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 2mea_1_B DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGFFQIN 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.557 176.600 -0.072 0.000 0.988 1 K CA 0.000 56.218 56.287 -0.116 0.000 0.838 1 K CB 0.000 32.335 32.500 -0.275 0.000 1.064 2 V N 2.832 122.707 119.914 -0.064 0.000 2.333 2 V HA 0.374 4.494 4.120 -0.000 0.000 0.274 2 V C -0.375 175.721 176.094 0.004 0.000 1.028 2 V CA -0.502 61.821 62.300 0.037 0.000 0.851 2 V CB -0.077 31.773 31.823 0.045 0.000 1.000 2 V HN 0.571 nan 8.190 nan 0.000 0.456 3 F N 2.672 122.593 119.950 -0.048 0.000 2.450 3 F HA 0.257 4.784 4.527 -0.001 0.000 0.339 3 F C 0.984 176.741 175.800 -0.072 0.000 1.146 3 F CA 0.188 58.118 58.000 -0.117 0.000 1.267 3 F CB 0.585 39.431 39.000 -0.257 0.000 1.178 3 F HN 0.459 nan 8.300 nan 0.000 0.585 4 E N 2.921 123.183 120.200 0.103 0.000 2.313 4 E HA 0.131 4.480 4.350 -0.000 0.000 0.272 4 E C 1.069 177.619 176.600 -0.084 0.000 1.038 4 E CA -0.413 56.009 56.400 0.037 0.000 0.863 4 E CB 1.100 30.806 29.700 0.010 0.000 1.060 4 E HN 0.706 nan 8.360 nan 0.000 0.402 5 R N 2.553 122.984 120.500 -0.116 0.000 2.154 5 R HA -0.225 4.115 4.340 -0.000 0.000 0.236 5 R C 2.050 178.220 176.300 -0.218 0.000 1.121 5 R CA 2.788 58.718 56.100 -0.282 0.000 0.915 5 R CB -0.679 29.605 30.300 -0.026 0.000 0.856 5 R HN 0.689 nan 8.270 nan 0.000 0.431 6 c N 0.484 119.031 118.600 -0.089 0.000 2.432 6 c HA -0.031 4.539 4.570 -0.000 0.000 0.280 6 c C 2.517 176.571 174.090 -0.060 0.000 1.353 6 c CA 0.642 56.936 56.329 -0.059 0.000 1.766 6 c CB -0.926 41.570 42.510 -0.023 0.000 1.924 6 c HN 0.654 nan 8.230 nan 0.000 0.509 7 E N 0.687 120.863 120.200 -0.040 0.000 2.072 7 E HA -0.220 4.130 4.350 -0.000 0.000 0.191 7 E C 2.061 178.654 176.600 -0.012 0.000 0.985 7 E CA 1.039 57.451 56.400 0.021 0.000 0.801 7 E CB -0.159 29.596 29.700 0.093 0.000 0.750 7 E HN 0.506 nan 8.360 nan 0.000 0.452 8 L N 0.898 122.027 121.223 -0.156 0.000 2.093 8 L HA -0.022 4.317 4.340 -0.000 0.000 0.208 8 L C 2.253 178.918 176.870 -0.341 0.000 1.085 8 L CA 2.038 56.564 54.840 -0.525 0.000 0.755 8 L CB -0.740 40.839 42.059 -0.800 0.000 0.904 8 L HN 0.162 nan 8.230 nan 0.000 0.435 9 A N -0.170 122.523 122.820 -0.212 0.000 1.883 9 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 9 A C 2.411 179.950 177.584 -0.076 0.000 1.186 9 A CA 1.915 53.889 52.037 -0.104 0.000 0.624 9 A CB -0.543 18.429 19.000 -0.048 0.000 0.822 9 A HN 0.515 nan 8.150 nan 0.000 0.444 10 R N -0.957 119.503 120.500 -0.068 0.000 2.081 10 R HA -0.080 4.260 4.340 -0.000 0.000 0.235 10 R C 2.275 178.539 176.300 -0.059 0.000 1.131 10 R CA 1.777 57.852 56.100 -0.043 0.000 0.960 10 R CB -0.801 29.484 30.300 -0.026 0.000 0.856 10 R HN 0.555 nan 8.270 nan 0.000 0.436 11 T N 1.816 116.312 114.554 -0.096 0.000 2.708 11 T HA -0.082 4.268 4.350 -0.000 0.000 0.266 11 T C 1.944 176.562 174.700 -0.136 0.000 1.037 11 T CA 1.038 63.069 62.100 -0.114 0.000 1.146 11 T CB -0.194 68.574 68.868 -0.167 0.000 0.865 11 T HN 0.120 nan 8.240 nan 0.000 0.435 12 L N 0.668 121.788 121.223 -0.171 0.000 2.083 12 L HA -0.100 4.240 4.340 -0.000 0.000 0.209 12 L C 2.729 179.538 176.870 -0.102 0.000 1.083 12 L CA 1.341 56.091 54.840 -0.150 0.000 0.752 12 L CB -0.478 41.508 42.059 -0.123 0.000 0.899 12 L HN 0.231 nan 8.230 nan 0.000 0.433 13 K N 0.300 120.666 120.400 -0.057 0.000 2.097 13 K HA -0.154 4.166 4.320 -0.000 0.000 0.205 13 K C 2.285 178.870 176.600 -0.024 0.000 1.050 13 K CA 1.078 57.353 56.287 -0.019 0.000 0.938 13 K CB 0.084 32.584 32.500 0.001 0.000 0.718 13 K HN 0.186 nan 8.250 nan 0.000 0.442 14 R N 0.222 120.699 120.500 -0.037 0.000 2.115 14 R HA -0.009 4.331 4.340 -0.000 0.000 0.230 14 R C 1.679 177.956 176.300 -0.039 0.000 1.111 14 R CA 0.901 56.983 56.100 -0.030 0.000 0.976 14 R CB -0.073 30.208 30.300 -0.031 0.000 0.870 14 R HN 0.211 nan 8.270 nan 0.000 0.445 15 L N 0.277 121.460 121.223 -0.067 0.000 2.660 15 L HA 0.190 4.530 4.340 -0.000 0.000 0.238 15 L C 0.764 177.577 176.870 -0.095 0.000 1.161 15 L CA 0.089 54.879 54.840 -0.085 0.000 0.937 15 L CB -0.034 41.956 42.059 -0.114 0.000 1.122 15 L HN 0.370 nan 8.230 nan 0.000 0.435 16 G N 0.045 108.814 108.800 -0.052 0.000 2.249 16 G HA2 -0.299 3.660 3.960 -0.000 0.000 0.273 16 G HA3 -0.299 3.660 3.960 -0.000 0.000 0.273 16 G C 0.844 175.735 174.900 -0.014 0.000 1.036 16 G CA 0.270 45.365 45.100 -0.008 0.000 0.824 16 G HN 0.232 nan 8.290 nan 0.000 0.504 17 M N -0.221 119.322 119.600 -0.094 0.000 2.476 17 M HA 0.113 4.593 4.480 -0.000 0.000 0.262 17 M C 0.967 177.367 176.300 0.167 0.000 1.111 17 M CA 0.286 55.479 55.300 -0.178 0.000 1.127 17 M CB -0.373 31.877 32.600 -0.584 0.000 1.376 17 M HN 0.295 nan 8.290 nan 0.000 0.465 18 D N 1.119 121.614 120.400 0.159 0.000 2.349 18 D HA 0.291 4.931 4.640 -0.000 0.000 0.266 18 D C 1.175 177.605 176.300 0.218 0.000 1.293 18 D CA 1.361 55.492 54.000 0.219 0.000 0.926 18 D CB 0.120 41.000 40.800 0.134 0.000 1.090 18 D HN 0.562 nan 8.370 nan 0.000 0.502 19 G N 3.599 112.552 108.800 0.256 0.000 2.176 19 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.253 19 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.253 19 G C 0.273 175.284 174.900 0.184 0.000 0.979 19 G CA 0.135 45.337 45.100 0.169 0.000 0.641 19 G HN 0.600 nan 8.290 nan 0.000 0.530 20 Y N 2.367 122.790 120.300 0.204 0.000 2.650 20 Y HA 0.356 4.906 4.550 0.000 0.000 0.331 20 Y C 1.506 177.496 175.900 0.150 0.000 1.165 20 Y CA 0.647 58.855 58.100 0.180 0.000 1.473 20 Y CB 0.367 38.962 38.460 0.225 0.000 1.224 20 Y HN 0.307 nan 8.280 nan 0.000 0.533 21 R N 3.891 124.151 120.500 -0.400 0.000 3.863 21 R HA -0.209 4.130 4.340 -0.000 0.000 0.313 21 R C 1.038 177.271 176.300 -0.111 0.000 1.202 21 R CA 1.032 56.975 56.100 -0.261 0.000 0.852 21 R CB -2.101 28.102 30.300 -0.163 0.000 1.292 21 R HN 1.489 nan 8.270 nan 0.000 0.519 22 G N -0.648 108.114 108.800 -0.062 0.000 2.179 22 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.260 22 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.260 22 G C 0.267 175.138 174.900 -0.049 0.000 0.977 22 G CA 0.268 45.342 45.100 -0.042 0.000 0.641 22 G HN 0.369 nan 8.290 nan 0.000 0.533 23 I N 2.707 123.239 120.570 -0.062 0.000 2.325 23 I HA 0.401 4.571 4.170 -0.000 0.000 0.291 23 I C 1.219 177.299 176.117 -0.061 0.000 1.019 23 I CA -0.170 60.996 61.300 -0.223 0.000 1.302 23 I CB 1.412 39.005 38.000 -0.678 0.000 1.401 23 I HN 0.321 nan 8.210 nan 0.000 0.485 24 S N 5.601 121.279 115.700 -0.038 0.000 2.593 24 S HA 0.127 4.597 4.470 -0.000 0.000 0.269 24 S C 0.939 175.646 174.600 0.178 0.000 1.334 24 S CA -0.746 57.507 58.200 0.087 0.000 1.015 24 S CB 1.282 64.529 63.200 0.079 0.000 0.912 24 S HN 0.622 nan 8.310 nan 0.000 0.541 25 L N 1.914 123.293 121.223 0.261 0.000 2.042 25 L HA -0.011 4.329 4.340 -0.000 0.000 0.210 25 L C 2.570 179.601 176.870 0.269 0.000 1.076 25 L CA 2.429 57.465 54.840 0.327 0.000 0.749 25 L CB -1.587 40.594 42.059 0.203 0.000 0.893 25 L HN 0.943 nan 8.230 nan 0.000 0.432 26 A N -0.720 122.218 122.820 0.196 0.000 1.978 26 A HA -0.223 4.097 4.320 -0.000 0.000 0.220 26 A C 2.145 179.823 177.584 0.156 0.000 1.170 26 A CA 1.877 54.036 52.037 0.203 0.000 0.636 26 A CB -0.758 18.366 19.000 0.206 0.000 0.810 26 A HN 0.654 nan 8.150 nan 0.000 0.448 27 N N -1.472 117.295 118.700 0.112 0.000 2.270 27 N HA -0.124 4.616 4.740 -0.000 0.000 0.181 27 N C 1.556 177.071 175.510 0.008 0.000 1.016 27 N CA 1.046 54.149 53.050 0.089 0.000 0.870 27 N CB -0.248 38.257 38.487 0.029 0.000 0.979 27 N HN 0.779 nan 8.380 nan 0.000 0.431 28 W N 0.916 122.230 121.300 0.023 0.000 2.418 28 W HA 0.065 4.726 4.660 0.002 0.000 0.292 28 W C 2.339 178.933 176.519 0.125 0.000 1.213 28 W CA 0.062 57.399 57.345 -0.013 0.000 1.283 28 W CB -0.032 29.450 29.460 0.035 0.000 1.119 28 W HN -0.021 nan 8.180 nan 0.000 0.542 29 M N -0.904 118.898 119.600 0.336 0.000 2.132 29 M HA -0.174 4.306 4.480 -0.000 0.000 0.263 29 M C 2.168 178.538 176.300 0.117 0.000 1.065 29 M CA 1.107 56.562 55.300 0.259 0.000 1.122 29 M CB -1.878 30.855 32.600 0.222 0.000 1.365 29 M HN 0.172 nan 8.290 nan 0.000 0.411 30 c N 0.624 119.111 118.600 -0.189 0.000 2.440 30 c HA -0.136 4.434 4.570 -0.000 0.000 0.278 30 c C 2.815 176.925 174.090 0.034 0.000 1.295 30 c CA 0.754 56.752 56.329 -0.551 0.000 1.738 30 c CB -1.225 40.943 42.510 -0.570 0.000 1.987 30 c HN 0.532 nan 8.230 nan 0.000 0.492 31 L N 2.142 123.460 121.223 0.158 0.000 1.994 31 L HA 0.070 4.410 4.340 -0.000 0.000 0.208 31 L C 2.657 179.629 176.870 0.171 0.000 1.071 31 L CA 2.703 57.632 54.840 0.149 0.000 0.745 31 L CB -1.029 40.950 42.059 -0.133 0.000 0.892 31 L HN 0.314 nan 8.230 nan 0.000 0.431 32 A N -0.398 122.610 122.820 0.313 0.000 1.908 32 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 32 A C 2.424 180.101 177.584 0.155 0.000 1.181 32 A CA 2.005 54.259 52.037 0.362 0.000 0.627 32 A CB -0.745 18.597 19.000 0.569 0.000 0.818 32 A HN 0.465 nan 8.150 nan 0.000 0.445 33 K N -0.730 119.675 120.400 0.008 0.000 2.009 33 K HA -0.195 4.125 4.320 -0.000 0.000 0.210 33 K C 1.788 178.110 176.600 -0.463 0.000 1.049 33 K CA 1.917 57.895 56.287 -0.514 0.000 0.929 33 K CB -0.496 31.742 32.500 -0.437 0.000 0.714 33 K HN 0.685 nan 8.250 nan 0.000 0.440 34 W N 1.569 122.840 121.300 -0.047 0.000 2.467 34 W HA -0.018 4.642 4.660 -0.000 0.000 0.275 34 W C 2.269 178.796 176.519 0.013 0.000 1.239 34 W CA 0.113 57.450 57.345 -0.013 0.000 1.266 34 W CB 0.138 29.598 29.460 0.000 0.000 1.112 34 W HN 0.155 nan 8.180 nan 0.000 0.576 35 E N -0.319 119.997 120.200 0.193 0.000 2.051 35 E HA -0.103 4.247 4.350 -0.000 0.000 0.189 35 E C 1.970 178.641 176.600 0.119 0.000 0.979 35 E CA 1.872 58.370 56.400 0.164 0.000 0.803 35 E CB -0.495 29.281 29.700 0.126 0.000 0.761 35 E HN 0.319 nan 8.360 nan 0.000 0.451 36 S N -2.592 113.151 115.700 0.073 0.000 2.744 36 S HA 0.330 4.800 4.470 -0.000 0.000 0.265 36 S C 1.245 175.834 174.600 -0.018 0.000 1.065 36 S CA 0.460 58.699 58.200 0.065 0.000 1.191 36 S CB 1.088 64.373 63.200 0.141 0.000 1.150 36 S HN 0.258 nan 8.310 nan 0.000 0.646 37 G N 1.396 110.092 108.800 -0.174 0.000 2.160 37 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.244 37 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.244 37 G C 0.264 175.001 174.900 -0.271 0.000 1.022 37 G CA 0.065 44.939 45.100 -0.376 0.000 0.741 37 G HN 0.959 nan 8.290 nan 0.000 0.508 38 Y N -3.101 117.243 120.300 0.073 0.000 4.569 38 Y HA -0.194 4.356 4.550 0.000 0.000 0.237 38 Y C 0.806 176.770 175.900 0.106 0.000 1.090 38 Y CA 0.284 58.429 58.100 0.075 0.000 2.052 38 Y CB -2.263 36.225 38.460 0.045 0.000 1.621 38 Y HN 0.699 nan 8.280 nan 0.000 0.682 39 N N 1.143 119.981 118.700 0.231 0.000 2.439 39 N HA 0.265 5.005 4.740 -0.000 0.000 0.249 39 N C 1.074 176.716 175.510 0.220 0.000 1.003 39 N CA 0.487 53.646 53.050 0.182 0.000 0.942 39 N CB 1.139 39.694 38.487 0.114 0.000 1.115 39 N HN 0.265 nan 8.380 nan 0.000 0.505 40 T N 1.233 115.907 114.554 0.200 0.000 2.977 40 T HA -0.152 4.198 4.350 -0.000 0.000 0.271 40 T C 0.988 175.810 174.700 0.203 0.000 1.105 40 T CA 0.931 63.170 62.100 0.231 0.000 1.116 40 T CB -0.069 68.904 68.868 0.176 0.000 0.878 40 T HN 0.572 nan 8.240 nan 0.000 0.509 41 R N 1.270 121.860 120.500 0.150 0.000 2.552 41 R HA 0.709 5.048 4.340 -0.000 0.000 0.314 41 R C 0.466 176.842 176.300 0.126 0.000 1.041 41 R CA -0.525 55.657 56.100 0.137 0.000 1.076 41 R CB -1.157 29.202 30.300 0.098 0.000 1.290 41 R HN 0.337 nan 8.270 nan 0.000 0.563 42 A N 0.992 123.892 122.820 0.134 0.000 2.477 42 A HA 0.477 4.797 4.320 -0.000 0.000 0.246 42 A C 0.144 177.775 177.584 0.078 0.000 1.078 42 A CA 0.372 52.469 52.037 0.101 0.000 0.770 42 A CB 0.035 19.102 19.000 0.110 0.000 1.011 42 A HN 0.541 nan 8.150 nan 0.000 0.494 43 T N -0.314 114.254 114.554 0.023 0.000 2.909 43 T HA 0.617 4.967 4.350 -0.000 0.000 0.299 43 T C -0.928 173.745 174.700 -0.045 0.000 1.073 43 T CA -0.870 61.179 62.100 -0.085 0.000 0.999 43 T CB 1.557 70.341 68.868 -0.140 0.000 1.098 43 T HN 0.662 nan 8.240 nan 0.000 0.477 44 N N 1.095 119.752 118.700 -0.072 0.000 2.558 44 N HA 0.317 5.057 4.740 -0.000 0.000 0.285 44 N C -1.934 173.594 175.510 0.030 0.000 1.112 44 N CA -0.676 52.379 53.050 0.009 0.000 0.857 44 N CB 1.085 39.593 38.487 0.035 0.000 1.376 44 N HN 0.771 nan 8.380 nan 0.000 0.526 45 Y N 3.379 123.641 120.300 -0.063 0.000 2.336 45 Y HA 0.454 5.004 4.550 -0.000 0.000 0.335 45 Y C -0.633 175.258 175.900 -0.014 0.000 1.046 45 Y CA -0.571 57.501 58.100 -0.047 0.000 1.198 45 Y CB 0.640 39.078 38.460 -0.037 0.000 1.182 45 Y HN 0.444 nan 8.280 nan 0.000 0.502 46 N N 6.083 124.436 118.700 -0.578 0.000 2.546 46 N HA 0.255 4.995 4.740 -0.000 0.000 0.238 46 N C 0.441 175.467 175.510 -0.806 0.000 0.984 46 N CA 0.262 53.012 53.050 -0.500 0.000 0.935 46 N CB 1.755 40.105 38.487 -0.229 0.000 1.122 46 N HN 0.871 nan 8.380 nan 0.000 0.510 47 A N 2.128 124.479 122.820 -0.782 0.000 2.024 47 A HA -0.086 4.234 4.320 -0.000 0.000 0.220 47 A C 2.074 179.520 177.584 -0.230 0.000 1.164 47 A CA 1.854 53.583 52.037 -0.513 0.000 0.643 47 A CB -0.604 18.295 19.000 -0.168 0.000 0.806 47 A HN 0.633 nan 8.150 nan 0.000 0.451 48 G N 0.505 109.192 108.800 -0.188 0.000 2.418 48 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.217 48 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.217 48 G C 0.968 175.817 174.900 -0.084 0.000 1.158 48 G CA 1.406 46.446 45.100 -0.101 0.000 0.771 48 G HN 0.712 nan 8.290 nan 0.000 0.545 49 D N -1.972 118.362 120.400 -0.111 0.000 2.513 49 D HA 0.102 4.742 4.640 -0.000 0.000 0.222 49 D C 1.003 177.264 176.300 -0.066 0.000 1.210 49 D CA -0.642 53.314 54.000 -0.075 0.000 0.825 49 D CB -0.294 40.468 40.800 -0.065 0.000 1.037 49 D HN 0.217 nan 8.370 nan 0.000 0.506 50 R N -0.044 120.400 120.500 -0.094 0.000 3.641 50 R HA -0.165 4.175 4.340 -0.000 0.000 0.286 50 R C -0.254 176.105 176.300 0.098 0.000 1.153 50 R CA 1.025 57.153 56.100 0.046 0.000 0.775 50 R CB -2.339 28.034 30.300 0.122 0.000 1.215 50 R HN 0.520 nan 8.270 nan 0.000 0.474 51 S N -1.496 114.196 115.700 -0.014 0.000 2.681 51 S HA 0.733 5.203 4.470 -0.000 0.000 0.299 51 S C 0.069 174.719 174.600 0.084 0.000 1.113 51 S CA -0.564 57.660 58.200 0.040 0.000 1.013 51 S CB 2.762 65.945 63.200 -0.029 0.000 1.076 51 S HN 0.090 nan 8.310 nan 0.000 0.534 52 T N 1.690 116.320 114.554 0.127 0.000 2.893 52 T HA 0.486 4.836 4.350 -0.000 0.000 0.293 52 T C -1.679 173.001 174.700 -0.032 0.000 1.027 52 T CA -0.742 61.367 62.100 0.014 0.000 0.988 52 T CB 1.434 70.237 68.868 -0.108 0.000 1.043 52 T HN 0.655 nan 8.240 nan 0.000 0.461 53 D N 1.516 121.859 120.400 -0.095 0.000 2.168 53 D HA 0.423 5.063 4.640 -0.000 0.000 0.246 53 D C -0.874 175.360 176.300 -0.110 0.000 1.050 53 D CA -0.058 53.975 54.000 0.056 0.000 0.857 53 D CB 1.357 42.233 40.800 0.127 0.000 1.169 53 D HN 0.406 nan 8.370 nan 0.000 0.453 54 Y N 0.047 120.455 120.300 0.180 0.000 2.485 54 Y HA 0.498 5.049 4.550 0.001 0.000 0.345 54 Y C 1.160 177.158 175.900 0.164 0.000 0.998 54 Y CA -0.384 57.812 58.100 0.159 0.000 1.059 54 Y CB 2.050 40.597 38.460 0.145 0.000 1.234 54 Y HN 0.642 nan 8.280 nan 0.000 0.461 55 G N 1.298 110.284 108.800 0.311 0.000 2.750 55 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.228 55 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.228 55 G C 0.191 175.228 174.900 0.229 0.000 1.367 55 G CA 0.131 45.394 45.100 0.271 0.000 0.871 55 G HN 1.052 nan 8.290 nan 0.000 0.560 56 F N -2.145 117.820 119.950 0.025 0.000 2.502 56 F HA 0.424 4.951 4.527 -0.000 0.000 0.298 56 F C 1.750 177.547 175.800 -0.005 0.000 1.111 56 F CA 1.282 59.254 58.000 -0.046 0.000 1.445 56 F CB -0.218 38.683 39.000 -0.165 0.000 1.081 56 F HN 0.197 nan 8.300 nan 0.000 0.558 57 F N 0.661 120.274 119.950 -0.562 0.000 2.695 57 F HA 0.275 4.801 4.527 -0.000 0.000 0.303 57 F C 0.663 176.442 175.800 -0.034 0.000 1.091 57 F CA -0.645 57.061 58.000 -0.489 0.000 1.300 57 F CB -0.669 37.958 39.000 -0.622 0.000 1.071 57 F HN -0.054 nan 8.300 nan 0.000 0.578 58 Q N 1.008 120.967 119.800 0.264 0.000 2.454 58 Q HA -0.216 4.124 4.340 -0.000 0.000 0.341 58 Q C -0.321 175.969 176.000 0.483 0.000 1.437 58 Q CA 0.576 56.582 55.803 0.339 0.000 0.935 58 Q CB -1.879 27.040 28.738 0.301 0.000 1.164 58 Q HN 0.409 nan 8.270 nan 0.000 0.373 59 I N 1.271 122.104 120.570 0.438 0.000 2.396 59 I HA 0.080 4.250 4.170 -0.000 0.000 0.289 59 I C 1.282 177.655 176.117 0.427 0.000 1.056 59 I CA -0.094 61.452 61.300 0.411 0.000 1.365 59 I CB 0.572 38.771 38.000 0.332 0.000 1.407 59 I HN 0.170 nan 8.210 nan 0.000 0.509 60 N N 4.042 122.993 118.700 0.419 0.000 2.513 60 N HA -0.027 4.713 4.740 -0.000 0.000 0.268 60 N C 1.112 176.814 175.510 0.321 0.000 1.180 60 N CA 0.069 53.333 53.050 0.357 0.000 0.948 60 N CB 1.186 39.855 38.487 0.305 0.000 1.083 60 N HN 0.717 nan 8.380 nan 0.000 0.455 61 S N 3.442 119.302 115.700 0.268 0.000 2.481 61 S HA -0.105 4.365 4.470 -0.000 0.000 0.231 61 S C 1.707 176.295 174.600 -0.020 0.000 0.996 61 S CA 0.429 58.741 58.200 0.187 0.000 0.942 61 S CB -0.003 63.380 63.200 0.304 0.000 0.768 61 S HN 0.730 nan 8.310 nan 0.000 0.520 62 R N -0.438 119.954 120.500 -0.180 0.000 2.193 62 R HA 0.025 4.364 4.340 -0.000 0.000 0.213 62 R C 0.957 176.812 176.300 -0.742 0.000 1.055 62 R CA 1.155 56.956 56.100 -0.498 0.000 0.995 62 R CB -0.068 29.788 30.300 -0.739 0.000 0.893 62 R HN 0.564 nan 8.270 nan 0.000 0.459 63 Y N -2.996 117.123 120.300 -0.301 0.000 2.652 63 Y HA 0.176 4.726 4.550 -0.000 0.000 0.275 63 Y C 1.090 176.483 175.900 -0.845 0.000 1.133 63 Y CA -0.378 57.297 58.100 -0.708 0.000 1.246 63 Y CB -0.099 37.660 38.460 -1.169 0.000 1.334 63 Y HN -0.002 nan 8.280 nan 0.000 0.493 64 W N -0.212 121.159 121.300 0.117 0.000 2.735 64 W HA 0.307 4.966 4.660 -0.001 0.000 0.264 64 W C 0.524 177.055 176.519 0.019 0.000 1.233 64 W CA 0.041 57.416 57.345 0.049 0.000 1.408 64 W CB 0.218 29.707 29.460 0.048 0.000 1.038 64 W HN -0.003 nan 8.180 nan 0.000 0.603 65 c N -0.549 118.158 118.600 0.179 0.000 3.154 65 c HA 0.694 5.263 4.570 -0.000 0.000 0.312 65 c C -0.580 173.523 174.090 0.021 0.000 1.349 65 c CA -1.297 55.082 56.329 0.084 0.000 1.518 65 c CB 1.047 43.584 42.510 0.044 0.000 1.934 65 c HN 0.155 nan 8.230 nan 0.000 0.462 66 N N 0.780 119.475 118.700 -0.009 0.000 2.408 66 N HA 0.482 5.222 4.740 -0.000 0.000 0.280 66 N C -0.045 175.435 175.510 -0.051 0.000 1.002 66 N CA -0.096 52.945 53.050 -0.016 0.000 0.907 66 N CB 1.156 39.645 38.487 0.003 0.000 1.161 66 N HN 0.881 nan 8.380 nan 0.000 0.488 67 D N 2.085 122.474 120.400 -0.019 0.000 2.500 67 D HA 0.174 4.814 4.640 -0.000 0.000 0.217 67 D C 1.015 177.332 176.300 0.028 0.000 1.159 67 D CA 0.329 54.326 54.000 -0.005 0.000 0.828 67 D CB -0.401 40.448 40.800 0.081 0.000 1.039 67 D HN 0.698 nan 8.370 nan 0.000 0.512 68 G N 1.265 110.077 108.800 0.020 0.000 2.175 68 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.265 68 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.265 68 G C 0.846 175.761 174.900 0.026 0.000 0.979 68 G CA 0.778 45.889 45.100 0.018 0.000 0.663 68 G HN 0.485 nan 8.290 nan 0.000 0.533 69 K N -0.342 120.085 120.400 0.045 0.000 2.447 69 K HA 0.205 4.525 4.320 -0.000 0.000 0.205 69 K C 0.064 176.701 176.600 0.062 0.000 1.059 69 K CA 0.228 56.546 56.287 0.051 0.000 1.065 69 K CB 1.038 33.575 32.500 0.063 0.000 0.885 69 K HN 0.258 nan 8.250 nan 0.000 0.545 70 T N 2.939 117.520 114.554 0.045 0.000 2.779 70 T HA 0.324 4.674 4.350 -0.000 0.000 0.280 70 T C -2.644 172.049 174.700 -0.012 0.000 0.987 70 T CA -1.673 60.442 62.100 0.026 0.000 0.966 70 T CB 1.803 70.677 68.868 0.011 0.000 0.933 70 T HN -0.156 nan 8.240 nan 0.000 0.442 71 P HA 0.313 nan 4.420 nan 0.000 0.271 71 P C 0.912 178.175 177.300 -0.063 0.000 1.216 71 P CA 0.368 63.451 63.100 -0.029 0.000 0.771 71 P CB 0.378 32.067 31.700 -0.019 0.000 0.864 72 G N 2.098 110.863 108.800 -0.057 0.000 2.305 72 G HA2 -0.120 3.839 3.960 -0.000 0.000 0.287 72 G HA3 -0.120 3.839 3.960 -0.000 0.000 0.287 72 G C 0.400 175.229 174.900 -0.119 0.000 1.036 72 G CA 0.013 45.069 45.100 -0.074 0.000 0.887 72 G HN 0.825 nan 8.290 nan 0.000 0.505 73 A N -0.831 121.924 122.820 -0.109 0.000 2.363 73 A HA 0.797 5.117 4.320 -0.000 0.000 0.270 73 A C 0.661 178.179 177.584 -0.111 0.000 1.121 73 A CA 0.245 52.197 52.037 -0.142 0.000 0.800 73 A CB 1.112 20.055 19.000 -0.096 0.000 1.052 73 A HN 1.914 nan 8.150 nan 0.000 0.493 74 V N 0.416 120.243 119.914 -0.146 0.000 2.715 74 V HA 0.689 4.809 4.120 -0.000 0.000 0.310 74 V C -0.318 175.713 176.094 -0.104 0.000 1.054 74 V CA -0.921 61.319 62.300 -0.100 0.000 0.928 74 V CB 1.946 33.707 31.823 -0.104 0.000 1.007 74 V HN 0.806 nan 8.190 nan 0.000 0.437 75 N N 2.755 121.436 118.700 -0.032 0.000 2.990 75 N HA 0.518 5.258 4.740 -0.000 0.000 0.288 75 N C 0.866 176.355 175.510 -0.034 0.000 1.624 75 N CA 0.195 53.251 53.050 0.010 0.000 0.961 75 N CB 0.973 39.510 38.487 0.084 0.000 1.259 75 N HN 0.970 nan 8.380 nan 0.000 0.489 76 A N 0.326 123.069 122.820 -0.128 0.000 1.978 76 A HA -0.137 4.183 4.320 -0.000 0.000 0.220 76 A C 1.938 179.383 177.584 -0.231 0.000 1.170 76 A CA 1.208 53.136 52.037 -0.181 0.000 0.636 76 A CB -0.566 18.334 19.000 -0.167 0.000 0.810 76 A HN 0.658 nan 8.150 nan 0.000 0.448 77 c N -1.866 116.735 118.600 0.001 0.000 2.562 77 c HA 0.211 4.781 4.570 -0.000 0.000 0.266 77 c C 0.642 174.713 174.090 -0.031 0.000 1.382 77 c CA 0.189 56.523 56.329 0.007 0.000 1.742 77 c CB -1.910 40.684 42.510 0.141 0.000 1.812 77 c HN 0.799 nan 8.230 nan 0.000 0.559 78 H N -0.742 118.381 119.070 0.089 0.000 2.672 78 H HA -0.141 4.414 4.556 -0.000 0.000 0.325 78 H C -0.322 175.031 175.328 0.043 0.000 1.158 78 H CA 0.169 56.248 56.048 0.052 0.000 1.134 78 H CB -1.414 28.375 29.762 0.045 0.000 1.553 78 H HN 0.444 nan 8.280 nan 0.000 0.419 79 L N 0.794 122.095 121.223 0.129 0.000 2.465 79 L HA 0.399 4.739 4.340 -0.000 0.000 0.257 79 L C 0.100 176.989 176.870 0.032 0.000 0.988 79 L CA -0.761 54.123 54.840 0.074 0.000 0.827 79 L CB 2.173 44.271 42.059 0.065 0.000 1.397 79 L HN 0.311 nan 8.230 nan 0.000 0.410 80 S N -0.503 115.198 115.700 0.002 0.000 2.562 80 S HA 0.129 4.598 4.470 -0.000 0.000 0.275 80 S C 0.997 175.532 174.600 -0.108 0.000 1.281 80 S CA -0.793 57.381 58.200 -0.044 0.000 1.045 80 S CB 1.319 64.498 63.200 -0.035 0.000 0.962 80 S HN 0.719 nan 8.310 nan 0.000 0.503 81 c N 2.448 120.905 118.600 -0.238 0.000 2.410 81 c HA -0.084 4.486 4.570 -0.000 0.000 0.281 81 c C 3.036 176.869 174.090 -0.428 0.000 1.318 81 c CA 1.044 57.067 56.329 -0.510 0.000 1.776 81 c CB -2.036 39.735 42.510 -1.233 0.000 1.942 81 c HN 1.048 nan 8.230 nan 0.000 0.508 82 S N 1.611 117.170 115.700 -0.235 0.000 2.447 82 S HA -0.029 4.441 4.470 -0.000 0.000 0.233 82 S C 1.840 176.430 174.600 -0.017 0.000 1.006 82 S CA 1.123 59.276 58.200 -0.080 0.000 0.957 82 S CB -0.421 62.764 63.200 -0.026 0.000 0.773 82 S HN 0.654 nan 8.310 nan 0.000 0.507 83 A N 1.380 124.185 122.820 -0.025 0.000 2.121 83 A HA 0.302 4.622 4.320 -0.000 0.000 0.218 83 A C 1.864 179.478 177.584 0.049 0.000 1.154 83 A CA 0.649 52.696 52.037 0.016 0.000 0.679 83 A CB -0.601 18.409 19.000 0.016 0.000 0.795 83 A HN 0.578 nan 8.150 nan 0.000 0.458 84 L N -0.836 120.417 121.223 0.051 0.000 2.629 84 L HA 0.243 4.583 4.340 -0.000 0.000 0.230 84 L C 0.846 177.824 176.870 0.181 0.000 1.151 84 L CA 0.009 54.924 54.840 0.124 0.000 0.924 84 L CB 0.091 42.235 42.059 0.142 0.000 1.137 84 L HN 0.294 nan 8.230 nan 0.000 0.457 85 L N -0.895 120.417 121.223 0.147 0.000 2.906 85 L HA 0.231 4.571 4.340 -0.000 0.000 0.255 85 L C 0.447 177.387 176.870 0.118 0.000 1.166 85 L CA -0.119 54.819 54.840 0.164 0.000 0.977 85 L CB 0.331 42.494 42.059 0.174 0.000 1.313 85 L HN 0.306 nan 8.230 nan 0.000 0.549 86 Q N -0.037 119.824 119.800 0.101 0.000 2.382 86 Q HA 0.051 4.391 4.340 -0.000 0.000 0.229 86 Q C 0.123 176.164 176.000 0.069 0.000 1.006 86 Q CA -0.444 55.400 55.803 0.069 0.000 0.916 86 Q CB 1.223 29.995 28.738 0.056 0.000 1.235 86 Q HN -0.014 nan 8.270 nan 0.000 0.512 87 D N 0.120 120.537 120.400 0.028 0.000 2.149 87 D HA -0.096 4.543 4.640 -0.000 0.000 0.201 87 D C 0.139 176.462 176.300 0.039 0.000 0.972 87 D CA 0.873 54.870 54.000 -0.006 0.000 0.835 87 D CB 0.024 40.782 40.800 -0.071 0.000 0.966 87 D HN 0.353 nan 8.370 nan 0.000 0.476 88 N N 1.308 120.029 118.700 0.036 0.000 2.420 88 N HA 0.004 4.744 4.740 -0.000 0.000 0.262 88 N C 0.930 176.477 175.510 0.062 0.000 1.144 88 N CA -0.056 53.021 53.050 0.044 0.000 0.952 88 N CB 0.664 39.166 38.487 0.024 0.000 1.081 88 N HN 0.158 nan 8.380 nan 0.000 0.480 89 I N 1.526 122.131 120.570 0.057 0.000 3.684 89 I HA 0.167 4.337 4.170 -0.000 0.000 0.304 89 I C 1.651 177.799 176.117 0.052 0.000 1.278 89 I CA -0.156 61.177 61.300 0.055 0.000 1.272 89 I CB 0.022 37.961 38.000 -0.102 0.000 1.029 89 I HN 0.325 nan 8.210 nan 0.000 0.458 90 A N 2.376 125.210 122.820 0.023 0.000 1.884 90 A HA -0.292 4.028 4.320 -0.000 0.000 0.219 90 A C 1.769 179.362 177.584 0.016 0.000 1.197 90 A CA 2.674 54.714 52.037 0.006 0.000 0.637 90 A CB -0.978 18.023 19.000 0.002 0.000 0.827 90 A HN 0.544 nan 8.150 nan 0.000 0.450 91 D N -0.151 120.270 120.400 0.036 0.000 2.144 91 D HA 0.032 4.672 4.640 -0.000 0.000 0.199 91 D C 2.157 178.489 176.300 0.054 0.000 0.984 91 D CA 1.470 55.495 54.000 0.040 0.000 0.834 91 D CB -0.251 40.578 40.800 0.048 0.000 0.955 91 D HN 0.488 nan 8.370 nan 0.000 0.465 92 A N 0.375 123.250 122.820 0.091 0.000 1.877 92 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 92 A C 2.397 180.039 177.584 0.097 0.000 1.186 92 A CA 1.116 53.227 52.037 0.123 0.000 0.620 92 A CB -0.881 18.245 19.000 0.209 0.000 0.822 92 A HN 0.138 nan 8.150 nan 0.000 0.443 93 V N 0.005 119.959 119.914 0.066 0.000 2.287 93 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 93 V C 3.086 179.093 176.094 -0.145 0.000 1.053 93 V CA 2.100 64.376 62.300 -0.041 0.000 1.027 93 V CB -1.299 30.467 31.823 -0.094 0.000 0.646 93 V HN 0.631 nan 8.190 nan 0.000 0.447 94 A N -1.190 121.575 122.820 -0.091 0.000 1.908 94 A HA -0.316 4.003 4.320 -0.000 0.000 0.218 94 A C 2.422 179.958 177.584 -0.081 0.000 1.181 94 A CA 2.278 54.259 52.037 -0.094 0.000 0.627 94 A CB -1.204 17.774 19.000 -0.036 0.000 0.818 94 A HN 0.634 nan 8.150 nan 0.000 0.445 95 c N -0.878 117.700 118.600 -0.036 0.000 2.457 95 c HA 0.204 4.774 4.570 -0.000 0.000 0.278 95 c C 3.145 177.165 174.090 -0.117 0.000 1.309 95 c CA 0.982 57.294 56.329 -0.029 0.000 1.735 95 c CB -1.330 41.205 42.510 0.041 0.000 1.992 95 c HN 0.677 nan 8.230 nan 0.000 0.493 96 A N 0.389 123.145 122.820 -0.106 0.000 1.933 96 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 96 A C 2.210 179.699 177.584 -0.158 0.000 1.175 96 A CA 1.779 53.732 52.037 -0.140 0.000 0.628 96 A CB -0.561 18.254 19.000 -0.309 0.000 0.814 96 A HN 0.767 nan 8.150 nan 0.000 0.444 97 K N -0.972 119.268 120.400 -0.266 0.000 2.148 97 K HA -0.143 4.177 4.320 -0.000 0.000 0.204 97 K C 2.287 178.874 176.600 -0.022 0.000 1.050 97 K CA 1.424 57.541 56.287 -0.283 0.000 0.942 97 K CB -0.099 32.042 32.500 -0.598 0.000 0.724 97 K HN 0.363 nan 8.250 nan 0.000 0.446 98 R N 1.259 121.707 120.500 -0.088 0.000 2.073 98 R HA -0.067 4.273 4.340 -0.000 0.000 0.229 98 R C 1.853 178.018 176.300 -0.225 0.000 1.120 98 R CA 1.182 57.246 56.100 -0.059 0.000 0.967 98 R CB -0.620 29.671 30.300 -0.015 0.000 0.862 98 R HN -0.070 nan 8.270 nan 0.000 0.436 99 V N 0.915 120.488 119.914 -0.568 0.000 2.332 99 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 99 V C 2.262 178.090 176.094 -0.443 0.000 1.055 99 V CA 1.856 63.520 62.300 -1.059 0.000 1.038 99 V CB -0.677 30.405 31.823 -1.234 0.000 0.651 99 V HN 0.463 nan 8.190 nan 0.000 0.450 100 V N -1.578 118.248 119.914 -0.147 0.000 3.380 100 V HA 0.004 4.124 4.120 -0.000 0.000 0.268 100 V C 2.132 178.229 176.094 0.006 0.000 1.168 100 V CA 1.219 63.504 62.300 -0.025 0.000 1.156 100 V CB -0.946 30.944 31.823 0.112 0.000 0.785 100 V HN 0.412 nan 8.190 nan 0.000 0.487 101 R N 0.329 120.847 120.500 0.030 0.000 2.307 101 R HA 0.115 4.455 4.340 -0.000 0.000 0.199 101 R C 0.241 176.555 176.300 0.023 0.000 1.000 101 R CA 0.333 56.457 56.100 0.041 0.000 1.023 101 R CB -0.112 30.233 30.300 0.076 0.000 0.908 101 R HN 0.529 nan 8.270 nan 0.000 0.473 102 D N -0.163 120.247 120.400 0.017 0.000 2.344 102 D HA 0.077 4.717 4.640 -0.000 0.000 0.244 102 D C -1.484 174.810 176.300 -0.011 0.000 1.134 102 D CA -1.941 52.080 54.000 0.036 0.000 0.930 102 D CB 1.045 41.907 40.800 0.103 0.000 1.175 102 D HN -0.252 nan 8.370 nan 0.000 0.437 103 P HA -0.233 nan 4.420 nan 0.000 0.219 103 P C 0.947 178.222 177.300 -0.041 0.000 1.158 103 P CA 1.562 64.646 63.100 -0.026 0.000 0.895 103 P CB 0.211 31.896 31.700 -0.024 0.000 0.792 104 Q N -1.449 118.321 119.800 -0.051 0.000 2.297 104 Q HA 0.046 4.385 4.340 -0.000 0.000 0.204 104 Q C 1.405 177.349 176.000 -0.093 0.000 0.962 104 Q CA 0.861 56.626 55.803 -0.062 0.000 0.879 104 Q CB -0.401 28.295 28.738 -0.069 0.000 0.947 104 Q HN 0.273 nan 8.270 nan 0.000 0.462 105 G N 1.405 110.139 108.800 -0.109 0.000 2.547 105 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.271 105 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.271 105 G C 0.442 175.219 174.900 -0.205 0.000 1.209 105 G CA 0.079 45.088 45.100 -0.151 0.000 0.959 105 G HN 0.400 nan 8.290 nan 0.000 0.563 106 I N 1.308 121.664 120.570 -0.357 0.000 2.916 106 I HA 0.017 4.187 4.170 -0.000 0.000 0.267 106 I C 2.584 178.497 176.117 -0.340 0.000 1.263 106 I CA 1.155 62.177 61.300 -0.464 0.000 1.471 106 I CB -0.199 37.098 38.000 -1.172 0.000 1.089 106 I HN 0.478 nan 8.210 nan 0.000 0.468 107 R N 0.371 120.736 120.500 -0.225 0.000 2.357 107 R HA -0.027 4.312 4.340 -0.000 0.000 0.202 107 R C 2.165 178.503 176.300 0.063 0.000 1.047 107 R CA 0.750 56.884 56.100 0.057 0.000 1.034 107 R CB -0.215 30.138 30.300 0.088 0.000 0.875 107 R HN 0.407 nan 8.270 nan 0.000 0.473 108 A N 0.517 123.305 122.820 -0.055 0.000 2.019 108 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 108 A C 0.373 177.886 177.584 -0.118 0.000 1.164 108 A CA 0.514 52.442 52.037 -0.182 0.000 0.644 108 A CB -0.103 18.623 19.000 -0.456 0.000 0.805 108 A HN 0.292 nan 8.150 nan 0.000 0.449 109 W N 0.522 121.820 121.300 -0.003 0.000 2.357 109 W HA 0.357 5.016 4.660 -0.001 0.000 0.317 109 W C 0.649 177.245 176.519 0.128 0.000 1.101 109 W CA -0.727 56.657 57.345 0.064 0.000 1.380 109 W CB 0.946 30.437 29.460 0.052 0.000 1.266 109 W HN 0.014 nan 8.180 nan 0.000 0.419 110 V N 3.692 123.773 119.914 0.278 0.000 2.469 110 V HA -0.334 3.786 4.120 -0.000 0.000 0.251 110 V C 2.278 178.469 176.094 0.162 0.000 1.064 110 V CA 2.470 64.879 62.300 0.182 0.000 1.066 110 V CB -1.035 30.856 31.823 0.114 0.000 0.667 110 V HN 0.699 nan 8.190 nan 0.000 0.461 111 A N -0.971 121.974 122.820 0.210 0.000 1.930 111 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 111 A C 1.945 179.569 177.584 0.067 0.000 1.175 111 A CA 1.714 53.825 52.037 0.123 0.000 0.627 111 A CB -0.792 18.331 19.000 0.204 0.000 0.815 111 A HN 0.750 nan 8.150 nan 0.000 0.443 112 W N 0.814 122.124 121.300 0.016 0.000 2.388 112 W HA -0.107 4.554 4.660 0.000 0.000 0.294 112 W C 2.287 178.761 176.519 -0.073 0.000 1.212 112 W CA 1.622 58.937 57.345 -0.049 0.000 1.271 112 W CB -0.029 29.405 29.460 -0.043 0.000 1.126 112 W HN 0.212 nan 8.180 nan 0.000 0.535 113 R N -0.019 120.530 120.500 0.081 0.000 2.081 113 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 113 R C 1.811 177.952 176.300 -0.265 0.000 1.131 113 R CA 1.579 57.611 56.100 -0.114 0.000 0.960 113 R CB -0.862 29.483 30.300 0.075 0.000 0.856 113 R HN 0.230 nan 8.270 nan 0.000 0.436 114 N N 0.429 119.007 118.700 -0.203 0.000 2.171 114 N HA -0.083 4.657 4.740 -0.000 0.000 0.184 114 N C 1.525 176.802 175.510 -0.390 0.000 1.021 114 N CA 1.121 54.022 53.050 -0.248 0.000 0.854 114 N CB 0.020 38.392 38.487 -0.192 0.000 0.994 114 N HN 0.167 nan 8.380 nan 0.000 0.426 115 R N -0.886 119.295 120.500 -0.532 0.000 2.365 115 R HA 0.330 4.670 4.340 -0.000 0.000 0.223 115 R C 1.034 176.999 176.300 -0.559 0.000 0.899 115 R CA 0.118 55.771 56.100 -0.746 0.000 1.059 115 R CB -0.231 29.115 30.300 -1.590 0.000 1.086 115 R HN 0.276 nan 8.270 nan 0.000 0.522 116 c N -0.348 117.865 118.600 -0.645 0.000 3.054 116 c HA 0.200 4.770 4.570 -0.000 0.000 0.527 116 c C 1.165 174.755 174.090 -0.833 0.000 1.347 116 c CA -0.470 55.450 56.329 -0.682 0.000 2.453 116 c CB 0.143 42.156 42.510 -0.829 0.000 3.406 116 c HN 0.380 nan 8.230 nan 0.000 0.562 117 Q N 2.106 121.150 119.800 -1.261 0.000 2.286 117 Q HA 0.033 4.373 4.340 -0.000 0.000 0.290 117 Q C 0.179 175.924 176.000 -0.426 0.000 1.049 117 Q CA 1.050 56.257 55.803 -0.994 0.000 0.923 117 Q CB -0.085 28.095 28.738 -0.930 0.000 1.183 117 Q HN 0.669 nan 8.270 nan 0.000 0.383 118 N N 1.286 119.840 118.700 -0.243 0.000 2.863 118 N HA -0.250 4.490 4.740 -0.000 0.000 0.245 118 N C -0.932 174.516 175.510 -0.104 0.000 1.001 118 N CA 0.792 53.766 53.050 -0.127 0.000 0.901 118 N CB -0.513 37.907 38.487 -0.110 0.000 1.124 118 N HN 0.538 nan 8.380 nan 0.000 0.582 119 R N 0.422 120.849 120.500 -0.122 0.000 2.856 119 R HA 0.333 4.673 4.340 -0.000 0.000 0.258 119 R C -0.576 175.720 176.300 -0.007 0.000 1.066 119 R CA -0.834 55.226 56.100 -0.066 0.000 1.045 119 R CB 0.786 31.036 30.300 -0.083 0.000 1.178 119 R HN -0.017 nan 8.270 nan 0.000 0.499 120 D N 1.318 121.732 120.400 0.023 0.000 2.348 120 D HA 0.075 4.715 4.640 -0.000 0.000 0.253 120 D C 0.247 176.623 176.300 0.127 0.000 1.161 120 D CA 0.121 54.154 54.000 0.055 0.000 0.876 120 D CB 1.415 42.236 40.800 0.035 0.000 1.160 120 D HN 0.374 nan 8.370 nan 0.000 0.459 121 V N 1.898 121.917 119.914 0.175 0.000 3.166 121 V HA 0.264 4.384 4.120 -0.000 0.000 0.332 121 V C 1.632 177.923 176.094 0.328 0.000 1.434 121 V CA -0.363 62.159 62.300 0.370 0.000 1.121 121 V CB -0.069 31.956 31.823 0.336 0.000 1.062 121 V HN 0.383 nan 8.190 nan 0.000 0.489 122 R N 1.534 122.131 120.500 0.161 0.000 2.152 122 R HA -0.158 4.181 4.340 -0.000 0.000 0.232 122 R C 2.110 178.460 176.300 0.082 0.000 1.117 122 R CA 1.941 58.111 56.100 0.117 0.000 0.981 122 R CB -0.229 30.112 30.300 0.069 0.000 0.870 122 R HN 0.824 nan 8.270 nan 0.000 0.451 123 Q N -0.292 119.507 119.800 -0.003 0.000 2.224 123 Q HA -0.142 4.198 4.340 -0.000 0.000 0.203 123 Q C 1.099 177.042 176.000 -0.095 0.000 0.970 123 Q CA 1.441 57.184 55.803 -0.100 0.000 0.865 123 Q CB -0.650 27.967 28.738 -0.201 0.000 0.922 123 Q HN 0.387 nan 8.270 nan 0.000 0.445 124 Y N 0.724 121.083 120.300 0.098 0.000 2.483 124 Y HA -0.058 4.492 4.550 -0.000 0.000 0.291 124 Y C 1.771 177.721 175.900 0.084 0.000 1.143 124 Y CA 0.994 59.165 58.100 0.119 0.000 1.289 124 Y CB 0.201 38.760 38.460 0.164 0.000 0.983 124 Y HN 0.237 nan 8.280 nan 0.000 0.556 125 V N -4.367 115.658 119.914 0.185 0.000 3.432 125 V HA 0.215 4.335 4.120 -0.000 0.000 0.298 125 V C 0.344 176.478 176.094 0.067 0.000 1.464 125 V CA -0.473 61.897 62.300 0.117 0.000 1.046 125 V CB -0.062 31.833 31.823 0.120 0.000 0.887 125 V HN -0.103 nan 8.190 nan 0.000 0.441 126 Q N 2.053 121.884 119.800 0.052 0.000 2.263 126 Q HA 0.328 4.668 4.340 -0.000 0.000 0.289 126 Q C 1.503 177.515 176.000 0.020 0.000 1.061 126 Q CA 1.595 57.415 55.803 0.028 0.000 0.927 126 Q CB 0.548 29.292 28.738 0.010 0.000 1.154 126 Q HN 1.027 nan 8.270 nan 0.000 0.378 127 G N 1.913 110.724 108.800 0.018 0.000 2.205 127 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.261 127 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.261 127 G C 0.920 175.827 174.900 0.011 0.000 0.980 127 G CA 0.264 45.371 45.100 0.012 0.000 0.632 127 G HN 0.667 nan 8.290 nan 0.000 0.533 128 c N 0.743 119.352 118.600 0.016 0.000 2.481 128 c HA 0.474 5.044 4.570 -0.000 0.000 0.275 128 c C 2.447 176.543 174.090 0.010 0.000 1.419 128 c CA 0.868 57.203 56.329 0.010 0.000 1.773 128 c CB -1.071 41.446 42.510 0.011 0.000 1.862 128 c HN 2.126 nan 8.230 nan 0.000 0.530 129 G N 0.934 109.743 108.800 0.015 0.000 2.221 129 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.265 129 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.265 129 G C -0.014 174.896 174.900 0.016 0.000 1.041 129 G CA 0.599 45.707 45.100 0.014 0.000 0.807 129 G HN 0.903 nan 8.290 nan 0.000 0.502 130 V N 0.000 119.928 119.914 0.023 0.000 2.409 130 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 130 V CA 0.000 62.316 62.300 0.027 0.000 1.235 130 V CB 0.000 31.837 31.823 0.023 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556