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 1yks_1_A DATA FIRST_RESID 185 DATA SEQUENCE SHMLKKGMTT VLDFHPGAGK TRRFLPQILA ECARRRLRTL VLAPTRVVLS DATA SEQUENCE EMKEAFHGLD VKFHTQAFSA HGSGREVIDA MCHATLTYRM LEPTRVVNWE DATA SEQUENCE VIIMDEAHFL DPASIAARGW AAHRARANES ATILMTATPP GTSDEFPHSN DATA SEQUENCE GEIEDVQTDI PSEPWNTGHD WILADKRPTA WFLPSIRAAN VMAASLRKAG DATA SEQUENCE KSVVVLNRKT FEXXXXXXXX KKPDFILATD IAEMGANLCV ERVLDCRTAF DATA SEQUENCE KPVLVDEGRK VAIKGPLRIS ASSAAQRRGR IGRNPNRDGD SYYYSEPTSE DATA SEQUENCE NNAHHVCWLE ASMLLDNMEV RGGMVAPLYG VEGTKTPVSP GEMRLRDDQR DATA SEQUENCE KVFRELVRNC DLPVWLSWQV AKAGLKTNDR KWCFEGPEEH EILNDSGETV DATA SEQUENCE KCRAPGGAKK PLRPRWCDER VSSDQSALSE FIKFAEGRR 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 185 S HA 0.000 nan 4.470 nan 0.000 0.327 185 S C 0.000 174.414 174.600 -0.310 0.000 1.055 185 S CA 0.000 58.118 58.200 -0.136 0.000 1.107 185 S CB 0.000 63.092 63.200 -0.180 0.000 0.593 186 H N 0.859 119.943 119.070 0.023 0.000 2.510 186 H HA 0.389 4.999 4.556 0.089 0.000 0.266 186 H C 1.224 176.566 175.328 0.024 0.000 1.146 186 H CA -0.251 55.809 56.048 0.020 0.000 0.993 186 H CB 0.265 30.033 29.762 0.011 0.000 1.727 186 H HN 0.341 nan 8.280 nan 0.000 0.590 187 M N 0.578 120.236 119.600 0.098 0.000 2.255 187 M HA -0.161 4.373 4.480 0.090 0.000 0.259 187 M C 0.814 177.163 176.300 0.082 0.000 1.071 187 M CA 1.682 57.035 55.300 0.089 0.000 1.074 187 M CB 0.129 32.790 32.600 0.102 0.000 1.384 187 M HN 0.272 nan 8.290 nan 0.000 0.415 188 L N -0.926 120.343 121.223 0.076 0.000 2.667 188 L HA 0.166 4.560 4.340 0.090 0.000 0.232 188 L C 0.520 177.427 176.870 0.062 0.000 1.138 188 L CA -0.238 54.638 54.840 0.060 0.000 0.921 188 L CB -0.091 41.993 42.059 0.042 0.000 1.180 188 L HN 0.035 nan 8.230 nan 0.000 0.487 189 K N 1.718 122.166 120.400 0.081 0.000 2.249 189 K HA 0.201 4.575 4.320 0.090 0.000 0.280 189 K C 0.025 176.644 176.600 0.031 0.000 1.033 189 K CA -0.442 55.884 56.287 0.066 0.000 0.946 189 K CB 0.809 33.360 32.500 0.085 0.000 1.005 189 K HN -0.088 nan 8.250 nan 0.000 0.469 190 K N 1.659 122.069 120.400 0.016 0.000 2.489 190 K HA -0.036 4.338 4.320 0.090 0.000 0.278 190 K C 0.763 177.353 176.600 -0.018 0.000 1.000 190 K CA 1.323 57.608 56.287 -0.003 0.000 1.012 190 K CB 0.407 32.903 32.500 -0.007 0.000 0.903 190 K HN 0.954 nan 8.250 nan 0.000 0.485 191 G N 1.973 110.753 108.800 -0.032 0.000 2.213 191 G HA2 -0.214 3.800 3.960 0.090 0.000 0.236 191 G HA3 -0.214 3.800 3.960 0.090 0.000 0.236 191 G C 0.061 174.943 174.900 -0.030 0.000 0.991 191 G CA -0.345 44.729 45.100 -0.043 0.000 0.629 191 G HN 0.397 nan 8.290 nan 0.000 0.517 192 M N 1.614 121.208 119.600 -0.009 0.000 2.249 192 M HA 0.520 5.054 4.480 0.090 0.000 0.351 192 M C 0.018 176.325 176.300 0.012 0.000 1.180 192 M CA 0.314 55.618 55.300 0.007 0.000 1.127 192 M CB 0.859 33.479 32.600 0.034 0.000 1.546 192 M HN 0.066 nan 8.290 nan 0.000 0.461 193 T N 2.379 116.944 114.554 0.018 0.000 2.812 193 T HA 0.571 4.974 4.350 0.090 0.000 0.282 193 T C -0.358 174.370 174.700 0.047 0.000 0.990 193 T CA -0.471 61.654 62.100 0.042 0.000 0.960 193 T CB 1.383 70.283 68.868 0.053 0.000 0.948 193 T HN 0.587 nan 8.240 nan 0.000 0.438 194 T N 2.536 117.121 114.554 0.051 0.000 2.881 194 T HA 0.512 4.915 4.350 0.090 0.000 0.290 194 T C -0.482 174.227 174.700 0.015 0.000 1.000 194 T CA -0.528 61.588 62.100 0.028 0.000 0.978 194 T CB 1.435 70.318 68.868 0.024 0.000 0.997 194 T HN 0.331 nan 8.240 nan 0.000 0.443 195 V N 4.798 124.707 119.914 -0.009 0.000 2.370 195 V HA 0.457 4.631 4.120 0.090 0.000 0.283 195 V C -0.311 175.698 176.094 -0.142 0.000 1.023 195 V CA -0.752 61.525 62.300 -0.040 0.000 0.857 195 V CB 1.242 33.065 31.823 -0.000 0.000 0.985 195 V HN 0.719 nan 8.190 nan 0.000 0.443 196 L N 5.452 126.539 121.223 -0.226 0.000 2.277 196 L HA 0.474 4.868 4.340 0.090 0.000 0.284 196 L C -0.149 176.397 176.870 -0.540 0.000 1.028 196 L CA -0.549 53.972 54.840 -0.531 0.000 0.835 196 L CB 1.410 43.026 42.059 -0.737 0.000 1.215 196 L HN 0.728 nan 8.230 nan 0.000 0.425 197 D N 3.072 123.189 120.400 -0.472 0.000 3.139 197 D HA 0.120 4.814 4.640 0.090 0.000 0.268 197 D C 0.023 176.224 176.300 -0.164 0.000 1.322 197 D CA -0.461 53.406 54.000 -0.223 0.000 0.940 197 D CB -0.263 40.478 40.800 -0.098 0.000 1.050 197 D HN 0.053 nan 8.370 nan 0.000 0.503 198 F N 1.098 121.024 119.950 -0.040 0.000 2.553 198 F HA 0.063 4.644 4.527 0.089 0.000 0.356 198 F C 1.707 177.561 175.800 0.090 0.000 1.142 198 F CA -0.188 57.784 58.000 -0.046 0.000 1.322 198 F CB 0.386 39.349 39.000 -0.063 0.000 1.126 198 F HN 0.091 nan 8.300 nan 0.000 0.599 199 H N 1.936 121.129 119.070 0.205 0.000 2.972 199 H HA 0.106 4.716 4.556 0.089 0.000 0.343 199 H C -2.064 173.336 175.328 0.121 0.000 1.054 199 H CA -2.172 53.952 56.048 0.126 0.000 1.412 199 H CB -0.258 29.561 29.762 0.095 0.000 1.385 199 H HN 0.207 nan 8.280 nan 0.000 0.600 200 P HA 0.104 nan 4.420 nan 0.000 0.268 200 P C 0.779 178.154 177.300 0.126 0.000 1.205 200 P CA 0.751 63.936 63.100 0.142 0.000 0.771 200 P CB 0.628 32.377 31.700 0.082 0.000 0.858 201 G N 1.633 110.496 108.800 0.104 0.000 2.132 201 G HA2 -0.099 3.915 3.960 0.090 0.000 0.234 201 G HA3 -0.099 3.915 3.960 0.090 0.000 0.234 201 G C 0.370 175.309 174.900 0.065 0.000 0.989 201 G CA -0.004 45.143 45.100 0.079 0.000 0.676 201 G HN 0.820 nan 8.290 nan 0.000 0.522 202 A N 0.271 123.127 122.820 0.059 0.000 3.219 202 A HA 0.757 5.131 4.320 0.090 0.000 0.314 202 A C 1.714 179.275 177.584 -0.039 0.000 1.081 202 A CA 0.844 52.896 52.037 0.024 0.000 0.995 202 A CB -0.317 18.709 19.000 0.044 0.000 1.067 202 A HN 2.208 nan 8.150 nan 0.000 0.533 203 G N 1.403 110.193 108.800 -0.016 0.000 2.422 203 G HA2 -0.377 3.637 3.960 0.090 0.000 0.301 203 G HA3 -0.377 3.637 3.960 0.090 0.000 0.301 203 G C 1.000 175.853 174.900 -0.078 0.000 0.981 203 G CA 1.128 46.213 45.100 -0.025 0.000 0.994 203 G HN 1.028 nan 8.290 nan 0.000 0.514 204 K N -1.566 118.768 120.400 -0.109 0.000 2.217 204 K HA 0.012 4.386 4.320 0.090 0.000 0.202 204 K C 1.865 178.503 176.600 0.062 0.000 1.051 204 K CA 1.682 57.854 56.287 -0.192 0.000 0.952 204 K CB 0.004 32.413 32.500 -0.151 0.000 0.736 204 K HN 0.232 nan 8.250 nan 0.000 0.453 205 T N -0.631 113.973 114.554 0.084 0.000 2.990 205 T HA 0.144 4.548 4.350 0.090 0.000 0.250 205 T C 1.752 176.528 174.700 0.127 0.000 1.041 205 T CA 0.677 62.860 62.100 0.138 0.000 1.010 205 T CB 0.661 69.590 68.868 0.101 0.000 1.003 205 T HN 0.427 nan 8.240 nan 0.000 0.499 206 R N 0.766 121.310 120.500 0.073 0.000 2.472 206 R HA 0.442 4.836 4.340 0.090 0.000 0.279 206 R C 1.731 178.060 176.300 0.049 0.000 0.953 206 R CA -0.025 56.114 56.100 0.064 0.000 1.088 206 R CB -0.327 29.992 30.300 0.033 0.000 1.197 206 R HN 0.229 nan 8.270 nan 0.000 0.536 207 R N -2.447 118.075 120.500 0.037 0.000 3.275 207 R HA 0.272 4.666 4.340 0.090 0.000 0.154 207 R C 1.506 177.815 176.300 0.014 0.000 0.843 207 R CA 0.512 56.621 56.100 0.015 0.000 1.027 207 R CB -0.246 30.048 30.300 -0.009 0.000 1.423 207 R HN 0.277 nan 8.270 nan 0.000 0.530 208 F N 2.276 122.137 119.950 -0.147 0.000 2.075 208 F HA -0.164 4.416 4.527 0.088 0.000 0.297 208 F C 2.062 177.845 175.800 -0.028 0.000 1.113 208 F CA 1.310 59.227 58.000 -0.138 0.000 1.218 208 F CB -0.338 38.462 39.000 -0.333 0.000 0.984 208 F HN -0.028 nan 8.300 nan 0.000 0.472 209 L N 1.362 122.579 121.223 -0.010 0.000 1.989 209 L HA -0.103 4.291 4.340 0.090 0.000 0.211 209 L C -0.744 176.000 176.870 -0.209 0.000 1.071 209 L CA 2.275 57.077 54.840 -0.063 0.000 0.749 209 L CB -2.133 40.084 42.059 0.264 0.000 0.890 209 L HN 0.019 nan 8.230 nan 0.000 0.431 210 P HA -0.202 nan 4.420 nan 0.000 0.216 210 P C 1.564 178.740 177.300 -0.207 0.000 1.153 210 P CA 1.596 64.620 63.100 -0.127 0.000 0.858 210 P CB -0.015 31.702 31.700 0.028 0.000 0.789 211 Q N -1.465 118.195 119.800 -0.234 0.000 2.083 211 Q HA -0.094 4.300 4.340 0.090 0.000 0.198 211 Q C 2.096 177.908 176.000 -0.312 0.000 0.969 211 Q CA 0.824 56.488 55.803 -0.231 0.000 0.838 211 Q CB -0.606 28.023 28.738 -0.182 0.000 0.900 211 Q HN 0.158 nan 8.270 nan 0.000 0.436 212 I N 0.412 120.660 120.570 -0.538 0.000 2.394 212 I HA -0.209 4.015 4.170 0.090 0.000 0.251 212 I C 1.648 177.591 176.117 -0.289 0.000 1.136 212 I CA 1.160 62.182 61.300 -0.464 0.000 1.425 212 I CB 0.014 37.588 38.000 -0.709 0.000 1.079 212 I HN 0.170 nan 8.210 nan 0.000 0.425 213 L N -0.027 121.006 121.223 -0.318 0.000 2.093 213 L HA -0.148 4.246 4.340 0.090 0.000 0.208 213 L C 2.636 179.383 176.870 -0.205 0.000 1.085 213 L CA 1.192 55.863 54.840 -0.282 0.000 0.755 213 L CB -0.966 40.829 42.059 -0.439 0.000 0.904 213 L HN 0.287 nan 8.230 nan 0.000 0.435 214 A N -0.029 122.679 122.820 -0.187 0.000 1.933 214 A HA -0.260 4.114 4.320 0.090 0.000 0.218 214 A C 2.268 179.793 177.584 -0.099 0.000 1.175 214 A CA 1.856 53.818 52.037 -0.124 0.000 0.628 214 A CB -0.463 18.477 19.000 -0.101 0.000 0.814 214 A HN 0.488 nan 8.150 nan 0.000 0.444 215 E N -0.649 119.486 120.200 -0.109 0.000 2.072 215 E HA -0.188 4.216 4.350 0.090 0.000 0.191 215 E C 1.915 178.479 176.600 -0.061 0.000 0.985 215 E CA 1.454 57.809 56.400 -0.076 0.000 0.801 215 E CB -0.289 29.367 29.700 -0.074 0.000 0.750 215 E HN 0.613 nan 8.360 nan 0.000 0.452 216 C N 0.547 119.802 119.300 -0.076 0.000 2.429 216 C HA -0.052 4.462 4.460 0.090 0.000 0.277 216 C C 2.871 177.838 174.990 -0.039 0.000 1.262 216 C CA 0.908 59.896 59.018 -0.050 0.000 1.733 216 C CB -1.076 26.628 27.740 -0.061 0.000 2.010 216 C HN 0.632 nan 8.230 nan 0.000 0.483 217 A N 0.453 123.239 122.820 -0.057 0.000 1.902 217 A HA -0.192 4.182 4.320 0.090 0.000 0.217 217 A C 2.240 179.808 177.584 -0.028 0.000 1.181 217 A CA 1.406 53.418 52.037 -0.041 0.000 0.623 217 A CB -0.539 18.427 19.000 -0.055 0.000 0.818 217 A HN 0.662 nan 8.150 nan 0.000 0.443 218 R N -0.911 119.570 120.500 -0.032 0.000 2.148 218 R HA -0.026 4.368 4.340 0.090 0.000 0.227 218 R C 1.967 178.259 176.300 -0.013 0.000 1.103 218 R CA 1.293 57.380 56.100 -0.022 0.000 0.983 218 R CB -0.160 30.125 30.300 -0.025 0.000 0.874 218 R HN 0.457 nan 8.270 nan 0.000 0.451 219 R N -0.062 120.432 120.500 -0.011 0.000 2.317 219 R HA 0.145 4.538 4.340 0.090 0.000 0.208 219 R C 0.035 176.338 176.300 0.005 0.000 0.914 219 R CA -0.185 55.914 56.100 -0.001 0.000 1.060 219 R CB 0.404 30.705 30.300 0.001 0.000 1.015 219 R HN -0.037 nan 8.270 nan 0.000 0.498 220 R N 0.646 121.148 120.500 0.003 0.000 3.422 220 R HA -0.164 4.230 4.340 0.090 0.000 0.267 220 R C -0.988 175.326 176.300 0.023 0.000 1.074 220 R CA 0.609 56.716 56.100 0.011 0.000 0.718 220 R CB -2.434 27.873 30.300 0.012 0.000 1.157 220 R HN 0.267 nan 8.270 nan 0.000 0.440 221 L N 1.517 122.754 121.223 0.024 0.000 2.265 221 L HA 0.296 4.690 4.340 0.090 0.000 0.288 221 L C 1.293 178.206 176.870 0.071 0.000 1.058 221 L CA -0.389 54.476 54.840 0.043 0.000 0.809 221 L CB 0.879 42.959 42.059 0.036 0.000 1.179 221 L HN -0.132 nan 8.230 nan 0.000 0.429 222 R N 2.434 122.996 120.500 0.103 0.000 2.458 222 R HA 0.164 4.558 4.340 0.090 0.000 0.303 222 R C -0.574 175.892 176.300 0.276 0.000 1.013 222 R CA 0.222 56.430 56.100 0.181 0.000 1.026 222 R CB 0.272 30.667 30.300 0.157 0.000 0.948 222 R HN 0.538 nan 8.270 nan 0.000 0.417 223 T N 3.862 118.576 114.554 0.267 0.000 2.861 223 T HA 0.359 4.763 4.350 0.090 0.000 0.287 223 T C -0.994 173.693 174.700 -0.022 0.000 1.003 223 T CA -0.655 61.516 62.100 0.119 0.000 0.977 223 T CB 1.592 70.465 68.868 0.007 0.000 0.996 223 T HN 0.269 nan 8.240 nan 0.000 0.448 224 L N 4.204 125.235 121.223 -0.321 0.000 2.333 224 L HA 0.782 5.176 4.340 0.090 0.000 0.280 224 L C -1.201 175.470 176.870 -0.333 0.000 1.004 224 L CA -0.542 53.916 54.840 -0.637 0.000 0.820 224 L CB 1.440 42.682 42.059 -1.361 0.000 1.247 224 L HN 0.454 nan 8.230 nan 0.000 0.416 225 V N 6.462 126.222 119.914 -0.258 0.000 2.417 225 V HA 0.494 4.668 4.120 0.090 0.000 0.291 225 V C -0.153 175.864 176.094 -0.130 0.000 1.024 225 V CA -0.514 61.715 62.300 -0.117 0.000 0.861 225 V CB 1.531 33.349 31.823 -0.009 0.000 0.985 225 V HN 0.620 nan 8.190 nan 0.000 0.436 226 L N 4.208 125.385 121.223 -0.077 0.000 2.341 226 L HA 0.875 5.269 4.340 0.090 0.000 0.278 226 L C 0.169 176.939 176.870 -0.167 0.000 1.005 226 L CA -0.491 54.281 54.840 -0.113 0.000 0.818 226 L CB 1.933 44.014 42.059 0.037 0.000 1.259 226 L HN 0.737 nan 8.230 nan 0.000 0.418 227 A N 4.281 126.893 122.820 -0.348 0.000 2.337 227 A HA 0.750 5.124 4.320 0.090 0.000 0.329 227 A C -2.119 174.985 177.584 -0.800 0.000 1.146 227 A CA -1.452 50.346 52.037 -0.398 0.000 0.800 227 A CB 1.180 20.038 19.000 -0.237 0.000 1.220 227 A HN 0.544 nan 8.150 nan 0.000 0.472 228 P HA 0.034 nan 4.420 nan 0.000 0.227 228 P C 0.472 177.418 177.300 -0.590 0.000 1.161 228 P CA 1.291 63.960 63.100 -0.719 0.000 0.788 228 P CB 0.142 31.294 31.700 -0.914 0.000 0.822 229 T N -4.701 109.562 114.554 -0.485 0.000 2.864 229 T HA 0.425 4.829 4.350 0.090 0.000 0.299 229 T C 0.949 175.529 174.700 -0.200 0.000 1.166 229 T CA -0.902 61.007 62.100 -0.319 0.000 1.007 229 T CB 1.973 70.654 68.868 -0.311 0.000 1.219 229 T HN -0.221 nan 8.240 nan 0.000 0.506 230 R N 0.219 120.645 120.500 -0.124 0.000 2.120 230 R HA -0.019 4.375 4.340 0.090 0.000 0.234 230 R C 2.196 178.449 176.300 -0.079 0.000 1.123 230 R CA 1.163 57.214 56.100 -0.082 0.000 0.975 230 R CB -0.810 29.462 30.300 -0.047 0.000 0.866 230 R HN 0.507 nan 8.270 nan 0.000 0.446 231 V N 0.644 120.516 119.914 -0.070 0.000 2.255 231 V HA -0.252 3.922 4.120 0.090 0.000 0.247 231 V C 2.370 178.424 176.094 -0.067 0.000 1.051 231 V CA 1.828 64.098 62.300 -0.050 0.000 1.018 231 V CB -0.345 31.471 31.823 -0.012 0.000 0.641 231 V HN 0.126 nan 8.190 nan 0.000 0.445 232 V N -0.542 119.319 119.914 -0.087 0.000 2.287 232 V HA -0.257 3.916 4.120 0.090 0.000 0.248 232 V C 2.358 178.392 176.094 -0.099 0.000 1.053 232 V CA 2.116 64.362 62.300 -0.090 0.000 1.027 232 V CB -0.632 31.118 31.823 -0.121 0.000 0.646 232 V HN 0.490 nan 8.190 nan 0.000 0.447 233 L N -0.067 121.097 121.223 -0.097 0.000 2.046 233 L HA -0.133 4.261 4.340 0.090 0.000 0.208 233 L C 2.541 179.352 176.870 -0.099 0.000 1.077 233 L CA 2.070 56.885 54.840 -0.042 0.000 0.747 233 L CB -0.613 41.440 42.059 -0.010 0.000 0.896 233 L HN 0.262 nan 8.230 nan 0.000 0.432 234 S N -0.623 115.000 115.700 -0.128 0.000 2.368 234 S HA -0.198 4.325 4.470 0.090 0.000 0.225 234 S C 1.782 176.264 174.600 -0.197 0.000 1.030 234 S CA 1.432 59.527 58.200 -0.175 0.000 0.999 234 S CB -0.263 62.861 63.200 -0.127 0.000 0.844 234 S HN 0.532 nan 8.310 nan 0.000 0.459 235 E N 0.719 120.827 120.200 -0.152 0.000 2.085 235 E HA -0.162 4.242 4.350 0.090 0.000 0.194 235 E C 2.054 178.508 176.600 -0.243 0.000 0.994 235 E CA 1.216 57.523 56.400 -0.155 0.000 0.801 235 E CB -0.224 29.418 29.700 -0.096 0.000 0.743 235 E HN 0.482 nan 8.360 nan 0.000 0.453 236 M N 0.469 119.887 119.600 -0.303 0.000 2.159 236 M HA -0.192 4.342 4.480 0.090 0.000 0.263 236 M C 2.117 178.071 176.300 -0.577 0.000 1.063 236 M CA 1.389 56.305 55.300 -0.639 0.000 1.110 236 M CB -0.090 32.206 32.600 -0.506 0.000 1.374 236 M HN -0.035 nan 8.290 nan 0.000 0.411 237 K N 0.434 120.547 120.400 -0.479 0.000 2.063 237 K HA -0.228 4.146 4.320 0.090 0.000 0.208 237 K C 1.843 178.356 176.600 -0.146 0.000 1.048 237 K CA 2.019 57.950 56.287 -0.592 0.000 0.928 237 K CB -0.283 31.793 32.500 -0.706 0.000 0.713 237 K HN 0.577 nan 8.250 nan 0.000 0.442 238 E N 0.659 120.734 120.200 -0.208 0.000 2.072 238 E HA -0.144 4.260 4.350 0.090 0.000 0.191 238 E C 2.011 178.565 176.600 -0.077 0.000 0.985 238 E CA 1.103 57.382 56.400 -0.202 0.000 0.801 238 E CB -0.236 29.336 29.700 -0.214 0.000 0.750 238 E HN 0.216 nan 8.360 nan 0.000 0.452 239 A N 1.124 123.892 122.820 -0.087 0.000 1.969 239 A HA -0.011 4.363 4.320 0.090 0.000 0.218 239 A C 1.839 179.615 177.584 0.321 0.000 1.169 239 A CA 0.793 52.860 52.037 0.049 0.000 0.635 239 A CB -0.852 18.148 19.000 0.001 0.000 0.810 239 A HN 0.411 nan 8.150 nan 0.000 0.445 240 F N -1.010 119.046 119.950 0.177 0.000 2.773 240 F HA 0.064 4.644 4.527 0.088 0.000 0.304 240 F C 0.606 176.516 175.800 0.184 0.000 1.129 240 F CA -0.757 57.349 58.000 0.178 0.000 1.378 240 F CB -0.151 38.997 39.000 0.247 0.000 1.095 240 F HN 0.168 nan 8.300 nan 0.000 0.565 241 H N 0.463 119.657 119.070 0.208 0.000 3.070 241 H HA 0.219 4.829 4.556 0.090 0.000 0.313 241 H C 1.002 176.391 175.328 0.101 0.000 0.997 241 H CA 1.001 57.121 56.048 0.120 0.000 1.438 241 H CB 0.490 30.284 29.762 0.054 0.000 1.455 241 H HN 0.389 nan 8.280 nan 0.000 0.575 242 G N 2.337 111.182 108.800 0.074 0.000 2.493 242 G HA2 -0.230 3.784 3.960 0.090 0.000 0.206 242 G HA3 -0.230 3.784 3.960 0.090 0.000 0.206 242 G C 0.129 175.045 174.900 0.028 0.000 1.109 242 G CA -0.051 45.079 45.100 0.051 0.000 0.689 242 G HN 0.576 nan 8.290 nan 0.000 0.516 243 L N 1.418 122.671 121.223 0.049 0.000 2.472 243 L HA 0.435 4.829 4.340 0.090 0.000 0.260 243 L C 0.102 176.978 176.870 0.010 0.000 1.209 243 L CA -0.329 54.512 54.840 0.002 0.000 0.817 243 L CB 0.482 42.508 42.059 -0.054 0.000 1.106 243 L HN 0.135 nan 8.230 nan 0.000 0.479 244 D N 1.436 121.826 120.400 -0.017 0.000 2.499 244 D HA 0.299 4.993 4.640 0.090 0.000 0.225 244 D C -1.217 175.076 176.300 -0.012 0.000 1.124 244 D CA -0.020 53.978 54.000 -0.003 0.000 0.938 244 D CB 1.045 41.840 40.800 -0.007 0.000 1.014 244 D HN 0.063 nan 8.370 nan 0.000 0.517 245 V N 3.145 123.070 119.914 0.019 0.000 2.495 245 V HA 0.207 4.381 4.120 0.090 0.000 0.298 245 V C 0.135 176.203 176.094 -0.043 0.000 1.031 245 V CA -0.893 61.372 62.300 -0.058 0.000 0.871 245 V CB 2.207 33.975 31.823 -0.092 0.000 0.988 245 V HN 0.230 nan 8.190 nan 0.000 0.432 246 K N 4.239 124.580 120.400 -0.099 0.000 2.262 246 K HA 0.479 4.853 4.320 0.090 0.000 0.282 246 K C -1.146 175.292 176.600 -0.270 0.000 1.066 246 K CA -0.069 56.157 56.287 -0.101 0.000 0.901 246 K CB 0.205 32.672 32.500 -0.056 0.000 1.089 246 K HN 0.342 nan 8.250 nan 0.000 0.476 247 F N 3.346 123.208 119.950 -0.146 0.000 2.396 247 F HA 0.242 4.824 4.527 0.092 0.000 0.343 247 F C 0.277 175.909 175.800 -0.280 0.000 1.104 247 F CA -0.204 57.727 58.000 -0.114 0.000 1.161 247 F CB 0.975 39.952 39.000 -0.037 0.000 1.146 247 F HN 0.545 nan 8.300 nan 0.000 0.522 248 H N 0.168 119.350 119.070 0.186 0.000 2.697 248 H HA 0.217 4.830 4.556 0.094 0.000 0.270 248 H C 0.880 176.296 175.328 0.148 0.000 1.188 248 H CA -0.313 55.839 56.048 0.173 0.000 1.322 248 H CB 0.784 30.647 29.762 0.167 0.000 1.405 248 H HN 0.637 nan 8.280 nan 0.000 0.502 249 T N -1.029 113.646 114.554 0.201 0.000 3.051 249 T HA -0.057 4.347 4.350 0.090 0.000 0.255 249 T C 1.441 176.214 174.700 0.122 0.000 1.085 249 T CA 0.404 62.586 62.100 0.137 0.000 1.109 249 T CB 0.370 69.286 68.868 0.080 0.000 0.921 249 T HN 0.301 nan 8.240 nan 0.000 0.488 250 Q N 1.142 121.028 119.800 0.144 0.000 2.387 250 Q HA 0.608 5.002 4.340 0.090 0.000 0.212 250 Q C 0.754 176.847 176.000 0.156 0.000 0.925 250 Q CA 0.822 56.700 55.803 0.124 0.000 0.901 250 Q CB 0.776 29.574 28.738 0.100 0.000 1.020 250 Q HN 0.669 nan 8.270 nan 0.000 0.545 251 A N 0.221 123.167 122.820 0.210 0.000 2.599 251 A HA 0.537 4.911 4.320 0.090 0.000 0.294 251 A C -2.001 175.787 177.584 0.339 0.000 1.055 251 A CA -0.653 51.522 52.037 0.229 0.000 0.683 251 A CB 0.714 19.807 19.000 0.154 0.000 1.278 251 A HN 0.089 nan 8.150 nan 0.000 0.412 252 F N 2.799 122.807 119.950 0.097 0.000 2.325 252 F HA 0.576 5.152 4.527 0.082 0.000 0.369 252 F C 0.629 176.455 175.800 0.043 0.000 1.095 252 F CA -0.649 57.355 58.000 0.007 0.000 1.082 252 F CB 1.552 40.481 39.000 -0.119 0.000 1.289 252 F HN 0.612 nan 8.300 nan 0.000 0.462 253 S N 3.589 119.198 115.700 -0.152 0.000 3.021 253 S HA 0.796 5.320 4.470 0.090 0.000 0.252 253 S C -0.336 174.161 174.600 -0.172 0.000 0.996 253 S CA 0.033 58.115 58.200 -0.196 0.000 1.084 253 S CB -0.103 63.073 63.200 -0.040 0.000 1.021 253 S HN 0.886 nan 8.310 nan 0.000 0.566 254 A N 1.809 124.482 122.820 -0.245 0.000 2.612 254 A HA 0.720 5.094 4.320 0.090 0.000 0.293 254 A C -1.170 176.379 177.584 -0.058 0.000 1.075 254 A CA -0.843 51.139 52.037 -0.091 0.000 0.680 254 A CB 0.906 19.897 19.000 -0.016 0.000 1.279 254 A HN 0.658 nan 8.150 nan 0.000 0.411 255 H N 0.227 119.241 119.070 -0.093 0.000 2.466 255 H HA 0.836 5.450 4.556 0.096 0.000 0.338 255 H C -0.004 175.333 175.328 0.015 0.000 1.091 255 H CA -0.366 55.657 56.048 -0.041 0.000 1.207 255 H CB 1.348 31.057 29.762 -0.089 0.000 1.466 255 H HN 1.719 nan 8.280 nan 0.000 0.493 256 G N 1.356 110.166 108.800 0.018 0.000 2.344 256 G HA2 0.385 4.398 3.960 0.090 0.000 0.282 256 G HA3 0.385 4.398 3.960 0.090 0.000 0.282 256 G C -1.102 173.829 174.900 0.053 0.000 1.281 256 G CA 0.064 45.147 45.100 -0.028 0.000 0.877 256 G HN 1.235 nan 8.290 nan 0.000 0.494 257 S N -3.165 112.553 115.700 0.031 0.000 3.856 257 S HA 0.733 5.257 4.470 0.090 0.000 0.290 257 S C 0.502 175.117 174.600 0.025 0.000 1.095 257 S CA 0.839 59.066 58.200 0.046 0.000 1.307 257 S CB 0.770 63.999 63.200 0.050 0.000 1.721 257 S HN 2.845 nan 8.310 nan 0.000 0.462 258 G N 0.169 108.982 108.800 0.022 0.000 2.325 258 G HA2 0.281 4.295 3.960 0.090 0.000 0.214 258 G HA3 0.281 4.295 3.960 0.090 0.000 0.214 258 G C 0.213 175.121 174.900 0.013 0.000 1.087 258 G CA 0.413 45.521 45.100 0.013 0.000 0.811 258 G HN 1.095 nan 8.290 nan 0.000 0.486 259 R N -1.134 119.375 120.500 0.015 0.000 3.224 259 R HA -0.144 4.250 4.340 0.090 0.000 0.473 259 R C 0.042 176.351 176.300 0.016 0.000 0.599 259 R CA 1.725 57.832 56.100 0.012 0.000 1.436 259 R CB -1.380 28.923 30.300 0.005 0.000 2.091 259 R HN 0.601 nan 8.270 nan 0.000 0.386 260 E N 1.212 121.428 120.200 0.028 0.000 1.791 260 E HA 0.098 4.502 4.350 0.090 0.000 0.263 260 E C 0.889 177.525 176.600 0.060 0.000 1.213 260 E CA 0.144 56.568 56.400 0.040 0.000 0.991 260 E CB 0.956 30.689 29.700 0.056 0.000 1.068 260 E HN 0.123 nan 8.360 nan 0.000 0.417 261 V N 4.169 124.110 119.914 0.044 0.000 3.406 261 V HA 0.131 4.305 4.120 0.090 0.000 0.263 261 V C 0.223 176.372 176.094 0.092 0.000 1.172 261 V CA 0.586 62.925 62.300 0.065 0.000 1.140 261 V CB 0.138 31.985 31.823 0.039 0.000 0.784 261 V HN 0.425 nan 8.190 nan 0.000 0.467 262 I N 1.092 121.691 120.570 0.047 0.000 2.406 262 I HA 0.473 4.697 4.170 0.090 0.000 0.290 262 I C -0.876 175.251 176.117 0.016 0.000 0.999 262 I CA -0.478 60.828 61.300 0.010 0.000 1.124 262 I CB 1.639 39.573 38.000 -0.110 0.000 1.289 262 I HN 0.039 nan 8.210 nan 0.000 0.441 263 D N 5.397 125.829 120.400 0.054 0.000 2.185 263 D HA 0.663 5.356 4.640 0.090 0.000 0.247 263 D C -0.676 175.528 176.300 -0.160 0.000 1.027 263 D CA -0.326 53.706 54.000 0.053 0.000 0.861 263 D CB 2.582 43.498 40.800 0.194 0.000 1.202 263 D HN 0.565 nan 8.370 nan 0.000 0.453 264 A N 2.234 124.918 122.820 -0.227 0.000 2.356 264 A HA 0.782 5.156 4.320 0.090 0.000 0.310 264 A C -0.358 177.161 177.584 -0.107 0.000 1.075 264 A CA -0.644 51.222 52.037 -0.286 0.000 0.746 264 A CB 1.220 19.845 19.000 -0.624 0.000 1.221 264 A HN 0.640 nan 8.150 nan 0.000 0.443 265 M N 0.626 120.157 119.600 -0.114 0.000 2.773 265 M HA 0.572 5.106 4.480 0.090 0.000 0.270 265 M C -1.261 174.953 176.300 -0.143 0.000 1.238 265 M CA -0.615 54.649 55.300 -0.061 0.000 0.832 265 M CB 1.113 33.647 32.600 -0.111 0.000 1.672 265 M HN 0.443 nan 8.290 nan 0.000 0.480 266 C N 1.077 120.296 119.300 -0.135 0.000 2.595 266 C HA 0.275 4.788 4.460 0.090 0.000 0.384 266 C C 1.721 176.563 174.990 -0.247 0.000 1.289 266 C CA 0.074 58.938 59.018 -0.256 0.000 2.372 266 C CB -0.280 27.348 27.740 -0.186 0.000 2.593 266 C HN 1.000 nan 8.230 nan 0.000 0.639 267 H N 0.908 119.869 119.070 -0.182 0.000 2.319 267 H HA -0.173 4.437 4.556 0.090 0.000 0.297 267 H C 2.159 177.320 175.328 -0.278 0.000 1.097 267 H CA 1.670 57.590 56.048 -0.213 0.000 1.285 267 H CB -0.060 29.595 29.762 -0.178 0.000 1.368 267 H HN 0.789 nan 8.280 nan 0.000 0.495 268 A N 0.441 123.152 122.820 -0.182 0.000 1.933 268 A HA -0.199 4.175 4.320 0.090 0.000 0.218 268 A C 2.385 179.637 177.584 -0.553 0.000 1.175 268 A CA 2.023 53.780 52.037 -0.468 0.000 0.628 268 A CB -0.907 17.869 19.000 -0.373 0.000 0.814 268 A HN 0.403 nan 8.150 nan 0.000 0.444 269 T N 0.097 114.530 114.554 -0.202 0.000 2.746 269 T HA -0.149 4.254 4.350 0.090 0.000 0.267 269 T C 1.840 176.526 174.700 -0.023 0.000 1.039 269 T CA 1.543 63.633 62.100 -0.015 0.000 1.142 269 T CB -0.386 68.504 68.868 0.038 0.000 0.866 269 T HN 0.352 nan 8.240 nan 0.000 0.444 270 L N 1.108 122.251 121.223 -0.134 0.000 2.017 270 L HA -0.099 4.295 4.340 0.090 0.000 0.208 270 L C 2.510 179.270 176.870 -0.184 0.000 1.073 270 L CA 1.914 56.653 54.840 -0.168 0.000 0.745 270 L CB -1.281 40.584 42.059 -0.323 0.000 0.894 270 L HN 0.175 nan 8.230 nan 0.000 0.432 271 T N -0.958 113.429 114.554 -0.278 0.000 2.635 271 T HA -0.263 4.140 4.350 0.090 0.000 0.267 271 T C 1.740 176.360 174.700 -0.134 0.000 1.040 271 T CA 2.233 64.169 62.100 -0.275 0.000 1.156 271 T CB -0.706 67.945 68.868 -0.362 0.000 0.863 271 T HN 0.464 nan 8.240 nan 0.000 0.430 272 Y N 0.996 121.271 120.300 -0.042 0.000 2.207 272 Y HA -0.213 4.389 4.550 0.087 0.000 0.287 272 Y C 2.898 178.795 175.900 -0.005 0.000 1.156 272 Y CA 1.092 59.173 58.100 -0.032 0.000 1.182 272 Y CB -0.194 38.256 38.460 -0.016 0.000 0.979 272 Y HN 0.046 nan 8.280 nan 0.000 0.521 273 R N 0.479 121.089 120.500 0.183 0.000 2.066 273 R HA -0.129 4.264 4.340 0.090 0.000 0.232 273 R C 1.881 178.232 176.300 0.084 0.000 1.131 273 R CA 1.587 57.768 56.100 0.136 0.000 0.955 273 R CB -0.408 30.035 30.300 0.239 0.000 0.851 273 R HN 0.123 nan 8.270 nan 0.000 0.432 274 M N 0.415 120.043 119.600 0.048 0.000 2.460 274 M HA -0.019 4.515 4.480 0.090 0.000 0.263 274 M C 1.810 178.136 176.300 0.043 0.000 1.071 274 M CA 1.070 56.379 55.300 0.015 0.000 1.096 274 M CB -0.604 31.921 32.600 -0.125 0.000 1.408 274 M HN 0.211 nan 8.290 nan 0.000 0.463 275 L N -0.131 121.129 121.223 0.061 0.000 2.478 275 L HA -0.062 4.332 4.340 0.090 0.000 0.223 275 L C 0.430 177.350 176.870 0.083 0.000 1.140 275 L CA 0.211 55.107 54.840 0.093 0.000 0.842 275 L CB -0.309 41.809 42.059 0.098 0.000 0.953 275 L HN 0.300 nan 8.230 nan 0.000 0.452 276 E N 1.076 121.313 120.200 0.062 0.000 2.316 276 E HA 0.113 4.517 4.350 0.090 0.000 0.275 276 E C -2.104 174.521 176.600 0.041 0.000 1.029 276 E CA -2.115 54.311 56.400 0.043 0.000 0.871 276 E CB 0.286 30.000 29.700 0.023 0.000 1.022 276 E HN -0.079 nan 8.360 nan 0.000 0.418 277 P HA -0.068 nan 4.420 nan 0.000 0.238 277 P C -0.551 176.759 177.300 0.017 0.000 1.679 277 P CA 0.554 63.673 63.100 0.032 0.000 1.080 277 P CB -0.160 31.556 31.700 0.027 0.000 1.961 278 T N -1.492 113.070 114.554 0.013 0.000 2.538 278 T HA 0.387 4.791 4.350 0.090 0.000 0.216 278 T C -0.104 174.587 174.700 -0.016 0.000 0.763 278 T CA -0.993 61.102 62.100 -0.010 0.000 1.313 278 T CB 0.846 69.699 68.868 -0.026 0.000 1.592 278 T HN 0.107 nan 8.240 nan 0.000 0.466 279 R N 1.552 122.022 120.500 -0.050 0.000 2.296 279 R HA 0.575 4.969 4.340 0.090 0.000 0.327 279 R C -0.373 175.891 176.300 -0.060 0.000 1.137 279 R CA -0.626 55.428 56.100 -0.076 0.000 1.020 279 R CB -0.157 30.052 30.300 -0.150 0.000 1.110 279 R HN 0.389 nan 8.270 nan 0.000 0.499 280 V N 3.455 123.364 119.914 -0.008 0.000 2.726 280 V HA -0.110 4.063 4.120 0.090 0.000 0.304 280 V C 0.733 176.794 176.094 -0.055 0.000 1.115 280 V CA 0.412 62.732 62.300 0.032 0.000 1.264 280 V CB 0.316 32.179 31.823 0.067 0.000 0.867 280 V HN 0.464 nan 8.190 nan 0.000 0.498 281 V N 4.146 124.001 119.914 -0.098 0.000 2.472 281 V HA 0.273 4.447 4.120 0.090 0.000 0.290 281 V C 0.510 176.445 176.094 -0.265 0.000 1.037 281 V CA -0.659 61.434 62.300 -0.345 0.000 0.908 281 V CB 1.705 33.016 31.823 -0.853 0.000 0.985 281 V HN 0.920 nan 8.190 nan 0.000 0.454 282 N N 4.978 123.542 118.700 -0.227 0.000 3.124 282 N HA 0.071 4.864 4.740 0.090 0.000 0.284 282 N C -0.529 174.966 175.510 -0.025 0.000 1.209 282 N CA -0.335 52.671 53.050 -0.073 0.000 1.149 282 N CB 0.037 38.501 38.487 -0.039 0.000 1.434 282 N HN 0.555 nan 8.380 nan 0.000 0.529 283 W N 1.187 122.549 121.300 0.104 0.000 2.253 283 W HA 0.131 4.840 4.660 0.081 0.000 0.322 283 W C 0.943 177.479 176.519 0.029 0.000 1.342 283 W CA -0.355 57.036 57.345 0.078 0.000 1.218 283 W CB 0.485 30.014 29.460 0.115 0.000 1.205 283 W HN 0.473 nan 8.180 nan 0.000 0.551 284 E N 1.385 121.727 120.200 0.237 0.000 2.400 284 E HA 0.069 4.473 4.350 0.090 0.000 0.195 284 E C -0.029 176.627 176.600 0.093 0.000 1.012 284 E CA 0.379 56.852 56.400 0.122 0.000 0.875 284 E CB 0.660 30.411 29.700 0.085 0.000 0.859 284 E HN -0.004 nan 8.360 nan 0.000 0.498 285 V N 1.770 121.753 119.914 0.114 0.000 2.686 285 V HA 0.385 4.558 4.120 0.090 0.000 0.306 285 V C -0.837 175.270 176.094 0.022 0.000 1.065 285 V CA -0.664 61.669 62.300 0.055 0.000 0.894 285 V CB 2.104 33.950 31.823 0.038 0.000 1.004 285 V HN 0.052 nan 8.190 nan 0.000 0.424 286 I N 5.527 126.092 120.570 -0.008 0.000 2.447 286 I HA 0.542 4.766 4.170 0.090 0.000 0.287 286 I C -0.920 175.192 176.117 -0.007 0.000 1.023 286 I CA -0.313 60.960 61.300 -0.046 0.000 1.083 286 I CB 2.019 39.990 38.000 -0.049 0.000 1.245 286 I HN 0.425 nan 8.210 nan 0.000 0.434 287 I N 6.662 127.225 120.570 -0.012 0.000 2.389 287 I HA 0.421 4.644 4.170 0.090 0.000 0.288 287 I C -0.502 175.649 176.117 0.055 0.000 0.999 287 I CA -0.476 60.851 61.300 0.045 0.000 1.129 287 I CB 1.610 39.648 38.000 0.063 0.000 1.288 287 I HN 0.409 nan 8.210 nan 0.000 0.444 288 M N 5.142 124.789 119.600 0.078 0.000 2.047 288 M HA 0.300 4.833 4.480 0.090 0.000 0.342 288 M C -0.744 175.618 176.300 0.103 0.000 1.058 288 M CA -0.555 54.802 55.300 0.094 0.000 0.991 288 M CB 1.073 33.719 32.600 0.076 0.000 1.474 288 M HN 0.404 nan 8.290 nan 0.000 0.419 289 D N 3.032 123.491 120.400 0.098 0.000 2.304 289 D HA 0.067 4.760 4.640 0.090 0.000 0.247 289 D C 0.136 176.474 176.300 0.063 0.000 1.089 289 D CA 0.712 54.776 54.000 0.107 0.000 0.910 289 D CB 0.839 41.698 40.800 0.099 0.000 1.199 289 D HN 0.522 nan 8.370 nan 0.000 0.426 290 E N 1.016 121.269 120.200 0.089 0.000 2.210 290 E HA -0.218 4.186 4.350 0.090 0.000 0.201 290 E C -0.663 175.798 176.600 -0.233 0.000 1.339 290 E CA 0.724 57.117 56.400 -0.011 0.000 0.699 290 E CB -1.685 28.049 29.700 0.056 0.000 1.126 290 E HN 0.464 nan 8.360 nan 0.000 0.355 291 A N 1.806 124.599 122.820 -0.045 0.000 3.033 291 A HA 0.060 4.433 4.320 0.090 0.000 0.250 291 A C 1.009 178.596 177.584 0.004 0.000 1.633 291 A CA 0.274 52.301 52.037 -0.018 0.000 1.290 291 A CB -0.592 18.398 19.000 -0.017 0.000 1.048 291 A HN 0.520 nan 8.150 nan 0.000 0.648 292 H N -2.900 116.265 119.070 0.158 0.000 3.540 292 H HA 0.260 4.870 4.556 0.091 0.000 0.259 292 H C -0.445 174.902 175.328 0.030 0.000 1.197 292 H CA -0.523 55.553 56.048 0.046 0.000 1.136 292 H CB -0.304 29.434 29.762 -0.039 0.000 1.605 292 H HN 0.385 nan 8.280 nan 0.000 0.657 293 F N 1.789 121.698 119.950 -0.069 0.000 2.450 293 F HA 0.165 4.745 4.527 0.089 0.000 0.339 293 F C 1.354 177.141 175.800 -0.022 0.000 1.146 293 F CA -0.244 57.757 58.000 0.002 0.000 1.267 293 F CB 1.296 40.288 39.000 -0.014 0.000 1.178 293 F HN -0.002 nan 8.300 nan 0.000 0.585 294 L N 1.781 123.056 121.223 0.086 0.000 2.910 294 L HA 0.131 4.525 4.340 0.090 0.000 0.252 294 L C 0.036 176.838 176.870 -0.113 0.000 1.195 294 L CA -0.366 54.425 54.840 -0.081 0.000 1.003 294 L CB -0.574 41.378 42.059 -0.177 0.000 1.328 294 L HN 0.576 nan 8.230 nan 0.000 0.540 295 D N -0.304 120.104 120.400 0.013 0.000 2.362 295 D HA 0.074 4.768 4.640 0.090 0.000 0.242 295 D C -2.052 174.216 176.300 -0.053 0.000 1.132 295 D CA -1.530 52.459 54.000 -0.018 0.000 0.907 295 D CB 1.352 42.175 40.800 0.039 0.000 1.195 295 D HN -0.155 nan 8.370 nan 0.000 0.429 296 P HA -0.126 nan 4.420 nan 0.000 0.216 296 P C 1.288 178.567 177.300 -0.036 0.000 1.150 296 P CA 2.134 65.208 63.100 -0.042 0.000 0.837 296 P CB 0.011 31.706 31.700 -0.007 0.000 0.786 297 A N -0.944 121.847 122.820 -0.048 0.000 1.969 297 A HA -0.135 4.239 4.320 0.090 0.000 0.218 297 A C 2.332 179.827 177.584 -0.148 0.000 1.169 297 A CA 1.932 53.919 52.037 -0.083 0.000 0.635 297 A CB -1.384 17.561 19.000 -0.092 0.000 0.810 297 A HN 0.115 nan 8.150 nan 0.000 0.445 298 S N -0.322 115.297 115.700 -0.135 0.000 2.387 298 S HA -0.031 4.493 4.470 0.090 0.000 0.226 298 S C 1.780 176.232 174.600 -0.248 0.000 1.026 298 S CA 1.257 59.242 58.200 -0.358 0.000 0.972 298 S CB -0.396 62.787 63.200 -0.029 0.000 0.814 298 S HN 0.550 nan 8.310 nan 0.000 0.477 299 I N 1.701 122.221 120.570 -0.083 0.000 2.202 299 I HA -0.162 4.061 4.170 0.090 0.000 0.242 299 I C 2.688 178.829 176.117 0.039 0.000 1.091 299 I CA 1.068 62.379 61.300 0.018 0.000 1.368 299 I CB -0.472 37.575 38.000 0.078 0.000 1.058 299 I HN 0.243 nan 8.210 nan 0.000 0.410 300 A N 0.809 123.639 122.820 0.017 0.000 1.908 300 A HA -0.188 4.186 4.320 0.090 0.000 0.218 300 A C 2.537 180.163 177.584 0.070 0.000 1.181 300 A CA 1.941 54.011 52.037 0.055 0.000 0.627 300 A CB -0.881 18.139 19.000 0.033 0.000 0.818 300 A HN 0.435 nan 8.150 nan 0.000 0.445 301 A N -0.225 122.564 122.820 -0.052 0.000 1.902 301 A HA -0.170 4.203 4.320 0.090 0.000 0.217 301 A C 2.237 179.900 177.584 0.133 0.000 1.181 301 A CA 1.490 53.525 52.037 -0.004 0.000 0.623 301 A CB -0.477 18.345 19.000 -0.297 0.000 0.818 301 A HN 0.561 nan 8.150 nan 0.000 0.443 302 R N -0.938 119.564 120.500 0.002 0.000 2.091 302 R HA -0.123 4.270 4.340 0.090 0.000 0.238 302 R C 2.393 178.816 176.300 0.205 0.000 1.136 302 R CA 1.233 57.348 56.100 0.025 0.000 0.959 302 R CB -0.669 29.561 30.300 -0.116 0.000 0.856 302 R HN 0.537 nan 8.270 nan 0.000 0.437 303 G N 0.218 109.159 108.800 0.235 0.000 2.402 303 G HA2 -0.284 3.730 3.960 0.090 0.000 0.216 303 G HA3 -0.284 3.730 3.960 0.090 0.000 0.216 303 G C 1.147 176.213 174.900 0.276 0.000 1.162 303 G CA 0.483 45.738 45.100 0.259 0.000 0.777 303 G HN 0.472 nan 8.290 nan 0.000 0.539 304 W N 1.803 123.166 121.300 0.105 0.000 2.379 304 W HA 0.123 4.810 4.660 0.045 0.000 0.307 304 W C 2.638 179.251 176.519 0.158 0.000 1.200 304 W CA 2.109 59.529 57.345 0.124 0.000 1.297 304 W CB -0.214 29.296 29.460 0.083 0.000 1.140 304 W HN 0.224 nan 8.180 nan 0.000 0.507 305 A N 0.739 123.611 122.820 0.087 0.000 1.930 305 A HA -0.007 4.366 4.320 0.090 0.000 0.217 305 A C 2.099 179.611 177.584 -0.120 0.000 1.175 305 A CA 2.319 54.225 52.037 -0.218 0.000 0.627 305 A CB -1.473 17.542 19.000 0.024 0.000 0.815 305 A HN 0.434 nan 8.150 nan 0.000 0.443 306 A N -0.776 122.087 122.820 0.072 0.000 1.933 306 A HA -0.163 4.211 4.320 0.090 0.000 0.218 306 A C 1.996 179.584 177.584 0.006 0.000 1.175 306 A CA 2.058 54.156 52.037 0.101 0.000 0.628 306 A CB -0.833 18.302 19.000 0.226 0.000 0.814 306 A HN 0.804 nan 8.150 nan 0.000 0.444 307 H N -0.432 118.596 119.070 -0.071 0.000 2.357 307 H HA -0.006 4.595 4.556 0.074 0.000 0.301 307 H C 2.201 177.440 175.328 -0.148 0.000 1.082 307 H CA 1.844 57.839 56.048 -0.087 0.000 1.342 307 H CB -0.113 29.619 29.762 -0.050 0.000 1.389 307 H HN 0.393 nan 8.280 nan 0.000 0.511 308 R N -0.073 120.218 120.500 -0.348 0.000 2.105 308 R HA -0.105 4.289 4.340 0.090 0.000 0.239 308 R C 2.508 178.643 176.300 -0.274 0.000 1.135 308 R CA 1.030 56.904 56.100 -0.377 0.000 0.967 308 R CB -0.330 29.688 30.300 -0.470 0.000 0.861 308 R HN 0.450 nan 8.270 nan 0.000 0.442 309 A N 1.216 123.913 122.820 -0.206 0.000 1.873 309 A HA -0.149 4.225 4.320 0.090 0.000 0.215 309 A C 2.079 179.578 177.584 -0.142 0.000 1.186 309 A CA 1.088 53.046 52.037 -0.131 0.000 0.616 309 A CB -0.356 18.602 19.000 -0.071 0.000 0.823 309 A HN 0.212 nan 8.150 nan 0.000 0.442 310 R N -0.464 119.936 120.500 -0.167 0.000 2.159 310 R HA -0.073 4.321 4.340 0.090 0.000 0.237 310 R C 1.994 178.177 176.300 -0.195 0.000 1.131 310 R CA 1.057 57.063 56.100 -0.157 0.000 0.982 310 R CB -0.380 29.840 30.300 -0.132 0.000 0.868 310 R HN 0.488 nan 8.270 nan 0.000 0.453 311 A N 0.707 123.341 122.820 -0.310 0.000 2.238 311 A HA -0.008 4.366 4.320 0.090 0.000 0.208 311 A C 0.278 177.770 177.584 -0.152 0.000 1.177 311 A CA 0.175 52.053 52.037 -0.265 0.000 0.804 311 A CB -0.191 18.571 19.000 -0.398 0.000 0.823 311 A HN 0.446 nan 8.150 nan 0.000 0.482 312 N N -1.038 117.583 118.700 -0.130 0.000 2.741 312 N HA -0.186 4.608 4.740 0.090 0.000 0.250 312 N C 0.516 175.986 175.510 -0.068 0.000 1.115 312 N CA 1.375 54.375 53.050 -0.083 0.000 0.724 312 N CB -1.127 37.324 38.487 -0.061 0.000 1.090 312 N HN 0.756 nan 8.380 nan 0.000 0.558 313 E N -1.510 118.637 120.200 -0.088 0.000 2.276 313 E HA 0.212 4.616 4.350 0.090 0.000 0.193 313 E C -0.256 176.326 176.600 -0.030 0.000 0.983 313 E CA 0.570 56.938 56.400 -0.053 0.000 0.861 313 E CB 0.393 30.056 29.700 -0.062 0.000 0.817 313 E HN 0.270 nan 8.360 nan 0.000 0.485 314 S N -0.465 115.202 115.700 -0.055 0.000 2.607 314 S HA 0.642 5.166 4.470 0.090 0.000 0.273 314 S C -1.125 173.457 174.600 -0.030 0.000 1.148 314 S CA -0.923 57.261 58.200 -0.028 0.000 0.833 314 S CB 1.943 65.109 63.200 -0.056 0.000 1.130 314 S HN 0.180 nan 8.310 nan 0.000 0.470 315 A N 1.356 124.175 122.820 -0.001 0.000 2.301 315 A HA 0.714 5.087 4.320 0.090 0.000 0.298 315 A C -0.207 177.380 177.584 0.004 0.000 1.185 315 A CA -0.344 51.697 52.037 0.007 0.000 0.830 315 A CB 0.208 19.227 19.000 0.031 0.000 1.112 315 A HN 0.575 nan 8.150 nan 0.000 0.508 316 T N 2.933 117.490 114.554 0.006 0.000 2.807 316 T HA 0.587 4.991 4.350 0.090 0.000 0.279 316 T C -0.479 174.247 174.700 0.044 0.000 0.993 316 T CA 0.052 62.160 62.100 0.012 0.000 0.970 316 T CB 0.502 69.370 68.868 0.000 0.000 0.950 316 T HN 0.456 nan 8.240 nan 0.000 0.441 317 I N 3.833 124.435 120.570 0.053 0.000 2.466 317 I HA 0.418 4.642 4.170 0.090 0.000 0.289 317 I C -0.703 175.450 176.117 0.059 0.000 1.026 317 I CA -0.849 60.494 61.300 0.070 0.000 1.078 317 I CB 1.711 39.783 38.000 0.121 0.000 1.249 317 I HN 0.288 nan 8.210 nan 0.000 0.429 318 L N 6.684 127.925 121.223 0.030 0.000 2.296 318 L HA 0.576 4.970 4.340 0.090 0.000 0.286 318 L C -0.498 176.385 176.870 0.022 0.000 1.023 318 L CA -0.522 54.321 54.840 0.005 0.000 0.812 318 L CB 1.582 43.597 42.059 -0.073 0.000 1.223 318 L HN 0.547 nan 8.230 nan 0.000 0.421 319 M N 3.760 123.403 119.600 0.073 0.000 2.114 319 M HA 0.480 5.014 4.480 0.090 0.000 0.332 319 M C -0.331 176.054 176.300 0.142 0.000 1.014 319 M CA -0.098 55.267 55.300 0.110 0.000 0.956 319 M CB 1.851 34.585 32.600 0.223 0.000 1.551 319 M HN 0.613 nan 8.290 nan 0.000 0.427 320 T N 0.795 115.419 114.554 0.118 0.000 3.094 320 T HA 0.440 4.843 4.350 0.090 0.000 0.373 320 T C -0.242 174.508 174.700 0.084 0.000 1.806 320 T CA -0.045 62.170 62.100 0.191 0.000 1.107 320 T CB 1.069 70.118 68.868 0.300 0.000 1.632 320 T HN 0.680 nan 8.240 nan 0.000 0.488 321 A N 2.011 124.871 122.820 0.065 0.000 2.169 321 A HA 0.356 4.730 4.320 0.090 0.000 0.212 321 A C 1.208 178.763 177.584 -0.049 0.000 1.153 321 A CA 1.253 53.297 52.037 0.011 0.000 0.756 321 A CB -0.257 18.754 19.000 0.018 0.000 0.813 321 A HN 1.357 nan 8.150 nan 0.000 0.471 322 T N -0.945 113.571 114.554 -0.063 0.000 3.410 322 T HA 0.448 4.851 4.350 0.090 0.000 0.328 322 T C -2.932 171.762 174.700 -0.010 0.000 1.567 322 T CA -1.871 60.179 62.100 -0.084 0.000 1.626 322 T CB 1.081 69.838 68.868 -0.185 0.000 0.939 322 T HN 0.100 nan 8.240 nan 0.000 0.656 323 P HA 0.305 nan 4.420 nan 0.000 0.272 323 P C -2.745 174.585 177.300 0.050 0.000 1.240 323 P CA -1.460 61.657 63.100 0.029 0.000 0.791 323 P CB -0.348 31.372 31.700 0.033 0.000 0.978 324 P HA 0.085 nan 4.420 nan 0.000 0.265 324 P C 1.025 178.396 177.300 0.118 0.000 1.193 324 P CA 1.335 64.514 63.100 0.131 0.000 0.765 324 P CB -0.192 31.650 31.700 0.236 0.000 0.823 325 G N 1.420 110.253 108.800 0.054 0.000 2.259 325 G HA2 -0.195 3.819 3.960 0.090 0.000 0.217 325 G HA3 -0.195 3.819 3.960 0.090 0.000 0.217 325 G C 0.345 175.238 174.900 -0.012 0.000 1.001 325 G CA 0.179 45.287 45.100 0.014 0.000 0.627 325 G HN 0.779 nan 8.290 nan 0.000 0.501 326 T N -0.589 113.956 114.554 -0.014 0.000 2.849 326 T HA 0.614 5.018 4.350 0.090 0.000 0.284 326 T C 0.765 175.427 174.700 -0.063 0.000 1.004 326 T CA 0.763 62.837 62.100 -0.045 0.000 1.021 326 T CB 1.722 70.555 68.868 -0.058 0.000 1.013 326 T HN 1.471 nan 8.240 nan 0.000 0.527 327 S N -1.277 114.373 115.700 -0.082 0.000 2.924 327 S HA 0.200 4.724 4.470 0.090 0.000 0.244 327 S C -0.981 173.544 174.600 -0.124 0.000 0.842 327 S CA -0.813 57.329 58.200 -0.097 0.000 1.086 327 S CB -0.172 62.984 63.200 -0.073 0.000 1.295 327 S HN 0.771 nan 8.310 nan 0.000 0.500 328 D N 1.808 122.119 120.400 -0.148 0.000 2.317 328 D HA 0.331 5.025 4.640 0.090 0.000 0.234 328 D C 0.822 176.946 176.300 -0.293 0.000 1.112 328 D CA -0.224 53.673 54.000 -0.172 0.000 0.840 328 D CB 1.345 42.053 40.800 -0.155 0.000 1.078 328 D HN 0.337 nan 8.370 nan 0.000 0.486 329 E N 2.128 122.068 120.200 -0.434 0.000 2.285 329 E HA -0.036 4.368 4.350 0.090 0.000 0.194 329 E C 0.039 176.003 176.600 -1.060 0.000 0.997 329 E CA 0.627 56.516 56.400 -0.853 0.000 0.845 329 E CB 0.195 29.113 29.700 -1.304 0.000 0.782 329 E HN 0.471 nan 8.360 nan 0.000 0.491 330 F N 0.893 120.705 119.950 -0.230 0.000 2.542 330 F HA 0.284 4.865 4.527 0.090 0.000 0.323 330 F C -2.096 173.574 175.800 -0.217 0.000 1.411 330 F CA -2.123 55.739 58.000 -0.230 0.000 1.124 330 F CB 0.645 39.540 39.000 -0.175 0.000 1.331 330 F HN -0.114 nan 8.300 nan 0.000 0.560 331 P HA 0.136 nan 4.420 nan 0.000 0.289 331 P C -0.219 176.981 177.300 -0.167 0.000 1.299 331 P CA -0.230 62.738 63.100 -0.221 0.000 0.766 331 P CB 0.760 32.330 31.700 -0.216 0.000 1.226 332 H N -1.058 117.939 119.070 -0.122 0.000 2.836 332 H HA 0.313 4.923 4.556 0.090 0.000 0.368 332 H C 0.593 175.655 175.328 -0.444 0.000 1.164 332 H CA 0.169 56.071 56.048 -0.243 0.000 1.425 332 H CB 0.338 29.986 29.762 -0.189 0.000 1.414 332 H HN 0.458 nan 8.280 nan 0.000 0.614 333 S N 0.902 116.363 115.700 -0.398 0.000 2.579 333 S HA 0.188 4.712 4.470 0.090 0.000 0.272 333 S C 0.443 174.849 174.600 -0.323 0.000 1.141 333 S CA -1.133 56.845 58.200 -0.371 0.000 0.843 333 S CB 1.635 64.751 63.200 -0.140 0.000 1.122 333 S HN 0.595 nan 8.310 nan 0.000 0.468 334 N N 0.966 119.618 118.700 -0.081 0.000 2.120 334 N HA 0.095 4.888 4.740 0.090 0.000 0.188 334 N C 0.844 176.377 175.510 0.038 0.000 1.024 334 N CA 1.647 54.755 53.050 0.097 0.000 0.852 334 N CB -0.571 37.991 38.487 0.126 0.000 1.003 334 N HN 0.874 nan 8.380 nan 0.000 0.424 335 G N -0.204 108.601 108.800 0.009 0.000 2.453 335 G HA2 0.408 4.422 3.960 0.090 0.000 0.323 335 G HA3 0.408 4.422 3.960 0.090 0.000 0.323 335 G C -0.867 174.030 174.900 -0.006 0.000 1.198 335 G CA -0.501 44.604 45.100 0.009 0.000 0.959 335 G HN -0.008 nan 8.290 nan 0.000 0.482 336 E N -0.111 120.088 120.200 -0.003 0.000 2.384 336 E HA 0.174 4.578 4.350 0.090 0.000 0.266 336 E C -0.209 176.388 176.600 -0.006 0.000 1.012 336 E CA 0.395 56.790 56.400 -0.009 0.000 0.901 336 E CB 1.203 30.897 29.700 -0.009 0.000 0.967 336 E HN 0.243 nan 8.360 nan 0.000 0.435 337 I N 2.443 123.007 120.570 -0.010 0.000 2.412 337 I HA 0.120 4.344 4.170 0.090 0.000 0.296 337 I C 0.262 176.369 176.117 -0.017 0.000 0.987 337 I CA -0.473 60.827 61.300 0.000 0.000 1.180 337 I CB 1.562 39.569 38.000 0.011 0.000 1.340 337 I HN 0.486 nan 8.210 nan 0.000 0.455 338 E N 6.128 126.311 120.200 -0.029 0.000 2.089 338 E HA 0.131 4.534 4.350 0.090 0.000 0.284 338 E C -1.207 175.330 176.600 -0.105 0.000 1.023 338 E CA -0.591 55.761 56.400 -0.079 0.000 0.819 338 E CB 0.679 30.320 29.700 -0.099 0.000 1.076 338 E HN 0.427 nan 8.360 nan 0.000 0.396 339 D N 3.677 124.027 120.400 -0.084 0.000 2.198 339 D HA 0.270 4.964 4.640 0.090 0.000 0.245 339 D C -0.789 175.444 176.300 -0.111 0.000 1.079 339 D CA -0.333 53.670 54.000 0.005 0.000 0.854 339 D CB 1.975 42.758 40.800 -0.029 0.000 1.148 339 D HN 0.146 nan 8.370 nan 0.000 0.456 340 V N 2.802 122.603 119.914 -0.188 0.000 2.524 340 V HA 0.175 4.349 4.120 0.090 0.000 0.297 340 V C -0.069 175.761 176.094 -0.440 0.000 1.035 340 V CA -0.834 61.259 62.300 -0.345 0.000 0.867 340 V CB 2.018 33.489 31.823 -0.586 0.000 1.004 340 V HN 0.415 nan 8.190 nan 0.000 0.426 341 Q N 2.513 122.013 119.800 -0.500 0.000 2.294 341 Q HA 0.639 5.032 4.340 0.090 0.000 0.257 341 Q C -0.469 175.257 176.000 -0.457 0.000 0.955 341 Q CA 0.177 55.483 55.803 -0.828 0.000 0.936 341 Q CB 1.439 29.845 28.738 -0.553 0.000 1.188 341 Q HN 0.876 nan 8.270 nan 0.000 0.420 342 T N 2.356 116.670 114.554 -0.401 0.000 2.786 342 T HA 0.139 4.543 4.350 0.090 0.000 0.316 342 T C -1.666 172.977 174.700 -0.096 0.000 1.503 342 T CA -0.812 61.158 62.100 -0.217 0.000 1.019 342 T CB 1.185 69.888 68.868 -0.274 0.000 1.415 342 T HN 0.533 nan 8.240 nan 0.000 0.496 343 D N 2.154 122.557 120.400 0.004 0.000 2.425 343 D HA 0.367 5.061 4.640 0.090 0.000 0.247 343 D C -0.102 176.249 176.300 0.086 0.000 1.147 343 D CA 0.564 54.606 54.000 0.069 0.000 0.879 343 D CB 0.364 41.256 40.800 0.153 0.000 1.179 343 D HN 0.427 nan 8.370 nan 0.000 0.456 344 I N 3.995 124.572 120.570 0.011 0.000 2.447 344 I HA 0.231 4.455 4.170 0.090 0.000 0.287 344 I C -2.112 173.941 176.117 -0.105 0.000 1.023 344 I CA -2.043 59.212 61.300 -0.075 0.000 1.083 344 I CB 2.043 40.051 38.000 0.012 0.000 1.245 344 I HN 0.077 nan 8.210 nan 0.000 0.434 345 P HA 0.119 nan 4.420 nan 0.000 0.271 345 P C 0.287 177.640 177.300 0.089 0.000 1.218 345 P CA -0.212 62.775 63.100 -0.189 0.000 0.780 345 P CB 0.928 32.361 31.700 -0.445 0.000 0.901 346 S N -0.737 115.007 115.700 0.073 0.000 2.559 346 S HA 0.139 4.663 4.470 0.090 0.000 0.226 346 S C 0.357 174.963 174.600 0.010 0.000 1.000 346 S CA -0.405 57.831 58.200 0.059 0.000 0.948 346 S CB -0.159 63.080 63.200 0.065 0.000 0.870 346 S HN 0.684 nan 8.310 nan 0.000 0.497 347 E N 0.514 120.750 120.200 0.059 0.000 2.393 347 E HA 0.625 5.029 4.350 0.090 0.000 0.273 347 E C -3.352 173.348 176.600 0.167 0.000 0.918 347 E CA -2.721 53.712 56.400 0.055 0.000 0.773 347 E CB 0.704 30.433 29.700 0.048 0.000 1.275 347 E HN -0.118 nan 8.360 nan 0.000 0.451 348 P HA -0.011 nan 4.420 nan 0.000 0.266 348 P C -1.271 176.126 177.300 0.163 0.000 1.186 348 P CA 0.383 63.495 63.100 0.022 0.000 0.767 348 P CB 0.045 31.668 31.700 -0.129 0.000 0.820 349 W N 2.054 123.346 121.300 -0.014 0.000 2.962 349 W HA 0.510 5.224 4.660 0.089 0.000 0.341 349 W C 0.085 176.619 176.519 0.026 0.000 1.155 349 W CA -0.804 56.564 57.345 0.038 0.000 1.165 349 W CB 0.392 29.928 29.460 0.127 0.000 1.435 349 W HN 0.280 nan 8.180 nan 0.000 0.546 350 N N 0.098 118.889 118.700 0.151 0.000 2.184 350 N HA 0.276 5.069 4.740 0.090 0.000 0.206 350 N C -0.449 175.134 175.510 0.122 0.000 1.151 350 N CA 0.193 53.264 53.050 0.034 0.000 0.878 350 N CB 1.164 39.660 38.487 0.015 0.000 1.014 350 N HN 0.521 nan 8.380 nan 0.000 0.512 351 T N -2.435 112.288 114.554 0.283 0.000 2.893 351 T HA 0.470 4.874 4.350 0.090 0.000 0.337 351 T C 0.020 174.822 174.700 0.170 0.000 1.587 351 T CA -0.030 62.191 62.100 0.201 0.000 1.066 351 T CB 0.615 69.539 68.868 0.093 0.000 1.414 351 T HN 0.565 nan 8.240 nan 0.000 0.488 352 G N 2.122 110.941 108.800 0.031 0.000 2.176 352 G HA2 -0.161 3.853 3.960 0.090 0.000 0.253 352 G HA3 -0.161 3.853 3.960 0.090 0.000 0.253 352 G C 0.106 174.713 174.900 -0.488 0.000 0.979 352 G CA 0.559 45.531 45.100 -0.214 0.000 0.641 352 G HN 0.908 nan 8.290 nan 0.000 0.530 353 H N 0.085 119.112 119.070 -0.073 0.000 2.674 353 H HA 0.240 4.850 4.556 0.090 0.000 0.235 353 H C 0.590 175.737 175.328 -0.303 0.000 1.330 353 H CA -0.166 55.674 56.048 -0.347 0.000 1.052 353 H CB 0.590 29.739 29.762 -1.021 0.000 1.954 353 H HN 0.178 nan 8.280 nan 0.000 0.566 354 D N 0.868 121.297 120.400 0.050 0.000 2.218 354 D HA -0.153 4.540 4.640 0.090 0.000 0.204 354 D C 2.193 178.521 176.300 0.047 0.000 0.976 354 D CA 0.769 54.825 54.000 0.093 0.000 0.853 354 D CB -0.047 40.821 40.800 0.114 0.000 0.939 354 D HN 0.654 nan 8.370 nan 0.000 0.481 355 W N 1.064 122.368 121.300 0.008 0.000 2.364 355 W HA -0.104 4.610 4.660 0.089 0.000 0.281 355 W C 1.530 178.010 176.519 -0.065 0.000 1.219 355 W CA 0.337 57.657 57.345 -0.042 0.000 1.220 355 W CB -1.143 28.257 29.460 -0.100 0.000 1.127 355 W HN 0.004 nan 8.180 nan 0.000 0.556 356 I N 1.298 121.374 120.570 -0.823 0.000 2.133 356 I HA -0.301 3.923 4.170 0.090 0.000 0.238 356 I C 2.696 178.750 176.117 -0.105 0.000 1.074 356 I CA 1.573 62.402 61.300 -0.786 0.000 1.342 356 I CB -0.724 36.692 38.000 -0.973 0.000 1.053 356 I HN -0.115 nan 8.210 nan 0.000 0.404 357 L N 0.417 121.673 121.223 0.056 0.000 2.418 357 L HA 0.015 4.409 4.340 0.090 0.000 0.218 357 L C 2.666 179.602 176.870 0.109 0.000 1.125 357 L CA 0.518 55.457 54.840 0.165 0.000 0.835 357 L CB -0.588 41.568 42.059 0.161 0.000 0.953 357 L HN 0.199 nan 8.230 nan 0.000 0.454 358 A N -0.845 122.024 122.820 0.082 0.000 2.067 358 A HA -0.145 4.229 4.320 0.090 0.000 0.219 358 A C 0.937 178.567 177.584 0.077 0.000 1.158 358 A CA 0.713 52.799 52.037 0.082 0.000 0.661 358 A CB -0.313 18.744 19.000 0.094 0.000 0.801 358 A HN 0.296 nan 8.150 nan 0.000 0.452 359 D N -0.196 120.251 120.400 0.077 0.000 2.280 359 D HA 0.248 4.941 4.640 0.090 0.000 0.243 359 D C 0.398 176.711 176.300 0.022 0.000 1.129 359 D CA -0.229 53.810 54.000 0.066 0.000 0.848 359 D CB 0.835 41.691 40.800 0.093 0.000 1.107 359 D HN -0.092 nan 8.370 nan 0.000 0.471 360 K N 2.895 123.304 120.400 0.015 0.000 2.374 360 K HA 0.129 4.503 4.320 0.090 0.000 0.196 360 K C 0.405 176.979 176.600 -0.043 0.000 1.023 360 K CA -0.211 56.070 56.287 -0.009 0.000 1.103 360 K CB 0.200 32.706 32.500 0.011 0.000 0.848 360 K HN 0.323 nan 8.250 nan 0.000 0.528 361 R N 2.206 122.682 120.500 -0.041 0.000 2.590 361 R HA 0.054 4.447 4.340 0.090 0.000 0.274 361 R C -2.195 174.033 176.300 -0.120 0.000 1.061 361 R CA -1.229 54.843 56.100 -0.046 0.000 1.081 361 R CB -0.140 30.157 30.300 -0.005 0.000 0.984 361 R HN -0.007 nan 8.270 nan 0.000 0.448 362 P HA -0.019 nan 4.420 nan 0.000 0.267 362 P C -0.854 176.359 177.300 -0.146 0.000 1.205 362 P CA 0.230 63.251 63.100 -0.131 0.000 0.765 362 P CB 0.942 32.608 31.700 -0.056 0.000 0.828 363 T N 2.018 116.416 114.554 -0.260 0.000 2.861 363 T HA 0.597 5.001 4.350 0.090 0.000 0.287 363 T C -0.456 174.214 174.700 -0.050 0.000 1.003 363 T CA -0.355 61.618 62.100 -0.212 0.000 0.977 363 T CB 1.641 70.200 68.868 -0.514 0.000 0.996 363 T HN 0.417 nan 8.240 nan 0.000 0.448 364 A N 2.475 125.316 122.820 0.035 0.000 2.304 364 A HA 0.713 5.086 4.320 0.090 0.000 0.323 364 A C -1.549 176.072 177.584 0.063 0.000 1.195 364 A CA -0.664 51.379 52.037 0.010 0.000 0.826 364 A CB 0.839 19.792 19.000 -0.077 0.000 1.184 364 A HN 0.756 nan 8.150 nan 0.000 0.496 365 W N 4.003 125.196 121.300 -0.178 0.000 2.554 365 W HA 0.618 5.332 4.660 0.089 0.000 0.324 365 W C -2.224 174.160 176.519 -0.226 0.000 1.018 365 W CA -2.058 55.247 57.345 -0.066 0.000 1.243 365 W CB 1.090 30.615 29.460 0.107 0.000 1.345 365 W HN 0.520 nan 8.180 nan 0.000 0.441 366 F N 6.620 126.896 119.950 0.542 0.000 2.404 366 F HA 0.397 4.978 4.527 0.090 0.000 0.358 366 F C 0.357 176.340 175.800 0.305 0.000 1.120 366 F CA -0.283 57.912 58.000 0.325 0.000 1.144 366 F CB 0.585 39.733 39.000 0.247 0.000 1.133 366 F HN -0.096 nan 8.300 nan 0.000 0.495 367 L N 5.494 126.866 121.223 0.249 0.000 2.313 367 L HA 0.477 4.870 4.340 0.090 0.000 0.268 367 L C -1.467 175.498 176.870 0.159 0.000 1.010 367 L CA -1.813 53.095 54.840 0.114 0.000 0.814 367 L CB 1.816 43.804 42.059 -0.118 0.000 1.304 367 L HN 0.293 nan 8.230 nan 0.000 0.441 368 P HA -0.014 nan 4.420 nan 0.000 0.231 368 P C -0.176 177.305 177.300 0.302 0.000 1.168 368 P CA 0.596 63.817 63.100 0.201 0.000 0.779 368 P CB 0.369 32.159 31.700 0.151 0.000 0.844 369 S N -2.282 113.531 115.700 0.189 0.000 2.596 369 S HA 0.364 4.888 4.470 0.090 0.000 0.270 369 S C 0.581 175.194 174.600 0.022 0.000 1.155 369 S CA -0.794 57.468 58.200 0.104 0.000 0.827 369 S CB 0.508 63.727 63.200 0.032 0.000 1.130 369 S HN -0.285 nan 8.310 nan 0.000 0.467 370 I N 1.187 121.749 120.570 -0.013 0.000 2.394 370 I HA -0.051 4.172 4.170 0.090 0.000 0.251 370 I C 2.696 178.782 176.117 -0.051 0.000 1.136 370 I CA 1.276 62.559 61.300 -0.028 0.000 1.425 370 I CB -0.998 36.985 38.000 -0.029 0.000 1.079 370 I HN 0.870 nan 8.210 nan 0.000 0.425 371 R N 1.211 121.674 120.500 -0.061 0.000 2.080 371 R HA -0.188 4.206 4.340 0.090 0.000 0.236 371 R C 2.383 178.645 176.300 -0.063 0.000 1.137 371 R CA 1.982 58.044 56.100 -0.065 0.000 0.943 371 R CB -0.179 30.077 30.300 -0.073 0.000 0.846 371 R HN 0.287 nan 8.270 nan 0.000 0.431 372 A N 0.618 123.410 122.820 -0.047 0.000 1.908 372 A HA -0.127 4.247 4.320 0.090 0.000 0.218 372 A C 2.364 179.871 177.584 -0.129 0.000 1.181 372 A CA 1.793 53.791 52.037 -0.065 0.000 0.627 372 A CB -0.822 18.163 19.000 -0.024 0.000 0.818 372 A HN 0.580 nan 8.150 nan 0.000 0.445 373 A N 0.177 122.925 122.820 -0.120 0.000 1.902 373 A HA -0.202 4.172 4.320 0.090 0.000 0.217 373 A C 1.946 179.440 177.584 -0.150 0.000 1.181 373 A CA 1.812 53.752 52.037 -0.162 0.000 0.623 373 A CB -0.616 18.321 19.000 -0.104 0.000 0.818 373 A HN 0.543 nan 8.150 nan 0.000 0.443 374 N N 0.076 118.711 118.700 -0.108 0.000 2.120 374 N HA -0.108 4.686 4.740 0.090 0.000 0.188 374 N C 1.697 177.139 175.510 -0.113 0.000 1.024 374 N CA 1.537 54.528 53.050 -0.098 0.000 0.852 374 N CB -0.515 37.927 38.487 -0.076 0.000 1.003 374 N HN 0.257 nan 8.380 nan 0.000 0.424 375 V N 1.155 121.000 119.914 -0.115 0.000 2.358 375 V HA -0.179 3.995 4.120 0.090 0.000 0.246 375 V C 2.333 178.333 176.094 -0.157 0.000 1.047 375 V CA 1.269 63.499 62.300 -0.117 0.000 1.035 375 V CB -0.366 31.401 31.823 -0.094 0.000 0.658 375 V HN 0.206 nan 8.190 nan 0.000 0.452 376 M N 0.687 120.161 119.600 -0.210 0.000 2.132 376 M HA -0.041 4.493 4.480 0.090 0.000 0.263 376 M C 2.077 178.208 176.300 -0.283 0.000 1.065 376 M CA 2.101 57.223 55.300 -0.296 0.000 1.122 376 M CB -0.783 31.527 32.600 -0.483 0.000 1.365 376 M HN 0.256 nan 8.290 nan 0.000 0.411 377 A N -0.175 122.507 122.820 -0.231 0.000 1.883 377 A HA -0.041 4.333 4.320 0.090 0.000 0.217 377 A C 2.393 179.887 177.584 -0.150 0.000 1.186 377 A CA 2.320 54.251 52.037 -0.176 0.000 0.624 377 A CB -1.552 17.375 19.000 -0.122 0.000 0.822 377 A HN 0.637 nan 8.150 nan 0.000 0.444 378 A N -1.018 121.721 122.820 -0.135 0.000 1.940 378 A HA -0.142 4.232 4.320 0.090 0.000 0.219 378 A C 2.495 179.997 177.584 -0.138 0.000 1.176 378 A CA 2.345 54.312 52.037 -0.116 0.000 0.631 378 A CB -0.922 18.017 19.000 -0.102 0.000 0.814 378 A HN 0.554 nan 8.150 nan 0.000 0.446 379 S N -0.703 114.891 115.700 -0.177 0.000 2.357 379 S HA -0.030 4.494 4.470 0.090 0.000 0.221 379 S C 1.909 176.362 174.600 -0.245 0.000 1.031 379 S CA 1.213 59.283 58.200 -0.217 0.000 0.982 379 S CB -0.448 62.595 63.200 -0.261 0.000 0.853 379 S HN 0.490 nan 8.310 nan 0.000 0.458 380 L N 0.773 121.839 121.223 -0.262 0.000 2.083 380 L HA -0.033 4.361 4.340 0.090 0.000 0.209 380 L C 2.819 179.604 176.870 -0.143 0.000 1.083 380 L CA 1.197 55.883 54.840 -0.255 0.000 0.752 380 L CB -0.424 41.427 42.059 -0.347 0.000 0.899 380 L HN 0.238 nan 8.230 nan 0.000 0.433 381 R N -0.121 120.311 120.500 -0.114 0.000 2.115 381 R HA -0.096 4.298 4.340 0.090 0.000 0.226 381 R C 2.266 178.523 176.300 -0.070 0.000 1.100 381 R CA 0.762 56.823 56.100 -0.065 0.000 0.980 381 R CB -0.088 30.180 30.300 -0.053 0.000 0.875 381 R HN 0.280 nan 8.270 nan 0.000 0.445 382 K N 0.246 120.587 120.400 -0.098 0.000 2.147 382 K HA -0.059 4.315 4.320 0.090 0.000 0.205 382 K C 1.568 178.110 176.600 -0.096 0.000 1.049 382 K CA 1.220 57.449 56.287 -0.095 0.000 0.936 382 K CB 0.064 32.494 32.500 -0.116 0.000 0.722 382 K HN 0.109 nan 8.250 nan 0.000 0.446 383 A N 0.271 123.021 122.820 -0.117 0.000 2.302 383 A HA 0.232 4.605 4.320 0.090 0.000 0.219 383 A C 1.108 178.665 177.584 -0.045 0.000 1.243 383 A CA 0.716 52.691 52.037 -0.102 0.000 0.856 383 A CB -0.260 18.645 19.000 -0.157 0.000 0.893 383 A HN 0.392 nan 8.150 nan 0.000 0.491 384 G N -0.516 108.265 108.800 -0.031 0.000 2.136 384 G HA2 -0.218 3.796 3.960 0.090 0.000 0.242 384 G HA3 -0.218 3.796 3.960 0.090 0.000 0.242 384 G C 0.023 174.941 174.900 0.030 0.000 0.989 384 G CA 0.361 45.460 45.100 -0.003 0.000 0.682 384 G HN 0.386 nan 8.290 nan 0.000 0.522 385 K N 0.987 121.415 120.400 0.047 0.000 2.110 385 K HA 0.602 4.976 4.320 0.090 0.000 0.263 385 K C 0.755 177.414 176.600 0.099 0.000 0.975 385 K CA -0.004 56.355 56.287 0.120 0.000 0.895 385 K CB 1.489 34.133 32.500 0.241 0.000 1.060 385 K HN 0.535 nan 8.250 nan 0.000 0.448 386 S N 0.088 115.857 115.700 0.115 0.000 2.545 386 S HA 0.504 5.028 4.470 0.090 0.000 0.275 386 S C 0.114 174.798 174.600 0.139 0.000 1.299 386 S CA -0.815 57.440 58.200 0.092 0.000 1.048 386 S CB 0.718 63.957 63.200 0.066 0.000 0.938 386 S HN 0.230 nan 8.310 nan 0.000 0.496 387 V N 2.711 122.681 119.914 0.093 0.000 2.760 387 V HA 0.546 4.720 4.120 0.090 0.000 0.309 387 V C -0.645 175.484 176.094 0.059 0.000 1.077 387 V CA -0.793 61.569 62.300 0.104 0.000 0.910 387 V CB 1.991 33.845 31.823 0.053 0.000 1.008 387 V HN 0.829 nan 8.190 nan 0.000 0.424 388 V N 4.287 124.243 119.914 0.068 0.000 2.540 388 V HA 0.526 4.700 4.120 0.090 0.000 0.302 388 V C -0.437 175.675 176.094 0.030 0.000 1.035 388 V CA -0.608 61.717 62.300 0.042 0.000 0.873 388 V CB 2.238 34.091 31.823 0.051 0.000 0.992 388 V HN 0.640 nan 8.190 nan 0.000 0.428 389 V N 6.080 125.998 119.914 0.007 0.000 2.370 389 V HA 0.392 4.566 4.120 0.090 0.000 0.283 389 V C -0.267 175.834 176.094 0.012 0.000 1.023 389 V CA -0.654 61.644 62.300 -0.004 0.000 0.857 389 V CB 1.442 33.248 31.823 -0.028 0.000 0.985 389 V HN 0.530 nan 8.190 nan 0.000 0.443 390 L N 5.215 126.452 121.223 0.023 0.000 2.319 390 L HA 0.496 4.890 4.340 0.090 0.000 0.280 390 L C 0.023 176.920 176.870 0.044 0.000 1.099 390 L CA 0.582 55.448 54.840 0.043 0.000 0.828 390 L CB 0.618 42.712 42.059 0.058 0.000 1.150 390 L HN 0.875 nan 8.230 nan 0.000 0.442 391 N N 1.114 119.842 118.700 0.045 0.000 2.710 391 N HA 0.380 5.174 4.740 0.090 0.000 0.257 391 N C -1.266 174.272 175.510 0.047 0.000 1.327 391 N CA -0.818 52.257 53.050 0.041 0.000 0.861 391 N CB 1.618 40.117 38.487 0.019 0.000 1.532 391 N HN 0.324 nan 8.380 nan 0.000 0.499 392 R N 2.495 123.022 120.500 0.044 0.000 2.404 392 R HA 0.245 4.639 4.340 0.090 0.000 0.315 392 R C -0.087 176.237 176.300 0.040 0.000 1.032 392 R CA 0.345 56.472 56.100 0.044 0.000 0.992 392 R CB 0.472 30.796 30.300 0.039 0.000 0.959 392 R HN 0.664 nan 8.270 nan 0.000 0.428 393 K N 0.379 120.811 120.400 0.053 0.000 2.097 393 K HA 0.197 4.571 4.320 0.090 0.000 0.314 393 K C 0.698 177.348 176.600 0.084 0.000 1.032 393 K CA -0.484 55.838 56.287 0.058 0.000 0.660 393 K CB 0.725 33.256 32.500 0.052 0.000 3.500 393 K HN 0.289 nan 8.250 nan 0.000 1.231 394 T N -0.160 114.480 114.554 0.143 0.000 3.105 394 T HA 0.379 4.783 4.350 0.090 0.000 0.257 394 T C 0.009 174.855 174.700 0.243 0.000 0.949 394 T CA -0.220 61.989 62.100 0.183 0.000 0.959 394 T CB 0.172 69.174 68.868 0.223 0.000 1.205 394 T HN 0.068 nan 8.240 nan 0.000 0.496 395 F N 2.023 121.973 119.950 -0.000 0.000 2.234 395 F HA 0.490 5.071 4.527 0.089 0.000 0.292 395 F C 0.829 176.629 175.800 -0.000 0.000 1.187 395 F CA -0.799 57.201 58.000 -0.001 0.000 1.128 395 F CB 0.721 39.721 39.000 -0.001 0.000 1.507 395 F HN 0.056 nan 8.300 nan 0.000 0.512 406 K N 2.505 122.918 120.400 0.020 0.000 2.562 406 K HA 0.273 4.647 4.320 0.090 0.000 0.206 406 K C -2.308 174.302 176.600 0.017 0.000 1.033 406 K CA -1.479 54.817 56.287 0.016 0.000 1.029 406 K CB 0.984 33.490 32.500 0.010 0.000 1.393 406 K HN 0.316 nan 8.250 nan 0.000 0.539 407 P HA 0.095 nan 4.420 nan 0.000 0.272 407 P C -0.219 177.091 177.300 0.015 0.000 1.240 407 P CA -0.283 62.840 63.100 0.039 0.000 0.791 407 P CB 0.966 32.703 31.700 0.062 0.000 0.978 408 D N -0.300 120.121 120.400 0.034 0.000 2.117 408 D HA -0.035 4.659 4.640 0.090 0.000 0.198 408 D C 0.200 176.355 176.300 -0.242 0.000 0.982 408 D CA 1.579 55.543 54.000 -0.060 0.000 0.828 408 D CB -0.138 40.711 40.800 0.080 0.000 0.967 408 D HN 0.321 nan 8.370 nan 0.000 0.464 409 F N -0.217 119.767 119.950 0.057 0.000 2.547 409 F HA 0.433 5.013 4.527 0.089 0.000 0.316 409 F C -0.116 175.713 175.800 0.048 0.000 1.121 409 F CA -0.831 57.217 58.000 0.079 0.000 0.911 409 F CB 1.979 41.050 39.000 0.118 0.000 1.179 409 F HN -0.358 nan 8.300 nan 0.000 0.443 410 I N 5.186 125.872 120.570 0.193 0.000 2.355 410 I HA 0.350 4.574 4.170 0.090 0.000 0.288 410 I C -0.855 175.317 176.117 0.091 0.000 0.999 410 I CA -0.472 60.892 61.300 0.107 0.000 1.163 410 I CB 1.063 39.089 38.000 0.043 0.000 1.316 410 I HN 0.339 nan 8.210 nan 0.000 0.454 411 L N 6.292 127.549 121.223 0.056 0.000 2.325 411 L HA 0.893 5.287 4.340 0.090 0.000 0.279 411 L C 0.108 176.952 176.870 -0.044 0.000 1.054 411 L CA -0.433 54.399 54.840 -0.013 0.000 0.804 411 L CB 1.526 43.538 42.059 -0.078 0.000 1.200 411 L HN 0.696 nan 8.230 nan 0.000 0.436 412 A N 0.672 123.451 122.820 -0.068 0.000 2.609 412 A HA 0.600 4.973 4.320 0.090 0.000 0.291 412 A C 0.168 177.834 177.584 0.138 0.000 1.096 412 A CA -0.115 51.935 52.037 0.022 0.000 0.684 412 A CB 1.580 20.593 19.000 0.021 0.000 1.282 412 A HN 0.751 nan 8.150 nan 0.000 0.412 413 T N -2.310 112.357 114.554 0.188 0.000 3.060 413 T HA 0.428 4.832 4.350 0.090 0.000 0.249 413 T C 0.076 174.958 174.700 0.304 0.000 1.079 413 T CA 1.068 63.308 62.100 0.233 0.000 1.013 413 T CB -0.571 68.389 68.868 0.152 0.000 0.975 413 T HN 1.073 nan 8.240 nan 0.000 0.518 414 D N 0.415 121.036 120.400 0.369 0.000 2.738 414 D HA 0.154 4.848 4.640 0.090 0.000 0.308 414 D C 0.386 176.923 176.300 0.396 0.000 1.311 414 D CA -0.820 53.360 54.000 0.299 0.000 0.799 414 D CB 0.085 40.984 40.800 0.165 0.000 1.332 414 D HN 0.171 nan 8.370 nan 0.000 0.441 415 I N -2.524 118.195 120.570 0.248 0.000 3.684 415 I HA 0.448 4.671 4.170 0.090 0.000 0.304 415 I C 1.731 178.056 176.117 0.346 0.000 1.278 415 I CA 0.140 61.621 61.300 0.302 0.000 1.272 415 I CB -0.107 37.962 38.000 0.116 0.000 1.029 415 I HN 0.408 nan 8.210 nan 0.000 0.458 416 A N 1.689 124.726 122.820 0.363 0.000 1.978 416 A HA -0.155 4.219 4.320 0.090 0.000 0.220 416 A C 1.900 179.617 177.584 0.222 0.000 1.170 416 A CA 1.722 53.990 52.037 0.384 0.000 0.636 416 A CB -0.407 18.764 19.000 0.286 0.000 0.810 416 A HN 0.521 nan 8.150 nan 0.000 0.448 417 E N -0.855 119.457 120.200 0.188 0.000 2.463 417 E HA 0.243 4.647 4.350 0.090 0.000 0.193 417 E C -0.181 176.495 176.600 0.126 0.000 1.041 417 E CA -0.011 56.465 56.400 0.127 0.000 0.879 417 E CB 0.203 29.965 29.700 0.104 0.000 0.997 417 E HN 0.592 nan 8.360 nan 0.000 0.478 418 M N 0.722 120.424 119.600 0.171 0.000 2.063 418 M HA 0.374 4.908 4.480 0.090 0.000 0.348 418 M C 0.584 176.969 176.300 0.142 0.000 1.180 418 M CA -0.463 54.932 55.300 0.159 0.000 1.059 418 M CB 1.312 34.038 32.600 0.210 0.000 1.544 418 M HN 0.058 nan 8.290 nan 0.000 0.447 419 G N 1.229 110.086 108.800 0.097 0.000 2.583 419 G HA2 0.578 4.591 3.960 0.090 0.000 0.280 419 G HA3 0.578 4.591 3.960 0.090 0.000 0.280 419 G C 0.694 175.637 174.900 0.072 0.000 1.376 419 G CA -0.242 44.903 45.100 0.074 0.000 1.043 419 G HN 0.761 nan 8.290 nan 0.000 0.538 420 A N -0.624 122.226 122.820 0.051 0.000 2.067 420 A HA -0.056 4.317 4.320 0.090 0.000 0.219 420 A C 1.895 179.503 177.584 0.040 0.000 1.158 420 A CA 1.775 53.841 52.037 0.048 0.000 0.661 420 A CB -0.749 18.270 19.000 0.031 0.000 0.801 420 A HN 0.778 nan 8.150 nan 0.000 0.452 421 N N -1.069 117.650 118.700 0.031 0.000 2.412 421 N HA 0.155 4.949 4.740 0.090 0.000 0.184 421 N C 0.355 175.885 175.510 0.034 0.000 1.101 421 N CA -0.290 52.775 53.050 0.025 0.000 0.881 421 N CB -0.322 38.172 38.487 0.011 0.000 0.969 421 N HN 0.289 nan 8.380 nan 0.000 0.459 422 L N 1.568 122.820 121.223 0.049 0.000 2.667 422 L HA -0.066 4.327 4.340 0.090 0.000 0.278 422 L C -0.145 176.753 176.870 0.048 0.000 1.217 422 L CA -0.024 54.850 54.840 0.055 0.000 0.935 422 L CB 0.184 42.291 42.059 0.079 0.000 1.193 422 L HN 0.427 nan 8.230 nan 0.000 0.493 423 C N 6.737 126.059 119.300 0.037 0.000 2.185 423 C HA 0.688 5.202 4.460 0.090 0.000 0.357 423 C C -0.282 174.722 174.990 0.024 0.000 1.053 423 C CA -0.489 58.546 59.018 0.029 0.000 1.552 423 C CB -1.210 26.542 27.740 0.020 0.000 1.679 423 C HN 0.638 nan 8.230 nan 0.000 0.453 424 V N 5.141 125.076 119.914 0.035 0.000 2.841 424 V HA 0.475 4.649 4.120 0.090 0.000 0.310 424 V C 0.113 176.234 176.094 0.045 0.000 1.090 424 V CA -0.230 62.090 62.300 0.034 0.000 0.930 424 V CB 2.304 34.157 31.823 0.051 0.000 1.014 424 V HN 0.739 nan 8.190 nan 0.000 0.425 425 E N 2.390 122.613 120.200 0.038 0.000 2.572 425 E HA 0.276 4.680 4.350 0.090 0.000 0.220 425 E C 0.385 177.037 176.600 0.086 0.000 0.945 425 E CA -0.126 56.306 56.400 0.055 0.000 1.070 425 E CB 1.337 31.060 29.700 0.038 0.000 1.090 425 E HN 0.478 nan 8.360 nan 0.000 0.506 426 R N 0.793 121.350 120.500 0.094 0.000 2.651 426 R HA 0.485 4.879 4.340 0.090 0.000 0.278 426 R C -1.803 174.606 176.300 0.181 0.000 1.010 426 R CA -0.473 55.724 56.100 0.162 0.000 0.896 426 R CB 1.982 32.376 30.300 0.156 0.000 1.211 426 R HN -0.143 nan 8.270 nan 0.000 0.456 427 V N 5.390 125.472 119.914 0.280 0.000 2.540 427 V HA 0.457 4.631 4.120 0.090 0.000 0.302 427 V C -0.396 175.853 176.094 0.258 0.000 1.035 427 V CA -0.807 61.682 62.300 0.316 0.000 0.873 427 V CB 1.901 34.035 31.823 0.518 0.000 0.992 427 V HN 0.610 nan 8.190 nan 0.000 0.428 428 L N 3.723 125.012 121.223 0.110 0.000 2.317 428 L HA 0.652 5.046 4.340 0.090 0.000 0.281 428 L C -0.915 176.056 176.870 0.168 0.000 1.024 428 L CA -0.379 54.414 54.840 -0.079 0.000 0.810 428 L CB 1.817 43.393 42.059 -0.805 0.000 1.240 428 L HN 0.583 nan 8.230 nan 0.000 0.427 429 D N 1.349 121.845 120.400 0.160 0.000 2.542 429 D HA 0.175 4.869 4.640 0.090 0.000 0.252 429 D C 0.712 177.178 176.300 0.277 0.000 1.222 429 D CA -0.618 53.589 54.000 0.344 0.000 0.895 429 D CB 1.636 42.610 40.800 0.290 0.000 1.207 429 D HN 0.655 nan 8.370 nan 0.000 0.558 430 C N 3.395 122.910 119.300 0.357 0.000 2.419 430 C HA 0.160 4.674 4.460 0.090 0.000 0.283 430 C C 1.411 176.513 174.990 0.187 0.000 1.373 430 C CA -0.033 59.145 59.018 0.266 0.000 1.781 430 C CB -0.931 26.971 27.740 0.271 0.000 1.886 430 C HN 0.858 nan 8.230 nan 0.000 0.520 431 R N 1.173 121.781 120.500 0.180 0.000 3.770 431 R HA -0.149 4.245 4.340 0.090 0.000 0.305 431 R C -0.005 176.336 176.300 0.070 0.000 1.184 431 R CA 1.130 57.297 56.100 0.113 0.000 0.823 431 R CB -2.484 27.897 30.300 0.134 0.000 1.285 431 R HN 0.917 nan 8.270 nan 0.000 0.499 432 T N -3.327 111.269 114.554 0.070 0.000 2.896 432 T HA 0.894 5.298 4.350 0.090 0.000 0.297 432 T C -0.659 174.048 174.700 0.012 0.000 1.108 432 T CA -0.284 61.823 62.100 0.012 0.000 1.004 432 T CB 2.877 71.728 68.868 -0.028 0.000 1.159 432 T HN 0.385 nan 8.240 nan 0.000 0.499 433 A N 0.970 123.761 122.820 -0.048 0.000 2.604 433 A HA 0.707 5.081 4.320 0.090 0.000 0.295 433 A C -1.466 176.066 177.584 -0.087 0.000 1.067 433 A CA -1.012 51.028 52.037 0.003 0.000 0.683 433 A CB 0.904 19.929 19.000 0.042 0.000 1.281 433 A HN 0.724 nan 8.150 nan 0.000 0.407 434 F N 1.570 121.506 119.950 -0.022 0.000 2.389 434 F HA 0.567 5.148 4.527 0.089 0.000 0.337 434 F C 0.882 176.620 175.800 -0.103 0.000 1.112 434 F CA 0.524 58.490 58.000 -0.056 0.000 1.192 434 F CB 1.258 40.230 39.000 -0.046 0.000 1.185 434 F HN 0.307 nan 8.300 nan 0.000 0.552 435 K N 2.732 123.129 120.400 -0.005 0.000 2.502 435 K HA 0.381 4.755 4.320 0.090 0.000 0.257 435 K C -2.972 173.510 176.600 -0.196 0.000 0.938 435 K CA -2.016 54.164 56.287 -0.179 0.000 0.819 435 K CB 2.268 34.477 32.500 -0.485 0.000 1.333 435 K HN 0.144 nan 8.250 nan 0.000 0.434 436 P HA 0.284 nan 4.420 nan 0.000 0.287 436 P C -0.617 176.527 177.300 -0.262 0.000 1.281 436 P CA -0.430 62.553 63.100 -0.195 0.000 0.781 436 P CB 0.973 32.575 31.700 -0.163 0.000 0.903 437 V N 4.838 124.614 119.914 -0.230 0.000 2.789 437 V HA 0.313 4.487 4.120 0.090 0.000 0.311 437 V C 0.255 176.261 176.094 -0.145 0.000 1.073 437 V CA -0.935 61.254 62.300 -0.185 0.000 0.921 437 V CB 2.354 34.099 31.823 -0.130 0.000 1.009 437 V HN 0.382 nan 8.190 nan 0.000 0.426 438 L N 4.882 126.055 121.223 -0.082 0.000 2.290 438 L HA 0.632 5.026 4.340 0.090 0.000 0.284 438 L C -0.080 176.789 176.870 -0.003 0.000 1.078 438 L CA -0.081 54.694 54.840 -0.110 0.000 0.815 438 L CB 1.376 43.402 42.059 -0.055 0.000 1.162 438 L HN 0.643 nan 8.230 nan 0.000 0.435 439 V N -1.195 118.700 119.914 -0.032 0.000 3.155 439 V HA 0.614 4.788 4.120 0.090 0.000 0.313 439 V C -0.752 175.365 176.094 0.038 0.000 1.162 439 V CA -0.973 61.337 62.300 0.017 0.000 1.048 439 V CB 1.858 33.686 31.823 0.008 0.000 1.092 439 V HN 0.738 nan 8.190 nan 0.000 0.447 440 D N 0.308 120.739 120.400 0.051 0.000 2.746 440 D HA -0.156 4.537 4.640 0.090 0.000 0.241 440 D C 0.386 176.740 176.300 0.089 0.000 1.140 440 D CA 1.514 55.557 54.000 0.072 0.000 0.707 440 D CB -1.303 39.552 40.800 0.092 0.000 1.034 440 D HN 1.134 nan 8.370 nan 0.000 0.423 441 E N -1.105 119.140 120.200 0.075 0.000 2.328 441 E HA -0.175 4.229 4.350 0.090 0.000 0.233 441 E C 1.251 177.918 176.600 0.112 0.000 1.219 441 E CA 1.522 57.971 56.400 0.082 0.000 0.717 441 E CB -1.284 28.462 29.700 0.078 0.000 1.210 441 E HN 0.877 nan 8.360 nan 0.000 0.381 442 G N -0.911 107.958 108.800 0.115 0.000 2.143 442 G HA2 -0.425 3.588 3.960 0.090 0.000 0.249 442 G HA3 -0.425 3.588 3.960 0.090 0.000 0.249 442 G C 0.798 175.866 174.900 0.280 0.000 0.981 442 G CA 0.499 45.696 45.100 0.161 0.000 0.665 442 G HN 0.415 nan 8.290 nan 0.000 0.528 443 R N -0.096 120.555 120.500 0.251 0.000 2.246 443 R HA 0.225 4.619 4.340 0.090 0.000 0.199 443 R C 1.103 177.671 176.300 0.446 0.000 0.984 443 R CA 1.257 57.580 56.100 0.372 0.000 1.015 443 R CB 0.266 30.735 30.300 0.281 0.000 0.930 443 R HN 0.472 nan 8.270 nan 0.000 0.475 444 K N -0.033 120.459 120.400 0.153 0.000 2.527 444 K HA 0.278 4.652 4.320 0.090 0.000 0.260 444 K C -1.549 174.793 176.600 -0.430 0.000 0.937 444 K CA -0.642 55.605 56.287 -0.068 0.000 0.826 444 K CB 2.294 34.806 32.500 0.021 0.000 1.359 444 K HN -0.225 nan 8.250 nan 0.000 0.434 445 V N 2.475 122.018 119.914 -0.619 0.000 2.370 445 V HA 0.656 4.829 4.120 0.090 0.000 0.283 445 V C -0.367 175.560 176.094 -0.279 0.000 1.023 445 V CA -0.592 61.371 62.300 -0.561 0.000 0.857 445 V CB 0.880 32.262 31.823 -0.735 0.000 0.985 445 V HN 0.872 nan 8.190 nan 0.000 0.443 446 A N 5.985 128.688 122.820 -0.195 0.000 2.340 446 A HA 0.873 5.246 4.320 0.090 0.000 0.331 446 A C -0.632 176.894 177.584 -0.096 0.000 1.140 446 A CA -0.677 51.293 52.037 -0.111 0.000 0.801 446 A CB 0.959 19.922 19.000 -0.062 0.000 1.234 446 A HN 0.760 nan 8.150 nan 0.000 0.469 447 I N 2.353 122.889 120.570 -0.057 0.000 2.315 447 I HA 0.303 4.527 4.170 0.090 0.000 0.291 447 I C -0.149 176.002 176.117 0.057 0.000 1.006 447 I CA -0.347 60.943 61.300 -0.017 0.000 1.265 447 I CB 1.162 39.149 38.000 -0.020 0.000 1.387 447 I HN 0.498 nan 8.210 nan 0.000 0.475 448 K N 4.599 125.037 120.400 0.064 0.000 2.375 448 K HA 0.872 5.245 4.320 0.090 0.000 0.249 448 K C -0.250 176.371 176.600 0.034 0.000 0.942 448 K CA -0.707 55.618 56.287 0.064 0.000 0.806 448 K CB 2.748 35.248 32.500 0.000 0.000 1.227 448 K HN 0.874 nan 8.250 nan 0.000 0.430 449 G N 1.441 110.184 108.800 -0.095 0.000 2.356 449 G HA2 0.116 4.130 3.960 0.090 0.000 0.288 449 G HA3 0.116 4.130 3.960 0.090 0.000 0.288 449 G C -3.179 171.306 174.900 -0.691 0.000 1.302 449 G CA -0.979 43.806 45.100 -0.526 0.000 0.887 449 G HN 0.304 nan 8.290 nan 0.000 0.521 450 P HA 0.538 nan 4.420 nan 0.000 0.271 450 P C -0.268 176.816 177.300 -0.360 0.000 1.216 450 P CA -0.187 62.426 63.100 -0.812 0.000 0.771 450 P CB 0.667 32.078 31.700 -0.481 0.000 0.864 451 L N 2.813 123.877 121.223 -0.264 0.000 2.334 451 L HA 0.507 4.901 4.340 0.090 0.000 0.272 451 L C 0.976 177.824 176.870 -0.036 0.000 1.020 451 L CA -1.171 53.613 54.840 -0.094 0.000 0.812 451 L CB 1.141 43.178 42.059 -0.037 0.000 1.264 451 L HN 0.267 nan 8.230 nan 0.000 0.439 452 R N 1.571 122.077 120.500 0.011 0.000 2.679 452 R HA 0.302 4.695 4.340 0.090 0.000 0.268 452 R C -0.163 176.157 176.300 0.033 0.000 1.044 452 R CA -0.176 55.938 56.100 0.023 0.000 1.105 452 R CB 0.408 30.727 30.300 0.032 0.000 0.989 452 R HN 0.520 nan 8.270 nan 0.000 0.447 453 I N -1.630 118.948 120.570 0.013 0.000 2.918 453 I HA 0.369 4.593 4.170 0.090 0.000 0.316 453 I C 0.449 176.552 176.117 -0.023 0.000 1.001 453 I CA -0.939 60.359 61.300 -0.002 0.000 1.142 453 I CB 1.612 39.593 38.000 -0.032 0.000 1.356 453 I HN 0.561 nan 8.210 nan 0.000 0.524 454 S N 2.320 117.998 115.700 -0.036 0.000 2.614 454 S HA 0.455 4.979 4.470 0.090 0.000 0.265 454 S C 1.139 175.674 174.600 -0.108 0.000 1.303 454 S CA -0.198 57.971 58.200 -0.052 0.000 1.000 454 S CB 1.446 64.632 63.200 -0.023 0.000 0.935 454 S HN 0.956 nan 8.310 nan 0.000 0.551 455 A N 1.773 124.518 122.820 -0.124 0.000 1.908 455 A HA -0.041 4.332 4.320 0.090 0.000 0.218 455 A C 2.351 179.792 177.584 -0.237 0.000 1.181 455 A CA 2.010 53.928 52.037 -0.198 0.000 0.627 455 A CB -1.538 17.354 19.000 -0.180 0.000 0.818 455 A HN 0.829 nan 8.150 nan 0.000 0.445 456 S N -0.161 115.430 115.700 -0.182 0.000 2.428 456 S HA -0.068 4.456 4.470 0.090 0.000 0.230 456 S C 2.229 176.683 174.600 -0.243 0.000 1.014 456 S CA 1.190 59.268 58.200 -0.204 0.000 0.957 456 S CB -0.197 62.920 63.200 -0.138 0.000 0.784 456 S HN 0.637 nan 8.310 nan 0.000 0.499 457 S N 1.729 117.306 115.700 -0.205 0.000 2.368 457 S HA 0.012 4.535 4.470 0.090 0.000 0.224 457 S C 2.259 176.688 174.600 -0.285 0.000 1.029 457 S CA 0.912 58.972 58.200 -0.234 0.000 0.988 457 S CB -0.391 62.708 63.200 -0.169 0.000 0.838 457 S HN 0.607 nan 8.310 nan 0.000 0.462 458 A N 1.546 124.207 122.820 -0.265 0.000 1.930 458 A HA 0.158 4.532 4.320 0.090 0.000 0.217 458 A C 2.327 179.662 177.584 -0.415 0.000 1.175 458 A CA 1.581 53.450 52.037 -0.281 0.000 0.627 458 A CB -0.977 17.866 19.000 -0.262 0.000 0.815 458 A HN 0.501 nan 8.150 nan 0.000 0.443 459 A N -1.209 121.350 122.820 -0.435 0.000 1.933 459 A HA -0.163 4.211 4.320 0.090 0.000 0.218 459 A C 2.109 179.458 177.584 -0.390 0.000 1.175 459 A CA 1.551 53.313 52.037 -0.457 0.000 0.628 459 A CB -0.383 18.388 19.000 -0.382 0.000 0.814 459 A HN 0.494 nan 8.150 nan 0.000 0.444 460 Q N -0.453 119.124 119.800 -0.373 0.000 2.172 460 Q HA -0.061 4.333 4.340 0.090 0.000 0.200 460 Q C 2.207 178.043 176.000 -0.274 0.000 0.964 460 Q CA 1.033 56.627 55.803 -0.350 0.000 0.855 460 Q CB -0.204 28.265 28.738 -0.448 0.000 0.918 460 Q HN 0.707 nan 8.270 nan 0.000 0.444 461 R N 0.302 120.590 120.500 -0.354 0.000 2.062 461 R HA -0.066 4.328 4.340 0.090 0.000 0.231 461 R C 2.393 178.657 176.300 -0.061 0.000 1.136 461 R CA 1.250 57.134 56.100 -0.359 0.000 0.948 461 R CB -0.299 29.605 30.300 -0.659 0.000 0.845 461 R HN 0.109 nan 8.270 nan 0.000 0.430 462 R N 0.590 120.903 120.500 -0.311 0.000 2.105 462 R HA -0.114 4.280 4.340 0.090 0.000 0.239 462 R C 2.005 178.191 176.300 -0.190 0.000 1.135 462 R CA 1.803 57.600 56.100 -0.506 0.000 0.967 462 R CB -0.483 29.087 30.300 -1.217 0.000 0.861 462 R HN 0.328 nan 8.270 nan 0.000 0.442 463 G N 0.209 108.899 108.800 -0.183 0.000 2.679 463 G HA2 -0.151 3.863 3.960 0.090 0.000 0.212 463 G HA3 -0.151 3.863 3.960 0.090 0.000 0.212 463 G C 1.065 175.963 174.900 -0.003 0.000 1.137 463 G CA -0.208 44.831 45.100 -0.102 0.000 0.787 463 G HN 0.179 nan 8.290 nan 0.000 0.534 464 R N 0.054 120.590 120.500 0.060 0.000 2.152 464 R HA -0.023 4.371 4.340 0.090 0.000 0.232 464 R C 1.172 177.535 176.300 0.104 0.000 1.117 464 R CA 0.566 56.741 56.100 0.126 0.000 0.981 464 R CB -0.704 29.734 30.300 0.230 0.000 0.870 464 R HN 0.611 nan 8.270 nan 0.000 0.451 465 I N -4.958 115.667 120.570 0.092 0.000 3.217 465 I HA 0.639 4.863 4.170 0.090 0.000 0.308 465 I C 1.150 177.293 176.117 0.042 0.000 1.091 465 I CA -0.843 60.504 61.300 0.078 0.000 1.013 465 I CB 0.721 38.786 38.000 0.108 0.000 1.250 465 I HN 0.156 nan 8.210 nan 0.000 0.496 466 G N 0.942 109.765 108.800 0.039 0.000 2.153 466 G HA2 -0.288 3.726 3.960 0.090 0.000 0.252 466 G HA3 -0.288 3.726 3.960 0.090 0.000 0.252 466 G C 0.981 175.894 174.900 0.020 0.000 0.994 466 G CA 0.656 45.767 45.100 0.019 0.000 0.698 466 G HN 0.753 nan 8.290 nan 0.000 0.521 467 R N -0.504 120.018 120.500 0.037 0.000 2.246 467 R HA 0.057 4.451 4.340 0.090 0.000 0.199 467 R C 0.772 177.103 176.300 0.053 0.000 0.984 467 R CA 0.413 56.543 56.100 0.050 0.000 1.015 467 R CB 0.103 30.437 30.300 0.057 0.000 0.930 467 R HN 0.309 nan 8.270 nan 0.000 0.475 468 N N 1.468 120.194 118.700 0.043 0.000 2.457 468 N HA 0.089 4.882 4.740 0.090 0.000 0.250 468 N C -1.952 173.581 175.510 0.038 0.000 0.982 468 N CA -2.367 50.706 53.050 0.040 0.000 0.941 468 N CB 1.585 40.092 38.487 0.033 0.000 1.120 468 N HN -0.150 nan 8.380 nan 0.000 0.505 469 P HA -0.026 nan 4.420 nan 0.000 0.226 469 P C 0.179 177.496 177.300 0.029 0.000 1.153 469 P CA 0.824 63.949 63.100 0.041 0.000 0.777 469 P CB 0.489 32.219 31.700 0.049 0.000 0.794 470 N N -0.264 118.452 118.700 0.026 0.000 2.412 470 N HA -0.023 4.771 4.740 0.090 0.000 0.184 470 N C 0.809 176.331 175.510 0.019 0.000 1.101 470 N CA 0.322 53.384 53.050 0.021 0.000 0.881 470 N CB 0.354 38.852 38.487 0.019 0.000 0.969 470 N HN 0.218 nan 8.380 nan 0.000 0.459 471 R N 1.596 122.109 120.500 0.021 0.000 2.412 471 R HA 0.160 4.553 4.340 0.090 0.000 0.304 471 R C -1.518 174.794 176.300 0.019 0.000 1.066 471 R CA -0.422 55.690 56.100 0.020 0.000 0.923 471 R CB 0.710 31.024 30.300 0.023 0.000 1.156 471 R HN -0.123 nan 8.270 nan 0.000 0.513 472 D N 1.754 122.163 120.400 0.015 0.000 2.283 472 D HA 0.313 5.007 4.640 0.090 0.000 0.248 472 D C 1.027 177.335 176.300 0.013 0.000 1.072 472 D CA 0.861 54.868 54.000 0.011 0.000 0.929 472 D CB 1.658 42.462 40.800 0.006 0.000 1.182 472 D HN 0.814 nan 8.370 nan 0.000 0.433 473 G N 1.323 110.129 108.800 0.010 0.000 2.144 473 G HA2 -0.205 3.809 3.960 0.090 0.000 0.218 473 G HA3 -0.205 3.809 3.960 0.090 0.000 0.218 473 G C -0.143 174.772 174.900 0.025 0.000 0.988 473 G CA -0.410 44.696 45.100 0.011 0.000 0.659 473 G HN 0.465 nan 8.290 nan 0.000 0.522 474 D N 0.966 121.386 120.400 0.033 0.000 2.449 474 D HA 0.471 5.165 4.640 0.090 0.000 0.236 474 D C 0.501 176.833 176.300 0.053 0.000 1.149 474 D CA 0.896 54.929 54.000 0.054 0.000 0.878 474 D CB 1.095 41.931 40.800 0.059 0.000 1.198 474 D HN 0.167 nan 8.370 nan 0.000 0.446 475 S N 0.906 116.656 115.700 0.084 0.000 2.482 475 S HA 0.363 4.886 4.470 0.090 0.000 0.303 475 S C -0.969 173.692 174.600 0.101 0.000 1.091 475 S CA -0.694 57.515 58.200 0.016 0.000 1.057 475 S CB 1.174 64.390 63.200 0.027 0.000 1.031 475 S HN 0.392 nan 8.310 nan 0.000 0.485 476 Y N 2.965 123.186 120.300 -0.131 0.000 2.326 476 Y HA 0.575 5.179 4.550 0.090 0.000 0.331 476 Y C -1.883 173.981 175.900 -0.060 0.000 0.962 476 Y CA -1.040 57.078 58.100 0.029 0.000 1.167 476 Y CB 0.517 39.037 38.460 0.100 0.000 1.148 476 Y HN 0.628 nan 8.280 nan 0.000 0.463 477 Y N 7.043 127.167 120.300 -0.294 0.000 2.352 477 Y HA 0.501 5.105 4.550 0.089 0.000 0.339 477 Y C -0.853 174.820 175.900 -0.377 0.000 0.992 477 Y CA -0.765 57.162 58.100 -0.288 0.000 1.100 477 Y CB 1.191 39.555 38.460 -0.159 0.000 1.192 477 Y HN 0.599 nan 8.280 nan 0.000 0.458 478 Y N -1.319 118.835 120.300 -0.243 0.000 2.597 478 Y HA 0.667 5.271 4.550 0.090 0.000 0.340 478 Y C -0.228 175.656 175.900 -0.026 0.000 1.097 478 Y CA -0.962 57.031 58.100 -0.177 0.000 1.037 478 Y CB 1.621 39.949 38.460 -0.220 0.000 1.305 478 Y HN 0.438 nan 8.280 nan 0.000 0.463 479 S N -0.382 115.346 115.700 0.046 0.000 2.979 479 S HA 0.215 4.738 4.470 0.090 0.000 0.243 479 S C -0.136 174.546 174.600 0.137 0.000 1.036 479 S CA 0.035 58.226 58.200 -0.014 0.000 0.846 479 S CB -0.132 63.074 63.200 0.010 0.000 0.806 479 S HN 0.693 nan 8.310 nan 0.000 0.568 480 E N 3.097 123.403 120.200 0.177 0.000 2.383 480 E HA 0.293 4.697 4.350 0.090 0.000 0.264 480 E C -2.435 174.280 176.600 0.191 0.000 1.050 480 E CA -2.108 54.379 56.400 0.145 0.000 0.896 480 E CB 0.365 30.125 29.700 0.100 0.000 0.982 480 E HN 0.392 nan 8.360 nan 0.000 0.424 481 P HA 0.021 nan 4.420 nan 0.000 0.274 481 P C -0.075 177.260 177.300 0.059 0.000 1.237 481 P CA -0.200 62.968 63.100 0.114 0.000 0.793 481 P CB 0.436 32.188 31.700 0.087 0.000 0.977 482 T N -1.985 112.578 114.554 0.015 0.000 2.824 482 T HA 0.497 4.901 4.350 0.090 0.000 0.277 482 T C -0.009 174.688 174.700 -0.005 0.000 0.975 482 T CA -0.647 61.443 62.100 -0.016 0.000 0.966 482 T CB 0.623 69.446 68.868 -0.074 0.000 1.054 482 T HN 0.418 nan 8.240 nan 0.000 0.533 483 S N -0.631 115.064 115.700 -0.008 0.000 2.546 483 S HA 0.359 4.883 4.470 0.090 0.000 0.272 483 S C -0.065 174.527 174.600 -0.013 0.000 1.140 483 S CA -0.705 57.495 58.200 -0.001 0.000 0.920 483 S CB 1.571 64.785 63.200 0.024 0.000 1.083 483 S HN 0.692 nan 8.310 nan 0.000 0.476 484 E N 2.159 122.347 120.200 -0.020 0.000 2.479 484 E HA 0.095 4.499 4.350 0.090 0.000 0.193 484 E C 0.004 176.583 176.600 -0.035 0.000 1.049 484 E CA 0.018 56.400 56.400 -0.030 0.000 0.870 484 E CB -0.195 29.479 29.700 -0.043 0.000 0.944 484 E HN 0.512 nan 8.360 nan 0.000 0.492 485 N N 2.672 121.365 118.700 -0.012 0.000 3.050 485 N HA -0.029 4.765 4.740 0.090 0.000 0.289 485 N C -0.262 175.267 175.510 0.032 0.000 1.209 485 N CA -0.001 53.059 53.050 0.018 0.000 1.154 485 N CB -0.549 37.962 38.487 0.041 0.000 1.444 485 N HN 0.002 nan 8.380 nan 0.000 0.529 486 N N -0.123 118.520 118.700 -0.095 0.000 2.240 486 N HA 0.149 4.943 4.740 0.090 0.000 0.240 486 N C 0.731 176.155 175.510 -0.144 0.000 1.277 486 N CA -0.298 52.451 53.050 -0.501 0.000 0.873 486 N CB 0.105 38.230 38.487 -0.604 0.000 1.222 486 N HN 0.105 nan 8.380 nan 0.000 0.507 487 A N 0.659 123.511 122.820 0.053 0.000 2.121 487 A HA -0.136 4.238 4.320 0.090 0.000 0.218 487 A C 1.560 179.295 177.584 0.252 0.000 1.154 487 A CA 1.238 53.303 52.037 0.047 0.000 0.679 487 A CB -1.097 17.867 19.000 -0.059 0.000 0.795 487 A HN 0.749 nan 8.150 nan 0.000 0.458 488 H N -2.599 116.561 119.070 0.151 0.000 2.551 488 H HA 0.200 4.809 4.556 0.090 0.000 0.266 488 H C 0.465 175.966 175.328 0.288 0.000 0.977 488 H CA 0.047 56.206 56.048 0.186 0.000 1.163 488 H CB -0.601 29.243 29.762 0.138 0.000 1.381 488 H HN 0.638 nan 8.280 nan 0.000 0.581 489 H N 0.533 119.488 119.070 -0.192 0.000 2.848 489 H HA -0.011 4.599 4.556 0.089 0.000 0.341 489 H C 0.826 176.084 175.328 -0.116 0.000 1.060 489 H CA -0.079 55.847 56.048 -0.202 0.000 1.444 489 H CB 2.336 31.952 29.762 -0.244 0.000 1.446 489 H HN 0.142 nan 8.280 nan 0.000 0.583 490 V N 4.172 124.042 119.914 -0.074 0.000 2.970 490 V HA -0.225 3.949 4.120 0.090 0.000 0.260 490 V C 2.290 178.330 176.094 -0.089 0.000 1.100 490 V CA 1.601 63.846 62.300 -0.093 0.000 1.122 490 V CB -0.946 30.749 31.823 -0.213 0.000 0.721 490 V HN 1.022 nan 8.190 nan 0.000 0.483 491 C N -1.088 118.076 119.300 -0.226 0.000 2.411 491 C HA -0.203 4.311 4.460 0.090 0.000 0.279 491 C C 2.216 177.071 174.990 -0.224 0.000 1.288 491 C CA 0.721 59.555 59.018 -0.307 0.000 1.764 491 C CB -2.017 25.399 27.740 -0.539 0.000 1.974 491 C HN 0.742 nan 8.230 nan 0.000 0.498 492 W N 0.584 121.895 121.300 0.018 0.000 2.409 492 W HA 0.131 4.843 4.660 0.086 0.000 0.299 492 W C 2.570 179.092 176.519 0.005 0.000 1.203 492 W CA 0.197 57.548 57.345 0.010 0.000 1.298 492 W CB -0.807 28.652 29.460 -0.001 0.000 1.127 492 W HN 0.199 nan 8.180 nan 0.000 0.528 493 L N 1.248 122.601 121.223 0.216 0.000 2.046 493 L HA -0.172 4.222 4.340 0.090 0.000 0.208 493 L C 2.055 178.958 176.870 0.055 0.000 1.077 493 L CA 1.997 56.899 54.840 0.104 0.000 0.747 493 L CB -0.931 41.187 42.059 0.099 0.000 0.896 493 L HN 0.035 nan 8.230 nan 0.000 0.432 494 E N -0.418 119.830 120.200 0.080 0.000 2.077 494 E HA -0.233 4.171 4.350 0.090 0.000 0.193 494 E C 2.185 178.837 176.600 0.086 0.000 0.989 494 E CA 1.120 57.574 56.400 0.090 0.000 0.800 494 E CB -0.336 29.420 29.700 0.093 0.000 0.746 494 E HN 0.671 nan 8.360 nan 0.000 0.452 495 A N 1.045 123.911 122.820 0.076 0.000 1.908 495 A HA -0.220 4.154 4.320 0.090 0.000 0.218 495 A C 2.363 180.004 177.584 0.094 0.000 1.181 495 A CA 1.808 53.898 52.037 0.088 0.000 0.627 495 A CB -0.550 18.524 19.000 0.124 0.000 0.818 495 A HN 0.127 nan 8.150 nan 0.000 0.445 496 S N -0.514 115.234 115.700 0.080 0.000 2.370 496 S HA -0.184 4.340 4.470 0.090 0.000 0.226 496 S C 2.012 176.614 174.600 0.002 0.000 1.033 496 S CA 1.866 60.089 58.200 0.038 0.000 1.011 496 S CB -0.415 62.788 63.200 0.005 0.000 0.852 496 S HN 0.583 nan 8.310 nan 0.000 0.457 497 M N 0.693 120.265 119.600 -0.047 0.000 2.117 497 M HA -0.079 4.455 4.480 0.090 0.000 0.262 497 M C 1.936 178.353 176.300 0.195 0.000 1.065 497 M CA 1.344 56.593 55.300 -0.086 0.000 1.114 497 M CB -0.550 31.934 32.600 -0.192 0.000 1.361 497 M HN 0.262 nan 8.290 nan 0.000 0.408 498 L N -0.560 120.812 121.223 0.248 0.000 2.005 498 L HA -0.204 4.190 4.340 0.090 0.000 0.207 498 L C 2.495 179.472 176.870 0.178 0.000 1.072 498 L CA 0.751 55.750 54.840 0.264 0.000 0.744 498 L CB -0.757 41.383 42.059 0.136 0.000 0.895 498 L HN 0.284 nan 8.230 nan 0.000 0.433 499 L N 0.145 121.444 121.223 0.126 0.000 2.046 499 L HA -0.211 4.183 4.340 0.090 0.000 0.208 499 L C 1.946 178.882 176.870 0.110 0.000 1.077 499 L CA 1.852 56.764 54.840 0.119 0.000 0.747 499 L CB -0.803 41.328 42.059 0.120 0.000 0.896 499 L HN 0.197 nan 8.230 nan 0.000 0.432 500 D N -0.321 120.134 120.400 0.093 0.000 2.311 500 D HA -0.137 4.557 4.640 0.090 0.000 0.212 500 D C 1.245 177.607 176.300 0.103 0.000 0.972 500 D CA 0.875 54.921 54.000 0.077 0.000 0.887 500 D CB -0.128 40.707 40.800 0.059 0.000 0.915 500 D HN 0.483 nan 8.370 nan 0.000 0.497 501 N N -0.462 118.327 118.700 0.149 0.000 2.187 501 N HA 0.113 4.906 4.740 0.090 0.000 0.212 501 N C -0.064 175.538 175.510 0.153 0.000 1.152 501 N CA -0.055 53.098 53.050 0.172 0.000 0.872 501 N CB 0.808 39.462 38.487 0.278 0.000 1.025 501 N HN 0.192 nan 8.380 nan 0.000 0.514 502 M N 1.319 120.995 119.600 0.127 0.000 2.120 502 M HA 0.116 4.649 4.480 0.090 0.000 0.354 502 M C 0.247 176.623 176.300 0.126 0.000 1.287 502 M CA -0.312 55.044 55.300 0.093 0.000 1.103 502 M CB 1.121 33.743 32.600 0.036 0.000 1.623 502 M HN -0.128 nan 8.290 nan 0.000 0.471 503 E N 2.961 123.230 120.200 0.115 0.000 2.415 503 E HA 0.186 4.590 4.350 0.090 0.000 0.260 503 E C -1.430 175.289 176.600 0.198 0.000 1.016 503 E CA 0.166 56.643 56.400 0.127 0.000 0.924 503 E CB 0.506 30.264 29.700 0.097 0.000 0.961 503 E HN 0.423 nan 8.360 nan 0.000 0.459 504 V N 5.259 125.280 119.914 0.180 0.000 2.864 504 V HA 0.369 4.543 4.120 0.090 0.000 0.314 504 V C 0.142 176.335 176.094 0.166 0.000 1.073 504 V CA -0.956 61.479 62.300 0.226 0.000 0.956 504 V CB 1.955 33.889 31.823 0.185 0.000 1.023 504 V HN 0.705 nan 8.190 nan 0.000 0.435 505 R N 1.835 122.439 120.500 0.173 0.000 2.502 505 R HA 0.310 4.703 4.340 0.090 0.000 0.292 505 R C 1.276 177.642 176.300 0.110 0.000 0.998 505 R CA 1.467 57.637 56.100 0.117 0.000 1.056 505 R CB -0.088 30.270 30.300 0.097 0.000 0.939 505 R HN 1.190 nan 8.270 nan 0.000 0.411 506 G N 2.302 111.148 108.800 0.076 0.000 2.179 506 G HA2 -0.324 3.690 3.960 0.090 0.000 0.260 506 G HA3 -0.324 3.690 3.960 0.090 0.000 0.260 506 G C 0.789 175.727 174.900 0.063 0.000 0.977 506 G CA 0.303 45.442 45.100 0.065 0.000 0.641 506 G HN 1.346 nan 8.290 nan 0.000 0.533 507 G N -0.268 108.574 108.800 0.070 0.000 2.203 507 G HA2 -0.247 3.767 3.960 0.090 0.000 0.263 507 G HA3 -0.247 3.767 3.960 0.090 0.000 0.263 507 G C 0.640 175.565 174.900 0.042 0.000 1.012 507 G CA 1.103 46.236 45.100 0.055 0.000 0.749 507 G HN 1.252 nan 8.290 nan 0.000 0.512 508 M N -0.228 119.406 119.600 0.056 0.000 2.246 508 M HA 0.183 4.716 4.480 0.090 0.000 0.327 508 M C 1.049 177.320 176.300 -0.049 0.000 1.090 508 M CA 0.290 55.615 55.300 0.042 0.000 1.087 508 M CB 0.131 32.826 32.600 0.157 0.000 1.587 508 M HN -0.072 nan 8.290 nan 0.000 0.444 509 V N 2.271 122.168 119.914 -0.029 0.000 2.732 509 V HA 0.628 4.802 4.120 0.090 0.000 0.297 509 V C 0.346 176.382 176.094 -0.096 0.000 1.060 509 V CA -0.427 61.843 62.300 -0.051 0.000 1.038 509 V CB 1.400 33.219 31.823 -0.007 0.000 1.003 509 V HN 1.009 nan 8.190 nan 0.000 0.481 510 A N 6.783 129.537 122.820 -0.110 0.000 2.455 510 A HA 0.915 5.289 4.320 0.090 0.000 0.300 510 A C -2.874 174.715 177.584 0.008 0.000 1.040 510 A CA -1.457 50.534 52.037 -0.077 0.000 0.697 510 A CB 2.030 20.886 19.000 -0.239 0.000 1.265 510 A HN 0.617 nan 8.150 nan 0.000 0.407 511 P HA 0.512 nan 4.420 nan 0.000 0.280 511 P C -0.247 177.097 177.300 0.075 0.000 1.272 511 P CA -0.514 62.611 63.100 0.040 0.000 0.819 511 P CB 0.617 32.328 31.700 0.019 0.000 1.122 512 L N 0.093 121.366 121.223 0.083 0.000 2.483 512 L HA 0.053 4.447 4.340 0.090 0.000 0.277 512 L C 1.064 178.017 176.870 0.139 0.000 1.248 512 L CA -0.329 54.592 54.840 0.134 0.000 0.825 512 L CB -0.411 41.734 42.059 0.144 0.000 1.096 512 L HN 0.397 nan 8.230 nan 0.000 0.512 513 Y N 1.108 121.444 120.300 0.060 0.000 2.544 513 Y HA 0.262 4.864 4.550 0.086 0.000 0.330 513 Y C 1.179 177.088 175.900 0.015 0.000 1.136 513 Y CA 0.915 59.040 58.100 0.041 0.000 1.417 513 Y CB 0.435 38.926 38.460 0.053 0.000 1.229 513 Y HN 0.791 nan 8.280 nan 0.000 0.532 514 G N 4.141 112.689 108.800 -0.419 0.000 2.684 514 G HA2 -0.452 3.562 3.960 0.090 0.000 0.342 514 G HA3 -0.452 3.562 3.960 0.090 0.000 0.342 514 G C 1.031 175.873 174.900 -0.096 0.000 1.316 514 G CA 0.833 45.762 45.100 -0.286 0.000 0.994 514 G HN 1.179 nan 8.290 nan 0.000 0.541 515 V N 1.376 121.259 119.914 -0.052 0.000 2.568 515 V HA -0.109 4.064 4.120 0.090 0.000 0.253 515 V C 2.655 178.668 176.094 -0.136 0.000 1.072 515 V CA 3.185 65.434 62.300 -0.085 0.000 1.084 515 V CB -0.621 31.157 31.823 -0.075 0.000 0.676 515 V HN 0.702 nan 8.190 nan 0.000 0.469 516 E N 0.119 120.284 120.200 -0.057 0.000 2.209 516 E HA -0.149 4.254 4.350 0.090 0.000 0.196 516 E C 2.119 178.634 176.600 -0.141 0.000 0.993 516 E CA 1.024 57.343 56.400 -0.136 0.000 0.819 516 E CB -0.502 29.289 29.700 0.151 0.000 0.745 516 E HN 0.716 nan 8.360 nan 0.000 0.477 517 G N 0.400 109.159 108.800 -0.069 0.000 2.509 517 G HA2 -0.213 3.801 3.960 0.090 0.000 0.218 517 G HA3 -0.213 3.801 3.960 0.090 0.000 0.218 517 G C 1.536 176.370 174.900 -0.111 0.000 1.124 517 G CA 0.827 45.891 45.100 -0.061 0.000 0.776 517 G HN 0.174 nan 8.290 nan 0.000 0.547 518 T N -0.245 114.208 114.554 -0.169 0.000 3.067 518 T HA 0.084 4.488 4.350 0.090 0.000 0.257 518 T C 2.310 176.849 174.700 -0.267 0.000 1.105 518 T CA 0.548 62.538 62.100 -0.183 0.000 1.104 518 T CB -0.030 68.733 68.868 -0.176 0.000 0.925 518 T HN 0.136 nan 8.240 nan 0.000 0.498 519 K N 0.877 121.017 120.400 -0.434 0.000 2.211 519 K HA 0.106 4.480 4.320 0.090 0.000 0.201 519 K C 1.358 177.734 176.600 -0.372 0.000 1.052 519 K CA 0.311 56.183 56.287 -0.691 0.000 0.973 519 K CB -0.380 31.047 32.500 -1.788 0.000 0.766 519 K HN 0.205 nan 8.250 nan 0.000 0.466 520 T N 3.419 117.878 114.554 -0.158 0.000 2.919 520 T HA 0.104 4.507 4.350 0.090 0.000 0.302 520 T C -1.827 172.874 174.700 0.000 0.000 1.031 520 T CA -1.542 60.577 62.100 0.032 0.000 1.127 520 T CB 1.051 69.966 68.868 0.077 0.000 0.952 520 T HN -0.024 nan 8.240 nan 0.000 0.540 521 P HA 0.130 nan 4.420 nan 0.000 0.245 521 P C 0.088 177.389 177.300 0.002 0.000 1.212 521 P CA 0.152 63.263 63.100 0.019 0.000 0.774 521 P CB -0.214 31.514 31.700 0.047 0.000 0.999 522 V N -4.368 115.541 119.914 -0.008 0.000 3.046 522 V HA 0.651 4.825 4.120 0.090 0.000 0.316 522 V C 0.053 176.136 176.094 -0.017 0.000 1.104 522 V CA -1.059 61.228 62.300 -0.021 0.000 1.006 522 V CB 1.562 33.353 31.823 -0.054 0.000 1.058 522 V HN -0.228 nan 8.190 nan 0.000 0.440 523 S N 2.407 118.098 115.700 -0.014 0.000 2.586 523 S HA 0.556 5.080 4.470 0.090 0.000 0.274 523 S C -2.474 172.123 174.600 -0.006 0.000 1.281 523 S CA -0.718 57.477 58.200 -0.009 0.000 1.035 523 S CB 0.913 64.110 63.200 -0.005 0.000 0.962 523 S HN 0.823 nan 8.310 nan 0.000 0.512 524 P HA 0.144 nan 4.420 nan 0.000 0.262 524 P C 0.873 178.176 177.300 0.006 0.000 1.182 524 P CA 1.043 64.146 63.100 0.004 0.000 0.761 524 P CB 0.152 31.856 31.700 0.006 0.000 0.795 525 G N 2.632 111.438 108.800 0.010 0.000 2.241 525 G HA2 -0.324 3.690 3.960 0.090 0.000 0.244 525 G HA3 -0.324 3.690 3.960 0.090 0.000 0.244 525 G C 1.131 176.046 174.900 0.026 0.000 0.998 525 G CA 0.433 45.544 45.100 0.018 0.000 0.621 525 G HN 0.559 nan 8.290 nan 0.000 0.519 526 E N -0.179 120.029 120.200 0.013 0.000 2.204 526 E HA 0.025 4.429 4.350 0.090 0.000 0.194 526 E C 2.177 178.804 176.600 0.046 0.000 0.989 526 E CA 1.259 57.671 56.400 0.020 0.000 0.824 526 E CB -0.152 29.545 29.700 -0.006 0.000 0.756 526 E HN 0.488 nan 8.360 nan 0.000 0.477 527 M N 0.823 120.431 119.600 0.013 0.000 2.494 527 M HA 0.130 4.664 4.480 0.090 0.000 0.232 527 M C 0.613 177.062 176.300 0.247 0.000 1.137 527 M CA 0.128 55.469 55.300 0.068 0.000 1.012 527 M CB -0.649 31.788 32.600 -0.271 0.000 1.567 527 M HN -0.044 nan 8.290 nan 0.000 0.486 528 R N 1.589 122.170 120.500 0.135 0.000 2.489 528 R HA 0.367 4.760 4.340 0.090 0.000 0.287 528 R C -0.903 175.438 176.300 0.068 0.000 1.053 528 R CA 0.144 56.304 56.100 0.099 0.000 1.036 528 R CB 0.553 30.889 30.300 0.060 0.000 0.966 528 R HN 0.231 nan 8.270 nan 0.000 0.432 529 L N 4.139 125.366 121.223 0.006 0.000 2.331 529 L HA 0.543 4.937 4.340 0.090 0.000 0.268 529 L C 0.564 177.404 176.870 -0.049 0.000 1.015 529 L CA -1.184 53.598 54.840 -0.097 0.000 0.807 529 L CB 1.488 43.407 42.059 -0.232 0.000 1.293 529 L HN 0.726 nan 8.230 nan 0.000 0.451 530 R N -0.859 119.599 120.500 -0.069 0.000 2.580 530 R HA 0.217 4.611 4.340 0.090 0.000 0.267 530 R C -0.177 176.107 176.300 -0.027 0.000 1.125 530 R CA -0.729 55.349 56.100 -0.037 0.000 1.188 530 R CB 0.449 30.723 30.300 -0.043 0.000 1.155 530 R HN 0.433 nan 8.270 nan 0.000 0.586 531 D N 0.650 121.044 120.400 -0.009 0.000 2.104 531 D HA -0.188 4.506 4.640 0.090 0.000 0.194 531 D C 1.351 177.651 176.300 -0.000 0.000 0.994 531 D CA 2.181 56.184 54.000 0.005 0.000 0.830 531 D CB -0.504 40.301 40.800 0.007 0.000 0.959 531 D HN 0.738 nan 8.370 nan 0.000 0.452 532 D N 0.476 120.868 120.400 -0.013 0.000 2.144 532 D HA -0.177 4.517 4.640 0.090 0.000 0.199 532 D C 1.813 178.096 176.300 -0.027 0.000 0.984 532 D CA 1.028 55.019 54.000 -0.015 0.000 0.834 532 D CB -0.760 40.029 40.800 -0.018 0.000 0.955 532 D HN 0.269 nan 8.370 nan 0.000 0.465 533 Q N -0.301 119.462 119.800 -0.061 0.000 2.119 533 Q HA -0.066 4.327 4.340 0.090 0.000 0.201 533 Q C 2.317 178.287 176.000 -0.051 0.000 0.972 533 Q CA 0.972 56.709 55.803 -0.110 0.000 0.847 533 Q CB -0.133 28.477 28.738 -0.213 0.000 0.903 533 Q HN 0.283 nan 8.270 nan 0.000 0.433 534 R N 1.260 121.759 120.500 -0.001 0.000 2.096 534 R HA -0.139 4.255 4.340 0.090 0.000 0.235 534 R C 1.841 178.220 176.300 0.131 0.000 1.127 534 R CA 1.399 57.566 56.100 0.113 0.000 0.968 534 R CB 0.146 30.507 30.300 0.101 0.000 0.861 534 R HN 0.078 nan 8.270 nan 0.000 0.440 535 K N -0.453 119.985 120.400 0.063 0.000 2.097 535 K HA -0.093 4.281 4.320 0.090 0.000 0.206 535 K C 1.957 178.584 176.600 0.045 0.000 1.049 535 K CA 1.441 57.754 56.287 0.045 0.000 0.933 535 K CB 0.010 32.524 32.500 0.024 0.000 0.717 535 K HN 0.019 nan 8.250 nan 0.000 0.442 536 V N 1.021 120.964 119.914 0.047 0.000 2.270 536 V HA -0.235 3.939 4.120 0.090 0.000 0.245 536 V C 1.951 178.099 176.094 0.091 0.000 1.043 536 V CA 1.641 63.971 62.300 0.050 0.000 1.014 536 V CB -0.539 31.293 31.823 0.015 0.000 0.645 536 V HN 0.218 nan 8.190 nan 0.000 0.447 537 F N 1.628 121.532 119.950 -0.077 0.000 2.063 537 F HA -0.277 4.299 4.527 0.081 0.000 0.298 537 F C 2.631 178.435 175.800 0.006 0.000 1.109 537 F CA 2.435 60.400 58.000 -0.058 0.000 1.212 537 F CB -0.591 38.367 39.000 -0.069 0.000 0.973 537 F HN -0.006 nan 8.300 nan 0.000 0.480 538 R N 0.111 120.556 120.500 -0.092 0.000 2.083 538 R HA -0.254 4.140 4.340 0.090 0.000 0.237 538 R C 2.324 178.527 176.300 -0.161 0.000 1.137 538 R CA 2.080 58.072 56.100 -0.180 0.000 0.951 538 R CB -0.591 29.681 30.300 -0.047 0.000 0.851 538 R HN 0.434 nan 8.270 nan 0.000 0.434 539 E N 0.281 120.437 120.200 -0.074 0.000 2.106 539 E HA -0.145 4.259 4.350 0.090 0.000 0.192 539 E C 2.004 178.582 176.600 -0.037 0.000 0.984 539 E CA 1.209 57.574 56.400 -0.058 0.000 0.806 539 E CB -0.129 29.571 29.700 -0.000 0.000 0.750 539 E HN 0.423 nan 8.360 nan 0.000 0.458 540 L N -0.413 120.809 121.223 -0.002 0.000 2.046 540 L HA -0.159 4.234 4.340 0.090 0.000 0.208 540 L C 2.357 179.203 176.870 -0.040 0.000 1.077 540 L CA 0.811 55.671 54.840 0.033 0.000 0.747 540 L CB -0.345 41.757 42.059 0.072 0.000 0.896 540 L HN 0.127 nan 8.230 nan 0.000 0.432 541 V N -0.362 119.481 119.914 -0.118 0.000 2.302 541 V HA -0.214 3.960 4.120 0.090 0.000 0.243 541 V C 2.618 178.642 176.094 -0.117 0.000 1.036 541 V CA 1.726 63.965 62.300 -0.102 0.000 1.020 541 V CB -0.538 31.177 31.823 -0.180 0.000 0.657 541 V HN 0.427 nan 8.190 nan 0.000 0.453 542 R N 0.118 120.438 120.500 -0.300 0.000 2.062 542 R HA -0.107 4.287 4.340 0.090 0.000 0.229 542 R C 1.971 178.082 176.300 -0.316 0.000 1.128 542 R CA 1.874 57.592 56.100 -0.636 0.000 0.960 542 R CB -0.080 29.626 30.300 -0.990 0.000 0.855 542 R HN 0.494 nan 8.270 nan 0.000 0.432 543 N N -0.676 117.914 118.700 -0.183 0.000 2.454 543 N HA 0.007 4.801 4.740 0.090 0.000 0.177 543 N C 1.355 176.866 175.510 0.001 0.000 1.049 543 N CA 0.709 53.711 53.050 -0.081 0.000 0.887 543 N CB 0.109 38.563 38.487 -0.055 0.000 1.095 543 N HN 0.225 nan 8.380 nan 0.000 0.446 544 C N 0.544 119.862 119.300 0.030 0.000 2.696 544 C HA 0.149 4.662 4.460 0.090 0.000 0.264 544 C C 0.706 175.707 174.990 0.019 0.000 1.288 544 C CA -0.637 58.435 59.018 0.091 0.000 1.717 544 C CB -0.896 26.954 27.740 0.184 0.000 1.893 544 C HN 0.419 nan 8.230 nan 0.000 0.577 545 D N 0.067 120.465 120.400 -0.004 0.000 2.837 545 D HA -0.162 4.532 4.640 0.090 0.000 0.230 545 D C -0.142 176.153 176.300 -0.009 0.000 1.152 545 D CA 0.467 54.469 54.000 0.004 0.000 0.736 545 D CB -1.215 39.600 40.800 0.024 0.000 1.084 545 D HN 0.460 nan 8.370 nan 0.000 0.429 546 L N -0.216 120.983 121.223 -0.040 0.000 2.418 546 L HA 0.394 4.788 4.340 0.090 0.000 0.265 546 L C -1.452 175.432 176.870 0.023 0.000 1.143 546 L CA -1.636 53.183 54.840 -0.035 0.000 0.809 546 L CB 0.391 42.408 42.059 -0.069 0.000 1.124 546 L HN -0.089 nan 8.230 nan 0.000 0.456 547 P HA -0.023 nan 4.420 nan 0.000 0.268 547 P C 0.874 178.263 177.300 0.148 0.000 1.208 547 P CA -0.265 62.890 63.100 0.092 0.000 0.777 547 P CB 0.627 32.391 31.700 0.106 0.000 0.875 548 V N 0.988 121.006 119.914 0.173 0.000 2.287 548 V HA -0.226 3.948 4.120 0.090 0.000 0.248 548 V C 1.891 178.209 176.094 0.373 0.000 1.053 548 V CA 1.897 64.360 62.300 0.271 0.000 1.027 548 V CB -1.356 30.612 31.823 0.241 0.000 0.646 548 V HN 0.718 nan 8.190 nan 0.000 0.447 549 W N 0.278 121.640 121.300 0.103 0.000 2.338 549 W HA -0.221 4.493 4.660 0.090 0.000 0.304 549 W C 2.181 178.732 176.519 0.054 0.000 1.212 549 W CA 1.941 59.318 57.345 0.054 0.000 1.264 549 W CB -0.258 29.200 29.460 -0.004 0.000 1.142 549 W HN 0.230 nan 8.180 nan 0.000 0.512 550 L N 0.489 121.866 121.223 0.256 0.000 2.072 550 L HA -0.109 4.285 4.340 0.090 0.000 0.205 550 L C 2.436 179.174 176.870 -0.220 0.000 1.079 550 L CA 2.527 57.367 54.840 -0.001 0.000 0.752 550 L CB -1.227 40.956 42.059 0.206 0.000 0.906 550 L HN -0.127 nan 8.230 nan 0.000 0.436 551 S N -1.203 114.495 115.700 -0.003 0.000 2.368 551 S HA -0.253 4.271 4.470 0.090 0.000 0.225 551 S C 1.557 176.181 174.600 0.040 0.000 1.030 551 S CA 1.600 59.827 58.200 0.045 0.000 0.999 551 S CB -0.738 62.579 63.200 0.195 0.000 0.844 551 S HN 0.702 nan 8.310 nan 0.000 0.459 552 W N 2.662 123.886 121.300 -0.127 0.000 2.358 552 W HA -0.164 4.544 4.660 0.080 0.000 0.303 552 W C 2.293 178.405 176.519 -0.677 0.000 1.208 552 W CA 1.249 58.292 57.345 -0.504 0.000 1.274 552 W CB -0.203 28.901 29.460 -0.594 0.000 1.138 552 W HN 0.205 nan 8.180 nan 0.000 0.515 553 Q N -0.008 119.418 119.800 -0.624 0.000 2.061 553 Q HA -0.202 4.192 4.340 0.090 0.000 0.204 553 Q C 2.231 177.347 176.000 -1.474 0.000 0.984 553 Q CA 2.090 57.168 55.803 -1.209 0.000 0.846 553 Q CB -1.551 26.045 28.738 -1.903 0.000 0.902 553 Q HN 0.321 nan 8.270 nan 0.000 0.421 554 V N 1.594 120.717 119.914 -1.319 0.000 2.255 554 V HA -0.286 3.888 4.120 0.090 0.000 0.247 554 V C 2.473 178.202 176.094 -0.607 0.000 1.051 554 V CA 1.988 63.676 62.300 -1.020 0.000 1.018 554 V CB -1.294 30.052 31.823 -0.797 0.000 0.641 554 V HN 0.383 nan 8.190 nan 0.000 0.445 555 A N 0.047 122.550 122.820 -0.529 0.000 1.883 555 A HA -0.295 4.079 4.320 0.090 0.000 0.217 555 A C 2.236 179.490 177.584 -0.551 0.000 1.186 555 A CA 2.435 54.215 52.037 -0.430 0.000 0.624 555 A CB -0.558 18.219 19.000 -0.372 0.000 0.822 555 A HN 0.484 nan 8.150 nan 0.000 0.444 556 K N 0.163 120.043 120.400 -0.866 0.000 2.209 556 K HA 0.046 4.419 4.320 0.090 0.000 0.204 556 K C 1.667 177.990 176.600 -0.461 0.000 1.048 556 K CA 1.400 57.172 56.287 -0.858 0.000 0.940 556 K CB -0.450 31.227 32.500 -1.371 0.000 0.729 556 K HN 0.346 nan 8.250 nan 0.000 0.451 557 A N -0.495 122.099 122.820 -0.377 0.000 2.235 557 A HA 0.234 4.608 4.320 0.090 0.000 0.208 557 A C 1.426 178.962 177.584 -0.081 0.000 1.172 557 A CA 0.822 52.790 52.037 -0.116 0.000 0.786 557 A CB -0.690 18.377 19.000 0.110 0.000 0.804 557 A HN 0.525 nan 8.150 nan 0.000 0.479 558 G N -1.393 107.318 108.800 -0.147 0.000 2.143 558 G HA2 -0.215 3.799 3.960 0.090 0.000 0.249 558 G HA3 -0.215 3.799 3.960 0.090 0.000 0.249 558 G C 0.070 174.949 174.900 -0.034 0.000 0.981 558 G CA 0.337 45.385 45.100 -0.087 0.000 0.665 558 G HN 0.454 nan 8.290 nan 0.000 0.528 559 L N -0.072 121.135 121.223 -0.028 0.000 2.418 559 L HA 0.524 4.918 4.340 0.090 0.000 0.265 559 L C 0.790 177.682 176.870 0.037 0.000 1.143 559 L CA -0.948 53.916 54.840 0.041 0.000 0.809 559 L CB 0.605 42.723 42.059 0.098 0.000 1.124 559 L HN -0.136 nan 8.230 nan 0.000 0.456 560 K N 0.591 121.039 120.400 0.079 0.000 2.126 560 K HA 0.212 4.585 4.320 0.090 0.000 0.257 560 K C 1.082 177.760 176.600 0.131 0.000 1.007 560 K CA -0.286 56.048 56.287 0.079 0.000 0.928 560 K CB 0.976 33.515 32.500 0.065 0.000 1.013 560 K HN 0.551 nan 8.250 nan 0.000 0.473 561 T N 1.292 115.917 114.554 0.117 0.000 2.665 561 T HA -0.169 4.235 4.350 0.090 0.000 0.268 561 T C 1.201 176.000 174.700 0.164 0.000 1.035 561 T CA 1.972 64.172 62.100 0.166 0.000 1.151 561 T CB -0.227 68.714 68.868 0.121 0.000 0.862 561 T HN 0.612 nan 8.240 nan 0.000 0.438 562 N N 1.353 120.107 118.700 0.091 0.000 2.449 562 N HA -0.022 4.772 4.740 0.090 0.000 0.191 562 N C -0.321 175.205 175.510 0.028 0.000 1.161 562 N CA 0.178 53.247 53.050 0.031 0.000 0.863 562 N CB -0.259 38.236 38.487 0.013 0.000 0.980 562 N HN 0.255 nan 8.380 nan 0.000 0.458 563 D N 0.746 121.212 120.400 0.110 0.000 2.380 563 D HA 0.195 4.888 4.640 0.090 0.000 0.230 563 D C 0.222 176.639 176.300 0.195 0.000 1.154 563 D CA -0.402 53.683 54.000 0.141 0.000 0.859 563 D CB 0.695 41.606 40.800 0.185 0.000 1.045 563 D HN -0.116 nan 8.370 nan 0.000 0.495 564 R N 3.315 123.825 120.500 0.017 0.000 2.432 564 R HA 0.149 4.543 4.340 0.090 0.000 0.260 564 R C 1.359 177.605 176.300 -0.089 0.000 0.935 564 R CA -0.150 55.836 56.100 -0.190 0.000 1.080 564 R CB 0.089 30.199 30.300 -0.317 0.000 1.155 564 R HN 0.462 nan 8.270 nan 0.000 0.531 565 K N 0.605 121.067 120.400 0.103 0.000 2.209 565 K HA -0.105 4.269 4.320 0.090 0.000 0.204 565 K C 1.604 178.343 176.600 0.231 0.000 1.048 565 K CA 1.208 57.606 56.287 0.185 0.000 0.940 565 K CB -0.013 32.577 32.500 0.150 0.000 0.729 565 K HN 0.363 nan 8.250 nan 0.000 0.451 566 W N -0.485 120.935 121.300 0.199 0.000 2.538 566 W HA -0.127 4.589 4.660 0.093 0.000 0.254 566 W C 0.919 177.536 176.519 0.163 0.000 1.249 566 W CA 0.090 57.540 57.345 0.175 0.000 1.253 566 W CB -1.204 28.436 29.460 0.300 0.000 1.130 566 W HN -0.044 nan 8.180 nan 0.000 0.618 567 C N 0.107 119.153 119.300 -0.424 0.000 2.500 567 C HA 0.044 4.558 4.460 0.090 0.000 0.273 567 C C 1.756 176.425 174.990 -0.534 0.000 1.428 567 C CA 0.497 59.086 59.018 -0.715 0.000 1.766 567 C CB -1.761 25.287 27.740 -1.154 0.000 1.817 567 C HN 0.250 nan 8.230 nan 0.000 0.543 568 F N -0.379 119.536 119.950 -0.059 0.000 2.746 568 F HA 0.185 4.766 4.527 0.090 0.000 0.320 568 F C 1.822 177.632 175.800 0.016 0.000 1.097 568 F CA 0.077 58.066 58.000 -0.019 0.000 1.195 568 F CB -0.099 38.871 39.000 -0.050 0.000 1.056 568 F HN 0.127 nan 8.300 nan 0.000 0.562 569 E N 0.428 120.733 120.200 0.177 0.000 2.476 569 E HA 0.169 4.573 4.350 0.090 0.000 0.199 569 E C 1.597 178.226 176.600 0.048 0.000 1.021 569 E CA -0.199 56.268 56.400 0.112 0.000 0.907 569 E CB 0.319 30.081 29.700 0.102 0.000 0.974 569 E HN 0.299 nan 8.360 nan 0.000 0.489 570 G N 2.714 111.552 108.800 0.064 0.000 2.683 570 G HA2 0.139 4.152 3.960 0.090 0.000 0.260 570 G HA3 0.139 4.152 3.960 0.090 0.000 0.260 570 G C -2.197 172.686 174.900 -0.029 0.000 1.238 570 G CA -0.814 44.294 45.100 0.014 0.000 0.934 570 G HN -0.045 nan 8.290 nan 0.000 0.534 571 P HA 0.242 nan 4.420 nan 0.000 0.282 571 P C 0.354 177.632 177.300 -0.036 0.000 1.287 571 P CA -0.371 62.660 63.100 -0.115 0.000 0.792 571 P CB 1.413 32.987 31.700 -0.210 0.000 1.163 572 E N -0.147 120.048 120.200 -0.009 0.000 2.153 572 E HA -0.199 4.205 4.350 0.090 0.000 0.194 572 E C 1.301 177.936 176.600 0.059 0.000 0.988 572 E CA 1.337 57.756 56.400 0.032 0.000 0.811 572 E CB -0.194 29.520 29.700 0.024 0.000 0.746 572 E HN 0.516 nan 8.360 nan 0.000 0.466 573 E N -0.373 119.853 120.200 0.045 0.000 2.472 573 E HA -0.092 4.311 4.350 0.090 0.000 0.200 573 E C 0.845 177.602 176.600 0.262 0.000 1.046 573 E CA 0.669 57.135 56.400 0.110 0.000 0.871 573 E CB -0.048 29.702 29.700 0.083 0.000 0.806 573 E HN 0.433 nan 8.360 nan 0.000 0.533 574 H N -0.706 118.395 119.070 0.052 0.000 2.652 574 H HA 0.170 4.780 4.556 0.089 0.000 0.274 574 H C 0.066 175.432 175.328 0.064 0.000 1.021 574 H CA -0.466 55.621 56.048 0.066 0.000 1.187 574 H CB 0.561 30.369 29.762 0.078 0.000 1.505 574 H HN 0.087 nan 8.280 nan 0.000 0.530 575 E N 1.817 122.117 120.200 0.167 0.000 2.415 575 E HA 0.061 4.465 4.350 0.090 0.000 0.263 575 E C -0.407 176.245 176.600 0.087 0.000 0.995 575 E CA -0.103 56.363 56.400 0.110 0.000 0.915 575 E CB 0.623 30.374 29.700 0.084 0.000 0.951 575 E HN 0.297 nan 8.360 nan 0.000 0.449 576 I N 5.318 125.935 120.570 0.077 0.000 2.428 576 I HA 0.222 4.446 4.170 0.090 0.000 0.296 576 I C -0.190 175.957 176.117 0.050 0.000 0.985 576 I CA -0.623 60.713 61.300 0.060 0.000 1.260 576 I CB 0.843 38.889 38.000 0.076 0.000 1.389 576 I HN 0.376 nan 8.210 nan 0.000 0.484 577 L N 5.045 126.290 121.223 0.036 0.000 2.342 577 L HA 0.437 4.831 4.340 0.090 0.000 0.271 577 L C -0.199 176.686 176.870 0.024 0.000 1.008 577 L CA -0.989 53.870 54.840 0.030 0.000 0.818 577 L CB 1.582 43.655 42.059 0.025 0.000 1.296 577 L HN 0.636 nan 8.230 nan 0.000 0.427 578 N N -0.780 117.934 118.700 0.023 0.000 2.366 578 N HA 0.033 4.827 4.740 0.090 0.000 0.277 578 N C 0.225 175.740 175.510 0.008 0.000 1.275 578 N CA -0.543 52.517 53.050 0.017 0.000 0.964 578 N CB 0.302 38.800 38.487 0.018 0.000 1.167 578 N HN 0.513 nan 8.380 nan 0.000 0.568 579 D N -1.901 118.501 120.400 0.003 0.000 2.351 579 D HA -0.055 4.639 4.640 0.090 0.000 0.216 579 D C 0.295 176.594 176.300 -0.002 0.000 0.968 579 D CA 0.955 54.953 54.000 -0.004 0.000 0.899 579 D CB -0.098 40.696 40.800 -0.009 0.000 0.907 579 D HN 0.575 nan 8.370 nan 0.000 0.514 580 S N -1.937 113.765 115.700 0.003 0.000 2.568 580 S HA 0.398 4.922 4.470 0.090 0.000 0.232 580 S C 1.493 176.098 174.600 0.008 0.000 0.975 580 S CA 0.010 58.212 58.200 0.004 0.000 0.949 580 S CB 0.747 63.949 63.200 0.004 0.000 0.829 580 S HN 0.246 nan 8.310 nan 0.000 0.479 581 G N 1.944 110.750 108.800 0.010 0.000 2.136 581 G HA2 -0.224 3.790 3.960 0.090 0.000 0.242 581 G HA3 -0.224 3.790 3.960 0.090 0.000 0.242 581 G C -0.354 174.556 174.900 0.017 0.000 0.989 581 G CA -0.089 45.019 45.100 0.013 0.000 0.682 581 G HN 0.608 nan 8.290 nan 0.000 0.522 582 E N 0.571 120.782 120.200 0.018 0.000 2.242 582 E HA 0.467 4.871 4.350 0.090 0.000 0.275 582 E C 0.041 176.657 176.600 0.027 0.000 1.002 582 E CA -0.642 55.771 56.400 0.021 0.000 0.841 582 E CB 1.035 30.747 29.700 0.019 0.000 1.109 582 E HN 0.069 nan 8.360 nan 0.000 0.394 583 T N 1.468 116.041 114.554 0.031 0.000 2.908 583 T HA 0.056 4.460 4.350 0.090 0.000 0.301 583 T C 0.180 174.905 174.700 0.041 0.000 1.019 583 T CA -0.116 62.007 62.100 0.039 0.000 1.152 583 T CB 0.253 69.146 68.868 0.041 0.000 0.966 583 T HN 0.170 nan 8.240 nan 0.000 0.540 584 V N 5.815 125.758 119.914 0.048 0.000 2.432 584 V HA 0.341 4.515 4.120 0.090 0.000 0.275 584 V C 0.307 176.436 176.094 0.059 0.000 1.043 584 V CA -0.417 61.913 62.300 0.049 0.000 0.925 584 V CB 0.886 32.741 31.823 0.053 0.000 0.985 584 V HN 0.754 nan 8.190 nan 0.000 0.466 585 K N 4.356 124.793 120.400 0.061 0.000 2.316 585 K HA 0.846 5.220 4.320 0.090 0.000 0.251 585 K C -0.712 175.943 176.600 0.092 0.000 0.934 585 K CA -0.563 55.777 56.287 0.088 0.000 0.802 585 K CB 2.064 34.607 32.500 0.072 0.000 1.171 585 K HN 0.877 nan 8.250 nan 0.000 0.426 586 C N -1.194 118.202 119.300 0.161 0.000 3.335 586 C HA 0.537 5.051 4.460 0.090 0.000 0.356 586 C C -0.580 174.531 174.990 0.201 0.000 1.570 586 C CA -1.321 57.784 59.018 0.144 0.000 1.271 586 C CB 1.129 28.923 27.740 0.089 0.000 1.873 586 C HN 1.020 nan 8.230 nan 0.000 0.439 587 R N 1.194 121.764 120.500 0.117 0.000 2.309 587 R HA 0.533 4.927 4.340 0.090 0.000 0.331 587 R C 0.418 176.708 176.300 -0.017 0.000 1.116 587 R CA 0.470 56.577 56.100 0.012 0.000 0.970 587 R CB -0.156 30.135 30.300 -0.014 0.000 1.024 587 R HN 1.010 nan 8.270 nan 0.000 0.472 588 A N 5.749 128.261 122.820 -0.512 0.000 2.310 588 A HA 0.379 4.753 4.320 0.090 0.000 0.260 588 A C -2.161 175.149 177.584 -0.456 0.000 1.112 588 A CA -1.477 49.837 52.037 -1.204 0.000 0.804 588 A CB -0.046 17.451 19.000 -2.505 0.000 1.081 588 A HN 0.588 nan 8.150 nan 0.000 0.499 589 P HA 0.310 nan 4.420 nan 0.000 0.266 589 P C 0.774 177.970 177.300 -0.173 0.000 1.215 589 P CA 1.707 64.707 63.100 -0.168 0.000 0.763 589 P CB 0.646 32.285 31.700 -0.102 0.000 0.806 590 G N 2.723 111.446 108.800 -0.128 0.000 2.218 590 G HA2 -0.051 3.963 3.960 0.090 0.000 0.216 590 G HA3 -0.051 3.963 3.960 0.090 0.000 0.216 590 G C 0.813 175.644 174.900 -0.114 0.000 0.994 590 G CA 0.199 45.232 45.100 -0.111 0.000 0.637 590 G HN 0.979 nan 8.290 nan 0.000 0.505 591 G N -0.686 108.030 108.800 -0.139 0.000 2.194 591 G HA2 0.256 4.269 3.960 0.090 0.000 0.236 591 G HA3 0.256 4.269 3.960 0.090 0.000 0.236 591 G C 0.856 175.680 174.900 -0.127 0.000 0.987 591 G CA 1.158 46.190 45.100 -0.113 0.000 0.635 591 G HN 2.273 nan 8.290 nan 0.000 0.520 592 A N 0.316 123.031 122.820 -0.175 0.000 2.371 592 A HA 0.635 5.009 4.320 0.090 0.000 0.257 592 A C 0.542 178.029 177.584 -0.162 0.000 1.089 592 A CA 0.234 52.179 52.037 -0.152 0.000 0.794 592 A CB 0.404 19.311 19.000 -0.155 0.000 1.029 592 A HN 0.353 nan 8.150 nan 0.000 0.488 593 K N 2.036 122.385 120.400 -0.085 0.000 2.315 593 K HA 0.180 4.554 4.320 0.090 0.000 0.291 593 K C -0.550 176.040 176.600 -0.018 0.000 1.074 593 K CA 0.265 56.532 56.287 -0.034 0.000 0.936 593 K CB 0.196 32.691 32.500 -0.008 0.000 1.049 593 K HN 0.578 nan 8.250 nan 0.000 0.471 594 K N 4.465 124.887 120.400 0.037 0.000 2.371 594 K HA 0.373 4.747 4.320 0.090 0.000 0.251 594 K C -2.677 174.089 176.600 0.276 0.000 0.934 594 K CA -2.222 54.133 56.287 0.114 0.000 0.798 594 K CB 1.908 34.401 32.500 -0.011 0.000 1.204 594 K HN 0.367 nan 8.250 nan 0.000 0.427 595 P HA -0.071 nan 4.420 nan 0.000 0.262 595 P C -0.244 177.154 177.300 0.163 0.000 1.182 595 P CA -0.406 62.785 63.100 0.150 0.000 0.761 595 P CB 0.376 32.142 31.700 0.109 0.000 0.795 596 L N 5.980 127.241 121.223 0.064 0.000 2.485 596 L HA 0.092 4.486 4.340 0.090 0.000 0.279 596 L C 0.676 177.557 176.870 0.019 0.000 1.124 596 L CA 0.656 55.455 54.840 -0.069 0.000 0.888 596 L CB -0.769 41.270 42.059 -0.033 0.000 1.217 596 L HN 0.290 nan 8.230 nan 0.000 0.464 597 R N 6.004 126.509 120.500 0.008 0.000 2.734 597 R HA 0.326 4.720 4.340 0.090 0.000 0.268 597 R C -2.555 173.827 176.300 0.137 0.000 1.785 597 R CA -1.591 54.575 56.100 0.111 0.000 1.461 597 R CB 0.994 31.365 30.300 0.119 0.000 1.308 597 R HN 0.388 nan 8.270 nan 0.000 0.586 598 P HA 0.050 nan 4.420 nan 0.000 0.269 598 P C 0.150 177.678 177.300 0.380 0.000 1.209 598 P CA -0.160 63.142 63.100 0.336 0.000 0.776 598 P CB 0.979 32.975 31.700 0.493 0.000 0.876 599 R N 1.358 122.034 120.500 0.292 0.000 2.105 599 R HA -0.075 4.319 4.340 0.090 0.000 0.239 599 R C 0.465 176.654 176.300 -0.185 0.000 1.135 599 R CA 1.462 57.459 56.100 -0.171 0.000 0.967 599 R CB 0.009 29.750 30.300 -0.931 0.000 0.861 599 R HN 0.612 nan 8.270 nan 0.000 0.442 600 W N -0.942 120.598 121.300 0.399 0.000 2.702 600 W HA 0.327 5.043 4.660 0.094 0.000 0.331 600 W C -0.826 175.809 176.519 0.194 0.000 1.049 600 W CA -1.518 55.997 57.345 0.282 0.000 1.230 600 W CB 1.096 30.617 29.460 0.103 0.000 1.408 600 W HN -0.113 nan 8.180 nan 0.000 0.492 601 C N 4.014 123.441 119.300 0.212 0.000 2.239 601 C HA 0.342 4.856 4.460 0.090 0.000 0.325 601 C C -0.318 174.730 174.990 0.097 0.000 1.231 601 C CA 0.025 59.001 59.018 -0.069 0.000 1.652 601 C CB -0.721 26.723 27.740 -0.493 0.000 2.284 601 C HN 0.548 nan 8.230 nan 0.000 0.499 602 D N 3.779 124.224 120.400 0.076 0.000 2.469 602 D HA 0.194 4.888 4.640 0.090 0.000 0.251 602 D C 0.758 176.998 176.300 -0.101 0.000 1.173 602 D CA -0.167 53.830 54.000 -0.006 0.000 0.882 602 D CB 1.171 42.081 40.800 0.184 0.000 1.129 602 D HN 0.725 nan 8.370 nan 0.000 0.549 603 E N 1.796 121.921 120.200 -0.125 0.000 2.401 603 E HA -0.111 4.293 4.350 0.090 0.000 0.199 603 E C 1.295 177.826 176.600 -0.114 0.000 1.023 603 E CA 0.499 56.831 56.400 -0.114 0.000 0.859 603 E CB 0.393 30.037 29.700 -0.094 0.000 0.780 603 E HN 0.385 nan 8.360 nan 0.000 0.523 604 R N 0.314 120.747 120.500 -0.111 0.000 2.237 604 R HA -0.081 4.312 4.340 0.090 0.000 0.219 604 R C 2.411 178.645 176.300 -0.110 0.000 1.080 604 R CA 1.006 57.050 56.100 -0.094 0.000 0.995 604 R CB -0.198 30.062 30.300 -0.067 0.000 0.875 604 R HN 0.152 nan 8.270 nan 0.000 0.462 605 V N -1.758 118.041 119.914 -0.190 0.000 3.306 605 V HA 0.034 4.208 4.120 0.090 0.000 0.264 605 V C 1.121 177.106 176.094 -0.182 0.000 1.149 605 V CA 1.462 63.592 62.300 -0.283 0.000 1.143 605 V CB 0.340 31.671 31.823 -0.820 0.000 0.767 605 V HN 0.233 nan 8.190 nan 0.000 0.476 606 S N -0.672 114.946 115.700 -0.136 0.000 2.937 606 S HA 0.165 4.689 4.470 0.090 0.000 0.252 606 S C 1.473 176.042 174.600 -0.051 0.000 1.022 606 S CA 0.286 58.450 58.200 -0.061 0.000 1.079 606 S CB 0.127 63.295 63.200 -0.053 0.000 1.035 606 S HN 0.764 nan 8.310 nan 0.000 0.594 607 S N 1.918 117.578 115.700 -0.066 0.000 2.402 607 S HA 0.016 4.540 4.470 0.090 0.000 0.229 607 S C 0.415 174.972 174.600 -0.073 0.000 1.021 607 S CA 0.990 59.144 58.200 -0.076 0.000 0.974 607 S CB -0.722 62.423 63.200 -0.092 0.000 0.800 607 S HN 0.801 nan 8.310 nan 0.000 0.484 608 D N -1.997 118.371 120.400 -0.053 0.000 2.652 608 D HA 0.329 5.023 4.640 0.090 0.000 0.285 608 D C 0.554 176.842 176.300 -0.020 0.000 1.173 608 D CA -0.901 53.072 54.000 -0.045 0.000 0.981 608 D CB 0.201 40.966 40.800 -0.058 0.000 1.440 608 D HN -0.249 nan 8.370 nan 0.000 0.485 609 Q N 0.206 119.997 119.800 -0.017 0.000 2.096 609 Q HA -0.164 4.230 4.340 0.090 0.000 0.208 609 Q C 1.810 177.816 176.000 0.009 0.000 0.993 609 Q CA 2.066 57.868 55.803 -0.002 0.000 0.862 609 Q CB -0.560 28.174 28.738 -0.007 0.000 0.915 609 Q HN 0.581 nan 8.270 nan 0.000 0.416 610 S N 0.233 115.935 115.700 0.003 0.000 2.356 610 S HA -0.126 4.397 4.470 0.090 0.000 0.223 610 S C 1.908 176.526 174.600 0.029 0.000 1.032 610 S CA 1.166 59.373 58.200 0.013 0.000 1.005 610 S CB -0.333 62.870 63.200 0.005 0.000 0.867 610 S HN 0.562 nan 8.310 nan 0.000 0.449 611 A N 1.244 124.077 122.820 0.021 0.000 1.902 611 A HA -0.037 4.337 4.320 0.090 0.000 0.217 611 A C 2.120 179.752 177.584 0.079 0.000 1.181 611 A CA 1.336 53.394 52.037 0.035 0.000 0.623 611 A CB -0.727 18.273 19.000 -0.001 0.000 0.818 611 A HN 0.408 nan 8.150 nan 0.000 0.443 612 L N 0.969 122.231 121.223 0.066 0.000 1.994 612 L HA -0.165 4.229 4.340 0.090 0.000 0.208 612 L C 2.755 179.698 176.870 0.123 0.000 1.071 612 L CA 2.958 57.861 54.840 0.105 0.000 0.745 612 L CB -0.753 41.344 42.059 0.063 0.000 0.892 612 L HN 0.484 nan 8.230 nan 0.000 0.431 613 S N -1.581 114.166 115.700 0.078 0.000 2.399 613 S HA -0.146 4.378 4.470 0.090 0.000 0.231 613 S C 1.812 176.460 174.600 0.081 0.000 1.022 613 S CA 0.924 59.163 58.200 0.065 0.000 0.983 613 S CB -0.596 62.629 63.200 0.042 0.000 0.803 613 S HN 0.491 nan 8.310 nan 0.000 0.480 614 E N 0.976 121.237 120.200 0.101 0.000 2.072 614 E HA 0.009 4.412 4.350 0.090 0.000 0.191 614 E C 1.637 178.351 176.600 0.191 0.000 0.985 614 E CA 0.695 57.169 56.400 0.123 0.000 0.801 614 E CB -0.553 29.213 29.700 0.110 0.000 0.750 614 E HN 0.607 nan 8.360 nan 0.000 0.452 615 F N 1.294 121.273 119.950 0.048 0.000 2.171 615 F HA -0.108 4.472 4.527 0.089 0.000 0.300 615 F C 2.150 178.003 175.800 0.089 0.000 1.090 615 F CA 0.844 58.884 58.000 0.066 0.000 1.293 615 F CB -0.245 38.768 39.000 0.022 0.000 1.013 615 F HN -0.072 nan 8.300 nan 0.000 0.486 616 I N 0.133 120.710 120.570 0.010 0.000 2.179 616 I HA -0.325 3.899 4.170 0.090 0.000 0.242 616 I C 2.469 178.532 176.117 -0.090 0.000 1.088 616 I CA 1.706 62.950 61.300 -0.095 0.000 1.357 616 I CB -0.557 37.439 38.000 -0.006 0.000 1.051 616 I HN 0.059 nan 8.210 nan 0.000 0.409 617 K N 1.250 121.645 120.400 -0.009 0.000 2.063 617 K HA -0.269 4.105 4.320 0.090 0.000 0.208 617 K C 2.188 178.782 176.600 -0.011 0.000 1.048 617 K CA 1.811 58.099 56.287 0.003 0.000 0.928 617 K CB -0.444 32.081 32.500 0.043 0.000 0.713 617 K HN 0.214 nan 8.250 nan 0.000 0.442 618 F N 1.004 120.866 119.950 -0.148 0.000 2.102 618 F HA -0.093 4.488 4.527 0.089 0.000 0.298 618 F C 2.045 177.670 175.800 -0.292 0.000 1.105 618 F CA 1.694 59.590 58.000 -0.174 0.000 1.239 618 F CB -0.663 38.255 39.000 -0.136 0.000 0.991 618 F HN 0.118 nan 8.300 nan 0.000 0.474 619 A N -0.020 122.518 122.820 -0.471 0.000 1.940 619 A HA -0.206 4.168 4.320 0.090 0.000 0.219 619 A C 1.986 179.388 177.584 -0.302 0.000 1.176 619 A CA 1.846 53.511 52.037 -0.620 0.000 0.631 619 A CB -0.860 17.660 19.000 -0.801 0.000 0.814 619 A HN 0.607 nan 8.150 nan 0.000 0.446 620 E N -1.416 118.673 120.200 -0.185 0.000 2.494 620 E HA 0.275 4.679 4.350 0.090 0.000 0.193 620 E C 1.312 177.848 176.600 -0.107 0.000 1.074 620 E CA 0.262 56.623 56.400 -0.065 0.000 0.867 620 E CB -0.038 29.641 29.700 -0.034 0.000 0.924 620 E HN 0.701 nan 8.360 nan 0.000 0.502 621 G N 1.686 110.366 108.800 -0.201 0.000 4.686 621 G HA2 -0.282 3.732 3.960 0.090 0.000 0.235 621 G HA3 -0.282 3.732 3.960 0.090 0.000 0.235 621 G C 1.105 175.918 174.900 -0.144 0.000 1.589 621 G CA 0.224 45.216 45.100 -0.181 0.000 1.172 621 G HN 0.178 nan 8.290 nan 0.000 0.660 622 R N 0.085 120.538 120.500 -0.079 0.000 2.467 622 R HA 0.372 4.766 4.340 0.090 0.000 0.253 622 R C 1.065 177.354 176.300 -0.020 0.000 0.910 622 R CA 0.451 56.529 56.100 -0.036 0.000 1.167 622 R CB 0.061 30.349 30.300 -0.020 0.000 1.748 622 R HN 0.550 nan 8.270 nan 0.000 0.465 623 R N 0.000 120.484 120.500 -0.027 0.000 2.786 623 R HA 0.000 4.394 4.340 0.090 0.000 0.208 623 R CA 0.000 56.090 56.100 -0.016 0.000 0.921 623 R CB 0.000 30.289 30.300 -0.018 0.000 0.687 623 R HN 0.000 nan 8.270 nan 0.000 0.535