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 3ia6_1_B DATA FIRST_RESID 207 DATA SEQUENCE ESADLRALAK HLYDSYIKSF PLTKAKARAI LTGKTTDKSP FVIYDMNSLM DATA SEQUENCE MGEDKIKFKX 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 KKTETXXXXH PLLQEIYK 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 -0.004 0.000 1.382 207 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 207 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 208 S N 0.862 116.558 115.700 -0.006 0.000 2.382 208 S HA -0.174 4.296 4.470 0.000 0.000 0.228 208 S C 1.707 176.306 174.600 -0.002 0.000 1.027 208 S CA 1.564 59.759 58.200 -0.008 0.000 0.991 208 S CB 0.047 63.240 63.200 -0.011 0.000 0.823 208 S HN 0.605 nan 8.310 nan 0.000 0.469 209 A N 1.970 124.789 122.820 -0.000 0.000 1.908 209 A HA -0.193 4.127 4.320 0.000 0.000 0.218 209 A C 1.803 179.392 177.584 0.008 0.000 1.181 209 A CA 1.952 53.991 52.037 0.004 0.000 0.627 209 A CB -0.715 18.287 19.000 0.003 0.000 0.818 209 A HN 0.373 nan 8.150 nan 0.000 0.445 210 D N -0.151 120.253 120.400 0.006 0.000 2.144 210 D HA -0.057 4.583 4.640 0.000 0.000 0.200 210 D C 1.957 178.266 176.300 0.015 0.000 0.978 210 D CA 0.811 54.816 54.000 0.008 0.000 0.833 210 D CB -0.301 40.501 40.800 0.004 0.000 0.961 210 D HN 0.458 nan 8.370 nan 0.000 0.470 211 L N 0.248 121.479 121.223 0.013 0.000 2.027 211 L HA -0.091 4.250 4.340 0.000 0.000 0.206 211 L C 2.502 179.389 176.870 0.028 0.000 1.074 211 L CA 1.095 55.946 54.840 0.018 0.000 0.745 211 L CB -0.250 41.811 42.059 0.003 0.000 0.898 211 L HN -0.061 nan 8.230 nan 0.000 0.433 212 R N -0.162 120.350 120.500 0.020 0.000 2.115 212 R HA -0.093 4.247 4.340 0.000 0.000 0.230 212 R C 2.397 178.725 176.300 0.045 0.000 1.111 212 R CA 1.090 57.205 56.100 0.025 0.000 0.976 212 R CB -0.369 29.937 30.300 0.011 0.000 0.870 212 R HN 0.355 nan 8.270 nan 0.000 0.445 213 A N 1.280 124.127 122.820 0.044 0.000 1.873 213 A HA -0.147 4.173 4.320 0.000 0.000 0.215 213 A C 2.047 179.687 177.584 0.094 0.000 1.186 213 A CA 0.958 53.030 52.037 0.059 0.000 0.616 213 A CB -0.444 18.576 19.000 0.033 0.000 0.823 213 A HN 0.227 nan 8.150 nan 0.000 0.442 214 L N -0.094 121.177 121.223 0.079 0.000 2.046 214 L HA -0.079 4.262 4.340 0.000 0.000 0.208 214 L C 2.611 179.582 176.870 0.169 0.000 1.077 214 L CA 2.201 57.109 54.840 0.113 0.000 0.747 214 L CB -0.888 41.218 42.059 0.078 0.000 0.896 214 L HN 0.351 nan 8.230 nan 0.000 0.432 215 A N -0.389 122.508 122.820 0.128 0.000 1.877 215 A HA -0.269 4.051 4.320 0.000 0.000 0.216 215 A C 2.457 180.140 177.584 0.165 0.000 1.186 215 A CA 1.983 54.098 52.037 0.130 0.000 0.620 215 A CB -0.634 18.411 19.000 0.076 0.000 0.822 215 A HN 0.522 nan 8.150 nan 0.000 0.443 216 K N -1.125 119.366 120.400 0.152 0.000 2.097 216 K HA -0.217 4.103 4.320 0.000 0.000 0.205 216 K C 2.080 178.825 176.600 0.241 0.000 1.050 216 K CA 1.495 57.893 56.287 0.184 0.000 0.938 216 K CB -0.406 32.172 32.500 0.130 0.000 0.718 216 K HN 0.710 nan 8.250 nan 0.000 0.442 217 H N 0.894 120.044 119.070 0.134 0.000 2.321 217 H HA -0.122 4.435 4.556 0.001 0.000 0.300 217 H C 1.961 177.385 175.328 0.161 0.000 1.087 217 H CA 1.990 58.110 56.048 0.121 0.000 1.319 217 H CB -0.019 29.790 29.762 0.079 0.000 1.379 217 H HN 0.222 nan 8.280 nan 0.000 0.501 218 L N -0.190 121.130 121.223 0.161 0.000 2.046 218 L HA -0.218 4.122 4.340 0.000 0.000 0.208 218 L C 2.692 179.734 176.870 0.287 0.000 1.077 218 L CA 1.393 56.358 54.840 0.209 0.000 0.747 218 L CB -0.726 41.511 42.059 0.297 0.000 0.896 218 L HN 0.279 nan 8.230 nan 0.000 0.432 219 Y N 1.370 121.741 120.300 0.120 0.000 2.097 219 Y HA -0.314 4.236 4.550 0.000 0.000 0.282 219 Y C 2.351 178.339 175.900 0.146 0.000 1.152 219 Y CA 1.857 60.012 58.100 0.093 0.000 1.136 219 Y CB -0.330 38.154 38.460 0.040 0.000 0.975 219 Y HN 0.226 nan 8.280 nan 0.000 0.498 220 D N -0.491 119.933 120.400 0.041 0.000 2.123 220 D HA -0.180 4.461 4.640 0.000 0.000 0.196 220 D C 2.309 178.559 176.300 -0.082 0.000 0.992 220 D CA 1.881 55.842 54.000 -0.064 0.000 0.833 220 D CB -0.383 40.431 40.800 0.022 0.000 0.954 220 D HN 0.399 nan 8.370 nan 0.000 0.455 221 S N -0.168 115.501 115.700 -0.052 0.000 2.383 221 S HA -0.160 4.310 4.470 0.000 0.000 0.227 221 S C 1.861 176.553 174.600 0.153 0.000 1.026 221 S CA 0.453 58.659 58.200 0.010 0.000 0.981 221 S CB -0.462 62.706 63.200 -0.054 0.000 0.818 221 S HN 0.355 nan 8.310 nan 0.000 0.472 222 Y N 2.550 122.906 120.300 0.094 0.000 2.181 222 Y HA -0.150 4.401 4.550 0.000 0.000 0.288 222 Y C 1.966 177.831 175.900 -0.058 0.000 1.146 222 Y CA 1.218 59.297 58.100 -0.034 0.000 1.164 222 Y CB -0.359 38.066 38.460 -0.058 0.000 0.982 222 Y HN 0.093 nan 8.280 nan 0.000 0.515 223 I N 1.052 121.623 120.570 0.001 0.000 2.208 223 I HA -0.312 3.858 4.170 0.000 0.000 0.245 223 I C 2.402 178.444 176.117 -0.124 0.000 1.097 223 I CA 1.794 63.026 61.300 -0.114 0.000 1.363 223 I CB -1.193 36.658 38.000 -0.248 0.000 1.051 223 I HN 0.322 nan 8.210 nan 0.000 0.413 224 K N 0.422 120.746 120.400 -0.125 0.000 2.217 224 K HA -0.069 4.252 4.320 0.000 0.000 0.202 224 K C 2.001 178.481 176.600 -0.200 0.000 1.051 224 K CA 1.228 57.440 56.287 -0.126 0.000 0.952 224 K CB 0.267 32.710 32.500 -0.095 0.000 0.736 224 K HN 0.180 nan 8.250 nan 0.000 0.453 225 S N -0.241 115.254 115.700 -0.341 0.000 2.483 225 S HA 0.144 4.614 4.470 0.000 0.000 0.221 225 S C -0.170 173.961 174.600 -0.781 0.000 1.030 225 S CA 0.026 57.861 58.200 -0.608 0.000 0.925 225 S CB 0.188 62.883 63.200 -0.842 0.000 0.795 225 S HN 0.101 nan 8.310 nan 0.000 0.511 226 F N 1.773 121.537 119.950 -0.309 0.000 2.375 226 F HA 0.436 4.964 4.527 0.000 0.000 0.361 226 F C -1.940 173.725 175.800 -0.225 0.000 1.117 226 F CA -2.558 55.245 58.000 -0.327 0.000 1.037 226 F CB 0.856 39.515 39.000 -0.568 0.000 1.192 226 F HN -0.102 nan 8.300 nan 0.000 0.452 227 P HA -0.187 nan 4.420 nan 0.000 0.213 227 P C 0.231 177.545 177.300 0.023 0.000 1.170 227 P CA 1.005 64.108 63.100 0.005 0.000 0.902 227 P CB 0.295 32.004 31.700 0.015 0.000 0.789 228 L N 0.962 122.206 121.223 0.035 0.000 2.302 228 L HA 0.262 4.603 4.340 0.000 0.000 0.285 228 L C 0.318 177.205 176.870 0.028 0.000 1.090 228 L CA -0.432 54.432 54.840 0.040 0.000 0.866 228 L CB -0.596 41.493 42.059 0.050 0.000 1.244 228 L HN -0.010 nan 8.230 nan 0.000 0.435 229 T N 0.335 114.919 114.554 0.051 0.000 2.816 229 T HA 0.194 4.544 4.350 0.000 0.000 0.282 229 T C 1.099 175.869 174.700 0.118 0.000 0.993 229 T CA -0.290 61.868 62.100 0.096 0.000 0.994 229 T CB 0.913 69.880 68.868 0.164 0.000 1.025 229 T HN 0.637 nan 8.240 nan 0.000 0.529 230 K N 0.308 120.808 120.400 0.166 0.000 2.057 230 K HA -0.068 4.252 4.320 0.000 0.000 0.207 230 K C 2.509 179.180 176.600 0.118 0.000 1.049 230 K CA 1.174 57.544 56.287 0.138 0.000 0.931 230 K CB -0.874 31.716 32.500 0.150 0.000 0.714 230 K HN 0.730 nan 8.250 nan 0.000 0.440 231 A N 1.707 124.606 122.820 0.132 0.000 1.873 231 A HA -0.242 4.078 4.320 0.000 0.000 0.218 231 A C 1.947 179.584 177.584 0.089 0.000 1.193 231 A CA 2.046 54.147 52.037 0.107 0.000 0.629 231 A CB -0.473 18.602 19.000 0.125 0.000 0.826 231 A HN 0.338 nan 8.150 nan 0.000 0.447 232 K N -0.656 119.800 120.400 0.093 0.000 2.097 232 K HA 0.007 4.327 4.320 0.000 0.000 0.205 232 K C 2.240 178.885 176.600 0.074 0.000 1.050 232 K CA 1.022 57.355 56.287 0.076 0.000 0.938 232 K CB -0.259 32.285 32.500 0.073 0.000 0.718 232 K HN 0.465 nan 8.250 nan 0.000 0.442 233 A N 1.240 124.110 122.820 0.083 0.000 1.930 233 A HA -0.069 4.251 4.320 0.000 0.000 0.215 233 A C 1.972 179.606 177.584 0.083 0.000 1.176 233 A CA 0.866 52.956 52.037 0.089 0.000 0.632 233 A CB -0.119 18.940 19.000 0.098 0.000 0.819 233 A HN 0.054 nan 8.150 nan 0.000 0.445 234 R N -0.020 120.526 120.500 0.076 0.000 2.092 234 R HA -0.022 4.318 4.340 0.000 0.000 0.231 234 R C 2.393 178.719 176.300 0.044 0.000 1.119 234 R CA 1.377 57.514 56.100 0.061 0.000 0.970 234 R CB -1.269 29.065 30.300 0.057 0.000 0.864 234 R HN 0.513 nan 8.270 nan 0.000 0.440 235 A N 1.179 124.025 122.820 0.044 0.000 1.883 235 A HA -0.141 4.179 4.320 0.000 0.000 0.217 235 A C 2.330 179.929 177.584 0.025 0.000 1.186 235 A CA 1.420 53.477 52.037 0.033 0.000 0.624 235 A CB -0.591 18.432 19.000 0.037 0.000 0.822 235 A HN 0.222 nan 8.150 nan 0.000 0.444 236 I N -0.592 119.999 120.570 0.036 0.000 2.286 236 I HA -0.261 3.909 4.170 0.000 0.000 0.248 236 I C 2.387 178.504 176.117 -0.000 0.000 1.115 236 I CA 1.110 62.428 61.300 0.029 0.000 1.392 236 I CB -0.278 37.757 38.000 0.058 0.000 1.065 236 I HN 0.292 nan 8.210 nan 0.000 0.418 237 L N -0.561 120.668 121.223 0.010 0.000 2.068 237 L HA -0.013 4.327 4.340 0.000 0.000 0.204 237 L C 0.145 176.982 176.870 -0.055 0.000 1.076 237 L CA 1.091 55.914 54.840 -0.029 0.000 0.753 237 L CB -0.087 41.995 42.059 0.039 0.000 0.910 237 L HN 0.191 nan 8.230 nan 0.000 0.439 238 T N -0.278 114.264 114.554 -0.020 0.000 3.634 238 T HA 0.531 4.881 4.350 0.000 0.000 0.319 238 T C -0.374 174.323 174.700 -0.006 0.000 0.773 238 T CA -0.420 61.666 62.100 -0.022 0.000 1.085 238 T CB 1.143 69.999 68.868 -0.020 0.000 1.025 238 T HN 0.288 nan 8.240 nan 0.000 0.483 239 G N 0.673 109.470 108.800 -0.006 0.000 2.646 239 G HA2 0.485 4.445 3.960 0.000 0.000 0.291 239 G HA3 0.485 4.445 3.960 0.000 0.000 0.291 239 G C -0.190 174.710 174.900 -0.000 0.000 1.445 239 G CA -0.923 44.178 45.100 0.002 0.000 0.814 239 G HN 0.316 nan 8.290 nan 0.000 0.495 240 K N -0.024 120.377 120.400 0.002 0.000 2.675 240 K HA -0.012 4.308 4.320 0.000 0.000 0.194 240 K C 0.388 176.991 176.600 0.005 0.000 1.029 240 K CA 0.536 56.824 56.287 0.002 0.000 0.980 240 K CB -0.267 32.234 32.500 0.002 0.000 0.803 240 K HN 0.332 nan 8.250 nan 0.000 0.493 241 T N 1.289 115.847 114.554 0.007 0.000 2.729 241 T HA 0.109 4.460 4.350 0.000 0.000 0.296 241 T C 0.466 175.169 174.700 0.004 0.000 0.928 241 T CA -0.024 62.082 62.100 0.010 0.000 1.045 241 T CB 1.130 70.008 68.868 0.017 0.000 0.902 241 T HN 0.035 nan 8.240 nan 0.000 0.500 242 T N 1.774 116.330 114.554 0.004 0.000 3.487 242 T HA 0.152 4.502 4.350 0.000 0.000 0.287 242 T C 0.622 175.325 174.700 0.006 0.000 1.004 242 T CA -0.543 61.557 62.100 0.001 0.000 0.977 242 T CB 0.330 69.195 68.868 -0.004 0.000 1.180 242 T HN 0.411 nan 8.240 nan 0.000 0.490 243 D N 2.095 122.502 120.400 0.011 0.000 2.146 243 D HA 0.114 4.754 4.640 0.000 0.000 0.209 243 D C 0.830 177.142 176.300 0.019 0.000 0.973 243 D CA 0.950 54.959 54.000 0.015 0.000 0.860 243 D CB 0.514 41.325 40.800 0.018 0.000 1.015 243 D HN 0.380 nan 8.370 nan 0.000 0.465 244 K N -0.429 119.985 120.400 0.024 0.000 2.352 244 K HA 0.557 4.878 4.320 0.000 0.000 0.240 244 K C -0.887 175.733 176.600 0.032 0.000 1.017 244 K CA -0.616 55.690 56.287 0.032 0.000 0.851 244 K CB 2.683 35.207 32.500 0.040 0.000 1.261 244 K HN -0.194 nan 8.250 nan 0.000 0.451 245 S N 1.914 117.640 115.700 0.043 0.000 2.677 245 S HA 0.395 4.865 4.470 0.000 0.000 0.283 245 S C -2.647 171.999 174.600 0.077 0.000 1.159 245 S CA -1.330 56.893 58.200 0.039 0.000 1.001 245 S CB 0.873 64.084 63.200 0.018 0.000 1.032 245 S HN 0.387 nan 8.310 nan 0.000 0.487 246 P HA 0.161 nan 4.420 nan 0.000 0.268 246 P C -0.645 176.770 177.300 0.191 0.000 1.205 246 P CA -0.257 62.939 63.100 0.160 0.000 0.771 246 P CB 0.170 31.974 31.700 0.175 0.000 0.858 247 F N 3.103 123.122 119.950 0.114 0.000 2.504 247 F HA 0.152 4.679 4.527 0.000 0.000 0.369 247 F C -0.014 175.892 175.800 0.176 0.000 1.082 247 F CA -0.192 57.878 58.000 0.116 0.000 1.216 247 F CB 0.613 39.664 39.000 0.086 0.000 1.108 247 F HN 0.023 nan 8.300 nan 0.000 0.554 248 V N 8.175 127.928 119.914 -0.267 0.000 2.432 248 V HA 0.234 4.354 4.120 0.000 0.000 0.275 248 V C 0.180 176.296 176.094 0.037 0.000 1.043 248 V CA -0.542 61.793 62.300 0.058 0.000 0.925 248 V CB 1.089 32.980 31.823 0.112 0.000 0.985 248 V HN 0.532 nan 8.190 nan 0.000 0.466 249 I N 6.214 126.883 120.570 0.166 0.000 2.354 249 I HA 0.313 4.484 4.170 0.000 0.000 0.286 249 I C 0.240 176.275 176.117 -0.137 0.000 1.007 249 I CA -0.257 61.003 61.300 -0.067 0.000 1.167 249 I CB 0.777 38.773 38.000 -0.007 0.000 1.320 249 I HN 0.821 nan 8.210 nan 0.000 0.458 250 Y N 2.902 123.072 120.300 -0.218 0.000 2.423 250 Y HA 0.426 4.976 4.550 0.000 0.000 0.257 250 Y C -0.034 175.739 175.900 -0.212 0.000 1.087 250 Y CA -0.720 57.303 58.100 -0.128 0.000 1.258 250 Y CB 0.226 38.664 38.460 -0.036 0.000 1.237 250 Y HN 0.490 nan 8.280 nan 0.000 0.517 251 D N -1.320 118.597 120.400 -0.806 0.000 2.768 251 D HA 0.143 4.783 4.640 0.000 0.000 0.327 251 D C 0.827 176.727 176.300 -0.668 0.000 1.302 251 D CA -0.653 53.032 54.000 -0.526 0.000 0.897 251 D CB 0.271 41.006 40.800 -0.109 0.000 1.420 251 D HN -0.099 nan 8.370 nan 0.000 0.494 252 M N 0.369 119.853 119.600 -0.193 0.000 2.117 252 M HA -0.061 4.419 4.480 0.000 0.000 0.262 252 M C 1.401 177.628 176.300 -0.122 0.000 1.065 252 M CA 1.609 56.872 55.300 -0.062 0.000 1.114 252 M CB -1.621 31.026 32.600 0.078 0.000 1.361 252 M HN 0.493 nan 8.290 nan 0.000 0.408 253 N N 0.690 119.312 118.700 -0.130 0.000 2.120 253 N HA -0.130 4.611 4.740 0.000 0.000 0.188 253 N C 1.829 177.262 175.510 -0.129 0.000 1.024 253 N CA 1.714 54.707 53.050 -0.095 0.000 0.852 253 N CB -0.145 38.312 38.487 -0.050 0.000 1.003 253 N HN 0.440 nan 8.380 nan 0.000 0.424 254 S N 0.900 116.419 115.700 -0.302 0.000 2.402 254 S HA -0.069 4.401 4.470 0.000 0.000 0.229 254 S C 1.922 176.496 174.600 -0.044 0.000 1.021 254 S CA 0.394 58.452 58.200 -0.236 0.000 0.974 254 S CB -0.430 62.290 63.200 -0.801 0.000 0.800 254 S HN 0.241 nan 8.310 nan 0.000 0.484 255 L N 1.500 122.608 121.223 -0.193 0.000 1.994 255 L HA 0.012 4.352 4.340 0.000 0.000 0.208 255 L C 2.569 179.433 176.870 -0.010 0.000 1.071 255 L CA 1.916 56.719 54.840 -0.061 0.000 0.745 255 L CB -0.700 41.323 42.059 -0.061 0.000 0.892 255 L HN 0.216 nan 8.230 nan 0.000 0.431 256 M N -1.312 118.270 119.600 -0.030 0.000 2.089 256 M HA -0.298 4.182 4.480 0.000 0.000 0.257 256 M C 2.435 178.679 176.300 -0.092 0.000 1.071 256 M CA 2.328 57.604 55.300 -0.041 0.000 1.096 256 M CB -0.821 31.762 32.600 -0.028 0.000 1.330 256 M HN 0.475 nan 8.290 nan 0.000 0.403 257 M N 0.320 119.880 119.600 -0.067 0.000 2.159 257 M HA -0.078 4.402 4.480 0.000 0.000 0.263 257 M C 1.938 178.003 176.300 -0.391 0.000 1.063 257 M CA 1.924 57.170 55.300 -0.090 0.000 1.110 257 M CB -0.799 31.891 32.600 0.150 0.000 1.374 257 M HN 0.258 nan 8.290 nan 0.000 0.411 258 G N -1.381 107.147 108.800 -0.453 0.000 2.511 258 G HA2 -0.165 3.795 3.960 0.000 0.000 0.217 258 G HA3 -0.165 3.795 3.960 0.000 0.000 0.217 258 G C 1.437 176.011 174.900 -0.543 0.000 1.133 258 G CA 0.609 45.252 45.100 -0.763 0.000 0.792 258 G HN 0.592 nan 8.290 nan 0.000 0.539 259 E N 0.200 120.140 120.200 -0.434 0.000 2.208 259 E HA -0.090 4.260 4.350 0.000 0.000 0.193 259 E C 1.501 177.772 176.600 -0.549 0.000 0.988 259 E CA 0.762 56.762 56.400 -0.666 0.000 0.828 259 E CB 0.100 29.614 29.700 -0.309 0.000 0.763 259 E HN 0.295 nan 8.360 nan 0.000 0.478 260 D N 0.015 120.190 120.400 -0.376 0.000 2.149 260 D HA -0.076 4.564 4.640 0.000 0.000 0.206 260 D C 1.835 177.970 176.300 -0.274 0.000 0.967 260 D CA 0.582 54.417 54.000 -0.275 0.000 0.848 260 D CB 0.209 40.896 40.800 -0.188 0.000 0.998 260 D HN 0.028 nan 8.370 nan 0.000 0.474 261 K N 0.798 121.004 120.400 -0.324 0.000 1.965 261 K HA 0.035 4.355 4.320 0.000 0.000 0.214 261 K C 1.181 177.628 176.600 -0.255 0.000 1.042 261 K CA 0.352 56.478 56.287 -0.268 0.000 0.950 261 K CB -0.456 31.858 32.500 -0.310 0.000 0.733 261 K HN 0.135 nan 8.250 nan 0.000 0.441 262 I N 2.339 122.718 120.570 -0.318 0.000 2.496 262 I HA 0.002 4.172 4.170 0.000 0.000 0.285 262 I C 0.097 175.971 176.117 -0.405 0.000 1.080 262 I CA -0.028 61.124 61.300 -0.247 0.000 1.404 262 I CB 0.661 38.578 38.000 -0.139 0.000 1.403 262 I HN -0.042 nan 8.210 nan 0.000 0.539 263 K N 5.775 126.006 120.400 -0.281 0.000 2.185 263 K HA 0.443 4.763 4.320 0.000 0.000 0.269 263 K C -1.116 175.380 176.600 -0.174 0.000 0.987 263 K CA -0.456 55.633 56.287 -0.329 0.000 0.865 263 K CB 0.889 33.278 32.500 -0.186 0.000 1.090 263 K HN 0.203 nan 8.250 nan 0.000 0.450 264 F N 4.088 123.969 119.950 -0.115 0.000 2.413 264 F HA 0.178 4.705 4.527 0.000 0.000 0.359 264 F C 0.924 176.595 175.800 -0.215 0.000 1.122 264 F CA -1.125 56.775 58.000 -0.167 0.000 1.160 264 F CB -0.002 38.908 39.000 -0.151 0.000 1.146 264 F HN 0.377 nan 8.300 nan 0.000 0.514 276 E N 1.729 121.907 120.200 -0.036 0.000 2.383 276 E HA 0.055 4.405 4.350 0.000 0.000 0.264 276 E C 0.799 177.361 176.600 -0.063 0.000 1.050 276 E CA 0.013 56.383 56.400 -0.051 0.000 0.896 276 E CB 1.397 31.050 29.700 -0.079 0.000 0.982 276 E HN 0.364 nan 8.360 nan 0.000 0.424 277 V N 4.145 124.041 119.914 -0.031 0.000 2.287 277 V HA -0.320 3.800 4.120 0.000 0.000 0.248 277 V C 2.112 178.167 176.094 -0.065 0.000 1.053 277 V CA 2.504 64.807 62.300 0.004 0.000 1.027 277 V CB -0.681 31.189 31.823 0.078 0.000 0.646 277 V HN 0.847 nan 8.190 nan 0.000 0.447 278 A N -0.702 122.017 122.820 -0.167 0.000 1.972 278 A HA -0.176 4.145 4.320 0.000 0.000 0.219 278 A C 2.140 179.352 177.584 -0.621 0.000 1.169 278 A CA 1.906 53.741 52.037 -0.336 0.000 0.635 278 A CB -0.508 18.270 19.000 -0.369 0.000 0.810 278 A HN 0.548 nan 8.150 nan 0.000 0.446 279 I N -1.509 118.715 120.570 -0.576 0.000 2.233 279 I HA -0.188 3.982 4.170 0.000 0.000 0.243 279 I C 2.713 178.761 176.117 -0.115 0.000 1.093 279 I CA 1.141 62.174 61.300 -0.445 0.000 1.380 279 I CB -0.258 37.573 38.000 -0.283 0.000 1.067 279 I HN 0.224 nan 8.210 nan 0.000 0.413 280 R N 0.678 121.136 120.500 -0.071 0.000 2.103 280 R HA -0.174 4.166 4.340 0.000 0.000 0.242 280 R C 2.256 178.545 176.300 -0.018 0.000 1.142 280 R CA 1.649 57.744 56.100 -0.008 0.000 0.960 280 R CB -0.334 29.980 30.300 0.024 0.000 0.858 280 R HN 0.332 nan 8.270 nan 0.000 0.439 281 I N -0.525 120.043 120.570 -0.003 0.000 2.179 281 I HA -0.296 3.874 4.170 0.000 0.000 0.242 281 I C 2.058 178.228 176.117 0.088 0.000 1.088 281 I CA 1.169 62.489 61.300 0.034 0.000 1.357 281 I CB -0.345 37.713 38.000 0.096 0.000 1.051 281 I HN 0.123 nan 8.210 nan 0.000 0.409 282 F N 1.859 121.779 119.950 -0.050 0.000 2.087 282 F HA -0.344 4.184 4.527 0.000 0.000 0.299 282 F C 2.629 178.355 175.800 -0.124 0.000 1.100 282 F CA 2.018 59.953 58.000 -0.109 0.000 1.226 282 F CB -0.405 38.504 39.000 -0.151 0.000 0.983 282 F HN 0.075 nan 8.300 nan 0.000 0.479 283 Q N -0.385 119.383 119.800 -0.054 0.000 2.119 283 Q HA -0.094 4.246 4.340 0.000 0.000 0.201 283 Q C 2.533 178.414 176.000 -0.199 0.000 0.972 283 Q CA 1.222 56.923 55.803 -0.170 0.000 0.847 283 Q CB -0.754 27.987 28.738 0.005 0.000 0.903 283 Q HN 0.606 nan 8.270 nan 0.000 0.433 284 G N 0.126 108.840 108.800 -0.143 0.000 2.422 284 G HA2 -0.247 3.713 3.960 0.000 0.000 0.218 284 G HA3 -0.247 3.713 3.960 0.000 0.000 0.218 284 G C 1.413 176.254 174.900 -0.098 0.000 1.146 284 G CA 0.861 45.868 45.100 -0.155 0.000 0.769 284 G HN 0.369 nan 8.290 nan 0.000 0.547 285 C N 0.036 119.262 119.300 -0.124 0.000 2.440 285 C HA -0.015 4.445 4.460 0.000 0.000 0.278 285 C C 2.926 177.814 174.990 -0.171 0.000 1.295 285 C CA 0.874 59.840 59.018 -0.086 0.000 1.738 285 C CB -0.839 26.905 27.740 0.008 0.000 1.987 285 C HN 0.523 nan 8.230 nan 0.000 0.492 286 Q N -0.581 118.999 119.800 -0.366 0.000 2.084 286 Q HA -0.197 4.143 4.340 0.000 0.000 0.202 286 Q C 2.011 177.838 176.000 -0.287 0.000 0.978 286 Q CA 1.650 57.165 55.803 -0.480 0.000 0.844 286 Q CB -0.331 27.856 28.738 -0.918 0.000 0.898 286 Q HN 0.752 nan 8.270 nan 0.000 0.426 287 F N 1.602 121.375 119.950 -0.294 0.000 2.102 287 F HA -0.219 4.308 4.527 0.000 0.000 0.298 287 F C 2.090 177.877 175.800 -0.021 0.000 1.105 287 F CA 1.355 59.338 58.000 -0.029 0.000 1.239 287 F CB 0.099 39.102 39.000 0.004 0.000 0.991 287 F HN -0.059 nan 8.300 nan 0.000 0.474 288 R N -0.140 120.481 120.500 0.201 0.000 2.092 288 R HA -0.113 4.227 4.340 0.000 0.000 0.231 288 R C 2.519 178.804 176.300 -0.026 0.000 1.119 288 R CA 1.168 57.332 56.100 0.107 0.000 0.970 288 R CB -1.785 28.566 30.300 0.085 0.000 0.864 288 R HN 0.329 nan 8.270 nan 0.000 0.440 289 S N 0.688 116.348 115.700 -0.066 0.000 2.359 289 S HA -0.106 4.364 4.470 0.000 0.000 0.224 289 S C 2.084 176.602 174.600 -0.137 0.000 1.035 289 S CA 1.445 59.574 58.200 -0.119 0.000 1.018 289 S CB -0.168 62.963 63.200 -0.116 0.000 0.876 289 S HN 0.099 nan 8.310 nan 0.000 0.448 290 V N 1.839 121.682 119.914 -0.118 0.000 2.392 290 V HA -0.161 3.959 4.120 0.000 0.000 0.249 290 V C 2.424 178.413 176.094 -0.174 0.000 1.059 290 V CA 2.111 64.333 62.300 -0.130 0.000 1.051 290 V CB -0.738 31.032 31.823 -0.088 0.000 0.658 290 V HN 0.548 nan 8.190 nan 0.000 0.455 291 E N 0.173 120.253 120.200 -0.199 0.000 2.072 291 E HA -0.171 4.179 4.350 0.000 0.000 0.191 291 E C 2.342 178.889 176.600 -0.088 0.000 0.985 291 E CA 1.234 57.547 56.400 -0.145 0.000 0.801 291 E CB -0.312 29.335 29.700 -0.089 0.000 0.750 291 E HN 0.611 nan 8.360 nan 0.000 0.452 292 A N 1.074 123.846 122.820 -0.079 0.000 1.933 292 A HA -0.136 4.184 4.320 0.000 0.000 0.218 292 A C 2.510 180.051 177.584 -0.071 0.000 1.175 292 A CA 1.032 53.036 52.037 -0.056 0.000 0.628 292 A CB -0.648 18.298 19.000 -0.091 0.000 0.814 292 A HN 0.104 nan 8.150 nan 0.000 0.444 293 V N 0.170 120.010 119.914 -0.123 0.000 2.282 293 V HA -0.303 3.817 4.120 0.000 0.000 0.249 293 V C 2.733 178.775 176.094 -0.087 0.000 1.057 293 V CA 2.177 64.403 62.300 -0.124 0.000 1.032 293 V CB -0.755 30.985 31.823 -0.139 0.000 0.645 293 V HN 0.556 nan 8.190 nan 0.000 0.447 294 Q N -0.284 119.462 119.800 -0.090 0.000 2.167 294 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 294 Q C 2.194 178.134 176.000 -0.100 0.000 0.970 294 Q CA 1.410 57.160 55.803 -0.087 0.000 0.855 294 Q CB -0.290 28.392 28.738 -0.092 0.000 0.911 294 Q HN 0.738 nan 8.270 nan 0.000 0.438 295 E N 0.287 120.427 120.200 -0.099 0.000 2.047 295 E HA -0.104 4.246 4.350 0.000 0.000 0.191 295 E C 2.109 178.584 176.600 -0.209 0.000 0.987 295 E CA 0.721 57.009 56.400 -0.187 0.000 0.799 295 E CB -0.104 29.527 29.700 -0.115 0.000 0.752 295 E HN 0.286 nan 8.360 nan 0.000 0.449 296 I N 1.001 121.584 120.570 0.021 0.000 2.226 296 I HA -0.256 3.914 4.170 0.000 0.000 0.245 296 I C 2.435 178.555 176.117 0.004 0.000 1.100 296 I CA 1.114 62.488 61.300 0.123 0.000 1.374 296 I CB -0.358 37.701 38.000 0.098 0.000 1.057 296 I HN 0.085 nan 8.210 nan 0.000 0.413 297 T N -0.080 114.442 114.554 -0.054 0.000 2.720 297 T HA -0.252 4.098 4.350 0.000 0.000 0.268 297 T C 1.857 176.495 174.700 -0.103 0.000 1.037 297 T CA 1.641 63.696 62.100 -0.075 0.000 1.144 297 T CB -0.244 68.595 68.868 -0.049 0.000 0.864 297 T HN 0.436 nan 8.240 nan 0.000 0.444 298 E N -0.328 119.805 120.200 -0.111 0.000 2.072 298 E HA -0.167 4.183 4.350 0.000 0.000 0.191 298 E C 2.058 178.576 176.600 -0.137 0.000 0.985 298 E CA 0.953 57.279 56.400 -0.124 0.000 0.801 298 E CB -0.220 29.390 29.700 -0.150 0.000 0.750 298 E HN 0.589 nan 8.360 nan 0.000 0.452 299 Y N 1.077 121.201 120.300 -0.294 0.000 2.128 299 Y HA -0.249 4.302 4.550 0.000 0.000 0.284 299 Y C 2.108 177.881 175.900 -0.212 0.000 1.154 299 Y CA 1.800 59.749 58.100 -0.252 0.000 1.149 299 Y CB -0.737 37.596 38.460 -0.212 0.000 0.976 299 Y HN 0.124 nan 8.280 nan 0.000 0.505 300 A N 0.502 123.087 122.820 -0.391 0.000 1.917 300 A HA -0.257 4.063 4.320 0.000 0.000 0.219 300 A C 2.243 179.352 177.584 -0.790 0.000 1.182 300 A CA 2.159 53.714 52.037 -0.803 0.000 0.633 300 A CB -0.662 17.715 19.000 -1.038 0.000 0.819 300 A HN 0.553 nan 8.150 nan 0.000 0.448 301 K N 0.264 120.438 120.400 -0.377 0.000 2.211 301 K HA -0.130 4.190 4.320 0.000 0.000 0.204 301 K C 2.176 178.748 176.600 -0.047 0.000 1.047 301 K CA 1.532 57.791 56.287 -0.046 0.000 0.935 301 K CB -0.218 32.287 32.500 0.009 0.000 0.728 301 K HN 0.690 nan 8.250 nan 0.000 0.452 302 S N 0.661 116.258 115.700 -0.172 0.000 2.522 302 S HA 0.016 4.486 4.470 0.000 0.000 0.227 302 S C 0.839 175.429 174.600 -0.017 0.000 0.986 302 S CA -0.089 58.058 58.200 -0.089 0.000 0.929 302 S CB -0.383 62.708 63.200 -0.180 0.000 0.769 302 S HN 0.107 nan 8.310 nan 0.000 0.529 303 I N 3.394 123.866 120.570 -0.162 0.000 2.505 303 I HA 0.227 4.397 4.170 0.000 0.000 0.287 303 I C -2.389 173.775 176.117 0.077 0.000 1.104 303 I CA -2.266 59.000 61.300 -0.057 0.000 1.387 303 I CB 0.270 38.184 38.000 -0.143 0.000 1.404 303 I HN -0.005 nan 8.210 nan 0.000 0.528 304 P HA -0.052 nan 4.420 nan 0.000 0.260 304 P C 0.937 178.274 177.300 0.063 0.000 1.172 304 P CA 0.965 64.084 63.100 0.030 0.000 0.760 304 P CB 0.517 32.201 31.700 -0.026 0.000 0.773 305 G N 2.725 111.559 108.800 0.057 0.000 2.268 305 G HA2 -0.391 3.569 3.960 0.000 0.000 0.240 305 G HA3 -0.391 3.569 3.960 0.000 0.000 0.240 305 G C 0.903 175.843 174.900 0.068 0.000 1.010 305 G CA 0.258 45.387 45.100 0.049 0.000 0.618 305 G HN 0.504 nan 8.290 nan 0.000 0.516 306 F N 2.353 122.292 119.950 -0.018 0.000 2.095 306 F HA -0.056 4.471 4.527 -0.000 0.000 0.298 306 F C 2.756 178.545 175.800 -0.018 0.000 1.104 306 F CA 3.274 61.263 58.000 -0.020 0.000 1.232 306 F CB -0.260 38.720 39.000 -0.034 0.000 0.987 306 F HN 0.480 nan 8.300 nan 0.000 0.475 307 V N -1.483 118.475 119.914 0.073 0.000 2.809 307 V HA -0.165 3.955 4.120 0.000 0.000 0.256 307 V C 1.571 177.608 176.094 -0.095 0.000 1.080 307 V CA 1.923 64.210 62.300 -0.022 0.000 1.102 307 V CB -1.070 30.797 31.823 0.073 0.000 0.705 307 V HN 0.392 nan 8.190 nan 0.000 0.475 308 N N 0.766 119.419 118.700 -0.078 0.000 2.467 308 N HA 0.216 4.956 4.740 0.000 0.000 0.184 308 N C 0.575 176.022 175.510 -0.105 0.000 1.106 308 N CA 0.239 53.246 53.050 -0.072 0.000 0.892 308 N CB 0.039 38.504 38.487 -0.038 0.000 0.969 308 N HN 0.487 nan 8.380 nan 0.000 0.454 309 L N 1.194 122.310 121.223 -0.179 0.000 2.439 309 L HA 0.058 4.398 4.340 0.000 0.000 0.269 309 L C 1.090 177.857 176.870 -0.172 0.000 1.179 309 L CA -0.413 54.313 54.840 -0.189 0.000 0.828 309 L CB 0.386 42.270 42.059 -0.293 0.000 1.106 309 L HN 0.072 nan 8.230 nan 0.000 0.467 310 D N 1.795 122.123 120.400 -0.120 0.000 2.877 310 D HA -0.130 4.510 4.640 0.000 0.000 0.220 310 D C 1.040 177.270 176.300 -0.117 0.000 1.089 310 D CA 0.373 54.316 54.000 -0.095 0.000 0.811 310 D CB 0.794 41.554 40.800 -0.068 0.000 1.162 310 D HN 0.410 nan 8.370 nan 0.000 0.513 311 L N 4.394 125.562 121.223 -0.091 0.000 2.042 311 L HA -0.234 4.106 4.340 0.000 0.000 0.210 311 L C 2.380 179.210 176.870 -0.066 0.000 1.076 311 L CA 0.966 55.755 54.840 -0.084 0.000 0.749 311 L CB -0.437 41.590 42.059 -0.053 0.000 0.893 311 L HN 0.502 nan 8.230 nan 0.000 0.432 312 N N -0.204 118.469 118.700 -0.046 0.000 2.166 312 N HA -0.180 4.560 4.740 0.000 0.000 0.186 312 N C 1.325 176.823 175.510 -0.019 0.000 1.019 312 N CA 1.496 54.532 53.050 -0.023 0.000 0.856 312 N CB -0.280 38.199 38.487 -0.012 0.000 0.993 312 N HN 0.376 nan 8.380 nan 0.000 0.426 313 D N 1.395 121.768 120.400 -0.045 0.000 2.117 313 D HA -0.095 4.545 4.640 0.000 0.000 0.198 313 D C 2.074 178.338 176.300 -0.059 0.000 0.982 313 D CA 0.787 54.762 54.000 -0.042 0.000 0.828 313 D CB -0.231 40.529 40.800 -0.065 0.000 0.967 313 D HN 0.348 nan 8.370 nan 0.000 0.464 314 Q N 0.182 119.883 119.800 -0.165 0.000 2.077 314 Q HA -0.136 4.205 4.340 0.000 0.000 0.206 314 Q C 2.335 178.379 176.000 0.074 0.000 0.989 314 Q CA 1.143 56.824 55.803 -0.204 0.000 0.853 314 Q CB -0.180 28.359 28.738 -0.333 0.000 0.907 314 Q HN 0.180 nan 8.270 nan 0.000 0.418 315 V N 0.494 120.430 119.914 0.037 0.000 2.427 315 V HA -0.232 3.888 4.120 0.000 0.000 0.248 315 V C 2.195 178.328 176.094 0.066 0.000 1.051 315 V CA 2.052 64.384 62.300 0.053 0.000 1.048 315 V CB -0.683 31.151 31.823 0.019 0.000 0.666 315 V HN 0.446 nan 8.190 nan 0.000 0.456 316 T N 0.482 115.087 114.554 0.085 0.000 2.708 316 T HA -0.123 4.227 4.350 0.000 0.000 0.266 316 T C 1.882 176.718 174.700 0.227 0.000 1.037 316 T CA 1.569 63.767 62.100 0.163 0.000 1.146 316 T CB -0.285 68.679 68.868 0.160 0.000 0.865 316 T HN 0.301 nan 8.240 nan 0.000 0.435 317 L N 0.394 121.729 121.223 0.186 0.000 2.042 317 L HA -0.072 4.268 4.340 0.000 0.000 0.210 317 L C 2.511 179.490 176.870 0.183 0.000 1.076 317 L CA 1.176 56.140 54.840 0.207 0.000 0.749 317 L CB -0.647 41.566 42.059 0.256 0.000 0.893 317 L HN 0.252 nan 8.230 nan 0.000 0.432 318 L N -0.156 121.168 121.223 0.169 0.000 2.027 318 L HA -0.224 4.117 4.340 0.000 0.000 0.206 318 L C 2.746 179.626 176.870 0.016 0.000 1.074 318 L CA 1.322 56.213 54.840 0.085 0.000 0.745 318 L CB -0.504 41.608 42.059 0.088 0.000 0.898 318 L HN 0.258 nan 8.230 nan 0.000 0.433 319 K N -0.025 120.366 120.400 -0.016 0.000 2.044 319 K HA -0.239 4.081 4.320 0.000 0.000 0.210 319 K C 1.928 178.406 176.600 -0.204 0.000 1.049 319 K CA 1.967 58.160 56.287 -0.157 0.000 0.927 319 K CB -0.243 32.087 32.500 -0.284 0.000 0.713 319 K HN 0.239 nan 8.250 nan 0.000 0.443 320 Y N -1.054 119.268 120.300 0.037 0.000 2.511 320 Y HA 0.149 4.699 4.550 0.000 0.000 0.279 320 Y C 2.090 178.001 175.900 0.018 0.000 1.157 320 Y CA 0.421 58.541 58.100 0.033 0.000 1.300 320 Y CB 0.701 39.176 38.460 0.024 0.000 1.052 320 Y HN 0.245 nan 8.280 nan 0.000 0.529 321 G N -0.730 108.137 108.800 0.112 0.000 2.709 321 G HA2 -0.066 3.894 3.960 0.000 0.000 0.208 321 G HA3 -0.066 3.894 3.960 0.000 0.000 0.208 321 G C 1.598 176.470 174.900 -0.047 0.000 1.129 321 G CA 0.708 45.831 45.100 0.039 0.000 0.793 321 G HN 0.268 nan 8.290 nan 0.000 0.524 322 V N -1.003 118.859 119.914 -0.087 0.000 2.392 322 V HA -0.199 3.921 4.120 0.000 0.000 0.249 322 V C 2.272 178.148 176.094 -0.364 0.000 1.059 322 V CA 2.320 64.490 62.300 -0.217 0.000 1.051 322 V CB -1.213 30.446 31.823 -0.273 0.000 0.658 322 V HN 0.361 nan 8.190 nan 0.000 0.455 323 H N 0.711 119.610 119.070 -0.285 0.000 2.395 323 H HA 0.005 4.561 4.556 0.000 0.000 0.299 323 H C 2.424 177.389 175.328 -0.605 0.000 1.070 323 H CA 1.863 57.589 56.048 -0.536 0.000 1.356 323 H CB -0.095 29.418 29.762 -0.415 0.000 1.401 323 H HN 0.533 nan 8.280 nan 0.000 0.524 324 E N 0.275 120.360 120.200 -0.192 0.000 2.085 324 E HA -0.172 4.178 4.350 0.000 0.000 0.194 324 E C 1.950 178.422 176.600 -0.214 0.000 0.994 324 E CA 1.304 57.607 56.400 -0.162 0.000 0.801 324 E CB -0.047 29.595 29.700 -0.097 0.000 0.743 324 E HN 0.488 nan 8.360 nan 0.000 0.453 325 I N 0.658 121.095 120.570 -0.222 0.000 2.286 325 I HA -0.232 3.938 4.170 0.000 0.000 0.245 325 I C 2.295 178.269 176.117 -0.239 0.000 1.104 325 I CA 0.799 61.979 61.300 -0.200 0.000 1.397 325 I CB -0.132 37.777 38.000 -0.152 0.000 1.072 325 I HN 0.083 nan 8.210 nan 0.000 0.417 326 I N -0.068 120.290 120.570 -0.353 0.000 2.163 326 I HA -0.336 3.834 4.170 0.000 0.000 0.243 326 I C 2.398 178.371 176.117 -0.241 0.000 1.085 326 I CA 1.678 62.759 61.300 -0.365 0.000 1.347 326 I CB -0.420 37.256 38.000 -0.540 0.000 1.044 326 I HN 0.172 nan 8.210 nan 0.000 0.408 327 Y N 0.650 120.846 120.300 -0.174 0.000 2.293 327 Y HA -0.160 4.390 4.550 0.000 0.000 0.291 327 Y C 2.849 178.657 175.900 -0.154 0.000 1.137 327 Y CA 0.960 58.939 58.100 -0.201 0.000 1.202 327 Y CB -1.730 36.543 38.460 -0.312 0.000 0.990 327 Y HN 0.139 nan 8.280 nan 0.000 0.537 328 T N 0.221 114.746 114.554 -0.048 0.000 2.652 328 T HA -0.230 4.120 4.350 0.000 0.000 0.267 328 T C 1.990 176.692 174.700 0.003 0.000 1.039 328 T CA 1.928 63.990 62.100 -0.063 0.000 1.153 328 T CB -0.389 68.470 68.868 -0.015 0.000 0.863 328 T HN 0.279 nan 8.240 nan 0.000 0.428 329 M N 0.181 119.761 119.600 -0.033 0.000 2.319 329 M HA 0.086 4.567 4.480 0.000 0.000 0.265 329 M C 2.188 178.483 176.300 -0.007 0.000 1.068 329 M CA 0.661 55.934 55.300 -0.045 0.000 1.118 329 M CB -0.397 32.073 32.600 -0.216 0.000 1.395 329 M HN 0.124 nan 8.290 nan 0.000 0.435 330 L N 1.084 122.308 121.223 0.002 0.000 2.127 330 L HA -0.116 4.224 4.340 0.000 0.000 0.211 330 L C 2.580 179.474 176.870 0.041 0.000 1.089 330 L CA 1.927 56.777 54.840 0.015 0.000 0.757 330 L CB -0.819 41.259 42.059 0.031 0.000 0.899 330 L HN 0.231 nan 8.230 nan 0.000 0.434 331 A N -1.755 121.122 122.820 0.095 0.000 1.940 331 A HA -0.211 4.109 4.320 0.000 0.000 0.219 331 A C 2.390 180.063 177.584 0.147 0.000 1.176 331 A CA 1.903 54.023 52.037 0.138 0.000 0.631 331 A CB -0.874 18.252 19.000 0.208 0.000 0.814 331 A HN 0.504 nan 8.150 nan 0.000 0.446 332 S N -0.388 115.399 115.700 0.145 0.000 2.419 332 S HA -0.055 4.415 4.470 0.000 0.000 0.235 332 S C 1.340 176.007 174.600 0.113 0.000 1.019 332 S CA 1.282 59.561 58.200 0.131 0.000 0.982 332 S CB -0.284 62.985 63.200 0.115 0.000 0.789 332 S HN 0.541 nan 8.310 nan 0.000 0.490 333 L N -0.252 121.030 121.223 0.098 0.000 2.667 333 L HA 0.367 4.707 4.340 0.000 0.000 0.232 333 L C 0.166 177.127 176.870 0.151 0.000 1.138 333 L CA 0.047 54.955 54.840 0.113 0.000 0.921 333 L CB -0.137 41.970 42.059 0.080 0.000 1.180 333 L HN 0.249 nan 8.230 nan 0.000 0.487 334 M N 0.405 120.094 119.600 0.148 0.000 2.598 334 M HA 0.313 4.793 4.480 0.000 0.000 0.317 334 M C -0.550 175.896 176.300 0.242 0.000 1.179 334 M CA -0.498 54.926 55.300 0.208 0.000 0.936 334 M CB 2.174 34.849 32.600 0.125 0.000 1.713 334 M HN 0.054 nan 8.290 nan 0.000 0.460 335 N N 0.317 119.207 118.700 0.317 0.000 3.091 335 N HA 0.369 5.109 4.740 0.000 0.000 0.329 335 N C -0.303 175.365 175.510 0.263 0.000 1.430 335 N CA -1.000 52.195 53.050 0.242 0.000 0.755 335 N CB 0.326 38.931 38.487 0.197 0.000 1.626 335 N HN 0.572 nan 8.380 nan 0.000 0.614 336 K N -1.662 118.834 120.400 0.160 0.000 2.442 336 K HA -0.002 4.318 4.320 0.000 0.000 0.198 336 K C -0.482 176.111 176.600 -0.012 0.000 1.042 336 K CA 1.256 57.596 56.287 0.088 0.000 0.958 336 K CB -0.141 32.388 32.500 0.049 0.000 0.766 336 K HN 0.427 nan 8.250 nan 0.000 0.474 337 D N 0.358 120.800 120.400 0.069 0.000 2.441 337 D HA 0.163 4.803 4.640 0.000 0.000 0.210 337 D C 0.604 176.950 176.300 0.077 0.000 1.102 337 D CA 0.515 54.546 54.000 0.051 0.000 0.840 337 D CB 1.353 42.240 40.800 0.145 0.000 0.990 337 D HN 0.412 nan 8.370 nan 0.000 0.505 338 G N -0.039 108.855 108.800 0.157 0.000 2.320 338 G HA2 0.330 4.290 3.960 0.000 0.000 0.296 338 G HA3 0.330 4.290 3.960 0.000 0.000 0.296 338 G C -2.148 172.828 174.900 0.128 0.000 1.306 338 G CA -0.452 44.583 45.100 -0.109 0.000 0.836 338 G HN 0.005 nan 8.290 nan 0.000 0.517 339 V N 0.461 120.248 119.914 -0.212 0.000 2.588 339 V HA 0.689 4.810 4.120 0.000 0.000 0.304 339 V C -0.184 175.884 176.094 -0.043 0.000 1.042 339 V CA -0.886 61.407 62.300 -0.010 0.000 0.877 339 V CB 1.368 33.170 31.823 -0.035 0.000 0.996 339 V HN 0.769 nan 8.190 nan 0.000 0.425 340 L N 7.412 128.743 121.223 0.180 0.000 2.410 340 L HA 0.434 4.774 4.340 0.000 0.000 0.273 340 L C 0.173 177.120 176.870 0.127 0.000 1.152 340 L CA 0.229 55.209 54.840 0.233 0.000 0.855 340 L CB 0.749 42.951 42.059 0.238 0.000 1.129 340 L HN 0.676 nan 8.230 nan 0.000 0.463 341 I N -0.182 120.470 120.570 0.136 0.000 2.957 341 I HA 0.490 4.660 4.170 0.000 0.000 0.310 341 I C 0.473 176.661 176.117 0.118 0.000 1.063 341 I CA -0.868 60.491 61.300 0.098 0.000 1.033 341 I CB 1.956 40.000 38.000 0.073 0.000 1.230 341 I HN 0.612 nan 8.210 nan 0.000 0.447 342 S N 2.479 118.236 115.700 0.095 0.000 3.484 342 S HA -0.231 4.239 4.470 0.000 0.000 0.384 342 S C 0.653 175.320 174.600 0.112 0.000 0.932 342 S CA 1.535 59.802 58.200 0.111 0.000 1.293 342 S CB -1.318 61.975 63.200 0.155 0.000 0.919 342 S HN 1.438 nan 8.310 nan 0.000 0.540 343 E N -0.330 119.928 120.200 0.097 0.000 3.286 343 E HA -0.201 4.149 4.350 0.000 0.000 0.292 343 E C 1.098 177.755 176.600 0.095 0.000 0.928 343 E CA 2.413 58.865 56.400 0.087 0.000 0.982 343 E CB -1.627 28.120 29.700 0.079 0.000 1.500 343 E HN 2.336 nan 8.360 nan 0.000 0.441 344 G N -0.996 107.873 108.800 0.115 0.000 2.159 344 G HA2 -0.391 3.569 3.960 0.000 0.000 0.256 344 G HA3 -0.391 3.569 3.960 0.000 0.000 0.256 344 G C 0.704 175.689 174.900 0.142 0.000 0.977 344 G CA 0.452 45.632 45.100 0.133 0.000 0.652 344 G HN 0.366 nan 8.290 nan 0.000 0.531 345 Q N -0.083 119.801 119.800 0.140 0.000 2.369 345 Q HA 0.182 4.522 4.340 0.000 0.000 0.206 345 Q C 1.452 177.575 176.000 0.206 0.000 0.963 345 Q CA 1.300 57.191 55.803 0.147 0.000 0.894 345 Q CB 0.404 29.213 28.738 0.119 0.000 0.965 345 Q HN 0.798 nan 8.270 nan 0.000 0.475 346 G N -0.418 108.521 108.800 0.233 0.000 2.730 346 G HA2 0.539 4.499 3.960 0.000 0.000 0.289 346 G HA3 0.539 4.499 3.960 0.000 0.000 0.289 346 G C -1.878 173.236 174.900 0.357 0.000 1.341 346 G CA -0.524 44.759 45.100 0.305 0.000 0.932 346 G HN 0.078 nan 8.290 nan 0.000 0.481 347 F N 0.707 120.768 119.950 0.186 0.000 2.730 347 F HA 0.591 5.119 4.527 0.000 0.000 0.335 347 F C -0.538 175.366 175.800 0.174 0.000 1.212 347 F CA -0.905 57.190 58.000 0.158 0.000 1.016 347 F CB 1.913 40.985 39.000 0.120 0.000 1.290 347 F HN 0.440 nan 8.300 nan 0.000 0.495 348 M N 6.166 125.593 119.600 -0.288 0.000 2.238 348 M HA 0.378 4.858 4.480 0.000 0.000 0.350 348 M C -0.145 175.946 176.300 -0.349 0.000 1.138 348 M CA -0.437 54.782 55.300 -0.134 0.000 1.040 348 M CB 1.358 33.995 32.600 0.062 0.000 1.639 348 M HN 0.754 nan 8.290 nan 0.000 0.451 349 T N 1.114 115.612 114.554 -0.093 0.000 2.899 349 T HA 0.251 4.601 4.350 0.000 0.000 0.295 349 T C 0.940 175.596 174.700 -0.074 0.000 1.033 349 T CA -0.544 61.510 62.100 -0.077 0.000 1.084 349 T CB 1.221 70.168 68.868 0.133 0.000 0.979 349 T HN 0.924 nan 8.240 nan 0.000 0.532 350 R N 0.480 120.812 120.500 -0.279 0.000 2.096 350 R HA -0.132 4.208 4.340 0.000 0.000 0.235 350 R C 2.304 178.460 176.300 -0.240 0.000 1.127 350 R CA 1.458 57.218 56.100 -0.567 0.000 0.968 350 R CB -0.229 29.510 30.300 -0.935 0.000 0.861 350 R HN 0.884 nan 8.270 nan 0.000 0.440 351 E N 0.090 120.234 120.200 -0.094 0.000 2.047 351 E HA -0.218 4.132 4.350 0.000 0.000 0.191 351 E C 1.708 178.347 176.600 0.065 0.000 0.987 351 E CA 1.203 57.598 56.400 -0.008 0.000 0.799 351 E CB -0.296 29.430 29.700 0.042 0.000 0.752 351 E HN 0.334 nan 8.360 nan 0.000 0.449 352 F N 1.466 121.408 119.950 -0.013 0.000 2.134 352 F HA -0.133 4.394 4.527 0.000 0.000 0.299 352 F C 2.190 177.995 175.800 0.008 0.000 1.097 352 F CA 1.168 59.175 58.000 0.012 0.000 1.264 352 F CB -0.450 38.564 39.000 0.023 0.000 1.001 352 F HN -0.020 nan 8.300 nan 0.000 0.479 353 L N 0.245 121.351 121.223 -0.194 0.000 2.046 353 L HA -0.233 4.107 4.340 0.000 0.000 0.208 353 L C 2.553 179.308 176.870 -0.191 0.000 1.077 353 L CA 1.504 56.190 54.840 -0.256 0.000 0.747 353 L CB -0.717 41.299 42.059 -0.071 0.000 0.896 353 L HN 0.044 nan 8.230 nan 0.000 0.432 354 K N -0.185 120.142 120.400 -0.123 0.000 2.152 354 K HA -0.165 4.155 4.320 0.000 0.000 0.206 354 K C 1.944 178.504 176.600 -0.066 0.000 1.048 354 K CA 1.730 57.970 56.287 -0.078 0.000 0.933 354 K CB -0.102 32.360 32.500 -0.063 0.000 0.721 354 K HN 0.398 nan 8.250 nan 0.000 0.447 355 S N -0.012 115.631 115.700 -0.096 0.000 2.577 355 S HA 0.137 4.607 4.470 0.000 0.000 0.219 355 S C 1.621 176.174 174.600 -0.079 0.000 0.962 355 S CA -0.266 57.900 58.200 -0.056 0.000 0.921 355 S CB -0.102 63.098 63.200 -0.000 0.000 0.789 355 S HN 0.145 nan 8.310 nan 0.000 0.497 356 L N 0.682 121.830 121.223 -0.125 0.000 2.012 356 L HA 0.067 4.407 4.340 0.000 0.000 0.210 356 L C 1.922 178.807 176.870 0.025 0.000 1.073 356 L CA 1.867 56.649 54.840 -0.096 0.000 0.748 356 L CB -0.736 41.285 42.059 -0.065 0.000 0.891 356 L HN 0.745 nan 8.230 nan 0.000 0.431 357 R N -1.824 118.723 120.500 0.078 0.000 3.666 357 R HA 0.485 4.826 4.340 0.000 0.000 0.262 357 R C 0.855 177.199 176.300 0.073 0.000 0.919 357 R CA 0.222 56.383 56.100 0.101 0.000 0.762 357 R CB -0.357 30.056 30.300 0.188 0.000 1.754 357 R HN -0.245 nan 8.270 nan 0.000 0.423 358 K N 0.248 120.679 120.400 0.052 0.000 2.116 358 K HA 0.149 4.469 4.320 0.000 0.000 0.203 358 K C 0.001 176.563 176.600 -0.064 0.000 1.052 358 K CA 2.169 58.453 56.287 -0.005 0.000 0.952 358 K CB -0.759 31.733 32.500 -0.015 0.000 0.729 358 K HN 0.663 nan 8.250 nan 0.000 0.446 359 P HA 0.215 nan 4.420 nan 0.000 0.229 359 P C 0.827 177.929 177.300 -0.331 0.000 1.160 359 P CA 0.253 63.145 63.100 -0.347 0.000 0.855 359 P CB 0.160 31.471 31.700 -0.648 0.000 0.898 360 F N 0.540 120.491 119.950 0.002 0.000 2.710 360 F HA 0.248 4.775 4.527 0.000 0.000 0.298 360 F C 2.260 178.190 175.800 0.218 0.000 1.137 360 F CA 0.900 58.976 58.000 0.126 0.000 1.444 360 F CB -0.959 38.080 39.000 0.066 0.000 1.111 360 F HN -0.047 nan 8.300 nan 0.000 0.580 361 G N -0.962 107.961 108.800 0.206 0.000 2.920 361 G HA2 -0.061 3.899 3.960 0.000 0.000 0.208 361 G HA3 -0.061 3.899 3.960 0.000 0.000 0.208 361 G C 1.009 175.937 174.900 0.047 0.000 1.159 361 G CA 0.292 45.444 45.100 0.088 0.000 0.784 361 G HN 0.233 nan 8.290 nan 0.000 0.535 362 D N -0.056 120.400 120.400 0.093 0.000 2.449 362 D HA 0.035 4.675 4.640 0.000 0.000 0.210 362 D C 1.833 178.185 176.300 0.087 0.000 1.094 362 D CA -0.240 53.794 54.000 0.057 0.000 0.846 362 D CB 0.090 40.908 40.800 0.031 0.000 1.003 362 D HN 0.504 nan 8.370 nan 0.000 0.504 363 F N 0.062 120.032 119.950 0.032 0.000 2.367 363 F HA 0.074 4.601 4.527 0.000 0.000 0.298 363 F C 1.854 177.696 175.800 0.069 0.000 1.094 363 F CA 0.679 58.708 58.000 0.047 0.000 1.409 363 F CB -0.184 38.862 39.000 0.076 0.000 1.064 363 F HN -0.242 nan 8.300 nan 0.000 0.528 364 M N 0.481 119.753 119.600 -0.546 0.000 2.486 364 M HA 0.050 4.530 4.480 0.000 0.000 0.264 364 M C 2.006 178.284 176.300 -0.036 0.000 1.125 364 M CA 0.785 55.846 55.300 -0.399 0.000 1.144 364 M CB -0.768 31.562 32.600 -0.451 0.000 1.353 364 M HN 0.244 nan 8.290 nan 0.000 0.466 365 E N 1.349 121.583 120.200 0.056 0.000 2.070 365 E HA -0.148 4.203 4.350 0.000 0.000 0.197 365 E C -0.993 175.683 176.600 0.127 0.000 1.004 365 E CA 1.928 58.422 56.400 0.157 0.000 0.805 365 E CB -1.222 28.515 29.700 0.062 0.000 0.744 365 E HN 0.213 nan 8.360 nan 0.000 0.451 366 P HA -0.136 nan 4.420 nan 0.000 0.218 366 P C 0.759 178.066 177.300 0.011 0.000 1.149 366 P CA 1.534 64.650 63.100 0.027 0.000 0.817 366 P CB 0.016 31.707 31.700 -0.014 0.000 0.785 367 K N -1.098 119.249 120.400 -0.088 0.000 2.057 367 K HA -0.057 4.263 4.320 0.000 0.000 0.206 367 K C 2.010 178.584 176.600 -0.044 0.000 1.050 367 K CA 1.250 57.445 56.287 -0.153 0.000 0.935 367 K CB -1.253 31.043 32.500 -0.340 0.000 0.715 367 K HN 0.199 nan 8.250 nan 0.000 0.439 368 F N 2.397 122.356 119.950 0.016 0.000 2.134 368 F HA -0.130 4.397 4.527 0.000 0.000 0.299 368 F C 2.415 178.247 175.800 0.053 0.000 1.097 368 F CA 1.317 59.335 58.000 0.030 0.000 1.264 368 F CB -0.437 38.560 39.000 -0.004 0.000 1.001 368 F HN 0.146 nan 8.300 nan 0.000 0.479 369 E N -0.599 119.744 120.200 0.239 0.000 2.051 369 E HA -0.259 4.091 4.350 0.000 0.000 0.192 369 E C 2.124 178.822 176.600 0.163 0.000 0.991 369 E CA 1.555 58.054 56.400 0.165 0.000 0.799 369 E CB -0.548 29.229 29.700 0.128 0.000 0.748 369 E HN 0.414 nan 8.360 nan 0.000 0.449 370 F N 1.657 121.634 119.950 0.045 0.000 2.126 370 F HA -0.214 4.313 4.527 0.000 0.000 0.299 370 F C 2.203 178.064 175.800 0.100 0.000 1.096 370 F CA 1.532 59.560 58.000 0.047 0.000 1.255 370 F CB -0.335 38.656 39.000 -0.016 0.000 0.997 370 F HN -0.056 nan 8.300 nan 0.000 0.479 371 A N 0.079 122.921 122.820 0.038 0.000 1.877 371 A HA -0.133 4.187 4.320 0.000 0.000 0.216 371 A C 2.334 179.917 177.584 -0.001 0.000 1.186 371 A CA 1.998 54.033 52.037 -0.003 0.000 0.620 371 A CB -1.453 17.609 19.000 0.104 0.000 0.822 371 A HN 0.292 nan 8.150 nan 0.000 0.443 372 V N 0.251 120.196 119.914 0.052 0.000 2.282 372 V HA -0.347 3.773 4.120 0.000 0.000 0.249 372 V C 2.532 178.612 176.094 -0.024 0.000 1.057 372 V CA 2.605 64.928 62.300 0.039 0.000 1.032 372 V CB -0.704 31.157 31.823 0.063 0.000 0.645 372 V HN 0.582 nan 8.190 nan 0.000 0.447 373 K N -1.114 119.251 120.400 -0.059 0.000 2.025 373 K HA -0.142 4.178 4.320 0.000 0.000 0.207 373 K C 2.120 178.629 176.600 -0.153 0.000 1.049 373 K CA 1.696 57.929 56.287 -0.090 0.000 0.933 373 K CB -0.378 32.084 32.500 -0.065 0.000 0.714 373 K HN 0.391 nan 8.250 nan 0.000 0.438 374 F N 2.725 122.390 119.950 -0.475 0.000 2.126 374 F HA -0.200 4.327 4.527 0.000 0.000 0.299 374 F C 1.518 177.153 175.800 -0.276 0.000 1.096 374 F CA 1.663 59.357 58.000 -0.510 0.000 1.255 374 F CB -0.291 38.151 39.000 -0.931 0.000 0.997 374 F HN 0.079 nan 8.300 nan 0.000 0.479 375 N N -0.215 118.424 118.700 -0.102 0.000 2.381 375 N HA -0.103 4.637 4.740 0.000 0.000 0.182 375 N C 1.861 177.286 175.510 -0.142 0.000 1.025 375 N CA 0.554 53.544 53.050 -0.099 0.000 0.888 375 N CB -0.247 38.247 38.487 0.012 0.000 0.965 375 N HN 0.350 nan 8.380 nan 0.000 0.438 376 A N 1.018 123.752 122.820 -0.144 0.000 2.070 376 A HA -0.067 4.253 4.320 0.000 0.000 0.220 376 A C 1.967 179.448 177.584 -0.172 0.000 1.159 376 A CA 0.834 52.796 52.037 -0.124 0.000 0.656 376 A CB -0.490 18.452 19.000 -0.096 0.000 0.800 376 A HN 0.224 nan 8.150 nan 0.000 0.453 377 L N -0.890 120.163 121.223 -0.283 0.000 2.362 377 L HA -0.091 4.249 4.340 0.000 0.000 0.219 377 L C 0.398 177.094 176.870 -0.290 0.000 1.134 377 L CA 0.774 55.410 54.840 -0.341 0.000 0.807 377 L CB -0.714 41.022 42.059 -0.539 0.000 0.927 377 L HN 0.481 nan 8.230 nan 0.000 0.447 378 E N 0.289 120.359 120.200 -0.217 0.000 2.440 378 E HA -0.225 4.125 4.350 0.000 0.000 0.246 378 E C -0.137 176.431 176.600 -0.054 0.000 1.165 378 E CA 0.039 56.380 56.400 -0.098 0.000 0.726 378 E CB -1.917 27.766 29.700 -0.028 0.000 1.271 378 E HN 0.470 nan 8.360 nan 0.000 0.397 379 L N 1.039 122.157 121.223 -0.176 0.000 2.473 379 L HA 0.141 4.481 4.340 0.000 0.000 0.268 379 L C 1.036 177.914 176.870 0.015 0.000 1.215 379 L CA 0.200 54.977 54.840 -0.104 0.000 0.823 379 L CB 0.210 42.122 42.059 -0.246 0.000 1.099 379 L HN 0.149 nan 8.230 nan 0.000 0.483 380 D N -1.511 118.927 120.400 0.065 0.000 2.592 380 D HA 0.163 4.803 4.640 0.000 0.000 0.259 380 D C 0.240 176.558 176.300 0.029 0.000 1.144 380 D CA -0.628 53.402 54.000 0.051 0.000 1.080 380 D CB 0.557 41.375 40.800 0.030 0.000 1.225 380 D HN 0.324 nan 8.370 nan 0.000 0.619 381 D N -0.538 119.892 120.400 0.051 0.000 2.104 381 D HA -0.182 4.459 4.640 0.000 0.000 0.194 381 D C 2.044 178.238 176.300 -0.176 0.000 0.994 381 D CA 2.233 56.208 54.000 -0.041 0.000 0.830 381 D CB -0.363 40.587 40.800 0.249 0.000 0.959 381 D HN 0.492 nan 8.370 nan 0.000 0.452 382 S N 0.867 116.559 115.700 -0.012 0.000 2.382 382 S HA -0.160 4.310 4.470 0.000 0.000 0.228 382 S C 1.512 176.098 174.600 -0.024 0.000 1.027 382 S CA 1.056 59.230 58.200 -0.042 0.000 0.991 382 S CB -0.143 62.873 63.200 -0.306 0.000 0.823 382 S HN 0.079 nan 8.310 nan 0.000 0.469 383 D N 2.127 122.524 120.400 -0.005 0.000 2.084 383 D HA 0.007 4.647 4.640 0.000 0.000 0.196 383 D C 2.066 178.409 176.300 0.071 0.000 0.985 383 D CA 1.140 55.169 54.000 0.048 0.000 0.826 383 D CB -0.487 40.347 40.800 0.056 0.000 0.978 383 D HN 0.387 nan 8.370 nan 0.000 0.456 384 L N 0.987 122.218 121.223 0.015 0.000 2.083 384 L HA -0.130 4.210 4.340 0.000 0.000 0.209 384 L C 2.632 179.525 176.870 0.040 0.000 1.083 384 L CA 0.940 55.843 54.840 0.106 0.000 0.752 384 L CB -0.475 41.644 42.059 0.100 0.000 0.899 384 L HN -0.043 nan 8.230 nan 0.000 0.433 385 A N 0.826 123.482 122.820 -0.274 0.000 1.884 385 A HA -0.247 4.073 4.320 0.000 0.000 0.219 385 A C 2.208 179.932 177.584 0.234 0.000 1.197 385 A CA 2.133 54.104 52.037 -0.111 0.000 0.637 385 A CB -0.812 18.108 19.000 -0.134 0.000 0.827 385 A HN 0.403 nan 8.150 nan 0.000 0.450 386 I N -2.218 118.477 120.570 0.209 0.000 2.252 386 I HA -0.177 3.993 4.170 0.000 0.000 0.245 386 I C 2.360 178.652 176.117 0.292 0.000 1.102 386 I CA 1.380 62.829 61.300 0.249 0.000 1.385 386 I CB -0.433 37.690 38.000 0.206 0.000 1.064 386 I HN 0.398 nan 8.210 nan 0.000 0.414 387 F N 2.712 122.753 119.950 0.152 0.000 2.095 387 F HA -0.220 4.307 4.527 -0.000 0.000 0.298 387 F C 2.343 178.243 175.800 0.166 0.000 1.104 387 F CA 1.800 59.898 58.000 0.164 0.000 1.232 387 F CB -0.417 38.688 39.000 0.175 0.000 0.987 387 F HN 0.061 nan 8.300 nan 0.000 0.475 388 I N -1.054 119.554 120.570 0.064 0.000 2.394 388 I HA -0.050 4.120 4.170 0.000 0.000 0.251 388 I C 2.279 178.433 176.117 0.063 0.000 1.136 388 I CA 1.410 62.680 61.300 -0.049 0.000 1.425 388 I CB -1.303 36.721 38.000 0.040 0.000 1.079 388 I HN 0.096 nan 8.210 nan 0.000 0.425 389 A N 1.655 124.604 122.820 0.214 0.000 1.902 389 A HA -0.084 4.236 4.320 0.000 0.000 0.217 389 A C 2.423 180.052 177.584 0.074 0.000 1.181 389 A CA 2.066 54.202 52.037 0.166 0.000 0.623 389 A CB -1.111 18.006 19.000 0.194 0.000 0.818 389 A HN 0.350 nan 8.150 nan 0.000 0.443 390 V N 0.262 120.212 119.914 0.061 0.000 2.332 390 V HA -0.296 3.824 4.120 0.000 0.000 0.248 390 V C 2.418 178.494 176.094 -0.031 0.000 1.055 390 V CA 2.121 64.448 62.300 0.045 0.000 1.038 390 V CB -0.686 31.200 31.823 0.105 0.000 0.651 390 V HN 0.584 nan 8.190 nan 0.000 0.450 391 I N -0.548 119.926 120.570 -0.160 0.000 2.264 391 I HA -0.275 3.896 4.170 0.000 0.000 0.248 391 I C 2.248 178.334 176.117 -0.052 0.000 1.111 391 I CA 1.785 62.983 61.300 -0.170 0.000 1.382 391 I CB -0.269 37.541 38.000 -0.316 0.000 1.060 391 I HN 0.260 nan 8.210 nan 0.000 0.418 392 I N 0.049 120.610 120.570 -0.015 0.000 2.202 392 I HA -0.230 3.941 4.170 0.000 0.000 0.242 392 I C 1.058 177.231 176.117 0.094 0.000 1.091 392 I CA 1.171 62.490 61.300 0.032 0.000 1.368 392 I CB -0.045 37.950 38.000 -0.009 0.000 1.058 392 I HN 0.109 nan 8.210 nan 0.000 0.410 393 L N 1.345 122.623 121.223 0.093 0.000 2.873 393 L HA 0.124 4.464 4.340 0.000 0.000 0.236 393 L C 0.192 177.106 176.870 0.074 0.000 1.375 393 L CA 0.207 55.115 54.840 0.113 0.000 1.239 393 L CB -0.628 41.505 42.059 0.124 0.000 1.603 393 L HN -0.011 nan 8.230 nan 0.000 0.430 394 S N -0.266 115.469 115.700 0.059 0.000 2.489 394 S HA 0.316 4.786 4.470 0.000 0.000 0.277 394 S C 1.339 175.957 174.600 0.029 0.000 1.230 394 S CA -0.339 57.883 58.200 0.036 0.000 1.053 394 S CB 1.544 64.757 63.200 0.021 0.000 0.955 394 S HN 0.537 nan 8.310 nan 0.000 0.488 395 G N 1.506 110.318 108.800 0.020 0.000 2.920 395 G HA2 -0.060 3.900 3.960 0.000 0.000 0.208 395 G HA3 -0.060 3.900 3.960 0.000 0.000 0.208 395 G C 0.734 175.627 174.900 -0.011 0.000 1.159 395 G CA -0.027 45.078 45.100 0.009 0.000 0.784 395 G HN 0.785 nan 8.290 nan 0.000 0.535 396 D N -0.046 120.341 120.400 -0.021 0.000 2.340 396 D HA 0.029 4.669 4.640 0.000 0.000 0.217 396 D C 0.618 176.860 176.300 -0.097 0.000 1.081 396 D CA -0.434 53.538 54.000 -0.047 0.000 0.842 396 D CB 0.075 40.853 40.800 -0.037 0.000 0.934 396 D HN -0.088 nan 8.370 nan 0.000 0.511 397 R N 2.180 122.619 120.500 -0.101 0.000 2.623 397 R HA 0.231 4.571 4.340 0.000 0.000 0.271 397 R C -2.089 174.061 176.300 -0.250 0.000 1.043 397 R CA -1.515 54.453 56.100 -0.219 0.000 1.083 397 R CB -0.627 29.616 30.300 -0.096 0.000 0.974 397 R HN 0.217 nan 8.270 nan 0.000 0.436 398 P HA 0.087 nan 4.420 nan 0.000 0.271 398 P C 0.534 177.768 177.300 -0.111 0.000 1.218 398 P CA 0.111 63.057 63.100 -0.257 0.000 0.780 398 P CB 0.681 32.202 31.700 -0.298 0.000 0.901 399 G N 1.119 109.896 108.800 -0.038 0.000 2.176 399 G HA2 -0.233 3.727 3.960 0.000 0.000 0.253 399 G HA3 -0.233 3.727 3.960 0.000 0.000 0.253 399 G C 0.077 174.986 174.900 0.015 0.000 0.979 399 G CA -0.226 44.883 45.100 0.014 0.000 0.641 399 G HN 0.469 nan 8.290 nan 0.000 0.530 400 L N 0.145 121.366 121.223 -0.002 0.000 2.483 400 L HA 0.298 4.638 4.340 0.000 0.000 0.276 400 L C 1.994 178.861 176.870 -0.005 0.000 1.213 400 L CA -0.173 54.667 54.840 0.001 0.000 0.843 400 L CB 0.649 42.705 42.059 -0.006 0.000 1.107 400 L HN 0.130 nan 8.230 nan 0.000 0.487 401 L N 1.566 122.784 121.223 -0.008 0.000 2.362 401 L HA 0.133 4.473 4.340 0.000 0.000 0.204 401 L C 0.655 177.516 176.870 -0.014 0.000 1.060 401 L CA 0.430 55.264 54.840 -0.011 0.000 0.827 401 L CB 0.025 42.076 42.059 -0.013 0.000 1.027 401 L HN 0.593 nan 8.230 nan 0.000 0.474 402 N N -0.372 118.317 118.700 -0.018 0.000 2.804 402 N HA 0.163 4.903 4.740 0.000 0.000 0.251 402 N C 0.435 175.936 175.510 -0.015 0.000 1.250 402 N CA -0.072 52.967 53.050 -0.018 0.000 0.820 402 N CB 1.185 39.658 38.487 -0.024 0.000 1.156 402 N HN -0.205 nan 8.380 nan 0.000 0.512 403 V N 2.164 122.073 119.914 -0.009 0.000 2.594 403 V HA -0.201 3.920 4.120 0.000 0.000 0.253 403 V C 2.384 178.478 176.094 0.001 0.000 1.069 403 V CA 1.546 63.844 62.300 -0.004 0.000 1.082 403 V CB -0.421 31.399 31.823 -0.004 0.000 0.680 403 V HN 0.574 nan 8.190 nan 0.000 0.469 404 K N 1.154 121.554 120.400 -0.001 0.000 2.001 404 K HA -0.172 4.148 4.320 0.000 0.000 0.214 404 K C -0.151 176.452 176.600 0.005 0.000 1.050 404 K CA 2.202 58.491 56.287 0.003 0.000 0.934 404 K CB -1.168 31.332 32.500 0.000 0.000 0.718 404 K HN 0.429 nan 8.250 nan 0.000 0.443 405 P HA -0.119 nan 4.420 nan 0.000 0.223 405 P C 1.287 178.594 177.300 0.011 0.000 1.151 405 P CA 1.254 64.354 63.100 0.001 0.000 0.787 405 P CB -0.043 31.649 31.700 -0.013 0.000 0.788 406 I N 0.493 121.070 120.570 0.012 0.000 2.113 406 I HA -0.216 3.954 4.170 0.000 0.000 0.238 406 I C 2.555 178.697 176.117 0.042 0.000 1.070 406 I CA 1.594 62.913 61.300 0.031 0.000 1.332 406 I CB -0.765 37.251 38.000 0.028 0.000 1.044 406 I HN -0.061 nan 8.210 nan 0.000 0.402 407 E N 0.677 120.897 120.200 0.032 0.000 2.118 407 E HA -0.247 4.103 4.350 0.000 0.000 0.195 407 E C 1.714 178.338 176.600 0.040 0.000 0.992 407 E CA 1.374 57.796 56.400 0.037 0.000 0.804 407 E CB -0.113 29.604 29.700 0.028 0.000 0.741 407 E HN 0.447 nan 8.360 nan 0.000 0.458 408 D N 0.536 120.955 120.400 0.033 0.000 2.123 408 D HA -0.147 4.493 4.640 0.000 0.000 0.196 408 D C 1.922 178.247 176.300 0.042 0.000 0.992 408 D CA 0.956 54.975 54.000 0.032 0.000 0.833 408 D CB -0.134 40.679 40.800 0.022 0.000 0.954 408 D HN 0.217 nan 8.370 nan 0.000 0.455 409 I N 0.300 120.899 120.570 0.048 0.000 2.286 409 I HA -0.201 3.969 4.170 0.000 0.000 0.245 409 I C 2.549 178.711 176.117 0.074 0.000 1.104 409 I CA 0.735 62.071 61.300 0.061 0.000 1.397 409 I CB -0.246 37.798 38.000 0.073 0.000 1.072 409 I HN -0.017 nan 8.210 nan 0.000 0.417 410 Q N 0.944 120.789 119.800 0.076 0.000 2.084 410 Q HA -0.246 4.094 4.340 0.000 0.000 0.202 410 Q C 1.677 177.735 176.000 0.097 0.000 0.978 410 Q CA 1.827 57.682 55.803 0.088 0.000 0.844 410 Q CB 0.059 28.845 28.738 0.080 0.000 0.898 410 Q HN 0.443 nan 8.270 nan 0.000 0.426 411 D N 0.198 120.647 120.400 0.082 0.000 2.123 411 D HA -0.164 4.477 4.640 0.000 0.000 0.196 411 D C 1.582 177.929 176.300 0.077 0.000 0.992 411 D CA 1.155 55.204 54.000 0.083 0.000 0.833 411 D CB -0.448 40.389 40.800 0.063 0.000 0.954 411 D HN 0.244 nan 8.370 nan 0.000 0.455 412 N N 0.138 118.877 118.700 0.065 0.000 2.188 412 N HA -0.063 4.677 4.740 0.000 0.000 0.184 412 N C 1.836 177.388 175.510 0.070 0.000 1.018 412 N CA 0.595 53.678 53.050 0.056 0.000 0.858 412 N CB -0.216 38.299 38.487 0.046 0.000 0.989 412 N HN 0.147 nan 8.380 nan 0.000 0.426 413 L N -0.147 121.131 121.223 0.092 0.000 2.093 413 L HA -0.082 4.258 4.340 0.000 0.000 0.208 413 L C 2.237 179.192 176.870 0.143 0.000 1.085 413 L CA 0.636 55.546 54.840 0.116 0.000 0.755 413 L CB -0.397 41.738 42.059 0.126 0.000 0.904 413 L HN 0.190 nan 8.230 nan 0.000 0.435 414 L N -0.733 120.589 121.223 0.164 0.000 2.046 414 L HA -0.253 4.087 4.340 0.000 0.000 0.208 414 L C 2.757 179.687 176.870 0.099 0.000 1.077 414 L CA 1.370 56.358 54.840 0.246 0.000 0.747 414 L CB -0.437 41.796 42.059 0.290 0.000 0.896 414 L HN 0.325 nan 8.230 nan 0.000 0.432 415 Q N -0.666 119.156 119.800 0.036 0.000 2.096 415 Q HA -0.227 4.114 4.340 0.000 0.000 0.204 415 Q C 2.369 178.329 176.000 -0.067 0.000 0.982 415 Q CA 1.673 57.446 55.803 -0.051 0.000 0.850 415 Q CB -0.221 28.509 28.738 -0.012 0.000 0.901 415 Q HN 0.592 nan 8.270 nan 0.000 0.422 416 A N 0.531 123.353 122.820 0.003 0.000 1.930 416 A HA -0.145 4.175 4.320 0.000 0.000 0.217 416 A C 1.972 179.567 177.584 0.017 0.000 1.175 416 A CA 0.908 52.957 52.037 0.019 0.000 0.627 416 A CB -0.447 18.591 19.000 0.062 0.000 0.815 416 A HN 0.344 nan 8.150 nan 0.000 0.443 417 L N 0.155 121.409 121.223 0.053 0.000 2.056 417 L HA -0.100 4.240 4.340 0.000 0.000 0.207 417 L C 2.204 179.049 176.870 -0.042 0.000 1.078 417 L CA 2.602 57.504 54.840 0.104 0.000 0.749 417 L CB -0.654 41.583 42.059 0.297 0.000 0.901 417 L HN 0.597 nan 8.230 nan 0.000 0.433 418 E N -0.784 119.200 120.200 -0.360 0.000 2.051 418 E HA -0.270 4.080 4.350 0.000 0.000 0.192 418 E C 2.205 178.636 176.600 -0.283 0.000 0.991 418 E CA 1.579 57.568 56.400 -0.685 0.000 0.799 418 E CB -0.248 28.777 29.700 -1.125 0.000 0.748 418 E HN 0.432 nan 8.360 nan 0.000 0.449 419 L N 1.246 122.360 121.223 -0.182 0.000 2.056 419 L HA -0.199 4.141 4.340 0.000 0.000 0.207 419 L C 2.497 179.339 176.870 -0.047 0.000 1.078 419 L CA 1.990 56.773 54.840 -0.094 0.000 0.749 419 L CB -0.654 41.365 42.059 -0.067 0.000 0.901 419 L HN 0.177 nan 8.230 nan 0.000 0.433 420 Q N -0.195 119.590 119.800 -0.025 0.000 2.045 420 Q HA -0.222 4.118 4.340 0.000 0.000 0.206 420 Q C 2.088 178.115 176.000 0.045 0.000 0.991 420 Q CA 2.435 58.244 55.803 0.011 0.000 0.851 420 Q CB -0.651 28.109 28.738 0.036 0.000 0.911 420 Q HN 0.608 nan 8.270 nan 0.000 0.418 421 L N -0.140 121.118 121.223 0.059 0.000 2.083 421 L HA -0.167 4.173 4.340 0.000 0.000 0.209 421 L C 2.474 179.404 176.870 0.101 0.000 1.083 421 L CA 1.534 56.445 54.840 0.118 0.000 0.752 421 L CB -0.415 41.681 42.059 0.063 0.000 0.899 421 L HN 0.215 nan 8.230 nan 0.000 0.433 422 K N 0.032 120.445 120.400 0.023 0.000 2.097 422 K HA -0.088 4.233 4.320 0.000 0.000 0.205 422 K C 2.070 178.675 176.600 0.008 0.000 1.050 422 K CA 1.023 57.316 56.287 0.010 0.000 0.938 422 K CB -0.003 32.480 32.500 -0.028 0.000 0.718 422 K HN 0.254 nan 8.250 nan 0.000 0.442 423 L N 0.249 121.470 121.223 -0.004 0.000 2.162 423 L HA -0.067 4.273 4.340 0.000 0.000 0.205 423 L C 2.013 178.854 176.870 -0.047 0.000 1.086 423 L CA 0.695 55.521 54.840 -0.024 0.000 0.778 423 L CB -0.178 41.862 42.059 -0.031 0.000 0.928 423 L HN 0.142 nan 8.230 nan 0.000 0.446 424 N N -1.046 117.626 118.700 -0.046 0.000 2.415 424 N HA -0.077 4.663 4.740 0.000 0.000 0.176 424 N C 0.440 175.717 175.510 -0.388 0.000 1.042 424 N CA 0.763 53.702 53.050 -0.186 0.000 0.902 424 N CB 0.350 38.742 38.487 -0.158 0.000 0.986 424 N HN 0.267 nan 8.380 nan 0.000 0.447 425 H N -0.850 118.195 119.070 -0.041 0.000 2.511 425 H HA 0.226 4.782 4.556 0.000 0.000 0.228 425 H C -1.857 173.453 175.328 -0.031 0.000 1.424 425 H CA -1.135 54.889 56.048 -0.039 0.000 1.321 425 H CB 1.343 31.078 29.762 -0.045 0.000 1.720 425 H HN 0.265 nan 8.280 nan 0.000 0.512 426 P HA -0.130 nan 4.420 nan 0.000 0.220 426 P C 0.855 178.169 177.300 0.024 0.000 1.148 426 P CA 1.127 64.240 63.100 0.021 0.000 0.803 426 P CB 0.504 32.201 31.700 -0.006 0.000 0.782 427 E N -0.731 119.485 120.200 0.027 0.000 2.474 427 E HA 0.081 4.431 4.350 0.000 0.000 0.195 427 E C 0.374 176.988 176.600 0.023 0.000 1.039 427 E CA -0.087 56.324 56.400 0.019 0.000 0.881 427 E CB 0.158 29.863 29.700 0.008 0.000 0.970 427 E HN 0.016 nan 8.360 nan 0.000 0.486 428 S N 1.276 117.001 115.700 0.041 0.000 2.473 428 S HA 0.132 4.602 4.470 0.000 0.000 0.312 428 S C -0.211 174.391 174.600 0.004 0.000 1.087 428 S CA -0.362 57.848 58.200 0.016 0.000 1.077 428 S CB 0.550 63.755 63.200 0.009 0.000 1.065 428 S HN 0.041 nan 8.310 nan 0.000 0.510 429 S N 3.496 119.195 115.700 -0.001 0.000 2.510 429 S HA 0.172 4.642 4.470 0.000 0.000 0.279 429 S C 0.590 175.192 174.600 0.003 0.000 1.284 429 S CA 0.221 58.425 58.200 0.005 0.000 1.059 429 S CB 0.150 63.352 63.200 0.004 0.000 0.901 429 S HN 0.886 nan 8.310 nan 0.000 0.491 430 Q N 2.488 122.303 119.800 0.024 0.000 2.494 430 Q HA -0.171 4.169 4.340 0.000 0.000 0.266 430 Q C 0.413 176.427 176.000 0.023 0.000 1.053 430 Q CA 0.821 56.647 55.803 0.039 0.000 1.029 430 Q CB -1.969 26.783 28.738 0.023 0.000 1.423 430 Q HN 0.781 nan 8.270 nan 0.000 0.516 431 L N -0.527 120.698 121.223 0.004 0.000 2.043 431 L HA -0.105 4.235 4.340 0.000 0.000 0.212 431 L C 1.634 178.503 176.870 -0.002 0.000 1.075 431 L CA 2.606 57.413 54.840 -0.055 0.000 0.752 431 L CB -0.667 41.314 42.059 -0.130 0.000 0.891 431 L HN 0.555 nan 8.230 nan 0.000 0.432 432 F N 0.384 120.289 119.950 -0.076 0.000 2.043 432 F HA -0.287 4.240 4.527 0.001 0.000 0.297 432 F C 2.366 178.155 175.800 -0.019 0.000 1.121 432 F CA 1.888 59.864 58.000 -0.039 0.000 1.199 432 F CB -1.041 37.955 39.000 -0.006 0.000 0.968 432 F HN 0.161 nan 8.300 nan 0.000 0.478 433 A N 0.187 122.946 122.820 -0.102 0.000 1.892 433 A HA -0.287 4.033 4.320 0.000 0.000 0.218 433 A C 2.268 179.765 177.584 -0.145 0.000 1.188 433 A CA 2.367 54.300 52.037 -0.174 0.000 0.631 433 A CB -0.861 18.114 19.000 -0.041 0.000 0.822 433 A HN 0.530 nan 8.150 nan 0.000 0.447 434 K N -1.085 119.256 120.400 -0.099 0.000 2.097 434 K HA -0.060 4.260 4.320 0.000 0.000 0.205 434 K C 1.901 178.434 176.600 -0.110 0.000 1.050 434 K CA 1.147 57.379 56.287 -0.091 0.000 0.938 434 K CB -0.313 32.130 32.500 -0.096 0.000 0.718 434 K HN 0.372 nan 8.250 nan 0.000 0.442 435 L N 1.558 122.680 121.223 -0.167 0.000 2.017 435 L HA -0.146 4.194 4.340 0.000 0.000 0.208 435 L C 1.799 178.626 176.870 -0.072 0.000 1.073 435 L CA 1.613 56.325 54.840 -0.214 0.000 0.745 435 L CB -0.514 41.360 42.059 -0.309 0.000 0.894 435 L HN 0.146 nan 8.230 nan 0.000 0.432 436 L N -1.033 120.120 121.223 -0.118 0.000 2.079 436 L HA -0.265 4.075 4.340 0.000 0.000 0.210 436 L C 2.603 179.491 176.870 0.030 0.000 1.081 436 L CA 1.376 56.186 54.840 -0.049 0.000 0.752 436 L CB -0.648 41.257 42.059 -0.257 0.000 0.896 436 L HN 0.427 nan 8.230 nan 0.000 0.433 437 Q N -0.236 119.565 119.800 0.001 0.000 2.224 437 Q HA -0.160 4.180 4.340 0.000 0.000 0.203 437 Q C 2.090 178.157 176.000 0.111 0.000 0.970 437 Q CA 0.872 56.698 55.803 0.039 0.000 0.865 437 Q CB 0.051 28.797 28.738 0.014 0.000 0.922 437 Q HN 0.350 nan 8.270 nan 0.000 0.445 438 K N 0.432 120.933 120.400 0.169 0.000 2.280 438 K HA -0.080 4.240 4.320 0.000 0.000 0.202 438 K C 1.775 178.578 176.600 0.339 0.000 1.047 438 K CA 0.950 57.430 56.287 0.321 0.000 0.942 438 K CB -0.159 32.620 32.500 0.464 0.000 0.739 438 K HN 0.340 nan 8.250 nan 0.000 0.457 439 M N 0.713 120.482 119.600 0.282 0.000 2.267 439 M HA -0.161 4.319 4.480 0.000 0.000 0.263 439 M C 2.196 178.565 176.300 0.114 0.000 1.063 439 M CA 1.955 57.378 55.300 0.205 0.000 1.090 439 M CB -0.642 32.058 32.600 0.167 0.000 1.392 439 M HN 0.263 nan 8.290 nan 0.000 0.422 440 T N -2.320 112.300 114.554 0.110 0.000 2.777 440 T HA -0.140 4.210 4.350 0.000 0.000 0.266 440 T C 1.486 176.230 174.700 0.074 0.000 1.040 440 T CA 1.361 63.506 62.100 0.075 0.000 1.141 440 T CB -0.446 68.462 68.868 0.067 0.000 0.868 440 T HN 0.301 nan 8.240 nan 0.000 0.444 441 D N 1.359 121.836 120.400 0.128 0.000 2.123 441 D HA -0.030 4.610 4.640 0.000 0.000 0.196 441 D C 2.216 178.485 176.300 -0.052 0.000 0.992 441 D CA 1.017 55.098 54.000 0.134 0.000 0.833 441 D CB -0.206 40.823 40.800 0.382 0.000 0.954 441 D HN 0.375 nan 8.370 nan 0.000 0.455 442 L N 0.683 121.833 121.223 -0.122 0.000 2.017 442 L HA -0.157 4.183 4.340 0.000 0.000 0.208 442 L C 2.741 179.551 176.870 -0.100 0.000 1.073 442 L CA 1.142 55.823 54.840 -0.265 0.000 0.745 442 L CB -0.242 41.714 42.059 -0.173 0.000 0.894 442 L HN -0.053 nan 8.230 nan 0.000 0.432 443 R N -0.488 119.995 120.500 -0.028 0.000 2.092 443 R HA -0.196 4.144 4.340 0.000 0.000 0.231 443 R C 2.201 178.505 176.300 0.006 0.000 1.119 443 R CA 1.263 57.365 56.100 0.003 0.000 0.970 443 R CB -0.309 30.000 30.300 0.014 0.000 0.864 443 R HN 0.481 nan 8.270 nan 0.000 0.440 444 Q N 0.650 120.449 119.800 -0.001 0.000 2.119 444 Q HA -0.067 4.274 4.340 0.000 0.000 0.201 444 Q C 2.092 178.087 176.000 -0.009 0.000 0.972 444 Q CA 1.084 56.889 55.803 0.004 0.000 0.847 444 Q CB 0.099 28.846 28.738 0.014 0.000 0.903 444 Q HN 0.321 nan 8.270 nan 0.000 0.433 445 I N -0.410 120.130 120.570 -0.051 0.000 2.353 445 I HA -0.229 3.941 4.170 0.000 0.000 0.248 445 I C 2.031 178.133 176.117 -0.025 0.000 1.119 445 I CA 0.576 61.819 61.300 -0.095 0.000 1.417 445 I CB -0.012 37.837 38.000 -0.252 0.000 1.078 445 I HN 0.116 nan 8.210 nan 0.000 0.421 446 V N 0.487 120.433 119.914 0.054 0.000 2.295 446 V HA -0.300 3.820 4.120 0.000 0.000 0.246 446 V C 2.474 178.628 176.094 0.101 0.000 1.049 446 V CA 2.419 64.806 62.300 0.145 0.000 1.024 446 V CB -0.857 31.033 31.823 0.112 0.000 0.648 446 V HN 0.443 nan 8.190 nan 0.000 0.447 447 T N 0.501 115.090 114.554 0.059 0.000 2.746 447 T HA -0.224 4.126 4.350 0.000 0.000 0.267 447 T C 1.765 176.491 174.700 0.043 0.000 1.039 447 T CA 1.898 64.025 62.100 0.045 0.000 1.142 447 T CB -0.276 68.610 68.868 0.029 0.000 0.866 447 T HN 0.873 nan 8.240 nan 0.000 0.444 448 E N 0.037 120.261 120.200 0.040 0.000 2.285 448 E HA -0.157 4.193 4.350 0.000 0.000 0.194 448 E C 1.891 178.515 176.600 0.040 0.000 0.997 448 E CA 0.993 57.409 56.400 0.026 0.000 0.845 448 E CB -0.336 29.371 29.700 0.013 0.000 0.782 448 E HN 0.661 nan 8.360 nan 0.000 0.491 449 H N 1.300 120.360 119.070 -0.017 0.000 2.326 449 H HA -0.090 4.466 4.556 0.000 0.000 0.301 449 H C 2.254 177.583 175.328 0.001 0.000 1.081 449 H CA 2.467 58.518 56.048 0.004 0.000 1.334 449 H CB 0.019 29.795 29.762 0.025 0.000 1.385 449 H HN 0.159 nan 8.280 nan 0.000 0.504 450 V N -0.664 119.310 119.914 0.099 0.000 2.407 450 V HA -0.246 3.874 4.120 0.000 0.000 0.248 450 V C 2.130 178.204 176.094 -0.034 0.000 1.055 450 V CA 2.290 64.602 62.300 0.020 0.000 1.049 450 V CB -0.868 30.967 31.823 0.019 0.000 0.662 450 V HN 0.562 nan 8.190 nan 0.000 0.455 451 Q N -0.388 119.395 119.800 -0.028 0.000 2.119 451 Q HA -0.119 4.221 4.340 0.000 0.000 0.201 451 Q C 2.227 178.179 176.000 -0.081 0.000 0.972 451 Q CA 2.035 57.812 55.803 -0.042 0.000 0.847 451 Q CB -0.147 28.577 28.738 -0.024 0.000 0.903 451 Q HN 0.744 nan 8.270 nan 0.000 0.433 452 L N -0.086 121.067 121.223 -0.116 0.000 2.217 452 L HA -0.137 4.203 4.340 0.000 0.000 0.211 452 L C 1.734 178.478 176.870 -0.209 0.000 1.107 452 L CA 0.306 55.050 54.840 -0.160 0.000 0.783 452 L CB 0.075 42.038 42.059 -0.159 0.000 0.919 452 L HN 0.268 nan 8.230 nan 0.000 0.442 453 L N -0.521 120.580 121.223 -0.205 0.000 2.156 453 L HA -0.184 4.156 4.340 0.000 0.000 0.208 453 L C 2.592 179.395 176.870 -0.111 0.000 1.095 453 L CA 1.624 56.373 54.840 -0.151 0.000 0.770 453 L CB -0.806 41.205 42.059 -0.081 0.000 0.914 453 L HN 0.437 nan 8.230 nan 0.000 0.439 454 Q N -1.253 118.493 119.800 -0.090 0.000 2.119 454 Q HA -0.132 4.209 4.340 0.000 0.000 0.201 454 Q C 1.892 177.838 176.000 -0.090 0.000 0.972 454 Q CA 1.829 57.591 55.803 -0.068 0.000 0.847 454 Q CB -0.541 28.168 28.738 -0.047 0.000 0.903 454 Q HN 0.312 nan 8.270 nan 0.000 0.433 455 V N 1.273 121.115 119.914 -0.119 0.000 2.379 455 V HA -0.215 3.906 4.120 0.000 0.000 0.245 455 V C 2.356 178.335 176.094 -0.193 0.000 1.044 455 V CA 1.422 63.639 62.300 -0.139 0.000 1.036 455 V CB -0.444 31.294 31.823 -0.142 0.000 0.664 455 V HN 0.348 nan 8.190 nan 0.000 0.453 456 I N -0.030 120.380 120.570 -0.266 0.000 2.226 456 I HA -0.274 3.896 4.170 0.000 0.000 0.245 456 I C 2.593 178.571 176.117 -0.233 0.000 1.100 456 I CA 1.641 62.714 61.300 -0.378 0.000 1.374 456 I CB -0.414 37.248 38.000 -0.563 0.000 1.057 456 I HN 0.254 nan 8.210 nan 0.000 0.413 457 K N 1.679 121.993 120.400 -0.144 0.000 2.286 457 K HA -0.198 4.123 4.320 0.000 0.000 0.203 457 K C 0.725 177.289 176.600 -0.060 0.000 1.045 457 K CA 1.404 57.649 56.287 -0.069 0.000 0.935 457 K CB 0.021 32.498 32.500 -0.038 0.000 0.737 457 K HN 0.293 nan 8.250 nan 0.000 0.460 458 K N -0.090 120.260 120.400 -0.084 0.000 2.969 458 K HA 0.096 4.416 4.320 0.000 0.000 0.222 458 K C 0.116 176.668 176.600 -0.079 0.000 1.172 458 K CA -0.149 56.098 56.287 -0.067 0.000 1.192 458 K CB 1.045 33.508 32.500 -0.062 0.000 1.111 458 K HN 0.008 nan 8.250 nan 0.000 0.457 459 T N -0.901 113.603 114.554 -0.084 0.000 3.719 459 T HA -0.028 4.322 4.350 0.000 0.000 0.285 459 T C -0.162 174.525 174.700 -0.022 0.000 0.963 459 T CA -0.321 61.739 62.100 -0.067 0.000 1.154 459 T CB 0.238 69.031 68.868 -0.125 0.000 1.123 459 T HN 0.097 nan 8.240 nan 0.000 0.448 460 E N 4.522 124.708 120.200 -0.023 0.000 1.972 460 E HA 0.147 4.497 4.350 0.000 0.000 0.292 460 E C 0.095 176.709 176.600 0.024 0.000 1.193 460 E CA 0.002 56.416 56.400 0.023 0.000 1.228 460 E CB -0.205 29.518 29.700 0.039 0.000 1.167 460 E HN 0.627 nan 8.360 nan 0.000 0.479 467 P HA -0.083 nan 4.420 nan 0.000 0.220 467 P C 1.608 178.884 177.300 -0.039 0.000 1.148 467 P CA 0.813 63.923 63.100 0.017 0.000 0.803 467 P CB 0.097 31.820 31.700 0.039 0.000 0.782 468 L N -1.488 119.710 121.223 -0.041 0.000 2.270 468 L HA 0.034 4.374 4.340 0.000 0.000 0.210 468 L C 2.062 178.851 176.870 -0.135 0.000 1.104 468 L CA 1.328 56.126 54.840 -0.070 0.000 0.804 468 L CB -1.200 40.832 42.059 -0.045 0.000 0.937 468 L HN -0.100 nan 8.230 nan 0.000 0.450 469 L N -1.312 119.815 121.223 -0.160 0.000 2.056 469 L HA -0.205 4.135 4.340 0.000 0.000 0.207 469 L C 2.384 179.102 176.870 -0.253 0.000 1.078 469 L CA 1.093 55.788 54.840 -0.242 0.000 0.749 469 L CB -0.288 41.656 42.059 -0.192 0.000 0.901 469 L HN 0.303 nan 8.230 nan 0.000 0.433 470 Q N -0.658 119.015 119.800 -0.212 0.000 2.364 470 Q HA -0.167 4.173 4.340 0.000 0.000 0.207 470 Q C 1.942 177.901 176.000 -0.069 0.000 0.970 470 Q CA 0.735 56.480 55.803 -0.097 0.000 0.888 470 Q CB 0.208 28.899 28.738 -0.078 0.000 0.951 470 Q HN 0.370 nan 8.270 nan 0.000 0.469 471 E N 0.403 120.537 120.200 -0.110 0.000 2.076 471 E HA -0.091 4.260 4.350 0.000 0.000 0.190 471 E C 1.888 178.401 176.600 -0.145 0.000 0.979 471 E CA 0.760 57.100 56.400 -0.099 0.000 0.807 471 E CB -0.024 29.623 29.700 -0.089 0.000 0.761 471 E HN 0.412 nan 8.360 nan 0.000 0.454 472 I N 0.113 120.519 120.570 -0.274 0.000 2.361 472 I HA -0.249 3.922 4.170 0.000 0.000 0.251 472 I C 0.992 176.905 176.117 -0.340 0.000 1.133 472 I CA 1.037 62.091 61.300 -0.411 0.000 1.413 472 I CB -0.100 37.483 38.000 -0.696 0.000 1.073 472 I HN 0.042 nan 8.210 nan 0.000 0.424 473 Y N 1.692 121.958 120.300 -0.057 0.000 2.708 473 Y HA 0.206 4.756 4.550 0.000 0.000 0.287 473 Y C 1.059 176.943 175.900 -0.027 0.000 1.145 473 Y CA -1.279 56.793 58.100 -0.046 0.000 1.249 473 Y CB -0.925 37.512 38.460 -0.039 0.000 1.152 473 Y HN 0.156 nan 8.280 nan 0.000 0.532 474 K N 0.000 120.446 120.400 0.076 0.000 2.780 474 K HA 0.000 4.320 4.320 0.000 0.000 0.191 474 K CA 0.000 56.316 56.287 0.048 0.000 0.838 474 K CB 0.000 32.505 32.500 0.009 0.000 1.064 474 K HN 0.000 nan 8.250 nan 0.000 0.543