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 1q8z_1_B DATA FIRST_RESID 142 DATA SEQUENCE GGYHPAFKGE PYKDARYILV RKLGWGHFST VWLAKDMVNN THVAMKIVRG DATA SEQUENCE DKVYTEAAED EIKLLQRVND ADNTKEDSMG ANHILKLLDH FNHKGPNGVH DATA SEQUENCE VVMVFEVLGE NLLALIKKYE HRGIPLIYVK QISKQLLLGL DYMHRRCGII DATA SEQUENCE HTDIKPENVL MEIVDXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXSPE DATA SEQUENCE NLIQIKIADL GNACWYDEHY TNSIQTREYR SPEVLLGAPW GCGADIWSTA DATA SEQUENCE CLIFELITGD FLFEPDEGHS YTKDDDHIAQ IIELLGELPS YLLRNGKYTR DATA SEQUENCE TFFNSRGLLR NISKLKFWPL EDVLTEKYKF SKDEAKEISD FLSPMLQLDP DATA SEQUENCE RKRADAGGLV NHPWLKDTLG MEEIRVPDRE LYGSGSDIPG WFEEVR 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 142 G HA2 0.000 nan 3.960 nan 0.000 0.244 142 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 142 G C 0.000 174.943 174.900 0.071 0.000 0.946 142 G CA 0.000 45.127 45.100 0.046 0.000 0.502 143 G N -2.443 106.405 108.800 0.080 0.000 2.371 143 G HA2 0.594 4.553 3.960 -0.000 0.000 0.663 143 G HA3 0.594 4.553 3.960 -0.000 0.000 0.663 143 G C 0.089 175.098 174.900 0.180 0.000 1.311 143 G CA 0.097 45.242 45.100 0.075 0.000 0.985 143 G HN 2.391 nan 8.290 nan 0.000 0.566 144 Y N 0.446 120.840 120.300 0.158 0.000 2.597 144 Y HA 0.538 5.087 4.550 -0.000 0.000 0.336 144 Y C 0.905 176.859 175.900 0.090 0.000 1.216 144 Y CA 0.856 59.053 58.100 0.160 0.000 1.463 144 Y CB 0.274 38.883 38.460 0.250 0.000 1.303 144 Y HN 0.996 nan 8.280 nan 0.000 0.576 145 H N 6.621 125.560 119.070 -0.218 0.000 2.580 145 H HA 0.232 4.788 4.556 -0.000 0.000 0.322 145 H C -2.245 173.029 175.328 -0.090 0.000 1.082 145 H CA -1.823 54.039 56.048 -0.309 0.000 1.383 145 H CB 1.831 31.089 29.762 -0.841 0.000 1.450 145 H HN 0.574 nan 8.280 nan 0.000 0.505 146 P HA 0.138 nan 4.420 nan 0.000 0.241 146 P C -0.480 176.621 177.300 -0.333 0.000 1.760 146 P CA -0.259 62.664 63.100 -0.295 0.000 1.081 146 P CB -0.532 31.080 31.700 -0.147 0.000 1.975 147 A N 3.236 125.889 122.820 -0.278 0.000 2.366 147 A HA 0.600 4.920 4.320 -0.000 0.000 0.249 147 A C -0.019 177.428 177.584 -0.227 0.000 1.084 147 A CA -0.215 51.607 52.037 -0.358 0.000 0.794 147 A CB -0.036 18.513 19.000 -0.751 0.000 1.034 147 A HN 0.491 nan 8.150 nan 0.000 0.491 148 F N -1.162 118.600 119.950 -0.312 0.000 2.613 148 F HA 0.611 5.138 4.527 -0.000 0.000 0.310 148 F C -0.199 175.575 175.800 -0.043 0.000 1.085 148 F CA -1.403 56.566 58.000 -0.053 0.000 0.945 148 F CB 1.379 40.398 39.000 0.031 0.000 1.298 148 F HN 0.607 nan 8.300 nan 0.000 0.455 149 K N 1.372 122.014 120.400 0.404 0.000 2.466 149 K HA 0.348 4.668 4.320 -0.000 0.000 0.278 149 K C 1.054 177.812 176.600 0.263 0.000 1.048 149 K CA 1.620 58.107 56.287 0.333 0.000 1.088 149 K CB -0.301 32.392 32.500 0.322 0.000 0.884 149 K HN 1.298 nan 8.250 nan 0.000 0.478 150 G N 2.920 111.788 108.800 0.114 0.000 2.258 150 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.233 150 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.233 150 G C 0.006 174.921 174.900 0.025 0.000 1.006 150 G CA 0.195 45.365 45.100 0.117 0.000 0.620 150 G HN 0.729 nan 8.290 nan 0.000 0.511 151 E N 2.911 122.920 120.200 -0.318 0.000 2.529 151 E HA 0.255 4.605 4.350 -0.000 0.000 0.259 151 E C -1.967 174.621 176.600 -0.021 0.000 0.966 151 E CA -0.794 55.319 56.400 -0.479 0.000 0.937 151 E CB 0.719 29.738 29.700 -1.136 0.000 0.923 151 E HN 0.307 nan 8.360 nan 0.000 0.468 152 P HA 0.144 nan 4.420 nan 0.000 0.290 152 P C -1.529 175.842 177.300 0.117 0.000 1.276 152 P CA -0.194 62.973 63.100 0.113 0.000 0.808 152 P CB 0.524 32.254 31.700 0.050 0.000 0.966 153 Y N 1.068 121.374 120.300 0.009 0.000 2.485 153 Y HA 0.349 4.899 4.550 -0.000 0.000 0.345 153 Y C 0.972 176.826 175.900 -0.076 0.000 0.998 153 Y CA -1.014 57.145 58.100 0.100 0.000 1.059 153 Y CB 1.683 40.272 38.460 0.215 0.000 1.234 153 Y HN 0.435 nan 8.280 nan 0.000 0.461 154 K N 3.009 123.364 120.400 -0.074 0.000 4.868 154 K HA -0.263 4.057 4.320 -0.000 0.000 0.314 154 K C -1.015 175.432 176.600 -0.255 0.000 0.932 154 K CA 0.821 56.847 56.287 -0.435 0.000 0.998 154 K CB -1.048 30.798 32.500 -1.089 0.000 1.704 154 K HN 0.917 nan 8.250 nan 0.000 0.426 155 D N 0.218 120.541 120.400 -0.128 0.000 2.701 155 D HA -0.255 4.385 4.640 -0.000 0.000 0.235 155 D C 0.598 176.830 176.300 -0.115 0.000 1.155 155 D CA 1.764 55.700 54.000 -0.106 0.000 0.649 155 D CB -1.336 39.395 40.800 -0.116 0.000 1.050 155 D HN 1.045 nan 8.370 nan 0.000 0.425 156 A N -1.243 121.526 122.820 -0.085 0.000 2.861 156 A HA -0.412 3.908 4.320 -0.000 0.000 0.261 156 A C 1.733 179.232 177.584 -0.141 0.000 1.351 156 A CA 2.255 54.250 52.037 -0.069 0.000 0.904 156 A CB -1.954 17.016 19.000 -0.050 0.000 1.076 156 A HN 0.575 nan 8.150 nan 0.000 0.729 157 R N -1.228 119.108 120.500 -0.274 0.000 2.073 157 R HA 0.049 4.389 4.340 -0.000 0.000 0.229 157 R C 0.286 176.275 176.300 -0.518 0.000 1.120 157 R CA 1.607 57.414 56.100 -0.488 0.000 0.967 157 R CB -0.015 29.795 30.300 -0.818 0.000 0.862 157 R HN 0.659 nan 8.270 nan 0.000 0.436 158 Y N 0.367 120.627 120.300 -0.066 0.000 2.377 158 Y HA 0.432 4.982 4.550 -0.000 0.000 0.339 158 Y C -0.182 175.705 175.900 -0.022 0.000 1.011 158 Y CA -1.365 56.703 58.100 -0.052 0.000 1.093 158 Y CB 1.743 40.172 38.460 -0.052 0.000 1.201 158 Y HN -0.101 nan 8.280 nan 0.000 0.455 159 I N 4.711 125.336 120.570 0.090 0.000 2.382 159 I HA 0.233 4.403 4.170 -0.000 0.000 0.286 159 I C -0.273 175.836 176.117 -0.014 0.000 1.002 159 I CA -0.904 60.419 61.300 0.037 0.000 1.135 159 I CB 1.214 39.226 38.000 0.019 0.000 1.288 159 I HN 0.568 nan 8.210 nan 0.000 0.448 160 L N 5.866 127.040 121.223 -0.081 0.000 2.514 160 L HA 0.104 4.444 4.340 -0.000 0.000 0.280 160 L C 1.120 178.049 176.870 0.097 0.000 1.223 160 L CA 0.114 54.905 54.840 -0.082 0.000 0.864 160 L CB 0.694 42.525 42.059 -0.381 0.000 1.118 160 L HN 0.434 nan 8.230 nan 0.000 0.494 161 V N 2.150 122.194 119.914 0.215 0.000 2.870 161 V HA 0.193 4.313 4.120 -0.000 0.000 0.232 161 V C 0.276 176.522 176.094 0.253 0.000 1.161 161 V CA 0.489 62.904 62.300 0.193 0.000 1.204 161 V CB 0.353 32.253 31.823 0.128 0.000 1.003 161 V HN 1.001 nan 8.190 nan 0.000 0.499 162 R N 0.239 120.856 120.500 0.195 0.000 2.716 162 R HA 0.515 4.854 4.340 -0.000 0.000 0.271 162 R C -0.982 174.967 176.300 -0.585 0.000 1.028 162 R CA -0.819 55.203 56.100 -0.131 0.000 0.883 162 R CB 1.732 31.964 30.300 -0.113 0.000 1.250 162 R HN 0.033 nan 8.270 nan 0.000 0.465 163 K N 1.314 121.015 120.400 -1.166 0.000 2.249 163 K HA 0.255 4.575 4.320 -0.000 0.000 0.280 163 K C 0.001 176.224 176.600 -0.628 0.000 1.033 163 K CA -0.419 55.043 56.287 -1.374 0.000 0.946 163 K CB 0.796 32.456 32.500 -1.399 0.000 1.005 163 K HN 0.685 nan 8.250 nan 0.000 0.469 164 L N 2.272 123.199 121.223 -0.492 0.000 2.470 164 L HA 0.312 4.652 4.340 -0.000 0.000 0.219 164 L C 1.076 177.815 176.870 -0.218 0.000 1.071 164 L CA 0.296 54.975 54.840 -0.268 0.000 0.850 164 L CB 0.509 42.460 42.059 -0.179 0.000 1.040 164 L HN 1.020 nan 8.230 nan 0.000 0.475 165 G N -1.344 107.282 108.800 -0.290 0.000 2.491 165 G HA2 0.038 3.998 3.960 -0.000 0.000 0.183 165 G HA3 0.038 3.998 3.960 -0.000 0.000 0.183 165 G C -2.371 172.355 174.900 -0.289 0.000 1.221 165 G CA -0.807 44.200 45.100 -0.156 0.000 0.996 165 G HN -0.056 nan 8.290 nan 0.000 0.474 166 W N 0.197 121.438 121.300 -0.098 0.000 2.936 166 W HA 0.700 5.360 4.660 -0.000 0.000 0.338 166 W C 0.410 176.850 176.519 -0.132 0.000 1.121 166 W CA 0.218 57.516 57.345 -0.078 0.000 1.209 166 W CB 2.246 31.671 29.460 -0.060 0.000 1.420 166 W HN 0.917 nan 8.180 nan 0.000 0.516 167 G N 0.104 108.972 108.800 0.113 0.000 2.667 167 G HA2 0.262 4.222 3.960 -0.000 0.000 0.310 167 G HA3 0.262 4.222 3.960 -0.000 0.000 0.310 167 G C 0.341 175.168 174.900 -0.123 0.000 1.259 167 G CA -0.445 44.602 45.100 -0.089 0.000 1.019 167 G HN 0.625 nan 8.290 nan 0.000 0.496 168 H N 0.022 118.942 119.070 -0.249 0.000 2.251 168 H HA -0.109 4.447 4.556 -0.000 0.000 0.294 168 H C 1.418 176.610 175.328 -0.228 0.000 1.078 168 H CA 1.904 57.693 56.048 -0.432 0.000 1.246 168 H CB -0.209 28.957 29.762 -0.993 0.000 1.358 168 H HN 0.445 nan 8.280 nan 0.000 0.488 169 F N 0.894 121.062 119.950 0.364 0.000 2.730 169 F HA 0.312 4.839 4.527 -0.000 0.000 0.295 169 F C 0.740 176.778 175.800 0.397 0.000 1.143 169 F CA -0.299 58.002 58.000 0.501 0.000 1.367 169 F CB 0.202 39.435 39.000 0.389 0.000 0.970 169 F HN 0.023 nan 8.300 nan 0.000 0.514 170 S N -1.507 114.412 115.700 0.365 0.000 2.757 170 S HA 0.658 5.127 4.470 -0.000 0.000 0.285 170 S C -0.844 173.857 174.600 0.168 0.000 1.196 170 S CA -0.750 57.610 58.200 0.266 0.000 0.856 170 S CB 1.882 65.202 63.200 0.200 0.000 1.212 170 S HN 0.001 nan 8.310 nan 0.000 0.516 171 T N 0.414 114.946 114.554 -0.037 0.000 2.848 171 T HA 0.653 5.003 4.350 -0.000 0.000 0.285 171 T C -1.394 173.247 174.700 -0.098 0.000 0.995 171 T CA -0.496 61.393 62.100 -0.352 0.000 0.970 171 T CB 1.026 69.609 68.868 -0.475 0.000 0.976 171 T HN 0.804 nan 8.240 nan 0.000 0.441 172 V N 5.381 125.197 119.914 -0.163 0.000 2.417 172 V HA 0.656 4.776 4.120 -0.000 0.000 0.291 172 V C -0.783 175.274 176.094 -0.062 0.000 1.024 172 V CA -0.838 61.430 62.300 -0.053 0.000 0.861 172 V CB 1.126 32.884 31.823 -0.107 0.000 0.985 172 V HN 0.876 nan 8.190 nan 0.000 0.436 173 W N 3.498 124.678 121.300 -0.201 0.000 2.820 173 W HA 0.747 5.407 4.660 -0.000 0.000 0.350 173 W C -0.577 175.856 176.519 -0.144 0.000 1.116 173 W CA -0.849 56.385 57.345 -0.186 0.000 1.146 173 W CB 1.782 31.100 29.460 -0.238 0.000 1.433 173 W HN 0.425 nan 8.180 nan 0.000 0.561 174 L N 2.625 123.929 121.223 0.134 0.000 2.289 174 L HA 0.855 5.195 4.340 -0.000 0.000 0.285 174 L C -0.342 176.589 176.870 0.102 0.000 1.049 174 L CA -0.283 54.611 54.840 0.091 0.000 0.804 174 L CB 0.530 42.636 42.059 0.079 0.000 1.195 174 L HN 0.467 nan 8.230 nan 0.000 0.428 175 A N 4.006 126.840 122.820 0.024 0.000 2.532 175 A HA 0.774 5.094 4.320 -0.000 0.000 0.290 175 A C -1.402 176.105 177.584 -0.129 0.000 1.143 175 A CA -0.825 51.191 52.037 -0.035 0.000 0.728 175 A CB 1.391 20.349 19.000 -0.069 0.000 1.317 175 A HN 0.587 nan 8.150 nan 0.000 0.414 176 K N 1.163 121.477 120.400 -0.143 0.000 2.293 176 K HA 0.332 4.652 4.320 -0.000 0.000 0.267 176 K C -1.067 175.523 176.600 -0.017 0.000 1.010 176 K CA -0.264 55.880 56.287 -0.238 0.000 0.875 176 K CB 0.968 33.322 32.500 -0.244 0.000 1.106 176 K HN 0.570 nan 8.250 nan 0.000 0.450 177 D N 5.766 126.196 120.400 0.050 0.000 2.359 177 D HA 0.008 4.648 4.640 -0.000 0.000 0.250 177 D C 0.671 176.953 176.300 -0.031 0.000 1.264 177 D CA -0.086 53.976 54.000 0.104 0.000 0.911 177 D CB 0.643 41.551 40.800 0.180 0.000 1.056 177 D HN 0.521 nan 8.370 nan 0.000 0.499 178 M N 3.197 122.738 119.600 -0.097 0.000 2.358 178 M HA -0.103 4.377 4.480 -0.000 0.000 0.264 178 M C 1.715 177.966 176.300 -0.083 0.000 1.064 178 M CA 0.547 55.796 55.300 -0.084 0.000 1.093 178 M CB -0.468 32.075 32.600 -0.095 0.000 1.401 178 M HN 0.273 nan 8.290 nan 0.000 0.440 179 V N 0.712 120.556 119.914 -0.116 0.000 2.331 179 V HA -0.132 3.988 4.120 -0.000 0.000 0.242 179 V C 1.844 177.914 176.094 -0.040 0.000 1.034 179 V CA 1.305 63.552 62.300 -0.088 0.000 1.027 179 V CB -0.538 31.211 31.823 -0.122 0.000 0.667 179 V HN 0.420 nan 8.190 nan 0.000 0.457 180 N N 0.525 119.214 118.700 -0.018 0.000 2.461 180 N HA -0.037 4.702 4.740 -0.000 0.000 0.188 180 N C 0.680 176.207 175.510 0.028 0.000 1.134 180 N CA 0.393 53.452 53.050 0.015 0.000 0.878 180 N CB -0.559 37.954 38.487 0.043 0.000 0.972 180 N HN 0.551 nan 8.380 nan 0.000 0.456 181 N N 0.587 119.298 118.700 0.019 0.000 2.714 181 N HA -0.178 4.562 4.740 -0.000 0.000 0.252 181 N C -0.948 174.609 175.510 0.077 0.000 1.014 181 N CA 1.102 54.173 53.050 0.034 0.000 0.735 181 N CB -0.881 37.623 38.487 0.029 0.000 0.924 181 N HN 0.426 nan 8.380 nan 0.000 0.540 182 T N -3.608 111.002 114.554 0.092 0.000 2.887 182 T HA 0.557 4.907 4.350 -0.000 0.000 0.292 182 T C -0.497 174.310 174.700 0.178 0.000 1.087 182 T CA -0.813 61.381 62.100 0.157 0.000 1.009 182 T CB 1.411 70.350 68.868 0.119 0.000 1.203 182 T HN 0.160 nan 8.240 nan 0.000 0.518 183 H N -0.478 118.625 119.070 0.055 0.000 2.458 183 H HA 0.701 5.257 4.556 -0.000 0.000 0.330 183 H C 0.230 175.593 175.328 0.058 0.000 1.111 183 H CA -0.223 55.859 56.048 0.057 0.000 1.245 183 H CB 1.505 31.290 29.762 0.039 0.000 1.456 183 H HN 0.775 nan 8.280 nan 0.000 0.488 184 V N -0.228 119.761 119.914 0.125 0.000 3.130 184 V HA 0.942 5.062 4.120 -0.000 0.000 0.310 184 V C -0.482 175.644 176.094 0.052 0.000 1.158 184 V CA -1.228 61.122 62.300 0.083 0.000 1.029 184 V CB 1.864 33.706 31.823 0.033 0.000 1.057 184 V HN 0.898 nan 8.190 nan 0.000 0.436 185 A N 4.087 126.950 122.820 0.072 0.000 2.305 185 A HA 0.921 5.241 4.320 -0.000 0.000 0.322 185 A C -0.335 177.296 177.584 0.079 0.000 1.187 185 A CA -0.761 51.313 52.037 0.062 0.000 0.825 185 A CB 1.018 20.047 19.000 0.049 0.000 1.164 185 A HN 0.963 nan 8.150 nan 0.000 0.498 186 M N 2.437 122.050 119.600 0.022 0.000 2.197 186 M HA 0.344 4.824 4.480 -0.000 0.000 0.301 186 M C -0.453 175.863 176.300 0.026 0.000 0.987 186 M CA -0.350 54.941 55.300 -0.014 0.000 0.921 186 M CB 2.071 34.543 32.600 -0.214 0.000 1.569 186 M HN 0.747 nan 8.290 nan 0.000 0.431 187 K N 4.493 124.959 120.400 0.112 0.000 2.253 187 K HA 0.529 4.849 4.320 -0.000 0.000 0.277 187 K C -1.236 175.397 176.600 0.055 0.000 1.053 187 K CA -0.281 56.070 56.287 0.105 0.000 0.892 187 K CB 0.671 33.297 32.500 0.211 0.000 1.102 187 K HN 0.732 nan 8.250 nan 0.000 0.469 188 I N 5.740 126.324 120.570 0.023 0.000 2.306 188 I HA 0.117 4.287 4.170 -0.000 0.000 0.288 188 I C -0.164 176.016 176.117 0.104 0.000 1.036 188 I CA -0.997 60.306 61.300 0.005 0.000 1.221 188 I CB 1.426 39.387 38.000 -0.064 0.000 1.385 188 I HN 0.313 nan 8.210 nan 0.000 0.472 189 V N 6.707 126.725 119.914 0.173 0.000 2.811 189 V HA 0.184 4.304 4.120 -0.000 0.000 0.302 189 V C 0.939 177.234 176.094 0.336 0.000 1.063 189 V CA -0.559 61.914 62.300 0.288 0.000 1.088 189 V CB 0.568 32.562 31.823 0.284 0.000 0.982 189 V HN 0.689 nan 8.190 nan 0.000 0.485 190 R N 2.303 123.008 120.500 0.342 0.000 2.679 190 R HA 0.154 4.494 4.340 -0.000 0.000 0.268 190 R C 1.583 178.067 176.300 0.308 0.000 1.044 190 R CA 0.507 56.772 56.100 0.276 0.000 1.105 190 R CB 0.206 30.495 30.300 -0.018 0.000 0.989 190 R HN 0.976 nan 8.270 nan 0.000 0.447 191 G N 1.622 110.605 108.800 0.305 0.000 2.432 191 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.219 191 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.219 191 G C 0.310 175.207 174.900 -0.005 0.000 1.135 191 G CA 0.371 45.445 45.100 -0.043 0.000 0.767 191 G HN 0.768 nan 8.290 nan 0.000 0.550 192 D N -0.433 119.992 120.400 0.040 0.000 2.622 192 D HA -0.085 4.555 4.640 -0.000 0.000 0.227 192 D C 1.633 177.988 176.300 0.092 0.000 1.159 192 D CA 0.476 54.515 54.000 0.065 0.000 0.865 192 D CB 0.475 41.325 40.800 0.082 0.000 1.207 192 D HN 0.207 nan 8.370 nan 0.000 0.492 193 K N 2.035 122.474 120.400 0.065 0.000 2.025 193 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 193 K C 1.759 178.389 176.600 0.050 0.000 1.049 193 K CA 1.118 57.430 56.287 0.042 0.000 0.933 193 K CB -0.084 32.431 32.500 0.025 0.000 0.714 193 K HN 0.419 nan 8.250 nan 0.000 0.438 194 V N 0.796 120.760 119.914 0.084 0.000 2.407 194 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 194 V C 2.001 178.088 176.094 -0.011 0.000 1.055 194 V CA 1.615 63.941 62.300 0.043 0.000 1.049 194 V CB -0.635 31.236 31.823 0.080 0.000 0.662 194 V HN 0.311 nan 8.190 nan 0.000 0.455 195 Y N 0.650 120.918 120.300 -0.053 0.000 2.314 195 Y HA -0.139 4.410 4.550 -0.000 0.000 0.293 195 Y C 2.766 178.559 175.900 -0.178 0.000 1.129 195 Y CA 1.611 59.655 58.100 -0.094 0.000 1.201 195 Y CB -0.853 37.649 38.460 0.071 0.000 0.999 195 Y HN 0.183 nan 8.280 nan 0.000 0.541 196 T N -0.348 114.238 114.554 0.054 0.000 2.746 196 T HA -0.169 4.180 4.350 -0.000 0.000 0.267 196 T C 1.688 176.335 174.700 -0.090 0.000 1.039 196 T CA 1.626 63.724 62.100 -0.004 0.000 1.142 196 T CB -0.147 68.730 68.868 0.015 0.000 0.866 196 T HN 0.409 nan 8.240 nan 0.000 0.444 197 E N 0.932 121.065 120.200 -0.110 0.000 2.051 197 E HA -0.057 4.293 4.350 -0.000 0.000 0.192 197 E C 2.533 178.985 176.600 -0.247 0.000 0.991 197 E CA 0.999 57.318 56.400 -0.135 0.000 0.799 197 E CB -0.193 29.441 29.700 -0.110 0.000 0.748 197 E HN 0.454 nan 8.360 nan 0.000 0.449 198 A N 1.204 123.770 122.820 -0.423 0.000 2.019 198 A HA -0.067 4.253 4.320 -0.000 0.000 0.219 198 A C 2.286 179.448 177.584 -0.703 0.000 1.164 198 A CA 1.529 53.161 52.037 -0.675 0.000 0.644 198 A CB -0.394 17.979 19.000 -1.045 0.000 0.805 198 A HN 0.288 nan 8.150 nan 0.000 0.449 199 A N -0.454 122.029 122.820 -0.563 0.000 1.898 199 A HA -0.038 4.282 4.320 -0.000 0.000 0.214 199 A C 1.881 179.413 177.584 -0.088 0.000 1.183 199 A CA 1.362 53.247 52.037 -0.253 0.000 0.622 199 A CB -0.313 18.646 19.000 -0.070 0.000 0.824 199 A HN 0.384 nan 8.150 nan 0.000 0.444 200 E N 0.770 120.920 120.200 -0.084 0.000 2.153 200 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 200 E C 1.323 177.925 176.600 0.003 0.000 0.988 200 E CA 1.232 57.619 56.400 -0.022 0.000 0.811 200 E CB -0.414 29.282 29.700 -0.007 0.000 0.746 200 E HN 0.546 nan 8.360 nan 0.000 0.466 201 D N 0.810 121.189 120.400 -0.035 0.000 2.097 201 D HA -0.157 4.483 4.640 -0.000 0.000 0.195 201 D C 1.892 178.257 176.300 0.108 0.000 0.989 201 D CA 0.973 55.005 54.000 0.053 0.000 0.827 201 D CB -0.180 40.544 40.800 -0.128 0.000 0.966 201 D HN 0.301 nan 8.370 nan 0.000 0.456 202 E N -0.024 120.206 120.200 0.049 0.000 2.110 202 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 202 E C 2.300 178.948 176.600 0.080 0.000 0.988 202 E CA 0.452 56.915 56.400 0.105 0.000 0.804 202 E CB -0.041 29.785 29.700 0.209 0.000 0.745 202 E HN 0.247 nan 8.360 nan 0.000 0.458 203 I N 0.879 121.470 120.570 0.035 0.000 2.163 203 I HA -0.321 3.849 4.170 -0.000 0.000 0.243 203 I C 2.412 178.525 176.117 -0.005 0.000 1.085 203 I CA 1.362 62.629 61.300 -0.055 0.000 1.347 203 I CB -0.178 37.721 38.000 -0.168 0.000 1.044 203 I HN 0.041 nan 8.210 nan 0.000 0.408 204 K N 0.547 121.001 120.400 0.089 0.000 2.097 204 K HA -0.146 4.174 4.320 -0.000 0.000 0.206 204 K C 2.094 178.852 176.600 0.264 0.000 1.049 204 K CA 1.249 57.655 56.287 0.200 0.000 0.933 204 K CB -0.199 32.484 32.500 0.304 0.000 0.717 204 K HN 0.263 nan 8.250 nan 0.000 0.442 205 L N 0.758 122.083 121.223 0.170 0.000 2.046 205 L HA -0.213 4.126 4.340 -0.000 0.000 0.208 205 L C 2.233 179.092 176.870 -0.019 0.000 1.077 205 L CA 1.202 55.980 54.840 -0.103 0.000 0.747 205 L CB -0.389 41.526 42.059 -0.241 0.000 0.896 205 L HN 0.169 nan 8.230 nan 0.000 0.432 206 L N -1.122 120.121 121.223 0.034 0.000 2.093 206 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 206 L C 2.617 179.523 176.870 0.060 0.000 1.085 206 L CA 1.068 55.941 54.840 0.054 0.000 0.755 206 L CB -0.539 41.548 42.059 0.046 0.000 0.904 206 L HN 0.303 nan 8.230 nan 0.000 0.435 207 Q N -0.230 119.603 119.800 0.056 0.000 2.170 207 Q HA -0.236 4.104 4.340 -0.000 0.000 0.203 207 Q C 2.258 178.327 176.000 0.114 0.000 0.976 207 Q CA 1.283 57.128 55.803 0.070 0.000 0.858 207 Q CB -0.126 28.648 28.738 0.060 0.000 0.907 207 Q HN 0.331 nan 8.270 nan 0.000 0.433 208 R N 0.402 120.991 120.500 0.148 0.000 2.075 208 R HA -0.103 4.237 4.340 -0.000 0.000 0.232 208 R C 2.043 178.421 176.300 0.129 0.000 1.126 208 R CA 0.960 57.160 56.100 0.166 0.000 0.963 208 R CB -0.382 30.060 30.300 0.237 0.000 0.858 208 R HN 0.035 nan 8.270 nan 0.000 0.435 209 V N 1.677 121.667 119.914 0.126 0.000 2.392 209 V HA -0.277 3.842 4.120 -0.000 0.000 0.249 209 V C 1.560 177.809 176.094 0.259 0.000 1.059 209 V CA 2.115 64.546 62.300 0.217 0.000 1.051 209 V CB -0.571 31.381 31.823 0.215 0.000 0.658 209 V HN 0.449 nan 8.190 nan 0.000 0.455 210 N N -0.043 118.755 118.700 0.163 0.000 2.207 210 N HA -0.096 4.644 4.740 -0.000 0.000 0.182 210 N C 1.473 177.063 175.510 0.133 0.000 1.020 210 N CA 1.270 54.400 53.050 0.133 0.000 0.858 210 N CB -0.430 38.110 38.487 0.088 0.000 0.991 210 N HN 0.440 nan 8.380 nan 0.000 0.427 211 D N 0.565 121.040 120.400 0.126 0.000 2.310 211 D HA 0.005 4.645 4.640 -0.000 0.000 0.212 211 D C 1.154 177.529 176.300 0.124 0.000 0.965 211 D CA 0.436 54.502 54.000 0.111 0.000 0.879 211 D CB -0.000 40.861 40.800 0.102 0.000 0.921 211 D HN 0.244 nan 8.370 nan 0.000 0.510 212 A N 0.210 123.130 122.820 0.167 0.000 2.308 212 A HA -0.011 4.309 4.320 -0.000 0.000 0.217 212 A C 0.778 178.540 177.584 0.297 0.000 1.216 212 A CA -0.197 51.950 52.037 0.182 0.000 0.864 212 A CB 0.229 19.276 19.000 0.078 0.000 0.902 212 A HN -0.106 nan 8.150 nan 0.000 0.499 213 D N 0.745 121.301 120.400 0.261 0.000 2.435 213 D HA 0.147 4.787 4.640 -0.000 0.000 0.230 213 D C 0.186 176.547 176.300 0.101 0.000 1.215 213 D CA 0.048 54.145 54.000 0.163 0.000 0.947 213 D CB 0.107 40.948 40.800 0.068 0.000 1.048 213 D HN 0.302 nan 8.370 nan 0.000 0.512 214 N N 1.110 119.873 118.700 0.105 0.000 2.663 214 N HA -0.016 4.724 4.740 -0.000 0.000 0.250 214 N C 0.685 176.226 175.510 0.052 0.000 1.043 214 N CA 0.265 53.358 53.050 0.071 0.000 0.929 214 N CB -0.089 38.443 38.487 0.075 0.000 1.665 214 N HN 0.458 nan 8.380 nan 0.000 0.484 215 T N -0.734 113.857 114.554 0.060 0.000 2.847 215 T HA 0.285 4.635 4.350 -0.000 0.000 0.279 215 T C 1.183 175.902 174.700 0.031 0.000 0.984 215 T CA -0.449 61.678 62.100 0.044 0.000 0.988 215 T CB 2.338 71.236 68.868 0.050 0.000 1.040 215 T HN -0.009 nan 8.240 nan 0.000 0.528 216 K N 0.257 120.670 120.400 0.021 0.000 2.032 216 K HA -0.207 4.113 4.320 -0.000 0.000 0.209 216 K C 2.220 178.826 176.600 0.010 0.000 1.048 216 K CA 1.912 58.205 56.287 0.009 0.000 0.927 216 K CB -0.249 32.257 32.500 0.009 0.000 0.712 216 K HN 0.861 nan 8.250 nan 0.000 0.441 217 E N 0.366 120.581 120.200 0.026 0.000 2.085 217 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 217 E C 1.435 178.059 176.600 0.041 0.000 0.994 217 E CA 1.798 58.219 56.400 0.036 0.000 0.801 217 E CB -0.011 29.719 29.700 0.049 0.000 0.743 217 E HN 0.314 nan 8.360 nan 0.000 0.453 218 D N 0.003 120.442 120.400 0.065 0.000 2.116 218 D HA -0.177 4.463 4.640 -0.000 0.000 0.193 218 D C 2.013 178.227 176.300 -0.144 0.000 0.998 218 D CA 1.325 55.379 54.000 0.090 0.000 0.836 218 D CB -0.611 40.289 40.800 0.167 0.000 0.951 218 D HN 0.068 nan 8.370 nan 0.000 0.449 219 S N -0.443 115.194 115.700 -0.105 0.000 2.382 219 S HA -0.103 4.367 4.470 -0.000 0.000 0.228 219 S C 1.935 176.432 174.600 -0.172 0.000 1.027 219 S CA 0.783 58.886 58.200 -0.162 0.000 0.991 219 S CB -0.182 62.966 63.200 -0.086 0.000 0.823 219 S HN 0.199 nan 8.310 nan 0.000 0.469 220 M N 0.357 119.906 119.600 -0.086 0.000 2.435 220 M HA -0.068 4.412 4.480 -0.000 0.000 0.262 220 M C 1.963 178.273 176.300 0.017 0.000 1.065 220 M CA 1.274 56.561 55.300 -0.022 0.000 1.076 220 M CB -0.498 32.116 32.600 0.024 0.000 1.403 220 M HN 0.514 nan 8.290 nan 0.000 0.454 221 G N -0.836 107.892 108.800 -0.119 0.000 2.641 221 G HA2 0.173 4.132 3.960 -0.000 0.000 0.207 221 G HA3 0.173 4.132 3.960 -0.000 0.000 0.207 221 G C 1.551 176.246 174.900 -0.341 0.000 1.137 221 G CA 0.518 45.551 45.100 -0.112 0.000 0.824 221 G HN 0.462 nan 8.290 nan 0.000 0.547 222 A N 1.555 123.894 122.820 -0.801 0.000 1.972 222 A HA -0.064 4.256 4.320 -0.000 0.000 0.219 222 A C 2.017 179.437 177.584 -0.273 0.000 1.169 222 A CA 1.670 53.309 52.037 -0.663 0.000 0.635 222 A CB -0.417 18.195 19.000 -0.647 0.000 0.810 222 A HN 0.301 nan 8.150 nan 0.000 0.446 223 N N -0.345 118.181 118.700 -0.289 0.000 2.573 223 N HA -0.077 4.663 4.740 -0.000 0.000 0.187 223 N C 0.183 175.423 175.510 -0.449 0.000 1.107 223 N CA 0.882 53.732 53.050 -0.333 0.000 0.918 223 N CB -0.414 37.834 38.487 -0.399 0.000 0.966 223 N HN 0.749 nan 8.380 nan 0.000 0.448 224 H N -1.084 117.952 119.070 -0.057 0.000 2.475 224 H HA 0.412 4.968 4.556 -0.000 0.000 0.276 224 H C -0.342 174.994 175.328 0.014 0.000 1.126 224 H CA -0.154 55.883 56.048 -0.017 0.000 1.023 224 H CB 0.629 30.381 29.762 -0.017 0.000 1.669 224 H HN -0.001 nan 8.280 nan 0.000 0.573 225 I N 1.373 121.993 120.570 0.083 0.000 2.498 225 I HA 0.085 4.254 4.170 -0.000 0.000 0.290 225 I C -0.848 175.333 176.117 0.107 0.000 1.032 225 I CA -1.300 60.070 61.300 0.117 0.000 1.073 225 I CB 2.546 40.639 38.000 0.155 0.000 1.251 225 I HN 0.016 nan 8.210 nan 0.000 0.426 226 L N 7.697 128.997 121.223 0.128 0.000 2.600 226 L HA 0.167 4.507 4.340 -0.000 0.000 0.278 226 L C 0.183 177.201 176.870 0.246 0.000 1.139 226 L CA 0.485 55.420 54.840 0.158 0.000 0.933 226 L CB -0.574 41.563 42.059 0.130 0.000 1.266 226 L HN 0.441 nan 8.230 nan 0.000 0.471 227 K N 3.738 124.248 120.400 0.184 0.000 2.168 227 K HA 0.254 4.574 4.320 -0.000 0.000 0.258 227 K C -0.579 176.079 176.600 0.096 0.000 1.010 227 K CA -0.732 55.642 56.287 0.146 0.000 0.929 227 K CB 0.887 33.433 32.500 0.075 0.000 0.998 227 K HN 0.497 nan 8.250 nan 0.000 0.479 228 L N 3.510 124.688 121.223 -0.075 0.000 2.290 228 L HA 0.111 4.451 4.340 -0.000 0.000 0.284 228 L C 0.283 177.035 176.870 -0.197 0.000 1.078 228 L CA 0.419 55.010 54.840 -0.415 0.000 0.815 228 L CB 0.442 42.289 42.059 -0.353 0.000 1.162 228 L HN 0.649 nan 8.230 nan 0.000 0.435 229 L N 2.975 124.077 121.223 -0.202 0.000 2.416 229 L HA 0.370 4.710 4.340 -0.000 0.000 0.216 229 L C -0.053 176.826 176.870 0.015 0.000 1.098 229 L CA 0.178 54.992 54.840 -0.043 0.000 0.840 229 L CB -0.070 41.991 42.059 0.002 0.000 0.981 229 L HN 0.679 nan 8.230 nan 0.000 0.462 230 D N -1.399 118.997 120.400 -0.007 0.000 2.742 230 D HA 0.244 4.884 4.640 -0.000 0.000 0.262 230 D C -1.555 174.883 176.300 0.230 0.000 1.240 230 D CA -0.418 53.672 54.000 0.151 0.000 0.752 230 D CB 1.248 42.175 40.800 0.211 0.000 1.290 230 D HN 0.072 nan 8.370 nan 0.000 0.420 231 H N -0.423 118.755 119.070 0.180 0.000 3.079 231 H HA 0.683 5.238 4.556 -0.000 0.000 0.356 231 H C -1.446 174.097 175.328 0.358 0.000 1.221 231 H CA -0.761 55.388 56.048 0.169 0.000 1.185 231 H CB 0.536 30.314 29.762 0.027 0.000 1.882 231 H HN 0.457 nan 8.280 nan 0.000 0.543 232 F N -0.107 119.820 119.950 -0.039 0.000 2.858 232 F HA 0.475 5.002 4.527 -0.000 0.000 0.319 232 F C -1.742 174.087 175.800 0.049 0.000 1.166 232 F CA -1.201 56.760 58.000 -0.065 0.000 0.899 232 F CB 1.042 40.047 39.000 0.008 0.000 1.332 232 F HN 0.393 nan 8.300 nan 0.000 0.461 233 N N 0.567 119.365 118.700 0.163 0.000 2.473 233 N HA 0.199 4.939 4.740 -0.000 0.000 0.291 233 N C -1.703 173.928 175.510 0.202 0.000 1.083 233 N CA -0.344 52.752 53.050 0.076 0.000 0.951 233 N CB 1.100 39.623 38.487 0.060 0.000 1.164 233 N HN 0.761 nan 8.380 nan 0.000 0.480 234 H N 1.775 120.830 119.070 -0.025 0.000 2.708 234 H HA 0.133 4.689 4.556 -0.000 0.000 0.320 234 H C -0.456 174.819 175.328 -0.089 0.000 0.991 234 H CA -0.649 55.373 56.048 -0.043 0.000 1.243 234 H CB 0.937 30.619 29.762 -0.133 0.000 1.446 234 H HN 0.508 nan 8.280 nan 0.000 0.502 235 K N 3.607 123.764 120.400 -0.405 0.000 2.326 235 K HA 0.464 4.784 4.320 -0.000 0.000 0.275 235 K C -0.132 176.172 176.600 -0.493 0.000 1.018 235 K CA -0.504 55.584 56.287 -0.331 0.000 0.962 235 K CB 1.384 33.764 32.500 -0.200 0.000 0.953 235 K HN 0.513 nan 8.250 nan 0.000 0.475 236 G N 1.510 110.204 108.800 -0.176 0.000 2.798 236 G HA2 0.386 4.346 3.960 -0.000 0.000 0.286 236 G HA3 0.386 4.346 3.960 -0.000 0.000 0.286 236 G C -1.913 173.048 174.900 0.102 0.000 1.389 236 G CA -1.368 43.746 45.100 0.025 0.000 0.894 236 G HN 0.473 nan 8.290 nan 0.000 0.488 237 P HA -0.172 nan 4.420 nan 0.000 0.215 237 P C 1.144 178.499 177.300 0.093 0.000 1.157 237 P CA 1.680 64.841 63.100 0.101 0.000 0.868 237 P CB -0.007 31.752 31.700 0.100 0.000 0.788 238 N N -0.577 118.211 118.700 0.148 0.000 2.250 238 N HA 0.087 4.827 4.740 -0.000 0.000 0.181 238 N C 1.238 176.785 175.510 0.061 0.000 1.017 238 N CA 0.785 53.905 53.050 0.118 0.000 0.866 238 N CB -0.064 38.523 38.487 0.166 0.000 0.985 238 N HN 0.219 nan 8.380 nan 0.000 0.429 239 G N 0.043 108.867 108.800 0.041 0.000 2.428 239 G HA2 0.338 4.298 3.960 -0.000 0.000 0.305 239 G HA3 0.338 4.298 3.960 -0.000 0.000 0.305 239 G C -1.907 172.851 174.900 -0.236 0.000 1.260 239 G CA -0.599 44.432 45.100 -0.114 0.000 0.853 239 G HN -0.025 nan 8.290 nan 0.000 0.480 240 V N 1.463 121.188 119.914 -0.315 0.000 2.532 240 V HA 0.579 4.699 4.120 -0.000 0.000 0.295 240 V C -0.650 175.174 176.094 -0.451 0.000 1.041 240 V CA -0.594 61.544 62.300 -0.272 0.000 0.926 240 V CB 1.379 33.120 31.823 -0.137 0.000 0.992 240 V HN 0.660 nan 8.190 nan 0.000 0.457 241 H N 2.492 121.542 119.070 -0.033 0.000 2.589 241 H HA 0.431 4.987 4.556 -0.000 0.000 0.351 241 H C -0.765 174.545 175.328 -0.031 0.000 1.074 241 H CA -0.571 55.474 56.048 -0.004 0.000 1.203 241 H CB 2.187 31.950 29.762 0.002 0.000 1.558 241 H HN 0.383 nan 8.280 nan 0.000 0.522 242 V N 3.805 123.773 119.914 0.091 0.000 2.614 242 V HA 0.108 4.228 4.120 -0.000 0.000 0.291 242 V C 0.356 176.422 176.094 -0.047 0.000 1.049 242 V CA -0.242 62.068 62.300 0.016 0.000 1.038 242 V CB 1.255 33.114 31.823 0.060 0.000 0.980 242 V HN 0.423 nan 8.190 nan 0.000 0.481 243 V N 6.143 125.902 119.914 -0.258 0.000 2.656 243 V HA 0.544 4.663 4.120 -0.000 0.000 0.307 243 V C -0.243 175.700 176.094 -0.252 0.000 1.051 243 V CA -0.592 61.489 62.300 -0.364 0.000 0.893 243 V CB 1.958 33.289 31.823 -0.820 0.000 0.999 243 V HN 0.826 nan 8.190 nan 0.000 0.426 244 M N 4.004 123.567 119.600 -0.061 0.000 2.393 244 M HA 0.653 5.133 4.480 -0.000 0.000 0.316 244 M C -1.182 175.103 176.300 -0.025 0.000 1.087 244 M CA -0.777 54.516 55.300 -0.012 0.000 0.937 244 M CB 2.318 34.992 32.600 0.122 0.000 1.668 244 M HN 0.381 nan 8.290 nan 0.000 0.438 245 V N 3.396 123.184 119.914 -0.210 0.000 2.459 245 V HA 0.636 4.756 4.120 -0.000 0.000 0.295 245 V C -0.912 174.990 176.094 -0.320 0.000 1.029 245 V CA -0.487 61.711 62.300 -0.170 0.000 0.874 245 V CB 1.362 33.046 31.823 -0.233 0.000 0.985 245 V HN 0.636 nan 8.190 nan 0.000 0.438 246 F N 1.083 121.017 119.950 -0.027 0.000 2.650 246 F HA 0.558 5.085 4.527 -0.000 0.000 0.320 246 F C 0.431 176.234 175.800 0.004 0.000 1.091 246 F CA -1.184 56.819 58.000 0.004 0.000 0.962 246 F CB 1.326 40.332 39.000 0.010 0.000 1.363 246 F HN 0.641 nan 8.300 nan 0.000 0.482 247 E N 0.160 120.493 120.200 0.221 0.000 2.376 247 E HA 0.556 4.906 4.350 -0.000 0.000 0.254 247 E C -1.268 175.400 176.600 0.114 0.000 1.213 247 E CA -0.701 55.779 56.400 0.134 0.000 0.945 247 E CB 1.035 30.794 29.700 0.098 0.000 1.057 247 E HN 0.287 nan 8.360 nan 0.000 0.479 248 V N 1.660 121.623 119.914 0.082 0.000 2.427 248 V HA 0.366 4.486 4.120 -0.000 0.000 0.286 248 V C 0.143 176.255 176.094 0.031 0.000 1.034 248 V CA -0.596 61.735 62.300 0.053 0.000 0.893 248 V CB 0.615 32.472 31.823 0.056 0.000 0.982 248 V HN 0.531 nan 8.190 nan 0.000 0.452 249 L N 2.318 123.548 121.223 0.012 0.000 2.283 249 L HA 0.745 5.085 4.340 -0.000 0.000 0.259 249 L C 1.173 178.036 176.870 -0.012 0.000 1.027 249 L CA -0.695 54.147 54.840 0.003 0.000 0.828 249 L CB 1.882 43.945 42.059 0.007 0.000 1.380 249 L HN 0.766 nan 8.230 nan 0.000 0.425 250 G N -0.073 108.717 108.800 -0.017 0.000 2.413 250 G HA2 0.063 4.023 3.960 -0.000 0.000 0.300 250 G HA3 0.063 4.023 3.960 -0.000 0.000 0.300 250 G C -0.037 174.843 174.900 -0.032 0.000 1.370 250 G CA -0.383 44.700 45.100 -0.027 0.000 1.110 250 G HN 0.567 nan 8.290 nan 0.000 0.596 251 E N 0.108 120.286 120.200 -0.038 0.000 2.391 251 E HA 0.096 4.445 4.350 -0.000 0.000 0.255 251 E C 0.448 177.025 176.600 -0.039 0.000 1.187 251 E CA -0.315 56.062 56.400 -0.039 0.000 0.941 251 E CB 0.348 30.023 29.700 -0.040 0.000 1.010 251 E HN 0.588 nan 8.360 nan 0.000 0.458 252 N N -0.582 118.095 118.700 -0.038 0.000 2.413 252 N HA 0.010 4.750 4.740 -0.000 0.000 0.266 252 N C 0.627 176.113 175.510 -0.040 0.000 1.238 252 N CA -0.512 52.514 53.050 -0.039 0.000 0.972 252 N CB 0.315 38.778 38.487 -0.039 0.000 1.210 252 N HN 0.173 nan 8.380 nan 0.000 0.547 253 L N -0.303 120.894 121.223 -0.043 0.000 2.349 253 L HA 0.028 4.367 4.340 -0.000 0.000 0.220 253 L C 1.838 178.679 176.870 -0.048 0.000 1.130 253 L CA 1.016 55.828 54.840 -0.047 0.000 0.791 253 L CB -1.130 40.901 42.059 -0.046 0.000 0.918 253 L HN 0.618 nan 8.230 nan 0.000 0.444 254 L N -1.409 119.792 121.223 -0.037 0.000 2.093 254 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 254 L C 2.605 179.451 176.870 -0.039 0.000 1.085 254 L CA 1.063 55.882 54.840 -0.034 0.000 0.755 254 L CB -0.634 41.423 42.059 -0.003 0.000 0.904 254 L HN 0.302 nan 8.230 nan 0.000 0.435 255 A N -0.097 122.703 122.820 -0.033 0.000 1.902 255 A HA -0.212 4.107 4.320 -0.000 0.000 0.217 255 A C 2.290 179.855 177.584 -0.032 0.000 1.181 255 A CA 1.419 53.437 52.037 -0.032 0.000 0.623 255 A CB -0.661 18.318 19.000 -0.036 0.000 0.818 255 A HN 0.389 nan 8.150 nan 0.000 0.443 256 L N -0.365 120.838 121.223 -0.033 0.000 2.056 256 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 256 L C 2.423 179.317 176.870 0.041 0.000 1.078 256 L CA 1.494 56.336 54.840 0.003 0.000 0.749 256 L CB -0.303 41.731 42.059 -0.041 0.000 0.901 256 L HN 0.438 nan 8.230 nan 0.000 0.433 257 I N -0.038 120.497 120.570 -0.058 0.000 2.163 257 I HA -0.361 3.809 4.170 -0.000 0.000 0.243 257 I C 2.508 178.512 176.117 -0.188 0.000 1.085 257 I CA 1.532 62.736 61.300 -0.161 0.000 1.347 257 I CB -0.365 37.460 38.000 -0.292 0.000 1.044 257 I HN 0.245 nan 8.210 nan 0.000 0.408 258 K N 0.869 121.189 120.400 -0.133 0.000 2.097 258 K HA -0.216 4.104 4.320 -0.000 0.000 0.206 258 K C 2.129 178.720 176.600 -0.016 0.000 1.049 258 K CA 1.157 57.430 56.287 -0.024 0.000 0.933 258 K CB -0.235 32.284 32.500 0.031 0.000 0.717 258 K HN 0.209 nan 8.250 nan 0.000 0.442 259 K N 0.444 120.823 120.400 -0.035 0.000 2.218 259 K HA -0.180 4.140 4.320 -0.000 0.000 0.205 259 K C 0.390 176.810 176.600 -0.300 0.000 1.046 259 K CA 1.413 57.618 56.287 -0.136 0.000 0.933 259 K CB 0.032 32.468 32.500 -0.108 0.000 0.728 259 K HN 0.161 nan 8.250 nan 0.000 0.454 260 Y N 1.357 121.624 120.300 -0.056 0.000 2.774 260 Y HA 0.190 4.740 4.550 -0.000 0.000 0.305 260 Y C -0.608 175.285 175.900 -0.011 0.000 1.067 260 Y CA -0.499 57.581 58.100 -0.033 0.000 1.304 260 Y CB 0.235 38.671 38.460 -0.040 0.000 1.209 260 Y HN 0.100 nan 8.280 nan 0.000 0.543 261 E N 0.011 120.257 120.200 0.076 0.000 2.113 261 E HA -0.341 4.008 4.350 -0.000 0.000 0.203 261 E C -0.539 176.213 176.600 0.253 0.000 1.346 261 E CA 0.996 57.490 56.400 0.157 0.000 0.708 261 E CB -1.438 28.310 29.700 0.079 0.000 1.085 261 E HN 0.711 nan 8.360 nan 0.000 0.338 262 H N -2.699 116.391 119.070 0.034 0.000 2.822 262 H HA -0.223 4.333 4.556 -0.000 0.000 0.295 262 H C 0.991 176.336 175.328 0.028 0.000 1.151 262 H CA 1.544 57.599 56.048 0.011 0.000 1.151 262 H CB -1.091 28.662 29.762 -0.015 0.000 1.343 262 H HN 0.382 nan 8.280 nan 0.000 0.382 263 R N 0.225 120.804 120.500 0.131 0.000 2.362 263 R HA 0.350 4.690 4.340 -0.000 0.000 0.227 263 R C 0.765 177.099 176.300 0.057 0.000 0.905 263 R CA 0.499 56.661 56.100 0.102 0.000 1.067 263 R CB 1.053 31.416 30.300 0.105 0.000 1.078 263 R HN 0.421 nan 8.270 nan 0.000 0.516 264 G N 1.507 110.320 108.800 0.022 0.000 2.906 264 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.686 264 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.686 264 G C -0.700 174.129 174.900 -0.118 0.000 1.170 264 G CA -1.055 44.008 45.100 -0.062 0.000 0.775 264 G HN 0.051 nan 8.290 nan 0.000 0.630 265 I N 3.042 123.480 120.570 -0.220 0.000 2.396 265 I HA 0.283 4.452 4.170 -0.000 0.000 0.292 265 I C -1.689 174.238 176.117 -0.317 0.000 0.999 265 I CA -2.135 58.893 61.300 -0.453 0.000 1.310 265 I CB 1.750 39.566 38.000 -0.306 0.000 1.404 265 I HN 0.218 nan 8.210 nan 0.000 0.496 266 P HA 0.003 nan 4.420 nan 0.000 0.262 266 P C 0.841 178.039 177.300 -0.171 0.000 1.182 266 P CA 0.121 63.095 63.100 -0.209 0.000 0.761 266 P CB 0.467 32.049 31.700 -0.196 0.000 0.795 267 L N 3.743 124.886 121.223 -0.134 0.000 2.127 267 L HA -0.196 4.144 4.340 -0.000 0.000 0.211 267 L C 2.143 178.848 176.870 -0.275 0.000 1.089 267 L CA 1.489 56.242 54.840 -0.146 0.000 0.757 267 L CB -0.842 41.167 42.059 -0.083 0.000 0.899 267 L HN 0.504 nan 8.230 nan 0.000 0.434 268 I N -3.770 116.591 120.570 -0.349 0.000 2.423 268 I HA -0.314 3.855 4.170 -0.000 0.000 0.254 268 I C 2.132 178.019 176.117 -0.383 0.000 1.151 268 I CA 1.676 62.726 61.300 -0.418 0.000 1.421 268 I CB -0.631 37.064 38.000 -0.510 0.000 1.079 268 I HN 0.133 nan 8.210 nan 0.000 0.431 269 Y N 0.744 120.944 120.300 -0.167 0.000 2.343 269 Y HA 0.053 4.603 4.550 -0.000 0.000 0.294 269 Y C 2.694 178.506 175.900 -0.146 0.000 1.122 269 Y CA 0.472 58.485 58.100 -0.145 0.000 1.173 269 Y CB -0.106 38.265 38.460 -0.149 0.000 1.077 269 Y HN -0.095 nan 8.280 nan 0.000 0.542 270 V N 0.829 120.739 119.914 -0.006 0.000 2.295 270 V HA -0.327 3.793 4.120 -0.000 0.000 0.246 270 V C 2.040 178.081 176.094 -0.088 0.000 1.049 270 V CA 1.918 64.207 62.300 -0.020 0.000 1.024 270 V CB -0.550 31.288 31.823 0.024 0.000 0.648 270 V HN 0.365 nan 8.190 nan 0.000 0.447 271 K N -0.389 119.849 120.400 -0.270 0.000 2.063 271 K HA -0.255 4.065 4.320 -0.000 0.000 0.208 271 K C 2.306 178.773 176.600 -0.222 0.000 1.048 271 K CA 1.815 57.856 56.287 -0.410 0.000 0.928 271 K CB -0.252 31.874 32.500 -0.623 0.000 0.713 271 K HN 0.541 nan 8.250 nan 0.000 0.442 272 Q N 0.625 120.333 119.800 -0.154 0.000 2.020 272 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 272 Q C 2.237 178.190 176.000 -0.077 0.000 0.982 272 Q CA 1.390 57.135 55.803 -0.095 0.000 0.838 272 Q CB -0.171 28.547 28.738 -0.034 0.000 0.899 272 Q HN 0.318 nan 8.270 nan 0.000 0.423 273 I N 0.394 120.939 120.570 -0.042 0.000 2.194 273 I HA -0.333 3.836 4.170 -0.000 0.000 0.246 273 I C 2.311 178.409 176.117 -0.032 0.000 1.093 273 I CA 1.075 62.356 61.300 -0.033 0.000 1.355 273 I CB -0.250 37.745 38.000 -0.008 0.000 1.046 273 I HN 0.130 nan 8.210 nan 0.000 0.413 274 S N 0.268 115.970 115.700 0.004 0.000 2.345 274 S HA -0.224 4.246 4.470 -0.000 0.000 0.220 274 S C 2.000 176.627 174.600 0.046 0.000 1.031 274 S CA 1.352 59.601 58.200 0.082 0.000 0.996 274 S CB -0.254 63.071 63.200 0.209 0.000 0.882 274 S HN 0.322 nan 8.310 nan 0.000 0.445 275 K N 0.963 121.349 120.400 -0.023 0.000 2.103 275 K HA -0.128 4.192 4.320 -0.000 0.000 0.207 275 K C 2.332 178.859 176.600 -0.121 0.000 1.048 275 K CA 1.282 57.542 56.287 -0.045 0.000 0.930 275 K CB -0.075 32.373 32.500 -0.087 0.000 0.716 275 K HN 0.370 nan 8.250 nan 0.000 0.444 276 Q N 0.256 119.913 119.800 -0.239 0.000 2.083 276 Q HA -0.092 4.248 4.340 -0.000 0.000 0.198 276 Q C 2.159 177.949 176.000 -0.350 0.000 0.969 276 Q CA 0.957 56.420 55.803 -0.567 0.000 0.838 276 Q CB -0.033 28.229 28.738 -0.795 0.000 0.900 276 Q HN 0.338 nan 8.270 nan 0.000 0.436 277 L N 0.743 121.870 121.223 -0.161 0.000 1.989 277 L HA -0.234 4.105 4.340 -0.000 0.000 0.211 277 L C 2.187 179.040 176.870 -0.028 0.000 1.071 277 L CA 1.427 56.227 54.840 -0.066 0.000 0.749 277 L CB -0.311 41.734 42.059 -0.024 0.000 0.890 277 L HN 0.332 nan 8.230 nan 0.000 0.431 278 L N -0.556 120.670 121.223 0.004 0.000 2.042 278 L HA -0.304 4.036 4.340 -0.000 0.000 0.210 278 L C 2.608 179.496 176.870 0.030 0.000 1.076 278 L CA 1.249 56.113 54.840 0.040 0.000 0.749 278 L CB -0.576 41.536 42.059 0.090 0.000 0.893 278 L HN 0.327 nan 8.230 nan 0.000 0.432 279 L N -0.375 120.849 121.223 0.002 0.000 2.042 279 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 279 L C 2.671 179.589 176.870 0.080 0.000 1.076 279 L CA 1.472 56.333 54.840 0.034 0.000 0.749 279 L CB -1.040 41.025 42.059 0.009 0.000 0.893 279 L HN 0.337 nan 8.230 nan 0.000 0.432 280 G N -0.183 108.653 108.800 0.060 0.000 2.421 280 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.216 280 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.216 280 G C 1.606 176.566 174.900 0.101 0.000 1.171 280 G CA 0.548 45.719 45.100 0.119 0.000 0.775 280 G HN 0.224 nan 8.290 nan 0.000 0.543 281 L N 0.395 121.617 121.223 -0.001 0.000 2.046 281 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 281 L C 2.565 179.319 176.870 -0.193 0.000 1.077 281 L CA 1.609 56.346 54.840 -0.173 0.000 0.747 281 L CB -0.433 41.514 42.059 -0.186 0.000 0.896 281 L HN 0.272 nan 8.230 nan 0.000 0.432 282 D N -0.845 119.555 120.400 0.000 0.000 2.149 282 D HA -0.301 4.339 4.640 -0.000 0.000 0.198 282 D C 2.074 178.451 176.300 0.129 0.000 0.990 282 D CA 1.255 55.304 54.000 0.083 0.000 0.839 282 D CB -0.069 40.793 40.800 0.103 0.000 0.948 282 D HN 0.320 nan 8.370 nan 0.000 0.460 283 Y N 0.406 120.718 120.300 0.020 0.000 2.163 283 Y HA -0.100 4.450 4.550 -0.000 0.000 0.288 283 Y C 2.187 178.118 175.900 0.053 0.000 1.136 283 Y CA 1.566 59.692 58.100 0.043 0.000 1.147 283 Y CB -0.333 38.156 38.460 0.048 0.000 0.987 283 Y HN -0.002 nan 8.280 nan 0.000 0.509 284 M N -0.955 118.664 119.600 0.030 0.000 2.067 284 M HA -0.258 4.222 4.480 -0.000 0.000 0.260 284 M C 2.126 178.478 176.300 0.088 0.000 1.069 284 M CA 1.792 57.079 55.300 -0.022 0.000 1.117 284 M CB -0.519 32.100 32.600 0.031 0.000 1.334 284 M HN 0.332 nan 8.290 nan 0.000 0.407 285 H N -0.300 118.822 119.070 0.086 0.000 2.276 285 H HA -0.013 4.543 4.556 -0.000 0.000 0.301 285 H C 2.203 177.560 175.328 0.049 0.000 1.073 285 H CA 1.458 57.581 56.048 0.126 0.000 1.311 285 H CB -0.530 29.400 29.762 0.280 0.000 1.379 285 H HN 0.296 nan 8.280 nan 0.000 0.494 286 R N 0.163 120.762 120.500 0.165 0.000 2.060 286 R HA -0.023 4.316 4.340 -0.000 0.000 0.225 286 R C 2.487 178.761 176.300 -0.044 0.000 1.155 286 R CA 0.991 57.118 56.100 0.045 0.000 0.930 286 R CB 0.025 30.356 30.300 0.052 0.000 0.829 286 R HN 0.056 nan 8.270 nan 0.000 0.433 287 R N -0.311 120.136 120.500 -0.089 0.000 2.148 287 R HA -0.013 4.327 4.340 -0.000 0.000 0.223 287 R C 1.948 178.115 176.300 -0.221 0.000 1.088 287 R CA 1.043 57.046 56.100 -0.161 0.000 0.985 287 R CB -0.456 29.725 30.300 -0.198 0.000 0.880 287 R HN 0.318 nan 8.270 nan 0.000 0.451 288 C N -2.405 116.743 119.300 -0.252 0.000 2.689 288 C HA 0.417 4.877 4.460 -0.000 0.000 0.336 288 C C 1.365 176.392 174.990 0.062 0.000 1.304 288 C CA 0.202 59.140 59.018 -0.133 0.000 1.860 288 C CB -0.205 27.403 27.740 -0.220 0.000 2.405 288 C HN 0.649 nan 8.230 nan 0.000 0.557 289 G N 1.452 110.280 108.800 0.048 0.000 2.198 289 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.257 289 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.257 289 G C -0.223 174.881 174.900 0.341 0.000 1.042 289 G CA 0.087 45.278 45.100 0.151 0.000 0.791 289 G HN 0.563 nan 8.290 nan 0.000 0.502 290 I N 0.344 121.010 120.570 0.160 0.000 2.441 290 I HA 0.541 4.710 4.170 -0.000 0.000 0.295 290 I C 0.485 176.698 176.117 0.159 0.000 0.994 290 I CA -1.153 60.162 61.300 0.025 0.000 1.144 290 I CB 1.673 39.595 38.000 -0.130 0.000 1.314 290 I HN -0.031 nan 8.210 nan 0.000 0.445 291 I N 4.752 125.375 120.570 0.088 0.000 2.404 291 I HA 0.210 4.379 4.170 -0.000 0.000 0.293 291 I C 1.047 177.237 176.117 0.121 0.000 0.992 291 I CA -0.631 60.769 61.300 0.166 0.000 1.149 291 I CB 1.792 39.857 38.000 0.109 0.000 1.315 291 I HN 0.686 nan 8.210 nan 0.000 0.446 292 H N 4.784 123.919 119.070 0.109 0.000 2.333 292 H HA -0.145 4.410 4.556 -0.000 0.000 0.302 292 H C 1.621 176.953 175.328 0.006 0.000 1.075 292 H CA 2.655 58.732 56.048 0.048 0.000 1.348 292 H CB 0.633 30.427 29.762 0.053 0.000 1.393 292 H HN 0.945 nan 8.280 nan 0.000 0.509 293 T N -1.966 112.694 114.554 0.176 0.000 7.013 293 T HA -0.257 4.092 4.350 -0.000 0.000 0.288 293 T C 0.264 175.008 174.700 0.074 0.000 2.146 293 T CA 1.892 63.995 62.100 0.004 0.000 3.498 293 T CB -1.991 66.795 68.868 -0.136 0.000 1.517 293 T HN 0.488 nan 8.240 nan 0.000 1.113 294 D N 0.118 120.735 120.400 0.362 0.000 3.007 294 D HA 0.363 5.003 4.640 -0.000 0.000 0.363 294 D C -0.024 176.338 176.300 0.103 0.000 1.474 294 D CA -0.631 53.508 54.000 0.231 0.000 0.767 294 D CB -0.066 40.846 40.800 0.186 0.000 1.227 294 D HN 0.564 nan 8.370 nan 0.000 0.471 295 I N 2.471 122.995 120.570 -0.077 0.000 2.668 295 I HA 0.113 4.283 4.170 -0.000 0.000 0.285 295 I C 0.695 176.611 176.117 -0.335 0.000 1.168 295 I CA 0.789 61.897 61.300 -0.321 0.000 1.424 295 I CB -0.273 37.609 38.000 -0.196 0.000 1.377 295 I HN 0.287 nan 8.210 nan 0.000 0.560 296 K N 6.904 127.057 120.400 -0.411 0.000 2.642 296 K HA 0.409 4.728 4.320 -0.000 0.000 0.290 296 K C -2.806 173.587 176.600 -0.344 0.000 1.006 296 K CA -1.158 54.719 56.287 -0.684 0.000 0.869 296 K CB 1.368 33.370 32.500 -0.830 0.000 1.499 296 K HN -0.021 nan 8.250 nan 0.000 0.403 297 P HA -0.237 nan 4.420 nan 0.000 0.216 297 P C 0.545 177.796 177.300 -0.081 0.000 1.154 297 P CA 1.649 64.690 63.100 -0.098 0.000 0.865 297 P CB 0.134 31.825 31.700 -0.016 0.000 0.789 298 E N -0.470 119.685 120.200 -0.075 0.000 2.204 298 E HA -0.116 4.234 4.350 -0.000 0.000 0.195 298 E C 1.277 177.844 176.600 -0.054 0.000 0.990 298 E CA 0.848 57.220 56.400 -0.047 0.000 0.821 298 E CB -0.709 28.976 29.700 -0.026 0.000 0.750 298 E HN 0.301 nan 8.360 nan 0.000 0.477 299 N N 0.061 118.717 118.700 -0.074 0.000 2.276 299 N HA 0.058 4.798 4.740 -0.000 0.000 0.212 299 N C -1.048 174.425 175.510 -0.061 0.000 1.127 299 N CA 0.148 53.170 53.050 -0.046 0.000 0.834 299 N CB 1.134 39.620 38.487 -0.003 0.000 1.014 299 N HN -0.078 nan 8.380 nan 0.000 0.491 300 V N 2.012 121.886 119.914 -0.066 0.000 2.443 300 V HA 0.401 4.521 4.120 -0.000 0.000 0.293 300 V C -0.001 176.073 176.094 -0.033 0.000 1.021 300 V CA -0.731 61.540 62.300 -0.049 0.000 0.848 300 V CB 1.995 33.782 31.823 -0.060 0.000 0.998 300 V HN -0.007 nan 8.190 nan 0.000 0.424 301 L N 6.008 127.221 121.223 -0.017 0.000 2.360 301 L HA 0.862 5.201 4.340 -0.000 0.000 0.271 301 L C -0.185 176.682 176.870 -0.006 0.000 1.057 301 L CA -0.571 54.260 54.840 -0.016 0.000 0.803 301 L CB 1.679 43.730 42.059 -0.013 0.000 1.207 301 L HN 0.803 nan 8.230 nan 0.000 0.445 302 M N 1.108 120.698 119.600 -0.016 0.000 2.603 302 M HA 0.677 5.157 4.480 -0.000 0.000 0.275 302 M C -1.727 174.559 176.300 -0.024 0.000 1.226 302 M CA -0.577 54.716 55.300 -0.013 0.000 0.870 302 M CB 2.723 35.308 32.600 -0.025 0.000 1.716 302 M HN 0.538 nan 8.290 nan 0.000 0.482 303 E N 2.063 122.252 120.200 -0.018 0.000 2.392 303 E HA 0.496 4.846 4.350 -0.000 0.000 0.279 303 E C -1.677 174.912 176.600 -0.019 0.000 0.964 303 E CA -0.697 55.688 56.400 -0.025 0.000 0.777 303 E CB 1.752 31.441 29.700 -0.018 0.000 1.249 303 E HN 0.916 nan 8.360 nan 0.000 0.449 304 I N 2.198 122.753 120.570 -0.025 0.000 2.618 304 I HA -0.033 4.137 4.170 -0.000 0.000 0.284 304 I C 1.233 177.351 176.117 0.003 0.000 1.146 304 I CA -0.017 61.276 61.300 -0.010 0.000 1.425 304 I CB 0.946 38.939 38.000 -0.013 0.000 1.383 304 I HN 0.387 nan 8.210 nan 0.000 0.562 305 V N 4.396 124.319 119.914 0.015 0.000 2.492 305 V HA 0.042 4.162 4.120 -0.000 0.000 0.241 305 V C 0.461 176.563 176.094 0.013 0.000 1.041 305 V CA 1.231 63.539 62.300 0.014 0.000 1.057 305 V CB -0.199 31.637 31.823 0.021 0.000 0.711 305 V HN 0.844 nan 8.190 nan 0.000 0.468 540 P HA 0.027 nan 4.420 nan 0.000 0.216 540 P C 0.907 178.212 177.300 0.010 0.000 1.153 540 P CA 1.176 64.284 63.100 0.013 0.000 0.848 540 P CB -0.011 31.693 31.700 0.006 0.000 0.787 541 E N -1.535 118.671 120.200 0.009 0.000 2.442 541 E HA 0.016 4.366 4.350 -0.000 0.000 0.195 541 E C 0.216 176.818 176.600 0.004 0.000 1.030 541 E CA 0.152 56.551 56.400 -0.002 0.000 0.869 541 E CB -0.589 29.108 29.700 -0.005 0.000 0.857 541 E HN 0.184 nan 8.360 nan 0.000 0.505 542 N N 0.219 118.945 118.700 0.043 0.000 2.818 542 N HA -0.179 4.561 4.740 -0.000 0.000 0.250 542 N C -0.575 175.009 175.510 0.124 0.000 1.108 542 N CA 0.459 53.574 53.050 0.108 0.000 0.745 542 N CB -1.696 36.801 38.487 0.017 0.000 1.104 542 N HN 0.208 nan 8.380 nan 0.000 0.557 543 L N 1.386 122.653 121.223 0.073 0.000 2.326 543 L HA 0.534 4.874 4.340 -0.000 0.000 0.278 543 L C 1.218 178.132 176.870 0.074 0.000 1.092 543 L CA -0.364 54.512 54.840 0.060 0.000 0.810 543 L CB 0.773 42.849 42.059 0.028 0.000 1.153 543 L HN 0.122 nan 8.230 nan 0.000 0.439 544 I N 0.303 120.918 120.570 0.076 0.000 3.206 544 I HA 0.735 4.904 4.170 -0.000 0.000 0.313 544 I C -1.062 175.089 176.117 0.055 0.000 1.103 544 I CA -1.020 60.311 61.300 0.053 0.000 0.985 544 I CB 2.217 40.241 38.000 0.040 0.000 1.240 544 I HN 0.464 nan 8.210 nan 0.000 0.464 545 Q N 2.417 122.248 119.800 0.051 0.000 2.359 545 Q HA 0.717 5.057 4.340 -0.000 0.000 0.274 545 Q C -1.597 174.455 176.000 0.087 0.000 1.074 545 Q CA -0.532 55.328 55.803 0.095 0.000 0.810 545 Q CB 2.533 31.313 28.738 0.070 0.000 1.342 545 Q HN 0.728 nan 8.270 nan 0.000 0.427 546 I N -1.160 119.501 120.570 0.151 0.000 2.785 546 I HA 0.717 4.887 4.170 -0.000 0.000 0.302 546 I C -1.312 174.915 176.117 0.183 0.000 1.069 546 I CA -0.545 60.819 61.300 0.107 0.000 1.045 546 I CB 2.427 40.449 38.000 0.037 0.000 1.236 546 I HN 0.463 nan 8.210 nan 0.000 0.429 547 K N 4.843 125.303 120.400 0.100 0.000 2.482 547 K HA 0.599 4.919 4.320 -0.000 0.000 0.251 547 K C -1.278 175.362 176.600 0.066 0.000 0.936 547 K CA -0.660 55.688 56.287 0.102 0.000 0.791 547 K CB 2.569 35.110 32.500 0.069 0.000 1.213 547 K HN 0.601 nan 8.250 nan 0.000 0.428 548 I N 2.521 123.138 120.570 0.078 0.000 2.556 548 I HA 0.177 4.347 4.170 -0.000 0.000 0.284 548 I C 0.337 176.508 176.117 0.090 0.000 1.114 548 I CA 0.114 61.446 61.300 0.054 0.000 1.418 548 I CB 0.967 39.008 38.000 0.068 0.000 1.394 548 I HN 0.643 nan 8.210 nan 0.000 0.552 549 A N 4.239 127.108 122.820 0.081 0.000 2.435 549 A HA 0.596 4.916 4.320 -0.000 0.000 0.296 549 A C -0.423 177.234 177.584 0.121 0.000 1.147 549 A CA -0.478 51.599 52.037 0.066 0.000 0.775 549 A CB 1.162 20.151 19.000 -0.019 0.000 1.340 549 A HN 0.776 nan 8.150 nan 0.000 0.427 550 D N -0.662 119.741 120.400 0.004 0.000 3.620 550 D HA -0.125 4.515 4.640 -0.000 0.000 0.237 550 D C -0.508 175.790 176.300 -0.004 0.000 1.111 550 D CA 0.610 54.606 54.000 -0.006 0.000 1.070 550 D CB -1.201 39.601 40.800 0.004 0.000 0.891 550 D HN 0.450 nan 8.370 nan 0.000 0.412 551 L N 2.006 123.223 121.223 -0.009 0.000 2.805 551 L HA 0.293 4.632 4.340 -0.000 0.000 0.237 551 L C 2.252 179.097 176.870 -0.042 0.000 1.252 551 L CA 0.386 55.166 54.840 -0.100 0.000 1.064 551 L CB -0.119 41.933 42.059 -0.012 0.000 1.361 551 L HN 0.498 nan 8.230 nan 0.000 0.474 552 G N -0.133 108.659 108.800 -0.014 0.000 2.598 552 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.215 552 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.215 552 G C 1.017 175.802 174.900 -0.191 0.000 1.131 552 G CA 0.205 45.296 45.100 -0.015 0.000 0.785 552 G HN 0.375 nan 8.290 nan 0.000 0.539 553 N N 0.094 118.645 118.700 -0.248 0.000 2.197 553 N HA 0.294 5.033 4.740 -0.000 0.000 0.228 553 N C 0.513 175.957 175.510 -0.111 0.000 1.212 553 N CA -0.067 52.856 53.050 -0.212 0.000 0.883 553 N CB 1.112 39.442 38.487 -0.260 0.000 1.107 553 N HN 0.265 nan 8.380 nan 0.000 0.519 554 A N 0.515 123.263 122.820 -0.120 0.000 2.304 554 A HA 0.612 4.931 4.320 -0.000 0.000 0.271 554 A C 0.861 178.453 177.584 0.013 0.000 1.091 554 A CA -0.352 51.618 52.037 -0.110 0.000 0.812 554 A CB 0.408 19.298 19.000 -0.185 0.000 1.056 554 A HN 0.443 nan 8.150 nan 0.000 0.489 555 C N -1.790 117.454 119.300 -0.092 0.000 3.312 555 C HA 0.965 5.425 4.460 -0.000 0.000 0.368 555 C C -1.239 173.545 174.990 -0.343 0.000 2.465 555 C CA -1.276 57.613 59.018 -0.215 0.000 1.359 555 C CB -0.200 27.458 27.740 -0.136 0.000 2.896 555 C HN 0.853 nan 8.230 nan 0.000 0.470 556 W N -0.433 120.786 121.300 -0.134 0.000 2.719 556 W HA 0.583 5.243 4.660 -0.000 0.000 0.352 556 W C 1.153 177.669 176.519 -0.005 0.000 1.085 556 W CA -0.644 56.684 57.345 -0.028 0.000 1.187 556 W CB 0.596 29.982 29.460 -0.125 0.000 1.417 556 W HN 0.903 nan 8.180 nan 0.000 0.557 557 Y N -0.177 120.268 120.300 0.242 0.000 2.274 557 Y HA -0.207 4.343 4.550 -0.000 0.000 0.290 557 Y C 1.381 177.315 175.900 0.057 0.000 1.145 557 Y CA 1.823 59.999 58.100 0.126 0.000 1.203 557 Y CB -0.403 38.109 38.460 0.087 0.000 0.984 557 Y HN 0.326 nan 8.280 nan 0.000 0.533 558 D N -0.115 119.730 120.400 -0.925 0.000 2.368 558 D HA 0.105 4.745 4.640 -0.000 0.000 0.218 558 D C -0.356 175.689 176.300 -0.424 0.000 1.112 558 D CA -0.089 53.449 54.000 -0.771 0.000 0.834 558 D CB -0.029 40.160 40.800 -1.019 0.000 0.953 558 D HN 0.642 nan 8.370 nan 0.000 0.505 559 E N 0.332 120.404 120.200 -0.213 0.000 2.565 559 E HA 0.092 4.442 4.350 -0.000 0.000 0.343 559 E C -1.468 175.085 176.600 -0.079 0.000 0.968 559 E CA -0.595 55.702 56.400 -0.171 0.000 0.773 559 E CB 0.332 29.902 29.700 -0.217 0.000 1.513 559 E HN 0.014 nan 8.360 nan 0.000 0.384 560 H N 3.027 121.926 119.070 -0.284 0.000 2.620 560 H HA 0.157 4.712 4.556 -0.000 0.000 0.313 560 H C 0.111 175.393 175.328 -0.076 0.000 1.075 560 H CA -0.155 55.785 56.048 -0.181 0.000 1.397 560 H CB 0.471 30.079 29.762 -0.256 0.000 1.446 560 H HN 0.552 nan 8.280 nan 0.000 0.493 561 Y N 1.146 121.601 120.300 0.257 0.000 2.519 561 Y HA 0.023 4.572 4.550 -0.000 0.000 0.287 561 Y C 1.207 177.207 175.900 0.165 0.000 1.128 561 Y CA 0.706 58.908 58.100 0.171 0.000 1.282 561 Y CB 1.019 39.555 38.460 0.126 0.000 1.027 561 Y HN 0.523 nan 8.280 nan 0.000 0.551 562 T N -1.665 113.110 114.554 0.368 0.000 2.831 562 T HA 0.125 4.475 4.350 -0.000 0.000 0.333 562 T C -0.441 174.493 174.700 0.390 0.000 1.684 562 T CA -0.761 61.517 62.100 0.297 0.000 1.049 562 T CB 0.640 69.628 68.868 0.200 0.000 1.518 562 T HN -0.078 nan 8.240 nan 0.000 0.491 563 N N 0.990 119.894 118.700 0.341 0.000 2.373 563 N HA 0.131 4.871 4.740 -0.000 0.000 0.181 563 N C 0.173 175.759 175.510 0.127 0.000 1.082 563 N CA 0.191 53.482 53.050 0.402 0.000 0.885 563 N CB 0.375 39.106 38.487 0.407 0.000 0.977 563 N HN 0.462 nan 8.380 nan 0.000 0.462 564 S N 2.088 117.839 115.700 0.085 0.000 3.072 564 S HA 0.292 4.762 4.470 -0.000 0.000 0.306 564 S C 0.659 175.221 174.600 -0.063 0.000 1.207 564 S CA -0.439 57.763 58.200 0.004 0.000 1.008 564 S CB -0.447 62.769 63.200 0.027 0.000 1.390 564 S HN 0.256 nan 8.310 nan 0.000 0.523 565 I N -0.961 119.502 120.570 -0.178 0.000 3.294 565 I HA 0.608 4.778 4.170 -0.000 0.000 0.311 565 I C -0.996 175.010 176.117 -0.185 0.000 1.111 565 I CA -1.400 59.760 61.300 -0.233 0.000 0.976 565 I CB 1.152 38.864 38.000 -0.481 0.000 1.260 565 I HN 0.369 nan 8.210 nan 0.000 0.474 566 Q N 0.203 119.924 119.800 -0.132 0.000 3.244 566 Q HA -0.109 4.231 4.340 -0.000 0.000 0.024 566 Q C -0.883 175.144 176.000 0.045 0.000 1.715 566 Q CA 0.679 56.466 55.803 -0.027 0.000 0.237 566 Q CB -0.801 27.908 28.738 -0.048 0.000 0.588 566 Q HN 0.844 nan 8.270 nan 0.000 0.322 567 T N 1.306 115.944 114.554 0.139 0.000 2.869 567 T HA 0.209 4.559 4.350 -0.000 0.000 0.295 567 T C 1.180 176.006 174.700 0.209 0.000 0.987 567 T CA -0.066 62.143 62.100 0.181 0.000 1.109 567 T CB 1.276 70.290 68.868 0.244 0.000 0.932 567 T HN 0.605 nan 8.240 nan 0.000 0.518 568 R N 2.717 123.275 120.500 0.097 0.000 2.307 568 R HA -0.291 4.049 4.340 -0.000 0.000 0.224 568 R C 1.785 178.076 176.300 -0.014 0.000 1.106 568 R CA 2.652 58.767 56.100 0.025 0.000 0.840 568 R CB -0.601 29.659 30.300 -0.066 0.000 0.952 568 R HN 0.718 nan 8.270 nan 0.000 0.401 569 E N -1.397 118.653 120.200 -0.251 0.000 2.267 569 E HA -0.172 4.178 4.350 -0.000 0.000 0.197 569 E C 1.153 177.534 176.600 -0.364 0.000 0.998 569 E CA 1.545 57.633 56.400 -0.520 0.000 0.830 569 E CB -0.102 28.932 29.700 -1.110 0.000 0.751 569 E HN 0.632 nan 8.360 nan 0.000 0.491 570 Y N -0.536 119.872 120.300 0.179 0.000 2.607 570 Y HA 0.259 4.809 4.550 -0.000 0.000 0.266 570 Y C 0.533 176.625 175.900 0.320 0.000 1.178 570 Y CA -0.524 57.742 58.100 0.276 0.000 1.226 570 Y CB 0.155 38.725 38.460 0.182 0.000 1.144 570 Y HN -0.205 nan 8.280 nan 0.000 0.528 571 R N 1.974 122.679 120.500 0.341 0.000 2.298 571 R HA 0.280 4.620 4.340 -0.000 0.000 0.310 571 R C 0.369 176.586 176.300 -0.137 0.000 1.068 571 R CA -0.089 56.074 56.100 0.106 0.000 0.957 571 R CB 0.557 30.884 30.300 0.045 0.000 1.003 571 R HN 0.278 nan 8.270 nan 0.000 0.454 572 S N 4.788 120.175 115.700 -0.523 0.000 2.624 572 S HA 0.233 4.703 4.470 -0.000 0.000 0.263 572 S C -1.591 172.419 174.600 -0.984 0.000 1.287 572 S CA -1.160 56.221 58.200 -1.364 0.000 0.990 572 S CB 1.286 63.925 63.200 -0.935 0.000 0.950 572 S HN 0.565 nan 8.310 nan 0.000 0.561 573 P HA -0.103 nan 4.420 nan 0.000 0.216 573 P C 0.887 177.966 177.300 -0.368 0.000 1.153 573 P CA 1.292 63.993 63.100 -0.665 0.000 0.848 573 P CB -0.058 31.285 31.700 -0.594 0.000 0.787 574 E N 0.313 120.345 120.200 -0.280 0.000 2.049 574 E HA -0.152 4.197 4.350 -0.000 0.000 0.198 574 E C 2.211 178.788 176.600 -0.040 0.000 1.007 574 E CA 1.457 57.815 56.400 -0.070 0.000 0.809 574 E CB -1.508 28.221 29.700 0.049 0.000 0.749 574 E HN 0.053 nan 8.360 nan 0.000 0.450 575 V N 0.551 120.378 119.914 -0.146 0.000 2.343 575 V HA -0.222 3.898 4.120 -0.000 0.000 0.247 575 V C 2.181 178.218 176.094 -0.095 0.000 1.051 575 V CA 1.349 63.566 62.300 -0.140 0.000 1.036 575 V CB -0.443 31.199 31.823 -0.303 0.000 0.654 575 V HN 0.180 nan 8.190 nan 0.000 0.451 576 L N -0.956 120.135 121.223 -0.220 0.000 2.131 576 L HA -0.102 4.238 4.340 -0.000 0.000 0.210 576 L C 1.916 178.731 176.870 -0.091 0.000 1.092 576 L CA 1.732 56.421 54.840 -0.253 0.000 0.759 576 L CB -0.503 41.260 42.059 -0.493 0.000 0.903 576 L HN 0.249 nan 8.230 nan 0.000 0.435 577 L N -0.848 120.377 121.223 0.005 0.000 2.607 577 L HA 0.346 4.686 4.340 -0.000 0.000 0.228 577 L C 1.398 178.491 176.870 0.371 0.000 1.123 577 L CA 0.660 55.625 54.840 0.209 0.000 0.890 577 L CB -0.757 41.353 42.059 0.085 0.000 1.103 577 L HN 0.318 nan 8.230 nan 0.000 0.468 578 G N -0.041 108.993 108.800 0.389 0.000 2.246 578 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.273 578 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.273 578 G C 0.380 175.339 174.900 0.097 0.000 1.055 578 G CA 0.365 45.683 45.100 0.362 0.000 0.851 578 G HN 0.656 nan 8.290 nan 0.000 0.500 579 A N -0.366 122.523 122.820 0.114 0.000 2.288 579 A HA 0.987 5.307 4.320 -0.000 0.000 0.328 579 A C -1.847 175.831 177.584 0.158 0.000 1.123 579 A CA -1.574 50.490 52.037 0.046 0.000 0.861 579 A CB 1.104 20.091 19.000 -0.022 0.000 1.272 579 A HN 0.176 nan 8.150 nan 0.000 0.490 580 P HA 0.156 nan 4.420 nan 0.000 0.267 580 P C -0.673 176.801 177.300 0.291 0.000 1.201 580 P CA 0.303 63.484 63.100 0.134 0.000 0.775 580 P CB 0.267 32.042 31.700 0.126 0.000 0.854 581 W N -0.371 121.016 121.300 0.145 0.000 3.075 581 W HA 0.745 5.405 4.660 -0.000 0.000 0.334 581 W C -0.816 175.770 176.519 0.112 0.000 1.243 581 W CA -0.863 56.532 57.345 0.084 0.000 1.170 581 W CB 1.015 30.474 29.460 -0.001 0.000 1.452 581 W HN 0.638 nan 8.180 nan 0.000 0.572 582 G N -0.497 108.466 108.800 0.271 0.000 2.896 582 G HA2 0.298 4.257 3.960 -0.000 0.000 0.247 582 G HA3 0.298 4.257 3.960 -0.000 0.000 0.247 582 G C 0.043 174.883 174.900 -0.100 0.000 1.187 582 G CA 0.216 45.343 45.100 0.045 0.000 0.837 582 G HN 0.637 nan 8.290 nan 0.000 0.559 583 C N 0.705 119.767 119.300 -0.397 0.000 2.401 583 C HA 0.037 4.497 4.460 -0.000 0.000 0.276 583 C C 3.131 177.529 174.990 -0.986 0.000 1.233 583 C CA 1.497 60.034 59.018 -0.803 0.000 1.753 583 C CB -1.332 25.845 27.740 -0.938 0.000 2.029 583 C HN 0.886 nan 8.230 nan 0.000 0.478 584 G N 0.430 108.334 108.800 -1.493 0.000 2.516 584 G HA2 -0.085 3.874 3.960 -0.000 0.000 0.221 584 G HA3 -0.085 3.874 3.960 -0.000 0.000 0.221 584 G C 1.767 176.494 174.900 -0.289 0.000 1.107 584 G CA 1.118 45.568 45.100 -1.084 0.000 0.747 584 G HN 0.669 nan 8.290 nan 0.000 0.567 585 A N 1.214 123.916 122.820 -0.196 0.000 1.908 585 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 585 A C 2.117 179.737 177.584 0.060 0.000 1.181 585 A CA 2.058 54.065 52.037 -0.051 0.000 0.627 585 A CB -0.410 18.528 19.000 -0.104 0.000 0.818 585 A HN 0.292 nan 8.150 nan 0.000 0.445 586 D N 0.117 120.555 120.400 0.063 0.000 2.149 586 D HA -0.136 4.503 4.640 -0.000 0.000 0.198 586 D C 1.869 178.287 176.300 0.196 0.000 0.990 586 D CA 1.067 55.169 54.000 0.171 0.000 0.839 586 D CB -0.284 40.702 40.800 0.309 0.000 0.948 586 D HN 0.371 nan 8.370 nan 0.000 0.460 587 I N 0.325 121.020 120.570 0.208 0.000 2.286 587 I HA -0.216 3.953 4.170 -0.000 0.000 0.248 587 I C 2.365 178.603 176.117 0.203 0.000 1.115 587 I CA 0.688 62.119 61.300 0.218 0.000 1.392 587 I CB -1.194 36.985 38.000 0.298 0.000 1.065 587 I HN 0.286 nan 8.210 nan 0.000 0.418 588 W N 2.140 123.476 121.300 0.060 0.000 2.388 588 W HA -0.158 4.502 4.660 -0.000 0.000 0.294 588 W C 2.445 179.028 176.519 0.107 0.000 1.212 588 W CA 1.506 58.894 57.345 0.072 0.000 1.271 588 W CB -0.337 29.156 29.460 0.055 0.000 1.126 588 W HN 0.079 nan 8.180 nan 0.000 0.535 589 S N 0.571 116.510 115.700 0.398 0.000 2.356 589 S HA -0.185 4.285 4.470 -0.000 0.000 0.223 589 S C 1.747 176.471 174.600 0.207 0.000 1.032 589 S CA 2.295 60.708 58.200 0.356 0.000 1.005 589 S CB -0.790 62.569 63.200 0.265 0.000 0.867 589 S HN 0.246 nan 8.310 nan 0.000 0.449 590 T N 2.606 117.231 114.554 0.118 0.000 2.665 590 T HA -0.178 4.172 4.350 -0.000 0.000 0.268 590 T C 2.104 176.816 174.700 0.019 0.000 1.035 590 T CA 1.437 63.573 62.100 0.059 0.000 1.151 590 T CB -0.646 68.248 68.868 0.043 0.000 0.862 590 T HN 0.479 nan 8.240 nan 0.000 0.438 591 A N 0.709 123.488 122.820 -0.069 0.000 1.883 591 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 591 A C 2.751 180.257 177.584 -0.129 0.000 1.186 591 A CA 1.832 53.764 52.037 -0.175 0.000 0.624 591 A CB -1.399 17.404 19.000 -0.329 0.000 0.822 591 A HN 0.665 nan 8.150 nan 0.000 0.444 592 C N -1.280 117.941 119.300 -0.131 0.000 2.413 592 C HA -0.073 4.387 4.460 -0.000 0.000 0.276 592 C C 2.530 177.621 174.990 0.168 0.000 1.248 592 C CA 1.095 60.077 59.018 -0.060 0.000 1.742 592 C CB -1.486 26.258 27.740 0.007 0.000 2.017 592 C HN 0.687 nan 8.230 nan 0.000 0.481 593 L N 1.176 122.556 121.223 0.261 0.000 2.017 593 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 593 L C 2.232 179.191 176.870 0.149 0.000 1.073 593 L CA 1.861 56.862 54.840 0.267 0.000 0.745 593 L CB -0.828 41.323 42.059 0.155 0.000 0.894 593 L HN 0.325 nan 8.230 nan 0.000 0.432 594 I N -1.259 119.375 120.570 0.107 0.000 2.179 594 I HA -0.324 3.845 4.170 -0.000 0.000 0.242 594 I C 2.439 178.583 176.117 0.045 0.000 1.088 594 I CA 1.727 63.084 61.300 0.095 0.000 1.357 594 I CB -0.512 37.571 38.000 0.138 0.000 1.051 594 I HN 0.311 nan 8.210 nan 0.000 0.409 595 F N 1.904 121.787 119.950 -0.112 0.000 2.120 595 F HA -0.313 4.214 4.527 -0.000 0.000 0.300 595 F C 2.563 178.269 175.800 -0.157 0.000 1.095 595 F CA 2.251 60.138 58.000 -0.189 0.000 1.249 595 F CB -0.231 38.611 39.000 -0.263 0.000 0.995 595 F HN 0.075 nan 8.300 nan 0.000 0.480 596 E N 0.269 120.539 120.200 0.117 0.000 2.150 596 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 596 E C 2.221 178.761 176.600 -0.102 0.000 0.985 596 E CA 1.287 57.704 56.400 0.028 0.000 0.814 596 E CB -0.221 29.556 29.700 0.128 0.000 0.752 596 E HN 0.563 nan 8.360 nan 0.000 0.466 597 L N 0.409 121.592 121.223 -0.067 0.000 2.056 597 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 597 L C 2.469 179.261 176.870 -0.130 0.000 1.078 597 L CA 0.825 55.616 54.840 -0.081 0.000 0.749 597 L CB -0.320 41.726 42.059 -0.022 0.000 0.901 597 L HN 0.229 nan 8.230 nan 0.000 0.433 598 I N -0.230 120.238 120.570 -0.169 0.000 2.163 598 I HA -0.258 3.912 4.170 -0.000 0.000 0.240 598 I C 2.748 178.689 176.117 -0.293 0.000 1.081 598 I CA 2.017 63.205 61.300 -0.187 0.000 1.353 598 I CB -0.505 37.348 38.000 -0.246 0.000 1.054 598 I HN 0.393 nan 8.210 nan 0.000 0.407 599 T N -2.286 111.935 114.554 -0.554 0.000 2.937 599 T HA 0.195 4.545 4.350 -0.000 0.000 0.260 599 T C 1.679 176.223 174.700 -0.260 0.000 1.051 599 T CA 0.817 62.544 62.100 -0.622 0.000 1.141 599 T CB 0.286 68.412 68.868 -1.237 0.000 0.879 599 T HN 0.548 nan 8.240 nan 0.000 0.459 600 G N 1.009 109.686 108.800 -0.205 0.000 2.176 600 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.232 600 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.232 600 G C -0.422 174.462 174.900 -0.027 0.000 0.986 600 G CA 0.095 45.135 45.100 -0.100 0.000 0.643 600 G HN 0.620 nan 8.290 nan 0.000 0.522 601 D N -0.465 119.927 120.400 -0.013 0.000 2.340 601 D HA 0.568 5.207 4.640 -0.000 0.000 0.240 601 D C 0.127 176.532 176.300 0.176 0.000 1.001 601 D CA -0.539 53.525 54.000 0.106 0.000 0.888 601 D CB 1.036 42.012 40.800 0.292 0.000 1.310 601 D HN 0.056 nan 8.370 nan 0.000 0.474 602 F N 1.162 121.211 119.950 0.165 0.000 2.529 602 F HA -0.053 4.473 4.527 -0.000 0.000 0.365 602 F C 1.693 177.488 175.800 -0.008 0.000 1.102 602 F CA -0.623 57.407 58.000 0.050 0.000 1.271 602 F CB 0.850 39.837 39.000 -0.022 0.000 1.120 602 F HN 0.248 nan 8.300 nan 0.000 0.579 603 L N 3.965 125.155 121.223 -0.055 0.000 2.044 603 L HA 0.036 4.376 4.340 -0.000 0.000 0.205 603 L C -0.012 176.447 176.870 -0.685 0.000 1.075 603 L CA 1.808 56.142 54.840 -0.844 0.000 0.747 603 L CB -0.345 40.931 42.059 -1.306 0.000 0.903 603 L HN 0.369 nan 8.230 nan 0.000 0.435 604 F N 0.197 120.053 119.950 -0.157 0.000 2.366 604 F HA 0.343 4.870 4.527 -0.000 0.000 0.366 604 F C 0.020 175.669 175.800 -0.251 0.000 1.096 604 F CA -0.794 57.118 58.000 -0.147 0.000 1.060 604 F CB 0.970 39.934 39.000 -0.060 0.000 1.282 604 F HN -0.071 nan 8.300 nan 0.000 0.450 605 E N 5.817 126.031 120.200 0.025 0.000 2.261 605 E HA 0.355 4.705 4.350 -0.000 0.000 0.239 605 E C -2.659 173.894 176.600 -0.078 0.000 0.991 605 E CA -2.782 53.575 56.400 -0.071 0.000 0.847 605 E CB 0.503 30.274 29.700 0.119 0.000 1.223 605 E HN 0.142 nan 8.360 nan 0.000 0.446 606 P HA 0.035 nan 4.420 nan 0.000 0.264 606 P C -0.791 176.492 177.300 -0.028 0.000 1.183 606 P CA 0.374 63.397 63.100 -0.127 0.000 0.763 606 P CB 0.568 32.126 31.700 -0.238 0.000 0.807 607 D N 1.691 122.132 120.400 0.068 0.000 2.601 607 D HA 0.160 4.800 4.640 -0.000 0.000 0.230 607 D C -0.918 175.527 176.300 0.242 0.000 1.106 607 D CA -0.481 53.589 54.000 0.117 0.000 0.873 607 D CB 2.023 42.903 40.800 0.133 0.000 1.515 607 D HN 0.363 nan 8.370 nan 0.000 0.468 608 E N 1.244 121.490 120.200 0.076 0.000 2.207 608 E HA 0.644 4.994 4.350 -0.000 0.000 0.270 608 E C -0.541 175.756 176.600 -0.505 0.000 0.927 608 E CA -0.969 55.348 56.400 -0.138 0.000 0.799 608 E CB 2.118 31.729 29.700 -0.149 0.000 1.172 608 E HN 0.406 nan 8.360 nan 0.000 0.404 609 G N 0.383 108.416 108.800 -1.279 0.000 2.816 609 G HA2 0.206 4.166 3.960 -0.000 0.000 0.288 609 G HA3 0.206 4.166 3.960 -0.000 0.000 0.288 609 G C 0.018 174.512 174.900 -0.676 0.000 1.334 609 G CA -0.665 43.790 45.100 -1.075 0.000 0.978 609 G HN 0.604 nan 8.290 nan 0.000 0.493 610 H N -0.322 118.566 119.070 -0.303 0.000 2.566 610 H HA 0.037 4.593 4.556 -0.000 0.000 0.277 610 H C 1.574 176.820 175.328 -0.135 0.000 1.046 610 H CA 1.157 57.104 56.048 -0.168 0.000 1.172 610 H CB 0.226 29.934 29.762 -0.090 0.000 1.319 610 H HN 0.458 nan 8.280 nan 0.000 0.621 611 S N -1.508 114.126 115.700 -0.109 0.000 3.364 611 S HA 0.004 4.473 4.470 -0.000 0.000 0.257 611 S C 0.299 174.900 174.600 0.002 0.000 1.098 611 S CA -0.584 57.611 58.200 -0.009 0.000 0.888 611 S CB 0.163 63.411 63.200 0.080 0.000 0.925 611 S HN 0.243 nan 8.310 nan 0.000 0.442 612 Y N 3.289 123.597 120.300 0.013 0.000 2.432 612 Y HA 0.827 5.377 4.550 -0.000 0.000 0.322 612 Y C 0.454 176.354 175.900 0.000 0.000 1.246 612 Y CA -0.436 57.668 58.100 0.007 0.000 1.268 612 Y CB 0.189 38.653 38.460 0.007 0.000 1.276 612 Y HN 0.261 nan 8.280 nan 0.000 0.499 613 T N -1.775 112.911 114.554 0.220 0.000 2.892 613 T HA 0.345 4.695 4.350 -0.000 0.000 0.280 613 T C 0.745 175.573 174.700 0.213 0.000 1.004 613 T CA -0.653 61.524 62.100 0.129 0.000 0.950 613 T CB 1.469 70.394 68.868 0.096 0.000 1.309 613 T HN 0.791 nan 8.240 nan 0.000 0.592 614 K N -0.034 120.437 120.400 0.117 0.000 2.025 614 K HA -0.096 4.224 4.320 -0.000 0.000 0.207 614 K C 1.950 178.614 176.600 0.106 0.000 1.049 614 K CA 1.516 57.861 56.287 0.096 0.000 0.933 614 K CB -0.270 32.252 32.500 0.035 0.000 0.714 614 K HN 0.561 nan 8.250 nan 0.000 0.438 615 D N 1.187 121.655 120.400 0.113 0.000 2.116 615 D HA -0.188 4.452 4.640 -0.000 0.000 0.193 615 D C 1.496 177.783 176.300 -0.021 0.000 0.998 615 D CA 1.299 55.338 54.000 0.064 0.000 0.836 615 D CB -0.272 40.679 40.800 0.252 0.000 0.951 615 D HN 0.244 nan 8.370 nan 0.000 0.449 616 D N 0.677 121.143 120.400 0.110 0.000 2.087 616 D HA -0.180 4.459 4.640 -0.000 0.000 0.192 616 D C 1.739 178.007 176.300 -0.052 0.000 0.993 616 D CA 1.166 55.192 54.000 0.044 0.000 0.828 616 D CB -0.642 40.238 40.800 0.133 0.000 0.968 616 D HN 0.246 nan 8.370 nan 0.000 0.448 617 D N -0.460 119.939 120.400 -0.002 0.000 2.104 617 D HA -0.222 4.418 4.640 -0.000 0.000 0.194 617 D C 2.026 178.319 176.300 -0.012 0.000 0.994 617 D CA 1.250 55.203 54.000 -0.078 0.000 0.830 617 D CB -0.012 40.793 40.800 0.008 0.000 0.959 617 D HN 0.104 nan 8.370 nan 0.000 0.452 618 H N 0.494 119.496 119.070 -0.115 0.000 2.265 618 H HA -0.116 4.440 4.556 -0.000 0.000 0.295 618 H C 2.215 177.387 175.328 -0.260 0.000 1.084 618 H CA 1.694 57.638 56.048 -0.174 0.000 1.261 618 H CB -0.741 28.907 29.762 -0.191 0.000 1.360 618 H HN 0.287 nan 8.280 nan 0.000 0.487 619 I N 0.248 120.689 120.570 -0.215 0.000 2.423 619 I HA -0.268 3.902 4.170 -0.000 0.000 0.254 619 I C 2.728 178.747 176.117 -0.163 0.000 1.151 619 I CA 0.990 62.102 61.300 -0.314 0.000 1.421 619 I CB -0.420 37.311 38.000 -0.449 0.000 1.079 619 I HN 0.285 nan 8.210 nan 0.000 0.431 620 A N 0.174 122.928 122.820 -0.110 0.000 1.929 620 A HA -0.186 4.133 4.320 -0.000 0.000 0.216 620 A C 2.255 179.853 177.584 0.023 0.000 1.176 620 A CA 1.136 53.145 52.037 -0.046 0.000 0.628 620 A CB -0.394 18.553 19.000 -0.089 0.000 0.816 620 A HN 0.446 nan 8.150 nan 0.000 0.444 621 Q N -0.579 119.242 119.800 0.035 0.000 2.230 621 Q HA 0.009 4.349 4.340 -0.000 0.000 0.202 621 Q C 1.910 178.003 176.000 0.156 0.000 0.963 621 Q CA 0.958 56.851 55.803 0.150 0.000 0.866 621 Q CB -0.206 28.686 28.738 0.258 0.000 0.931 621 Q HN 0.722 nan 8.270 nan 0.000 0.452 622 I N 0.522 121.037 120.570 -0.093 0.000 2.163 622 I HA -0.288 3.882 4.170 -0.000 0.000 0.240 622 I C 2.183 178.338 176.117 0.062 0.000 1.081 622 I CA 1.216 62.437 61.300 -0.132 0.000 1.353 622 I CB -0.189 37.646 38.000 -0.275 0.000 1.054 622 I HN 0.197 nan 8.210 nan 0.000 0.407 623 I N 0.592 121.192 120.570 0.049 0.000 2.226 623 I HA -0.277 3.892 4.170 -0.000 0.000 0.245 623 I C 2.238 178.446 176.117 0.151 0.000 1.100 623 I CA 1.509 62.863 61.300 0.090 0.000 1.374 623 I CB -0.330 37.754 38.000 0.139 0.000 1.057 623 I HN 0.237 nan 8.210 nan 0.000 0.413 624 E N 0.204 120.539 120.200 0.226 0.000 2.338 624 E HA -0.207 4.143 4.350 -0.000 0.000 0.197 624 E C 1.833 178.608 176.600 0.292 0.000 1.007 624 E CA 0.830 57.433 56.400 0.338 0.000 0.849 624 E CB 0.140 30.010 29.700 0.284 0.000 0.774 624 E HN 0.367 nan 8.360 nan 0.000 0.506 625 L N -0.938 120.411 121.223 0.209 0.000 2.537 625 L HA 0.168 4.507 4.340 -0.000 0.000 0.224 625 L C 1.045 177.949 176.870 0.057 0.000 1.065 625 L CA 0.803 55.732 54.840 0.149 0.000 0.860 625 L CB 0.648 42.825 42.059 0.196 0.000 1.086 625 L HN -0.011 nan 8.230 nan 0.000 0.482 626 L N -0.239 121.012 121.223 0.045 0.000 3.184 626 L HA 0.567 4.907 4.340 -0.000 0.000 0.283 626 L C 0.821 177.624 176.870 -0.111 0.000 1.218 626 L CA -0.030 54.805 54.840 -0.008 0.000 1.028 626 L CB 0.043 42.153 42.059 0.085 0.000 1.400 626 L HN 0.291 nan 8.230 nan 0.000 0.591 627 G N 0.583 109.232 108.800 -0.252 0.000 2.693 627 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.226 627 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.226 627 G C -0.330 174.467 174.900 -0.171 0.000 1.354 627 G CA -0.778 44.051 45.100 -0.450 0.000 0.873 627 G HN 0.104 nan 8.290 nan 0.000 0.562 628 E N -0.161 119.965 120.200 -0.124 0.000 2.415 628 E HA 0.292 4.642 4.350 -0.000 0.000 0.262 628 E C 1.114 177.705 176.600 -0.016 0.000 1.038 628 E CA -0.130 56.267 56.400 -0.005 0.000 0.921 628 E CB 0.382 30.094 29.700 0.020 0.000 0.950 628 E HN 0.489 nan 8.360 nan 0.000 0.438 629 L N 3.774 124.994 121.223 -0.005 0.000 2.426 629 L HA 0.180 4.520 4.340 -0.000 0.000 0.271 629 L C -1.873 174.976 176.870 -0.034 0.000 1.169 629 L CA -1.752 53.075 54.840 -0.021 0.000 0.836 629 L CB -0.150 41.889 42.059 -0.033 0.000 1.112 629 L HN 0.180 nan 8.230 nan 0.000 0.465 630 P HA 0.043 nan 4.420 nan 0.000 0.271 630 P C 0.536 177.840 177.300 0.006 0.000 1.216 630 P CA -0.252 62.855 63.100 0.012 0.000 0.771 630 P CB 0.958 32.687 31.700 0.047 0.000 0.864 631 S N 2.347 118.043 115.700 -0.007 0.000 2.402 631 S HA -0.315 4.155 4.470 -0.000 0.000 0.233 631 S C 1.875 176.468 174.600 -0.011 0.000 1.030 631 S CA 1.171 59.350 58.200 -0.035 0.000 1.003 631 S CB -1.663 61.520 63.200 -0.028 0.000 0.813 631 S HN 0.544 nan 8.310 nan 0.000 0.477 632 Y N 2.569 122.825 120.300 -0.073 0.000 2.102 632 Y HA -0.206 4.344 4.550 -0.000 0.000 0.280 632 Y C 1.969 177.830 175.900 -0.065 0.000 1.178 632 Y CA 1.742 59.799 58.100 -0.071 0.000 1.146 632 Y CB -0.502 37.909 38.460 -0.082 0.000 0.968 632 Y HN 0.240 nan 8.280 nan 0.000 0.504 633 L N -0.554 120.660 121.223 -0.016 0.000 1.973 633 L HA -0.248 4.092 4.340 -0.000 0.000 0.208 633 L C 2.518 179.299 176.870 -0.148 0.000 1.073 633 L CA 1.636 56.419 54.840 -0.095 0.000 0.746 633 L CB -0.832 41.227 42.059 0.000 0.000 0.891 633 L HN 0.274 nan 8.230 nan 0.000 0.433 634 L N -0.488 120.652 121.223 -0.138 0.000 2.129 634 L HA -0.246 4.094 4.340 -0.000 0.000 0.212 634 L C 2.774 179.558 176.870 -0.143 0.000 1.087 634 L CA 1.277 56.018 54.840 -0.165 0.000 0.757 634 L CB -0.615 41.279 42.059 -0.275 0.000 0.896 634 L HN 0.275 nan 8.230 nan 0.000 0.434 635 R N 0.568 120.967 120.500 -0.167 0.000 2.115 635 R HA -0.099 4.240 4.340 -0.000 0.000 0.226 635 R C 1.067 177.251 176.300 -0.193 0.000 1.100 635 R CA 1.571 57.572 56.100 -0.164 0.000 0.980 635 R CB 0.050 30.255 30.300 -0.158 0.000 0.875 635 R HN 0.408 nan 8.270 nan 0.000 0.445 636 N N -0.971 117.565 118.700 -0.273 0.000 2.187 636 N HA 0.126 4.866 4.740 -0.000 0.000 0.212 636 N C -0.414 174.991 175.510 -0.175 0.000 1.152 636 N CA 0.157 53.053 53.050 -0.256 0.000 0.872 636 N CB 1.590 39.834 38.487 -0.404 0.000 1.025 636 N HN 0.118 nan 8.380 nan 0.000 0.514 637 G N 0.597 109.320 108.800 -0.127 0.000 2.394 637 G HA2 0.069 4.029 3.960 -0.000 0.000 0.298 637 G HA3 0.069 4.029 3.960 -0.000 0.000 0.298 637 G C 0.653 175.479 174.900 -0.124 0.000 1.087 637 G CA -0.430 44.632 45.100 -0.063 0.000 1.035 637 G HN 0.119 nan 8.290 nan 0.000 0.420 638 K N 1.593 121.811 120.400 -0.304 0.000 2.293 638 K HA -0.182 4.137 4.320 -0.000 0.000 0.204 638 K C 0.394 176.644 176.600 -0.583 0.000 1.045 638 K CA 1.512 57.474 56.287 -0.542 0.000 0.933 638 K CB -0.055 31.919 32.500 -0.877 0.000 0.736 638 K HN 0.797 nan 8.250 nan 0.000 0.463 639 Y N -1.015 119.342 120.300 0.095 0.000 2.612 639 Y HA 0.153 4.703 4.550 -0.000 0.000 0.250 639 Y C 1.812 177.823 175.900 0.185 0.000 1.175 639 Y CA -0.397 57.758 58.100 0.091 0.000 1.205 639 Y CB 0.140 38.683 38.460 0.138 0.000 1.201 639 Y HN -0.090 nan 8.280 nan 0.000 0.532 640 T N 0.196 114.923 114.554 0.288 0.000 2.624 640 T HA -0.213 4.137 4.350 -0.000 0.000 0.268 640 T C 2.104 177.030 174.700 0.376 0.000 1.041 640 T CA 1.592 63.922 62.100 0.382 0.000 1.159 640 T CB -0.065 68.896 68.868 0.155 0.000 0.863 640 T HN 0.289 nan 8.240 nan 0.000 0.434 641 R N 0.892 121.497 120.500 0.175 0.000 2.103 641 R HA -0.074 4.266 4.340 -0.000 0.000 0.242 641 R C 2.630 178.960 176.300 0.050 0.000 1.142 641 R CA 1.482 57.649 56.100 0.112 0.000 0.960 641 R CB -1.555 28.770 30.300 0.043 0.000 0.858 641 R HN 0.412 nan 8.270 nan 0.000 0.439 642 T N 0.686 115.201 114.554 -0.064 0.000 2.803 642 T HA -0.096 4.253 4.350 -0.000 0.000 0.269 642 T C 1.438 175.834 174.700 -0.506 0.000 1.052 642 T CA 1.355 63.251 62.100 -0.341 0.000 1.136 642 T CB -0.169 68.349 68.868 -0.583 0.000 0.864 642 T HN 0.216 nan 8.240 nan 0.000 0.467 643 F N -1.021 118.928 119.950 -0.001 0.000 2.622 643 F HA 0.387 4.914 4.527 -0.000 0.000 0.288 643 F C 0.325 175.848 175.800 -0.462 0.000 1.120 643 F CA -0.520 57.316 58.000 -0.275 0.000 1.423 643 F CB 0.315 39.044 39.000 -0.451 0.000 1.127 643 F HN 0.025 nan 8.300 nan 0.000 0.588 644 F N 0.490 120.535 119.950 0.159 0.000 2.579 644 F HA 0.380 4.907 4.527 -0.000 0.000 0.324 644 F C 0.010 175.841 175.800 0.051 0.000 1.058 644 F CA -1.586 56.472 58.000 0.097 0.000 0.944 644 F CB 0.716 39.769 39.000 0.088 0.000 1.245 644 F HN -0.215 nan 8.300 nan 0.000 0.477 645 N N -1.144 117.692 118.700 0.226 0.000 2.502 645 N HA 0.330 5.070 4.740 -0.000 0.000 0.280 645 N C 0.468 176.043 175.510 0.109 0.000 1.223 645 N CA -0.615 52.510 53.050 0.126 0.000 0.966 645 N CB 0.479 39.015 38.487 0.082 0.000 1.203 645 N HN 0.431 nan 8.380 nan 0.000 0.565 646 S N -0.630 115.110 115.700 0.067 0.000 2.407 646 S HA -0.351 4.119 4.470 -0.000 0.000 0.244 646 S C 2.370 176.998 174.600 0.046 0.000 1.077 646 S CA 2.973 61.200 58.200 0.046 0.000 1.159 646 S CB -1.051 62.168 63.200 0.032 0.000 1.045 646 S HN 0.801 nan 8.310 nan 0.000 0.438 647 R N 0.238 120.769 120.500 0.053 0.000 2.132 647 R HA 0.049 4.389 4.340 -0.000 0.000 0.233 647 R C 2.276 178.609 176.300 0.055 0.000 1.125 647 R CA 2.611 58.741 56.100 0.050 0.000 0.914 647 R CB -1.658 28.676 30.300 0.056 0.000 0.845 647 R HN 1.053 nan 8.270 nan 0.000 0.431 648 G N -3.008 105.852 108.800 0.099 0.000 3.272 648 G HA2 0.156 4.116 3.960 -0.000 0.000 0.219 648 G HA3 0.156 4.116 3.960 -0.000 0.000 0.219 648 G C -0.196 174.860 174.900 0.260 0.000 0.952 648 G CA -0.058 45.104 45.100 0.103 0.000 0.833 648 G HN 0.369 nan 8.290 nan 0.000 0.608 649 L N 1.384 122.747 121.223 0.234 0.000 2.439 649 L HA 0.548 4.888 4.340 -0.000 0.000 0.269 649 L C 0.805 177.831 176.870 0.259 0.000 1.179 649 L CA -0.606 54.381 54.840 0.245 0.000 0.828 649 L CB 0.667 42.803 42.059 0.128 0.000 1.106 649 L HN 0.106 nan 8.230 nan 0.000 0.467 650 L N 3.651 124.959 121.223 0.142 0.000 2.600 650 L HA 0.067 4.407 4.340 -0.000 0.000 0.278 650 L C 1.682 178.524 176.870 -0.046 0.000 1.139 650 L CA 0.562 55.319 54.840 -0.138 0.000 0.933 650 L CB -0.246 41.710 42.059 -0.171 0.000 1.266 650 L HN 0.654 nan 8.230 nan 0.000 0.471 651 R N 2.039 122.519 120.500 -0.033 0.000 2.153 651 R HA -0.219 4.121 4.340 -0.000 0.000 0.252 651 R C 0.519 176.827 176.300 0.014 0.000 1.158 651 R CA 2.061 58.165 56.100 0.007 0.000 0.975 651 R CB -0.447 29.856 30.300 0.006 0.000 0.871 651 R HN 0.610 nan 8.270 nan 0.000 0.450 652 N N 0.123 118.830 118.700 0.012 0.000 2.235 652 N HA 0.181 4.921 4.740 -0.000 0.000 0.209 652 N C -0.643 174.898 175.510 0.050 0.000 1.122 652 N CA 0.190 53.274 53.050 0.057 0.000 0.845 652 N CB 0.925 39.474 38.487 0.102 0.000 1.004 652 N HN 0.151 nan 8.380 nan 0.000 0.499 653 I N 0.563 121.129 120.570 -0.006 0.000 2.531 653 I HA 0.166 4.336 4.170 -0.000 0.000 0.283 653 I C 0.890 176.994 176.117 -0.022 0.000 1.083 653 I CA -0.155 61.116 61.300 -0.047 0.000 1.071 653 I CB 1.568 39.498 38.000 -0.116 0.000 1.210 653 I HN -0.203 nan 8.210 nan 0.000 0.450 654 S N 4.957 120.652 115.700 -0.009 0.000 2.374 654 S HA 0.035 4.505 4.470 -0.000 0.000 0.207 654 S C 0.826 175.418 174.600 -0.015 0.000 1.042 654 S CA 0.658 58.857 58.200 -0.002 0.000 1.034 654 S CB -0.040 63.161 63.200 0.002 0.000 1.018 654 S HN 0.544 nan 8.310 nan 0.000 0.419 655 K N 1.197 121.580 120.400 -0.028 0.000 2.494 655 K HA 0.161 4.481 4.320 -0.000 0.000 0.273 655 K C -0.737 175.837 176.600 -0.043 0.000 0.970 655 K CA 0.652 56.912 56.287 -0.045 0.000 0.963 655 K CB 0.086 32.556 32.500 -0.050 0.000 0.913 655 K HN 0.273 nan 8.250 nan 0.000 0.502 656 L N 2.910 124.096 121.223 -0.063 0.000 2.491 656 L HA 0.166 4.505 4.340 -0.000 0.000 0.260 656 L C -0.860 175.928 176.870 -0.137 0.000 1.200 656 L CA -0.420 54.403 54.840 -0.028 0.000 0.882 656 L CB 1.082 43.166 42.059 0.043 0.000 1.058 656 L HN 0.498 nan 8.230 nan 0.000 0.487 657 K N 1.913 122.264 120.400 -0.081 0.000 2.249 657 K HA 0.488 4.808 4.320 -0.000 0.000 0.280 657 K C -0.580 176.088 176.600 0.113 0.000 1.033 657 K CA -0.195 56.020 56.287 -0.119 0.000 0.946 657 K CB 1.225 33.678 32.500 -0.079 0.000 1.005 657 K HN 0.170 nan 8.250 nan 0.000 0.469 658 F N 1.586 121.591 119.950 0.092 0.000 2.384 658 F HA 0.235 4.762 4.527 -0.000 0.000 0.338 658 F C 0.079 176.032 175.800 0.254 0.000 1.103 658 F CA -0.849 57.240 58.000 0.148 0.000 1.157 658 F CB 0.852 39.919 39.000 0.113 0.000 1.167 658 F HN 0.515 nan 8.300 nan 0.000 0.529 659 W N 6.857 128.299 121.300 0.237 0.000 2.525 659 W HA 0.378 5.038 4.660 -0.000 0.000 0.294 659 W C -2.995 173.584 176.519 0.100 0.000 1.044 659 W CA -3.086 54.342 57.345 0.139 0.000 1.169 659 W CB 0.501 30.027 29.460 0.110 0.000 1.042 659 W HN 0.177 nan 8.180 nan 0.000 0.316 660 P HA -0.083 nan 4.420 nan 0.000 0.267 660 P C 1.093 178.262 177.300 -0.219 0.000 1.201 660 P CA -0.003 63.070 63.100 -0.045 0.000 0.775 660 P CB 0.813 32.514 31.700 0.002 0.000 0.854 661 L N 2.615 123.729 121.223 -0.182 0.000 2.079 661 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 661 L C 2.060 178.824 176.870 -0.177 0.000 1.081 661 L CA 1.908 56.620 54.840 -0.213 0.000 0.752 661 L CB -1.078 40.874 42.059 -0.179 0.000 0.896 661 L HN 0.449 nan 8.230 nan 0.000 0.433 662 E N -0.745 119.377 120.200 -0.129 0.000 2.058 662 E HA -0.258 4.092 4.350 -0.000 0.000 0.194 662 E C 1.677 178.234 176.600 -0.071 0.000 0.997 662 E CA 1.606 57.955 56.400 -0.085 0.000 0.801 662 E CB -0.027 29.645 29.700 -0.047 0.000 0.746 662 E HN 0.581 nan 8.360 nan 0.000 0.450 663 D N -0.120 120.216 120.400 -0.106 0.000 2.117 663 D HA -0.133 4.507 4.640 -0.000 0.000 0.198 663 D C 2.111 178.281 176.300 -0.217 0.000 0.982 663 D CA 0.931 54.895 54.000 -0.061 0.000 0.828 663 D CB -0.222 40.615 40.800 0.061 0.000 0.967 663 D HN 0.113 nan 8.370 nan 0.000 0.464 664 V N 1.434 120.975 119.914 -0.621 0.000 2.255 664 V HA -0.248 3.871 4.120 -0.000 0.000 0.247 664 V C 2.723 178.796 176.094 -0.034 0.000 1.051 664 V CA 1.320 63.202 62.300 -0.698 0.000 1.018 664 V CB -0.637 30.812 31.823 -0.623 0.000 0.641 664 V HN 0.188 nan 8.190 nan 0.000 0.445 665 L N -0.537 120.740 121.223 0.090 0.000 2.046 665 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 665 L C 2.629 179.705 176.870 0.342 0.000 1.077 665 L CA 2.004 57.031 54.840 0.312 0.000 0.747 665 L CB -0.930 41.171 42.059 0.070 0.000 0.896 665 L HN 0.358 nan 8.230 nan 0.000 0.432 666 T N -0.721 113.942 114.554 0.183 0.000 2.698 666 T HA -0.130 4.219 4.350 -0.000 0.000 0.260 666 T C 1.764 176.554 174.700 0.151 0.000 1.044 666 T CA 1.338 63.541 62.100 0.171 0.000 1.149 666 T CB -0.054 68.886 68.868 0.120 0.000 0.864 666 T HN 0.382 nan 8.240 nan 0.000 0.419 667 E N 0.739 121.037 120.200 0.163 0.000 2.046 667 E HA -0.051 4.299 4.350 -0.000 0.000 0.190 667 E C 2.236 178.930 176.600 0.156 0.000 0.982 667 E CA 0.826 57.346 56.400 0.199 0.000 0.800 667 E CB -0.009 29.906 29.700 0.358 0.000 0.756 667 E HN 0.327 nan 8.360 nan 0.000 0.449 668 K N 0.036 120.506 120.400 0.116 0.000 2.166 668 K HA -0.033 4.287 4.320 -0.000 0.000 0.201 668 K C 1.119 177.492 176.600 -0.378 0.000 1.052 668 K CA 0.744 56.963 56.287 -0.114 0.000 0.969 668 K CB 0.210 32.575 32.500 -0.226 0.000 0.761 668 K HN 0.115 nan 8.250 nan 0.000 0.459 669 Y N 0.816 121.165 120.300 0.081 0.000 2.458 669 Y HA 0.197 4.747 4.550 -0.000 0.000 0.256 669 Y C -0.037 175.783 175.900 -0.132 0.000 1.159 669 Y CA -0.410 57.685 58.100 -0.009 0.000 1.261 669 Y CB 0.918 39.410 38.460 0.054 0.000 1.119 669 Y HN -0.085 nan 8.280 nan 0.000 0.524 670 K N -0.905 119.525 120.400 0.049 0.000 3.209 670 K HA -0.231 4.089 4.320 -0.000 0.000 0.289 670 K C -0.657 175.923 176.600 -0.032 0.000 1.191 670 K CA 0.520 56.804 56.287 -0.006 0.000 0.851 670 K CB -2.650 29.814 32.500 -0.059 0.000 1.242 670 K HN 0.337 nan 8.250 nan 0.000 0.480 671 F N 1.883 121.871 119.950 0.065 0.000 2.471 671 F HA 0.043 4.570 4.527 -0.000 0.000 0.353 671 F C 1.677 177.496 175.800 0.030 0.000 1.113 671 F CA 0.278 58.300 58.000 0.036 0.000 1.262 671 F CB 0.584 39.592 39.000 0.013 0.000 1.146 671 F HN 0.086 nan 8.300 nan 0.000 0.578 672 S N 2.959 118.805 115.700 0.243 0.000 2.568 672 S HA 0.050 4.519 4.470 -0.000 0.000 0.282 672 S C 1.231 175.909 174.600 0.130 0.000 1.338 672 S CA -0.729 57.558 58.200 0.144 0.000 1.045 672 S CB 1.028 64.297 63.200 0.116 0.000 0.873 672 S HN 0.845 nan 8.310 nan 0.000 0.516 673 K N 1.326 121.780 120.400 0.090 0.000 2.052 673 K HA -0.252 4.068 4.320 -0.000 0.000 0.215 673 K C 1.432 178.062 176.600 0.050 0.000 1.053 673 K CA 2.341 58.668 56.287 0.067 0.000 0.934 673 K CB -0.361 32.171 32.500 0.054 0.000 0.717 673 K HN 0.755 nan 8.250 nan 0.000 0.450 674 D N 0.008 120.440 120.400 0.053 0.000 2.097 674 D HA -0.179 4.460 4.640 -0.000 0.000 0.195 674 D C 1.866 178.186 176.300 0.034 0.000 0.989 674 D CA 1.179 55.206 54.000 0.044 0.000 0.827 674 D CB -0.023 40.808 40.800 0.051 0.000 0.966 674 D HN 0.401 nan 8.370 nan 0.000 0.456 675 E N 0.453 120.687 120.200 0.058 0.000 2.110 675 E HA -0.142 4.207 4.350 -0.000 0.000 0.193 675 E C 1.995 178.510 176.600 -0.143 0.000 0.988 675 E CA 0.873 57.289 56.400 0.027 0.000 0.804 675 E CB 0.080 29.881 29.700 0.168 0.000 0.745 675 E HN 0.158 nan 8.360 nan 0.000 0.458 676 A N 1.109 123.881 122.820 -0.080 0.000 1.898 676 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 676 A C 1.995 179.485 177.584 -0.156 0.000 1.181 676 A CA 1.361 53.302 52.037 -0.161 0.000 0.620 676 A CB -0.252 18.743 19.000 -0.009 0.000 0.819 676 A HN 0.088 nan 8.150 nan 0.000 0.442 677 K N -0.654 119.702 120.400 -0.073 0.000 2.025 677 K HA -0.169 4.151 4.320 -0.000 0.000 0.207 677 K C 2.141 178.710 176.600 -0.052 0.000 1.049 677 K CA 1.509 57.768 56.287 -0.047 0.000 0.933 677 K CB -0.150 32.348 32.500 -0.003 0.000 0.714 677 K HN 0.688 nan 8.250 nan 0.000 0.438 678 E N 1.047 121.216 120.200 -0.052 0.000 2.077 678 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 678 E C 1.956 178.425 176.600 -0.220 0.000 0.989 678 E CA 0.943 57.336 56.400 -0.011 0.000 0.800 678 E CB 0.013 29.751 29.700 0.063 0.000 0.746 678 E HN 0.234 nan 8.360 nan 0.000 0.452 679 I N 0.270 120.547 120.570 -0.489 0.000 2.315 679 I HA -0.219 3.951 4.170 -0.000 0.000 0.248 679 I C 2.622 178.490 176.117 -0.415 0.000 1.117 679 I CA 0.775 61.604 61.300 -0.785 0.000 1.404 679 I CB -0.198 37.230 38.000 -0.953 0.000 1.071 679 I HN 0.119 nan 8.210 nan 0.000 0.419 680 S N 0.439 115.981 115.700 -0.264 0.000 2.368 680 S HA -0.187 4.283 4.470 -0.000 0.000 0.224 680 S C 1.643 176.202 174.600 -0.069 0.000 1.029 680 S CA 1.446 59.549 58.200 -0.161 0.000 0.988 680 S CB -0.223 62.904 63.200 -0.121 0.000 0.838 680 S HN 0.371 nan 8.310 nan 0.000 0.462 681 D N 0.147 120.561 120.400 0.024 0.000 2.264 681 D HA -0.037 4.603 4.640 -0.000 0.000 0.208 681 D C 1.352 177.842 176.300 0.318 0.000 0.966 681 D CA 0.572 54.695 54.000 0.204 0.000 0.864 681 D CB -0.240 40.767 40.800 0.345 0.000 0.933 681 D HN 0.478 nan 8.370 nan 0.000 0.499 682 F N 0.923 120.762 119.950 -0.185 0.000 2.147 682 F HA 0.051 4.578 4.527 -0.000 0.000 0.291 682 F C 1.991 177.657 175.800 -0.223 0.000 1.093 682 F CA 0.848 58.557 58.000 -0.487 0.000 1.263 682 F CB -0.286 38.212 39.000 -0.837 0.000 1.036 682 F HN -0.172 nan 8.300 nan 0.000 0.481 683 L N -0.920 120.108 121.223 -0.326 0.000 2.095 683 L HA -0.110 4.230 4.340 -0.000 0.000 0.204 683 L C 2.486 179.213 176.870 -0.238 0.000 1.080 683 L CA 1.034 55.655 54.840 -0.365 0.000 0.759 683 L CB -1.088 40.808 42.059 -0.272 0.000 0.914 683 L HN 0.019 nan 8.230 nan 0.000 0.439 684 S N 0.408 116.020 115.700 -0.147 0.000 2.372 684 S HA -0.153 4.317 4.470 -0.000 0.000 0.227 684 S C -0.389 174.188 174.600 -0.038 0.000 1.044 684 S CA 1.932 60.078 58.200 -0.090 0.000 1.050 684 S CB -1.192 61.975 63.200 -0.055 0.000 0.901 684 S HN 0.291 nan 8.310 nan 0.000 0.447 685 P HA -0.035 nan 4.420 nan 0.000 0.217 685 P C 1.415 178.754 177.300 0.066 0.000 1.150 685 P CA 1.103 64.245 63.100 0.070 0.000 0.832 685 P CB -0.090 31.708 31.700 0.164 0.000 0.787 686 M N -1.599 117.987 119.600 -0.024 0.000 2.229 686 M HA -0.088 4.392 4.480 -0.000 0.000 0.264 686 M C 1.451 177.774 176.300 0.039 0.000 1.063 686 M CA 1.486 56.787 55.300 0.001 0.000 1.114 686 M CB -0.671 31.843 32.600 -0.144 0.000 1.387 686 M HN -0.087 nan 8.290 nan 0.000 0.420 687 L N 0.359 121.537 121.223 -0.074 0.000 2.645 687 L HA 0.051 4.390 4.340 -0.000 0.000 0.234 687 L C 0.696 177.687 176.870 0.202 0.000 1.165 687 L CA -0.451 54.315 54.840 -0.123 0.000 0.944 687 L CB -0.570 41.285 42.059 -0.342 0.000 1.149 687 L HN 0.204 nan 8.230 nan 0.000 0.446 688 Q N 1.249 121.177 119.800 0.213 0.000 2.239 688 Q HA -0.043 4.297 4.340 -0.000 0.000 0.286 688 Q C 0.947 177.108 176.000 0.268 0.000 1.102 688 Q CA 0.580 56.502 55.803 0.199 0.000 0.936 688 Q CB 0.685 29.523 28.738 0.166 0.000 1.127 688 Q HN 0.350 nan 8.270 nan 0.000 0.380 689 L N 2.054 123.403 121.223 0.210 0.000 2.079 689 L HA -0.114 4.226 4.340 -0.000 0.000 0.210 689 L C 0.969 177.886 176.870 0.078 0.000 1.081 689 L CA 1.081 56.011 54.840 0.149 0.000 0.752 689 L CB -0.259 41.853 42.059 0.088 0.000 0.896 689 L HN 0.712 nan 8.230 nan 0.000 0.433 690 D N 0.819 121.254 120.400 0.059 0.000 2.339 690 D HA 0.062 4.702 4.640 -0.000 0.000 0.241 690 D C -1.578 174.734 176.300 0.020 0.000 1.183 690 D CA -2.124 51.876 54.000 -0.000 0.000 0.859 690 D CB 1.471 42.221 40.800 -0.084 0.000 1.067 690 D HN -0.001 nan 8.370 nan 0.000 0.484 691 P HA -0.117 nan 4.420 nan 0.000 0.226 691 P C 0.854 178.267 177.300 0.188 0.000 1.146 691 P CA 0.666 63.835 63.100 0.115 0.000 0.773 691 P CB 0.395 32.172 31.700 0.128 0.000 0.772 692 R N 0.085 120.545 120.500 -0.067 0.000 2.200 692 R HA 0.103 4.443 4.340 -0.000 0.000 0.208 692 R C 1.822 178.176 176.300 0.090 0.000 1.033 692 R CA 0.691 56.728 56.100 -0.105 0.000 1.000 692 R CB -0.048 29.797 30.300 -0.758 0.000 0.906 692 R HN 0.205 nan 8.270 nan 0.000 0.462 693 K N 0.534 120.970 120.400 0.060 0.000 2.397 693 K HA 0.115 4.435 4.320 -0.000 0.000 0.202 693 K C 0.158 176.860 176.600 0.171 0.000 1.022 693 K CA -0.217 56.115 56.287 0.076 0.000 1.141 693 K CB 0.646 33.151 32.500 0.008 0.000 0.857 693 K HN -0.053 nan 8.250 nan 0.000 0.514 694 R N 1.488 122.187 120.500 0.332 0.000 2.389 694 R HA 0.226 4.566 4.340 -0.000 0.000 0.295 694 R C -0.492 176.063 176.300 0.426 0.000 1.075 694 R CA -0.163 56.179 56.100 0.405 0.000 1.005 694 R CB 0.661 31.250 30.300 0.480 0.000 0.987 694 R HN 0.053 nan 8.270 nan 0.000 0.452 695 A N 4.355 127.340 122.820 0.276 0.000 2.462 695 A HA 0.072 4.391 4.320 -0.000 0.000 0.243 695 A C -0.272 177.457 177.584 0.242 0.000 1.076 695 A CA -0.381 51.758 52.037 0.171 0.000 0.773 695 A CB 0.173 19.263 19.000 0.150 0.000 1.010 695 A HN 0.896 nan 8.150 nan 0.000 0.493 696 D N 1.450 121.846 120.400 -0.006 0.000 2.312 696 D HA 0.396 5.036 4.640 -0.000 0.000 0.248 696 D C 1.044 177.441 176.300 0.162 0.000 1.086 696 D CA 0.123 54.150 54.000 0.045 0.000 0.948 696 D CB 1.434 41.975 40.800 -0.432 0.000 1.162 696 D HN 0.403 nan 8.370 nan 0.000 0.446 697 A N 2.146 125.130 122.820 0.273 0.000 1.892 697 A HA -0.109 4.210 4.320 -0.000 0.000 0.218 697 A C 2.113 179.760 177.584 0.105 0.000 1.188 697 A CA 2.366 54.503 52.037 0.166 0.000 0.631 697 A CB -1.516 17.572 19.000 0.147 0.000 0.822 697 A HN 0.756 nan 8.150 nan 0.000 0.447 698 G N -0.617 108.237 108.800 0.089 0.000 2.586 698 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.218 698 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.218 698 G C 1.638 176.561 174.900 0.040 0.000 1.216 698 G CA 1.507 46.642 45.100 0.058 0.000 0.786 698 G HN 0.852 nan 8.290 nan 0.000 0.583 699 G N 0.675 109.484 108.800 0.015 0.000 2.469 699 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.220 699 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.220 699 G C 1.794 176.702 174.900 0.013 0.000 1.136 699 G CA 0.910 46.009 45.100 -0.001 0.000 0.759 699 G HN 0.431 nan 8.290 nan 0.000 0.562 700 L N 0.425 121.681 121.223 0.055 0.000 2.362 700 L HA -0.002 4.337 4.340 -0.000 0.000 0.219 700 L C 2.761 179.761 176.870 0.218 0.000 1.134 700 L CA 0.020 54.935 54.840 0.125 0.000 0.807 700 L CB -0.077 42.031 42.059 0.081 0.000 0.927 700 L HN 0.066 nan 8.230 nan 0.000 0.447 701 V N -0.032 119.962 119.914 0.134 0.000 2.594 701 V HA -0.217 3.903 4.120 -0.000 0.000 0.253 701 V C 1.657 177.804 176.094 0.087 0.000 1.069 701 V CA 1.441 63.810 62.300 0.115 0.000 1.082 701 V CB -0.587 31.274 31.823 0.064 0.000 0.680 701 V HN 0.578 nan 8.190 nan 0.000 0.469 702 N N -1.087 117.648 118.700 0.059 0.000 2.383 702 N HA -0.034 4.706 4.740 -0.000 0.000 0.192 702 N C 0.722 176.230 175.510 -0.003 0.000 1.141 702 N CA 0.126 53.181 53.050 0.009 0.000 0.851 702 N CB -0.308 38.163 38.487 -0.026 0.000 0.976 702 N HN 0.532 nan 8.380 nan 0.000 0.465 703 H N 3.118 122.181 119.070 -0.011 0.000 2.815 703 H HA 0.056 4.611 4.556 -0.000 0.000 0.350 703 H C -1.288 174.030 175.328 -0.016 0.000 1.080 703 H CA -1.052 54.988 56.048 -0.013 0.000 1.433 703 H CB 1.467 31.346 29.762 0.195 0.000 1.432 703 H HN -0.032 nan 8.280 nan 0.000 0.592 704 P HA -0.174 nan 4.420 nan 0.000 0.219 704 P C 1.507 178.924 177.300 0.196 0.000 1.146 704 P CA 0.999 64.130 63.100 0.052 0.000 0.808 704 P CB -0.141 31.532 31.700 -0.045 0.000 0.779 705 W N 0.884 122.307 121.300 0.205 0.000 2.465 705 W HA -0.019 4.641 4.660 -0.000 0.000 0.268 705 W C 1.631 177.991 176.519 -0.264 0.000 1.242 705 W CA 1.025 58.279 57.345 -0.151 0.000 1.248 705 W CB -0.593 28.580 29.460 -0.478 0.000 1.118 705 W HN -0.191 nan 8.180 nan 0.000 0.587 706 L N 0.901 122.007 121.223 -0.194 0.000 2.628 706 L HA 0.083 4.423 4.340 -0.000 0.000 0.229 706 L C 1.988 178.744 176.870 -0.190 0.000 1.137 706 L CA 0.147 54.811 54.840 -0.293 0.000 0.909 706 L CB -0.519 41.435 42.059 -0.175 0.000 1.137 706 L HN -0.231 nan 8.230 nan 0.000 0.470 707 K N 1.486 121.806 120.400 -0.134 0.000 2.211 707 K HA -0.156 4.164 4.320 -0.000 0.000 0.203 707 K C 1.215 177.740 176.600 -0.125 0.000 1.050 707 K CA 1.388 57.615 56.287 -0.100 0.000 0.945 707 K CB -0.002 32.460 32.500 -0.063 0.000 0.732 707 K HN 0.342 nan 8.250 nan 0.000 0.451 708 D N -1.016 119.275 120.400 -0.181 0.000 2.463 708 D HA 0.025 4.665 4.640 -0.000 0.000 0.224 708 D C -0.650 175.524 176.300 -0.211 0.000 1.174 708 D CA -0.238 53.658 54.000 -0.173 0.000 0.829 708 D CB -0.441 40.259 40.800 -0.168 0.000 0.993 708 D HN -0.152 nan 8.370 nan 0.000 0.497 709 T N 1.633 116.051 114.554 -0.227 0.000 2.902 709 T HA 0.103 4.453 4.350 -0.000 0.000 0.301 709 T C 0.853 175.459 174.700 -0.157 0.000 1.012 709 T CA -0.238 61.725 62.100 -0.228 0.000 1.151 709 T CB 0.602 69.344 68.868 -0.210 0.000 0.946 709 T HN 0.155 nan 8.240 nan 0.000 0.542 710 L N 2.986 124.117 121.223 -0.154 0.000 2.499 710 L HA 0.258 4.598 4.340 -0.000 0.000 0.273 710 L C 1.690 178.516 176.870 -0.074 0.000 1.195 710 L CA 0.277 55.051 54.840 -0.110 0.000 0.882 710 L CB -0.107 41.884 42.059 -0.113 0.000 1.133 710 L HN 1.037 nan 8.230 nan 0.000 0.483 711 G N 3.635 112.402 108.800 -0.056 0.000 2.175 711 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.265 711 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.265 711 G C 0.436 175.318 174.900 -0.031 0.000 0.979 711 G CA 0.733 45.813 45.100 -0.034 0.000 0.663 711 G HN 0.651 nan 8.290 nan 0.000 0.533 712 M N -1.211 118.360 119.600 -0.049 0.000 3.340 712 M HA 0.260 4.740 4.480 -0.000 0.000 0.471 712 M C 1.103 177.368 176.300 -0.058 0.000 1.550 712 M CA -0.135 55.139 55.300 -0.044 0.000 0.754 712 M CB 0.746 33.316 32.600 -0.049 0.000 1.485 712 M HN 0.044 nan 8.290 nan 0.000 0.530 713 E N 2.083 122.247 120.200 -0.061 0.000 2.033 713 E HA -0.164 4.186 4.350 -0.000 0.000 0.199 713 E C 1.165 177.735 176.600 -0.050 0.000 1.011 713 E CA 1.512 57.873 56.400 -0.066 0.000 0.815 713 E CB 0.104 29.767 29.700 -0.063 0.000 0.755 713 E HN 0.422 nan 8.360 nan 0.000 0.451 714 E N 0.416 120.594 120.200 -0.037 0.000 2.370 714 E HA 0.134 4.484 4.350 -0.000 0.000 0.194 714 E C -0.033 176.555 176.600 -0.020 0.000 1.057 714 E CA -0.049 56.334 56.400 -0.028 0.000 1.011 714 E CB -0.217 29.469 29.700 -0.023 0.000 1.132 714 E HN 0.310 nan 8.360 nan 0.000 0.450 715 I N 2.814 123.371 120.570 -0.021 0.000 2.441 715 I HA 0.166 4.335 4.170 -0.000 0.000 0.287 715 I C 0.840 176.953 176.117 -0.008 0.000 1.049 715 I CA -0.114 61.180 61.300 -0.011 0.000 1.381 715 I CB 0.502 38.497 38.000 -0.008 0.000 1.409 715 I HN 0.073 nan 8.210 nan 0.000 0.523 716 R N 4.231 124.732 120.500 0.001 0.000 2.870 716 R HA 0.740 5.080 4.340 -0.000 0.000 0.262 716 R C -1.952 174.356 176.300 0.014 0.000 1.112 716 R CA -0.855 55.248 56.100 0.005 0.000 0.976 716 R CB 1.601 31.900 30.300 -0.003 0.000 1.261 716 R HN 0.210 nan 8.270 nan 0.000 0.453 717 V N 1.944 121.868 119.914 0.015 0.000 2.305 717 V HA 0.247 4.367 4.120 -0.000 0.000 0.275 717 V C -1.947 174.154 176.094 0.012 0.000 1.020 717 V CA -1.689 60.624 62.300 0.021 0.000 0.811 717 V CB 1.235 33.076 31.823 0.029 0.000 1.031 717 V HN 0.698 nan 8.190 nan 0.000 0.439 718 P HA -0.180 nan 4.420 nan 0.000 0.215 718 P C 0.949 178.251 177.300 0.004 0.000 1.157 718 P CA 1.465 64.568 63.100 0.006 0.000 0.874 718 P CB 0.141 31.846 31.700 0.008 0.000 0.790 719 D N -1.789 118.616 120.400 0.008 0.000 2.338 719 D HA -0.029 4.611 4.640 -0.000 0.000 0.239 719 D C 0.252 176.549 176.300 -0.004 0.000 1.095 719 D CA 0.388 54.390 54.000 0.003 0.000 0.888 719 D CB -0.349 40.456 40.800 0.007 0.000 0.899 719 D HN 0.042 nan 8.370 nan 0.000 0.525 720 R N 0.974 121.471 120.500 -0.005 0.000 2.502 720 R HA 0.289 4.629 4.340 -0.000 0.000 0.300 720 R C -0.251 176.040 176.300 -0.016 0.000 0.984 720 R CA -0.480 55.611 56.100 -0.016 0.000 0.882 720 R CB 1.271 31.563 30.300 -0.014 0.000 1.180 720 R HN 0.192 nan 8.270 nan 0.000 0.444 721 E N 2.038 122.228 120.200 -0.017 0.000 2.384 721 E HA -0.017 4.333 4.350 -0.000 0.000 0.266 721 E C 0.108 176.701 176.600 -0.013 0.000 1.012 721 E CA -0.371 56.025 56.400 -0.007 0.000 0.901 721 E CB 0.954 30.658 29.700 0.008 0.000 0.967 721 E HN 0.182 nan 8.360 nan 0.000 0.435 722 L N 4.019 125.220 121.223 -0.037 0.000 2.485 722 L HA -0.121 4.219 4.340 -0.000 0.000 0.275 722 L C -0.033 176.820 176.870 -0.030 0.000 1.207 722 L CA 0.788 55.550 54.840 -0.131 0.000 0.855 722 L CB -0.368 41.544 42.059 -0.245 0.000 1.114 722 L HN 0.746 nan 8.230 nan 0.000 0.485 723 Y N 0.942 121.271 120.300 0.047 0.000 4.893 723 Y HA -0.283 4.266 4.550 -0.000 0.000 0.257 723 Y C 1.377 177.281 175.900 0.007 0.000 0.958 723 Y CA 0.463 58.586 58.100 0.038 0.000 1.897 723 Y CB -1.896 36.581 38.460 0.027 0.000 1.352 723 Y HN 0.896 nan 8.280 nan 0.000 0.499 724 G N 0.788 109.651 108.800 0.105 0.000 2.630 724 G HA2 0.284 4.244 3.960 -0.000 0.000 0.236 724 G HA3 0.284 4.244 3.960 -0.000 0.000 0.236 724 G C 0.068 174.955 174.900 -0.022 0.000 1.248 724 G CA 0.484 45.600 45.100 0.027 0.000 0.844 724 G HN 0.224 nan 8.290 nan 0.000 0.588 725 S N -0.883 114.775 115.700 -0.070 0.000 2.617 725 S HA 0.534 5.003 4.470 -0.000 0.000 0.283 725 S C 1.431 175.796 174.600 -0.393 0.000 1.189 725 S CA 0.056 58.175 58.200 -0.135 0.000 1.036 725 S CB 1.328 64.493 63.200 -0.057 0.000 1.014 725 S HN 0.897 nan 8.310 nan 0.000 0.522 726 G N 1.148 109.426 108.800 -0.871 0.000 2.985 726 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.209 726 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.209 726 G C 1.376 175.591 174.900 -1.140 0.000 1.165 726 G CA 0.498 44.514 45.100 -1.807 0.000 0.776 726 G HN 0.869 nan 8.290 nan 0.000 0.541 727 S N 1.574 117.028 115.700 -0.410 0.000 2.465 727 S HA -0.167 4.303 4.470 -0.000 0.000 0.241 727 S C 1.641 176.285 174.600 0.074 0.000 1.000 727 S CA 1.522 59.813 58.200 0.152 0.000 0.964 727 S CB -0.205 63.160 63.200 0.276 0.000 0.763 727 S HN 0.553 nan 8.310 nan 0.000 0.512 728 D N 0.496 120.853 120.400 -0.071 0.000 2.339 728 D HA 0.118 4.757 4.640 -0.000 0.000 0.217 728 D C 0.332 176.598 176.300 -0.055 0.000 1.050 728 D CA -0.216 53.758 54.000 -0.042 0.000 0.856 728 D CB -0.164 40.601 40.800 -0.058 0.000 0.922 728 D HN 0.465 nan 8.370 nan 0.000 0.518 729 I N 1.786 122.314 120.570 -0.071 0.000 2.321 729 I HA 0.202 4.372 4.170 -0.000 0.000 0.291 729 I C -2.277 173.867 176.117 0.046 0.000 0.998 729 I CA -2.329 58.961 61.300 -0.017 0.000 1.227 729 I CB 1.502 39.507 38.000 0.008 0.000 1.368 729 I HN -0.405 nan 8.210 nan 0.000 0.466 730 P HA -0.055 nan 4.420 nan 0.000 0.259 730 P C 0.724 178.077 177.300 0.089 0.000 1.163 730 P CA 0.786 63.877 63.100 -0.016 0.000 0.760 730 P CB 0.314 31.905 31.700 -0.182 0.000 0.762 731 G N 2.724 111.562 108.800 0.062 0.000 2.198 731 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.260 731 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.260 731 G C 0.906 175.794 174.900 -0.020 0.000 1.025 731 G CA 0.108 45.224 45.100 0.028 0.000 0.769 731 G HN 0.615 nan 8.290 nan 0.000 0.507 732 W N -0.025 121.131 121.300 -0.241 0.000 2.358 732 W HA -0.023 4.637 4.660 -0.000 0.000 0.303 732 W C 1.697 178.211 176.519 -0.008 0.000 1.208 732 W CA 1.955 59.231 57.345 -0.115 0.000 1.274 732 W CB -0.102 29.346 29.460 -0.020 0.000 1.138 732 W HN 0.705 nan 8.180 nan 0.000 0.515 733 F N 0.463 120.462 119.950 0.082 0.000 2.746 733 F HA 0.387 4.914 4.527 -0.000 0.000 0.320 733 F C -0.472 175.356 175.800 0.047 0.000 1.097 733 F CA -0.410 57.603 58.000 0.021 0.000 1.195 733 F CB -0.713 38.346 39.000 0.098 0.000 1.056 733 F HN -0.120 nan 8.300 nan 0.000 0.562 734 E N -0.359 119.734 120.200 -0.178 0.000 2.401 734 E HA 0.193 4.543 4.350 -0.000 0.000 0.280 734 E C -1.502 174.921 176.600 -0.295 0.000 1.039 734 E CA -1.008 55.302 56.400 -0.149 0.000 0.814 734 E CB 1.332 31.032 29.700 -0.001 0.000 1.275 734 E HN 0.203 nan 8.360 nan 0.000 0.448 735 E N 1.436 121.325 120.200 -0.519 0.000 2.392 735 E HA 0.201 4.551 4.350 -0.000 0.000 0.264 735 E C -0.710 175.663 176.600 -0.378 0.000 1.024 735 E CA -0.489 55.507 56.400 -0.674 0.000 0.903 735 E CB 1.127 30.114 29.700 -1.187 0.000 0.963 735 E HN 0.348 nan 8.360 nan 0.000 0.432 736 V N 5.176 124.907 119.914 -0.304 0.000 2.686 736 V HA 0.247 4.367 4.120 -0.000 0.000 0.295 736 V C 0.626 176.574 176.094 -0.245 0.000 1.057 736 V CA -0.465 61.709 62.300 -0.210 0.000 1.012 736 V CB 1.147 32.901 31.823 -0.115 0.000 1.006 736 V HN 0.720 nan 8.190 nan 0.000 0.477 737 R N 0.000 120.399 120.500 -0.168 0.000 2.786 737 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 737 R CA 0.000 56.007 56.100 -0.155 0.000 0.921 737 R CB 0.000 30.228 30.300 -0.120 0.000 0.687 737 R HN 0.000 nan 8.270 nan 0.000 0.535