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 2f4b_1_A 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 Y 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 0.000 176.601 176.600 0.001 0.000 1.382 207 E CA 0.000 56.401 56.400 0.002 0.000 0.976 207 E CB 0.000 29.702 29.700 0.003 0.000 0.812 208 S N 1.674 117.373 115.700 -0.003 0.000 2.369 208 S HA -0.250 4.215 4.470 -0.008 0.000 0.225 208 S C 1.631 176.232 174.600 0.001 0.000 1.043 208 S CA 2.369 60.566 58.200 -0.004 0.000 1.074 208 S CB 0.037 63.233 63.200 -0.007 0.000 0.962 208 S HN 0.563 nan 8.310 nan 0.000 0.433 209 A N 0.916 123.738 122.820 0.003 0.000 1.968 209 A HA -0.042 4.273 4.320 -0.008 0.000 0.217 209 A C 1.793 179.385 177.584 0.013 0.000 1.169 209 A CA 1.601 53.642 52.037 0.008 0.000 0.638 209 A CB -0.668 18.336 19.000 0.007 0.000 0.812 209 A HN 0.508 nan 8.150 nan 0.000 0.446 210 D N 0.429 120.836 120.400 0.011 0.000 2.104 210 D HA -0.144 4.491 4.640 -0.008 0.000 0.194 210 D C 1.917 178.231 176.300 0.022 0.000 0.994 210 D CA 1.150 55.158 54.000 0.013 0.000 0.830 210 D CB -0.366 40.440 40.800 0.009 0.000 0.959 210 D HN 0.456 nan 8.370 nan 0.000 0.452 211 L N 0.476 121.710 121.223 0.019 0.000 2.056 211 L HA -0.112 4.224 4.340 -0.008 0.000 0.207 211 L C 2.500 179.390 176.870 0.033 0.000 1.078 211 L CA 0.901 55.755 54.840 0.024 0.000 0.749 211 L CB -0.249 41.815 42.059 0.008 0.000 0.901 211 L HN -0.041 nan 8.230 nan 0.000 0.433 212 R N 0.268 120.784 120.500 0.026 0.000 2.115 212 R HA -0.032 4.303 4.340 -0.008 0.000 0.230 212 R C 2.273 178.606 176.300 0.055 0.000 1.111 212 R CA 1.317 57.437 56.100 0.033 0.000 0.976 212 R CB -0.837 29.475 30.300 0.019 0.000 0.870 212 R HN 0.330 nan 8.270 nan 0.000 0.445 213 A N 1.410 124.261 122.820 0.051 0.000 1.930 213 A HA -0.111 4.204 4.320 -0.008 0.000 0.217 213 A C 2.180 179.825 177.584 0.101 0.000 1.175 213 A CA 0.863 52.939 52.037 0.065 0.000 0.627 213 A CB -0.401 18.622 19.000 0.038 0.000 0.815 213 A HN 0.186 nan 8.150 nan 0.000 0.443 214 L N -0.073 121.206 121.223 0.092 0.000 2.017 214 L HA -0.054 4.281 4.340 -0.008 0.000 0.208 214 L C 2.697 179.674 176.870 0.177 0.000 1.073 214 L CA 2.182 57.104 54.840 0.136 0.000 0.745 214 L CB -1.008 41.111 42.059 0.100 0.000 0.894 214 L HN 0.346 nan 8.230 nan 0.000 0.432 215 A N -0.583 122.314 122.820 0.129 0.000 1.892 215 A HA -0.303 4.012 4.320 -0.008 0.000 0.218 215 A C 2.379 180.062 177.584 0.165 0.000 1.188 215 A CA 2.291 54.403 52.037 0.125 0.000 0.631 215 A CB -0.676 18.368 19.000 0.073 0.000 0.822 215 A HN 0.421 nan 8.150 nan 0.000 0.447 216 K N -0.798 119.700 120.400 0.164 0.000 2.103 216 K HA -0.118 4.197 4.320 -0.008 0.000 0.204 216 K C 1.831 178.558 176.600 0.213 0.000 1.052 216 K CA 1.780 58.184 56.287 0.196 0.000 0.945 216 K CB -0.618 31.972 32.500 0.150 0.000 0.722 216 K HN 0.679 nan 8.250 nan 0.000 0.443 217 H N 0.263 119.401 119.070 0.113 0.000 2.290 217 H HA -0.072 4.480 4.556 -0.007 0.000 0.298 217 H C 1.682 177.090 175.328 0.133 0.000 1.087 217 H CA 2.483 58.587 56.048 0.094 0.000 1.291 217 H CB -0.312 29.486 29.762 0.060 0.000 1.369 217 H HN 0.150 nan 8.280 nan 0.000 0.492 218 L N -0.975 120.247 121.223 -0.002 0.000 2.017 218 L HA -0.200 4.135 4.340 -0.008 0.000 0.208 218 L C 2.354 179.387 176.870 0.272 0.000 1.073 218 L CA 1.505 56.392 54.840 0.077 0.000 0.745 218 L CB -0.687 41.512 42.059 0.233 0.000 0.894 218 L HN 0.337 nan 8.230 nan 0.000 0.432 219 Y N 1.030 121.391 120.300 0.101 0.000 2.256 219 Y HA -0.292 4.253 4.550 -0.010 0.000 0.288 219 Y C 2.087 178.076 175.900 0.147 0.000 1.155 219 Y CA 1.673 59.824 58.100 0.084 0.000 1.203 219 Y CB -0.412 38.060 38.460 0.021 0.000 0.980 219 Y HN 0.234 nan 8.280 nan 0.000 0.530 220 D N -1.051 119.335 120.400 -0.025 0.000 2.103 220 D HA -0.137 4.498 4.640 -0.008 0.000 0.199 220 D C 2.254 178.516 176.300 -0.062 0.000 0.978 220 D CA 1.784 55.713 54.000 -0.117 0.000 0.829 220 D CB 0.050 40.823 40.800 -0.044 0.000 0.981 220 D HN 0.340 nan 8.370 nan 0.000 0.464 221 S N -0.660 115.013 115.700 -0.044 0.000 2.383 221 S HA -0.182 4.284 4.470 -0.008 0.000 0.227 221 S C 1.724 176.434 174.600 0.182 0.000 1.026 221 S CA 0.580 58.787 58.200 0.013 0.000 0.981 221 S CB -0.569 62.583 63.200 -0.079 0.000 0.818 221 S HN 0.378 nan 8.310 nan 0.000 0.472 222 Y N 3.059 123.490 120.300 0.219 0.000 2.070 222 Y HA -0.214 4.330 4.550 -0.010 0.000 0.280 222 Y C 2.055 177.999 175.900 0.074 0.000 1.148 222 Y CA 1.468 59.666 58.100 0.164 0.000 1.125 222 Y CB -0.530 38.046 38.460 0.193 0.000 0.975 222 Y HN 0.069 nan 8.280 nan 0.000 0.492 223 I N 0.893 121.590 120.570 0.212 0.000 2.185 223 I HA -0.373 3.792 4.170 -0.008 0.000 0.246 223 I C 2.110 178.193 176.117 -0.057 0.000 1.088 223 I CA 1.898 63.207 61.300 0.015 0.000 1.347 223 I CB -1.354 36.549 38.000 -0.161 0.000 1.041 223 I HN 0.380 nan 8.210 nan 0.000 0.415 224 K N 0.337 120.690 120.400 -0.077 0.000 2.155 224 K HA -0.030 4.285 4.320 -0.008 0.000 0.203 224 K C 2.037 178.526 176.600 -0.185 0.000 1.052 224 K CA 1.449 57.673 56.287 -0.106 0.000 0.948 224 K CB -0.075 32.374 32.500 -0.085 0.000 0.728 224 K HN 0.255 nan 8.250 nan 0.000 0.448 225 S N 0.087 115.589 115.700 -0.330 0.000 2.486 225 S HA 0.131 4.596 4.470 -0.008 0.000 0.220 225 S C -0.046 174.118 174.600 -0.727 0.000 1.011 225 S CA 0.143 57.986 58.200 -0.595 0.000 0.921 225 S CB 0.174 62.869 63.200 -0.843 0.000 0.785 225 S HN 0.054 nan 8.310 nan 0.000 0.517 226 F N 1.472 121.264 119.950 -0.264 0.000 2.500 226 F HA 0.439 4.960 4.527 -0.009 0.000 0.349 226 F C -2.203 173.477 175.800 -0.200 0.000 1.127 226 F CA -2.490 55.331 58.000 -0.298 0.000 0.998 226 F CB 1.232 39.908 39.000 -0.540 0.000 1.237 226 F HN -0.137 nan 8.300 nan 0.000 0.439 227 P HA -0.143 nan 4.420 nan 0.000 0.216 227 P C 0.289 177.611 177.300 0.037 0.000 1.153 227 P CA 0.949 64.057 63.100 0.014 0.000 0.848 227 P CB 0.432 32.137 31.700 0.008 0.000 0.787 228 L N 1.132 122.380 121.223 0.042 0.000 2.315 228 L HA 0.254 4.589 4.340 -0.008 0.000 0.278 228 L C 0.369 177.266 176.870 0.045 0.000 1.088 228 L CA -0.476 54.392 54.840 0.046 0.000 0.899 228 L CB -0.840 41.243 42.059 0.041 0.000 1.277 228 L HN -0.039 nan 8.230 nan 0.000 0.431 229 T N -0.192 114.412 114.554 0.083 0.000 2.770 229 T HA 0.196 4.541 4.350 -0.008 0.000 0.281 229 T C 1.145 175.929 174.700 0.140 0.000 0.981 229 T CA -0.275 61.911 62.100 0.144 0.000 0.955 229 T CB 0.996 70.006 68.868 0.236 0.000 1.060 229 T HN 0.545 nan 8.240 nan 0.000 0.531 230 K N 0.175 120.685 120.400 0.184 0.000 2.025 230 K HA -0.040 4.275 4.320 -0.008 0.000 0.207 230 K C 2.545 179.216 176.600 0.119 0.000 1.049 230 K CA 1.124 57.495 56.287 0.140 0.000 0.933 230 K CB -0.946 31.639 32.500 0.143 0.000 0.714 230 K HN 0.695 nan 8.250 nan 0.000 0.438 231 A N 1.736 124.634 122.820 0.131 0.000 1.915 231 A HA -0.275 4.040 4.320 -0.008 0.000 0.220 231 A C 1.944 179.584 177.584 0.093 0.000 1.198 231 A CA 2.239 54.340 52.037 0.107 0.000 0.647 231 A CB -0.517 18.558 19.000 0.125 0.000 0.825 231 A HN 0.391 nan 8.150 nan 0.000 0.456 232 K N -0.852 119.609 120.400 0.100 0.000 2.116 232 K HA 0.111 4.426 4.320 -0.008 0.000 0.203 232 K C 2.345 178.993 176.600 0.080 0.000 1.052 232 K CA 0.846 57.183 56.287 0.083 0.000 0.952 232 K CB -0.258 32.290 32.500 0.080 0.000 0.729 232 K HN 0.451 nan 8.250 nan 0.000 0.446 233 A N 1.775 124.648 122.820 0.088 0.000 1.898 233 A HA -0.147 4.168 4.320 -0.008 0.000 0.216 233 A C 2.009 179.646 177.584 0.088 0.000 1.181 233 A CA 1.213 53.306 52.037 0.093 0.000 0.620 233 A CB -0.234 18.826 19.000 0.099 0.000 0.819 233 A HN 0.081 nan 8.150 nan 0.000 0.442 234 R N 0.049 120.598 120.500 0.081 0.000 2.081 234 R HA -0.024 4.312 4.340 -0.008 0.000 0.235 234 R C 2.347 178.678 176.300 0.051 0.000 1.131 234 R CA 1.434 57.574 56.100 0.067 0.000 0.960 234 R CB -1.621 28.715 30.300 0.060 0.000 0.856 234 R HN 0.522 nan 8.270 nan 0.000 0.436 235 A N 1.138 123.989 122.820 0.052 0.000 1.908 235 A HA -0.121 4.194 4.320 -0.008 0.000 0.218 235 A C 2.359 179.964 177.584 0.035 0.000 1.181 235 A CA 1.384 53.446 52.037 0.041 0.000 0.627 235 A CB -0.540 18.486 19.000 0.045 0.000 0.818 235 A HN 0.213 nan 8.150 nan 0.000 0.445 236 I N -0.559 120.039 120.570 0.046 0.000 2.202 236 I HA -0.243 3.922 4.170 -0.008 0.000 0.242 236 I C 2.389 178.518 176.117 0.020 0.000 1.091 236 I CA 1.127 62.452 61.300 0.043 0.000 1.368 236 I CB -0.344 37.697 38.000 0.067 0.000 1.058 236 I HN 0.274 nan 8.210 nan 0.000 0.410 237 L N -0.266 120.975 121.223 0.031 0.000 2.131 237 L HA -0.220 4.115 4.340 -0.008 0.000 0.210 237 L C 2.389 179.233 176.870 -0.044 0.000 1.092 237 L CA 1.468 56.303 54.840 -0.007 0.000 0.759 237 L CB -0.491 41.601 42.059 0.055 0.000 0.903 237 L HN 0.255 nan 8.230 nan 0.000 0.435 238 T N -1.671 112.875 114.554 -0.012 0.000 3.060 238 T HA 0.185 4.530 4.350 -0.008 0.000 0.249 238 T C 1.131 175.820 174.700 -0.019 0.000 1.079 238 T CA 0.731 62.822 62.100 -0.016 0.000 1.013 238 T CB 0.207 69.077 68.868 0.004 0.000 0.975 238 T HN 0.594 nan 8.240 nan 0.000 0.518 239 G N 1.663 110.454 108.800 -0.015 0.000 2.132 239 G HA2 -0.224 3.731 3.960 -0.008 0.000 0.234 239 G HA3 -0.224 3.731 3.960 -0.008 0.000 0.234 239 G C 0.777 175.678 174.900 0.001 0.000 0.989 239 G CA 0.497 45.590 45.100 -0.012 0.000 0.676 239 G HN 0.496 nan 8.290 nan 0.000 0.522 240 K N -0.394 120.011 120.400 0.009 0.000 2.418 240 K HA 0.127 4.442 4.320 -0.008 0.000 0.195 240 K C 1.539 178.149 176.600 0.018 0.000 1.035 240 K CA 0.904 57.199 56.287 0.013 0.000 1.003 240 K CB 0.195 32.705 32.500 0.016 0.000 0.793 240 K HN 0.380 nan 8.250 nan 0.000 0.494 241 T N -1.221 113.346 114.554 0.022 0.000 2.897 241 T HA 0.116 4.461 4.350 -0.008 0.000 0.278 241 T C 0.296 175.011 174.700 0.024 0.000 0.981 241 T CA -0.226 61.889 62.100 0.026 0.000 0.973 241 T CB 1.536 70.424 68.868 0.033 0.000 1.092 241 T HN -0.075 nan 8.240 nan 0.000 0.543 242 T N 0.561 115.131 114.554 0.026 0.000 3.487 242 T HA 0.237 4.582 4.350 -0.008 0.000 0.287 242 T C 0.431 175.150 174.700 0.031 0.000 1.004 242 T CA -0.385 61.730 62.100 0.025 0.000 0.977 242 T CB -0.447 68.432 68.868 0.019 0.000 1.180 242 T HN 0.676 nan 8.240 nan 0.000 0.490 243 D N 1.897 122.320 120.400 0.039 0.000 2.214 243 D HA 0.072 4.707 4.640 -0.008 0.000 0.217 243 D C 0.315 176.653 176.300 0.065 0.000 0.973 243 D CA 0.290 54.319 54.000 0.048 0.000 0.880 243 D CB 0.222 41.052 40.800 0.049 0.000 1.031 243 D HN 0.589 nan 8.370 nan 0.000 0.468 244 K N 0.600 121.043 120.400 0.071 0.000 2.530 244 K HA 0.218 4.533 4.320 -0.008 0.000 0.338 244 K C -1.214 175.441 176.600 0.092 0.000 1.340 244 K CA -0.316 56.029 56.287 0.098 0.000 1.096 244 K CB 0.699 33.271 32.500 0.121 0.000 1.398 244 K HN -0.081 nan 8.250 nan 0.000 0.503 245 S N 3.737 119.487 115.700 0.083 0.000 2.525 245 S HA 0.180 4.645 4.470 -0.008 0.000 0.285 245 S C -1.449 173.206 174.600 0.092 0.000 1.283 245 S CA -0.660 57.579 58.200 0.064 0.000 1.072 245 S CB -0.031 63.195 63.200 0.043 0.000 0.867 245 S HN 0.487 nan 8.310 nan 0.000 0.492 246 P HA 0.166 nan 4.420 nan 0.000 0.271 246 P C -0.646 176.755 177.300 0.168 0.000 1.216 246 P CA -0.455 62.731 63.100 0.142 0.000 0.776 246 P CB 0.216 32.008 31.700 0.154 0.000 0.881 247 F N 4.055 124.059 119.950 0.089 0.000 2.472 247 F HA 0.196 4.717 4.527 -0.008 0.000 0.364 247 F C 0.233 176.118 175.800 0.142 0.000 1.090 247 F CA -0.352 57.700 58.000 0.086 0.000 1.188 247 F CB 0.600 39.625 39.000 0.042 0.000 1.105 247 F HN 0.138 nan 8.300 nan 0.000 0.536 248 V N 8.628 128.302 119.914 -0.400 0.000 2.432 248 V HA 0.426 4.541 4.120 -0.008 0.000 0.275 248 V C -0.352 175.649 176.094 -0.154 0.000 1.043 248 V CA -0.474 61.775 62.300 -0.085 0.000 0.925 248 V CB 0.682 32.577 31.823 0.120 0.000 0.985 248 V HN 0.684 nan 8.190 nan 0.000 0.466 249 I N 8.234 128.844 120.570 0.066 0.000 2.328 249 I HA 0.400 4.565 4.170 -0.008 0.000 0.287 249 I C 0.092 176.146 176.117 -0.104 0.000 1.012 249 I CA -0.323 60.937 61.300 -0.066 0.000 1.195 249 I CB 1.064 39.074 38.000 0.017 0.000 1.350 249 I HN 0.905 nan 8.210 nan 0.000 0.464 250 Y N 3.246 123.365 120.300 -0.302 0.000 2.540 250 Y HA 0.432 4.977 4.550 -0.008 0.000 0.257 250 Y C -0.236 175.424 175.900 -0.399 0.000 1.090 250 Y CA -0.761 57.213 58.100 -0.211 0.000 1.242 250 Y CB 0.213 38.630 38.460 -0.072 0.000 1.325 250 Y HN 0.494 nan 8.280 nan 0.000 0.544 251 D N -1.488 118.219 120.400 -1.154 0.000 2.779 251 D HA 0.125 4.761 4.640 -0.008 0.000 0.331 251 D C 0.445 176.254 176.300 -0.818 0.000 1.331 251 D CA -0.588 52.918 54.000 -0.822 0.000 0.866 251 D CB 0.542 41.082 40.800 -0.433 0.000 1.409 251 D HN -0.062 nan 8.370 nan 0.000 0.486 252 M N 0.379 119.789 119.600 -0.317 0.000 2.099 252 M HA 0.029 4.504 4.480 -0.008 0.000 0.262 252 M C 1.374 177.567 176.300 -0.178 0.000 1.067 252 M CA 1.635 56.847 55.300 -0.146 0.000 1.124 252 M CB -1.093 31.504 32.600 -0.005 0.000 1.353 252 M HN 0.395 nan 8.290 nan 0.000 0.410 253 N N -0.472 118.112 118.700 -0.193 0.000 2.142 253 N HA -0.084 4.652 4.740 -0.008 0.000 0.186 253 N C 1.744 177.157 175.510 -0.161 0.000 1.023 253 N CA 1.753 54.720 53.050 -0.138 0.000 0.852 253 N CB -0.589 37.837 38.487 -0.102 0.000 0.998 253 N HN 0.495 nan 8.380 nan 0.000 0.424 254 S N 0.579 116.079 115.700 -0.332 0.000 2.406 254 S HA -0.033 4.432 4.470 -0.008 0.000 0.228 254 S C 2.026 176.592 174.600 -0.057 0.000 1.020 254 S CA 0.324 58.393 58.200 -0.218 0.000 0.965 254 S CB -0.556 62.302 63.200 -0.571 0.000 0.798 254 S HN 0.211 nan 8.310 nan 0.000 0.488 255 L N 1.418 122.503 121.223 -0.230 0.000 2.012 255 L HA 0.016 4.351 4.340 -0.008 0.000 0.210 255 L C 2.628 179.471 176.870 -0.046 0.000 1.073 255 L CA 2.174 56.946 54.840 -0.114 0.000 0.748 255 L CB -0.534 41.445 42.059 -0.134 0.000 0.891 255 L HN 0.451 nan 8.230 nan 0.000 0.431 256 M N -1.236 118.328 119.600 -0.059 0.000 2.086 256 M HA -0.281 4.195 4.480 -0.008 0.000 0.261 256 M C 2.368 178.626 176.300 -0.070 0.000 1.067 256 M CA 2.474 57.743 55.300 -0.051 0.000 1.116 256 M CB -0.177 32.398 32.600 -0.043 0.000 1.348 256 M HN 0.499 nan 8.290 nan 0.000 0.407 257 M N -0.287 119.283 119.600 -0.051 0.000 2.159 257 M HA -0.075 4.400 4.480 -0.008 0.000 0.263 257 M C 1.834 177.922 176.300 -0.354 0.000 1.063 257 M CA 2.056 57.297 55.300 -0.098 0.000 1.110 257 M CB -0.453 32.192 32.600 0.076 0.000 1.374 257 M HN 0.419 nan 8.290 nan 0.000 0.411 258 G N -0.127 108.484 108.800 -0.314 0.000 2.394 258 G HA2 -0.150 3.805 3.960 -0.008 0.000 0.215 258 G HA3 -0.150 3.805 3.960 -0.008 0.000 0.215 258 G C 1.221 175.932 174.900 -0.315 0.000 1.165 258 G CA 0.677 45.445 45.100 -0.554 0.000 0.784 258 G HN 0.562 nan 8.290 nan 0.000 0.535 259 E N 0.450 120.552 120.200 -0.164 0.000 2.001 259 E HA -0.132 4.213 4.350 -0.008 0.000 0.195 259 E C 1.843 178.351 176.600 -0.153 0.000 1.002 259 E CA 0.982 57.307 56.400 -0.126 0.000 0.819 259 E CB -0.236 29.419 29.700 -0.075 0.000 0.769 259 E HN 0.163 nan 8.360 nan 0.000 0.454 260 D N 0.572 120.888 120.400 -0.140 0.000 2.429 260 D HA -0.126 4.509 4.640 -0.008 0.000 0.230 260 D C 1.414 177.605 176.300 -0.181 0.000 1.005 260 D CA 0.635 54.554 54.000 -0.134 0.000 0.963 260 D CB 0.003 40.742 40.800 -0.102 0.000 0.872 260 D HN -0.047 nan 8.370 nan 0.000 0.524 261 K N 0.365 120.604 120.400 -0.269 0.000 1.964 261 K HA -0.003 4.312 4.320 -0.008 0.000 0.218 261 K C 0.673 177.138 176.600 -0.224 0.000 1.043 261 K CA 0.523 56.612 56.287 -0.329 0.000 0.966 261 K CB -0.412 31.794 32.500 -0.489 0.000 0.739 261 K HN 0.123 nan 8.250 nan 0.000 0.443 262 I N 1.566 122.016 120.570 -0.199 0.000 2.726 262 I HA -0.374 3.792 4.170 -0.008 0.000 0.126 262 I C 0.812 176.870 176.117 -0.098 0.000 0.882 262 I CA 0.578 61.811 61.300 -0.112 0.000 2.786 262 I CB -0.406 37.535 38.000 -0.099 0.000 0.548 262 I HN 0.336 nan 8.210 nan 0.000 0.352 263 K N 2.563 122.924 120.400 -0.066 0.000 2.550 263 K HA 0.182 4.497 4.320 -0.008 0.000 0.205 263 K C 0.899 177.660 176.600 0.268 0.000 1.429 263 K CA 0.657 56.960 56.287 0.028 0.000 0.997 263 K CB 0.573 33.095 32.500 0.037 0.000 1.328 263 K HN 0.571 nan 8.250 nan 0.000 0.546 264 F N 0.008 120.062 119.950 0.173 0.000 2.772 264 F HA 0.501 5.023 4.527 -0.008 0.000 0.316 264 F C -0.405 175.386 175.800 -0.016 0.000 1.114 264 F CA -0.722 57.386 58.000 0.181 0.000 1.191 264 F CB 0.485 39.526 39.000 0.068 0.000 1.065 264 F HN -0.362 nan 8.300 nan 0.000 0.534 265 K N 1.619 121.955 120.400 -0.108 0.000 2.690 265 K HA 0.346 4.661 4.320 -0.008 0.000 0.243 265 K C -1.022 175.601 176.600 0.039 0.000 0.982 265 K CA -0.364 55.807 56.287 -0.193 0.000 0.955 265 K CB 1.313 33.638 32.500 -0.292 0.000 1.185 265 K HN 0.392 nan 8.250 nan 0.000 0.467 266 H N 0.994 120.015 119.070 -0.082 0.000 3.463 266 H HA 0.458 5.009 4.556 -0.008 0.000 0.213 266 H C 0.118 175.401 175.328 -0.075 0.000 1.629 266 H CA -1.261 54.743 56.048 -0.074 0.000 1.681 266 H CB 0.888 30.625 29.762 -0.042 0.000 1.239 266 H HN 0.185 nan 8.280 nan 0.000 0.948 267 I N 1.567 122.193 120.570 0.093 0.000 2.472 267 I HA 0.093 4.258 4.170 -0.008 0.000 0.290 267 I C -0.005 176.087 176.117 -0.042 0.000 1.016 267 I CA -0.102 61.191 61.300 -0.011 0.000 1.348 267 I CB 1.321 39.310 38.000 -0.017 0.000 1.417 267 I HN 0.539 nan 8.210 nan 0.000 0.521 268 T N 4.035 118.512 114.554 -0.127 0.000 2.929 268 T HA 0.303 4.648 4.350 -0.008 0.000 0.284 268 T C -2.139 172.447 174.700 -0.190 0.000 1.014 268 T CA -1.735 60.269 62.100 -0.161 0.000 1.051 268 T CB 1.235 69.899 68.868 -0.340 0.000 1.028 268 T HN 0.322 nan 8.240 nan 0.000 0.485 269 P HA 0.068 nan 4.420 nan 0.000 0.261 269 P C 0.239 177.637 177.300 0.164 0.000 1.297 269 P CA 0.076 63.268 63.100 0.154 0.000 0.757 269 P CB -0.744 31.136 31.700 0.299 0.000 1.149 270 L N -2.744 118.317 121.223 -0.271 0.000 2.416 270 L HA 0.376 4.711 4.340 -0.008 0.000 0.272 270 L C 0.569 177.415 176.870 -0.040 0.000 1.161 270 L CA -1.140 53.592 54.840 -0.181 0.000 0.845 270 L CB 0.101 41.784 42.059 -0.626 0.000 1.119 270 L HN -0.295 nan 8.230 nan 0.000 0.464 271 Q N 2.627 122.460 119.800 0.055 0.000 2.436 271 Q HA -0.074 4.261 4.340 -0.008 0.000 0.292 271 Q C 0.704 176.699 176.000 -0.007 0.000 1.229 271 Q CA 0.701 56.524 55.803 0.034 0.000 1.008 271 Q CB 0.304 29.080 28.738 0.063 0.000 1.220 271 Q HN 0.792 nan 8.270 nan 0.000 0.432 272 E N 3.787 123.972 120.200 -0.026 0.000 2.038 272 E HA -0.179 4.166 4.350 -0.008 0.000 0.195 272 E C -0.097 176.482 176.600 -0.035 0.000 1.000 272 E CA 1.509 57.880 56.400 -0.048 0.000 0.803 272 E CB -0.166 29.505 29.700 -0.050 0.000 0.750 272 E HN 0.870 nan 8.360 nan 0.000 0.448 273 Q N -1.736 118.052 119.800 -0.019 0.000 2.795 273 Q HA 0.342 4.677 4.340 -0.008 0.000 0.225 273 Q C -0.877 175.119 176.000 -0.007 0.000 0.967 273 Q CA -0.182 55.613 55.803 -0.013 0.000 1.105 273 Q CB 0.674 29.399 28.738 -0.020 0.000 1.759 273 Q HN -0.035 nan 8.270 nan 0.000 0.514 274 S N 1.424 117.123 115.700 -0.001 0.000 3.022 274 S HA 0.369 4.834 4.470 -0.008 0.000 0.247 274 S C -0.977 173.624 174.600 0.002 0.000 0.845 274 S CA 0.042 58.243 58.200 0.002 0.000 1.104 274 S CB 0.385 63.590 63.200 0.008 0.000 1.228 274 S HN 0.577 nan 8.310 nan 0.000 0.532 275 K N 0.665 121.063 120.400 -0.004 0.000 2.395 275 K HA 0.374 4.689 4.320 -0.008 0.000 0.272 275 K C -0.890 175.697 176.600 -0.021 0.000 0.984 275 K CA -0.927 55.354 56.287 -0.009 0.000 0.816 275 K CB 1.054 33.550 32.500 -0.007 0.000 1.504 275 K HN 0.328 nan 8.250 nan 0.000 0.375 276 E N -0.112 120.066 120.200 -0.037 0.000 2.816 276 E HA 0.059 4.404 4.350 -0.008 0.000 0.260 276 E C 0.639 177.202 176.600 -0.062 0.000 1.414 276 E CA -0.574 55.797 56.400 -0.048 0.000 1.074 276 E CB 0.290 29.954 29.700 -0.060 0.000 1.123 276 E HN 0.151 nan 8.360 nan 0.000 0.664 277 V N 0.145 120.025 119.914 -0.056 0.000 2.302 277 V HA -0.206 3.909 4.120 -0.008 0.000 0.243 277 V C 2.265 178.289 176.094 -0.117 0.000 1.036 277 V CA 2.223 64.503 62.300 -0.033 0.000 1.020 277 V CB -1.055 30.792 31.823 0.041 0.000 0.657 277 V HN 0.822 nan 8.190 nan 0.000 0.453 278 A N -0.001 122.682 122.820 -0.228 0.000 1.917 278 A HA -0.231 4.085 4.320 -0.008 0.000 0.219 278 A C 2.088 179.218 177.584 -0.758 0.000 1.182 278 A CA 2.227 53.982 52.037 -0.469 0.000 0.633 278 A CB -0.607 18.068 19.000 -0.542 0.000 0.819 278 A HN 0.452 nan 8.150 nan 0.000 0.448 279 I N -0.988 119.212 120.570 -0.617 0.000 2.353 279 I HA -0.109 4.056 4.170 -0.008 0.000 0.248 279 I C 2.485 178.561 176.117 -0.067 0.000 1.119 279 I CA 1.437 62.502 61.300 -0.392 0.000 1.417 279 I CB -0.291 37.598 38.000 -0.185 0.000 1.078 279 I HN 0.323 nan 8.210 nan 0.000 0.421 280 R N 0.363 120.826 120.500 -0.063 0.000 2.193 280 R HA 0.023 4.358 4.340 -0.008 0.000 0.213 280 R C 2.182 178.496 176.300 0.024 0.000 1.055 280 R CA 0.795 56.896 56.100 0.002 0.000 0.995 280 R CB -0.045 30.251 30.300 -0.006 0.000 0.893 280 R HN 0.292 nan 8.270 nan 0.000 0.459 281 I N 0.116 120.699 120.570 0.021 0.000 2.286 281 I HA -0.239 3.926 4.170 -0.008 0.000 0.245 281 I C 1.931 178.114 176.117 0.110 0.000 1.104 281 I CA 0.796 62.134 61.300 0.064 0.000 1.397 281 I CB -0.264 37.776 38.000 0.066 0.000 1.072 281 I HN 0.143 nan 8.210 nan 0.000 0.417 282 F N 2.069 122.007 119.950 -0.020 0.000 2.091 282 F HA -0.299 4.223 4.527 -0.008 0.000 0.299 282 F C 2.648 178.473 175.800 0.042 0.000 1.103 282 F CA 1.812 59.840 58.000 0.046 0.000 1.228 282 F CB -0.424 38.682 39.000 0.176 0.000 0.984 282 F HN 0.095 nan 8.300 nan 0.000 0.477 283 Q N -0.238 119.574 119.800 0.020 0.000 2.124 283 Q HA -0.131 4.204 4.340 -0.008 0.000 0.202 283 Q C 2.517 178.496 176.000 -0.036 0.000 0.977 283 Q CA 1.422 57.200 55.803 -0.041 0.000 0.850 283 Q CB -1.034 27.741 28.738 0.061 0.000 0.901 283 Q HN 0.586 nan 8.270 nan 0.000 0.429 284 G N 0.644 109.437 108.800 -0.012 0.000 2.408 284 G HA2 -0.217 3.738 3.960 -0.008 0.000 0.217 284 G HA3 -0.217 3.738 3.960 -0.008 0.000 0.217 284 G C 1.573 176.484 174.900 0.017 0.000 1.150 284 G CA 0.750 45.853 45.100 0.004 0.000 0.776 284 G HN 0.336 nan 8.290 nan 0.000 0.542 285 C N 0.034 119.311 119.300 -0.039 0.000 2.413 285 C HA -0.105 4.350 4.460 -0.008 0.000 0.277 285 C C 2.909 177.834 174.990 -0.108 0.000 1.228 285 C CA 1.169 60.147 59.018 -0.067 0.000 1.731 285 C CB -0.961 26.718 27.740 -0.102 0.000 2.042 285 C HN 0.527 nan 8.230 nan 0.000 0.468 286 Q N -0.649 119.017 119.800 -0.223 0.000 2.014 286 Q HA -0.263 4.072 4.340 -0.008 0.000 0.207 286 Q C 2.056 178.012 176.000 -0.074 0.000 0.993 286 Q CA 2.214 57.908 55.803 -0.181 0.000 0.850 286 Q CB -0.497 28.114 28.738 -0.212 0.000 0.916 286 Q HN 0.793 nan 8.270 nan 0.000 0.417 287 F N 1.299 121.167 119.950 -0.136 0.000 2.091 287 F HA -0.312 4.211 4.527 -0.007 0.000 0.299 287 F C 2.489 178.209 175.800 -0.133 0.000 1.103 287 F CA 1.847 59.774 58.000 -0.121 0.000 1.228 287 F CB 0.009 38.965 39.000 -0.074 0.000 0.984 287 F HN -0.054 nan 8.300 nan 0.000 0.477 288 R N 1.109 121.755 120.500 0.242 0.000 2.073 288 R HA -0.118 4.217 4.340 -0.008 0.000 0.229 288 R C 2.422 178.672 176.300 -0.084 0.000 1.120 288 R CA 1.937 58.115 56.100 0.130 0.000 0.967 288 R CB -1.263 29.108 30.300 0.118 0.000 0.862 288 R HN 0.419 nan 8.270 nan 0.000 0.436 289 S N -0.688 114.943 115.700 -0.116 0.000 2.419 289 S HA -0.082 4.383 4.470 -0.008 0.000 0.233 289 S C 1.962 176.401 174.600 -0.268 0.000 1.016 289 S CA 1.225 59.310 58.200 -0.192 0.000 0.974 289 S CB -0.543 62.569 63.200 -0.146 0.000 0.786 289 S HN 0.105 nan 8.310 nan 0.000 0.492 290 V N 2.034 121.750 119.914 -0.330 0.000 2.307 290 V HA -0.119 3.996 4.120 -0.008 0.000 0.245 290 V C 2.873 178.721 176.094 -0.411 0.000 1.045 290 V CA 1.999 64.028 62.300 -0.451 0.000 1.024 290 V CB -0.790 30.590 31.823 -0.737 0.000 0.651 290 V HN 0.530 nan 8.190 nan 0.000 0.449 291 E N 0.147 120.089 120.200 -0.429 0.000 2.070 291 E HA -0.292 4.053 4.350 -0.008 0.000 0.197 291 E C 2.299 178.786 176.600 -0.189 0.000 1.004 291 E CA 1.622 57.848 56.400 -0.290 0.000 0.805 291 E CB -0.279 29.312 29.700 -0.182 0.000 0.744 291 E HN 0.592 nan 8.360 nan 0.000 0.451 292 A N 0.721 123.434 122.820 -0.178 0.000 1.930 292 A HA -0.126 4.189 4.320 -0.008 0.000 0.217 292 A C 2.472 179.969 177.584 -0.145 0.000 1.175 292 A CA 1.066 53.023 52.037 -0.133 0.000 0.627 292 A CB -0.510 18.384 19.000 -0.176 0.000 0.815 292 A HN 0.125 nan 8.150 nan 0.000 0.443 293 V N 0.040 119.823 119.914 -0.217 0.000 2.332 293 V HA -0.345 3.770 4.120 -0.008 0.000 0.248 293 V C 2.630 178.633 176.094 -0.151 0.000 1.055 293 V CA 2.350 64.524 62.300 -0.209 0.000 1.038 293 V CB -0.933 30.744 31.823 -0.243 0.000 0.651 293 V HN 0.665 nan 8.190 nan 0.000 0.450 294 Q N -0.435 119.270 119.800 -0.157 0.000 2.119 294 Q HA -0.227 4.108 4.340 -0.008 0.000 0.201 294 Q C 2.283 178.204 176.000 -0.130 0.000 0.972 294 Q CA 1.746 57.469 55.803 -0.133 0.000 0.847 294 Q CB -0.160 28.493 28.738 -0.141 0.000 0.903 294 Q HN 0.699 nan 8.270 nan 0.000 0.433 295 E N 0.605 120.731 120.200 -0.124 0.000 2.047 295 E HA -0.150 4.195 4.350 -0.008 0.000 0.191 295 E C 1.945 178.427 176.600 -0.197 0.000 0.987 295 E CA 0.902 57.187 56.400 -0.192 0.000 0.799 295 E CB -0.030 29.615 29.700 -0.091 0.000 0.752 295 E HN 0.323 nan 8.360 nan 0.000 0.449 296 I N 1.002 121.577 120.570 0.009 0.000 2.286 296 I HA -0.261 3.904 4.170 -0.008 0.000 0.248 296 I C 2.301 178.412 176.117 -0.010 0.000 1.115 296 I CA 1.096 62.457 61.300 0.102 0.000 1.392 296 I CB -0.437 37.596 38.000 0.055 0.000 1.065 296 I HN 0.132 nan 8.210 nan 0.000 0.418 297 T N -0.070 114.438 114.554 -0.078 0.000 2.684 297 T HA -0.259 4.086 4.350 -0.008 0.000 0.267 297 T C 1.796 176.426 174.700 -0.116 0.000 1.036 297 T CA 1.673 63.714 62.100 -0.098 0.000 1.148 297 T CB -0.297 68.528 68.868 -0.073 0.000 0.863 297 T HN 0.437 nan 8.240 nan 0.000 0.436 298 E N -0.196 119.928 120.200 -0.127 0.000 2.058 298 E HA -0.215 4.130 4.350 -0.008 0.000 0.194 298 E C 2.053 178.560 176.600 -0.154 0.000 0.997 298 E CA 1.220 57.535 56.400 -0.142 0.000 0.801 298 E CB -0.254 29.339 29.700 -0.179 0.000 0.746 298 E HN 0.603 nan 8.360 nan 0.000 0.450 299 Y N 0.675 120.781 120.300 -0.323 0.000 2.165 299 Y HA -0.210 4.338 4.550 -0.004 0.000 0.286 299 Y C 2.029 177.803 175.900 -0.209 0.000 1.155 299 Y CA 1.717 59.651 58.100 -0.276 0.000 1.164 299 Y CB -0.632 37.680 38.460 -0.248 0.000 0.978 299 Y HN 0.137 nan 8.280 nan 0.000 0.513 300 A N 0.482 123.121 122.820 -0.303 0.000 1.933 300 A HA -0.203 4.112 4.320 -0.008 0.000 0.218 300 A C 2.211 179.392 177.584 -0.671 0.000 1.175 300 A CA 1.866 53.509 52.037 -0.656 0.000 0.628 300 A CB -0.560 17.931 19.000 -0.848 0.000 0.814 300 A HN 0.534 nan 8.150 nan 0.000 0.444 301 K N 0.430 120.646 120.400 -0.305 0.000 2.209 301 K HA -0.126 4.189 4.320 -0.008 0.000 0.204 301 K C 2.180 178.758 176.600 -0.036 0.000 1.048 301 K CA 1.539 57.809 56.287 -0.030 0.000 0.940 301 K CB -0.234 32.273 32.500 0.011 0.000 0.729 301 K HN 0.678 nan 8.250 nan 0.000 0.451 302 S N 0.793 116.395 115.700 -0.162 0.000 2.489 302 S HA 0.001 4.466 4.470 -0.008 0.000 0.228 302 S C 0.916 175.497 174.600 -0.032 0.000 0.995 302 S CA -0.045 58.096 58.200 -0.099 0.000 0.934 302 S CB -0.425 62.638 63.200 -0.228 0.000 0.771 302 S HN 0.109 nan 8.310 nan 0.000 0.522 303 I N 3.359 123.824 120.570 -0.174 0.000 2.587 303 I HA 0.206 4.371 4.170 -0.008 0.000 0.284 303 I C -2.416 173.755 176.117 0.090 0.000 1.134 303 I CA -2.153 59.110 61.300 -0.062 0.000 1.410 303 I CB 0.373 38.294 38.000 -0.131 0.000 1.392 303 I HN 0.010 nan 8.210 nan 0.000 0.545 304 P HA 0.037 nan 4.420 nan 0.000 0.263 304 P C 0.812 178.158 177.300 0.076 0.000 1.195 304 P CA 0.721 63.854 63.100 0.055 0.000 0.762 304 P CB 0.649 32.349 31.700 -0.001 0.000 0.799 305 G N 2.597 111.439 108.800 0.070 0.000 2.254 305 G HA2 -0.352 3.604 3.960 -0.008 0.000 0.225 305 G HA3 -0.352 3.604 3.960 -0.008 0.000 0.225 305 G C 0.839 175.776 174.900 0.062 0.000 1.003 305 G CA 0.088 45.220 45.100 0.053 0.000 0.622 305 G HN 0.480 nan 8.290 nan 0.000 0.507 306 F N 2.361 122.303 119.950 -0.014 0.000 2.075 306 F HA -0.022 4.504 4.527 -0.002 0.000 0.297 306 F C 2.699 178.488 175.800 -0.018 0.000 1.113 306 F CA 3.141 61.131 58.000 -0.017 0.000 1.218 306 F CB -0.254 38.729 39.000 -0.028 0.000 0.984 306 F HN 0.455 nan 8.300 nan 0.000 0.472 307 V N -1.546 118.402 119.914 0.056 0.000 3.444 307 V HA -0.088 4.027 4.120 -0.008 0.000 0.271 307 V C 0.937 176.978 176.094 -0.089 0.000 1.188 307 V CA 1.769 64.047 62.300 -0.036 0.000 1.168 307 V CB -1.507 30.351 31.823 0.058 0.000 0.810 307 V HN 0.400 nan 8.190 nan 0.000 0.500 308 N N 0.273 118.919 118.700 -0.091 0.000 2.325 308 N HA 0.310 5.045 4.740 -0.008 0.000 0.182 308 N C 0.365 175.812 175.510 -0.106 0.000 1.088 308 N CA -0.089 52.916 53.050 -0.075 0.000 0.879 308 N CB 0.047 38.509 38.487 -0.042 0.000 0.983 308 N HN 0.424 nan 8.380 nan 0.000 0.471 309 L N 0.973 122.090 121.223 -0.177 0.000 2.464 309 L HA 0.051 4.386 4.340 -0.008 0.000 0.264 309 L C 0.798 177.566 176.870 -0.169 0.000 1.199 309 L CA -0.415 54.314 54.840 -0.186 0.000 0.818 309 L CB 0.310 42.200 42.059 -0.282 0.000 1.102 309 L HN 0.245 nan 8.230 nan 0.000 0.473 310 D N 1.324 121.650 120.400 -0.124 0.000 2.648 310 D HA -0.137 4.498 4.640 -0.008 0.000 0.229 310 D C 0.810 177.036 176.300 -0.123 0.000 1.119 310 D CA -0.031 53.910 54.000 -0.099 0.000 0.850 310 D CB 0.922 41.678 40.800 -0.074 0.000 1.169 310 D HN 0.428 nan 8.370 nan 0.000 0.489 311 L N 5.662 126.827 121.223 -0.097 0.000 2.083 311 L HA -0.181 4.154 4.340 -0.008 0.000 0.209 311 L C 1.784 178.610 176.870 -0.073 0.000 1.083 311 L CA 1.542 56.325 54.840 -0.094 0.000 0.752 311 L CB -0.557 41.466 42.059 -0.061 0.000 0.899 311 L HN 0.451 nan 8.230 nan 0.000 0.433 312 N N -0.072 118.596 118.700 -0.053 0.000 2.223 312 N HA -0.174 4.561 4.740 -0.008 0.000 0.185 312 N C 1.218 176.707 175.510 -0.036 0.000 1.016 312 N CA 1.519 54.549 53.050 -0.033 0.000 0.863 312 N CB -0.328 38.145 38.487 -0.023 0.000 0.983 312 N HN 0.466 nan 8.380 nan 0.000 0.429 313 D N 1.224 121.585 120.400 -0.066 0.000 2.183 313 D HA -0.075 4.560 4.640 -0.008 0.000 0.203 313 D C 1.989 178.234 176.300 -0.091 0.000 0.969 313 D CA 0.710 54.668 54.000 -0.070 0.000 0.842 313 D CB -0.142 40.603 40.800 -0.092 0.000 0.957 313 D HN 0.365 nan 8.370 nan 0.000 0.484 314 Q N 0.146 119.839 119.800 -0.179 0.000 2.050 314 Q HA -0.087 4.248 4.340 -0.008 0.000 0.202 314 Q C 2.339 178.378 176.000 0.065 0.000 0.980 314 Q CA 0.845 56.505 55.803 -0.238 0.000 0.840 314 Q CB 0.035 28.561 28.738 -0.352 0.000 0.898 314 Q HN 0.143 nan 8.270 nan 0.000 0.424 315 V N 0.547 120.477 119.914 0.027 0.000 2.287 315 V HA -0.286 3.829 4.120 -0.008 0.000 0.248 315 V C 2.175 178.310 176.094 0.067 0.000 1.053 315 V CA 2.242 64.570 62.300 0.048 0.000 1.027 315 V CB -0.809 31.024 31.823 0.017 0.000 0.646 315 V HN 0.440 nan 8.190 nan 0.000 0.447 316 T N 0.168 114.765 114.554 0.072 0.000 2.777 316 T HA -0.051 4.294 4.350 -0.008 0.000 0.266 316 T C 1.890 176.701 174.700 0.185 0.000 1.040 316 T CA 1.280 63.459 62.100 0.132 0.000 1.141 316 T CB -0.254 68.666 68.868 0.087 0.000 0.868 316 T HN 0.286 nan 8.240 nan 0.000 0.444 317 L N 0.207 121.520 121.223 0.151 0.000 2.079 317 L HA -0.075 4.260 4.340 -0.008 0.000 0.210 317 L C 2.422 179.393 176.870 0.168 0.000 1.081 317 L CA 1.019 55.971 54.840 0.186 0.000 0.752 317 L CB -0.503 41.727 42.059 0.286 0.000 0.896 317 L HN 0.228 nan 8.230 nan 0.000 0.433 318 L N -0.061 121.259 121.223 0.162 0.000 1.988 318 L HA -0.225 4.110 4.340 -0.008 0.000 0.207 318 L C 2.756 179.616 176.870 -0.018 0.000 1.071 318 L CA 1.489 56.369 54.840 0.066 0.000 0.744 318 L CB -0.353 41.757 42.059 0.085 0.000 0.893 318 L HN 0.136 nan 8.230 nan 0.000 0.433 319 K N -1.021 119.359 120.400 -0.033 0.000 2.052 319 K HA -0.288 4.027 4.320 -0.008 0.000 0.215 319 K C 1.994 178.395 176.600 -0.331 0.000 1.053 319 K CA 2.416 58.593 56.287 -0.183 0.000 0.934 319 K CB -0.334 32.056 32.500 -0.183 0.000 0.717 319 K HN 0.322 nan 8.250 nan 0.000 0.450 320 Y N -1.157 119.055 120.300 -0.146 0.000 2.517 320 Y HA 0.119 4.664 4.550 -0.008 0.000 0.281 320 Y C 2.241 178.087 175.900 -0.090 0.000 1.125 320 Y CA 0.725 58.687 58.100 -0.229 0.000 1.283 320 Y CB 0.308 38.579 38.460 -0.316 0.000 1.042 320 Y HN 0.218 nan 8.280 nan 0.000 0.547 321 G N -1.291 107.554 108.800 0.075 0.000 2.539 321 G HA2 -0.090 3.865 3.960 -0.008 0.000 0.215 321 G HA3 -0.090 3.865 3.960 -0.008 0.000 0.215 321 G C 1.672 176.551 174.900 -0.035 0.000 1.141 321 G CA 0.487 45.611 45.100 0.040 0.000 0.806 321 G HN 0.213 nan 8.290 nan 0.000 0.533 322 V N 0.596 120.453 119.914 -0.095 0.000 2.407 322 V HA -0.178 3.937 4.120 -0.008 0.000 0.248 322 V C 2.486 178.370 176.094 -0.351 0.000 1.055 322 V CA 2.152 64.318 62.300 -0.223 0.000 1.049 322 V CB -0.461 31.201 31.823 -0.269 0.000 0.662 322 V HN 0.496 nan 8.190 nan 0.000 0.455 323 H N -0.413 118.529 119.070 -0.213 0.000 2.436 323 H HA -0.034 4.517 4.556 -0.008 0.000 0.294 323 H C 2.292 177.454 175.328 -0.276 0.000 1.048 323 H CA 1.368 57.224 56.048 -0.319 0.000 1.353 323 H CB 0.092 29.760 29.762 -0.157 0.000 1.414 323 H HN 0.511 nan 8.280 nan 0.000 0.536 324 E N 0.402 120.625 120.200 0.039 0.000 2.058 324 E HA -0.185 4.160 4.350 -0.008 0.000 0.194 324 E C 1.903 178.435 176.600 -0.112 0.000 0.997 324 E CA 1.395 57.805 56.400 0.016 0.000 0.801 324 E CB -0.098 29.624 29.700 0.037 0.000 0.746 324 E HN 0.464 nan 8.360 nan 0.000 0.450 325 I N 0.825 121.299 120.570 -0.161 0.000 2.252 325 I HA -0.260 3.905 4.170 -0.008 0.000 0.245 325 I C 2.325 178.283 176.117 -0.265 0.000 1.102 325 I CA 0.934 62.120 61.300 -0.190 0.000 1.385 325 I CB -0.156 37.745 38.000 -0.164 0.000 1.064 325 I HN 0.089 nan 8.210 nan 0.000 0.414 326 I N -0.283 120.052 120.570 -0.391 0.000 2.163 326 I HA -0.345 3.820 4.170 -0.008 0.000 0.243 326 I C 2.350 178.194 176.117 -0.455 0.000 1.085 326 I CA 1.758 62.759 61.300 -0.499 0.000 1.347 326 I CB -0.429 37.133 38.000 -0.731 0.000 1.044 326 I HN 0.173 nan 8.210 nan 0.000 0.408 327 Y N 0.507 120.708 120.300 -0.165 0.000 2.263 327 Y HA -0.163 4.382 4.550 -0.008 0.000 0.292 327 Y C 2.840 178.653 175.900 -0.145 0.000 1.130 327 Y CA 1.153 59.141 58.100 -0.187 0.000 1.179 327 Y CB -1.516 36.764 38.460 -0.300 0.000 0.998 327 Y HN 0.107 nan 8.280 nan 0.000 0.532 328 T N 0.149 114.665 114.554 -0.063 0.000 2.684 328 T HA -0.241 4.104 4.350 -0.008 0.000 0.267 328 T C 1.907 176.587 174.700 -0.032 0.000 1.036 328 T CA 1.950 64.007 62.100 -0.072 0.000 1.148 328 T CB -0.358 68.519 68.868 0.015 0.000 0.863 328 T HN 0.302 nan 8.240 nan 0.000 0.436 329 M N -0.035 119.518 119.600 -0.077 0.000 2.388 329 M HA 0.143 4.618 4.480 -0.008 0.000 0.265 329 M C 2.130 178.401 176.300 -0.048 0.000 1.088 329 M CA 0.511 55.758 55.300 -0.090 0.000 1.134 329 M CB -0.272 32.173 32.600 -0.259 0.000 1.384 329 M HN 0.124 nan 8.290 nan 0.000 0.447 330 L N 1.151 122.350 121.223 -0.039 0.000 2.079 330 L HA -0.097 4.238 4.340 -0.008 0.000 0.210 330 L C 2.573 179.458 176.870 0.026 0.000 1.081 330 L CA 2.025 56.859 54.840 -0.009 0.000 0.752 330 L CB -0.841 41.227 42.059 0.015 0.000 0.896 330 L HN 0.238 nan 8.230 nan 0.000 0.433 331 A N -1.495 121.372 122.820 0.078 0.000 1.948 331 A HA -0.258 4.057 4.320 -0.008 0.000 0.220 331 A C 2.389 180.032 177.584 0.100 0.000 1.177 331 A CA 2.077 54.166 52.037 0.087 0.000 0.636 331 A CB -0.996 18.053 19.000 0.081 0.000 0.815 331 A HN 0.547 nan 8.150 nan 0.000 0.449 332 S N -0.334 115.429 115.700 0.104 0.000 2.420 332 S HA -0.092 4.373 4.470 -0.008 0.000 0.237 332 S C 1.399 176.059 174.600 0.100 0.000 1.023 332 S CA 1.437 59.703 58.200 0.109 0.000 0.991 332 S CB -0.341 62.917 63.200 0.098 0.000 0.792 332 S HN 0.568 nan 8.310 nan 0.000 0.488 333 L N -0.151 121.123 121.223 0.084 0.000 2.607 333 L HA 0.322 4.657 4.340 -0.008 0.000 0.228 333 L C 0.282 177.238 176.870 0.143 0.000 1.123 333 L CA 0.100 55.002 54.840 0.105 0.000 0.890 333 L CB -0.294 41.809 42.059 0.073 0.000 1.103 333 L HN 0.248 nan 8.230 nan 0.000 0.468 334 M N 0.568 120.248 119.600 0.134 0.000 2.508 334 M HA 0.314 4.789 4.480 -0.008 0.000 0.327 334 M C -0.568 175.883 176.300 0.251 0.000 1.160 334 M CA -0.548 54.864 55.300 0.187 0.000 0.980 334 M CB 2.121 34.755 32.600 0.056 0.000 1.693 334 M HN 0.048 nan 8.290 nan 0.000 0.452 335 N N 0.828 119.739 118.700 0.352 0.000 3.002 335 N HA 0.359 5.094 4.740 -0.008 0.000 0.331 335 N C -0.094 175.604 175.510 0.312 0.000 1.384 335 N CA -0.986 52.230 53.050 0.277 0.000 0.780 335 N CB 0.239 38.866 38.487 0.234 0.000 1.492 335 N HN 0.587 nan 8.380 nan 0.000 0.608 336 K N -1.589 118.935 120.400 0.207 0.000 2.360 336 K HA -0.047 4.268 4.320 -0.008 0.000 0.201 336 K C -0.303 176.344 176.600 0.079 0.000 1.046 336 K CA 1.458 57.835 56.287 0.150 0.000 0.945 336 K CB -0.147 32.405 32.500 0.087 0.000 0.750 336 K HN 0.367 nan 8.250 nan 0.000 0.464 337 D N 0.291 120.790 120.400 0.166 0.000 2.355 337 D HA 0.154 4.789 4.640 -0.008 0.000 0.206 337 D C 0.850 177.242 176.300 0.154 0.000 1.010 337 D CA 0.966 55.065 54.000 0.165 0.000 0.875 337 D CB 1.102 42.060 40.800 0.264 0.000 0.966 337 D HN 0.452 nan 8.370 nan 0.000 0.512 338 G N -0.521 108.415 108.800 0.225 0.000 2.323 338 G HA2 0.314 4.269 3.960 -0.008 0.000 0.291 338 G HA3 0.314 4.269 3.960 -0.008 0.000 0.291 338 G C -2.073 172.816 174.900 -0.019 0.000 1.278 338 G CA -0.321 44.684 45.100 -0.159 0.000 0.860 338 G HN 0.039 nan 8.290 nan 0.000 0.504 339 V N 0.536 120.238 119.914 -0.353 0.000 2.709 339 V HA 0.681 4.796 4.120 -0.008 0.000 0.308 339 V C -0.208 175.817 176.094 -0.115 0.000 1.062 339 V CA -0.900 61.351 62.300 -0.082 0.000 0.901 339 V CB 1.498 33.315 31.823 -0.011 0.000 1.003 339 V HN 0.769 nan 8.190 nan 0.000 0.425 340 L N 7.202 128.509 121.223 0.141 0.000 2.410 340 L HA 0.466 4.801 4.340 -0.008 0.000 0.273 340 L C -0.007 176.934 176.870 0.118 0.000 1.152 340 L CA 0.177 55.148 54.840 0.217 0.000 0.855 340 L CB 0.918 43.113 42.059 0.226 0.000 1.129 340 L HN 0.679 nan 8.230 nan 0.000 0.463 341 I N -0.934 119.709 120.570 0.122 0.000 3.145 341 I HA 0.487 4.652 4.170 -0.008 0.000 0.313 341 I C 0.294 176.459 176.117 0.081 0.000 1.122 341 I CA -0.996 60.355 61.300 0.086 0.000 0.987 341 I CB 1.954 40.002 38.000 0.080 0.000 1.236 341 I HN 0.563 nan 8.210 nan 0.000 0.453 342 S N 1.241 116.972 115.700 0.052 0.000 3.405 342 S HA -0.205 4.260 4.470 -0.008 0.000 0.373 342 S C 0.297 174.922 174.600 0.041 0.000 0.939 342 S CA 1.226 59.444 58.200 0.030 0.000 1.295 342 S CB -1.942 61.262 63.200 0.007 0.000 0.919 342 S HN 1.018 nan 8.310 nan 0.000 0.535 343 E N -1.684 118.545 120.200 0.048 0.000 2.791 343 E HA -0.228 4.117 4.350 -0.008 0.000 0.271 343 E C 0.925 177.563 176.600 0.063 0.000 1.044 343 E CA 0.838 57.268 56.400 0.049 0.000 0.814 343 E CB -2.244 27.477 29.700 0.036 0.000 1.400 343 E HN 2.004 nan 8.360 nan 0.000 0.423 344 G N -0.175 108.675 108.800 0.084 0.000 2.141 344 G HA2 -0.392 3.563 3.960 -0.008 0.000 0.242 344 G HA3 -0.392 3.563 3.960 -0.008 0.000 0.242 344 G C 0.580 175.548 174.900 0.114 0.000 0.982 344 G CA 0.566 45.730 45.100 0.107 0.000 0.662 344 G HN 0.397 nan 8.290 nan 0.000 0.527 345 Q N -0.481 119.379 119.800 0.100 0.000 2.398 345 Q HA 0.367 4.702 4.340 -0.008 0.000 0.204 345 Q C 1.455 177.547 176.000 0.152 0.000 0.932 345 Q CA 0.748 56.609 55.803 0.098 0.000 0.916 345 Q CB 0.643 29.405 28.738 0.041 0.000 1.024 345 Q HN 0.641 nan 8.270 nan 0.000 0.504 346 G N -0.173 108.735 108.800 0.179 0.000 2.605 346 G HA2 0.547 4.502 3.960 -0.008 0.000 0.296 346 G HA3 0.547 4.502 3.960 -0.008 0.000 0.296 346 G C -2.007 173.075 174.900 0.304 0.000 1.304 346 G CA -0.515 44.734 45.100 0.249 0.000 0.941 346 G HN 0.095 nan 8.290 nan 0.000 0.475 347 F N 1.288 121.323 119.950 0.142 0.000 2.579 347 F HA 0.652 5.174 4.527 -0.008 0.000 0.325 347 F C -0.395 175.498 175.800 0.154 0.000 1.162 347 F CA -1.028 57.051 58.000 0.132 0.000 0.946 347 F CB 2.046 41.104 39.000 0.097 0.000 1.211 347 F HN 0.433 nan 8.300 nan 0.000 0.447 348 M N 6.512 125.978 119.600 -0.223 0.000 2.205 348 M HA 0.359 4.834 4.480 -0.008 0.000 0.344 348 M C -0.316 175.861 176.300 -0.204 0.000 1.085 348 M CA -0.508 54.756 55.300 -0.061 0.000 1.001 348 M CB 1.400 34.072 32.600 0.119 0.000 1.626 348 M HN 0.764 nan 8.290 nan 0.000 0.442 349 T N 1.259 115.824 114.554 0.017 0.000 2.907 349 T HA 0.221 4.566 4.350 -0.008 0.000 0.298 349 T C 0.995 175.673 174.700 -0.037 0.000 1.017 349 T CA -0.500 61.601 62.100 0.001 0.000 1.118 349 T CB 1.176 70.148 68.868 0.173 0.000 0.948 349 T HN 0.950 nan 8.240 nan 0.000 0.531 350 R N 1.046 121.373 120.500 -0.287 0.000 2.096 350 R HA -0.164 4.171 4.340 -0.008 0.000 0.240 350 R C 2.118 178.278 176.300 -0.234 0.000 1.139 350 R CA 1.786 57.516 56.100 -0.616 0.000 0.952 350 R CB -0.212 29.530 30.300 -0.930 0.000 0.854 350 R HN 0.768 nan 8.270 nan 0.000 0.436 351 E N -0.253 119.892 120.200 -0.090 0.000 2.106 351 E HA -0.189 4.156 4.350 -0.008 0.000 0.192 351 E C 1.663 178.329 176.600 0.109 0.000 0.984 351 E CA 0.903 57.309 56.400 0.011 0.000 0.806 351 E CB -0.267 29.457 29.700 0.040 0.000 0.750 351 E HN 0.324 nan 8.360 nan 0.000 0.458 352 F N 1.321 121.279 119.950 0.013 0.000 2.113 352 F HA -0.123 4.399 4.527 -0.008 0.000 0.297 352 F C 2.105 177.932 175.800 0.044 0.000 1.103 352 F CA 1.053 59.077 58.000 0.039 0.000 1.248 352 F CB -0.453 38.577 39.000 0.050 0.000 0.999 352 F HN -0.086 nan 8.300 nan 0.000 0.475 353 L N 0.223 121.390 121.223 -0.094 0.000 2.131 353 L HA -0.205 4.130 4.340 -0.008 0.000 0.210 353 L C 2.534 179.357 176.870 -0.079 0.000 1.092 353 L CA 1.518 56.274 54.840 -0.140 0.000 0.759 353 L CB -0.672 41.446 42.059 0.098 0.000 0.903 353 L HN 0.096 nan 8.230 nan 0.000 0.435 354 K N -0.182 120.191 120.400 -0.044 0.000 2.288 354 K HA -0.125 4.190 4.320 -0.008 0.000 0.201 354 K C 2.267 178.849 176.600 -0.029 0.000 1.048 354 K CA 1.203 57.479 56.287 -0.017 0.000 0.956 354 K CB 0.092 32.578 32.500 -0.023 0.000 0.746 354 K HN 0.321 nan 8.250 nan 0.000 0.461 355 S N 0.284 115.948 115.700 -0.059 0.000 2.489 355 S HA 0.011 4.476 4.470 -0.008 0.000 0.228 355 S C 0.872 175.434 174.600 -0.063 0.000 0.995 355 S CA -0.138 58.039 58.200 -0.038 0.000 0.934 355 S CB -0.294 62.912 63.200 0.010 0.000 0.771 355 S HN 0.155 nan 8.310 nan 0.000 0.522 356 L N 3.228 124.382 121.223 -0.115 0.000 2.485 356 L HA 0.170 4.506 4.340 -0.008 0.000 0.275 356 L C 0.980 177.857 176.870 0.011 0.000 1.207 356 L CA -0.560 54.227 54.840 -0.087 0.000 0.855 356 L CB 0.277 42.282 42.059 -0.089 0.000 1.114 356 L HN 0.465 nan 8.230 nan 0.000 0.485 357 R N 2.840 123.356 120.500 0.027 0.000 2.619 357 R HA -0.070 4.265 4.340 -0.008 0.000 0.268 357 R C 0.938 177.297 176.300 0.099 0.000 0.990 357 R CA -0.228 55.906 56.100 0.056 0.000 1.092 357 R CB 0.406 30.738 30.300 0.054 0.000 0.935 357 R HN 0.631 nan 8.270 nan 0.000 0.415 358 K N 2.954 123.381 120.400 0.044 0.000 1.987 358 K HA -0.232 4.083 4.320 -0.008 0.000 0.232 358 K C -0.828 175.755 176.600 -0.029 0.000 1.034 358 K CA 2.533 58.818 56.287 -0.003 0.000 1.013 358 K CB -1.232 31.245 32.500 -0.038 0.000 0.736 358 K HN 0.642 nan 8.250 nan 0.000 0.446 359 P HA -0.191 nan 4.420 nan 0.000 0.216 359 P C 1.523 178.617 177.300 -0.343 0.000 1.157 359 P CA 1.842 64.756 63.100 -0.310 0.000 0.880 359 P CB -0.298 31.134 31.700 -0.446 0.000 0.791 360 F N 0.430 120.371 119.950 -0.015 0.000 2.206 360 F HA 0.048 4.570 4.527 -0.008 0.000 0.298 360 F C 2.816 178.689 175.800 0.121 0.000 1.090 360 F CA 1.410 59.517 58.000 0.178 0.000 1.323 360 F CB -1.757 37.312 39.000 0.115 0.000 1.028 360 F HN -0.044 nan 8.300 nan 0.000 0.492 361 G N -0.395 108.518 108.800 0.189 0.000 2.517 361 G HA2 -0.267 3.688 3.960 -0.008 0.000 0.222 361 G HA3 -0.267 3.688 3.960 -0.008 0.000 0.222 361 G C 1.268 176.199 174.900 0.051 0.000 1.109 361 G CA 1.522 46.670 45.100 0.079 0.000 0.746 361 G HN 0.281 nan 8.290 nan 0.000 0.576 362 D N -0.790 119.587 120.400 -0.038 0.000 2.350 362 D HA 0.085 4.720 4.640 -0.008 0.000 0.213 362 D C 1.575 177.801 176.300 -0.124 0.000 1.031 362 D CA -0.173 53.755 54.000 -0.120 0.000 0.861 362 D CB 0.001 40.666 40.800 -0.225 0.000 0.926 362 D HN 0.296 nan 8.370 nan 0.000 0.520 363 F N 0.620 120.587 119.950 0.028 0.000 2.502 363 F HA -0.036 4.486 4.527 -0.009 0.000 0.298 363 F C 2.183 178.063 175.800 0.133 0.000 1.111 363 F CA 0.781 58.832 58.000 0.085 0.000 1.445 363 F CB 0.091 39.193 39.000 0.169 0.000 1.081 363 F HN -0.064 nan 8.300 nan 0.000 0.558 364 M N -1.511 118.277 119.600 0.313 0.000 2.751 364 M HA 0.072 4.547 4.480 -0.008 0.000 0.252 364 M C 2.093 178.579 176.300 0.310 0.000 1.264 364 M CA 0.680 56.161 55.300 0.301 0.000 1.237 364 M CB -1.321 31.483 32.600 0.340 0.000 1.242 364 M HN -0.110 nan 8.290 nan 0.000 0.525 365 E N 1.618 121.994 120.200 0.294 0.000 2.108 365 E HA -0.178 4.167 4.350 -0.008 0.000 0.203 365 E C -0.963 175.770 176.600 0.221 0.000 1.022 365 E CA 2.291 58.858 56.400 0.278 0.000 0.823 365 E CB -1.524 28.256 29.700 0.134 0.000 0.744 365 E HN 0.227 nan 8.360 nan 0.000 0.456 366 P HA -0.130 nan 4.420 nan 0.000 0.216 366 P C 0.774 178.125 177.300 0.083 0.000 1.150 366 P CA 1.688 64.832 63.100 0.074 0.000 0.837 366 P CB 0.044 31.743 31.700 -0.002 0.000 0.786 367 K N -1.337 119.086 120.400 0.038 0.000 2.097 367 K HA -0.070 4.245 4.320 -0.008 0.000 0.206 367 K C 1.800 178.426 176.600 0.043 0.000 1.049 367 K CA 1.394 57.673 56.287 -0.013 0.000 0.933 367 K CB -1.355 31.077 32.500 -0.113 0.000 0.717 367 K HN 0.172 nan 8.250 nan 0.000 0.442 368 F N 1.335 121.356 119.950 0.119 0.000 2.163 368 F HA -0.057 4.465 4.527 -0.007 0.000 0.297 368 F C 2.052 177.909 175.800 0.095 0.000 1.094 368 F CA 1.150 59.211 58.000 0.102 0.000 1.290 368 F CB -0.271 38.774 39.000 0.075 0.000 1.017 368 F HN 0.100 nan 8.300 nan 0.000 0.483 369 E N -0.378 119.990 120.200 0.279 0.000 2.058 369 E HA -0.279 4.066 4.350 -0.008 0.000 0.194 369 E C 2.068 178.771 176.600 0.172 0.000 0.997 369 E CA 1.738 58.248 56.400 0.185 0.000 0.801 369 E CB -0.531 29.256 29.700 0.145 0.000 0.746 369 E HN 0.410 nan 8.360 nan 0.000 0.450 370 F N 1.541 121.526 119.950 0.059 0.000 2.095 370 F HA -0.224 4.298 4.527 -0.008 0.000 0.298 370 F C 2.174 178.029 175.800 0.092 0.000 1.104 370 F CA 1.575 59.605 58.000 0.051 0.000 1.232 370 F CB -0.413 38.581 39.000 -0.009 0.000 0.987 370 F HN -0.040 nan 8.300 nan 0.000 0.475 371 A N 0.133 122.907 122.820 -0.078 0.000 1.902 371 A HA -0.135 4.180 4.320 -0.008 0.000 0.217 371 A C 2.309 179.845 177.584 -0.079 0.000 1.181 371 A CA 2.067 54.014 52.037 -0.151 0.000 0.623 371 A CB -1.448 17.570 19.000 0.029 0.000 0.818 371 A HN 0.310 nan 8.150 nan 0.000 0.443 372 V N 0.023 119.947 119.914 0.016 0.000 2.407 372 V HA -0.268 3.847 4.120 -0.008 0.000 0.248 372 V C 2.447 178.523 176.094 -0.030 0.000 1.055 372 V CA 2.388 64.706 62.300 0.030 0.000 1.049 372 V CB -0.631 31.235 31.823 0.071 0.000 0.662 372 V HN 0.549 nan 8.190 nan 0.000 0.455 373 K N -0.987 119.376 120.400 -0.063 0.000 2.062 373 K HA -0.092 4.223 4.320 -0.008 0.000 0.205 373 K C 2.076 178.588 176.600 -0.146 0.000 1.051 373 K CA 1.417 57.652 56.287 -0.085 0.000 0.941 373 K CB -0.252 32.218 32.500 -0.050 0.000 0.719 373 K HN 0.424 nan 8.250 nan 0.000 0.440 374 F N 2.594 122.263 119.950 -0.469 0.000 2.186 374 F HA -0.147 4.374 4.527 -0.009 0.000 0.299 374 F C 1.677 177.298 175.800 -0.298 0.000 1.090 374 F CA 1.266 58.965 58.000 -0.502 0.000 1.307 374 F CB -0.062 38.365 39.000 -0.955 0.000 1.019 374 F HN 0.008 nan 8.300 nan 0.000 0.489 375 N N 0.738 119.391 118.700 -0.078 0.000 2.289 375 N HA -0.125 4.610 4.740 -0.008 0.000 0.184 375 N C 1.837 177.270 175.510 -0.128 0.000 1.016 375 N CA 1.152 54.160 53.050 -0.070 0.000 0.872 375 N CB -0.641 37.852 38.487 0.010 0.000 0.973 375 N HN 0.391 nan 8.380 nan 0.000 0.433 376 A N 0.382 123.120 122.820 -0.137 0.000 2.172 376 A HA 0.010 4.325 4.320 -0.008 0.000 0.216 376 A C 2.063 179.535 177.584 -0.186 0.000 1.154 376 A CA 0.531 52.492 52.037 -0.127 0.000 0.701 376 A CB -0.473 18.469 19.000 -0.098 0.000 0.789 376 A HN 0.238 nan 8.150 nan 0.000 0.465 377 L N -1.116 119.928 121.223 -0.299 0.000 2.376 377 L HA -0.029 4.306 4.340 -0.008 0.000 0.219 377 L C 0.457 177.109 176.870 -0.364 0.000 1.133 377 L CA 0.382 54.994 54.840 -0.380 0.000 0.816 377 L CB -0.501 41.202 42.059 -0.593 0.000 0.933 377 L HN 0.408 nan 8.230 nan 0.000 0.449 378 E N 1.220 121.259 120.200 -0.268 0.000 2.297 378 E HA -0.219 4.126 4.350 -0.008 0.000 0.228 378 E C -0.174 176.316 176.600 -0.183 0.000 1.213 378 E CA 0.295 56.593 56.400 -0.169 0.000 0.712 378 E CB -1.304 28.349 29.700 -0.077 0.000 1.202 378 E HN 0.450 nan 8.360 nan 0.000 0.376 379 L N 0.853 121.918 121.223 -0.263 0.000 2.436 379 L HA 0.125 4.461 4.340 -0.008 0.000 0.265 379 L C 1.033 177.882 176.870 -0.035 0.000 1.168 379 L CA 0.001 54.722 54.840 -0.199 0.000 0.815 379 L CB 0.373 42.264 42.059 -0.279 0.000 1.109 379 L HN 0.155 nan 8.230 nan 0.000 0.462 380 D N -1.251 119.162 120.400 0.021 0.000 2.592 380 D HA 0.136 4.771 4.640 -0.008 0.000 0.259 380 D C 0.291 176.551 176.300 -0.066 0.000 1.144 380 D CA -0.636 53.359 54.000 -0.009 0.000 1.080 380 D CB 0.569 41.353 40.800 -0.027 0.000 1.225 380 D HN 0.342 nan 8.370 nan 0.000 0.619 381 D N -0.560 119.796 120.400 -0.073 0.000 2.158 381 D HA -0.190 4.445 4.640 -0.008 0.000 0.197 381 D C 1.935 177.979 176.300 -0.427 0.000 0.995 381 D CA 2.181 56.068 54.000 -0.188 0.000 0.846 381 D CB -0.209 40.679 40.800 0.147 0.000 0.941 381 D HN 0.498 nan 8.370 nan 0.000 0.456 382 S N 0.747 116.140 115.700 -0.511 0.000 2.402 382 S HA -0.137 4.328 4.470 -0.008 0.000 0.229 382 S C 1.501 175.948 174.600 -0.254 0.000 1.021 382 S CA 0.889 58.704 58.200 -0.642 0.000 0.974 382 S CB -0.023 62.638 63.200 -0.898 0.000 0.800 382 S HN 0.060 nan 8.310 nan 0.000 0.484 383 D N 2.193 122.502 120.400 -0.151 0.000 2.097 383 D HA 0.004 4.639 4.640 -0.008 0.000 0.197 383 D C 2.083 178.404 176.300 0.035 0.000 0.984 383 D CA 1.132 55.122 54.000 -0.016 0.000 0.826 383 D CB -0.508 40.308 40.800 0.027 0.000 0.973 383 D HN 0.384 nan 8.370 nan 0.000 0.460 384 L N 1.072 122.286 121.223 -0.016 0.000 2.042 384 L HA -0.165 4.170 4.340 -0.008 0.000 0.210 384 L C 2.650 179.549 176.870 0.048 0.000 1.076 384 L CA 1.139 56.038 54.840 0.098 0.000 0.749 384 L CB -0.522 41.584 42.059 0.077 0.000 0.893 384 L HN -0.033 nan 8.230 nan 0.000 0.432 385 A N 0.496 123.172 122.820 -0.239 0.000 1.948 385 A HA -0.213 4.103 4.320 -0.008 0.000 0.220 385 A C 2.193 179.924 177.584 0.244 0.000 1.177 385 A CA 1.952 53.976 52.037 -0.021 0.000 0.636 385 A CB -0.723 18.264 19.000 -0.021 0.000 0.815 385 A HN 0.439 nan 8.150 nan 0.000 0.449 386 I N -2.434 118.255 120.570 0.199 0.000 2.333 386 I HA -0.111 4.054 4.170 -0.008 0.000 0.246 386 I C 2.304 178.588 176.117 0.278 0.000 1.106 386 I CA 1.104 62.547 61.300 0.238 0.000 1.411 386 I CB -0.436 37.680 38.000 0.194 0.000 1.082 386 I HN 0.361 nan 8.210 nan 0.000 0.420 387 F N 2.126 122.166 119.950 0.150 0.000 2.126 387 F HA -0.237 4.286 4.527 -0.007 0.000 0.299 387 F C 2.301 178.201 175.800 0.168 0.000 1.096 387 F CA 1.611 59.712 58.000 0.167 0.000 1.255 387 F CB -0.166 38.944 39.000 0.182 0.000 0.997 387 F HN -0.099 nan 8.300 nan 0.000 0.479 388 I N 0.579 121.190 120.570 0.069 0.000 2.394 388 I HA -0.199 3.966 4.170 -0.008 0.000 0.251 388 I C 2.661 178.814 176.117 0.061 0.000 1.136 388 I CA 1.333 62.610 61.300 -0.038 0.000 1.425 388 I CB -2.099 35.932 38.000 0.051 0.000 1.079 388 I HN 0.259 nan 8.210 nan 0.000 0.425 389 A N 0.295 123.239 122.820 0.206 0.000 1.929 389 A HA -0.089 4.226 4.320 -0.008 0.000 0.216 389 A C 2.526 180.157 177.584 0.079 0.000 1.176 389 A CA 1.172 53.316 52.037 0.179 0.000 0.628 389 A CB -0.762 18.363 19.000 0.209 0.000 0.816 389 A HN 0.214 nan 8.150 nan 0.000 0.444 390 V N 0.474 120.422 119.914 0.057 0.000 2.287 390 V HA -0.301 3.814 4.120 -0.008 0.000 0.248 390 V C 2.426 178.504 176.094 -0.027 0.000 1.053 390 V CA 2.130 64.455 62.300 0.041 0.000 1.027 390 V CB -0.713 31.163 31.823 0.089 0.000 0.646 390 V HN 0.588 nan 8.190 nan 0.000 0.447 391 I N -0.326 120.150 120.570 -0.158 0.000 2.118 391 I HA -0.317 3.848 4.170 -0.008 0.000 0.241 391 I C 2.298 178.395 176.117 -0.033 0.000 1.070 391 I CA 2.081 63.293 61.300 -0.147 0.000 1.327 391 I CB -0.411 37.425 38.000 -0.274 0.000 1.034 391 I HN 0.237 nan 8.210 nan 0.000 0.405 392 I N 0.152 120.716 120.570 -0.011 0.000 2.286 392 I HA -0.230 3.935 4.170 -0.008 0.000 0.248 392 I C 1.130 177.305 176.117 0.097 0.000 1.115 392 I CA 0.820 62.141 61.300 0.034 0.000 1.392 392 I CB -0.122 37.870 38.000 -0.014 0.000 1.065 392 I HN 0.163 nan 8.210 nan 0.000 0.418 393 L N 1.650 122.930 121.223 0.095 0.000 2.727 393 L HA 0.163 4.498 4.340 -0.008 0.000 0.237 393 L C 0.039 176.957 176.870 0.080 0.000 1.370 393 L CA 0.629 55.541 54.840 0.120 0.000 1.248 393 L CB -1.082 41.051 42.059 0.124 0.000 1.556 393 L HN 0.051 nan 8.230 nan 0.000 0.420 394 S N 0.067 115.808 115.700 0.068 0.000 2.448 394 S HA 0.366 4.832 4.470 -0.008 0.000 0.320 394 S C 1.302 175.919 174.600 0.028 0.000 1.071 394 S CA -0.462 57.765 58.200 0.045 0.000 1.113 394 S CB 1.600 64.825 63.200 0.042 0.000 0.972 394 S HN 0.625 nan 8.310 nan 0.000 0.465 395 G N 1.720 110.534 108.800 0.024 0.000 2.776 395 G HA2 -0.087 3.868 3.960 -0.008 0.000 0.209 395 G HA3 -0.087 3.868 3.960 -0.008 0.000 0.209 395 G C 0.726 175.618 174.900 -0.012 0.000 1.145 395 G CA 0.111 45.215 45.100 0.007 0.000 0.791 395 G HN 0.749 nan 8.290 nan 0.000 0.530 396 D N -0.393 119.999 120.400 -0.014 0.000 2.342 396 D HA 0.053 4.688 4.640 -0.008 0.000 0.221 396 D C 0.640 176.887 176.300 -0.089 0.000 1.101 396 D CA -0.487 53.495 54.000 -0.031 0.000 0.837 396 D CB 0.111 40.909 40.800 -0.002 0.000 0.938 396 D HN -0.125 nan 8.370 nan 0.000 0.508 397 R N 1.679 122.095 120.500 -0.140 0.000 2.442 397 R HA 0.294 4.629 4.340 -0.008 0.000 0.291 397 R C -2.305 173.770 176.300 -0.374 0.000 1.069 397 R CA -2.279 53.608 56.100 -0.354 0.000 1.022 397 R CB -0.646 29.466 30.300 -0.314 0.000 0.976 397 R HN 0.101 nan 8.270 nan 0.000 0.443 398 P HA 0.004 nan 4.420 nan 0.000 0.262 398 P C 0.552 177.737 177.300 -0.192 0.000 1.182 398 P CA 0.901 63.821 63.100 -0.300 0.000 0.761 398 P CB 0.457 31.984 31.700 -0.289 0.000 0.795 399 G N 2.127 110.874 108.800 -0.088 0.000 2.136 399 G HA2 -0.253 3.702 3.960 -0.008 0.000 0.242 399 G HA3 -0.253 3.702 3.960 -0.008 0.000 0.242 399 G C 0.012 174.891 174.900 -0.036 0.000 0.989 399 G CA -0.487 44.590 45.100 -0.038 0.000 0.682 399 G HN 0.454 nan 8.290 nan 0.000 0.522 400 L N -0.025 121.166 121.223 -0.054 0.000 2.456 400 L HA 0.277 4.613 4.340 -0.008 0.000 0.272 400 L C 2.075 178.927 176.870 -0.030 0.000 1.189 400 L CA -0.394 54.422 54.840 -0.040 0.000 0.846 400 L CB 0.649 42.681 42.059 -0.045 0.000 1.111 400 L HN 0.124 nan 8.230 nan 0.000 0.475 401 L N 1.902 123.108 121.223 -0.028 0.000 2.168 401 L HA 0.073 4.408 4.340 -0.008 0.000 0.203 401 L C 0.656 177.511 176.870 -0.024 0.000 1.078 401 L CA 0.684 55.509 54.840 -0.024 0.000 0.780 401 L CB -0.075 41.969 42.059 -0.025 0.000 0.939 401 L HN 0.599 nan 8.230 nan 0.000 0.451 402 N N -0.622 118.061 118.700 -0.030 0.000 2.696 402 N HA 0.200 4.935 4.740 -0.008 0.000 0.246 402 N C 0.421 175.917 175.510 -0.024 0.000 1.057 402 N CA -0.082 52.953 53.050 -0.026 0.000 0.867 402 N CB 1.608 40.076 38.487 -0.031 0.000 1.141 402 N HN -0.222 nan 8.380 nan 0.000 0.517 403 V N 2.763 122.667 119.914 -0.017 0.000 2.323 403 V HA -0.153 3.962 4.120 -0.008 0.000 0.244 403 V C 2.237 178.329 176.094 -0.003 0.000 1.041 403 V CA 1.418 63.711 62.300 -0.011 0.000 1.025 403 V CB -0.288 31.529 31.823 -0.010 0.000 0.656 403 V HN 0.513 nan 8.190 nan 0.000 0.451 404 K N 0.732 121.130 120.400 -0.003 0.000 2.063 404 K HA -0.134 4.181 4.320 -0.008 0.000 0.208 404 K C -0.258 176.344 176.600 0.004 0.000 1.048 404 K CA 1.780 58.069 56.287 0.003 0.000 0.928 404 K CB -1.427 31.074 32.500 0.002 0.000 0.713 404 K HN 0.363 nan 8.250 nan 0.000 0.442 405 P HA -0.144 nan 4.420 nan 0.000 0.216 405 P C 1.016 178.320 177.300 0.007 0.000 1.150 405 P CA 1.367 64.465 63.100 -0.003 0.000 0.837 405 P CB -0.001 31.687 31.700 -0.019 0.000 0.786 406 I N -0.427 120.147 120.570 0.006 0.000 2.179 406 I HA -0.247 3.918 4.170 -0.008 0.000 0.242 406 I C 2.286 178.428 176.117 0.040 0.000 1.088 406 I CA 1.605 62.922 61.300 0.027 0.000 1.357 406 I CB -0.748 37.264 38.000 0.020 0.000 1.051 406 I HN -0.011 nan 8.210 nan 0.000 0.409 407 E N 0.756 120.975 120.200 0.031 0.000 2.085 407 E HA -0.247 4.098 4.350 -0.008 0.000 0.194 407 E C 1.754 178.379 176.600 0.043 0.000 0.994 407 E CA 1.499 57.922 56.400 0.038 0.000 0.801 407 E CB -0.118 29.600 29.700 0.030 0.000 0.743 407 E HN 0.446 nan 8.360 nan 0.000 0.453 408 D N 0.508 120.929 120.400 0.034 0.000 2.117 408 D HA -0.125 4.510 4.640 -0.008 0.000 0.197 408 D C 1.945 178.271 176.300 0.044 0.000 0.987 408 D CA 0.844 54.865 54.000 0.035 0.000 0.829 408 D CB -0.147 40.667 40.800 0.024 0.000 0.961 408 D HN 0.164 nan 8.370 nan 0.000 0.460 409 I N 0.515 121.114 120.570 0.049 0.000 2.202 409 I HA -0.255 3.910 4.170 -0.008 0.000 0.242 409 I C 2.569 178.732 176.117 0.076 0.000 1.091 409 I CA 0.981 62.318 61.300 0.063 0.000 1.368 409 I CB -0.195 37.850 38.000 0.074 0.000 1.058 409 I HN 0.003 nan 8.210 nan 0.000 0.410 410 Q N 0.645 120.492 119.800 0.078 0.000 2.135 410 Q HA -0.308 4.027 4.340 -0.008 0.000 0.204 410 Q C 1.778 177.837 176.000 0.097 0.000 0.981 410 Q CA 2.338 58.194 55.803 0.089 0.000 0.856 410 Q CB -0.088 28.699 28.738 0.082 0.000 0.902 410 Q HN 0.506 nan 8.270 nan 0.000 0.425 411 D N -0.060 120.390 120.400 0.083 0.000 2.106 411 D HA -0.230 4.406 4.640 -0.008 0.000 0.191 411 D C 1.693 178.041 176.300 0.081 0.000 0.997 411 D CA 1.733 55.783 54.000 0.084 0.000 0.834 411 D CB -0.268 40.570 40.800 0.063 0.000 0.956 411 D HN 0.225 nan 8.370 nan 0.000 0.448 412 N N -0.643 118.098 118.700 0.068 0.000 2.120 412 N HA -0.107 4.628 4.740 -0.008 0.000 0.188 412 N C 1.820 177.376 175.510 0.076 0.000 1.024 412 N CA 1.052 54.138 53.050 0.061 0.000 0.852 412 N CB -0.244 38.274 38.487 0.052 0.000 1.003 412 N HN 0.290 nan 8.380 nan 0.000 0.424 413 L N -0.108 121.173 121.223 0.097 0.000 2.131 413 L HA -0.107 4.228 4.340 -0.008 0.000 0.210 413 L C 2.195 179.153 176.870 0.146 0.000 1.092 413 L CA 0.635 55.548 54.840 0.121 0.000 0.759 413 L CB -0.367 41.770 42.059 0.131 0.000 0.903 413 L HN 0.246 nan 8.230 nan 0.000 0.435 414 L N -0.803 120.516 121.223 0.161 0.000 2.056 414 L HA -0.227 4.108 4.340 -0.008 0.000 0.207 414 L C 2.701 179.636 176.870 0.109 0.000 1.078 414 L CA 1.336 56.319 54.840 0.237 0.000 0.749 414 L CB -0.395 41.829 42.059 0.275 0.000 0.901 414 L HN 0.345 nan 8.230 nan 0.000 0.433 415 Q N -0.477 119.351 119.800 0.047 0.000 2.119 415 Q HA -0.148 4.187 4.340 -0.008 0.000 0.201 415 Q C 2.413 178.383 176.000 -0.051 0.000 0.972 415 Q CA 1.447 57.227 55.803 -0.039 0.000 0.847 415 Q CB -0.242 28.492 28.738 -0.007 0.000 0.903 415 Q HN 0.540 nan 8.270 nan 0.000 0.433 416 A N 0.914 123.741 122.820 0.012 0.000 1.930 416 A HA -0.159 4.156 4.320 -0.008 0.000 0.217 416 A C 2.048 179.644 177.584 0.021 0.000 1.175 416 A CA 1.022 53.072 52.037 0.022 0.000 0.627 416 A CB -0.543 18.495 19.000 0.062 0.000 0.815 416 A HN 0.332 nan 8.150 nan 0.000 0.443 417 L N 0.160 121.423 121.223 0.067 0.000 2.017 417 L HA -0.149 4.187 4.340 -0.008 0.000 0.208 417 L C 2.245 179.101 176.870 -0.023 0.000 1.073 417 L CA 2.700 57.612 54.840 0.119 0.000 0.745 417 L CB -0.751 41.488 42.059 0.300 0.000 0.894 417 L HN 0.599 nan 8.230 nan 0.000 0.432 418 E N -0.900 119.103 120.200 -0.329 0.000 2.070 418 E HA -0.290 4.055 4.350 -0.008 0.000 0.197 418 E C 2.185 178.625 176.600 -0.266 0.000 1.004 418 E CA 1.726 57.743 56.400 -0.639 0.000 0.805 418 E CB -0.276 28.843 29.700 -0.969 0.000 0.744 418 E HN 0.419 nan 8.360 nan 0.000 0.451 419 L N 1.162 122.284 121.223 -0.169 0.000 2.017 419 L HA -0.205 4.130 4.340 -0.008 0.000 0.208 419 L C 2.474 179.312 176.870 -0.054 0.000 1.073 419 L CA 2.173 56.957 54.840 -0.093 0.000 0.745 419 L CB -0.888 41.133 42.059 -0.063 0.000 0.894 419 L HN 0.188 nan 8.230 nan 0.000 0.432 420 Q N -0.359 119.423 119.800 -0.031 0.000 2.077 420 Q HA -0.216 4.119 4.340 -0.008 0.000 0.206 420 Q C 2.061 178.069 176.000 0.012 0.000 0.989 420 Q CA 2.430 58.227 55.803 -0.010 0.000 0.853 420 Q CB -0.577 28.171 28.738 0.016 0.000 0.907 420 Q HN 0.616 nan 8.270 nan 0.000 0.418 421 L N -0.221 121.034 121.223 0.053 0.000 2.093 421 L HA -0.120 4.215 4.340 -0.008 0.000 0.208 421 L C 2.463 179.388 176.870 0.090 0.000 1.085 421 L CA 1.425 56.351 54.840 0.144 0.000 0.755 421 L CB -0.424 41.714 42.059 0.131 0.000 0.904 421 L HN 0.153 nan 8.230 nan 0.000 0.435 422 K N 0.188 120.596 120.400 0.013 0.000 2.097 422 K HA -0.099 4.216 4.320 -0.008 0.000 0.205 422 K C 2.083 178.672 176.600 -0.018 0.000 1.050 422 K CA 1.115 57.400 56.287 -0.004 0.000 0.938 422 K CB -0.072 32.406 32.500 -0.036 0.000 0.718 422 K HN 0.262 nan 8.250 nan 0.000 0.442 423 L N 0.372 121.573 121.223 -0.038 0.000 2.127 423 L HA -0.091 4.244 4.340 -0.008 0.000 0.203 423 L C 2.140 178.943 176.870 -0.112 0.000 1.080 423 L CA 0.689 55.492 54.840 -0.061 0.000 0.768 423 L CB -0.323 41.701 42.059 -0.058 0.000 0.924 423 L HN 0.147 nan 8.230 nan 0.000 0.444 424 N N -0.806 117.795 118.700 -0.167 0.000 2.270 424 N HA -0.106 4.629 4.740 -0.008 0.000 0.181 424 N C 0.450 175.595 175.510 -0.610 0.000 1.016 424 N CA 0.987 53.795 53.050 -0.402 0.000 0.870 424 N CB 0.234 38.441 38.487 -0.466 0.000 0.979 424 N HN 0.291 nan 8.380 nan 0.000 0.431 425 H N -0.896 118.144 119.070 -0.050 0.000 2.379 425 H HA 0.234 4.785 4.556 -0.009 0.000 0.229 425 H C -1.735 173.572 175.328 -0.037 0.000 1.423 425 H CA -1.235 54.785 56.048 -0.047 0.000 1.375 425 H CB 1.416 31.144 29.762 -0.057 0.000 1.592 425 H HN 0.240 nan 8.280 nan 0.000 0.507 426 P HA -0.144 nan 4.420 nan 0.000 0.218 426 P C 1.012 178.323 177.300 0.018 0.000 1.148 426 P CA 1.136 64.241 63.100 0.008 0.000 0.822 426 P CB 0.615 32.307 31.700 -0.014 0.000 0.784 427 E N -0.645 119.569 120.200 0.022 0.000 2.479 427 E HA 0.064 4.409 4.350 -0.008 0.000 0.193 427 E C 0.340 176.950 176.600 0.016 0.000 1.049 427 E CA -0.077 56.332 56.400 0.015 0.000 0.870 427 E CB 0.115 29.820 29.700 0.009 0.000 0.944 427 E HN 0.024 nan 8.360 nan 0.000 0.492 428 S N 1.040 116.758 115.700 0.030 0.000 2.473 428 S HA 0.123 4.588 4.470 -0.008 0.000 0.312 428 S C -0.197 174.404 174.600 0.002 0.000 1.087 428 S CA -0.343 57.859 58.200 0.004 0.000 1.077 428 S CB 0.586 63.774 63.200 -0.020 0.000 1.065 428 S HN 0.047 nan 8.310 nan 0.000 0.510 429 S N 3.738 119.437 115.700 -0.003 0.000 2.537 429 S HA 0.088 4.553 4.470 -0.008 0.000 0.286 429 S C 0.538 175.142 174.600 0.006 0.000 1.299 429 S CA 0.203 58.407 58.200 0.006 0.000 1.067 429 S CB 0.016 63.218 63.200 0.002 0.000 0.864 429 S HN 0.814 nan 8.310 nan 0.000 0.494 430 Q N 1.467 121.284 119.800 0.029 0.000 2.481 430 Q HA -0.207 4.128 4.340 -0.008 0.000 0.272 430 Q C 0.566 176.582 176.000 0.026 0.000 1.157 430 Q CA 0.705 56.534 55.803 0.043 0.000 0.935 430 Q CB -2.076 26.675 28.738 0.022 0.000 1.338 430 Q HN 0.791 nan 8.270 nan 0.000 0.494 431 L N -0.690 120.545 121.223 0.019 0.000 2.083 431 L HA -0.106 4.230 4.340 -0.008 0.000 0.209 431 L C 1.830 178.708 176.870 0.013 0.000 1.083 431 L CA 2.292 57.110 54.840 -0.037 0.000 0.752 431 L CB -0.527 41.483 42.059 -0.081 0.000 0.899 431 L HN 0.375 nan 8.230 nan 0.000 0.433 432 F N 0.510 120.428 119.950 -0.054 0.000 2.069 432 F HA -0.224 4.297 4.527 -0.010 0.000 0.298 432 F C 2.323 178.118 175.800 -0.008 0.000 1.113 432 F CA 1.840 59.826 58.000 -0.022 0.000 1.214 432 F CB -0.933 38.072 39.000 0.009 0.000 0.978 432 F HN 0.136 nan 8.300 nan 0.000 0.474 433 A N 0.295 123.034 122.820 -0.134 0.000 1.908 433 A HA -0.235 4.080 4.320 -0.008 0.000 0.218 433 A C 2.252 179.747 177.584 -0.148 0.000 1.181 433 A CA 2.058 53.968 52.037 -0.211 0.000 0.627 433 A CB -0.808 18.148 19.000 -0.074 0.000 0.818 433 A HN 0.508 nan 8.150 nan 0.000 0.445 434 K N -0.983 119.356 120.400 -0.101 0.000 2.063 434 K HA -0.137 4.178 4.320 -0.008 0.000 0.208 434 K C 1.896 178.425 176.600 -0.119 0.000 1.048 434 K CA 1.433 57.663 56.287 -0.095 0.000 0.928 434 K CB -0.345 32.093 32.500 -0.104 0.000 0.713 434 K HN 0.400 nan 8.250 nan 0.000 0.442 435 L N 1.204 122.320 121.223 -0.178 0.000 2.056 435 L HA -0.105 4.230 4.340 -0.008 0.000 0.207 435 L C 1.796 178.623 176.870 -0.072 0.000 1.078 435 L CA 1.503 56.198 54.840 -0.242 0.000 0.749 435 L CB -0.270 41.575 42.059 -0.356 0.000 0.901 435 L HN 0.135 nan 8.230 nan 0.000 0.433 436 L N -1.022 120.152 121.223 -0.082 0.000 2.093 436 L HA -0.218 4.117 4.340 -0.008 0.000 0.208 436 L C 2.593 179.503 176.870 0.067 0.000 1.085 436 L CA 1.156 56.007 54.840 0.019 0.000 0.755 436 L CB -0.614 41.326 42.059 -0.199 0.000 0.904 436 L HN 0.385 nan 8.230 nan 0.000 0.435 437 Q N -0.063 119.745 119.800 0.013 0.000 2.248 437 Q HA -0.213 4.122 4.340 -0.008 0.000 0.208 437 Q C 1.981 178.055 176.000 0.125 0.000 0.984 437 Q CA 1.102 56.934 55.803 0.048 0.000 0.875 437 Q CB -0.064 28.685 28.738 0.019 0.000 0.910 437 Q HN 0.341 nan 8.270 nan 0.000 0.433 438 K N 0.368 120.882 120.400 0.190 0.000 2.288 438 K HA -0.012 4.303 4.320 -0.008 0.000 0.201 438 K C 1.788 178.604 176.600 0.359 0.000 1.048 438 K CA 0.755 57.252 56.287 0.350 0.000 0.956 438 K CB -0.142 32.673 32.500 0.524 0.000 0.746 438 K HN 0.329 nan 8.250 nan 0.000 0.461 439 M N 0.605 120.405 119.600 0.334 0.000 2.195 439 M HA -0.190 4.285 4.480 -0.008 0.000 0.260 439 M C 2.219 178.597 176.300 0.130 0.000 1.066 439 M CA 2.148 57.592 55.300 0.240 0.000 1.089 439 M CB -0.580 32.144 32.600 0.206 0.000 1.377 439 M HN 0.235 nan 8.290 nan 0.000 0.411 440 T N -1.931 112.691 114.554 0.113 0.000 2.942 440 T HA -0.085 4.260 4.350 -0.008 0.000 0.265 440 T C 1.078 175.808 174.700 0.049 0.000 1.062 440 T CA 1.499 63.638 62.100 0.065 0.000 1.139 440 T CB -0.249 68.649 68.868 0.049 0.000 0.883 440 T HN 0.278 nan 8.240 nan 0.000 0.468 441 D N 1.208 121.664 120.400 0.094 0.000 2.183 441 D HA 0.086 4.722 4.640 -0.008 0.000 0.203 441 D C 2.028 178.280 176.300 -0.080 0.000 0.969 441 D CA 0.599 54.645 54.000 0.076 0.000 0.842 441 D CB -0.345 40.612 40.800 0.261 0.000 0.957 441 D HN 0.380 nan 8.370 nan 0.000 0.484 442 L N -0.065 121.094 121.223 -0.107 0.000 2.072 442 L HA -0.070 4.265 4.340 -0.008 0.000 0.205 442 L C 2.456 179.268 176.870 -0.096 0.000 1.079 442 L CA 0.767 55.477 54.840 -0.217 0.000 0.752 442 L CB -0.142 41.834 42.059 -0.140 0.000 0.906 442 L HN -0.074 nan 8.230 nan 0.000 0.436 443 R N 0.054 120.532 120.500 -0.037 0.000 2.096 443 R HA -0.150 4.185 4.340 -0.008 0.000 0.235 443 R C 2.281 178.513 176.300 -0.114 0.000 1.127 443 R CA 1.409 57.477 56.100 -0.054 0.000 0.968 443 R CB -0.157 30.122 30.300 -0.037 0.000 0.861 443 R HN 0.387 nan 8.270 nan 0.000 0.440 444 Q N -0.316 119.429 119.800 -0.092 0.000 2.119 444 Q HA -0.105 4.230 4.340 -0.008 0.000 0.201 444 Q C 1.900 177.834 176.000 -0.109 0.000 0.972 444 Q CA 1.126 56.874 55.803 -0.092 0.000 0.847 444 Q CB -0.045 28.659 28.738 -0.056 0.000 0.903 444 Q HN 0.326 nan 8.270 nan 0.000 0.433 445 I N 0.370 120.848 120.570 -0.154 0.000 2.208 445 I HA -0.231 3.934 4.170 -0.008 0.000 0.245 445 I C 2.282 178.298 176.117 -0.167 0.000 1.097 445 I CA 1.308 62.464 61.300 -0.241 0.000 1.363 445 I CB -0.958 36.766 38.000 -0.461 0.000 1.051 445 I HN 0.066 nan 8.210 nan 0.000 0.413 446 V N 0.945 120.825 119.914 -0.055 0.000 2.488 446 V HA -0.188 3.928 4.120 -0.008 0.000 0.246 446 V C 2.659 178.798 176.094 0.075 0.000 1.046 446 V CA 2.039 64.406 62.300 0.112 0.000 1.053 446 V CB -0.985 30.969 31.823 0.219 0.000 0.679 446 V HN 0.579 nan 8.190 nan 0.000 0.458 447 T N -2.198 112.315 114.554 -0.068 0.000 2.857 447 T HA -0.140 4.205 4.350 -0.008 0.000 0.266 447 T C 1.644 176.322 174.700 -0.036 0.000 1.048 447 T CA 1.313 63.359 62.100 -0.090 0.000 1.139 447 T CB -0.271 68.489 68.868 -0.180 0.000 0.874 447 T HN 0.518 nan 8.240 nan 0.000 0.455 448 E N 0.508 120.682 120.200 -0.044 0.000 2.049 448 E HA -0.239 4.106 4.350 -0.008 0.000 0.198 448 E C 2.154 178.740 176.600 -0.022 0.000 1.007 448 E CA 1.698 58.066 56.400 -0.052 0.000 0.809 448 E CB -0.308 29.349 29.700 -0.070 0.000 0.749 448 E HN 0.703 nan 8.360 nan 0.000 0.450 449 H N 0.170 119.218 119.070 -0.036 0.000 2.352 449 H HA -0.107 4.444 4.556 -0.008 0.000 0.299 449 H C 1.998 177.359 175.328 0.056 0.000 1.097 449 H CA 1.652 57.748 56.048 0.080 0.000 1.311 449 H CB -0.090 29.766 29.762 0.156 0.000 1.377 449 H HN -0.051 nan 8.280 nan 0.000 0.504 450 V N 0.551 120.530 119.914 0.109 0.000 2.392 450 V HA -0.296 3.819 4.120 -0.008 0.000 0.249 450 V C 2.263 178.300 176.094 -0.094 0.000 1.059 450 V CA 2.221 64.512 62.300 -0.014 0.000 1.051 450 V CB -0.470 31.419 31.823 0.109 0.000 0.658 450 V HN 0.561 nan 8.190 nan 0.000 0.455 451 Q N -0.985 118.762 119.800 -0.089 0.000 2.119 451 Q HA -0.152 4.183 4.340 -0.008 0.000 0.201 451 Q C 2.182 178.065 176.000 -0.195 0.000 0.972 451 Q CA 1.225 56.955 55.803 -0.122 0.000 0.847 451 Q CB -0.158 28.511 28.738 -0.115 0.000 0.903 451 Q HN 0.442 nan 8.270 nan 0.000 0.433 452 L N -0.084 120.971 121.223 -0.280 0.000 2.141 452 L HA -0.165 4.170 4.340 -0.008 0.000 0.209 452 L C 1.958 178.667 176.870 -0.269 0.000 1.094 452 L CA 1.076 55.627 54.840 -0.482 0.000 0.763 452 L CB -0.609 40.828 42.059 -1.037 0.000 0.908 452 L HN 0.188 nan 8.230 nan 0.000 0.437 453 L N -0.790 120.353 121.223 -0.133 0.000 1.990 453 L HA -0.238 4.097 4.340 -0.008 0.000 0.213 453 L C 2.644 179.431 176.870 -0.139 0.000 1.072 453 L CA 1.693 56.457 54.840 -0.125 0.000 0.755 453 L CB -1.100 40.790 42.059 -0.281 0.000 0.889 453 L HN 0.343 nan 8.230 nan 0.000 0.432 454 Q N -0.812 118.904 119.800 -0.140 0.000 2.181 454 Q HA -0.132 4.203 4.340 -0.008 0.000 0.205 454 Q C 2.384 178.309 176.000 -0.125 0.000 0.980 454 Q CA 1.364 57.100 55.803 -0.111 0.000 0.862 454 Q CB -0.653 28.032 28.738 -0.087 0.000 0.905 454 Q HN 0.409 nan 8.270 nan 0.000 0.429 455 V N 1.281 121.091 119.914 -0.172 0.000 2.295 455 V HA -0.240 3.875 4.120 -0.008 0.000 0.246 455 V C 2.373 178.346 176.094 -0.201 0.000 1.049 455 V CA 1.376 63.559 62.300 -0.195 0.000 1.024 455 V CB -0.572 31.093 31.823 -0.264 0.000 0.648 455 V HN 0.292 nan 8.190 nan 0.000 0.447 456 I N -0.183 120.241 120.570 -0.243 0.000 2.248 456 I HA -0.304 3.861 4.170 -0.008 0.000 0.248 456 I C 2.533 178.572 176.117 -0.130 0.000 1.107 456 I CA 1.729 62.877 61.300 -0.255 0.000 1.373 456 I CB -0.489 37.291 38.000 -0.366 0.000 1.055 456 I HN 0.360 nan 8.210 nan 0.000 0.418 457 K N 0.631 120.975 120.400 -0.093 0.000 2.209 457 K HA -0.159 4.156 4.320 -0.008 0.000 0.204 457 K C 1.975 178.548 176.600 -0.045 0.000 1.048 457 K CA 1.066 57.323 56.287 -0.050 0.000 0.940 457 K CB 0.008 32.484 32.500 -0.040 0.000 0.729 457 K HN 0.399 nan 8.250 nan 0.000 0.451 458 K N -0.263 120.099 120.400 -0.064 0.000 2.202 458 K HA -0.023 4.292 4.320 -0.008 0.000 0.201 458 K C 2.094 178.667 176.600 -0.044 0.000 1.051 458 K CA 1.480 57.736 56.287 -0.052 0.000 0.977 458 K CB 0.232 32.696 32.500 -0.060 0.000 0.792 458 K HN 0.203 nan 8.250 nan 0.000 0.469 459 T N -0.993 113.526 114.554 -0.058 0.000 3.044 459 T HA 0.093 4.438 4.350 -0.008 0.000 0.250 459 T C 0.486 175.184 174.700 -0.005 0.000 1.081 459 T CA -0.010 62.067 62.100 -0.039 0.000 1.040 459 T CB 0.246 69.076 68.868 -0.064 0.000 0.962 459 T HN -0.129 nan 8.240 nan 0.000 0.506 460 E N 2.060 122.258 120.200 -0.004 0.000 2.263 460 E HA 0.461 4.806 4.350 -0.008 0.000 0.264 460 E C 0.427 177.043 176.600 0.026 0.000 0.923 460 E CA -0.476 55.944 56.400 0.033 0.000 0.802 460 E CB 1.768 31.505 29.700 0.061 0.000 1.228 460 E HN 0.405 nan 8.360 nan 0.000 0.417 461 T N -1.939 112.636 114.554 0.036 0.000 3.560 461 T HA 0.105 4.450 4.350 -0.008 0.000 0.350 461 T C 0.372 175.096 174.700 0.040 0.000 1.264 461 T CA -0.513 61.606 62.100 0.031 0.000 0.924 461 T CB -0.058 68.826 68.868 0.027 0.000 1.997 461 T HN 0.183 nan 8.240 nan 0.000 0.553 462 D N 1.226 121.650 120.400 0.040 0.000 2.426 462 D HA 0.056 4.691 4.640 -0.008 0.000 0.261 462 D C 1.116 177.461 176.300 0.074 0.000 1.245 462 D CA 0.096 54.126 54.000 0.050 0.000 0.917 462 D CB 0.400 41.226 40.800 0.043 0.000 1.123 462 D HN 0.634 nan 8.370 nan 0.000 0.508 463 M N 1.204 120.858 119.600 0.090 0.000 2.751 463 M HA 0.084 4.559 4.480 -0.008 0.000 0.252 463 M C 0.325 176.728 176.300 0.171 0.000 1.264 463 M CA -0.032 55.354 55.300 0.144 0.000 1.237 463 M CB -0.238 32.440 32.600 0.130 0.000 1.242 463 M HN 0.227 nan 8.290 nan 0.000 0.525 464 S N 1.547 117.329 115.700 0.136 0.000 3.516 464 S HA -0.040 4.425 4.470 -0.008 0.000 0.562 464 S C -0.544 174.136 174.600 0.134 0.000 0.655 464 S CA -0.484 57.785 58.200 0.114 0.000 1.400 464 S CB -2.361 60.889 63.200 0.085 0.000 0.946 464 S HN 0.435 nan 8.310 nan 0.000 0.871 465 L N 4.121 125.425 121.223 0.135 0.000 2.453 465 L HA 0.432 4.767 4.340 -0.008 0.000 0.261 465 L C 1.463 178.410 176.870 0.127 0.000 1.179 465 L CA 0.171 55.099 54.840 0.146 0.000 0.813 465 L CB 0.387 42.551 42.059 0.174 0.000 1.110 465 L HN 0.858 nan 8.230 nan 0.000 0.466 466 H N 4.652 123.747 119.070 0.041 0.000 2.897 466 H HA 0.041 4.592 4.556 -0.009 0.000 0.347 466 H C -1.776 173.561 175.328 0.015 0.000 1.068 466 H CA -1.108 54.948 56.048 0.014 0.000 1.426 466 H CB 1.283 31.031 29.762 -0.024 0.000 1.410 466 H HN 0.398 nan 8.280 nan 0.000 0.597 467 P HA -0.191 nan 4.420 nan 0.000 0.218 467 P C 1.786 179.122 177.300 0.060 0.000 1.148 467 P CA 0.643 63.684 63.100 -0.098 0.000 0.822 467 P CB 0.310 31.890 31.700 -0.201 0.000 0.784 468 L N -0.498 120.881 121.223 0.260 0.000 2.046 468 L HA -0.098 4.238 4.340 -0.008 0.000 0.208 468 L C 2.574 179.500 176.870 0.094 0.000 1.077 468 L CA 1.640 56.586 54.840 0.175 0.000 0.747 468 L CB -1.420 40.738 42.059 0.166 0.000 0.896 468 L HN -0.177 nan 8.230 nan 0.000 0.432 469 L N -1.219 120.094 121.223 0.150 0.000 2.056 469 L HA -0.206 4.129 4.340 -0.008 0.000 0.207 469 L C 2.644 179.612 176.870 0.163 0.000 1.078 469 L CA 1.160 56.072 54.840 0.120 0.000 0.749 469 L CB -0.612 41.560 42.059 0.189 0.000 0.901 469 L HN 0.381 nan 8.230 nan 0.000 0.433 470 Q N -0.251 119.645 119.800 0.160 0.000 2.096 470 Q HA -0.272 4.063 4.340 -0.008 0.000 0.204 470 Q C 2.138 178.193 176.000 0.091 0.000 0.982 470 Q CA 1.631 57.520 55.803 0.144 0.000 0.850 470 Q CB -0.124 28.672 28.738 0.097 0.000 0.901 470 Q HN 0.492 nan 8.270 nan 0.000 0.422 471 E N 0.740 120.966 120.200 0.044 0.000 2.058 471 E HA -0.214 4.131 4.350 -0.008 0.000 0.194 471 E C 1.984 178.558 176.600 -0.043 0.000 0.997 471 E CA 1.046 57.448 56.400 0.003 0.000 0.801 471 E CB -0.093 29.603 29.700 -0.008 0.000 0.746 471 E HN 0.330 nan 8.360 nan 0.000 0.450 472 I N 0.024 120.537 120.570 -0.094 0.000 2.179 472 I HA -0.284 3.881 4.170 -0.008 0.000 0.242 472 I C 2.098 178.045 176.117 -0.283 0.000 1.088 472 I CA 1.149 62.311 61.300 -0.231 0.000 1.357 472 I CB -0.305 37.524 38.000 -0.286 0.000 1.051 472 I HN 0.168 nan 8.210 nan 0.000 0.409 473 Y N 0.882 121.170 120.300 -0.019 0.000 2.373 473 Y HA -0.031 4.515 4.550 -0.007 0.000 0.293 473 Y C 1.359 177.246 175.900 -0.022 0.000 1.129 473 Y CA 0.191 58.277 58.100 -0.023 0.000 1.226 473 Y CB -0.525 37.946 38.460 0.018 0.000 1.000 473 Y HN 0.017 nan 8.280 nan 0.000 0.549 474 K N 2.304 122.773 120.400 0.114 0.000 2.477 474 K HA -0.186 4.129 4.320 -0.008 0.000 0.275 474 K C -0.333 176.297 176.600 0.050 0.000 1.054 474 K CA 0.614 56.943 56.287 0.069 0.000 1.135 474 K CB -0.144 32.378 32.500 0.037 0.000 0.854 474 K HN 0.377 nan 8.250 nan 0.000 0.484 475 D N 1.894 122.337 120.400 0.071 0.000 2.720 475 D HA -0.262 4.374 4.640 -0.008 0.000 0.229 475 D C 0.074 176.426 176.300 0.086 0.000 1.198 475 D CA 0.739 54.786 54.000 0.078 0.000 0.639 475 D CB -0.590 40.250 40.800 0.067 0.000 1.003 475 D HN 0.310 nan 8.370 nan 0.000 0.411 476 L N 0.806 122.081 121.223 0.088 0.000 2.479 476 L HA 0.257 4.592 4.340 -0.008 0.000 0.249 476 L C 0.840 177.877 176.870 0.278 0.000 1.178 476 L CA -0.499 54.363 54.840 0.038 0.000 0.811 476 L CB 0.298 42.370 42.059 0.022 0.000 1.187 476 L HN 0.092 nan 8.230 nan 0.000 0.480 477 Y N 0.000 120.477 120.300 0.295 0.000 2.660 477 Y HA 0.000 4.546 4.550 -0.007 0.000 0.201 477 Y CA 0.000 58.254 58.100 0.256 0.000 1.940 477 Y CB 0.000 38.636 38.460 0.294 0.000 1.050 477 Y HN 0.000 nan 8.280 nan 0.000 0.758