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 1c46_1_A DATA FIRST_RESID 0 DATA SEQUENCE GKVFERcELA RTLKRLGMDG YRGISLANWM cLAKWESGYN TRATNYNAGD DATA SEQUENCE RSTDYGIFQI NSRYWcNDGK TPGAVNAcHL ScSALLQDNI ADAVAcAKRV DATA SEQUENCE VRDPQGIRAW VAWRNRcQNR DVRQYVQGcG V 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 0 G C 0.000 174.905 174.900 0.009 0.000 0.946 0 G CA 0.000 45.113 45.100 0.022 0.000 0.502 1 K N -0.994 119.408 120.400 0.002 0.000 2.280 1 K HA 0.828 5.150 4.320 0.003 0.000 0.234 1 K C -1.120 175.492 176.600 0.020 0.000 1.028 1 K CA -0.796 55.474 56.287 -0.030 0.000 0.882 1 K CB 2.331 34.758 32.500 -0.122 0.000 1.194 1 K HN 0.351 nan 8.250 nan 0.000 0.458 2 V N 1.741 121.660 119.914 0.008 0.000 2.483 2 V HA 0.367 4.489 4.120 0.003 0.000 0.295 2 V C -0.673 175.470 176.094 0.082 0.000 1.035 2 V CA -0.754 61.605 62.300 0.098 0.000 0.896 2 V CB 0.750 32.619 31.823 0.075 0.000 0.986 2 V HN 0.599 nan 8.190 nan 0.000 0.447 3 F N 1.964 121.938 119.950 0.040 0.000 2.371 3 F HA 0.380 4.909 4.527 0.003 0.000 0.329 3 F C 1.018 176.773 175.800 -0.075 0.000 1.107 3 F CA -0.171 57.804 58.000 -0.042 0.000 1.137 3 F CB 0.948 39.877 39.000 -0.119 0.000 1.214 3 F HN 0.479 nan 8.300 nan 0.000 0.536 4 E N 1.882 122.108 120.200 0.043 0.000 2.242 4 E HA 0.221 4.573 4.350 0.003 0.000 0.275 4 E C 0.726 177.235 176.600 -0.152 0.000 1.002 4 E CA -0.675 55.710 56.400 -0.025 0.000 0.841 4 E CB 1.686 31.373 29.700 -0.021 0.000 1.109 4 E HN 0.590 nan 8.360 nan 0.000 0.394 5 R N 1.472 121.830 120.500 -0.236 0.000 2.168 5 R HA -0.258 4.084 4.340 0.003 0.000 0.242 5 R C 1.705 177.918 176.300 -0.146 0.000 1.123 5 R CA 2.558 58.480 56.100 -0.297 0.000 0.928 5 R CB -0.443 29.815 30.300 -0.070 0.000 0.873 5 R HN 0.658 nan 8.270 nan 0.000 0.434 6 c N 0.245 118.813 118.600 -0.052 0.000 2.456 6 c HA 0.024 4.596 4.570 0.003 0.000 0.279 6 c C 2.396 176.489 174.090 0.004 0.000 1.427 6 c CA 0.157 56.477 56.329 -0.014 0.000 1.778 6 c CB -0.817 41.694 42.510 0.001 0.000 1.842 6 c HN 0.620 nan 8.230 nan 0.000 0.531 7 E N 0.799 121.007 120.200 0.014 0.000 2.077 7 E HA -0.219 4.133 4.350 0.003 0.000 0.193 7 E C 2.038 178.752 176.600 0.189 0.000 0.989 7 E CA 1.040 57.485 56.400 0.076 0.000 0.800 7 E CB -0.098 29.631 29.700 0.047 0.000 0.746 7 E HN 0.585 nan 8.360 nan 0.000 0.452 8 L N 0.403 121.712 121.223 0.142 0.000 2.131 8 L HA 0.035 4.377 4.340 0.003 0.000 0.206 8 L C 2.210 179.034 176.870 -0.077 0.000 1.087 8 L CA 1.743 56.559 54.840 -0.041 0.000 0.767 8 L CB -0.349 41.513 42.059 -0.329 0.000 0.917 8 L HN 0.095 nan 8.230 nan 0.000 0.441 9 A N -0.410 122.387 122.820 -0.040 0.000 1.933 9 A HA -0.213 4.109 4.320 0.003 0.000 0.218 9 A C 2.463 180.052 177.584 0.010 0.000 1.175 9 A CA 1.725 53.761 52.037 -0.001 0.000 0.628 9 A CB -0.539 18.475 19.000 0.024 0.000 0.814 9 A HN 0.465 nan 8.150 nan 0.000 0.444 10 R N -1.075 119.437 120.500 0.019 0.000 2.075 10 R HA -0.081 4.261 4.340 0.003 0.000 0.232 10 R C 2.293 178.605 176.300 0.021 0.000 1.126 10 R CA 1.833 57.948 56.100 0.024 0.000 0.963 10 R CB -0.523 29.796 30.300 0.031 0.000 0.858 10 R HN 0.564 nan 8.270 nan 0.000 0.435 11 T N 1.501 116.074 114.554 0.032 0.000 2.737 11 T HA -0.085 4.267 4.350 0.003 0.000 0.265 11 T C 1.852 176.526 174.700 -0.043 0.000 1.038 11 T CA 0.991 63.105 62.100 0.024 0.000 1.144 11 T CB -0.123 68.794 68.868 0.083 0.000 0.866 11 T HN 0.130 nan 8.240 nan 0.000 0.434 12 L N 0.478 121.654 121.223 -0.078 0.000 2.056 12 L HA -0.076 4.266 4.340 0.003 0.000 0.207 12 L C 2.667 179.490 176.870 -0.077 0.000 1.078 12 L CA 1.195 55.968 54.840 -0.112 0.000 0.749 12 L CB -0.465 41.531 42.059 -0.106 0.000 0.901 12 L HN 0.187 nan 8.230 nan 0.000 0.433 13 K N 0.743 121.130 120.400 -0.022 0.000 2.026 13 K HA -0.214 4.108 4.320 0.003 0.000 0.208 13 K C 2.267 178.862 176.600 -0.007 0.000 1.048 13 K CA 1.428 57.718 56.287 0.005 0.000 0.929 13 K CB -0.234 32.279 32.500 0.022 0.000 0.713 13 K HN -0.006 nan 8.250 nan 0.000 0.439 14 R N 0.141 120.635 120.500 -0.011 0.000 2.117 14 R HA -0.101 4.240 4.340 0.003 0.000 0.243 14 R C 1.517 177.801 176.300 -0.028 0.000 1.143 14 R CA 1.716 57.810 56.100 -0.010 0.000 0.968 14 R CB -0.271 30.027 30.300 -0.003 0.000 0.863 14 R HN 0.269 nan 8.270 nan 0.000 0.444 15 L N 0.009 121.197 121.223 -0.058 0.000 2.627 15 L HA 0.202 4.544 4.340 0.003 0.000 0.232 15 L C 0.841 177.642 176.870 -0.115 0.000 1.150 15 L CA 0.377 55.161 54.840 -0.093 0.000 0.917 15 L CB 0.399 42.379 42.059 -0.132 0.000 1.104 15 L HN 0.499 nan 8.230 nan 0.000 0.445 16 G N -0.052 108.710 108.800 -0.062 0.000 2.225 16 G HA2 -0.283 3.679 3.960 0.003 0.000 0.264 16 G HA3 -0.283 3.679 3.960 0.003 0.000 0.264 16 G C 0.766 175.651 174.900 -0.025 0.000 1.060 16 G CA 0.153 45.242 45.100 -0.018 0.000 0.833 16 G HN 0.177 nan 8.290 nan 0.000 0.498 17 M N -0.158 119.391 119.600 -0.085 0.000 2.514 17 M HA 0.117 4.599 4.480 0.003 0.000 0.258 17 M C 0.762 177.223 176.300 0.267 0.000 1.119 17 M CA 0.227 55.466 55.300 -0.102 0.000 1.111 17 M CB -0.258 32.035 32.600 -0.512 0.000 1.390 17 M HN 0.181 nan 8.290 nan 0.000 0.475 18 D N 1.313 121.825 120.400 0.187 0.000 2.348 18 D HA 0.298 4.940 4.640 0.003 0.000 0.259 18 D C 1.088 177.501 176.300 0.188 0.000 1.296 18 D CA 0.819 54.939 54.000 0.200 0.000 0.931 18 D CB 0.155 41.028 40.800 0.123 0.000 1.067 18 D HN 0.586 nan 8.370 nan 0.000 0.503 19 G N 3.569 112.489 108.800 0.201 0.000 2.141 19 G HA2 -0.319 3.643 3.960 0.003 0.000 0.242 19 G HA3 -0.319 3.643 3.960 0.003 0.000 0.242 19 G C 0.208 175.199 174.900 0.151 0.000 0.982 19 G CA -0.077 45.099 45.100 0.125 0.000 0.662 19 G HN 0.561 nan 8.290 nan 0.000 0.527 20 Y N 2.090 122.487 120.300 0.161 0.000 2.496 20 Y HA 0.437 4.989 4.550 0.004 0.000 0.334 20 Y C 1.531 177.495 175.900 0.107 0.000 1.080 20 Y CA 0.133 58.322 58.100 0.149 0.000 1.355 20 Y CB 0.378 38.969 38.460 0.218 0.000 1.193 20 Y HN 0.307 nan 8.280 nan 0.000 0.523 21 R N 4.101 124.374 120.500 -0.379 0.000 3.741 21 R HA -0.237 4.105 4.340 0.003 0.000 0.292 21 R C 1.121 177.343 176.300 -0.130 0.000 1.176 21 R CA 1.060 57.004 56.100 -0.261 0.000 0.794 21 R CB -1.963 28.220 30.300 -0.195 0.000 1.213 21 R HN 1.396 nan 8.270 nan 0.000 0.494 22 G N -0.677 108.071 108.800 -0.087 0.000 2.253 22 G HA2 -0.325 3.637 3.960 0.003 0.000 0.251 22 G HA3 -0.325 3.637 3.960 0.003 0.000 0.251 22 G C 0.359 175.201 174.900 -0.096 0.000 0.998 22 G CA 0.182 45.238 45.100 -0.073 0.000 0.621 22 G HN 0.295 nan 8.290 nan 0.000 0.524 23 I N 2.845 123.313 120.570 -0.169 0.000 2.618 23 I HA 0.347 4.519 4.170 0.003 0.000 0.284 23 I C 1.273 177.263 176.117 -0.212 0.000 1.146 23 I CA 0.271 61.343 61.300 -0.380 0.000 1.425 23 I CB 0.336 37.736 38.000 -0.999 0.000 1.383 23 I HN 0.474 nan 8.210 nan 0.000 0.562 24 S N 5.541 121.147 115.700 -0.157 0.000 2.601 24 S HA 0.235 4.707 4.470 0.003 0.000 0.271 24 S C 0.988 175.637 174.600 0.080 0.000 1.305 24 S CA -0.791 57.412 58.200 0.004 0.000 1.022 24 S CB 1.843 65.061 63.200 0.029 0.000 0.940 24 S HN 0.571 nan 8.310 nan 0.000 0.525 25 L N 2.120 123.463 121.223 0.201 0.000 2.089 25 L HA -0.121 4.221 4.340 0.003 0.000 0.213 25 L C 2.574 179.586 176.870 0.236 0.000 1.079 25 L CA 2.510 57.514 54.840 0.275 0.000 0.758 25 L CB -1.358 40.808 42.059 0.178 0.000 0.891 25 L HN 0.971 nan 8.230 nan 0.000 0.433 26 A N -1.086 121.838 122.820 0.174 0.000 1.972 26 A HA -0.186 4.136 4.320 0.003 0.000 0.219 26 A C 2.074 179.751 177.584 0.155 0.000 1.169 26 A CA 1.774 53.929 52.037 0.196 0.000 0.635 26 A CB -0.610 18.511 19.000 0.202 0.000 0.810 26 A HN 0.587 nan 8.150 nan 0.000 0.446 27 N N -1.436 117.319 118.700 0.092 0.000 2.376 27 N HA -0.075 4.667 4.740 0.003 0.000 0.177 27 N C 1.446 176.982 175.510 0.044 0.000 1.024 27 N CA 0.726 53.829 53.050 0.089 0.000 0.893 27 N CB -0.363 38.139 38.487 0.025 0.000 0.980 27 N HN 0.765 nan 8.380 nan 0.000 0.439 28 W N 0.772 122.067 121.300 -0.008 0.000 2.409 28 W HA 0.030 4.691 4.660 0.001 0.000 0.299 28 W C 2.123 178.670 176.519 0.047 0.000 1.203 28 W CA 0.125 57.437 57.345 -0.055 0.000 1.298 28 W CB -0.008 29.403 29.460 -0.081 0.000 1.127 28 W HN -0.012 nan 8.180 nan 0.000 0.528 29 M N -0.882 118.879 119.600 0.269 0.000 2.175 29 M HA -0.173 4.309 4.480 0.003 0.000 0.264 29 M C 2.167 178.424 176.300 -0.072 0.000 1.063 29 M CA 1.105 56.497 55.300 0.153 0.000 1.119 29 M CB -1.851 30.849 32.600 0.166 0.000 1.377 29 M HN 0.194 nan 8.290 nan 0.000 0.415 30 c N 0.673 119.085 118.600 -0.314 0.000 2.446 30 c HA -0.117 4.455 4.570 0.003 0.000 0.277 30 c C 2.779 176.855 174.090 -0.023 0.000 1.275 30 c CA 0.603 56.562 56.329 -0.617 0.000 1.727 30 c CB -1.205 41.036 42.510 -0.448 0.000 2.010 30 c HN 0.516 nan 8.230 nan 0.000 0.486 31 L N 2.522 123.822 121.223 0.128 0.000 1.970 31 L HA 0.044 4.386 4.340 0.003 0.000 0.212 31 L C 2.571 179.505 176.870 0.107 0.000 1.071 31 L CA 2.806 57.742 54.840 0.160 0.000 0.751 31 L CB -1.132 40.969 42.059 0.070 0.000 0.889 31 L HN 0.318 nan 8.230 nan 0.000 0.432 32 A N -1.360 121.552 122.820 0.154 0.000 2.225 32 A HA -0.199 4.123 4.320 0.003 0.000 0.215 32 A C 2.291 179.822 177.584 -0.088 0.000 1.164 32 A CA 1.797 53.854 52.037 0.033 0.000 0.710 32 A CB -0.576 18.437 19.000 0.022 0.000 0.780 32 A HN 0.602 nan 8.150 nan 0.000 0.473 33 K N -1.587 118.727 120.400 -0.144 0.000 2.161 33 K HA 0.008 4.330 4.320 0.003 0.000 0.205 33 K C 1.173 177.507 176.600 -0.442 0.000 1.035 33 K CA 0.481 56.436 56.287 -0.553 0.000 0.970 33 K CB -0.254 31.969 32.500 -0.461 0.000 0.866 33 K HN 0.439 nan 8.250 nan 0.000 0.461 34 W N 1.993 123.213 121.300 -0.134 0.000 2.982 34 W HA 0.021 4.682 4.660 0.002 0.000 0.239 34 W C 1.224 177.720 176.519 -0.037 0.000 1.303 34 W CA 0.148 57.453 57.345 -0.065 0.000 1.448 34 W CB 0.450 29.892 29.460 -0.029 0.000 1.133 34 W HN 0.259 nan 8.180 nan 0.000 0.698 35 E N -1.691 118.550 120.200 0.069 0.000 2.421 35 E HA 0.032 4.384 4.350 0.003 0.000 0.209 35 E C 1.621 178.218 176.600 -0.005 0.000 0.871 35 E CA 1.074 57.517 56.400 0.072 0.000 1.064 35 E CB 0.433 30.168 29.700 0.058 0.000 1.075 35 E HN 0.279 nan 8.360 nan 0.000 0.513 36 S N -1.933 113.701 115.700 -0.111 0.000 2.648 36 S HA 0.245 4.717 4.470 0.003 0.000 0.270 36 S C 1.294 175.767 174.600 -0.212 0.000 1.034 36 S CA 0.405 58.531 58.200 -0.123 0.000 1.376 36 S CB 0.775 63.918 63.200 -0.096 0.000 1.227 36 S HN 0.199 nan 8.310 nan 0.000 0.676 37 G N 1.493 110.046 108.800 -0.411 0.000 2.221 37 G HA2 -0.334 3.628 3.960 0.003 0.000 0.265 37 G HA3 -0.334 3.628 3.960 0.003 0.000 0.265 37 G C 0.348 174.975 174.900 -0.454 0.000 1.041 37 G CA 0.280 45.040 45.100 -0.567 0.000 0.807 37 G HN 1.151 nan 8.290 nan 0.000 0.502 38 Y N -3.257 116.989 120.300 -0.090 0.000 4.798 38 Y HA -0.274 4.278 4.550 0.003 0.000 0.237 38 Y C 1.205 177.106 175.900 0.001 0.000 1.017 38 Y CA 0.492 58.553 58.100 -0.066 0.000 2.010 38 Y CB -1.760 36.715 38.460 0.025 0.000 1.582 38 Y HN 0.594 nan 8.280 nan 0.000 0.621 39 N N 1.903 120.632 118.700 0.048 0.000 2.401 39 N HA 0.082 4.824 4.740 0.003 0.000 0.255 39 N C 1.043 176.579 175.510 0.042 0.000 1.110 39 N CA 0.772 53.853 53.050 0.053 0.000 0.949 39 N CB 1.136 39.626 38.487 0.005 0.000 1.110 39 N HN 0.301 nan 8.380 nan 0.000 0.490 40 T N 1.569 116.177 114.554 0.090 0.000 2.881 40 T HA -0.206 4.146 4.350 0.003 0.000 0.270 40 T C 1.471 176.208 174.700 0.061 0.000 1.068 40 T CA 1.127 63.267 62.100 0.067 0.000 1.131 40 T CB -0.098 68.846 68.868 0.127 0.000 0.871 40 T HN 0.684 nan 8.240 nan 0.000 0.479 41 R N 1.726 122.262 120.500 0.061 0.000 2.310 41 R HA 0.560 4.902 4.340 0.003 0.000 0.202 41 R C 0.863 177.199 176.300 0.059 0.000 0.933 41 R CA 0.158 56.297 56.100 0.065 0.000 1.054 41 R CB -0.475 29.855 30.300 0.050 0.000 0.985 41 R HN 0.357 nan 8.270 nan 0.000 0.489 42 A N 0.780 123.625 122.820 0.042 0.000 2.561 42 A HA 0.224 4.546 4.320 0.003 0.000 0.234 42 A C -0.031 177.569 177.584 0.027 0.000 1.055 42 A CA 0.824 52.876 52.037 0.025 0.000 0.756 42 A CB 0.376 19.381 19.000 0.008 0.000 0.986 42 A HN 0.411 nan 8.150 nan 0.000 0.505 43 T N 0.783 115.330 114.554 -0.012 0.000 2.923 43 T HA 0.549 4.901 4.350 0.003 0.000 0.311 43 T C -1.171 173.493 174.700 -0.059 0.000 1.183 43 T CA -0.694 61.351 62.100 -0.092 0.000 1.020 43 T CB 0.944 69.733 68.868 -0.132 0.000 1.165 43 T HN 0.985 nan 8.240 nan 0.000 0.482 44 N N 2.539 121.192 118.700 -0.079 0.000 2.478 44 N HA 0.419 5.161 4.740 0.003 0.000 0.291 44 N C -1.915 173.601 175.510 0.011 0.000 1.090 44 N CA -0.648 52.399 53.050 -0.005 0.000 0.911 44 N CB 1.306 39.806 38.487 0.022 0.000 1.546 44 N HN 0.658 nan 8.380 nan 0.000 0.500 45 Y N 2.928 123.188 120.300 -0.067 0.000 2.310 45 Y HA 0.450 5.002 4.550 0.003 0.000 0.326 45 Y C -0.505 175.382 175.900 -0.021 0.000 1.151 45 Y CA -0.466 57.600 58.100 -0.056 0.000 1.195 45 Y CB 0.904 39.336 38.460 -0.047 0.000 1.210 45 Y HN 0.517 nan 8.280 nan 0.000 0.483 46 N N 5.446 123.613 118.700 -0.887 0.000 2.898 46 N HA 0.199 4.941 4.740 0.003 0.000 0.245 46 N C 0.503 175.538 175.510 -0.792 0.000 1.185 46 N CA 0.258 52.948 53.050 -0.600 0.000 0.879 46 N CB 1.461 39.770 38.487 -0.296 0.000 1.157 46 N HN 0.870 nan 8.380 nan 0.000 0.503 47 A N 1.046 123.448 122.820 -0.696 0.000 2.104 47 A HA -0.178 4.144 4.320 0.003 0.000 0.223 47 A C 2.058 179.558 177.584 -0.140 0.000 1.164 47 A CA 2.199 54.066 52.037 -0.282 0.000 0.659 47 A CB -0.566 18.428 19.000 -0.010 0.000 0.808 47 A HN 0.550 nan 8.150 nan 0.000 0.465 48 G N -0.032 108.678 108.800 -0.149 0.000 2.403 48 G HA2 -0.103 3.859 3.960 0.003 0.000 0.216 48 G HA3 -0.103 3.859 3.960 0.003 0.000 0.216 48 G C 0.981 175.840 174.900 -0.069 0.000 1.154 48 G CA 1.319 46.373 45.100 -0.077 0.000 0.784 48 G HN 0.722 nan 8.290 nan 0.000 0.538 49 D N -1.783 118.551 120.400 -0.110 0.000 2.520 49 D HA 0.070 4.712 4.640 0.003 0.000 0.223 49 D C 1.069 177.320 176.300 -0.082 0.000 1.186 49 D CA -0.446 53.505 54.000 -0.082 0.000 0.821 49 D CB -0.166 40.583 40.800 -0.084 0.000 1.072 49 D HN 0.272 nan 8.370 nan 0.000 0.518 50 R N 0.024 120.444 120.500 -0.134 0.000 3.951 50 R HA -0.151 4.191 4.340 0.003 0.000 0.352 50 R C 0.180 176.502 176.300 0.036 0.000 1.178 50 R CA 0.976 57.078 56.100 0.004 0.000 0.949 50 R CB -2.762 27.624 30.300 0.143 0.000 1.452 50 R HN 0.497 nan 8.270 nan 0.000 0.540 51 S N -0.792 114.831 115.700 -0.129 0.000 2.713 51 S HA 0.696 5.168 4.470 0.003 0.000 0.277 51 S C 0.219 174.801 174.600 -0.030 0.000 1.168 51 S CA -0.386 57.788 58.200 -0.044 0.000 0.994 51 S CB 2.442 65.576 63.200 -0.110 0.000 1.054 51 S HN 0.113 nan 8.310 nan 0.000 0.555 52 T N 1.141 115.722 114.554 0.045 0.000 2.993 52 T HA 0.390 4.742 4.350 0.003 0.000 0.312 52 T C -1.976 172.694 174.700 -0.050 0.000 1.115 52 T CA -0.731 61.345 62.100 -0.039 0.000 1.027 52 T CB 1.436 70.225 68.868 -0.131 0.000 1.116 52 T HN 0.638 nan 8.240 nan 0.000 0.464 53 D N 2.108 122.473 120.400 -0.058 0.000 2.249 53 D HA 0.376 5.018 4.640 0.003 0.000 0.246 53 D C -0.691 175.606 176.300 -0.004 0.000 1.114 53 D CA 0.128 54.182 54.000 0.089 0.000 0.854 53 D CB 1.057 41.944 40.800 0.145 0.000 1.132 53 D HN 0.412 nan 8.370 nan 0.000 0.461 54 Y N 0.196 120.589 120.300 0.154 0.000 2.509 54 Y HA 0.472 5.024 4.550 0.003 0.000 0.341 54 Y C 1.305 177.271 175.900 0.111 0.000 1.038 54 Y CA -0.379 57.793 58.100 0.119 0.000 1.089 54 Y CB 1.953 40.477 38.460 0.107 0.000 1.241 54 Y HN 0.623 nan 8.280 nan 0.000 0.468 55 G N 1.769 110.721 108.800 0.253 0.000 2.740 55 G HA2 -0.330 3.632 3.960 0.003 0.000 0.250 55 G HA3 -0.330 3.632 3.960 0.003 0.000 0.250 55 G C 0.840 175.759 174.900 0.031 0.000 1.358 55 G CA 0.154 45.330 45.100 0.125 0.000 0.897 55 G HN 0.939 nan 8.290 nan 0.000 0.567 56 I N -0.846 119.660 120.570 -0.106 0.000 2.236 56 I HA -0.130 4.042 4.170 0.003 0.000 0.249 56 I C 1.948 177.789 176.117 -0.460 0.000 1.102 56 I CA 2.057 63.152 61.300 -0.342 0.000 1.365 56 I CB -0.136 37.508 38.000 -0.593 0.000 1.051 56 I HN 0.415 nan 8.210 nan 0.000 0.420 57 F N 0.774 120.711 119.950 -0.021 0.000 2.639 57 F HA 0.202 4.731 4.527 0.004 0.000 0.302 57 F C 0.401 176.300 175.800 0.165 0.000 1.097 57 F CA -0.594 57.361 58.000 -0.076 0.000 1.294 57 F CB 0.247 39.165 39.000 -0.138 0.000 1.027 57 F HN 0.006 nan 8.300 nan 0.000 0.550 58 Q N 1.621 121.606 119.800 0.309 0.000 2.429 58 Q HA -0.206 4.136 4.340 0.003 0.000 0.365 58 Q C -0.358 175.959 176.000 0.528 0.000 1.384 58 Q CA 0.583 56.613 55.803 0.379 0.000 1.089 58 Q CB -1.492 27.444 28.738 0.330 0.000 1.264 58 Q HN 0.288 nan 8.270 nan 0.000 0.342 59 I N 1.353 122.191 120.570 0.446 0.000 2.517 59 I HA 0.048 4.220 4.170 0.003 0.000 0.285 59 I C 1.331 177.691 176.117 0.404 0.000 1.106 59 I CA -0.191 61.334 61.300 0.375 0.000 1.402 59 I CB 0.289 38.463 38.000 0.290 0.000 1.399 59 I HN 0.266 nan 8.210 nan 0.000 0.535 60 N N 4.114 123.070 118.700 0.427 0.000 2.497 60 N HA -0.021 4.721 4.740 0.003 0.000 0.271 60 N C 1.087 176.803 175.510 0.343 0.000 1.142 60 N CA 0.126 53.408 53.050 0.386 0.000 0.965 60 N CB 1.169 39.877 38.487 0.368 0.000 1.077 60 N HN 0.644 nan 8.380 nan 0.000 0.462 61 S N 3.654 119.492 115.700 0.230 0.000 2.453 61 S HA -0.122 4.350 4.470 0.003 0.000 0.231 61 S C 1.780 176.340 174.600 -0.067 0.000 1.005 61 S CA 0.441 58.732 58.200 0.151 0.000 0.949 61 S CB -0.009 63.342 63.200 0.251 0.000 0.774 61 S HN 0.696 nan 8.310 nan 0.000 0.510 62 R N 0.739 121.060 120.500 -0.298 0.000 2.115 62 R HA -0.038 4.304 4.340 0.003 0.000 0.230 62 R C 1.022 176.889 176.300 -0.722 0.000 1.111 62 R CA 1.786 57.508 56.100 -0.630 0.000 0.976 62 R CB -0.276 29.407 30.300 -1.028 0.000 0.870 62 R HN 0.723 nan 8.270 nan 0.000 0.445 63 Y N -4.857 115.281 120.300 -0.270 0.000 2.425 63 Y HA 0.282 4.834 4.550 0.004 0.000 0.261 63 Y C 1.113 176.581 175.900 -0.719 0.000 1.084 63 Y CA -1.011 56.739 58.100 -0.584 0.000 1.248 63 Y CB -0.276 37.631 38.460 -0.922 0.000 1.270 63 Y HN -0.043 nan 8.280 nan 0.000 0.524 64 W N 0.888 122.277 121.300 0.149 0.000 2.783 64 W HA 0.254 4.917 4.660 0.004 0.000 0.287 64 W C 0.600 177.155 176.519 0.060 0.000 1.085 64 W CA 0.418 57.825 57.345 0.104 0.000 1.646 64 W CB -0.338 29.186 29.460 0.106 0.000 1.135 64 W HN -0.015 nan 8.180 nan 0.000 0.548 65 c N 0.331 119.081 118.600 0.250 0.000 2.562 65 c HA 0.656 5.228 4.570 0.003 0.000 0.332 65 c C -0.285 173.821 174.090 0.026 0.000 1.201 65 c CA -1.330 55.060 56.329 0.102 0.000 1.803 65 c CB 0.706 43.247 42.510 0.052 0.000 2.328 65 c HN 0.317 nan 8.230 nan 0.000 0.500 66 N N 1.124 119.807 118.700 -0.028 0.000 2.426 66 N HA 0.326 5.068 4.740 0.003 0.000 0.257 66 N C 0.229 175.701 175.510 -0.063 0.000 1.002 66 N CA -0.107 52.921 53.050 -0.038 0.000 0.942 66 N CB 0.801 39.259 38.487 -0.048 0.000 1.112 66 N HN 0.831 nan 8.380 nan 0.000 0.499 67 D N 2.484 122.871 120.400 -0.021 0.000 2.395 67 D HA 0.170 4.812 4.640 0.003 0.000 0.213 67 D C 1.012 177.328 176.300 0.026 0.000 1.110 67 D CA 0.089 54.083 54.000 -0.011 0.000 0.835 67 D CB -0.512 40.359 40.800 0.118 0.000 0.965 67 D HN 0.715 nan 8.370 nan 0.000 0.505 68 G N 1.851 110.658 108.800 0.011 0.000 2.153 68 G HA2 -0.333 3.629 3.960 0.003 0.000 0.252 68 G HA3 -0.333 3.629 3.960 0.003 0.000 0.252 68 G C 0.761 175.677 174.900 0.026 0.000 0.994 68 G CA 0.740 45.847 45.100 0.012 0.000 0.698 68 G HN 0.607 nan 8.290 nan 0.000 0.521 69 K N -0.305 120.121 120.400 0.044 0.000 2.603 69 K HA 0.163 4.485 4.320 0.003 0.000 0.195 69 K C -0.132 176.503 176.600 0.058 0.000 1.213 69 K CA 0.574 56.890 56.287 0.048 0.000 1.084 69 K CB -0.087 32.445 32.500 0.054 0.000 0.981 69 K HN 0.206 nan 8.250 nan 0.000 0.577 70 T N 3.960 118.540 114.554 0.044 0.000 2.799 70 T HA 0.447 4.799 4.350 0.003 0.000 0.286 70 T C -2.749 171.946 174.700 -0.008 0.000 0.973 70 T CA -1.236 60.878 62.100 0.023 0.000 1.035 70 T CB 1.713 70.582 68.868 0.002 0.000 0.932 70 T HN 0.040 nan 8.240 nan 0.000 0.469 71 P HA 0.270 nan 4.420 nan 0.000 0.271 71 P C 0.903 178.178 177.300 -0.042 0.000 1.216 71 P CA 0.264 63.353 63.100 -0.019 0.000 0.771 71 P CB 0.347 32.040 31.700 -0.012 0.000 0.864 72 G N 2.415 111.196 108.800 -0.031 0.000 2.379 72 G HA2 -0.170 3.792 3.960 0.003 0.000 0.297 72 G HA3 -0.170 3.792 3.960 0.003 0.000 0.297 72 G C 0.467 175.330 174.900 -0.061 0.000 1.004 72 G CA 0.073 45.151 45.100 -0.036 0.000 0.921 72 G HN 0.832 nan 8.290 nan 0.000 0.511 73 A N -0.750 122.031 122.820 -0.065 0.000 2.488 73 A HA 0.610 4.932 4.320 0.003 0.000 0.249 73 A C 0.596 178.140 177.584 -0.066 0.000 1.083 73 A CA 0.210 52.193 52.037 -0.090 0.000 0.768 73 A CB 0.882 19.844 19.000 -0.063 0.000 1.017 73 A HN 1.115 nan 8.150 nan 0.000 0.496 74 V N 3.011 122.873 119.914 -0.086 0.000 2.472 74 V HA 0.256 4.378 4.120 0.003 0.000 0.290 74 V C 0.269 176.331 176.094 -0.053 0.000 1.037 74 V CA -0.679 61.585 62.300 -0.060 0.000 0.908 74 V CB 1.644 33.423 31.823 -0.074 0.000 0.985 74 V HN 0.901 nan 8.190 nan 0.000 0.454 75 N N 2.842 121.542 118.700 -0.001 0.000 3.112 75 N HA 0.410 5.152 4.740 0.003 0.000 0.270 75 N C 0.734 176.298 175.510 0.090 0.000 1.385 75 N CA 0.283 53.359 53.050 0.043 0.000 0.986 75 N CB 1.077 39.600 38.487 0.060 0.000 1.261 75 N HN 0.746 nan 8.380 nan 0.000 0.495 76 A N 0.992 123.847 122.820 0.058 0.000 1.837 76 A HA -0.212 4.110 4.320 0.003 0.000 0.216 76 A C 2.131 179.844 177.584 0.215 0.000 1.210 76 A CA 1.651 53.757 52.037 0.116 0.000 0.632 76 A CB -1.047 18.023 19.000 0.117 0.000 0.843 76 A HN 0.667 nan 8.150 nan 0.000 0.448 77 c N -1.962 116.809 118.600 0.286 0.000 2.421 77 c HA 0.038 4.610 4.570 0.003 0.000 0.296 77 c C 1.231 175.447 174.090 0.210 0.000 1.470 77 c CA 0.925 57.391 56.329 0.229 0.000 1.779 77 c CB -2.359 40.275 42.510 0.206 0.000 1.715 77 c HN 0.833 nan 8.230 nan 0.000 0.564 78 H N -0.446 118.670 119.070 0.076 0.000 2.604 78 H HA -0.112 4.446 4.556 0.003 0.000 0.321 78 H C -0.649 174.699 175.328 0.033 0.000 1.132 78 H CA 0.903 56.977 56.048 0.043 0.000 1.129 78 H CB -1.432 28.351 29.762 0.035 0.000 1.526 78 H HN 0.513 nan 8.280 nan 0.000 0.415 79 L N -2.250 118.920 121.223 -0.089 0.000 2.469 79 L HA 0.654 4.996 4.340 0.003 0.000 0.256 79 L C -0.034 176.773 176.870 -0.106 0.000 1.006 79 L CA -0.711 54.060 54.840 -0.115 0.000 0.832 79 L CB 1.222 43.262 42.059 -0.031 0.000 1.421 79 L HN 0.087 nan 8.230 nan 0.000 0.410 80 S N -0.477 115.152 115.700 -0.118 0.000 2.564 80 S HA 0.208 4.680 4.470 0.003 0.000 0.278 80 S C 1.159 175.662 174.600 -0.162 0.000 1.333 80 S CA -0.202 57.922 58.200 -0.127 0.000 1.048 80 S CB 0.463 63.596 63.200 -0.111 0.000 0.900 80 S HN 0.777 nan 8.310 nan 0.000 0.505 81 c N 3.427 121.864 118.600 -0.271 0.000 2.437 81 c HA -0.029 4.543 4.570 0.003 0.000 0.283 81 c C 2.822 176.614 174.090 -0.498 0.000 1.424 81 c CA 0.804 56.829 56.329 -0.507 0.000 1.782 81 c CB -1.995 39.872 42.510 -1.072 0.000 1.833 81 c HN 0.998 nan 8.230 nan 0.000 0.532 82 S N 2.175 117.691 115.700 -0.308 0.000 2.382 82 S HA -0.130 4.342 4.470 0.003 0.000 0.228 82 S C 2.025 176.576 174.600 -0.080 0.000 1.027 82 S CA 1.291 59.400 58.200 -0.151 0.000 0.991 82 S CB -0.589 62.563 63.200 -0.080 0.000 0.823 82 S HN 0.651 nan 8.310 nan 0.000 0.469 83 A N 1.717 124.489 122.820 -0.080 0.000 2.076 83 A HA 0.155 4.477 4.320 0.003 0.000 0.220 83 A C 1.962 179.537 177.584 -0.014 0.000 1.160 83 A CA 1.012 53.027 52.037 -0.037 0.000 0.653 83 A CB -0.752 18.226 19.000 -0.036 0.000 0.801 83 A HN 0.582 nan 8.150 nan 0.000 0.455 84 L N -0.659 120.550 121.223 -0.023 0.000 2.645 84 L HA 0.211 4.553 4.340 0.003 0.000 0.234 84 L C -0.063 176.848 176.870 0.068 0.000 1.165 84 L CA 0.153 55.012 54.840 0.032 0.000 0.944 84 L CB -0.209 41.885 42.059 0.059 0.000 1.149 84 L HN 0.315 nan 8.230 nan 0.000 0.446 85 L N -0.082 121.174 121.223 0.055 0.000 2.913 85 L HA 0.329 4.671 4.340 0.003 0.000 0.283 85 L C -0.277 176.626 176.870 0.055 0.000 1.336 85 L CA -0.015 54.873 54.840 0.080 0.000 0.815 85 L CB 0.575 42.702 42.059 0.112 0.000 1.188 85 L HN 0.255 nan 8.230 nan 0.000 0.551 86 Q N -0.832 118.998 119.800 0.050 0.000 2.445 86 Q HA 0.280 4.622 4.340 0.003 0.000 0.281 86 Q C -0.177 175.861 176.000 0.064 0.000 1.101 86 Q CA -0.944 54.885 55.803 0.043 0.000 0.833 86 Q CB 2.343 31.100 28.738 0.031 0.000 1.416 86 Q HN 0.054 nan 8.270 nan 0.000 0.451 87 D N 0.245 120.675 120.400 0.050 0.000 2.144 87 D HA -0.103 4.539 4.640 0.003 0.000 0.200 87 D C 0.225 176.591 176.300 0.111 0.000 0.978 87 D CA 1.100 55.136 54.000 0.059 0.000 0.833 87 D CB 0.007 40.804 40.800 -0.005 0.000 0.961 87 D HN 0.271 nan 8.370 nan 0.000 0.470 88 N N 1.132 119.877 118.700 0.074 0.000 2.411 88 N HA 0.023 4.765 4.740 0.003 0.000 0.259 88 N C 0.856 176.410 175.510 0.073 0.000 1.103 88 N CA -0.126 52.971 53.050 0.079 0.000 0.954 88 N CB 0.513 39.024 38.487 0.040 0.000 1.085 88 N HN 0.143 nan 8.380 nan 0.000 0.485 89 I N 1.198 121.817 120.570 0.082 0.000 3.684 89 I HA 0.185 4.357 4.170 0.003 0.000 0.304 89 I C 1.593 177.708 176.117 -0.004 0.000 1.278 89 I CA -0.131 61.177 61.300 0.014 0.000 1.272 89 I CB -0.105 37.842 38.000 -0.090 0.000 1.029 89 I HN 0.333 nan 8.210 nan 0.000 0.458 90 A N 2.188 125.007 122.820 -0.001 0.000 1.915 90 A HA -0.300 4.022 4.320 0.003 0.000 0.220 90 A C 1.963 179.532 177.584 -0.026 0.000 1.198 90 A CA 2.601 54.625 52.037 -0.023 0.000 0.647 90 A CB -0.790 18.202 19.000 -0.013 0.000 0.825 90 A HN 0.511 nan 8.150 nan 0.000 0.456 91 D N -0.523 119.874 120.400 -0.005 0.000 2.144 91 D HA -0.018 4.624 4.640 0.003 0.000 0.199 91 D C 2.237 178.545 176.300 0.013 0.000 0.984 91 D CA 1.484 55.484 54.000 0.001 0.000 0.834 91 D CB -0.379 40.426 40.800 0.008 0.000 0.955 91 D HN 0.461 nan 8.370 nan 0.000 0.465 92 A N 0.405 123.245 122.820 0.034 0.000 1.929 92 A HA -0.083 4.239 4.320 0.003 0.000 0.216 92 A C 2.502 180.149 177.584 0.105 0.000 1.176 92 A CA 0.793 52.888 52.037 0.097 0.000 0.628 92 A CB -0.575 18.483 19.000 0.096 0.000 0.816 92 A HN 0.128 nan 8.150 nan 0.000 0.444 93 V N -0.094 119.831 119.914 0.018 0.000 2.407 93 V HA -0.250 3.872 4.120 0.003 0.000 0.248 93 V C 3.027 178.950 176.094 -0.284 0.000 1.055 93 V CA 1.900 64.094 62.300 -0.177 0.000 1.049 93 V CB -1.046 30.659 31.823 -0.198 0.000 0.662 93 V HN 0.607 nan 8.190 nan 0.000 0.455 94 A N -1.544 121.177 122.820 -0.165 0.000 1.930 94 A HA -0.242 4.080 4.320 0.003 0.000 0.217 94 A C 2.321 179.835 177.584 -0.117 0.000 1.175 94 A CA 2.064 54.012 52.037 -0.149 0.000 0.627 94 A CB -1.010 17.946 19.000 -0.074 0.000 0.815 94 A HN 0.574 nan 8.150 nan 0.000 0.443 95 c N -1.270 117.289 118.600 -0.068 0.000 2.457 95 c HA 0.173 4.745 4.570 0.003 0.000 0.278 95 c C 3.299 177.302 174.090 -0.145 0.000 1.309 95 c CA 0.565 56.859 56.329 -0.060 0.000 1.735 95 c CB -1.126 41.394 42.510 0.017 0.000 1.992 95 c HN 0.696 nan 8.230 nan 0.000 0.493 96 A N 0.603 123.332 122.820 -0.152 0.000 1.902 96 A HA -0.209 4.113 4.320 0.003 0.000 0.217 96 A C 2.157 179.643 177.584 -0.163 0.000 1.181 96 A CA 1.638 53.568 52.037 -0.179 0.000 0.623 96 A CB -0.458 18.049 19.000 -0.821 0.000 0.818 96 A HN 0.682 nan 8.150 nan 0.000 0.443 97 K N -0.944 119.258 120.400 -0.330 0.000 2.057 97 K HA -0.196 4.126 4.320 0.003 0.000 0.207 97 K C 2.355 178.983 176.600 0.048 0.000 1.049 97 K CA 1.597 57.733 56.287 -0.251 0.000 0.931 97 K CB -0.178 31.933 32.500 -0.647 0.000 0.714 97 K HN 0.346 nan 8.250 nan 0.000 0.440 98 R N 1.491 121.966 120.500 -0.042 0.000 2.083 98 R HA -0.119 4.223 4.340 0.003 0.000 0.237 98 R C 1.939 178.177 176.300 -0.103 0.000 1.137 98 R CA 1.499 57.598 56.100 -0.002 0.000 0.951 98 R CB -0.917 29.391 30.300 0.013 0.000 0.851 98 R HN -0.024 nan 8.270 nan 0.000 0.434 99 V N 0.768 120.447 119.914 -0.390 0.000 2.380 99 V HA -0.239 3.883 4.120 0.003 0.000 0.251 99 V C 2.182 178.157 176.094 -0.200 0.000 1.063 99 V CA 1.898 63.787 62.300 -0.684 0.000 1.055 99 V CB -0.635 30.640 31.823 -0.914 0.000 0.657 99 V HN 0.494 nan 8.190 nan 0.000 0.455 100 V N -2.291 117.645 119.914 0.036 0.000 3.623 100 V HA 0.130 4.252 4.120 0.003 0.000 0.271 100 V C 2.069 178.208 176.094 0.075 0.000 1.248 100 V CA 0.825 63.177 62.300 0.088 0.000 1.156 100 V CB -0.750 31.182 31.823 0.182 0.000 0.870 100 V HN 0.368 nan 8.190 nan 0.000 0.453 101 R N 0.445 121.004 120.500 0.098 0.000 2.236 101 R HA 0.078 4.420 4.340 0.003 0.000 0.208 101 R C 0.338 176.672 176.300 0.056 0.000 1.036 101 R CA 0.519 56.668 56.100 0.081 0.000 1.001 101 R CB -0.043 30.325 30.300 0.114 0.000 0.896 101 R HN 0.550 nan 8.270 nan 0.000 0.464 102 D N -0.478 119.962 120.400 0.066 0.000 2.383 102 D HA 0.073 4.715 4.640 0.003 0.000 0.248 102 D C -1.487 174.824 176.300 0.018 0.000 1.170 102 D CA -1.923 52.116 54.000 0.065 0.000 0.977 102 D CB 0.602 41.481 40.800 0.131 0.000 1.120 102 D HN -0.237 nan 8.370 nan 0.000 0.481 103 P HA -0.147 nan 4.420 nan 0.000 0.216 103 P C 1.094 178.381 177.300 -0.021 0.000 1.153 103 P CA 1.465 64.558 63.100 -0.010 0.000 0.858 103 P CB 0.284 31.977 31.700 -0.011 0.000 0.789 104 Q N -1.204 118.583 119.800 -0.022 0.000 2.224 104 Q HA 0.016 4.358 4.340 0.003 0.000 0.203 104 Q C 1.426 177.390 176.000 -0.059 0.000 0.970 104 Q CA 0.849 56.633 55.803 -0.032 0.000 0.865 104 Q CB -0.548 28.171 28.738 -0.033 0.000 0.922 104 Q HN 0.229 nan 8.270 nan 0.000 0.445 105 G N 1.205 109.969 108.800 -0.060 0.000 2.582 105 G HA2 -0.383 3.579 3.960 0.003 0.000 0.288 105 G HA3 -0.383 3.579 3.960 0.003 0.000 0.288 105 G C 0.539 175.369 174.900 -0.116 0.000 1.247 105 G CA 0.189 45.235 45.100 -0.089 0.000 0.972 105 G HN 0.369 nan 8.290 nan 0.000 0.557 106 I N 1.751 122.146 120.570 -0.292 0.000 2.530 106 I HA -0.079 4.093 4.170 0.003 0.000 0.257 106 I C 2.649 178.538 176.117 -0.378 0.000 1.179 106 I CA 2.067 63.073 61.300 -0.490 0.000 1.440 106 I CB -0.157 37.120 38.000 -1.204 0.000 1.087 106 I HN 0.475 nan 8.210 nan 0.000 0.440 107 R N 0.368 120.715 120.500 -0.255 0.000 2.339 107 R HA 0.077 4.419 4.340 0.003 0.000 0.199 107 R C 1.940 178.312 176.300 0.120 0.000 1.018 107 R CA 0.726 56.858 56.100 0.053 0.000 1.036 107 R CB -0.441 29.921 30.300 0.103 0.000 0.899 107 R HN 0.422 nan 8.270 nan 0.000 0.473 108 A N 0.681 123.532 122.820 0.051 0.000 2.016 108 A HA -0.057 4.265 4.320 0.003 0.000 0.217 108 A C 0.564 178.172 177.584 0.040 0.000 1.162 108 A CA 0.139 52.154 52.037 -0.036 0.000 0.662 108 A CB -0.058 18.799 19.000 -0.239 0.000 0.812 108 A HN 0.274 nan 8.150 nan 0.000 0.450 109 W N 0.856 122.206 121.300 0.083 0.000 2.437 109 W HA 0.304 4.965 4.660 0.002 0.000 0.312 109 W C 0.775 177.409 176.519 0.192 0.000 1.242 109 W CA -0.576 56.855 57.345 0.144 0.000 1.340 109 W CB 0.887 30.439 29.460 0.152 0.000 1.327 109 W HN 0.043 nan 8.180 nan 0.000 0.476 110 V N 3.954 124.075 119.914 0.344 0.000 2.380 110 V HA -0.344 3.778 4.120 0.003 0.000 0.251 110 V C 2.280 178.507 176.094 0.223 0.000 1.063 110 V CA 2.535 64.978 62.300 0.238 0.000 1.055 110 V CB -1.118 30.805 31.823 0.167 0.000 0.657 110 V HN 0.713 nan 8.190 nan 0.000 0.455 111 A N -1.248 121.734 122.820 0.270 0.000 2.015 111 A HA -0.234 4.088 4.320 0.003 0.000 0.219 111 A C 1.913 179.587 177.584 0.149 0.000 1.163 111 A CA 1.569 53.724 52.037 0.197 0.000 0.646 111 A CB -0.730 18.424 19.000 0.256 0.000 0.806 111 A HN 0.751 nan 8.150 nan 0.000 0.448 112 W N 0.781 122.125 121.300 0.073 0.000 2.407 112 W HA -0.097 4.564 4.660 0.003 0.000 0.305 112 W C 2.215 178.716 176.519 -0.030 0.000 1.196 112 W CA 1.638 58.986 57.345 0.005 0.000 1.311 112 W CB -0.118 29.363 29.460 0.034 0.000 1.135 112 W HN 0.209 nan 8.180 nan 0.000 0.514 113 R N 0.166 120.756 120.500 0.150 0.000 2.200 113 R HA -0.146 4.196 4.340 0.003 0.000 0.234 113 R C 1.692 177.860 176.300 -0.219 0.000 1.127 113 R CA 1.428 57.488 56.100 -0.067 0.000 0.989 113 R CB -0.496 29.884 30.300 0.133 0.000 0.869 113 R HN 0.343 nan 8.270 nan 0.000 0.459 114 N N -0.088 118.498 118.700 -0.190 0.000 2.387 114 N HA -0.006 4.736 4.740 0.003 0.000 0.176 114 N C 1.404 176.686 175.510 -0.381 0.000 1.022 114 N CA 0.698 53.610 53.050 -0.230 0.000 0.883 114 N CB 0.302 38.696 38.487 -0.155 0.000 1.019 114 N HN 0.183 nan 8.380 nan 0.000 0.435 115 R N -0.316 119.877 120.500 -0.510 0.000 2.279 115 R HA 0.316 4.658 4.340 0.003 0.000 0.195 115 R C 1.556 177.512 176.300 -0.572 0.000 0.905 115 R CA 0.211 55.871 56.100 -0.732 0.000 1.044 115 R CB -0.444 28.960 30.300 -1.495 0.000 1.056 115 R HN 0.209 nan 8.270 nan 0.000 0.535 116 c N 0.516 118.736 118.600 -0.634 0.000 2.478 116 c HA 0.202 4.774 4.570 0.003 0.000 0.397 116 c C 1.343 174.951 174.090 -0.805 0.000 1.360 116 c CA -0.456 55.492 56.329 -0.635 0.000 2.191 116 c CB -0.162 41.906 42.510 -0.737 0.000 2.654 116 c HN 0.413 nan 8.230 nan 0.000 0.548 117 Q N 2.051 121.059 119.800 -1.320 0.000 2.304 117 Q HA -0.010 4.332 4.340 0.003 0.000 0.301 117 Q C -0.059 175.649 176.000 -0.487 0.000 1.063 117 Q CA 0.957 56.095 55.803 -1.107 0.000 0.947 117 Q CB -0.105 28.001 28.738 -1.053 0.000 1.201 117 Q HN 0.681 nan 8.270 nan 0.000 0.389 118 N N 1.807 120.333 118.700 -0.289 0.000 2.741 118 N HA -0.234 4.508 4.740 0.003 0.000 0.250 118 N C -1.189 174.239 175.510 -0.136 0.000 1.115 118 N CA 0.661 53.615 53.050 -0.160 0.000 0.724 118 N CB -0.472 37.930 38.487 -0.142 0.000 1.090 118 N HN 0.567 nan 8.380 nan 0.000 0.558 119 R N -0.433 119.985 120.500 -0.136 0.000 2.817 119 R HA 0.372 4.714 4.340 0.003 0.000 0.268 119 R C -1.403 174.881 176.300 -0.026 0.000 1.027 119 R CA -0.923 55.127 56.100 -0.083 0.000 0.928 119 R CB 1.042 31.279 30.300 -0.104 0.000 1.228 119 R HN -0.086 nan 8.270 nan 0.000 0.469 120 D N 0.995 121.397 120.400 0.003 0.000 2.264 120 D HA 0.199 4.841 4.640 0.003 0.000 0.250 120 D C 0.398 176.752 176.300 0.089 0.000 1.113 120 D CA -0.276 53.745 54.000 0.036 0.000 0.871 120 D CB 1.836 42.648 40.800 0.020 0.000 1.167 120 D HN 0.373 nan 8.370 nan 0.000 0.447 121 V N 1.577 121.579 119.914 0.147 0.000 3.176 121 V HA 0.297 4.419 4.120 0.003 0.000 0.332 121 V C 1.484 177.750 176.094 0.286 0.000 1.414 121 V CA -0.215 62.274 62.300 0.315 0.000 1.133 121 V CB -0.177 31.852 31.823 0.344 0.000 1.088 121 V HN 0.385 nan 8.190 nan 0.000 0.473 122 R N 1.591 122.174 120.500 0.138 0.000 2.193 122 R HA -0.103 4.239 4.340 0.003 0.000 0.229 122 R C 2.340 178.681 176.300 0.069 0.000 1.110 122 R CA 1.704 57.867 56.100 0.104 0.000 0.988 122 R CB -0.227 30.109 30.300 0.060 0.000 0.871 122 R HN 0.810 nan 8.270 nan 0.000 0.458 123 Q N 0.489 120.281 119.800 -0.014 0.000 2.030 123 Q HA -0.234 4.108 4.340 0.003 0.000 0.204 123 Q C 1.624 177.580 176.000 -0.073 0.000 0.986 123 Q CA 1.723 57.459 55.803 -0.111 0.000 0.843 123 Q CB -1.015 27.560 28.738 -0.272 0.000 0.904 123 Q HN 0.414 nan 8.270 nan 0.000 0.420 124 Y N 1.806 122.165 120.300 0.098 0.000 2.332 124 Y HA -0.179 4.372 4.550 0.002 0.000 0.283 124 Y C 2.483 178.431 175.900 0.081 0.000 1.186 124 Y CA 1.649 59.818 58.100 0.114 0.000 1.266 124 Y CB -0.384 38.171 38.460 0.158 0.000 0.973 124 Y HN 0.275 nan 8.280 nan 0.000 0.548 125 V N -3.945 116.081 119.914 0.187 0.000 3.604 125 V HA 0.162 4.284 4.120 0.003 0.000 0.277 125 V C 0.606 176.744 176.094 0.073 0.000 1.399 125 V CA -0.338 62.036 62.300 0.123 0.000 1.034 125 V CB -0.269 31.629 31.823 0.124 0.000 0.824 125 V HN 0.099 nan 8.190 nan 0.000 0.439 126 Q N 1.365 121.198 119.800 0.056 0.000 2.304 126 Q HA 0.352 4.694 4.340 0.003 0.000 0.301 126 Q C 1.432 177.449 176.000 0.027 0.000 1.063 126 Q CA 1.386 57.208 55.803 0.032 0.000 0.947 126 Q CB 0.604 29.350 28.738 0.014 0.000 1.201 126 Q HN 0.878 nan 8.270 nan 0.000 0.389 127 G N 1.145 109.959 108.800 0.023 0.000 2.234 127 G HA2 -0.338 3.624 3.960 0.003 0.000 0.260 127 G HA3 -0.338 3.624 3.960 0.003 0.000 0.260 127 G C 0.799 175.711 174.900 0.020 0.000 0.987 127 G CA 0.265 45.376 45.100 0.018 0.000 0.625 127 G HN 0.705 nan 8.290 nan 0.000 0.532 128 c N 0.767 119.382 118.600 0.026 0.000 2.495 128 c HA 0.504 5.076 4.570 0.003 0.000 0.275 128 c C 2.447 176.550 174.090 0.023 0.000 1.392 128 c CA 1.018 57.362 56.329 0.024 0.000 1.766 128 c CB -0.943 41.585 42.510 0.030 0.000 1.933 128 c HN 2.126 nan 8.230 nan 0.000 0.519 129 G N 0.985 109.800 108.800 0.024 0.000 2.176 129 G HA2 -0.172 3.790 3.960 0.003 0.000 0.252 129 G HA3 -0.172 3.790 3.960 0.003 0.000 0.252 129 G C 0.052 174.967 174.900 0.025 0.000 1.024 129 G CA 0.580 45.693 45.100 0.022 0.000 0.755 129 G HN 0.825 nan 8.290 nan 0.000 0.507 130 V N 0.000 119.933 119.914 0.031 0.000 2.409 130 V HA 0.000 4.122 4.120 0.003 0.000 0.244 130 V CA 0.000 62.320 62.300 0.034 0.000 1.235 130 V CB 0.000 31.845 31.823 0.037 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556