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 1c45_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAWV AWRNRcQNRD VRQYVQGcGV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.563 177.584 -0.035 0.000 1.274 1 A CA 0.000 51.976 52.037 -0.102 0.000 0.836 1 A CB 0.000 18.843 19.000 -0.262 0.000 0.831 2 V N 2.501 122.385 119.914 -0.050 0.000 2.313 2 V HA 0.436 4.558 4.120 0.004 0.000 0.278 2 V C -0.380 175.745 176.094 0.052 0.000 1.017 2 V CA -0.199 62.140 62.300 0.064 0.000 0.823 2 V CB 0.358 32.208 31.823 0.046 0.000 1.010 2 V HN 0.688 nan 8.190 nan 0.000 0.443 3 F N 2.243 122.211 119.950 0.029 0.000 2.450 3 F HA 0.285 4.813 4.527 0.003 0.000 0.339 3 F C 1.170 176.963 175.800 -0.013 0.000 1.146 3 F CA 0.058 58.041 58.000 -0.029 0.000 1.267 3 F CB 0.698 39.625 39.000 -0.121 0.000 1.178 3 F HN 0.443 nan 8.300 nan 0.000 0.585 4 E N 1.500 121.785 120.200 0.141 0.000 2.277 4 E HA 0.179 4.531 4.350 0.004 0.000 0.274 4 E C 0.904 177.478 176.600 -0.044 0.000 1.022 4 E CA -0.616 55.829 56.400 0.075 0.000 0.853 4 E CB 1.414 31.139 29.700 0.041 0.000 1.086 4 E HN 0.553 nan 8.360 nan 0.000 0.397 5 R N 1.615 122.069 120.500 -0.077 0.000 2.179 5 R HA -0.269 4.073 4.340 0.004 0.000 0.238 5 R C 1.834 178.036 176.300 -0.164 0.000 1.119 5 R CA 2.604 58.576 56.100 -0.214 0.000 0.915 5 R CB -0.614 29.703 30.300 0.027 0.000 0.870 5 R HN 0.690 nan 8.270 nan 0.000 0.432 6 c N 0.234 118.803 118.600 -0.052 0.000 2.422 6 c HA -0.043 4.530 4.570 0.004 0.000 0.279 6 c C 2.536 176.612 174.090 -0.024 0.000 1.305 6 c CA 0.870 57.182 56.329 -0.028 0.000 1.757 6 c CB -0.861 41.648 42.510 -0.002 0.000 1.962 6 c HN 0.639 nan 8.230 nan 0.000 0.499 7 E N 0.987 121.187 120.200 0.000 0.000 2.106 7 E HA -0.157 4.196 4.350 0.004 0.000 0.192 7 E C 1.894 178.530 176.600 0.061 0.000 0.984 7 E CA 0.864 57.296 56.400 0.053 0.000 0.806 7 E CB -0.444 29.312 29.700 0.094 0.000 0.750 7 E HN 0.493 nan 8.360 nan 0.000 0.458 8 L N 0.120 121.325 121.223 -0.030 0.000 2.056 8 L HA 0.034 4.377 4.340 0.004 0.000 0.207 8 L C 2.157 178.888 176.870 -0.233 0.000 1.078 8 L CA 2.088 56.750 54.840 -0.297 0.000 0.749 8 L CB -0.997 40.699 42.059 -0.604 0.000 0.901 8 L HN 0.156 nan 8.230 nan 0.000 0.433 9 A N -0.180 122.548 122.820 -0.153 0.000 1.883 9 A HA -0.254 4.069 4.320 0.004 0.000 0.217 9 A C 2.437 179.992 177.584 -0.048 0.000 1.186 9 A CA 2.073 54.065 52.037 -0.075 0.000 0.624 9 A CB -0.587 18.398 19.000 -0.025 0.000 0.822 9 A HN 0.526 nan 8.150 nan 0.000 0.444 10 R N -1.208 119.273 120.500 -0.033 0.000 2.092 10 R HA -0.059 4.284 4.340 0.004 0.000 0.231 10 R C 2.250 178.535 176.300 -0.025 0.000 1.119 10 R CA 1.626 57.717 56.100 -0.015 0.000 0.970 10 R CB -0.648 29.653 30.300 0.001 0.000 0.864 10 R HN 0.538 nan 8.270 nan 0.000 0.440 11 T N 1.667 116.199 114.554 -0.037 0.000 2.746 11 T HA -0.081 4.272 4.350 0.004 0.000 0.267 11 T C 1.868 176.511 174.700 -0.095 0.000 1.039 11 T CA 1.024 63.099 62.100 -0.041 0.000 1.142 11 T CB -0.099 68.757 68.868 -0.020 0.000 0.866 11 T HN 0.129 nan 8.240 nan 0.000 0.444 12 L N 0.503 121.642 121.223 -0.140 0.000 2.093 12 L HA -0.036 4.306 4.340 0.004 0.000 0.208 12 L C 2.702 179.504 176.870 -0.114 0.000 1.085 12 L CA 1.238 55.982 54.840 -0.159 0.000 0.755 12 L CB -0.431 41.532 42.059 -0.160 0.000 0.904 12 L HN 0.200 nan 8.230 nan 0.000 0.435 13 K N 0.435 120.799 120.400 -0.059 0.000 2.057 13 K HA -0.161 4.162 4.320 0.004 0.000 0.206 13 K C 2.281 178.865 176.600 -0.026 0.000 1.050 13 K CA 1.191 57.464 56.287 -0.024 0.000 0.935 13 K CB 0.051 32.552 32.500 0.001 0.000 0.715 13 K HN 0.176 nan 8.250 nan 0.000 0.439 14 R N 0.275 120.758 120.500 -0.029 0.000 2.152 14 R HA -0.071 4.271 4.340 0.004 0.000 0.232 14 R C 1.951 178.230 176.300 -0.035 0.000 1.117 14 R CA 0.983 57.070 56.100 -0.022 0.000 0.981 14 R CB -0.170 30.121 30.300 -0.015 0.000 0.870 14 R HN 0.238 nan 8.270 nan 0.000 0.451 15 L N -0.222 120.962 121.223 -0.064 0.000 2.599 15 L HA 0.139 4.481 4.340 0.004 0.000 0.230 15 L C 0.959 177.765 176.870 -0.106 0.000 1.141 15 L CA 0.330 55.116 54.840 -0.090 0.000 0.877 15 L CB 0.208 42.193 42.059 -0.123 0.000 1.009 15 L HN 0.428 nan 8.230 nan 0.000 0.447 16 G N -0.773 107.986 108.800 -0.067 0.000 2.137 16 G HA2 -0.278 3.685 3.960 0.004 0.000 0.237 16 G HA3 -0.278 3.685 3.960 0.004 0.000 0.237 16 G C 0.801 175.689 174.900 -0.020 0.000 1.002 16 G CA 0.225 45.311 45.100 -0.023 0.000 0.702 16 G HN 0.134 nan 8.290 nan 0.000 0.515 17 M N 0.210 119.745 119.600 -0.109 0.000 2.447 17 M HA 0.129 4.612 4.480 0.004 0.000 0.264 17 M C 0.909 177.306 176.300 0.160 0.000 1.095 17 M CA 0.321 55.523 55.300 -0.163 0.000 1.125 17 M CB -0.546 31.710 32.600 -0.573 0.000 1.389 17 M HN 0.262 nan 8.290 nan 0.000 0.459 18 D N 1.253 121.733 120.400 0.134 0.000 2.349 18 D HA 0.273 4.915 4.640 0.004 0.000 0.266 18 D C 1.178 177.590 176.300 0.187 0.000 1.293 18 D CA 1.252 55.359 54.000 0.179 0.000 0.926 18 D CB 0.059 40.923 40.800 0.107 0.000 1.090 18 D HN 0.574 nan 8.370 nan 0.000 0.502 19 G N 3.729 112.663 108.800 0.223 0.000 2.159 19 G HA2 -0.340 3.623 3.960 0.004 0.000 0.256 19 G HA3 -0.340 3.623 3.960 0.004 0.000 0.256 19 G C 0.300 175.297 174.900 0.162 0.000 0.977 19 G CA 0.183 45.371 45.100 0.148 0.000 0.652 19 G HN 0.614 nan 8.290 nan 0.000 0.531 20 Y N 2.532 122.945 120.300 0.188 0.000 2.745 20 Y HA 0.324 4.877 4.550 0.004 0.000 0.335 20 Y C 1.461 177.444 175.900 0.138 0.000 1.212 20 Y CA 0.494 58.691 58.100 0.163 0.000 1.535 20 Y CB 0.300 38.872 38.460 0.187 0.000 1.220 20 Y HN 0.354 nan 8.280 nan 0.000 0.531 21 R N 4.217 124.436 120.500 -0.468 0.000 3.416 21 R HA -0.208 4.135 4.340 0.004 0.000 0.263 21 R C 1.007 177.232 176.300 -0.126 0.000 1.053 21 R CA 0.953 56.867 56.100 -0.311 0.000 0.705 21 R CB -2.194 27.933 30.300 -0.288 0.000 1.124 21 R HN 1.430 nan 8.270 nan 0.000 0.444 22 G N -0.530 108.221 108.800 -0.082 0.000 2.162 22 G HA2 -0.330 3.632 3.960 0.004 0.000 0.260 22 G HA3 -0.330 3.632 3.960 0.004 0.000 0.260 22 G C 0.284 175.148 174.900 -0.060 0.000 0.976 22 G CA 0.409 45.476 45.100 -0.055 0.000 0.655 22 G HN 0.440 nan 8.290 nan 0.000 0.533 23 I N 2.509 123.046 120.570 -0.055 0.000 2.304 23 I HA 0.377 4.550 4.170 0.004 0.000 0.291 23 I C 1.238 177.322 176.117 -0.055 0.000 1.018 23 I CA -0.199 60.990 61.300 -0.186 0.000 1.260 23 I CB 1.382 39.077 38.000 -0.508 0.000 1.390 23 I HN 0.326 nan 8.210 nan 0.000 0.475 24 S N 5.523 121.196 115.700 -0.047 0.000 2.576 24 S HA 0.074 4.546 4.470 0.004 0.000 0.272 24 S C 0.966 175.648 174.600 0.136 0.000 1.352 24 S CA -0.577 57.659 58.200 0.061 0.000 1.021 24 S CB 1.094 64.331 63.200 0.061 0.000 0.887 24 S HN 0.598 nan 8.310 nan 0.000 0.542 25 L N 2.184 123.534 121.223 0.211 0.000 2.046 25 L HA 0.053 4.395 4.340 0.004 0.000 0.208 25 L C 2.702 179.706 176.870 0.223 0.000 1.077 25 L CA 2.317 57.322 54.840 0.275 0.000 0.747 25 L CB -1.523 40.640 42.059 0.174 0.000 0.896 25 L HN 0.973 nan 8.230 nan 0.000 0.432 26 A N -0.749 122.172 122.820 0.168 0.000 1.978 26 A HA -0.227 4.096 4.320 0.004 0.000 0.220 26 A C 2.134 179.798 177.584 0.134 0.000 1.170 26 A CA 1.890 54.036 52.037 0.182 0.000 0.636 26 A CB -0.711 18.405 19.000 0.194 0.000 0.810 26 A HN 0.608 nan 8.150 nan 0.000 0.448 27 N N -1.064 117.692 118.700 0.093 0.000 2.142 27 N HA -0.172 4.570 4.740 0.004 0.000 0.186 27 N C 1.656 177.172 175.510 0.010 0.000 1.023 27 N CA 1.469 54.568 53.050 0.081 0.000 0.852 27 N CB -0.381 38.100 38.487 -0.011 0.000 0.998 27 N HN 0.778 nan 8.380 nan 0.000 0.424 28 W N 1.262 122.564 121.300 0.002 0.000 2.363 28 W HA -0.012 4.650 4.660 0.003 0.000 0.296 28 W C 2.447 178.970 176.519 0.006 0.000 1.212 28 W CA 0.187 57.495 57.345 -0.061 0.000 1.260 28 W CB -0.136 29.279 29.460 -0.074 0.000 1.131 28 W HN 0.012 nan 8.180 nan 0.000 0.530 29 M N -0.824 118.905 119.600 0.215 0.000 2.117 29 M HA -0.198 4.285 4.480 0.004 0.000 0.262 29 M C 2.222 178.458 176.300 -0.106 0.000 1.065 29 M CA 1.257 56.617 55.300 0.100 0.000 1.114 29 M CB -1.953 30.711 32.600 0.106 0.000 1.361 29 M HN 0.201 nan 8.290 nan 0.000 0.408 30 c N 0.629 119.002 118.600 -0.378 0.000 2.425 30 c HA -0.156 4.416 4.570 0.004 0.000 0.277 30 c C 2.810 176.887 174.090 -0.022 0.000 1.280 30 c CA 0.820 56.805 56.329 -0.573 0.000 1.744 30 c CB -1.256 41.027 42.510 -0.378 0.000 1.989 30 c HN 0.517 nan 8.230 nan 0.000 0.491 31 L N 2.053 123.331 121.223 0.091 0.000 1.994 31 L HA 0.062 4.405 4.340 0.004 0.000 0.208 31 L C 2.676 179.612 176.870 0.111 0.000 1.071 31 L CA 2.715 57.624 54.840 0.114 0.000 0.745 31 L CB -1.094 40.941 42.059 -0.040 0.000 0.892 31 L HN 0.337 nan 8.230 nan 0.000 0.431 32 A N -0.597 122.331 122.820 0.180 0.000 1.902 32 A HA -0.251 4.071 4.320 0.004 0.000 0.217 32 A C 2.323 179.884 177.584 -0.038 0.000 1.181 32 A CA 1.968 54.073 52.037 0.113 0.000 0.623 32 A CB -0.648 18.429 19.000 0.127 0.000 0.818 32 A HN 0.477 nan 8.150 nan 0.000 0.443 33 K N -0.663 119.655 120.400 -0.136 0.000 1.991 33 K HA -0.185 4.137 4.320 0.004 0.000 0.212 33 K C 1.578 177.849 176.600 -0.548 0.000 1.049 33 K CA 2.055 57.946 56.287 -0.660 0.000 0.932 33 K CB -0.700 31.455 32.500 -0.575 0.000 0.717 33 K HN 0.617 nan 8.250 nan 0.000 0.441 34 W N 1.148 122.368 121.300 -0.133 0.000 2.467 34 W HA 0.014 4.675 4.660 0.002 0.000 0.275 34 W C 2.080 178.576 176.519 -0.038 0.000 1.239 34 W CA 0.433 57.735 57.345 -0.072 0.000 1.266 34 W CB 0.191 29.625 29.460 -0.045 0.000 1.112 34 W HN 0.149 nan 8.180 nan 0.000 0.576 35 E N -0.482 119.796 120.200 0.130 0.000 2.076 35 E HA -0.099 4.254 4.350 0.004 0.000 0.190 35 E C 1.926 178.558 176.600 0.053 0.000 0.979 35 E CA 1.781 58.252 56.400 0.118 0.000 0.807 35 E CB -0.359 29.409 29.700 0.113 0.000 0.761 35 E HN 0.328 nan 8.360 nan 0.000 0.454 36 S N -2.589 113.092 115.700 -0.032 0.000 2.820 36 S HA 0.316 4.788 4.470 0.004 0.000 0.265 36 S C 1.208 175.734 174.600 -0.123 0.000 1.043 36 S CA 0.435 58.606 58.200 -0.048 0.000 1.245 36 S CB 0.959 64.142 63.200 -0.029 0.000 1.187 36 S HN 0.231 nan 8.310 nan 0.000 0.673 37 G N 1.503 110.136 108.800 -0.278 0.000 2.198 37 G HA2 -0.312 3.651 3.960 0.004 0.000 0.257 37 G HA3 -0.312 3.651 3.960 0.004 0.000 0.257 37 G C 0.256 174.956 174.900 -0.333 0.000 1.042 37 G CA 0.025 44.861 45.100 -0.440 0.000 0.791 37 G HN 1.048 nan 8.290 nan 0.000 0.502 38 Y N -3.120 117.134 120.300 -0.077 0.000 4.272 38 Y HA -0.260 4.293 4.550 0.006 0.000 0.232 38 Y C 1.001 176.925 175.900 0.039 0.000 1.149 38 Y CA 0.451 58.522 58.100 -0.049 0.000 1.961 38 Y CB -1.726 36.745 38.460 0.018 0.000 1.611 38 Y HN 0.602 nan 8.280 nan 0.000 0.682 39 N N 1.269 120.029 118.700 0.100 0.000 2.437 39 N HA 0.194 4.937 4.740 0.004 0.000 0.259 39 N C 0.861 176.409 175.510 0.063 0.000 0.983 39 N CA 0.303 53.405 53.050 0.086 0.000 0.937 39 N CB 1.284 39.792 38.487 0.035 0.000 1.122 39 N HN 0.213 nan 8.380 nan 0.000 0.499 40 T N 1.278 115.890 114.554 0.097 0.000 2.995 40 T HA -0.119 4.234 4.350 0.004 0.000 0.269 40 T C 1.125 175.866 174.700 0.068 0.000 1.091 40 T CA 0.894 63.038 62.100 0.073 0.000 1.128 40 T CB -0.125 68.812 68.868 0.115 0.000 0.891 40 T HN 0.676 nan 8.240 nan 0.000 0.492 41 R N 1.270 121.807 120.500 0.062 0.000 2.388 41 R HA 0.685 5.028 4.340 0.004 0.000 0.247 41 R C 0.788 177.127 176.300 0.064 0.000 0.931 41 R CA -0.030 56.110 56.100 0.068 0.000 1.082 41 R CB -0.232 30.099 30.300 0.052 0.000 1.135 41 R HN 0.318 nan 8.270 nan 0.000 0.525 42 A N 1.560 124.412 122.820 0.054 0.000 2.511 42 A HA 0.355 4.677 4.320 0.004 0.000 0.242 42 A C 0.222 177.829 177.584 0.038 0.000 1.069 42 A CA 0.386 52.447 52.037 0.040 0.000 0.763 42 A CB 0.136 19.155 19.000 0.031 0.000 1.001 42 A HN 0.490 nan 8.150 nan 0.000 0.498 43 T N -0.319 114.239 114.554 0.006 0.000 2.916 43 T HA 0.606 4.959 4.350 0.004 0.000 0.305 43 T C -0.969 173.707 174.700 -0.039 0.000 1.119 43 T CA -0.893 61.169 62.100 -0.063 0.000 1.008 43 T CB 1.578 70.387 68.868 -0.099 0.000 1.129 43 T HN 0.668 nan 8.240 nan 0.000 0.480 44 N N 0.754 119.415 118.700 -0.064 0.000 2.533 44 N HA 0.331 5.074 4.740 0.004 0.000 0.289 44 N C -1.818 173.700 175.510 0.014 0.000 1.103 44 N CA -0.694 52.356 53.050 -0.001 0.000 0.877 44 N CB 1.251 39.751 38.487 0.020 0.000 1.419 44 N HN 0.818 nan 8.380 nan 0.000 0.517 45 Y N 3.062 123.322 120.300 -0.067 0.000 2.304 45 Y HA 0.423 4.974 4.550 0.003 0.000 0.328 45 Y C -0.431 175.458 175.900 -0.018 0.000 1.123 45 Y CA -0.434 57.633 58.100 -0.054 0.000 1.218 45 Y CB 0.741 39.178 38.460 -0.039 0.000 1.207 45 Y HN 0.456 nan 8.280 nan 0.000 0.495 46 N N 5.868 124.144 118.700 -0.707 0.000 2.699 46 N HA 0.201 4.944 4.740 0.004 0.000 0.232 46 N C 0.394 175.402 175.510 -0.836 0.000 1.027 46 N CA 0.253 52.981 53.050 -0.537 0.000 0.920 46 N CB 1.668 39.997 38.487 -0.264 0.000 1.148 46 N HN 0.893 nan 8.380 nan 0.000 0.509 47 A N 1.900 124.315 122.820 -0.676 0.000 1.978 47 A HA -0.109 4.213 4.320 0.004 0.000 0.220 47 A C 2.074 179.546 177.584 -0.187 0.000 1.170 47 A CA 2.015 53.827 52.037 -0.376 0.000 0.636 47 A CB -0.610 18.361 19.000 -0.048 0.000 0.810 47 A HN 0.591 nan 8.150 nan 0.000 0.448 48 G N 0.111 108.815 108.800 -0.160 0.000 2.422 48 G HA2 -0.195 3.767 3.960 0.004 0.000 0.218 48 G HA3 -0.195 3.767 3.960 0.004 0.000 0.218 48 G C 1.095 175.947 174.900 -0.080 0.000 1.146 48 G CA 1.422 46.470 45.100 -0.086 0.000 0.769 48 G HN 0.710 nan 8.290 nan 0.000 0.547 49 D N -1.460 118.870 120.400 -0.117 0.000 2.503 49 D HA 0.039 4.681 4.640 0.004 0.000 0.218 49 D C 0.925 177.178 176.300 -0.078 0.000 1.183 49 D CA -0.432 53.520 54.000 -0.080 0.000 0.827 49 D CB -0.194 40.568 40.800 -0.063 0.000 1.034 49 D HN 0.257 nan 8.370 nan 0.000 0.510 50 R N 0.108 120.537 120.500 -0.118 0.000 3.770 50 R HA -0.141 4.202 4.340 0.004 0.000 0.305 50 R C -0.052 176.289 176.300 0.069 0.000 1.184 50 R CA 0.987 57.096 56.100 0.015 0.000 0.823 50 R CB -2.884 27.476 30.300 0.099 0.000 1.285 50 R HN 0.497 nan 8.270 nan 0.000 0.499 51 S N -0.987 114.677 115.700 -0.059 0.000 2.718 51 S HA 0.759 5.231 4.470 0.004 0.000 0.300 51 S C 0.057 174.686 174.600 0.049 0.000 1.117 51 S CA -0.549 57.667 58.200 0.026 0.000 1.002 51 S CB 2.865 66.054 63.200 -0.019 0.000 1.092 51 S HN 0.107 nan 8.310 nan 0.000 0.542 52 T N 1.503 116.125 114.554 0.115 0.000 2.912 52 T HA 0.478 4.830 4.350 0.004 0.000 0.299 52 T C -1.767 172.878 174.700 -0.092 0.000 1.052 52 T CA -0.747 61.339 62.100 -0.023 0.000 0.996 52 T CB 1.421 70.193 68.868 -0.161 0.000 1.070 52 T HN 0.639 nan 8.240 nan 0.000 0.465 53 D N 1.724 122.043 120.400 -0.135 0.000 2.198 53 D HA 0.384 5.026 4.640 0.004 0.000 0.245 53 D C -0.878 175.343 176.300 -0.132 0.000 1.079 53 D CA 0.015 54.029 54.000 0.022 0.000 0.854 53 D CB 1.181 42.041 40.800 0.100 0.000 1.148 53 D HN 0.438 nan 8.370 nan 0.000 0.456 54 Y N 0.216 120.621 120.300 0.175 0.000 2.409 54 Y HA 0.490 5.043 4.550 0.005 0.000 0.343 54 Y C 1.147 177.128 175.900 0.134 0.000 0.973 54 Y CA -0.344 57.841 58.100 0.142 0.000 1.064 54 Y CB 2.189 40.728 38.460 0.133 0.000 1.207 54 Y HN 0.658 nan 8.280 nan 0.000 0.452 55 G N 1.960 110.906 108.800 0.242 0.000 2.642 55 G HA2 -0.307 3.655 3.960 0.004 0.000 0.231 55 G HA3 -0.307 3.655 3.960 0.004 0.000 0.231 55 G C 0.622 175.544 174.900 0.037 0.000 1.338 55 G CA 0.006 45.186 45.100 0.133 0.000 0.883 55 G HN 0.856 nan 8.290 nan 0.000 0.570 56 I N -0.438 120.067 120.570 -0.108 0.000 2.361 56 I HA 0.061 4.233 4.170 0.004 0.000 0.251 56 I C 1.990 177.882 176.117 -0.375 0.000 1.133 56 I CA 1.699 62.817 61.300 -0.304 0.000 1.413 56 I CB -0.143 37.541 38.000 -0.527 0.000 1.073 56 I HN 0.398 nan 8.210 nan 0.000 0.424 57 F N 0.234 120.210 119.950 0.043 0.000 2.695 57 F HA 0.203 4.733 4.527 0.004 0.000 0.303 57 F C 0.550 176.464 175.800 0.190 0.000 1.091 57 F CA -0.503 57.500 58.000 0.006 0.000 1.300 57 F CB 0.260 39.251 39.000 -0.015 0.000 1.071 57 F HN -0.050 nan 8.300 nan 0.000 0.578 58 Q N 1.461 121.453 119.800 0.318 0.000 2.443 58 Q HA -0.201 4.142 4.340 0.004 0.000 0.337 58 Q C -0.341 175.929 176.000 0.449 0.000 1.401 58 Q CA 0.678 56.676 55.803 0.325 0.000 0.943 58 Q CB -1.745 27.153 28.738 0.268 0.000 1.177 58 Q HN 0.528 nan 8.270 nan 0.000 0.394 59 I N 1.163 122.006 120.570 0.456 0.000 2.441 59 I HA 0.081 4.254 4.170 0.004 0.000 0.287 59 I C 1.280 177.661 176.117 0.441 0.000 1.049 59 I CA -0.075 61.477 61.300 0.420 0.000 1.381 59 I CB 0.644 38.852 38.000 0.346 0.000 1.409 59 I HN 0.180 nan 8.210 nan 0.000 0.523 60 N N 3.795 122.769 118.700 0.456 0.000 2.530 60 N HA -0.001 4.742 4.740 0.004 0.000 0.273 60 N C 1.014 176.786 175.510 0.436 0.000 1.173 60 N CA -0.034 53.277 53.050 0.436 0.000 0.967 60 N CB 1.262 39.987 38.487 0.397 0.000 1.109 60 N HN 0.705 nan 8.380 nan 0.000 0.453 61 S N 3.250 119.148 115.700 0.330 0.000 2.481 61 S HA -0.085 4.387 4.470 0.004 0.000 0.231 61 S C 1.738 176.338 174.600 0.002 0.000 0.996 61 S CA 0.324 58.657 58.200 0.222 0.000 0.942 61 S CB 0.007 63.391 63.200 0.307 0.000 0.768 61 S HN 0.696 nan 8.310 nan 0.000 0.520 62 R N 0.222 120.627 120.500 -0.157 0.000 2.115 62 R HA -0.053 4.289 4.340 0.004 0.000 0.230 62 R C 1.007 176.869 176.300 -0.731 0.000 1.111 62 R CA 1.710 57.479 56.100 -0.552 0.000 0.976 62 R CB -0.141 29.590 30.300 -0.947 0.000 0.870 62 R HN 0.658 nan 8.270 nan 0.000 0.445 63 Y N -4.148 115.969 120.300 -0.304 0.000 2.452 63 Y HA 0.207 4.759 4.550 0.004 0.000 0.262 63 Y C 1.048 176.463 175.900 -0.807 0.000 1.089 63 Y CA -0.747 56.945 58.100 -0.679 0.000 1.262 63 Y CB -0.030 37.770 38.460 -1.101 0.000 1.236 63 Y HN 0.004 nan 8.280 nan 0.000 0.512 64 W N 0.205 121.579 121.300 0.125 0.000 2.699 64 W HA 0.319 4.982 4.660 0.004 0.000 0.265 64 W C 0.488 177.007 176.519 -0.001 0.000 1.210 64 W CA -0.037 57.338 57.345 0.050 0.000 1.414 64 W CB 0.235 29.741 29.460 0.078 0.000 1.043 64 W HN 0.006 nan 8.180 nan 0.000 0.599 65 c N -0.277 118.436 118.600 0.189 0.000 2.994 65 c HA 0.676 5.248 4.570 0.004 0.000 0.304 65 c C -0.576 173.514 174.090 -0.001 0.000 1.273 65 c CA -1.331 55.038 56.329 0.067 0.000 1.537 65 c CB 0.965 43.498 42.510 0.038 0.000 2.001 65 c HN 0.173 nan 8.230 nan 0.000 0.471 66 N N 1.021 119.699 118.700 -0.035 0.000 2.419 66 N HA 0.471 5.213 4.740 0.004 0.000 0.277 66 N C 0.044 175.519 175.510 -0.058 0.000 1.006 66 N CA -0.076 52.953 53.050 -0.037 0.000 0.923 66 N CB 1.044 39.516 38.487 -0.025 0.000 1.140 66 N HN 0.863 nan 8.380 nan 0.000 0.488 67 D N 1.990 122.375 120.400 -0.024 0.000 2.503 67 D HA 0.191 4.834 4.640 0.004 0.000 0.218 67 D C 1.140 177.454 176.300 0.024 0.000 1.183 67 D CA 0.173 54.169 54.000 -0.006 0.000 0.827 67 D CB -0.409 40.435 40.800 0.075 0.000 1.034 67 D HN 0.683 nan 8.370 nan 0.000 0.510 68 G N 2.062 110.869 108.800 0.012 0.000 2.228 68 G HA2 -0.422 3.540 3.960 0.004 0.000 0.270 68 G HA3 -0.422 3.540 3.960 0.004 0.000 0.270 68 G C 0.847 175.760 174.900 0.022 0.000 0.976 68 G CA 1.044 46.152 45.100 0.012 0.000 0.636 68 G HN 0.640 nan 8.290 nan 0.000 0.542 69 K N -0.612 119.813 120.400 0.041 0.000 2.506 69 K HA 0.416 4.739 4.320 0.004 0.000 0.204 69 K C -0.133 176.504 176.600 0.062 0.000 1.045 69 K CA 0.120 56.436 56.287 0.047 0.000 1.074 69 K CB 0.596 33.126 32.500 0.050 0.000 0.842 69 K HN 0.149 nan 8.250 nan 0.000 0.514 70 T N 3.601 118.183 114.554 0.047 0.000 2.772 70 T HA 0.322 4.674 4.350 0.004 0.000 0.288 70 T C -2.700 171.993 174.700 -0.012 0.000 0.994 70 T CA -1.683 60.435 62.100 0.031 0.000 0.951 70 T CB 1.503 70.383 68.868 0.021 0.000 0.933 70 T HN 0.018 nan 8.240 nan 0.000 0.447 71 P HA 0.208 nan 4.420 nan 0.000 0.264 71 P C 1.102 178.368 177.300 -0.057 0.000 1.193 71 P CA 0.516 63.600 63.100 -0.026 0.000 0.763 71 P CB 0.228 31.919 31.700 -0.016 0.000 0.810 72 G N 2.022 110.791 108.800 -0.052 0.000 2.269 72 G HA2 -0.201 3.762 3.960 0.004 0.000 0.277 72 G HA3 -0.201 3.762 3.960 0.004 0.000 0.277 72 G C 0.540 175.377 174.900 -0.105 0.000 1.008 72 G CA 0.194 45.254 45.100 -0.066 0.000 0.774 72 G HN 0.867 nan 8.290 nan 0.000 0.511 73 A N -1.202 121.548 122.820 -0.115 0.000 2.332 73 A HA 0.820 5.143 4.320 0.004 0.000 0.258 73 A C 0.871 178.372 177.584 -0.139 0.000 1.087 73 A CA 0.362 52.298 52.037 -0.168 0.000 0.802 73 A CB 0.933 19.848 19.000 -0.142 0.000 1.042 73 A HN 1.811 nan 8.150 nan 0.000 0.489 74 V N -1.181 118.626 119.914 -0.178 0.000 3.204 74 V HA 0.768 4.891 4.120 0.004 0.000 0.316 74 V C -0.260 175.738 176.094 -0.159 0.000 1.160 74 V CA -0.851 61.359 62.300 -0.149 0.000 1.044 74 V CB 1.987 33.718 31.823 -0.153 0.000 1.136 74 V HN 0.830 nan 8.190 nan 0.000 0.455 75 N N -0.120 118.474 118.700 -0.177 0.000 2.752 75 N HA 0.517 5.260 4.740 0.004 0.000 0.260 75 N C 0.469 175.751 175.510 -0.380 0.000 1.562 75 N CA 0.230 53.167 53.050 -0.189 0.000 0.788 75 N CB 1.023 39.432 38.487 -0.130 0.000 1.192 75 N HN 1.005 nan 8.380 nan 0.000 0.503 76 A N 0.203 122.850 122.820 -0.287 0.000 1.972 76 A HA -0.088 4.235 4.320 0.004 0.000 0.219 76 A C 1.861 179.358 177.584 -0.146 0.000 1.169 76 A CA 1.171 53.054 52.037 -0.257 0.000 0.635 76 A CB -0.435 18.457 19.000 -0.179 0.000 0.810 76 A HN 0.644 nan 8.150 nan 0.000 0.446 77 c N -1.809 116.813 118.600 0.037 0.000 2.562 77 c HA 0.216 4.788 4.570 0.004 0.000 0.266 77 c C 0.603 174.761 174.090 0.114 0.000 1.382 77 c CA 0.111 56.520 56.329 0.133 0.000 1.742 77 c CB -1.936 40.687 42.510 0.189 0.000 1.812 77 c HN 0.802 nan 8.230 nan 0.000 0.559 78 H N -0.770 118.353 119.070 0.088 0.000 2.677 78 H HA -0.137 4.421 4.556 0.004 0.000 0.321 78 H C -0.458 174.894 175.328 0.041 0.000 1.171 78 H CA 0.500 56.579 56.048 0.051 0.000 1.139 78 H CB -1.672 28.115 29.762 0.042 0.000 1.515 78 H HN 0.466 nan 8.280 nan 0.000 0.423 79 L N -0.394 120.878 121.223 0.082 0.000 2.424 79 L HA 0.461 4.803 4.340 0.004 0.000 0.258 79 L C 0.268 177.143 176.870 0.009 0.000 0.995 79 L CA -0.983 53.889 54.840 0.053 0.000 0.821 79 L CB 2.209 44.300 42.059 0.054 0.000 1.383 79 L HN 0.237 nan 8.230 nan 0.000 0.410 80 S N -0.384 115.309 115.700 -0.011 0.000 2.565 80 S HA 0.086 4.559 4.470 0.004 0.000 0.276 80 S C 1.072 175.605 174.600 -0.113 0.000 1.326 80 S CA -0.654 57.514 58.200 -0.052 0.000 1.045 80 S CB 1.022 64.198 63.200 -0.040 0.000 0.918 80 S HN 0.714 nan 8.310 nan 0.000 0.505 81 c N 3.460 121.920 118.600 -0.235 0.000 2.409 81 c HA -0.029 4.544 4.570 0.004 0.000 0.284 81 c C 3.032 176.890 174.090 -0.387 0.000 1.354 81 c CA 1.053 57.086 56.329 -0.494 0.000 1.787 81 c CB -1.903 39.907 42.510 -1.167 0.000 1.900 81 c HN 1.006 nan 8.230 nan 0.000 0.520 82 S N 1.115 116.688 115.700 -0.210 0.000 2.400 82 S HA -0.147 4.325 4.470 0.004 0.000 0.232 82 S C 2.001 176.581 174.600 -0.034 0.000 1.025 82 S CA 1.528 59.679 58.200 -0.082 0.000 0.993 82 S CB -0.250 62.925 63.200 -0.041 0.000 0.808 82 S HN 0.646 nan 8.310 nan 0.000 0.478 83 A N 0.880 123.680 122.820 -0.034 0.000 2.070 83 A HA 0.162 4.485 4.320 0.004 0.000 0.220 83 A C 1.880 179.477 177.584 0.021 0.000 1.159 83 A CA 0.956 52.994 52.037 0.001 0.000 0.656 83 A CB -0.508 18.497 19.000 0.007 0.000 0.800 83 A HN 0.614 nan 8.150 nan 0.000 0.453 84 L N -0.924 120.310 121.223 0.019 0.000 2.611 84 L HA 0.192 4.534 4.340 0.004 0.000 0.229 84 L C 0.956 177.889 176.870 0.104 0.000 1.137 84 L CA 0.081 54.967 54.840 0.076 0.000 0.901 84 L CB -0.037 42.096 42.059 0.123 0.000 1.098 84 L HN 0.326 nan 8.230 nan 0.000 0.456 85 L N -0.892 120.380 121.223 0.082 0.000 2.906 85 L HA 0.217 4.559 4.340 0.004 0.000 0.255 85 L C 0.500 177.408 176.870 0.063 0.000 1.166 85 L CA -0.109 54.789 54.840 0.096 0.000 0.977 85 L CB 0.325 42.456 42.059 0.119 0.000 1.313 85 L HN 0.283 nan 8.230 nan 0.000 0.549 86 Q N 0.094 119.924 119.800 0.050 0.000 2.368 86 Q HA 0.033 4.375 4.340 0.004 0.000 0.237 86 Q C 0.154 176.182 176.000 0.046 0.000 0.987 86 Q CA -0.443 55.383 55.803 0.038 0.000 0.896 86 Q CB 1.360 30.117 28.738 0.032 0.000 1.241 86 Q HN 0.008 nan 8.270 nan 0.000 0.485 87 D N 0.364 120.780 120.400 0.027 0.000 2.144 87 D HA -0.114 4.528 4.640 0.004 0.000 0.200 87 D C 0.248 176.586 176.300 0.065 0.000 0.978 87 D CA 0.973 54.981 54.000 0.013 0.000 0.833 87 D CB 0.039 40.812 40.800 -0.045 0.000 0.961 87 D HN 0.391 nan 8.370 nan 0.000 0.470 88 N N 1.165 119.896 118.700 0.052 0.000 2.442 88 N HA 0.007 4.750 4.740 0.004 0.000 0.265 88 N C 0.844 176.400 175.510 0.077 0.000 1.138 88 N CA -0.070 53.024 53.050 0.072 0.000 0.956 88 N CB 0.853 39.362 38.487 0.037 0.000 1.067 88 N HN 0.123 nan 8.380 nan 0.000 0.474 89 I N 1.398 122.024 120.570 0.092 0.000 3.810 89 I HA 0.205 4.378 4.170 0.004 0.000 0.322 89 I C 1.556 177.673 176.117 -0.000 0.000 1.288 89 I CA -0.340 60.975 61.300 0.026 0.000 1.143 89 I CB 0.048 38.012 38.000 -0.061 0.000 1.012 89 I HN 0.346 nan 8.210 nan 0.000 0.423 90 A N 1.990 124.813 122.820 0.004 0.000 1.883 90 A HA -0.219 4.103 4.320 0.004 0.000 0.217 90 A C 1.944 179.520 177.584 -0.014 0.000 1.186 90 A CA 2.271 54.298 52.037 -0.016 0.000 0.624 90 A CB -0.589 18.405 19.000 -0.010 0.000 0.822 90 A HN 0.501 nan 8.150 nan 0.000 0.444 91 D N -0.108 120.297 120.400 0.008 0.000 2.144 91 D HA -0.023 4.619 4.640 0.004 0.000 0.200 91 D C 2.228 178.550 176.300 0.035 0.000 0.978 91 D CA 1.416 55.427 54.000 0.019 0.000 0.833 91 D CB -0.428 40.389 40.800 0.028 0.000 0.961 91 D HN 0.440 nan 8.370 nan 0.000 0.470 92 A N 0.700 123.555 122.820 0.057 0.000 1.933 92 A HA -0.120 4.203 4.320 0.004 0.000 0.218 92 A C 2.526 180.198 177.584 0.147 0.000 1.175 92 A CA 1.010 53.125 52.037 0.130 0.000 0.628 92 A CB -0.663 18.404 19.000 0.112 0.000 0.814 92 A HN 0.140 nan 8.150 nan 0.000 0.444 93 V N -0.297 119.647 119.914 0.050 0.000 2.427 93 V HA -0.202 3.920 4.120 0.004 0.000 0.248 93 V C 3.031 178.990 176.094 -0.225 0.000 1.051 93 V CA 1.771 63.998 62.300 -0.121 0.000 1.048 93 V CB -1.008 30.710 31.823 -0.176 0.000 0.666 93 V HN 0.613 nan 8.190 nan 0.000 0.456 94 A N -1.279 121.464 122.820 -0.128 0.000 1.902 94 A HA -0.286 4.036 4.320 0.004 0.000 0.217 94 A C 2.407 179.939 177.584 -0.086 0.000 1.181 94 A CA 2.120 54.087 52.037 -0.116 0.000 0.623 94 A CB -1.148 17.826 19.000 -0.044 0.000 0.818 94 A HN 0.594 nan 8.150 nan 0.000 0.443 95 c N -0.885 117.696 118.600 -0.031 0.000 2.446 95 c HA 0.174 4.746 4.570 0.004 0.000 0.277 95 c C 3.189 177.223 174.090 -0.093 0.000 1.275 95 c CA 1.028 57.356 56.329 -0.002 0.000 1.727 95 c CB -1.273 41.280 42.510 0.071 0.000 2.010 95 c HN 0.674 nan 8.230 nan 0.000 0.486 96 A N 0.177 122.923 122.820 -0.122 0.000 1.978 96 A HA -0.194 4.128 4.320 0.004 0.000 0.220 96 A C 2.179 179.676 177.584 -0.144 0.000 1.170 96 A CA 1.845 53.783 52.037 -0.165 0.000 0.636 96 A CB -0.530 18.081 19.000 -0.648 0.000 0.810 96 A HN 0.772 nan 8.150 nan 0.000 0.448 97 K N -0.985 119.235 120.400 -0.299 0.000 2.057 97 K HA -0.131 4.192 4.320 0.004 0.000 0.206 97 K C 2.315 178.909 176.600 -0.010 0.000 1.050 97 K CA 1.370 57.463 56.287 -0.324 0.000 0.935 97 K CB -0.123 31.923 32.500 -0.756 0.000 0.715 97 K HN 0.348 nan 8.250 nan 0.000 0.439 98 R N 1.387 121.865 120.500 -0.037 0.000 2.081 98 R HA -0.106 4.236 4.340 0.004 0.000 0.235 98 R C 1.849 178.133 176.300 -0.028 0.000 1.131 98 R CA 1.415 57.546 56.100 0.051 0.000 0.960 98 R CB -0.803 29.564 30.300 0.111 0.000 0.856 98 R HN -0.039 nan 8.270 nan 0.000 0.436 99 V N 0.733 120.440 119.914 -0.345 0.000 2.287 99 V HA -0.249 3.873 4.120 0.004 0.000 0.248 99 V C 2.311 178.234 176.094 -0.284 0.000 1.053 99 V CA 1.924 63.754 62.300 -0.783 0.000 1.027 99 V CB -0.706 30.426 31.823 -1.151 0.000 0.646 99 V HN 0.474 nan 8.190 nan 0.000 0.447 100 V N -1.362 118.523 119.914 -0.049 0.000 3.141 100 V HA -0.077 4.045 4.120 0.004 0.000 0.265 100 V C 2.217 178.356 176.094 0.075 0.000 1.126 100 V CA 1.383 63.714 62.300 0.052 0.000 1.141 100 V CB -1.040 30.901 31.823 0.197 0.000 0.743 100 V HN 0.426 nan 8.190 nan 0.000 0.492 101 R N 0.383 120.951 120.500 0.113 0.000 2.235 101 R HA 0.045 4.388 4.340 0.004 0.000 0.213 101 R C 0.453 176.791 176.300 0.062 0.000 1.059 101 R CA 0.639 56.799 56.100 0.100 0.000 0.997 101 R CB -0.216 30.165 30.300 0.135 0.000 0.884 101 R HN 0.539 nan 8.270 nan 0.000 0.462 102 D N -0.161 120.278 120.400 0.065 0.000 2.360 102 D HA 0.042 4.685 4.640 0.004 0.000 0.242 102 D C -1.424 174.879 176.300 0.006 0.000 1.184 102 D CA -1.746 52.289 54.000 0.058 0.000 0.930 102 D CB 0.506 41.378 40.800 0.120 0.000 1.161 102 D HN -0.231 nan 8.370 nan 0.000 0.447 103 P HA -0.221 nan 4.420 nan 0.000 0.217 103 P C 1.014 178.290 177.300 -0.040 0.000 1.162 103 P CA 1.733 64.820 63.100 -0.022 0.000 0.901 103 P CB 0.187 31.874 31.700 -0.021 0.000 0.793 104 Q N -1.267 118.502 119.800 -0.051 0.000 2.226 104 Q HA 0.001 4.343 4.340 0.004 0.000 0.204 104 Q C 1.477 177.411 176.000 -0.110 0.000 0.975 104 Q CA 0.957 56.717 55.803 -0.072 0.000 0.866 104 Q CB -0.581 28.108 28.738 -0.081 0.000 0.915 104 Q HN 0.294 nan 8.270 nan 0.000 0.440 105 G N 1.077 109.810 108.800 -0.112 0.000 2.547 105 G HA2 -0.370 3.593 3.960 0.004 0.000 0.271 105 G HA3 -0.370 3.593 3.960 0.004 0.000 0.271 105 G C 0.472 175.245 174.900 -0.213 0.000 1.209 105 G CA 0.077 45.089 45.100 -0.147 0.000 0.959 105 G HN 0.320 nan 8.290 nan 0.000 0.563 106 I N 1.740 122.076 120.570 -0.390 0.000 2.530 106 I HA -0.015 4.158 4.170 0.004 0.000 0.257 106 I C 2.595 178.426 176.117 -0.477 0.000 1.179 106 I CA 1.913 62.849 61.300 -0.607 0.000 1.440 106 I CB -0.299 36.931 38.000 -1.284 0.000 1.087 106 I HN 0.490 nan 8.210 nan 0.000 0.440 107 R N 0.098 120.390 120.500 -0.346 0.000 2.328 107 R HA 0.009 4.352 4.340 0.004 0.000 0.207 107 R C 2.256 178.564 176.300 0.014 0.000 1.056 107 R CA 0.762 56.837 56.100 -0.042 0.000 1.016 107 R CB -0.409 29.893 30.300 0.004 0.000 0.872 107 R HN 0.450 nan 8.270 nan 0.000 0.471 108 A N 0.745 123.498 122.820 -0.112 0.000 1.986 108 A HA -0.148 4.174 4.320 0.004 0.000 0.220 108 A C 0.375 177.826 177.584 -0.221 0.000 1.171 108 A CA 0.758 52.633 52.037 -0.270 0.000 0.640 108 A CB -0.246 18.381 19.000 -0.621 0.000 0.811 108 A HN 0.304 nan 8.150 nan 0.000 0.451 109 W N 0.135 121.440 121.300 0.008 0.000 2.332 109 W HA 0.368 5.030 4.660 0.004 0.000 0.306 109 W C 0.772 177.375 176.519 0.140 0.000 1.149 109 W CA -0.788 56.609 57.345 0.086 0.000 1.271 109 W CB 0.976 30.502 29.460 0.111 0.000 1.243 109 W HN 0.001 nan 8.180 nan 0.000 0.459 110 V N 3.959 124.042 119.914 0.282 0.000 2.392 110 V HA -0.342 3.780 4.120 0.004 0.000 0.249 110 V C 2.342 178.553 176.094 0.195 0.000 1.059 110 V CA 2.596 65.015 62.300 0.198 0.000 1.051 110 V CB -1.033 30.865 31.823 0.124 0.000 0.658 110 V HN 0.732 nan 8.190 nan 0.000 0.455 111 A N -1.030 121.930 122.820 0.233 0.000 1.978 111 A HA -0.299 4.023 4.320 0.004 0.000 0.220 111 A C 1.944 179.597 177.584 0.116 0.000 1.170 111 A CA 2.020 54.147 52.037 0.150 0.000 0.636 111 A CB -0.892 18.232 19.000 0.207 0.000 0.810 111 A HN 0.771 nan 8.150 nan 0.000 0.448 112 W N 0.541 121.885 121.300 0.073 0.000 2.381 112 W HA -0.165 4.498 4.660 0.004 0.000 0.301 112 W C 2.282 178.784 176.519 -0.028 0.000 1.205 112 W CA 1.891 59.240 57.345 0.006 0.000 1.285 112 W CB -0.119 29.357 29.460 0.026 0.000 1.133 112 W HN 0.251 nan 8.180 nan 0.000 0.521 113 R N 0.229 120.841 120.500 0.186 0.000 2.073 113 R HA -0.187 4.155 4.340 0.004 0.000 0.234 113 R C 2.001 178.174 176.300 -0.211 0.000 1.134 113 R CA 2.008 58.092 56.100 -0.026 0.000 0.952 113 R CB -0.725 29.652 30.300 0.128 0.000 0.850 113 R HN 0.184 nan 8.270 nan 0.000 0.433 114 N N 0.141 118.745 118.700 -0.160 0.000 2.142 114 N HA -0.109 4.634 4.740 0.004 0.000 0.186 114 N C 1.208 176.497 175.510 -0.368 0.000 1.023 114 N CA 1.216 54.133 53.050 -0.221 0.000 0.852 114 N CB 0.036 38.416 38.487 -0.178 0.000 0.998 114 N HN 0.220 nan 8.380 nan 0.000 0.424 115 R N -1.043 119.166 120.500 -0.485 0.000 2.437 115 R HA 0.359 4.701 4.340 0.004 0.000 0.257 115 R C 0.892 176.878 176.300 -0.522 0.000 0.927 115 R CA 0.091 55.783 56.100 -0.679 0.000 1.078 115 R CB -0.205 29.246 30.300 -1.415 0.000 1.161 115 R HN 0.242 nan 8.270 nan 0.000 0.529 116 c N 0.094 118.320 118.600 -0.624 0.000 2.878 116 c HA 0.177 4.749 4.570 0.004 0.000 0.490 116 c C 1.201 174.772 174.090 -0.865 0.000 1.339 116 c CA -0.346 55.569 56.329 -0.689 0.000 2.353 116 c CB 0.099 42.085 42.510 -0.874 0.000 3.174 116 c HN 0.418 nan 8.230 nan 0.000 0.569 117 Q N 2.253 121.263 119.800 -1.317 0.000 2.263 117 Q HA 0.012 4.355 4.340 0.004 0.000 0.289 117 Q C 0.011 175.751 176.000 -0.432 0.000 1.061 117 Q CA 0.980 56.162 55.803 -1.035 0.000 0.927 117 Q CB -0.216 27.991 28.738 -0.886 0.000 1.154 117 Q HN 0.673 nan 8.270 nan 0.000 0.378 118 N N 1.766 120.322 118.700 -0.241 0.000 2.714 118 N HA -0.225 4.517 4.740 0.004 0.000 0.250 118 N C -1.049 174.390 175.510 -0.118 0.000 1.117 118 N CA 0.471 53.446 53.050 -0.125 0.000 0.719 118 N CB -0.353 38.072 38.487 -0.102 0.000 1.081 118 N HN 0.538 nan 8.380 nan 0.000 0.557 119 R N 0.547 120.966 120.500 -0.135 0.000 2.828 119 R HA 0.275 4.618 4.340 0.004 0.000 0.264 119 R C -0.461 175.830 176.300 -0.014 0.000 1.022 119 R CA -0.722 55.329 56.100 -0.081 0.000 1.021 119 R CB 0.671 30.909 30.300 -0.104 0.000 1.163 119 R HN 0.014 nan 8.270 nan 0.000 0.494 120 D N 2.151 122.560 120.400 0.016 0.000 2.402 120 D HA 0.059 4.701 4.640 0.004 0.000 0.235 120 D C 0.814 177.173 176.300 0.099 0.000 1.226 120 D CA -0.142 53.883 54.000 0.041 0.000 0.918 120 D CB 0.780 41.592 40.800 0.020 0.000 1.043 120 D HN 0.346 nan 8.370 nan 0.000 0.506 121 V N 1.949 121.955 119.914 0.153 0.000 3.596 121 V HA 0.201 4.323 4.120 0.004 0.000 0.289 121 V C 1.885 178.149 176.094 0.284 0.000 1.336 121 V CA -0.081 62.414 62.300 0.326 0.000 1.137 121 V CB -0.440 31.579 31.823 0.328 0.000 0.966 121 V HN 0.251 nan 8.190 nan 0.000 0.428 122 R N 1.986 122.566 120.500 0.133 0.000 2.105 122 R HA -0.196 4.146 4.340 0.004 0.000 0.239 122 R C 2.419 178.753 176.300 0.056 0.000 1.135 122 R CA 2.080 58.236 56.100 0.093 0.000 0.967 122 R CB -0.507 29.823 30.300 0.051 0.000 0.861 122 R HN 0.850 nan 8.270 nan 0.000 0.442 123 Q N 0.041 119.819 119.800 -0.037 0.000 2.308 123 Q HA -0.230 4.112 4.340 0.004 0.000 0.209 123 Q C 1.057 176.954 176.000 -0.172 0.000 0.985 123 Q CA 1.641 57.355 55.803 -0.149 0.000 0.881 123 Q CB -0.364 28.211 28.738 -0.271 0.000 0.917 123 Q HN 0.473 nan 8.270 nan 0.000 0.443 124 Y N 1.082 121.429 120.300 0.079 0.000 2.373 124 Y HA -0.061 4.490 4.550 0.003 0.000 0.293 124 Y C 2.295 178.231 175.900 0.060 0.000 1.129 124 Y CA 1.207 59.362 58.100 0.090 0.000 1.226 124 Y CB 0.366 38.902 38.460 0.128 0.000 1.000 124 Y HN 0.225 nan 8.280 nan 0.000 0.549 125 V N -3.502 116.517 119.914 0.174 0.000 3.528 125 V HA 0.213 4.335 4.120 0.004 0.000 0.294 125 V C 0.252 176.385 176.094 0.064 0.000 1.404 125 V CA -0.378 61.987 62.300 0.109 0.000 1.065 125 V CB -0.209 31.679 31.823 0.109 0.000 0.904 125 V HN -0.042 nan 8.190 nan 0.000 0.435 126 Q N 1.950 121.779 119.800 0.048 0.000 2.300 126 Q HA 0.400 4.742 4.340 0.004 0.000 0.280 126 Q C 1.423 177.435 176.000 0.020 0.000 1.033 126 Q CA 1.275 57.094 55.803 0.027 0.000 0.903 126 Q CB 0.594 29.338 28.738 0.011 0.000 1.195 126 Q HN 0.957 nan 8.270 nan 0.000 0.386 127 G N 1.729 110.540 108.800 0.018 0.000 2.179 127 G HA2 -0.320 3.642 3.960 0.004 0.000 0.260 127 G HA3 -0.320 3.642 3.960 0.004 0.000 0.260 127 G C 0.710 175.619 174.900 0.015 0.000 0.977 127 G CA 0.233 45.341 45.100 0.014 0.000 0.641 127 G HN 0.660 nan 8.290 nan 0.000 0.533 128 c N 0.715 119.327 118.600 0.019 0.000 2.697 128 c HA 0.553 5.125 4.570 0.004 0.000 0.267 128 c C 2.297 176.397 174.090 0.016 0.000 1.278 128 c CA 0.452 56.791 56.329 0.016 0.000 1.708 128 c CB -0.903 41.618 42.510 0.018 0.000 1.860 128 c HN 2.072 nan 8.230 nan 0.000 0.589 129 G N 1.394 110.205 108.800 0.018 0.000 2.176 129 G HA2 -0.162 3.800 3.960 0.004 0.000 0.252 129 G HA3 -0.162 3.800 3.960 0.004 0.000 0.252 129 G C 0.036 174.947 174.900 0.019 0.000 1.024 129 G CA 0.636 45.746 45.100 0.017 0.000 0.755 129 G HN 0.923 nan 8.290 nan 0.000 0.507 130 V N 0.000 119.929 119.914 0.025 0.000 2.409 130 V HA 0.000 4.122 4.120 0.004 0.000 0.244 130 V CA 0.000 62.318 62.300 0.030 0.000 1.235 130 V CB 0.000 31.843 31.823 0.034 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556