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 2q2p_1_A DATA FIRST_RESID 1 DATA SEQUENCE LIVTQTMKGL DIQKVAGTWY SLAMAASDIS LLDAQSAPLR VYVEELKPTP DATA SEQUENCE EGDLEILLQK WENDECAQKK IIAEKTKIPA VFKIDALNEN KVLVLDTDYK DATA SEQUENCE KYLLFcMENS AEPEQSLVcQ CLVRTPEVDD EALEKFDKAL KALPMHIRLS DATA SEQUENCE FN 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.871 176.870 0.001 0.000 1.165 1 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 1 L CB 0.000 42.062 42.059 0.004 0.000 0.961 2 I N -0.296 120.276 120.570 0.003 0.000 2.828 2 I HA 0.611 4.781 4.170 -0.000 0.000 0.302 2 I C 0.970 177.092 176.117 0.008 0.000 1.101 2 I CA -0.036 61.266 61.300 0.003 0.000 1.031 2 I CB 1.682 39.683 38.000 0.001 0.000 1.231 2 I HN 0.964 nan 8.210 nan 0.000 0.427 3 V N 0.823 120.741 119.914 0.006 0.000 3.026 3 V HA -0.150 3.970 4.120 -0.000 0.000 0.265 3 V C 1.985 178.086 176.094 0.011 0.000 1.121 3 V CA 2.785 65.089 62.300 0.007 0.000 1.142 3 V CB -1.315 30.510 31.823 0.002 0.000 0.730 3 V HN 1.678 nan 8.190 nan 0.000 0.503 4 T N -2.206 112.354 114.554 0.010 0.000 3.051 4 T HA -0.004 4.346 4.350 -0.000 0.000 0.255 4 T C 1.772 176.481 174.700 0.016 0.000 1.085 4 T CA 1.046 63.153 62.100 0.012 0.000 1.109 4 T CB -0.255 68.618 68.868 0.009 0.000 0.921 4 T HN 0.599 nan 8.240 nan 0.000 0.488 5 Q N 1.884 121.693 119.800 0.015 0.000 2.432 5 Q HA 0.111 4.451 4.340 -0.000 0.000 0.205 5 Q C 1.285 177.302 176.000 0.029 0.000 0.945 5 Q CA 0.878 56.692 55.803 0.018 0.000 0.924 5 Q CB -0.034 28.710 28.738 0.011 0.000 1.016 5 Q HN 0.759 nan 8.270 nan 0.000 0.503 6 T N -2.007 112.566 114.554 0.032 0.000 2.770 6 T HA 0.371 4.721 4.350 -0.000 0.000 0.281 6 T C 0.094 174.819 174.700 0.042 0.000 0.981 6 T CA -0.846 61.280 62.100 0.043 0.000 0.955 6 T CB 1.070 69.964 68.868 0.042 0.000 1.060 6 T HN 0.086 nan 8.240 nan 0.000 0.531 7 M N 0.711 120.340 119.600 0.048 0.000 2.288 7 M HA 0.591 5.071 4.480 -0.000 0.000 0.334 7 M C -0.307 176.020 176.300 0.045 0.000 1.150 7 M CA -0.510 54.815 55.300 0.042 0.000 1.118 7 M CB 0.503 33.121 32.600 0.030 0.000 1.501 7 M HN 0.939 nan 8.290 nan 0.000 0.462 8 K N 2.110 122.537 120.400 0.045 0.000 2.292 8 K HA 0.612 4.932 4.320 -0.000 0.000 0.257 8 K C 0.282 176.919 176.600 0.061 0.000 0.940 8 K CA -0.313 56.001 56.287 0.046 0.000 0.811 8 K CB 0.871 33.393 32.500 0.037 0.000 1.120 8 K HN 1.401 nan 8.250 nan 0.000 0.428 9 G N 0.970 109.809 108.800 0.064 0.000 2.182 9 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.248 9 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.248 9 G C 0.005 174.982 174.900 0.128 0.000 1.042 9 G CA 0.146 45.294 45.100 0.081 0.000 0.775 9 G HN 1.540 nan 8.290 nan 0.000 0.501 10 L N 0.729 122.030 121.223 0.131 0.000 2.410 10 L HA 0.617 4.957 4.340 -0.000 0.000 0.273 10 L C -0.056 176.940 176.870 0.210 0.000 1.152 10 L CA -0.428 54.527 54.840 0.191 0.000 0.855 10 L CB 1.147 43.298 42.059 0.154 0.000 1.129 10 L HN 0.150 nan 8.230 nan 0.000 0.463 11 D N 4.644 125.227 120.400 0.306 0.000 2.472 11 D HA 0.070 4.710 4.640 -0.000 0.000 0.234 11 D C 1.097 177.518 176.300 0.201 0.000 1.088 11 D CA -0.325 53.768 54.000 0.156 0.000 0.882 11 D CB 0.756 41.524 40.800 -0.053 0.000 1.037 11 D HN 0.639 nan 8.370 nan 0.000 0.520 12 I N 2.928 123.602 120.570 0.173 0.000 2.399 12 I HA -0.249 3.921 4.170 -0.000 0.000 0.254 12 I C 1.909 178.082 176.117 0.093 0.000 1.146 12 I CA 1.433 62.820 61.300 0.146 0.000 1.412 12 I CB 0.142 38.255 38.000 0.188 0.000 1.076 12 I HN 0.398 nan 8.210 nan 0.000 0.432 13 Q N 0.132 119.968 119.800 0.061 0.000 2.436 13 Q HA -0.098 4.242 4.340 -0.000 0.000 0.209 13 Q C 1.801 177.811 176.000 0.017 0.000 0.965 13 Q CA 0.892 56.711 55.803 0.027 0.000 0.910 13 Q CB -0.211 28.528 28.738 0.002 0.000 0.980 13 Q HN 0.560 nan 8.270 nan 0.000 0.491 14 K N 0.484 120.893 120.400 0.016 0.000 2.393 14 K HA 0.049 4.369 4.320 -0.000 0.000 0.193 14 K C 1.682 178.435 176.600 0.255 0.000 1.026 14 K CA 0.405 56.690 56.287 -0.003 0.000 1.064 14 K CB 0.588 32.825 32.500 -0.438 0.000 0.833 14 K HN 0.077 nan 8.250 nan 0.000 0.521 15 V N -1.825 118.263 119.914 0.290 0.000 3.623 15 V HA 0.247 4.367 4.120 -0.000 0.000 0.271 15 V C 0.973 177.286 176.094 0.366 0.000 1.248 15 V CA -0.318 62.208 62.300 0.376 0.000 1.156 15 V CB -0.740 31.161 31.823 0.130 0.000 0.870 15 V HN 0.057 nan 8.190 nan 0.000 0.453 16 A N 0.705 123.636 122.820 0.184 0.000 2.504 16 A HA 0.553 4.873 4.320 -0.000 0.000 0.242 16 A C 1.103 178.738 177.584 0.085 0.000 1.100 16 A CA 1.062 53.166 52.037 0.111 0.000 0.786 16 A CB -0.893 18.131 19.000 0.039 0.000 1.050 16 A HN 2.210 nan 8.150 nan 0.000 0.512 17 G N -1.586 107.221 108.800 0.011 0.000 2.549 17 G HA2 0.358 4.318 3.960 -0.000 0.000 0.404 17 G HA3 0.358 4.318 3.960 -0.000 0.000 0.404 17 G C 0.040 174.854 174.900 -0.145 0.000 1.292 17 G CA 0.403 45.437 45.100 -0.110 0.000 0.935 17 G HN 2.371 nan 8.290 nan 0.000 0.512 18 T N -1.671 112.708 114.554 -0.292 0.000 2.928 18 T HA 0.730 5.079 4.350 -0.000 0.000 0.284 18 T C -0.589 173.789 174.700 -0.537 0.000 1.008 18 T CA 0.104 62.025 62.100 -0.297 0.000 1.057 18 T CB 1.201 69.893 68.868 -0.293 0.000 1.018 18 T HN 0.983 nan 8.240 nan 0.000 0.493 19 W N 1.023 122.121 121.300 -0.337 0.000 3.029 19 W HA 0.633 5.293 4.660 -0.000 0.000 0.339 19 W C -1.625 174.610 176.519 -0.472 0.000 1.198 19 W CA -1.016 56.160 57.345 -0.281 0.000 1.148 19 W CB 1.626 30.998 29.460 -0.147 0.000 1.451 19 W HN 0.599 nan 8.180 nan 0.000 0.564 20 Y N 0.780 121.247 120.300 0.278 0.000 2.376 20 Y HA 0.449 4.998 4.550 -0.000 0.000 0.340 20 Y C 0.236 176.248 175.900 0.186 0.000 0.965 20 Y CA -1.185 57.015 58.100 0.167 0.000 1.078 20 Y CB 2.036 40.558 38.460 0.103 0.000 1.193 20 Y HN 0.105 nan 8.280 nan 0.000 0.452 21 S N 3.653 119.529 115.700 0.293 0.000 2.481 21 S HA 0.119 4.589 4.470 -0.000 0.000 0.276 21 S C 0.519 175.295 174.600 0.293 0.000 1.247 21 S CA -0.442 57.910 58.200 0.254 0.000 1.053 21 S CB 0.846 64.192 63.200 0.242 0.000 0.925 21 S HN 0.661 nan 8.310 nan 0.000 0.491 22 L N 3.564 124.948 121.223 0.268 0.000 2.362 22 L HA 0.588 4.928 4.340 -0.000 0.000 0.204 22 L C 0.604 177.668 176.870 0.323 0.000 1.060 22 L CA 0.962 55.973 54.840 0.285 0.000 0.827 22 L CB -0.311 41.843 42.059 0.159 0.000 1.027 22 L HN 0.698 nan 8.230 nan 0.000 0.474 23 A N -0.470 122.437 122.820 0.144 0.000 2.539 23 A HA 0.760 5.080 4.320 -0.000 0.000 0.296 23 A C -1.114 176.538 177.584 0.114 0.000 1.073 23 A CA -0.466 51.633 52.037 0.103 0.000 0.700 23 A CB 1.452 20.538 19.000 0.142 0.000 1.296 23 A HN 0.078 nan 8.150 nan 0.000 0.405 24 M N 0.672 120.382 119.600 0.185 0.000 2.457 24 M HA 0.671 5.150 4.480 -0.000 0.000 0.300 24 M C -0.466 175.950 176.300 0.193 0.000 1.141 24 M CA -0.414 55.010 55.300 0.206 0.000 0.901 24 M CB 2.471 35.189 32.600 0.195 0.000 1.687 24 M HN 1.042 nan 8.290 nan 0.000 0.449 25 A N 1.827 124.755 122.820 0.180 0.000 2.539 25 A HA 1.025 5.345 4.320 -0.000 0.000 0.296 25 A C -1.690 175.898 177.584 0.007 0.000 1.073 25 A CA -0.559 51.507 52.037 0.048 0.000 0.700 25 A CB 1.834 20.798 19.000 -0.060 0.000 1.296 25 A HN 0.947 nan 8.150 nan 0.000 0.405 26 A N -0.045 122.761 122.820 -0.023 0.000 2.572 26 A HA 0.689 5.009 4.320 -0.000 0.000 0.295 26 A C 0.733 178.291 177.584 -0.044 0.000 1.072 26 A CA 0.266 52.287 52.037 -0.026 0.000 0.691 26 A CB 0.818 19.817 19.000 -0.001 0.000 1.291 26 A HN 1.988 nan 8.150 nan 0.000 0.404 27 S N -0.145 115.526 115.700 -0.048 0.000 2.461 27 S HA 0.063 4.533 4.470 -0.000 0.000 0.228 27 S C 0.168 174.804 174.600 0.059 0.000 1.005 27 S CA 1.310 59.468 58.200 -0.069 0.000 0.942 27 S CB 0.021 63.188 63.200 -0.057 0.000 0.776 27 S HN 0.680 nan 8.310 nan 0.000 0.514 28 D N -0.139 120.302 120.400 0.068 0.000 2.788 28 D HA 0.418 5.058 4.640 -0.000 0.000 0.247 28 D C 1.003 177.341 176.300 0.064 0.000 1.236 28 D CA -0.570 53.488 54.000 0.098 0.000 0.898 28 D CB 1.372 42.208 40.800 0.061 0.000 1.401 28 D HN 0.092 nan 8.370 nan 0.000 0.549 29 I N 1.709 122.320 120.570 0.068 0.000 2.103 29 I HA -0.434 3.736 4.170 -0.000 0.000 0.241 29 I C 2.425 178.560 176.117 0.029 0.000 1.036 29 I CA 1.865 63.190 61.300 0.041 0.000 1.300 29 I CB -0.592 37.420 38.000 0.021 0.000 1.010 29 I HN 0.445 nan 8.210 nan 0.000 0.406 30 S N 1.599 117.313 115.700 0.023 0.000 2.381 30 S HA -0.260 4.210 4.470 -0.000 0.000 0.230 30 S C 1.931 176.543 174.600 0.020 0.000 1.052 30 S CA 1.610 59.821 58.200 0.019 0.000 1.068 30 S CB -1.299 61.910 63.200 0.015 0.000 0.918 30 S HN 0.475 nan 8.310 nan 0.000 0.448 31 L N 0.067 121.302 121.223 0.020 0.000 2.450 31 L HA 0.011 4.351 4.340 -0.000 0.000 0.225 31 L C 1.473 178.352 176.870 0.014 0.000 1.145 31 L CA 1.107 55.955 54.840 0.014 0.000 0.801 31 L CB -0.410 41.654 42.059 0.009 0.000 0.924 31 L HN 0.390 nan 8.230 nan 0.000 0.447 32 L N -2.741 118.497 121.223 0.024 0.000 3.635 32 L HA 0.090 4.430 4.340 -0.000 0.000 0.338 32 L C 1.205 178.103 176.870 0.046 0.000 1.275 32 L CA -0.302 54.560 54.840 0.036 0.000 1.092 32 L CB 0.328 42.412 42.059 0.041 0.000 1.465 32 L HN -0.022 nan 8.230 nan 0.000 0.625 33 D N 1.905 122.327 120.400 0.036 0.000 2.454 33 D HA -0.185 4.455 4.640 -0.000 0.000 0.229 33 D C 1.126 177.456 176.300 0.049 0.000 1.176 33 D CA 1.971 55.992 54.000 0.036 0.000 1.003 33 D CB 0.364 41.180 40.800 0.028 0.000 1.467 33 D HN 0.330 nan 8.370 nan 0.000 0.537 34 A N -0.588 122.261 122.820 0.048 0.000 2.829 34 A HA 0.217 4.537 4.320 -0.000 0.000 0.248 34 A C 1.331 178.964 177.584 0.082 0.000 1.654 34 A CA -0.004 52.070 52.037 0.062 0.000 0.860 34 A CB 0.010 19.039 19.000 0.049 0.000 1.696 34 A HN 0.375 nan 8.150 nan 0.000 0.576 35 Q N -0.227 119.629 119.800 0.093 0.000 2.500 35 Q HA -0.047 4.293 4.340 -0.000 0.000 0.213 35 Q C 2.203 178.251 176.000 0.079 0.000 0.974 35 Q CA 0.847 56.720 55.803 0.117 0.000 0.918 35 Q CB -0.628 28.180 28.738 0.117 0.000 0.980 35 Q HN 0.854 nan 8.270 nan 0.000 0.505 36 S N 2.614 118.349 115.700 0.059 0.000 2.531 36 S HA -0.100 4.370 4.470 -0.000 0.000 0.235 36 S C 1.225 175.843 174.600 0.030 0.000 1.061 36 S CA 1.169 59.393 58.200 0.041 0.000 1.250 36 S CB -0.976 62.244 63.200 0.034 0.000 1.183 36 S HN 0.532 nan 8.310 nan 0.000 0.413 37 A N 2.089 124.923 122.820 0.024 0.000 2.611 37 A HA 0.211 4.531 4.320 -0.000 0.000 0.239 37 A C -0.562 177.023 177.584 0.002 0.000 0.995 37 A CA 0.390 52.434 52.037 0.013 0.000 0.813 37 A CB -0.310 18.697 19.000 0.011 0.000 0.880 37 A HN 0.535 nan 8.150 nan 0.000 0.481 38 P HA -0.017 nan 4.420 nan 0.000 0.242 38 P C 0.531 177.822 177.300 -0.015 0.000 1.197 38 P CA 0.900 63.998 63.100 -0.003 0.000 0.765 38 P CB 0.110 31.812 31.700 0.003 0.000 0.936 39 L N -1.079 120.131 121.223 -0.023 0.000 2.857 39 L HA 0.286 4.626 4.340 -0.000 0.000 0.249 39 L C 1.200 178.026 176.870 -0.074 0.000 1.172 39 L CA -0.290 54.529 54.840 -0.036 0.000 0.980 39 L CB 0.128 42.172 42.059 -0.025 0.000 1.299 39 L HN -0.168 nan 8.230 nan 0.000 0.535 40 R N 1.980 122.427 120.500 -0.089 0.000 4.231 40 R HA 0.244 4.584 4.340 -0.000 0.000 0.250 40 R C -0.549 175.532 176.300 -0.366 0.000 1.600 40 R CA -0.159 55.844 56.100 -0.161 0.000 1.523 40 R CB -0.445 29.824 30.300 -0.051 0.000 1.422 40 R HN 0.095 nan 8.270 nan 0.000 0.759 41 V N -0.982 118.683 119.914 -0.414 0.000 3.093 41 V HA 0.691 4.810 4.120 -0.000 0.000 0.320 41 V C -1.089 174.553 176.094 -0.753 0.000 1.093 41 V CA -1.032 60.992 62.300 -0.460 0.000 1.016 41 V CB 1.572 33.307 31.823 -0.146 0.000 1.096 41 V HN 0.281 nan 8.190 nan 0.000 0.452 42 Y N 0.510 120.808 120.300 -0.003 0.000 2.326 42 Y HA 0.622 5.172 4.550 -0.000 0.000 0.329 42 Y C 0.031 175.929 175.900 -0.002 0.000 0.973 42 Y CA -0.983 57.102 58.100 -0.025 0.000 1.162 42 Y CB 1.771 40.173 38.460 -0.096 0.000 1.147 42 Y HN 0.531 nan 8.280 nan 0.000 0.456 43 V N 3.803 123.793 119.914 0.126 0.000 2.485 43 V HA -0.023 4.097 4.120 -0.000 0.000 0.287 43 V C 0.961 177.077 176.094 0.038 0.000 1.022 43 V CA 0.434 62.763 62.300 0.050 0.000 1.067 43 V CB 1.253 33.068 31.823 -0.013 0.000 0.967 43 V HN 0.977 nan 8.190 nan 0.000 0.479 44 E N 3.718 123.918 120.200 -0.001 0.000 2.132 44 E HA 0.133 4.483 4.350 -0.000 0.000 0.193 44 E C 0.634 177.189 176.600 -0.075 0.000 0.951 44 E CA 0.260 56.625 56.400 -0.058 0.000 0.843 44 E CB 0.658 30.339 29.700 -0.032 0.000 0.807 44 E HN 0.806 nan 8.360 nan 0.000 0.467 45 E N -0.061 120.122 120.200 -0.029 0.000 2.390 45 E HA 0.382 4.731 4.350 -0.000 0.000 0.277 45 E C -1.687 174.916 176.600 0.006 0.000 0.939 45 E CA -0.546 55.855 56.400 0.001 0.000 0.769 45 E CB 1.721 31.403 29.700 -0.031 0.000 1.251 45 E HN 0.046 nan 8.360 nan 0.000 0.450 46 L N 3.825 125.090 121.223 0.070 0.000 2.349 46 L HA 0.495 4.835 4.340 -0.000 0.000 0.278 46 L C -0.888 175.987 176.870 0.009 0.000 0.996 46 L CA -0.758 54.082 54.840 -0.000 0.000 0.825 46 L CB 1.491 43.547 42.059 -0.004 0.000 1.243 46 L HN 0.414 nan 8.230 nan 0.000 0.412 47 K N 2.920 123.299 120.400 -0.035 0.000 2.559 47 K HA 0.552 4.872 4.320 -0.000 0.000 0.249 47 K C -3.012 173.569 176.600 -0.031 0.000 0.958 47 K CA -1.877 54.397 56.287 -0.021 0.000 0.901 47 K CB 1.881 34.369 32.500 -0.020 0.000 1.124 47 K HN 0.121 nan 8.250 nan 0.000 0.437 48 P HA 0.024 nan 4.420 nan 0.000 0.275 48 P C -0.200 177.103 177.300 0.005 0.000 1.228 48 P CA -0.067 63.028 63.100 -0.009 0.000 0.786 48 P CB 0.870 32.576 31.700 0.010 0.000 0.927 49 T N -0.486 114.079 114.554 0.019 0.000 2.934 49 T HA 0.380 4.729 4.350 -0.000 0.000 0.283 49 T C -1.973 172.742 174.700 0.025 0.000 1.005 49 T CA -2.203 59.908 62.100 0.019 0.000 1.041 49 T CB 0.851 69.732 68.868 0.023 0.000 1.042 49 T HN 0.086 nan 8.240 nan 0.000 0.505 50 P HA -0.132 nan 4.420 nan 0.000 0.216 50 P C 1.250 178.563 177.300 0.021 0.000 1.150 50 P CA 0.958 64.067 63.100 0.016 0.000 0.843 50 P CB 0.054 31.760 31.700 0.010 0.000 0.787 51 E N -1.055 119.159 120.200 0.024 0.000 2.512 51 E HA 0.063 4.413 4.350 -0.000 0.000 0.195 51 E C 1.355 177.978 176.600 0.038 0.000 1.083 51 E CA 0.885 57.300 56.400 0.025 0.000 0.873 51 E CB -1.093 28.620 29.700 0.021 0.000 0.897 51 E HN 0.291 nan 8.360 nan 0.000 0.514 52 G N 0.938 109.770 108.800 0.055 0.000 2.175 52 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.244 52 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.244 52 G C -0.085 174.911 174.900 0.160 0.000 0.982 52 G CA 0.189 45.342 45.100 0.088 0.000 0.641 52 G HN 0.337 nan 8.290 nan 0.000 0.527 53 D N -0.584 119.896 120.400 0.134 0.000 2.433 53 D HA 0.583 5.223 4.640 -0.000 0.000 0.255 53 D C 0.077 176.462 176.300 0.141 0.000 1.226 53 D CA -0.053 54.061 54.000 0.189 0.000 1.015 53 D CB 1.347 42.214 40.800 0.113 0.000 1.091 53 D HN 0.200 nan 8.370 nan 0.000 0.527 54 L N 0.758 122.031 121.223 0.083 0.000 2.372 54 L HA 0.230 4.570 4.340 -0.000 0.000 0.273 54 L C -0.533 176.275 176.870 -0.104 0.000 0.989 54 L CA -0.370 54.395 54.840 -0.124 0.000 0.841 54 L CB 1.443 43.193 42.059 -0.516 0.000 1.225 54 L HN 0.255 nan 8.230 nan 0.000 0.414 55 E N 5.221 125.370 120.200 -0.086 0.000 2.200 55 E HA 0.486 4.836 4.350 -0.000 0.000 0.283 55 E C -1.181 175.358 176.600 -0.100 0.000 1.015 55 E CA -0.408 55.952 56.400 -0.067 0.000 0.819 55 E CB 0.857 30.534 29.700 -0.038 0.000 1.081 55 E HN 0.612 nan 8.360 nan 0.000 0.397 56 I N 5.723 126.234 120.570 -0.099 0.000 2.389 56 I HA 0.236 4.406 4.170 -0.000 0.000 0.288 56 I C -0.457 175.618 176.117 -0.071 0.000 0.999 56 I CA -0.809 60.420 61.300 -0.118 0.000 1.129 56 I CB 1.360 39.262 38.000 -0.162 0.000 1.288 56 I HN 0.402 nan 8.210 nan 0.000 0.444 57 L N 7.192 128.379 121.223 -0.059 0.000 2.259 57 L HA 0.507 4.847 4.340 -0.000 0.000 0.288 57 L C -0.230 176.626 176.870 -0.022 0.000 1.051 57 L CA -0.252 54.568 54.840 -0.033 0.000 0.824 57 L CB 0.641 42.684 42.059 -0.027 0.000 1.206 57 L HN 0.472 nan 8.230 nan 0.000 0.429 58 L N 3.576 124.795 121.223 -0.007 0.000 2.347 58 L HA 0.585 4.925 4.340 -0.000 0.000 0.268 58 L C -0.252 176.643 176.870 0.042 0.000 1.019 58 L CA -0.748 54.103 54.840 0.017 0.000 0.806 58 L CB 1.847 43.911 42.059 0.008 0.000 1.339 58 L HN 0.585 nan 8.230 nan 0.000 0.463 59 Q N 0.562 120.416 119.800 0.089 0.000 2.309 59 Q HA 0.528 4.868 4.340 -0.000 0.000 0.273 59 Q C -1.602 174.510 176.000 0.187 0.000 1.040 59 Q CA -1.018 54.855 55.803 0.117 0.000 0.834 59 Q CB 3.005 31.812 28.738 0.114 0.000 1.345 59 Q HN 0.299 nan 8.270 nan 0.000 0.414 60 K N 0.914 121.394 120.400 0.134 0.000 2.346 60 K HA 0.671 4.991 4.320 -0.000 0.000 0.238 60 K C -1.326 175.359 176.600 0.140 0.000 1.039 60 K CA 0.031 56.399 56.287 0.135 0.000 0.861 60 K CB 1.478 34.014 32.500 0.060 0.000 1.278 60 K HN 0.808 nan 8.250 nan 0.000 0.460 61 W N 2.023 123.405 121.300 0.137 0.000 2.308 61 W HA 0.422 5.082 4.660 -0.000 0.000 0.311 61 W C -0.406 176.153 176.519 0.066 0.000 1.088 61 W CA -0.495 56.912 57.345 0.103 0.000 1.309 61 W CB -0.097 29.435 29.460 0.120 0.000 1.229 61 W HN 0.529 nan 8.180 nan 0.000 0.427 62 E N 4.188 124.417 120.200 0.049 0.000 2.316 62 E HA 0.200 4.550 4.350 -0.000 0.000 0.254 62 E C 0.057 176.674 176.600 0.028 0.000 0.902 62 E CA -0.389 56.032 56.400 0.036 0.000 0.801 62 E CB 0.445 30.164 29.700 0.032 0.000 1.270 62 E HN 0.729 nan 8.360 nan 0.000 0.414 63 N N 3.285 122.000 118.700 0.026 0.000 2.758 63 N HA -0.291 4.448 4.740 -0.000 0.000 0.248 63 N C 0.127 175.648 175.510 0.019 0.000 1.076 63 N CA 1.658 54.720 53.050 0.021 0.000 0.696 63 N CB -1.910 36.588 38.487 0.017 0.000 0.979 63 N HN 0.923 nan 8.380 nan 0.000 0.550 64 D N -4.442 115.971 120.400 0.022 0.000 3.006 64 D HA -0.136 4.504 4.640 -0.000 0.000 0.205 64 D C 0.216 176.525 176.300 0.016 0.000 1.075 64 D CA 2.748 56.760 54.000 0.019 0.000 1.000 64 D CB -2.044 38.765 40.800 0.015 0.000 1.097 64 D HN 1.180 nan 8.370 nan 0.000 0.426 65 E N -1.659 118.553 120.200 0.019 0.000 2.299 65 E HA 0.746 5.096 4.350 -0.000 0.000 0.260 65 E C 0.145 176.758 176.600 0.022 0.000 0.944 65 E CA 0.070 56.480 56.400 0.016 0.000 0.815 65 E CB 1.889 31.598 29.700 0.015 0.000 1.252 65 E HN 1.346 nan 8.360 nan 0.000 0.418 66 C N 2.029 121.339 119.300 0.016 0.000 2.170 66 C HA 0.761 5.221 4.460 -0.000 0.000 0.339 66 C C 0.555 175.562 174.990 0.028 0.000 1.056 66 C CA -0.138 58.894 59.018 0.022 0.000 1.535 66 C CB -1.891 25.849 27.740 0.000 0.000 1.785 66 C HN 0.891 nan 8.230 nan 0.000 0.440 67 A N 5.535 128.377 122.820 0.037 0.000 2.401 67 A HA 0.478 4.798 4.320 -0.000 0.000 0.259 67 A C -0.030 177.574 177.584 0.034 0.000 1.103 67 A CA 0.073 52.129 52.037 0.031 0.000 0.789 67 A CB 0.397 19.415 19.000 0.030 0.000 1.035 67 A HN 0.832 nan 8.150 nan 0.000 0.491 68 Q N 1.622 121.436 119.800 0.023 0.000 2.278 68 Q HA 0.376 4.716 4.340 -0.000 0.000 0.257 68 Q C -0.883 175.126 176.000 0.015 0.000 0.928 68 Q CA 0.080 55.894 55.803 0.019 0.000 0.932 68 Q CB 1.620 30.365 28.738 0.011 0.000 1.221 68 Q HN 0.645 nan 8.270 nan 0.000 0.434 69 K N 1.734 122.142 120.400 0.013 0.000 2.378 69 K HA 0.411 4.731 4.320 -0.000 0.000 0.252 69 K C -0.645 175.955 176.600 -0.000 0.000 0.931 69 K CA -0.657 55.634 56.287 0.008 0.000 0.794 69 K CB 2.467 34.973 32.500 0.010 0.000 1.181 69 K HN 0.211 nan 8.250 nan 0.000 0.425 70 K N 4.192 124.590 120.400 -0.003 0.000 2.394 70 K HA 0.367 4.686 4.320 -0.000 0.000 0.260 70 K C -1.143 175.452 176.600 -0.009 0.000 0.967 70 K CA -0.696 55.585 56.287 -0.010 0.000 0.855 70 K CB 0.715 33.209 32.500 -0.010 0.000 1.101 70 K HN 0.632 nan 8.250 nan 0.000 0.433 71 I N 2.179 122.740 120.570 -0.015 0.000 2.689 71 I HA 0.537 4.707 4.170 -0.000 0.000 0.299 71 I C -1.001 175.106 176.117 -0.017 0.000 1.059 71 I CA -0.812 60.482 61.300 -0.010 0.000 1.055 71 I CB 1.583 39.581 38.000 -0.004 0.000 1.243 71 I HN 0.438 nan 8.210 nan 0.000 0.425 72 I N 4.498 125.066 120.570 -0.003 0.000 2.441 72 I HA 0.731 4.901 4.170 -0.000 0.000 0.295 72 I C 0.024 176.157 176.117 0.026 0.000 0.994 72 I CA -0.961 60.340 61.300 0.002 0.000 1.144 72 I CB 1.901 39.909 38.000 0.013 0.000 1.314 72 I HN 0.855 nan 8.210 nan 0.000 0.445 73 A N 5.814 128.656 122.820 0.036 0.000 2.260 73 A HA 0.477 4.797 4.320 -0.000 0.000 0.314 73 A C -0.233 177.488 177.584 0.228 0.000 1.257 73 A CA -0.561 51.547 52.037 0.118 0.000 0.871 73 A CB 0.307 19.359 19.000 0.087 0.000 1.166 73 A HN 0.761 nan 8.150 nan 0.000 0.522 74 E N 1.748 122.053 120.200 0.175 0.000 2.331 74 E HA 0.150 4.499 4.350 -0.000 0.000 0.272 74 E C -0.193 176.456 176.600 0.082 0.000 1.036 74 E CA -0.491 55.987 56.400 0.130 0.000 0.864 74 E CB 1.182 30.916 29.700 0.056 0.000 1.035 74 E HN 0.611 nan 8.360 nan 0.000 0.408 75 K N 2.317 122.718 120.400 0.002 0.000 2.416 75 K HA 0.026 4.346 4.320 -0.000 0.000 0.283 75 K C -0.137 176.338 176.600 -0.209 0.000 1.037 75 K CA 0.014 56.161 56.287 -0.233 0.000 0.995 75 K CB 0.457 32.880 32.500 -0.128 0.000 0.938 75 K HN 0.580 nan 8.250 nan 0.000 0.475 76 T N 0.921 115.291 114.554 -0.305 0.000 2.910 76 T HA 0.268 4.618 4.350 -0.000 0.000 0.279 76 T C 0.982 175.584 174.700 -0.163 0.000 0.989 76 T CA -0.854 61.137 62.100 -0.181 0.000 0.968 76 T CB 1.172 69.946 68.868 -0.156 0.000 1.135 76 T HN 0.458 nan 8.240 nan 0.000 0.562 77 K N -0.151 120.186 120.400 -0.104 0.000 2.280 77 K HA 0.119 4.439 4.320 -0.000 0.000 0.202 77 K C 0.876 177.425 176.600 -0.084 0.000 1.047 77 K CA 0.487 56.726 56.287 -0.080 0.000 0.942 77 K CB -0.503 31.965 32.500 -0.052 0.000 0.739 77 K HN 0.705 nan 8.250 nan 0.000 0.457 78 I N 2.089 122.598 120.570 -0.101 0.000 2.377 78 I HA 0.242 4.412 4.170 -0.000 0.000 0.293 78 I C -2.544 173.493 176.117 -0.133 0.000 0.987 78 I CA -2.589 58.660 61.300 -0.086 0.000 1.185 78 I CB 2.088 40.054 38.000 -0.057 0.000 1.341 78 I HN -0.167 nan 8.210 nan 0.000 0.455 79 P HA 0.159 nan 4.420 nan 0.000 0.271 79 P C 0.098 177.380 177.300 -0.031 0.000 1.216 79 P CA 0.528 63.574 63.100 -0.088 0.000 0.776 79 P CB 1.515 33.202 31.700 -0.022 0.000 0.881 80 A N 1.125 123.967 122.820 0.036 0.000 3.201 80 A HA -0.117 4.203 4.320 -0.000 0.000 0.260 80 A C 0.113 177.831 177.584 0.223 0.000 1.222 80 A CA 0.973 53.142 52.037 0.219 0.000 1.124 80 A CB -2.266 16.809 19.000 0.125 0.000 1.155 80 A HN 0.361 nan 8.150 nan 0.000 0.924 81 V N 0.354 120.261 119.914 -0.011 0.000 2.444 81 V HA 0.752 4.872 4.120 -0.000 0.000 0.294 81 V C -0.546 175.432 176.094 -0.194 0.000 1.022 81 V CA -0.451 61.862 62.300 0.021 0.000 0.850 81 V CB 1.348 33.151 31.823 -0.034 0.000 0.992 81 V HN 0.434 nan 8.190 nan 0.000 0.426 82 F N 2.443 122.398 119.950 0.008 0.000 2.563 82 F HA 0.812 5.339 4.527 -0.000 0.000 0.316 82 F C 0.358 176.162 175.800 0.007 0.000 1.076 82 F CA -0.828 57.173 58.000 0.002 0.000 0.921 82 F CB 1.995 40.989 39.000 -0.010 0.000 1.209 82 F HN 0.417 nan 8.300 nan 0.000 0.462 83 K N 2.194 122.684 120.400 0.149 0.000 2.292 83 K HA 0.763 5.083 4.320 -0.000 0.000 0.257 83 K C -0.922 175.732 176.600 0.090 0.000 0.940 83 K CA -0.559 55.783 56.287 0.092 0.000 0.811 83 K CB 0.994 33.518 32.500 0.040 0.000 1.120 83 K HN 0.744 nan 8.250 nan 0.000 0.428 84 I N 3.084 123.697 120.570 0.072 0.000 2.256 84 I HA 0.058 4.228 4.170 -0.000 0.000 0.294 84 I C 0.168 176.308 176.117 0.038 0.000 1.127 84 I CA -0.531 60.801 61.300 0.053 0.000 1.247 84 I CB 0.939 38.966 38.000 0.045 0.000 1.460 84 I HN 0.810 nan 8.210 nan 0.000 0.511 85 D N 6.628 127.049 120.400 0.034 0.000 2.422 85 D HA 0.270 4.910 4.640 -0.000 0.000 0.263 85 D C -0.088 176.223 176.300 0.020 0.000 1.334 85 D CA 0.134 54.149 54.000 0.024 0.000 1.105 85 D CB 0.364 41.178 40.800 0.022 0.000 1.107 85 D HN 0.535 nan 8.370 nan 0.000 0.522 86 A N 3.218 126.049 122.820 0.018 0.000 2.483 86 A HA 0.481 4.801 4.320 -0.000 0.000 0.286 86 A C 1.133 178.724 177.584 0.013 0.000 1.207 86 A CA -0.786 51.260 52.037 0.015 0.000 0.764 86 A CB 0.642 19.652 19.000 0.016 0.000 1.341 86 A HN 0.409 nan 8.150 nan 0.000 0.428 87 L N 0.094 121.324 121.223 0.011 0.000 2.042 87 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 87 L C 0.214 177.091 176.870 0.010 0.000 1.076 87 L CA 1.035 55.881 54.840 0.010 0.000 0.749 87 L CB -0.313 41.752 42.059 0.009 0.000 0.893 87 L HN 0.585 nan 8.230 nan 0.000 0.432 88 N N 1.215 119.922 118.700 0.011 0.000 2.485 88 N HA 0.155 4.895 4.740 -0.000 0.000 0.243 88 N C -0.610 174.909 175.510 0.015 0.000 0.987 88 N CA -0.186 52.871 53.050 0.012 0.000 0.940 88 N CB 1.056 39.550 38.487 0.012 0.000 1.122 88 N HN 0.278 nan 8.380 nan 0.000 0.509 89 E N 1.450 121.660 120.200 0.016 0.000 2.338 89 E HA 0.274 4.624 4.350 -0.000 0.000 0.272 89 E C -0.886 175.729 176.600 0.024 0.000 1.029 89 E CA -0.357 56.055 56.400 0.020 0.000 0.872 89 E CB 0.515 30.226 29.700 0.018 0.000 1.015 89 E HN 0.302 nan 8.360 nan 0.000 0.417 90 N N 1.784 120.503 118.700 0.032 0.000 2.240 90 N HA 0.323 5.063 4.740 -0.000 0.000 0.302 90 N C -1.406 174.137 175.510 0.055 0.000 1.106 90 N CA -0.999 52.074 53.050 0.039 0.000 0.778 90 N CB 1.823 40.334 38.487 0.041 0.000 1.431 90 N HN 0.356 nan 8.380 nan 0.000 0.479 91 K N 0.915 121.352 120.400 0.061 0.000 2.274 91 K HA 0.476 4.796 4.320 -0.000 0.000 0.262 91 K C -1.143 175.526 176.600 0.114 0.000 0.961 91 K CA -0.765 55.572 56.287 0.083 0.000 0.833 91 K CB 2.114 34.651 32.500 0.061 0.000 1.102 91 K HN 0.171 nan 8.250 nan 0.000 0.436 92 V N 5.172 125.186 119.914 0.166 0.000 2.348 92 V HA 0.163 4.283 4.120 -0.000 0.000 0.270 92 V C -0.240 175.995 176.094 0.236 0.000 1.037 92 V CA -0.710 61.710 62.300 0.200 0.000 0.872 92 V CB 0.586 32.496 31.823 0.145 0.000 1.002 92 V HN 0.519 nan 8.190 nan 0.000 0.464 93 L N 6.224 127.566 121.223 0.198 0.000 2.264 93 L HA 0.484 4.824 4.340 -0.000 0.000 0.289 93 L C -0.002 176.979 176.870 0.185 0.000 1.044 93 L CA -0.256 54.687 54.840 0.171 0.000 0.807 93 L CB 1.437 43.558 42.059 0.103 0.000 1.192 93 L HN 0.311 nan 8.230 nan 0.000 0.425 94 V N 5.575 125.591 119.914 0.169 0.000 2.383 94 V HA 0.226 4.346 4.120 -0.000 0.000 0.275 94 V C 1.282 177.429 176.094 0.088 0.000 1.036 94 V CA -0.213 62.157 62.300 0.116 0.000 0.889 94 V CB 1.780 33.636 31.823 0.054 0.000 0.985 94 V HN 0.675 nan 8.190 nan 0.000 0.459 95 L N 2.696 123.970 121.223 0.086 0.000 2.145 95 L HA 0.319 4.659 4.340 -0.000 0.000 0.201 95 L C 0.515 177.424 176.870 0.064 0.000 1.075 95 L CA 0.850 55.735 54.840 0.076 0.000 0.773 95 L CB 0.205 42.319 42.059 0.093 0.000 0.936 95 L HN 0.719 nan 8.230 nan 0.000 0.451 96 D N -1.795 118.642 120.400 0.062 0.000 2.745 96 D HA 0.322 4.962 4.640 -0.000 0.000 0.221 96 D C -1.136 175.129 176.300 -0.058 0.000 1.237 96 D CA -0.191 53.839 54.000 0.051 0.000 0.781 96 D CB 1.953 42.856 40.800 0.172 0.000 1.575 96 D HN -0.156 nan 8.370 nan 0.000 0.482 97 T N 1.130 115.505 114.554 -0.299 0.000 3.012 97 T HA 0.364 4.713 4.350 -0.000 0.000 0.330 97 T C -0.984 173.251 174.700 -0.777 0.000 1.321 97 T CA -0.478 61.222 62.100 -0.666 0.000 1.067 97 T CB 1.093 69.585 68.868 -0.625 0.000 1.235 97 T HN 0.399 nan 8.240 nan 0.000 0.479 98 D N 2.502 122.415 120.400 -0.811 0.000 2.363 98 D HA 0.087 4.727 4.640 -0.000 0.000 0.214 98 D C 0.805 177.058 176.300 -0.078 0.000 1.093 98 D CA -0.044 53.740 54.000 -0.360 0.000 0.837 98 D CB -0.303 40.371 40.800 -0.210 0.000 0.948 98 D HN 0.714 nan 8.370 nan 0.000 0.507 99 Y N -0.006 120.276 120.300 -0.030 0.000 2.902 99 Y HA -0.443 4.107 4.550 -0.000 0.000 0.486 99 Y C 2.458 178.410 175.900 0.087 0.000 1.163 99 Y CA 2.503 60.672 58.100 0.114 0.000 2.765 99 Y CB -1.723 36.768 38.460 0.052 0.000 0.870 99 Y HN 0.380 nan 8.280 nan 0.000 0.536 100 K N -0.042 120.458 120.400 0.168 0.000 2.098 100 K HA 0.372 4.692 4.320 -0.000 0.000 0.203 100 K C 1.987 178.598 176.600 0.018 0.000 1.051 100 K CA 2.354 58.676 56.287 0.059 0.000 0.957 100 K CB -0.701 31.840 32.500 0.068 0.000 0.738 100 K HN 0.652 nan 8.250 nan 0.000 0.447 101 K N -0.265 120.185 120.400 0.083 0.000 2.274 101 K HA 0.397 4.717 4.320 -0.000 0.000 0.219 101 K C 1.312 178.107 176.600 0.326 0.000 1.058 101 K CA 0.862 57.249 56.287 0.167 0.000 0.920 101 K CB -0.303 32.346 32.500 0.250 0.000 1.124 101 K HN 0.771 nan 8.250 nan 0.000 0.464 102 Y N -1.831 118.635 120.300 0.277 0.000 2.675 102 Y HA 0.793 5.343 4.550 -0.000 0.000 0.328 102 Y C -0.444 175.595 175.900 0.232 0.000 1.092 102 Y CA -2.266 56.027 58.100 0.322 0.000 1.190 102 Y CB 1.434 39.983 38.460 0.148 0.000 1.350 102 Y HN 0.145 nan 8.280 nan 0.000 0.525 103 L N 2.311 123.585 121.223 0.085 0.000 2.710 103 L HA 0.430 4.770 4.340 -0.000 0.000 0.262 103 L C -2.271 174.581 176.870 -0.030 0.000 0.940 103 L CA -0.529 54.142 54.840 -0.281 0.000 0.944 103 L CB 1.445 42.864 42.059 -1.066 0.000 1.348 103 L HN 0.766 nan 8.230 nan 0.000 0.425 104 L N 5.690 126.965 121.223 0.087 0.000 2.296 104 L HA 0.635 4.975 4.340 -0.000 0.000 0.286 104 L C -0.659 176.309 176.870 0.164 0.000 1.023 104 L CA -0.615 54.300 54.840 0.126 0.000 0.812 104 L CB 1.361 43.546 42.059 0.209 0.000 1.223 104 L HN 0.518 nan 8.230 nan 0.000 0.421 105 F N 1.439 121.347 119.950 -0.068 0.000 2.643 105 F HA 0.858 5.385 4.527 -0.000 0.000 0.314 105 F C -0.961 174.835 175.800 -0.005 0.000 1.096 105 F CA -1.329 56.636 58.000 -0.058 0.000 0.953 105 F CB 1.147 40.063 39.000 -0.140 0.000 1.345 105 F HN 0.357 nan 8.300 nan 0.000 0.468 106 c N 2.111 120.618 118.600 -0.154 0.000 2.971 106 c HA 0.786 5.356 4.570 -0.000 0.000 0.310 106 c C -0.611 173.450 174.090 -0.047 0.000 1.285 106 c CA -0.901 55.291 56.329 -0.228 0.000 1.593 106 c CB 1.973 44.437 42.510 -0.078 0.000 2.076 106 c HN 0.908 nan 8.230 nan 0.000 0.472 107 M N 2.079 121.638 119.600 -0.069 0.000 2.253 107 M HA 0.405 4.885 4.480 -0.000 0.000 0.314 107 M C -0.672 175.630 176.300 0.003 0.000 1.019 107 M CA 0.021 55.334 55.300 0.022 0.000 0.932 107 M CB 1.788 34.408 32.600 0.033 0.000 1.606 107 M HN 0.836 nan 8.290 nan 0.000 0.430 108 E N 3.425 123.639 120.200 0.024 0.000 2.199 108 E HA 0.333 4.683 4.350 -0.000 0.000 0.269 108 E C -1.255 175.356 176.600 0.018 0.000 0.899 108 E CA -0.680 55.728 56.400 0.014 0.000 0.772 108 E CB 1.461 31.171 29.700 0.017 0.000 1.155 108 E HN 0.583 nan 8.360 nan 0.000 0.408 109 N N 2.451 121.158 118.700 0.011 0.000 2.437 109 N HA 0.035 4.775 4.740 -0.000 0.000 0.259 109 N C 0.457 175.973 175.510 0.011 0.000 0.983 109 N CA 0.033 53.091 53.050 0.012 0.000 0.937 109 N CB 1.893 40.385 38.487 0.009 0.000 1.122 109 N HN 0.616 nan 8.380 nan 0.000 0.499 110 S N 2.463 118.171 115.700 0.012 0.000 2.371 110 S HA -0.053 4.417 4.470 -0.000 0.000 0.221 110 S C 1.990 176.595 174.600 0.008 0.000 1.036 110 S CA 0.900 59.105 58.200 0.010 0.000 0.965 110 S CB -0.155 63.051 63.200 0.010 0.000 0.845 110 S HN 0.506 nan 8.310 nan 0.000 0.475 111 A N 2.282 125.107 122.820 0.009 0.000 1.940 111 A HA -0.117 4.203 4.320 -0.000 0.000 0.221 111 A C 1.409 178.998 177.584 0.007 0.000 1.190 111 A CA 1.455 53.497 52.037 0.008 0.000 0.647 111 A CB -0.992 18.013 19.000 0.008 0.000 0.821 111 A HN 0.680 nan 8.150 nan 0.000 0.457 112 E N -0.431 119.773 120.200 0.008 0.000 2.504 112 E HA -0.023 4.327 4.350 -0.000 0.000 0.266 112 E C -1.046 175.558 176.600 0.007 0.000 1.239 112 E CA -0.207 56.197 56.400 0.007 0.000 1.064 112 E CB -0.137 29.568 29.700 0.008 0.000 0.996 112 E HN 0.356 nan 8.360 nan 0.000 0.479 113 P HA -0.155 nan 4.420 nan 0.000 0.202 113 P C 1.079 178.383 177.300 0.007 0.000 1.189 113 P CA 1.924 65.028 63.100 0.006 0.000 0.921 113 P CB -0.091 31.613 31.700 0.007 0.000 0.756 114 E N 0.584 120.789 120.200 0.008 0.000 2.044 114 E HA -0.024 4.326 4.350 -0.000 0.000 0.209 114 E C 1.245 177.848 176.600 0.005 0.000 0.917 114 E CA 0.847 57.251 56.400 0.008 0.000 0.963 114 E CB -0.991 28.716 29.700 0.012 0.000 0.919 114 E HN 0.384 nan 8.360 nan 0.000 0.528 115 Q N 0.029 119.832 119.800 0.005 0.000 3.662 115 Q HA 0.311 4.651 4.340 -0.000 0.000 0.237 115 Q C -1.097 174.902 176.000 -0.001 0.000 0.895 115 Q CA -0.210 55.593 55.803 -0.000 0.000 0.767 115 Q CB 1.364 30.099 28.738 -0.006 0.000 1.469 115 Q HN 0.449 nan 8.270 nan 0.000 0.424 116 S N 1.992 117.694 115.700 0.003 0.000 2.546 116 S HA 0.249 4.719 4.470 -0.000 0.000 0.290 116 S C -0.478 174.118 174.600 -0.006 0.000 1.262 116 S CA -0.030 58.170 58.200 0.001 0.000 1.083 116 S CB 0.033 63.236 63.200 0.005 0.000 0.859 116 S HN 0.454 nan 8.310 nan 0.000 0.495 117 L N 5.854 127.067 121.223 -0.016 0.000 2.409 117 L HA 0.814 5.154 4.340 -0.000 0.000 0.262 117 L C -1.473 175.374 176.870 -0.040 0.000 0.992 117 L CA -0.458 54.365 54.840 -0.028 0.000 0.817 117 L CB 2.325 44.362 42.059 -0.037 0.000 1.350 117 L HN 0.491 nan 8.230 nan 0.000 0.411 118 V N 2.837 122.716 119.914 -0.057 0.000 2.752 118 V HA 0.538 4.658 4.120 -0.000 0.000 0.302 118 V C -0.952 175.053 176.094 -0.147 0.000 1.133 118 V CA -0.622 61.632 62.300 -0.076 0.000 0.919 118 V CB 1.852 33.634 31.823 -0.068 0.000 1.026 118 V HN 0.931 nan 8.190 nan 0.000 0.429 119 c N 3.707 122.238 118.600 -0.115 0.000 2.667 119 c HA 0.808 5.378 4.570 -0.000 0.000 0.323 119 c C -0.354 173.631 174.090 -0.174 0.000 1.214 119 c CA -0.845 55.370 56.329 -0.191 0.000 1.721 119 c CB 1.792 44.326 42.510 0.040 0.000 2.275 119 c HN 0.887 nan 8.230 nan 0.000 0.491 120 Q N 0.017 119.520 119.800 -0.496 0.000 2.397 120 Q HA 0.477 4.817 4.340 -0.000 0.000 0.275 120 Q C -1.287 174.400 176.000 -0.521 0.000 1.090 120 Q CA -0.339 55.206 55.803 -0.430 0.000 0.809 120 Q CB 2.446 31.001 28.738 -0.305 0.000 1.362 120 Q HN 0.870 nan 8.270 nan 0.000 0.431 121 C N 4.323 123.193 119.300 -0.717 0.000 2.255 121 C HA 0.621 5.081 4.460 -0.000 0.000 0.326 121 C C -0.700 174.220 174.990 -0.116 0.000 1.258 121 C CA -0.361 58.292 59.018 -0.609 0.000 1.676 121 C CB -0.971 26.218 27.740 -0.920 0.000 2.314 121 C HN 0.672 nan 8.230 nan 0.000 0.509 122 L N 7.468 128.720 121.223 0.048 0.000 2.322 122 L HA 0.718 5.057 4.340 -0.000 0.000 0.281 122 L C 0.046 177.180 176.870 0.440 0.000 1.014 122 L CA -0.562 54.412 54.840 0.223 0.000 0.815 122 L CB 1.578 43.697 42.059 0.100 0.000 1.247 122 L HN 0.601 nan 8.230 nan 0.000 0.421 123 V N -0.184 120.019 119.914 0.481 0.000 2.769 123 V HA 0.562 4.682 4.120 -0.000 0.000 0.312 123 V C 0.851 177.173 176.094 0.380 0.000 1.058 123 V CA -0.914 61.653 62.300 0.446 0.000 0.952 123 V CB 2.162 34.154 31.823 0.282 0.000 1.019 123 V HN 0.678 nan 8.190 nan 0.000 0.445 124 R N 1.677 122.240 120.500 0.104 0.000 2.064 124 R HA 0.065 4.405 4.340 -0.000 0.000 0.228 124 R C 1.086 177.442 176.300 0.094 0.000 1.144 124 R CA 1.771 57.752 56.100 -0.197 0.000 0.932 124 R CB -0.626 29.490 30.300 -0.307 0.000 0.833 124 R HN 1.006 nan 8.270 nan 0.000 0.429 125 T N -0.382 114.229 114.554 0.095 0.000 2.885 125 T HA 0.391 4.741 4.350 -0.000 0.000 0.285 125 T C -2.388 172.323 174.700 0.018 0.000 1.019 125 T CA -1.980 60.168 62.100 0.080 0.000 1.010 125 T CB 2.719 71.597 68.868 0.016 0.000 1.022 125 T HN 0.022 nan 8.240 nan 0.000 0.466 126 P HA 0.183 nan 4.420 nan 0.000 0.249 126 P C 0.065 177.325 177.300 -0.067 0.000 1.686 126 P CA -0.195 62.814 63.100 -0.151 0.000 0.873 126 P CB -0.177 31.314 31.700 -0.347 0.000 1.828 127 E N 0.241 120.430 120.200 -0.018 0.000 2.442 127 E HA 0.010 4.360 4.350 -0.000 0.000 0.260 127 E C 1.033 177.635 176.600 0.004 0.000 1.148 127 E CA -0.136 56.262 56.400 -0.003 0.000 0.976 127 E CB 0.834 30.544 29.700 0.018 0.000 0.967 127 E HN 0.057 nan 8.360 nan 0.000 0.454 128 V N -0.969 118.948 119.914 0.005 0.000 3.416 128 V HA 0.099 4.219 4.120 -0.000 0.000 0.334 128 V C -0.062 176.042 176.094 0.017 0.000 1.271 128 V CA -0.024 62.280 62.300 0.008 0.000 1.274 128 V CB -0.569 31.256 31.823 0.003 0.000 1.153 128 V HN 0.421 nan 8.190 nan 0.000 0.433 129 D N 1.265 121.680 120.400 0.026 0.000 2.163 129 D HA 0.335 4.975 4.640 -0.000 0.000 0.248 129 D C 0.262 176.583 176.300 0.035 0.000 1.035 129 D CA -0.331 53.688 54.000 0.032 0.000 0.872 129 D CB 1.801 42.626 40.800 0.042 0.000 1.183 129 D HN 0.449 nan 8.370 nan 0.000 0.445 130 D N 2.349 122.764 120.400 0.027 0.000 2.623 130 D HA -0.008 4.632 4.640 -0.000 0.000 0.252 130 D C 0.718 177.020 176.300 0.003 0.000 1.294 130 D CA -0.182 53.831 54.000 0.022 0.000 0.824 130 D CB 0.062 40.874 40.800 0.019 0.000 1.070 130 D HN 0.653 nan 8.370 nan 0.000 0.487 131 E N 1.024 121.222 120.200 -0.004 0.000 2.107 131 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 131 E C 1.812 178.325 176.600 -0.145 0.000 0.982 131 E CA 0.885 57.256 56.400 -0.047 0.000 0.809 131 E CB 0.137 29.827 29.700 -0.016 0.000 0.756 131 E HN 0.236 nan 8.360 nan 0.000 0.459 132 A N 1.623 124.371 122.820 -0.121 0.000 1.877 132 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 132 A C 2.262 179.792 177.584 -0.090 0.000 1.186 132 A CA 1.187 53.102 52.037 -0.204 0.000 0.620 132 A CB -0.784 18.234 19.000 0.029 0.000 0.822 132 A HN 0.332 nan 8.150 nan 0.000 0.443 133 L N -0.800 120.428 121.223 0.008 0.000 2.042 133 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 133 L C 3.227 180.148 176.870 0.085 0.000 1.076 133 L CA 1.876 56.773 54.840 0.096 0.000 0.749 133 L CB -0.904 41.203 42.059 0.079 0.000 0.893 133 L HN 0.668 nan 8.230 nan 0.000 0.432 134 E N 0.579 120.782 120.200 0.004 0.000 2.023 134 E HA -0.262 4.088 4.350 -0.000 0.000 0.196 134 E C 2.107 178.687 176.600 -0.032 0.000 1.003 134 E CA 1.544 57.933 56.400 -0.018 0.000 0.809 134 E CB -0.555 29.124 29.700 -0.036 0.000 0.755 134 E HN 0.311 nan 8.360 nan 0.000 0.449 135 K N -0.657 119.680 120.400 -0.105 0.000 2.113 135 K HA -0.106 4.214 4.320 -0.000 0.000 0.208 135 K C 1.970 178.580 176.600 0.017 0.000 1.047 135 K CA 1.348 57.557 56.287 -0.129 0.000 0.928 135 K CB -0.641 31.599 32.500 -0.433 0.000 0.716 135 K HN 0.456 nan 8.250 nan 0.000 0.446 136 F N 2.769 122.643 119.950 -0.127 0.000 2.051 136 F HA -0.200 4.327 4.527 0.000 0.000 0.296 136 F C 1.797 177.563 175.800 -0.058 0.000 1.122 136 F CA 1.554 59.514 58.000 -0.067 0.000 1.201 136 F CB -0.693 38.281 39.000 -0.044 0.000 0.978 136 F HN 0.037 nan 8.300 nan 0.000 0.472 137 D N 0.222 120.574 120.400 -0.079 0.000 2.116 137 D HA -0.197 4.443 4.640 -0.000 0.000 0.193 137 D C 2.429 178.636 176.300 -0.155 0.000 0.998 137 D CA 2.618 56.502 54.000 -0.194 0.000 0.836 137 D CB -0.358 40.386 40.800 -0.093 0.000 0.951 137 D HN 0.360 nan 8.370 nan 0.000 0.449 138 K N 0.463 120.812 120.400 -0.084 0.000 2.097 138 K HA 0.112 4.432 4.320 -0.000 0.000 0.206 138 K C 2.051 178.610 176.600 -0.069 0.000 1.049 138 K CA 1.590 57.838 56.287 -0.065 0.000 0.933 138 K CB -1.004 31.473 32.500 -0.038 0.000 0.717 138 K HN 0.256 nan 8.250 nan 0.000 0.442 139 A N -0.172 122.612 122.820 -0.061 0.000 2.235 139 A HA 0.340 4.660 4.320 -0.000 0.000 0.208 139 A C 1.951 179.471 177.584 -0.107 0.000 1.172 139 A CA 0.807 52.818 52.037 -0.043 0.000 0.786 139 A CB -0.131 18.889 19.000 0.034 0.000 0.804 139 A HN 0.409 nan 8.150 nan 0.000 0.479 140 L N -1.859 119.244 121.223 -0.200 0.000 2.701 140 L HA 0.108 4.448 4.340 -0.000 0.000 0.238 140 L C 1.920 178.680 176.870 -0.183 0.000 1.106 140 L CA 0.125 54.816 54.840 -0.248 0.000 0.898 140 L CB -0.005 41.781 42.059 -0.455 0.000 1.188 140 L HN 0.281 nan 8.230 nan 0.000 0.508 141 K N 1.054 121.369 120.400 -0.142 0.000 2.097 141 K HA -0.071 4.249 4.320 -0.000 0.000 0.206 141 K C 1.734 178.280 176.600 -0.091 0.000 1.049 141 K CA 1.379 57.601 56.287 -0.109 0.000 0.933 141 K CB -0.098 32.353 32.500 -0.082 0.000 0.717 141 K HN 0.210 nan 8.250 nan 0.000 0.442 142 A N 1.303 124.076 122.820 -0.079 0.000 2.250 142 A HA 0.124 4.444 4.320 -0.000 0.000 0.208 142 A C 0.298 177.840 177.584 -0.070 0.000 1.254 142 A CA 0.389 52.389 52.037 -0.062 0.000 0.858 142 A CB -0.455 18.518 19.000 -0.045 0.000 0.820 142 A HN 0.105 nan 8.150 nan 0.000 0.484 143 L N -0.572 120.593 121.223 -0.097 0.000 2.393 143 L HA 0.411 4.751 4.340 -0.000 0.000 0.260 143 L C -2.500 174.282 176.870 -0.146 0.000 1.002 143 L CA -2.113 52.662 54.840 -0.108 0.000 0.818 143 L CB 2.537 44.528 42.059 -0.113 0.000 1.369 143 L HN -0.081 nan 8.230 nan 0.000 0.412 144 P HA 0.191 nan 4.420 nan 0.000 0.232 144 P C -0.976 176.069 177.300 -0.424 0.000 1.814 144 P CA -0.240 62.697 63.100 -0.272 0.000 1.085 144 P CB 0.362 31.938 31.700 -0.206 0.000 1.901 145 M N 2.511 121.900 119.600 -0.352 0.000 2.144 145 M HA 0.179 4.659 4.480 -0.000 0.000 0.356 145 M C 1.154 177.255 176.300 -0.332 0.000 1.217 145 M CA -0.276 54.843 55.300 -0.302 0.000 1.087 145 M CB 0.568 33.046 32.600 -0.204 0.000 1.609 145 M HN 0.273 nan 8.290 nan 0.000 0.467 146 H N 2.162 121.206 119.070 -0.043 0.000 2.648 146 H HA 0.408 4.964 4.556 -0.000 0.000 0.265 146 H C -0.054 175.254 175.328 -0.034 0.000 0.961 146 H CA 0.307 56.334 56.048 -0.036 0.000 1.185 146 H CB 1.360 31.106 29.762 -0.027 0.000 1.449 146 H HN 0.526 nan 8.280 nan 0.000 0.523 147 I N 1.039 121.640 120.570 0.052 0.000 2.647 147 I HA 0.423 4.593 4.170 -0.000 0.000 0.295 147 I C -1.033 175.078 176.117 -0.011 0.000 1.078 147 I CA -1.136 60.178 61.300 0.024 0.000 1.048 147 I CB 2.070 40.088 38.000 0.030 0.000 1.239 147 I HN -0.139 nan 8.210 nan 0.000 0.421 148 R N 6.407 126.896 120.500 -0.019 0.000 2.502 148 R HA 0.622 4.962 4.340 -0.000 0.000 0.298 148 R C -2.399 173.872 176.300 -0.048 0.000 1.018 148 R CA -0.370 55.712 56.100 -0.030 0.000 0.899 148 R CB 1.165 31.435 30.300 -0.050 0.000 1.181 148 R HN 0.512 nan 8.270 nan 0.000 0.444 149 L N 1.669 122.853 121.223 -0.066 0.000 2.334 149 L HA 0.691 5.031 4.340 -0.000 0.000 0.273 149 L C -0.378 176.321 176.870 -0.285 0.000 1.013 149 L CA -0.312 54.397 54.840 -0.219 0.000 0.816 149 L CB 2.222 44.090 42.059 -0.320 0.000 1.278 149 L HN 0.674 nan 8.230 nan 0.000 0.431 150 S N 1.234 116.684 115.700 -0.416 0.000 2.614 150 S HA 0.728 5.198 4.470 -0.000 0.000 0.288 150 S C -1.168 173.184 174.600 -0.413 0.000 1.137 150 S CA -0.435 57.592 58.200 -0.289 0.000 0.992 150 S CB 0.380 63.523 63.200 -0.095 0.000 1.026 150 S HN 0.223 nan 8.310 nan 0.000 0.486 151 F N 3.112 123.105 119.950 0.072 0.000 2.397 151 F HA 0.477 5.004 4.527 0.000 0.000 0.331 151 F C 1.336 177.153 175.800 0.029 0.000 1.090 151 F CA -0.816 57.217 58.000 0.056 0.000 1.065 151 F CB 0.715 39.759 39.000 0.073 0.000 1.184 151 F HN 0.476 nan 8.300 nan 0.000 0.499 152 N N 0.000 118.828 118.700 0.213 0.000 1.763 152 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 152 N CA 0.000 53.113 53.050 0.106 0.000 0.885 152 N CB 0.000 38.534 38.487 0.078 0.000 1.341 152 N HN 0.000 nan 8.380 nan 0.000 0.667