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 1b8e_1_A DATA FIRST_RESID 1 DATA SEQUENCE LIVTQTMKGL DIQKVAGTWY SLAMAASDIS LLDAQSAPLR VYVEELKPTP DATA SEQUENCE EGDLEILLQK WENGECAQKK IIAEKTKIPA VFKIDALNEN KVLVLDTDYK DATA SEQUENCE KYLLFcMENS AEPEQSLAcQ 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 0.000 176.869 176.870 -0.003 0.000 1.165 1 L CA 0.000 54.837 54.840 -0.004 0.000 0.813 1 L CB 0.000 42.060 42.059 0.001 0.000 0.961 2 I N -0.828 119.741 120.570 -0.003 0.000 2.822 2 I HA 0.544 4.714 4.170 -0.001 0.000 0.312 2 I C 1.208 177.325 176.117 -0.000 0.000 1.011 2 I CA -0.514 60.784 61.300 -0.002 0.000 1.105 2 I CB 1.526 39.523 38.000 -0.004 0.000 1.291 2 I HN 0.556 nan 8.210 nan 0.000 0.474 3 V N -0.438 119.475 119.914 -0.002 0.000 2.594 3 V HA -0.182 3.938 4.120 -0.001 0.000 0.253 3 V C 2.116 178.212 176.094 0.003 0.000 1.069 3 V CA 2.252 64.551 62.300 -0.001 0.000 1.082 3 V CB -1.584 30.235 31.823 -0.006 0.000 0.680 3 V HN 1.092 nan 8.190 nan 0.000 0.469 4 T N -1.455 113.101 114.554 0.003 0.000 3.118 4 T HA -0.054 4.296 4.350 -0.001 0.000 0.260 4 T C 1.619 176.324 174.700 0.009 0.000 1.139 4 T CA 1.406 63.510 62.100 0.006 0.000 1.085 4 T CB -0.382 68.488 68.868 0.004 0.000 0.934 4 T HN 0.700 nan 8.240 nan 0.000 0.518 5 Q N 1.399 121.204 119.800 0.009 0.000 2.356 5 Q HA 0.192 4.531 4.340 -0.001 0.000 0.205 5 Q C 1.003 177.017 176.000 0.023 0.000 0.901 5 Q CA 0.333 56.143 55.803 0.012 0.000 0.938 5 Q CB 0.646 29.386 28.738 0.004 0.000 1.081 5 Q HN 0.714 nan 8.270 nan 0.000 0.517 6 T N -2.563 112.007 114.554 0.025 0.000 2.897 6 T HA 0.460 4.809 4.350 -0.001 0.000 0.278 6 T C 0.071 174.793 174.700 0.037 0.000 0.981 6 T CA -0.871 61.251 62.100 0.037 0.000 0.973 6 T CB 1.226 70.115 68.868 0.035 0.000 1.092 6 T HN -0.003 nan 8.240 nan 0.000 0.543 7 M N 1.792 121.419 119.600 0.045 0.000 2.200 7 M HA 0.247 4.727 4.480 -0.001 0.000 0.355 7 M C 0.245 176.570 176.300 0.042 0.000 1.283 7 M CA -0.297 55.028 55.300 0.042 0.000 1.124 7 M CB 0.545 33.169 32.600 0.040 0.000 1.625 7 M HN 0.617 nan 8.290 nan 0.000 0.463 8 K N 2.411 122.835 120.400 0.040 0.000 2.143 8 K HA 0.315 4.634 4.320 -0.001 0.000 0.272 8 K C 0.588 177.222 176.600 0.056 0.000 1.001 8 K CA 0.701 57.011 56.287 0.040 0.000 0.915 8 K CB 0.911 33.431 32.500 0.033 0.000 1.047 8 K HN 0.941 nan 8.250 nan 0.000 0.458 9 G N 2.806 111.641 108.800 0.057 0.000 2.179 9 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.257 9 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.257 9 G C -0.036 174.933 174.900 0.115 0.000 1.010 9 G CA 0.463 45.607 45.100 0.074 0.000 0.736 9 G HN 0.568 nan 8.290 nan 0.000 0.513 10 L N 0.754 122.051 121.223 0.124 0.000 2.525 10 L HA 0.512 4.851 4.340 -0.001 0.000 0.278 10 L C 0.135 177.115 176.870 0.183 0.000 1.218 10 L CA -0.042 54.913 54.840 0.193 0.000 0.878 10 L CB 0.921 43.080 42.059 0.168 0.000 1.127 10 L HN 0.164 nan 8.230 nan 0.000 0.492 11 D N 5.068 125.594 120.400 0.211 0.000 2.473 11 D HA 0.074 4.713 4.640 -0.001 0.000 0.226 11 D C 1.150 177.515 176.300 0.109 0.000 1.089 11 D CA -0.332 53.712 54.000 0.074 0.000 0.883 11 D CB 0.555 41.300 40.800 -0.092 0.000 1.029 11 D HN 0.609 nan 8.370 nan 0.000 0.517 12 I N 2.883 123.533 120.570 0.132 0.000 2.335 12 I HA -0.232 3.938 4.170 -0.001 0.000 0.251 12 I C 1.591 177.744 176.117 0.060 0.000 1.129 12 I CA 1.231 62.604 61.300 0.121 0.000 1.402 12 I CB -0.001 38.097 38.000 0.163 0.000 1.069 12 I HN 0.508 nan 8.210 nan 0.000 0.424 13 Q N 0.489 120.301 119.800 0.020 0.000 2.226 13 Q HA -0.191 4.149 4.340 -0.001 0.000 0.204 13 Q C 1.857 177.845 176.000 -0.020 0.000 0.975 13 Q CA 1.025 56.825 55.803 -0.005 0.000 0.866 13 Q CB -0.384 28.341 28.738 -0.022 0.000 0.915 13 Q HN 0.550 nan 8.270 nan 0.000 0.440 14 K N 0.876 121.229 120.400 -0.079 0.000 2.432 14 K HA -0.007 4.312 4.320 -0.001 0.000 0.196 14 K C 1.856 178.562 176.600 0.178 0.000 1.038 14 K CA 0.737 56.953 56.287 -0.119 0.000 0.986 14 K CB 0.178 32.268 32.500 -0.684 0.000 0.782 14 K HN 0.165 nan 8.250 nan 0.000 0.485 15 V N -1.775 118.305 119.914 0.277 0.000 3.623 15 V HA 0.236 4.355 4.120 -0.001 0.000 0.271 15 V C 0.831 177.152 176.094 0.379 0.000 1.248 15 V CA -0.262 62.290 62.300 0.420 0.000 1.156 15 V CB -0.776 31.187 31.823 0.234 0.000 0.870 15 V HN 0.047 nan 8.190 nan 0.000 0.453 16 A N 0.680 123.608 122.820 0.179 0.000 2.531 16 A HA 0.566 4.885 4.320 -0.001 0.000 0.236 16 A C 1.011 178.642 177.584 0.078 0.000 1.062 16 A CA 1.077 53.180 52.037 0.110 0.000 0.760 16 A CB -0.857 18.163 19.000 0.033 0.000 0.995 16 A HN 2.095 nan 8.150 nan 0.000 0.501 17 G N -0.184 108.646 108.800 0.050 0.000 2.318 17 G HA2 0.392 4.351 3.960 -0.001 0.000 0.367 17 G HA3 0.392 4.351 3.960 -0.001 0.000 0.367 17 G C 0.018 174.850 174.900 -0.112 0.000 1.260 17 G CA 0.226 45.283 45.100 -0.072 0.000 1.055 17 G HN 2.059 nan 8.290 nan 0.000 0.484 18 T N -1.264 113.140 114.554 -0.249 0.000 2.910 18 T HA 0.643 4.992 4.350 -0.001 0.000 0.293 18 T C -0.586 173.815 174.700 -0.499 0.000 1.015 18 T CA 0.418 62.352 62.100 -0.277 0.000 1.094 18 T CB 0.684 69.390 68.868 -0.269 0.000 0.968 18 T HN 0.806 nan 8.240 nan 0.000 0.521 19 W N 1.601 122.746 121.300 -0.258 0.000 3.062 19 W HA 0.618 5.277 4.660 -0.002 0.000 0.336 19 W C -1.609 174.688 176.519 -0.370 0.000 1.224 19 W CA -1.037 56.209 57.345 -0.165 0.000 1.159 19 W CB 1.679 31.102 29.460 -0.062 0.000 1.454 19 W HN 0.606 nan 8.180 nan 0.000 0.569 20 Y N 0.521 121.002 120.300 0.301 0.000 2.425 20 Y HA 0.425 4.975 4.550 -0.001 0.000 0.344 20 Y C 0.209 176.226 175.900 0.195 0.000 0.969 20 Y CA -1.131 57.081 58.100 0.188 0.000 1.052 20 Y CB 2.210 40.740 38.460 0.117 0.000 1.215 20 Y HN 0.069 nan 8.280 nan 0.000 0.451 21 S N 3.263 119.135 115.700 0.288 0.000 2.414 21 S HA 0.075 4.545 4.470 -0.001 0.000 0.290 21 S C 0.657 175.395 174.600 0.230 0.000 1.160 21 S CA -0.383 57.946 58.200 0.216 0.000 1.069 21 S CB 0.323 63.642 63.200 0.197 0.000 1.012 21 S HN 0.634 nan 8.310 nan 0.000 0.510 22 L N 4.216 125.555 121.223 0.193 0.000 2.354 22 L HA 0.521 4.860 4.340 -0.001 0.000 0.212 22 L C 0.581 177.601 176.870 0.250 0.000 1.091 22 L CA 0.865 55.834 54.840 0.215 0.000 0.828 22 L CB -0.173 41.951 42.059 0.109 0.000 0.973 22 L HN 0.673 nan 8.230 nan 0.000 0.461 23 A N -0.844 122.022 122.820 0.077 0.000 2.604 23 A HA 0.730 5.050 4.320 -0.001 0.000 0.295 23 A C -1.158 176.386 177.584 -0.066 0.000 1.067 23 A CA -0.520 51.520 52.037 0.006 0.000 0.683 23 A CB 1.206 20.130 19.000 -0.127 0.000 1.281 23 A HN 0.047 nan 8.150 nan 0.000 0.407 24 M N 0.243 119.929 119.600 0.142 0.000 2.575 24 M HA 0.784 5.263 4.480 -0.001 0.000 0.284 24 M C -0.395 176.059 176.300 0.257 0.000 1.253 24 M CA -0.475 54.940 55.300 0.192 0.000 0.861 24 M CB 2.638 35.334 32.600 0.160 0.000 1.733 24 M HN 1.385 nan 8.290 nan 0.000 0.462 25 A N 1.032 123.978 122.820 0.209 0.000 2.604 25 A HA 1.003 5.322 4.320 -0.001 0.000 0.295 25 A C -1.958 175.626 177.584 0.000 0.000 1.067 25 A CA -0.492 51.586 52.037 0.067 0.000 0.683 25 A CB 1.704 20.687 19.000 -0.029 0.000 1.281 25 A HN 1.078 nan 8.150 nan 0.000 0.407 26 A N -0.165 122.635 122.820 -0.033 0.000 2.587 26 A HA 0.721 5.040 4.320 -0.001 0.000 0.293 26 A C 0.783 178.309 177.584 -0.096 0.000 1.087 26 A CA 0.301 52.307 52.037 -0.051 0.000 0.692 26 A CB 0.769 19.758 19.000 -0.018 0.000 1.291 26 A HN 2.081 nan 8.150 nan 0.000 0.407 27 S N -0.358 115.273 115.700 -0.115 0.000 2.481 27 S HA 0.043 4.512 4.470 -0.001 0.000 0.231 27 S C 0.217 174.757 174.600 -0.099 0.000 0.996 27 S CA 1.505 59.587 58.200 -0.198 0.000 0.942 27 S CB -0.246 62.873 63.200 -0.134 0.000 0.768 27 S HN 0.768 nan 8.310 nan 0.000 0.520 28 D N -0.568 119.834 120.400 0.003 0.000 2.757 28 D HA 0.451 5.091 4.640 -0.001 0.000 0.249 28 D C 0.861 177.197 176.300 0.061 0.000 1.168 28 D CA -0.767 53.277 54.000 0.073 0.000 0.870 28 D CB 0.850 41.680 40.800 0.049 0.000 1.411 28 D HN -0.147 nan 8.370 nan 0.000 0.525 29 I N 2.399 123.018 120.570 0.082 0.000 2.145 29 I HA -0.262 3.907 4.170 -0.001 0.000 0.244 29 I C 2.392 178.530 176.117 0.036 0.000 1.075 29 I CA 1.634 62.967 61.300 0.054 0.000 1.332 29 I CB -1.688 36.336 38.000 0.040 0.000 1.033 29 I HN 0.627 nan 8.210 nan 0.000 0.410 30 S N 0.360 116.079 115.700 0.032 0.000 2.469 30 S HA -0.108 4.361 4.470 -0.001 0.000 0.238 30 S C 2.014 176.628 174.600 0.024 0.000 0.998 30 S CA 0.733 58.948 58.200 0.026 0.000 0.957 30 S CB -0.849 62.365 63.200 0.023 0.000 0.764 30 S HN 0.493 nan 8.310 nan 0.000 0.514 31 L N -0.229 121.008 121.223 0.022 0.000 2.141 31 L HA 0.131 4.471 4.340 -0.001 0.000 0.209 31 L C 1.823 178.702 176.870 0.015 0.000 1.094 31 L CA 1.158 56.007 54.840 0.016 0.000 0.763 31 L CB -0.214 41.850 42.059 0.008 0.000 0.908 31 L HN 0.378 nan 8.230 nan 0.000 0.437 32 L N -2.092 119.143 121.223 0.021 0.000 3.016 32 L HA 0.101 4.441 4.340 -0.001 0.000 0.267 32 L C 1.215 178.106 176.870 0.036 0.000 1.182 32 L CA -0.369 54.488 54.840 0.027 0.000 0.997 32 L CB 0.305 42.384 42.059 0.034 0.000 1.354 32 L HN 0.026 nan 8.230 nan 0.000 0.569 33 D N 2.007 122.425 120.400 0.030 0.000 2.240 33 D HA -0.130 4.510 4.640 -0.001 0.000 0.204 33 D C 1.067 177.384 176.300 0.028 0.000 1.018 33 D CA 1.726 55.742 54.000 0.027 0.000 0.887 33 D CB 0.246 41.060 40.800 0.022 0.000 1.087 33 D HN 0.283 nan 8.370 nan 0.000 0.464 34 A N -0.752 122.085 122.820 0.028 0.000 2.256 34 A HA 0.296 4.615 4.320 -0.001 0.000 0.318 34 A C 1.093 178.698 177.584 0.035 0.000 1.103 34 A CA -0.229 51.821 52.037 0.021 0.000 0.860 34 A CB 0.599 19.610 19.000 0.020 0.000 1.182 34 A HN 0.317 nan 8.150 nan 0.000 0.501 35 Q N 0.143 119.949 119.800 0.009 0.000 2.268 35 Q HA -0.204 4.135 4.340 -0.001 0.000 0.210 35 Q C 1.766 177.850 176.000 0.140 0.000 0.988 35 Q CA 2.007 57.829 55.803 0.032 0.000 0.883 35 Q CB -0.312 28.312 28.738 -0.190 0.000 0.911 35 Q HN 0.861 nan 8.270 nan 0.000 0.430 36 S N -0.604 115.172 115.700 0.127 0.000 2.575 36 S HA 0.345 4.815 4.470 -0.001 0.000 0.215 36 S C 0.761 175.411 174.600 0.084 0.000 0.966 36 S CA -0.117 58.163 58.200 0.134 0.000 0.911 36 S CB 0.249 63.524 63.200 0.125 0.000 0.780 36 S HN 0.325 nan 8.310 nan 0.000 0.514 37 A N 3.631 126.488 122.820 0.062 0.000 2.565 37 A HA 0.343 4.662 4.320 -0.001 0.000 0.237 37 A C -0.601 177.003 177.584 0.034 0.000 1.053 37 A CA -0.980 51.081 52.037 0.040 0.000 0.755 37 A CB -0.001 19.017 19.000 0.030 0.000 0.980 37 A HN 0.291 nan 8.150 nan 0.000 0.506 38 P HA -0.121 nan 4.420 nan 0.000 0.219 38 P C 0.833 178.139 177.300 0.011 0.000 1.146 38 P CA 1.189 64.304 63.100 0.024 0.000 0.808 38 P CB 0.047 31.761 31.700 0.024 0.000 0.779 39 L N -1.562 119.662 121.223 0.002 0.000 2.628 39 L HA 0.206 4.546 4.340 -0.001 0.000 0.229 39 L C 1.409 178.249 176.870 -0.051 0.000 1.137 39 L CA -0.270 54.562 54.840 -0.012 0.000 0.909 39 L CB -0.287 41.770 42.059 -0.004 0.000 1.137 39 L HN -0.163 nan 8.230 nan 0.000 0.470 40 R N 2.079 122.542 120.500 -0.062 0.000 2.891 40 R HA 0.258 4.597 4.340 -0.001 0.000 0.248 40 R C -0.765 175.348 176.300 -0.312 0.000 1.439 40 R CA -0.077 55.932 56.100 -0.152 0.000 1.288 40 R CB -0.088 30.172 30.300 -0.067 0.000 1.212 40 R HN 0.075 nan 8.270 nan 0.000 0.605 41 V N 0.305 120.001 119.914 -0.363 0.000 2.769 41 V HA 0.598 4.718 4.120 -0.001 0.000 0.312 41 V C -1.114 174.689 176.094 -0.485 0.000 1.061 41 V CA -1.233 60.864 62.300 -0.339 0.000 0.931 41 V CB 1.571 33.343 31.823 -0.084 0.000 1.010 41 V HN 0.336 nan 8.190 nan 0.000 0.433 42 Y N 1.726 122.040 120.300 0.022 0.000 2.328 42 Y HA 0.668 5.217 4.550 -0.002 0.000 0.337 42 Y C 0.315 176.228 175.900 0.021 0.000 0.966 42 Y CA -0.992 57.105 58.100 -0.005 0.000 1.136 42 Y CB 1.783 40.207 38.460 -0.060 0.000 1.170 42 Y HN 0.551 nan 8.280 nan 0.000 0.470 43 V N 3.414 123.419 119.914 0.152 0.000 2.614 43 V HA 0.042 4.162 4.120 -0.001 0.000 0.291 43 V C 0.785 176.920 176.094 0.069 0.000 1.049 43 V CA 0.046 62.402 62.300 0.093 0.000 1.038 43 V CB 1.506 33.374 31.823 0.075 0.000 0.980 43 V HN 0.992 nan 8.190 nan 0.000 0.481 44 E N 3.238 123.451 120.200 0.022 0.000 2.332 44 E HA 0.213 4.562 4.350 -0.001 0.000 0.202 44 E C 0.533 177.107 176.600 -0.044 0.000 0.877 44 E CA 0.080 56.452 56.400 -0.047 0.000 0.979 44 E CB 0.707 30.390 29.700 -0.029 0.000 0.969 44 E HN 0.778 nan 8.360 nan 0.000 0.495 45 E N 0.001 120.209 120.200 0.013 0.000 2.375 45 E HA 0.343 4.692 4.350 -0.001 0.000 0.280 45 E C -1.732 174.903 176.600 0.058 0.000 0.972 45 E CA -0.585 55.844 56.400 0.048 0.000 0.782 45 E CB 1.421 31.114 29.700 -0.013 0.000 1.229 45 E HN 0.113 nan 8.360 nan 0.000 0.439 46 L N 3.689 124.987 121.223 0.125 0.000 2.322 46 L HA 0.554 4.893 4.340 -0.001 0.000 0.281 46 L C -0.630 176.246 176.870 0.009 0.000 1.014 46 L CA -0.797 54.053 54.840 0.017 0.000 0.815 46 L CB 1.431 43.483 42.059 -0.011 0.000 1.247 46 L HN 0.374 nan 8.230 nan 0.000 0.421 47 K N 2.918 123.290 120.400 -0.046 0.000 2.626 47 K HA 0.436 4.755 4.320 -0.001 0.000 0.223 47 K C -2.924 173.643 176.600 -0.054 0.000 0.992 47 K CA -1.838 54.428 56.287 -0.034 0.000 1.024 47 K CB 1.654 34.137 32.500 -0.029 0.000 1.225 47 K HN 0.139 nan 8.250 nan 0.000 0.498 48 P HA -0.009 nan 4.420 nan 0.000 0.269 48 P C 0.101 177.387 177.300 -0.024 0.000 1.209 48 P CA 0.135 63.206 63.100 -0.050 0.000 0.776 48 P CB 0.604 32.288 31.700 -0.026 0.000 0.876 49 T N -0.967 113.579 114.554 -0.013 0.000 2.944 49 T HA 0.421 4.771 4.350 -0.001 0.000 0.284 49 T C -1.991 172.714 174.700 0.008 0.000 1.010 49 T CA -2.178 59.921 62.100 -0.002 0.000 1.025 49 T CB 0.809 69.679 68.868 0.003 0.000 1.079 49 T HN 0.088 nan 8.240 nan 0.000 0.516 50 P HA -0.078 nan 4.420 nan 0.000 0.219 50 P C 1.206 178.515 177.300 0.015 0.000 1.146 50 P CA 0.789 63.894 63.100 0.008 0.000 0.808 50 P CB 0.053 31.755 31.700 0.003 0.000 0.779 51 E N -0.995 119.216 120.200 0.019 0.000 2.502 51 E HA 0.084 4.433 4.350 -0.001 0.000 0.194 51 E C 1.362 177.988 176.600 0.045 0.000 1.062 51 E CA 0.849 57.264 56.400 0.026 0.000 0.867 51 E CB -1.015 28.700 29.700 0.024 0.000 0.888 51 E HN 0.268 nan 8.360 nan 0.000 0.510 52 G N 1.281 110.116 108.800 0.057 0.000 2.157 52 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.248 52 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.248 52 G C -0.279 174.726 174.900 0.175 0.000 0.979 52 G CA 0.201 45.363 45.100 0.103 0.000 0.650 52 G HN 0.315 nan 8.290 nan 0.000 0.529 53 D N -0.618 119.855 120.400 0.123 0.000 2.432 53 D HA 0.645 5.284 4.640 -0.001 0.000 0.258 53 D C 0.068 176.367 176.300 -0.003 0.000 1.146 53 D CA -0.248 53.835 54.000 0.137 0.000 1.015 53 D CB 1.833 42.683 40.800 0.085 0.000 1.107 53 D HN 0.254 nan 8.370 nan 0.000 0.529 54 L N 0.593 121.750 121.223 -0.111 0.000 2.404 54 L HA 0.251 4.590 4.340 -0.001 0.000 0.272 54 L C -0.543 176.215 176.870 -0.186 0.000 0.980 54 L CA -0.425 54.250 54.840 -0.275 0.000 0.836 54 L CB 1.566 43.208 42.059 -0.695 0.000 1.238 54 L HN 0.271 nan 8.230 nan 0.000 0.408 55 E N 5.286 125.407 120.200 -0.131 0.000 2.200 55 E HA 0.455 4.804 4.350 -0.001 0.000 0.283 55 E C -1.212 175.319 176.600 -0.115 0.000 1.015 55 E CA -0.478 55.865 56.400 -0.095 0.000 0.819 55 E CB 0.927 30.592 29.700 -0.059 0.000 1.081 55 E HN 0.666 nan 8.360 nan 0.000 0.397 56 I N 6.083 126.587 120.570 -0.109 0.000 2.382 56 I HA 0.223 4.392 4.170 -0.001 0.000 0.286 56 I C -0.467 175.609 176.117 -0.067 0.000 1.002 56 I CA -0.727 60.502 61.300 -0.117 0.000 1.135 56 I CB 1.110 39.012 38.000 -0.163 0.000 1.288 56 I HN 0.386 nan 8.210 nan 0.000 0.448 57 L N 7.443 128.636 121.223 -0.050 0.000 2.264 57 L HA 0.601 4.940 4.340 -0.001 0.000 0.289 57 L C -0.494 176.370 176.870 -0.010 0.000 1.044 57 L CA -0.435 54.390 54.840 -0.026 0.000 0.807 57 L CB 0.849 42.896 42.059 -0.021 0.000 1.192 57 L HN 0.480 nan 8.230 nan 0.000 0.425 58 L N 3.263 124.489 121.223 0.005 0.000 2.309 58 L HA 0.534 4.873 4.340 -0.001 0.000 0.261 58 L C -0.516 176.389 176.870 0.059 0.000 1.021 58 L CA -0.736 54.124 54.840 0.034 0.000 0.823 58 L CB 2.392 44.467 42.059 0.027 0.000 1.366 58 L HN 0.583 nan 8.230 nan 0.000 0.423 59 Q N 1.591 121.463 119.800 0.120 0.000 2.337 59 Q HA 0.643 4.982 4.340 -0.001 0.000 0.266 59 Q C -1.237 174.907 176.000 0.241 0.000 1.023 59 Q CA -1.084 54.813 55.803 0.158 0.000 0.829 59 Q CB 3.008 31.845 28.738 0.165 0.000 1.306 59 Q HN 0.158 nan 8.270 nan 0.000 0.449 60 K N 1.692 122.208 120.400 0.193 0.000 2.477 60 K HA 0.335 4.654 4.320 -0.001 0.000 0.255 60 K C -1.821 174.932 176.600 0.256 0.000 0.952 60 K CA -0.592 55.826 56.287 0.219 0.000 0.826 60 K CB 2.018 34.585 32.500 0.112 0.000 1.331 60 K HN 0.810 nan 8.250 nan 0.000 0.437 61 W N 4.479 125.858 121.300 0.132 0.000 2.331 61 W HA 0.284 4.944 4.660 -0.000 0.000 0.306 61 W C -0.577 175.980 176.519 0.062 0.000 1.162 61 W CA -0.125 57.278 57.345 0.095 0.000 1.232 61 W CB 0.627 30.155 29.460 0.114 0.000 1.235 61 W HN 0.596 nan 8.180 nan 0.000 0.479 62 E N 6.528 126.647 120.200 -0.135 0.000 2.265 62 E HA 0.099 4.449 4.350 -0.001 0.000 0.262 62 E C -0.051 176.444 176.600 -0.174 0.000 0.889 62 E CA -0.312 56.055 56.400 -0.055 0.000 0.789 62 E CB 0.577 30.256 29.700 -0.036 0.000 1.221 62 E HN 0.622 nan 8.360 nan 0.000 0.414 63 N N 3.193 121.875 118.700 -0.031 0.000 2.725 63 N HA -0.221 4.519 4.740 -0.001 0.000 0.249 63 N C 0.568 176.028 175.510 -0.084 0.000 1.103 63 N CA 1.484 54.520 53.050 -0.024 0.000 0.707 63 N CB -1.224 37.235 38.487 -0.048 0.000 1.043 63 N HN 1.023 nan 8.380 nan 0.000 0.553 64 G N -1.375 107.348 108.800 -0.129 0.000 2.137 64 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.237 64 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.237 64 G C -0.165 174.324 174.900 -0.684 0.000 1.002 64 G CA 0.712 45.760 45.100 -0.087 0.000 0.702 64 G HN 0.442 nan 8.290 nan 0.000 0.515 65 E N -1.430 118.084 120.200 -1.144 0.000 2.423 65 E HA 0.635 4.984 4.350 -0.001 0.000 0.269 65 E C -0.431 175.528 176.600 -1.068 0.000 0.948 65 E CA -0.801 55.067 56.400 -0.887 0.000 0.802 65 E CB 1.537 30.976 29.700 -0.435 0.000 1.339 65 E HN 0.344 nan 8.360 nan 0.000 0.445 66 C N 1.779 120.757 119.300 -0.536 0.000 2.250 66 C HA 0.786 5.245 4.460 -0.001 0.000 0.319 66 C C 0.056 174.966 174.990 -0.134 0.000 1.124 66 C CA -0.254 58.619 59.018 -0.241 0.000 1.527 66 C CB -1.539 26.141 27.740 -0.099 0.000 2.001 66 C HN 0.572 nan 8.230 nan 0.000 0.435 67 A N 5.657 128.420 122.820 -0.095 0.000 2.293 67 A HA 0.735 5.054 4.320 -0.001 0.000 0.302 67 A C -0.536 177.044 177.584 -0.006 0.000 1.119 67 A CA -0.223 51.781 52.037 -0.056 0.000 0.823 67 A CB 0.623 19.590 19.000 -0.056 0.000 1.097 67 A HN 0.819 nan 8.150 nan 0.000 0.491 68 Q N 0.806 120.599 119.800 -0.011 0.000 2.256 68 Q HA 0.510 4.849 4.340 -0.001 0.000 0.257 68 Q C -1.045 174.955 176.000 0.001 0.000 0.936 68 Q CA -0.102 55.702 55.803 0.002 0.000 0.903 68 Q CB 1.861 30.596 28.738 -0.006 0.000 1.263 68 Q HN 0.682 nan 8.270 nan 0.000 0.440 69 K N 1.103 121.507 120.400 0.007 0.000 2.464 69 K HA 0.478 4.797 4.320 -0.001 0.000 0.253 69 K C -0.754 175.844 176.600 -0.004 0.000 0.933 69 K CA -0.797 55.491 56.287 0.002 0.000 0.801 69 K CB 2.676 35.181 32.500 0.008 0.000 1.271 69 K HN 0.205 nan 8.250 nan 0.000 0.430 70 K N 4.178 124.572 120.400 -0.009 0.000 2.358 70 K HA 0.432 4.751 4.320 -0.001 0.000 0.260 70 K C -0.934 175.656 176.600 -0.016 0.000 0.956 70 K CA -0.569 55.708 56.287 -0.016 0.000 0.834 70 K CB 0.756 33.246 32.500 -0.017 0.000 1.102 70 K HN 0.729 nan 8.250 nan 0.000 0.431 71 I N 1.588 122.143 120.570 -0.025 0.000 2.689 71 I HA 0.521 4.691 4.170 -0.001 0.000 0.299 71 I C -0.725 175.372 176.117 -0.034 0.000 1.059 71 I CA -1.174 60.113 61.300 -0.022 0.000 1.055 71 I CB 1.773 39.764 38.000 -0.015 0.000 1.243 71 I HN 0.266 nan 8.210 nan 0.000 0.425 72 I N 4.010 124.569 120.570 -0.020 0.000 2.354 72 I HA 0.538 4.707 4.170 -0.001 0.000 0.292 72 I C 0.274 176.388 176.117 -0.004 0.000 0.989 72 I CA -0.620 60.667 61.300 -0.021 0.000 1.188 72 I CB 1.383 39.380 38.000 -0.006 0.000 1.342 72 I HN 0.811 nan 8.210 nan 0.000 0.457 73 A N 6.632 129.442 122.820 -0.018 0.000 2.256 73 A HA 0.526 4.846 4.320 -0.001 0.000 0.317 73 A C 0.086 177.775 177.584 0.175 0.000 1.318 73 A CA -0.625 51.445 52.037 0.055 0.000 0.894 73 A CB 0.352 19.359 19.000 0.011 0.000 1.165 73 A HN 0.735 nan 8.150 nan 0.000 0.525 74 E N 2.336 122.650 120.200 0.191 0.000 2.301 74 E HA 0.233 4.582 4.350 -0.001 0.000 0.275 74 E C -0.322 176.416 176.600 0.230 0.000 1.030 74 E CA -0.656 55.859 56.400 0.191 0.000 0.852 74 E CB 1.130 30.882 29.700 0.088 0.000 1.060 74 E HN 0.721 nan 8.360 nan 0.000 0.401 75 K N 0.859 121.367 120.400 0.181 0.000 2.336 75 K HA 0.134 4.454 4.320 -0.001 0.000 0.262 75 K C 0.284 176.800 176.600 -0.140 0.000 0.992 75 K CA -0.171 56.047 56.287 -0.115 0.000 0.927 75 K CB 0.193 32.659 32.500 -0.057 0.000 0.956 75 K HN 0.563 nan 8.250 nan 0.000 0.495 76 T N -2.066 112.333 114.554 -0.258 0.000 2.724 76 T HA 0.299 4.649 4.350 -0.001 0.000 0.274 76 T C 0.593 175.208 174.700 -0.142 0.000 0.984 76 T CA -1.095 60.909 62.100 -0.159 0.000 1.024 76 T CB 1.186 69.964 68.868 -0.151 0.000 1.320 76 T HN 0.432 nan 8.240 nan 0.000 0.555 77 K N -0.162 120.180 120.400 -0.097 0.000 2.366 77 K HA 0.243 4.562 4.320 -0.001 0.000 0.198 77 K C 0.385 176.933 176.600 -0.087 0.000 1.044 77 K CA 0.422 56.663 56.287 -0.077 0.000 0.973 77 K CB -0.416 32.054 32.500 -0.051 0.000 0.767 77 K HN 0.580 nan 8.250 nan 0.000 0.475 78 I N 3.746 124.249 120.570 -0.112 0.000 2.315 78 I HA 0.119 4.288 4.170 -0.001 0.000 0.291 78 I C -2.226 173.793 176.117 -0.162 0.000 1.006 78 I CA -2.465 58.771 61.300 -0.106 0.000 1.265 78 I CB 1.205 39.154 38.000 -0.084 0.000 1.387 78 I HN -0.165 nan 8.210 nan 0.000 0.475 79 P HA 0.123 nan 4.420 nan 0.000 0.271 79 P C 0.399 177.637 177.300 -0.104 0.000 1.216 79 P CA 0.138 63.167 63.100 -0.118 0.000 0.776 79 P CB 1.263 32.937 31.700 -0.042 0.000 0.881 80 A N 0.949 123.709 122.820 -0.100 0.000 3.383 80 A HA -0.136 4.184 4.320 -0.001 0.000 0.264 80 A C 0.208 177.802 177.584 0.017 0.000 1.154 80 A CA 1.123 53.194 52.037 0.056 0.000 1.179 80 A CB -2.370 16.673 19.000 0.071 0.000 1.133 80 A HN 0.366 nan 8.150 nan 0.000 0.933 81 V N 0.529 120.297 119.914 -0.244 0.000 2.378 81 V HA 0.718 4.837 4.120 -0.001 0.000 0.288 81 V C -0.427 175.412 176.094 -0.425 0.000 1.016 81 V CA -0.377 61.823 62.300 -0.167 0.000 0.840 81 V CB 1.129 32.888 31.823 -0.107 0.000 0.994 81 V HN 0.403 nan 8.190 nan 0.000 0.431 82 F N 2.942 122.892 119.950 -0.000 0.000 2.546 82 F HA 0.636 5.163 4.527 -0.001 0.000 0.320 82 F C 0.115 175.914 175.800 -0.003 0.000 1.076 82 F CA -0.857 57.138 58.000 -0.009 0.000 0.928 82 F CB 2.079 41.063 39.000 -0.028 0.000 1.189 82 F HN 0.256 nan 8.300 nan 0.000 0.465 83 K N 2.889 123.380 120.400 0.152 0.000 2.323 83 K HA 0.615 4.934 4.320 -0.001 0.000 0.259 83 K C -1.323 175.328 176.600 0.085 0.000 0.947 83 K CA -0.516 55.824 56.287 0.088 0.000 0.819 83 K CB 1.163 33.688 32.500 0.041 0.000 1.109 83 K HN 0.648 nan 8.250 nan 0.000 0.429 84 I N 3.676 124.286 120.570 0.067 0.000 2.291 84 I HA 0.034 4.203 4.170 -0.001 0.000 0.292 84 I C 0.084 176.222 176.117 0.035 0.000 1.064 84 I CA -0.178 61.150 61.300 0.047 0.000 1.269 84 I CB 0.963 38.986 38.000 0.038 0.000 1.418 84 I HN 0.596 nan 8.210 nan 0.000 0.485 85 D N 5.994 126.412 120.400 0.031 0.000 3.085 85 D HA 0.300 4.939 4.640 -0.001 0.000 0.243 85 D C 0.520 176.831 176.300 0.018 0.000 1.232 85 D CA 0.009 54.023 54.000 0.023 0.000 0.913 85 D CB 0.229 41.042 40.800 0.022 0.000 1.108 85 D HN 0.596 nan 8.370 nan 0.000 0.468 86 A N 0.013 122.844 122.820 0.018 0.000 2.240 86 A HA 0.356 4.675 4.320 -0.001 0.000 0.292 86 A C 1.461 179.054 177.584 0.014 0.000 1.121 86 A CA -0.518 51.528 52.037 0.015 0.000 0.851 86 A CB 0.340 19.350 19.000 0.016 0.000 1.167 86 A HN 0.365 nan 8.150 nan 0.000 0.503 87 L N -0.118 121.112 121.223 0.012 0.000 2.079 87 L HA -0.139 4.201 4.340 -0.001 0.000 0.210 87 L C 0.266 177.143 176.870 0.012 0.000 1.081 87 L CA 1.024 55.871 54.840 0.011 0.000 0.752 87 L CB -0.484 41.581 42.059 0.010 0.000 0.896 87 L HN 0.574 nan 8.230 nan 0.000 0.433 88 N N 0.853 119.562 118.700 0.014 0.000 2.501 88 N HA 0.192 4.931 4.740 -0.001 0.000 0.245 88 N C -0.622 174.899 175.510 0.019 0.000 0.974 88 N CA -0.167 52.893 53.050 0.016 0.000 0.941 88 N CB 1.504 40.001 38.487 0.016 0.000 1.122 88 N HN 0.131 nan 8.380 nan 0.000 0.507 89 E N 1.487 121.698 120.200 0.018 0.000 2.373 89 E HA 0.145 4.494 4.350 -0.001 0.000 0.267 89 E C -0.823 175.793 176.600 0.027 0.000 1.032 89 E CA 0.199 56.612 56.400 0.022 0.000 0.889 89 E CB 0.598 30.310 29.700 0.019 0.000 0.984 89 E HN 0.443 nan 8.360 nan 0.000 0.425 90 N N 1.921 120.641 118.700 0.035 0.000 2.242 90 N HA 0.306 5.045 4.740 -0.001 0.000 0.292 90 N C -1.532 174.012 175.510 0.056 0.000 1.125 90 N CA -0.777 52.299 53.050 0.044 0.000 0.783 90 N CB 1.538 40.054 38.487 0.049 0.000 1.558 90 N HN 0.177 nan 8.380 nan 0.000 0.472 91 K N 0.694 121.133 120.400 0.064 0.000 2.203 91 K HA 0.656 4.975 4.320 -0.001 0.000 0.251 91 K C -1.160 175.511 176.600 0.119 0.000 0.944 91 K CA -0.835 55.501 56.287 0.082 0.000 0.829 91 K CB 2.172 34.708 32.500 0.059 0.000 1.125 91 K HN 0.116 nan 8.250 nan 0.000 0.430 92 V N 4.060 124.071 119.914 0.161 0.000 2.417 92 V HA 0.358 4.477 4.120 -0.001 0.000 0.291 92 V C -0.857 175.379 176.094 0.236 0.000 1.024 92 V CA -0.934 61.490 62.300 0.207 0.000 0.861 92 V CB 1.311 33.216 31.823 0.137 0.000 0.985 92 V HN 0.486 nan 8.190 nan 0.000 0.436 93 L N 5.664 127.029 121.223 0.237 0.000 2.349 93 L HA 0.565 4.905 4.340 -0.001 0.000 0.278 93 L C -0.238 176.760 176.870 0.213 0.000 0.996 93 L CA -0.619 54.334 54.840 0.189 0.000 0.825 93 L CB 1.612 43.743 42.059 0.120 0.000 1.243 93 L HN 0.321 nan 8.230 nan 0.000 0.412 94 V N 4.856 124.882 119.914 0.188 0.000 2.385 94 V HA 0.230 4.349 4.120 -0.001 0.000 0.269 94 V C 1.477 177.636 176.094 0.109 0.000 1.043 94 V CA -0.243 62.146 62.300 0.148 0.000 0.906 94 V CB 1.601 33.491 31.823 0.112 0.000 0.995 94 V HN 0.652 nan 8.190 nan 0.000 0.467 95 L N 2.383 123.673 121.223 0.111 0.000 2.127 95 L HA 0.288 4.628 4.340 -0.001 0.000 0.203 95 L C 0.594 177.508 176.870 0.073 0.000 1.080 95 L CA 0.947 55.839 54.840 0.086 0.000 0.768 95 L CB 0.076 42.191 42.059 0.093 0.000 0.924 95 L HN 0.712 nan 8.230 nan 0.000 0.444 96 D N -2.106 118.335 120.400 0.068 0.000 2.720 96 D HA 0.328 4.967 4.640 -0.001 0.000 0.239 96 D C -1.164 175.089 176.300 -0.078 0.000 1.218 96 D CA -0.167 53.856 54.000 0.039 0.000 0.748 96 D CB 1.851 42.746 40.800 0.158 0.000 1.387 96 D HN -0.129 nan 8.370 nan 0.000 0.438 97 T N 0.186 114.554 114.554 -0.311 0.000 2.886 97 T HA 0.426 4.775 4.350 -0.001 0.000 0.330 97 T C -1.383 172.819 174.700 -0.830 0.000 1.488 97 T CA -0.348 61.340 62.100 -0.688 0.000 1.054 97 T CB 1.131 69.636 68.868 -0.605 0.000 1.348 97 T HN 0.405 nan 8.240 nan 0.000 0.489 98 D N 1.381 121.227 120.400 -0.923 0.000 2.479 98 D HA 0.132 4.771 4.640 -0.001 0.000 0.218 98 D C 0.723 176.880 176.300 -0.238 0.000 1.177 98 D CA -0.137 53.581 54.000 -0.470 0.000 0.830 98 D CB -0.341 40.322 40.800 -0.228 0.000 1.014 98 D HN 0.667 nan 8.370 nan 0.000 0.503 99 Y N 1.050 121.331 120.300 -0.031 0.000 3.049 99 Y HA -0.415 4.135 4.550 -0.001 0.000 0.478 99 Y C 1.795 177.752 175.900 0.096 0.000 1.177 99 Y CA 2.150 60.311 58.100 0.102 0.000 2.663 99 Y CB -1.564 36.930 38.460 0.056 0.000 0.854 99 Y HN 0.382 nan 8.280 nan 0.000 0.525 100 K N 0.466 120.964 120.400 0.163 0.000 2.367 100 K HA 0.264 4.584 4.320 -0.001 0.000 0.194 100 K C 1.535 178.164 176.600 0.049 0.000 1.027 100 K CA 1.250 57.580 56.287 0.072 0.000 1.075 100 K CB 0.634 33.181 32.500 0.078 0.000 0.845 100 K HN 0.450 nan 8.250 nan 0.000 0.529 101 K N -0.283 120.189 120.400 0.119 0.000 2.703 101 K HA 0.106 4.425 4.320 -0.001 0.000 0.196 101 K C -0.630 176.210 176.600 0.400 0.000 1.457 101 K CA -0.217 56.192 56.287 0.204 0.000 1.115 101 K CB 0.595 33.259 32.500 0.273 0.000 1.661 101 K HN 0.197 nan 8.250 nan 0.000 0.552 102 Y N -0.510 119.980 120.300 0.318 0.000 2.581 102 Y HA 0.714 5.264 4.550 0.001 0.000 0.345 102 Y C -1.537 174.469 175.900 0.176 0.000 1.036 102 Y CA -1.456 56.839 58.100 0.324 0.000 1.042 102 Y CB 1.348 39.901 38.460 0.154 0.000 1.289 102 Y HN -0.108 nan 8.280 nan 0.000 0.471 103 L N 3.599 124.846 121.223 0.040 0.000 2.493 103 L HA 0.605 4.944 4.340 -0.001 0.000 0.265 103 L C -2.064 174.815 176.870 0.015 0.000 0.954 103 L CA -0.782 53.908 54.840 -0.250 0.000 0.844 103 L CB 1.853 43.412 42.059 -0.834 0.000 1.302 103 L HN 0.815 nan 8.230 nan 0.000 0.405 104 L N 5.535 126.830 121.223 0.121 0.000 2.307 104 L HA 0.645 4.984 4.340 -0.001 0.000 0.284 104 L C -0.780 176.214 176.870 0.206 0.000 1.023 104 L CA -0.616 54.332 54.840 0.179 0.000 0.810 104 L CB 1.374 43.584 42.059 0.251 0.000 1.231 104 L HN 0.583 nan 8.230 nan 0.000 0.423 105 F N 1.124 121.084 119.950 0.016 0.000 2.662 105 F HA 0.810 5.336 4.527 -0.001 0.000 0.312 105 F C -1.105 174.723 175.800 0.046 0.000 1.113 105 F CA -1.263 56.740 58.000 0.005 0.000 0.951 105 F CB 1.128 40.090 39.000 -0.064 0.000 1.344 105 F HN 0.331 nan 8.300 nan 0.000 0.462 106 c N 2.152 120.775 118.600 0.039 0.000 2.707 106 c HA 0.781 5.350 4.570 -0.001 0.000 0.313 106 c C -0.505 173.669 174.090 0.139 0.000 1.209 106 c CA -0.803 55.486 56.329 -0.068 0.000 1.635 106 c CB 1.790 44.295 42.510 -0.009 0.000 2.206 106 c HN 0.887 nan 8.230 nan 0.000 0.485 107 M N 2.273 121.916 119.600 0.072 0.000 2.243 107 M HA 0.410 4.890 4.480 -0.001 0.000 0.324 107 M C -0.427 175.905 176.300 0.054 0.000 1.031 107 M CA 0.077 55.449 55.300 0.121 0.000 0.949 107 M CB 1.534 34.214 32.600 0.134 0.000 1.615 107 M HN 0.766 nan 8.290 nan 0.000 0.430 108 E N 2.852 123.088 120.200 0.059 0.000 2.212 108 E HA 0.332 4.682 4.350 -0.001 0.000 0.268 108 E C -1.205 175.414 176.600 0.032 0.000 0.902 108 E CA -0.673 55.748 56.400 0.034 0.000 0.779 108 E CB 1.402 31.120 29.700 0.031 0.000 1.172 108 E HN 0.583 nan 8.360 nan 0.000 0.409 109 N N 2.478 121.190 118.700 0.021 0.000 2.609 109 N HA 0.036 4.775 4.740 -0.001 0.000 0.234 109 N C 0.480 175.999 175.510 0.015 0.000 1.001 109 N CA 0.027 53.088 53.050 0.019 0.000 0.926 109 N CB 1.697 40.194 38.487 0.017 0.000 1.130 109 N HN 0.536 nan 8.380 nan 0.000 0.510 110 S N 1.482 117.191 115.700 0.016 0.000 2.395 110 S HA -0.072 4.398 4.470 -0.001 0.000 0.225 110 S C 1.959 176.565 174.600 0.010 0.000 1.027 110 S CA 0.797 59.004 58.200 0.012 0.000 0.965 110 S CB -0.006 63.201 63.200 0.011 0.000 0.812 110 S HN 0.440 nan 8.310 nan 0.000 0.482 111 A N 1.613 124.440 122.820 0.012 0.000 2.032 111 A HA -0.036 4.283 4.320 -0.001 0.000 0.221 111 A C 1.349 178.939 177.584 0.010 0.000 1.165 111 A CA 1.026 53.069 52.037 0.011 0.000 0.645 111 A CB -0.550 18.457 19.000 0.012 0.000 0.807 111 A HN 0.707 nan 8.150 nan 0.000 0.453 112 E N -0.430 119.777 120.200 0.011 0.000 2.369 112 E HA 0.142 4.491 4.350 -0.001 0.000 0.255 112 E C -1.190 175.415 176.600 0.009 0.000 1.172 112 E CA -1.385 55.021 56.400 0.010 0.000 0.932 112 E CB 0.215 29.922 29.700 0.011 0.000 1.040 112 E HN 0.184 nan 8.360 nan 0.000 0.454 113 P HA -0.193 nan 4.420 nan 0.000 0.201 113 P C 0.848 178.152 177.300 0.007 0.000 1.046 113 P CA 1.280 64.385 63.100 0.008 0.000 0.942 113 P CB 0.213 31.919 31.700 0.010 0.000 0.733 114 E N -0.718 119.487 120.200 0.008 0.000 2.033 114 E HA 0.052 4.401 4.350 -0.001 0.000 0.197 114 E C 0.977 177.578 176.600 0.002 0.000 0.955 114 E CA 0.841 57.245 56.400 0.006 0.000 0.855 114 E CB -0.125 29.581 29.700 0.009 0.000 0.841 114 E HN 0.271 nan 8.360 nan 0.000 0.476 115 Q N 0.621 120.420 119.800 -0.001 0.000 3.258 115 Q HA 0.133 4.472 4.340 -0.001 0.000 0.214 115 Q C -1.401 174.592 176.000 -0.012 0.000 0.873 115 Q CA -0.049 55.749 55.803 -0.008 0.000 0.752 115 Q CB 1.522 30.252 28.738 -0.014 0.000 1.396 115 Q HN 0.042 nan 8.270 nan 0.000 0.463 116 S N 3.468 119.166 115.700 -0.005 0.000 2.400 116 S HA 0.495 4.964 4.470 -0.001 0.000 0.295 116 S C -0.692 173.902 174.600 -0.009 0.000 1.113 116 S CA -0.407 57.790 58.200 -0.005 0.000 1.064 116 S CB 0.084 63.287 63.200 0.005 0.000 0.990 116 S HN 0.451 nan 8.310 nan 0.000 0.502 117 L N 4.693 125.901 121.223 -0.024 0.000 2.381 117 L HA 0.892 5.231 4.340 -0.001 0.000 0.268 117 L C -0.555 176.292 176.870 -0.040 0.000 0.997 117 L CA -0.403 54.419 54.840 -0.029 0.000 0.818 117 L CB 1.741 43.773 42.059 -0.044 0.000 1.310 117 L HN 0.773 nan 8.230 nan 0.000 0.416 118 A N 3.381 126.175 122.820 -0.042 0.000 2.374 118 A HA 0.786 5.105 4.320 -0.001 0.000 0.305 118 A C -1.116 176.401 177.584 -0.113 0.000 1.053 118 A CA -0.453 51.550 52.037 -0.058 0.000 0.726 118 A CB 1.059 20.032 19.000 -0.045 0.000 1.229 118 A HN 0.721 nan 8.150 nan 0.000 0.431 119 c N 0.933 119.477 118.600 -0.092 0.000 2.667 119 c HA 0.857 5.426 4.570 -0.001 0.000 0.323 119 c C -0.144 173.895 174.090 -0.085 0.000 1.214 119 c CA -0.559 55.688 56.329 -0.135 0.000 1.721 119 c CB 1.586 44.104 42.510 0.013 0.000 2.275 119 c HN 0.922 nan 8.230 nan 0.000 0.491 120 Q N -0.120 119.457 119.800 -0.372 0.000 2.456 120 Q HA 0.492 4.832 4.340 -0.001 0.000 0.283 120 Q C -1.362 174.330 176.000 -0.514 0.000 1.084 120 Q CA -0.429 55.117 55.803 -0.428 0.000 0.801 120 Q CB 2.397 30.864 28.738 -0.453 0.000 1.434 120 Q HN 0.831 nan 8.270 nan 0.000 0.419 121 C N 3.335 122.150 119.300 -0.809 0.000 2.271 121 C HA 0.607 5.067 4.460 -0.001 0.000 0.323 121 C C -0.610 174.289 174.990 -0.152 0.000 1.245 121 C CA -0.363 58.294 59.018 -0.603 0.000 1.548 121 C CB -1.062 26.078 27.740 -1.000 0.000 2.214 121 C HN 0.652 nan 8.230 nan 0.000 0.477 122 L N 6.806 128.041 121.223 0.021 0.000 2.334 122 L HA 0.811 5.150 4.340 -0.001 0.000 0.275 122 L C 0.052 177.160 176.870 0.397 0.000 1.036 122 L CA -0.511 54.440 54.840 0.185 0.000 0.807 122 L CB 1.619 43.695 42.059 0.028 0.000 1.231 122 L HN 0.598 nan 8.230 nan 0.000 0.438 123 V N -0.640 119.594 119.914 0.532 0.000 2.962 123 V HA 0.534 4.653 4.120 -0.001 0.000 0.313 123 V C 0.637 177.010 176.094 0.466 0.000 1.099 123 V CA -0.970 61.638 62.300 0.514 0.000 0.971 123 V CB 2.183 34.182 31.823 0.294 0.000 1.028 123 V HN 0.663 nan 8.190 nan 0.000 0.430 124 R N 1.162 121.751 120.500 0.149 0.000 2.090 124 R HA 0.099 4.438 4.340 -0.001 0.000 0.228 124 R C 0.914 177.268 176.300 0.089 0.000 1.110 124 R CA 1.600 57.585 56.100 -0.193 0.000 0.973 124 R CB -0.178 29.932 30.300 -0.318 0.000 0.869 124 R HN 1.020 nan 8.270 nan 0.000 0.440 125 T N -2.161 112.456 114.554 0.104 0.000 2.900 125 T HA 0.354 4.704 4.350 -0.001 0.000 0.303 125 T C -2.545 172.127 174.700 -0.047 0.000 1.142 125 T CA -1.726 60.396 62.100 0.037 0.000 1.007 125 T CB 2.945 71.811 68.868 -0.004 0.000 1.156 125 T HN -0.134 nan 8.240 nan 0.000 0.490 126 P HA 0.126 nan 4.420 nan 0.000 0.263 126 P C 0.325 177.575 177.300 -0.083 0.000 1.386 126 P CA -0.137 62.853 63.100 -0.184 0.000 0.797 126 P CB -0.190 31.316 31.700 -0.323 0.000 1.381 127 E N 1.085 121.260 120.200 -0.041 0.000 2.485 127 E HA -0.048 4.301 4.350 -0.001 0.000 0.266 127 E C 0.488 177.085 176.600 -0.005 0.000 1.090 127 E CA 0.006 56.397 56.400 -0.015 0.000 0.987 127 E CB 0.772 30.476 29.700 0.007 0.000 0.974 127 E HN 0.020 nan 8.360 nan 0.000 0.455 128 V N 0.712 120.625 119.914 -0.002 0.000 3.164 128 V HA 0.223 4.343 4.120 -0.001 0.000 0.388 128 V C -0.365 175.734 176.094 0.009 0.000 1.279 128 V CA 0.091 62.392 62.300 0.002 0.000 1.426 128 V CB -0.451 31.371 31.823 -0.002 0.000 1.330 128 V HN 0.537 nan 8.190 nan 0.000 0.511 129 D N 0.435 120.845 120.400 0.017 0.000 2.269 129 D HA 0.414 5.054 4.640 -0.001 0.000 0.244 129 D C 0.198 176.508 176.300 0.017 0.000 0.992 129 D CA -0.306 53.705 54.000 0.018 0.000 0.894 129 D CB 2.189 43.004 40.800 0.025 0.000 1.248 129 D HN 0.348 nan 8.370 nan 0.000 0.468 130 D N 1.738 122.142 120.400 0.008 0.000 2.559 130 D HA 0.017 4.656 4.640 -0.001 0.000 0.234 130 D C 0.908 177.198 176.300 -0.017 0.000 1.226 130 D CA -0.224 53.778 54.000 0.003 0.000 0.830 130 D CB 0.009 40.812 40.800 0.004 0.000 1.028 130 D HN 0.664 nan 8.370 nan 0.000 0.492 131 E N 0.943 121.128 120.200 -0.025 0.000 2.051 131 E HA -0.235 4.115 4.350 -0.001 0.000 0.192 131 E C 1.887 178.384 176.600 -0.172 0.000 0.991 131 E CA 1.385 57.742 56.400 -0.071 0.000 0.799 131 E CB -0.039 29.635 29.700 -0.043 0.000 0.748 131 E HN 0.251 nan 8.360 nan 0.000 0.449 132 A N 1.193 123.921 122.820 -0.153 0.000 1.883 132 A HA -0.180 4.140 4.320 -0.001 0.000 0.217 132 A C 2.270 179.794 177.584 -0.099 0.000 1.186 132 A CA 1.505 53.411 52.037 -0.219 0.000 0.624 132 A CB -0.795 18.211 19.000 0.010 0.000 0.822 132 A HN 0.360 nan 8.150 nan 0.000 0.444 133 L N -0.754 120.458 121.223 -0.019 0.000 2.131 133 L HA -0.159 4.181 4.340 -0.001 0.000 0.210 133 L C 2.656 179.565 176.870 0.064 0.000 1.092 133 L CA 1.164 56.039 54.840 0.057 0.000 0.759 133 L CB -0.449 41.641 42.059 0.051 0.000 0.903 133 L HN 0.383 nan 8.230 nan 0.000 0.435 134 E N 0.181 120.379 120.200 -0.004 0.000 2.072 134 E HA -0.151 4.199 4.350 -0.001 0.000 0.190 134 E C 2.161 178.743 176.600 -0.030 0.000 0.982 134 E CA 0.812 57.202 56.400 -0.016 0.000 0.803 134 E CB 0.011 29.690 29.700 -0.035 0.000 0.755 134 E HN 0.386 nan 8.360 nan 0.000 0.453 135 K N 0.460 120.809 120.400 -0.086 0.000 2.097 135 K HA -0.120 4.200 4.320 -0.001 0.000 0.206 135 K C 2.075 178.688 176.600 0.021 0.000 1.049 135 K CA 0.575 56.806 56.287 -0.093 0.000 0.933 135 K CB -0.603 31.731 32.500 -0.277 0.000 0.717 135 K HN 0.119 nan 8.250 nan 0.000 0.442 136 F N 2.904 122.793 119.950 -0.101 0.000 2.134 136 F HA -0.180 4.345 4.527 -0.002 0.000 0.299 136 F C 1.744 177.515 175.800 -0.050 0.000 1.097 136 F CA 1.442 59.409 58.000 -0.055 0.000 1.264 136 F CB -0.390 38.586 39.000 -0.039 0.000 1.001 136 F HN 0.020 nan 8.300 nan 0.000 0.479 137 D N 0.204 120.583 120.400 -0.037 0.000 2.116 137 D HA -0.239 4.401 4.640 -0.001 0.000 0.193 137 D C 2.282 178.503 176.300 -0.132 0.000 0.998 137 D CA 1.728 55.650 54.000 -0.130 0.000 0.836 137 D CB -0.244 40.532 40.800 -0.039 0.000 0.951 137 D HN 0.319 nan 8.370 nan 0.000 0.449 138 K N -0.155 120.199 120.400 -0.077 0.000 2.097 138 K HA -0.040 4.280 4.320 -0.001 0.000 0.205 138 K C 1.941 178.498 176.600 -0.072 0.000 1.050 138 K CA 1.168 57.417 56.287 -0.063 0.000 0.938 138 K CB -0.080 32.398 32.500 -0.038 0.000 0.718 138 K HN 0.081 nan 8.250 nan 0.000 0.442 139 A N 1.145 123.922 122.820 -0.072 0.000 1.969 139 A HA -0.037 4.283 4.320 -0.001 0.000 0.218 139 A C 1.868 179.374 177.584 -0.131 0.000 1.169 139 A CA 0.953 52.951 52.037 -0.066 0.000 0.635 139 A CB -0.353 18.642 19.000 -0.008 0.000 0.810 139 A HN 0.334 nan 8.150 nan 0.000 0.445 140 L N -0.011 121.072 121.223 -0.234 0.000 2.591 140 L HA -0.022 4.318 4.340 -0.001 0.000 0.228 140 L C 2.302 179.062 176.870 -0.183 0.000 1.133 140 L CA 0.750 55.429 54.840 -0.268 0.000 0.880 140 L CB -0.288 41.496 42.059 -0.457 0.000 1.033 140 L HN 0.568 nan 8.230 nan 0.000 0.450 141 K N 1.064 121.383 120.400 -0.135 0.000 2.211 141 K HA -0.079 4.241 4.320 -0.001 0.000 0.203 141 K C 1.687 178.240 176.600 -0.079 0.000 1.050 141 K CA 1.367 57.596 56.287 -0.096 0.000 0.945 141 K CB -0.068 32.389 32.500 -0.072 0.000 0.732 141 K HN 0.189 nan 8.250 nan 0.000 0.451 142 A N 1.399 124.174 122.820 -0.076 0.000 2.251 142 A HA 0.256 4.575 4.320 -0.001 0.000 0.209 142 A C 0.768 178.311 177.584 -0.069 0.000 1.187 142 A CA -0.119 51.882 52.037 -0.060 0.000 0.823 142 A CB -0.110 18.862 19.000 -0.047 0.000 0.846 142 A HN 0.213 nan 8.150 nan 0.000 0.486 143 L N -0.015 121.151 121.223 -0.095 0.000 2.322 143 L HA 0.421 4.760 4.340 -0.001 0.000 0.269 143 L C -2.365 174.425 176.870 -0.132 0.000 1.012 143 L CA -2.270 52.506 54.840 -0.107 0.000 0.815 143 L CB 1.760 43.746 42.059 -0.122 0.000 1.295 143 L HN -0.048 nan 8.230 nan 0.000 0.438 144 P HA 0.228 nan 4.420 nan 0.000 0.241 144 P C -0.993 176.041 177.300 -0.442 0.000 1.780 144 P CA -0.325 62.635 63.100 -0.233 0.000 1.111 144 P CB 0.511 32.116 31.700 -0.158 0.000 1.852 145 M N 3.120 122.512 119.600 -0.347 0.000 2.120 145 M HA 0.165 4.644 4.480 -0.001 0.000 0.354 145 M C 0.958 177.069 176.300 -0.315 0.000 1.287 145 M CA -0.110 54.997 55.300 -0.322 0.000 1.103 145 M CB 0.342 32.821 32.600 -0.201 0.000 1.623 145 M HN 0.299 nan 8.290 nan 0.000 0.471 146 H N 2.671 121.720 119.070 -0.035 0.000 2.652 146 H HA 0.461 5.016 4.556 -0.002 0.000 0.274 146 H C -0.159 175.154 175.328 -0.025 0.000 1.021 146 H CA 0.127 56.158 56.048 -0.028 0.000 1.187 146 H CB 1.094 30.843 29.762 -0.022 0.000 1.505 146 H HN 0.574 nan 8.280 nan 0.000 0.530 147 I N 0.831 121.432 120.570 0.052 0.000 2.722 147 I HA 0.445 4.614 4.170 -0.001 0.000 0.292 147 I C -1.487 174.635 176.117 0.009 0.000 1.267 147 I CA -1.045 60.275 61.300 0.033 0.000 1.036 147 I CB 2.192 40.213 38.000 0.035 0.000 1.281 147 I HN -0.120 nan 8.210 nan 0.000 0.423 148 R N 6.617 127.119 120.500 0.003 0.000 2.533 148 R HA 0.734 5.074 4.340 -0.001 0.000 0.288 148 R C -2.600 173.688 176.300 -0.019 0.000 1.039 148 R CA -0.465 55.639 56.100 0.008 0.000 0.909 148 R CB 1.532 31.828 30.300 -0.007 0.000 1.195 148 R HN 0.561 nan 8.270 nan 0.000 0.438 149 L N 1.863 123.066 121.223 -0.033 0.000 2.381 149 L HA 0.698 5.038 4.340 -0.001 0.000 0.268 149 L C -0.780 175.917 176.870 -0.289 0.000 0.997 149 L CA -0.256 54.469 54.840 -0.192 0.000 0.818 149 L CB 2.225 44.142 42.059 -0.237 0.000 1.310 149 L HN 0.806 nan 8.230 nan 0.000 0.416 150 S N 2.178 117.601 115.700 -0.463 0.000 2.571 150 S HA 0.771 5.240 4.470 -0.001 0.000 0.284 150 S C -1.128 173.133 174.600 -0.565 0.000 1.128 150 S CA -0.427 57.552 58.200 -0.368 0.000 0.970 150 S CB 0.497 63.616 63.200 -0.134 0.000 1.039 150 S HN 0.207 nan 8.310 nan 0.000 0.485 151 F N 3.423 123.397 119.950 0.040 0.000 2.399 151 F HA 0.563 5.090 4.527 -0.000 0.000 0.328 151 F C 1.196 177.004 175.800 0.013 0.000 1.084 151 F CA -0.625 57.396 58.000 0.034 0.000 1.053 151 F CB 1.264 40.299 39.000 0.059 0.000 1.209 151 F HN 0.557 nan 8.300 nan 0.000 0.502 152 N N 0.000 118.827 118.700 0.212 0.000 1.763 152 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 152 N CA 0.000 53.110 53.050 0.101 0.000 0.885 152 N CB 0.000 38.521 38.487 0.057 0.000 1.341 152 N HN 0.000 nan 8.380 nan 0.000 0.667