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 1b33_1_M DATA FIRST_RESID 1 DATA SEQUENCE MQDAITAVIN SSDVQGKYLD TAALEKLKSY FSTGELRVRA ATTIAANAAA DATA SEQUENCE IVKEAVAKSL LYSDITRPGG XMYTTRRYAA CIRDLDYYLR YATYAMLAGD DATA SEQUENCE PSILDERVLN GLKETYNSLG VPISATVQAI QAMKEVTASL VGPDAGKEMG DATA SEQUENCE VYFDYICSGL S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.264 176.300 -0.060 0.000 1.140 1 M CA 0.000 55.273 55.300 -0.046 0.000 0.988 1 M CB 0.000 32.573 32.600 -0.045 0.000 1.302 2 Q N 0.989 120.745 119.800 -0.073 0.000 2.433 2 Q HA 0.673 5.013 4.340 0.000 0.000 0.279 2 Q C -1.645 174.281 176.000 -0.124 0.000 1.105 2 Q CA -1.011 54.737 55.803 -0.092 0.000 0.815 2 Q CB 2.565 31.250 28.738 -0.088 0.000 1.403 2 Q HN 0.779 nan 8.270 nan 0.000 0.435 3 D N -0.391 119.914 120.400 -0.158 0.000 2.442 3 D HA 0.465 5.105 4.640 0.000 0.000 0.254 3 D C 0.454 176.562 176.300 -0.320 0.000 1.069 3 D CA -0.562 53.301 54.000 -0.229 0.000 1.017 3 D CB 0.630 41.298 40.800 -0.221 0.000 1.172 3 D HN 0.500 nan 8.370 nan 0.000 0.561 4 A N 0.156 122.666 122.820 -0.517 0.000 1.958 4 A HA -0.192 4.128 4.320 0.000 0.000 0.221 4 A C 2.033 179.340 177.584 -0.460 0.000 1.178 4 A CA 1.442 53.157 52.037 -0.538 0.000 0.642 4 A CB -0.927 17.576 19.000 -0.828 0.000 0.816 4 A HN 0.600 nan 8.150 nan 0.000 0.453 5 I N 0.527 120.784 120.570 -0.522 0.000 2.163 5 I HA -0.183 3.987 4.170 0.000 0.000 0.240 5 I C 2.832 178.840 176.117 -0.181 0.000 1.081 5 I CA 2.235 63.348 61.300 -0.312 0.000 1.353 5 I CB -2.123 35.746 38.000 -0.219 0.000 1.054 5 I HN 0.549 nan 8.210 nan 0.000 0.407 6 T N -0.185 114.272 114.554 -0.161 0.000 2.881 6 T HA -0.023 4.327 4.350 0.000 0.000 0.270 6 T C 1.981 176.620 174.700 -0.101 0.000 1.068 6 T CA 1.086 63.121 62.100 -0.107 0.000 1.131 6 T CB -0.474 68.339 68.868 -0.092 0.000 0.871 6 T HN 0.296 nan 8.240 nan 0.000 0.479 7 A N 0.978 123.724 122.820 -0.124 0.000 1.930 7 A HA 0.156 4.476 4.320 0.000 0.000 0.217 7 A C 2.575 180.110 177.584 -0.082 0.000 1.175 7 A CA 1.240 53.219 52.037 -0.098 0.000 0.627 7 A CB -0.868 18.067 19.000 -0.108 0.000 0.815 7 A HN 0.414 nan 8.150 nan 0.000 0.443 8 V N 0.090 119.946 119.914 -0.097 0.000 2.379 8 V HA -0.214 3.906 4.120 0.000 0.000 0.245 8 V C 2.398 178.460 176.094 -0.054 0.000 1.044 8 V CA 1.806 64.063 62.300 -0.071 0.000 1.036 8 V CB -0.612 31.162 31.823 -0.082 0.000 0.664 8 V HN 0.558 nan 8.190 nan 0.000 0.453 9 I N 0.636 121.170 120.570 -0.060 0.000 2.163 9 I HA -0.293 3.877 4.170 0.000 0.000 0.243 9 I C 2.418 178.507 176.117 -0.047 0.000 1.085 9 I CA 2.210 63.480 61.300 -0.049 0.000 1.347 9 I CB -0.498 37.473 38.000 -0.050 0.000 1.044 9 I HN 0.401 nan 8.210 nan 0.000 0.408 10 N N 0.494 119.164 118.700 -0.050 0.000 2.104 10 N HA -0.203 4.537 4.740 0.000 0.000 0.190 10 N C 1.938 177.427 175.510 -0.035 0.000 1.024 10 N CA 1.926 54.950 53.050 -0.043 0.000 0.853 10 N CB -0.020 38.441 38.487 -0.044 0.000 1.008 10 N HN 0.376 nan 8.380 nan 0.000 0.424 11 S N -1.548 114.132 115.700 -0.034 0.000 2.387 11 S HA 0.003 4.473 4.470 0.000 0.000 0.226 11 S C 2.059 176.648 174.600 -0.019 0.000 1.026 11 S CA 0.996 59.182 58.200 -0.024 0.000 0.972 11 S CB -0.415 62.772 63.200 -0.022 0.000 0.814 11 S HN 0.195 nan 8.310 nan 0.000 0.477 12 S N 2.055 117.742 115.700 -0.021 0.000 2.368 12 S HA -0.088 4.382 4.470 0.000 0.000 0.224 12 S C 1.662 176.248 174.600 -0.024 0.000 1.029 12 S CA 1.373 59.565 58.200 -0.014 0.000 0.988 12 S CB -0.619 62.574 63.200 -0.012 0.000 0.838 12 S HN 0.699 nan 8.310 nan 0.000 0.462 13 D N 1.167 121.544 120.400 -0.038 0.000 2.104 13 D HA -0.102 4.538 4.640 0.000 0.000 0.194 13 D C 1.830 178.111 176.300 -0.032 0.000 0.994 13 D CA 1.027 55.000 54.000 -0.046 0.000 0.830 13 D CB -0.355 40.415 40.800 -0.050 0.000 0.959 13 D HN 0.136 nan 8.370 nan 0.000 0.452 14 V N -0.046 119.853 119.914 -0.024 0.000 2.688 14 V HA -0.192 3.928 4.120 0.000 0.000 0.256 14 V C 1.639 177.726 176.094 -0.011 0.000 1.084 14 V CA 1.860 64.149 62.300 -0.017 0.000 1.103 14 V CB -0.351 31.463 31.823 -0.015 0.000 0.688 14 V HN 0.322 nan 8.190 nan 0.000 0.480 15 Q N -0.592 119.203 119.800 -0.008 0.000 2.356 15 Q HA 0.252 4.592 4.340 0.000 0.000 0.205 15 Q C 1.491 177.494 176.000 0.005 0.000 0.901 15 Q CA 0.529 56.333 55.803 0.001 0.000 0.938 15 Q CB 0.638 29.380 28.738 0.006 0.000 1.081 15 Q HN 0.751 nan 8.270 nan 0.000 0.517 16 G N 2.045 110.842 108.800 -0.006 0.000 2.198 16 G HA2 -0.286 3.674 3.960 0.000 0.000 0.260 16 G HA3 -0.286 3.674 3.960 0.000 0.000 0.260 16 G C -0.242 174.669 174.900 0.018 0.000 1.025 16 G CA 0.322 45.419 45.100 -0.005 0.000 0.769 16 G HN 0.163 nan 8.290 nan 0.000 0.507 17 K N -0.737 119.676 120.400 0.021 0.000 2.203 17 K HA 0.565 4.885 4.320 0.000 0.000 0.251 17 K C -0.131 176.516 176.600 0.078 0.000 0.944 17 K CA -0.949 55.387 56.287 0.082 0.000 0.829 17 K CB 1.339 33.882 32.500 0.071 0.000 1.125 17 K HN 0.102 nan 8.250 nan 0.000 0.430 18 Y N 1.019 121.320 120.300 0.003 0.000 2.296 18 Y HA 0.056 4.606 4.550 0.000 0.000 0.343 18 Y C 0.747 176.650 175.900 0.006 0.000 1.292 18 Y CA -0.241 57.862 58.100 0.005 0.000 1.490 18 Y CB 0.371 38.835 38.460 0.007 0.000 1.359 18 Y HN 0.293 nan 8.280 nan 0.000 0.599 19 L N 3.218 124.542 121.223 0.169 0.000 2.500 19 L HA 0.057 4.397 4.340 0.000 0.000 0.272 19 L C 0.094 177.021 176.870 0.095 0.000 1.149 19 L CA -0.330 54.569 54.840 0.098 0.000 0.897 19 L CB -0.393 41.712 42.059 0.078 0.000 1.178 19 L HN 0.663 nan 8.230 nan 0.000 0.473 20 D N 0.841 121.281 120.400 0.067 0.000 2.469 20 D HA 0.150 4.790 4.640 0.000 0.000 0.278 20 D C 1.025 177.349 176.300 0.039 0.000 1.231 20 D CA -0.567 53.463 54.000 0.050 0.000 1.075 20 D CB 0.247 41.071 40.800 0.040 0.000 1.121 20 D HN 0.345 nan 8.370 nan 0.000 0.571 21 T N -0.742 113.830 114.554 0.030 0.000 2.674 21 T HA -0.090 4.260 4.350 0.000 0.000 0.265 21 T C 1.945 176.661 174.700 0.026 0.000 1.039 21 T CA 2.035 64.151 62.100 0.028 0.000 1.150 21 T CB -0.749 68.132 68.868 0.022 0.000 0.864 21 T HN 0.550 nan 8.240 nan 0.000 0.427 22 A N 1.602 124.435 122.820 0.021 0.000 1.908 22 A HA 0.038 4.358 4.320 0.000 0.000 0.218 22 A C 2.652 180.245 177.584 0.014 0.000 1.181 22 A CA 2.100 54.147 52.037 0.016 0.000 0.627 22 A CB -1.218 17.790 19.000 0.013 0.000 0.818 22 A HN 0.525 nan 8.150 nan 0.000 0.445 23 A N -0.330 122.499 122.820 0.016 0.000 1.877 23 A HA -0.061 4.259 4.320 0.000 0.000 0.216 23 A C 2.188 179.780 177.584 0.013 0.000 1.186 23 A CA 1.558 53.600 52.037 0.009 0.000 0.620 23 A CB -0.670 18.339 19.000 0.015 0.000 0.822 23 A HN 0.482 nan 8.150 nan 0.000 0.443 24 L N -0.507 120.735 121.223 0.032 0.000 2.083 24 L HA -0.179 4.161 4.340 0.000 0.000 0.209 24 L C 2.505 179.403 176.870 0.047 0.000 1.083 24 L CA 1.206 56.076 54.840 0.050 0.000 0.752 24 L CB -0.561 41.534 42.059 0.060 0.000 0.899 24 L HN 0.310 nan 8.230 nan 0.000 0.433 25 E N 0.357 120.578 120.200 0.035 0.000 2.204 25 E HA -0.163 4.187 4.350 0.000 0.000 0.194 25 E C 2.065 178.678 176.600 0.022 0.000 0.989 25 E CA 0.967 57.388 56.400 0.034 0.000 0.824 25 E CB -0.110 29.606 29.700 0.027 0.000 0.756 25 E HN 0.475 nan 8.360 nan 0.000 0.477 26 K N 0.308 120.711 120.400 0.004 0.000 2.031 26 K HA 0.029 4.349 4.320 0.000 0.000 0.205 26 K C 2.356 178.925 176.600 -0.051 0.000 1.049 26 K CA 0.620 56.898 56.287 -0.015 0.000 0.939 26 K CB -0.175 32.308 32.500 -0.029 0.000 0.717 26 K HN 0.062 nan 8.250 nan 0.000 0.438 27 L N 1.333 122.510 121.223 -0.077 0.000 2.042 27 L HA -0.227 4.113 4.340 0.000 0.000 0.210 27 L C 2.273 179.011 176.870 -0.221 0.000 1.076 27 L CA 1.500 56.215 54.840 -0.208 0.000 0.749 27 L CB -0.356 41.649 42.059 -0.089 0.000 0.893 27 L HN 0.124 nan 8.230 nan 0.000 0.432 28 K N -0.784 119.638 120.400 0.036 0.000 2.097 28 K HA -0.146 4.174 4.320 0.000 0.000 0.205 28 K C 2.417 179.073 176.600 0.094 0.000 1.050 28 K CA 1.429 57.814 56.287 0.163 0.000 0.938 28 K CB -0.233 32.349 32.500 0.137 0.000 0.718 28 K HN 0.096 nan 8.250 nan 0.000 0.442 29 S N 0.157 115.881 115.700 0.040 0.000 2.382 29 S HA -0.194 4.276 4.470 0.000 0.000 0.228 29 S C 1.860 176.482 174.600 0.035 0.000 1.027 29 S CA 1.047 59.270 58.200 0.039 0.000 0.991 29 S CB -0.263 62.957 63.200 0.034 0.000 0.823 29 S HN 0.395 nan 8.310 nan 0.000 0.469 30 Y N 1.020 121.229 120.300 -0.151 0.000 2.163 30 Y HA -0.028 4.522 4.550 -0.000 0.000 0.288 30 Y C 1.688 177.530 175.900 -0.097 0.000 1.136 30 Y CA 1.635 59.626 58.100 -0.181 0.000 1.147 30 Y CB -0.699 37.562 38.460 -0.332 0.000 0.987 30 Y HN 0.286 nan 8.280 nan 0.000 0.509 31 F N 0.492 120.445 119.950 0.005 0.000 2.126 31 F HA -0.230 4.297 4.527 -0.000 0.000 0.299 31 F C 2.916 178.646 175.800 -0.116 0.000 1.096 31 F CA 1.572 59.526 58.000 -0.078 0.000 1.255 31 F CB -1.562 37.451 39.000 0.023 0.000 0.997 31 F HN 0.208 nan 8.300 nan 0.000 0.479 32 S N -1.152 114.617 115.700 0.115 0.000 2.474 32 S HA -0.122 4.348 4.470 0.000 0.000 0.235 32 S C 1.667 176.257 174.600 -0.016 0.000 0.997 32 S CA 1.285 59.514 58.200 0.047 0.000 0.949 32 S CB -1.118 62.113 63.200 0.052 0.000 0.766 32 S HN 0.498 nan 8.310 nan 0.000 0.517 33 T N -3.220 111.284 114.554 -0.082 0.000 3.023 33 T HA 0.403 4.753 4.350 0.000 0.000 0.253 33 T C 1.871 176.462 174.700 -0.182 0.000 1.038 33 T CA 0.392 62.428 62.100 -0.106 0.000 0.962 33 T CB -0.183 68.633 68.868 -0.086 0.000 1.018 33 T HN 0.340 nan 8.240 nan 0.000 0.521 34 G N 1.916 110.553 108.800 -0.271 0.000 2.505 34 G HA2 -0.298 3.662 3.960 0.000 0.000 0.220 34 G HA3 -0.298 3.662 3.960 0.000 0.000 0.220 34 G C 1.423 176.247 174.900 -0.125 0.000 1.145 34 G CA 1.237 46.164 45.100 -0.288 0.000 0.761 34 G HN 0.545 nan 8.290 nan 0.000 0.571 35 E N -0.025 120.131 120.200 -0.072 0.000 2.085 35 E HA -0.073 4.277 4.350 0.000 0.000 0.194 35 E C 2.342 178.924 176.600 -0.030 0.000 0.994 35 E CA 0.530 56.907 56.400 -0.037 0.000 0.801 35 E CB -0.413 29.273 29.700 -0.023 0.000 0.743 35 E HN 0.321 nan 8.360 nan 0.000 0.453 36 L N 0.357 121.559 121.223 -0.034 0.000 2.056 36 L HA -0.142 4.198 4.340 0.000 0.000 0.207 36 L C 2.084 178.946 176.870 -0.013 0.000 1.078 36 L CA 1.690 56.520 54.840 -0.016 0.000 0.749 36 L CB -0.351 41.701 42.059 -0.012 0.000 0.901 36 L HN 0.168 nan 8.230 nan 0.000 0.433 37 R N -0.920 119.561 120.500 -0.032 0.000 2.081 37 R HA -0.135 4.205 4.340 0.000 0.000 0.235 37 R C 2.185 178.482 176.300 -0.005 0.000 1.131 37 R CA 1.449 57.539 56.100 -0.017 0.000 0.960 37 R CB -0.463 29.813 30.300 -0.039 0.000 0.856 37 R HN 0.264 nan 8.270 nan 0.000 0.436 38 V N 0.997 120.903 119.914 -0.012 0.000 2.295 38 V HA -0.253 3.867 4.120 0.000 0.000 0.246 38 V C 2.503 178.601 176.094 0.006 0.000 1.049 38 V CA 1.700 64.001 62.300 0.002 0.000 1.024 38 V CB -0.563 31.259 31.823 -0.001 0.000 0.648 38 V HN 0.307 nan 8.190 nan 0.000 0.447 39 R N -0.102 120.400 120.500 0.003 0.000 2.073 39 R HA -0.173 4.167 4.340 0.000 0.000 0.234 39 R C 2.368 178.677 176.300 0.014 0.000 1.134 39 R CA 1.731 57.836 56.100 0.008 0.000 0.952 39 R CB -0.511 29.793 30.300 0.007 0.000 0.850 39 R HN 0.510 nan 8.270 nan 0.000 0.433 40 A N 0.607 123.437 122.820 0.017 0.000 1.933 40 A HA -0.128 4.192 4.320 0.000 0.000 0.218 40 A C 2.306 179.904 177.584 0.023 0.000 1.175 40 A CA 1.768 53.820 52.037 0.026 0.000 0.628 40 A CB -0.617 18.402 19.000 0.033 0.000 0.814 40 A HN 0.513 nan 8.150 nan 0.000 0.444 41 A N -0.962 121.868 122.820 0.017 0.000 1.902 41 A HA -0.077 4.243 4.320 0.000 0.000 0.217 41 A C 2.291 179.883 177.584 0.014 0.000 1.181 41 A CA 2.255 54.300 52.037 0.014 0.000 0.623 41 A CB -1.223 17.790 19.000 0.022 0.000 0.818 41 A HN 0.438 nan 8.150 nan 0.000 0.443 42 T N -0.343 114.221 114.554 0.016 0.000 2.788 42 T HA -0.106 4.244 4.350 0.000 0.000 0.268 42 T C 1.990 176.699 174.700 0.014 0.000 1.044 42 T CA 1.895 64.003 62.100 0.014 0.000 1.139 42 T CB -0.474 68.402 68.868 0.013 0.000 0.867 42 T HN 0.542 nan 8.240 nan 0.000 0.454 43 T N 2.043 116.608 114.554 0.018 0.000 2.737 43 T HA 0.080 4.430 4.350 0.000 0.000 0.265 43 T C 2.017 176.732 174.700 0.024 0.000 1.038 43 T CA 0.834 62.947 62.100 0.021 0.000 1.144 43 T CB -0.390 68.493 68.868 0.025 0.000 0.866 43 T HN 0.290 nan 8.240 nan 0.000 0.434 44 I N 1.518 122.105 120.570 0.029 0.000 2.163 44 I HA -0.202 3.968 4.170 0.000 0.000 0.243 44 I C 2.908 179.035 176.117 0.016 0.000 1.085 44 I CA 1.180 62.501 61.300 0.035 0.000 1.347 44 I CB -0.492 37.532 38.000 0.040 0.000 1.044 44 I HN 0.184 nan 8.210 nan 0.000 0.408 45 A N 0.651 123.473 122.820 0.003 0.000 1.940 45 A HA -0.202 4.118 4.320 0.000 0.000 0.219 45 A C 2.449 180.033 177.584 0.000 0.000 1.176 45 A CA 2.032 54.065 52.037 -0.007 0.000 0.631 45 A CB -0.829 18.168 19.000 -0.004 0.000 0.814 45 A HN 0.460 nan 8.150 nan 0.000 0.446 46 A N -0.906 121.918 122.820 0.007 0.000 2.119 46 A HA 0.012 4.332 4.320 0.000 0.000 0.216 46 A C 1.330 178.920 177.584 0.010 0.000 1.152 46 A CA 1.369 53.411 52.037 0.008 0.000 0.708 46 A CB -0.351 18.655 19.000 0.010 0.000 0.805 46 A HN 0.596 nan 8.150 nan 0.000 0.460 47 N N -1.138 117.571 118.700 0.015 0.000 2.235 47 N HA 0.378 5.118 4.740 0.000 0.000 0.231 47 N C 1.246 176.768 175.510 0.020 0.000 1.177 47 N CA 0.515 53.576 53.050 0.018 0.000 0.874 47 N CB 0.477 38.979 38.487 0.025 0.000 1.097 47 N HN 0.301 nan 8.380 nan 0.000 0.518 48 A N 1.128 123.957 122.820 0.014 0.000 1.884 48 A HA -0.208 4.112 4.320 0.000 0.000 0.219 48 A C 2.316 179.908 177.584 0.012 0.000 1.197 48 A CA 2.242 54.287 52.037 0.013 0.000 0.637 48 A CB -1.027 17.968 19.000 -0.008 0.000 0.827 48 A HN 0.345 nan 8.150 nan 0.000 0.450 49 A N -0.649 122.174 122.820 0.005 0.000 1.933 49 A HA 0.197 4.517 4.320 0.000 0.000 0.218 49 A C 2.508 180.100 177.584 0.014 0.000 1.175 49 A CA 2.112 54.152 52.037 0.005 0.000 0.628 49 A CB -0.998 18.003 19.000 0.001 0.000 0.814 49 A HN 1.159 nan 8.150 nan 0.000 0.444 50 A N 0.069 122.898 122.820 0.016 0.000 1.902 50 A HA -0.091 4.229 4.320 0.000 0.000 0.217 50 A C 2.118 179.714 177.584 0.021 0.000 1.181 50 A CA 1.524 53.573 52.037 0.019 0.000 0.623 50 A CB -0.608 18.402 19.000 0.018 0.000 0.818 50 A HN 0.493 nan 8.150 nan 0.000 0.443 51 I N -0.434 120.151 120.570 0.025 0.000 2.163 51 I HA -0.236 3.934 4.170 0.000 0.000 0.243 51 I C 2.372 178.500 176.117 0.018 0.000 1.085 51 I CA 1.341 62.656 61.300 0.026 0.000 1.347 51 I CB -0.374 37.655 38.000 0.048 0.000 1.044 51 I HN 0.162 nan 8.210 nan 0.000 0.408 52 V N 0.958 120.886 119.914 0.024 0.000 2.343 52 V HA -0.324 3.796 4.120 0.000 0.000 0.247 52 V C 2.520 178.624 176.094 0.016 0.000 1.051 52 V CA 2.030 64.341 62.300 0.019 0.000 1.036 52 V CB -0.754 31.080 31.823 0.018 0.000 0.654 52 V HN 0.429 nan 8.190 nan 0.000 0.451 53 K N 0.198 120.612 120.400 0.024 0.000 2.032 53 K HA -0.278 4.042 4.320 0.000 0.000 0.209 53 K C 2.255 178.872 176.600 0.030 0.000 1.048 53 K CA 2.210 58.517 56.287 0.034 0.000 0.927 53 K CB -0.186 32.335 32.500 0.035 0.000 0.712 53 K HN 0.564 nan 8.250 nan 0.000 0.441 54 E N -0.382 119.831 120.200 0.021 0.000 2.106 54 E HA -0.167 4.183 4.350 0.000 0.000 0.192 54 E C 1.737 178.342 176.600 0.007 0.000 0.984 54 E CA 0.896 57.307 56.400 0.018 0.000 0.806 54 E CB -0.068 29.640 29.700 0.013 0.000 0.750 54 E HN 0.450 nan 8.360 nan 0.000 0.458 55 A N 0.391 123.208 122.820 -0.006 0.000 1.855 55 A HA -0.135 4.185 4.320 0.000 0.000 0.215 55 A C 2.397 179.970 177.584 -0.018 0.000 1.191 55 A CA 1.414 53.437 52.037 -0.024 0.000 0.613 55 A CB -0.759 18.217 19.000 -0.040 0.000 0.829 55 A HN 0.208 nan 8.150 nan 0.000 0.442 56 V N 0.072 119.976 119.914 -0.016 0.000 2.287 56 V HA -0.295 3.825 4.120 0.000 0.000 0.248 56 V C 3.077 179.167 176.094 -0.006 0.000 1.053 56 V CA 2.075 64.354 62.300 -0.035 0.000 1.027 56 V CB -1.350 30.444 31.823 -0.049 0.000 0.646 56 V HN 0.631 nan 8.190 nan 0.000 0.447 57 A N -0.362 122.474 122.820 0.027 0.000 1.883 57 A HA -0.284 4.036 4.320 0.000 0.000 0.217 57 A C 2.224 179.848 177.584 0.066 0.000 1.186 57 A CA 2.356 54.431 52.037 0.065 0.000 0.624 57 A CB -0.490 18.554 19.000 0.073 0.000 0.822 57 A HN 0.472 nan 8.150 nan 0.000 0.444 58 K N -0.086 120.335 120.400 0.035 0.000 2.288 58 K HA -0.025 4.295 4.320 0.000 0.000 0.201 58 K C 1.863 178.475 176.600 0.019 0.000 1.048 58 K CA 1.370 57.673 56.287 0.027 0.000 0.956 58 K CB 0.043 32.547 32.500 0.007 0.000 0.746 58 K HN 0.662 nan 8.250 nan 0.000 0.461 59 S N -1.998 113.706 115.700 0.007 0.000 2.604 59 S HA 0.222 4.692 4.470 0.000 0.000 0.235 59 S C 1.276 175.871 174.600 -0.009 0.000 1.043 59 S CA -0.414 57.785 58.200 -0.003 0.000 0.997 59 S CB 0.333 63.521 63.200 -0.020 0.000 0.956 59 S HN 0.094 nan 8.310 nan 0.000 0.535 60 L N 0.417 121.630 121.223 -0.017 0.000 2.694 60 L HA 0.499 4.839 4.340 0.000 0.000 0.228 60 L C 0.258 177.108 176.870 -0.035 0.000 1.048 60 L CA -0.044 54.770 54.840 -0.042 0.000 0.887 60 L CB -0.030 41.968 42.059 -0.102 0.000 1.265 60 L HN 0.138 nan 8.230 nan 0.000 0.492 61 L N 0.233 121.441 121.223 -0.025 0.000 2.483 61 L HA 0.010 4.350 4.340 0.000 0.000 0.275 61 L C 0.012 176.889 176.870 0.013 0.000 1.220 61 L CA -0.129 54.655 54.840 -0.093 0.000 0.833 61 L CB -0.225 41.751 42.059 -0.138 0.000 1.102 61 L HN 0.202 nan 8.230 nan 0.000 0.490 62 Y N -0.399 119.930 120.300 0.049 0.000 3.589 62 Y HA -0.263 4.287 4.550 0.000 0.000 0.218 62 Y C 0.648 176.562 175.900 0.023 0.000 1.234 62 Y CA 0.668 58.790 58.100 0.035 0.000 1.576 62 Y CB -2.168 36.309 38.460 0.027 0.000 1.487 62 Y HN 0.747 nan 8.280 nan 0.000 0.616 63 S N -3.160 112.591 115.700 0.085 0.000 2.811 63 S HA 0.579 5.049 4.470 0.000 0.000 0.311 63 S C 0.644 175.264 174.600 0.032 0.000 1.152 63 S CA -0.468 57.766 58.200 0.058 0.000 0.864 63 S CB 1.832 65.055 63.200 0.037 0.000 1.226 63 S HN -0.064 nan 8.310 nan 0.000 0.541 64 D N 0.600 121.011 120.400 0.018 0.000 2.264 64 D HA 0.005 4.645 4.640 0.000 0.000 0.208 64 D C 1.825 178.129 176.300 0.006 0.000 0.966 64 D CA 0.688 54.691 54.000 0.005 0.000 0.864 64 D CB -0.261 40.538 40.800 -0.002 0.000 0.933 64 D HN 0.448 nan 8.370 nan 0.000 0.499 65 I N 0.967 121.540 120.570 0.006 0.000 2.226 65 I HA -0.192 3.978 4.170 0.000 0.000 0.245 65 I C 2.338 178.476 176.117 0.034 0.000 1.100 65 I CA 1.421 62.722 61.300 0.003 0.000 1.374 65 I CB -1.789 36.196 38.000 -0.026 0.000 1.057 65 I HN 0.089 nan 8.210 nan 0.000 0.413 66 T N -1.634 112.944 114.554 0.040 0.000 3.081 66 T HA 0.099 4.449 4.350 0.000 0.000 0.255 66 T C 1.210 176.012 174.700 0.169 0.000 1.113 66 T CA -0.096 62.065 62.100 0.102 0.000 1.082 66 T CB 0.069 68.970 68.868 0.056 0.000 0.939 66 T HN 0.163 nan 8.240 nan 0.000 0.506 67 R N 1.797 122.343 120.500 0.076 0.000 2.577 67 R HA 0.388 4.728 4.340 0.000 0.000 0.269 67 R C -2.726 173.445 176.300 -0.215 0.000 1.084 67 R CA -2.302 53.791 56.100 -0.013 0.000 1.163 67 R CB -0.030 30.245 30.300 -0.041 0.000 1.100 67 R HN 0.098 nan 8.270 nan 0.000 0.547 68 P HA -0.073 nan 4.420 nan 0.000 0.261 68 P C 0.307 177.355 177.300 -0.420 0.000 1.183 68 P CA 1.315 63.752 63.100 -1.104 0.000 0.761 68 P CB 0.535 31.730 31.700 -0.841 0.000 0.785 69 G N 2.004 110.653 108.800 -0.251 0.000 2.259 69 G HA2 -0.132 3.828 3.960 0.000 0.000 0.217 69 G HA3 -0.132 3.828 3.960 0.000 0.000 0.217 69 G C 0.605 175.500 174.900 -0.009 0.000 1.001 69 G CA -0.196 44.855 45.100 -0.082 0.000 0.627 69 G HN 0.858 nan 8.290 nan 0.000 0.501 73 Y N 3.325 123.639 120.300 0.023 0.000 2.336 73 Y HA 0.466 5.016 4.550 0.000 0.000 0.331 73 Y C 0.673 176.596 175.900 0.039 0.000 1.211 73 Y CA 1.519 59.640 58.100 0.035 0.000 1.346 73 Y CB 0.630 39.099 38.460 0.016 0.000 1.271 73 Y HN 0.375 nan 8.280 nan 0.000 0.538 74 T N 0.788 114.795 114.554 -0.911 0.000 0.545 74 T HA -0.180 4.170 4.350 0.000 0.000 0.773 74 T C 0.508 175.055 174.700 -0.255 0.000 0.992 74 T CA 0.133 61.862 62.100 -0.618 0.000 4.074 74 T CB -1.933 66.731 68.868 -0.340 0.000 2.302 74 T HN 1.277 nan 8.240 nan 0.000 0.398 75 T N 0.515 114.943 114.554 -0.210 0.000 2.803 75 T HA -0.185 4.165 4.350 0.000 0.000 0.269 75 T C 1.829 176.503 174.700 -0.042 0.000 1.052 75 T CA 1.526 63.554 62.100 -0.120 0.000 1.136 75 T CB -0.279 68.507 68.868 -0.137 0.000 0.864 75 T HN 0.937 nan 8.240 nan 0.000 0.467 76 R N 1.074 121.540 120.500 -0.057 0.000 2.073 76 R HA -0.010 4.330 4.340 0.000 0.000 0.234 76 R C 2.783 179.086 176.300 0.005 0.000 1.134 76 R CA 1.193 57.279 56.100 -0.023 0.000 0.952 76 R CB -0.123 30.159 30.300 -0.031 0.000 0.850 76 R HN 0.384 nan 8.270 nan 0.000 0.433 77 R N -1.089 119.410 120.500 -0.002 0.000 2.090 77 R HA -0.137 4.203 4.340 0.000 0.000 0.228 77 R C 2.178 178.502 176.300 0.039 0.000 1.110 77 R CA 1.311 57.417 56.100 0.010 0.000 0.973 77 R CB -0.418 29.881 30.300 -0.001 0.000 0.869 77 R HN 0.276 nan 8.270 nan 0.000 0.440 78 Y N 1.457 121.715 120.300 -0.069 0.000 2.097 78 Y HA -0.261 4.289 4.550 0.000 0.000 0.282 78 Y C 2.292 178.161 175.900 -0.051 0.000 1.152 78 Y CA 1.482 59.546 58.100 -0.060 0.000 1.136 78 Y CB -0.532 37.883 38.460 -0.074 0.000 0.975 78 Y HN 0.047 nan 8.280 nan 0.000 0.498 79 A N 0.254 123.226 122.820 0.254 0.000 1.940 79 A HA -0.144 4.176 4.320 0.000 0.000 0.219 79 A C 2.421 180.033 177.584 0.047 0.000 1.176 79 A CA 2.023 54.145 52.037 0.141 0.000 0.631 79 A CB -1.478 17.560 19.000 0.064 0.000 0.814 79 A HN 0.613 nan 8.150 nan 0.000 0.446 80 A N -1.172 121.666 122.820 0.030 0.000 1.898 80 A HA -0.180 4.140 4.320 0.000 0.000 0.216 80 A C 2.407 179.986 177.584 -0.008 0.000 1.181 80 A CA 1.619 53.665 52.037 0.015 0.000 0.620 80 A CB -1.391 17.623 19.000 0.023 0.000 0.819 80 A HN 0.809 nan 8.150 nan 0.000 0.442 81 C N 0.544 119.817 119.300 -0.045 0.000 2.436 81 C HA -0.091 4.369 4.460 0.000 0.000 0.277 81 C C 2.682 177.624 174.990 -0.081 0.000 1.241 81 C CA 1.060 60.028 59.018 -0.083 0.000 1.721 81 C CB -1.371 26.267 27.740 -0.170 0.000 2.043 81 C HN 0.684 nan 8.230 nan 0.000 0.472 82 I N -0.149 120.363 120.570 -0.097 0.000 2.614 82 I HA -0.087 4.083 4.170 0.000 0.000 0.258 82 I C 2.635 178.704 176.117 -0.080 0.000 1.189 82 I CA 1.623 62.883 61.300 -0.067 0.000 1.462 82 I CB -0.847 37.146 38.000 -0.011 0.000 1.092 82 I HN 0.355 nan 8.210 nan 0.000 0.442 83 R N 1.413 121.855 120.500 -0.098 0.000 2.075 83 R HA -0.166 4.174 4.340 0.000 0.000 0.232 83 R C 1.715 177.839 176.300 -0.294 0.000 1.126 83 R CA 2.148 58.120 56.100 -0.213 0.000 0.963 83 R CB -0.232 29.971 30.300 -0.161 0.000 0.858 83 R HN 0.375 nan 8.270 nan 0.000 0.435 84 D N 0.821 121.155 120.400 -0.110 0.000 2.097 84 D HA -0.158 4.482 4.640 0.000 0.000 0.195 84 D C 2.003 178.135 176.300 -0.279 0.000 0.989 84 D CA 1.102 55.039 54.000 -0.105 0.000 0.827 84 D CB -0.236 40.550 40.800 -0.024 0.000 0.966 84 D HN 0.233 nan 8.370 nan 0.000 0.456 85 L N 0.723 121.908 121.223 -0.063 0.000 2.079 85 L HA -0.184 4.156 4.340 0.000 0.000 0.210 85 L C 1.861 178.770 176.870 0.066 0.000 1.081 85 L CA 1.037 55.937 54.840 0.100 0.000 0.752 85 L CB -0.355 41.757 42.059 0.088 0.000 0.896 85 L HN -0.026 nan 8.230 nan 0.000 0.433 86 D N -0.815 119.548 120.400 -0.063 0.000 2.144 86 D HA -0.200 4.440 4.640 0.000 0.000 0.199 86 D C 2.060 178.337 176.300 -0.040 0.000 0.984 86 D CA 1.341 55.288 54.000 -0.089 0.000 0.834 86 D CB -0.183 40.490 40.800 -0.211 0.000 0.955 86 D HN 0.253 nan 8.370 nan 0.000 0.465 87 Y N 0.266 120.534 120.300 -0.053 0.000 2.114 87 Y HA -0.215 4.335 4.550 -0.000 0.000 0.284 87 Y C 2.359 178.367 175.900 0.181 0.000 1.143 87 Y CA 0.685 58.797 58.100 0.021 0.000 1.135 87 Y CB -1.066 37.344 38.460 -0.083 0.000 0.980 87 Y HN 0.036 nan 8.280 nan 0.000 0.499 88 Y N -0.809 119.731 120.300 0.400 0.000 2.114 88 Y HA -0.256 4.294 4.550 0.000 0.000 0.282 88 Y C 2.453 178.530 175.900 0.296 0.000 1.165 88 Y CA 1.000 59.303 58.100 0.338 0.000 1.148 88 Y CB -1.384 37.263 38.460 0.311 0.000 0.972 88 Y HN 0.120 nan 8.280 nan 0.000 0.504 89 L N 0.333 121.806 121.223 0.417 0.000 2.017 89 L HA -0.171 4.169 4.340 0.000 0.000 0.208 89 L C 2.590 179.488 176.870 0.046 0.000 1.073 89 L CA 1.833 56.856 54.840 0.304 0.000 0.745 89 L CB -0.696 41.503 42.059 0.233 0.000 0.894 89 L HN 0.104 nan 8.230 nan 0.000 0.432 90 R N -2.232 118.224 120.500 -0.073 0.000 2.096 90 R HA -0.212 4.128 4.340 0.000 0.000 0.235 90 R C 2.281 178.143 176.300 -0.730 0.000 1.127 90 R CA 1.770 57.612 56.100 -0.431 0.000 0.968 90 R CB -0.389 29.627 30.300 -0.474 0.000 0.861 90 R HN 0.397 nan 8.270 nan 0.000 0.440 91 Y N -0.261 119.902 120.300 -0.227 0.000 2.263 91 Y HA -0.011 4.539 4.550 0.000 0.000 0.292 91 Y C 2.317 178.171 175.900 -0.077 0.000 1.130 91 Y CA 1.217 59.266 58.100 -0.085 0.000 1.179 91 Y CB -0.317 38.213 38.460 0.115 0.000 0.998 91 Y HN 0.199 nan 8.280 nan 0.000 0.532 92 A N -0.833 122.010 122.820 0.039 0.000 1.969 92 A HA -0.161 4.159 4.320 0.000 0.000 0.218 92 A C 2.242 179.690 177.584 -0.226 0.000 1.169 92 A CA 2.135 54.081 52.037 -0.151 0.000 0.635 92 A CB -1.075 17.606 19.000 -0.531 0.000 0.810 92 A HN 0.401 nan 8.150 nan 0.000 0.445 93 T N -1.041 113.385 114.554 -0.215 0.000 2.777 93 T HA -0.108 4.242 4.350 0.000 0.000 0.266 93 T C 1.742 176.390 174.700 -0.086 0.000 1.040 93 T CA 1.519 63.517 62.100 -0.169 0.000 1.141 93 T CB -0.411 68.351 68.868 -0.177 0.000 0.868 93 T HN 0.498 nan 8.240 nan 0.000 0.444 94 Y N 1.765 121.991 120.300 -0.123 0.000 2.097 94 Y HA 0.000 4.550 4.550 -0.000 0.000 0.282 94 Y C 2.819 178.604 175.900 -0.192 0.000 1.152 94 Y CA 0.172 58.198 58.100 -0.123 0.000 1.136 94 Y CB -1.418 36.988 38.460 -0.089 0.000 0.975 94 Y HN 0.204 nan 8.280 nan 0.000 0.498 95 A N -0.066 122.688 122.820 -0.110 0.000 1.902 95 A HA -0.221 4.099 4.320 0.000 0.000 0.217 95 A C 2.416 179.486 177.584 -0.856 0.000 1.181 95 A CA 1.908 53.649 52.037 -0.494 0.000 0.623 95 A CB -0.784 17.842 19.000 -0.624 0.000 0.818 95 A HN 0.417 nan 8.150 nan 0.000 0.443 96 M N -0.612 118.558 119.600 -0.717 0.000 2.117 96 M HA -0.126 4.354 4.480 0.000 0.000 0.262 96 M C 2.022 178.249 176.300 -0.121 0.000 1.065 96 M CA 1.948 57.020 55.300 -0.380 0.000 1.114 96 M CB -0.810 31.748 32.600 -0.072 0.000 1.361 96 M HN 0.360 nan 8.290 nan 0.000 0.408 97 L N 1.231 122.410 121.223 -0.073 0.000 2.046 97 L HA -0.029 4.311 4.340 0.000 0.000 0.208 97 L C 2.503 179.434 176.870 0.101 0.000 1.077 97 L CA 2.353 57.210 54.840 0.027 0.000 0.747 97 L CB -1.256 40.831 42.059 0.047 0.000 0.896 97 L HN 0.363 nan 8.230 nan 0.000 0.432 98 A N -1.008 121.813 122.820 0.001 0.000 2.066 98 A HA 0.253 4.573 4.320 0.000 0.000 0.218 98 A C 1.729 179.284 177.584 -0.049 0.000 1.157 98 A CA 0.868 52.888 52.037 -0.028 0.000 0.670 98 A CB -1.015 17.915 19.000 -0.117 0.000 0.804 98 A HN 0.886 nan 8.150 nan 0.000 0.453 99 G N -0.960 107.826 108.800 -0.024 0.000 2.221 99 G HA2 -0.206 3.754 3.960 0.000 0.000 0.265 99 G HA3 -0.206 3.754 3.960 0.000 0.000 0.265 99 G C -0.267 174.624 174.900 -0.014 0.000 1.041 99 G CA 0.525 45.669 45.100 0.073 0.000 0.807 99 G HN 0.768 nan 8.290 nan 0.000 0.502 100 D N -0.998 119.314 120.400 -0.147 0.000 2.836 100 D HA 0.307 4.947 4.640 0.000 0.000 0.215 100 D C -2.424 173.775 176.300 -0.169 0.000 1.255 100 D CA -0.961 52.982 54.000 -0.095 0.000 0.822 100 D CB 2.081 42.800 40.800 -0.135 0.000 1.656 100 D HN -0.044 nan 8.370 nan 0.000 0.511 101 P HA 0.021 nan 4.420 nan 0.000 0.257 101 P C 1.113 178.283 177.300 -0.217 0.000 1.281 101 P CA 0.105 63.012 63.100 -0.323 0.000 0.826 101 P CB 0.218 31.325 31.700 -0.988 0.000 1.237 102 S N 0.374 116.002 115.700 -0.119 0.000 2.383 102 S HA -0.188 4.282 4.470 0.000 0.000 0.229 102 S C 1.990 176.574 174.600 -0.027 0.000 1.030 102 S CA 0.699 58.869 58.200 -0.050 0.000 1.002 102 S CB -1.633 61.538 63.200 -0.048 0.000 0.829 102 S HN 0.139 nan 8.310 nan 0.000 0.467 103 I N 1.223 121.774 120.570 -0.032 0.000 2.335 103 I HA -0.160 4.010 4.170 0.000 0.000 0.251 103 I C 2.097 178.227 176.117 0.021 0.000 1.129 103 I CA 1.232 62.543 61.300 0.019 0.000 1.402 103 I CB -0.119 37.928 38.000 0.078 0.000 1.069 103 I HN 0.331 nan 8.210 nan 0.000 0.424 104 L N 0.044 121.283 121.223 0.025 0.000 2.044 104 L HA -0.195 4.145 4.340 0.000 0.000 0.205 104 L C 2.190 179.094 176.870 0.057 0.000 1.075 104 L CA 1.223 56.097 54.840 0.057 0.000 0.747 104 L CB -0.925 41.237 42.059 0.172 0.000 0.903 104 L HN 0.232 nan 8.230 nan 0.000 0.435 105 D N 0.250 120.713 120.400 0.105 0.000 2.117 105 D HA -0.169 4.471 4.640 0.000 0.000 0.197 105 D C 2.062 178.365 176.300 0.005 0.000 0.987 105 D CA 1.300 55.351 54.000 0.084 0.000 0.829 105 D CB 0.019 40.885 40.800 0.110 0.000 0.961 105 D HN 0.452 nan 8.370 nan 0.000 0.460 106 E N 0.068 120.261 120.200 -0.012 0.000 2.158 106 E HA 0.015 4.365 4.350 0.000 0.000 0.191 106 E C 1.703 178.262 176.600 -0.068 0.000 0.982 106 E CA 0.507 56.888 56.400 -0.033 0.000 0.823 106 E CB 0.261 29.948 29.700 -0.022 0.000 0.766 106 E HN 0.159 nan 8.360 nan 0.000 0.468 107 R N -0.350 120.080 120.500 -0.116 0.000 2.476 107 R HA 0.175 4.515 4.340 0.000 0.000 0.276 107 R C 1.217 177.281 176.300 -0.394 0.000 0.941 107 R CA 0.028 55.997 56.100 -0.217 0.000 1.088 107 R CB 1.160 31.353 30.300 -0.178 0.000 1.216 107 R HN -0.022 nan 8.270 nan 0.000 0.533 108 V N -0.057 119.676 119.914 -0.301 0.000 3.134 108 V HA 0.029 4.149 4.120 0.000 0.000 0.222 108 V C 1.617 177.629 176.094 -0.137 0.000 1.247 108 V CA 0.259 62.393 62.300 -0.276 0.000 1.281 108 V CB 0.041 31.734 31.823 -0.216 0.000 1.169 108 V HN 0.069 nan 8.190 nan 0.000 0.512 109 L N 1.159 122.335 121.223 -0.077 0.000 2.456 109 L HA 0.014 4.354 4.340 0.000 0.000 0.224 109 L C 0.324 177.142 176.870 -0.086 0.000 1.148 109 L CA 0.329 55.128 54.840 -0.068 0.000 0.825 109 L CB -0.853 41.188 42.059 -0.029 0.000 0.937 109 L HN 0.406 nan 8.230 nan 0.000 0.450 110 N N 2.024 120.672 118.700 -0.087 0.000 2.253 110 N HA 0.044 4.784 4.740 0.000 0.000 0.291 110 N C 1.291 176.749 175.510 -0.086 0.000 1.309 110 N CA 0.995 53.998 53.050 -0.078 0.000 1.097 110 N CB -0.687 37.752 38.487 -0.080 0.000 1.499 110 N HN 0.343 nan 8.380 nan 0.000 0.484 111 G N 0.341 109.095 108.800 -0.077 0.000 2.212 111 G HA2 -0.350 3.610 3.960 0.000 0.000 0.267 111 G HA3 -0.350 3.610 3.960 0.000 0.000 0.267 111 G C 0.905 175.737 174.900 -0.113 0.000 1.002 111 G CA 0.534 45.589 45.100 -0.075 0.000 0.729 111 G HN 0.526 nan 8.290 nan 0.000 0.517 112 L N 0.580 121.703 121.223 -0.167 0.000 2.042 112 L HA 0.079 4.419 4.340 0.000 0.000 0.210 112 L C 2.662 179.325 176.870 -0.346 0.000 1.076 112 L CA 3.142 57.797 54.840 -0.309 0.000 0.749 112 L CB -0.513 41.347 42.059 -0.331 0.000 0.893 112 L HN 0.422 nan 8.230 nan 0.000 0.432 113 K N -0.667 119.620 120.400 -0.188 0.000 2.044 113 K HA -0.269 4.051 4.320 0.000 0.000 0.210 113 K C 1.890 178.486 176.600 -0.007 0.000 1.049 113 K CA 2.162 58.405 56.287 -0.074 0.000 0.927 113 K CB -0.035 32.440 32.500 -0.041 0.000 0.713 113 K HN 0.358 nan 8.250 nan 0.000 0.443 114 E N -0.441 119.744 120.200 -0.026 0.000 2.112 114 E HA -0.066 4.284 4.350 0.000 0.000 0.190 114 E C 1.915 178.534 176.600 0.032 0.000 0.979 114 E CA 1.490 57.895 56.400 0.008 0.000 0.814 114 E CB -0.197 29.499 29.700 -0.006 0.000 0.762 114 E HN 0.304 nan 8.360 nan 0.000 0.460 115 T N 0.590 115.144 114.554 0.000 0.000 2.720 115 T HA -0.167 4.183 4.350 0.000 0.000 0.268 115 T C 1.274 176.081 174.700 0.177 0.000 1.037 115 T CA 1.173 63.299 62.100 0.043 0.000 1.144 115 T CB -0.376 68.483 68.868 -0.015 0.000 0.864 115 T HN 0.124 nan 8.240 nan 0.000 0.444 116 Y N 2.094 122.410 120.300 0.026 0.000 2.114 116 Y HA -0.101 4.449 4.550 -0.000 0.000 0.284 116 Y C 2.361 178.274 175.900 0.023 0.000 1.143 116 Y CA 0.404 58.523 58.100 0.031 0.000 1.135 116 Y CB -1.290 37.194 38.460 0.040 0.000 0.980 116 Y HN 0.348 nan 8.280 nan 0.000 0.499 117 N N -0.356 118.464 118.700 0.201 0.000 2.094 117 N HA -0.219 4.521 4.740 0.000 0.000 0.191 117 N C 2.082 177.639 175.510 0.077 0.000 1.023 117 N CA 1.775 54.889 53.050 0.106 0.000 0.857 117 N CB -0.279 38.253 38.487 0.074 0.000 1.013 117 N HN 0.325 nan 8.380 nan 0.000 0.426 118 S N 1.101 116.847 115.700 0.078 0.000 2.368 118 S HA -0.071 4.399 4.470 0.000 0.000 0.225 118 S C 1.811 176.445 174.600 0.057 0.000 1.030 118 S CA 0.810 59.044 58.200 0.057 0.000 0.999 118 S CB -0.527 62.702 63.200 0.050 0.000 0.844 118 S HN 0.257 nan 8.310 nan 0.000 0.459 119 L N 0.867 122.136 121.223 0.078 0.000 2.478 119 L HA 0.259 4.599 4.340 0.000 0.000 0.223 119 L C 1.980 178.874 176.870 0.039 0.000 1.140 119 L CA 0.504 55.381 54.840 0.062 0.000 0.842 119 L CB -0.721 41.387 42.059 0.083 0.000 0.953 119 L HN 0.687 nan 8.230 nan 0.000 0.452 120 G N -0.005 108.818 108.800 0.038 0.000 2.141 120 G HA2 -0.233 3.728 3.960 0.000 0.000 0.231 120 G HA3 -0.233 3.728 3.960 0.000 0.000 0.231 120 G C 0.178 175.065 174.900 -0.021 0.000 0.984 120 G CA -0.063 45.045 45.100 0.014 0.000 0.660 120 G HN 0.077 nan 8.290 nan 0.000 0.525 121 V N 3.140 123.020 119.914 -0.056 0.000 2.446 121 V HA 0.322 4.442 4.120 0.000 0.000 0.276 121 V C -0.936 175.055 176.094 -0.171 0.000 1.030 121 V CA -0.869 61.310 62.300 -0.202 0.000 1.033 121 V CB 0.882 32.389 31.823 -0.525 0.000 0.993 121 V HN 0.325 nan 8.190 nan 0.000 0.477 122 P HA 0.132 nan 4.420 nan 0.000 0.266 122 P C 0.849 178.110 177.300 -0.064 0.000 1.215 122 P CA -0.053 63.005 63.100 -0.069 0.000 0.763 122 P CB 1.080 32.748 31.700 -0.053 0.000 0.806 123 I N 2.870 123.441 120.570 0.002 0.000 2.233 123 I HA -0.195 3.975 4.170 0.000 0.000 0.243 123 I C 2.494 178.625 176.117 0.023 0.000 1.093 123 I CA 1.767 63.099 61.300 0.052 0.000 1.380 123 I CB -1.731 36.321 38.000 0.087 0.000 1.067 123 I HN 0.362 nan 8.210 nan 0.000 0.413 124 S N 1.987 117.691 115.700 0.007 0.000 2.370 124 S HA -0.178 4.292 4.470 0.000 0.000 0.226 124 S C 2.277 176.871 174.600 -0.010 0.000 1.033 124 S CA 1.238 59.437 58.200 -0.002 0.000 1.011 124 S CB -0.811 62.386 63.200 -0.005 0.000 0.852 124 S HN 0.414 nan 8.310 nan 0.000 0.457 125 A N 1.809 124.618 122.820 -0.018 0.000 1.902 125 A HA -0.026 4.294 4.320 0.000 0.000 0.217 125 A C 2.449 180.019 177.584 -0.023 0.000 1.181 125 A CA 2.036 54.057 52.037 -0.026 0.000 0.623 125 A CB -1.661 17.316 19.000 -0.039 0.000 0.818 125 A HN 0.559 nan 8.150 nan 0.000 0.443 126 T N -0.315 114.229 114.554 -0.017 0.000 2.746 126 T HA -0.126 4.224 4.350 0.000 0.000 0.267 126 T C 1.867 176.576 174.700 0.014 0.000 1.039 126 T CA 1.592 63.705 62.100 0.022 0.000 1.142 126 T CB -0.431 68.479 68.868 0.070 0.000 0.866 126 T HN 0.145 nan 8.240 nan 0.000 0.444 127 V N 1.451 121.364 119.914 -0.002 0.000 2.343 127 V HA -0.223 3.897 4.120 0.000 0.000 0.247 127 V C 2.644 178.719 176.094 -0.031 0.000 1.051 127 V CA 1.680 63.966 62.300 -0.025 0.000 1.036 127 V CB -0.651 31.161 31.823 -0.018 0.000 0.654 127 V HN 0.519 nan 8.190 nan 0.000 0.451 128 Q N -0.452 119.333 119.800 -0.025 0.000 2.096 128 Q HA -0.211 4.129 4.340 0.000 0.000 0.204 128 Q C 2.419 178.395 176.000 -0.040 0.000 0.982 128 Q CA 1.857 57.642 55.803 -0.030 0.000 0.850 128 Q CB -0.398 28.326 28.738 -0.023 0.000 0.901 128 Q HN 0.695 nan 8.270 nan 0.000 0.422 129 A N 0.810 123.612 122.820 -0.030 0.000 1.877 129 A HA -0.178 4.142 4.320 0.000 0.000 0.216 129 A C 2.016 179.568 177.584 -0.054 0.000 1.186 129 A CA 1.195 53.214 52.037 -0.030 0.000 0.620 129 A CB -0.629 18.370 19.000 -0.002 0.000 0.822 129 A HN 0.315 nan 8.150 nan 0.000 0.443 130 I N -0.585 119.955 120.570 -0.051 0.000 2.226 130 I HA -0.267 3.903 4.170 0.000 0.000 0.245 130 I C 2.704 178.685 176.117 -0.227 0.000 1.100 130 I CA 1.114 62.349 61.300 -0.109 0.000 1.374 130 I CB -0.332 37.620 38.000 -0.080 0.000 1.057 130 I HN 0.321 nan 8.210 nan 0.000 0.413 131 Q N 0.622 120.339 119.800 -0.138 0.000 2.084 131 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 131 Q C 2.478 178.382 176.000 -0.159 0.000 0.978 131 Q CA 1.894 57.619 55.803 -0.131 0.000 0.844 131 Q CB -0.479 28.218 28.738 -0.067 0.000 0.898 131 Q HN 0.576 nan 8.270 nan 0.000 0.426 132 A N 0.578 123.321 122.820 -0.129 0.000 1.902 132 A HA -0.151 4.169 4.320 0.000 0.000 0.217 132 A C 2.188 179.672 177.584 -0.167 0.000 1.181 132 A CA 1.409 53.380 52.037 -0.110 0.000 0.623 132 A CB -0.504 18.455 19.000 -0.069 0.000 0.818 132 A HN 0.298 nan 8.150 nan 0.000 0.443 133 M N -0.872 118.579 119.600 -0.248 0.000 2.149 133 M HA -0.191 4.289 4.480 0.000 0.000 0.261 133 M C 2.297 178.269 176.300 -0.546 0.000 1.064 133 M CA 2.054 57.146 55.300 -0.346 0.000 1.102 133 M CB -0.342 32.021 32.600 -0.396 0.000 1.369 133 M HN 0.534 nan 8.290 nan 0.000 0.408 134 K N 0.310 120.264 120.400 -0.743 0.000 2.032 134 K HA -0.197 4.123 4.320 0.000 0.000 0.209 134 K C 1.739 178.248 176.600 -0.152 0.000 1.048 134 K CA 1.440 57.402 56.287 -0.542 0.000 0.927 134 K CB 0.100 32.425 32.500 -0.291 0.000 0.712 134 K HN 0.190 nan 8.250 nan 0.000 0.441 135 E N 0.398 120.523 120.200 -0.125 0.000 2.072 135 E HA -0.136 4.214 4.350 0.000 0.000 0.191 135 E C 2.175 178.756 176.600 -0.031 0.000 0.985 135 E CA 1.057 57.426 56.400 -0.051 0.000 0.801 135 E CB -0.374 29.299 29.700 -0.045 0.000 0.750 135 E HN 0.166 nan 8.360 nan 0.000 0.452 136 V N 1.460 121.343 119.914 -0.052 0.000 2.295 136 V HA -0.236 3.884 4.120 0.000 0.000 0.246 136 V C 2.382 178.483 176.094 0.012 0.000 1.049 136 V CA 2.166 64.454 62.300 -0.020 0.000 1.024 136 V CB -1.003 30.804 31.823 -0.026 0.000 0.648 136 V HN 0.270 nan 8.190 nan 0.000 0.447 137 T N 0.609 115.177 114.554 0.024 0.000 2.684 137 T HA -0.211 4.139 4.350 0.000 0.000 0.267 137 T C 2.096 176.857 174.700 0.101 0.000 1.036 137 T CA 1.792 63.957 62.100 0.108 0.000 1.148 137 T CB -0.536 68.492 68.868 0.268 0.000 0.863 137 T HN 0.577 nan 8.240 nan 0.000 0.436 138 A N 1.457 124.332 122.820 0.091 0.000 1.908 138 A HA -0.146 4.174 4.320 0.000 0.000 0.218 138 A C 2.604 180.219 177.584 0.051 0.000 1.181 138 A CA 2.147 54.230 52.037 0.077 0.000 0.627 138 A CB -0.934 18.104 19.000 0.064 0.000 0.818 138 A HN 0.468 nan 8.150 nan 0.000 0.445 139 S N -0.702 115.020 115.700 0.036 0.000 2.382 139 S HA -0.133 4.337 4.470 0.000 0.000 0.228 139 S C 1.844 176.463 174.600 0.031 0.000 1.027 139 S CA 1.475 59.692 58.200 0.028 0.000 0.991 139 S CB -0.387 62.825 63.200 0.019 0.000 0.823 139 S HN 0.525 nan 8.310 nan 0.000 0.469 140 L N 2.230 123.475 121.223 0.037 0.000 2.034 140 L HA 0.043 4.383 4.340 0.000 0.000 0.203 140 L C 2.238 179.132 176.870 0.040 0.000 1.074 140 L CA 1.556 56.418 54.840 0.037 0.000 0.748 140 L CB -0.626 41.458 42.059 0.042 0.000 0.905 140 L HN 0.275 nan 8.230 nan 0.000 0.439 141 V N -1.883 118.062 119.914 0.052 0.000 3.306 141 V HA 0.480 4.600 4.120 0.000 0.000 0.264 141 V C 1.073 177.193 176.094 0.043 0.000 1.149 141 V CA 0.300 62.630 62.300 0.049 0.000 1.143 141 V CB -1.515 30.346 31.823 0.063 0.000 0.767 141 V HN 0.763 nan 8.190 nan 0.000 0.476 142 G N -0.317 108.508 108.800 0.042 0.000 2.661 142 G HA2 -0.088 3.872 3.960 0.000 0.000 0.685 142 G HA3 -0.088 3.872 3.960 0.000 0.000 0.685 142 G C -1.725 173.199 174.900 0.040 0.000 1.298 142 G CA -0.324 44.797 45.100 0.035 0.000 0.855 142 G HN 0.262 nan 8.290 nan 0.000 0.560 143 P HA -0.038 nan 4.420 nan 0.000 0.212 143 P C 1.379 178.701 177.300 0.037 0.000 1.178 143 P CA 1.808 64.927 63.100 0.033 0.000 0.915 143 P CB 0.041 31.756 31.700 0.025 0.000 0.788 144 D N -0.770 119.650 120.400 0.033 0.000 2.092 144 D HA -0.149 4.491 4.640 0.000 0.000 0.193 144 D C 2.011 178.337 176.300 0.044 0.000 0.994 144 D CA 1.833 55.853 54.000 0.033 0.000 0.828 144 D CB -0.992 39.823 40.800 0.026 0.000 0.963 144 D HN 0.059 nan 8.370 nan 0.000 0.450 145 A N 0.561 123.409 122.820 0.047 0.000 1.969 145 A HA 0.035 4.355 4.320 0.000 0.000 0.218 145 A C 2.340 179.973 177.584 0.081 0.000 1.169 145 A CA 1.929 54.001 52.037 0.059 0.000 0.635 145 A CB -0.907 18.124 19.000 0.051 0.000 0.810 145 A HN 0.305 nan 8.150 nan 0.000 0.445 146 G N -0.471 108.377 108.800 0.080 0.000 2.402 146 G HA2 -0.205 3.755 3.960 0.000 0.000 0.216 146 G HA3 -0.205 3.755 3.960 0.000 0.000 0.216 146 G C 1.689 176.654 174.900 0.108 0.000 1.162 146 G CA 1.035 46.198 45.100 0.105 0.000 0.777 146 G HN 0.505 nan 8.290 nan 0.000 0.539 147 K N -0.040 120.404 120.400 0.074 0.000 2.002 147 K HA -0.103 4.217 4.320 0.000 0.000 0.209 147 K C 2.446 179.076 176.600 0.051 0.000 1.048 147 K CA 1.448 57.769 56.287 0.056 0.000 0.930 147 K CB -0.096 32.426 32.500 0.036 0.000 0.714 147 K HN 0.235 nan 8.250 nan 0.000 0.438 148 E N 0.513 120.749 120.200 0.061 0.000 2.085 148 E HA -0.162 4.188 4.350 0.000 0.000 0.194 148 E C 1.862 178.531 176.600 0.115 0.000 0.994 148 E CA 1.371 57.817 56.400 0.077 0.000 0.801 148 E CB 0.036 29.803 29.700 0.112 0.000 0.743 148 E HN 0.133 nan 8.360 nan 0.000 0.453 149 M N -0.610 119.067 119.600 0.128 0.000 2.175 149 M HA 0.019 4.499 4.480 0.000 0.000 0.264 149 M C 2.268 178.626 176.300 0.097 0.000 1.063 149 M CA 1.490 56.843 55.300 0.089 0.000 1.119 149 M CB -1.250 31.421 32.600 0.117 0.000 1.377 149 M HN 0.302 nan 8.290 nan 0.000 0.415 150 G N -0.416 108.507 108.800 0.205 0.000 2.450 150 G HA2 -0.105 3.855 3.960 0.000 0.000 0.220 150 G HA3 -0.105 3.855 3.960 0.000 0.000 0.220 150 G C 1.647 176.596 174.900 0.080 0.000 1.130 150 G CA 0.781 46.027 45.100 0.243 0.000 0.760 150 G HN 0.346 nan 8.290 nan 0.000 0.557 151 V N -0.105 119.742 119.914 -0.112 0.000 2.343 151 V HA -0.200 3.920 4.120 0.000 0.000 0.247 151 V C 2.400 178.260 176.094 -0.390 0.000 1.051 151 V CA 1.625 63.724 62.300 -0.335 0.000 1.036 151 V CB -0.637 30.786 31.823 -0.666 0.000 0.654 151 V HN 0.480 nan 8.190 nan 0.000 0.451 152 Y N -1.891 118.411 120.300 0.003 0.000 2.337 152 Y HA 0.033 4.583 4.550 0.000 0.000 0.293 152 Y C 2.130 178.051 175.900 0.035 0.000 1.123 152 Y CA 0.590 58.673 58.100 -0.028 0.000 1.201 152 Y CB -0.658 37.708 38.460 -0.157 0.000 1.011 152 Y HN 0.149 nan 8.280 nan 0.000 0.545 153 F N 0.678 120.729 119.950 0.168 0.000 2.084 153 F HA -0.174 4.353 4.527 -0.000 0.000 0.296 153 F C 2.028 177.861 175.800 0.055 0.000 1.111 153 F CA 1.324 59.385 58.000 0.102 0.000 1.224 153 F CB -0.755 38.287 39.000 0.069 0.000 0.991 153 F HN 0.012 nan 8.300 nan 0.000 0.471 154 D N -1.312 119.232 120.400 0.240 0.000 2.178 154 D HA -0.228 4.412 4.640 0.000 0.000 0.201 154 D C 2.074 178.429 176.300 0.091 0.000 0.980 154 D CA 1.065 55.135 54.000 0.116 0.000 0.842 154 D CB -0.658 40.183 40.800 0.069 0.000 0.948 154 D HN 0.286 nan 8.370 nan 0.000 0.472 155 Y N 1.172 121.476 120.300 0.007 0.000 2.145 155 Y HA -0.169 4.381 4.550 0.000 0.000 0.286 155 Y C 2.256 178.165 175.900 0.016 0.000 1.145 155 Y CA 1.289 59.393 58.100 0.007 0.000 1.148 155 Y CB -0.242 38.239 38.460 0.036 0.000 0.981 155 Y HN -0.090 nan 8.280 nan 0.000 0.507 156 I N -1.335 119.350 120.570 0.191 0.000 2.179 156 I HA -0.399 3.771 4.170 0.000 0.000 0.242 156 I C 2.477 178.555 176.117 -0.064 0.000 1.088 156 I CA 1.283 62.615 61.300 0.054 0.000 1.357 156 I CB -0.670 37.342 38.000 0.020 0.000 1.051 156 I HN 0.311 nan 8.210 nan 0.000 0.409 157 C N 0.076 119.351 119.300 -0.042 0.000 2.413 157 C HA -0.157 4.303 4.460 0.000 0.000 0.276 157 C C 3.204 178.147 174.990 -0.078 0.000 1.248 157 C CA 1.308 60.289 59.018 -0.061 0.000 1.742 157 C CB -1.006 26.717 27.740 -0.028 0.000 2.017 157 C HN 0.500 nan 8.230 nan 0.000 0.481 158 S N 0.662 116.297 115.700 -0.109 0.000 2.370 158 S HA -0.102 4.368 4.470 0.000 0.000 0.226 158 S C 2.051 176.553 174.600 -0.163 0.000 1.033 158 S CA 1.601 59.714 58.200 -0.146 0.000 1.011 158 S CB -0.734 62.336 63.200 -0.216 0.000 0.852 158 S HN 0.775 nan 8.310 nan 0.000 0.457 159 G N 0.707 109.383 108.800 -0.205 0.000 2.498 159 G HA2 -0.060 3.900 3.960 0.000 0.000 0.219 159 G HA3 -0.060 3.900 3.960 0.000 0.000 0.219 159 G C 1.219 176.059 174.900 -0.100 0.000 1.119 159 G CA 0.362 45.363 45.100 -0.166 0.000 0.766 159 G HN 0.433 nan 8.290 nan 0.000 0.552 160 L N 0.262 121.438 121.223 -0.078 0.000 2.354 160 L HA 0.163 4.503 4.340 0.000 0.000 0.212 160 L C 1.513 178.373 176.870 -0.017 0.000 1.091 160 L CA -0.100 54.719 54.840 -0.034 0.000 0.828 160 L CB -0.022 42.037 42.059 -0.001 0.000 0.973 160 L HN 0.080 nan 8.230 nan 0.000 0.461 161 S N 0.000 115.679 115.700 -0.035 0.000 2.498 161 S HA 0.000 4.470 4.470 0.000 0.000 0.327 161 S CA 0.000 58.184 58.200 -0.027 0.000 1.107 161 S CB 0.000 63.179 63.200 -0.035 0.000 0.593 161 S HN 0.000 nan 8.310 nan 0.000 0.517