REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1jxa_1_A DATA FIRST_RESID 1 DATA SEQUENCE CGIVGAIAQR DVAEILLEGL RRLEYRGYDS AGLAVVDAEG HMTRLRRLGK DATA SEQUENCE VQMLAQAAEE HPLHGGTGIA HTRWATHGEP SEVNAHPHVS EHIVVVHNGI DATA SEQUENCE IENHEPLREE LKARGYTFVS ETDTEVIAHL VNWELKQGGT LREAVLRAIP DATA SEQUENCE QLRGAYGTVI MDSRHPDTLL AARSGSPLVI GLGMGENFIA SDQLALLPVT DATA SEQUENCE RRFIFLEEGD IAEITRRSVN IFDKTGAEVK RQDIESNLQY DAGDKGIYRH DATA SEQUENCE YMQKEIYEQP NAIKNTLTGR ISHGQVDLSE LGPNADELLS KVEHIQILAC DATA SEQUENCE GTSYNSGMVS RYWFESLAGI PCDVEIASEF RYRKSAVRRN SLMITLSQSG DATA SEQUENCE ETADTLAGLR LSKELGYLGS LAICNVPGSS LVRESDLALM TNAGTEIGVA DATA SEQUENCE STKAFTTQLT VLLMLVAKLS KLKGLDASIE HDIVHGLQAL PSRIEQMLSQ DATA SEQUENCE DKRIEALAED FSDKHHALFL GRGDQYPIAL EGALKLKEIS YIHAEAYAAG DATA SEQUENCE ELKHGPLALI DADMPVIVVA PNNELLEKLK SNIEEVRARG GQLYVFADQD DATA SEQUENCE AGFVSSDNMH IIEMPHVEEV IAPIFYTVPL QLLAYHVALI KGTDVDQPRN DATA SEQUENCE LAKSVTVE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 175.041 174.990 0.084 0.000 1.270 1 C CA 0.000 59.097 59.018 0.131 0.000 1.963 1 C CB 0.000 27.813 27.740 0.122 0.000 2.134 2 G N 0.896 109.713 108.800 0.028 0.000 2.370 2 G HA2 0.640 4.738 3.960 0.230 0.000 0.317 2 G HA3 0.640 4.738 3.960 0.230 0.000 0.317 2 G C -1.118 173.839 174.900 0.096 0.000 1.162 2 G CA -0.001 45.096 45.100 -0.005 0.000 0.922 2 G HN 0.823 nan 8.290 nan 0.000 0.454 3 I N 3.408 124.054 120.570 0.128 0.000 2.500 3 I HA 0.539 4.846 4.170 0.230 0.000 0.286 3 I C -1.319 174.874 176.117 0.128 0.000 1.063 3 I CA -0.612 60.801 61.300 0.190 0.000 1.062 3 I CB 1.842 39.988 38.000 0.242 0.000 1.223 3 I HN 0.192 nan 8.210 nan 0.000 0.435 4 V N 5.723 125.709 119.914 0.121 0.000 2.919 4 V HA 0.904 5.162 4.120 0.230 0.000 0.316 4 V C 0.274 176.440 176.094 0.121 0.000 1.077 4 V CA -0.522 61.842 62.300 0.107 0.000 0.977 4 V CB 1.911 33.781 31.823 0.079 0.000 1.039 4 V HN 0.895 nan 8.190 nan 0.000 0.441 5 G N 1.139 110.028 108.800 0.148 0.000 2.608 5 G HA2 0.704 4.802 3.960 0.230 0.000 0.285 5 G HA3 0.704 4.802 3.960 0.230 0.000 0.285 5 G C -0.791 174.221 174.900 0.186 0.000 1.407 5 G CA 0.170 45.352 45.100 0.137 0.000 1.276 5 G HN 1.056 nan 8.290 nan 0.000 0.587 6 A N 1.968 124.875 122.820 0.145 0.000 2.269 6 A HA 0.937 5.395 4.320 0.230 0.000 0.327 6 A C 0.005 177.508 177.584 -0.135 0.000 1.112 6 A CA -0.895 51.164 52.037 0.037 0.000 0.865 6 A CB 1.247 20.351 19.000 0.174 0.000 1.227 6 A HN 1.699 nan 8.150 nan 0.000 0.498 7 I N -0.713 119.665 120.570 -0.321 0.000 2.726 7 I HA 0.476 4.784 4.170 0.230 0.000 0.270 7 I C -0.367 175.589 176.117 -0.269 0.000 1.711 7 I CA -0.005 61.169 61.300 -0.211 0.000 0.803 7 I CB -0.383 37.520 38.000 -0.161 0.000 1.667 7 I HN 0.871 nan 8.210 nan 0.000 0.522 8 A N 3.235 125.923 122.820 -0.219 0.000 3.540 8 A HA 0.569 5.027 4.320 0.230 0.000 0.180 8 A C 0.589 178.131 177.584 -0.069 0.000 1.231 8 A CA 0.165 52.101 52.037 -0.168 0.000 0.873 8 A CB 1.104 20.024 19.000 -0.133 0.000 1.548 8 A HN 0.649 nan 8.150 nan 0.000 0.570 9 Q N -0.754 119.027 119.800 -0.032 0.000 2.471 9 Q HA 0.106 4.583 4.340 0.230 0.000 0.241 9 Q C 0.624 176.631 176.000 0.012 0.000 0.886 9 Q CA -0.144 55.653 55.803 -0.010 0.000 0.953 9 Q CB 0.023 28.756 28.738 -0.009 0.000 1.108 9 Q HN 0.719 nan 8.270 nan 0.000 0.575 10 R N 1.201 121.716 120.500 0.025 0.000 2.919 10 R HA 0.152 4.630 4.340 0.230 0.000 0.284 10 R C -0.488 175.843 176.300 0.052 0.000 1.104 10 R CA -0.242 55.885 56.100 0.044 0.000 1.207 10 R CB -0.142 30.193 30.300 0.058 0.000 1.162 10 R HN -0.024 nan 8.270 nan 0.000 0.561 11 D N 0.671 121.111 120.400 0.067 0.000 2.425 11 D HA 0.034 4.812 4.640 0.230 0.000 0.247 11 D C 0.972 177.313 176.300 0.069 0.000 1.147 11 D CA -0.039 54.005 54.000 0.072 0.000 0.879 11 D CB 1.566 42.417 40.800 0.085 0.000 1.179 11 D HN 0.488 nan 8.370 nan 0.000 0.456 12 V N 0.465 120.418 119.914 0.064 0.000 3.660 12 V HA 0.227 4.485 4.120 0.230 0.000 0.276 12 V C 1.708 177.847 176.094 0.073 0.000 1.317 12 V CA 0.620 62.976 62.300 0.093 0.000 1.097 12 V CB 0.039 31.915 31.823 0.088 0.000 0.863 12 V HN 0.471 nan 8.190 nan 0.000 0.438 13 A N 1.423 124.262 122.820 0.032 0.000 1.834 13 A HA -0.263 4.195 4.320 0.230 0.000 0.216 13 A C 2.129 179.721 177.584 0.014 0.000 1.203 13 A CA 2.069 54.113 52.037 0.011 0.000 0.621 13 A CB -0.844 18.137 19.000 -0.030 0.000 0.841 13 A HN 0.633 nan 8.150 nan 0.000 0.446 14 E N -0.734 119.470 120.200 0.007 0.000 2.501 14 E HA -0.104 4.383 4.350 0.230 0.000 0.203 14 E C 1.283 177.887 176.600 0.006 0.000 1.072 14 E CA 0.484 56.886 56.400 0.003 0.000 0.885 14 E CB -0.197 29.505 29.700 0.002 0.000 0.813 14 E HN 0.715 nan 8.360 nan 0.000 0.556 15 I N -0.569 120.015 120.570 0.022 0.000 3.098 15 I HA -0.130 4.178 4.170 0.230 0.000 0.241 15 I C 2.090 178.217 176.117 0.017 0.000 1.081 15 I CA -0.030 61.276 61.300 0.010 0.000 1.487 15 I CB -0.166 37.859 38.000 0.042 0.000 1.366 15 I HN 0.088 nan 8.210 nan 0.000 0.463 16 L N 0.882 122.139 121.223 0.056 0.000 2.064 16 L HA -0.351 4.126 4.340 0.230 0.000 0.234 16 L C 2.565 179.446 176.870 0.018 0.000 1.103 16 L CA 1.894 56.764 54.840 0.050 0.000 0.824 16 L CB -1.230 40.863 42.059 0.057 0.000 0.919 16 L HN 0.327 nan 8.230 nan 0.000 0.447 17 L N -0.820 120.408 121.223 0.008 0.000 2.187 17 L HA -0.221 4.257 4.340 0.230 0.000 0.213 17 L C 2.555 179.416 176.870 -0.015 0.000 1.100 17 L CA 1.200 56.037 54.840 -0.005 0.000 0.765 17 L CB -0.526 41.529 42.059 -0.007 0.000 0.904 17 L HN 0.322 nan 8.230 nan 0.000 0.437 18 E N 0.776 120.966 120.200 -0.016 0.000 2.028 18 E HA -0.123 4.365 4.350 0.230 0.000 0.190 18 E C 2.220 178.798 176.600 -0.037 0.000 0.984 18 E CA 1.375 57.759 56.400 -0.027 0.000 0.800 18 E CB -0.482 29.198 29.700 -0.033 0.000 0.758 18 E HN 0.266 nan 8.360 nan 0.000 0.448 19 G N 1.660 110.440 108.800 -0.035 0.000 2.574 19 G HA2 -0.308 3.789 3.960 0.230 0.000 0.220 19 G HA3 -0.308 3.789 3.960 0.230 0.000 0.220 19 G C 1.591 176.458 174.900 -0.056 0.000 1.173 19 G CA 1.305 46.381 45.100 -0.039 0.000 0.772 19 G HN 0.279 nan 8.290 nan 0.000 0.585 20 L N -0.214 120.982 121.223 -0.044 0.000 1.944 20 L HA -0.155 4.322 4.340 0.230 0.000 0.218 20 L C 3.164 179.981 176.870 -0.088 0.000 1.075 20 L CA 1.939 56.740 54.840 -0.066 0.000 0.767 20 L CB -0.744 41.286 42.059 -0.048 0.000 0.890 20 L HN 0.246 nan 8.230 nan 0.000 0.434 21 R N 0.010 120.473 120.500 -0.062 0.000 2.208 21 R HA -0.245 4.233 4.340 0.230 0.000 0.262 21 R C 1.870 178.116 176.300 -0.090 0.000 1.166 21 R CA 1.746 57.811 56.100 -0.059 0.000 0.987 21 R CB -0.440 29.842 30.300 -0.030 0.000 0.887 21 R HN 0.399 nan 8.270 nan 0.000 0.459 22 R N 0.257 120.693 120.500 -0.106 0.000 2.426 22 R HA 0.210 4.688 4.340 0.230 0.000 0.263 22 R C 0.472 176.596 176.300 -0.292 0.000 0.961 22 R CA 0.132 56.145 56.100 -0.144 0.000 1.086 22 R CB 0.558 30.808 30.300 -0.084 0.000 1.186 22 R HN 0.153 nan 8.270 nan 0.000 0.537 23 L N -0.683 120.354 121.223 -0.309 0.000 3.431 23 L HA 0.217 4.695 4.340 0.230 0.000 0.316 23 L C 1.095 177.744 176.870 -0.369 0.000 1.305 23 L CA -0.024 54.526 54.840 -0.482 0.000 0.995 23 L CB 0.580 42.465 42.059 -0.290 0.000 1.411 23 L HN 0.192 nan 8.230 nan 0.000 0.610 24 E N 0.965 121.004 120.200 -0.268 0.000 2.274 24 E HA -0.192 4.296 4.350 0.230 0.000 0.194 24 E C 1.931 178.504 176.600 -0.046 0.000 0.996 24 E CA 1.297 57.622 56.400 -0.125 0.000 0.840 24 E CB 0.225 29.870 29.700 -0.091 0.000 0.772 24 E HN 0.627 nan 8.360 nan 0.000 0.491 25 Y N -0.336 119.905 120.300 -0.099 0.000 2.220 25 Y HA 0.094 4.782 4.550 0.231 0.000 0.291 25 Y C 1.715 177.609 175.900 -0.011 0.000 1.129 25 Y CA 0.562 58.590 58.100 -0.120 0.000 1.161 25 Y CB -0.648 37.697 38.460 -0.191 0.000 0.997 25 Y HN -0.168 nan 8.280 nan 0.000 0.522 26 R N 2.212 122.872 120.500 0.266 0.000 2.369 26 R HA 0.212 4.690 4.340 0.230 0.000 0.200 26 R C -0.101 176.291 176.300 0.154 0.000 1.046 26 R CA 0.754 57.038 56.100 0.308 0.000 1.057 26 R CB -0.937 29.436 30.300 0.121 0.000 0.888 26 R HN 0.680 nan 8.270 nan 0.000 0.474 27 G N 0.146 109.012 108.800 0.109 0.000 2.169 27 G HA2 0.171 4.269 3.960 0.230 0.000 0.286 27 G HA3 0.171 4.269 3.960 0.230 0.000 0.286 27 G C -1.128 173.800 174.900 0.047 0.000 1.742 27 G CA -0.743 44.347 45.100 -0.017 0.000 0.904 27 G HN 0.185 nan 8.290 nan 0.000 0.735 28 Y N -0.349 119.823 120.300 -0.215 0.000 2.811 28 Y HA 0.475 5.161 4.550 0.228 0.000 0.245 28 Y C 0.139 175.963 175.900 -0.128 0.000 1.041 28 Y CA -1.232 56.772 58.100 -0.161 0.000 1.110 28 Y CB -0.075 38.302 38.460 -0.138 0.000 1.212 28 Y HN 0.335 nan 8.280 nan 0.000 0.635 29 D N 0.814 121.116 120.400 -0.165 0.000 2.527 29 D HA 0.061 4.838 4.640 0.230 0.000 0.249 29 D C 0.599 176.871 176.300 -0.048 0.000 1.029 29 D CA 1.306 55.239 54.000 -0.111 0.000 0.951 29 D CB 0.276 41.008 40.800 -0.113 0.000 1.093 29 D HN 0.321 nan 8.370 nan 0.000 0.464 30 S N -0.411 115.255 115.700 -0.057 0.000 2.607 30 S HA 0.756 5.364 4.470 0.230 0.000 0.303 30 S C -0.594 173.953 174.600 -0.088 0.000 1.086 30 S CA -0.414 57.763 58.200 -0.038 0.000 0.995 30 S CB 2.681 65.882 63.200 0.002 0.000 1.084 30 S HN 0.249 nan 8.310 nan 0.000 0.507 31 A N 0.690 123.480 122.820 -0.051 0.000 2.533 31 A HA 1.037 5.495 4.320 0.230 0.000 0.293 31 A C 0.039 177.625 177.584 0.005 0.000 1.228 31 A CA -0.539 51.458 52.037 -0.068 0.000 0.689 31 A CB 0.820 19.784 19.000 -0.060 0.000 1.303 31 A HN 2.405 nan 8.150 nan 0.000 0.444 32 G N -0.660 108.152 108.800 0.020 0.000 2.277 32 G HA2 0.578 4.676 3.960 0.230 0.000 0.272 32 G HA3 0.578 4.676 3.960 0.230 0.000 0.272 32 G C -0.900 174.030 174.900 0.050 0.000 1.692 32 G CA -0.271 44.849 45.100 0.033 0.000 0.926 32 G HN 1.696 nan 8.290 nan 0.000 0.720 33 L N 0.035 121.273 121.223 0.025 0.000 2.400 33 L HA 1.003 5.480 4.340 0.230 0.000 0.264 33 L C 0.228 177.101 176.870 0.005 0.000 1.061 33 L CA -0.871 53.984 54.840 0.025 0.000 0.799 33 L CB 1.725 43.795 42.059 0.018 0.000 1.240 33 L HN 1.525 nan 8.230 nan 0.000 0.461 34 A N 1.815 124.636 122.820 0.002 0.000 2.457 34 A HA 0.612 5.070 4.320 0.230 0.000 0.283 34 A C -0.438 177.139 177.584 -0.012 0.000 1.166 34 A CA -0.382 51.645 52.037 -0.017 0.000 0.740 34 A CB 1.130 20.115 19.000 -0.025 0.000 1.181 34 A HN 0.888 nan 8.150 nan 0.000 0.446 35 V N 1.074 120.975 119.914 -0.022 0.000 3.193 35 V HA 0.964 5.221 4.120 0.230 0.000 0.320 35 V C -0.316 175.763 176.094 -0.025 0.000 1.112 35 V CA -0.561 61.732 62.300 -0.013 0.000 1.026 35 V CB 1.724 33.544 31.823 -0.005 0.000 1.128 35 V HN 1.265 nan 8.190 nan 0.000 0.452 36 V N 0.355 120.267 119.914 -0.002 0.000 2.888 36 V HA 0.641 4.898 4.120 0.230 0.000 0.309 36 V C -0.834 175.285 176.094 0.041 0.000 1.114 36 V CA -0.634 61.670 62.300 0.006 0.000 0.940 36 V CB 1.210 33.039 31.823 0.011 0.000 1.021 36 V HN 1.147 nan 8.190 nan 0.000 0.426 37 D N 2.976 123.421 120.400 0.075 0.000 2.451 37 D HA 0.624 5.402 4.640 0.230 0.000 0.259 37 D C 1.369 177.702 176.300 0.055 0.000 1.201 37 D CA 0.092 54.145 54.000 0.088 0.000 1.028 37 D CB 1.009 41.885 40.800 0.126 0.000 1.095 37 D HN 0.745 nan 8.370 nan 0.000 0.539 38 A N 0.340 123.183 122.820 0.039 0.000 1.863 38 A HA -0.366 4.092 4.320 0.230 0.000 0.218 38 A C 1.880 179.469 177.584 0.008 0.000 1.233 38 A CA 2.629 54.675 52.037 0.016 0.000 0.655 38 A CB -1.413 17.591 19.000 0.007 0.000 0.839 38 A HN 0.779 nan 8.150 nan 0.000 0.454 39 E N -2.096 118.113 120.200 0.015 0.000 2.108 39 E HA -0.071 4.417 4.350 0.230 0.000 0.203 39 E C 1.448 178.054 176.600 0.008 0.000 1.022 39 E CA 1.273 57.677 56.400 0.007 0.000 0.823 39 E CB -0.306 29.403 29.700 0.015 0.000 0.744 39 E HN 0.963 nan 8.360 nan 0.000 0.456 40 G N -0.450 108.376 108.800 0.043 0.000 2.559 40 G HA2 -0.198 3.900 3.960 0.230 0.000 0.202 40 G HA3 -0.198 3.900 3.960 0.230 0.000 0.202 40 G C -0.189 174.771 174.900 0.100 0.000 0.992 40 G CA -0.106 45.018 45.100 0.041 0.000 0.764 40 G HN 0.423 nan 8.290 nan 0.000 0.525 41 H N 1.619 120.698 119.070 0.015 0.000 3.226 41 H HA 0.354 5.048 4.556 0.230 0.000 0.260 41 H C 1.145 176.494 175.328 0.036 0.000 0.967 41 H CA 0.239 56.303 56.048 0.027 0.000 1.435 41 H CB 0.292 30.075 29.762 0.034 0.000 1.533 41 H HN 0.446 nan 8.280 nan 0.000 0.525 42 M N 4.363 123.909 119.600 -0.091 0.000 2.167 42 M HA 0.045 4.663 4.480 0.230 0.000 0.300 42 M C -0.428 175.657 176.300 -0.359 0.000 1.171 42 M CA 0.854 56.067 55.300 -0.145 0.000 1.171 42 M CB 0.782 33.353 32.600 -0.047 0.000 1.396 42 M HN 0.513 nan 8.290 nan 0.000 0.466 43 T N 2.455 116.882 114.554 -0.211 0.000 4.099 43 T HA 0.202 4.690 4.350 0.230 0.000 0.216 43 T C -0.579 174.065 174.700 -0.092 0.000 0.945 43 T CA -0.702 61.276 62.100 -0.204 0.000 1.581 43 T CB -0.221 68.515 68.868 -0.221 0.000 0.752 43 T HN 0.784 nan 8.240 nan 0.000 0.623 44 R N 1.898 122.358 120.500 -0.067 0.000 2.698 44 R HA 0.431 4.909 4.340 0.230 0.000 0.266 44 R C -1.231 175.050 176.300 -0.032 0.000 1.026 44 R CA 0.071 56.145 56.100 -0.042 0.000 1.102 44 R CB 0.308 30.587 30.300 -0.034 0.000 0.978 44 R HN 0.346 nan 8.270 nan 0.000 0.436 45 L N 3.573 124.781 121.223 -0.024 0.000 2.588 45 L HA 0.416 4.894 4.340 0.230 0.000 0.263 45 L C -1.442 175.423 176.870 -0.008 0.000 0.935 45 L CA -0.374 54.454 54.840 -0.019 0.000 0.891 45 L CB 1.827 43.874 42.059 -0.021 0.000 1.318 45 L HN 0.780 nan 8.230 nan 0.000 0.409 46 R N 3.618 124.115 120.500 -0.005 0.000 2.744 46 R HA 0.935 5.412 4.340 0.230 0.000 0.279 46 R C -1.099 175.204 176.300 0.005 0.000 0.977 46 R CA -0.947 55.158 56.100 0.008 0.000 0.906 46 R CB 2.059 32.372 30.300 0.021 0.000 1.197 46 R HN 0.283 nan 8.270 nan 0.000 0.463 47 R N 1.743 122.248 120.500 0.007 0.000 2.584 47 R HA 0.327 4.805 4.340 0.230 0.000 0.276 47 R C -1.208 175.097 176.300 0.007 0.000 1.046 47 R CA -1.178 54.925 56.100 0.004 0.000 0.906 47 R CB 1.855 32.153 30.300 -0.003 0.000 1.215 47 R HN 0.345 nan 8.270 nan 0.000 0.449 48 L N 1.721 122.951 121.223 0.011 0.000 2.453 48 L HA 0.466 4.943 4.340 0.230 0.000 0.272 48 L C 1.261 178.135 176.870 0.006 0.000 1.182 48 L CA 1.156 56.002 54.840 0.011 0.000 0.858 48 L CB 0.381 42.448 42.059 0.014 0.000 1.120 48 L HN 0.941 nan 8.230 nan 0.000 0.474 49 G N 2.562 111.365 108.800 0.004 0.000 2.316 49 G HA2 -0.003 4.095 3.960 0.230 0.000 0.349 49 G HA3 -0.003 4.095 3.960 0.230 0.000 0.349 49 G C -0.838 174.074 174.900 0.021 0.000 1.274 49 G CA -1.018 44.090 45.100 0.013 0.000 1.018 49 G HN 0.398 nan 8.290 nan 0.000 0.486 50 K N -0.531 119.888 120.400 0.031 0.000 2.188 50 K HA 0.344 4.801 4.320 0.230 0.000 0.246 50 K C 1.710 178.313 176.600 0.005 0.000 1.026 50 K CA 0.015 56.320 56.287 0.029 0.000 0.871 50 K CB 0.644 33.155 32.500 0.019 0.000 1.042 50 K HN 0.718 nan 8.250 nan 0.000 0.509 51 V N 0.967 120.877 119.914 -0.007 0.000 2.407 51 V HA -0.268 3.989 4.120 0.230 0.000 0.248 51 V C 2.298 178.384 176.094 -0.012 0.000 1.055 51 V CA 1.966 64.254 62.300 -0.020 0.000 1.049 51 V CB -0.241 31.562 31.823 -0.033 0.000 0.662 51 V HN 0.687 nan 8.190 nan 0.000 0.455 52 Q N -1.086 118.709 119.800 -0.009 0.000 2.197 52 Q HA -0.245 4.233 4.340 0.230 0.000 0.207 52 Q C 2.081 178.079 176.000 -0.003 0.000 0.984 52 Q CA 2.049 57.849 55.803 -0.006 0.000 0.869 52 Q CB -0.276 28.460 28.738 -0.004 0.000 0.906 52 Q HN 0.469 nan 8.270 nan 0.000 0.426 53 M N -0.707 118.893 119.600 -0.001 0.000 2.144 53 M HA -0.172 4.446 4.480 0.230 0.000 0.260 53 M C 1.828 178.127 176.300 -0.003 0.000 1.067 53 M CA 1.187 56.487 55.300 0.000 0.000 1.095 53 M CB -0.980 31.621 32.600 0.002 0.000 1.365 53 M HN 0.306 nan 8.290 nan 0.000 0.406 54 L N 0.045 121.265 121.223 -0.006 0.000 1.973 54 L HA -0.048 4.430 4.340 0.230 0.000 0.208 54 L C 2.518 179.385 176.870 -0.004 0.000 1.073 54 L CA 2.126 56.962 54.840 -0.007 0.000 0.746 54 L CB -1.259 40.795 42.059 -0.009 0.000 0.891 54 L HN 0.292 nan 8.230 nan 0.000 0.433 55 A N -0.917 121.900 122.820 -0.005 0.000 1.893 55 A HA -0.423 4.035 4.320 0.230 0.000 0.222 55 A C 2.180 179.766 177.584 0.003 0.000 1.309 55 A CA 2.727 54.762 52.037 -0.003 0.000 0.681 55 A CB -1.065 17.933 19.000 -0.004 0.000 0.842 55 A HN 0.665 nan 8.150 nan 0.000 0.468 56 Q N -1.231 118.572 119.800 0.004 0.000 2.181 56 Q HA -0.009 4.469 4.340 0.230 0.000 0.205 56 Q C 1.885 177.895 176.000 0.017 0.000 0.980 56 Q CA 1.187 56.997 55.803 0.011 0.000 0.862 56 Q CB -0.336 28.407 28.738 0.009 0.000 0.905 56 Q HN 0.711 nan 8.270 nan 0.000 0.429 57 A N -0.474 122.350 122.820 0.006 0.000 2.310 57 A HA 0.397 4.855 4.320 0.230 0.000 0.230 57 A C 1.296 178.888 177.584 0.013 0.000 1.294 57 A CA 0.687 52.722 52.037 -0.003 0.000 0.898 57 A CB -0.131 18.852 19.000 -0.027 0.000 0.917 57 A HN 0.337 nan 8.150 nan 0.000 0.491 58 A N -0.629 122.206 122.820 0.025 0.000 1.988 58 A HA 0.195 4.652 4.320 0.230 0.000 0.198 58 A C 1.625 179.234 177.584 0.041 0.000 1.507 58 A CA 0.643 52.696 52.037 0.027 0.000 0.901 58 A CB -0.099 18.902 19.000 0.001 0.000 1.007 58 A HN 0.394 nan 8.150 nan 0.000 0.502 59 E N 0.805 121.025 120.200 0.033 0.000 2.130 59 E HA -0.241 4.247 4.350 0.230 0.000 0.196 59 E C 1.601 178.237 176.600 0.060 0.000 0.998 59 E CA 1.499 57.919 56.400 0.033 0.000 0.806 59 E CB -0.221 29.494 29.700 0.026 0.000 0.738 59 E HN 0.700 nan 8.360 nan 0.000 0.459 60 E N -0.273 119.992 120.200 0.108 0.000 2.204 60 E HA -0.117 4.371 4.350 0.230 0.000 0.194 60 E C 0.204 176.975 176.600 0.285 0.000 0.989 60 E CA 0.769 57.291 56.400 0.202 0.000 0.824 60 E CB 0.118 29.960 29.700 0.237 0.000 0.756 60 E HN 0.264 nan 8.360 nan 0.000 0.477 61 H N -1.373 117.700 119.070 0.005 0.000 2.695 61 H HA 0.223 4.917 4.556 0.230 0.000 0.222 61 H C -2.632 172.684 175.328 -0.019 0.000 1.412 61 H CA -1.855 54.200 56.048 0.011 0.000 1.347 61 H CB 0.386 30.157 29.762 0.016 0.000 1.858 61 H HN -0.002 nan 8.280 nan 0.000 0.519 62 P HA -0.086 nan 4.420 nan 0.000 0.263 62 P C -0.642 176.504 177.300 -0.257 0.000 1.168 62 P CA 0.314 63.337 63.100 -0.129 0.000 0.759 62 P CB 0.718 32.343 31.700 -0.125 0.000 0.782 63 L N 4.666 125.691 121.223 -0.329 0.000 2.298 63 L HA 0.333 4.810 4.340 0.230 0.000 0.284 63 L C 0.445 177.099 176.870 -0.361 0.000 1.013 63 L CA -0.136 54.565 54.840 -0.232 0.000 0.824 63 L CB 0.674 42.671 42.059 -0.103 0.000 1.221 63 L HN 0.412 nan 8.230 nan 0.000 0.418 64 H N 2.204 121.296 119.070 0.037 0.000 2.458 64 H HA 0.876 5.570 4.556 0.230 0.000 0.330 64 H C 0.211 175.556 175.328 0.028 0.000 1.111 64 H CA -0.500 55.568 56.048 0.034 0.000 1.245 64 H CB 2.125 31.910 29.762 0.038 0.000 1.456 64 H HN 0.750 nan 8.280 nan 0.000 0.488 65 G N -0.300 108.573 108.800 0.122 0.000 2.325 65 G HA2 0.329 4.427 3.960 0.230 0.000 0.297 65 G HA3 0.329 4.427 3.960 0.230 0.000 0.297 65 G C -0.257 174.673 174.900 0.050 0.000 1.448 65 G CA -0.113 45.029 45.100 0.070 0.000 0.838 65 G HN 0.694 nan 8.290 nan 0.000 0.579 66 G N -1.155 107.662 108.800 0.029 0.000 4.008 66 G HA2 0.465 4.563 3.960 0.230 0.000 0.278 66 G HA3 0.465 4.563 3.960 0.230 0.000 0.278 66 G C -0.089 174.804 174.900 -0.012 0.000 1.021 66 G CA 0.642 45.749 45.100 0.012 0.000 0.833 66 G HN 0.869 nan 8.290 nan 0.000 0.454 67 T N 0.601 115.156 114.554 0.001 0.000 3.008 67 T HA 0.637 5.125 4.350 0.230 0.000 0.328 67 T C -0.063 174.642 174.700 0.008 0.000 1.020 67 T CA -0.170 61.928 62.100 -0.004 0.000 1.043 67 T CB 1.476 70.345 68.868 0.002 0.000 1.010 67 T HN 0.406 nan 8.240 nan 0.000 0.466 68 G N 2.211 111.020 108.800 0.015 0.000 2.672 68 G HA2 0.846 4.944 3.960 0.230 0.000 0.292 68 G HA3 0.846 4.944 3.960 0.230 0.000 0.292 68 G C -1.317 173.605 174.900 0.038 0.000 1.375 68 G CA -0.909 44.205 45.100 0.023 0.000 0.890 68 G HN 0.858 nan 8.290 nan 0.000 0.476 69 I N -1.858 118.734 120.570 0.037 0.000 2.571 69 I HA 0.810 5.117 4.170 0.230 0.000 0.289 69 I C -0.048 176.106 176.117 0.062 0.000 1.115 69 I CA -1.110 60.223 61.300 0.055 0.000 1.045 69 I CB 1.734 39.759 38.000 0.042 0.000 1.238 69 I HN 0.772 nan 8.210 nan 0.000 0.424 70 A N 5.260 128.133 122.820 0.089 0.000 3.158 70 A HA 0.814 5.272 4.320 0.230 0.000 0.217 70 A C -0.467 177.241 177.584 0.205 0.000 1.469 70 A CA -0.352 51.748 52.037 0.104 0.000 0.885 70 A CB 0.816 19.857 19.000 0.069 0.000 1.662 70 A HN 1.083 nan 8.150 nan 0.000 0.512 71 H N -0.849 118.237 119.070 0.026 0.000 3.506 71 H HA 0.157 4.850 4.556 0.229 0.000 0.424 71 H C -1.358 173.964 175.328 -0.010 0.000 1.645 71 H CA 0.163 56.228 56.048 0.028 0.000 1.713 71 H CB -0.194 29.612 29.762 0.074 0.000 2.852 71 H HN 1.004 nan 8.280 nan 0.000 0.436 72 T N 2.938 117.166 114.554 -0.544 0.000 2.923 72 T HA 0.772 5.260 4.350 0.230 0.000 0.281 72 T C 0.283 174.516 174.700 -0.777 0.000 0.995 72 T CA -0.992 60.806 62.100 -0.504 0.000 0.985 72 T CB 2.742 71.464 68.868 -0.244 0.000 1.114 72 T HN 0.629 nan 8.240 nan 0.000 0.548 73 R N -1.069 119.198 120.500 -0.388 0.000 2.734 73 R HA 0.361 4.838 4.340 0.230 0.000 0.271 73 R C -2.031 174.231 176.300 -0.063 0.000 1.021 73 R CA -0.847 55.126 56.100 -0.212 0.000 0.893 73 R CB 1.792 31.988 30.300 -0.173 0.000 1.244 73 R HN 0.708 nan 8.270 nan 0.000 0.464 74 W N 2.503 123.711 121.300 -0.154 0.000 2.278 74 W HA 0.543 5.338 4.660 0.226 0.000 0.317 74 W C -1.116 175.291 176.519 -0.186 0.000 1.030 74 W CA -1.148 56.088 57.345 -0.182 0.000 1.334 74 W CB 0.990 30.367 29.460 -0.139 0.000 1.215 74 W HN 0.616 nan 8.180 nan 0.000 0.405 75 A N 4.613 127.538 122.820 0.175 0.000 2.343 75 A HA 0.449 4.907 4.320 0.230 0.000 0.305 75 A C 0.641 178.215 177.584 -0.017 0.000 1.308 75 A CA 0.167 52.207 52.037 0.005 0.000 0.949 75 A CB 0.601 19.600 19.000 -0.001 0.000 1.148 75 A HN 0.596 nan 8.150 nan 0.000 0.545 76 T N 1.106 115.464 114.554 -0.325 0.000 3.246 76 T HA 0.035 4.523 4.350 0.230 0.000 0.231 76 T C 1.479 176.010 174.700 -0.281 0.000 0.986 76 T CA 1.428 63.326 62.100 -0.337 0.000 1.340 76 T CB -0.527 68.010 68.868 -0.550 0.000 1.063 76 T HN 0.973 nan 8.240 nan 0.000 0.427 77 H N 1.027 120.072 119.070 -0.042 0.000 2.559 77 H HA 0.321 5.014 4.556 0.229 0.000 0.290 77 H C 1.332 176.665 175.328 0.009 0.000 1.073 77 H CA 0.349 56.385 56.048 -0.020 0.000 1.205 77 H CB -1.178 28.571 29.762 -0.021 0.000 1.338 77 H HN 0.570 nan 8.280 nan 0.000 0.619 78 G N 0.062 108.854 108.800 -0.014 0.000 2.595 78 G HA2 -0.392 3.706 3.960 0.230 0.000 0.297 78 G HA3 -0.392 3.706 3.960 0.230 0.000 0.297 78 G C -0.250 174.723 174.900 0.121 0.000 1.181 78 G CA 0.256 45.388 45.100 0.054 0.000 0.963 78 G HN 0.775 nan 8.290 nan 0.000 0.541 79 E N -0.369 119.913 120.200 0.137 0.000 8.380 79 E HA -0.124 4.364 4.350 0.230 0.000 0.467 79 E C -2.720 173.942 176.600 0.104 0.000 0.976 79 E CA 0.442 56.924 56.400 0.137 0.000 1.699 79 E CB -0.695 29.131 29.700 0.211 0.000 0.997 79 E HN 0.560 nan 8.360 nan 0.000 0.265 80 P HA -0.049 nan 4.420 nan 0.000 0.247 80 P C 0.300 177.656 177.300 0.094 0.000 1.147 80 P CA 0.604 63.750 63.100 0.077 0.000 0.964 80 P CB 0.252 31.994 31.700 0.071 0.000 0.944 81 S N 2.361 118.109 115.700 0.080 0.000 2.383 81 S HA -0.210 4.397 4.470 0.230 0.000 0.229 81 S C 1.592 176.247 174.600 0.092 0.000 1.030 81 S CA 1.394 59.643 58.200 0.082 0.000 1.002 81 S CB -0.280 62.951 63.200 0.052 0.000 0.829 81 S HN 0.543 nan 8.310 nan 0.000 0.467 82 E N -0.046 120.200 120.200 0.077 0.000 2.435 82 E HA 0.017 4.505 4.350 0.230 0.000 0.195 82 E C 1.615 178.277 176.600 0.103 0.000 1.029 82 E CA 0.153 56.598 56.400 0.076 0.000 0.865 82 E CB 0.237 29.968 29.700 0.050 0.000 0.833 82 E HN 0.274 nan 8.360 nan 0.000 0.510 83 V N 0.900 120.885 119.914 0.117 0.000 2.500 83 V HA -0.108 4.149 4.120 0.230 0.000 0.243 83 V C 1.722 177.949 176.094 0.221 0.000 1.039 83 V CA 1.176 63.558 62.300 0.137 0.000 1.053 83 V CB -0.239 31.645 31.823 0.101 0.000 0.695 83 V HN 0.301 nan 8.190 nan 0.000 0.463 84 N N 0.656 119.492 118.700 0.225 0.000 2.322 84 N HA 0.196 5.074 4.740 0.230 0.000 0.216 84 N C 0.191 175.957 175.510 0.427 0.000 1.144 84 N CA 0.075 53.309 53.050 0.308 0.000 0.830 84 N CB 0.202 38.824 38.487 0.225 0.000 1.034 84 N HN 0.468 nan 8.380 nan 0.000 0.484 85 A N 0.422 123.454 122.820 0.353 0.000 2.306 85 A HA 0.351 4.809 4.320 0.230 0.000 0.314 85 A C -0.543 177.082 177.584 0.069 0.000 1.164 85 A CA -0.447 51.733 52.037 0.238 0.000 0.822 85 A CB 0.413 19.490 19.000 0.129 0.000 1.130 85 A HN 0.475 nan 8.150 nan 0.000 0.496 86 H N 1.405 120.411 119.070 -0.107 0.000 2.505 86 H HA 0.332 5.026 4.556 0.230 0.000 0.351 86 H C -2.237 172.996 175.328 -0.157 0.000 1.151 86 H CA -1.754 54.051 56.048 -0.404 0.000 1.339 86 H CB 0.902 30.320 29.762 -0.574 0.000 1.483 86 H HN 0.464 nan 8.280 nan 0.000 0.558 87 P HA 0.136 nan 4.420 nan 0.000 0.280 87 P C -0.836 176.153 177.300 -0.519 0.000 1.272 87 P CA -0.414 62.491 63.100 -0.325 0.000 0.819 87 P CB 1.073 32.680 31.700 -0.155 0.000 1.122 88 H N -0.681 118.290 119.070 -0.165 0.000 2.466 88 H HA 0.336 5.030 4.556 0.229 0.000 0.338 88 H C -0.443 174.792 175.328 -0.155 0.000 1.091 88 H CA -0.770 55.189 56.048 -0.147 0.000 1.207 88 H CB 1.611 31.252 29.762 -0.201 0.000 1.466 88 H HN 0.143 nan 8.280 nan 0.000 0.493 89 V N 1.258 121.174 119.914 0.004 0.000 2.240 89 V HA 0.216 4.474 4.120 0.230 0.000 0.265 89 V C 0.673 176.740 176.094 -0.046 0.000 1.073 89 V CA -0.708 61.575 62.300 -0.029 0.000 0.857 89 V CB 0.634 32.456 31.823 -0.002 0.000 1.114 89 V HN 0.685 nan 8.190 nan 0.000 0.469 90 S N 4.272 119.886 115.700 -0.143 0.000 3.455 90 S HA 0.218 4.825 4.470 0.230 0.000 0.288 90 S C 0.847 175.418 174.600 -0.048 0.000 1.231 90 S CA 0.743 58.842 58.200 -0.167 0.000 1.031 90 S CB -1.017 61.937 63.200 -0.411 0.000 1.570 90 S HN 1.036 nan 8.310 nan 0.000 0.519 91 E N 1.744 121.974 120.200 0.050 0.000 3.317 91 E HA -0.351 4.137 4.350 0.230 0.000 0.436 91 E C 0.750 177.416 176.600 0.110 0.000 1.571 91 E CA 2.185 58.651 56.400 0.110 0.000 1.219 91 E CB -1.226 28.585 29.700 0.186 0.000 1.424 91 E HN 1.021 nan 8.360 nan 0.000 0.457 92 H N 0.433 119.531 119.070 0.046 0.000 2.595 92 H HA 0.238 4.931 4.556 0.230 0.000 0.265 92 H C 0.767 176.110 175.328 0.025 0.000 0.953 92 H CA 0.086 56.159 56.048 0.041 0.000 1.197 92 H CB 0.306 30.104 29.762 0.059 0.000 1.438 92 H HN 0.096 nan 8.280 nan 0.000 0.531 93 I N 3.530 123.922 120.570 -0.296 0.000 2.379 93 I HA 0.090 4.398 4.170 0.230 0.000 0.290 93 I C 0.030 176.068 176.117 -0.132 0.000 1.063 93 I CA -0.717 60.462 61.300 -0.201 0.000 1.351 93 I CB 1.130 38.966 38.000 -0.274 0.000 1.410 93 I HN -0.098 nan 8.210 nan 0.000 0.505 94 V N 7.850 127.717 119.914 -0.078 0.000 2.483 94 V HA 0.600 4.857 4.120 0.230 0.000 0.295 94 V C 0.227 176.261 176.094 -0.099 0.000 1.035 94 V CA -0.599 61.650 62.300 -0.085 0.000 0.896 94 V CB 2.271 34.063 31.823 -0.052 0.000 0.986 94 V HN 0.460 nan 8.190 nan 0.000 0.447 95 V N 3.956 123.784 119.914 -0.143 0.000 3.102 95 V HA 0.829 5.087 4.120 0.230 0.000 0.312 95 V C -0.637 175.323 176.094 -0.225 0.000 1.135 95 V CA -0.797 61.406 62.300 -0.163 0.000 1.022 95 V CB 2.335 34.035 31.823 -0.205 0.000 1.056 95 V HN 0.831 nan 8.190 nan 0.000 0.436 96 V N 0.160 119.965 119.914 -0.183 0.000 2.789 96 V HA 0.796 5.054 4.120 0.230 0.000 0.300 96 V C -1.065 175.025 176.094 -0.006 0.000 1.184 96 V CA -0.460 61.724 62.300 -0.194 0.000 0.930 96 V CB 1.407 33.207 31.823 -0.040 0.000 1.041 96 V HN 1.258 nan 8.190 nan 0.000 0.430 97 H N 2.522 121.588 119.070 -0.007 0.000 2.927 97 H HA 0.793 5.487 4.556 0.230 0.000 0.316 97 H C -1.353 174.088 175.328 0.188 0.000 1.403 97 H CA -1.764 54.345 56.048 0.102 0.000 1.288 97 H CB 1.685 31.498 29.762 0.085 0.000 1.944 97 H HN 0.595 nan 8.280 nan 0.000 0.629 98 N N -0.662 118.172 118.700 0.223 0.000 2.519 98 N HA 0.555 5.433 4.740 0.230 0.000 0.286 98 N C -0.533 174.916 175.510 -0.101 0.000 1.079 98 N CA 0.716 53.830 53.050 0.106 0.000 0.878 98 N CB 1.735 40.298 38.487 0.128 0.000 1.375 98 N HN 1.225 nan 8.380 nan 0.000 0.514 99 G N 0.969 109.630 108.800 -0.231 0.000 2.302 99 G HA2 0.126 4.224 3.960 0.230 0.000 0.264 99 G HA3 0.126 4.224 3.960 0.230 0.000 0.264 99 G C -1.815 172.953 174.900 -0.220 0.000 1.335 99 G CA -0.811 44.185 45.100 -0.173 0.000 0.982 99 G HN 0.350 nan 8.290 nan 0.000 0.473 100 I N 0.767 121.279 120.570 -0.097 0.000 2.499 100 I HA 0.474 4.782 4.170 0.230 0.000 0.288 100 I C -0.343 175.765 176.117 -0.014 0.000 1.048 100 I CA -0.716 60.539 61.300 -0.075 0.000 1.062 100 I CB 2.016 39.979 38.000 -0.061 0.000 1.238 100 I HN 0.361 nan 8.210 nan 0.000 0.426 101 I N 5.988 126.535 120.570 -0.038 0.000 2.297 101 I HA 0.220 4.528 4.170 0.230 0.000 0.291 101 I C 1.169 177.297 176.117 0.019 0.000 1.033 101 I CA 0.009 61.315 61.300 0.010 0.000 1.253 101 I CB 1.041 39.047 38.000 0.011 0.000 1.396 101 I HN 0.731 nan 8.210 nan 0.000 0.476 102 E N 5.285 125.522 120.200 0.062 0.000 1.997 102 E HA -0.215 4.273 4.350 0.230 0.000 0.201 102 E C 1.310 178.015 176.600 0.175 0.000 1.011 102 E CA 1.719 58.174 56.400 0.093 0.000 0.847 102 E CB -0.038 29.706 29.700 0.074 0.000 0.787 102 E HN 0.675 nan 8.360 nan 0.000 0.472 103 N N 1.605 120.363 118.700 0.097 0.000 2.786 103 N HA -0.193 4.685 4.740 0.230 0.000 0.201 103 N C 0.695 176.225 175.510 0.033 0.000 1.405 103 N CA 0.284 53.361 53.050 0.046 0.000 0.959 103 N CB -0.557 37.935 38.487 0.007 0.000 1.092 103 N HN 0.403 nan 8.380 nan 0.000 0.449 104 H N 0.127 119.162 119.070 -0.057 0.000 2.601 104 H HA 0.029 4.722 4.556 0.230 0.000 0.289 104 H C 0.656 175.915 175.328 -0.115 0.000 1.102 104 H CA 0.745 56.745 56.048 -0.080 0.000 1.214 104 H CB 0.161 29.886 29.762 -0.061 0.000 1.306 104 H HN 0.442 nan 8.280 nan 0.000 0.635 105 E N 0.612 120.585 120.200 -0.379 0.000 2.940 105 E HA 0.177 4.665 4.350 0.230 0.000 0.203 105 E C -1.242 175.211 176.600 -0.245 0.000 0.995 105 E CA -0.154 55.997 56.400 -0.414 0.000 1.396 105 E CB -0.244 29.220 29.700 -0.394 0.000 1.310 105 E HN 0.301 nan 8.360 nan 0.000 0.613 106 P HA -0.087 nan 4.420 nan 0.000 0.224 106 P C 0.821 178.046 177.300 -0.125 0.000 1.142 106 P CA 1.219 64.246 63.100 -0.121 0.000 0.778 106 P CB 0.072 31.724 31.700 -0.081 0.000 0.764 107 L N -1.438 119.701 121.223 -0.140 0.000 2.327 107 L HA 0.167 4.645 4.340 0.230 0.000 0.192 107 L C 2.631 179.410 176.870 -0.152 0.000 1.158 107 L CA 0.215 54.977 54.840 -0.130 0.000 0.813 107 L CB -0.953 41.047 42.059 -0.098 0.000 1.021 107 L HN -0.284 nan 8.230 nan 0.000 0.481 108 R N 0.403 120.765 120.500 -0.230 0.000 2.228 108 R HA -0.252 4.225 4.340 0.230 0.000 0.264 108 R C 2.035 178.116 176.300 -0.365 0.000 1.179 108 R CA 1.895 57.715 56.100 -0.468 0.000 0.998 108 R CB -0.056 29.853 30.300 -0.652 0.000 0.885 108 R HN 0.378 nan 8.270 nan 0.000 0.466 109 E N 0.186 120.245 120.200 -0.235 0.000 2.030 109 E HA -0.175 4.313 4.350 0.230 0.000 0.189 109 E C 1.723 178.277 176.600 -0.076 0.000 0.974 109 E CA 1.177 57.485 56.400 -0.153 0.000 0.807 109 E CB -0.455 29.161 29.700 -0.140 0.000 0.771 109 E HN 0.516 nan 8.360 nan 0.000 0.451 110 E N 1.239 121.384 120.200 -0.091 0.000 2.045 110 E HA -0.229 4.258 4.350 0.230 0.000 0.212 110 E C 2.193 178.757 176.600 -0.060 0.000 1.039 110 E CA 1.641 57.987 56.400 -0.089 0.000 0.860 110 E CB -0.316 29.305 29.700 -0.132 0.000 0.776 110 E HN 0.052 nan 8.360 nan 0.000 0.467 111 L N 0.351 121.532 121.223 -0.071 0.000 2.002 111 L HA -0.328 4.150 4.340 0.230 0.000 0.242 111 L C 2.643 179.631 176.870 0.196 0.000 1.095 111 L CA 1.935 56.783 54.840 0.013 0.000 0.834 111 L CB -1.042 40.990 42.059 -0.044 0.000 0.918 111 L HN 0.252 nan 8.230 nan 0.000 0.438 112 K N -0.226 120.385 120.400 0.351 0.000 2.495 112 K HA -0.378 4.080 4.320 0.230 0.000 0.209 112 K C 1.750 178.453 176.600 0.172 0.000 0.969 112 K CA 2.404 58.913 56.287 0.371 0.000 0.901 112 K CB -0.891 31.786 32.500 0.294 0.000 1.111 112 K HN 0.500 nan 8.250 nan 0.000 0.506 113 A N 0.601 123.478 122.820 0.095 0.000 1.882 113 A HA -0.272 4.186 4.320 0.230 0.000 0.220 113 A C 1.296 178.908 177.584 0.048 0.000 1.253 113 A CA 2.353 54.416 52.037 0.044 0.000 0.664 113 A CB -0.796 18.211 19.000 0.010 0.000 0.838 113 A HN 0.558 nan 8.150 nan 0.000 0.460 114 R N -0.274 120.273 120.500 0.078 0.000 4.559 114 R HA 0.344 4.822 4.340 0.230 0.000 0.177 114 R C 1.126 177.374 176.300 -0.088 0.000 1.875 114 R CA 0.383 56.505 56.100 0.037 0.000 1.509 114 R CB -1.128 29.236 30.300 0.107 0.000 1.395 114 R HN 0.761 nan 8.270 nan 0.000 0.830 115 G N 0.371 109.135 108.800 -0.060 0.000 2.256 115 G HA2 -0.369 3.729 3.960 0.230 0.000 0.279 115 G HA3 -0.369 3.729 3.960 0.230 0.000 0.279 115 G C 0.012 174.814 174.900 -0.163 0.000 0.998 115 G CA 0.528 45.564 45.100 -0.108 0.000 0.720 115 G HN 0.459 nan 8.290 nan 0.000 0.521 116 Y N 0.061 120.284 120.300 -0.130 0.000 2.335 116 Y HA 0.460 5.148 4.550 0.230 0.000 0.348 116 Y C 1.282 176.987 175.900 -0.325 0.000 1.280 116 Y CA 0.886 58.784 58.100 -0.337 0.000 1.504 116 Y CB 0.987 39.151 38.460 -0.493 0.000 1.366 116 Y HN 0.042 nan 8.280 nan 0.000 0.621 117 T N 2.890 117.219 114.554 -0.375 0.000 3.348 117 T HA 0.277 4.764 4.350 0.230 0.000 0.328 117 T C -1.461 173.108 174.700 -0.217 0.000 0.913 117 T CA -0.686 61.318 62.100 -0.161 0.000 1.043 117 T CB -0.425 68.398 68.868 -0.075 0.000 1.021 117 T HN 0.164 nan 8.240 nan 0.000 0.461 118 F N 2.903 122.839 119.950 -0.024 0.000 2.405 118 F HA 0.238 4.903 4.527 0.230 0.000 0.358 118 F C 1.756 177.581 175.800 0.041 0.000 1.151 118 F CA -1.279 56.757 58.000 0.060 0.000 1.161 118 F CB 0.273 39.288 39.000 0.026 0.000 1.245 118 F HN 0.420 nan 8.300 nan 0.000 0.545 119 V N -0.577 119.437 119.914 0.167 0.000 3.078 119 V HA -0.033 4.225 4.120 0.230 0.000 0.265 119 V C 0.760 176.912 176.094 0.097 0.000 1.122 119 V CA 0.891 63.258 62.300 0.112 0.000 1.141 119 V CB -0.626 31.248 31.823 0.085 0.000 0.735 119 V HN 0.595 nan 8.190 nan 0.000 0.498 120 S N 0.872 116.629 115.700 0.095 0.000 2.540 120 S HA 0.345 4.952 4.470 0.230 0.000 0.275 120 S C -0.338 174.266 174.600 0.007 0.000 1.123 120 S CA -0.669 57.550 58.200 0.031 0.000 0.907 120 S CB 1.739 64.930 63.200 -0.015 0.000 1.081 120 S HN 0.717 nan 8.310 nan 0.000 0.476 121 E N 2.389 122.589 120.200 0.001 0.000 2.481 121 E HA 0.300 4.788 4.350 0.230 0.000 0.240 121 E C 0.018 176.596 176.600 -0.036 0.000 1.193 121 E CA 0.069 56.458 56.400 -0.018 0.000 0.955 121 E CB -0.363 29.340 29.700 0.006 0.000 1.006 121 E HN 0.531 nan 8.360 nan 0.000 0.483 122 T N 1.346 115.873 114.554 -0.046 0.000 2.843 122 T HA -0.014 4.474 4.350 0.230 0.000 0.324 122 T C -0.676 174.010 174.700 -0.024 0.000 1.860 122 T CA -0.092 61.986 62.100 -0.037 0.000 1.021 122 T CB 0.712 69.494 68.868 -0.144 0.000 1.858 122 T HN 0.522 nan 8.240 nan 0.000 0.521 123 D N 0.836 121.256 120.400 0.032 0.000 2.355 123 D HA 0.110 4.887 4.640 0.230 0.000 0.206 123 D C 1.543 177.823 176.300 -0.034 0.000 1.010 123 D CA 0.996 55.040 54.000 0.074 0.000 0.875 123 D CB -0.425 40.437 40.800 0.103 0.000 0.966 123 D HN 0.474 nan 8.370 nan 0.000 0.512 124 T N 0.979 115.390 114.554 -0.238 0.000 2.588 124 T HA -0.171 4.317 4.350 0.230 0.000 0.261 124 T C 1.443 175.955 174.700 -0.314 0.000 1.069 124 T CA 1.269 63.046 62.100 -0.538 0.000 1.172 124 T CB -0.420 68.022 68.868 -0.710 0.000 0.863 124 T HN 0.148 nan 8.240 nan 0.000 0.408 125 E N 0.762 120.780 120.200 -0.303 0.000 2.476 125 E HA -0.135 4.353 4.350 0.230 0.000 0.206 125 E C 1.502 178.018 176.600 -0.140 0.000 1.079 125 E CA 0.424 56.652 56.400 -0.287 0.000 0.891 125 E CB -0.086 29.414 29.700 -0.333 0.000 0.821 125 E HN 0.281 nan 8.360 nan 0.000 0.572 126 V N -0.138 119.737 119.914 -0.064 0.000 3.212 126 V HA -0.042 4.216 4.120 0.230 0.000 0.244 126 V C 2.136 178.196 176.094 -0.057 0.000 1.151 126 V CA 0.188 62.523 62.300 0.059 0.000 1.119 126 V CB 0.032 31.895 31.823 0.066 0.000 0.838 126 V HN 0.217 nan 8.190 nan 0.000 0.470 127 I N 0.494 120.989 120.570 -0.125 0.000 2.179 127 I HA -0.229 4.079 4.170 0.230 0.000 0.242 127 I C 2.586 178.613 176.117 -0.150 0.000 1.088 127 I CA 1.472 62.687 61.300 -0.141 0.000 1.357 127 I CB -0.397 37.505 38.000 -0.164 0.000 1.051 127 I HN 0.355 nan 8.210 nan 0.000 0.409 128 A N 0.800 123.488 122.820 -0.220 0.000 1.952 128 A HA -0.290 4.168 4.320 0.230 0.000 0.206 128 A C 1.956 179.399 177.584 -0.235 0.000 1.213 128 A CA 1.817 53.692 52.037 -0.269 0.000 0.690 128 A CB -1.447 17.304 19.000 -0.415 0.000 0.854 128 A HN 0.481 nan 8.150 nan 0.000 0.485 129 H N -0.788 118.138 119.070 -0.241 0.000 2.539 129 H HA -0.160 4.533 4.556 0.229 0.000 0.295 129 H C 1.692 176.795 175.328 -0.375 0.000 1.092 129 H CA 1.680 57.480 56.048 -0.413 0.000 1.185 129 H CB -0.560 28.725 29.762 -0.794 0.000 1.343 129 H HN 0.375 nan 8.280 nan 0.000 0.577 130 L N -0.499 120.660 121.223 -0.108 0.000 2.189 130 L HA 0.035 4.513 4.340 0.230 0.000 0.199 130 L C 2.479 179.392 176.870 0.073 0.000 1.074 130 L CA 0.874 55.688 54.840 -0.043 0.000 0.783 130 L CB -0.971 41.058 42.059 -0.051 0.000 0.955 130 L HN -0.029 nan 8.230 nan 0.000 0.460 131 V N 1.382 121.304 119.914 0.012 0.000 2.252 131 V HA -0.344 3.914 4.120 0.230 0.000 0.249 131 V C 2.679 178.807 176.094 0.057 0.000 1.056 131 V CA 2.259 64.575 62.300 0.027 0.000 1.022 131 V CB -0.779 31.030 31.823 -0.023 0.000 0.641 131 V HN 0.840 nan 8.190 nan 0.000 0.445 132 N N -0.617 118.100 118.700 0.029 0.000 2.021 132 N HA -0.323 4.554 4.740 0.230 0.000 0.198 132 N C 1.774 177.397 175.510 0.189 0.000 1.041 132 N CA 2.863 55.950 53.050 0.062 0.000 0.862 132 N CB -0.990 37.507 38.487 0.016 0.000 1.048 132 N HN 0.680 nan 8.380 nan 0.000 0.427 133 W N 1.754 123.124 121.300 0.117 0.000 2.305 133 W HA -0.151 4.647 4.660 0.230 0.000 0.308 133 W C 2.070 178.642 176.519 0.088 0.000 1.226 133 W CA 1.970 59.424 57.345 0.181 0.000 1.253 133 W CB -0.247 29.305 29.460 0.152 0.000 1.146 133 W HN 0.181 nan 8.180 nan 0.000 0.507 134 E N 0.057 120.349 120.200 0.154 0.000 2.268 134 E HA -0.151 4.336 4.350 0.230 0.000 0.195 134 E C 2.251 178.770 176.600 -0.135 0.000 0.995 134 E CA 1.088 57.456 56.400 -0.054 0.000 0.836 134 E CB -0.633 29.124 29.700 0.096 0.000 0.763 134 E HN 0.438 nan 8.360 nan 0.000 0.491 135 L N 0.807 121.988 121.223 -0.070 0.000 1.994 135 L HA -0.193 4.285 4.340 0.230 0.000 0.208 135 L C 2.378 179.171 176.870 -0.127 0.000 1.071 135 L CA 1.309 56.109 54.840 -0.067 0.000 0.745 135 L CB -0.317 41.754 42.059 0.020 0.000 0.892 135 L HN 0.044 nan 8.230 nan 0.000 0.431 136 K N -0.265 120.042 120.400 -0.155 0.000 2.228 136 K HA -0.213 4.245 4.320 0.230 0.000 0.205 136 K C 1.286 177.718 176.600 -0.280 0.000 1.045 136 K CA 0.983 57.149 56.287 -0.202 0.000 0.931 136 K CB -0.147 32.214 32.500 -0.231 0.000 0.727 136 K HN 0.366 nan 8.250 nan 0.000 0.458 137 Q N 0.155 119.718 119.800 -0.396 0.000 2.225 137 Q HA 0.204 4.681 4.340 0.230 0.000 0.222 137 Q C 0.711 176.582 176.000 -0.215 0.000 0.887 137 Q CA 0.331 55.910 55.803 -0.373 0.000 0.958 137 Q CB 0.667 29.050 28.738 -0.592 0.000 1.058 137 Q HN 0.419 nan 8.270 nan 0.000 0.459 138 G N -0.607 108.096 108.800 -0.162 0.000 2.466 138 G HA2 0.202 4.299 3.960 0.230 0.000 0.316 138 G HA3 0.202 4.299 3.960 0.230 0.000 0.316 138 G C 0.115 174.956 174.900 -0.099 0.000 1.270 138 G CA -0.249 44.785 45.100 -0.110 0.000 0.982 138 G HN 0.745 nan 8.290 nan 0.000 0.506 139 G N -1.886 106.868 108.800 -0.078 0.000 2.791 139 G HA2 0.380 4.478 3.960 0.230 0.000 0.256 139 G HA3 0.380 4.478 3.960 0.230 0.000 0.256 139 G C 0.714 175.569 174.900 -0.076 0.000 1.380 139 G CA 1.295 46.352 45.100 -0.072 0.000 0.904 139 G HN 2.836 nan 8.290 nan 0.000 0.563 140 T N -2.265 112.245 114.554 -0.075 0.000 2.936 140 T HA 0.577 5.064 4.350 0.230 0.000 0.282 140 T C 1.665 176.316 174.700 -0.082 0.000 1.003 140 T CA 0.280 62.332 62.100 -0.080 0.000 1.005 140 T CB 1.580 70.410 68.868 -0.064 0.000 1.097 140 T HN 1.461 nan 8.240 nan 0.000 0.532 141 L N 1.106 122.279 121.223 -0.082 0.000 1.978 141 L HA -0.018 4.459 4.340 0.230 0.000 0.218 141 L C 2.678 179.510 176.870 -0.064 0.000 1.075 141 L CA 1.911 56.714 54.840 -0.062 0.000 0.767 141 L CB -0.790 41.240 42.059 -0.048 0.000 0.890 141 L HN 0.844 nan 8.230 nan 0.000 0.434 142 R N -0.453 120.004 120.500 -0.073 0.000 2.421 142 R HA -0.147 4.331 4.340 0.230 0.000 0.208 142 R C 1.119 177.307 176.300 -0.187 0.000 1.103 142 R CA 1.192 57.218 56.100 -0.123 0.000 1.065 142 R CB -0.102 30.129 30.300 -0.115 0.000 0.839 142 R HN 0.652 nan 8.270 nan 0.000 0.480 143 E N -1.554 118.570 120.200 -0.126 0.000 2.444 143 E HA 0.110 4.598 4.350 0.230 0.000 0.203 143 E C 1.592 178.146 176.600 -0.077 0.000 0.847 143 E CA 0.435 56.763 56.400 -0.119 0.000 1.142 143 E CB 0.004 29.644 29.700 -0.100 0.000 1.125 143 E HN 0.287 nan 8.360 nan 0.000 0.521 144 A N 1.336 124.119 122.820 -0.062 0.000 2.024 144 A HA -0.123 4.335 4.320 0.230 0.000 0.220 144 A C 2.261 179.839 177.584 -0.011 0.000 1.164 144 A CA 1.160 53.176 52.037 -0.036 0.000 0.643 144 A CB -0.392 18.587 19.000 -0.036 0.000 0.806 144 A HN 0.087 nan 8.150 nan 0.000 0.451 145 V N -0.904 118.994 119.914 -0.027 0.000 2.283 145 V HA -0.102 4.156 4.120 0.230 0.000 0.239 145 V C 2.222 178.314 176.094 -0.004 0.000 1.035 145 V CA 1.356 63.652 62.300 -0.007 0.000 1.018 145 V CB -0.710 31.108 31.823 -0.009 0.000 0.658 145 V HN 0.508 nan 8.190 nan 0.000 0.459 146 L N -0.077 121.118 121.223 -0.046 0.000 2.683 146 L HA -0.218 4.260 4.340 0.230 0.000 0.236 146 L C 2.413 179.279 176.870 -0.007 0.000 1.179 146 L CA 1.664 56.476 54.840 -0.046 0.000 0.822 146 L CB -0.343 41.637 42.059 -0.132 0.000 0.952 146 L HN 0.281 nan 8.230 nan 0.000 0.455 147 R N -2.374 118.132 120.500 0.011 0.000 2.140 147 R HA 0.198 4.676 4.340 0.230 0.000 0.200 147 R C 2.305 178.647 176.300 0.069 0.000 1.069 147 R CA 0.771 56.895 56.100 0.040 0.000 1.088 147 R CB -0.361 29.964 30.300 0.043 0.000 1.012 147 R HN 0.268 nan 8.270 nan 0.000 0.500 148 A N 2.065 124.929 122.820 0.073 0.000 1.902 148 A HA -0.145 4.313 4.320 0.230 0.000 0.217 148 A C 1.997 179.611 177.584 0.051 0.000 1.181 148 A CA 1.125 53.204 52.037 0.071 0.000 0.623 148 A CB -0.405 18.632 19.000 0.062 0.000 0.818 148 A HN 0.057 nan 8.150 nan 0.000 0.443 149 I N 0.417 121.026 120.570 0.066 0.000 2.064 149 I HA -0.197 4.110 4.170 0.230 0.000 0.234 149 I C -0.784 175.405 176.117 0.119 0.000 1.019 149 I CA 1.480 62.850 61.300 0.118 0.000 1.301 149 I CB -2.293 35.799 38.000 0.152 0.000 1.017 149 I HN 0.160 nan 8.210 nan 0.000 0.392 150 P HA -0.140 nan 4.420 nan 0.000 0.240 150 P C 1.152 178.494 177.300 0.070 0.000 1.186 150 P CA 1.115 64.266 63.100 0.086 0.000 0.755 150 P CB -0.279 31.460 31.700 0.065 0.000 0.870 151 Q N -1.127 118.707 119.800 0.057 0.000 2.189 151 Q HA 0.197 4.674 4.340 0.230 0.000 0.223 151 Q C -0.082 175.925 176.000 0.013 0.000 0.828 151 Q CA -0.087 55.734 55.803 0.030 0.000 0.967 151 Q CB 0.285 29.035 28.738 0.020 0.000 1.139 151 Q HN 0.257 nan 8.270 nan 0.000 0.497 152 L N 1.316 122.557 121.223 0.029 0.000 2.317 152 L HA 0.535 5.013 4.340 0.230 0.000 0.281 152 L C -0.367 176.565 176.870 0.104 0.000 1.024 152 L CA -0.794 54.047 54.840 0.003 0.000 0.810 152 L CB 1.358 43.329 42.059 -0.147 0.000 1.240 152 L HN -0.105 nan 8.230 nan 0.000 0.427 153 R N 1.521 122.074 120.500 0.089 0.000 2.562 153 R HA 0.878 5.355 4.340 0.230 0.000 0.298 153 R C -0.398 175.995 176.300 0.154 0.000 0.961 153 R CA 0.010 56.187 56.100 0.129 0.000 0.881 153 R CB 1.711 32.058 30.300 0.078 0.000 1.159 153 R HN 0.793 nan 8.270 nan 0.000 0.450 154 G N 0.873 109.782 108.800 0.182 0.000 2.332 154 G HA2 0.404 4.502 3.960 0.230 0.000 0.265 154 G HA3 0.404 4.502 3.960 0.230 0.000 0.265 154 G C -1.859 173.122 174.900 0.134 0.000 1.329 154 G CA -0.261 44.936 45.100 0.161 0.000 0.949 154 G HN 0.760 nan 8.290 nan 0.000 0.476 155 A N -0.173 122.707 122.820 0.100 0.000 2.357 155 A HA 0.902 5.360 4.320 0.230 0.000 0.295 155 A C -0.757 176.857 177.584 0.050 0.000 1.121 155 A CA -0.276 51.758 52.037 -0.005 0.000 0.742 155 A CB 0.518 19.494 19.000 -0.041 0.000 1.181 155 A HN 2.075 nan 8.150 nan 0.000 0.454 156 Y N -0.646 119.633 120.300 -0.036 0.000 2.669 156 Y HA 0.869 5.557 4.550 0.229 0.000 0.335 156 Y C 0.243 176.142 175.900 -0.001 0.000 1.116 156 Y CA -1.382 56.683 58.100 -0.059 0.000 1.081 156 Y CB 1.401 39.839 38.460 -0.036 0.000 1.297 156 Y HN 0.838 nan 8.280 nan 0.000 0.484 157 G N 0.671 109.614 108.800 0.239 0.000 3.846 157 G HA2 0.358 4.455 3.960 0.230 0.000 0.281 157 G HA3 0.358 4.455 3.960 0.230 0.000 0.281 157 G C -1.184 173.873 174.900 0.262 0.000 1.384 157 G CA -0.358 44.852 45.100 0.184 0.000 0.641 157 G HN 0.795 nan 8.290 nan 0.000 0.458 158 T N -0.321 114.440 114.554 0.345 0.000 2.899 158 T HA 0.564 5.052 4.350 0.230 0.000 0.284 158 T C -0.281 174.520 174.700 0.167 0.000 1.004 158 T CA -0.247 62.007 62.100 0.257 0.000 1.043 158 T CB 1.467 70.466 68.868 0.218 0.000 1.013 158 T HN 0.322 nan 8.240 nan 0.000 0.518 159 V N 5.689 125.668 119.914 0.108 0.000 2.454 159 V HA 0.345 4.602 4.120 0.230 0.000 0.267 159 V C -0.054 176.061 176.094 0.037 0.000 0.993 159 V CA -0.709 61.638 62.300 0.078 0.000 0.836 159 V CB 0.608 32.480 31.823 0.083 0.000 1.055 159 V HN 0.771 nan 8.190 nan 0.000 0.452 160 I N 4.782 125.369 120.570 0.027 0.000 2.575 160 I HA 0.518 4.826 4.170 0.230 0.000 0.285 160 I C 0.098 176.218 176.117 0.004 0.000 1.085 160 I CA 0.058 61.356 61.300 -0.003 0.000 1.403 160 I CB 1.008 39.005 38.000 -0.006 0.000 1.409 160 I HN 0.636 nan 8.210 nan 0.000 0.557 161 M N 4.876 124.472 119.600 -0.007 0.000 2.484 161 M HA 0.464 5.082 4.480 0.230 0.000 0.289 161 M C -1.988 174.328 176.300 0.026 0.000 1.206 161 M CA -0.639 54.669 55.300 0.014 0.000 0.892 161 M CB 2.783 35.393 32.600 0.016 0.000 1.712 161 M HN 0.428 nan 8.290 nan 0.000 0.462 162 D N 1.963 122.405 120.400 0.070 0.000 2.392 162 D HA 0.335 5.113 4.640 0.230 0.000 0.228 162 D C 0.508 176.910 176.300 0.170 0.000 1.074 162 D CA -0.085 54.002 54.000 0.144 0.000 0.838 162 D CB 1.601 42.499 40.800 0.162 0.000 1.067 162 D HN 0.755 nan 8.370 nan 0.000 0.511 163 S N 3.562 119.364 115.700 0.171 0.000 2.442 163 S HA -0.144 4.464 4.470 0.230 0.000 0.236 163 S C 1.461 176.135 174.600 0.123 0.000 1.007 163 S CA 0.551 58.825 58.200 0.123 0.000 0.965 163 S CB -0.062 63.200 63.200 0.103 0.000 0.773 163 S HN 0.520 nan 8.310 nan 0.000 0.504 164 R N 0.662 121.282 120.500 0.200 0.000 2.328 164 R HA 0.164 4.641 4.340 0.230 0.000 0.200 164 R C -0.345 175.920 176.300 -0.057 0.000 0.983 164 R CA 0.494 56.673 56.100 0.132 0.000 1.062 164 R CB -0.138 30.295 30.300 0.223 0.000 0.956 164 R HN 0.519 nan 8.270 nan 0.000 0.479 165 H N -1.484 117.601 119.070 0.025 0.000 3.727 165 H HA 0.080 4.774 4.556 0.229 0.000 0.205 165 H C -2.360 172.979 175.328 0.017 0.000 1.200 165 H CA -1.258 54.800 56.048 0.017 0.000 1.323 165 H CB 0.490 30.262 29.762 0.016 0.000 2.691 165 H HN -0.011 nan 8.280 nan 0.000 0.531 166 P HA -0.098 nan 4.420 nan 0.000 0.296 166 P C 0.307 177.633 177.300 0.043 0.000 1.447 166 P CA 0.781 63.914 63.100 0.055 0.000 0.750 166 P CB 0.077 31.794 31.700 0.029 0.000 1.451 167 D N -2.055 118.385 120.400 0.067 0.000 2.271 167 D HA -0.002 4.776 4.640 0.230 0.000 0.206 167 D C 0.182 176.502 176.300 0.033 0.000 0.967 167 D CA 0.504 54.530 54.000 0.044 0.000 0.867 167 D CB 0.053 40.890 40.800 0.062 0.000 0.960 167 D HN 0.033 nan 8.370 nan 0.000 0.509 168 T N 0.745 115.327 114.554 0.045 0.000 2.876 168 T HA 0.518 5.006 4.350 0.230 0.000 0.289 168 T C -0.566 174.151 174.700 0.029 0.000 1.014 168 T CA -0.608 61.512 62.100 0.033 0.000 0.986 168 T CB 2.408 71.299 68.868 0.039 0.000 1.021 168 T HN -0.018 nan 8.240 nan 0.000 0.458 169 L N 3.249 124.484 121.223 0.020 0.000 2.329 169 L HA 0.556 5.034 4.340 0.230 0.000 0.279 169 L C -0.746 176.145 176.870 0.036 0.000 1.014 169 L CA -1.154 53.700 54.840 0.024 0.000 0.814 169 L CB 1.349 43.418 42.059 0.016 0.000 1.257 169 L HN 0.232 nan 8.230 nan 0.000 0.424 170 L N 2.505 123.750 121.223 0.037 0.000 2.325 170 L HA 0.703 5.180 4.340 0.230 0.000 0.279 170 L C 0.019 176.927 176.870 0.063 0.000 1.054 170 L CA -0.166 54.703 54.840 0.048 0.000 0.804 170 L CB 1.522 43.602 42.059 0.034 0.000 1.200 170 L HN 0.723 nan 8.230 nan 0.000 0.436 171 A N 3.079 125.947 122.820 0.081 0.000 2.381 171 A HA 0.843 5.301 4.320 0.230 0.000 0.299 171 A C -0.707 176.942 177.584 0.109 0.000 1.049 171 A CA -0.381 51.713 52.037 0.095 0.000 0.715 171 A CB 1.509 20.563 19.000 0.089 0.000 1.222 171 A HN 0.782 nan 8.150 nan 0.000 0.428 172 A N 2.097 124.996 122.820 0.131 0.000 2.330 172 A HA 0.909 5.367 4.320 0.230 0.000 0.329 172 A C -0.075 177.566 177.584 0.095 0.000 1.135 172 A CA -0.723 51.397 52.037 0.137 0.000 0.817 172 A CB 1.182 20.312 19.000 0.216 0.000 1.269 172 A HN 0.802 nan 8.150 nan 0.000 0.469 173 R N 0.960 121.470 120.500 0.017 0.000 2.473 173 R HA 0.459 4.936 4.340 0.230 0.000 0.303 173 R C -1.160 175.017 176.300 -0.205 0.000 1.002 173 R CA 0.026 56.085 56.100 -0.068 0.000 0.884 173 R CB 1.550 31.844 30.300 -0.011 0.000 1.173 173 R HN 0.678 nan 8.270 nan 0.000 0.464 174 S N 2.839 118.246 115.700 -0.489 0.000 2.130 174 S HA 0.496 5.104 4.470 0.230 0.000 0.165 174 S C 0.440 174.769 174.600 -0.453 0.000 1.677 174 S CA 0.426 58.273 58.200 -0.589 0.000 1.227 174 S CB 0.646 63.135 63.200 -1.185 0.000 1.115 174 S HN 1.009 nan 8.310 nan 0.000 0.452 175 G N 2.528 111.195 108.800 -0.221 0.000 3.662 175 G HA2 -0.235 3.863 3.960 0.230 0.000 0.251 175 G HA3 -0.235 3.863 3.960 0.230 0.000 0.251 175 G C 0.344 175.196 174.900 -0.081 0.000 1.815 175 G CA -0.080 44.941 45.100 -0.133 0.000 1.373 175 G HN 1.464 nan 8.290 nan 0.000 0.571 176 S N 4.601 120.261 115.700 -0.067 0.000 2.563 176 S HA 0.442 5.050 4.470 0.230 0.000 0.294 176 S C -1.737 172.864 174.600 0.002 0.000 1.279 176 S CA 0.276 58.469 58.200 -0.011 0.000 1.069 176 S CB 0.601 63.812 63.200 0.018 0.000 0.828 176 S HN 0.515 nan 8.310 nan 0.000 0.497 177 P HA 0.255 nan 4.420 nan 0.000 0.269 177 P C -0.936 176.406 177.300 0.071 0.000 1.209 177 P CA -0.083 63.048 63.100 0.052 0.000 0.776 177 P CB 0.285 32.024 31.700 0.064 0.000 0.876 178 L N 2.186 123.460 121.223 0.084 0.000 2.541 178 L HA 0.387 4.865 4.340 0.230 0.000 0.266 178 L C -0.491 176.435 176.870 0.093 0.000 0.966 178 L CA -0.858 54.035 54.840 0.087 0.000 0.871 178 L CB 2.218 44.327 42.059 0.084 0.000 1.232 178 L HN 0.136 nan 8.230 nan 0.000 0.408 179 V N 4.915 124.870 119.914 0.069 0.000 2.881 179 V HA 0.584 4.841 4.120 0.230 0.000 0.316 179 V C -0.508 175.609 176.094 0.039 0.000 1.070 179 V CA -0.456 61.843 62.300 -0.002 0.000 0.976 179 V CB 2.538 34.242 31.823 -0.197 0.000 1.038 179 V HN 0.566 nan 8.190 nan 0.000 0.446 180 I N 3.654 124.241 120.570 0.029 0.000 2.404 180 I HA 0.631 4.939 4.170 0.230 0.000 0.293 180 I C 0.525 176.694 176.117 0.086 0.000 0.992 180 I CA -0.171 61.175 61.300 0.076 0.000 1.149 180 I CB 1.793 39.817 38.000 0.041 0.000 1.315 180 I HN 0.755 nan 8.210 nan 0.000 0.446 181 G N 7.195 116.055 108.800 0.101 0.000 2.343 181 G HA2 0.610 4.707 3.960 0.230 0.000 0.319 181 G HA3 0.610 4.707 3.960 0.230 0.000 0.319 181 G C -0.855 174.026 174.900 -0.032 0.000 1.126 181 G CA -0.506 44.519 45.100 -0.125 0.000 0.889 181 G HN 0.423 nan 8.290 nan 0.000 0.457 182 L N 2.432 123.550 121.223 -0.175 0.000 2.282 182 L HA 0.624 5.102 4.340 0.230 0.000 0.288 182 L C 0.938 177.783 176.870 -0.042 0.000 1.033 182 L CA -0.535 54.258 54.840 -0.078 0.000 0.807 182 L CB 1.577 43.573 42.059 -0.106 0.000 1.209 182 L HN 0.666 nan 8.230 nan 0.000 0.423 183 G N 3.300 112.126 108.800 0.043 0.000 3.075 183 G HA2 0.671 4.769 3.960 0.230 0.000 0.253 183 G HA3 0.671 4.769 3.960 0.230 0.000 0.253 183 G C -0.772 174.138 174.900 0.018 0.000 1.353 183 G CA -0.771 44.378 45.100 0.083 0.000 1.051 183 G HN 0.402 nan 8.290 nan 0.000 0.553 184 M N 1.065 120.679 119.600 0.023 0.000 2.044 184 M HA 0.403 5.021 4.480 0.230 0.000 0.333 184 M C 1.051 177.346 176.300 -0.007 0.000 1.004 184 M CA 0.338 55.638 55.300 0.000 0.000 0.954 184 M CB 1.328 33.929 32.600 0.002 0.000 1.468 184 M HN 1.153 nan 8.290 nan 0.000 0.414 185 G N 2.471 111.258 108.800 -0.023 0.000 2.347 185 G HA2 -0.251 3.847 3.960 0.230 0.000 0.247 185 G HA3 -0.251 3.847 3.960 0.230 0.000 0.247 185 G C -0.065 174.798 174.900 -0.062 0.000 1.037 185 G CA 0.669 45.749 45.100 -0.032 0.000 0.622 185 G HN 0.747 nan 8.290 nan 0.000 0.521 186 E N 0.482 120.639 120.200 -0.072 0.000 2.235 186 E HA 0.744 5.232 4.350 0.230 0.000 0.265 186 E C -0.699 175.759 176.600 -0.237 0.000 0.940 186 E CA -1.177 55.114 56.400 -0.182 0.000 0.819 186 E CB 1.465 31.059 29.700 -0.176 0.000 1.206 186 E HN 0.155 nan 8.360 nan 0.000 0.409 187 N N 0.381 118.798 118.700 -0.472 0.000 2.469 187 N HA 0.576 5.454 4.740 0.230 0.000 0.286 187 N C -1.558 173.422 175.510 -0.884 0.000 1.275 187 N CA -0.523 52.282 53.050 -0.409 0.000 0.790 187 N CB 1.367 39.734 38.487 -0.200 0.000 1.446 187 N HN 0.427 nan 8.380 nan 0.000 0.501 188 F N 0.276 120.209 119.950 -0.029 0.000 2.596 188 F HA 0.442 5.107 4.527 0.230 0.000 0.311 188 F C -0.378 175.431 175.800 0.015 0.000 1.116 188 F CA -0.802 57.195 58.000 -0.005 0.000 0.957 188 F CB 1.461 40.455 39.000 -0.009 0.000 1.250 188 F HN 0.153 nan 8.300 nan 0.000 0.444 189 I N 2.460 123.155 120.570 0.210 0.000 2.577 189 I HA 0.873 5.181 4.170 0.230 0.000 0.305 189 I C -0.535 175.676 176.117 0.157 0.000 0.986 189 I CA -0.972 60.419 61.300 0.150 0.000 1.189 189 I CB 1.262 39.328 38.000 0.110 0.000 1.355 189 I HN 0.695 nan 8.210 nan 0.000 0.476 190 A N 3.567 126.461 122.820 0.124 0.000 2.604 190 A HA 0.540 4.998 4.320 0.230 0.000 0.295 190 A C 0.275 177.909 177.584 0.083 0.000 1.067 190 A CA 0.182 52.279 52.037 0.100 0.000 0.683 190 A CB 0.671 19.724 19.000 0.089 0.000 1.281 190 A HN 0.765 nan 8.150 nan 0.000 0.407 191 S N -0.093 115.652 115.700 0.075 0.000 2.395 191 S HA 0.118 4.726 4.470 0.230 0.000 0.225 191 S C 0.406 175.039 174.600 0.055 0.000 1.027 191 S CA 1.495 59.740 58.200 0.074 0.000 0.965 191 S CB -0.280 62.969 63.200 0.083 0.000 0.812 191 S HN 0.944 nan 8.310 nan 0.000 0.482 192 D N 0.584 121.000 120.400 0.026 0.000 2.738 192 D HA 0.283 5.061 4.640 0.230 0.000 0.237 192 D C -0.287 175.980 176.300 -0.055 0.000 1.123 192 D CA -0.717 53.287 54.000 0.006 0.000 0.856 192 D CB 1.406 42.216 40.800 0.018 0.000 1.552 192 D HN 0.217 nan 8.370 nan 0.000 0.480 193 Q N 2.329 122.035 119.800 -0.156 0.000 2.216 193 Q HA 0.098 4.576 4.340 0.230 0.000 0.175 193 Q C 0.138 176.006 176.000 -0.219 0.000 0.816 193 Q CA 0.612 56.152 55.803 -0.438 0.000 1.016 193 Q CB -0.130 27.998 28.738 -1.017 0.000 1.400 193 Q HN 0.549 nan 8.270 nan 0.000 0.373 194 L N -1.911 119.270 121.223 -0.071 0.000 3.195 194 L HA 0.404 4.882 4.340 0.230 0.000 0.290 194 L C 1.710 178.566 176.870 -0.024 0.000 1.092 194 L CA 0.817 55.639 54.840 -0.030 0.000 1.094 194 L CB -0.056 41.993 42.059 -0.015 0.000 1.743 194 L HN 0.271 nan 8.230 nan 0.000 0.579 195 A N 0.912 123.711 122.820 -0.035 0.000 1.829 195 A HA -0.186 4.271 4.320 0.230 0.000 0.216 195 A C 1.832 179.395 177.584 -0.035 0.000 1.207 195 A CA 2.192 54.206 52.037 -0.038 0.000 0.622 195 A CB -1.210 17.777 19.000 -0.022 0.000 0.846 195 A HN 0.382 nan 8.150 nan 0.000 0.447 196 L N 0.213 121.429 121.223 -0.012 0.000 2.556 196 L HA -0.175 4.303 4.340 0.230 0.000 0.230 196 L C 2.222 179.079 176.870 -0.021 0.000 1.163 196 L CA 0.141 54.937 54.840 -0.072 0.000 0.819 196 L CB -0.862 41.246 42.059 0.083 0.000 0.939 196 L HN 0.398 nan 8.230 nan 0.000 0.452 197 L N 0.468 121.718 121.223 0.046 0.000 2.129 197 L HA -0.149 4.329 4.340 0.230 0.000 0.212 197 L C 0.190 177.057 176.870 -0.006 0.000 1.087 197 L CA 2.050 56.932 54.840 0.070 0.000 0.757 197 L CB -1.646 40.444 42.059 0.053 0.000 0.896 197 L HN 0.301 nan 8.230 nan 0.000 0.434 198 P HA -0.114 nan 4.420 nan 0.000 0.213 198 P C 1.746 178.982 177.300 -0.107 0.000 1.170 198 P CA 1.736 64.795 63.100 -0.069 0.000 0.893 198 P CB -0.310 31.341 31.700 -0.081 0.000 0.784 199 V N -1.881 117.914 119.914 -0.198 0.000 2.277 199 V HA -0.046 4.211 4.120 0.230 0.000 0.203 199 V C 1.543 177.513 176.094 -0.207 0.000 0.984 199 V CA 1.923 64.075 62.300 -0.247 0.000 1.076 199 V CB -1.995 29.521 31.823 -0.512 0.000 0.681 199 V HN 0.197 nan 8.190 nan 0.000 0.468 200 T N -0.593 113.791 114.554 -0.284 0.000 2.667 200 T HA 0.268 4.756 4.350 0.230 0.000 0.305 200 T C 0.649 175.181 174.700 -0.281 0.000 1.022 200 T CA 0.047 61.986 62.100 -0.268 0.000 0.995 200 T CB 0.422 69.082 68.868 -0.345 0.000 1.026 200 T HN 0.663 nan 8.240 nan 0.000 0.527 201 R N 0.598 120.896 120.500 -0.335 0.000 2.518 201 R HA 0.231 4.709 4.340 0.230 0.000 0.419 201 R C -0.428 175.687 176.300 -0.309 0.000 0.902 201 R CA -0.275 55.706 56.100 -0.198 0.000 1.146 201 R CB 0.165 30.444 30.300 -0.035 0.000 1.652 201 R HN 0.496 nan 8.270 nan 0.000 0.555 202 R N 0.392 120.525 120.500 -0.613 0.000 2.409 202 R HA 0.494 4.972 4.340 0.230 0.000 0.313 202 R C -1.390 174.542 176.300 -0.613 0.000 0.953 202 R CA -0.083 55.798 56.100 -0.366 0.000 0.849 202 R CB 0.387 30.564 30.300 -0.206 0.000 1.171 202 R HN -0.247 nan 8.270 nan 0.000 0.458 203 F N 4.267 124.131 119.950 -0.143 0.000 2.546 203 F HA 0.550 5.215 4.527 0.231 0.000 0.320 203 F C -0.087 175.555 175.800 -0.264 0.000 1.076 203 F CA -0.917 56.889 58.000 -0.323 0.000 0.928 203 F CB 1.762 40.315 39.000 -0.745 0.000 1.189 203 F HN 0.231 nan 8.300 nan 0.000 0.465 204 I N 2.786 123.318 120.570 -0.063 0.000 2.355 204 I HA 0.278 4.586 4.170 0.230 0.000 0.288 204 I C -1.120 174.987 176.117 -0.017 0.000 0.999 204 I CA -0.392 60.917 61.300 0.015 0.000 1.163 204 I CB 0.911 38.921 38.000 0.017 0.000 1.316 204 I HN 0.386 nan 8.210 nan 0.000 0.454 205 F N 6.706 126.711 119.950 0.093 0.000 2.390 205 F HA 0.328 4.993 4.527 0.230 0.000 0.361 205 F C 0.448 176.276 175.800 0.047 0.000 1.124 205 F CA -0.414 57.625 58.000 0.065 0.000 1.149 205 F CB 0.651 39.669 39.000 0.030 0.000 1.160 205 F HN 0.213 nan 8.300 nan 0.000 0.501 206 L N 4.848 126.177 121.223 0.178 0.000 2.578 206 L HA -0.045 4.432 4.340 0.230 0.000 0.279 206 L C 0.958 177.898 176.870 0.116 0.000 1.227 206 L CA 0.044 54.957 54.840 0.121 0.000 0.900 206 L CB 0.184 42.299 42.059 0.093 0.000 1.144 206 L HN 0.595 nan 8.230 nan 0.000 0.496 207 E N 2.473 122.723 120.200 0.083 0.000 3.136 207 E HA 0.007 4.494 4.350 0.230 0.000 0.271 207 E C -0.346 176.276 176.600 0.037 0.000 1.454 207 E CA -0.399 56.035 56.400 0.056 0.000 1.194 207 E CB 0.318 30.043 29.700 0.042 0.000 1.175 207 E HN 0.354 nan 8.360 nan 0.000 0.726 208 E N -0.639 119.571 120.200 0.016 0.000 2.046 208 E HA 0.358 4.846 4.350 0.230 0.000 0.279 208 E C 0.182 176.777 176.600 -0.008 0.000 0.989 208 E CA 0.311 56.707 56.400 -0.006 0.000 0.798 208 E CB 0.090 29.779 29.700 -0.019 0.000 1.086 208 E HN 0.625 nan 8.360 nan 0.000 0.399 209 G N 4.407 113.199 108.800 -0.014 0.000 2.545 209 G HA2 -0.196 3.902 3.960 0.230 0.000 0.195 209 G HA3 -0.196 3.902 3.960 0.230 0.000 0.195 209 G C -0.231 174.690 174.900 0.035 0.000 1.009 209 G CA -0.252 44.846 45.100 -0.003 0.000 0.703 209 G HN 0.578 nan 8.290 nan 0.000 0.479 210 D N 0.647 121.077 120.400 0.051 0.000 2.563 210 D HA 0.139 4.917 4.640 0.230 0.000 0.229 210 D C 1.240 177.601 176.300 0.101 0.000 1.159 210 D CA 0.944 54.995 54.000 0.085 0.000 0.869 210 D CB 0.564 41.410 40.800 0.078 0.000 1.203 210 D HN 0.441 nan 8.370 nan 0.000 0.478 211 I N 0.242 120.900 120.570 0.147 0.000 3.491 211 I HA 0.197 4.505 4.170 0.230 0.000 0.332 211 I C 0.554 176.794 176.117 0.205 0.000 1.565 211 I CA -0.672 60.715 61.300 0.146 0.000 1.050 211 I CB 0.126 38.188 38.000 0.103 0.000 1.348 211 I HN 0.242 nan 8.210 nan 0.000 0.506 212 A N 2.289 125.234 122.820 0.208 0.000 2.415 212 A HA -0.213 4.245 4.320 0.230 0.000 0.290 212 A C 0.403 178.101 177.584 0.191 0.000 0.912 212 A CA 1.113 53.263 52.037 0.189 0.000 1.181 212 A CB -0.141 18.925 19.000 0.109 0.000 0.728 212 A HN 0.705 nan 8.150 nan 0.000 0.348 213 E N 1.649 121.987 120.200 0.230 0.000 2.158 213 E HA 0.654 5.141 4.350 0.230 0.000 0.271 213 E C -0.967 175.696 176.600 0.105 0.000 0.911 213 E CA -0.548 55.957 56.400 0.175 0.000 0.767 213 E CB 0.690 30.549 29.700 0.265 0.000 1.120 213 E HN 0.584 nan 8.360 nan 0.000 0.405 214 I N 3.382 123.989 120.570 0.061 0.000 2.545 214 I HA 0.391 4.699 4.170 0.230 0.000 0.292 214 I C 0.005 176.123 176.117 0.003 0.000 1.040 214 I CA -0.515 60.798 61.300 0.022 0.000 1.068 214 I CB 2.287 40.291 38.000 0.007 0.000 1.251 214 I HN 0.632 nan 8.210 nan 0.000 0.424 215 T N 0.881 115.425 114.554 -0.017 0.000 2.654 215 T HA 0.475 4.962 4.350 0.230 0.000 0.289 215 T C 0.583 175.249 174.700 -0.056 0.000 1.062 215 T CA -0.800 61.285 62.100 -0.024 0.000 1.041 215 T CB 1.586 70.450 68.868 -0.007 0.000 1.417 215 T HN 0.467 nan 8.240 nan 0.000 0.510 216 R N -0.386 120.080 120.500 -0.057 0.000 2.148 216 R HA 0.271 4.749 4.340 0.230 0.000 0.223 216 R C 1.948 178.212 176.300 -0.060 0.000 1.088 216 R CA 0.715 56.768 56.100 -0.079 0.000 0.985 216 R CB -0.007 30.254 30.300 -0.064 0.000 0.880 216 R HN 0.282 nan 8.270 nan 0.000 0.451 217 R N 0.250 120.727 120.500 -0.038 0.000 2.577 217 R HA 0.249 4.727 4.340 0.230 0.000 0.344 217 R C -0.513 175.773 176.300 -0.023 0.000 1.037 217 R CA 0.190 56.273 56.100 -0.028 0.000 1.102 217 R CB 0.939 31.227 30.300 -0.020 0.000 1.313 217 R HN 0.225 nan 8.270 nan 0.000 0.561 218 S N -1.918 113.767 115.700 -0.025 0.000 2.595 218 S HA 0.452 5.060 4.470 0.230 0.000 0.270 218 S C -0.876 173.713 174.600 -0.018 0.000 1.145 218 S CA -0.775 57.414 58.200 -0.019 0.000 0.825 218 S CB 2.506 65.702 63.200 -0.007 0.000 1.107 218 S HN -0.175 nan 8.310 nan 0.000 0.461 219 V N 1.892 121.795 119.914 -0.019 0.000 2.595 219 V HA 0.413 4.671 4.120 0.230 0.000 0.269 219 V C -1.308 174.770 176.094 -0.027 0.000 0.982 219 V CA -0.728 61.565 62.300 -0.012 0.000 0.873 219 V CB 0.754 32.566 31.823 -0.018 0.000 1.051 219 V HN 0.886 nan 8.190 nan 0.000 0.466 220 N N 3.690 122.379 118.700 -0.019 0.000 2.434 220 N HA 0.720 5.597 4.740 0.230 0.000 0.272 220 N C -0.827 174.615 175.510 -0.114 0.000 1.040 220 N CA -0.275 52.701 53.050 -0.122 0.000 0.956 220 N CB 1.954 40.371 38.487 -0.117 0.000 1.108 220 N HN 0.535 nan 8.380 nan 0.000 0.481 221 I N 2.417 122.840 120.570 -0.245 0.000 2.441 221 I HA 0.431 4.739 4.170 0.230 0.000 0.295 221 I C -1.012 174.925 176.117 -0.300 0.000 0.994 221 I CA -0.409 60.827 61.300 -0.106 0.000 1.144 221 I CB 0.751 38.720 38.000 -0.051 0.000 1.314 221 I HN 0.363 nan 8.210 nan 0.000 0.445 222 F N 3.960 123.924 119.950 0.024 0.000 2.546 222 F HA 0.382 5.046 4.527 0.229 0.000 0.320 222 F C 0.392 176.207 175.800 0.025 0.000 1.076 222 F CA -1.008 57.005 58.000 0.023 0.000 0.928 222 F CB 1.056 40.070 39.000 0.023 0.000 1.189 222 F HN 0.478 nan 8.300 nan 0.000 0.465 223 D N 1.856 122.375 120.400 0.199 0.000 2.314 223 D HA 0.025 4.803 4.640 0.230 0.000 0.252 223 D C 0.902 177.276 176.300 0.124 0.000 1.295 223 D CA -0.154 53.920 54.000 0.124 0.000 0.995 223 D CB 0.518 41.369 40.800 0.085 0.000 1.125 223 D HN 0.671 nan 8.370 nan 0.000 0.537 224 K N -1.129 119.320 120.400 0.082 0.000 2.026 224 K HA -0.158 4.300 4.320 0.230 0.000 0.208 224 K C 2.106 178.743 176.600 0.062 0.000 1.048 224 K CA 1.852 58.179 56.287 0.067 0.000 0.929 224 K CB -1.197 31.332 32.500 0.049 0.000 0.713 224 K HN 0.646 nan 8.250 nan 0.000 0.439 225 T N -1.772 112.818 114.554 0.061 0.000 2.674 225 T HA -0.040 4.447 4.350 0.230 0.000 0.265 225 T C 1.707 176.437 174.700 0.050 0.000 1.039 225 T CA 1.550 63.681 62.100 0.052 0.000 1.150 225 T CB -0.321 68.577 68.868 0.050 0.000 0.864 225 T HN 0.533 nan 8.240 nan 0.000 0.427 226 G N 0.315 109.165 108.800 0.083 0.000 3.288 226 G HA2 0.356 4.454 3.960 0.230 0.000 0.219 226 G HA3 0.356 4.454 3.960 0.230 0.000 0.219 226 G C 0.211 175.243 174.900 0.219 0.000 0.944 226 G CA 0.093 45.241 45.100 0.080 0.000 0.854 226 G HN 0.898 nan 8.290 nan 0.000 0.632 227 A N 0.250 123.186 122.820 0.194 0.000 2.366 227 A HA 0.606 5.064 4.320 0.230 0.000 0.250 227 A C 0.501 178.230 177.584 0.241 0.000 1.099 227 A CA 0.442 52.587 52.037 0.181 0.000 0.794 227 A CB 0.411 19.469 19.000 0.097 0.000 1.056 227 A HN 0.428 nan 8.150 nan 0.000 0.499 228 E N -0.366 119.883 120.200 0.082 0.000 2.277 228 E HA 0.544 5.032 4.350 0.230 0.000 0.274 228 E C -1.218 175.314 176.600 -0.114 0.000 1.022 228 E CA -0.435 55.868 56.400 -0.162 0.000 0.853 228 E CB 1.015 30.601 29.700 -0.189 0.000 1.086 228 E HN 0.395 nan 8.360 nan 0.000 0.397 229 V N 2.960 122.768 119.914 -0.177 0.000 3.040 229 V HA 0.327 4.585 4.120 0.230 0.000 0.312 229 V C -0.711 175.326 176.094 -0.094 0.000 1.115 229 V CA -0.982 61.266 62.300 -0.087 0.000 0.998 229 V CB 2.087 33.886 31.823 -0.040 0.000 1.042 229 V HN 0.664 nan 8.190 nan 0.000 0.433 230 K N 2.080 122.450 120.400 -0.050 0.000 2.901 230 K HA 0.394 4.852 4.320 0.230 0.000 0.199 230 K C -0.407 176.184 176.600 -0.015 0.000 1.140 230 K CA -0.733 55.530 56.287 -0.040 0.000 1.030 230 K CB 0.491 32.974 32.500 -0.029 0.000 1.437 230 K HN 0.374 nan 8.250 nan 0.000 0.552 231 R N 1.909 122.404 120.500 -0.008 0.000 2.502 231 R HA -0.012 4.465 4.340 0.230 0.000 0.292 231 R C 0.570 176.887 176.300 0.029 0.000 0.998 231 R CA 0.449 56.561 56.100 0.021 0.000 1.056 231 R CB -0.057 30.264 30.300 0.034 0.000 0.939 231 R HN 0.512 nan 8.270 nan 0.000 0.411 232 Q N 1.344 121.170 119.800 0.043 0.000 3.055 232 Q HA -0.025 4.452 4.340 0.230 0.000 0.190 232 Q C -0.374 175.667 176.000 0.067 0.000 1.173 232 Q CA 0.667 56.499 55.803 0.048 0.000 1.266 232 Q CB 0.427 29.198 28.738 0.055 0.000 1.338 232 Q HN 0.575 nan 8.270 nan 0.000 0.707 233 D N -0.536 119.909 120.400 0.075 0.000 2.871 233 D HA 0.400 5.178 4.640 0.230 0.000 0.209 233 D C -1.204 175.158 176.300 0.103 0.000 1.292 233 D CA -0.565 53.485 54.000 0.083 0.000 0.869 233 D CB 0.140 40.958 40.800 0.030 0.000 1.663 233 D HN 0.483 nan 8.370 nan 0.000 0.557 234 I N -2.192 118.480 120.570 0.171 0.000 2.957 234 I HA 0.848 5.156 4.170 0.230 0.000 0.310 234 I C -0.274 175.954 176.117 0.186 0.000 1.063 234 I CA -1.262 60.146 61.300 0.179 0.000 1.033 234 I CB 2.037 40.185 38.000 0.247 0.000 1.230 234 I HN 0.294 nan 8.210 nan 0.000 0.447 235 E N 2.419 122.707 120.200 0.146 0.000 2.277 235 E HA 0.417 4.905 4.350 0.230 0.000 0.274 235 E C -0.369 176.355 176.600 0.207 0.000 1.022 235 E CA -0.508 55.972 56.400 0.133 0.000 0.853 235 E CB 1.502 31.239 29.700 0.061 0.000 1.086 235 E HN 0.737 nan 8.360 nan 0.000 0.397 236 S N 2.462 118.323 115.700 0.268 0.000 2.584 236 S HA 0.147 4.754 4.470 0.230 0.000 0.270 236 S C 0.207 174.839 174.600 0.053 0.000 1.346 236 S CA -0.122 58.212 58.200 0.223 0.000 1.018 236 S CB 0.227 63.604 63.200 0.296 0.000 0.899 236 S HN 0.693 nan 8.310 nan 0.000 0.542 237 N N 1.322 119.992 118.700 -0.050 0.000 2.372 237 N HA 0.065 4.943 4.740 0.230 0.000 0.242 237 N C 0.605 175.793 175.510 -0.537 0.000 1.124 237 N CA 0.072 52.998 53.050 -0.208 0.000 0.824 237 N CB -0.434 37.968 38.487 -0.141 0.000 1.468 237 N HN 0.375 nan 8.380 nan 0.000 0.470 238 L N 2.663 123.642 121.223 -0.406 0.000 3.033 238 L HA -0.135 4.343 4.340 0.230 0.000 0.261 238 L C 1.222 177.861 176.870 -0.384 0.000 1.153 238 L CA 1.383 55.963 54.840 -0.433 0.000 0.888 238 L CB -0.903 41.095 42.059 -0.102 0.000 1.136 238 L HN 0.310 nan 8.230 nan 0.000 0.447 239 Q N -4.837 114.665 119.800 -0.496 0.000 2.189 239 Q HA 0.071 4.549 4.340 0.230 0.000 0.223 239 Q C 1.435 177.385 176.000 -0.082 0.000 0.828 239 Q CA -0.132 55.570 55.803 -0.170 0.000 0.967 239 Q CB -0.621 28.064 28.738 -0.088 0.000 1.139 239 Q HN 0.360 nan 8.270 nan 0.000 0.497 240 Y N 2.812 123.134 120.300 0.037 0.000 2.284 240 Y HA -0.397 4.291 4.550 0.230 0.000 0.247 240 Y C 1.400 177.321 175.900 0.036 0.000 1.337 240 Y CA 2.048 60.168 58.100 0.033 0.000 1.027 240 Y CB -0.825 37.653 38.460 0.029 0.000 0.826 240 Y HN 0.529 nan 8.280 nan 0.000 0.526 241 D N -3.002 117.547 120.400 0.249 0.000 2.480 241 D HA 0.414 5.191 4.640 0.230 0.000 0.276 241 D C 1.083 177.470 176.300 0.145 0.000 1.294 241 D CA 0.537 54.632 54.000 0.160 0.000 0.829 241 D CB -0.130 40.762 40.800 0.153 0.000 1.242 241 D HN 0.436 nan 8.370 nan 0.000 0.513 242 A N 0.710 123.621 122.820 0.152 0.000 5.369 242 A HA -0.042 4.416 4.320 0.230 0.000 0.298 242 A C 1.251 178.928 177.584 0.155 0.000 2.000 242 A CA 1.114 53.224 52.037 0.122 0.000 0.716 242 A CB -1.815 17.233 19.000 0.080 0.000 1.248 242 A HN 0.978 nan 8.150 nan 0.000 0.365 243 G N -0.206 108.682 108.800 0.148 0.000 4.644 243 G HA2 0.461 4.559 3.960 0.230 0.000 0.307 243 G HA3 0.461 4.559 3.960 0.230 0.000 0.307 243 G C -0.535 174.537 174.900 0.286 0.000 1.331 243 G CA 1.278 46.510 45.100 0.220 0.000 1.059 243 G HN 0.929 nan 8.290 nan 0.000 0.590 244 D N 0.434 120.959 120.400 0.208 0.000 2.443 244 D HA 0.206 4.984 4.640 0.230 0.000 0.221 244 D C 1.373 177.732 176.300 0.098 0.000 1.097 244 D CA -0.550 53.523 54.000 0.122 0.000 0.865 244 D CB 0.893 41.737 40.800 0.073 0.000 1.034 244 D HN 0.128 nan 8.370 nan 0.000 0.511 245 K N 2.581 122.964 120.400 -0.027 0.000 2.520 245 K HA 0.025 4.483 4.320 0.230 0.000 0.197 245 K C 1.449 178.045 176.600 -0.007 0.000 1.044 245 K CA 0.439 56.643 56.287 -0.139 0.000 0.938 245 K CB -0.423 31.809 32.500 -0.447 0.000 0.767 245 K HN 0.678 nan 8.250 nan 0.000 0.481 246 G N 2.133 110.915 108.800 -0.030 0.000 2.582 246 G HA2 -0.351 3.746 3.960 0.230 0.000 0.288 246 G HA3 -0.351 3.746 3.960 0.230 0.000 0.288 246 G C 0.644 175.424 174.900 -0.199 0.000 1.247 246 G CA 0.341 45.385 45.100 -0.093 0.000 0.972 246 G HN 0.183 nan 8.290 nan 0.000 0.557 247 I N -0.124 120.218 120.570 -0.379 0.000 3.102 247 I HA 0.174 4.481 4.170 0.230 0.000 0.278 247 I C 0.863 176.723 176.117 -0.428 0.000 1.316 247 I CA 0.052 61.078 61.300 -0.456 0.000 1.425 247 I CB -1.837 35.788 38.000 -0.625 0.000 1.073 247 I HN 0.293 nan 8.210 nan 0.000 0.503 248 Y N 0.443 120.670 120.300 -0.122 0.000 2.330 248 Y HA 0.475 5.163 4.550 0.231 0.000 0.336 248 Y C 1.735 177.552 175.900 -0.138 0.000 1.036 248 Y CA -0.950 57.077 58.100 -0.121 0.000 1.125 248 Y CB 0.844 39.228 38.460 -0.125 0.000 1.194 248 Y HN -0.133 nan 8.280 nan 0.000 0.469 249 R N 1.002 121.554 120.500 0.088 0.000 2.127 249 R HA -0.080 4.398 4.340 0.230 0.000 0.238 249 R C -0.242 175.910 176.300 -0.247 0.000 1.134 249 R CA 1.447 57.519 56.100 -0.048 0.000 0.975 249 R CB 0.089 30.423 30.300 0.057 0.000 0.865 249 R HN 0.723 nan 8.270 nan 0.000 0.447 250 H N -3.656 115.384 119.070 -0.051 0.000 2.977 250 H HA 0.072 4.767 4.556 0.231 0.000 0.350 250 H C -0.246 174.958 175.328 -0.207 0.000 1.238 250 H CA -0.753 55.215 56.048 -0.133 0.000 1.124 250 H CB 0.887 30.643 29.762 -0.010 0.000 1.866 250 H HN -0.087 nan 8.280 nan 0.000 0.550 251 Y N 0.212 120.545 120.300 0.055 0.000 2.220 251 Y HA -0.122 4.565 4.550 0.229 0.000 0.291 251 Y C 2.849 178.653 175.900 -0.159 0.000 1.129 251 Y CA 1.080 59.152 58.100 -0.047 0.000 1.161 251 Y CB -0.026 38.408 38.460 -0.042 0.000 0.997 251 Y HN 0.496 nan 8.280 nan 0.000 0.522 252 M N -0.147 119.422 119.600 -0.052 0.000 2.073 252 M HA -0.375 4.243 4.480 0.230 0.000 0.258 252 M C 2.449 178.514 176.300 -0.392 0.000 1.070 252 M CA 2.172 57.328 55.300 -0.241 0.000 1.103 252 M CB -0.579 31.818 32.600 -0.338 0.000 1.321 252 M HN 0.370 nan 8.290 nan 0.000 0.405 253 Q N 0.717 120.169 119.800 -0.580 0.000 2.096 253 Q HA -0.263 4.215 4.340 0.230 0.000 0.204 253 Q C 1.945 177.652 176.000 -0.488 0.000 0.982 253 Q CA 2.058 57.451 55.803 -0.683 0.000 0.850 253 Q CB -0.178 28.096 28.738 -0.773 0.000 0.901 253 Q HN 0.478 nan 8.270 nan 0.000 0.422 254 K N 0.216 120.261 120.400 -0.593 0.000 2.057 254 K HA -0.183 4.274 4.320 0.230 0.000 0.206 254 K C 1.715 178.035 176.600 -0.466 0.000 1.050 254 K CA 1.749 57.429 56.287 -1.011 0.000 0.935 254 K CB -0.034 32.174 32.500 -0.486 0.000 0.715 254 K HN 0.313 nan 8.250 nan 0.000 0.439 255 E N 0.611 120.654 120.200 -0.262 0.000 2.110 255 E HA -0.172 4.316 4.350 0.230 0.000 0.193 255 E C 2.127 178.606 176.600 -0.202 0.000 0.988 255 E CA 1.202 57.495 56.400 -0.178 0.000 0.804 255 E CB -0.150 29.472 29.700 -0.129 0.000 0.745 255 E HN 0.365 nan 8.360 nan 0.000 0.458 256 I N 0.260 120.674 120.570 -0.261 0.000 2.142 256 I HA -0.287 4.021 4.170 0.230 0.000 0.240 256 I C 1.842 177.794 176.117 -0.275 0.000 1.078 256 I CA 1.292 62.419 61.300 -0.288 0.000 1.343 256 I CB -0.154 37.614 38.000 -0.386 0.000 1.046 256 I HN 0.088 nan 8.210 nan 0.000 0.405 257 Y N 0.870 120.977 120.300 -0.321 0.000 2.639 257 Y HA -0.127 4.562 4.550 0.231 0.000 0.297 257 Y C 2.130 177.919 175.900 -0.185 0.000 1.151 257 Y CA 0.782 58.734 58.100 -0.246 0.000 1.335 257 Y CB -0.291 37.996 38.460 -0.289 0.000 0.994 257 Y HN 0.251 nan 8.280 nan 0.000 0.548 258 E N -0.569 119.593 120.200 -0.064 0.000 2.481 258 E HA -0.143 4.344 4.350 0.230 0.000 0.195 258 E C 1.655 178.217 176.600 -0.064 0.000 1.047 258 E CA 0.076 56.446 56.400 -0.050 0.000 0.867 258 E CB 0.035 29.689 29.700 -0.076 0.000 0.858 258 E HN 0.599 nan 8.360 nan 0.000 0.513 259 Q N 0.476 120.222 119.800 -0.090 0.000 2.096 259 Q HA -0.180 4.298 4.340 0.230 0.000 0.208 259 Q C -0.756 175.201 176.000 -0.071 0.000 0.993 259 Q CA 2.048 57.797 55.803 -0.091 0.000 0.862 259 Q CB -0.711 27.957 28.738 -0.117 0.000 0.915 259 Q HN 0.235 nan 8.270 nan 0.000 0.416 260 P HA -0.148 nan 4.420 nan 0.000 0.215 260 P C 0.289 177.569 177.300 -0.034 0.000 1.157 260 P CA 1.351 64.425 63.100 -0.043 0.000 0.868 260 P CB -0.061 31.623 31.700 -0.026 0.000 0.788 261 N N -0.795 117.888 118.700 -0.028 0.000 2.409 261 N HA -0.001 4.877 4.740 0.230 0.000 0.179 261 N C 1.578 177.057 175.510 -0.051 0.000 1.032 261 N CA 0.835 53.866 53.050 -0.031 0.000 0.898 261 N CB -0.217 38.258 38.487 -0.021 0.000 0.971 261 N HN 0.089 nan 8.380 nan 0.000 0.441 262 A N 1.393 124.175 122.820 -0.063 0.000 2.014 262 A HA 0.016 4.473 4.320 0.230 0.000 0.218 262 A C 2.152 179.694 177.584 -0.070 0.000 1.163 262 A CA 0.548 52.537 52.037 -0.080 0.000 0.652 262 A CB -0.286 18.661 19.000 -0.088 0.000 0.808 262 A HN 0.128 nan 8.150 nan 0.000 0.449 263 I N -0.942 119.593 120.570 -0.059 0.000 2.333 263 I HA -0.177 4.131 4.170 0.230 0.000 0.246 263 I C 2.444 178.532 176.117 -0.047 0.000 1.106 263 I CA 1.144 62.411 61.300 -0.054 0.000 1.411 263 I CB -0.407 37.563 38.000 -0.050 0.000 1.082 263 I HN 0.320 nan 8.210 nan 0.000 0.420 264 K N 1.537 121.912 120.400 -0.041 0.000 2.107 264 K HA -0.264 4.194 4.320 0.230 0.000 0.211 264 K C 1.733 178.311 176.600 -0.036 0.000 1.049 264 K CA 2.131 58.397 56.287 -0.034 0.000 0.927 264 K CB -0.242 32.242 32.500 -0.028 0.000 0.714 264 K HN 0.443 nan 8.250 nan 0.000 0.452 265 N N -0.747 117.927 118.700 -0.044 0.000 2.013 265 N HA -0.158 4.719 4.740 0.230 0.000 0.195 265 N C 1.655 177.142 175.510 -0.039 0.000 1.051 265 N CA 2.190 55.215 53.050 -0.043 0.000 0.851 265 N CB -0.303 38.148 38.487 -0.061 0.000 1.044 265 N HN 0.275 nan 8.380 nan 0.000 0.422 266 T N 1.727 116.253 114.554 -0.046 0.000 2.685 266 T HA -0.154 4.334 4.350 0.230 0.000 0.268 266 T C 1.500 176.177 174.700 -0.039 0.000 1.034 266 T CA 0.997 63.071 62.100 -0.043 0.000 1.149 266 T CB -0.471 68.366 68.868 -0.051 0.000 0.860 266 T HN 0.216 nan 8.240 nan 0.000 0.449 267 L N 1.483 122.683 121.223 -0.038 0.000 2.855 267 L HA 0.222 4.699 4.340 0.230 0.000 0.245 267 L C 0.341 177.194 176.870 -0.029 0.000 1.276 267 L CA 0.023 54.842 54.840 -0.034 0.000 1.118 267 L CB -0.627 41.412 42.059 -0.033 0.000 1.444 267 L HN 0.106 nan 8.230 nan 0.000 0.440 268 T N -0.015 114.523 114.554 -0.027 0.000 2.791 268 T HA 0.475 4.963 4.350 0.230 0.000 0.288 268 T C 0.833 175.519 174.700 -0.022 0.000 0.999 268 T CA 0.277 62.363 62.100 -0.024 0.000 0.952 268 T CB 1.488 70.343 68.868 -0.022 0.000 0.938 268 T HN 0.541 nan 8.240 nan 0.000 0.444 269 G N 3.760 112.545 108.800 -0.025 0.000 2.148 269 G HA2 -0.269 3.828 3.960 0.230 0.000 0.254 269 G HA3 -0.269 3.828 3.960 0.230 0.000 0.254 269 G C 0.856 175.743 174.900 -0.020 0.000 0.981 269 G CA 0.610 45.696 45.100 -0.024 0.000 0.670 269 G HN 0.681 nan 8.290 nan 0.000 0.528 270 R N -1.006 119.482 120.500 -0.020 0.000 2.342 270 R HA 0.335 4.813 4.340 0.230 0.000 0.204 270 R C 1.012 177.307 176.300 -0.009 0.000 0.882 270 R CA 0.066 56.157 56.100 -0.014 0.000 1.041 270 R CB 0.388 30.677 30.300 -0.018 0.000 1.188 270 R HN 0.337 nan 8.270 nan 0.000 0.598 271 I N 1.656 122.219 120.570 -0.013 0.000 2.781 271 I HA 0.090 4.398 4.170 0.230 0.000 0.303 271 I C 0.218 176.332 176.117 -0.004 0.000 1.161 271 I CA 0.225 61.524 61.300 -0.001 0.000 1.341 271 I CB 0.058 38.056 38.000 -0.003 0.000 1.585 271 I HN -0.077 nan 8.210 nan 0.000 0.567 272 S N 3.187 118.885 115.700 -0.003 0.000 3.919 272 S HA 0.184 4.791 4.470 0.230 0.000 0.245 272 S C -0.198 174.437 174.600 0.059 0.000 1.344 272 S CA 0.214 58.394 58.200 -0.035 0.000 0.896 272 S CB -0.846 62.335 63.200 -0.032 0.000 1.557 272 S HN 0.531 nan 8.310 nan 0.000 0.468 273 H N 0.718 119.791 119.070 0.005 0.000 3.864 273 H HA -0.107 4.586 4.556 0.229 0.000 0.397 273 H C 1.031 176.364 175.328 0.007 0.000 1.391 273 H CA 0.347 56.397 56.048 0.003 0.000 1.592 273 H CB -1.181 28.585 29.762 0.007 0.000 1.506 273 H HN 0.801 nan 8.280 nan 0.000 0.494 274 G N 1.934 110.816 108.800 0.135 0.000 2.335 274 G HA2 -0.348 3.750 3.960 0.230 0.000 0.264 274 G HA3 -0.348 3.750 3.960 0.230 0.000 0.264 274 G C 0.329 175.291 174.900 0.103 0.000 0.990 274 G CA 1.415 46.556 45.100 0.068 0.000 0.647 274 G HN 0.594 nan 8.290 nan 0.000 0.561 275 Q N -0.880 118.995 119.800 0.125 0.000 2.305 275 Q HA 0.577 5.054 4.340 0.230 0.000 0.271 275 Q C -0.218 175.829 176.000 0.078 0.000 1.046 275 Q CA -0.957 54.921 55.803 0.125 0.000 0.798 275 Q CB 3.176 31.995 28.738 0.135 0.000 1.286 275 Q HN 0.259 nan 8.270 nan 0.000 0.435 276 V N 2.400 122.343 119.914 0.049 0.000 2.752 276 V HA -0.099 4.159 4.120 0.230 0.000 0.306 276 V C -0.426 175.683 176.094 0.025 0.000 1.099 276 V CA 1.159 63.472 62.300 0.022 0.000 1.240 276 V CB 0.756 32.579 31.823 -0.001 0.000 0.887 276 V HN 0.774 nan 8.190 nan 0.000 0.499 277 D N 5.688 126.098 120.400 0.017 0.000 2.391 277 D HA 0.400 5.177 4.640 0.230 0.000 0.245 277 D C -0.361 175.942 176.300 0.005 0.000 1.069 277 D CA -0.332 53.677 54.000 0.015 0.000 0.831 277 D CB 1.483 42.291 40.800 0.013 0.000 1.204 277 D HN 0.503 nan 8.370 nan 0.000 0.503 278 L N 3.189 124.416 121.223 0.005 0.000 3.186 278 L HA 0.109 4.587 4.340 0.230 0.000 0.317 278 L C 1.446 178.316 176.870 0.000 0.000 1.296 278 L CA -0.244 54.596 54.840 0.000 0.000 0.870 278 L CB 0.627 42.687 42.059 0.001 0.000 1.302 278 L HN 0.261 nan 8.230 nan 0.000 0.590 279 S N -0.920 114.781 115.700 0.002 0.000 2.442 279 S HA -0.216 4.392 4.470 0.230 0.000 0.236 279 S C 1.559 176.158 174.600 -0.002 0.000 1.007 279 S CA 1.184 59.385 58.200 0.002 0.000 0.965 279 S CB -0.296 62.907 63.200 0.004 0.000 0.773 279 S HN 0.730 nan 8.310 nan 0.000 0.504 280 E N 1.600 121.797 120.200 -0.005 0.000 2.483 280 E HA -0.156 4.332 4.350 0.230 0.000 0.205 280 E C 1.200 177.795 176.600 -0.009 0.000 1.075 280 E CA 0.731 57.126 56.400 -0.008 0.000 0.889 280 E CB -0.547 29.147 29.700 -0.010 0.000 0.816 280 E HN 0.579 nan 8.360 nan 0.000 0.567 281 L N -0.011 121.208 121.223 -0.007 0.000 2.664 281 L HA 0.276 4.754 4.340 0.230 0.000 0.233 281 L C 0.901 177.766 176.870 -0.007 0.000 1.113 281 L CA 0.203 55.038 54.840 -0.009 0.000 0.896 281 L CB 0.417 42.472 42.059 -0.008 0.000 1.163 281 L HN 0.278 nan 8.230 nan 0.000 0.497 282 G N 1.729 110.526 108.800 -0.005 0.000 3.379 282 G HA2 -0.157 3.941 3.960 0.230 0.000 0.653 282 G HA3 -0.157 3.941 3.960 0.230 0.000 0.653 282 G C -2.247 172.651 174.900 -0.003 0.000 0.872 282 G CA -1.111 43.987 45.100 -0.004 0.000 0.754 282 G HN 0.010 nan 8.290 nan 0.000 0.467 283 P HA -0.035 nan 4.420 nan 0.000 0.100 283 P C 0.575 177.874 177.300 -0.001 0.000 0.856 283 P CA 1.019 64.119 63.100 0.000 0.000 1.048 283 P CB -0.251 31.450 31.700 0.001 0.000 1.594 284 N N -1.192 117.507 118.700 -0.002 0.000 1.903 284 N HA 0.106 4.984 4.740 0.230 0.000 0.220 284 N C 0.954 176.461 175.510 -0.004 0.000 1.427 284 N CA 0.412 53.460 53.050 -0.003 0.000 0.697 284 N CB -0.017 38.469 38.487 -0.003 0.000 1.097 284 N HN 0.099 nan 8.380 nan 0.000 0.564 285 A N 0.087 122.905 122.820 -0.004 0.000 1.901 285 A HA 0.091 4.549 4.320 0.230 0.000 0.210 285 A C 0.989 178.570 177.584 -0.005 0.000 1.208 285 A CA 1.073 53.106 52.037 -0.006 0.000 0.644 285 A CB -0.198 18.798 19.000 -0.006 0.000 0.863 285 A HN 0.090 nan 8.150 nan 0.000 0.454 286 D N 0.987 121.386 120.400 -0.003 0.000 2.400 286 D HA -0.048 4.730 4.640 0.230 0.000 0.242 286 D C 0.797 177.095 176.300 -0.003 0.000 1.077 286 D CA 0.602 54.600 54.000 -0.002 0.000 0.943 286 D CB 0.037 40.837 40.800 -0.000 0.000 0.882 286 D HN 0.562 nan 8.370 nan 0.000 0.529 287 E N -0.714 119.484 120.200 -0.003 0.000 2.514 287 E HA 0.114 4.602 4.350 0.230 0.000 0.215 287 E C 1.776 178.374 176.600 -0.003 0.000 0.946 287 E CA -0.017 56.382 56.400 -0.002 0.000 1.038 287 E CB 0.486 30.186 29.700 -0.001 0.000 1.069 287 E HN 0.350 nan 8.360 nan 0.000 0.503 288 L N -1.187 120.033 121.223 -0.005 0.000 2.541 288 L HA 0.241 4.718 4.340 0.230 0.000 0.187 288 L C 2.037 178.901 176.870 -0.010 0.000 1.098 288 L CA 0.210 55.047 54.840 -0.005 0.000 0.846 288 L CB -0.434 41.623 42.059 -0.004 0.000 1.151 288 L HN -0.122 nan 8.230 nan 0.000 0.492 289 L N 0.399 121.614 121.223 -0.014 0.000 2.085 289 L HA -0.288 4.190 4.340 0.230 0.000 0.218 289 L C 2.714 179.574 176.870 -0.016 0.000 1.080 289 L CA 1.885 56.712 54.840 -0.020 0.000 0.776 289 L CB -1.053 40.996 42.059 -0.016 0.000 0.891 289 L HN 0.469 nan 8.230 nan 0.000 0.437 290 S N -0.625 115.069 115.700 -0.009 0.000 2.387 290 S HA -0.086 4.522 4.470 0.230 0.000 0.226 290 S C 1.643 176.239 174.600 -0.006 0.000 1.026 290 S CA 0.903 59.099 58.200 -0.007 0.000 0.972 290 S CB 0.026 63.223 63.200 -0.004 0.000 0.814 290 S HN 0.361 nan 8.310 nan 0.000 0.477 291 K N 1.121 121.518 120.400 -0.005 0.000 2.611 291 K HA 0.109 4.566 4.320 0.230 0.000 0.193 291 K C -0.134 176.464 176.600 -0.004 0.000 1.026 291 K CA -0.037 56.248 56.287 -0.004 0.000 1.063 291 K CB -0.006 32.493 32.500 -0.002 0.000 0.839 291 K HN 0.166 nan 8.250 nan 0.000 0.505 292 V N 1.645 121.553 119.914 -0.010 0.000 2.488 292 V HA 0.003 4.260 4.120 0.230 0.000 0.277 292 V C 0.881 176.973 176.094 -0.005 0.000 1.046 292 V CA 0.346 62.638 62.300 -0.014 0.000 0.986 292 V CB 1.282 33.082 31.823 -0.038 0.000 0.989 292 V HN 0.254 nan 8.190 nan 0.000 0.475 293 E N 3.170 123.379 120.200 0.014 0.000 2.490 293 E HA 0.216 4.704 4.350 0.230 0.000 0.209 293 E C 0.149 176.806 176.600 0.095 0.000 0.971 293 E CA 0.033 56.453 56.400 0.033 0.000 0.988 293 E CB 0.601 30.314 29.700 0.022 0.000 1.029 293 E HN 0.797 nan 8.360 nan 0.000 0.496 294 H N -0.767 118.274 119.070 -0.048 0.000 3.068 294 H HA 0.381 5.072 4.556 0.225 0.000 0.342 294 H C -1.713 173.587 175.328 -0.047 0.000 1.284 294 H CA -0.624 55.397 56.048 -0.044 0.000 1.181 294 H CB 1.355 31.096 29.762 -0.034 0.000 1.898 294 H HN -0.089 nan 8.280 nan 0.000 0.540 295 I N 3.527 123.729 120.570 -0.613 0.000 2.478 295 I HA 0.084 4.392 4.170 0.230 0.000 0.287 295 I C -0.842 174.913 176.117 -0.603 0.000 1.042 295 I CA -0.676 60.319 61.300 -0.507 0.000 1.067 295 I CB 1.926 39.673 38.000 -0.423 0.000 1.233 295 I HN 0.418 nan 8.210 nan 0.000 0.431 296 Q N 6.689 126.293 119.800 -0.326 0.000 2.256 296 Q HA 0.583 5.061 4.340 0.230 0.000 0.257 296 Q C -1.112 174.852 176.000 -0.059 0.000 0.936 296 Q CA -0.326 55.429 55.803 -0.080 0.000 0.903 296 Q CB 1.790 30.680 28.738 0.252 0.000 1.263 296 Q HN 0.513 nan 8.270 nan 0.000 0.440 297 I N 5.422 125.986 120.570 -0.010 0.000 2.410 297 I HA 0.322 4.630 4.170 0.230 0.000 0.286 297 I C -0.428 175.686 176.117 -0.006 0.000 1.009 297 I CA -0.631 60.656 61.300 -0.021 0.000 1.111 297 I CB 1.137 39.143 38.000 0.010 0.000 1.262 297 I HN 0.394 nan 8.210 nan 0.000 0.443 298 L N 5.655 126.827 121.223 -0.085 0.000 2.375 298 L HA 0.938 5.415 4.340 0.230 0.000 0.268 298 L C 0.174 177.040 176.870 -0.006 0.000 1.058 298 L CA -0.443 54.340 54.840 -0.096 0.000 0.803 298 L CB 1.744 43.621 42.059 -0.303 0.000 1.212 298 L HN 0.783 nan 8.230 nan 0.000 0.451 299 A N 0.516 123.363 122.820 0.045 0.000 2.441 299 A HA 0.623 5.081 4.320 0.230 0.000 0.295 299 A C -1.704 175.924 177.584 0.074 0.000 0.992 299 A CA -0.603 51.489 52.037 0.092 0.000 0.603 299 A CB 0.445 19.555 19.000 0.184 0.000 1.385 299 A HN 0.681 nan 8.150 nan 0.000 0.470 300 C N -0.832 118.506 119.300 0.063 0.000 3.236 300 C HA 0.908 5.506 4.460 0.230 0.000 0.312 300 C C 1.511 176.530 174.990 0.049 0.000 1.374 300 C CA 0.073 59.095 59.018 0.006 0.000 1.455 300 C CB 0.887 28.614 27.740 -0.021 0.000 1.834 300 C HN 2.812 nan 8.230 nan 0.000 0.460 301 G N 1.520 110.319 108.800 -0.002 0.000 2.596 301 G HA2 -0.328 3.769 3.960 0.230 0.000 0.421 301 G HA3 -0.328 3.769 3.960 0.230 0.000 0.421 301 G C 0.996 175.928 174.900 0.053 0.000 1.364 301 G CA 1.336 46.438 45.100 0.003 0.000 0.954 301 G HN 0.998 nan 8.290 nan 0.000 0.524 302 T N 0.283 114.835 114.554 -0.003 0.000 2.869 302 T HA -0.087 4.401 4.350 0.230 0.000 0.270 302 T C 2.656 177.449 174.700 0.155 0.000 1.082 302 T CA 1.973 64.069 62.100 -0.006 0.000 1.123 302 T CB -0.287 68.516 68.868 -0.108 0.000 0.856 302 T HN 0.428 nan 8.240 nan 0.000 0.499 303 S N -0.561 115.218 115.700 0.132 0.000 2.461 303 S HA 0.032 4.640 4.470 0.230 0.000 0.228 303 S C 1.467 176.168 174.600 0.170 0.000 1.005 303 S CA 0.209 58.494 58.200 0.142 0.000 0.942 303 S CB -0.175 63.075 63.200 0.083 0.000 0.776 303 S HN 0.663 nan 8.310 nan 0.000 0.514 304 Y N 3.361 123.682 120.300 0.036 0.000 2.114 304 Y HA -0.134 4.500 4.550 0.140 0.000 0.284 304 Y C 1.980 177.908 175.900 0.046 0.000 1.119 304 Y CA 1.780 59.896 58.100 0.026 0.000 1.108 304 Y CB -0.655 37.808 38.460 0.006 0.000 0.995 304 Y HN 0.191 nan 8.280 nan 0.000 0.491 305 N N 0.704 119.507 118.700 0.171 0.000 2.106 305 N HA -0.313 4.565 4.740 0.230 0.000 0.200 305 N C 2.001 177.548 175.510 0.061 0.000 1.014 305 N CA 2.338 55.418 53.050 0.049 0.000 0.891 305 N CB -1.318 37.199 38.487 0.050 0.000 1.069 305 N HN 0.576 nan 8.380 nan 0.000 0.490 306 S N 0.042 115.890 115.700 0.246 0.000 2.372 306 S HA -0.172 4.436 4.470 0.230 0.000 0.227 306 S C 2.236 176.781 174.600 -0.090 0.000 1.044 306 S CA 1.550 59.739 58.200 -0.017 0.000 1.050 306 S CB -1.461 61.674 63.200 -0.108 0.000 0.901 306 S HN 0.534 nan 8.310 nan 0.000 0.447 307 G N 2.555 111.301 108.800 -0.089 0.000 2.469 307 G HA2 -0.198 3.899 3.960 0.230 0.000 0.219 307 G HA3 -0.198 3.899 3.960 0.230 0.000 0.219 307 G C 1.414 176.214 174.900 -0.167 0.000 1.150 307 G CA 1.446 46.481 45.100 -0.108 0.000 0.763 307 G HN 0.389 nan 8.290 nan 0.000 0.561 308 M N 0.231 119.663 119.600 -0.280 0.000 2.315 308 M HA -0.093 4.525 4.480 0.230 0.000 0.264 308 M C 2.786 179.008 176.300 -0.130 0.000 1.075 308 M CA 1.116 56.285 55.300 -0.219 0.000 1.093 308 M CB -1.502 30.933 32.600 -0.275 0.000 1.251 308 M HN 0.096 nan 8.290 nan 0.000 0.449 309 V N 1.448 121.232 119.914 -0.216 0.000 2.313 309 V HA -0.366 3.892 4.120 0.230 0.000 0.261 309 V C 2.665 178.380 176.094 -0.632 0.000 1.096 309 V CA 2.524 64.544 62.300 -0.466 0.000 1.090 309 V CB -1.670 29.782 31.823 -0.620 0.000 0.683 309 V HN 0.664 nan 8.190 nan 0.000 0.452 310 S N 0.300 115.776 115.700 -0.374 0.000 2.345 310 S HA -0.271 4.336 4.470 0.230 0.000 0.220 310 S C 1.976 176.495 174.600 -0.135 0.000 1.031 310 S CA 1.397 59.460 58.200 -0.228 0.000 0.996 310 S CB -0.605 62.576 63.200 -0.032 0.000 0.882 310 S HN 0.604 nan 8.310 nan 0.000 0.445 311 R N 0.604 121.100 120.500 -0.007 0.000 2.159 311 R HA -0.248 4.230 4.340 0.230 0.000 0.252 311 R C 2.072 178.349 176.300 -0.039 0.000 1.144 311 R CA 2.198 58.318 56.100 0.034 0.000 0.961 311 R CB -0.754 29.484 30.300 -0.103 0.000 0.877 311 R HN 0.549 nan 8.270 nan 0.000 0.444 312 Y N -0.828 119.382 120.300 -0.150 0.000 2.114 312 Y HA -0.302 4.375 4.550 0.212 0.000 0.282 312 Y C 2.345 178.216 175.900 -0.049 0.000 1.165 312 Y CA 1.657 59.669 58.100 -0.146 0.000 1.148 312 Y CB -0.538 37.759 38.460 -0.271 0.000 0.972 312 Y HN 0.244 nan 8.280 nan 0.000 0.504 313 W N -1.995 119.308 121.300 0.004 0.000 2.436 313 W HA -0.094 4.714 4.660 0.246 0.000 0.284 313 W C 1.840 178.295 176.519 -0.107 0.000 1.225 313 W CA 0.614 57.890 57.345 -0.115 0.000 1.271 313 W CB -1.270 28.018 29.460 -0.286 0.000 1.114 313 W HN 0.079 nan 8.180 nan 0.000 0.559 314 F N 0.709 120.805 119.950 0.244 0.000 2.604 314 F HA -0.077 4.584 4.527 0.224 0.000 0.298 314 F C 2.055 177.915 175.800 0.100 0.000 1.131 314 F CA 0.983 59.069 58.000 0.143 0.000 1.457 314 F CB -0.445 38.611 39.000 0.093 0.000 1.095 314 F HN -0.011 nan 8.300 nan 0.000 0.574 315 E N -1.041 119.309 120.200 0.249 0.000 2.192 315 E HA -0.043 4.445 4.350 0.230 0.000 0.196 315 E C 2.078 178.756 176.600 0.129 0.000 0.922 315 E CA 0.871 57.366 56.400 0.159 0.000 0.924 315 E CB -0.168 29.589 29.700 0.095 0.000 0.911 315 E HN 0.207 nan 8.360 nan 0.000 0.478 316 S N 0.127 115.909 115.700 0.135 0.000 2.595 316 S HA 0.011 4.619 4.470 0.230 0.000 0.235 316 S C 1.474 176.144 174.600 0.117 0.000 0.974 316 S CA 0.652 58.925 58.200 0.122 0.000 0.942 316 S CB 0.020 63.309 63.200 0.147 0.000 0.766 316 S HN 0.111 nan 8.310 nan 0.000 0.536 317 L N -1.151 120.149 121.223 0.127 0.000 2.753 317 L HA 0.501 4.979 4.340 0.230 0.000 0.238 317 L C 2.294 179.216 176.870 0.087 0.000 1.028 317 L CA 0.661 55.555 54.840 0.090 0.000 0.966 317 L CB -0.403 41.701 42.059 0.075 0.000 1.681 317 L HN 0.225 nan 8.230 nan 0.000 0.511 318 A N 0.038 122.943 122.820 0.143 0.000 2.147 318 A HA 0.428 4.886 4.320 0.230 0.000 0.211 318 A C 1.565 179.217 177.584 0.114 0.000 1.160 318 A CA 0.723 52.849 52.037 0.148 0.000 0.781 318 A CB -0.420 18.743 19.000 0.272 0.000 0.842 318 A HN 0.480 nan 8.150 nan 0.000 0.475 319 G N -0.040 108.830 108.800 0.116 0.000 2.314 319 G HA2 -0.199 3.899 3.960 0.230 0.000 0.292 319 G HA3 -0.199 3.899 3.960 0.230 0.000 0.292 319 G C -0.175 174.778 174.900 0.088 0.000 1.059 319 G CA 0.553 45.705 45.100 0.087 0.000 0.982 319 G HN 0.557 nan 8.290 nan 0.000 0.505 320 I N 0.217 120.860 120.570 0.122 0.000 2.478 320 I HA 0.253 4.560 4.170 0.230 0.000 0.287 320 I C -2.237 173.950 176.117 0.116 0.000 1.042 320 I CA -2.469 58.888 61.300 0.095 0.000 1.067 320 I CB 2.334 40.369 38.000 0.058 0.000 1.233 320 I HN -0.149 nan 8.210 nan 0.000 0.431 321 P HA -0.059 nan 4.420 nan 0.000 0.260 321 P C -0.612 176.873 177.300 0.307 0.000 1.172 321 P CA 0.176 63.369 63.100 0.154 0.000 0.760 321 P CB 0.371 32.121 31.700 0.084 0.000 0.773 322 C N 4.556 123.997 119.300 0.236 0.000 2.642 322 C HA 0.411 5.009 4.460 0.230 0.000 0.344 322 C C -1.157 173.930 174.990 0.161 0.000 1.110 322 C CA -0.607 58.518 59.018 0.178 0.000 1.298 322 C CB 0.984 28.795 27.740 0.119 0.000 1.827 322 C HN 0.484 nan 8.230 nan 0.000 0.467 323 D N 3.130 123.639 120.400 0.182 0.000 2.268 323 D HA 0.583 5.361 4.640 0.230 0.000 0.249 323 D C -0.417 175.937 176.300 0.090 0.000 1.008 323 D CA -0.253 53.843 54.000 0.160 0.000 0.939 323 D CB 2.002 42.962 40.800 0.267 0.000 1.170 323 D HN 0.397 nan 8.370 nan 0.000 0.468 324 V N 1.206 121.172 119.914 0.086 0.000 2.666 324 V HA 0.088 4.345 4.120 0.230 0.000 0.269 324 V C 0.001 176.196 176.094 0.168 0.000 0.926 324 V CA -0.585 61.735 62.300 0.034 0.000 1.035 324 V CB 0.713 32.463 31.823 -0.121 0.000 1.099 324 V HN 0.439 nan 8.190 nan 0.000 0.519 325 E N 1.704 122.078 120.200 0.290 0.000 2.349 325 E HA 0.401 4.889 4.350 0.230 0.000 0.262 325 E C -0.359 176.508 176.600 0.445 0.000 1.088 325 E CA -0.788 55.861 56.400 0.415 0.000 0.899 325 E CB 1.034 30.945 29.700 0.352 0.000 1.044 325 E HN 0.289 nan 8.360 nan 0.000 0.420 326 I N 3.709 124.405 120.570 0.210 0.000 2.517 326 I HA 0.015 4.323 4.170 0.230 0.000 0.285 326 I C 1.150 177.278 176.117 0.018 0.000 1.106 326 I CA 0.315 61.531 61.300 -0.140 0.000 1.402 326 I CB 0.449 38.234 38.000 -0.358 0.000 1.399 326 I HN 0.745 nan 8.210 nan 0.000 0.535 327 A N 4.850 127.670 122.820 -0.000 0.000 2.024 327 A HA -0.185 4.272 4.320 0.230 0.000 0.220 327 A C 2.315 179.908 177.584 0.015 0.000 1.164 327 A CA 1.976 54.005 52.037 -0.013 0.000 0.643 327 A CB -0.403 18.557 19.000 -0.067 0.000 0.806 327 A HN 0.739 nan 8.150 nan 0.000 0.451 328 S N -1.063 114.646 115.700 0.014 0.000 2.428 328 S HA -0.100 4.508 4.470 0.230 0.000 0.230 328 S C 1.762 176.440 174.600 0.131 0.000 1.014 328 S CA 1.355 59.586 58.200 0.052 0.000 0.957 328 S CB -0.202 63.015 63.200 0.028 0.000 0.784 328 S HN 0.558 nan 8.310 nan 0.000 0.499 329 E N 0.324 120.595 120.200 0.119 0.000 2.099 329 E HA 0.086 4.573 4.350 0.230 0.000 0.191 329 E C 1.582 178.282 176.600 0.167 0.000 0.962 329 E CA 0.391 56.876 56.400 0.141 0.000 0.826 329 E CB -0.803 28.953 29.700 0.093 0.000 0.788 329 E HN 0.571 nan 8.360 nan 0.000 0.461 330 F N 3.567 123.522 119.950 0.009 0.000 2.000 330 F HA -0.307 4.352 4.527 0.220 0.000 0.296 330 F C 2.574 178.347 175.800 -0.046 0.000 1.159 330 F CA 2.659 60.661 58.000 0.002 0.000 1.183 330 F CB -0.545 38.450 39.000 -0.008 0.000 0.959 330 F HN -0.052 nan 8.300 nan 0.000 0.490 331 R N -0.701 120.081 120.500 0.469 0.000 2.208 331 R HA -0.299 4.178 4.340 0.230 0.000 0.262 331 R C 1.443 177.660 176.300 -0.139 0.000 1.166 331 R CA 2.547 58.708 56.100 0.101 0.000 0.987 331 R CB -1.796 28.317 30.300 -0.313 0.000 0.887 331 R HN 0.490 nan 8.270 nan 0.000 0.459 332 Y N 1.208 121.569 120.300 0.103 0.000 2.532 332 Y HA 0.268 4.953 4.550 0.225 0.000 0.283 332 Y C 0.314 176.218 175.900 0.007 0.000 1.181 332 Y CA -0.482 57.645 58.100 0.044 0.000 1.256 332 Y CB 0.144 38.620 38.460 0.027 0.000 1.112 332 Y HN 0.159 nan 8.280 nan 0.000 0.521 333 R N 0.438 120.971 120.500 0.055 0.000 2.513 333 R HA 0.358 4.836 4.340 0.230 0.000 0.301 333 R C -0.844 175.405 176.300 -0.086 0.000 0.968 333 R CA -0.898 55.194 56.100 -0.013 0.000 0.872 333 R CB 1.218 31.500 30.300 -0.030 0.000 1.177 333 R HN -0.022 nan 8.270 nan 0.000 0.444 334 K N 2.605 122.980 120.400 -0.042 0.000 2.448 334 K HA 0.065 4.523 4.320 0.230 0.000 0.278 334 K C -0.855 175.692 176.600 -0.089 0.000 1.009 334 K CA 0.411 56.669 56.287 -0.049 0.000 0.995 334 K CB 0.519 33.007 32.500 -0.021 0.000 0.917 334 K HN 0.876 nan 8.250 nan 0.000 0.481 335 S N 1.667 117.306 115.700 -0.101 0.000 2.705 335 S HA 0.728 5.336 4.470 0.230 0.000 0.280 335 S C -1.392 173.165 174.600 -0.072 0.000 1.174 335 S CA -1.170 56.958 58.200 -0.119 0.000 0.823 335 S CB 1.681 64.733 63.200 -0.247 0.000 1.162 335 S HN 0.623 nan 8.310 nan 0.000 0.487 336 A N 1.147 123.927 122.820 -0.066 0.000 2.285 336 A HA 0.671 5.128 4.320 0.230 0.000 0.310 336 A C -0.425 177.113 177.584 -0.077 0.000 1.266 336 A CA -0.785 51.216 52.037 -0.060 0.000 0.832 336 A CB 0.301 19.267 19.000 -0.056 0.000 1.163 336 A HN 1.062 nan 8.150 nan 0.000 0.499 337 V N 3.091 122.940 119.914 -0.108 0.000 2.470 337 V HA 0.223 4.481 4.120 0.230 0.000 0.276 337 V C 0.642 176.634 176.094 -0.171 0.000 1.040 337 V CA -0.848 61.326 62.300 -0.210 0.000 1.008 337 V CB -0.192 31.452 31.823 -0.299 0.000 0.990 337 V HN 0.865 nan 8.190 nan 0.000 0.477 338 R N 3.383 123.800 120.500 -0.138 0.000 2.817 338 R HA 0.162 4.639 4.340 0.230 0.000 0.264 338 R C 0.467 176.705 176.300 -0.105 0.000 1.009 338 R CA -0.013 56.010 56.100 -0.130 0.000 1.133 338 R CB -0.129 30.064 30.300 -0.179 0.000 1.013 338 R HN 0.628 nan 8.270 nan 0.000 0.453 339 R N 2.458 122.909 120.500 -0.082 0.000 2.442 339 R HA 0.041 4.519 4.340 0.230 0.000 0.291 339 R C -0.253 176.031 176.300 -0.027 0.000 1.069 339 R CA -0.054 56.012 56.100 -0.057 0.000 1.022 339 R CB 0.206 30.479 30.300 -0.045 0.000 0.976 339 R HN 0.529 nan 8.270 nan 0.000 0.443 340 N N 0.633 119.317 118.700 -0.026 0.000 2.753 340 N HA -0.172 4.706 4.740 0.230 0.000 0.252 340 N C -1.369 174.153 175.510 0.020 0.000 1.071 340 N CA 0.776 53.825 53.050 -0.002 0.000 0.690 340 N CB -0.960 37.528 38.487 0.001 0.000 0.906 340 N HN 0.409 nan 8.380 nan 0.000 0.552 341 S N 0.717 116.423 115.700 0.011 0.000 2.461 341 S HA 0.422 5.030 4.470 0.230 0.000 0.322 341 S C 0.084 174.760 174.600 0.125 0.000 1.063 341 S CA -0.752 57.475 58.200 0.044 0.000 1.120 341 S CB 0.495 63.640 63.200 -0.091 0.000 0.968 341 S HN 0.363 nan 8.310 nan 0.000 0.467 342 L N 7.188 128.435 121.223 0.039 0.000 2.536 342 L HA 0.393 4.871 4.340 0.230 0.000 0.282 342 L C 0.127 177.004 176.870 0.011 0.000 1.174 342 L CA 0.054 54.905 54.840 0.018 0.000 0.989 342 L CB -0.197 41.821 42.059 -0.068 0.000 1.311 342 L HN 0.747 nan 8.230 nan 0.000 0.455 343 M N 5.749 125.382 119.600 0.056 0.000 2.252 343 M HA 0.261 4.879 4.480 0.230 0.000 0.329 343 M C -0.801 175.409 176.300 -0.149 0.000 1.101 343 M CA 1.117 56.321 55.300 -0.160 0.000 1.117 343 M CB 0.042 32.368 32.600 -0.457 0.000 1.563 343 M HN 0.533 nan 8.290 nan 0.000 0.445 344 I N 5.017 125.492 120.570 -0.158 0.000 2.588 344 I HA 0.165 4.472 4.170 0.230 0.000 0.278 344 I C -0.531 175.523 176.117 -0.105 0.000 1.144 344 I CA -0.553 60.681 61.300 -0.110 0.000 1.074 344 I CB 1.547 39.498 38.000 -0.082 0.000 1.235 344 I HN 0.871 nan 8.210 nan 0.000 0.472 345 T N 3.090 117.576 114.554 -0.113 0.000 2.868 345 T HA 0.489 4.977 4.350 0.230 0.000 0.292 345 T C 0.308 174.976 174.700 -0.054 0.000 1.028 345 T CA -0.449 61.590 62.100 -0.102 0.000 1.059 345 T CB 2.320 71.118 68.868 -0.117 0.000 0.991 345 T HN 0.504 nan 8.240 nan 0.000 0.531 346 L N 1.070 122.274 121.223 -0.031 0.000 3.366 346 L HA 0.302 4.780 4.340 0.230 0.000 0.304 346 L C 0.914 177.784 176.870 -0.001 0.000 1.292 346 L CA -0.332 54.504 54.840 -0.007 0.000 1.012 346 L CB 0.486 42.554 42.059 0.015 0.000 1.414 346 L HN 0.782 nan 8.230 nan 0.000 0.603 347 S N 0.031 115.722 115.700 -0.015 0.000 2.549 347 S HA -0.108 4.500 4.470 0.230 0.000 0.278 347 S C 0.900 175.492 174.600 -0.014 0.000 1.344 347 S CA 0.534 58.725 58.200 -0.014 0.000 1.025 347 S CB 0.793 63.978 63.200 -0.026 0.000 0.851 347 S HN 0.486 nan 8.310 nan 0.000 0.530 348 Q N 1.522 121.314 119.800 -0.014 0.000 2.471 348 Q HA 0.048 4.526 4.340 0.230 0.000 0.241 348 Q C 2.109 178.092 176.000 -0.028 0.000 0.886 348 Q CA 1.256 57.046 55.803 -0.022 0.000 0.953 348 Q CB -0.582 28.142 28.738 -0.022 0.000 1.108 348 Q HN 0.753 nan 8.270 nan 0.000 0.575 349 S N -0.789 114.897 115.700 -0.023 0.000 2.395 349 S HA 0.103 4.711 4.470 0.230 0.000 0.225 349 S C 1.572 176.163 174.600 -0.015 0.000 1.027 349 S CA 1.833 60.024 58.200 -0.015 0.000 0.965 349 S CB -0.175 63.025 63.200 -0.001 0.000 0.812 349 S HN 0.653 nan 8.310 nan 0.000 0.482 350 G N 0.456 109.243 108.800 -0.022 0.000 2.234 350 G HA2 -0.256 3.842 3.960 0.230 0.000 0.260 350 G HA3 -0.256 3.842 3.960 0.230 0.000 0.260 350 G C 0.576 175.459 174.900 -0.027 0.000 0.987 350 G CA 0.629 45.712 45.100 -0.029 0.000 0.625 350 G HN 0.573 nan 8.290 nan 0.000 0.532 351 E N 0.635 120.826 120.200 -0.015 0.000 2.603 351 E HA 0.302 4.790 4.350 0.230 0.000 0.211 351 E C 0.751 177.345 176.600 -0.011 0.000 0.995 351 E CA 0.344 56.737 56.400 -0.011 0.000 0.990 351 E CB 0.379 30.084 29.700 0.008 0.000 1.036 351 E HN 0.363 nan 8.360 nan 0.000 0.475 352 T N 0.532 115.075 114.554 -0.017 0.000 2.888 352 T HA 0.207 4.695 4.350 0.230 0.000 0.301 352 T C 1.380 176.057 174.700 -0.039 0.000 1.001 352 T CA 0.411 62.499 62.100 -0.020 0.000 1.147 352 T CB 1.459 70.314 68.868 -0.021 0.000 0.931 352 T HN 0.209 nan 8.240 nan 0.000 0.541 353 A N 3.637 126.433 122.820 -0.041 0.000 1.851 353 A HA -0.135 4.323 4.320 0.230 0.000 0.216 353 A C 2.105 179.648 177.584 -0.068 0.000 1.195 353 A CA 1.533 53.541 52.037 -0.049 0.000 0.622 353 A CB -0.467 18.506 19.000 -0.045 0.000 0.831 353 A HN 0.812 nan 8.150 nan 0.000 0.444 354 D N -0.719 119.639 120.400 -0.069 0.000 2.084 354 D HA -0.079 4.698 4.640 0.230 0.000 0.196 354 D C 1.987 178.215 176.300 -0.121 0.000 0.985 354 D CA 1.902 55.845 54.000 -0.095 0.000 0.826 354 D CB -0.794 39.965 40.800 -0.069 0.000 0.978 354 D HN 0.384 nan 8.370 nan 0.000 0.456 355 T N 1.288 115.782 114.554 -0.100 0.000 2.977 355 T HA -0.114 4.373 4.350 0.230 0.000 0.271 355 T C 1.911 176.522 174.700 -0.149 0.000 1.105 355 T CA 0.416 62.440 62.100 -0.128 0.000 1.116 355 T CB -0.075 68.740 68.868 -0.090 0.000 0.878 355 T HN 0.061 nan 8.240 nan 0.000 0.509 356 L N 0.801 121.953 121.223 -0.119 0.000 2.130 356 L HA 0.326 4.804 4.340 0.230 0.000 0.200 356 L C 2.651 179.444 176.870 -0.129 0.000 1.075 356 L CA 1.287 56.059 54.840 -0.114 0.000 0.768 356 L CB -0.714 41.297 42.059 -0.080 0.000 0.933 356 L HN 0.148 nan 8.230 nan 0.000 0.451 357 A N 0.076 122.821 122.820 -0.125 0.000 1.948 357 A HA -0.138 4.320 4.320 0.230 0.000 0.220 357 A C 2.252 179.739 177.584 -0.161 0.000 1.177 357 A CA 1.760 53.721 52.037 -0.126 0.000 0.636 357 A CB -1.767 17.148 19.000 -0.140 0.000 0.815 357 A HN 0.576 nan 8.150 nan 0.000 0.449 358 G N 0.178 108.844 108.800 -0.223 0.000 2.739 358 G HA2 -0.269 3.829 3.960 0.230 0.000 0.216 358 G HA3 -0.269 3.829 3.960 0.230 0.000 0.216 358 G C 1.414 176.095 174.900 -0.364 0.000 1.298 358 G CA 1.393 46.272 45.100 -0.368 0.000 0.804 358 G HN 0.503 nan 8.290 nan 0.000 0.623 359 L N 1.157 122.178 121.223 -0.338 0.000 2.064 359 L HA -0.299 4.178 4.340 0.230 0.000 0.234 359 L C 2.978 179.730 176.870 -0.196 0.000 1.103 359 L CA 2.639 57.319 54.840 -0.267 0.000 0.824 359 L CB -1.135 40.812 42.059 -0.187 0.000 0.919 359 L HN 0.390 nan 8.230 nan 0.000 0.447 360 R N -1.468 118.947 120.500 -0.141 0.000 2.122 360 R HA -0.236 4.241 4.340 0.230 0.000 0.236 360 R C 2.082 178.345 176.300 -0.062 0.000 1.129 360 R CA 1.657 57.705 56.100 -0.088 0.000 0.925 360 R CB -1.091 29.169 30.300 -0.068 0.000 0.850 360 R HN 0.334 nan 8.270 nan 0.000 0.431 361 L N 1.516 122.709 121.223 -0.050 0.000 1.997 361 L HA -0.342 4.135 4.340 0.230 0.000 0.227 361 L C 2.583 179.471 176.870 0.030 0.000 1.087 361 L CA 2.498 57.352 54.840 0.023 0.000 0.797 361 L CB -1.420 40.704 42.059 0.108 0.000 0.902 361 L HN 0.382 nan 8.230 nan 0.000 0.441 362 S N -0.990 114.656 115.700 -0.090 0.000 2.399 362 S HA -0.364 4.244 4.470 0.230 0.000 0.235 362 S C 2.073 176.677 174.600 0.008 0.000 1.063 362 S CA 2.112 60.188 58.200 -0.206 0.000 1.070 362 S CB -0.564 62.312 63.200 -0.540 0.000 0.904 362 S HN 0.583 nan 8.310 nan 0.000 0.456 363 K N 0.601 120.989 120.400 -0.020 0.000 2.074 363 K HA -0.170 4.288 4.320 0.230 0.000 0.209 363 K C 2.472 179.111 176.600 0.065 0.000 1.048 363 K CA 1.807 58.106 56.287 0.020 0.000 0.926 363 K CB -0.277 32.218 32.500 -0.008 0.000 0.713 363 K HN 0.734 nan 8.250 nan 0.000 0.444 364 E N 0.864 121.107 120.200 0.071 0.000 2.158 364 E HA -0.085 4.403 4.350 0.230 0.000 0.191 364 E C 1.178 177.843 176.600 0.107 0.000 0.982 364 E CA 0.281 56.726 56.400 0.074 0.000 0.823 364 E CB 0.193 29.930 29.700 0.061 0.000 0.766 364 E HN 0.221 nan 8.360 nan 0.000 0.468 365 L N 0.959 122.288 121.223 0.177 0.000 2.747 365 L HA 0.184 4.662 4.340 0.230 0.000 0.248 365 L C 1.059 178.044 176.870 0.192 0.000 1.191 365 L CA 0.292 55.256 54.840 0.208 0.000 1.003 365 L CB -0.615 41.644 42.059 0.333 0.000 1.235 365 L HN 0.282 nan 8.230 nan 0.000 0.426 366 G N -0.785 108.105 108.800 0.150 0.000 2.321 366 G HA2 -0.342 3.756 3.960 0.230 0.000 0.287 366 G HA3 -0.342 3.756 3.960 0.230 0.000 0.287 366 G C 0.183 175.153 174.900 0.118 0.000 1.018 366 G CA 0.095 45.256 45.100 0.102 0.000 0.855 366 G HN 0.322 nan 8.290 nan 0.000 0.507 367 Y N -1.320 118.998 120.300 0.030 0.000 2.379 367 Y HA 0.190 4.875 4.550 0.226 0.000 0.354 367 Y C 1.988 177.894 175.900 0.009 0.000 1.269 367 Y CA 0.106 58.222 58.100 0.026 0.000 1.532 367 Y CB 0.223 38.695 38.460 0.020 0.000 1.371 367 Y HN 0.051 nan 8.280 nan 0.000 0.666 368 L N -0.047 121.268 121.223 0.153 0.000 2.156 368 L HA 0.101 4.579 4.340 0.230 0.000 0.208 368 L C 0.674 177.585 176.870 0.067 0.000 1.095 368 L CA 1.619 56.506 54.840 0.077 0.000 0.770 368 L CB -0.506 41.583 42.059 0.050 0.000 0.914 368 L HN 0.892 nan 8.230 nan 0.000 0.439 369 G N -1.680 107.171 108.800 0.084 0.000 2.358 369 G HA2 0.104 4.202 3.960 0.230 0.000 0.303 369 G HA3 0.104 4.202 3.960 0.230 0.000 0.303 369 G C -1.112 173.787 174.900 -0.002 0.000 1.537 369 G CA -0.473 44.647 45.100 0.033 0.000 0.928 369 G HN 0.023 nan 8.290 nan 0.000 0.656 370 S N 0.079 115.756 115.700 -0.038 0.000 2.617 370 S HA 0.829 5.437 4.470 0.230 0.000 0.269 370 S C -0.287 174.275 174.600 -0.063 0.000 1.292 370 S CA -0.641 57.514 58.200 -0.076 0.000 1.010 370 S CB 1.856 65.004 63.200 -0.087 0.000 0.944 370 S HN 1.447 nan 8.310 nan 0.000 0.536 371 L N 0.150 121.328 121.223 -0.074 0.000 2.465 371 L HA 0.849 5.327 4.340 0.230 0.000 0.257 371 L C -1.647 175.186 176.870 -0.061 0.000 0.988 371 L CA -0.861 53.945 54.840 -0.057 0.000 0.827 371 L CB 1.298 43.326 42.059 -0.051 0.000 1.397 371 L HN 0.895 nan 8.230 nan 0.000 0.410 372 A N 4.555 127.348 122.820 -0.046 0.000 2.408 372 A HA 0.759 5.217 4.320 0.230 0.000 0.295 372 A C -1.138 176.426 177.584 -0.034 0.000 1.040 372 A CA -0.345 51.663 52.037 -0.048 0.000 0.707 372 A CB 1.049 20.018 19.000 -0.051 0.000 1.235 372 A HN 0.578 nan 8.150 nan 0.000 0.418 373 I N 2.784 123.336 120.570 -0.029 0.000 2.697 373 I HA 0.181 4.489 4.170 0.230 0.000 0.279 373 I C -0.080 176.022 176.117 -0.025 0.000 1.171 373 I CA -0.209 61.079 61.300 -0.021 0.000 1.135 373 I CB 0.619 38.614 38.000 -0.008 0.000 1.445 373 I HN 0.674 nan 8.210 nan 0.000 0.541 374 C N 3.307 122.589 119.300 -0.030 0.000 2.347 374 C HA 0.323 4.921 4.460 0.230 0.000 0.366 374 C C 1.871 176.842 174.990 -0.031 0.000 1.241 374 C CA -0.055 58.945 59.018 -0.031 0.000 2.360 374 C CB 1.341 29.060 27.740 -0.035 0.000 2.290 374 C HN 0.752 nan 8.230 nan 0.000 0.587 375 N N 0.239 118.920 118.700 -0.031 0.000 2.439 375 N HA 0.107 4.985 4.740 0.230 0.000 0.176 375 N C -0.135 175.359 175.510 -0.028 0.000 1.029 375 N CA 0.617 53.647 53.050 -0.033 0.000 0.886 375 N CB 0.113 38.577 38.487 -0.038 0.000 1.057 375 N HN 0.457 nan 8.380 nan 0.000 0.437 376 V N 3.041 122.939 119.914 -0.028 0.000 2.461 376 V HA 0.338 4.596 4.120 0.230 0.000 0.275 376 V C -2.056 174.013 176.094 -0.042 0.000 1.047 376 V CA -1.480 60.804 62.300 -0.027 0.000 0.955 376 V CB 1.518 33.326 31.823 -0.024 0.000 0.988 376 V HN 0.170 nan 8.190 nan 0.000 0.471 377 P HA 0.258 nan 4.420 nan 0.000 0.277 377 P C 0.371 177.610 177.300 -0.101 0.000 1.271 377 P CA 0.081 63.135 63.100 -0.077 0.000 0.795 377 P CB 0.462 32.109 31.700 -0.090 0.000 1.101 378 G N 0.504 109.243 108.800 -0.101 0.000 2.216 378 G HA2 -0.158 3.939 3.960 0.230 0.000 0.263 378 G HA3 -0.158 3.939 3.960 0.230 0.000 0.263 378 G C -0.199 174.654 174.900 -0.079 0.000 0.837 378 G CA 0.240 45.281 45.100 -0.099 0.000 1.227 378 G HN 0.475 nan 8.290 nan 0.000 0.407 379 S N 0.113 115.777 115.700 -0.059 0.000 2.621 379 S HA 0.650 5.258 4.470 0.230 0.000 0.302 379 S C 1.255 175.829 174.600 -0.043 0.000 1.093 379 S CA -0.068 58.105 58.200 -0.044 0.000 1.017 379 S CB 2.069 65.246 63.200 -0.040 0.000 1.077 379 S HN 0.321 nan 8.310 nan 0.000 0.517 380 S N 0.585 116.263 115.700 -0.037 0.000 2.359 380 S HA -0.086 4.521 4.470 0.230 0.000 0.224 380 S C 1.792 176.363 174.600 -0.048 0.000 1.035 380 S CA 1.265 59.440 58.200 -0.041 0.000 1.018 380 S CB -0.693 62.483 63.200 -0.039 0.000 0.876 380 S HN 0.593 nan 8.310 nan 0.000 0.448 381 L N 0.827 122.020 121.223 -0.051 0.000 2.042 381 L HA -0.121 4.357 4.340 0.230 0.000 0.210 381 L C 2.278 179.114 176.870 -0.057 0.000 1.076 381 L CA 1.036 55.839 54.840 -0.061 0.000 0.749 381 L CB -0.674 41.348 42.059 -0.062 0.000 0.893 381 L HN 0.229 nan 8.230 nan 0.000 0.432 382 V N 0.371 120.255 119.914 -0.051 0.000 2.515 382 V HA -0.226 4.032 4.120 0.230 0.000 0.250 382 V C 2.497 178.563 176.094 -0.047 0.000 1.058 382 V CA 2.058 64.329 62.300 -0.049 0.000 1.064 382 V CB -0.682 31.112 31.823 -0.048 0.000 0.675 382 V HN 0.596 nan 8.190 nan 0.000 0.461 383 R N 0.599 121.071 120.500 -0.046 0.000 2.173 383 R HA 0.085 4.562 4.340 0.230 0.000 0.208 383 R C 1.634 177.911 176.300 -0.040 0.000 1.035 383 R CA 0.895 56.970 56.100 -0.041 0.000 1.004 383 R CB -0.429 29.847 30.300 -0.039 0.000 0.917 383 R HN 0.427 nan 8.270 nan 0.000 0.462 384 E N 1.072 121.244 120.200 -0.045 0.000 2.489 384 E HA 0.121 4.608 4.350 0.230 0.000 0.193 384 E C 0.248 176.817 176.600 -0.052 0.000 1.057 384 E CA -0.057 56.315 56.400 -0.046 0.000 0.866 384 E CB 0.399 30.067 29.700 -0.052 0.000 0.916 384 E HN 0.277 nan 8.360 nan 0.000 0.500 385 S N 0.540 116.207 115.700 -0.054 0.000 2.136 385 S HA -0.006 4.601 4.470 0.230 0.000 0.205 385 S C 0.801 175.374 174.600 -0.045 0.000 1.346 385 S CA 0.214 58.379 58.200 -0.058 0.000 1.084 385 S CB 0.234 63.399 63.200 -0.058 0.000 0.767 385 S HN 0.210 nan 8.310 nan 0.000 0.423 386 D N -1.807 118.569 120.400 -0.039 0.000 1.943 386 D HA 0.254 5.032 4.640 0.230 0.000 0.555 386 D C -0.904 175.380 176.300 -0.026 0.000 0.861 386 D CA 0.054 54.037 54.000 -0.029 0.000 1.048 386 D CB 0.510 41.295 40.800 -0.025 0.000 1.518 386 D HN 0.095 nan 8.370 nan 0.000 0.494 387 L N 0.770 121.975 121.223 -0.031 0.000 2.415 387 L HA 0.830 5.308 4.340 0.230 0.000 0.256 387 L C -1.185 175.666 176.870 -0.031 0.000 1.010 387 L CA -0.720 54.103 54.840 -0.027 0.000 0.826 387 L CB 2.166 44.210 42.059 -0.025 0.000 1.405 387 L HN 0.016 nan 8.230 nan 0.000 0.410 388 A N 1.856 124.660 122.820 -0.027 0.000 2.599 388 A HA 0.793 5.250 4.320 0.230 0.000 0.294 388 A C -2.272 175.298 177.584 -0.023 0.000 1.055 388 A CA -0.344 51.676 52.037 -0.028 0.000 0.683 388 A CB 1.932 20.912 19.000 -0.033 0.000 1.278 388 A HN 0.402 nan 8.150 nan 0.000 0.412 389 L N 1.057 122.267 121.223 -0.022 0.000 2.464 389 L HA 0.758 5.236 4.340 0.230 0.000 0.266 389 L C -0.627 176.229 176.870 -0.023 0.000 0.965 389 L CA -0.114 54.714 54.840 -0.019 0.000 0.833 389 L CB 1.997 44.048 42.059 -0.012 0.000 1.296 389 L HN 0.851 nan 8.230 nan 0.000 0.405 390 M N 0.986 120.571 119.600 -0.025 0.000 2.336 390 M HA 0.366 4.984 4.480 0.230 0.000 0.342 390 M C 1.193 177.475 176.300 -0.031 0.000 1.128 390 M CA -0.155 55.128 55.300 -0.028 0.000 1.016 390 M CB 1.934 34.518 32.600 -0.027 0.000 1.665 390 M HN 0.753 nan 8.290 nan 0.000 0.445 391 T N 0.160 114.693 114.554 -0.035 0.000 2.881 391 T HA -0.065 4.422 4.350 0.230 0.000 0.270 391 T C 0.541 175.212 174.700 -0.048 0.000 1.068 391 T CA 0.947 63.022 62.100 -0.043 0.000 1.131 391 T CB -0.489 68.351 68.868 -0.046 0.000 0.871 391 T HN 0.794 nan 8.240 nan 0.000 0.479 392 N N 0.710 119.383 118.700 -0.045 0.000 2.727 392 N HA -0.191 4.687 4.740 0.230 0.000 0.249 392 N C 0.862 176.321 175.510 -0.086 0.000 1.048 392 N CA 0.719 53.736 53.050 -0.054 0.000 0.714 392 N CB -1.511 36.947 38.487 -0.047 0.000 0.959 392 N HN 0.668 nan 8.380 nan 0.000 0.544 393 A N -0.305 122.464 122.820 -0.086 0.000 1.929 393 A HA 0.429 4.887 4.320 0.230 0.000 0.216 393 A C 1.467 178.953 177.584 -0.164 0.000 1.176 393 A CA 1.904 53.878 52.037 -0.106 0.000 0.628 393 A CB -0.343 18.606 19.000 -0.085 0.000 0.816 393 A HN 1.604 nan 8.150 nan 0.000 0.444 394 G N -2.002 106.687 108.800 -0.185 0.000 2.663 394 G HA2 0.208 4.306 3.960 0.230 0.000 0.686 394 G HA3 0.208 4.306 3.960 0.230 0.000 0.686 394 G C 0.012 174.835 174.900 -0.128 0.000 1.288 394 G CA 0.038 44.956 45.100 -0.302 0.000 0.836 394 G HN 1.495 nan 8.290 nan 0.000 0.584 395 T N -1.727 112.801 114.554 -0.042 0.000 2.897 395 T HA 0.611 5.099 4.350 0.230 0.000 0.294 395 T C 0.116 174.777 174.700 -0.064 0.000 1.004 395 T CA 0.605 62.709 62.100 0.007 0.000 1.106 395 T CB 1.707 70.639 68.868 0.106 0.000 0.949 395 T HN 1.040 nan 8.240 nan 0.000 0.520 396 E N 3.149 123.272 120.200 -0.128 0.000 2.210 396 E HA 0.379 4.867 4.350 0.230 0.000 0.266 396 E C -0.335 176.072 176.600 -0.322 0.000 0.883 396 E CA -0.986 55.309 56.400 -0.175 0.000 0.761 396 E CB 1.187 30.797 29.700 -0.151 0.000 1.156 396 E HN 0.530 nan 8.360 nan 0.000 0.412 397 I N 2.862 123.229 120.570 -0.338 0.000 4.032 397 I HA 0.180 4.488 4.170 0.230 0.000 0.313 397 I C 1.193 177.029 176.117 -0.469 0.000 1.272 397 I CA 0.294 61.269 61.300 -0.541 0.000 1.307 397 I CB -0.182 37.372 38.000 -0.743 0.000 1.155 397 I HN 0.658 nan 8.210 nan 0.000 0.431 398 G N 0.737 109.377 108.800 -0.265 0.000 2.321 398 G HA2 0.234 4.332 3.960 0.230 0.000 0.237 398 G HA3 0.234 4.332 3.960 0.230 0.000 0.237 398 G C 1.104 175.871 174.900 -0.221 0.000 1.282 398 G CA -0.145 44.852 45.100 -0.173 0.000 0.886 398 G HN 0.055 nan 8.290 nan 0.000 0.528 399 V N 2.563 122.376 119.914 -0.168 0.000 2.548 399 V HA -0.007 4.251 4.120 0.230 0.000 0.249 399 V C 2.103 178.124 176.094 -0.122 0.000 1.055 399 V CA 1.845 64.061 62.300 -0.140 0.000 1.065 399 V CB -0.665 31.106 31.823 -0.086 0.000 0.681 399 V HN 0.875 nan 8.190 nan 0.000 0.462 400 A N 0.692 123.434 122.820 -0.130 0.000 2.391 400 A HA 0.499 4.957 4.320 0.230 0.000 0.316 400 A C 0.585 178.083 177.584 -0.143 0.000 1.381 400 A CA -0.207 51.749 52.037 -0.135 0.000 0.998 400 A CB -0.089 18.820 19.000 -0.153 0.000 1.147 400 A HN 0.354 nan 8.150 nan 0.000 0.545 401 S N 1.704 117.328 115.700 -0.125 0.000 2.560 401 S HA 0.307 4.915 4.470 0.230 0.000 0.284 401 S C 1.392 175.922 174.600 -0.117 0.000 1.327 401 S CA 0.320 58.456 58.200 -0.107 0.000 1.055 401 S CB 0.932 64.096 63.200 -0.060 0.000 0.868 401 S HN 1.047 nan 8.310 nan 0.000 0.506 402 T N -0.333 114.165 114.554 -0.094 0.000 3.467 402 T HA 0.117 4.605 4.350 0.230 0.000 0.258 402 T C 1.448 176.142 174.700 -0.010 0.000 0.999 402 T CA -0.157 61.894 62.100 -0.082 0.000 1.148 402 T CB -0.434 68.346 68.868 -0.147 0.000 1.186 402 T HN 0.549 nan 8.240 nan 0.000 0.401 403 K N 1.774 122.141 120.400 -0.055 0.000 2.296 403 K HA 0.344 4.802 4.320 0.230 0.000 0.200 403 K C 2.337 178.921 176.600 -0.026 0.000 1.048 403 K CA 1.049 57.306 56.287 -0.049 0.000 0.966 403 K CB -0.445 32.004 32.500 -0.085 0.000 0.754 403 K HN 0.387 nan 8.250 nan 0.000 0.466 404 A N 1.479 124.288 122.820 -0.019 0.000 1.933 404 A HA -0.115 4.343 4.320 0.230 0.000 0.218 404 A C 1.901 179.511 177.584 0.042 0.000 1.175 404 A CA 1.032 53.065 52.037 -0.007 0.000 0.628 404 A CB -0.734 18.256 19.000 -0.016 0.000 0.814 404 A HN 0.446 nan 8.150 nan 0.000 0.444 405 F N 1.031 120.938 119.950 -0.073 0.000 2.010 405 F HA -0.185 4.476 4.527 0.223 0.000 0.296 405 F C 2.607 178.381 175.800 -0.042 0.000 1.146 405 F CA 2.517 60.482 58.000 -0.059 0.000 1.181 405 F CB -0.946 38.009 39.000 -0.076 0.000 0.965 405 F HN 0.191 nan 8.300 nan 0.000 0.480 406 T N -0.104 114.447 114.554 -0.005 0.000 2.699 406 T HA -0.249 4.239 4.350 0.230 0.000 0.268 406 T C 1.932 176.552 174.700 -0.133 0.000 1.036 406 T CA 2.460 64.492 62.100 -0.114 0.000 1.147 406 T CB -0.781 68.071 68.868 -0.026 0.000 0.862 406 T HN 0.615 nan 8.240 nan 0.000 0.446 407 T N 0.777 115.276 114.554 -0.092 0.000 2.622 407 T HA -0.227 4.260 4.350 0.230 0.000 0.266 407 T C 1.895 176.536 174.700 -0.098 0.000 1.047 407 T CA 1.538 63.587 62.100 -0.085 0.000 1.159 407 T CB -0.773 68.054 68.868 -0.068 0.000 0.863 407 T HN 0.363 nan 8.240 nan 0.000 0.422 408 Q N 0.781 120.518 119.800 -0.105 0.000 2.103 408 Q HA -0.156 4.321 4.340 0.230 0.000 0.213 408 Q C 2.378 178.310 176.000 -0.113 0.000 1.008 408 Q CA 2.211 57.953 55.803 -0.103 0.000 0.879 408 Q CB -0.664 28.003 28.738 -0.119 0.000 0.946 408 Q HN 0.567 nan 8.270 nan 0.000 0.413 409 L N -0.482 120.624 121.223 -0.195 0.000 1.933 409 L HA -0.270 4.208 4.340 0.230 0.000 0.220 409 L C 2.419 179.247 176.870 -0.070 0.000 1.078 409 L CA 1.871 56.663 54.840 -0.079 0.000 0.773 409 L CB -1.228 40.760 42.059 -0.118 0.000 0.890 409 L HN 0.334 nan 8.230 nan 0.000 0.434 410 T N -0.237 114.254 114.554 -0.106 0.000 2.701 410 T HA -0.269 4.219 4.350 0.230 0.000 0.265 410 T C 1.810 176.440 174.700 -0.116 0.000 1.032 410 T CA 1.891 63.917 62.100 -0.123 0.000 1.158 410 T CB -0.597 68.216 68.868 -0.092 0.000 0.854 410 T HN 0.109 nan 8.240 nan 0.000 0.463 411 V N 1.128 120.995 119.914 -0.079 0.000 2.229 411 V HA -0.117 4.141 4.120 0.230 0.000 0.243 411 V C 2.513 178.584 176.094 -0.039 0.000 1.042 411 V CA 1.672 63.942 62.300 -0.050 0.000 1.000 411 V CB -0.828 30.978 31.823 -0.030 0.000 0.637 411 V HN 0.407 nan 8.190 nan 0.000 0.446 412 L N -0.694 120.525 121.223 -0.006 0.000 1.991 412 L HA -0.292 4.185 4.340 0.230 0.000 0.221 412 L C 2.521 179.334 176.870 -0.094 0.000 1.079 412 L CA 1.766 56.636 54.840 0.050 0.000 0.778 412 L CB -0.857 41.256 42.059 0.090 0.000 0.893 412 L HN 0.315 nan 8.230 nan 0.000 0.437 413 L N -0.865 120.202 121.223 -0.260 0.000 2.051 413 L HA -0.303 4.174 4.340 0.230 0.000 0.214 413 L C 2.519 179.197 176.870 -0.320 0.000 1.076 413 L CA 1.940 56.443 54.840 -0.561 0.000 0.758 413 L CB -0.312 41.291 42.059 -0.760 0.000 0.890 413 L HN 0.213 nan 8.230 nan 0.000 0.433 414 M N -2.228 117.266 119.600 -0.177 0.000 2.175 414 M HA -0.175 4.443 4.480 0.230 0.000 0.264 414 M C 1.955 178.235 176.300 -0.033 0.000 1.063 414 M CA 1.259 56.500 55.300 -0.098 0.000 1.119 414 M CB -0.193 32.369 32.600 -0.063 0.000 1.377 414 M HN 0.352 nan 8.290 nan 0.000 0.415 415 L N -0.241 120.997 121.223 0.025 0.000 2.191 415 L HA -0.103 4.374 4.340 0.230 0.000 0.212 415 L C 1.930 178.912 176.870 0.185 0.000 1.103 415 L CA 1.447 56.357 54.840 0.116 0.000 0.769 415 L CB -0.511 41.673 42.059 0.209 0.000 0.908 415 L HN 0.042 nan 8.230 nan 0.000 0.438 416 V N -0.177 119.820 119.914 0.138 0.000 2.283 416 V HA -0.212 4.046 4.120 0.230 0.000 0.243 416 V C 2.760 178.890 176.094 0.060 0.000 1.039 416 V CA 1.537 63.934 62.300 0.161 0.000 1.016 416 V CB -1.153 30.585 31.823 -0.140 0.000 0.650 416 V HN 0.563 nan 8.190 nan 0.000 0.449 417 A N 0.095 122.894 122.820 -0.035 0.000 1.940 417 A HA -0.270 4.188 4.320 0.230 0.000 0.219 417 A C 2.191 179.775 177.584 -0.000 0.000 1.176 417 A CA 2.321 54.336 52.037 -0.037 0.000 0.631 417 A CB -0.500 18.460 19.000 -0.067 0.000 0.814 417 A HN 0.452 nan 8.150 nan 0.000 0.446 418 K N 0.499 120.910 120.400 0.018 0.000 1.985 418 K HA -0.030 4.428 4.320 0.230 0.000 0.210 418 K C 1.766 178.382 176.600 0.027 0.000 1.047 418 K CA 1.712 58.011 56.287 0.020 0.000 0.932 418 K CB -0.957 31.557 32.500 0.023 0.000 0.716 418 K HN 0.433 nan 8.250 nan 0.000 0.439 419 L N 1.038 122.293 121.223 0.053 0.000 2.043 419 L HA -0.231 4.247 4.340 0.230 0.000 0.212 419 L C 2.620 179.515 176.870 0.042 0.000 1.075 419 L CA 1.791 56.660 54.840 0.049 0.000 0.752 419 L CB -0.905 41.201 42.059 0.077 0.000 0.891 419 L HN 0.433 nan 8.230 nan 0.000 0.432 420 S N 0.506 116.235 115.700 0.048 0.000 2.378 420 S HA -0.337 4.271 4.470 0.230 0.000 0.221 420 S C 2.136 176.735 174.600 -0.001 0.000 1.037 420 S CA 2.147 60.361 58.200 0.023 0.000 1.069 420 S CB -0.369 62.831 63.200 -0.001 0.000 1.006 420 S HN 0.398 nan 8.310 nan 0.000 0.423 421 K N 0.565 120.957 120.400 -0.014 0.000 2.044 421 K HA -0.111 4.347 4.320 0.230 0.000 0.210 421 K C 2.383 178.978 176.600 -0.010 0.000 1.049 421 K CA 1.764 58.037 56.287 -0.022 0.000 0.927 421 K CB -0.638 31.849 32.500 -0.021 0.000 0.713 421 K HN 0.551 nan 8.250 nan 0.000 0.443 422 L N 0.835 122.057 121.223 -0.001 0.000 2.270 422 L HA -0.169 4.309 4.340 0.230 0.000 0.217 422 L C 0.876 177.746 176.870 -0.000 0.000 1.107 422 L CA 1.469 56.309 54.840 0.001 0.000 0.772 422 L CB -0.081 41.981 42.059 0.004 0.000 0.902 422 L HN 0.209 nan 8.230 nan 0.000 0.439 423 K N -0.470 119.930 120.400 0.001 0.000 3.129 423 K HA 0.165 4.623 4.320 0.230 0.000 0.224 423 K C 0.986 177.584 176.600 -0.004 0.000 1.249 423 K CA 0.304 56.592 56.287 0.002 0.000 1.177 423 K CB 0.113 32.619 32.500 0.010 0.000 1.393 423 K HN 0.261 nan 8.250 nan 0.000 0.459 424 G N 1.415 110.209 108.800 -0.009 0.000 2.424 424 G HA2 -0.308 3.789 3.960 0.230 0.000 0.323 424 G HA3 -0.308 3.789 3.960 0.230 0.000 0.323 424 G C 0.601 175.489 174.900 -0.020 0.000 0.949 424 G CA 0.725 45.817 45.100 -0.015 0.000 0.769 424 G HN 0.362 nan 8.290 nan 0.000 0.512 425 L N -0.958 120.253 121.223 -0.021 0.000 2.348 425 L HA 0.162 4.639 4.340 0.230 0.000 0.200 425 L C 1.130 177.973 176.870 -0.045 0.000 1.154 425 L CA -0.301 54.525 54.840 -0.024 0.000 0.856 425 L CB -0.081 41.967 42.059 -0.018 0.000 1.297 425 L HN 0.066 nan 8.230 nan 0.000 0.550 426 D N -0.248 120.120 120.400 -0.053 0.000 2.401 426 D HA 0.096 4.874 4.640 0.230 0.000 0.254 426 D C 0.578 176.795 176.300 -0.139 0.000 1.192 426 D CA 0.262 54.215 54.000 -0.078 0.000 0.885 426 D CB 1.702 42.463 40.800 -0.065 0.000 1.147 426 D HN 0.540 nan 8.370 nan 0.000 0.478 427 A N 3.240 125.951 122.820 -0.181 0.000 2.070 427 A HA -0.134 4.324 4.320 0.230 0.000 0.220 427 A C 2.150 179.382 177.584 -0.588 0.000 1.159 427 A CA 0.994 52.829 52.037 -0.338 0.000 0.656 427 A CB -0.109 18.720 19.000 -0.286 0.000 0.800 427 A HN 0.520 nan 8.150 nan 0.000 0.453 428 S N -0.858 114.639 115.700 -0.337 0.000 2.547 428 S HA 0.039 4.647 4.470 0.230 0.000 0.235 428 S C 1.567 176.054 174.600 -0.189 0.000 0.980 428 S CA 0.605 58.654 58.200 -0.251 0.000 0.941 428 S CB -0.531 62.613 63.200 -0.093 0.000 0.763 428 S HN 0.570 nan 8.310 nan 0.000 0.532 429 I N 0.502 120.965 120.570 -0.179 0.000 2.339 429 I HA -0.078 4.230 4.170 0.230 0.000 0.245 429 I C 2.475 178.517 176.117 -0.125 0.000 1.096 429 I CA 0.934 62.165 61.300 -0.115 0.000 1.408 429 I CB -0.249 37.703 38.000 -0.080 0.000 1.092 429 I HN 0.322 nan 8.210 nan 0.000 0.423 430 E N 0.790 120.902 120.200 -0.147 0.000 2.033 430 E HA -0.292 4.196 4.350 0.230 0.000 0.199 430 E C 2.058 178.635 176.600 -0.038 0.000 1.011 430 E CA 1.902 58.247 56.400 -0.092 0.000 0.815 430 E CB -0.161 29.494 29.700 -0.076 0.000 0.755 430 E HN 0.529 nan 8.360 nan 0.000 0.451 431 H N 0.185 119.170 119.070 -0.142 0.000 2.255 431 H HA -0.191 4.503 4.556 0.229 0.000 0.290 431 H C 2.077 177.160 175.328 -0.408 0.000 1.087 431 H CA 1.215 57.103 56.048 -0.267 0.000 1.213 431 H CB -0.178 29.425 29.762 -0.265 0.000 1.349 431 H HN 0.293 nan 8.280 nan 0.000 0.487 432 D N 0.672 120.962 120.400 -0.184 0.000 2.116 432 D HA -0.166 4.611 4.640 0.230 0.000 0.193 432 D C 2.307 178.537 176.300 -0.117 0.000 0.998 432 D CA 1.314 55.208 54.000 -0.177 0.000 0.836 432 D CB -0.277 40.464 40.800 -0.099 0.000 0.951 432 D HN 0.413 nan 8.370 nan 0.000 0.449 433 I N 0.615 121.113 120.570 -0.119 0.000 2.099 433 I HA -0.243 4.065 4.170 0.230 0.000 0.239 433 I C 2.621 178.685 176.117 -0.088 0.000 1.066 433 I CA 0.739 61.949 61.300 -0.149 0.000 1.324 433 I CB -1.043 36.839 38.000 -0.197 0.000 1.037 433 I HN -0.093 nan 8.210 nan 0.000 0.401 434 V N 1.282 121.173 119.914 -0.039 0.000 2.222 434 V HA -0.389 3.869 4.120 0.230 0.000 0.252 434 V C 2.506 178.672 176.094 0.121 0.000 1.060 434 V CA 2.507 64.829 62.300 0.038 0.000 1.027 434 V CB -1.138 30.748 31.823 0.105 0.000 0.644 434 V HN 0.441 nan 8.190 nan 0.000 0.448 435 H N -0.647 118.414 119.070 -0.015 0.000 2.362 435 H HA -0.216 4.478 4.556 0.229 0.000 0.294 435 H C 2.207 177.520 175.328 -0.024 0.000 1.113 435 H CA 1.095 57.134 56.048 -0.014 0.000 1.253 435 H CB -0.434 29.327 29.762 -0.001 0.000 1.363 435 H HN 0.564 nan 8.280 nan 0.000 0.494 436 G N 1.012 109.864 108.800 0.086 0.000 2.575 436 G HA2 -0.222 3.875 3.960 0.230 0.000 0.215 436 G HA3 -0.222 3.875 3.960 0.230 0.000 0.215 436 G C 1.663 176.565 174.900 0.003 0.000 1.262 436 G CA 0.818 45.930 45.100 0.021 0.000 0.807 436 G HN 0.192 nan 8.290 nan 0.000 0.567 437 L N 0.157 121.358 121.223 -0.036 0.000 2.012 437 L HA -0.275 4.203 4.340 0.230 0.000 0.236 437 L C 2.696 179.556 176.870 -0.016 0.000 1.099 437 L CA 1.994 56.807 54.840 -0.046 0.000 0.821 437 L CB -0.600 41.420 42.059 -0.064 0.000 0.918 437 L HN 0.330 nan 8.230 nan 0.000 0.445 438 Q N -0.500 119.300 119.800 0.000 0.000 2.430 438 Q HA -0.056 4.422 4.340 0.230 0.000 0.194 438 Q C 0.335 176.330 176.000 -0.009 0.000 0.895 438 Q CA 0.548 56.349 55.803 -0.003 0.000 1.034 438 Q CB -0.026 28.717 28.738 0.009 0.000 1.061 438 Q HN 0.537 nan 8.270 nan 0.000 0.518 439 A N -0.871 121.949 122.820 -0.000 0.000 2.418 439 A HA 0.011 4.469 4.320 0.230 0.000 0.204 439 A C 0.508 178.106 177.584 0.023 0.000 1.744 439 A CA -0.293 51.747 52.037 0.006 0.000 1.159 439 A CB -0.219 18.786 19.000 0.007 0.000 1.020 439 A HN 0.386 nan 8.150 nan 0.000 0.451 440 L N 1.088 122.321 121.223 0.017 0.000 1.988 440 L HA 0.141 4.619 4.340 0.230 0.000 0.207 440 L C -0.781 176.099 176.870 0.016 0.000 1.071 440 L CA 2.614 57.473 54.840 0.030 0.000 0.744 440 L CB -1.335 40.728 42.059 0.008 0.000 0.893 440 L HN 0.124 nan 8.230 nan 0.000 0.433 441 P HA -0.221 nan 4.420 nan 0.000 0.214 441 P C 1.827 179.121 177.300 -0.009 0.000 1.172 441 P CA 2.712 65.802 63.100 -0.016 0.000 0.925 441 P CB -0.239 31.451 31.700 -0.016 0.000 0.793 442 S N -1.534 114.167 115.700 0.002 0.000 2.493 442 S HA -0.161 4.447 4.470 0.230 0.000 0.243 442 S C 1.875 176.486 174.600 0.018 0.000 0.991 442 S CA 1.157 59.363 58.200 0.009 0.000 0.957 442 S CB -0.682 62.527 63.200 0.015 0.000 0.756 442 S HN 0.147 nan 8.310 nan 0.000 0.521 443 R N 0.145 120.661 120.500 0.027 0.000 2.142 443 R HA 0.415 4.893 4.340 0.230 0.000 0.204 443 R C 2.093 178.368 176.300 -0.042 0.000 1.059 443 R CA 0.305 56.451 56.100 0.077 0.000 1.055 443 R CB -0.070 30.341 30.300 0.186 0.000 0.976 443 R HN 0.350 nan 8.270 nan 0.000 0.483 444 I N 1.296 121.807 120.570 -0.100 0.000 2.454 444 I HA -0.240 4.068 4.170 0.230 0.000 0.254 444 I C 1.556 177.566 176.117 -0.177 0.000 1.156 444 I CA 1.340 62.502 61.300 -0.231 0.000 1.433 444 I CB -0.258 37.644 38.000 -0.162 0.000 1.082 444 I HN 0.302 nan 8.210 nan 0.000 0.432 445 E N 0.665 120.815 120.200 -0.084 0.000 2.012 445 E HA -0.322 4.166 4.350 0.230 0.000 0.197 445 E C 2.046 178.617 176.600 -0.049 0.000 1.007 445 E CA 1.368 57.744 56.400 -0.040 0.000 0.816 445 E CB -0.254 29.443 29.700 -0.005 0.000 0.762 445 E HN 0.452 nan 8.360 nan 0.000 0.451 446 Q N 0.428 120.207 119.800 -0.035 0.000 2.065 446 Q HA -0.317 4.160 4.340 0.230 0.000 0.213 446 Q C 2.235 178.182 176.000 -0.088 0.000 1.012 446 Q CA 2.737 58.528 55.803 -0.020 0.000 0.876 446 Q CB -0.207 28.556 28.738 0.042 0.000 0.954 446 Q HN 0.197 nan 8.270 nan 0.000 0.413 447 M N 0.095 119.545 119.600 -0.250 0.000 2.065 447 M HA -0.168 4.450 4.480 0.230 0.000 0.259 447 M C 1.796 177.956 176.300 -0.233 0.000 1.069 447 M CA 1.745 56.818 55.300 -0.378 0.000 1.110 447 M CB -0.522 31.578 32.600 -0.833 0.000 1.328 447 M HN 0.370 nan 8.290 nan 0.000 0.405 448 L N 0.224 121.317 121.223 -0.217 0.000 2.089 448 L HA -0.217 4.261 4.340 0.230 0.000 0.213 448 L C 1.984 178.850 176.870 -0.006 0.000 1.079 448 L CA 1.514 56.257 54.840 -0.162 0.000 0.758 448 L CB -1.371 40.614 42.059 -0.123 0.000 0.891 448 L HN 0.591 nan 8.230 nan 0.000 0.433 449 S N -0.720 114.989 115.700 0.014 0.000 3.077 449 S HA -0.063 4.545 4.470 0.230 0.000 0.244 449 S C 1.125 175.746 174.600 0.035 0.000 1.013 449 S CA 0.292 58.522 58.200 0.050 0.000 1.121 449 S CB -0.200 63.026 63.200 0.042 0.000 0.847 449 S HN 0.465 nan 8.310 nan 0.000 0.514 450 Q N 0.095 119.906 119.800 0.019 0.000 2.140 450 Q HA 0.084 4.562 4.340 0.230 0.000 0.227 450 Q C 1.099 177.115 176.000 0.027 0.000 0.798 450 Q CA -0.004 55.812 55.803 0.021 0.000 0.987 450 Q CB -0.048 28.693 28.738 0.005 0.000 1.161 450 Q HN 0.655 nan 8.270 nan 0.000 0.480 451 D N 2.127 122.560 120.400 0.056 0.000 2.303 451 D HA -0.265 4.513 4.640 0.230 0.000 0.190 451 D C 1.291 177.584 176.300 -0.011 0.000 1.011 451 D CA 1.611 55.666 54.000 0.093 0.000 0.860 451 D CB 0.538 41.492 40.800 0.256 0.000 0.961 451 D HN 0.005 nan 8.370 nan 0.000 0.453 452 K N 0.557 120.961 120.400 0.007 0.000 2.034 452 K HA -0.210 4.248 4.320 0.230 0.000 0.214 452 K C 2.420 178.985 176.600 -0.058 0.000 1.051 452 K CA 1.181 57.449 56.287 -0.032 0.000 0.931 452 K CB -0.744 31.759 32.500 0.006 0.000 0.715 452 K HN 0.334 nan 8.250 nan 0.000 0.446 453 R N 0.929 121.421 120.500 -0.014 0.000 2.082 453 R HA -0.078 4.400 4.340 0.230 0.000 0.234 453 R C 2.471 178.769 176.300 -0.003 0.000 1.136 453 R CA 1.594 57.698 56.100 0.006 0.000 0.935 453 R CB -0.325 30.002 30.300 0.045 0.000 0.842 453 R HN 0.125 nan 8.270 nan 0.000 0.430 454 I N 0.826 121.404 120.570 0.014 0.000 2.248 454 I HA -0.290 4.018 4.170 0.230 0.000 0.248 454 I C 2.537 178.581 176.117 -0.121 0.000 1.107 454 I CA 1.555 62.872 61.300 0.028 0.000 1.373 454 I CB -0.739 37.292 38.000 0.051 0.000 1.055 454 I HN 0.484 nan 8.210 nan 0.000 0.418 455 E N 1.388 121.384 120.200 -0.339 0.000 2.110 455 E HA -0.237 4.251 4.350 0.230 0.000 0.193 455 E C 2.297 178.769 176.600 -0.214 0.000 0.988 455 E CA 1.398 57.445 56.400 -0.588 0.000 0.804 455 E CB 0.058 29.346 29.700 -0.688 0.000 0.745 455 E HN 0.498 nan 8.360 nan 0.000 0.458 456 A N 1.541 124.286 122.820 -0.125 0.000 1.851 456 A HA -0.213 4.245 4.320 0.230 0.000 0.216 456 A C 2.108 179.669 177.584 -0.037 0.000 1.195 456 A CA 1.364 53.366 52.037 -0.058 0.000 0.622 456 A CB -0.780 18.201 19.000 -0.033 0.000 0.831 456 A HN 0.261 nan 8.150 nan 0.000 0.444 457 L N -0.401 120.808 121.223 -0.024 0.000 1.976 457 L HA -0.310 4.167 4.340 0.230 0.000 0.223 457 L C 3.066 179.944 176.870 0.014 0.000 1.081 457 L CA 2.445 57.270 54.840 -0.026 0.000 0.784 457 L CB -1.943 40.122 42.059 0.010 0.000 0.896 457 L HN 0.496 nan 8.230 nan 0.000 0.438 458 A N -0.923 121.916 122.820 0.032 0.000 2.054 458 A HA -0.310 4.147 4.320 0.230 0.000 0.223 458 A C 2.295 179.949 177.584 0.117 0.000 1.169 458 A CA 2.020 54.106 52.037 0.082 0.000 0.655 458 A CB -0.714 18.299 19.000 0.021 0.000 0.812 458 A HN 0.585 nan 8.150 nan 0.000 0.462 459 E N -0.161 120.065 120.200 0.044 0.000 2.114 459 E HA -0.249 4.239 4.350 0.230 0.000 0.199 459 E C 0.789 177.414 176.600 0.041 0.000 1.008 459 E CA 1.413 57.833 56.400 0.033 0.000 0.810 459 E CB -0.161 29.541 29.700 0.005 0.000 0.739 459 E HN 0.597 nan 8.360 nan 0.000 0.456 460 D N -0.794 119.604 120.400 -0.002 0.000 2.403 460 D HA -0.129 4.649 4.640 0.230 0.000 0.227 460 D C 0.403 176.582 176.300 -0.202 0.000 0.995 460 D CA 0.690 54.617 54.000 -0.122 0.000 0.928 460 D CB -0.101 40.566 40.800 -0.223 0.000 0.887 460 D HN 0.262 nan 8.370 nan 0.000 0.529 461 F N -0.505 119.403 119.950 -0.070 0.000 2.653 461 F HA 0.152 4.816 4.527 0.229 0.000 0.304 461 F C 2.193 177.995 175.800 0.002 0.000 1.092 461 F CA -0.298 57.681 58.000 -0.035 0.000 1.279 461 F CB 0.250 39.207 39.000 -0.072 0.000 1.044 461 F HN -0.198 nan 8.300 nan 0.000 0.564 462 S N 1.183 116.968 115.700 0.142 0.000 2.369 462 S HA -0.248 4.359 4.470 0.230 0.000 0.225 462 S C 2.070 176.736 174.600 0.111 0.000 1.043 462 S CA 2.490 60.747 58.200 0.095 0.000 1.074 462 S CB -0.308 62.931 63.200 0.064 0.000 0.962 462 S HN 0.554 nan 8.310 nan 0.000 0.433 463 D N 0.638 121.115 120.400 0.128 0.000 2.323 463 D HA 0.005 4.783 4.640 0.230 0.000 0.209 463 D C 0.417 176.911 176.300 0.323 0.000 0.973 463 D CA 0.371 54.485 54.000 0.190 0.000 0.874 463 D CB -0.291 40.580 40.800 0.119 0.000 0.930 463 D HN 0.326 nan 8.370 nan 0.000 0.521 464 K N 0.358 120.927 120.400 0.282 0.000 2.138 464 K HA 0.200 4.657 4.320 0.230 0.000 0.251 464 K C -0.173 176.749 176.600 0.537 0.000 1.015 464 K CA -0.235 56.282 56.287 0.382 0.000 0.917 464 K CB 0.479 33.142 32.500 0.271 0.000 1.021 464 K HN 0.158 nan 8.250 nan 0.000 0.485 465 H N -0.515 118.604 119.070 0.081 0.000 3.233 465 H HA 0.272 4.965 4.556 0.228 0.000 0.252 465 H C -0.705 174.465 175.328 -0.263 0.000 1.175 465 H CA -0.289 55.718 56.048 -0.069 0.000 1.018 465 H CB 0.157 29.804 29.762 -0.191 0.000 2.006 465 H HN 0.442 nan 8.280 nan 0.000 0.714 466 H N 0.039 119.299 119.070 0.317 0.000 3.012 466 H HA 0.810 5.502 4.556 0.227 0.000 0.367 466 H C -0.876 174.605 175.328 0.255 0.000 1.211 466 H CA -0.655 55.549 56.048 0.260 0.000 1.139 466 H CB 2.462 32.327 29.762 0.172 0.000 1.838 466 H HN 0.218 nan 8.280 nan 0.000 0.550 467 A N 1.883 124.930 122.820 0.378 0.000 2.566 467 A HA 0.525 4.983 4.320 0.230 0.000 0.297 467 A C -2.006 175.713 177.584 0.226 0.000 1.059 467 A CA -0.495 51.708 52.037 0.277 0.000 0.691 467 A CB 1.743 20.897 19.000 0.257 0.000 1.282 467 A HN 0.279 nan 8.150 nan 0.000 0.401 468 L N 1.275 122.565 121.223 0.112 0.000 2.365 468 L HA 0.792 5.269 4.340 0.230 0.000 0.273 468 L C -1.297 175.614 176.870 0.069 0.000 1.000 468 L CA -0.291 54.667 54.840 0.196 0.000 0.819 468 L CB 1.283 43.481 42.059 0.232 0.000 1.284 468 L HN 0.619 nan 8.230 nan 0.000 0.418 469 F N 4.306 124.373 119.950 0.195 0.000 2.493 469 F HA 0.622 5.286 4.527 0.229 0.000 0.329 469 F C -0.411 175.506 175.800 0.195 0.000 1.126 469 F CA -0.499 57.607 58.000 0.176 0.000 0.937 469 F CB 1.508 40.579 39.000 0.118 0.000 1.146 469 F HN 0.088 nan 8.300 nan 0.000 0.442 470 L N 3.002 124.431 121.223 0.344 0.000 2.386 470 L HA 0.927 5.405 4.340 0.230 0.000 0.271 470 L C -0.091 176.924 176.870 0.241 0.000 0.993 470 L CA -0.689 54.314 54.840 0.273 0.000 0.819 470 L CB 2.076 44.255 42.059 0.199 0.000 1.294 470 L HN 0.773 nan 8.230 nan 0.000 0.414 471 G N 1.867 110.798 108.800 0.218 0.000 2.646 471 G HA2 0.569 4.667 3.960 0.230 0.000 0.291 471 G HA3 0.569 4.667 3.960 0.230 0.000 0.291 471 G C -2.120 172.855 174.900 0.125 0.000 1.445 471 G CA -0.653 44.542 45.100 0.159 0.000 0.814 471 G HN 0.494 nan 8.290 nan 0.000 0.495 472 R N 0.356 120.891 120.500 0.058 0.000 2.502 472 R HA 0.624 5.102 4.340 0.230 0.000 0.298 472 R C 0.402 176.674 176.300 -0.047 0.000 1.018 472 R CA 0.530 56.644 56.100 0.023 0.000 0.899 472 R CB 1.230 31.544 30.300 0.023 0.000 1.181 472 R HN 1.992 nan 8.270 nan 0.000 0.444 473 G N 3.447 112.188 108.800 -0.098 0.000 2.348 473 G HA2 -0.237 3.860 3.960 0.230 0.000 0.199 473 G HA3 -0.237 3.860 3.960 0.230 0.000 0.199 473 G C -0.616 173.669 174.900 -1.026 0.000 1.235 473 G CA 0.055 44.976 45.100 -0.298 0.000 1.264 473 G HN 0.650 nan 8.290 nan 0.000 0.543 474 D N 0.616 120.480 120.400 -0.895 0.000 2.325 474 D HA 0.185 4.963 4.640 0.230 0.000 0.234 474 D C 1.326 177.264 176.300 -0.603 0.000 1.122 474 D CA 0.720 54.052 54.000 -1.113 0.000 0.850 474 D CB 0.248 40.616 40.800 -0.720 0.000 0.921 474 D HN 0.552 nan 8.370 nan 0.000 0.513 475 Q N -0.851 118.710 119.800 -0.399 0.000 2.159 475 Q HA 0.024 4.502 4.340 0.230 0.000 0.217 475 Q C 0.494 176.469 176.000 -0.041 0.000 0.818 475 Q CA -0.435 55.256 55.803 -0.187 0.000 1.008 475 Q CB 0.127 28.785 28.738 -0.132 0.000 1.148 475 Q HN 0.284 nan 8.270 nan 0.000 0.491 476 Y N 3.435 123.615 120.300 -0.199 0.000 2.070 476 Y HA -0.104 4.519 4.550 0.121 0.000 0.280 476 Y C -0.991 174.895 175.900 -0.022 0.000 1.148 476 Y CA 1.354 59.422 58.100 -0.054 0.000 1.125 476 Y CB -1.346 37.118 38.460 0.007 0.000 0.975 476 Y HN 0.025 nan 8.280 nan 0.000 0.492 477 P HA -0.145 nan 4.420 nan 0.000 0.217 477 P C 1.963 179.166 177.300 -0.162 0.000 1.151 477 P CA 1.620 64.493 63.100 -0.378 0.000 0.828 477 P CB -0.084 31.444 31.700 -0.285 0.000 0.788 478 I N 0.300 120.820 120.570 -0.083 0.000 2.194 478 I HA -0.223 4.085 4.170 0.230 0.000 0.246 478 I C 2.254 178.344 176.117 -0.046 0.000 1.093 478 I CA 1.428 62.722 61.300 -0.010 0.000 1.355 478 I CB -2.002 36.022 38.000 0.040 0.000 1.046 478 I HN -0.073 nan 8.210 nan 0.000 0.413 479 A N 0.305 123.132 122.820 0.011 0.000 1.968 479 A HA -0.102 4.356 4.320 0.230 0.000 0.217 479 A C 2.424 179.966 177.584 -0.070 0.000 1.169 479 A CA 0.817 52.891 52.037 0.061 0.000 0.638 479 A CB -0.687 18.452 19.000 0.231 0.000 0.812 479 A HN 0.375 nan 8.150 nan 0.000 0.446 480 L N -0.637 120.522 121.223 -0.106 0.000 1.997 480 L HA -0.256 4.221 4.340 0.230 0.000 0.216 480 L C 2.840 179.550 176.870 -0.267 0.000 1.074 480 L CA 1.872 56.608 54.840 -0.172 0.000 0.763 480 L CB -0.484 41.437 42.059 -0.230 0.000 0.890 480 L HN 0.409 nan 8.230 nan 0.000 0.434 481 E N 0.349 120.368 120.200 -0.302 0.000 2.005 481 E HA -0.192 4.296 4.350 0.230 0.000 0.198 481 E C 2.018 178.322 176.600 -0.494 0.000 1.010 481 E CA 1.564 57.702 56.400 -0.437 0.000 0.825 481 E CB -0.654 28.678 29.700 -0.615 0.000 0.769 481 E HN 0.443 nan 8.360 nan 0.000 0.456 482 G N 0.256 108.742 108.800 -0.523 0.000 2.564 482 G HA2 -0.169 3.929 3.960 0.230 0.000 0.217 482 G HA3 -0.169 3.929 3.960 0.230 0.000 0.217 482 G C 1.472 175.685 174.900 -1.144 0.000 1.120 482 G CA 1.285 45.989 45.100 -0.659 0.000 0.752 482 G HN 0.397 nan 8.290 nan 0.000 0.558 483 A N 0.353 122.534 122.820 -1.066 0.000 1.850 483 A HA 0.250 4.708 4.320 0.230 0.000 0.212 483 A C 2.228 179.568 177.584 -0.406 0.000 1.208 483 A CA 1.192 52.699 52.037 -0.882 0.000 0.609 483 A CB -0.584 18.151 19.000 -0.443 0.000 0.860 483 A HN 0.340 nan 8.150 nan 0.000 0.448 484 L N 0.230 121.261 121.223 -0.321 0.000 2.034 484 L HA -0.262 4.216 4.340 0.230 0.000 0.217 484 L C 2.117 178.847 176.870 -0.234 0.000 1.077 484 L CA 2.151 56.855 54.840 -0.227 0.000 0.769 484 L CB -0.727 41.198 42.059 -0.225 0.000 0.890 484 L HN 0.266 nan 8.230 nan 0.000 0.435 485 K N -0.693 119.530 120.400 -0.295 0.000 1.981 485 K HA -0.228 4.230 4.320 0.230 0.000 0.227 485 K C 1.948 178.415 176.600 -0.221 0.000 1.030 485 K CA 1.626 57.757 56.287 -0.259 0.000 1.042 485 K CB -1.498 30.833 32.500 -0.281 0.000 0.749 485 K HN 0.292 nan 8.250 nan 0.000 0.445 486 L N 2.042 123.143 121.223 -0.204 0.000 2.077 486 L HA -0.347 4.131 4.340 0.230 0.000 0.231 486 L C 2.533 179.330 176.870 -0.121 0.000 1.100 486 L CA 2.407 57.169 54.840 -0.129 0.000 0.819 486 L CB -0.535 41.527 42.059 0.005 0.000 0.913 486 L HN 0.397 nan 8.230 nan 0.000 0.446 487 K N -0.992 119.356 120.400 -0.087 0.000 2.077 487 K HA -0.315 4.143 4.320 0.230 0.000 0.213 487 K C 2.154 178.671 176.600 -0.137 0.000 1.051 487 K CA 2.382 58.631 56.287 -0.064 0.000 0.929 487 K CB -0.257 32.215 32.500 -0.047 0.000 0.715 487 K HN 0.717 nan 8.250 nan 0.000 0.451 488 E N 0.477 120.567 120.200 -0.184 0.000 2.060 488 E HA -0.102 4.386 4.350 0.230 0.000 0.189 488 E C 2.005 178.362 176.600 -0.405 0.000 0.974 488 E CA 0.962 57.226 56.400 -0.226 0.000 0.808 488 E CB -0.077 29.525 29.700 -0.163 0.000 0.768 488 E HN 0.550 nan 8.360 nan 0.000 0.453 489 I N -0.886 119.474 120.570 -0.350 0.000 3.728 489 I HA 0.149 4.456 4.170 0.230 0.000 0.307 489 I C 1.512 177.344 176.117 -0.475 0.000 1.276 489 I CA 0.803 61.868 61.300 -0.392 0.000 1.285 489 I CB 0.365 38.220 38.000 -0.243 0.000 1.038 489 I HN 0.040 nan 8.210 nan 0.000 0.445 490 S N -1.499 113.934 115.700 -0.444 0.000 2.666 490 S HA 0.178 4.786 4.470 0.230 0.000 0.239 490 S C 0.764 175.245 174.600 -0.198 0.000 1.031 490 S CA -0.230 57.778 58.200 -0.320 0.000 1.015 490 S CB -0.232 62.872 63.200 -0.160 0.000 0.981 490 S HN 0.522 nan 8.310 nan 0.000 0.547 491 Y N 0.361 120.625 120.300 -0.060 0.000 4.535 491 Y HA -0.267 4.420 4.550 0.229 0.000 0.301 491 Y C 0.726 176.590 175.900 -0.060 0.000 1.046 491 Y CA 0.168 58.229 58.100 -0.064 0.000 1.970 491 Y CB -2.307 36.112 38.460 -0.068 0.000 1.093 491 Y HN 0.397 nan 8.280 nan 0.000 0.460 492 I N 2.385 122.994 120.570 0.065 0.000 3.075 492 I HA -0.223 4.085 4.170 0.230 0.000 0.320 492 I C 1.351 177.551 176.117 0.138 0.000 1.211 492 I CA 0.977 62.326 61.300 0.082 0.000 1.463 492 I CB 0.113 38.164 38.000 0.085 0.000 1.308 492 I HN 0.221 nan 8.210 nan 0.000 0.553 493 H N 7.022 126.141 119.070 0.081 0.000 3.092 493 H HA 0.398 5.088 4.556 0.223 0.000 0.263 493 H C -0.200 175.248 175.328 0.200 0.000 1.611 493 H CA -0.454 55.672 56.048 0.129 0.000 1.457 493 H CB -0.048 29.803 29.762 0.150 0.000 1.731 493 H HN 0.600 nan 8.280 nan 0.000 0.532 494 A N 3.905 126.959 122.820 0.389 0.000 2.304 494 A HA 0.495 4.953 4.320 0.230 0.000 0.301 494 A C -0.089 177.711 177.584 0.360 0.000 1.132 494 A CA -0.631 51.649 52.037 0.405 0.000 0.819 494 A CB 0.927 20.206 19.000 0.465 0.000 1.094 494 A HN 0.758 nan 8.150 nan 0.000 0.492 495 E N 0.489 120.885 120.200 0.327 0.000 2.314 495 E HA 0.623 5.110 4.350 0.230 0.000 0.272 495 E C -0.960 175.704 176.600 0.105 0.000 0.884 495 E CA -0.706 55.765 56.400 0.119 0.000 0.753 495 E CB 1.981 31.660 29.700 -0.035 0.000 1.213 495 E HN 0.923 nan 8.360 nan 0.000 0.432 496 A N 3.348 126.141 122.820 -0.046 0.000 2.330 496 A HA 0.678 5.136 4.320 0.230 0.000 0.327 496 A C -1.772 175.769 177.584 -0.072 0.000 1.155 496 A CA -0.363 51.721 52.037 0.078 0.000 0.803 496 A CB 0.504 19.564 19.000 0.099 0.000 1.208 496 A HN 0.555 nan 8.150 nan 0.000 0.477 497 Y N 0.432 120.881 120.300 0.248 0.000 2.477 497 Y HA 0.564 5.257 4.550 0.239 0.000 0.347 497 Y C 0.560 176.522 175.900 0.102 0.000 0.981 497 Y CA -0.464 57.733 58.100 0.163 0.000 1.033 497 Y CB 2.189 40.713 38.460 0.106 0.000 1.245 497 Y HN 0.886 nan 8.280 nan 0.000 0.455 498 A N 1.781 124.626 122.820 0.042 0.000 2.454 498 A HA 0.510 4.968 4.320 0.230 0.000 0.260 498 A C 1.300 178.878 177.584 -0.009 0.000 1.106 498 A CA 0.298 52.196 52.037 -0.232 0.000 0.780 498 A CB -0.016 18.572 19.000 -0.687 0.000 1.044 498 A HN 1.114 nan 8.150 nan 0.000 0.498 499 A N 3.369 126.216 122.820 0.045 0.000 1.894 499 A HA -0.106 4.352 4.320 0.230 0.000 0.220 499 A C 1.953 179.562 177.584 0.041 0.000 1.237 499 A CA 2.176 54.254 52.037 0.068 0.000 0.660 499 A CB -1.284 17.757 19.000 0.069 0.000 0.835 499 A HN 1.737 nan 8.150 nan 0.000 0.461 500 G N -1.287 107.524 108.800 0.018 0.000 3.356 500 G HA2 0.317 4.415 3.960 0.230 0.000 0.239 500 G HA3 0.317 4.415 3.960 0.230 0.000 0.239 500 G C 0.494 175.413 174.900 0.031 0.000 1.252 500 G CA 0.206 45.326 45.100 0.034 0.000 1.611 500 G HN 0.512 nan 8.290 nan 0.000 0.580 501 E N -0.441 119.777 120.200 0.030 0.000 2.641 501 E HA 0.088 4.576 4.350 0.230 0.000 0.224 501 E C 1.565 178.204 176.600 0.065 0.000 0.951 501 E CA -0.394 56.019 56.400 0.022 0.000 1.102 501 E CB 0.451 30.135 29.700 -0.028 0.000 1.091 501 E HN 0.271 nan 8.360 nan 0.000 0.507 502 L N 1.511 122.747 121.223 0.022 0.000 1.976 502 L HA -0.113 4.365 4.340 0.230 0.000 0.209 502 L C 2.026 178.873 176.870 -0.037 0.000 1.071 502 L CA 1.915 56.707 54.840 -0.080 0.000 0.746 502 L CB -0.639 41.381 42.059 -0.065 0.000 0.890 502 L HN -0.020 nan 8.230 nan 0.000 0.432 503 K N -1.054 119.346 120.400 -0.001 0.000 2.362 503 K HA -0.156 4.301 4.320 0.230 0.000 0.202 503 K C 1.383 177.912 176.600 -0.117 0.000 1.045 503 K CA 0.896 57.137 56.287 -0.078 0.000 0.936 503 K CB -0.211 32.213 32.500 -0.127 0.000 0.747 503 K HN 0.532 nan 8.250 nan 0.000 0.467 504 H N -1.313 117.723 119.070 -0.055 0.000 2.566 504 H HA 0.118 4.819 4.556 0.241 0.000 0.280 504 H C 1.165 176.466 175.328 -0.046 0.000 1.042 504 H CA 0.503 56.528 56.048 -0.039 0.000 1.168 504 H CB 0.657 30.405 29.762 -0.023 0.000 1.340 504 H HN 0.461 nan 8.280 nan 0.000 0.597 505 G N 0.980 109.791 108.800 0.018 0.000 3.154 505 G HA2 -0.190 3.908 3.960 0.230 0.000 0.114 505 G HA3 -0.190 3.908 3.960 0.230 0.000 0.114 505 G C -1.557 173.294 174.900 -0.083 0.000 2.421 505 G CA -0.455 44.634 45.100 -0.018 0.000 1.271 505 G HN 0.088 nan 8.290 nan 0.000 0.371 506 P HA -0.013 nan 4.420 nan 0.000 0.219 506 P C 1.846 178.986 177.300 -0.267 0.000 1.144 506 P CA 1.049 63.960 63.100 -0.315 0.000 0.806 506 P CB -0.026 31.122 31.700 -0.921 0.000 0.771 507 L N -1.230 119.873 121.223 -0.200 0.000 2.633 507 L HA 0.056 4.533 4.340 0.230 0.000 0.235 507 L C 1.812 178.624 176.870 -0.097 0.000 1.163 507 L CA 0.999 55.752 54.840 -0.145 0.000 0.859 507 L CB -1.291 40.706 42.059 -0.104 0.000 0.973 507 L HN -0.131 nan 8.230 nan 0.000 0.451 508 A N -0.899 121.868 122.820 -0.088 0.000 2.119 508 A HA 0.004 4.462 4.320 0.230 0.000 0.216 508 A C 2.089 179.637 177.584 -0.060 0.000 1.152 508 A CA 1.155 53.155 52.037 -0.061 0.000 0.708 508 A CB -0.488 18.485 19.000 -0.046 0.000 0.805 508 A HN 0.516 nan 8.150 nan 0.000 0.460 509 L N -0.144 121.037 121.223 -0.071 0.000 2.095 509 L HA 0.050 4.527 4.340 0.230 0.000 0.204 509 L C 0.903 177.732 176.870 -0.068 0.000 1.080 509 L CA 0.121 54.918 54.840 -0.071 0.000 0.759 509 L CB -0.501 41.526 42.059 -0.055 0.000 0.914 509 L HN 0.277 nan 8.230 nan 0.000 0.439 510 I N 1.166 121.704 120.570 -0.054 0.000 3.058 510 I HA -0.155 4.153 4.170 0.230 0.000 0.299 510 I C 0.063 176.155 176.117 -0.042 0.000 1.238 510 I CA 0.871 62.147 61.300 -0.039 0.000 1.423 510 I CB 0.174 38.153 38.000 -0.034 0.000 1.330 510 I HN 0.398 nan 8.210 nan 0.000 0.589 511 D N 3.191 123.571 120.400 -0.034 0.000 3.038 511 D HA 0.143 4.921 4.640 0.230 0.000 0.351 511 D C 0.025 176.310 176.300 -0.025 0.000 1.442 511 D CA 0.037 54.018 54.000 -0.032 0.000 0.802 511 D CB 0.258 41.036 40.800 -0.037 0.000 1.406 511 D HN 0.358 nan 8.370 nan 0.000 0.488 512 A N -0.495 122.312 122.820 -0.022 0.000 1.902 512 A HA 0.004 4.462 4.320 0.230 0.000 0.217 512 A C 0.726 178.303 177.584 -0.012 0.000 1.181 512 A CA 1.844 53.869 52.037 -0.020 0.000 0.623 512 A CB -0.582 18.409 19.000 -0.016 0.000 0.818 512 A HN 0.495 nan 8.150 nan 0.000 0.443 513 D N -0.674 119.726 120.400 -0.001 0.000 3.133 513 D HA 0.371 5.148 4.640 0.230 0.000 0.288 513 D C -0.452 175.875 176.300 0.045 0.000 1.346 513 D CA 0.067 54.080 54.000 0.021 0.000 0.934 513 D CB 0.560 41.377 40.800 0.029 0.000 1.042 513 D HN 0.356 nan 8.370 nan 0.000 0.506 514 M N 1.787 121.408 119.600 0.036 0.000 2.090 514 M HA 0.339 4.957 4.480 0.230 0.000 0.277 514 M C -3.037 173.311 176.300 0.080 0.000 0.935 514 M CA -1.917 53.422 55.300 0.066 0.000 0.966 514 M CB 2.660 35.273 32.600 0.021 0.000 1.635 514 M HN -0.282 nan 8.290 nan 0.000 0.446 515 P HA 0.363 nan 4.420 nan 0.000 0.277 515 P C -1.212 176.197 177.300 0.182 0.000 1.240 515 P CA -0.363 62.856 63.100 0.198 0.000 0.798 515 P CB 1.329 33.164 31.700 0.226 0.000 0.979 516 V N 3.819 123.840 119.914 0.178 0.000 2.559 516 V HA 0.239 4.496 4.120 0.230 0.000 0.289 516 V C 0.087 176.218 176.094 0.063 0.000 1.036 516 V CA -0.379 61.968 62.300 0.078 0.000 0.887 516 V CB 1.394 33.254 31.823 0.061 0.000 1.022 516 V HN 0.377 nan 8.190 nan 0.000 0.442 517 I N 5.081 125.576 120.570 -0.126 0.000 2.365 517 I HA 0.532 4.840 4.170 0.230 0.000 0.291 517 I C -0.196 175.983 176.117 0.104 0.000 1.004 517 I CA -0.163 61.106 61.300 -0.052 0.000 1.311 517 I CB 1.705 39.438 38.000 -0.445 0.000 1.401 517 I HN 0.299 nan 8.210 nan 0.000 0.491 518 V N 6.824 126.850 119.914 0.187 0.000 2.760 518 V HA 0.455 4.712 4.120 0.230 0.000 0.309 518 V C -0.696 175.553 176.094 0.258 0.000 1.077 518 V CA -0.683 61.734 62.300 0.196 0.000 0.910 518 V CB 2.577 34.458 31.823 0.096 0.000 1.008 518 V HN 0.397 nan 8.190 nan 0.000 0.424 519 V N 2.703 122.778 119.914 0.269 0.000 2.435 519 V HA 0.944 5.202 4.120 0.230 0.000 0.290 519 V C 0.184 176.349 176.094 0.117 0.000 1.030 519 V CA -0.518 61.962 62.300 0.301 0.000 0.881 519 V CB 1.310 33.314 31.823 0.302 0.000 0.983 519 V HN 1.084 nan 8.190 nan 0.000 0.445 520 A N 6.234 129.114 122.820 0.100 0.000 2.768 520 A HA 0.777 5.235 4.320 0.230 0.000 0.298 520 A C -2.774 174.822 177.584 0.020 0.000 1.159 520 A CA -1.137 50.915 52.037 0.025 0.000 0.783 520 A CB 1.163 20.207 19.000 0.073 0.000 1.333 520 A HN 0.625 nan 8.150 nan 0.000 0.412 521 P HA 0.204 nan 4.420 nan 0.000 0.293 521 P C -0.161 177.161 177.300 0.037 0.000 1.304 521 P CA -0.538 62.491 63.100 -0.118 0.000 0.767 521 P CB 0.475 31.934 31.700 -0.400 0.000 1.247 522 N N -1.128 117.624 118.700 0.087 0.000 3.193 522 N HA -0.001 4.876 4.740 0.230 0.000 0.312 522 N C 0.131 175.669 175.510 0.047 0.000 1.261 522 N CA -0.354 52.750 53.050 0.089 0.000 1.208 522 N CB -1.028 37.532 38.487 0.122 0.000 1.471 522 N HN 0.275 nan 8.380 nan 0.000 0.548 523 N N 0.624 119.332 118.700 0.014 0.000 2.354 523 N HA -0.066 4.812 4.740 0.230 0.000 0.246 523 N C 1.335 176.856 175.510 0.018 0.000 1.285 523 N CA -0.554 52.496 53.050 -0.000 0.000 0.925 523 N CB 0.700 39.171 38.487 -0.027 0.000 1.174 523 N HN 0.499 nan 8.380 nan 0.000 0.478 524 E N 2.255 122.464 120.200 0.016 0.000 2.106 524 E HA -0.177 4.310 4.350 0.230 0.000 0.192 524 E C 1.441 178.052 176.600 0.018 0.000 0.984 524 E CA 1.318 57.730 56.400 0.019 0.000 0.806 524 E CB -0.559 29.154 29.700 0.022 0.000 0.750 524 E HN 0.593 nan 8.360 nan 0.000 0.458 525 L N 1.236 122.468 121.223 0.015 0.000 2.675 525 L HA 0.002 4.479 4.340 0.230 0.000 0.238 525 L C 2.272 179.159 176.870 0.029 0.000 1.155 525 L CA -0.035 54.816 54.840 0.019 0.000 0.881 525 L CB -0.885 41.182 42.059 0.014 0.000 1.008 525 L HN 0.062 nan 8.230 nan 0.000 0.443 526 L N 0.990 122.232 121.223 0.032 0.000 1.976 526 L HA -0.307 4.171 4.340 0.230 0.000 0.223 526 L C 2.508 179.407 176.870 0.048 0.000 1.081 526 L CA 2.207 57.081 54.840 0.057 0.000 0.784 526 L CB -0.710 41.382 42.059 0.056 0.000 0.896 526 L HN 0.354 nan 8.230 nan 0.000 0.438 527 E N -0.968 119.240 120.200 0.015 0.000 2.077 527 E HA -0.279 4.209 4.350 0.230 0.000 0.193 527 E C 2.110 178.717 176.600 0.010 0.000 0.989 527 E CA 1.178 57.573 56.400 -0.007 0.000 0.800 527 E CB 0.029 29.719 29.700 -0.017 0.000 0.746 527 E HN 0.358 nan 8.360 nan 0.000 0.452 528 K N 0.623 121.035 120.400 0.020 0.000 2.089 528 K HA -0.193 4.264 4.320 0.230 0.000 0.210 528 K C 1.983 178.608 176.600 0.041 0.000 1.048 528 K CA 1.011 57.314 56.287 0.026 0.000 0.926 528 K CB -0.528 31.989 32.500 0.028 0.000 0.714 528 K HN 0.155 nan 8.250 nan 0.000 0.448 529 L N 0.505 121.764 121.223 0.060 0.000 2.131 529 L HA -0.014 4.464 4.340 0.230 0.000 0.206 529 L C 1.870 178.807 176.870 0.113 0.000 1.087 529 L CA 1.681 56.575 54.840 0.091 0.000 0.767 529 L CB -0.340 41.789 42.059 0.116 0.000 0.917 529 L HN -0.052 nan 8.230 nan 0.000 0.441 530 K N -0.399 120.056 120.400 0.093 0.000 2.209 530 K HA -0.126 4.331 4.320 0.230 0.000 0.204 530 K C 2.252 178.881 176.600 0.048 0.000 1.048 530 K CA 1.283 57.613 56.287 0.072 0.000 0.940 530 K CB -0.372 32.065 32.500 -0.104 0.000 0.729 530 K HN 0.521 nan 8.250 nan 0.000 0.451 531 S N 1.627 117.345 115.700 0.031 0.000 2.344 531 S HA -0.147 4.461 4.470 0.230 0.000 0.217 531 S C 1.514 176.134 174.600 0.034 0.000 1.033 531 S CA 1.698 59.909 58.200 0.019 0.000 1.017 531 S CB -0.462 62.745 63.200 0.012 0.000 0.941 531 S HN 0.592 nan 8.310 nan 0.000 0.430 532 N N 1.195 119.923 118.700 0.045 0.000 2.364 532 N HA -0.064 4.813 4.740 0.230 0.000 0.183 532 N C 1.939 177.480 175.510 0.051 0.000 1.022 532 N CA 1.245 54.319 53.050 0.041 0.000 0.883 532 N CB -0.445 38.070 38.487 0.046 0.000 0.965 532 N HN 0.427 nan 8.380 nan 0.000 0.438 533 I N 1.709 122.329 120.570 0.082 0.000 2.076 533 I HA -0.243 4.065 4.170 0.230 0.000 0.237 533 I C 2.257 178.407 176.117 0.056 0.000 1.059 533 I CA 1.335 62.692 61.300 0.094 0.000 1.317 533 I CB -0.232 37.882 38.000 0.190 0.000 1.037 533 I HN 0.027 nan 8.210 nan 0.000 0.398 534 E N 0.934 121.162 120.200 0.047 0.000 2.118 534 E HA -0.223 4.264 4.350 0.230 0.000 0.195 534 E C 1.944 178.545 176.600 0.001 0.000 0.992 534 E CA 1.174 57.582 56.400 0.014 0.000 0.804 534 E CB -0.436 29.262 29.700 -0.003 0.000 0.741 534 E HN 0.557 nan 8.360 nan 0.000 0.458 535 E N 0.428 120.629 120.200 0.003 0.000 2.038 535 E HA -0.175 4.313 4.350 0.230 0.000 0.195 535 E C 2.312 178.905 176.600 -0.012 0.000 1.000 535 E CA 1.942 58.337 56.400 -0.008 0.000 0.803 535 E CB -0.401 29.294 29.700 -0.008 0.000 0.750 535 E HN 0.302 nan 8.360 nan 0.000 0.448 536 V N 0.033 119.945 119.914 -0.003 0.000 2.287 536 V HA -0.273 3.984 4.120 0.230 0.000 0.248 536 V C 2.406 178.488 176.094 -0.019 0.000 1.053 536 V CA 2.110 64.403 62.300 -0.011 0.000 1.027 536 V CB -0.746 31.077 31.823 0.000 0.000 0.646 536 V HN 0.140 nan 8.190 nan 0.000 0.447 537 R N 1.367 121.858 120.500 -0.016 0.000 2.119 537 R HA -0.129 4.348 4.340 0.230 0.000 0.246 537 R C 1.921 178.199 176.300 -0.036 0.000 1.146 537 R CA 1.910 57.992 56.100 -0.031 0.000 0.962 537 R CB -0.712 29.574 30.300 -0.022 0.000 0.863 537 R HN 0.643 nan 8.270 nan 0.000 0.442 538 A N 0.504 123.307 122.820 -0.028 0.000 2.281 538 A HA 0.057 4.515 4.320 0.230 0.000 0.231 538 A C 0.561 178.126 177.584 -0.031 0.000 1.317 538 A CA 0.214 52.234 52.037 -0.030 0.000 0.959 538 A CB 0.050 19.034 19.000 -0.026 0.000 0.900 538 A HN 0.247 nan 8.150 nan 0.000 0.497 539 R N -2.128 118.353 120.500 -0.033 0.000 2.468 539 R HA 0.222 4.700 4.340 0.230 0.000 0.352 539 R C 0.993 177.273 176.300 -0.034 0.000 0.858 539 R CA 0.788 56.869 56.100 -0.032 0.000 1.108 539 R CB 0.171 30.451 30.300 -0.032 0.000 1.741 539 R HN 0.734 nan 8.270 nan 0.000 0.504 540 G N 0.553 109.331 108.800 -0.038 0.000 2.882 540 G HA2 -0.240 3.858 3.960 0.230 0.000 0.198 540 G HA3 -0.240 3.858 3.960 0.230 0.000 0.198 540 G C 0.363 175.235 174.900 -0.047 0.000 1.977 540 G CA -0.062 45.014 45.100 -0.041 0.000 1.541 540 G HN 0.476 nan 8.290 nan 0.000 0.567 541 G N 1.992 110.770 108.800 -0.037 0.000 2.924 541 G HA2 0.119 4.217 3.960 0.230 0.000 0.330 541 G HA3 0.119 4.217 3.960 0.230 0.000 0.330 541 G C 0.227 175.087 174.900 -0.067 0.000 0.207 541 G CA 1.367 46.447 45.100 -0.033 0.000 1.226 541 G HN 0.905 nan 8.290 nan 0.000 0.313 542 Q N 0.398 120.156 119.800 -0.070 0.000 2.313 542 Q HA 0.427 4.904 4.340 0.230 0.000 0.266 542 Q C -0.125 175.753 176.000 -0.202 0.000 0.989 542 Q CA -0.217 55.493 55.803 -0.156 0.000 0.890 542 Q CB 1.165 29.840 28.738 -0.104 0.000 1.200 542 Q HN 0.436 nan 8.270 nan 0.000 0.396 543 L N 3.687 124.699 121.223 -0.351 0.000 2.342 543 L HA 0.310 4.788 4.340 0.230 0.000 0.276 543 L C -1.427 175.210 176.870 -0.389 0.000 0.997 543 L CA -0.215 54.464 54.840 -0.269 0.000 0.838 543 L CB 0.725 42.683 42.059 -0.167 0.000 1.224 543 L HN 0.517 nan 8.230 nan 0.000 0.416 544 Y N 3.380 123.677 120.300 -0.005 0.000 2.404 544 Y HA 0.513 5.200 4.550 0.228 0.000 0.344 544 Y C 0.042 175.792 175.900 -0.251 0.000 0.970 544 Y CA -0.750 57.295 58.100 -0.091 0.000 1.180 544 Y CB 1.213 39.651 38.460 -0.037 0.000 1.138 544 Y HN 0.166 nan 8.280 nan 0.000 0.510 545 V N 5.468 125.222 119.914 -0.265 0.000 2.350 545 V HA 0.254 4.511 4.120 0.230 0.000 0.285 545 V C -0.711 175.131 176.094 -0.419 0.000 1.014 545 V CA -0.989 61.111 62.300 -0.333 0.000 0.831 545 V CB 0.533 32.102 31.823 -0.424 0.000 1.000 545 V HN 0.492 nan 8.190 nan 0.000 0.433 546 F N 4.553 124.518 119.950 0.026 0.000 2.566 546 F HA 0.577 5.240 4.527 0.227 0.000 0.349 546 F C 0.851 176.728 175.800 0.128 0.000 1.245 546 F CA -0.132 57.923 58.000 0.093 0.000 1.169 546 F CB 0.392 39.492 39.000 0.167 0.000 1.470 546 F HN 0.504 nan 8.300 nan 0.000 0.634 547 A N 2.250 125.128 122.820 0.095 0.000 2.342 547 A HA 0.360 4.818 4.320 0.230 0.000 0.323 547 A C -0.180 177.551 177.584 0.245 0.000 1.125 547 A CA -0.878 51.227 52.037 0.113 0.000 0.785 547 A CB 0.632 19.475 19.000 -0.262 0.000 1.221 547 A HN 0.501 nan 8.150 nan 0.000 0.463 548 D N 1.428 122.026 120.400 0.329 0.000 2.749 548 D HA -0.150 4.628 4.640 0.230 0.000 0.222 548 D C 1.061 177.495 176.300 0.224 0.000 1.131 548 D CA 0.796 54.968 54.000 0.286 0.000 0.845 548 D CB 0.633 41.592 40.800 0.265 0.000 1.196 548 D HN 0.699 nan 8.370 nan 0.000 0.503 549 Q N 1.698 121.611 119.800 0.188 0.000 2.112 549 Q HA -0.198 4.280 4.340 0.230 0.000 0.206 549 Q C 0.420 176.502 176.000 0.138 0.000 0.987 549 Q CA 1.541 57.434 55.803 0.151 0.000 0.858 549 Q CB 0.153 28.970 28.738 0.132 0.000 0.905 549 Q HN 0.515 nan 8.270 nan 0.000 0.420 550 D N -0.550 119.927 120.400 0.128 0.000 2.370 550 D HA 0.104 4.881 4.640 0.230 0.000 0.230 550 D C 0.966 177.331 176.300 0.109 0.000 1.143 550 D CA 0.464 54.520 54.000 0.093 0.000 0.834 550 D CB 0.286 41.111 40.800 0.041 0.000 0.944 550 D HN 0.293 nan 8.370 nan 0.000 0.504 551 A N 0.636 123.568 122.820 0.185 0.000 1.859 551 A HA 0.083 4.541 4.320 0.230 0.000 0.217 551 A C 2.038 179.655 177.584 0.054 0.000 1.198 551 A CA 2.436 54.605 52.037 0.220 0.000 0.629 551 A CB -0.397 18.963 19.000 0.599 0.000 0.830 551 A HN 0.400 nan 8.150 nan 0.000 0.446 552 G N -3.596 105.243 108.800 0.064 0.000 2.480 552 G HA2 -0.082 4.016 3.960 0.230 0.000 0.193 552 G HA3 -0.082 4.016 3.960 0.230 0.000 0.193 552 G C 0.203 175.061 174.900 -0.070 0.000 1.004 552 G CA -0.145 44.923 45.100 -0.053 0.000 0.696 552 G HN 0.373 nan 8.290 nan 0.000 0.478 553 F N 0.852 120.813 119.950 0.019 0.000 2.657 553 F HA 0.356 5.020 4.527 0.229 0.000 0.354 553 F C 1.048 176.848 175.800 0.000 0.000 1.148 553 F CA 0.744 58.748 58.000 0.007 0.000 1.368 553 F CB 0.606 39.615 39.000 0.014 0.000 1.036 553 F HN 0.016 nan 8.300 nan 0.000 0.619 554 V N 2.087 122.092 119.914 0.152 0.000 2.588 554 V HA 0.268 4.525 4.120 0.230 0.000 0.304 554 V C -0.383 175.743 176.094 0.053 0.000 1.042 554 V CA -1.195 61.151 62.300 0.077 0.000 0.877 554 V CB 1.893 33.730 31.823 0.023 0.000 0.996 554 V HN 0.844 nan 8.190 nan 0.000 0.425 555 S N 2.932 118.653 115.700 0.035 0.000 2.560 555 S HA 0.403 5.011 4.470 0.230 0.000 0.276 555 S C 0.231 174.807 174.600 -0.040 0.000 1.350 555 S CA 0.157 58.359 58.200 0.003 0.000 1.024 555 S CB 0.734 63.945 63.200 0.018 0.000 0.864 555 S HN 1.231 nan 8.310 nan 0.000 0.536 556 S N -0.463 115.177 115.700 -0.100 0.000 2.678 556 S HA 0.133 4.741 4.470 0.230 0.000 0.290 556 S C -0.032 174.412 174.600 -0.259 0.000 1.047 556 S CA -0.762 57.357 58.200 -0.135 0.000 0.851 556 S CB 0.368 63.497 63.200 -0.118 0.000 1.058 556 S HN 0.616 nan 8.310 nan 0.000 0.451 557 D N 2.416 122.704 120.400 -0.188 0.000 2.172 557 D HA -0.157 4.620 4.640 0.230 0.000 0.196 557 D C 1.439 177.509 176.300 -0.382 0.000 0.999 557 D CA 1.812 55.692 54.000 -0.199 0.000 0.856 557 D CB -0.186 40.557 40.800 -0.094 0.000 0.934 557 D HN 0.745 nan 8.370 nan 0.000 0.453 558 N N 0.237 118.742 118.700 -0.326 0.000 2.405 558 N HA -0.053 4.825 4.740 0.230 0.000 0.175 558 N C 0.893 176.137 175.510 -0.444 0.000 1.051 558 N CA 0.064 52.922 53.050 -0.321 0.000 0.899 558 N CB 0.284 38.663 38.487 -0.179 0.000 1.000 558 N HN 0.222 nan 8.380 nan 0.000 0.451 559 M N 1.175 120.494 119.600 -0.468 0.000 1.980 559 M HA 0.259 4.876 4.480 0.230 0.000 0.282 559 M C -1.780 174.276 176.300 -0.407 0.000 0.878 559 M CA -0.416 54.652 55.300 -0.386 0.000 0.900 559 M CB 0.608 33.110 32.600 -0.164 0.000 1.577 559 M HN -0.069 nan 8.290 nan 0.000 0.396 560 H N 3.867 122.771 119.070 -0.277 0.000 2.878 560 H HA 0.382 5.075 4.556 0.229 0.000 0.290 560 H C -0.773 174.448 175.328 -0.178 0.000 1.065 560 H CA -0.190 55.732 56.048 -0.209 0.000 1.477 560 H CB 0.466 30.078 29.762 -0.251 0.000 1.484 560 H HN 0.486 nan 8.280 nan 0.000 0.504 561 I N 4.555 125.124 120.570 -0.002 0.000 2.377 561 I HA 0.190 4.498 4.170 0.230 0.000 0.293 561 I C 0.049 176.143 176.117 -0.038 0.000 0.987 561 I CA -1.112 60.151 61.300 -0.061 0.000 1.185 561 I CB 1.190 39.198 38.000 0.012 0.000 1.341 561 I HN 0.605 nan 8.210 nan 0.000 0.455 562 I N 5.928 126.437 120.570 -0.101 0.000 2.503 562 I HA 0.200 4.508 4.170 0.230 0.000 0.277 562 I C 0.249 176.417 176.117 0.086 0.000 1.078 562 I CA -0.817 60.477 61.300 -0.009 0.000 1.184 562 I CB 0.306 38.250 38.000 -0.093 0.000 1.353 562 I HN 0.446 nan 8.210 nan 0.000 0.490 563 E N 5.350 125.605 120.200 0.092 0.000 2.696 563 E HA -0.029 4.459 4.350 0.230 0.000 0.270 563 E C -0.319 176.371 176.600 0.151 0.000 0.958 563 E CA 0.639 57.111 56.400 0.120 0.000 0.964 563 E CB 0.730 30.494 29.700 0.106 0.000 0.948 563 E HN 0.362 nan 8.360 nan 0.000 0.472 564 M N 2.796 122.497 119.600 0.168 0.000 2.393 564 M HA 0.321 4.938 4.480 0.230 0.000 0.316 564 M C -2.458 173.949 176.300 0.178 0.000 1.087 564 M CA -3.018 52.386 55.300 0.173 0.000 0.937 564 M CB 1.607 34.273 32.600 0.110 0.000 1.668 564 M HN 0.001 nan 8.290 nan 0.000 0.438 565 P HA 0.074 nan 4.420 nan 0.000 0.271 565 P C -0.490 176.876 177.300 0.110 0.000 1.233 565 P CA 0.014 63.247 63.100 0.221 0.000 0.764 565 P CB -0.191 31.689 31.700 0.299 0.000 0.825 566 H N 3.484 122.572 119.070 0.031 0.000 3.212 566 H HA 0.013 4.707 4.556 0.230 0.000 0.292 566 H C -0.391 174.867 175.328 -0.116 0.000 0.922 566 H CA 0.707 56.740 56.048 -0.025 0.000 1.389 566 H CB -0.027 29.744 29.762 0.015 0.000 1.321 566 H HN 0.064 nan 8.280 nan 0.000 0.563 567 V N 4.348 123.761 119.914 -0.835 0.000 3.204 567 V HA 0.263 4.520 4.120 0.230 0.000 0.316 567 V C 0.709 176.364 176.094 -0.731 0.000 1.160 567 V CA -0.968 60.882 62.300 -0.751 0.000 1.044 567 V CB 1.917 33.231 31.823 -0.848 0.000 1.136 567 V HN 0.766 nan 8.190 nan 0.000 0.455 568 E N 0.464 120.458 120.200 -0.344 0.000 4.599 568 E HA 0.204 4.691 4.350 0.230 0.000 0.511 568 E C 0.737 177.265 176.600 -0.119 0.000 1.366 568 E CA 0.484 56.780 56.400 -0.173 0.000 3.281 568 E CB 0.180 29.850 29.700 -0.051 0.000 1.717 568 E HN 0.801 nan 8.360 nan 0.000 0.617 569 E N -1.485 118.699 120.200 -0.026 0.000 2.614 569 E HA 0.077 4.565 4.350 0.230 0.000 0.201 569 E C 1.320 177.965 176.600 0.076 0.000 0.889 569 E CA 0.166 56.572 56.400 0.011 0.000 1.564 569 E CB -0.146 29.567 29.700 0.022 0.000 1.623 569 E HN 0.168 nan 8.360 nan 0.000 0.898 570 V N 1.726 121.668 119.914 0.046 0.000 2.469 570 V HA -0.154 4.104 4.120 0.230 0.000 0.251 570 V C 1.887 178.010 176.094 0.048 0.000 1.064 570 V CA 2.182 64.496 62.300 0.023 0.000 1.066 570 V CB -0.339 31.422 31.823 -0.104 0.000 0.667 570 V HN 0.528 nan 8.190 nan 0.000 0.461 571 I N -2.654 117.948 120.570 0.053 0.000 3.941 571 I HA 0.441 4.749 4.170 0.230 0.000 0.335 571 I C 1.940 178.171 176.117 0.191 0.000 1.402 571 I CA 0.603 61.964 61.300 0.101 0.000 1.112 571 I CB -0.248 37.781 38.000 0.049 0.000 1.043 571 I HN 0.066 nan 8.210 nan 0.000 0.395 572 A N 2.929 125.846 122.820 0.161 0.000 1.883 572 A HA -0.035 4.423 4.320 0.230 0.000 0.217 572 A C 0.194 177.925 177.584 0.245 0.000 1.186 572 A CA 1.864 53.988 52.037 0.145 0.000 0.624 572 A CB -1.950 17.052 19.000 0.002 0.000 0.822 572 A HN 0.400 nan 8.150 nan 0.000 0.444 573 P HA -0.150 nan 4.420 nan 0.000 0.218 573 P C 1.385 178.820 177.300 0.224 0.000 1.148 573 P CA 1.046 64.226 63.100 0.133 0.000 0.822 573 P CB -0.204 31.467 31.700 -0.048 0.000 0.784 574 I N -2.000 118.719 120.570 0.248 0.000 2.133 574 I HA -0.234 4.074 4.170 0.230 0.000 0.238 574 I C 2.355 178.618 176.117 0.243 0.000 1.074 574 I CA 1.296 62.710 61.300 0.190 0.000 1.342 574 I CB -0.925 37.153 38.000 0.129 0.000 1.053 574 I HN -0.140 nan 8.210 nan 0.000 0.404 575 F N 1.794 121.805 119.950 0.102 0.000 2.043 575 F HA -0.335 4.328 4.527 0.227 0.000 0.297 575 F C 2.367 178.169 175.800 0.003 0.000 1.118 575 F CA 1.830 59.853 58.000 0.038 0.000 1.202 575 F CB -0.871 38.164 39.000 0.059 0.000 0.965 575 F HN -0.005 nan 8.300 nan 0.000 0.482 576 Y N 0.571 121.127 120.300 0.427 0.000 2.651 576 Y HA -0.145 4.543 4.550 0.230 0.000 0.296 576 Y C 2.496 178.431 175.900 0.058 0.000 1.150 576 Y CA 1.461 59.714 58.100 0.256 0.000 1.348 576 Y CB -1.247 37.324 38.460 0.185 0.000 0.983 576 Y HN 0.105 nan 8.280 nan 0.000 0.555 577 T N -1.261 113.401 114.554 0.180 0.000 2.777 577 T HA -0.145 4.343 4.350 0.230 0.000 0.266 577 T C 2.221 176.868 174.700 -0.089 0.000 1.040 577 T CA 1.335 63.477 62.100 0.070 0.000 1.141 577 T CB -0.651 68.340 68.868 0.205 0.000 0.868 577 T HN 0.106 nan 8.240 nan 0.000 0.444 578 V N 2.958 122.787 119.914 -0.143 0.000 2.252 578 V HA -0.159 4.099 4.120 0.230 0.000 0.249 578 V C -0.309 175.608 176.094 -0.295 0.000 1.056 578 V CA 1.995 64.149 62.300 -0.243 0.000 1.022 578 V CB -1.570 30.058 31.823 -0.326 0.000 0.641 578 V HN 0.402 nan 8.190 nan 0.000 0.445 579 P HA -0.138 nan 4.420 nan 0.000 0.217 579 P C 1.891 178.904 177.300 -0.479 0.000 1.150 579 P CA 1.472 64.303 63.100 -0.447 0.000 0.832 579 P CB -0.113 31.204 31.700 -0.640 0.000 0.787 580 L N -1.017 119.951 121.223 -0.426 0.000 2.275 580 L HA -0.136 4.342 4.340 0.230 0.000 0.215 580 L C 2.705 179.451 176.870 -0.206 0.000 1.119 580 L CA 1.337 56.006 54.840 -0.284 0.000 0.790 580 L CB -0.776 41.178 42.059 -0.175 0.000 0.919 580 L HN 0.050 nan 8.230 nan 0.000 0.443 581 Q N -0.196 119.474 119.800 -0.217 0.000 2.062 581 Q HA -0.092 4.385 4.340 0.230 0.000 0.196 581 Q C 2.389 178.310 176.000 -0.131 0.000 0.967 581 Q CA 0.946 56.632 55.803 -0.196 0.000 0.832 581 Q CB -0.022 28.584 28.738 -0.220 0.000 0.899 581 Q HN 0.445 nan 8.270 nan 0.000 0.442 582 L N 0.493 121.644 121.223 -0.120 0.000 1.978 582 L HA -0.263 4.214 4.340 0.230 0.000 0.218 582 L C 2.487 179.437 176.870 0.132 0.000 1.075 582 L CA 1.112 55.982 54.840 0.050 0.000 0.767 582 L CB -0.820 41.271 42.059 0.053 0.000 0.890 582 L HN 0.292 nan 8.230 nan 0.000 0.434 583 L N 0.266 121.503 121.223 0.023 0.000 2.079 583 L HA -0.174 4.304 4.340 0.230 0.000 0.210 583 L C 2.582 179.424 176.870 -0.047 0.000 1.081 583 L CA 2.026 56.875 54.840 0.014 0.000 0.752 583 L CB -0.625 41.438 42.059 0.006 0.000 0.896 583 L HN 0.183 nan 8.230 nan 0.000 0.433 584 A N -1.441 121.339 122.820 -0.066 0.000 1.872 584 A HA -0.225 4.233 4.320 0.230 0.000 0.214 584 A C 2.249 179.778 177.584 -0.090 0.000 1.187 584 A CA 1.488 53.461 52.037 -0.107 0.000 0.614 584 A CB -1.161 17.755 19.000 -0.140 0.000 0.826 584 A HN 0.613 nan 8.150 nan 0.000 0.442 585 Y N 0.805 120.973 120.300 -0.220 0.000 2.070 585 Y HA -0.300 4.387 4.550 0.228 0.000 0.280 585 Y C 2.530 178.254 175.900 -0.293 0.000 1.148 585 Y CA 2.220 60.140 58.100 -0.299 0.000 1.125 585 Y CB -0.867 37.379 38.460 -0.358 0.000 0.975 585 Y HN 0.504 nan 8.280 nan 0.000 0.492 586 H N -1.148 117.752 119.070 -0.283 0.000 2.352 586 H HA -0.150 4.543 4.556 0.229 0.000 0.299 586 H C 2.529 177.704 175.328 -0.256 0.000 1.097 586 H CA 1.915 57.759 56.048 -0.340 0.000 1.311 586 H CB -0.651 29.014 29.762 -0.161 0.000 1.377 586 H HN 0.331 nan 8.280 nan 0.000 0.504 587 V N 1.096 120.946 119.914 -0.108 0.000 2.490 587 V HA -0.215 4.042 4.120 0.230 0.000 0.250 587 V C 2.736 178.748 176.094 -0.137 0.000 1.061 587 V CA 1.330 63.554 62.300 -0.126 0.000 1.064 587 V CB -0.851 30.831 31.823 -0.235 0.000 0.670 587 V HN 0.464 nan 8.190 nan 0.000 0.461 588 A N -0.411 122.291 122.820 -0.196 0.000 1.969 588 A HA -0.094 4.364 4.320 0.230 0.000 0.218 588 A C 2.170 179.635 177.584 -0.199 0.000 1.169 588 A CA 1.471 53.387 52.037 -0.201 0.000 0.635 588 A CB -0.330 18.530 19.000 -0.232 0.000 0.810 588 A HN 0.506 nan 8.150 nan 0.000 0.445 589 L N -1.033 120.018 121.223 -0.286 0.000 1.993 589 L HA -0.136 4.342 4.340 0.230 0.000 0.206 589 L C 2.346 179.157 176.870 -0.099 0.000 1.074 589 L CA 0.945 55.653 54.840 -0.220 0.000 0.746 589 L CB -0.683 41.191 42.059 -0.310 0.000 0.896 589 L HN 0.231 nan 8.230 nan 0.000 0.435 590 I N 0.248 120.772 120.570 -0.077 0.000 2.181 590 I HA -0.353 3.955 4.170 0.230 0.000 0.247 590 I C 2.541 178.647 176.117 -0.019 0.000 1.081 590 I CA 1.600 62.885 61.300 -0.026 0.000 1.340 590 I CB -0.668 37.332 38.000 -0.001 0.000 1.036 590 I HN 0.182 nan 8.210 nan 0.000 0.417 591 K N 0.077 120.457 120.400 -0.034 0.000 2.211 591 K HA 0.024 4.481 4.320 0.230 0.000 0.203 591 K C 1.387 177.990 176.600 0.005 0.000 1.050 591 K CA 1.050 57.329 56.287 -0.012 0.000 0.945 591 K CB -0.471 32.021 32.500 -0.013 0.000 0.732 591 K HN 0.521 nan 8.250 nan 0.000 0.451 592 G N 2.560 111.356 108.800 -0.008 0.000 2.204 592 G HA2 -0.232 3.866 3.960 0.230 0.000 0.244 592 G HA3 -0.232 3.866 3.960 0.230 0.000 0.244 592 G C 0.172 175.099 174.900 0.044 0.000 1.062 592 G CA 0.551 45.660 45.100 0.015 0.000 0.798 592 G HN 0.392 nan 8.290 nan 0.000 0.496 593 T N -2.703 111.871 114.554 0.033 0.000 2.944 593 T HA 0.561 5.049 4.350 0.230 0.000 0.284 593 T C 0.163 174.899 174.700 0.060 0.000 1.010 593 T CA -0.387 61.764 62.100 0.084 0.000 1.025 593 T CB 2.082 70.976 68.868 0.043 0.000 1.079 593 T HN -0.024 nan 8.240 nan 0.000 0.516 594 D N 1.350 121.808 120.400 0.096 0.000 2.669 594 D HA 0.033 4.811 4.640 0.230 0.000 0.229 594 D C 1.548 177.849 176.300 0.001 0.000 1.092 594 D CA 0.007 54.049 54.000 0.069 0.000 1.175 594 D CB -0.410 40.438 40.800 0.080 0.000 1.133 594 D HN 0.403 nan 8.370 nan 0.000 0.471 595 V N 1.580 121.473 119.914 -0.035 0.000 2.311 595 V HA -0.287 3.971 4.120 0.230 0.000 0.256 595 V C 1.838 177.892 176.094 -0.066 0.000 1.077 595 V CA 1.849 64.058 62.300 -0.151 0.000 1.067 595 V CB -0.071 31.446 31.823 -0.510 0.000 0.659 595 V HN 0.436 nan 8.190 nan 0.000 0.451 596 D N -0.975 119.463 120.400 0.063 0.000 2.301 596 D HA 0.039 4.817 4.640 0.230 0.000 0.206 596 D C 0.911 177.147 176.300 -0.107 0.000 0.979 596 D CA 0.441 54.462 54.000 0.034 0.000 0.874 596 D CB 0.169 41.085 40.800 0.193 0.000 0.968 596 D HN 0.575 nan 8.370 nan 0.000 0.510 597 Q N 1.848 121.532 119.800 -0.193 0.000 2.674 597 Q HA 0.301 4.779 4.340 0.230 0.000 0.249 597 Q C -2.604 173.379 176.000 -0.028 0.000 1.011 597 Q CA -1.824 53.744 55.803 -0.391 0.000 0.734 597 Q CB 2.210 30.077 28.738 -1.451 0.000 1.201 597 Q HN 0.017 nan 8.270 nan 0.000 0.498 598 P HA -0.096 nan 4.420 nan 0.000 0.269 598 P C -0.152 177.316 177.300 0.279 0.000 1.215 598 P CA -0.069 63.097 63.100 0.111 0.000 0.780 598 P CB 0.800 32.476 31.700 -0.040 0.000 0.898 599 R N 1.971 122.706 120.500 0.391 0.000 2.944 599 R HA -0.053 4.425 4.340 0.230 0.000 0.279 599 R C 0.370 176.727 176.300 0.096 0.000 1.048 599 R CA 0.029 56.256 56.100 0.212 0.000 1.196 599 R CB -1.101 29.270 30.300 0.119 0.000 1.134 599 R HN 0.375 nan 8.270 nan 0.000 0.525 600 N N -1.714 116.982 118.700 -0.006 0.000 2.586 600 N HA -0.242 4.635 4.740 0.230 0.000 0.244 600 N C -0.498 175.024 175.510 0.020 0.000 1.215 600 N CA 1.855 54.910 53.050 0.009 0.000 0.796 600 N CB -0.950 37.588 38.487 0.085 0.000 1.185 600 N HN 0.441 nan 8.380 nan 0.000 0.577 601 L N -1.613 119.467 121.223 -0.240 0.000 2.343 601 L HA 0.908 5.386 4.340 0.230 0.000 0.264 601 L C -0.086 175.943 176.870 -1.402 0.000 1.050 601 L CA -1.039 53.523 54.840 -0.464 0.000 0.956 601 L CB 1.345 43.332 42.059 -0.120 0.000 1.576 601 L HN 0.096 nan 8.230 nan 0.000 0.521 602 A N 0.752 122.829 122.820 -1.237 0.000 2.472 602 A HA 0.258 4.716 4.320 0.230 0.000 0.312 602 A C -0.891 176.536 177.584 -0.261 0.000 1.023 602 A CA -0.712 50.895 52.037 -0.717 0.000 0.938 602 A CB 0.681 18.944 19.000 -1.227 0.000 1.176 602 A HN 0.566 nan 8.150 nan 0.000 0.366 603 K N 1.618 122.004 120.400 -0.024 0.000 2.544 603 K HA 0.197 4.654 4.320 0.230 0.000 0.274 603 K C 0.782 177.458 176.600 0.126 0.000 0.962 603 K CA 1.266 57.545 56.287 -0.014 0.000 0.946 603 K CB 0.134 32.503 32.500 -0.218 0.000 0.905 603 K HN 1.872 nan 8.250 nan 0.000 0.521 604 S N 0.691 116.440 115.700 0.082 0.000 4.659 604 S HA -0.152 4.456 4.470 0.230 0.000 0.563 604 S C -0.461 174.283 174.600 0.241 0.000 0.980 604 S CA 0.171 58.449 58.200 0.130 0.000 1.141 604 S CB -0.265 62.983 63.200 0.080 0.000 2.127 604 S HN 0.371 nan 8.310 nan 0.000 0.340 605 V N 7.072 127.102 119.914 0.193 0.000 2.339 605 V HA 0.300 4.558 4.120 0.230 0.000 0.261 605 V C 1.334 177.441 176.094 0.023 0.000 1.058 605 V CA 0.444 62.817 62.300 0.121 0.000 0.897 605 V CB 0.634 32.456 31.823 -0.002 0.000 1.052 605 V HN 1.075 nan 8.190 nan 0.000 0.480 606 T N 0.154 114.723 114.554 0.025 0.000 3.043 606 T HA 0.102 4.589 4.350 0.230 0.000 0.272 606 T C 1.146 175.831 174.700 -0.025 0.000 0.990 606 T CA 0.559 62.664 62.100 0.009 0.000 0.897 606 T CB 0.375 69.267 68.868 0.041 0.000 1.111 606 T HN 0.437 nan 8.240 nan 0.000 0.529 607 V N -0.097 119.778 119.914 -0.066 0.000 2.176 607 V HA 0.275 4.533 4.120 0.230 0.000 0.145 607 V C 0.419 176.468 176.094 -0.075 0.000 0.783 607 V CA 0.427 62.672 62.300 -0.092 0.000 1.203 607 V CB -0.394 31.309 31.823 -0.200 0.000 0.732 607 V HN 0.445 nan 8.190 nan 0.000 0.454 608 E N 0.000 120.148 120.200 -0.086 0.000 2.725 608 E HA 0.000 4.488 4.350 0.230 0.000 0.291 608 E CA 0.000 56.375 56.400 -0.042 0.000 0.976 608 E CB 0.000 29.690 29.700 -0.016 0.000 0.812 608 E HN 0.000 nan 8.360 nan 0.000 0.440