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 3lmw_1_B DATA FIRST_RESID 27 DATA SEQUENCE AVSPKTYKDA DFYVAPTQQD VNYDLVDDFG ANGNDTSDDS NALQRAINAI DATA SEQUENCE SRKPNGGTLL IPNGTYHFLG IQMKSNVHIR VESDVIIKPT WNGDGKNHRL DATA SEQUENCE FEVGVNNIVR NFSFQGLGNG FLVDFKDSRD KNLAVFKLGD VRNYKISNFT DATA SEQUENCE IDDNKTIFAS ILVDVTERNG RLHWSRNGII ERIKQNNALF GYGLIQTYGA DATA SEQUENCE DNILFRNLHS EGGIALRMET DNLLMKNYKQ GGIRNIFADN IRcSKGLAAV DATA SEQUENCE MFGPHFMKNG DVQVTNVSSV ScGSAVRSDS GFVELXXXXX XXXTRQSWKQ DATA SEQUENCE AVEXXXGRGc AQTPYAXXXX XXXXAARVTQ KDAcLDKAKL EYGIEPGSFG DATA SEQUENCE TVKVFDVTAR FGYNADLKQD QLDYFSTSNP McKRVcLPTK EQWSKQGQIY DATA SEQUENCE IGPSLAAVID TTPETSKYDY DVKTFNVKRI NFPVNSHKTI DTNTESSRVc DATA SEQUENCE NYYGMSEcSS SRWERLEH 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 27 A HA 0.000 nan 4.320 nan 0.000 0.244 27 A C 0.000 177.580 177.584 -0.006 0.000 1.274 27 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 27 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 28 V N 2.775 122.666 119.914 -0.039 0.000 2.653 28 V HA 0.846 4.968 4.120 0.003 0.000 0.298 28 V C -0.535 175.472 176.094 -0.145 0.000 1.097 28 V CA 0.547 62.810 62.300 -0.060 0.000 0.908 28 V CB 1.762 33.567 31.823 -0.030 0.000 1.024 28 V HN 2.070 nan 8.190 nan 0.000 0.435 29 S N 6.272 121.865 115.700 -0.177 0.000 2.599 29 S HA 0.905 5.377 4.470 0.003 0.000 0.294 29 S C -3.057 171.255 174.600 -0.481 0.000 1.094 29 S CA -1.552 56.423 58.200 -0.374 0.000 0.931 29 S CB 1.851 64.902 63.200 -0.249 0.000 1.093 29 S HN 0.681 nan 8.310 nan 0.000 0.488 30 P HA 0.350 nan 4.420 nan 0.000 0.271 30 P C -0.502 176.710 177.300 -0.148 0.000 1.216 30 P CA -0.453 62.310 63.100 -0.563 0.000 0.776 30 P CB 0.273 31.614 31.700 -0.598 0.000 0.881 31 K N 1.126 121.566 120.400 0.066 0.000 2.508 31 K HA 0.221 4.543 4.320 0.003 0.000 0.273 31 K C 0.328 177.000 176.600 0.120 0.000 0.964 31 K CA 0.682 57.062 56.287 0.155 0.000 0.948 31 K CB -0.060 32.660 32.500 0.367 0.000 0.917 31 K HN 0.668 nan 8.250 nan 0.000 0.512 32 T N -0.156 114.415 114.554 0.029 0.000 2.906 32 T HA 0.686 5.038 4.350 0.003 0.000 0.295 32 T C -1.191 173.428 174.700 -0.136 0.000 1.075 32 T CA -0.916 61.088 62.100 -0.161 0.000 1.005 32 T CB 0.934 69.684 68.868 -0.196 0.000 1.136 32 T HN 0.530 nan 8.240 nan 0.000 0.498 33 Y N -1.299 118.938 120.300 -0.104 0.000 2.670 33 Y HA 0.778 5.329 4.550 0.003 0.000 0.334 33 Y C -1.027 174.834 175.900 -0.064 0.000 1.185 33 Y CA -1.604 56.407 58.100 -0.148 0.000 1.053 33 Y CB 1.264 39.589 38.460 -0.226 0.000 1.298 33 Y HN 0.967 nan 8.280 nan 0.000 0.459 34 K N -0.373 120.108 120.400 0.134 0.000 2.267 34 K HA 0.469 4.791 4.320 0.003 0.000 0.246 34 K C -0.903 175.847 176.600 0.250 0.000 0.954 34 K CA -0.677 55.690 56.287 0.134 0.000 0.824 34 K CB 2.245 34.758 32.500 0.021 0.000 1.167 34 K HN 0.521 nan 8.250 nan 0.000 0.431 35 D N 1.515 122.065 120.400 0.249 0.000 2.191 35 D HA -0.233 4.409 4.640 0.003 0.000 0.195 35 D C 1.625 178.053 176.300 0.213 0.000 1.003 35 D CA 2.247 56.409 54.000 0.271 0.000 0.867 35 D CB -0.296 40.611 40.800 0.178 0.000 0.926 35 D HN 0.723 nan 8.370 nan 0.000 0.450 36 A N 0.367 123.237 122.820 0.082 0.000 2.209 36 A HA -0.109 4.213 4.320 0.003 0.000 0.212 36 A C 1.471 179.018 177.584 -0.061 0.000 1.158 36 A CA 0.874 52.912 52.037 0.001 0.000 0.742 36 A CB -0.074 18.903 19.000 -0.039 0.000 0.790 36 A HN 0.009 nan 8.150 nan 0.000 0.472 37 D N -0.998 119.323 120.400 -0.131 0.000 2.269 37 D HA -0.043 4.599 4.640 0.003 0.000 0.208 37 D C 0.984 176.972 176.300 -0.519 0.000 0.963 37 D CA 1.122 54.895 54.000 -0.378 0.000 0.864 37 D CB -0.093 40.354 40.800 -0.588 0.000 0.936 37 D HN 0.601 nan 8.370 nan 0.000 0.505 38 F N -1.710 118.212 119.950 -0.047 0.000 2.557 38 F HA 0.149 4.679 4.527 0.004 0.000 0.278 38 F C 0.499 176.314 175.800 0.025 0.000 1.051 38 F CA -0.402 57.567 58.000 -0.052 0.000 1.357 38 F CB 0.337 39.266 39.000 -0.119 0.000 1.104 38 F HN -0.236 nan 8.300 nan 0.000 0.654 39 Y N 0.551 120.910 120.300 0.097 0.000 2.442 39 Y HA 0.672 5.224 4.550 0.003 0.000 0.344 39 Y C -1.329 174.583 175.900 0.020 0.000 0.976 39 Y CA -2.120 55.997 58.100 0.028 0.000 1.040 39 Y CB 1.663 40.120 38.460 -0.005 0.000 1.228 39 Y HN -0.286 nan 8.280 nan 0.000 0.451 40 V N 6.276 125.759 119.914 -0.719 0.000 2.376 40 V HA 0.696 4.818 4.120 0.003 0.000 0.287 40 V C 0.191 175.769 176.094 -0.859 0.000 1.015 40 V CA -0.771 61.179 62.300 -0.584 0.000 0.834 40 V CB 0.810 32.466 31.823 -0.277 0.000 1.001 40 V HN 1.015 nan 8.190 nan 0.000 0.428 41 A N 7.717 130.131 122.820 -0.675 0.000 2.406 41 A HA 0.665 4.987 4.320 0.003 0.000 0.243 41 A C -1.974 175.447 177.584 -0.271 0.000 1.082 41 A CA -0.689 51.085 52.037 -0.438 0.000 0.786 41 A CB -0.263 18.629 19.000 -0.181 0.000 1.029 41 A HN 0.678 nan 8.150 nan 0.000 0.495 42 P HA 0.328 nan 4.420 nan 0.000 0.276 42 P C 0.484 177.699 177.300 -0.141 0.000 1.252 42 P CA 0.024 63.020 63.100 -0.173 0.000 0.802 42 P CB 0.735 32.305 31.700 -0.218 0.000 1.035 43 T N -3.871 110.624 114.554 -0.099 0.000 2.959 43 T HA 0.125 4.477 4.350 0.003 0.000 0.254 43 T C 0.406 175.067 174.700 -0.065 0.000 1.003 43 T CA -0.039 62.014 62.100 -0.078 0.000 0.950 43 T CB 0.060 68.890 68.868 -0.063 0.000 1.090 43 T HN 0.406 nan 8.240 nan 0.000 0.503 44 Q N 2.045 121.809 119.800 -0.060 0.000 2.337 44 Q HA 0.519 4.861 4.340 0.003 0.000 0.266 44 Q C -1.124 174.846 176.000 -0.049 0.000 1.023 44 Q CA -0.796 54.980 55.803 -0.046 0.000 0.829 44 Q CB 2.055 30.776 28.738 -0.029 0.000 1.306 44 Q HN 0.421 nan 8.270 nan 0.000 0.449 45 Q N 1.633 121.403 119.800 -0.050 0.000 2.347 45 Q HA 0.339 4.681 4.340 0.003 0.000 0.271 45 Q C -0.675 175.296 176.000 -0.048 0.000 1.064 45 Q CA -0.692 55.085 55.803 -0.044 0.000 0.800 45 Q CB 1.784 30.485 28.738 -0.062 0.000 1.304 45 Q HN 0.509 nan 8.270 nan 0.000 0.438 46 D N 0.586 120.960 120.400 -0.043 0.000 2.289 46 D HA 0.055 4.697 4.640 0.003 0.000 0.207 46 D C 0.761 176.999 176.300 -0.102 0.000 0.966 46 D CA 0.902 54.872 54.000 -0.050 0.000 0.868 46 D CB 0.767 41.553 40.800 -0.023 0.000 0.943 46 D HN 0.466 nan 8.370 nan 0.000 0.514 47 V N -2.006 117.812 119.914 -0.160 0.000 3.012 47 V HA 0.587 4.709 4.120 0.003 0.000 0.307 47 V C -1.363 174.527 176.094 -0.341 0.000 1.166 47 V CA -1.081 61.015 62.300 -0.340 0.000 0.974 47 V CB 2.624 34.089 31.823 -0.597 0.000 1.040 47 V HN -0.152 nan 8.190 nan 0.000 0.428 48 N N 2.512 120.980 118.700 -0.387 0.000 2.576 48 N HA 0.504 5.247 4.740 0.003 0.000 0.269 48 N C -1.876 173.558 175.510 -0.127 0.000 1.058 48 N CA -0.167 52.757 53.050 -0.211 0.000 0.860 48 N CB 1.793 40.221 38.487 -0.099 0.000 1.249 48 N HN 0.754 nan 8.380 nan 0.000 0.525 49 Y N 0.148 120.489 120.300 0.068 0.000 2.567 49 Y HA 0.401 4.953 4.550 0.003 0.000 0.333 49 Y C 0.379 176.332 175.900 0.089 0.000 1.106 49 Y CA -1.068 57.099 58.100 0.111 0.000 1.157 49 Y CB 1.316 39.940 38.460 0.274 0.000 1.277 49 Y HN 0.314 nan 8.280 nan 0.000 0.490 50 D N 1.230 121.813 120.400 0.305 0.000 2.505 50 D HA 0.121 4.763 4.640 0.003 0.000 0.249 50 D C 0.495 176.909 176.300 0.190 0.000 1.082 50 D CA -0.391 53.709 54.000 0.166 0.000 0.839 50 D CB 2.135 42.999 40.800 0.107 0.000 1.317 50 D HN 0.505 nan 8.370 nan 0.000 0.497 51 L N 4.551 125.846 121.223 0.121 0.000 1.990 51 L HA -0.177 4.165 4.340 0.003 0.000 0.213 51 L C 1.976 178.951 176.870 0.174 0.000 1.072 51 L CA 1.875 56.795 54.840 0.132 0.000 0.755 51 L CB -0.482 41.564 42.059 -0.022 0.000 0.889 51 L HN 0.465 nan 8.230 nan 0.000 0.432 52 V N -0.251 119.747 119.914 0.140 0.000 2.270 52 V HA -0.259 3.863 4.120 0.003 0.000 0.245 52 V C 2.250 178.394 176.094 0.083 0.000 1.043 52 V CA 1.988 64.374 62.300 0.144 0.000 1.014 52 V CB -0.836 31.082 31.823 0.160 0.000 0.645 52 V HN 0.444 nan 8.190 nan 0.000 0.447 53 D N -0.024 120.410 120.400 0.057 0.000 2.144 53 D HA -0.126 4.516 4.640 0.003 0.000 0.200 53 D C 1.698 177.944 176.300 -0.089 0.000 0.978 53 D CA 1.345 55.347 54.000 0.003 0.000 0.833 53 D CB -0.198 40.612 40.800 0.017 0.000 0.961 53 D HN 0.463 nan 8.370 nan 0.000 0.470 54 D N -1.362 118.947 120.400 -0.153 0.000 2.392 54 D HA 0.063 4.705 4.640 0.003 0.000 0.206 54 D C 0.581 176.271 176.300 -1.017 0.000 1.046 54 D CA 0.210 53.874 54.000 -0.560 0.000 0.865 54 D CB 0.453 40.868 40.800 -0.641 0.000 0.969 54 D HN 0.226 nan 8.370 nan 0.000 0.509 55 F N -0.623 119.278 119.950 -0.081 0.000 2.880 55 F HA 0.283 4.812 4.527 0.003 0.000 0.328 55 F C 1.389 177.187 175.800 -0.004 0.000 1.146 55 F CA -0.313 57.651 58.000 -0.059 0.000 1.135 55 F CB 0.964 39.923 39.000 -0.068 0.000 1.151 55 F HN -0.085 nan 8.300 nan 0.000 0.523 56 G N 1.254 110.121 108.800 0.110 0.000 2.168 56 G HA2 -0.163 3.799 3.960 0.003 0.000 0.257 56 G HA3 -0.163 3.799 3.960 0.003 0.000 0.257 56 G C 0.587 175.570 174.900 0.138 0.000 0.997 56 G CA 0.088 45.247 45.100 0.098 0.000 0.708 56 G HN 0.716 nan 8.290 nan 0.000 0.520 57 A N -0.496 122.438 122.820 0.190 0.000 2.429 57 A HA 0.535 4.857 4.320 0.003 0.000 0.242 57 A C 0.615 178.328 177.584 0.215 0.000 1.088 57 A CA 0.680 52.861 52.037 0.240 0.000 0.784 57 A CB 0.347 19.543 19.000 0.327 0.000 1.038 57 A HN 0.886 nan 8.150 nan 0.000 0.501 58 N N -0.171 118.647 118.700 0.198 0.000 2.519 58 N HA 0.352 5.094 4.740 0.003 0.000 0.286 58 N C 0.342 175.824 175.510 -0.048 0.000 1.079 58 N CA 0.245 53.348 53.050 0.088 0.000 0.878 58 N CB 1.599 40.112 38.487 0.044 0.000 1.375 58 N HN 0.617 nan 8.380 nan 0.000 0.514 59 G N 1.818 110.511 108.800 -0.178 0.000 3.042 59 G HA2 0.000 3.962 3.960 0.003 0.000 0.212 59 G HA3 0.000 3.962 3.960 0.003 0.000 0.212 59 G C -0.074 174.635 174.900 -0.319 0.000 1.166 59 G CA -0.131 44.604 45.100 -0.607 0.000 0.767 59 G HN 0.524 nan 8.290 nan 0.000 0.546 60 N N 2.254 120.865 118.700 -0.148 0.000 2.443 60 N HA 0.431 5.173 4.740 0.003 0.000 0.269 60 N C -1.017 174.460 175.510 -0.056 0.000 0.985 60 N CA -0.126 52.872 53.050 -0.087 0.000 0.921 60 N CB 2.245 40.703 38.487 -0.049 0.000 1.195 60 N HN 0.442 nan 8.380 nan 0.000 0.492 61 D N -0.271 120.104 120.400 -0.041 0.000 9.878 61 D HA -0.178 4.464 4.640 0.003 0.000 0.340 61 D C -0.429 175.867 176.300 -0.008 0.000 3.009 61 D CA -0.120 53.865 54.000 -0.025 0.000 2.474 61 D CB -0.905 39.878 40.800 -0.029 0.000 1.288 61 D HN 0.335 nan 8.370 nan 0.000 0.984 62 T N -2.596 111.921 114.554 -0.062 0.000 3.085 62 T HA 0.430 4.782 4.350 0.003 0.000 0.264 62 T C 0.843 175.319 174.700 -0.373 0.000 1.019 62 T CA 0.521 62.497 62.100 -0.207 0.000 0.910 62 T CB -0.572 68.188 68.868 -0.180 0.000 1.059 62 T HN 0.956 nan 8.240 nan 0.000 0.542 63 S N 1.383 116.987 115.700 -0.160 0.000 2.576 63 S HA 0.220 4.692 4.470 0.003 0.000 0.272 63 S C -0.194 174.351 174.600 -0.091 0.000 1.352 63 S CA -0.624 57.509 58.200 -0.110 0.000 1.021 63 S CB 0.463 63.645 63.200 -0.030 0.000 0.887 63 S HN 0.294 nan 8.310 nan 0.000 0.542 64 D N 0.072 120.448 120.400 -0.040 0.000 2.317 64 D HA 0.194 4.836 4.640 0.003 0.000 0.252 64 D C -0.082 176.279 176.300 0.101 0.000 1.174 64 D CA -0.356 53.662 54.000 0.030 0.000 0.866 64 D CB 0.686 41.498 40.800 0.021 0.000 1.127 64 D HN 0.493 nan 8.370 nan 0.000 0.467 65 D N 2.193 122.692 120.400 0.165 0.000 2.349 65 D HA -0.006 4.636 4.640 0.003 0.000 0.214 65 D C 1.508 178.051 176.300 0.405 0.000 1.063 65 D CA 0.072 54.236 54.000 0.273 0.000 0.847 65 D CB 0.502 41.472 40.800 0.284 0.000 0.933 65 D HN 0.269 nan 8.370 nan 0.000 0.513 66 S N 1.611 117.509 115.700 0.329 0.000 2.369 66 S HA -0.275 4.197 4.470 0.003 0.000 0.225 66 S C 1.829 176.504 174.600 0.125 0.000 1.043 66 S CA 1.613 59.954 58.200 0.235 0.000 1.074 66 S CB -0.427 62.850 63.200 0.127 0.000 0.962 66 S HN 0.363 nan 8.310 nan 0.000 0.433 67 N N 1.340 120.098 118.700 0.096 0.000 2.149 67 N HA -0.114 4.628 4.740 0.003 0.000 0.188 67 N C 1.538 177.078 175.510 0.051 0.000 1.019 67 N CA 1.384 54.468 53.050 0.056 0.000 0.857 67 N CB -0.341 38.178 38.487 0.053 0.000 0.997 67 N HN 0.396 nan 8.380 nan 0.000 0.426 68 A N -0.008 122.872 122.820 0.100 0.000 1.874 68 A HA 0.012 4.334 4.320 0.003 0.000 0.214 68 A C 2.051 179.623 177.584 -0.019 0.000 1.189 68 A CA 0.856 52.950 52.037 0.095 0.000 0.615 68 A CB -0.867 18.239 19.000 0.177 0.000 0.830 68 A HN 0.353 nan 8.150 nan 0.000 0.443 69 L N -0.256 120.972 121.223 0.009 0.000 2.012 69 L HA -0.209 4.133 4.340 0.003 0.000 0.210 69 L C 2.473 179.225 176.870 -0.197 0.000 1.073 69 L CA 2.757 57.502 54.840 -0.159 0.000 0.748 69 L CB -0.953 40.891 42.059 -0.359 0.000 0.891 69 L HN 0.479 nan 8.230 nan 0.000 0.431 70 Q N -0.253 119.473 119.800 -0.124 0.000 2.061 70 Q HA -0.202 4.140 4.340 0.003 0.000 0.204 70 Q C 2.423 178.325 176.000 -0.164 0.000 0.984 70 Q CA 1.884 57.616 55.803 -0.119 0.000 0.846 70 Q CB -0.217 28.482 28.738 -0.065 0.000 0.902 70 Q HN 0.434 nan 8.270 nan 0.000 0.421 71 R N -0.650 119.749 120.500 -0.169 0.000 2.105 71 R HA -0.108 4.234 4.340 0.003 0.000 0.239 71 R C 2.160 178.147 176.300 -0.521 0.000 1.135 71 R CA 1.083 57.059 56.100 -0.208 0.000 0.967 71 R CB -0.425 29.833 30.300 -0.070 0.000 0.861 71 R HN 0.349 nan 8.270 nan 0.000 0.442 72 A N 1.238 123.564 122.820 -0.824 0.000 1.873 72 A HA -0.134 4.188 4.320 0.003 0.000 0.215 72 A C 2.131 179.379 177.584 -0.560 0.000 1.186 72 A CA 1.135 52.360 52.037 -1.352 0.000 0.616 72 A CB -0.450 17.969 19.000 -0.968 0.000 0.823 72 A HN 0.164 nan 8.150 nan 0.000 0.442 73 I N 0.400 120.774 120.570 -0.327 0.000 2.163 73 I HA -0.306 3.866 4.170 0.003 0.000 0.243 73 I C 2.081 178.135 176.117 -0.106 0.000 1.085 73 I CA 1.393 62.597 61.300 -0.160 0.000 1.347 73 I CB -0.555 37.372 38.000 -0.122 0.000 1.044 73 I HN 0.320 nan 8.210 nan 0.000 0.408 74 N N 1.245 119.873 118.700 -0.119 0.000 2.120 74 N HA -0.148 4.594 4.740 0.003 0.000 0.188 74 N C 1.899 177.399 175.510 -0.017 0.000 1.024 74 N CA 1.677 54.692 53.050 -0.059 0.000 0.852 74 N CB -0.488 37.968 38.487 -0.052 0.000 1.003 74 N HN 0.389 nan 8.380 nan 0.000 0.424 75 A N 1.114 123.918 122.820 -0.027 0.000 1.898 75 A HA -0.019 4.303 4.320 0.003 0.000 0.216 75 A C 2.327 180.010 177.584 0.165 0.000 1.181 75 A CA 0.830 52.927 52.037 0.100 0.000 0.620 75 A CB -0.560 18.559 19.000 0.198 0.000 0.819 75 A HN 0.202 nan 8.150 nan 0.000 0.442 76 I N -1.137 119.514 120.570 0.134 0.000 2.353 76 I HA -0.153 4.019 4.170 0.003 0.000 0.248 76 I C 2.692 178.854 176.117 0.076 0.000 1.119 76 I CA 1.339 62.722 61.300 0.139 0.000 1.417 76 I CB -0.175 37.887 38.000 0.104 0.000 1.078 76 I HN 0.331 nan 8.210 nan 0.000 0.421 77 S N 0.528 116.254 115.700 0.042 0.000 2.423 77 S HA -0.079 4.393 4.470 0.003 0.000 0.231 77 S C 2.069 176.689 174.600 0.034 0.000 1.014 77 S CA 1.044 59.262 58.200 0.029 0.000 0.965 77 S CB -0.151 63.053 63.200 0.007 0.000 0.785 77 S HN 0.321 nan 8.310 nan 0.000 0.495 78 R N 0.604 121.129 120.500 0.043 0.000 2.189 78 R HA 0.097 4.439 4.340 0.003 0.000 0.218 78 R C 0.267 176.593 176.300 0.044 0.000 1.074 78 R CA 0.558 56.682 56.100 0.041 0.000 0.991 78 R CB -0.001 30.327 30.300 0.047 0.000 0.883 78 R HN 0.163 nan 8.270 nan 0.000 0.457 79 K N 1.253 121.687 120.400 0.056 0.000 2.368 79 K HA 0.057 4.379 4.320 0.003 0.000 0.282 79 K C -1.782 174.838 176.600 0.035 0.000 1.035 79 K CA -1.558 54.757 56.287 0.047 0.000 0.973 79 K CB 0.687 33.217 32.500 0.049 0.000 0.957 79 K HN -0.161 nan 8.250 nan 0.000 0.474 80 P HA -0.131 nan 4.420 nan 0.000 0.216 80 P C 0.380 177.694 177.300 0.024 0.000 1.150 80 P CA 1.356 64.469 63.100 0.022 0.000 0.843 80 P CB 0.356 32.065 31.700 0.015 0.000 0.787 81 N N -1.679 117.035 118.700 0.023 0.000 2.236 81 N HA 0.122 4.864 4.740 0.003 0.000 0.196 81 N C 1.201 176.739 175.510 0.047 0.000 1.114 81 N CA 0.917 53.983 53.050 0.027 0.000 0.859 81 N CB 0.602 39.094 38.487 0.009 0.000 0.982 81 N HN 0.094 nan 8.380 nan 0.000 0.493 82 G N 0.389 109.218 108.800 0.049 0.000 2.564 82 G HA2 -0.046 3.916 3.960 0.003 0.000 0.273 82 G HA3 -0.046 3.916 3.960 0.003 0.000 0.273 82 G C 0.119 175.051 174.900 0.053 0.000 1.242 82 G CA -0.070 45.070 45.100 0.068 0.000 0.951 82 G HN 0.710 nan 8.290 nan 0.000 0.564 83 G N -3.067 105.798 108.800 0.109 0.000 2.323 83 G HA2 0.764 4.726 3.960 0.003 0.000 0.291 83 G HA3 0.764 4.726 3.960 0.003 0.000 0.291 83 G C -0.298 174.669 174.900 0.111 0.000 1.278 83 G CA 0.815 45.947 45.100 0.053 0.000 0.860 83 G HN 2.518 nan 8.290 nan 0.000 0.504 84 T N -2.079 112.484 114.554 0.015 0.000 2.918 84 T HA 0.742 5.094 4.350 0.003 0.000 0.286 84 T C -0.968 173.737 174.700 0.008 0.000 1.026 84 T CA -0.644 61.472 62.100 0.026 0.000 1.031 84 T CB 1.911 70.773 68.868 -0.010 0.000 1.046 84 T HN 1.405 nan 8.240 nan 0.000 0.479 85 L N 2.576 123.791 121.223 -0.014 0.000 2.381 85 L HA 0.741 5.083 4.340 0.003 0.000 0.274 85 L C -1.335 175.489 176.870 -0.077 0.000 0.988 85 L CA -1.034 53.803 54.840 -0.004 0.000 0.824 85 L CB 1.698 43.726 42.059 -0.052 0.000 1.263 85 L HN 0.852 nan 8.230 nan 0.000 0.410 86 L N 5.986 127.189 121.223 -0.033 0.000 2.307 86 L HA 0.616 4.958 4.340 0.003 0.000 0.282 86 L C -0.948 175.858 176.870 -0.107 0.000 1.051 86 L CA 0.060 54.855 54.840 -0.074 0.000 0.804 86 L CB 1.139 43.187 42.059 -0.019 0.000 1.197 86 L HN 0.571 nan 8.230 nan 0.000 0.431 87 I N 7.622 128.080 120.570 -0.187 0.000 2.328 87 I HA 0.381 4.553 4.170 0.003 0.000 0.287 87 I C -2.114 173.931 176.117 -0.120 0.000 1.012 87 I CA -1.769 59.391 61.300 -0.233 0.000 1.195 87 I CB 1.359 39.128 38.000 -0.384 0.000 1.350 87 I HN 0.531 nan 8.210 nan 0.000 0.464 88 P HA 0.159 nan 4.420 nan 0.000 0.278 88 P C -0.878 176.538 177.300 0.194 0.000 1.258 88 P CA -0.707 62.443 63.100 0.084 0.000 0.811 88 P CB 0.581 32.341 31.700 0.100 0.000 1.063 89 N N -0.164 118.626 118.700 0.149 0.000 2.219 89 N HA 0.265 5.007 4.740 0.003 0.000 0.263 89 N C 0.877 176.482 175.510 0.158 0.000 1.269 89 N CA 1.369 54.510 53.050 0.152 0.000 0.831 89 N CB -0.399 38.145 38.487 0.094 0.000 1.059 89 N HN 0.765 nan 8.380 nan 0.000 0.475 90 G N 0.135 109.001 108.800 0.110 0.000 2.317 90 G HA2 0.285 4.247 3.960 0.003 0.000 0.293 90 G HA3 0.285 4.247 3.960 0.003 0.000 0.293 90 G C -1.593 173.132 174.900 -0.291 0.000 1.287 90 G CA -0.700 44.303 45.100 -0.160 0.000 0.850 90 G HN 0.384 nan 8.290 nan 0.000 0.515 91 T N 0.841 115.056 114.554 -0.565 0.000 2.809 91 T HA 0.670 5.023 4.350 0.003 0.000 0.284 91 T C -1.364 172.907 174.700 -0.715 0.000 0.992 91 T CA -0.038 61.799 62.100 -0.440 0.000 0.957 91 T CB 0.850 69.579 68.868 -0.230 0.000 0.942 91 T HN 0.393 nan 8.240 nan 0.000 0.439 92 Y N 1.036 121.172 120.300 -0.273 0.000 2.509 92 Y HA 0.563 5.115 4.550 0.003 0.000 0.341 92 Y C 0.218 175.709 175.900 -0.682 0.000 1.038 92 Y CA -1.142 56.680 58.100 -0.462 0.000 1.089 92 Y CB 1.403 39.462 38.460 -0.669 0.000 1.241 92 Y HN 0.639 nan 8.280 nan 0.000 0.468 93 H N 1.684 120.514 119.070 -0.400 0.000 2.539 93 H HA 0.560 5.118 4.556 0.004 0.000 0.332 93 H C -1.472 173.661 175.328 -0.324 0.000 1.031 93 H CA -0.670 55.215 56.048 -0.270 0.000 1.206 93 H CB 0.783 30.485 29.762 -0.101 0.000 1.446 93 H HN 0.366 nan 8.280 nan 0.000 0.496 94 F N 2.275 122.283 119.950 0.098 0.000 2.588 94 F HA 0.613 5.142 4.527 0.003 0.000 0.314 94 F C -0.941 174.789 175.800 -0.116 0.000 1.069 94 F CA -1.068 56.935 58.000 0.006 0.000 0.931 94 F CB 1.702 40.698 39.000 -0.005 0.000 1.260 94 F HN 0.296 nan 8.300 nan 0.000 0.465 95 L N 0.499 121.764 121.223 0.069 0.000 2.592 95 L HA 0.614 4.956 4.340 0.003 0.000 0.258 95 L C 0.097 176.900 176.870 -0.112 0.000 0.926 95 L CA -0.026 54.751 54.840 -0.106 0.000 0.885 95 L CB 2.252 44.215 42.059 -0.159 0.000 1.380 95 L HN 0.786 nan 8.230 nan 0.000 0.415 96 G N 3.607 112.313 108.800 -0.157 0.000 2.305 96 G HA2 -0.281 3.681 3.960 0.003 0.000 0.287 96 G HA3 -0.281 3.681 3.960 0.003 0.000 0.287 96 G C 0.064 174.917 174.900 -0.077 0.000 1.036 96 G CA 0.601 45.632 45.100 -0.115 0.000 0.887 96 G HN 0.472 nan 8.290 nan 0.000 0.505 97 I N 0.249 120.780 120.570 -0.066 0.000 2.634 97 I HA 0.224 4.396 4.170 0.003 0.000 0.284 97 I C 0.531 176.638 176.117 -0.017 0.000 1.124 97 I CA 0.237 61.527 61.300 -0.018 0.000 1.417 97 I CB 1.012 39.028 38.000 0.026 0.000 1.396 97 I HN 0.095 nan 8.210 nan 0.000 0.571 98 Q N 6.771 126.545 119.800 -0.044 0.000 2.400 98 Q HA 0.406 4.748 4.340 0.003 0.000 0.255 98 Q C -0.601 175.343 176.000 -0.093 0.000 1.008 98 Q CA -0.737 55.026 55.803 -0.067 0.000 0.841 98 Q CB 1.470 30.168 28.738 -0.066 0.000 1.220 98 Q HN 0.462 nan 8.270 nan 0.000 0.474 99 M N 1.502 121.014 119.600 -0.147 0.000 2.245 99 M HA 0.226 4.708 4.480 0.003 0.000 0.330 99 M C 0.420 176.595 176.300 -0.209 0.000 1.098 99 M CA 0.730 55.890 55.300 -0.234 0.000 1.172 99 M CB 0.022 32.252 32.600 -0.617 0.000 1.467 99 M HN 0.311 nan 8.290 nan 0.000 0.454 100 K N 0.033 120.347 120.400 -0.143 0.000 2.372 100 K HA 0.509 4.832 4.320 0.003 0.000 0.251 100 K C -0.535 176.041 176.600 -0.040 0.000 1.055 100 K CA -0.788 55.446 56.287 -0.089 0.000 0.879 100 K CB 1.817 34.284 32.500 -0.054 0.000 1.384 100 K HN 0.530 nan 8.250 nan 0.000 0.465 101 S N 0.855 116.544 115.700 -0.018 0.000 2.580 101 S HA 0.081 4.553 4.470 0.003 0.000 0.274 101 S C 0.026 174.645 174.600 0.033 0.000 1.329 101 S CA -0.117 58.094 58.200 0.018 0.000 1.036 101 S CB 0.078 63.286 63.200 0.013 0.000 0.919 101 S HN 0.761 nan 8.310 nan 0.000 0.515 102 N N -0.887 117.841 118.700 0.047 0.000 2.714 102 N HA -0.151 4.591 4.740 0.003 0.000 0.250 102 N C -0.970 174.517 175.510 -0.039 0.000 1.117 102 N CA 0.205 53.290 53.050 0.059 0.000 0.719 102 N CB -1.213 37.334 38.487 0.100 0.000 1.081 102 N HN 0.213 nan 8.380 nan 0.000 0.557 103 V N 1.097 120.906 119.914 -0.175 0.000 2.435 103 V HA 0.294 4.416 4.120 0.003 0.000 0.290 103 V C 0.103 175.884 176.094 -0.520 0.000 1.030 103 V CA -0.490 61.713 62.300 -0.162 0.000 0.881 103 V CB 1.461 33.303 31.823 0.033 0.000 0.983 103 V HN 0.213 nan 8.190 nan 0.000 0.445 104 H N 5.264 124.300 119.070 -0.056 0.000 2.970 104 H HA 0.480 5.038 4.556 0.003 0.000 0.315 104 H C -0.723 174.477 175.328 -0.214 0.000 0.992 104 H CA -0.353 55.598 56.048 -0.161 0.000 1.363 104 H CB 1.733 31.440 29.762 -0.092 0.000 1.532 104 H HN 0.475 nan 8.280 nan 0.000 0.514 105 I N 4.092 124.486 120.570 -0.293 0.000 2.331 105 I HA 0.243 4.415 4.170 0.003 0.000 0.292 105 I C 0.202 176.057 176.117 -0.436 0.000 0.998 105 I CA -0.541 60.492 61.300 -0.444 0.000 1.267 105 I CB 0.708 38.236 38.000 -0.788 0.000 1.386 105 I HN 0.234 nan 8.210 nan 0.000 0.476 106 R N 5.843 126.148 120.500 -0.326 0.000 2.534 106 R HA 0.638 4.980 4.340 0.003 0.000 0.301 106 R C -1.240 174.905 176.300 -0.258 0.000 0.961 106 R CA -0.862 55.101 56.100 -0.229 0.000 0.871 106 R CB 2.217 32.452 30.300 -0.108 0.000 1.170 106 R HN 0.296 nan 8.270 nan 0.000 0.446 107 V N 2.553 122.342 119.914 -0.208 0.000 2.409 107 V HA 0.255 4.377 4.120 0.003 0.000 0.291 107 V C 0.489 176.575 176.094 -0.015 0.000 1.020 107 V CA -0.897 61.261 62.300 -0.236 0.000 0.848 107 V CB 1.890 33.341 31.823 -0.621 0.000 0.990 107 V HN 0.641 nan 8.190 nan 0.000 0.430 108 E N 1.784 121.983 120.200 -0.002 0.000 2.425 108 E HA 0.048 4.400 4.350 0.003 0.000 0.258 108 E C 1.111 177.798 176.600 0.146 0.000 1.151 108 E CA 0.536 56.980 56.400 0.073 0.000 0.958 108 E CB 0.682 30.421 29.700 0.066 0.000 0.968 108 E HN 0.886 nan 8.360 nan 0.000 0.451 109 S N 0.577 116.363 115.700 0.144 0.000 2.461 109 S HA -0.104 4.368 4.470 0.003 0.000 0.228 109 S C 0.912 175.614 174.600 0.170 0.000 1.005 109 S CA 0.741 59.045 58.200 0.173 0.000 0.942 109 S CB 0.262 63.537 63.200 0.124 0.000 0.776 109 S HN 0.432 nan 8.310 nan 0.000 0.514 110 D N 1.369 121.853 120.400 0.139 0.000 2.722 110 D HA 0.364 5.006 4.640 0.003 0.000 0.239 110 D C -0.836 175.550 176.300 0.142 0.000 1.249 110 D CA -0.169 53.905 54.000 0.123 0.000 0.830 110 D CB 0.493 41.344 40.800 0.087 0.000 1.025 110 D HN 0.159 nan 8.370 nan 0.000 0.486 111 V N 1.225 121.257 119.914 0.198 0.000 2.481 111 V HA 0.380 4.503 4.120 0.003 0.000 0.286 111 V C 0.451 176.686 176.094 0.235 0.000 1.042 111 V CA -0.569 61.861 62.300 0.217 0.000 0.928 111 V CB 1.954 33.884 31.823 0.177 0.000 0.986 111 V HN 0.059 nan 8.190 nan 0.000 0.462 112 I N 5.779 126.452 120.570 0.171 0.000 2.406 112 I HA 0.480 4.652 4.170 0.003 0.000 0.290 112 I C -0.589 175.597 176.117 0.115 0.000 0.999 112 I CA -0.357 61.028 61.300 0.141 0.000 1.124 112 I CB 1.821 39.851 38.000 0.049 0.000 1.289 112 I HN 0.404 nan 8.210 nan 0.000 0.441 113 I N 6.763 127.432 120.570 0.165 0.000 2.377 113 I HA 0.375 4.547 4.170 0.003 0.000 0.293 113 I C -0.252 175.879 176.117 0.025 0.000 0.987 113 I CA -0.482 60.882 61.300 0.106 0.000 1.185 113 I CB 1.404 39.590 38.000 0.310 0.000 1.341 113 I HN 0.484 nan 8.210 nan 0.000 0.455 114 K N 6.949 127.262 120.400 -0.145 0.000 2.395 114 K HA 0.539 4.861 4.320 0.003 0.000 0.247 114 K C -2.683 173.906 176.600 -0.019 0.000 0.973 114 K CA -1.754 54.483 56.287 -0.083 0.000 0.828 114 K CB 2.209 34.547 32.500 -0.269 0.000 1.272 114 K HN 0.220 nan 8.250 nan 0.000 0.439 115 P HA 0.066 nan 4.420 nan 0.000 0.287 115 P C -0.768 176.610 177.300 0.130 0.000 1.281 115 P CA -0.323 62.813 63.100 0.060 0.000 0.781 115 P CB 0.593 32.287 31.700 -0.010 0.000 0.903 116 T N 4.072 118.695 114.554 0.114 0.000 2.934 116 T HA -0.040 4.312 4.350 0.003 0.000 0.306 116 T C 0.136 174.894 174.700 0.096 0.000 1.042 116 T CA -0.145 62.036 62.100 0.134 0.000 1.145 116 T CB 0.229 69.129 68.868 0.053 0.000 0.982 116 T HN 0.452 nan 8.240 nan 0.000 0.544 117 W N 4.926 126.205 121.300 -0.035 0.000 2.308 117 W HA 0.145 4.807 4.660 0.004 0.000 0.324 117 W C -0.354 176.109 176.519 -0.095 0.000 1.387 117 W CA -0.502 56.811 57.345 -0.055 0.000 1.250 117 W CB 0.220 29.661 29.460 -0.031 0.000 1.257 117 W HN 0.498 nan 8.180 nan 0.000 0.554 118 N N 4.438 122.636 118.700 -0.838 0.000 2.448 118 N HA 0.225 4.967 4.740 0.003 0.000 0.279 118 N C 0.486 175.233 175.510 -1.271 0.000 1.025 118 N CA -0.259 52.242 53.050 -0.915 0.000 0.898 118 N CB 1.531 39.560 38.487 -0.763 0.000 1.303 118 N HN 0.608 nan 8.380 nan 0.000 0.495 119 G N 1.626 109.668 108.800 -1.264 0.000 3.061 119 G HA2 -0.142 3.820 3.960 0.003 0.000 0.208 119 G HA3 -0.142 3.820 3.960 0.003 0.000 0.208 119 G C 0.787 175.494 174.900 -0.321 0.000 1.175 119 G CA 0.216 44.790 45.100 -0.876 0.000 0.812 119 G HN 0.734 nan 8.290 nan 0.000 0.523 120 D N -0.440 119.818 120.400 -0.238 0.000 2.371 120 D HA 0.106 4.748 4.640 0.003 0.000 0.221 120 D C 1.859 178.119 176.300 -0.067 0.000 0.986 120 D CA 0.747 54.689 54.000 -0.096 0.000 0.899 120 D CB -0.493 40.275 40.800 -0.053 0.000 0.902 120 D HN 0.382 nan 8.370 nan 0.000 0.530 121 G N -0.233 108.515 108.800 -0.086 0.000 2.205 121 G HA2 -0.343 3.619 3.960 0.003 0.000 0.261 121 G HA3 -0.343 3.619 3.960 0.003 0.000 0.261 121 G C 0.371 175.179 174.900 -0.154 0.000 0.980 121 G CA 0.510 45.561 45.100 -0.081 0.000 0.632 121 G HN 0.541 nan 8.290 nan 0.000 0.533 122 K N 0.152 120.401 120.400 -0.252 0.000 2.127 122 K HA 0.416 4.738 4.320 0.003 0.000 0.240 122 K C 0.086 176.266 176.600 -0.700 0.000 1.024 122 K CA -0.802 55.278 56.287 -0.344 0.000 0.918 122 K CB 0.243 32.619 32.500 -0.207 0.000 1.108 122 K HN 0.086 nan 8.250 nan 0.000 0.485 123 N N 1.742 120.182 118.700 -0.433 0.000 2.430 123 N HA 0.126 4.868 4.740 0.003 0.000 0.265 123 N C -0.906 174.324 175.510 -0.468 0.000 1.100 123 N CA 0.077 52.886 53.050 -0.403 0.000 0.961 123 N CB 0.458 38.801 38.487 -0.239 0.000 1.075 123 N HN 0.426 nan 8.380 nan 0.000 0.478 124 H N 0.770 119.686 119.070 -0.257 0.000 2.731 124 H HA 0.620 5.178 4.556 0.003 0.000 0.368 124 H C -0.275 174.892 175.328 -0.267 0.000 1.168 124 H CA -0.894 55.011 56.048 -0.237 0.000 1.181 124 H CB 1.733 31.375 29.762 -0.200 0.000 1.743 124 H HN 0.252 nan 8.280 nan 0.000 0.547 125 R N 0.892 121.336 120.500 -0.094 0.000 2.744 125 R HA 0.218 4.560 4.340 0.003 0.000 0.279 125 R C -0.159 175.983 176.300 -0.262 0.000 0.977 125 R CA -0.695 55.303 56.100 -0.171 0.000 0.906 125 R CB 1.432 31.639 30.300 -0.156 0.000 1.197 125 R HN 0.383 nan 8.270 nan 0.000 0.463 126 L N 0.951 121.917 121.223 -0.429 0.000 2.005 126 L HA 0.118 4.460 4.340 0.003 0.000 0.207 126 L C -0.021 176.258 176.870 -0.984 0.000 1.072 126 L CA 1.768 56.092 54.840 -0.860 0.000 0.744 126 L CB -0.077 41.171 42.059 -1.351 0.000 0.895 126 L HN 0.441 nan 8.230 nan 0.000 0.433 127 F N -1.191 118.548 119.950 -0.352 0.000 2.529 127 F HA 0.463 4.992 4.527 0.003 0.000 0.320 127 F C -0.045 175.635 175.800 -0.200 0.000 1.118 127 F CA -1.317 56.467 58.000 -0.359 0.000 0.915 127 F CB 1.058 39.638 39.000 -0.700 0.000 1.161 127 F HN -0.159 nan 8.300 nan 0.000 0.445 128 E N 2.503 122.722 120.200 0.030 0.000 2.176 128 E HA 0.562 4.914 4.350 0.003 0.000 0.267 128 E C -1.320 175.244 176.600 -0.060 0.000 0.893 128 E CA -0.798 55.597 56.400 -0.008 0.000 0.761 128 E CB 2.950 32.623 29.700 -0.045 0.000 1.133 128 E HN 0.345 nan 8.360 nan 0.000 0.409 129 V N 1.808 121.675 119.914 -0.078 0.000 2.304 129 V HA 0.367 4.489 4.120 0.003 0.000 0.278 129 V C 0.918 176.897 176.094 -0.191 0.000 1.018 129 V CA -0.265 61.895 62.300 -0.233 0.000 0.814 129 V CB 0.798 32.408 31.823 -0.356 0.000 1.021 129 V HN 1.022 nan 8.190 nan 0.000 0.440 130 G N 3.651 112.346 108.800 -0.175 0.000 2.225 130 G HA2 -0.236 3.726 3.960 0.003 0.000 0.267 130 G HA3 -0.236 3.726 3.960 0.003 0.000 0.267 130 G C 0.557 175.418 174.900 -0.066 0.000 1.024 130 G CA 0.513 45.541 45.100 -0.119 0.000 0.784 130 G HN 0.673 nan 8.290 nan 0.000 0.507 131 V N -0.153 119.728 119.914 -0.056 0.000 2.379 131 V HA -0.083 4.039 4.120 0.003 0.000 0.245 131 V C 1.992 178.070 176.094 -0.027 0.000 1.044 131 V CA 2.157 64.441 62.300 -0.028 0.000 1.036 131 V CB -0.228 31.577 31.823 -0.030 0.000 0.664 131 V HN 0.607 nan 8.190 nan 0.000 0.453 132 N N 0.621 119.296 118.700 -0.042 0.000 2.177 132 N HA 0.123 4.865 4.740 0.003 0.000 0.218 132 N C -0.199 175.285 175.510 -0.043 0.000 1.182 132 N CA 0.145 53.173 53.050 -0.036 0.000 0.882 132 N CB 0.669 39.133 38.487 -0.037 0.000 1.052 132 N HN 0.695 nan 8.380 nan 0.000 0.519 133 N N -0.021 118.644 118.700 -0.058 0.000 3.378 133 N HA 0.274 5.016 4.740 0.003 0.000 0.294 133 N C -1.443 174.014 175.510 -0.088 0.000 1.544 133 N CA -0.555 52.454 53.050 -0.068 0.000 0.872 133 N CB 0.758 39.206 38.487 -0.065 0.000 1.670 133 N HN -0.201 nan 8.380 nan 0.000 0.551 134 I N 0.876 121.391 120.570 -0.093 0.000 2.330 134 I HA 0.353 4.525 4.170 0.003 0.000 0.289 134 I C -0.522 175.543 176.117 -0.086 0.000 1.001 134 I CA -1.102 60.135 61.300 -0.106 0.000 1.193 134 I CB 1.562 39.492 38.000 -0.116 0.000 1.345 134 I HN 0.177 nan 8.210 nan 0.000 0.461 135 V N 7.218 127.076 119.914 -0.093 0.000 2.394 135 V HA 0.458 4.580 4.120 0.003 0.000 0.282 135 V C 0.090 176.179 176.094 -0.008 0.000 1.031 135 V CA -0.654 61.599 62.300 -0.078 0.000 0.881 135 V CB 1.343 33.064 31.823 -0.169 0.000 0.982 135 V HN 0.585 nan 8.190 nan 0.000 0.451 136 R N 3.632 124.149 120.500 0.029 0.000 2.534 136 R HA 0.448 4.790 4.340 0.003 0.000 0.301 136 R C -0.282 176.100 176.300 0.137 0.000 0.961 136 R CA -0.960 55.189 56.100 0.082 0.000 0.871 136 R CB 0.900 31.230 30.300 0.051 0.000 1.170 136 R HN 0.925 nan 8.270 nan 0.000 0.446 137 N N 1.281 120.111 118.700 0.215 0.000 2.471 137 N HA -0.259 4.483 4.740 0.003 0.000 0.286 137 N C -1.343 174.327 175.510 0.267 0.000 1.327 137 N CA 0.450 53.671 53.050 0.285 0.000 0.657 137 N CB -0.719 37.907 38.487 0.232 0.000 0.901 137 N HN 0.533 nan 8.380 nan 0.000 0.531 138 F N 1.617 121.655 119.950 0.147 0.000 2.591 138 F HA 0.744 5.273 4.527 0.004 0.000 0.309 138 F C -0.908 174.930 175.800 0.063 0.000 1.098 138 F CA -0.345 57.625 58.000 -0.050 0.000 0.937 138 F CB 1.707 40.689 39.000 -0.030 0.000 1.250 138 F HN 0.181 nan 8.300 nan 0.000 0.447 139 S N 4.314 119.429 115.700 -0.975 0.000 2.546 139 S HA 0.764 5.236 4.470 0.003 0.000 0.274 139 S C -1.732 172.377 174.600 -0.818 0.000 1.121 139 S CA -0.663 57.119 58.200 -0.697 0.000 0.887 139 S CB 2.141 65.273 63.200 -0.113 0.000 1.094 139 S HN 0.734 nan 8.310 nan 0.000 0.474 140 F N 1.542 121.144 119.950 -0.581 0.000 2.671 140 F HA 0.606 5.134 4.527 0.003 0.000 0.332 140 F C -0.728 175.055 175.800 -0.029 0.000 1.189 140 F CA -0.200 57.624 58.000 -0.293 0.000 0.988 140 F CB 1.882 40.800 39.000 -0.136 0.000 1.258 140 F HN 0.822 nan 8.300 nan 0.000 0.471 141 Q N 3.937 123.799 119.800 0.104 0.000 2.274 141 Q HA 0.607 4.949 4.340 0.003 0.000 0.268 141 Q C -0.437 175.734 176.000 0.285 0.000 1.015 141 Q CA -0.810 55.123 55.803 0.217 0.000 0.775 141 Q CB 2.026 30.803 28.738 0.065 0.000 1.256 141 Q HN 0.899 nan 8.270 nan 0.000 0.442 142 G N 3.666 112.777 108.800 0.519 0.000 2.406 142 G HA2 0.402 4.364 3.960 0.003 0.000 0.251 142 G HA3 0.402 4.364 3.960 0.003 0.000 0.251 142 G C -0.501 174.554 174.900 0.259 0.000 1.271 142 G CA -0.351 45.065 45.100 0.527 0.000 0.859 142 G HN 0.586 nan 8.290 nan 0.000 0.540 143 L N 1.856 123.201 121.223 0.203 0.000 2.379 143 L HA 0.632 4.974 4.340 0.003 0.000 0.269 143 L C 1.414 178.355 176.870 0.119 0.000 1.084 143 L CA 0.297 55.210 54.840 0.122 0.000 0.802 143 L CB 1.088 43.196 42.059 0.082 0.000 1.175 143 L HN 0.975 nan 8.230 nan 0.000 0.448 144 G N 1.930 110.779 108.800 0.083 0.000 2.556 144 G HA2 -0.375 3.587 3.960 0.003 0.000 0.283 144 G HA3 -0.375 3.587 3.960 0.003 0.000 0.283 144 G C 0.410 175.354 174.900 0.072 0.000 1.177 144 G CA 0.708 45.851 45.100 0.071 0.000 0.978 144 G HN 0.815 nan 8.290 nan 0.000 0.554 145 N N 2.225 120.967 118.700 0.071 0.000 2.461 145 N HA 0.416 5.158 4.740 0.003 0.000 0.188 145 N C 0.852 176.403 175.510 0.068 0.000 1.134 145 N CA 0.958 54.042 53.050 0.058 0.000 0.878 145 N CB 0.231 38.747 38.487 0.047 0.000 0.972 145 N HN 1.676 nan 8.380 nan 0.000 0.456 146 G N 0.665 109.535 108.800 0.117 0.000 2.619 146 G HA2 -0.138 3.824 3.960 0.003 0.000 0.686 146 G HA3 -0.138 3.824 3.960 0.003 0.000 0.686 146 G C -0.647 174.383 174.900 0.216 0.000 1.256 146 G CA -0.707 44.480 45.100 0.145 0.000 0.826 146 G HN 0.193 nan 8.290 nan 0.000 0.619 147 F N -1.049 119.028 119.950 0.212 0.000 2.525 147 F HA 0.934 5.463 4.527 0.004 0.000 0.346 147 F C -0.090 175.829 175.800 0.200 0.000 1.072 147 F CA -1.815 56.297 58.000 0.186 0.000 1.033 147 F CB 1.392 40.501 39.000 0.183 0.000 1.324 147 F HN 0.696 nan 8.300 nan 0.000 0.491 148 L N 1.587 123.030 121.223 0.366 0.000 2.356 148 L HA 0.665 5.007 4.340 0.003 0.000 0.277 148 L C -1.428 175.601 176.870 0.264 0.000 0.996 148 L CA -0.669 54.289 54.840 0.196 0.000 0.822 148 L CB 1.797 43.931 42.059 0.125 0.000 1.256 148 L HN 0.589 nan 8.230 nan 0.000 0.413 149 V N 4.202 124.200 119.914 0.140 0.000 2.385 149 V HA 0.344 4.466 4.120 0.003 0.000 0.269 149 V C -0.579 175.447 176.094 -0.113 0.000 1.043 149 V CA -0.349 61.979 62.300 0.047 0.000 0.906 149 V CB 1.144 32.946 31.823 -0.035 0.000 0.995 149 V HN 0.713 nan 8.190 nan 0.000 0.467 150 D N 3.841 124.234 120.400 -0.010 0.000 2.344 150 D HA 0.419 5.061 4.640 0.003 0.000 0.239 150 D C -0.059 176.392 176.300 0.251 0.000 1.064 150 D CA -0.390 53.632 54.000 0.037 0.000 0.829 150 D CB 1.307 42.142 40.800 0.057 0.000 1.129 150 D HN 0.268 nan 8.370 nan 0.000 0.506 151 F N 2.072 122.050 119.950 0.047 0.000 2.724 151 F HA 0.260 4.789 4.527 0.004 0.000 0.306 151 F C 2.062 177.891 175.800 0.047 0.000 1.100 151 F CA -0.232 57.799 58.000 0.051 0.000 1.255 151 F CB -0.088 38.947 39.000 0.059 0.000 1.072 151 F HN 0.345 nan 8.300 nan 0.000 0.589 152 K N 0.609 121.136 120.400 0.212 0.000 2.127 152 K HA -0.190 4.132 4.320 0.003 0.000 0.208 152 K C 0.701 177.361 176.600 0.100 0.000 1.047 152 K CA 1.903 58.268 56.287 0.130 0.000 0.927 152 K CB -0.193 32.356 32.500 0.082 0.000 0.716 152 K HN 0.225 nan 8.250 nan 0.000 0.450 153 D N -0.691 119.765 120.400 0.092 0.000 2.615 153 D HA 0.019 4.661 4.640 0.003 0.000 0.236 153 D C -0.347 175.980 176.300 0.045 0.000 1.233 153 D CA -0.145 53.888 54.000 0.055 0.000 0.829 153 D CB 0.407 41.232 40.800 0.042 0.000 1.024 153 D HN -0.177 nan 8.370 nan 0.000 0.490 154 S N 0.070 115.812 115.700 0.070 0.000 2.554 154 S HA 0.310 4.782 4.470 0.003 0.000 0.278 154 S C 1.023 175.627 174.600 0.007 0.000 1.242 154 S CA -0.668 57.562 58.200 0.050 0.000 1.051 154 S CB 1.227 64.459 63.200 0.053 0.000 0.986 154 S HN 0.134 nan 8.310 nan 0.000 0.502 155 R N 1.441 121.904 120.500 -0.061 0.000 2.276 155 R HA 0.158 4.500 4.340 0.003 0.000 0.196 155 R C -0.249 176.147 176.300 0.159 0.000 0.961 155 R CA 0.075 56.109 56.100 -0.109 0.000 1.024 155 R CB 0.029 29.979 30.300 -0.583 0.000 0.940 155 R HN 0.488 nan 8.270 nan 0.000 0.480 156 D N 0.983 121.552 120.400 0.282 0.000 2.295 156 D HA 0.069 4.711 4.640 0.003 0.000 0.248 156 D C 0.306 176.664 176.300 0.098 0.000 1.154 156 D CA 0.109 54.289 54.000 0.302 0.000 0.857 156 D CB 1.349 42.324 40.800 0.291 0.000 1.117 156 D HN -0.162 nan 8.370 nan 0.000 0.468 157 K N 2.043 122.500 120.400 0.096 0.000 2.098 157 K HA 0.045 4.367 4.320 0.003 0.000 0.203 157 K C 0.069 176.687 176.600 0.030 0.000 1.051 157 K CA 0.480 56.800 56.287 0.055 0.000 0.957 157 K CB 0.154 32.696 32.500 0.070 0.000 0.738 157 K HN 0.410 nan 8.250 nan 0.000 0.447 158 N N 1.318 120.048 118.700 0.050 0.000 2.719 158 N HA 0.226 4.969 4.740 0.003 0.000 0.243 158 N C -1.397 174.140 175.510 0.045 0.000 1.104 158 N CA 0.005 53.151 53.050 0.159 0.000 0.981 158 N CB 0.562 39.192 38.487 0.239 0.000 1.290 158 N HN -0.039 nan 8.380 nan 0.000 0.513 159 L N 1.166 122.389 121.223 -0.001 0.000 2.385 159 L HA 0.825 5.168 4.340 0.003 0.000 0.273 159 L C -0.391 176.472 176.870 -0.011 0.000 0.990 159 L CA -0.922 53.825 54.840 -0.155 0.000 0.821 159 L CB 1.911 43.638 42.059 -0.553 0.000 1.279 159 L HN 0.399 nan 8.230 nan 0.000 0.412 160 A N 2.457 125.253 122.820 -0.040 0.000 2.356 160 A HA 0.710 5.032 4.320 0.003 0.000 0.323 160 A C 0.545 178.196 177.584 0.112 0.000 1.119 160 A CA -0.527 51.572 52.037 0.103 0.000 0.790 160 A CB 1.636 20.649 19.000 0.023 0.000 1.273 160 A HN 0.462 nan 8.150 nan 0.000 0.452 161 V N 0.125 120.163 119.914 0.207 0.000 2.273 161 V HA 0.036 4.158 4.120 0.003 0.000 0.242 161 V C 0.238 176.234 176.094 -0.163 0.000 1.035 161 V CA 1.482 63.816 62.300 0.056 0.000 1.013 161 V CB -0.724 31.232 31.823 0.222 0.000 0.652 161 V HN 0.652 nan 8.190 nan 0.000 0.452 162 F N -0.381 119.667 119.950 0.163 0.000 2.532 162 F HA 0.605 5.134 4.527 0.003 0.000 0.321 162 F C -0.036 175.814 175.800 0.083 0.000 1.089 162 F CA -0.792 57.291 58.000 0.138 0.000 0.926 162 F CB 1.747 40.834 39.000 0.145 0.000 1.168 162 F HN -0.177 nan 8.300 nan 0.000 0.459 163 K N 4.340 124.875 120.400 0.225 0.000 2.413 163 K HA 0.649 4.971 4.320 0.003 0.000 0.257 163 K C -1.839 174.829 176.600 0.113 0.000 0.946 163 K CA -0.447 55.923 56.287 0.138 0.000 0.823 163 K CB 1.051 33.570 32.500 0.031 0.000 1.109 163 K HN 0.680 nan 8.250 nan 0.000 0.427 164 L N 3.797 125.081 121.223 0.103 0.000 2.307 164 L HA 0.549 4.891 4.340 0.003 0.000 0.284 164 L C 0.586 177.486 176.870 0.051 0.000 1.023 164 L CA -0.626 54.222 54.840 0.014 0.000 0.810 164 L CB 1.755 43.794 42.059 -0.034 0.000 1.231 164 L HN 0.951 nan 8.230 nan 0.000 0.423 165 G N 0.828 109.634 108.800 0.011 0.000 3.069 165 G HA2 0.018 3.980 3.960 0.003 0.000 0.205 165 G HA3 0.018 3.980 3.960 0.003 0.000 0.205 165 G C -0.622 174.318 174.900 0.067 0.000 1.771 165 G CA -0.035 45.107 45.100 0.070 0.000 0.739 165 G HN 0.506 nan 8.290 nan 0.000 0.784 166 D N 0.967 121.376 120.400 0.015 0.000 2.551 166 D HA 0.348 4.990 4.640 0.003 0.000 0.223 166 D C -0.689 175.575 176.300 -0.059 0.000 1.144 166 D CA 0.005 53.988 54.000 -0.029 0.000 1.025 166 D CB 0.199 40.931 40.800 -0.112 0.000 1.085 166 D HN 0.089 nan 8.370 nan 0.000 0.506 167 V N 3.849 123.744 119.914 -0.031 0.000 2.588 167 V HA 0.577 4.699 4.120 0.003 0.000 0.304 167 V C -0.887 175.294 176.094 0.145 0.000 1.042 167 V CA -0.800 61.482 62.300 -0.030 0.000 0.877 167 V CB 1.809 33.500 31.823 -0.220 0.000 0.996 167 V HN 0.307 nan 8.190 nan 0.000 0.425 168 R N 4.358 124.970 120.500 0.187 0.000 2.670 168 R HA 0.508 4.850 4.340 0.003 0.000 0.289 168 R C -0.369 176.118 176.300 0.312 0.000 0.965 168 R CA -0.668 55.580 56.100 0.247 0.000 0.899 168 R CB 1.245 31.617 30.300 0.121 0.000 1.173 168 R HN 0.916 nan 8.270 nan 0.000 0.456 169 N N 1.989 120.867 118.700 0.297 0.000 2.568 169 N HA -0.241 4.501 4.740 0.003 0.000 0.277 169 N C -1.860 173.946 175.510 0.493 0.000 1.200 169 N CA 1.002 54.239 53.050 0.311 0.000 0.702 169 N CB -0.668 37.950 38.487 0.220 0.000 0.889 169 N HN 0.548 nan 8.380 nan 0.000 0.546 170 Y N -0.861 119.605 120.300 0.277 0.000 2.638 170 Y HA 0.814 5.366 4.550 0.003 0.000 0.339 170 Y C -0.475 175.221 175.900 -0.341 0.000 1.084 170 Y CA -1.283 56.868 58.100 0.085 0.000 1.068 170 Y CB 1.450 40.022 38.460 0.186 0.000 1.294 170 Y HN 0.238 nan 8.280 nan 0.000 0.480 171 K N 2.447 122.657 120.400 -0.316 0.000 2.588 171 K HA 0.586 4.908 4.320 0.003 0.000 0.250 171 K C -2.414 174.068 176.600 -0.197 0.000 0.972 171 K CA -0.449 55.545 56.287 -0.488 0.000 0.821 171 K CB 1.700 33.570 32.500 -1.049 0.000 1.249 171 K HN 0.904 nan 8.250 nan 0.000 0.442 172 I N 2.906 123.420 120.570 -0.094 0.000 2.498 172 I HA 0.392 4.564 4.170 0.003 0.000 0.290 172 I C -0.751 175.397 176.117 0.052 0.000 1.032 172 I CA -0.445 60.852 61.300 -0.004 0.000 1.073 172 I CB 2.119 40.007 38.000 -0.186 0.000 1.251 172 I HN 0.791 nan 8.210 nan 0.000 0.426 173 S N 4.345 120.184 115.700 0.232 0.000 2.597 173 S HA 0.528 5.000 4.470 0.003 0.000 0.274 173 S C -0.771 173.959 174.600 0.216 0.000 1.132 173 S CA -0.783 57.477 58.200 0.100 0.000 0.835 173 S CB 1.602 64.800 63.200 -0.005 0.000 1.092 173 S HN 0.721 nan 8.310 nan 0.000 0.457 174 N N 0.218 118.885 118.700 -0.056 0.000 2.792 174 N HA -0.057 4.685 4.740 0.003 0.000 0.258 174 N C -0.791 174.728 175.510 0.015 0.000 1.118 174 N CA 1.372 54.422 53.050 -0.001 0.000 0.672 174 N CB -2.006 36.552 38.487 0.117 0.000 0.913 174 N HN 1.384 nan 8.380 nan 0.000 0.562 175 F N -2.698 117.083 119.950 -0.282 0.000 2.817 175 F HA 0.753 5.282 4.527 0.003 0.000 0.317 175 F C -0.513 175.100 175.800 -0.313 0.000 1.168 175 F CA -0.855 56.813 58.000 -0.552 0.000 0.911 175 F CB 0.875 39.049 39.000 -1.376 0.000 1.337 175 F HN -0.076 nan 8.300 nan 0.000 0.464 176 T N 1.951 116.485 114.554 -0.032 0.000 2.876 176 T HA 0.704 5.056 4.350 0.003 0.000 0.289 176 T C -0.917 173.799 174.700 0.027 0.000 1.014 176 T CA -0.495 61.578 62.100 -0.044 0.000 0.986 176 T CB 1.757 70.596 68.868 -0.049 0.000 1.021 176 T HN 0.595 nan 8.240 nan 0.000 0.458 177 I N 2.343 122.895 120.570 -0.030 0.000 2.382 177 I HA 0.326 4.498 4.170 0.003 0.000 0.286 177 I C -0.699 175.339 176.117 -0.132 0.000 1.002 177 I CA -0.746 60.491 61.300 -0.104 0.000 1.135 177 I CB 1.570 39.510 38.000 -0.100 0.000 1.288 177 I HN 0.458 nan 8.210 nan 0.000 0.448 178 D N 5.385 125.693 120.400 -0.153 0.000 2.467 178 D HA 0.211 4.853 4.640 0.003 0.000 0.220 178 D C -0.415 175.846 176.300 -0.065 0.000 1.103 178 D CA -0.011 53.941 54.000 -0.080 0.000 0.886 178 D CB 0.780 41.563 40.800 -0.029 0.000 1.025 178 D HN 0.344 nan 8.370 nan 0.000 0.514 179 D N 0.688 121.080 120.400 -0.013 0.000 2.388 179 D HA 0.198 4.840 4.640 0.003 0.000 0.254 179 D C -0.092 176.296 176.300 0.148 0.000 1.111 179 D CA -0.467 53.611 54.000 0.130 0.000 0.993 179 D CB 0.998 41.868 40.800 0.116 0.000 1.118 179 D HN 0.060 nan 8.370 nan 0.000 0.502 180 N N 0.998 119.825 118.700 0.211 0.000 2.610 180 N HA 0.082 4.824 4.740 0.003 0.000 0.307 180 N C -0.991 174.599 175.510 0.134 0.000 1.813 180 N CA -0.261 52.877 53.050 0.146 0.000 0.901 180 N CB -0.350 38.233 38.487 0.160 0.000 1.354 180 N HN 0.388 nan 8.380 nan 0.000 0.491 181 K N -0.163 120.298 120.400 0.103 0.000 3.096 181 K HA -0.168 4.154 4.320 0.003 0.000 0.266 181 K C -0.184 176.488 176.600 0.120 0.000 1.043 181 K CA 1.069 57.408 56.287 0.088 0.000 0.758 181 K CB -2.198 30.353 32.500 0.086 0.000 1.260 181 K HN 0.646 nan 8.250 nan 0.000 0.481 182 T N -1.951 112.673 114.554 0.117 0.000 2.726 182 T HA 0.394 4.746 4.350 0.003 0.000 0.294 182 T C 0.869 175.527 174.700 -0.070 0.000 1.013 182 T CA -0.893 61.244 62.100 0.062 0.000 0.996 182 T CB 1.068 69.973 68.868 0.062 0.000 1.016 182 T HN 0.090 nan 8.240 nan 0.000 0.529 183 I N 1.105 121.565 120.570 -0.184 0.000 2.532 183 I HA 0.477 4.649 4.170 0.003 0.000 0.292 183 I C -0.295 175.415 176.117 -0.678 0.000 1.014 183 I CA -0.411 60.491 61.300 -0.663 0.000 1.340 183 I CB -0.237 37.450 38.000 -0.522 0.000 1.422 183 I HN 0.783 nan 8.210 nan 0.000 0.528 184 F N 1.222 120.342 119.950 -1.383 0.000 2.177 184 F HA -0.051 4.478 4.527 0.003 0.000 0.381 184 F C 0.375 176.142 175.800 -0.056 0.000 1.294 184 F CA -0.208 57.508 58.000 -0.473 0.000 1.154 184 F CB -1.163 37.731 39.000 -0.177 0.000 3.826 184 F HN 0.665 nan 8.300 nan 0.000 0.380 185 A N 2.431 125.510 122.820 0.432 0.000 2.425 185 A HA 0.544 4.866 4.320 0.003 0.000 0.242 185 A C 1.112 178.874 177.584 0.296 0.000 1.077 185 A CA 0.380 52.619 52.037 0.337 0.000 0.781 185 A CB 0.377 19.546 19.000 0.283 0.000 1.020 185 A HN 0.934 nan 8.150 nan 0.000 0.494 186 S N 0.160 116.015 115.700 0.259 0.000 2.387 186 S HA 0.067 4.539 4.470 0.003 0.000 0.226 186 S C 0.637 175.427 174.600 0.316 0.000 1.026 186 S CA 0.836 59.207 58.200 0.285 0.000 0.972 186 S CB -0.189 63.162 63.200 0.252 0.000 0.814 186 S HN 0.570 nan 8.310 nan 0.000 0.477 187 I N 2.491 123.236 120.570 0.290 0.000 2.382 187 I HA 0.310 4.482 4.170 0.003 0.000 0.285 187 I C -1.167 175.114 176.117 0.274 0.000 1.007 187 I CA -0.341 61.147 61.300 0.314 0.000 1.142 187 I CB 1.380 39.557 38.000 0.296 0.000 1.289 187 I HN 0.010 nan 8.210 nan 0.000 0.453 188 L N 7.019 128.414 121.223 0.287 0.000 2.259 188 L HA 0.326 4.668 4.340 0.003 0.000 0.288 188 L C 0.012 177.070 176.870 0.313 0.000 1.051 188 L CA -0.697 54.340 54.840 0.327 0.000 0.824 188 L CB 1.212 43.455 42.059 0.307 0.000 1.206 188 L HN 0.337 nan 8.230 nan 0.000 0.429 189 V N 2.345 122.443 119.914 0.308 0.000 2.287 189 V HA 0.132 4.254 4.120 0.003 0.000 0.246 189 V C 0.198 176.516 176.094 0.374 0.000 1.165 189 V CA 0.043 62.521 62.300 0.297 0.000 1.088 189 V CB 0.105 32.109 31.823 0.303 0.000 1.242 189 V HN 0.641 nan 8.190 nan 0.000 0.497 190 D N 2.097 122.689 120.400 0.320 0.000 2.506 190 D HA 0.631 5.273 4.640 0.003 0.000 0.254 190 D C -0.476 175.955 176.300 0.219 0.000 1.089 190 D CA -0.225 53.947 54.000 0.286 0.000 1.050 190 D CB 2.617 43.493 40.800 0.126 0.000 1.221 190 D HN 0.351 nan 8.370 nan 0.000 0.589 191 V N -1.701 118.288 119.914 0.126 0.000 2.667 191 V HA 0.756 4.878 4.120 0.003 0.000 0.308 191 V C -0.092 176.065 176.094 0.106 0.000 1.048 191 V CA -0.473 61.937 62.300 0.184 0.000 0.928 191 V CB 1.483 33.375 31.823 0.115 0.000 1.004 191 V HN 0.476 nan 8.190 nan 0.000 0.444 192 T N 2.163 116.798 114.554 0.135 0.000 2.863 192 T HA 0.393 4.745 4.350 0.003 0.000 0.285 192 T C -0.689 174.032 174.700 0.035 0.000 1.009 192 T CA -0.419 61.721 62.100 0.067 0.000 0.989 192 T CB 1.480 70.388 68.868 0.067 0.000 1.004 192 T HN 1.104 nan 8.240 nan 0.000 0.455 193 E N 3.888 124.079 120.200 -0.014 0.000 2.044 193 E HA 0.347 4.700 4.350 0.003 0.000 0.282 193 E C -0.387 176.214 176.600 0.003 0.000 1.031 193 E CA -0.553 55.803 56.400 -0.073 0.000 0.824 193 E CB 0.521 30.189 29.700 -0.054 0.000 1.076 193 E HN 0.420 nan 8.360 nan 0.000 0.395 194 R N 4.358 124.881 120.500 0.038 0.000 2.476 194 R HA 0.201 4.543 4.340 0.003 0.000 0.305 194 R C -0.699 175.648 176.300 0.077 0.000 0.965 194 R CA -0.507 55.646 56.100 0.088 0.000 0.867 194 R CB 0.656 31.048 30.300 0.154 0.000 1.176 194 R HN 0.637 nan 8.270 nan 0.000 0.447 195 N N 3.056 121.793 118.700 0.062 0.000 2.688 195 N HA -0.210 4.532 4.740 0.003 0.000 0.258 195 N C 0.512 176.062 175.510 0.066 0.000 1.016 195 N CA 1.614 54.701 53.050 0.062 0.000 0.747 195 N CB -0.954 37.570 38.487 0.062 0.000 0.895 195 N HN 1.108 nan 8.380 nan 0.000 0.543 196 G N -1.150 107.704 108.800 0.089 0.000 2.168 196 G HA2 -0.378 3.584 3.960 0.003 0.000 0.263 196 G HA3 -0.378 3.584 3.960 0.003 0.000 0.263 196 G C 0.217 175.210 174.900 0.154 0.000 0.977 196 G CA 1.060 46.256 45.100 0.160 0.000 0.659 196 G HN 0.706 nan 8.290 nan 0.000 0.533 197 R N -1.220 119.247 120.500 -0.054 0.000 2.888 197 R HA 0.822 5.164 4.340 0.003 0.000 0.264 197 R C -0.235 175.758 176.300 -0.511 0.000 1.045 197 R CA -1.068 54.878 56.100 -0.257 0.000 0.962 197 R CB 1.262 31.407 30.300 -0.259 0.000 1.210 197 R HN 0.120 nan 8.270 nan 0.000 0.479 198 L N 1.479 122.390 121.223 -0.519 0.000 2.331 198 L HA 0.553 4.895 4.340 0.003 0.000 0.275 198 L C -0.303 176.359 176.870 -0.347 0.000 1.022 198 L CA -0.841 53.808 54.840 -0.319 0.000 0.812 198 L CB 1.243 43.254 42.059 -0.079 0.000 1.257 198 L HN 0.435 nan 8.230 nan 0.000 0.435 199 H N 0.701 119.834 119.070 0.105 0.000 2.851 199 H HA 0.444 5.002 4.556 0.003 0.000 0.372 199 H C -1.247 174.206 175.328 0.207 0.000 1.158 199 H CA -0.664 55.328 56.048 -0.094 0.000 1.159 199 H CB 2.295 31.981 29.762 -0.125 0.000 1.757 199 H HN 0.705 nan 8.280 nan 0.000 0.546 200 W N 0.108 121.500 121.300 0.154 0.000 3.069 200 W HA 0.582 5.244 4.660 0.003 0.000 0.390 200 W C -0.789 175.805 176.519 0.125 0.000 1.130 200 W CA -1.088 56.327 57.345 0.118 0.000 1.138 200 W CB 0.051 29.580 29.460 0.115 0.000 1.497 200 W HN 0.519 nan 8.180 nan 0.000 0.600 201 S N 1.253 117.200 115.700 0.413 0.000 2.616 201 S HA 0.835 5.307 4.470 0.003 0.000 0.277 201 S C -0.518 174.296 174.600 0.356 0.000 1.234 201 S CA -1.001 57.389 58.200 0.317 0.000 1.028 201 S CB 1.243 64.647 63.200 0.341 0.000 0.988 201 S HN 0.678 nan 8.310 nan 0.000 0.522 202 R N 0.872 121.546 120.500 0.289 0.000 2.604 202 R HA 0.567 4.909 4.340 0.003 0.000 0.281 202 R C -1.445 174.973 176.300 0.196 0.000 1.020 202 R CA -0.951 55.289 56.100 0.234 0.000 0.899 202 R CB 0.583 30.971 30.300 0.147 0.000 1.205 202 R HN 0.627 nan 8.270 nan 0.000 0.450 203 N N -0.192 118.589 118.700 0.135 0.000 2.682 203 N HA -0.092 4.650 4.740 0.003 0.000 0.269 203 N C -1.136 174.269 175.510 -0.175 0.000 1.193 203 N CA 1.253 54.350 53.050 0.079 0.000 0.660 203 N CB -0.870 37.678 38.487 0.102 0.000 0.905 203 N HN 1.050 nan 8.380 nan 0.000 0.558 204 G N -0.172 108.374 108.800 -0.422 0.000 2.704 204 G HA2 0.744 4.706 3.960 0.003 0.000 0.293 204 G HA3 0.744 4.706 3.960 0.003 0.000 0.293 204 G C -0.762 173.715 174.900 -0.705 0.000 1.421 204 G CA -0.755 43.738 45.100 -1.011 0.000 0.870 204 G HN 0.205 nan 8.290 nan 0.000 0.492 205 I N 0.873 121.069 120.570 -0.623 0.000 2.404 205 I HA 0.480 4.652 4.170 0.003 0.000 0.293 205 I C -0.555 175.311 176.117 -0.419 0.000 0.992 205 I CA -0.724 60.272 61.300 -0.506 0.000 1.149 205 I CB 1.984 39.785 38.000 -0.332 0.000 1.315 205 I HN 0.176 nan 8.210 nan 0.000 0.446 206 I N 6.485 126.812 120.570 -0.404 0.000 2.447 206 I HA 0.415 4.587 4.170 0.003 0.000 0.287 206 I C -0.705 175.322 176.117 -0.150 0.000 1.023 206 I CA -0.324 60.841 61.300 -0.226 0.000 1.083 206 I CB 1.795 39.690 38.000 -0.176 0.000 1.245 206 I HN 0.679 nan 8.210 nan 0.000 0.434 207 E N 5.558 125.683 120.200 -0.125 0.000 2.401 207 E HA 0.523 4.875 4.350 0.003 0.000 0.280 207 E C -1.115 175.395 176.600 -0.151 0.000 1.039 207 E CA -1.151 55.183 56.400 -0.110 0.000 0.814 207 E CB 1.382 31.024 29.700 -0.096 0.000 1.275 207 E HN 0.443 nan 8.360 nan 0.000 0.448 208 R N 0.709 121.135 120.500 -0.124 0.000 3.084 208 R HA -0.144 4.198 4.340 0.003 0.000 0.258 208 R C -0.934 175.204 176.300 -0.269 0.000 0.914 208 R CA 0.818 56.836 56.100 -0.136 0.000 0.646 208 R CB -1.971 28.275 30.300 -0.090 0.000 1.330 208 R HN 0.568 nan 8.270 nan 0.000 0.465 209 I N 0.737 121.140 120.570 -0.279 0.000 2.534 209 I HA 0.266 4.438 4.170 0.003 0.000 0.288 209 I C -0.248 175.733 176.117 -0.227 0.000 1.077 209 I CA -0.982 60.057 61.300 -0.434 0.000 1.051 209 I CB 2.214 39.872 38.000 -0.569 0.000 1.234 209 I HN 0.017 nan 8.210 nan 0.000 0.425 210 K N 5.575 125.848 120.400 -0.212 0.000 2.207 210 K HA 0.535 4.857 4.320 0.003 0.000 0.255 210 K C -1.129 175.383 176.600 -0.147 0.000 0.941 210 K CA -0.420 55.774 56.287 -0.155 0.000 0.825 210 K CB 1.794 34.192 32.500 -0.170 0.000 1.119 210 K HN 0.567 nan 8.250 nan 0.000 0.430 211 Q N 2.810 122.529 119.800 -0.136 0.000 2.321 211 Q HA 0.388 4.730 4.340 0.003 0.000 0.270 211 Q C -1.327 174.602 176.000 -0.118 0.000 1.032 211 Q CA -0.650 55.096 55.803 -0.095 0.000 0.784 211 Q CB 1.164 29.880 28.738 -0.036 0.000 1.264 211 Q HN 0.800 nan 8.270 nan 0.000 0.448 212 N N 2.698 121.339 118.700 -0.099 0.000 2.443 212 N HA 0.281 5.023 4.740 0.003 0.000 0.295 212 N C -0.988 174.489 175.510 -0.054 0.000 1.076 212 N CA -0.706 52.292 53.050 -0.088 0.000 0.919 212 N CB 0.808 39.245 38.487 -0.082 0.000 1.176 212 N HN 0.722 nan 8.380 nan 0.000 0.487 213 N N 0.196 118.859 118.700 -0.062 0.000 2.681 213 N HA -0.222 4.520 4.740 0.003 0.000 0.259 213 N C -1.387 174.096 175.510 -0.044 0.000 1.066 213 N CA 0.487 53.496 53.050 -0.070 0.000 0.717 213 N CB -0.930 37.522 38.487 -0.060 0.000 0.885 213 N HN 0.711 nan 8.380 nan 0.000 0.547 214 A N 0.572 123.369 122.820 -0.037 0.000 2.271 214 A HA 0.622 4.944 4.320 0.003 0.000 0.288 214 A C 0.243 177.805 177.584 -0.037 0.000 1.094 214 A CA -0.590 51.448 52.037 0.002 0.000 0.828 214 A CB 0.636 19.651 19.000 0.025 0.000 1.091 214 A HN 0.555 nan 8.150 nan 0.000 0.493 215 L N 2.287 123.507 121.223 -0.005 0.000 2.349 215 L HA 0.349 4.691 4.340 0.003 0.000 0.275 215 L C 1.109 177.889 176.870 -0.151 0.000 1.115 215 L CA -0.118 54.676 54.840 -0.078 0.000 0.820 215 L CB -0.034 41.989 42.059 -0.060 0.000 1.135 215 L HN 0.811 nan 8.230 nan 0.000 0.445 216 F N 2.735 122.579 119.950 -0.177 0.000 2.082 216 F HA -0.157 4.372 4.527 0.003 0.000 0.298 216 F C 1.496 177.180 175.800 -0.193 0.000 1.091 216 F CA 1.435 59.327 58.000 -0.180 0.000 1.230 216 F CB -1.411 37.463 39.000 -0.211 0.000 0.983 216 F HN 0.525 nan 8.300 nan 0.000 0.485 217 G N -1.989 106.150 108.800 -1.100 0.000 3.440 217 G HA2 0.357 4.319 3.960 0.003 0.000 0.263 217 G HA3 0.357 4.319 3.960 0.003 0.000 0.263 217 G C -0.595 173.593 174.900 -1.186 0.000 1.236 217 G CA 0.013 44.539 45.100 -0.956 0.000 0.927 217 G HN 0.504 nan 8.290 nan 0.000 0.530 218 Y N -1.224 118.942 120.300 -0.224 0.000 3.119 218 Y HA 0.701 5.253 4.550 0.003 0.000 0.247 218 Y C 0.917 176.782 175.900 -0.058 0.000 2.296 218 Y CA -0.105 57.930 58.100 -0.108 0.000 0.956 218 Y CB 0.640 39.049 38.460 -0.085 0.000 2.059 218 Y HN 0.408 nan 8.280 nan 0.000 0.428 219 G N -0.392 108.512 108.800 0.174 0.000 2.315 219 G HA2 0.075 4.037 3.960 0.003 0.000 0.296 219 G HA3 0.075 4.037 3.960 0.003 0.000 0.296 219 G C -0.710 174.253 174.900 0.105 0.000 1.289 219 G CA -0.324 44.830 45.100 0.090 0.000 0.996 219 G HN 0.622 nan 8.290 nan 0.000 0.487 220 L N 0.114 121.373 121.223 0.061 0.000 1.973 220 L HA 0.418 4.760 4.340 0.003 0.000 0.208 220 L C 1.275 178.196 176.870 0.085 0.000 1.073 220 L CA 1.632 56.513 54.840 0.068 0.000 0.746 220 L CB -0.491 41.585 42.059 0.028 0.000 0.891 220 L HN 0.547 nan 8.230 nan 0.000 0.433 221 I N 0.300 120.881 120.570 0.018 0.000 2.493 221 I HA 0.355 4.527 4.170 0.003 0.000 0.298 221 I C -0.435 175.649 176.117 -0.056 0.000 0.998 221 I CA -0.290 61.009 61.300 -0.001 0.000 1.137 221 I CB 1.417 39.343 38.000 -0.122 0.000 1.310 221 I HN 0.286 nan 8.210 nan 0.000 0.445 222 Q N 3.800 123.582 119.800 -0.030 0.000 2.274 222 Q HA 0.416 4.758 4.340 0.003 0.000 0.268 222 Q C -0.953 174.851 176.000 -0.328 0.000 1.015 222 Q CA -0.554 55.137 55.803 -0.187 0.000 0.775 222 Q CB 2.156 30.828 28.738 -0.110 0.000 1.256 222 Q HN 0.828 nan 8.270 nan 0.000 0.442 223 T N 0.782 115.070 114.554 -0.443 0.000 2.829 223 T HA 0.458 4.810 4.350 0.003 0.000 0.282 223 T C -0.254 174.074 174.700 -0.620 0.000 0.990 223 T CA -0.182 61.712 62.100 -0.343 0.000 1.028 223 T CB 0.737 69.511 68.868 -0.158 0.000 0.951 223 T HN 0.597 nan 8.240 nan 0.000 0.460 224 Y N 2.121 122.402 120.300 -0.032 0.000 2.817 224 Y HA 0.555 5.107 4.550 0.004 0.000 0.257 224 Y C 1.566 177.329 175.900 -0.228 0.000 1.055 224 Y CA -0.191 57.838 58.100 -0.118 0.000 1.319 224 Y CB 0.217 38.630 38.460 -0.078 0.000 1.481 224 Y HN 0.919 nan 8.280 nan 0.000 0.471 225 G N 0.119 108.878 108.800 -0.069 0.000 2.609 225 G HA2 0.695 4.657 3.960 0.003 0.000 0.308 225 G HA3 0.695 4.657 3.960 0.003 0.000 0.308 225 G C -1.508 173.340 174.900 -0.087 0.000 1.369 225 G CA -0.198 44.602 45.100 -0.500 0.000 0.958 225 G HN 0.356 nan 8.290 nan 0.000 0.499 226 A N 2.314 125.163 122.820 0.049 0.000 2.574 226 A HA 0.798 5.120 4.320 0.003 0.000 0.297 226 A C -1.737 176.090 177.584 0.405 0.000 1.062 226 A CA -0.721 51.533 52.037 0.361 0.000 0.686 226 A CB 1.972 21.153 19.000 0.302 0.000 1.285 226 A HN 0.496 nan 8.150 nan 0.000 0.403 227 D N 1.487 122.139 120.400 0.420 0.000 2.686 227 D HA 0.379 5.021 4.640 0.003 0.000 0.249 227 D C -0.755 175.713 176.300 0.279 0.000 1.260 227 D CA 0.113 54.315 54.000 0.337 0.000 0.910 227 D CB 1.519 42.514 40.800 0.326 0.000 1.323 227 D HN 0.735 nan 8.370 nan 0.000 0.561 228 N N 2.655 121.533 118.700 0.297 0.000 2.648 228 N HA -0.161 4.581 4.740 0.003 0.000 0.265 228 N C -1.545 174.197 175.510 0.387 0.000 1.100 228 N CA 0.480 53.756 53.050 0.378 0.000 0.715 228 N CB -0.735 37.902 38.487 0.250 0.000 0.881 228 N HN 0.377 nan 8.380 nan 0.000 0.548 229 I N 1.371 122.082 120.570 0.235 0.000 2.465 229 I HA 0.384 4.556 4.170 0.003 0.000 0.291 229 I C -0.078 175.753 176.117 -0.476 0.000 1.014 229 I CA -0.966 60.231 61.300 -0.171 0.000 1.093 229 I CB 1.436 39.275 38.000 -0.267 0.000 1.267 229 I HN 0.266 nan 8.210 nan 0.000 0.431 230 L N 7.237 127.846 121.223 -1.023 0.000 2.264 230 L HA 0.559 4.901 4.340 0.003 0.000 0.289 230 L C -1.422 174.993 176.870 -0.758 0.000 1.044 230 L CA 0.136 54.346 54.840 -1.052 0.000 0.807 230 L CB 0.472 41.529 42.059 -1.671 0.000 1.192 230 L HN 0.223 nan 8.230 nan 0.000 0.425 231 F N 5.410 125.205 119.950 -0.257 0.000 2.444 231 F HA 0.689 5.218 4.527 0.003 0.000 0.342 231 F C 0.262 175.988 175.800 -0.123 0.000 1.121 231 F CA -0.470 57.436 58.000 -0.157 0.000 0.997 231 F CB 1.439 40.376 39.000 -0.105 0.000 1.130 231 F HN 0.491 nan 8.300 nan 0.000 0.454 232 R N 2.984 123.516 120.500 0.052 0.000 2.535 232 R HA 0.310 4.652 4.340 0.003 0.000 0.274 232 R C -0.909 175.396 176.300 0.009 0.000 1.090 232 R CA -0.585 55.532 56.100 0.029 0.000 0.930 232 R CB 1.185 31.485 30.300 -0.000 0.000 1.223 232 R HN 0.692 nan 8.270 nan 0.000 0.441 233 N N 3.169 121.879 118.700 0.017 0.000 2.753 233 N HA -0.138 4.604 4.740 0.003 0.000 0.252 233 N C -1.776 173.726 175.510 -0.013 0.000 1.071 233 N CA 0.929 53.980 53.050 0.002 0.000 0.690 233 N CB -0.683 37.801 38.487 -0.006 0.000 0.906 233 N HN 0.535 nan 8.380 nan 0.000 0.552 234 L N 0.922 122.145 121.223 0.000 0.000 2.346 234 L HA 0.544 4.886 4.340 0.003 0.000 0.276 234 L C 0.255 177.154 176.870 0.048 0.000 1.006 234 L CA -0.850 53.991 54.840 0.001 0.000 0.817 234 L CB 2.173 44.232 42.059 0.001 0.000 1.272 234 L HN 0.283 nan 8.230 nan 0.000 0.421 235 H N 1.067 120.098 119.070 -0.065 0.000 2.771 235 H HA 0.503 5.061 4.556 0.003 0.000 0.361 235 H C -1.498 173.798 175.328 -0.053 0.000 1.108 235 H CA -0.434 55.582 56.048 -0.053 0.000 1.201 235 H CB 2.229 31.963 29.762 -0.047 0.000 1.681 235 H HN 0.569 nan 8.280 nan 0.000 0.534 236 S N 3.554 119.470 115.700 0.361 0.000 2.647 236 S HA 0.098 4.570 4.470 0.003 0.000 0.300 236 S C -0.925 173.777 174.600 0.170 0.000 1.129 236 S CA -0.799 57.495 58.200 0.155 0.000 1.029 236 S CB 1.307 64.546 63.200 0.066 0.000 1.007 236 S HN 0.767 nan 8.310 nan 0.000 0.484 237 E N 3.316 123.527 120.200 0.018 0.000 2.104 237 E HA 0.477 4.829 4.350 0.003 0.000 0.278 237 E C 0.306 176.898 176.600 -0.014 0.000 1.127 237 E CA 0.421 56.823 56.400 0.002 0.000 0.897 237 E CB -0.029 29.629 29.700 -0.069 0.000 1.043 237 E HN 1.036 nan 8.360 nan 0.000 0.410 238 G N 2.706 111.503 108.800 -0.005 0.000 2.675 238 G HA2 0.153 4.115 3.960 0.003 0.000 0.686 238 G HA3 0.153 4.115 3.960 0.003 0.000 0.686 238 G C 0.444 175.342 174.900 -0.002 0.000 1.215 238 G CA -0.691 44.395 45.100 -0.023 0.000 0.777 238 G HN 1.130 nan 8.290 nan 0.000 0.638 239 G N -0.088 108.715 108.800 0.006 0.000 2.574 239 G HA2 0.049 4.011 3.960 0.003 0.000 0.286 239 G HA3 0.049 4.011 3.960 0.003 0.000 0.286 239 G C 0.194 175.086 174.900 -0.013 0.000 1.212 239 G CA 0.798 45.896 45.100 -0.004 0.000 0.979 239 G HN 1.861 nan 8.290 nan 0.000 0.557 240 I N 0.842 121.394 120.570 -0.030 0.000 2.569 240 I HA 0.574 4.746 4.170 0.003 0.000 0.290 240 I C 1.141 177.225 176.117 -0.055 0.000 1.088 240 I CA -0.281 60.987 61.300 -0.053 0.000 1.047 240 I CB 1.937 39.887 38.000 -0.084 0.000 1.237 240 I HN 0.860 nan 8.210 nan 0.000 0.421 241 A N 5.568 128.349 122.820 -0.065 0.000 1.840 241 A HA 0.068 4.390 4.320 0.003 0.000 0.214 241 A C 0.765 178.272 177.584 -0.128 0.000 1.198 241 A CA 1.235 53.234 52.037 -0.063 0.000 0.608 241 A CB -0.023 18.948 19.000 -0.049 0.000 0.839 241 A HN 0.502 nan 8.150 nan 0.000 0.443 242 L N 0.463 121.564 121.223 -0.203 0.000 2.335 242 L HA 0.403 4.745 4.340 0.003 0.000 0.268 242 L C 0.129 176.787 176.870 -0.353 0.000 1.037 242 L CA -0.341 54.298 54.840 -0.334 0.000 0.895 242 L CB 0.525 42.338 42.059 -0.410 0.000 1.266 242 L HN 0.312 nan 8.230 nan 0.000 0.439 243 R N 5.319 125.643 120.500 -0.294 0.000 2.287 243 R HA 0.354 4.696 4.340 0.003 0.000 0.327 243 R C -0.713 175.407 176.300 -0.299 0.000 1.109 243 R CA -0.303 55.642 56.100 -0.259 0.000 1.013 243 R CB 0.327 30.523 30.300 -0.173 0.000 1.126 243 R HN 0.664 nan 8.270 nan 0.000 0.503 244 M N 3.920 123.319 119.600 -0.335 0.000 3.396 244 M HA 0.118 4.600 4.480 0.003 0.000 0.255 244 M C -0.394 175.866 176.300 -0.067 0.000 1.398 244 M CA 0.351 55.507 55.300 -0.239 0.000 1.554 244 M CB 0.475 32.885 32.600 -0.316 0.000 1.070 244 M HN 0.413 nan 8.290 nan 0.000 0.587 245 E N 1.930 122.032 120.200 -0.163 0.000 2.331 245 E HA 0.188 4.540 4.350 0.003 0.000 0.243 245 E C -0.626 175.811 176.600 -0.273 0.000 0.925 245 E CA -0.427 55.902 56.400 -0.118 0.000 0.760 245 E CB 0.971 30.624 29.700 -0.079 0.000 1.254 245 E HN 0.393 nan 8.360 nan 0.000 0.419 246 T N 1.814 116.201 114.554 -0.278 0.000 2.811 246 T HA 0.411 4.763 4.350 0.003 0.000 0.309 246 T C -0.506 173.935 174.700 -0.431 0.000 1.005 246 T CA -0.747 61.169 62.100 -0.306 0.000 0.955 246 T CB 0.497 69.162 68.868 -0.338 0.000 0.970 246 T HN 0.472 nan 8.240 nan 0.000 0.496 247 D N 3.187 123.476 120.400 -0.186 0.000 2.300 247 D HA 0.240 4.882 4.640 0.003 0.000 0.218 247 D C -1.339 175.005 176.300 0.073 0.000 1.326 247 D CA -0.451 53.382 54.000 -0.277 0.000 0.942 247 D CB 0.571 40.862 40.800 -0.850 0.000 1.495 247 D HN 0.624 nan 8.370 nan 0.000 0.545 248 N N 3.687 122.501 118.700 0.190 0.000 2.516 248 N HA 0.098 4.840 4.740 0.003 0.000 0.268 248 N C 0.155 175.767 175.510 0.169 0.000 1.096 248 N CA -0.788 52.331 53.050 0.115 0.000 0.954 248 N CB 1.001 39.421 38.487 -0.112 0.000 1.676 248 N HN 0.306 nan 8.380 nan 0.000 0.490 249 L N 1.769 123.060 121.223 0.114 0.000 2.125 249 L HA -0.287 4.055 4.340 0.003 0.000 0.234 249 L C 2.228 179.148 176.870 0.083 0.000 1.110 249 L CA 2.085 56.966 54.840 0.069 0.000 0.832 249 L CB -0.783 41.305 42.059 0.048 0.000 0.922 249 L HN 0.747 nan 8.230 nan 0.000 0.449 250 L N -2.052 119.233 121.223 0.103 0.000 2.051 250 L HA -0.342 4.000 4.340 0.003 0.000 0.214 250 L C 2.517 179.529 176.870 0.237 0.000 1.076 250 L CA 2.013 56.962 54.840 0.183 0.000 0.758 250 L CB -0.370 41.749 42.059 0.102 0.000 0.890 250 L HN 0.431 nan 8.230 nan 0.000 0.433 251 M N -1.228 118.479 119.600 0.178 0.000 2.156 251 M HA -0.198 4.284 4.480 0.003 0.000 0.264 251 M C 2.328 178.756 176.300 0.212 0.000 1.067 251 M CA 1.470 56.895 55.300 0.209 0.000 1.131 251 M CB -0.283 32.443 32.600 0.209 0.000 1.368 251 M HN 0.125 nan 8.290 nan 0.000 0.416 252 K N 0.669 121.106 120.400 0.060 0.000 1.985 252 K HA -0.160 4.162 4.320 0.003 0.000 0.210 252 K C 1.719 178.222 176.600 -0.162 0.000 1.047 252 K CA 1.581 57.659 56.287 -0.348 0.000 0.932 252 K CB -0.020 32.064 32.500 -0.694 0.000 0.716 252 K HN 0.235 nan 8.250 nan 0.000 0.439 253 N N -0.016 118.623 118.700 -0.101 0.000 2.060 253 N HA -0.225 4.517 4.740 0.003 0.000 0.195 253 N C 1.699 177.107 175.510 -0.170 0.000 1.028 253 N CA 1.697 54.661 53.050 -0.144 0.000 0.861 253 N CB -0.485 37.902 38.487 -0.166 0.000 1.029 253 N HN 0.325 nan 8.380 nan 0.000 0.428 254 Y N 0.033 120.327 120.300 -0.009 0.000 2.510 254 Y HA 0.104 4.656 4.550 0.003 0.000 0.273 254 Y C 0.414 176.330 175.900 0.028 0.000 1.119 254 Y CA 0.037 58.147 58.100 0.016 0.000 1.286 254 Y CB 0.336 38.817 38.460 0.035 0.000 1.061 254 Y HN -0.176 nan 8.280 nan 0.000 0.542 255 K N 1.423 121.921 120.400 0.164 0.000 3.257 255 K HA -0.238 4.084 4.320 0.003 0.000 0.270 255 K C -1.048 175.642 176.600 0.151 0.000 0.984 255 K CA 0.640 57.004 56.287 0.128 0.000 0.739 255 K CB -1.524 31.027 32.500 0.085 0.000 1.351 255 K HN 0.494 nan 8.250 nan 0.000 0.463 256 Q N -1.311 118.580 119.800 0.153 0.000 2.501 256 Q HA 0.742 5.084 4.340 0.003 0.000 0.288 256 Q C 0.485 176.417 176.000 -0.113 0.000 1.051 256 Q CA -0.788 55.089 55.803 0.124 0.000 0.788 256 Q CB 2.496 31.385 28.738 0.252 0.000 1.469 256 Q HN 0.351 nan 8.270 nan 0.000 0.416 257 G N -0.317 108.178 108.800 -0.508 0.000 2.418 257 G HA2 0.324 4.286 3.960 0.003 0.000 0.206 257 G HA3 0.324 4.286 3.960 0.003 0.000 0.206 257 G C 0.025 174.503 174.900 -0.704 0.000 1.202 257 G CA -0.278 44.141 45.100 -1.135 0.000 1.061 257 G HN 1.559 nan 8.290 nan 0.000 0.563 258 G N -1.246 107.231 108.800 -0.539 0.000 2.829 258 G HA2 0.403 4.365 3.960 0.003 0.000 0.628 258 G HA3 0.403 4.365 3.960 0.003 0.000 0.628 258 G C -0.014 174.709 174.900 -0.295 0.000 1.412 258 G CA 0.340 45.224 45.100 -0.361 0.000 0.864 258 G HN 2.422 nan 8.290 nan 0.000 0.544 259 I N -2.358 118.114 120.570 -0.163 0.000 2.474 259 I HA 0.947 5.119 4.170 0.003 0.000 0.294 259 I C -0.060 176.103 176.117 0.076 0.000 1.005 259 I CA -1.293 60.008 61.300 0.001 0.000 1.113 259 I CB 2.063 40.108 38.000 0.075 0.000 1.289 259 I HN 0.678 nan 8.210 nan 0.000 0.436 260 R N 3.682 124.272 120.500 0.150 0.000 2.686 260 R HA 0.480 4.822 4.340 0.003 0.000 0.283 260 R C -0.968 175.446 176.300 0.189 0.000 0.978 260 R CA -0.904 55.291 56.100 0.159 0.000 0.897 260 R CB 1.701 32.099 30.300 0.163 0.000 1.192 260 R HN 0.916 nan 8.270 nan 0.000 0.457 261 N N 1.529 120.322 118.700 0.154 0.000 2.699 261 N HA -0.171 4.571 4.740 0.003 0.000 0.257 261 N C -1.144 174.491 175.510 0.208 0.000 1.077 261 N CA 0.146 53.300 53.050 0.175 0.000 0.702 261 N CB -0.529 38.113 38.487 0.257 0.000 0.886 261 N HN 0.250 nan 8.380 nan 0.000 0.549 262 I N 1.335 121.928 120.570 0.039 0.000 2.377 262 I HA 0.472 4.644 4.170 0.003 0.000 0.293 262 I C 0.189 176.206 176.117 -0.167 0.000 0.987 262 I CA -0.514 60.855 61.300 0.114 0.000 1.185 262 I CB 0.681 38.785 38.000 0.174 0.000 1.341 262 I HN 0.067 nan 8.210 nan 0.000 0.455 263 F N 4.033 124.049 119.950 0.109 0.000 2.520 263 F HA 0.769 5.298 4.527 0.003 0.000 0.322 263 F C 0.241 176.048 175.800 0.011 0.000 1.103 263 F CA -0.634 57.373 58.000 0.013 0.000 0.926 263 F CB 2.098 40.983 39.000 -0.190 0.000 1.154 263 F HN 0.497 nan 8.300 nan 0.000 0.453 264 A N 2.272 125.220 122.820 0.213 0.000 2.486 264 A HA 0.683 5.005 4.320 0.003 0.000 0.300 264 A C -1.970 175.719 177.584 0.176 0.000 1.048 264 A CA -0.573 51.568 52.037 0.173 0.000 0.696 264 A CB 1.811 20.870 19.000 0.099 0.000 1.278 264 A HN 0.727 nan 8.150 nan 0.000 0.405 265 D N 1.122 121.609 120.400 0.144 0.000 2.966 265 D HA 0.467 5.109 4.640 0.003 0.000 0.222 265 D C -0.582 175.771 176.300 0.088 0.000 1.292 265 D CA 0.110 54.197 54.000 0.146 0.000 0.907 265 D CB 0.693 41.619 40.800 0.210 0.000 1.621 265 D HN 0.517 nan 8.370 nan 0.000 0.557 266 N N 3.502 122.240 118.700 0.065 0.000 2.825 266 N HA -0.100 4.642 4.740 0.003 0.000 0.253 266 N C -1.428 174.085 175.510 0.006 0.000 1.097 266 N CA 0.323 53.391 53.050 0.030 0.000 0.673 266 N CB -0.659 37.847 38.487 0.031 0.000 0.923 266 N HN 0.446 nan 8.380 nan 0.000 0.561 267 I N 1.288 121.851 120.570 -0.012 0.000 2.378 267 I HA 0.437 4.609 4.170 0.003 0.000 0.291 267 I C 0.907 176.973 176.117 -0.085 0.000 0.992 267 I CA -0.486 60.787 61.300 -0.045 0.000 1.154 267 I CB 1.496 39.459 38.000 -0.061 0.000 1.315 267 I HN 0.375 nan 8.210 nan 0.000 0.448 268 R N 5.237 125.654 120.500 -0.138 0.000 2.854 268 R HA 0.773 5.115 4.340 0.003 0.000 0.271 268 R C -1.647 174.481 176.300 -0.287 0.000 0.994 268 R CA -0.471 55.470 56.100 -0.265 0.000 0.945 268 R CB 1.654 31.724 30.300 -0.384 0.000 1.194 268 R HN 0.665 nan 8.270 nan 0.000 0.476 269 c N 2.165 120.612 118.600 -0.256 0.000 2.626 269 c HA 0.913 5.485 4.570 0.003 0.000 0.310 269 c C -1.230 172.824 174.090 -0.060 0.000 1.191 269 c CA 0.062 56.331 56.329 -0.099 0.000 1.517 269 c CB 1.343 43.821 42.510 -0.053 0.000 2.102 269 c HN 0.970 nan 8.230 nan 0.000 0.479 270 S N 3.541 119.303 115.700 0.103 0.000 2.540 270 S HA 0.592 5.064 4.470 0.003 0.000 0.275 270 S C -0.800 173.830 174.600 0.049 0.000 1.123 270 S CA -0.753 57.503 58.200 0.093 0.000 0.907 270 S CB 1.382 64.700 63.200 0.196 0.000 1.081 270 S HN 0.968 nan 8.310 nan 0.000 0.476 271 K N 0.120 120.522 120.400 0.003 0.000 3.012 271 K HA -0.185 4.137 4.320 0.003 0.000 0.259 271 K C 0.506 177.093 176.600 -0.022 0.000 0.989 271 K CA 1.015 57.288 56.287 -0.022 0.000 0.728 271 K CB -2.182 30.300 32.500 -0.031 0.000 1.260 271 K HN 1.050 nan 8.250 nan 0.000 0.480 272 G N -0.613 108.181 108.800 -0.010 0.000 3.022 272 G HA2 0.578 4.540 3.960 0.003 0.000 0.284 272 G HA3 0.578 4.540 3.960 0.003 0.000 0.284 272 G C 0.648 175.549 174.900 0.001 0.000 1.375 272 G CA -0.924 44.175 45.100 -0.002 0.000 0.902 272 G HN 0.020 nan 8.290 nan 0.000 0.538 273 L N -0.209 121.019 121.223 0.008 0.000 2.071 273 L HA 0.451 4.793 4.340 0.003 0.000 0.201 273 L C 1.308 178.176 176.870 -0.002 0.000 1.076 273 L CA 1.451 56.297 54.840 0.010 0.000 0.755 273 L CB -0.181 41.890 42.059 0.019 0.000 0.915 273 L HN 0.644 nan 8.230 nan 0.000 0.445 274 A N -2.176 120.633 122.820 -0.018 0.000 2.604 274 A HA 0.652 4.974 4.320 0.003 0.000 0.295 274 A C 0.095 177.647 177.584 -0.054 0.000 1.067 274 A CA 0.048 52.066 52.037 -0.032 0.000 0.683 274 A CB 0.985 19.963 19.000 -0.037 0.000 1.281 274 A HN 0.096 nan 8.150 nan 0.000 0.407 275 A N 0.355 123.137 122.820 -0.063 0.000 1.930 275 A HA 0.449 4.771 4.320 0.003 0.000 0.215 275 A C 0.617 178.124 177.584 -0.128 0.000 1.176 275 A CA 1.658 53.644 52.037 -0.086 0.000 0.632 275 A CB -0.128 18.821 19.000 -0.086 0.000 0.819 275 A HN 1.301 nan 8.150 nan 0.000 0.445 276 V N 0.650 120.479 119.914 -0.143 0.000 2.483 276 V HA 0.555 4.677 4.120 0.003 0.000 0.297 276 V C -0.594 175.320 176.094 -0.300 0.000 1.027 276 V CA -0.183 61.970 62.300 -0.244 0.000 0.855 276 V CB 1.194 32.897 31.823 -0.199 0.000 0.995 276 V HN 0.660 nan 8.190 nan 0.000 0.424 277 M N 5.367 124.692 119.600 -0.459 0.000 2.446 277 M HA 0.827 5.309 4.480 0.003 0.000 0.294 277 M C -2.179 173.758 176.300 -0.605 0.000 1.158 277 M CA -0.031 55.046 55.300 -0.371 0.000 0.899 277 M CB 2.202 34.706 32.600 -0.160 0.000 1.687 277 M HN 0.255 nan 8.290 nan 0.000 0.455 278 F N 1.534 121.441 119.950 -0.073 0.000 2.482 278 F HA 0.861 5.390 4.527 0.003 0.000 0.331 278 F C 0.534 176.436 175.800 0.170 0.000 1.115 278 F CA -0.636 57.340 58.000 -0.039 0.000 0.955 278 F CB 2.711 41.612 39.000 -0.166 0.000 1.136 278 F HN 0.881 nan 8.300 nan 0.000 0.452 279 G N 3.494 112.550 108.800 0.427 0.000 2.460 279 G HA2 0.326 4.288 3.960 0.003 0.000 0.299 279 G HA3 0.326 4.288 3.960 0.003 0.000 0.299 279 G C -2.709 172.353 174.900 0.269 0.000 1.592 279 G CA -0.908 44.391 45.100 0.332 0.000 1.008 279 G HN 0.324 nan 8.290 nan 0.000 0.513 280 P HA -0.030 nan 4.420 nan 0.000 0.240 280 P C 1.157 178.295 177.300 -0.270 0.000 1.190 280 P CA 0.546 63.526 63.100 -0.200 0.000 0.781 280 P CB 0.367 31.802 31.700 -0.441 0.000 0.931 281 H N -0.195 118.601 119.070 -0.455 0.000 1.452 281 H HA -0.267 4.291 4.556 0.003 0.000 0.090 281 H C 0.813 175.747 175.328 -0.657 0.000 0.602 281 H CA 2.218 57.780 56.048 -0.810 0.000 1.901 281 H CB -2.055 27.239 29.762 -0.780 0.000 2.257 281 H HN 0.319 nan 8.280 nan 0.000 0.961 282 F N -0.897 118.929 119.950 -0.207 0.000 2.798 282 F HA 0.503 5.033 4.527 0.004 0.000 0.328 282 F C 0.316 176.042 175.800 -0.123 0.000 1.098 282 F CA -0.574 57.331 58.000 -0.159 0.000 1.172 282 F CB 0.546 39.484 39.000 -0.103 0.000 1.072 282 F HN -0.083 nan 8.300 nan 0.000 0.555 283 M N 2.485 121.795 119.600 -0.483 0.000 2.216 283 M HA 0.247 4.729 4.480 0.003 0.000 0.356 283 M C -0.089 176.032 176.300 -0.297 0.000 1.205 283 M CA -0.162 54.950 55.300 -0.314 0.000 1.122 283 M CB 1.451 33.761 32.600 -0.483 0.000 1.571 283 M HN 0.206 nan 8.290 nan 0.000 0.464 284 K N 3.345 123.634 120.400 -0.186 0.000 2.276 284 K HA 0.311 4.633 4.320 0.003 0.000 0.285 284 K C -0.924 175.517 176.600 -0.264 0.000 1.062 284 K CA -0.084 56.084 56.287 -0.198 0.000 0.918 284 K CB 0.575 33.032 32.500 -0.073 0.000 1.055 284 K HN 0.644 nan 8.250 nan 0.000 0.477 285 N N 1.561 120.017 118.700 -0.406 0.000 2.402 285 N HA 0.423 5.165 4.740 0.003 0.000 0.294 285 N C -0.108 175.309 175.510 -0.154 0.000 1.203 285 N CA -0.992 51.824 53.050 -0.389 0.000 0.838 285 N CB 1.840 39.795 38.487 -0.887 0.000 1.306 285 N HN 0.637 nan 8.380 nan 0.000 0.510 286 G N -0.587 108.207 108.800 -0.011 0.000 2.783 286 G HA2 0.108 4.070 3.960 0.003 0.000 0.182 286 G HA3 0.108 4.070 3.960 0.003 0.000 0.182 286 G C -0.606 174.382 174.900 0.147 0.000 1.516 286 G CA -0.169 44.975 45.100 0.073 0.000 1.079 286 G HN 0.474 nan 8.290 nan 0.000 0.573 287 D N -0.313 120.156 120.400 0.114 0.000 2.302 287 D HA 0.473 5.115 4.640 0.003 0.000 0.248 287 D C -0.290 176.039 176.300 0.050 0.000 1.094 287 D CA 0.162 54.210 54.000 0.081 0.000 0.897 287 D CB 1.848 42.676 40.800 0.047 0.000 1.200 287 D HN 0.022 nan 8.370 nan 0.000 0.429 288 V N 1.971 121.892 119.914 0.012 0.000 2.686 288 V HA 0.300 4.422 4.120 0.003 0.000 0.306 288 V C -0.367 175.675 176.094 -0.086 0.000 1.065 288 V CA -0.864 61.411 62.300 -0.041 0.000 0.894 288 V CB 1.937 33.816 31.823 0.092 0.000 1.004 288 V HN 0.409 nan 8.190 nan 0.000 0.424 289 Q N 3.218 122.887 119.800 -0.218 0.000 2.333 289 Q HA 0.758 5.100 4.340 0.003 0.000 0.268 289 Q C -1.857 174.206 176.000 0.106 0.000 1.007 289 Q CA -0.425 55.361 55.803 -0.028 0.000 0.810 289 Q CB 2.182 30.905 28.738 -0.025 0.000 1.264 289 Q HN 0.630 nan 8.270 nan 0.000 0.452 290 V N 3.007 123.041 119.914 0.200 0.000 2.604 290 V HA 0.601 4.723 4.120 0.003 0.000 0.305 290 V C -0.278 175.993 176.094 0.295 0.000 1.043 290 V CA -0.668 61.756 62.300 0.205 0.000 0.888 290 V CB 1.822 33.722 31.823 0.129 0.000 0.995 290 V HN 0.933 nan 8.190 nan 0.000 0.429 291 T N 0.541 115.255 114.554 0.267 0.000 2.861 291 T HA 0.674 5.027 4.350 0.003 0.000 0.287 291 T C -0.299 174.499 174.700 0.163 0.000 1.003 291 T CA -0.664 61.590 62.100 0.257 0.000 0.977 291 T CB 1.439 70.441 68.868 0.222 0.000 0.996 291 T HN 0.799 nan 8.240 nan 0.000 0.448 292 N N 0.948 119.729 118.700 0.136 0.000 2.846 292 N HA -0.122 4.620 4.740 0.003 0.000 0.262 292 N C -1.310 174.230 175.510 0.050 0.000 1.137 292 N CA 0.240 53.340 53.050 0.083 0.000 0.666 292 N CB -1.286 37.243 38.487 0.070 0.000 0.945 292 N HN 0.712 nan 8.380 nan 0.000 0.567 293 V N 1.692 121.632 119.914 0.043 0.000 2.448 293 V HA 0.846 4.968 4.120 0.003 0.000 0.295 293 V C 0.266 176.357 176.094 -0.004 0.000 1.025 293 V CA -0.030 62.276 62.300 0.010 0.000 0.859 293 V CB 1.786 33.618 31.823 0.015 0.000 0.988 293 V HN 0.676 nan 8.190 nan 0.000 0.431 294 S N 2.925 118.604 115.700 -0.035 0.000 2.556 294 S HA 0.893 5.365 4.470 0.003 0.000 0.271 294 S C -0.740 173.818 174.600 -0.069 0.000 1.135 294 S CA -0.403 57.775 58.200 -0.036 0.000 0.858 294 S CB 2.252 65.434 63.200 -0.031 0.000 1.114 294 S HN 1.238 nan 8.310 nan 0.000 0.468 295 S N 0.538 116.217 115.700 -0.034 0.000 2.536 295 S HA 0.745 5.217 4.470 0.003 0.000 0.271 295 S C -1.202 173.396 174.600 -0.004 0.000 1.134 295 S CA -0.768 57.409 58.200 -0.038 0.000 0.897 295 S CB 1.192 64.386 63.200 -0.008 0.000 1.094 295 S HN 1.120 nan 8.310 nan 0.000 0.473 296 V N 2.292 122.194 119.914 -0.019 0.000 2.417 296 V HA 0.715 4.837 4.120 0.003 0.000 0.291 296 V C 0.878 176.945 176.094 -0.045 0.000 1.024 296 V CA -0.096 62.197 62.300 -0.012 0.000 0.861 296 V CB 0.700 32.524 31.823 0.002 0.000 0.985 296 V HN 1.460 nan 8.190 nan 0.000 0.436 297 S N 2.146 117.779 115.700 -0.111 0.000 3.682 297 S HA -0.178 4.294 4.470 0.003 0.000 0.354 297 S C 0.069 174.603 174.600 -0.110 0.000 1.034 297 S CA 0.736 58.826 58.200 -0.182 0.000 1.084 297 S CB -1.062 62.049 63.200 -0.149 0.000 0.903 297 S HN 0.913 nan 8.310 nan 0.000 0.470 298 c N -0.469 118.091 118.600 -0.066 0.000 2.630 298 c HA 0.774 5.347 4.570 0.003 0.000 0.346 298 c C 2.321 176.409 174.090 -0.004 0.000 1.245 298 c CA -0.346 55.967 56.329 -0.026 0.000 1.804 298 c CB 0.845 43.350 42.510 -0.008 0.000 2.279 298 c HN 0.676 nan 8.230 nan 0.000 0.498 299 G N 0.978 109.784 108.800 0.011 0.000 2.480 299 G HA2 0.083 4.045 3.960 0.003 0.000 0.216 299 G HA3 0.083 4.045 3.960 0.003 0.000 0.216 299 G C 0.557 175.491 174.900 0.056 0.000 1.200 299 G CA 1.713 46.829 45.100 0.027 0.000 0.782 299 G HN 0.994 nan 8.290 nan 0.000 0.554 300 S N -2.553 113.172 115.700 0.042 0.000 2.806 300 S HA 0.725 5.197 4.470 0.003 0.000 0.306 300 S C 0.693 175.312 174.600 0.032 0.000 1.167 300 S CA 0.241 58.471 58.200 0.050 0.000 0.847 300 S CB 1.480 64.684 63.200 0.006 0.000 1.216 300 S HN 0.728 nan 8.310 nan 0.000 0.532 301 A N -0.192 122.639 122.820 0.019 0.000 2.014 301 A HA 0.613 4.935 4.320 0.003 0.000 0.210 301 A C 0.332 177.904 177.584 -0.020 0.000 1.188 301 A CA 0.488 52.524 52.037 -0.001 0.000 0.731 301 A CB -0.274 18.728 19.000 0.003 0.000 0.858 301 A HN 0.826 nan 8.150 nan 0.000 0.464 302 V N 0.210 120.115 119.914 -0.015 0.000 2.540 302 V HA 0.570 4.693 4.120 0.003 0.000 0.302 302 V C -0.237 175.860 176.094 0.005 0.000 1.035 302 V CA -0.746 61.552 62.300 -0.003 0.000 0.873 302 V CB 1.523 33.358 31.823 0.021 0.000 0.992 302 V HN 0.469 nan 8.190 nan 0.000 0.428 303 R N 2.129 122.645 120.500 0.025 0.000 2.621 303 R HA 0.747 5.089 4.340 0.003 0.000 0.292 303 R C -1.128 175.249 176.300 0.128 0.000 0.969 303 R CA -0.246 55.878 56.100 0.040 0.000 0.887 303 R CB 2.094 32.404 30.300 0.017 0.000 1.180 303 R HN 0.755 nan 8.270 nan 0.000 0.450 304 S N 2.409 118.172 115.700 0.104 0.000 2.733 304 S HA 0.285 4.757 4.470 0.003 0.000 0.294 304 S C -1.646 173.023 174.600 0.115 0.000 1.149 304 S CA -0.867 57.433 58.200 0.167 0.000 1.034 304 S CB 1.425 64.642 63.200 0.028 0.000 1.015 304 S HN 0.500 nan 8.310 nan 0.000 0.486 305 D N 1.922 122.454 120.400 0.219 0.000 2.168 305 D HA 0.262 4.905 4.640 0.003 0.000 0.246 305 D C 0.231 176.686 176.300 0.259 0.000 1.050 305 D CA -0.144 53.967 54.000 0.185 0.000 0.857 305 D CB 1.680 42.589 40.800 0.182 0.000 1.169 305 D HN 0.411 nan 8.370 nan 0.000 0.453 306 S N 0.938 116.741 115.700 0.172 0.000 2.573 306 S HA 0.243 4.715 4.470 0.003 0.000 0.297 306 S C 0.778 175.540 174.600 0.270 0.000 1.280 306 S CA -0.267 58.064 58.200 0.218 0.000 1.061 306 S CB 0.198 63.486 63.200 0.147 0.000 0.812 306 S HN 0.444 nan 8.310 nan 0.000 0.500 307 G N 2.573 111.532 108.800 0.264 0.000 2.651 307 G HA2 0.577 4.539 3.960 0.003 0.000 0.260 307 G HA3 0.577 4.539 3.960 0.003 0.000 0.260 307 G C -0.638 174.362 174.900 0.166 0.000 1.216 307 G CA -0.193 44.952 45.100 0.076 0.000 0.913 307 G HN 1.190 nan 8.290 nan 0.000 0.535 308 F N -2.126 117.854 119.950 0.050 0.000 2.829 308 F HA 0.554 5.083 4.527 0.003 0.000 0.319 308 F C -0.934 174.924 175.800 0.096 0.000 1.153 308 F CA -1.706 56.319 58.000 0.042 0.000 0.912 308 F CB 0.532 39.542 39.000 0.016 0.000 1.292 308 F HN 0.765 nan 8.300 nan 0.000 0.447 309 V N -1.160 119.040 119.914 0.477 0.000 3.046 309 V HA 0.904 5.026 4.120 0.003 0.000 0.316 309 V C -0.875 175.465 176.094 0.409 0.000 1.104 309 V CA -0.832 61.691 62.300 0.373 0.000 1.006 309 V CB 1.819 33.739 31.823 0.163 0.000 1.058 309 V HN 0.955 nan 8.190 nan 0.000 0.440 310 E N 1.162 121.539 120.200 0.295 0.000 2.343 310 E HA 0.679 5.032 4.350 0.003 0.000 0.270 310 E C -1.311 175.344 176.600 0.093 0.000 0.895 310 E CA -0.810 55.717 56.400 0.213 0.000 0.767 310 E CB 2.827 32.699 29.700 0.287 0.000 1.248 310 E HN 0.601 nan 8.360 nan 0.000 0.440 321 R N 0.780 121.319 120.500 0.066 0.000 2.133 321 R HA -0.163 4.179 4.340 0.003 0.000 0.247 321 R C 1.698 178.058 176.300 0.100 0.000 1.151 321 R CA 2.100 58.255 56.100 0.090 0.000 0.971 321 R CB 0.032 30.371 30.300 0.066 0.000 0.866 321 R HN 0.467 nan 8.270 nan 0.000 0.447 322 Q N -0.347 119.497 119.800 0.074 0.000 2.212 322 Q HA -0.046 4.296 4.340 0.003 0.000 0.199 322 Q C 2.093 178.135 176.000 0.070 0.000 0.950 322 Q CA 1.362 57.200 55.803 0.059 0.000 0.863 322 Q CB -0.356 28.406 28.738 0.040 0.000 0.944 322 Q HN 0.298 nan 8.270 nan 0.000 0.465 323 S N 0.713 116.470 115.700 0.095 0.000 2.348 323 S HA -0.156 4.316 4.470 0.003 0.000 0.221 323 S C 1.512 176.219 174.600 0.179 0.000 1.033 323 S CA 1.018 59.288 58.200 0.117 0.000 1.010 323 S CB -0.405 62.865 63.200 0.118 0.000 0.891 323 S HN 0.664 nan 8.310 nan 0.000 0.442 324 W N 1.880 123.171 121.300 -0.015 0.000 2.402 324 W HA -0.053 4.609 4.660 0.003 0.000 0.286 324 W C 2.240 178.750 176.519 -0.015 0.000 1.221 324 W CA 1.217 58.549 57.345 -0.021 0.000 1.257 324 W CB -0.225 29.210 29.460 -0.041 0.000 1.120 324 W HN 0.391 nan 8.180 nan 0.000 0.551 325 K N 0.239 120.628 120.400 -0.019 0.000 2.044 325 K HA -0.282 4.040 4.320 0.003 0.000 0.210 325 K C 2.140 178.639 176.600 -0.167 0.000 1.049 325 K CA 2.045 58.257 56.287 -0.124 0.000 0.927 325 K CB -0.145 32.340 32.500 -0.026 0.000 0.713 325 K HN 0.114 nan 8.250 nan 0.000 0.443 326 Q N -0.193 119.552 119.800 -0.092 0.000 2.049 326 Q HA -0.076 4.266 4.340 0.003 0.000 0.198 326 Q C 2.214 178.142 176.000 -0.119 0.000 0.971 326 Q CA 1.427 57.183 55.803 -0.078 0.000 0.833 326 Q CB -0.617 28.109 28.738 -0.021 0.000 0.896 326 Q HN 0.400 nan 8.270 nan 0.000 0.434 327 A N 0.969 123.714 122.820 -0.127 0.000 1.997 327 A HA -0.182 4.140 4.320 0.003 0.000 0.221 327 A C 2.438 179.883 177.584 -0.231 0.000 1.172 327 A CA 1.980 53.942 52.037 -0.125 0.000 0.645 327 A CB -0.736 18.252 19.000 -0.021 0.000 0.813 327 A HN 0.218 nan 8.150 nan 0.000 0.454 328 V N 0.729 120.404 119.914 -0.398 0.000 2.346 328 V HA -0.117 4.005 4.120 0.003 0.000 0.244 328 V C 1.407 177.401 176.094 -0.167 0.000 1.037 328 V CA 1.543 63.645 62.300 -0.329 0.000 1.029 328 V CB -0.903 30.651 31.823 -0.449 0.000 0.663 328 V HN 0.801 nan 8.190 nan 0.000 0.454 334 R N -0.923 119.561 120.500 -0.026 0.000 2.664 334 R HA 0.567 4.909 4.340 0.003 0.000 0.286 334 R C 1.052 177.337 176.300 -0.025 0.000 0.967 334 R CA 0.380 56.464 56.100 -0.027 0.000 0.933 334 R CB 1.691 31.979 30.300 -0.020 0.000 1.146 334 R HN 1.764 nan 8.270 nan 0.000 0.468 335 G N 1.107 109.890 108.800 -0.028 0.000 2.269 335 G HA2 -0.308 3.654 3.960 0.003 0.000 0.277 335 G HA3 -0.308 3.654 3.960 0.003 0.000 0.277 335 G C -0.093 174.792 174.900 -0.024 0.000 1.008 335 G CA 0.880 45.966 45.100 -0.023 0.000 0.774 335 G HN 0.630 nan 8.290 nan 0.000 0.511 336 c N -0.276 118.304 118.600 -0.033 0.000 3.164 336 c HA 0.877 5.449 4.570 0.003 0.000 0.250 336 c C 0.863 174.927 174.090 -0.042 0.000 1.151 336 c CA 0.466 56.778 56.329 -0.028 0.000 1.449 336 c CB -0.083 42.415 42.510 -0.019 0.000 1.825 336 c HN 1.331 nan 8.230 nan 0.000 0.478 337 A N 2.989 125.782 122.820 -0.045 0.000 1.634 337 A HA 0.791 5.113 4.320 0.003 0.000 0.133 337 A C -0.547 177.014 177.584 -0.038 0.000 1.478 337 A CA 0.334 52.335 52.037 -0.060 0.000 2.214 337 A CB 0.398 19.330 19.000 -0.112 0.000 2.224 337 A HN 0.598 nan 8.150 nan 0.000 1.292 338 Q N -1.784 117.998 119.800 -0.031 0.000 3.006 338 Q HA 0.113 4.455 4.340 0.003 0.000 0.312 338 Q C -1.551 174.459 176.000 0.016 0.000 0.865 338 Q CA 0.052 55.853 55.803 -0.003 0.000 0.898 338 Q CB -0.566 28.174 28.738 0.003 0.000 1.562 338 Q HN 0.521 nan 8.270 nan 0.000 0.559 339 T N 3.351 117.932 114.554 0.045 0.000 2.737 339 T HA 0.483 4.835 4.350 0.003 0.000 0.296 339 T C -2.074 172.707 174.700 0.134 0.000 0.922 339 T CA -0.687 61.457 62.100 0.073 0.000 1.079 339 T CB 0.382 69.293 68.868 0.071 0.000 0.892 339 T HN 0.130 nan 8.240 nan 0.000 0.514 340 P HA 0.286 nan 4.420 nan 0.000 0.272 340 P C -0.946 176.491 177.300 0.228 0.000 1.254 340 P CA -0.314 62.885 63.100 0.165 0.000 0.795 340 P CB 0.333 32.149 31.700 0.193 0.000 1.022 341 Y N -3.190 117.170 120.300 0.100 0.000 2.705 341 Y HA 0.737 5.289 4.550 0.004 0.000 0.332 341 Y C -0.073 175.858 175.900 0.051 0.000 1.221 341 Y CA -1.875 56.265 58.100 0.067 0.000 1.059 341 Y CB 0.018 38.514 38.460 0.060 0.000 1.298 341 Y HN 0.552 nan 8.280 nan 0.000 0.459 352 A N 1.435 124.353 122.820 0.164 0.000 2.475 352 A HA 0.885 5.208 4.320 0.003 0.000 0.301 352 A C -0.320 177.321 177.584 0.094 0.000 1.059 352 A CA -0.650 51.454 52.037 0.111 0.000 0.710 352 A CB 1.260 20.265 19.000 0.009 0.000 1.288 352 A HN 0.876 nan 8.150 nan 0.000 0.408 353 R N 2.291 122.833 120.500 0.070 0.000 2.215 353 R HA 0.475 4.817 4.340 0.003 0.000 0.337 353 R C -0.958 175.342 176.300 0.000 0.000 1.010 353 R CA -0.367 55.746 56.100 0.022 0.000 0.871 353 R CB 0.472 30.717 30.300 -0.092 0.000 1.134 353 R HN 0.566 nan 8.270 nan 0.000 0.477 354 V N 4.453 124.384 119.914 0.029 0.000 2.625 354 V HA -0.088 4.034 4.120 0.003 0.000 0.305 354 V C 0.989 177.088 176.094 0.008 0.000 1.055 354 V CA 0.729 63.037 62.300 0.014 0.000 1.209 354 V CB 0.716 32.560 31.823 0.035 0.000 0.877 354 V HN 0.773 nan 8.190 nan 0.000 0.489 355 T N 4.133 118.683 114.554 -0.006 0.000 2.900 355 T HA 0.049 4.401 4.350 0.003 0.000 0.307 355 T C 0.638 175.345 174.700 0.011 0.000 1.065 355 T CA 0.035 62.133 62.100 -0.003 0.000 1.105 355 T CB 0.570 69.434 68.868 -0.007 0.000 0.979 355 T HN 0.784 nan 8.240 nan 0.000 0.544 356 Q N 2.344 122.156 119.800 0.019 0.000 3.179 356 Q HA 0.153 4.495 4.340 0.003 0.000 0.328 356 Q C -0.469 175.555 176.000 0.040 0.000 1.336 356 Q CA 0.547 56.372 55.803 0.037 0.000 0.939 356 Q CB -0.455 28.310 28.738 0.046 0.000 1.658 356 Q HN 0.325 nan 8.270 nan 0.000 0.486 357 K N 0.675 121.096 120.400 0.035 0.000 2.307 357 K HA 0.129 4.451 4.320 0.003 0.000 0.263 357 K C -0.159 176.481 176.600 0.067 0.000 0.973 357 K CA -0.599 55.713 56.287 0.043 0.000 0.846 357 K CB 1.289 33.805 32.500 0.026 0.000 1.100 357 K HN 0.143 nan 8.250 nan 0.000 0.438 358 D N 2.326 122.784 120.400 0.096 0.000 2.393 358 D HA -0.136 4.506 4.640 0.003 0.000 0.220 358 D C 1.017 177.406 176.300 0.148 0.000 0.974 358 D CA 0.837 54.933 54.000 0.161 0.000 0.931 358 D CB 0.464 41.341 40.800 0.128 0.000 0.889 358 D HN 0.649 nan 8.370 nan 0.000 0.512 359 A N -1.112 121.759 122.820 0.085 0.000 1.963 359 A HA 0.004 4.326 4.320 0.003 0.000 0.207 359 A C 2.407 180.018 177.584 0.044 0.000 1.243 359 A CA 0.215 52.290 52.037 0.064 0.000 0.728 359 A CB -0.473 18.551 19.000 0.040 0.000 0.895 359 A HN 0.344 nan 8.150 nan 0.000 0.467 360 c N -0.018 118.597 118.600 0.026 0.000 2.422 360 c HA -0.033 4.539 4.570 0.003 0.000 0.279 360 c C 2.505 176.591 174.090 -0.007 0.000 1.305 360 c CA 0.759 57.092 56.329 0.006 0.000 1.757 360 c CB -1.099 41.410 42.510 -0.001 0.000 1.962 360 c HN 0.508 nan 8.230 nan 0.000 0.499 361 L N 0.562 121.771 121.223 -0.024 0.000 2.044 361 L HA -0.070 4.272 4.340 0.003 0.000 0.205 361 L C 2.276 179.102 176.870 -0.074 0.000 1.075 361 L CA 1.921 56.673 54.840 -0.147 0.000 0.747 361 L CB -1.681 40.174 42.059 -0.341 0.000 0.903 361 L HN 0.284 nan 8.230 nan 0.000 0.435 362 D N 0.007 120.475 120.400 0.113 0.000 2.172 362 D HA -0.254 4.388 4.640 0.003 0.000 0.196 362 D C 2.199 178.549 176.300 0.083 0.000 0.999 362 D CA 1.387 55.494 54.000 0.178 0.000 0.856 362 D CB 0.185 41.075 40.800 0.151 0.000 0.934 362 D HN 0.324 nan 8.370 nan 0.000 0.453 363 K N 0.382 120.803 120.400 0.036 0.000 2.007 363 K HA -0.013 4.309 4.320 0.003 0.000 0.206 363 K C 2.077 178.666 176.600 -0.018 0.000 1.047 363 K CA 1.236 57.524 56.287 0.001 0.000 0.937 363 K CB -0.157 32.336 32.500 -0.012 0.000 0.718 363 K HN -0.020 nan 8.250 nan 0.000 0.438 364 A N 2.018 124.840 122.820 0.003 0.000 1.986 364 A HA -0.236 4.086 4.320 0.003 0.000 0.220 364 A C 2.088 179.706 177.584 0.058 0.000 1.171 364 A CA 1.988 54.058 52.037 0.054 0.000 0.640 364 A CB -0.630 18.443 19.000 0.122 0.000 0.811 364 A HN 0.520 nan 8.150 nan 0.000 0.451 365 K N -0.366 120.058 120.400 0.041 0.000 2.057 365 K HA -0.059 4.263 4.320 0.003 0.000 0.206 365 K C 1.909 178.532 176.600 0.038 0.000 1.050 365 K CA 1.263 57.588 56.287 0.065 0.000 0.935 365 K CB -0.286 32.280 32.500 0.110 0.000 0.715 365 K HN 0.474 nan 8.250 nan 0.000 0.439 366 L N 1.091 122.319 121.223 0.007 0.000 1.994 366 L HA -0.179 4.163 4.340 0.003 0.000 0.208 366 L C 2.572 179.381 176.870 -0.100 0.000 1.071 366 L CA 1.303 56.126 54.840 -0.030 0.000 0.745 366 L CB -0.300 41.740 42.059 -0.032 0.000 0.892 366 L HN 0.248 nan 8.230 nan 0.000 0.431 367 E N -0.709 119.368 120.200 -0.204 0.000 2.106 367 E HA -0.165 4.187 4.350 0.003 0.000 0.192 367 E C 1.140 177.356 176.600 -0.639 0.000 0.984 367 E CA 1.438 57.550 56.400 -0.479 0.000 0.806 367 E CB 0.064 29.357 29.700 -0.679 0.000 0.750 367 E HN 0.576 nan 8.360 nan 0.000 0.458 368 Y N -1.321 118.986 120.300 0.012 0.000 2.626 368 Y HA 0.359 4.911 4.550 0.003 0.000 0.248 368 Y C 1.314 177.221 175.900 0.010 0.000 1.147 368 Y CA -0.035 58.072 58.100 0.011 0.000 1.219 368 Y CB 0.740 39.207 38.460 0.012 0.000 1.279 368 Y HN 0.049 nan 8.280 nan 0.000 0.541 369 G N 2.054 110.921 108.800 0.112 0.000 2.296 369 G HA2 -0.332 3.630 3.960 0.003 0.000 0.282 369 G HA3 -0.332 3.630 3.960 0.003 0.000 0.282 369 G C 0.122 175.081 174.900 0.100 0.000 1.014 369 G CA 0.864 46.018 45.100 0.089 0.000 0.812 369 G HN 0.550 nan 8.290 nan 0.000 0.508 370 I N -2.394 118.250 120.570 0.124 0.000 2.404 370 I HA 0.874 5.046 4.170 0.003 0.000 0.293 370 I C -0.092 176.071 176.117 0.077 0.000 0.992 370 I CA -1.232 60.125 61.300 0.096 0.000 1.149 370 I CB 1.758 39.803 38.000 0.076 0.000 1.315 370 I HN 0.327 nan 8.210 nan 0.000 0.446 371 E N 5.547 125.788 120.200 0.067 0.000 2.410 371 E HA 0.702 5.054 4.350 0.003 0.000 0.269 371 E C -2.964 173.653 176.600 0.028 0.000 0.937 371 E CA -2.437 53.967 56.400 0.007 0.000 0.793 371 E CB 1.736 31.485 29.700 0.082 0.000 1.314 371 E HN 0.318 nan 8.360 nan 0.000 0.447 372 P HA 0.147 nan 4.420 nan 0.000 0.272 372 P C -0.030 177.294 177.300 0.040 0.000 1.223 372 P CA -0.075 63.040 63.100 0.024 0.000 0.784 372 P CB 0.575 32.295 31.700 0.033 0.000 0.923 373 G N 0.451 109.228 108.800 -0.038 0.000 2.599 373 G HA2 0.526 4.488 3.960 0.003 0.000 0.264 373 G HA3 0.526 4.488 3.960 0.003 0.000 0.264 373 G C -0.561 174.266 174.900 -0.122 0.000 1.200 373 G CA -0.171 44.854 45.100 -0.125 0.000 0.896 373 G HN 0.723 nan 8.290 nan 0.000 0.536 374 S N -1.404 114.117 115.700 -0.299 0.000 2.611 374 S HA 0.723 5.195 4.470 0.003 0.000 0.268 374 S C -1.477 172.721 174.600 -0.670 0.000 1.156 374 S CA -0.916 57.053 58.200 -0.384 0.000 0.817 374 S CB 1.345 64.515 63.200 -0.049 0.000 1.122 374 S HN 0.417 nan 8.310 nan 0.000 0.466 375 F N 0.375 119.927 119.950 -0.663 0.000 2.538 375 F HA 0.763 5.292 4.527 0.004 0.000 0.325 375 F C 1.360 177.085 175.800 -0.124 0.000 1.066 375 F CA 0.152 57.931 58.000 -0.367 0.000 0.946 375 F CB 2.018 40.751 39.000 -0.445 0.000 1.199 375 F HN 0.996 nan 8.300 nan 0.000 0.473 376 G N 0.054 108.939 108.800 0.142 0.000 2.913 376 G HA2 0.136 4.098 3.960 0.003 0.000 0.145 376 G HA3 0.136 4.098 3.960 0.003 0.000 0.145 376 G C -0.483 174.473 174.900 0.093 0.000 1.801 376 G CA -0.257 44.902 45.100 0.098 0.000 1.033 376 G HN 0.487 nan 8.290 nan 0.000 0.495 377 T N 0.812 115.409 114.554 0.072 0.000 2.738 377 T HA 0.435 4.788 4.350 0.003 0.000 0.293 377 T C -0.393 174.318 174.700 0.018 0.000 0.913 377 T CA -0.102 62.027 62.100 0.049 0.000 1.103 377 T CB 1.111 70.014 68.868 0.059 0.000 0.880 377 T HN 0.194 nan 8.240 nan 0.000 0.526 378 V N 5.114 125.006 119.914 -0.037 0.000 2.409 378 V HA 0.458 4.580 4.120 0.003 0.000 0.291 378 V C -0.013 176.017 176.094 -0.107 0.000 1.020 378 V CA -0.839 61.385 62.300 -0.127 0.000 0.848 378 V CB 1.608 33.205 31.823 -0.375 0.000 0.990 378 V HN 0.740 nan 8.190 nan 0.000 0.430 379 K N 3.554 123.927 120.400 -0.046 0.000 2.397 379 K HA 0.761 5.083 4.320 0.003 0.000 0.253 379 K C -1.483 175.053 176.600 -0.106 0.000 0.932 379 K CA -0.721 55.516 56.287 -0.084 0.000 0.795 379 K CB 2.750 35.225 32.500 -0.041 0.000 1.159 379 K HN 0.409 nan 8.250 nan 0.000 0.424 380 V N 4.376 124.173 119.914 -0.196 0.000 2.325 380 V HA 0.374 4.496 4.120 0.003 0.000 0.280 380 V C -1.059 174.987 176.094 -0.081 0.000 1.016 380 V CA -0.832 61.432 62.300 -0.060 0.000 0.818 380 V CB 0.009 31.833 31.823 0.002 0.000 1.019 380 V HN 0.566 nan 8.190 nan 0.000 0.434 381 F N 2.713 122.789 119.950 0.209 0.000 2.404 381 F HA 0.591 5.120 4.527 0.003 0.000 0.339 381 F C 0.464 176.331 175.800 0.112 0.000 1.105 381 F CA -0.665 57.444 58.000 0.181 0.000 1.087 381 F CB 0.915 39.960 39.000 0.074 0.000 1.143 381 F HN 0.509 nan 8.300 nan 0.000 0.491 382 D N 1.525 122.081 120.400 0.260 0.000 4.520 382 D HA -0.093 4.549 4.640 0.003 0.000 0.245 382 D C -1.299 175.060 176.300 0.099 0.000 1.068 382 D CA 0.238 54.330 54.000 0.153 0.000 1.211 382 D CB -0.900 39.982 40.800 0.137 0.000 0.818 382 D HN 0.222 nan 8.370 nan 0.000 0.392 383 V N 1.974 121.926 119.914 0.064 0.000 2.483 383 V HA 0.685 4.807 4.120 0.003 0.000 0.297 383 V C 0.376 176.479 176.094 0.015 0.000 1.027 383 V CA -0.327 61.991 62.300 0.029 0.000 0.855 383 V CB 2.429 34.255 31.823 0.006 0.000 0.995 383 V HN 0.428 nan 8.190 nan 0.000 0.424 384 T N 3.772 118.336 114.554 0.016 0.000 2.881 384 T HA 0.745 5.097 4.350 0.003 0.000 0.291 384 T C -0.349 174.375 174.700 0.039 0.000 0.990 384 T CA -0.381 61.732 62.100 0.022 0.000 0.976 384 T CB 1.687 70.571 68.868 0.027 0.000 0.970 384 T HN 0.929 nan 8.240 nan 0.000 0.438 385 A N 3.372 126.235 122.820 0.071 0.000 2.340 385 A HA 0.727 5.049 4.320 0.003 0.000 0.297 385 A C -0.135 177.645 177.584 0.327 0.000 1.195 385 A CA -0.833 51.302 52.037 0.164 0.000 0.769 385 A CB 0.903 20.007 19.000 0.174 0.000 1.163 385 A HN 0.763 nan 8.150 nan 0.000 0.472 386 R N 2.820 123.460 120.500 0.234 0.000 2.312 386 R HA 0.461 4.803 4.340 0.003 0.000 0.311 386 R C -1.009 175.371 176.300 0.133 0.000 1.004 386 R CA -0.503 55.727 56.100 0.218 0.000 0.902 386 R CB 0.570 30.934 30.300 0.107 0.000 1.073 386 R HN 0.613 nan 8.270 nan 0.000 0.457 387 F N 2.882 122.728 119.950 -0.173 0.000 2.518 387 F HA 0.411 4.940 4.527 0.002 0.000 0.359 387 F C 0.245 175.810 175.800 -0.391 0.000 1.118 387 F CA 1.164 58.801 58.000 -0.606 0.000 1.287 387 F CB 0.951 39.504 39.000 -0.746 0.000 1.132 387 F HN 0.635 nan 8.300 nan 0.000 0.587 388 G N 4.009 112.073 108.800 -1.227 0.000 2.695 388 G HA2 0.312 4.274 3.960 0.003 0.000 0.290 388 G HA3 0.312 4.274 3.960 0.003 0.000 0.290 388 G C -1.454 172.733 174.900 -1.189 0.000 1.410 388 G CA -0.570 43.966 45.100 -0.939 0.000 0.844 388 G HN 0.565 nan 8.290 nan 0.000 0.478 389 Y N -0.194 119.829 120.300 -0.462 0.000 2.457 389 Y HA 0.266 4.818 4.550 0.002 0.000 0.263 389 Y C 1.412 177.208 175.900 -0.174 0.000 1.164 389 Y CA -0.224 57.699 58.100 -0.295 0.000 1.274 389 Y CB 0.688 39.057 38.460 -0.152 0.000 1.097 389 Y HN 0.306 nan 8.280 nan 0.000 0.523 390 N N 0.271 118.929 118.700 -0.071 0.000 2.517 390 N HA 0.289 5.031 4.740 0.003 0.000 0.285 390 N C -0.236 175.247 175.510 -0.044 0.000 1.528 390 N CA 0.014 53.049 53.050 -0.025 0.000 0.892 390 N CB 0.658 39.139 38.487 -0.009 0.000 1.356 390 N HN 0.042 nan 8.380 nan 0.000 0.495 391 A N 0.326 123.110 122.820 -0.059 0.000 2.386 391 A HA 0.210 4.532 4.320 0.003 0.000 0.248 391 A C 0.133 177.721 177.584 0.006 0.000 1.082 391 A CA 0.001 52.018 52.037 -0.034 0.000 0.789 391 A CB 0.450 19.429 19.000 -0.035 0.000 1.025 391 A HN 0.076 nan 8.150 nan 0.000 0.490 392 D N 0.436 120.837 120.400 0.003 0.000 2.389 392 D HA 0.491 5.133 4.640 0.003 0.000 0.247 392 D C -0.490 175.823 176.300 0.022 0.000 1.128 392 D CA 0.758 54.763 54.000 0.008 0.000 0.884 392 D CB 0.706 41.517 40.800 0.019 0.000 1.194 392 D HN 0.366 nan 8.370 nan 0.000 0.441 393 L N 2.500 123.739 121.223 0.027 0.000 2.431 393 L HA 0.324 4.666 4.340 0.003 0.000 0.266 393 L C 0.063 176.960 176.870 0.045 0.000 0.978 393 L CA -1.067 53.806 54.840 0.056 0.000 0.822 393 L CB 1.976 44.112 42.059 0.128 0.000 1.310 393 L HN 0.008 nan 8.230 nan 0.000 0.409 394 K N 1.687 122.097 120.400 0.017 0.000 2.098 394 K HA 0.185 4.507 4.320 0.003 0.000 0.257 394 K C 0.485 177.066 176.600 -0.031 0.000 0.999 394 K CA -0.407 55.883 56.287 0.005 0.000 0.924 394 K CB 1.474 33.972 32.500 -0.003 0.000 1.028 394 K HN 0.591 nan 8.250 nan 0.000 0.466 395 Q N 1.122 120.900 119.800 -0.036 0.000 2.096 395 Q HA -0.203 4.139 4.340 0.003 0.000 0.204 395 Q C 0.589 176.385 176.000 -0.341 0.000 0.982 395 Q CA 2.118 57.743 55.803 -0.297 0.000 0.850 395 Q CB 0.123 28.709 28.738 -0.252 0.000 0.901 395 Q HN 0.623 nan 8.270 nan 0.000 0.422 396 D N -1.004 119.295 120.400 -0.168 0.000 2.338 396 D HA -0.106 4.536 4.640 0.003 0.000 0.239 396 D C 0.902 177.115 176.300 -0.146 0.000 1.095 396 D CA 0.465 54.386 54.000 -0.131 0.000 0.888 396 D CB 0.055 40.824 40.800 -0.051 0.000 0.899 396 D HN 0.359 nan 8.370 nan 0.000 0.525 397 Q N -0.482 119.226 119.800 -0.153 0.000 2.378 397 Q HA 0.272 4.614 4.340 0.003 0.000 0.229 397 Q C 2.062 177.922 176.000 -0.232 0.000 0.882 397 Q CA -0.154 55.587 55.803 -0.104 0.000 0.936 397 Q CB 0.478 29.215 28.738 -0.001 0.000 1.092 397 Q HN 0.254 nan 8.270 nan 0.000 0.535 398 L N 1.126 122.200 121.223 -0.247 0.000 2.261 398 L HA -0.201 4.141 4.340 0.003 0.000 0.216 398 L C 1.048 177.881 176.870 -0.062 0.000 1.114 398 L CA 0.823 55.592 54.840 -0.119 0.000 0.777 398 L CB -0.301 41.610 42.059 -0.248 0.000 0.910 398 L HN 0.207 nan 8.230 nan 0.000 0.440 399 D N -0.861 119.378 120.400 -0.269 0.000 2.348 399 D HA -0.135 4.507 4.640 0.003 0.000 0.216 399 D C 1.556 177.726 176.300 -0.216 0.000 0.970 399 D CA 0.953 54.811 54.000 -0.236 0.000 0.889 399 D CB -0.000 40.618 40.800 -0.302 0.000 0.912 399 D HN 0.364 nan 8.370 nan 0.000 0.524 400 Y N -0.924 119.336 120.300 -0.067 0.000 2.529 400 Y HA 0.106 4.658 4.550 0.003 0.000 0.290 400 Y C 1.251 177.158 175.900 0.010 0.000 1.177 400 Y CA -0.292 57.776 58.100 -0.053 0.000 1.305 400 Y CB -0.697 37.611 38.460 -0.254 0.000 1.047 400 Y HN -0.094 nan 8.280 nan 0.000 0.522 401 F N -0.354 119.721 119.950 0.209 0.000 2.802 401 F HA -0.070 4.459 4.527 0.003 0.000 0.300 401 F C 2.359 178.231 175.800 0.119 0.000 1.168 401 F CA 0.463 58.555 58.000 0.153 0.000 1.433 401 F CB -0.646 38.405 39.000 0.086 0.000 1.115 401 F HN 0.086 nan 8.300 nan 0.000 0.582 402 S N -0.871 114.990 115.700 0.268 0.000 2.400 402 S HA -0.218 4.254 4.470 0.003 0.000 0.232 402 S C 2.127 176.813 174.600 0.144 0.000 1.025 402 S CA 1.706 60.012 58.200 0.176 0.000 0.993 402 S CB -1.149 62.135 63.200 0.141 0.000 0.808 402 S HN 0.493 nan 8.310 nan 0.000 0.478 403 T N 0.388 115.030 114.554 0.146 0.000 2.814 403 T HA 0.033 4.385 4.350 0.003 0.000 0.254 403 T C 2.147 176.870 174.700 0.038 0.000 1.037 403 T CA 1.140 63.269 62.100 0.050 0.000 1.143 403 T CB -0.942 67.879 68.868 -0.078 0.000 0.866 403 T HN 0.589 nan 8.240 nan 0.000 0.431 404 S N 1.285 117.026 115.700 0.068 0.000 2.439 404 S HA 0.173 4.645 4.470 0.003 0.000 0.224 404 S C 1.163 175.842 174.600 0.132 0.000 1.029 404 S CA 0.244 58.493 58.200 0.082 0.000 0.946 404 S CB -0.416 62.845 63.200 0.102 0.000 0.797 404 S HN 0.495 nan 8.310 nan 0.000 0.504 405 N N 1.989 120.813 118.700 0.207 0.000 2.723 405 N HA 0.355 5.097 4.740 0.003 0.000 0.290 405 N C -2.298 173.276 175.510 0.107 0.000 1.882 405 N CA -2.183 50.955 53.050 0.146 0.000 0.851 405 N CB 1.163 39.730 38.487 0.133 0.000 1.234 405 N HN 0.044 nan 8.380 nan 0.000 0.491 406 P HA -0.083 nan 4.420 nan 0.000 0.222 406 P C 0.955 178.277 177.300 0.036 0.000 1.147 406 P CA 0.892 64.033 63.100 0.069 0.000 0.790 406 P CB 0.357 32.088 31.700 0.051 0.000 0.780 407 M N -1.640 117.969 119.600 0.015 0.000 2.495 407 M HA 0.142 4.624 4.480 0.003 0.000 0.237 407 M C 0.597 176.877 176.300 -0.035 0.000 1.131 407 M CA 0.078 55.375 55.300 -0.006 0.000 1.032 407 M CB -0.689 31.907 32.600 -0.007 0.000 1.513 407 M HN -0.099 nan 8.290 nan 0.000 0.488 408 c N 2.706 121.269 118.600 -0.061 0.000 4.268 408 c HA -0.196 4.376 4.570 0.003 0.000 0.299 408 c C 0.394 174.366 174.090 -0.197 0.000 1.429 408 c CA 0.340 56.565 56.329 -0.173 0.000 2.018 408 c CB -2.279 40.160 42.510 -0.117 0.000 1.277 408 c HN 0.436 nan 8.230 nan 0.000 0.767 409 K N 0.159 120.473 120.400 -0.143 0.000 2.451 409 K HA 0.285 4.607 4.320 0.003 0.000 0.280 409 K C 1.111 177.637 176.600 -0.123 0.000 1.020 409 K CA 0.489 56.717 56.287 -0.099 0.000 1.008 409 K CB 0.107 32.582 32.500 -0.041 0.000 0.917 409 K HN 0.611 nan 8.250 nan 0.000 0.478 410 R N -0.764 119.682 120.500 -0.089 0.000 3.862 410 R HA -0.131 4.211 4.340 0.003 0.000 0.398 410 R C -0.940 175.324 176.300 -0.060 0.000 1.110 410 R CA 0.193 56.259 56.100 -0.056 0.000 1.010 410 R CB -1.985 28.315 30.300 0.000 0.000 1.613 410 R HN 0.279 nan 8.270 nan 0.000 0.530 411 V N 1.453 121.304 119.914 -0.105 0.000 2.427 411 V HA 0.439 4.561 4.120 0.003 0.000 0.286 411 V C 0.971 177.074 176.094 0.015 0.000 1.034 411 V CA -0.504 61.757 62.300 -0.065 0.000 0.893 411 V CB 1.485 33.206 31.823 -0.170 0.000 0.982 411 V HN 0.392 nan 8.190 nan 0.000 0.452 412 c N 5.616 124.260 118.600 0.072 0.000 2.470 412 c HA 0.886 5.458 4.570 0.003 0.000 0.341 412 c C -0.530 173.641 174.090 0.135 0.000 1.190 412 c CA -1.014 55.364 56.329 0.081 0.000 1.904 412 c CB 1.131 43.680 42.510 0.066 0.000 2.354 412 c HN 0.825 nan 8.230 nan 0.000 0.509 413 L N 3.960 125.231 121.223 0.080 0.000 2.280 413 L HA 0.679 5.021 4.340 0.003 0.000 0.287 413 L C -2.343 174.467 176.870 -0.101 0.000 1.023 413 L CA -2.196 52.622 54.840 -0.037 0.000 0.819 413 L CB 0.821 42.881 42.059 0.003 0.000 1.212 413 L HN 0.586 nan 8.230 nan 0.000 0.420 414 P HA 0.151 nan 4.420 nan 0.000 0.269 414 P C -0.548 176.611 177.300 -0.235 0.000 1.209 414 P CA -0.218 62.724 63.100 -0.264 0.000 0.776 414 P CB 0.203 31.585 31.700 -0.530 0.000 0.876 415 T N -0.828 113.586 114.554 -0.233 0.000 2.802 415 T HA 0.110 4.462 4.350 0.003 0.000 0.305 415 T C 1.268 175.860 174.700 -0.179 0.000 1.053 415 T CA -0.300 61.703 62.100 -0.162 0.000 1.058 415 T CB 0.444 69.233 68.868 -0.132 0.000 0.988 415 T HN 0.258 nan 8.240 nan 0.000 0.539 416 K N 0.427 120.755 120.400 -0.120 0.000 2.152 416 K HA -0.136 4.186 4.320 0.003 0.000 0.206 416 K C 2.331 178.847 176.600 -0.141 0.000 1.048 416 K CA 1.353 57.567 56.287 -0.123 0.000 0.933 416 K CB -0.088 32.358 32.500 -0.091 0.000 0.721 416 K HN 0.616 nan 8.250 nan 0.000 0.447 417 E N 1.192 121.317 120.200 -0.125 0.000 2.048 417 E HA -0.256 4.096 4.350 0.003 0.000 0.202 417 E C 2.057 178.564 176.600 -0.154 0.000 1.021 417 E CA 1.665 57.996 56.400 -0.114 0.000 0.825 417 E CB -0.280 29.363 29.700 -0.094 0.000 0.756 417 E HN 0.433 nan 8.360 nan 0.000 0.454 418 Q N -1.742 117.868 119.800 -0.316 0.000 2.083 418 Q HA -0.039 4.303 4.340 0.003 0.000 0.198 418 Q C 0.600 176.409 176.000 -0.318 0.000 0.969 418 Q CA 0.761 56.182 55.803 -0.637 0.000 0.838 418 Q CB 0.367 28.201 28.738 -1.506 0.000 0.900 418 Q HN 0.288 nan 8.270 nan 0.000 0.436 419 W N 0.051 121.080 121.300 -0.452 0.000 3.423 419 W HA 0.153 4.815 4.660 0.004 0.000 0.330 419 W C 0.090 176.536 176.519 -0.121 0.000 1.102 419 W CA -0.201 57.031 57.345 -0.188 0.000 1.261 419 W CB 1.264 30.643 29.460 -0.135 0.000 1.283 419 W HN 0.045 nan 8.180 nan 0.000 0.447 420 S N 2.881 118.213 115.700 -0.613 0.000 2.428 420 S HA -0.065 4.407 4.470 0.003 0.000 0.230 420 S C 0.631 175.043 174.600 -0.314 0.000 1.014 420 S CA 0.803 58.767 58.200 -0.394 0.000 0.957 420 S CB -0.024 62.966 63.200 -0.350 0.000 0.784 420 S HN 0.406 nan 8.310 nan 0.000 0.499 421 K N 2.958 123.096 120.400 -0.437 0.000 2.333 421 K HA 0.231 4.553 4.320 0.003 0.000 0.241 421 K C -0.390 176.284 176.600 0.123 0.000 1.193 421 K CA 0.042 56.283 56.287 -0.077 0.000 1.142 421 K CB 0.061 32.591 32.500 0.050 0.000 1.731 421 K HN 0.564 nan 8.250 nan 0.000 0.344 422 Q N -0.245 119.601 119.800 0.076 0.000 2.349 422 Q HA 0.034 4.376 4.340 0.003 0.000 0.287 422 Q C 1.039 177.119 176.000 0.132 0.000 1.044 422 Q CA 1.107 56.961 55.803 0.085 0.000 0.918 422 Q CB 0.406 29.210 28.738 0.110 0.000 1.242 422 Q HN 0.835 nan 8.270 nan 0.000 0.405 423 G N 1.510 110.242 108.800 -0.115 0.000 2.232 423 G HA2 -0.291 3.671 3.960 0.003 0.000 0.226 423 G HA3 -0.291 3.671 3.960 0.003 0.000 0.226 423 G C 0.758 175.590 174.900 -0.115 0.000 0.996 423 G CA 0.181 45.202 45.100 -0.132 0.000 0.626 423 G HN 0.621 nan 8.290 nan 0.000 0.509 424 Q N -0.706 119.058 119.800 -0.060 0.000 2.378 424 Q HA 0.387 4.729 4.340 0.003 0.000 0.205 424 Q C 0.431 176.168 176.000 -0.439 0.000 0.954 424 Q CA 1.111 56.881 55.803 -0.055 0.000 0.901 424 Q CB 0.529 29.426 28.738 0.265 0.000 0.981 424 Q HN 0.650 nan 8.270 nan 0.000 0.483 425 I N -0.830 119.352 120.570 -0.646 0.000 2.722 425 I HA 0.268 4.440 4.170 0.003 0.000 0.292 425 I C -1.872 173.834 176.117 -0.686 0.000 1.267 425 I CA -0.801 60.017 61.300 -0.803 0.000 1.036 425 I CB 1.432 38.591 38.000 -1.401 0.000 1.281 425 I HN -0.163 nan 8.210 nan 0.000 0.423 426 Y N 5.983 126.147 120.300 -0.226 0.000 2.602 426 Y HA 0.730 5.282 4.550 0.003 0.000 0.342 426 Y C -0.487 175.389 175.900 -0.040 0.000 1.029 426 Y CA -0.790 57.247 58.100 -0.104 0.000 1.080 426 Y CB 2.015 40.417 38.460 -0.096 0.000 1.284 426 Y HN 0.306 nan 8.280 nan 0.000 0.485 427 I N 1.322 121.992 120.570 0.166 0.000 2.465 427 I HA 0.790 4.962 4.170 0.003 0.000 0.291 427 I C 0.153 176.335 176.117 0.108 0.000 1.014 427 I CA -0.223 61.148 61.300 0.118 0.000 1.093 427 I CB 1.775 39.842 38.000 0.111 0.000 1.267 427 I HN 0.790 nan 8.210 nan 0.000 0.431 428 G N 5.792 114.649 108.800 0.094 0.000 2.428 428 G HA2 0.450 4.412 3.960 0.003 0.000 0.304 428 G HA3 0.450 4.412 3.960 0.003 0.000 0.304 428 G C -3.350 171.599 174.900 0.082 0.000 1.303 428 G CA -0.821 44.325 45.100 0.077 0.000 0.825 428 G HN 0.220 nan 8.290 nan 0.000 0.484 429 P HA 0.325 nan 4.420 nan 0.000 0.272 429 P C 0.206 177.519 177.300 0.022 0.000 1.230 429 P CA -0.092 62.961 63.100 -0.079 0.000 0.788 429 P CB 0.794 32.539 31.700 0.076 0.000 0.949 430 S N 0.916 116.423 115.700 -0.322 0.000 2.560 430 S HA 0.037 4.509 4.470 0.003 0.000 0.276 430 S C 1.274 175.942 174.600 0.113 0.000 1.350 430 S CA 0.085 58.202 58.200 -0.137 0.000 1.024 430 S CB -0.121 62.873 63.200 -0.342 0.000 0.864 430 S HN 0.367 nan 8.310 nan 0.000 0.536 431 L N 0.210 121.542 121.223 0.182 0.000 2.586 431 L HA 0.433 4.775 4.340 0.003 0.000 0.204 431 L C 0.831 177.882 176.870 0.301 0.000 1.053 431 L CA 0.367 55.306 54.840 0.166 0.000 0.856 431 L CB -0.136 41.899 42.059 -0.041 0.000 1.192 431 L HN 0.723 nan 8.230 nan 0.000 0.484 432 A N -1.185 121.777 122.820 0.237 0.000 2.524 432 A HA 0.748 5.070 4.320 0.003 0.000 0.289 432 A C 0.220 177.821 177.584 0.030 0.000 1.248 432 A CA 0.273 52.361 52.037 0.084 0.000 0.712 432 A CB 0.759 19.731 19.000 -0.047 0.000 1.312 432 A HN 0.017 nan 8.150 nan 0.000 0.441 433 A N -1.048 121.683 122.820 -0.147 0.000 1.943 433 A HA 0.513 4.835 4.320 0.003 0.000 0.213 433 A C 0.395 177.941 177.584 -0.063 0.000 1.181 433 A CA 1.393 53.366 52.037 -0.106 0.000 0.653 433 A CB -0.173 18.718 19.000 -0.181 0.000 0.833 433 A HN 1.173 nan 8.150 nan 0.000 0.451 434 V N 0.399 120.259 119.914 -0.089 0.000 2.760 434 V HA 0.452 4.574 4.120 0.003 0.000 0.309 434 V C -1.069 174.961 176.094 -0.106 0.000 1.077 434 V CA -0.387 61.862 62.300 -0.085 0.000 0.910 434 V CB 1.811 33.571 31.823 -0.106 0.000 1.008 434 V HN 0.322 nan 8.190 nan 0.000 0.424 435 I N 3.531 124.047 120.570 -0.090 0.000 2.406 435 I HA 0.498 4.670 4.170 0.003 0.000 0.290 435 I C -1.068 174.988 176.117 -0.101 0.000 0.999 435 I CA -0.171 61.057 61.300 -0.120 0.000 1.124 435 I CB 1.921 39.865 38.000 -0.094 0.000 1.289 435 I HN 0.570 nan 8.210 nan 0.000 0.441 436 D N 4.700 125.020 120.400 -0.134 0.000 2.389 436 D HA 0.114 4.756 4.640 0.003 0.000 0.256 436 D C 0.535 176.763 176.300 -0.121 0.000 1.239 436 D CA -0.291 53.634 54.000 -0.126 0.000 0.925 436 D CB 1.405 42.108 40.800 -0.162 0.000 1.145 436 D HN 0.601 nan 8.370 nan 0.000 0.542 437 T N 0.197 114.705 114.554 -0.076 0.000 3.278 437 T HA 0.118 4.470 4.350 0.003 0.000 0.251 437 T C 0.810 175.481 174.700 -0.049 0.000 1.039 437 T CA -0.231 61.840 62.100 -0.047 0.000 0.935 437 T CB -0.338 68.532 68.868 0.002 0.000 1.034 437 T HN 0.143 nan 8.240 nan 0.000 0.575 438 T N 5.266 119.750 114.554 -0.118 0.000 2.928 438 T HA 0.259 4.611 4.350 0.003 0.000 0.305 438 T C -2.467 172.170 174.700 -0.106 0.000 1.035 438 T CA -0.691 61.304 62.100 -0.174 0.000 1.145 438 T CB 0.623 69.251 68.868 -0.399 0.000 0.963 438 T HN 0.321 nan 8.240 nan 0.000 0.545 439 P HA 0.341 nan 4.420 nan 0.000 0.293 439 P C 0.545 177.829 177.300 -0.026 0.000 1.300 439 P CA -0.517 62.573 63.100 -0.016 0.000 0.792 439 P CB 1.031 32.752 31.700 0.035 0.000 0.925 440 E N 1.998 122.179 120.200 -0.031 0.000 1.928 440 E HA -0.095 4.257 4.350 0.003 0.000 0.215 440 E C 0.203 176.789 176.600 -0.024 0.000 0.964 440 E CA 1.464 57.841 56.400 -0.037 0.000 0.882 440 E CB -1.221 28.458 29.700 -0.034 0.000 0.814 440 E HN 0.409 nan 8.360 nan 0.000 0.565 441 T N 0.422 114.969 114.554 -0.011 0.000 2.743 441 T HA 0.446 4.798 4.350 0.003 0.000 0.293 441 T C -0.244 174.466 174.700 0.016 0.000 0.945 441 T CA -0.151 61.946 62.100 -0.005 0.000 1.030 441 T CB 0.666 69.529 68.868 -0.008 0.000 0.912 441 T HN 0.156 nan 8.240 nan 0.000 0.483 442 S N 2.189 117.902 115.700 0.020 0.000 2.583 442 S HA 0.211 4.683 4.470 0.003 0.000 0.294 442 S C 0.535 175.140 174.600 0.008 0.000 1.121 442 S CA -0.854 57.382 58.200 0.060 0.000 0.910 442 S CB 0.887 64.161 63.200 0.122 0.000 1.102 442 S HN 0.668 nan 8.310 nan 0.000 0.451 443 K N 2.182 122.529 120.400 -0.088 0.000 2.520 443 K HA -0.084 4.238 4.320 0.003 0.000 0.197 443 K C -0.602 175.704 176.600 -0.490 0.000 1.044 443 K CA 1.268 57.352 56.287 -0.339 0.000 0.938 443 K CB -0.232 31.956 32.500 -0.519 0.000 0.767 443 K HN 0.601 nan 8.250 nan 0.000 0.481 444 Y N 0.260 120.589 120.300 0.048 0.000 2.805 444 Y HA 0.298 4.850 4.550 0.003 0.000 0.339 444 Y C -0.632 175.318 175.900 0.082 0.000 1.012 444 Y CA -1.391 56.751 58.100 0.069 0.000 1.262 444 Y CB 0.828 39.333 38.460 0.076 0.000 1.100 444 Y HN -0.135 nan 8.280 nan 0.000 0.559 445 D N 1.375 121.880 120.400 0.174 0.000 2.661 445 D HA 0.424 5.066 4.640 0.003 0.000 0.228 445 D C -1.478 174.930 176.300 0.180 0.000 1.210 445 D CA -0.681 53.394 54.000 0.126 0.000 0.826 445 D CB 1.759 42.574 40.800 0.026 0.000 1.542 445 D HN 0.208 nan 8.370 nan 0.000 0.447 446 Y N -0.604 119.709 120.300 0.022 0.000 2.576 446 Y HA 0.676 5.228 4.550 0.003 0.000 0.346 446 Y C -1.313 174.552 175.900 -0.057 0.000 1.018 446 Y CA -1.074 57.026 58.100 -0.000 0.000 1.050 446 Y CB 1.401 39.891 38.460 0.050 0.000 1.280 446 Y HN 0.111 nan 8.280 nan 0.000 0.474 447 D N 1.398 121.768 120.400 -0.049 0.000 2.362 447 D HA 0.389 5.031 4.640 0.003 0.000 0.247 447 D C -1.092 175.084 176.300 -0.206 0.000 1.050 447 D CA -0.649 53.232 54.000 -0.198 0.000 0.839 447 D CB 2.774 43.466 40.800 -0.181 0.000 1.283 447 D HN 0.455 nan 8.370 nan 0.000 0.477 448 V N 2.327 122.035 119.914 -0.344 0.000 2.320 448 V HA 0.129 4.252 4.120 0.003 0.000 0.265 448 V C 0.415 176.312 176.094 -0.328 0.000 1.048 448 V CA -0.600 61.448 62.300 -0.420 0.000 0.865 448 V CB 0.424 31.913 31.823 -0.556 0.000 1.043 448 V HN 0.322 nan 8.190 nan 0.000 0.474 449 K N 3.418 123.636 120.400 -0.303 0.000 2.276 449 K HA 0.428 4.750 4.320 0.003 0.000 0.285 449 K C 0.395 176.680 176.600 -0.524 0.000 1.062 449 K CA -0.173 55.872 56.287 -0.403 0.000 0.918 449 K CB 1.011 33.310 32.500 -0.335 0.000 1.055 449 K HN 0.790 nan 8.250 nan 0.000 0.477 450 T N 0.299 114.488 114.554 -0.608 0.000 2.797 450 T HA 0.498 4.850 4.350 0.003 0.000 0.279 450 T C -0.103 174.173 174.700 -0.706 0.000 0.991 450 T CA -0.716 61.091 62.100 -0.489 0.000 0.979 450 T CB 0.420 69.126 68.868 -0.269 0.000 0.943 450 T HN 0.217 nan 8.240 nan 0.000 0.444 451 F N 0.844 120.673 119.950 -0.201 0.000 2.750 451 F HA 0.474 5.002 4.527 0.003 0.000 0.295 451 F C 1.219 177.004 175.800 -0.025 0.000 1.251 451 F CA -1.360 56.583 58.000 -0.095 0.000 1.043 451 F CB -0.178 38.789 39.000 -0.056 0.000 1.928 451 F HN 0.482 nan 8.300 nan 0.000 0.526 452 N N 0.851 119.710 118.700 0.265 0.000 1.819 452 N HA -0.084 4.658 4.740 0.003 0.000 0.306 452 N C -1.336 174.218 175.510 0.073 0.000 1.336 452 N CA 0.249 53.384 53.050 0.141 0.000 0.875 452 N CB -0.474 38.104 38.487 0.151 0.000 1.195 452 N HN 0.309 nan 8.380 nan 0.000 0.493 453 V N 4.800 124.725 119.914 0.017 0.000 2.444 453 V HA 0.387 4.509 4.120 0.003 0.000 0.294 453 V C 0.071 176.142 176.094 -0.038 0.000 1.022 453 V CA -0.716 61.571 62.300 -0.023 0.000 0.850 453 V CB 1.582 33.365 31.823 -0.067 0.000 0.992 453 V HN 0.516 nan 8.190 nan 0.000 0.426 454 K N 4.819 125.197 120.400 -0.036 0.000 2.400 454 K HA 0.835 5.158 4.320 0.003 0.000 0.246 454 K C -1.003 175.554 176.600 -0.072 0.000 0.995 454 K CA -1.106 55.154 56.287 -0.044 0.000 0.840 454 K CB 2.996 35.492 32.500 -0.008 0.000 1.293 454 K HN 0.476 nan 8.250 nan 0.000 0.445 455 R N 0.732 121.179 120.500 -0.088 0.000 2.771 455 R HA 0.588 4.930 4.340 0.003 0.000 0.274 455 R C -0.856 175.480 176.300 0.060 0.000 0.987 455 R CA -0.806 55.237 56.100 -0.095 0.000 0.908 455 R CB 1.766 31.792 30.300 -0.456 0.000 1.213 455 R HN 0.506 nan 8.270 nan 0.000 0.468 456 I N 2.074 122.785 120.570 0.234 0.000 2.533 456 I HA 0.213 4.385 4.170 0.003 0.000 0.290 456 I C -0.386 175.899 176.117 0.279 0.000 1.056 456 I CA -0.858 60.562 61.300 0.199 0.000 1.057 456 I CB 2.024 40.108 38.000 0.139 0.000 1.240 456 I HN 0.669 nan 8.210 nan 0.000 0.423 457 N N 2.543 121.337 118.700 0.155 0.000 2.713 457 N HA -0.239 4.503 4.740 0.003 0.000 0.251 457 N C -0.403 175.025 175.510 -0.137 0.000 1.117 457 N CA 1.030 54.113 53.050 0.055 0.000 0.770 457 N CB -1.716 36.816 38.487 0.075 0.000 1.137 457 N HN 0.395 nan 8.380 nan 0.000 0.566 458 F N 1.525 121.329 119.950 -0.244 0.000 2.553 458 F HA 0.236 4.765 4.527 0.003 0.000 0.356 458 F C -0.768 174.719 175.800 -0.522 0.000 1.142 458 F CA -1.033 56.661 58.000 -0.511 0.000 1.322 458 F CB -0.017 38.873 39.000 -0.184 0.000 1.126 458 F HN -0.025 nan 8.300 nan 0.000 0.599 459 P HA 0.189 nan 4.420 nan 0.000 0.282 459 P C -0.702 176.526 177.300 -0.120 0.000 1.287 459 P CA -0.445 62.480 63.100 -0.293 0.000 0.792 459 P CB 1.007 32.516 31.700 -0.319 0.000 1.163 460 V N 1.189 121.052 119.914 -0.084 0.000 2.740 460 V HA 0.055 4.177 4.120 0.003 0.000 0.303 460 V C 0.056 176.118 176.094 -0.052 0.000 1.054 460 V CA 0.249 62.516 62.300 -0.055 0.000 1.106 460 V CB -1.120 30.680 31.823 -0.039 0.000 0.957 460 V HN 0.691 nan 8.190 nan 0.000 0.486 461 N N 2.916 121.579 118.700 -0.061 0.000 2.738 461 N HA -0.150 4.592 4.740 0.003 0.000 0.249 461 N C -0.243 175.183 175.510 -0.140 0.000 1.047 461 N CA 1.271 54.270 53.050 -0.085 0.000 0.707 461 N CB -1.494 36.961 38.487 -0.054 0.000 0.937 461 N HN 1.060 nan 8.380 nan 0.000 0.545 462 S N -1.419 114.196 115.700 -0.142 0.000 2.689 462 S HA 0.586 5.058 4.470 0.003 0.000 0.306 462 S C -0.369 174.087 174.600 -0.241 0.000 1.104 462 S CA -0.955 57.144 58.200 -0.168 0.000 0.973 462 S CB 2.027 65.269 63.200 0.069 0.000 1.121 462 S HN 0.221 nan 8.310 nan 0.000 0.523 463 H N 0.847 119.930 119.070 0.022 0.000 2.548 463 H HA 0.343 4.902 4.556 0.004 0.000 0.331 463 H C 0.771 176.006 175.328 -0.156 0.000 1.093 463 H CA -0.392 55.613 56.048 -0.071 0.000 1.367 463 H CB 1.638 31.335 29.762 -0.108 0.000 1.455 463 H HN 0.847 nan 8.280 nan 0.000 0.519 464 K N 2.136 122.493 120.400 -0.072 0.000 2.020 464 K HA 0.012 4.334 4.320 0.003 0.000 0.206 464 K C 0.002 176.512 176.600 -0.149 0.000 1.038 464 K CA 0.917 57.097 56.287 -0.178 0.000 0.947 464 K CB 0.372 32.775 32.500 -0.162 0.000 0.744 464 K HN 0.401 nan 8.250 nan 0.000 0.442 465 T N 0.901 115.382 114.554 -0.121 0.000 2.829 465 T HA 0.471 4.823 4.350 0.003 0.000 0.280 465 T C -0.649 173.936 174.700 -0.192 0.000 0.999 465 T CA -0.609 61.402 62.100 -0.148 0.000 0.983 465 T CB 1.497 70.278 68.868 -0.145 0.000 0.968 465 T HN 0.113 nan 8.240 nan 0.000 0.446 466 I N 4.284 124.695 120.570 -0.266 0.000 2.382 466 I HA 0.346 4.518 4.170 0.003 0.000 0.285 466 I C -0.524 175.381 176.117 -0.352 0.000 1.007 466 I CA -0.677 60.354 61.300 -0.449 0.000 1.142 466 I CB 1.219 38.827 38.000 -0.654 0.000 1.289 466 I HN 0.706 nan 8.210 nan 0.000 0.453 467 D N 2.418 122.632 120.400 -0.310 0.000 2.654 467 D HA 0.119 4.762 4.640 0.003 0.000 0.255 467 D C 0.809 177.011 176.300 -0.165 0.000 1.101 467 D CA -0.639 53.237 54.000 -0.208 0.000 1.116 467 D CB 0.753 41.456 40.800 -0.162 0.000 1.348 467 D HN 0.204 nan 8.370 nan 0.000 0.609 468 T N -1.300 113.191 114.554 -0.106 0.000 2.969 468 T HA -0.124 4.228 4.350 0.003 0.000 0.271 468 T C 0.622 175.298 174.700 -0.041 0.000 1.127 468 T CA 1.702 63.768 62.100 -0.056 0.000 1.102 468 T CB -0.727 68.113 68.868 -0.047 0.000 0.855 468 T HN 0.437 nan 8.240 nan 0.000 0.536 469 N N -0.771 117.889 118.700 -0.065 0.000 2.181 469 N HA 0.140 4.882 4.740 0.003 0.000 0.207 469 N C -0.276 175.209 175.510 -0.041 0.000 1.182 469 N CA -0.126 52.898 53.050 -0.043 0.000 0.893 469 N CB 0.808 39.267 38.487 -0.046 0.000 1.032 469 N HN 0.147 nan 8.380 nan 0.000 0.513 470 T N 1.855 116.354 114.554 -0.090 0.000 2.928 470 T HA -0.009 4.343 4.350 0.003 0.000 0.305 470 T C 0.360 175.082 174.700 0.036 0.000 1.035 470 T CA -0.034 62.009 62.100 -0.095 0.000 1.145 470 T CB 0.512 69.167 68.868 -0.355 0.000 0.963 470 T HN 0.269 nan 8.240 nan 0.000 0.545 471 E N 1.992 122.238 120.200 0.076 0.000 2.442 471 E HA 0.337 4.689 4.350 0.003 0.000 0.260 471 E C -0.063 176.651 176.600 0.190 0.000 1.148 471 E CA -0.725 55.743 56.400 0.114 0.000 0.976 471 E CB 0.442 30.206 29.700 0.106 0.000 0.967 471 E HN 0.623 nan 8.360 nan 0.000 0.454 472 S N 0.411 116.190 115.700 0.131 0.000 2.595 472 S HA 0.527 4.999 4.470 0.003 0.000 0.270 472 S C -1.165 173.450 174.600 0.025 0.000 1.145 472 S CA -0.416 57.834 58.200 0.083 0.000 0.825 472 S CB 1.662 64.828 63.200 -0.056 0.000 1.107 472 S HN 0.920 nan 8.310 nan 0.000 0.461 473 S N 0.476 116.177 115.700 0.002 0.000 2.560 473 S HA 0.474 4.946 4.470 0.003 0.000 0.283 473 S C -1.181 173.420 174.600 0.001 0.000 1.141 473 S CA -0.725 57.477 58.200 0.004 0.000 0.902 473 S CB 1.576 64.793 63.200 0.027 0.000 1.104 473 S HN 1.042 nan 8.310 nan 0.000 0.454 474 R N 3.250 123.737 120.500 -0.020 0.000 2.343 474 R HA 0.376 4.718 4.340 0.003 0.000 0.326 474 R C 0.890 177.183 176.300 -0.011 0.000 1.055 474 R CA 0.443 56.525 56.100 -0.029 0.000 0.961 474 R CB -0.008 30.215 30.300 -0.129 0.000 0.978 474 R HN 0.680 nan 8.270 nan 0.000 0.443 475 V N 0.783 120.720 119.914 0.038 0.000 3.604 475 V HA 0.242 4.364 4.120 0.003 0.000 0.277 475 V C 0.409 176.522 176.094 0.031 0.000 1.399 475 V CA -0.341 61.982 62.300 0.038 0.000 1.034 475 V CB -0.081 31.785 31.823 0.072 0.000 0.824 475 V HN 0.541 nan 8.190 nan 0.000 0.439 476 c N 2.395 121.033 118.600 0.063 0.000 2.370 476 c HA 0.502 5.074 4.570 0.003 0.000 0.354 476 c C 0.511 174.642 174.090 0.068 0.000 1.218 476 c CA -0.371 55.992 56.329 0.056 0.000 2.154 476 c CB 0.435 42.972 42.510 0.044 0.000 2.391 476 c HN 0.557 nan 8.230 nan 0.000 0.540 477 N N 1.380 120.111 118.700 0.053 0.000 2.555 477 N HA 0.086 4.828 4.740 0.003 0.000 0.244 477 N C 0.633 176.230 175.510 0.146 0.000 1.114 477 N CA -0.040 53.047 53.050 0.062 0.000 0.963 477 N CB 0.068 38.583 38.487 0.047 0.000 1.276 477 N HN 0.597 nan 8.380 nan 0.000 0.510 478 Y N 2.480 122.727 120.300 -0.088 0.000 2.151 478 Y HA -0.223 4.329 4.550 0.003 0.000 0.284 478 Y C 0.784 176.473 175.900 -0.351 0.000 1.166 478 Y CA 1.433 59.375 58.100 -0.263 0.000 1.163 478 Y CB -0.405 37.844 38.460 -0.352 0.000 0.974 478 Y HN 0.596 nan 8.280 nan 0.000 0.511 479 Y N -2.721 117.734 120.300 0.258 0.000 2.527 479 Y HA 0.400 4.952 4.550 0.004 0.000 0.247 479 Y C 1.983 177.948 175.900 0.108 0.000 1.138 479 Y CA 0.198 58.400 58.100 0.170 0.000 1.228 479 Y CB 0.372 38.907 38.460 0.125 0.000 1.252 479 Y HN -0.032 nan 8.280 nan 0.000 0.531 480 G N 0.191 109.110 108.800 0.198 0.000 3.228 480 G HA2 0.159 4.121 3.960 0.003 0.000 0.245 480 G HA3 0.159 4.121 3.960 0.003 0.000 0.245 480 G C 0.692 175.643 174.900 0.087 0.000 1.051 480 G CA -0.281 44.895 45.100 0.125 0.000 0.809 480 G HN 0.192 nan 8.290 nan 0.000 0.531 481 M N 0.196 119.852 119.600 0.093 0.000 2.167 481 M HA 0.473 4.955 4.480 0.003 0.000 0.300 481 M C 0.160 176.493 176.300 0.054 0.000 1.171 481 M CA -0.151 55.188 55.300 0.065 0.000 1.171 481 M CB 0.178 32.820 32.600 0.071 0.000 1.396 481 M HN -0.143 nan 8.290 nan 0.000 0.466 482 S N 1.299 117.019 115.700 0.034 0.000 2.593 482 S HA -0.019 4.453 4.470 0.003 0.000 0.300 482 S C -0.061 174.556 174.600 0.028 0.000 1.267 482 S CA -0.018 58.197 58.200 0.024 0.000 1.065 482 S CB -0.206 63.001 63.200 0.012 0.000 0.807 482 S HN 0.637 nan 8.310 nan 0.000 0.499 483 E N 0.738 120.948 120.200 0.017 0.000 2.383 483 E HA 0.082 4.434 4.350 0.003 0.000 0.264 483 E C -0.297 176.309 176.600 0.011 0.000 1.050 483 E CA -0.273 56.131 56.400 0.006 0.000 0.896 483 E CB 0.585 30.282 29.700 -0.006 0.000 0.982 483 E HN 0.592 nan 8.360 nan 0.000 0.424 484 c N 3.464 122.068 118.600 0.008 0.000 2.585 484 c HA 0.152 4.724 4.570 0.003 0.000 0.406 484 c C 0.778 174.896 174.090 0.045 0.000 1.312 484 c CA -0.402 55.951 56.329 0.041 0.000 1.924 484 c CB -0.852 41.703 42.510 0.075 0.000 2.578 484 c HN 0.766 nan 8.230 nan 0.000 0.580 485 S N 3.936 119.670 115.700 0.056 0.000 2.584 485 S HA 0.053 4.525 4.470 0.003 0.000 0.270 485 S C 1.232 175.888 174.600 0.093 0.000 1.346 485 S CA 0.304 58.535 58.200 0.052 0.000 1.018 485 S CB 1.047 64.267 63.200 0.033 0.000 0.899 485 S HN 0.850 nan 8.310 nan 0.000 0.542 486 S N 1.288 117.036 115.700 0.079 0.000 2.359 486 S HA -0.139 4.333 4.470 0.003 0.000 0.224 486 S C 2.138 176.820 174.600 0.136 0.000 1.035 486 S CA 1.753 60.024 58.200 0.119 0.000 1.018 486 S CB -1.079 62.169 63.200 0.080 0.000 0.876 486 S HN 0.957 nan 8.310 nan 0.000 0.448 487 S N 0.827 116.570 115.700 0.072 0.000 2.428 487 S HA 0.017 4.489 4.470 0.003 0.000 0.230 487 S C 1.831 176.456 174.600 0.042 0.000 1.014 487 S CA 0.730 58.952 58.200 0.037 0.000 0.957 487 S CB -0.388 62.801 63.200 -0.018 0.000 0.784 487 S HN 0.536 nan 8.310 nan 0.000 0.499 488 R N 0.468 121.009 120.500 0.068 0.000 2.075 488 R HA -0.027 4.315 4.340 0.003 0.000 0.232 488 R C 2.234 178.611 176.300 0.127 0.000 1.126 488 R CA 1.435 57.580 56.100 0.075 0.000 0.963 488 R CB -0.446 29.901 30.300 0.079 0.000 0.858 488 R HN 0.693 nan 8.270 nan 0.000 0.435 489 W N 1.612 122.916 121.300 0.008 0.000 2.355 489 W HA -0.186 4.477 4.660 0.004 0.000 0.309 489 W C 0.699 177.236 176.519 0.029 0.000 1.206 489 W CA 1.524 58.882 57.345 0.021 0.000 1.284 489 W CB -0.060 29.421 29.460 0.035 0.000 1.145 489 W HN 0.182 nan 8.180 nan 0.000 0.502 490 E N 0.086 120.310 120.200 0.039 0.000 2.511 490 E HA -0.073 4.279 4.350 0.003 0.000 0.196 490 E C 0.473 177.019 176.600 -0.089 0.000 1.066 490 E CA 0.149 56.515 56.400 -0.057 0.000 0.871 490 E CB -0.160 29.588 29.700 0.080 0.000 0.863 490 E HN 0.181 nan 8.360 nan 0.000 0.520 491 R N 0.173 120.621 120.500 -0.086 0.000 3.516 491 R HA -0.200 4.142 4.340 0.003 0.000 0.271 491 R C -0.501 175.775 176.300 -0.040 0.000 1.098 491 R CA 0.183 56.242 56.100 -0.069 0.000 0.732 491 R CB -2.293 27.948 30.300 -0.098 0.000 1.152 491 R HN 0.224 nan 8.270 nan 0.000 0.455 492 L N 0.710 121.917 121.223 -0.027 0.000 2.426 492 L HA 0.054 4.396 4.340 0.003 0.000 0.271 492 L C 1.730 178.574 176.870 -0.043 0.000 1.169 492 L CA 0.209 55.035 54.840 -0.022 0.000 0.836 492 L CB 0.651 42.702 42.059 -0.014 0.000 1.112 492 L HN 0.192 nan 8.230 nan 0.000 0.465 493 E N 0.909 121.099 120.200 -0.016 0.000 3.033 493 E HA 0.116 4.468 4.350 0.003 0.000 0.420 493 E C -0.494 176.050 176.600 -0.093 0.000 0.478 493 E CA 0.208 56.615 56.400 0.012 0.000 2.555 493 E CB 0.215 29.969 29.700 0.091 0.000 1.927 493 E HN 0.518 nan 8.360 nan 0.000 0.499 494 H N 0.000 119.077 119.070 0.011 0.000 2.539 494 H HA 0.000 4.559 4.556 0.006 0.000 0.296 494 H CA 0.000 56.055 56.048 0.012 0.000 1.023 494 H CB 0.000 29.768 29.762 0.010 0.000 1.292 494 H HN 0.000 nan 8.280 nan 0.000 0.496