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 3o50_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 GWXXXXXXXX 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 0.000 176.093 176.300 -0.345 0.000 0.893 126 R CA 0.000 55.850 56.100 -0.417 0.000 0.921 126 R CB 0.000 29.912 30.300 -0.647 0.000 0.687 127 Q N 1.763 121.416 119.800 -0.244 0.000 2.400 127 Q HA 0.418 4.759 4.340 0.001 0.000 0.255 127 Q C -0.880 175.159 176.000 0.065 0.000 1.008 127 Q CA -0.483 55.255 55.803 -0.109 0.000 0.841 127 Q CB 0.974 29.667 28.738 -0.075 0.000 1.220 127 Q HN 0.726 nan 8.270 nan 0.000 0.474 128 W N 1.709 122.837 121.300 -0.287 0.000 2.436 128 W HA 0.729 5.390 4.660 0.001 0.000 0.347 128 W C -0.200 175.747 176.519 -0.953 0.000 1.136 128 W CA -0.827 56.237 57.345 -0.468 0.000 1.286 128 W CB 1.791 31.099 29.460 -0.254 0.000 1.253 128 W HN 0.573 nan 8.180 nan 0.000 0.617 129 A N 2.319 124.615 122.820 -0.875 0.000 2.594 129 A HA 0.225 4.546 4.320 0.001 0.000 0.296 129 A C -0.010 177.214 177.584 -0.601 0.000 1.061 129 A CA -0.710 50.735 52.037 -0.986 0.000 0.689 129 A CB 1.259 19.990 19.000 -0.448 0.000 1.280 129 A HN 0.748 nan 8.150 nan 0.000 0.406 130 L N 0.994 122.005 121.223 -0.353 0.000 2.034 130 L HA -0.245 4.096 4.340 0.001 0.000 0.217 130 L C 2.651 179.484 176.870 -0.062 0.000 1.077 130 L CA 2.921 57.710 54.840 -0.086 0.000 0.769 130 L CB -0.312 41.641 42.059 -0.176 0.000 0.890 130 L HN 1.111 nan 8.230 nan 0.000 0.435 131 E N -1.121 118.988 120.200 -0.152 0.000 2.333 131 E HA -0.256 4.095 4.350 0.001 0.000 0.200 131 E C 0.920 177.384 176.600 -0.227 0.000 1.010 131 E CA 1.376 57.685 56.400 -0.151 0.000 0.841 131 E CB -0.332 29.282 29.700 -0.143 0.000 0.757 131 E HN 0.569 nan 8.360 nan 0.000 0.508 132 D N -0.332 119.843 120.400 -0.374 0.000 2.349 132 D HA 0.092 4.733 4.640 0.001 0.000 0.224 132 D C -0.430 175.321 176.300 -0.916 0.000 1.029 132 D CA 0.466 54.042 54.000 -0.707 0.000 0.879 132 D CB 0.104 40.262 40.800 -1.070 0.000 0.906 132 D HN 0.143 nan 8.370 nan 0.000 0.528 133 F N 0.402 120.200 119.950 -0.254 0.000 2.603 133 F HA 0.316 4.844 4.527 0.001 0.000 0.317 133 F C 0.450 176.170 175.800 -0.134 0.000 1.066 133 F CA -1.088 56.797 58.000 -0.191 0.000 0.941 133 F CB 1.725 40.626 39.000 -0.165 0.000 1.291 133 F HN -0.419 nan 8.300 nan 0.000 0.472 134 E N 1.767 122.026 120.200 0.099 0.000 2.156 134 E HA 0.425 4.776 4.350 0.001 0.000 0.279 134 E C -1.173 175.443 176.600 0.026 0.000 0.965 134 E CA -0.820 55.597 56.400 0.028 0.000 0.789 134 E CB 1.919 31.621 29.700 0.002 0.000 1.098 134 E HN 0.268 nan 8.360 nan 0.000 0.397 135 I N 2.720 123.280 120.570 -0.016 0.000 2.342 135 I HA 0.224 4.395 4.170 0.001 0.000 0.291 135 I C 0.904 177.001 176.117 -0.033 0.000 1.010 135 I CA 0.267 61.536 61.300 -0.051 0.000 1.308 135 I CB 1.289 39.189 38.000 -0.167 0.000 1.400 135 I HN 0.550 nan 8.210 nan 0.000 0.488 136 G N 5.737 114.538 108.800 0.001 0.000 2.940 136 G HA2 0.458 4.419 3.960 0.001 0.000 0.164 136 G HA3 0.458 4.419 3.960 0.001 0.000 0.164 136 G C -0.320 174.624 174.900 0.073 0.000 1.326 136 G CA -0.876 44.234 45.100 0.016 0.000 1.020 136 G HN 0.649 nan 8.290 nan 0.000 0.586 137 R N 0.119 120.657 120.500 0.063 0.000 2.679 137 R HA 0.278 4.618 4.340 0.001 0.000 0.268 137 R C -2.642 173.750 176.300 0.154 0.000 1.044 137 R CA -0.716 55.443 56.100 0.098 0.000 1.105 137 R CB -0.064 30.268 30.300 0.053 0.000 0.989 137 R HN 0.077 nan 8.270 nan 0.000 0.447 138 P HA -0.007 nan 4.420 nan 0.000 0.269 138 P C -0.358 176.926 177.300 -0.026 0.000 1.209 138 P CA -0.030 63.091 63.100 0.035 0.000 0.776 138 P CB 0.507 32.221 31.700 0.023 0.000 0.876 139 L N 1.703 122.865 121.223 -0.102 0.000 3.017 139 L HA 0.411 4.752 4.340 0.001 0.000 0.255 139 L C 0.885 177.734 176.870 -0.035 0.000 1.247 139 L CA -0.159 54.669 54.840 -0.020 0.000 1.038 139 L CB -0.556 41.521 42.059 0.030 0.000 1.380 139 L HN 0.700 nan 8.230 nan 0.000 0.548 140 G N 1.366 110.124 108.800 -0.071 0.000 2.661 140 G HA2 -0.156 3.804 3.960 0.001 0.000 0.685 140 G HA3 -0.156 3.804 3.960 0.001 0.000 0.685 140 G C -0.799 174.045 174.900 -0.094 0.000 1.298 140 G CA -0.795 44.273 45.100 -0.054 0.000 0.855 140 G HN 0.245 nan 8.290 nan 0.000 0.560 141 K N -0.090 120.271 120.400 -0.066 0.000 2.118 141 K HA 0.825 5.146 4.320 0.001 0.000 0.254 141 K C 0.326 176.888 176.600 -0.064 0.000 0.961 141 K CA -0.356 55.885 56.287 -0.076 0.000 0.876 141 K CB 2.278 34.738 32.500 -0.066 0.000 1.077 141 K HN 1.518 nan 8.250 nan 0.000 0.440 142 G N -0.370 108.388 108.800 -0.070 0.000 2.694 142 G HA2 0.500 4.460 3.960 0.001 0.000 0.290 142 G HA3 0.500 4.460 3.960 0.001 0.000 0.290 142 G C -1.301 173.535 174.900 -0.106 0.000 1.386 142 G CA -0.992 44.068 45.100 -0.066 0.000 0.872 142 G HN 0.678 nan 8.290 nan 0.000 0.475 143 K N -0.348 119.970 120.400 -0.137 0.000 2.419 143 K HA 0.483 4.804 4.320 0.001 0.000 0.282 143 K C 0.240 176.709 176.600 -0.218 0.000 1.056 143 K CA 0.241 56.325 56.287 -0.339 0.000 1.035 143 K CB -1.092 31.238 32.500 -0.284 0.000 0.921 143 K HN 1.428 nan 8.250 nan 0.000 0.472 144 F N -0.866 119.068 119.950 -0.027 0.000 2.737 144 F HA -0.073 4.454 4.527 0.001 0.000 0.288 144 F C 0.807 176.625 175.800 0.031 0.000 0.708 144 F CA 1.090 59.086 58.000 -0.007 0.000 1.483 144 F CB -1.669 37.319 39.000 -0.020 0.000 1.745 144 F HN 1.458 nan 8.300 nan 0.000 0.354 145 G N -0.135 108.732 108.800 0.111 0.000 2.337 145 G HA2 0.279 4.240 3.960 0.001 0.000 0.310 145 G HA3 0.279 4.240 3.960 0.001 0.000 0.310 145 G C -1.208 173.706 174.900 0.022 0.000 1.534 145 G CA -1.034 44.145 45.100 0.132 0.000 0.982 145 G HN 0.140 nan 8.290 nan 0.000 0.672 146 N N -0.895 117.806 118.700 0.001 0.000 2.515 146 N HA 0.562 5.302 4.740 0.001 0.000 0.279 146 N C -0.079 175.241 175.510 -0.316 0.000 1.164 146 N CA -0.229 52.698 53.050 -0.205 0.000 0.982 146 N CB 2.085 40.371 38.487 -0.335 0.000 1.170 146 N HN 0.414 nan 8.380 nan 0.000 0.474 147 V N 1.983 121.661 119.914 -0.393 0.000 2.513 147 V HA 0.419 4.540 4.120 0.001 0.000 0.299 147 V C -0.921 174.906 176.094 -0.445 0.000 1.035 147 V CA -0.607 61.533 62.300 -0.265 0.000 0.889 147 V CB 0.579 32.351 31.823 -0.086 0.000 0.988 147 V HN 0.490 nan 8.190 nan 0.000 0.440 148 Y N 2.411 122.717 120.300 0.010 0.000 2.485 148 Y HA 0.524 5.075 4.550 0.001 0.000 0.345 148 Y C 0.086 175.954 175.900 -0.053 0.000 0.998 148 Y CA -0.929 57.164 58.100 -0.011 0.000 1.059 148 Y CB 1.661 40.116 38.460 -0.008 0.000 1.234 148 Y HN 0.409 nan 8.280 nan 0.000 0.461 149 L N 2.562 123.828 121.223 0.071 0.000 2.439 149 L HA 0.644 4.985 4.340 0.001 0.000 0.269 149 L C -0.243 176.599 176.870 -0.047 0.000 1.179 149 L CA -0.008 54.767 54.840 -0.108 0.000 0.828 149 L CB 0.687 42.639 42.059 -0.179 0.000 1.106 149 L HN 0.905 nan 8.230 nan 0.000 0.467 150 A N 5.367 128.132 122.820 -0.091 0.000 2.594 150 A HA 0.711 5.032 4.320 0.001 0.000 0.295 150 A C -1.155 176.434 177.584 0.009 0.000 1.071 150 A CA -0.730 51.289 52.037 -0.030 0.000 0.685 150 A CB 1.773 20.724 19.000 -0.082 0.000 1.285 150 A HN 0.752 nan 8.150 nan 0.000 0.405 151 R N 1.005 121.553 120.500 0.080 0.000 2.532 151 R HA 0.417 4.758 4.340 0.001 0.000 0.297 151 R C -0.958 175.414 176.300 0.120 0.000 0.984 151 R CA -0.361 55.791 56.100 0.087 0.000 0.884 151 R CB 1.451 31.773 30.300 0.037 0.000 1.182 151 R HN 0.823 nan 8.270 nan 0.000 0.442 152 E N 3.904 124.154 120.200 0.084 0.000 2.220 152 E HA -0.008 4.343 4.350 0.001 0.000 0.272 152 E C 0.343 176.842 176.600 -0.167 0.000 1.099 152 E CA -0.003 56.302 56.400 -0.158 0.000 0.907 152 E CB 0.840 30.444 29.700 -0.160 0.000 1.022 152 E HN 0.486 nan 8.360 nan 0.000 0.428 153 K N 3.082 123.336 120.400 -0.242 0.000 2.044 153 K HA -0.234 4.087 4.320 0.001 0.000 0.210 153 K C 1.613 178.121 176.600 -0.153 0.000 1.049 153 K CA 1.375 57.561 56.287 -0.168 0.000 0.927 153 K CB -0.022 32.365 32.500 -0.188 0.000 0.713 153 K HN 0.580 nan 8.250 nan 0.000 0.443 154 Q N 0.406 120.079 119.800 -0.212 0.000 2.224 154 Q HA -0.077 4.264 4.340 0.001 0.000 0.203 154 Q C 1.826 177.776 176.000 -0.083 0.000 0.970 154 Q CA 1.686 57.405 55.803 -0.141 0.000 0.865 154 Q CB -0.026 28.623 28.738 -0.149 0.000 0.922 154 Q HN 0.434 nan 8.270 nan 0.000 0.445 155 S N -1.654 114.002 115.700 -0.073 0.000 2.632 155 S HA 0.189 4.660 4.470 0.001 0.000 0.237 155 S C 0.593 175.193 174.600 -0.001 0.000 1.037 155 S CA -0.344 57.840 58.200 -0.027 0.000 1.009 155 S CB 0.697 63.913 63.200 0.027 0.000 0.974 155 S HN 0.031 nan 8.310 nan 0.000 0.544 156 K N -0.150 120.260 120.400 0.016 0.000 3.584 156 K HA -0.136 4.185 4.320 0.001 0.000 0.300 156 K C -0.384 176.310 176.600 0.157 0.000 1.285 156 K CA 0.708 57.023 56.287 0.047 0.000 1.008 156 K CB -2.316 30.192 32.500 0.013 0.000 1.271 156 K HN 0.531 nan 8.250 nan 0.000 0.447 157 F N 2.350 122.281 119.950 -0.031 0.000 2.495 157 F HA 0.198 4.726 4.527 0.001 0.000 0.365 157 F C 1.081 176.880 175.800 -0.001 0.000 1.090 157 F CA -1.425 56.564 58.000 -0.019 0.000 1.235 157 F CB 0.269 39.241 39.000 -0.047 0.000 1.119 157 F HN -0.136 nan 8.300 nan 0.000 0.562 158 I N 6.818 127.447 120.570 0.098 0.000 2.519 158 I HA 0.231 4.402 4.170 0.001 0.000 0.287 158 I C -0.078 175.927 176.117 -0.186 0.000 1.047 158 I CA -0.250 61.023 61.300 -0.046 0.000 1.381 158 I CB 0.837 38.841 38.000 0.007 0.000 1.417 158 I HN 0.447 nan 8.210 nan 0.000 0.540 159 L N 3.864 125.022 121.223 -0.108 0.000 2.947 159 L HA 0.893 5.234 4.340 0.001 0.000 0.272 159 L C -0.684 176.187 176.870 0.003 0.000 1.071 159 L CA -1.071 53.754 54.840 -0.024 0.000 0.987 159 L CB 0.885 42.903 42.059 -0.068 0.000 1.577 159 L HN 0.464 nan 8.230 nan 0.000 0.373 160 A N 0.487 123.366 122.820 0.098 0.000 2.342 160 A HA 0.877 5.198 4.320 0.001 0.000 0.323 160 A C -1.449 176.161 177.584 0.044 0.000 1.125 160 A CA -0.430 51.658 52.037 0.086 0.000 0.785 160 A CB 1.313 20.426 19.000 0.188 0.000 1.221 160 A HN 0.806 nan 8.150 nan 0.000 0.463 161 L N 1.750 122.985 121.223 0.021 0.000 2.333 161 L HA 0.614 4.955 4.340 0.001 0.000 0.280 161 L C -0.212 176.712 176.870 0.091 0.000 1.004 161 L CA -0.204 54.639 54.840 0.006 0.000 0.820 161 L CB 1.474 43.483 42.059 -0.083 0.000 1.247 161 L HN 0.709 nan 8.230 nan 0.000 0.416 162 K N 4.077 124.511 120.400 0.056 0.000 2.221 162 K HA 0.721 5.042 4.320 0.001 0.000 0.258 162 K C -1.696 174.875 176.600 -0.048 0.000 0.944 162 K CA -0.716 55.583 56.287 0.020 0.000 0.823 162 K CB 1.687 34.179 32.500 -0.012 0.000 1.113 162 K HN 0.486 nan 8.250 nan 0.000 0.431 163 V N 5.501 125.384 119.914 -0.052 0.000 2.384 163 V HA 0.406 4.527 4.120 0.001 0.000 0.287 163 V C -0.707 175.271 176.094 -0.193 0.000 1.020 163 V CA -0.943 61.189 62.300 -0.279 0.000 0.850 163 V CB 1.023 32.748 31.823 -0.163 0.000 0.987 163 V HN 0.626 nan 8.190 nan 0.000 0.436 164 L N 4.657 125.682 121.223 -0.330 0.000 2.333 164 L HA 0.657 4.998 4.340 0.001 0.000 0.269 164 L C -0.722 176.003 176.870 -0.241 0.000 1.010 164 L CA -0.182 54.596 54.840 -0.105 0.000 0.818 164 L CB 1.647 43.643 42.059 -0.106 0.000 1.306 164 L HN 0.392 nan 8.230 nan 0.000 0.430 165 F N 0.912 120.816 119.950 -0.076 0.000 2.411 165 F HA 0.412 4.940 4.527 0.001 0.000 0.352 165 F C 1.309 177.073 175.800 -0.060 0.000 1.123 165 F CA -0.745 57.220 58.000 -0.058 0.000 1.044 165 F CB 1.474 40.468 39.000 -0.010 0.000 1.135 165 F HN 0.428 nan 8.300 nan 0.000 0.461 166 K N 2.416 122.836 120.400 0.033 0.000 2.015 166 K HA -0.261 4.060 4.320 0.001 0.000 0.216 166 K C 2.167 178.788 176.600 0.036 0.000 1.052 166 K CA 2.088 58.374 56.287 -0.003 0.000 0.937 166 K CB -0.323 32.167 32.500 -0.017 0.000 0.719 166 K HN 0.778 nan 8.250 nan 0.000 0.446 167 A N 0.934 123.808 122.820 0.091 0.000 1.958 167 A HA -0.326 3.995 4.320 0.001 0.000 0.221 167 A C 2.028 179.655 177.584 0.072 0.000 1.178 167 A CA 2.032 54.116 52.037 0.079 0.000 0.642 167 A CB -0.566 18.493 19.000 0.099 0.000 0.816 167 A HN 0.445 nan 8.150 nan 0.000 0.453 168 Q N -1.406 118.461 119.800 0.113 0.000 2.163 168 Q HA 0.008 4.348 4.340 0.001 0.000 0.198 168 Q C 1.863 177.890 176.000 0.045 0.000 0.954 168 Q CA 0.714 56.598 55.803 0.134 0.000 0.851 168 Q CB -0.170 28.713 28.738 0.242 0.000 0.928 168 Q HN 0.493 nan 8.270 nan 0.000 0.459 169 L N 1.295 122.470 121.223 -0.081 0.000 2.027 169 L HA -0.139 4.202 4.340 0.001 0.000 0.206 169 L C 2.048 178.819 176.870 -0.165 0.000 1.074 169 L CA 1.732 56.395 54.840 -0.295 0.000 0.745 169 L CB -1.029 40.867 42.059 -0.271 0.000 0.898 169 L HN 0.211 nan 8.230 nan 0.000 0.433 170 E N -0.388 119.767 120.200 -0.075 0.000 2.001 170 E HA -0.289 4.062 4.350 0.001 0.000 0.195 170 E C 2.017 178.609 176.600 -0.014 0.000 1.002 170 E CA 1.207 57.586 56.400 -0.035 0.000 0.819 170 E CB -0.160 29.530 29.700 -0.017 0.000 0.769 170 E HN 0.152 nan 8.360 nan 0.000 0.454 171 K N 1.204 121.607 120.400 0.006 0.000 2.127 171 K HA -0.270 4.050 4.320 0.001 0.000 0.222 171 K C 1.291 177.904 176.600 0.022 0.000 1.034 171 K CA 2.248 58.549 56.287 0.022 0.000 0.955 171 K CB -0.556 31.970 32.500 0.042 0.000 0.786 171 K HN 0.170 nan 8.250 nan 0.000 0.465 172 A N -0.994 121.842 122.820 0.025 0.000 2.640 172 A HA 0.464 4.784 4.320 0.001 0.000 0.282 172 A C 1.004 178.586 177.584 -0.003 0.000 1.357 172 A CA 0.456 52.513 52.037 0.035 0.000 0.946 172 A CB -0.796 18.269 19.000 0.108 0.000 1.065 172 A HN 0.778 nan 8.150 nan 0.000 0.541 173 G N -0.901 107.889 108.800 -0.016 0.000 2.233 173 G HA2 -0.274 3.686 3.960 0.001 0.000 0.270 173 G HA3 -0.274 3.686 3.960 0.001 0.000 0.270 173 G C 0.858 175.736 174.900 -0.038 0.000 1.011 173 G CA 1.117 46.206 45.100 -0.020 0.000 0.762 173 G HN 1.721 nan 8.290 nan 0.000 0.511 174 V N -3.242 116.610 119.914 -0.103 0.000 3.483 174 V HA 0.506 4.627 4.120 0.001 0.000 0.301 174 V C 1.635 177.661 176.094 -0.113 0.000 1.389 174 V CA 1.357 63.581 62.300 -0.127 0.000 1.101 174 V CB 0.593 32.267 31.823 -0.248 0.000 0.971 174 V HN 0.353 nan 8.190 nan 0.000 0.434 175 E N 0.900 121.059 120.200 -0.069 0.000 2.209 175 E HA -0.252 4.099 4.350 0.001 0.000 0.196 175 E C 1.889 178.460 176.600 -0.049 0.000 0.993 175 E CA 1.972 58.318 56.400 -0.090 0.000 0.819 175 E CB -0.132 29.509 29.700 -0.098 0.000 0.745 175 E HN 0.869 nan 8.360 nan 0.000 0.477 176 H N -1.289 117.724 119.070 -0.096 0.000 2.436 176 H HA 0.002 4.558 4.556 0.001 0.000 0.294 176 H C 2.376 177.658 175.328 -0.077 0.000 1.048 176 H CA 1.790 57.794 56.048 -0.074 0.000 1.353 176 H CB -0.508 29.221 29.762 -0.054 0.000 1.414 176 H HN 0.292 nan 8.280 nan 0.000 0.536 177 Q N 0.960 120.785 119.800 0.042 0.000 2.079 177 Q HA -0.043 4.298 4.340 0.001 0.000 0.200 177 Q C 2.396 178.363 176.000 -0.055 0.000 0.974 177 Q CA 1.508 57.305 55.803 -0.011 0.000 0.840 177 Q CB -0.969 27.753 28.738 -0.027 0.000 0.898 177 Q HN 0.418 nan 8.270 nan 0.000 0.430 178 L N 0.379 121.539 121.223 -0.105 0.000 1.971 178 L HA -0.190 4.151 4.340 0.001 0.000 0.215 178 L C 2.659 179.437 176.870 -0.155 0.000 1.072 178 L CA 2.664 57.409 54.840 -0.158 0.000 0.758 178 L CB -0.499 41.446 42.059 -0.191 0.000 0.889 178 L HN 0.498 nan 8.230 nan 0.000 0.433 179 R N -1.050 119.368 120.500 -0.136 0.000 2.082 179 R HA -0.194 4.146 4.340 0.001 0.000 0.234 179 R C 2.552 178.793 176.300 -0.098 0.000 1.136 179 R CA 1.686 57.701 56.100 -0.142 0.000 0.935 179 R CB -0.373 29.867 30.300 -0.100 0.000 0.842 179 R HN 0.290 nan 8.270 nan 0.000 0.430 180 R N 0.868 121.340 120.500 -0.047 0.000 2.133 180 R HA -0.226 4.115 4.340 0.001 0.000 0.245 180 R C 1.908 178.201 176.300 -0.011 0.000 1.137 180 R CA 2.369 58.458 56.100 -0.018 0.000 0.947 180 R CB -0.273 30.028 30.300 0.002 0.000 0.865 180 R HN 0.446 nan 8.270 nan 0.000 0.437 181 E N -0.624 119.573 120.200 -0.005 0.000 2.046 181 E HA -0.103 4.247 4.350 0.001 0.000 0.190 181 E C 2.111 178.761 176.600 0.082 0.000 0.982 181 E CA 0.972 57.404 56.400 0.054 0.000 0.800 181 E CB -0.126 29.634 29.700 0.100 0.000 0.756 181 E HN 0.080 nan 8.360 nan 0.000 0.449 182 V N 2.052 121.960 119.914 -0.009 0.000 2.278 182 V HA -0.313 3.808 4.120 0.001 0.000 0.251 182 V C 2.494 178.555 176.094 -0.054 0.000 1.062 182 V CA 2.001 64.257 62.300 -0.072 0.000 1.038 182 V CB -0.394 31.188 31.823 -0.401 0.000 0.646 182 V HN 0.306 nan 8.190 nan 0.000 0.447 183 E N -0.137 120.022 120.200 -0.068 0.000 2.023 183 E HA -0.215 4.136 4.350 0.001 0.000 0.196 183 E C 2.156 178.840 176.600 0.140 0.000 1.003 183 E CA 2.090 58.512 56.400 0.037 0.000 0.809 183 E CB -0.295 29.425 29.700 0.033 0.000 0.755 183 E HN 0.617 nan 8.360 nan 0.000 0.449 184 I N 1.017 121.641 120.570 0.090 0.000 2.099 184 I HA -0.311 3.860 4.170 0.001 0.000 0.239 184 I C 2.788 178.979 176.117 0.124 0.000 1.066 184 I CA 1.216 62.572 61.300 0.094 0.000 1.324 184 I CB -0.449 37.570 38.000 0.032 0.000 1.037 184 I HN 0.137 nan 8.210 nan 0.000 0.401 185 Q N 0.320 120.180 119.800 0.099 0.000 2.197 185 Q HA -0.237 4.103 4.340 0.001 0.000 0.207 185 Q C 2.368 178.410 176.000 0.070 0.000 0.984 185 Q CA 2.037 57.876 55.803 0.061 0.000 0.869 185 Q CB -0.476 28.326 28.738 0.106 0.000 0.906 185 Q HN 0.497 nan 8.270 nan 0.000 0.426 186 S N -0.880 114.884 115.700 0.106 0.000 2.442 186 S HA -0.161 4.310 4.470 0.001 0.000 0.236 186 S C 1.082 175.652 174.600 -0.050 0.000 1.007 186 S CA 1.062 59.293 58.200 0.051 0.000 0.965 186 S CB -0.071 63.167 63.200 0.064 0.000 0.773 186 S HN 0.485 nan 8.310 nan 0.000 0.504 187 H N -0.199 118.912 119.070 0.069 0.000 2.586 187 H HA 0.466 5.023 4.556 0.001 0.000 0.273 187 H C -0.127 175.275 175.328 0.124 0.000 0.997 187 H CA -0.212 55.886 56.048 0.083 0.000 1.177 187 H CB 0.238 30.041 29.762 0.067 0.000 1.471 187 H HN 0.296 nan 8.280 nan 0.000 0.538 188 L N 1.349 122.691 121.223 0.198 0.000 2.350 188 L HA 0.411 4.752 4.340 0.001 0.000 0.275 188 L C 0.069 176.992 176.870 0.088 0.000 1.099 188 L CA -0.486 54.499 54.840 0.242 0.000 0.808 188 L CB 0.862 43.019 42.059 0.163 0.000 1.149 188 L HN 0.072 nan 8.230 nan 0.000 0.442 189 R N 2.235 122.750 120.500 0.024 0.000 2.680 189 R HA 0.351 4.692 4.340 0.001 0.000 0.278 189 R C -1.481 174.620 176.300 -0.332 0.000 1.582 189 R CA -0.755 55.286 56.100 -0.097 0.000 1.177 189 R CB 1.167 31.500 30.300 0.055 0.000 1.232 189 R HN 0.644 nan 8.270 nan 0.000 0.528 190 H N 1.943 120.737 119.070 -0.460 0.000 2.894 190 H HA 0.355 4.912 4.556 0.001 0.000 0.367 190 H C -1.720 173.474 175.328 -0.224 0.000 1.144 190 H CA -1.466 54.319 56.048 -0.439 0.000 1.180 190 H CB 2.515 31.894 29.762 -0.638 0.000 1.758 190 H HN 0.094 nan 8.280 nan 0.000 0.541 191 P HA -0.101 nan 4.420 nan 0.000 0.231 191 P C -0.133 177.129 177.300 -0.064 0.000 1.158 191 P CA 0.914 63.888 63.100 -0.209 0.000 0.763 191 P CB 0.438 31.990 31.700 -0.246 0.000 0.805 192 N N -0.222 118.570 118.700 0.154 0.000 2.275 192 N HA 0.238 4.979 4.740 0.001 0.000 0.236 192 N C 0.050 175.597 175.510 0.063 0.000 1.154 192 N CA -0.033 53.120 53.050 0.172 0.000 0.866 192 N CB 0.919 39.566 38.487 0.267 0.000 1.093 192 N HN 0.274 nan 8.380 nan 0.000 0.515 193 I N 1.361 121.935 120.570 0.007 0.000 2.468 193 I HA 0.179 4.350 4.170 0.001 0.000 0.285 193 I C -0.375 175.672 176.117 -0.117 0.000 1.039 193 I CA -0.966 60.290 61.300 -0.074 0.000 1.074 193 I CB 2.375 40.317 38.000 -0.096 0.000 1.228 193 I HN -0.182 nan 8.210 nan 0.000 0.436 194 L N 7.093 128.233 121.223 -0.139 0.000 2.628 194 L HA 0.065 4.405 4.340 0.001 0.000 0.274 194 L C 0.606 177.353 176.870 -0.205 0.000 1.209 194 L CA 0.879 55.632 54.840 -0.146 0.000 0.930 194 L CB 0.027 42.007 42.059 -0.131 0.000 1.183 194 L HN 0.580 nan 8.230 nan 0.000 0.492 195 R N 3.892 124.262 120.500 -0.218 0.000 2.459 195 R HA 0.461 4.802 4.340 0.001 0.000 0.281 195 R C -1.177 174.924 176.300 -0.333 0.000 1.050 195 R CA -0.876 55.030 56.100 -0.323 0.000 1.055 195 R CB 0.957 30.974 30.300 -0.473 0.000 1.045 195 R HN 0.618 nan 8.270 nan 0.000 0.495 196 L N 4.424 125.502 121.223 -0.241 0.000 2.294 196 L HA 0.253 4.594 4.340 0.001 0.000 0.283 196 L C -0.834 176.017 176.870 -0.031 0.000 1.015 196 L CA -0.073 54.759 54.840 -0.015 0.000 0.831 196 L CB 1.185 43.335 42.059 0.152 0.000 1.217 196 L HN 0.695 nan 8.230 nan 0.000 0.420 197 Y N 4.054 124.491 120.300 0.227 0.000 2.519 197 Y HA 0.549 5.100 4.550 0.002 0.000 0.287 197 Y C 1.471 177.556 175.900 0.309 0.000 1.128 197 Y CA 0.437 58.690 58.100 0.256 0.000 1.282 197 Y CB 0.159 38.810 38.460 0.318 0.000 1.027 197 Y HN 0.723 nan 8.280 nan 0.000 0.551 198 G N -1.083 108.023 108.800 0.510 0.000 2.336 198 G HA2 0.349 4.310 3.960 0.001 0.000 0.300 198 G HA3 0.349 4.310 3.960 0.001 0.000 0.300 198 G C -2.088 173.181 174.900 0.615 0.000 1.375 198 G CA -0.666 44.748 45.100 0.522 0.000 0.885 198 G HN 0.052 nan 8.290 nan 0.000 0.599 199 Y N -1.342 119.188 120.300 0.383 0.000 2.655 199 Y HA 0.922 5.473 4.550 0.001 0.000 0.336 199 Y C -0.747 175.422 175.900 0.448 0.000 1.154 199 Y CA -2.189 56.098 58.100 0.313 0.000 1.055 199 Y CB 1.418 39.978 38.460 0.167 0.000 1.295 199 Y HN 1.793 nan 8.280 nan 0.000 0.465 200 F N -1.519 118.510 119.950 0.132 0.000 2.944 200 F HA 0.734 5.262 4.527 0.001 0.000 0.324 200 F C -1.476 174.487 175.800 0.272 0.000 1.151 200 F CA -0.996 57.008 58.000 0.007 0.000 0.883 200 F CB 0.874 39.861 39.000 -0.022 0.000 1.341 200 F HN 0.973 nan 8.300 nan 0.000 0.456 201 H N -1.439 117.829 119.070 0.330 0.000 3.199 201 H HA 0.904 5.461 4.556 0.001 0.000 0.292 201 H C -1.672 173.883 175.328 0.377 0.000 1.600 201 H CA -0.270 55.943 56.048 0.276 0.000 1.235 201 H CB 1.584 31.429 29.762 0.138 0.000 1.839 201 H HN 0.793 nan 8.280 nan 0.000 0.623 202 D N -1.638 119.012 120.400 0.416 0.000 3.236 202 D HA 0.355 4.996 4.640 0.001 0.000 0.325 202 D C 1.172 177.648 176.300 0.293 0.000 1.352 202 D CA -0.233 53.938 54.000 0.286 0.000 0.979 202 D CB 0.165 41.115 40.800 0.250 0.000 1.410 202 D HN 0.714 nan 8.370 nan 0.000 0.588 203 A N -0.514 122.415 122.820 0.182 0.000 1.865 203 A HA -0.072 4.249 4.320 0.001 0.000 0.217 203 A C 2.016 179.657 177.584 0.095 0.000 1.191 203 A CA 3.610 55.725 52.037 0.130 0.000 0.623 203 A CB -1.203 17.854 19.000 0.095 0.000 0.826 203 A HN 0.672 nan 8.150 nan 0.000 0.444 204 T N -2.422 112.176 114.554 0.074 0.000 2.971 204 T HA 0.252 4.603 4.350 0.001 0.000 0.252 204 T C 0.796 175.443 174.700 -0.089 0.000 1.022 204 T CA -0.171 61.945 62.100 0.027 0.000 0.980 204 T CB 0.023 68.929 68.868 0.064 0.000 1.044 204 T HN 0.464 nan 8.240 nan 0.000 0.501 205 R N 0.124 120.533 120.500 -0.153 0.000 2.873 205 R HA 0.783 5.123 4.340 0.001 0.000 0.264 205 R C -1.471 174.635 176.300 -0.324 0.000 1.026 205 R CA -0.898 54.931 56.100 -0.452 0.000 1.002 205 R CB 2.281 32.112 30.300 -0.782 0.000 1.174 205 R HN 0.043 nan 8.270 nan 0.000 0.488 206 V N 1.806 121.402 119.914 -0.529 0.000 2.588 206 V HA 0.389 4.509 4.120 0.001 0.000 0.304 206 V C -1.403 174.302 176.094 -0.649 0.000 1.042 206 V CA -0.839 61.260 62.300 -0.334 0.000 0.877 206 V CB 1.566 33.293 31.823 -0.160 0.000 0.996 206 V HN 0.586 nan 8.190 nan 0.000 0.425 207 Y N 4.546 124.575 120.300 -0.451 0.000 2.341 207 Y HA 0.669 5.220 4.550 0.001 0.000 0.338 207 Y C -0.416 175.291 175.900 -0.323 0.000 0.965 207 Y CA -0.957 56.804 58.100 -0.566 0.000 1.108 207 Y CB 1.639 39.362 38.460 -1.229 0.000 1.180 207 Y HN 0.333 nan 8.280 nan 0.000 0.458 208 L N 4.972 126.186 121.223 -0.015 0.000 2.307 208 L HA 0.489 4.829 4.340 0.001 0.000 0.284 208 L C -0.427 176.537 176.870 0.156 0.000 1.023 208 L CA -1.151 53.758 54.840 0.115 0.000 0.810 208 L CB 1.268 43.353 42.059 0.044 0.000 1.231 208 L HN 0.566 nan 8.230 nan 0.000 0.423 209 I N 5.084 125.822 120.570 0.280 0.000 2.307 209 I HA 0.386 4.557 4.170 0.001 0.000 0.289 209 I C -0.265 176.082 176.117 0.382 0.000 1.021 209 I CA -0.207 61.260 61.300 0.278 0.000 1.224 209 I CB 0.725 38.965 38.000 0.400 0.000 1.376 209 I HN 0.353 nan 8.210 nan 0.000 0.470 210 L N 4.974 126.383 121.223 0.309 0.000 2.304 210 L HA 0.521 4.861 4.340 0.001 0.000 0.268 210 L C 0.289 177.389 176.870 0.384 0.000 1.010 210 L CA -0.901 54.119 54.840 0.300 0.000 0.813 210 L CB 1.547 43.748 42.059 0.238 0.000 1.315 210 L HN 0.553 nan 8.230 nan 0.000 0.445 211 E N 0.467 120.821 120.200 0.256 0.000 2.366 211 E HA 0.034 4.384 4.350 0.001 0.000 0.266 211 E C -1.619 175.114 176.600 0.223 0.000 1.051 211 E CA -0.439 56.138 56.400 0.295 0.000 0.884 211 E CB 0.906 30.648 29.700 0.069 0.000 1.006 211 E HN 0.421 nan 8.360 nan 0.000 0.417 212 Y N 2.883 123.216 120.300 0.054 0.000 2.341 212 Y HA 0.463 5.013 4.550 0.001 0.000 0.340 212 Y C -0.925 174.986 175.900 0.017 0.000 0.997 212 Y CA -1.049 57.066 58.100 0.025 0.000 1.149 212 Y CB 0.971 39.431 38.460 0.000 0.000 1.171 212 Y HN 0.519 nan 8.280 nan 0.000 0.494 213 A N 9.066 131.591 122.820 -0.492 0.000 2.253 213 A HA 0.488 4.809 4.320 0.001 0.000 0.316 213 A C -2.206 174.870 177.584 -0.846 0.000 1.327 213 A CA -1.604 50.130 52.037 -0.505 0.000 0.917 213 A CB 0.545 19.413 19.000 -0.219 0.000 1.162 213 A HN 0.712 nan 8.150 nan 0.000 0.535 214 P HA -0.092 nan 4.420 nan 0.000 0.215 214 P C 0.908 178.087 177.300 -0.202 0.000 1.157 214 P CA 0.625 63.388 63.100 -0.561 0.000 0.859 214 P CB 0.135 31.674 31.700 -0.269 0.000 0.786 215 L N -1.071 120.059 121.223 -0.154 0.000 2.786 215 L HA 0.189 4.529 4.340 0.001 0.000 0.250 215 L C 1.390 178.231 176.870 -0.048 0.000 1.151 215 L CA 0.963 55.758 54.840 -0.074 0.000 0.910 215 L CB -1.794 40.228 42.059 -0.062 0.000 1.082 215 L HN 0.086 nan 8.230 nan 0.000 0.433 216 G N -0.712 108.057 108.800 -0.052 0.000 2.645 216 G HA2 -0.273 3.688 3.960 0.001 0.000 0.239 216 G HA3 -0.273 3.688 3.960 0.001 0.000 0.239 216 G C 0.111 175.007 174.900 -0.007 0.000 1.331 216 G CA -0.170 44.925 45.100 -0.008 0.000 0.890 216 G HN 0.468 nan 8.290 nan 0.000 0.572 217 T N -2.348 112.230 114.554 0.040 0.000 2.875 217 T HA 0.581 4.932 4.350 0.001 0.000 0.284 217 T C 1.569 176.320 174.700 0.086 0.000 0.995 217 T CA 0.267 62.404 62.100 0.063 0.000 1.060 217 T CB 1.719 70.666 68.868 0.132 0.000 0.967 217 T HN 1.358 nan 8.240 nan 0.000 0.476 218 V N 2.420 122.364 119.914 0.051 0.000 2.469 218 V HA -0.161 3.960 4.120 0.001 0.000 0.251 218 V C 2.062 178.314 176.094 0.263 0.000 1.064 218 V CA 2.098 64.445 62.300 0.077 0.000 1.066 218 V CB -1.429 30.378 31.823 -0.027 0.000 0.667 218 V HN 0.978 nan 8.190 nan 0.000 0.461 219 Y N 1.552 121.919 120.300 0.111 0.000 2.224 219 Y HA -0.265 4.285 4.550 0.001 0.000 0.289 219 Y C 2.620 178.582 175.900 0.105 0.000 1.146 219 Y CA 2.240 60.411 58.100 0.118 0.000 1.182 219 Y CB -0.188 38.314 38.460 0.069 0.000 0.983 219 Y HN 0.143 nan 8.280 nan 0.000 0.524 220 R N 0.990 121.519 120.500 0.049 0.000 2.062 220 R HA -0.132 4.209 4.340 0.001 0.000 0.229 220 R C 2.336 178.629 176.300 -0.012 0.000 1.128 220 R CA 1.961 58.022 56.100 -0.066 0.000 0.960 220 R CB -0.682 29.641 30.300 0.038 0.000 0.855 220 R HN 0.581 nan 8.270 nan 0.000 0.432 221 E N -0.065 120.190 120.200 0.092 0.000 2.110 221 E HA -0.200 4.151 4.350 0.001 0.000 0.193 221 E C 1.901 178.648 176.600 0.244 0.000 0.988 221 E CA 1.243 57.744 56.400 0.168 0.000 0.804 221 E CB -0.204 29.611 29.700 0.191 0.000 0.745 221 E HN 0.418 nan 8.360 nan 0.000 0.458 222 L N 0.775 122.128 121.223 0.217 0.000 1.994 222 L HA -0.239 4.102 4.340 0.001 0.000 0.208 222 L C 2.701 179.496 176.870 -0.124 0.000 1.071 222 L CA 2.076 56.867 54.840 -0.081 0.000 0.745 222 L CB -0.417 41.589 42.059 -0.087 0.000 0.892 222 L HN 0.388 nan 8.230 nan 0.000 0.431 223 Q N -0.958 118.758 119.800 -0.140 0.000 2.436 223 Q HA -0.224 4.117 4.340 0.001 0.000 0.209 223 Q C 1.916 177.866 176.000 -0.084 0.000 0.965 223 Q CA 0.991 56.708 55.803 -0.143 0.000 0.910 223 Q CB -0.127 28.469 28.738 -0.236 0.000 0.980 223 Q HN 0.428 nan 8.270 nan 0.000 0.491 224 K N 1.143 121.514 120.400 -0.047 0.000 2.044 224 K HA 0.047 4.368 4.320 0.001 0.000 0.204 224 K C 1.861 178.462 176.600 0.001 0.000 1.045 224 K CA 0.610 56.889 56.287 -0.013 0.000 0.951 224 K CB 0.136 32.644 32.500 0.014 0.000 0.738 224 K HN 0.258 nan 8.250 nan 0.000 0.443 225 L N 0.174 121.415 121.223 0.031 0.000 2.418 225 L HA -0.028 4.313 4.340 0.001 0.000 0.218 225 L C 1.557 178.410 176.870 -0.027 0.000 1.125 225 L CA 0.693 55.557 54.840 0.040 0.000 0.835 225 L CB 0.197 42.356 42.059 0.167 0.000 0.953 225 L HN 0.396 nan 8.230 nan 0.000 0.454 226 S N -0.223 115.432 115.700 -0.075 0.000 1.540 226 S HA -0.233 4.237 4.470 0.001 0.000 0.243 226 S C 0.253 174.754 174.600 -0.165 0.000 0.778 226 S CA 1.713 59.855 58.200 -0.096 0.000 1.286 226 S CB -0.726 62.434 63.200 -0.067 0.000 1.546 226 S HN 0.650 nan 8.310 nan 0.000 0.513 227 K N -0.658 119.602 120.400 -0.232 0.000 2.809 227 K HA 0.570 4.891 4.320 0.001 0.000 0.293 227 K C -1.549 174.883 176.600 -0.279 0.000 1.061 227 K CA -0.943 55.133 56.287 -0.353 0.000 0.837 227 K CB 0.057 32.472 32.500 -0.142 0.000 1.524 227 K HN 0.168 nan 8.250 nan 0.000 0.370 228 F N 1.343 121.339 119.950 0.076 0.000 2.507 228 F HA 0.327 4.855 4.527 0.001 0.000 0.327 228 F C 0.335 176.156 175.800 0.036 0.000 1.068 228 F CA -0.874 57.141 58.000 0.026 0.000 0.965 228 F CB 1.098 40.102 39.000 0.006 0.000 1.192 228 F HN 0.680 nan 8.300 nan 0.000 0.476 229 D N 0.057 120.576 120.400 0.198 0.000 2.411 229 D HA 0.110 4.751 4.640 0.001 0.000 0.251 229 D C 0.711 177.097 176.300 0.143 0.000 1.201 229 D CA -0.330 53.739 54.000 0.114 0.000 0.996 229 D CB 0.468 41.287 40.800 0.032 0.000 1.101 229 D HN 0.617 nan 8.370 nan 0.000 0.504 230 E N -0.537 119.750 120.200 0.145 0.000 2.085 230 E HA -0.300 4.051 4.350 0.001 0.000 0.194 230 E C 1.738 178.277 176.600 -0.102 0.000 0.994 230 E CA 1.204 57.692 56.400 0.146 0.000 0.801 230 E CB -0.120 29.650 29.700 0.116 0.000 0.743 230 E HN 0.641 nan 8.360 nan 0.000 0.453 231 Q N 1.126 120.849 119.800 -0.128 0.000 2.020 231 Q HA -0.196 4.145 4.340 0.001 0.000 0.202 231 Q C 2.341 178.197 176.000 -0.240 0.000 0.982 231 Q CA 1.403 57.089 55.803 -0.196 0.000 0.838 231 Q CB 0.006 28.648 28.738 -0.160 0.000 0.899 231 Q HN 0.087 nan 8.270 nan 0.000 0.423 232 R N -0.710 119.634 120.500 -0.260 0.000 2.070 232 R HA -0.123 4.218 4.340 0.001 0.000 0.233 232 R C 2.244 178.217 176.300 -0.545 0.000 1.137 232 R CA 2.052 57.837 56.100 -0.525 0.000 0.945 232 R CB -0.332 29.634 30.300 -0.556 0.000 0.845 232 R HN 0.304 nan 8.270 nan 0.000 0.430 233 T N 0.597 115.081 114.554 -0.116 0.000 2.622 233 T HA -0.199 4.151 4.350 0.001 0.000 0.266 233 T C 1.827 176.662 174.700 0.225 0.000 1.047 233 T CA 1.612 63.858 62.100 0.244 0.000 1.159 233 T CB -0.464 68.739 68.868 0.558 0.000 0.863 233 T HN 0.472 nan 8.240 nan 0.000 0.422 234 A N 1.084 123.926 122.820 0.036 0.000 1.978 234 A HA -0.148 4.172 4.320 0.001 0.000 0.220 234 A C 2.531 180.091 177.584 -0.039 0.000 1.170 234 A CA 2.151 54.130 52.037 -0.097 0.000 0.636 234 A CB -1.158 17.518 19.000 -0.541 0.000 0.810 234 A HN 0.513 nan 8.150 nan 0.000 0.448 235 T N -1.478 113.007 114.554 -0.115 0.000 2.896 235 T HA -0.052 4.299 4.350 0.001 0.000 0.263 235 T C 1.731 176.459 174.700 0.046 0.000 1.050 235 T CA 1.273 63.318 62.100 -0.091 0.000 1.140 235 T CB -0.339 68.409 68.868 -0.199 0.000 0.877 235 T HN 0.496 nan 8.240 nan 0.000 0.457 236 Y N 1.326 121.614 120.300 -0.020 0.000 2.163 236 Y HA 0.022 4.573 4.550 0.001 0.000 0.288 236 Y C 2.402 178.376 175.900 0.123 0.000 1.136 236 Y CA -0.500 57.604 58.100 0.007 0.000 1.147 236 Y CB -0.810 37.605 38.460 -0.076 0.000 0.987 236 Y HN 0.130 nan 8.280 nan 0.000 0.509 237 I N -0.496 120.298 120.570 0.374 0.000 2.264 237 I HA -0.294 3.877 4.170 0.001 0.000 0.248 237 I C 2.170 178.397 176.117 0.184 0.000 1.111 237 I CA 1.608 63.081 61.300 0.289 0.000 1.382 237 I CB -1.692 36.491 38.000 0.304 0.000 1.060 237 I HN 0.196 nan 8.210 nan 0.000 0.418 238 T N 0.602 115.247 114.554 0.152 0.000 2.708 238 T HA -0.188 4.162 4.350 0.001 0.000 0.266 238 T C 1.832 176.599 174.700 0.112 0.000 1.037 238 T CA 1.541 63.707 62.100 0.109 0.000 1.146 238 T CB -0.153 68.757 68.868 0.071 0.000 0.865 238 T HN 0.401 nan 8.240 nan 0.000 0.435 239 E N 0.616 120.892 120.200 0.127 0.000 2.051 239 E HA -0.060 4.291 4.350 0.001 0.000 0.192 239 E C 2.280 178.937 176.600 0.096 0.000 0.991 239 E CA 0.876 57.355 56.400 0.131 0.000 0.799 239 E CB -0.268 29.511 29.700 0.131 0.000 0.748 239 E HN 0.377 nan 8.360 nan 0.000 0.449 240 L N 0.420 121.698 121.223 0.091 0.000 2.017 240 L HA -0.201 4.139 4.340 0.001 0.000 0.208 240 L C 2.565 179.443 176.870 0.014 0.000 1.073 240 L CA 1.110 55.973 54.840 0.039 0.000 0.745 240 L CB -0.485 41.622 42.059 0.079 0.000 0.894 240 L HN 0.183 nan 8.230 nan 0.000 0.432 241 A N -0.194 122.658 122.820 0.053 0.000 1.969 241 A HA -0.189 4.132 4.320 0.001 0.000 0.218 241 A C 1.987 179.587 177.584 0.026 0.000 1.169 241 A CA 1.670 53.733 52.037 0.044 0.000 0.635 241 A CB -0.477 18.564 19.000 0.068 0.000 0.810 241 A HN 0.421 nan 8.150 nan 0.000 0.445 242 N N 0.397 119.120 118.700 0.037 0.000 2.188 242 N HA -0.042 4.699 4.740 0.001 0.000 0.184 242 N C 1.847 177.242 175.510 -0.192 0.000 1.018 242 N CA 1.496 54.573 53.050 0.045 0.000 0.858 242 N CB -0.486 38.116 38.487 0.191 0.000 0.989 242 N HN 0.451 nan 8.380 nan 0.000 0.426 243 A N 0.950 123.541 122.820 -0.382 0.000 1.897 243 A HA 0.025 4.346 4.320 0.001 0.000 0.215 243 A C 2.287 179.781 177.584 -0.150 0.000 1.181 243 A CA 0.714 52.356 52.037 -0.658 0.000 0.620 243 A CB -0.623 18.131 19.000 -0.410 0.000 0.821 243 A HN 0.194 nan 8.150 nan 0.000 0.443 244 L N -0.417 120.776 121.223 -0.050 0.000 2.131 244 L HA -0.147 4.194 4.340 0.001 0.000 0.210 244 L C 2.802 179.729 176.870 0.095 0.000 1.092 244 L CA 1.292 56.171 54.840 0.064 0.000 0.759 244 L CB -0.546 41.537 42.059 0.041 0.000 0.903 244 L HN 0.324 nan 8.230 nan 0.000 0.435 245 S N -0.720 115.009 115.700 0.047 0.000 2.348 245 S HA -0.248 4.222 4.470 0.001 0.000 0.221 245 S C 1.874 176.532 174.600 0.097 0.000 1.033 245 S CA 1.474 59.690 58.200 0.026 0.000 1.010 245 S CB -0.452 62.759 63.200 0.018 0.000 0.891 245 S HN 0.440 nan 8.310 nan 0.000 0.442 246 Y N 1.774 122.068 120.300 -0.010 0.000 2.081 246 Y HA -0.316 4.234 4.550 0.001 0.000 0.280 246 Y C 2.544 178.485 175.900 0.068 0.000 1.163 246 Y CA 1.407 59.526 58.100 0.032 0.000 1.135 246 Y CB -1.001 37.444 38.460 -0.025 0.000 0.970 246 Y HN 0.296 nan 8.280 nan 0.000 0.498 247 C N 0.631 120.095 119.300 0.274 0.000 2.413 247 C HA -0.213 4.248 4.460 0.001 0.000 0.277 247 C C 2.781 177.823 174.990 0.086 0.000 1.265 247 C CA 1.392 60.522 59.018 0.185 0.000 1.752 247 C CB -1.784 26.115 27.740 0.265 0.000 1.998 247 C HN 0.770 nan 8.230 nan 0.000 0.489 248 H N 2.263 121.339 119.070 0.010 0.000 2.290 248 H HA -0.144 4.413 4.556 0.001 0.000 0.298 248 H C 2.286 177.585 175.328 -0.049 0.000 1.087 248 H CA 2.559 58.604 56.048 -0.006 0.000 1.291 248 H CB -0.692 29.080 29.762 0.016 0.000 1.369 248 H HN 0.527 nan 8.280 nan 0.000 0.492 249 S N 0.234 116.105 115.700 0.285 0.000 2.440 249 S HA -0.140 4.330 4.470 0.001 0.000 0.240 249 S C 1.907 176.433 174.600 -0.122 0.000 1.014 249 S CA 1.804 60.053 58.200 0.082 0.000 0.980 249 S CB -0.589 62.630 63.200 0.031 0.000 0.775 249 S HN 0.731 nan 8.310 nan 0.000 0.499 250 K N 0.047 120.358 120.400 -0.149 0.000 2.576 250 K HA 0.693 5.014 4.320 0.001 0.000 0.209 250 K C 1.028 177.553 176.600 -0.125 0.000 1.049 250 K CA 0.495 56.696 56.287 -0.144 0.000 1.140 250 K CB -1.335 31.074 32.500 -0.152 0.000 0.871 250 K HN 1.147 nan 8.250 nan 0.000 0.479 251 R N -1.041 119.361 120.500 -0.165 0.000 3.722 251 R HA -0.123 4.218 4.340 0.001 0.000 0.284 251 R C 0.253 176.502 176.300 -0.085 0.000 1.165 251 R CA 1.384 57.396 56.100 -0.145 0.000 0.779 251 R CB -3.124 27.097 30.300 -0.132 0.000 1.179 251 R HN 0.701 nan 8.270 nan 0.000 0.491 252 V N 1.639 121.520 119.914 -0.054 0.000 2.348 252 V HA 0.669 4.790 4.120 0.001 0.000 0.270 252 V C 0.889 176.975 176.094 -0.014 0.000 1.037 252 V CA -0.152 62.122 62.300 -0.043 0.000 0.872 252 V CB 1.039 32.847 31.823 -0.025 0.000 1.002 252 V HN 0.653 nan 8.190 nan 0.000 0.464 253 I N 0.729 121.280 120.570 -0.031 0.000 2.947 253 I HA 0.649 4.820 4.170 0.001 0.000 0.314 253 I C 0.547 176.636 176.117 -0.046 0.000 1.028 253 I CA -0.537 60.790 61.300 0.046 0.000 1.077 253 I CB 1.798 39.840 38.000 0.071 0.000 1.274 253 I HN 0.414 nan 8.210 nan 0.000 0.485 254 H N 1.379 120.490 119.070 0.069 0.000 2.393 254 H HA 0.371 4.928 4.556 0.001 0.000 0.301 254 H C 0.889 176.261 175.328 0.073 0.000 1.019 254 H CA 1.521 57.607 56.048 0.065 0.000 1.311 254 H CB 0.009 29.803 29.762 0.054 0.000 1.475 254 H HN 0.785 nan 8.280 nan 0.000 0.572 255 R N 1.100 121.724 120.500 0.206 0.000 3.223 255 R HA -0.136 4.205 4.340 0.001 0.000 0.262 255 R C -0.402 175.961 176.300 0.105 0.000 1.052 255 R CA 0.946 57.121 56.100 0.126 0.000 0.700 255 R CB -3.300 27.077 30.300 0.129 0.000 1.217 255 R HN 0.659 nan 8.270 nan 0.000 0.408 256 D N -1.381 119.096 120.400 0.127 0.000 3.433 256 D HA -0.012 4.629 4.640 0.001 0.000 0.112 256 D C -0.722 175.628 176.300 0.083 0.000 0.780 256 D CA 0.333 54.399 54.000 0.109 0.000 1.962 256 D CB -0.714 40.138 40.800 0.087 0.000 0.394 256 D HN 0.749 nan 8.370 nan 0.000 0.872 257 I N 3.766 124.372 120.570 0.059 0.000 2.347 257 I HA 0.250 4.421 4.170 0.001 0.000 0.283 257 I C 0.549 176.574 176.117 -0.153 0.000 1.058 257 I CA -0.467 60.814 61.300 -0.032 0.000 1.202 257 I CB 0.498 38.467 38.000 -0.052 0.000 1.386 257 I HN 0.058 nan 8.210 nan 0.000 0.475 258 K N 5.512 125.736 120.400 -0.294 0.000 2.156 258 K HA 0.568 4.889 4.320 0.001 0.000 0.250 258 K C -2.449 173.959 176.600 -0.321 0.000 0.955 258 K CA -1.850 54.049 56.287 -0.647 0.000 0.855 258 K CB 1.166 33.101 32.500 -0.941 0.000 1.101 258 K HN -0.060 nan 8.250 nan 0.000 0.434 259 P HA -0.267 nan 4.420 nan 0.000 0.217 259 P C 0.768 178.086 177.300 0.030 0.000 1.151 259 P CA 1.471 64.607 63.100 0.060 0.000 0.849 259 P CB 0.112 31.974 31.700 0.270 0.000 0.787 260 E N -1.111 119.000 120.200 -0.148 0.000 2.268 260 E HA -0.138 4.213 4.350 0.001 0.000 0.195 260 E C 0.985 177.533 176.600 -0.085 0.000 0.995 260 E CA 1.001 57.286 56.400 -0.192 0.000 0.836 260 E CB -1.239 28.150 29.700 -0.517 0.000 0.763 260 E HN 0.386 nan 8.360 nan 0.000 0.491 261 N N 0.558 119.208 118.700 -0.083 0.000 2.280 261 N HA 0.136 4.877 4.740 0.001 0.000 0.192 261 N C -0.067 175.428 175.510 -0.025 0.000 1.109 261 N CA 0.095 53.126 53.050 -0.031 0.000 0.855 261 N CB 0.715 39.189 38.487 -0.022 0.000 0.974 261 N HN 0.182 nan 8.380 nan 0.000 0.482 262 L N 1.836 123.042 121.223 -0.029 0.000 2.265 262 L HA 0.441 4.782 4.340 0.001 0.000 0.289 262 L C -0.088 176.749 176.870 -0.056 0.000 1.033 262 L CA -0.319 54.491 54.840 -0.050 0.000 0.814 262 L CB 1.330 43.361 42.059 -0.047 0.000 1.203 262 L HN -0.231 nan 8.230 nan 0.000 0.423 263 L N 4.200 125.380 121.223 -0.072 0.000 2.334 263 L HA 0.607 4.948 4.340 0.001 0.000 0.270 263 L C -0.443 176.359 176.870 -0.113 0.000 1.018 263 L CA -0.831 53.964 54.840 -0.074 0.000 0.811 263 L CB 2.113 44.137 42.059 -0.057 0.000 1.271 263 L HN 0.459 nan 8.230 nan 0.000 0.443 264 L N 0.718 121.874 121.223 -0.111 0.000 2.322 264 L HA 0.573 4.914 4.340 0.001 0.000 0.281 264 L C 0.631 177.429 176.870 -0.121 0.000 1.014 264 L CA -0.409 54.363 54.840 -0.112 0.000 0.815 264 L CB 1.725 43.729 42.059 -0.092 0.000 1.247 264 L HN 0.680 nan 8.230 nan 0.000 0.421 265 G N 0.433 109.174 108.800 -0.098 0.000 2.525 265 G HA2 0.259 4.220 3.960 0.001 0.000 0.287 265 G HA3 0.259 4.220 3.960 0.001 0.000 0.287 265 G C 0.880 175.730 174.900 -0.084 0.000 1.350 265 G CA 0.148 45.187 45.100 -0.102 0.000 1.039 265 G HN 0.683 nan 8.290 nan 0.000 0.513 266 S N -0.405 115.256 115.700 -0.066 0.000 2.383 266 S HA -0.031 4.440 4.470 0.001 0.000 0.227 266 S C 2.086 176.669 174.600 -0.027 0.000 1.026 266 S CA 1.143 59.320 58.200 -0.039 0.000 0.981 266 S CB -0.233 62.961 63.200 -0.011 0.000 0.818 266 S HN 0.927 nan 8.310 nan 0.000 0.472 267 A N 0.786 123.592 122.820 -0.024 0.000 2.327 267 A HA 0.585 4.906 4.320 0.001 0.000 0.228 267 A C 1.634 179.203 177.584 -0.025 0.000 1.275 267 A CA 0.326 52.350 52.037 -0.022 0.000 0.875 267 A CB -1.303 17.687 19.000 -0.018 0.000 0.925 267 A HN 1.228 nan 8.150 nan 0.000 0.493 268 G N 0.446 109.230 108.800 -0.027 0.000 2.166 268 G HA2 -0.293 3.667 3.960 0.001 0.000 0.260 268 G HA3 -0.293 3.667 3.960 0.001 0.000 0.260 268 G C 0.014 174.929 174.900 0.024 0.000 0.986 268 G CA 0.424 45.516 45.100 -0.014 0.000 0.683 268 G HN 0.900 nan 8.290 nan 0.000 0.527 269 E N 0.477 120.679 120.200 0.003 0.000 2.354 269 E HA 0.465 4.816 4.350 0.001 0.000 0.269 269 E C 0.355 176.947 176.600 -0.013 0.000 1.036 269 E CA -1.063 55.349 56.400 0.020 0.000 0.876 269 E CB 1.358 31.057 29.700 -0.002 0.000 1.009 269 E HN 0.187 nan 8.360 nan 0.000 0.416 270 L N 2.520 123.736 121.223 -0.011 0.000 2.456 270 L HA 0.118 4.459 4.340 0.001 0.000 0.272 270 L C 0.265 177.092 176.870 -0.072 0.000 1.189 270 L CA 0.709 55.476 54.840 -0.121 0.000 0.846 270 L CB 0.246 42.213 42.059 -0.153 0.000 1.111 270 L HN 0.457 nan 8.230 nan 0.000 0.475 271 K N 6.263 126.606 120.400 -0.095 0.000 2.656 271 K HA 0.320 4.641 4.320 0.001 0.000 0.241 271 K C -0.807 175.743 176.600 -0.083 0.000 0.967 271 K CA -0.604 55.639 56.287 -0.074 0.000 0.946 271 K CB 1.827 34.280 32.500 -0.078 0.000 1.164 271 K HN 0.553 nan 8.250 nan 0.000 0.459 272 I N 2.008 122.530 120.570 -0.081 0.000 2.517 272 I HA 0.037 4.208 4.170 0.001 0.000 0.285 272 I C 0.020 176.075 176.117 -0.103 0.000 1.106 272 I CA 0.369 61.616 61.300 -0.088 0.000 1.402 272 I CB 0.474 38.409 38.000 -0.109 0.000 1.399 272 I HN 0.703 nan 8.210 nan 0.000 0.535 273 A N 6.697 129.469 122.820 -0.081 0.000 3.201 273 A HA 0.273 4.594 4.320 0.001 0.000 0.312 273 A C -0.314 177.274 177.584 0.006 0.000 1.011 273 A CA -0.437 51.533 52.037 -0.111 0.000 0.987 273 A CB -0.174 18.822 19.000 -0.006 0.000 1.060 273 A HN 0.754 nan 8.150 nan 0.000 0.505 274 D N 0.889 121.293 120.400 0.007 0.000 2.412 274 D HA 0.251 4.892 4.640 0.001 0.000 0.276 274 D C -0.615 175.791 176.300 0.177 0.000 1.196 274 D CA -0.393 53.716 54.000 0.181 0.000 0.905 274 D CB 0.197 41.117 40.800 0.200 0.000 1.081 274 D HN 0.268 nan 8.370 nan 0.000 0.502 275 F N 1.438 121.421 119.950 0.054 0.000 2.443 275 F HA 0.087 4.615 4.527 0.001 0.000 0.362 275 F C 1.966 177.747 175.800 -0.032 0.000 1.253 275 F CA -0.090 57.914 58.000 0.008 0.000 1.417 275 F CB -1.008 37.990 39.000 -0.003 0.000 1.577 275 F HN 0.185 nan 8.300 nan 0.000 0.627 276 G N -0.266 108.553 108.800 0.032 0.000 2.825 276 G HA2 0.299 4.260 3.960 0.001 0.000 0.241 276 G HA3 0.299 4.260 3.960 0.001 0.000 0.241 276 G C -0.188 174.653 174.900 -0.099 0.000 1.239 276 G CA 0.468 45.521 45.100 -0.079 0.000 0.859 276 G HN 0.852 nan 8.290 nan 0.000 0.598 293 L N 3.622 124.896 121.223 0.086 0.000 2.263 293 L HA 0.043 4.384 4.340 0.001 0.000 0.216 293 L C 2.080 178.968 176.870 0.030 0.000 1.111 293 L CA 1.824 56.696 54.840 0.052 0.000 0.773 293 L CB -0.233 41.857 42.059 0.051 0.000 0.906 293 L HN 0.720 nan 8.230 nan 0.000 0.439 294 D N -1.201 119.199 120.400 0.001 0.000 2.190 294 D HA -0.220 4.421 4.640 0.001 0.000 0.200 294 D C 0.955 177.003 176.300 -0.421 0.000 0.992 294 D CA 1.480 55.339 54.000 -0.235 0.000 0.854 294 D CB -0.015 40.543 40.800 -0.404 0.000 0.936 294 D HN 0.467 nan 8.370 nan 0.000 0.462 295 Y N -0.576 119.788 120.300 0.107 0.000 2.681 295 Y HA 0.362 4.913 4.550 0.001 0.000 0.267 295 Y C 0.129 176.114 175.900 0.142 0.000 1.166 295 Y CA -0.370 57.813 58.100 0.137 0.000 1.209 295 Y CB 0.112 38.621 38.460 0.081 0.000 1.161 295 Y HN -0.229 nan 8.280 nan 0.000 0.534 296 L N 4.501 125.811 121.223 0.146 0.000 2.282 296 L HA 0.430 4.771 4.340 0.001 0.000 0.288 296 L C -2.194 174.513 176.870 -0.272 0.000 1.033 296 L CA -2.093 52.730 54.840 -0.029 0.000 0.807 296 L CB 1.556 43.573 42.059 -0.070 0.000 1.209 296 L HN -0.080 nan 8.230 nan 0.000 0.423 297 P HA 0.166 nan 4.420 nan 0.000 0.272 297 P C -2.425 174.260 177.300 -1.026 0.000 1.240 297 P CA -1.426 60.793 63.100 -1.469 0.000 0.791 297 P CB 0.498 31.449 31.700 -1.248 0.000 0.978 298 P HA -0.191 nan 4.420 nan 0.000 0.214 298 P C 1.601 178.569 177.300 -0.553 0.000 1.163 298 P CA 1.729 64.353 63.100 -0.794 0.000 0.883 298 P CB -0.334 30.804 31.700 -0.936 0.000 0.788 299 E N -0.417 119.451 120.200 -0.553 0.000 2.331 299 E HA -0.197 4.153 4.350 0.001 0.000 0.199 299 E C 1.701 178.122 176.600 -0.299 0.000 1.008 299 E CA 1.198 57.394 56.400 -0.340 0.000 0.843 299 E CB -1.027 28.511 29.700 -0.270 0.000 0.761 299 E HN 0.317 nan 8.360 nan 0.000 0.507 300 M N 0.684 120.044 119.600 -0.400 0.000 2.371 300 M HA 0.238 4.719 4.480 0.001 0.000 0.246 300 M C 1.781 177.943 176.300 -0.230 0.000 1.103 300 M CA 0.187 55.262 55.300 -0.375 0.000 1.010 300 M CB 0.321 32.634 32.600 -0.478 0.000 1.457 300 M HN 0.254 nan 8.290 nan 0.000 0.486 301 I N -3.724 116.720 120.570 -0.211 0.000 4.592 301 I HA 0.348 4.519 4.170 0.001 0.000 0.329 301 I C 0.101 176.238 176.117 0.034 0.000 1.309 301 I CA -0.392 60.855 61.300 -0.088 0.000 1.243 301 I CB 0.371 38.286 38.000 -0.141 0.000 1.241 301 I HN -0.074 nan 8.210 nan 0.000 0.434 307 D N -0.134 120.288 120.400 0.037 0.000 3.035 307 D HA 0.018 4.658 4.640 0.001 0.000 0.248 307 D C 1.074 177.418 176.300 0.073 0.000 1.260 307 D CA -0.119 53.880 54.000 -0.001 0.000 1.058 307 D CB -0.039 40.760 40.800 -0.003 0.000 1.262 307 D HN 0.532 nan 8.370 nan 0.000 0.633 308 E N 0.350 120.592 120.200 0.069 0.000 2.516 308 E HA -0.108 4.243 4.350 0.001 0.000 0.199 308 E C 0.989 177.660 176.600 0.118 0.000 1.069 308 E CA 0.643 57.108 56.400 0.108 0.000 0.876 308 E CB -0.071 29.706 29.700 0.129 0.000 0.843 308 E HN 0.175 nan 8.360 nan 0.000 0.530 309 K N 0.524 120.985 120.400 0.101 0.000 2.283 309 K HA 0.022 4.343 4.320 0.001 0.000 0.202 309 K C 1.954 178.624 176.600 0.116 0.000 1.048 309 K CA 0.598 56.945 56.287 0.100 0.000 0.948 309 K CB -0.273 32.272 32.500 0.076 0.000 0.742 309 K HN 0.017 nan 8.250 nan 0.000 0.458 310 V N 2.310 122.290 119.914 0.110 0.000 2.332 310 V HA -0.286 3.835 4.120 0.001 0.000 0.248 310 V C 1.844 178.038 176.094 0.167 0.000 1.055 310 V CA 2.208 64.568 62.300 0.100 0.000 1.038 310 V CB -0.673 31.201 31.823 0.085 0.000 0.651 310 V HN 0.530 nan 8.190 nan 0.000 0.450 311 D N -0.310 120.183 120.400 0.156 0.000 2.312 311 D HA -0.141 4.500 4.640 0.001 0.000 0.211 311 D C 1.956 178.333 176.300 0.128 0.000 0.964 311 D CA 0.802 54.887 54.000 0.143 0.000 0.877 311 D CB -0.210 40.672 40.800 0.135 0.000 0.924 311 D HN 0.314 nan 8.370 nan 0.000 0.515 312 L N -0.137 121.170 121.223 0.140 0.000 2.109 312 L HA -0.063 4.278 4.340 0.001 0.000 0.207 312 L C 2.362 179.304 176.870 0.119 0.000 1.086 312 L CA 0.969 55.876 54.840 0.112 0.000 0.760 312 L CB -1.554 40.572 42.059 0.112 0.000 0.910 312 L HN 0.337 nan 8.230 nan 0.000 0.437 313 W N 0.699 121.992 121.300 -0.012 0.000 2.402 313 W HA -0.158 4.502 4.660 0.001 0.000 0.286 313 W C 2.304 178.809 176.519 -0.023 0.000 1.221 313 W CA 1.316 58.640 57.345 -0.034 0.000 1.257 313 W CB -0.050 29.372 29.460 -0.063 0.000 1.120 313 W HN 0.123 nan 8.180 nan 0.000 0.551 314 S N 1.190 117.021 115.700 0.217 0.000 2.356 314 S HA -0.193 4.277 4.470 0.001 0.000 0.223 314 S C 1.737 176.337 174.600 0.000 0.000 1.032 314 S CA 1.455 59.736 58.200 0.135 0.000 1.005 314 S CB -0.600 62.675 63.200 0.125 0.000 0.867 314 S HN 0.083 nan 8.310 nan 0.000 0.449 315 L N 1.587 122.806 121.223 -0.006 0.000 2.131 315 L HA -0.000 4.341 4.340 0.001 0.000 0.210 315 L C 2.458 179.264 176.870 -0.106 0.000 1.092 315 L CA 1.563 56.386 54.840 -0.029 0.000 0.759 315 L CB -1.515 40.552 42.059 0.014 0.000 0.903 315 L HN 0.382 nan 8.230 nan 0.000 0.435 316 G N -1.423 107.267 108.800 -0.183 0.000 2.418 316 G HA2 -0.177 3.784 3.960 0.001 0.000 0.217 316 G HA3 -0.177 3.784 3.960 0.001 0.000 0.217 316 G C 1.640 176.326 174.900 -0.357 0.000 1.158 316 G CA 0.994 45.911 45.100 -0.304 0.000 0.771 316 G HN 0.271 nan 8.290 nan 0.000 0.545 317 V N 0.922 120.608 119.914 -0.381 0.000 2.307 317 V HA -0.107 4.014 4.120 0.001 0.000 0.245 317 V C 2.923 178.893 176.094 -0.206 0.000 1.045 317 V CA 1.436 63.551 62.300 -0.308 0.000 1.024 317 V CB -0.472 31.254 31.823 -0.161 0.000 0.651 317 V HN 0.327 nan 8.190 nan 0.000 0.449 318 L N -0.563 120.515 121.223 -0.242 0.000 1.994 318 L HA -0.251 4.090 4.340 0.001 0.000 0.208 318 L C 2.716 179.094 176.870 -0.820 0.000 1.071 318 L CA 1.901 56.384 54.840 -0.594 0.000 0.745 318 L CB -0.840 40.910 42.059 -0.514 0.000 0.892 318 L HN 0.466 nan 8.230 nan 0.000 0.431 319 C N -0.876 118.226 119.300 -0.330 0.000 2.413 319 C HA -0.270 4.191 4.460 0.001 0.000 0.277 319 C C 2.840 177.821 174.990 -0.016 0.000 1.265 319 C CA 0.896 59.885 59.018 -0.049 0.000 1.752 319 C CB -0.704 27.035 27.740 -0.001 0.000 1.998 319 C HN 0.580 nan 8.230 nan 0.000 0.489 320 Y N 1.316 121.505 120.300 -0.185 0.000 2.133 320 Y HA -0.102 4.449 4.550 0.001 0.000 0.287 320 Y C 2.468 178.325 175.900 -0.071 0.000 1.134 320 Y CA 2.392 60.420 58.100 -0.120 0.000 1.133 320 Y CB -0.725 37.588 38.460 -0.245 0.000 0.987 320 Y HN 0.444 nan 8.280 nan 0.000 0.502 321 E N -0.621 119.626 120.200 0.078 0.000 2.118 321 E HA -0.209 4.142 4.350 0.001 0.000 0.195 321 E C 1.909 178.585 176.600 0.128 0.000 0.992 321 E CA 1.503 57.952 56.400 0.082 0.000 0.804 321 E CB -0.280 29.462 29.700 0.071 0.000 0.741 321 E HN 0.439 nan 8.360 nan 0.000 0.458 322 F N 0.449 120.459 119.950 0.100 0.000 2.113 322 F HA -0.111 4.417 4.527 0.001 0.000 0.297 322 F C 2.167 177.975 175.800 0.014 0.000 1.103 322 F CA 0.881 58.951 58.000 0.116 0.000 1.248 322 F CB -0.889 38.404 39.000 0.489 0.000 0.999 322 F HN 0.068 nan 8.300 nan 0.000 0.475 323 L N -1.160 120.216 121.223 0.255 0.000 2.179 323 L HA -0.082 4.259 4.340 0.001 0.000 0.208 323 L C 2.059 179.021 176.870 0.153 0.000 1.096 323 L CA 0.471 55.425 54.840 0.190 0.000 0.779 323 L CB -0.495 41.657 42.059 0.155 0.000 0.922 323 L HN -0.086 nan 8.230 nan 0.000 0.443 324 V N -1.000 118.887 119.914 -0.044 0.000 3.307 324 V HA 0.263 4.384 4.120 0.001 0.000 0.253 324 V C 1.659 177.762 176.094 0.014 0.000 1.149 324 V CA 1.017 63.285 62.300 -0.053 0.000 1.112 324 V CB 0.259 31.748 31.823 -0.555 0.000 0.777 324 V HN 0.611 nan 8.190 nan 0.000 0.464 325 G N 1.413 110.202 108.800 -0.018 0.000 2.176 325 G HA2 -0.234 3.726 3.960 0.001 0.000 0.232 325 G HA3 -0.234 3.726 3.960 0.001 0.000 0.232 325 G C 0.175 175.097 174.900 0.037 0.000 0.986 325 G CA 0.371 45.458 45.100 -0.021 0.000 0.643 325 G HN 0.723 nan 8.290 nan 0.000 0.522 326 K N -0.544 119.906 120.400 0.082 0.000 2.551 326 K HA 0.658 4.979 4.320 0.001 0.000 0.269 326 K C -3.400 173.292 176.600 0.154 0.000 0.949 326 K CA -2.122 54.232 56.287 0.112 0.000 0.849 326 K CB 2.916 35.470 32.500 0.090 0.000 1.411 326 K HN -0.001 nan 8.250 nan 0.000 0.432 327 P HA 0.053 nan 4.420 nan 0.000 0.271 327 P C -1.864 175.240 177.300 -0.328 0.000 1.220 327 P CA -1.089 61.916 63.100 -0.157 0.000 0.768 327 P CB 0.700 32.210 31.700 -0.316 0.000 0.848 328 P HA -0.158 nan 4.420 nan 0.000 0.217 328 P C 0.631 177.207 177.300 -1.207 0.000 1.148 328 P CA 1.699 63.913 63.100 -1.477 0.000 0.834 328 P CB -0.176 30.176 31.700 -2.246 0.000 0.783 329 F N -0.415 119.346 119.950 -0.314 0.000 2.641 329 F HA 0.269 4.797 4.527 0.001 0.000 0.302 329 F C 1.165 176.894 175.800 -0.118 0.000 1.098 329 F CA -1.004 56.894 58.000 -0.170 0.000 1.318 329 F CB -0.653 38.274 39.000 -0.122 0.000 1.035 329 F HN -0.090 nan 8.300 nan 0.000 0.551 330 E N 1.994 122.147 120.200 -0.079 0.000 2.480 330 E HA 0.369 4.720 4.350 0.001 0.000 0.258 330 E C -0.284 176.316 176.600 0.000 0.000 0.984 330 E CA -0.050 56.333 56.400 -0.028 0.000 0.930 330 E CB 0.601 30.277 29.700 -0.040 0.000 0.936 330 E HN 0.285 nan 8.360 nan 0.000 0.466 331 A N 3.121 125.956 122.820 0.024 0.000 2.486 331 A HA 0.532 4.853 4.320 0.001 0.000 0.289 331 A C 0.559 178.160 177.584 0.028 0.000 1.176 331 A CA 0.080 52.134 52.037 0.029 0.000 0.757 331 A CB 0.871 19.898 19.000 0.044 0.000 1.337 331 A HN 0.776 nan 8.150 nan 0.000 0.423 332 N N -0.732 117.983 118.700 0.025 0.000 2.409 332 N HA 0.262 5.003 4.740 0.001 0.000 0.179 332 N C 0.727 176.251 175.510 0.025 0.000 1.032 332 N CA 1.712 54.776 53.050 0.023 0.000 0.898 332 N CB -0.142 38.356 38.487 0.019 0.000 0.971 332 N HN 0.667 nan 8.380 nan 0.000 0.441 333 T N -2.688 111.883 114.554 0.028 0.000 2.940 333 T HA 0.525 4.876 4.350 0.001 0.000 0.288 333 T C 1.291 176.014 174.700 0.038 0.000 1.033 333 T CA 0.164 62.281 62.100 0.028 0.000 1.033 333 T CB 1.071 69.954 68.868 0.024 0.000 1.079 333 T HN 0.438 nan 8.240 nan 0.000 0.496 334 Y N -0.781 119.540 120.300 0.036 0.000 2.475 334 Y HA 0.190 4.741 4.550 0.001 0.000 0.289 334 Y C 2.624 178.566 175.900 0.070 0.000 1.121 334 Y CA 1.137 59.266 58.100 0.049 0.000 1.257 334 Y CB -1.492 36.990 38.460 0.037 0.000 1.026 334 Y HN 0.843 nan 8.280 nan 0.000 0.555 335 Q N 0.266 120.094 119.800 0.047 0.000 2.079 335 Q HA -0.218 4.123 4.340 0.001 0.000 0.200 335 Q C 1.883 177.945 176.000 0.104 0.000 0.974 335 Q CA 1.702 57.534 55.803 0.049 0.000 0.840 335 Q CB -0.768 27.974 28.738 0.007 0.000 0.898 335 Q HN 0.862 nan 8.270 nan 0.000 0.430 336 E N -0.596 119.651 120.200 0.079 0.000 2.208 336 E HA -0.086 4.265 4.350 0.001 0.000 0.193 336 E C 2.056 178.717 176.600 0.102 0.000 0.988 336 E CA 1.127 57.578 56.400 0.085 0.000 0.828 336 E CB 0.150 29.884 29.700 0.055 0.000 0.763 336 E HN 0.663 nan 8.360 nan 0.000 0.478 337 T N -0.046 114.570 114.554 0.102 0.000 2.746 337 T HA -0.199 4.152 4.350 0.001 0.000 0.267 337 T C 1.460 176.208 174.700 0.080 0.000 1.039 337 T CA 1.304 63.464 62.100 0.100 0.000 1.142 337 T CB -0.400 68.518 68.868 0.083 0.000 0.866 337 T HN 0.369 nan 8.240 nan 0.000 0.444 338 Y N 1.731 122.027 120.300 -0.006 0.000 2.181 338 Y HA -0.083 4.468 4.550 0.001 0.000 0.288 338 Y C 2.384 178.262 175.900 -0.037 0.000 1.146 338 Y CA 1.354 59.433 58.100 -0.035 0.000 1.164 338 Y CB -0.055 38.386 38.460 -0.032 0.000 0.982 338 Y HN 0.002 nan 8.280 nan 0.000 0.515 339 K N -0.116 120.397 120.400 0.188 0.000 2.025 339 K HA -0.144 4.176 4.320 0.001 0.000 0.207 339 K C 2.191 178.788 176.600 -0.005 0.000 1.049 339 K CA 1.246 57.598 56.287 0.108 0.000 0.933 339 K CB -0.056 32.523 32.500 0.133 0.000 0.714 339 K HN 0.270 nan 8.250 nan 0.000 0.438 340 R N 0.608 121.132 120.500 0.041 0.000 2.096 340 R HA -0.084 4.257 4.340 0.001 0.000 0.235 340 R C 2.262 178.555 176.300 -0.012 0.000 1.127 340 R CA 1.068 57.237 56.100 0.115 0.000 0.968 340 R CB -0.518 29.930 30.300 0.246 0.000 0.861 340 R HN 0.303 nan 8.270 nan 0.000 0.440 341 I N 0.135 120.536 120.570 -0.282 0.000 2.202 341 I HA -0.226 3.944 4.170 0.001 0.000 0.242 341 I C 2.635 178.472 176.117 -0.467 0.000 1.091 341 I CA 1.122 62.001 61.300 -0.701 0.000 1.368 341 I CB -0.326 37.334 38.000 -0.567 0.000 1.058 341 I HN 0.113 nan 8.210 nan 0.000 0.410 342 S N 0.870 116.336 115.700 -0.390 0.000 2.368 342 S HA -0.122 4.349 4.470 0.001 0.000 0.224 342 S C 2.024 176.598 174.600 -0.045 0.000 1.029 342 S CA 1.270 59.327 58.200 -0.237 0.000 0.988 342 S CB -0.135 62.864 63.200 -0.336 0.000 0.838 342 S HN 0.340 nan 8.310 nan 0.000 0.462 343 R N 0.339 120.803 120.500 -0.060 0.000 2.310 343 R HA 0.205 4.545 4.340 0.001 0.000 0.202 343 R C 0.264 176.612 176.300 0.079 0.000 0.933 343 R CA 0.368 56.463 56.100 -0.009 0.000 1.054 343 R CB 0.018 30.319 30.300 0.002 0.000 0.985 343 R HN 0.245 nan 8.270 nan 0.000 0.489 344 V N 2.852 122.825 119.914 0.099 0.000 5.726 344 V HA -0.263 3.858 4.120 0.001 0.000 0.260 344 V C -0.114 176.275 176.094 0.492 0.000 0.657 344 V CA 1.614 64.092 62.300 0.297 0.000 0.584 344 V CB -2.045 30.007 31.823 0.382 0.000 0.241 344 V HN 0.514 nan 8.190 nan 0.000 0.652 345 E N 2.128 122.620 120.200 0.487 0.000 2.129 345 E HA 0.739 5.090 4.350 0.001 0.000 0.268 345 E C -0.574 176.173 176.600 0.246 0.000 0.900 345 E CA -0.832 55.724 56.400 0.260 0.000 0.755 345 E CB 1.890 31.641 29.700 0.084 0.000 1.117 345 E HN 0.604 nan 8.360 nan 0.000 0.410 346 F N -0.573 119.248 119.950 -0.216 0.000 2.645 346 F HA 0.700 5.228 4.527 0.001 0.000 0.310 346 F C -1.027 174.489 175.800 -0.472 0.000 1.102 346 F CA -1.003 56.691 58.000 -0.509 0.000 0.952 346 F CB 1.545 39.963 39.000 -0.969 0.000 1.326 346 F HN 0.352 nan 8.300 nan 0.000 0.456 347 T N -1.118 113.158 114.554 -0.463 0.000 2.906 347 T HA 0.764 5.115 4.350 0.001 0.000 0.295 347 T C -1.274 173.242 174.700 -0.307 0.000 1.075 347 T CA -0.745 61.094 62.100 -0.434 0.000 1.005 347 T CB 1.924 70.664 68.868 -0.214 0.000 1.136 347 T HN 0.518 nan 8.240 nan 0.000 0.498 348 F N 1.639 121.576 119.950 -0.021 0.000 2.458 348 F HA 0.574 5.102 4.527 0.001 0.000 0.330 348 F C -1.819 173.869 175.800 -0.188 0.000 1.082 348 F CA -2.217 55.759 58.000 -0.041 0.000 0.995 348 F CB 1.326 40.276 39.000 -0.083 0.000 1.170 348 F HN 0.393 nan 8.300 nan 0.000 0.478 349 P HA 0.097 nan 4.420 nan 0.000 0.275 349 P C -0.146 176.915 177.300 -0.398 0.000 1.228 349 P CA -0.240 62.648 63.100 -0.355 0.000 0.786 349 P CB 0.976 32.265 31.700 -0.685 0.000 0.927 350 D N 1.095 121.368 120.400 -0.213 0.000 2.239 350 D HA -0.184 4.457 4.640 0.001 0.000 0.202 350 D C 1.514 177.770 176.300 -0.074 0.000 0.993 350 D CA 1.417 55.356 54.000 -0.102 0.000 0.874 350 D CB -0.537 40.258 40.800 -0.009 0.000 0.922 350 D HN 0.577 nan 8.370 nan 0.000 0.464 351 F N -0.247 119.699 119.950 -0.005 0.000 2.558 351 F HA 0.115 4.643 4.527 0.002 0.000 0.298 351 F C 0.750 176.528 175.800 -0.036 0.000 1.119 351 F CA -0.311 57.680 58.000 -0.015 0.000 1.451 351 F CB -0.510 38.484 39.000 -0.010 0.000 1.091 351 F HN -0.340 nan 8.300 nan 0.000 0.563 352 V N 3.230 123.013 119.914 -0.218 0.000 2.479 352 V HA 0.096 4.217 4.120 0.001 0.000 0.281 352 V C 0.936 176.915 176.094 -0.192 0.000 1.031 352 V CA -0.263 61.932 62.300 -0.175 0.000 1.038 352 V CB 0.154 31.745 31.823 -0.386 0.000 0.981 352 V HN 0.491 nan 8.190 nan 0.000 0.478 353 T N 1.856 116.344 114.554 -0.110 0.000 2.766 353 T HA 0.170 4.521 4.350 0.001 0.000 0.295 353 T C 1.040 175.605 174.700 -0.224 0.000 1.024 353 T CA -0.490 61.556 62.100 -0.090 0.000 1.018 353 T CB 0.980 69.888 68.868 0.067 0.000 1.002 353 T HN 0.597 nan 8.240 nan 0.000 0.532 354 E N 1.392 121.516 120.200 -0.128 0.000 2.110 354 E HA -0.042 4.309 4.350 0.001 0.000 0.193 354 E C 2.362 178.882 176.600 -0.133 0.000 0.988 354 E CA 1.580 57.900 56.400 -0.134 0.000 0.804 354 E CB -1.099 28.574 29.700 -0.045 0.000 0.745 354 E HN 0.926 nan 8.360 nan 0.000 0.458 355 G N 0.959 109.735 108.800 -0.041 0.000 2.422 355 G HA2 -0.190 3.771 3.960 0.001 0.000 0.218 355 G HA3 -0.190 3.771 3.960 0.001 0.000 0.218 355 G C 1.706 176.330 174.900 -0.461 0.000 1.146 355 G CA 1.145 46.288 45.100 0.071 0.000 0.769 355 G HN 0.394 nan 8.290 nan 0.000 0.547 356 A N 0.686 122.903 122.820 -1.006 0.000 1.929 356 A HA 0.120 4.441 4.320 0.001 0.000 0.216 356 A C 2.432 179.527 177.584 -0.816 0.000 1.176 356 A CA 1.293 52.477 52.037 -1.421 0.000 0.628 356 A CB -0.272 18.005 19.000 -1.205 0.000 0.816 356 A HN 0.332 nan 8.150 nan 0.000 0.444 357 R N -0.459 119.610 120.500 -0.718 0.000 2.092 357 R HA -0.117 4.224 4.340 0.001 0.000 0.231 357 R C 1.919 178.070 176.300 -0.248 0.000 1.119 357 R CA 1.410 57.063 56.100 -0.745 0.000 0.970 357 R CB -0.372 29.438 30.300 -0.816 0.000 0.864 357 R HN 0.640 nan 8.270 nan 0.000 0.440 358 D N 0.854 121.149 120.400 -0.175 0.000 2.087 358 D HA -0.179 4.462 4.640 0.001 0.000 0.192 358 D C 1.813 178.091 176.300 -0.038 0.000 0.993 358 D CA 0.925 54.920 54.000 -0.008 0.000 0.828 358 D CB -0.066 40.803 40.800 0.116 0.000 0.968 358 D HN 0.011 nan 8.370 nan 0.000 0.448 359 L N 0.528 121.602 121.223 -0.248 0.000 2.042 359 L HA -0.166 4.175 4.340 0.001 0.000 0.210 359 L C 2.285 179.022 176.870 -0.223 0.000 1.076 359 L CA 1.483 56.051 54.840 -0.452 0.000 0.749 359 L CB -0.593 40.963 42.059 -0.839 0.000 0.893 359 L HN 0.277 nan 8.230 nan 0.000 0.432 360 I N -0.742 119.720 120.570 -0.179 0.000 2.233 360 I HA -0.245 3.926 4.170 0.001 0.000 0.243 360 I C 2.481 178.616 176.117 0.029 0.000 1.093 360 I CA 1.064 62.323 61.300 -0.068 0.000 1.380 360 I CB -0.256 37.796 38.000 0.088 0.000 1.067 360 I HN 0.179 nan 8.210 nan 0.000 0.413 361 S N 0.382 116.201 115.700 0.198 0.000 2.419 361 S HA -0.167 4.304 4.470 0.001 0.000 0.235 361 S C 2.032 176.723 174.600 0.150 0.000 1.019 361 S CA 1.270 59.639 58.200 0.283 0.000 0.982 361 S CB -0.270 63.097 63.200 0.278 0.000 0.789 361 S HN 0.366 nan 8.310 nan 0.000 0.490 362 R N -0.251 120.295 120.500 0.078 0.000 2.210 362 R HA 0.199 4.540 4.340 0.001 0.000 0.203 362 R C 1.566 177.893 176.300 0.046 0.000 1.010 362 R CA 0.288 56.431 56.100 0.071 0.000 1.008 362 R CB -0.041 30.303 30.300 0.073 0.000 0.923 362 R HN 0.214 nan 8.270 nan 0.000 0.469 363 L N 0.256 121.470 121.223 -0.016 0.000 2.102 363 L HA 0.042 4.383 4.340 0.001 0.000 0.202 363 L C 0.801 177.613 176.870 -0.096 0.000 1.076 363 L CA 1.426 56.234 54.840 -0.053 0.000 0.761 363 L CB -0.312 41.671 42.059 -0.127 0.000 0.921 363 L HN 0.105 nan 8.230 nan 0.000 0.444 364 L N 1.664 122.744 121.223 -0.239 0.000 2.437 364 L HA 0.081 4.421 4.340 0.001 0.000 0.243 364 L C -0.052 176.875 176.870 0.095 0.000 1.346 364 L CA -0.093 54.491 54.840 -0.427 0.000 1.233 364 L CB -0.606 40.995 42.059 -0.764 0.000 1.436 364 L HN 0.010 nan 8.230 nan 0.000 0.416 365 K N 0.194 120.761 120.400 0.279 0.000 2.159 365 K HA 0.152 4.473 4.320 0.001 0.000 0.266 365 K C 0.908 177.728 176.600 0.367 0.000 0.975 365 K CA -0.590 55.873 56.287 0.294 0.000 0.865 365 K CB 1.720 34.337 32.500 0.194 0.000 1.087 365 K HN 0.209 nan 8.250 nan 0.000 0.446 366 H N 2.564 121.762 119.070 0.213 0.000 2.387 366 H HA -0.113 4.444 4.556 0.001 0.000 0.299 366 H C -0.202 175.128 175.328 0.003 0.000 1.090 366 H CA 1.286 57.376 56.048 0.071 0.000 1.332 366 H CB 0.573 30.346 29.762 0.018 0.000 1.386 366 H HN 0.639 nan 8.280 nan 0.000 0.516 367 N N 0.857 119.644 118.700 0.144 0.000 2.414 367 N HA 0.036 4.777 4.740 0.001 0.000 0.256 367 N C -2.039 173.504 175.510 0.054 0.000 1.029 367 N CA -1.625 51.474 53.050 0.081 0.000 0.948 367 N CB 1.731 40.287 38.487 0.115 0.000 1.102 367 N HN -0.004 nan 8.380 nan 0.000 0.496 368 P HA -0.123 nan 4.420 nan 0.000 0.216 368 P C 0.886 178.220 177.300 0.056 0.000 1.150 368 P CA 1.160 64.279 63.100 0.031 0.000 0.843 368 P CB 0.253 31.950 31.700 -0.005 0.000 0.787 369 S N -0.758 114.971 115.700 0.048 0.000 2.447 369 S HA -0.160 4.311 4.470 0.001 0.000 0.233 369 S C 1.725 176.361 174.600 0.060 0.000 1.006 369 S CA 1.044 59.275 58.200 0.051 0.000 0.957 369 S CB -0.708 62.517 63.200 0.042 0.000 0.773 369 S HN 0.382 nan 8.310 nan 0.000 0.507 370 Q N 0.240 120.082 119.800 0.070 0.000 2.424 370 Q HA 0.144 4.485 4.340 0.001 0.000 0.204 370 Q C 0.264 176.315 176.000 0.085 0.000 0.933 370 Q CA 0.184 56.032 55.803 0.076 0.000 0.929 370 Q CB 0.215 29.003 28.738 0.084 0.000 1.037 370 Q HN 0.391 nan 8.270 nan 0.000 0.511 371 R N 2.425 122.981 120.500 0.093 0.000 2.442 371 R HA 0.119 4.460 4.340 0.001 0.000 0.291 371 R C -2.110 174.239 176.300 0.082 0.000 1.069 371 R CA -1.440 54.718 56.100 0.097 0.000 1.022 371 R CB 0.080 30.451 30.300 0.119 0.000 0.976 371 R HN 0.061 nan 8.270 nan 0.000 0.443 372 P HA -0.103 nan 4.420 nan 0.000 0.273 372 P C -0.585 176.755 177.300 0.066 0.000 1.258 372 P CA 0.171 63.315 63.100 0.073 0.000 0.802 372 P CB 0.667 32.416 31.700 0.081 0.000 1.040 373 M N -0.284 119.351 119.600 0.057 0.000 2.472 373 M HA 0.201 4.681 4.480 0.001 0.000 0.331 373 M C 1.611 177.932 176.300 0.035 0.000 1.170 373 M CA -0.728 54.596 55.300 0.041 0.000 1.009 373 M CB 1.220 33.836 32.600 0.027 0.000 1.672 373 M HN 0.181 nan 8.290 nan 0.000 0.453 374 L N 1.129 122.363 121.223 0.018 0.000 2.123 374 L HA -0.332 4.009 4.340 0.001 0.000 0.217 374 L C 2.436 179.322 176.870 0.027 0.000 1.081 374 L CA 1.643 56.494 54.840 0.019 0.000 0.772 374 L CB -0.733 41.319 42.059 -0.011 0.000 0.890 374 L HN 0.739 nan 8.230 nan 0.000 0.437 375 R N 0.341 120.847 120.500 0.010 0.000 2.073 375 R HA -0.170 4.171 4.340 0.001 0.000 0.234 375 R C 2.156 178.487 176.300 0.051 0.000 1.134 375 R CA 1.783 57.896 56.100 0.022 0.000 0.952 375 R CB -0.144 30.160 30.300 0.006 0.000 0.850 375 R HN 0.519 nan 8.270 nan 0.000 0.433 376 E N -0.229 120.006 120.200 0.059 0.000 2.077 376 E HA -0.160 4.191 4.350 0.001 0.000 0.193 376 E C 2.052 178.731 176.600 0.131 0.000 0.989 376 E CA 1.470 57.922 56.400 0.087 0.000 0.800 376 E CB -0.059 29.693 29.700 0.086 0.000 0.746 376 E HN 0.139 nan 8.360 nan 0.000 0.452 377 V N 1.689 121.673 119.914 0.116 0.000 2.261 377 V HA -0.256 3.865 4.120 0.001 0.000 0.246 377 V C 2.335 178.523 176.094 0.156 0.000 1.047 377 V CA 1.606 63.987 62.300 0.135 0.000 1.015 377 V CB -0.495 31.382 31.823 0.090 0.000 0.642 377 V HN 0.243 nan 8.190 nan 0.000 0.446 378 L N -0.405 120.885 121.223 0.111 0.000 2.450 378 L HA -0.132 4.208 4.340 0.001 0.000 0.224 378 L C 2.176 179.103 176.870 0.096 0.000 1.149 378 L CA 1.274 56.173 54.840 0.098 0.000 0.816 378 L CB -0.413 41.689 42.059 0.071 0.000 0.932 378 L HN 0.428 nan 8.230 nan 0.000 0.449 379 E N -2.199 118.065 120.200 0.107 0.000 2.489 379 E HA -0.005 4.346 4.350 0.001 0.000 0.204 379 E C 0.177 176.840 176.600 0.104 0.000 1.006 379 E CA -0.236 56.214 56.400 0.083 0.000 0.936 379 E CB 0.333 30.069 29.700 0.060 0.000 1.002 379 E HN 0.381 nan 8.360 nan 0.000 0.488 380 H N 1.443 120.561 119.070 0.081 0.000 3.001 380 H HA -0.036 4.520 4.556 0.001 0.000 0.334 380 H C -1.755 173.641 175.328 0.112 0.000 1.034 380 H CA -0.878 55.235 56.048 0.109 0.000 1.420 380 H CB 1.026 30.881 29.762 0.155 0.000 1.405 380 H HN -0.128 nan 8.280 nan 0.000 0.593 381 P HA -0.181 nan 4.420 nan 0.000 0.216 381 P C 1.017 178.385 177.300 0.114 0.000 1.150 381 P CA 1.346 64.390 63.100 -0.093 0.000 0.843 381 P CB -0.062 31.534 31.700 -0.172 0.000 0.787 382 W N -0.071 121.348 121.300 0.199 0.000 2.381 382 W HA -0.125 4.536 4.660 0.001 0.000 0.301 382 W C 1.883 178.506 176.519 0.172 0.000 1.205 382 W CA 1.103 58.590 57.345 0.238 0.000 1.285 382 W CB -0.653 29.000 29.460 0.320 0.000 1.133 382 W HN -0.243 nan 8.180 nan 0.000 0.521 383 I N 0.381 121.139 120.570 0.313 0.000 2.099 383 I HA -0.310 3.861 4.170 0.001 0.000 0.239 383 I C 2.255 178.315 176.117 -0.094 0.000 1.066 383 I CA 2.104 63.425 61.300 0.035 0.000 1.324 383 I CB -1.713 36.406 38.000 0.199 0.000 1.037 383 I HN -0.044 nan 8.210 nan 0.000 0.401 384 T N 1.251 115.799 114.554 -0.009 0.000 2.737 384 T HA -0.163 4.188 4.350 0.001 0.000 0.269 384 T C 1.828 176.473 174.700 -0.091 0.000 1.040 384 T CA 1.654 63.731 62.100 -0.038 0.000 1.142 384 T CB -0.246 68.618 68.868 -0.008 0.000 0.861 384 T HN 0.484 nan 8.240 nan 0.000 0.456 385 A N 1.283 124.027 122.820 -0.126 0.000 2.072 385 A HA 0.055 4.376 4.320 0.001 0.000 0.216 385 A C 1.981 179.434 177.584 -0.219 0.000 1.156 385 A CA 0.746 52.696 52.037 -0.145 0.000 0.701 385 A CB -0.031 18.902 19.000 -0.113 0.000 0.816 385 A HN 0.401 nan 8.150 nan 0.000 0.458 386 N N -0.779 117.710 118.700 -0.352 0.000 2.184 386 N HA 0.081 4.822 4.740 0.001 0.000 0.206 386 N C 0.053 175.377 175.510 -0.311 0.000 1.151 386 N CA 0.164 52.978 53.050 -0.394 0.000 0.878 386 N CB 0.589 38.657 38.487 -0.699 0.000 1.014 386 N HN 0.257 nan 8.380 nan 0.000 0.512 387 S N 0.284 115.839 115.700 -0.242 0.000 2.586 387 S HA 0.398 4.869 4.470 0.001 0.000 0.274 387 S C 0.496 175.020 174.600 -0.127 0.000 1.281 387 S CA -0.318 57.780 58.200 -0.170 0.000 1.035 387 S CB 0.936 64.069 63.200 -0.113 0.000 0.962 387 S HN 0.063 nan 8.310 nan 0.000 0.512 388 S N 0.000 115.629 115.700 -0.118 0.000 2.498 388 S HA 0.000 4.471 4.470 0.001 0.000 0.327 388 S CA 0.000 58.143 58.200 -0.095 0.000 1.107 388 S CB 0.000 63.137 63.200 -0.104 0.000 0.593 388 S HN 0.000 nan 8.310 nan 0.000 0.517