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 1g27_1_A DATA FIRST_RESID 1 DATA SEQUENCE SVLQVLHIPD ERLRKVAKPV EEVNAEIQRI VDDMFETMYA EEGIGLAATQ DATA SEQUENCE VDIHQRIIVI DVSENRDERL VLINPELLEK SGETGIEEGC LSIPEQRALV DATA SEQUENCE PRAEKVKIRA LDRDGKPFEL EADGLLAICI QHEMDHLVGK LFMDYLSPLK DATA SEQUENCE QQRIRQKVEK LDRL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.619 174.600 0.032 0.000 1.055 1 S CA 0.000 58.218 58.200 0.030 0.000 1.107 1 S CB 0.000 63.212 63.200 0.019 0.000 0.593 2 V N 2.843 122.774 119.914 0.029 0.000 2.432 2 V HA 0.425 4.546 4.120 0.001 0.000 0.275 2 V C -0.112 175.990 176.094 0.013 0.000 1.043 2 V CA -0.405 61.911 62.300 0.027 0.000 0.925 2 V CB 0.622 32.464 31.823 0.032 0.000 0.985 2 V HN 0.672 nan 8.190 nan 0.000 0.466 3 L N 3.786 125.011 121.223 0.003 0.000 2.375 3 L HA 0.528 4.868 4.340 0.001 0.000 0.268 3 L C 0.240 177.105 176.870 -0.009 0.000 1.058 3 L CA -0.591 54.244 54.840 -0.008 0.000 0.803 3 L CB 1.103 43.149 42.059 -0.023 0.000 1.212 3 L HN 0.616 nan 8.230 nan 0.000 0.451 4 Q N 0.949 120.740 119.800 -0.014 0.000 2.332 4 Q HA 0.290 4.630 4.340 0.001 0.000 0.263 4 Q C -1.222 174.769 176.000 -0.015 0.000 0.979 4 Q CA -0.378 55.414 55.803 -0.018 0.000 0.885 4 Q CB 1.353 30.073 28.738 -0.028 0.000 1.218 4 Q HN 0.434 nan 8.270 nan 0.000 0.405 5 V N 6.256 126.174 119.914 0.006 0.000 2.370 5 V HA 0.240 4.360 4.120 0.001 0.000 0.279 5 V C 0.193 176.338 176.094 0.084 0.000 1.029 5 V CA -0.591 61.736 62.300 0.046 0.000 0.870 5 V CB 0.929 32.809 31.823 0.095 0.000 0.984 5 V HN 0.771 nan 8.190 nan 0.000 0.451 6 L N 5.353 126.622 121.223 0.077 0.000 2.473 6 L HA 0.408 4.748 4.340 0.001 0.000 0.268 6 L C 0.240 177.307 176.870 0.328 0.000 1.215 6 L CA -0.078 54.822 54.840 0.100 0.000 0.823 6 L CB 0.081 42.179 42.059 0.065 0.000 1.099 6 L HN 0.636 nan 8.230 nan 0.000 0.483 7 H N 0.781 119.860 119.070 0.015 0.000 2.797 7 H HA 0.441 4.998 4.556 0.001 0.000 0.372 7 H C -0.358 174.981 175.328 0.017 0.000 1.168 7 H CA -1.193 54.868 56.048 0.022 0.000 1.163 7 H CB 2.417 32.192 29.762 0.021 0.000 1.778 7 H HN 0.516 nan 8.280 nan 0.000 0.551 8 I N 0.569 121.217 120.570 0.129 0.000 2.813 8 I HA 0.112 4.282 4.170 0.001 0.000 0.287 8 I C -2.019 174.142 176.117 0.073 0.000 1.196 8 I CA -1.486 59.852 61.300 0.062 0.000 1.421 8 I CB 0.391 38.393 38.000 0.003 0.000 1.365 8 I HN 0.434 nan 8.210 nan 0.000 0.591 9 P HA 0.110 nan 4.420 nan 0.000 0.257 9 P C -0.483 176.830 177.300 0.022 0.000 1.737 9 P CA -0.127 62.986 63.100 0.020 0.000 1.130 9 P CB -0.054 31.650 31.700 0.006 0.000 1.572 10 D N 1.689 122.112 120.400 0.039 0.000 2.520 10 D HA -0.075 4.566 4.640 0.001 0.000 0.243 10 D C 0.638 176.956 176.300 0.029 0.000 1.160 10 D CA 0.505 54.525 54.000 0.033 0.000 0.877 10 D CB 1.006 41.833 40.800 0.046 0.000 1.150 10 D HN 0.071 nan 8.370 nan 0.000 0.494 11 E N 3.206 123.414 120.200 0.014 0.000 2.409 11 E HA -0.098 4.252 4.350 0.001 0.000 0.198 11 E C 1.654 178.258 176.600 0.007 0.000 1.024 11 E CA 0.471 56.873 56.400 0.003 0.000 0.861 11 E CB -0.008 29.686 29.700 -0.011 0.000 0.788 11 E HN 0.423 nan 8.360 nan 0.000 0.521 12 R N 0.130 120.648 120.500 0.030 0.000 2.237 12 R HA 0.054 4.394 4.340 0.001 0.000 0.219 12 R C 1.637 178.017 176.300 0.134 0.000 1.080 12 R CA 0.543 56.677 56.100 0.057 0.000 0.995 12 R CB -0.166 30.199 30.300 0.109 0.000 0.875 12 R HN 0.241 nan 8.270 nan 0.000 0.462 13 L N 0.437 121.720 121.223 0.100 0.000 2.395 13 L HA -0.058 4.283 4.340 0.001 0.000 0.218 13 L C 1.621 178.549 176.870 0.095 0.000 1.130 13 L CA 0.798 55.708 54.840 0.115 0.000 0.826 13 L CB 0.009 42.123 42.059 0.093 0.000 0.941 13 L HN 0.093 nan 8.230 nan 0.000 0.451 14 R N 0.054 120.581 120.500 0.046 0.000 2.334 14 R HA 0.141 4.482 4.340 0.001 0.000 0.220 14 R C 0.075 176.375 176.300 0.000 0.000 0.917 14 R CA -0.018 56.091 56.100 0.016 0.000 1.073 14 R CB -0.127 30.166 30.300 -0.012 0.000 1.056 14 R HN 0.275 nan 8.270 nan 0.000 0.506 15 K N 1.504 121.901 120.400 -0.004 0.000 2.237 15 K HA 0.233 4.554 4.320 0.001 0.000 0.270 15 K C -0.142 176.472 176.600 0.024 0.000 1.015 15 K CA -0.303 55.941 56.287 -0.072 0.000 0.949 15 K CB 1.846 34.131 32.500 -0.359 0.000 0.976 15 K HN -0.218 nan 8.250 nan 0.000 0.472 16 V N 2.602 122.513 119.914 -0.005 0.000 2.364 16 V HA 0.182 4.302 4.120 0.001 0.000 0.272 16 V C 0.346 176.474 176.094 0.056 0.000 1.036 16 V CA -0.724 61.594 62.300 0.030 0.000 0.880 16 V CB 0.901 32.727 31.823 0.005 0.000 0.991 16 V HN 0.879 nan 8.190 nan 0.000 0.460 17 A N 6.146 129.024 122.820 0.097 0.000 2.425 17 A HA 0.466 4.786 4.320 0.001 0.000 0.242 17 A C 0.348 177.969 177.584 0.062 0.000 1.077 17 A CA -0.213 51.889 52.037 0.108 0.000 0.781 17 A CB 0.271 19.325 19.000 0.090 0.000 1.020 17 A HN 0.848 nan 8.150 nan 0.000 0.494 18 K N 1.328 121.763 120.400 0.059 0.000 2.106 18 K HA 0.501 4.821 4.320 0.001 0.000 0.246 18 K C -2.769 173.848 176.600 0.027 0.000 0.987 18 K CA -1.721 54.587 56.287 0.035 0.000 0.904 18 K CB 0.426 32.946 32.500 0.032 0.000 1.071 18 K HN 0.362 nan 8.250 nan 0.000 0.453 19 P HA 0.076 nan 4.420 nan 0.000 0.279 19 P C -0.719 176.589 177.300 0.013 0.000 1.239 19 P CA -0.482 62.626 63.100 0.013 0.000 0.789 19 P CB 0.699 32.404 31.700 0.008 0.000 0.933 20 V N 4.425 124.346 119.914 0.012 0.000 2.529 20 V HA -0.040 4.081 4.120 0.001 0.000 0.292 20 V C 1.820 177.921 176.094 0.013 0.000 1.028 20 V CA 0.511 62.819 62.300 0.013 0.000 1.074 20 V CB 0.319 32.151 31.823 0.014 0.000 0.958 20 V HN 0.688 nan 8.190 nan 0.000 0.481 21 E N 4.043 124.251 120.200 0.013 0.000 2.230 21 E HA -0.050 4.300 4.350 0.001 0.000 0.192 21 E C 0.557 177.164 176.600 0.013 0.000 0.987 21 E CA 0.582 56.989 56.400 0.012 0.000 0.841 21 E CB 0.461 30.168 29.700 0.011 0.000 0.783 21 E HN 0.822 nan 8.360 nan 0.000 0.481 22 E N -0.161 120.048 120.200 0.015 0.000 2.388 22 E HA 0.267 4.617 4.350 0.001 0.000 0.289 22 E C -1.640 174.972 176.600 0.020 0.000 0.944 22 E CA -0.496 55.914 56.400 0.017 0.000 0.792 22 E CB 1.995 31.704 29.700 0.015 0.000 1.239 22 E HN -0.107 nan 8.360 nan 0.000 0.412 23 V N 6.139 126.067 119.914 0.025 0.000 2.370 23 V HA 0.201 4.322 4.120 0.001 0.000 0.257 23 V C 0.252 176.363 176.094 0.027 0.000 1.064 23 V CA 0.209 62.527 62.300 0.030 0.000 0.975 23 V CB -0.664 31.183 31.823 0.040 0.000 1.067 23 V HN 0.625 nan 8.190 nan 0.000 0.485 24 N N 3.759 122.474 118.700 0.025 0.000 2.966 24 N HA 0.622 5.363 4.740 0.001 0.000 0.314 24 N C 1.139 176.663 175.510 0.023 0.000 1.397 24 N CA -0.385 52.679 53.050 0.022 0.000 0.776 24 N CB 1.952 40.450 38.487 0.018 0.000 1.576 24 N HN 0.270 nan 8.380 nan 0.000 0.592 25 A N 0.110 122.942 122.820 0.021 0.000 1.917 25 A HA -0.275 4.046 4.320 0.001 0.000 0.219 25 A C 1.982 179.579 177.584 0.021 0.000 1.182 25 A CA 2.007 54.056 52.037 0.021 0.000 0.633 25 A CB -1.102 17.909 19.000 0.018 0.000 0.819 25 A HN 0.899 nan 8.150 nan 0.000 0.448 26 E N -0.433 119.778 120.200 0.018 0.000 2.085 26 E HA -0.192 4.159 4.350 0.001 0.000 0.194 26 E C 1.770 178.380 176.600 0.016 0.000 0.994 26 E CA 1.413 57.822 56.400 0.015 0.000 0.801 26 E CB -0.146 29.562 29.700 0.012 0.000 0.743 26 E HN 0.490 nan 8.360 nan 0.000 0.453 27 I N 1.506 122.087 120.570 0.018 0.000 2.252 27 I HA -0.239 3.932 4.170 0.001 0.000 0.245 27 I C 2.397 178.530 176.117 0.027 0.000 1.102 27 I CA 1.347 62.659 61.300 0.019 0.000 1.385 27 I CB -1.352 36.661 38.000 0.023 0.000 1.064 27 I HN 0.254 nan 8.210 nan 0.000 0.414 28 Q N -0.039 119.782 119.800 0.035 0.000 2.224 28 Q HA -0.184 4.157 4.340 0.001 0.000 0.203 28 Q C 2.284 178.315 176.000 0.052 0.000 0.970 28 Q CA 1.012 56.844 55.803 0.049 0.000 0.865 28 Q CB -0.230 28.536 28.738 0.047 0.000 0.922 28 Q HN 0.458 nan 8.270 nan 0.000 0.445 29 R N 1.152 121.675 120.500 0.038 0.000 2.073 29 R HA -0.082 4.258 4.340 0.001 0.000 0.229 29 R C 2.119 178.438 176.300 0.033 0.000 1.120 29 R CA 0.920 57.042 56.100 0.037 0.000 0.967 29 R CB -0.107 30.208 30.300 0.025 0.000 0.862 29 R HN 0.205 nan 8.270 nan 0.000 0.436 30 I N 0.588 121.169 120.570 0.018 0.000 2.163 30 I HA -0.292 3.878 4.170 0.001 0.000 0.243 30 I C 2.304 178.418 176.117 -0.006 0.000 1.085 30 I CA 1.250 62.549 61.300 -0.002 0.000 1.347 30 I CB -0.360 37.632 38.000 -0.014 0.000 1.044 30 I HN 0.066 nan 8.210 nan 0.000 0.408 31 V N 0.993 120.916 119.914 0.015 0.000 2.332 31 V HA -0.311 3.809 4.120 0.001 0.000 0.248 31 V C 2.125 178.283 176.094 0.107 0.000 1.055 31 V CA 2.129 64.442 62.300 0.022 0.000 1.038 31 V CB -0.673 31.203 31.823 0.088 0.000 0.651 31 V HN 0.415 nan 8.190 nan 0.000 0.450 32 D N -0.155 120.332 120.400 0.146 0.000 2.117 32 D HA -0.148 4.493 4.640 0.001 0.000 0.197 32 D C 1.904 178.298 176.300 0.155 0.000 0.987 32 D CA 1.354 55.471 54.000 0.194 0.000 0.829 32 D CB -0.353 40.521 40.800 0.123 0.000 0.961 32 D HN 0.426 nan 8.370 nan 0.000 0.460 33 D N -0.100 120.346 120.400 0.077 0.000 2.178 33 D HA -0.060 4.580 4.640 0.001 0.000 0.202 33 D C 2.144 178.458 176.300 0.023 0.000 0.974 33 D CA 0.518 54.548 54.000 0.049 0.000 0.841 33 D CB -0.189 40.622 40.800 0.018 0.000 0.953 33 D HN 0.250 nan 8.370 nan 0.000 0.478 34 M N -0.695 118.884 119.600 -0.036 0.000 2.175 34 M HA -0.101 4.380 4.480 0.001 0.000 0.264 34 M C 1.726 177.917 176.300 -0.181 0.000 1.063 34 M CA 0.889 56.103 55.300 -0.143 0.000 1.119 34 M CB -0.117 32.338 32.600 -0.240 0.000 1.377 34 M HN -0.063 nan 8.290 nan 0.000 0.415 35 F N 0.665 120.587 119.950 -0.046 0.000 2.146 35 F HA -0.170 4.358 4.527 0.001 0.000 0.298 35 F C 2.480 178.284 175.800 0.006 0.000 1.096 35 F CA 1.568 59.520 58.000 -0.080 0.000 1.275 35 F CB -0.603 38.417 39.000 0.034 0.000 1.008 35 F HN 0.191 nan 8.300 nan 0.000 0.480 36 E N -0.456 119.905 120.200 0.269 0.000 2.077 36 E HA -0.186 4.165 4.350 0.001 0.000 0.193 36 E C 2.037 178.724 176.600 0.145 0.000 0.989 36 E CA 1.919 58.452 56.400 0.222 0.000 0.800 36 E CB -0.059 29.728 29.700 0.146 0.000 0.746 36 E HN 0.284 nan 8.360 nan 0.000 0.452 37 T N 1.091 115.685 114.554 0.067 0.000 2.708 37 T HA -0.207 4.144 4.350 0.001 0.000 0.266 37 T C 1.809 176.514 174.700 0.009 0.000 1.037 37 T CA 1.456 63.572 62.100 0.027 0.000 1.146 37 T CB -0.228 68.632 68.868 -0.014 0.000 0.865 37 T HN 0.244 nan 8.240 nan 0.000 0.435 38 M N -0.077 119.487 119.600 -0.059 0.000 2.086 38 M HA -0.148 4.332 4.480 0.001 0.000 0.261 38 M C 1.934 178.197 176.300 -0.062 0.000 1.067 38 M CA 1.835 57.058 55.300 -0.129 0.000 1.116 38 M CB -0.259 32.169 32.600 -0.288 0.000 1.348 38 M HN 0.234 nan 8.290 nan 0.000 0.407 39 Y N 0.139 120.490 120.300 0.084 0.000 2.242 39 Y HA -0.072 4.479 4.550 0.001 0.000 0.291 39 Y C 2.651 178.577 175.900 0.044 0.000 1.137 39 Y CA 1.274 59.415 58.100 0.068 0.000 1.181 39 Y CB -1.262 37.243 38.460 0.075 0.000 0.989 39 Y HN 0.369 nan 8.280 nan 0.000 0.527 40 A N -0.019 122.917 122.820 0.193 0.000 1.902 40 A HA -0.138 4.183 4.320 0.001 0.000 0.217 40 A C 1.989 179.625 177.584 0.086 0.000 1.181 40 A CA 1.718 53.824 52.037 0.116 0.000 0.623 40 A CB -0.363 18.690 19.000 0.088 0.000 0.818 40 A HN 0.239 nan 8.150 nan 0.000 0.443 41 E N -0.497 119.744 120.200 0.069 0.000 2.482 41 E HA 0.014 4.365 4.350 0.001 0.000 0.196 41 E C -0.134 176.495 176.600 0.048 0.000 1.047 41 E CA 0.469 56.899 56.400 0.050 0.000 0.869 41 E CB -0.271 29.449 29.700 0.032 0.000 0.836 41 E HN 0.700 nan 8.360 nan 0.000 0.520 42 E N -0.844 119.398 120.200 0.069 0.000 2.553 42 E HA -0.155 4.195 4.350 0.001 0.000 0.264 42 E C 0.313 176.934 176.600 0.035 0.000 1.068 42 E CA 0.418 56.860 56.400 0.071 0.000 0.774 42 E CB -1.544 28.190 29.700 0.057 0.000 1.349 42 E HN 0.266 nan 8.360 nan 0.000 0.404 43 G N 0.277 109.080 108.800 0.005 0.000 2.491 43 G HA2 0.595 4.556 3.960 0.001 0.000 0.327 43 G HA3 0.595 4.556 3.960 0.001 0.000 0.327 43 G C 0.801 175.672 174.900 -0.047 0.000 1.189 43 G CA -0.353 44.727 45.100 -0.032 0.000 0.956 43 G HN 0.246 nan 8.290 nan 0.000 0.491 44 I N -2.256 118.276 120.570 -0.062 0.000 4.018 44 I HA 0.524 4.694 4.170 0.001 0.000 0.337 44 I C 0.633 176.708 176.117 -0.069 0.000 1.327 44 I CA -0.225 61.046 61.300 -0.048 0.000 1.100 44 I CB 0.440 38.417 38.000 -0.038 0.000 1.025 44 I HN 0.515 nan 8.210 nan 0.000 0.396 45 G N 1.355 110.097 108.800 -0.097 0.000 2.646 45 G HA2 0.651 4.611 3.960 0.001 0.000 0.291 45 G HA3 0.651 4.611 3.960 0.001 0.000 0.291 45 G C -2.263 172.575 174.900 -0.103 0.000 1.445 45 G CA -0.548 44.495 45.100 -0.095 0.000 0.814 45 G HN 0.040 nan 8.290 nan 0.000 0.495 46 L N 0.150 121.301 121.223 -0.121 0.000 2.565 46 L HA 0.806 5.147 4.340 0.001 0.000 0.261 46 L C -0.351 176.445 176.870 -0.124 0.000 0.932 46 L CA -0.347 54.413 54.840 -0.132 0.000 0.878 46 L CB 1.960 43.905 42.059 -0.191 0.000 1.333 46 L HN 1.234 nan 8.230 nan 0.000 0.409 47 A N 2.951 125.700 122.820 -0.119 0.000 2.324 47 A HA 0.772 5.092 4.320 0.001 0.000 0.330 47 A C 0.987 178.485 177.584 -0.144 0.000 1.165 47 A CA 0.033 52.016 52.037 -0.090 0.000 0.813 47 A CB 1.409 20.412 19.000 0.005 0.000 1.197 47 A HN 1.263 nan 8.150 nan 0.000 0.484 48 A N 1.816 124.563 122.820 -0.121 0.000 1.958 48 A HA -0.131 4.190 4.320 0.001 0.000 0.221 48 A C 2.075 179.528 177.584 -0.219 0.000 1.178 48 A CA 2.840 54.786 52.037 -0.152 0.000 0.642 48 A CB -1.324 17.602 19.000 -0.124 0.000 0.816 48 A HN 0.872 nan 8.150 nan 0.000 0.453 49 T N 0.091 114.529 114.554 -0.192 0.000 2.685 49 T HA -0.271 4.080 4.350 0.001 0.000 0.268 49 T C 1.912 176.496 174.700 -0.193 0.000 1.034 49 T CA 1.948 63.920 62.100 -0.214 0.000 1.149 49 T CB -0.369 68.502 68.868 0.004 0.000 0.860 49 T HN 0.686 nan 8.240 nan 0.000 0.449 50 Q N 0.405 120.080 119.800 -0.209 0.000 2.364 50 Q HA -0.039 4.301 4.340 0.001 0.000 0.209 50 Q C 1.788 177.722 176.000 -0.110 0.000 0.977 50 Q CA 0.934 56.629 55.803 -0.181 0.000 0.885 50 Q CB -0.112 28.464 28.738 -0.271 0.000 0.941 50 Q HN 0.600 nan 8.270 nan 0.000 0.464 51 V N -3.297 116.534 119.914 -0.138 0.000 2.940 51 V HA 0.226 4.346 4.120 0.001 0.000 0.366 51 V C -0.184 175.834 176.094 -0.125 0.000 1.353 51 V CA -0.059 62.179 62.300 -0.104 0.000 1.232 51 V CB 0.323 32.089 31.823 -0.094 0.000 1.278 51 V HN 0.129 nan 8.190 nan 0.000 0.546 52 D N 0.765 121.064 120.400 -0.170 0.000 2.837 52 D HA -0.212 4.428 4.640 0.001 0.000 0.230 52 D C -0.166 175.941 176.300 -0.322 0.000 1.152 52 D CA 1.034 54.923 54.000 -0.186 0.000 0.736 52 D CB -1.107 39.691 40.800 -0.004 0.000 1.084 52 D HN 0.691 nan 8.370 nan 0.000 0.429 53 I N 1.131 121.424 120.570 -0.461 0.000 2.390 53 I HA 0.137 4.308 4.170 0.001 0.000 0.283 53 I C 0.127 175.963 176.117 -0.469 0.000 1.016 53 I CA -0.744 60.362 61.300 -0.323 0.000 1.151 53 I CB 1.055 38.951 38.000 -0.173 0.000 1.293 53 I HN -0.031 nan 8.210 nan 0.000 0.458 54 H N 5.106 124.171 119.070 -0.008 0.000 2.640 54 H HA 0.326 4.883 4.556 0.001 0.000 0.220 54 H C -0.516 174.811 175.328 -0.002 0.000 1.852 54 H CA -0.002 56.044 56.048 -0.004 0.000 1.275 54 H CB -0.064 29.697 29.762 -0.002 0.000 1.675 54 H HN 0.480 nan 8.280 nan 0.000 0.523 55 Q N 0.650 120.459 119.800 0.015 0.000 2.397 55 Q HA 0.363 4.704 4.340 0.001 0.000 0.275 55 Q C -0.190 175.813 176.000 0.005 0.000 1.090 55 Q CA -1.103 54.711 55.803 0.018 0.000 0.809 55 Q CB 2.483 31.224 28.738 0.005 0.000 1.362 55 Q HN 0.498 nan 8.270 nan 0.000 0.431 56 R N 2.033 122.542 120.500 0.014 0.000 3.152 56 R HA 0.196 4.536 4.340 0.001 0.000 0.209 56 R C -0.425 175.876 176.300 0.001 0.000 1.649 56 R CA 0.512 56.618 56.100 0.011 0.000 1.185 56 R CB -0.898 29.410 30.300 0.013 0.000 1.258 56 R HN 0.365 nan 8.270 nan 0.000 0.656 57 I N 2.624 123.187 120.570 -0.012 0.000 2.582 57 I HA 0.481 4.651 4.170 0.001 0.000 0.292 57 I C -0.268 175.822 176.117 -0.044 0.000 1.066 57 I CA -0.824 60.461 61.300 -0.025 0.000 1.053 57 I CB 2.171 40.147 38.000 -0.040 0.000 1.241 57 I HN 0.243 nan 8.210 nan 0.000 0.421 58 I N 5.685 126.226 120.570 -0.048 0.000 2.722 58 I HA 0.498 4.669 4.170 0.001 0.000 0.295 58 I C -0.994 175.043 176.117 -0.133 0.000 1.161 58 I CA -0.988 60.271 61.300 -0.070 0.000 1.032 58 I CB 2.616 40.612 38.000 -0.007 0.000 1.244 58 I HN 0.296 nan 8.210 nan 0.000 0.421 59 V N 3.918 123.680 119.914 -0.254 0.000 2.735 59 V HA 0.748 4.869 4.120 0.001 0.000 0.310 59 V C -0.768 175.166 176.094 -0.267 0.000 1.061 59 V CA -0.499 61.524 62.300 -0.462 0.000 0.913 59 V CB 2.134 33.182 31.823 -1.291 0.000 1.005 59 V HN 0.606 nan 8.190 nan 0.000 0.428 60 I N 2.503 123.038 120.570 -0.059 0.000 2.802 60 I HA 0.635 4.806 4.170 0.001 0.000 0.298 60 I C -1.698 174.520 176.117 0.168 0.000 1.176 60 I CA -0.211 61.111 61.300 0.038 0.000 1.025 60 I CB 2.565 40.598 38.000 0.055 0.000 1.243 60 I HN 0.809 nan 8.210 nan 0.000 0.424 61 D N 4.110 124.572 120.400 0.103 0.000 2.319 61 D HA 0.204 4.844 4.640 0.001 0.000 0.237 61 D C -0.013 176.338 176.300 0.085 0.000 1.353 61 D CA -0.265 53.816 54.000 0.135 0.000 0.992 61 D CB 1.778 42.712 40.800 0.223 0.000 1.368 61 D HN 0.293 nan 8.370 nan 0.000 0.564 62 V N 1.529 121.481 119.914 0.063 0.000 3.647 62 V HA 0.218 4.338 4.120 0.001 0.000 0.279 62 V C 1.158 177.276 176.094 0.040 0.000 1.314 62 V CA 0.229 62.552 62.300 0.037 0.000 1.125 62 V CB -0.731 31.105 31.823 0.021 0.000 0.907 62 V HN 0.477 nan 8.190 nan 0.000 0.434 63 S N 0.731 116.465 115.700 0.056 0.000 2.566 63 S HA 0.065 4.535 4.470 0.001 0.000 0.280 63 S C 0.927 175.551 174.600 0.040 0.000 1.343 63 S CA 0.565 58.791 58.200 0.044 0.000 1.036 63 S CB 0.858 64.085 63.200 0.045 0.000 0.866 63 S HN 0.607 nan 8.310 nan 0.000 0.526 64 E N 1.676 121.890 120.200 0.023 0.000 2.107 64 E HA -0.074 4.276 4.350 0.001 0.000 0.191 64 E C 0.941 177.551 176.600 0.016 0.000 0.982 64 E CA 0.901 57.311 56.400 0.017 0.000 0.809 64 E CB -0.131 29.574 29.700 0.008 0.000 0.756 64 E HN 0.652 nan 8.360 nan 0.000 0.459 65 N N 0.709 119.416 118.700 0.011 0.000 2.270 65 N HA 0.070 4.811 4.740 0.001 0.000 0.198 65 N C -0.647 174.861 175.510 -0.003 0.000 1.117 65 N CA 0.075 53.124 53.050 -0.002 0.000 0.845 65 N CB 0.451 38.930 38.487 -0.014 0.000 0.980 65 N HN 0.060 nan 8.380 nan 0.000 0.486 66 R N 1.250 121.772 120.500 0.037 0.000 3.264 66 R HA -0.141 4.200 4.340 0.001 0.000 0.251 66 R C -1.024 175.284 176.300 0.013 0.000 0.971 66 R CA 0.939 57.092 56.100 0.087 0.000 0.658 66 R CB -2.196 28.157 30.300 0.090 0.000 1.095 66 R HN 0.375 nan 8.270 nan 0.000 0.443 67 D N -0.797 119.612 120.400 0.015 0.000 2.760 67 D HA 0.113 4.754 4.640 0.001 0.000 0.314 67 D C -0.257 176.037 176.300 -0.010 0.000 1.464 67 D CA -0.306 53.676 54.000 -0.030 0.000 0.797 67 D CB 0.571 41.339 40.800 -0.054 0.000 1.149 67 D HN 0.193 nan 8.370 nan 0.000 0.455 68 E N 1.140 121.361 120.200 0.036 0.000 2.325 68 E HA 0.296 4.647 4.350 0.001 0.000 0.248 68 E C -0.572 176.058 176.600 0.049 0.000 0.912 68 E CA -0.479 55.934 56.400 0.022 0.000 0.782 68 E CB 1.775 31.492 29.700 0.028 0.000 1.264 68 E HN 0.137 nan 8.360 nan 0.000 0.417 69 R N 2.024 122.510 120.500 -0.023 0.000 2.308 69 R HA 0.442 4.783 4.340 0.001 0.000 0.305 69 R C -0.393 175.968 176.300 0.103 0.000 1.053 69 R CA -0.582 55.495 56.100 -0.040 0.000 0.957 69 R CB 0.854 30.878 30.300 -0.461 0.000 1.022 69 R HN 0.188 nan 8.270 nan 0.000 0.461 70 L N 3.248 124.652 121.223 0.302 0.000 2.409 70 L HA 0.430 4.770 4.340 0.001 0.000 0.272 70 L C -1.400 175.641 176.870 0.286 0.000 0.980 70 L CA -0.636 54.334 54.840 0.217 0.000 0.826 70 L CB 2.242 44.388 42.059 0.145 0.000 1.268 70 L HN 0.313 nan 8.230 nan 0.000 0.407 71 V N 6.010 126.063 119.914 0.233 0.000 2.495 71 V HA 0.557 4.677 4.120 0.001 0.000 0.298 71 V C -0.890 175.351 176.094 0.245 0.000 1.031 71 V CA -0.482 61.937 62.300 0.199 0.000 0.871 71 V CB 1.801 33.751 31.823 0.212 0.000 0.988 71 V HN 0.521 nan 8.190 nan 0.000 0.432 72 L N 6.338 127.657 121.223 0.160 0.000 2.388 72 L HA 0.578 4.918 4.340 0.001 0.000 0.267 72 L C -0.469 176.444 176.870 0.072 0.000 0.995 72 L CA 0.200 55.130 54.840 0.150 0.000 0.864 72 L CB 1.338 43.457 42.059 0.100 0.000 1.216 72 L HN 0.469 nan 8.230 nan 0.000 0.430 73 I N 3.856 124.471 120.570 0.075 0.000 2.359 73 I HA 0.359 4.530 4.170 0.001 0.000 0.294 73 I C 0.229 176.347 176.117 0.002 0.000 0.987 73 I CA -0.458 60.864 61.300 0.037 0.000 1.225 73 I CB 0.962 38.993 38.000 0.052 0.000 1.366 73 I HN 0.549 nan 8.210 nan 0.000 0.466 74 N N 3.514 122.213 118.700 -0.003 0.000 2.727 74 N HA -0.128 4.613 4.740 0.001 0.000 0.249 74 N C -2.347 173.138 175.510 -0.041 0.000 1.048 74 N CA 0.280 53.321 53.050 -0.015 0.000 0.714 74 N CB -1.422 37.058 38.487 -0.012 0.000 0.959 74 N HN 0.385 nan 8.380 nan 0.000 0.544 75 P HA 0.134 nan 4.420 nan 0.000 0.269 75 P C -0.269 176.998 177.300 -0.055 0.000 1.209 75 P CA 0.649 63.706 63.100 -0.071 0.000 0.776 75 P CB 0.843 32.519 31.700 -0.041 0.000 0.876 76 E N 0.864 121.020 120.200 -0.073 0.000 2.246 76 E HA 0.335 4.685 4.350 0.001 0.000 0.266 76 E C -0.991 175.582 176.600 -0.045 0.000 0.880 76 E CA -1.080 55.291 56.400 -0.050 0.000 0.762 76 E CB 1.591 31.259 29.700 -0.052 0.000 1.180 76 E HN 0.282 nan 8.360 nan 0.000 0.416 77 L N 5.150 126.358 121.223 -0.025 0.000 2.325 77 L HA 0.183 4.524 4.340 0.001 0.000 0.284 77 L C -0.121 176.739 176.870 -0.017 0.000 1.089 77 L CA 0.568 55.398 54.840 -0.017 0.000 0.836 77 L CB 0.138 42.195 42.059 -0.005 0.000 1.184 77 L HN 0.771 nan 8.230 nan 0.000 0.444 78 L N 3.324 124.535 121.223 -0.019 0.000 2.145 78 L HA 0.260 4.600 4.340 0.001 0.000 0.201 78 L C 0.494 177.360 176.870 -0.008 0.000 1.075 78 L CA 0.536 55.366 54.840 -0.016 0.000 0.773 78 L CB 0.026 42.073 42.059 -0.020 0.000 0.936 78 L HN 0.654 nan 8.230 nan 0.000 0.451 79 E N -0.375 119.822 120.200 -0.005 0.000 2.433 79 E HA 0.454 4.804 4.350 0.001 0.000 0.278 79 E C -1.298 175.302 176.600 0.001 0.000 0.976 79 E CA -0.765 55.634 56.400 -0.001 0.000 0.793 79 E CB 2.724 32.424 29.700 0.000 0.000 1.311 79 E HN -0.009 nan 8.360 nan 0.000 0.460 80 K N -0.580 119.821 120.400 0.002 0.000 2.575 80 K HA 0.739 5.060 4.320 0.001 0.000 0.279 80 K C -1.484 175.118 176.600 0.002 0.000 0.969 80 K CA -0.738 55.551 56.287 0.002 0.000 0.868 80 K CB 2.164 34.666 32.500 0.003 0.000 1.457 80 K HN 0.617 nan 8.250 nan 0.000 0.426 81 S N -0.350 115.350 115.700 0.001 0.000 2.578 81 S HA 0.728 5.198 4.470 0.001 0.000 0.272 81 S C -0.028 174.571 174.600 -0.002 0.000 1.145 81 S CA -0.159 58.041 58.200 -0.000 0.000 0.835 81 S CB 0.775 63.976 63.200 0.001 0.000 1.104 81 S HN 1.945 nan 8.310 nan 0.000 0.458 82 G N 1.015 109.813 108.800 -0.003 0.000 2.829 82 G HA2 0.239 4.200 3.960 0.001 0.000 0.628 82 G HA3 0.239 4.200 3.960 0.001 0.000 0.628 82 G C -1.296 173.598 174.900 -0.009 0.000 1.412 82 G CA 0.053 45.150 45.100 -0.005 0.000 0.864 82 G HN 1.255 nan 8.290 nan 0.000 0.544 83 E N -0.969 119.223 120.200 -0.012 0.000 2.340 83 E HA 0.836 5.187 4.350 0.001 0.000 0.273 83 E C 0.085 176.672 176.600 -0.022 0.000 0.891 83 E CA -0.201 56.188 56.400 -0.019 0.000 0.757 83 E CB 2.372 32.063 29.700 -0.016 0.000 1.231 83 E HN 0.841 nan 8.360 nan 0.000 0.439 84 T N -0.009 114.526 114.554 -0.033 0.000 2.693 84 T HA 0.817 5.168 4.350 0.001 0.000 0.304 84 T C -1.589 173.082 174.700 -0.049 0.000 1.471 84 T CA -0.248 61.831 62.100 -0.034 0.000 0.993 84 T CB 1.473 70.323 68.868 -0.029 0.000 1.554 84 T HN 0.857 nan 8.240 nan 0.000 0.496 85 G N 1.077 109.848 108.800 -0.049 0.000 2.503 85 G HA2 0.560 4.520 3.960 0.001 0.000 0.305 85 G HA3 0.560 4.520 3.960 0.001 0.000 0.305 85 G C -1.374 173.491 174.900 -0.058 0.000 1.575 85 G CA -0.235 44.827 45.100 -0.064 0.000 0.890 85 G HN 1.024 nan 8.290 nan 0.000 0.612 86 I N -2.283 118.244 120.570 -0.071 0.000 3.294 86 I HA 0.715 4.886 4.170 0.001 0.000 0.311 86 I C -0.366 175.695 176.117 -0.094 0.000 1.111 86 I CA -1.384 59.874 61.300 -0.070 0.000 0.976 86 I CB 2.157 40.116 38.000 -0.068 0.000 1.260 86 I HN 0.312 nan 8.210 nan 0.000 0.474 87 E N 2.410 122.554 120.200 -0.094 0.000 1.932 87 E HA 0.204 4.555 4.350 0.001 0.000 0.275 87 E C -0.895 175.593 176.600 -0.187 0.000 1.159 87 E CA -0.072 56.253 56.400 -0.125 0.000 0.905 87 E CB 0.471 30.120 29.700 -0.085 0.000 1.059 87 E HN 0.490 nan 8.360 nan 0.000 0.400 88 E N 1.198 121.222 120.200 -0.292 0.000 2.318 88 E HA 0.492 4.842 4.350 0.001 0.000 0.265 88 E C 0.206 176.479 176.600 -0.544 0.000 1.069 88 E CA -0.583 55.602 56.400 -0.358 0.000 0.893 88 E CB 1.382 30.894 29.700 -0.313 0.000 1.076 88 E HN 0.444 nan 8.360 nan 0.000 0.414 89 G N -0.140 108.451 108.800 -0.349 0.000 2.658 89 G HA2 0.514 4.475 3.960 0.001 0.000 0.292 89 G HA3 0.514 4.475 3.960 0.001 0.000 0.292 89 G C -1.589 173.324 174.900 0.022 0.000 1.320 89 G CA -0.371 44.609 45.100 -0.201 0.000 0.933 89 G HN 0.583 nan 8.290 nan 0.000 0.476 90 C N 0.939 120.389 119.300 0.250 0.000 2.609 90 C HA 0.494 4.955 4.460 0.001 0.000 0.313 90 C C 1.576 176.671 174.990 0.175 0.000 1.175 90 C CA -0.650 58.579 59.018 0.352 0.000 1.434 90 C CB 0.494 28.600 27.740 0.610 0.000 2.005 90 C HN 0.739 nan 8.230 nan 0.000 0.471 91 L N 2.883 124.178 121.223 0.119 0.000 2.275 91 L HA -0.032 4.309 4.340 0.001 0.000 0.215 91 L C 2.101 178.933 176.870 -0.064 0.000 1.119 91 L CA 1.227 56.081 54.840 0.023 0.000 0.790 91 L CB -0.226 41.846 42.059 0.022 0.000 0.919 91 L HN 0.769 nan 8.230 nan 0.000 0.443 92 S N -0.564 115.141 115.700 0.008 0.000 2.548 92 S HA 0.254 4.724 4.470 0.001 0.000 0.215 92 S C 0.993 175.522 174.600 -0.119 0.000 0.976 92 S CA 0.243 58.418 58.200 -0.041 0.000 0.908 92 S CB 0.280 63.536 63.200 0.093 0.000 0.781 92 S HN 0.262 nan 8.310 nan 0.000 0.519 93 I N 2.582 123.119 120.570 -0.054 0.000 2.956 93 I HA 0.227 4.397 4.170 0.001 0.000 0.311 93 I C -2.798 173.313 176.117 -0.011 0.000 1.436 93 I CA -2.232 59.051 61.300 -0.029 0.000 0.872 93 I CB 0.999 39.017 38.000 0.031 0.000 2.099 93 I HN -0.177 nan 8.210 nan 0.000 0.624 94 P HA -0.127 nan 4.420 nan 0.000 0.257 94 P C 0.396 177.701 177.300 0.008 0.000 1.153 94 P CA 1.033 64.083 63.100 -0.083 0.000 0.762 94 P CB 0.351 31.982 31.700 -0.114 0.000 0.743 95 E N -1.108 119.109 120.200 0.028 0.000 3.673 95 E HA -0.228 4.122 4.350 0.001 0.000 0.309 95 E C -0.111 176.528 176.600 0.065 0.000 0.819 95 E CA 0.893 57.318 56.400 0.041 0.000 1.111 95 E CB -0.690 29.029 29.700 0.033 0.000 1.561 95 E HN 0.581 nan 8.360 nan 0.000 0.450 96 Q N 0.412 120.280 119.800 0.113 0.000 2.282 96 Q HA 0.490 4.831 4.340 0.001 0.000 0.260 96 Q C 0.008 176.131 176.000 0.205 0.000 0.964 96 Q CA -0.086 55.822 55.803 0.175 0.000 0.880 96 Q CB 1.649 30.521 28.738 0.224 0.000 1.286 96 Q HN 0.106 nan 8.270 nan 0.000 0.445 97 R N 0.449 121.018 120.500 0.115 0.000 2.744 97 R HA 0.914 5.255 4.340 0.001 0.000 0.279 97 R C -1.200 175.083 176.300 -0.029 0.000 0.977 97 R CA -0.816 55.252 56.100 -0.053 0.000 0.906 97 R CB 2.370 32.630 30.300 -0.068 0.000 1.197 97 R HN 0.705 nan 8.270 nan 0.000 0.463 98 A N 2.172 124.878 122.820 -0.189 0.000 2.594 98 A HA 0.339 4.660 4.320 0.001 0.000 0.296 98 A C -1.586 175.931 177.584 -0.111 0.000 1.061 98 A CA -0.733 51.278 52.037 -0.043 0.000 0.689 98 A CB 1.445 20.566 19.000 0.202 0.000 1.280 98 A HN 0.695 nan 8.150 nan 0.000 0.406 99 L N 2.182 123.379 121.223 -0.043 0.000 2.367 99 L HA 0.666 5.006 4.340 0.001 0.000 0.275 99 L C -1.050 175.799 176.870 -0.035 0.000 1.129 99 L CA -0.277 54.530 54.840 -0.055 0.000 0.839 99 L CB 0.777 42.816 42.059 -0.035 0.000 1.133 99 L HN 0.554 nan 8.230 nan 0.000 0.453 100 V N 6.186 126.047 119.914 -0.087 0.000 2.876 100 V HA 0.491 4.612 4.120 0.001 0.000 0.312 100 V C -2.240 173.736 176.094 -0.198 0.000 1.085 100 V CA -1.671 60.543 62.300 -0.144 0.000 0.945 100 V CB 2.464 34.157 31.823 -0.216 0.000 1.017 100 V HN 0.724 nan 8.190 nan 0.000 0.428 101 P HA 0.425 nan 4.420 nan 0.000 0.276 101 P C -0.954 176.221 177.300 -0.208 0.000 1.235 101 P CA -0.245 62.760 63.100 -0.159 0.000 0.772 101 P CB 0.482 32.125 31.700 -0.095 0.000 0.871 102 R N 1.644 122.068 120.500 -0.128 0.000 2.836 102 R HA 0.728 5.069 4.340 0.001 0.000 0.269 102 R C -0.546 175.722 176.300 -0.054 0.000 1.010 102 R CA -1.153 54.886 56.100 -0.103 0.000 0.930 102 R CB 1.870 32.115 30.300 -0.092 0.000 1.218 102 R HN 0.448 nan 8.270 nan 0.000 0.473 103 A N 0.535 123.334 122.820 -0.035 0.000 2.406 103 A HA 0.065 4.385 4.320 0.001 0.000 0.243 103 A C 1.043 178.616 177.584 -0.018 0.000 1.082 103 A CA 0.056 52.082 52.037 -0.019 0.000 0.786 103 A CB 0.328 19.323 19.000 -0.009 0.000 1.029 103 A HN 0.892 nan 8.150 nan 0.000 0.495 104 E N 0.261 120.453 120.200 -0.013 0.000 2.190 104 E HA 0.020 4.371 4.350 0.001 0.000 0.191 104 E C 0.022 176.619 176.600 -0.005 0.000 0.978 104 E CA 0.722 57.115 56.400 -0.011 0.000 0.839 104 E CB 0.078 29.772 29.700 -0.010 0.000 0.787 104 E HN 0.600 nan 8.360 nan 0.000 0.473 105 K N 0.447 120.846 120.400 -0.002 0.000 2.426 105 K HA 0.395 4.715 4.320 0.001 0.000 0.251 105 K C -1.155 175.448 176.600 0.005 0.000 0.941 105 K CA -0.764 55.525 56.287 0.003 0.000 0.808 105 K CB 2.799 35.302 32.500 0.004 0.000 1.265 105 K HN -0.014 nan 8.250 nan 0.000 0.432 106 V N -1.202 118.717 119.914 0.010 0.000 3.049 106 V HA 0.669 4.790 4.120 0.001 0.000 0.309 106 V C -1.514 174.588 176.094 0.012 0.000 1.148 106 V CA -0.953 61.352 62.300 0.010 0.000 0.990 106 V CB 1.969 33.799 31.823 0.011 0.000 1.039 106 V HN 0.768 nan 8.190 nan 0.000 0.430 107 K N 3.024 123.428 120.400 0.007 0.000 2.471 107 K HA 0.837 5.158 4.320 0.001 0.000 0.252 107 K C -1.149 175.445 176.600 -0.011 0.000 0.938 107 K CA -0.616 55.673 56.287 0.005 0.000 0.796 107 K CB 1.856 34.359 32.500 0.004 0.000 1.161 107 K HN 1.055 nan 8.250 nan 0.000 0.425 108 I N -0.831 119.725 120.570 -0.024 0.000 3.042 108 I HA 0.649 4.819 4.170 0.001 0.000 0.310 108 I C -1.207 174.833 176.117 -0.128 0.000 1.117 108 I CA -1.017 60.245 61.300 -0.063 0.000 1.003 108 I CB 2.197 40.160 38.000 -0.061 0.000 1.228 108 I HN 0.592 nan 8.210 nan 0.000 0.443 109 R N 2.627 123.025 120.500 -0.170 0.000 2.637 109 R HA 0.943 5.284 4.340 0.001 0.000 0.291 109 R C -1.273 174.814 176.300 -0.354 0.000 0.963 109 R CA -0.432 55.514 56.100 -0.258 0.000 0.901 109 R CB 1.900 32.110 30.300 -0.150 0.000 1.160 109 R HN 1.115 nan 8.270 nan 0.000 0.457 110 A N 3.604 126.057 122.820 -0.611 0.000 2.557 110 A HA 0.534 4.854 4.320 0.001 0.000 0.292 110 A C -1.857 175.479 177.584 -0.413 0.000 1.139 110 A CA -0.799 50.935 52.037 -0.506 0.000 0.665 110 A CB 1.209 19.901 19.000 -0.513 0.000 1.285 110 A HN 0.563 nan 8.150 nan 0.000 0.433 111 L N 1.504 122.673 121.223 -0.089 0.000 2.334 111 L HA 0.438 4.779 4.340 0.001 0.000 0.276 111 L C -0.361 176.704 176.870 0.325 0.000 1.014 111 L CA -0.943 53.968 54.840 0.119 0.000 0.815 111 L CB 1.768 43.871 42.059 0.073 0.000 1.268 111 L HN 0.993 nan 8.230 nan 0.000 0.428 112 D N 1.335 121.975 120.400 0.401 0.000 2.478 112 D HA 0.054 4.694 4.640 0.001 0.000 0.269 112 D C 0.897 177.292 176.300 0.157 0.000 1.232 112 D CA -0.604 53.572 54.000 0.292 0.000 1.059 112 D CB 0.582 41.446 40.800 0.107 0.000 1.104 112 D HN 0.404 nan 8.370 nan 0.000 0.566 113 R N -0.912 119.657 120.500 0.115 0.000 2.303 113 R HA -0.107 4.233 4.340 0.001 0.000 0.225 113 R C -0.026 176.317 176.300 0.072 0.000 1.114 113 R CA 1.095 57.253 56.100 0.096 0.000 1.007 113 R CB -0.045 30.314 30.300 0.098 0.000 0.861 113 R HN 0.381 nan 8.270 nan 0.000 0.471 114 D N -0.982 119.458 120.400 0.067 0.000 2.402 114 D HA 0.135 4.776 4.640 0.001 0.000 0.216 114 D C 0.612 176.948 176.300 0.059 0.000 1.128 114 D CA 0.724 54.755 54.000 0.052 0.000 0.833 114 D CB 0.932 41.755 40.800 0.039 0.000 0.971 114 D HN 0.406 nan 8.370 nan 0.000 0.503 115 G N 1.773 110.619 108.800 0.077 0.000 2.179 115 G HA2 -0.322 3.639 3.960 0.001 0.000 0.257 115 G HA3 -0.322 3.639 3.960 0.001 0.000 0.257 115 G C 0.258 175.206 174.900 0.081 0.000 1.010 115 G CA 0.119 45.263 45.100 0.073 0.000 0.736 115 G HN 0.263 nan 8.290 nan 0.000 0.513 116 K N 0.825 121.290 120.400 0.109 0.000 2.172 116 K HA 0.447 4.767 4.320 0.001 0.000 0.276 116 K C -2.518 174.196 176.600 0.190 0.000 1.013 116 K CA -1.908 54.450 56.287 0.118 0.000 0.913 116 K CB 1.656 34.217 32.500 0.100 0.000 1.055 116 K HN 0.034 nan 8.250 nan 0.000 0.461 117 P HA 0.170 nan 4.420 nan 0.000 0.279 117 P C -1.131 176.295 177.300 0.210 0.000 1.239 117 P CA -0.272 62.892 63.100 0.107 0.000 0.789 117 P CB 0.369 32.092 31.700 0.038 0.000 0.933 118 F N -1.121 118.839 119.950 0.016 0.000 2.662 118 F HA 0.695 5.223 4.527 0.001 0.000 0.312 118 F C -1.036 174.773 175.800 0.016 0.000 1.113 118 F CA -1.278 56.732 58.000 0.016 0.000 0.951 118 F CB 1.525 40.536 39.000 0.019 0.000 1.344 118 F HN 0.148 nan 8.300 nan 0.000 0.462 119 E N 1.393 121.687 120.200 0.156 0.000 2.238 119 E HA 0.683 5.034 4.350 0.001 0.000 0.267 119 E C -1.996 174.714 176.600 0.183 0.000 0.887 119 E CA -1.145 55.280 56.400 0.041 0.000 0.769 119 E CB 2.904 32.623 29.700 0.032 0.000 1.187 119 E HN 0.701 nan 8.360 nan 0.000 0.416 120 L N 1.799 123.087 121.223 0.108 0.000 2.464 120 L HA 0.446 4.787 4.340 0.001 0.000 0.266 120 L C -1.529 175.387 176.870 0.077 0.000 0.965 120 L CA -0.311 54.621 54.840 0.153 0.000 0.833 120 L CB 2.096 44.317 42.059 0.271 0.000 1.296 120 L HN 0.521 nan 8.230 nan 0.000 0.405 121 E N 3.480 123.721 120.200 0.068 0.000 2.158 121 E HA 0.826 5.177 4.350 0.001 0.000 0.271 121 E C -1.375 175.252 176.600 0.044 0.000 0.911 121 E CA -0.472 55.954 56.400 0.043 0.000 0.767 121 E CB 1.621 31.341 29.700 0.033 0.000 1.120 121 E HN 0.902 nan 8.360 nan 0.000 0.405 122 A N 4.082 126.924 122.820 0.037 0.000 2.479 122 A HA 0.754 5.075 4.320 0.001 0.000 0.296 122 A C -1.248 176.349 177.584 0.022 0.000 1.121 122 A CA -0.614 51.443 52.037 0.034 0.000 0.743 122 A CB 1.361 20.386 19.000 0.042 0.000 1.323 122 A HN 0.789 nan 8.150 nan 0.000 0.415 123 D N -1.261 119.149 120.400 0.017 0.000 2.921 123 D HA 0.592 5.233 4.640 0.001 0.000 0.329 123 D C 0.619 176.922 176.300 0.006 0.000 1.293 123 D CA 0.321 54.326 54.000 0.009 0.000 0.964 123 D CB 0.157 40.961 40.800 0.007 0.000 1.435 123 D HN 1.914 nan 8.370 nan 0.000 0.548 124 G N -0.241 108.559 108.800 -0.000 0.000 2.578 124 G HA2 -0.296 3.665 3.960 0.001 0.000 0.284 124 G HA3 -0.296 3.665 3.960 0.001 0.000 0.284 124 G C 0.873 175.769 174.900 -0.007 0.000 1.283 124 G CA 0.808 45.905 45.100 -0.004 0.000 0.944 124 G HN 0.924 nan 8.290 nan 0.000 0.558 125 L N -0.492 120.725 121.223 -0.009 0.000 2.043 125 L HA -0.035 4.305 4.340 0.001 0.000 0.212 125 L C 2.750 179.616 176.870 -0.007 0.000 1.075 125 L CA 3.086 57.917 54.840 -0.015 0.000 0.752 125 L CB -0.828 41.222 42.059 -0.016 0.000 0.891 125 L HN 0.812 nan 8.230 nan 0.000 0.432 126 L N -0.277 120.949 121.223 0.005 0.000 2.081 126 L HA -0.171 4.170 4.340 0.001 0.000 0.212 126 L C 2.439 179.321 176.870 0.021 0.000 1.080 126 L CA 2.194 57.044 54.840 0.017 0.000 0.754 126 L CB -1.073 41.003 42.059 0.028 0.000 0.893 126 L HN 0.318 nan 8.230 nan 0.000 0.433 127 A N -0.646 122.184 122.820 0.015 0.000 1.897 127 A HA -0.093 4.227 4.320 0.001 0.000 0.215 127 A C 2.260 179.852 177.584 0.013 0.000 1.181 127 A CA 1.695 53.742 52.037 0.016 0.000 0.620 127 A CB -0.721 18.285 19.000 0.010 0.000 0.821 127 A HN 0.486 nan 8.150 nan 0.000 0.443 128 I N -0.751 119.820 120.570 0.002 0.000 2.226 128 I HA -0.297 3.874 4.170 0.001 0.000 0.245 128 I C 2.720 178.853 176.117 0.027 0.000 1.100 128 I CA 1.260 62.560 61.300 -0.000 0.000 1.374 128 I CB -0.406 37.581 38.000 -0.022 0.000 1.057 128 I HN 0.575 nan 8.210 nan 0.000 0.413 129 C N 1.444 120.750 119.300 0.011 0.000 2.432 129 C HA -0.156 4.305 4.460 0.001 0.000 0.277 129 C C 2.750 177.779 174.990 0.066 0.000 1.249 129 C CA 0.754 59.779 59.018 0.010 0.000 1.725 129 C CB -0.897 26.831 27.740 -0.021 0.000 2.028 129 C HN 0.414 nan 8.230 nan 0.000 0.477 130 I N 0.519 121.120 120.570 0.053 0.000 2.264 130 I HA -0.278 3.892 4.170 0.001 0.000 0.248 130 I C 2.748 178.908 176.117 0.072 0.000 1.111 130 I CA 1.883 63.220 61.300 0.061 0.000 1.382 130 I CB -0.568 37.461 38.000 0.049 0.000 1.060 130 I HN 0.535 nan 8.210 nan 0.000 0.418 131 Q N -0.655 119.184 119.800 0.065 0.000 2.083 131 Q HA -0.243 4.098 4.340 0.001 0.000 0.198 131 Q C 2.109 178.159 176.000 0.083 0.000 0.969 131 Q CA 1.510 57.347 55.803 0.056 0.000 0.838 131 Q CB -0.225 28.528 28.738 0.025 0.000 0.900 131 Q HN 0.575 nan 8.270 nan 0.000 0.436 132 H N 0.596 119.663 119.070 -0.004 0.000 2.319 132 H HA -0.138 4.418 4.556 0.001 0.000 0.299 132 H C 1.741 177.068 175.328 -0.002 0.000 1.092 132 H CA 1.649 57.690 56.048 -0.012 0.000 1.302 132 H CB 0.426 30.187 29.762 -0.001 0.000 1.373 132 H HN 0.122 nan 8.280 nan 0.000 0.497 133 E N 0.323 120.688 120.200 0.275 0.000 2.072 133 E HA -0.158 4.193 4.350 0.001 0.000 0.191 133 E C 2.363 179.062 176.600 0.165 0.000 0.985 133 E CA 1.083 57.645 56.400 0.269 0.000 0.801 133 E CB -0.332 29.471 29.700 0.172 0.000 0.750 133 E HN 0.632 nan 8.360 nan 0.000 0.452 134 M N 0.734 120.392 119.600 0.097 0.000 2.213 134 M HA -0.147 4.334 4.480 0.001 0.000 0.263 134 M C 1.452 177.782 176.300 0.049 0.000 1.062 134 M CA 1.088 56.426 55.300 0.064 0.000 1.105 134 M CB -0.124 32.502 32.600 0.044 0.000 1.385 134 M HN -0.087 nan 8.290 nan 0.000 0.417 135 D N -0.546 119.864 120.400 0.016 0.000 2.144 135 D HA -0.151 4.489 4.640 0.001 0.000 0.200 135 D C 1.944 178.227 176.300 -0.028 0.000 0.978 135 D CA 1.109 55.096 54.000 -0.023 0.000 0.833 135 D CB -0.287 40.472 40.800 -0.069 0.000 0.961 135 D HN 0.335 nan 8.370 nan 0.000 0.470 136 H N 0.257 119.337 119.070 0.017 0.000 2.352 136 H HA -0.049 4.508 4.556 0.001 0.000 0.299 136 H C 2.187 177.532 175.328 0.029 0.000 1.097 136 H CA 0.751 56.812 56.048 0.021 0.000 1.311 136 H CB -0.393 29.393 29.762 0.041 0.000 1.377 136 H HN 0.207 nan 8.280 nan 0.000 0.504 137 L N 1.035 122.354 121.223 0.158 0.000 2.450 137 L HA -0.095 4.246 4.340 0.001 0.000 0.224 137 L C 1.665 178.581 176.870 0.078 0.000 1.149 137 L CA 0.704 55.605 54.840 0.103 0.000 0.816 137 L CB -0.100 42.001 42.059 0.071 0.000 0.932 137 L HN 0.141 nan 8.230 nan 0.000 0.449 138 V N -4.428 115.522 119.914 0.059 0.000 3.085 138 V HA 0.533 4.654 4.120 0.001 0.000 0.345 138 V C 1.099 177.205 176.094 0.021 0.000 1.397 138 V CA 0.065 62.383 62.300 0.031 0.000 1.165 138 V CB -0.159 31.671 31.823 0.012 0.000 1.153 138 V HN 0.345 nan 8.190 nan 0.000 0.495 139 G N 0.783 109.614 108.800 0.051 0.000 2.198 139 G HA2 -0.320 3.641 3.960 0.001 0.000 0.260 139 G HA3 -0.320 3.641 3.960 0.001 0.000 0.260 139 G C 0.108 175.005 174.900 -0.006 0.000 1.025 139 G CA 0.918 46.043 45.100 0.042 0.000 0.769 139 G HN 0.805 nan 8.290 nan 0.000 0.507 140 K N -0.321 120.058 120.400 -0.035 0.000 2.164 140 K HA 0.768 5.088 4.320 0.001 0.000 0.258 140 K C 0.293 176.797 176.600 -0.161 0.000 0.951 140 K CA -0.893 55.331 56.287 -0.106 0.000 0.844 140 K CB 0.721 33.151 32.500 -0.116 0.000 1.099 140 K HN 0.190 nan 8.250 nan 0.000 0.435 141 L N 4.267 125.384 121.223 -0.175 0.000 2.319 141 L HA 0.394 4.734 4.340 0.001 0.000 0.267 141 L C 1.157 177.958 176.870 -0.116 0.000 1.011 141 L CA -0.945 53.773 54.840 -0.204 0.000 0.818 141 L CB 1.007 42.952 42.059 -0.190 0.000 1.316 141 L HN 0.764 nan 8.230 nan 0.000 0.432 142 F N 1.092 120.985 119.950 -0.094 0.000 2.161 142 F HA -0.220 4.307 4.527 0.001 0.000 0.300 142 F C 2.166 178.068 175.800 0.170 0.000 1.089 142 F CA 1.493 59.549 58.000 0.093 0.000 1.282 142 F CB -0.632 38.368 39.000 -0.001 0.000 1.010 142 F HN 0.532 nan 8.300 nan 0.000 0.485 143 M N -0.181 119.023 119.600 -0.659 0.000 2.446 143 M HA -0.088 4.392 4.480 0.001 0.000 0.263 143 M C 0.881 177.089 176.300 -0.154 0.000 1.066 143 M CA 1.849 56.887 55.300 -0.436 0.000 1.087 143 M CB -0.948 31.312 32.600 -0.565 0.000 1.406 143 M HN -0.021 nan 8.290 nan 0.000 0.459 144 D N 0.588 120.879 120.400 -0.182 0.000 2.263 144 D HA -0.107 4.534 4.640 0.001 0.000 0.208 144 D C 1.373 177.517 176.300 -0.261 0.000 0.971 144 D CA 1.323 55.173 54.000 -0.250 0.000 0.867 144 D CB -0.391 40.185 40.800 -0.373 0.000 0.929 144 D HN 0.598 nan 8.370 nan 0.000 0.492 145 Y N 0.156 120.443 120.300 -0.022 0.000 2.546 145 Y HA 0.131 4.682 4.550 0.001 0.000 0.287 145 Y C 1.214 177.123 175.900 0.014 0.000 1.158 145 Y CA -0.023 58.081 58.100 0.007 0.000 1.307 145 Y CB 0.100 38.583 38.460 0.038 0.000 1.036 145 Y HN -0.130 nan 8.280 nan 0.000 0.532 146 L N -0.927 120.369 121.223 0.123 0.000 2.416 146 L HA 0.359 4.700 4.340 0.001 0.000 0.263 146 L C 0.763 177.652 176.870 0.032 0.000 1.065 146 L CA -1.195 53.696 54.840 0.085 0.000 0.798 146 L CB 0.605 42.717 42.059 0.087 0.000 1.267 146 L HN -0.087 nan 8.230 nan 0.000 0.467 147 S N -0.753 114.966 115.700 0.031 0.000 2.585 147 S HA 0.199 4.670 4.470 0.001 0.000 0.273 147 S C -2.005 172.595 174.600 -0.000 0.000 1.339 147 S CA -0.955 57.253 58.200 0.014 0.000 1.028 147 S CB 1.106 64.317 63.200 0.018 0.000 0.906 147 S HN 0.364 nan 8.310 nan 0.000 0.528 148 P HA -0.088 nan 4.420 nan 0.000 0.216 148 P C 1.658 178.952 177.300 -0.009 0.000 1.150 148 P CA 0.411 63.502 63.100 -0.015 0.000 0.837 148 P CB -0.042 31.650 31.700 -0.014 0.000 0.786 149 L N 0.437 121.659 121.223 -0.002 0.000 1.976 149 L HA -0.164 4.176 4.340 0.001 0.000 0.209 149 L C 1.963 178.835 176.870 0.004 0.000 1.071 149 L CA 2.071 56.912 54.840 0.002 0.000 0.746 149 L CB -1.356 40.707 42.059 0.006 0.000 0.890 149 L HN -0.163 nan 8.230 nan 0.000 0.432 150 K N -0.737 119.669 120.400 0.010 0.000 2.103 150 K HA -0.202 4.118 4.320 0.001 0.000 0.207 150 K C 2.039 178.641 176.600 0.004 0.000 1.048 150 K CA 1.725 58.023 56.287 0.018 0.000 0.930 150 K CB -0.226 32.295 32.500 0.035 0.000 0.716 150 K HN 0.583 nan 8.250 nan 0.000 0.444 151 Q N 0.555 120.347 119.800 -0.013 0.000 2.050 151 Q HA -0.223 4.117 4.340 0.001 0.000 0.202 151 Q C 2.277 178.257 176.000 -0.033 0.000 0.980 151 Q CA 1.375 57.154 55.803 -0.039 0.000 0.840 151 Q CB -0.110 28.598 28.738 -0.050 0.000 0.898 151 Q HN 0.201 nan 8.270 nan 0.000 0.424 152 Q N 1.238 121.026 119.800 -0.020 0.000 2.061 152 Q HA -0.153 4.187 4.340 0.001 0.000 0.204 152 Q C 1.844 177.839 176.000 -0.009 0.000 0.984 152 Q CA 1.694 57.488 55.803 -0.015 0.000 0.846 152 Q CB -0.037 28.695 28.738 -0.010 0.000 0.902 152 Q HN 0.235 nan 8.270 nan 0.000 0.421 153 R N -0.365 120.134 120.500 -0.002 0.000 2.083 153 R HA -0.106 4.235 4.340 0.001 0.000 0.237 153 R C 2.448 178.753 176.300 0.007 0.000 1.137 153 R CA 1.657 57.761 56.100 0.006 0.000 0.951 153 R CB -0.561 29.747 30.300 0.013 0.000 0.851 153 R HN 0.337 nan 8.270 nan 0.000 0.434 154 I N 0.401 120.973 120.570 0.002 0.000 2.226 154 I HA -0.289 3.881 4.170 0.001 0.000 0.245 154 I C 2.854 178.966 176.117 -0.009 0.000 1.100 154 I CA 1.146 62.447 61.300 0.001 0.000 1.374 154 I CB -0.265 37.719 38.000 -0.026 0.000 1.057 154 I HN 0.185 nan 8.210 nan 0.000 0.413 155 R N 0.595 121.082 120.500 -0.021 0.000 2.096 155 R HA -0.212 4.128 4.340 0.001 0.000 0.235 155 R C 2.237 178.537 176.300 -0.000 0.000 1.127 155 R CA 1.682 57.772 56.100 -0.017 0.000 0.968 155 R CB -0.125 30.162 30.300 -0.022 0.000 0.861 155 R HN 0.488 nan 8.270 nan 0.000 0.440 156 Q N -0.078 119.723 119.800 0.002 0.000 2.046 156 Q HA -0.123 4.218 4.340 0.001 0.000 0.200 156 Q C 2.109 178.118 176.000 0.015 0.000 0.975 156 Q CA 1.409 57.217 55.803 0.008 0.000 0.836 156 Q CB 0.061 28.803 28.738 0.007 0.000 0.896 156 Q HN 0.245 nan 8.270 nan 0.000 0.428 157 K N 0.088 120.498 120.400 0.017 0.000 2.063 157 K HA -0.148 4.173 4.320 0.001 0.000 0.208 157 K C 2.084 178.700 176.600 0.027 0.000 1.048 157 K CA 1.383 57.684 56.287 0.023 0.000 0.928 157 K CB -0.242 32.274 32.500 0.027 0.000 0.713 157 K HN 0.087 nan 8.250 nan 0.000 0.442 158 V N 2.042 121.971 119.914 0.025 0.000 2.358 158 V HA -0.205 3.916 4.120 0.001 0.000 0.246 158 V C 2.018 178.143 176.094 0.051 0.000 1.047 158 V CA 1.715 64.036 62.300 0.034 0.000 1.035 158 V CB -0.444 31.392 31.823 0.021 0.000 0.658 158 V HN 0.352 nan 8.190 nan 0.000 0.452 159 E N 0.293 120.516 120.200 0.038 0.000 2.150 159 E HA -0.242 4.108 4.350 0.001 0.000 0.193 159 E C 2.227 178.847 176.600 0.035 0.000 0.985 159 E CA 1.153 57.575 56.400 0.038 0.000 0.814 159 E CB -0.159 29.556 29.700 0.025 0.000 0.752 159 E HN 0.605 nan 8.360 nan 0.000 0.466 160 K N 1.496 121.914 120.400 0.030 0.000 2.155 160 K HA -0.103 4.218 4.320 0.001 0.000 0.203 160 K C 2.082 178.701 176.600 0.033 0.000 1.052 160 K CA 0.644 56.947 56.287 0.027 0.000 0.948 160 K CB 0.037 32.550 32.500 0.023 0.000 0.728 160 K HN 0.097 nan 8.250 nan 0.000 0.448 161 L N 1.255 122.503 121.223 0.042 0.000 1.988 161 L HA -0.175 4.166 4.340 0.001 0.000 0.207 161 L C 1.892 178.797 176.870 0.058 0.000 1.071 161 L CA 1.486 56.356 54.840 0.050 0.000 0.744 161 L CB -0.612 41.483 42.059 0.060 0.000 0.893 161 L HN 0.217 nan 8.230 nan 0.000 0.433 162 D N -0.388 120.057 120.400 0.075 0.000 2.311 162 D HA -0.169 4.472 4.640 0.001 0.000 0.212 162 D C 2.222 178.544 176.300 0.037 0.000 0.972 162 D CA 0.850 54.892 54.000 0.070 0.000 0.887 162 D CB -0.051 40.803 40.800 0.090 0.000 0.915 162 D HN 0.109 nan 8.370 nan 0.000 0.497 163 R N -0.302 120.217 120.500 0.033 0.000 2.062 163 R HA 0.099 4.440 4.340 0.001 0.000 0.229 163 R C 0.959 177.270 176.300 0.019 0.000 1.128 163 R CA 0.426 56.539 56.100 0.021 0.000 0.960 163 R CB -0.051 30.260 30.300 0.019 0.000 0.855 163 R HN 0.122 nan 8.270 nan 0.000 0.432 164 L N 0.000 121.237 121.223 0.023 0.000 2.949 164 L HA 0.000 4.341 4.340 0.001 0.000 0.249 164 L CA 0.000 54.852 54.840 0.021 0.000 0.813 164 L CB 0.000 42.073 42.059 0.023 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502