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 3cdp_1_B DATA FIRST_RESID 207 DATA SEQUENCE ESADLRALAK HLYDSYIKSF PLTKAKARAI LTGKTTDKSP FVIYDMNSLM DATA SEQUENCE MGEDKIKFKH ITPLQEQSKE 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 0.000 176.597 176.600 -0.005 0.000 1.382 207 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 207 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 208 S N 0.627 116.323 115.700 -0.007 0.000 2.493 208 S HA -0.172 4.298 4.470 0.001 0.000 0.243 208 S C 1.620 176.217 174.600 -0.006 0.000 0.991 208 S CA 1.219 59.413 58.200 -0.011 0.000 0.957 208 S CB -0.048 63.144 63.200 -0.014 0.000 0.756 208 S HN 0.521 nan 8.310 nan 0.000 0.521 209 A N 2.059 124.879 122.820 -0.001 0.000 1.929 209 A HA -0.006 4.314 4.320 0.001 0.000 0.216 209 A C 1.792 179.380 177.584 0.008 0.000 1.176 209 A CA 1.426 53.465 52.037 0.004 0.000 0.628 209 A CB -0.656 18.347 19.000 0.005 0.000 0.816 209 A HN 0.545 nan 8.150 nan 0.000 0.444 210 D N 0.063 120.466 120.400 0.004 0.000 2.162 210 D HA -0.023 4.617 4.640 0.001 0.000 0.203 210 D C 1.854 178.159 176.300 0.007 0.000 0.967 210 D CA 0.728 54.731 54.000 0.005 0.000 0.840 210 D CB -0.223 40.577 40.800 0.000 0.000 0.972 210 D HN 0.410 nan 8.370 nan 0.000 0.482 211 L N 0.334 121.558 121.223 0.003 0.000 2.056 211 L HA -0.074 4.267 4.340 0.001 0.000 0.207 211 L C 2.401 179.279 176.870 0.012 0.000 1.078 211 L CA 0.862 55.704 54.840 0.003 0.000 0.749 211 L CB -0.278 41.773 42.059 -0.012 0.000 0.901 211 L HN -0.031 nan 8.230 nan 0.000 0.433 212 R N 0.312 120.818 120.500 0.009 0.000 2.092 212 R HA -0.054 4.287 4.340 0.001 0.000 0.231 212 R C 2.312 178.637 176.300 0.042 0.000 1.119 212 R CA 1.365 57.475 56.100 0.016 0.000 0.970 212 R CB -0.832 29.471 30.300 0.006 0.000 0.864 212 R HN 0.354 nan 8.270 nan 0.000 0.440 213 A N 1.290 124.136 122.820 0.042 0.000 1.877 213 A HA -0.145 4.176 4.320 0.001 0.000 0.216 213 A C 2.180 179.822 177.584 0.096 0.000 1.186 213 A CA 1.148 53.223 52.037 0.064 0.000 0.620 213 A CB -0.505 18.521 19.000 0.043 0.000 0.822 213 A HN 0.220 nan 8.150 nan 0.000 0.443 214 L N -0.240 121.022 121.223 0.064 0.000 2.056 214 L HA 0.009 4.350 4.340 0.001 0.000 0.207 214 L C 2.642 179.596 176.870 0.140 0.000 1.078 214 L CA 2.119 57.000 54.840 0.069 0.000 0.749 214 L CB -0.978 41.095 42.059 0.024 0.000 0.901 214 L HN 0.346 nan 8.230 nan 0.000 0.433 215 A N -0.303 122.582 122.820 0.108 0.000 1.873 215 A HA -0.270 4.050 4.320 0.001 0.000 0.218 215 A C 2.443 180.133 177.584 0.176 0.000 1.193 215 A CA 2.166 54.273 52.037 0.118 0.000 0.629 215 A CB -0.758 18.276 19.000 0.057 0.000 0.826 215 A HN 0.424 nan 8.150 nan 0.000 0.447 216 K N -0.833 119.666 120.400 0.164 0.000 1.985 216 K HA -0.220 4.101 4.320 0.001 0.000 0.210 216 K C 2.078 178.829 176.600 0.252 0.000 1.047 216 K CA 1.931 58.343 56.287 0.209 0.000 0.932 216 K CB -0.815 31.775 32.500 0.150 0.000 0.716 216 K HN 0.727 nan 8.250 nan 0.000 0.439 217 H N 1.239 120.382 119.070 0.121 0.000 2.292 217 H HA -0.184 4.373 4.556 0.001 0.000 0.292 217 H C 2.236 177.646 175.328 0.138 0.000 1.100 217 H CA 2.325 58.434 56.048 0.102 0.000 1.238 217 H CB -0.414 29.389 29.762 0.068 0.000 1.355 217 H HN 0.152 nan 8.280 nan 0.000 0.484 218 L N -0.442 121.031 121.223 0.417 0.000 2.042 218 L HA -0.233 4.108 4.340 0.001 0.000 0.210 218 L C 2.751 179.858 176.870 0.394 0.000 1.076 218 L CA 1.572 56.654 54.840 0.404 0.000 0.749 218 L CB -0.735 41.535 42.059 0.353 0.000 0.893 218 L HN 0.276 nan 8.230 nan 0.000 0.432 219 Y N 1.344 121.758 120.300 0.191 0.000 2.097 219 Y HA -0.309 4.242 4.550 0.001 0.000 0.282 219 Y C 2.325 178.346 175.900 0.202 0.000 1.152 219 Y CA 1.774 59.966 58.100 0.154 0.000 1.136 219 Y CB -0.485 38.020 38.460 0.076 0.000 0.975 219 Y HN 0.232 nan 8.280 nan 0.000 0.498 220 D N -0.458 119.908 120.400 -0.058 0.000 2.123 220 D HA -0.173 4.468 4.640 0.001 0.000 0.196 220 D C 2.292 178.519 176.300 -0.120 0.000 0.992 220 D CA 1.910 55.796 54.000 -0.189 0.000 0.833 220 D CB -0.408 40.327 40.800 -0.109 0.000 0.954 220 D HN 0.400 nan 8.370 nan 0.000 0.455 221 S N -0.342 115.340 115.700 -0.030 0.000 2.423 221 S HA -0.144 4.327 4.470 0.001 0.000 0.231 221 S C 1.783 176.503 174.600 0.201 0.000 1.014 221 S CA 0.319 58.543 58.200 0.040 0.000 0.965 221 S CB -0.321 62.904 63.200 0.042 0.000 0.785 221 S HN 0.390 nan 8.310 nan 0.000 0.495 222 Y N 2.318 122.703 120.300 0.143 0.000 2.184 222 Y HA -0.059 4.492 4.550 0.001 0.000 0.290 222 Y C 1.937 177.843 175.900 0.010 0.000 1.129 222 Y CA 1.130 59.286 58.100 0.093 0.000 1.144 222 Y CB -0.303 38.236 38.460 0.131 0.000 0.995 222 Y HN 0.071 nan 8.280 nan 0.000 0.513 223 I N 0.957 121.537 120.570 0.018 0.000 2.179 223 I HA -0.269 3.902 4.170 0.001 0.000 0.242 223 I C 1.907 177.938 176.117 -0.144 0.000 1.088 223 I CA 1.513 62.749 61.300 -0.106 0.000 1.357 223 I CB -1.129 36.736 38.000 -0.224 0.000 1.051 223 I HN 0.265 nan 8.210 nan 0.000 0.409 224 K N 0.141 120.457 120.400 -0.140 0.000 2.365 224 K HA 0.038 4.359 4.320 0.001 0.000 0.199 224 K C 2.045 178.527 176.600 -0.197 0.000 1.045 224 K CA 0.566 56.771 56.287 -0.136 0.000 0.962 224 K CB -0.330 32.104 32.500 -0.110 0.000 0.759 224 K HN 0.198 nan 8.250 nan 0.000 0.469 225 S N -0.164 115.346 115.700 -0.316 0.000 2.483 225 S HA 0.182 4.653 4.470 0.001 0.000 0.221 225 S C -0.116 173.990 174.600 -0.824 0.000 1.030 225 S CA -0.064 57.793 58.200 -0.572 0.000 0.925 225 S CB 0.147 62.911 63.200 -0.726 0.000 0.795 225 S HN 0.102 nan 8.310 nan 0.000 0.511 226 F N 1.614 121.377 119.950 -0.312 0.000 2.403 226 F HA 0.429 4.956 4.527 0.001 0.000 0.355 226 F C -1.840 173.829 175.800 -0.217 0.000 1.119 226 F CA -2.563 55.243 58.000 -0.325 0.000 1.007 226 F CB 0.981 39.636 39.000 -0.575 0.000 1.194 226 F HN -0.079 nan 8.300 nan 0.000 0.443 227 P HA -0.188 nan 4.420 nan 0.000 0.211 227 P C 0.333 177.656 177.300 0.038 0.000 1.181 227 P CA 1.195 64.307 63.100 0.019 0.000 0.929 227 P CB 0.324 32.042 31.700 0.030 0.000 0.789 228 L N 0.446 121.699 121.223 0.051 0.000 2.363 228 L HA 0.133 4.473 4.340 0.001 0.000 0.286 228 L C 0.850 177.747 176.870 0.046 0.000 1.106 228 L CA -0.533 54.338 54.840 0.051 0.000 0.859 228 L CB 0.024 42.113 42.059 0.050 0.000 1.223 228 L HN 0.151 nan 8.230 nan 0.000 0.446 229 T N -0.410 114.190 114.554 0.078 0.000 2.788 229 T HA 0.131 4.481 4.350 0.001 0.000 0.280 229 T C 0.990 175.777 174.700 0.145 0.000 0.984 229 T CA -0.615 61.571 62.100 0.143 0.000 0.972 229 T CB 1.539 70.536 68.868 0.214 0.000 1.039 229 T HN 0.526 nan 8.240 nan 0.000 0.530 230 K N -0.164 120.351 120.400 0.191 0.000 2.116 230 K HA 0.058 4.379 4.320 0.001 0.000 0.203 230 K C 2.445 179.114 176.600 0.115 0.000 1.052 230 K CA 0.862 57.232 56.287 0.138 0.000 0.952 230 K CB -0.739 31.841 32.500 0.135 0.000 0.729 230 K HN 0.703 nan 8.250 nan 0.000 0.446 231 A N 1.871 124.768 122.820 0.128 0.000 1.908 231 A HA -0.225 4.096 4.320 0.001 0.000 0.218 231 A C 2.022 179.660 177.584 0.089 0.000 1.181 231 A CA 1.902 53.999 52.037 0.100 0.000 0.627 231 A CB -0.422 18.646 19.000 0.113 0.000 0.818 231 A HN 0.376 nan 8.150 nan 0.000 0.445 232 K N -0.408 120.051 120.400 0.098 0.000 1.967 232 K HA -0.008 4.313 4.320 0.001 0.000 0.212 232 K C 2.216 178.863 176.600 0.080 0.000 1.044 232 K CA 1.385 57.721 56.287 0.083 0.000 0.942 232 K CB -0.507 32.042 32.500 0.081 0.000 0.726 232 K HN 0.272 nan 8.250 nan 0.000 0.440 233 A N 1.847 124.719 122.820 0.087 0.000 1.896 233 A HA -0.262 4.058 4.320 0.001 0.000 0.220 233 A C 2.170 179.808 177.584 0.090 0.000 1.206 233 A CA 1.980 54.072 52.037 0.092 0.000 0.647 233 A CB -0.791 18.265 19.000 0.093 0.000 0.828 233 A HN 0.340 nan 8.150 nan 0.000 0.455 234 R N -0.673 119.875 120.500 0.081 0.000 2.103 234 R HA -0.171 4.169 4.340 0.001 0.000 0.242 234 R C 2.448 178.781 176.300 0.055 0.000 1.142 234 R CA 1.592 57.733 56.100 0.069 0.000 0.960 234 R CB -1.255 29.080 30.300 0.058 0.000 0.858 234 R HN 0.596 nan 8.270 nan 0.000 0.439 235 A N 0.887 123.739 122.820 0.053 0.000 1.902 235 A HA -0.106 4.215 4.320 0.001 0.000 0.217 235 A C 2.307 179.913 177.584 0.036 0.000 1.181 235 A CA 1.217 53.278 52.037 0.040 0.000 0.623 235 A CB -0.452 18.573 19.000 0.042 0.000 0.818 235 A HN 0.233 nan 8.150 nan 0.000 0.443 236 I N -0.543 120.057 120.570 0.050 0.000 2.394 236 I HA -0.138 4.033 4.170 0.001 0.000 0.251 236 I C 1.652 177.790 176.117 0.034 0.000 1.136 236 I CA 0.296 61.625 61.300 0.049 0.000 1.425 236 I CB -0.327 37.719 38.000 0.077 0.000 1.079 236 I HN 0.272 nan 8.210 nan 0.000 0.425 237 L N -0.062 121.194 121.223 0.056 0.000 2.638 237 L HA -0.039 4.302 4.340 0.001 0.000 0.158 237 L C 2.450 179.311 176.870 -0.015 0.000 1.081 237 L CA 0.758 55.627 54.840 0.048 0.000 1.434 237 L CB -0.330 41.800 42.059 0.118 0.000 2.076 237 L HN 0.217 nan 8.230 nan 0.000 0.470 238 T N -1.604 112.948 114.554 -0.002 0.000 2.792 238 T HA -0.150 4.201 4.350 0.001 0.000 0.268 238 T C 1.001 175.690 174.700 -0.019 0.000 1.059 238 T CA 0.667 62.753 62.100 -0.022 0.000 1.136 238 T CB -1.346 67.527 68.868 0.008 0.000 0.846 238 T HN 0.620 nan 8.240 nan 0.000 0.489 239 G N 0.547 109.347 108.800 -0.001 0.000 2.750 239 G HA2 0.312 4.273 3.960 0.001 0.000 0.250 239 G HA3 0.312 4.273 3.960 0.001 0.000 0.250 239 G C 0.474 175.368 174.900 -0.011 0.000 1.230 239 G CA -0.105 44.995 45.100 0.000 0.000 0.883 239 G HN 0.470 nan 8.290 nan 0.000 0.573 240 K N -1.099 119.297 120.400 -0.007 0.000 2.315 240 K HA 0.068 4.389 4.320 0.001 0.000 0.215 240 K C 0.966 177.564 176.600 -0.003 0.000 1.047 240 K CA 0.824 57.104 56.287 -0.011 0.000 1.020 240 K CB -0.247 32.247 32.500 -0.010 0.000 1.211 240 K HN 0.441 nan 8.250 nan 0.000 0.462 241 T N 1.221 115.777 114.554 0.003 0.000 3.473 241 T HA -0.175 4.176 4.350 0.001 0.000 0.403 241 T C -0.242 174.463 174.700 0.009 0.000 0.768 241 T CA 1.056 63.162 62.100 0.009 0.000 2.009 241 T CB -1.785 67.093 68.868 0.017 0.000 1.715 241 T HN 0.492 nan 8.240 nan 0.000 0.666 242 T N 2.114 116.670 114.554 0.003 0.000 2.794 242 T HA 0.442 4.792 4.350 0.001 0.000 0.296 242 T C 0.566 175.271 174.700 0.008 0.000 0.949 242 T CA 0.189 62.291 62.100 0.002 0.000 1.101 242 T CB 0.370 69.234 68.868 -0.006 0.000 0.905 242 T HN 0.623 nan 8.240 nan 0.000 0.516 243 D N 3.281 123.689 120.400 0.014 0.000 2.715 243 D HA -0.024 4.617 4.640 0.001 0.000 0.418 243 D C -0.076 176.238 176.300 0.023 0.000 1.290 243 D CA -0.356 53.654 54.000 0.017 0.000 1.005 243 D CB -0.579 40.232 40.800 0.018 0.000 1.631 243 D HN 0.726 nan 8.370 nan 0.000 0.375 244 K N 0.078 120.494 120.400 0.027 0.000 3.258 244 K HA 0.118 4.439 4.320 0.001 0.000 0.166 244 K C -0.685 175.942 176.600 0.044 0.000 1.376 244 K CA -0.407 55.903 56.287 0.037 0.000 0.690 244 K CB -0.195 32.329 32.500 0.040 0.000 1.095 244 K HN -0.054 nan 8.250 nan 0.000 0.437 245 S N 2.890 118.612 115.700 0.035 0.000 2.571 245 S HA 0.078 4.549 4.470 0.001 0.000 0.298 245 S C -1.339 173.302 174.600 0.068 0.000 1.280 245 S CA -0.397 57.822 58.200 0.032 0.000 1.052 245 S CB 0.187 63.394 63.200 0.011 0.000 0.799 245 S HN 0.499 nan 8.310 nan 0.000 0.501 246 P HA 0.222 nan 4.420 nan 0.000 0.276 246 P C -0.865 176.541 177.300 0.176 0.000 1.244 246 P CA -0.576 62.608 63.100 0.141 0.000 0.801 246 P CB 0.364 32.154 31.700 0.151 0.000 1.006 247 F N 2.572 122.576 119.950 0.090 0.000 2.434 247 F HA 0.165 4.693 4.527 0.001 0.000 0.358 247 F C 0.041 175.927 175.800 0.143 0.000 1.136 247 F CA -0.330 57.725 58.000 0.092 0.000 1.157 247 F CB 0.099 39.138 39.000 0.064 0.000 1.167 247 F HN -0.011 nan 8.300 nan 0.000 0.539 248 V N 7.382 127.155 119.914 -0.234 0.000 2.963 248 V HA 0.074 4.195 4.120 0.001 0.000 0.306 248 V C 0.483 176.501 176.094 -0.128 0.000 1.077 248 V CA -0.125 62.170 62.300 -0.008 0.000 1.124 248 V CB 1.054 32.913 31.823 0.060 0.000 0.987 248 V HN 0.532 nan 8.190 nan 0.000 0.487 249 I N 4.461 125.081 120.570 0.084 0.000 2.476 249 I HA 0.286 4.457 4.170 0.001 0.000 0.281 249 I C -0.204 175.856 176.117 -0.096 0.000 1.040 249 I CA -0.307 60.927 61.300 -0.110 0.000 1.094 249 I CB 1.158 39.152 38.000 -0.009 0.000 1.219 249 I HN 0.855 nan 8.210 nan 0.000 0.450 250 Y N 2.140 122.297 120.300 -0.237 0.000 2.423 250 Y HA 0.492 5.043 4.550 0.001 0.000 0.257 250 Y C -0.003 175.692 175.900 -0.342 0.000 1.087 250 Y CA -0.526 57.471 58.100 -0.172 0.000 1.258 250 Y CB 0.543 38.963 38.460 -0.067 0.000 1.237 250 Y HN 0.215 nan 8.280 nan 0.000 0.517 251 D N -0.100 119.672 120.400 -1.046 0.000 2.559 251 D HA 0.186 4.826 4.640 0.001 0.000 0.250 251 D C 0.263 176.065 176.300 -0.831 0.000 1.135 251 D CA -0.613 52.947 54.000 -0.733 0.000 0.955 251 D CB 2.058 42.633 40.800 -0.375 0.000 1.442 251 D HN 0.006 nan 8.370 nan 0.000 0.471 252 M N 0.651 120.021 119.600 -0.383 0.000 2.346 252 M HA -0.076 4.404 4.480 0.001 0.000 0.263 252 M C 1.281 177.468 176.300 -0.189 0.000 1.064 252 M CA 1.673 56.865 55.300 -0.179 0.000 1.083 252 M CB -0.531 32.076 32.600 0.011 0.000 1.399 252 M HN 0.337 nan 8.290 nan 0.000 0.435 253 N N -1.668 116.896 118.700 -0.226 0.000 2.333 253 N HA -0.051 4.689 4.740 0.001 0.000 0.178 253 N C 1.397 176.786 175.510 -0.202 0.000 1.018 253 N CA 1.006 53.961 53.050 -0.158 0.000 0.882 253 N CB 0.122 38.541 38.487 -0.112 0.000 0.984 253 N HN 0.268 nan 8.380 nan 0.000 0.434 254 S N 1.279 116.721 115.700 -0.430 0.000 2.368 254 S HA -0.122 4.349 4.470 0.001 0.000 0.225 254 S C 1.850 176.353 174.600 -0.163 0.000 1.030 254 S CA 0.808 58.731 58.200 -0.461 0.000 0.999 254 S CB -0.285 62.259 63.200 -1.094 0.000 0.844 254 S HN 0.228 nan 8.310 nan 0.000 0.459 255 L N 1.515 122.575 121.223 -0.273 0.000 2.023 255 L HA 0.071 4.412 4.340 0.001 0.000 0.205 255 L C 2.238 179.093 176.870 -0.024 0.000 1.073 255 L CA 1.699 56.479 54.840 -0.101 0.000 0.745 255 L CB -0.757 41.251 42.059 -0.085 0.000 0.900 255 L HN 0.157 nan 8.230 nan 0.000 0.435 256 M N -0.643 118.931 119.600 -0.043 0.000 2.088 256 M HA -0.279 4.202 4.480 0.001 0.000 0.256 256 M C 2.184 178.479 176.300 -0.009 0.000 1.071 256 M CA 2.089 57.380 55.300 -0.015 0.000 1.097 256 M CB -0.930 31.657 32.600 -0.022 0.000 1.315 256 M HN 0.338 nan 8.290 nan 0.000 0.406 257 M N -1.237 118.365 119.600 0.003 0.000 2.691 257 M HA 0.025 4.506 4.480 0.001 0.000 0.227 257 M C 1.555 177.833 176.300 -0.038 0.000 1.120 257 M CA 0.435 55.745 55.300 0.018 0.000 1.034 257 M CB -0.414 32.230 32.600 0.073 0.000 1.675 257 M HN 0.326 nan 8.290 nan 0.000 0.514 258 G N -0.580 108.192 108.800 -0.046 0.000 2.759 258 G HA2 -0.007 3.953 3.960 0.001 0.000 0.197 258 G HA3 -0.007 3.953 3.960 0.001 0.000 0.197 258 G C 1.020 175.834 174.900 -0.142 0.000 1.067 258 G CA -0.249 44.721 45.100 -0.217 0.000 0.742 258 G HN 0.422 nan 8.290 nan 0.000 0.651 259 E N 0.505 120.682 120.200 -0.038 0.000 2.533 259 E HA -0.073 4.278 4.350 0.001 0.000 0.201 259 E C 1.084 177.704 176.600 0.034 0.000 1.097 259 E CA 0.543 56.962 56.400 0.031 0.000 0.887 259 E CB 0.131 29.877 29.700 0.076 0.000 0.855 259 E HN 0.427 nan 8.360 nan 0.000 0.540 260 D N -0.462 119.915 120.400 -0.038 0.000 2.461 260 D HA 0.035 4.676 4.640 0.001 0.000 0.266 260 D C 0.917 177.171 176.300 -0.078 0.000 1.085 260 D CA 0.224 54.199 54.000 -0.042 0.000 0.887 260 D CB 0.451 41.227 40.800 -0.040 0.000 1.309 260 D HN 0.010 nan 8.370 nan 0.000 0.498 261 K N 0.223 120.530 120.400 -0.155 0.000 2.397 261 K HA 0.197 4.517 4.320 0.001 0.000 0.202 261 K C 0.087 176.570 176.600 -0.196 0.000 1.022 261 K CA -0.255 55.916 56.287 -0.193 0.000 1.141 261 K CB 1.468 33.793 32.500 -0.291 0.000 0.857 261 K HN 0.072 nan 8.250 nan 0.000 0.514 262 I N 0.413 120.902 120.570 -0.135 0.000 2.693 262 I HA 0.111 4.281 4.170 0.001 0.000 0.303 262 I C -0.045 176.082 176.117 0.017 0.000 1.025 262 I CA -0.956 60.302 61.300 -0.071 0.000 1.086 262 I CB 1.743 39.704 38.000 -0.066 0.000 1.268 262 I HN -0.305 nan 8.210 nan 0.000 0.440 263 K N 5.311 125.732 120.400 0.036 0.000 3.245 263 K HA 0.115 4.436 4.320 0.001 0.000 0.285 263 K C -1.019 175.645 176.600 0.107 0.000 1.156 263 K CA 0.175 56.492 56.287 0.050 0.000 1.162 263 K CB -0.902 31.623 32.500 0.042 0.000 1.365 263 K HN 0.359 nan 8.250 nan 0.000 0.316 264 F N 1.783 121.690 119.950 -0.072 0.000 2.385 264 F HA 0.308 4.835 4.527 0.001 0.000 0.336 264 F C -0.208 175.514 175.800 -0.130 0.000 1.100 264 F CA -1.143 56.794 58.000 -0.105 0.000 1.116 264 F CB 0.868 39.817 39.000 -0.084 0.000 1.166 264 F HN 0.116 nan 8.300 nan 0.000 0.511 265 K N 5.294 125.114 120.400 -0.967 0.000 2.530 265 K HA 0.392 4.712 4.320 0.001 0.000 0.230 265 K C -1.131 174.832 176.600 -1.062 0.000 1.002 265 K CA -0.528 55.264 56.287 -0.825 0.000 1.014 265 K CB 1.749 33.972 32.500 -0.462 0.000 1.286 265 K HN 0.902 nan 8.250 nan 0.000 0.480 266 H N 1.959 120.458 119.070 -0.951 0.000 3.847 266 H HA 0.341 4.898 4.556 0.001 0.000 0.111 266 H C -1.336 173.823 175.328 -0.281 0.000 1.271 266 H CA -0.020 55.670 56.048 -0.597 0.000 1.085 266 H CB 0.345 29.692 29.762 -0.690 0.000 0.892 266 H HN 0.507 nan 8.280 nan 0.000 0.181 267 I N 2.169 122.518 120.570 -0.367 0.000 2.769 267 I HA 0.468 4.639 4.170 0.001 0.000 0.298 267 I C -0.667 175.419 176.117 -0.052 0.000 1.128 267 I CA -0.487 60.655 61.300 -0.264 0.000 1.031 267 I CB 2.130 39.935 38.000 -0.325 0.000 1.235 267 I HN 0.636 nan 8.210 nan 0.000 0.423 268 T N 3.435 117.956 114.554 -0.056 0.000 2.913 268 T HA 0.483 4.834 4.350 0.001 0.000 0.287 268 T C -2.558 172.147 174.700 0.009 0.000 1.008 268 T CA -1.690 60.404 62.100 -0.011 0.000 1.067 268 T CB 0.995 69.845 68.868 -0.030 0.000 0.996 268 T HN 0.398 nan 8.240 nan 0.000 0.513 269 P HA 0.274 nan 4.420 nan 0.000 0.264 269 P C -1.052 176.251 177.300 0.006 0.000 1.229 269 P CA -0.092 63.020 63.100 0.020 0.000 0.780 269 P CB 0.067 31.775 31.700 0.014 0.000 0.808 270 L N 3.454 124.682 121.223 0.008 0.000 2.555 270 L HA 0.293 4.634 4.340 0.001 0.000 0.264 270 L C -0.182 176.693 176.870 0.008 0.000 0.972 270 L CA -0.438 54.403 54.840 0.002 0.000 0.876 270 L CB 2.375 44.430 42.059 -0.006 0.000 1.216 270 L HN 0.217 nan 8.230 nan 0.000 0.415 271 Q N 4.615 124.420 119.800 0.009 0.000 2.674 271 Q HA 0.342 4.683 4.340 0.001 0.000 0.249 271 Q C -1.086 174.920 176.000 0.011 0.000 1.011 271 Q CA -0.168 55.643 55.803 0.013 0.000 0.734 271 Q CB 0.762 29.512 28.738 0.019 0.000 1.201 271 Q HN 0.519 nan 8.270 nan 0.000 0.498 272 E N 2.959 123.165 120.200 0.009 0.000 2.762 272 E HA 0.135 4.485 4.350 0.001 0.000 0.384 272 E C -0.716 175.889 176.600 0.007 0.000 1.086 272 E CA -0.395 56.010 56.400 0.008 0.000 0.769 272 E CB -0.185 29.518 29.700 0.006 0.000 1.560 272 E HN 0.385 nan 8.360 nan 0.000 0.384 273 Q N -0.532 119.274 119.800 0.010 0.000 2.494 273 Q HA -0.168 4.173 4.340 0.001 0.000 0.272 273 Q C -0.650 175.354 176.000 0.008 0.000 1.145 273 Q CA 1.461 57.270 55.803 0.010 0.000 0.943 273 Q CB -2.219 26.524 28.738 0.008 0.000 1.338 273 Q HN 0.491 nan 8.270 nan 0.000 0.492 274 S N 0.020 115.724 115.700 0.007 0.000 2.461 274 S HA 0.567 5.037 4.470 0.001 0.000 0.216 274 S C -1.154 173.449 174.600 0.006 0.000 1.201 274 S CA -0.125 58.077 58.200 0.004 0.000 1.171 274 S CB 0.420 63.619 63.200 -0.002 0.000 1.169 274 S HN 0.367 nan 8.310 nan 0.000 0.456 275 K N 1.873 122.280 120.400 0.012 0.000 7.484 275 K HA -0.137 4.184 4.320 0.001 0.000 0.590 275 K C -0.762 175.847 176.600 0.015 0.000 2.588 275 K CA 0.741 57.038 56.287 0.017 0.000 2.018 275 K CB -0.108 32.400 32.500 0.013 0.000 2.133 275 K HN 0.571 nan 8.250 nan 0.000 0.239 276 E N 2.198 122.405 120.200 0.011 0.000 2.314 276 E HA 0.207 4.558 4.350 0.001 0.000 0.262 276 E C 0.992 177.581 176.600 -0.018 0.000 1.093 276 E CA 0.013 56.411 56.400 -0.004 0.000 0.908 276 E CB 0.854 30.545 29.700 -0.015 0.000 1.091 276 E HN 0.337 nan 8.360 nan 0.000 0.425 277 V N 0.962 120.866 119.914 -0.016 0.000 2.323 277 V HA -0.208 3.913 4.120 0.001 0.000 0.244 277 V C 2.052 178.093 176.094 -0.089 0.000 1.041 277 V CA 2.278 64.576 62.300 -0.003 0.000 1.025 277 V CB -0.771 31.086 31.823 0.057 0.000 0.656 277 V HN 0.761 nan 8.190 nan 0.000 0.451 278 A N -0.078 122.623 122.820 -0.197 0.000 1.933 278 A HA -0.155 4.166 4.320 0.001 0.000 0.218 278 A C 2.205 179.371 177.584 -0.698 0.000 1.175 278 A CA 1.780 53.541 52.037 -0.460 0.000 0.628 278 A CB -0.522 18.165 19.000 -0.522 0.000 0.814 278 A HN 0.490 nan 8.150 nan 0.000 0.444 279 I N -1.084 119.193 120.570 -0.488 0.000 2.179 279 I HA -0.258 3.912 4.170 0.001 0.000 0.242 279 I C 2.757 178.839 176.117 -0.058 0.000 1.088 279 I CA 1.460 62.582 61.300 -0.297 0.000 1.357 279 I CB -0.326 37.634 38.000 -0.066 0.000 1.051 279 I HN 0.282 nan 8.210 nan 0.000 0.409 280 R N 0.473 120.975 120.500 0.003 0.000 2.152 280 R HA -0.090 4.251 4.340 0.001 0.000 0.232 280 R C 2.210 178.568 176.300 0.097 0.000 1.117 280 R CA 1.187 57.367 56.100 0.133 0.000 0.981 280 R CB -0.170 30.210 30.300 0.134 0.000 0.870 280 R HN 0.395 nan 8.270 nan 0.000 0.451 281 I N -0.453 120.110 120.570 -0.011 0.000 2.333 281 I HA -0.221 3.949 4.170 0.001 0.000 0.246 281 I C 2.034 178.157 176.117 0.011 0.000 1.106 281 I CA 0.801 62.089 61.300 -0.020 0.000 1.411 281 I CB -0.246 37.727 38.000 -0.046 0.000 1.082 281 I HN 0.088 nan 8.210 nan 0.000 0.420 282 F N 2.369 122.210 119.950 -0.182 0.000 2.051 282 F HA -0.261 4.267 4.527 0.001 0.000 0.296 282 F C 2.563 178.339 175.800 -0.039 0.000 1.122 282 F CA 1.735 59.679 58.000 -0.092 0.000 1.201 282 F CB -0.700 38.200 39.000 -0.168 0.000 0.978 282 F HN 0.036 nan 8.300 nan 0.000 0.472 283 Q N 0.001 119.661 119.800 -0.232 0.000 2.308 283 Q HA -0.162 4.179 4.340 0.001 0.000 0.209 283 Q C 2.397 178.169 176.000 -0.381 0.000 0.985 283 Q CA 1.107 56.678 55.803 -0.387 0.000 0.881 283 Q CB -0.789 27.875 28.738 -0.123 0.000 0.917 283 Q HN 0.649 nan 8.270 nan 0.000 0.443 284 G N 0.174 108.871 108.800 -0.173 0.000 2.402 284 G HA2 -0.247 3.714 3.960 0.001 0.000 0.216 284 G HA3 -0.247 3.714 3.960 0.001 0.000 0.216 284 G C 1.449 176.321 174.900 -0.047 0.000 1.162 284 G CA 0.697 45.781 45.100 -0.027 0.000 0.777 284 G HN 0.385 nan 8.290 nan 0.000 0.539 285 C N 0.174 119.402 119.300 -0.120 0.000 2.413 285 C HA -0.059 4.402 4.460 0.001 0.000 0.276 285 C C 3.061 177.953 174.990 -0.164 0.000 1.248 285 C CA 1.045 60.010 59.018 -0.088 0.000 1.742 285 C CB -0.537 27.207 27.740 0.006 0.000 2.017 285 C HN 0.444 nan 8.230 nan 0.000 0.481 286 Q N -0.127 119.452 119.800 -0.369 0.000 1.975 286 Q HA -0.213 4.127 4.340 0.001 0.000 0.205 286 Q C 1.993 177.821 176.000 -0.287 0.000 0.990 286 Q CA 1.759 57.285 55.803 -0.461 0.000 0.845 286 Q CB -1.222 26.981 28.738 -0.892 0.000 0.913 286 Q HN 0.741 nan 8.270 nan 0.000 0.420 287 F N 2.098 121.818 119.950 -0.384 0.000 2.063 287 F HA -0.316 4.211 4.527 0.001 0.000 0.298 287 F C 2.551 178.341 175.800 -0.017 0.000 1.109 287 F CA 2.227 60.176 58.000 -0.085 0.000 1.212 287 F CB -0.203 38.762 39.000 -0.059 0.000 0.973 287 F HN 0.030 nan 8.300 nan 0.000 0.480 288 R N 1.085 121.765 120.500 0.300 0.000 2.081 288 R HA -0.124 4.217 4.340 0.001 0.000 0.235 288 R C 2.444 178.740 176.300 -0.007 0.000 1.131 288 R CA 2.068 58.282 56.100 0.191 0.000 0.960 288 R CB -1.306 29.095 30.300 0.168 0.000 0.856 288 R HN 0.504 nan 8.270 nan 0.000 0.436 289 S N -0.586 115.073 115.700 -0.069 0.000 2.348 289 S HA -0.117 4.354 4.470 0.001 0.000 0.221 289 S C 2.127 176.650 174.600 -0.128 0.000 1.033 289 S CA 1.392 59.511 58.200 -0.134 0.000 1.010 289 S CB -1.002 62.091 63.200 -0.178 0.000 0.891 289 S HN 0.086 nan 8.310 nan 0.000 0.442 290 V N 2.714 122.559 119.914 -0.115 0.000 2.453 290 V HA -0.229 3.891 4.120 0.001 0.000 0.252 290 V C 2.796 178.806 176.094 -0.141 0.000 1.068 290 V CA 2.261 64.501 62.300 -0.101 0.000 1.070 290 V CB -0.941 30.855 31.823 -0.046 0.000 0.664 290 V HN 0.571 nan 8.190 nan 0.000 0.461 291 E N 0.068 120.164 120.200 -0.174 0.000 2.015 291 E HA -0.198 4.152 4.350 0.001 0.000 0.191 291 E C 2.422 178.982 176.600 -0.068 0.000 0.991 291 E CA 1.263 57.578 56.400 -0.140 0.000 0.802 291 E CB -0.405 29.239 29.700 -0.094 0.000 0.759 291 E HN 0.587 nan 8.360 nan 0.000 0.447 292 A N 1.304 124.097 122.820 -0.046 0.000 1.903 292 A HA -0.228 4.092 4.320 0.001 0.000 0.219 292 A C 2.556 180.137 177.584 -0.005 0.000 1.191 292 A CA 1.815 53.850 52.037 -0.004 0.000 0.638 292 A CB -1.077 17.889 19.000 -0.057 0.000 0.823 292 A HN 0.151 nan 8.150 nan 0.000 0.451 293 V N -0.572 119.306 119.914 -0.061 0.000 2.453 293 V HA -0.309 3.812 4.120 0.001 0.000 0.252 293 V C 2.713 178.788 176.094 -0.032 0.000 1.068 293 V CA 2.448 64.714 62.300 -0.056 0.000 1.070 293 V CB -0.730 31.044 31.823 -0.081 0.000 0.664 293 V HN 0.629 nan 8.190 nan 0.000 0.461 294 Q N -0.298 119.475 119.800 -0.046 0.000 2.137 294 Q HA -0.106 4.234 4.340 0.001 0.000 0.198 294 Q C 2.213 178.180 176.000 -0.054 0.000 0.960 294 Q CA 1.394 57.167 55.803 -0.049 0.000 0.847 294 Q CB -0.157 28.541 28.738 -0.067 0.000 0.915 294 Q HN 0.724 nan 8.270 nan 0.000 0.448 295 E N -0.282 119.887 120.200 -0.052 0.000 2.047 295 E HA -0.140 4.210 4.350 0.001 0.000 0.191 295 E C 1.913 178.438 176.600 -0.125 0.000 0.987 295 E CA 1.120 57.436 56.400 -0.140 0.000 0.799 295 E CB -0.140 29.496 29.700 -0.107 0.000 0.752 295 E HN 0.376 nan 8.360 nan 0.000 0.449 296 I N 1.288 121.907 120.570 0.081 0.000 2.286 296 I HA -0.224 3.946 4.170 0.001 0.000 0.248 296 I C 2.313 178.487 176.117 0.094 0.000 1.115 296 I CA 1.068 62.486 61.300 0.195 0.000 1.392 296 I CB -0.400 37.704 38.000 0.173 0.000 1.065 296 I HN 0.080 nan 8.210 nan 0.000 0.418 297 T N -0.196 114.369 114.554 0.018 0.000 2.821 297 T HA -0.173 4.178 4.350 0.001 0.000 0.267 297 T C 1.860 176.544 174.700 -0.028 0.000 1.046 297 T CA 1.069 63.164 62.100 -0.007 0.000 1.139 297 T CB -0.162 68.711 68.868 0.008 0.000 0.871 297 T HN 0.356 nan 8.240 nan 0.000 0.454 298 E N -0.077 120.100 120.200 -0.038 0.000 2.208 298 E HA -0.106 4.245 4.350 0.001 0.000 0.193 298 E C 1.848 178.414 176.600 -0.057 0.000 0.988 298 E CA 0.677 57.044 56.400 -0.055 0.000 0.828 298 E CB -0.069 29.575 29.700 -0.093 0.000 0.763 298 E HN 0.602 nan 8.360 nan 0.000 0.478 299 Y N 0.864 121.056 120.300 -0.179 0.000 2.153 299 Y HA -0.044 4.506 4.550 0.001 0.000 0.289 299 Y C 2.165 177.990 175.900 -0.124 0.000 1.127 299 Y CA 1.619 59.630 58.100 -0.148 0.000 1.131 299 Y CB -0.713 37.685 38.460 -0.102 0.000 0.995 299 Y HN 0.030 nan 8.280 nan 0.000 0.505 300 A N 0.726 123.341 122.820 -0.342 0.000 1.948 300 A HA -0.260 4.061 4.320 0.001 0.000 0.220 300 A C 2.169 179.361 177.584 -0.654 0.000 1.177 300 A CA 2.116 53.718 52.037 -0.725 0.000 0.636 300 A CB -0.705 17.718 19.000 -0.963 0.000 0.815 300 A HN 0.555 nan 8.150 nan 0.000 0.449 301 K N 0.169 120.406 120.400 -0.272 0.000 2.442 301 K HA -0.084 4.237 4.320 0.001 0.000 0.198 301 K C 1.864 178.458 176.600 -0.010 0.000 1.044 301 K CA 1.256 57.550 56.287 0.012 0.000 0.948 301 K CB -0.116 32.415 32.500 0.052 0.000 0.762 301 K HN 0.678 nan 8.250 nan 0.000 0.472 302 S N 0.079 115.700 115.700 -0.131 0.000 2.556 302 S HA 0.135 4.605 4.470 0.001 0.000 0.216 302 S C 0.614 175.223 174.600 0.015 0.000 0.970 302 S CA -0.460 57.730 58.200 -0.016 0.000 0.912 302 S CB -0.102 63.082 63.200 -0.027 0.000 0.790 302 S HN 0.063 nan 8.310 nan 0.000 0.504 303 I N 3.221 123.708 120.570 -0.138 0.000 2.452 303 I HA 0.266 4.436 4.170 0.001 0.000 0.287 303 I C -2.454 173.660 176.117 -0.005 0.000 1.079 303 I CA -2.433 58.807 61.300 -0.100 0.000 1.387 303 I CB 0.604 38.506 38.000 -0.162 0.000 1.404 303 I HN -0.035 nan 8.210 nan 0.000 0.522 304 P HA -0.049 nan 4.420 nan 0.000 0.253 304 P C 0.824 178.127 177.300 0.006 0.000 1.170 304 P CA 0.970 64.030 63.100 -0.067 0.000 0.806 304 P CB 0.225 31.840 31.700 -0.141 0.000 0.775 305 G N 2.975 111.793 108.800 0.031 0.000 2.436 305 G HA2 -0.338 3.623 3.960 0.001 0.000 0.204 305 G HA3 -0.338 3.623 3.960 0.001 0.000 0.204 305 G C 0.904 175.834 174.900 0.051 0.000 1.026 305 G CA 0.033 45.153 45.100 0.033 0.000 0.658 305 G HN 0.432 nan 8.290 nan 0.000 0.499 306 F N 2.556 122.487 119.950 -0.032 0.000 2.063 306 F HA -0.176 4.352 4.527 0.001 0.000 0.298 306 F C 2.905 178.694 175.800 -0.018 0.000 1.109 306 F CA 3.788 61.773 58.000 -0.025 0.000 1.212 306 F CB -0.392 38.586 39.000 -0.037 0.000 0.973 306 F HN 0.558 nan 8.300 nan 0.000 0.480 307 V N -1.753 118.178 119.914 0.029 0.000 2.759 307 V HA -0.221 3.900 4.120 0.001 0.000 0.256 307 V C 1.415 177.444 176.094 -0.109 0.000 1.080 307 V CA 2.267 64.536 62.300 -0.051 0.000 1.101 307 V CB -1.378 30.472 31.823 0.045 0.000 0.698 307 V HN 0.450 nan 8.190 nan 0.000 0.477 308 N N 0.299 118.945 118.700 -0.090 0.000 2.461 308 N HA 0.279 5.020 4.740 0.001 0.000 0.188 308 N C 0.397 175.842 175.510 -0.109 0.000 1.134 308 N CA -0.068 52.936 53.050 -0.078 0.000 0.878 308 N CB -0.061 38.400 38.487 -0.043 0.000 0.972 308 N HN 0.467 nan 8.380 nan 0.000 0.456 309 L N 0.470 121.580 121.223 -0.188 0.000 2.466 309 L HA 0.096 4.437 4.340 0.001 0.000 0.257 309 L C 0.575 177.343 176.870 -0.170 0.000 1.189 309 L CA -0.705 54.020 54.840 -0.192 0.000 0.813 309 L CB 0.286 42.164 42.059 -0.301 0.000 1.118 309 L HN 0.121 nan 8.230 nan 0.000 0.471 310 D N 0.987 121.313 120.400 -0.124 0.000 2.472 310 D HA -0.008 4.632 4.640 0.001 0.000 0.248 310 D C 1.088 177.323 176.300 -0.109 0.000 1.174 310 D CA 0.255 54.200 54.000 -0.092 0.000 0.883 310 D CB 0.833 41.597 40.800 -0.061 0.000 1.149 310 D HN 0.370 nan 8.370 nan 0.000 0.488 311 L N 3.852 125.020 121.223 -0.091 0.000 2.030 311 L HA -0.338 4.003 4.340 0.001 0.000 0.222 311 L C 2.161 178.997 176.870 -0.057 0.000 1.082 311 L CA 1.500 56.293 54.840 -0.079 0.000 0.785 311 L CB -0.577 41.453 42.059 -0.048 0.000 0.895 311 L HN 0.518 nan 8.230 nan 0.000 0.439 312 N N -0.353 118.325 118.700 -0.036 0.000 2.149 312 N HA -0.191 4.549 4.740 0.001 0.000 0.188 312 N C 1.494 176.999 175.510 -0.008 0.000 1.019 312 N CA 1.623 54.666 53.050 -0.012 0.000 0.857 312 N CB -0.403 38.081 38.487 -0.005 0.000 0.997 312 N HN 0.382 nan 8.380 nan 0.000 0.426 313 D N 1.037 121.415 120.400 -0.036 0.000 2.117 313 D HA -0.089 4.551 4.640 0.001 0.000 0.197 313 D C 2.047 178.323 176.300 -0.041 0.000 0.987 313 D CA 0.789 54.770 54.000 -0.032 0.000 0.829 313 D CB -0.132 40.630 40.800 -0.063 0.000 0.961 313 D HN 0.334 nan 8.370 nan 0.000 0.460 314 Q N 0.016 119.733 119.800 -0.139 0.000 1.975 314 Q HA -0.137 4.204 4.340 0.001 0.000 0.205 314 Q C 2.360 178.413 176.000 0.090 0.000 0.990 314 Q CA 1.312 57.007 55.803 -0.179 0.000 0.845 314 Q CB -0.203 28.336 28.738 -0.332 0.000 0.913 314 Q HN 0.144 nan 8.270 nan 0.000 0.420 315 V N 0.689 120.636 119.914 0.056 0.000 2.278 315 V HA -0.340 3.781 4.120 0.001 0.000 0.251 315 V C 2.267 178.426 176.094 0.108 0.000 1.062 315 V CA 2.315 64.664 62.300 0.082 0.000 1.038 315 V CB -1.080 30.769 31.823 0.044 0.000 0.646 315 V HN 0.482 nan 8.190 nan 0.000 0.447 316 T N 0.345 114.969 114.554 0.116 0.000 2.652 316 T HA -0.154 4.196 4.350 0.001 0.000 0.267 316 T C 1.879 176.737 174.700 0.263 0.000 1.039 316 T CA 1.750 63.965 62.100 0.193 0.000 1.153 316 T CB -0.366 68.604 68.868 0.170 0.000 0.863 316 T HN 0.324 nan 8.240 nan 0.000 0.428 317 L N 0.246 121.600 121.223 0.219 0.000 2.081 317 L HA -0.118 4.223 4.340 0.001 0.000 0.212 317 L C 2.425 179.436 176.870 0.235 0.000 1.080 317 L CA 0.752 55.739 54.840 0.244 0.000 0.754 317 L CB -0.531 41.705 42.059 0.294 0.000 0.893 317 L HN 0.227 nan 8.230 nan 0.000 0.433 318 L N 0.079 121.434 121.223 0.220 0.000 2.068 318 L HA -0.159 4.182 4.340 0.001 0.000 0.204 318 L C 2.548 179.470 176.870 0.086 0.000 1.076 318 L CA 1.637 56.563 54.840 0.144 0.000 0.753 318 L CB -0.904 41.241 42.059 0.144 0.000 0.910 318 L HN 0.185 nan 8.230 nan 0.000 0.439 319 K N -1.311 119.122 120.400 0.054 0.000 2.127 319 K HA -0.250 4.071 4.320 0.001 0.000 0.208 319 K C 1.689 178.181 176.600 -0.180 0.000 1.047 319 K CA 2.030 58.258 56.287 -0.097 0.000 0.927 319 K CB -0.207 32.171 32.500 -0.203 0.000 0.716 319 K HN 0.326 nan 8.250 nan 0.000 0.450 320 Y N -1.560 118.789 120.300 0.082 0.000 2.449 320 Y HA 0.244 4.795 4.550 0.001 0.000 0.254 320 Y C 2.044 177.990 175.900 0.077 0.000 1.140 320 Y CA 0.246 58.396 58.100 0.083 0.000 1.272 320 Y CB 0.801 39.294 38.460 0.056 0.000 1.114 320 Y HN 0.168 nan 8.280 nan 0.000 0.525 321 G N -1.030 107.881 108.800 0.184 0.000 2.656 321 G HA2 -0.064 3.896 3.960 0.001 0.000 0.211 321 G HA3 -0.064 3.896 3.960 0.001 0.000 0.211 321 G C 1.629 176.562 174.900 0.056 0.000 1.137 321 G CA 0.425 45.590 45.100 0.109 0.000 0.802 321 G HN 0.171 nan 8.290 nan 0.000 0.527 322 V N 0.927 120.862 119.914 0.035 0.000 2.278 322 V HA -0.299 3.822 4.120 0.001 0.000 0.251 322 V C 2.493 178.518 176.094 -0.114 0.000 1.062 322 V CA 2.562 64.832 62.300 -0.050 0.000 1.038 322 V CB -0.641 31.129 31.823 -0.088 0.000 0.646 322 V HN 0.492 nan 8.190 nan 0.000 0.447 323 H N -0.263 118.773 119.070 -0.058 0.000 2.290 323 H HA -0.169 4.388 4.556 0.001 0.000 0.298 323 H C 2.387 177.658 175.328 -0.095 0.000 1.087 323 H CA 2.171 58.162 56.048 -0.095 0.000 1.291 323 H CB -0.061 29.729 29.762 0.047 0.000 1.369 323 H HN 0.505 nan 8.280 nan 0.000 0.492 324 E N 0.011 120.276 120.200 0.108 0.000 2.085 324 E HA -0.171 4.179 4.350 0.001 0.000 0.194 324 E C 2.070 178.635 176.600 -0.057 0.000 0.994 324 E CA 1.165 57.575 56.400 0.017 0.000 0.801 324 E CB 0.044 29.739 29.700 -0.008 0.000 0.743 324 E HN 0.415 nan 8.360 nan 0.000 0.453 325 I N 0.922 121.450 120.570 -0.070 0.000 2.179 325 I HA -0.266 3.905 4.170 0.001 0.000 0.242 325 I C 2.448 178.477 176.117 -0.148 0.000 1.088 325 I CA 1.280 62.525 61.300 -0.092 0.000 1.357 325 I CB -0.930 37.032 38.000 -0.064 0.000 1.051 325 I HN 0.177 nan 8.210 nan 0.000 0.409 326 I N 0.225 120.656 120.570 -0.232 0.000 2.091 326 I HA -0.372 3.798 4.170 0.001 0.000 0.239 326 I C 2.674 178.583 176.117 -0.347 0.000 1.061 326 I CA 1.936 63.023 61.300 -0.354 0.000 1.317 326 I CB -0.717 36.949 38.000 -0.556 0.000 1.031 326 I HN 0.107 nan 8.210 nan 0.000 0.401 327 Y N 0.965 121.157 120.300 -0.180 0.000 2.403 327 Y HA -0.194 4.356 4.550 0.001 0.000 0.291 327 Y C 2.803 178.610 175.900 -0.154 0.000 1.143 327 Y CA 1.307 59.278 58.100 -0.215 0.000 1.257 327 Y CB -1.348 36.909 38.460 -0.338 0.000 0.984 327 Y HN 0.184 nan 8.280 nan 0.000 0.550 328 T N -0.237 114.299 114.554 -0.031 0.000 2.668 328 T HA -0.188 4.163 4.350 0.001 0.000 0.262 328 T C 2.009 176.736 174.700 0.046 0.000 1.045 328 T CA 1.566 63.651 62.100 -0.024 0.000 1.152 328 T CB -0.327 68.567 68.868 0.043 0.000 0.864 328 T HN 0.268 nan 8.240 nan 0.000 0.419 329 M N 0.573 120.166 119.600 -0.010 0.000 2.296 329 M HA 0.041 4.521 4.480 0.001 0.000 0.265 329 M C 2.280 178.571 176.300 -0.016 0.000 1.064 329 M CA 0.991 56.271 55.300 -0.034 0.000 1.109 329 M CB -0.505 31.968 32.600 -0.211 0.000 1.396 329 M HN 0.197 nan 8.290 nan 0.000 0.430 330 L N 0.149 121.355 121.223 -0.029 0.000 2.046 330 L HA -0.194 4.147 4.340 0.001 0.000 0.208 330 L C 2.683 179.570 176.870 0.029 0.000 1.077 330 L CA 1.369 56.195 54.840 -0.024 0.000 0.747 330 L CB -0.551 41.489 42.059 -0.031 0.000 0.896 330 L HN 0.293 nan 8.230 nan 0.000 0.432 331 A N -0.994 121.885 122.820 0.098 0.000 2.093 331 A HA -0.238 4.082 4.320 0.001 0.000 0.222 331 A C 2.372 180.040 177.584 0.141 0.000 1.162 331 A CA 2.133 54.256 52.037 0.144 0.000 0.655 331 A CB -0.499 18.654 19.000 0.256 0.000 0.805 331 A HN 0.512 nan 8.150 nan 0.000 0.461 332 S N -0.333 115.444 115.700 0.129 0.000 2.371 332 S HA -0.020 4.451 4.470 0.001 0.000 0.224 332 S C 1.655 176.310 174.600 0.092 0.000 1.029 332 S CA 1.349 59.617 58.200 0.113 0.000 0.978 332 S CB -0.343 62.919 63.200 0.103 0.000 0.833 332 S HN 0.581 nan 8.310 nan 0.000 0.466 333 L N 0.625 121.889 121.223 0.068 0.000 2.395 333 L HA 0.124 4.465 4.340 0.001 0.000 0.218 333 L C 0.776 177.700 176.870 0.090 0.000 1.130 333 L CA 0.359 55.243 54.840 0.074 0.000 0.826 333 L CB -0.491 41.592 42.059 0.039 0.000 0.941 333 L HN 0.268 nan 8.230 nan 0.000 0.451 334 M N 0.649 120.291 119.600 0.070 0.000 2.359 334 M HA 0.270 4.751 4.480 0.001 0.000 0.322 334 M C -0.168 176.234 176.300 0.171 0.000 1.166 334 M CA -0.127 55.229 55.300 0.094 0.000 1.067 334 M CB 1.363 33.952 32.600 -0.019 0.000 1.523 334 M HN 0.127 nan 8.290 nan 0.000 0.467 335 N N 0.234 119.089 118.700 0.259 0.000 2.774 335 N HA 0.297 5.038 4.740 0.001 0.000 0.264 335 N C -0.547 175.131 175.510 0.280 0.000 1.415 335 N CA -0.695 52.497 53.050 0.238 0.000 0.815 335 N CB 1.467 40.108 38.487 0.256 0.000 1.514 335 N HN 0.485 nan 8.380 nan 0.000 0.523 336 K N -0.439 120.076 120.400 0.192 0.000 2.218 336 K HA -0.072 4.248 4.320 0.001 0.000 0.205 336 K C 0.112 176.765 176.600 0.088 0.000 1.046 336 K CA 1.701 58.074 56.287 0.142 0.000 0.933 336 K CB -0.034 32.514 32.500 0.080 0.000 0.728 336 K HN 0.476 nan 8.250 nan 0.000 0.454 337 D N -0.738 119.760 120.400 0.163 0.000 2.433 337 D HA 0.152 4.793 4.640 0.001 0.000 0.211 337 D C 0.513 176.912 176.300 0.166 0.000 1.114 337 D CA 0.295 54.376 54.000 0.134 0.000 0.837 337 D CB 1.303 42.219 40.800 0.193 0.000 0.984 337 D HN 0.271 nan 8.370 nan 0.000 0.505 338 G N 0.143 109.064 108.800 0.202 0.000 2.321 338 G HA2 0.268 4.229 3.960 0.001 0.000 0.298 338 G HA3 0.268 4.229 3.960 0.001 0.000 0.298 338 G C -2.129 172.706 174.900 -0.108 0.000 1.385 338 G CA -0.561 44.457 45.100 -0.138 0.000 0.856 338 G HN 0.018 nan 8.290 nan 0.000 0.584 339 V N 1.024 120.774 119.914 -0.272 0.000 2.604 339 V HA 0.713 4.834 4.120 0.001 0.000 0.305 339 V C 0.276 176.265 176.094 -0.175 0.000 1.043 339 V CA -0.996 61.222 62.300 -0.138 0.000 0.888 339 V CB 1.343 33.102 31.823 -0.107 0.000 0.995 339 V HN 0.808 nan 8.190 nan 0.000 0.429 340 L N 6.230 127.472 121.223 0.031 0.000 2.490 340 L HA 0.236 4.577 4.340 0.001 0.000 0.274 340 L C -0.386 176.515 176.870 0.053 0.000 1.201 340 L CA 0.386 55.297 54.840 0.119 0.000 0.869 340 L CB 0.581 42.739 42.059 0.165 0.000 1.123 340 L HN 0.511 nan 8.230 nan 0.000 0.484 341 I N 1.643 122.256 120.570 0.072 0.000 2.740 341 I HA 0.237 4.407 4.170 0.001 0.000 0.303 341 I C 0.254 176.407 176.117 0.060 0.000 1.044 341 I CA -0.185 61.139 61.300 0.039 0.000 1.064 341 I CB 1.879 39.886 38.000 0.012 0.000 1.249 341 I HN 0.642 nan 8.210 nan 0.000 0.433 342 S N 3.913 119.640 115.700 0.044 0.000 3.430 342 S HA -0.167 4.304 4.470 0.001 0.000 0.442 342 S C 0.856 175.506 174.600 0.085 0.000 0.845 342 S CA 1.140 59.382 58.200 0.071 0.000 1.357 342 S CB -1.009 62.227 63.200 0.060 0.000 0.925 342 S HN 0.951 nan 8.310 nan 0.000 0.642 343 E N 1.052 121.303 120.200 0.085 0.000 3.313 343 E HA -0.273 4.078 4.350 0.001 0.000 0.283 343 E C 1.139 177.787 176.600 0.080 0.000 0.941 343 E CA 2.919 59.367 56.400 0.080 0.000 0.907 343 E CB -1.438 28.308 29.700 0.077 0.000 1.458 343 E HN 2.315 nan 8.360 nan 0.000 0.463 344 G N -1.876 106.979 108.800 0.091 0.000 2.179 344 G HA2 -0.307 3.653 3.960 0.001 0.000 0.220 344 G HA3 -0.307 3.653 3.960 0.001 0.000 0.220 344 G C 0.686 175.658 174.900 0.119 0.000 0.990 344 G CA 0.328 45.492 45.100 0.107 0.000 0.646 344 G HN 0.239 nan 8.290 nan 0.000 0.517 345 Q N 0.257 120.124 119.800 0.111 0.000 2.291 345 Q HA 0.183 4.524 4.340 0.001 0.000 0.205 345 Q C 1.509 177.610 176.000 0.169 0.000 0.970 345 Q CA 1.499 57.373 55.803 0.118 0.000 0.876 345 Q CB 0.122 28.915 28.738 0.091 0.000 0.935 345 Q HN 0.861 nan 8.270 nan 0.000 0.455 346 G N -0.921 107.988 108.800 0.182 0.000 3.015 346 G HA2 0.552 4.512 3.960 0.001 0.000 0.281 346 G HA3 0.552 4.512 3.960 0.001 0.000 0.281 346 G C -1.752 173.327 174.900 0.299 0.000 1.386 346 G CA -0.611 44.639 45.100 0.250 0.000 0.959 346 G HN 0.092 nan 8.290 nan 0.000 0.522 347 F N 0.698 120.721 119.950 0.121 0.000 3.164 347 F HA 0.487 5.015 4.527 0.001 0.000 0.375 347 F C -0.303 175.571 175.800 0.124 0.000 1.257 347 F CA -0.839 57.227 58.000 0.109 0.000 1.171 347 F CB 1.466 40.516 39.000 0.084 0.000 1.588 347 F HN 0.436 nan 8.300 nan 0.000 0.604 348 M N 5.886 125.401 119.600 -0.142 0.000 2.162 348 M HA 0.269 4.750 4.480 0.001 0.000 0.356 348 M C 0.311 176.500 176.300 -0.185 0.000 1.303 348 M CA -0.099 55.188 55.300 -0.021 0.000 1.116 348 M CB 0.877 33.519 32.600 0.069 0.000 1.632 348 M HN 0.736 nan 8.290 nan 0.000 0.469 349 T N 1.657 116.244 114.554 0.054 0.000 2.856 349 T HA 0.156 4.507 4.350 0.001 0.000 0.306 349 T C 0.900 175.619 174.700 0.032 0.000 1.062 349 T CA -0.418 61.719 62.100 0.063 0.000 1.083 349 T CB 0.953 69.961 68.868 0.235 0.000 0.984 349 T HN 0.932 nan 8.240 nan 0.000 0.542 350 R N 0.318 120.744 120.500 -0.123 0.000 2.119 350 R HA -0.029 4.311 4.340 0.001 0.000 0.222 350 R C 2.252 178.424 176.300 -0.215 0.000 1.088 350 R CA 1.182 57.023 56.100 -0.433 0.000 0.984 350 R CB -0.171 29.515 30.300 -1.023 0.000 0.884 350 R HN 0.936 nan 8.270 nan 0.000 0.447 351 E N -0.317 119.847 120.200 -0.060 0.000 2.072 351 E HA -0.201 4.149 4.350 0.001 0.000 0.191 351 E C 1.541 178.203 176.600 0.104 0.000 0.985 351 E CA 0.969 57.379 56.400 0.016 0.000 0.801 351 E CB -0.136 29.600 29.700 0.060 0.000 0.750 351 E HN 0.324 nan 8.360 nan 0.000 0.452 352 F N 1.218 121.178 119.950 0.017 0.000 2.234 352 F HA -0.071 4.456 4.527 0.001 0.000 0.299 352 F C 1.735 177.560 175.800 0.041 0.000 1.087 352 F CA 0.968 58.987 58.000 0.033 0.000 1.340 352 F CB -0.166 38.855 39.000 0.034 0.000 1.031 352 F HN -0.008 nan 8.300 nan 0.000 0.500 353 L N 0.047 121.183 121.223 -0.144 0.000 2.141 353 L HA -0.179 4.162 4.340 0.001 0.000 0.209 353 L C 2.418 179.228 176.870 -0.100 0.000 1.094 353 L CA 1.485 56.221 54.840 -0.173 0.000 0.763 353 L CB -0.555 41.552 42.059 0.080 0.000 0.908 353 L HN 0.052 nan 8.230 nan 0.000 0.437 354 K N -0.304 120.065 120.400 -0.051 0.000 2.418 354 K HA -0.066 4.255 4.320 0.001 0.000 0.195 354 K C 2.010 178.599 176.600 -0.019 0.000 1.035 354 K CA 0.888 57.168 56.287 -0.012 0.000 1.003 354 K CB 0.199 32.692 32.500 -0.013 0.000 0.793 354 K HN 0.259 nan 8.250 nan 0.000 0.494 355 S N -0.140 115.532 115.700 -0.047 0.000 2.593 355 S HA 0.115 4.585 4.470 0.001 0.000 0.217 355 S C 0.761 175.330 174.600 -0.052 0.000 0.966 355 S CA -0.441 57.753 58.200 -0.009 0.000 0.914 355 S CB -0.259 62.986 63.200 0.074 0.000 0.776 355 S HN 0.110 nan 8.310 nan 0.000 0.523 356 L N 1.783 122.924 121.223 -0.136 0.000 2.456 356 L HA 0.191 4.532 4.340 0.001 0.000 0.266 356 L C 1.431 178.306 176.870 0.009 0.000 1.258 356 L CA -0.505 54.263 54.840 -0.121 0.000 0.823 356 L CB 0.151 42.130 42.059 -0.132 0.000 1.100 356 L HN 0.295 nan 8.230 nan 0.000 0.531 357 R N 0.195 120.727 120.500 0.054 0.000 2.829 357 R HA -0.160 4.180 4.340 0.001 0.000 0.267 357 R C 1.039 177.406 176.300 0.111 0.000 0.985 357 R CA 0.010 56.179 56.100 0.116 0.000 1.128 357 R CB 0.390 30.820 30.300 0.218 0.000 1.010 357 R HN 0.430 nan 8.270 nan 0.000 0.449 358 K N 2.037 122.475 120.400 0.063 0.000 2.044 358 K HA -0.149 4.171 4.320 0.001 0.000 0.210 358 K C -0.891 175.685 176.600 -0.040 0.000 1.049 358 K CA 2.137 58.431 56.287 0.012 0.000 0.927 358 K CB -0.803 31.695 32.500 -0.003 0.000 0.713 358 K HN 0.547 nan 8.250 nan 0.000 0.443 359 P HA 0.004 nan 4.420 nan 0.000 0.224 359 P C 0.563 177.565 177.300 -0.496 0.000 1.157 359 P CA 0.895 63.775 63.100 -0.366 0.000 0.799 359 P CB 0.191 31.534 31.700 -0.594 0.000 0.809 360 F N -1.348 118.520 119.950 -0.136 0.000 2.746 360 F HA 0.289 4.817 4.527 0.001 0.000 0.297 360 F C 2.260 178.061 175.800 0.001 0.000 1.113 360 F CA 0.323 58.245 58.000 -0.130 0.000 1.367 360 F CB -0.955 37.934 39.000 -0.185 0.000 1.111 360 F HN -0.112 nan 8.300 nan 0.000 0.590 361 G N -0.002 108.878 108.800 0.133 0.000 2.679 361 G HA2 -0.148 3.813 3.960 0.001 0.000 0.212 361 G HA3 -0.148 3.813 3.960 0.001 0.000 0.212 361 G C 0.445 175.407 174.900 0.102 0.000 1.137 361 G CA 0.801 45.955 45.100 0.090 0.000 0.787 361 G HN 0.391 nan 8.290 nan 0.000 0.534 362 D N -1.384 119.087 120.400 0.119 0.000 2.623 362 D HA 0.161 4.801 4.640 0.001 0.000 0.252 362 D C 0.826 177.240 176.300 0.189 0.000 1.294 362 D CA -0.895 53.173 54.000 0.114 0.000 0.824 362 D CB -0.349 40.484 40.800 0.056 0.000 1.070 362 D HN 0.126 nan 8.370 nan 0.000 0.487 363 F N 0.764 120.749 119.950 0.059 0.000 2.317 363 F HA 0.259 4.787 4.527 0.001 0.000 0.290 363 F C 1.652 177.518 175.800 0.112 0.000 1.075 363 F CA 0.783 58.837 58.000 0.091 0.000 1.380 363 F CB 0.297 39.391 39.000 0.157 0.000 1.093 363 F HN -0.127 nan 8.300 nan 0.000 0.524 364 M N -0.544 119.167 119.600 0.186 0.000 2.382 364 M HA 0.079 4.560 4.480 0.001 0.000 0.247 364 M C 1.597 178.040 176.300 0.239 0.000 1.104 364 M CA 0.386 55.746 55.300 0.100 0.000 1.030 364 M CB -0.383 32.350 32.600 0.223 0.000 1.424 364 M HN 0.015 nan 8.290 nan 0.000 0.486 365 E N 1.152 121.497 120.200 0.242 0.000 2.110 365 E HA -0.088 4.263 4.350 0.001 0.000 0.193 365 E C -0.765 175.933 176.600 0.162 0.000 0.988 365 E CA 1.340 57.890 56.400 0.250 0.000 0.804 365 E CB -1.000 28.778 29.700 0.129 0.000 0.745 365 E HN 0.335 nan 8.360 nan 0.000 0.458 366 P HA -0.113 nan 4.420 nan 0.000 0.221 366 P C 0.970 178.253 177.300 -0.028 0.000 1.150 366 P CA 1.166 64.260 63.100 -0.009 0.000 0.800 366 P CB 0.107 31.758 31.700 -0.081 0.000 0.787 367 K N -0.966 119.372 120.400 -0.104 0.000 2.167 367 K HA 0.012 4.332 4.320 0.001 0.000 0.203 367 K C 2.116 178.702 176.600 -0.024 0.000 1.052 367 K CA 0.791 56.994 56.287 -0.140 0.000 0.956 367 K CB -1.048 31.275 32.500 -0.295 0.000 0.735 367 K HN 0.152 nan 8.250 nan 0.000 0.451 368 F N 2.671 122.641 119.950 0.034 0.000 2.134 368 F HA -0.114 4.414 4.527 0.001 0.000 0.299 368 F C 2.295 178.123 175.800 0.045 0.000 1.097 368 F CA 1.383 59.409 58.000 0.043 0.000 1.264 368 F CB -0.254 38.762 39.000 0.027 0.000 1.001 368 F HN 0.126 nan 8.300 nan 0.000 0.479 369 E N -0.746 119.591 120.200 0.229 0.000 2.072 369 E HA -0.237 4.113 4.350 0.001 0.000 0.191 369 E C 2.064 178.733 176.600 0.115 0.000 0.985 369 E CA 1.387 57.872 56.400 0.142 0.000 0.801 369 E CB -0.506 29.261 29.700 0.110 0.000 0.750 369 E HN 0.388 nan 8.360 nan 0.000 0.452 370 F N 1.945 121.900 119.950 0.009 0.000 2.069 370 F HA -0.217 4.310 4.527 0.001 0.000 0.298 370 F C 2.273 178.108 175.800 0.059 0.000 1.113 370 F CA 1.602 59.599 58.000 -0.004 0.000 1.214 370 F CB -0.610 38.336 39.000 -0.090 0.000 0.978 370 F HN -0.045 nan 8.300 nan 0.000 0.474 371 A N 0.208 122.975 122.820 -0.089 0.000 1.892 371 A HA -0.195 4.126 4.320 0.001 0.000 0.218 371 A C 2.336 179.879 177.584 -0.068 0.000 1.188 371 A CA 2.444 54.425 52.037 -0.094 0.000 0.631 371 A CB -1.536 17.489 19.000 0.042 0.000 0.822 371 A HN 0.328 nan 8.150 nan 0.000 0.447 372 V N 0.104 120.017 119.914 -0.001 0.000 2.332 372 V HA -0.294 3.826 4.120 0.001 0.000 0.248 372 V C 2.461 178.522 176.094 -0.055 0.000 1.055 372 V CA 2.438 64.743 62.300 0.008 0.000 1.038 372 V CB -0.669 31.185 31.823 0.053 0.000 0.651 372 V HN 0.556 nan 8.190 nan 0.000 0.450 373 K N -1.134 119.207 120.400 -0.098 0.000 2.103 373 K HA -0.092 4.228 4.320 0.001 0.000 0.204 373 K C 2.104 178.606 176.600 -0.164 0.000 1.052 373 K CA 1.297 57.517 56.287 -0.113 0.000 0.945 373 K CB -0.256 32.191 32.500 -0.088 0.000 0.722 373 K HN 0.411 nan 8.250 nan 0.000 0.443 374 F N 3.046 122.705 119.950 -0.485 0.000 2.146 374 F HA -0.127 4.401 4.527 0.001 0.000 0.298 374 F C 1.735 177.364 175.800 -0.284 0.000 1.096 374 F CA 1.311 59.011 58.000 -0.500 0.000 1.275 374 F CB -0.203 38.295 39.000 -0.837 0.000 1.008 374 F HN 0.019 nan 8.300 nan 0.000 0.480 375 N N 0.695 119.290 118.700 -0.176 0.000 2.364 375 N HA -0.126 4.614 4.740 0.001 0.000 0.183 375 N C 1.984 177.364 175.510 -0.217 0.000 1.022 375 N CA 1.054 53.991 53.050 -0.189 0.000 0.883 375 N CB -0.559 37.899 38.487 -0.049 0.000 0.965 375 N HN 0.393 nan 8.380 nan 0.000 0.438 376 A N 1.471 124.175 122.820 -0.195 0.000 1.978 376 A HA -0.085 4.235 4.320 0.001 0.000 0.220 376 A C 2.257 179.705 177.584 -0.226 0.000 1.170 376 A CA 0.812 52.749 52.037 -0.167 0.000 0.636 376 A CB -0.686 18.235 19.000 -0.132 0.000 0.810 376 A HN 0.236 nan 8.150 nan 0.000 0.448 377 L N -0.854 120.168 121.223 -0.335 0.000 2.349 377 L HA -0.160 4.181 4.340 0.001 0.000 0.220 377 L C 0.342 176.978 176.870 -0.391 0.000 1.130 377 L CA 1.086 55.693 54.840 -0.389 0.000 0.791 377 L CB -0.784 40.942 42.059 -0.554 0.000 0.918 377 L HN 0.514 nan 8.230 nan 0.000 0.444 378 E N 0.005 120.006 120.200 -0.331 0.000 2.297 378 E HA -0.227 4.124 4.350 0.001 0.000 0.228 378 E C -0.362 176.076 176.600 -0.271 0.000 1.213 378 E CA 0.011 56.261 56.400 -0.249 0.000 0.712 378 E CB -1.513 28.075 29.700 -0.187 0.000 1.202 378 E HN 0.202 nan 8.360 nan 0.000 0.376 379 L N 1.322 122.359 121.223 -0.310 0.000 2.453 379 L HA 0.244 4.585 4.340 0.001 0.000 0.261 379 L C 0.795 177.630 176.870 -0.058 0.000 1.179 379 L CA 0.445 55.163 54.840 -0.202 0.000 0.813 379 L CB 0.545 42.432 42.059 -0.287 0.000 1.110 379 L HN 0.173 nan 8.230 nan 0.000 0.466 380 D N -1.906 118.503 120.400 0.015 0.000 2.423 380 D HA 0.230 4.871 4.640 0.001 0.000 0.235 380 D C 0.265 176.544 176.300 -0.035 0.000 1.011 380 D CA -0.609 53.393 54.000 0.003 0.000 0.963 380 D CB 0.671 41.471 40.800 -0.001 0.000 1.349 380 D HN 0.419 nan 8.370 nan 0.000 0.508 381 D N 0.137 120.530 120.400 -0.012 0.000 2.157 381 D HA -0.271 4.370 4.640 0.001 0.000 0.191 381 D C 1.882 178.025 176.300 -0.262 0.000 1.004 381 D CA 2.521 56.453 54.000 -0.113 0.000 0.854 381 D CB -0.330 40.597 40.800 0.212 0.000 0.936 381 D HN 0.559 nan 8.370 nan 0.000 0.446 382 S N 0.884 116.443 115.700 -0.234 0.000 2.400 382 S HA -0.180 4.291 4.470 0.001 0.000 0.232 382 S C 1.485 176.007 174.600 -0.131 0.000 1.025 382 S CA 1.234 59.249 58.200 -0.308 0.000 0.993 382 S CB -0.100 62.787 63.200 -0.521 0.000 0.808 382 S HN 0.106 nan 8.310 nan 0.000 0.478 383 D N 2.040 122.388 120.400 -0.087 0.000 2.103 383 D HA 0.080 4.721 4.640 0.001 0.000 0.199 383 D C 2.012 178.342 176.300 0.050 0.000 0.978 383 D CA 0.956 54.959 54.000 0.005 0.000 0.829 383 D CB -0.471 40.354 40.800 0.041 0.000 0.981 383 D HN 0.391 nan 8.370 nan 0.000 0.464 384 L N 0.887 122.107 121.223 -0.005 0.000 2.275 384 L HA -0.064 4.277 4.340 0.001 0.000 0.215 384 L C 2.483 179.376 176.870 0.037 0.000 1.119 384 L CA 0.576 55.472 54.840 0.094 0.000 0.790 384 L CB -0.408 41.691 42.059 0.067 0.000 0.919 384 L HN -0.048 nan 8.230 nan 0.000 0.443 385 A N 0.860 123.582 122.820 -0.163 0.000 1.883 385 A HA -0.188 4.132 4.320 0.001 0.000 0.217 385 A C 2.209 179.946 177.584 0.255 0.000 1.186 385 A CA 1.694 53.733 52.037 0.002 0.000 0.624 385 A CB -0.563 18.479 19.000 0.069 0.000 0.822 385 A HN 0.357 nan 8.150 nan 0.000 0.444 386 I N -2.142 118.556 120.570 0.214 0.000 2.286 386 I HA -0.150 4.021 4.170 0.001 0.000 0.245 386 I C 2.334 178.626 176.117 0.291 0.000 1.104 386 I CA 1.184 62.628 61.300 0.240 0.000 1.397 386 I CB -0.425 37.687 38.000 0.187 0.000 1.072 386 I HN 0.387 nan 8.210 nan 0.000 0.417 387 F N 2.251 122.292 119.950 0.151 0.000 2.043 387 F HA -0.283 4.245 4.527 0.001 0.000 0.297 387 F C 2.360 178.263 175.800 0.173 0.000 1.121 387 F CA 1.636 59.739 58.000 0.172 0.000 1.199 387 F CB -0.551 38.559 39.000 0.184 0.000 0.968 387 F HN -0.089 nan 8.300 nan 0.000 0.478 388 I N 0.240 120.883 120.570 0.121 0.000 2.185 388 I HA -0.403 3.767 4.170 0.001 0.000 0.246 388 I C 2.655 178.825 176.117 0.090 0.000 1.088 388 I CA 1.460 62.776 61.300 0.026 0.000 1.347 388 I CB -1.068 37.025 38.000 0.154 0.000 1.041 388 I HN 0.299 nan 8.210 nan 0.000 0.415 389 A N 0.274 123.222 122.820 0.214 0.000 1.933 389 A HA -0.157 4.163 4.320 0.001 0.000 0.218 389 A C 2.418 180.041 177.584 0.065 0.000 1.175 389 A CA 1.715 53.844 52.037 0.153 0.000 0.628 389 A CB -0.926 18.172 19.000 0.163 0.000 0.814 389 A HN 0.266 nan 8.150 nan 0.000 0.444 390 V N 0.258 120.202 119.914 0.049 0.000 2.407 390 V HA -0.276 3.845 4.120 0.001 0.000 0.248 390 V C 2.404 178.474 176.094 -0.040 0.000 1.055 390 V CA 1.992 64.310 62.300 0.030 0.000 1.049 390 V CB -0.629 31.239 31.823 0.074 0.000 0.662 390 V HN 0.579 nan 8.190 nan 0.000 0.455 391 I N -0.403 120.075 120.570 -0.153 0.000 2.179 391 I HA -0.255 3.916 4.170 0.001 0.000 0.242 391 I C 2.268 178.362 176.117 -0.038 0.000 1.088 391 I CA 1.869 63.075 61.300 -0.156 0.000 1.357 391 I CB -0.315 37.521 38.000 -0.274 0.000 1.051 391 I HN 0.240 nan 8.210 nan 0.000 0.409 392 I N 0.418 120.984 120.570 -0.008 0.000 2.286 392 I HA -0.239 3.931 4.170 0.001 0.000 0.248 392 I C 1.294 177.467 176.117 0.093 0.000 1.115 392 I CA 0.850 62.172 61.300 0.037 0.000 1.392 392 I CB -0.179 37.806 38.000 -0.024 0.000 1.065 392 I HN 0.181 nan 8.210 nan 0.000 0.418 393 L N 1.700 122.972 121.223 0.082 0.000 2.922 393 L HA 0.128 4.469 4.340 0.001 0.000 0.244 393 L C 0.385 177.299 176.870 0.073 0.000 1.324 393 L CA 0.531 55.437 54.840 0.108 0.000 1.172 393 L CB -1.556 40.564 42.059 0.102 0.000 1.545 393 L HN 0.086 nan 8.230 nan 0.000 0.438 394 S N 0.088 115.825 115.700 0.062 0.000 2.523 394 S HA 0.325 4.795 4.470 0.001 0.000 0.275 394 S C 1.342 175.960 174.600 0.030 0.000 1.281 394 S CA -0.189 58.032 58.200 0.035 0.000 1.050 394 S CB 1.644 64.858 63.200 0.022 0.000 0.937 394 S HN 0.574 nan 8.310 nan 0.000 0.492 395 G N 1.315 110.125 108.800 0.018 0.000 3.042 395 G HA2 0.013 3.973 3.960 0.001 0.000 0.212 395 G HA3 0.013 3.973 3.960 0.001 0.000 0.212 395 G C 0.515 175.406 174.900 -0.014 0.000 1.166 395 G CA -0.068 45.036 45.100 0.008 0.000 0.767 395 G HN 0.793 nan 8.290 nan 0.000 0.546 396 D N -0.576 119.808 120.400 -0.027 0.000 2.363 396 D HA 0.090 4.731 4.640 0.001 0.000 0.214 396 D C 0.812 177.049 176.300 -0.104 0.000 1.093 396 D CA -0.566 53.403 54.000 -0.053 0.000 0.837 396 D CB 0.235 41.008 40.800 -0.044 0.000 0.948 396 D HN -0.175 nan 8.370 nan 0.000 0.507 397 R N 2.311 122.743 120.500 -0.112 0.000 2.522 397 R HA 0.203 4.543 4.340 0.001 0.000 0.284 397 R C -2.088 174.055 176.300 -0.262 0.000 1.032 397 R CA -1.734 54.222 56.100 -0.240 0.000 1.049 397 R CB -0.532 29.687 30.300 -0.134 0.000 0.956 397 R HN 0.276 nan 8.270 nan 0.000 0.422 398 P HA 0.020 nan 4.420 nan 0.000 0.268 398 P C 0.589 177.814 177.300 -0.125 0.000 1.205 398 P CA 0.351 63.300 63.100 -0.252 0.000 0.771 398 P CB 0.657 32.190 31.700 -0.278 0.000 0.858 399 G N 1.593 110.367 108.800 -0.044 0.000 2.199 399 G HA2 -0.245 3.716 3.960 0.001 0.000 0.254 399 G HA3 -0.245 3.716 3.960 0.001 0.000 0.254 399 G C 0.193 175.100 174.900 0.012 0.000 0.982 399 G CA -0.108 44.998 45.100 0.010 0.000 0.632 399 G HN 0.483 nan 8.290 nan 0.000 0.529 400 L N 0.395 121.616 121.223 -0.004 0.000 2.506 400 L HA 0.215 4.555 4.340 0.001 0.000 0.281 400 L C 2.041 178.909 176.870 -0.002 0.000 1.228 400 L CA -0.044 54.797 54.840 0.003 0.000 0.850 400 L CB 0.439 42.495 42.059 -0.004 0.000 1.110 400 L HN 0.120 nan 8.230 nan 0.000 0.496 401 L N 1.436 122.657 121.223 -0.004 0.000 2.357 401 L HA 0.112 4.452 4.340 0.001 0.000 0.211 401 L C 0.509 177.373 176.870 -0.011 0.000 1.075 401 L CA 0.412 55.248 54.840 -0.007 0.000 0.830 401 L CB 0.001 42.055 42.059 -0.008 0.000 0.996 401 L HN 0.657 nan 8.230 nan 0.000 0.467 402 N N -0.634 118.058 118.700 -0.014 0.000 2.690 402 N HA 0.144 4.885 4.740 0.001 0.000 0.255 402 N C 0.274 175.777 175.510 -0.011 0.000 1.195 402 N CA -0.123 52.919 53.050 -0.014 0.000 0.790 402 N CB 1.133 39.609 38.487 -0.019 0.000 1.216 402 N HN -0.224 nan 8.380 nan 0.000 0.528 403 V N 2.550 122.459 119.914 -0.007 0.000 2.759 403 V HA -0.151 3.970 4.120 0.001 0.000 0.256 403 V C 2.414 178.509 176.094 0.001 0.000 1.080 403 V CA 1.328 63.627 62.300 -0.002 0.000 1.101 403 V CB -0.499 31.321 31.823 -0.004 0.000 0.698 403 V HN 0.622 nan 8.190 nan 0.000 0.477 404 K N 0.952 121.352 120.400 -0.001 0.000 1.987 404 K HA -0.194 4.126 4.320 0.001 0.000 0.216 404 K C 0.054 176.657 176.600 0.004 0.000 1.051 404 K CA 2.280 58.569 56.287 0.002 0.000 0.942 404 K CB -1.283 31.216 32.500 -0.001 0.000 0.722 404 K HN 0.418 nan 8.250 nan 0.000 0.444 405 P HA -0.187 nan 4.420 nan 0.000 0.216 405 P C 1.578 178.884 177.300 0.010 0.000 1.153 405 P CA 1.647 64.746 63.100 -0.001 0.000 0.858 405 P CB -0.225 31.465 31.700 -0.015 0.000 0.789 406 I N 0.207 120.784 120.570 0.012 0.000 2.286 406 I HA -0.191 3.979 4.170 0.001 0.000 0.248 406 I C 2.461 178.602 176.117 0.041 0.000 1.115 406 I CA 1.497 62.817 61.300 0.033 0.000 1.392 406 I CB -0.769 37.251 38.000 0.033 0.000 1.065 406 I HN -0.001 nan 8.210 nan 0.000 0.418 407 E N 0.704 120.921 120.200 0.030 0.000 2.216 407 E HA -0.159 4.192 4.350 0.001 0.000 0.192 407 E C 1.485 178.107 176.600 0.036 0.000 0.988 407 E CA 0.768 57.188 56.400 0.033 0.000 0.834 407 E CB -0.048 29.667 29.700 0.025 0.000 0.772 407 E HN 0.504 nan 8.360 nan 0.000 0.479 408 D N 1.114 121.532 120.400 0.029 0.000 2.117 408 D HA -0.112 4.528 4.640 0.001 0.000 0.198 408 D C 2.049 178.370 176.300 0.034 0.000 0.982 408 D CA 0.870 54.886 54.000 0.028 0.000 0.828 408 D CB -0.114 40.697 40.800 0.018 0.000 0.967 408 D HN 0.209 nan 8.370 nan 0.000 0.464 409 I N 0.700 121.294 120.570 0.040 0.000 2.315 409 I HA -0.228 3.942 4.170 0.001 0.000 0.248 409 I C 2.619 178.771 176.117 0.059 0.000 1.117 409 I CA 0.833 62.162 61.300 0.048 0.000 1.404 409 I CB -0.217 37.821 38.000 0.063 0.000 1.071 409 I HN -0.028 nan 8.210 nan 0.000 0.419 410 Q N 0.879 120.718 119.800 0.065 0.000 2.119 410 Q HA -0.277 4.063 4.340 0.001 0.000 0.201 410 Q C 1.756 177.805 176.000 0.082 0.000 0.972 410 Q CA 2.059 57.907 55.803 0.075 0.000 0.847 410 Q CB 0.005 28.785 28.738 0.070 0.000 0.903 410 Q HN 0.466 nan 8.270 nan 0.000 0.433 411 D N -0.057 120.384 120.400 0.069 0.000 2.104 411 D HA -0.214 4.427 4.640 0.001 0.000 0.194 411 D C 1.677 178.020 176.300 0.070 0.000 0.994 411 D CA 1.666 55.709 54.000 0.072 0.000 0.830 411 D CB -0.182 40.650 40.800 0.054 0.000 0.959 411 D HN 0.284 nan 8.370 nan 0.000 0.452 412 N N -0.799 117.934 118.700 0.054 0.000 2.120 412 N HA -0.100 4.640 4.740 0.001 0.000 0.188 412 N C 1.849 177.391 175.510 0.053 0.000 1.024 412 N CA 1.086 54.162 53.050 0.043 0.000 0.852 412 N CB -0.177 38.328 38.487 0.030 0.000 1.003 412 N HN 0.225 nan 8.380 nan 0.000 0.424 413 L N 0.055 121.320 121.223 0.070 0.000 2.017 413 L HA -0.139 4.201 4.340 0.001 0.000 0.208 413 L C 2.242 179.181 176.870 0.117 0.000 1.073 413 L CA 0.868 55.761 54.840 0.090 0.000 0.745 413 L CB -0.511 41.608 42.059 0.101 0.000 0.894 413 L HN 0.259 nan 8.230 nan 0.000 0.432 414 L N -0.757 120.556 121.223 0.149 0.000 2.127 414 L HA -0.267 4.073 4.340 0.001 0.000 0.211 414 L C 2.728 179.669 176.870 0.119 0.000 1.089 414 L CA 1.290 56.273 54.840 0.239 0.000 0.757 414 L CB -0.449 41.781 42.059 0.285 0.000 0.899 414 L HN 0.363 nan 8.230 nan 0.000 0.434 415 Q N -0.613 119.218 119.800 0.052 0.000 2.046 415 Q HA -0.188 4.153 4.340 0.001 0.000 0.200 415 Q C 2.489 178.439 176.000 -0.083 0.000 0.975 415 Q CA 1.549 57.331 55.803 -0.034 0.000 0.836 415 Q CB -0.286 28.449 28.738 -0.005 0.000 0.896 415 Q HN 0.580 nan 8.270 nan 0.000 0.428 416 A N 0.919 123.727 122.820 -0.020 0.000 1.902 416 A HA -0.189 4.131 4.320 0.001 0.000 0.217 416 A C 2.050 179.613 177.584 -0.034 0.000 1.181 416 A CA 1.203 53.231 52.037 -0.015 0.000 0.623 416 A CB -0.617 18.402 19.000 0.032 0.000 0.818 416 A HN 0.340 nan 8.150 nan 0.000 0.443 417 L N 0.177 121.397 121.223 -0.005 0.000 2.017 417 L HA -0.158 4.182 4.340 0.001 0.000 0.208 417 L C 2.311 179.068 176.870 -0.188 0.000 1.073 417 L CA 2.747 57.602 54.840 0.024 0.000 0.745 417 L CB -0.770 41.430 42.059 0.235 0.000 0.894 417 L HN 0.624 nan 8.230 nan 0.000 0.432 418 E N -0.865 118.982 120.200 -0.587 0.000 2.070 418 E HA -0.291 4.060 4.350 0.001 0.000 0.197 418 E C 2.186 178.551 176.600 -0.392 0.000 1.004 418 E CA 1.841 57.660 56.400 -0.968 0.000 0.805 418 E CB -0.296 28.641 29.700 -1.272 0.000 0.744 418 E HN 0.435 nan 8.360 nan 0.000 0.451 419 L N 1.170 122.246 121.223 -0.244 0.000 2.044 419 L HA -0.161 4.180 4.340 0.001 0.000 0.205 419 L C 2.499 179.308 176.870 -0.102 0.000 1.075 419 L CA 2.126 56.883 54.840 -0.138 0.000 0.747 419 L CB -0.861 41.141 42.059 -0.096 0.000 0.903 419 L HN 0.182 nan 8.230 nan 0.000 0.435 420 Q N -0.186 119.562 119.800 -0.086 0.000 2.112 420 Q HA -0.225 4.116 4.340 0.001 0.000 0.206 420 Q C 2.054 178.014 176.000 -0.066 0.000 0.987 420 Q CA 2.404 58.168 55.803 -0.065 0.000 0.858 420 Q CB -0.639 28.080 28.738 -0.032 0.000 0.905 420 Q HN 0.622 nan 8.270 nan 0.000 0.420 421 L N -0.104 121.098 121.223 -0.035 0.000 2.005 421 L HA -0.178 4.163 4.340 0.001 0.000 0.207 421 L C 2.500 179.380 176.870 0.016 0.000 1.072 421 L CA 1.745 56.614 54.840 0.048 0.000 0.744 421 L CB -0.554 41.556 42.059 0.085 0.000 0.895 421 L HN 0.267 nan 8.230 nan 0.000 0.433 422 K N 0.157 120.539 120.400 -0.030 0.000 2.074 422 K HA -0.196 4.125 4.320 0.001 0.000 0.209 422 K C 2.064 178.639 176.600 -0.042 0.000 1.048 422 K CA 1.307 57.579 56.287 -0.025 0.000 0.926 422 K CB -0.262 32.211 32.500 -0.045 0.000 0.713 422 K HN 0.290 nan 8.250 nan 0.000 0.444 423 L N 0.588 121.769 121.223 -0.070 0.000 2.044 423 L HA -0.135 4.206 4.340 0.001 0.000 0.205 423 L C 2.235 179.022 176.870 -0.139 0.000 1.075 423 L CA 0.913 55.701 54.840 -0.086 0.000 0.747 423 L CB -0.432 41.577 42.059 -0.083 0.000 0.903 423 L HN 0.177 nan 8.230 nan 0.000 0.435 424 N N -0.904 117.667 118.700 -0.214 0.000 2.331 424 N HA -0.132 4.609 4.740 0.001 0.000 0.180 424 N C 0.421 175.538 175.510 -0.654 0.000 1.019 424 N CA 0.968 53.758 53.050 -0.435 0.000 0.881 424 N CB 0.228 38.396 38.487 -0.532 0.000 0.972 424 N HN 0.290 nan 8.380 nan 0.000 0.435 425 H N -1.228 117.811 119.070 -0.052 0.000 2.511 425 H HA 0.215 4.772 4.556 0.001 0.000 0.228 425 H C -1.863 173.443 175.328 -0.037 0.000 1.424 425 H CA -1.180 54.840 56.048 -0.047 0.000 1.321 425 H CB 1.171 30.901 29.762 -0.053 0.000 1.720 425 H HN 0.277 nan 8.280 nan 0.000 0.512 426 P HA -0.162 nan 4.420 nan 0.000 0.220 426 P C 0.897 178.210 177.300 0.022 0.000 1.144 426 P CA 1.258 64.366 63.100 0.013 0.000 0.800 426 P CB 0.672 32.365 31.700 -0.011 0.000 0.772 427 E N -0.468 119.750 120.200 0.031 0.000 2.389 427 E HA 0.040 4.390 4.350 0.001 0.000 0.199 427 E C 0.849 177.458 176.600 0.015 0.000 0.978 427 E CA 0.178 56.589 56.400 0.018 0.000 0.912 427 E CB -0.295 29.411 29.700 0.011 0.000 0.907 427 E HN 0.095 nan 8.360 nan 0.000 0.494 428 S N 1.709 117.426 115.700 0.028 0.000 2.429 428 S HA 0.075 4.546 4.470 0.001 0.000 0.292 428 S C 0.176 174.778 174.600 0.003 0.000 1.183 428 S CA -0.122 58.074 58.200 -0.008 0.000 1.088 428 S CB 0.000 63.171 63.200 -0.048 0.000 1.018 428 S HN 0.023 nan 8.310 nan 0.000 0.511 429 S N 3.495 119.192 115.700 -0.004 0.000 2.548 429 S HA 0.205 4.675 4.470 0.001 0.000 0.277 429 S C 0.516 175.123 174.600 0.011 0.000 1.315 429 S CA -0.052 58.152 58.200 0.008 0.000 1.050 429 S CB 0.433 63.635 63.200 0.004 0.000 0.918 429 S HN 0.918 nan 8.310 nan 0.000 0.497 430 Q N 2.085 121.906 119.800 0.035 0.000 2.461 430 Q HA -0.183 4.157 4.340 0.001 0.000 0.264 430 Q C 0.393 176.424 176.000 0.051 0.000 1.085 430 Q CA 0.876 56.710 55.803 0.052 0.000 1.006 430 Q CB -1.961 26.795 28.738 0.029 0.000 1.437 430 Q HN 0.769 nan 8.270 nan 0.000 0.514 431 L N -0.619 120.633 121.223 0.049 0.000 2.042 431 L HA -0.082 4.258 4.340 0.001 0.000 0.210 431 L C 1.675 178.596 176.870 0.084 0.000 1.076 431 L CA 2.504 57.355 54.840 0.018 0.000 0.749 431 L CB -0.635 41.414 42.059 -0.017 0.000 0.893 431 L HN 0.525 nan 8.230 nan 0.000 0.432 432 F N 0.593 120.533 119.950 -0.017 0.000 2.091 432 F HA -0.283 4.244 4.527 0.002 0.000 0.299 432 F C 2.287 178.099 175.800 0.020 0.000 1.103 432 F CA 1.578 59.584 58.000 0.010 0.000 1.228 432 F CB -1.003 38.013 39.000 0.028 0.000 0.984 432 F HN 0.184 nan 8.300 nan 0.000 0.477 433 A N 0.024 122.805 122.820 -0.065 0.000 1.898 433 A HA -0.180 4.141 4.320 0.001 0.000 0.216 433 A C 2.293 179.815 177.584 -0.103 0.000 1.181 433 A CA 1.718 53.661 52.037 -0.156 0.000 0.620 433 A CB -0.631 18.337 19.000 -0.053 0.000 0.819 433 A HN 0.463 nan 8.150 nan 0.000 0.442 434 K N -0.875 119.491 120.400 -0.057 0.000 2.097 434 K HA -0.073 4.248 4.320 0.001 0.000 0.205 434 K C 1.904 178.477 176.600 -0.046 0.000 1.050 434 K CA 1.239 57.497 56.287 -0.050 0.000 0.938 434 K CB -0.316 32.147 32.500 -0.062 0.000 0.718 434 K HN 0.401 nan 8.250 nan 0.000 0.442 435 L N 1.435 122.616 121.223 -0.070 0.000 2.027 435 L HA -0.110 4.231 4.340 0.001 0.000 0.206 435 L C 1.825 178.730 176.870 0.057 0.000 1.074 435 L CA 1.526 56.321 54.840 -0.074 0.000 0.745 435 L CB -0.408 41.550 42.059 -0.168 0.000 0.898 435 L HN 0.102 nan 8.230 nan 0.000 0.433 436 L N -0.705 120.521 121.223 0.004 0.000 2.261 436 L HA -0.235 4.106 4.340 0.001 0.000 0.216 436 L C 2.493 179.401 176.870 0.063 0.000 1.114 436 L CA 1.137 56.002 54.840 0.041 0.000 0.777 436 L CB -0.539 41.419 42.059 -0.167 0.000 0.910 436 L HN 0.476 nan 8.230 nan 0.000 0.440 437 Q N -0.602 119.221 119.800 0.038 0.000 2.378 437 Q HA -0.136 4.204 4.340 0.001 0.000 0.205 437 Q C 1.793 177.863 176.000 0.116 0.000 0.954 437 Q CA 0.590 56.425 55.803 0.053 0.000 0.901 437 Q CB 0.144 28.895 28.738 0.022 0.000 0.981 437 Q HN 0.198 nan 8.270 nan 0.000 0.483 438 K N 0.453 120.964 120.400 0.185 0.000 2.432 438 K HA 0.062 4.383 4.320 0.001 0.000 0.196 438 K C 1.486 178.273 176.600 0.311 0.000 1.038 438 K CA 0.618 57.087 56.287 0.303 0.000 0.986 438 K CB 0.130 32.894 32.500 0.440 0.000 0.782 438 K HN 0.151 nan 8.250 nan 0.000 0.485 439 M N 0.027 119.782 119.600 0.259 0.000 2.460 439 M HA -0.128 4.353 4.480 0.001 0.000 0.263 439 M C 1.702 178.051 176.300 0.082 0.000 1.071 439 M CA 1.489 56.897 55.300 0.178 0.000 1.096 439 M CB -0.243 32.449 32.600 0.154 0.000 1.408 439 M HN 0.261 nan 8.290 nan 0.000 0.463 440 T N -2.748 111.858 114.554 0.087 0.000 2.851 440 T HA -0.078 4.273 4.350 0.001 0.000 0.262 440 T C 1.116 175.835 174.700 0.031 0.000 1.043 440 T CA 1.542 63.669 62.100 0.046 0.000 1.140 440 T CB -0.404 68.491 68.868 0.045 0.000 0.872 440 T HN 0.281 nan 8.240 nan 0.000 0.446 441 D N 1.494 121.943 120.400 0.082 0.000 2.117 441 D HA 0.042 4.683 4.640 0.001 0.000 0.197 441 D C 2.125 178.347 176.300 -0.131 0.000 0.987 441 D CA 0.771 54.814 54.000 0.072 0.000 0.829 441 D CB -0.380 40.602 40.800 0.304 0.000 0.961 441 D HN 0.290 nan 8.370 nan 0.000 0.460 442 L N 0.143 121.235 121.223 -0.218 0.000 1.990 442 L HA -0.231 4.110 4.340 0.001 0.000 0.213 442 L C 2.532 179.267 176.870 -0.224 0.000 1.072 442 L CA 1.180 55.773 54.840 -0.413 0.000 0.755 442 L CB -0.276 41.628 42.059 -0.258 0.000 0.889 442 L HN -0.027 nan 8.230 nan 0.000 0.432 443 R N -0.311 120.125 120.500 -0.107 0.000 2.115 443 R HA -0.211 4.130 4.340 0.001 0.000 0.239 443 R C 2.415 178.668 176.300 -0.079 0.000 1.133 443 R CA 1.624 57.685 56.100 -0.064 0.000 0.935 443 R CB -0.433 29.849 30.300 -0.030 0.000 0.853 443 R HN 0.307 nan 8.270 nan 0.000 0.433 444 Q N -0.217 119.536 119.800 -0.079 0.000 2.124 444 Q HA -0.134 4.207 4.340 0.001 0.000 0.202 444 Q C 2.053 177.979 176.000 -0.122 0.000 0.977 444 Q CA 1.109 56.867 55.803 -0.075 0.000 0.850 444 Q CB -0.119 28.591 28.738 -0.048 0.000 0.901 444 Q HN 0.352 nan 8.270 nan 0.000 0.429 445 I N 0.071 120.519 120.570 -0.204 0.000 2.090 445 I HA -0.232 3.938 4.170 0.001 0.000 0.236 445 I C 2.494 178.447 176.117 -0.273 0.000 1.064 445 I CA 0.962 62.068 61.300 -0.323 0.000 1.324 445 I CB -1.531 36.132 38.000 -0.562 0.000 1.044 445 I HN -0.016 nan 8.210 nan 0.000 0.399 446 V N 0.812 120.605 119.914 -0.202 0.000 2.370 446 V HA -0.324 3.796 4.120 0.001 0.000 0.252 446 V C 2.527 178.595 176.094 -0.043 0.000 1.068 446 V CA 2.379 64.648 62.300 -0.052 0.000 1.061 446 V CB -1.362 30.463 31.823 0.003 0.000 0.656 446 V HN 0.474 nan 8.190 nan 0.000 0.455 447 T N -0.454 114.065 114.554 -0.059 0.000 2.590 447 T HA -0.232 4.118 4.350 0.001 0.000 0.257 447 T C 1.904 176.577 174.700 -0.044 0.000 1.080 447 T CA 1.674 63.746 62.100 -0.046 0.000 1.180 447 T CB -0.361 68.482 68.868 -0.041 0.000 0.865 447 T HN 0.693 nan 8.240 nan 0.000 0.403 448 E N 0.196 120.365 120.200 -0.052 0.000 2.236 448 E HA -0.345 4.005 4.350 0.001 0.000 0.205 448 E C 1.956 178.545 176.600 -0.019 0.000 1.028 448 E CA 1.588 57.961 56.400 -0.045 0.000 0.827 448 E CB -0.264 29.398 29.700 -0.064 0.000 0.735 448 E HN 0.717 nan 8.360 nan 0.000 0.470 449 H N 0.161 119.148 119.070 -0.137 0.000 2.321 449 H HA -0.114 4.443 4.556 0.001 0.000 0.300 449 H C 2.262 177.594 175.328 0.007 0.000 1.087 449 H CA 2.052 58.037 56.048 -0.105 0.000 1.319 449 H CB 0.072 29.759 29.762 -0.125 0.000 1.379 449 H HN 0.266 nan 8.280 nan 0.000 0.501 450 V N -0.176 119.629 119.914 -0.182 0.000 2.867 450 V HA -0.190 3.931 4.120 0.001 0.000 0.260 450 V C 2.267 178.289 176.094 -0.120 0.000 1.099 450 V CA 2.011 64.190 62.300 -0.201 0.000 1.122 450 V CB -0.731 31.015 31.823 -0.128 0.000 0.708 450 V HN 0.450 nan 8.190 nan 0.000 0.490 451 Q N 0.333 120.085 119.800 -0.080 0.000 2.083 451 Q HA -0.049 4.292 4.340 0.001 0.000 0.198 451 Q C 2.044 178.007 176.000 -0.061 0.000 0.969 451 Q CA 1.862 57.630 55.803 -0.058 0.000 0.838 451 Q CB -0.147 28.566 28.738 -0.042 0.000 0.900 451 Q HN 0.723 nan 8.270 nan 0.000 0.436 452 L N 0.813 122.015 121.223 -0.034 0.000 2.599 452 L HA -0.044 4.297 4.340 0.001 0.000 0.230 452 L C 1.851 178.658 176.870 -0.105 0.000 1.141 452 L CA -0.260 54.560 54.840 -0.033 0.000 0.877 452 L CB 0.007 42.138 42.059 0.119 0.000 1.009 452 L HN 0.255 nan 8.230 nan 0.000 0.447 453 L N -0.044 121.120 121.223 -0.100 0.000 2.145 453 L HA -0.125 4.215 4.340 0.001 0.000 0.201 453 L C 2.725 179.520 176.870 -0.126 0.000 1.075 453 L CA 1.487 56.254 54.840 -0.122 0.000 0.773 453 L CB -0.416 41.579 42.059 -0.106 0.000 0.936 453 L HN 0.333 nan 8.230 nan 0.000 0.451 454 Q N -1.465 118.277 119.800 -0.097 0.000 2.135 454 Q HA -0.166 4.174 4.340 0.001 0.000 0.204 454 Q C 1.847 177.786 176.000 -0.101 0.000 0.981 454 Q CA 2.019 57.775 55.803 -0.079 0.000 0.856 454 Q CB -0.952 27.750 28.738 -0.060 0.000 0.902 454 Q HN 0.341 nan 8.270 nan 0.000 0.425 455 V N 1.371 121.208 119.914 -0.128 0.000 2.407 455 V HA -0.240 3.880 4.120 0.001 0.000 0.248 455 V C 2.379 178.353 176.094 -0.201 0.000 1.055 455 V CA 1.261 63.471 62.300 -0.149 0.000 1.049 455 V CB -0.529 31.196 31.823 -0.164 0.000 0.662 455 V HN 0.391 nan 8.190 nan 0.000 0.455 456 I N 0.163 120.566 120.570 -0.280 0.000 2.252 456 I HA -0.162 4.009 4.170 0.001 0.000 0.245 456 I C 2.415 178.429 176.117 -0.171 0.000 1.102 456 I CA 1.468 62.562 61.300 -0.343 0.000 1.385 456 I CB -1.070 36.620 38.000 -0.517 0.000 1.064 456 I HN 0.298 nan 8.210 nan 0.000 0.414 457 K N 1.723 122.050 120.400 -0.121 0.000 2.362 457 K HA -0.149 4.172 4.320 0.001 0.000 0.202 457 K C 1.035 177.605 176.600 -0.051 0.000 1.045 457 K CA 1.276 57.526 56.287 -0.060 0.000 0.936 457 K CB -0.157 32.317 32.500 -0.044 0.000 0.747 457 K HN 0.216 nan 8.250 nan 0.000 0.467 458 K N -0.388 119.969 120.400 -0.070 0.000 2.969 458 K HA 0.136 4.457 4.320 0.001 0.000 0.222 458 K C -0.074 176.495 176.600 -0.052 0.000 1.172 458 K CA -0.029 56.227 56.287 -0.052 0.000 1.192 458 K CB 0.868 33.334 32.500 -0.056 0.000 1.111 458 K HN 0.049 nan 8.250 nan 0.000 0.457 459 T N -0.858 113.670 114.554 -0.043 0.000 3.482 459 T HA 0.011 4.362 4.350 0.001 0.000 0.195 459 T C -0.540 174.170 174.700 0.016 0.000 0.940 459 T CA -0.284 61.804 62.100 -0.020 0.000 1.044 459 T CB 0.507 69.351 68.868 -0.039 0.000 1.209 459 T HN 0.102 nan 8.240 nan 0.000 0.318 460 E N 2.525 122.743 120.200 0.030 0.000 2.156 460 E HA 0.464 4.814 4.350 0.001 0.000 0.279 460 E C -0.400 176.219 176.600 0.033 0.000 0.965 460 E CA 0.045 56.479 56.400 0.058 0.000 0.789 460 E CB 1.295 31.054 29.700 0.098 0.000 1.098 460 E HN 0.667 nan 8.360 nan 0.000 0.397 461 T N 0.544 115.126 114.554 0.047 0.000 2.931 461 T HA 0.039 4.390 4.350 0.001 0.000 0.125 461 T C -0.089 174.655 174.700 0.073 0.000 0.794 461 T CA -0.386 61.734 62.100 0.034 0.000 0.708 461 T CB -0.661 68.221 68.868 0.023 0.000 2.018 461 T HN 0.517 nan 8.240 nan 0.000 0.312 462 D N 2.778 123.217 120.400 0.066 0.000 2.479 462 D HA 0.260 4.900 4.640 0.001 0.000 0.257 462 D C -0.794 175.569 176.300 0.105 0.000 1.230 462 D CA 0.511 54.557 54.000 0.077 0.000 0.912 462 D CB 0.053 40.884 40.800 0.051 0.000 1.130 462 D HN 0.408 nan 8.370 nan 0.000 0.515 463 M N 1.861 121.542 119.600 0.136 0.000 2.323 463 M HA 0.054 4.535 4.480 0.001 0.000 0.278 463 M C 0.251 176.613 176.300 0.102 0.000 1.069 463 M CA -0.363 55.011 55.300 0.124 0.000 0.950 463 M CB 2.318 35.025 32.600 0.178 0.000 1.879 463 M HN 0.121 nan 8.290 nan 0.000 0.491 464 S N 1.490 117.220 115.700 0.050 0.000 2.603 464 S HA 0.031 4.501 4.470 0.001 0.000 0.229 464 S C 1.161 175.772 174.600 0.018 0.000 0.972 464 S CA 0.411 58.633 58.200 0.037 0.000 0.935 464 S CB -0.183 63.030 63.200 0.021 0.000 0.769 464 S HN 0.626 nan 8.310 nan 0.000 0.536 465 L N 0.349 121.563 121.223 -0.016 0.000 2.556 465 L HA 0.282 4.622 4.340 0.001 0.000 0.226 465 L C 1.652 178.492 176.870 -0.049 0.000 1.089 465 L CA 1.102 55.904 54.840 -0.063 0.000 0.864 465 L CB -0.214 41.766 42.059 -0.131 0.000 1.067 465 L HN 0.235 nan 8.230 nan 0.000 0.477 466 H N 0.338 119.438 119.070 0.049 0.000 2.502 466 H HA 0.076 4.633 4.556 0.001 0.000 0.283 466 H C -0.862 174.495 175.328 0.049 0.000 1.015 466 H CA 0.958 57.045 56.048 0.067 0.000 1.298 466 H CB -0.991 28.821 29.762 0.083 0.000 1.411 466 H HN 0.309 nan 8.280 nan 0.000 0.556 467 P HA -0.225 nan 4.420 nan 0.000 0.222 467 P C 1.764 179.097 177.300 0.055 0.000 1.157 467 P CA 1.310 64.460 63.100 0.083 0.000 0.905 467 P CB 0.082 31.813 31.700 0.052 0.000 0.792 468 L N -1.867 119.382 121.223 0.044 0.000 2.354 468 L HA 0.104 4.445 4.340 0.001 0.000 0.212 468 L C 2.435 179.301 176.870 -0.007 0.000 1.091 468 L CA 1.004 55.849 54.840 0.009 0.000 0.828 468 L CB -1.190 40.869 42.059 0.000 0.000 0.973 468 L HN -0.127 nan 8.230 nan 0.000 0.461 469 L N -0.313 120.944 121.223 0.055 0.000 2.049 469 L HA -0.169 4.171 4.340 0.001 0.000 0.203 469 L C 2.325 179.227 176.870 0.053 0.000 1.074 469 L CA 1.884 56.770 54.840 0.076 0.000 0.749 469 L CB -0.843 41.357 42.059 0.234 0.000 0.907 469 L HN 0.509 nan 8.230 nan 0.000 0.439 470 Q N -0.353 119.557 119.800 0.183 0.000 2.234 470 Q HA -0.284 4.057 4.340 0.001 0.000 0.206 470 Q C 1.789 177.820 176.000 0.052 0.000 0.980 470 Q CA 1.796 57.695 55.803 0.159 0.000 0.869 470 Q CB 0.153 28.951 28.738 0.101 0.000 0.912 470 Q HN 0.449 nan 8.270 nan 0.000 0.436 471 E N 0.699 120.893 120.200 -0.010 0.000 2.077 471 E HA -0.121 4.230 4.350 0.001 0.000 0.193 471 E C 1.774 178.296 176.600 -0.129 0.000 0.989 471 E CA 1.289 57.662 56.400 -0.045 0.000 0.800 471 E CB -0.178 29.498 29.700 -0.040 0.000 0.746 471 E HN 0.493 nan 8.360 nan 0.000 0.452 472 I N 0.004 120.398 120.570 -0.294 0.000 2.700 472 I HA -0.204 3.967 4.170 0.001 0.000 0.261 472 I C -0.027 175.798 176.117 -0.487 0.000 1.219 472 I CA 0.621 61.640 61.300 -0.468 0.000 1.463 472 I CB -0.145 37.419 38.000 -0.725 0.000 1.092 472 I HN 0.054 nan 8.210 nan 0.000 0.452 473 Y N 1.297 121.594 120.300 -0.004 0.000 2.464 473 Y HA 0.358 4.908 4.550 0.001 0.000 0.326 473 Y C 0.796 176.699 175.900 0.004 0.000 0.969 473 Y CA -1.256 56.839 58.100 -0.009 0.000 1.270 473 Y CB 0.369 38.825 38.460 -0.007 0.000 1.103 473 Y HN -0.134 nan 8.280 nan 0.000 0.491 474 K N 1.112 121.585 120.400 0.122 0.000 2.260 474 K HA 0.081 4.401 4.320 0.001 0.000 0.191 474 K C -0.004 176.653 176.600 0.095 0.000 1.076 474 K CA 0.654 56.988 56.287 0.078 0.000 1.077 474 K CB 0.191 32.714 32.500 0.039 0.000 1.423 474 K HN 0.491 nan 8.250 nan 0.000 0.462 475 D N 0.084 120.532 120.400 0.079 0.000 2.539 475 D HA 0.185 4.826 4.640 0.001 0.000 0.232 475 D C -0.043 176.344 176.300 0.145 0.000 1.256 475 D CA 0.130 54.186 54.000 0.093 0.000 0.810 475 D CB 0.648 41.479 40.800 0.051 0.000 1.090 475 D HN 0.226 nan 8.370 nan 0.000 0.519 476 L N 0.000 121.302 121.223 0.131 0.000 2.949 476 L HA 0.000 4.341 4.340 0.001 0.000 0.249 476 L CA 0.000 54.934 54.840 0.156 0.000 0.813 476 L CB 0.000 42.107 42.059 0.080 0.000 0.961 476 L HN 0.000 nan 8.230 nan 0.000 0.502