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 3g2s_1_A DATA FIRST_RESID 2 DATA SEQUENCE EPAMEPETLE ARINRATNPL NKELDWASIN GFcEQLNEDF EGPPLATRLL DATA SEQUENCE AHKIQSPQEW EAIQALTVLE TcMKSCGKRF HDEVGKFRFL NELIKVVSPK DATA SEQUENCE YLGSRTSEKV KNKILELLYS WTVGLPEEVK IAEAYQMLKK QGIVKS 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.603 176.600 0.005 0.000 1.382 2 E CA 0.000 56.403 56.400 0.004 0.000 0.976 2 E CB 0.000 29.703 29.700 0.004 0.000 0.812 3 P HA 0.305 nan 4.420 nan 0.000 0.264 3 P C -0.425 176.878 177.300 0.005 0.000 1.193 3 P CA 0.089 63.193 63.100 0.006 0.000 0.763 3 P CB 0.820 32.523 31.700 0.005 0.000 0.810 4 A N 3.254 126.078 122.820 0.005 0.000 2.450 4 A HA 0.155 4.479 4.320 0.007 0.000 0.255 4 A C 1.222 178.808 177.584 0.004 0.000 1.096 4 A CA -0.226 51.814 52.037 0.005 0.000 0.778 4 A CB -0.028 18.976 19.000 0.006 0.000 1.031 4 A HN 0.662 nan 8.150 nan 0.000 0.494 5 M N 1.090 120.691 119.600 0.003 0.000 2.236 5 M HA 0.001 4.485 4.480 0.007 0.000 0.266 5 M C 1.129 177.429 176.300 0.001 0.000 1.070 5 M CA 0.825 56.126 55.300 0.001 0.000 1.137 5 M CB -0.157 32.444 32.600 0.001 0.000 1.378 5 M HN 0.852 nan 8.290 nan 0.000 0.426 6 E N 2.387 122.587 120.200 0.001 0.000 2.376 6 E HA 0.080 4.435 4.350 0.007 0.000 0.266 6 E C -2.132 174.469 176.600 0.001 0.000 1.009 6 E CA -1.712 54.689 56.400 0.001 0.000 0.902 6 E CB 0.548 30.250 29.700 0.002 0.000 0.972 6 E HN -0.011 nan 8.360 nan 0.000 0.439 7 P HA -0.040 nan 4.420 nan 0.000 0.268 7 P C -0.709 176.591 177.300 0.000 0.000 1.204 7 P CA 0.198 63.296 63.100 -0.004 0.000 0.768 7 P CB 0.497 32.190 31.700 -0.011 0.000 0.842 8 E N 1.715 121.918 120.200 0.004 0.000 2.481 8 E HA 0.040 4.394 4.350 0.007 0.000 0.263 8 E C 0.035 176.643 176.600 0.013 0.000 0.992 8 E CA -0.137 56.271 56.400 0.013 0.000 0.938 8 E CB 0.426 30.138 29.700 0.020 0.000 0.933 8 E HN 0.515 nan 8.360 nan 0.000 0.453 9 T N 1.561 116.128 114.554 0.021 0.000 2.860 9 T HA 0.095 4.449 4.350 0.007 0.000 0.299 9 T C 1.559 176.290 174.700 0.052 0.000 1.045 9 T CA -0.608 61.507 62.100 0.026 0.000 1.071 9 T CB 0.636 69.520 68.868 0.028 0.000 0.985 9 T HN 0.550 nan 8.240 nan 0.000 0.537 10 L N 0.473 121.727 121.223 0.051 0.000 2.131 10 L HA -0.099 4.245 4.340 0.007 0.000 0.210 10 L C 2.854 179.849 176.870 0.207 0.000 1.092 10 L CA 1.501 56.420 54.840 0.132 0.000 0.759 10 L CB -0.635 41.466 42.059 0.070 0.000 0.903 10 L HN 0.735 nan 8.230 nan 0.000 0.435 11 E N 0.322 120.592 120.200 0.117 0.000 2.051 11 E HA -0.178 4.177 4.350 0.007 0.000 0.192 11 E C 2.304 178.944 176.600 0.067 0.000 0.991 11 E CA 1.396 57.848 56.400 0.088 0.000 0.799 11 E CB -0.296 29.436 29.700 0.053 0.000 0.748 11 E HN 0.440 nan 8.360 nan 0.000 0.449 12 A N 0.915 123.770 122.820 0.059 0.000 1.902 12 A HA -0.199 4.126 4.320 0.007 0.000 0.217 12 A C 2.047 179.659 177.584 0.047 0.000 1.181 12 A CA 1.557 53.619 52.037 0.041 0.000 0.623 12 A CB -0.361 18.660 19.000 0.034 0.000 0.818 12 A HN 0.072 nan 8.150 nan 0.000 0.443 13 R N -1.246 119.310 120.500 0.092 0.000 2.066 13 R HA -0.078 4.266 4.340 0.007 0.000 0.232 13 R C 2.027 178.352 176.300 0.041 0.000 1.131 13 R CA 1.489 57.661 56.100 0.119 0.000 0.955 13 R CB -0.515 29.932 30.300 0.244 0.000 0.851 13 R HN 0.501 nan 8.270 nan 0.000 0.432 14 I N 1.891 122.468 120.570 0.012 0.000 2.394 14 I HA -0.213 3.962 4.170 0.007 0.000 0.251 14 I C 1.272 177.288 176.117 -0.168 0.000 1.136 14 I CA 1.413 62.559 61.300 -0.256 0.000 1.425 14 I CB -0.307 37.505 38.000 -0.314 0.000 1.079 14 I HN 0.094 nan 8.210 nan 0.000 0.425 15 N N 0.322 118.979 118.700 -0.071 0.000 2.223 15 N HA -0.188 4.557 4.740 0.007 0.000 0.185 15 N C 1.997 177.462 175.510 -0.075 0.000 1.016 15 N CA 1.008 54.023 53.050 -0.059 0.000 0.863 15 N CB -0.422 38.055 38.487 -0.017 0.000 0.983 15 N HN 0.425 nan 8.380 nan 0.000 0.429 16 R N 0.425 120.885 120.500 -0.066 0.000 2.100 16 R HA 0.160 4.504 4.340 0.007 0.000 0.220 16 R C 1.776 178.007 176.300 -0.115 0.000 1.091 16 R CA 0.845 56.906 56.100 -0.065 0.000 0.986 16 R CB -0.020 30.262 30.300 -0.030 0.000 0.888 16 R HN 0.137 nan 8.270 nan 0.000 0.444 17 A N -0.184 122.540 122.820 -0.160 0.000 2.119 17 A HA -0.065 4.259 4.320 0.007 0.000 0.217 17 A C 1.590 178.983 177.584 -0.318 0.000 1.153 17 A CA 1.537 53.433 52.037 -0.234 0.000 0.692 17 A CB -0.111 18.727 19.000 -0.270 0.000 0.799 17 A HN 0.503 nan 8.150 nan 0.000 0.458 18 T N -3.684 110.694 114.554 -0.293 0.000 3.145 18 T HA 0.158 4.512 4.350 0.007 0.000 0.281 18 T C 0.202 174.725 174.700 -0.295 0.000 1.003 18 T CA -0.431 61.460 62.100 -0.349 0.000 0.901 18 T CB -0.506 68.184 68.868 -0.297 0.000 1.112 18 T HN 0.183 nan 8.240 nan 0.000 0.535 19 N N 3.347 121.921 118.700 -0.211 0.000 2.440 19 N HA 0.109 4.854 4.740 0.007 0.000 0.265 19 N C -1.795 173.654 175.510 -0.103 0.000 1.239 19 N CA -1.440 51.539 53.050 -0.118 0.000 0.909 19 N CB 1.659 40.111 38.487 -0.059 0.000 1.066 19 N HN 0.070 nan 8.380 nan 0.000 0.474 20 P HA -0.078 nan 4.420 nan 0.000 0.223 20 P C 1.269 178.717 177.300 0.246 0.000 1.144 20 P CA 0.937 64.114 63.100 0.129 0.000 0.783 20 P CB 0.286 32.043 31.700 0.095 0.000 0.771 21 L N -1.940 119.364 121.223 0.135 0.000 2.313 21 L HA -0.004 4.340 4.340 0.007 0.000 0.214 21 L C 0.616 177.586 176.870 0.166 0.000 1.119 21 L CA 0.195 55.109 54.840 0.124 0.000 0.809 21 L CB -0.850 41.248 42.059 0.065 0.000 0.933 21 L HN -0.055 nan 8.230 nan 0.000 0.449 22 N N 1.336 120.167 118.700 0.218 0.000 2.357 22 N HA -0.073 4.672 4.740 0.007 0.000 0.257 22 N C 0.851 176.559 175.510 0.329 0.000 1.250 22 N CA 0.518 53.713 53.050 0.241 0.000 0.862 22 N CB 0.729 39.325 38.487 0.182 0.000 1.066 22 N HN 0.164 nan 8.380 nan 0.000 0.468 23 K N 1.134 121.632 120.400 0.163 0.000 2.243 23 K HA 0.071 4.395 4.320 0.007 0.000 0.201 23 K C 0.065 176.706 176.600 0.069 0.000 1.051 23 K CA 0.833 57.160 56.287 0.066 0.000 0.970 23 K CB 0.349 32.865 32.500 0.028 0.000 0.755 23 K HN 0.565 nan 8.250 nan 0.000 0.465 24 E N 0.049 120.358 120.200 0.182 0.000 2.433 24 E HA 0.218 4.572 4.350 0.007 0.000 0.278 24 E C -0.814 175.927 176.600 0.235 0.000 0.976 24 E CA -0.742 55.784 56.400 0.210 0.000 0.793 24 E CB 1.559 31.333 29.700 0.124 0.000 1.311 24 E HN -0.058 nan 8.360 nan 0.000 0.460 25 L N 1.633 122.947 121.223 0.152 0.000 2.640 25 L HA -0.076 4.269 4.340 0.007 0.000 0.280 25 L C 0.659 177.341 176.870 -0.314 0.000 1.229 25 L CA 0.439 55.136 54.840 -0.237 0.000 0.919 25 L CB -0.149 41.567 42.059 -0.571 0.000 1.168 25 L HN 0.392 nan 8.230 nan 0.000 0.496 26 D N 2.979 123.181 120.400 -0.329 0.000 2.563 26 D HA 0.040 4.684 4.640 0.007 0.000 0.222 26 D C 0.704 176.907 176.300 -0.161 0.000 1.145 26 D CA -0.196 53.702 54.000 -0.170 0.000 1.001 26 D CB 0.169 40.898 40.800 -0.119 0.000 1.049 26 D HN 0.360 nan 8.370 nan 0.000 0.515 27 W N 2.250 123.562 121.300 0.018 0.000 2.374 27 W HA -0.149 4.517 4.660 0.010 0.000 0.288 27 W C 2.343 178.870 176.519 0.014 0.000 1.218 27 W CA 0.813 58.168 57.345 0.015 0.000 1.245 27 W CB 0.021 29.494 29.460 0.022 0.000 1.126 27 W HN 0.463 nan 8.180 nan 0.000 0.545 28 A N -0.434 122.510 122.820 0.207 0.000 1.902 28 A HA -0.191 4.133 4.320 0.007 0.000 0.217 28 A C 2.024 179.665 177.584 0.096 0.000 1.181 28 A CA 2.125 54.243 52.037 0.135 0.000 0.623 28 A CB -1.050 18.007 19.000 0.095 0.000 0.818 28 A HN 0.160 nan 8.150 nan 0.000 0.443 29 S N -0.227 115.506 115.700 0.054 0.000 2.368 29 S HA -0.063 4.411 4.470 0.007 0.000 0.224 29 S C 1.815 176.442 174.600 0.045 0.000 1.029 29 S CA 1.320 59.539 58.200 0.031 0.000 0.988 29 S CB -0.464 62.723 63.200 -0.021 0.000 0.838 29 S HN 0.529 nan 8.310 nan 0.000 0.462 30 I N 2.245 122.819 120.570 0.008 0.000 2.142 30 I HA -0.219 3.955 4.170 0.007 0.000 0.240 30 I C 2.087 178.293 176.117 0.149 0.000 1.078 30 I CA 1.004 62.315 61.300 0.018 0.000 1.343 30 I CB -0.471 37.478 38.000 -0.084 0.000 1.046 30 I HN 0.238 nan 8.210 nan 0.000 0.405 31 N N 1.147 119.963 118.700 0.193 0.000 2.188 31 N HA -0.112 4.632 4.740 0.007 0.000 0.184 31 N C 1.900 177.471 175.510 0.101 0.000 1.018 31 N CA 1.565 54.711 53.050 0.160 0.000 0.858 31 N CB -0.746 37.837 38.487 0.160 0.000 0.989 31 N HN 0.431 nan 8.380 nan 0.000 0.426 32 G N 0.234 109.094 108.800 0.101 0.000 2.418 32 G HA2 -0.250 3.715 3.960 0.007 0.000 0.217 32 G HA3 -0.250 3.715 3.960 0.007 0.000 0.217 32 G C 1.416 176.359 174.900 0.072 0.000 1.158 32 G CA 0.276 45.419 45.100 0.071 0.000 0.771 32 G HN 0.317 nan 8.290 nan 0.000 0.545 33 F N 1.158 121.082 119.950 -0.042 0.000 2.134 33 F HA -0.126 4.406 4.527 0.008 0.000 0.299 33 F C 2.699 178.433 175.800 -0.111 0.000 1.097 33 F CA 1.557 59.516 58.000 -0.068 0.000 1.264 33 F CB -0.320 38.637 39.000 -0.071 0.000 1.001 33 F HN 0.197 nan 8.300 nan 0.000 0.479 34 c N 0.557 119.164 118.600 0.013 0.000 2.446 34 c HA -0.146 4.429 4.570 0.007 0.000 0.277 34 c C 2.563 176.521 174.090 -0.219 0.000 1.275 34 c CA 1.248 57.469 56.329 -0.180 0.000 1.727 34 c CB -1.259 41.200 42.510 -0.084 0.000 2.010 34 c HN 0.518 nan 8.230 nan 0.000 0.486 35 E N 0.237 120.366 120.200 -0.119 0.000 2.204 35 E HA -0.240 4.114 4.350 0.007 0.000 0.194 35 E C 2.099 178.621 176.600 -0.130 0.000 0.989 35 E CA 1.095 57.435 56.400 -0.099 0.000 0.824 35 E CB -0.112 29.561 29.700 -0.045 0.000 0.756 35 E HN 0.652 nan 8.360 nan 0.000 0.477 36 Q N 0.402 120.094 119.800 -0.181 0.000 2.378 36 Q HA -0.017 4.327 4.340 0.007 0.000 0.216 36 Q C 1.806 177.664 176.000 -0.236 0.000 0.892 36 Q CA 0.284 55.981 55.803 -0.176 0.000 0.931 36 Q CB 0.125 28.778 28.738 -0.142 0.000 1.086 36 Q HN 0.297 nan 8.270 nan 0.000 0.528 37 L N -1.402 119.603 121.223 -0.364 0.000 2.465 37 L HA 0.226 4.570 4.340 0.007 0.000 0.224 37 L C 0.590 177.335 176.870 -0.209 0.000 1.145 37 L CA 1.277 55.897 54.840 -0.367 0.000 0.834 37 L CB -0.656 41.070 42.059 -0.555 0.000 0.944 37 L HN 0.009 nan 8.230 nan 0.000 0.451 38 N N -0.147 118.452 118.700 -0.169 0.000 2.461 38 N HA -0.057 4.688 4.740 0.007 0.000 0.188 38 N C 1.340 176.808 175.510 -0.069 0.000 1.134 38 N CA 0.337 53.327 53.050 -0.101 0.000 0.878 38 N CB -0.197 38.238 38.487 -0.086 0.000 0.972 38 N HN 0.352 nan 8.380 nan 0.000 0.456 39 E N 0.543 120.697 120.200 -0.077 0.000 2.358 39 E HA -0.039 4.316 4.350 0.007 0.000 0.195 39 E C 0.095 176.683 176.600 -0.020 0.000 1.010 39 E CA 0.755 57.126 56.400 -0.048 0.000 0.856 39 E CB -0.075 29.593 29.700 -0.054 0.000 0.795 39 E HN 0.623 nan 8.360 nan 0.000 0.504 40 D N -2.445 117.945 120.400 -0.016 0.000 2.664 40 D HA 0.005 4.649 4.640 0.007 0.000 0.292 40 D C 0.410 176.746 176.300 0.060 0.000 1.214 40 D CA -0.818 53.201 54.000 0.033 0.000 0.932 40 D CB -0.071 40.747 40.800 0.030 0.000 1.420 40 D HN -0.117 nan 8.370 nan 0.000 0.471 41 F N 0.647 120.581 119.950 -0.026 0.000 2.186 41 F HA -0.071 4.461 4.527 0.008 0.000 0.299 41 F C 1.924 177.712 175.800 -0.020 0.000 1.090 41 F CA 1.274 59.261 58.000 -0.022 0.000 1.307 41 F CB 0.352 39.341 39.000 -0.019 0.000 1.019 41 F HN 0.204 nan 8.300 nan 0.000 0.489 42 E N 0.352 120.521 120.200 -0.051 0.000 2.478 42 E HA -0.026 4.329 4.350 0.007 0.000 0.198 42 E C 2.319 178.835 176.600 -0.140 0.000 1.046 42 E CA 0.733 57.065 56.400 -0.113 0.000 0.870 42 E CB -1.012 28.687 29.700 -0.002 0.000 0.818 42 E HN 0.551 nan 8.360 nan 0.000 0.527 43 G N 2.735 111.454 108.800 -0.134 0.000 2.552 43 G HA2 -0.217 3.748 3.960 0.007 0.000 0.216 43 G HA3 -0.217 3.748 3.960 0.007 0.000 0.216 43 G C -0.756 174.069 174.900 -0.125 0.000 1.240 43 G CA 0.553 45.578 45.100 -0.125 0.000 0.796 43 G HN 0.295 nan 8.290 nan 0.000 0.568 44 P HA -0.008 nan 4.420 nan 0.000 0.217 44 P C -1.327 175.927 177.300 -0.076 0.000 1.150 44 P CA 1.674 64.748 63.100 -0.042 0.000 0.832 44 P CB -0.681 30.986 31.700 -0.055 0.000 0.787 45 P HA -0.121 nan 4.420 nan 0.000 0.216 45 P C 1.663 178.936 177.300 -0.046 0.000 1.153 45 P CA 0.797 63.827 63.100 -0.118 0.000 0.848 45 P CB -0.445 31.163 31.700 -0.153 0.000 0.787 46 L N 0.163 121.362 121.223 -0.040 0.000 2.012 46 L HA -0.126 4.218 4.340 0.007 0.000 0.210 46 L C 2.292 179.207 176.870 0.075 0.000 1.073 46 L CA 2.172 57.019 54.840 0.012 0.000 0.748 46 L CB -1.651 40.406 42.059 -0.003 0.000 0.891 46 L HN -0.097 nan 8.230 nan 0.000 0.431 47 A N -1.102 121.762 122.820 0.073 0.000 1.908 47 A HA -0.268 4.056 4.320 0.007 0.000 0.218 47 A C 2.360 180.104 177.584 0.267 0.000 1.181 47 A CA 2.733 54.904 52.037 0.223 0.000 0.627 47 A CB -1.436 17.616 19.000 0.086 0.000 0.818 47 A HN 0.653 nan 8.150 nan 0.000 0.445 48 T N -2.269 112.346 114.554 0.102 0.000 2.857 48 T HA -0.102 4.252 4.350 0.007 0.000 0.266 48 T C 1.927 176.736 174.700 0.181 0.000 1.048 48 T CA 1.130 63.204 62.100 -0.043 0.000 1.139 48 T CB -0.351 68.266 68.868 -0.419 0.000 0.874 48 T HN 0.539 nan 8.240 nan 0.000 0.455 49 R N 0.785 121.376 120.500 0.152 0.000 2.081 49 R HA 0.138 4.482 4.340 0.007 0.000 0.235 49 R C 2.589 179.002 176.300 0.189 0.000 1.131 49 R CA 1.290 57.491 56.100 0.168 0.000 0.960 49 R CB -0.689 29.671 30.300 0.099 0.000 0.856 49 R HN 0.379 nan 8.270 nan 0.000 0.436 50 L N 0.606 121.939 121.223 0.183 0.000 2.046 50 L HA -0.182 4.162 4.340 0.007 0.000 0.208 50 L C 2.422 179.404 176.870 0.186 0.000 1.077 50 L CA 1.182 56.131 54.840 0.183 0.000 0.747 50 L CB -0.418 41.757 42.059 0.192 0.000 0.896 50 L HN 0.186 nan 8.230 nan 0.000 0.432 51 L N -0.444 120.908 121.223 0.215 0.000 2.046 51 L HA -0.197 4.147 4.340 0.007 0.000 0.208 51 L C 2.885 179.907 176.870 0.255 0.000 1.077 51 L CA 1.150 56.111 54.840 0.201 0.000 0.747 51 L CB -0.694 41.528 42.059 0.272 0.000 0.896 51 L HN 0.240 nan 8.230 nan 0.000 0.432 52 A N -0.978 122.064 122.820 0.369 0.000 1.908 52 A HA -0.298 4.026 4.320 0.007 0.000 0.218 52 A C 2.288 179.945 177.584 0.122 0.000 1.181 52 A CA 1.867 54.041 52.037 0.229 0.000 0.627 52 A CB -0.980 18.145 19.000 0.208 0.000 0.818 52 A HN 0.546 nan 8.150 nan 0.000 0.445 53 H N -0.222 118.890 119.070 0.070 0.000 2.321 53 H HA -0.098 4.461 4.556 0.005 0.000 0.300 53 H C 1.590 176.926 175.328 0.013 0.000 1.087 53 H CA 1.778 57.845 56.048 0.031 0.000 1.319 53 H CB 0.034 29.815 29.762 0.030 0.000 1.379 53 H HN 0.251 nan 8.280 nan 0.000 0.501 54 K N 0.789 121.120 120.400 -0.114 0.000 2.097 54 K HA -0.078 4.246 4.320 0.007 0.000 0.206 54 K C 2.410 178.915 176.600 -0.159 0.000 1.049 54 K CA 0.717 56.892 56.287 -0.186 0.000 0.933 54 K CB -0.342 32.093 32.500 -0.109 0.000 0.717 54 K HN 0.434 nan 8.250 nan 0.000 0.442 55 I N 1.295 121.818 120.570 -0.079 0.000 2.493 55 I HA -0.223 3.952 4.170 0.007 0.000 0.254 55 I C 1.811 177.881 176.117 -0.077 0.000 1.160 55 I CA 1.009 62.277 61.300 -0.054 0.000 1.445 55 I CB -0.135 37.866 38.000 0.002 0.000 1.086 55 I HN 0.166 nan 8.210 nan 0.000 0.433 56 Q N 0.033 119.767 119.800 -0.110 0.000 2.415 56 Q HA 0.055 4.399 4.340 0.007 0.000 0.206 56 Q C 0.866 176.793 176.000 -0.121 0.000 0.946 56 Q CA -0.107 55.636 55.803 -0.099 0.000 0.951 56 Q CB 0.155 28.848 28.738 -0.075 0.000 1.026 56 Q HN 0.277 nan 8.270 nan 0.000 0.510 57 S N 1.862 117.469 115.700 -0.156 0.000 2.560 57 S HA 0.056 4.530 4.470 0.007 0.000 0.284 57 S C -1.391 173.172 174.600 -0.061 0.000 1.327 57 S CA -1.299 56.822 58.200 -0.132 0.000 1.055 57 S CB 0.699 63.819 63.200 -0.133 0.000 0.868 57 S HN 0.124 nan 8.310 nan 0.000 0.506 58 P HA -0.008 nan 4.420 nan 0.000 0.236 58 P C -0.391 176.910 177.300 0.002 0.000 1.177 58 P CA 0.547 63.640 63.100 -0.011 0.000 0.773 58 P CB 0.072 31.770 31.700 -0.003 0.000 0.878 59 Q N 0.779 120.579 119.800 -0.001 0.000 2.361 59 Q HA 0.075 4.420 4.340 0.007 0.000 0.250 59 Q C 1.241 177.269 176.000 0.046 0.000 1.023 59 Q CA -0.127 55.692 55.803 0.027 0.000 0.915 59 Q CB 1.013 29.766 28.738 0.026 0.000 1.238 59 Q HN 0.260 nan 8.270 nan 0.000 0.451 60 E N 4.205 124.447 120.200 0.071 0.000 2.070 60 E HA -0.245 4.109 4.350 0.007 0.000 0.197 60 E C 1.140 177.839 176.600 0.165 0.000 1.004 60 E CA 1.350 57.804 56.400 0.091 0.000 0.805 60 E CB 0.069 29.820 29.700 0.086 0.000 0.744 60 E HN 0.862 nan 8.360 nan 0.000 0.451 61 W N 1.526 122.803 121.300 -0.037 0.000 2.402 61 W HA -0.176 4.486 4.660 0.003 0.000 0.286 61 W C 1.915 178.400 176.519 -0.056 0.000 1.221 61 W CA 1.232 58.550 57.345 -0.044 0.000 1.257 61 W CB 0.067 29.502 29.460 -0.041 0.000 1.120 61 W HN 0.229 nan 8.180 nan 0.000 0.551 62 E N 0.663 120.823 120.200 -0.066 0.000 2.051 62 E HA -0.213 4.142 4.350 0.007 0.000 0.192 62 E C 2.332 178.808 176.600 -0.208 0.000 0.991 62 E CA 1.737 58.009 56.400 -0.213 0.000 0.799 62 E CB -0.389 29.240 29.700 -0.119 0.000 0.748 62 E HN 0.178 nan 8.360 nan 0.000 0.449 63 A N 1.166 123.920 122.820 -0.111 0.000 1.898 63 A HA -0.141 4.183 4.320 0.007 0.000 0.216 63 A C 2.147 179.677 177.584 -0.090 0.000 1.181 63 A CA 1.113 53.095 52.037 -0.091 0.000 0.620 63 A CB -0.453 18.520 19.000 -0.046 0.000 0.819 63 A HN 0.327 nan 8.150 nan 0.000 0.442 64 I N 0.006 120.538 120.570 -0.063 0.000 2.226 64 I HA -0.250 3.925 4.170 0.007 0.000 0.245 64 I C 2.590 178.591 176.117 -0.193 0.000 1.100 64 I CA 1.489 62.765 61.300 -0.041 0.000 1.374 64 I CB -1.515 36.562 38.000 0.128 0.000 1.057 64 I HN 0.493 nan 8.210 nan 0.000 0.413 65 Q N 0.488 120.019 119.800 -0.448 0.000 2.050 65 Q HA -0.171 4.173 4.340 0.007 0.000 0.202 65 Q C 2.430 178.222 176.000 -0.347 0.000 0.980 65 Q CA 1.936 57.397 55.803 -0.571 0.000 0.840 65 Q CB -0.241 27.982 28.738 -0.859 0.000 0.898 65 Q HN 0.539 nan 8.270 nan 0.000 0.424 66 A N 0.880 123.538 122.820 -0.269 0.000 1.908 66 A HA -0.180 4.145 4.320 0.007 0.000 0.218 66 A C 2.058 179.601 177.584 -0.069 0.000 1.181 66 A CA 1.211 53.143 52.037 -0.175 0.000 0.627 66 A CB -0.691 18.232 19.000 -0.129 0.000 0.818 66 A HN 0.302 nan 8.150 nan 0.000 0.445 67 L N -0.854 120.346 121.223 -0.039 0.000 2.141 67 L HA -0.134 4.211 4.340 0.007 0.000 0.209 67 L C 2.690 179.593 176.870 0.055 0.000 1.094 67 L CA 1.612 56.479 54.840 0.045 0.000 0.763 67 L CB -0.677 41.402 42.059 0.033 0.000 0.908 67 L HN 0.346 nan 8.230 nan 0.000 0.437 68 T N -0.757 113.781 114.554 -0.026 0.000 2.867 68 T HA -0.123 4.231 4.350 0.007 0.000 0.268 68 T C 1.998 176.696 174.700 -0.003 0.000 1.057 68 T CA 1.078 63.168 62.100 -0.018 0.000 1.136 68 T CB -0.094 68.688 68.868 -0.144 0.000 0.874 68 T HN 0.065 nan 8.240 nan 0.000 0.466 69 V N 1.597 121.467 119.914 -0.074 0.000 2.295 69 V HA -0.112 4.013 4.120 0.007 0.000 0.246 69 V C 2.389 178.541 176.094 0.096 0.000 1.049 69 V CA 1.287 63.560 62.300 -0.044 0.000 1.024 69 V CB -0.741 30.955 31.823 -0.211 0.000 0.648 69 V HN 0.328 nan 8.190 nan 0.000 0.447 70 L N 0.546 121.867 121.223 0.162 0.000 2.012 70 L HA -0.221 4.124 4.340 0.007 0.000 0.210 70 L C 2.475 179.569 176.870 0.373 0.000 1.073 70 L CA 2.505 57.538 54.840 0.321 0.000 0.748 70 L CB -0.815 41.486 42.059 0.403 0.000 0.891 70 L HN 0.499 nan 8.230 nan 0.000 0.431 71 E N -1.411 118.993 120.200 0.340 0.000 2.058 71 E HA -0.241 4.113 4.350 0.007 0.000 0.194 71 E C 1.866 178.642 176.600 0.293 0.000 0.997 71 E CA 1.991 58.608 56.400 0.361 0.000 0.801 71 E CB -0.120 29.727 29.700 0.246 0.000 0.746 71 E HN 0.599 nan 8.360 nan 0.000 0.450 72 T N -0.110 114.588 114.554 0.239 0.000 2.777 72 T HA -0.136 4.219 4.350 0.007 0.000 0.266 72 T C 1.980 176.760 174.700 0.134 0.000 1.040 72 T CA 1.169 63.399 62.100 0.217 0.000 1.141 72 T CB -0.359 68.680 68.868 0.285 0.000 0.868 72 T HN 0.325 nan 8.240 nan 0.000 0.444 73 c N 1.360 120.002 118.600 0.071 0.000 2.435 73 c HA 0.083 4.657 4.570 0.007 0.000 0.279 73 c C 2.794 176.885 174.090 0.002 0.000 1.321 73 c CA 0.309 56.547 56.329 -0.152 0.000 1.752 73 c CB -1.003 41.160 42.510 -0.579 0.000 1.959 73 c HN 0.491 nan 8.230 nan 0.000 0.500 74 M N 0.764 120.487 119.600 0.205 0.000 2.213 74 M HA -0.110 4.375 4.480 0.007 0.000 0.263 74 M C 2.045 178.459 176.300 0.190 0.000 1.062 74 M CA 1.574 56.953 55.300 0.132 0.000 1.105 74 M CB -0.986 31.564 32.600 -0.083 0.000 1.385 74 M HN 0.455 nan 8.290 nan 0.000 0.417 75 K N -0.723 119.785 120.400 0.179 0.000 2.062 75 K HA -0.017 4.308 4.320 0.007 0.000 0.205 75 K C 2.137 178.806 176.600 0.115 0.000 1.051 75 K CA 1.349 57.729 56.287 0.154 0.000 0.941 75 K CB 0.032 32.610 32.500 0.130 0.000 0.719 75 K HN 0.151 nan 8.250 nan 0.000 0.440 76 S N -0.088 115.658 115.700 0.076 0.000 2.470 76 S HA 0.050 4.525 4.470 0.007 0.000 0.222 76 S C 0.863 175.461 174.600 -0.003 0.000 1.024 76 S CA -0.045 58.169 58.200 0.024 0.000 0.931 76 S CB 0.204 63.406 63.200 0.003 0.000 0.791 76 S HN 0.246 nan 8.310 nan 0.000 0.513 77 C N 0.968 120.273 119.300 0.009 0.000 2.345 77 C HA 0.791 5.256 4.460 0.007 0.000 0.369 77 C C 1.535 176.519 174.990 -0.011 0.000 1.273 77 C CA -0.839 58.166 59.018 -0.022 0.000 2.310 77 C CB 0.607 28.281 27.740 -0.109 0.000 2.219 77 C HN 0.540 nan 8.230 nan 0.000 0.587 78 G N 0.013 108.766 108.800 -0.079 0.000 3.247 78 G HA2 0.298 4.263 3.960 0.007 0.000 0.163 78 G HA3 0.298 4.263 3.960 0.007 0.000 0.163 78 G C 0.702 175.447 174.900 -0.258 0.000 1.206 78 G CA -0.123 44.825 45.100 -0.254 0.000 0.918 78 G HN 0.705 nan 8.290 nan 0.000 0.625 79 K N -0.256 120.025 120.400 -0.198 0.000 2.025 79 K HA 0.022 4.346 4.320 0.007 0.000 0.207 79 K C 2.629 179.190 176.600 -0.064 0.000 1.049 79 K CA 0.832 57.023 56.287 -0.159 0.000 0.933 79 K CB -0.142 32.292 32.500 -0.110 0.000 0.714 79 K HN 0.285 nan 8.250 nan 0.000 0.438 80 R N -0.411 120.067 120.500 -0.037 0.000 2.083 80 R HA -0.168 4.176 4.340 0.007 0.000 0.237 80 R C 2.312 178.590 176.300 -0.036 0.000 1.137 80 R CA 1.805 57.882 56.100 -0.038 0.000 0.951 80 R CB -0.502 29.776 30.300 -0.038 0.000 0.851 80 R HN 0.250 nan 8.270 nan 0.000 0.434 81 F N 1.044 120.932 119.950 -0.102 0.000 2.102 81 F HA -0.194 4.337 4.527 0.007 0.000 0.298 81 F C 2.234 177.984 175.800 -0.083 0.000 1.105 81 F CA 1.604 59.541 58.000 -0.105 0.000 1.239 81 F CB -0.339 38.617 39.000 -0.072 0.000 0.991 81 F HN 0.109 nan 8.300 nan 0.000 0.474 82 H N -0.909 118.023 119.070 -0.229 0.000 2.387 82 H HA -0.173 4.387 4.556 0.008 0.000 0.299 82 H C 1.538 176.654 175.328 -0.354 0.000 1.099 82 H CA 1.168 57.017 56.048 -0.332 0.000 1.315 82 H CB -0.063 29.586 29.762 -0.188 0.000 1.380 82 H HN 0.282 nan 8.280 nan 0.000 0.513 83 D N 0.234 120.551 120.400 -0.138 0.000 2.149 83 D HA -0.097 4.548 4.640 0.007 0.000 0.201 83 D C 2.125 178.289 176.300 -0.226 0.000 0.972 83 D CA 0.671 54.578 54.000 -0.156 0.000 0.835 83 D CB 0.003 40.741 40.800 -0.104 0.000 0.966 83 D HN 0.348 nan 8.370 nan 0.000 0.476 84 E N 0.252 120.263 120.200 -0.315 0.000 2.107 84 E HA -0.044 4.310 4.350 0.007 0.000 0.191 84 E C 2.340 178.676 176.600 -0.441 0.000 0.982 84 E CA 0.219 56.410 56.400 -0.348 0.000 0.809 84 E CB -0.174 29.294 29.700 -0.385 0.000 0.756 84 E HN 0.130 nan 8.360 nan 0.000 0.459 85 V N 0.483 119.985 119.914 -0.687 0.000 2.548 85 V HA -0.101 4.023 4.120 0.007 0.000 0.249 85 V C 2.013 177.954 176.094 -0.255 0.000 1.055 85 V CA 1.735 63.627 62.300 -0.680 0.000 1.065 85 V CB -0.510 30.716 31.823 -0.994 0.000 0.681 85 V HN 0.270 nan 8.190 nan 0.000 0.462 86 G N -0.252 108.372 108.800 -0.294 0.000 3.262 86 G HA2 0.062 4.026 3.960 0.007 0.000 0.228 86 G HA3 0.062 4.026 3.960 0.007 0.000 0.228 86 G C 0.488 175.242 174.900 -0.242 0.000 1.197 86 G CA -0.225 44.742 45.100 -0.222 0.000 0.819 86 G HN 0.395 nan 8.290 nan 0.000 0.531 87 K N -0.423 119.865 120.400 -0.187 0.000 2.118 87 K HA 0.403 4.727 4.320 0.007 0.000 0.254 87 K C 0.167 176.694 176.600 -0.122 0.000 0.961 87 K CA -0.962 55.205 56.287 -0.201 0.000 0.876 87 K CB 1.240 33.687 32.500 -0.089 0.000 1.077 87 K HN -0.050 nan 8.250 nan 0.000 0.440 88 F N 1.107 121.078 119.950 0.035 0.000 2.333 88 F HA -0.061 4.470 4.527 0.007 0.000 0.300 88 F C 2.341 178.154 175.800 0.021 0.000 1.083 88 F CA 0.876 58.891 58.000 0.024 0.000 1.395 88 F CB -0.381 38.624 39.000 0.010 0.000 1.056 88 F HN 0.593 nan 8.300 nan 0.000 0.529 89 R N -0.513 120.095 120.500 0.179 0.000 2.103 89 R HA -0.253 4.092 4.340 0.007 0.000 0.242 89 R C 2.201 178.593 176.300 0.153 0.000 1.142 89 R CA 1.924 58.102 56.100 0.129 0.000 0.960 89 R CB -0.559 29.796 30.300 0.091 0.000 0.858 89 R HN 0.306 nan 8.270 nan 0.000 0.439 90 F N 0.177 120.128 119.950 0.002 0.000 2.220 90 F HA 0.011 4.542 4.527 0.007 0.000 0.290 90 F C 1.747 177.572 175.800 0.041 0.000 1.080 90 F CA 0.709 58.707 58.000 -0.003 0.000 1.318 90 F CB -0.139 38.821 39.000 -0.066 0.000 1.063 90 F HN -0.087 nan 8.300 nan 0.000 0.498 91 L N 0.652 121.904 121.223 0.048 0.000 2.127 91 L HA -0.234 4.111 4.340 0.007 0.000 0.211 91 L C 1.913 178.759 176.870 -0.040 0.000 1.089 91 L CA 1.349 56.192 54.840 0.004 0.000 0.757 91 L CB -1.774 40.408 42.059 0.206 0.000 0.899 91 L HN 0.236 nan 8.230 nan 0.000 0.434 92 N N 0.169 118.876 118.700 0.012 0.000 2.205 92 N HA -0.174 4.570 4.740 0.007 0.000 0.186 92 N C 1.712 177.125 175.510 -0.163 0.000 1.015 92 N CA 0.902 53.913 53.050 -0.066 0.000 0.862 92 N CB -0.037 38.420 38.487 -0.051 0.000 0.986 92 N HN 0.350 nan 8.380 nan 0.000 0.429 93 E N 0.550 120.623 120.200 -0.211 0.000 2.152 93 E HA -0.005 4.350 4.350 0.007 0.000 0.192 93 E C 2.191 178.648 176.600 -0.237 0.000 0.983 93 E CA 0.263 56.526 56.400 -0.227 0.000 0.818 93 E CB -0.188 29.374 29.700 -0.230 0.000 0.758 93 E HN 0.409 nan 8.360 nan 0.000 0.467 94 L N 0.361 121.405 121.223 -0.300 0.000 2.056 94 L HA -0.101 4.243 4.340 0.007 0.000 0.207 94 L C 2.537 179.351 176.870 -0.094 0.000 1.078 94 L CA 0.778 55.506 54.840 -0.186 0.000 0.749 94 L CB -0.475 41.485 42.059 -0.165 0.000 0.901 94 L HN 0.070 nan 8.230 nan 0.000 0.433 95 I N 0.207 120.728 120.570 -0.082 0.000 2.151 95 I HA -0.356 3.818 4.170 0.007 0.000 0.243 95 I C 2.523 178.608 176.117 -0.054 0.000 1.080 95 I CA 1.615 62.886 61.300 -0.048 0.000 1.339 95 I CB -0.322 37.647 38.000 -0.052 0.000 1.039 95 I HN 0.218 nan 8.210 nan 0.000 0.409 96 K N 0.159 120.472 120.400 -0.144 0.000 2.147 96 K HA -0.121 4.204 4.320 0.007 0.000 0.205 96 K C 1.991 178.595 176.600 0.007 0.000 1.049 96 K CA 1.083 57.284 56.287 -0.144 0.000 0.936 96 K CB -0.138 32.192 32.500 -0.284 0.000 0.722 96 K HN 0.172 nan 8.250 nan 0.000 0.446 97 V N 0.942 120.840 119.914 -0.027 0.000 2.427 97 V HA -0.186 3.939 4.120 0.007 0.000 0.248 97 V C 2.124 178.228 176.094 0.017 0.000 1.051 97 V CA 1.828 64.125 62.300 -0.005 0.000 1.048 97 V CB -0.211 31.594 31.823 -0.030 0.000 0.666 97 V HN 0.273 nan 8.190 nan 0.000 0.456 98 V N -3.090 116.835 119.914 0.018 0.000 3.471 98 V HA 0.225 4.349 4.120 0.007 0.000 0.258 98 V C 1.135 177.252 176.094 0.037 0.000 1.192 98 V CA 0.601 62.914 62.300 0.022 0.000 1.116 98 V CB 0.250 32.081 31.823 0.013 0.000 0.792 98 V HN 0.343 nan 8.190 nan 0.000 0.459 99 S N 1.461 117.207 115.700 0.076 0.000 2.523 99 S HA 0.412 4.887 4.470 0.007 0.000 0.275 99 S C -1.277 173.365 174.600 0.071 0.000 1.281 99 S CA -0.878 57.381 58.200 0.099 0.000 1.050 99 S CB 1.304 64.641 63.200 0.228 0.000 0.937 99 S HN 0.280 nan 8.310 nan 0.000 0.492 100 P HA -0.007 nan 4.420 nan 0.000 0.222 100 P C 0.664 177.912 177.300 -0.087 0.000 1.147 100 P CA 0.997 64.082 63.100 -0.025 0.000 0.790 100 P CB 0.102 31.782 31.700 -0.033 0.000 0.780 101 K N -2.329 117.976 120.400 -0.158 0.000 2.280 101 K HA -0.113 4.211 4.320 0.007 0.000 0.202 101 K C 0.983 177.198 176.600 -0.642 0.000 1.047 101 K CA 1.260 57.283 56.287 -0.441 0.000 0.942 101 K CB -0.178 31.930 32.500 -0.652 0.000 0.739 101 K HN 0.299 nan 8.250 nan 0.000 0.457 102 Y N -1.326 118.965 120.300 -0.016 0.000 2.941 102 Y HA 0.182 4.736 4.550 0.006 0.000 0.133 102 Y C 1.441 177.333 175.900 -0.013 0.000 0.874 102 Y CA -0.579 57.513 58.100 -0.014 0.000 1.843 102 Y CB 0.343 38.793 38.460 -0.017 0.000 1.233 102 Y HN -0.276 nan 8.280 nan 0.000 0.325 103 L N -0.066 121.263 121.223 0.177 0.000 2.616 103 L HA 0.267 4.611 4.340 0.007 0.000 0.229 103 L C 2.108 179.007 176.870 0.049 0.000 1.110 103 L CA 0.557 55.447 54.840 0.082 0.000 0.884 103 L CB -0.222 41.872 42.059 0.059 0.000 1.115 103 L HN 0.554 nan 8.230 nan 0.000 0.481 104 G N 0.608 109.440 108.800 0.053 0.000 2.442 104 G HA2 -0.313 3.651 3.960 0.007 0.000 0.219 104 G HA3 -0.313 3.651 3.960 0.007 0.000 0.219 104 G C 1.787 176.695 174.900 0.013 0.000 1.141 104 G CA 1.169 46.287 45.100 0.030 0.000 0.763 104 G HN 0.475 nan 8.290 nan 0.000 0.554 105 S N 0.956 116.660 115.700 0.007 0.000 2.442 105 S HA -0.090 4.385 4.470 0.007 0.000 0.236 105 S C 1.932 176.533 174.600 0.002 0.000 1.007 105 S CA 1.312 59.511 58.200 -0.001 0.000 0.965 105 S CB -0.159 63.036 63.200 -0.009 0.000 0.773 105 S HN 0.649 nan 8.310 nan 0.000 0.504 106 R N 0.013 120.517 120.500 0.007 0.000 2.600 106 R HA 0.272 4.616 4.340 0.007 0.000 0.392 106 R C -0.669 175.635 176.300 0.008 0.000 1.032 106 R CA -0.320 55.784 56.100 0.006 0.000 1.139 106 R CB -0.333 29.971 30.300 0.007 0.000 1.400 106 R HN 0.139 nan 8.270 nan 0.000 0.566 107 T N 1.846 116.405 114.554 0.009 0.000 2.897 107 T HA 0.086 4.441 4.350 0.007 0.000 0.294 107 T C 0.201 174.906 174.700 0.008 0.000 1.004 107 T CA -0.054 62.051 62.100 0.008 0.000 1.106 107 T CB 1.632 70.504 68.868 0.008 0.000 0.949 107 T HN 0.291 nan 8.240 nan 0.000 0.520 108 S N 1.988 117.694 115.700 0.010 0.000 2.549 108 S HA 0.014 4.489 4.470 0.007 0.000 0.286 108 S C 1.261 175.868 174.600 0.011 0.000 1.314 108 S CA -0.392 57.815 58.200 0.012 0.000 1.062 108 S CB 0.422 63.634 63.200 0.020 0.000 0.865 108 S HN 0.651 nan 8.310 nan 0.000 0.498 109 E N 3.429 123.634 120.200 0.008 0.000 2.130 109 E HA -0.168 4.186 4.350 0.007 0.000 0.196 109 E C 1.843 178.449 176.600 0.010 0.000 0.998 109 E CA 1.682 58.086 56.400 0.007 0.000 0.806 109 E CB -0.131 29.571 29.700 0.003 0.000 0.738 109 E HN 0.829 nan 8.360 nan 0.000 0.459 110 K N 0.318 120.727 120.400 0.016 0.000 2.097 110 K HA -0.126 4.198 4.320 0.007 0.000 0.206 110 K C 1.836 178.450 176.600 0.024 0.000 1.049 110 K CA 1.164 57.465 56.287 0.023 0.000 0.933 110 K CB 0.039 32.559 32.500 0.034 0.000 0.717 110 K HN 0.011 nan 8.250 nan 0.000 0.442 111 V N 1.606 121.534 119.914 0.022 0.000 2.379 111 V HA -0.189 3.935 4.120 0.007 0.000 0.245 111 V C 2.120 178.220 176.094 0.010 0.000 1.044 111 V CA 1.702 64.012 62.300 0.017 0.000 1.036 111 V CB -0.332 31.498 31.823 0.013 0.000 0.664 111 V HN 0.330 nan 8.190 nan 0.000 0.453 112 K N 0.316 120.721 120.400 0.008 0.000 2.057 112 K HA -0.170 4.154 4.320 0.007 0.000 0.207 112 K C 1.929 178.533 176.600 0.007 0.000 1.049 112 K CA 1.844 58.135 56.287 0.007 0.000 0.931 112 K CB -0.366 32.138 32.500 0.006 0.000 0.714 112 K HN 0.580 nan 8.250 nan 0.000 0.440 113 N N 0.787 119.491 118.700 0.006 0.000 2.166 113 N HA -0.179 4.566 4.740 0.007 0.000 0.186 113 N C 1.823 177.333 175.510 -0.000 0.000 1.019 113 N CA 0.827 53.880 53.050 0.004 0.000 0.856 113 N CB -0.012 38.477 38.487 0.003 0.000 0.993 113 N HN 0.025 nan 8.380 nan 0.000 0.426 114 K N 1.759 122.160 120.400 0.000 0.000 2.097 114 K HA 0.008 4.332 4.320 0.007 0.000 0.205 114 K C 1.676 178.254 176.600 -0.037 0.000 1.050 114 K CA 0.895 57.175 56.287 -0.010 0.000 0.938 114 K CB -0.222 32.283 32.500 0.008 0.000 0.718 114 K HN 0.127 nan 8.250 nan 0.000 0.442 115 I N 0.431 120.989 120.570 -0.020 0.000 2.208 115 I HA -0.294 3.880 4.170 0.007 0.000 0.245 115 I C 2.048 178.147 176.117 -0.030 0.000 1.097 115 I CA 1.187 62.470 61.300 -0.029 0.000 1.363 115 I CB -0.196 37.803 38.000 -0.001 0.000 1.051 115 I HN 0.138 nan 8.210 nan 0.000 0.413 116 L N -0.117 121.116 121.223 0.017 0.000 2.093 116 L HA -0.181 4.163 4.340 0.007 0.000 0.208 116 L C 2.650 179.555 176.870 0.058 0.000 1.085 116 L CA 1.057 55.953 54.840 0.093 0.000 0.755 116 L CB -0.598 41.518 42.059 0.094 0.000 0.904 116 L HN 0.232 nan 8.230 nan 0.000 0.435 117 E N 0.354 120.543 120.200 -0.018 0.000 2.051 117 E HA -0.193 4.161 4.350 0.007 0.000 0.192 117 E C 2.347 178.839 176.600 -0.179 0.000 0.991 117 E CA 1.252 57.623 56.400 -0.049 0.000 0.799 117 E CB -0.219 29.452 29.700 -0.049 0.000 0.748 117 E HN 0.457 nan 8.360 nan 0.000 0.449 118 L N 0.298 121.323 121.223 -0.330 0.000 2.027 118 L HA -0.167 4.178 4.340 0.007 0.000 0.206 118 L C 2.657 178.829 176.870 -1.164 0.000 1.074 118 L CA 0.723 55.089 54.840 -0.789 0.000 0.745 118 L CB -0.435 41.142 42.059 -0.803 0.000 0.898 118 L HN 0.128 nan 8.230 nan 0.000 0.433 119 L N -1.409 119.433 121.223 -0.634 0.000 2.012 119 L HA -0.307 4.037 4.340 0.007 0.000 0.210 119 L C 2.649 179.307 176.870 -0.353 0.000 1.073 119 L CA 1.592 56.260 54.840 -0.287 0.000 0.748 119 L CB -0.759 41.360 42.059 0.100 0.000 0.891 119 L HN 0.222 nan 8.230 nan 0.000 0.431 120 Y N 0.987 120.973 120.300 -0.523 0.000 2.181 120 Y HA -0.327 4.227 4.550 0.007 0.000 0.288 120 Y C 2.993 178.662 175.900 -0.385 0.000 1.146 120 Y CA 1.608 59.303 58.100 -0.676 0.000 1.164 120 Y CB -0.406 37.783 38.460 -0.451 0.000 0.982 120 Y HN 0.306 nan 8.280 nan 0.000 0.515 121 S N -0.429 115.057 115.700 -0.357 0.000 2.370 121 S HA -0.237 4.238 4.470 0.007 0.000 0.226 121 S C 1.889 176.369 174.600 -0.200 0.000 1.033 121 S CA 1.436 59.458 58.200 -0.297 0.000 1.011 121 S CB -1.196 61.855 63.200 -0.248 0.000 0.852 121 S HN 0.618 nan 8.310 nan 0.000 0.457 122 W N 2.787 123.982 121.300 -0.176 0.000 2.402 122 W HA 0.043 4.707 4.660 0.006 0.000 0.286 122 W C 3.029 179.429 176.519 -0.199 0.000 1.221 122 W CA 1.346 58.598 57.345 -0.154 0.000 1.257 122 W CB -1.873 27.522 29.460 -0.109 0.000 1.120 122 W HN 0.657 nan 8.180 nan 0.000 0.551 123 T N -1.862 112.619 114.554 -0.120 0.000 2.833 123 T HA -0.139 4.215 4.350 0.007 0.000 0.269 123 T C 1.740 176.315 174.700 -0.209 0.000 1.054 123 T CA 1.805 63.788 62.100 -0.195 0.000 1.135 123 T CB -0.756 67.907 68.868 -0.341 0.000 0.869 123 T HN -0.058 nan 8.240 nan 0.000 0.466 124 V N 1.057 120.794 119.914 -0.296 0.000 2.575 124 V HA 0.278 4.403 4.120 0.007 0.000 0.242 124 V C 3.047 179.092 176.094 -0.083 0.000 1.045 124 V CA 1.216 63.389 62.300 -0.211 0.000 1.065 124 V CB -0.996 30.654 31.823 -0.288 0.000 0.717 124 V HN 0.620 nan 8.190 nan 0.000 0.467 125 G N -0.163 108.614 108.800 -0.038 0.000 2.430 125 G HA2 0.023 3.988 3.960 0.007 0.000 0.216 125 G HA3 0.023 3.988 3.960 0.007 0.000 0.216 125 G C 0.786 175.712 174.900 0.044 0.000 1.146 125 G CA 0.332 45.450 45.100 0.031 0.000 0.793 125 G HN 0.469 nan 8.290 nan 0.000 0.537 126 L N 1.259 122.507 121.223 0.041 0.000 2.625 126 L HA 0.281 4.625 4.340 0.007 0.000 0.255 126 L C -1.727 175.148 176.870 0.009 0.000 1.493 126 L CA -1.265 53.592 54.840 0.029 0.000 0.796 126 L CB 2.340 44.404 42.059 0.008 0.000 1.064 126 L HN -0.067 nan 8.230 nan 0.000 0.516 127 P HA -0.130 nan 4.420 nan 0.000 0.228 127 P C 0.690 177.990 177.300 -0.000 0.000 1.151 127 P CA 0.999 64.095 63.100 -0.005 0.000 0.770 127 P CB 0.371 32.066 31.700 -0.009 0.000 0.786 128 E N 0.177 120.376 120.200 -0.000 0.000 2.204 128 E HA -0.112 4.242 4.350 0.007 0.000 0.194 128 E C 0.774 177.365 176.600 -0.014 0.000 0.989 128 E CA 0.709 57.106 56.400 -0.005 0.000 0.824 128 E CB -0.967 28.730 29.700 -0.005 0.000 0.756 128 E HN 0.310 nan 8.360 nan 0.000 0.477 129 E N 1.798 121.986 120.200 -0.020 0.000 1.791 129 E HA -0.012 4.342 4.350 0.007 0.000 0.263 129 E C 1.208 177.790 176.600 -0.031 0.000 1.213 129 E CA 0.077 56.450 56.400 -0.044 0.000 0.991 129 E CB 0.656 30.314 29.700 -0.071 0.000 1.068 129 E HN 0.250 nan 8.360 nan 0.000 0.417 130 V N 0.993 120.888 119.914 -0.032 0.000 2.490 130 V HA -0.262 3.862 4.120 0.007 0.000 0.250 130 V C 1.733 177.826 176.094 -0.002 0.000 1.061 130 V CA 1.268 63.565 62.300 -0.004 0.000 1.064 130 V CB -0.319 31.505 31.823 0.002 0.000 0.670 130 V HN 0.292 nan 8.190 nan 0.000 0.461 131 K N 0.198 120.537 120.400 -0.101 0.000 2.167 131 K HA 0.196 4.520 4.320 0.007 0.000 0.203 131 K C 2.118 178.694 176.600 -0.041 0.000 1.052 131 K CA 1.528 57.690 56.287 -0.210 0.000 0.956 131 K CB -0.270 31.770 32.500 -0.767 0.000 0.735 131 K HN 0.489 nan 8.250 nan 0.000 0.451 132 I N 1.284 121.848 120.570 -0.009 0.000 2.226 132 I HA -0.291 3.884 4.170 0.007 0.000 0.245 132 I C 2.536 178.761 176.117 0.181 0.000 1.100 132 I CA 1.154 62.527 61.300 0.120 0.000 1.374 132 I CB -0.430 37.649 38.000 0.132 0.000 1.057 132 I HN 0.133 nan 8.210 nan 0.000 0.413 133 A N 0.555 123.454 122.820 0.132 0.000 1.902 133 A HA -0.232 4.093 4.320 0.007 0.000 0.217 133 A C 2.219 179.927 177.584 0.206 0.000 1.181 133 A CA 1.756 53.888 52.037 0.159 0.000 0.623 133 A CB -0.597 18.462 19.000 0.100 0.000 0.818 133 A HN 0.461 nan 8.150 nan 0.000 0.443 134 E N -0.309 120.009 120.200 0.197 0.000 2.077 134 E HA -0.113 4.242 4.350 0.007 0.000 0.193 134 E C 2.337 179.078 176.600 0.235 0.000 0.989 134 E CA 0.923 57.455 56.400 0.221 0.000 0.800 134 E CB -0.293 29.582 29.700 0.290 0.000 0.746 134 E HN 0.624 nan 8.360 nan 0.000 0.452 135 A N 0.868 123.875 122.820 0.312 0.000 1.898 135 A HA -0.208 4.117 4.320 0.007 0.000 0.216 135 A C 2.042 179.744 177.584 0.198 0.000 1.181 135 A CA 1.309 53.509 52.037 0.272 0.000 0.620 135 A CB -0.744 18.455 19.000 0.333 0.000 0.819 135 A HN 0.377 nan 8.150 nan 0.000 0.442 136 Y N 0.348 120.725 120.300 0.128 0.000 2.200 136 Y HA -0.225 4.329 4.550 0.007 0.000 0.290 136 Y C 2.605 178.559 175.900 0.090 0.000 1.137 136 Y CA 2.244 60.407 58.100 0.106 0.000 1.163 136 Y CB -0.349 38.180 38.460 0.114 0.000 0.988 136 Y HN 0.514 nan 8.280 nan 0.000 0.518 137 Q N -0.409 119.450 119.800 0.099 0.000 2.084 137 Q HA -0.236 4.108 4.340 0.007 0.000 0.202 137 Q C 2.366 178.340 176.000 -0.042 0.000 0.978 137 Q CA 1.910 57.727 55.803 0.025 0.000 0.844 137 Q CB -0.281 28.515 28.738 0.097 0.000 0.898 137 Q HN 0.529 nan 8.270 nan 0.000 0.426 138 M N 0.541 120.136 119.600 -0.008 0.000 2.117 138 M HA -0.151 4.333 4.480 0.007 0.000 0.262 138 M C 1.919 178.180 176.300 -0.065 0.000 1.065 138 M CA 1.451 56.736 55.300 -0.025 0.000 1.114 138 M CB -0.524 32.072 32.600 -0.005 0.000 1.361 138 M HN 0.402 nan 8.290 nan 0.000 0.408 139 L N 0.245 121.409 121.223 -0.098 0.000 2.079 139 L HA -0.258 4.087 4.340 0.007 0.000 0.210 139 L C 2.477 179.244 176.870 -0.171 0.000 1.081 139 L CA 1.069 55.834 54.840 -0.125 0.000 0.752 139 L CB -0.795 41.181 42.059 -0.137 0.000 0.896 139 L HN 0.203 nan 8.230 nan 0.000 0.433 140 K N 0.039 120.282 120.400 -0.261 0.000 2.057 140 K HA -0.118 4.207 4.320 0.007 0.000 0.206 140 K C 1.978 178.514 176.600 -0.107 0.000 1.050 140 K CA 0.954 57.115 56.287 -0.208 0.000 0.935 140 K CB -0.446 31.904 32.500 -0.250 0.000 0.715 140 K HN 0.091 nan 8.250 nan 0.000 0.439 141 K N 1.061 121.410 120.400 -0.084 0.000 2.103 141 K HA -0.137 4.187 4.320 0.007 0.000 0.207 141 K C 1.430 178.005 176.600 -0.042 0.000 1.048 141 K CA 1.253 57.512 56.287 -0.047 0.000 0.930 141 K CB 0.209 32.689 32.500 -0.032 0.000 0.716 141 K HN 0.146 nan 8.250 nan 0.000 0.444 142 Q N -0.845 118.926 119.800 -0.047 0.000 2.365 142 Q HA 0.066 4.410 4.340 0.007 0.000 0.203 142 Q C 0.773 176.750 176.000 -0.039 0.000 0.929 142 Q CA 0.706 56.487 55.803 -0.037 0.000 0.948 142 Q CB 0.544 29.265 28.738 -0.028 0.000 1.043 142 Q HN 0.550 nan 8.270 nan 0.000 0.505 143 G N 1.528 110.298 108.800 -0.049 0.000 2.147 143 G HA2 -0.217 3.748 3.960 0.007 0.000 0.244 143 G HA3 -0.217 3.748 3.960 0.007 0.000 0.244 143 G C 0.102 174.976 174.900 -0.044 0.000 1.005 143 G CA -0.206 44.867 45.100 -0.045 0.000 0.713 143 G HN 0.289 nan 8.290 nan 0.000 0.515 144 I N 1.388 121.926 120.570 -0.054 0.000 2.347 144 I HA 0.419 4.593 4.170 0.007 0.000 0.294 144 I C 1.021 177.106 176.117 -0.052 0.000 1.090 144 I CA -0.466 60.808 61.300 -0.045 0.000 1.314 144 I CB -0.109 37.867 38.000 -0.040 0.000 1.423 144 I HN 0.318 nan 8.210 nan 0.000 0.503 145 V N 3.976 123.869 119.914 -0.035 0.000 3.141 145 V HA 0.583 4.708 4.120 0.007 0.000 0.312 145 V C 0.043 176.126 176.094 -0.018 0.000 1.157 145 V CA -1.334 60.948 62.300 -0.031 0.000 1.041 145 V CB 2.185 33.988 31.823 -0.033 0.000 1.071 145 V HN 0.513 nan 8.190 nan 0.000 0.441 146 K N 1.248 121.638 120.400 -0.016 0.000 2.355 146 K HA 0.431 4.756 4.320 0.007 0.000 0.270 146 K C 0.507 177.100 176.600 -0.013 0.000 1.003 146 K CA 0.654 56.934 56.287 -0.012 0.000 0.957 146 K CB 0.788 33.279 32.500 -0.016 0.000 0.939 146 K HN 1.002 nan 8.250 nan 0.000 0.482 147 S N 0.000 115.695 115.700 -0.009 0.000 2.498 147 S HA 0.000 4.474 4.470 0.007 0.000 0.327 147 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 147 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 147 S HN 0.000 nan 8.310 nan 0.000 0.517