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 1b7s_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGASNAcHLS 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 0.000 176.550 176.600 -0.083 0.000 0.988 1 K CA 0.000 56.208 56.287 -0.131 0.000 0.838 1 K CB 0.000 32.340 32.500 -0.266 0.000 1.064 2 V N 5.173 125.036 119.914 -0.085 0.000 2.326 2 V HA 0.413 4.536 4.120 0.004 0.000 0.281 2 V C -0.328 175.781 176.094 0.025 0.000 1.015 2 V CA -0.652 61.664 62.300 0.027 0.000 0.823 2 V CB 0.368 32.212 31.823 0.034 0.000 1.009 2 V HN 0.574 nan 8.190 nan 0.000 0.436 3 F N 2.574 122.531 119.950 0.012 0.000 2.496 3 F HA 0.254 4.783 4.527 0.003 0.000 0.344 3 F C 1.301 177.075 175.800 -0.043 0.000 1.155 3 F CA 0.171 58.140 58.000 -0.052 0.000 1.302 3 F CB 0.645 39.559 39.000 -0.144 0.000 1.159 3 F HN 0.441 nan 8.300 nan 0.000 0.595 4 E N 1.946 122.233 120.200 0.145 0.000 2.318 4 E HA 0.153 4.505 4.350 0.004 0.000 0.265 4 E C 0.970 177.514 176.600 -0.093 0.000 1.069 4 E CA -0.566 55.870 56.400 0.060 0.000 0.893 4 E CB 1.154 30.880 29.700 0.042 0.000 1.076 4 E HN 0.595 nan 8.360 nan 0.000 0.414 5 R N 1.277 121.710 120.500 -0.111 0.000 2.132 5 R HA -0.206 4.137 4.340 0.004 0.000 0.233 5 R C 1.940 178.127 176.300 -0.189 0.000 1.125 5 R CA 2.496 58.446 56.100 -0.249 0.000 0.914 5 R CB -0.602 29.711 30.300 0.023 0.000 0.845 5 R HN 0.624 nan 8.270 nan 0.000 0.431 6 c N 0.798 119.360 118.600 -0.064 0.000 2.419 6 c HA -0.049 4.523 4.570 0.004 0.000 0.281 6 c C 2.556 176.620 174.090 -0.043 0.000 1.336 6 c CA 0.866 57.170 56.329 -0.041 0.000 1.770 6 c CB -0.984 41.523 42.510 -0.006 0.000 1.929 6 c HN 0.674 nan 8.230 nan 0.000 0.509 7 E N 0.570 120.759 120.200 -0.018 0.000 2.051 7 E HA -0.228 4.125 4.350 0.004 0.000 0.192 7 E C 2.074 178.679 176.600 0.009 0.000 0.991 7 E CA 1.103 57.537 56.400 0.058 0.000 0.799 7 E CB -0.182 29.611 29.700 0.155 0.000 0.748 7 E HN 0.494 nan 8.360 nan 0.000 0.449 8 L N 1.087 122.206 121.223 -0.173 0.000 2.017 8 L HA -0.095 4.247 4.340 0.004 0.000 0.208 8 L C 2.341 179.010 176.870 -0.335 0.000 1.073 8 L CA 2.267 56.779 54.840 -0.547 0.000 0.745 8 L CB -0.923 40.667 42.059 -0.782 0.000 0.894 8 L HN 0.186 nan 8.230 nan 0.000 0.432 9 A N -0.321 122.372 122.820 -0.213 0.000 1.892 9 A HA -0.280 4.042 4.320 0.004 0.000 0.218 9 A C 2.447 179.986 177.584 -0.076 0.000 1.188 9 A CA 2.177 54.151 52.037 -0.106 0.000 0.631 9 A CB -0.645 18.328 19.000 -0.046 0.000 0.822 9 A HN 0.525 nan 8.150 nan 0.000 0.447 10 R N -1.154 119.311 120.500 -0.059 0.000 2.081 10 R HA -0.090 4.253 4.340 0.004 0.000 0.235 10 R C 2.303 178.576 176.300 -0.045 0.000 1.131 10 R CA 1.820 57.900 56.100 -0.033 0.000 0.960 10 R CB -0.683 29.611 30.300 -0.011 0.000 0.856 10 R HN 0.596 nan 8.270 nan 0.000 0.436 11 T N 1.500 116.012 114.554 -0.071 0.000 2.777 11 T HA -0.072 4.280 4.350 0.004 0.000 0.266 11 T C 1.903 176.531 174.700 -0.119 0.000 1.040 11 T CA 0.922 62.977 62.100 -0.076 0.000 1.141 11 T CB -0.125 68.692 68.868 -0.085 0.000 0.868 11 T HN 0.121 nan 8.240 nan 0.000 0.444 12 L N 0.620 121.744 121.223 -0.166 0.000 2.046 12 L HA -0.095 4.247 4.340 0.004 0.000 0.208 12 L C 2.733 179.536 176.870 -0.113 0.000 1.077 12 L CA 1.382 56.123 54.840 -0.164 0.000 0.747 12 L CB -0.439 41.526 42.059 -0.157 0.000 0.896 12 L HN 0.227 nan 8.230 nan 0.000 0.432 13 K N 0.350 120.712 120.400 -0.064 0.000 2.026 13 K HA -0.216 4.106 4.320 0.004 0.000 0.208 13 K C 2.288 178.870 176.600 -0.030 0.000 1.048 13 K CA 1.397 57.669 56.287 -0.026 0.000 0.929 13 K CB -0.036 32.462 32.500 -0.004 0.000 0.713 13 K HN 0.071 nan 8.250 nan 0.000 0.439 14 R N 0.216 120.695 120.500 -0.035 0.000 2.159 14 R HA -0.049 4.293 4.340 0.004 0.000 0.237 14 R C 1.741 178.017 176.300 -0.039 0.000 1.131 14 R CA 1.113 57.196 56.100 -0.028 0.000 0.982 14 R CB -0.085 30.202 30.300 -0.022 0.000 0.868 14 R HN 0.257 nan 8.270 nan 0.000 0.453 15 L N -0.433 120.750 121.223 -0.068 0.000 2.612 15 L HA 0.178 4.520 4.340 0.004 0.000 0.230 15 L C 0.809 177.616 176.870 -0.106 0.000 1.140 15 L CA 0.274 55.060 54.840 -0.091 0.000 0.896 15 L CB 0.371 42.355 42.059 -0.125 0.000 1.065 15 L HN 0.431 nan 8.230 nan 0.000 0.447 16 G N -0.193 108.569 108.800 -0.064 0.000 2.182 16 G HA2 -0.278 3.685 3.960 0.004 0.000 0.248 16 G HA3 -0.278 3.685 3.960 0.004 0.000 0.248 16 G C 0.714 175.601 174.900 -0.021 0.000 1.042 16 G CA 0.149 45.235 45.100 -0.024 0.000 0.775 16 G HN 0.163 nan 8.290 nan 0.000 0.501 17 M N -0.025 119.529 119.600 -0.077 0.000 2.509 17 M HA 0.150 4.632 4.480 0.004 0.000 0.250 17 M C 0.802 177.221 176.300 0.198 0.000 1.132 17 M CA 0.107 55.352 55.300 -0.092 0.000 1.080 17 M CB -0.337 31.988 32.600 -0.458 0.000 1.408 17 M HN 0.227 nan 8.290 nan 0.000 0.484 18 D N 1.413 121.902 120.400 0.148 0.000 2.346 18 D HA 0.305 4.948 4.640 0.004 0.000 0.267 18 D C 1.158 177.564 176.300 0.177 0.000 1.320 18 D CA 1.055 55.157 54.000 0.170 0.000 0.951 18 D CB -0.011 40.849 40.800 0.101 0.000 1.079 18 D HN 0.583 nan 8.370 nan 0.000 0.509 19 G N 3.675 112.600 108.800 0.208 0.000 2.143 19 G HA2 -0.334 3.628 3.960 0.004 0.000 0.249 19 G HA3 -0.334 3.628 3.960 0.004 0.000 0.249 19 G C 0.257 175.247 174.900 0.150 0.000 0.981 19 G CA 0.077 45.258 45.100 0.135 0.000 0.665 19 G HN 0.586 nan 8.290 nan 0.000 0.528 20 Y N 2.381 122.789 120.300 0.181 0.000 2.650 20 Y HA 0.331 4.884 4.550 0.004 0.000 0.331 20 Y C 1.551 177.524 175.900 0.122 0.000 1.165 20 Y CA 0.526 58.721 58.100 0.158 0.000 1.473 20 Y CB 0.315 38.899 38.460 0.207 0.000 1.224 20 Y HN 0.370 nan 8.280 nan 0.000 0.533 21 R N 3.906 124.136 120.500 -0.450 0.000 3.641 21 R HA -0.217 4.125 4.340 0.004 0.000 0.286 21 R C 1.024 177.231 176.300 -0.155 0.000 1.153 21 R CA 1.008 56.918 56.100 -0.316 0.000 0.775 21 R CB -2.244 27.870 30.300 -0.311 0.000 1.215 21 R HN 1.465 nan 8.270 nan 0.000 0.474 22 G N -0.569 108.170 108.800 -0.103 0.000 2.176 22 G HA2 -0.316 3.647 3.960 0.004 0.000 0.253 22 G HA3 -0.316 3.647 3.960 0.004 0.000 0.253 22 G C 0.249 175.094 174.900 -0.092 0.000 0.979 22 G CA 0.212 45.264 45.100 -0.081 0.000 0.641 22 G HN 0.376 nan 8.290 nan 0.000 0.530 23 I N 2.776 123.282 120.570 -0.107 0.000 2.325 23 I HA 0.419 4.592 4.170 0.004 0.000 0.291 23 I C 1.162 177.228 176.117 -0.086 0.000 1.019 23 I CA -0.213 60.944 61.300 -0.239 0.000 1.302 23 I CB 1.470 39.092 38.000 -0.630 0.000 1.401 23 I HN 0.317 nan 8.210 nan 0.000 0.485 24 S N 5.442 121.103 115.700 -0.064 0.000 2.603 24 S HA 0.174 4.646 4.470 0.004 0.000 0.268 24 S C 0.936 175.613 174.600 0.129 0.000 1.317 24 S CA -0.720 57.512 58.200 0.054 0.000 1.012 24 S CB 1.415 64.651 63.200 0.059 0.000 0.926 24 S HN 0.603 nan 8.310 nan 0.000 0.539 25 L N 2.123 123.469 121.223 0.206 0.000 2.043 25 L HA -0.042 4.301 4.340 0.004 0.000 0.212 25 L C 2.675 179.680 176.870 0.224 0.000 1.075 25 L CA 2.379 57.376 54.840 0.262 0.000 0.752 25 L CB -1.313 40.842 42.059 0.161 0.000 0.891 25 L HN 0.981 nan 8.230 nan 0.000 0.432 26 A N -1.122 121.804 122.820 0.176 0.000 2.070 26 A HA -0.183 4.140 4.320 0.004 0.000 0.220 26 A C 2.093 179.802 177.584 0.208 0.000 1.159 26 A CA 1.664 53.827 52.037 0.210 0.000 0.656 26 A CB -0.626 18.497 19.000 0.204 0.000 0.800 26 A HN 0.593 nan 8.150 nan 0.000 0.453 27 N N -1.064 117.718 118.700 0.137 0.000 2.207 27 N HA -0.137 4.606 4.740 0.004 0.000 0.182 27 N C 1.630 177.178 175.510 0.063 0.000 1.020 27 N CA 1.252 54.376 53.050 0.123 0.000 0.858 27 N CB -0.334 38.150 38.487 -0.004 0.000 0.991 27 N HN 0.773 nan 8.380 nan 0.000 0.427 28 W N 1.317 122.607 121.300 -0.016 0.000 2.358 28 W HA 0.001 4.663 4.660 0.003 0.000 0.303 28 W C 2.411 178.922 176.519 -0.014 0.000 1.208 28 W CA 0.160 57.433 57.345 -0.120 0.000 1.274 28 W CB -0.138 29.236 29.460 -0.144 0.000 1.138 28 W HN -0.002 nan 8.180 nan 0.000 0.515 29 M N -0.793 118.945 119.600 0.231 0.000 2.159 29 M HA -0.200 4.282 4.480 0.004 0.000 0.263 29 M C 2.171 178.425 176.300 -0.077 0.000 1.063 29 M CA 1.225 56.592 55.300 0.112 0.000 1.110 29 M CB -1.892 30.771 32.600 0.106 0.000 1.374 29 M HN 0.213 nan 8.290 nan 0.000 0.411 30 c N 0.459 118.932 118.600 -0.212 0.000 2.440 30 c HA -0.128 4.445 4.570 0.004 0.000 0.278 30 c C 2.778 176.861 174.090 -0.013 0.000 1.295 30 c CA 0.653 56.717 56.329 -0.441 0.000 1.738 30 c CB -1.215 41.221 42.510 -0.123 0.000 1.987 30 c HN 0.514 nan 8.230 nan 0.000 0.492 31 L N 2.331 123.618 121.223 0.107 0.000 1.976 31 L HA 0.067 4.410 4.340 0.004 0.000 0.209 31 L C 2.702 179.644 176.870 0.120 0.000 1.071 31 L CA 2.824 57.732 54.840 0.114 0.000 0.746 31 L CB -1.316 40.695 42.059 -0.080 0.000 0.890 31 L HN 0.337 nan 8.230 nan 0.000 0.432 32 A N -0.153 122.797 122.820 0.217 0.000 1.884 32 A HA -0.357 3.966 4.320 0.004 0.000 0.219 32 A C 2.369 179.936 177.584 -0.028 0.000 1.197 32 A CA 2.588 54.747 52.037 0.203 0.000 0.637 32 A CB -0.900 18.265 19.000 0.274 0.000 0.827 32 A HN 0.567 nan 8.150 nan 0.000 0.450 33 K N -1.071 119.220 120.400 -0.183 0.000 2.044 33 K HA -0.209 4.113 4.320 0.004 0.000 0.210 33 K C 1.553 177.748 176.600 -0.676 0.000 1.049 33 K CA 2.174 58.016 56.287 -0.742 0.000 0.927 33 K CB -0.606 31.422 32.500 -0.787 0.000 0.713 33 K HN 0.662 nan 8.250 nan 0.000 0.443 34 W N 0.617 121.823 121.300 -0.157 0.000 2.658 34 W HA 0.106 4.767 4.660 0.002 0.000 0.263 34 W C 2.021 178.521 176.519 -0.033 0.000 1.274 34 W CA -0.009 57.287 57.345 -0.083 0.000 1.343 34 W CB 0.335 29.763 29.460 -0.053 0.000 1.106 34 W HN 0.092 nan 8.180 nan 0.000 0.615 35 E N -0.282 119.995 120.200 0.127 0.000 2.042 35 E HA -0.090 4.262 4.350 0.004 0.000 0.189 35 E C 2.016 178.659 176.600 0.071 0.000 0.974 35 E CA 1.825 58.306 56.400 0.134 0.000 0.806 35 E CB -0.509 29.279 29.700 0.148 0.000 0.769 35 E HN 0.265 nan 8.360 nan 0.000 0.451 36 S N -2.314 113.382 115.700 -0.006 0.000 2.728 36 S HA 0.326 4.798 4.470 0.004 0.000 0.257 36 S C 1.243 175.779 174.600 -0.108 0.000 1.060 36 S CA 0.461 58.645 58.200 -0.027 0.000 1.126 36 S CB 1.053 64.252 63.200 -0.002 0.000 1.099 36 S HN 0.252 nan 8.310 nan 0.000 0.617 37 G N 1.472 110.117 108.800 -0.258 0.000 2.225 37 G HA2 -0.313 3.650 3.960 0.004 0.000 0.264 37 G HA3 -0.313 3.650 3.960 0.004 0.000 0.264 37 G C 0.267 174.963 174.900 -0.341 0.000 1.060 37 G CA 0.063 44.893 45.100 -0.451 0.000 0.833 37 G HN 0.961 nan 8.290 nan 0.000 0.498 38 Y N -3.345 116.909 120.300 -0.076 0.000 4.729 38 Y HA -0.271 4.283 4.550 0.006 0.000 0.239 38 Y C 1.109 177.037 175.900 0.048 0.000 1.043 38 Y CA 0.461 58.544 58.100 -0.028 0.000 2.045 38 Y CB -1.677 36.795 38.460 0.019 0.000 1.599 38 Y HN 0.621 nan 8.280 nan 0.000 0.655 39 N N 1.524 120.291 118.700 0.111 0.000 2.439 39 N HA 0.170 4.912 4.740 0.004 0.000 0.249 39 N C 0.889 176.433 175.510 0.056 0.000 1.003 39 N CA 0.456 53.552 53.050 0.076 0.000 0.942 39 N CB 1.258 39.762 38.487 0.028 0.000 1.115 39 N HN 0.218 nan 8.380 nan 0.000 0.505 40 T N 1.214 115.811 114.554 0.071 0.000 3.007 40 T HA -0.137 4.215 4.350 0.004 0.000 0.270 40 T C 1.009 175.737 174.700 0.047 0.000 1.107 40 T CA 0.901 63.031 62.100 0.050 0.000 1.118 40 T CB -0.131 68.775 68.868 0.063 0.000 0.889 40 T HN 0.661 nan 8.240 nan 0.000 0.506 41 R N 0.983 121.508 120.500 0.042 0.000 2.633 41 R HA 0.731 5.073 4.340 0.004 0.000 0.348 41 R C 0.345 176.674 176.300 0.048 0.000 1.100 41 R CA -0.245 55.886 56.100 0.052 0.000 1.068 41 R CB -0.382 29.940 30.300 0.038 0.000 1.351 41 R HN 0.268 nan 8.270 nan 0.000 0.575 42 A N 0.964 123.811 122.820 0.045 0.000 2.401 42 A HA 0.514 4.836 4.320 0.004 0.000 0.259 42 A C 0.100 177.701 177.584 0.028 0.000 1.103 42 A CA 0.140 52.196 52.037 0.033 0.000 0.789 42 A CB 0.270 19.289 19.000 0.031 0.000 1.035 42 A HN 0.539 nan 8.150 nan 0.000 0.491 43 T N -0.227 114.321 114.554 -0.010 0.000 2.900 43 T HA 0.677 5.030 4.350 0.004 0.000 0.303 43 T C -0.916 173.748 174.700 -0.059 0.000 1.142 43 T CA -0.917 61.126 62.100 -0.094 0.000 1.007 43 T CB 1.508 70.273 68.868 -0.171 0.000 1.156 43 T HN 0.526 nan 8.240 nan 0.000 0.490 44 N N 0.399 119.049 118.700 -0.083 0.000 2.549 44 N HA 0.346 5.089 4.740 0.004 0.000 0.290 44 N C -2.012 173.502 175.510 0.007 0.000 1.122 44 N CA -0.599 52.447 53.050 -0.007 0.000 0.885 44 N CB 1.616 40.117 38.487 0.022 0.000 1.455 44 N HN 0.770 nan 8.380 nan 0.000 0.521 45 Y N 2.630 122.888 120.300 -0.070 0.000 2.336 45 Y HA 0.348 4.900 4.550 0.003 0.000 0.335 45 Y C -0.462 175.428 175.900 -0.016 0.000 1.046 45 Y CA -0.350 57.718 58.100 -0.053 0.000 1.198 45 Y CB 0.579 39.013 38.460 -0.043 0.000 1.182 45 Y HN 0.430 nan 8.280 nan 0.000 0.502 46 N N 5.911 124.229 118.700 -0.638 0.000 2.546 46 N HA 0.202 4.944 4.740 0.004 0.000 0.238 46 N C 0.315 175.341 175.510 -0.807 0.000 0.984 46 N CA 0.197 52.959 53.050 -0.479 0.000 0.935 46 N CB 1.802 40.148 38.487 -0.236 0.000 1.122 46 N HN 0.887 nan 8.380 nan 0.000 0.510 47 A N 2.164 124.588 122.820 -0.661 0.000 2.070 47 A HA -0.053 4.270 4.320 0.004 0.000 0.220 47 A C 1.998 179.463 177.584 -0.199 0.000 1.159 47 A CA 1.731 53.517 52.037 -0.419 0.000 0.656 47 A CB -0.475 18.497 19.000 -0.047 0.000 0.800 47 A HN 0.635 nan 8.150 nan 0.000 0.453 48 G N 0.847 109.545 108.800 -0.170 0.000 2.484 48 G HA2 -0.242 3.721 3.960 0.004 0.000 0.215 48 G HA3 -0.242 3.721 3.960 0.004 0.000 0.215 48 G C 1.042 175.892 174.900 -0.082 0.000 1.219 48 G CA 1.187 46.232 45.100 -0.090 0.000 0.791 48 G HN 0.691 nan 8.290 nan 0.000 0.550 49 D N -0.521 119.816 120.400 -0.105 0.000 2.388 49 D HA 0.073 4.715 4.640 0.004 0.000 0.221 49 D C 0.505 176.754 176.300 -0.085 0.000 1.133 49 D CA -0.511 53.442 54.000 -0.078 0.000 0.831 49 D CB -0.256 40.505 40.800 -0.066 0.000 0.962 49 D HN 0.308 nan 8.370 nan 0.000 0.502 50 R N 0.167 120.593 120.500 -0.123 0.000 3.416 50 R HA -0.163 4.180 4.340 0.004 0.000 0.263 50 R C -0.229 176.091 176.300 0.034 0.000 1.053 50 R CA 0.920 57.007 56.100 -0.022 0.000 0.705 50 R CB -2.398 27.963 30.300 0.101 0.000 1.124 50 R HN 0.529 nan 8.270 nan 0.000 0.444 51 S N -1.824 113.821 115.700 -0.091 0.000 2.689 51 S HA 0.779 5.252 4.470 0.004 0.000 0.306 51 S C -0.007 174.612 174.600 0.032 0.000 1.104 51 S CA -0.737 57.468 58.200 0.008 0.000 0.973 51 S CB 2.849 66.027 63.200 -0.037 0.000 1.121 51 S HN 0.083 nan 8.310 nan 0.000 0.523 52 T N 1.448 116.074 114.554 0.120 0.000 2.893 52 T HA 0.511 4.863 4.350 0.004 0.000 0.293 52 T C -1.787 172.912 174.700 -0.002 0.000 1.027 52 T CA -0.745 61.350 62.100 -0.007 0.000 0.988 52 T CB 1.398 70.138 68.868 -0.213 0.000 1.043 52 T HN 0.631 nan 8.240 nan 0.000 0.461 53 D N 1.837 122.201 120.400 -0.060 0.000 2.233 53 D HA 0.371 5.013 4.640 0.004 0.000 0.240 53 D C -0.842 175.446 176.300 -0.021 0.000 1.074 53 D CA -0.054 54.009 54.000 0.105 0.000 0.838 53 D CB 1.224 42.109 40.800 0.141 0.000 1.124 53 D HN 0.445 nan 8.370 nan 0.000 0.475 54 Y N 0.337 120.740 120.300 0.171 0.000 2.429 54 Y HA 0.489 5.042 4.550 0.006 0.000 0.342 54 Y C 1.292 177.269 175.900 0.128 0.000 1.004 54 Y CA -0.389 57.793 58.100 0.136 0.000 1.075 54 Y CB 2.089 40.624 38.460 0.125 0.000 1.214 54 Y HN 0.633 nan 8.280 nan 0.000 0.455 55 G N 1.885 110.830 108.800 0.241 0.000 2.752 55 G HA2 -0.321 3.642 3.960 0.004 0.000 0.234 55 G HA3 -0.321 3.642 3.960 0.004 0.000 0.234 55 G C 0.674 175.603 174.900 0.049 0.000 1.367 55 G CA 0.064 45.241 45.100 0.128 0.000 0.879 55 G HN 0.891 nan 8.290 nan 0.000 0.563 56 I N -0.560 119.959 120.570 -0.086 0.000 2.335 56 I HA -0.042 4.130 4.170 0.004 0.000 0.251 56 I C 2.109 178.051 176.117 -0.292 0.000 1.129 56 I CA 1.915 63.066 61.300 -0.249 0.000 1.402 56 I CB -0.156 37.583 38.000 -0.435 0.000 1.069 56 I HN 0.433 nan 8.210 nan 0.000 0.424 57 F N -0.096 119.893 119.950 0.063 0.000 2.695 57 F HA 0.173 4.702 4.527 0.004 0.000 0.303 57 F C 0.604 176.523 175.800 0.198 0.000 1.091 57 F CA -0.468 57.549 58.000 0.029 0.000 1.300 57 F CB 0.375 39.371 39.000 -0.005 0.000 1.071 57 F HN -0.026 nan 8.300 nan 0.000 0.578 58 Q N 1.369 121.386 119.800 0.361 0.000 2.459 58 Q HA -0.185 4.158 4.340 0.004 0.000 0.322 58 Q C -0.382 175.916 176.000 0.497 0.000 1.427 58 Q CA 0.590 56.617 55.803 0.373 0.000 0.861 58 Q CB -1.961 26.964 28.738 0.312 0.000 1.137 58 Q HN 0.504 nan 8.270 nan 0.000 0.394 59 I N 1.166 122.027 120.570 0.486 0.000 2.496 59 I HA 0.072 4.245 4.170 0.004 0.000 0.285 59 I C 1.282 177.676 176.117 0.462 0.000 1.080 59 I CA -0.013 61.552 61.300 0.442 0.000 1.404 59 I CB 0.561 38.783 38.000 0.371 0.000 1.403 59 I HN 0.155 nan 8.210 nan 0.000 0.539 60 N N 4.112 123.100 118.700 0.481 0.000 2.488 60 N HA 0.006 4.748 4.740 0.004 0.000 0.274 60 N C 1.091 176.837 175.510 0.393 0.000 1.111 60 N CA -0.069 53.240 53.050 0.432 0.000 0.974 60 N CB 1.355 40.078 38.487 0.393 0.000 1.089 60 N HN 0.716 nan 8.380 nan 0.000 0.465 61 S N 3.942 119.826 115.700 0.307 0.000 2.399 61 S HA -0.202 4.270 4.470 0.004 0.000 0.231 61 S C 1.803 176.385 174.600 -0.030 0.000 1.022 61 S CA 0.772 59.082 58.200 0.183 0.000 0.983 61 S CB -0.173 63.190 63.200 0.271 0.000 0.803 61 S HN 0.760 nan 8.310 nan 0.000 0.480 62 R N 0.208 120.595 120.500 -0.187 0.000 2.120 62 R HA -0.101 4.242 4.340 0.004 0.000 0.234 62 R C 1.297 177.170 176.300 -0.713 0.000 1.123 62 R CA 1.730 57.506 56.100 -0.541 0.000 0.975 62 R CB -0.206 29.552 30.300 -0.903 0.000 0.866 62 R HN 0.669 nan 8.270 nan 0.000 0.446 63 Y N -3.495 116.609 120.300 -0.327 0.000 2.664 63 Y HA 0.144 4.696 4.550 0.004 0.000 0.278 63 Y C 1.385 176.746 175.900 -0.897 0.000 1.130 63 Y CA -0.460 57.188 58.100 -0.752 0.000 1.260 63 Y CB -0.092 37.660 38.460 -1.181 0.000 1.369 63 Y HN -0.005 nan 8.280 nan 0.000 0.499 64 W N 0.293 121.668 121.300 0.124 0.000 2.588 64 W HA 0.234 4.896 4.660 0.004 0.000 0.277 64 W C 0.631 177.144 176.519 -0.011 0.000 1.221 64 W CA 0.067 57.445 57.345 0.055 0.000 1.355 64 W CB 0.033 29.543 29.460 0.083 0.000 1.083 64 W HN 0.017 nan 8.180 nan 0.000 0.581 65 c N -0.593 118.081 118.600 0.123 0.000 3.154 65 c HA 0.673 5.245 4.570 0.004 0.000 0.312 65 c C -0.599 173.456 174.090 -0.059 0.000 1.349 65 c CA -1.343 54.989 56.329 0.006 0.000 1.518 65 c CB 1.042 43.540 42.510 -0.021 0.000 1.934 65 c HN 0.172 nan 8.230 nan 0.000 0.462 66 N N 0.868 119.518 118.700 -0.084 0.000 2.424 66 N HA 0.459 5.202 4.740 0.004 0.000 0.271 66 N C -0.102 175.363 175.510 -0.076 0.000 0.985 66 N CA -0.131 52.875 53.050 -0.074 0.000 0.921 66 N CB 1.068 39.516 38.487 -0.066 0.000 1.149 66 N HN 0.860 nan 8.380 nan 0.000 0.492 67 D N 2.156 122.532 120.400 -0.040 0.000 2.469 67 D HA 0.194 4.836 4.640 0.004 0.000 0.215 67 D C 1.172 177.484 176.300 0.020 0.000 1.154 67 D CA 0.246 54.241 54.000 -0.008 0.000 0.832 67 D CB -0.378 40.468 40.800 0.077 0.000 1.008 67 D HN 0.694 nan 8.370 nan 0.000 0.506 68 G N 2.018 110.820 108.800 0.004 0.000 2.322 68 G HA2 -0.466 3.496 3.960 0.004 0.000 0.264 68 G HA3 -0.466 3.496 3.960 0.004 0.000 0.264 68 G C 1.092 176.001 174.900 0.015 0.000 0.992 68 G CA 1.175 46.278 45.100 0.005 0.000 0.624 68 G HN 0.617 nan 8.290 nan 0.000 0.543 69 K N -0.409 120.012 120.400 0.036 0.000 2.355 69 K HA 0.393 4.716 4.320 0.004 0.000 0.198 69 K C 0.416 177.048 176.600 0.054 0.000 1.039 69 K CA 0.640 56.953 56.287 0.042 0.000 1.075 69 K CB 0.311 32.840 32.500 0.048 0.000 0.870 69 K HN 0.191 nan 8.250 nan 0.000 0.540 70 T N 4.191 118.773 114.554 0.046 0.000 2.729 70 T HA 0.248 4.601 4.350 0.004 0.000 0.296 70 T C -2.562 172.129 174.700 -0.015 0.000 0.928 70 T CA -1.434 60.681 62.100 0.026 0.000 1.045 70 T CB 1.033 69.904 68.868 0.005 0.000 0.902 70 T HN 0.016 nan 8.240 nan 0.000 0.500 71 P HA 0.225 nan 4.420 nan 0.000 0.267 71 P C 0.974 178.241 177.300 -0.056 0.000 1.209 71 P CA 0.355 63.438 63.100 -0.027 0.000 0.763 71 P CB 0.276 31.967 31.700 -0.016 0.000 0.816 72 G N 2.390 111.158 108.800 -0.052 0.000 2.321 72 G HA2 -0.146 3.816 3.960 0.004 0.000 0.287 72 G HA3 -0.146 3.816 3.960 0.004 0.000 0.287 72 G C 0.554 175.391 174.900 -0.105 0.000 1.018 72 G CA 0.146 45.206 45.100 -0.065 0.000 0.855 72 G HN 0.822 nan 8.290 nan 0.000 0.507 73 A N -0.964 121.785 122.820 -0.119 0.000 2.267 73 A HA 0.869 5.191 4.320 0.004 0.000 0.271 73 A C 0.805 178.295 177.584 -0.157 0.000 1.131 73 A CA 0.767 52.697 52.037 -0.178 0.000 0.818 73 A CB 0.933 19.842 19.000 -0.152 0.000 1.118 73 A HN 1.070 nan 8.150 nan 0.000 0.501 74 S N -1.189 114.392 115.700 -0.198 0.000 2.632 74 S HA 0.558 5.031 4.470 0.004 0.000 0.289 74 S C -0.757 173.721 174.600 -0.203 0.000 1.115 74 S CA -0.549 57.545 58.200 -0.178 0.000 0.889 74 S CB 1.264 64.359 63.200 -0.174 0.000 1.116 74 S HN 0.700 nan 8.310 nan 0.000 0.486 75 N N 0.875 119.434 118.700 -0.235 0.000 2.791 75 N HA 0.428 5.171 4.740 0.004 0.000 0.265 75 N C 0.378 175.602 175.510 -0.477 0.000 1.580 75 N CA -0.156 52.715 53.050 -0.299 0.000 0.809 75 N CB 0.578 38.883 38.487 -0.304 0.000 1.178 75 N HN 0.538 nan 8.380 nan 0.000 0.499 76 A N 0.069 122.747 122.820 -0.237 0.000 1.902 76 A HA -0.112 4.210 4.320 0.004 0.000 0.217 76 A C 1.929 179.613 177.584 0.166 0.000 1.181 76 A CA 1.266 53.280 52.037 -0.039 0.000 0.623 76 A CB -0.547 18.442 19.000 -0.017 0.000 0.818 76 A HN 0.639 nan 8.150 nan 0.000 0.443 77 c N -1.955 116.768 118.600 0.204 0.000 2.522 77 c HA 0.182 4.755 4.570 0.004 0.000 0.271 77 c C 0.688 174.899 174.090 0.203 0.000 1.425 77 c CA 0.178 56.649 56.329 0.236 0.000 1.751 77 c CB -1.960 40.686 42.510 0.226 0.000 1.775 77 c HN 0.775 nan 8.230 nan 0.000 0.557 78 H N -0.724 118.397 119.070 0.085 0.000 2.677 78 H HA -0.133 4.426 4.556 0.004 0.000 0.321 78 H C -0.402 174.948 175.328 0.037 0.000 1.171 78 H CA 0.610 56.687 56.048 0.048 0.000 1.139 78 H CB -1.660 28.126 29.762 0.039 0.000 1.515 78 H HN 0.481 nan 8.280 nan 0.000 0.423 79 L N -0.603 120.645 121.223 0.040 0.000 2.350 79 L HA 0.514 4.857 4.340 0.004 0.000 0.260 79 L C 0.385 177.243 176.870 -0.020 0.000 1.015 79 L CA -1.029 53.828 54.840 0.029 0.000 0.821 79 L CB 2.143 44.224 42.059 0.037 0.000 1.370 79 L HN 0.233 nan 8.230 nan 0.000 0.416 80 S N -0.627 115.054 115.700 -0.031 0.000 2.562 80 S HA 0.123 4.596 4.470 0.004 0.000 0.275 80 S C 0.932 175.456 174.600 -0.127 0.000 1.281 80 S CA -0.719 57.440 58.200 -0.068 0.000 1.045 80 S CB 1.122 64.295 63.200 -0.045 0.000 0.962 80 S HN 0.697 nan 8.310 nan 0.000 0.503 81 c N 3.550 122.001 118.600 -0.248 0.000 2.430 81 c HA 0.005 4.578 4.570 0.004 0.000 0.288 81 c C 2.893 176.754 174.090 -0.382 0.000 1.448 81 c CA 0.872 56.892 56.329 -0.515 0.000 1.784 81 c CB -2.072 39.731 42.510 -1.178 0.000 1.776 81 c HN 0.970 nan 8.230 nan 0.000 0.547 82 S N 1.091 116.686 115.700 -0.175 0.000 2.406 82 S HA -0.037 4.436 4.470 0.004 0.000 0.228 82 S C 2.083 176.665 174.600 -0.031 0.000 1.020 82 S CA 1.222 59.386 58.200 -0.059 0.000 0.965 82 S CB -0.238 62.947 63.200 -0.024 0.000 0.798 82 S HN 0.623 nan 8.310 nan 0.000 0.488 83 A N 1.111 123.908 122.820 -0.039 0.000 2.076 83 A HA 0.059 4.382 4.320 0.004 0.000 0.220 83 A C 1.864 179.453 177.584 0.007 0.000 1.160 83 A CA 1.174 53.205 52.037 -0.009 0.000 0.653 83 A CB -0.605 18.393 19.000 -0.003 0.000 0.801 83 A HN 0.614 nan 8.150 nan 0.000 0.455 84 L N -1.233 119.991 121.223 0.002 0.000 2.592 84 L HA 0.202 4.545 4.340 0.004 0.000 0.227 84 L C 1.110 178.032 176.870 0.087 0.000 1.127 84 L CA 0.042 54.913 54.840 0.052 0.000 0.884 84 L CB 0.030 42.138 42.059 0.082 0.000 1.065 84 L HN 0.294 nan 8.230 nan 0.000 0.457 85 L N -0.718 120.551 121.223 0.075 0.000 2.857 85 L HA 0.215 4.557 4.340 0.004 0.000 0.249 85 L C 0.534 177.434 176.870 0.050 0.000 1.172 85 L CA -0.106 54.789 54.840 0.091 0.000 0.980 85 L CB 0.341 42.476 42.059 0.126 0.000 1.299 85 L HN 0.289 nan 8.230 nan 0.000 0.535 86 Q N -0.082 119.738 119.800 0.034 0.000 2.368 86 Q HA 0.014 4.356 4.340 0.004 0.000 0.237 86 Q C 0.100 176.108 176.000 0.014 0.000 0.987 86 Q CA -0.318 55.496 55.803 0.018 0.000 0.896 86 Q CB 1.224 29.971 28.738 0.014 0.000 1.241 86 Q HN 0.014 nan 8.270 nan 0.000 0.485 87 D N 0.165 120.561 120.400 -0.007 0.000 2.234 87 D HA -0.087 4.556 4.640 0.004 0.000 0.205 87 D C 0.085 176.383 176.300 -0.002 0.000 0.962 87 D CA 0.830 54.809 54.000 -0.035 0.000 0.855 87 D CB 0.145 40.900 40.800 -0.075 0.000 0.951 87 D HN 0.343 nan 8.370 nan 0.000 0.500 88 N N 1.249 119.955 118.700 0.011 0.000 2.415 88 N HA 0.034 4.776 4.740 0.004 0.000 0.246 88 N C 1.054 176.587 175.510 0.038 0.000 1.078 88 N CA -0.139 52.929 53.050 0.031 0.000 0.942 88 N CB 0.705 39.199 38.487 0.011 0.000 1.140 88 N HN 0.122 nan 8.380 nan 0.000 0.501 89 I N 1.687 122.295 120.570 0.064 0.000 3.334 89 I HA 0.034 4.207 4.170 0.004 0.000 0.282 89 I C 1.806 177.913 176.117 -0.018 0.000 1.313 89 I CA 0.229 61.534 61.300 0.008 0.000 1.396 89 I CB -0.099 37.872 38.000 -0.049 0.000 1.054 89 I HN 0.316 nan 8.210 nan 0.000 0.495 90 A N 1.873 124.686 122.820 -0.010 0.000 1.927 90 A HA -0.258 4.065 4.320 0.004 0.000 0.220 90 A C 2.009 179.579 177.584 -0.023 0.000 1.185 90 A CA 2.403 54.424 52.037 -0.026 0.000 0.639 90 A CB -0.668 18.321 19.000 -0.018 0.000 0.820 90 A HN 0.575 nan 8.150 nan 0.000 0.451 91 D N -0.443 119.954 120.400 -0.004 0.000 2.162 91 D HA 0.049 4.692 4.640 0.004 0.000 0.203 91 D C 2.282 178.597 176.300 0.024 0.000 0.967 91 D CA 1.251 55.256 54.000 0.009 0.000 0.840 91 D CB -0.333 40.478 40.800 0.018 0.000 0.972 91 D HN 0.444 nan 8.370 nan 0.000 0.482 92 A N 0.932 123.771 122.820 0.032 0.000 1.933 92 A HA -0.121 4.202 4.320 0.004 0.000 0.218 92 A C 2.508 180.170 177.584 0.130 0.000 1.175 92 A CA 1.003 53.090 52.037 0.083 0.000 0.628 92 A CB -0.659 18.356 19.000 0.025 0.000 0.814 92 A HN 0.121 nan 8.150 nan 0.000 0.444 93 V N -0.399 119.542 119.914 0.045 0.000 2.453 93 V HA -0.177 3.946 4.120 0.004 0.000 0.247 93 V C 2.987 178.979 176.094 -0.169 0.000 1.048 93 V CA 1.716 63.983 62.300 -0.056 0.000 1.049 93 V CB -0.916 30.825 31.823 -0.138 0.000 0.672 93 V HN 0.606 nan 8.190 nan 0.000 0.457 94 A N -1.397 121.361 122.820 -0.102 0.000 1.969 94 A HA -0.255 4.068 4.320 0.004 0.000 0.218 94 A C 2.361 179.910 177.584 -0.057 0.000 1.169 94 A CA 1.875 53.850 52.037 -0.105 0.000 0.635 94 A CB -0.966 18.005 19.000 -0.048 0.000 0.810 94 A HN 0.602 nan 8.150 nan 0.000 0.445 95 c N -0.946 117.655 118.600 0.002 0.000 2.475 95 c HA 0.296 4.868 4.570 0.004 0.000 0.279 95 c C 3.085 177.168 174.090 -0.012 0.000 1.322 95 c CA 0.857 57.213 56.329 0.044 0.000 1.734 95 c CB -1.171 41.403 42.510 0.107 0.000 2.005 95 c HN 0.658 nan 8.230 nan 0.000 0.495 96 A N 0.305 123.122 122.820 -0.004 0.000 2.019 96 A HA -0.133 4.190 4.320 0.004 0.000 0.219 96 A C 2.202 179.792 177.584 0.009 0.000 1.164 96 A CA 1.555 53.605 52.037 0.022 0.000 0.644 96 A CB -0.488 18.332 19.000 -0.301 0.000 0.805 96 A HN 0.759 nan 8.150 nan 0.000 0.449 97 K N -0.852 119.459 120.400 -0.148 0.000 2.062 97 K HA -0.123 4.200 4.320 0.004 0.000 0.205 97 K C 2.295 178.953 176.600 0.097 0.000 1.051 97 K CA 1.332 57.550 56.287 -0.116 0.000 0.941 97 K CB -0.125 32.031 32.500 -0.574 0.000 0.719 97 K HN 0.327 nan 8.250 nan 0.000 0.440 98 R N 1.483 122.001 120.500 0.030 0.000 2.096 98 R HA -0.098 4.245 4.340 0.004 0.000 0.235 98 R C 1.785 178.077 176.300 -0.014 0.000 1.127 98 R CA 1.335 57.487 56.100 0.087 0.000 0.968 98 R CB -0.750 29.639 30.300 0.149 0.000 0.861 98 R HN -0.031 nan 8.270 nan 0.000 0.440 99 V N 0.574 120.298 119.914 -0.318 0.000 2.295 99 V HA -0.202 3.921 4.120 0.004 0.000 0.246 99 V C 2.213 178.141 176.094 -0.276 0.000 1.049 99 V CA 1.758 63.585 62.300 -0.788 0.000 1.024 99 V CB -0.600 30.562 31.823 -1.103 0.000 0.648 99 V HN 0.446 nan 8.190 nan 0.000 0.447 100 V N -1.512 118.400 119.914 -0.003 0.000 3.510 100 V HA 0.064 4.186 4.120 0.004 0.000 0.270 100 V C 1.838 177.977 176.094 0.075 0.000 1.201 100 V CA 1.088 63.432 62.300 0.073 0.000 1.166 100 V CB -1.010 30.929 31.823 0.194 0.000 0.825 100 V HN 0.420 nan 8.190 nan 0.000 0.484 101 R N 0.545 121.108 120.500 0.104 0.000 2.363 101 R HA 0.243 4.586 4.340 0.004 0.000 0.236 101 R C -0.288 176.053 176.300 0.069 0.000 0.966 101 R CA -0.014 56.142 56.100 0.093 0.000 1.100 101 R CB -0.052 30.332 30.300 0.139 0.000 1.125 101 R HN 0.549 nan 8.270 nan 0.000 0.514 102 D N -0.412 120.017 120.400 0.048 0.000 2.228 102 D HA 0.160 4.803 4.640 0.004 0.000 0.247 102 D C -1.285 175.015 176.300 0.000 0.000 0.995 102 D CA -2.123 51.907 54.000 0.051 0.000 0.903 102 D CB 1.625 42.479 40.800 0.091 0.000 1.205 102 D HN -0.199 nan 8.370 nan 0.000 0.459 103 P HA -0.270 nan 4.420 nan 0.000 0.217 103 P C 0.855 178.132 177.300 -0.038 0.000 1.158 103 P CA 1.524 64.612 63.100 -0.020 0.000 0.887 103 P CB 0.367 32.058 31.700 -0.016 0.000 0.792 104 Q N -0.809 118.963 119.800 -0.046 0.000 2.297 104 Q HA 0.075 4.418 4.340 0.004 0.000 0.204 104 Q C 1.478 177.416 176.000 -0.104 0.000 0.962 104 Q CA 0.791 56.557 55.803 -0.062 0.000 0.879 104 Q CB -0.316 28.386 28.738 -0.060 0.000 0.947 104 Q HN 0.350 nan 8.270 nan 0.000 0.462 105 G N 1.349 110.084 108.800 -0.109 0.000 2.547 105 G HA2 -0.375 3.588 3.960 0.004 0.000 0.271 105 G HA3 -0.375 3.588 3.960 0.004 0.000 0.271 105 G C 0.488 175.267 174.900 -0.203 0.000 1.209 105 G CA 0.130 45.139 45.100 -0.152 0.000 0.959 105 G HN 0.377 nan 8.290 nan 0.000 0.563 106 I N 1.456 121.789 120.570 -0.396 0.000 2.700 106 I HA 0.003 4.175 4.170 0.004 0.000 0.261 106 I C 2.565 178.430 176.117 -0.420 0.000 1.219 106 I CA 1.845 62.804 61.300 -0.569 0.000 1.463 106 I CB -0.161 37.069 38.000 -1.284 0.000 1.092 106 I HN 0.478 nan 8.210 nan 0.000 0.452 107 R N 0.220 120.527 120.500 -0.323 0.000 2.328 107 R HA 0.005 4.348 4.340 0.004 0.000 0.207 107 R C 2.261 178.595 176.300 0.056 0.000 1.056 107 R CA 0.729 56.819 56.100 -0.016 0.000 1.016 107 R CB -0.341 29.969 30.300 0.016 0.000 0.872 107 R HN 0.475 nan 8.270 nan 0.000 0.471 108 A N 0.799 123.592 122.820 -0.045 0.000 1.940 108 A HA -0.143 4.179 4.320 0.004 0.000 0.219 108 A C 0.435 177.950 177.584 -0.115 0.000 1.176 108 A CA 0.720 52.645 52.037 -0.186 0.000 0.631 108 A CB -0.232 18.459 19.000 -0.515 0.000 0.814 108 A HN 0.307 nan 8.150 nan 0.000 0.446 109 W N 0.294 121.611 121.300 0.028 0.000 2.387 109 W HA 0.360 5.022 4.660 0.004 0.000 0.310 109 W C 0.700 177.315 176.519 0.161 0.000 1.181 109 W CA -0.730 56.679 57.345 0.105 0.000 1.333 109 W CB 0.946 30.480 29.460 0.123 0.000 1.286 109 W HN 0.012 nan 8.180 nan 0.000 0.455 110 V N 3.802 123.899 119.914 0.304 0.000 2.568 110 V HA -0.323 3.800 4.120 0.004 0.000 0.253 110 V C 2.229 178.436 176.094 0.189 0.000 1.072 110 V CA 2.479 64.907 62.300 0.212 0.000 1.084 110 V CB -0.894 31.009 31.823 0.133 0.000 0.676 110 V HN 0.708 nan 8.190 nan 0.000 0.469 111 A N -1.228 121.731 122.820 0.232 0.000 2.014 111 A HA -0.224 4.098 4.320 0.004 0.000 0.218 111 A C 1.883 179.519 177.584 0.087 0.000 1.163 111 A CA 1.384 53.502 52.037 0.134 0.000 0.652 111 A CB -0.696 18.421 19.000 0.195 0.000 0.808 111 A HN 0.739 nan 8.150 nan 0.000 0.449 112 W N 0.818 122.159 121.300 0.068 0.000 2.354 112 W HA -0.170 4.492 4.660 0.005 0.000 0.315 112 W C 2.255 178.764 176.519 -0.017 0.000 1.206 112 W CA 1.962 59.313 57.345 0.010 0.000 1.290 112 W CB -0.236 29.237 29.460 0.021 0.000 1.152 112 W HN 0.241 nan 8.180 nan 0.000 0.489 113 R N 0.271 120.835 120.500 0.107 0.000 2.094 113 R HA -0.233 4.110 4.340 0.004 0.000 0.239 113 R C 2.049 178.202 176.300 -0.246 0.000 1.137 113 R CA 2.265 58.319 56.100 -0.078 0.000 0.943 113 R CB -0.815 29.553 30.300 0.114 0.000 0.850 113 R HN 0.209 nan 8.270 nan 0.000 0.433 114 N N 0.120 118.715 118.700 -0.175 0.000 2.142 114 N HA -0.131 4.612 4.740 0.004 0.000 0.186 114 N C 1.247 176.545 175.510 -0.354 0.000 1.023 114 N CA 1.339 54.255 53.050 -0.224 0.000 0.852 114 N CB -0.038 38.342 38.487 -0.178 0.000 0.998 114 N HN 0.319 nan 8.380 nan 0.000 0.424 115 R N -0.972 119.254 120.500 -0.457 0.000 2.476 115 R HA 0.361 4.704 4.340 0.004 0.000 0.276 115 R C 0.719 176.757 176.300 -0.437 0.000 0.941 115 R CA 0.088 55.839 56.100 -0.581 0.000 1.088 115 R CB -0.320 29.269 30.300 -1.185 0.000 1.216 115 R HN 0.198 nan 8.270 nan 0.000 0.533 116 c N 0.057 118.316 118.600 -0.568 0.000 3.095 116 c HA 0.192 4.765 4.570 0.004 0.000 0.472 116 c C 1.071 174.716 174.090 -0.742 0.000 1.348 116 c CA -0.273 55.714 56.329 -0.571 0.000 2.206 116 c CB 0.236 42.347 42.510 -0.664 0.000 3.088 116 c HN 0.441 nan 8.230 nan 0.000 0.599 117 Q N 2.150 121.259 119.800 -1.152 0.000 2.271 117 Q HA 0.104 4.446 4.340 0.004 0.000 0.273 117 Q C -0.453 175.312 176.000 -0.392 0.000 1.051 117 Q CA 0.648 55.911 55.803 -0.901 0.000 0.901 117 Q CB -0.039 28.151 28.738 -0.914 0.000 1.174 117 Q HN 0.571 nan 8.270 nan 0.000 0.385 118 N N 2.339 120.910 118.700 -0.215 0.000 2.738 118 N HA -0.192 4.551 4.740 0.004 0.000 0.249 118 N C -1.525 173.911 175.510 -0.124 0.000 1.047 118 N CA 0.929 53.905 53.050 -0.124 0.000 0.707 118 N CB -0.241 38.183 38.487 -0.104 0.000 0.937 118 N HN 0.548 nan 8.380 nan 0.000 0.545 119 R N -0.230 120.198 120.500 -0.120 0.000 2.740 119 R HA 0.296 4.639 4.340 0.004 0.000 0.273 119 R C -1.206 175.076 176.300 -0.031 0.000 0.998 119 R CA -0.852 55.197 56.100 -0.084 0.000 0.900 119 R CB 1.127 31.361 30.300 -0.110 0.000 1.223 119 R HN 0.014 nan 8.270 nan 0.000 0.466 120 D N 1.935 122.323 120.400 -0.019 0.000 2.352 120 D HA 0.082 4.724 4.640 0.004 0.000 0.245 120 D C 1.157 177.465 176.300 0.013 0.000 1.224 120 D CA -0.077 53.919 54.000 -0.007 0.000 0.879 120 D CB 1.146 41.928 40.800 -0.029 0.000 1.057 120 D HN 0.368 nan 8.370 nan 0.000 0.491 121 V N 2.413 122.382 119.914 0.093 0.000 3.506 121 V HA 0.141 4.263 4.120 0.004 0.000 0.263 121 V C 2.167 178.372 176.094 0.185 0.000 1.203 121 V CA 0.170 62.624 62.300 0.257 0.000 1.133 121 V CB -0.355 31.662 31.823 0.324 0.000 0.802 121 V HN 0.402 nan 8.190 nan 0.000 0.459 122 R N 1.633 122.176 120.500 0.071 0.000 2.127 122 R HA -0.243 4.100 4.340 0.004 0.000 0.238 122 R C 2.444 178.749 176.300 0.008 0.000 1.134 122 R CA 2.226 58.358 56.100 0.052 0.000 0.975 122 R CB -0.241 30.074 30.300 0.024 0.000 0.865 122 R HN 0.895 nan 8.270 nan 0.000 0.447 123 Q N -1.355 118.379 119.800 -0.110 0.000 2.364 123 Q HA -0.190 4.153 4.340 0.004 0.000 0.209 123 Q C 0.855 176.763 176.000 -0.153 0.000 0.977 123 Q CA 1.481 57.175 55.803 -0.181 0.000 0.885 123 Q CB -0.298 28.255 28.738 -0.308 0.000 0.941 123 Q HN 0.430 nan 8.270 nan 0.000 0.464 124 Y N 0.771 121.120 120.300 0.082 0.000 2.516 124 Y HA 0.042 4.593 4.550 0.003 0.000 0.291 124 Y C 1.830 177.769 175.900 0.064 0.000 1.131 124 Y CA 0.637 58.794 58.100 0.095 0.000 1.281 124 Y CB 0.635 39.175 38.460 0.135 0.000 1.013 124 Y HN 0.220 nan 8.280 nan 0.000 0.554 125 V N -3.361 116.658 119.914 0.174 0.000 3.159 125 V HA 0.304 4.427 4.120 0.004 0.000 0.333 125 V C -0.019 176.114 176.094 0.064 0.000 1.424 125 V CA -0.490 61.874 62.300 0.107 0.000 1.125 125 V CB -0.092 31.794 31.823 0.105 0.000 1.075 125 V HN -0.101 nan 8.190 nan 0.000 0.482 126 Q N 1.890 121.719 119.800 0.049 0.000 2.293 126 Q HA 0.510 4.853 4.340 0.004 0.000 0.263 126 Q C 1.320 177.335 176.000 0.025 0.000 1.002 126 Q CA 1.091 56.910 55.803 0.028 0.000 0.910 126 Q CB 0.839 29.583 28.738 0.011 0.000 1.185 126 Q HN 0.986 nan 8.270 nan 0.000 0.401 127 G N 1.882 110.695 108.800 0.021 0.000 2.176 127 G HA2 -0.296 3.667 3.960 0.004 0.000 0.253 127 G HA3 -0.296 3.667 3.960 0.004 0.000 0.253 127 G C 0.731 175.641 174.900 0.017 0.000 0.979 127 G CA 0.120 45.230 45.100 0.017 0.000 0.641 127 G HN 0.647 nan 8.290 nan 0.000 0.530 128 c N 1.252 119.865 118.600 0.020 0.000 2.626 128 c HA 0.519 5.092 4.570 0.004 0.000 0.266 128 c C 2.310 176.408 174.090 0.014 0.000 1.317 128 c CA 0.476 56.814 56.329 0.015 0.000 1.716 128 c CB -1.099 41.420 42.510 0.014 0.000 1.819 128 c HN 2.035 nan 8.230 nan 0.000 0.578 129 G N 1.528 110.338 108.800 0.016 0.000 2.283 129 G HA2 -0.185 3.778 3.960 0.004 0.000 0.280 129 G HA3 -0.185 3.778 3.960 0.004 0.000 0.280 129 G C 0.110 175.020 174.900 0.016 0.000 1.029 129 G CA 0.695 45.804 45.100 0.015 0.000 0.840 129 G HN 0.835 nan 8.290 nan 0.000 0.505 130 V N 0.000 119.927 119.914 0.021 0.000 2.409 130 V HA 0.000 4.123 4.120 0.004 0.000 0.244 130 V CA 0.000 62.315 62.300 0.025 0.000 1.235 130 V CB 0.000 31.840 31.823 0.027 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556