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 2x6e_1_A DATA FIRST_RESID 126 DATA SEQUENCE RQWALEDFEI GRPLGKGKFG NVYLAREKQS KFILALKVLF KAQLEKAGVE DATA SEQUENCE HQLRREVEIQ SHLRHPNILR LYGYFHDATR VYLILEYAPL GTVYRELQKL DATA SEQUENCE SKFDEQRTAT YITELANALS YCHSKRVIHR DIKPENLLLG SAGELKIADF DATA SEQUENCE GWSVHXXXXX XXXXXXTLDY LPPEMIEXXX HDEKVDLWSL GVLCYEFLVG DATA SEQUENCE KPPFEANTYQ ETYKRISRVE FTFPDFVTEG ARDLISRLLK HNPSQRPMLR DATA SEQUENCE EVLEHPWITA NSS 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 126 R HA 0.000 nan 4.340 nan 0.000 0.208 126 R C 0.000 175.956 176.300 -0.573 0.000 0.893 126 R CA 0.000 55.843 56.100 -0.428 0.000 0.921 126 R CB 0.000 29.939 30.300 -0.601 0.000 0.687 127 Q N 1.523 121.030 119.800 -0.488 0.000 2.295 127 Q HA 0.668 5.017 4.340 0.014 0.000 0.259 127 Q C -0.117 175.563 176.000 -0.533 0.000 0.976 127 Q CA -0.324 55.230 55.803 -0.415 0.000 0.923 127 Q CB 0.215 28.794 28.738 -0.265 0.000 1.185 127 Q HN 0.764 nan 8.270 nan 0.000 0.410 128 W N 0.624 121.711 121.300 -0.355 0.000 2.342 128 W HA 0.759 5.426 4.660 0.012 0.000 0.530 128 W C 0.346 176.391 176.519 -0.789 0.000 1.880 128 W CA 0.246 57.244 57.345 -0.578 0.000 2.052 128 W CB 1.313 30.359 29.460 -0.691 0.000 2.206 128 W HN 0.988 nan 8.180 nan 0.000 0.741 129 A N 0.164 122.450 122.820 -0.890 0.000 2.585 129 A HA 0.217 4.546 4.320 0.014 0.000 0.299 129 A C 0.033 177.053 177.584 -0.940 0.000 1.047 129 A CA -0.676 50.834 52.037 -0.878 0.000 0.723 129 A CB 0.398 19.158 19.000 -0.399 0.000 1.275 129 A HN 0.779 nan 8.150 nan 0.000 0.408 130 L N 2.052 122.961 121.223 -0.523 0.000 2.051 130 L HA -0.177 4.172 4.340 0.014 0.000 0.214 130 L C 1.989 178.721 176.870 -0.229 0.000 1.076 130 L CA 3.308 58.051 54.840 -0.162 0.000 0.758 130 L CB -0.796 41.283 42.059 0.032 0.000 0.890 130 L HN 1.086 nan 8.230 nan 0.000 0.433 131 E N -1.105 118.949 120.200 -0.244 0.000 2.501 131 E HA -0.218 4.140 4.350 0.014 0.000 0.203 131 E C 0.761 177.173 176.600 -0.313 0.000 1.072 131 E CA 1.043 57.322 56.400 -0.202 0.000 0.885 131 E CB -0.322 29.287 29.700 -0.152 0.000 0.813 131 E HN 0.576 nan 8.360 nan 0.000 0.556 132 D N -0.038 119.987 120.400 -0.625 0.000 2.346 132 D HA 0.076 4.724 4.640 0.014 0.000 0.206 132 D C -0.292 175.574 176.300 -0.723 0.000 1.001 132 D CA 0.391 53.949 54.000 -0.737 0.000 0.871 132 D CB 0.155 40.404 40.800 -0.919 0.000 0.943 132 D HN 0.166 nan 8.370 nan 0.000 0.518 133 F N 1.017 120.919 119.950 -0.080 0.000 2.546 133 F HA 0.399 4.934 4.527 0.012 0.000 0.320 133 F C 0.848 176.636 175.800 -0.019 0.000 1.076 133 F CA -1.206 56.761 58.000 -0.054 0.000 0.928 133 F CB 1.295 40.257 39.000 -0.062 0.000 1.189 133 F HN -0.399 nan 8.300 nan 0.000 0.465 134 E N 1.412 121.717 120.200 0.175 0.000 2.385 134 E HA 0.582 4.941 4.350 0.014 0.000 0.254 134 E C -0.911 175.767 176.600 0.129 0.000 1.228 134 E CA -0.613 55.856 56.400 0.115 0.000 0.956 134 E CB 1.216 30.960 29.700 0.074 0.000 1.116 134 E HN 0.442 nan 8.360 nan 0.000 0.507 135 I N 1.203 121.838 120.570 0.108 0.000 2.500 135 I HA 0.274 4.452 4.170 0.014 0.000 0.286 135 I C 0.393 176.582 176.117 0.121 0.000 1.063 135 I CA -0.527 60.852 61.300 0.131 0.000 1.062 135 I CB 1.642 39.735 38.000 0.156 0.000 1.223 135 I HN 0.570 nan 8.210 nan 0.000 0.435 136 G N 5.865 114.727 108.800 0.104 0.000 2.546 136 G HA2 0.356 4.324 3.960 0.014 0.000 0.239 136 G HA3 0.356 4.324 3.960 0.014 0.000 0.239 136 G C 0.128 175.088 174.900 0.100 0.000 1.476 136 G CA -0.604 44.542 45.100 0.076 0.000 1.064 136 G HN 0.703 nan 8.290 nan 0.000 0.561 137 R N -0.097 120.438 120.500 0.057 0.000 2.707 137 R HA 0.347 4.695 4.340 0.014 0.000 0.270 137 R C -2.516 173.771 176.300 -0.021 0.000 1.083 137 R CA -1.151 54.962 56.100 0.022 0.000 1.182 137 R CB 0.235 30.544 30.300 0.016 0.000 1.084 137 R HN 0.228 nan 8.270 nan 0.000 0.528 138 P HA 0.082 nan 4.420 nan 0.000 0.291 138 P C 0.247 177.473 177.300 -0.124 0.000 1.340 138 P CA -0.453 62.458 63.100 -0.315 0.000 0.799 138 P CB 0.989 32.399 31.700 -0.483 0.000 0.917 139 L N 2.510 123.710 121.223 -0.038 0.000 2.056 139 L HA 0.149 4.498 4.340 0.014 0.000 0.207 139 L C 1.508 178.376 176.870 -0.004 0.000 1.078 139 L CA 1.653 56.505 54.840 0.020 0.000 0.749 139 L CB -1.750 40.355 42.059 0.077 0.000 0.901 139 L HN 0.509 nan 8.230 nan 0.000 0.433 140 G N -0.783 108.003 108.800 -0.023 0.000 2.682 140 G HA2 0.559 4.527 3.960 0.014 0.000 0.290 140 G HA3 0.559 4.527 3.960 0.014 0.000 0.290 140 G C -1.357 173.527 174.900 -0.026 0.000 1.425 140 G CA -0.582 44.510 45.100 -0.013 0.000 0.807 140 G HN 0.119 nan 8.290 nan 0.000 0.482 141 K N -0.291 120.107 120.400 -0.004 0.000 2.507 141 K HA 0.746 5.075 4.320 0.014 0.000 0.252 141 K C -0.051 176.570 176.600 0.036 0.000 0.943 141 K CA -0.804 55.494 56.287 0.019 0.000 0.808 141 K CB 2.217 34.720 32.500 0.004 0.000 1.142 141 K HN 0.802 nan 8.250 nan 0.000 0.426 142 G N 1.938 110.781 108.800 0.071 0.000 2.601 142 G HA2 0.225 4.193 3.960 0.014 0.000 0.317 142 G HA3 0.225 4.193 3.960 0.014 0.000 0.317 142 G C -0.094 174.821 174.900 0.025 0.000 1.246 142 G CA -0.972 44.167 45.100 0.065 0.000 1.012 142 G HN 0.630 nan 8.290 nan 0.000 0.494 143 K N -0.836 119.516 120.400 -0.080 0.000 2.026 143 K HA -0.028 4.300 4.320 0.014 0.000 0.208 143 K C 1.730 178.157 176.600 -0.288 0.000 1.048 143 K CA 1.526 57.631 56.287 -0.304 0.000 0.929 143 K CB -0.151 31.966 32.500 -0.639 0.000 0.713 143 K HN 0.385 nan 8.250 nan 0.000 0.439 144 F N -0.221 119.791 119.950 0.104 0.000 2.789 144 F HA 0.184 4.717 4.527 0.011 0.000 0.300 144 F C 1.359 177.360 175.800 0.335 0.000 1.132 144 F CA 0.365 58.463 58.000 0.163 0.000 1.404 144 F CB 0.785 39.834 39.000 0.082 0.000 1.114 144 F HN 0.171 nan 8.300 nan 0.000 0.584 145 G N -0.306 108.756 108.800 0.437 0.000 2.579 145 G HA2 0.285 4.253 3.960 0.014 0.000 0.080 145 G HA3 0.285 4.253 3.960 0.014 0.000 0.080 145 G C -1.658 173.400 174.900 0.263 0.000 1.040 145 G CA -0.229 45.151 45.100 0.466 0.000 1.118 145 G HN 0.182 nan 8.290 nan 0.000 0.485 146 N N -1.895 116.911 118.700 0.177 0.000 3.951 146 N HA 0.446 5.195 4.740 0.014 0.000 0.222 146 N C -1.922 173.716 175.510 0.213 0.000 1.352 146 N CA -0.293 52.857 53.050 0.166 0.000 0.852 146 N CB 1.413 39.980 38.487 0.134 0.000 1.444 146 N HN 0.949 nan 8.380 nan 0.000 0.473 147 V N 1.130 121.136 119.914 0.153 0.000 2.444 147 V HA 0.512 4.640 4.120 0.014 0.000 0.294 147 V C -1.318 174.898 176.094 0.202 0.000 1.022 147 V CA -0.449 61.975 62.300 0.207 0.000 0.850 147 V CB 0.616 32.508 31.823 0.114 0.000 0.992 147 V HN 0.589 nan 8.190 nan 0.000 0.426 148 Y N 3.696 124.012 120.300 0.028 0.000 2.377 148 Y HA 0.516 5.073 4.550 0.013 0.000 0.339 148 Y C 0.228 176.152 175.900 0.040 0.000 1.011 148 Y CA -1.431 56.692 58.100 0.039 0.000 1.093 148 Y CB 1.453 39.935 38.460 0.036 0.000 1.201 148 Y HN 0.472 nan 8.280 nan 0.000 0.455 149 L N 3.097 124.430 121.223 0.182 0.000 2.490 149 L HA 0.506 4.855 4.340 0.014 0.000 0.274 149 L C -0.172 176.735 176.870 0.063 0.000 1.201 149 L CA 0.117 55.011 54.840 0.090 0.000 0.869 149 L CB 0.219 42.300 42.059 0.036 0.000 1.123 149 L HN 0.884 nan 8.230 nan 0.000 0.484 150 A N 6.146 128.956 122.820 -0.017 0.000 2.587 150 A HA 0.672 5.000 4.320 0.014 0.000 0.293 150 A C -1.232 176.330 177.584 -0.036 0.000 1.087 150 A CA -0.763 51.269 52.037 -0.008 0.000 0.692 150 A CB 1.704 20.683 19.000 -0.035 0.000 1.291 150 A HN 0.766 nan 8.150 nan 0.000 0.407 151 R N 0.947 121.470 120.500 0.038 0.000 2.599 151 R HA 0.413 4.761 4.340 0.014 0.000 0.295 151 R C -1.000 175.416 176.300 0.192 0.000 0.963 151 R CA -0.518 55.622 56.100 0.066 0.000 0.883 151 R CB 1.410 31.727 30.300 0.027 0.000 1.171 151 R HN 0.758 nan 8.270 nan 0.000 0.450 152 E N 3.072 123.413 120.200 0.234 0.000 2.290 152 E HA 0.061 4.419 4.350 0.014 0.000 0.277 152 E C 0.453 177.143 176.600 0.150 0.000 1.035 152 E CA 0.304 56.878 56.400 0.291 0.000 0.873 152 E CB 1.592 31.440 29.700 0.248 0.000 1.029 152 E HN 0.800 nan 8.360 nan 0.000 0.419 153 K N 4.446 124.893 120.400 0.079 0.000 2.209 153 K HA -0.161 4.168 4.320 0.014 0.000 0.204 153 K C 1.596 178.215 176.600 0.031 0.000 1.048 153 K CA 1.390 57.695 56.287 0.031 0.000 0.940 153 K CB -0.184 32.301 32.500 -0.024 0.000 0.729 153 K HN 0.439 nan 8.250 nan 0.000 0.451 154 Q N -0.450 119.378 119.800 0.046 0.000 2.259 154 Q HA 0.024 4.372 4.340 0.014 0.000 0.201 154 Q C 2.115 178.144 176.000 0.049 0.000 0.938 154 Q CA 1.748 57.572 55.803 0.035 0.000 0.872 154 Q CB 0.653 29.409 28.738 0.030 0.000 0.971 154 Q HN 0.754 nan 8.270 nan 0.000 0.494 155 S N -0.950 114.799 115.700 0.081 0.000 2.539 155 S HA 0.260 4.738 4.470 0.014 0.000 0.221 155 S C 0.874 175.544 174.600 0.116 0.000 0.987 155 S CA 0.554 58.812 58.200 0.096 0.000 0.929 155 S CB 0.275 63.543 63.200 0.113 0.000 0.832 155 S HN 0.317 nan 8.310 nan 0.000 0.492 156 K N 0.648 121.112 120.400 0.106 0.000 3.150 156 K HA -0.212 4.116 4.320 0.014 0.000 0.267 156 K C -0.367 176.288 176.600 0.092 0.000 1.028 156 K CA 1.251 57.585 56.287 0.079 0.000 0.753 156 K CB -2.952 29.570 32.500 0.038 0.000 1.288 156 K HN 0.767 nan 8.250 nan 0.000 0.473 157 F N 1.063 121.001 119.950 -0.020 0.000 2.415 157 F HA 0.666 5.201 4.527 0.013 0.000 0.348 157 F C 0.366 176.122 175.800 -0.072 0.000 1.119 157 F CA -1.799 56.172 58.000 -0.049 0.000 1.069 157 F CB 0.799 39.759 39.000 -0.066 0.000 1.124 157 F HN 0.282 nan 8.300 nan 0.000 0.472 158 I N 7.002 127.231 120.570 -0.569 0.000 2.532 158 I HA 0.407 4.585 4.170 0.014 0.000 0.292 158 I C -0.484 175.457 176.117 -0.294 0.000 1.014 158 I CA -0.465 60.599 61.300 -0.394 0.000 1.340 158 I CB 1.168 38.890 38.000 -0.464 0.000 1.422 158 I HN 0.651 nan 8.210 nan 0.000 0.528 159 L N 3.599 124.751 121.223 -0.120 0.000 2.940 159 L HA 0.850 5.198 4.340 0.014 0.000 0.270 159 L C -0.769 176.155 176.870 0.090 0.000 1.030 159 L CA -1.055 53.866 54.840 0.135 0.000 0.928 159 L CB 0.829 43.071 42.059 0.304 0.000 1.506 159 L HN 0.489 nan 8.230 nan 0.000 0.405 160 A N 0.626 123.584 122.820 0.230 0.000 2.282 160 A HA 0.905 5.233 4.320 0.014 0.000 0.319 160 A C -1.030 176.594 177.584 0.065 0.000 1.121 160 A CA -0.439 51.710 52.037 0.186 0.000 0.836 160 A CB 1.261 20.406 19.000 0.242 0.000 1.146 160 A HN 1.150 nan 8.150 nan 0.000 0.494 161 L N 1.051 122.303 121.223 0.049 0.000 2.485 161 L HA 0.402 4.750 4.340 0.014 0.000 0.260 161 L C -0.279 176.598 176.870 0.011 0.000 0.998 161 L CA -0.254 54.572 54.840 -0.024 0.000 0.883 161 L CB 0.892 42.890 42.059 -0.102 0.000 1.196 161 L HN 0.718 nan 8.230 nan 0.000 0.443 162 K N 2.685 123.078 120.400 -0.011 0.000 2.416 162 K HA 0.442 4.770 4.320 0.014 0.000 0.283 162 K C -0.925 175.587 176.600 -0.147 0.000 1.037 162 K CA 0.034 56.302 56.287 -0.031 0.000 0.995 162 K CB 0.607 33.086 32.500 -0.034 0.000 0.938 162 K HN 0.467 nan 8.250 nan 0.000 0.475 163 V N 6.331 126.138 119.914 -0.178 0.000 2.495 163 V HA 0.480 4.608 4.120 0.014 0.000 0.298 163 V C -0.769 175.041 176.094 -0.473 0.000 1.031 163 V CA -0.868 61.168 62.300 -0.440 0.000 0.871 163 V CB 1.321 32.852 31.823 -0.485 0.000 0.988 163 V HN 0.564 nan 8.190 nan 0.000 0.432 164 L N 4.328 125.169 121.223 -0.637 0.000 2.415 164 L HA 0.655 5.004 4.340 0.014 0.000 0.256 164 L C -1.143 175.350 176.870 -0.629 0.000 1.010 164 L CA -0.303 54.223 54.840 -0.523 0.000 0.826 164 L CB 1.862 43.805 42.059 -0.193 0.000 1.405 164 L HN 0.389 nan 8.230 nan 0.000 0.410 165 F N 0.102 120.034 119.950 -0.030 0.000 2.388 165 F HA 0.587 5.123 4.527 0.013 0.000 0.358 165 F C 1.407 177.199 175.800 -0.014 0.000 1.122 165 F CA -0.693 57.291 58.000 -0.026 0.000 1.056 165 F CB 1.037 40.040 39.000 0.005 0.000 1.155 165 F HN 0.643 nan 8.300 nan 0.000 0.461 166 K N 2.530 122.988 120.400 0.097 0.000 2.077 166 K HA -0.213 4.115 4.320 0.014 0.000 0.213 166 K C 2.168 178.818 176.600 0.084 0.000 1.051 166 K CA 2.062 58.376 56.287 0.046 0.000 0.929 166 K CB -1.405 31.100 32.500 0.008 0.000 0.715 166 K HN 0.816 nan 8.250 nan 0.000 0.451 167 A N 0.474 123.364 122.820 0.115 0.000 1.873 167 A HA -0.320 4.008 4.320 0.014 0.000 0.218 167 A C 2.465 180.111 177.584 0.103 0.000 1.193 167 A CA 2.335 54.425 52.037 0.089 0.000 0.629 167 A CB -0.650 18.393 19.000 0.071 0.000 0.826 167 A HN 0.731 nan 8.150 nan 0.000 0.447 168 Q N -0.791 119.104 119.800 0.158 0.000 2.084 168 Q HA -0.081 4.267 4.340 0.014 0.000 0.202 168 Q C 2.079 178.223 176.000 0.239 0.000 0.978 168 Q CA 1.508 57.424 55.803 0.188 0.000 0.844 168 Q CB -0.293 28.596 28.738 0.252 0.000 0.898 168 Q HN 0.711 nan 8.270 nan 0.000 0.426 169 L N 0.046 121.381 121.223 0.188 0.000 2.046 169 L HA -0.210 4.138 4.340 0.014 0.000 0.208 169 L C 2.774 179.682 176.870 0.064 0.000 1.077 169 L CA 1.656 56.542 54.840 0.077 0.000 0.747 169 L CB -0.909 41.136 42.059 -0.023 0.000 0.896 169 L HN 0.336 nan 8.230 nan 0.000 0.432 170 E N 1.026 121.265 120.200 0.064 0.000 2.007 170 E HA -0.269 4.089 4.350 0.014 0.000 0.194 170 E C 2.430 179.070 176.600 0.068 0.000 0.999 170 E CA 1.999 58.431 56.400 0.053 0.000 0.811 170 E CB -1.111 28.614 29.700 0.042 0.000 0.762 170 E HN 0.482 nan 8.360 nan 0.000 0.450 171 K N -0.108 120.336 120.400 0.074 0.000 2.442 171 K HA 0.337 4.665 4.320 0.014 0.000 0.200 171 K C 2.104 178.758 176.600 0.090 0.000 1.045 171 K CA 1.909 58.237 56.287 0.069 0.000 0.937 171 K CB -0.672 31.861 32.500 0.055 0.000 0.757 171 K HN 1.013 nan 8.250 nan 0.000 0.474 172 A N -1.208 121.688 122.820 0.127 0.000 2.469 172 A HA 0.526 4.854 4.320 0.014 0.000 0.245 172 A C 1.488 179.153 177.584 0.135 0.000 1.221 172 A CA 0.733 52.866 52.037 0.159 0.000 0.946 172 A CB -0.219 18.951 19.000 0.282 0.000 1.049 172 A HN 1.571 nan 8.150 nan 0.000 0.529 173 G N 0.207 109.068 108.800 0.102 0.000 2.354 173 G HA2 -0.031 3.937 3.960 0.014 0.000 0.278 173 G HA3 -0.031 3.937 3.960 0.014 0.000 0.278 173 G C 0.429 175.423 174.900 0.157 0.000 0.953 173 G CA 0.772 45.933 45.100 0.101 0.000 1.346 173 G HN 1.709 nan 8.290 nan 0.000 0.467 174 V N -3.834 116.121 119.914 0.068 0.000 3.355 174 V HA 0.756 4.884 4.120 0.014 0.000 0.330 174 V C 1.530 177.483 176.094 -0.234 0.000 1.479 174 V CA 1.305 63.545 62.300 -0.101 0.000 1.150 174 V CB -0.303 31.310 31.823 -0.351 0.000 1.044 174 V HN 1.232 nan 8.190 nan 0.000 0.501 175 E N 1.526 121.702 120.200 -0.039 0.000 2.394 175 E HA -0.283 4.075 4.350 0.014 0.000 0.202 175 E C 1.828 178.376 176.600 -0.085 0.000 1.029 175 E CA 2.090 58.447 56.400 -0.071 0.000 0.855 175 E CB -1.051 28.641 29.700 -0.013 0.000 0.770 175 E HN 1.063 nan 8.360 nan 0.000 0.527 176 H N -1.508 117.480 119.070 -0.137 0.000 2.370 176 H HA 0.128 4.692 4.556 0.013 0.000 0.304 176 H C 1.962 177.176 175.328 -0.191 0.000 1.055 176 H CA 1.016 56.984 56.048 -0.133 0.000 1.373 176 H CB -0.320 29.381 29.762 -0.102 0.000 1.423 176 H HN 0.485 nan 8.280 nan 0.000 0.533 177 Q N 0.201 119.333 119.800 -1.114 0.000 2.297 177 Q HA -0.056 4.293 4.340 0.014 0.000 0.208 177 Q C 1.657 177.377 176.000 -0.466 0.000 0.981 177 Q CA 0.945 56.255 55.803 -0.821 0.000 0.876 177 Q CB 0.144 28.255 28.738 -1.045 0.000 0.921 177 Q HN 0.216 nan 8.270 nan 0.000 0.446 178 L N -0.207 120.775 121.223 -0.402 0.000 2.607 178 L HA 0.078 4.426 4.340 0.014 0.000 0.228 178 L C 1.624 178.365 176.870 -0.215 0.000 1.123 178 L CA 0.771 55.446 54.840 -0.275 0.000 0.890 178 L CB 0.046 41.961 42.059 -0.241 0.000 1.103 178 L HN -0.026 nan 8.230 nan 0.000 0.468 179 R N -0.305 120.085 120.500 -0.183 0.000 2.128 179 R HA 0.193 4.541 4.340 0.014 0.000 0.211 179 R C 1.661 177.884 176.300 -0.128 0.000 1.067 179 R CA 1.010 57.025 56.100 -0.141 0.000 1.010 179 R CB 0.024 30.280 30.300 -0.074 0.000 0.922 179 R HN 0.259 nan 8.270 nan 0.000 0.457 180 R N 1.213 121.640 120.500 -0.122 0.000 2.466 180 R HA 0.126 4.474 4.340 0.014 0.000 0.279 180 R C 1.158 177.398 176.300 -0.101 0.000 0.976 180 R CA 0.581 56.636 56.100 -0.074 0.000 1.081 180 R CB -0.502 29.785 30.300 -0.023 0.000 1.215 180 R HN 0.377 nan 8.270 nan 0.000 0.546 181 E N -0.809 119.300 120.200 -0.150 0.000 2.364 181 E HA 0.021 4.379 4.350 0.014 0.000 0.203 181 E C 1.160 177.644 176.600 -0.194 0.000 0.888 181 E CA 0.824 57.142 56.400 -0.138 0.000 0.989 181 E CB 0.541 30.157 29.700 -0.139 0.000 0.985 181 E HN 0.233 nan 8.360 nan 0.000 0.499 182 V N 1.463 121.257 119.914 -0.198 0.000 2.273 182 V HA -0.109 4.020 4.120 0.014 0.000 0.242 182 V C 2.687 178.635 176.094 -0.243 0.000 1.035 182 V CA 2.261 64.426 62.300 -0.225 0.000 1.013 182 V CB -0.995 30.670 31.823 -0.264 0.000 0.652 182 V HN 0.457 nan 8.190 nan 0.000 0.452 183 E N 0.366 120.447 120.200 -0.198 0.000 2.284 183 E HA -0.236 4.122 4.350 0.014 0.000 0.200 183 E C 1.743 178.273 176.600 -0.116 0.000 1.008 183 E CA 2.158 58.467 56.400 -0.152 0.000 0.829 183 E CB -0.587 29.090 29.700 -0.038 0.000 0.744 183 E HN 0.720 nan 8.360 nan 0.000 0.491 184 I N -1.436 119.055 120.570 -0.132 0.000 3.649 184 I HA -0.024 4.154 4.170 0.014 0.000 0.234 184 I C 2.826 178.794 176.117 -0.248 0.000 1.053 184 I CA 0.614 61.848 61.300 -0.110 0.000 1.538 184 I CB -0.798 37.135 38.000 -0.111 0.000 1.445 184 I HN 0.241 nan 8.210 nan 0.000 0.464 185 Q N 1.449 120.969 119.800 -0.466 0.000 2.224 185 Q HA -0.279 4.070 4.340 0.014 0.000 0.213 185 Q C 2.311 178.097 176.000 -0.358 0.000 0.998 185 Q CA 3.149 58.565 55.803 -0.644 0.000 0.895 185 Q CB -0.056 28.257 28.738 -0.707 0.000 0.926 185 Q HN 0.658 nan 8.270 nan 0.000 0.417 186 S N -0.216 115.313 115.700 -0.285 0.000 2.354 186 S HA -0.224 4.254 4.470 0.014 0.000 0.219 186 S C 1.573 176.102 174.600 -0.119 0.000 1.035 186 S CA 1.371 59.438 58.200 -0.221 0.000 1.037 186 S CB -0.911 62.098 63.200 -0.318 0.000 0.956 186 S HN 0.520 nan 8.310 nan 0.000 0.428 187 H N 1.497 120.540 119.070 -0.045 0.000 2.561 187 H HA 0.276 4.841 4.556 0.014 0.000 0.289 187 H C 0.209 175.553 175.328 0.028 0.000 1.054 187 H CA 0.489 56.538 56.048 0.002 0.000 1.210 187 H CB -0.677 29.096 29.762 0.018 0.000 1.353 187 H HN 0.372 nan 8.280 nan 0.000 0.601 188 L N -0.066 121.198 121.223 0.069 0.000 2.346 188 L HA 0.635 4.983 4.340 0.014 0.000 0.274 188 L C 0.685 177.558 176.870 0.006 0.000 1.007 188 L CA -0.613 54.266 54.840 0.066 0.000 0.818 188 L CB 1.750 43.767 42.059 -0.071 0.000 1.284 188 L HN 0.011 nan 8.230 nan 0.000 0.424 189 R N 1.801 122.335 120.500 0.056 0.000 2.818 189 R HA 0.379 4.727 4.340 0.014 0.000 0.258 189 R C -1.570 174.698 176.300 -0.052 0.000 1.797 189 R CA -0.651 55.457 56.100 0.014 0.000 1.532 189 R CB 0.355 30.711 30.300 0.095 0.000 1.413 189 R HN 0.830 nan 8.270 nan 0.000 0.622 190 H N 1.207 120.044 119.070 -0.388 0.000 2.616 190 H HA 0.602 5.166 4.556 0.014 0.000 0.353 190 H C -1.632 173.613 175.328 -0.138 0.000 1.170 190 H CA -1.742 54.106 56.048 -0.334 0.000 1.212 190 H CB 2.731 32.094 29.762 -0.666 0.000 1.653 190 H HN 0.185 nan 8.280 nan 0.000 0.537 191 P HA -0.154 nan 4.420 nan 0.000 0.215 191 P C 0.517 177.909 177.300 0.154 0.000 1.157 191 P CA 1.309 64.398 63.100 -0.018 0.000 0.868 191 P CB 0.287 31.926 31.700 -0.102 0.000 0.788 192 N N -0.681 118.274 118.700 0.425 0.000 2.461 192 N HA 0.042 4.790 4.740 0.014 0.000 0.188 192 N C 0.568 176.131 175.510 0.089 0.000 1.134 192 N CA 0.512 53.686 53.050 0.207 0.000 0.878 192 N CB -0.049 38.533 38.487 0.158 0.000 0.972 192 N HN 0.286 nan 8.380 nan 0.000 0.456 193 I N 0.629 121.237 120.570 0.063 0.000 2.525 193 I HA 0.219 4.397 4.170 0.014 0.000 0.301 193 I C -0.072 176.044 176.117 -0.001 0.000 0.992 193 I CA -1.066 60.244 61.300 0.017 0.000 1.162 193 I CB 1.787 39.749 38.000 -0.064 0.000 1.332 193 I HN -0.231 nan 8.210 nan 0.000 0.458 194 L N 5.653 126.887 121.223 0.018 0.000 2.315 194 L HA 0.280 4.628 4.340 0.014 0.000 0.283 194 L C 0.462 177.240 176.870 -0.154 0.000 1.089 194 L CA 0.126 54.944 54.840 -0.035 0.000 0.833 194 L CB 0.212 42.282 42.059 0.019 0.000 1.170 194 L HN 0.502 nan 8.230 nan 0.000 0.442 195 R N 4.955 125.310 120.500 -0.241 0.000 2.296 195 R HA 0.212 4.560 4.340 0.014 0.000 0.323 195 R C -0.615 175.357 176.300 -0.547 0.000 1.067 195 R CA -0.340 55.520 56.100 -0.399 0.000 0.946 195 R CB 0.309 30.331 30.300 -0.463 0.000 0.991 195 R HN 0.681 nan 8.270 nan 0.000 0.448 196 L N 5.902 126.902 121.223 -0.372 0.000 2.385 196 L HA 0.073 4.421 4.340 0.014 0.000 0.281 196 L C 0.042 176.788 176.870 -0.207 0.000 1.106 196 L CA -0.012 54.667 54.840 -0.269 0.000 0.856 196 L CB 0.516 42.453 42.059 -0.203 0.000 1.186 196 L HN 0.837 nan 8.230 nan 0.000 0.453 197 Y N 4.217 124.518 120.300 0.001 0.000 2.243 197 Y HA 0.141 4.699 4.550 0.013 0.000 0.293 197 Y C 1.528 177.475 175.900 0.079 0.000 1.124 197 Y CA 0.505 58.614 58.100 0.015 0.000 1.159 197 Y CB 0.328 38.769 38.460 -0.032 0.000 1.008 197 Y HN 0.686 nan 8.280 nan 0.000 0.527 198 G N -1.938 107.010 108.800 0.245 0.000 2.554 198 G HA2 0.419 4.387 3.960 0.014 0.000 0.306 198 G HA3 0.419 4.387 3.960 0.014 0.000 0.306 198 G C -2.245 172.856 174.900 0.335 0.000 1.320 198 G CA -0.396 44.896 45.100 0.320 0.000 0.800 198 G HN 0.044 nan 8.290 nan 0.000 0.481 199 Y N -0.997 119.471 120.300 0.281 0.000 2.638 199 Y HA 0.851 5.408 4.550 0.012 0.000 0.335 199 Y C -1.294 174.871 175.900 0.443 0.000 1.155 199 Y CA -1.949 56.295 58.100 0.240 0.000 1.046 199 Y CB 1.724 40.252 38.460 0.113 0.000 1.303 199 Y HN 1.601 nan 8.280 nan 0.000 0.460 200 F N -0.237 119.624 119.950 -0.147 0.000 2.842 200 F HA 0.718 5.253 4.527 0.013 0.000 0.319 200 F C -1.972 173.905 175.800 0.128 0.000 1.159 200 F CA -0.858 56.925 58.000 -0.362 0.000 0.902 200 F CB 1.027 39.895 39.000 -0.221 0.000 1.311 200 F HN 1.002 nan 8.300 nan 0.000 0.453 201 H N -0.957 118.173 119.070 0.099 0.000 2.990 201 H HA 0.726 5.291 4.556 0.015 0.000 0.343 201 H C -1.747 173.733 175.328 0.254 0.000 1.270 201 H CA -0.408 55.729 56.048 0.150 0.000 1.118 201 H CB 1.492 31.357 29.762 0.172 0.000 1.861 201 H HN 0.804 nan 8.280 nan 0.000 0.544 202 D N 0.158 120.902 120.400 0.575 0.000 2.658 202 D HA 0.385 5.033 4.640 0.014 0.000 0.243 202 D C 1.228 177.719 176.300 0.318 0.000 1.159 202 D CA -0.291 53.958 54.000 0.415 0.000 1.084 202 D CB 0.620 41.635 40.800 0.359 0.000 1.227 202 D HN 0.676 nan 8.370 nan 0.000 0.636 203 A N -0.404 122.541 122.820 0.208 0.000 1.873 203 A HA -0.161 4.168 4.320 0.014 0.000 0.218 203 A C 2.163 179.802 177.584 0.092 0.000 1.193 203 A CA 3.570 55.685 52.037 0.130 0.000 0.629 203 A CB -1.261 17.804 19.000 0.109 0.000 0.826 203 A HN 0.688 nan 8.150 nan 0.000 0.447 204 T N -3.087 111.532 114.554 0.108 0.000 3.000 204 T HA 0.299 4.658 4.350 0.014 0.000 0.248 204 T C 0.707 175.438 174.700 0.052 0.000 1.034 204 T CA 0.216 62.370 62.100 0.089 0.000 1.060 204 T CB 0.052 68.992 68.868 0.119 0.000 0.983 204 T HN 0.408 nan 8.240 nan 0.000 0.482 205 R N -0.107 120.393 120.500 0.000 0.000 2.888 205 R HA 0.793 5.141 4.340 0.014 0.000 0.264 205 R C -1.524 174.660 176.300 -0.193 0.000 1.045 205 R CA -0.695 55.279 56.100 -0.209 0.000 0.962 205 R CB 2.083 32.074 30.300 -0.516 0.000 1.210 205 R HN 0.055 nan 8.270 nan 0.000 0.479 206 V N 1.013 120.709 119.914 -0.363 0.000 2.680 206 V HA 0.513 4.641 4.120 0.014 0.000 0.309 206 V C -1.250 174.561 176.094 -0.472 0.000 1.052 206 V CA -0.889 61.295 62.300 -0.193 0.000 0.908 206 V CB 1.547 33.331 31.823 -0.065 0.000 1.001 206 V HN 0.590 nan 8.190 nan 0.000 0.431 207 Y N 3.698 123.721 120.300 -0.463 0.000 2.341 207 Y HA 0.700 5.257 4.550 0.012 0.000 0.338 207 Y C -0.500 175.234 175.900 -0.276 0.000 0.965 207 Y CA -0.964 56.826 58.100 -0.517 0.000 1.108 207 Y CB 1.749 39.561 38.460 -1.079 0.000 1.180 207 Y HN 0.374 nan 8.280 nan 0.000 0.458 208 L N 4.759 125.960 121.223 -0.037 0.000 2.287 208 L HA 0.433 4.782 4.340 0.014 0.000 0.287 208 L C -0.422 176.444 176.870 -0.005 0.000 1.022 208 L CA -0.399 54.447 54.840 0.010 0.000 0.814 208 L CB 1.150 43.195 42.059 -0.022 0.000 1.217 208 L HN 0.590 nan 8.230 nan 0.000 0.420 209 I N 5.343 125.921 120.570 0.014 0.000 2.269 209 I HA 0.229 4.408 4.170 0.014 0.000 0.293 209 I C -0.254 175.895 176.117 0.053 0.000 1.106 209 I CA 0.029 61.301 61.300 -0.047 0.000 1.248 209 I CB 0.065 37.978 38.000 -0.145 0.000 1.444 209 I HN 0.392 nan 8.210 nan 0.000 0.497 210 L N 5.120 126.375 121.223 0.053 0.000 2.358 210 L HA 0.424 4.772 4.340 0.014 0.000 0.268 210 L C 0.729 177.695 176.870 0.160 0.000 1.032 210 L CA -0.673 54.191 54.840 0.039 0.000 0.805 210 L CB 1.321 43.392 42.059 0.020 0.000 1.253 210 L HN 0.514 nan 8.230 nan 0.000 0.452 211 E N 0.237 120.432 120.200 -0.009 0.000 2.428 211 E HA -0.022 4.336 4.350 0.014 0.000 0.257 211 E C -1.706 175.041 176.600 0.245 0.000 1.197 211 E CA -0.026 56.472 56.400 0.163 0.000 0.974 211 E CB 0.711 30.384 29.700 -0.045 0.000 0.976 211 E HN 0.416 nan 8.360 nan 0.000 0.463 212 Y N 0.145 120.522 120.300 0.128 0.000 2.373 212 Y HA 0.522 5.079 4.550 0.013 0.000 0.336 212 Y C -1.375 174.554 175.900 0.048 0.000 0.979 212 Y CA -0.685 57.457 58.100 0.069 0.000 1.080 212 Y CB 1.638 40.127 38.460 0.048 0.000 1.190 212 Y HN 0.448 nan 8.280 nan 0.000 0.446 213 A N 8.927 131.415 122.820 -0.554 0.000 2.277 213 A HA 0.464 4.792 4.320 0.014 0.000 0.318 213 A C -2.177 175.014 177.584 -0.655 0.000 1.339 213 A CA -1.735 50.051 52.037 -0.417 0.000 0.875 213 A CB 0.488 19.374 19.000 -0.190 0.000 1.158 213 A HN 0.690 nan 8.150 nan 0.000 0.514 214 P HA -0.134 nan 4.420 nan 0.000 0.216 214 P C 0.855 178.079 177.300 -0.128 0.000 1.150 214 P CA 0.908 63.872 63.100 -0.226 0.000 0.837 214 P CB 0.207 31.935 31.700 0.048 0.000 0.786 215 L N -1.188 119.974 121.223 -0.101 0.000 2.627 215 L HA 0.284 4.632 4.340 0.014 0.000 0.233 215 L C 1.560 178.406 176.870 -0.040 0.000 1.144 215 L CA 0.733 55.546 54.840 -0.046 0.000 0.892 215 L CB -1.538 40.505 42.059 -0.027 0.000 1.039 215 L HN 0.141 nan 8.230 nan 0.000 0.442 216 G N -0.704 108.049 108.800 -0.078 0.000 2.693 216 G HA2 -0.266 3.703 3.960 0.014 0.000 0.226 216 G HA3 -0.266 3.703 3.960 0.014 0.000 0.226 216 G C 0.086 174.981 174.900 -0.008 0.000 1.354 216 G CA -0.169 44.905 45.100 -0.043 0.000 0.873 216 G HN 0.368 nan 8.290 nan 0.000 0.562 217 T N -1.706 112.866 114.554 0.030 0.000 2.882 217 T HA 0.495 4.854 4.350 0.014 0.000 0.287 217 T C 1.838 176.590 174.700 0.086 0.000 1.014 217 T CA 0.566 62.706 62.100 0.066 0.000 1.049 217 T CB 1.327 70.255 68.868 0.100 0.000 1.001 217 T HN 1.359 nan 8.240 nan 0.000 0.525 218 V N 3.008 122.981 119.914 0.098 0.000 2.358 218 V HA -0.061 4.067 4.120 0.014 0.000 0.246 218 V C 2.037 178.208 176.094 0.129 0.000 1.047 218 V CA 1.933 64.279 62.300 0.077 0.000 1.035 218 V CB -1.398 30.450 31.823 0.040 0.000 0.658 218 V HN 0.945 nan 8.190 nan 0.000 0.452 219 Y N 1.385 121.709 120.300 0.041 0.000 2.062 219 Y HA -0.370 4.188 4.550 0.014 0.000 0.276 219 Y C 2.805 178.720 175.900 0.023 0.000 1.189 219 Y CA 2.569 60.689 58.100 0.033 0.000 1.130 219 Y CB -0.327 38.150 38.460 0.028 0.000 0.959 219 Y HN 0.072 nan 8.280 nan 0.000 0.499 220 R N -0.256 120.283 120.500 0.065 0.000 2.081 220 R HA -0.199 4.149 4.340 0.014 0.000 0.235 220 R C 2.282 178.556 176.300 -0.043 0.000 1.131 220 R CA 1.620 57.702 56.100 -0.030 0.000 0.960 220 R CB -0.332 29.994 30.300 0.044 0.000 0.856 220 R HN 0.344 nan 8.270 nan 0.000 0.436 221 E N 0.651 120.865 120.200 0.023 0.000 2.049 221 E HA -0.227 4.131 4.350 0.014 0.000 0.198 221 E C 1.734 178.393 176.600 0.099 0.000 1.007 221 E CA 1.374 57.816 56.400 0.069 0.000 0.809 221 E CB -0.435 29.320 29.700 0.091 0.000 0.749 221 E HN 0.234 nan 8.360 nan 0.000 0.450 222 L N 0.880 122.131 121.223 0.047 0.000 2.012 222 L HA -0.218 4.131 4.340 0.014 0.000 0.210 222 L C 2.421 179.112 176.870 -0.299 0.000 1.073 222 L CA 2.646 57.328 54.840 -0.263 0.000 0.748 222 L CB -0.935 40.885 42.059 -0.399 0.000 0.891 222 L HN 0.475 nan 8.230 nan 0.000 0.431 223 Q N -1.685 117.921 119.800 -0.323 0.000 2.302 223 Q HA -0.030 4.318 4.340 0.014 0.000 0.202 223 Q C 2.085 177.981 176.000 -0.173 0.000 0.936 223 Q CA 1.245 56.870 55.803 -0.298 0.000 0.886 223 Q CB -0.508 27.971 28.738 -0.432 0.000 0.986 223 Q HN 0.355 nan 8.270 nan 0.000 0.487 224 K N 1.861 122.181 120.400 -0.134 0.000 2.074 224 K HA -0.097 4.231 4.320 0.014 0.000 0.209 224 K C 1.564 178.137 176.600 -0.045 0.000 1.048 224 K CA 1.922 58.169 56.287 -0.065 0.000 0.926 224 K CB -0.862 31.619 32.500 -0.031 0.000 0.713 224 K HN 0.504 nan 8.250 nan 0.000 0.444 225 L N -3.637 117.563 121.223 -0.037 0.000 3.288 225 L HA 0.548 4.896 4.340 0.014 0.000 0.293 225 L C 0.542 177.380 176.870 -0.053 0.000 1.294 225 L CA -0.274 54.555 54.840 -0.018 0.000 1.006 225 L CB -0.299 41.784 42.059 0.039 0.000 1.407 225 L HN 0.206 nan 8.230 nan 0.000 0.592 226 S N -0.098 115.540 115.700 -0.103 0.000 4.157 226 S HA -0.275 4.203 4.470 0.014 0.000 0.578 226 S C 0.518 174.991 174.600 -0.211 0.000 1.867 226 S CA 1.781 59.906 58.200 -0.126 0.000 4.249 226 S CB -1.045 62.103 63.200 -0.086 0.000 0.208 226 S HN 0.845 nan 8.310 nan 0.000 0.457 227 K N 1.408 121.698 120.400 -0.184 0.000 2.316 227 K HA 0.787 5.116 4.320 0.014 0.000 0.234 227 K C -1.276 175.237 176.600 -0.145 0.000 1.054 227 K CA -0.862 55.267 56.287 -0.263 0.000 0.879 227 K CB 0.775 33.200 32.500 -0.125 0.000 1.252 227 K HN 0.263 nan 8.250 nan 0.000 0.471 228 F N 1.533 121.458 119.950 -0.042 0.000 2.450 228 F HA 0.195 4.730 4.527 0.013 0.000 0.332 228 F C 0.168 175.974 175.800 0.010 0.000 1.093 228 F CA -1.598 56.376 58.000 -0.045 0.000 1.003 228 F CB 1.009 39.949 39.000 -0.100 0.000 1.151 228 F HN 0.671 nan 8.300 nan 0.000 0.474 229 D N 0.515 121.039 120.400 0.206 0.000 2.363 229 D HA 0.042 4.690 4.640 0.014 0.000 0.240 229 D C 0.720 177.108 176.300 0.146 0.000 1.236 229 D CA -0.193 53.877 54.000 0.115 0.000 0.927 229 D CB 0.548 41.373 40.800 0.041 0.000 1.150 229 D HN 0.663 nan 8.370 nan 0.000 0.458 230 E N 0.050 120.313 120.200 0.105 0.000 2.051 230 E HA -0.258 4.101 4.350 0.014 0.000 0.192 230 E C 1.807 178.339 176.600 -0.114 0.000 0.991 230 E CA 1.099 57.545 56.400 0.075 0.000 0.799 230 E CB -0.277 29.425 29.700 0.003 0.000 0.748 230 E HN 0.447 nan 8.360 nan 0.000 0.449 231 Q N 1.178 120.893 119.800 -0.142 0.000 1.998 231 Q HA -0.244 4.104 4.340 0.014 0.000 0.209 231 Q C 2.156 178.101 176.000 -0.092 0.000 1.002 231 Q CA 2.151 57.859 55.803 -0.157 0.000 0.858 231 Q CB -0.627 28.036 28.738 -0.125 0.000 0.932 231 Q HN 0.243 nan 8.270 nan 0.000 0.416 232 R N 0.020 120.487 120.500 -0.053 0.000 2.136 232 R HA -0.221 4.128 4.340 0.014 0.000 0.242 232 R C 2.074 178.478 176.300 0.173 0.000 1.131 232 R CA 2.283 58.353 56.100 -0.050 0.000 0.937 232 R CB -0.743 29.506 30.300 -0.085 0.000 0.863 232 R HN 0.406 nan 8.270 nan 0.000 0.435 233 T N 0.856 115.580 114.554 0.283 0.000 2.607 233 T HA -0.225 4.133 4.350 0.014 0.000 0.267 233 T C 1.919 176.875 174.700 0.427 0.000 1.049 233 T CA 1.759 64.170 62.100 0.518 0.000 1.162 233 T CB -0.693 68.525 68.868 0.583 0.000 0.863 233 T HN 0.554 nan 8.240 nan 0.000 0.424 234 A N 1.711 124.637 122.820 0.177 0.000 1.859 234 A HA -0.245 4.083 4.320 0.014 0.000 0.218 234 A C 2.556 180.202 177.584 0.103 0.000 1.209 234 A CA 2.787 54.861 52.037 0.062 0.000 0.639 234 A CB -1.693 17.157 19.000 -0.250 0.000 0.835 234 A HN 0.533 nan 8.150 nan 0.000 0.450 235 T N -0.856 113.701 114.554 0.004 0.000 2.536 235 T HA -0.298 4.060 4.350 0.014 0.000 0.263 235 T C 1.707 176.418 174.700 0.019 0.000 1.115 235 T CA 2.208 64.273 62.100 -0.059 0.000 1.180 235 T CB -0.817 67.917 68.868 -0.224 0.000 0.864 235 T HN 0.498 nan 8.240 nan 0.000 0.419 236 Y N 1.271 121.614 120.300 0.071 0.000 2.096 236 Y HA -0.187 4.371 4.550 0.014 0.000 0.278 236 Y C 2.541 178.553 175.900 0.188 0.000 1.192 236 Y CA 0.991 59.177 58.100 0.144 0.000 1.143 236 Y CB -0.679 37.939 38.460 0.263 0.000 0.963 236 Y HN 0.206 nan 8.280 nan 0.000 0.505 237 I N -0.521 120.279 120.570 0.383 0.000 2.142 237 I HA -0.284 3.895 4.170 0.014 0.000 0.240 237 I C 2.172 178.396 176.117 0.179 0.000 1.078 237 I CA 1.941 63.398 61.300 0.262 0.000 1.343 237 I CB -1.840 36.311 38.000 0.251 0.000 1.046 237 I HN 0.269 nan 8.210 nan 0.000 0.405 238 T N 1.480 116.127 114.554 0.154 0.000 2.570 238 T HA -0.240 4.118 4.350 0.014 0.000 0.266 238 T C 1.715 176.480 174.700 0.109 0.000 1.071 238 T CA 1.877 64.045 62.100 0.114 0.000 1.172 238 T CB -0.678 68.239 68.868 0.081 0.000 0.864 238 T HN 0.449 nan 8.240 nan 0.000 0.421 239 E N 1.388 121.648 120.200 0.101 0.000 2.068 239 E HA -0.188 4.170 4.350 0.014 0.000 0.207 239 E C 2.327 178.985 176.600 0.097 0.000 1.032 239 E CA 1.208 57.668 56.400 0.100 0.000 0.839 239 E CB -0.643 29.107 29.700 0.084 0.000 0.758 239 E HN 0.335 nan 8.360 nan 0.000 0.457 240 L N 0.690 121.991 121.223 0.131 0.000 1.991 240 L HA -0.329 4.019 4.340 0.014 0.000 0.221 240 L C 2.653 179.576 176.870 0.089 0.000 1.079 240 L CA 1.789 56.699 54.840 0.117 0.000 0.778 240 L CB -0.571 41.578 42.059 0.151 0.000 0.893 240 L HN 0.213 nan 8.230 nan 0.000 0.437 241 A N 0.095 122.976 122.820 0.102 0.000 1.859 241 A HA -0.294 4.034 4.320 0.014 0.000 0.217 241 A C 1.916 179.558 177.584 0.096 0.000 1.198 241 A CA 2.291 54.388 52.037 0.100 0.000 0.629 241 A CB -0.991 18.068 19.000 0.098 0.000 0.830 241 A HN 0.655 nan 8.150 nan 0.000 0.446 242 N N 0.349 119.101 118.700 0.085 0.000 2.036 242 N HA -0.218 4.531 4.740 0.014 0.000 0.195 242 N C 2.065 177.536 175.510 -0.066 0.000 1.037 242 N CA 1.614 54.717 53.050 0.089 0.000 0.855 242 N CB -0.540 38.044 38.487 0.162 0.000 1.033 242 N HN 0.506 nan 8.380 nan 0.000 0.423 243 A N 1.897 124.568 122.820 -0.249 0.000 1.915 243 A HA -0.192 4.137 4.320 0.014 0.000 0.220 243 A C 2.425 179.928 177.584 -0.135 0.000 1.198 243 A CA 1.515 53.280 52.037 -0.453 0.000 0.647 243 A CB -0.985 17.891 19.000 -0.208 0.000 0.825 243 A HN 0.205 nan 8.150 nan 0.000 0.456 244 L N -0.895 120.358 121.223 0.050 0.000 1.988 244 L HA -0.149 4.199 4.340 0.014 0.000 0.207 244 L C 2.908 180.028 176.870 0.416 0.000 1.071 244 L CA 1.543 56.523 54.840 0.233 0.000 0.744 244 L CB -0.618 41.660 42.059 0.364 0.000 0.893 244 L HN 0.528 nan 8.230 nan 0.000 0.433 245 S N -0.687 115.204 115.700 0.318 0.000 2.389 245 S HA -0.358 4.120 4.470 0.014 0.000 0.231 245 S C 2.093 176.868 174.600 0.292 0.000 1.052 245 S CA 2.019 60.392 58.200 0.288 0.000 1.053 245 S CB -0.575 62.735 63.200 0.183 0.000 0.886 245 S HN 0.510 nan 8.310 nan 0.000 0.456 246 Y N 0.797 121.158 120.300 0.102 0.000 2.163 246 Y HA -0.155 4.403 4.550 0.014 0.000 0.288 246 Y C 2.700 178.642 175.900 0.070 0.000 1.136 246 Y CA 1.756 59.917 58.100 0.101 0.000 1.147 246 Y CB -0.730 37.790 38.460 0.101 0.000 0.987 246 Y HN 0.449 nan 8.280 nan 0.000 0.509 247 C N 0.583 120.118 119.300 0.391 0.000 2.432 247 C HA -0.211 4.258 4.460 0.014 0.000 0.277 247 C C 2.346 177.350 174.990 0.023 0.000 1.249 247 C CA 1.712 60.833 59.018 0.172 0.000 1.725 247 C CB -1.678 25.985 27.740 -0.128 0.000 2.028 247 C HN 0.672 nan 8.230 nan 0.000 0.477 248 H N 1.271 120.431 119.070 0.150 0.000 2.524 248 H HA -0.054 4.510 4.556 0.014 0.000 0.282 248 H C 2.370 177.748 175.328 0.084 0.000 1.016 248 H CA 1.340 57.455 56.048 0.111 0.000 1.270 248 H CB -0.357 29.461 29.762 0.094 0.000 1.394 248 H HN 0.611 nan 8.280 nan 0.000 0.568 249 S N 1.230 117.028 115.700 0.163 0.000 2.420 249 S HA -0.192 4.287 4.470 0.014 0.000 0.237 249 S C 1.409 176.035 174.600 0.042 0.000 1.023 249 S CA 1.104 59.339 58.200 0.057 0.000 0.991 249 S CB -0.093 63.071 63.200 -0.060 0.000 0.792 249 S HN 0.457 nan 8.310 nan 0.000 0.488 250 K N 0.579 121.021 120.400 0.070 0.000 2.493 250 K HA 0.380 4.709 4.320 0.014 0.000 0.207 250 K C 0.776 177.480 176.600 0.173 0.000 1.033 250 K CA 0.314 56.660 56.287 0.098 0.000 1.161 250 K CB 0.145 32.716 32.500 0.118 0.000 0.873 250 K HN 0.365 nan 8.250 nan 0.000 0.491 251 R N 0.169 120.770 120.500 0.168 0.000 3.405 251 R HA -0.145 4.203 4.340 0.014 0.000 0.258 251 R C -0.185 176.252 176.300 0.228 0.000 1.030 251 R CA 1.295 57.516 56.100 0.203 0.000 0.691 251 R CB -3.310 27.097 30.300 0.178 0.000 1.093 251 R HN 0.085 nan 8.270 nan 0.000 0.448 252 V N 0.975 120.950 119.914 0.102 0.000 2.435 252 V HA 0.793 4.922 4.120 0.014 0.000 0.290 252 V C 0.691 176.706 176.094 -0.133 0.000 1.030 252 V CA -0.347 61.905 62.300 -0.080 0.000 0.881 252 V CB 1.732 33.522 31.823 -0.056 0.000 0.983 252 V HN 0.738 nan 8.190 nan 0.000 0.445 253 I N 0.473 120.996 120.570 -0.079 0.000 2.509 253 I HA 0.570 4.748 4.170 0.014 0.000 0.293 253 I C 0.816 176.976 176.117 0.073 0.000 1.020 253 I CA -0.632 60.677 61.300 0.015 0.000 1.088 253 I CB 1.831 39.922 38.000 0.150 0.000 1.267 253 I HN 0.504 nan 8.210 nan 0.000 0.430 254 H N 6.170 125.207 119.070 -0.054 0.000 2.266 254 H HA 0.153 4.717 4.556 0.013 0.000 0.308 254 H C 0.767 176.076 175.328 -0.030 0.000 1.057 254 H CA 2.180 58.154 56.048 -0.122 0.000 1.330 254 H CB 0.307 29.926 29.762 -0.239 0.000 1.400 254 H HN 0.781 nan 8.280 nan 0.000 0.503 255 R N -0.590 119.956 120.500 0.076 0.000 3.936 255 R HA -0.152 4.196 4.340 0.014 0.000 0.366 255 R C -0.406 175.821 176.300 -0.121 0.000 1.158 255 R CA 0.973 57.071 56.100 -0.003 0.000 0.969 255 R CB -1.939 28.410 30.300 0.081 0.000 1.504 255 R HN 0.330 nan 8.270 nan 0.000 0.538 256 D N 0.305 120.436 120.400 -0.449 0.000 2.636 256 D HA 0.257 4.905 4.640 0.014 0.000 0.270 256 D C -0.008 175.904 176.300 -0.646 0.000 1.430 256 D CA -0.208 53.519 54.000 -0.455 0.000 0.796 256 D CB 0.445 41.067 40.800 -0.295 0.000 1.117 256 D HN 0.197 nan 8.370 nan 0.000 0.480 257 I N 2.283 122.495 120.570 -0.596 0.000 2.529 257 I HA 0.158 4.336 4.170 0.014 0.000 0.284 257 I C 0.383 176.177 176.117 -0.537 0.000 1.082 257 I CA 0.340 61.353 61.300 -0.478 0.000 1.406 257 I CB 0.646 38.477 38.000 -0.282 0.000 1.405 257 I HN 0.013 nan 8.210 nan 0.000 0.548 258 K N 5.138 125.212 120.400 -0.543 0.000 2.774 258 K HA 0.256 4.585 4.320 0.014 0.000 0.283 258 K C -3.036 173.368 176.600 -0.326 0.000 1.050 258 K CA -1.182 54.609 56.287 -0.827 0.000 0.872 258 K CB 0.999 32.789 32.500 -1.185 0.000 1.434 258 K HN -0.015 nan 8.250 nan 0.000 0.372 259 P HA -0.265 nan 4.420 nan 0.000 0.218 259 P C 0.391 177.746 177.300 0.091 0.000 1.152 259 P CA 1.602 64.785 63.100 0.138 0.000 0.857 259 P CB 0.029 31.930 31.700 0.335 0.000 0.787 260 E N -1.662 118.520 120.200 -0.029 0.000 2.321 260 E HA 0.017 4.375 4.350 0.014 0.000 0.189 260 E C 0.263 176.827 176.600 -0.060 0.000 1.125 260 E CA 0.290 56.649 56.400 -0.067 0.000 1.005 260 E CB -0.741 28.796 29.700 -0.272 0.000 1.140 260 E HN 0.219 nan 8.360 nan 0.000 0.457 261 N N 0.439 119.111 118.700 -0.047 0.000 2.142 261 N HA 0.217 4.965 4.740 0.014 0.000 0.233 261 N C -1.060 174.459 175.510 0.014 0.000 1.335 261 N CA -0.013 53.017 53.050 -0.032 0.000 0.837 261 N CB 0.853 39.279 38.487 -0.103 0.000 1.238 261 N HN 0.120 nan 8.380 nan 0.000 0.501 262 L N 1.141 122.389 121.223 0.040 0.000 2.372 262 L HA 0.575 4.923 4.340 0.014 0.000 0.274 262 L C -0.381 176.539 176.870 0.084 0.000 0.988 262 L CA -0.553 54.335 54.840 0.080 0.000 0.833 262 L CB 1.928 44.059 42.059 0.121 0.000 1.236 262 L HN -0.277 nan 8.230 nan 0.000 0.410 263 L N 3.264 124.529 121.223 0.071 0.000 2.347 263 L HA 0.637 4.985 4.340 0.014 0.000 0.268 263 L C -0.541 176.361 176.870 0.053 0.000 1.019 263 L CA -0.806 54.059 54.840 0.043 0.000 0.806 263 L CB 1.467 43.527 42.059 0.001 0.000 1.339 263 L HN 0.413 nan 8.230 nan 0.000 0.463 264 L N 0.446 121.678 121.223 0.014 0.000 2.343 264 L HA 0.522 4.871 4.340 0.014 0.000 0.278 264 L C 0.425 177.278 176.870 -0.029 0.000 0.996 264 L CA -0.592 54.258 54.840 0.016 0.000 0.831 264 L CB 1.384 43.459 42.059 0.026 0.000 1.232 264 L HN 0.638 nan 8.230 nan 0.000 0.413 265 G N 0.776 109.568 108.800 -0.013 0.000 2.683 265 G HA2 0.149 4.117 3.960 0.014 0.000 0.260 265 G HA3 0.149 4.117 3.960 0.014 0.000 0.260 265 G C 1.072 175.961 174.900 -0.018 0.000 1.238 265 G CA 0.238 45.327 45.100 -0.017 0.000 0.934 265 G HN 0.745 nan 8.290 nan 0.000 0.534 266 S N -0.433 115.266 115.700 -0.002 0.000 2.368 266 S HA -0.088 4.390 4.470 0.014 0.000 0.225 266 S C 2.410 177.006 174.600 -0.008 0.000 1.030 266 S CA 1.599 59.801 58.200 0.003 0.000 0.999 266 S CB -0.521 62.692 63.200 0.021 0.000 0.844 266 S HN 1.137 nan 8.310 nan 0.000 0.459 267 A N 0.864 123.679 122.820 -0.009 0.000 2.248 267 A HA 0.462 4.791 4.320 0.014 0.000 0.210 267 A C 1.881 179.441 177.584 -0.040 0.000 1.174 267 A CA 0.958 52.982 52.037 -0.021 0.000 0.750 267 A CB -1.360 17.630 19.000 -0.018 0.000 0.780 267 A HN 1.671 nan 8.150 nan 0.000 0.478 268 G N -0.377 108.400 108.800 -0.038 0.000 2.175 268 G HA2 -0.262 3.707 3.960 0.014 0.000 0.244 268 G HA3 -0.262 3.707 3.960 0.014 0.000 0.244 268 G C 0.103 174.960 174.900 -0.072 0.000 0.982 268 G CA 0.278 45.344 45.100 -0.057 0.000 0.641 268 G HN 0.911 nan 8.290 nan 0.000 0.527 269 E N 0.351 120.521 120.200 -0.049 0.000 2.455 269 E HA 0.220 4.579 4.350 0.014 0.000 0.259 269 E C 0.224 176.827 176.600 0.006 0.000 1.245 269 E CA -0.190 56.187 56.400 -0.039 0.000 1.013 269 E CB 0.926 30.624 29.700 -0.004 0.000 0.978 269 E HN 0.743 nan 8.360 nan 0.000 0.479 270 L N 0.462 121.709 121.223 0.040 0.000 2.280 270 L HA 0.349 4.697 4.340 0.014 0.000 0.287 270 L C -0.543 176.391 176.870 0.106 0.000 1.023 270 L CA -0.544 54.373 54.840 0.128 0.000 0.819 270 L CB 0.590 42.783 42.059 0.224 0.000 1.212 270 L HN 0.407 nan 8.230 nan 0.000 0.420 271 K N 6.008 126.464 120.400 0.093 0.000 2.221 271 K HA 0.473 4.801 4.320 0.014 0.000 0.258 271 K C -0.890 175.761 176.600 0.085 0.000 0.944 271 K CA -0.850 55.484 56.287 0.078 0.000 0.823 271 K CB 2.726 35.257 32.500 0.051 0.000 1.113 271 K HN 0.572 nan 8.250 nan 0.000 0.431 272 I N -0.241 120.381 120.570 0.088 0.000 2.392 272 I HA 0.662 4.841 4.170 0.014 0.000 0.295 272 I C -0.573 175.630 176.117 0.142 0.000 0.985 272 I CA 0.107 61.462 61.300 0.091 0.000 1.221 272 I CB 1.657 39.699 38.000 0.070 0.000 1.366 272 I HN 0.717 nan 8.210 nan 0.000 0.467 273 A N 3.863 126.762 122.820 0.131 0.000 2.539 273 A HA 0.713 5.041 4.320 0.014 0.000 0.272 273 A C -0.584 177.101 177.584 0.167 0.000 1.286 273 A CA -0.248 51.927 52.037 0.229 0.000 0.792 273 A CB 0.174 19.260 19.000 0.143 0.000 1.355 273 A HN 0.971 nan 8.150 nan 0.000 0.472 274 D N -1.593 118.961 120.400 0.256 0.000 4.075 274 D HA -0.158 4.490 4.640 0.014 0.000 0.228 274 D C -1.240 175.177 176.300 0.194 0.000 1.057 274 D CA 0.698 54.820 54.000 0.204 0.000 1.199 274 D CB -0.917 39.945 40.800 0.104 0.000 0.777 274 D HN 0.372 nan 8.370 nan 0.000 0.388 275 F N 2.438 122.373 119.950 -0.025 0.000 2.732 275 F HA 0.421 4.956 4.527 0.013 0.000 0.312 275 F C 1.934 177.696 175.800 -0.064 0.000 1.240 275 F CA -0.138 57.823 58.000 -0.065 0.000 1.211 275 F CB 0.742 39.617 39.000 -0.208 0.000 1.331 275 F HN 0.374 nan 8.300 nan 0.000 0.537 276 G N -0.328 108.514 108.800 0.069 0.000 2.440 276 G HA2 -0.269 3.699 3.960 0.014 0.000 0.218 276 G HA3 -0.269 3.699 3.960 0.014 0.000 0.218 276 G C 0.489 175.172 174.900 -0.360 0.000 1.154 276 G CA 0.496 45.489 45.100 -0.178 0.000 0.767 276 G HN 0.568 nan 8.290 nan 0.000 0.552 277 W N 0.915 122.257 121.300 0.071 0.000 1.380 277 W HA 0.440 5.109 4.660 0.015 0.000 0.298 277 W C 0.243 176.822 176.519 0.100 0.000 0.837 277 W CA -0.559 56.829 57.345 0.073 0.000 2.343 277 W CB 0.523 30.016 29.460 0.055 0.000 2.070 277 W HN 0.132 nan 8.180 nan 0.000 0.500 278 S N -0.001 115.851 115.700 0.252 0.000 3.315 278 S HA 0.394 4.872 4.470 0.014 0.000 0.195 278 S C -0.040 174.595 174.600 0.058 0.000 1.394 278 S CA -0.484 57.822 58.200 0.176 0.000 0.983 278 S CB 0.542 63.863 63.200 0.202 0.000 1.370 278 S HN 0.134 nan 8.310 nan 0.000 0.491 279 V N 1.907 121.860 119.914 0.066 0.000 5.806 279 V HA 0.589 4.718 4.120 0.014 0.000 0.274 279 V C -0.211 175.660 176.094 -0.372 0.000 1.486 279 V CA 0.130 62.410 62.300 -0.034 0.000 0.635 279 V CB 1.136 33.062 31.823 0.172 0.000 1.369 279 V HN 0.880 nan 8.190 nan 0.000 0.377 293 L N 3.170 124.289 121.223 -0.174 0.000 2.609 293 L HA 0.402 4.750 4.340 0.014 0.000 0.230 293 L C 2.205 178.994 176.870 -0.135 0.000 1.087 293 L CA 0.573 55.287 54.840 -0.211 0.000 0.874 293 L CB -0.198 41.629 42.059 -0.388 0.000 1.114 293 L HN 0.717 nan 8.230 nan 0.000 0.488 294 D N -0.049 120.256 120.400 -0.157 0.000 2.244 294 D HA -0.269 4.380 4.640 0.014 0.000 0.197 294 D C 1.396 177.463 176.300 -0.388 0.000 1.006 294 D CA 1.981 55.789 54.000 -0.321 0.000 0.888 294 D CB 0.066 40.514 40.800 -0.586 0.000 0.912 294 D HN 0.426 nan 8.370 nan 0.000 0.452 295 Y N -0.349 119.994 120.300 0.072 0.000 2.442 295 Y HA 0.245 4.803 4.550 0.014 0.000 0.250 295 Y C 0.936 176.958 175.900 0.204 0.000 1.113 295 Y CA -0.288 57.889 58.100 0.129 0.000 1.273 295 Y CB 0.300 38.775 38.460 0.024 0.000 1.138 295 Y HN -0.194 nan 8.280 nan 0.000 0.522 296 L N 3.946 125.247 121.223 0.131 0.000 2.331 296 L HA 0.299 4.647 4.340 0.014 0.000 0.278 296 L C -2.210 174.434 176.870 -0.377 0.000 1.106 296 L CA -2.121 52.654 54.840 -0.109 0.000 0.824 296 L CB 0.291 42.212 42.059 -0.231 0.000 1.142 296 L HN -0.175 nan 8.230 nan 0.000 0.443 297 P HA 0.200 nan 4.420 nan 0.000 0.275 297 P C -2.323 174.371 177.300 -1.011 0.000 1.266 297 P CA -1.540 60.528 63.100 -1.719 0.000 0.793 297 P CB 0.233 31.062 31.700 -1.452 0.000 1.074 298 P HA -0.196 nan 4.420 nan 0.000 0.214 298 P C 1.663 178.666 177.300 -0.495 0.000 1.163 298 P CA 1.739 64.437 63.100 -0.670 0.000 0.883 298 P CB -0.408 30.745 31.700 -0.913 0.000 0.788 299 E N -0.510 119.397 120.200 -0.489 0.000 2.172 299 E HA -0.299 4.059 4.350 0.014 0.000 0.213 299 E C 2.027 178.436 176.600 -0.319 0.000 1.051 299 E CA 1.632 57.848 56.400 -0.307 0.000 0.860 299 E CB -1.226 28.329 29.700 -0.243 0.000 0.755 299 E HN 0.253 nan 8.360 nan 0.000 0.462 300 M N 1.289 120.607 119.600 -0.469 0.000 2.191 300 M HA 0.017 4.506 4.480 0.014 0.000 0.262 300 M C 2.512 178.557 176.300 -0.426 0.000 1.083 300 M CA 1.077 56.047 55.300 -0.549 0.000 1.154 300 M CB -0.037 32.178 32.600 -0.641 0.000 1.344 300 M HN 0.253 nan 8.290 nan 0.000 0.431 301 I N -0.232 120.068 120.570 -0.450 0.000 2.657 301 I HA -0.143 4.035 4.170 0.014 0.000 0.261 301 I C 0.007 175.888 176.117 -0.393 0.000 1.212 301 I CA 1.208 62.223 61.300 -0.475 0.000 1.453 301 I CB -0.805 36.799 38.000 -0.660 0.000 1.092 301 I HN 0.365 nan 8.210 nan 0.000 0.452 307 D N 1.706 122.154 120.400 0.079 0.000 2.624 307 D HA 0.112 4.760 4.640 0.014 0.000 0.257 307 D C 0.797 177.175 176.300 0.131 0.000 1.167 307 D CA -0.652 53.393 54.000 0.075 0.000 1.086 307 D CB 0.436 41.271 40.800 0.057 0.000 1.210 307 D HN 0.414 nan 8.370 nan 0.000 0.631 308 E N -0.529 119.757 120.200 0.143 0.000 2.273 308 E HA -0.168 4.191 4.350 0.014 0.000 0.198 308 E C 1.478 178.125 176.600 0.077 0.000 1.002 308 E CA 1.041 57.550 56.400 0.183 0.000 0.828 308 E CB -0.163 29.602 29.700 0.107 0.000 0.747 308 E HN 0.205 nan 8.360 nan 0.000 0.491 309 K N 0.182 120.620 120.400 0.064 0.000 2.032 309 K HA -0.186 4.142 4.320 0.014 0.000 0.218 309 K C 1.978 178.639 176.600 0.102 0.000 1.054 309 K CA 1.362 57.688 56.287 0.065 0.000 0.941 309 K CB -1.063 31.474 32.500 0.060 0.000 0.720 309 K HN 0.131 nan 8.250 nan 0.000 0.449 310 V N 1.656 121.631 119.914 0.100 0.000 2.257 310 V HA -0.381 3.747 4.120 0.014 0.000 0.257 310 V C 1.819 178.004 176.094 0.151 0.000 1.077 310 V CA 2.480 64.825 62.300 0.076 0.000 1.063 310 V CB -0.806 31.061 31.823 0.075 0.000 0.664 310 V HN 0.280 nan 8.190 nan 0.000 0.450 311 D N 0.054 120.557 120.400 0.171 0.000 2.087 311 D HA -0.132 4.517 4.640 0.014 0.000 0.192 311 D C 2.238 178.636 176.300 0.163 0.000 0.993 311 D CA 1.212 55.321 54.000 0.182 0.000 0.828 311 D CB -0.523 40.442 40.800 0.274 0.000 0.968 311 D HN 0.233 nan 8.370 nan 0.000 0.448 312 L N 0.509 121.806 121.223 0.124 0.000 2.030 312 L HA -0.252 4.097 4.340 0.014 0.000 0.222 312 L C 2.391 179.335 176.870 0.124 0.000 1.082 312 L CA 1.715 56.610 54.840 0.091 0.000 0.785 312 L CB -1.546 40.556 42.059 0.071 0.000 0.895 312 L HN 0.451 nan 8.230 nan 0.000 0.439 313 W N 1.421 122.718 121.300 -0.006 0.000 2.298 313 W HA -0.316 4.352 4.660 0.013 0.000 0.328 313 W C 2.582 179.101 176.519 0.000 0.000 1.259 313 W CA 2.470 59.812 57.345 -0.005 0.000 1.251 313 W CB -0.602 28.848 29.460 -0.018 0.000 1.161 313 W HN 0.221 nan 8.180 nan 0.000 0.466 314 S N 1.653 117.550 115.700 0.328 0.000 2.365 314 S HA -0.278 4.200 4.470 0.014 0.000 0.225 314 S C 1.758 176.353 174.600 -0.009 0.000 1.039 314 S CA 1.760 60.081 58.200 0.202 0.000 1.033 314 S CB -1.243 62.087 63.200 0.216 0.000 0.887 314 S HN 0.317 nan 8.310 nan 0.000 0.447 315 L N 2.581 123.798 121.223 -0.010 0.000 2.051 315 L HA -0.093 4.255 4.340 0.014 0.000 0.214 315 L C 2.221 178.997 176.870 -0.156 0.000 1.076 315 L CA 2.118 56.916 54.840 -0.069 0.000 0.758 315 L CB -1.649 40.399 42.059 -0.018 0.000 0.890 315 L HN 0.309 nan 8.230 nan 0.000 0.433 316 G N -0.980 107.694 108.800 -0.209 0.000 2.545 316 G HA2 -0.270 3.698 3.960 0.014 0.000 0.217 316 G HA3 -0.270 3.698 3.960 0.014 0.000 0.217 316 G C 1.615 176.293 174.900 -0.371 0.000 1.218 316 G CA 1.465 46.368 45.100 -0.329 0.000 0.787 316 G HN 0.332 nan 8.290 nan 0.000 0.571 317 V N 0.876 120.520 119.914 -0.449 0.000 2.250 317 V HA -0.201 3.928 4.120 0.014 0.000 0.250 317 V C 2.825 178.801 176.094 -0.196 0.000 1.060 317 V CA 1.802 63.880 62.300 -0.370 0.000 1.030 317 V CB -0.513 31.178 31.823 -0.220 0.000 0.643 317 V HN 0.354 nan 8.190 nan 0.000 0.445 318 L N -0.633 120.499 121.223 -0.151 0.000 2.042 318 L HA -0.290 4.058 4.340 0.014 0.000 0.210 318 L C 2.683 179.209 176.870 -0.573 0.000 1.076 318 L CA 2.485 57.148 54.840 -0.294 0.000 0.749 318 L CB -0.581 41.262 42.059 -0.360 0.000 0.893 318 L HN 0.631 nan 8.230 nan 0.000 0.432 319 C N -0.933 118.130 119.300 -0.395 0.000 2.413 319 C HA -0.279 4.189 4.460 0.014 0.000 0.276 319 C C 2.723 177.645 174.990 -0.113 0.000 1.236 319 C CA 1.095 59.954 59.018 -0.264 0.000 1.735 319 C CB -0.969 26.674 27.740 -0.162 0.000 2.031 319 C HN 0.611 nan 8.230 nan 0.000 0.474 320 Y N 1.553 121.702 120.300 -0.253 0.000 2.030 320 Y HA -0.246 4.313 4.550 0.014 0.000 0.274 320 Y C 2.456 178.303 175.900 -0.089 0.000 1.153 320 Y CA 2.684 60.663 58.100 -0.201 0.000 1.115 320 Y CB -0.957 37.313 38.460 -0.317 0.000 0.969 320 Y HN 0.510 nan 8.280 nan 0.000 0.488 321 E N -0.581 119.745 120.200 0.210 0.000 2.068 321 E HA -0.295 4.063 4.350 0.014 0.000 0.207 321 E C 2.083 178.785 176.600 0.170 0.000 1.032 321 E CA 2.145 58.656 56.400 0.185 0.000 0.839 321 E CB -0.508 29.295 29.700 0.173 0.000 0.758 321 E HN 0.444 nan 8.360 nan 0.000 0.457 322 F N -0.068 119.852 119.950 -0.050 0.000 2.176 322 F HA -0.204 4.331 4.527 0.013 0.000 0.301 322 F C 2.064 177.815 175.800 -0.081 0.000 1.071 322 F CA 1.153 59.093 58.000 -0.099 0.000 1.289 322 F CB -0.513 38.583 39.000 0.160 0.000 1.028 322 F HN 0.133 nan 8.300 nan 0.000 0.494 323 L N -2.513 118.802 121.223 0.153 0.000 2.470 323 L HA 0.049 4.397 4.340 0.014 0.000 0.219 323 L C 1.877 178.801 176.870 0.090 0.000 1.071 323 L CA 0.127 55.034 54.840 0.111 0.000 0.850 323 L CB -0.188 41.905 42.059 0.056 0.000 1.040 323 L HN -0.205 nan 8.230 nan 0.000 0.475 324 V N -1.054 118.851 119.914 -0.015 0.000 2.908 324 V HA 0.398 4.526 4.120 0.014 0.000 0.240 324 V C 1.661 177.801 176.094 0.076 0.000 1.117 324 V CA 1.142 63.467 62.300 0.041 0.000 1.133 324 V CB 0.508 32.205 31.823 -0.209 0.000 0.857 324 V HN 0.506 nan 8.190 nan 0.000 0.478 325 G N 0.967 109.784 108.800 0.030 0.000 2.316 325 G HA2 -0.151 3.817 3.960 0.014 0.000 0.203 325 G HA3 -0.151 3.817 3.960 0.014 0.000 0.203 325 G C 0.235 175.156 174.900 0.036 0.000 0.999 325 G CA 0.106 45.198 45.100 -0.014 0.000 0.649 325 G HN 0.620 nan 8.290 nan 0.000 0.489 326 K N 0.123 120.583 120.400 0.101 0.000 2.400 326 K HA 0.752 5.081 4.320 0.014 0.000 0.246 326 K C -3.424 173.233 176.600 0.094 0.000 0.995 326 K CA -2.333 54.008 56.287 0.090 0.000 0.840 326 K CB 2.780 35.318 32.500 0.064 0.000 1.293 326 K HN 0.007 nan 8.250 nan 0.000 0.445 327 P HA 0.179 nan 4.420 nan 0.000 0.274 327 P C -2.233 174.765 177.300 -0.503 0.000 1.231 327 P CA -1.599 61.346 63.100 -0.258 0.000 0.790 327 P CB 0.278 31.771 31.700 -0.346 0.000 0.951 328 P HA -0.075 nan 4.420 nan 0.000 0.223 328 P C 0.128 176.805 177.300 -1.039 0.000 1.144 328 P CA 1.509 63.656 63.100 -1.589 0.000 0.783 328 P CB -0.208 30.204 31.700 -2.147 0.000 0.771 329 F N -1.856 117.918 119.950 -0.292 0.000 2.706 329 F HA 0.232 4.767 4.527 0.014 0.000 0.313 329 F C 0.813 176.533 175.800 -0.134 0.000 1.096 329 F CA -1.195 56.708 58.000 -0.163 0.000 1.219 329 F CB -0.647 38.283 39.000 -0.116 0.000 1.051 329 F HN -0.213 nan 8.300 nan 0.000 0.568 330 E N 2.157 122.336 120.200 -0.035 0.000 3.131 330 E HA 0.153 4.511 4.350 0.014 0.000 0.258 330 E C -0.131 176.476 176.600 0.011 0.000 0.901 330 E CA 0.187 56.572 56.400 -0.024 0.000 0.964 330 E CB 0.386 30.066 29.700 -0.033 0.000 0.903 330 E HN 0.307 nan 8.360 nan 0.000 0.537 331 A N 4.517 127.344 122.820 0.012 0.000 2.454 331 A HA 0.290 4.618 4.320 0.014 0.000 0.302 331 A C 0.409 178.004 177.584 0.018 0.000 1.079 331 A CA -0.758 51.290 52.037 0.019 0.000 0.731 331 A CB 1.426 20.440 19.000 0.023 0.000 1.299 331 A HN 0.677 nan 8.150 nan 0.000 0.413 332 N N 0.019 118.734 118.700 0.025 0.000 2.459 332 N HA 0.011 4.759 4.740 0.014 0.000 0.181 332 N C -0.236 175.300 175.510 0.043 0.000 1.046 332 N CA 1.125 54.193 53.050 0.031 0.000 0.904 332 N CB 0.239 38.742 38.487 0.027 0.000 0.964 332 N HN 0.595 nan 8.380 nan 0.000 0.444 333 T N -0.762 113.822 114.554 0.051 0.000 2.921 333 T HA 0.128 4.486 4.350 0.014 0.000 0.297 333 T C 0.446 175.216 174.700 0.117 0.000 1.013 333 T CA -0.647 61.503 62.100 0.084 0.000 0.990 333 T CB 1.466 70.377 68.868 0.072 0.000 1.023 333 T HN 0.079 nan 8.240 nan 0.000 0.447 334 Y N 3.347 123.660 120.300 0.023 0.000 2.062 334 Y HA -0.353 4.205 4.550 0.014 0.000 0.276 334 Y C 2.247 178.177 175.900 0.050 0.000 1.189 334 Y CA 2.077 60.194 58.100 0.027 0.000 1.130 334 Y CB 0.193 38.666 38.460 0.021 0.000 0.959 334 Y HN 0.668 nan 8.280 nan 0.000 0.499 335 Q N 0.033 120.061 119.800 0.380 0.000 2.123 335 Q HA -0.146 4.202 4.340 0.014 0.000 0.199 335 Q C 2.189 178.272 176.000 0.139 0.000 0.966 335 Q CA 1.516 57.499 55.803 0.300 0.000 0.845 335 Q CB -0.311 28.542 28.738 0.192 0.000 0.907 335 Q HN 0.603 nan 8.270 nan 0.000 0.439 336 E N 0.101 120.355 120.200 0.090 0.000 2.065 336 E HA -0.252 4.106 4.350 0.014 0.000 0.201 336 E C 1.483 178.103 176.600 0.032 0.000 1.016 336 E CA 1.938 58.364 56.400 0.043 0.000 0.818 336 E CB 0.066 29.790 29.700 0.039 0.000 0.749 336 E HN 0.421 nan 8.360 nan 0.000 0.453 337 T N 0.296 114.860 114.554 0.018 0.000 2.595 337 T HA -0.254 4.104 4.350 0.014 0.000 0.264 337 T C 1.545 176.246 174.700 0.002 0.000 1.058 337 T CA 1.571 63.659 62.100 -0.019 0.000 1.166 337 T CB -1.024 67.781 68.868 -0.105 0.000 0.863 337 T HN 0.404 nan 8.240 nan 0.000 0.415 338 Y N 2.447 122.646 120.300 -0.169 0.000 2.108 338 Y HA -0.372 4.186 4.550 0.014 0.000 0.274 338 Y C 2.797 178.619 175.900 -0.130 0.000 1.229 338 Y CA 2.054 60.061 58.100 -0.155 0.000 1.129 338 Y CB -0.377 38.045 38.460 -0.063 0.000 0.946 338 Y HN 0.320 nan 8.280 nan 0.000 0.509 339 K N 1.100 121.514 120.400 0.023 0.000 1.991 339 K HA -0.207 4.121 4.320 0.014 0.000 0.212 339 K C 1.829 178.398 176.600 -0.052 0.000 1.049 339 K CA 1.872 58.106 56.287 -0.087 0.000 0.932 339 K CB -0.960 31.493 32.500 -0.080 0.000 0.717 339 K HN 0.433 nan 8.250 nan 0.000 0.441 340 R N 0.073 120.553 120.500 -0.033 0.000 2.096 340 R HA -0.022 4.327 4.340 0.014 0.000 0.240 340 R C 2.435 178.615 176.300 -0.199 0.000 1.139 340 R CA 1.749 57.836 56.100 -0.022 0.000 0.952 340 R CB -0.817 29.536 30.300 0.089 0.000 0.854 340 R HN 0.549 nan 8.270 nan 0.000 0.436 341 I N 0.498 120.831 120.570 -0.394 0.000 2.252 341 I HA -0.224 3.954 4.170 0.014 0.000 0.245 341 I C 2.577 178.556 176.117 -0.231 0.000 1.102 341 I CA 1.061 61.968 61.300 -0.655 0.000 1.385 341 I CB -0.302 37.407 38.000 -0.485 0.000 1.064 341 I HN 0.131 nan 8.210 nan 0.000 0.414 342 S N 0.383 116.065 115.700 -0.030 0.000 2.399 342 S HA -0.105 4.374 4.470 0.014 0.000 0.231 342 S C 1.920 176.578 174.600 0.097 0.000 1.022 342 S CA 1.271 59.526 58.200 0.092 0.000 0.983 342 S CB -0.069 63.171 63.200 0.065 0.000 0.803 342 S HN 0.356 nan 8.310 nan 0.000 0.480 343 R N -0.096 120.416 120.500 0.019 0.000 2.365 343 R HA 0.241 4.590 4.340 0.014 0.000 0.223 343 R C 0.107 176.440 176.300 0.055 0.000 0.899 343 R CA 0.340 56.446 56.100 0.010 0.000 1.059 343 R CB 0.543 30.824 30.300 -0.033 0.000 1.086 343 R HN 0.249 nan 8.270 nan 0.000 0.522 344 V N 2.328 122.308 119.914 0.109 0.000 6.241 344 V HA -0.214 3.915 4.120 0.014 0.000 0.296 344 V C -0.627 175.567 176.094 0.166 0.000 0.558 344 V CA 1.070 63.532 62.300 0.269 0.000 0.647 344 V CB -1.927 30.070 31.823 0.290 0.000 0.380 344 V HN 0.417 nan 8.190 nan 0.000 0.685 345 E N 1.798 122.139 120.200 0.235 0.000 2.173 345 E HA 0.620 4.979 4.350 0.014 0.000 0.249 345 E C -0.251 176.413 176.600 0.107 0.000 0.923 345 E CA -0.383 56.045 56.400 0.047 0.000 0.754 345 E CB 0.959 30.670 29.700 0.019 0.000 1.177 345 E HN 0.733 nan 8.360 nan 0.000 0.430 346 F N -0.675 119.214 119.950 -0.100 0.000 2.620 346 F HA 0.784 5.320 4.527 0.014 0.000 0.320 346 F C -0.607 174.962 175.800 -0.385 0.000 1.069 346 F CA -1.009 56.780 58.000 -0.352 0.000 0.953 346 F CB 1.860 40.451 39.000 -0.681 0.000 1.322 346 F HN -0.002 nan 8.300 nan 0.000 0.479 347 T N -0.426 114.089 114.554 -0.065 0.000 3.293 347 T HA 0.468 4.826 4.350 0.014 0.000 0.320 347 T C -1.143 173.550 174.700 -0.012 0.000 0.995 347 T CA -0.563 61.434 62.100 -0.172 0.000 1.041 347 T CB 0.196 68.985 68.868 -0.133 0.000 1.058 347 T HN 0.597 nan 8.240 nan 0.000 0.453 348 F N 4.108 124.152 119.950 0.158 0.000 2.495 348 F HA 0.366 4.902 4.527 0.014 0.000 0.365 348 F C -1.115 174.594 175.800 -0.152 0.000 1.090 348 F CA -1.661 56.329 58.000 -0.017 0.000 1.235 348 F CB 0.310 39.269 39.000 -0.069 0.000 1.119 348 F HN 0.367 nan 8.300 nan 0.000 0.562 349 P HA -0.042 nan 4.420 nan 0.000 0.271 349 P C 0.148 177.253 177.300 -0.325 0.000 1.233 349 P CA -0.194 62.715 63.100 -0.318 0.000 0.789 349 P CB 0.858 32.135 31.700 -0.706 0.000 0.951 350 D N 0.143 120.423 120.400 -0.199 0.000 2.178 350 D HA -0.124 4.525 4.640 0.014 0.000 0.201 350 D C 1.499 177.769 176.300 -0.050 0.000 0.980 350 D CA 1.318 55.275 54.000 -0.072 0.000 0.842 350 D CB -0.288 40.519 40.800 0.011 0.000 0.948 350 D HN 0.541 nan 8.370 nan 0.000 0.472 351 F N -0.426 119.527 119.950 0.004 0.000 2.804 351 F HA 0.147 4.682 4.527 0.014 0.000 0.303 351 F C 0.765 176.541 175.800 -0.040 0.000 1.154 351 F CA -0.206 57.788 58.000 -0.010 0.000 1.401 351 F CB -0.198 38.798 39.000 -0.007 0.000 1.106 351 F HN -0.335 nan 8.300 nan 0.000 0.568 352 V N 1.635 121.451 119.914 -0.164 0.000 2.248 352 V HA -0.013 4.115 4.120 0.014 0.000 0.309 352 V C 1.116 177.117 176.094 -0.156 0.000 1.722 352 V CA -0.004 62.187 62.300 -0.181 0.000 1.693 352 V CB -1.496 30.041 31.823 -0.477 0.000 1.470 352 V HN 0.468 nan 8.190 nan 0.000 0.518 353 T N 2.565 117.129 114.554 0.016 0.000 2.934 353 T HA 0.377 4.735 4.350 0.014 0.000 0.321 353 T C 0.513 175.200 174.700 -0.021 0.000 1.080 353 T CA 1.669 63.784 62.100 0.026 0.000 1.132 353 T CB 0.098 69.030 68.868 0.107 0.000 1.039 353 T HN 1.583 nan 8.240 nan 0.000 0.543 354 E N 0.879 121.068 120.200 -0.019 0.000 7.387 354 E HA -0.093 4.265 4.350 0.014 0.000 0.443 354 E C 0.853 177.393 176.600 -0.100 0.000 1.431 354 E CA 0.728 57.141 56.400 0.021 0.000 2.661 354 E CB -1.870 27.963 29.700 0.221 0.000 1.310 354 E HN 1.627 nan 8.360 nan 0.000 0.382 355 G N -0.389 108.406 108.800 -0.009 0.000 3.135 355 G HA2 0.437 4.405 3.960 0.014 0.000 0.208 355 G HA3 0.437 4.405 3.960 0.014 0.000 0.208 355 G C 1.427 176.072 174.900 -0.425 0.000 1.212 355 G CA 2.045 47.123 45.100 -0.037 0.000 0.928 355 G HN 1.829 nan 8.290 nan 0.000 0.500 356 A N 1.196 123.477 122.820 -0.899 0.000 1.832 356 A HA 0.076 4.405 4.320 0.014 0.000 0.214 356 A C 2.369 179.389 177.584 -0.939 0.000 1.204 356 A CA 1.269 52.388 52.037 -1.531 0.000 0.606 356 A CB -0.397 17.823 19.000 -1.300 0.000 0.849 356 A HN 0.342 nan 8.150 nan 0.000 0.445 357 R N -0.175 119.829 120.500 -0.826 0.000 2.159 357 R HA -0.285 4.063 4.340 0.014 0.000 0.249 357 R C 2.049 178.106 176.300 -0.405 0.000 1.136 357 R CA 2.164 57.701 56.100 -0.939 0.000 0.951 357 R CB -0.665 29.273 30.300 -0.604 0.000 0.876 357 R HN 0.772 nan 8.270 nan 0.000 0.440 358 D N 0.475 120.726 120.400 -0.248 0.000 2.120 358 D HA -0.211 4.437 4.640 0.014 0.000 0.191 358 D C 1.853 178.056 176.300 -0.161 0.000 0.994 358 D CA 1.494 55.438 54.000 -0.094 0.000 0.838 358 D CB -0.346 40.451 40.800 -0.004 0.000 0.976 358 D HN 0.181 nan 8.370 nan 0.000 0.447 359 L N -0.095 120.919 121.223 -0.348 0.000 2.010 359 L HA -0.244 4.104 4.340 0.014 0.000 0.219 359 L C 2.674 179.371 176.870 -0.288 0.000 1.077 359 L CA 1.659 56.236 54.840 -0.438 0.000 0.773 359 L CB -0.405 41.243 42.059 -0.684 0.000 0.892 359 L HN 0.281 nan 8.230 nan 0.000 0.436 360 I N -0.939 119.442 120.570 -0.314 0.000 2.226 360 I HA -0.306 3.872 4.170 0.014 0.000 0.245 360 I C 2.525 178.568 176.117 -0.124 0.000 1.100 360 I CA 1.384 62.540 61.300 -0.239 0.000 1.374 360 I CB -0.272 37.590 38.000 -0.230 0.000 1.057 360 I HN 0.273 nan 8.210 nan 0.000 0.413 361 S N 0.725 116.458 115.700 0.055 0.000 2.348 361 S HA -0.251 4.227 4.470 0.014 0.000 0.221 361 S C 2.577 177.223 174.600 0.076 0.000 1.033 361 S CA 1.814 60.120 58.200 0.178 0.000 1.010 361 S CB -0.871 62.482 63.200 0.254 0.000 0.891 361 S HN 0.570 nan 8.310 nan 0.000 0.442 362 R N 1.312 121.824 120.500 0.019 0.000 2.133 362 R HA -0.022 4.326 4.340 0.014 0.000 0.247 362 R C 2.179 178.484 176.300 0.009 0.000 1.151 362 R CA 1.786 57.895 56.100 0.015 0.000 0.971 362 R CB -1.641 28.648 30.300 -0.017 0.000 0.866 362 R HN 0.342 nan 8.270 nan 0.000 0.447 363 L N -0.031 121.163 121.223 -0.049 0.000 2.068 363 L HA 0.215 4.563 4.340 0.014 0.000 0.204 363 L C 1.444 178.288 176.870 -0.044 0.000 1.076 363 L CA 1.072 55.876 54.840 -0.060 0.000 0.753 363 L CB -0.680 41.289 42.059 -0.149 0.000 0.910 363 L HN 0.347 nan 8.230 nan 0.000 0.439 364 L N 1.590 122.737 121.223 -0.127 0.000 2.437 364 L HA 0.047 4.395 4.340 0.014 0.000 0.243 364 L C -0.031 176.961 176.870 0.202 0.000 1.346 364 L CA -0.092 54.629 54.840 -0.198 0.000 1.233 364 L CB -0.400 41.435 42.059 -0.373 0.000 1.436 364 L HN -0.007 nan 8.230 nan 0.000 0.416 365 K N -0.440 120.157 120.400 0.329 0.000 2.118 365 K HA 0.202 4.531 4.320 0.014 0.000 0.254 365 K C 0.781 177.656 176.600 0.458 0.000 0.961 365 K CA -0.576 55.919 56.287 0.347 0.000 0.876 365 K CB 1.302 33.935 32.500 0.222 0.000 1.077 365 K HN 0.125 nan 8.250 nan 0.000 0.440 366 H N 1.196 120.410 119.070 0.240 0.000 2.431 366 H HA 0.030 4.594 4.556 0.014 0.000 0.295 366 H C -0.261 175.093 175.328 0.042 0.000 1.038 366 H CA 0.690 56.805 56.048 0.112 0.000 1.360 366 H CB 0.654 30.457 29.762 0.069 0.000 1.433 366 H HN 0.602 nan 8.280 nan 0.000 0.536 367 N N 1.989 120.832 118.700 0.238 0.000 2.508 367 N HA 0.006 4.755 4.740 0.014 0.000 0.253 367 N C -1.951 173.618 175.510 0.099 0.000 1.145 367 N CA -1.526 51.613 53.050 0.149 0.000 0.973 367 N CB 1.082 39.644 38.487 0.124 0.000 1.305 367 N HN 0.056 nan 8.380 nan 0.000 0.506 368 P HA -0.169 nan 4.420 nan 0.000 0.218 368 P C 0.848 178.187 177.300 0.064 0.000 1.152 368 P CA 1.367 64.497 63.100 0.050 0.000 0.857 368 P CB 0.180 31.888 31.700 0.014 0.000 0.787 369 S N -1.420 114.314 115.700 0.057 0.000 2.595 369 S HA -0.115 4.364 4.470 0.014 0.000 0.235 369 S C 1.584 176.218 174.600 0.057 0.000 0.974 369 S CA 0.586 58.817 58.200 0.051 0.000 0.942 369 S CB -0.550 62.676 63.200 0.043 0.000 0.766 369 S HN 0.341 nan 8.310 nan 0.000 0.536 370 Q N 0.406 120.249 119.800 0.072 0.000 2.219 370 Q HA 0.190 4.539 4.340 0.014 0.000 0.209 370 Q C -0.161 175.886 176.000 0.080 0.000 0.854 370 Q CA -0.198 55.649 55.803 0.074 0.000 0.960 370 Q CB 0.408 29.195 28.738 0.082 0.000 1.116 370 Q HN 0.405 nan 8.270 nan 0.000 0.500 371 R N 1.236 121.785 120.500 0.082 0.000 2.500 371 R HA 0.299 4.647 4.340 0.014 0.000 0.275 371 R C -2.020 174.313 176.300 0.054 0.000 1.051 371 R CA -1.543 54.603 56.100 0.077 0.000 1.088 371 R CB 0.319 30.675 30.300 0.095 0.000 1.063 371 R HN 0.123 nan 8.270 nan 0.000 0.511 372 P HA 0.024 nan 4.420 nan 0.000 0.317 372 P C -0.507 176.809 177.300 0.026 0.000 1.316 372 P CA 0.247 63.371 63.100 0.039 0.000 0.744 372 P CB 0.563 32.288 31.700 0.040 0.000 1.521 373 M N -2.704 116.911 119.600 0.024 0.000 2.755 373 M HA 0.404 4.892 4.480 0.014 0.000 0.298 373 M C 1.724 178.034 176.300 0.017 0.000 1.251 373 M CA -0.864 54.439 55.300 0.005 0.000 0.817 373 M CB 0.661 33.264 32.600 0.005 0.000 1.760 373 M HN -0.027 nan 8.290 nan 0.000 0.473 374 L N 0.309 121.537 121.223 0.008 0.000 2.046 374 L HA -0.084 4.265 4.340 0.014 0.000 0.208 374 L C 2.696 179.600 176.870 0.058 0.000 1.077 374 L CA 2.877 57.739 54.840 0.036 0.000 0.747 374 L CB -2.686 39.399 42.059 0.044 0.000 0.896 374 L HN 0.938 nan 8.230 nan 0.000 0.432 375 R N 0.155 120.686 120.500 0.053 0.000 2.132 375 R HA -0.300 4.049 4.340 0.014 0.000 0.233 375 R C 2.186 178.529 176.300 0.071 0.000 1.125 375 R CA 1.992 58.128 56.100 0.060 0.000 0.914 375 R CB -1.854 28.476 30.300 0.051 0.000 0.845 375 R HN 0.820 nan 8.270 nan 0.000 0.431 376 E N 0.229 120.469 120.200 0.068 0.000 2.219 376 E HA -0.136 4.223 4.350 0.014 0.000 0.198 376 E C 2.089 178.761 176.600 0.120 0.000 0.998 376 E CA 1.409 57.861 56.400 0.085 0.000 0.818 376 E CB -0.237 29.508 29.700 0.076 0.000 0.741 376 E HN 0.476 nan 8.360 nan 0.000 0.477 377 V N 0.697 120.673 119.914 0.103 0.000 2.273 377 V HA -0.215 3.914 4.120 0.014 0.000 0.242 377 V C 2.168 178.354 176.094 0.153 0.000 1.035 377 V CA 1.337 63.706 62.300 0.115 0.000 1.013 377 V CB -0.532 31.333 31.823 0.070 0.000 0.652 377 V HN 0.158 nan 8.190 nan 0.000 0.452 378 L N 1.012 122.308 121.223 0.121 0.000 2.127 378 L HA -0.117 4.231 4.340 0.014 0.000 0.211 378 L C 2.882 179.825 176.870 0.121 0.000 1.089 378 L CA 2.371 57.282 54.840 0.118 0.000 0.757 378 L CB -1.530 40.585 42.059 0.095 0.000 0.899 378 L HN 0.509 nan 8.230 nan 0.000 0.434 379 E N -0.080 120.189 120.200 0.114 0.000 2.051 379 E HA -0.227 4.131 4.350 0.014 0.000 0.192 379 E C 1.092 177.765 176.600 0.122 0.000 0.991 379 E CA 1.054 57.512 56.400 0.097 0.000 0.799 379 E CB -1.224 28.523 29.700 0.080 0.000 0.748 379 E HN 0.746 nan 8.360 nan 0.000 0.449 380 H N 1.651 120.767 119.070 0.077 0.000 3.193 380 H HA -0.026 4.539 4.556 0.014 0.000 0.306 380 H C -1.275 174.124 175.328 0.118 0.000 0.960 380 H CA -0.042 56.063 56.048 0.096 0.000 1.375 380 H CB 1.094 30.923 29.762 0.111 0.000 1.321 380 H HN 0.068 nan 8.280 nan 0.000 0.578 381 P HA -0.259 nan 4.420 nan 0.000 0.212 381 P C 1.441 178.766 177.300 0.043 0.000 1.178 381 P CA 1.795 64.772 63.100 -0.206 0.000 0.915 381 P CB -0.360 31.165 31.700 -0.293 0.000 0.788 382 W N 0.720 122.011 121.300 -0.015 0.000 2.304 382 W HA -0.225 4.443 4.660 0.013 0.000 0.315 382 W C 2.228 178.863 176.519 0.195 0.000 1.233 382 W CA 1.446 58.916 57.345 0.208 0.000 1.261 382 W CB -0.738 28.959 29.460 0.395 0.000 1.150 382 W HN -0.224 nan 8.180 nan 0.000 0.494 383 I N 0.028 120.951 120.570 0.588 0.000 2.076 383 I HA -0.346 3.833 4.170 0.014 0.000 0.237 383 I C 2.365 178.511 176.117 0.049 0.000 1.059 383 I CA 2.273 63.723 61.300 0.249 0.000 1.317 383 I CB -1.769 36.409 38.000 0.296 0.000 1.037 383 I HN -0.018 nan 8.210 nan 0.000 0.398 384 T N 1.268 115.877 114.554 0.092 0.000 2.624 384 T HA -0.253 4.105 4.350 0.014 0.000 0.268 384 T C 1.907 176.584 174.700 -0.039 0.000 1.041 384 T CA 2.195 64.308 62.100 0.022 0.000 1.159 384 T CB -0.342 68.538 68.868 0.020 0.000 0.863 384 T HN 0.517 nan 8.240 nan 0.000 0.434 385 A N 1.570 124.349 122.820 -0.068 0.000 1.933 385 A HA -0.104 4.224 4.320 0.014 0.000 0.218 385 A C 2.214 179.701 177.584 -0.162 0.000 1.175 385 A CA 1.566 53.540 52.037 -0.106 0.000 0.628 385 A CB -0.350 18.585 19.000 -0.108 0.000 0.814 385 A HN 0.537 nan 8.150 nan 0.000 0.444 386 N N -0.703 117.843 118.700 -0.255 0.000 2.454 386 N HA 0.018 4.766 4.740 0.014 0.000 0.177 386 N C 1.066 176.451 175.510 -0.209 0.000 1.049 386 N CA 0.651 53.517 53.050 -0.307 0.000 0.887 386 N CB -0.023 38.108 38.487 -0.593 0.000 1.095 386 N HN 0.425 nan 8.380 nan 0.000 0.446 387 S N 0.290 115.897 115.700 -0.154 0.000 2.598 387 S HA 0.183 4.662 4.470 0.014 0.000 0.256 387 S C 0.413 174.966 174.600 -0.079 0.000 1.350 387 S CA -0.067 58.079 58.200 -0.089 0.000 0.984 387 S CB 0.740 63.924 63.200 -0.027 0.000 0.930 387 S HN 0.102 nan 8.310 nan 0.000 0.577 388 S N 0.000 115.659 115.700 -0.068 0.000 2.498 388 S HA 0.000 4.478 4.470 0.014 0.000 0.327 388 S CA 0.000 58.162 58.200 -0.064 0.000 1.107 388 S CB 0.000 63.147 63.200 -0.089 0.000 0.593 388 S HN 0.000 nan 8.310 nan 0.000 0.517