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 1b4u_1_D DATA FIRST_RESID 2 DATA SEQUENCE ARVTTGITSS HIPALGAAIQ TGTSDNDYWG PVFKGYQPIR DWIKQPGNMP DATA SEQUENCE DVVILVYNDH ASAFDMNIIP TFAIGCAETF KPADEGWGPR PVPDVKGHPD DATA SEQUENCE LAWHIAQSLI LDEFDMTIMN QMDVDHGCTV PLSMIFGEPE EWPCKVIPFP DATA SEQUENCE VNVVTYPPPS GKRCFALGDS IRAAVESFPE DLNVHVWGTG GMSHQLQGPR DATA SEQUENCE AGLINKEFDL NFIDKLISDP EELSKMPHIQ YLRESGSEGV ELVMWLIMRG DATA SEQUENCE ALPEKVRDLY TFYHIPASNT ALGAMILQPE ETAGTPLEPR KVMSGHSL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.631 177.584 0.078 0.000 1.274 2 A CA 0.000 52.109 52.037 0.120 0.000 0.836 2 A CB 0.000 19.052 19.000 0.086 0.000 0.831 3 R N 0.395 120.938 120.500 0.070 0.000 2.621 3 R HA 0.540 4.879 4.340 -0.001 0.000 0.292 3 R C -1.297 175.043 176.300 0.067 0.000 0.969 3 R CA -0.379 55.759 56.100 0.064 0.000 0.887 3 R CB 2.116 32.454 30.300 0.064 0.000 1.180 3 R HN 0.060 nan 8.270 nan 0.000 0.450 4 V N 3.979 123.926 119.914 0.055 0.000 2.338 4 V HA 0.041 4.160 4.120 -0.001 0.000 0.255 4 V C 1.621 177.753 176.094 0.062 0.000 1.082 4 V CA 0.166 62.501 62.300 0.058 0.000 0.951 4 V CB 0.641 32.480 31.823 0.026 0.000 1.102 4 V HN 0.911 nan 8.190 nan 0.000 0.489 5 T N 0.171 114.784 114.554 0.098 0.000 3.014 5 T HA 0.047 4.397 4.350 -0.001 0.000 0.263 5 T C 0.833 175.556 174.700 0.039 0.000 1.078 5 T CA 0.843 62.999 62.100 0.094 0.000 1.135 5 T CB 0.308 69.274 68.868 0.163 0.000 0.895 5 T HN 0.651 nan 8.240 nan 0.000 0.480 6 T N -0.537 113.982 114.554 -0.058 0.000 2.942 6 T HA 0.577 4.926 4.350 -0.001 0.000 0.327 6 T C -1.072 173.512 174.700 -0.193 0.000 1.360 6 T CA -0.342 61.649 62.100 -0.183 0.000 1.055 6 T CB 1.498 70.231 68.868 -0.225 0.000 1.261 6 T HN 0.441 nan 8.240 nan 0.000 0.485 7 G N 2.804 111.518 108.800 -0.143 0.000 2.461 7 G HA2 0.752 4.712 3.960 -0.001 0.000 0.323 7 G HA3 0.752 4.712 3.960 -0.001 0.000 0.323 7 G C -1.165 173.625 174.900 -0.183 0.000 1.229 7 G CA -0.719 44.328 45.100 -0.088 0.000 0.941 7 G HN 0.877 nan 8.290 nan 0.000 0.477 8 I N 0.894 121.338 120.570 -0.210 0.000 2.769 8 I HA 0.536 4.705 4.170 -0.001 0.000 0.298 8 I C -0.066 175.759 176.117 -0.487 0.000 1.128 8 I CA -0.860 60.164 61.300 -0.460 0.000 1.031 8 I CB 3.098 40.608 38.000 -0.816 0.000 1.235 8 I HN 0.624 nan 8.210 nan 0.000 0.423 9 T N 0.659 114.846 114.554 -0.611 0.000 2.893 9 T HA 0.748 5.098 4.350 -0.001 0.000 0.291 9 T C -0.760 173.593 174.700 -0.579 0.000 1.028 9 T CA -0.799 60.816 62.100 -0.809 0.000 0.995 9 T CB 1.943 69.737 68.868 -1.789 0.000 1.051 9 T HN 0.569 nan 8.240 nan 0.000 0.470 10 S N 1.153 116.646 115.700 -0.344 0.000 2.543 10 S HA 0.607 5.077 4.470 -0.001 0.000 0.271 10 S C -0.142 174.522 174.600 0.107 0.000 1.148 10 S CA -0.367 57.804 58.200 -0.048 0.000 0.914 10 S CB 1.631 64.820 63.200 -0.018 0.000 1.096 10 S HN 1.399 nan 8.310 nan 0.000 0.471 11 S N 2.406 118.225 115.700 0.199 0.000 2.596 11 S HA 0.283 4.752 4.470 -0.001 0.000 0.260 11 S C 0.445 175.110 174.600 0.108 0.000 1.336 11 S CA 0.485 58.755 58.200 0.116 0.000 0.993 11 S CB -0.063 63.202 63.200 0.109 0.000 0.923 11 S HN 1.086 nan 8.310 nan 0.000 0.567 12 H N 1.103 120.277 119.070 0.173 0.000 2.904 12 H HA 0.320 4.875 4.556 -0.001 0.000 0.242 12 H C 0.224 175.645 175.328 0.154 0.000 1.193 12 H CA -0.683 55.456 56.048 0.151 0.000 0.946 12 H CB -0.751 29.130 29.762 0.199 0.000 2.135 12 H HN 0.715 nan 8.280 nan 0.000 0.652 13 I N 0.315 121.036 120.570 0.251 0.000 2.683 13 I HA 0.097 4.266 4.170 -0.001 0.000 0.286 13 I C -1.509 174.615 176.117 0.011 0.000 1.175 13 I CA -1.716 59.673 61.300 0.149 0.000 1.429 13 I CB 1.081 39.144 38.000 0.106 0.000 1.371 13 I HN -0.139 nan 8.210 nan 0.000 0.569 14 P HA -0.221 nan 4.420 nan 0.000 0.215 14 P C 1.474 178.671 177.300 -0.172 0.000 1.153 14 P CA 2.118 65.075 63.100 -0.239 0.000 0.853 14 P CB -0.075 31.384 31.700 -0.402 0.000 0.788 15 A N -0.338 122.422 122.820 -0.100 0.000 2.032 15 A HA -0.189 4.130 4.320 -0.001 0.000 0.221 15 A C 2.304 179.680 177.584 -0.347 0.000 1.165 15 A CA 1.494 53.471 52.037 -0.100 0.000 0.645 15 A CB -1.714 17.398 19.000 0.188 0.000 0.807 15 A HN 0.163 nan 8.150 nan 0.000 0.453 16 L N -1.100 119.925 121.223 -0.330 0.000 2.083 16 L HA -0.113 4.226 4.340 -0.001 0.000 0.209 16 L C 2.742 179.449 176.870 -0.272 0.000 1.083 16 L CA 1.156 55.731 54.840 -0.441 0.000 0.752 16 L CB -0.582 41.301 42.059 -0.292 0.000 0.899 16 L HN 0.477 nan 8.230 nan 0.000 0.433 17 G N -1.009 107.672 108.800 -0.198 0.000 2.464 17 G HA2 -0.061 3.898 3.960 -0.001 0.000 0.217 17 G HA3 -0.061 3.898 3.960 -0.001 0.000 0.217 17 G C 1.753 176.531 174.900 -0.204 0.000 1.138 17 G CA 0.611 45.630 45.100 -0.136 0.000 0.793 17 G HN 0.420 nan 8.290 nan 0.000 0.539 18 A N 1.413 124.066 122.820 -0.280 0.000 1.898 18 A HA 0.286 4.606 4.320 -0.001 0.000 0.216 18 A C 2.794 180.184 177.584 -0.323 0.000 1.181 18 A CA 2.083 53.928 52.037 -0.321 0.000 0.620 18 A CB -0.779 18.000 19.000 -0.369 0.000 0.819 18 A HN 0.691 nan 8.150 nan 0.000 0.442 19 A N -0.104 122.437 122.820 -0.465 0.000 1.940 19 A HA -0.104 4.216 4.320 -0.001 0.000 0.219 19 A C 2.095 179.447 177.584 -0.386 0.000 1.176 19 A CA 1.581 53.289 52.037 -0.548 0.000 0.631 19 A CB -0.617 17.716 19.000 -1.110 0.000 0.814 19 A HN 0.518 nan 8.150 nan 0.000 0.446 20 I N -1.118 119.280 120.570 -0.287 0.000 2.252 20 I HA -0.275 3.894 4.170 -0.001 0.000 0.245 20 I C 2.782 178.800 176.117 -0.166 0.000 1.102 20 I CA 1.524 62.699 61.300 -0.208 0.000 1.385 20 I CB -0.338 37.619 38.000 -0.073 0.000 1.064 20 I HN 0.416 nan 8.210 nan 0.000 0.414 21 Q N 0.052 119.758 119.800 -0.157 0.000 2.167 21 Q HA -0.161 4.178 4.340 -0.001 0.000 0.202 21 Q C 1.677 177.601 176.000 -0.127 0.000 0.970 21 Q CA 1.872 57.597 55.803 -0.129 0.000 0.855 21 Q CB 0.079 28.732 28.738 -0.141 0.000 0.911 21 Q HN 0.589 nan 8.270 nan 0.000 0.438 22 T N -3.953 110.510 114.554 -0.151 0.000 3.186 22 T HA 0.284 4.633 4.350 -0.001 0.000 0.257 22 T C 1.021 175.659 174.700 -0.104 0.000 1.029 22 T CA 0.204 62.235 62.100 -0.115 0.000 0.916 22 T CB 0.412 69.214 68.868 -0.111 0.000 1.041 22 T HN 0.345 nan 8.240 nan 0.000 0.562 23 G N 2.401 111.125 108.800 -0.126 0.000 2.402 23 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.300 23 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.300 23 G C 0.746 175.578 174.900 -0.114 0.000 0.987 23 G CA 0.853 45.876 45.100 -0.128 0.000 0.881 23 G HN 0.902 nan 8.290 nan 0.000 0.512 24 T N -2.330 112.155 114.554 -0.114 0.000 3.122 24 T HA 0.305 4.654 4.350 -0.001 0.000 0.250 24 T C 2.298 176.994 174.700 -0.007 0.000 1.067 24 T CA 1.026 63.120 62.100 -0.009 0.000 0.966 24 T CB 0.265 69.188 68.868 0.092 0.000 1.002 24 T HN 1.021 nan 8.240 nan 0.000 0.542 25 S N 2.378 117.912 115.700 -0.277 0.000 2.493 25 S HA -0.143 4.326 4.470 -0.001 0.000 0.243 25 S C 1.166 175.600 174.600 -0.276 0.000 0.991 25 S CA 1.039 58.883 58.200 -0.594 0.000 0.957 25 S CB -0.523 61.923 63.200 -1.256 0.000 0.756 25 S HN 0.740 nan 8.310 nan 0.000 0.521 26 D N 0.585 120.934 120.400 -0.086 0.000 2.469 26 D HA 0.101 4.740 4.640 -0.001 0.000 0.215 26 D C 0.457 176.802 176.300 0.075 0.000 1.154 26 D CA -0.540 53.460 54.000 -0.000 0.000 0.832 26 D CB -1.093 39.688 40.800 -0.033 0.000 1.008 26 D HN 0.766 nan 8.370 nan 0.000 0.506 27 N N 0.445 119.222 118.700 0.129 0.000 2.262 27 N HA -0.071 4.669 4.740 -0.001 0.000 0.260 27 N C 0.187 175.777 175.510 0.134 0.000 1.305 27 N CA -0.463 52.664 53.050 0.128 0.000 0.913 27 N CB 0.735 39.310 38.487 0.148 0.000 1.116 27 N HN -0.332 nan 8.380 nan 0.000 0.512 28 D N -1.241 119.222 120.400 0.105 0.000 2.178 28 D HA -0.164 4.475 4.640 -0.001 0.000 0.201 28 D C 1.312 177.662 176.300 0.084 0.000 0.980 28 D CA 1.280 55.332 54.000 0.086 0.000 0.842 28 D CB -0.260 40.577 40.800 0.063 0.000 0.948 28 D HN 0.561 nan 8.370 nan 0.000 0.472 29 Y N -0.988 119.263 120.300 -0.082 0.000 2.262 29 Y HA -0.020 4.530 4.550 -0.001 0.000 0.295 29 Y C 1.809 177.560 175.900 -0.248 0.000 1.121 29 Y CA 0.952 58.906 58.100 -0.243 0.000 1.144 29 Y CB -0.507 37.700 38.460 -0.422 0.000 1.043 29 Y HN -0.108 nan 8.280 nan 0.000 0.528 30 W N 0.131 121.633 121.300 0.336 0.000 2.658 30 W HA 0.146 4.805 4.660 -0.001 0.000 0.263 30 W C 2.523 179.197 176.519 0.259 0.000 1.274 30 W CA 0.792 58.326 57.345 0.315 0.000 1.343 30 W CB -0.527 29.120 29.460 0.312 0.000 1.106 30 W HN 0.179 nan 8.180 nan 0.000 0.615 31 G N 1.679 110.681 108.800 0.337 0.000 2.491 31 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.218 31 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.218 31 G C -0.830 174.204 174.900 0.223 0.000 1.180 31 G CA 1.199 46.447 45.100 0.246 0.000 0.774 31 G HN 0.129 nan 8.290 nan 0.000 0.562 32 P HA 0.027 nan 4.420 nan 0.000 0.221 32 P C 2.032 179.387 177.300 0.092 0.000 1.150 32 P CA 0.439 63.604 63.100 0.108 0.000 0.800 32 P CB 0.005 31.776 31.700 0.118 0.000 0.787 33 V N -1.301 118.643 119.914 0.050 0.000 2.307 33 V HA -0.214 3.905 4.120 -0.001 0.000 0.245 33 V C 2.101 178.298 176.094 0.173 0.000 1.045 33 V CA 1.767 64.149 62.300 0.137 0.000 1.024 33 V CB -1.363 30.559 31.823 0.165 0.000 0.651 33 V HN -0.022 nan 8.190 nan 0.000 0.449 34 F N 0.595 120.640 119.950 0.158 0.000 2.186 34 F HA -0.091 4.436 4.527 -0.001 0.000 0.299 34 F C 2.417 178.245 175.800 0.047 0.000 1.090 34 F CA 1.777 59.841 58.000 0.106 0.000 1.307 34 F CB -0.438 38.600 39.000 0.064 0.000 1.019 34 F HN 0.048 nan 8.300 nan 0.000 0.489 35 K N 0.608 121.102 120.400 0.156 0.000 2.097 35 K HA -0.129 4.190 4.320 -0.001 0.000 0.206 35 K C 2.313 178.815 176.600 -0.163 0.000 1.049 35 K CA 1.453 57.754 56.287 0.024 0.000 0.933 35 K CB -0.726 31.797 32.500 0.038 0.000 0.717 35 K HN 0.344 nan 8.250 nan 0.000 0.442 36 G N -0.380 108.150 108.800 -0.451 0.000 2.448 36 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.219 36 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.219 36 G C 0.962 175.421 174.900 -0.735 0.000 1.127 36 G CA 0.537 44.900 45.100 -1.229 0.000 0.766 36 G HN 0.346 nan 8.290 nan 0.000 0.552 37 Y N -0.579 119.487 120.300 -0.390 0.000 2.523 37 Y HA 0.107 4.656 4.550 -0.001 0.000 0.279 37 Y C 2.790 178.592 175.900 -0.164 0.000 1.139 37 Y CA 0.681 58.658 58.100 -0.204 0.000 1.296 37 Y CB 0.231 38.582 38.460 -0.181 0.000 1.045 37 Y HN 0.185 nan 8.280 nan 0.000 0.538 38 Q N 1.132 120.911 119.800 -0.035 0.000 2.061 38 Q HA -0.137 4.202 4.340 -0.001 0.000 0.204 38 Q C -0.845 175.099 176.000 -0.093 0.000 0.984 38 Q CA 1.989 57.778 55.803 -0.023 0.000 0.846 38 Q CB -1.237 27.494 28.738 -0.013 0.000 0.902 38 Q HN 0.207 nan 8.270 nan 0.000 0.421 39 P HA -0.141 nan 4.420 nan 0.000 0.216 39 P C 0.875 178.011 177.300 -0.274 0.000 1.150 39 P CA 1.307 64.204 63.100 -0.339 0.000 0.837 39 P CB -0.120 31.160 31.700 -0.700 0.000 0.786 40 I N -1.048 119.344 120.570 -0.298 0.000 2.226 40 I HA -0.221 3.949 4.170 -0.001 0.000 0.245 40 I C 2.589 178.766 176.117 0.100 0.000 1.100 40 I CA 1.388 62.635 61.300 -0.088 0.000 1.374 40 I CB -0.408 37.532 38.000 -0.099 0.000 1.057 40 I HN -0.173 nan 8.210 nan 0.000 0.413 41 R N 0.810 121.353 120.500 0.071 0.000 2.096 41 R HA -0.164 4.175 4.340 -0.001 0.000 0.235 41 R C 1.870 178.253 176.300 0.138 0.000 1.127 41 R CA 1.628 57.803 56.100 0.125 0.000 0.968 41 R CB -0.194 30.175 30.300 0.117 0.000 0.861 41 R HN 0.378 nan 8.270 nan 0.000 0.440 42 D N -1.148 119.311 120.400 0.098 0.000 2.137 42 D HA -0.172 4.467 4.640 -0.001 0.000 0.202 42 D C 1.494 177.869 176.300 0.125 0.000 0.970 42 D CA 0.772 54.826 54.000 0.089 0.000 0.837 42 D CB -0.349 40.480 40.800 0.049 0.000 0.981 42 D HN 0.290 nan 8.370 nan 0.000 0.475 43 W N 1.851 123.137 121.300 -0.025 0.000 2.355 43 W HA -0.098 4.562 4.660 -0.001 0.000 0.309 43 W C 2.069 178.624 176.519 0.059 0.000 1.206 43 W CA 0.948 58.290 57.345 -0.004 0.000 1.284 43 W CB -0.395 29.039 29.460 -0.044 0.000 1.145 43 W HN -0.105 nan 8.180 nan 0.000 0.502 44 I N 1.591 122.295 120.570 0.224 0.000 2.830 44 I HA -0.216 3.954 4.170 -0.001 0.000 0.263 44 I C 2.497 178.598 176.117 -0.028 0.000 1.230 44 I CA 1.599 62.938 61.300 0.065 0.000 1.480 44 I CB -0.528 37.735 38.000 0.439 0.000 1.095 44 I HN 0.076 nan 8.210 nan 0.000 0.455 45 K N 0.571 120.985 120.400 0.025 0.000 2.365 45 K HA -0.040 4.279 4.320 -0.001 0.000 0.197 45 K C 0.751 177.314 176.600 -0.061 0.000 1.042 45 K CA 0.071 56.371 56.287 0.021 0.000 0.987 45 K CB -0.035 32.504 32.500 0.066 0.000 0.779 45 K HN 0.359 nan 8.250 nan 0.000 0.484 46 Q N 1.772 121.489 119.800 -0.139 0.000 2.524 46 Q HA 0.108 4.447 4.340 -0.001 0.000 0.246 46 Q C -2.337 173.570 176.000 -0.154 0.000 1.063 46 Q CA -1.726 53.989 55.803 -0.147 0.000 0.945 46 Q CB 0.366 28.986 28.738 -0.196 0.000 1.292 46 Q HN 0.148 nan 8.270 nan 0.000 0.518 47 P HA 0.076 nan 4.420 nan 0.000 0.276 47 P C 0.139 177.381 177.300 -0.098 0.000 1.243 47 P CA 0.654 63.706 63.100 -0.080 0.000 0.768 47 P CB 0.745 32.414 31.700 -0.052 0.000 0.856 48 G N 3.729 112.476 108.800 -0.088 0.000 2.268 48 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.240 48 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.240 48 G C 1.125 175.949 174.900 -0.126 0.000 1.010 48 G CA -0.009 45.041 45.100 -0.083 0.000 0.618 48 G HN 0.467 nan 8.290 nan 0.000 0.516 49 N N -0.309 118.240 118.700 -0.252 0.000 2.405 49 N HA 0.233 4.973 4.740 -0.001 0.000 0.175 49 N C 1.027 176.423 175.510 -0.189 0.000 1.051 49 N CA 0.670 53.481 53.050 -0.399 0.000 0.899 49 N CB -0.079 37.777 38.487 -1.051 0.000 1.000 49 N HN 0.546 nan 8.380 nan 0.000 0.451 50 M N 3.596 123.120 119.600 -0.126 0.000 2.268 50 M HA 0.174 4.654 4.480 -0.001 0.000 0.349 50 M C -2.394 173.851 176.300 -0.091 0.000 1.485 50 M CA -2.186 53.075 55.300 -0.064 0.000 1.094 50 M CB 0.373 32.933 32.600 -0.066 0.000 1.843 50 M HN -0.063 nan 8.290 nan 0.000 0.460 51 P HA 0.091 nan 4.420 nan 0.000 0.274 51 P C -0.620 176.605 177.300 -0.124 0.000 1.231 51 P CA -0.066 62.902 63.100 -0.219 0.000 0.790 51 P CB 0.692 32.044 31.700 -0.579 0.000 0.951 52 D N 0.175 120.536 120.400 -0.064 0.000 2.149 52 D HA 0.011 4.651 4.640 -0.001 0.000 0.201 52 D C 0.516 176.781 176.300 -0.057 0.000 0.972 52 D CA 1.392 55.369 54.000 -0.038 0.000 0.835 52 D CB 0.269 41.072 40.800 0.005 0.000 0.966 52 D HN 0.146 nan 8.370 nan 0.000 0.476 53 V N 0.590 120.447 119.914 -0.095 0.000 2.932 53 V HA 0.270 4.389 4.120 -0.001 0.000 0.307 53 V C -0.459 175.538 176.094 -0.162 0.000 1.147 53 V CA -0.910 61.316 62.300 -0.124 0.000 0.951 53 V CB 3.079 34.799 31.823 -0.170 0.000 1.031 53 V HN -0.294 nan 8.190 nan 0.000 0.426 54 V N 4.856 124.627 119.914 -0.239 0.000 2.350 54 V HA 0.461 4.580 4.120 -0.001 0.000 0.285 54 V C -0.050 175.871 176.094 -0.289 0.000 1.014 54 V CA -0.365 61.708 62.300 -0.378 0.000 0.831 54 V CB 1.418 32.760 31.823 -0.802 0.000 1.000 54 V HN 0.697 nan 8.190 nan 0.000 0.433 55 I N 5.932 126.392 120.570 -0.183 0.000 2.436 55 I HA 0.214 4.384 4.170 -0.001 0.000 0.289 55 I C -0.074 175.974 176.117 -0.114 0.000 1.083 55 I CA 0.283 61.514 61.300 -0.115 0.000 1.372 55 I CB 0.515 38.465 38.000 -0.084 0.000 1.408 55 I HN 0.441 nan 8.210 nan 0.000 0.516 56 L N 8.195 129.377 121.223 -0.068 0.000 2.294 56 L HA 0.477 4.817 4.340 -0.001 0.000 0.283 56 L C -0.700 176.294 176.870 0.208 0.000 1.015 56 L CA -0.590 54.250 54.840 -0.000 0.000 0.831 56 L CB 1.160 43.125 42.059 -0.156 0.000 1.217 56 L HN 0.298 nan 8.230 nan 0.000 0.420 57 V N 6.096 126.145 119.914 0.226 0.000 2.370 57 V HA 0.458 4.577 4.120 -0.001 0.000 0.279 57 V C -0.657 175.674 176.094 0.395 0.000 1.029 57 V CA -0.340 62.114 62.300 0.257 0.000 0.870 57 V CB 0.802 32.654 31.823 0.049 0.000 0.984 57 V HN 0.708 nan 8.190 nan 0.000 0.451 58 Y N 3.427 123.842 120.300 0.193 0.000 2.689 58 Y HA 0.609 5.158 4.550 -0.001 0.000 0.333 58 Y C -0.854 175.142 175.900 0.161 0.000 1.208 58 Y CA -2.131 56.094 58.100 0.209 0.000 1.055 58 Y CB 1.193 39.757 38.460 0.172 0.000 1.304 58 Y HN 0.574 nan 8.280 nan 0.000 0.455 59 N N 0.965 119.666 118.700 0.002 0.000 2.426 59 N HA 0.201 4.941 4.740 -0.001 0.000 0.275 59 N C -1.191 174.115 175.510 -0.340 0.000 1.019 59 N CA -0.356 52.549 53.050 -0.242 0.000 0.941 59 N CB 1.728 40.085 38.487 -0.216 0.000 1.123 59 N HN 0.898 nan 8.380 nan 0.000 0.486 60 D N 0.402 120.605 120.400 -0.327 0.000 2.455 60 D HA -0.019 4.620 4.640 -0.001 0.000 0.241 60 D C -0.563 175.699 176.300 -0.063 0.000 1.138 60 D CA 0.136 54.101 54.000 -0.059 0.000 0.877 60 D CB 0.388 41.221 40.800 0.055 0.000 1.187 60 D HN 0.486 nan 8.370 nan 0.000 0.451 61 H N 3.242 122.307 119.070 -0.008 0.000 2.557 61 H HA 0.460 5.015 4.556 -0.001 0.000 0.236 61 H C 0.403 175.779 175.328 0.079 0.000 1.676 61 H CA 0.265 56.339 56.048 0.043 0.000 1.197 61 H CB -0.129 29.667 29.762 0.058 0.000 1.604 61 H HN 0.586 nan 8.280 nan 0.000 0.509 62 A N 0.217 123.121 122.820 0.139 0.000 2.610 62 A HA -0.249 4.070 4.320 -0.001 0.000 0.299 62 A C 1.034 178.680 177.584 0.103 0.000 1.487 62 A CA 1.135 53.246 52.037 0.123 0.000 0.743 62 A CB -1.895 17.173 19.000 0.113 0.000 1.070 62 A HN 0.562 nan 8.150 nan 0.000 0.439 63 S N -0.862 114.878 115.700 0.066 0.000 3.393 63 S HA 0.493 4.962 4.470 -0.001 0.000 0.209 63 S C 2.204 176.759 174.600 -0.075 0.000 0.897 63 S CA 0.795 59.012 58.200 0.028 0.000 0.825 63 S CB -0.331 62.902 63.200 0.055 0.000 0.898 63 S HN 1.739 nan 8.310 nan 0.000 0.615 64 A N 0.761 123.447 122.820 -0.222 0.000 2.067 64 A HA 0.221 4.540 4.320 -0.001 0.000 0.219 64 A C -0.024 177.178 177.584 -0.637 0.000 1.158 64 A CA 1.185 52.923 52.037 -0.498 0.000 0.661 64 A CB -0.385 18.105 19.000 -0.850 0.000 0.801 64 A HN 0.388 nan 8.150 nan 0.000 0.452 65 F N 0.233 120.191 119.950 0.013 0.000 2.518 65 F HA 0.441 4.968 4.527 -0.001 0.000 0.323 65 F C 0.062 175.865 175.800 0.005 0.000 1.129 65 F CA -2.031 55.968 58.000 -0.003 0.000 0.920 65 F CB 1.434 40.416 39.000 -0.030 0.000 1.160 65 F HN 0.215 nan 8.300 nan 0.000 0.440 66 D N 1.596 122.098 120.400 0.170 0.000 2.511 66 D HA 0.204 4.844 4.640 -0.001 0.000 0.283 66 D C 1.155 177.510 176.300 0.091 0.000 1.198 66 D CA -0.360 53.703 54.000 0.105 0.000 1.097 66 D CB 0.454 41.296 40.800 0.071 0.000 1.160 66 D HN 0.252 nan 8.370 nan 0.000 0.589 67 M N -0.270 119.365 119.600 0.059 0.000 2.476 67 M HA 0.015 4.494 4.480 -0.001 0.000 0.262 67 M C 0.912 177.230 176.300 0.031 0.000 1.079 67 M CA 0.646 55.969 55.300 0.038 0.000 1.104 67 M CB -1.069 31.548 32.600 0.030 0.000 1.409 67 M HN 0.355 nan 8.290 nan 0.000 0.467 68 N N 0.499 119.224 118.700 0.042 0.000 2.416 68 N HA 0.140 4.880 4.740 -0.001 0.000 0.177 68 N C 0.313 175.840 175.510 0.028 0.000 1.036 68 N CA 0.659 53.729 53.050 0.033 0.000 0.901 68 N CB 0.855 39.365 38.487 0.038 0.000 0.976 68 N HN 0.337 nan 8.380 nan 0.000 0.444 69 I N 1.220 121.815 120.570 0.041 0.000 2.531 69 I HA 0.316 4.486 4.170 -0.001 0.000 0.283 69 I C -1.136 174.936 176.117 -0.074 0.000 1.083 69 I CA -0.345 60.960 61.300 0.009 0.000 1.071 69 I CB 1.716 39.760 38.000 0.072 0.000 1.210 69 I HN -0.260 nan 8.210 nan 0.000 0.450 70 I N 7.572 128.045 120.570 -0.162 0.000 2.464 70 I HA 0.347 4.516 4.170 -0.001 0.000 0.277 70 I C -2.225 173.683 176.117 -0.349 0.000 1.040 70 I CA -1.468 59.671 61.300 -0.269 0.000 1.153 70 I CB 1.327 39.233 38.000 -0.157 0.000 1.274 70 I HN 0.308 nan 8.210 nan 0.000 0.469 71 P HA 0.356 nan 4.420 nan 0.000 0.286 71 P C 0.500 177.563 177.300 -0.396 0.000 1.261 71 P CA -0.404 62.437 63.100 -0.432 0.000 0.821 71 P CB 1.609 33.004 31.700 -0.508 0.000 1.013 72 T N 0.652 115.001 114.554 -0.341 0.000 2.668 72 T HA 0.026 4.375 4.350 -0.001 0.000 0.262 72 T C 0.209 174.638 174.700 -0.452 0.000 1.045 72 T CA 1.512 63.332 62.100 -0.467 0.000 1.152 72 T CB -0.363 68.179 68.868 -0.542 0.000 0.864 72 T HN 0.321 nan 8.240 nan 0.000 0.419 73 F N 0.286 120.170 119.950 -0.110 0.000 2.547 73 F HA 0.731 5.257 4.527 -0.001 0.000 0.316 73 F C -0.043 175.607 175.800 -0.250 0.000 1.121 73 F CA -1.948 55.995 58.000 -0.096 0.000 0.911 73 F CB 1.491 40.518 39.000 0.045 0.000 1.179 73 F HN 0.067 nan 8.300 nan 0.000 0.443 74 A N 3.650 126.340 122.820 -0.217 0.000 2.498 74 A HA 0.882 5.201 4.320 -0.001 0.000 0.298 74 A C -1.774 175.430 177.584 -0.633 0.000 1.075 74 A CA -0.728 51.127 52.037 -0.303 0.000 0.714 74 A CB 1.876 20.802 19.000 -0.125 0.000 1.299 74 A HN 0.850 nan 8.150 nan 0.000 0.407 75 I N 1.118 121.390 120.570 -0.496 0.000 2.582 75 I HA 0.685 4.855 4.170 -0.001 0.000 0.292 75 I C 0.251 176.217 176.117 -0.252 0.000 1.066 75 I CA -0.635 60.340 61.300 -0.542 0.000 1.053 75 I CB 1.895 39.560 38.000 -0.559 0.000 1.241 75 I HN 0.781 nan 8.210 nan 0.000 0.421 76 G N 5.679 114.389 108.800 -0.150 0.000 2.338 76 G HA2 0.345 4.304 3.960 -0.001 0.000 0.295 76 G HA3 0.345 4.304 3.960 -0.001 0.000 0.295 76 G C 0.079 175.076 174.900 0.160 0.000 1.132 76 G CA -0.384 44.752 45.100 0.060 0.000 0.922 76 G HN 0.851 nan 8.290 nan 0.000 0.427 77 C N 2.688 122.001 119.300 0.022 0.000 2.974 77 C HA 0.544 5.003 4.460 -0.001 0.000 0.282 77 C C 1.818 176.823 174.990 0.026 0.000 1.292 77 C CA -0.210 58.724 59.018 -0.141 0.000 1.710 77 C CB -1.346 25.891 27.740 -0.838 0.000 2.036 77 C HN 0.899 nan 8.230 nan 0.000 0.629 78 A N 0.821 123.644 122.820 0.005 0.000 2.406 78 A HA 0.187 4.507 4.320 -0.001 0.000 0.243 78 A C 1.290 178.682 177.584 -0.319 0.000 1.082 78 A CA 0.067 51.954 52.037 -0.250 0.000 0.786 78 A CB 0.216 18.852 19.000 -0.607 0.000 1.029 78 A HN 0.565 nan 8.150 nan 0.000 0.495 79 E N -0.524 119.527 120.200 -0.249 0.000 2.150 79 E HA -0.043 4.306 4.350 -0.001 0.000 0.193 79 E C -0.240 176.199 176.600 -0.268 0.000 0.985 79 E CA 1.251 57.548 56.400 -0.170 0.000 0.814 79 E CB 0.192 29.836 29.700 -0.093 0.000 0.752 79 E HN 0.679 nan 8.360 nan 0.000 0.466 80 T N -0.595 113.660 114.554 -0.499 0.000 2.933 80 T HA 0.448 4.797 4.350 -0.001 0.000 0.305 80 T C -1.416 172.922 174.700 -0.603 0.000 1.092 80 T CA -0.602 61.274 62.100 -0.373 0.000 1.008 80 T CB 0.950 69.722 68.868 -0.161 0.000 1.102 80 T HN -0.061 nan 8.240 nan 0.000 0.469 81 F N 1.993 121.963 119.950 0.034 0.000 2.518 81 F HA 0.626 5.152 4.527 -0.001 0.000 0.323 81 F C 0.210 176.032 175.800 0.038 0.000 1.129 81 F CA -1.320 56.695 58.000 0.025 0.000 0.920 81 F CB 1.381 40.387 39.000 0.011 0.000 1.160 81 F HN 0.091 nan 8.300 nan 0.000 0.440 82 K N 2.916 123.421 120.400 0.174 0.000 2.154 82 K HA 0.439 4.758 4.320 -0.001 0.000 0.264 82 K C -2.644 174.030 176.600 0.122 0.000 1.008 82 K CA -2.618 53.744 56.287 0.125 0.000 0.937 82 K CB 0.316 32.862 32.500 0.078 0.000 1.002 82 K HN 0.163 nan 8.250 nan 0.000 0.469 83 P HA 0.145 nan 4.420 nan 0.000 0.276 83 P C -0.980 176.367 177.300 0.077 0.000 1.235 83 P CA -0.211 62.946 63.100 0.095 0.000 0.772 83 P CB 1.023 32.788 31.700 0.109 0.000 0.871 84 A N 2.760 125.621 122.820 0.067 0.000 2.406 84 A HA 0.184 4.503 4.320 -0.001 0.000 0.243 84 A C 0.274 177.906 177.584 0.080 0.000 1.082 84 A CA 0.057 52.133 52.037 0.064 0.000 0.786 84 A CB -0.089 18.948 19.000 0.061 0.000 1.029 84 A HN 0.465 nan 8.150 nan 0.000 0.495 85 D N 0.470 120.914 120.400 0.073 0.000 2.347 85 D HA 0.234 4.873 4.640 -0.001 0.000 0.235 85 D C 0.130 176.487 176.300 0.094 0.000 1.149 85 D CA -0.003 54.049 54.000 0.086 0.000 0.850 85 D CB 0.675 41.514 40.800 0.065 0.000 1.061 85 D HN 0.537 nan 8.370 nan 0.000 0.487 86 E N 1.833 122.114 120.200 0.136 0.000 2.451 86 E HA 0.305 4.654 4.350 -0.001 0.000 0.194 86 E C 1.038 177.707 176.600 0.115 0.000 1.027 86 E CA -0.065 56.422 56.400 0.145 0.000 0.914 86 E CB 0.632 30.449 29.700 0.195 0.000 1.054 86 E HN 0.755 nan 8.360 nan 0.000 0.461 87 G N 0.455 109.293 108.800 0.064 0.000 2.316 87 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.203 87 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.203 87 G C 0.391 175.197 174.900 -0.157 0.000 0.999 87 G CA -0.429 44.625 45.100 -0.077 0.000 0.649 87 G HN 0.342 nan 8.290 nan 0.000 0.489 88 W N 1.648 122.956 121.300 0.013 0.000 3.127 88 W HA 0.541 5.200 4.660 -0.001 0.000 0.344 88 W C 1.360 177.884 176.519 0.009 0.000 1.151 88 W CA 0.856 58.206 57.345 0.008 0.000 1.765 88 W CB 0.792 30.253 29.460 0.002 0.000 1.085 88 W HN 1.177 nan 8.180 nan 0.000 0.596 89 G N 1.003 109.915 108.800 0.186 0.000 2.690 89 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.686 89 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.686 89 G C -2.762 172.216 174.900 0.131 0.000 1.277 89 G CA -1.608 43.571 45.100 0.131 0.000 0.799 89 G HN -0.256 nan 8.290 nan 0.000 0.613 90 P HA 0.137 nan 4.420 nan 0.000 0.264 90 P C 0.527 177.875 177.300 0.080 0.000 1.183 90 P CA 0.041 63.191 63.100 0.084 0.000 0.763 90 P CB 0.405 32.145 31.700 0.065 0.000 0.807 91 R N 4.843 125.391 120.500 0.079 0.000 2.537 91 R HA 0.011 4.350 4.340 -0.001 0.000 0.281 91 R C -1.707 174.628 176.300 0.057 0.000 0.988 91 R CA -0.699 55.437 56.100 0.061 0.000 1.077 91 R CB -0.319 30.025 30.300 0.073 0.000 0.932 91 R HN 0.403 nan 8.270 nan 0.000 0.409 92 P HA 0.056 nan 4.420 nan 0.000 0.225 92 P C -0.505 176.803 177.300 0.015 0.000 1.813 92 P CA -0.014 63.097 63.100 0.017 0.000 1.013 92 P CB 0.060 31.759 31.700 -0.001 0.000 1.961 93 V N -0.835 119.107 119.914 0.047 0.000 3.040 93 V HA 0.731 4.851 4.120 -0.001 0.000 0.312 93 V C -2.759 173.333 176.094 -0.005 0.000 1.115 93 V CA -3.172 59.146 62.300 0.031 0.000 0.998 93 V CB 1.392 33.363 31.823 0.247 0.000 1.042 93 V HN -0.057 nan 8.190 nan 0.000 0.433 94 P HA 0.137 nan 4.420 nan 0.000 0.267 94 P C -0.593 176.769 177.300 0.103 0.000 1.201 94 P CA 0.145 63.130 63.100 -0.192 0.000 0.775 94 P CB 0.114 31.476 31.700 -0.563 0.000 0.854 95 D N 0.118 120.582 120.400 0.106 0.000 2.449 95 D HA 0.042 4.681 4.640 -0.001 0.000 0.236 95 D C -0.084 176.423 176.300 0.344 0.000 1.149 95 D CA 0.230 54.344 54.000 0.191 0.000 0.878 95 D CB 0.195 41.057 40.800 0.105 0.000 1.198 95 D HN -0.027 nan 8.370 nan 0.000 0.446 96 V N 3.854 123.983 119.914 0.357 0.000 2.461 96 V HA 0.113 4.233 4.120 -0.001 0.000 0.275 96 V C 0.647 176.940 176.094 0.332 0.000 1.047 96 V CA -0.483 62.037 62.300 0.366 0.000 0.955 96 V CB 0.990 32.938 31.823 0.210 0.000 0.988 96 V HN 0.267 nan 8.190 nan 0.000 0.471 97 K N 3.595 124.152 120.400 0.262 0.000 2.172 97 K HA 0.518 4.837 4.320 -0.001 0.000 0.276 97 K C 0.472 177.203 176.600 0.219 0.000 1.013 97 K CA -0.067 56.329 56.287 0.181 0.000 0.913 97 K CB 1.987 34.555 32.500 0.114 0.000 1.055 97 K HN 0.826 nan 8.250 nan 0.000 0.461 98 G N 0.731 109.666 108.800 0.226 0.000 2.543 98 G HA2 0.113 4.072 3.960 -0.001 0.000 0.267 98 G HA3 0.113 4.072 3.960 -0.001 0.000 0.267 98 G C -0.828 174.199 174.900 0.212 0.000 1.406 98 G CA -0.007 45.286 45.100 0.322 0.000 1.048 98 G HN 0.651 nan 8.290 nan 0.000 0.548 99 H N 0.042 119.173 119.070 0.101 0.000 2.808 99 H HA 0.317 4.872 4.556 -0.001 0.000 0.268 99 H C -2.101 173.275 175.328 0.080 0.000 1.306 99 H CA -1.365 54.718 56.048 0.058 0.000 1.565 99 H CB 2.045 31.807 29.762 0.001 0.000 1.632 99 H HN 0.070 nan 8.280 nan 0.000 0.525 100 P HA -0.148 nan 4.420 nan 0.000 0.216 100 P C 1.135 178.686 177.300 0.419 0.000 1.153 100 P CA 1.162 64.446 63.100 0.308 0.000 0.858 100 P CB 0.637 32.499 31.700 0.270 0.000 0.789 101 D N -0.889 119.713 120.400 0.336 0.000 2.092 101 D HA -0.145 4.494 4.640 -0.001 0.000 0.193 101 D C 1.864 178.336 176.300 0.288 0.000 0.994 101 D CA 1.047 55.281 54.000 0.389 0.000 0.828 101 D CB -0.966 40.100 40.800 0.443 0.000 0.963 101 D HN 0.045 nan 8.370 nan 0.000 0.450 102 L N 0.626 121.883 121.223 0.057 0.000 2.093 102 L HA -0.030 4.310 4.340 -0.001 0.000 0.208 102 L C 2.037 178.846 176.870 -0.101 0.000 1.085 102 L CA 1.605 56.117 54.840 -0.547 0.000 0.755 102 L CB -0.632 40.822 42.059 -1.010 0.000 0.904 102 L HN -0.029 nan 8.230 nan 0.000 0.435 103 A N -1.206 121.645 122.820 0.052 0.000 1.873 103 A HA -0.209 4.110 4.320 -0.001 0.000 0.215 103 A C 2.065 179.666 177.584 0.027 0.000 1.186 103 A CA 1.699 53.746 52.037 0.017 0.000 0.616 103 A CB -1.290 17.708 19.000 -0.002 0.000 0.823 103 A HN 0.626 nan 8.150 nan 0.000 0.442 104 W N -1.009 120.349 121.300 0.096 0.000 2.381 104 W HA -0.118 4.541 4.660 -0.001 0.000 0.301 104 W C 2.338 178.934 176.519 0.128 0.000 1.205 104 W CA 1.555 58.962 57.345 0.103 0.000 1.285 104 W CB -0.504 29.022 29.460 0.111 0.000 1.133 104 W HN 0.687 nan 8.180 nan 0.000 0.521 105 H N -0.069 119.175 119.070 0.289 0.000 2.352 105 H HA -0.196 4.359 4.556 -0.001 0.000 0.299 105 H C 1.937 177.349 175.328 0.141 0.000 1.097 105 H CA 2.694 58.878 56.048 0.226 0.000 1.311 105 H CB -0.316 29.606 29.762 0.267 0.000 1.377 105 H HN 0.089 nan 8.280 nan 0.000 0.504 106 I N 0.141 120.790 120.570 0.132 0.000 2.202 106 I HA -0.210 3.959 4.170 -0.001 0.000 0.242 106 I C 2.805 178.931 176.117 0.015 0.000 1.091 106 I CA 0.866 62.190 61.300 0.041 0.000 1.368 106 I CB -0.570 37.464 38.000 0.057 0.000 1.058 106 I HN 0.455 nan 8.210 nan 0.000 0.410 107 A N 0.457 123.288 122.820 0.019 0.000 1.892 107 A HA -0.312 4.008 4.320 -0.001 0.000 0.218 107 A C 2.246 179.860 177.584 0.050 0.000 1.188 107 A CA 2.003 54.036 52.037 -0.006 0.000 0.631 107 A CB -0.787 18.151 19.000 -0.102 0.000 0.822 107 A HN 0.496 nan 8.150 nan 0.000 0.447 108 Q N -0.584 119.271 119.800 0.091 0.000 2.119 108 Q HA -0.089 4.251 4.340 -0.001 0.000 0.201 108 Q C 2.440 178.453 176.000 0.022 0.000 0.972 108 Q CA 1.607 57.463 55.803 0.089 0.000 0.847 108 Q CB -0.146 28.655 28.738 0.106 0.000 0.903 108 Q HN 0.658 nan 8.270 nan 0.000 0.433 109 S N 0.693 116.361 115.700 -0.053 0.000 2.383 109 S HA -0.049 4.421 4.470 -0.001 0.000 0.227 109 S C 1.885 176.508 174.600 0.037 0.000 1.026 109 S CA 0.771 58.937 58.200 -0.056 0.000 0.981 109 S CB -0.085 63.036 63.200 -0.131 0.000 0.818 109 S HN 0.269 nan 8.310 nan 0.000 0.472 110 L N 0.957 122.213 121.223 0.055 0.000 2.056 110 L HA -0.034 4.305 4.340 -0.001 0.000 0.207 110 L C 2.172 179.186 176.870 0.238 0.000 1.078 110 L CA 0.983 55.911 54.840 0.146 0.000 0.749 110 L CB -0.562 41.531 42.059 0.057 0.000 0.901 110 L HN 0.292 nan 8.230 nan 0.000 0.433 111 I N -0.019 120.640 120.570 0.149 0.000 2.163 111 I HA -0.346 3.824 4.170 -0.001 0.000 0.243 111 I C 2.388 178.563 176.117 0.096 0.000 1.085 111 I CA 1.544 62.920 61.300 0.127 0.000 1.347 111 I CB -0.285 37.772 38.000 0.095 0.000 1.044 111 I HN 0.244 nan 8.210 nan 0.000 0.408 112 L N -0.027 121.243 121.223 0.078 0.000 2.275 112 L HA -0.187 4.152 4.340 -0.001 0.000 0.215 112 L C 1.496 178.400 176.870 0.058 0.000 1.119 112 L CA 0.856 55.728 54.840 0.055 0.000 0.790 112 L CB -0.505 41.579 42.059 0.041 0.000 0.919 112 L HN 0.219 nan 8.230 nan 0.000 0.443 113 D N 0.465 120.927 120.400 0.103 0.000 2.324 113 D HA -0.032 4.607 4.640 -0.001 0.000 0.235 113 D C 0.275 176.571 176.300 -0.008 0.000 1.095 113 D CA 0.181 54.244 54.000 0.105 0.000 0.871 113 D CB 0.130 41.079 40.800 0.248 0.000 0.906 113 D HN 0.250 nan 8.370 nan 0.000 0.522 114 E N -1.093 119.096 120.200 -0.019 0.000 2.596 114 E HA -0.225 4.125 4.350 -0.001 0.000 0.272 114 E C -0.681 175.738 176.600 -0.301 0.000 1.039 114 E CA 0.138 56.455 56.400 -0.138 0.000 0.804 114 E CB -1.790 27.797 29.700 -0.188 0.000 1.373 114 E HN 0.259 nan 8.360 nan 0.000 0.404 115 F N 0.589 120.571 119.950 0.053 0.000 2.450 115 F HA 0.258 4.785 4.527 -0.001 0.000 0.332 115 F C 1.075 176.933 175.800 0.096 0.000 1.093 115 F CA -0.960 57.098 58.000 0.097 0.000 1.003 115 F CB 0.867 39.918 39.000 0.086 0.000 1.151 115 F HN -0.193 nan 8.300 nan 0.000 0.474 116 D N 4.030 124.594 120.400 0.273 0.000 2.631 116 D HA 0.104 4.743 4.640 -0.001 0.000 0.227 116 D C 0.268 176.662 176.300 0.157 0.000 1.146 116 D CA 0.008 54.101 54.000 0.155 0.000 1.009 116 D CB 0.207 41.060 40.800 0.088 0.000 1.057 116 D HN 0.190 nan 8.370 nan 0.000 0.509 117 M N 0.627 120.319 119.600 0.152 0.000 2.252 117 M HA 0.052 4.532 4.480 -0.001 0.000 0.333 117 M C 0.709 177.016 176.300 0.011 0.000 1.111 117 M CA 0.371 55.720 55.300 0.082 0.000 1.140 117 M CB 0.224 32.842 32.600 0.030 0.000 1.538 117 M HN -0.065 nan 8.290 nan 0.000 0.448 118 T N 4.405 118.934 114.554 -0.042 0.000 2.749 118 T HA 0.556 4.906 4.350 -0.001 0.000 0.287 118 T C 0.346 174.982 174.700 -0.106 0.000 0.970 118 T CA -0.441 61.618 62.100 -0.069 0.000 0.980 118 T CB 0.288 69.098 68.868 -0.097 0.000 0.924 118 T HN 0.404 nan 8.240 nan 0.000 0.456 119 I N 4.481 124.991 120.570 -0.099 0.000 2.352 119 I HA 0.245 4.414 4.170 -0.001 0.000 0.290 119 I C 0.200 176.252 176.117 -0.108 0.000 1.036 119 I CA -0.271 60.923 61.300 -0.177 0.000 1.336 119 I CB 0.680 38.537 38.000 -0.238 0.000 1.407 119 I HN 0.310 nan 8.210 nan 0.000 0.497 120 M N 6.143 125.679 119.600 -0.107 0.000 2.114 120 M HA 0.280 4.759 4.480 -0.001 0.000 0.332 120 M C 0.085 176.392 176.300 0.012 0.000 1.014 120 M CA 0.014 55.319 55.300 0.009 0.000 0.956 120 M CB 0.705 33.352 32.600 0.080 0.000 1.551 120 M HN 0.479 nan 8.290 nan 0.000 0.427 121 N N 1.524 120.243 118.700 0.032 0.000 2.236 121 N HA 0.081 4.820 4.740 -0.001 0.000 0.196 121 N C -0.191 175.337 175.510 0.029 0.000 1.114 121 N CA -0.024 53.050 53.050 0.040 0.000 0.859 121 N CB 0.891 39.434 38.487 0.093 0.000 0.982 121 N HN 0.623 nan 8.380 nan 0.000 0.493 122 Q N 1.527 121.359 119.800 0.055 0.000 2.295 122 Q HA 0.480 4.819 4.340 -0.001 0.000 0.268 122 Q C -1.830 174.218 176.000 0.081 0.000 1.010 122 Q CA -0.783 55.044 55.803 0.040 0.000 0.856 122 Q CB 1.377 30.126 28.738 0.018 0.000 1.349 122 Q HN 0.124 nan 8.270 nan 0.000 0.412 123 M N 0.635 120.318 119.600 0.138 0.000 2.660 123 M HA 0.481 4.960 4.480 -0.001 0.000 0.281 123 M C -1.938 174.453 176.300 0.151 0.000 1.131 123 M CA -0.995 54.358 55.300 0.089 0.000 0.858 123 M CB 1.598 34.215 32.600 0.027 0.000 1.732 123 M HN 0.327 nan 8.290 nan 0.000 0.516 124 D N 2.465 122.896 120.400 0.052 0.000 2.255 124 D HA 0.537 5.176 4.640 -0.001 0.000 0.249 124 D C -0.406 175.918 176.300 0.039 0.000 1.078 124 D CA -0.179 53.861 54.000 0.066 0.000 0.896 124 D CB 2.026 42.844 40.800 0.030 0.000 1.194 124 D HN 0.606 nan 8.370 nan 0.000 0.429 125 V N -0.320 119.620 119.914 0.043 0.000 2.370 125 V HA 0.441 4.560 4.120 -0.001 0.000 0.279 125 V C 0.095 176.171 176.094 -0.029 0.000 1.029 125 V CA -0.971 61.312 62.300 -0.028 0.000 0.870 125 V CB 1.204 32.946 31.823 -0.135 0.000 0.984 125 V HN 0.440 nan 8.190 nan 0.000 0.451 126 D N 3.123 123.514 120.400 -0.014 0.000 2.469 126 D HA 0.098 4.737 4.640 -0.001 0.000 0.278 126 D C 1.507 177.741 176.300 -0.110 0.000 1.231 126 D CA 0.287 54.277 54.000 -0.016 0.000 1.075 126 D CB 0.005 40.820 40.800 0.026 0.000 1.121 126 D HN 0.735 nan 8.370 nan 0.000 0.571 127 H N -1.631 117.368 119.070 -0.118 0.000 2.457 127 H HA -0.061 4.494 4.556 -0.001 0.000 0.297 127 H C 1.668 176.825 175.328 -0.285 0.000 1.092 127 H CA 1.436 57.375 56.048 -0.182 0.000 1.309 127 H CB -0.782 28.864 29.762 -0.194 0.000 1.382 127 H HN 0.530 nan 8.280 nan 0.000 0.535 128 G N 0.499 108.883 108.800 -0.693 0.000 2.432 128 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.219 128 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.219 128 G C 1.980 176.647 174.900 -0.388 0.000 1.135 128 G CA 0.856 45.591 45.100 -0.609 0.000 0.767 128 G HN 0.599 nan 8.290 nan 0.000 0.550 129 C N 0.350 119.234 119.300 -0.694 0.000 2.541 129 C HA 0.153 4.612 4.460 -0.001 0.000 0.284 129 C C 3.290 178.063 174.990 -0.362 0.000 1.341 129 C CA 2.146 60.709 59.018 -0.758 0.000 1.732 129 C CB -0.537 26.544 27.740 -1.099 0.000 2.126 129 C HN 0.471 nan 8.230 nan 0.000 0.505 130 T N -1.481 112.927 114.554 -0.244 0.000 3.044 130 T HA 0.025 4.374 4.350 -0.001 0.000 0.255 130 T C 1.643 176.297 174.700 -0.076 0.000 1.073 130 T CA 1.338 63.342 62.100 -0.160 0.000 1.125 130 T CB -0.541 68.311 68.868 -0.026 0.000 0.908 130 T HN 0.282 nan 8.240 nan 0.000 0.480 131 V N 3.038 122.940 119.914 -0.020 0.000 2.287 131 V HA -0.074 4.046 4.120 -0.001 0.000 0.248 131 V C -0.155 175.923 176.094 -0.027 0.000 1.053 131 V CA 1.965 64.268 62.300 0.005 0.000 1.027 131 V CB -1.488 30.366 31.823 0.051 0.000 0.646 131 V HN 0.393 nan 8.190 nan 0.000 0.447 132 P HA -0.159 nan 4.420 nan 0.000 0.216 132 P C 1.927 179.225 177.300 -0.004 0.000 1.153 132 P CA 1.483 64.596 63.100 0.021 0.000 0.858 132 P CB -0.070 31.725 31.700 0.158 0.000 0.789 133 L N -1.049 120.122 121.223 -0.086 0.000 1.989 133 L HA -0.191 4.148 4.340 -0.001 0.000 0.211 133 L C 2.378 179.225 176.870 -0.039 0.000 1.071 133 L CA 1.811 56.492 54.840 -0.264 0.000 0.749 133 L CB -1.222 40.233 42.059 -1.006 0.000 0.890 133 L HN 0.001 nan 8.230 nan 0.000 0.431 134 S N -0.576 115.175 115.700 0.086 0.000 2.382 134 S HA -0.120 4.350 4.470 -0.001 0.000 0.228 134 S C 1.961 176.618 174.600 0.096 0.000 1.027 134 S CA 1.204 59.569 58.200 0.274 0.000 0.991 134 S CB -0.130 63.194 63.200 0.208 0.000 0.823 134 S HN 0.294 nan 8.310 nan 0.000 0.469 135 M N 0.250 119.791 119.600 -0.097 0.000 2.254 135 M HA 0.145 4.624 4.480 -0.001 0.000 0.265 135 M C 1.827 178.031 176.300 -0.161 0.000 1.066 135 M CA 1.197 56.314 55.300 -0.305 0.000 1.123 135 M CB -0.937 31.219 32.600 -0.740 0.000 1.388 135 M HN 0.304 nan 8.290 nan 0.000 0.425 136 I N -1.733 118.741 120.570 -0.159 0.000 2.927 136 I HA -0.109 4.061 4.170 -0.001 0.000 0.268 136 I C 1.155 177.187 176.117 -0.143 0.000 1.153 136 I CA 0.533 61.687 61.300 -0.244 0.000 1.459 136 I CB 0.159 37.834 38.000 -0.541 0.000 1.149 136 I HN 0.016 nan 8.210 nan 0.000 0.443 137 F N 0.399 120.508 119.950 0.264 0.000 2.704 137 F HA 0.459 4.986 4.527 -0.001 0.000 0.304 137 F C 1.529 177.490 175.800 0.268 0.000 1.094 137 F CA 0.092 58.271 58.000 0.298 0.000 1.275 137 F CB -0.382 38.875 39.000 0.428 0.000 1.073 137 F HN 0.088 nan 8.300 nan 0.000 0.586 138 G N 1.202 110.227 108.800 0.375 0.000 2.509 138 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.256 138 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.256 138 G C 0.023 175.063 174.900 0.234 0.000 1.152 138 G CA -0.096 45.157 45.100 0.254 0.000 0.951 138 G HN 0.307 nan 8.290 nan 0.000 0.559 139 E N 1.832 122.097 120.200 0.109 0.000 4.052 139 E HA 0.364 4.713 4.350 -0.001 0.000 0.219 139 E C -2.265 174.282 176.600 -0.089 0.000 1.166 139 E CA -1.177 55.221 56.400 -0.005 0.000 1.338 139 E CB 1.348 31.041 29.700 -0.012 0.000 1.212 139 E HN 0.534 nan 8.360 nan 0.000 0.432 140 P HA 0.055 nan 4.420 nan 0.000 0.273 140 P C 0.496 177.635 177.300 -0.268 0.000 1.250 140 P CA -0.139 62.865 63.100 -0.159 0.000 0.793 140 P CB 1.256 32.883 31.700 -0.120 0.000 1.011 141 E N -0.308 119.770 120.200 -0.204 0.000 2.150 141 E HA -0.084 4.265 4.350 -0.001 0.000 0.193 141 E C 0.168 176.605 176.600 -0.271 0.000 0.985 141 E CA 1.127 57.405 56.400 -0.203 0.000 0.814 141 E CB 0.317 29.940 29.700 -0.128 0.000 0.752 141 E HN 0.553 nan 8.360 nan 0.000 0.466 142 E N -1.134 118.894 120.200 -0.286 0.000 2.383 142 E HA 0.196 4.545 4.350 -0.001 0.000 0.275 142 E C -1.421 174.997 176.600 -0.302 0.000 0.918 142 E CA -0.634 55.579 56.400 -0.312 0.000 0.764 142 E CB 1.358 30.969 29.700 -0.148 0.000 1.252 142 E HN -0.033 nan 8.360 nan 0.000 0.449 143 W N 2.627 123.894 121.300 -0.054 0.000 2.137 143 W HA 0.158 4.817 4.660 -0.001 0.000 0.344 143 W C -1.296 175.087 176.519 -0.226 0.000 1.286 143 W CA -0.958 56.315 57.345 -0.121 0.000 1.240 143 W CB 0.254 29.673 29.460 -0.068 0.000 1.141 143 W HN 0.464 nan 8.180 nan 0.000 0.579 144 P HA 0.089 nan 4.420 nan 0.000 0.261 144 P C -0.124 177.043 177.300 -0.222 0.000 1.268 144 P CA 0.275 63.237 63.100 -0.229 0.000 0.833 144 P CB 0.011 31.515 31.700 -0.326 0.000 1.231 145 C N -2.046 117.127 119.300 -0.212 0.000 3.285 145 C HA 0.661 5.120 4.460 -0.001 0.000 0.320 145 C C -0.461 174.496 174.990 -0.054 0.000 1.411 145 C CA -1.213 57.717 59.018 -0.146 0.000 1.429 145 C CB 1.908 29.525 27.740 -0.206 0.000 1.812 145 C HN -0.172 nan 8.230 nan 0.000 0.454 146 K N 0.783 121.170 120.400 -0.023 0.000 2.118 146 K HA 0.712 5.032 4.320 -0.001 0.000 0.264 146 K C -0.858 175.716 176.600 -0.043 0.000 1.000 146 K CA -0.280 56.023 56.287 0.027 0.000 0.929 146 K CB 1.390 33.964 32.500 0.124 0.000 1.021 146 K HN 0.645 nan 8.250 nan 0.000 0.463 147 V N 3.345 123.247 119.914 -0.021 0.000 2.577 147 V HA 0.385 4.505 4.120 -0.001 0.000 0.303 147 V C -0.261 175.796 176.094 -0.061 0.000 1.042 147 V CA -0.805 61.420 62.300 -0.124 0.000 0.872 147 V CB 1.714 33.411 31.823 -0.211 0.000 0.998 147 V HN 0.566 nan 8.190 nan 0.000 0.423 148 I N 7.110 127.624 120.570 -0.094 0.000 2.330 148 I HA 0.357 4.526 4.170 -0.001 0.000 0.286 148 I C -2.383 173.668 176.117 -0.109 0.000 1.025 148 I CA -1.910 59.352 61.300 -0.064 0.000 1.197 148 I CB 1.815 39.812 38.000 -0.005 0.000 1.358 148 I HN 0.400 nan 8.210 nan 0.000 0.467 149 P HA 0.086 nan 4.420 nan 0.000 0.276 149 P C -0.739 176.593 177.300 0.052 0.000 1.230 149 P CA -0.035 62.979 63.100 -0.143 0.000 0.776 149 P CB 0.438 31.883 31.700 -0.425 0.000 0.888 150 F N 5.036 125.032 119.950 0.076 0.000 2.769 150 F HA 0.404 4.931 4.527 -0.001 0.000 0.358 150 F C -2.686 173.087 175.800 -0.045 0.000 1.285 150 F CA -3.016 54.987 58.000 0.006 0.000 1.199 150 F CB 1.069 40.055 39.000 -0.024 0.000 1.558 150 F HN 0.116 nan 8.300 nan 0.000 0.583 151 P HA 0.263 nan 4.420 nan 0.000 0.275 151 P C -1.056 176.215 177.300 -0.047 0.000 1.227 151 P CA -0.040 62.867 63.100 -0.323 0.000 0.781 151 P CB 1.553 33.163 31.700 -0.150 0.000 0.906 152 V N 2.705 122.585 119.914 -0.057 0.000 2.531 152 V HA 0.300 4.420 4.120 -0.001 0.000 0.301 152 V C 0.097 176.126 176.094 -0.107 0.000 1.034 152 V CA -0.816 61.513 62.300 0.049 0.000 0.865 152 V CB 1.683 33.627 31.823 0.201 0.000 0.995 152 V HN 0.476 nan 8.190 nan 0.000 0.424 153 N N 3.583 122.173 118.700 -0.185 0.000 2.452 153 N HA 0.247 4.987 4.740 -0.001 0.000 0.266 153 N C 0.183 175.544 175.510 -0.248 0.000 1.175 153 N CA 0.088 53.001 53.050 -0.227 0.000 0.945 153 N CB 1.414 39.733 38.487 -0.280 0.000 1.063 153 N HN 0.600 nan 8.380 nan 0.000 0.472 154 V N 1.879 121.650 119.914 -0.237 0.000 3.111 154 V HA 0.212 4.332 4.120 -0.001 0.000 0.343 154 V C 0.798 176.741 176.094 -0.250 0.000 1.417 154 V CA 0.252 62.369 62.300 -0.304 0.000 1.142 154 V CB -0.348 31.321 31.823 -0.257 0.000 1.114 154 V HN 0.491 nan 8.190 nan 0.000 0.520 155 V N -0.886 118.922 119.914 -0.177 0.000 2.581 155 V HA 0.361 4.480 4.120 -0.001 0.000 0.240 155 V C 0.900 177.002 176.094 0.013 0.000 1.054 155 V CA 1.668 63.932 62.300 -0.060 0.000 1.076 155 V CB 0.317 32.126 31.823 -0.023 0.000 0.748 155 V HN 0.501 nan 8.190 nan 0.000 0.474 156 T N 1.281 115.812 114.554 -0.038 0.000 2.799 156 T HA 0.536 4.886 4.350 -0.001 0.000 0.286 156 T C -1.070 173.619 174.700 -0.017 0.000 0.973 156 T CA 0.112 62.230 62.100 0.029 0.000 1.035 156 T CB 0.876 69.737 68.868 -0.012 0.000 0.932 156 T HN 0.347 nan 8.240 nan 0.000 0.469 157 Y N 3.984 124.238 120.300 -0.076 0.000 2.299 157 Y HA 0.417 4.966 4.550 -0.001 0.000 0.326 157 Y C -1.274 174.593 175.900 -0.054 0.000 1.164 157 Y CA -1.811 56.243 58.100 -0.077 0.000 1.234 157 Y CB 0.521 38.944 38.460 -0.061 0.000 1.219 157 Y HN 0.472 nan 8.280 nan 0.000 0.497 158 P HA 0.432 nan 4.420 nan 0.000 0.287 158 P C -2.888 174.229 177.300 -0.305 0.000 1.279 158 P CA -2.019 61.021 63.100 -0.100 0.000 0.867 158 P CB 1.400 33.138 31.700 0.064 0.000 1.127 159 P HA 0.325 nan 4.420 nan 0.000 0.276 159 P C -2.369 174.819 177.300 -0.188 0.000 1.261 159 P CA -1.652 61.167 63.100 -0.469 0.000 0.800 159 P CB -0.939 30.338 31.700 -0.705 0.000 1.066 160 P HA 0.035 nan 4.420 nan 0.000 0.273 160 P C -0.264 177.153 177.300 0.195 0.000 1.250 160 P CA -0.012 63.067 63.100 -0.036 0.000 0.793 160 P CB 0.285 31.895 31.700 -0.150 0.000 1.011 161 S N -0.851 114.963 115.700 0.190 0.000 2.632 161 S HA 0.346 4.815 4.470 -0.001 0.000 0.271 161 S C 1.779 176.510 174.600 0.217 0.000 1.260 161 S CA -0.024 58.271 58.200 0.159 0.000 1.010 161 S CB 0.459 63.678 63.200 0.031 0.000 0.965 161 S HN 0.604 nan 8.310 nan 0.000 0.534 162 G N 1.189 110.111 108.800 0.204 0.000 2.469 162 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.220 162 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.220 162 G C 1.250 176.299 174.900 0.248 0.000 1.136 162 G CA 1.234 46.481 45.100 0.245 0.000 0.759 162 G HN 0.869 nan 8.290 nan 0.000 0.562 163 K N 0.249 120.768 120.400 0.198 0.000 2.097 163 K HA -0.028 4.291 4.320 -0.001 0.000 0.205 163 K C 2.486 179.248 176.600 0.270 0.000 1.050 163 K CA 1.153 57.576 56.287 0.227 0.000 0.938 163 K CB -0.155 32.435 32.500 0.150 0.000 0.718 163 K HN 0.232 nan 8.250 nan 0.000 0.442 164 R N 0.325 120.984 120.500 0.264 0.000 2.092 164 R HA -0.046 4.293 4.340 -0.001 0.000 0.231 164 R C 2.094 178.617 176.300 0.372 0.000 1.119 164 R CA 1.805 58.113 56.100 0.347 0.000 0.970 164 R CB -0.626 29.907 30.300 0.389 0.000 0.864 164 R HN 0.315 nan 8.270 nan 0.000 0.440 165 C N -0.190 119.320 119.300 0.350 0.000 2.432 165 C HA -0.062 4.397 4.460 -0.001 0.000 0.277 165 C C 2.357 177.458 174.990 0.186 0.000 1.249 165 C CA 0.529 59.697 59.018 0.251 0.000 1.725 165 C CB -1.196 26.712 27.740 0.280 0.000 2.028 165 C HN 0.562 nan 8.230 nan 0.000 0.477 166 F N 2.283 122.298 119.950 0.108 0.000 2.171 166 F HA -0.030 4.497 4.527 -0.001 0.000 0.300 166 F C 2.293 178.124 175.800 0.052 0.000 1.090 166 F CA 1.289 59.331 58.000 0.071 0.000 1.293 166 F CB -0.587 38.461 39.000 0.079 0.000 1.013 166 F HN 0.157 nan 8.300 nan 0.000 0.486 167 A N 0.047 122.891 122.820 0.041 0.000 1.968 167 A HA -0.095 4.224 4.320 -0.001 0.000 0.217 167 A C 2.083 179.653 177.584 -0.024 0.000 1.169 167 A CA 1.391 53.426 52.037 -0.003 0.000 0.638 167 A CB -1.151 17.973 19.000 0.206 0.000 0.812 167 A HN 0.473 nan 8.150 nan 0.000 0.446 168 L N 0.228 121.376 121.223 -0.124 0.000 2.083 168 L HA -0.003 4.336 4.340 -0.001 0.000 0.209 168 L C 2.244 178.802 176.870 -0.521 0.000 1.083 168 L CA 2.307 56.752 54.840 -0.658 0.000 0.752 168 L CB -0.982 40.550 42.059 -0.879 0.000 0.899 168 L HN 0.255 nan 8.230 nan 0.000 0.433 169 G N -1.136 107.446 108.800 -0.363 0.000 2.422 169 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.218 169 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.218 169 G C 1.301 176.035 174.900 -0.276 0.000 1.140 169 G CA 0.842 45.752 45.100 -0.316 0.000 0.775 169 G HN 0.515 nan 8.290 nan 0.000 0.545 170 D N -0.047 120.176 120.400 -0.295 0.000 2.178 170 D HA -0.027 4.612 4.640 -0.001 0.000 0.202 170 D C 2.518 178.737 176.300 -0.136 0.000 0.974 170 D CA 1.174 55.045 54.000 -0.216 0.000 0.841 170 D CB -0.075 40.579 40.800 -0.244 0.000 0.953 170 D HN 0.195 nan 8.370 nan 0.000 0.478 171 S N -0.949 114.664 115.700 -0.144 0.000 2.395 171 S HA 0.039 4.509 4.470 -0.001 0.000 0.225 171 S C 1.971 176.497 174.600 -0.124 0.000 1.027 171 S CA 0.226 58.374 58.200 -0.087 0.000 0.965 171 S CB -0.121 63.013 63.200 -0.109 0.000 0.812 171 S HN 0.311 nan 8.310 nan 0.000 0.482 172 I N 1.237 121.677 120.570 -0.216 0.000 2.226 172 I HA -0.201 3.968 4.170 -0.001 0.000 0.245 172 I C 2.699 178.762 176.117 -0.090 0.000 1.100 172 I CA 1.160 62.354 61.300 -0.175 0.000 1.374 172 I CB -0.293 37.536 38.000 -0.285 0.000 1.057 172 I HN 0.248 nan 8.210 nan 0.000 0.413 173 R N 1.333 121.776 120.500 -0.094 0.000 2.081 173 R HA -0.180 4.160 4.340 -0.001 0.000 0.235 173 R C 2.307 178.605 176.300 -0.004 0.000 1.131 173 R CA 1.696 57.768 56.100 -0.047 0.000 0.960 173 R CB -0.230 30.038 30.300 -0.054 0.000 0.856 173 R HN 0.341 nan 8.270 nan 0.000 0.436 174 A N 0.623 123.439 122.820 -0.007 0.000 1.969 174 A HA -0.011 4.308 4.320 -0.001 0.000 0.218 174 A C 2.303 179.932 177.584 0.075 0.000 1.169 174 A CA 1.409 53.465 52.037 0.031 0.000 0.635 174 A CB -0.520 18.495 19.000 0.024 0.000 0.810 174 A HN 0.536 nan 8.150 nan 0.000 0.445 175 A N -0.493 122.366 122.820 0.064 0.000 1.930 175 A HA 0.043 4.362 4.320 -0.001 0.000 0.217 175 A C 2.190 179.933 177.584 0.265 0.000 1.175 175 A CA 1.619 53.741 52.037 0.143 0.000 0.627 175 A CB -0.810 18.224 19.000 0.056 0.000 0.815 175 A HN 0.340 nan 8.150 nan 0.000 0.443 176 V N 0.135 120.126 119.914 0.129 0.000 2.295 176 V HA -0.282 3.837 4.120 -0.001 0.000 0.246 176 V C 2.383 178.566 176.094 0.148 0.000 1.049 176 V CA 2.346 64.711 62.300 0.108 0.000 1.024 176 V CB -0.825 31.020 31.823 0.036 0.000 0.648 176 V HN 0.641 nan 8.190 nan 0.000 0.447 177 E N 0.500 120.771 120.200 0.119 0.000 2.204 177 E HA -0.158 4.191 4.350 -0.001 0.000 0.195 177 E C 2.181 178.856 176.600 0.125 0.000 0.990 177 E CA 1.445 57.906 56.400 0.101 0.000 0.821 177 E CB -0.157 29.585 29.700 0.070 0.000 0.750 177 E HN 0.749 nan 8.360 nan 0.000 0.477 178 S N 0.041 115.859 115.700 0.196 0.000 2.593 178 S HA -0.018 4.452 4.470 -0.001 0.000 0.217 178 S C 0.426 175.132 174.600 0.178 0.000 0.966 178 S CA -0.469 57.857 58.200 0.210 0.000 0.914 178 S CB -0.185 63.173 63.200 0.263 0.000 0.776 178 S HN 0.114 nan 8.310 nan 0.000 0.523 179 F N 4.772 124.665 119.950 -0.095 0.000 2.495 179 F HA 0.366 4.893 4.527 -0.001 0.000 0.365 179 F C -1.670 174.025 175.800 -0.176 0.000 1.090 179 F CA -2.455 55.295 58.000 -0.415 0.000 1.235 179 F CB 1.065 39.813 39.000 -0.420 0.000 1.119 179 F HN -0.007 nan 8.300 nan 0.000 0.562 180 P HA -0.034 nan 4.420 nan 0.000 0.245 180 P C -0.655 176.421 177.300 -0.374 0.000 1.212 180 P CA 0.655 63.496 63.100 -0.432 0.000 0.774 180 P CB 0.158 31.648 31.700 -0.350 0.000 0.999 181 E N 0.772 120.691 120.200 -0.470 0.000 2.242 181 E HA 0.173 4.522 4.350 -0.001 0.000 0.275 181 E C -0.593 176.014 176.600 0.012 0.000 1.002 181 E CA -0.615 55.696 56.400 -0.148 0.000 0.841 181 E CB 0.814 30.503 29.700 -0.017 0.000 1.109 181 E HN -0.141 nan 8.360 nan 0.000 0.394 182 D N 3.082 123.494 120.400 0.020 0.000 2.483 182 D HA 0.168 4.807 4.640 -0.001 0.000 0.220 182 D C -1.321 175.015 176.300 0.060 0.000 1.173 182 D CA -0.308 53.715 54.000 0.039 0.000 0.964 182 D CB -0.103 40.709 40.800 0.019 0.000 1.046 182 D HN 0.033 nan 8.370 nan 0.000 0.517 183 L N 3.028 124.300 121.223 0.081 0.000 2.334 183 L HA 0.412 4.751 4.340 -0.001 0.000 0.273 183 L C 0.143 177.048 176.870 0.059 0.000 1.013 183 L CA -0.885 53.997 54.840 0.070 0.000 0.816 183 L CB 1.502 43.603 42.059 0.070 0.000 1.278 183 L HN 0.272 nan 8.230 nan 0.000 0.431 184 N N 1.862 120.593 118.700 0.052 0.000 2.420 184 N HA 0.292 5.032 4.740 -0.001 0.000 0.249 184 N C -1.327 174.236 175.510 0.088 0.000 1.033 184 N CA -0.095 53.004 53.050 0.082 0.000 0.944 184 N CB 0.669 39.203 38.487 0.079 0.000 1.113 184 N HN 0.272 nan 8.380 nan 0.000 0.502 185 V N 4.336 124.319 119.914 0.116 0.000 2.513 185 V HA 0.323 4.442 4.120 -0.001 0.000 0.299 185 V C 0.129 176.377 176.094 0.256 0.000 1.035 185 V CA -0.781 61.580 62.300 0.102 0.000 0.889 185 V CB 1.172 33.005 31.823 0.017 0.000 0.988 185 V HN 0.641 nan 8.190 nan 0.000 0.440 186 H N 2.060 121.156 119.070 0.044 0.000 2.463 186 H HA 0.614 5.169 4.556 -0.001 0.000 0.332 186 H C -1.018 174.350 175.328 0.067 0.000 1.127 186 H CA -0.806 55.324 56.048 0.136 0.000 1.238 186 H CB 2.385 32.333 29.762 0.310 0.000 1.478 186 H HN 0.404 nan 8.280 nan 0.000 0.499 187 V N 3.572 123.616 119.914 0.217 0.000 2.384 187 V HA 0.096 4.215 4.120 -0.001 0.000 0.287 187 V C -0.832 175.461 176.094 0.331 0.000 1.020 187 V CA -0.733 61.653 62.300 0.143 0.000 0.850 187 V CB 0.871 32.705 31.823 0.018 0.000 0.987 187 V HN 0.598 nan 8.190 nan 0.000 0.436 188 W N 2.400 123.688 121.300 -0.020 0.000 2.551 188 W HA 0.771 5.431 4.660 -0.001 0.000 0.330 188 W C 0.473 176.958 176.519 -0.057 0.000 1.063 188 W CA -1.352 55.964 57.345 -0.047 0.000 1.222 188 W CB 1.890 31.337 29.460 -0.022 0.000 1.349 188 W HN 0.686 nan 8.180 nan 0.000 0.536 189 G N 1.025 109.874 108.800 0.081 0.000 2.470 189 G HA2 0.607 4.566 3.960 -0.001 0.000 0.320 189 G HA3 0.607 4.566 3.960 -0.001 0.000 0.320 189 G C -0.744 174.170 174.900 0.024 0.000 1.245 189 G CA -0.556 44.581 45.100 0.061 0.000 0.935 189 G HN 0.371 nan 8.290 nan 0.000 0.476 190 T N -1.118 113.595 114.554 0.266 0.000 2.926 190 T HA 0.927 5.276 4.350 -0.001 0.000 0.289 190 T C 0.388 175.338 174.700 0.416 0.000 1.054 190 T CA 0.145 62.431 62.100 0.311 0.000 1.015 190 T CB 1.929 71.045 68.868 0.414 0.000 1.167 190 T HN 2.400 nan 8.240 nan 0.000 0.526 191 G N -1.005 107.871 108.800 0.126 0.000 2.462 191 G HA2 0.524 4.484 3.960 -0.001 0.000 0.685 191 G HA3 0.524 4.484 3.960 -0.001 0.000 0.685 191 G C 0.221 175.215 174.900 0.156 0.000 1.295 191 G CA 0.162 45.155 45.100 -0.178 0.000 0.941 191 G HN 2.733 nan 8.290 nan 0.000 0.554 192 G N -1.475 107.361 108.800 0.058 0.000 2.796 192 G HA2 0.230 4.189 3.960 -0.001 0.000 0.571 192 G HA3 0.230 4.189 3.960 -0.001 0.000 0.571 192 G C 0.662 175.534 174.900 -0.047 0.000 1.370 192 G CA 0.741 45.833 45.100 -0.014 0.000 0.856 192 G HN 1.417 nan 8.290 nan 0.000 0.538 193 M N 0.178 119.744 119.600 -0.056 0.000 2.313 193 M HA 0.350 4.829 4.480 -0.001 0.000 0.212 193 M C 1.897 178.248 176.300 0.085 0.000 1.217 193 M CA 0.434 55.676 55.300 -0.095 0.000 1.875 193 M CB -0.711 31.853 32.600 -0.059 0.000 1.110 193 M HN 1.142 nan 8.290 nan 0.000 0.905 194 S N 1.512 117.257 115.700 0.075 0.000 2.558 194 S HA 0.175 4.645 4.470 -0.001 0.000 0.288 194 S C -0.497 174.246 174.600 0.238 0.000 1.318 194 S CA -0.241 58.011 58.200 0.087 0.000 1.056 194 S CB -0.311 62.911 63.200 0.038 0.000 0.853 194 S HN 0.748 nan 8.310 nan 0.000 0.505 195 H N -0.256 118.790 119.070 -0.040 0.000 2.938 195 H HA 0.443 4.998 4.556 -0.001 0.000 0.273 195 H C -1.755 173.572 175.328 -0.002 0.000 1.380 195 H CA -0.787 55.256 56.048 -0.009 0.000 1.314 195 H CB 0.745 30.520 29.762 0.021 0.000 1.880 195 H HN 0.800 nan 8.280 nan 0.000 0.489 196 Q N 1.420 121.243 119.800 0.038 0.000 2.285 196 Q HA 0.430 4.770 4.340 -0.001 0.000 0.269 196 Q C -1.056 174.969 176.000 0.041 0.000 1.030 196 Q CA -0.806 54.979 55.803 -0.029 0.000 0.788 196 Q CB 1.652 30.371 28.738 -0.031 0.000 1.266 196 Q HN 0.426 nan 8.270 nan 0.000 0.438 197 L N 2.604 123.850 121.223 0.038 0.000 2.693 197 L HA 0.243 4.582 4.340 -0.001 0.000 0.235 197 L C -0.350 176.552 176.870 0.053 0.000 1.127 197 L CA 0.794 55.683 54.840 0.082 0.000 0.914 197 L CB 0.259 42.389 42.059 0.120 0.000 1.193 197 L HN 0.698 nan 8.230 nan 0.000 0.502 198 Q N -1.999 117.817 119.800 0.026 0.000 2.372 198 Q HA 0.669 5.008 4.340 -0.001 0.000 0.273 198 Q C 0.244 176.247 176.000 0.005 0.000 1.078 198 Q CA -0.422 55.392 55.803 0.017 0.000 0.806 198 Q CB 2.052 30.795 28.738 0.008 0.000 1.332 198 Q HN 0.030 nan 8.270 nan 0.000 0.435 199 G N 1.828 110.632 108.800 0.006 0.000 2.752 199 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.234 199 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.234 199 G C -1.876 173.025 174.900 0.001 0.000 1.367 199 G CA -0.324 44.776 45.100 0.000 0.000 0.879 199 G HN 0.592 nan 8.290 nan 0.000 0.563 200 P HA -0.036 nan 4.420 nan 0.000 0.218 200 P C 1.636 178.934 177.300 -0.003 0.000 1.148 200 P CA 1.490 64.589 63.100 -0.002 0.000 0.822 200 P CB 0.006 31.703 31.700 -0.005 0.000 0.784 201 R N -0.268 120.228 120.500 -0.007 0.000 2.310 201 R HA 0.245 4.584 4.340 -0.001 0.000 0.202 201 R C 0.328 176.626 176.300 -0.003 0.000 0.933 201 R CA -0.154 55.941 56.100 -0.009 0.000 1.054 201 R CB -0.286 30.003 30.300 -0.019 0.000 0.985 201 R HN 0.041 nan 8.270 nan 0.000 0.489 202 A N -0.202 122.621 122.820 0.005 0.000 2.555 202 A HA 0.317 4.637 4.320 -0.001 0.000 0.233 202 A C 1.149 178.747 177.584 0.024 0.000 1.060 202 A CA 0.945 52.994 52.037 0.019 0.000 0.759 202 A CB -0.167 18.850 19.000 0.028 0.000 0.995 202 A HN 0.550 nan 8.150 nan 0.000 0.506 203 G N -0.125 108.698 108.800 0.038 0.000 2.194 203 G HA2 -0.104 3.855 3.960 -0.001 0.000 0.236 203 G HA3 -0.104 3.855 3.960 -0.001 0.000 0.236 203 G C 0.213 175.129 174.900 0.028 0.000 0.987 203 G CA 0.212 45.334 45.100 0.036 0.000 0.635 203 G HN 1.748 nan 8.290 nan 0.000 0.520 204 L N 2.047 123.281 121.223 0.020 0.000 2.559 204 L HA 0.497 4.836 4.340 -0.001 0.000 0.274 204 L C 0.218 177.099 176.870 0.018 0.000 1.205 204 L CA 0.446 55.290 54.840 0.007 0.000 0.907 204 L CB 0.114 42.164 42.059 -0.015 0.000 1.153 204 L HN 0.195 nan 8.230 nan 0.000 0.490 205 I N 5.023 125.601 120.570 0.013 0.000 2.730 205 I HA 0.313 4.482 4.170 -0.001 0.000 0.298 205 I C -0.544 175.592 176.117 0.030 0.000 1.089 205 I CA -0.564 60.751 61.300 0.025 0.000 1.041 205 I CB 1.975 39.983 38.000 0.014 0.000 1.235 205 I HN 0.733 nan 8.210 nan 0.000 0.423 206 N N 4.135 122.870 118.700 0.059 0.000 2.675 206 N HA 0.128 4.867 4.740 -0.001 0.000 0.254 206 N C 0.692 176.285 175.510 0.139 0.000 1.224 206 N CA -0.224 52.872 53.050 0.077 0.000 0.777 206 N CB 0.985 39.499 38.487 0.046 0.000 1.256 206 N HN 0.643 nan 8.380 nan 0.000 0.531 207 K N 1.660 122.135 120.400 0.124 0.000 2.211 207 K HA -0.109 4.210 4.320 -0.001 0.000 0.203 207 K C 1.252 177.864 176.600 0.021 0.000 1.050 207 K CA 1.063 57.430 56.287 0.134 0.000 0.945 207 K CB 0.221 32.806 32.500 0.141 0.000 0.732 207 K HN 0.552 nan 8.250 nan 0.000 0.451 208 E N -0.044 120.181 120.200 0.042 0.000 2.047 208 E HA -0.184 4.165 4.350 -0.001 0.000 0.191 208 E C 1.816 178.419 176.600 0.006 0.000 0.987 208 E CA 0.950 57.352 56.400 0.003 0.000 0.799 208 E CB -0.176 29.535 29.700 0.019 0.000 0.752 208 E HN 0.345 nan 8.360 nan 0.000 0.449 209 F N 2.308 122.226 119.950 -0.054 0.000 2.126 209 F HA -0.231 4.295 4.527 -0.001 0.000 0.299 209 F C 1.834 177.605 175.800 -0.049 0.000 1.096 209 F CA 1.883 59.852 58.000 -0.052 0.000 1.255 209 F CB -0.114 38.853 39.000 -0.055 0.000 0.997 209 F HN 0.008 nan 8.300 nan 0.000 0.479 210 D N 0.419 120.892 120.400 0.121 0.000 2.097 210 D HA -0.157 4.483 4.640 -0.001 0.000 0.197 210 D C 2.464 178.660 176.300 -0.173 0.000 0.984 210 D CA 1.588 55.591 54.000 0.006 0.000 0.826 210 D CB -0.600 40.243 40.800 0.072 0.000 0.973 210 D HN 0.328 nan 8.370 nan 0.000 0.460 211 L N 0.444 121.492 121.223 -0.292 0.000 2.141 211 L HA -0.130 4.210 4.340 -0.001 0.000 0.209 211 L C 2.127 178.872 176.870 -0.209 0.000 1.094 211 L CA 0.700 55.351 54.840 -0.315 0.000 0.763 211 L CB -0.384 41.480 42.059 -0.325 0.000 0.908 211 L HN -0.024 nan 8.230 nan 0.000 0.437 212 N N 0.020 118.592 118.700 -0.213 0.000 2.120 212 N HA -0.226 4.513 4.740 -0.001 0.000 0.188 212 N C 1.695 177.042 175.510 -0.272 0.000 1.024 212 N CA 1.130 54.035 53.050 -0.241 0.000 0.852 212 N CB -0.165 38.145 38.487 -0.294 0.000 1.003 212 N HN 0.161 nan 8.380 nan 0.000 0.424 213 F N 0.860 120.547 119.950 -0.439 0.000 2.095 213 F HA -0.092 4.434 4.527 -0.001 0.000 0.298 213 F C 1.926 177.611 175.800 -0.193 0.000 1.104 213 F CA 1.259 59.033 58.000 -0.376 0.000 1.232 213 F CB -0.242 38.511 39.000 -0.411 0.000 0.987 213 F HN 0.053 nan 8.300 nan 0.000 0.475 214 I N 0.119 120.719 120.570 0.050 0.000 2.127 214 I HA -0.347 3.823 4.170 -0.001 0.000 0.241 214 I C 2.214 178.283 176.117 -0.080 0.000 1.075 214 I CA 1.948 63.282 61.300 0.057 0.000 1.334 214 I CB -0.569 37.450 38.000 0.031 0.000 1.040 214 I HN 0.152 nan 8.210 nan 0.000 0.405 215 D N 0.953 121.274 120.400 -0.132 0.000 2.106 215 D HA -0.250 4.389 4.640 -0.001 0.000 0.191 215 D C 2.132 178.330 176.300 -0.169 0.000 0.997 215 D CA 1.752 55.667 54.000 -0.141 0.000 0.834 215 D CB 0.028 40.741 40.800 -0.145 0.000 0.956 215 D HN 0.104 nan 8.370 nan 0.000 0.448 216 K N -0.842 119.412 120.400 -0.244 0.000 2.217 216 K HA -0.007 4.312 4.320 -0.001 0.000 0.202 216 K C 1.953 178.377 176.600 -0.293 0.000 1.051 216 K CA 0.260 56.382 56.287 -0.275 0.000 0.952 216 K CB -0.089 32.200 32.500 -0.352 0.000 0.736 216 K HN 0.137 nan 8.250 nan 0.000 0.453 217 L N 0.971 121.999 121.223 -0.324 0.000 2.056 217 L HA -0.106 4.233 4.340 -0.001 0.000 0.207 217 L C 1.747 178.548 176.870 -0.114 0.000 1.078 217 L CA 1.473 56.168 54.840 -0.242 0.000 0.749 217 L CB -0.069 41.900 42.059 -0.151 0.000 0.901 217 L HN 0.132 nan 8.230 nan 0.000 0.433 218 I N -1.085 119.428 120.570 -0.094 0.000 2.202 218 I HA -0.259 3.910 4.170 -0.001 0.000 0.242 218 I C 2.393 178.471 176.117 -0.065 0.000 1.091 218 I CA 1.644 62.907 61.300 -0.062 0.000 1.368 218 I CB -0.300 37.663 38.000 -0.061 0.000 1.058 218 I HN 0.488 nan 8.210 nan 0.000 0.410 219 S N -1.928 113.717 115.700 -0.092 0.000 2.527 219 S HA 0.039 4.508 4.470 -0.001 0.000 0.227 219 S C 0.778 175.321 174.600 -0.094 0.000 1.059 219 S CA -0.078 58.074 58.200 -0.080 0.000 0.919 219 S CB 0.425 63.578 63.200 -0.079 0.000 0.805 219 S HN 0.268 nan 8.310 nan 0.000 0.500 220 D N 2.123 122.441 120.400 -0.137 0.000 2.513 220 D HA 0.387 5.026 4.640 -0.001 0.000 0.295 220 D C -2.104 174.059 176.300 -0.229 0.000 1.202 220 D CA -2.081 51.829 54.000 -0.150 0.000 0.849 220 D CB 1.704 42.422 40.800 -0.137 0.000 1.116 220 D HN 0.100 nan 8.370 nan 0.000 0.502 221 P HA -0.116 nan 4.420 nan 0.000 0.217 221 P C 1.374 178.225 177.300 -0.748 0.000 1.151 221 P CA 0.622 63.444 63.100 -0.463 0.000 0.828 221 P CB 0.804 32.288 31.700 -0.360 0.000 0.788 222 E N 0.243 120.092 120.200 -0.585 0.000 2.070 222 E HA -0.240 4.110 4.350 -0.001 0.000 0.197 222 E C 2.176 178.605 176.600 -0.284 0.000 1.004 222 E CA 1.193 57.336 56.400 -0.428 0.000 0.805 222 E CB -0.201 29.429 29.700 -0.118 0.000 0.744 222 E HN 0.294 nan 8.360 nan 0.000 0.451 223 E N 0.199 120.268 120.200 -0.219 0.000 2.150 223 E HA -0.185 4.164 4.350 -0.001 0.000 0.193 223 E C 2.181 178.670 176.600 -0.185 0.000 0.985 223 E CA 0.469 56.772 56.400 -0.162 0.000 0.814 223 E CB 0.037 29.653 29.700 -0.141 0.000 0.752 223 E HN 0.155 nan 8.360 nan 0.000 0.466 224 L N 0.995 122.059 121.223 -0.266 0.000 2.156 224 L HA -0.076 4.263 4.340 -0.001 0.000 0.208 224 L C 2.312 179.095 176.870 -0.144 0.000 1.095 224 L CA 1.866 56.552 54.840 -0.257 0.000 0.770 224 L CB -0.465 41.354 42.059 -0.401 0.000 0.914 224 L HN 0.126 nan 8.230 nan 0.000 0.439 225 S N -1.551 114.027 115.700 -0.204 0.000 2.500 225 S HA -0.160 4.310 4.470 -0.001 0.000 0.239 225 S C 1.759 176.373 174.600 0.023 0.000 0.989 225 S CA 0.836 58.995 58.200 -0.068 0.000 0.951 225 S CB -0.535 62.563 63.200 -0.169 0.000 0.759 225 S HN 0.558 nan 8.310 nan 0.000 0.523 226 K N 0.228 120.619 120.400 -0.015 0.000 2.400 226 K HA 0.269 4.589 4.320 -0.001 0.000 0.194 226 K C 0.734 177.357 176.600 0.039 0.000 1.033 226 K CA -0.106 56.188 56.287 0.011 0.000 1.021 226 K CB -0.034 32.456 32.500 -0.017 0.000 0.808 226 K HN 0.480 nan 8.250 nan 0.000 0.505 227 M N 3.566 123.203 119.600 0.062 0.000 2.252 227 M HA 0.069 4.549 4.480 -0.001 0.000 0.348 227 M C -2.290 174.127 176.300 0.196 0.000 1.334 227 M CA -1.471 53.881 55.300 0.087 0.000 1.071 227 M CB 0.569 33.178 32.600 0.015 0.000 1.763 227 M HN -0.157 nan 8.290 nan 0.000 0.452 228 P HA 0.158 nan 4.420 nan 0.000 0.279 228 P C -0.172 177.296 177.300 0.280 0.000 1.252 228 P CA -0.238 62.923 63.100 0.102 0.000 0.811 228 P CB 0.486 32.217 31.700 0.051 0.000 1.035 229 H N 1.224 120.438 119.070 0.240 0.000 2.321 229 H HA -0.173 4.382 4.556 -0.001 0.000 0.295 229 H C 1.771 177.251 175.328 0.252 0.000 1.102 229 H CA 1.461 57.653 56.048 0.239 0.000 1.266 229 H CB -0.998 28.864 29.762 0.167 0.000 1.363 229 H HN 0.324 nan 8.280 nan 0.000 0.492 230 I N 1.067 121.805 120.570 0.280 0.000 2.315 230 I HA -0.269 3.901 4.170 -0.001 0.000 0.251 230 I C 2.553 178.753 176.117 0.140 0.000 1.125 230 I CA 1.448 62.849 61.300 0.168 0.000 1.392 230 I CB -0.409 37.651 38.000 0.100 0.000 1.065 230 I HN 0.228 nan 8.210 nan 0.000 0.424 231 Q N -0.988 118.913 119.800 0.168 0.000 2.049 231 Q HA -0.223 4.116 4.340 -0.001 0.000 0.198 231 Q C 2.256 178.268 176.000 0.021 0.000 0.971 231 Q CA 1.694 57.553 55.803 0.094 0.000 0.833 231 Q CB -0.270 28.525 28.738 0.094 0.000 0.896 231 Q HN 0.588 nan 8.270 nan 0.000 0.434 232 Y N -0.007 120.321 120.300 0.047 0.000 2.114 232 Y HA -0.292 4.257 4.550 -0.001 0.000 0.282 232 Y C 2.043 177.814 175.900 -0.215 0.000 1.165 232 Y CA 0.947 58.974 58.100 -0.123 0.000 1.148 232 Y CB -0.305 38.162 38.460 0.010 0.000 0.972 232 Y HN 0.194 nan 8.280 nan 0.000 0.504 233 L N -0.234 121.048 121.223 0.098 0.000 2.056 233 L HA -0.151 4.188 4.340 -0.001 0.000 0.207 233 L C 2.378 179.205 176.870 -0.071 0.000 1.078 233 L CA 1.490 56.329 54.840 -0.001 0.000 0.749 233 L CB -1.084 40.990 42.059 0.026 0.000 0.901 233 L HN 0.123 nan 8.230 nan 0.000 0.433 234 R N -0.726 119.738 120.500 -0.060 0.000 2.070 234 R HA -0.133 4.206 4.340 -0.001 0.000 0.233 234 R C 2.077 178.297 176.300 -0.133 0.000 1.137 234 R CA 1.334 57.389 56.100 -0.075 0.000 0.945 234 R CB -0.060 30.215 30.300 -0.042 0.000 0.845 234 R HN 0.326 nan 8.270 nan 0.000 0.430 235 E N -0.379 119.683 120.200 -0.230 0.000 2.190 235 E HA -0.034 4.315 4.350 -0.001 0.000 0.191 235 E C 1.469 177.775 176.600 -0.490 0.000 0.978 235 E CA 1.155 57.362 56.400 -0.321 0.000 0.839 235 E CB 0.384 29.843 29.700 -0.402 0.000 0.787 235 E HN 0.287 nan 8.360 nan 0.000 0.473 236 S N -0.588 114.734 115.700 -0.630 0.000 2.593 236 S HA 0.442 4.911 4.470 -0.001 0.000 0.236 236 S C 0.791 175.245 174.600 -0.244 0.000 0.991 236 S CA 0.216 58.099 58.200 -0.529 0.000 0.963 236 S CB 0.653 63.388 63.200 -0.775 0.000 0.865 236 S HN 0.263 nan 8.310 nan 0.000 0.488 237 G N 1.644 110.330 108.800 -0.190 0.000 2.730 237 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.686 237 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.686 237 G C 0.525 175.345 174.900 -0.132 0.000 1.343 237 G CA -0.149 44.873 45.100 -0.131 0.000 0.826 237 G HN 1.125 nan 8.290 nan 0.000 0.582 238 S N -0.577 115.056 115.700 -0.112 0.000 2.399 238 S HA -0.083 4.387 4.470 -0.001 0.000 0.231 238 S C 1.574 176.101 174.600 -0.122 0.000 1.022 238 S CA 2.164 60.308 58.200 -0.094 0.000 0.983 238 S CB -0.040 63.112 63.200 -0.080 0.000 0.803 238 S HN 0.689 nan 8.310 nan 0.000 0.480 239 E N 1.242 121.292 120.200 -0.250 0.000 2.479 239 E HA 0.280 4.629 4.350 -0.001 0.000 0.193 239 E C 1.780 178.128 176.600 -0.420 0.000 1.049 239 E CA 0.444 56.604 56.400 -0.400 0.000 0.870 239 E CB -0.562 28.675 29.700 -0.771 0.000 0.944 239 E HN 0.639 nan 8.360 nan 0.000 0.492 240 G N 0.247 108.885 108.800 -0.269 0.000 2.776 240 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.209 240 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.209 240 G C 1.490 176.345 174.900 -0.074 0.000 1.145 240 G CA 0.281 45.302 45.100 -0.132 0.000 0.791 240 G HN 0.288 nan 8.290 nan 0.000 0.530 241 V N 0.340 120.187 119.914 -0.111 0.000 2.867 241 V HA -0.115 4.004 4.120 -0.001 0.000 0.260 241 V C 2.416 178.377 176.094 -0.222 0.000 1.099 241 V CA 2.017 64.184 62.300 -0.223 0.000 1.122 241 V CB -0.272 31.429 31.823 -0.203 0.000 0.708 241 V HN 0.578 nan 8.190 nan 0.000 0.490 242 E N -0.029 120.112 120.200 -0.098 0.000 2.219 242 E HA -0.244 4.105 4.350 -0.001 0.000 0.198 242 E C 2.071 178.646 176.600 -0.040 0.000 0.998 242 E CA 1.461 57.855 56.400 -0.010 0.000 0.818 242 E CB -0.258 29.518 29.700 0.127 0.000 0.741 242 E HN 0.589 nan 8.360 nan 0.000 0.477 243 L N 0.884 121.985 121.223 -0.202 0.000 2.263 243 L HA -0.190 4.149 4.340 -0.001 0.000 0.216 243 L C 2.596 179.461 176.870 -0.009 0.000 1.111 243 L CA 0.793 55.392 54.840 -0.402 0.000 0.773 243 L CB -0.895 40.729 42.059 -0.724 0.000 0.906 243 L HN 0.196 nan 8.230 nan 0.000 0.439 244 V N -3.589 116.300 119.914 -0.042 0.000 2.568 244 V HA -0.315 3.805 4.120 -0.001 0.000 0.253 244 V C 2.277 178.519 176.094 0.246 0.000 1.072 244 V CA 1.635 64.002 62.300 0.112 0.000 1.084 244 V CB -0.717 31.101 31.823 -0.009 0.000 0.676 244 V HN 0.409 nan 8.190 nan 0.000 0.469 245 M N -1.328 118.425 119.600 0.255 0.000 2.267 245 M HA -0.117 4.362 4.480 -0.001 0.000 0.263 245 M C 1.946 178.501 176.300 0.424 0.000 1.063 245 M CA 2.115 57.607 55.300 0.321 0.000 1.090 245 M CB -0.442 32.358 32.600 0.334 0.000 1.392 245 M HN 0.522 nan 8.290 nan 0.000 0.422 246 W N 0.379 121.798 121.300 0.198 0.000 2.421 246 W HA -0.069 4.591 4.660 -0.001 0.000 0.270 246 W C 1.818 178.480 176.519 0.238 0.000 1.233 246 W CA 0.777 58.260 57.345 0.230 0.000 1.226 246 W CB -0.999 28.652 29.460 0.318 0.000 1.121 246 W HN 0.188 nan 8.180 nan 0.000 0.579 247 L N -0.584 120.926 121.223 0.477 0.000 2.275 247 L HA -0.148 4.192 4.340 -0.001 0.000 0.215 247 L C 2.060 179.113 176.870 0.304 0.000 1.119 247 L CA 0.826 55.899 54.840 0.389 0.000 0.790 247 L CB -0.510 41.778 42.059 0.380 0.000 0.919 247 L HN -0.063 nan 8.230 nan 0.000 0.443 248 I N -0.960 119.727 120.570 0.194 0.000 2.286 248 I HA -0.270 3.899 4.170 -0.001 0.000 0.245 248 I C 2.605 178.715 176.117 -0.011 0.000 1.104 248 I CA 0.912 62.222 61.300 0.017 0.000 1.397 248 I CB -0.266 37.680 38.000 -0.090 0.000 1.072 248 I HN 0.318 nan 8.210 nan 0.000 0.417 249 M N 0.989 120.619 119.600 0.051 0.000 2.108 249 M HA -0.239 4.240 4.480 -0.001 0.000 0.261 249 M C 2.375 178.700 176.300 0.042 0.000 1.066 249 M CA 1.966 57.281 55.300 0.025 0.000 1.107 249 M CB -0.579 32.033 32.600 0.020 0.000 1.356 249 M HN 0.082 nan 8.290 nan 0.000 0.406 250 R N 0.325 120.903 120.500 0.129 0.000 2.119 250 R HA 0.058 4.397 4.340 -0.001 0.000 0.222 250 R C 2.154 178.561 176.300 0.179 0.000 1.088 250 R CA 1.815 58.015 56.100 0.167 0.000 0.984 250 R CB -1.407 29.035 30.300 0.237 0.000 0.884 250 R HN 0.482 nan 8.270 nan 0.000 0.447 251 G N -0.641 108.232 108.800 0.121 0.000 2.509 251 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.218 251 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.218 251 G C 1.182 175.959 174.900 -0.207 0.000 1.124 251 G CA 0.555 45.490 45.100 -0.276 0.000 0.776 251 G HN 0.432 nan 8.290 nan 0.000 0.547 252 A N -0.369 122.386 122.820 -0.108 0.000 2.251 252 A HA 0.572 4.891 4.320 -0.001 0.000 0.209 252 A C 0.808 178.362 177.584 -0.051 0.000 1.187 252 A CA -0.041 51.937 52.037 -0.098 0.000 0.823 252 A CB -0.041 18.904 19.000 -0.092 0.000 0.846 252 A HN 0.304 nan 8.150 nan 0.000 0.486 253 L N 0.236 121.444 121.223 -0.025 0.000 2.322 253 L HA 0.426 4.765 4.340 -0.001 0.000 0.269 253 L C -2.165 174.709 176.870 0.006 0.000 1.012 253 L CA -2.509 52.328 54.840 -0.004 0.000 0.815 253 L CB 1.292 43.356 42.059 0.009 0.000 1.295 253 L HN -0.011 nan 8.230 nan 0.000 0.438 254 P HA 0.006 nan 4.420 nan 0.000 0.275 254 P C 0.336 177.659 177.300 0.039 0.000 1.270 254 P CA -0.288 62.824 63.100 0.019 0.000 0.791 254 P CB 0.728 32.437 31.700 0.015 0.000 1.089 255 E N -0.217 120.008 120.200 0.042 0.000 2.097 255 E HA -0.204 4.145 4.350 -0.001 0.000 0.196 255 E C -0.070 176.547 176.600 0.029 0.000 1.000 255 E CA 1.383 57.812 56.400 0.049 0.000 0.804 255 E CB 0.025 29.748 29.700 0.038 0.000 0.740 255 E HN 0.152 nan 8.360 nan 0.000 0.454 256 K N 0.788 121.199 120.400 0.019 0.000 2.316 256 K HA 0.209 4.529 4.320 -0.001 0.000 0.267 256 K C -0.651 175.952 176.600 0.006 0.000 1.025 256 K CA -0.449 55.843 56.287 0.008 0.000 0.896 256 K CB 1.571 34.075 32.500 0.007 0.000 1.124 256 K HN 0.071 nan 8.250 nan 0.000 0.451 257 V N 0.148 120.061 119.914 -0.002 0.000 3.113 257 V HA 0.696 4.816 4.120 -0.001 0.000 0.316 257 V C -0.826 175.257 176.094 -0.019 0.000 1.125 257 V CA -1.253 61.041 62.300 -0.009 0.000 1.026 257 V CB 2.167 33.982 31.823 -0.013 0.000 1.080 257 V HN 0.639 nan 8.190 nan 0.000 0.444 258 R N 1.732 122.217 120.500 -0.026 0.000 2.409 258 R HA 0.387 4.726 4.340 -0.001 0.000 0.313 258 R C -0.804 175.462 176.300 -0.057 0.000 0.953 258 R CA -0.381 55.700 56.100 -0.033 0.000 0.849 258 R CB 0.976 31.264 30.300 -0.019 0.000 1.171 258 R HN 1.028 nan 8.270 nan 0.000 0.458 259 D N 6.620 126.982 120.400 -0.063 0.000 2.363 259 D HA -0.044 4.596 4.640 -0.001 0.000 0.263 259 D C 0.878 177.123 176.300 -0.091 0.000 1.258 259 D CA -0.054 53.893 54.000 -0.088 0.000 0.907 259 D CB 0.963 41.713 40.800 -0.082 0.000 1.107 259 D HN 0.519 nan 8.370 nan 0.000 0.495 260 L N 1.386 122.528 121.223 -0.135 0.000 2.179 260 L HA -0.022 4.317 4.340 -0.001 0.000 0.208 260 L C 0.224 177.061 176.870 -0.054 0.000 1.096 260 L CA 0.807 55.559 54.840 -0.145 0.000 0.779 260 L CB -0.298 41.564 42.059 -0.329 0.000 0.922 260 L HN 0.496 nan 8.230 nan 0.000 0.443 261 Y N -0.741 119.421 120.300 -0.231 0.000 2.474 261 Y HA 0.361 4.910 4.550 -0.001 0.000 0.326 261 Y C -1.205 174.607 175.900 -0.146 0.000 1.160 261 Y CA -1.200 56.783 58.100 -0.194 0.000 1.056 261 Y CB 1.616 39.918 38.460 -0.263 0.000 1.330 261 Y HN -0.283 nan 8.280 nan 0.000 0.447 262 T N 6.868 120.904 114.554 -0.862 0.000 2.916 262 T HA 0.541 4.890 4.350 -0.001 0.000 0.298 262 T C -2.101 172.189 174.700 -0.683 0.000 1.031 262 T CA -0.427 61.333 62.100 -0.567 0.000 0.993 262 T CB 1.083 69.798 68.868 -0.255 0.000 1.045 262 T HN 0.406 nan 8.240 nan 0.000 0.454 263 F N 3.740 123.347 119.950 -0.571 0.000 2.540 263 F HA 0.767 5.294 4.527 -0.001 0.000 0.317 263 F C -1.707 174.078 175.800 -0.024 0.000 1.104 263 F CA -1.760 56.036 58.000 -0.339 0.000 0.913 263 F CB 1.352 40.164 39.000 -0.312 0.000 1.170 263 F HN 0.619 nan 8.300 nan 0.000 0.450 264 Y N 4.931 124.907 120.300 -0.541 0.000 2.504 264 Y HA 0.559 5.109 4.550 -0.001 0.000 0.344 264 Y C -1.842 173.703 175.900 -0.593 0.000 1.023 264 Y CA -0.760 57.040 58.100 -0.501 0.000 1.020 264 Y CB 1.378 39.707 38.460 -0.217 0.000 1.282 264 Y HN 0.830 nan 8.280 nan 0.000 0.454 265 H N 5.229 123.664 119.070 -1.058 0.000 3.087 265 H HA 0.663 5.218 4.556 -0.001 0.000 0.348 265 H C -2.065 172.875 175.328 -0.648 0.000 1.092 265 H CA -0.504 55.098 56.048 -0.743 0.000 1.285 265 H CB 1.215 30.560 29.762 -0.696 0.000 1.875 265 H HN 0.685 nan 8.280 nan 0.000 0.512 266 I N 7.082 127.058 120.570 -0.990 0.000 2.498 266 I HA 0.410 4.579 4.170 -0.001 0.000 0.290 266 I C -2.524 173.173 176.117 -0.699 0.000 1.032 266 I CA -1.892 59.029 61.300 -0.632 0.000 1.073 266 I CB 2.570 40.329 38.000 -0.402 0.000 1.251 266 I HN 0.455 nan 8.210 nan 0.000 0.426 267 P HA 0.591 nan 4.420 nan 0.000 0.288 267 P C -1.566 175.693 177.300 -0.069 0.000 1.297 267 P CA -0.876 62.105 63.100 -0.198 0.000 0.864 267 P CB 2.323 33.966 31.700 -0.096 0.000 1.237 268 A N 0.028 122.866 122.820 0.031 0.000 2.651 268 A HA 0.568 4.887 4.320 -0.001 0.000 0.290 268 A C 0.541 178.261 177.584 0.226 0.000 1.185 268 A CA 0.125 52.257 52.037 0.158 0.000 0.746 268 A CB 0.285 19.420 19.000 0.225 0.000 1.213 268 A HN 0.679 nan 8.150 nan 0.000 0.429 269 S N 2.361 118.244 115.700 0.306 0.000 4.155 269 S HA -0.289 4.180 4.470 -0.001 0.000 0.552 269 S C 1.095 175.777 174.600 0.136 0.000 1.869 269 S CA 2.005 60.341 58.200 0.227 0.000 4.246 269 S CB -1.221 62.130 63.200 0.252 0.000 0.245 269 S HN 0.888 nan 8.310 nan 0.000 0.461 270 N N 1.960 120.723 118.700 0.105 0.000 2.205 270 N HA 0.193 4.932 4.740 -0.001 0.000 0.201 270 N C 0.246 175.794 175.510 0.064 0.000 1.128 270 N CA 0.912 54.017 53.050 0.091 0.000 0.867 270 N CB 1.130 39.694 38.487 0.128 0.000 0.996 270 N HN 0.884 nan 8.380 nan 0.000 0.503 271 T N -2.372 112.182 114.554 -0.000 0.000 2.916 271 T HA 0.691 5.040 4.350 -0.001 0.000 0.292 271 T C -0.908 173.731 174.700 -0.102 0.000 1.064 271 T CA -0.837 61.209 62.100 -0.089 0.000 1.011 271 T CB 2.533 71.148 68.868 -0.421 0.000 1.152 271 T HN -0.010 nan 8.240 nan 0.000 0.510 272 A N 2.714 125.464 122.820 -0.118 0.000 2.310 272 A HA 0.597 4.916 4.320 -0.001 0.000 0.300 272 A C 0.038 177.482 177.584 -0.235 0.000 1.269 272 A CA -0.716 51.183 52.037 -0.230 0.000 0.909 272 A CB -0.471 18.442 19.000 -0.144 0.000 1.144 272 A HN 1.008 nan 8.150 nan 0.000 0.540 273 L N 3.660 124.716 121.223 -0.279 0.000 2.331 273 L HA 0.654 4.994 4.340 -0.001 0.000 0.278 273 L C 0.507 177.281 176.870 -0.159 0.000 1.106 273 L CA 0.165 54.924 54.840 -0.135 0.000 0.824 273 L CB 0.919 42.954 42.059 -0.040 0.000 1.142 273 L HN 0.674 nan 8.230 nan 0.000 0.443 274 G N 3.236 112.102 108.800 0.110 0.000 2.574 274 G HA2 0.835 4.794 3.960 -0.001 0.000 0.299 274 G HA3 0.835 4.794 3.960 -0.001 0.000 0.299 274 G C -1.855 173.171 174.900 0.209 0.000 1.298 274 G CA -0.173 45.076 45.100 0.248 0.000 0.952 274 G HN 0.966 nan 8.290 nan 0.000 0.477 275 A N 0.712 123.571 122.820 0.065 0.000 2.589 275 A HA 0.875 5.194 4.320 -0.001 0.000 0.296 275 A C -0.551 176.917 177.584 -0.193 0.000 1.062 275 A CA -0.327 51.633 52.037 -0.128 0.000 0.686 275 A CB 1.578 20.420 19.000 -0.264 0.000 1.282 275 A HN 1.879 nan 8.150 nan 0.000 0.404 276 M N 0.541 119.964 119.600 -0.294 0.000 2.833 276 M HA 0.794 5.274 4.480 -0.001 0.000 0.270 276 M C -2.122 174.003 176.300 -0.293 0.000 1.209 276 M CA -0.619 54.526 55.300 -0.257 0.000 0.826 276 M CB 1.704 34.185 32.600 -0.198 0.000 1.657 276 M HN 0.474 nan 8.290 nan 0.000 0.492 277 I N 2.136 122.548 120.570 -0.263 0.000 2.534 277 I HA 0.588 4.757 4.170 -0.001 0.000 0.288 277 I C -1.499 174.455 176.117 -0.272 0.000 1.077 277 I CA -0.704 60.391 61.300 -0.341 0.000 1.051 277 I CB 2.279 39.962 38.000 -0.529 0.000 1.234 277 I HN 0.618 nan 8.210 nan 0.000 0.425 278 L N 5.874 126.959 121.223 -0.231 0.000 2.381 278 L HA 0.585 4.924 4.340 -0.001 0.000 0.268 278 L C -0.799 175.997 176.870 -0.122 0.000 0.997 278 L CA -0.599 54.151 54.840 -0.149 0.000 0.818 278 L CB 2.323 44.319 42.059 -0.105 0.000 1.310 278 L HN 0.553 nan 8.230 nan 0.000 0.416 279 Q N 2.085 121.840 119.800 -0.075 0.000 2.423 279 Q HA 0.446 4.785 4.340 -0.001 0.000 0.278 279 Q C -2.573 173.423 176.000 -0.008 0.000 1.097 279 Q CA -2.186 53.601 55.803 -0.027 0.000 0.809 279 Q CB 2.557 31.305 28.738 0.017 0.000 1.391 279 Q HN 0.283 nan 8.270 nan 0.000 0.428 280 P HA -0.171 nan 4.420 nan 0.000 0.259 280 P C 0.314 177.623 177.300 0.014 0.000 1.163 280 P CA 0.635 63.742 63.100 0.012 0.000 0.760 280 P CB 0.549 32.262 31.700 0.020 0.000 0.762 281 E N 3.805 124.011 120.200 0.009 0.000 2.136 281 E HA -0.306 4.044 4.350 -0.001 0.000 0.208 281 E C 1.388 177.999 176.600 0.018 0.000 1.035 281 E CA 1.957 58.363 56.400 0.010 0.000 0.838 281 E CB -0.461 29.244 29.700 0.007 0.000 0.748 281 E HN 0.527 nan 8.360 nan 0.000 0.459 282 E N -1.604 118.607 120.200 0.020 0.000 2.265 282 E HA -0.109 4.240 4.350 -0.001 0.000 0.196 282 E C 1.054 177.671 176.600 0.029 0.000 0.996 282 E CA 1.517 57.930 56.400 0.022 0.000 0.832 282 E CB 0.100 29.813 29.700 0.021 0.000 0.756 282 E HN 0.534 nan 8.360 nan 0.000 0.491 283 T N -3.618 110.957 114.554 0.035 0.000 3.087 283 T HA 0.405 4.755 4.350 -0.001 0.000 0.283 283 T C 0.449 175.185 174.700 0.060 0.000 0.956 283 T CA 0.006 62.134 62.100 0.046 0.000 0.894 283 T CB 0.523 69.421 68.868 0.050 0.000 1.160 283 T HN 0.092 nan 8.240 nan 0.000 0.532 284 A N 1.251 124.104 122.820 0.054 0.000 2.555 284 A HA 0.611 4.930 4.320 -0.001 0.000 0.233 284 A C 1.076 178.710 177.584 0.084 0.000 1.060 284 A CA 0.274 52.350 52.037 0.065 0.000 0.759 284 A CB -0.396 18.624 19.000 0.034 0.000 0.995 284 A HN 0.635 nan 8.150 nan 0.000 0.506 285 G N 0.214 109.091 108.800 0.129 0.000 2.510 285 G HA2 0.500 4.459 3.960 -0.001 0.000 0.280 285 G HA3 0.500 4.459 3.960 -0.001 0.000 0.280 285 G C 0.052 175.017 174.900 0.107 0.000 1.386 285 G CA -0.012 45.177 45.100 0.149 0.000 1.047 285 G HN 0.820 nan 8.290 nan 0.000 0.527 286 T N 2.125 116.748 114.554 0.116 0.000 2.907 286 T HA 0.420 4.769 4.350 -0.001 0.000 0.298 286 T C -2.180 172.556 174.700 0.059 0.000 1.017 286 T CA -0.540 61.605 62.100 0.076 0.000 1.118 286 T CB 1.362 70.275 68.868 0.075 0.000 0.948 286 T HN 0.196 nan 8.240 nan 0.000 0.531 287 P HA 0.202 nan 4.420 nan 0.000 0.272 287 P C 0.180 177.490 177.300 0.016 0.000 1.223 287 P CA -0.430 62.671 63.100 0.002 0.000 0.784 287 P CB 0.443 32.143 31.700 0.001 0.000 0.923 288 L N 1.009 122.234 121.223 0.002 0.000 2.470 288 L HA 0.305 4.644 4.340 -0.001 0.000 0.243 288 L C 0.778 177.674 176.870 0.044 0.000 1.227 288 L CA 0.163 55.008 54.840 0.008 0.000 0.824 288 L CB -0.062 41.950 42.059 -0.078 0.000 1.175 288 L HN 0.379 nan 8.230 nan 0.000 0.503 289 E N 0.785 121.005 120.200 0.034 0.000 2.287 289 E HA 0.375 4.724 4.350 -0.001 0.000 0.274 289 E C -2.446 174.181 176.600 0.045 0.000 0.896 289 E CA -1.591 54.836 56.400 0.046 0.000 0.788 289 E CB 1.079 30.798 29.700 0.032 0.000 1.244 289 E HN 0.264 nan 8.360 nan 0.000 0.408 290 P HA 0.226 nan 4.420 nan 0.000 0.269 290 P C 0.230 177.626 177.300 0.159 0.000 1.215 290 P CA -0.356 62.800 63.100 0.093 0.000 0.780 290 P CB 1.026 32.780 31.700 0.090 0.000 0.898 291 R N 0.390 120.954 120.500 0.107 0.000 2.153 291 R HA 0.045 4.384 4.340 -0.001 0.000 0.218 291 R C 0.450 176.762 176.300 0.019 0.000 1.072 291 R CA 0.832 56.991 56.100 0.098 0.000 0.990 291 R CB 0.208 30.527 30.300 0.031 0.000 0.889 291 R HN 0.494 nan 8.270 nan 0.000 0.452 292 K N 0.391 120.788 120.400 -0.005 0.000 2.535 292 K HA 0.216 4.535 4.320 -0.001 0.000 0.250 292 K C -1.566 175.025 176.600 -0.015 0.000 0.948 292 K CA -0.587 55.648 56.287 -0.086 0.000 0.796 292 K CB 2.061 34.525 32.500 -0.061 0.000 1.216 292 K HN -0.079 nan 8.250 nan 0.000 0.432 293 V N 1.638 121.552 119.914 -0.001 0.000 2.577 293 V HA 0.619 4.738 4.120 -0.001 0.000 0.303 293 V C -0.656 175.556 176.094 0.196 0.000 1.042 293 V CA -0.888 61.499 62.300 0.144 0.000 0.872 293 V CB 1.623 33.587 31.823 0.236 0.000 0.998 293 V HN 0.683 nan 8.190 nan 0.000 0.423 294 M N 4.067 123.758 119.600 0.151 0.000 2.181 294 M HA 0.654 5.133 4.480 -0.001 0.000 0.323 294 M C -0.312 176.066 176.300 0.129 0.000 1.004 294 M CA -0.147 55.232 55.300 0.132 0.000 0.941 294 M CB 1.746 34.402 32.600 0.093 0.000 1.579 294 M HN 0.884 nan 8.290 nan 0.000 0.427 295 S N 1.066 116.825 115.700 0.099 0.000 2.715 295 S HA 1.027 5.497 4.470 -0.001 0.000 0.307 295 S C 0.098 174.590 174.600 -0.179 0.000 1.119 295 S CA -0.639 57.637 58.200 0.127 0.000 0.937 295 S CB 2.335 65.814 63.200 0.466 0.000 1.150 295 S HN 1.146 nan 8.310 nan 0.000 0.521 296 G N -0.445 108.271 108.800 -0.138 0.000 2.576 296 G HA2 -0.043 3.917 3.960 -0.001 0.000 0.686 296 G HA3 -0.043 3.917 3.960 -0.001 0.000 0.686 296 G C -0.069 174.800 174.900 -0.051 0.000 1.242 296 G CA -0.483 44.456 45.100 -0.268 0.000 0.819 296 G HN 0.865 nan 8.290 nan 0.000 0.655 297 H N 0.406 119.396 119.070 -0.134 0.000 2.457 297 H HA -0.103 4.452 4.556 -0.001 0.000 0.297 297 H C 2.466 177.755 175.328 -0.064 0.000 1.092 297 H CA 2.242 58.246 56.048 -0.073 0.000 1.309 297 H CB 0.267 29.989 29.762 -0.066 0.000 1.382 297 H HN 0.615 nan 8.280 nan 0.000 0.535 298 S N -0.374 115.328 115.700 0.003 0.000 2.554 298 S HA 0.258 4.728 4.470 -0.001 0.000 0.226 298 S C 0.570 175.151 174.600 -0.032 0.000 0.980 298 S CA -0.449 57.737 58.200 -0.024 0.000 0.939 298 S CB 0.308 63.501 63.200 -0.012 0.000 0.832 298 S HN 0.093 nan 8.310 nan 0.000 0.486 299 L N 0.000 121.199 121.223 -0.039 0.000 2.949 299 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 299 L CA 0.000 54.831 54.840 -0.016 0.000 0.813 299 L CB 0.000 42.053 42.059 -0.009 0.000 0.961 299 L HN 0.000 nan 8.230 nan 0.000 0.502