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 2q5p_1_A DATA FIRST_RESID 207 DATA SEQUENCE ESADLRALAK HLYDSYIKSF PLTKAKARAI LTGKTTDKSP FVIYDMNSLM DATA SEQUENCE MGEDXXXXXX XXXXXXXXKE VAIRIFQGCQ FRSVEAVQEI TEYAKSIPGF DATA SEQUENCE VNLDLNDQVT LLKYGVHEII YTMLASLMNK DGVLISEGQG FMTREFLKSL DATA SEQUENCE RKPFGDFMEP KFEFAVKFNA LELDDSDLAI FIAVIILSGD RPGLLNVKPI DATA SEQUENCE EDIQDNLLQA LELQLKLNHP ESSQLFAKLL QKMTDLRQIV TEHVQLLQVI DATA SEQUENCE KKTETDMSLH PLLQEIYKDL 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 207 E HA 0.000 nan 4.350 nan 0.000 0.291 207 E C 0.000 176.598 176.600 -0.003 0.000 1.382 207 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 207 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 208 S N 0.901 116.597 115.700 -0.006 0.000 2.402 208 S HA 0.074 4.544 4.470 -0.000 0.000 0.229 208 S C 2.078 176.677 174.600 -0.003 0.000 1.021 208 S CA 1.255 59.450 58.200 -0.009 0.000 0.974 208 S CB -0.219 62.972 63.200 -0.014 0.000 0.800 208 S HN 0.507 nan 8.310 nan 0.000 0.484 209 A N 2.205 125.025 122.820 0.000 0.000 1.933 209 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 209 A C 1.980 179.570 177.584 0.010 0.000 1.175 209 A CA 1.703 53.743 52.037 0.005 0.000 0.628 209 A CB -0.860 18.143 19.000 0.005 0.000 0.814 209 A HN 0.535 nan 8.150 nan 0.000 0.444 210 D N -0.037 120.367 120.400 0.007 0.000 2.178 210 D HA -0.081 4.559 4.640 -0.000 0.000 0.202 210 D C 1.875 178.184 176.300 0.015 0.000 0.974 210 D CA 0.963 54.968 54.000 0.009 0.000 0.841 210 D CB -0.210 40.593 40.800 0.004 0.000 0.953 210 D HN 0.482 nan 8.370 nan 0.000 0.478 211 L N 0.341 121.572 121.223 0.013 0.000 2.240 211 L HA -0.029 4.310 4.340 -0.000 0.000 0.211 211 L C 2.397 179.284 176.870 0.028 0.000 1.106 211 L CA 0.475 55.325 54.840 0.018 0.000 0.793 211 L CB -0.081 41.980 42.059 0.004 0.000 0.927 211 L HN -0.137 nan 8.230 nan 0.000 0.446 212 R N 0.473 120.987 120.500 0.023 0.000 2.090 212 R HA 0.002 4.342 4.340 -0.000 0.000 0.228 212 R C 2.337 178.669 176.300 0.053 0.000 1.110 212 R CA 1.313 57.432 56.100 0.031 0.000 0.973 212 R CB -0.930 29.382 30.300 0.020 0.000 0.869 212 R HN 0.296 nan 8.270 nan 0.000 0.440 213 A N 1.343 124.193 122.820 0.050 0.000 1.902 213 A HA -0.146 4.173 4.320 -0.000 0.000 0.217 213 A C 2.161 179.803 177.584 0.097 0.000 1.181 213 A CA 1.156 53.232 52.037 0.064 0.000 0.623 213 A CB -0.509 18.515 19.000 0.040 0.000 0.818 213 A HN 0.201 nan 8.150 nan 0.000 0.443 214 L N -0.170 121.102 121.223 0.082 0.000 2.017 214 L HA -0.042 4.298 4.340 -0.000 0.000 0.208 214 L C 2.702 179.673 176.870 0.169 0.000 1.073 214 L CA 2.223 57.131 54.840 0.112 0.000 0.745 214 L CB -1.072 41.032 42.059 0.075 0.000 0.894 214 L HN 0.349 nan 8.230 nan 0.000 0.432 215 A N -0.620 122.275 122.820 0.126 0.000 1.917 215 A HA -0.256 4.064 4.320 -0.000 0.000 0.219 215 A C 2.380 180.066 177.584 0.170 0.000 1.182 215 A CA 2.041 54.154 52.037 0.126 0.000 0.633 215 A CB -0.663 18.379 19.000 0.071 0.000 0.819 215 A HN 0.390 nan 8.150 nan 0.000 0.448 216 K N -0.297 120.202 120.400 0.165 0.000 2.025 216 K HA -0.190 4.130 4.320 -0.000 0.000 0.207 216 K C 1.899 178.622 176.600 0.205 0.000 1.049 216 K CA 2.178 58.579 56.287 0.190 0.000 0.933 216 K CB -0.890 31.695 32.500 0.142 0.000 0.714 216 K HN 0.703 nan 8.250 nan 0.000 0.438 217 H N 0.500 119.635 119.070 0.109 0.000 2.319 217 H HA -0.072 4.483 4.556 -0.000 0.000 0.297 217 H C 2.035 177.444 175.328 0.135 0.000 1.097 217 H CA 2.495 58.599 56.048 0.093 0.000 1.285 217 H CB -0.247 29.551 29.762 0.060 0.000 1.368 217 H HN 0.123 nan 8.280 nan 0.000 0.495 218 L N -0.979 120.336 121.223 0.153 0.000 2.056 218 L HA -0.186 4.154 4.340 -0.000 0.000 0.207 218 L C 2.306 179.377 176.870 0.335 0.000 1.078 218 L CA 1.314 56.276 54.840 0.204 0.000 0.749 218 L CB -0.613 41.624 42.059 0.297 0.000 0.901 218 L HN 0.354 nan 8.230 nan 0.000 0.433 219 Y N 1.243 121.617 120.300 0.123 0.000 2.181 219 Y HA -0.294 4.256 4.550 -0.000 0.000 0.288 219 Y C 2.195 178.191 175.900 0.160 0.000 1.146 219 Y CA 1.562 59.721 58.100 0.098 0.000 1.164 219 Y CB -0.505 37.975 38.460 0.034 0.000 0.982 219 Y HN 0.219 nan 8.280 nan 0.000 0.515 220 D N -0.819 119.591 120.400 0.015 0.000 2.106 220 D HA -0.185 4.455 4.640 -0.000 0.000 0.191 220 D C 2.338 178.610 176.300 -0.046 0.000 0.997 220 D CA 2.152 56.096 54.000 -0.094 0.000 0.834 220 D CB -0.148 40.609 40.800 -0.071 0.000 0.956 220 D HN 0.331 nan 8.370 nan 0.000 0.448 221 S N -1.086 114.603 115.700 -0.018 0.000 2.382 221 S HA -0.173 4.297 4.470 -0.000 0.000 0.228 221 S C 1.774 176.510 174.600 0.227 0.000 1.027 221 S CA 0.735 58.953 58.200 0.030 0.000 0.991 221 S CB -0.532 62.624 63.200 -0.073 0.000 0.823 221 S HN 0.409 nan 8.310 nan 0.000 0.469 222 Y N 2.112 122.579 120.300 0.279 0.000 2.097 222 Y HA -0.169 4.381 4.550 -0.000 0.000 0.282 222 Y C 1.973 177.953 175.900 0.133 0.000 1.152 222 Y CA 1.501 59.740 58.100 0.232 0.000 1.136 222 Y CB -0.373 38.238 38.460 0.251 0.000 0.975 222 Y HN 0.148 nan 8.280 nan 0.000 0.498 223 I N 0.257 120.956 120.570 0.216 0.000 2.286 223 I HA -0.315 3.855 4.170 -0.000 0.000 0.248 223 I C 2.228 178.312 176.117 -0.056 0.000 1.115 223 I CA 1.634 62.959 61.300 0.043 0.000 1.392 223 I CB -0.351 37.584 38.000 -0.108 0.000 1.065 223 I HN 0.217 nan 8.210 nan 0.000 0.418 224 K N 0.061 120.416 120.400 -0.075 0.000 2.148 224 K HA -0.065 4.255 4.320 -0.000 0.000 0.204 224 K C 2.122 178.611 176.600 -0.185 0.000 1.050 224 K CA 1.360 57.582 56.287 -0.108 0.000 0.942 224 K CB 0.004 32.450 32.500 -0.089 0.000 0.724 224 K HN 0.181 nan 8.250 nan 0.000 0.446 225 S N -0.149 115.360 115.700 -0.318 0.000 2.456 225 S HA 0.128 4.598 4.470 -0.000 0.000 0.224 225 S C -0.051 174.084 174.600 -0.774 0.000 1.035 225 S CA 0.262 58.098 58.200 -0.606 0.000 0.940 225 S CB 0.226 62.885 63.200 -0.902 0.000 0.799 225 S HN 0.055 nan 8.310 nan 0.000 0.508 226 F N 2.116 121.905 119.950 -0.268 0.000 2.366 226 F HA 0.415 4.942 4.527 -0.000 0.000 0.366 226 F C -1.984 173.686 175.800 -0.218 0.000 1.096 226 F CA -2.563 55.248 58.000 -0.315 0.000 1.060 226 F CB 1.154 39.813 39.000 -0.569 0.000 1.282 226 F HN -0.067 nan 8.300 nan 0.000 0.450 227 P HA -0.073 nan 4.420 nan 0.000 0.223 227 P C 0.136 177.444 177.300 0.014 0.000 1.151 227 P CA 0.821 63.914 63.100 -0.012 0.000 0.787 227 P CB 0.704 32.390 31.700 -0.024 0.000 0.788 228 L N 1.290 122.525 121.223 0.021 0.000 2.301 228 L HA 0.347 4.686 4.340 -0.000 0.000 0.278 228 L C 0.136 177.026 176.870 0.034 0.000 1.022 228 L CA -0.619 54.239 54.840 0.031 0.000 0.854 228 L CB 0.520 42.596 42.059 0.027 0.000 1.226 228 L HN -0.140 nan 8.230 nan 0.000 0.429 229 T N 0.016 114.614 114.554 0.074 0.000 2.849 229 T HA 0.218 4.568 4.350 -0.000 0.000 0.284 229 T C 1.116 175.897 174.700 0.136 0.000 1.004 229 T CA -0.376 61.807 62.100 0.139 0.000 1.021 229 T CB 1.074 70.074 68.868 0.219 0.000 1.013 229 T HN 0.624 nan 8.240 nan 0.000 0.527 230 K N 0.480 120.987 120.400 0.178 0.000 2.063 230 K HA -0.132 4.187 4.320 -0.000 0.000 0.208 230 K C 2.419 179.090 176.600 0.119 0.000 1.048 230 K CA 1.350 57.721 56.287 0.140 0.000 0.928 230 K CB -0.852 31.736 32.500 0.148 0.000 0.713 230 K HN 0.731 nan 8.250 nan 0.000 0.442 231 A N 1.399 124.299 122.820 0.133 0.000 1.908 231 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 231 A C 2.046 179.683 177.584 0.087 0.000 1.181 231 A CA 1.930 54.030 52.037 0.106 0.000 0.627 231 A CB -0.469 18.604 19.000 0.122 0.000 0.818 231 A HN 0.412 nan 8.150 nan 0.000 0.445 232 K N -0.465 119.989 120.400 0.091 0.000 2.062 232 K HA 0.017 4.337 4.320 -0.000 0.000 0.205 232 K C 2.184 178.826 176.600 0.069 0.000 1.051 232 K CA 1.097 57.428 56.287 0.072 0.000 0.941 232 K CB -0.357 32.183 32.500 0.068 0.000 0.719 232 K HN 0.327 nan 8.250 nan 0.000 0.440 233 A N 1.805 124.672 122.820 0.079 0.000 1.892 233 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 233 A C 2.083 179.713 177.584 0.077 0.000 1.188 233 A CA 1.531 53.619 52.037 0.085 0.000 0.631 233 A CB -0.534 18.523 19.000 0.095 0.000 0.822 233 A HN 0.239 nan 8.150 nan 0.000 0.447 234 R N -0.537 120.005 120.500 0.071 0.000 2.092 234 R HA -0.008 4.332 4.340 -0.000 0.000 0.231 234 R C 2.358 178.680 176.300 0.037 0.000 1.119 234 R CA 1.352 57.485 56.100 0.055 0.000 0.970 234 R CB -1.214 29.118 30.300 0.053 0.000 0.864 234 R HN 0.555 nan 8.270 nan 0.000 0.440 235 A N 0.849 123.692 122.820 0.039 0.000 1.929 235 A HA -0.052 4.268 4.320 -0.000 0.000 0.216 235 A C 2.282 179.877 177.584 0.019 0.000 1.176 235 A CA 0.878 52.931 52.037 0.027 0.000 0.628 235 A CB -0.349 18.670 19.000 0.033 0.000 0.816 235 A HN 0.163 nan 8.150 nan 0.000 0.444 236 I N -0.435 120.152 120.570 0.029 0.000 2.163 236 I HA -0.236 3.934 4.170 -0.000 0.000 0.240 236 I C 2.356 178.465 176.117 -0.013 0.000 1.081 236 I CA 1.094 62.406 61.300 0.021 0.000 1.353 236 I CB -0.322 37.707 38.000 0.048 0.000 1.054 236 I HN 0.265 nan 8.210 nan 0.000 0.407 237 L N 0.180 121.398 121.223 -0.007 0.000 2.083 237 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 237 L C 2.414 179.236 176.870 -0.079 0.000 1.083 237 L CA 1.940 56.742 54.840 -0.062 0.000 0.752 237 L CB -0.779 41.282 42.059 0.003 0.000 0.899 237 L HN 0.438 nan 8.230 nan 0.000 0.433 238 T N -3.220 111.312 114.554 -0.036 0.000 3.069 238 T HA 0.390 4.740 4.350 -0.000 0.000 0.252 238 T C 0.946 175.626 174.700 -0.033 0.000 1.053 238 T CA 0.152 62.231 62.100 -0.034 0.000 0.964 238 T CB 0.006 68.867 68.868 -0.012 0.000 1.005 238 T HN 0.427 nan 8.240 nan 0.000 0.532 239 G N 1.401 110.180 108.800 -0.034 0.000 2.954 239 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.672 239 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.672 239 G C -0.137 174.756 174.900 -0.011 0.000 1.598 239 G CA 0.268 45.354 45.100 -0.023 0.000 1.063 239 G HN 0.712 nan 8.290 nan 0.000 0.584 240 K N -1.652 118.745 120.400 -0.005 0.000 2.797 240 K HA 0.245 4.565 4.320 -0.000 0.000 0.234 240 K C 2.711 179.313 176.600 0.004 0.000 1.805 240 K CA 1.433 57.718 56.287 -0.004 0.000 1.052 240 K CB -0.598 31.898 32.500 -0.008 0.000 2.129 240 K HN 1.139 nan 8.250 nan 0.000 0.412 241 T N -0.583 113.974 114.554 0.004 0.000 2.897 241 T HA -0.168 4.181 4.350 -0.000 0.000 0.271 241 T C 1.730 176.437 174.700 0.011 0.000 1.084 241 T CA 2.067 64.171 62.100 0.007 0.000 1.123 241 T CB -1.133 67.738 68.868 0.005 0.000 0.865 241 T HN 0.523 nan 8.240 nan 0.000 0.496 242 T N -1.654 112.909 114.554 0.014 0.000 2.995 242 T HA 0.091 4.441 4.350 -0.000 0.000 0.269 242 T C 0.527 175.239 174.700 0.020 0.000 1.091 242 T CA 0.484 62.595 62.100 0.018 0.000 1.128 242 T CB -0.097 68.784 68.868 0.021 0.000 0.891 242 T HN 0.471 nan 8.240 nan 0.000 0.492 243 D N -0.028 120.384 120.400 0.020 0.000 2.592 243 D HA 0.467 5.107 4.640 -0.000 0.000 0.263 243 D C -0.686 175.627 176.300 0.022 0.000 1.132 243 D CA -0.725 53.289 54.000 0.024 0.000 0.996 243 D CB 2.005 42.822 40.800 0.029 0.000 1.442 243 D HN -0.034 nan 8.370 nan 0.000 0.486 244 K N 0.090 120.507 120.400 0.028 0.000 2.221 244 K HA 0.495 4.815 4.320 -0.000 0.000 0.243 244 K C -0.459 176.160 176.600 0.032 0.000 0.968 244 K CA -0.688 55.617 56.287 0.029 0.000 0.846 244 K CB 1.729 34.250 32.500 0.035 0.000 1.141 244 K HN 0.204 nan 8.250 nan 0.000 0.434 245 S N 3.045 118.762 115.700 0.028 0.000 2.548 245 S HA 0.296 4.766 4.470 -0.000 0.000 0.277 245 S C -2.107 172.527 174.600 0.056 0.000 1.315 245 S CA -0.940 57.272 58.200 0.019 0.000 1.050 245 S CB 0.555 63.756 63.200 0.001 0.000 0.918 245 S HN 0.361 nan 8.310 nan 0.000 0.497 246 P HA 0.259 nan 4.420 nan 0.000 0.277 246 P C -0.728 176.672 177.300 0.166 0.000 1.240 246 P CA -0.609 62.575 63.100 0.139 0.000 0.798 246 P CB 0.411 32.214 31.700 0.172 0.000 0.979 247 F N 2.358 122.361 119.950 0.089 0.000 2.456 247 F HA 0.243 4.770 4.527 -0.000 0.000 0.358 247 F C -0.318 175.570 175.800 0.146 0.000 1.095 247 F CA -0.105 57.950 58.000 0.092 0.000 1.216 247 F CB 0.671 39.711 39.000 0.066 0.000 1.125 247 F HN -0.014 nan 8.300 nan 0.000 0.549 248 V N 8.068 127.845 119.914 -0.229 0.000 2.370 248 V HA 0.289 4.408 4.120 -0.000 0.000 0.279 248 V C 0.084 176.241 176.094 0.104 0.000 1.029 248 V CA -0.652 61.700 62.300 0.087 0.000 0.870 248 V CB 1.258 33.150 31.823 0.116 0.000 0.984 248 V HN 0.543 nan 8.190 nan 0.000 0.451 249 I N 6.391 127.063 120.570 0.169 0.000 2.312 249 I HA 0.327 4.497 4.170 -0.000 0.000 0.290 249 I C 0.285 176.310 176.117 -0.152 0.000 1.008 249 I CA -0.151 61.110 61.300 -0.065 0.000 1.226 249 I CB 0.712 38.662 38.000 -0.082 0.000 1.371 249 I HN 0.858 nan 8.210 nan 0.000 0.468 250 Y N 3.070 123.156 120.300 -0.358 0.000 2.563 250 Y HA 0.390 4.940 4.550 -0.000 0.000 0.273 250 Y C -0.436 175.318 175.900 -0.242 0.000 1.034 250 Y CA -0.770 57.202 58.100 -0.214 0.000 1.217 250 Y CB 0.223 38.646 38.460 -0.063 0.000 1.380 250 Y HN 0.502 nan 8.280 nan 0.000 0.568 251 D N -1.003 118.832 120.400 -0.941 0.000 2.677 251 D HA 0.190 4.830 4.640 -0.000 0.000 0.298 251 D C 0.442 176.441 176.300 -0.501 0.000 1.250 251 D CA -0.701 53.014 54.000 -0.475 0.000 0.888 251 D CB 0.581 41.249 40.800 -0.219 0.000 1.397 251 D HN -0.094 nan 8.370 nan 0.000 0.461 252 M N 0.514 120.078 119.600 -0.060 0.000 2.267 252 M HA -0.059 4.421 4.480 -0.000 0.000 0.263 252 M C 1.052 177.297 176.300 -0.092 0.000 1.063 252 M CA 1.482 56.785 55.300 0.006 0.000 1.090 252 M CB -1.136 31.513 32.600 0.082 0.000 1.392 252 M HN 0.406 nan 8.290 nan 0.000 0.422 253 N N -0.213 118.397 118.700 -0.151 0.000 2.022 253 N HA -0.122 4.618 4.740 -0.000 0.000 0.195 253 N C 1.728 177.143 175.510 -0.158 0.000 1.063 253 N CA 2.076 55.049 53.050 -0.128 0.000 0.851 253 N CB -1.276 37.141 38.487 -0.117 0.000 1.050 253 N HN 0.440 nan 8.380 nan 0.000 0.425 254 S N 1.097 116.601 115.700 -0.326 0.000 2.392 254 S HA -0.167 4.303 4.470 -0.000 0.000 0.232 254 S C 1.958 176.526 174.600 -0.052 0.000 1.041 254 S CA 1.085 59.164 58.200 -0.200 0.000 1.026 254 S CB -0.857 61.998 63.200 -0.574 0.000 0.845 254 S HN 0.279 nan 8.310 nan 0.000 0.465 255 L N 1.163 122.249 121.223 -0.230 0.000 2.042 255 L HA 0.014 4.354 4.340 -0.000 0.000 0.210 255 L C 2.540 179.374 176.870 -0.059 0.000 1.076 255 L CA 2.090 56.848 54.840 -0.137 0.000 0.749 255 L CB -0.583 41.394 42.059 -0.137 0.000 0.893 255 L HN 0.442 nan 8.230 nan 0.000 0.432 256 M N -1.616 117.952 119.600 -0.054 0.000 2.099 256 M HA -0.221 4.258 4.480 -0.000 0.000 0.262 256 M C 2.248 178.515 176.300 -0.054 0.000 1.067 256 M CA 1.884 57.160 55.300 -0.040 0.000 1.124 256 M CB -0.042 32.542 32.600 -0.026 0.000 1.353 256 M HN 0.326 nan 8.290 nan 0.000 0.410 257 M N -0.376 119.208 119.600 -0.027 0.000 2.374 257 M HA -0.087 4.393 4.480 -0.000 0.000 0.264 257 M C 1.864 178.007 176.300 -0.263 0.000 1.067 257 M CA 1.325 56.607 55.300 -0.030 0.000 1.103 257 M CB -0.437 32.251 32.600 0.146 0.000 1.402 257 M HN 0.491 nan 8.290 nan 0.000 0.444 258 G N 0.421 109.052 108.800 -0.281 0.000 2.396 258 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.214 258 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.214 258 G C 0.215 174.887 174.900 -0.381 0.000 1.166 258 G CA -0.122 44.629 45.100 -0.582 0.000 0.793 258 G HN 0.554 nan 8.290 nan 0.000 0.533 259 E N 1.766 121.848 120.200 -0.196 0.000 2.257 259 E HA 0.334 4.683 4.350 -0.000 0.000 0.278 259 E C -1.071 175.447 176.600 -0.137 0.000 1.049 259 E CA -0.260 56.059 56.400 -0.135 0.000 0.876 259 E CB 1.154 30.808 29.700 -0.077 0.000 1.035 259 E HN 0.137 nan 8.360 nan 0.000 0.419 276 E N 1.752 121.934 120.200 -0.030 0.000 2.392 276 E HA 0.191 4.540 4.350 -0.000 0.000 0.256 276 E C 1.204 177.771 176.600 -0.055 0.000 1.145 276 E CA 0.175 56.555 56.400 -0.032 0.000 0.929 276 E CB 1.190 30.875 29.700 -0.027 0.000 0.998 276 E HN -0.097 nan 8.360 nan 0.000 0.442 277 V N 2.151 122.044 119.914 -0.035 0.000 2.215 277 V HA -0.359 3.761 4.120 -0.000 0.000 0.249 277 V C 2.176 178.208 176.094 -0.102 0.000 1.054 277 V CA 3.203 65.488 62.300 -0.024 0.000 1.012 277 V CB -1.063 30.779 31.823 0.032 0.000 0.639 277 V HN 0.888 nan 8.190 nan 0.000 0.448 278 A N -0.479 122.236 122.820 -0.174 0.000 1.940 278 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 278 A C 2.147 179.321 177.584 -0.684 0.000 1.176 278 A CA 2.328 54.162 52.037 -0.338 0.000 0.631 278 A CB -0.712 18.137 19.000 -0.251 0.000 0.814 278 A HN 0.684 nan 8.150 nan 0.000 0.446 279 I N -1.531 118.639 120.570 -0.666 0.000 2.286 279 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 279 I C 2.714 178.711 176.117 -0.200 0.000 1.104 279 I CA 1.417 62.368 61.300 -0.581 0.000 1.397 279 I CB -0.322 37.511 38.000 -0.278 0.000 1.072 279 I HN 0.344 nan 8.210 nan 0.000 0.417 280 R N 1.378 121.795 120.500 -0.138 0.000 2.081 280 R HA -0.130 4.210 4.340 -0.000 0.000 0.235 280 R C 2.324 178.599 176.300 -0.043 0.000 1.131 280 R CA 1.465 57.529 56.100 -0.061 0.000 0.960 280 R CB -0.135 30.139 30.300 -0.043 0.000 0.856 280 R HN 0.286 nan 8.270 nan 0.000 0.436 281 I N 0.018 120.558 120.570 -0.050 0.000 2.286 281 I HA -0.269 3.901 4.170 -0.000 0.000 0.248 281 I C 2.074 178.177 176.117 -0.023 0.000 1.115 281 I CA 1.021 62.314 61.300 -0.011 0.000 1.392 281 I CB -0.296 37.713 38.000 0.016 0.000 1.065 281 I HN 0.196 nan 8.210 nan 0.000 0.418 282 F N 1.735 121.549 119.950 -0.226 0.000 2.171 282 F HA -0.225 4.302 4.527 -0.000 0.000 0.300 282 F C 2.645 178.387 175.800 -0.098 0.000 1.090 282 F CA 1.570 59.447 58.000 -0.205 0.000 1.293 282 F CB -0.197 38.610 39.000 -0.321 0.000 1.013 282 F HN 0.032 nan 8.300 nan 0.000 0.486 283 Q N 0.255 120.023 119.800 -0.053 0.000 2.119 283 Q HA -0.074 4.266 4.340 -0.000 0.000 0.201 283 Q C 2.555 178.518 176.000 -0.061 0.000 0.972 283 Q CA 1.222 56.988 55.803 -0.062 0.000 0.847 283 Q CB -1.142 27.607 28.738 0.019 0.000 0.903 283 Q HN 0.577 nan 8.270 nan 0.000 0.433 284 G N 1.249 110.025 108.800 -0.041 0.000 2.491 284 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.218 284 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.218 284 G C 1.819 176.727 174.900 0.013 0.000 1.180 284 G CA 1.433 46.547 45.100 0.023 0.000 0.774 284 G HN 0.578 nan 8.290 nan 0.000 0.562 285 C N -0.452 118.786 119.300 -0.104 0.000 2.464 285 C HA 0.183 4.643 4.460 -0.000 0.000 0.278 285 C C 2.623 177.493 174.990 -0.199 0.000 1.375 285 C CA 1.097 60.034 59.018 -0.135 0.000 1.761 285 C CB -0.903 26.757 27.740 -0.133 0.000 1.944 285 C HN 0.525 nan 8.230 nan 0.000 0.509 286 Q N -0.134 119.483 119.800 -0.304 0.000 2.084 286 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 286 Q C 2.009 177.956 176.000 -0.089 0.000 0.978 286 Q CA 2.007 57.661 55.803 -0.248 0.000 0.844 286 Q CB -0.463 28.081 28.738 -0.324 0.000 0.898 286 Q HN 0.747 nan 8.270 nan 0.000 0.426 287 F N 0.648 120.498 119.950 -0.166 0.000 2.146 287 F HA -0.088 4.439 4.527 -0.000 0.000 0.298 287 F C 2.064 177.776 175.800 -0.147 0.000 1.096 287 F CA 1.114 59.028 58.000 -0.145 0.000 1.275 287 F CB -0.051 38.891 39.000 -0.097 0.000 1.008 287 F HN -0.016 nan 8.300 nan 0.000 0.480 288 R N 0.549 120.875 120.500 -0.290 0.000 2.081 288 R HA -0.097 4.243 4.340 -0.000 0.000 0.235 288 R C 2.423 178.531 176.300 -0.320 0.000 1.131 288 R CA 1.371 57.261 56.100 -0.350 0.000 0.960 288 R CB -1.272 28.934 30.300 -0.158 0.000 0.856 288 R HN 0.305 nan 8.270 nan 0.000 0.436 289 S N 0.459 116.012 115.700 -0.245 0.000 2.370 289 S HA -0.107 4.363 4.470 -0.000 0.000 0.226 289 S C 2.144 176.578 174.600 -0.276 0.000 1.033 289 S CA 1.353 59.419 58.200 -0.224 0.000 1.011 289 S CB -0.265 62.843 63.200 -0.153 0.000 0.852 289 S HN 0.058 nan 8.310 nan 0.000 0.457 290 V N 2.004 121.716 119.914 -0.338 0.000 2.295 290 V HA -0.204 3.915 4.120 -0.000 0.000 0.246 290 V C 2.351 178.216 176.094 -0.382 0.000 1.049 290 V CA 1.752 63.811 62.300 -0.403 0.000 1.024 290 V CB -0.680 30.780 31.823 -0.605 0.000 0.648 290 V HN 0.518 nan 8.190 nan 0.000 0.447 291 E N 0.236 120.150 120.200 -0.476 0.000 2.110 291 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 291 E C 2.325 178.778 176.600 -0.246 0.000 0.988 291 E CA 1.284 57.453 56.400 -0.385 0.000 0.804 291 E CB -0.340 29.068 29.700 -0.487 0.000 0.745 291 E HN 0.612 nan 8.360 nan 0.000 0.458 292 A N 1.094 123.775 122.820 -0.231 0.000 1.877 292 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 292 A C 2.531 180.037 177.584 -0.131 0.000 1.186 292 A CA 1.253 53.201 52.037 -0.148 0.000 0.620 292 A CB -0.698 18.197 19.000 -0.174 0.000 0.822 292 A HN 0.119 nan 8.150 nan 0.000 0.443 293 V N 0.067 119.868 119.914 -0.190 0.000 2.407 293 V HA -0.332 3.787 4.120 -0.000 0.000 0.248 293 V C 2.615 178.627 176.094 -0.137 0.000 1.055 293 V CA 2.246 64.439 62.300 -0.179 0.000 1.049 293 V CB -1.027 30.665 31.823 -0.219 0.000 0.662 293 V HN 0.645 nan 8.190 nan 0.000 0.455 294 Q N -0.076 119.634 119.800 -0.149 0.000 2.050 294 Q HA -0.259 4.081 4.340 -0.000 0.000 0.202 294 Q C 2.309 178.232 176.000 -0.129 0.000 0.980 294 Q CA 2.032 57.758 55.803 -0.128 0.000 0.840 294 Q CB -0.233 28.422 28.738 -0.138 0.000 0.898 294 Q HN 0.703 nan 8.270 nan 0.000 0.424 295 E N 0.546 120.663 120.200 -0.137 0.000 2.077 295 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 295 E C 1.953 178.432 176.600 -0.201 0.000 0.989 295 E CA 1.094 57.366 56.400 -0.213 0.000 0.800 295 E CB -0.116 29.496 29.700 -0.148 0.000 0.746 295 E HN 0.350 nan 8.360 nan 0.000 0.452 296 I N 0.816 121.398 120.570 0.020 0.000 2.252 296 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 296 I C 2.332 178.448 176.117 -0.002 0.000 1.102 296 I CA 1.079 62.450 61.300 0.119 0.000 1.385 296 I CB -0.414 37.629 38.000 0.072 0.000 1.064 296 I HN 0.081 nan 8.210 nan 0.000 0.414 297 T N -0.033 114.481 114.554 -0.068 0.000 2.720 297 T HA -0.241 4.109 4.350 -0.000 0.000 0.268 297 T C 1.828 176.466 174.700 -0.103 0.000 1.037 297 T CA 1.536 63.584 62.100 -0.087 0.000 1.144 297 T CB -0.265 68.567 68.868 -0.060 0.000 0.864 297 T HN 0.410 nan 8.240 nan 0.000 0.444 298 E N -0.342 119.789 120.200 -0.114 0.000 2.085 298 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 298 E C 1.997 178.514 176.600 -0.139 0.000 0.994 298 E CA 1.097 57.419 56.400 -0.130 0.000 0.801 298 E CB -0.177 29.419 29.700 -0.172 0.000 0.743 298 E HN 0.622 nan 8.360 nan 0.000 0.453 299 Y N 0.610 120.740 120.300 -0.283 0.000 2.200 299 Y HA -0.156 4.394 4.550 -0.000 0.000 0.290 299 Y C 2.026 177.818 175.900 -0.179 0.000 1.137 299 Y CA 1.553 59.516 58.100 -0.229 0.000 1.163 299 Y CB -0.586 37.764 38.460 -0.183 0.000 0.988 299 Y HN 0.094 nan 8.280 nan 0.000 0.518 300 A N 0.618 123.249 122.820 -0.315 0.000 1.917 300 A HA -0.276 4.044 4.320 -0.000 0.000 0.219 300 A C 2.192 179.369 177.584 -0.677 0.000 1.182 300 A CA 2.250 53.874 52.037 -0.689 0.000 0.633 300 A CB -0.692 17.740 19.000 -0.946 0.000 0.819 300 A HN 0.552 nan 8.150 nan 0.000 0.448 301 K N 0.087 120.293 120.400 -0.324 0.000 2.160 301 K HA -0.105 4.215 4.320 -0.000 0.000 0.206 301 K C 2.046 178.627 176.600 -0.032 0.000 1.047 301 K CA 1.560 57.834 56.287 -0.022 0.000 0.930 301 K CB -0.174 32.334 32.500 0.013 0.000 0.720 301 K HN 0.461 nan 8.250 nan 0.000 0.450 302 S N 0.763 116.367 115.700 -0.160 0.000 2.489 302 S HA 0.057 4.527 4.470 -0.000 0.000 0.228 302 S C 0.728 175.334 174.600 0.010 0.000 0.995 302 S CA 0.238 58.386 58.200 -0.086 0.000 0.934 302 S CB -0.117 62.950 63.200 -0.223 0.000 0.771 302 S HN 0.175 nan 8.310 nan 0.000 0.522 303 I N 3.570 124.049 120.570 -0.152 0.000 2.581 303 I HA 0.101 4.271 4.170 -0.000 0.000 0.285 303 I C -2.521 173.641 176.117 0.075 0.000 1.129 303 I CA -2.075 59.199 61.300 -0.044 0.000 1.397 303 I CB 0.237 38.171 38.000 -0.110 0.000 1.399 303 I HN -0.113 nan 8.210 nan 0.000 0.537 304 P HA 0.032 nan 4.420 nan 0.000 0.263 304 P C 0.876 178.204 177.300 0.048 0.000 1.195 304 P CA 0.711 63.813 63.100 0.003 0.000 0.762 304 P CB 0.700 32.349 31.700 -0.084 0.000 0.799 305 G N 2.833 111.664 108.800 0.051 0.000 2.284 305 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.230 305 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.230 305 G C 0.886 175.828 174.900 0.070 0.000 1.021 305 G CA 0.196 45.324 45.100 0.047 0.000 0.619 305 G HN 0.489 nan 8.290 nan 0.000 0.510 306 F N 2.479 122.420 119.950 -0.015 0.000 2.069 306 F HA -0.067 4.460 4.527 -0.000 0.000 0.298 306 F C 2.778 178.571 175.800 -0.012 0.000 1.113 306 F CA 3.492 61.485 58.000 -0.012 0.000 1.214 306 F CB -0.338 38.650 39.000 -0.021 0.000 0.978 306 F HN 0.522 nan 8.300 nan 0.000 0.474 307 V N -1.229 118.732 119.914 0.080 0.000 2.913 307 V HA -0.190 3.930 4.120 -0.000 0.000 0.260 307 V C 1.272 177.308 176.094 -0.096 0.000 1.098 307 V CA 2.124 64.411 62.300 -0.023 0.000 1.121 307 V CB -1.455 30.419 31.823 0.084 0.000 0.714 307 V HN 0.436 nan 8.190 nan 0.000 0.487 308 N N 0.459 119.111 118.700 -0.080 0.000 2.463 308 N HA 0.261 5.001 4.740 -0.000 0.000 0.181 308 N C 0.413 175.859 175.510 -0.107 0.000 1.078 308 N CA 0.060 53.067 53.050 -0.072 0.000 0.902 308 N CB -0.156 38.308 38.487 -0.039 0.000 0.970 308 N HN 0.451 nan 8.380 nan 0.000 0.451 309 L N 0.790 121.905 121.223 -0.180 0.000 2.464 309 L HA 0.042 4.381 4.340 -0.000 0.000 0.264 309 L C 0.829 177.597 176.870 -0.170 0.000 1.199 309 L CA -0.422 54.308 54.840 -0.183 0.000 0.818 309 L CB 0.269 42.172 42.059 -0.260 0.000 1.102 309 L HN 0.221 nan 8.230 nan 0.000 0.473 310 D N 1.047 121.375 120.400 -0.120 0.000 2.571 310 D HA -0.122 4.518 4.640 -0.000 0.000 0.231 310 D C 0.789 177.017 176.300 -0.119 0.000 1.133 310 D CA -0.055 53.889 54.000 -0.093 0.000 0.862 310 D CB 0.967 41.730 40.800 -0.063 0.000 1.179 310 D HN 0.369 nan 8.370 nan 0.000 0.474 311 L N 5.546 126.714 121.223 -0.092 0.000 2.083 311 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 311 L C 1.854 178.685 176.870 -0.064 0.000 1.083 311 L CA 1.548 56.335 54.840 -0.087 0.000 0.752 311 L CB -0.741 41.286 42.059 -0.052 0.000 0.899 311 L HN 0.463 nan 8.230 nan 0.000 0.433 312 N N -0.027 118.647 118.700 -0.042 0.000 2.149 312 N HA -0.188 4.552 4.740 -0.000 0.000 0.188 312 N C 1.363 176.866 175.510 -0.012 0.000 1.019 312 N CA 1.707 54.746 53.050 -0.017 0.000 0.857 312 N CB -0.259 38.223 38.487 -0.007 0.000 0.997 312 N HN 0.446 nan 8.380 nan 0.000 0.426 313 D N 1.033 121.408 120.400 -0.042 0.000 2.149 313 D HA -0.055 4.585 4.640 -0.000 0.000 0.201 313 D C 2.011 178.272 176.300 -0.064 0.000 0.972 313 D CA 0.578 54.555 54.000 -0.038 0.000 0.835 313 D CB -0.211 40.553 40.800 -0.061 0.000 0.966 313 D HN 0.328 nan 8.370 nan 0.000 0.476 314 Q N 0.267 119.951 119.800 -0.192 0.000 2.077 314 Q HA -0.141 4.199 4.340 -0.000 0.000 0.206 314 Q C 2.310 178.355 176.000 0.075 0.000 0.989 314 Q CA 1.214 56.852 55.803 -0.275 0.000 0.853 314 Q CB -0.081 28.422 28.738 -0.392 0.000 0.907 314 Q HN 0.169 nan 8.270 nan 0.000 0.418 315 V N 0.324 120.262 119.914 0.042 0.000 2.295 315 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 315 V C 2.212 178.365 176.094 0.097 0.000 1.049 315 V CA 2.174 64.516 62.300 0.070 0.000 1.024 315 V CB -0.882 30.961 31.823 0.034 0.000 0.648 315 V HN 0.438 nan 8.190 nan 0.000 0.447 316 T N 0.512 115.133 114.554 0.111 0.000 2.708 316 T HA -0.133 4.217 4.350 -0.000 0.000 0.266 316 T C 1.906 176.771 174.700 0.276 0.000 1.037 316 T CA 1.565 63.784 62.100 0.198 0.000 1.146 316 T CB -0.316 68.657 68.868 0.174 0.000 0.865 316 T HN 0.285 nan 8.240 nan 0.000 0.435 317 L N 0.264 121.620 121.223 0.222 0.000 2.042 317 L HA -0.082 4.258 4.340 -0.000 0.000 0.210 317 L C 2.509 179.520 176.870 0.235 0.000 1.076 317 L CA 1.231 56.224 54.840 0.254 0.000 0.749 317 L CB -0.593 41.666 42.059 0.334 0.000 0.893 317 L HN 0.264 nan 8.230 nan 0.000 0.432 318 L N -0.278 121.074 121.223 0.215 0.000 2.027 318 L HA -0.219 4.121 4.340 -0.000 0.000 0.206 318 L C 2.741 179.628 176.870 0.029 0.000 1.074 318 L CA 1.206 56.107 54.840 0.101 0.000 0.745 318 L CB -0.479 41.637 42.059 0.095 0.000 0.898 318 L HN 0.242 nan 8.230 nan 0.000 0.433 319 K N -0.228 120.189 120.400 0.029 0.000 2.074 319 K HA -0.247 4.073 4.320 -0.000 0.000 0.209 319 K C 1.980 178.565 176.600 -0.026 0.000 1.048 319 K CA 2.021 58.256 56.287 -0.087 0.000 0.926 319 K CB -0.175 32.233 32.500 -0.153 0.000 0.713 319 K HN 0.260 nan 8.250 nan 0.000 0.444 320 Y N -1.224 119.164 120.300 0.145 0.000 2.503 320 Y HA 0.141 4.691 4.550 -0.000 0.000 0.278 320 Y C 2.259 178.250 175.900 0.151 0.000 1.111 320 Y CA 0.582 58.768 58.100 0.144 0.000 1.270 320 Y CB 0.413 38.907 38.460 0.057 0.000 1.063 320 Y HN 0.194 nan 8.280 nan 0.000 0.548 321 G N -1.221 107.718 108.800 0.232 0.000 2.539 321 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.215 321 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.215 321 G C 1.660 176.578 174.900 0.029 0.000 1.141 321 G CA 0.591 45.756 45.100 0.109 0.000 0.806 321 G HN 0.239 nan 8.290 nan 0.000 0.533 322 V N 1.218 121.113 119.914 -0.032 0.000 2.343 322 V HA -0.175 3.945 4.120 -0.000 0.000 0.247 322 V C 2.617 178.502 176.094 -0.348 0.000 1.051 322 V CA 2.258 64.416 62.300 -0.238 0.000 1.036 322 V CB -0.585 31.030 31.823 -0.347 0.000 0.654 322 V HN 0.610 nan 8.190 nan 0.000 0.451 323 H N -0.334 118.527 119.070 -0.347 0.000 2.293 323 H HA -0.160 4.395 4.556 -0.000 0.000 0.300 323 H C 2.210 177.004 175.328 -0.890 0.000 1.082 323 H CA 1.653 57.325 56.048 -0.626 0.000 1.308 323 H CB -0.315 29.226 29.762 -0.367 0.000 1.375 323 H HN 0.513 nan 8.280 nan 0.000 0.495 324 E N 0.887 120.934 120.200 -0.255 0.000 2.130 324 E HA -0.141 4.208 4.350 -0.000 0.000 0.196 324 E C 2.291 178.715 176.600 -0.292 0.000 0.998 324 E CA 1.063 57.327 56.400 -0.226 0.000 0.806 324 E CB -0.056 29.588 29.700 -0.093 0.000 0.738 324 E HN 0.481 nan 8.360 nan 0.000 0.459 325 I N 0.538 120.940 120.570 -0.279 0.000 2.353 325 I HA -0.217 3.953 4.170 -0.000 0.000 0.248 325 I C 2.259 178.191 176.117 -0.309 0.000 1.119 325 I CA 0.734 61.878 61.300 -0.260 0.000 1.417 325 I CB -0.109 37.772 38.000 -0.199 0.000 1.078 325 I HN 0.084 nan 8.210 nan 0.000 0.421 326 I N 0.047 120.368 120.570 -0.415 0.000 2.179 326 I HA -0.326 3.844 4.170 -0.000 0.000 0.242 326 I C 2.358 178.310 176.117 -0.275 0.000 1.088 326 I CA 1.687 62.754 61.300 -0.388 0.000 1.357 326 I CB -0.386 37.340 38.000 -0.457 0.000 1.051 326 I HN 0.160 nan 8.210 nan 0.000 0.409 327 Y N 0.215 120.400 120.300 -0.192 0.000 2.314 327 Y HA -0.140 4.410 4.550 -0.000 0.000 0.293 327 Y C 2.792 178.597 175.900 -0.157 0.000 1.129 327 Y CA 0.823 58.792 58.100 -0.219 0.000 1.201 327 Y CB -1.828 36.414 38.460 -0.363 0.000 0.999 327 Y HN 0.095 nan 8.280 nan 0.000 0.541 328 T N 0.019 114.526 114.554 -0.079 0.000 2.708 328 T HA -0.172 4.178 4.350 -0.000 0.000 0.266 328 T C 1.958 176.627 174.700 -0.052 0.000 1.037 328 T CA 1.627 63.664 62.100 -0.104 0.000 1.146 328 T CB -0.273 68.543 68.868 -0.086 0.000 0.865 328 T HN 0.293 nan 8.240 nan 0.000 0.435 329 M N 0.072 119.620 119.600 -0.086 0.000 2.334 329 M HA 0.128 4.607 4.480 -0.000 0.000 0.266 329 M C 2.162 178.431 176.300 -0.052 0.000 1.082 329 M CA 0.590 55.832 55.300 -0.098 0.000 1.141 329 M CB -0.270 32.163 32.600 -0.279 0.000 1.380 329 M HN 0.158 nan 8.290 nan 0.000 0.440 330 L N 1.151 122.348 121.223 -0.042 0.000 2.079 330 L HA -0.120 4.219 4.340 -0.000 0.000 0.210 330 L C 2.498 179.379 176.870 0.020 0.000 1.081 330 L CA 2.085 56.915 54.840 -0.017 0.000 0.752 330 L CB -0.810 41.245 42.059 -0.008 0.000 0.896 330 L HN 0.226 nan 8.230 nan 0.000 0.433 331 A N -1.478 121.389 122.820 0.078 0.000 1.986 331 A HA -0.232 4.088 4.320 -0.000 0.000 0.220 331 A C 2.378 180.038 177.584 0.127 0.000 1.171 331 A CA 2.008 54.116 52.037 0.117 0.000 0.640 331 A CB -0.942 18.154 19.000 0.161 0.000 0.811 331 A HN 0.563 nan 8.150 nan 0.000 0.451 332 S N -0.254 115.518 115.700 0.120 0.000 2.399 332 S HA -0.064 4.406 4.470 -0.000 0.000 0.231 332 S C 1.432 176.096 174.600 0.107 0.000 1.022 332 S CA 1.384 59.656 58.200 0.119 0.000 0.983 332 S CB -0.330 62.934 63.200 0.106 0.000 0.803 332 S HN 0.573 nan 8.310 nan 0.000 0.480 333 L N -0.035 121.242 121.223 0.089 0.000 2.592 333 L HA 0.305 4.645 4.340 -0.000 0.000 0.227 333 L C 0.309 177.276 176.870 0.161 0.000 1.127 333 L CA 0.122 55.028 54.840 0.110 0.000 0.884 333 L CB -0.335 41.766 42.059 0.070 0.000 1.065 333 L HN 0.237 nan 8.230 nan 0.000 0.457 334 M N 0.698 120.389 119.600 0.152 0.000 2.508 334 M HA 0.308 4.787 4.480 -0.000 0.000 0.327 334 M C -0.563 175.895 176.300 0.263 0.000 1.160 334 M CA -0.545 54.885 55.300 0.217 0.000 0.980 334 M CB 2.033 34.694 32.600 0.102 0.000 1.693 334 M HN 0.052 nan 8.290 nan 0.000 0.452 335 N N 1.222 120.138 118.700 0.360 0.000 2.890 335 N HA 0.361 5.101 4.740 -0.000 0.000 0.317 335 N C -0.015 175.684 175.510 0.316 0.000 1.355 335 N CA -1.012 52.206 53.050 0.280 0.000 0.803 335 N CB 0.340 38.960 38.487 0.222 0.000 1.465 335 N HN 0.597 nan 8.380 nan 0.000 0.591 336 K N -1.463 119.060 120.400 0.206 0.000 2.360 336 K HA -0.096 4.224 4.320 -0.000 0.000 0.201 336 K C -0.393 176.248 176.600 0.067 0.000 1.046 336 K CA 1.446 57.820 56.287 0.144 0.000 0.945 336 K CB -0.159 32.392 32.500 0.085 0.000 0.750 336 K HN 0.387 nan 8.250 nan 0.000 0.464 337 D N 0.545 121.037 120.400 0.153 0.000 2.366 337 D HA 0.159 4.799 4.640 -0.000 0.000 0.205 337 D C 0.805 177.169 176.300 0.107 0.000 1.022 337 D CA 0.949 55.034 54.000 0.141 0.000 0.868 337 D CB 1.090 42.045 40.800 0.259 0.000 0.953 337 D HN 0.482 nan 8.370 nan 0.000 0.514 338 G N -0.823 108.093 108.800 0.193 0.000 2.333 338 G HA2 0.312 4.272 3.960 -0.000 0.000 0.288 338 G HA3 0.312 4.272 3.960 -0.000 0.000 0.288 338 G C -2.047 172.911 174.900 0.097 0.000 1.286 338 G CA -0.282 44.760 45.100 -0.096 0.000 0.865 338 G HN 0.053 nan 8.290 nan 0.000 0.506 339 V N 0.420 120.152 119.914 -0.302 0.000 2.709 339 V HA 0.688 4.808 4.120 -0.000 0.000 0.308 339 V C -0.065 176.001 176.094 -0.047 0.000 1.062 339 V CA -0.917 61.373 62.300 -0.016 0.000 0.901 339 V CB 1.544 33.377 31.823 0.017 0.000 1.003 339 V HN 0.817 nan 8.190 nan 0.000 0.425 340 L N 6.911 128.264 121.223 0.217 0.000 2.490 340 L HA 0.368 4.707 4.340 -0.000 0.000 0.274 340 L C 0.122 177.071 176.870 0.132 0.000 1.201 340 L CA 0.459 55.450 54.840 0.251 0.000 0.869 340 L CB 0.565 42.761 42.059 0.227 0.000 1.123 340 L HN 0.678 nan 8.230 nan 0.000 0.484 341 I N -1.348 119.306 120.570 0.139 0.000 3.145 341 I HA 0.483 4.653 4.170 -0.000 0.000 0.313 341 I C 0.229 176.405 176.117 0.098 0.000 1.122 341 I CA -1.020 60.339 61.300 0.099 0.000 0.987 341 I CB 2.012 40.068 38.000 0.093 0.000 1.236 341 I HN 0.577 nan 8.210 nan 0.000 0.453 342 S N 1.540 117.288 115.700 0.079 0.000 3.405 342 S HA -0.180 4.290 4.470 -0.000 0.000 0.373 342 S C 0.282 174.922 174.600 0.067 0.000 0.939 342 S CA 1.137 59.380 58.200 0.072 0.000 1.295 342 S CB -1.736 61.504 63.200 0.066 0.000 0.919 342 S HN 0.918 nan 8.310 nan 0.000 0.535 343 E N -1.168 119.066 120.200 0.056 0.000 2.360 343 E HA -0.312 4.038 4.350 -0.000 0.000 0.238 343 E C 1.160 177.799 176.600 0.065 0.000 1.186 343 E CA 1.156 57.585 56.400 0.049 0.000 0.719 343 E CB -1.947 27.775 29.700 0.038 0.000 1.236 343 E HN 1.828 nan 8.360 nan 0.000 0.386 344 G N -0.185 108.667 108.800 0.087 0.000 2.179 344 G HA2 -0.429 3.531 3.960 -0.000 0.000 0.260 344 G HA3 -0.429 3.531 3.960 -0.000 0.000 0.260 344 G C 0.870 175.840 174.900 0.116 0.000 0.977 344 G CA 0.769 45.933 45.100 0.108 0.000 0.641 344 G HN 0.444 nan 8.290 nan 0.000 0.533 345 Q N -0.054 119.809 119.800 0.105 0.000 2.230 345 Q HA 0.270 4.610 4.340 -0.000 0.000 0.202 345 Q C 1.702 177.800 176.000 0.164 0.000 0.963 345 Q CA 1.004 56.874 55.803 0.111 0.000 0.866 345 Q CB 0.114 28.900 28.738 0.080 0.000 0.931 345 Q HN 0.674 nan 8.270 nan 0.000 0.452 346 G N -0.528 108.382 108.800 0.184 0.000 2.644 346 G HA2 0.537 4.497 3.960 -0.000 0.000 0.307 346 G HA3 0.537 4.497 3.960 -0.000 0.000 0.307 346 G C -1.803 173.293 174.900 0.325 0.000 1.250 346 G CA -0.530 44.722 45.100 0.254 0.000 0.996 346 G HN 0.109 nan 8.290 nan 0.000 0.489 347 F N 0.587 120.632 119.950 0.158 0.000 2.730 347 F HA 0.587 5.114 4.527 -0.000 0.000 0.335 347 F C -0.477 175.419 175.800 0.161 0.000 1.212 347 F CA -0.971 57.115 58.000 0.144 0.000 1.016 347 F CB 2.002 41.069 39.000 0.111 0.000 1.290 347 F HN 0.430 nan 8.300 nan 0.000 0.495 348 M N 6.308 125.761 119.600 -0.244 0.000 2.157 348 M HA 0.366 4.846 4.480 -0.000 0.000 0.354 348 M C -0.114 175.995 176.300 -0.319 0.000 1.170 348 M CA -0.404 54.828 55.300 -0.113 0.000 1.060 348 M CB 1.247 33.900 32.600 0.089 0.000 1.615 348 M HN 0.762 nan 8.290 nan 0.000 0.460 349 T N 1.265 115.765 114.554 -0.090 0.000 2.918 349 T HA 0.228 4.578 4.350 -0.000 0.000 0.302 349 T C 0.952 175.628 174.700 -0.040 0.000 1.045 349 T CA -0.501 61.556 62.100 -0.071 0.000 1.114 349 T CB 1.145 70.087 68.868 0.123 0.000 0.965 349 T HN 0.934 nan 8.240 nan 0.000 0.540 350 R N 1.191 121.535 120.500 -0.261 0.000 2.083 350 R HA -0.149 4.190 4.340 -0.000 0.000 0.237 350 R C 2.325 178.506 176.300 -0.197 0.000 1.137 350 R CA 2.073 57.843 56.100 -0.551 0.000 0.951 350 R CB -0.323 29.395 30.300 -0.971 0.000 0.851 350 R HN 0.902 nan 8.270 nan 0.000 0.434 351 E N -0.556 119.599 120.200 -0.076 0.000 2.070 351 E HA -0.248 4.102 4.350 -0.000 0.000 0.197 351 E C 1.769 178.427 176.600 0.097 0.000 1.004 351 E CA 1.584 57.995 56.400 0.019 0.000 0.805 351 E CB -0.272 29.465 29.700 0.063 0.000 0.744 351 E HN 0.330 nan 8.360 nan 0.000 0.451 352 F N 1.332 121.291 119.950 0.015 0.000 2.134 352 F HA -0.144 4.383 4.527 -0.000 0.000 0.299 352 F C 1.949 177.779 175.800 0.050 0.000 1.097 352 F CA 1.148 59.171 58.000 0.039 0.000 1.264 352 F CB -0.213 38.815 39.000 0.046 0.000 1.001 352 F HN -0.093 nan 8.300 nan 0.000 0.479 353 L N 0.274 121.468 121.223 -0.048 0.000 2.083 353 L HA -0.237 4.103 4.340 -0.000 0.000 0.209 353 L C 2.547 179.393 176.870 -0.040 0.000 1.083 353 L CA 1.737 56.539 54.840 -0.064 0.000 0.752 353 L CB -0.656 41.497 42.059 0.157 0.000 0.899 353 L HN 0.097 nan 8.230 nan 0.000 0.433 354 K N -0.345 120.043 120.400 -0.020 0.000 2.288 354 K HA -0.114 4.206 4.320 -0.000 0.000 0.201 354 K C 2.182 178.769 176.600 -0.022 0.000 1.048 354 K CA 1.220 57.505 56.287 -0.003 0.000 0.956 354 K CB 0.103 32.595 32.500 -0.014 0.000 0.746 354 K HN 0.337 nan 8.250 nan 0.000 0.461 355 S N 0.071 115.735 115.700 -0.060 0.000 2.527 355 S HA 0.029 4.499 4.470 -0.000 0.000 0.222 355 S C 0.692 175.240 174.600 -0.087 0.000 0.985 355 S CA -0.342 57.827 58.200 -0.051 0.000 0.921 355 S CB -0.078 63.114 63.200 -0.014 0.000 0.772 355 S HN 0.021 nan 8.310 nan 0.000 0.529 356 L N 2.821 123.957 121.223 -0.146 0.000 2.492 356 L HA 0.256 4.595 4.340 -0.000 0.000 0.280 356 L C 1.123 178.003 176.870 0.017 0.000 1.240 356 L CA 0.253 55.027 54.840 -0.110 0.000 0.831 356 L CB -0.275 41.730 42.059 -0.091 0.000 1.100 356 L HN 0.344 nan 8.230 nan 0.000 0.505 357 R N 1.416 121.952 120.500 0.061 0.000 2.740 357 R HA -0.116 4.223 4.340 -0.000 0.000 0.263 357 R C 1.345 177.714 176.300 0.114 0.000 0.997 357 R CA 0.373 56.535 56.100 0.103 0.000 1.108 357 R CB 0.351 30.742 30.300 0.153 0.000 0.969 357 R HN 0.569 nan 8.270 nan 0.000 0.431 358 K N 2.245 122.672 120.400 0.045 0.000 2.049 358 K HA -0.224 4.096 4.320 -0.000 0.000 0.219 358 K C -0.732 175.825 176.600 -0.072 0.000 1.056 358 K CA 2.380 58.657 56.287 -0.016 0.000 0.946 358 K CB -0.722 31.757 32.500 -0.035 0.000 0.723 358 K HN 0.599 nan 8.250 nan 0.000 0.453 359 P HA -0.062 nan 4.420 nan 0.000 0.220 359 P C 1.171 178.318 177.300 -0.254 0.000 1.154 359 P CA 1.186 64.097 63.100 -0.315 0.000 0.830 359 P CB -0.008 31.392 31.700 -0.500 0.000 0.803 360 F N 1.202 121.208 119.950 0.094 0.000 2.234 360 F HA 0.072 4.599 4.527 -0.000 0.000 0.299 360 F C 2.609 178.553 175.800 0.239 0.000 1.087 360 F CA 1.475 59.661 58.000 0.311 0.000 1.340 360 F CB -1.668 37.426 39.000 0.156 0.000 1.031 360 F HN -0.038 nan 8.300 nan 0.000 0.500 361 G N -0.923 108.017 108.800 0.233 0.000 2.527 361 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.219 361 G HA3 -0.199 3.760 3.960 -0.000 0.000 0.219 361 G C 1.190 176.149 174.900 0.098 0.000 1.117 361 G CA 1.017 46.190 45.100 0.122 0.000 0.759 361 G HN 0.241 nan 8.290 nan 0.000 0.556 362 D N -1.043 119.388 120.400 0.052 0.000 2.389 362 D HA 0.123 4.763 4.640 -0.000 0.000 0.206 362 D C 1.667 177.962 176.300 -0.009 0.000 1.055 362 D CA -0.383 53.598 54.000 -0.032 0.000 0.856 362 D CB 0.092 40.794 40.800 -0.164 0.000 0.957 362 D HN 0.233 nan 8.370 nan 0.000 0.509 363 F N 0.696 120.712 119.950 0.111 0.000 2.095 363 F HA -0.160 4.367 4.527 -0.000 0.000 0.298 363 F C 2.335 178.231 175.800 0.159 0.000 1.104 363 F CA 1.144 59.246 58.000 0.170 0.000 1.232 363 F CB -0.077 39.101 39.000 0.296 0.000 0.987 363 F HN -0.034 nan 8.300 nan 0.000 0.475 364 M N -1.061 118.755 119.600 0.360 0.000 2.435 364 M HA -0.038 4.442 4.480 -0.000 0.000 0.265 364 M C 2.015 178.514 176.300 0.331 0.000 1.104 364 M CA 0.784 56.262 55.300 0.296 0.000 1.140 364 M CB -0.885 31.939 32.600 0.375 0.000 1.372 364 M HN 0.025 nan 8.290 nan 0.000 0.456 365 E N 0.766 121.152 120.200 0.309 0.000 2.086 365 E HA -0.198 4.151 4.350 -0.000 0.000 0.205 365 E C -0.602 176.125 176.600 0.211 0.000 1.027 365 E CA 1.806 58.369 56.400 0.272 0.000 0.830 365 E CB -1.725 28.056 29.700 0.135 0.000 0.751 365 E HN 0.311 nan 8.360 nan 0.000 0.456 366 P HA -0.106 nan 4.420 nan 0.000 0.218 366 P C 1.058 178.389 177.300 0.052 0.000 1.149 366 P CA 1.499 64.631 63.100 0.054 0.000 0.817 366 P CB 0.039 31.723 31.700 -0.026 0.000 0.785 367 K N -1.444 118.952 120.400 -0.007 0.000 2.057 367 K HA -0.055 4.265 4.320 -0.000 0.000 0.206 367 K C 1.749 178.363 176.600 0.024 0.000 1.050 367 K CA 1.225 57.474 56.287 -0.063 0.000 0.935 367 K CB -0.973 31.415 32.500 -0.188 0.000 0.715 367 K HN 0.061 nan 8.250 nan 0.000 0.439 368 F N 1.687 121.700 119.950 0.106 0.000 2.134 368 F HA -0.145 4.382 4.527 -0.000 0.000 0.299 368 F C 2.092 177.954 175.800 0.103 0.000 1.097 368 F CA 1.385 59.447 58.000 0.102 0.000 1.264 368 F CB -0.301 38.746 39.000 0.078 0.000 1.001 368 F HN 0.105 nan 8.300 nan 0.000 0.479 369 E N -0.727 119.646 120.200 0.287 0.000 2.110 369 E HA -0.249 4.101 4.350 -0.000 0.000 0.193 369 E C 2.099 178.815 176.600 0.193 0.000 0.988 369 E CA 1.377 57.894 56.400 0.196 0.000 0.804 369 E CB -0.418 29.373 29.700 0.152 0.000 0.745 369 E HN 0.419 nan 8.360 nan 0.000 0.458 370 F N 1.467 121.459 119.950 0.070 0.000 2.084 370 F HA -0.139 4.388 4.527 -0.000 0.000 0.296 370 F C 2.238 178.110 175.800 0.120 0.000 1.111 370 F CA 1.440 59.482 58.000 0.071 0.000 1.224 370 F CB -0.457 38.550 39.000 0.012 0.000 0.991 370 F HN -0.065 nan 8.300 nan 0.000 0.471 371 A N 0.272 123.142 122.820 0.084 0.000 1.892 371 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 371 A C 2.353 179.934 177.584 -0.006 0.000 1.188 371 A CA 2.335 54.379 52.037 0.012 0.000 0.631 371 A CB -1.546 17.517 19.000 0.106 0.000 0.822 371 A HN 0.324 nan 8.150 nan 0.000 0.447 372 V N 0.185 120.135 119.914 0.060 0.000 2.282 372 V HA -0.295 3.825 4.120 -0.000 0.000 0.249 372 V C 2.670 178.750 176.094 -0.023 0.000 1.057 372 V CA 2.454 64.783 62.300 0.048 0.000 1.032 372 V CB -0.583 31.290 31.823 0.085 0.000 0.645 372 V HN 0.448 nan 8.190 nan 0.000 0.447 373 K N -0.844 119.521 120.400 -0.058 0.000 2.001 373 K HA -0.118 4.202 4.320 -0.000 0.000 0.208 373 K C 1.975 178.471 176.600 -0.173 0.000 1.048 373 K CA 1.567 57.796 56.287 -0.096 0.000 0.932 373 K CB -0.938 31.523 32.500 -0.065 0.000 0.715 373 K HN 0.467 nan 8.250 nan 0.000 0.437 374 F N 2.804 122.459 119.950 -0.492 0.000 2.134 374 F HA -0.197 4.330 4.527 -0.000 0.000 0.299 374 F C 1.590 177.218 175.800 -0.288 0.000 1.097 374 F CA 1.415 59.100 58.000 -0.525 0.000 1.264 374 F CB -0.228 38.182 39.000 -0.983 0.000 1.001 374 F HN 0.096 nan 8.300 nan 0.000 0.479 375 N N 0.608 119.254 118.700 -0.090 0.000 2.443 375 N HA -0.118 4.622 4.740 -0.000 0.000 0.184 375 N C 1.780 177.207 175.510 -0.138 0.000 1.037 375 N CA 1.045 54.050 53.050 -0.076 0.000 0.896 375 N CB -0.641 37.858 38.487 0.021 0.000 0.959 375 N HN 0.401 nan 8.380 nan 0.000 0.442 376 A N 0.384 123.108 122.820 -0.159 0.000 2.119 376 A HA 0.029 4.349 4.320 -0.000 0.000 0.217 376 A C 2.049 179.510 177.584 -0.205 0.000 1.153 376 A CA 0.501 52.451 52.037 -0.145 0.000 0.692 376 A CB -0.413 18.519 19.000 -0.114 0.000 0.799 376 A HN 0.227 nan 8.150 nan 0.000 0.458 377 L N -0.817 120.207 121.223 -0.332 0.000 2.395 377 L HA -0.038 4.302 4.340 -0.000 0.000 0.218 377 L C 0.226 176.881 176.870 -0.359 0.000 1.130 377 L CA 0.478 55.077 54.840 -0.401 0.000 0.826 377 L CB -0.561 41.131 42.059 -0.612 0.000 0.941 377 L HN 0.445 nan 8.230 nan 0.000 0.451 378 E N 0.461 120.506 120.200 -0.258 0.000 2.389 378 E HA -0.211 4.138 4.350 -0.000 0.000 0.243 378 E C -0.140 176.403 176.600 -0.095 0.000 1.154 378 E CA 0.327 56.651 56.400 -0.127 0.000 0.723 378 E CB -2.074 27.597 29.700 -0.048 0.000 1.261 378 E HN 0.477 nan 8.360 nan 0.000 0.390 379 L N 1.297 122.397 121.223 -0.206 0.000 2.439 379 L HA 0.128 4.468 4.340 -0.000 0.000 0.269 379 L C 1.082 177.953 176.870 0.002 0.000 1.179 379 L CA 0.191 54.956 54.840 -0.126 0.000 0.828 379 L CB 0.210 42.132 42.059 -0.229 0.000 1.106 379 L HN 0.129 nan 8.230 nan 0.000 0.467 380 D N -0.775 119.645 120.400 0.034 0.000 2.449 380 D HA 0.136 4.775 4.640 -0.000 0.000 0.250 380 D C 0.318 176.575 176.300 -0.073 0.000 1.050 380 D CA -0.662 53.333 54.000 -0.008 0.000 1.024 380 D CB 0.751 41.531 40.800 -0.034 0.000 1.218 380 D HN 0.334 nan 8.370 nan 0.000 0.566 381 D N -0.510 119.846 120.400 -0.074 0.000 2.158 381 D HA -0.192 4.448 4.640 -0.000 0.000 0.197 381 D C 1.946 177.938 176.300 -0.514 0.000 0.995 381 D CA 2.092 55.979 54.000 -0.189 0.000 0.846 381 D CB -0.246 40.667 40.800 0.189 0.000 0.941 381 D HN 0.517 nan 8.370 nan 0.000 0.456 382 S N 0.696 115.989 115.700 -0.678 0.000 2.402 382 S HA -0.147 4.323 4.470 -0.000 0.000 0.229 382 S C 1.480 175.879 174.600 -0.335 0.000 1.021 382 S CA 0.949 58.649 58.200 -0.834 0.000 0.974 382 S CB -0.038 62.570 63.200 -0.987 0.000 0.800 382 S HN 0.083 nan 8.310 nan 0.000 0.484 383 D N 2.130 122.410 120.400 -0.201 0.000 2.103 383 D HA 0.046 4.686 4.640 -0.000 0.000 0.199 383 D C 2.077 178.386 176.300 0.015 0.000 0.978 383 D CA 1.015 54.988 54.000 -0.044 0.000 0.829 383 D CB -0.487 40.317 40.800 0.007 0.000 0.981 383 D HN 0.378 nan 8.370 nan 0.000 0.464 384 L N 1.037 122.241 121.223 -0.031 0.000 2.131 384 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 384 L C 2.612 179.490 176.870 0.014 0.000 1.092 384 L CA 0.919 55.814 54.840 0.091 0.000 0.759 384 L CB -0.489 41.615 42.059 0.075 0.000 0.903 384 L HN -0.036 nan 8.230 nan 0.000 0.435 385 A N 0.854 123.504 122.820 -0.283 0.000 1.892 385 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 385 A C 2.174 179.888 177.584 0.217 0.000 1.188 385 A CA 2.028 54.008 52.037 -0.094 0.000 0.631 385 A CB -0.725 18.227 19.000 -0.079 0.000 0.822 385 A HN 0.421 nan 8.150 nan 0.000 0.447 386 I N -2.286 118.392 120.570 0.181 0.000 2.500 386 I HA -0.115 4.055 4.170 -0.000 0.000 0.252 386 I C 2.306 178.591 176.117 0.280 0.000 1.142 386 I CA 1.007 62.448 61.300 0.234 0.000 1.451 386 I CB -0.375 37.738 38.000 0.188 0.000 1.093 386 I HN 0.368 nan 8.210 nan 0.000 0.430 387 F N 2.878 122.909 119.950 0.135 0.000 2.102 387 F HA -0.189 4.337 4.527 -0.000 0.000 0.298 387 F C 2.289 178.177 175.800 0.147 0.000 1.105 387 F CA 1.690 59.780 58.000 0.150 0.000 1.239 387 F CB -0.366 38.734 39.000 0.168 0.000 0.991 387 F HN 0.053 nan 8.300 nan 0.000 0.474 388 I N -1.207 119.360 120.570 -0.005 0.000 2.546 388 I HA 0.006 4.176 4.170 -0.000 0.000 0.255 388 I C 2.243 178.385 176.117 0.041 0.000 1.163 388 I CA 1.294 62.525 61.300 -0.115 0.000 1.457 388 I CB -1.232 36.738 38.000 -0.051 0.000 1.092 388 I HN 0.086 nan 8.210 nan 0.000 0.434 389 A N 1.674 124.618 122.820 0.206 0.000 1.898 389 A HA -0.068 4.252 4.320 -0.000 0.000 0.216 389 A C 2.418 180.053 177.584 0.084 0.000 1.181 389 A CA 1.959 54.114 52.037 0.195 0.000 0.620 389 A CB -1.066 18.073 19.000 0.231 0.000 0.819 389 A HN 0.329 nan 8.150 nan 0.000 0.442 390 V N 0.370 120.321 119.914 0.061 0.000 2.332 390 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 390 V C 2.430 178.502 176.094 -0.036 0.000 1.055 390 V CA 2.112 64.437 62.300 0.042 0.000 1.038 390 V CB -0.714 31.172 31.823 0.105 0.000 0.651 390 V HN 0.577 nan 8.190 nan 0.000 0.450 391 I N -0.388 120.078 120.570 -0.174 0.000 2.127 391 I HA -0.288 3.882 4.170 -0.000 0.000 0.241 391 I C 2.292 178.378 176.117 -0.051 0.000 1.075 391 I CA 1.959 63.153 61.300 -0.177 0.000 1.334 391 I CB -0.362 37.447 38.000 -0.318 0.000 1.040 391 I HN 0.241 nan 8.210 nan 0.000 0.405 392 I N 0.288 120.847 120.570 -0.019 0.000 2.179 392 I HA -0.245 3.924 4.170 -0.000 0.000 0.242 392 I C 1.150 177.325 176.117 0.096 0.000 1.088 392 I CA 0.986 62.307 61.300 0.035 0.000 1.357 392 I CB -0.194 37.802 38.000 -0.006 0.000 1.051 392 I HN 0.150 nan 8.210 nan 0.000 0.409 393 L N 2.135 123.414 121.223 0.094 0.000 2.727 393 L HA 0.163 4.502 4.340 -0.000 0.000 0.237 393 L C -0.037 176.878 176.870 0.075 0.000 1.370 393 L CA 0.443 55.354 54.840 0.118 0.000 1.248 393 L CB -1.118 41.016 42.059 0.125 0.000 1.556 393 L HN 0.107 nan 8.230 nan 0.000 0.420 394 S N 0.153 115.888 115.700 0.058 0.000 2.422 394 S HA 0.312 4.782 4.470 -0.000 0.000 0.298 394 S C 1.352 175.963 174.600 0.019 0.000 1.118 394 S CA -0.458 57.760 58.200 0.030 0.000 1.083 394 S CB 1.639 64.844 63.200 0.008 0.000 0.971 394 S HN 0.610 nan 8.310 nan 0.000 0.478 395 G N 1.190 110.000 108.800 0.016 0.000 2.956 395 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.207 395 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.207 395 G C 0.244 175.133 174.900 -0.018 0.000 1.162 395 G CA 0.024 45.127 45.100 0.004 0.000 0.796 395 G HN 0.553 nan 8.290 nan 0.000 0.527 396 D N -0.250 120.130 120.400 -0.034 0.000 2.440 396 D HA 0.121 4.761 4.640 -0.000 0.000 0.216 396 D C 0.658 176.887 176.300 -0.119 0.000 1.150 396 D CA -0.272 53.694 54.000 -0.057 0.000 0.832 396 D CB 0.356 41.133 40.800 -0.040 0.000 0.992 396 D HN -0.016 nan 8.370 nan 0.000 0.502 397 R N 1.389 121.800 120.500 -0.149 0.000 2.442 397 R HA 0.245 4.585 4.340 -0.000 0.000 0.291 397 R C -2.345 173.766 176.300 -0.315 0.000 1.069 397 R CA -1.833 54.074 56.100 -0.322 0.000 1.022 397 R CB -0.727 29.424 30.300 -0.249 0.000 0.976 397 R HN -0.019 nan 8.270 nan 0.000 0.443 398 P HA 0.008 nan 4.420 nan 0.000 0.262 398 P C 0.568 177.821 177.300 -0.079 0.000 1.182 398 P CA 0.784 63.746 63.100 -0.229 0.000 0.761 398 P CB 0.453 32.029 31.700 -0.207 0.000 0.795 399 G N 2.245 111.032 108.800 -0.022 0.000 2.147 399 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.244 399 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.244 399 G C -0.072 174.840 174.900 0.021 0.000 1.005 399 G CA -0.497 44.616 45.100 0.022 0.000 0.713 399 G HN 0.467 nan 8.290 nan 0.000 0.515 400 L N 0.302 121.524 121.223 -0.003 0.000 2.410 400 L HA 0.310 4.650 4.340 -0.000 0.000 0.273 400 L C 2.085 178.952 176.870 -0.004 0.000 1.144 400 L CA -0.628 54.211 54.840 -0.000 0.000 0.863 400 L CB 0.766 42.819 42.059 -0.011 0.000 1.140 400 L HN 0.142 nan 8.230 nan 0.000 0.463 401 L N 2.777 123.998 121.223 -0.004 0.000 2.068 401 L HA -0.024 4.316 4.340 -0.000 0.000 0.204 401 L C 0.524 177.388 176.870 -0.010 0.000 1.076 401 L CA 0.912 55.748 54.840 -0.007 0.000 0.753 401 L CB -0.167 41.887 42.059 -0.008 0.000 0.910 401 L HN 0.657 nan 8.230 nan 0.000 0.439 402 N N -0.251 118.440 118.700 -0.015 0.000 2.976 402 N HA 0.164 4.904 4.740 -0.000 0.000 0.255 402 N C 0.805 176.307 175.510 -0.012 0.000 1.312 402 N CA -0.060 52.980 53.050 -0.015 0.000 0.897 402 N CB 1.743 40.217 38.487 -0.022 0.000 1.184 402 N HN -0.134 nan 8.380 nan 0.000 0.497 403 V N 0.901 120.810 119.914 -0.008 0.000 2.407 403 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 403 V C 2.431 178.525 176.094 0.001 0.000 1.055 403 V CA 1.683 63.980 62.300 -0.005 0.000 1.049 403 V CB -0.171 31.649 31.823 -0.006 0.000 0.662 403 V HN 0.403 nan 8.190 nan 0.000 0.455 404 K N 0.882 121.282 120.400 -0.000 0.000 2.026 404 K HA -0.107 4.213 4.320 -0.000 0.000 0.208 404 K C -0.236 176.367 176.600 0.006 0.000 1.048 404 K CA 1.784 58.073 56.287 0.004 0.000 0.929 404 K CB -1.561 30.940 32.500 0.002 0.000 0.713 404 K HN 0.372 nan 8.250 nan 0.000 0.439 405 P HA -0.118 nan 4.420 nan 0.000 0.216 405 P C 1.196 178.502 177.300 0.010 0.000 1.150 405 P CA 1.335 64.435 63.100 0.000 0.000 0.837 405 P CB -0.047 31.645 31.700 -0.013 0.000 0.786 406 I N -0.217 120.359 120.570 0.011 0.000 2.179 406 I HA -0.242 3.928 4.170 -0.000 0.000 0.242 406 I C 2.253 178.393 176.117 0.039 0.000 1.088 406 I CA 1.660 62.978 61.300 0.029 0.000 1.357 406 I CB -0.750 37.266 38.000 0.026 0.000 1.051 406 I HN 0.027 nan 8.210 nan 0.000 0.409 407 E N 0.726 120.943 120.200 0.029 0.000 2.106 407 E HA -0.213 4.137 4.350 -0.000 0.000 0.192 407 E C 1.676 178.299 176.600 0.038 0.000 0.984 407 E CA 1.155 57.575 56.400 0.034 0.000 0.806 407 E CB -0.045 29.671 29.700 0.025 0.000 0.750 407 E HN 0.457 nan 8.360 nan 0.000 0.458 408 D N 0.562 120.981 120.400 0.031 0.000 2.144 408 D HA -0.112 4.528 4.640 -0.000 0.000 0.200 408 D C 1.935 178.259 176.300 0.038 0.000 0.978 408 D CA 0.801 54.820 54.000 0.030 0.000 0.833 408 D CB -0.083 40.729 40.800 0.021 0.000 0.961 408 D HN 0.206 nan 8.370 nan 0.000 0.470 409 I N 0.560 121.156 120.570 0.044 0.000 2.163 409 I HA -0.243 3.927 4.170 -0.000 0.000 0.240 409 I C 2.608 178.766 176.117 0.069 0.000 1.081 409 I CA 0.938 62.272 61.300 0.057 0.000 1.353 409 I CB -0.249 37.793 38.000 0.070 0.000 1.054 409 I HN -0.050 nan 8.210 nan 0.000 0.407 410 Q N 0.597 120.441 119.800 0.073 0.000 2.135 410 Q HA -0.299 4.040 4.340 -0.000 0.000 0.204 410 Q C 1.977 178.032 176.000 0.091 0.000 0.981 410 Q CA 1.957 57.811 55.803 0.084 0.000 0.856 410 Q CB -0.146 28.637 28.738 0.076 0.000 0.902 410 Q HN 0.444 nan 8.270 nan 0.000 0.425 411 D N 0.006 120.451 120.400 0.076 0.000 2.133 411 D HA -0.200 4.440 4.640 -0.000 0.000 0.195 411 D C 1.375 177.721 176.300 0.075 0.000 0.997 411 D CA 1.488 55.534 54.000 0.076 0.000 0.840 411 D CB -0.109 40.724 40.800 0.056 0.000 0.947 411 D HN 0.252 nan 8.370 nan 0.000 0.452 412 N N -0.868 117.871 118.700 0.064 0.000 2.216 412 N HA -0.005 4.735 4.740 -0.000 0.000 0.183 412 N C 2.080 177.634 175.510 0.072 0.000 1.017 412 N CA 0.437 53.521 53.050 0.056 0.000 0.861 412 N CB 0.064 38.578 38.487 0.045 0.000 0.986 412 N HN 0.133 nan 8.380 nan 0.000 0.428 413 L N 0.170 121.449 121.223 0.094 0.000 2.046 413 L HA -0.147 4.192 4.340 -0.000 0.000 0.208 413 L C 1.990 178.950 176.870 0.150 0.000 1.077 413 L CA 0.839 55.751 54.840 0.121 0.000 0.747 413 L CB -0.426 41.710 42.059 0.129 0.000 0.896 413 L HN 0.247 nan 8.230 nan 0.000 0.432 414 L N -0.862 120.463 121.223 0.170 0.000 2.017 414 L HA -0.241 4.099 4.340 -0.000 0.000 0.208 414 L C 2.724 179.669 176.870 0.124 0.000 1.073 414 L CA 1.271 56.266 54.840 0.258 0.000 0.745 414 L CB -0.482 41.754 42.059 0.295 0.000 0.894 414 L HN 0.306 nan 8.230 nan 0.000 0.432 415 Q N -0.451 119.380 119.800 0.053 0.000 2.077 415 Q HA -0.267 4.072 4.340 -0.000 0.000 0.206 415 Q C 2.372 178.342 176.000 -0.051 0.000 0.989 415 Q CA 1.979 57.762 55.803 -0.033 0.000 0.853 415 Q CB -0.249 28.488 28.738 -0.003 0.000 0.907 415 Q HN 0.591 nan 8.270 nan 0.000 0.418 416 A N 0.378 123.206 122.820 0.013 0.000 1.898 416 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 416 A C 1.970 179.566 177.584 0.021 0.000 1.181 416 A CA 1.127 53.178 52.037 0.024 0.000 0.620 416 A CB -0.631 18.408 19.000 0.064 0.000 0.819 416 A HN 0.371 nan 8.150 nan 0.000 0.442 417 L N 0.251 121.514 121.223 0.068 0.000 1.994 417 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 417 L C 2.309 179.159 176.870 -0.032 0.000 1.071 417 L CA 2.757 57.666 54.840 0.114 0.000 0.745 417 L CB -0.827 41.418 42.059 0.309 0.000 0.892 417 L HN 0.624 nan 8.230 nan 0.000 0.431 418 E N -0.893 119.101 120.200 -0.344 0.000 2.070 418 E HA -0.297 4.053 4.350 -0.000 0.000 0.197 418 E C 2.217 178.634 176.600 -0.304 0.000 1.004 418 E CA 1.814 57.782 56.400 -0.721 0.000 0.805 418 E CB -0.300 28.750 29.700 -1.082 0.000 0.744 418 E HN 0.429 nan 8.360 nan 0.000 0.451 419 L N 1.145 122.255 121.223 -0.188 0.000 2.056 419 L HA -0.198 4.142 4.340 -0.000 0.000 0.207 419 L C 2.503 179.336 176.870 -0.062 0.000 1.078 419 L CA 2.133 56.911 54.840 -0.104 0.000 0.749 419 L CB -0.720 41.298 42.059 -0.069 0.000 0.901 419 L HN 0.185 nan 8.230 nan 0.000 0.433 420 Q N -0.375 119.402 119.800 -0.039 0.000 2.061 420 Q HA -0.195 4.145 4.340 -0.000 0.000 0.204 420 Q C 2.064 178.072 176.000 0.014 0.000 0.984 420 Q CA 2.248 58.043 55.803 -0.013 0.000 0.846 420 Q CB -0.533 28.210 28.738 0.007 0.000 0.902 420 Q HN 0.615 nan 8.270 nan 0.000 0.421 421 L N -0.175 121.072 121.223 0.040 0.000 2.056 421 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 421 L C 2.524 179.441 176.870 0.078 0.000 1.078 421 L CA 1.422 56.329 54.840 0.111 0.000 0.749 421 L CB -0.466 41.650 42.059 0.096 0.000 0.901 421 L HN 0.199 nan 8.230 nan 0.000 0.433 422 K N 0.328 120.730 120.400 0.003 0.000 2.020 422 K HA -0.188 4.131 4.320 -0.000 0.000 0.212 422 K C 2.098 178.692 176.600 -0.009 0.000 1.050 422 K CA 1.497 57.778 56.287 -0.009 0.000 0.929 422 K CB -0.171 32.303 32.500 -0.045 0.000 0.714 422 K HN 0.212 nan 8.250 nan 0.000 0.443 423 L N 0.224 121.431 121.223 -0.026 0.000 2.072 423 L HA -0.142 4.198 4.340 -0.000 0.000 0.205 423 L C 2.182 179.006 176.870 -0.078 0.000 1.079 423 L CA 0.931 55.744 54.840 -0.044 0.000 0.752 423 L CB -0.360 41.673 42.059 -0.044 0.000 0.906 423 L HN 0.232 nan 8.230 nan 0.000 0.436 424 N N -1.097 117.540 118.700 -0.105 0.000 2.376 424 N HA -0.093 4.647 4.740 -0.000 0.000 0.177 424 N C 0.603 175.821 175.510 -0.486 0.000 1.024 424 N CA 0.850 53.735 53.050 -0.275 0.000 0.893 424 N CB 0.298 38.615 38.487 -0.284 0.000 0.980 424 N HN 0.273 nan 8.380 nan 0.000 0.439 425 H N -0.586 118.452 119.070 -0.052 0.000 2.386 425 H HA 0.246 4.802 4.556 -0.000 0.000 0.232 425 H C -1.759 173.546 175.328 -0.039 0.000 1.416 425 H CA -1.287 54.732 56.048 -0.049 0.000 1.285 425 H CB 1.316 31.043 29.762 -0.058 0.000 1.625 425 H HN 0.293 nan 8.280 nan 0.000 0.521 426 P HA -0.140 nan 4.420 nan 0.000 0.218 426 P C 1.086 178.396 177.300 0.017 0.000 1.149 426 P CA 1.106 64.212 63.100 0.009 0.000 0.817 426 P CB 0.611 32.303 31.700 -0.014 0.000 0.785 427 E N -0.242 119.971 120.200 0.020 0.000 2.435 427 E HA 0.028 4.378 4.350 -0.000 0.000 0.195 427 E C 0.736 177.347 176.600 0.018 0.000 1.029 427 E CA 0.290 56.698 56.400 0.014 0.000 0.865 427 E CB -0.276 29.428 29.700 0.008 0.000 0.833 427 E HN 0.101 nan 8.360 nan 0.000 0.510 428 S N 1.267 116.989 115.700 0.036 0.000 2.411 428 S HA 0.153 4.623 4.470 -0.000 0.000 0.304 428 S C -0.044 174.557 174.600 0.002 0.000 1.098 428 S CA -0.250 57.957 58.200 0.011 0.000 1.068 428 S CB 0.316 63.518 63.200 0.003 0.000 1.032 428 S HN -0.044 nan 8.310 nan 0.000 0.511 429 S N 3.947 119.643 115.700 -0.006 0.000 2.510 429 S HA 0.133 4.603 4.470 -0.000 0.000 0.279 429 S C 0.305 174.903 174.600 -0.003 0.000 1.284 429 S CA -0.014 58.185 58.200 -0.000 0.000 1.059 429 S CB 0.037 63.236 63.200 -0.003 0.000 0.901 429 S HN 0.829 nan 8.310 nan 0.000 0.491 430 Q N 1.714 121.526 119.800 0.020 0.000 2.457 430 Q HA -0.206 4.134 4.340 -0.000 0.000 0.283 430 Q C 0.502 176.512 176.000 0.016 0.000 1.234 430 Q CA 0.374 56.198 55.803 0.036 0.000 0.877 430 Q CB -1.890 26.861 28.738 0.020 0.000 1.250 430 Q HN 0.763 nan 8.270 nan 0.000 0.481 431 L N -0.888 120.339 121.223 0.007 0.000 2.093 431 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 431 L C 1.768 178.632 176.870 -0.009 0.000 1.085 431 L CA 1.999 56.804 54.840 -0.059 0.000 0.755 431 L CB -0.481 41.501 42.059 -0.129 0.000 0.904 431 L HN 0.370 nan 8.230 nan 0.000 0.435 432 F N 0.631 120.534 119.950 -0.077 0.000 2.046 432 F HA -0.233 4.293 4.527 -0.000 0.000 0.297 432 F C 2.383 178.166 175.800 -0.028 0.000 1.123 432 F CA 1.835 59.809 58.000 -0.044 0.000 1.199 432 F CB -1.006 37.989 39.000 -0.009 0.000 0.972 432 F HN 0.143 nan 8.300 nan 0.000 0.474 433 A N 0.090 122.852 122.820 -0.095 0.000 1.892 433 A HA -0.280 4.040 4.320 -0.000 0.000 0.218 433 A C 2.261 179.762 177.584 -0.138 0.000 1.188 433 A CA 2.299 54.239 52.037 -0.162 0.000 0.631 433 A CB -0.864 18.114 19.000 -0.038 0.000 0.822 433 A HN 0.510 nan 8.150 nan 0.000 0.447 434 K N -1.142 119.197 120.400 -0.102 0.000 2.097 434 K HA -0.051 4.268 4.320 -0.000 0.000 0.205 434 K C 1.877 178.394 176.600 -0.139 0.000 1.050 434 K CA 1.188 57.411 56.287 -0.106 0.000 0.938 434 K CB -0.258 32.177 32.500 -0.109 0.000 0.718 434 K HN 0.401 nan 8.250 nan 0.000 0.442 435 L N 1.093 122.198 121.223 -0.197 0.000 2.056 435 L HA -0.091 4.249 4.340 -0.000 0.000 0.207 435 L C 1.673 178.464 176.870 -0.132 0.000 1.078 435 L CA 1.544 56.226 54.840 -0.263 0.000 0.749 435 L CB -0.268 41.567 42.059 -0.373 0.000 0.901 435 L HN 0.112 nan 8.230 nan 0.000 0.433 436 L N -1.022 120.117 121.223 -0.139 0.000 2.131 436 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 436 L C 2.548 179.438 176.870 0.033 0.000 1.092 436 L CA 1.088 55.908 54.840 -0.034 0.000 0.759 436 L CB -0.686 41.242 42.059 -0.218 0.000 0.903 436 L HN 0.385 nan 8.230 nan 0.000 0.435 437 Q N 0.045 119.841 119.800 -0.007 0.000 2.226 437 Q HA -0.210 4.130 4.340 -0.000 0.000 0.204 437 Q C 2.030 178.094 176.000 0.107 0.000 0.975 437 Q CA 1.121 56.944 55.803 0.033 0.000 0.866 437 Q CB -0.011 28.728 28.738 0.002 0.000 0.915 437 Q HN 0.247 nan 8.270 nan 0.000 0.440 438 K N 0.423 120.918 120.400 0.158 0.000 2.283 438 K HA -0.028 4.291 4.320 -0.000 0.000 0.202 438 K C 1.628 178.453 176.600 0.376 0.000 1.048 438 K CA 0.899 57.379 56.287 0.321 0.000 0.948 438 K CB 0.028 32.794 32.500 0.444 0.000 0.742 438 K HN 0.199 nan 8.250 nan 0.000 0.458 439 M N -0.205 119.583 119.600 0.313 0.000 2.446 439 M HA -0.154 4.325 4.480 -0.000 0.000 0.263 439 M C 1.409 177.790 176.300 0.136 0.000 1.066 439 M CA 1.248 56.692 55.300 0.240 0.000 1.087 439 M CB -0.234 32.487 32.600 0.201 0.000 1.406 439 M HN 0.106 nan 8.290 nan 0.000 0.459 440 T N 0.204 114.835 114.554 0.129 0.000 2.737 440 T HA -0.127 4.223 4.350 -0.000 0.000 0.265 440 T C 1.294 176.046 174.700 0.085 0.000 1.038 440 T CA 1.339 63.492 62.100 0.088 0.000 1.144 440 T CB -0.285 68.630 68.868 0.079 0.000 0.866 440 T HN 0.427 nan 8.240 nan 0.000 0.434 441 D N 1.175 121.657 120.400 0.138 0.000 2.178 441 D HA -0.001 4.639 4.640 -0.000 0.000 0.202 441 D C 2.167 178.455 176.300 -0.020 0.000 0.974 441 D CA 0.631 54.712 54.000 0.135 0.000 0.841 441 D CB -0.156 40.844 40.800 0.333 0.000 0.953 441 D HN 0.316 nan 8.370 nan 0.000 0.478 442 L N 0.784 121.960 121.223 -0.079 0.000 2.046 442 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 442 L C 2.700 179.542 176.870 -0.047 0.000 1.077 442 L CA 0.960 55.678 54.840 -0.204 0.000 0.747 442 L CB -0.212 41.767 42.059 -0.133 0.000 0.896 442 L HN -0.076 nan 8.230 nan 0.000 0.432 443 R N -0.063 120.436 120.500 -0.002 0.000 2.105 443 R HA -0.153 4.187 4.340 -0.000 0.000 0.239 443 R C 2.201 178.508 176.300 0.013 0.000 1.135 443 R CA 1.108 57.218 56.100 0.017 0.000 0.967 443 R CB -0.531 29.781 30.300 0.021 0.000 0.861 443 R HN 0.493 nan 8.270 nan 0.000 0.442 444 Q N 0.309 120.108 119.800 -0.002 0.000 2.119 444 Q HA -0.036 4.304 4.340 -0.000 0.000 0.201 444 Q C 2.322 178.301 176.000 -0.035 0.000 0.972 444 Q CA 1.033 56.831 55.803 -0.008 0.000 0.847 444 Q CB -0.274 28.465 28.738 0.002 0.000 0.903 444 Q HN 0.395 nan 8.270 nan 0.000 0.433 445 I N 0.170 120.683 120.570 -0.094 0.000 2.252 445 I HA -0.225 3.944 4.170 -0.000 0.000 0.245 445 I C 2.269 178.320 176.117 -0.110 0.000 1.102 445 I CA 0.644 61.813 61.300 -0.219 0.000 1.385 445 I CB -0.314 37.370 38.000 -0.526 0.000 1.064 445 I HN -0.049 nan 8.210 nan 0.000 0.414 446 V N 0.626 120.595 119.914 0.091 0.000 2.255 446 V HA -0.321 3.798 4.120 -0.000 0.000 0.247 446 V C 2.528 178.712 176.094 0.150 0.000 1.051 446 V CA 2.634 65.075 62.300 0.236 0.000 1.018 446 V CB -1.255 30.640 31.823 0.121 0.000 0.641 446 V HN 0.480 nan 8.190 nan 0.000 0.445 447 T N -0.217 114.378 114.554 0.069 0.000 2.635 447 T HA -0.275 4.075 4.350 -0.000 0.000 0.267 447 T C 1.804 176.520 174.700 0.028 0.000 1.040 447 T CA 2.032 64.158 62.100 0.044 0.000 1.156 447 T CB -0.357 68.523 68.868 0.020 0.000 0.863 447 T HN 0.605 nan 8.240 nan 0.000 0.430 448 E N -0.127 120.078 120.200 0.010 0.000 2.077 448 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 448 E C 2.215 178.802 176.600 -0.021 0.000 0.989 448 E CA 0.883 57.266 56.400 -0.029 0.000 0.800 448 E CB -0.218 29.453 29.700 -0.048 0.000 0.746 448 E HN 0.575 nan 8.360 nan 0.000 0.452 449 H N 0.689 119.742 119.070 -0.028 0.000 2.321 449 H HA -0.118 4.438 4.556 -0.000 0.000 0.300 449 H C 2.223 177.573 175.328 0.036 0.000 1.087 449 H CA 2.011 58.092 56.048 0.054 0.000 1.319 449 H CB 0.140 30.011 29.762 0.183 0.000 1.379 449 H HN 0.175 nan 8.280 nan 0.000 0.501 450 V N -0.662 119.261 119.914 0.015 0.000 2.626 450 V HA -0.169 3.951 4.120 -0.000 0.000 0.252 450 V C 2.204 178.216 176.094 -0.137 0.000 1.067 450 V CA 1.550 63.782 62.300 -0.114 0.000 1.081 450 V CB -0.642 31.203 31.823 0.037 0.000 0.686 450 V HN 0.304 nan 8.190 nan 0.000 0.468 451 Q N 0.180 119.916 119.800 -0.108 0.000 2.084 451 Q HA -0.066 4.274 4.340 -0.000 0.000 0.202 451 Q C 2.342 178.227 176.000 -0.191 0.000 0.978 451 Q CA 2.176 57.905 55.803 -0.124 0.000 0.844 451 Q CB -0.279 28.395 28.738 -0.107 0.000 0.898 451 Q HN 0.634 nan 8.270 nan 0.000 0.426 452 L N -0.085 120.970 121.223 -0.280 0.000 2.093 452 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 452 L C 2.073 178.799 176.870 -0.239 0.000 1.085 452 L CA 0.342 54.933 54.840 -0.415 0.000 0.755 452 L CB -0.249 41.273 42.059 -0.894 0.000 0.904 452 L HN 0.258 nan 8.230 nan 0.000 0.435 453 L N -0.310 120.816 121.223 -0.162 0.000 2.131 453 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 453 L C 2.600 179.406 176.870 -0.106 0.000 1.092 453 L CA 1.653 56.435 54.840 -0.096 0.000 0.759 453 L CB -0.843 41.063 42.059 -0.255 0.000 0.903 453 L HN 0.293 nan 8.230 nan 0.000 0.435 454 Q N -1.439 118.287 119.800 -0.123 0.000 2.050 454 Q HA -0.172 4.167 4.340 -0.000 0.000 0.202 454 Q C 2.258 178.199 176.000 -0.100 0.000 0.980 454 Q CA 1.648 57.397 55.803 -0.090 0.000 0.840 454 Q CB -0.271 28.419 28.738 -0.080 0.000 0.898 454 Q HN 0.349 nan 8.270 nan 0.000 0.424 455 V N 1.312 121.142 119.914 -0.140 0.000 2.255 455 V HA -0.275 3.845 4.120 -0.000 0.000 0.247 455 V C 2.223 178.215 176.094 -0.170 0.000 1.051 455 V CA 1.438 63.641 62.300 -0.161 0.000 1.018 455 V CB -0.549 31.145 31.823 -0.216 0.000 0.641 455 V HN 0.379 nan 8.190 nan 0.000 0.445 456 I N 0.025 120.473 120.570 -0.203 0.000 2.264 456 I HA -0.225 3.945 4.170 -0.000 0.000 0.248 456 I C 2.406 178.459 176.117 -0.107 0.000 1.111 456 I CA 1.720 62.885 61.300 -0.225 0.000 1.382 456 I CB -1.232 36.577 38.000 -0.318 0.000 1.060 456 I HN 0.413 nan 8.210 nan 0.000 0.418 457 K N 0.787 121.149 120.400 -0.064 0.000 2.155 457 K HA -0.119 4.201 4.320 -0.000 0.000 0.203 457 K C 2.015 178.602 176.600 -0.022 0.000 1.052 457 K CA 0.947 57.223 56.287 -0.018 0.000 0.948 457 K CB -0.027 32.473 32.500 0.000 0.000 0.728 457 K HN 0.356 nan 8.250 nan 0.000 0.448 458 K N 0.167 120.542 120.400 -0.042 0.000 2.243 458 K HA -0.037 4.283 4.320 -0.000 0.000 0.201 458 K C 2.106 178.683 176.600 -0.038 0.000 1.051 458 K CA 1.467 57.732 56.287 -0.036 0.000 0.970 458 K CB 0.188 32.662 32.500 -0.042 0.000 0.755 458 K HN 0.229 nan 8.250 nan 0.000 0.465 459 T N -0.894 113.626 114.554 -0.056 0.000 3.031 459 T HA 0.054 4.404 4.350 -0.000 0.000 0.254 459 T C 0.607 175.292 174.700 -0.026 0.000 1.060 459 T CA 0.216 62.284 62.100 -0.053 0.000 1.135 459 T CB 0.198 69.013 68.868 -0.088 0.000 0.896 459 T HN -0.087 nan 8.240 nan 0.000 0.472 460 E N 2.772 122.960 120.200 -0.019 0.000 2.546 460 E HA 0.236 4.585 4.350 -0.000 0.000 0.227 460 E C 0.591 177.204 176.600 0.022 0.000 1.009 460 E CA -0.127 56.284 56.400 0.018 0.000 0.813 460 E CB 0.974 30.707 29.700 0.055 0.000 1.269 460 E HN 0.589 nan 8.360 nan 0.000 0.432 461 T N -1.872 112.692 114.554 0.016 0.000 2.995 461 T HA -0.155 4.194 4.350 -0.000 0.000 0.269 461 T C 1.067 175.783 174.700 0.027 0.000 1.091 461 T CA 0.888 62.999 62.100 0.018 0.000 1.128 461 T CB -0.047 68.828 68.868 0.011 0.000 0.891 461 T HN 0.300 nan 8.240 nan 0.000 0.492 462 D N 0.119 120.537 120.400 0.031 0.000 2.336 462 D HA 0.026 4.666 4.640 -0.000 0.000 0.229 462 D C 0.488 176.817 176.300 0.048 0.000 1.061 462 D CA -0.125 53.895 54.000 0.033 0.000 0.875 462 D CB -0.166 40.651 40.800 0.028 0.000 0.904 462 D HN 0.358 nan 8.370 nan 0.000 0.525 463 M N 1.004 120.641 119.600 0.062 0.000 2.144 463 M HA 0.134 4.614 4.480 -0.000 0.000 0.356 463 M C -0.191 176.169 176.300 0.100 0.000 1.217 463 M CA -0.292 55.063 55.300 0.093 0.000 1.087 463 M CB 1.858 34.530 32.600 0.120 0.000 1.609 463 M HN -0.167 nan 8.290 nan 0.000 0.467 464 S N 3.724 119.489 115.700 0.108 0.000 2.525 464 S HA 0.640 5.109 4.470 -0.000 0.000 0.278 464 S C -0.982 173.705 174.600 0.143 0.000 1.234 464 S CA -0.691 57.569 58.200 0.100 0.000 1.058 464 S CB 0.627 63.870 63.200 0.073 0.000 0.983 464 S HN 0.660 nan 8.310 nan 0.000 0.495 465 L N 5.478 126.782 121.223 0.137 0.000 2.372 465 L HA 0.433 4.773 4.340 -0.000 0.000 0.274 465 L C -0.027 176.944 176.870 0.168 0.000 0.988 465 L CA -0.689 54.260 54.840 0.183 0.000 0.833 465 L CB 1.161 43.340 42.059 0.200 0.000 1.236 465 L HN 0.743 nan 8.230 nan 0.000 0.410 466 H N 5.997 125.126 119.070 0.099 0.000 3.115 466 H HA -0.019 4.537 4.556 -0.000 0.000 0.324 466 H C -1.891 173.473 175.328 0.060 0.000 1.007 466 H CA -0.215 55.876 56.048 0.071 0.000 1.385 466 H CB 1.439 31.236 29.762 0.060 0.000 1.351 466 H HN 0.508 nan 8.280 nan 0.000 0.592 467 P HA -0.197 nan 4.420 nan 0.000 0.216 467 P C 1.794 179.134 177.300 0.066 0.000 1.153 467 P CA 0.663 63.734 63.100 -0.049 0.000 0.858 467 P CB 0.186 31.802 31.700 -0.142 0.000 0.789 468 L N -1.242 120.110 121.223 0.214 0.000 2.013 468 L HA -0.186 4.154 4.340 -0.000 0.000 0.212 468 L C 2.025 178.915 176.870 0.032 0.000 1.073 468 L CA 2.014 56.940 54.840 0.144 0.000 0.753 468 L CB -1.400 40.763 42.059 0.174 0.000 0.890 468 L HN -0.101 nan 8.230 nan 0.000 0.432 469 L N -1.126 120.154 121.223 0.096 0.000 2.156 469 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 469 L C 2.515 179.451 176.870 0.109 0.000 1.095 469 L CA 1.204 56.054 54.840 0.017 0.000 0.770 469 L CB -1.322 40.852 42.059 0.193 0.000 0.914 469 L HN 0.362 nan 8.230 nan 0.000 0.439 470 Q N 0.419 120.314 119.800 0.159 0.000 1.998 470 Q HA -0.266 4.074 4.340 -0.000 0.000 0.209 470 Q C 1.867 177.930 176.000 0.104 0.000 1.002 470 Q CA 2.387 58.282 55.803 0.153 0.000 0.858 470 Q CB -0.135 28.657 28.738 0.090 0.000 0.932 470 Q HN 0.742 nan 8.270 nan 0.000 0.416 471 E N -0.591 119.629 120.200 0.033 0.000 2.489 471 E HA 0.056 4.405 4.350 -0.000 0.000 0.193 471 E C 1.654 178.224 176.600 -0.050 0.000 1.057 471 E CA 0.215 56.618 56.400 0.005 0.000 0.866 471 E CB -0.201 29.499 29.700 0.000 0.000 0.916 471 E HN 0.334 nan 8.360 nan 0.000 0.500 472 I N -0.041 120.454 120.570 -0.125 0.000 2.235 472 I HA -0.185 3.984 4.170 -0.000 0.000 0.241 472 I C 1.445 177.476 176.117 -0.143 0.000 1.085 472 I CA 0.868 62.028 61.300 -0.235 0.000 1.378 472 I CB -0.133 37.584 38.000 -0.471 0.000 1.076 472 I HN 0.083 nan 8.210 nan 0.000 0.415 473 Y N 0.821 121.167 120.300 0.076 0.000 2.314 473 Y HA -0.074 4.476 4.550 -0.000 0.000 0.293 473 Y C 1.330 177.250 175.900 0.033 0.000 1.129 473 Y CA 0.353 58.510 58.100 0.095 0.000 1.201 473 Y CB -0.574 37.962 38.460 0.127 0.000 0.999 473 Y HN -0.060 nan 8.280 nan 0.000 0.541 474 K N 1.854 122.350 120.400 0.160 0.000 2.402 474 K HA 0.309 4.629 4.320 -0.000 0.000 0.285 474 K C 0.024 176.656 176.600 0.054 0.000 1.054 474 K CA 1.160 57.506 56.287 0.098 0.000 1.001 474 K CB -0.872 31.673 32.500 0.075 0.000 0.946 474 K HN 0.427 nan 8.250 nan 0.000 0.473 475 D N 0.517 120.956 120.400 0.064 0.000 2.922 475 D HA -0.079 4.560 4.640 -0.000 0.000 0.252 475 D C 0.248 176.597 176.300 0.082 0.000 1.070 475 D CA 0.491 54.531 54.000 0.067 0.000 0.813 475 D CB -2.363 38.474 40.800 0.062 0.000 1.046 475 D HN 0.761 nan 8.370 nan 0.000 0.429 476 L N 0.000 121.279 121.223 0.093 0.000 2.949 476 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 476 L CA 0.000 54.928 54.840 0.146 0.000 0.813 476 L CB 0.000 42.131 42.059 0.120 0.000 0.961 476 L HN 0.000 nan 8.230 nan 0.000 0.502