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 2hea_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGARAWV 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 0.000 176.579 176.600 -0.035 0.000 0.988 1 K CA 0.000 56.231 56.287 -0.094 0.000 0.838 1 K CB 0.000 32.364 32.500 -0.227 0.000 1.064 2 V N 5.243 125.127 119.914 -0.051 0.000 2.293 2 V HA 0.394 4.516 4.120 0.005 0.000 0.275 2 V C -0.284 175.827 176.094 0.028 0.000 1.021 2 V CA -0.589 61.742 62.300 0.052 0.000 0.815 2 V CB 0.237 32.086 31.823 0.042 0.000 1.025 2 V HN 0.582 nan 8.190 nan 0.000 0.448 3 F N 2.558 122.510 119.950 0.003 0.000 2.506 3 F HA 0.191 4.721 4.527 0.004 0.000 0.351 3 F C 1.259 177.008 175.800 -0.086 0.000 1.136 3 F CA 0.277 58.237 58.000 -0.067 0.000 1.298 3 F CB 0.595 39.507 39.000 -0.146 0.000 1.145 3 F HN 0.451 nan 8.300 nan 0.000 0.593 4 E N 2.038 122.282 120.200 0.072 0.000 2.313 4 E HA 0.158 4.511 4.350 0.005 0.000 0.272 4 E C 0.942 177.475 176.600 -0.113 0.000 1.038 4 E CA -0.623 55.780 56.400 0.005 0.000 0.863 4 E CB 1.330 31.028 29.700 -0.002 0.000 1.060 4 E HN 0.568 nan 8.360 nan 0.000 0.402 5 R N 1.605 121.997 120.500 -0.179 0.000 2.143 5 R HA -0.249 4.094 4.340 0.005 0.000 0.239 5 R C 1.817 178.002 176.300 -0.192 0.000 1.126 5 R CA 2.501 58.415 56.100 -0.310 0.000 0.927 5 R CB -0.490 29.771 30.300 -0.065 0.000 0.860 5 R HN 0.663 nan 8.270 nan 0.000 0.433 6 c N 0.472 119.026 118.600 -0.076 0.000 2.432 6 c HA -0.020 4.552 4.570 0.005 0.000 0.280 6 c C 2.542 176.615 174.090 -0.029 0.000 1.353 6 c CA 0.616 56.921 56.329 -0.040 0.000 1.766 6 c CB -0.865 41.636 42.510 -0.013 0.000 1.924 6 c HN 0.650 nan 8.230 nan 0.000 0.509 7 E N 0.711 120.905 120.200 -0.009 0.000 2.077 7 E HA -0.229 4.124 4.350 0.005 0.000 0.193 7 E C 2.073 178.715 176.600 0.069 0.000 0.989 7 E CA 1.116 57.548 56.400 0.054 0.000 0.800 7 E CB -0.176 29.580 29.700 0.093 0.000 0.746 7 E HN 0.527 nan 8.360 nan 0.000 0.452 8 L N 0.987 122.200 121.223 -0.017 0.000 2.027 8 L HA -0.079 4.264 4.340 0.005 0.000 0.206 8 L C 2.338 179.086 176.870 -0.204 0.000 1.074 8 L CA 2.171 56.850 54.840 -0.269 0.000 0.745 8 L CB -0.761 40.969 42.059 -0.550 0.000 0.898 8 L HN 0.159 nan 8.230 nan 0.000 0.433 9 A N -0.227 122.512 122.820 -0.134 0.000 1.892 9 A HA -0.262 4.061 4.320 0.005 0.000 0.218 9 A C 2.428 179.988 177.584 -0.039 0.000 1.188 9 A CA 2.094 54.096 52.037 -0.059 0.000 0.631 9 A CB -0.629 18.361 19.000 -0.016 0.000 0.822 9 A HN 0.523 nan 8.150 nan 0.000 0.447 10 R N -1.148 119.334 120.500 -0.028 0.000 2.096 10 R HA -0.086 4.257 4.340 0.005 0.000 0.235 10 R C 2.282 178.568 176.300 -0.024 0.000 1.127 10 R CA 1.758 57.849 56.100 -0.014 0.000 0.968 10 R CB -0.743 29.557 30.300 -0.000 0.000 0.861 10 R HN 0.569 nan 8.270 nan 0.000 0.440 11 T N 1.757 116.289 114.554 -0.036 0.000 2.737 11 T HA -0.066 4.287 4.350 0.005 0.000 0.265 11 T C 1.924 176.570 174.700 -0.090 0.000 1.038 11 T CA 0.971 63.044 62.100 -0.046 0.000 1.144 11 T CB -0.146 68.699 68.868 -0.038 0.000 0.866 11 T HN 0.129 nan 8.240 nan 0.000 0.434 12 L N 0.655 121.802 121.223 -0.126 0.000 2.079 12 L HA -0.117 4.226 4.340 0.005 0.000 0.210 12 L C 2.689 179.495 176.870 -0.107 0.000 1.081 12 L CA 1.379 56.135 54.840 -0.141 0.000 0.752 12 L CB -0.487 41.496 42.059 -0.126 0.000 0.896 12 L HN 0.238 nan 8.230 nan 0.000 0.433 13 K N 0.437 120.804 120.400 -0.056 0.000 2.057 13 K HA -0.211 4.112 4.320 0.005 0.000 0.206 13 K C 2.333 178.913 176.600 -0.033 0.000 1.050 13 K CA 1.235 57.505 56.287 -0.027 0.000 0.935 13 K CB -0.007 32.492 32.500 -0.002 0.000 0.715 13 K HN 0.063 nan 8.250 nan 0.000 0.439 14 R N 0.393 120.871 120.500 -0.036 0.000 2.120 14 R HA -0.026 4.316 4.340 0.005 0.000 0.234 14 R C 1.736 178.007 176.300 -0.047 0.000 1.123 14 R CA 1.035 57.117 56.100 -0.030 0.000 0.975 14 R CB -0.054 30.233 30.300 -0.022 0.000 0.866 14 R HN 0.225 nan 8.270 nan 0.000 0.446 15 L N -0.147 121.029 121.223 -0.078 0.000 2.627 15 L HA 0.174 4.517 4.340 0.005 0.000 0.233 15 L C 0.848 177.637 176.870 -0.135 0.000 1.144 15 L CA 0.434 55.208 54.840 -0.110 0.000 0.892 15 L CB 0.202 42.175 42.059 -0.143 0.000 1.039 15 L HN 0.497 nan 8.230 nan 0.000 0.442 16 G N -0.152 108.592 108.800 -0.092 0.000 2.225 16 G HA2 -0.280 3.682 3.960 0.005 0.000 0.264 16 G HA3 -0.280 3.682 3.960 0.005 0.000 0.264 16 G C 0.739 175.593 174.900 -0.077 0.000 1.060 16 G CA 0.190 45.256 45.100 -0.057 0.000 0.833 16 G HN 0.156 nan 8.290 nan 0.000 0.498 17 M N -0.165 119.348 119.600 -0.146 0.000 2.476 17 M HA 0.127 4.610 4.480 0.005 0.000 0.262 17 M C 0.911 177.271 176.300 0.100 0.000 1.111 17 M CA 0.188 55.352 55.300 -0.228 0.000 1.127 17 M CB -0.431 31.812 32.600 -0.594 0.000 1.376 17 M HN 0.271 nan 8.290 nan 0.000 0.465 18 D N 1.247 121.712 120.400 0.109 0.000 2.389 18 D HA 0.272 4.915 4.640 0.005 0.000 0.263 18 D C 1.212 177.622 176.300 0.182 0.000 1.255 18 D CA 1.332 55.435 54.000 0.171 0.000 0.914 18 D CB 0.189 41.052 40.800 0.105 0.000 1.116 18 D HN 0.580 nan 8.370 nan 0.000 0.502 19 G N 3.682 112.614 108.800 0.221 0.000 2.159 19 G HA2 -0.341 3.622 3.960 0.005 0.000 0.256 19 G HA3 -0.341 3.622 3.960 0.005 0.000 0.256 19 G C 0.328 175.324 174.900 0.161 0.000 0.977 19 G CA 0.193 45.382 45.100 0.149 0.000 0.652 19 G HN 0.604 nan 8.290 nan 0.000 0.531 20 Y N 2.646 123.050 120.300 0.173 0.000 2.745 20 Y HA 0.310 4.863 4.550 0.005 0.000 0.335 20 Y C 1.524 177.502 175.900 0.131 0.000 1.212 20 Y CA 0.590 58.776 58.100 0.144 0.000 1.535 20 Y CB 0.294 38.841 38.460 0.146 0.000 1.220 20 Y HN 0.363 nan 8.280 nan 0.000 0.531 21 R N 3.951 124.182 120.500 -0.449 0.000 3.516 21 R HA -0.212 4.131 4.340 0.005 0.000 0.271 21 R C 1.011 177.230 176.300 -0.136 0.000 1.098 21 R CA 0.962 56.876 56.100 -0.310 0.000 0.732 21 R CB -2.286 27.836 30.300 -0.298 0.000 1.152 21 R HN 1.434 nan 8.270 nan 0.000 0.455 22 G N -0.457 108.293 108.800 -0.084 0.000 2.162 22 G HA2 -0.324 3.639 3.960 0.005 0.000 0.260 22 G HA3 -0.324 3.639 3.960 0.005 0.000 0.260 22 G C 0.257 175.124 174.900 -0.055 0.000 0.976 22 G CA 0.370 45.438 45.100 -0.053 0.000 0.655 22 G HN 0.436 nan 8.290 nan 0.000 0.533 23 I N 2.545 123.086 120.570 -0.048 0.000 2.297 23 I HA 0.375 4.548 4.170 0.005 0.000 0.291 23 I C 1.196 177.304 176.117 -0.015 0.000 1.033 23 I CA -0.256 60.941 61.300 -0.172 0.000 1.253 23 I CB 1.384 39.071 38.000 -0.521 0.000 1.396 23 I HN 0.319 nan 8.210 nan 0.000 0.476 24 S N 5.535 121.227 115.700 -0.013 0.000 2.584 24 S HA 0.073 4.546 4.470 0.005 0.000 0.270 24 S C 0.988 175.689 174.600 0.169 0.000 1.346 24 S CA -0.630 57.623 58.200 0.089 0.000 1.018 24 S CB 1.213 64.460 63.200 0.078 0.000 0.899 24 S HN 0.608 nan 8.310 nan 0.000 0.542 25 L N 2.430 123.791 121.223 0.230 0.000 2.012 25 L HA -0.001 4.342 4.340 0.005 0.000 0.210 25 L C 2.666 179.677 176.870 0.235 0.000 1.073 25 L CA 2.485 57.493 54.840 0.280 0.000 0.748 25 L CB -1.598 40.565 42.059 0.174 0.000 0.891 25 L HN 0.967 nan 8.230 nan 0.000 0.431 26 A N -0.800 122.128 122.820 0.180 0.000 2.024 26 A HA -0.221 4.102 4.320 0.005 0.000 0.220 26 A C 2.113 179.783 177.584 0.144 0.000 1.164 26 A CA 1.874 54.030 52.037 0.198 0.000 0.643 26 A CB -0.739 18.388 19.000 0.212 0.000 0.806 26 A HN 0.656 nan 8.150 nan 0.000 0.451 27 N N -1.244 117.513 118.700 0.096 0.000 2.207 27 N HA -0.140 4.603 4.740 0.005 0.000 0.182 27 N C 1.603 177.097 175.510 -0.028 0.000 1.020 27 N CA 1.262 54.346 53.050 0.056 0.000 0.858 27 N CB -0.329 38.164 38.487 0.011 0.000 0.991 27 N HN 0.773 nan 8.380 nan 0.000 0.427 28 W N 1.299 122.595 121.300 -0.006 0.000 2.363 28 W HA 0.009 4.671 4.660 0.004 0.000 0.296 28 W C 2.406 178.945 176.519 0.035 0.000 1.212 28 W CA 0.212 57.528 57.345 -0.048 0.000 1.260 28 W CB -0.136 29.289 29.460 -0.059 0.000 1.131 28 W HN 0.001 nan 8.180 nan 0.000 0.530 29 M N -0.818 118.927 119.600 0.242 0.000 2.117 29 M HA -0.196 4.286 4.480 0.005 0.000 0.262 29 M C 2.215 178.469 176.300 -0.077 0.000 1.065 29 M CA 1.258 56.652 55.300 0.156 0.000 1.114 29 M CB -1.941 30.770 32.600 0.185 0.000 1.361 29 M HN 0.203 nan 8.290 nan 0.000 0.408 30 c N 0.562 118.922 118.600 -0.399 0.000 2.429 30 c HA -0.150 4.423 4.570 0.005 0.000 0.277 30 c C 2.806 176.847 174.090 -0.081 0.000 1.262 30 c CA 0.792 56.699 56.329 -0.705 0.000 1.733 30 c CB -1.243 40.953 42.510 -0.524 0.000 2.010 30 c HN 0.516 nan 8.230 nan 0.000 0.483 31 L N 2.033 123.284 121.223 0.047 0.000 2.017 31 L HA 0.063 4.406 4.340 0.005 0.000 0.208 31 L C 2.665 179.575 176.870 0.067 0.000 1.073 31 L CA 2.657 57.544 54.840 0.079 0.000 0.745 31 L CB -1.054 40.954 42.059 -0.084 0.000 0.894 31 L HN 0.346 nan 8.230 nan 0.000 0.432 32 A N -0.470 122.422 122.820 0.120 0.000 1.933 32 A HA -0.256 4.067 4.320 0.005 0.000 0.218 32 A C 2.323 179.799 177.584 -0.181 0.000 1.175 32 A CA 1.951 53.996 52.037 0.014 0.000 0.628 32 A CB -0.648 18.381 19.000 0.048 0.000 0.814 32 A HN 0.489 nan 8.150 nan 0.000 0.444 33 K N -0.793 119.409 120.400 -0.329 0.000 2.032 33 K HA -0.179 4.144 4.320 0.005 0.000 0.209 33 K C 1.508 177.690 176.600 -0.697 0.000 1.048 33 K CA 1.977 57.752 56.287 -0.853 0.000 0.927 33 K CB -0.606 31.455 32.500 -0.730 0.000 0.712 33 K HN 0.634 nan 8.250 nan 0.000 0.441 34 W N 0.910 122.109 121.300 -0.168 0.000 2.658 34 W HA 0.109 4.771 4.660 0.002 0.000 0.263 34 W C 2.004 178.492 176.519 -0.052 0.000 1.274 34 W CA 0.106 57.398 57.345 -0.088 0.000 1.343 34 W CB 0.285 29.715 29.460 -0.050 0.000 1.106 34 W HN 0.078 nan 8.180 nan 0.000 0.615 35 E N -0.260 120.004 120.200 0.106 0.000 2.076 35 E HA -0.093 4.259 4.350 0.005 0.000 0.190 35 E C 1.950 178.575 176.600 0.041 0.000 0.979 35 E CA 1.790 58.252 56.400 0.104 0.000 0.807 35 E CB -0.395 29.363 29.700 0.097 0.000 0.761 35 E HN 0.315 nan 8.360 nan 0.000 0.454 36 S N -2.402 113.269 115.700 -0.049 0.000 2.744 36 S HA 0.322 4.795 4.470 0.005 0.000 0.265 36 S C 1.311 175.838 174.600 -0.122 0.000 1.065 36 S CA 0.442 58.608 58.200 -0.056 0.000 1.191 36 S CB 1.094 64.269 63.200 -0.041 0.000 1.150 36 S HN 0.238 nan 8.310 nan 0.000 0.646 37 G N 1.432 110.064 108.800 -0.279 0.000 2.198 37 G HA2 -0.310 3.652 3.960 0.005 0.000 0.257 37 G HA3 -0.310 3.652 3.960 0.005 0.000 0.257 37 G C 0.240 174.987 174.900 -0.255 0.000 1.042 37 G CA -0.016 44.844 45.100 -0.401 0.000 0.791 37 G HN 0.978 nan 8.290 nan 0.000 0.502 38 Y N -3.023 117.226 120.300 -0.085 0.000 3.929 38 Y HA -0.248 4.306 4.550 0.005 0.000 0.225 38 Y C 0.955 176.877 175.900 0.036 0.000 1.200 38 Y CA 0.471 58.539 58.100 -0.054 0.000 1.791 38 Y CB -1.728 36.737 38.460 0.009 0.000 1.561 38 Y HN 0.564 nan 8.280 nan 0.000 0.657 39 N N 1.157 119.918 118.700 0.103 0.000 2.444 39 N HA 0.200 4.943 4.740 0.005 0.000 0.262 39 N C 0.863 176.417 175.510 0.073 0.000 0.974 39 N CA 0.246 53.351 53.050 0.092 0.000 0.933 39 N CB 1.318 39.831 38.487 0.044 0.000 1.137 39 N HN 0.221 nan 8.380 nan 0.000 0.498 40 T N 1.021 115.640 114.554 0.108 0.000 3.035 40 T HA -0.108 4.245 4.350 0.005 0.000 0.268 40 T C 1.260 176.009 174.700 0.081 0.000 1.109 40 T CA 0.864 63.018 62.100 0.089 0.000 1.119 40 T CB -0.078 68.868 68.868 0.130 0.000 0.900 40 T HN 0.683 nan 8.240 nan 0.000 0.503 41 R N 1.083 121.626 120.500 0.071 0.000 2.362 41 R HA 0.652 4.995 4.340 0.005 0.000 0.227 41 R C 0.843 177.188 176.300 0.075 0.000 0.905 41 R CA 0.004 56.149 56.100 0.076 0.000 1.067 41 R CB -0.209 30.124 30.300 0.056 0.000 1.078 41 R HN 0.277 nan 8.270 nan 0.000 0.516 42 A N 1.546 124.404 122.820 0.063 0.000 2.540 42 A HA 0.327 4.649 4.320 0.005 0.000 0.239 42 A C 0.100 177.713 177.584 0.050 0.000 1.061 42 A CA 0.543 52.609 52.037 0.049 0.000 0.758 42 A CB 0.048 19.070 19.000 0.038 0.000 0.991 42 A HN 0.530 nan 8.150 nan 0.000 0.502 43 T N 0.162 114.725 114.554 0.014 0.000 2.909 43 T HA 0.677 5.030 4.350 0.005 0.000 0.299 43 T C -0.873 173.800 174.700 -0.043 0.000 1.073 43 T CA -0.944 61.118 62.100 -0.063 0.000 0.999 43 T CB 1.470 70.285 68.868 -0.088 0.000 1.098 43 T HN 0.562 nan 8.240 nan 0.000 0.477 44 N N 0.553 119.208 118.700 -0.075 0.000 2.500 44 N HA 0.331 5.074 4.740 0.005 0.000 0.291 44 N C -1.936 173.583 175.510 0.015 0.000 1.092 44 N CA -0.645 52.404 53.050 -0.001 0.000 0.890 44 N CB 1.766 40.266 38.487 0.021 0.000 1.466 44 N HN 0.774 nan 8.380 nan 0.000 0.507 45 Y N 2.322 122.582 120.300 -0.067 0.000 2.359 45 Y HA 0.298 4.850 4.550 0.003 0.000 0.334 45 Y C -0.342 175.548 175.900 -0.017 0.000 1.058 45 Y CA -0.393 57.676 58.100 -0.051 0.000 1.244 45 Y CB 0.611 39.051 38.460 -0.033 0.000 1.187 45 Y HN 0.447 nan 8.280 nan 0.000 0.510 46 N N 6.202 124.525 118.700 -0.628 0.000 2.678 46 N HA 0.175 4.917 4.740 0.005 0.000 0.231 46 N C 0.467 175.483 175.510 -0.823 0.000 1.038 46 N CA 0.271 53.023 53.050 -0.496 0.000 0.932 46 N CB 1.650 39.983 38.487 -0.258 0.000 1.176 46 N HN 0.886 nan 8.380 nan 0.000 0.511 47 A N 2.067 124.485 122.820 -0.669 0.000 1.978 47 A HA -0.110 4.213 4.320 0.005 0.000 0.220 47 A C 2.115 179.574 177.584 -0.209 0.000 1.170 47 A CA 1.947 53.739 52.037 -0.408 0.000 0.636 47 A CB -0.676 18.297 19.000 -0.044 0.000 0.810 47 A HN 0.597 nan 8.150 nan 0.000 0.448 48 G N 0.249 108.948 108.800 -0.168 0.000 2.450 48 G HA2 -0.200 3.762 3.960 0.005 0.000 0.220 48 G HA3 -0.200 3.762 3.960 0.005 0.000 0.220 48 G C 0.957 175.804 174.900 -0.088 0.000 1.130 48 G CA 1.520 46.564 45.100 -0.093 0.000 0.760 48 G HN 0.729 nan 8.290 nan 0.000 0.557 49 D N -2.238 118.083 120.400 -0.131 0.000 2.527 49 D HA 0.063 4.706 4.640 0.005 0.000 0.224 49 D C 1.017 177.261 176.300 -0.093 0.000 1.217 49 D CA -0.529 53.416 54.000 -0.092 0.000 0.819 49 D CB -0.284 40.474 40.800 -0.069 0.000 1.061 49 D HN 0.263 nan 8.370 nan 0.000 0.515 50 R N -0.116 120.293 120.500 -0.152 0.000 3.776 50 R HA -0.132 4.210 4.340 0.005 0.000 0.312 50 R C -0.275 176.051 176.300 0.043 0.000 1.181 50 R CA 1.022 57.113 56.100 -0.014 0.000 0.836 50 R CB -2.932 27.421 30.300 0.089 0.000 1.324 50 R HN 0.508 nan 8.270 nan 0.000 0.501 51 S N -1.074 114.574 115.700 -0.086 0.000 2.664 51 S HA 0.764 5.237 4.470 0.005 0.000 0.304 51 S C 0.008 174.620 174.600 0.021 0.000 1.099 51 S CA -0.600 57.605 58.200 0.010 0.000 1.003 51 S CB 2.936 66.118 63.200 -0.030 0.000 1.092 51 S HN 0.099 nan 8.310 nan 0.000 0.525 52 T N 1.580 116.191 114.554 0.095 0.000 2.893 52 T HA 0.504 4.857 4.350 0.005 0.000 0.293 52 T C -1.704 172.942 174.700 -0.090 0.000 1.027 52 T CA -0.724 61.355 62.100 -0.036 0.000 0.988 52 T CB 1.380 70.150 68.868 -0.165 0.000 1.043 52 T HN 0.625 nan 8.240 nan 0.000 0.461 53 D N 1.789 122.106 120.400 -0.138 0.000 2.232 53 D HA 0.364 5.007 4.640 0.005 0.000 0.242 53 D C -0.907 175.321 176.300 -0.120 0.000 1.093 53 D CA -0.005 54.009 54.000 0.024 0.000 0.845 53 D CB 1.056 41.917 40.800 0.102 0.000 1.124 53 D HN 0.437 nan 8.370 nan 0.000 0.467 54 Y N 0.499 120.910 120.300 0.186 0.000 2.364 54 Y HA 0.508 5.061 4.550 0.006 0.000 0.340 54 Y C 1.177 177.167 175.900 0.150 0.000 0.975 54 Y CA -0.330 57.861 58.100 0.153 0.000 1.089 54 Y CB 2.140 40.684 38.460 0.141 0.000 1.192 54 Y HN 0.640 nan 8.280 nan 0.000 0.454 55 G N 1.942 110.896 108.800 0.256 0.000 2.660 55 G HA2 -0.283 3.680 3.960 0.005 0.000 0.215 55 G HA3 -0.283 3.680 3.960 0.005 0.000 0.215 55 G C 0.543 175.481 174.900 0.064 0.000 1.345 55 G CA -0.128 45.067 45.100 0.158 0.000 0.877 55 G HN 0.830 nan 8.290 nan 0.000 0.549 56 I N -0.524 120.007 120.570 -0.065 0.000 2.361 56 I HA 0.027 4.200 4.170 0.005 0.000 0.251 56 I C 2.048 177.952 176.117 -0.355 0.000 1.133 56 I CA 1.739 62.877 61.300 -0.270 0.000 1.413 56 I CB -0.140 37.570 38.000 -0.482 0.000 1.073 56 I HN 0.407 nan 8.210 nan 0.000 0.424 57 F N 0.241 120.222 119.950 0.052 0.000 2.695 57 F HA 0.180 4.710 4.527 0.005 0.000 0.303 57 F C 0.606 176.533 175.800 0.212 0.000 1.091 57 F CA -0.433 57.581 58.000 0.024 0.000 1.300 57 F CB 0.286 39.292 39.000 0.011 0.000 1.071 57 F HN -0.027 nan 8.300 nan 0.000 0.578 58 Q N 1.340 121.345 119.800 0.342 0.000 2.443 58 Q HA -0.205 4.138 4.340 0.005 0.000 0.337 58 Q C -0.320 175.971 176.000 0.485 0.000 1.401 58 Q CA 0.652 56.667 55.803 0.354 0.000 0.943 58 Q CB -1.866 27.052 28.738 0.300 0.000 1.177 58 Q HN 0.516 nan 8.270 nan 0.000 0.394 59 I N 1.017 121.875 120.570 0.480 0.000 2.496 59 I HA 0.067 4.240 4.170 0.005 0.000 0.285 59 I C 1.302 177.703 176.117 0.473 0.000 1.080 59 I CA 0.004 61.576 61.300 0.453 0.000 1.404 59 I CB 0.551 38.775 38.000 0.373 0.000 1.403 59 I HN 0.157 nan 8.210 nan 0.000 0.539 60 N N 3.747 122.759 118.700 0.520 0.000 2.514 60 N HA 0.014 4.757 4.740 0.005 0.000 0.277 60 N C 0.973 176.721 175.510 0.396 0.000 1.126 60 N CA -0.088 53.227 53.050 0.441 0.000 0.978 60 N CB 1.291 40.010 38.487 0.386 0.000 1.106 60 N HN 0.713 nan 8.380 nan 0.000 0.461 61 S N 3.196 119.075 115.700 0.298 0.000 2.515 61 S HA -0.072 4.400 4.470 0.005 0.000 0.231 61 S C 1.680 176.268 174.600 -0.020 0.000 0.987 61 S CA 0.318 58.636 58.200 0.197 0.000 0.936 61 S CB 0.028 63.407 63.200 0.298 0.000 0.766 61 S HN 0.694 nan 8.310 nan 0.000 0.528 62 R N -0.142 120.248 120.500 -0.183 0.000 2.115 62 R HA 0.026 4.368 4.340 0.005 0.000 0.226 62 R C 1.081 176.931 176.300 -0.749 0.000 1.100 62 R CA 1.387 57.168 56.100 -0.532 0.000 0.980 62 R CB -0.079 29.713 30.300 -0.848 0.000 0.875 62 R HN 0.622 nan 8.270 nan 0.000 0.445 63 Y N -3.334 116.732 120.300 -0.390 0.000 2.652 63 Y HA 0.157 4.710 4.550 0.004 0.000 0.275 63 Y C 1.367 176.793 175.900 -0.791 0.000 1.133 63 Y CA -0.488 57.155 58.100 -0.761 0.000 1.246 63 Y CB -0.116 37.550 38.460 -1.324 0.000 1.334 63 Y HN -0.005 nan 8.280 nan 0.000 0.493 64 W N 0.408 121.791 121.300 0.139 0.000 2.574 64 W HA 0.226 4.888 4.660 0.004 0.000 0.282 64 W C 0.606 177.138 176.519 0.022 0.000 1.197 64 W CA 0.218 57.601 57.345 0.064 0.000 1.376 64 W CB -0.056 29.452 29.460 0.081 0.000 1.091 64 W HN 0.012 nan 8.180 nan 0.000 0.569 65 c N -0.474 118.250 118.600 0.207 0.000 3.080 65 c HA 0.653 5.225 4.570 0.005 0.000 0.307 65 c C -0.560 173.551 174.090 0.034 0.000 1.311 65 c CA -1.398 54.991 56.329 0.099 0.000 1.533 65 c CB 0.956 43.506 42.510 0.068 0.000 1.970 65 c HN 0.185 nan 8.230 nan 0.000 0.467 66 N N 0.972 119.673 118.700 0.002 0.000 2.425 66 N HA 0.458 5.201 4.740 0.005 0.000 0.268 66 N C 0.029 175.517 175.510 -0.038 0.000 0.991 66 N CA -0.071 52.975 53.050 -0.007 0.000 0.931 66 N CB 1.011 39.503 38.487 0.007 0.000 1.130 66 N HN 0.869 nan 8.380 nan 0.000 0.493 67 D N 2.084 122.479 120.400 -0.008 0.000 2.500 67 D HA 0.201 4.843 4.640 0.005 0.000 0.217 67 D C 1.178 177.497 176.300 0.031 0.000 1.159 67 D CA 0.286 54.287 54.000 0.002 0.000 0.828 67 D CB -0.314 40.530 40.800 0.073 0.000 1.039 67 D HN 0.677 nan 8.370 nan 0.000 0.512 68 G N 2.178 110.991 108.800 0.022 0.000 2.412 68 G HA2 -0.444 3.518 3.960 0.005 0.000 0.252 68 G HA3 -0.444 3.518 3.960 0.005 0.000 0.252 68 G C 1.030 175.946 174.900 0.027 0.000 1.038 68 G CA 0.875 45.987 45.100 0.020 0.000 0.628 68 G HN 0.623 nan 8.290 nan 0.000 0.531 69 K N 0.158 120.586 120.400 0.046 0.000 2.372 69 K HA 0.350 4.673 4.320 0.005 0.000 0.200 69 K C -0.001 176.636 176.600 0.061 0.000 1.022 69 K CA 0.488 56.805 56.287 0.050 0.000 1.125 69 K CB 0.403 32.935 32.500 0.053 0.000 0.855 69 K HN 0.223 nan 8.250 nan 0.000 0.524 70 T N 4.102 118.688 114.554 0.052 0.000 2.733 70 T HA 0.283 4.636 4.350 0.005 0.000 0.294 70 T C -2.579 172.115 174.700 -0.011 0.000 0.956 70 T CA -1.497 60.623 62.100 0.033 0.000 0.987 70 T CB 1.400 70.284 68.868 0.026 0.000 0.920 70 T HN 0.054 nan 8.240 nan 0.000 0.470 71 P HA 0.210 nan 4.420 nan 0.000 0.265 71 P C 0.946 178.208 177.300 -0.063 0.000 1.193 71 P CA 0.304 63.387 63.100 -0.029 0.000 0.765 71 P CB 0.270 31.958 31.700 -0.020 0.000 0.823 72 G N 2.062 110.829 108.800 -0.056 0.000 2.422 72 G HA2 -0.083 3.880 3.960 0.005 0.000 0.301 72 G HA3 -0.083 3.880 3.960 0.005 0.000 0.301 72 G C 0.397 175.225 174.900 -0.120 0.000 0.981 72 G CA 0.201 45.258 45.100 -0.072 0.000 0.994 72 G HN 0.813 nan 8.290 nan 0.000 0.514 73 A N -1.179 121.570 122.820 -0.120 0.000 2.282 73 A HA 0.946 5.269 4.320 0.005 0.000 0.319 73 A C 0.587 178.093 177.584 -0.130 0.000 1.121 73 A CA 0.059 51.990 52.037 -0.176 0.000 0.836 73 A CB 1.703 20.615 19.000 -0.147 0.000 1.146 73 A HN 1.874 nan 8.150 nan 0.000 0.494 74 V N -0.683 119.132 119.914 -0.165 0.000 3.103 74 V HA 0.780 4.903 4.120 0.005 0.000 0.318 74 V C -0.423 175.613 176.094 -0.097 0.000 1.114 74 V CA -0.869 61.369 62.300 -0.103 0.000 1.020 74 V CB 2.038 33.804 31.823 -0.094 0.000 1.085 74 V HN 0.839 nan 8.190 nan 0.000 0.446 75 N N 0.725 119.398 118.700 -0.044 0.000 2.790 75 N HA 0.552 5.295 4.740 0.005 0.000 0.256 75 N C 0.517 175.968 175.510 -0.099 0.000 1.409 75 N CA 0.201 53.241 53.050 -0.017 0.000 0.799 75 N CB 1.006 39.523 38.487 0.050 0.000 1.170 75 N HN 1.011 nan 8.380 nan 0.000 0.507 76 A N 0.534 123.278 122.820 -0.126 0.000 1.972 76 A HA -0.094 4.229 4.320 0.005 0.000 0.219 76 A C 1.906 179.284 177.584 -0.344 0.000 1.169 76 A CA 1.165 53.088 52.037 -0.190 0.000 0.635 76 A CB -0.511 18.480 19.000 -0.016 0.000 0.810 76 A HN 0.665 nan 8.150 nan 0.000 0.446 77 c N -1.642 116.910 118.600 -0.079 0.000 2.500 77 c HA 0.176 4.749 4.570 0.005 0.000 0.273 77 c C 0.653 174.685 174.090 -0.097 0.000 1.428 77 c CA 0.244 56.540 56.329 -0.056 0.000 1.766 77 c CB -2.011 40.561 42.510 0.103 0.000 1.817 77 c HN 0.804 nan 8.230 nan 0.000 0.543 78 H N -0.935 118.189 119.070 0.090 0.000 2.677 78 H HA -0.141 4.418 4.556 0.005 0.000 0.321 78 H C -0.433 174.921 175.328 0.043 0.000 1.171 78 H CA 0.170 56.250 56.048 0.053 0.000 1.139 78 H CB -1.696 28.093 29.762 0.044 0.000 1.515 78 H HN 0.466 nan 8.280 nan 0.000 0.423 79 L N -0.177 121.109 121.223 0.104 0.000 2.393 79 L HA 0.464 4.807 4.340 0.005 0.000 0.260 79 L C 0.299 177.185 176.870 0.027 0.000 1.002 79 L CA -0.937 53.941 54.840 0.063 0.000 0.818 79 L CB 2.211 44.302 42.059 0.054 0.000 1.369 79 L HN 0.224 nan 8.230 nan 0.000 0.412 80 S N -0.422 115.278 115.700 0.000 0.000 2.584 80 S HA 0.098 4.571 4.470 0.005 0.000 0.273 80 S C 1.032 175.571 174.600 -0.103 0.000 1.311 80 S CA -0.657 57.518 58.200 -0.041 0.000 1.034 80 S CB 1.055 64.233 63.200 -0.035 0.000 0.939 80 S HN 0.716 nan 8.310 nan 0.000 0.513 81 c N 3.303 121.770 118.600 -0.222 0.000 2.419 81 c HA -0.008 4.565 4.570 0.005 0.000 0.283 81 c C 3.001 176.846 174.090 -0.409 0.000 1.373 81 c CA 0.959 57.002 56.329 -0.476 0.000 1.781 81 c CB -1.834 40.001 42.510 -1.126 0.000 1.886 81 c HN 0.990 nan 8.230 nan 0.000 0.520 82 S N 0.989 116.551 115.700 -0.229 0.000 2.383 82 S HA -0.140 4.333 4.470 0.005 0.000 0.229 82 S C 2.041 176.617 174.600 -0.040 0.000 1.030 82 S CA 1.465 59.606 58.200 -0.099 0.000 1.002 82 S CB -0.238 62.932 63.200 -0.051 0.000 0.829 82 S HN 0.655 nan 8.310 nan 0.000 0.467 83 A N 0.835 123.634 122.820 -0.036 0.000 2.070 83 A HA 0.117 4.440 4.320 0.005 0.000 0.220 83 A C 1.778 179.377 177.584 0.025 0.000 1.159 83 A CA 0.966 53.005 52.037 0.002 0.000 0.656 83 A CB -0.511 18.494 19.000 0.008 0.000 0.800 83 A HN 0.600 nan 8.150 nan 0.000 0.453 84 L N -0.784 120.455 121.223 0.026 0.000 2.627 84 L HA 0.203 4.546 4.340 0.005 0.000 0.232 84 L C 0.858 177.795 176.870 0.112 0.000 1.150 84 L CA 0.008 54.899 54.840 0.084 0.000 0.917 84 L CB -0.027 42.110 42.059 0.131 0.000 1.104 84 L HN 0.324 nan 8.230 nan 0.000 0.445 85 L N -1.171 120.104 121.223 0.086 0.000 3.016 85 L HA 0.224 4.567 4.340 0.005 0.000 0.267 85 L C 0.574 177.485 176.870 0.069 0.000 1.182 85 L CA -0.121 54.779 54.840 0.100 0.000 0.997 85 L CB 0.343 42.472 42.059 0.118 0.000 1.354 85 L HN 0.295 nan 8.230 nan 0.000 0.569 86 Q N 0.210 120.044 119.800 0.057 0.000 2.382 86 Q HA 0.034 4.376 4.340 0.005 0.000 0.229 86 Q C 0.092 176.125 176.000 0.055 0.000 1.006 86 Q CA -0.388 55.442 55.803 0.045 0.000 0.916 86 Q CB 1.240 30.001 28.738 0.037 0.000 1.235 86 Q HN 0.012 nan 8.270 nan 0.000 0.512 87 D N 0.154 120.576 120.400 0.036 0.000 2.234 87 D HA -0.082 4.561 4.640 0.005 0.000 0.205 87 D C 0.111 176.461 176.300 0.084 0.000 0.962 87 D CA 0.816 54.834 54.000 0.030 0.000 0.855 87 D CB 0.069 40.847 40.800 -0.036 0.000 0.951 87 D HN 0.326 nan 8.370 nan 0.000 0.500 88 N N 1.359 120.099 118.700 0.067 0.000 2.408 88 N HA 0.027 4.770 4.740 0.005 0.000 0.257 88 N C 0.848 176.406 175.510 0.081 0.000 1.064 88 N CA -0.150 52.948 53.050 0.079 0.000 0.952 88 N CB 0.677 39.188 38.487 0.040 0.000 1.093 88 N HN 0.114 nan 8.380 nan 0.000 0.490 89 I N 1.239 121.865 120.570 0.094 0.000 3.749 89 I HA 0.210 4.383 4.170 0.005 0.000 0.314 89 I C 1.481 177.602 176.117 0.006 0.000 1.267 89 I CA -0.250 61.070 61.300 0.033 0.000 1.169 89 I CB -0.026 37.942 38.000 -0.052 0.000 1.009 89 I HN 0.320 nan 8.210 nan 0.000 0.444 90 A N 1.967 124.790 122.820 0.006 0.000 1.892 90 A HA -0.238 4.084 4.320 0.005 0.000 0.218 90 A C 1.946 179.519 177.584 -0.018 0.000 1.188 90 A CA 2.352 54.378 52.037 -0.018 0.000 0.631 90 A CB -0.601 18.392 19.000 -0.011 0.000 0.822 90 A HN 0.500 nan 8.150 nan 0.000 0.447 91 D N -0.261 120.143 120.400 0.006 0.000 2.117 91 D HA -0.011 4.632 4.640 0.005 0.000 0.198 91 D C 2.282 178.599 176.300 0.028 0.000 0.982 91 D CA 1.479 55.487 54.000 0.014 0.000 0.828 91 D CB -0.466 40.349 40.800 0.026 0.000 0.967 91 D HN 0.423 nan 8.370 nan 0.000 0.464 92 A N 0.637 123.492 122.820 0.057 0.000 1.933 92 A HA -0.128 4.195 4.320 0.005 0.000 0.218 92 A C 2.526 180.186 177.584 0.126 0.000 1.175 92 A CA 1.085 53.200 52.037 0.130 0.000 0.628 92 A CB -0.686 18.403 19.000 0.148 0.000 0.814 92 A HN 0.143 nan 8.150 nan 0.000 0.444 93 V N -0.337 119.600 119.914 0.039 0.000 2.358 93 V HA -0.201 3.921 4.120 0.005 0.000 0.246 93 V C 3.041 178.987 176.094 -0.246 0.000 1.047 93 V CA 1.812 64.035 62.300 -0.128 0.000 1.035 93 V CB -0.998 30.726 31.823 -0.165 0.000 0.658 93 V HN 0.611 nan 8.190 nan 0.000 0.452 94 A N -1.342 121.385 122.820 -0.155 0.000 1.933 94 A HA -0.287 4.036 4.320 0.005 0.000 0.218 94 A C 2.384 179.889 177.584 -0.132 0.000 1.175 94 A CA 2.087 54.031 52.037 -0.155 0.000 0.628 94 A CB -1.075 17.878 19.000 -0.078 0.000 0.814 94 A HN 0.616 nan 8.150 nan 0.000 0.444 95 c N -0.982 117.572 118.600 -0.077 0.000 2.475 95 c HA 0.272 4.845 4.570 0.005 0.000 0.279 95 c C 3.123 177.128 174.090 -0.142 0.000 1.322 95 c CA 0.859 57.156 56.329 -0.054 0.000 1.734 95 c CB -1.248 41.281 42.510 0.032 0.000 2.005 95 c HN 0.668 nan 8.230 nan 0.000 0.495 96 A N 0.541 123.259 122.820 -0.169 0.000 1.933 96 A HA -0.166 4.156 4.320 0.005 0.000 0.218 96 A C 2.215 179.692 177.584 -0.178 0.000 1.175 96 A CA 1.742 53.655 52.037 -0.207 0.000 0.628 96 A CB -0.562 18.040 19.000 -0.665 0.000 0.814 96 A HN 0.750 nan 8.150 nan 0.000 0.444 97 K N -0.903 119.303 120.400 -0.324 0.000 2.097 97 K HA -0.177 4.145 4.320 0.005 0.000 0.206 97 K C 2.321 178.923 176.600 0.003 0.000 1.049 97 K CA 1.517 57.628 56.287 -0.294 0.000 0.933 97 K CB -0.139 31.934 32.500 -0.713 0.000 0.717 97 K HN 0.352 nan 8.250 nan 0.000 0.442 98 R N 1.421 121.877 120.500 -0.074 0.000 2.073 98 R HA -0.100 4.243 4.340 0.005 0.000 0.234 98 R C 1.924 178.142 176.300 -0.135 0.000 1.134 98 R CA 1.363 57.449 56.100 -0.024 0.000 0.952 98 R CB -0.836 29.465 30.300 0.002 0.000 0.850 98 R HN -0.048 nan 8.270 nan 0.000 0.433 99 V N 0.778 120.418 119.914 -0.457 0.000 2.252 99 V HA -0.278 3.844 4.120 0.005 0.000 0.249 99 V C 2.315 178.204 176.094 -0.341 0.000 1.056 99 V CA 2.090 63.852 62.300 -0.896 0.000 1.022 99 V CB -0.761 30.379 31.823 -1.139 0.000 0.641 99 V HN 0.482 nan 8.190 nan 0.000 0.445 100 V N -1.486 118.387 119.914 -0.069 0.000 3.141 100 V HA -0.063 4.060 4.120 0.005 0.000 0.265 100 V C 2.161 178.277 176.094 0.036 0.000 1.126 100 V CA 1.629 63.948 62.300 0.031 0.000 1.141 100 V CB -1.062 30.873 31.823 0.188 0.000 0.743 100 V HN 0.418 nan 8.190 nan 0.000 0.492 101 R N 0.234 120.774 120.500 0.066 0.000 2.323 101 R HA 0.068 4.411 4.340 0.005 0.000 0.198 101 R C 0.037 176.355 176.300 0.031 0.000 0.988 101 R CA 0.325 56.460 56.100 0.058 0.000 1.041 101 R CB -0.063 30.298 30.300 0.103 0.000 0.926 101 R HN 0.581 nan 8.270 nan 0.000 0.476 102 D N -0.510 119.905 120.400 0.024 0.000 2.253 102 D HA 0.094 4.737 4.640 0.005 0.000 0.249 102 D C -1.357 174.934 176.300 -0.015 0.000 1.049 102 D CA -2.002 52.015 54.000 0.028 0.000 0.929 102 D CB 1.325 42.168 40.800 0.072 0.000 1.176 102 D HN -0.138 nan 8.370 nan 0.000 0.437 103 P HA -0.241 nan 4.420 nan 0.000 0.217 103 P C 0.994 178.267 177.300 -0.044 0.000 1.148 103 P CA 1.286 64.368 63.100 -0.030 0.000 0.834 103 P CB 0.411 32.098 31.700 -0.023 0.000 0.783 104 Q N -0.645 119.124 119.800 -0.051 0.000 2.170 104 Q HA -0.016 4.327 4.340 0.005 0.000 0.203 104 Q C 1.490 177.430 176.000 -0.100 0.000 0.976 104 Q CA 1.160 56.924 55.803 -0.064 0.000 0.858 104 Q CB -0.477 28.215 28.738 -0.076 0.000 0.907 104 Q HN 0.305 nan 8.270 nan 0.000 0.433 105 G N -0.157 108.572 108.800 -0.119 0.000 2.550 105 G HA2 -0.406 3.557 3.960 0.005 0.000 0.277 105 G HA3 -0.406 3.557 3.960 0.005 0.000 0.277 105 G C 0.643 175.412 174.900 -0.219 0.000 1.190 105 G CA 0.470 45.466 45.100 -0.172 0.000 0.971 105 G HN 0.522 nan 8.290 nan 0.000 0.559 106 A N -0.246 122.310 122.820 -0.441 0.000 2.172 106 A HA 0.134 4.457 4.320 0.005 0.000 0.216 106 A C 2.262 179.725 177.584 -0.202 0.000 1.154 106 A CA 1.923 53.632 52.037 -0.547 0.000 0.701 106 A CB -0.329 17.676 19.000 -1.658 0.000 0.789 106 A HN 0.632 nan 8.150 nan 0.000 0.465 107 R N -0.416 120.012 120.500 -0.120 0.000 2.328 107 R HA 0.022 4.364 4.340 0.005 0.000 0.207 107 R C 2.094 178.434 176.300 0.068 0.000 1.056 107 R CA 0.650 56.822 56.100 0.121 0.000 1.016 107 R CB -0.316 30.043 30.300 0.099 0.000 0.872 107 R HN 0.510 nan 8.270 nan 0.000 0.471 108 A N 0.553 123.332 122.820 -0.068 0.000 2.019 108 A HA -0.115 4.208 4.320 0.005 0.000 0.219 108 A C 0.339 177.791 177.584 -0.220 0.000 1.164 108 A CA 0.591 52.477 52.037 -0.252 0.000 0.644 108 A CB -0.087 18.559 19.000 -0.590 0.000 0.805 108 A HN 0.283 nan 8.150 nan 0.000 0.449 109 W N -0.070 121.259 121.300 0.048 0.000 2.291 109 W HA 0.393 5.055 4.660 0.004 0.000 0.312 109 W C 0.581 177.185 176.519 0.140 0.000 1.061 109 W CA -0.869 56.539 57.345 0.105 0.000 1.296 109 W CB 1.211 30.742 29.460 0.119 0.000 1.223 109 W HN -0.054 nan 8.180 nan 0.000 0.421 110 V N 3.751 123.831 119.914 0.277 0.000 2.469 110 V HA -0.324 3.799 4.120 0.005 0.000 0.251 110 V C 2.298 178.501 176.094 0.183 0.000 1.064 110 V CA 2.531 64.947 62.300 0.192 0.000 1.066 110 V CB -0.864 31.028 31.823 0.117 0.000 0.667 110 V HN 0.713 nan 8.190 nan 0.000 0.461 111 A N -1.102 121.854 122.820 0.227 0.000 2.024 111 A HA -0.285 4.038 4.320 0.005 0.000 0.220 111 A C 1.900 179.548 177.584 0.107 0.000 1.164 111 A CA 1.852 53.974 52.037 0.141 0.000 0.643 111 A CB -0.802 18.317 19.000 0.200 0.000 0.806 111 A HN 0.753 nan 8.150 nan 0.000 0.451 112 W N 0.820 122.155 121.300 0.059 0.000 2.355 112 W HA -0.192 4.471 4.660 0.005 0.000 0.309 112 W C 2.267 178.760 176.519 -0.043 0.000 1.206 112 W CA 2.041 59.382 57.345 -0.006 0.000 1.284 112 W CB -0.201 29.271 29.460 0.021 0.000 1.145 112 W HN 0.281 nan 8.180 nan 0.000 0.502 113 R N 0.120 120.619 120.500 -0.002 0.000 2.096 113 R HA -0.171 4.172 4.340 0.005 0.000 0.235 113 R C 1.922 178.066 176.300 -0.260 0.000 1.127 113 R CA 1.864 57.853 56.100 -0.184 0.000 0.968 113 R CB -0.785 29.528 30.300 0.022 0.000 0.861 113 R HN 0.188 nan 8.270 nan 0.000 0.440 114 N N 0.229 118.813 118.700 -0.193 0.000 2.171 114 N HA -0.086 4.656 4.740 0.005 0.000 0.184 114 N C 1.321 176.627 175.510 -0.340 0.000 1.021 114 N CA 1.197 54.112 53.050 -0.224 0.000 0.854 114 N CB 0.037 38.419 38.487 -0.176 0.000 0.994 114 N HN 0.270 nan 8.380 nan 0.000 0.426 115 R N -1.006 119.229 120.500 -0.441 0.000 2.373 115 R HA 0.364 4.706 4.340 0.005 0.000 0.221 115 R C 1.011 177.040 176.300 -0.452 0.000 0.893 115 R CA 0.152 55.895 56.100 -0.595 0.000 1.049 115 R CB -0.158 29.410 30.300 -1.219 0.000 1.119 115 R HN 0.214 nan 8.270 nan 0.000 0.535 116 c N 0.509 118.798 118.600 -0.517 0.000 2.553 116 c HA 0.161 4.733 4.570 0.005 0.000 0.447 116 c C 1.261 174.931 174.090 -0.699 0.000 1.351 116 c CA -0.293 55.724 56.329 -0.521 0.000 2.354 116 c CB -0.015 42.161 42.510 -0.556 0.000 2.905 116 c HN 0.449 nan 8.230 nan 0.000 0.554 117 Q N 2.054 121.140 119.800 -1.190 0.000 2.304 117 Q HA -0.013 4.330 4.340 0.005 0.000 0.301 117 Q C 0.001 175.728 176.000 -0.455 0.000 1.063 117 Q CA 0.977 56.150 55.803 -1.051 0.000 0.947 117 Q CB -0.152 27.891 28.738 -1.158 0.000 1.201 117 Q HN 0.660 nan 8.270 nan 0.000 0.389 118 N N 1.411 119.949 118.700 -0.270 0.000 2.714 118 N HA -0.235 4.508 4.740 0.005 0.000 0.250 118 N C -1.024 174.419 175.510 -0.111 0.000 1.117 118 N CA 0.714 53.680 53.050 -0.139 0.000 0.719 118 N CB -0.352 38.063 38.487 -0.120 0.000 1.081 118 N HN 0.558 nan 8.380 nan 0.000 0.557 119 R N 0.279 120.712 120.500 -0.112 0.000 2.856 119 R HA 0.312 4.654 4.340 0.005 0.000 0.258 119 R C -0.555 175.746 176.300 0.001 0.000 1.066 119 R CA -0.793 55.274 56.100 -0.057 0.000 1.045 119 R CB 0.658 30.925 30.300 -0.055 0.000 1.178 119 R HN -0.019 nan 8.270 nan 0.000 0.499 120 D N 1.621 122.034 120.400 0.022 0.000 2.393 120 D HA 0.081 4.724 4.640 0.005 0.000 0.232 120 D C 0.788 177.143 176.300 0.092 0.000 1.192 120 D CA -0.303 53.722 54.000 0.042 0.000 0.882 120 D CB 0.940 41.752 40.800 0.021 0.000 1.038 120 D HN 0.359 nan 8.370 nan 0.000 0.499 121 V N 1.890 121.894 119.914 0.150 0.000 3.596 121 V HA 0.219 4.342 4.120 0.005 0.000 0.289 121 V C 1.947 178.205 176.094 0.272 0.000 1.336 121 V CA -0.073 62.418 62.300 0.319 0.000 1.137 121 V CB -0.492 31.534 31.823 0.337 0.000 0.966 121 V HN 0.299 nan 8.190 nan 0.000 0.428 122 R N 1.896 122.471 120.500 0.125 0.000 2.103 122 R HA -0.256 4.087 4.340 0.005 0.000 0.242 122 R C 2.458 178.785 176.300 0.045 0.000 1.142 122 R CA 2.436 58.587 56.100 0.086 0.000 0.960 122 R CB -0.486 29.841 30.300 0.044 0.000 0.858 122 R HN 0.887 nan 8.270 nan 0.000 0.439 123 Q N -0.371 119.394 119.800 -0.057 0.000 2.217 123 Q HA -0.241 4.102 4.340 0.005 0.000 0.209 123 Q C 1.267 177.165 176.000 -0.170 0.000 0.988 123 Q CA 1.888 57.594 55.803 -0.162 0.000 0.878 123 Q CB -0.591 27.976 28.738 -0.285 0.000 0.909 123 Q HN 0.438 nan 8.270 nan 0.000 0.424 124 Y N 1.006 121.360 120.300 0.089 0.000 2.333 124 Y HA -0.082 4.470 4.550 0.004 0.000 0.290 124 Y C 2.156 178.100 175.900 0.073 0.000 1.144 124 Y CA 1.189 59.352 58.100 0.105 0.000 1.228 124 Y CB 0.195 38.741 38.460 0.144 0.000 0.985 124 Y HN 0.272 nan 8.280 nan 0.000 0.542 125 V N -3.757 116.261 119.914 0.174 0.000 3.477 125 V HA 0.239 4.362 4.120 0.005 0.000 0.297 125 V C 0.245 176.376 176.094 0.062 0.000 1.433 125 V CA -0.443 61.922 62.300 0.110 0.000 1.052 125 V CB -0.100 31.791 31.823 0.113 0.000 0.895 125 V HN -0.066 nan 8.190 nan 0.000 0.438 126 Q N 2.082 121.908 119.800 0.043 0.000 2.255 126 Q HA 0.361 4.704 4.340 0.005 0.000 0.280 126 Q C 1.454 177.464 176.000 0.017 0.000 1.068 126 Q CA 1.433 57.249 55.803 0.022 0.000 0.911 126 Q CB 0.534 29.274 28.738 0.003 0.000 1.157 126 Q HN 1.038 nan 8.270 nan 0.000 0.380 127 G N 2.070 110.880 108.800 0.016 0.000 2.179 127 G HA2 -0.328 3.635 3.960 0.005 0.000 0.260 127 G HA3 -0.328 3.635 3.960 0.005 0.000 0.260 127 G C 0.805 175.712 174.900 0.011 0.000 0.977 127 G CA 0.225 45.332 45.100 0.011 0.000 0.641 127 G HN 0.668 nan 8.290 nan 0.000 0.533 128 c N 0.673 119.282 118.600 0.016 0.000 2.562 128 c HA 0.516 5.089 4.570 0.005 0.000 0.266 128 c C 2.312 176.409 174.090 0.012 0.000 1.382 128 c CA 0.648 56.984 56.329 0.012 0.000 1.742 128 c CB -1.027 41.491 42.510 0.013 0.000 1.812 128 c HN 2.106 nan 8.230 nan 0.000 0.559 129 G N 1.149 109.958 108.800 0.015 0.000 2.182 129 G HA2 -0.133 3.830 3.960 0.005 0.000 0.248 129 G HA3 -0.133 3.830 3.960 0.005 0.000 0.248 129 G C -0.041 174.869 174.900 0.016 0.000 1.042 129 G CA 0.548 45.656 45.100 0.014 0.000 0.775 129 G HN 0.949 nan 8.290 nan 0.000 0.501 130 V N 0.000 119.927 119.914 0.022 0.000 2.409 130 V HA 0.000 4.123 4.120 0.005 0.000 0.244 130 V CA 0.000 62.316 62.300 0.026 0.000 1.235 130 V CB 0.000 31.841 31.823 0.029 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556