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 2wiv_1_B DATA FIRST_RESID 162 DATA SEQUENCE ASIDRELVPW SDPEFRNNPY PWYRRLQQDH PVHKLEDGTY LVSRYADVSH DATA SEQUENCE FAKLPIMSVE PGWADAGPWA VASDTALGSD PPHHTVLRRQ TNKWFTPKLV DATA SEQUENCE DGWVRTTREL VGDLLDGVEA GQVIEARRDL AVVPTHVTMA RVLQLPEDDA DATA SEQUENCE DAVMEAMFEA MLMQSAEPAD GDVDRAAVAF GYLSARVAEM LEDKRVNPGD DATA SEQUENCE GLADSLLDAA RAGEITESEA IATILVFYAV GHMAIGYLIA SGIELFARRP DATA SEQUENCE EVFTAFRNDE SARAAIINEM VRMDPPQLSF LRFPTEDVEI GGVLIEAGSP DATA SEQUENCE IRFMIGAANR DPEVFDDPDV FDHTRPPAAS RNLSFGLGPH SCAGQIISRA DATA SEQUENCE EATTVFAVLA ERYERIELAE EPTVAHNDFA RRYRKLPIVL S 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 162 A HA 0.000 nan 4.320 nan 0.000 0.244 162 A C 0.000 177.552 177.584 -0.054 0.000 1.274 162 A CA 0.000 52.013 52.037 -0.040 0.000 0.836 162 A CB 0.000 18.978 19.000 -0.036 0.000 0.831 163 S N 0.518 116.189 115.700 -0.049 0.000 2.356 163 S HA -0.126 4.343 4.470 -0.002 0.000 0.223 163 S C 1.822 176.378 174.600 -0.074 0.000 1.032 163 S CA 1.636 59.803 58.200 -0.055 0.000 1.005 163 S CB -0.446 62.730 63.200 -0.040 0.000 0.867 163 S HN 0.746 nan 8.310 nan 0.000 0.449 164 I N 3.018 123.548 120.570 -0.066 0.000 2.091 164 I HA -0.264 3.905 4.170 -0.002 0.000 0.239 164 I C 1.574 177.601 176.117 -0.150 0.000 1.061 164 I CA 1.767 63.009 61.300 -0.096 0.000 1.317 164 I CB -0.855 37.113 38.000 -0.054 0.000 1.031 164 I HN 0.081 nan 8.210 nan 0.000 0.401 165 D N 0.245 120.589 120.400 -0.092 0.000 2.160 165 D HA -0.303 4.336 4.640 -0.002 0.000 0.189 165 D C 2.364 178.499 176.300 -0.274 0.000 1.003 165 D CA 2.042 55.963 54.000 -0.131 0.000 0.846 165 D CB -0.493 40.280 40.800 -0.044 0.000 0.949 165 D HN 0.308 nan 8.370 nan 0.000 0.446 166 R N 0.891 121.259 120.500 -0.220 0.000 2.159 166 R HA -0.127 4.212 4.340 -0.002 0.000 0.237 166 R C 1.955 178.106 176.300 -0.249 0.000 1.131 166 R CA 1.558 57.500 56.100 -0.263 0.000 0.982 166 R CB -0.154 30.048 30.300 -0.163 0.000 0.868 166 R HN 0.307 nan 8.270 nan 0.000 0.453 167 E N -0.371 119.724 120.200 -0.175 0.000 2.112 167 E HA -0.123 4.225 4.350 -0.002 0.000 0.190 167 E C 1.628 178.190 176.600 -0.063 0.000 0.979 167 E CA 0.929 57.275 56.400 -0.089 0.000 0.814 167 E CB 0.062 29.716 29.700 -0.077 0.000 0.762 167 E HN 0.416 nan 8.360 nan 0.000 0.460 168 L N 0.234 121.330 121.223 -0.212 0.000 2.102 168 L HA 0.022 4.361 4.340 -0.002 0.000 0.202 168 L C 0.942 177.633 176.870 -0.299 0.000 1.076 168 L CA 0.464 55.186 54.840 -0.197 0.000 0.761 168 L CB 0.575 42.385 42.059 -0.416 0.000 0.921 168 L HN 0.074 nan 8.230 nan 0.000 0.444 169 V N -3.196 116.280 119.914 -0.729 0.000 2.554 169 V HA 0.314 4.433 4.120 -0.002 0.000 0.258 169 V C -2.663 172.366 176.094 -1.775 0.000 0.919 169 V CA -1.456 59.985 62.300 -1.432 0.000 0.910 169 V CB 0.406 31.230 31.823 -1.665 0.000 1.100 169 V HN -0.026 nan 8.190 nan 0.000 0.491 170 P HA 0.101 nan 4.420 nan 0.000 0.249 170 P C 0.687 177.311 177.300 -1.126 0.000 1.737 170 P CA 0.055 62.510 63.100 -1.074 0.000 1.128 170 P CB -0.126 31.136 31.700 -0.730 0.000 1.942 171 W N 1.603 122.468 121.300 -0.725 0.000 2.308 171 W HA -0.179 4.478 4.660 -0.004 0.000 0.301 171 W C 2.228 178.642 176.519 -0.176 0.000 1.220 171 W CA 0.942 58.026 57.345 -0.434 0.000 1.240 171 W CB -1.266 28.066 29.460 -0.213 0.000 1.142 171 W HN 0.190 nan 8.180 nan 0.000 0.521 172 S N -1.076 114.643 115.700 0.033 0.000 2.558 172 S HA -0.055 4.413 4.470 -0.002 0.000 0.217 172 S C 0.095 174.686 174.600 -0.016 0.000 0.975 172 S CA -0.063 58.153 58.200 0.028 0.000 0.912 172 S CB -0.428 62.778 63.200 0.011 0.000 0.776 172 S HN 0.122 nan 8.310 nan 0.000 0.526 173 D N 1.826 122.166 120.400 -0.101 0.000 2.458 173 D HA 0.080 4.718 4.640 -0.002 0.000 0.243 173 D C -1.648 174.648 176.300 -0.006 0.000 1.146 173 D CA -1.534 52.417 54.000 -0.082 0.000 0.877 173 D CB 0.998 41.687 40.800 -0.186 0.000 1.176 173 D HN -0.040 nan 8.370 nan 0.000 0.461 174 P HA -0.169 nan 4.420 nan 0.000 0.216 174 P C 0.851 178.180 177.300 0.047 0.000 1.153 174 P CA 1.038 64.161 63.100 0.038 0.000 0.858 174 P CB 0.208 31.932 31.700 0.039 0.000 0.789 175 E N -1.574 118.669 120.200 0.072 0.000 2.107 175 E HA -0.129 4.220 4.350 -0.002 0.000 0.191 175 E C 1.871 178.509 176.600 0.063 0.000 0.982 175 E CA 0.806 57.290 56.400 0.140 0.000 0.809 175 E CB -0.963 28.915 29.700 0.297 0.000 0.756 175 E HN 0.324 nan 8.360 nan 0.000 0.459 176 F N 1.893 121.603 119.950 -0.400 0.000 2.186 176 F HA -0.104 4.422 4.527 -0.001 0.000 0.299 176 F C 2.324 177.892 175.800 -0.387 0.000 1.090 176 F CA 1.257 58.767 58.000 -0.817 0.000 1.307 176 F CB 0.138 38.363 39.000 -1.292 0.000 1.019 176 F HN -0.143 nan 8.300 nan 0.000 0.489 177 R N -0.012 120.430 120.500 -0.098 0.000 2.075 177 R HA -0.189 4.149 4.340 -0.002 0.000 0.232 177 R C 2.025 178.278 176.300 -0.079 0.000 1.126 177 R CA 1.616 57.682 56.100 -0.057 0.000 0.963 177 R CB -0.738 29.603 30.300 0.070 0.000 0.858 177 R HN 0.322 nan 8.270 nan 0.000 0.435 178 N N 0.549 119.243 118.700 -0.011 0.000 2.188 178 N HA -0.157 4.582 4.740 -0.002 0.000 0.184 178 N C -0.203 175.289 175.510 -0.030 0.000 1.018 178 N CA 1.078 54.172 53.050 0.073 0.000 0.858 178 N CB 0.167 38.705 38.487 0.084 0.000 0.989 178 N HN -0.004 nan 8.380 nan 0.000 0.426 179 N N -1.405 117.225 118.700 -0.118 0.000 2.793 179 N HA 0.198 4.937 4.740 -0.002 0.000 0.251 179 N C -2.677 172.662 175.510 -0.285 0.000 1.308 179 N CA -1.370 51.610 53.050 -0.116 0.000 0.781 179 N CB 1.320 39.842 38.487 0.058 0.000 1.439 179 N HN -0.050 nan 8.380 nan 0.000 0.562 180 P HA -0.011 nan 4.420 nan 0.000 0.236 180 P C 0.803 177.535 177.300 -0.946 0.000 1.177 180 P CA 0.528 62.809 63.100 -1.366 0.000 0.773 180 P CB 0.153 30.480 31.700 -2.288 0.000 0.878 181 Y N 1.093 121.145 120.300 -0.414 0.000 2.207 181 Y HA -0.117 4.432 4.550 -0.001 0.000 0.287 181 Y C -0.186 175.711 175.900 -0.004 0.000 1.156 181 Y CA 1.890 59.893 58.100 -0.161 0.000 1.182 181 Y CB -2.509 35.937 38.460 -0.024 0.000 0.979 181 Y HN 0.186 nan 8.280 nan 0.000 0.521 182 P HA -0.190 nan 4.420 nan 0.000 0.216 182 P C 1.443 178.735 177.300 -0.013 0.000 1.153 182 P CA 1.689 64.778 63.100 -0.019 0.000 0.848 182 P CB -0.170 31.398 31.700 -0.219 0.000 0.787 183 W N -1.562 119.721 121.300 -0.028 0.000 2.358 183 W HA -0.169 4.490 4.660 -0.003 0.000 0.303 183 W C 2.082 178.688 176.519 0.145 0.000 1.208 183 W CA 1.036 58.412 57.345 0.051 0.000 1.274 183 W CB -1.245 28.308 29.460 0.155 0.000 1.138 183 W HN 0.042 nan 8.180 nan 0.000 0.515 184 Y N 0.476 120.937 120.300 0.267 0.000 2.224 184 Y HA -0.180 4.368 4.550 -0.002 0.000 0.289 184 Y C 2.512 178.504 175.900 0.153 0.000 1.146 184 Y CA 0.675 58.877 58.100 0.170 0.000 1.182 184 Y CB -1.331 37.197 38.460 0.115 0.000 0.983 184 Y HN -0.019 nan 8.280 nan 0.000 0.524 185 R N -0.236 120.444 120.500 0.300 0.000 2.083 185 R HA -0.207 4.132 4.340 -0.002 0.000 0.237 185 R C 2.460 178.846 176.300 0.144 0.000 1.137 185 R CA 1.687 57.902 56.100 0.191 0.000 0.951 185 R CB -0.350 30.024 30.300 0.124 0.000 0.851 185 R HN 0.272 nan 8.270 nan 0.000 0.434 186 R N 0.839 121.416 120.500 0.128 0.000 2.075 186 R HA -0.129 4.209 4.340 -0.002 0.000 0.232 186 R C 2.352 178.738 176.300 0.145 0.000 1.126 186 R CA 1.101 57.263 56.100 0.103 0.000 0.963 186 R CB -0.275 30.066 30.300 0.068 0.000 0.858 186 R HN 0.125 nan 8.270 nan 0.000 0.435 187 L N 1.419 122.750 121.223 0.180 0.000 2.012 187 L HA -0.220 4.119 4.340 -0.002 0.000 0.210 187 L C 2.437 179.399 176.870 0.154 0.000 1.073 187 L CA 1.975 56.918 54.840 0.171 0.000 0.748 187 L CB -0.603 41.559 42.059 0.173 0.000 0.891 187 L HN 0.259 nan 8.230 nan 0.000 0.431 188 Q N -1.160 118.728 119.800 0.146 0.000 2.119 188 Q HA -0.272 4.066 4.340 -0.002 0.000 0.201 188 Q C 2.303 178.357 176.000 0.090 0.000 0.972 188 Q CA 1.943 57.818 55.803 0.120 0.000 0.847 188 Q CB -0.121 28.699 28.738 0.137 0.000 0.903 188 Q HN 0.764 nan 8.270 nan 0.000 0.433 189 Q N -0.371 119.474 119.800 0.075 0.000 2.020 189 Q HA -0.149 4.190 4.340 -0.002 0.000 0.198 189 Q C 0.885 176.871 176.000 -0.023 0.000 0.974 189 Q CA 1.712 57.535 55.803 0.033 0.000 0.829 189 Q CB 0.255 29.012 28.738 0.032 0.000 0.894 189 Q HN 0.367 nan 8.270 nan 0.000 0.433 190 D N -1.004 119.357 120.400 -0.066 0.000 2.338 190 D HA 0.014 4.653 4.640 -0.002 0.000 0.208 190 D C 0.182 176.181 176.300 -0.501 0.000 0.997 190 D CA 0.688 54.507 54.000 -0.300 0.000 0.880 190 D CB 0.414 40.980 40.800 -0.390 0.000 0.980 190 D HN 0.347 nan 8.370 nan 0.000 0.509 191 H N 0.018 119.110 119.070 0.037 0.000 2.616 191 H HA 0.168 4.723 4.556 -0.001 0.000 0.229 191 H C -1.759 173.619 175.328 0.084 0.000 1.418 191 H CA -0.964 55.119 56.048 0.060 0.000 1.248 191 H CB 1.532 31.294 29.762 0.001 0.000 1.822 191 H HN 0.061 nan 8.280 nan 0.000 0.522 192 P HA -0.066 nan 4.420 nan 0.000 0.221 192 P C 0.589 177.956 177.300 0.112 0.000 1.150 192 P CA 0.606 63.774 63.100 0.113 0.000 0.800 192 P CB 0.878 32.628 31.700 0.084 0.000 0.787 193 V N 0.951 120.939 119.914 0.124 0.000 2.325 193 V HA 0.278 4.396 4.120 -0.002 0.000 0.280 193 V C -0.734 175.474 176.094 0.190 0.000 1.016 193 V CA -0.613 61.756 62.300 0.115 0.000 0.818 193 V CB 0.796 32.645 31.823 0.042 0.000 1.019 193 V HN 0.102 nan 8.190 nan 0.000 0.434 194 H N 3.670 122.788 119.070 0.080 0.000 2.589 194 H HA 0.483 5.037 4.556 -0.003 0.000 0.335 194 H C -0.353 174.930 175.328 -0.074 0.000 1.019 194 H CA -0.556 55.512 56.048 0.033 0.000 1.213 194 H CB 1.436 31.208 29.762 0.017 0.000 1.472 194 H HN 0.515 nan 8.280 nan 0.000 0.508 195 K N 6.339 126.254 120.400 -0.808 0.000 2.284 195 K HA 0.221 4.540 4.320 -0.002 0.000 0.287 195 K C -0.424 175.689 176.600 -0.811 0.000 1.081 195 K CA -0.434 55.328 56.287 -0.873 0.000 0.910 195 K CB 0.347 32.354 32.500 -0.821 0.000 1.088 195 K HN 0.623 nan 8.250 nan 0.000 0.478 196 L N 3.019 123.956 121.223 -0.477 0.000 2.464 196 L HA 0.043 4.382 4.340 -0.002 0.000 0.264 196 L C 1.858 178.599 176.870 -0.216 0.000 1.199 196 L CA 0.035 54.746 54.840 -0.215 0.000 0.818 196 L CB 0.539 42.580 42.059 -0.031 0.000 1.102 196 L HN 0.788 nan 8.230 nan 0.000 0.473 197 E N 0.879 121.009 120.200 -0.116 0.000 2.114 197 E HA -0.293 4.056 4.350 -0.002 0.000 0.199 197 E C 1.193 177.731 176.600 -0.104 0.000 1.008 197 E CA 2.091 58.431 56.400 -0.101 0.000 0.810 197 E CB 0.125 29.791 29.700 -0.057 0.000 0.739 197 E HN 0.860 nan 8.360 nan 0.000 0.456 198 D N -1.876 118.470 120.400 -0.090 0.000 2.363 198 D HA -0.004 4.635 4.640 -0.002 0.000 0.220 198 D C 1.247 177.481 176.300 -0.110 0.000 0.994 198 D CA 1.005 54.955 54.000 -0.084 0.000 0.890 198 D CB 0.312 41.071 40.800 -0.069 0.000 0.906 198 D HN 0.349 nan 8.370 nan 0.000 0.530 199 G N -1.063 107.630 108.800 -0.177 0.000 2.201 199 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.212 199 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.212 199 G C 0.351 175.084 174.900 -0.278 0.000 0.994 199 G CA 0.082 45.049 45.100 -0.221 0.000 0.644 199 G HN 0.434 nan 8.290 nan 0.000 0.508 200 T N 1.388 115.807 114.554 -0.226 0.000 2.870 200 T HA 0.463 4.812 4.350 -0.002 0.000 0.300 200 T C -0.222 174.302 174.700 -0.294 0.000 0.989 200 T CA 0.324 62.307 62.100 -0.196 0.000 1.139 200 T CB 0.743 69.517 68.868 -0.157 0.000 0.920 200 T HN 0.214 nan 8.240 nan 0.000 0.537 201 Y N 2.409 122.585 120.300 -0.206 0.000 2.350 201 Y HA 0.373 4.923 4.550 -0.001 0.000 0.340 201 Y C 0.516 176.279 175.900 -0.229 0.000 1.006 201 Y CA -0.916 57.058 58.100 -0.209 0.000 1.166 201 Y CB 0.574 38.887 38.460 -0.246 0.000 1.168 201 Y HN 0.380 nan 8.280 nan 0.000 0.502 202 L N 5.013 126.243 121.223 0.012 0.000 2.281 202 L HA 0.416 4.755 4.340 -0.002 0.000 0.285 202 L C -0.664 176.194 176.870 -0.021 0.000 1.074 202 L CA -0.731 54.114 54.840 0.009 0.000 0.817 202 L CB 0.567 42.715 42.059 0.149 0.000 1.168 202 L HN 0.342 nan 8.230 nan 0.000 0.434 203 V N 2.595 122.435 119.914 -0.124 0.000 2.376 203 V HA 0.206 4.324 4.120 -0.002 0.000 0.287 203 V C 0.548 176.651 176.094 0.015 0.000 1.015 203 V CA -0.081 62.180 62.300 -0.065 0.000 0.834 203 V CB 1.614 33.338 31.823 -0.166 0.000 1.001 203 V HN 0.954 nan 8.190 nan 0.000 0.428 204 S N 3.456 119.188 115.700 0.053 0.000 2.604 204 S HA 0.285 4.754 4.470 -0.002 0.000 0.235 204 S C 0.673 175.331 174.600 0.097 0.000 1.043 204 S CA -0.471 57.753 58.200 0.040 0.000 0.997 204 S CB 0.195 63.404 63.200 0.016 0.000 0.956 204 S HN 0.594 nan 8.310 nan 0.000 0.535 205 R N 0.886 121.465 120.500 0.132 0.000 2.489 205 R HA 0.224 4.563 4.340 -0.002 0.000 0.287 205 R C 0.695 177.125 176.300 0.216 0.000 1.053 205 R CA -0.172 56.033 56.100 0.174 0.000 1.036 205 R CB 0.171 30.570 30.300 0.164 0.000 0.966 205 R HN 0.355 nan 8.270 nan 0.000 0.432 206 Y N 3.202 123.577 120.300 0.126 0.000 2.102 206 Y HA -0.390 4.158 4.550 -0.002 0.000 0.280 206 Y C 2.106 178.077 175.900 0.118 0.000 1.178 206 Y CA 2.334 60.511 58.100 0.129 0.000 1.146 206 Y CB -0.048 38.480 38.460 0.112 0.000 0.968 206 Y HN 0.809 nan 8.280 nan 0.000 0.504 207 A N 0.108 123.135 122.820 0.345 0.000 1.883 207 A HA -0.243 4.076 4.320 -0.002 0.000 0.217 207 A C 1.957 179.683 177.584 0.237 0.000 1.186 207 A CA 2.143 54.332 52.037 0.253 0.000 0.624 207 A CB -0.908 18.200 19.000 0.179 0.000 0.822 207 A HN 0.576 nan 8.150 nan 0.000 0.444 208 D N -0.303 120.271 120.400 0.290 0.000 2.117 208 D HA -0.098 4.541 4.640 -0.002 0.000 0.197 208 D C 2.126 178.679 176.300 0.421 0.000 0.987 208 D CA 1.535 55.815 54.000 0.466 0.000 0.829 208 D CB -0.529 40.498 40.800 0.377 0.000 0.961 208 D HN 0.246 nan 8.370 nan 0.000 0.460 209 V N 0.883 120.926 119.914 0.215 0.000 2.307 209 V HA -0.208 3.911 4.120 -0.002 0.000 0.245 209 V C 2.604 178.625 176.094 -0.122 0.000 1.045 209 V CA 1.512 63.847 62.300 0.057 0.000 1.024 209 V CB -0.656 31.159 31.823 -0.014 0.000 0.651 209 V HN 0.122 nan 8.190 nan 0.000 0.449 210 S N -0.854 114.750 115.700 -0.159 0.000 2.368 210 S HA -0.329 4.140 4.470 -0.002 0.000 0.226 210 S C 2.016 176.566 174.600 -0.083 0.000 1.044 210 S CA 2.525 60.631 58.200 -0.157 0.000 1.062 210 S CB -0.393 62.762 63.200 -0.074 0.000 0.931 210 S HN 0.850 nan 8.310 nan 0.000 0.440 211 H N -0.320 118.671 119.070 -0.133 0.000 2.355 211 H HA 0.146 4.700 4.556 -0.002 0.000 0.303 211 H C 1.696 176.821 175.328 -0.339 0.000 1.061 211 H CA 1.484 57.368 56.048 -0.274 0.000 1.368 211 H CB -0.393 29.111 29.762 -0.431 0.000 1.412 211 H HN 0.382 nan 8.280 nan 0.000 0.523 212 F N 0.314 120.187 119.950 -0.129 0.000 2.234 212 F HA 0.141 4.667 4.527 -0.002 0.000 0.296 212 F C 2.727 178.386 175.800 -0.234 0.000 1.089 212 F CA 0.930 58.867 58.000 -0.105 0.000 1.343 212 F CB -0.711 38.405 39.000 0.194 0.000 1.040 212 F HN 0.324 nan 8.300 nan 0.000 0.498 213 A N 0.832 123.397 122.820 -0.426 0.000 2.019 213 A HA -0.205 4.114 4.320 -0.002 0.000 0.219 213 A C 2.060 179.494 177.584 -0.249 0.000 1.164 213 A CA 1.784 53.324 52.037 -0.829 0.000 0.644 213 A CB -0.756 17.537 19.000 -1.178 0.000 0.805 213 A HN 0.522 nan 8.150 nan 0.000 0.449 214 K N -0.400 119.881 120.400 -0.199 0.000 2.426 214 K HA 0.294 4.613 4.320 -0.002 0.000 0.193 214 K C 0.131 176.673 176.600 -0.096 0.000 1.028 214 K CA -0.180 56.034 56.287 -0.121 0.000 1.047 214 K CB -0.405 32.021 32.500 -0.124 0.000 0.821 214 K HN 0.363 nan 8.250 nan 0.000 0.513 215 L N 2.357 123.513 121.223 -0.112 0.000 2.514 215 L HA 0.024 4.362 4.340 -0.002 0.000 0.280 215 L C -1.469 175.401 176.870 -0.001 0.000 1.223 215 L CA -1.351 53.445 54.840 -0.074 0.000 0.864 215 L CB 0.271 42.296 42.059 -0.057 0.000 1.118 215 L HN -0.029 nan 8.230 nan 0.000 0.494 216 P HA -0.158 nan 4.420 nan 0.000 0.220 216 P C 1.526 178.859 177.300 0.055 0.000 1.148 216 P CA 1.137 64.253 63.100 0.025 0.000 0.803 216 P CB 0.033 31.744 31.700 0.018 0.000 0.782 217 I N -5.911 114.697 120.570 0.063 0.000 2.756 217 I HA -0.020 4.149 4.170 -0.002 0.000 0.262 217 I C 0.663 176.847 176.117 0.112 0.000 1.225 217 I CA 0.812 62.162 61.300 0.084 0.000 1.472 217 I CB -0.798 37.254 38.000 0.086 0.000 1.094 217 I HN -0.194 nan 8.210 nan 0.000 0.454 218 M N 2.645 122.318 119.600 0.122 0.000 2.341 218 M HA 0.194 4.673 4.480 -0.002 0.000 0.336 218 M C 0.311 176.712 176.300 0.168 0.000 1.489 218 M CA 0.460 55.859 55.300 0.164 0.000 1.278 218 M CB -0.044 32.666 32.600 0.184 0.000 1.657 218 M HN 0.227 nan 8.290 nan 0.000 0.455 219 S N 2.358 118.175 115.700 0.195 0.000 2.586 219 S HA 0.436 4.905 4.470 -0.002 0.000 0.274 219 S C 0.925 175.674 174.600 0.248 0.000 1.281 219 S CA -0.791 57.527 58.200 0.196 0.000 1.035 219 S CB 0.938 64.241 63.200 0.172 0.000 0.962 219 S HN 0.591 nan 8.310 nan 0.000 0.512 220 V N 1.824 121.842 119.914 0.173 0.000 3.483 220 V HA 0.404 4.523 4.120 -0.002 0.000 0.301 220 V C 1.244 177.481 176.094 0.238 0.000 1.389 220 V CA 0.261 62.679 62.300 0.196 0.000 1.101 220 V CB -0.732 31.068 31.823 -0.039 0.000 0.971 220 V HN 0.830 nan 8.190 nan 0.000 0.434 221 E N 1.532 121.816 120.200 0.140 0.000 2.060 221 E HA 0.008 4.356 4.350 -0.002 0.000 0.189 221 E C -0.507 176.054 176.600 -0.065 0.000 0.974 221 E CA 1.232 57.680 56.400 0.080 0.000 0.808 221 E CB -0.838 28.900 29.700 0.062 0.000 0.768 221 E HN 0.536 nan 8.360 nan 0.000 0.453 222 P HA -0.128 nan 4.420 nan 0.000 0.216 222 P C 1.347 178.264 177.300 -0.640 0.000 1.153 222 P CA 1.652 64.420 63.100 -0.555 0.000 0.848 222 P CB -0.168 30.952 31.700 -0.967 0.000 0.787 223 G N -1.311 107.000 108.800 -0.816 0.000 2.414 223 G HA2 -0.212 3.746 3.960 -0.002 0.000 0.215 223 G HA3 -0.212 3.746 3.960 -0.002 0.000 0.215 223 G C 1.207 175.896 174.900 -0.351 0.000 1.188 223 G CA 0.434 45.221 45.100 -0.523 0.000 0.783 223 G HN 0.240 nan 8.290 nan 0.000 0.537 224 W N 1.169 122.424 121.300 -0.076 0.000 2.342 224 W HA 0.097 4.756 4.660 -0.001 0.000 0.297 224 W C 3.016 179.508 176.519 -0.045 0.000 1.213 224 W CA 0.840 58.160 57.345 -0.043 0.000 1.251 224 W CB -0.143 29.312 29.460 -0.008 0.000 1.136 224 W HN 0.272 nan 8.180 nan 0.000 0.526 225 A N -0.280 122.615 122.820 0.125 0.000 1.978 225 A HA -0.214 4.105 4.320 -0.002 0.000 0.220 225 A C 1.539 179.128 177.584 0.009 0.000 1.170 225 A CA 2.049 54.117 52.037 0.052 0.000 0.636 225 A CB -0.574 18.422 19.000 -0.006 0.000 0.810 225 A HN 0.136 nan 8.150 nan 0.000 0.448 226 D N -1.030 119.343 120.400 -0.045 0.000 2.340 226 D HA 0.344 4.982 4.640 -0.002 0.000 0.217 226 D C 1.147 177.430 176.300 -0.028 0.000 1.081 226 D CA 0.719 54.685 54.000 -0.057 0.000 0.842 226 D CB 0.269 41.000 40.800 -0.115 0.000 0.934 226 D HN 0.354 nan 8.370 nan 0.000 0.511 227 A N -0.248 122.589 122.820 0.028 0.000 2.370 227 A HA 0.532 4.851 4.320 -0.002 0.000 0.238 227 A C 1.512 179.173 177.584 0.129 0.000 1.289 227 A CA 0.599 52.677 52.037 0.069 0.000 0.885 227 A CB -0.297 18.786 19.000 0.138 0.000 0.961 227 A HN 0.245 nan 8.150 nan 0.000 0.499 228 G N 0.648 109.490 108.800 0.070 0.000 2.596 228 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.304 228 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.304 228 G C -0.720 174.195 174.900 0.025 0.000 1.189 228 G CA 0.458 45.588 45.100 0.050 0.000 0.986 228 G HN 0.336 nan 8.290 nan 0.000 0.548 229 P HA -0.058 nan 4.420 nan 0.000 0.217 229 P C 1.274 178.263 177.300 -0.517 0.000 1.148 229 P CA 2.014 65.022 63.100 -0.153 0.000 0.828 229 P CB -0.132 31.576 31.700 0.014 0.000 0.783 230 W N -0.590 120.525 121.300 -0.309 0.000 3.077 230 W HA 0.222 4.880 4.660 -0.003 0.000 0.245 230 W C 2.060 178.520 176.519 -0.098 0.000 1.316 230 W CA 0.220 57.388 57.345 -0.294 0.000 1.537 230 W CB -0.419 29.140 29.460 0.165 0.000 1.131 230 W HN -0.085 nan 8.180 nan 0.000 0.695 231 A N -0.329 122.565 122.820 0.124 0.000 2.172 231 A HA -0.144 4.175 4.320 -0.002 0.000 0.216 231 A C 1.927 179.524 177.584 0.022 0.000 1.154 231 A CA 1.378 53.487 52.037 0.119 0.000 0.701 231 A CB -0.767 18.269 19.000 0.060 0.000 0.789 231 A HN 0.197 nan 8.150 nan 0.000 0.465 232 V N -0.134 119.710 119.914 -0.117 0.000 2.469 232 V HA -0.247 3.872 4.120 -0.002 0.000 0.251 232 V C 2.627 178.687 176.094 -0.057 0.000 1.064 232 V CA 2.253 64.480 62.300 -0.122 0.000 1.066 232 V CB -0.735 30.937 31.823 -0.252 0.000 0.667 232 V HN 0.615 nan 8.190 nan 0.000 0.461 233 A N -0.723 122.067 122.820 -0.050 0.000 2.024 233 A HA -0.175 4.144 4.320 -0.002 0.000 0.220 233 A C 2.375 179.865 177.584 -0.157 0.000 1.164 233 A CA 2.066 53.969 52.037 -0.223 0.000 0.643 233 A CB -0.731 17.767 19.000 -0.838 0.000 0.806 233 A HN 0.618 nan 8.150 nan 0.000 0.451 234 S N 0.161 115.863 115.700 0.003 0.000 2.442 234 S HA -0.101 4.368 4.470 -0.002 0.000 0.236 234 S C 0.771 175.404 174.600 0.055 0.000 1.007 234 S CA 1.151 59.390 58.200 0.065 0.000 0.965 234 S CB -0.210 63.049 63.200 0.098 0.000 0.773 234 S HN 0.571 nan 8.310 nan 0.000 0.504 235 D N 1.775 122.194 120.400 0.032 0.000 2.395 235 D HA 0.137 4.776 4.640 -0.002 0.000 0.226 235 D C 0.683 177.015 176.300 0.053 0.000 1.146 235 D CA 0.219 54.250 54.000 0.051 0.000 0.830 235 D CB 0.338 41.160 40.800 0.038 0.000 0.958 235 D HN 0.511 nan 8.370 nan 0.000 0.501 236 T N -4.823 109.754 114.554 0.037 0.000 2.864 236 T HA 0.582 4.931 4.350 -0.002 0.000 0.289 236 T C 1.336 176.083 174.700 0.077 0.000 1.082 236 T CA -0.369 61.762 62.100 0.053 0.000 1.009 236 T CB 1.812 70.707 68.868 0.046 0.000 1.234 236 T HN -0.208 nan 8.240 nan 0.000 0.526 237 A N 0.210 123.096 122.820 0.110 0.000 1.978 237 A HA 0.010 4.328 4.320 -0.002 0.000 0.220 237 A C 2.125 179.905 177.584 0.327 0.000 1.170 237 A CA 1.776 53.951 52.037 0.229 0.000 0.636 237 A CB -1.135 17.946 19.000 0.136 0.000 0.810 237 A HN 0.865 nan 8.150 nan 0.000 0.448 238 L N -0.604 120.675 121.223 0.093 0.000 2.127 238 L HA -0.034 4.304 4.340 -0.002 0.000 0.211 238 L C 1.834 178.588 176.870 -0.194 0.000 1.089 238 L CA 2.096 56.882 54.840 -0.089 0.000 0.757 238 L CB -0.377 41.467 42.059 -0.358 0.000 0.899 238 L HN 0.296 nan 8.230 nan 0.000 0.434 239 G N -1.954 106.764 108.800 -0.137 0.000 3.863 239 G HA2 0.291 4.249 3.960 -0.002 0.000 0.290 239 G HA3 0.291 4.249 3.960 -0.002 0.000 0.290 239 G C -0.261 174.731 174.900 0.153 0.000 1.018 239 G CA 0.072 45.186 45.100 0.023 0.000 0.824 239 G HN 0.247 nan 8.290 nan 0.000 0.507 240 S N 1.041 116.870 115.700 0.215 0.000 2.561 240 S HA 0.437 4.906 4.470 -0.002 0.000 0.303 240 S C -1.174 173.617 174.600 0.319 0.000 1.110 240 S CA -0.748 57.605 58.200 0.254 0.000 1.034 240 S CB 2.127 65.482 63.200 0.258 0.000 1.010 240 S HN 0.184 nan 8.310 nan 0.000 0.482 241 D N 3.316 123.857 120.400 0.235 0.000 2.344 241 D HA 0.308 4.947 4.640 -0.002 0.000 0.244 241 D C -2.319 174.100 176.300 0.198 0.000 1.134 241 D CA -1.396 52.721 54.000 0.196 0.000 0.930 241 D CB 0.256 41.144 40.800 0.147 0.000 1.175 241 D HN 0.159 nan 8.370 nan 0.000 0.437 242 P HA 0.048 nan 4.420 nan 0.000 0.268 242 P C -1.645 175.733 177.300 0.129 0.000 1.208 242 P CA -0.725 62.461 63.100 0.144 0.000 0.777 242 P CB 0.047 31.796 31.700 0.081 0.000 0.875 243 P HA -0.082 nan 4.420 nan 0.000 0.226 243 P C 1.199 178.600 177.300 0.168 0.000 1.161 243 P CA 1.242 64.419 63.100 0.128 0.000 0.804 243 P CB 0.030 31.793 31.700 0.106 0.000 0.829 244 H N -0.281 118.843 119.070 0.090 0.000 2.495 244 H HA -0.111 4.443 4.556 -0.002 0.000 0.287 244 H C 2.169 177.550 175.328 0.087 0.000 1.033 244 H CA 1.127 57.218 56.048 0.073 0.000 1.307 244 H CB -0.830 28.971 29.762 0.065 0.000 1.401 244 H HN 0.142 nan 8.280 nan 0.000 0.555 245 H N -0.171 118.900 119.070 0.002 0.000 2.357 245 H HA -0.148 4.406 4.556 -0.002 0.000 0.296 245 H C 1.239 176.504 175.328 -0.104 0.000 1.108 245 H CA 2.098 58.114 56.048 -0.053 0.000 1.273 245 H CB -0.107 29.651 29.762 -0.006 0.000 1.367 245 H HN 0.457 nan 8.280 nan 0.000 0.498 246 T N 0.783 115.269 114.554 -0.114 0.000 2.746 246 T HA -0.096 4.252 4.350 -0.002 0.000 0.267 246 T C 2.409 176.997 174.700 -0.187 0.000 1.039 246 T CA 1.413 63.425 62.100 -0.147 0.000 1.142 246 T CB -0.575 68.287 68.868 -0.010 0.000 0.866 246 T HN 0.167 nan 8.240 nan 0.000 0.444 247 V N 1.696 121.499 119.914 -0.185 0.000 2.295 247 V HA -0.133 3.986 4.120 -0.002 0.000 0.246 247 V C 2.555 178.497 176.094 -0.254 0.000 1.049 247 V CA 1.461 63.647 62.300 -0.190 0.000 1.024 247 V CB -0.853 30.872 31.823 -0.163 0.000 0.648 247 V HN 0.417 nan 8.190 nan 0.000 0.447 248 L N -0.690 120.296 121.223 -0.395 0.000 2.042 248 L HA -0.188 4.150 4.340 -0.002 0.000 0.210 248 L C 2.869 179.616 176.870 -0.204 0.000 1.076 248 L CA 1.470 56.140 54.840 -0.283 0.000 0.749 248 L CB -0.610 41.291 42.059 -0.264 0.000 0.893 248 L HN 0.214 nan 8.230 nan 0.000 0.432 249 R N -0.122 120.203 120.500 -0.291 0.000 2.092 249 R HA -0.111 4.228 4.340 -0.002 0.000 0.231 249 R C 2.223 178.476 176.300 -0.078 0.000 1.119 249 R CA 1.032 57.014 56.100 -0.197 0.000 0.970 249 R CB -0.668 29.432 30.300 -0.332 0.000 0.864 249 R HN 0.341 nan 8.270 nan 0.000 0.440 250 R N 0.743 121.189 120.500 -0.090 0.000 2.103 250 R HA -0.168 4.171 4.340 -0.002 0.000 0.242 250 R C 1.865 178.169 176.300 0.006 0.000 1.142 250 R CA 1.519 57.601 56.100 -0.031 0.000 0.960 250 R CB 0.041 30.317 30.300 -0.040 0.000 0.858 250 R HN 0.127 nan 8.270 nan 0.000 0.439 251 Q N -0.510 119.276 119.800 -0.024 0.000 2.124 251 Q HA -0.117 4.222 4.340 -0.002 0.000 0.202 251 Q C 2.035 178.037 176.000 0.002 0.000 0.977 251 Q CA 2.246 58.042 55.803 -0.012 0.000 0.850 251 Q CB -0.140 28.555 28.738 -0.071 0.000 0.901 251 Q HN 0.623 nan 8.270 nan 0.000 0.429 252 T N -2.662 111.881 114.554 -0.018 0.000 3.034 252 T HA 0.078 4.427 4.350 -0.002 0.000 0.248 252 T C 1.477 176.323 174.700 0.243 0.000 1.040 252 T CA 0.323 62.425 62.100 0.003 0.000 1.107 252 T CB -0.035 68.727 68.868 -0.176 0.000 0.932 252 T HN -0.012 nan 8.240 nan 0.000 0.474 253 N N 2.858 121.678 118.700 0.200 0.000 2.104 253 N HA -0.103 4.635 4.740 -0.002 0.000 0.190 253 N C 1.788 177.403 175.510 0.175 0.000 1.024 253 N CA 1.733 54.913 53.050 0.217 0.000 0.853 253 N CB -0.309 38.249 38.487 0.119 0.000 1.008 253 N HN 0.780 nan 8.380 nan 0.000 0.424 254 K N -1.157 119.312 120.400 0.115 0.000 2.362 254 K HA -0.092 4.227 4.320 -0.002 0.000 0.200 254 K C 1.261 177.804 176.600 -0.095 0.000 1.046 254 K CA 0.888 57.179 56.287 0.007 0.000 0.952 254 K CB -0.340 32.141 32.500 -0.032 0.000 0.753 254 K HN 0.210 nan 8.250 nan 0.000 0.466 255 W N -0.016 121.189 121.300 -0.159 0.000 3.077 255 W HA 0.229 4.888 4.660 -0.002 0.000 0.266 255 W C 0.140 176.490 176.519 -0.282 0.000 1.300 255 W CA -0.237 56.925 57.345 -0.304 0.000 1.586 255 W CB 0.348 29.384 29.460 -0.706 0.000 1.103 255 W HN -0.080 nan 8.180 nan 0.000 0.652 256 F N 0.436 120.619 119.950 0.389 0.000 2.879 256 F HA 0.214 4.740 4.527 -0.002 0.000 0.354 256 F C 1.040 176.955 175.800 0.192 0.000 1.291 256 F CA -1.052 57.165 58.000 0.361 0.000 1.238 256 F CB -0.986 38.201 39.000 0.311 0.000 1.005 256 F HN -0.380 nan 8.300 nan 0.000 0.508 257 T N -2.788 111.893 114.554 0.212 0.000 2.813 257 T HA 0.165 4.514 4.350 -0.002 0.000 0.297 257 T C -1.591 173.151 174.700 0.070 0.000 1.036 257 T CA -1.423 60.736 62.100 0.099 0.000 1.044 257 T CB 1.332 70.206 68.868 0.010 0.000 0.993 257 T HN -0.097 nan 8.240 nan 0.000 0.535 258 P HA -0.086 nan 4.420 nan 0.000 0.216 258 P C 1.435 178.712 177.300 -0.039 0.000 1.153 258 P CA 1.373 64.482 63.100 0.015 0.000 0.858 258 P CB 0.073 31.775 31.700 0.004 0.000 0.789 259 K N -0.929 119.424 120.400 -0.078 0.000 2.103 259 K HA -0.011 4.307 4.320 -0.002 0.000 0.204 259 K C 2.095 178.545 176.600 -0.250 0.000 1.052 259 K CA 0.975 57.181 56.287 -0.134 0.000 0.945 259 K CB -0.585 31.841 32.500 -0.123 0.000 0.722 259 K HN 0.177 nan 8.250 nan 0.000 0.443 260 L N 0.634 121.684 121.223 -0.289 0.000 2.017 260 L HA -0.181 4.158 4.340 -0.002 0.000 0.208 260 L C 2.383 178.732 176.870 -0.869 0.000 1.073 260 L CA 0.862 55.333 54.840 -0.615 0.000 0.745 260 L CB -0.582 41.260 42.059 -0.362 0.000 0.894 260 L HN -0.050 nan 8.230 nan 0.000 0.432 261 V N 0.022 119.787 119.914 -0.249 0.000 2.287 261 V HA -0.338 3.780 4.120 -0.002 0.000 0.248 261 V C 2.204 178.261 176.094 -0.062 0.000 1.053 261 V CA 2.029 64.347 62.300 0.029 0.000 1.027 261 V CB -0.590 31.370 31.823 0.229 0.000 0.646 261 V HN 0.467 nan 8.190 nan 0.000 0.447 262 D N 0.553 120.891 120.400 -0.103 0.000 2.157 262 D HA -0.202 4.437 4.640 -0.002 0.000 0.191 262 D C 2.133 178.361 176.300 -0.119 0.000 1.004 262 D CA 1.945 55.895 54.000 -0.083 0.000 0.854 262 D CB -0.653 40.092 40.800 -0.092 0.000 0.936 262 D HN 0.522 nan 8.370 nan 0.000 0.446 263 G N -0.221 108.401 108.800 -0.297 0.000 2.402 263 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.216 263 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.216 263 G C 1.586 176.448 174.900 -0.063 0.000 1.162 263 G CA 0.481 45.404 45.100 -0.296 0.000 0.777 263 G HN 0.352 nan 8.290 nan 0.000 0.539 264 W N 0.689 122.053 121.300 0.106 0.000 2.342 264 W HA -0.057 4.601 4.660 -0.002 0.000 0.297 264 W C 2.565 179.152 176.519 0.113 0.000 1.213 264 W CA 0.817 58.243 57.345 0.135 0.000 1.251 264 W CB -0.362 29.227 29.460 0.215 0.000 1.136 264 W HN 0.112 nan 8.180 nan 0.000 0.526 265 V N -0.791 119.294 119.914 0.284 0.000 3.510 265 V HA 0.096 4.215 4.120 -0.002 0.000 0.270 265 V C 1.868 178.047 176.094 0.142 0.000 1.201 265 V CA 0.793 63.211 62.300 0.196 0.000 1.166 265 V CB -0.696 31.219 31.823 0.152 0.000 0.825 265 V HN 0.175 nan 8.190 nan 0.000 0.484 266 R N 0.531 121.113 120.500 0.136 0.000 2.105 266 R HA -0.114 4.224 4.340 -0.002 0.000 0.239 266 R C 2.359 178.727 176.300 0.115 0.000 1.135 266 R CA 2.107 58.270 56.100 0.105 0.000 0.967 266 R CB -0.537 29.821 30.300 0.097 0.000 0.861 266 R HN 0.631 nan 8.270 nan 0.000 0.442 267 T N -0.214 114.428 114.554 0.146 0.000 2.777 267 T HA -0.102 4.247 4.350 -0.002 0.000 0.266 267 T C 1.719 176.484 174.700 0.109 0.000 1.040 267 T CA 1.833 64.010 62.100 0.130 0.000 1.141 267 T CB -0.242 68.716 68.868 0.149 0.000 0.868 267 T HN 0.365 nan 8.240 nan 0.000 0.444 268 T N 1.849 116.472 114.554 0.114 0.000 2.684 268 T HA -0.135 4.214 4.350 -0.002 0.000 0.267 268 T C 2.001 176.751 174.700 0.084 0.000 1.036 268 T CA 1.346 63.501 62.100 0.093 0.000 1.148 268 T CB -0.188 68.733 68.868 0.089 0.000 0.863 268 T HN 0.362 nan 8.240 nan 0.000 0.436 269 R N 1.195 121.748 120.500 0.087 0.000 2.066 269 R HA -0.094 4.245 4.340 -0.002 0.000 0.232 269 R C 2.317 178.663 176.300 0.077 0.000 1.131 269 R CA 1.575 57.725 56.100 0.083 0.000 0.955 269 R CB -0.171 30.177 30.300 0.081 0.000 0.851 269 R HN 0.457 nan 8.270 nan 0.000 0.432 270 E N 0.193 120.439 120.200 0.076 0.000 2.049 270 E HA -0.235 4.114 4.350 -0.002 0.000 0.198 270 E C 1.899 178.539 176.600 0.067 0.000 1.007 270 E CA 1.737 58.178 56.400 0.069 0.000 0.809 270 E CB -0.098 29.645 29.700 0.071 0.000 0.749 270 E HN 0.205 nan 8.360 nan 0.000 0.450 271 L N -0.093 121.173 121.223 0.071 0.000 2.109 271 L HA -0.129 4.210 4.340 -0.002 0.000 0.207 271 L C 2.210 179.119 176.870 0.065 0.000 1.086 271 L CA 1.029 55.909 54.840 0.066 0.000 0.760 271 L CB -0.458 41.642 42.059 0.069 0.000 0.910 271 L HN 0.042 nan 8.230 nan 0.000 0.437 272 V N -0.442 119.514 119.914 0.071 0.000 2.358 272 V HA -0.160 3.959 4.120 -0.002 0.000 0.246 272 V C 2.527 178.671 176.094 0.083 0.000 1.047 272 V CA 1.788 64.133 62.300 0.076 0.000 1.035 272 V CB -1.302 30.572 31.823 0.085 0.000 0.658 272 V HN 0.542 nan 8.190 nan 0.000 0.452 273 G N -0.241 108.607 108.800 0.080 0.000 2.421 273 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.216 273 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.216 273 G C 1.221 176.160 174.900 0.066 0.000 1.171 273 G CA 1.054 46.199 45.100 0.075 0.000 0.775 273 G HN 0.490 nan 8.290 nan 0.000 0.543 274 D N 0.155 120.590 120.400 0.059 0.000 2.104 274 D HA -0.120 4.519 4.640 -0.002 0.000 0.194 274 D C 2.376 178.706 176.300 0.051 0.000 0.994 274 D CA 0.736 54.767 54.000 0.051 0.000 0.830 274 D CB -0.447 40.382 40.800 0.048 0.000 0.959 274 D HN 0.263 nan 8.370 nan 0.000 0.452 275 L N 0.368 121.623 121.223 0.054 0.000 1.994 275 L HA -0.130 4.209 4.340 -0.002 0.000 0.208 275 L C 2.221 179.127 176.870 0.061 0.000 1.071 275 L CA 1.417 56.287 54.840 0.049 0.000 0.745 275 L CB -0.337 41.748 42.059 0.044 0.000 0.892 275 L HN 0.023 nan 8.230 nan 0.000 0.431 276 L N -0.854 120.421 121.223 0.086 0.000 2.093 276 L HA -0.177 4.162 4.340 -0.002 0.000 0.208 276 L C 2.163 179.099 176.870 0.109 0.000 1.085 276 L CA 1.016 55.933 54.840 0.128 0.000 0.755 276 L CB -0.885 41.293 42.059 0.198 0.000 0.904 276 L HN 0.273 nan 8.230 nan 0.000 0.435 277 D N 0.434 120.880 120.400 0.078 0.000 2.221 277 D HA -0.140 4.498 4.640 -0.002 0.000 0.204 277 D C 2.035 178.366 176.300 0.051 0.000 0.982 277 D CA 1.442 55.476 54.000 0.057 0.000 0.857 277 D CB -0.164 40.662 40.800 0.044 0.000 0.934 277 D HN 0.356 nan 8.370 nan 0.000 0.475 278 G N -0.313 108.516 108.800 0.049 0.000 2.985 278 G HA2 0.116 4.075 3.960 -0.002 0.000 0.209 278 G HA3 0.116 4.075 3.960 -0.002 0.000 0.209 278 G C 0.565 175.487 174.900 0.036 0.000 1.165 278 G CA -0.071 45.052 45.100 0.038 0.000 0.776 278 G HN 0.094 nan 8.290 nan 0.000 0.541 279 V N 0.860 120.802 119.914 0.047 0.000 2.612 279 V HA 0.355 4.473 4.120 -0.002 0.000 0.301 279 V C -0.284 175.838 176.094 0.047 0.000 1.046 279 V CA -1.016 61.309 62.300 0.042 0.000 0.946 279 V CB 1.961 33.813 31.823 0.048 0.000 1.003 279 V HN 0.138 nan 8.190 nan 0.000 0.459 280 E N 1.647 121.867 120.200 0.033 0.000 2.280 280 E HA 0.528 4.877 4.350 -0.002 0.000 0.264 280 E C 0.132 176.755 176.600 0.038 0.000 1.064 280 E CA -0.527 55.893 56.400 0.033 0.000 0.900 280 E CB 1.294 31.006 29.700 0.020 0.000 1.123 280 E HN 0.785 nan 8.360 nan 0.000 0.418 281 A N 0.317 123.162 122.820 0.041 0.000 2.566 281 A HA 0.333 4.652 4.320 -0.002 0.000 0.245 281 A C 1.245 178.842 177.584 0.022 0.000 1.056 281 A CA 0.946 53.010 52.037 0.044 0.000 0.757 281 A CB -0.809 18.215 19.000 0.039 0.000 0.979 281 A HN 0.806 nan 8.150 nan 0.000 0.508 282 G N 1.068 109.875 108.800 0.013 0.000 2.166 282 G HA2 -0.303 3.655 3.960 -0.002 0.000 0.260 282 G HA3 -0.303 3.655 3.960 -0.002 0.000 0.260 282 G C 0.346 175.233 174.900 -0.022 0.000 0.986 282 G CA 0.770 45.863 45.100 -0.011 0.000 0.683 282 G HN 1.246 nan 8.290 nan 0.000 0.527 283 Q N -0.038 119.751 119.800 -0.018 0.000 2.314 283 Q HA 0.482 4.820 4.340 -0.002 0.000 0.258 283 Q C 0.310 176.285 176.000 -0.042 0.000 0.954 283 Q CA -0.549 55.241 55.803 -0.021 0.000 0.890 283 Q CB 0.968 29.701 28.738 -0.009 0.000 1.210 283 Q HN 0.181 nan 8.270 nan 0.000 0.410 284 V N 6.217 126.107 119.914 -0.039 0.000 2.455 284 V HA 0.185 4.303 4.120 -0.002 0.000 0.273 284 V C 0.194 176.258 176.094 -0.051 0.000 1.045 284 V CA 0.039 62.309 62.300 -0.050 0.000 0.976 284 V CB 0.685 32.484 31.823 -0.041 0.000 0.993 284 V HN 0.684 nan 8.190 nan 0.000 0.475 285 I N 4.263 124.792 120.570 -0.068 0.000 2.354 285 I HA 0.308 4.477 4.170 -0.002 0.000 0.292 285 I C 0.527 176.606 176.117 -0.064 0.000 0.989 285 I CA -0.469 60.793 61.300 -0.063 0.000 1.188 285 I CB 1.541 39.493 38.000 -0.081 0.000 1.342 285 I HN 0.489 nan 8.210 nan 0.000 0.457 286 E N 6.108 126.277 120.200 -0.051 0.000 1.775 286 E HA 0.145 4.494 4.350 -0.002 0.000 0.266 286 E C 0.783 177.348 176.600 -0.059 0.000 1.191 286 E CA -0.140 56.229 56.400 -0.052 0.000 1.048 286 E CB 0.893 30.570 29.700 -0.039 0.000 1.081 286 E HN 0.766 nan 8.360 nan 0.000 0.434 287 A N 4.982 127.752 122.820 -0.084 0.000 2.019 287 A HA -0.188 4.131 4.320 -0.002 0.000 0.219 287 A C 2.135 179.663 177.584 -0.092 0.000 1.164 287 A CA 1.238 53.219 52.037 -0.092 0.000 0.644 287 A CB -0.169 18.753 19.000 -0.130 0.000 0.805 287 A HN 0.521 nan 8.150 nan 0.000 0.449 288 R N -0.510 119.928 120.500 -0.104 0.000 2.062 288 R HA -0.102 4.237 4.340 -0.002 0.000 0.231 288 R C 2.480 178.764 176.300 -0.026 0.000 1.136 288 R CA 1.468 57.515 56.100 -0.088 0.000 0.948 288 R CB -0.346 29.918 30.300 -0.059 0.000 0.845 288 R HN 0.552 nan 8.270 nan 0.000 0.430 289 R N 0.143 120.630 120.500 -0.022 0.000 2.080 289 R HA -0.134 4.205 4.340 -0.002 0.000 0.236 289 R C 1.068 177.364 176.300 -0.008 0.000 1.137 289 R CA 2.215 58.305 56.100 -0.016 0.000 0.943 289 R CB -0.093 30.190 30.300 -0.029 0.000 0.846 289 R HN 0.296 nan 8.270 nan 0.000 0.431 290 D N -0.511 119.881 120.400 -0.014 0.000 2.366 290 D HA 0.017 4.655 4.640 -0.002 0.000 0.205 290 D C 1.544 177.849 176.300 0.008 0.000 1.022 290 D CA 0.549 54.548 54.000 -0.002 0.000 0.868 290 D CB 0.477 41.273 40.800 -0.006 0.000 0.953 290 D HN 0.294 nan 8.370 nan 0.000 0.514 291 L N -0.265 120.957 121.223 -0.002 0.000 2.701 291 L HA 0.318 4.657 4.340 -0.002 0.000 0.238 291 L C 1.732 178.610 176.870 0.013 0.000 1.106 291 L CA 0.089 54.936 54.840 0.011 0.000 0.898 291 L CB 0.517 42.579 42.059 0.005 0.000 1.188 291 L HN -0.086 nan 8.230 nan 0.000 0.508 292 A N -0.770 122.055 122.820 0.008 0.000 2.068 292 A HA 0.137 4.456 4.320 -0.002 0.000 0.206 292 A C 1.873 179.493 177.584 0.059 0.000 1.822 292 A CA 0.322 52.367 52.037 0.014 0.000 0.899 292 A CB -0.350 18.640 19.000 -0.017 0.000 1.251 292 A HN -0.093 nan 8.150 nan 0.000 0.599 293 V N 0.163 120.119 119.914 0.070 0.000 2.244 293 V HA -0.182 3.937 4.120 -0.002 0.000 0.244 293 V C 2.561 178.720 176.094 0.109 0.000 1.042 293 V CA 2.163 64.529 62.300 0.111 0.000 1.006 293 V CB -0.693 31.169 31.823 0.066 0.000 0.641 293 V HN 0.308 nan 8.190 nan 0.000 0.446 294 V N 0.456 120.409 119.914 0.064 0.000 2.307 294 V HA -0.121 3.998 4.120 -0.002 0.000 0.245 294 V C 0.072 176.235 176.094 0.115 0.000 1.045 294 V CA 2.442 64.791 62.300 0.082 0.000 1.024 294 V CB -1.809 30.041 31.823 0.045 0.000 0.651 294 V HN 0.520 nan 8.190 nan 0.000 0.449 295 P HA -0.163 nan 4.420 nan 0.000 0.215 295 P C 1.895 179.251 177.300 0.095 0.000 1.153 295 P CA 2.323 65.474 63.100 0.084 0.000 0.853 295 P CB -0.328 31.411 31.700 0.065 0.000 0.788 296 T N -4.135 110.482 114.554 0.105 0.000 2.857 296 T HA -0.190 4.159 4.350 -0.002 0.000 0.266 296 T C 1.835 176.605 174.700 0.116 0.000 1.048 296 T CA 1.346 63.509 62.100 0.105 0.000 1.139 296 T CB -1.369 67.559 68.868 0.099 0.000 0.874 296 T HN 0.114 nan 8.240 nan 0.000 0.455 297 H N 1.500 120.621 119.070 0.085 0.000 2.267 297 H HA -0.011 4.544 4.556 -0.002 0.000 0.297 297 H C 2.075 177.435 175.328 0.053 0.000 1.080 297 H CA 2.066 58.147 56.048 0.055 0.000 1.278 297 H CB -0.743 29.015 29.762 -0.005 0.000 1.365 297 H HN 0.205 nan 8.280 nan 0.000 0.489 298 V N -0.015 119.898 119.914 -0.003 0.000 2.358 298 V HA -0.260 3.858 4.120 -0.002 0.000 0.246 298 V C 2.455 178.537 176.094 -0.020 0.000 1.047 298 V CA 2.120 64.403 62.300 -0.028 0.000 1.035 298 V CB -0.895 30.976 31.823 0.079 0.000 0.658 298 V HN 0.576 nan 8.190 nan 0.000 0.452 299 T N 0.085 114.659 114.554 0.034 0.000 2.624 299 T HA -0.343 4.006 4.350 -0.002 0.000 0.268 299 T C 1.888 176.608 174.700 0.033 0.000 1.041 299 T CA 2.497 64.641 62.100 0.073 0.000 1.159 299 T CB -0.364 68.573 68.868 0.114 0.000 0.863 299 T HN 0.349 nan 8.240 nan 0.000 0.434 300 M N 1.385 120.981 119.600 -0.007 0.000 2.200 300 M HA 0.245 4.723 4.480 -0.002 0.000 0.265 300 M C 2.307 178.579 176.300 -0.047 0.000 1.066 300 M CA 1.128 56.428 55.300 -0.001 0.000 1.127 300 M CB -0.808 31.805 32.600 0.022 0.000 1.379 300 M HN 0.206 nan 8.290 nan 0.000 0.420 301 A N -0.019 122.725 122.820 -0.126 0.000 1.972 301 A HA -0.164 4.154 4.320 -0.002 0.000 0.219 301 A C 2.284 179.838 177.584 -0.050 0.000 1.169 301 A CA 1.698 53.702 52.037 -0.056 0.000 0.635 301 A CB -0.608 18.338 19.000 -0.090 0.000 0.810 301 A HN 0.585 nan 8.150 nan 0.000 0.446 302 R N -0.826 119.645 120.500 -0.048 0.000 2.119 302 R HA -0.004 4.335 4.340 -0.002 0.000 0.222 302 R C 1.955 178.169 176.300 -0.143 0.000 1.088 302 R CA 1.106 57.183 56.100 -0.038 0.000 0.984 302 R CB -0.354 29.969 30.300 0.039 0.000 0.884 302 R HN 0.403 nan 8.270 nan 0.000 0.447 303 V N 1.488 121.244 119.914 -0.263 0.000 2.343 303 V HA -0.230 3.889 4.120 -0.002 0.000 0.247 303 V C 2.181 177.961 176.094 -0.524 0.000 1.051 303 V CA 1.662 63.581 62.300 -0.635 0.000 1.036 303 V CB -0.353 31.002 31.823 -0.781 0.000 0.654 303 V HN 0.263 nan 8.190 nan 0.000 0.451 304 L N -1.127 119.899 121.223 -0.328 0.000 2.217 304 L HA -0.044 4.295 4.340 -0.002 0.000 0.211 304 L C 1.104 177.814 176.870 -0.267 0.000 1.107 304 L CA 0.835 55.478 54.840 -0.328 0.000 0.783 304 L CB -0.415 41.546 42.059 -0.162 0.000 0.919 304 L HN 0.412 nan 8.230 nan 0.000 0.442 305 Q N 0.290 119.984 119.800 -0.176 0.000 2.441 305 Q HA -0.135 4.204 4.340 -0.002 0.000 0.300 305 Q C -1.042 174.900 176.000 -0.096 0.000 1.419 305 Q CA 0.173 55.913 55.803 -0.106 0.000 0.751 305 Q CB -1.461 27.222 28.738 -0.091 0.000 1.107 305 Q HN 0.384 nan 8.270 nan 0.000 0.385 306 L N -0.531 120.645 121.223 -0.079 0.000 2.309 306 L HA 0.684 5.023 4.340 -0.002 0.000 0.261 306 L C -2.120 174.737 176.870 -0.022 0.000 1.021 306 L CA -2.520 52.266 54.840 -0.090 0.000 0.823 306 L CB 1.403 43.358 42.059 -0.173 0.000 1.366 306 L HN -0.085 nan 8.230 nan 0.000 0.423 307 P HA -0.030 nan 4.420 nan 0.000 0.264 307 P C -0.321 177.062 177.300 0.139 0.000 1.183 307 P CA 0.137 63.262 63.100 0.042 0.000 0.763 307 P CB 0.351 32.065 31.700 0.024 0.000 0.807 308 E N 1.288 121.569 120.200 0.137 0.000 2.501 308 E HA 0.033 4.382 4.350 -0.002 0.000 0.201 308 E C -0.106 176.641 176.600 0.245 0.000 1.016 308 E CA -0.053 56.459 56.400 0.186 0.000 0.920 308 E CB -0.061 29.699 29.700 0.100 0.000 1.023 308 E HN 0.297 nan 8.360 nan 0.000 0.474 309 D N 1.309 121.823 120.400 0.190 0.000 2.325 309 D HA 0.010 4.649 4.640 -0.002 0.000 0.225 309 D C 0.144 176.513 176.300 0.115 0.000 1.096 309 D CA 0.198 54.280 54.000 0.136 0.000 0.844 309 D CB 0.353 41.205 40.800 0.087 0.000 0.925 309 D HN 0.170 nan 8.370 nan 0.000 0.513 310 D N 0.130 120.628 120.400 0.165 0.000 2.424 310 D HA 0.151 4.789 4.640 -0.002 0.000 0.220 310 D C 1.711 177.888 176.300 -0.206 0.000 1.150 310 D CA -0.112 53.925 54.000 0.062 0.000 0.831 310 D CB 0.831 41.764 40.800 0.222 0.000 0.981 310 D HN 0.016 nan 8.370 nan 0.000 0.500 311 A N 0.800 123.396 122.820 -0.373 0.000 1.917 311 A HA -0.209 4.110 4.320 -0.002 0.000 0.219 311 A C 1.833 179.143 177.584 -0.456 0.000 1.182 311 A CA 1.384 52.981 52.037 -0.733 0.000 0.633 311 A CB -0.065 18.700 19.000 -0.390 0.000 0.819 311 A HN 0.104 nan 8.150 nan 0.000 0.448 312 D N -0.193 120.055 120.400 -0.253 0.000 2.117 312 D HA -0.013 4.626 4.640 -0.002 0.000 0.198 312 D C 2.222 178.390 176.300 -0.220 0.000 0.982 312 D CA 1.477 55.353 54.000 -0.206 0.000 0.828 312 D CB -0.331 40.389 40.800 -0.133 0.000 0.967 312 D HN 0.451 nan 8.370 nan 0.000 0.464 313 A N 0.676 123.377 122.820 -0.198 0.000 1.930 313 A HA -0.053 4.266 4.320 -0.002 0.000 0.215 313 A C 2.524 179.944 177.584 -0.274 0.000 1.176 313 A CA 0.680 52.556 52.037 -0.268 0.000 0.632 313 A CB -0.563 18.293 19.000 -0.241 0.000 0.819 313 A HN 0.101 nan 8.150 nan 0.000 0.445 314 V N 0.065 119.876 119.914 -0.172 0.000 2.295 314 V HA -0.309 3.809 4.120 -0.002 0.000 0.246 314 V C 2.609 178.568 176.094 -0.224 0.000 1.049 314 V CA 2.138 64.356 62.300 -0.138 0.000 1.024 314 V CB -0.696 30.948 31.823 -0.298 0.000 0.648 314 V HN 0.649 nan 8.190 nan 0.000 0.447 315 M N -0.095 119.249 119.600 -0.427 0.000 2.082 315 M HA -0.188 4.291 4.480 -0.002 0.000 0.258 315 M C 2.268 178.530 176.300 -0.064 0.000 1.069 315 M CA 1.974 57.064 55.300 -0.350 0.000 1.102 315 M CB -0.815 31.566 32.600 -0.365 0.000 1.336 315 M HN 0.383 nan 8.290 nan 0.000 0.404 316 E N 0.236 120.364 120.200 -0.121 0.000 2.077 316 E HA -0.134 4.215 4.350 -0.002 0.000 0.193 316 E C 2.029 178.630 176.600 0.001 0.000 0.989 316 E CA 1.529 57.893 56.400 -0.060 0.000 0.800 316 E CB -0.554 29.056 29.700 -0.149 0.000 0.746 316 E HN 0.630 nan 8.360 nan 0.000 0.452 317 A N 1.241 123.998 122.820 -0.105 0.000 1.908 317 A HA -0.171 4.148 4.320 -0.002 0.000 0.218 317 A C 2.173 179.713 177.584 -0.074 0.000 1.181 317 A CA 1.582 53.552 52.037 -0.113 0.000 0.627 317 A CB -0.310 18.632 19.000 -0.097 0.000 0.818 317 A HN 0.114 nan 8.150 nan 0.000 0.445 318 M N -1.816 117.788 119.600 0.008 0.000 2.319 318 M HA 0.041 4.520 4.480 -0.002 0.000 0.265 318 M C 1.974 178.353 176.300 0.132 0.000 1.068 318 M CA 0.668 55.998 55.300 0.050 0.000 1.118 318 M CB -1.400 31.316 32.600 0.194 0.000 1.395 318 M HN 0.575 nan 8.290 nan 0.000 0.435 319 F N 1.884 121.862 119.950 0.046 0.000 2.095 319 F HA -0.206 4.319 4.527 -0.003 0.000 0.298 319 F C 2.218 178.047 175.800 0.048 0.000 1.104 319 F CA 1.801 59.837 58.000 0.060 0.000 1.232 319 F CB -0.168 38.849 39.000 0.028 0.000 0.987 319 F HN 0.185 nan 8.300 nan 0.000 0.475 320 E N 0.381 120.656 120.200 0.126 0.000 2.077 320 E HA -0.211 4.137 4.350 -0.002 0.000 0.193 320 E C 2.385 178.954 176.600 -0.051 0.000 0.989 320 E CA 1.109 57.516 56.400 0.011 0.000 0.800 320 E CB -0.572 29.165 29.700 0.063 0.000 0.746 320 E HN 0.512 nan 8.360 nan 0.000 0.452 321 A N 1.034 123.810 122.820 -0.073 0.000 2.024 321 A HA -0.156 4.163 4.320 -0.002 0.000 0.220 321 A C 2.060 179.830 177.584 0.311 0.000 1.164 321 A CA 1.208 53.223 52.037 -0.036 0.000 0.643 321 A CB -0.246 18.471 19.000 -0.472 0.000 0.806 321 A HN 0.131 nan 8.150 nan 0.000 0.451 322 M N -0.665 119.046 119.600 0.185 0.000 2.506 322 M HA 0.144 4.622 4.480 -0.002 0.000 0.260 322 M C 1.807 178.146 176.300 0.064 0.000 1.104 322 M CA 0.613 56.053 55.300 0.235 0.000 1.112 322 M CB -0.979 31.714 32.600 0.155 0.000 1.401 322 M HN 0.399 nan 8.290 nan 0.000 0.473 323 L N 0.356 121.550 121.223 -0.047 0.000 2.083 323 L HA -0.187 4.152 4.340 -0.002 0.000 0.209 323 L C 2.397 179.246 176.870 -0.035 0.000 1.083 323 L CA 1.263 56.047 54.840 -0.093 0.000 0.752 323 L CB -0.638 41.353 42.059 -0.113 0.000 0.899 323 L HN 0.382 nan 8.230 nan 0.000 0.433 324 M N -2.307 117.316 119.600 0.038 0.000 2.618 324 M HA -0.006 4.473 4.480 -0.002 0.000 0.240 324 M C 1.466 177.687 176.300 -0.131 0.000 1.123 324 M CA 0.932 56.233 55.300 0.001 0.000 1.060 324 M CB -0.036 32.623 32.600 0.097 0.000 1.535 324 M HN 0.084 nan 8.290 nan 0.000 0.507 325 Q N 1.008 120.676 119.800 -0.219 0.000 2.378 325 Q HA 0.164 4.503 4.340 -0.002 0.000 0.205 325 Q C 0.738 176.362 176.000 -0.627 0.000 0.954 325 Q CA 0.367 55.798 55.803 -0.619 0.000 0.901 325 Q CB -0.062 28.159 28.738 -0.862 0.000 0.981 325 Q HN 0.649 nan 8.270 nan 0.000 0.483 326 S N 0.179 115.703 115.700 -0.293 0.000 2.558 326 S HA 0.093 4.562 4.470 -0.002 0.000 0.287 326 S C 1.267 175.665 174.600 -0.336 0.000 1.321 326 S CA 0.269 58.341 58.200 -0.212 0.000 1.048 326 S CB 0.780 63.916 63.200 -0.108 0.000 0.844 326 S HN 0.380 nan 8.310 nan 0.000 0.512 327 A N 3.797 126.335 122.820 -0.471 0.000 2.125 327 A HA 0.042 4.361 4.320 -0.002 0.000 0.219 327 A C 0.938 178.279 177.584 -0.404 0.000 1.156 327 A CA 1.108 52.745 52.037 -0.667 0.000 0.671 327 A CB -0.176 17.927 19.000 -1.494 0.000 0.794 327 A HN 0.877 nan 8.150 nan 0.000 0.459 328 E N 0.043 120.104 120.200 -0.232 0.000 3.386 328 E HA 0.232 4.581 4.350 -0.002 0.000 0.236 328 E C -2.791 173.768 176.600 -0.067 0.000 1.227 328 E CA -1.868 54.474 56.400 -0.097 0.000 0.970 328 E CB 1.008 30.713 29.700 0.009 0.000 1.343 328 E HN 0.250 nan 8.360 nan 0.000 0.397 329 P HA 0.031 nan 4.420 nan 0.000 0.269 329 P C -0.445 176.838 177.300 -0.029 0.000 1.215 329 P CA -0.041 63.025 63.100 -0.056 0.000 0.780 329 P CB 0.787 32.451 31.700 -0.059 0.000 0.898 330 A N 1.868 124.679 122.820 -0.015 0.000 2.296 330 A HA 0.207 4.526 4.320 -0.002 0.000 0.264 330 A C -0.001 177.582 177.584 -0.001 0.000 1.097 330 A CA -0.447 51.588 52.037 -0.003 0.000 0.811 330 A CB -0.178 18.826 19.000 0.006 0.000 1.072 330 A HN 0.484 nan 8.150 nan 0.000 0.495 331 D N 0.069 120.470 120.400 0.002 0.000 2.487 331 D HA 0.355 4.994 4.640 -0.002 0.000 0.243 331 D C 1.292 177.598 176.300 0.011 0.000 1.154 331 D CA 2.106 56.108 54.000 0.004 0.000 0.876 331 D CB 0.604 41.407 40.800 0.005 0.000 1.161 331 D HN 1.107 nan 8.370 nan 0.000 0.478 332 G N 3.180 111.988 108.800 0.013 0.000 2.176 332 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.253 332 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.253 332 G C 0.974 175.890 174.900 0.026 0.000 0.979 332 G CA 0.329 45.441 45.100 0.020 0.000 0.641 332 G HN 0.473 nan 8.290 nan 0.000 0.530 333 D N 0.373 120.786 120.400 0.022 0.000 2.123 333 D HA -0.050 4.589 4.640 -0.002 0.000 0.196 333 D C 2.677 179.008 176.300 0.052 0.000 0.992 333 D CA 1.492 55.508 54.000 0.027 0.000 0.833 333 D CB -0.362 40.444 40.800 0.010 0.000 0.954 333 D HN 0.399 nan 8.370 nan 0.000 0.455 334 V N 1.635 121.580 119.914 0.051 0.000 2.407 334 V HA -0.204 3.915 4.120 -0.002 0.000 0.248 334 V C 1.849 177.988 176.094 0.074 0.000 1.055 334 V CA 1.662 64.008 62.300 0.075 0.000 1.049 334 V CB -0.392 31.464 31.823 0.055 0.000 0.662 334 V HN 0.131 nan 8.190 nan 0.000 0.455 335 D N 0.164 120.596 120.400 0.053 0.000 2.117 335 D HA -0.140 4.499 4.640 -0.002 0.000 0.198 335 D C 2.378 178.710 176.300 0.054 0.000 0.982 335 D CA 1.154 55.183 54.000 0.049 0.000 0.828 335 D CB -0.246 40.576 40.800 0.035 0.000 0.967 335 D HN 0.416 nan 8.370 nan 0.000 0.464 336 R N 0.896 121.426 120.500 0.050 0.000 2.105 336 R HA -0.055 4.284 4.340 -0.002 0.000 0.239 336 R C 2.301 178.630 176.300 0.049 0.000 1.135 336 R CA 1.236 57.363 56.100 0.046 0.000 0.967 336 R CB -0.236 30.090 30.300 0.044 0.000 0.861 336 R HN 0.099 nan 8.270 nan 0.000 0.442 337 A N 1.090 123.959 122.820 0.082 0.000 1.968 337 A HA -0.001 4.318 4.320 -0.002 0.000 0.217 337 A C 2.339 180.029 177.584 0.176 0.000 1.169 337 A CA 1.330 53.439 52.037 0.120 0.000 0.638 337 A CB -0.447 18.690 19.000 0.229 0.000 0.812 337 A HN 0.371 nan 8.150 nan 0.000 0.446 338 A N -0.441 122.462 122.820 0.138 0.000 1.902 338 A HA 0.006 4.324 4.320 -0.002 0.000 0.217 338 A C 2.213 179.863 177.584 0.111 0.000 1.181 338 A CA 1.766 53.882 52.037 0.131 0.000 0.623 338 A CB -0.835 18.215 19.000 0.083 0.000 0.818 338 A HN 0.342 nan 8.150 nan 0.000 0.443 339 V N -0.152 119.806 119.914 0.073 0.000 2.307 339 V HA -0.233 3.886 4.120 -0.002 0.000 0.245 339 V C 3.075 179.199 176.094 0.050 0.000 1.045 339 V CA 1.870 64.205 62.300 0.058 0.000 1.024 339 V CB -1.323 30.522 31.823 0.037 0.000 0.651 339 V HN 0.626 nan 8.190 nan 0.000 0.449 340 A N -0.096 122.718 122.820 -0.011 0.000 1.869 340 A HA -0.265 4.054 4.320 -0.002 0.000 0.218 340 A C 2.021 179.510 177.584 -0.158 0.000 1.203 340 A CA 2.366 54.330 52.037 -0.122 0.000 0.638 340 A CB -0.929 17.904 19.000 -0.277 0.000 0.831 340 A HN 0.481 nan 8.150 nan 0.000 0.450 341 F N 0.260 120.183 119.950 -0.046 0.000 2.293 341 F HA 0.042 4.567 4.527 -0.003 0.000 0.300 341 F C 2.555 178.345 175.800 -0.016 0.000 1.086 341 F CA 0.809 58.766 58.000 -0.072 0.000 1.375 341 F CB -0.669 38.233 39.000 -0.162 0.000 1.045 341 F HN 0.288 nan 8.300 nan 0.000 0.516 342 G N -1.228 107.670 108.800 0.164 0.000 2.394 342 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.215 342 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.215 342 G C 1.570 176.529 174.900 0.099 0.000 1.165 342 G CA 0.686 45.853 45.100 0.112 0.000 0.784 342 G HN 0.414 nan 8.290 nan 0.000 0.535 343 Y N 1.338 121.639 120.300 0.002 0.000 2.128 343 Y HA -0.111 4.438 4.550 -0.002 0.000 0.284 343 Y C 2.527 178.433 175.900 0.011 0.000 1.154 343 Y CA 1.600 59.697 58.100 -0.005 0.000 1.149 343 Y CB -0.340 38.104 38.460 -0.026 0.000 0.976 343 Y HN 0.112 nan 8.280 nan 0.000 0.505 344 L N -0.616 120.587 121.223 -0.033 0.000 2.017 344 L HA -0.257 4.082 4.340 -0.002 0.000 0.208 344 L C 2.550 179.368 176.870 -0.087 0.000 1.073 344 L CA 1.629 56.420 54.840 -0.081 0.000 0.745 344 L CB -0.846 41.242 42.059 0.048 0.000 0.894 344 L HN 0.163 nan 8.230 nan 0.000 0.432 345 S N 0.092 115.787 115.700 -0.008 0.000 2.359 345 S HA -0.215 4.253 4.470 -0.002 0.000 0.224 345 S C 2.233 176.784 174.600 -0.082 0.000 1.035 345 S CA 1.254 59.443 58.200 -0.018 0.000 1.018 345 S CB -0.461 62.753 63.200 0.022 0.000 0.876 345 S HN 0.505 nan 8.310 nan 0.000 0.448 346 A N 2.558 125.311 122.820 -0.112 0.000 1.865 346 A HA -0.154 4.165 4.320 -0.002 0.000 0.217 346 A C 2.214 179.686 177.584 -0.187 0.000 1.191 346 A CA 1.296 53.257 52.037 -0.126 0.000 0.623 346 A CB -0.481 18.458 19.000 -0.102 0.000 0.826 346 A HN 0.253 nan 8.150 nan 0.000 0.444 347 R N -0.435 119.872 120.500 -0.321 0.000 2.083 347 R HA -0.100 4.239 4.340 -0.002 0.000 0.237 347 R C 2.163 178.316 176.300 -0.244 0.000 1.137 347 R CA 1.507 57.420 56.100 -0.312 0.000 0.951 347 R CB -1.548 28.490 30.300 -0.437 0.000 0.851 347 R HN 0.424 nan 8.270 nan 0.000 0.434 348 V N 1.444 121.222 119.914 -0.227 0.000 2.343 348 V HA -0.231 3.888 4.120 -0.002 0.000 0.247 348 V C 2.572 178.575 176.094 -0.151 0.000 1.051 348 V CA 1.823 63.996 62.300 -0.212 0.000 1.036 348 V CB -0.928 30.811 31.823 -0.140 0.000 0.654 348 V HN 0.344 nan 8.190 nan 0.000 0.451 349 A N -0.185 122.566 122.820 -0.115 0.000 1.883 349 A HA -0.280 4.039 4.320 -0.002 0.000 0.217 349 A C 2.153 179.685 177.584 -0.088 0.000 1.186 349 A CA 2.095 54.081 52.037 -0.085 0.000 0.624 349 A CB -0.527 18.435 19.000 -0.064 0.000 0.822 349 A HN 0.637 nan 8.150 nan 0.000 0.444 350 E N -0.551 119.591 120.200 -0.098 0.000 2.038 350 E HA -0.229 4.119 4.350 -0.002 0.000 0.195 350 E C 2.130 178.674 176.600 -0.094 0.000 1.000 350 E CA 1.734 58.082 56.400 -0.086 0.000 0.803 350 E CB -0.347 29.302 29.700 -0.085 0.000 0.750 350 E HN 0.687 nan 8.360 nan 0.000 0.448 351 M N 0.422 119.944 119.600 -0.130 0.000 2.108 351 M HA -0.186 4.293 4.480 -0.002 0.000 0.261 351 M C 2.292 178.522 176.300 -0.116 0.000 1.066 351 M CA 1.452 56.669 55.300 -0.140 0.000 1.107 351 M CB -0.297 32.173 32.600 -0.217 0.000 1.356 351 M HN 0.107 nan 8.290 nan 0.000 0.406 352 L N -0.553 120.602 121.223 -0.113 0.000 2.179 352 L HA -0.136 4.203 4.340 -0.002 0.000 0.208 352 L C 2.494 179.323 176.870 -0.069 0.000 1.096 352 L CA 0.806 55.591 54.840 -0.092 0.000 0.779 352 L CB -0.659 41.347 42.059 -0.088 0.000 0.922 352 L HN 0.272 nan 8.230 nan 0.000 0.443 353 E N 0.981 121.143 120.200 -0.063 0.000 2.077 353 E HA -0.250 4.099 4.350 -0.002 0.000 0.193 353 E C 1.611 178.185 176.600 -0.044 0.000 0.989 353 E CA 1.766 58.137 56.400 -0.048 0.000 0.800 353 E CB -0.109 29.565 29.700 -0.043 0.000 0.746 353 E HN 0.323 nan 8.360 nan 0.000 0.452 354 D N 0.251 120.621 120.400 -0.049 0.000 2.182 354 D HA -0.136 4.503 4.640 -0.002 0.000 0.201 354 D C 1.669 177.944 176.300 -0.042 0.000 0.986 354 D CA 1.065 55.039 54.000 -0.042 0.000 0.847 354 D CB -0.107 40.667 40.800 -0.044 0.000 0.942 354 D HN 0.262 nan 8.370 nan 0.000 0.467 355 K N 0.249 120.617 120.400 -0.052 0.000 2.155 355 K HA -0.034 4.284 4.320 -0.002 0.000 0.203 355 K C 2.115 178.691 176.600 -0.040 0.000 1.052 355 K CA 0.208 56.465 56.287 -0.050 0.000 0.948 355 K CB 0.144 32.604 32.500 -0.067 0.000 0.728 355 K HN 0.033 nan 8.250 nan 0.000 0.448 356 R N 1.089 121.566 120.500 -0.039 0.000 2.080 356 R HA -0.151 4.187 4.340 -0.002 0.000 0.236 356 R C 2.049 178.335 176.300 -0.024 0.000 1.137 356 R CA 1.646 57.728 56.100 -0.030 0.000 0.943 356 R CB -0.378 29.904 30.300 -0.029 0.000 0.846 356 R HN -0.061 nan 8.270 nan 0.000 0.431 357 V N 1.073 120.973 119.914 -0.023 0.000 2.287 357 V HA -0.189 3.930 4.120 -0.002 0.000 0.248 357 V C 1.128 177.213 176.094 -0.016 0.000 1.053 357 V CA 1.840 64.129 62.300 -0.018 0.000 1.027 357 V CB -0.590 31.222 31.823 -0.018 0.000 0.646 357 V HN 0.417 nan 8.190 nan 0.000 0.447 358 N N 0.208 118.897 118.700 -0.019 0.000 2.813 358 N HA 0.260 4.999 4.740 -0.002 0.000 0.282 358 N C -2.734 172.766 175.510 -0.017 0.000 1.748 358 N CA -1.835 51.206 53.050 -0.016 0.000 0.860 358 N CB 0.644 39.121 38.487 -0.016 0.000 1.204 358 N HN 0.250 nan 8.380 nan 0.000 0.490 359 P HA 0.231 nan 4.420 nan 0.000 0.268 359 P C 0.376 177.670 177.300 -0.011 0.000 1.208 359 P CA 0.004 63.094 63.100 -0.017 0.000 0.777 359 P CB 1.060 32.754 31.700 -0.010 0.000 0.875 360 G N 0.491 109.282 108.800 -0.014 0.000 3.209 360 G HA2 0.533 4.492 3.960 -0.002 0.000 0.236 360 G HA3 0.533 4.492 3.960 -0.002 0.000 0.236 360 G C -0.983 173.929 174.900 0.020 0.000 1.329 360 G CA -0.568 44.532 45.100 -0.000 0.000 1.015 360 G HN 0.536 nan 8.290 nan 0.000 0.571 361 D N -0.917 119.513 120.400 0.049 0.000 2.945 361 D HA 0.383 5.021 4.640 -0.002 0.000 0.366 361 D C 0.628 177.044 176.300 0.193 0.000 1.352 361 D CA -0.249 53.818 54.000 0.111 0.000 0.810 361 D CB 0.450 41.325 40.800 0.125 0.000 1.170 361 D HN 0.598 nan 8.370 nan 0.000 0.461 362 G N -0.134 108.667 108.800 0.001 0.000 2.795 362 G HA2 0.371 4.330 3.960 -0.002 0.000 0.267 362 G HA3 0.371 4.330 3.960 -0.002 0.000 0.267 362 G C 0.529 174.953 174.900 -0.792 0.000 1.362 362 G CA -0.777 44.184 45.100 -0.231 0.000 1.048 362 G HN 0.177 nan 8.290 nan 0.000 0.547 363 L N 0.168 120.547 121.223 -1.407 0.000 2.131 363 L HA 0.085 4.424 4.340 -0.002 0.000 0.210 363 L C 2.855 179.250 176.870 -0.791 0.000 1.092 363 L CA 2.706 56.542 54.840 -1.674 0.000 0.759 363 L CB -0.701 40.424 42.059 -1.557 0.000 0.903 363 L HN 0.520 nan 8.230 nan 0.000 0.435 364 A N -0.493 122.022 122.820 -0.508 0.000 1.877 364 A HA -0.230 4.088 4.320 -0.002 0.000 0.216 364 A C 2.013 179.455 177.584 -0.237 0.000 1.186 364 A CA 1.936 53.788 52.037 -0.309 0.000 0.620 364 A CB -0.898 17.968 19.000 -0.224 0.000 0.822 364 A HN 0.610 nan 8.150 nan 0.000 0.443 365 D N -0.433 119.843 120.400 -0.207 0.000 2.123 365 D HA -0.147 4.492 4.640 -0.002 0.000 0.196 365 D C 2.186 178.431 176.300 -0.092 0.000 0.992 365 D CA 1.637 55.569 54.000 -0.113 0.000 0.833 365 D CB -0.280 40.484 40.800 -0.060 0.000 0.954 365 D HN 0.462 nan 8.370 nan 0.000 0.455 366 S N 0.471 116.094 115.700 -0.129 0.000 2.370 366 S HA -0.126 4.343 4.470 -0.002 0.000 0.226 366 S C 2.231 176.787 174.600 -0.073 0.000 1.033 366 S CA 0.665 58.850 58.200 -0.025 0.000 1.011 366 S CB -0.242 63.020 63.200 0.102 0.000 0.852 366 S HN 0.169 nan 8.310 nan 0.000 0.457 367 L N 0.808 121.927 121.223 -0.174 0.000 2.056 367 L HA -0.057 4.282 4.340 -0.002 0.000 0.207 367 L C 2.447 179.268 176.870 -0.081 0.000 1.078 367 L CA 1.053 55.811 54.840 -0.136 0.000 0.749 367 L CB -0.472 41.475 42.059 -0.187 0.000 0.901 367 L HN 0.347 nan 8.230 nan 0.000 0.433 368 L N -0.662 120.511 121.223 -0.083 0.000 2.046 368 L HA -0.227 4.112 4.340 -0.002 0.000 0.208 368 L C 2.268 179.120 176.870 -0.030 0.000 1.077 368 L CA 1.054 55.862 54.840 -0.054 0.000 0.747 368 L CB -0.751 41.273 42.059 -0.059 0.000 0.896 368 L HN 0.271 nan 8.230 nan 0.000 0.432 369 D N 0.522 120.908 120.400 -0.022 0.000 2.133 369 D HA -0.213 4.426 4.640 -0.002 0.000 0.195 369 D C 2.230 178.532 176.300 0.002 0.000 0.997 369 D CA 1.657 55.656 54.000 -0.002 0.000 0.840 369 D CB -0.151 40.659 40.800 0.016 0.000 0.947 369 D HN 0.345 nan 8.370 nan 0.000 0.452 370 A N 1.020 123.840 122.820 -0.000 0.000 1.908 370 A HA -0.074 4.245 4.320 -0.002 0.000 0.218 370 A C 2.339 179.928 177.584 0.009 0.000 1.181 370 A CA 2.417 54.458 52.037 0.006 0.000 0.627 370 A CB -0.764 18.236 19.000 0.000 0.000 0.818 370 A HN 0.253 nan 8.150 nan 0.000 0.445 371 A N -0.171 122.649 122.820 0.000 0.000 1.877 371 A HA -0.176 4.143 4.320 -0.002 0.000 0.216 371 A C 2.227 179.813 177.584 0.004 0.000 1.186 371 A CA 1.624 53.664 52.037 0.005 0.000 0.620 371 A CB -0.492 18.506 19.000 -0.004 0.000 0.822 371 A HN 0.546 nan 8.150 nan 0.000 0.443 372 R N -0.524 119.975 120.500 -0.001 0.000 2.105 372 R HA -0.082 4.257 4.340 -0.002 0.000 0.239 372 R C 2.130 178.432 176.300 0.004 0.000 1.135 372 R CA 1.209 57.309 56.100 -0.001 0.000 0.967 372 R CB -0.412 29.886 30.300 -0.003 0.000 0.861 372 R HN 0.494 nan 8.270 nan 0.000 0.442 373 A N -0.084 122.740 122.820 0.008 0.000 2.235 373 A HA 0.184 4.503 4.320 -0.002 0.000 0.208 373 A C 1.456 179.048 177.584 0.014 0.000 1.172 373 A CA 0.779 52.822 52.037 0.011 0.000 0.786 373 A CB -0.230 18.778 19.000 0.013 0.000 0.804 373 A HN 0.467 nan 8.150 nan 0.000 0.479 374 G N -0.702 108.107 108.800 0.016 0.000 2.148 374 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.254 374 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.254 374 G C 0.557 175.478 174.900 0.035 0.000 0.981 374 G CA 0.744 45.855 45.100 0.019 0.000 0.670 374 G HN 0.607 nan 8.290 nan 0.000 0.528 375 E N -0.485 119.741 120.200 0.044 0.000 2.170 375 E HA 0.246 4.595 4.350 -0.002 0.000 0.191 375 E C 1.589 178.267 176.600 0.129 0.000 0.981 375 E CA 1.126 57.568 56.400 0.069 0.000 0.830 375 E CB 0.174 29.902 29.700 0.047 0.000 0.775 375 E HN 0.892 nan 8.360 nan 0.000 0.470 376 I N -2.501 118.131 120.570 0.103 0.000 3.174 376 I HA 0.387 4.555 4.170 -0.002 0.000 0.313 376 I C 0.082 176.247 176.117 0.081 0.000 1.155 376 I CA -1.320 60.071 61.300 0.152 0.000 0.977 376 I CB 1.900 39.965 38.000 0.109 0.000 1.248 376 I HN -0.236 nan 8.210 nan 0.000 0.453 377 T N -1.664 112.938 114.554 0.081 0.000 2.860 377 T HA 0.152 4.500 4.350 -0.002 0.000 0.299 377 T C 0.853 175.569 174.700 0.026 0.000 1.045 377 T CA 0.167 62.290 62.100 0.037 0.000 1.071 377 T CB 1.546 70.430 68.868 0.027 0.000 0.985 377 T HN 0.932 nan 8.240 nan 0.000 0.537 378 E N 1.027 121.233 120.200 0.011 0.000 2.085 378 E HA -0.178 4.171 4.350 -0.002 0.000 0.194 378 E C 2.158 178.760 176.600 0.003 0.000 0.994 378 E CA 1.527 57.927 56.400 0.001 0.000 0.801 378 E CB -0.368 29.329 29.700 -0.005 0.000 0.743 378 E HN 0.714 nan 8.360 nan 0.000 0.453 379 S N 0.417 116.122 115.700 0.009 0.000 2.370 379 S HA -0.197 4.271 4.470 -0.002 0.000 0.226 379 S C 1.699 176.311 174.600 0.020 0.000 1.033 379 S CA 1.480 59.687 58.200 0.011 0.000 1.011 379 S CB -0.252 62.956 63.200 0.014 0.000 0.852 379 S HN 0.352 nan 8.310 nan 0.000 0.457 380 E N 1.084 121.305 120.200 0.036 0.000 2.051 380 E HA -0.110 4.239 4.350 -0.002 0.000 0.192 380 E C 2.410 179.022 176.600 0.021 0.000 0.991 380 E CA 1.024 57.452 56.400 0.047 0.000 0.799 380 E CB -0.274 29.480 29.700 0.090 0.000 0.748 380 E HN 0.507 nan 8.360 nan 0.000 0.449 381 A N 1.123 123.946 122.820 0.005 0.000 1.883 381 A HA -0.199 4.119 4.320 -0.002 0.000 0.217 381 A C 2.185 179.754 177.584 -0.026 0.000 1.186 381 A CA 1.295 53.317 52.037 -0.025 0.000 0.624 381 A CB -0.607 18.372 19.000 -0.034 0.000 0.822 381 A HN 0.148 nan 8.150 nan 0.000 0.444 382 I N -0.501 120.061 120.570 -0.014 0.000 2.286 382 I HA -0.214 3.955 4.170 -0.002 0.000 0.245 382 I C 2.947 179.072 176.117 0.014 0.000 1.104 382 I CA 0.951 62.243 61.300 -0.013 0.000 1.397 382 I CB -0.281 37.710 38.000 -0.015 0.000 1.072 382 I HN 0.343 nan 8.210 nan 0.000 0.417 383 A N 0.171 123.007 122.820 0.025 0.000 1.933 383 A HA -0.191 4.127 4.320 -0.002 0.000 0.218 383 A C 2.372 180.009 177.584 0.088 0.000 1.175 383 A CA 2.378 54.442 52.037 0.046 0.000 0.628 383 A CB -1.017 18.002 19.000 0.030 0.000 0.814 383 A HN 0.374 nan 8.150 nan 0.000 0.444 384 T N 0.178 114.778 114.554 0.077 0.000 2.777 384 T HA -0.039 4.310 4.350 -0.002 0.000 0.266 384 T C 1.795 176.597 174.700 0.171 0.000 1.040 384 T CA 1.341 63.522 62.100 0.134 0.000 1.141 384 T CB -0.366 68.524 68.868 0.037 0.000 0.868 384 T HN 0.417 nan 8.240 nan 0.000 0.444 385 I N 0.815 121.418 120.570 0.055 0.000 2.163 385 I HA -0.167 4.002 4.170 -0.002 0.000 0.243 385 I C 2.352 178.569 176.117 0.167 0.000 1.085 385 I CA 1.206 62.532 61.300 0.044 0.000 1.347 385 I CB -0.323 37.653 38.000 -0.040 0.000 1.044 385 I HN 0.194 nan 8.210 nan 0.000 0.408 386 L N 0.059 121.372 121.223 0.150 0.000 2.056 386 L HA -0.170 4.169 4.340 -0.002 0.000 0.207 386 L C 2.440 179.471 176.870 0.269 0.000 1.078 386 L CA 1.344 56.302 54.840 0.197 0.000 0.749 386 L CB -0.089 42.058 42.059 0.148 0.000 0.901 386 L HN -0.051 nan 8.230 nan 0.000 0.433 387 V N -0.509 119.553 119.914 0.245 0.000 2.307 387 V HA -0.258 3.861 4.120 -0.002 0.000 0.245 387 V C 2.250 178.446 176.094 0.170 0.000 1.045 387 V CA 1.872 64.297 62.300 0.209 0.000 1.024 387 V CB -0.642 31.283 31.823 0.170 0.000 0.651 387 V HN 0.335 nan 8.190 nan 0.000 0.449 388 F N -0.696 119.316 119.950 0.103 0.000 2.134 388 F HA -0.194 4.332 4.527 -0.002 0.000 0.299 388 F C 2.348 178.214 175.800 0.111 0.000 1.097 388 F CA 2.052 60.100 58.000 0.080 0.000 1.264 388 F CB -0.805 38.237 39.000 0.070 0.000 1.001 388 F HN 0.195 nan 8.300 nan 0.000 0.479 389 Y N 0.547 120.969 120.300 0.204 0.000 2.128 389 Y HA -0.239 4.309 4.550 -0.002 0.000 0.284 389 Y C 2.298 178.317 175.900 0.198 0.000 1.154 389 Y CA 1.441 59.624 58.100 0.139 0.000 1.149 389 Y CB -0.816 37.705 38.460 0.102 0.000 0.976 389 Y HN -0.016 nan 8.280 nan 0.000 0.505 390 A N -0.485 122.399 122.820 0.105 0.000 1.929 390 A HA -0.052 4.267 4.320 -0.002 0.000 0.216 390 A C 2.083 179.707 177.584 0.066 0.000 1.176 390 A CA 1.978 54.042 52.037 0.044 0.000 0.628 390 A CB -1.223 17.837 19.000 0.101 0.000 0.816 390 A HN 0.595 nan 8.150 nan 0.000 0.444 391 V N -3.111 116.799 119.914 -0.006 0.000 3.621 391 V HA 0.335 4.453 4.120 -0.002 0.000 0.285 391 V C 1.921 177.909 176.094 -0.176 0.000 1.346 391 V CA 0.809 63.031 62.300 -0.131 0.000 1.104 391 V CB -0.843 30.930 31.823 -0.083 0.000 0.913 391 V HN 0.362 nan 8.190 nan 0.000 0.432 392 G N 2.326 111.088 108.800 -0.063 0.000 2.597 392 G HA2 -0.385 3.574 3.960 -0.002 0.000 0.222 392 G HA3 -0.385 3.574 3.960 -0.002 0.000 0.222 392 G C 1.280 176.186 174.900 0.009 0.000 1.135 392 G CA 2.110 47.200 45.100 -0.016 0.000 0.759 392 G HN 1.008 nan 8.290 nan 0.000 0.595 393 H N -2.474 116.627 119.070 0.053 0.000 2.575 393 H HA 0.510 5.065 4.556 -0.002 0.000 0.267 393 H C 2.067 177.441 175.328 0.076 0.000 0.966 393 H CA 0.555 56.648 56.048 0.074 0.000 1.165 393 H CB 0.011 29.826 29.762 0.088 0.000 1.433 393 H HN 0.375 nan 8.280 nan 0.000 0.544 394 M N 0.622 119.869 119.600 -0.590 0.000 2.351 394 M HA 0.243 4.722 4.480 -0.002 0.000 0.250 394 M C 2.275 178.545 176.300 -0.050 0.000 1.145 394 M CA 1.328 56.355 55.300 -0.456 0.000 1.192 394 M CB -0.030 32.285 32.600 -0.474 0.000 1.267 394 M HN 0.360 nan 8.290 nan 0.000 0.467 395 A N 0.194 122.991 122.820 -0.039 0.000 1.930 395 A HA -0.114 4.205 4.320 -0.002 0.000 0.217 395 A C 1.960 179.602 177.584 0.096 0.000 1.175 395 A CA 1.396 53.459 52.037 0.044 0.000 0.627 395 A CB -0.941 18.050 19.000 -0.015 0.000 0.815 395 A HN 0.633 nan 8.150 nan 0.000 0.443 396 I N 0.390 120.990 120.570 0.050 0.000 2.252 396 I HA -0.090 4.078 4.170 -0.002 0.000 0.245 396 I C 2.285 178.444 176.117 0.070 0.000 1.102 396 I CA 1.527 62.866 61.300 0.065 0.000 1.385 396 I CB -0.881 37.149 38.000 0.050 0.000 1.064 396 I HN 0.206 nan 8.210 nan 0.000 0.414 397 G N -0.612 108.242 108.800 0.091 0.000 2.469 397 G HA2 -0.382 3.577 3.960 -0.002 0.000 0.219 397 G HA3 -0.382 3.577 3.960 -0.002 0.000 0.219 397 G C 1.758 176.729 174.900 0.118 0.000 1.150 397 G CA 1.248 46.416 45.100 0.113 0.000 0.763 397 G HN 0.500 nan 8.290 nan 0.000 0.561 398 Y N 0.792 121.159 120.300 0.112 0.000 2.097 398 Y HA -0.109 4.440 4.550 -0.002 0.000 0.282 398 Y C 2.551 178.541 175.900 0.150 0.000 1.152 398 Y CA 1.768 59.976 58.100 0.180 0.000 1.136 398 Y CB -0.446 38.108 38.460 0.157 0.000 0.975 398 Y HN 0.150 nan 8.280 nan 0.000 0.498 399 L N 0.356 121.618 121.223 0.066 0.000 2.042 399 L HA -0.215 4.124 4.340 -0.002 0.000 0.210 399 L C 2.159 179.028 176.870 -0.001 0.000 1.076 399 L CA 1.836 56.691 54.840 0.025 0.000 0.749 399 L CB -0.886 41.227 42.059 0.089 0.000 0.893 399 L HN 0.378 nan 8.230 nan 0.000 0.432 400 I N -0.351 120.210 120.570 -0.015 0.000 2.142 400 I HA -0.316 3.853 4.170 -0.002 0.000 0.240 400 I C 2.639 178.759 176.117 0.005 0.000 1.078 400 I CA 1.362 62.676 61.300 0.024 0.000 1.343 400 I CB -0.739 37.220 38.000 -0.069 0.000 1.046 400 I HN 0.380 nan 8.210 nan 0.000 0.405 401 A N -0.279 122.419 122.820 -0.203 0.000 1.908 401 A HA -0.271 4.048 4.320 -0.002 0.000 0.218 401 A C 2.495 179.751 177.584 -0.547 0.000 1.181 401 A CA 2.381 54.133 52.037 -0.475 0.000 0.627 401 A CB -0.929 17.617 19.000 -0.758 0.000 0.818 401 A HN 0.424 nan 8.150 nan 0.000 0.445 402 S N -0.705 114.732 115.700 -0.439 0.000 2.368 402 S HA -0.034 4.435 4.470 -0.002 0.000 0.225 402 S C 2.028 176.473 174.600 -0.257 0.000 1.030 402 S CA 1.758 59.813 58.200 -0.242 0.000 0.999 402 S CB -0.675 62.360 63.200 -0.275 0.000 0.844 402 S HN 0.704 nan 8.310 nan 0.000 0.459 403 G N 1.185 109.831 108.800 -0.258 0.000 2.408 403 G HA2 -0.061 3.898 3.960 -0.002 0.000 0.217 403 G HA3 -0.061 3.898 3.960 -0.002 0.000 0.217 403 G C 1.418 175.713 174.900 -1.009 0.000 1.150 403 G CA 0.757 45.483 45.100 -0.622 0.000 0.776 403 G HN 0.567 nan 8.290 nan 0.000 0.542 404 I N 0.377 120.627 120.570 -0.534 0.000 2.226 404 I HA -0.146 4.023 4.170 -0.002 0.000 0.245 404 I C 2.667 178.599 176.117 -0.309 0.000 1.100 404 I CA 1.522 62.616 61.300 -0.344 0.000 1.374 404 I CB -0.173 37.715 38.000 -0.185 0.000 1.057 404 I HN 0.311 nan 8.210 nan 0.000 0.413 405 E N 1.191 121.216 120.200 -0.293 0.000 2.077 405 E HA -0.275 4.074 4.350 -0.002 0.000 0.193 405 E C 2.274 178.759 176.600 -0.191 0.000 0.989 405 E CA 1.173 57.463 56.400 -0.183 0.000 0.800 405 E CB -0.043 29.620 29.700 -0.062 0.000 0.746 405 E HN 0.328 nan 8.360 nan 0.000 0.452 406 L N 0.408 121.458 121.223 -0.289 0.000 2.012 406 L HA -0.185 4.154 4.340 -0.002 0.000 0.210 406 L C 2.070 178.780 176.870 -0.268 0.000 1.073 406 L CA 1.729 56.369 54.840 -0.333 0.000 0.748 406 L CB -0.677 41.086 42.059 -0.494 0.000 0.891 406 L HN 0.141 nan 8.230 nan 0.000 0.431 407 F N 0.345 120.088 119.950 -0.344 0.000 2.120 407 F HA -0.250 4.276 4.527 -0.002 0.000 0.300 407 F C 2.586 178.220 175.800 -0.277 0.000 1.095 407 F CA 1.069 58.871 58.000 -0.330 0.000 1.249 407 F CB -1.675 36.997 39.000 -0.547 0.000 0.995 407 F HN 0.266 nan 8.300 nan 0.000 0.480 408 A N -0.016 122.756 122.820 -0.081 0.000 1.877 408 A HA -0.176 4.143 4.320 -0.002 0.000 0.216 408 A C 2.375 179.921 177.584 -0.063 0.000 1.186 408 A CA 1.580 53.556 52.037 -0.102 0.000 0.620 408 A CB -0.589 18.340 19.000 -0.118 0.000 0.822 408 A HN 0.330 nan 8.150 nan 0.000 0.443 409 R N -1.263 119.196 120.500 -0.067 0.000 2.193 409 R HA 0.077 4.415 4.340 -0.002 0.000 0.213 409 R C 0.018 176.293 176.300 -0.042 0.000 1.055 409 R CA 0.497 56.568 56.100 -0.049 0.000 0.995 409 R CB 0.122 30.392 30.300 -0.051 0.000 0.893 409 R HN 0.190 nan 8.270 nan 0.000 0.459 410 R N 0.897 121.367 120.500 -0.050 0.000 2.651 410 R HA 0.190 4.528 4.340 -0.002 0.000 0.282 410 R C -2.193 174.127 176.300 0.034 0.000 1.565 410 R CA -1.770 54.313 56.100 -0.028 0.000 1.661 410 R CB 0.979 31.222 30.300 -0.095 0.000 1.189 410 R HN 0.028 nan 8.270 nan 0.000 0.621 411 P HA -0.245 nan 4.420 nan 0.000 0.217 411 P C 1.145 178.518 177.300 0.121 0.000 1.148 411 P CA 1.351 64.506 63.100 0.093 0.000 0.834 411 P CB 0.339 32.076 31.700 0.062 0.000 0.783 412 E N 0.321 120.574 120.200 0.089 0.000 2.204 412 E HA -0.087 4.261 4.350 -0.002 0.000 0.194 412 E C 1.790 178.464 176.600 0.124 0.000 0.989 412 E CA 1.050 57.506 56.400 0.093 0.000 0.824 412 E CB -1.361 28.390 29.700 0.086 0.000 0.756 412 E HN 0.120 nan 8.360 nan 0.000 0.477 413 V N 0.776 120.778 119.914 0.147 0.000 2.358 413 V HA -0.185 3.934 4.120 -0.002 0.000 0.246 413 V C 2.245 178.503 176.094 0.273 0.000 1.047 413 V CA 1.687 64.111 62.300 0.207 0.000 1.035 413 V CB -0.881 30.979 31.823 0.061 0.000 0.658 413 V HN 0.144 nan 8.190 nan 0.000 0.452 414 F N 1.794 121.749 119.950 0.008 0.000 2.134 414 F HA -0.187 4.339 4.527 -0.002 0.000 0.299 414 F C 2.431 178.113 175.800 -0.196 0.000 1.097 414 F CA 2.175 59.904 58.000 -0.451 0.000 1.264 414 F CB -0.763 37.869 39.000 -0.614 0.000 1.001 414 F HN 0.129 nan 8.300 nan 0.000 0.479 415 T N 0.436 114.908 114.554 -0.138 0.000 2.788 415 T HA -0.158 4.191 4.350 -0.002 0.000 0.268 415 T C 2.234 176.859 174.700 -0.126 0.000 1.044 415 T CA 1.370 63.369 62.100 -0.167 0.000 1.139 415 T CB -0.813 68.034 68.868 -0.036 0.000 0.867 415 T HN 0.338 nan 8.240 nan 0.000 0.454 416 A N 0.734 123.538 122.820 -0.026 0.000 1.930 416 A HA 0.023 4.341 4.320 -0.002 0.000 0.217 416 A C 2.013 179.556 177.584 -0.067 0.000 1.175 416 A CA 1.111 53.141 52.037 -0.011 0.000 0.627 416 A CB -0.939 18.099 19.000 0.064 0.000 0.815 416 A HN 0.499 nan 8.150 nan 0.000 0.443 417 F N 0.433 120.269 119.950 -0.189 0.000 2.134 417 F HA -0.156 4.370 4.527 -0.002 0.000 0.299 417 F C 2.492 178.140 175.800 -0.253 0.000 1.097 417 F CA 1.789 59.685 58.000 -0.173 0.000 1.264 417 F CB -0.104 38.828 39.000 -0.112 0.000 1.001 417 F HN 0.099 nan 8.300 nan 0.000 0.479 418 R N 0.063 120.436 120.500 -0.213 0.000 2.080 418 R HA -0.180 4.159 4.340 -0.002 0.000 0.236 418 R C 1.731 177.921 176.300 -0.184 0.000 1.137 418 R CA 1.745 57.688 56.100 -0.262 0.000 0.943 418 R CB -0.536 29.517 30.300 -0.411 0.000 0.846 418 R HN 0.307 nan 8.270 nan 0.000 0.431 419 N N 0.053 118.658 118.700 -0.159 0.000 2.416 419 N HA -0.072 4.666 4.740 -0.002 0.000 0.177 419 N C -0.313 175.136 175.510 -0.103 0.000 1.036 419 N CA 0.765 53.750 53.050 -0.109 0.000 0.901 419 N CB 0.232 38.674 38.487 -0.075 0.000 0.976 419 N HN 0.098 nan 8.380 nan 0.000 0.444 420 D N 0.506 120.824 120.400 -0.137 0.000 2.378 420 D HA 0.054 4.693 4.640 -0.002 0.000 0.265 420 D C 0.743 176.928 176.300 -0.191 0.000 1.229 420 D CA -0.263 53.665 54.000 -0.120 0.000 0.914 420 D CB 0.753 41.511 40.800 -0.069 0.000 1.140 420 D HN -0.090 nan 8.370 nan 0.000 0.516 421 E N 1.478 121.575 120.200 -0.171 0.000 2.097 421 E HA -0.203 4.146 4.350 -0.002 0.000 0.196 421 E C 1.289 177.790 176.600 -0.165 0.000 1.000 421 E CA 1.312 57.593 56.400 -0.197 0.000 0.804 421 E CB 0.234 29.863 29.700 -0.119 0.000 0.740 421 E HN 0.440 nan 8.360 nan 0.000 0.454 422 S N -0.458 115.184 115.700 -0.098 0.000 2.515 422 S HA 0.081 4.550 4.470 -0.002 0.000 0.231 422 S C 1.842 176.418 174.600 -0.039 0.000 0.987 422 S CA 0.758 58.926 58.200 -0.053 0.000 0.936 422 S CB 0.120 63.306 63.200 -0.023 0.000 0.766 422 S HN 0.330 nan 8.310 nan 0.000 0.528 423 A N 1.395 124.169 122.820 -0.075 0.000 2.218 423 A HA 0.318 4.637 4.320 -0.002 0.000 0.209 423 A C 2.200 179.720 177.584 -0.105 0.000 1.168 423 A CA -0.042 51.964 52.037 -0.053 0.000 0.804 423 A CB -0.289 18.645 19.000 -0.110 0.000 0.834 423 A HN 0.521 nan 8.150 nan 0.000 0.482 424 R N -0.130 120.239 120.500 -0.218 0.000 2.073 424 R HA -0.106 4.233 4.340 -0.002 0.000 0.234 424 R C 2.414 178.783 176.300 0.115 0.000 1.134 424 R CA 1.374 57.309 56.100 -0.275 0.000 0.952 424 R CB -0.383 29.550 30.300 -0.611 0.000 0.850 424 R HN 0.469 nan 8.270 nan 0.000 0.433 425 A N 1.120 123.993 122.820 0.088 0.000 1.930 425 A HA -0.063 4.256 4.320 -0.002 0.000 0.217 425 A C 2.328 180.015 177.584 0.171 0.000 1.175 425 A CA 1.565 53.692 52.037 0.150 0.000 0.627 425 A CB -0.515 18.545 19.000 0.100 0.000 0.815 425 A HN 0.399 nan 8.150 nan 0.000 0.443 426 A N -0.205 122.703 122.820 0.147 0.000 1.930 426 A HA 0.000 4.319 4.320 -0.002 0.000 0.217 426 A C 2.090 179.797 177.584 0.204 0.000 1.175 426 A CA 1.319 53.455 52.037 0.166 0.000 0.627 426 A CB -0.507 18.606 19.000 0.190 0.000 0.815 426 A HN 0.483 nan 8.150 nan 0.000 0.443 427 I N -0.398 120.318 120.570 0.243 0.000 2.142 427 I HA -0.256 3.912 4.170 -0.002 0.000 0.240 427 I C 2.286 178.649 176.117 0.410 0.000 1.078 427 I CA 1.395 62.917 61.300 0.370 0.000 1.343 427 I CB -0.294 37.968 38.000 0.437 0.000 1.046 427 I HN 0.283 nan 8.210 nan 0.000 0.405 428 I N 0.830 121.655 120.570 0.425 0.000 2.248 428 I HA -0.346 3.822 4.170 -0.002 0.000 0.248 428 I C 2.231 178.522 176.117 0.289 0.000 1.107 428 I CA 1.621 63.162 61.300 0.401 0.000 1.373 428 I CB -0.436 37.820 38.000 0.426 0.000 1.055 428 I HN 0.335 nan 8.210 nan 0.000 0.418 429 N N 0.537 119.377 118.700 0.233 0.000 2.300 429 N HA -0.201 4.537 4.740 -0.002 0.000 0.179 429 N C 1.728 177.297 175.510 0.098 0.000 1.016 429 N CA 1.063 54.223 53.050 0.183 0.000 0.876 429 N CB 0.046 38.631 38.487 0.163 0.000 0.979 429 N HN 0.197 nan 8.380 nan 0.000 0.432 430 E N 0.223 120.440 120.200 0.028 0.000 2.077 430 E HA -0.104 4.244 4.350 -0.002 0.000 0.193 430 E C 1.904 178.504 176.600 -0.001 0.000 0.989 430 E CA 1.308 57.602 56.400 -0.178 0.000 0.800 430 E CB -0.170 29.129 29.700 -0.669 0.000 0.746 430 E HN 0.392 nan 8.360 nan 0.000 0.452 431 M N -0.541 119.231 119.600 0.287 0.000 2.088 431 M HA -0.226 4.252 4.480 -0.002 0.000 0.256 431 M C 2.204 178.593 176.300 0.148 0.000 1.071 431 M CA 1.578 57.056 55.300 0.297 0.000 1.097 431 M CB -0.464 32.274 32.600 0.229 0.000 1.315 431 M HN 0.058 nan 8.290 nan 0.000 0.406 432 V N 0.033 120.025 119.914 0.130 0.000 2.490 432 V HA -0.262 3.857 4.120 -0.002 0.000 0.250 432 V C 2.428 178.534 176.094 0.021 0.000 1.061 432 V CA 1.895 64.238 62.300 0.071 0.000 1.064 432 V CB -0.818 31.078 31.823 0.121 0.000 0.670 432 V HN 0.464 nan 8.190 nan 0.000 0.461 433 R N -0.399 120.098 120.500 -0.007 0.000 2.073 433 R HA -0.050 4.288 4.340 -0.002 0.000 0.229 433 R C 2.193 178.424 176.300 -0.114 0.000 1.120 433 R CA 1.452 57.493 56.100 -0.099 0.000 0.967 433 R CB -0.121 30.032 30.300 -0.246 0.000 0.862 433 R HN 0.398 nan 8.270 nan 0.000 0.436 434 M N -0.490 119.060 119.600 -0.083 0.000 2.447 434 M HA -0.003 4.476 4.480 -0.002 0.000 0.264 434 M C 0.010 176.263 176.300 -0.079 0.000 1.095 434 M CA 0.867 56.097 55.300 -0.117 0.000 1.125 434 M CB 0.354 32.935 32.600 -0.032 0.000 1.389 434 M HN -0.048 nan 8.290 nan 0.000 0.459 435 D N 1.121 121.548 120.400 0.044 0.000 2.772 435 D HA 0.224 4.863 4.640 -0.002 0.000 0.326 435 D C -2.487 173.914 176.300 0.168 0.000 1.207 435 D CA -1.889 52.195 54.000 0.141 0.000 0.777 435 D CB 0.898 41.813 40.800 0.192 0.000 1.169 435 D HN -0.005 nan 8.370 nan 0.000 0.506 436 P HA 0.084 nan 4.420 nan 0.000 0.264 436 P C -1.972 175.294 177.300 -0.057 0.000 1.193 436 P CA -0.851 62.251 63.100 0.002 0.000 0.763 436 P CB 1.142 32.836 31.700 -0.009 0.000 0.810 437 P HA -0.070 nan 4.420 nan 0.000 0.222 437 P C 0.540 177.638 177.300 -0.336 0.000 1.153 437 P CA 1.266 64.194 63.100 -0.287 0.000 0.798 437 P CB 0.483 32.134 31.700 -0.081 0.000 0.796 438 Q N -0.008 119.619 119.800 -0.287 0.000 2.333 438 Q HA 0.311 4.650 4.340 -0.002 0.000 0.265 438 Q C 0.514 176.298 176.000 -0.359 0.000 0.989 438 Q CA -0.426 55.115 55.803 -0.437 0.000 0.842 438 Q CB 1.359 29.885 28.738 -0.353 0.000 1.262 438 Q HN -0.022 nan 8.270 nan 0.000 0.451 439 L N 2.032 122.977 121.223 -0.463 0.000 2.446 439 L HA 0.152 4.491 4.340 -0.002 0.000 0.219 439 L C 0.412 177.182 176.870 -0.168 0.000 1.116 439 L CA 0.349 55.057 54.840 -0.219 0.000 0.844 439 L CB 0.209 42.202 42.059 -0.112 0.000 0.970 439 L HN 0.714 nan 8.230 nan 0.000 0.457 440 S N -1.138 114.432 115.700 -0.215 0.000 2.636 440 S HA 0.650 5.119 4.470 -0.002 0.000 0.268 440 S C -0.973 173.693 174.600 0.110 0.000 1.159 440 S CA -0.941 57.196 58.200 -0.105 0.000 0.815 440 S CB 1.788 64.947 63.200 -0.068 0.000 1.130 440 S HN 0.060 nan 8.310 nan 0.000 0.471 441 F N -1.317 118.710 119.950 0.129 0.000 2.685 441 F HA 0.863 5.389 4.527 -0.002 0.000 0.315 441 F C -1.931 173.926 175.800 0.096 0.000 1.126 441 F CA -1.469 56.628 58.000 0.161 0.000 0.950 441 F CB 0.804 39.898 39.000 0.157 0.000 1.360 441 F HN 0.632 nan 8.300 nan 0.000 0.469 442 L N 2.394 123.802 121.223 0.307 0.000 2.346 442 L HA 0.741 5.080 4.340 -0.002 0.000 0.274 442 L C -0.437 176.465 176.870 0.054 0.000 1.007 442 L CA -0.916 53.903 54.840 -0.034 0.000 0.818 442 L CB 1.882 43.781 42.059 -0.266 0.000 1.284 442 L HN 0.587 nan 8.230 nan 0.000 0.424 443 R N 2.093 122.486 120.500 -0.179 0.000 2.808 443 R HA 0.561 4.899 4.340 -0.002 0.000 0.272 443 R C -1.612 174.392 176.300 -0.495 0.000 0.995 443 R CA -0.752 55.320 56.100 -0.046 0.000 0.917 443 R CB 2.044 32.545 30.300 0.335 0.000 1.217 443 R HN 0.337 nan 8.270 nan 0.000 0.471 444 F N 2.532 122.527 119.950 0.074 0.000 2.513 444 F HA 0.337 4.862 4.527 -0.003 0.000 0.358 444 F C -1.829 174.001 175.800 0.050 0.000 1.118 444 F CA -2.029 55.991 58.000 0.035 0.000 1.037 444 F CB 1.745 40.749 39.000 0.008 0.000 1.276 444 F HN 0.088 nan 8.300 nan 0.000 0.446 445 P HA 0.008 nan 4.420 nan 0.000 0.265 445 P C 0.812 178.177 177.300 0.108 0.000 1.193 445 P CA 0.078 63.245 63.100 0.112 0.000 0.765 445 P CB 0.909 32.640 31.700 0.050 0.000 0.823 446 T N -0.867 113.746 114.554 0.098 0.000 3.148 446 T HA 0.059 4.408 4.350 -0.002 0.000 0.253 446 T C 0.458 175.193 174.700 0.058 0.000 1.134 446 T CA 0.087 62.235 62.100 0.079 0.000 1.051 446 T CB -0.306 68.607 68.868 0.074 0.000 0.959 446 T HN 0.644 nan 8.240 nan 0.000 0.525 447 E N -0.219 120.013 120.200 0.054 0.000 2.423 447 E HA 0.323 4.672 4.350 -0.002 0.000 0.280 447 E C -1.945 174.670 176.600 0.024 0.000 1.030 447 E CA -1.047 55.376 56.400 0.038 0.000 0.812 447 E CB 0.600 30.325 29.700 0.042 0.000 1.313 447 E HN -0.086 nan 8.360 nan 0.000 0.456 448 D N 0.598 121.004 120.400 0.010 0.000 2.449 448 D HA 0.264 4.902 4.640 -0.002 0.000 0.236 448 D C -0.556 175.738 176.300 -0.010 0.000 1.149 448 D CA 0.252 54.242 54.000 -0.016 0.000 0.878 448 D CB 1.456 42.246 40.800 -0.016 0.000 1.198 448 D HN 0.301 nan 8.370 nan 0.000 0.446 449 V N 0.888 120.768 119.914 -0.057 0.000 2.932 449 V HA 0.253 4.372 4.120 -0.002 0.000 0.307 449 V C -1.317 174.695 176.094 -0.137 0.000 1.147 449 V CA -0.769 61.508 62.300 -0.038 0.000 0.951 449 V CB 2.199 34.031 31.823 0.015 0.000 1.031 449 V HN 0.551 nan 8.190 nan 0.000 0.426 450 E N 5.784 125.929 120.200 -0.091 0.000 2.156 450 E HA 0.645 4.994 4.350 -0.002 0.000 0.279 450 E C -1.355 175.061 176.600 -0.307 0.000 0.965 450 E CA -0.569 55.742 56.400 -0.148 0.000 0.789 450 E CB 1.385 31.061 29.700 -0.039 0.000 1.098 450 E HN 0.697 nan 8.360 nan 0.000 0.397 451 I N 2.895 123.215 120.570 -0.416 0.000 2.582 451 I HA 0.331 4.500 4.170 -0.002 0.000 0.292 451 I C 0.769 176.750 176.117 -0.228 0.000 1.066 451 I CA -0.789 60.163 61.300 -0.580 0.000 1.053 451 I CB 2.118 39.634 38.000 -0.807 0.000 1.241 451 I HN 0.871 nan 8.210 nan 0.000 0.421 452 G N 3.804 112.555 108.800 -0.082 0.000 2.258 452 G HA2 -0.156 3.803 3.960 -0.002 0.000 0.274 452 G HA3 -0.156 3.803 3.960 -0.002 0.000 0.274 452 G C 1.043 175.937 174.900 -0.010 0.000 1.021 452 G CA 0.801 45.895 45.100 -0.009 0.000 0.798 452 G HN 1.648 nan 8.290 nan 0.000 0.507 453 G N -3.090 105.700 108.800 -0.017 0.000 2.245 453 G HA2 -0.119 3.840 3.960 -0.002 0.000 0.264 453 G HA3 -0.119 3.840 3.960 -0.002 0.000 0.264 453 G C 0.514 175.398 174.900 -0.027 0.000 0.985 453 G CA 0.641 45.736 45.100 -0.010 0.000 0.625 453 G HN 1.664 nan 8.290 nan 0.000 0.536 454 V N 1.888 121.769 119.914 -0.055 0.000 2.406 454 V HA 0.546 4.665 4.120 -0.002 0.000 0.272 454 V C 0.635 176.643 176.094 -0.144 0.000 1.043 454 V CA -0.575 61.687 62.300 -0.063 0.000 0.915 454 V CB 1.502 33.309 31.823 -0.027 0.000 0.988 454 V HN 0.427 nan 8.190 nan 0.000 0.466 455 L N 7.789 128.949 121.223 -0.106 0.000 2.385 455 L HA 0.403 4.742 4.340 -0.002 0.000 0.281 455 L C -0.191 176.539 176.870 -0.233 0.000 1.106 455 L CA 0.711 55.470 54.840 -0.134 0.000 0.856 455 L CB -0.009 42.012 42.059 -0.063 0.000 1.186 455 L HN 0.484 nan 8.230 nan 0.000 0.453 456 I N 4.364 124.710 120.570 -0.373 0.000 2.331 456 I HA 0.241 4.410 4.170 -0.002 0.000 0.292 456 I C 0.314 176.277 176.117 -0.256 0.000 0.998 456 I CA -0.656 60.308 61.300 -0.560 0.000 1.267 456 I CB 1.344 38.836 38.000 -0.847 0.000 1.386 456 I HN 0.558 nan 8.210 nan 0.000 0.476 457 E N 4.381 124.496 120.200 -0.143 0.000 2.373 457 E HA 0.362 4.710 4.350 -0.002 0.000 0.267 457 E C -0.067 176.519 176.600 -0.023 0.000 1.032 457 E CA -0.216 56.158 56.400 -0.043 0.000 0.889 457 E CB 0.945 30.654 29.700 0.016 0.000 0.984 457 E HN 0.647 nan 8.360 nan 0.000 0.425 458 A N 2.835 125.655 122.820 0.001 0.000 2.587 458 A HA 0.346 4.665 4.320 -0.002 0.000 0.235 458 A C 1.372 178.989 177.584 0.055 0.000 1.044 458 A CA 0.864 52.919 52.037 0.029 0.000 0.754 458 A CB -0.686 18.334 19.000 0.033 0.000 0.968 458 A HN 1.031 nan 8.150 nan 0.000 0.509 459 G N 1.618 110.475 108.800 0.095 0.000 2.199 459 G HA2 -0.231 3.727 3.960 -0.002 0.000 0.254 459 G HA3 -0.231 3.727 3.960 -0.002 0.000 0.254 459 G C 0.522 175.540 174.900 0.196 0.000 0.982 459 G CA 0.483 45.668 45.100 0.143 0.000 0.632 459 G HN 1.473 nan 8.290 nan 0.000 0.529 460 S N 2.331 118.109 115.700 0.130 0.000 2.576 460 S HA 0.513 4.982 4.470 -0.002 0.000 0.276 460 S C -2.196 172.445 174.600 0.069 0.000 1.339 460 S CA -0.729 57.557 58.200 0.143 0.000 1.039 460 S CB 1.462 64.768 63.200 0.176 0.000 0.902 460 S HN 0.284 nan 8.310 nan 0.000 0.516 461 P HA 0.345 nan 4.420 nan 0.000 0.276 461 P C -0.909 176.190 177.300 -0.336 0.000 1.230 461 P CA -0.128 62.706 63.100 -0.442 0.000 0.776 461 P CB 0.249 31.781 31.700 -0.280 0.000 0.888 462 I N 3.038 123.294 120.570 -0.523 0.000 2.389 462 I HA 0.392 4.561 4.170 -0.002 0.000 0.288 462 I C 0.679 176.424 176.117 -0.620 0.000 0.999 462 I CA -0.784 60.197 61.300 -0.531 0.000 1.129 462 I CB 1.776 39.358 38.000 -0.696 0.000 1.288 462 I HN 0.158 nan 8.210 nan 0.000 0.444 463 R N 6.426 126.617 120.500 -0.514 0.000 2.215 463 R HA 0.419 4.758 4.340 -0.002 0.000 0.336 463 R C -1.508 174.502 176.300 -0.484 0.000 0.996 463 R CA -0.485 55.372 56.100 -0.405 0.000 0.847 463 R CB 0.521 30.672 30.300 -0.249 0.000 1.127 463 R HN 0.342 nan 8.270 nan 0.000 0.465 464 F N 4.801 124.489 119.950 -0.437 0.000 2.421 464 F HA 0.283 4.809 4.527 -0.002 0.000 0.358 464 F C 0.484 175.983 175.800 -0.501 0.000 1.115 464 F CA -0.596 57.092 58.000 -0.519 0.000 1.160 464 F CB 1.238 39.731 39.000 -0.845 0.000 1.123 464 F HN 0.234 nan 8.300 nan 0.000 0.508 465 M N 5.851 125.363 119.600 -0.147 0.000 2.319 465 M HA 0.161 4.640 4.480 -0.002 0.000 0.343 465 M C 1.194 177.391 176.300 -0.172 0.000 1.364 465 M CA 0.200 55.387 55.300 -0.188 0.000 1.292 465 M CB 0.005 32.469 32.600 -0.227 0.000 1.432 465 M HN 0.698 nan 8.290 nan 0.000 0.448 466 I N 1.549 122.035 120.570 -0.140 0.000 2.179 466 I HA -0.217 3.952 4.170 -0.002 0.000 0.242 466 I C 2.286 178.409 176.117 0.011 0.000 1.088 466 I CA 1.579 62.857 61.300 -0.035 0.000 1.357 466 I CB -0.345 37.663 38.000 0.014 0.000 1.051 466 I HN 0.776 nan 8.210 nan 0.000 0.409 467 G N 0.428 109.222 108.800 -0.010 0.000 2.446 467 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.217 467 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.217 467 G C 1.857 176.886 174.900 0.215 0.000 1.168 467 G CA 0.897 46.122 45.100 0.208 0.000 0.771 467 G HN 0.500 nan 8.290 nan 0.000 0.551 468 A N 1.185 123.824 122.820 -0.303 0.000 1.877 468 A HA 0.245 4.564 4.320 -0.002 0.000 0.216 468 A C 2.829 180.478 177.584 0.107 0.000 1.186 468 A CA 2.382 54.296 52.037 -0.205 0.000 0.620 468 A CB -0.850 17.820 19.000 -0.550 0.000 0.822 468 A HN 0.850 nan 8.150 nan 0.000 0.443 469 A N -0.005 122.875 122.820 0.100 0.000 1.933 469 A HA -0.168 4.151 4.320 -0.002 0.000 0.218 469 A C 1.778 179.631 177.584 0.448 0.000 1.175 469 A CA 1.746 53.935 52.037 0.253 0.000 0.628 469 A CB -0.593 18.497 19.000 0.150 0.000 0.814 469 A HN 0.512 nan 8.150 nan 0.000 0.444 470 N N -0.350 118.537 118.700 0.312 0.000 2.512 470 N HA -0.043 4.695 4.740 -0.002 0.000 0.183 470 N C 0.897 176.427 175.510 0.033 0.000 1.073 470 N CA 0.544 53.710 53.050 0.194 0.000 0.911 470 N CB -0.045 38.466 38.487 0.040 0.000 0.964 470 N HN 0.301 nan 8.380 nan 0.000 0.447 471 R N 0.266 120.889 120.500 0.205 0.000 2.507 471 R HA 0.130 4.468 4.340 -0.002 0.000 0.298 471 R C -0.395 176.079 176.300 0.290 0.000 0.999 471 R CA -0.314 55.897 56.100 0.184 0.000 1.082 471 R CB -0.386 30.023 30.300 0.182 0.000 1.246 471 R HN 0.082 nan 8.270 nan 0.000 0.553 472 D N 3.348 123.983 120.400 0.392 0.000 2.389 472 D HA 0.002 4.641 4.640 -0.002 0.000 0.263 472 D C -1.231 175.184 176.300 0.193 0.000 1.255 472 D CA -1.599 52.566 54.000 0.276 0.000 0.914 472 D CB 1.407 42.378 40.800 0.286 0.000 1.116 472 D HN 0.023 nan 8.370 nan 0.000 0.502 473 P HA -0.114 nan 4.420 nan 0.000 0.226 473 P C 0.972 178.273 177.300 0.001 0.000 1.153 473 P CA 0.518 63.661 63.100 0.073 0.000 0.777 473 P CB 0.494 32.234 31.700 0.066 0.000 0.794 474 E N -0.018 120.176 120.200 -0.009 0.000 2.333 474 E HA -0.079 4.270 4.350 -0.002 0.000 0.198 474 E C 1.545 178.042 176.600 -0.171 0.000 1.007 474 E CA 0.861 57.227 56.400 -0.056 0.000 0.845 474 E CB -0.427 29.263 29.700 -0.018 0.000 0.766 474 E HN 0.061 nan 8.360 nan 0.000 0.507 475 V N -1.117 118.622 119.914 -0.293 0.000 3.219 475 V HA 0.190 4.309 4.120 -0.002 0.000 0.240 475 V C -0.201 175.410 176.094 -0.805 0.000 1.222 475 V CA 0.171 62.058 62.300 -0.689 0.000 1.181 475 V CB 0.212 31.283 31.823 -1.252 0.000 0.941 475 V HN 0.015 nan 8.190 nan 0.000 0.471 476 F N 1.346 121.223 119.950 -0.122 0.000 2.382 476 F HA 0.500 5.026 4.527 -0.002 0.000 0.361 476 F C 0.007 175.774 175.800 -0.055 0.000 1.109 476 F CA -1.396 56.551 58.000 -0.089 0.000 1.031 476 F CB 0.471 39.426 39.000 -0.074 0.000 1.234 476 F HN -0.040 nan 8.300 nan 0.000 0.445 477 D N 3.460 123.903 120.400 0.072 0.000 2.493 477 D HA -0.042 4.597 4.640 -0.002 0.000 0.240 477 D C 0.384 176.722 176.300 0.064 0.000 1.142 477 D CA 0.940 54.967 54.000 0.045 0.000 0.872 477 D CB 0.456 41.264 40.800 0.014 0.000 1.173 477 D HN 0.561 nan 8.370 nan 0.000 0.467 478 D N 1.526 121.956 120.400 0.050 0.000 2.746 478 D HA -0.127 4.512 4.640 -0.002 0.000 0.241 478 D C -1.555 174.771 176.300 0.044 0.000 1.140 478 D CA -0.097 53.927 54.000 0.040 0.000 0.707 478 D CB -0.056 40.760 40.800 0.027 0.000 1.034 478 D HN 0.336 nan 8.370 nan 0.000 0.423 479 P HA -0.054 nan 4.420 nan 0.000 0.233 479 P C 0.680 177.965 177.300 -0.024 0.000 1.167 479 P CA 0.597 63.728 63.100 0.053 0.000 0.770 479 P CB 0.374 32.144 31.700 0.117 0.000 0.837 480 D N -0.550 119.845 120.400 -0.008 0.000 2.339 480 D HA 0.073 4.711 4.640 -0.002 0.000 0.217 480 D C 0.346 176.642 176.300 -0.007 0.000 1.050 480 D CA 0.194 54.174 54.000 -0.033 0.000 0.856 480 D CB 0.425 41.218 40.800 -0.011 0.000 0.922 480 D HN 0.053 nan 8.370 nan 0.000 0.518 481 V N 1.579 121.498 119.914 0.009 0.000 2.427 481 V HA 0.211 4.330 4.120 -0.002 0.000 0.286 481 V C -0.140 175.991 176.094 0.063 0.000 1.034 481 V CA -1.017 61.312 62.300 0.049 0.000 0.893 481 V CB 1.530 33.379 31.823 0.045 0.000 0.982 481 V HN -0.030 nan 8.190 nan 0.000 0.452 482 F N 4.784 124.725 119.950 -0.015 0.000 2.506 482 F HA 0.441 4.966 4.527 -0.002 0.000 0.371 482 F C 0.080 175.897 175.800 0.028 0.000 1.078 482 F CA 0.326 58.327 58.000 0.001 0.000 1.195 482 F CB 0.477 39.484 39.000 0.012 0.000 1.099 482 F HN 0.584 nan 8.300 nan 0.000 0.548 483 D N 5.346 125.521 120.400 -0.376 0.000 2.470 483 D HA 0.066 4.704 4.640 -0.002 0.000 0.233 483 D C 0.394 176.483 176.300 -0.352 0.000 1.372 483 D CA -0.395 53.482 54.000 -0.204 0.000 0.994 483 D CB 0.389 41.126 40.800 -0.105 0.000 1.377 483 D HN 0.697 nan 8.370 nan 0.000 0.586 484 H N 1.733 120.663 119.070 -0.233 0.000 2.556 484 H HA 0.033 4.588 4.556 -0.002 0.000 0.268 484 H C 0.484 175.791 175.328 -0.036 0.000 0.996 484 H CA 1.029 56.989 56.048 -0.147 0.000 1.157 484 H CB -0.089 29.716 29.762 0.071 0.000 1.355 484 H HN 0.271 nan 8.280 nan 0.000 0.597 485 T N -1.351 112.960 114.554 -0.405 0.000 3.235 485 T HA 0.207 4.556 4.350 -0.002 0.000 0.251 485 T C 0.651 175.291 174.700 -0.100 0.000 1.060 485 T CA -0.657 61.298 62.100 -0.242 0.000 0.949 485 T CB -0.074 68.630 68.868 -0.273 0.000 1.020 485 T HN 0.172 nan 8.240 nan 0.000 0.564 486 R N 2.817 123.274 120.500 -0.072 0.000 2.640 486 R HA 0.248 4.587 4.340 -0.002 0.000 0.270 486 R C -2.200 174.103 176.300 0.006 0.000 1.024 486 R CA -1.207 54.882 56.100 -0.019 0.000 1.085 486 R CB -0.025 30.285 30.300 0.018 0.000 0.963 486 R HN 0.319 nan 8.270 nan 0.000 0.426 487 P HA 0.095 nan 4.420 nan 0.000 0.275 487 P C -2.214 175.099 177.300 0.021 0.000 1.228 487 P CA -1.587 61.517 63.100 0.007 0.000 0.786 487 P CB 0.577 32.274 31.700 -0.005 0.000 0.927 488 P HA -0.293 nan 4.420 nan 0.000 0.222 488 P C 1.436 178.750 177.300 0.023 0.000 1.157 488 P CA 2.739 65.857 63.100 0.031 0.000 0.905 488 P CB -0.570 31.144 31.700 0.023 0.000 0.792 489 A N -1.423 121.399 122.820 0.004 0.000 2.131 489 A HA 0.108 4.427 4.320 -0.002 0.000 0.220 489 A C 1.493 179.053 177.584 -0.041 0.000 1.158 489 A CA 1.614 53.641 52.037 -0.015 0.000 0.665 489 A CB -0.833 18.152 19.000 -0.025 0.000 0.795 489 A HN 0.251 nan 8.150 nan 0.000 0.460 490 A N -0.569 122.235 122.820 -0.026 0.000 3.448 490 A HA 0.521 4.840 4.320 -0.002 0.000 0.232 490 A C 0.387 178.026 177.584 0.093 0.000 1.018 490 A CA 0.481 52.473 52.037 -0.074 0.000 0.996 490 A CB -0.353 18.562 19.000 -0.141 0.000 1.283 490 A HN 0.865 nan 8.150 nan 0.000 0.586 491 S N -1.266 114.529 115.700 0.158 0.000 3.082 491 S HA 0.328 4.797 4.470 -0.002 0.000 0.253 491 S C -0.033 174.724 174.600 0.262 0.000 0.961 491 S CA -0.396 57.947 58.200 0.238 0.000 1.129 491 S CB -0.075 63.199 63.200 0.123 0.000 1.083 491 S HN 0.383 nan 8.310 nan 0.000 0.605 492 R N 3.522 124.204 120.500 0.303 0.000 2.204 492 R HA 0.480 4.819 4.340 -0.002 0.000 0.341 492 R C -0.260 176.348 176.300 0.514 0.000 1.035 492 R CA -0.253 56.041 56.100 0.324 0.000 0.887 492 R CB 0.064 30.520 30.300 0.261 0.000 1.114 492 R HN 0.659 nan 8.270 nan 0.000 0.473 493 N N 2.388 121.322 118.700 0.390 0.000 2.458 493 N HA 0.192 4.931 4.740 -0.002 0.000 0.271 493 N C -0.070 175.631 175.510 0.318 0.000 1.210 493 N CA -0.706 52.574 53.050 0.382 0.000 0.978 493 N CB 0.741 39.318 38.487 0.150 0.000 1.206 493 N HN 0.490 nan 8.380 nan 0.000 0.536 494 L N 0.033 121.405 121.223 0.248 0.000 2.700 494 L HA 0.235 4.573 4.340 -0.002 0.000 0.234 494 L C 1.091 178.051 176.870 0.150 0.000 1.156 494 L CA -0.114 54.822 54.840 0.160 0.000 0.946 494 L CB -0.170 41.928 42.059 0.066 0.000 1.216 494 L HN 0.596 nan 8.230 nan 0.000 0.493 495 S N 0.105 115.869 115.700 0.106 0.000 2.423 495 S HA -0.033 4.435 4.470 -0.002 0.000 0.231 495 S C 1.179 175.696 174.600 -0.138 0.000 1.014 495 S CA 1.221 59.395 58.200 -0.043 0.000 0.965 495 S CB -0.131 62.979 63.200 -0.150 0.000 0.785 495 S HN 0.351 nan 8.310 nan 0.000 0.495 496 F N 1.480 121.477 119.950 0.078 0.000 2.639 496 F HA 0.399 4.925 4.527 -0.002 0.000 0.300 496 F C 1.522 177.338 175.800 0.028 0.000 1.109 496 F CA 0.036 58.065 58.000 0.048 0.000 1.335 496 F CB -0.212 38.817 39.000 0.047 0.000 1.014 496 F HN 0.268 nan 8.300 nan 0.000 0.537 497 G N 1.204 110.117 108.800 0.188 0.000 2.642 497 G HA2 -0.130 3.829 3.960 -0.002 0.000 0.231 497 G HA3 -0.130 3.829 3.960 -0.002 0.000 0.231 497 G C -0.949 173.997 174.900 0.076 0.000 1.338 497 G CA -0.317 44.831 45.100 0.080 0.000 0.883 497 G HN 0.702 nan 8.290 nan 0.000 0.570 498 L N -4.025 117.192 121.223 -0.009 0.000 2.940 498 L HA 0.796 5.135 4.340 -0.002 0.000 0.270 498 L C 0.687 177.533 176.870 -0.040 0.000 1.030 498 L CA -0.126 54.714 54.840 -0.001 0.000 0.928 498 L CB 1.348 43.408 42.059 0.001 0.000 1.506 498 L HN 2.946 nan 8.230 nan 0.000 0.405 499 G N 0.642 109.423 108.800 -0.032 0.000 2.632 499 G HA2 -0.121 3.838 3.960 -0.002 0.000 0.224 499 G HA3 -0.121 3.838 3.960 -0.002 0.000 0.224 499 G C -2.058 172.807 174.900 -0.059 0.000 1.341 499 G CA -0.031 45.039 45.100 -0.050 0.000 0.880 499 G HN 0.768 nan 8.290 nan 0.000 0.566 500 P HA -0.045 nan 4.420 nan 0.000 0.220 500 P C 0.893 178.055 177.300 -0.229 0.000 1.148 500 P CA 1.650 64.642 63.100 -0.180 0.000 0.803 500 P CB -0.137 31.344 31.700 -0.365 0.000 0.782 501 H N -0.025 118.997 119.070 -0.079 0.000 2.538 501 H HA 0.157 4.712 4.556 -0.002 0.000 0.286 501 H C 0.760 176.066 175.328 -0.037 0.000 1.035 501 H CA 0.045 56.073 56.048 -0.033 0.000 1.169 501 H CB -0.210 29.476 29.762 -0.128 0.000 1.417 501 H HN 0.210 nan 8.280 nan 0.000 0.567 502 S N 0.552 116.276 115.700 0.040 0.000 2.563 502 S HA -0.065 4.404 4.470 -0.002 0.000 0.284 502 S C 0.867 175.518 174.600 0.084 0.000 1.331 502 S CA -0.745 57.485 58.200 0.050 0.000 1.047 502 S CB 0.824 64.054 63.200 0.050 0.000 0.859 502 S HN 0.436 nan 8.310 nan 0.000 0.514 503 C N 3.497 122.869 119.300 0.121 0.000 2.334 503 C HA 0.288 4.747 4.460 -0.002 0.000 0.395 503 C C 1.729 176.763 174.990 0.074 0.000 1.507 503 C CA 0.231 59.328 59.018 0.132 0.000 1.494 503 C CB -1.620 26.311 27.740 0.319 0.000 2.509 503 C HN 1.080 nan 8.230 nan 0.000 0.599 504 A N 4.244 127.106 122.820 0.070 0.000 2.239 504 A HA 0.240 4.559 4.320 -0.002 0.000 0.209 504 A C 1.728 179.323 177.584 0.018 0.000 1.171 504 A CA 1.187 53.292 52.037 0.114 0.000 0.768 504 A CB -0.321 18.844 19.000 0.274 0.000 0.790 504 A HN 1.411 nan 8.150 nan 0.000 0.478 505 G N -1.415 107.334 108.800 -0.085 0.000 3.651 505 G HA2 0.220 4.179 3.960 -0.002 0.000 0.279 505 G HA3 0.220 4.179 3.960 -0.002 0.000 0.279 505 G C 0.910 175.745 174.900 -0.108 0.000 1.024 505 G CA 0.544 45.530 45.100 -0.190 0.000 0.813 505 G HN 0.499 nan 8.290 nan 0.000 0.518 506 Q N 0.021 119.724 119.800 -0.163 0.000 2.046 506 Q HA -0.045 4.294 4.340 -0.002 0.000 0.200 506 Q C 2.142 177.925 176.000 -0.362 0.000 0.975 506 Q CA 1.198 56.676 55.803 -0.543 0.000 0.836 506 Q CB -0.125 28.149 28.738 -0.773 0.000 0.896 506 Q HN 0.534 nan 8.270 nan 0.000 0.428 507 I N 0.462 120.931 120.570 -0.169 0.000 2.179 507 I HA -0.277 3.892 4.170 -0.002 0.000 0.242 507 I C 2.468 178.595 176.117 0.017 0.000 1.088 507 I CA 0.981 62.250 61.300 -0.051 0.000 1.357 507 I CB -0.257 37.770 38.000 0.046 0.000 1.051 507 I HN 0.358 nan 8.210 nan 0.000 0.409 508 I N 0.126 120.717 120.570 0.035 0.000 2.252 508 I HA -0.288 3.881 4.170 -0.002 0.000 0.245 508 I C 2.613 178.765 176.117 0.057 0.000 1.102 508 I CA 1.284 62.639 61.300 0.093 0.000 1.385 508 I CB 0.086 38.135 38.000 0.082 0.000 1.064 508 I HN 0.168 nan 8.210 nan 0.000 0.414 509 S N 0.836 116.554 115.700 0.029 0.000 2.353 509 S HA -0.214 4.255 4.470 -0.002 0.000 0.222 509 S C 1.948 176.614 174.600 0.111 0.000 1.035 509 S CA 1.407 59.669 58.200 0.103 0.000 1.025 509 S CB -0.335 63.023 63.200 0.264 0.000 0.902 509 S HN 0.451 nan 8.310 nan 0.000 0.440 510 R N 1.082 121.631 120.500 0.081 0.000 2.105 510 R HA -0.035 4.304 4.340 -0.002 0.000 0.239 510 R C 2.514 178.861 176.300 0.077 0.000 1.135 510 R CA 1.324 57.482 56.100 0.096 0.000 0.967 510 R CB -0.479 29.849 30.300 0.046 0.000 0.861 510 R HN 0.420 nan 8.270 nan 0.000 0.442 511 A N 1.199 124.060 122.820 0.069 0.000 1.968 511 A HA -0.134 4.185 4.320 -0.002 0.000 0.217 511 A C 1.845 179.466 177.584 0.062 0.000 1.169 511 A CA 1.032 53.115 52.037 0.078 0.000 0.638 511 A CB -0.154 18.903 19.000 0.095 0.000 0.812 511 A HN 0.297 nan 8.150 nan 0.000 0.446 512 E N -0.112 120.117 120.200 0.047 0.000 2.072 512 E HA -0.068 4.280 4.350 -0.002 0.000 0.191 512 E C 2.299 178.830 176.600 -0.114 0.000 0.985 512 E CA 0.851 57.255 56.400 0.008 0.000 0.801 512 E CB -0.248 29.467 29.700 0.026 0.000 0.750 512 E HN 0.603 nan 8.360 nan 0.000 0.452 513 A N 1.008 123.722 122.820 -0.176 0.000 1.930 513 A HA -0.153 4.166 4.320 -0.002 0.000 0.217 513 A C 2.362 179.621 177.584 -0.541 0.000 1.175 513 A CA 1.711 53.423 52.037 -0.540 0.000 0.627 513 A CB -0.793 17.984 19.000 -0.372 0.000 0.815 513 A HN 0.153 nan 8.150 nan 0.000 0.443 514 T N -0.120 114.391 114.554 -0.071 0.000 2.708 514 T HA -0.134 4.215 4.350 -0.002 0.000 0.266 514 T C 2.032 176.838 174.700 0.176 0.000 1.037 514 T CA 2.013 64.230 62.100 0.194 0.000 1.146 514 T CB -0.592 68.403 68.868 0.211 0.000 0.865 514 T HN 0.548 nan 8.240 nan 0.000 0.435 515 T N 1.875 116.474 114.554 0.075 0.000 2.684 515 T HA -0.090 4.259 4.350 -0.002 0.000 0.267 515 T C 2.190 176.945 174.700 0.092 0.000 1.036 515 T CA 1.123 63.280 62.100 0.095 0.000 1.148 515 T CB -0.561 68.351 68.868 0.073 0.000 0.863 515 T HN 0.149 nan 8.240 nan 0.000 0.436 516 V N 1.069 120.974 119.914 -0.014 0.000 2.295 516 V HA -0.114 4.005 4.120 -0.002 0.000 0.246 516 V C 2.262 178.477 176.094 0.201 0.000 1.049 516 V CA 1.537 63.855 62.300 0.030 0.000 1.024 516 V CB -0.796 30.983 31.823 -0.072 0.000 0.648 516 V HN 0.362 nan 8.190 nan 0.000 0.447 517 F N 1.052 121.061 119.950 0.098 0.000 2.171 517 F HA -0.093 4.433 4.527 -0.002 0.000 0.300 517 F C 2.466 178.359 175.800 0.155 0.000 1.090 517 F CA 0.894 58.907 58.000 0.022 0.000 1.293 517 F CB -1.602 37.177 39.000 -0.368 0.000 1.013 517 F HN 0.144 nan 8.300 nan 0.000 0.486 518 A N -0.166 122.944 122.820 0.482 0.000 1.929 518 A HA -0.044 4.274 4.320 -0.002 0.000 0.216 518 A C 2.439 180.191 177.584 0.280 0.000 1.176 518 A CA 1.533 53.842 52.037 0.453 0.000 0.628 518 A CB -1.082 18.124 19.000 0.344 0.000 0.816 518 A HN 0.171 nan 8.150 nan 0.000 0.444 519 V N 0.125 120.179 119.914 0.234 0.000 2.358 519 V HA -0.225 3.893 4.120 -0.002 0.000 0.246 519 V C 2.544 178.775 176.094 0.228 0.000 1.047 519 V CA 1.773 64.184 62.300 0.185 0.000 1.035 519 V CB -0.768 31.146 31.823 0.152 0.000 0.658 519 V HN 0.564 nan 8.190 nan 0.000 0.452 520 L N 0.313 121.709 121.223 0.289 0.000 2.013 520 L HA -0.219 4.120 4.340 -0.002 0.000 0.212 520 L C 2.676 179.820 176.870 0.456 0.000 1.073 520 L CA 1.859 56.925 54.840 0.377 0.000 0.753 520 L CB -0.763 41.481 42.059 0.309 0.000 0.890 520 L HN 0.375 nan 8.230 nan 0.000 0.432 521 A N -0.602 122.434 122.820 0.359 0.000 2.015 521 A HA -0.177 4.142 4.320 -0.002 0.000 0.219 521 A C 2.120 179.742 177.584 0.064 0.000 1.163 521 A CA 1.290 53.399 52.037 0.121 0.000 0.646 521 A CB -0.353 18.668 19.000 0.035 0.000 0.806 521 A HN 0.458 nan 8.150 nan 0.000 0.448 522 E N -0.766 119.492 120.200 0.097 0.000 2.204 522 E HA -0.127 4.222 4.350 -0.002 0.000 0.194 522 E C 1.970 178.555 176.600 -0.024 0.000 0.989 522 E CA 0.977 57.398 56.400 0.035 0.000 0.824 522 E CB -0.015 29.716 29.700 0.052 0.000 0.756 522 E HN 0.568 nan 8.360 nan 0.000 0.477 523 R N -1.444 119.034 120.500 -0.037 0.000 2.316 523 R HA 0.171 4.510 4.340 -0.002 0.000 0.201 523 R C -0.253 175.726 176.300 -0.535 0.000 0.888 523 R CA 0.129 56.045 56.100 -0.306 0.000 1.041 523 R CB 0.737 30.785 30.300 -0.420 0.000 1.115 523 R HN 0.012 nan 8.270 nan 0.000 0.559 524 Y N -0.691 119.679 120.300 0.116 0.000 2.581 524 Y HA 0.285 4.834 4.550 -0.002 0.000 0.345 524 Y C 0.628 176.650 175.900 0.205 0.000 1.036 524 Y CA -1.004 57.181 58.100 0.142 0.000 1.042 524 Y CB 1.927 40.471 38.460 0.141 0.000 1.289 524 Y HN -0.212 nan 8.280 nan 0.000 0.471 525 E N 0.225 120.648 120.200 0.371 0.000 2.434 525 E HA 0.147 4.496 4.350 -0.002 0.000 0.207 525 E C -0.141 176.685 176.600 0.376 0.000 0.929 525 E CA 0.080 56.635 56.400 0.257 0.000 1.001 525 E CB 0.935 30.707 29.700 0.121 0.000 1.016 525 E HN 0.223 nan 8.360 nan 0.000 0.502 526 R N 1.062 121.748 120.500 0.309 0.000 2.604 526 R HA 0.425 4.763 4.340 -0.002 0.000 0.281 526 R C -1.915 174.310 176.300 -0.125 0.000 1.020 526 R CA -0.386 55.784 56.100 0.116 0.000 0.899 526 R CB 0.851 31.191 30.300 0.068 0.000 1.205 526 R HN -0.104 nan 8.270 nan 0.000 0.450 527 I N 2.935 123.313 120.570 -0.321 0.000 2.404 527 I HA 0.452 4.621 4.170 -0.002 0.000 0.293 527 I C -0.131 175.859 176.117 -0.212 0.000 0.992 527 I CA -0.731 60.352 61.300 -0.362 0.000 1.149 527 I CB 2.126 39.813 38.000 -0.521 0.000 1.315 527 I HN 0.483 nan 8.210 nan 0.000 0.446 528 E N 5.615 125.712 120.200 -0.172 0.000 2.288 528 E HA 0.538 4.886 4.350 -0.002 0.000 0.268 528 E C -1.222 175.312 176.600 -0.110 0.000 0.885 528 E CA -0.912 55.419 56.400 -0.115 0.000 0.767 528 E CB 2.906 32.557 29.700 -0.082 0.000 1.220 528 E HN 0.421 nan 8.360 nan 0.000 0.427 529 L N 1.798 122.972 121.223 -0.083 0.000 2.367 529 L HA 0.220 4.558 4.340 -0.002 0.000 0.275 529 L C 1.032 177.868 176.870 -0.056 0.000 1.129 529 L CA -0.083 54.716 54.840 -0.069 0.000 0.839 529 L CB 0.666 42.697 42.059 -0.047 0.000 1.133 529 L HN 0.744 nan 8.230 nan 0.000 0.453 530 A N 3.071 125.858 122.820 -0.055 0.000 2.132 530 A HA 0.078 4.397 4.320 -0.002 0.000 0.213 530 A C 0.648 178.215 177.584 -0.029 0.000 1.154 530 A CA 0.616 52.627 52.037 -0.044 0.000 0.753 530 A CB -0.010 18.962 19.000 -0.048 0.000 0.826 530 A HN 0.886 nan 8.150 nan 0.000 0.469 531 E N -1.512 118.674 120.200 -0.024 0.000 2.425 531 E HA 0.291 4.640 4.350 -0.002 0.000 0.272 531 E C -1.420 175.178 176.600 -0.004 0.000 1.061 531 E CA -1.003 55.389 56.400 -0.013 0.000 0.877 531 E CB 0.121 29.815 29.700 -0.011 0.000 1.590 531 E HN -0.108 nan 8.360 nan 0.000 0.462 532 E N 1.737 121.940 120.200 0.004 0.000 2.417 532 E HA 0.176 4.525 4.350 -0.002 0.000 0.261 532 E C -2.096 174.524 176.600 0.033 0.000 1.000 532 E CA -1.393 55.018 56.400 0.018 0.000 0.919 532 E CB 0.479 30.189 29.700 0.016 0.000 0.955 532 E HN 0.239 nan 8.360 nan 0.000 0.455 533 P HA 0.004 nan 4.420 nan 0.000 0.267 533 P C -0.670 176.682 177.300 0.086 0.000 1.200 533 P CA 0.166 63.338 63.100 0.119 0.000 0.772 533 P CB 0.428 32.280 31.700 0.253 0.000 0.855 534 T N 1.660 116.268 114.554 0.089 0.000 2.767 534 T HA 0.477 4.826 4.350 -0.002 0.000 0.284 534 T C 0.181 174.876 174.700 -0.007 0.000 0.973 534 T CA -0.516 61.599 62.100 0.026 0.000 0.996 534 T CB 0.540 69.417 68.868 0.014 0.000 0.927 534 T HN 0.297 nan 8.240 nan 0.000 0.456 535 V N -0.256 119.567 119.914 -0.151 0.000 3.103 535 V HA 1.024 5.143 4.120 -0.002 0.000 0.318 535 V C -0.178 175.745 176.094 -0.285 0.000 1.114 535 V CA -1.454 60.613 62.300 -0.388 0.000 1.020 535 V CB 1.710 33.002 31.823 -0.885 0.000 1.085 535 V HN 0.961 nan 8.190 nan 0.000 0.446 536 A N 0.346 122.991 122.820 -0.292 0.000 3.415 536 A HA 0.506 4.824 4.320 -0.002 0.000 0.244 536 A C -0.233 177.357 177.584 0.010 0.000 0.988 536 A CA -0.431 51.591 52.037 -0.025 0.000 0.991 536 A CB -0.756 18.375 19.000 0.218 0.000 1.240 536 A HN 1.051 nan 8.150 nan 0.000 0.541 537 H N 1.290 120.364 119.070 0.006 0.000 2.652 537 H HA 0.390 4.945 4.556 -0.002 0.000 0.349 537 H C 0.580 175.900 175.328 -0.013 0.000 1.099 537 H CA 0.376 56.397 56.048 -0.044 0.000 1.417 537 H CB 0.961 30.668 29.762 -0.092 0.000 1.457 537 H HN 0.781 nan 8.280 nan 0.000 0.568 538 N N 0.596 119.367 118.700 0.119 0.000 3.002 538 N HA -0.001 4.737 4.740 -0.002 0.000 0.331 538 N C 0.372 175.944 175.510 0.105 0.000 1.384 538 N CA -0.730 52.382 53.050 0.105 0.000 0.780 538 N CB 0.303 38.841 38.487 0.085 0.000 1.492 538 N HN 0.622 nan 8.380 nan 0.000 0.608 539 D N -1.333 119.182 120.400 0.192 0.000 2.264 539 D HA -0.158 4.481 4.640 -0.002 0.000 0.208 539 D C 0.876 177.302 176.300 0.210 0.000 0.966 539 D CA 0.879 55.067 54.000 0.312 0.000 0.864 539 D CB -0.149 40.988 40.800 0.562 0.000 0.933 539 D HN 0.390 nan 8.370 nan 0.000 0.499 540 F N 1.669 121.605 119.950 -0.023 0.000 2.343 540 F HA 0.405 4.930 4.527 -0.002 0.000 0.286 540 F C 0.585 176.343 175.800 -0.070 0.000 1.057 540 F CA 0.272 58.229 58.000 -0.073 0.000 1.365 540 F CB 0.314 39.245 39.000 -0.115 0.000 1.114 540 F HN -0.019 nan 8.300 nan 0.000 0.545 541 A N 0.994 123.775 122.820 -0.066 0.000 2.414 541 A HA 0.640 4.959 4.320 -0.002 0.000 0.306 541 A C -0.670 176.798 177.584 -0.193 0.000 1.054 541 A CA -0.858 51.052 52.037 -0.211 0.000 0.724 541 A CB 1.058 20.041 19.000 -0.029 0.000 1.267 541 A HN 0.172 nan 8.150 nan 0.000 0.418 542 R N 0.887 121.138 120.500 -0.414 0.000 2.490 542 R HA 0.583 4.922 4.340 -0.002 0.000 0.278 542 R C -0.138 175.954 176.300 -0.346 0.000 1.069 542 R CA -0.296 55.487 56.100 -0.527 0.000 1.080 542 R CB 1.048 30.603 30.300 -1.243 0.000 1.030 542 R HN 0.784 nan 8.270 nan 0.000 0.491 543 R N 1.846 122.467 120.500 0.201 0.000 2.566 543 R HA 0.230 4.569 4.340 -0.002 0.000 0.271 543 R C -1.598 174.835 176.300 0.221 0.000 1.071 543 R CA -0.552 55.717 56.100 0.281 0.000 0.915 543 R CB 1.191 31.626 30.300 0.226 0.000 1.228 543 R HN 0.545 nan 8.270 nan 0.000 0.449 544 Y N 2.211 122.717 120.300 0.344 0.000 2.376 544 Y HA 0.393 4.943 4.550 -0.001 0.000 0.325 544 Y C 1.469 177.417 175.900 0.081 0.000 1.199 544 Y CA -0.370 57.818 58.100 0.147 0.000 1.206 544 Y CB 1.727 40.250 38.460 0.106 0.000 1.229 544 Y HN 0.488 nan 8.280 nan 0.000 0.480 545 R N 0.795 121.398 120.500 0.171 0.000 2.103 545 R HA 0.218 4.557 4.340 -0.002 0.000 0.212 545 R C -0.400 175.945 176.300 0.076 0.000 1.107 545 R CA 0.582 56.726 56.100 0.074 0.000 1.025 545 R CB 0.399 30.694 30.300 -0.008 0.000 0.929 545 R HN 0.514 nan 8.270 nan 0.000 0.456 546 K N 0.601 121.065 120.400 0.106 0.000 2.523 546 K HA 0.322 4.641 4.320 -0.002 0.000 0.257 546 K C -1.786 174.853 176.600 0.065 0.000 0.932 546 K CA -0.692 55.626 56.287 0.052 0.000 0.812 546 K CB 2.474 34.983 32.500 0.015 0.000 1.326 546 K HN -0.178 nan 8.250 nan 0.000 0.433 547 L N 4.088 125.295 121.223 -0.025 0.000 2.502 547 L HA 0.373 4.712 4.340 -0.002 0.000 0.249 547 L C -2.857 173.961 176.870 -0.086 0.000 1.446 547 L CA -1.727 53.062 54.840 -0.084 0.000 0.887 547 L CB 1.160 43.056 42.059 -0.272 0.000 1.126 547 L HN 0.317 nan 8.230 nan 0.000 0.509 548 P HA 0.358 nan 4.420 nan 0.000 0.276 548 P C -0.666 176.588 177.300 -0.077 0.000 1.243 548 P CA 0.209 63.273 63.100 -0.060 0.000 0.768 548 P CB 0.653 32.329 31.700 -0.040 0.000 0.856 549 I N -0.099 120.413 120.570 -0.096 0.000 3.042 549 I HA 0.749 4.918 4.170 -0.002 0.000 0.310 549 I C -1.325 174.716 176.117 -0.126 0.000 1.117 549 I CA -1.372 59.856 61.300 -0.120 0.000 1.003 549 I CB 2.496 40.401 38.000 -0.158 0.000 1.228 549 I HN -0.079 nan 8.210 nan 0.000 0.443 550 V N 4.379 124.208 119.914 -0.142 0.000 2.588 550 V HA 0.499 4.618 4.120 -0.002 0.000 0.304 550 V C -0.232 175.730 176.094 -0.221 0.000 1.042 550 V CA -0.503 61.707 62.300 -0.151 0.000 0.877 550 V CB 1.920 33.684 31.823 -0.099 0.000 0.996 550 V HN 0.544 nan 8.190 nan 0.000 0.425 551 L N 4.451 125.483 121.223 -0.319 0.000 2.317 551 L HA 0.824 5.163 4.340 -0.002 0.000 0.281 551 L C 0.215 176.908 176.870 -0.295 0.000 1.024 551 L CA 0.024 54.536 54.840 -0.547 0.000 0.810 551 L CB 1.987 43.303 42.059 -1.239 0.000 1.240 551 L HN 0.880 nan 8.230 nan 0.000 0.427 552 S N 0.000 115.659 115.700 -0.068 0.000 2.498 552 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 552 S CA 0.000 58.297 58.200 0.161 0.000 1.107 552 S CB 0.000 63.238 63.200 0.064 0.000 0.593 552 S HN 0.000 nan 8.310 nan 0.000 0.517