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 2eay_1_A DATA FIRST_RESID 2 DATA SEQUENCE FKNLIWLKEV DSTQERLKEW NVSYGTALVA DRQTKXXXXX XXXXXXXEGG DATA SEQUENCE LYFSFLLNPK EFENLLQLPL VLGLSVSEAL EEITEIPFSL KWPNDVYFQE DATA SEQUENCE KKVSGVLCEL SKDKLIVGIG INVNQREIPE EIKDRATTLY EITGKDWDRK DATA SEQUENCE EVLLKVLKRI SENLKKFKEK SFKEFKGKIE SKXLYLGEEV KLLGEGKITG DATA SEQUENCE KLVGLSEKGG ALILTEEGIK EILSGEFSLR 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 2 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.785 175.800 -0.025 0.000 0.967 2 F CA 0.000 57.962 58.000 -0.063 0.000 1.383 2 F CB 0.000 38.925 39.000 -0.125 0.000 1.145 3 K N 0.856 121.321 120.400 0.108 0.000 2.353 3 K HA 0.189 4.507 4.320 -0.003 0.000 0.195 3 K C 0.166 176.822 176.600 0.094 0.000 1.031 3 K CA 0.091 56.427 56.287 0.082 0.000 1.079 3 K CB 0.602 33.129 32.500 0.046 0.000 0.857 3 K HN 0.442 nan 8.250 nan 0.000 0.535 4 N N 0.742 119.518 118.700 0.126 0.000 2.324 4 N HA 0.237 4.975 4.740 -0.003 0.000 0.285 4 N C -1.686 173.904 175.510 0.133 0.000 1.076 4 N CA -0.398 52.722 53.050 0.116 0.000 0.864 4 N CB 1.510 40.057 38.487 0.100 0.000 1.632 4 N HN -0.106 nan 8.380 nan 0.000 0.478 5 L N 3.439 124.735 121.223 0.121 0.000 2.341 5 L HA 0.599 4.937 4.340 -0.003 0.000 0.278 5 L C -0.186 176.773 176.870 0.149 0.000 1.005 5 L CA -0.824 54.090 54.840 0.122 0.000 0.818 5 L CB 2.082 44.232 42.059 0.151 0.000 1.259 5 L HN 0.455 nan 8.230 nan 0.000 0.418 6 I N 2.529 123.180 120.570 0.135 0.000 2.371 6 I HA 0.212 4.380 4.170 -0.003 0.000 0.282 6 I C -0.834 175.384 176.117 0.169 0.000 1.031 6 I CA -0.232 61.163 61.300 0.157 0.000 1.180 6 I CB 1.178 39.270 38.000 0.153 0.000 1.336 6 I HN 0.544 nan 8.210 nan 0.000 0.467 7 W N 8.271 129.612 121.300 0.069 0.000 2.335 7 W HA 0.490 5.148 4.660 -0.002 0.000 0.307 7 W C -1.330 175.235 176.519 0.076 0.000 1.117 7 W CA -0.692 56.693 57.345 0.066 0.000 1.228 7 W CB 1.286 30.768 29.460 0.036 0.000 1.240 7 W HN 0.290 nan 8.180 nan 0.000 0.468 8 L N 6.397 127.803 121.223 0.305 0.000 2.307 8 L HA 0.260 4.598 4.340 -0.003 0.000 0.284 8 L C 1.442 178.512 176.870 0.335 0.000 1.023 8 L CA -0.444 54.561 54.840 0.274 0.000 0.810 8 L CB 1.798 43.962 42.059 0.175 0.000 1.231 8 L HN 0.366 nan 8.230 nan 0.000 0.423 9 K N 1.504 122.060 120.400 0.260 0.000 2.103 9 K HA -0.056 4.262 4.320 -0.003 0.000 0.204 9 K C -0.048 176.655 176.600 0.171 0.000 1.052 9 K CA 1.081 57.496 56.287 0.213 0.000 0.945 9 K CB 0.266 32.846 32.500 0.134 0.000 0.722 9 K HN 0.725 nan 8.250 nan 0.000 0.443 10 E N -1.107 119.177 120.200 0.140 0.000 2.375 10 E HA 0.461 4.809 4.350 -0.003 0.000 0.280 10 E C -1.597 175.057 176.600 0.089 0.000 0.972 10 E CA -0.963 55.498 56.400 0.103 0.000 0.782 10 E CB 2.101 31.847 29.700 0.077 0.000 1.229 10 E HN -0.146 nan 8.360 nan 0.000 0.439 11 V N 1.805 121.752 119.914 0.055 0.000 3.225 11 V HA 0.153 4.271 4.120 -0.003 0.000 0.293 11 V C -0.452 175.629 176.094 -0.021 0.000 1.405 11 V CA -0.052 62.270 62.300 0.036 0.000 1.038 11 V CB 2.188 34.039 31.823 0.047 0.000 1.123 11 V HN 0.980 nan 8.190 nan 0.000 0.447 12 D N 2.317 122.691 120.400 -0.043 0.000 2.084 12 D HA 0.024 4.662 4.640 -0.003 0.000 0.194 12 D C 0.736 176.967 176.300 -0.115 0.000 0.990 12 D CA 1.893 55.849 54.000 -0.074 0.000 0.826 12 D CB 0.012 40.767 40.800 -0.076 0.000 0.971 12 D HN 0.777 nan 8.370 nan 0.000 0.453 13 S N -2.020 113.598 115.700 -0.137 0.000 2.570 13 S HA 0.344 4.812 4.470 -0.003 0.000 0.286 13 S C 0.586 175.085 174.600 -0.169 0.000 1.143 13 S CA -0.017 58.087 58.200 -0.160 0.000 0.921 13 S CB 1.137 64.240 63.200 -0.163 0.000 1.108 13 S HN 0.248 nan 8.310 nan 0.000 0.456 14 T N 1.953 116.426 114.554 -0.135 0.000 2.821 14 T HA -0.077 4.271 4.350 -0.003 0.000 0.267 14 T C 1.602 176.216 174.700 -0.142 0.000 1.046 14 T CA 0.950 62.982 62.100 -0.112 0.000 1.139 14 T CB -0.333 68.509 68.868 -0.043 0.000 0.871 14 T HN 0.550 nan 8.240 nan 0.000 0.454 15 Q N 1.215 120.923 119.800 -0.153 0.000 2.030 15 Q HA -0.112 4.226 4.340 -0.003 0.000 0.204 15 Q C 2.328 178.224 176.000 -0.174 0.000 0.986 15 Q CA 2.059 57.767 55.803 -0.158 0.000 0.843 15 Q CB -0.560 28.084 28.738 -0.158 0.000 0.904 15 Q HN 0.774 nan 8.270 nan 0.000 0.420 16 E N 0.040 120.124 120.200 -0.193 0.000 2.070 16 E HA -0.207 4.141 4.350 -0.003 0.000 0.197 16 E C 1.989 178.392 176.600 -0.328 0.000 1.004 16 E CA 1.040 57.307 56.400 -0.221 0.000 0.805 16 E CB 0.180 29.757 29.700 -0.206 0.000 0.744 16 E HN 0.063 nan 8.360 nan 0.000 0.451 17 R N 0.115 120.342 120.500 -0.454 0.000 2.120 17 R HA -0.079 4.259 4.340 -0.003 0.000 0.234 17 R C 2.355 178.315 176.300 -0.566 0.000 1.123 17 R CA 0.800 56.388 56.100 -0.853 0.000 0.975 17 R CB -0.671 28.986 30.300 -1.071 0.000 0.866 17 R HN 0.365 nan 8.270 nan 0.000 0.446 18 L N 0.577 121.648 121.223 -0.254 0.000 2.376 18 L HA -0.062 4.276 4.340 -0.003 0.000 0.219 18 L C 2.047 178.874 176.870 -0.071 0.000 1.133 18 L CA 0.920 55.713 54.840 -0.078 0.000 0.816 18 L CB -0.241 41.804 42.059 -0.023 0.000 0.933 18 L HN 0.147 nan 8.230 nan 0.000 0.449 19 K N 0.095 120.414 120.400 -0.135 0.000 2.155 19 K HA -0.113 4.205 4.320 -0.003 0.000 0.203 19 K C 1.680 178.231 176.600 -0.082 0.000 1.052 19 K CA 1.026 57.255 56.287 -0.095 0.000 0.948 19 K CB 0.152 32.585 32.500 -0.112 0.000 0.728 19 K HN 0.410 nan 8.250 nan 0.000 0.448 20 E N -0.706 119.392 120.200 -0.171 0.000 2.127 20 E HA -0.025 4.323 4.350 -0.003 0.000 0.191 20 E C 0.047 176.711 176.600 0.107 0.000 0.964 20 E CA 0.271 56.603 56.400 -0.112 0.000 0.832 20 E CB 0.241 29.762 29.700 -0.298 0.000 0.790 20 E HN 0.120 nan 8.360 nan 0.000 0.465 21 W N 1.529 122.833 121.300 0.006 0.000 2.438 21 W HA 0.313 4.971 4.660 -0.004 0.000 0.324 21 W C 0.024 176.549 176.519 0.009 0.000 1.119 21 W CA -1.485 55.865 57.345 0.009 0.000 1.221 21 W CB -0.103 29.366 29.460 0.015 0.000 1.253 21 W HN -0.090 nan 8.180 nan 0.000 0.555 22 N N 1.529 120.365 118.700 0.227 0.000 2.521 22 N HA 0.319 5.058 4.740 -0.003 0.000 0.236 22 N C -0.983 174.592 175.510 0.107 0.000 1.067 22 N CA -0.016 53.106 53.050 0.121 0.000 0.939 22 N CB 0.456 38.977 38.487 0.056 0.000 1.201 22 N HN 0.066 nan 8.380 nan 0.000 0.511 23 V N 1.865 121.858 119.914 0.131 0.000 2.743 23 V HA 0.359 4.477 4.120 -0.003 0.000 0.301 23 V C 0.387 176.521 176.094 0.067 0.000 1.057 23 V CA -0.692 61.685 62.300 0.128 0.000 1.006 23 V CB 1.702 33.640 31.823 0.192 0.000 1.024 23 V HN 0.586 nan 8.190 nan 0.000 0.473 24 S N 1.634 117.369 115.700 0.057 0.000 2.632 24 S HA 0.540 5.008 4.470 -0.003 0.000 0.271 24 S C -0.680 173.989 174.600 0.114 0.000 1.260 24 S CA -0.463 57.736 58.200 -0.002 0.000 1.010 24 S CB 0.400 63.603 63.200 0.005 0.000 0.965 24 S HN 0.449 nan 8.310 nan 0.000 0.534 25 Y N 1.059 121.396 120.300 0.062 0.000 2.578 25 Y HA 0.364 4.912 4.550 -0.004 0.000 0.339 25 Y C 1.738 177.638 175.900 -0.001 0.000 1.231 25 Y CA 0.653 58.782 58.100 0.048 0.000 1.461 25 Y CB -0.428 38.046 38.460 0.024 0.000 1.323 25 Y HN 1.004 nan 8.280 nan 0.000 0.590 26 G N 1.345 110.200 108.800 0.091 0.000 2.175 26 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.244 26 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.244 26 G C 0.105 175.092 174.900 0.145 0.000 0.982 26 G CA 0.071 45.124 45.100 -0.077 0.000 0.641 26 G HN 0.691 nan 8.290 nan 0.000 0.527 27 T N 0.982 115.689 114.554 0.255 0.000 2.797 27 T HA 0.722 5.070 4.350 -0.003 0.000 0.279 27 T C 0.153 175.080 174.700 0.378 0.000 0.991 27 T CA 0.507 62.775 62.100 0.280 0.000 0.979 27 T CB 1.763 70.754 68.868 0.205 0.000 0.943 27 T HN 1.321 nan 8.240 nan 0.000 0.444 28 A N 3.183 126.179 122.820 0.294 0.000 2.303 28 A HA 0.717 5.035 4.320 -0.003 0.000 0.320 28 A C -0.654 177.013 177.584 0.139 0.000 1.192 28 A CA -0.666 51.505 52.037 0.224 0.000 0.821 28 A CB 0.518 19.480 19.000 -0.063 0.000 1.188 28 A HN 0.715 nan 8.150 nan 0.000 0.492 29 L N 4.375 125.702 121.223 0.173 0.000 2.261 29 L HA 0.540 4.878 4.340 -0.003 0.000 0.289 29 L C -0.613 176.274 176.870 0.028 0.000 1.059 29 L CA 0.123 55.031 54.840 0.114 0.000 0.816 29 L CB 0.965 43.109 42.059 0.143 0.000 1.191 29 L HN 0.429 nan 8.230 nan 0.000 0.431 30 V N 4.350 124.173 119.914 -0.151 0.000 2.547 30 V HA 0.903 5.021 4.120 -0.003 0.000 0.299 30 V C 0.117 175.981 176.094 -0.383 0.000 1.040 30 V CA -0.424 61.628 62.300 -0.414 0.000 0.913 30 V CB 1.381 32.528 31.823 -1.128 0.000 0.992 30 V HN 0.908 nan 8.190 nan 0.000 0.449 31 A N 1.770 124.458 122.820 -0.221 0.000 2.398 31 A HA 0.600 4.918 4.320 -0.003 0.000 0.301 31 A C 0.224 177.892 177.584 0.140 0.000 1.041 31 A CA -0.481 51.554 52.037 -0.003 0.000 0.711 31 A CB 1.275 20.325 19.000 0.083 0.000 1.240 31 A HN 0.743 nan 8.150 nan 0.000 0.420 32 D N 0.495 121.053 120.400 0.264 0.000 2.178 32 D HA -0.011 4.627 4.640 -0.003 0.000 0.202 32 D C 0.724 177.203 176.300 0.298 0.000 0.974 32 D CA 1.472 55.659 54.000 0.312 0.000 0.841 32 D CB 0.261 41.251 40.800 0.317 0.000 0.953 32 D HN 0.592 nan 8.370 nan 0.000 0.478 33 R N -0.549 120.113 120.500 0.269 0.000 2.629 33 R HA 0.237 4.575 4.340 -0.003 0.000 0.266 33 R C -1.545 174.790 176.300 0.059 0.000 1.051 33 R CA -0.509 55.728 56.100 0.227 0.000 0.895 33 R CB 1.440 31.830 30.300 0.150 0.000 1.246 33 R HN -0.179 nan 8.270 nan 0.000 0.459 34 Q N 0.951 120.676 119.800 -0.125 0.000 2.316 34 Q HA 0.269 4.607 4.340 -0.003 0.000 0.264 34 Q C -0.594 175.326 176.000 -0.134 0.000 0.987 34 Q CA -0.628 55.063 55.803 -0.186 0.000 0.852 34 Q CB 2.406 30.913 28.738 -0.385 0.000 1.287 34 Q HN 0.661 nan 8.270 nan 0.000 0.448 35 T N 0.781 115.283 114.554 -0.086 0.000 3.540 35 T HA 0.275 4.623 4.350 -0.003 0.000 0.269 35 T C -0.215 174.442 174.700 -0.072 0.000 1.481 35 T CA -0.716 61.348 62.100 -0.061 0.000 1.224 35 T CB -0.121 68.729 68.868 -0.029 0.000 1.192 35 T HN 0.441 nan 8.240 nan 0.000 0.756 50 G N 1.707 110.538 108.800 0.051 0.000 2.255 50 G HA2 -0.066 3.892 3.960 -0.003 0.000 0.196 50 G HA3 -0.066 3.892 3.960 -0.003 0.000 0.196 50 G C 0.618 175.521 174.900 0.005 0.000 0.998 50 G CA 0.077 45.193 45.100 0.026 0.000 0.656 50 G HN 0.870 nan 8.290 nan 0.000 0.490 51 G N -0.518 108.274 108.800 -0.014 0.000 2.580 51 G HA2 0.669 4.627 3.960 -0.003 0.000 0.278 51 G HA3 0.669 4.627 3.960 -0.003 0.000 0.278 51 G C -0.723 173.951 174.900 -0.377 0.000 1.212 51 G CA -0.065 44.894 45.100 -0.235 0.000 0.939 51 G HN 1.134 nan 8.290 nan 0.000 0.513 52 L N 0.057 120.864 121.223 -0.693 0.000 2.441 52 L HA 0.643 4.981 4.340 -0.003 0.000 0.270 52 L C -1.842 174.661 176.870 -0.611 0.000 0.973 52 L CA -1.024 53.559 54.840 -0.429 0.000 0.842 52 L CB 1.334 43.302 42.059 -0.152 0.000 1.239 52 L HN 0.479 nan 8.230 nan 0.000 0.406 53 Y N 5.794 126.129 120.300 0.058 0.000 2.425 53 Y HA 0.771 5.320 4.550 -0.002 0.000 0.344 53 Y C -0.492 175.461 175.900 0.088 0.000 0.969 53 Y CA -0.918 57.193 58.100 0.018 0.000 1.052 53 Y CB 1.836 40.268 38.460 -0.046 0.000 1.215 53 Y HN 0.528 nan 8.280 nan 0.000 0.451 54 F N -1.323 118.616 119.950 -0.018 0.000 2.668 54 F HA 0.899 5.425 4.527 -0.003 0.000 0.309 54 F C -1.066 174.730 175.800 -0.007 0.000 1.117 54 F CA -1.204 56.757 58.000 -0.066 0.000 0.951 54 F CB 1.538 40.447 39.000 -0.151 0.000 1.323 54 F HN 0.271 nan 8.300 nan 0.000 0.451 55 S N 1.065 116.860 115.700 0.158 0.000 2.595 55 S HA 0.905 5.373 4.470 -0.003 0.000 0.281 55 S C -1.518 173.260 174.600 0.296 0.000 1.117 55 S CA -0.688 57.528 58.200 0.027 0.000 0.873 55 S CB 2.220 65.379 63.200 -0.068 0.000 1.108 55 S HN 0.928 nan 8.310 nan 0.000 0.477 56 F N -0.812 119.205 119.950 0.112 0.000 2.713 56 F HA 0.718 5.244 4.527 -0.002 0.000 0.311 56 F C -1.996 173.896 175.800 0.154 0.000 1.141 56 F CA -1.411 56.716 58.000 0.212 0.000 0.939 56 F CB 0.561 39.819 39.000 0.430 0.000 1.325 56 F HN 0.372 nan 8.300 nan 0.000 0.453 57 L N 2.501 123.967 121.223 0.404 0.000 2.360 57 L HA 0.722 5.060 4.340 -0.003 0.000 0.271 57 L C -0.621 176.393 176.870 0.239 0.000 1.057 57 L CA -0.940 54.065 54.840 0.276 0.000 0.803 57 L CB 1.712 44.024 42.059 0.422 0.000 1.207 57 L HN 0.610 nan 8.230 nan 0.000 0.445 58 L N 1.165 122.417 121.223 0.048 0.000 2.350 58 L HA 0.415 4.753 4.340 -0.003 0.000 0.260 58 L C -0.373 176.420 176.870 -0.128 0.000 1.015 58 L CA -0.855 53.927 54.840 -0.096 0.000 0.821 58 L CB 2.217 44.217 42.059 -0.098 0.000 1.370 58 L HN 0.520 nan 8.230 nan 0.000 0.416 59 N N 2.165 120.758 118.700 -0.179 0.000 2.399 59 N HA 0.124 4.862 4.740 -0.003 0.000 0.259 59 N C -1.945 173.633 175.510 0.114 0.000 1.160 59 N CA -1.541 51.476 53.050 -0.056 0.000 0.946 59 N CB 1.388 39.814 38.487 -0.102 0.000 1.156 59 N HN 0.251 nan 8.380 nan 0.000 0.489 60 P HA -0.126 nan 4.420 nan 0.000 0.218 60 P C 0.442 177.779 177.300 0.060 0.000 1.146 60 P CA 1.406 64.567 63.100 0.101 0.000 0.813 60 P CB 0.404 32.149 31.700 0.076 0.000 0.778 61 K N -0.879 119.533 120.400 0.021 0.000 2.418 61 K HA 0.005 4.323 4.320 -0.003 0.000 0.195 61 K C 1.792 178.310 176.600 -0.137 0.000 1.035 61 K CA 0.665 56.930 56.287 -0.036 0.000 1.003 61 K CB -0.176 32.309 32.500 -0.024 0.000 0.793 61 K HN 0.177 nan 8.250 nan 0.000 0.494 62 E N -0.515 119.551 120.200 -0.224 0.000 2.318 62 E HA 0.043 4.391 4.350 -0.003 0.000 0.193 62 E C -0.489 175.517 176.600 -0.989 0.000 0.998 62 E CA 0.619 56.646 56.400 -0.621 0.000 0.859 62 E CB 0.356 29.572 29.700 -0.806 0.000 0.812 62 E HN 0.194 nan 8.360 nan 0.000 0.492 63 F N 0.778 120.658 119.950 -0.117 0.000 2.691 63 F HA 0.288 4.812 4.527 -0.004 0.000 0.371 63 F C 0.904 176.672 175.800 -0.053 0.000 1.159 63 F CA -0.481 57.455 58.000 -0.107 0.000 1.174 63 F CB 0.989 39.962 39.000 -0.046 0.000 1.419 63 F HN -0.195 nan 8.300 nan 0.000 0.514 64 E N -0.024 120.195 120.200 0.032 0.000 2.474 64 E HA -0.024 4.324 4.350 -0.003 0.000 0.194 64 E C 0.386 177.014 176.600 0.047 0.000 1.041 64 E CA 0.076 56.494 56.400 0.031 0.000 0.874 64 E CB 0.296 29.991 29.700 -0.009 0.000 0.914 64 E HN 0.234 nan 8.360 nan 0.000 0.498 65 N N 1.579 120.327 118.700 0.080 0.000 2.609 65 N HA 0.096 4.834 4.740 -0.003 0.000 0.234 65 N C 0.023 175.580 175.510 0.079 0.000 1.001 65 N CA -0.090 53.001 53.050 0.068 0.000 0.926 65 N CB 0.716 39.249 38.487 0.076 0.000 1.130 65 N HN 0.093 nan 8.380 nan 0.000 0.510 66 L N 2.858 124.099 121.223 0.030 0.000 2.645 66 L HA 0.075 4.413 4.340 -0.003 0.000 0.234 66 L C 1.296 178.134 176.870 -0.054 0.000 1.165 66 L CA 0.039 54.879 54.840 -0.001 0.000 0.944 66 L CB 0.054 42.099 42.059 -0.023 0.000 1.149 66 L HN 0.409 nan 8.230 nan 0.000 0.446 67 L N -0.728 120.462 121.223 -0.056 0.000 2.286 67 L HA 0.007 4.345 4.340 -0.003 0.000 0.203 67 L C 2.377 179.167 176.870 -0.133 0.000 1.068 67 L CA 1.515 56.296 54.840 -0.099 0.000 0.811 67 L CB -0.126 41.915 42.059 -0.030 0.000 0.989 67 L HN 0.185 nan 8.230 nan 0.000 0.467 68 Q N -1.033 118.657 119.800 -0.184 0.000 2.123 68 Q HA -0.181 4.157 4.340 -0.003 0.000 0.199 68 Q C 2.071 178.049 176.000 -0.037 0.000 0.966 68 Q CA 1.426 57.016 55.803 -0.356 0.000 0.845 68 Q CB -0.251 28.188 28.738 -0.498 0.000 0.907 68 Q HN 0.349 nan 8.270 nan 0.000 0.439 69 L N 1.457 122.741 121.223 0.101 0.000 1.989 69 L HA -0.112 4.226 4.340 -0.003 0.000 0.211 69 L C -0.984 175.876 176.870 -0.016 0.000 1.071 69 L CA 2.066 56.986 54.840 0.132 0.000 0.749 69 L CB -1.173 40.956 42.059 0.118 0.000 0.890 69 L HN 0.042 nan 8.230 nan 0.000 0.431 70 P HA -0.141 nan 4.420 nan 0.000 0.218 70 P C 2.078 179.332 177.300 -0.078 0.000 1.149 70 P CA 1.447 64.486 63.100 -0.101 0.000 0.817 70 P CB -0.032 31.578 31.700 -0.149 0.000 0.785 71 L N -1.499 119.699 121.223 -0.042 0.000 2.093 71 L HA -0.112 4.226 4.340 -0.003 0.000 0.208 71 L C 2.287 179.152 176.870 -0.009 0.000 1.085 71 L CA 1.144 56.001 54.840 0.029 0.000 0.755 71 L CB -0.939 41.229 42.059 0.182 0.000 0.904 71 L HN -0.132 nan 8.230 nan 0.000 0.435 72 V N -0.015 119.852 119.914 -0.079 0.000 2.453 72 V HA -0.239 3.879 4.120 -0.003 0.000 0.247 72 V C 2.350 178.313 176.094 -0.218 0.000 1.048 72 V CA 1.377 63.492 62.300 -0.308 0.000 1.049 72 V CB -0.266 31.229 31.823 -0.547 0.000 0.672 72 V HN 0.328 nan 8.190 nan 0.000 0.457 73 L N 0.346 121.499 121.223 -0.116 0.000 2.056 73 L HA -0.057 4.281 4.340 -0.003 0.000 0.207 73 L C 2.669 179.506 176.870 -0.054 0.000 1.078 73 L CA 1.754 56.559 54.840 -0.059 0.000 0.749 73 L CB -1.146 40.890 42.059 -0.040 0.000 0.901 73 L HN 0.457 nan 8.230 nan 0.000 0.433 74 G N 0.197 108.963 108.800 -0.056 0.000 2.421 74 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.216 74 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.216 74 G C 1.576 176.459 174.900 -0.028 0.000 1.171 74 G CA 0.839 45.918 45.100 -0.035 0.000 0.775 74 G HN 0.215 nan 8.290 nan 0.000 0.543 75 L N 1.330 122.528 121.223 -0.041 0.000 2.012 75 L HA -0.082 4.256 4.340 -0.003 0.000 0.210 75 L C 2.947 179.794 176.870 -0.038 0.000 1.073 75 L CA 2.608 57.429 54.840 -0.033 0.000 0.748 75 L CB -0.788 41.227 42.059 -0.074 0.000 0.891 75 L HN 0.190 nan 8.230 nan 0.000 0.431 76 S N -1.038 114.620 115.700 -0.069 0.000 2.359 76 S HA -0.196 4.272 4.470 -0.003 0.000 0.224 76 S C 1.963 176.541 174.600 -0.037 0.000 1.035 76 S CA 1.539 59.712 58.200 -0.045 0.000 1.018 76 S CB -0.612 62.565 63.200 -0.038 0.000 0.876 76 S HN 0.372 nan 8.310 nan 0.000 0.448 77 V N 2.324 122.212 119.914 -0.044 0.000 2.295 77 V HA -0.179 3.939 4.120 -0.003 0.000 0.246 77 V C 2.765 178.781 176.094 -0.131 0.000 1.049 77 V CA 1.960 64.213 62.300 -0.078 0.000 1.024 77 V CB -1.146 30.628 31.823 -0.083 0.000 0.648 77 V HN 0.720 nan 8.190 nan 0.000 0.447 78 S N 0.164 115.814 115.700 -0.083 0.000 2.383 78 S HA -0.275 4.193 4.470 -0.003 0.000 0.229 78 S C 1.801 176.409 174.600 0.012 0.000 1.030 78 S CA 1.885 60.061 58.200 -0.041 0.000 1.002 78 S CB -0.521 62.730 63.200 0.086 0.000 0.829 78 S HN 0.733 nan 8.310 nan 0.000 0.467 79 E N 1.734 121.940 120.200 0.009 0.000 2.072 79 E HA 0.004 4.352 4.350 -0.003 0.000 0.191 79 E C 2.531 179.126 176.600 -0.007 0.000 0.985 79 E CA 1.017 57.431 56.400 0.024 0.000 0.801 79 E CB -0.456 29.260 29.700 0.026 0.000 0.750 79 E HN 0.716 nan 8.360 nan 0.000 0.452 80 A N 1.390 124.182 122.820 -0.047 0.000 1.902 80 A HA -0.146 4.172 4.320 -0.003 0.000 0.217 80 A C 2.217 179.728 177.584 -0.121 0.000 1.181 80 A CA 1.024 53.017 52.037 -0.073 0.000 0.623 80 A CB -0.654 18.294 19.000 -0.086 0.000 0.818 80 A HN 0.124 nan 8.150 nan 0.000 0.443 81 L N -0.913 120.192 121.223 -0.197 0.000 2.131 81 L HA -0.185 4.153 4.340 -0.003 0.000 0.210 81 L C 2.629 179.448 176.870 -0.084 0.000 1.092 81 L CA 1.772 56.431 54.840 -0.303 0.000 0.759 81 L CB -0.469 41.146 42.059 -0.740 0.000 0.903 81 L HN 0.596 nan 8.230 nan 0.000 0.435 82 E N 0.347 120.587 120.200 0.067 0.000 2.107 82 E HA -0.196 4.152 4.350 -0.003 0.000 0.191 82 E C 1.952 178.571 176.600 0.031 0.000 0.982 82 E CA 0.748 57.232 56.400 0.141 0.000 0.809 82 E CB 0.189 29.990 29.700 0.168 0.000 0.756 82 E HN 0.477 nan 8.360 nan 0.000 0.459 83 E N 0.239 120.440 120.200 0.000 0.000 2.110 83 E HA -0.168 4.180 4.350 -0.003 0.000 0.193 83 E C 2.115 178.699 176.600 -0.027 0.000 0.988 83 E CA 1.024 57.421 56.400 -0.005 0.000 0.804 83 E CB 0.038 29.735 29.700 -0.005 0.000 0.745 83 E HN 0.383 nan 8.360 nan 0.000 0.458 84 I N 0.600 121.115 120.570 -0.093 0.000 2.277 84 I HA -0.184 3.984 4.170 -0.003 0.000 0.243 84 I C 2.675 178.643 176.117 -0.248 0.000 1.094 84 I CA 1.526 62.736 61.300 -0.150 0.000 1.393 84 I CB -0.207 37.631 38.000 -0.270 0.000 1.078 84 I HN 0.179 nan 8.210 nan 0.000 0.417 85 T N -3.365 110.970 114.554 -0.365 0.000 3.037 85 T HA 0.135 4.483 4.350 -0.003 0.000 0.251 85 T C 0.800 175.480 174.700 -0.034 0.000 1.079 85 T CA 0.155 62.042 62.100 -0.355 0.000 1.067 85 T CB 0.106 68.702 68.868 -0.453 0.000 0.948 85 T HN 0.414 nan 8.240 nan 0.000 0.496 86 E N 0.298 120.493 120.200 -0.009 0.000 3.801 86 E HA -0.122 4.226 4.350 -0.003 0.000 0.319 86 E C -0.616 175.984 176.600 0.000 0.000 0.784 86 E CA 0.402 56.814 56.400 0.021 0.000 1.183 86 E CB -1.314 28.411 29.700 0.043 0.000 1.601 86 E HN 0.489 nan 8.360 nan 0.000 0.441 87 I N 1.795 122.351 120.570 -0.025 0.000 2.359 87 I HA 0.283 4.451 4.170 -0.003 0.000 0.294 87 I C -1.871 174.147 176.117 -0.165 0.000 0.987 87 I CA -2.323 58.880 61.300 -0.162 0.000 1.225 87 I CB 0.499 38.251 38.000 -0.414 0.000 1.366 87 I HN -0.200 nan 8.210 nan 0.000 0.466 88 P HA 0.384 nan 4.420 nan 0.000 0.284 88 P C -1.250 175.946 177.300 -0.173 0.000 1.253 88 P CA -0.129 62.955 63.100 -0.028 0.000 0.800 88 P CB 0.871 32.580 31.700 0.016 0.000 0.961 89 F N -0.033 119.997 119.950 0.135 0.000 2.579 89 F HA 0.435 4.960 4.527 -0.003 0.000 0.324 89 F C 0.989 176.850 175.800 0.102 0.000 1.058 89 F CA -0.369 57.731 58.000 0.167 0.000 0.944 89 F CB 1.792 40.864 39.000 0.121 0.000 1.245 89 F HN 0.174 nan 8.300 nan 0.000 0.477 90 S N 1.055 116.924 115.700 0.281 0.000 2.718 90 S HA 0.742 5.210 4.470 -0.003 0.000 0.300 90 S C -0.957 173.738 174.600 0.157 0.000 1.117 90 S CA -0.768 57.518 58.200 0.144 0.000 1.002 90 S CB 1.295 64.519 63.200 0.041 0.000 1.092 90 S HN 0.356 nan 8.310 nan 0.000 0.542 91 L N 1.630 122.894 121.223 0.069 0.000 2.356 91 L HA 0.526 4.864 4.340 -0.003 0.000 0.277 91 L C -0.309 176.545 176.870 -0.027 0.000 0.996 91 L CA -0.547 54.331 54.840 0.063 0.000 0.822 91 L CB 1.704 43.807 42.059 0.072 0.000 1.256 91 L HN 0.490 nan 8.230 nan 0.000 0.413 92 K N 2.785 123.146 120.400 -0.065 0.000 2.240 92 K HA 0.179 4.497 4.320 -0.003 0.000 0.271 92 K C -0.839 175.783 176.600 0.037 0.000 1.018 92 K CA -0.613 55.560 56.287 -0.190 0.000 0.874 92 K CB 1.091 33.257 32.500 -0.556 0.000 1.098 92 K HN 0.468 nan 8.250 nan 0.000 0.458 93 W N 7.775 129.058 121.300 -0.027 0.000 2.223 93 W HA 0.080 4.738 4.660 -0.003 0.000 0.334 93 W C -1.722 174.838 176.519 0.067 0.000 1.334 93 W CA -1.173 56.210 57.345 0.063 0.000 1.246 93 W CB 0.941 30.489 29.460 0.146 0.000 1.184 93 W HN 0.537 nan 8.180 nan 0.000 0.563 94 P HA 0.107 nan 4.420 nan 0.000 0.275 94 P C -0.599 176.435 177.300 -0.444 0.000 1.310 94 P CA 0.567 63.038 63.100 -1.048 0.000 0.904 94 P CB 0.562 31.206 31.700 -1.760 0.000 1.381 95 N N -1.246 117.310 118.700 -0.240 0.000 2.261 95 N HA 0.133 4.871 4.740 -0.003 0.000 0.241 95 N C -0.764 174.717 175.510 -0.049 0.000 1.374 95 N CA -0.358 52.606 53.050 -0.144 0.000 0.802 95 N CB -0.020 38.362 38.487 -0.175 0.000 1.339 95 N HN -0.210 nan 8.380 nan 0.000 0.498 96 D N -0.092 120.326 120.400 0.031 0.000 2.477 96 D HA 0.450 5.088 4.640 -0.003 0.000 0.234 96 D C -0.697 175.720 176.300 0.195 0.000 1.048 96 D CA -0.520 53.554 54.000 0.125 0.000 0.959 96 D CB 2.939 43.906 40.800 0.278 0.000 1.408 96 D HN -0.158 nan 8.370 nan 0.000 0.496 97 V N 1.687 121.710 119.914 0.181 0.000 2.459 97 V HA 0.372 4.491 4.120 -0.003 0.000 0.295 97 V C -0.991 175.285 176.094 0.303 0.000 1.029 97 V CA -0.543 61.875 62.300 0.197 0.000 0.874 97 V CB 0.868 32.709 31.823 0.030 0.000 0.985 97 V HN 0.410 nan 8.190 nan 0.000 0.438 98 Y N 3.375 123.765 120.300 0.150 0.000 2.570 98 Y HA 0.652 5.200 4.550 -0.004 0.000 0.345 98 Y C -0.655 175.446 175.900 0.335 0.000 1.014 98 Y CA -1.472 56.741 58.100 0.188 0.000 1.063 98 Y CB 2.154 40.650 38.460 0.059 0.000 1.272 98 Y HN 0.588 nan 8.280 nan 0.000 0.477 99 F N 3.491 123.599 119.950 0.263 0.000 2.434 99 F HA 0.434 4.959 4.527 -0.004 0.000 0.355 99 F C 0.116 175.970 175.800 0.090 0.000 1.115 99 F CA -0.732 57.320 58.000 0.087 0.000 1.010 99 F CB 0.156 39.151 39.000 -0.008 0.000 1.234 99 F HN 0.830 nan 8.300 nan 0.000 0.439 100 Q N 2.076 121.599 119.800 -0.462 0.000 1.786 100 Q HA -0.280 4.058 4.340 -0.003 0.000 0.369 100 Q C 0.347 176.350 176.000 0.004 0.000 0.796 100 Q CA 1.884 57.493 55.803 -0.323 0.000 0.877 100 Q CB -0.776 27.671 28.738 -0.485 0.000 3.276 100 Q HN 0.657 nan 8.270 nan 0.000 0.718 101 E N 1.420 121.662 120.200 0.070 0.000 2.463 101 E HA 0.138 4.486 4.350 -0.003 0.000 0.193 101 E C -0.498 176.309 176.600 0.345 0.000 1.041 101 E CA 0.414 56.952 56.400 0.230 0.000 0.879 101 E CB 0.348 30.147 29.700 0.165 0.000 0.997 101 E HN 0.196 nan 8.360 nan 0.000 0.478 102 K N 1.286 121.814 120.400 0.213 0.000 2.221 102 K HA 0.293 4.611 4.320 -0.003 0.000 0.258 102 K C -0.049 176.312 176.600 -0.398 0.000 0.944 102 K CA -0.615 55.666 56.287 -0.010 0.000 0.823 102 K CB 2.356 34.893 32.500 0.060 0.000 1.113 102 K HN -0.193 nan 8.250 nan 0.000 0.431 103 K N 2.160 122.065 120.400 -0.826 0.000 2.368 103 K HA 0.066 4.384 4.320 -0.003 0.000 0.282 103 K C 0.185 176.601 176.600 -0.306 0.000 1.035 103 K CA -0.091 55.621 56.287 -0.957 0.000 0.973 103 K CB 1.025 33.052 32.500 -0.788 0.000 0.957 103 K HN 0.430 nan 8.250 nan 0.000 0.474 104 V N 2.211 122.025 119.914 -0.167 0.000 3.455 104 V HA 0.129 4.247 4.120 -0.003 0.000 0.250 104 V C -0.323 175.717 176.094 -0.091 0.000 1.230 104 V CA 0.714 62.982 62.300 -0.054 0.000 1.105 104 V CB 1.010 32.864 31.823 0.052 0.000 0.850 104 V HN 0.799 nan 8.190 nan 0.000 0.461 105 S N -0.942 114.700 115.700 -0.096 0.000 2.541 105 S HA 0.749 5.217 4.470 -0.003 0.000 0.271 105 S C -0.393 174.171 174.600 -0.060 0.000 1.133 105 S CA 0.089 58.235 58.200 -0.090 0.000 0.876 105 S CB 1.630 64.757 63.200 -0.123 0.000 1.105 105 S HN 0.598 nan 8.310 nan 0.000 0.470 106 G N 1.617 110.379 108.800 -0.063 0.000 2.452 106 G HA2 0.652 4.610 3.960 -0.003 0.000 0.324 106 G HA3 0.652 4.610 3.960 -0.003 0.000 0.324 106 G C -1.470 173.369 174.900 -0.103 0.000 1.214 106 G CA -0.526 44.539 45.100 -0.058 0.000 0.947 106 G HN 0.796 nan 8.290 nan 0.000 0.478 107 V N 2.188 122.039 119.914 -0.104 0.000 2.540 107 V HA 0.625 4.743 4.120 -0.003 0.000 0.302 107 V C -0.748 175.253 176.094 -0.154 0.000 1.035 107 V CA -0.765 61.447 62.300 -0.147 0.000 0.873 107 V CB 1.579 33.326 31.823 -0.127 0.000 0.992 107 V HN 0.664 nan 8.190 nan 0.000 0.428 108 L N 5.377 126.487 121.223 -0.190 0.000 2.438 108 L HA 0.716 5.054 4.340 -0.003 0.000 0.270 108 L C -0.926 175.819 176.870 -0.208 0.000 0.972 108 L CA 0.141 54.873 54.840 -0.180 0.000 0.831 108 L CB 1.663 43.623 42.059 -0.166 0.000 1.273 108 L HN 0.767 nan 8.230 nan 0.000 0.405 109 C N 3.674 122.866 119.300 -0.180 0.000 2.301 109 C HA 0.658 5.116 4.460 -0.003 0.000 0.323 109 C C -0.298 174.609 174.990 -0.140 0.000 1.265 109 C CA -0.730 58.181 59.018 -0.178 0.000 1.503 109 C CB 0.652 28.300 27.740 -0.153 0.000 2.195 109 C HN 0.768 nan 8.230 nan 0.000 0.477 110 E N 2.179 122.297 120.200 -0.137 0.000 2.222 110 E HA 0.487 4.835 4.350 -0.003 0.000 0.267 110 E C -1.174 175.379 176.600 -0.078 0.000 0.884 110 E CA -0.465 55.873 56.400 -0.103 0.000 0.764 110 E CB 1.761 31.397 29.700 -0.107 0.000 1.169 110 E HN 0.559 nan 8.360 nan 0.000 0.413 111 L N 2.307 123.496 121.223 -0.056 0.000 2.257 111 L HA 0.308 4.646 4.340 -0.003 0.000 0.290 111 L C -0.111 176.740 176.870 -0.032 0.000 1.044 111 L CA -0.307 54.513 54.840 -0.034 0.000 0.810 111 L CB 1.258 43.304 42.059 -0.022 0.000 1.193 111 L HN 0.377 nan 8.230 nan 0.000 0.425 112 S N 4.265 119.950 115.700 -0.025 0.000 2.733 112 S HA 0.403 4.871 4.470 -0.003 0.000 0.307 112 S C 0.120 174.715 174.600 -0.008 0.000 1.127 112 S CA -0.607 57.578 58.200 -0.024 0.000 1.097 112 S CB 0.357 63.535 63.200 -0.036 0.000 1.003 112 S HN 0.764 nan 8.310 nan 0.000 0.477 113 K N 2.584 122.980 120.400 -0.007 0.000 1.902 113 K HA -0.271 4.047 4.320 -0.003 0.000 0.144 113 K C 0.072 176.679 176.600 0.012 0.000 0.912 113 K CA 1.993 58.281 56.287 0.002 0.000 0.315 113 K CB -1.213 31.289 32.500 0.002 0.000 0.723 113 K HN 0.625 nan 8.250 nan 0.000 0.785 114 D N 1.666 122.078 120.400 0.021 0.000 2.349 114 D HA 0.116 4.754 4.640 -0.003 0.000 0.214 114 D C -0.571 175.764 176.300 0.058 0.000 1.063 114 D CA 0.525 54.546 54.000 0.036 0.000 0.847 114 D CB 0.365 41.185 40.800 0.033 0.000 0.933 114 D HN 0.171 nan 8.370 nan 0.000 0.513 115 K N -0.120 120.309 120.400 0.048 0.000 2.328 115 K HA 0.466 4.784 4.320 -0.003 0.000 0.246 115 K C -1.311 175.313 176.600 0.039 0.000 0.955 115 K CA -1.221 55.107 56.287 0.069 0.000 0.817 115 K CB 2.471 35.008 32.500 0.060 0.000 1.208 115 K HN -0.107 nan 8.250 nan 0.000 0.432 116 L N 3.484 124.736 121.223 0.048 0.000 2.324 116 L HA 0.447 4.785 4.340 -0.003 0.000 0.274 116 L C -1.388 175.448 176.870 -0.057 0.000 1.012 116 L CA -0.266 54.571 54.840 -0.006 0.000 0.859 116 L CB 0.501 42.570 42.059 0.017 0.000 1.224 116 L HN 0.540 nan 8.230 nan 0.000 0.429 117 I N 5.745 126.252 120.570 -0.104 0.000 2.312 117 I HA 0.347 4.515 4.170 -0.003 0.000 0.290 117 I C -0.424 175.515 176.117 -0.296 0.000 1.008 117 I CA -0.764 60.434 61.300 -0.169 0.000 1.226 117 I CB 1.557 39.483 38.000 -0.124 0.000 1.371 117 I HN 0.216 nan 8.210 nan 0.000 0.468 118 V N 5.585 125.183 119.914 -0.527 0.000 2.407 118 V HA 0.609 4.727 4.120 -0.003 0.000 0.278 118 V C 0.632 176.341 176.094 -0.643 0.000 1.037 118 V CA -0.374 61.507 62.300 -0.698 0.000 0.900 118 V CB 1.347 32.435 31.823 -1.224 0.000 0.983 118 V HN 0.894 nan 8.190 nan 0.000 0.459 119 G N 5.116 113.648 108.800 -0.446 0.000 2.530 119 G HA2 0.780 4.738 3.960 -0.003 0.000 0.316 119 G HA3 0.780 4.738 3.960 -0.003 0.000 0.316 119 G C -1.127 173.523 174.900 -0.417 0.000 1.298 119 G CA -0.460 44.406 45.100 -0.391 0.000 0.948 119 G HN 0.586 nan 8.290 nan 0.000 0.486 120 I N 1.255 121.462 120.570 -0.604 0.000 2.582 120 I HA 0.606 4.774 4.170 -0.003 0.000 0.292 120 I C 0.309 176.158 176.117 -0.446 0.000 1.066 120 I CA -0.916 60.026 61.300 -0.597 0.000 1.053 120 I CB 2.752 40.230 38.000 -0.871 0.000 1.241 120 I HN 0.602 nan 8.210 nan 0.000 0.421 121 G N 6.223 114.915 108.800 -0.180 0.000 2.542 121 G HA2 0.839 4.797 3.960 -0.003 0.000 0.311 121 G HA3 0.839 4.797 3.960 -0.003 0.000 0.311 121 G C -1.198 173.638 174.900 -0.106 0.000 1.298 121 G CA -0.420 44.668 45.100 -0.020 0.000 0.973 121 G HN 0.454 nan 8.290 nan 0.000 0.487 122 I N 1.420 121.875 120.570 -0.191 0.000 2.533 122 I HA 0.233 4.401 4.170 -0.003 0.000 0.290 122 I C -1.013 174.992 176.117 -0.187 0.000 1.056 122 I CA -1.134 60.074 61.300 -0.154 0.000 1.057 122 I CB 2.497 40.429 38.000 -0.114 0.000 1.240 122 I HN 0.255 nan 8.210 nan 0.000 0.423 123 N N 5.481 124.117 118.700 -0.107 0.000 2.482 123 N HA 0.190 4.928 4.740 -0.003 0.000 0.242 123 N C 0.576 176.071 175.510 -0.025 0.000 1.100 123 N CA -0.106 52.910 53.050 -0.056 0.000 0.946 123 N CB 1.803 40.289 38.487 -0.002 0.000 1.227 123 N HN 0.347 nan 8.380 nan 0.000 0.508 124 V N 1.967 121.869 119.914 -0.019 0.000 2.398 124 V HA 0.023 4.141 4.120 -0.003 0.000 0.236 124 V C 1.225 177.412 176.094 0.155 0.000 1.054 124 V CA 0.903 63.236 62.300 0.055 0.000 1.060 124 V CB 0.002 31.855 31.823 0.050 0.000 0.707 124 V HN 0.557 nan 8.190 nan 0.000 0.480 125 N N -0.317 118.447 118.700 0.107 0.000 2.187 125 N HA 0.150 4.888 4.740 -0.003 0.000 0.212 125 N C 0.197 175.690 175.510 -0.029 0.000 1.152 125 N CA -0.095 53.004 53.050 0.081 0.000 0.872 125 N CB 0.351 38.858 38.487 0.034 0.000 1.025 125 N HN 0.494 nan 8.380 nan 0.000 0.514 126 Q N 0.571 120.383 119.800 0.020 0.000 2.304 126 Q HA 0.062 4.400 4.340 -0.003 0.000 0.301 126 Q C 1.234 177.222 176.000 -0.020 0.000 1.063 126 Q CA 0.507 56.311 55.803 0.001 0.000 0.947 126 Q CB 1.019 29.783 28.738 0.044 0.000 1.201 126 Q HN -0.027 nan 8.270 nan 0.000 0.389 127 R N 1.318 121.771 120.500 -0.077 0.000 2.156 127 R HA 0.077 4.415 4.340 -0.003 0.000 0.207 127 R C -0.279 176.043 176.300 0.037 0.000 1.040 127 R CA 0.634 56.688 56.100 -0.077 0.000 1.013 127 R CB 0.555 30.763 30.300 -0.153 0.000 0.931 127 R HN 0.571 nan 8.270 nan 0.000 0.465 128 E N 1.306 121.523 120.200 0.029 0.000 2.114 128 E HA 0.324 4.673 4.350 -0.003 0.000 0.266 128 E C -0.449 176.181 176.600 0.049 0.000 0.896 128 E CA -0.320 56.105 56.400 0.043 0.000 0.750 128 E CB 1.684 31.400 29.700 0.027 0.000 1.121 128 E HN 0.087 nan 8.360 nan 0.000 0.413 129 I N 4.647 125.253 120.570 0.060 0.000 2.312 129 I HA 0.217 4.385 4.170 -0.003 0.000 0.290 129 I C -1.926 174.219 176.117 0.046 0.000 1.008 129 I CA -1.929 59.404 61.300 0.056 0.000 1.226 129 I CB 0.861 38.900 38.000 0.066 0.000 1.371 129 I HN 0.085 nan 8.210 nan 0.000 0.468 130 P HA -0.085 nan 4.420 nan 0.000 0.270 130 P C 0.540 177.860 177.300 0.034 0.000 1.216 130 P CA 0.068 63.188 63.100 0.032 0.000 0.788 130 P CB 0.748 32.464 31.700 0.027 0.000 0.883 131 E N 0.619 120.837 120.200 0.030 0.000 2.216 131 E HA -0.164 4.184 4.350 -0.003 0.000 0.192 131 E C 1.571 178.189 176.600 0.030 0.000 0.988 131 E CA 0.994 57.413 56.400 0.031 0.000 0.834 131 E CB -0.197 29.519 29.700 0.027 0.000 0.772 131 E HN 0.383 nan 8.360 nan 0.000 0.479 132 E N -0.212 120.005 120.200 0.028 0.000 2.285 132 E HA -0.049 4.300 4.350 -0.003 0.000 0.194 132 E C 1.687 178.306 176.600 0.032 0.000 0.997 132 E CA 1.189 57.605 56.400 0.027 0.000 0.845 132 E CB -0.025 29.688 29.700 0.022 0.000 0.782 132 E HN 0.592 nan 8.360 nan 0.000 0.491 133 I N -3.010 117.579 120.570 0.033 0.000 4.181 133 I HA 0.267 4.435 4.170 -0.003 0.000 0.331 133 I C 1.780 177.921 176.117 0.040 0.000 1.312 133 I CA -0.037 61.284 61.300 0.035 0.000 1.146 133 I CB 0.023 38.040 38.000 0.029 0.000 1.074 133 I HN -0.114 nan 8.210 nan 0.000 0.402 134 K N 3.065 123.490 120.400 0.042 0.000 2.189 134 K HA -0.276 4.042 4.320 -0.003 0.000 0.207 134 K C 1.589 178.222 176.600 0.054 0.000 1.046 134 K CA 2.626 58.943 56.287 0.049 0.000 0.928 134 K CB -0.477 32.051 32.500 0.048 0.000 0.720 134 K HN 0.719 nan 8.250 nan 0.000 0.458 135 D N -0.034 120.399 120.400 0.055 0.000 2.323 135 D HA -0.148 4.490 4.640 -0.003 0.000 0.209 135 D C 1.524 177.871 176.300 0.078 0.000 0.973 135 D CA 0.720 54.759 54.000 0.064 0.000 0.874 135 D CB -0.043 40.794 40.800 0.061 0.000 0.930 135 D HN 0.615 nan 8.370 nan 0.000 0.521 136 R N 0.024 120.564 120.500 0.067 0.000 2.509 136 R HA 0.561 4.899 4.340 -0.003 0.000 0.297 136 R C 0.047 176.342 176.300 -0.007 0.000 0.951 136 R CA -0.332 55.811 56.100 0.071 0.000 1.103 136 R CB 0.776 31.129 30.300 0.089 0.000 1.283 136 R HN 0.051 nan 8.270 nan 0.000 0.534 137 A N 0.399 123.219 122.820 -0.001 0.000 2.515 137 A HA 0.692 5.010 4.320 -0.003 0.000 0.298 137 A C -1.002 176.592 177.584 0.018 0.000 1.059 137 A CA -0.528 51.491 52.037 -0.030 0.000 0.698 137 A CB 2.324 21.315 19.000 -0.015 0.000 1.289 137 A HN 0.126 nan 8.150 nan 0.000 0.404 138 T N -0.595 113.972 114.554 0.021 0.000 2.681 138 T HA 0.847 5.195 4.350 -0.003 0.000 0.296 138 T C -0.652 174.091 174.700 0.071 0.000 1.157 138 T CA 0.426 62.569 62.100 0.072 0.000 1.025 138 T CB 1.658 70.599 68.868 0.122 0.000 1.441 138 T HN 1.908 nan 8.240 nan 0.000 0.504 139 T N -0.334 114.278 114.554 0.097 0.000 2.864 139 T HA 0.533 4.881 4.350 -0.003 0.000 0.299 139 T C 1.260 176.028 174.700 0.114 0.000 1.166 139 T CA -0.885 61.275 62.100 0.101 0.000 1.007 139 T CB 0.875 69.826 68.868 0.139 0.000 1.219 139 T HN 0.440 nan 8.240 nan 0.000 0.506 140 L N -0.115 121.176 121.223 0.113 0.000 2.131 140 L HA -0.003 4.335 4.340 -0.003 0.000 0.210 140 L C 2.383 179.403 176.870 0.250 0.000 1.092 140 L CA 1.441 56.351 54.840 0.117 0.000 0.759 140 L CB -0.683 41.379 42.059 0.005 0.000 0.903 140 L HN 0.757 nan 8.230 nan 0.000 0.435 141 Y N 1.438 121.847 120.300 0.181 0.000 2.145 141 Y HA -0.325 4.223 4.550 -0.003 0.000 0.286 141 Y C 2.616 178.575 175.900 0.098 0.000 1.145 141 Y CA 2.114 60.308 58.100 0.157 0.000 1.148 141 Y CB -0.115 38.406 38.460 0.102 0.000 0.981 141 Y HN 0.199 nan 8.280 nan 0.000 0.507 142 E N 0.290 120.537 120.200 0.078 0.000 2.077 142 E HA -0.182 4.166 4.350 -0.003 0.000 0.193 142 E C 1.948 178.508 176.600 -0.067 0.000 0.989 142 E CA 2.088 58.482 56.400 -0.009 0.000 0.800 142 E CB -0.518 29.237 29.700 0.092 0.000 0.746 142 E HN 0.636 nan 8.360 nan 0.000 0.452 143 I N 0.086 120.619 120.570 -0.063 0.000 2.286 143 I HA -0.161 4.007 4.170 -0.003 0.000 0.245 143 I C 2.278 178.303 176.117 -0.152 0.000 1.104 143 I CA 1.645 62.838 61.300 -0.179 0.000 1.397 143 I CB -0.259 37.510 38.000 -0.385 0.000 1.072 143 I HN 0.300 nan 8.210 nan 0.000 0.417 144 T N -3.113 111.408 114.554 -0.055 0.000 2.990 144 T HA 0.296 4.644 4.350 -0.003 0.000 0.250 144 T C 1.590 176.246 174.700 -0.073 0.000 1.041 144 T CA 0.486 62.598 62.100 0.020 0.000 1.010 144 T CB 0.724 69.778 68.868 0.309 0.000 1.003 144 T HN 0.451 nan 8.240 nan 0.000 0.499 145 G N 1.471 110.119 108.800 -0.254 0.000 2.148 145 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.254 145 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.254 145 G C -0.142 174.523 174.900 -0.391 0.000 0.981 145 G CA 0.432 45.260 45.100 -0.453 0.000 0.670 145 G HN 0.732 nan 8.290 nan 0.000 0.528 146 K N 0.020 120.290 120.400 -0.217 0.000 2.385 146 K HA 0.516 4.834 4.320 -0.003 0.000 0.248 146 K C -1.045 175.521 176.600 -0.056 0.000 0.955 146 K CA -1.082 55.095 56.287 -0.183 0.000 0.816 146 K CB 1.688 33.915 32.500 -0.454 0.000 1.250 146 K HN 0.047 nan 8.250 nan 0.000 0.434 147 D N 0.571 120.909 120.400 -0.103 0.000 2.264 147 D HA 0.256 4.894 4.640 -0.003 0.000 0.249 147 D C -0.877 175.201 176.300 -0.371 0.000 1.070 147 D CA 0.093 54.072 54.000 -0.035 0.000 0.912 147 D CB 0.877 41.661 40.800 -0.027 0.000 1.193 147 D HN 0.224 nan 8.370 nan 0.000 0.427 148 W N 0.509 121.844 121.300 0.059 0.000 2.819 148 W HA 0.155 4.813 4.660 -0.003 0.000 0.337 148 W C 0.217 176.745 176.519 0.015 0.000 1.077 148 W CA -0.848 56.515 57.345 0.030 0.000 1.226 148 W CB 0.918 30.394 29.460 0.025 0.000 1.419 148 W HN 0.138 nan 8.180 nan 0.000 0.502 149 D N 2.826 123.359 120.400 0.221 0.000 2.363 149 D HA 0.032 4.670 4.640 -0.003 0.000 0.263 149 D C 1.198 177.584 176.300 0.143 0.000 1.258 149 D CA 0.405 54.478 54.000 0.121 0.000 0.907 149 D CB 0.853 41.700 40.800 0.077 0.000 1.107 149 D HN 0.460 nan 8.370 nan 0.000 0.495 150 R N 3.225 123.804 120.500 0.131 0.000 2.120 150 R HA -0.166 4.173 4.340 -0.003 0.000 0.234 150 R C 2.097 178.520 176.300 0.206 0.000 1.123 150 R CA 1.090 57.287 56.100 0.161 0.000 0.975 150 R CB 0.100 30.522 30.300 0.203 0.000 0.866 150 R HN 0.434 nan 8.270 nan 0.000 0.446 151 K N 0.759 121.275 120.400 0.194 0.000 2.097 151 K HA -0.134 4.184 4.320 -0.003 0.000 0.205 151 K C 1.652 178.312 176.600 0.100 0.000 1.050 151 K CA 1.173 57.599 56.287 0.233 0.000 0.938 151 K CB 0.236 32.750 32.500 0.023 0.000 0.718 151 K HN -0.005 nan 8.250 nan 0.000 0.442 152 E N 0.538 120.777 120.200 0.065 0.000 2.106 152 E HA -0.134 4.214 4.350 -0.003 0.000 0.192 152 E C 2.103 178.709 176.600 0.011 0.000 0.984 152 E CA 0.879 57.304 56.400 0.041 0.000 0.806 152 E CB -0.248 29.492 29.700 0.066 0.000 0.750 152 E HN 0.141 nan 8.360 nan 0.000 0.458 153 V N 1.609 121.533 119.914 0.017 0.000 2.295 153 V HA -0.242 3.876 4.120 -0.003 0.000 0.246 153 V C 2.484 178.507 176.094 -0.118 0.000 1.049 153 V CA 1.538 63.807 62.300 -0.051 0.000 1.024 153 V CB -0.572 31.225 31.823 -0.043 0.000 0.648 153 V HN 0.170 nan 8.190 nan 0.000 0.447 154 L N -0.111 121.030 121.223 -0.136 0.000 1.989 154 L HA -0.177 4.161 4.340 -0.003 0.000 0.211 154 L C 2.243 178.916 176.870 -0.330 0.000 1.071 154 L CA 2.002 56.636 54.840 -0.343 0.000 0.749 154 L CB -0.608 41.243 42.059 -0.346 0.000 0.890 154 L HN 0.207 nan 8.230 nan 0.000 0.431 155 L N -0.593 120.526 121.223 -0.174 0.000 2.042 155 L HA -0.240 4.098 4.340 -0.003 0.000 0.210 155 L C 2.636 179.434 176.870 -0.120 0.000 1.076 155 L CA 1.596 56.356 54.840 -0.134 0.000 0.749 155 L CB -0.699 41.332 42.059 -0.047 0.000 0.893 155 L HN 0.290 nan 8.230 nan 0.000 0.432 156 K N 0.229 120.570 120.400 -0.098 0.000 2.025 156 K HA -0.109 4.209 4.320 -0.003 0.000 0.207 156 K C 1.873 178.416 176.600 -0.096 0.000 1.049 156 K CA 1.365 57.607 56.287 -0.075 0.000 0.933 156 K CB -0.451 32.010 32.500 -0.064 0.000 0.714 156 K HN 0.025 nan 8.250 nan 0.000 0.438 157 V N 1.213 121.043 119.914 -0.140 0.000 2.295 157 V HA -0.247 3.871 4.120 -0.003 0.000 0.246 157 V C 2.314 178.319 176.094 -0.149 0.000 1.049 157 V CA 1.847 64.073 62.300 -0.123 0.000 1.024 157 V CB -0.456 31.302 31.823 -0.109 0.000 0.648 157 V HN 0.283 nan 8.190 nan 0.000 0.447 158 L N -0.183 120.859 121.223 -0.302 0.000 2.042 158 L HA -0.234 4.104 4.340 -0.003 0.000 0.210 158 L C 2.593 179.430 176.870 -0.054 0.000 1.076 158 L CA 2.036 56.631 54.840 -0.408 0.000 0.749 158 L CB -0.659 40.976 42.059 -0.706 0.000 0.893 158 L HN 0.339 nan 8.230 nan 0.000 0.432 159 K N 0.121 120.502 120.400 -0.031 0.000 2.097 159 K HA -0.216 4.102 4.320 -0.003 0.000 0.205 159 K C 2.327 178.951 176.600 0.040 0.000 1.050 159 K CA 1.111 57.419 56.287 0.035 0.000 0.938 159 K CB 0.117 32.624 32.500 0.013 0.000 0.718 159 K HN -0.023 nan 8.250 nan 0.000 0.442 160 R N 0.993 121.501 120.500 0.012 0.000 2.073 160 R HA 0.076 4.414 4.340 -0.003 0.000 0.229 160 R C 2.025 178.348 176.300 0.039 0.000 1.120 160 R CA 1.199 57.312 56.100 0.023 0.000 0.967 160 R CB -0.389 29.911 30.300 -0.001 0.000 0.862 160 R HN 0.242 nan 8.270 nan 0.000 0.436 161 I N -0.152 120.443 120.570 0.042 0.000 2.163 161 I HA -0.318 3.850 4.170 -0.003 0.000 0.243 161 I C 1.990 178.172 176.117 0.107 0.000 1.085 161 I CA 1.524 62.867 61.300 0.072 0.000 1.347 161 I CB -0.285 37.769 38.000 0.089 0.000 1.044 161 I HN 0.141 nan 8.210 nan 0.000 0.408 162 S N 0.083 115.867 115.700 0.140 0.000 2.359 162 S HA -0.284 4.184 4.470 -0.003 0.000 0.224 162 S C 1.938 176.593 174.600 0.091 0.000 1.035 162 S CA 1.861 60.117 58.200 0.094 0.000 1.018 162 S CB -0.323 62.929 63.200 0.087 0.000 0.876 162 S HN 0.488 nan 8.310 nan 0.000 0.448 163 E N 1.171 121.428 120.200 0.094 0.000 2.047 163 E HA -0.160 4.188 4.350 -0.003 0.000 0.191 163 E C 1.710 178.410 176.600 0.166 0.000 0.987 163 E CA 1.156 57.623 56.400 0.111 0.000 0.799 163 E CB -0.054 29.703 29.700 0.095 0.000 0.752 163 E HN 0.315 nan 8.360 nan 0.000 0.449 164 N N 0.415 119.204 118.700 0.148 0.000 2.188 164 N HA -0.099 4.639 4.740 -0.003 0.000 0.184 164 N C 1.926 177.583 175.510 0.246 0.000 1.018 164 N CA 0.774 53.927 53.050 0.173 0.000 0.858 164 N CB -0.124 38.294 38.487 -0.115 0.000 0.989 164 N HN 0.260 nan 8.380 nan 0.000 0.426 165 L N 0.905 122.259 121.223 0.218 0.000 2.141 165 L HA -0.079 4.259 4.340 -0.003 0.000 0.209 165 L C 2.455 179.556 176.870 0.386 0.000 1.094 165 L CA 0.932 55.991 54.840 0.366 0.000 0.763 165 L CB -0.268 41.937 42.059 0.244 0.000 0.908 165 L HN 0.174 nan 8.230 nan 0.000 0.437 166 K N 1.064 121.618 120.400 0.258 0.000 2.025 166 K HA -0.237 4.081 4.320 -0.003 0.000 0.207 166 K C 2.233 178.970 176.600 0.227 0.000 1.049 166 K CA 1.516 57.918 56.287 0.191 0.000 0.933 166 K CB 0.044 32.620 32.500 0.126 0.000 0.714 166 K HN 0.052 nan 8.250 nan 0.000 0.438 167 K N -0.286 120.291 120.400 0.296 0.000 2.148 167 K HA -0.153 4.165 4.320 -0.003 0.000 0.204 167 K C 2.022 178.885 176.600 0.437 0.000 1.050 167 K CA 0.994 57.462 56.287 0.302 0.000 0.942 167 K CB -0.208 32.470 32.500 0.298 0.000 0.724 167 K HN 0.108 nan 8.250 nan 0.000 0.446 168 F N 2.153 122.371 119.950 0.447 0.000 2.146 168 F HA -0.069 4.456 4.527 -0.004 0.000 0.298 168 F C 1.532 177.488 175.800 0.262 0.000 1.096 168 F CA 1.435 59.744 58.000 0.515 0.000 1.275 168 F CB -0.192 39.121 39.000 0.522 0.000 1.008 168 F HN -0.061 nan 8.300 nan 0.000 0.480 169 K N 0.075 120.569 120.400 0.157 0.000 2.097 169 K HA -0.145 4.173 4.320 -0.003 0.000 0.205 169 K C 1.913 178.485 176.600 -0.046 0.000 1.050 169 K CA 1.712 57.922 56.287 -0.128 0.000 0.938 169 K CB -0.166 32.259 32.500 -0.126 0.000 0.718 169 K HN 0.394 nan 8.250 nan 0.000 0.442 170 E N 0.185 120.416 120.200 0.053 0.000 2.122 170 E HA -0.055 4.293 4.350 -0.003 0.000 0.190 170 E C 1.357 177.986 176.600 0.049 0.000 0.977 170 E CA 0.711 57.134 56.400 0.038 0.000 0.820 170 E CB 0.343 30.074 29.700 0.051 0.000 0.770 170 E HN 0.100 nan 8.360 nan 0.000 0.462 171 K N 0.305 120.764 120.400 0.099 0.000 4.493 171 K HA 0.296 4.614 4.320 -0.003 0.000 0.206 171 K C 0.910 177.601 176.600 0.153 0.000 1.105 171 K CA 0.315 56.656 56.287 0.089 0.000 1.928 171 K CB 0.216 32.745 32.500 0.049 0.000 2.779 171 K HN 0.093 nan 8.250 nan 0.000 0.614 172 S N -1.377 114.464 115.700 0.235 0.000 2.703 172 S HA 0.245 4.713 4.470 -0.003 0.000 0.273 172 S C 0.406 175.313 174.600 0.511 0.000 1.178 172 S CA -0.663 57.770 58.200 0.388 0.000 0.838 172 S CB 0.085 63.428 63.200 0.239 0.000 1.178 172 S HN 0.276 nan 8.310 nan 0.000 0.494 173 F N 1.891 122.104 119.950 0.439 0.000 2.269 173 F HA 0.173 4.699 4.527 -0.002 0.000 0.301 173 F C 2.066 177.931 175.800 0.108 0.000 1.082 173 F CA 1.557 59.704 58.000 0.246 0.000 1.360 173 F CB -0.423 38.712 39.000 0.225 0.000 1.041 173 F HN 0.670 nan 8.300 nan 0.000 0.512 174 K N -0.061 120.392 120.400 0.088 0.000 2.360 174 K HA -0.174 4.144 4.320 -0.003 0.000 0.201 174 K C 1.635 178.101 176.600 -0.224 0.000 1.046 174 K CA 1.124 57.375 56.287 -0.060 0.000 0.940 174 K CB -0.145 32.364 32.500 0.016 0.000 0.748 174 K HN 0.272 nan 8.250 nan 0.000 0.465 175 E N -0.515 119.470 120.200 -0.358 0.000 2.358 175 E HA -0.065 4.283 4.350 -0.003 0.000 0.195 175 E C 1.089 177.187 176.600 -0.837 0.000 1.010 175 E CA 0.925 56.955 56.400 -0.616 0.000 0.856 175 E CB 0.159 29.362 29.700 -0.829 0.000 0.795 175 E HN 0.330 nan 8.360 nan 0.000 0.504 176 F N -0.040 119.685 119.950 -0.376 0.000 2.740 176 F HA 0.247 4.772 4.527 -0.003 0.000 0.304 176 F C 2.067 177.516 175.800 -0.585 0.000 1.098 176 F CA -0.413 57.315 58.000 -0.454 0.000 1.258 176 F CB 0.001 38.696 39.000 -0.509 0.000 1.061 176 F HN -0.162 nan 8.300 nan 0.000 0.598 177 K N 1.198 121.184 120.400 -0.690 0.000 2.015 177 K HA -0.193 4.125 4.320 -0.003 0.000 0.216 177 K C 2.331 178.831 176.600 -0.167 0.000 1.052 177 K CA 2.030 58.013 56.287 -0.508 0.000 0.937 177 K CB -0.814 31.520 32.500 -0.277 0.000 0.719 177 K HN 0.358 nan 8.250 nan 0.000 0.446 178 G N 0.885 109.606 108.800 -0.131 0.000 2.418 178 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.217 178 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.217 178 G C 1.313 176.189 174.900 -0.040 0.000 1.158 178 G CA 0.974 46.035 45.100 -0.064 0.000 0.771 178 G HN 0.341 nan 8.290 nan 0.000 0.545 179 K N -0.145 120.230 120.400 -0.043 0.000 2.097 179 K HA 0.078 4.397 4.320 -0.003 0.000 0.205 179 K C 2.423 179.033 176.600 0.017 0.000 1.050 179 K CA 0.795 57.082 56.287 -0.000 0.000 0.938 179 K CB -0.201 32.318 32.500 0.032 0.000 0.718 179 K HN 0.323 nan 8.250 nan 0.000 0.442 180 I N 1.322 121.898 120.570 0.009 0.000 2.226 180 I HA -0.261 3.907 4.170 -0.003 0.000 0.245 180 I C 2.058 178.211 176.117 0.060 0.000 1.100 180 I CA 1.401 62.730 61.300 0.048 0.000 1.374 180 I CB -0.221 37.826 38.000 0.078 0.000 1.057 180 I HN 0.207 nan 8.210 nan 0.000 0.413 181 E N 0.581 120.808 120.200 0.044 0.000 2.110 181 E HA -0.205 4.143 4.350 -0.003 0.000 0.193 181 E C 2.212 178.823 176.600 0.018 0.000 0.988 181 E CA 1.688 58.110 56.400 0.037 0.000 0.804 181 E CB -0.131 29.582 29.700 0.022 0.000 0.745 181 E HN 0.519 nan 8.360 nan 0.000 0.458 182 S N 0.336 116.044 115.700 0.013 0.000 2.474 182 S HA -0.051 4.418 4.470 -0.003 0.000 0.235 182 S C 0.891 175.499 174.600 0.013 0.000 0.997 182 S CA 0.541 58.745 58.200 0.008 0.000 0.949 182 S CB 0.066 63.270 63.200 0.006 0.000 0.766 182 S HN 0.004 nan 8.310 nan 0.000 0.517 186 Y N 1.120 121.379 120.300 -0.068 0.000 4.936 186 Y HA -0.231 4.317 4.550 -0.004 0.000 0.266 186 Y C 0.171 176.009 175.900 -0.104 0.000 0.909 186 Y CA 0.378 58.427 58.100 -0.085 0.000 1.828 186 Y CB -2.164 36.237 38.460 -0.097 0.000 1.283 186 Y HN 0.485 nan 8.280 nan 0.000 0.511 187 L N 1.478 122.723 121.223 0.037 0.000 2.578 187 L HA 0.404 4.742 4.340 -0.003 0.000 0.279 187 L C 1.459 178.318 176.870 -0.018 0.000 1.227 187 L CA 1.958 56.788 54.840 -0.017 0.000 0.900 187 L CB 0.575 42.621 42.059 -0.021 0.000 1.144 187 L HN 0.701 nan 8.230 nan 0.000 0.496 188 G N 2.273 111.045 108.800 -0.046 0.000 2.245 188 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.264 188 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.264 188 G C 0.395 175.266 174.900 -0.048 0.000 0.985 188 G CA 0.383 45.456 45.100 -0.045 0.000 0.625 188 G HN 0.641 nan 8.290 nan 0.000 0.536 189 E N 0.637 120.812 120.200 -0.042 0.000 2.318 189 E HA 0.478 4.826 4.350 -0.003 0.000 0.265 189 E C 0.001 176.538 176.600 -0.105 0.000 1.069 189 E CA -0.630 55.736 56.400 -0.057 0.000 0.893 189 E CB 1.069 30.751 29.700 -0.030 0.000 1.076 189 E HN 0.279 nan 8.360 nan 0.000 0.414 190 E N 0.950 121.083 120.200 -0.111 0.000 2.289 190 E HA 0.231 4.579 4.350 -0.003 0.000 0.278 190 E C -0.784 175.716 176.600 -0.166 0.000 1.032 190 E CA -0.315 56.013 56.400 -0.121 0.000 0.854 190 E CB 0.781 30.428 29.700 -0.089 0.000 1.046 190 E HN 0.328 nan 8.360 nan 0.000 0.409 191 V N 0.827 120.639 119.914 -0.171 0.000 3.160 191 V HA 0.740 4.858 4.120 -0.003 0.000 0.310 191 V C -1.151 174.915 176.094 -0.046 0.000 1.181 191 V CA -1.115 61.083 62.300 -0.169 0.000 1.047 191 V CB 1.990 33.654 31.823 -0.265 0.000 1.068 191 V HN 0.687 nan 8.190 nan 0.000 0.441 192 K N 1.539 121.980 120.400 0.068 0.000 2.426 192 K HA 0.664 4.982 4.320 -0.003 0.000 0.251 192 K C -1.514 175.259 176.600 0.287 0.000 0.941 192 K CA -0.869 55.500 56.287 0.137 0.000 0.808 192 K CB 2.864 35.397 32.500 0.056 0.000 1.265 192 K HN 0.742 nan 8.250 nan 0.000 0.432 193 L N 4.148 125.510 121.223 0.230 0.000 2.342 193 L HA 0.192 4.530 4.340 -0.003 0.000 0.285 193 L C 0.263 177.143 176.870 0.016 0.000 1.095 193 L CA -0.896 53.987 54.840 0.071 0.000 0.843 193 L CB 0.580 42.648 42.059 0.016 0.000 1.201 193 L HN 0.683 nan 8.230 nan 0.000 0.445 194 L N 5.740 126.963 121.223 -0.001 0.000 2.706 194 L HA 0.011 4.349 4.340 -0.003 0.000 0.282 194 L C 1.185 178.050 176.870 -0.008 0.000 1.219 194 L CA 1.243 56.087 54.840 0.006 0.000 0.935 194 L CB 0.094 42.157 42.059 0.007 0.000 1.204 194 L HN 0.941 nan 8.230 nan 0.000 0.491 195 G N 3.081 111.883 108.800 0.003 0.000 2.225 195 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.254 195 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.254 195 G C 0.093 174.994 174.900 0.001 0.000 0.988 195 G CA 0.375 45.474 45.100 -0.000 0.000 0.625 195 G HN 0.674 nan 8.290 nan 0.000 0.527 196 E N 0.602 120.805 120.200 0.005 0.000 2.546 196 E HA 0.540 4.888 4.350 -0.003 0.000 0.227 196 E C 1.337 177.948 176.600 0.019 0.000 1.009 196 E CA 0.208 56.614 56.400 0.010 0.000 0.813 196 E CB 0.445 30.151 29.700 0.009 0.000 1.269 196 E HN 0.337 nan 8.360 nan 0.000 0.432 197 G N 2.179 110.988 108.800 0.014 0.000 2.499 197 G HA2 -0.360 3.598 3.960 -0.003 0.000 0.221 197 G HA3 -0.360 3.598 3.960 -0.003 0.000 0.221 197 G C 1.442 176.352 174.900 0.016 0.000 1.109 197 G CA 0.937 46.046 45.100 0.014 0.000 0.749 197 G HN 0.370 nan 8.290 nan 0.000 0.568 198 K N -0.264 120.145 120.400 0.016 0.000 1.991 198 K HA 0.022 4.340 4.320 -0.003 0.000 0.207 198 K C 0.779 177.392 176.600 0.022 0.000 1.045 198 K CA 0.354 56.650 56.287 0.016 0.000 0.937 198 K CB -0.143 32.365 32.500 0.014 0.000 0.720 198 K HN 0.106 nan 8.250 nan 0.000 0.438 199 I N 2.827 123.418 120.570 0.035 0.000 2.483 199 I HA -0.010 4.159 4.170 -0.003 0.000 0.291 199 I C 0.127 176.282 176.117 0.063 0.000 1.112 199 I CA 0.806 62.138 61.300 0.053 0.000 1.350 199 I CB -0.032 38.018 38.000 0.084 0.000 1.419 199 I HN 0.221 nan 8.210 nan 0.000 0.523 200 T N 3.957 118.529 114.554 0.030 0.000 2.916 200 T HA 0.816 5.164 4.350 -0.003 0.000 0.305 200 T C -0.313 174.374 174.700 -0.023 0.000 1.119 200 T CA -0.065 62.041 62.100 0.010 0.000 1.008 200 T CB 1.908 70.777 68.868 0.001 0.000 1.129 200 T HN 0.957 nan 8.240 nan 0.000 0.480 201 G N 2.299 111.066 108.800 -0.055 0.000 2.327 201 G HA2 0.322 4.280 3.960 -0.003 0.000 0.291 201 G HA3 0.322 4.280 3.960 -0.003 0.000 0.291 201 G C -1.672 173.159 174.900 -0.116 0.000 1.290 201 G CA -0.864 44.192 45.100 -0.074 0.000 0.857 201 G HN 0.771 nan 8.290 nan 0.000 0.520 202 K N 0.088 120.423 120.400 -0.109 0.000 2.297 202 K HA 0.507 4.825 4.320 -0.003 0.000 0.286 202 K C -0.336 176.162 176.600 -0.170 0.000 1.053 202 K CA -0.669 55.543 56.287 -0.124 0.000 0.940 202 K CB 0.957 33.404 32.500 -0.088 0.000 1.019 202 K HN 0.467 nan 8.250 nan 0.000 0.475 203 L N 7.180 128.273 121.223 -0.216 0.000 2.407 203 L HA 0.061 4.400 4.340 -0.003 0.000 0.282 203 L C 0.506 177.271 176.870 -0.175 0.000 1.110 203 L CA 0.268 54.939 54.840 -0.281 0.000 0.863 203 L CB 0.962 42.815 42.059 -0.343 0.000 1.207 203 L HN 0.632 nan 8.230 nan 0.000 0.454 204 V N 2.676 122.497 119.914 -0.155 0.000 3.174 204 V HA 0.753 4.871 4.120 -0.003 0.000 0.254 204 V C 0.925 176.969 176.094 -0.083 0.000 1.120 204 V CA 0.815 63.055 62.300 -0.100 0.000 1.114 204 V CB -0.754 31.021 31.823 -0.079 0.000 0.756 204 V HN 0.971 nan 8.190 nan 0.000 0.467 205 G N -0.171 108.565 108.800 -0.106 0.000 2.368 205 G HA2 0.326 4.284 3.960 -0.003 0.000 0.269 205 G HA3 0.326 4.284 3.960 -0.003 0.000 0.269 205 G C -1.703 173.151 174.900 -0.077 0.000 1.291 205 G CA -0.552 44.508 45.100 -0.066 0.000 0.903 205 G HN 0.289 nan 8.290 nan 0.000 0.483 206 L N 0.989 122.213 121.223 0.002 0.000 2.333 206 L HA 0.679 5.017 4.340 -0.003 0.000 0.269 206 L C 1.047 177.959 176.870 0.069 0.000 1.010 206 L CA -0.844 54.022 54.840 0.044 0.000 0.818 206 L CB 2.096 44.272 42.059 0.195 0.000 1.306 206 L HN 0.848 nan 8.230 nan 0.000 0.430 207 S N -0.754 114.985 115.700 0.065 0.000 2.645 207 S HA 0.130 4.598 4.470 -0.003 0.000 0.266 207 S C 0.825 175.500 174.600 0.126 0.000 1.258 207 S CA -0.456 57.786 58.200 0.069 0.000 0.990 207 S CB 1.359 64.588 63.200 0.048 0.000 0.967 207 S HN 0.775 nan 8.310 nan 0.000 0.556 208 E N 1.100 121.369 120.200 0.116 0.000 2.130 208 E HA -0.232 4.116 4.350 -0.003 0.000 0.196 208 E C 1.742 178.428 176.600 0.144 0.000 0.998 208 E CA 1.609 58.104 56.400 0.158 0.000 0.806 208 E CB -0.208 29.561 29.700 0.115 0.000 0.738 208 E HN 0.809 nan 8.360 nan 0.000 0.459 209 K N -1.329 119.113 120.400 0.071 0.000 2.487 209 K HA 0.102 4.420 4.320 -0.003 0.000 0.192 209 K C 1.024 177.570 176.600 -0.090 0.000 1.027 209 K CA 0.741 57.029 56.287 0.002 0.000 1.054 209 K CB 0.493 33.009 32.500 0.026 0.000 0.824 209 K HN 0.185 nan 8.250 nan 0.000 0.510 210 G N 0.257 109.033 108.800 -0.039 0.000 2.159 210 G HA2 -0.209 3.749 3.960 -0.003 0.000 0.227 210 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.227 210 G C 0.299 175.360 174.900 0.267 0.000 0.986 210 G CA -0.367 44.724 45.100 -0.015 0.000 0.651 210 G HN 0.653 nan 8.290 nan 0.000 0.523 211 G N 0.039 108.951 108.800 0.187 0.000 2.476 211 G HA2 0.714 4.672 3.960 -0.003 0.000 0.269 211 G HA3 0.714 4.672 3.960 -0.003 0.000 0.269 211 G C 0.439 175.289 174.900 -0.083 0.000 1.195 211 G CA 0.611 45.825 45.100 0.190 0.000 0.843 211 G HN 1.522 nan 8.290 nan 0.000 0.545 212 A N 1.292 123.792 122.820 -0.533 0.000 2.409 212 A HA 0.584 4.902 4.320 -0.003 0.000 0.262 212 A C 0.106 177.478 177.584 -0.353 0.000 1.113 212 A CA -0.319 51.260 52.037 -0.763 0.000 0.790 212 A CB 0.260 18.444 19.000 -1.360 0.000 1.046 212 A HN 0.621 nan 8.150 nan 0.000 0.496 213 L N 3.891 124.951 121.223 -0.270 0.000 2.272 213 L HA 0.421 4.759 4.340 -0.003 0.000 0.289 213 L C -0.644 176.106 176.870 -0.199 0.000 1.032 213 L CA -0.489 54.249 54.840 -0.169 0.000 0.810 213 L CB 1.131 43.127 42.059 -0.106 0.000 1.205 213 L HN 0.494 nan 8.230 nan 0.000 0.422 214 I N 4.605 125.082 120.570 -0.155 0.000 2.406 214 I HA 0.240 4.408 4.170 -0.003 0.000 0.290 214 I C -0.286 175.774 176.117 -0.095 0.000 0.999 214 I CA -0.722 60.482 61.300 -0.159 0.000 1.124 214 I CB 1.964 39.882 38.000 -0.137 0.000 1.289 214 I HN 0.392 nan 8.210 nan 0.000 0.441 215 L N 7.899 129.066 121.223 -0.092 0.000 2.282 215 L HA 0.336 4.674 4.340 -0.003 0.000 0.287 215 L C 0.732 177.570 176.870 -0.053 0.000 1.075 215 L CA 0.238 55.041 54.840 -0.062 0.000 0.839 215 L CB 0.311 42.334 42.059 -0.059 0.000 1.219 215 L HN 0.826 nan 8.230 nan 0.000 0.434 216 T N 0.008 114.539 114.554 -0.038 0.000 2.849 216 T HA 0.305 4.653 4.350 -0.003 0.000 0.276 216 T C 0.984 175.670 174.700 -0.023 0.000 0.971 216 T CA -0.551 61.533 62.100 -0.028 0.000 0.949 216 T CB 0.766 69.624 68.868 -0.016 0.000 1.093 216 T HN 0.522 nan 8.240 nan 0.000 0.545 217 E N 0.539 120.728 120.200 -0.018 0.000 2.097 217 E HA -0.123 4.225 4.350 -0.003 0.000 0.196 217 E C 0.954 177.546 176.600 -0.013 0.000 1.000 217 E CA 1.232 57.623 56.400 -0.015 0.000 0.804 217 E CB -0.018 29.675 29.700 -0.012 0.000 0.740 217 E HN 0.629 nan 8.360 nan 0.000 0.454 218 E N 0.357 120.550 120.200 -0.011 0.000 2.434 218 E HA 0.297 4.645 4.350 -0.003 0.000 0.243 218 E C 0.474 177.068 176.600 -0.010 0.000 1.250 218 E CA 0.077 56.472 56.400 -0.009 0.000 1.568 218 E CB 0.124 29.820 29.700 -0.005 0.000 1.435 218 E HN 0.257 nan 8.360 nan 0.000 0.432 219 G N 0.696 109.488 108.800 -0.014 0.000 2.728 219 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.294 219 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.294 219 G C -0.265 174.624 174.900 -0.019 0.000 1.342 219 G CA -0.819 44.272 45.100 -0.015 0.000 0.866 219 G HN 0.200 nan 8.290 nan 0.000 0.534 220 I N 1.003 121.561 120.570 -0.021 0.000 2.634 220 I HA 0.369 4.537 4.170 -0.003 0.000 0.284 220 I C 0.882 176.988 176.117 -0.019 0.000 1.124 220 I CA 0.784 62.068 61.300 -0.026 0.000 1.417 220 I CB 0.985 38.969 38.000 -0.027 0.000 1.396 220 I HN 0.452 nan 8.210 nan 0.000 0.571 221 K N 5.134 125.520 120.400 -0.023 0.000 2.426 221 K HA 0.335 4.654 4.320 -0.003 0.000 0.254 221 K C -0.820 175.771 176.600 -0.014 0.000 0.936 221 K CA -0.767 55.514 56.287 -0.009 0.000 0.801 221 K CB 1.844 34.346 32.500 0.003 0.000 1.139 221 K HN 0.506 nan 8.250 nan 0.000 0.424 222 E N 4.769 124.967 120.200 -0.003 0.000 2.130 222 E HA 0.159 4.507 4.350 -0.003 0.000 0.284 222 E C -0.534 176.077 176.600 0.019 0.000 1.018 222 E CA -0.632 55.764 56.400 -0.006 0.000 0.817 222 E CB 0.604 30.308 29.700 0.008 0.000 1.078 222 E HN 0.335 nan 8.360 nan 0.000 0.396 223 I N 6.159 126.731 120.570 0.004 0.000 2.353 223 I HA 0.101 4.269 4.170 -0.003 0.000 0.293 223 I C 0.768 176.978 176.117 0.155 0.000 0.992 223 I CA -0.294 61.042 61.300 0.060 0.000 1.268 223 I CB 1.260 39.309 38.000 0.082 0.000 1.387 223 I HN 0.773 nan 8.210 nan 0.000 0.478 224 L N 4.658 126.019 121.223 0.229 0.000 2.766 224 L HA 0.193 4.532 4.340 -0.003 0.000 0.242 224 L C 0.175 177.229 176.870 0.307 0.000 1.136 224 L CA 0.120 55.138 54.840 0.298 0.000 0.933 224 L CB 0.097 42.245 42.059 0.149 0.000 1.241 224 L HN 0.812 nan 8.230 nan 0.000 0.522 225 S N -1.460 114.447 115.700 0.346 0.000 2.622 225 S HA 0.761 5.229 4.470 -0.003 0.000 0.275 225 S C -0.482 174.179 174.600 0.101 0.000 1.112 225 S CA -0.198 58.084 58.200 0.136 0.000 0.837 225 S CB 1.729 64.943 63.200 0.024 0.000 1.082 225 S HN 0.326 nan 8.310 nan 0.000 0.456 226 G N 0.419 109.206 108.800 -0.021 0.000 2.353 226 G HA2 0.340 4.298 3.960 -0.003 0.000 0.615 226 G HA3 0.340 4.298 3.960 -0.003 0.000 0.615 226 G C -1.487 173.335 174.900 -0.129 0.000 1.280 226 G CA -0.207 44.839 45.100 -0.090 0.000 1.000 226 G HN 1.145 nan 8.290 nan 0.000 0.516 227 E N -0.833 119.253 120.200 -0.190 0.000 2.256 227 E HA 0.685 5.033 4.350 -0.003 0.000 0.268 227 E C -1.179 175.331 176.600 -0.150 0.000 0.877 227 E CA -0.805 55.531 56.400 -0.106 0.000 0.757 227 E CB 1.195 30.889 29.700 -0.010 0.000 1.183 227 E HN 0.340 nan 8.360 nan 0.000 0.418 228 F N 1.621 121.705 119.950 0.222 0.000 2.440 228 F HA 0.565 5.091 4.527 -0.002 0.000 0.328 228 F C 0.411 176.332 175.800 0.201 0.000 1.070 228 F CA -0.321 57.791 58.000 0.187 0.000 1.011 228 F CB 2.053 41.193 39.000 0.233 0.000 1.226 228 F HN 0.463 nan 8.300 nan 0.000 0.491 229 S N 1.026 116.871 115.700 0.242 0.000 2.547 229 S HA 0.647 5.115 4.470 -0.003 0.000 0.270 229 S C -1.206 173.188 174.600 -0.343 0.000 1.150 229 S CA -1.130 57.040 58.200 -0.051 0.000 0.850 229 S CB 0.838 64.066 63.200 0.046 0.000 1.118 229 S HN 0.551 nan 8.310 nan 0.000 0.461 230 L N 2.177 123.038 121.223 -0.602 0.000 2.483 230 L HA 0.308 4.646 4.340 -0.003 0.000 0.275 230 L C 1.412 178.159 176.870 -0.205 0.000 1.220 230 L CA -0.408 54.158 54.840 -0.457 0.000 0.833 230 L CB 0.198 42.028 42.059 -0.382 0.000 1.102 230 L HN 0.631 nan 8.230 nan 0.000 0.490 231 R N 0.000 120.407 120.500 -0.156 0.000 2.786 231 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 231 R CA 0.000 56.048 56.100 -0.087 0.000 0.921 231 R CB 0.000 30.258 30.300 -0.070 0.000 0.687 231 R HN 0.000 nan 8.270 nan 0.000 0.535