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 1kkq_1_C DATA FIRST_RESID 200 DATA SEQUENCE TADLKSLAKR IYEAYLKNFN MNKVKARVIL SGKASNNPPF VIHDMETLCM DATA SEQUENCE AEKTLVAKLV ANGIQNKEAE VRIFHCCQCT SVETVTELTE FAKAIPGFAN DATA SEQUENCE LDLNDQVTLL KYGVYEAIFA MLSSVMNKDG MLVAYGNGFI TREFLKSLRK DATA SEQUENCE PFCDIMEPKF DFAMKFNALE LDDSDISLFV AAIICCGDRP GLLNVGHIEK DATA SEQUENCE MQEGIVHVLR LHLQSNHPDD IFLFPKLLQK MADLRQLVTE HAQLVQIIKK DATA SEQUENCE TESDAALHPL LQEIYRDMY 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 200 T HA 0.000 nan 4.350 nan 0.000 0.228 200 T C 0.000 174.722 174.700 0.037 0.000 1.109 200 T CA 0.000 62.127 62.100 0.045 0.000 1.349 200 T CB 0.000 68.892 68.868 0.040 0.000 0.612 201 A N -0.050 122.786 122.820 0.027 0.000 2.288 201 A HA 0.572 4.892 4.320 -0.000 0.000 0.216 201 A C 1.401 179.002 177.584 0.028 0.000 1.199 201 A CA 1.488 53.540 52.037 0.025 0.000 0.891 201 A CB 0.337 19.347 19.000 0.017 0.000 0.923 201 A HN 0.271 nan 8.150 nan 0.000 0.500 202 D N -2.524 117.895 120.400 0.032 0.000 2.292 202 D HA 0.027 4.667 4.640 -0.000 0.000 0.322 202 D C 1.016 177.344 176.300 0.046 0.000 1.087 202 D CA -0.010 54.011 54.000 0.035 0.000 0.857 202 D CB 0.113 40.929 40.800 0.028 0.000 1.445 202 D HN 0.124 nan 8.370 nan 0.000 0.528 203 L N 0.299 121.552 121.223 0.049 0.000 2.610 203 L HA 0.273 4.613 4.340 -0.000 0.000 0.232 203 L C 1.467 178.390 176.870 0.087 0.000 1.149 203 L CA 1.245 56.127 54.840 0.069 0.000 0.872 203 L CB 0.051 42.149 42.059 0.065 0.000 0.992 203 L HN -0.195 nan 8.230 nan 0.000 0.447 204 K N -1.162 119.280 120.400 0.070 0.000 2.334 204 K HA 0.114 4.434 4.320 -0.000 0.000 0.195 204 K C 2.180 178.820 176.600 0.068 0.000 1.045 204 K CA 0.964 57.292 56.287 0.069 0.000 1.004 204 K CB 0.072 32.606 32.500 0.057 0.000 0.837 204 K HN 0.427 nan 8.250 nan 0.000 0.510 205 S N 0.005 115.742 115.700 0.062 0.000 2.461 205 S HA -0.058 4.412 4.470 -0.000 0.000 0.228 205 S C 1.816 176.460 174.600 0.074 0.000 1.005 205 S CA 0.387 58.626 58.200 0.064 0.000 0.942 205 S CB -0.319 62.913 63.200 0.054 0.000 0.776 205 S HN 0.160 nan 8.310 nan 0.000 0.514 206 L N 2.641 123.908 121.223 0.074 0.000 1.951 206 L HA -0.102 4.238 4.340 -0.000 0.000 0.222 206 L C 2.927 179.849 176.870 0.088 0.000 1.078 206 L CA 2.206 57.093 54.840 0.078 0.000 0.778 206 L CB -1.494 40.613 42.059 0.081 0.000 0.893 206 L HN 0.383 nan 8.230 nan 0.000 0.436 207 A N -0.911 121.959 122.820 0.084 0.000 1.909 207 A HA -0.380 3.940 4.320 -0.000 0.000 0.221 207 A C 2.479 180.123 177.584 0.101 0.000 1.223 207 A CA 2.829 54.910 52.037 0.073 0.000 0.658 207 A CB -0.832 18.217 19.000 0.083 0.000 0.831 207 A HN 0.567 nan 8.150 nan 0.000 0.462 208 K N -0.320 120.156 120.400 0.126 0.000 2.186 208 K HA -0.103 4.217 4.320 -0.000 0.000 0.202 208 K C 2.105 178.816 176.600 0.184 0.000 1.052 208 K CA 1.144 57.538 56.287 0.178 0.000 0.965 208 K CB -0.086 32.504 32.500 0.151 0.000 0.746 208 K HN 0.495 nan 8.250 nan 0.000 0.457 209 R N 0.374 120.955 120.500 0.135 0.000 2.276 209 R HA 0.096 4.436 4.340 -0.000 0.000 0.203 209 R C 1.616 177.998 176.300 0.136 0.000 1.017 209 R CA 0.841 57.010 56.100 0.115 0.000 1.010 209 R CB -0.242 30.106 30.300 0.079 0.000 0.900 209 R HN 0.231 nan 8.270 nan 0.000 0.469 210 I N -0.439 120.235 120.570 0.173 0.000 2.731 210 I HA -0.063 4.107 4.170 -0.000 0.000 0.260 210 I C 1.620 177.971 176.117 0.389 0.000 1.138 210 I CA 0.326 61.761 61.300 0.226 0.000 1.461 210 I CB -0.112 37.994 38.000 0.177 0.000 1.128 210 I HN 0.153 nan 8.210 nan 0.000 0.438 211 Y N 2.099 122.498 120.300 0.165 0.000 2.242 211 Y HA -0.197 4.353 4.550 -0.000 0.000 0.291 211 Y C 2.223 178.255 175.900 0.220 0.000 1.137 211 Y CA 1.487 59.669 58.100 0.138 0.000 1.181 211 Y CB -0.278 38.205 38.460 0.039 0.000 0.989 211 Y HN 0.170 nan 8.280 nan 0.000 0.527 212 E N -0.156 120.120 120.200 0.128 0.000 2.110 212 E HA -0.152 4.197 4.350 -0.000 0.000 0.193 212 E C 2.210 178.857 176.600 0.078 0.000 0.988 212 E CA 0.947 57.352 56.400 0.008 0.000 0.804 212 E CB -0.271 29.463 29.700 0.057 0.000 0.745 212 E HN 0.523 nan 8.360 nan 0.000 0.458 213 A N 0.066 123.006 122.820 0.201 0.000 2.168 213 A HA -0.142 4.178 4.320 -0.000 0.000 0.215 213 A C 1.718 179.526 177.584 0.374 0.000 1.152 213 A CA 0.702 52.890 52.037 0.251 0.000 0.716 213 A CB -0.350 18.802 19.000 0.253 0.000 0.794 213 A HN 0.363 nan 8.150 nan 0.000 0.465 214 Y N 0.098 120.524 120.300 0.210 0.000 2.205 214 Y HA 0.118 4.668 4.550 -0.000 0.000 0.292 214 Y C 1.599 177.530 175.900 0.052 0.000 1.119 214 Y CA 1.322 59.495 58.100 0.120 0.000 1.117 214 Y CB -0.098 38.427 38.460 0.107 0.000 1.037 214 Y HN 0.147 nan 8.280 nan 0.000 0.510 215 L N 1.222 122.531 121.223 0.143 0.000 2.633 215 L HA -0.095 4.245 4.340 -0.000 0.000 0.235 215 L C 2.037 178.886 176.870 -0.035 0.000 1.163 215 L CA 0.922 55.763 54.840 0.002 0.000 0.859 215 L CB -0.333 41.636 42.059 -0.150 0.000 0.973 215 L HN 0.207 nan 8.230 nan 0.000 0.451 216 K N -0.304 120.076 120.400 -0.033 0.000 2.436 216 K HA 0.101 4.420 4.320 -0.000 0.000 0.198 216 K C 0.952 177.483 176.600 -0.115 0.000 1.174 216 K CA 0.357 56.612 56.287 -0.053 0.000 0.951 216 K CB 0.624 33.111 32.500 -0.021 0.000 1.040 216 K HN 0.246 nan 8.250 nan 0.000 0.536 217 N N -0.111 118.460 118.700 -0.215 0.000 2.184 217 N HA 0.101 4.841 4.740 -0.000 0.000 0.206 217 N C -1.006 174.073 175.510 -0.719 0.000 1.151 217 N CA 0.066 52.867 53.050 -0.415 0.000 0.878 217 N CB 0.720 38.958 38.487 -0.414 0.000 1.014 217 N HN -0.068 nan 8.380 nan 0.000 0.512 218 F N 1.056 120.847 119.950 -0.265 0.000 2.460 218 F HA 0.354 4.881 4.527 -0.000 0.000 0.341 218 F C 1.447 177.126 175.800 -0.201 0.000 1.130 218 F CA -1.199 56.613 58.000 -0.313 0.000 0.962 218 F CB 1.129 39.759 39.000 -0.616 0.000 1.171 218 F HN -0.163 nan 8.300 nan 0.000 0.436 219 N N 2.381 121.111 118.700 0.050 0.000 2.104 219 N HA -0.163 4.577 4.740 -0.000 0.000 0.190 219 N C 0.560 176.113 175.510 0.071 0.000 1.024 219 N CA 1.244 54.334 53.050 0.068 0.000 0.853 219 N CB 0.109 38.681 38.487 0.142 0.000 1.008 219 N HN 0.489 nan 8.380 nan 0.000 0.424 220 M N 2.163 121.797 119.600 0.058 0.000 2.103 220 M HA 0.190 4.670 4.480 -0.000 0.000 0.350 220 M C -0.584 175.715 176.300 -0.003 0.000 1.100 220 M CA -0.742 54.580 55.300 0.036 0.000 1.042 220 M CB 0.463 33.074 32.600 0.019 0.000 1.368 220 M HN 0.098 nan 8.290 nan 0.000 0.404 221 N N 2.911 121.628 118.700 0.029 0.000 2.385 221 N HA 0.251 4.991 4.740 -0.000 0.000 0.291 221 N C 0.458 176.037 175.510 0.115 0.000 1.298 221 N CA -0.273 52.822 53.050 0.075 0.000 0.955 221 N CB 0.310 38.898 38.487 0.167 0.000 1.096 221 N HN 0.590 nan 8.380 nan 0.000 0.543 222 K N -1.089 119.418 120.400 0.178 0.000 2.284 222 K HA 0.124 4.443 4.320 -0.000 0.000 0.198 222 K C 1.176 177.848 176.600 0.120 0.000 1.048 222 K CA 0.191 56.563 56.287 0.141 0.000 0.987 222 K CB 0.053 32.645 32.500 0.153 0.000 0.800 222 K HN 0.360 nan 8.250 nan 0.000 0.486 223 V N 1.917 121.909 119.914 0.130 0.000 2.307 223 V HA -0.206 3.914 4.120 -0.000 0.000 0.245 223 V C 2.078 178.224 176.094 0.087 0.000 1.045 223 V CA 1.695 64.058 62.300 0.106 0.000 1.024 223 V CB -0.405 31.487 31.823 0.115 0.000 0.651 223 V HN 0.287 nan 8.190 nan 0.000 0.449 224 K N 0.574 121.027 120.400 0.088 0.000 1.978 224 K HA -0.171 4.149 4.320 -0.000 0.000 0.214 224 K C 2.411 179.056 176.600 0.075 0.000 1.049 224 K CA 1.674 58.006 56.287 0.076 0.000 0.939 224 K CB -0.671 31.874 32.500 0.076 0.000 0.721 224 K HN 0.417 nan 8.250 nan 0.000 0.441 225 A N 1.820 124.689 122.820 0.081 0.000 1.884 225 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 225 A C 2.079 179.711 177.584 0.080 0.000 1.197 225 A CA 1.701 53.789 52.037 0.085 0.000 0.637 225 A CB -0.564 18.488 19.000 0.087 0.000 0.827 225 A HN 0.169 nan 8.150 nan 0.000 0.450 226 R N -0.597 119.950 120.500 0.078 0.000 2.200 226 R HA -0.082 4.258 4.340 -0.000 0.000 0.234 226 R C 1.817 178.147 176.300 0.050 0.000 1.127 226 R CA 1.354 57.495 56.100 0.068 0.000 0.989 226 R CB -0.861 29.480 30.300 0.068 0.000 0.869 226 R HN 0.469 nan 8.270 nan 0.000 0.459 227 V N 0.129 120.073 119.914 0.050 0.000 3.354 227 V HA -0.021 4.099 4.120 -0.000 0.000 0.258 227 V C 2.102 178.214 176.094 0.030 0.000 1.159 227 V CA 0.647 62.969 62.300 0.037 0.000 1.125 227 V CB -0.110 31.737 31.823 0.041 0.000 0.774 227 V HN 0.153 nan 8.190 nan 0.000 0.464 228 I N -0.529 120.064 120.570 0.038 0.000 2.400 228 I HA -0.127 4.043 4.170 -0.000 0.000 0.248 228 I C 2.087 178.200 176.117 -0.007 0.000 1.109 228 I CA 1.306 62.624 61.300 0.031 0.000 1.425 228 I CB -0.023 38.014 38.000 0.061 0.000 1.094 228 I HN 0.261 nan 8.210 nan 0.000 0.425 229 L N -0.650 120.570 121.223 -0.004 0.000 2.022 229 L HA -0.097 4.242 4.340 -0.000 0.000 0.204 229 L C 2.532 179.366 176.870 -0.061 0.000 1.076 229 L CA 1.264 56.068 54.840 -0.059 0.000 0.749 229 L CB -0.762 41.302 42.059 0.007 0.000 0.903 229 L HN 0.065 nan 8.230 nan 0.000 0.439 230 S N -0.271 115.420 115.700 -0.015 0.000 2.310 230 S HA 0.006 4.476 4.470 -0.000 0.000 0.201 230 S C 1.569 176.162 174.600 -0.012 0.000 1.032 230 S CA 0.631 58.824 58.200 -0.011 0.000 0.993 230 S CB -0.801 62.404 63.200 0.010 0.000 0.970 230 S HN 0.448 nan 8.310 nan 0.000 0.446 231 G N 3.071 111.872 108.800 0.002 0.000 3.231 231 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.213 231 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.213 231 G C 0.503 175.403 174.900 -0.001 0.000 1.058 231 G CA 0.079 45.181 45.100 0.004 0.000 1.643 231 G HN 0.542 nan 8.290 nan 0.000 0.548 232 K N 0.527 120.919 120.400 -0.014 0.000 3.502 232 K HA -0.042 4.278 4.320 -0.000 0.000 0.226 232 K C 0.669 177.265 176.600 -0.006 0.000 0.524 232 K CA 0.571 56.848 56.287 -0.018 0.000 0.914 232 K CB -0.824 31.657 32.500 -0.032 0.000 0.832 232 K HN 0.214 nan 8.250 nan 0.000 0.353 233 A N 1.706 124.528 122.820 0.002 0.000 3.157 233 A HA 0.259 4.579 4.320 -0.000 0.000 0.276 233 A C -0.327 177.264 177.584 0.011 0.000 1.524 233 A CA -0.032 52.009 52.037 0.007 0.000 1.236 233 A CB -0.076 18.930 19.000 0.010 0.000 1.173 233 A HN 0.546 nan 8.150 nan 0.000 0.595 234 S N 0.867 116.572 115.700 0.009 0.000 2.815 234 S HA 0.031 4.501 4.470 -0.000 0.000 0.307 234 S C -0.993 173.614 174.600 0.012 0.000 0.710 234 S CA -0.729 57.479 58.200 0.013 0.000 0.706 234 S CB -0.126 63.086 63.200 0.019 0.000 0.933 234 S HN 0.802 nan 8.310 nan 0.000 0.561 235 N N 3.660 122.368 118.700 0.013 0.000 2.366 235 N HA 0.278 5.017 4.740 -0.000 0.000 0.277 235 N C -0.072 175.451 175.510 0.023 0.000 1.275 235 N CA 0.940 53.999 53.050 0.014 0.000 0.964 235 N CB 0.336 38.831 38.487 0.013 0.000 1.167 235 N HN 1.229 nan 8.380 nan 0.000 0.568 236 N N -0.037 118.681 118.700 0.029 0.000 2.573 236 N HA -0.090 4.650 4.740 -0.000 0.000 0.275 236 N C -2.839 172.699 175.510 0.047 0.000 1.208 236 N CA -0.010 53.067 53.050 0.044 0.000 0.688 236 N CB -0.968 37.543 38.487 0.040 0.000 0.882 236 N HN 0.472 nan 8.380 nan 0.000 0.548 237 P HA 0.547 nan 4.420 nan 0.000 0.314 237 P C -2.477 174.870 177.300 0.079 0.000 1.306 237 P CA -0.951 62.172 63.100 0.038 0.000 0.782 237 P CB 0.144 31.843 31.700 -0.003 0.000 1.337 238 P HA 0.067 nan 4.420 nan 0.000 0.271 238 P C -0.502 176.929 177.300 0.217 0.000 1.233 238 P CA -0.034 63.166 63.100 0.167 0.000 0.789 238 P CB 0.193 32.006 31.700 0.188 0.000 0.951 239 F N 1.813 121.832 119.950 0.114 0.000 2.472 239 F HA 0.179 4.705 4.527 -0.000 0.000 0.364 239 F C -0.283 175.610 175.800 0.155 0.000 1.090 239 F CA -0.444 57.620 58.000 0.107 0.000 1.188 239 F CB 0.185 39.231 39.000 0.078 0.000 1.105 239 F HN -0.035 nan 8.300 nan 0.000 0.536 240 V N 8.429 128.113 119.914 -0.383 0.000 2.488 240 V HA 0.151 4.271 4.120 -0.000 0.000 0.277 240 V C 0.487 176.270 176.094 -0.518 0.000 1.046 240 V CA -0.449 61.732 62.300 -0.199 0.000 0.986 240 V CB 0.930 32.785 31.823 0.052 0.000 0.989 240 V HN 0.556 nan 8.190 nan 0.000 0.475 241 I N 6.326 126.734 120.570 -0.270 0.000 2.307 241 I HA 0.303 4.473 4.170 -0.000 0.000 0.287 241 I C 0.710 176.652 176.117 -0.293 0.000 1.054 241 I CA -0.188 60.917 61.300 -0.325 0.000 1.218 241 I CB 0.387 38.335 38.000 -0.087 0.000 1.398 241 I HN 0.950 nan 8.210 nan 0.000 0.475 242 H N 2.107 120.908 119.070 -0.447 0.000 3.170 242 H HA 0.339 4.894 4.556 -0.000 0.000 0.264 242 H C -0.712 174.117 175.328 -0.832 0.000 1.113 242 H CA -0.607 55.166 56.048 -0.459 0.000 1.194 242 H CB 0.255 29.909 29.762 -0.180 0.000 1.553 242 H HN 0.525 nan 8.280 nan 0.000 0.538 243 D N -1.184 118.544 120.400 -1.121 0.000 2.602 243 D HA 0.169 4.809 4.640 -0.000 0.000 0.236 243 D C 0.536 176.467 176.300 -0.615 0.000 1.209 243 D CA -0.986 52.569 54.000 -0.742 0.000 0.831 243 D CB 1.092 41.717 40.800 -0.293 0.000 1.478 243 D HN -0.100 nan 8.370 nan 0.000 0.438 244 M N 0.397 119.856 119.600 -0.236 0.000 2.337 244 M HA -0.119 4.361 4.480 -0.000 0.000 0.261 244 M C 1.681 177.941 176.300 -0.067 0.000 1.067 244 M CA 1.538 56.806 55.300 -0.054 0.000 1.074 244 M CB -0.448 32.195 32.600 0.072 0.000 1.395 244 M HN 0.707 nan 8.290 nan 0.000 0.431 245 E N -0.540 119.596 120.200 -0.107 0.000 2.005 245 E HA -0.195 4.155 4.350 -0.000 0.000 0.191 245 E C 1.802 178.372 176.600 -0.050 0.000 0.987 245 E CA 2.045 58.411 56.400 -0.058 0.000 0.814 245 E CB -0.208 29.460 29.700 -0.053 0.000 0.772 245 E HN 0.559 nan 8.360 nan 0.000 0.453 246 T N 0.928 115.405 114.554 -0.130 0.000 2.685 246 T HA -0.259 4.091 4.350 -0.000 0.000 0.268 246 T C 2.017 176.753 174.700 0.060 0.000 1.034 246 T CA 1.555 63.642 62.100 -0.022 0.000 1.149 246 T CB -0.677 67.943 68.868 -0.413 0.000 0.860 246 T HN 0.246 nan 8.240 nan 0.000 0.449 247 L N 0.608 121.768 121.223 -0.105 0.000 2.187 247 L HA 0.009 4.349 4.340 -0.000 0.000 0.213 247 L C 2.439 179.357 176.870 0.080 0.000 1.100 247 L CA 0.907 55.748 54.840 0.001 0.000 0.765 247 L CB -1.095 40.964 42.059 -0.000 0.000 0.904 247 L HN 0.470 nan 8.230 nan 0.000 0.437 248 C N -0.801 118.532 119.300 0.055 0.000 2.543 248 C HA -0.044 4.415 4.460 -0.000 0.000 0.281 248 C C 2.666 177.686 174.990 0.050 0.000 1.276 248 C CA 0.772 59.822 59.018 0.053 0.000 1.700 248 C CB -0.610 27.151 27.740 0.033 0.000 2.093 248 C HN 0.582 nan 8.230 nan 0.000 0.488 249 M N 1.153 120.784 119.600 0.052 0.000 2.327 249 M HA -0.215 4.265 4.480 -0.000 0.000 0.258 249 M C 1.983 178.248 176.300 -0.058 0.000 1.079 249 M CA 1.822 57.117 55.300 -0.009 0.000 1.056 249 M CB -0.601 31.998 32.600 -0.002 0.000 1.387 249 M HN 0.569 nan 8.290 nan 0.000 0.423 250 A N 1.241 124.101 122.820 0.066 0.000 2.028 250 A HA -0.088 4.232 4.320 -0.000 0.000 0.213 250 A C 1.719 179.337 177.584 0.056 0.000 1.486 250 A CA 1.115 53.201 52.037 0.082 0.000 0.597 250 A CB -0.824 18.319 19.000 0.239 0.000 1.089 250 A HN 0.466 nan 8.150 nan 0.000 0.489 251 E N 0.876 121.129 120.200 0.089 0.000 2.394 251 E HA -0.225 4.125 4.350 -0.000 0.000 0.202 251 E C 1.472 178.102 176.600 0.050 0.000 1.029 251 E CA 1.572 58.020 56.400 0.079 0.000 0.855 251 E CB -0.469 29.289 29.700 0.097 0.000 0.770 251 E HN 0.694 nan 8.360 nan 0.000 0.527 252 K N 0.641 121.060 120.400 0.031 0.000 2.001 252 K HA -0.127 4.193 4.320 -0.000 0.000 0.208 252 K C 1.930 178.531 176.600 0.001 0.000 1.048 252 K CA 1.923 58.217 56.287 0.012 0.000 0.932 252 K CB -0.245 32.255 32.500 0.000 0.000 0.715 252 K HN 0.373 nan 8.250 nan 0.000 0.437 253 T N -0.112 114.433 114.554 -0.015 0.000 2.995 253 T HA -0.059 4.290 4.350 -0.000 0.000 0.269 253 T C 1.764 176.466 174.700 0.003 0.000 1.091 253 T CA 0.364 62.450 62.100 -0.022 0.000 1.128 253 T CB -0.086 68.748 68.868 -0.058 0.000 0.891 253 T HN -0.024 nan 8.240 nan 0.000 0.492 254 L N 1.795 123.033 121.223 0.026 0.000 1.921 254 L HA 0.085 4.425 4.340 -0.000 0.000 0.219 254 L C 1.207 178.104 176.870 0.045 0.000 1.081 254 L CA 1.097 55.968 54.840 0.052 0.000 0.771 254 L CB -0.965 41.140 42.059 0.077 0.000 0.888 254 L HN 0.155 nan 8.230 nan 0.000 0.433 255 V N 1.402 121.346 119.914 0.050 0.000 2.400 255 V HA 0.123 4.243 4.120 -0.000 0.000 0.263 255 V C 0.799 176.906 176.094 0.023 0.000 1.026 255 V CA 0.036 62.362 62.300 0.044 0.000 1.077 255 V CB -0.331 31.520 31.823 0.047 0.000 1.054 255 V HN 0.414 nan 8.190 nan 0.000 0.477 256 A N 5.713 128.543 122.820 0.016 0.000 3.048 256 A HA 0.350 4.670 4.320 -0.000 0.000 0.264 256 A C 1.131 178.718 177.584 0.005 0.000 1.796 256 A CA 0.144 52.184 52.037 0.005 0.000 1.445 256 A CB -0.463 18.537 19.000 0.000 0.000 1.074 256 A HN 0.908 nan 8.150 nan 0.000 0.621 257 K N 0.634 121.037 120.400 0.005 0.000 2.313 257 K HA 0.087 4.407 4.320 -0.000 0.000 0.159 257 K C 0.010 176.610 176.600 -0.000 0.000 1.815 257 K CA -0.013 56.276 56.287 0.003 0.000 1.013 257 K CB -0.300 32.205 32.500 0.007 0.000 1.728 257 K HN 0.478 nan 8.250 nan 0.000 0.502 258 L N 0.922 122.144 121.223 -0.001 0.000 2.307 258 L HA 0.076 4.416 4.340 -0.000 0.000 0.211 258 L C 2.102 178.968 176.870 -0.007 0.000 1.099 258 L CA 0.440 55.275 54.840 -0.008 0.000 0.816 258 L CB 0.044 42.097 42.059 -0.010 0.000 0.952 258 L HN -0.000 nan 8.230 nan 0.000 0.455 259 V N 0.673 120.584 119.914 -0.005 0.000 2.515 259 V HA -0.116 4.004 4.120 -0.000 0.000 0.250 259 V C 1.873 177.964 176.094 -0.005 0.000 1.058 259 V CA 1.552 63.849 62.300 -0.005 0.000 1.064 259 V CB -0.088 31.732 31.823 -0.006 0.000 0.675 259 V HN 0.408 nan 8.190 nan 0.000 0.461 260 A N -0.564 122.253 122.820 -0.005 0.000 2.929 260 A HA 0.330 4.650 4.320 -0.000 0.000 0.279 260 A C 0.893 178.474 177.584 -0.004 0.000 1.418 260 A CA 0.350 52.385 52.037 -0.004 0.000 1.035 260 A CB -0.543 18.455 19.000 -0.003 0.000 1.047 260 A HN 0.626 nan 8.150 nan 0.000 0.609 261 N N -1.017 117.679 118.700 -0.006 0.000 2.919 261 N HA 0.314 5.054 4.740 -0.000 0.000 0.263 261 N C 0.813 176.318 175.510 -0.008 0.000 0.913 261 N CA 0.967 54.012 53.050 -0.008 0.000 1.085 261 N CB 0.664 39.144 38.487 -0.013 0.000 1.553 261 N HN 0.545 nan 8.380 nan 0.000 0.932 262 G N 0.204 108.999 108.800 -0.010 0.000 2.665 262 G HA2 0.028 3.988 3.960 -0.000 0.000 0.220 262 G HA3 0.028 3.988 3.960 -0.000 0.000 0.220 262 G C -0.784 174.110 174.900 -0.011 0.000 1.002 262 G CA -0.453 44.642 45.100 -0.008 0.000 0.893 262 G HN 0.125 nan 8.290 nan 0.000 0.586 263 I N 2.216 122.778 120.570 -0.014 0.000 2.479 263 I HA 0.253 4.423 4.170 -0.000 0.000 0.279 263 I C 1.146 177.261 176.117 -0.004 0.000 1.102 263 I CA -0.552 60.738 61.300 -0.016 0.000 1.196 263 I CB 0.994 38.974 38.000 -0.033 0.000 1.427 263 I HN 0.267 nan 8.210 nan 0.000 0.503 264 Q N 2.851 122.653 119.800 0.002 0.000 2.214 264 Q HA 0.268 4.608 4.340 -0.000 0.000 0.229 264 Q C -0.207 175.802 176.000 0.016 0.000 0.835 264 Q CA 0.099 55.907 55.803 0.008 0.000 0.953 264 Q CB 1.517 30.259 28.738 0.006 0.000 1.131 264 Q HN 0.666 nan 8.270 nan 0.000 0.501 265 N N -0.206 118.505 118.700 0.017 0.000 4.937 265 N HA 0.144 4.884 4.740 -0.000 0.000 0.165 265 N C -1.944 173.581 175.510 0.025 0.000 1.017 265 N CA -0.026 53.041 53.050 0.027 0.000 1.167 265 N CB 1.375 39.877 38.487 0.026 0.000 1.558 265 N HN 0.032 nan 8.380 nan 0.000 0.908 266 K N 1.220 121.641 120.400 0.035 0.000 2.536 266 K HA 0.226 4.545 4.320 -0.000 0.000 0.269 266 K C -0.911 175.721 176.600 0.053 0.000 0.965 266 K CA -0.806 55.501 56.287 0.033 0.000 0.860 266 K CB 1.862 34.377 32.500 0.023 0.000 1.423 266 K HN 0.458 nan 8.250 nan 0.000 0.438 267 E N 1.150 121.381 120.200 0.052 0.000 3.131 267 E HA -0.197 4.153 4.350 -0.000 0.000 0.258 267 E C 0.655 177.316 176.600 0.102 0.000 0.901 267 E CA 0.306 56.746 56.400 0.067 0.000 0.964 267 E CB 0.091 29.825 29.700 0.057 0.000 0.903 267 E HN 0.685 nan 8.360 nan 0.000 0.537 268 A N 5.781 128.672 122.820 0.119 0.000 1.859 268 A HA -0.331 3.989 4.320 -0.000 0.000 0.218 268 A C 1.922 179.607 177.584 0.169 0.000 1.209 268 A CA 1.977 54.104 52.037 0.150 0.000 0.639 268 A CB -0.644 18.474 19.000 0.196 0.000 0.835 268 A HN 0.871 nan 8.150 nan 0.000 0.450 269 E N 0.218 120.534 120.200 0.194 0.000 2.476 269 E HA -0.175 4.175 4.350 -0.000 0.000 0.206 269 E C 1.546 178.289 176.600 0.239 0.000 1.079 269 E CA 1.476 58.012 56.400 0.227 0.000 0.891 269 E CB -0.882 29.116 29.700 0.496 0.000 0.821 269 E HN 0.449 nan 8.360 nan 0.000 0.572 270 V N 0.476 120.526 119.914 0.226 0.000 2.575 270 V HA -0.064 4.056 4.120 -0.000 0.000 0.242 270 V C 2.340 178.558 176.094 0.206 0.000 1.045 270 V CA 1.274 63.714 62.300 0.232 0.000 1.065 270 V CB -0.343 31.572 31.823 0.154 0.000 0.717 270 V HN 0.118 nan 8.190 nan 0.000 0.467 271 R N 0.367 120.962 120.500 0.158 0.000 2.092 271 R HA 0.096 4.435 4.340 -0.000 0.000 0.231 271 R C 1.518 177.919 176.300 0.168 0.000 1.119 271 R CA 1.191 57.375 56.100 0.139 0.000 0.970 271 R CB -0.203 30.166 30.300 0.115 0.000 0.864 271 R HN 0.403 nan 8.270 nan 0.000 0.440 272 I N 0.413 121.087 120.570 0.173 0.000 3.838 272 I HA 0.049 4.219 4.170 -0.000 0.000 0.320 272 I C 0.074 176.308 176.117 0.196 0.000 1.429 272 I CA 0.206 61.600 61.300 0.156 0.000 1.223 272 I CB 0.265 38.342 38.000 0.127 0.000 1.147 272 I HN 0.129 nan 8.210 nan 0.000 0.410 273 F N -0.300 119.662 119.950 0.019 0.000 3.087 273 F HA 0.176 4.703 4.527 -0.000 0.000 0.371 273 F C 1.178 177.000 175.800 0.035 0.000 1.144 273 F CA -0.079 57.905 58.000 -0.026 0.000 1.030 273 F CB 0.145 39.090 39.000 -0.092 0.000 1.366 273 F HN 0.073 nan 8.300 nan 0.000 0.522 274 H N -1.660 117.361 119.070 -0.081 0.000 3.205 274 H HA 0.300 4.856 4.556 -0.000 0.000 0.252 274 H C 0.643 175.930 175.328 -0.067 0.000 1.015 274 H CA 0.951 56.916 56.048 -0.138 0.000 1.192 274 H CB 0.567 30.294 29.762 -0.060 0.000 1.474 274 H HN 0.239 nan 8.280 nan 0.000 0.484 275 C N 0.196 119.547 119.300 0.084 0.000 3.000 275 C HA 0.269 4.729 4.460 -0.000 0.000 0.286 275 C C 2.038 177.044 174.990 0.028 0.000 1.343 275 C CA -0.181 58.880 59.018 0.072 0.000 1.742 275 C CB -1.362 26.451 27.740 0.121 0.000 2.200 275 C HN 0.654 nan 8.230 nan 0.000 0.621 276 C N 0.558 119.855 119.300 -0.004 0.000 3.070 276 C HA 0.143 4.603 4.460 -0.000 0.000 0.280 276 C C 2.154 177.107 174.990 -0.061 0.000 1.264 276 C CA 0.427 59.448 59.018 0.004 0.000 1.690 276 C CB -0.784 27.003 27.740 0.080 0.000 2.049 276 C HN 0.618 nan 8.230 nan 0.000 0.636 277 Q N -1.403 118.310 119.800 -0.144 0.000 2.317 277 Q HA 0.107 4.447 4.340 -0.000 0.000 0.220 277 Q C 1.603 177.519 176.000 -0.141 0.000 0.873 277 Q CA 0.541 56.225 55.803 -0.198 0.000 0.936 277 Q CB 0.100 28.611 28.738 -0.378 0.000 1.105 277 Q HN 0.626 nan 8.270 nan 0.000 0.520 278 C N 1.121 120.362 119.300 -0.099 0.000 2.613 278 C HA 0.127 4.587 4.460 -0.000 0.000 0.273 278 C C 1.107 176.086 174.990 -0.018 0.000 1.304 278 C CA 0.304 59.303 59.018 -0.033 0.000 1.702 278 C CB -0.676 27.076 27.740 0.019 0.000 1.792 278 C HN 0.282 nan 8.230 nan 0.000 0.588 279 T N -1.159 113.364 114.554 -0.052 0.000 3.823 279 T HA 0.184 4.534 4.350 -0.000 0.000 0.261 279 T C 0.572 175.233 174.700 -0.065 0.000 0.983 279 T CA 0.239 62.294 62.100 -0.075 0.000 1.151 279 T CB 0.445 69.260 68.868 -0.089 0.000 1.062 279 T HN 0.324 nan 8.240 nan 0.000 0.542 280 S N -0.134 115.538 115.700 -0.048 0.000 5.058 280 S HA 0.149 4.619 4.470 -0.000 0.000 0.145 280 S C 1.759 176.351 174.600 -0.013 0.000 1.005 280 S CA 0.154 58.334 58.200 -0.034 0.000 1.316 280 S CB -0.278 62.901 63.200 -0.035 0.000 2.001 280 S HN 0.101 nan 8.310 nan 0.000 0.729 281 V N 3.522 123.434 119.914 -0.004 0.000 2.736 281 V HA -0.144 3.976 4.120 -0.000 0.000 0.262 281 V C 2.446 178.551 176.094 0.019 0.000 1.114 281 V CA 2.251 64.564 62.300 0.020 0.000 1.133 281 V CB -0.583 31.272 31.823 0.053 0.000 0.703 281 V HN 0.444 nan 8.190 nan 0.000 0.495 282 E N 0.007 120.215 120.200 0.013 0.000 2.042 282 E HA -0.108 4.241 4.350 -0.000 0.000 0.189 282 E C 2.330 178.940 176.600 0.016 0.000 0.974 282 E CA 1.593 58.008 56.400 0.025 0.000 0.806 282 E CB -0.379 29.346 29.700 0.041 0.000 0.769 282 E HN 0.529 nan 8.360 nan 0.000 0.451 283 T N 0.636 115.191 114.554 0.002 0.000 3.007 283 T HA -0.042 4.308 4.350 -0.000 0.000 0.270 283 T C 1.721 176.437 174.700 0.028 0.000 1.107 283 T CA 0.743 62.853 62.100 0.017 0.000 1.118 283 T CB 0.060 68.913 68.868 -0.026 0.000 0.889 283 T HN -0.040 nan 8.240 nan 0.000 0.506 284 V N 1.385 121.300 119.914 0.002 0.000 3.129 284 V HA -0.050 4.070 4.120 -0.000 0.000 0.259 284 V C 2.471 178.559 176.094 -0.010 0.000 1.116 284 V CA 1.408 63.700 62.300 -0.012 0.000 1.127 284 V CB -0.540 31.267 31.823 -0.026 0.000 0.742 284 V HN 0.521 nan 8.190 nan 0.000 0.474 285 T N -0.755 113.793 114.554 -0.010 0.000 2.976 285 T HA -0.038 4.312 4.350 -0.000 0.000 0.257 285 T C 1.720 176.381 174.700 -0.065 0.000 1.051 285 T CA 0.728 62.812 62.100 -0.027 0.000 1.141 285 T CB 0.001 68.859 68.868 -0.017 0.000 0.881 285 T HN 0.516 nan 8.240 nan 0.000 0.461 286 E N 1.330 121.483 120.200 -0.079 0.000 2.051 286 E HA -0.035 4.315 4.350 -0.000 0.000 0.192 286 E C 2.141 178.580 176.600 -0.269 0.000 0.991 286 E CA 0.813 57.073 56.400 -0.235 0.000 0.799 286 E CB -0.320 29.247 29.700 -0.222 0.000 0.748 286 E HN 0.363 nan 8.360 nan 0.000 0.449 287 L N 0.818 122.043 121.223 0.003 0.000 2.131 287 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 287 L C 2.376 179.272 176.870 0.044 0.000 1.092 287 L CA 1.096 56.036 54.840 0.167 0.000 0.759 287 L CB -0.313 41.848 42.059 0.171 0.000 0.903 287 L HN 0.208 nan 8.230 nan 0.000 0.435 288 T N -1.599 112.932 114.554 -0.038 0.000 2.942 288 T HA -0.087 4.263 4.350 -0.000 0.000 0.265 288 T C 1.729 176.360 174.700 -0.116 0.000 1.062 288 T CA 0.647 62.702 62.100 -0.075 0.000 1.139 288 T CB 0.030 68.879 68.868 -0.033 0.000 0.883 288 T HN 0.244 nan 8.240 nan 0.000 0.468 289 E N 0.841 120.975 120.200 -0.110 0.000 2.107 289 E HA -0.018 4.332 4.350 -0.000 0.000 0.191 289 E C 1.827 178.353 176.600 -0.123 0.000 0.982 289 E CA 0.646 56.975 56.400 -0.118 0.000 0.809 289 E CB -0.344 29.273 29.700 -0.138 0.000 0.756 289 E HN 0.508 nan 8.360 nan 0.000 0.459 290 F N 1.581 121.347 119.950 -0.306 0.000 2.186 290 F HA -0.068 4.459 4.527 -0.000 0.000 0.299 290 F C 2.095 177.762 175.800 -0.221 0.000 1.090 290 F CA 1.267 59.113 58.000 -0.256 0.000 1.307 290 F CB -0.283 38.567 39.000 -0.249 0.000 1.019 290 F HN -0.052 nan 8.300 nan 0.000 0.489 291 A N 0.622 123.096 122.820 -0.576 0.000 1.874 291 A HA -0.108 4.211 4.320 -0.000 0.000 0.214 291 A C 2.220 179.257 177.584 -0.912 0.000 1.189 291 A CA 1.240 52.624 52.037 -1.089 0.000 0.615 291 A CB -0.649 17.478 19.000 -1.455 0.000 0.830 291 A HN 0.365 nan 8.150 nan 0.000 0.443 292 K N -0.043 120.094 120.400 -0.438 0.000 2.362 292 K HA -0.127 4.193 4.320 -0.000 0.000 0.202 292 K C 1.986 178.561 176.600 -0.041 0.000 1.045 292 K CA 0.950 57.231 56.287 -0.010 0.000 0.936 292 K CB -0.243 32.270 32.500 0.022 0.000 0.747 292 K HN 0.498 nan 8.250 nan 0.000 0.467 293 A N 1.549 124.263 122.820 -0.176 0.000 1.887 293 A HA 0.057 4.377 4.320 -0.000 0.000 0.212 293 A C 1.038 178.542 177.584 -0.133 0.000 1.198 293 A CA -0.040 51.923 52.037 -0.123 0.000 0.628 293 A CB -0.194 18.741 19.000 -0.109 0.000 0.847 293 A HN 0.152 nan 8.150 nan 0.000 0.449 294 I N 1.856 122.247 120.570 -0.297 0.000 3.114 294 I HA -0.068 4.102 4.170 -0.000 0.000 0.320 294 I C -2.215 173.891 176.117 -0.018 0.000 1.230 294 I CA -0.822 60.355 61.300 -0.204 0.000 1.440 294 I CB -0.037 37.792 38.000 -0.284 0.000 1.334 294 I HN 0.122 nan 8.210 nan 0.000 0.532 295 P HA -0.089 nan 4.420 nan 0.000 0.259 295 P C 0.916 178.257 177.300 0.070 0.000 1.163 295 P CA 1.216 64.341 63.100 0.043 0.000 0.760 295 P CB 0.468 32.194 31.700 0.042 0.000 0.762 296 G N 2.684 111.525 108.800 0.069 0.000 2.253 296 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.251 296 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.251 296 G C 0.875 175.814 174.900 0.065 0.000 0.998 296 G CA 0.186 45.323 45.100 0.062 0.000 0.621 296 G HN 0.510 nan 8.290 nan 0.000 0.524 297 F N 2.143 122.069 119.950 -0.040 0.000 2.365 297 F HA 0.352 4.879 4.527 -0.000 0.000 0.300 297 F C 2.428 178.199 175.800 -0.047 0.000 1.090 297 F CA 1.990 59.959 58.000 -0.052 0.000 1.408 297 F CB 0.007 38.956 39.000 -0.084 0.000 1.060 297 F HN 0.340 nan 8.300 nan 0.000 0.534 298 A N -0.426 122.443 122.820 0.081 0.000 2.291 298 A HA 0.092 4.412 4.320 -0.000 0.000 0.220 298 A C 1.361 178.911 177.584 -0.057 0.000 1.262 298 A CA 0.500 52.547 52.037 0.017 0.000 0.867 298 A CB -0.934 18.095 19.000 0.049 0.000 0.888 298 A HN 0.581 nan 8.150 nan 0.000 0.487 299 N N -0.718 117.919 118.700 -0.104 0.000 2.513 299 N HA 0.172 4.911 4.740 -0.000 0.000 0.196 299 N C -0.529 174.885 175.510 -0.160 0.000 1.041 299 N CA -0.433 52.560 53.050 -0.096 0.000 0.916 299 N CB -0.157 38.297 38.487 -0.055 0.000 1.172 299 N HN 0.295 nan 8.380 nan 0.000 0.444 300 L N 2.420 123.496 121.223 -0.245 0.000 2.749 300 L HA -0.148 4.192 4.340 -0.000 0.000 0.313 300 L C 0.357 177.081 176.870 -0.245 0.000 1.251 300 L CA 0.566 55.225 54.840 -0.302 0.000 0.867 300 L CB -0.316 41.484 42.059 -0.432 0.000 1.122 300 L HN 0.230 nan 8.230 nan 0.000 0.513 301 D N 1.455 121.725 120.400 -0.217 0.000 2.487 301 D HA -0.036 4.604 4.640 -0.000 0.000 0.243 301 D C 1.045 177.256 176.300 -0.148 0.000 1.154 301 D CA -0.030 53.877 54.000 -0.154 0.000 0.876 301 D CB 0.621 41.342 40.800 -0.131 0.000 1.161 301 D HN 0.481 nan 8.370 nan 0.000 0.478 302 L N 4.467 125.622 121.223 -0.114 0.000 2.123 302 L HA -0.291 4.049 4.340 -0.000 0.000 0.217 302 L C 1.828 178.646 176.870 -0.086 0.000 1.081 302 L CA 1.806 56.589 54.840 -0.095 0.000 0.772 302 L CB -0.404 41.619 42.059 -0.059 0.000 0.890 302 L HN 0.600 nan 8.230 nan 0.000 0.437 303 N N -1.172 117.482 118.700 -0.077 0.000 2.250 303 N HA -0.150 4.589 4.740 -0.000 0.000 0.181 303 N C 1.268 176.740 175.510 -0.065 0.000 1.017 303 N CA 1.157 54.172 53.050 -0.058 0.000 0.866 303 N CB -0.019 38.442 38.487 -0.043 0.000 0.985 303 N HN 0.439 nan 8.380 nan 0.000 0.429 304 D N 1.238 121.578 120.400 -0.100 0.000 2.218 304 D HA -0.119 4.521 4.640 -0.000 0.000 0.204 304 D C 1.836 178.063 176.300 -0.122 0.000 0.976 304 D CA 0.840 54.777 54.000 -0.105 0.000 0.853 304 D CB 0.137 40.843 40.800 -0.156 0.000 0.939 304 D HN 0.409 nan 8.370 nan 0.000 0.481 305 Q N 0.224 119.913 119.800 -0.185 0.000 1.942 305 Q HA -0.102 4.237 4.340 -0.000 0.000 0.203 305 Q C 2.450 178.459 176.000 0.015 0.000 0.987 305 Q CA 0.927 56.615 55.803 -0.193 0.000 0.844 305 Q CB -0.281 28.316 28.738 -0.235 0.000 0.911 305 Q HN 0.082 nan 8.270 nan 0.000 0.423 306 V N 1.243 121.158 119.914 0.003 0.000 2.418 306 V HA -0.346 3.774 4.120 -0.000 0.000 0.258 306 V C 2.201 178.293 176.094 -0.005 0.000 1.088 306 V CA 2.323 64.627 62.300 0.007 0.000 1.091 306 V CB -1.014 30.799 31.823 -0.017 0.000 0.669 306 V HN 0.524 nan 8.190 nan 0.000 0.461 307 T N -0.314 114.249 114.554 0.016 0.000 2.812 307 T HA -0.019 4.331 4.350 -0.000 0.000 0.264 307 T C 1.853 176.645 174.700 0.153 0.000 1.042 307 T CA 1.262 63.403 62.100 0.068 0.000 1.140 307 T CB -0.202 68.734 68.868 0.114 0.000 0.870 307 T HN 0.324 nan 8.240 nan 0.000 0.445 308 L N 0.447 121.750 121.223 0.133 0.000 2.017 308 L HA 0.005 4.345 4.340 -0.000 0.000 0.208 308 L C 2.454 179.415 176.870 0.152 0.000 1.073 308 L CA 1.213 56.156 54.840 0.171 0.000 0.745 308 L CB -0.490 41.687 42.059 0.196 0.000 0.894 308 L HN 0.235 nan 8.230 nan 0.000 0.432 309 L N 0.200 121.504 121.223 0.135 0.000 2.376 309 L HA -0.140 4.200 4.340 -0.000 0.000 0.219 309 L C 2.573 179.404 176.870 -0.065 0.000 1.133 309 L CA 0.783 55.655 54.840 0.053 0.000 0.816 309 L CB -0.218 41.888 42.059 0.079 0.000 0.933 309 L HN 0.365 nan 8.230 nan 0.000 0.449 310 K N -1.684 118.650 120.400 -0.109 0.000 2.352 310 K HA -0.086 4.234 4.320 -0.000 0.000 0.194 310 K C 1.522 177.919 176.600 -0.338 0.000 1.038 310 K CA 0.442 56.571 56.287 -0.263 0.000 1.023 310 K CB 0.098 32.419 32.500 -0.298 0.000 0.840 310 K HN 0.089 nan 8.250 nan 0.000 0.519 311 Y N 1.619 121.866 120.300 -0.089 0.000 2.190 311 Y HA 0.204 4.754 4.550 -0.000 0.000 0.290 311 Y C 2.183 178.036 175.900 -0.078 0.000 1.115 311 Y CA 1.493 59.558 58.100 -0.060 0.000 1.107 311 Y CB -0.334 38.116 38.460 -0.017 0.000 1.033 311 Y HN 0.163 nan 8.280 nan 0.000 0.502 312 G N -0.497 108.372 108.800 0.114 0.000 3.639 312 G HA2 0.243 4.203 3.960 -0.000 0.000 0.279 312 G HA3 0.243 4.203 3.960 -0.000 0.000 0.279 312 G C 0.798 175.663 174.900 -0.058 0.000 1.312 312 G CA 0.252 45.369 45.100 0.028 0.000 1.355 312 G HN 0.282 nan 8.290 nan 0.000 0.595 313 V N -0.544 119.265 119.914 -0.175 0.000 3.125 313 V HA 0.135 4.254 4.120 -0.000 0.000 0.249 313 V C 1.783 177.726 176.094 -0.251 0.000 1.113 313 V CA 0.789 62.945 62.300 -0.240 0.000 1.106 313 V CB -0.283 31.323 31.823 -0.362 0.000 0.768 313 V HN 0.451 nan 8.190 nan 0.000 0.468 314 Y N 1.187 121.396 120.300 -0.153 0.000 2.420 314 Y HA 0.099 4.649 4.550 -0.000 0.000 0.292 314 Y C 2.441 178.150 175.900 -0.318 0.000 1.119 314 Y CA 0.914 58.830 58.100 -0.307 0.000 1.229 314 Y CB -0.387 37.986 38.460 -0.145 0.000 1.026 314 Y HN 0.416 nan 8.280 nan 0.000 0.554 315 E N -0.131 120.067 120.200 -0.004 0.000 2.106 315 E HA -0.115 4.235 4.350 -0.000 0.000 0.192 315 E C 2.253 178.770 176.600 -0.137 0.000 0.984 315 E CA 0.996 57.367 56.400 -0.048 0.000 0.806 315 E CB -0.241 29.429 29.700 -0.050 0.000 0.750 315 E HN 0.368 nan 8.360 nan 0.000 0.458 316 A N 1.060 123.795 122.820 -0.142 0.000 2.119 316 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 316 A C 2.056 179.519 177.584 -0.201 0.000 1.153 316 A CA 0.601 52.553 52.037 -0.141 0.000 0.692 316 A CB -0.309 18.643 19.000 -0.080 0.000 0.799 316 A HN 0.131 nan 8.150 nan 0.000 0.458 317 I N -2.132 118.256 120.570 -0.303 0.000 2.703 317 I HA -0.043 4.127 4.170 -0.000 0.000 0.259 317 I C 1.336 177.188 176.117 -0.442 0.000 1.151 317 I CA 0.841 61.892 61.300 -0.415 0.000 1.470 317 I CB -0.231 37.433 38.000 -0.560 0.000 1.112 317 I HN 0.233 nan 8.210 nan 0.000 0.437 318 F N 1.130 120.951 119.950 -0.215 0.000 2.789 318 F HA 0.182 4.709 4.527 -0.000 0.000 0.300 318 F C 2.294 177.881 175.800 -0.354 0.000 1.132 318 F CA 0.291 58.105 58.000 -0.311 0.000 1.404 318 F CB -0.842 37.914 39.000 -0.406 0.000 1.114 318 F HN -0.053 nan 8.300 nan 0.000 0.584 319 A N 0.095 122.817 122.820 -0.163 0.000 1.844 319 A HA -0.051 4.269 4.320 -0.000 0.000 0.212 319 A C 2.161 179.697 177.584 -0.080 0.000 1.221 319 A CA 0.893 52.820 52.037 -0.183 0.000 0.607 319 A CB -0.544 18.442 19.000 -0.024 0.000 0.878 319 A HN 0.205 nan 8.150 nan 0.000 0.451 320 M N -0.710 118.846 119.600 -0.073 0.000 2.374 320 M HA -0.034 4.446 4.480 -0.000 0.000 0.264 320 M C 1.877 178.143 176.300 -0.057 0.000 1.067 320 M CA 0.798 56.057 55.300 -0.068 0.000 1.103 320 M CB -0.373 32.091 32.600 -0.226 0.000 1.402 320 M HN 0.370 nan 8.290 nan 0.000 0.444 321 L N -0.127 121.055 121.223 -0.068 0.000 2.456 321 L HA -0.076 4.264 4.340 -0.000 0.000 0.224 321 L C 2.174 179.038 176.870 -0.010 0.000 1.148 321 L CA 1.320 56.132 54.840 -0.047 0.000 0.825 321 L CB -0.255 41.801 42.059 -0.006 0.000 0.937 321 L HN 0.121 nan 8.230 nan 0.000 0.450 322 S N -1.782 113.947 115.700 0.048 0.000 2.446 322 S HA -0.038 4.432 4.470 -0.000 0.000 0.225 322 S C 1.859 176.535 174.600 0.126 0.000 1.016 322 S CA 0.924 59.192 58.200 0.113 0.000 0.943 322 S CB 0.004 63.349 63.200 0.242 0.000 0.786 322 S HN 0.495 nan 8.310 nan 0.000 0.508 323 S N 1.456 117.224 115.700 0.113 0.000 2.537 323 S HA -0.034 4.436 4.470 -0.000 0.000 0.240 323 S C 1.397 176.055 174.600 0.096 0.000 0.981 323 S CA 0.952 59.219 58.200 0.113 0.000 0.948 323 S CB -0.181 63.081 63.200 0.104 0.000 0.759 323 S HN 0.580 nan 8.310 nan 0.000 0.531 324 V N -2.411 117.551 119.914 0.080 0.000 3.159 324 V HA 0.501 4.621 4.120 -0.000 0.000 0.333 324 V C -0.195 175.980 176.094 0.135 0.000 1.424 324 V CA -0.369 61.989 62.300 0.096 0.000 1.125 324 V CB -0.720 31.136 31.823 0.055 0.000 1.075 324 V HN 0.243 nan 8.190 nan 0.000 0.482 325 M N 2.278 121.962 119.600 0.139 0.000 2.690 325 M HA 0.687 5.166 4.480 -0.000 0.000 0.302 325 M C -0.607 175.857 176.300 0.274 0.000 1.234 325 M CA -0.424 55.004 55.300 0.213 0.000 0.853 325 M CB 2.375 35.009 32.600 0.056 0.000 1.748 325 M HN 0.443 nan 8.290 nan 0.000 0.469 326 N N -0.419 118.508 118.700 0.378 0.000 3.418 326 N HA 0.331 5.071 4.740 -0.000 0.000 0.316 326 N C -0.555 175.133 175.510 0.296 0.000 1.601 326 N CA -1.073 52.147 53.050 0.283 0.000 0.805 326 N CB 0.367 38.990 38.487 0.227 0.000 1.873 326 N HN 0.621 nan 8.380 nan 0.000 0.615 327 K N -1.508 118.997 120.400 0.174 0.000 2.439 327 K HA 0.052 4.371 4.320 -0.000 0.000 0.197 327 K C -0.497 176.105 176.600 0.004 0.000 1.041 327 K CA 1.198 57.537 56.287 0.088 0.000 0.970 327 K CB -0.098 32.435 32.500 0.055 0.000 0.773 327 K HN 0.404 nan 8.250 nan 0.000 0.479 328 D N 0.366 120.824 120.400 0.097 0.000 2.454 328 D HA 0.154 4.793 4.640 -0.000 0.000 0.219 328 D C 0.669 177.012 176.300 0.071 0.000 1.081 328 D CA 0.694 54.742 54.000 0.080 0.000 0.867 328 D CB 1.308 42.217 40.800 0.183 0.000 1.054 328 D HN 0.397 nan 8.370 nan 0.000 0.500 329 G N 0.788 109.719 108.800 0.218 0.000 2.328 329 G HA2 0.417 4.377 3.960 -0.000 0.000 0.295 329 G HA3 0.417 4.377 3.960 -0.000 0.000 0.295 329 G C -1.478 173.531 174.900 0.182 0.000 1.413 329 G CA -0.731 44.358 45.100 -0.018 0.000 0.817 329 G HN 0.022 nan 8.290 nan 0.000 0.546 330 M N -0.216 119.354 119.600 -0.049 0.000 2.528 330 M HA 0.797 5.276 4.480 -0.000 0.000 0.321 330 M C -0.893 175.405 176.300 -0.004 0.000 1.153 330 M CA -0.953 54.377 55.300 0.049 0.000 0.951 330 M CB 2.103 34.680 32.600 -0.038 0.000 1.705 330 M HN 0.332 nan 8.290 nan 0.000 0.451 331 L N 3.735 125.074 121.223 0.194 0.000 2.410 331 L HA 0.444 4.784 4.340 -0.000 0.000 0.273 331 L C -0.003 176.918 176.870 0.084 0.000 1.144 331 L CA -0.647 54.323 54.840 0.216 0.000 0.863 331 L CB 0.846 43.032 42.059 0.211 0.000 1.140 331 L HN 0.710 nan 8.230 nan 0.000 0.463 332 V N 1.239 121.205 119.914 0.086 0.000 3.103 332 V HA 0.836 4.956 4.120 -0.000 0.000 0.318 332 V C 0.505 176.617 176.094 0.030 0.000 1.114 332 V CA -0.768 61.550 62.300 0.031 0.000 1.020 332 V CB 1.519 33.370 31.823 0.047 0.000 1.085 332 V HN 0.969 nan 8.190 nan 0.000 0.446 333 A N 1.539 124.325 122.820 -0.057 0.000 2.091 333 A HA -0.185 4.135 4.320 -0.000 0.000 0.270 333 A C 0.408 178.029 177.584 0.061 0.000 1.368 333 A CA 1.323 53.325 52.037 -0.059 0.000 0.745 333 A CB -2.506 16.588 19.000 0.157 0.000 1.173 333 A HN 2.223 nan 8.150 nan 0.000 0.322 334 Y N -2.438 117.896 120.300 0.058 0.000 4.705 334 Y HA -0.226 4.324 4.550 -0.000 0.000 0.226 334 Y C 2.061 178.001 175.900 0.067 0.000 1.039 334 Y CA 1.955 60.086 58.100 0.053 0.000 1.968 334 Y CB -1.654 36.831 38.460 0.042 0.000 1.614 334 Y HN 2.551 nan 8.280 nan 0.000 0.619 335 G N -0.975 107.911 108.800 0.143 0.000 2.141 335 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.231 335 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.231 335 G C 0.516 175.518 174.900 0.171 0.000 0.984 335 G CA 0.417 45.608 45.100 0.152 0.000 0.660 335 G HN 0.567 nan 8.290 nan 0.000 0.525 336 N N -0.045 118.769 118.700 0.192 0.000 2.405 336 N HA 0.381 5.121 4.740 -0.000 0.000 0.175 336 N C 1.292 176.938 175.510 0.226 0.000 1.051 336 N CA 0.933 54.094 53.050 0.186 0.000 0.899 336 N CB 0.368 38.959 38.487 0.173 0.000 1.000 336 N HN 0.654 nan 8.380 nan 0.000 0.451 337 G N -0.526 108.416 108.800 0.236 0.000 2.473 337 G HA2 0.568 4.528 3.960 -0.000 0.000 0.321 337 G HA3 0.568 4.528 3.960 -0.000 0.000 0.321 337 G C -1.702 173.373 174.900 0.291 0.000 1.200 337 G CA -0.541 44.725 45.100 0.277 0.000 0.963 337 G HN 0.145 nan 8.290 nan 0.000 0.483 338 F N 2.215 122.225 119.950 0.099 0.000 2.902 338 F HA 0.486 5.012 4.527 -0.000 0.000 0.368 338 F C -0.561 175.289 175.800 0.084 0.000 1.202 338 F CA -0.999 57.053 58.000 0.087 0.000 1.109 338 F CB 0.873 39.916 39.000 0.072 0.000 1.418 338 F HN 0.393 nan 8.300 nan 0.000 0.527 339 I N 5.660 126.063 120.570 -0.277 0.000 2.496 339 I HA 0.181 4.351 4.170 -0.000 0.000 0.285 339 I C 0.605 176.482 176.117 -0.400 0.000 1.080 339 I CA 0.017 61.210 61.300 -0.178 0.000 1.404 339 I CB 1.008 39.018 38.000 0.017 0.000 1.403 339 I HN 0.736 nan 8.210 nan 0.000 0.539 340 T N 4.409 118.867 114.554 -0.160 0.000 2.898 340 T HA 0.136 4.485 4.350 -0.000 0.000 0.301 340 T C 1.147 175.820 174.700 -0.046 0.000 1.049 340 T CA -0.275 61.753 62.100 -0.121 0.000 1.095 340 T CB 1.138 70.058 68.868 0.087 0.000 0.976 340 T HN 0.809 nan 8.240 nan 0.000 0.539 341 R N 0.939 121.338 120.500 -0.168 0.000 2.075 341 R HA -0.085 4.255 4.340 -0.000 0.000 0.232 341 R C 2.098 178.281 176.300 -0.195 0.000 1.126 341 R CA 1.009 56.887 56.100 -0.371 0.000 0.963 341 R CB -0.198 29.560 30.300 -0.905 0.000 0.858 341 R HN 0.765 nan 8.270 nan 0.000 0.435 342 E N 0.689 120.832 120.200 -0.096 0.000 2.007 342 E HA -0.251 4.098 4.350 -0.000 0.000 0.203 342 E C 1.574 178.195 176.600 0.035 0.000 1.020 342 E CA 1.444 57.830 56.400 -0.023 0.000 0.845 342 E CB -0.733 28.985 29.700 0.030 0.000 0.779 342 E HN 0.327 nan 8.360 nan 0.000 0.466 343 F N 1.107 121.047 119.950 -0.017 0.000 2.354 343 F HA -0.202 4.325 4.527 -0.000 0.000 0.300 343 F C 1.909 177.717 175.800 0.015 0.000 1.052 343 F CA 0.933 58.940 58.000 0.012 0.000 1.425 343 F CB -0.103 38.916 39.000 0.032 0.000 1.095 343 F HN -0.028 nan 8.300 nan 0.000 0.560 344 L N -0.045 121.009 121.223 -0.282 0.000 2.316 344 L HA -0.046 4.294 4.340 -0.000 0.000 0.207 344 L C 2.317 179.073 176.870 -0.189 0.000 1.070 344 L CA 0.948 55.593 54.840 -0.324 0.000 0.820 344 L CB -0.462 41.530 42.059 -0.110 0.000 0.992 344 L HN 0.053 nan 8.230 nan 0.000 0.466 345 K N 0.179 120.511 120.400 -0.114 0.000 2.555 345 K HA -0.013 4.307 4.320 -0.000 0.000 0.193 345 K C 0.668 177.229 176.600 -0.065 0.000 1.032 345 K CA 0.751 56.996 56.287 -0.070 0.000 1.004 345 K CB -0.024 32.440 32.500 -0.059 0.000 0.804 345 K HN 0.178 nan 8.250 nan 0.000 0.496 346 S N 1.066 116.711 115.700 -0.092 0.000 2.217 346 S HA 0.476 4.946 4.470 -0.000 0.000 0.168 346 S C -0.518 174.028 174.600 -0.091 0.000 1.526 346 S CA -0.952 57.216 58.200 -0.054 0.000 1.150 346 S CB -0.169 63.035 63.200 0.006 0.000 1.158 346 S HN 0.236 nan 8.310 nan 0.000 0.473 347 L N 0.450 121.627 121.223 -0.077 0.000 2.491 347 L HA 0.566 4.906 4.340 -0.000 0.000 0.254 347 L C 0.036 176.888 176.870 -0.030 0.000 1.048 347 L CA -1.265 53.540 54.840 -0.058 0.000 0.855 347 L CB 1.841 43.855 42.059 -0.075 0.000 1.466 347 L HN 0.419 nan 8.230 nan 0.000 0.409 348 R N 2.089 122.562 120.500 -0.045 0.000 2.446 348 R HA 0.060 4.399 4.340 -0.000 0.000 0.314 348 R C -0.267 175.911 176.300 -0.203 0.000 1.003 348 R CA -0.235 55.786 56.100 -0.132 0.000 1.018 348 R CB 0.331 30.516 30.300 -0.192 0.000 0.945 348 R HN 0.333 nan 8.270 nan 0.000 0.419 349 K N 5.238 125.550 120.400 -0.148 0.000 2.542 349 K HA -0.051 4.269 4.320 -0.000 0.000 0.276 349 K C -1.816 174.628 176.600 -0.260 0.000 0.963 349 K CA -0.550 55.660 56.287 -0.129 0.000 0.975 349 K CB 0.367 32.809 32.500 -0.096 0.000 0.901 349 K HN 0.567 nan 8.250 nan 0.000 0.506 350 P HA 0.123 nan 4.420 nan 0.000 0.241 350 P C 0.252 177.656 177.300 0.172 0.000 1.783 350 P CA -0.132 62.973 63.100 0.008 0.000 1.052 350 P CB 0.042 31.738 31.700 -0.007 0.000 1.594 351 F N 0.696 120.573 119.950 -0.122 0.000 2.259 351 F HA -0.049 4.478 4.527 -0.000 0.000 0.298 351 F C 2.238 177.965 175.800 -0.123 0.000 1.088 351 F CA -0.129 57.787 58.000 -0.140 0.000 1.358 351 F CB -1.377 37.537 39.000 -0.142 0.000 1.040 351 F HN 0.206 nan 8.300 nan 0.000 0.505 352 C N -1.187 118.165 119.300 0.086 0.000 2.551 352 C HA 0.204 4.664 4.460 -0.000 0.000 0.284 352 C C 0.826 175.814 174.990 -0.002 0.000 1.329 352 C CA -0.276 58.743 59.018 0.001 0.000 1.683 352 C CB -1.492 26.235 27.740 -0.021 0.000 1.730 352 C HN 0.236 nan 8.230 nan 0.000 0.591 353 D N 0.032 120.436 120.400 0.006 0.000 2.540 353 D HA 0.282 4.922 4.640 -0.000 0.000 0.229 353 D C 1.458 177.742 176.300 -0.027 0.000 1.250 353 D CA -0.019 53.976 54.000 -0.008 0.000 0.817 353 D CB 0.366 41.161 40.800 -0.009 0.000 1.060 353 D HN 0.495 nan 8.370 nan 0.000 0.508 354 I N 0.048 120.594 120.570 -0.041 0.000 2.499 354 I HA -0.101 4.069 4.170 -0.000 0.000 0.243 354 I C 2.030 178.126 176.117 -0.036 0.000 1.085 354 I CA 0.505 61.767 61.300 -0.065 0.000 1.422 354 I CB 0.153 38.071 38.000 -0.138 0.000 1.165 354 I HN -0.095 nan 8.210 nan 0.000 0.440 355 M N 0.621 120.212 119.600 -0.014 0.000 2.229 355 M HA -0.136 4.344 4.480 -0.000 0.000 0.264 355 M C 2.040 178.409 176.300 0.115 0.000 1.063 355 M CA 1.591 56.904 55.300 0.022 0.000 1.114 355 M CB -0.526 32.129 32.600 0.091 0.000 1.387 355 M HN 0.048 nan 8.290 nan 0.000 0.420 356 E N -0.148 120.133 120.200 0.136 0.000 2.058 356 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 356 E C -0.512 176.161 176.600 0.121 0.000 0.997 356 E CA 1.640 58.147 56.400 0.179 0.000 0.801 356 E CB -1.778 27.969 29.700 0.077 0.000 0.746 356 E HN 0.345 nan 8.360 nan 0.000 0.450 357 P HA -0.143 nan 4.420 nan 0.000 0.217 357 P C 0.970 178.252 177.300 -0.030 0.000 1.148 357 P CA 1.558 64.653 63.100 -0.009 0.000 0.828 357 P CB 0.055 31.715 31.700 -0.066 0.000 0.783 358 K N -2.260 118.067 120.400 -0.121 0.000 2.228 358 K HA 0.030 4.350 4.320 -0.000 0.000 0.202 358 K C 1.589 178.156 176.600 -0.054 0.000 1.051 358 K CA 0.837 57.004 56.287 -0.200 0.000 0.960 358 K CB -0.731 31.526 32.500 -0.406 0.000 0.743 358 K HN 0.075 nan 8.250 nan 0.000 0.458 359 F N 1.301 121.258 119.950 0.011 0.000 2.259 359 F HA -0.120 4.407 4.527 -0.000 0.000 0.298 359 F C 2.010 177.855 175.800 0.073 0.000 1.088 359 F CA 1.134 59.162 58.000 0.047 0.000 1.358 359 F CB -0.122 38.891 39.000 0.021 0.000 1.040 359 F HN 0.092 nan 8.300 nan 0.000 0.505 360 D N -0.427 120.123 120.400 0.250 0.000 2.103 360 D HA -0.232 4.408 4.640 -0.000 0.000 0.199 360 D C 2.216 178.625 176.300 0.181 0.000 0.978 360 D CA 0.995 55.102 54.000 0.179 0.000 0.829 360 D CB -0.502 40.375 40.800 0.128 0.000 0.981 360 D HN 0.226 nan 8.370 nan 0.000 0.464 361 F N 1.359 121.335 119.950 0.044 0.000 2.154 361 F HA -0.164 4.363 4.527 -0.000 0.000 0.301 361 F C 2.058 177.920 175.800 0.103 0.000 1.087 361 F CA 1.884 59.914 58.000 0.050 0.000 1.274 361 F CB -0.425 38.567 39.000 -0.012 0.000 1.009 361 F HN 0.018 nan 8.300 nan 0.000 0.485 362 A N 0.260 123.270 122.820 0.317 0.000 1.858 362 A HA -0.223 4.097 4.320 -0.000 0.000 0.216 362 A C 2.158 179.834 177.584 0.154 0.000 1.190 362 A CA 1.995 54.183 52.037 0.251 0.000 0.617 362 A CB -0.955 18.157 19.000 0.187 0.000 0.827 362 A HN 0.434 nan 8.150 nan 0.000 0.443 363 M N -0.174 119.511 119.600 0.142 0.000 2.195 363 M HA -0.169 4.311 4.480 -0.000 0.000 0.260 363 M C 1.764 178.079 176.300 0.026 0.000 1.066 363 M CA 1.797 57.155 55.300 0.097 0.000 1.089 363 M CB -0.318 32.342 32.600 0.099 0.000 1.377 363 M HN 0.453 nan 8.290 nan 0.000 0.411 364 K N -2.434 117.950 120.400 -0.027 0.000 2.202 364 K HA 0.037 4.357 4.320 -0.000 0.000 0.201 364 K C 1.771 178.276 176.600 -0.158 0.000 1.051 364 K CA 0.649 56.880 56.287 -0.094 0.000 0.977 364 K CB -0.287 32.140 32.500 -0.121 0.000 0.792 364 K HN 0.135 nan 8.250 nan 0.000 0.469 365 F N 3.171 122.897 119.950 -0.374 0.000 2.171 365 F HA -0.149 4.378 4.527 -0.000 0.000 0.300 365 F C 1.395 177.081 175.800 -0.190 0.000 1.090 365 F CA 1.565 59.330 58.000 -0.393 0.000 1.293 365 F CB -0.224 38.497 39.000 -0.466 0.000 1.013 365 F HN 0.056 nan 8.300 nan 0.000 0.486 366 N N -0.267 118.418 118.700 -0.025 0.000 2.396 366 N HA -0.088 4.652 4.740 -0.000 0.000 0.180 366 N C 1.924 177.377 175.510 -0.095 0.000 1.028 366 N CA 0.582 53.611 53.050 -0.034 0.000 0.893 366 N CB -0.240 38.284 38.487 0.062 0.000 0.967 366 N HN 0.322 nan 8.380 nan 0.000 0.440 367 A N 1.386 124.141 122.820 -0.108 0.000 2.019 367 A HA -0.061 4.259 4.320 -0.000 0.000 0.219 367 A C 1.902 179.403 177.584 -0.138 0.000 1.164 367 A CA 0.829 52.808 52.037 -0.096 0.000 0.644 367 A CB -0.538 18.411 19.000 -0.085 0.000 0.805 367 A HN 0.222 nan 8.150 nan 0.000 0.449 368 L N -0.439 120.636 121.223 -0.246 0.000 2.633 368 L HA -0.066 4.274 4.340 -0.000 0.000 0.235 368 L C 0.296 177.036 176.870 -0.216 0.000 1.163 368 L CA 0.345 55.013 54.840 -0.288 0.000 0.859 368 L CB -0.717 41.034 42.059 -0.513 0.000 0.973 368 L HN 0.393 nan 8.230 nan 0.000 0.451 369 E N 0.256 120.371 120.200 -0.141 0.000 2.494 369 E HA -0.234 4.116 4.350 -0.000 0.000 0.249 369 E C 0.119 176.710 176.600 -0.014 0.000 1.184 369 E CA 0.628 57.001 56.400 -0.044 0.000 0.727 369 E CB -1.721 27.992 29.700 0.022 0.000 1.281 369 E HN 0.515 nan 8.360 nan 0.000 0.405 370 L N 1.228 122.354 121.223 -0.162 0.000 2.452 370 L HA 0.126 4.466 4.340 -0.000 0.000 0.267 370 L C 1.306 178.170 176.870 -0.010 0.000 1.188 370 L CA 0.430 55.173 54.840 -0.162 0.000 0.821 370 L CB 0.302 42.152 42.059 -0.348 0.000 1.102 370 L HN 0.101 nan 8.230 nan 0.000 0.470 371 D N -0.070 120.356 120.400 0.043 0.000 2.497 371 D HA 0.110 4.750 4.640 -0.000 0.000 0.243 371 D C -0.105 176.203 176.300 0.013 0.000 1.039 371 D CA -0.620 53.416 54.000 0.059 0.000 1.052 371 D CB 1.513 42.363 40.800 0.084 0.000 1.344 371 D HN 0.390 nan 8.370 nan 0.000 0.553 372 D N 0.112 120.545 120.400 0.054 0.000 2.172 372 D HA -0.210 4.430 4.640 -0.000 0.000 0.196 372 D C 2.113 178.302 176.300 -0.184 0.000 0.999 372 D CA 2.246 56.251 54.000 0.009 0.000 0.856 372 D CB -0.196 40.787 40.800 0.305 0.000 0.934 372 D HN 0.539 nan 8.370 nan 0.000 0.453 373 S N 0.758 116.271 115.700 -0.311 0.000 2.368 373 S HA -0.169 4.301 4.470 -0.000 0.000 0.225 373 S C 1.510 175.823 174.600 -0.477 0.000 1.030 373 S CA 1.176 58.944 58.200 -0.720 0.000 0.999 373 S CB -0.158 62.645 63.200 -0.662 0.000 0.844 373 S HN 0.153 nan 8.310 nan 0.000 0.459 374 D N 1.908 122.165 120.400 -0.238 0.000 2.123 374 D HA 0.069 4.709 4.640 -0.000 0.000 0.200 374 D C 2.041 178.295 176.300 -0.077 0.000 0.976 374 D CA 1.138 55.040 54.000 -0.163 0.000 0.831 374 D CB -0.359 40.377 40.800 -0.107 0.000 0.974 374 D HN 0.470 nan 8.370 nan 0.000 0.469 375 I N 1.847 122.372 120.570 -0.075 0.000 2.394 375 I HA -0.238 3.932 4.170 -0.000 0.000 0.251 375 I C 2.588 178.711 176.117 0.009 0.000 1.136 375 I CA 0.871 62.209 61.300 0.062 0.000 1.425 375 I CB -0.333 37.706 38.000 0.066 0.000 1.079 375 I HN -0.043 nan 8.210 nan 0.000 0.425 376 S N 1.597 117.130 115.700 -0.278 0.000 2.370 376 S HA -0.157 4.313 4.470 -0.000 0.000 0.226 376 S C 1.971 176.695 174.600 0.206 0.000 1.033 376 S CA 1.108 59.236 58.200 -0.120 0.000 1.011 376 S CB -0.962 62.164 63.200 -0.122 0.000 0.852 376 S HN 0.437 nan 8.310 nan 0.000 0.457 377 L N -0.583 120.701 121.223 0.101 0.000 2.217 377 L HA 0.084 4.424 4.340 -0.000 0.000 0.211 377 L C 2.451 179.463 176.870 0.236 0.000 1.107 377 L CA 1.062 55.986 54.840 0.141 0.000 0.783 377 L CB -0.495 41.582 42.059 0.029 0.000 0.919 377 L HN 0.257 nan 8.230 nan 0.000 0.442 378 F N 0.323 120.327 119.950 0.090 0.000 2.098 378 F HA -0.110 4.416 4.527 -0.000 0.000 0.294 378 F C 2.228 178.115 175.800 0.146 0.000 1.107 378 F CA 1.261 59.339 58.000 0.130 0.000 1.234 378 F CB -0.313 38.785 39.000 0.164 0.000 1.002 378 F HN -0.283 nan 8.300 nan 0.000 0.472 379 V N 0.558 120.587 119.914 0.190 0.000 2.594 379 V HA -0.245 3.875 4.120 -0.000 0.000 0.253 379 V C 2.623 178.845 176.094 0.214 0.000 1.069 379 V CA 1.548 63.916 62.300 0.113 0.000 1.082 379 V CB -1.535 30.393 31.823 0.175 0.000 0.680 379 V HN 0.468 nan 8.190 nan 0.000 0.469 380 A N -0.094 122.898 122.820 0.288 0.000 1.929 380 A HA 0.072 4.392 4.320 -0.000 0.000 0.216 380 A C 2.345 179.982 177.584 0.088 0.000 1.176 380 A CA 1.589 53.746 52.037 0.200 0.000 0.628 380 A CB -0.479 18.635 19.000 0.189 0.000 0.816 380 A HN 0.534 nan 8.150 nan 0.000 0.444 381 A N 0.181 123.043 122.820 0.069 0.000 2.016 381 A HA 0.124 4.444 4.320 -0.000 0.000 0.217 381 A C 1.993 179.559 177.584 -0.031 0.000 1.162 381 A CA 1.198 53.260 52.037 0.042 0.000 0.662 381 A CB -0.649 18.404 19.000 0.088 0.000 0.812 381 A HN 0.951 nan 8.150 nan 0.000 0.450 382 I N -2.772 117.718 120.570 -0.133 0.000 2.500 382 I HA -0.017 4.153 4.170 -0.000 0.000 0.252 382 I C 1.940 178.027 176.117 -0.050 0.000 1.142 382 I CA 1.095 62.299 61.300 -0.160 0.000 1.451 382 I CB -0.207 37.602 38.000 -0.319 0.000 1.093 382 I HN 0.204 nan 8.210 nan 0.000 0.430 383 I N 0.769 121.335 120.570 -0.006 0.000 2.162 383 I HA -0.182 3.988 4.170 -0.000 0.000 0.238 383 I C 0.954 177.122 176.117 0.086 0.000 1.076 383 I CA 0.894 62.220 61.300 0.043 0.000 1.353 383 I CB -0.254 37.769 38.000 0.039 0.000 1.063 383 I HN 0.295 nan 8.210 nan 0.000 0.408 384 C N 2.707 122.064 119.300 0.095 0.000 3.424 384 C HA 0.177 4.637 4.460 -0.000 0.000 0.577 384 C C 0.892 175.928 174.990 0.077 0.000 1.086 384 C CA -1.594 57.494 59.018 0.118 0.000 1.153 384 C CB -2.320 25.500 27.740 0.133 0.000 1.411 384 C HN 0.491 nan 8.230 nan 0.000 0.636 385 C N -0.275 119.060 119.300 0.057 0.000 2.376 385 C HA 0.795 5.255 4.460 -0.000 0.000 0.335 385 C C 1.312 176.321 174.990 0.031 0.000 1.229 385 C CA -0.246 58.795 59.018 0.039 0.000 1.867 385 C CB 0.540 28.291 27.740 0.018 0.000 2.319 385 C HN 0.744 nan 8.230 nan 0.000 0.515 386 G N 1.790 110.608 108.800 0.030 0.000 3.379 386 G HA2 0.213 4.173 3.960 -0.000 0.000 0.253 386 G HA3 0.213 4.173 3.960 -0.000 0.000 0.253 386 G C 0.472 175.374 174.900 0.003 0.000 1.262 386 G CA 0.409 45.522 45.100 0.022 0.000 0.959 386 G HN 0.997 nan 8.290 nan 0.000 0.524 387 D N -0.665 119.727 120.400 -0.014 0.000 2.620 387 D HA 0.080 4.719 4.640 -0.000 0.000 0.260 387 D C 0.169 176.414 176.300 -0.092 0.000 1.367 387 D CA -0.552 53.425 54.000 -0.039 0.000 0.805 387 D CB 0.623 41.405 40.800 -0.030 0.000 1.096 387 D HN -0.082 nan 8.370 nan 0.000 0.488 388 R N 2.290 122.729 120.500 -0.100 0.000 2.490 388 R HA 0.345 4.684 4.340 -0.000 0.000 0.280 388 R C -2.233 173.936 176.300 -0.218 0.000 1.077 388 R CA -1.598 54.368 56.100 -0.222 0.000 1.065 388 R CB 0.155 30.397 30.300 -0.097 0.000 1.003 388 R HN 0.172 nan 8.270 nan 0.000 0.470 389 P HA 0.120 nan 4.420 nan 0.000 0.276 389 P C 0.161 177.452 177.300 -0.015 0.000 1.235 389 P CA 0.033 63.031 63.100 -0.171 0.000 0.772 389 P CB 0.843 32.428 31.700 -0.193 0.000 0.871 390 G N 2.307 111.112 108.800 0.008 0.000 2.140 390 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.211 390 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.211 390 G C -0.365 174.554 174.900 0.031 0.000 1.013 390 G CA -0.513 44.612 45.100 0.041 0.000 0.705 390 G HN 0.462 nan 8.290 nan 0.000 0.508 391 L N -0.020 121.208 121.223 0.008 0.000 2.289 391 L HA 0.535 4.875 4.340 -0.000 0.000 0.285 391 L C 1.669 178.530 176.870 -0.014 0.000 1.049 391 L CA -0.978 53.858 54.840 -0.005 0.000 0.804 391 L CB 1.373 43.426 42.059 -0.009 0.000 1.195 391 L HN 0.174 nan 8.230 nan 0.000 0.428 392 L N 3.389 124.593 121.223 -0.031 0.000 2.034 392 L HA 0.033 4.372 4.340 -0.000 0.000 0.203 392 L C 1.410 178.262 176.870 -0.031 0.000 1.074 392 L CA 1.521 56.342 54.840 -0.031 0.000 0.748 392 L CB -0.097 41.935 42.059 -0.045 0.000 0.905 392 L HN 0.619 nan 8.230 nan 0.000 0.439 393 N N -0.043 118.608 118.700 -0.081 0.000 2.597 393 N HA 0.020 4.760 4.740 -0.000 0.000 0.269 393 N C 1.234 176.761 175.510 0.028 0.000 1.204 393 N CA 0.089 53.090 53.050 -0.082 0.000 0.947 393 N CB 0.475 38.677 38.487 -0.474 0.000 1.258 393 N HN 0.158 nan 8.380 nan 0.000 0.508 394 V N 0.338 120.272 119.914 0.032 0.000 3.171 394 V HA -0.243 3.877 4.120 -0.000 0.000 0.273 394 V C 2.019 178.166 176.094 0.088 0.000 1.187 394 V CA 2.038 64.364 62.300 0.044 0.000 1.191 394 V CB -0.763 31.074 31.823 0.024 0.000 0.808 394 V HN 0.508 nan 8.190 nan 0.000 0.549 395 G N -1.303 107.603 108.800 0.177 0.000 2.447 395 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.211 395 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.211 395 G C 1.175 176.173 174.900 0.165 0.000 1.184 395 G CA 0.555 45.743 45.100 0.146 0.000 0.813 395 G HN 0.630 nan 8.290 nan 0.000 0.540 396 H N 0.958 120.020 119.070 -0.013 0.000 2.387 396 H HA 0.078 4.634 4.556 -0.000 0.000 0.299 396 H C 2.465 177.789 175.328 -0.007 0.000 1.090 396 H CA 0.842 56.882 56.048 -0.013 0.000 1.332 396 H CB -0.505 29.242 29.762 -0.026 0.000 1.386 396 H HN 0.342 nan 8.280 nan 0.000 0.516 397 I N 0.427 121.080 120.570 0.137 0.000 2.361 397 I HA -0.198 3.972 4.170 -0.000 0.000 0.251 397 I C 2.191 178.349 176.117 0.069 0.000 1.133 397 I CA 1.399 62.739 61.300 0.066 0.000 1.413 397 I CB -0.231 37.784 38.000 0.025 0.000 1.073 397 I HN 0.307 nan 8.210 nan 0.000 0.424 398 E N 1.330 121.572 120.200 0.070 0.000 2.051 398 E HA -0.186 4.164 4.350 -0.000 0.000 0.189 398 E C 2.146 178.778 176.600 0.052 0.000 0.979 398 E CA 0.827 57.260 56.400 0.055 0.000 0.803 398 E CB 0.104 29.830 29.700 0.044 0.000 0.761 398 E HN 0.480 nan 8.360 nan 0.000 0.451 399 K N 0.541 120.968 120.400 0.045 0.000 2.366 399 K HA -0.051 4.269 4.320 -0.000 0.000 0.198 399 K C 2.012 178.636 176.600 0.040 0.000 1.044 399 K CA 0.798 57.102 56.287 0.027 0.000 0.973 399 K CB 0.022 32.520 32.500 -0.003 0.000 0.767 399 K HN 0.114 nan 8.250 nan 0.000 0.475 400 M N 1.363 121.000 119.600 0.061 0.000 2.160 400 M HA -0.161 4.318 4.480 -0.000 0.000 0.264 400 M C 2.529 178.875 176.300 0.076 0.000 1.073 400 M CA 1.609 56.950 55.300 0.069 0.000 1.142 400 M CB -0.020 32.630 32.600 0.082 0.000 1.358 400 M HN 0.365 nan 8.290 nan 0.000 0.422 401 Q N 0.499 120.346 119.800 0.079 0.000 2.135 401 Q HA -0.278 4.062 4.340 -0.000 0.000 0.204 401 Q C 1.754 177.813 176.000 0.098 0.000 0.981 401 Q CA 2.244 58.100 55.803 0.087 0.000 0.856 401 Q CB -0.348 28.438 28.738 0.079 0.000 0.902 401 Q HN 0.688 nan 8.270 nan 0.000 0.425 402 E N -0.606 119.644 120.200 0.083 0.000 2.085 402 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 402 E C 1.796 178.459 176.600 0.106 0.000 0.994 402 E CA 1.332 57.782 56.400 0.085 0.000 0.801 402 E CB -0.428 29.300 29.700 0.045 0.000 0.743 402 E HN 0.587 nan 8.360 nan 0.000 0.453 403 G N 0.249 109.102 108.800 0.088 0.000 2.534 403 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.217 403 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.217 403 G C 1.442 176.425 174.900 0.140 0.000 1.128 403 G CA 0.402 45.566 45.100 0.106 0.000 0.784 403 G HN 0.244 nan 8.290 nan 0.000 0.542 404 I N -0.143 120.503 120.570 0.127 0.000 2.867 404 I HA 0.021 4.191 4.170 -0.000 0.000 0.265 404 I C 2.399 178.605 176.117 0.149 0.000 1.162 404 I CA 0.121 61.496 61.300 0.125 0.000 1.471 404 I CB 0.292 38.359 38.000 0.112 0.000 1.123 404 I HN -0.045 nan 8.210 nan 0.000 0.440 405 V N 0.476 120.493 119.914 0.172 0.000 2.667 405 V HA -0.252 3.868 4.120 -0.000 0.000 0.252 405 V C 2.409 178.588 176.094 0.141 0.000 1.065 405 V CA 1.819 64.252 62.300 0.221 0.000 1.083 405 V CB -0.769 31.203 31.823 0.247 0.000 0.692 405 V HN 0.470 nan 8.190 nan 0.000 0.468 406 H N -0.012 119.077 119.070 0.032 0.000 2.307 406 H HA -0.088 4.468 4.556 -0.000 0.000 0.303 406 H C 2.108 177.415 175.328 -0.035 0.000 1.073 406 H CA 2.179 58.209 56.048 -0.030 0.000 1.338 406 H CB -0.224 29.535 29.762 -0.005 0.000 1.389 406 H HN 0.124 nan 8.280 nan 0.000 0.503 407 V N 0.700 120.609 119.914 -0.007 0.000 2.407 407 V HA -0.209 3.911 4.120 -0.000 0.000 0.248 407 V C 2.567 178.647 176.094 -0.024 0.000 1.055 407 V CA 1.552 63.830 62.300 -0.037 0.000 1.049 407 V CB -0.763 31.097 31.823 0.062 0.000 0.662 407 V HN 0.398 nan 8.190 nan 0.000 0.455 408 L N 0.591 121.834 121.223 0.033 0.000 1.943 408 L HA -0.205 4.135 4.340 -0.000 0.000 0.215 408 L C 2.600 179.483 176.870 0.023 0.000 1.074 408 L CA 2.451 57.349 54.840 0.098 0.000 0.759 408 L CB -0.935 41.280 42.059 0.261 0.000 0.888 408 L HN 0.208 nan 8.230 nan 0.000 0.433 409 R N -0.558 119.821 120.500 -0.201 0.000 2.178 409 R HA -0.234 4.105 4.340 -0.000 0.000 0.257 409 R C 2.254 178.373 176.300 -0.302 0.000 1.163 409 R CA 2.414 58.162 56.100 -0.586 0.000 0.981 409 R CB -0.516 29.056 30.300 -1.213 0.000 0.878 409 R HN 0.567 nan 8.270 nan 0.000 0.454 410 L N -0.900 120.164 121.223 -0.265 0.000 2.270 410 L HA -0.101 4.239 4.340 -0.000 0.000 0.210 410 L C 2.700 179.529 176.870 -0.068 0.000 1.104 410 L CA 0.769 55.493 54.840 -0.194 0.000 0.804 410 L CB -0.502 41.391 42.059 -0.278 0.000 0.937 410 L HN 0.388 nan 8.230 nan 0.000 0.450 411 H N 0.208 119.220 119.070 -0.097 0.000 2.343 411 H HA -0.087 4.469 4.556 -0.000 0.000 0.303 411 H C 2.179 177.502 175.328 -0.008 0.000 1.068 411 H CA 1.011 57.030 56.048 -0.048 0.000 1.359 411 H CB 0.095 29.834 29.762 -0.039 0.000 1.402 411 H HN 0.169 nan 8.280 nan 0.000 0.515 412 L N 0.990 122.358 121.223 0.241 0.000 2.265 412 L HA -0.140 4.200 4.340 -0.000 0.000 0.215 412 L C 2.053 178.975 176.870 0.087 0.000 1.117 412 L CA 1.442 56.393 54.840 0.184 0.000 0.782 412 L CB -0.481 41.667 42.059 0.148 0.000 0.914 412 L HN 0.436 nan 8.230 nan 0.000 0.441 413 Q N -1.167 118.639 119.800 0.010 0.000 2.360 413 Q HA -0.045 4.294 4.340 -0.000 0.000 0.202 413 Q C 1.372 177.340 176.000 -0.054 0.000 0.915 413 Q CA 0.756 56.544 55.803 -0.025 0.000 0.943 413 Q CB 0.380 29.075 28.738 -0.072 0.000 1.064 413 Q HN 0.519 nan 8.270 nan 0.000 0.511 414 S N -2.679 112.970 115.700 -0.085 0.000 2.744 414 S HA 0.160 4.630 4.470 -0.000 0.000 0.265 414 S C 0.812 175.313 174.600 -0.166 0.000 1.065 414 S CA -0.452 57.676 58.200 -0.119 0.000 1.191 414 S CB -0.015 63.106 63.200 -0.132 0.000 1.150 414 S HN 0.290 nan 8.310 nan 0.000 0.646 415 N N 0.469 119.067 118.700 -0.169 0.000 2.322 415 N HA 0.115 4.855 4.740 -0.000 0.000 0.181 415 N C -0.681 174.606 175.510 -0.372 0.000 1.088 415 N CA 0.430 53.331 53.050 -0.249 0.000 0.885 415 N CB 0.346 38.667 38.487 -0.277 0.000 1.013 415 N HN 0.429 nan 8.380 nan 0.000 0.472 416 H N -0.764 118.241 119.070 -0.109 0.000 2.712 416 H HA 0.211 4.766 4.556 -0.000 0.000 0.226 416 H C -1.911 173.372 175.328 -0.076 0.000 1.422 416 H CA -1.005 54.996 56.048 -0.079 0.000 1.270 416 H CB 1.113 30.837 29.762 -0.063 0.000 1.891 416 H HN 0.180 nan 8.280 nan 0.000 0.518 417 P HA -0.130 nan 4.420 nan 0.000 0.225 417 P C 0.348 177.617 177.300 -0.052 0.000 1.148 417 P CA 1.112 64.183 63.100 -0.048 0.000 0.779 417 P CB 0.676 32.334 31.700 -0.070 0.000 0.780 418 D N -0.657 119.718 120.400 -0.042 0.000 2.349 418 D HA -0.012 4.628 4.640 -0.000 0.000 0.215 418 D C 0.259 176.534 176.300 -0.041 0.000 1.016 418 D CA 0.645 54.617 54.000 -0.047 0.000 0.870 418 D CB 0.136 40.911 40.800 -0.043 0.000 0.917 418 D HN 0.175 nan 8.370 nan 0.000 0.524 419 D N 1.766 122.155 120.400 -0.020 0.000 2.458 419 D HA 0.022 4.662 4.640 -0.000 0.000 0.258 419 D C 1.524 177.800 176.300 -0.040 0.000 1.134 419 D CA -0.411 53.581 54.000 -0.014 0.000 0.915 419 D CB 0.671 41.483 40.800 0.020 0.000 1.028 419 D HN -0.098 nan 8.370 nan 0.000 0.508 420 I N 0.351 120.835 120.570 -0.143 0.000 2.761 420 I HA 0.062 4.232 4.170 -0.000 0.000 0.261 420 I C 0.100 176.087 176.117 -0.217 0.000 1.198 420 I CA 0.724 61.879 61.300 -0.242 0.000 1.482 420 I CB -0.950 36.799 38.000 -0.419 0.000 1.100 420 I HN 0.018 nan 8.210 nan 0.000 0.445 421 F N 1.189 121.156 119.950 0.029 0.000 2.925 421 F HA 0.323 4.850 4.527 -0.000 0.000 0.302 421 F C 1.377 177.188 175.800 0.018 0.000 1.189 421 F CA -0.555 57.466 58.000 0.035 0.000 1.346 421 F CB -0.212 38.798 39.000 0.016 0.000 0.954 421 F HN 0.025 nan 8.300 nan 0.000 0.506 422 L N -0.892 120.425 121.223 0.158 0.000 2.446 422 L HA 0.073 4.412 4.340 -0.000 0.000 0.219 422 L C 1.788 178.708 176.870 0.084 0.000 1.116 422 L CA 1.334 56.210 54.840 0.061 0.000 0.844 422 L CB -0.571 41.487 42.059 -0.002 0.000 0.970 422 L HN 0.190 nan 8.230 nan 0.000 0.457 423 F N 2.117 122.092 119.950 0.042 0.000 2.123 423 F HA 0.166 4.693 4.527 -0.000 0.000 0.289 423 F C -0.695 175.150 175.800 0.074 0.000 1.099 423 F CA 0.384 58.414 58.000 0.050 0.000 1.234 423 F CB -1.457 37.580 39.000 0.062 0.000 1.034 423 F HN 0.093 nan 8.300 nan 0.000 0.479 424 P HA -0.142 nan 4.420 nan 0.000 0.230 424 P C 1.050 178.288 177.300 -0.103 0.000 1.158 424 P CA 1.386 64.420 63.100 -0.110 0.000 0.769 424 P CB -0.140 31.590 31.700 0.049 0.000 0.807 425 K N -0.362 120.002 120.400 -0.061 0.000 2.116 425 K HA 0.052 4.372 4.320 -0.000 0.000 0.203 425 K C 2.205 178.748 176.600 -0.095 0.000 1.052 425 K CA 0.684 56.935 56.287 -0.060 0.000 0.952 425 K CB -0.282 32.194 32.500 -0.039 0.000 0.729 425 K HN 0.115 nan 8.250 nan 0.000 0.446 426 L N 0.737 121.874 121.223 -0.144 0.000 2.068 426 L HA -0.084 4.256 4.340 -0.000 0.000 0.204 426 L C 2.014 178.898 176.870 0.024 0.000 1.076 426 L CA 0.696 55.480 54.840 -0.094 0.000 0.753 426 L CB -0.271 41.709 42.059 -0.131 0.000 0.910 426 L HN 0.178 nan 8.230 nan 0.000 0.439 427 L N -0.155 120.967 121.223 -0.168 0.000 2.351 427 L HA -0.248 4.092 4.340 -0.000 0.000 0.220 427 L C 2.476 179.354 176.870 0.012 0.000 1.127 427 L CA 0.859 55.637 54.840 -0.103 0.000 0.786 427 L CB -0.518 41.392 42.059 -0.250 0.000 0.914 427 L HN 0.378 nan 8.230 nan 0.000 0.443 428 Q N 0.310 120.120 119.800 0.016 0.000 2.163 428 Q HA -0.096 4.244 4.340 -0.000 0.000 0.198 428 Q C 2.125 178.210 176.000 0.142 0.000 0.954 428 Q CA 1.190 57.024 55.803 0.052 0.000 0.851 428 Q CB 0.161 28.908 28.738 0.015 0.000 0.928 428 Q HN 0.117 nan 8.270 nan 0.000 0.459 429 K N 0.003 120.529 120.400 0.210 0.000 2.097 429 K HA -0.028 4.292 4.320 -0.000 0.000 0.205 429 K C 1.956 178.861 176.600 0.508 0.000 1.050 429 K CA 1.281 57.812 56.287 0.407 0.000 0.938 429 K CB -0.298 32.490 32.500 0.480 0.000 0.718 429 K HN 0.385 nan 8.250 nan 0.000 0.442 430 M N -0.018 119.844 119.600 0.437 0.000 2.296 430 M HA -0.093 4.387 4.480 -0.000 0.000 0.265 430 M C 1.986 178.370 176.300 0.139 0.000 1.064 430 M CA 1.396 56.849 55.300 0.254 0.000 1.109 430 M CB -0.179 32.502 32.600 0.135 0.000 1.396 430 M HN 0.070 nan 8.290 nan 0.000 0.430 431 A N -0.509 122.396 122.820 0.142 0.000 2.147 431 A HA -0.034 4.285 4.320 -0.000 0.000 0.211 431 A C 1.343 178.992 177.584 0.108 0.000 1.160 431 A CA 0.817 52.910 52.037 0.093 0.000 0.781 431 A CB -0.154 18.888 19.000 0.069 0.000 0.842 431 A HN 0.294 nan 8.150 nan 0.000 0.475 432 D N -0.073 120.432 120.400 0.176 0.000 2.289 432 D HA 0.034 4.674 4.640 -0.000 0.000 0.207 432 D C 1.640 178.010 176.300 0.116 0.000 0.966 432 D CA 0.541 54.657 54.000 0.193 0.000 0.868 432 D CB -0.020 40.985 40.800 0.341 0.000 0.943 432 D HN 0.418 nan 8.370 nan 0.000 0.514 433 L N 0.040 121.306 121.223 0.072 0.000 2.341 433 L HA 0.100 4.440 4.340 -0.000 0.000 0.214 433 L C 2.235 179.097 176.870 -0.014 0.000 1.115 433 L CA 0.409 55.197 54.840 -0.086 0.000 0.820 433 L CB 0.101 42.090 42.059 -0.117 0.000 0.944 433 L HN -0.112 nan 8.230 nan 0.000 0.452 434 R N -0.412 120.103 120.500 0.026 0.000 2.200 434 R HA -0.107 4.233 4.340 -0.000 0.000 0.208 434 R C 2.009 178.334 176.300 0.041 0.000 1.033 434 R CA 0.595 56.719 56.100 0.039 0.000 1.000 434 R CB 0.115 30.435 30.300 0.033 0.000 0.906 434 R HN 0.230 nan 8.270 nan 0.000 0.462 435 Q N 0.659 120.479 119.800 0.033 0.000 2.297 435 Q HA -0.010 4.330 4.340 -0.000 0.000 0.203 435 Q C 1.765 177.769 176.000 0.008 0.000 0.931 435 Q CA 0.764 56.584 55.803 0.028 0.000 0.885 435 Q CB 0.003 28.763 28.738 0.037 0.000 0.991 435 Q HN 0.149 nan 8.270 nan 0.000 0.498 436 L N -0.427 120.781 121.223 -0.026 0.000 2.093 436 L HA -0.049 4.290 4.340 -0.000 0.000 0.208 436 L C 1.945 178.767 176.870 -0.080 0.000 1.085 436 L CA 1.250 56.030 54.840 -0.100 0.000 0.755 436 L CB -0.423 41.495 42.059 -0.234 0.000 0.904 436 L HN 0.136 nan 8.230 nan 0.000 0.435 437 V N -1.272 118.649 119.914 0.012 0.000 2.270 437 V HA -0.287 3.833 4.120 -0.000 0.000 0.245 437 V C 2.492 178.652 176.094 0.109 0.000 1.043 437 V CA 2.107 64.475 62.300 0.114 0.000 1.014 437 V CB -0.710 31.227 31.823 0.189 0.000 0.645 437 V HN 0.498 nan 8.190 nan 0.000 0.447 438 T N 0.059 114.661 114.554 0.080 0.000 2.592 438 T HA -0.302 4.048 4.350 -0.000 0.000 0.267 438 T C 1.769 176.495 174.700 0.043 0.000 1.060 438 T CA 2.425 64.564 62.100 0.066 0.000 1.167 438 T CB -0.297 68.599 68.868 0.046 0.000 0.863 438 T HN 0.680 nan 8.240 nan 0.000 0.431 439 E N -0.407 119.805 120.200 0.021 0.000 2.110 439 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 439 E C 2.187 178.776 176.600 -0.018 0.000 0.988 439 E CA 0.978 57.375 56.400 -0.005 0.000 0.804 439 E CB -0.288 29.402 29.700 -0.016 0.000 0.745 439 E HN 0.588 nan 8.360 nan 0.000 0.458 440 H N 0.721 119.728 119.070 -0.105 0.000 2.423 440 H HA 0.039 4.595 4.556 -0.000 0.000 0.297 440 H C 1.840 177.113 175.328 -0.092 0.000 1.075 440 H CA 1.467 57.433 56.048 -0.136 0.000 1.342 440 H CB 0.209 29.844 29.762 -0.211 0.000 1.395 440 H HN 0.178 nan 8.280 nan 0.000 0.530 441 A N 0.412 123.243 122.820 0.018 0.000 1.970 441 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 441 A C 2.127 179.681 177.584 -0.050 0.000 1.170 441 A CA 0.877 52.912 52.037 -0.003 0.000 0.645 441 A CB -0.207 18.844 19.000 0.086 0.000 0.816 441 A HN 0.464 nan 8.150 nan 0.000 0.447 442 Q N -0.437 119.340 119.800 -0.039 0.000 2.242 442 Q HA 0.302 4.642 4.340 -0.000 0.000 0.246 442 Q C 0.052 176.013 176.000 -0.066 0.000 0.883 442 Q CA 0.056 55.838 55.803 -0.036 0.000 0.984 442 Q CB 0.206 28.939 28.738 -0.009 0.000 1.096 442 Q HN 0.471 nan 8.270 nan 0.000 0.452 443 L N -1.680 119.469 121.223 -0.124 0.000 3.635 443 L HA 0.210 4.550 4.340 -0.000 0.000 0.338 443 L C -0.151 176.602 176.870 -0.195 0.000 1.275 443 L CA 0.247 55.005 54.840 -0.137 0.000 1.092 443 L CB 1.253 43.224 42.059 -0.146 0.000 1.465 443 L HN 0.005 nan 8.230 nan 0.000 0.625 444 V N -0.574 119.214 119.914 -0.209 0.000 3.539 444 V HA 0.203 4.323 4.120 -0.000 0.000 0.262 444 V C 1.021 177.057 176.094 -0.098 0.000 1.381 444 V CA 0.348 62.518 62.300 -0.218 0.000 1.060 444 V CB 0.919 32.560 31.823 -0.303 0.000 0.842 444 V HN 0.363 nan 8.190 nan 0.000 0.445 445 Q N 1.210 120.968 119.800 -0.069 0.000 2.903 445 Q HA 0.272 4.611 4.340 -0.000 0.000 0.295 445 Q C -0.005 175.980 176.000 -0.024 0.000 1.157 445 Q CA 0.800 56.587 55.803 -0.026 0.000 0.930 445 Q CB -0.496 28.234 28.738 -0.014 0.000 1.571 445 Q HN 0.654 nan 8.270 nan 0.000 0.440 446 I N 0.814 121.368 120.570 -0.025 0.000 3.186 446 I HA 0.184 4.353 4.170 -0.000 0.000 0.317 446 I C -0.708 175.410 176.117 0.000 0.000 1.476 446 I CA 0.072 61.362 61.300 -0.018 0.000 0.868 446 I CB 0.792 38.776 38.000 -0.027 0.000 1.732 446 I HN 0.211 nan 8.210 nan 0.000 0.659 447 I N 1.085 121.661 120.570 0.009 0.000 2.860 447 I HA 0.152 4.322 4.170 -0.000 0.000 0.297 447 I C 0.366 176.515 176.117 0.053 0.000 1.625 447 I CA 0.121 61.444 61.300 0.038 0.000 0.773 447 I CB 0.667 38.678 38.000 0.018 0.000 1.973 447 I HN 0.042 nan 8.210 nan 0.000 0.588 448 K N 1.235 121.660 120.400 0.041 0.000 2.826 448 K HA 0.266 4.586 4.320 -0.000 0.000 0.187 448 K C 0.919 177.539 176.600 0.034 0.000 1.662 448 K CA 0.231 56.546 56.287 0.046 0.000 1.307 448 K CB 0.928 33.451 32.500 0.039 0.000 1.792 448 K HN 0.187 nan 8.250 nan 0.000 0.618 449 K N -0.077 120.335 120.400 0.020 0.000 2.481 449 K HA 0.207 4.527 4.320 -0.000 0.000 0.210 449 K C 0.372 176.973 176.600 0.002 0.000 1.161 449 K CA 0.260 56.554 56.287 0.012 0.000 1.023 449 K CB 1.453 33.959 32.500 0.009 0.000 0.971 449 K HN -0.100 nan 8.250 nan 0.000 0.577 450 T N 0.996 115.549 114.554 -0.001 0.000 3.092 450 T HA 0.200 4.550 4.350 -0.000 0.000 0.258 450 T C -0.537 174.148 174.700 -0.024 0.000 1.031 450 T CA 0.218 62.307 62.100 -0.019 0.000 0.925 450 T CB 0.374 69.225 68.868 -0.029 0.000 1.036 450 T HN 0.015 nan 8.240 nan 0.000 0.544 451 E N -0.202 119.999 120.200 0.002 0.000 2.393 451 E HA 0.305 4.654 4.350 -0.000 0.000 0.282 451 E C -1.187 175.435 176.600 0.037 0.000 1.096 451 E CA -0.331 56.079 56.400 0.017 0.000 0.866 451 E CB 1.553 31.281 29.700 0.047 0.000 1.232 451 E HN -0.098 nan 8.360 nan 0.000 0.431 452 S N 0.989 116.714 115.700 0.041 0.000 2.552 452 S HA 0.069 4.539 4.470 -0.000 0.000 0.183 452 S C -0.200 174.420 174.600 0.033 0.000 0.841 452 S CA 0.000 58.226 58.200 0.044 0.000 1.048 452 S CB 0.007 63.226 63.200 0.032 0.000 1.714 452 S HN 0.598 nan 8.310 nan 0.000 0.488 453 D N 0.967 121.393 120.400 0.044 0.000 3.137 453 D HA 0.301 4.941 4.640 -0.000 0.000 0.236 453 D C 0.848 177.168 176.300 0.035 0.000 1.557 453 D CA -0.044 53.966 54.000 0.016 0.000 1.305 453 D CB -0.461 40.354 40.800 0.026 0.000 1.065 453 D HN 0.315 nan 8.370 nan 0.000 0.290 454 A N 0.934 123.826 122.820 0.120 0.000 2.492 454 A HA 0.571 4.890 4.320 -0.000 0.000 0.254 454 A C 0.218 177.936 177.584 0.224 0.000 1.091 454 A CA 0.605 52.761 52.037 0.199 0.000 0.768 454 A CB -0.071 19.166 19.000 0.395 0.000 1.028 454 A HN 0.831 nan 8.150 nan 0.000 0.498 455 A N 2.095 125.000 122.820 0.141 0.000 2.410 455 A HA 0.548 4.868 4.320 -0.000 0.000 0.300 455 A C -1.239 176.374 177.584 0.048 0.000 1.077 455 A CA -0.760 51.352 52.037 0.125 0.000 0.610 455 A CB -0.001 19.067 19.000 0.113 0.000 1.371 455 A HN 0.897 nan 8.150 nan 0.000 0.510 456 L N 1.188 122.433 121.223 0.038 0.000 2.456 456 L HA 0.602 4.942 4.340 -0.000 0.000 0.257 456 L C 0.829 177.759 176.870 0.100 0.000 1.162 456 L CA 0.347 55.190 54.840 0.005 0.000 0.808 456 L CB -0.048 41.993 42.059 -0.030 0.000 1.136 456 L HN 0.923 nan 8.230 nan 0.000 0.466 457 H N 1.012 120.043 119.070 -0.065 0.000 3.038 457 H HA 0.426 4.982 4.556 -0.000 0.000 0.289 457 H C -2.144 173.141 175.328 -0.072 0.000 1.510 457 H CA -1.525 54.497 56.048 -0.043 0.000 1.227 457 H CB 2.781 32.532 29.762 -0.019 0.000 1.880 457 H HN 0.325 nan 8.280 nan 0.000 0.594 458 P HA 0.132 nan 4.420 nan 0.000 0.262 458 P C 0.714 177.860 177.300 -0.257 0.000 1.651 458 P CA -0.040 62.882 63.100 -0.296 0.000 1.119 458 P CB -0.134 31.381 31.700 -0.307 0.000 1.552 459 L N -0.841 120.289 121.223 -0.154 0.000 2.622 459 L HA 0.102 4.442 4.340 -0.000 0.000 0.233 459 L C 0.646 177.500 176.870 -0.027 0.000 1.156 459 L CA 1.192 56.047 54.840 0.025 0.000 0.866 459 L CB -0.420 41.778 42.059 0.231 0.000 0.980 459 L HN -0.109 nan 8.230 nan 0.000 0.448 460 L N 0.082 121.217 121.223 -0.147 0.000 2.912 460 L HA 0.220 4.560 4.340 -0.000 0.000 0.240 460 L C 1.704 178.528 176.870 -0.077 0.000 1.262 460 L CA -0.040 54.649 54.840 -0.252 0.000 1.058 460 L CB -0.220 41.352 42.059 -0.811 0.000 1.383 460 L HN 0.277 nan 8.230 nan 0.000 0.512 461 Q N 1.161 120.938 119.800 -0.038 0.000 2.349 461 Q HA 0.073 4.413 4.340 -0.000 0.000 0.209 461 Q C 0.342 176.363 176.000 0.035 0.000 0.920 461 Q CA 0.766 56.563 55.803 -0.009 0.000 0.901 461 Q CB 0.732 29.449 28.738 -0.035 0.000 1.021 461 Q HN 0.623 nan 8.270 nan 0.000 0.519 462 E N -0.285 119.938 120.200 0.038 0.000 2.232 462 E HA 0.251 4.601 4.350 -0.000 0.000 0.265 462 E C 0.437 177.108 176.600 0.119 0.000 1.001 462 E CA -0.844 55.590 56.400 0.058 0.000 0.870 462 E CB 1.605 31.329 29.700 0.040 0.000 1.175 462 E HN 0.152 nan 8.360 nan 0.000 0.407 463 I N -0.163 120.468 120.570 0.103 0.000 5.636 463 I HA -0.404 3.766 4.170 -0.000 0.000 0.161 463 I C -0.611 175.652 176.117 0.243 0.000 1.815 463 I CA 1.047 62.430 61.300 0.137 0.000 2.037 463 I CB -0.682 37.430 38.000 0.188 0.000 3.369 463 I HN 0.746 nan 8.210 nan 0.000 0.170 464 Y N -0.721 119.542 120.300 -0.062 0.000 2.466 464 Y HA 0.156 4.706 4.550 -0.000 0.000 0.285 464 Y C 1.103 176.974 175.900 -0.049 0.000 1.088 464 Y CA -0.255 57.806 58.100 -0.064 0.000 1.039 464 Y CB 0.249 38.687 38.460 -0.038 0.000 1.363 464 Y HN 0.175 nan 8.280 nan 0.000 0.570 465 R N 1.431 121.996 120.500 0.109 0.000 2.528 465 R HA 0.176 4.516 4.340 -0.000 0.000 0.271 465 R C -0.379 175.928 176.300 0.011 0.000 1.056 465 R CA 0.204 56.338 56.100 0.056 0.000 1.117 465 R CB 0.345 30.674 30.300 0.048 0.000 1.085 465 R HN 0.290 nan 8.270 nan 0.000 0.530 466 D N 0.066 120.472 120.400 0.011 0.000 2.913 466 D HA -0.211 4.429 4.640 -0.000 0.000 0.228 466 D C 0.028 176.307 176.300 -0.034 0.000 1.180 466 D CA 1.549 55.550 54.000 0.001 0.000 0.761 466 D CB -0.686 40.116 40.800 0.003 0.000 1.085 466 D HN 0.563 nan 8.370 nan 0.000 0.420 467 M N -0.196 119.349 119.600 -0.093 0.000 3.007 467 M HA 0.346 4.826 4.480 -0.000 0.000 0.288 467 M C -0.962 175.104 176.300 -0.389 0.000 1.246 467 M CA 0.211 55.357 55.300 -0.257 0.000 1.040 467 M CB -0.044 32.339 32.600 -0.361 0.000 1.254 467 M HN 0.216 nan 8.290 nan 0.000 0.517 468 Y N 0.000 120.267 120.300 -0.055 0.000 2.660 468 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 468 Y CA 0.000 58.068 58.100 -0.053 0.000 1.940 468 Y CB 0.000 38.418 38.460 -0.070 0.000 1.050 468 Y HN 0.000 nan 8.280 nan 0.000 0.758