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_A 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 0.000 174.718 174.700 0.031 0.000 1.109 200 T CA 0.000 62.124 62.100 0.040 0.000 1.349 200 T CB 0.000 68.890 68.868 0.037 0.000 0.612 201 A N 0.528 123.367 122.820 0.031 0.000 1.547 201 A HA 0.416 4.736 4.320 0.000 0.000 0.206 201 A C 0.984 178.585 177.584 0.029 0.000 1.773 201 A CA 1.249 53.302 52.037 0.026 0.000 1.530 201 A CB -0.220 18.792 19.000 0.020 0.000 1.435 201 A HN 0.438 nan 8.150 nan 0.000 0.420 202 D N 0.258 120.675 120.400 0.028 0.000 2.346 202 D HA 0.180 4.820 4.640 0.000 0.000 0.206 202 D C 1.188 177.511 176.300 0.038 0.000 1.001 202 D CA 0.511 54.529 54.000 0.030 0.000 0.871 202 D CB 0.067 40.882 40.800 0.024 0.000 0.943 202 D HN 0.282 nan 8.370 nan 0.000 0.518 203 L N -0.591 120.659 121.223 0.045 0.000 2.592 203 L HA 0.244 4.584 4.340 0.000 0.000 0.227 203 L C 1.596 178.506 176.870 0.067 0.000 1.127 203 L CA 0.725 55.602 54.840 0.062 0.000 0.884 203 L CB 0.055 42.159 42.059 0.075 0.000 1.065 203 L HN -0.213 nan 8.230 nan 0.000 0.457 204 K N -0.755 119.676 120.400 0.052 0.000 2.190 204 K HA 0.139 4.459 4.320 0.000 0.000 0.202 204 K C 2.053 178.679 176.600 0.044 0.000 1.045 204 K CA 1.271 57.586 56.287 0.047 0.000 0.976 204 K CB -0.126 32.398 32.500 0.039 0.000 0.849 204 K HN 0.305 nan 8.250 nan 0.000 0.468 205 S N 0.758 116.483 115.700 0.043 0.000 2.607 205 S HA -0.035 4.435 4.470 0.000 0.000 0.224 205 S C 1.686 176.316 174.600 0.050 0.000 0.969 205 S CA 0.340 58.567 58.200 0.046 0.000 0.927 205 S CB -0.248 62.976 63.200 0.041 0.000 0.772 205 S HN 0.226 nan 8.310 nan 0.000 0.533 206 L N 1.816 123.069 121.223 0.049 0.000 2.093 206 L HA 0.198 4.538 4.340 0.000 0.000 0.208 206 L C 2.477 179.380 176.870 0.054 0.000 1.085 206 L CA 1.693 56.564 54.840 0.053 0.000 0.755 206 L CB -1.054 41.040 42.059 0.058 0.000 0.904 206 L HN 0.324 nan 8.230 nan 0.000 0.435 207 A N -0.622 122.222 122.820 0.040 0.000 1.929 207 A HA -0.185 4.135 4.320 0.000 0.000 0.216 207 A C 2.417 180.025 177.584 0.040 0.000 1.176 207 A CA 1.662 53.703 52.037 0.007 0.000 0.628 207 A CB -0.525 18.445 19.000 -0.052 0.000 0.816 207 A HN 0.493 nan 8.150 nan 0.000 0.444 208 K N -0.596 119.844 120.400 0.067 0.000 1.973 208 K HA -0.141 4.179 4.320 0.000 0.000 0.212 208 K C 2.173 178.863 176.600 0.150 0.000 1.047 208 K CA 1.127 57.490 56.287 0.126 0.000 0.937 208 K CB -0.244 32.316 32.500 0.100 0.000 0.721 208 K HN 0.183 nan 8.250 nan 0.000 0.440 209 R N 0.574 121.135 120.500 0.102 0.000 2.276 209 R HA -0.138 4.202 4.340 0.000 0.000 0.243 209 R C 1.973 178.341 176.300 0.113 0.000 1.161 209 R CA 1.181 57.334 56.100 0.089 0.000 1.007 209 R CB -0.311 30.024 30.300 0.059 0.000 0.867 209 R HN 0.438 nan 8.270 nan 0.000 0.472 210 I N -1.276 119.383 120.570 0.150 0.000 3.645 210 I HA -0.149 4.021 4.170 0.000 0.000 0.300 210 I C 1.650 177.995 176.117 0.380 0.000 1.260 210 I CA 0.156 61.584 61.300 0.213 0.000 1.365 210 I CB -0.012 38.087 38.000 0.165 0.000 1.077 210 I HN 0.022 nan 8.210 nan 0.000 0.439 211 Y N 1.768 122.153 120.300 0.141 0.000 2.448 211 Y HA 0.003 4.553 4.550 0.000 0.000 0.289 211 Y C 2.127 178.160 175.900 0.221 0.000 1.114 211 Y CA 1.036 59.220 58.100 0.140 0.000 1.235 211 Y CB 0.031 38.515 38.460 0.041 0.000 1.045 211 Y HN 0.159 nan 8.280 nan 0.000 0.554 212 E N -0.250 120.032 120.200 0.137 0.000 2.112 212 E HA -0.049 4.301 4.350 0.000 0.000 0.190 212 E C 2.339 179.007 176.600 0.114 0.000 0.979 212 E CA 0.730 57.143 56.400 0.021 0.000 0.814 212 E CB -0.193 29.527 29.700 0.034 0.000 0.762 212 E HN 0.430 nan 8.360 nan 0.000 0.460 213 A N 1.168 124.115 122.820 0.211 0.000 1.948 213 A HA -0.240 4.080 4.320 0.000 0.000 0.220 213 A C 2.021 179.882 177.584 0.462 0.000 1.177 213 A CA 1.502 53.697 52.037 0.265 0.000 0.636 213 A CB -0.719 18.399 19.000 0.196 0.000 0.815 213 A HN 0.392 nan 8.150 nan 0.000 0.449 214 Y N -0.141 120.404 120.300 0.408 0.000 2.206 214 Y HA 0.118 4.668 4.550 0.000 0.000 0.292 214 Y C 1.488 177.488 175.900 0.167 0.000 1.123 214 Y CA 1.202 59.501 58.100 0.331 0.000 1.142 214 Y CB -0.060 38.573 38.460 0.288 0.000 1.006 214 Y HN 0.140 nan 8.280 nan 0.000 0.518 215 L N 1.700 123.035 121.223 0.186 0.000 2.801 215 L HA -0.010 4.330 4.340 0.000 0.000 0.250 215 L C 1.332 178.179 176.870 -0.040 0.000 1.222 215 L CA 0.830 55.660 54.840 -0.015 0.000 1.054 215 L CB -0.268 41.644 42.059 -0.246 0.000 1.330 215 L HN 0.270 nan 8.230 nan 0.000 0.426 216 K N -0.653 119.724 120.400 -0.038 0.000 2.613 216 K HA 0.097 4.417 4.320 0.000 0.000 0.209 216 K C 0.508 177.037 176.600 -0.118 0.000 1.556 216 K CA 0.164 56.418 56.287 -0.056 0.000 1.017 216 K CB 0.716 33.201 32.500 -0.025 0.000 1.291 216 K HN 0.201 nan 8.250 nan 0.000 0.629 217 N N -0.191 118.368 118.700 -0.234 0.000 2.159 217 N HA 0.144 4.884 4.740 0.000 0.000 0.217 217 N C -1.021 174.028 175.510 -0.768 0.000 1.223 217 N CA 0.064 52.839 53.050 -0.457 0.000 0.896 217 N CB 0.806 38.991 38.487 -0.502 0.000 1.064 217 N HN -0.088 nan 8.380 nan 0.000 0.518 218 F N 1.528 121.317 119.950 -0.269 0.000 2.382 218 F HA 0.350 4.877 4.527 0.000 0.000 0.361 218 F C 1.446 177.108 175.800 -0.229 0.000 1.109 218 F CA -1.203 56.594 58.000 -0.338 0.000 1.031 218 F CB 0.874 39.479 39.000 -0.658 0.000 1.234 218 F HN -0.140 nan 8.300 nan 0.000 0.445 219 N N 2.452 121.149 118.700 -0.004 0.000 2.258 219 N HA -0.178 4.562 4.740 0.000 0.000 0.187 219 N C 0.166 175.691 175.510 0.024 0.000 1.012 219 N CA 1.161 54.223 53.050 0.021 0.000 0.870 219 N CB 0.148 38.672 38.487 0.061 0.000 0.977 219 N HN 0.504 nan 8.380 nan 0.000 0.434 220 M N 1.264 120.862 119.600 -0.004 0.000 2.151 220 M HA 0.258 4.738 4.480 0.000 0.000 0.290 220 M C -1.342 174.936 176.300 -0.037 0.000 0.965 220 M CA -0.778 54.516 55.300 -0.009 0.000 0.930 220 M CB 1.361 33.942 32.600 -0.032 0.000 1.560 220 M HN 0.047 nan 8.290 nan 0.000 0.438 221 N N 2.786 121.489 118.700 0.005 0.000 2.813 221 N HA 0.481 5.221 4.740 0.000 0.000 0.320 221 N C 0.161 175.726 175.510 0.091 0.000 1.315 221 N CA -0.848 52.231 53.050 0.050 0.000 0.871 221 N CB 0.571 39.144 38.487 0.143 0.000 1.241 221 N HN 0.611 nan 8.380 nan 0.000 0.602 222 K N -0.817 119.669 120.400 0.143 0.000 2.155 222 K HA -0.009 4.311 4.320 0.000 0.000 0.203 222 K C 1.169 177.830 176.600 0.101 0.000 1.052 222 K CA 0.872 57.227 56.287 0.114 0.000 0.948 222 K CB -0.167 32.406 32.500 0.122 0.000 0.728 222 K HN 0.433 nan 8.250 nan 0.000 0.448 223 V N 0.793 120.776 119.914 0.115 0.000 2.283 223 V HA -0.187 3.933 4.120 0.000 0.000 0.243 223 V C 2.051 178.192 176.094 0.078 0.000 1.039 223 V CA 1.605 63.962 62.300 0.095 0.000 1.016 223 V CB -0.536 31.351 31.823 0.106 0.000 0.650 223 V HN 0.215 nan 8.190 nan 0.000 0.449 224 K N 0.810 121.257 120.400 0.077 0.000 2.009 224 K HA -0.158 4.162 4.320 0.000 0.000 0.210 224 K C 2.393 179.032 176.600 0.065 0.000 1.049 224 K CA 1.774 58.101 56.287 0.066 0.000 0.929 224 K CB -0.709 31.830 32.500 0.065 0.000 0.714 224 K HN 0.445 nan 8.250 nan 0.000 0.440 225 A N 1.495 124.355 122.820 0.067 0.000 1.892 225 A HA -0.222 4.098 4.320 0.000 0.000 0.218 225 A C 1.989 179.613 177.584 0.065 0.000 1.188 225 A CA 1.618 53.695 52.037 0.067 0.000 0.631 225 A CB -0.447 18.590 19.000 0.062 0.000 0.822 225 A HN 0.156 nan 8.150 nan 0.000 0.447 226 R N -0.511 120.027 120.500 0.063 0.000 2.189 226 R HA -0.037 4.303 4.340 0.000 0.000 0.223 226 R C 1.847 178.172 176.300 0.042 0.000 1.092 226 R CA 1.331 57.464 56.100 0.054 0.000 0.989 226 R CB -0.701 29.633 30.300 0.056 0.000 0.876 226 R HN 0.523 nan 8.270 nan 0.000 0.457 227 V N 0.097 120.037 119.914 0.044 0.000 2.878 227 V HA -0.046 4.074 4.120 0.000 0.000 0.250 227 V C 2.234 178.345 176.094 0.028 0.000 1.075 227 V CA 0.798 63.119 62.300 0.035 0.000 1.096 227 V CB -0.315 31.531 31.823 0.038 0.000 0.724 227 V HN 0.095 nan 8.190 nan 0.000 0.467 228 I N -0.151 120.441 120.570 0.036 0.000 2.193 228 I HA -0.176 3.995 4.170 0.000 0.000 0.240 228 I C 2.317 178.434 176.117 -0.001 0.000 1.084 228 I CA 1.492 62.811 61.300 0.032 0.000 1.365 228 I CB -0.281 37.755 38.000 0.059 0.000 1.064 228 I HN 0.220 nan 8.210 nan 0.000 0.410 229 L N 0.293 121.515 121.223 -0.002 0.000 1.910 229 L HA -0.266 4.074 4.340 0.000 0.000 0.221 229 L C 2.755 179.590 176.870 -0.058 0.000 1.084 229 L CA 2.106 56.913 54.840 -0.054 0.000 0.779 229 L CB -0.878 41.180 42.059 -0.001 0.000 0.888 229 L HN 0.310 nan 8.230 nan 0.000 0.432 230 S N -0.028 115.660 115.700 -0.020 0.000 2.474 230 S HA -0.030 4.440 4.470 0.000 0.000 0.235 230 S C 1.163 175.757 174.600 -0.010 0.000 0.997 230 S CA 0.444 58.636 58.200 -0.014 0.000 0.949 230 S CB -0.913 62.290 63.200 0.005 0.000 0.766 230 S HN 0.430 nan 8.310 nan 0.000 0.517 231 G N 1.165 109.962 108.800 -0.004 0.000 2.583 231 G HA2 0.455 4.416 3.960 0.000 0.000 0.275 231 G HA3 0.455 4.416 3.960 0.000 0.000 0.275 231 G C -0.288 174.611 174.900 -0.001 0.000 1.342 231 G CA -0.306 44.795 45.100 0.003 0.000 1.030 231 G HN 0.673 nan 8.290 nan 0.000 0.520 232 K N -3.052 117.352 120.400 0.007 0.000 2.491 232 K HA 0.578 4.898 4.320 0.000 0.000 0.275 232 K C -0.389 176.219 176.600 0.014 0.000 0.982 232 K CA -0.489 55.803 56.287 0.008 0.000 0.794 232 K CB 0.723 33.227 32.500 0.006 0.000 1.488 232 K HN 1.937 nan 8.250 nan 0.000 0.360 233 A N 0.041 122.869 122.820 0.014 0.000 2.917 233 A HA 0.049 4.369 4.320 0.000 0.000 0.286 233 A C -0.148 177.447 177.584 0.018 0.000 1.435 233 A CA 0.839 52.886 52.037 0.016 0.000 0.737 233 A CB -1.956 17.055 19.000 0.018 0.000 1.049 233 A HN 1.197 nan 8.150 nan 0.000 0.483 234 S N -1.225 114.485 115.700 0.017 0.000 2.677 234 S HA 0.255 4.726 4.470 0.000 0.000 0.328 234 S C -0.730 173.881 174.600 0.019 0.000 0.762 234 S CA 0.127 58.339 58.200 0.021 0.000 0.740 234 S CB 0.036 63.251 63.200 0.026 0.000 1.010 234 S HN 0.924 nan 8.310 nan 0.000 0.528 235 N N 3.189 121.900 118.700 0.019 0.000 2.761 235 N HA 0.368 5.108 4.740 0.000 0.000 0.317 235 N C -0.698 174.827 175.510 0.025 0.000 1.546 235 N CA -0.244 52.818 53.050 0.019 0.000 1.015 235 N CB 0.340 38.837 38.487 0.016 0.000 1.343 235 N HN 0.432 nan 8.380 nan 0.000 0.504 236 N N 0.921 119.639 118.700 0.031 0.000 2.884 236 N HA 0.135 4.875 4.740 0.000 0.000 0.211 236 N C -2.892 172.649 175.510 0.051 0.000 1.442 236 N CA -1.115 51.959 53.050 0.040 0.000 0.757 236 N CB 0.811 39.317 38.487 0.032 0.000 1.461 236 N HN 0.065 nan 8.380 nan 0.000 0.557 237 P HA 0.490 nan 4.420 nan 0.000 0.279 237 P C -2.478 174.882 177.300 0.101 0.000 1.282 237 P CA -0.744 62.390 63.100 0.058 0.000 0.788 237 P CB -0.319 31.398 31.700 0.028 0.000 1.139 238 P HA -0.059 nan 4.420 nan 0.000 0.269 238 P C -0.434 177.011 177.300 0.242 0.000 1.205 238 P CA 0.288 63.498 63.100 0.183 0.000 0.780 238 P CB 0.057 31.873 31.700 0.195 0.000 0.858 239 F N 2.281 122.298 119.950 0.113 0.000 2.411 239 F HA 0.276 4.804 4.527 0.000 0.000 0.355 239 F C -0.569 175.307 175.800 0.127 0.000 1.117 239 F CA -1.217 56.836 58.000 0.089 0.000 1.139 239 F CB 0.438 39.470 39.000 0.054 0.000 1.120 239 F HN -0.036 nan 8.300 nan 0.000 0.493 240 V N 8.212 127.954 119.914 -0.287 0.000 2.488 240 V HA 0.149 4.269 4.120 0.000 0.000 0.277 240 V C 0.501 176.140 176.094 -0.757 0.000 1.046 240 V CA -0.311 61.827 62.300 -0.271 0.000 0.986 240 V CB 0.828 32.688 31.823 0.063 0.000 0.989 240 V HN 0.606 nan 8.190 nan 0.000 0.475 241 I N 6.307 126.537 120.570 -0.568 0.000 2.361 241 I HA 0.276 4.446 4.170 0.000 0.000 0.282 241 I C 1.170 176.957 176.117 -0.549 0.000 1.075 241 I CA -0.207 60.705 61.300 -0.648 0.000 1.205 241 I CB 0.136 37.882 38.000 -0.424 0.000 1.406 241 I HN 0.826 nan 8.210 nan 0.000 0.481 242 H N 2.849 121.616 119.070 -0.504 0.000 2.652 242 H HA 0.310 4.866 4.556 0.000 0.000 0.274 242 H C -0.691 174.289 175.328 -0.580 0.000 1.021 242 H CA -0.392 55.410 56.048 -0.409 0.000 1.187 242 H CB 0.563 30.223 29.762 -0.170 0.000 1.505 242 H HN 0.618 nan 8.280 nan 0.000 0.530 243 D N -0.955 118.868 120.400 -0.962 0.000 2.851 243 D HA 0.063 4.703 4.640 0.000 0.000 0.339 243 D C 1.012 176.938 176.300 -0.622 0.000 1.347 243 D CA -0.829 52.788 54.000 -0.638 0.000 0.888 243 D CB 0.405 41.159 40.800 -0.076 0.000 1.431 243 D HN -0.201 nan 8.370 nan 0.000 0.509 244 M N -0.149 119.398 119.600 -0.089 0.000 2.229 244 M HA -0.024 4.457 4.480 0.000 0.000 0.264 244 M C 1.685 177.954 176.300 -0.052 0.000 1.063 244 M CA 1.460 56.773 55.300 0.022 0.000 1.114 244 M CB -0.944 31.715 32.600 0.099 0.000 1.387 244 M HN 0.674 nan 8.290 nan 0.000 0.420 245 E N 0.198 120.347 120.200 -0.084 0.000 2.028 245 E HA -0.162 4.188 4.350 0.000 0.000 0.190 245 E C 1.785 178.341 176.600 -0.074 0.000 0.984 245 E CA 2.050 58.415 56.400 -0.059 0.000 0.800 245 E CB 0.146 29.821 29.700 -0.042 0.000 0.758 245 E HN 0.557 nan 8.360 nan 0.000 0.448 246 T N 0.095 114.541 114.554 -0.180 0.000 2.867 246 T HA -0.167 4.183 4.350 0.000 0.000 0.268 246 T C 1.970 176.613 174.700 -0.095 0.000 1.057 246 T CA 1.022 63.047 62.100 -0.126 0.000 1.136 246 T CB -0.337 68.265 68.868 -0.442 0.000 0.874 246 T HN 0.153 nan 8.240 nan 0.000 0.466 247 L N 0.281 121.377 121.223 -0.212 0.000 2.275 247 L HA 0.189 4.529 4.340 0.000 0.000 0.215 247 L C 2.308 179.190 176.870 0.020 0.000 1.119 247 L CA 0.931 55.717 54.840 -0.090 0.000 0.790 247 L CB -0.739 41.310 42.059 -0.016 0.000 0.919 247 L HN 0.368 nan 8.230 nan 0.000 0.443 248 C N -0.900 118.406 119.300 0.011 0.000 2.492 248 C HA 0.007 4.467 4.460 0.000 0.000 0.279 248 C C 2.586 177.600 174.990 0.040 0.000 1.335 248 C CA 0.529 59.562 59.018 0.025 0.000 1.734 248 C CB -0.459 27.287 27.740 0.010 0.000 2.027 248 C HN 0.579 nan 8.230 nan 0.000 0.496 249 M N 1.093 120.730 119.600 0.063 0.000 2.066 249 M HA -0.105 4.375 4.480 0.000 0.000 0.259 249 M C 2.628 178.982 176.300 0.089 0.000 1.074 249 M CA 2.150 57.484 55.300 0.056 0.000 1.114 249 M CB -1.099 31.541 32.600 0.068 0.000 1.306 249 M HN 0.386 nan 8.290 nan 0.000 0.411 250 A N 1.500 124.452 122.820 0.221 0.000 1.870 250 A HA -0.313 4.007 4.320 0.000 0.000 0.219 250 A C 1.926 179.586 177.584 0.127 0.000 1.286 250 A CA 2.849 55.028 52.037 0.237 0.000 0.682 250 A CB -1.362 17.792 19.000 0.256 0.000 0.844 250 A HN 0.680 nan 8.150 nan 0.000 0.460 251 E N -0.086 120.177 120.200 0.103 0.000 2.209 251 E HA -0.231 4.119 4.350 0.000 0.000 0.196 251 E C 1.875 178.506 176.600 0.052 0.000 0.993 251 E CA 1.968 58.417 56.400 0.082 0.000 0.819 251 E CB -0.210 29.532 29.700 0.070 0.000 0.745 251 E HN 0.676 nan 8.360 nan 0.000 0.477 252 K N -0.201 120.222 120.400 0.037 0.000 2.007 252 K HA -0.139 4.181 4.320 0.000 0.000 0.206 252 K C 2.355 178.961 176.600 0.011 0.000 1.047 252 K CA 1.851 58.146 56.287 0.013 0.000 0.937 252 K CB -0.491 32.011 32.500 0.004 0.000 0.718 252 K HN 0.342 nan 8.250 nan 0.000 0.438 253 T N 0.254 114.815 114.554 0.012 0.000 2.867 253 T HA -0.134 4.217 4.350 0.000 0.000 0.268 253 T C 1.965 176.676 174.700 0.019 0.000 1.057 253 T CA 0.898 62.999 62.100 0.002 0.000 1.136 253 T CB -0.148 68.711 68.868 -0.016 0.000 0.874 253 T HN 0.136 nan 8.240 nan 0.000 0.466 254 L N 1.220 122.470 121.223 0.044 0.000 2.012 254 L HA 0.026 4.366 4.340 0.000 0.000 0.210 254 L C 2.577 179.485 176.870 0.063 0.000 1.073 254 L CA 1.569 56.448 54.840 0.064 0.000 0.748 254 L CB -0.402 41.715 42.059 0.097 0.000 0.891 254 L HN 0.251 nan 8.230 nan 0.000 0.431 255 V N -0.654 119.295 119.914 0.058 0.000 3.623 255 V HA 0.162 4.282 4.120 0.000 0.000 0.271 255 V C 1.715 177.828 176.094 0.031 0.000 1.248 255 V CA 0.489 62.824 62.300 0.058 0.000 1.156 255 V CB -1.254 30.595 31.823 0.042 0.000 0.870 255 V HN 0.535 nan 8.190 nan 0.000 0.453 256 A N 1.260 124.092 122.820 0.019 0.000 2.693 256 A HA -0.344 3.976 4.320 0.000 0.000 0.313 256 A C 1.540 179.125 177.584 0.002 0.000 1.522 256 A CA 2.178 54.219 52.037 0.006 0.000 0.965 256 A CB -1.366 17.637 19.000 0.006 0.000 0.939 256 A HN 0.741 nan 8.150 nan 0.000 0.484 257 K N -0.470 119.929 120.400 -0.001 0.000 2.644 257 K HA 0.463 4.783 4.320 0.000 0.000 0.198 257 K C -0.033 176.557 176.600 -0.018 0.000 1.113 257 K CA -0.009 56.274 56.287 -0.007 0.000 1.073 257 K CB 0.074 32.572 32.500 -0.002 0.000 0.811 257 K HN 0.554 nan 8.250 nan 0.000 0.508 258 L N 0.904 122.116 121.223 -0.018 0.000 3.083 258 L HA 0.398 4.738 4.340 0.000 0.000 0.286 258 L C -0.097 176.761 176.870 -0.021 0.000 1.307 258 L CA -0.552 54.273 54.840 -0.025 0.000 0.897 258 L CB 1.454 43.493 42.059 -0.033 0.000 1.306 258 L HN -0.112 nan 8.230 nan 0.000 0.569 259 V N 0.156 120.059 119.914 -0.018 0.000 3.047 259 V HA 0.501 4.621 4.120 0.000 0.000 0.374 259 V C 0.765 176.849 176.094 -0.016 0.000 1.399 259 V CA 0.933 63.222 62.300 -0.017 0.000 1.251 259 V CB 1.262 33.075 31.823 -0.018 0.000 1.228 259 V HN 0.578 nan 8.190 nan 0.000 0.589 260 A N -0.684 122.127 122.820 -0.016 0.000 1.781 260 A HA 0.150 4.470 4.320 0.000 0.000 0.180 260 A C 1.433 179.007 177.584 -0.017 0.000 1.996 260 A CA 0.656 52.684 52.037 -0.015 0.000 1.576 260 A CB -0.146 18.847 19.000 -0.013 0.000 1.609 260 A HN 0.383 nan 8.150 nan 0.000 0.304 261 N N 0.324 119.012 118.700 -0.020 0.000 2.051 261 N HA 0.210 4.950 4.740 0.000 0.000 0.192 261 N C 1.483 176.976 175.510 -0.027 0.000 1.049 261 N CA 2.937 55.973 53.050 -0.024 0.000 0.845 261 N CB -0.067 38.403 38.487 -0.028 0.000 1.031 261 N HN 0.978 nan 8.380 nan 0.000 0.425 262 G N -1.459 107.321 108.800 -0.032 0.000 3.246 262 G HA2 -0.098 3.862 3.960 0.000 0.000 0.218 262 G HA3 -0.098 3.862 3.960 0.000 0.000 0.218 262 G C -0.177 174.697 174.900 -0.043 0.000 0.978 262 G CA -0.052 45.028 45.100 -0.034 0.000 0.825 262 G HN 0.202 nan 8.290 nan 0.000 0.546 263 I N 2.111 122.648 120.570 -0.055 0.000 2.472 263 I HA 0.309 4.479 4.170 0.000 0.000 0.305 263 I C 0.765 176.850 176.117 -0.053 0.000 1.196 263 I CA 0.812 62.069 61.300 -0.072 0.000 1.613 263 I CB -0.449 37.487 38.000 -0.107 0.000 1.501 263 I HN 0.500 nan 8.210 nan 0.000 0.754 264 Q N 4.505 124.281 119.800 -0.040 0.000 1.985 264 Q HA 0.072 4.412 4.340 0.000 0.000 0.199 264 Q C -0.162 175.826 176.000 -0.020 0.000 0.776 264 Q CA -0.068 55.719 55.803 -0.026 0.000 0.988 264 Q CB 0.306 29.032 28.738 -0.020 0.000 1.224 264 Q HN 0.761 nan 8.270 nan 0.000 0.432 265 N N -0.016 118.669 118.700 -0.025 0.000 1.975 265 N HA 0.070 4.810 4.740 0.000 0.000 0.220 265 N C -1.073 174.425 175.510 -0.019 0.000 1.413 265 N CA -0.124 52.916 53.050 -0.016 0.000 0.722 265 N CB 0.281 38.761 38.487 -0.010 0.000 1.151 265 N HN -0.082 nan 8.380 nan 0.000 0.557 266 K N 1.902 122.283 120.400 -0.033 0.000 2.187 266 K HA 0.140 4.460 4.320 0.000 0.000 0.247 266 K C 0.320 176.902 176.600 -0.031 0.000 1.019 266 K CA -0.240 56.027 56.287 -0.034 0.000 0.893 266 K CB 0.442 32.909 32.500 -0.054 0.000 1.025 266 K HN 0.291 nan 8.250 nan 0.000 0.500 267 E N 0.287 120.473 120.200 -0.024 0.000 2.760 267 E HA -0.143 4.207 4.350 0.000 0.000 0.268 267 E C 0.104 176.667 176.600 -0.061 0.000 0.935 267 E CA 0.316 56.699 56.400 -0.028 0.000 0.960 267 E CB 0.260 29.953 29.700 -0.012 0.000 0.931 267 E HN 0.569 nan 8.360 nan 0.000 0.483 268 A N 4.004 126.785 122.820 -0.065 0.000 1.935 268 A HA -0.161 4.159 4.320 0.000 0.000 0.214 268 A C 1.882 179.362 177.584 -0.173 0.000 1.178 268 A CA 0.693 52.691 52.037 -0.065 0.000 0.640 268 A CB -0.285 18.720 19.000 0.008 0.000 0.825 268 A HN 0.752 nan 8.150 nan 0.000 0.447 269 E N 0.563 120.576 120.200 -0.313 0.000 2.208 269 E HA -0.190 4.161 4.350 0.000 0.000 0.202 269 E C 1.485 177.608 176.600 -0.795 0.000 1.014 269 E CA 1.747 57.696 56.400 -0.752 0.000 0.819 269 E CB -0.779 28.284 29.700 -1.061 0.000 0.735 269 E HN 0.434 nan 8.360 nan 0.000 0.469 270 V N 0.250 119.941 119.914 -0.372 0.000 3.650 270 V HA 0.085 4.205 4.120 0.000 0.000 0.271 270 V C 2.093 178.136 176.094 -0.084 0.000 1.281 270 V CA 0.409 62.654 62.300 -0.093 0.000 1.120 270 V CB -0.328 31.493 31.823 -0.004 0.000 0.856 270 V HN 0.024 nan 8.190 nan 0.000 0.443 271 R N 0.548 121.001 120.500 -0.078 0.000 2.100 271 R HA 0.181 4.521 4.340 0.000 0.000 0.220 271 R C 2.083 178.417 176.300 0.056 0.000 1.091 271 R CA 1.137 57.217 56.100 -0.033 0.000 0.986 271 R CB -0.211 30.075 30.300 -0.023 0.000 0.888 271 R HN 0.447 nan 8.270 nan 0.000 0.444 272 I N 0.237 120.840 120.570 0.055 0.000 2.493 272 I HA -0.223 3.947 4.170 0.000 0.000 0.254 272 I C 1.825 178.060 176.117 0.196 0.000 1.160 272 I CA 1.053 62.416 61.300 0.106 0.000 1.445 272 I CB -0.326 37.705 38.000 0.051 0.000 1.086 272 I HN 0.171 nan 8.210 nan 0.000 0.433 273 F N 0.851 120.818 119.950 0.028 0.000 2.802 273 F HA -0.087 4.440 4.527 0.000 0.000 0.300 273 F C 2.068 177.923 175.800 0.093 0.000 1.168 273 F CA 0.452 58.492 58.000 0.066 0.000 1.433 273 F CB -0.113 38.929 39.000 0.070 0.000 1.115 273 F HN 0.153 nan 8.300 nan 0.000 0.582 274 H N -0.576 118.541 119.070 0.077 0.000 2.393 274 H HA -0.029 4.527 4.556 0.000 0.000 0.301 274 H C 2.189 177.558 175.328 0.067 0.000 1.019 274 H CA 1.390 57.432 56.048 -0.011 0.000 1.311 274 H CB -0.277 29.424 29.762 -0.102 0.000 1.475 274 H HN 0.369 nan 8.280 nan 0.000 0.572 275 C N 1.222 120.620 119.300 0.162 0.000 2.359 275 C HA -0.242 4.218 4.460 0.000 0.000 0.277 275 C C 3.052 178.085 174.990 0.072 0.000 1.192 275 C CA 1.105 60.197 59.018 0.124 0.000 1.759 275 C CB -1.478 26.345 27.740 0.138 0.000 2.038 275 C HN 0.688 nan 8.230 nan 0.000 0.448 276 C N 0.677 120.034 119.300 0.096 0.000 2.388 276 C HA -0.219 4.241 4.460 0.000 0.000 0.295 276 C C 2.581 177.603 174.990 0.053 0.000 1.287 276 C CA 1.384 60.452 59.018 0.082 0.000 1.836 276 C CB -2.018 25.793 27.740 0.119 0.000 1.985 276 C HN 0.702 nan 8.230 nan 0.000 0.528 277 Q N -1.773 118.033 119.800 0.011 0.000 2.259 277 Q HA 0.019 4.359 4.340 0.000 0.000 0.201 277 Q C 1.817 177.798 176.000 -0.032 0.000 0.938 277 Q CA 0.908 56.697 55.803 -0.024 0.000 0.872 277 Q CB -0.102 28.573 28.738 -0.106 0.000 0.971 277 Q HN 0.633 nan 8.270 nan 0.000 0.494 278 C N 1.152 120.424 119.300 -0.047 0.000 2.460 278 C HA 0.097 4.558 4.460 0.000 0.000 0.322 278 C C 1.137 176.173 174.990 0.077 0.000 1.333 278 C CA 0.445 59.477 59.018 0.023 0.000 1.631 278 C CB -1.340 26.432 27.740 0.054 0.000 1.672 278 C HN 0.426 nan 8.230 nan 0.000 0.596 279 T N -2.187 112.397 114.554 0.049 0.000 3.252 279 T HA 0.054 4.404 4.350 0.000 0.000 0.295 279 T C 0.764 175.464 174.700 0.001 0.000 0.897 279 T CA 0.154 62.277 62.100 0.038 0.000 0.905 279 T CB 0.179 69.067 68.868 0.035 0.000 1.202 279 T HN 0.232 nan 8.240 nan 0.000 0.592 280 S N 1.129 116.835 115.700 0.011 0.000 2.558 280 S HA 0.488 4.958 4.470 0.000 0.000 0.238 280 S C 0.546 175.149 174.600 0.005 0.000 1.183 280 S CA -0.234 57.968 58.200 0.003 0.000 1.185 280 S CB 0.114 63.333 63.200 0.031 0.000 1.003 280 S HN 0.192 nan 8.310 nan 0.000 0.478 281 V N -0.496 119.421 119.914 0.006 0.000 3.119 281 V HA 0.166 4.286 4.120 0.000 0.000 0.245 281 V C 1.878 177.963 176.094 -0.015 0.000 1.598 281 V CA -0.115 62.192 62.300 0.011 0.000 1.116 281 V CB 0.099 31.956 31.823 0.057 0.000 0.981 281 V HN 0.280 nan 8.190 nan 0.000 0.430 282 E N 0.957 121.161 120.200 0.007 0.000 2.006 282 E HA -0.171 4.179 4.350 0.000 0.000 0.192 282 E C 2.141 178.708 176.600 -0.054 0.000 0.993 282 E CA 2.046 58.446 56.400 0.000 0.000 0.808 282 E CB -0.322 29.401 29.700 0.039 0.000 0.764 282 E HN 0.470 nan 8.360 nan 0.000 0.449 283 T N 1.412 115.934 114.554 -0.054 0.000 2.699 283 T HA -0.136 4.214 4.350 0.000 0.000 0.268 283 T C 2.037 176.704 174.700 -0.055 0.000 1.036 283 T CA 1.377 63.444 62.100 -0.055 0.000 1.147 283 T CB -0.172 68.652 68.868 -0.074 0.000 0.862 283 T HN -0.046 nan 8.240 nan 0.000 0.446 284 V N 1.161 121.031 119.914 -0.074 0.000 2.667 284 V HA -0.109 4.011 4.120 0.000 0.000 0.252 284 V C 2.616 178.647 176.094 -0.105 0.000 1.065 284 V CA 1.808 64.052 62.300 -0.093 0.000 1.083 284 V CB -0.862 30.902 31.823 -0.098 0.000 0.692 284 V HN 0.542 nan 8.190 nan 0.000 0.468 285 T N -0.392 114.080 114.554 -0.137 0.000 2.942 285 T HA -0.095 4.255 4.350 0.000 0.000 0.265 285 T C 1.726 176.300 174.700 -0.209 0.000 1.062 285 T CA 1.075 63.049 62.100 -0.209 0.000 1.139 285 T CB -0.111 68.543 68.868 -0.358 0.000 0.883 285 T HN 0.587 nan 8.240 nan 0.000 0.468 286 E N 0.958 121.041 120.200 -0.195 0.000 2.152 286 E HA 0.064 4.414 4.350 0.000 0.000 0.192 286 E C 1.967 178.394 176.600 -0.289 0.000 0.983 286 E CA 0.547 56.765 56.400 -0.303 0.000 0.818 286 E CB -0.159 29.332 29.700 -0.348 0.000 0.758 286 E HN 0.375 nan 8.360 nan 0.000 0.467 287 L N 0.624 121.816 121.223 -0.053 0.000 2.395 287 L HA -0.068 4.272 4.340 0.000 0.000 0.218 287 L C 1.955 178.847 176.870 0.036 0.000 1.130 287 L CA 0.809 55.730 54.840 0.135 0.000 0.826 287 L CB 0.031 42.164 42.059 0.124 0.000 0.941 287 L HN 0.165 nan 8.230 nan 0.000 0.451 288 T N -1.588 112.922 114.554 -0.073 0.000 3.009 288 T HA -0.041 4.309 4.350 0.000 0.000 0.258 288 T C 1.679 176.296 174.700 -0.138 0.000 1.063 288 T CA 0.503 62.538 62.100 -0.108 0.000 1.139 288 T CB 0.187 69.001 68.868 -0.090 0.000 0.890 288 T HN 0.198 nan 8.240 nan 0.000 0.471 289 E N 1.037 121.152 120.200 -0.141 0.000 2.051 289 E HA 0.025 4.376 4.350 0.000 0.000 0.189 289 E C 1.853 178.363 176.600 -0.151 0.000 0.979 289 E CA 0.631 56.949 56.400 -0.137 0.000 0.803 289 E CB -0.459 29.150 29.700 -0.152 0.000 0.761 289 E HN 0.520 nan 8.360 nan 0.000 0.451 290 F N 1.894 121.669 119.950 -0.291 0.000 2.202 290 F HA -0.156 4.372 4.527 0.000 0.000 0.301 290 F C 2.062 177.744 175.800 -0.197 0.000 1.082 290 F CA 1.487 59.344 58.000 -0.239 0.000 1.313 290 F CB -0.201 38.633 39.000 -0.277 0.000 1.024 290 F HN -0.039 nan 8.300 nan 0.000 0.495 291 A N 1.153 123.611 122.820 -0.604 0.000 1.898 291 A HA -0.136 4.184 4.320 0.000 0.000 0.214 291 A C 2.038 179.014 177.584 -1.013 0.000 1.183 291 A CA 1.341 52.763 52.037 -1.024 0.000 0.622 291 A CB -0.769 17.605 19.000 -1.044 0.000 0.824 291 A HN 0.561 nan 8.150 nan 0.000 0.444 292 K N -0.403 119.714 120.400 -0.472 0.000 2.546 292 K HA 0.462 4.782 4.320 0.000 0.000 0.198 292 K C 0.746 177.318 176.600 -0.047 0.000 1.028 292 K CA 0.708 56.995 56.287 0.000 0.000 1.150 292 K CB 0.012 32.594 32.500 0.136 0.000 0.876 292 K HN 0.225 nan 8.250 nan 0.000 0.508 293 A N 0.874 123.573 122.820 -0.201 0.000 2.469 293 A HA 0.311 4.631 4.320 0.000 0.000 0.245 293 A C 0.391 177.875 177.584 -0.168 0.000 1.221 293 A CA -0.536 51.416 52.037 -0.143 0.000 0.946 293 A CB 0.226 19.141 19.000 -0.142 0.000 1.049 293 A HN 0.281 nan 8.150 nan 0.000 0.529 294 I N 2.153 122.567 120.570 -0.259 0.000 2.379 294 I HA 0.179 4.350 4.170 0.000 0.000 0.290 294 I C -2.370 173.745 176.117 -0.003 0.000 1.063 294 I CA -1.993 59.189 61.300 -0.196 0.000 1.351 294 I CB 0.956 38.772 38.000 -0.307 0.000 1.410 294 I HN -0.003 nan 8.210 nan 0.000 0.505 295 P HA -0.148 nan 4.420 nan 0.000 0.257 295 P C 0.977 178.319 177.300 0.070 0.000 1.144 295 P CA 1.228 64.353 63.100 0.041 0.000 0.761 295 P CB 0.332 32.054 31.700 0.037 0.000 0.734 296 G N 3.056 111.894 108.800 0.065 0.000 2.328 296 G HA2 -0.409 3.551 3.960 0.000 0.000 0.256 296 G HA3 -0.409 3.551 3.960 0.000 0.000 0.256 296 G C 0.928 175.866 174.900 0.064 0.000 1.014 296 G CA 0.399 45.533 45.100 0.057 0.000 0.620 296 G HN 0.527 nan 8.290 nan 0.000 0.530 297 F N 2.333 122.265 119.950 -0.029 0.000 2.161 297 F HA 0.170 4.697 4.527 0.000 0.000 0.300 297 F C 2.642 178.423 175.800 -0.033 0.000 1.089 297 F CA 2.335 60.313 58.000 -0.037 0.000 1.282 297 F CB -0.409 38.546 39.000 -0.075 0.000 1.010 297 F HN 0.387 nan 8.300 nan 0.000 0.485 298 A N 0.160 123.040 122.820 0.099 0.000 2.178 298 A HA -0.180 4.141 4.320 0.000 0.000 0.218 298 A C 1.934 179.461 177.584 -0.094 0.000 1.157 298 A CA 1.648 53.695 52.037 0.016 0.000 0.689 298 A CB -1.098 17.944 19.000 0.070 0.000 0.787 298 A HN 0.669 nan 8.150 nan 0.000 0.465 299 N N 0.127 118.766 118.700 -0.102 0.000 2.047 299 N HA -0.007 4.734 4.740 0.000 0.000 0.193 299 N C -0.050 175.378 175.510 -0.136 0.000 1.055 299 N CA 0.488 53.489 53.050 -0.082 0.000 0.847 299 N CB -0.517 37.948 38.487 -0.036 0.000 1.038 299 N HN 0.432 nan 8.380 nan 0.000 0.427 300 L N 2.570 123.672 121.223 -0.203 0.000 2.931 300 L HA -0.154 4.186 4.340 0.000 0.000 0.321 300 L C 0.220 176.966 176.870 -0.208 0.000 1.210 300 L CA -0.146 54.551 54.840 -0.238 0.000 0.856 300 L CB -0.565 41.263 42.059 -0.385 0.000 1.164 300 L HN 0.388 nan 8.230 nan 0.000 0.527 301 D N 3.765 124.073 120.400 -0.154 0.000 2.531 301 D HA -0.043 4.597 4.640 0.000 0.000 0.239 301 D C 0.935 177.162 176.300 -0.122 0.000 1.144 301 D CA -0.302 53.630 54.000 -0.114 0.000 0.869 301 D CB 0.866 41.611 40.800 -0.091 0.000 1.160 301 D HN 0.486 nan 8.370 nan 0.000 0.484 302 L N 4.647 125.812 121.223 -0.096 0.000 2.040 302 L HA -0.344 3.996 4.340 0.000 0.000 0.228 302 L C 1.691 178.521 176.870 -0.067 0.000 1.092 302 L CA 2.387 57.180 54.840 -0.078 0.000 0.805 302 L CB -1.607 40.425 42.059 -0.044 0.000 0.905 302 L HN 0.707 nan 8.230 nan 0.000 0.443 303 N N -0.434 118.234 118.700 -0.054 0.000 2.133 303 N HA -0.265 4.475 4.740 0.000 0.000 0.193 303 N C 1.618 177.100 175.510 -0.047 0.000 1.012 303 N CA 2.044 55.069 53.050 -0.041 0.000 0.871 303 N CB -0.324 38.141 38.487 -0.035 0.000 1.011 303 N HN 0.615 nan 8.380 nan 0.000 0.435 304 D N 0.115 120.470 120.400 -0.076 0.000 2.194 304 D HA 0.005 4.646 4.640 0.000 0.000 0.204 304 D C 1.697 177.940 176.300 -0.095 0.000 0.964 304 D CA 0.600 54.549 54.000 -0.085 0.000 0.846 304 D CB 0.019 40.741 40.800 -0.130 0.000 0.962 304 D HN 0.387 nan 8.370 nan 0.000 0.490 305 Q N -0.465 119.250 119.800 -0.140 0.000 2.436 305 Q HA -0.017 4.323 4.340 0.000 0.000 0.209 305 Q C 1.747 177.780 176.000 0.055 0.000 0.965 305 Q CA 0.366 56.088 55.803 -0.134 0.000 0.910 305 Q CB 0.557 29.157 28.738 -0.229 0.000 0.980 305 Q HN 0.211 nan 8.270 nan 0.000 0.491 306 V N -0.176 119.741 119.914 0.005 0.000 2.725 306 V HA -0.130 3.990 4.120 0.000 0.000 0.247 306 V C 1.933 178.010 176.094 -0.028 0.000 1.058 306 V CA 1.695 63.993 62.300 -0.003 0.000 1.080 306 V CB -0.053 31.756 31.823 -0.024 0.000 0.713 306 V HN 0.354 nan 8.190 nan 0.000 0.465 307 T N 0.333 114.884 114.554 -0.005 0.000 2.904 307 T HA -0.021 4.329 4.350 0.000 0.000 0.267 307 T C 1.858 176.612 174.700 0.092 0.000 1.059 307 T CA 1.109 63.225 62.100 0.028 0.000 1.137 307 T CB -0.138 68.784 68.868 0.090 0.000 0.879 307 T HN 0.254 nan 8.240 nan 0.000 0.467 308 L N 0.035 121.321 121.223 0.105 0.000 2.217 308 L HA 0.149 4.489 4.340 0.000 0.000 0.211 308 L C 2.027 178.977 176.870 0.134 0.000 1.107 308 L CA 0.880 55.817 54.840 0.161 0.000 0.783 308 L CB -0.186 42.014 42.059 0.235 0.000 0.919 308 L HN 0.250 nan 8.230 nan 0.000 0.442 309 L N -0.901 120.374 121.223 0.086 0.000 2.554 309 L HA -0.027 4.313 4.340 0.000 0.000 0.225 309 L C 2.328 179.133 176.870 -0.110 0.000 1.104 309 L CA 0.260 55.103 54.840 0.005 0.000 0.866 309 L CB -0.010 42.062 42.059 0.021 0.000 1.047 309 L HN 0.146 nan 8.230 nan 0.000 0.468 310 K N -0.337 119.958 120.400 -0.175 0.000 2.137 310 K HA -0.110 4.210 4.320 0.000 0.000 0.202 310 K C 1.658 178.021 176.600 -0.396 0.000 1.052 310 K CA 1.288 57.363 56.287 -0.353 0.000 0.961 310 K CB 0.098 32.297 32.500 -0.502 0.000 0.741 310 K HN 0.142 nan 8.250 nan 0.000 0.452 311 Y N -0.733 119.551 120.300 -0.027 0.000 2.503 311 Y HA 0.233 4.784 4.550 0.000 0.000 0.278 311 Y C 2.161 178.057 175.900 -0.007 0.000 1.111 311 Y CA 0.649 58.752 58.100 0.005 0.000 1.270 311 Y CB 0.110 38.585 38.460 0.025 0.000 1.063 311 Y HN 0.163 nan 8.280 nan 0.000 0.548 312 G N -0.859 107.988 108.800 0.078 0.000 2.603 312 G HA2 -0.096 3.864 3.960 0.000 0.000 0.214 312 G HA3 -0.096 3.864 3.960 0.000 0.000 0.214 312 G C 1.789 176.656 174.900 -0.054 0.000 1.140 312 G CA 0.763 45.882 45.100 0.033 0.000 0.800 312 G HN 0.274 nan 8.290 nan 0.000 0.533 313 V N 0.510 120.322 119.914 -0.170 0.000 2.250 313 V HA -0.287 3.833 4.120 0.000 0.000 0.250 313 V C 2.369 178.282 176.094 -0.300 0.000 1.060 313 V CA 2.121 64.245 62.300 -0.293 0.000 1.030 313 V CB -0.574 30.943 31.823 -0.510 0.000 0.643 313 V HN 0.438 nan 8.190 nan 0.000 0.445 314 Y N 0.949 121.182 120.300 -0.111 0.000 2.200 314 Y HA -0.102 4.448 4.550 0.000 0.000 0.290 314 Y C 2.577 178.358 175.900 -0.199 0.000 1.137 314 Y CA 1.770 59.738 58.100 -0.219 0.000 1.163 314 Y CB -0.839 37.586 38.460 -0.058 0.000 0.988 314 Y HN 0.413 nan 8.280 nan 0.000 0.518 315 E N -0.099 120.165 120.200 0.106 0.000 2.051 315 E HA -0.211 4.140 4.350 0.000 0.000 0.192 315 E C 2.454 179.040 176.600 -0.023 0.000 0.991 315 E CA 1.151 57.597 56.400 0.076 0.000 0.799 315 E CB -0.329 29.396 29.700 0.042 0.000 0.748 315 E HN 0.425 nan 8.360 nan 0.000 0.449 316 A N 1.044 123.823 122.820 -0.068 0.000 1.908 316 A HA -0.216 4.104 4.320 0.000 0.000 0.218 316 A C 2.195 179.686 177.584 -0.155 0.000 1.181 316 A CA 1.300 53.282 52.037 -0.092 0.000 0.627 316 A CB -0.677 18.284 19.000 -0.066 0.000 0.818 316 A HN 0.162 nan 8.150 nan 0.000 0.445 317 I N -1.640 118.786 120.570 -0.241 0.000 2.099 317 I HA -0.267 3.903 4.170 0.000 0.000 0.239 317 I C 2.230 178.149 176.117 -0.330 0.000 1.066 317 I CA 1.551 62.645 61.300 -0.343 0.000 1.324 317 I CB -0.406 37.296 38.000 -0.497 0.000 1.037 317 I HN 0.323 nan 8.210 nan 0.000 0.401 318 F N 0.858 120.687 119.950 -0.202 0.000 2.216 318 F HA -0.190 4.337 4.527 0.000 0.000 0.300 318 F C 2.504 178.106 175.800 -0.329 0.000 1.085 318 F CA 1.008 58.824 58.000 -0.307 0.000 1.326 318 F CB -1.282 37.462 39.000 -0.427 0.000 1.027 318 F HN 0.032 nan 8.300 nan 0.000 0.497 319 A N 0.171 122.924 122.820 -0.112 0.000 1.858 319 A HA -0.205 4.115 4.320 0.000 0.000 0.216 319 A C 2.281 179.774 177.584 -0.152 0.000 1.190 319 A CA 1.903 53.843 52.037 -0.163 0.000 0.617 319 A CB -0.731 18.293 19.000 0.040 0.000 0.827 319 A HN 0.331 nan 8.150 nan 0.000 0.443 320 M N -0.716 118.810 119.600 -0.123 0.000 2.254 320 M HA 0.037 4.517 4.480 0.000 0.000 0.265 320 M C 2.020 178.258 176.300 -0.103 0.000 1.066 320 M CA 0.700 55.928 55.300 -0.121 0.000 1.123 320 M CB -0.378 32.083 32.600 -0.233 0.000 1.388 320 M HN 0.338 nan 8.290 nan 0.000 0.425 321 L N 0.244 121.399 121.223 -0.114 0.000 2.197 321 L HA -0.239 4.101 4.340 0.000 0.000 0.215 321 L C 2.114 178.936 176.870 -0.081 0.000 1.095 321 L CA 1.486 56.269 54.840 -0.095 0.000 0.764 321 L CB -0.448 41.578 42.059 -0.054 0.000 0.897 321 L HN 0.346 nan 8.230 nan 0.000 0.436 322 S N -1.047 114.624 115.700 -0.048 0.000 2.428 322 S HA -0.098 4.372 4.470 0.000 0.000 0.230 322 S C 2.006 176.626 174.600 0.033 0.000 1.014 322 S CA 1.072 59.275 58.200 0.005 0.000 0.957 322 S CB 0.107 63.342 63.200 0.057 0.000 0.784 322 S HN 0.467 nan 8.310 nan 0.000 0.499 323 S N 1.796 117.511 115.700 0.026 0.000 2.368 323 S HA -0.085 4.385 4.470 0.000 0.000 0.225 323 S C 2.055 176.682 174.600 0.046 0.000 1.030 323 S CA 1.414 59.644 58.200 0.051 0.000 0.999 323 S CB -0.475 62.753 63.200 0.047 0.000 0.844 323 S HN 0.607 nan 8.310 nan 0.000 0.459 324 V N -0.893 119.034 119.914 0.020 0.000 3.623 324 V HA 0.270 4.390 4.120 0.000 0.000 0.271 324 V C 0.523 176.658 176.094 0.069 0.000 1.248 324 V CA 0.186 62.513 62.300 0.044 0.000 1.156 324 V CB -1.075 30.761 31.823 0.022 0.000 0.870 324 V HN 0.303 nan 8.190 nan 0.000 0.453 325 M N 2.438 122.051 119.600 0.023 0.000 2.649 325 M HA 0.558 5.038 4.480 0.000 0.000 0.294 325 M C -0.179 176.216 176.300 0.159 0.000 1.206 325 M CA -0.402 54.916 55.300 0.030 0.000 0.928 325 M CB 1.539 33.988 32.600 -0.253 0.000 1.571 325 M HN 0.520 nan 8.290 nan 0.000 0.501 326 N N -0.157 118.722 118.700 0.300 0.000 3.127 326 N HA 0.113 4.853 4.740 0.000 0.000 0.239 326 N C -0.851 174.886 175.510 0.377 0.000 1.407 326 N CA -0.937 52.278 53.050 0.274 0.000 0.891 326 N CB 0.601 39.219 38.487 0.219 0.000 1.447 326 N HN 0.629 nan 8.380 nan 0.000 0.507 327 K N -1.044 119.504 120.400 0.247 0.000 2.589 327 K HA -0.042 4.278 4.320 0.000 0.000 0.195 327 K C -0.269 176.407 176.600 0.127 0.000 1.042 327 K CA 1.561 57.964 56.287 0.192 0.000 0.940 327 K CB -0.085 32.482 32.500 0.111 0.000 0.776 327 K HN 0.430 nan 8.250 nan 0.000 0.487 328 D N -0.120 120.403 120.400 0.206 0.000 2.479 328 D HA 0.179 4.819 4.640 0.000 0.000 0.216 328 D C 0.293 176.721 176.300 0.214 0.000 1.110 328 D CA 0.677 54.780 54.000 0.172 0.000 0.841 328 D CB 1.357 42.285 40.800 0.214 0.000 1.040 328 D HN 0.396 nan 8.370 nan 0.000 0.505 329 G N 1.053 110.076 108.800 0.371 0.000 2.340 329 G HA2 0.310 4.270 3.960 0.000 0.000 0.300 329 G HA3 0.310 4.270 3.960 0.000 0.000 0.300 329 G C -0.829 174.333 174.900 0.437 0.000 1.488 329 G CA -0.702 44.490 45.100 0.152 0.000 0.878 329 G HN 0.001 nan 8.290 nan 0.000 0.618 330 M N -0.201 119.555 119.600 0.260 0.000 2.649 330 M HA 0.866 5.346 4.480 0.000 0.000 0.294 330 M C -0.816 175.544 176.300 0.101 0.000 1.206 330 M CA -0.934 54.466 55.300 0.168 0.000 0.928 330 M CB 1.575 34.168 32.600 -0.011 0.000 1.571 330 M HN 0.357 nan 8.290 nan 0.000 0.501 331 L N 2.270 123.608 121.223 0.191 0.000 2.309 331 L HA 0.699 5.039 4.340 0.000 0.000 0.282 331 L C -0.356 176.580 176.870 0.110 0.000 1.036 331 L CA -0.992 53.981 54.840 0.222 0.000 0.806 331 L CB 1.748 43.938 42.059 0.219 0.000 1.220 331 L HN 0.727 nan 8.230 nan 0.000 0.429 332 V N 0.572 120.559 119.914 0.121 0.000 3.046 332 V HA 0.855 4.975 4.120 0.000 0.000 0.316 332 V C 0.362 176.552 176.094 0.160 0.000 1.104 332 V CA -0.657 61.703 62.300 0.101 0.000 1.006 332 V CB 1.539 33.417 31.823 0.093 0.000 1.058 332 V HN 1.001 nan 8.190 nan 0.000 0.440 333 A N 1.688 124.620 122.820 0.186 0.000 2.251 333 A HA -0.192 4.128 4.320 0.000 0.000 0.283 333 A C 0.447 178.394 177.584 0.606 0.000 1.415 333 A CA 1.251 53.543 52.037 0.426 0.000 0.742 333 A CB -2.658 16.536 19.000 0.324 0.000 1.151 333 A HN 2.273 nan 8.150 nan 0.000 0.354 334 Y N -2.896 117.443 120.300 0.064 0.000 4.324 334 Y HA -0.205 4.345 4.550 0.000 0.000 0.224 334 Y C 2.006 177.947 175.900 0.068 0.000 1.113 334 Y CA 1.446 59.581 58.100 0.058 0.000 1.887 334 Y CB -1.634 36.856 38.460 0.050 0.000 1.602 334 Y HN 2.480 nan 8.280 nan 0.000 0.654 335 G N -1.120 107.802 108.800 0.204 0.000 2.175 335 G HA2 -0.358 3.602 3.960 0.000 0.000 0.244 335 G HA3 -0.358 3.602 3.960 0.000 0.000 0.244 335 G C 0.615 175.623 174.900 0.180 0.000 0.982 335 G CA 0.447 45.649 45.100 0.171 0.000 0.641 335 G HN 0.570 nan 8.290 nan 0.000 0.527 336 N N 0.309 119.131 118.700 0.203 0.000 2.216 336 N HA 0.305 5.045 4.740 0.000 0.000 0.183 336 N C 1.393 177.039 175.510 0.226 0.000 1.017 336 N CA 1.024 54.186 53.050 0.187 0.000 0.861 336 N CB 0.079 38.666 38.487 0.166 0.000 0.986 336 N HN 0.643 nan 8.380 nan 0.000 0.428 337 G N -0.692 108.250 108.800 0.236 0.000 2.511 337 G HA2 0.572 4.532 3.960 0.000 0.000 0.318 337 G HA3 0.572 4.532 3.960 0.000 0.000 0.318 337 G C -1.780 173.268 174.900 0.246 0.000 1.210 337 G CA -0.523 44.720 45.100 0.239 0.000 0.969 337 G HN 0.138 nan 8.290 nan 0.000 0.484 338 F N 1.692 121.655 119.950 0.021 0.000 2.745 338 F HA 0.531 5.058 4.527 0.000 0.000 0.343 338 F C -0.694 175.110 175.800 0.006 0.000 1.196 338 F CA -1.041 56.980 58.000 0.036 0.000 1.021 338 F CB 1.189 40.214 39.000 0.043 0.000 1.297 338 F HN 0.400 nan 8.300 nan 0.000 0.486 339 I N 6.567 126.829 120.570 -0.513 0.000 2.371 339 I HA 0.238 4.408 4.170 0.000 0.000 0.290 339 I C 0.391 176.140 176.117 -0.614 0.000 1.028 339 I CA -0.109 60.966 61.300 -0.375 0.000 1.345 339 I CB 1.000 38.955 38.000 -0.076 0.000 1.407 339 I HN 0.766 nan 8.210 nan 0.000 0.501 340 T N 3.890 118.242 114.554 -0.338 0.000 2.919 340 T HA 0.136 4.486 4.350 0.000 0.000 0.302 340 T C 1.199 175.819 174.700 -0.133 0.000 1.031 340 T CA -0.294 61.685 62.100 -0.203 0.000 1.127 340 T CB 1.139 70.031 68.868 0.040 0.000 0.952 340 T HN 0.813 nan 8.240 nan 0.000 0.540 341 R N 1.078 121.434 120.500 -0.239 0.000 2.083 341 R HA -0.129 4.211 4.340 0.000 0.000 0.237 341 R C 2.190 178.343 176.300 -0.245 0.000 1.137 341 R CA 1.483 57.294 56.100 -0.482 0.000 0.951 341 R CB -0.212 29.643 30.300 -0.741 0.000 0.851 341 R HN 0.770 nan 8.270 nan 0.000 0.434 342 E N 0.359 120.492 120.200 -0.112 0.000 2.033 342 E HA -0.244 4.106 4.350 0.000 0.000 0.199 342 E C 1.662 178.273 176.600 0.018 0.000 1.011 342 E CA 1.370 57.748 56.400 -0.037 0.000 0.815 342 E CB -0.614 29.094 29.700 0.014 0.000 0.755 342 E HN 0.317 nan 8.360 nan 0.000 0.451 343 F N 1.290 121.204 119.950 -0.059 0.000 2.176 343 F HA -0.255 4.272 4.527 0.000 0.000 0.301 343 F C 1.993 177.775 175.800 -0.031 0.000 1.071 343 F CA 1.270 59.250 58.000 -0.033 0.000 1.289 343 F CB -0.317 38.664 39.000 -0.031 0.000 1.028 343 F HN -0.036 nan 8.300 nan 0.000 0.494 344 L N 0.438 121.478 121.223 -0.305 0.000 2.095 344 L HA -0.097 4.243 4.340 0.000 0.000 0.204 344 L C 1.427 178.170 176.870 -0.211 0.000 1.080 344 L CA 1.332 55.961 54.840 -0.351 0.000 0.759 344 L CB -0.906 41.067 42.059 -0.144 0.000 0.914 344 L HN 0.033 nan 8.230 nan 0.000 0.439 345 K N 0.174 120.492 120.400 -0.137 0.000 2.142 345 K HA 0.290 4.610 4.320 0.000 0.000 0.250 345 K C 0.307 176.863 176.600 -0.072 0.000 1.148 345 K CA 0.733 56.970 56.287 -0.083 0.000 1.040 345 K CB 0.274 32.730 32.500 -0.074 0.000 1.569 345 K HN 0.203 nan 8.250 nan 0.000 0.361 346 S N 1.782 117.433 115.700 -0.082 0.000 1.936 346 S HA -0.003 4.467 4.470 0.000 0.000 0.184 346 S C 0.137 174.704 174.600 -0.056 0.000 0.757 346 S CA -0.591 57.581 58.200 -0.048 0.000 1.740 346 S CB -0.606 62.582 63.200 -0.020 0.000 1.156 346 S HN 0.356 nan 8.310 nan 0.000 0.474 347 L N 4.023 125.178 121.223 -0.113 0.000 2.467 347 L HA 0.383 4.723 4.340 0.000 0.000 0.270 347 L C 1.089 177.984 176.870 0.041 0.000 1.205 347 L CA -0.428 54.364 54.840 -0.080 0.000 0.828 347 L CB 0.229 42.211 42.059 -0.128 0.000 1.101 347 L HN 0.453 nan 8.230 nan 0.000 0.479 348 R N 2.024 122.579 120.500 0.090 0.000 2.570 348 R HA 0.112 4.453 4.340 0.000 0.000 0.277 348 R C -0.312 176.097 176.300 0.182 0.000 1.039 348 R CA -0.452 55.722 56.100 0.123 0.000 1.065 348 R CB 0.389 30.767 30.300 0.130 0.000 0.964 348 R HN 0.454 nan 8.270 nan 0.000 0.428 349 K N 2.688 123.127 120.400 0.065 0.000 2.455 349 K HA -0.028 4.292 4.320 0.000 0.000 0.269 349 K C -1.483 175.043 176.600 -0.123 0.000 0.972 349 K CA -0.722 55.554 56.287 -0.019 0.000 0.938 349 K CB 0.469 32.943 32.500 -0.043 0.000 0.931 349 K HN 0.610 nan 8.250 nan 0.000 0.507 350 P HA 0.004 nan 4.420 nan 0.000 0.261 350 P C 0.519 177.650 177.300 -0.283 0.000 1.352 350 P CA 0.343 63.271 63.100 -0.286 0.000 0.891 350 P CB 0.180 31.689 31.700 -0.319 0.000 1.383 351 F N 1.797 121.718 119.950 -0.049 0.000 2.046 351 F HA -0.211 4.316 4.527 0.000 0.000 0.297 351 F C 2.678 178.441 175.800 -0.062 0.000 1.123 351 F CA 1.757 59.724 58.000 -0.055 0.000 1.199 351 F CB -2.006 36.964 39.000 -0.051 0.000 0.972 351 F HN 0.116 nan 8.300 nan 0.000 0.474 352 C N -0.195 119.178 119.300 0.121 0.000 2.370 352 C HA -0.199 4.261 4.460 0.000 0.000 0.311 352 C C 1.165 176.160 174.990 0.009 0.000 1.407 352 C CA 0.711 59.746 59.018 0.027 0.000 1.807 352 C CB -1.884 25.856 27.740 0.000 0.000 1.782 352 C HN 0.500 nan 8.230 nan 0.000 0.565 353 D N 0.300 120.702 120.400 0.003 0.000 2.462 353 D HA 0.268 4.908 4.640 0.000 0.000 0.221 353 D C 1.482 177.783 176.300 0.002 0.000 1.173 353 D CA -0.005 53.990 54.000 -0.009 0.000 0.831 353 D CB 0.158 40.937 40.800 -0.035 0.000 1.001 353 D HN 0.561 nan 8.370 nan 0.000 0.499 354 I N -0.118 120.474 120.570 0.036 0.000 2.429 354 I HA -0.081 4.089 4.170 0.000 0.000 0.247 354 I C 1.963 178.128 176.117 0.080 0.000 1.099 354 I CA 0.635 61.973 61.300 0.063 0.000 1.422 354 I CB 0.064 38.128 38.000 0.108 0.000 1.112 354 I HN -0.081 nan 8.210 nan 0.000 0.430 355 M N 0.538 120.200 119.600 0.104 0.000 2.541 355 M HA -0.034 4.446 4.480 0.000 0.000 0.252 355 M C 1.769 178.204 176.300 0.224 0.000 1.125 355 M CA 1.152 56.550 55.300 0.163 0.000 1.091 355 M CB -0.379 32.357 32.600 0.227 0.000 1.420 355 M HN -0.022 nan 8.290 nan 0.000 0.486 356 E N 0.193 120.468 120.200 0.124 0.000 2.152 356 E HA -0.046 4.304 4.350 0.000 0.000 0.192 356 E C -0.992 175.673 176.600 0.109 0.000 0.983 356 E CA 1.169 57.637 56.400 0.113 0.000 0.818 356 E CB -1.054 28.667 29.700 0.034 0.000 0.758 356 E HN 0.283 nan 8.360 nan 0.000 0.467 357 P HA -0.060 nan 4.420 nan 0.000 0.217 357 P C 0.743 178.044 177.300 0.002 0.000 1.151 357 P CA 1.394 64.498 63.100 0.007 0.000 0.828 357 P CB 0.161 31.826 31.700 -0.058 0.000 0.788 358 K N -1.331 119.031 120.400 -0.063 0.000 2.057 358 K HA -0.047 4.273 4.320 0.000 0.000 0.206 358 K C 1.806 178.433 176.600 0.045 0.000 1.050 358 K CA 1.199 57.407 56.287 -0.132 0.000 0.935 358 K CB -1.087 31.262 32.500 -0.253 0.000 0.715 358 K HN 0.009 nan 8.250 nan 0.000 0.439 359 F N 1.697 121.667 119.950 0.035 0.000 2.126 359 F HA -0.257 4.270 4.527 0.000 0.000 0.299 359 F C 2.178 178.029 175.800 0.084 0.000 1.096 359 F CA 1.795 59.834 58.000 0.065 0.000 1.255 359 F CB -0.380 38.644 39.000 0.040 0.000 0.997 359 F HN 0.165 nan 8.300 nan 0.000 0.479 360 D N -0.265 120.297 120.400 0.270 0.000 2.078 360 D HA -0.285 4.355 4.640 0.000 0.000 0.193 360 D C 2.173 178.567 176.300 0.157 0.000 0.990 360 D CA 1.431 55.536 54.000 0.174 0.000 0.827 360 D CB -0.719 40.156 40.800 0.125 0.000 0.975 360 D HN 0.234 nan 8.370 nan 0.000 0.451 361 F N 1.125 121.089 119.950 0.023 0.000 2.202 361 F HA -0.086 4.441 4.527 0.000 0.000 0.301 361 F C 1.980 177.814 175.800 0.056 0.000 1.082 361 F CA 1.908 59.919 58.000 0.019 0.000 1.313 361 F CB -0.563 38.410 39.000 -0.045 0.000 1.024 361 F HN 0.037 nan 8.300 nan 0.000 0.495 362 A N -0.295 122.696 122.820 0.284 0.000 2.016 362 A HA -0.043 4.277 4.320 0.000 0.000 0.217 362 A C 2.013 179.648 177.584 0.086 0.000 1.162 362 A CA 1.347 53.497 52.037 0.188 0.000 0.662 362 A CB -0.638 18.444 19.000 0.136 0.000 0.812 362 A HN 0.429 nan 8.150 nan 0.000 0.450 363 M N -0.131 119.519 119.600 0.083 0.000 2.319 363 M HA 0.010 4.490 4.480 0.000 0.000 0.265 363 M C 1.778 178.076 176.300 -0.002 0.000 1.068 363 M CA 1.448 56.789 55.300 0.067 0.000 1.118 363 M CB -0.260 32.396 32.600 0.094 0.000 1.395 363 M HN 0.340 nan 8.290 nan 0.000 0.435 364 K N -1.950 118.413 120.400 -0.063 0.000 2.166 364 K HA 0.011 4.331 4.320 0.000 0.000 0.201 364 K C 1.834 178.327 176.600 -0.177 0.000 1.052 364 K CA 0.835 57.051 56.287 -0.119 0.000 0.969 364 K CB -0.233 32.181 32.500 -0.142 0.000 0.761 364 K HN 0.192 nan 8.250 nan 0.000 0.459 365 F N 2.622 122.328 119.950 -0.406 0.000 2.269 365 F HA -0.116 4.411 4.527 0.000 0.000 0.301 365 F C 1.469 177.126 175.800 -0.238 0.000 1.082 365 F CA 1.380 59.128 58.000 -0.420 0.000 1.360 365 F CB -0.039 38.601 39.000 -0.600 0.000 1.041 365 F HN 0.054 nan 8.300 nan 0.000 0.512 366 N N -0.462 118.252 118.700 0.024 0.000 2.463 366 N HA -0.012 4.728 4.740 0.000 0.000 0.181 366 N C 1.824 177.280 175.510 -0.091 0.000 1.078 366 N CA 0.432 53.485 53.050 0.005 0.000 0.902 366 N CB -0.059 38.464 38.487 0.060 0.000 0.970 366 N HN 0.319 nan 8.380 nan 0.000 0.451 367 A N 0.982 123.726 122.820 -0.127 0.000 1.968 367 A HA -0.023 4.297 4.320 0.000 0.000 0.217 367 A C 1.994 179.464 177.584 -0.190 0.000 1.169 367 A CA 0.650 52.610 52.037 -0.127 0.000 0.638 367 A CB -0.431 18.501 19.000 -0.113 0.000 0.812 367 A HN 0.192 nan 8.150 nan 0.000 0.446 368 L N -0.795 120.245 121.223 -0.304 0.000 2.261 368 L HA -0.147 4.193 4.340 0.000 0.000 0.216 368 L C 0.236 176.881 176.870 -0.375 0.000 1.114 368 L CA 1.108 55.719 54.840 -0.381 0.000 0.777 368 L CB -0.742 40.959 42.059 -0.597 0.000 0.910 368 L HN 0.498 nan 8.230 nan 0.000 0.440 369 E N 0.307 120.329 120.200 -0.297 0.000 2.358 369 E HA -0.192 4.158 4.350 0.000 0.000 0.246 369 E C -0.277 176.143 176.600 -0.299 0.000 1.127 369 E CA 0.079 56.343 56.400 -0.228 0.000 0.726 369 E CB -1.969 27.635 29.700 -0.160 0.000 1.272 369 E HN 0.460 nan 8.360 nan 0.000 0.390 370 L N 0.386 121.435 121.223 -0.291 0.000 2.469 370 L HA 0.462 4.802 4.340 0.000 0.000 0.253 370 L C 0.839 177.700 176.870 -0.016 0.000 1.143 370 L CA -0.250 54.466 54.840 -0.206 0.000 0.804 370 L CB 0.373 42.304 42.059 -0.213 0.000 1.214 370 L HN 0.104 nan 8.230 nan 0.000 0.476 371 D N -3.034 117.397 120.400 0.051 0.000 2.636 371 D HA 0.199 4.839 4.640 0.000 0.000 0.275 371 D C -0.092 176.218 176.300 0.017 0.000 1.130 371 D CA -0.689 53.349 54.000 0.063 0.000 1.031 371 D CB 0.740 41.590 40.800 0.084 0.000 1.451 371 D HN 0.299 nan 8.370 nan 0.000 0.505 372 D N -0.261 120.169 120.400 0.051 0.000 2.182 372 D HA -0.165 4.476 4.640 0.000 0.000 0.201 372 D C 1.866 178.023 176.300 -0.238 0.000 0.986 372 D CA 1.807 55.793 54.000 -0.022 0.000 0.847 372 D CB -0.162 40.855 40.800 0.362 0.000 0.942 372 D HN 0.443 nan 8.370 nan 0.000 0.467 373 S N 0.969 116.433 115.700 -0.394 0.000 2.402 373 S HA -0.141 4.329 4.470 0.000 0.000 0.229 373 S C 1.450 175.834 174.600 -0.360 0.000 1.021 373 S CA 0.907 58.637 58.200 -0.784 0.000 0.974 373 S CB -0.063 62.660 63.200 -0.794 0.000 0.800 373 S HN 0.135 nan 8.310 nan 0.000 0.484 374 D N 2.145 122.490 120.400 -0.092 0.000 2.110 374 D HA 0.109 4.749 4.640 0.000 0.000 0.202 374 D C 2.065 178.374 176.300 0.015 0.000 0.975 374 D CA 0.879 54.906 54.000 0.045 0.000 0.839 374 D CB -0.503 40.367 40.800 0.116 0.000 0.996 374 D HN 0.385 nan 8.370 nan 0.000 0.464 375 I N 1.824 122.364 120.570 -0.050 0.000 2.248 375 I HA -0.297 3.873 4.170 0.000 0.000 0.248 375 I C 2.481 178.539 176.117 -0.098 0.000 1.107 375 I CA 1.299 62.590 61.300 -0.014 0.000 1.373 375 I CB -0.554 37.404 38.000 -0.069 0.000 1.055 375 I HN -0.001 nan 8.210 nan 0.000 0.418 376 S N 1.821 117.290 115.700 -0.385 0.000 2.356 376 S HA -0.162 4.308 4.470 0.000 0.000 0.223 376 S C 1.989 176.662 174.600 0.120 0.000 1.032 376 S CA 1.075 59.116 58.200 -0.265 0.000 1.005 376 S CB -0.993 62.080 63.200 -0.212 0.000 0.867 376 S HN 0.416 nan 8.310 nan 0.000 0.449 377 L N -0.214 121.065 121.223 0.094 0.000 2.017 377 L HA -0.002 4.338 4.340 0.000 0.000 0.208 377 L C 2.552 179.560 176.870 0.229 0.000 1.073 377 L CA 1.659 56.593 54.840 0.158 0.000 0.745 377 L CB -0.757 41.362 42.059 0.098 0.000 0.894 377 L HN 0.230 nan 8.230 nan 0.000 0.432 378 F N 0.790 120.801 119.950 0.100 0.000 2.065 378 F HA -0.249 4.278 4.527 0.000 0.000 0.298 378 F C 2.289 178.167 175.800 0.131 0.000 1.112 378 F CA 1.781 59.861 58.000 0.133 0.000 1.212 378 F CB -0.413 38.679 39.000 0.154 0.000 0.975 378 F HN -0.251 nan 8.300 nan 0.000 0.476 379 V N 0.170 120.176 119.914 0.152 0.000 2.759 379 V HA -0.230 3.890 4.120 0.000 0.000 0.256 379 V C 2.539 178.734 176.094 0.168 0.000 1.080 379 V CA 1.455 63.791 62.300 0.061 0.000 1.101 379 V CB -1.445 30.405 31.823 0.045 0.000 0.698 379 V HN 0.502 nan 8.190 nan 0.000 0.477 380 A N 0.002 122.975 122.820 0.256 0.000 1.930 380 A HA 0.132 4.452 4.320 0.000 0.000 0.215 380 A C 2.354 179.999 177.584 0.102 0.000 1.176 380 A CA 1.341 53.523 52.037 0.241 0.000 0.632 380 A CB -0.494 18.645 19.000 0.233 0.000 0.819 380 A HN 0.519 nan 8.150 nan 0.000 0.445 381 A N 0.146 123.001 122.820 0.058 0.000 2.121 381 A HA 0.054 4.374 4.320 0.000 0.000 0.218 381 A C 1.949 179.505 177.584 -0.046 0.000 1.154 381 A CA 1.427 53.476 52.037 0.021 0.000 0.679 381 A CB -0.642 18.379 19.000 0.034 0.000 0.795 381 A HN 1.028 nan 8.150 nan 0.000 0.458 382 I N -3.071 117.432 120.570 -0.113 0.000 3.228 382 I HA 0.091 4.261 4.170 0.000 0.000 0.279 382 I C 1.747 177.856 176.117 -0.014 0.000 1.221 382 I CA 0.821 62.051 61.300 -0.117 0.000 1.458 382 I CB -0.076 37.786 38.000 -0.229 0.000 1.105 382 I HN 0.202 nan 8.210 nan 0.000 0.445 383 I N 0.589 121.175 120.570 0.026 0.000 2.235 383 I HA -0.112 4.058 4.170 0.000 0.000 0.241 383 I C 0.864 177.042 176.117 0.102 0.000 1.085 383 I CA 0.639 61.977 61.300 0.064 0.000 1.378 383 I CB -0.603 37.426 38.000 0.049 0.000 1.076 383 I HN 0.219 nan 8.210 nan 0.000 0.415 384 C N 3.209 122.571 119.300 0.103 0.000 3.183 384 C HA 0.182 4.642 4.460 0.000 0.000 0.545 384 C C 0.893 175.936 174.990 0.087 0.000 1.044 384 C CA -1.243 57.849 59.018 0.124 0.000 1.117 384 C CB -2.136 25.681 27.740 0.128 0.000 1.393 384 C HN 0.549 nan 8.230 nan 0.000 0.611 385 C N -0.099 119.247 119.300 0.077 0.000 2.364 385 C HA 0.721 5.181 4.460 0.000 0.000 0.324 385 C C 1.288 176.311 174.990 0.055 0.000 1.234 385 C CA -0.336 58.716 59.018 0.056 0.000 1.417 385 C CB 0.335 28.098 27.740 0.038 0.000 2.101 385 C HN 0.763 nan 8.230 nan 0.000 0.466 386 G N 2.318 111.146 108.800 0.047 0.000 2.990 386 G HA2 0.098 4.058 3.960 0.000 0.000 0.206 386 G HA3 0.098 4.058 3.960 0.000 0.000 0.206 386 G C 0.246 175.158 174.900 0.019 0.000 1.169 386 G CA 0.364 45.486 45.100 0.036 0.000 0.819 386 G HN 0.936 nan 8.290 nan 0.000 0.517 387 D N 0.384 120.791 120.400 0.012 0.000 2.738 387 D HA 0.158 4.798 4.640 0.000 0.000 0.246 387 D C 0.496 176.769 176.300 -0.046 0.000 1.270 387 D CA -0.315 53.677 54.000 -0.014 0.000 0.833 387 D CB 0.469 41.260 40.800 -0.015 0.000 1.040 387 D HN -0.011 nan 8.370 nan 0.000 0.487 388 R N 1.119 121.603 120.500 -0.028 0.000 2.407 388 R HA 0.429 4.769 4.340 0.000 0.000 0.303 388 R C -2.641 173.609 176.300 -0.083 0.000 0.981 388 R CA -2.171 53.886 56.100 -0.072 0.000 0.905 388 R CB 0.509 30.877 30.300 0.114 0.000 1.099 388 R HN -0.040 nan 8.270 nan 0.000 0.459 389 P HA 0.092 nan 4.420 nan 0.000 0.267 389 P C 0.528 177.848 177.300 0.033 0.000 1.209 389 P CA 0.618 63.651 63.100 -0.111 0.000 0.763 389 P CB 0.524 32.096 31.700 -0.213 0.000 0.816 390 G N 2.418 111.231 108.800 0.023 0.000 2.131 390 G HA2 -0.212 3.748 3.960 0.000 0.000 0.223 390 G HA3 -0.212 3.748 3.960 0.000 0.000 0.223 390 G C -0.131 174.786 174.900 0.028 0.000 0.990 390 G CA -0.603 44.521 45.100 0.039 0.000 0.671 390 G HN 0.449 nan 8.290 nan 0.000 0.521 391 L N 1.078 122.310 121.223 0.015 0.000 2.361 391 L HA 0.240 4.580 4.340 0.000 0.000 0.278 391 L C 1.892 178.739 176.870 -0.038 0.000 1.113 391 L CA -1.017 53.817 54.840 -0.009 0.000 0.849 391 L CB 0.657 42.711 42.059 -0.008 0.000 1.155 391 L HN 0.003 nan 8.230 nan 0.000 0.452 392 L N 3.405 124.591 121.223 -0.063 0.000 1.961 392 L HA -0.115 4.225 4.340 0.000 0.000 0.209 392 L C 1.124 177.922 176.870 -0.119 0.000 1.075 392 L CA 1.777 56.569 54.840 -0.079 0.000 0.749 392 L CB -0.486 41.521 42.059 -0.087 0.000 0.890 392 L HN 0.714 nan 8.230 nan 0.000 0.433 393 N N 0.086 118.645 118.700 -0.235 0.000 3.245 393 N HA 0.000 4.740 4.740 0.000 0.000 0.296 393 N C 0.925 176.292 175.510 -0.239 0.000 1.254 393 N CA -0.263 52.537 53.050 -0.416 0.000 1.190 393 N CB 0.798 38.572 38.487 -1.188 0.000 1.460 393 N HN 0.009 nan 8.380 nan 0.000 0.538 394 V N 0.879 120.748 119.914 -0.076 0.000 3.467 394 V HA -0.078 4.042 4.120 0.000 0.000 0.275 394 V C 1.502 177.627 176.094 0.051 0.000 1.230 394 V CA 1.494 63.787 62.300 -0.010 0.000 1.196 394 V CB -0.645 31.178 31.823 -0.001 0.000 0.884 394 V HN 0.675 nan 8.190 nan 0.000 0.548 395 G N -2.084 106.800 108.800 0.140 0.000 2.739 395 G HA2 -0.004 3.956 3.960 0.000 0.000 0.200 395 G HA3 -0.004 3.956 3.960 0.000 0.000 0.200 395 G C 1.050 176.101 174.900 0.252 0.000 1.069 395 G CA 0.322 45.539 45.100 0.195 0.000 0.768 395 G HN 0.611 nan 8.290 nan 0.000 0.565 396 H N 1.100 120.167 119.070 -0.005 0.000 2.423 396 H HA 0.119 4.675 4.556 0.000 0.000 0.297 396 H C 2.426 177.755 175.328 0.001 0.000 1.075 396 H CA 0.554 56.597 56.048 -0.008 0.000 1.342 396 H CB -0.292 29.457 29.762 -0.022 0.000 1.395 396 H HN 0.317 nan 8.280 nan 0.000 0.530 397 I N 0.616 121.267 120.570 0.135 0.000 2.394 397 I HA -0.179 3.991 4.170 0.000 0.000 0.251 397 I C 1.934 178.100 176.117 0.082 0.000 1.136 397 I CA 1.206 62.554 61.300 0.081 0.000 1.425 397 I CB -0.170 37.856 38.000 0.044 0.000 1.079 397 I HN 0.336 nan 8.210 nan 0.000 0.425 398 E N 1.656 121.904 120.200 0.080 0.000 2.033 398 E HA -0.200 4.150 4.350 0.000 0.000 0.189 398 E C 2.127 178.765 176.600 0.062 0.000 0.979 398 E CA 1.068 57.509 56.400 0.067 0.000 0.802 398 E CB -0.178 29.556 29.700 0.058 0.000 0.763 398 E HN 0.552 nan 8.360 nan 0.000 0.449 399 K N 1.320 121.754 120.400 0.055 0.000 2.034 399 K HA -0.217 4.103 4.320 0.000 0.000 0.214 399 K C 2.241 178.868 176.600 0.045 0.000 1.051 399 K CA 1.808 58.115 56.287 0.033 0.000 0.931 399 K CB -0.366 32.139 32.500 0.008 0.000 0.715 399 K HN 0.049 nan 8.250 nan 0.000 0.446 400 M N 1.172 120.809 119.600 0.062 0.000 2.065 400 M HA -0.245 4.235 4.480 0.000 0.000 0.259 400 M C 2.696 179.045 176.300 0.081 0.000 1.069 400 M CA 2.097 57.440 55.300 0.071 0.000 1.110 400 M CB -0.258 32.393 32.600 0.085 0.000 1.328 400 M HN 0.481 nan 8.290 nan 0.000 0.405 401 Q N 0.119 119.971 119.800 0.086 0.000 2.181 401 Q HA -0.231 4.109 4.340 0.000 0.000 0.205 401 Q C 1.529 177.591 176.000 0.104 0.000 0.980 401 Q CA 1.710 57.570 55.803 0.094 0.000 0.862 401 Q CB -0.093 28.698 28.738 0.087 0.000 0.905 401 Q HN 0.591 nan 8.270 nan 0.000 0.429 402 E N -0.639 119.614 120.200 0.089 0.000 2.118 402 E HA -0.183 4.167 4.350 0.000 0.000 0.195 402 E C 1.829 178.505 176.600 0.126 0.000 0.992 402 E CA 0.912 57.369 56.400 0.094 0.000 0.804 402 E CB -0.194 29.533 29.700 0.044 0.000 0.741 402 E HN 0.590 nan 8.360 nan 0.000 0.458 403 G N 1.412 110.276 108.800 0.107 0.000 2.453 403 G HA2 -0.246 3.715 3.960 0.000 0.000 0.215 403 G HA3 -0.246 3.715 3.960 0.000 0.000 0.215 403 G C 1.591 176.585 174.900 0.156 0.000 1.201 403 G CA 0.747 45.926 45.100 0.132 0.000 0.784 403 G HN 0.113 nan 8.290 nan 0.000 0.545 404 I N 0.496 121.145 120.570 0.131 0.000 2.118 404 I HA -0.213 3.958 4.170 0.000 0.000 0.241 404 I C 2.765 178.979 176.117 0.163 0.000 1.070 404 I CA 0.916 62.294 61.300 0.131 0.000 1.327 404 I CB -0.453 37.620 38.000 0.121 0.000 1.034 404 I HN 0.027 nan 8.210 nan 0.000 0.405 405 V N 0.078 120.110 119.914 0.196 0.000 2.759 405 V HA -0.286 3.834 4.120 0.000 0.000 0.256 405 V C 2.399 178.623 176.094 0.217 0.000 1.080 405 V CA 2.069 64.535 62.300 0.275 0.000 1.101 405 V CB -1.042 30.962 31.823 0.302 0.000 0.698 405 V HN 0.479 nan 8.190 nan 0.000 0.477 406 H N -0.021 119.093 119.070 0.073 0.000 2.403 406 H HA -0.036 4.520 4.556 0.000 0.000 0.298 406 H C 1.953 177.262 175.328 -0.031 0.000 1.059 406 H CA 1.727 57.774 56.048 -0.002 0.000 1.363 406 H CB 0.051 29.822 29.762 0.015 0.000 1.410 406 H HN 0.205 nan 8.280 nan 0.000 0.528 407 V N 0.509 120.407 119.914 -0.026 0.000 2.591 407 V HA -0.133 3.987 4.120 0.000 0.000 0.249 407 V C 2.453 178.530 176.094 -0.029 0.000 1.053 407 V CA 1.160 63.425 62.300 -0.057 0.000 1.068 407 V CB -0.610 31.229 31.823 0.026 0.000 0.689 407 V HN 0.339 nan 8.190 nan 0.000 0.462 408 L N 0.846 122.093 121.223 0.039 0.000 2.012 408 L HA -0.162 4.178 4.340 0.000 0.000 0.210 408 L C 2.528 179.396 176.870 -0.003 0.000 1.073 408 L CA 2.134 57.054 54.840 0.134 0.000 0.748 408 L CB -0.903 41.344 42.059 0.314 0.000 0.891 408 L HN 0.223 nan 8.230 nan 0.000 0.431 409 R N -0.928 119.343 120.500 -0.381 0.000 2.073 409 R HA -0.150 4.190 4.340 0.000 0.000 0.234 409 R C 2.397 178.452 176.300 -0.407 0.000 1.134 409 R CA 1.856 57.441 56.100 -0.858 0.000 0.952 409 R CB -0.351 29.166 30.300 -1.305 0.000 0.850 409 R HN 0.436 nan 8.270 nan 0.000 0.433 410 L N -0.287 120.736 121.223 -0.333 0.000 2.093 410 L HA -0.179 4.161 4.340 0.000 0.000 0.208 410 L C 2.737 179.540 176.870 -0.111 0.000 1.085 410 L CA 1.366 56.069 54.840 -0.228 0.000 0.755 410 L CB -0.497 41.407 42.059 -0.258 0.000 0.904 410 L HN 0.367 nan 8.230 nan 0.000 0.435 411 H N -0.199 118.789 119.070 -0.136 0.000 2.357 411 H HA -0.112 4.444 4.556 0.000 0.000 0.301 411 H C 2.177 177.462 175.328 -0.072 0.000 1.082 411 H CA 1.378 57.370 56.048 -0.093 0.000 1.342 411 H CB 0.201 29.924 29.762 -0.066 0.000 1.389 411 H HN 0.277 nan 8.280 nan 0.000 0.511 412 L N 0.562 121.775 121.223 -0.016 0.000 2.456 412 L HA -0.142 4.198 4.340 0.000 0.000 0.224 412 L C 2.375 179.219 176.870 -0.042 0.000 1.148 412 L CA 0.727 55.581 54.840 0.023 0.000 0.825 412 L CB -0.040 42.101 42.059 0.137 0.000 0.937 412 L HN 0.381 nan 8.230 nan 0.000 0.450 413 Q N -1.020 118.713 119.800 -0.112 0.000 2.226 413 Q HA -0.029 4.311 4.340 0.000 0.000 0.199 413 Q C 1.594 177.506 176.000 -0.146 0.000 0.945 413 Q CA 1.231 56.966 55.803 -0.113 0.000 0.861 413 Q CB 0.317 28.981 28.738 -0.123 0.000 0.953 413 Q HN 0.436 nan 8.270 nan 0.000 0.490 414 S N -0.377 115.206 115.700 -0.195 0.000 2.602 414 S HA 0.234 4.704 4.470 0.000 0.000 0.246 414 S C 0.405 174.805 174.600 -0.334 0.000 1.009 414 S CA -0.380 57.691 58.200 -0.216 0.000 1.052 414 S CB 0.071 63.168 63.200 -0.172 0.000 0.778 414 S HN 0.255 nan 8.310 nan 0.000 0.455 415 N N 0.564 119.016 118.700 -0.413 0.000 2.249 415 N HA 0.075 4.815 4.740 0.000 0.000 0.239 415 N C -0.901 174.085 175.510 -0.874 0.000 1.185 415 N CA 0.174 52.832 53.050 -0.652 0.000 0.825 415 N CB 0.791 38.773 38.487 -0.842 0.000 1.372 415 N HN 0.454 nan 8.380 nan 0.000 0.472 416 H N 0.551 119.527 119.070 -0.157 0.000 2.597 416 H HA 0.228 4.784 4.556 0.000 0.000 0.225 416 H C -2.094 173.171 175.328 -0.105 0.000 1.422 416 H CA -0.946 55.033 56.048 -0.115 0.000 1.335 416 H CB 1.306 31.006 29.762 -0.104 0.000 1.783 416 H HN 0.192 nan 8.280 nan 0.000 0.513 417 P HA -0.127 nan 4.420 nan 0.000 0.234 417 P C -0.127 177.134 177.300 -0.065 0.000 1.162 417 P CA 1.046 64.099 63.100 -0.079 0.000 0.759 417 P CB 0.512 32.155 31.700 -0.096 0.000 0.813 418 D N -1.407 118.969 120.400 -0.041 0.000 2.469 418 D HA 0.036 4.676 4.640 0.000 0.000 0.213 418 D C 0.258 176.525 176.300 -0.055 0.000 1.135 418 D CA 0.182 54.151 54.000 -0.051 0.000 0.834 418 D CB 0.131 40.909 40.800 -0.038 0.000 1.009 418 D HN 0.088 nan 8.370 nan 0.000 0.507 419 D N 2.129 122.506 120.400 -0.038 0.000 2.863 419 D HA 0.020 4.660 4.640 0.000 0.000 0.323 419 D C 1.986 178.254 176.300 -0.053 0.000 1.286 419 D CA -0.339 53.639 54.000 -0.037 0.000 0.921 419 D CB 0.244 41.029 40.800 -0.026 0.000 1.024 419 D HN -0.061 nan 8.370 nan 0.000 0.505 420 I N -1.280 119.194 120.570 -0.160 0.000 2.229 420 I HA -0.235 3.936 4.170 0.000 0.000 0.250 420 I C 0.820 176.845 176.117 -0.154 0.000 1.096 420 I CA 1.563 62.714 61.300 -0.249 0.000 1.358 420 I CB -1.422 36.285 38.000 -0.487 0.000 1.047 420 I HN 0.077 nan 8.210 nan 0.000 0.422 421 F N 0.225 120.190 119.950 0.025 0.000 2.664 421 F HA 0.139 4.666 4.527 0.000 0.000 0.301 421 F C 2.004 177.817 175.800 0.022 0.000 1.126 421 F CA -0.567 57.453 58.000 0.033 0.000 1.373 421 F CB 0.050 39.055 39.000 0.009 0.000 1.042 421 F HN 0.121 nan 8.300 nan 0.000 0.535 422 L N -0.152 121.166 121.223 0.159 0.000 2.083 422 L HA -0.198 4.142 4.340 0.000 0.000 0.209 422 L C 2.100 179.038 176.870 0.114 0.000 1.083 422 L CA 1.779 56.660 54.840 0.068 0.000 0.752 422 L CB -0.775 41.287 42.059 0.005 0.000 0.899 422 L HN 0.200 nan 8.230 nan 0.000 0.433 423 F N 1.144 121.125 119.950 0.052 0.000 2.113 423 F HA -0.016 4.511 4.527 0.000 0.000 0.297 423 F C -0.623 175.230 175.800 0.089 0.000 1.103 423 F CA 0.978 59.020 58.000 0.071 0.000 1.248 423 F CB -1.677 37.371 39.000 0.079 0.000 0.999 423 F HN 0.142 nan 8.300 nan 0.000 0.475 424 P HA -0.136 nan 4.420 nan 0.000 0.219 424 P C 1.299 178.526 177.300 -0.122 0.000 1.150 424 P CA 1.857 64.877 63.100 -0.134 0.000 0.814 424 P CB -0.068 31.648 31.700 0.026 0.000 0.787 425 K N -0.377 119.993 120.400 -0.050 0.000 2.009 425 K HA -0.099 4.221 4.320 0.000 0.000 0.210 425 K C 1.968 178.522 176.600 -0.078 0.000 1.049 425 K CA 1.266 57.515 56.287 -0.063 0.000 0.929 425 K CB -0.772 31.689 32.500 -0.065 0.000 0.714 425 K HN 0.143 nan 8.250 nan 0.000 0.440 426 L N 0.999 122.165 121.223 -0.096 0.000 2.201 426 L HA -0.146 4.194 4.340 0.000 0.000 0.212 426 L C 2.139 179.073 176.870 0.107 0.000 1.105 426 L CA 0.653 55.484 54.840 -0.016 0.000 0.775 426 L CB -0.230 41.822 42.059 -0.012 0.000 0.913 426 L HN 0.234 nan 8.230 nan 0.000 0.440 427 L N -0.908 120.243 121.223 -0.121 0.000 2.291 427 L HA -0.156 4.184 4.340 0.000 0.000 0.214 427 L C 2.603 179.473 176.870 0.000 0.000 1.120 427 L CA 0.697 55.467 54.840 -0.117 0.000 0.799 427 L CB -0.345 41.534 42.059 -0.299 0.000 0.925 427 L HN 0.369 nan 8.230 nan 0.000 0.446 428 Q N 0.082 119.887 119.800 0.009 0.000 2.137 428 Q HA -0.104 4.236 4.340 0.000 0.000 0.198 428 Q C 2.143 178.219 176.000 0.127 0.000 0.960 428 Q CA 0.993 56.820 55.803 0.040 0.000 0.847 428 Q CB 0.206 28.947 28.738 0.005 0.000 0.915 428 Q HN 0.273 nan 8.270 nan 0.000 0.448 429 K N 0.308 120.830 120.400 0.204 0.000 2.097 429 K HA -0.014 4.306 4.320 0.000 0.000 0.206 429 K C 1.985 178.852 176.600 0.444 0.000 1.049 429 K CA 0.803 57.321 56.287 0.386 0.000 0.933 429 K CB -0.379 32.433 32.500 0.521 0.000 0.717 429 K HN 0.292 nan 8.250 nan 0.000 0.442 430 M N 0.130 119.967 119.600 0.396 0.000 2.530 430 M HA -0.148 4.332 4.480 0.000 0.000 0.261 430 M C 1.838 178.217 176.300 0.131 0.000 1.067 430 M CA 1.240 56.665 55.300 0.209 0.000 1.071 430 M CB -0.191 32.457 32.600 0.079 0.000 1.405 430 M HN 0.131 nan 8.290 nan 0.000 0.478 431 A N -0.443 122.464 122.820 0.145 0.000 1.963 431 A HA -0.021 4.299 4.320 0.000 0.000 0.207 431 A C 1.584 179.237 177.584 0.115 0.000 1.243 431 A CA 0.494 52.590 52.037 0.097 0.000 0.728 431 A CB -0.107 18.935 19.000 0.069 0.000 0.895 431 A HN 0.295 nan 8.150 nan 0.000 0.467 432 D N 0.434 120.943 120.400 0.182 0.000 2.263 432 D HA -0.085 4.555 4.640 0.000 0.000 0.208 432 D C 1.733 178.125 176.300 0.152 0.000 0.971 432 D CA 0.850 54.976 54.000 0.209 0.000 0.867 432 D CB -0.054 40.954 40.800 0.348 0.000 0.929 432 D HN 0.424 nan 8.370 nan 0.000 0.492 433 L N -0.017 121.288 121.223 0.136 0.000 2.249 433 L HA 0.058 4.398 4.340 0.000 0.000 0.207 433 L C 2.519 179.393 176.870 0.006 0.000 1.090 433 L CA 0.251 55.078 54.840 -0.022 0.000 0.802 433 L CB -0.038 42.026 42.059 0.008 0.000 0.947 433 L HN -0.125 nan 8.230 nan 0.000 0.453 434 R N 0.410 120.936 120.500 0.043 0.000 2.189 434 R HA -0.208 4.132 4.340 0.000 0.000 0.223 434 R C 2.136 178.456 176.300 0.033 0.000 1.092 434 R CA 1.335 57.463 56.100 0.046 0.000 0.989 434 R CB 0.115 30.439 30.300 0.040 0.000 0.876 434 R HN 0.320 nan 8.270 nan 0.000 0.457 435 Q N -0.320 119.491 119.800 0.019 0.000 2.408 435 Q HA -0.012 4.328 4.340 0.000 0.000 0.205 435 Q C 1.539 177.523 176.000 -0.027 0.000 0.919 435 Q CA 0.395 56.201 55.803 0.006 0.000 0.932 435 Q CB 0.197 28.944 28.738 0.015 0.000 1.058 435 Q HN 0.325 nan 8.270 nan 0.000 0.517 436 L N -0.661 120.517 121.223 -0.075 0.000 2.162 436 L HA 0.064 4.404 4.340 0.000 0.000 0.205 436 L C 1.870 178.630 176.870 -0.184 0.000 1.086 436 L CA 1.034 55.762 54.840 -0.186 0.000 0.778 436 L CB -0.196 41.643 42.059 -0.368 0.000 0.928 436 L HN 0.150 nan 8.230 nan 0.000 0.446 437 V N -0.970 118.905 119.914 -0.066 0.000 2.358 437 V HA -0.256 3.864 4.120 0.000 0.000 0.246 437 V C 2.475 178.616 176.094 0.079 0.000 1.047 437 V CA 2.102 64.455 62.300 0.087 0.000 1.035 437 V CB -0.656 31.292 31.823 0.208 0.000 0.658 437 V HN 0.481 nan 8.190 nan 0.000 0.452 438 T N -0.049 114.531 114.554 0.043 0.000 2.684 438 T HA -0.231 4.119 4.350 0.000 0.000 0.267 438 T C 1.760 176.461 174.700 0.001 0.000 1.036 438 T CA 2.002 64.118 62.100 0.028 0.000 1.148 438 T CB -0.212 68.666 68.868 0.016 0.000 0.863 438 T HN 0.645 nan 8.240 nan 0.000 0.436 439 E N -0.593 119.597 120.200 -0.016 0.000 2.152 439 E HA -0.104 4.246 4.350 0.000 0.000 0.192 439 E C 2.009 178.586 176.600 -0.037 0.000 0.983 439 E CA 0.741 57.120 56.400 -0.035 0.000 0.818 439 E CB -0.122 29.550 29.700 -0.046 0.000 0.758 439 E HN 0.567 nan 8.360 nan 0.000 0.467 440 H N 1.276 120.265 119.070 -0.136 0.000 2.270 440 H HA -0.049 4.507 4.556 0.000 0.000 0.299 440 H C 2.037 177.287 175.328 -0.130 0.000 1.077 440 H CA 2.061 58.020 56.048 -0.149 0.000 1.294 440 H CB -0.386 29.285 29.762 -0.152 0.000 1.371 440 H HN 0.126 nan 8.280 nan 0.000 0.491 441 A N 0.614 123.374 122.820 -0.101 0.000 1.940 441 A HA -0.359 3.961 4.320 0.000 0.000 0.221 441 A C 2.302 179.784 177.584 -0.170 0.000 1.190 441 A CA 2.381 54.326 52.037 -0.154 0.000 0.647 441 A CB -0.859 18.116 19.000 -0.041 0.000 0.821 441 A HN 0.726 nan 8.150 nan 0.000 0.457 442 Q N -1.567 118.157 119.800 -0.126 0.000 1.916 442 Q HA -0.128 4.212 4.340 0.000 0.000 0.203 442 Q C 2.113 178.015 176.000 -0.163 0.000 0.983 442 Q CA 1.330 57.062 55.803 -0.117 0.000 0.846 442 Q CB -0.434 28.254 28.738 -0.084 0.000 0.909 442 Q HN 0.503 nan 8.270 nan 0.000 0.427 443 L N 0.601 121.718 121.223 -0.176 0.000 2.151 443 L HA -0.203 4.137 4.340 0.000 0.000 0.215 443 L C 2.121 178.830 176.870 -0.269 0.000 1.084 443 L CA 1.461 56.179 54.840 -0.202 0.000 0.764 443 L CB -0.540 41.412 42.059 -0.177 0.000 0.891 443 L HN 0.076 nan 8.230 nan 0.000 0.435 444 V N -1.011 118.693 119.914 -0.351 0.000 2.809 444 V HA -0.206 3.914 4.120 0.000 0.000 0.256 444 V C 2.194 178.127 176.094 -0.269 0.000 1.080 444 V CA 1.274 63.343 62.300 -0.384 0.000 1.102 444 V CB -0.331 31.179 31.823 -0.521 0.000 0.705 444 V HN 0.573 nan 8.190 nan 0.000 0.475 445 Q N -0.802 118.877 119.800 -0.202 0.000 2.444 445 Q HA 0.134 4.474 4.340 0.000 0.000 0.206 445 Q C 1.689 177.618 176.000 -0.118 0.000 0.948 445 Q CA 0.610 56.331 55.803 -0.137 0.000 0.946 445 Q CB 0.179 28.857 28.738 -0.099 0.000 1.027 445 Q HN 0.588 nan 8.270 nan 0.000 0.513 446 I N -0.208 120.272 120.570 -0.151 0.000 3.564 446 I HA -0.090 4.080 4.170 0.000 0.000 0.294 446 I C 1.407 177.445 176.117 -0.132 0.000 1.289 446 I CA 0.637 61.855 61.300 -0.136 0.000 1.325 446 I CB 0.250 38.148 38.000 -0.170 0.000 1.039 446 I HN 0.109 nan 8.210 nan 0.000 0.474 447 I N -0.352 120.134 120.570 -0.140 0.000 4.070 447 I HA -0.005 4.165 4.170 0.000 0.000 0.328 447 I C 2.271 178.390 176.117 0.004 0.000 1.298 447 I CA 0.312 61.565 61.300 -0.078 0.000 1.173 447 I CB 0.041 37.941 38.000 -0.167 0.000 1.051 447 I HN 0.015 nan 8.210 nan 0.000 0.409 448 K N 1.177 121.563 120.400 -0.023 0.000 2.067 448 K HA -0.043 4.277 4.320 0.000 0.000 0.203 448 K C 1.905 178.522 176.600 0.029 0.000 1.048 448 K CA 0.930 57.231 56.287 0.025 0.000 0.954 448 K CB 0.266 32.768 32.500 0.004 0.000 0.737 448 K HN 0.011 nan 8.250 nan 0.000 0.444 449 K N 0.309 120.711 120.400 0.003 0.000 2.001 449 K HA -0.054 4.266 4.320 0.000 0.000 0.208 449 K C 2.207 178.815 176.600 0.013 0.000 1.048 449 K CA 1.582 57.872 56.287 0.005 0.000 0.932 449 K CB -0.594 31.898 32.500 -0.012 0.000 0.715 449 K HN 0.181 nan 8.250 nan 0.000 0.437 450 T N 1.952 116.510 114.554 0.006 0.000 2.684 450 T HA -0.054 4.296 4.350 0.000 0.000 0.253 450 T C 1.794 176.523 174.700 0.047 0.000 1.057 450 T CA 0.959 63.067 62.100 0.014 0.000 1.162 450 T CB -0.069 68.793 68.868 -0.010 0.000 0.868 450 T HN 0.183 nan 8.240 nan 0.000 0.409 451 E N 1.418 121.666 120.200 0.081 0.000 2.028 451 E HA -0.007 4.343 4.350 0.000 0.000 0.191 451 E C 1.404 178.075 176.600 0.118 0.000 0.988 451 E CA 0.457 56.938 56.400 0.135 0.000 0.799 451 E CB -0.582 29.265 29.700 0.246 0.000 0.755 451 E HN 0.260 nan 8.360 nan 0.000 0.447 452 S N 1.836 117.612 115.700 0.127 0.000 3.368 452 S HA -0.184 4.286 4.470 0.000 0.000 0.381 452 S C 0.634 175.275 174.600 0.068 0.000 0.975 452 S CA 1.048 59.309 58.200 0.102 0.000 1.199 452 S CB -1.021 62.220 63.200 0.068 0.000 0.902 452 S HN 0.431 nan 8.310 nan 0.000 0.472 453 D N -0.170 120.267 120.400 0.063 0.000 2.716 453 D HA 0.246 4.886 4.640 0.000 0.000 0.273 453 D C 0.769 177.036 176.300 -0.055 0.000 1.024 453 D CA 0.471 54.464 54.000 -0.012 0.000 0.944 453 D CB -0.076 40.711 40.800 -0.022 0.000 1.186 453 D HN 0.436 nan 8.370 nan 0.000 0.485 454 A N 1.044 123.825 122.820 -0.064 0.000 2.969 454 A HA 0.671 4.991 4.320 0.000 0.000 0.328 454 A C 0.082 177.661 177.584 -0.008 0.000 1.355 454 A CA -0.357 51.568 52.037 -0.187 0.000 1.018 454 A CB 0.106 18.773 19.000 -0.555 0.000 1.159 454 A HN 0.384 nan 8.150 nan 0.000 0.505 455 A N 1.629 124.523 122.820 0.123 0.000 2.637 455 A HA 0.746 5.066 4.320 0.000 0.000 0.258 455 A C 0.097 177.787 177.584 0.177 0.000 1.250 455 A CA -0.533 51.642 52.037 0.231 0.000 0.931 455 A CB 0.394 19.504 19.000 0.183 0.000 1.488 455 A HN 0.642 nan 8.150 nan 0.000 0.464 456 L N 2.119 123.432 121.223 0.150 0.000 2.583 456 L HA 0.174 4.514 4.340 0.000 0.000 0.239 456 L C 0.826 177.749 176.870 0.088 0.000 1.347 456 L CA 0.310 55.204 54.840 0.090 0.000 1.246 456 L CB -2.363 39.724 42.059 0.046 0.000 1.496 456 L HN 0.755 nan 8.230 nan 0.000 0.413 457 H N 4.874 123.953 119.070 0.014 0.000 2.767 457 H HA 0.088 4.644 4.556 0.000 0.000 0.380 457 H C -1.614 173.705 175.328 -0.016 0.000 1.409 457 H CA -0.909 55.143 56.048 0.006 0.000 1.463 457 H CB 1.441 31.211 29.762 0.013 0.000 1.514 457 H HN 0.190 nan 8.280 nan 0.000 0.619 458 P HA 0.030 nan 4.420 nan 0.000 0.237 458 P C 0.621 177.849 177.300 -0.120 0.000 1.723 458 P CA 0.408 63.352 63.100 -0.258 0.000 0.882 458 P CB -0.880 30.645 31.700 -0.291 0.000 1.810 459 L N -3.201 118.031 121.223 0.014 0.000 2.858 459 L HA 0.342 4.682 4.340 0.000 0.000 0.251 459 L C 1.415 178.323 176.870 0.064 0.000 1.149 459 L CA -0.066 54.836 54.840 0.103 0.000 0.955 459 L CB -0.303 41.898 42.059 0.236 0.000 1.289 459 L HN -0.141 nan 8.230 nan 0.000 0.542 460 L N 0.838 122.057 121.223 -0.007 0.000 2.456 460 L HA 0.037 4.377 4.340 0.000 0.000 0.224 460 L C 0.296 177.165 176.870 -0.002 0.000 1.148 460 L CA 0.870 55.686 54.840 -0.040 0.000 0.825 460 L CB 0.058 42.025 42.059 -0.152 0.000 0.937 460 L HN 0.491 nan 8.230 nan 0.000 0.450 461 Q N -0.093 119.721 119.800 0.023 0.000 2.390 461 Q HA 0.210 4.550 4.340 0.000 0.000 0.249 461 Q C 0.255 176.343 176.000 0.147 0.000 0.996 461 Q CA 0.122 56.040 55.803 0.193 0.000 0.899 461 Q CB 1.156 30.040 28.738 0.243 0.000 1.216 461 Q HN 0.261 nan 8.270 nan 0.000 0.465 462 E N 2.225 122.513 120.200 0.146 0.000 2.058 462 E HA 0.013 4.363 4.350 0.000 0.000 0.189 462 E C 0.039 176.693 176.600 0.090 0.000 0.942 462 E CA 0.412 56.870 56.400 0.097 0.000 1.323 462 E CB 0.313 30.062 29.700 0.082 0.000 3.151 462 E HN 0.556 nan 8.360 nan 0.000 0.878 463 I N -0.881 119.762 120.570 0.122 0.000 4.866 463 I HA 0.199 4.369 4.170 0.000 0.000 0.325 463 I C 2.082 178.285 176.117 0.143 0.000 1.240 463 I CA -0.197 61.167 61.300 0.107 0.000 1.355 463 I CB -0.538 37.525 38.000 0.105 0.000 1.395 463 I HN -0.018 nan 8.210 nan 0.000 0.479 464 Y N 3.835 124.162 120.300 0.046 0.000 2.062 464 Y HA -0.277 4.273 4.550 0.000 0.000 0.276 464 Y C 2.482 178.412 175.900 0.051 0.000 1.189 464 Y CA 1.987 60.117 58.100 0.050 0.000 1.130 464 Y CB -0.381 38.102 38.460 0.039 0.000 0.959 464 Y HN 0.016 nan 8.280 nan 0.000 0.499 465 R N 0.244 120.584 120.500 -0.266 0.000 2.104 465 R HA -0.067 4.273 4.340 0.000 0.000 0.208 465 R C 0.272 176.467 176.300 -0.176 0.000 1.168 465 R CA 1.052 56.928 56.100 -0.374 0.000 0.950 465 R CB -0.957 29.221 30.300 -0.202 0.000 0.778 465 R HN 0.169 nan 8.270 nan 0.000 0.482 466 D N 0.384 120.725 120.400 -0.098 0.000 2.551 466 D HA -0.033 4.607 4.640 0.000 0.000 0.248 466 D C 0.294 176.551 176.300 -0.072 0.000 1.238 466 D CA 0.776 54.731 54.000 -0.074 0.000 1.236 466 D CB 0.415 41.184 40.800 -0.051 0.000 1.133 466 D HN 0.158 nan 8.370 nan 0.000 0.504 467 M N 0.631 120.178 119.600 -0.088 0.000 1.681 467 M HA 0.189 4.669 4.480 0.000 0.000 0.257 467 M C -1.388 174.719 176.300 -0.322 0.000 0.989 467 M CA 0.440 55.659 55.300 -0.136 0.000 0.992 467 M CB 0.645 33.246 32.600 0.001 0.000 1.904 467 M HN 0.140 nan 8.290 nan 0.000 0.692 468 Y N 0.000 120.270 120.300 -0.051 0.000 2.660 468 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 468 Y CA 0.000 58.074 58.100 -0.043 0.000 1.940 468 Y CB 0.000 38.441 38.460 -0.032 0.000 1.050 468 Y HN 0.000 nan 8.280 nan 0.000 0.758