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 2om9_1_C 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 0.000 176.599 176.600 -0.001 0.000 1.382 207 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 207 E CB 0.000 29.697 29.700 -0.004 0.000 0.812 208 S N 0.499 116.197 115.700 -0.003 0.000 2.369 208 S HA -0.229 4.241 4.470 -0.001 0.000 0.225 208 S C 1.939 176.540 174.600 0.001 0.000 1.043 208 S CA 1.883 60.081 58.200 -0.004 0.000 1.074 208 S CB -0.531 62.665 63.200 -0.006 0.000 0.962 208 S HN 0.506 nan 8.310 nan 0.000 0.433 209 A N 1.156 123.977 122.820 0.003 0.000 2.019 209 A HA -0.148 4.172 4.320 -0.001 0.000 0.219 209 A C 1.683 179.274 177.584 0.011 0.000 1.164 209 A CA 1.858 53.899 52.037 0.007 0.000 0.644 209 A CB -0.540 18.464 19.000 0.006 0.000 0.805 209 A HN 0.416 nan 8.150 nan 0.000 0.449 210 D N -0.324 120.081 120.400 0.009 0.000 2.213 210 D HA 0.014 4.654 4.640 -0.001 0.000 0.205 210 D C 1.800 178.110 176.300 0.017 0.000 0.961 210 D CA 0.609 54.615 54.000 0.010 0.000 0.853 210 D CB -0.199 40.603 40.800 0.004 0.000 0.967 210 D HN 0.445 nan 8.370 nan 0.000 0.496 211 L N 0.341 121.574 121.223 0.016 0.000 2.217 211 L HA -0.039 4.301 4.340 -0.001 0.000 0.211 211 L C 2.249 179.139 176.870 0.034 0.000 1.107 211 L CA 0.625 55.479 54.840 0.024 0.000 0.783 211 L CB -0.081 41.985 42.059 0.012 0.000 0.919 211 L HN -0.099 nan 8.230 nan 0.000 0.442 212 R N 0.296 120.812 120.500 0.026 0.000 2.090 212 R HA 0.003 4.343 4.340 -0.001 0.000 0.228 212 R C 2.312 178.643 176.300 0.051 0.000 1.110 212 R CA 1.283 57.402 56.100 0.031 0.000 0.973 212 R CB -0.979 29.332 30.300 0.017 0.000 0.869 212 R HN 0.310 nan 8.270 nan 0.000 0.440 213 A N 1.360 124.210 122.820 0.049 0.000 1.877 213 A HA -0.140 4.180 4.320 -0.001 0.000 0.216 213 A C 2.198 179.845 177.584 0.105 0.000 1.186 213 A CA 1.205 53.282 52.037 0.067 0.000 0.620 213 A CB -0.605 18.420 19.000 0.041 0.000 0.822 213 A HN 0.214 nan 8.150 nan 0.000 0.443 214 L N -0.158 121.116 121.223 0.085 0.000 2.042 214 L HA -0.103 4.236 4.340 -0.001 0.000 0.210 214 L C 2.674 179.651 176.870 0.178 0.000 1.076 214 L CA 2.249 57.158 54.840 0.115 0.000 0.749 214 L CB -0.806 41.297 42.059 0.073 0.000 0.893 214 L HN 0.362 nan 8.230 nan 0.000 0.432 215 A N -0.533 122.368 122.820 0.135 0.000 1.865 215 A HA -0.283 4.036 4.320 -0.001 0.000 0.217 215 A C 2.486 180.175 177.584 0.175 0.000 1.191 215 A CA 2.125 54.245 52.037 0.139 0.000 0.623 215 A CB -0.716 18.335 19.000 0.085 0.000 0.826 215 A HN 0.504 nan 8.150 nan 0.000 0.444 216 K N -1.134 119.361 120.400 0.158 0.000 2.057 216 K HA -0.266 4.054 4.320 -0.001 0.000 0.207 216 K C 2.033 178.784 176.600 0.251 0.000 1.049 216 K CA 1.947 58.350 56.287 0.193 0.000 0.931 216 K CB -0.368 32.217 32.500 0.140 0.000 0.714 216 K HN 0.738 nan 8.250 nan 0.000 0.440 217 H N 0.618 119.771 119.070 0.138 0.000 2.319 217 H HA -0.104 4.452 4.556 -0.001 0.000 0.299 217 H C 1.987 177.410 175.328 0.158 0.000 1.092 217 H CA 2.112 58.233 56.048 0.121 0.000 1.302 217 H CB -0.197 29.611 29.762 0.076 0.000 1.373 217 H HN 0.138 nan 8.280 nan 0.000 0.497 218 L N -0.734 120.584 121.223 0.158 0.000 1.970 218 L HA -0.220 4.120 4.340 -0.001 0.000 0.212 218 L C 2.409 179.464 176.870 0.308 0.000 1.071 218 L CA 1.756 56.717 54.840 0.200 0.000 0.751 218 L CB -0.828 41.410 42.059 0.299 0.000 0.889 218 L HN 0.356 nan 8.230 nan 0.000 0.432 219 Y N 1.411 121.803 120.300 0.154 0.000 2.069 219 Y HA -0.384 4.166 4.550 -0.001 0.000 0.278 219 Y C 2.290 178.304 175.900 0.191 0.000 1.175 219 Y CA 2.104 60.287 58.100 0.139 0.000 1.134 219 Y CB -0.441 38.058 38.460 0.064 0.000 0.965 219 Y HN 0.262 nan 8.280 nan 0.000 0.498 220 D N -0.382 120.050 120.400 0.053 0.000 2.116 220 D HA -0.197 4.443 4.640 -0.001 0.000 0.193 220 D C 2.378 178.635 176.300 -0.072 0.000 0.998 220 D CA 2.013 55.975 54.000 -0.064 0.000 0.836 220 D CB -0.511 40.296 40.800 0.012 0.000 0.951 220 D HN 0.477 nan 8.370 nan 0.000 0.449 221 S N -0.273 115.402 115.700 -0.042 0.000 2.368 221 S HA -0.197 4.273 4.470 -0.001 0.000 0.225 221 S C 1.919 176.615 174.600 0.160 0.000 1.030 221 S CA 0.786 58.998 58.200 0.019 0.000 0.999 221 S CB -0.724 62.461 63.200 -0.024 0.000 0.844 221 S HN 0.377 nan 8.310 nan 0.000 0.459 222 Y N 2.627 123.021 120.300 0.157 0.000 2.081 222 Y HA -0.212 4.337 4.550 -0.001 0.000 0.280 222 Y C 2.081 177.980 175.900 -0.002 0.000 1.163 222 Y CA 1.540 59.683 58.100 0.072 0.000 1.135 222 Y CB -0.387 38.097 38.460 0.040 0.000 0.970 222 Y HN 0.091 nan 8.280 nan 0.000 0.498 223 I N 0.807 121.367 120.570 -0.016 0.000 2.208 223 I HA -0.286 3.883 4.170 -0.001 0.000 0.245 223 I C 2.387 178.420 176.117 -0.141 0.000 1.097 223 I CA 1.545 62.762 61.300 -0.139 0.000 1.363 223 I CB -1.212 36.628 38.000 -0.267 0.000 1.051 223 I HN 0.307 nan 8.210 nan 0.000 0.413 224 K N 0.386 120.709 120.400 -0.128 0.000 2.211 224 K HA -0.058 4.261 4.320 -0.001 0.000 0.203 224 K C 2.159 178.639 176.600 -0.200 0.000 1.050 224 K CA 0.927 57.137 56.287 -0.128 0.000 0.945 224 K CB 0.267 32.710 32.500 -0.095 0.000 0.732 224 K HN 0.210 nan 8.250 nan 0.000 0.451 225 S N -0.353 115.150 115.700 -0.329 0.000 2.427 225 S HA 0.120 4.590 4.470 -0.001 0.000 0.224 225 S C 0.105 174.254 174.600 -0.752 0.000 1.047 225 S CA 0.193 58.034 58.200 -0.597 0.000 0.953 225 S CB 0.145 62.834 63.200 -0.851 0.000 0.824 225 S HN 0.077 nan 8.310 nan 0.000 0.502 226 F N 2.447 122.199 119.950 -0.330 0.000 2.388 226 F HA 0.396 4.923 4.527 -0.001 0.000 0.358 226 F C -1.437 174.211 175.800 -0.253 0.000 1.122 226 F CA -2.457 55.338 58.000 -0.341 0.000 1.056 226 F CB 0.840 39.508 39.000 -0.554 0.000 1.155 226 F HN -0.014 nan 8.300 nan 0.000 0.461 227 P HA -0.156 nan 4.420 nan 0.000 0.215 227 P C 0.330 177.629 177.300 -0.001 0.000 1.157 227 P CA 0.999 64.085 63.100 -0.022 0.000 0.863 227 P CB 0.601 32.294 31.700 -0.012 0.000 0.787 228 L N 1.894 123.125 121.223 0.013 0.000 2.259 228 L HA 0.269 4.609 4.340 -0.001 0.000 0.288 228 L C 0.407 177.285 176.870 0.012 0.000 1.051 228 L CA -0.541 54.312 54.840 0.021 0.000 0.824 228 L CB 0.211 42.290 42.059 0.033 0.000 1.206 228 L HN -0.023 nan 8.230 nan 0.000 0.429 229 T N 0.430 115.006 114.554 0.038 0.000 2.828 229 T HA 0.180 4.530 4.350 -0.001 0.000 0.290 229 T C 1.169 175.930 174.700 0.103 0.000 1.019 229 T CA -0.179 61.973 62.100 0.087 0.000 1.031 229 T CB 0.882 69.838 68.868 0.147 0.000 1.001 229 T HN 0.674 nan 8.240 nan 0.000 0.531 230 K N 0.943 121.430 120.400 0.145 0.000 2.044 230 K HA -0.145 4.175 4.320 -0.001 0.000 0.210 230 K C 2.454 179.115 176.600 0.102 0.000 1.049 230 K CA 1.520 57.878 56.287 0.118 0.000 0.927 230 K CB -0.935 31.641 32.500 0.126 0.000 0.713 230 K HN 0.752 nan 8.250 nan 0.000 0.443 231 A N 1.414 124.303 122.820 0.114 0.000 1.940 231 A HA -0.187 4.133 4.320 -0.001 0.000 0.219 231 A C 2.108 179.738 177.584 0.077 0.000 1.176 231 A CA 1.551 53.642 52.037 0.091 0.000 0.631 231 A CB -0.467 18.595 19.000 0.104 0.000 0.814 231 A HN 0.213 nan 8.150 nan 0.000 0.446 232 K N -0.281 120.168 120.400 0.081 0.000 2.001 232 K HA -0.021 4.298 4.320 -0.001 0.000 0.208 232 K C 2.335 178.975 176.600 0.067 0.000 1.048 232 K CA 1.304 57.631 56.287 0.067 0.000 0.932 232 K CB -0.643 31.894 32.500 0.062 0.000 0.715 232 K HN 0.363 nan 8.250 nan 0.000 0.437 233 A N 1.414 124.279 122.820 0.076 0.000 1.892 233 A HA -0.234 4.085 4.320 -0.001 0.000 0.218 233 A C 2.224 179.858 177.584 0.084 0.000 1.188 233 A CA 2.062 54.151 52.037 0.086 0.000 0.631 233 A CB -0.516 18.539 19.000 0.091 0.000 0.822 233 A HN 0.247 nan 8.150 nan 0.000 0.447 234 R N -0.366 120.179 120.500 0.075 0.000 2.105 234 R HA -0.056 4.284 4.340 -0.001 0.000 0.239 234 R C 2.293 178.621 176.300 0.047 0.000 1.135 234 R CA 1.620 57.757 56.100 0.063 0.000 0.967 234 R CB -0.800 29.533 30.300 0.055 0.000 0.861 234 R HN 0.520 nan 8.270 nan 0.000 0.442 235 A N -0.037 122.811 122.820 0.045 0.000 1.898 235 A HA -0.095 4.224 4.320 -0.001 0.000 0.216 235 A C 2.164 179.764 177.584 0.027 0.000 1.181 235 A CA 1.391 53.448 52.037 0.033 0.000 0.620 235 A CB -0.478 18.543 19.000 0.035 0.000 0.819 235 A HN 0.289 nan 8.150 nan 0.000 0.442 236 I N -0.531 120.062 120.570 0.038 0.000 2.315 236 I HA -0.205 3.964 4.170 -0.001 0.000 0.248 236 I C 2.313 178.436 176.117 0.009 0.000 1.117 236 I CA 0.841 62.160 61.300 0.032 0.000 1.404 236 I CB -0.193 37.843 38.000 0.060 0.000 1.071 236 I HN 0.279 nan 8.210 nan 0.000 0.419 237 L N 0.029 121.267 121.223 0.026 0.000 2.095 237 L HA -0.052 4.288 4.340 -0.001 0.000 0.204 237 L C 1.778 178.627 176.870 -0.034 0.000 1.080 237 L CA 0.831 55.674 54.840 0.004 0.000 0.759 237 L CB -0.712 41.394 42.059 0.079 0.000 0.914 237 L HN 0.391 nan 8.230 nan 0.000 0.439 238 T N -2.910 111.639 114.554 -0.008 0.000 2.689 238 T HA 0.119 4.469 4.350 -0.001 0.000 0.308 238 T C 1.274 175.958 174.700 -0.027 0.000 1.021 238 T CA -0.071 62.019 62.100 -0.016 0.000 0.973 238 T CB 0.792 69.659 68.868 -0.001 0.000 1.113 238 T HN 0.211 nan 8.240 nan 0.000 0.522 239 G N -0.975 107.809 108.800 -0.026 0.000 2.572 239 G HA2 -0.051 3.908 3.960 -0.001 0.000 0.216 239 G HA3 -0.051 3.908 3.960 -0.001 0.000 0.216 239 G C 0.954 175.846 174.900 -0.014 0.000 1.133 239 G CA -0.084 45.000 45.100 -0.027 0.000 0.791 239 G HN 0.710 nan 8.290 nan 0.000 0.538 240 K N 1.037 121.434 120.400 -0.006 0.000 3.277 240 K HA 0.186 4.506 4.320 -0.001 0.000 0.280 240 K C -0.301 176.303 176.600 0.006 0.000 1.182 240 K CA -0.031 56.256 56.287 0.000 0.000 1.219 240 K CB -0.307 32.195 32.500 0.003 0.000 1.373 240 K HN 0.203 nan 8.250 nan 0.000 0.392 241 T N -1.827 112.730 114.554 0.006 0.000 2.883 241 T HA 0.108 4.457 4.350 -0.001 0.000 0.301 241 T C 1.274 175.979 174.700 0.008 0.000 1.158 241 T CA -0.448 61.658 62.100 0.011 0.000 1.007 241 T CB 1.604 70.482 68.868 0.017 0.000 1.186 241 T HN 0.309 nan 8.240 nan 0.000 0.499 242 T N 0.285 114.846 114.554 0.010 0.000 2.812 242 T HA 0.063 4.412 4.350 -0.001 0.000 0.264 242 T C 0.591 175.297 174.700 0.010 0.000 1.042 242 T CA 0.557 62.662 62.100 0.009 0.000 1.140 242 T CB -0.577 68.297 68.868 0.009 0.000 0.870 242 T HN 0.629 nan 8.240 nan 0.000 0.445 243 D N 3.263 123.672 120.400 0.015 0.000 2.749 243 D HA 0.032 4.671 4.640 -0.001 0.000 0.222 243 D C 0.238 176.548 176.300 0.017 0.000 1.131 243 D CA 0.584 54.595 54.000 0.018 0.000 0.845 243 D CB 0.478 41.292 40.800 0.024 0.000 1.196 243 D HN 0.728 nan 8.370 nan 0.000 0.503 244 K N 0.015 120.427 120.400 0.020 0.000 2.436 244 K HA 0.211 4.531 4.320 -0.001 0.000 0.275 244 K C 0.126 176.742 176.600 0.027 0.000 0.999 244 K CA -0.650 55.650 56.287 0.022 0.000 0.980 244 K CB 0.296 32.811 32.500 0.026 0.000 0.919 244 K HN 0.272 nan 8.250 nan 0.000 0.484 245 S N 2.711 118.422 115.700 0.018 0.000 2.562 245 S HA 0.192 4.662 4.470 -0.001 0.000 0.281 245 S C -1.582 173.042 174.600 0.041 0.000 1.333 245 S CA -1.214 56.992 58.200 0.010 0.000 1.052 245 S CB -0.144 63.042 63.200 -0.023 0.000 0.884 245 S HN 0.654 nan 8.310 nan 0.000 0.506 246 P HA 0.170 nan 4.420 nan 0.000 0.271 246 P C -0.576 176.817 177.300 0.155 0.000 1.233 246 P CA -0.508 62.667 63.100 0.126 0.000 0.789 246 P CB 0.263 32.056 31.700 0.156 0.000 0.951 247 F N 1.213 121.212 119.950 0.082 0.000 2.443 247 F HA 0.203 4.729 4.527 -0.000 0.000 0.353 247 F C -0.187 175.704 175.800 0.152 0.000 1.101 247 F CA -0.226 57.826 58.000 0.086 0.000 1.226 247 F CB 0.625 39.656 39.000 0.051 0.000 1.140 247 F HN -0.045 nan 8.300 nan 0.000 0.557 248 V N 8.160 127.717 119.914 -0.595 0.000 2.364 248 V HA 0.239 4.359 4.120 -0.001 0.000 0.272 248 V C 0.206 176.130 176.094 -0.284 0.000 1.036 248 V CA -0.583 61.587 62.300 -0.216 0.000 0.880 248 V CB 0.880 32.642 31.823 -0.101 0.000 0.991 248 V HN 0.528 nan 8.190 nan 0.000 0.460 249 I N 6.516 127.097 120.570 0.019 0.000 2.304 249 I HA 0.268 4.437 4.170 -0.001 0.000 0.291 249 I C 0.437 176.480 176.117 -0.124 0.000 1.018 249 I CA -0.157 61.094 61.300 -0.081 0.000 1.260 249 I CB 0.572 38.551 38.000 -0.035 0.000 1.390 249 I HN 0.845 nan 8.210 nan 0.000 0.475 250 Y N 3.195 123.341 120.300 -0.257 0.000 2.540 250 Y HA 0.401 4.950 4.550 -0.000 0.000 0.257 250 Y C -0.333 175.476 175.900 -0.152 0.000 1.090 250 Y CA -0.747 57.270 58.100 -0.139 0.000 1.242 250 Y CB 0.293 38.721 38.460 -0.054 0.000 1.325 250 Y HN 0.521 nan 8.280 nan 0.000 0.544 251 D N -1.767 118.200 120.400 -0.722 0.000 2.779 251 D HA 0.126 4.765 4.640 -0.001 0.000 0.331 251 D C 0.741 176.733 176.300 -0.513 0.000 1.331 251 D CA -0.640 53.122 54.000 -0.397 0.000 0.866 251 D CB 0.174 40.882 40.800 -0.153 0.000 1.409 251 D HN -0.133 nan 8.370 nan 0.000 0.486 252 M N 0.226 119.787 119.600 -0.064 0.000 2.106 252 M HA -0.118 4.362 4.480 -0.001 0.000 0.259 252 M C 1.257 177.495 176.300 -0.104 0.000 1.068 252 M CA 1.594 56.891 55.300 -0.004 0.000 1.100 252 M CB -1.520 31.133 32.600 0.087 0.000 1.351 252 M HN 0.443 nan 8.290 nan 0.000 0.404 253 N N 0.577 119.191 118.700 -0.143 0.000 2.084 253 N HA -0.097 4.643 4.740 -0.001 0.000 0.190 253 N C 1.828 177.253 175.510 -0.142 0.000 1.030 253 N CA 1.967 54.946 53.050 -0.119 0.000 0.849 253 N CB -0.524 37.902 38.487 -0.100 0.000 1.012 253 N HN 0.464 nan 8.380 nan 0.000 0.423 254 S N 0.849 116.361 115.700 -0.313 0.000 2.387 254 S HA -0.046 4.424 4.470 -0.001 0.000 0.226 254 S C 2.029 176.627 174.600 -0.002 0.000 1.026 254 S CA 0.402 58.520 58.200 -0.136 0.000 0.972 254 S CB -0.627 62.309 63.200 -0.439 0.000 0.814 254 S HN 0.221 nan 8.310 nan 0.000 0.477 255 L N 1.567 122.673 121.223 -0.195 0.000 2.013 255 L HA -0.069 4.270 4.340 -0.001 0.000 0.212 255 L C 2.316 179.188 176.870 0.003 0.000 1.073 255 L CA 1.937 56.715 54.840 -0.104 0.000 0.753 255 L CB -0.780 41.183 42.059 -0.160 0.000 0.890 255 L HN 0.173 nan 8.230 nan 0.000 0.432 256 M N -1.328 118.262 119.600 -0.016 0.000 2.149 256 M HA -0.209 4.270 4.480 -0.001 0.000 0.261 256 M C 2.368 178.647 176.300 -0.035 0.000 1.064 256 M CA 1.862 57.160 55.300 -0.004 0.000 1.102 256 M CB -1.300 31.295 32.600 -0.008 0.000 1.369 256 M HN 0.446 nan 8.290 nan 0.000 0.408 257 M N 0.084 119.649 119.600 -0.058 0.000 2.476 257 M HA 0.026 4.506 4.480 -0.001 0.000 0.262 257 M C 1.865 177.939 176.300 -0.377 0.000 1.079 257 M CA 1.104 56.302 55.300 -0.171 0.000 1.104 257 M CB -0.439 32.100 32.600 -0.102 0.000 1.409 257 M HN 0.291 nan 8.290 nan 0.000 0.467 258 G N 0.216 108.886 108.800 -0.216 0.000 2.513 258 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.219 258 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.219 258 G C 1.193 175.888 174.900 -0.341 0.000 1.160 258 G CA 1.511 46.498 45.100 -0.189 0.000 0.767 258 G HN 0.507 nan 8.290 nan 0.000 0.571 259 E N 0.702 120.798 120.200 -0.174 0.000 2.077 259 E HA -0.053 4.296 4.350 -0.001 0.000 0.193 259 E C 2.235 178.593 176.600 -0.403 0.000 0.989 259 E CA 1.257 57.469 56.400 -0.313 0.000 0.800 259 E CB -0.118 29.577 29.700 -0.009 0.000 0.746 259 E HN 0.354 nan 8.360 nan 0.000 0.452 260 D N 0.043 120.260 120.400 -0.304 0.000 2.178 260 D HA -0.096 4.543 4.640 -0.001 0.000 0.202 260 D C 1.568 177.669 176.300 -0.330 0.000 0.974 260 D CA 0.865 54.703 54.000 -0.269 0.000 0.841 260 D CB 0.138 40.815 40.800 -0.205 0.000 0.953 260 D HN 0.074 nan 8.370 nan 0.000 0.478 261 K N 0.028 120.144 120.400 -0.473 0.000 2.276 261 K HA 0.171 4.490 4.320 -0.001 0.000 0.198 261 K C 0.933 177.309 176.600 -0.374 0.000 1.052 261 K CA 0.118 56.124 56.287 -0.468 0.000 0.984 261 K CB 1.099 33.089 32.500 -0.851 0.000 0.836 261 K HN 0.164 nan 8.250 nan 0.000 0.490 262 I N 1.866 122.136 120.570 -0.500 0.000 2.359 262 I HA 0.155 4.325 4.170 -0.001 0.000 0.294 262 I C 0.299 176.042 176.117 -0.623 0.000 0.987 262 I CA -0.623 60.396 61.300 -0.467 0.000 1.225 262 I CB 1.534 39.286 38.000 -0.413 0.000 1.366 262 I HN -0.186 nan 8.210 nan 0.000 0.466 263 K N 7.732 127.942 120.400 -0.316 0.000 2.127 263 K HA 0.217 4.537 4.320 -0.001 0.000 0.261 263 K C -1.012 175.531 176.600 -0.094 0.000 1.129 263 K CA -0.322 55.834 56.287 -0.218 0.000 0.993 263 K CB -0.049 32.392 32.500 -0.098 0.000 1.410 263 K HN 0.429 nan 8.250 nan 0.000 0.380 264 F N 1.086 121.020 119.950 -0.026 0.000 2.450 264 F HA 0.460 4.986 4.527 -0.001 0.000 0.328 264 F C 0.797 176.584 175.800 -0.022 0.000 1.068 264 F CA -1.651 56.342 58.000 -0.012 0.000 1.007 264 F CB 0.634 39.639 39.000 0.008 0.000 1.251 264 F HN 0.122 nan 8.300 nan 0.000 0.492 265 K N -1.144 119.402 120.400 0.243 0.000 2.186 265 K HA -0.082 4.237 4.320 -0.001 0.000 0.202 265 K C -0.248 176.389 176.600 0.060 0.000 1.052 265 K CA 0.937 57.291 56.287 0.112 0.000 0.965 265 K CB -0.222 32.328 32.500 0.083 0.000 0.746 265 K HN 0.685 nan 8.250 nan 0.000 0.457 266 H N 0.494 119.506 119.070 -0.097 0.000 2.623 266 H HA 0.296 4.852 4.556 -0.001 0.000 0.299 266 H C -1.189 174.021 175.328 -0.197 0.000 1.052 266 H CA -0.825 55.065 56.048 -0.263 0.000 1.231 266 H CB 0.136 29.629 29.762 -0.449 0.000 1.389 266 H HN -0.148 nan 8.280 nan 0.000 0.469 267 I N 4.107 124.324 120.570 -0.590 0.000 2.353 267 I HA 0.198 4.367 4.170 -0.001 0.000 0.293 267 I C 0.441 176.091 176.117 -0.778 0.000 0.992 267 I CA -0.638 60.374 61.300 -0.479 0.000 1.268 267 I CB 1.667 39.560 38.000 -0.178 0.000 1.387 267 I HN 0.613 nan 8.210 nan 0.000 0.478 268 T N 5.165 119.405 114.554 -0.524 0.000 2.888 268 T HA 0.289 4.638 4.350 -0.001 0.000 0.301 268 T C -2.134 172.475 174.700 -0.151 0.000 1.001 268 T CA -1.188 60.735 62.100 -0.295 0.000 1.147 268 T CB 0.038 68.846 68.868 -0.100 0.000 0.931 268 T HN 0.373 nan 8.240 nan 0.000 0.541 269 P HA 0.254 nan 4.420 nan 0.000 0.274 269 P C 1.176 178.469 177.300 -0.012 0.000 1.256 269 P CA -0.772 62.308 63.100 -0.033 0.000 0.795 269 P CB 0.944 32.650 31.700 0.009 0.000 1.038 270 L N 0.083 121.301 121.223 -0.008 0.000 1.990 270 L HA -0.323 4.017 4.340 -0.001 0.000 0.213 270 L C 2.685 179.560 176.870 0.008 0.000 1.072 270 L CA 2.060 56.898 54.840 -0.003 0.000 0.755 270 L CB -1.074 40.984 42.059 -0.002 0.000 0.889 270 L HN 0.364 nan 8.230 nan 0.000 0.432 271 Q N -0.043 119.766 119.800 0.015 0.000 2.062 271 Q HA -0.232 4.108 4.340 -0.001 0.000 0.209 271 Q C 1.891 177.908 176.000 0.028 0.000 0.996 271 Q CA 1.704 57.520 55.803 0.023 0.000 0.859 271 Q CB -0.401 28.354 28.738 0.029 0.000 0.920 271 Q HN 0.419 nan 8.270 nan 0.000 0.415 272 E N 0.529 120.751 120.200 0.037 0.000 2.511 272 E HA -0.089 4.260 4.350 -0.001 0.000 0.196 272 E C 1.557 178.177 176.600 0.032 0.000 1.066 272 E CA 0.357 56.786 56.400 0.048 0.000 0.871 272 E CB 0.025 29.774 29.700 0.081 0.000 0.863 272 E HN 0.561 nan 8.360 nan 0.000 0.520 273 Q N 0.247 120.058 119.800 0.018 0.000 2.378 273 Q HA -0.037 4.303 4.340 -0.001 0.000 0.205 273 Q C 1.888 177.895 176.000 0.012 0.000 0.954 273 Q CA 1.104 56.912 55.803 0.010 0.000 0.901 273 Q CB 0.176 28.915 28.738 0.000 0.000 0.981 273 Q HN 0.192 nan 8.270 nan 0.000 0.483 274 S N -0.642 115.067 115.700 0.015 0.000 2.548 274 S HA 0.115 4.584 4.470 -0.001 0.000 0.215 274 S C 0.479 175.088 174.600 0.015 0.000 0.976 274 S CA -0.291 57.918 58.200 0.014 0.000 0.908 274 S CB 0.223 63.431 63.200 0.014 0.000 0.781 274 S HN 0.055 nan 8.310 nan 0.000 0.519 275 K N 2.496 122.906 120.400 0.017 0.000 2.219 275 K HA 0.162 4.481 4.320 -0.001 0.000 0.258 275 K C 0.359 176.961 176.600 0.004 0.000 1.008 275 K CA -0.217 56.078 56.287 0.013 0.000 0.928 275 K CB 0.445 32.956 32.500 0.018 0.000 0.983 275 K HN 0.589 nan 8.250 nan 0.000 0.484 276 E N 0.552 120.749 120.200 -0.006 0.000 2.404 276 E HA -0.029 4.320 4.350 -0.001 0.000 0.261 276 E C 1.047 177.624 176.600 -0.038 0.000 1.074 276 E CA -0.471 55.922 56.400 -0.012 0.000 0.917 276 E CB 0.627 30.324 29.700 -0.005 0.000 0.965 276 E HN 0.382 nan 8.360 nan 0.000 0.433 277 V N 0.363 120.267 119.914 -0.016 0.000 2.324 277 V HA -0.333 3.786 4.120 -0.001 0.000 0.250 277 V C 2.250 178.299 176.094 -0.075 0.000 1.060 277 V CA 2.134 64.431 62.300 -0.005 0.000 1.042 277 V CB -1.355 30.505 31.823 0.061 0.000 0.650 277 V HN 0.828 nan 8.190 nan 0.000 0.450 278 A N 1.053 123.775 122.820 -0.162 0.000 1.892 278 A HA -0.153 4.167 4.320 -0.001 0.000 0.218 278 A C 2.232 179.451 177.584 -0.608 0.000 1.188 278 A CA 2.518 54.324 52.037 -0.385 0.000 0.631 278 A CB -0.754 17.977 19.000 -0.449 0.000 0.822 278 A HN 0.618 nan 8.150 nan 0.000 0.447 279 I N -1.051 119.207 120.570 -0.521 0.000 2.315 279 I HA -0.227 3.942 4.170 -0.001 0.000 0.248 279 I C 2.752 178.821 176.117 -0.080 0.000 1.117 279 I CA 1.047 62.133 61.300 -0.356 0.000 1.404 279 I CB -0.329 37.562 38.000 -0.181 0.000 1.071 279 I HN 0.280 nan 8.210 nan 0.000 0.419 280 R N 0.786 121.251 120.500 -0.058 0.000 2.073 280 R HA -0.121 4.218 4.340 -0.001 0.000 0.234 280 R C 2.346 178.654 176.300 0.013 0.000 1.134 280 R CA 1.467 57.572 56.100 0.008 0.000 0.952 280 R CB -0.507 29.799 30.300 0.011 0.000 0.850 280 R HN 0.349 nan 8.270 nan 0.000 0.433 281 I N 0.171 120.734 120.570 -0.012 0.000 2.179 281 I HA -0.300 3.870 4.170 -0.001 0.000 0.242 281 I C 2.355 178.464 176.117 -0.013 0.000 1.088 281 I CA 1.369 62.672 61.300 0.006 0.000 1.357 281 I CB -0.364 37.660 38.000 0.039 0.000 1.051 281 I HN 0.062 nan 8.210 nan 0.000 0.409 282 F N 1.533 121.357 119.950 -0.211 0.000 2.120 282 F HA -0.321 4.206 4.527 -0.001 0.000 0.300 282 F C 2.622 178.354 175.800 -0.114 0.000 1.095 282 F CA 1.892 59.762 58.000 -0.216 0.000 1.249 282 F CB -0.124 38.670 39.000 -0.343 0.000 0.995 282 F HN 0.079 nan 8.300 nan 0.000 0.480 283 Q N -0.436 119.351 119.800 -0.022 0.000 2.123 283 Q HA -0.005 4.334 4.340 -0.001 0.000 0.196 283 Q C 2.577 178.585 176.000 0.013 0.000 0.958 283 Q CA 0.897 56.684 55.803 -0.027 0.000 0.841 283 Q CB -0.701 28.116 28.738 0.131 0.000 0.915 283 Q HN 0.567 nan 8.270 nan 0.000 0.455 284 G N 1.456 110.309 108.800 0.090 0.000 2.599 284 G HA2 -0.388 3.572 3.960 -0.001 0.000 0.219 284 G HA3 -0.388 3.572 3.960 -0.001 0.000 0.219 284 G C 1.730 176.662 174.900 0.054 0.000 1.193 284 G CA 1.392 46.582 45.100 0.151 0.000 0.778 284 G HN 0.614 nan 8.290 nan 0.000 0.589 285 C N -0.075 119.181 119.300 -0.073 0.000 2.430 285 C HA 0.117 4.577 4.460 -0.001 0.000 0.288 285 C C 2.510 177.398 174.990 -0.170 0.000 1.448 285 C CA 0.897 59.854 59.018 -0.102 0.000 1.784 285 C CB -1.092 26.581 27.740 -0.112 0.000 1.776 285 C HN 0.538 nan 8.230 nan 0.000 0.547 286 Q N -0.223 119.405 119.800 -0.286 0.000 2.224 286 Q HA -0.052 4.287 4.340 -0.001 0.000 0.203 286 Q C 1.771 177.456 176.000 -0.525 0.000 0.970 286 Q CA 1.436 56.979 55.803 -0.434 0.000 0.865 286 Q CB -0.266 28.144 28.738 -0.547 0.000 0.922 286 Q HN 0.841 nan 8.270 nan 0.000 0.445 287 F N 0.243 120.019 119.950 -0.292 0.000 2.259 287 F HA -0.114 4.413 4.527 -0.001 0.000 0.298 287 F C 2.485 178.163 175.800 -0.204 0.000 1.088 287 F CA 0.771 58.602 58.000 -0.280 0.000 1.358 287 F CB -0.025 38.788 39.000 -0.311 0.000 1.040 287 F HN -0.022 nan 8.300 nan 0.000 0.505 288 R N 0.749 121.239 120.500 -0.016 0.000 2.066 288 R HA -0.087 4.253 4.340 -0.001 0.000 0.232 288 R C 2.125 178.360 176.300 -0.107 0.000 1.131 288 R CA 1.925 58.002 56.100 -0.038 0.000 0.955 288 R CB -1.075 29.213 30.300 -0.021 0.000 0.851 288 R HN 0.053 nan 8.270 nan 0.000 0.432 289 S N -0.170 115.434 115.700 -0.160 0.000 2.380 289 S HA -0.162 4.307 4.470 -0.001 0.000 0.229 289 S C 1.959 176.405 174.600 -0.257 0.000 1.043 289 S CA 1.578 59.651 58.200 -0.213 0.000 1.038 289 S CB -0.488 62.585 63.200 -0.211 0.000 0.872 289 S HN 0.177 nan 8.310 nan 0.000 0.456 290 V N 1.438 121.167 119.914 -0.309 0.000 2.343 290 V HA -0.191 3.928 4.120 -0.001 0.000 0.247 290 V C 2.467 178.448 176.094 -0.189 0.000 1.051 290 V CA 1.917 64.021 62.300 -0.327 0.000 1.036 290 V CB -0.553 30.974 31.823 -0.494 0.000 0.654 290 V HN 0.509 nan 8.190 nan 0.000 0.451 291 E N -0.108 120.015 120.200 -0.129 0.000 2.072 291 E HA -0.191 4.159 4.350 -0.001 0.000 0.191 291 E C 2.272 178.823 176.600 -0.082 0.000 0.985 291 E CA 1.168 57.523 56.400 -0.075 0.000 0.801 291 E CB -0.211 29.469 29.700 -0.034 0.000 0.750 291 E HN 0.577 nan 8.360 nan 0.000 0.452 292 A N 0.375 123.136 122.820 -0.098 0.000 1.933 292 A HA -0.141 4.178 4.320 -0.001 0.000 0.218 292 A C 2.337 179.859 177.584 -0.104 0.000 1.175 292 A CA 1.262 53.250 52.037 -0.082 0.000 0.628 292 A CB -0.522 18.403 19.000 -0.125 0.000 0.814 292 A HN 0.219 nan 8.150 nan 0.000 0.444 293 V N -0.280 119.539 119.914 -0.159 0.000 2.626 293 V HA -0.212 3.908 4.120 -0.001 0.000 0.252 293 V C 2.681 178.708 176.094 -0.112 0.000 1.067 293 V CA 1.926 64.127 62.300 -0.164 0.000 1.081 293 V CB -0.525 31.178 31.823 -0.199 0.000 0.686 293 V HN 0.573 nan 8.190 nan 0.000 0.468 294 Q N -0.138 119.601 119.800 -0.101 0.000 2.062 294 Q HA -0.151 4.189 4.340 -0.001 0.000 0.196 294 Q C 2.283 178.217 176.000 -0.110 0.000 0.967 294 Q CA 1.426 57.177 55.803 -0.087 0.000 0.832 294 Q CB -0.023 28.671 28.738 -0.074 0.000 0.899 294 Q HN 0.719 nan 8.270 nan 0.000 0.442 295 E N 0.481 120.603 120.200 -0.130 0.000 2.048 295 E HA -0.227 4.123 4.350 -0.001 0.000 0.202 295 E C 2.115 178.566 176.600 -0.249 0.000 1.021 295 E CA 1.558 57.813 56.400 -0.242 0.000 0.825 295 E CB -0.294 29.288 29.700 -0.197 0.000 0.756 295 E HN 0.292 nan 8.360 nan 0.000 0.454 296 I N 0.979 121.517 120.570 -0.054 0.000 2.194 296 I HA -0.316 3.853 4.170 -0.001 0.000 0.246 296 I C 2.488 178.589 176.117 -0.027 0.000 1.093 296 I CA 1.402 62.731 61.300 0.050 0.000 1.355 296 I CB -0.434 37.589 38.000 0.039 0.000 1.046 296 I HN 0.149 nan 8.210 nan 0.000 0.413 297 T N 0.035 114.546 114.554 -0.072 0.000 2.684 297 T HA -0.175 4.174 4.350 -0.001 0.000 0.267 297 T C 1.827 176.474 174.700 -0.089 0.000 1.036 297 T CA 1.302 63.358 62.100 -0.075 0.000 1.148 297 T CB -0.229 68.613 68.868 -0.042 0.000 0.863 297 T HN 0.308 nan 8.240 nan 0.000 0.436 298 E N 0.396 120.535 120.200 -0.102 0.000 2.118 298 E HA -0.126 4.224 4.350 -0.001 0.000 0.195 298 E C 1.891 178.425 176.600 -0.110 0.000 0.992 298 E CA 1.078 57.412 56.400 -0.111 0.000 0.804 298 E CB -0.459 29.153 29.700 -0.146 0.000 0.741 298 E HN 0.624 nan 8.360 nan 0.000 0.458 299 Y N 1.256 121.390 120.300 -0.277 0.000 2.200 299 Y HA -0.146 4.403 4.550 -0.001 0.000 0.290 299 Y C 2.296 178.091 175.900 -0.175 0.000 1.137 299 Y CA 1.357 59.325 58.100 -0.219 0.000 1.163 299 Y CB -0.476 37.887 38.460 -0.162 0.000 0.988 299 Y HN 0.008 nan 8.280 nan 0.000 0.518 300 A N 0.498 123.145 122.820 -0.289 0.000 1.908 300 A HA -0.229 4.091 4.320 -0.001 0.000 0.218 300 A C 2.208 179.471 177.584 -0.536 0.000 1.181 300 A CA 2.002 53.639 52.037 -0.667 0.000 0.627 300 A CB -0.617 17.791 19.000 -0.986 0.000 0.818 300 A HN 0.502 nan 8.150 nan 0.000 0.445 301 K N 0.279 120.552 120.400 -0.211 0.000 2.360 301 K HA -0.107 4.213 4.320 -0.001 0.000 0.201 301 K C 1.890 178.500 176.600 0.016 0.000 1.046 301 K CA 1.438 57.749 56.287 0.041 0.000 0.940 301 K CB -0.152 32.375 32.500 0.046 0.000 0.748 301 K HN 0.690 nan 8.250 nan 0.000 0.465 302 S N 0.081 115.717 115.700 -0.108 0.000 2.524 302 S HA 0.139 4.609 4.470 -0.001 0.000 0.215 302 S C 0.696 175.293 174.600 -0.005 0.000 0.986 302 S CA -0.443 57.728 58.200 -0.047 0.000 0.911 302 S CB -0.138 62.984 63.200 -0.129 0.000 0.805 302 S HN 0.073 nan 8.310 nan 0.000 0.501 303 I N 3.767 124.254 120.570 -0.139 0.000 2.483 303 I HA 0.210 4.379 4.170 -0.001 0.000 0.291 303 I C -2.417 173.740 176.117 0.065 0.000 1.112 303 I CA -2.148 59.109 61.300 -0.072 0.000 1.350 303 I CB 0.140 38.046 38.000 -0.157 0.000 1.419 303 I HN -0.024 nan 8.210 nan 0.000 0.523 304 P HA -0.094 nan 4.420 nan 0.000 0.255 304 P C 0.943 178.270 177.300 0.045 0.000 1.161 304 P CA 1.024 64.131 63.100 0.012 0.000 0.768 304 P CB 0.331 31.990 31.700 -0.068 0.000 0.746 305 G N 2.906 111.738 108.800 0.053 0.000 2.213 305 G HA2 -0.373 3.586 3.960 -0.001 0.000 0.236 305 G HA3 -0.373 3.586 3.960 -0.001 0.000 0.236 305 G C 0.775 175.718 174.900 0.073 0.000 0.991 305 G CA 0.160 45.288 45.100 0.046 0.000 0.629 305 G HN 0.490 nan 8.290 nan 0.000 0.517 306 F N 2.410 122.348 119.950 -0.020 0.000 2.075 306 F HA -0.047 4.479 4.527 -0.001 0.000 0.297 306 F C 2.732 178.523 175.800 -0.015 0.000 1.113 306 F CA 3.224 61.212 58.000 -0.019 0.000 1.218 306 F CB -0.410 38.573 39.000 -0.028 0.000 0.984 306 F HN 0.499 nan 8.300 nan 0.000 0.472 307 V N -1.160 118.778 119.914 0.039 0.000 2.867 307 V HA -0.230 3.889 4.120 -0.001 0.000 0.260 307 V C 1.194 177.217 176.094 -0.119 0.000 1.099 307 V CA 2.247 64.511 62.300 -0.060 0.000 1.122 307 V CB -1.574 30.284 31.823 0.060 0.000 0.708 307 V HN 0.483 nan 8.190 nan 0.000 0.490 308 N N 0.218 118.856 118.700 -0.103 0.000 2.336 308 N HA 0.314 5.054 4.740 -0.001 0.000 0.189 308 N C 0.370 175.807 175.510 -0.122 0.000 1.113 308 N CA -0.174 52.823 53.050 -0.089 0.000 0.858 308 N CB -0.016 38.442 38.487 -0.049 0.000 0.970 308 N HN 0.446 nan 8.380 nan 0.000 0.471 309 L N 0.651 121.753 121.223 -0.202 0.000 2.476 309 L HA 0.014 4.353 4.340 -0.001 0.000 0.264 309 L C 0.909 177.674 176.870 -0.176 0.000 1.224 309 L CA -0.182 54.535 54.840 -0.204 0.000 0.821 309 L CB 0.248 42.122 42.059 -0.309 0.000 1.101 309 L HN 0.215 nan 8.230 nan 0.000 0.488 310 D N 0.847 121.171 120.400 -0.127 0.000 2.533 310 D HA -0.045 4.595 4.640 -0.001 0.000 0.236 310 D C 1.048 177.276 176.300 -0.121 0.000 1.137 310 D CA 0.241 54.182 54.000 -0.098 0.000 0.867 310 D CB 0.974 41.735 40.800 -0.067 0.000 1.170 310 D HN 0.378 nan 8.370 nan 0.000 0.474 311 L N 3.970 125.135 121.223 -0.097 0.000 2.187 311 L HA -0.204 4.135 4.340 -0.001 0.000 0.213 311 L C 2.196 179.029 176.870 -0.062 0.000 1.100 311 L CA 0.685 55.470 54.840 -0.091 0.000 0.765 311 L CB -0.365 41.660 42.059 -0.057 0.000 0.904 311 L HN 0.454 nan 8.230 nan 0.000 0.437 312 N N -0.150 118.524 118.700 -0.043 0.000 2.216 312 N HA -0.151 4.589 4.740 -0.001 0.000 0.183 312 N C 1.318 176.822 175.510 -0.011 0.000 1.017 312 N CA 1.269 54.309 53.050 -0.016 0.000 0.861 312 N CB -0.172 38.310 38.487 -0.008 0.000 0.986 312 N HN 0.335 nan 8.380 nan 0.000 0.428 313 D N 1.342 121.718 120.400 -0.039 0.000 2.144 313 D HA -0.099 4.540 4.640 -0.001 0.000 0.200 313 D C 1.962 178.241 176.300 -0.035 0.000 0.978 313 D CA 0.726 54.706 54.000 -0.033 0.000 0.833 313 D CB -0.206 40.560 40.800 -0.057 0.000 0.961 313 D HN 0.331 nan 8.370 nan 0.000 0.470 314 Q N 0.092 119.812 119.800 -0.133 0.000 2.077 314 Q HA -0.135 4.204 4.340 -0.001 0.000 0.206 314 Q C 2.281 178.353 176.000 0.120 0.000 0.989 314 Q CA 1.128 56.850 55.803 -0.135 0.000 0.853 314 Q CB -0.047 28.518 28.738 -0.288 0.000 0.907 314 Q HN 0.170 nan 8.270 nan 0.000 0.418 315 V N 0.283 120.237 119.914 0.067 0.000 2.407 315 V HA -0.255 3.865 4.120 -0.001 0.000 0.248 315 V C 2.101 178.265 176.094 0.116 0.000 1.055 315 V CA 2.122 64.473 62.300 0.086 0.000 1.049 315 V CB -0.724 31.129 31.823 0.049 0.000 0.662 315 V HN 0.448 nan 8.190 nan 0.000 0.455 316 T N 0.383 115.014 114.554 0.128 0.000 2.812 316 T HA -0.010 4.339 4.350 -0.001 0.000 0.264 316 T C 1.884 176.745 174.700 0.269 0.000 1.042 316 T CA 1.230 63.450 62.100 0.200 0.000 1.140 316 T CB -0.233 68.724 68.868 0.149 0.000 0.870 316 T HN 0.309 nan 8.240 nan 0.000 0.445 317 L N 0.381 121.729 121.223 0.209 0.000 2.083 317 L HA -0.074 4.266 4.340 -0.001 0.000 0.209 317 L C 2.297 179.289 176.870 0.203 0.000 1.083 317 L CA 0.729 55.700 54.840 0.219 0.000 0.752 317 L CB -0.616 41.611 42.059 0.279 0.000 0.899 317 L HN 0.198 nan 8.230 nan 0.000 0.433 318 L N -0.274 121.065 121.223 0.193 0.000 2.072 318 L HA -0.132 4.208 4.340 -0.001 0.000 0.205 318 L C 2.509 179.409 176.870 0.050 0.000 1.079 318 L CA 1.570 56.471 54.840 0.102 0.000 0.752 318 L CB -0.793 41.329 42.059 0.104 0.000 0.906 318 L HN 0.115 nan 8.230 nan 0.000 0.436 319 K N -1.430 119.007 120.400 0.062 0.000 2.074 319 K HA -0.215 4.105 4.320 -0.001 0.000 0.209 319 K C 2.108 178.628 176.600 -0.132 0.000 1.048 319 K CA 1.809 58.063 56.287 -0.055 0.000 0.926 319 K CB -0.209 32.244 32.500 -0.078 0.000 0.713 319 K HN 0.260 nan 8.250 nan 0.000 0.444 320 Y N -1.009 119.309 120.300 0.031 0.000 2.448 320 Y HA 0.027 4.576 4.550 -0.001 0.000 0.289 320 Y C 2.337 178.244 175.900 0.012 0.000 1.114 320 Y CA 0.908 59.027 58.100 0.031 0.000 1.235 320 Y CB 0.019 38.496 38.460 0.028 0.000 1.045 320 Y HN 0.103 nan 8.280 nan 0.000 0.554 321 G N -0.420 108.453 108.800 0.121 0.000 2.539 321 G HA2 -0.110 3.850 3.960 -0.001 0.000 0.215 321 G HA3 -0.110 3.850 3.960 -0.001 0.000 0.215 321 G C 1.691 176.553 174.900 -0.063 0.000 1.141 321 G CA 0.901 46.017 45.100 0.026 0.000 0.806 321 G HN 0.304 nan 8.290 nan 0.000 0.533 322 V N -0.768 119.085 119.914 -0.102 0.000 2.287 322 V HA -0.260 3.859 4.120 -0.001 0.000 0.248 322 V C 2.327 178.174 176.094 -0.413 0.000 1.053 322 V CA 2.447 64.598 62.300 -0.248 0.000 1.027 322 V CB -1.264 30.366 31.823 -0.321 0.000 0.646 322 V HN 0.386 nan 8.190 nan 0.000 0.447 323 H N 0.743 119.626 119.070 -0.313 0.000 2.395 323 H HA 0.029 4.585 4.556 -0.001 0.000 0.299 323 H C 2.399 177.343 175.328 -0.641 0.000 1.070 323 H CA 1.719 57.433 56.048 -0.556 0.000 1.356 323 H CB -0.170 29.362 29.762 -0.384 0.000 1.401 323 H HN 0.557 nan 8.280 nan 0.000 0.524 324 E N 0.319 120.400 120.200 -0.198 0.000 2.085 324 E HA -0.162 4.188 4.350 -0.001 0.000 0.194 324 E C 1.714 178.191 176.600 -0.206 0.000 0.994 324 E CA 1.122 57.425 56.400 -0.162 0.000 0.801 324 E CB 0.039 29.691 29.700 -0.081 0.000 0.743 324 E HN 0.402 nan 8.360 nan 0.000 0.453 325 I N 0.968 121.416 120.570 -0.204 0.000 2.252 325 I HA -0.200 3.969 4.170 -0.001 0.000 0.245 325 I C 2.425 178.399 176.117 -0.239 0.000 1.102 325 I CA 1.106 62.302 61.300 -0.172 0.000 1.385 325 I CB -0.972 36.955 38.000 -0.121 0.000 1.064 325 I HN 0.134 nan 8.210 nan 0.000 0.414 326 I N 0.072 120.412 120.570 -0.382 0.000 2.163 326 I HA -0.345 3.825 4.170 -0.001 0.000 0.243 326 I C 2.567 178.524 176.117 -0.266 0.000 1.085 326 I CA 1.612 62.675 61.300 -0.396 0.000 1.347 326 I CB -0.468 37.199 38.000 -0.555 0.000 1.044 326 I HN 0.109 nan 8.210 nan 0.000 0.408 327 Y N 0.463 120.660 120.300 -0.172 0.000 2.373 327 Y HA -0.132 4.418 4.550 -0.001 0.000 0.293 327 Y C 2.821 178.624 175.900 -0.161 0.000 1.129 327 Y CA 0.747 58.725 58.100 -0.203 0.000 1.226 327 Y CB -1.726 36.544 38.460 -0.317 0.000 1.000 327 Y HN 0.111 nan 8.280 nan 0.000 0.549 328 T N 0.196 114.713 114.554 -0.061 0.000 2.708 328 T HA -0.182 4.168 4.350 -0.001 0.000 0.266 328 T C 1.979 176.668 174.700 -0.017 0.000 1.037 328 T CA 1.707 63.768 62.100 -0.065 0.000 1.146 328 T CB -0.266 68.609 68.868 0.013 0.000 0.865 328 T HN 0.265 nan 8.240 nan 0.000 0.435 329 M N 0.143 119.707 119.600 -0.059 0.000 2.288 329 M HA 0.082 4.562 4.480 -0.001 0.000 0.266 329 M C 2.213 178.496 176.300 -0.028 0.000 1.072 329 M CA 0.711 55.963 55.300 -0.079 0.000 1.132 329 M CB -0.555 31.912 32.600 -0.221 0.000 1.386 329 M HN 0.164 nan 8.290 nan 0.000 0.432 330 L N 1.353 122.569 121.223 -0.012 0.000 2.042 330 L HA -0.125 4.214 4.340 -0.001 0.000 0.210 330 L C 2.672 179.548 176.870 0.009 0.000 1.076 330 L CA 2.106 56.947 54.840 0.001 0.000 0.749 330 L CB -1.157 40.921 42.059 0.032 0.000 0.893 330 L HN 0.243 nan 8.230 nan 0.000 0.432 331 A N -1.275 121.586 122.820 0.068 0.000 1.884 331 A HA -0.304 4.015 4.320 -0.001 0.000 0.219 331 A C 2.363 180.010 177.584 0.105 0.000 1.197 331 A CA 2.487 54.588 52.037 0.107 0.000 0.637 331 A CB -1.193 17.925 19.000 0.196 0.000 0.827 331 A HN 0.539 nan 8.150 nan 0.000 0.450 332 S N -0.574 115.194 115.700 0.115 0.000 2.423 332 S HA -0.151 4.319 4.470 -0.001 0.000 0.238 332 S C 1.268 175.923 174.600 0.092 0.000 1.028 332 S CA 1.513 59.775 58.200 0.104 0.000 1.000 332 S CB -0.275 62.980 63.200 0.092 0.000 0.797 332 S HN 0.336 nan 8.310 nan 0.000 0.487 333 L N -0.026 121.241 121.223 0.074 0.000 2.592 333 L HA 0.399 4.738 4.340 -0.001 0.000 0.227 333 L C 0.324 177.264 176.870 0.117 0.000 1.127 333 L CA 0.661 55.555 54.840 0.090 0.000 0.884 333 L CB -0.918 41.175 42.059 0.057 0.000 1.065 333 L HN 0.305 nan 8.230 nan 0.000 0.457 334 M N -0.302 119.361 119.600 0.106 0.000 2.508 334 M HA 0.324 4.804 4.480 -0.001 0.000 0.327 334 M C 0.021 176.453 176.300 0.221 0.000 1.160 334 M CA -0.109 55.281 55.300 0.150 0.000 0.980 334 M CB 2.038 34.652 32.600 0.023 0.000 1.693 334 M HN 0.211 nan 8.290 nan 0.000 0.452 335 N N 0.392 119.281 118.700 0.314 0.000 3.167 335 N HA 0.430 5.169 4.740 -0.001 0.000 0.323 335 N C -0.172 175.513 175.510 0.293 0.000 1.478 335 N CA -0.975 52.231 53.050 0.260 0.000 0.753 335 N CB 1.228 39.855 38.487 0.234 0.000 1.721 335 N HN 0.616 nan 8.380 nan 0.000 0.618 336 K N -1.105 119.414 120.400 0.200 0.000 2.362 336 K HA -0.013 4.307 4.320 -0.001 0.000 0.200 336 K C 0.050 176.707 176.600 0.095 0.000 1.046 336 K CA 1.322 57.695 56.287 0.144 0.000 0.952 336 K CB -0.010 32.542 32.500 0.085 0.000 0.753 336 K HN 0.359 nan 8.250 nan 0.000 0.466 337 D N 0.461 120.970 120.400 0.182 0.000 2.271 337 D HA 0.127 4.767 4.640 -0.001 0.000 0.206 337 D C 0.933 177.316 176.300 0.138 0.000 0.967 337 D CA 1.160 55.270 54.000 0.183 0.000 0.867 337 D CB 0.830 41.798 40.800 0.279 0.000 0.960 337 D HN 0.450 nan 8.370 nan 0.000 0.509 338 G N -0.995 107.903 108.800 0.164 0.000 2.392 338 G HA2 0.357 4.317 3.960 -0.001 0.000 0.260 338 G HA3 0.357 4.317 3.960 -0.001 0.000 0.260 338 G C -1.960 172.859 174.900 -0.135 0.000 1.226 338 G CA -0.088 44.910 45.100 -0.170 0.000 0.913 338 G HN 0.078 nan 8.290 nan 0.000 0.483 339 V N 0.227 119.814 119.914 -0.546 0.000 2.971 339 V HA 0.675 4.795 4.120 -0.001 0.000 0.309 339 V C -0.579 175.371 176.094 -0.240 0.000 1.130 339 V CA -0.884 61.280 62.300 -0.227 0.000 0.964 339 V CB 1.772 33.565 31.823 -0.050 0.000 1.029 339 V HN 0.778 nan 8.190 nan 0.000 0.427 340 L N 6.516 127.789 121.223 0.082 0.000 2.410 340 L HA 0.456 4.795 4.340 -0.001 0.000 0.273 340 L C -0.038 176.907 176.870 0.124 0.000 1.152 340 L CA 0.188 55.148 54.840 0.200 0.000 0.855 340 L CB 0.803 42.995 42.059 0.223 0.000 1.129 340 L HN 0.666 nan 8.230 nan 0.000 0.463 341 I N -0.810 119.853 120.570 0.155 0.000 2.892 341 I HA 0.552 4.721 4.170 -0.001 0.000 0.306 341 I C 0.010 176.228 176.117 0.167 0.000 1.078 341 I CA -0.815 60.568 61.300 0.139 0.000 1.032 341 I CB 2.133 40.218 38.000 0.142 0.000 1.229 341 I HN 0.590 nan 8.210 nan 0.000 0.435 342 S N 2.182 117.973 115.700 0.151 0.000 3.578 342 S HA -0.168 4.302 4.470 -0.001 0.000 0.449 342 S C 0.228 174.905 174.600 0.128 0.000 0.853 342 S CA 0.994 59.293 58.200 0.165 0.000 1.348 342 S CB -1.839 61.517 63.200 0.260 0.000 0.907 342 S HN 1.049 nan 8.310 nan 0.000 0.627 343 E N -0.689 119.568 120.200 0.096 0.000 2.294 343 E HA -0.174 4.176 4.350 -0.001 0.000 0.228 343 E C 1.118 177.772 176.600 0.090 0.000 1.253 343 E CA 1.246 57.693 56.400 0.078 0.000 0.716 343 E CB -2.038 27.700 29.700 0.063 0.000 1.184 343 E HN 1.951 nan 8.360 nan 0.000 0.374 344 G N -0.369 108.499 108.800 0.114 0.000 2.155 344 G HA2 -0.449 3.510 3.960 -0.001 0.000 0.257 344 G HA3 -0.449 3.510 3.960 -0.001 0.000 0.257 344 G C 0.683 175.665 174.900 0.137 0.000 0.983 344 G CA 0.636 45.815 45.100 0.132 0.000 0.676 344 G HN 0.469 nan 8.290 nan 0.000 0.528 345 Q N -0.459 119.422 119.800 0.135 0.000 2.369 345 Q HA 0.290 4.630 4.340 -0.001 0.000 0.206 345 Q C 1.542 177.655 176.000 0.188 0.000 0.963 345 Q CA 0.919 56.801 55.803 0.132 0.000 0.894 345 Q CB 0.207 29.005 28.738 0.101 0.000 0.965 345 Q HN 0.710 nan 8.270 nan 0.000 0.475 346 G N -0.609 108.332 108.800 0.234 0.000 2.680 346 G HA2 0.550 4.509 3.960 -0.001 0.000 0.290 346 G HA3 0.550 4.509 3.960 -0.001 0.000 0.290 346 G C -2.022 173.088 174.900 0.349 0.000 1.355 346 G CA -0.561 44.722 45.100 0.305 0.000 0.903 346 G HN 0.103 nan 8.290 nan 0.000 0.474 347 F N 0.846 120.892 119.950 0.160 0.000 2.653 347 F HA 0.634 5.160 4.527 -0.001 0.000 0.327 347 F C -0.430 175.457 175.800 0.144 0.000 1.195 347 F CA -0.892 57.190 58.000 0.136 0.000 0.993 347 F CB 2.043 41.099 39.000 0.093 0.000 1.259 347 F HN 0.464 nan 8.300 nan 0.000 0.478 348 M N 5.784 125.305 119.600 -0.132 0.000 2.300 348 M HA 0.385 4.865 4.480 -0.001 0.000 0.348 348 M C -0.260 175.962 176.300 -0.130 0.000 1.151 348 M CA -0.493 54.801 55.300 -0.009 0.000 1.046 348 M CB 1.537 34.212 32.600 0.127 0.000 1.647 348 M HN 0.733 nan 8.290 nan 0.000 0.451 349 T N 1.113 115.712 114.554 0.075 0.000 2.897 349 T HA 0.258 4.608 4.350 -0.001 0.000 0.294 349 T C 0.955 175.672 174.700 0.027 0.000 1.004 349 T CA -0.607 61.532 62.100 0.065 0.000 1.106 349 T CB 1.246 70.228 68.868 0.189 0.000 0.949 349 T HN 0.933 nan 8.240 nan 0.000 0.520 350 R N 0.945 121.325 120.500 -0.200 0.000 2.091 350 R HA -0.159 4.181 4.340 -0.001 0.000 0.238 350 R C 1.983 178.148 176.300 -0.226 0.000 1.136 350 R CA 1.812 57.595 56.100 -0.528 0.000 0.959 350 R CB -0.257 29.426 30.300 -1.028 0.000 0.856 350 R HN 0.815 nan 8.270 nan 0.000 0.437 351 E N -0.255 119.892 120.200 -0.089 0.000 2.150 351 E HA -0.153 4.197 4.350 -0.001 0.000 0.193 351 E C 1.474 178.118 176.600 0.073 0.000 0.985 351 E CA 0.988 57.384 56.400 -0.008 0.000 0.814 351 E CB -0.318 29.399 29.700 0.028 0.000 0.752 351 E HN 0.364 nan 8.360 nan 0.000 0.466 352 F N 0.556 120.515 119.950 0.015 0.000 2.051 352 F HA -0.155 4.371 4.527 -0.001 0.000 0.296 352 F C 1.767 177.597 175.800 0.049 0.000 1.122 352 F CA 1.455 59.481 58.000 0.044 0.000 1.201 352 F CB -0.575 38.462 39.000 0.061 0.000 0.978 352 F HN 0.012 nan 8.300 nan 0.000 0.472 353 L N 0.544 121.696 121.223 -0.120 0.000 2.034 353 L HA -0.334 4.006 4.340 -0.001 0.000 0.217 353 L C 2.609 179.394 176.870 -0.141 0.000 1.077 353 L CA 2.192 56.936 54.840 -0.161 0.000 0.769 353 L CB -0.772 41.345 42.059 0.097 0.000 0.890 353 L HN 0.177 nan 8.230 nan 0.000 0.435 354 K N -0.388 119.965 120.400 -0.078 0.000 2.209 354 K HA -0.168 4.151 4.320 -0.001 0.000 0.204 354 K C 2.214 178.776 176.600 -0.065 0.000 1.048 354 K CA 1.379 57.639 56.287 -0.044 0.000 0.940 354 K CB -0.033 32.444 32.500 -0.040 0.000 0.729 354 K HN 0.389 nan 8.250 nan 0.000 0.451 355 S N 0.273 115.901 115.700 -0.120 0.000 2.515 355 S HA 0.001 4.471 4.470 -0.001 0.000 0.231 355 S C 0.699 175.229 174.600 -0.117 0.000 0.987 355 S CA -0.130 58.014 58.200 -0.093 0.000 0.936 355 S CB -0.455 62.717 63.200 -0.045 0.000 0.766 355 S HN 0.148 nan 8.310 nan 0.000 0.528 356 L N 2.738 123.853 121.223 -0.179 0.000 2.506 356 L HA 0.181 4.521 4.340 -0.001 0.000 0.281 356 L C 0.994 177.879 176.870 0.025 0.000 1.228 356 L CA -0.517 54.266 54.840 -0.095 0.000 0.850 356 L CB 0.167 42.182 42.059 -0.073 0.000 1.110 356 L HN 0.415 nan 8.230 nan 0.000 0.496 357 R N 2.507 123.048 120.500 0.068 0.000 2.756 357 R HA 0.114 4.454 4.340 -0.001 0.000 0.264 357 R C -0.547 175.819 176.300 0.109 0.000 1.026 357 R CA -0.306 55.845 56.100 0.086 0.000 1.121 357 R CB 0.257 30.614 30.300 0.094 0.000 0.999 357 R HN 0.378 nan 8.270 nan 0.000 0.449 358 K N 2.190 122.607 120.400 0.028 0.000 2.448 358 K HA 0.056 4.376 4.320 -0.001 0.000 0.278 358 K C -1.755 174.763 176.600 -0.137 0.000 1.009 358 K CA -1.110 55.149 56.287 -0.047 0.000 0.995 358 K CB 0.592 33.054 32.500 -0.063 0.000 0.917 358 K HN 0.603 nan 8.250 nan 0.000 0.481 359 P HA 0.115 nan 4.420 nan 0.000 0.274 359 P C -0.084 177.117 177.300 -0.166 0.000 1.673 359 P CA -0.034 62.908 63.100 -0.263 0.000 1.193 359 P CB 0.184 31.683 31.700 -0.334 0.000 1.571 360 F N 0.805 120.809 119.950 0.089 0.000 2.293 360 F HA 0.153 4.679 4.527 -0.001 0.000 0.297 360 F C 2.510 178.422 175.800 0.186 0.000 1.089 360 F CA 1.359 59.484 58.000 0.209 0.000 1.377 360 F CB -1.264 37.777 39.000 0.068 0.000 1.051 360 F HN 0.032 nan 8.300 nan 0.000 0.511 361 G N -0.896 108.040 108.800 0.226 0.000 2.653 361 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.212 361 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.212 361 G C 0.947 175.906 174.900 0.098 0.000 1.138 361 G CA 0.723 45.891 45.100 0.113 0.000 0.782 361 G HN 0.209 nan 8.290 nan 0.000 0.535 362 D N -1.013 119.443 120.400 0.094 0.000 2.407 362 D HA 0.138 4.777 4.640 -0.001 0.000 0.208 362 D C 1.439 177.735 176.300 -0.006 0.000 1.083 362 D CA -0.357 53.640 54.000 -0.006 0.000 0.844 362 D CB 0.139 40.864 40.800 -0.126 0.000 0.967 362 D HN 0.266 nan 8.370 nan 0.000 0.506 363 F N 0.558 120.561 119.950 0.088 0.000 2.128 363 F HA -0.060 4.467 4.527 -0.001 0.000 0.295 363 F C 2.289 178.161 175.800 0.121 0.000 1.100 363 F CA 0.951 59.032 58.000 0.134 0.000 1.260 363 F CB 0.055 39.198 39.000 0.239 0.000 1.009 363 F HN -0.098 nan 8.300 nan 0.000 0.476 364 M N -0.716 119.095 119.600 0.351 0.000 2.334 364 M HA -0.068 4.411 4.480 -0.001 0.000 0.266 364 M C 2.030 178.519 176.300 0.314 0.000 1.082 364 M CA 0.931 56.404 55.300 0.288 0.000 1.141 364 M CB -0.996 31.829 32.600 0.375 0.000 1.380 364 M HN 0.014 nan 8.290 nan 0.000 0.440 365 E N 0.764 121.121 120.200 0.261 0.000 2.068 365 E HA -0.192 4.157 4.350 -0.001 0.000 0.207 365 E C -0.612 176.105 176.600 0.194 0.000 1.032 365 E CA 1.848 58.383 56.400 0.226 0.000 0.839 365 E CB -1.775 27.985 29.700 0.101 0.000 0.758 365 E HN 0.269 nan 8.360 nan 0.000 0.457 366 P HA -0.134 nan 4.420 nan 0.000 0.218 366 P C 1.047 178.378 177.300 0.052 0.000 1.148 366 P CA 1.637 64.767 63.100 0.051 0.000 0.822 366 P CB -0.007 31.681 31.700 -0.021 0.000 0.784 367 K N -1.449 118.941 120.400 -0.017 0.000 2.155 367 K HA -0.015 4.304 4.320 -0.001 0.000 0.203 367 K C 1.952 178.571 176.600 0.030 0.000 1.052 367 K CA 1.150 57.386 56.287 -0.085 0.000 0.948 367 K CB -1.100 31.233 32.500 -0.278 0.000 0.728 367 K HN 0.227 nan 8.250 nan 0.000 0.448 368 F N 1.951 121.946 119.950 0.076 0.000 2.259 368 F HA -0.084 4.443 4.527 -0.001 0.000 0.298 368 F C 2.485 178.336 175.800 0.086 0.000 1.088 368 F CA 1.073 59.122 58.000 0.081 0.000 1.358 368 F CB -0.144 38.890 39.000 0.057 0.000 1.040 368 F HN 0.094 nan 8.300 nan 0.000 0.505 369 E N -0.323 120.038 120.200 0.269 0.000 2.047 369 E HA -0.214 4.136 4.350 -0.001 0.000 0.191 369 E C 2.043 178.751 176.600 0.180 0.000 0.987 369 E CA 1.213 57.724 56.400 0.186 0.000 0.799 369 E CB -0.355 29.431 29.700 0.144 0.000 0.752 369 E HN 0.337 nan 8.360 nan 0.000 0.449 370 F N 0.885 120.868 119.950 0.056 0.000 2.069 370 F HA -0.191 4.336 4.527 -0.000 0.000 0.298 370 F C 2.020 177.879 175.800 0.097 0.000 1.113 370 F CA 1.735 59.767 58.000 0.052 0.000 1.214 370 F CB -0.677 38.318 39.000 -0.008 0.000 0.978 370 F HN 0.062 nan 8.300 nan 0.000 0.474 371 A N 0.042 122.877 122.820 0.025 0.000 1.917 371 A HA -0.177 4.143 4.320 -0.001 0.000 0.219 371 A C 2.334 179.903 177.584 -0.025 0.000 1.182 371 A CA 2.169 54.186 52.037 -0.035 0.000 0.633 371 A CB -1.492 17.539 19.000 0.052 0.000 0.819 371 A HN 0.341 nan 8.150 nan 0.000 0.448 372 V N -0.063 119.872 119.914 0.034 0.000 2.295 372 V HA -0.278 3.842 4.120 -0.001 0.000 0.246 372 V C 2.517 178.593 176.094 -0.030 0.000 1.049 372 V CA 2.447 64.772 62.300 0.041 0.000 1.024 372 V CB -0.604 31.267 31.823 0.080 0.000 0.648 372 V HN 0.570 nan 8.190 nan 0.000 0.447 373 K N -0.902 119.458 120.400 -0.066 0.000 2.001 373 K HA -0.150 4.169 4.320 -0.001 0.000 0.208 373 K C 2.138 178.637 176.600 -0.167 0.000 1.048 373 K CA 1.729 57.960 56.287 -0.094 0.000 0.932 373 K CB -0.413 32.047 32.500 -0.065 0.000 0.715 373 K HN 0.384 nan 8.250 nan 0.000 0.437 374 F N 3.116 122.786 119.950 -0.468 0.000 2.120 374 F HA -0.250 4.277 4.527 -0.001 0.000 0.300 374 F C 1.666 177.282 175.800 -0.308 0.000 1.095 374 F CA 1.585 59.270 58.000 -0.526 0.000 1.249 374 F CB -0.210 38.169 39.000 -1.036 0.000 0.995 374 F HN 0.046 nan 8.300 nan 0.000 0.480 375 N N 0.599 119.188 118.700 -0.185 0.000 2.381 375 N HA -0.087 4.653 4.740 -0.001 0.000 0.182 375 N C 1.840 177.238 175.510 -0.187 0.000 1.025 375 N CA 1.096 54.046 53.050 -0.166 0.000 0.888 375 N CB -0.708 37.765 38.487 -0.023 0.000 0.965 375 N HN 0.408 nan 8.380 nan 0.000 0.438 376 A N 0.555 123.272 122.820 -0.172 0.000 2.172 376 A HA 0.001 4.320 4.320 -0.001 0.000 0.216 376 A C 2.023 179.501 177.584 -0.176 0.000 1.154 376 A CA 0.569 52.527 52.037 -0.133 0.000 0.701 376 A CB -0.515 18.426 19.000 -0.098 0.000 0.789 376 A HN 0.234 nan 8.150 nan 0.000 0.465 377 L N -1.326 119.720 121.223 -0.296 0.000 2.465 377 L HA -0.032 4.308 4.340 -0.001 0.000 0.224 377 L C 0.453 177.166 176.870 -0.261 0.000 1.145 377 L CA 0.634 55.275 54.840 -0.332 0.000 0.834 377 L CB -0.606 41.137 42.059 -0.525 0.000 0.944 377 L HN 0.466 nan 8.230 nan 0.000 0.451 378 E N 0.552 120.629 120.200 -0.206 0.000 2.389 378 E HA -0.207 4.142 4.350 -0.001 0.000 0.243 378 E C -0.150 176.443 176.600 -0.012 0.000 1.154 378 E CA -0.032 56.319 56.400 -0.081 0.000 0.723 378 E CB -1.402 28.294 29.700 -0.006 0.000 1.261 378 E HN 0.427 nan 8.360 nan 0.000 0.390 379 L N 0.819 121.942 121.223 -0.166 0.000 2.473 379 L HA 0.125 4.465 4.340 -0.001 0.000 0.268 379 L C 1.022 177.883 176.870 -0.014 0.000 1.215 379 L CA 0.348 55.130 54.840 -0.097 0.000 0.823 379 L CB 0.139 42.031 42.059 -0.278 0.000 1.099 379 L HN 0.180 nan 8.230 nan 0.000 0.483 380 D N -1.527 118.888 120.400 0.024 0.000 2.654 380 D HA 0.155 4.795 4.640 -0.001 0.000 0.255 380 D C 0.244 176.540 176.300 -0.007 0.000 1.101 380 D CA -0.650 53.360 54.000 0.016 0.000 1.116 380 D CB 0.535 41.339 40.800 0.006 0.000 1.348 380 D HN 0.358 nan 8.370 nan 0.000 0.609 381 D N -0.240 120.174 120.400 0.022 0.000 2.123 381 D HA -0.145 4.494 4.640 -0.001 0.000 0.196 381 D C 1.834 178.011 176.300 -0.204 0.000 0.992 381 D CA 1.474 55.426 54.000 -0.080 0.000 0.833 381 D CB -0.108 40.833 40.800 0.234 0.000 0.954 381 D HN 0.327 nan 8.370 nan 0.000 0.455 382 S N 1.290 116.967 115.700 -0.039 0.000 2.351 382 S HA -0.167 4.302 4.470 -0.001 0.000 0.220 382 S C 1.530 176.114 174.600 -0.027 0.000 1.035 382 S CA 1.203 59.370 58.200 -0.056 0.000 1.031 382 S CB -0.348 62.752 63.200 -0.167 0.000 0.928 382 S HN 0.258 nan 8.310 nan 0.000 0.433 383 D N 1.679 122.076 120.400 -0.004 0.000 2.127 383 D HA -0.124 4.516 4.640 -0.001 0.000 0.190 383 D C 1.957 178.286 176.300 0.048 0.000 1.000 383 D CA 1.110 55.136 54.000 0.042 0.000 0.839 383 D CB -0.571 40.251 40.800 0.035 0.000 0.955 383 D HN 0.305 nan 8.370 nan 0.000 0.446 384 L N 0.726 121.926 121.223 -0.038 0.000 2.201 384 L HA -0.105 4.235 4.340 -0.001 0.000 0.212 384 L C 2.593 179.446 176.870 -0.029 0.000 1.105 384 L CA 0.684 55.538 54.840 0.023 0.000 0.775 384 L CB -0.334 41.726 42.059 0.001 0.000 0.913 384 L HN -0.025 nan 8.230 nan 0.000 0.440 385 A N 0.625 123.276 122.820 -0.281 0.000 1.877 385 A HA -0.185 4.134 4.320 -0.001 0.000 0.216 385 A C 2.188 179.907 177.584 0.225 0.000 1.186 385 A CA 1.638 53.600 52.037 -0.125 0.000 0.620 385 A CB -0.552 18.387 19.000 -0.102 0.000 0.822 385 A HN 0.368 nan 8.150 nan 0.000 0.443 386 I N -2.278 118.413 120.570 0.202 0.000 2.233 386 I HA -0.146 4.023 4.170 -0.001 0.000 0.243 386 I C 2.355 178.634 176.117 0.270 0.000 1.093 386 I CA 1.265 62.709 61.300 0.240 0.000 1.380 386 I CB -0.482 37.638 38.000 0.200 0.000 1.067 386 I HN 0.382 nan 8.210 nan 0.000 0.413 387 F N 2.310 122.338 119.950 0.129 0.000 2.065 387 F HA -0.292 4.235 4.527 -0.000 0.000 0.298 387 F C 2.386 178.266 175.800 0.134 0.000 1.112 387 F CA 1.786 59.867 58.000 0.136 0.000 1.212 387 F CB -0.205 38.883 39.000 0.146 0.000 0.975 387 F HN -0.101 nan 8.300 nan 0.000 0.476 388 I N 0.855 121.563 120.570 0.231 0.000 2.208 388 I HA -0.304 3.866 4.170 -0.001 0.000 0.245 388 I C 2.741 178.942 176.117 0.140 0.000 1.097 388 I CA 1.467 62.841 61.300 0.123 0.000 1.363 388 I CB -2.343 35.748 38.000 0.151 0.000 1.051 388 I HN 0.282 nan 8.210 nan 0.000 0.413 389 A N 0.475 123.446 122.820 0.252 0.000 1.873 389 A HA -0.125 4.195 4.320 -0.001 0.000 0.215 389 A C 2.552 180.176 177.584 0.067 0.000 1.186 389 A CA 1.683 53.836 52.037 0.194 0.000 0.616 389 A CB -1.009 18.118 19.000 0.212 0.000 0.823 389 A HN 0.232 nan 8.150 nan 0.000 0.442 390 V N 0.351 120.286 119.914 0.035 0.000 2.392 390 V HA -0.289 3.830 4.120 -0.001 0.000 0.249 390 V C 2.397 178.443 176.094 -0.081 0.000 1.059 390 V CA 2.081 64.375 62.300 -0.009 0.000 1.051 390 V CB -0.706 31.118 31.823 0.002 0.000 0.658 390 V HN 0.571 nan 8.190 nan 0.000 0.455 391 I N -0.529 119.933 120.570 -0.179 0.000 2.252 391 I HA -0.231 3.938 4.170 -0.001 0.000 0.245 391 I C 2.206 178.286 176.117 -0.061 0.000 1.102 391 I CA 1.691 62.884 61.300 -0.178 0.000 1.385 391 I CB -0.286 37.550 38.000 -0.272 0.000 1.064 391 I HN 0.240 nan 8.210 nan 0.000 0.414 392 I N 0.200 120.756 120.570 -0.024 0.000 2.202 392 I HA -0.215 3.955 4.170 -0.001 0.000 0.242 392 I C 1.375 177.526 176.117 0.057 0.000 1.091 392 I CA 0.862 62.167 61.300 0.008 0.000 1.368 392 I CB -0.227 37.747 38.000 -0.044 0.000 1.058 392 I HN 0.136 nan 8.210 nan 0.000 0.410 393 L N 2.594 123.851 121.223 0.058 0.000 2.930 393 L HA 0.065 4.404 4.340 -0.001 0.000 0.250 393 L C 0.524 177.425 176.870 0.052 0.000 1.320 393 L CA 0.489 55.383 54.840 0.090 0.000 1.163 393 L CB -1.869 40.247 42.059 0.095 0.000 1.542 393 L HN 0.248 nan 8.230 nan 0.000 0.428 394 S N -1.729 113.990 115.700 0.032 0.000 2.411 394 S HA 0.389 4.859 4.470 -0.001 0.000 0.294 394 S C 1.263 175.862 174.600 -0.002 0.000 1.115 394 S CA -0.394 57.809 58.200 0.005 0.000 1.071 394 S CB 1.441 64.631 63.200 -0.016 0.000 0.967 394 S HN 0.418 nan 8.310 nan 0.000 0.488 395 G N 1.686 110.484 108.800 -0.003 0.000 3.124 395 G HA2 0.043 4.003 3.960 -0.001 0.000 0.212 395 G HA3 0.043 4.003 3.960 -0.001 0.000 0.212 395 G C 0.555 175.434 174.900 -0.035 0.000 1.181 395 G CA 0.009 45.102 45.100 -0.013 0.000 0.803 395 G HN 0.849 nan 8.290 nan 0.000 0.529 396 D N -0.400 119.970 120.400 -0.051 0.000 2.402 396 D HA 0.039 4.679 4.640 -0.001 0.000 0.216 396 D C 0.587 176.807 176.300 -0.133 0.000 1.128 396 D CA -0.491 53.467 54.000 -0.070 0.000 0.833 396 D CB 0.166 40.936 40.800 -0.050 0.000 0.971 396 D HN -0.055 nan 8.370 nan 0.000 0.503 397 R N 1.690 122.081 120.500 -0.182 0.000 2.491 397 R HA 0.280 4.619 4.340 -0.001 0.000 0.283 397 R C -2.316 173.765 176.300 -0.365 0.000 1.072 397 R CA -1.760 54.105 56.100 -0.391 0.000 1.048 397 R CB -0.544 29.497 30.300 -0.432 0.000 0.983 397 R HN 0.077 nan 8.270 nan 0.000 0.450 398 P HA -0.057 nan 4.420 nan 0.000 0.261 398 P C 0.727 177.957 177.300 -0.116 0.000 1.173 398 P CA 1.011 63.982 63.100 -0.215 0.000 0.760 398 P CB 0.357 31.972 31.700 -0.141 0.000 0.783 399 G N 1.860 110.629 108.800 -0.052 0.000 2.162 399 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.260 399 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.260 399 G C 0.106 174.998 174.900 -0.012 0.000 0.976 399 G CA -0.332 44.761 45.100 -0.011 0.000 0.655 399 G HN 0.472 nan 8.290 nan 0.000 0.533 400 L N -0.117 121.086 121.223 -0.034 0.000 2.483 400 L HA 0.229 4.569 4.340 -0.001 0.000 0.276 400 L C 2.155 179.014 176.870 -0.018 0.000 1.213 400 L CA -0.266 54.560 54.840 -0.023 0.000 0.843 400 L CB 0.521 42.560 42.059 -0.034 0.000 1.107 400 L HN 0.137 nan 8.230 nan 0.000 0.487 401 L N 1.736 122.949 121.223 -0.016 0.000 2.084 401 L HA 0.028 4.368 4.340 -0.001 0.000 0.202 401 L C 0.431 177.290 176.870 -0.019 0.000 1.074 401 L CA 0.842 55.673 54.840 -0.016 0.000 0.757 401 L CB -0.055 41.994 42.059 -0.017 0.000 0.918 401 L HN 0.641 nan 8.230 nan 0.000 0.444 402 N N -0.382 118.304 118.700 -0.023 0.000 2.696 402 N HA 0.158 4.897 4.740 -0.001 0.000 0.246 402 N C 0.669 176.167 175.510 -0.019 0.000 1.057 402 N CA -0.080 52.957 53.050 -0.021 0.000 0.867 402 N CB 2.026 40.498 38.487 -0.025 0.000 1.141 402 N HN -0.166 nan 8.380 nan 0.000 0.517 403 V N 1.673 121.578 119.914 -0.016 0.000 2.407 403 V HA -0.272 3.847 4.120 -0.001 0.000 0.248 403 V C 2.437 178.527 176.094 -0.007 0.000 1.055 403 V CA 1.828 64.120 62.300 -0.013 0.000 1.049 403 V CB -0.180 31.634 31.823 -0.015 0.000 0.662 403 V HN 0.519 nan 8.190 nan 0.000 0.455 404 K N 1.100 121.496 120.400 -0.007 0.000 2.001 404 K HA -0.116 4.203 4.320 -0.001 0.000 0.208 404 K C -0.249 176.350 176.600 -0.001 0.000 1.048 404 K CA 1.867 58.153 56.287 -0.003 0.000 0.932 404 K CB -1.516 30.982 32.500 -0.004 0.000 0.715 404 K HN 0.344 nan 8.250 nan 0.000 0.437 405 P HA -0.119 nan 4.420 nan 0.000 0.219 405 P C 0.956 178.259 177.300 0.004 0.000 1.146 405 P CA 1.308 64.405 63.100 -0.006 0.000 0.808 405 P CB -0.002 31.687 31.700 -0.019 0.000 0.779 406 I N -0.439 120.135 120.570 0.006 0.000 2.233 406 I HA -0.198 3.972 4.170 -0.001 0.000 0.243 406 I C 2.285 178.420 176.117 0.030 0.000 1.093 406 I CA 1.406 62.720 61.300 0.024 0.000 1.380 406 I CB -0.677 37.336 38.000 0.022 0.000 1.067 406 I HN -0.047 nan 8.210 nan 0.000 0.413 407 E N 0.751 120.963 120.200 0.020 0.000 2.160 407 E HA -0.246 4.104 4.350 -0.001 0.000 0.195 407 E C 1.605 178.221 176.600 0.027 0.000 0.991 407 E CA 1.335 57.749 56.400 0.023 0.000 0.810 407 E CB -0.164 29.546 29.700 0.016 0.000 0.742 407 E HN 0.474 nan 8.360 nan 0.000 0.466 408 D N 0.642 121.055 120.400 0.021 0.000 2.117 408 D HA -0.106 4.534 4.640 -0.001 0.000 0.198 408 D C 1.971 178.287 176.300 0.028 0.000 0.982 408 D CA 0.781 54.794 54.000 0.021 0.000 0.828 408 D CB -0.139 40.668 40.800 0.013 0.000 0.967 408 D HN 0.185 nan 8.370 nan 0.000 0.464 409 I N 0.484 121.074 120.570 0.034 0.000 2.202 409 I HA -0.245 3.925 4.170 -0.001 0.000 0.242 409 I C 2.572 178.721 176.117 0.053 0.000 1.091 409 I CA 0.955 62.282 61.300 0.045 0.000 1.368 409 I CB -0.224 37.812 38.000 0.060 0.000 1.058 409 I HN -0.003 nan 8.210 nan 0.000 0.410 410 Q N 0.764 120.597 119.800 0.054 0.000 2.084 410 Q HA -0.248 4.091 4.340 -0.001 0.000 0.202 410 Q C 1.748 177.787 176.000 0.066 0.000 0.978 410 Q CA 1.780 57.619 55.803 0.060 0.000 0.844 410 Q CB 0.032 28.801 28.738 0.052 0.000 0.898 410 Q HN 0.438 nan 8.270 nan 0.000 0.426 411 D N 0.239 120.672 120.400 0.055 0.000 2.133 411 D HA -0.177 4.463 4.640 -0.001 0.000 0.195 411 D C 1.438 177.769 176.300 0.051 0.000 0.997 411 D CA 1.377 55.410 54.000 0.054 0.000 0.840 411 D CB -0.421 40.403 40.800 0.039 0.000 0.947 411 D HN 0.348 nan 8.370 nan 0.000 0.452 412 N N -0.435 118.292 118.700 0.044 0.000 2.166 412 N HA -0.052 4.688 4.740 -0.001 0.000 0.186 412 N C 1.888 177.431 175.510 0.054 0.000 1.019 412 N CA 0.442 53.516 53.050 0.040 0.000 0.856 412 N CB 0.030 38.537 38.487 0.034 0.000 0.993 412 N HN 0.108 nan 8.380 nan 0.000 0.426 413 L N 0.235 121.501 121.223 0.072 0.000 2.109 413 L HA -0.071 4.269 4.340 -0.001 0.000 0.207 413 L C 1.946 178.886 176.870 0.116 0.000 1.086 413 L CA 0.628 55.525 54.840 0.095 0.000 0.760 413 L CB -0.281 41.837 42.059 0.099 0.000 0.910 413 L HN 0.201 nan 8.230 nan 0.000 0.437 414 L N -0.750 120.547 121.223 0.124 0.000 2.093 414 L HA -0.210 4.130 4.340 -0.001 0.000 0.208 414 L C 2.741 179.649 176.870 0.064 0.000 1.085 414 L CA 1.204 56.154 54.840 0.183 0.000 0.755 414 L CB -0.388 41.808 42.059 0.228 0.000 0.904 414 L HN 0.319 nan 8.230 nan 0.000 0.435 415 Q N -0.549 119.263 119.800 0.021 0.000 2.084 415 Q HA -0.210 4.129 4.340 -0.001 0.000 0.202 415 Q C 2.404 178.383 176.000 -0.034 0.000 0.978 415 Q CA 1.650 57.429 55.803 -0.040 0.000 0.844 415 Q CB -0.212 28.516 28.738 -0.015 0.000 0.898 415 Q HN 0.583 nan 8.270 nan 0.000 0.426 416 A N 0.584 123.416 122.820 0.019 0.000 1.969 416 A HA -0.155 4.165 4.320 -0.001 0.000 0.218 416 A C 1.977 179.593 177.584 0.053 0.000 1.169 416 A CA 0.913 52.973 52.037 0.038 0.000 0.635 416 A CB -0.428 18.613 19.000 0.068 0.000 0.810 416 A HN 0.332 nan 8.150 nan 0.000 0.445 417 L N -0.035 121.240 121.223 0.087 0.000 2.005 417 L HA -0.086 4.253 4.340 -0.001 0.000 0.207 417 L C 2.243 179.146 176.870 0.056 0.000 1.072 417 L CA 2.623 57.553 54.840 0.149 0.000 0.744 417 L CB -0.731 41.517 42.059 0.313 0.000 0.895 417 L HN 0.565 nan 8.230 nan 0.000 0.433 418 E N -0.762 119.337 120.200 -0.167 0.000 2.070 418 E HA -0.302 4.047 4.350 -0.001 0.000 0.197 418 E C 2.189 178.691 176.600 -0.163 0.000 1.004 418 E CA 1.951 58.098 56.400 -0.421 0.000 0.805 418 E CB -0.333 28.901 29.700 -0.777 0.000 0.744 418 E HN 0.429 nan 8.360 nan 0.000 0.451 419 L N 1.118 122.279 121.223 -0.103 0.000 2.046 419 L HA -0.203 4.136 4.340 -0.001 0.000 0.208 419 L C 2.448 179.313 176.870 -0.009 0.000 1.077 419 L CA 2.243 57.053 54.840 -0.050 0.000 0.747 419 L CB -0.839 41.198 42.059 -0.036 0.000 0.896 419 L HN 0.185 nan 8.230 nan 0.000 0.432 420 Q N -0.182 119.627 119.800 0.014 0.000 2.061 420 Q HA -0.211 4.129 4.340 -0.001 0.000 0.204 420 Q C 2.021 178.064 176.000 0.073 0.000 0.984 420 Q CA 2.477 58.304 55.803 0.040 0.000 0.846 420 Q CB -0.648 28.127 28.738 0.061 0.000 0.902 420 Q HN 0.639 nan 8.270 nan 0.000 0.421 421 L N 0.146 121.426 121.223 0.095 0.000 2.093 421 L HA -0.106 4.234 4.340 -0.001 0.000 0.208 421 L C 2.627 179.569 176.870 0.119 0.000 1.085 421 L CA 1.441 56.370 54.840 0.150 0.000 0.755 421 L CB -0.619 41.510 42.059 0.117 0.000 0.904 421 L HN 0.245 nan 8.230 nan 0.000 0.435 422 K N 1.071 121.499 120.400 0.047 0.000 2.001 422 K HA -0.209 4.111 4.320 -0.001 0.000 0.214 422 K C 2.122 178.736 176.600 0.023 0.000 1.050 422 K CA 1.744 58.045 56.287 0.024 0.000 0.934 422 K CB -0.226 32.268 32.500 -0.011 0.000 0.718 422 K HN 0.201 nan 8.250 nan 0.000 0.443 423 L N 0.524 121.752 121.223 0.008 0.000 2.141 423 L HA -0.140 4.200 4.340 -0.001 0.000 0.209 423 L C 2.153 179.003 176.870 -0.032 0.000 1.094 423 L CA 1.123 55.956 54.840 -0.012 0.000 0.763 423 L CB -0.371 41.676 42.059 -0.020 0.000 0.908 423 L HN 0.299 nan 8.230 nan 0.000 0.437 424 N N -1.744 116.943 118.700 -0.022 0.000 2.356 424 N HA -0.036 4.704 4.740 -0.001 0.000 0.178 424 N C 0.065 175.365 175.510 -0.351 0.000 1.075 424 N CA 0.335 53.302 53.050 -0.139 0.000 0.889 424 N CB 0.461 38.897 38.487 -0.085 0.000 0.999 424 N HN 0.239 nan 8.380 nan 0.000 0.464 425 H N -0.392 118.661 119.070 -0.028 0.000 2.675 425 H HA 0.249 4.805 4.556 -0.001 0.000 0.258 425 H C -1.802 173.513 175.328 -0.022 0.000 1.271 425 H CA -1.316 54.715 56.048 -0.029 0.000 1.462 425 H CB 1.865 31.608 29.762 -0.032 0.000 1.467 425 H HN 0.189 nan 8.280 nan 0.000 0.501 426 P HA -0.086 nan 4.420 nan 0.000 0.216 426 P C 0.603 177.920 177.300 0.027 0.000 1.153 426 P CA 1.048 64.157 63.100 0.015 0.000 0.844 426 P CB 0.553 32.245 31.700 -0.013 0.000 0.787 427 E N -0.036 120.184 120.200 0.033 0.000 2.411 427 E HA 0.212 4.562 4.350 -0.001 0.000 0.228 427 E C -0.523 176.096 176.600 0.032 0.000 1.169 427 E CA -0.088 56.327 56.400 0.025 0.000 1.421 427 E CB -0.211 29.496 29.700 0.012 0.000 1.333 427 E HN 0.153 nan 8.360 nan 0.000 0.434 428 S N -0.751 114.972 115.700 0.040 0.000 2.333 428 S HA 0.112 4.582 4.470 -0.001 0.000 0.208 428 S C -0.396 174.215 174.600 0.020 0.000 0.911 428 S CA -0.904 57.308 58.200 0.020 0.000 1.075 428 S CB 0.917 64.118 63.200 0.002 0.000 1.293 428 S HN 0.062 nan 8.310 nan 0.000 0.396 429 S N 1.902 117.612 115.700 0.018 0.000 2.573 429 S HA 0.358 4.828 4.470 -0.001 0.000 0.277 429 S C 0.809 175.421 174.600 0.021 0.000 1.346 429 S CA 0.791 59.005 58.200 0.023 0.000 1.034 429 S CB 0.343 63.555 63.200 0.020 0.000 0.879 429 S HN 1.035 nan 8.310 nan 0.000 0.528 430 Q N 0.180 120.004 119.800 0.040 0.000 2.424 430 Q HA -0.171 4.169 4.340 -0.001 0.000 0.234 430 Q C 0.445 176.463 176.000 0.031 0.000 0.748 430 Q CA 0.905 56.735 55.803 0.045 0.000 1.286 430 Q CB -1.980 26.773 28.738 0.025 0.000 1.494 430 Q HN 0.721 nan 8.270 nan 0.000 0.683 431 L N -0.644 120.593 121.223 0.023 0.000 2.027 431 L HA 0.011 4.350 4.340 -0.001 0.000 0.206 431 L C 1.643 178.529 176.870 0.027 0.000 1.074 431 L CA 2.344 57.167 54.840 -0.029 0.000 0.745 431 L CB -0.438 41.555 42.059 -0.110 0.000 0.898 431 L HN 0.455 nan 8.230 nan 0.000 0.433 432 F N 0.512 120.446 119.950 -0.026 0.000 2.161 432 F HA -0.221 4.306 4.527 -0.001 0.000 0.300 432 F C 2.209 178.035 175.800 0.044 0.000 1.089 432 F CA 1.578 59.588 58.000 0.017 0.000 1.282 432 F CB -0.640 38.376 39.000 0.028 0.000 1.010 432 F HN 0.156 nan 8.300 nan 0.000 0.485 433 A N 0.352 123.122 122.820 -0.084 0.000 1.898 433 A HA -0.162 4.158 4.320 -0.001 0.000 0.216 433 A C 2.259 179.772 177.584 -0.117 0.000 1.181 433 A CA 1.621 53.568 52.037 -0.151 0.000 0.620 433 A CB -0.628 18.368 19.000 -0.006 0.000 0.819 433 A HN 0.456 nan 8.150 nan 0.000 0.442 434 K N -0.790 119.573 120.400 -0.062 0.000 2.097 434 K HA -0.107 4.212 4.320 -0.001 0.000 0.206 434 K C 1.701 178.299 176.600 -0.004 0.000 1.049 434 K CA 1.229 57.495 56.287 -0.035 0.000 0.933 434 K CB -0.348 32.120 32.500 -0.053 0.000 0.717 434 K HN 0.305 nan 8.250 nan 0.000 0.442 435 L N 1.060 122.267 121.223 -0.026 0.000 2.093 435 L HA -0.129 4.210 4.340 -0.001 0.000 0.208 435 L C 2.041 179.012 176.870 0.168 0.000 1.085 435 L CA 1.403 56.309 54.840 0.110 0.000 0.755 435 L CB -0.341 41.776 42.059 0.097 0.000 0.904 435 L HN 0.157 nan 8.230 nan 0.000 0.435 436 L N -1.637 119.538 121.223 -0.079 0.000 2.056 436 L HA -0.199 4.140 4.340 -0.001 0.000 0.207 436 L C 2.530 179.406 176.870 0.011 0.000 1.078 436 L CA 0.900 55.685 54.840 -0.093 0.000 0.749 436 L CB -0.509 41.402 42.059 -0.245 0.000 0.901 436 L HN 0.281 nan 8.230 nan 0.000 0.433 437 Q N 0.542 120.353 119.800 0.019 0.000 2.170 437 Q HA -0.183 4.156 4.340 -0.001 0.000 0.203 437 Q C 2.113 178.194 176.000 0.134 0.000 0.976 437 Q CA 1.523 57.361 55.803 0.059 0.000 0.858 437 Q CB 0.036 28.800 28.738 0.044 0.000 0.907 437 Q HN 0.150 nan 8.270 nan 0.000 0.433 438 K N -0.122 120.407 120.400 0.214 0.000 2.032 438 K HA -0.126 4.193 4.320 -0.001 0.000 0.209 438 K C 2.094 178.880 176.600 0.310 0.000 1.048 438 K CA 1.624 58.130 56.287 0.366 0.000 0.927 438 K CB -0.544 32.287 32.500 0.551 0.000 0.712 438 K HN 0.351 nan 8.250 nan 0.000 0.441 439 M N 0.594 120.346 119.600 0.253 0.000 2.108 439 M HA -0.206 4.273 4.480 -0.001 0.000 0.257 439 M C 2.078 178.410 176.300 0.053 0.000 1.071 439 M CA 1.960 57.313 55.300 0.089 0.000 1.093 439 M CB -0.508 32.084 32.600 -0.013 0.000 1.345 439 M HN 0.141 nan 8.290 nan 0.000 0.403 440 T N -0.343 114.249 114.554 0.063 0.000 2.701 440 T HA -0.140 4.209 4.350 -0.001 0.000 0.263 440 T C 1.303 176.037 174.700 0.057 0.000 1.040 440 T CA 1.485 63.613 62.100 0.047 0.000 1.147 440 T CB -0.476 68.416 68.868 0.041 0.000 0.865 440 T HN 0.330 nan 8.240 nan 0.000 0.426 441 D N 1.235 121.692 120.400 0.096 0.000 2.170 441 D HA -0.095 4.545 4.640 -0.001 0.000 0.193 441 D C 2.058 178.367 176.300 0.015 0.000 1.004 441 D CA 0.870 54.933 54.000 0.104 0.000 0.860 441 D CB -0.499 40.439 40.800 0.231 0.000 0.931 441 D HN 0.293 nan 8.370 nan 0.000 0.448 442 L N -0.014 121.191 121.223 -0.030 0.000 2.046 442 L HA -0.169 4.171 4.340 -0.001 0.000 0.208 442 L C 2.556 179.401 176.870 -0.042 0.000 1.077 442 L CA 1.184 55.936 54.840 -0.147 0.000 0.747 442 L CB -0.214 41.764 42.059 -0.135 0.000 0.896 442 L HN -0.034 nan 8.230 nan 0.000 0.432 443 R N -0.783 119.720 120.500 0.006 0.000 2.127 443 R HA -0.178 4.162 4.340 -0.001 0.000 0.238 443 R C 2.363 178.690 176.300 0.044 0.000 1.134 443 R CA 1.048 57.173 56.100 0.043 0.000 0.975 443 R CB -0.174 30.154 30.300 0.046 0.000 0.865 443 R HN 0.342 nan 8.270 nan 0.000 0.447 444 Q N 0.070 119.885 119.800 0.025 0.000 2.187 444 Q HA -0.033 4.307 4.340 -0.001 0.000 0.199 444 Q C 2.093 178.099 176.000 0.010 0.000 0.957 444 Q CA 0.879 56.695 55.803 0.022 0.000 0.857 444 Q CB 0.137 28.888 28.738 0.022 0.000 0.929 444 Q HN 0.316 nan 8.270 nan 0.000 0.453 445 I N 0.208 120.766 120.570 -0.020 0.000 2.163 445 I HA -0.235 3.934 4.170 -0.001 0.000 0.243 445 I C 2.388 178.525 176.117 0.034 0.000 1.085 445 I CA 1.079 62.345 61.300 -0.056 0.000 1.347 445 I CB -1.436 36.454 38.000 -0.183 0.000 1.044 445 I HN -0.022 nan 8.210 nan 0.000 0.408 446 V N 0.635 120.621 119.914 0.120 0.000 2.358 446 V HA -0.227 3.892 4.120 -0.001 0.000 0.246 446 V C 2.574 178.758 176.094 0.149 0.000 1.047 446 V CA 2.143 64.571 62.300 0.215 0.000 1.035 446 V CB -1.136 30.799 31.823 0.187 0.000 0.658 446 V HN 0.428 nan 8.190 nan 0.000 0.452 447 T N -0.529 114.077 114.554 0.086 0.000 2.746 447 T HA -0.199 4.150 4.350 -0.001 0.000 0.267 447 T C 1.899 176.606 174.700 0.013 0.000 1.039 447 T CA 1.656 63.785 62.100 0.048 0.000 1.142 447 T CB -0.193 68.699 68.868 0.040 0.000 0.866 447 T HN 0.453 nan 8.240 nan 0.000 0.444 448 E N 0.035 120.239 120.200 0.007 0.000 2.110 448 E HA -0.137 4.212 4.350 -0.001 0.000 0.193 448 E C 1.923 178.490 176.600 -0.054 0.000 0.988 448 E CA 1.015 57.394 56.400 -0.036 0.000 0.804 448 E CB -0.161 29.515 29.700 -0.040 0.000 0.745 448 E HN 0.598 nan 8.360 nan 0.000 0.458 449 H N -0.818 118.199 119.070 -0.088 0.000 2.395 449 H HA -0.034 4.521 4.556 -0.001 0.000 0.299 449 H C 1.832 177.103 175.328 -0.095 0.000 1.070 449 H CA 1.602 57.607 56.048 -0.072 0.000 1.356 449 H CB 0.108 29.907 29.762 0.062 0.000 1.401 449 H HN 0.137 nan 8.280 nan 0.000 0.524 450 V N -1.685 118.167 119.914 -0.103 0.000 2.719 450 V HA -0.089 4.030 4.120 -0.001 0.000 0.252 450 V C 2.099 178.065 176.094 -0.213 0.000 1.065 450 V CA 1.581 63.742 62.300 -0.232 0.000 1.086 450 V CB -0.538 31.217 31.823 -0.112 0.000 0.700 450 V HN 0.348 nan 8.190 nan 0.000 0.467 451 Q N -0.133 119.570 119.800 -0.162 0.000 2.079 451 Q HA -0.040 4.300 4.340 -0.001 0.000 0.200 451 Q C 2.261 178.134 176.000 -0.212 0.000 0.974 451 Q CA 2.076 57.786 55.803 -0.153 0.000 0.840 451 Q CB -0.166 28.500 28.738 -0.120 0.000 0.898 451 Q HN 0.696 nan 8.270 nan 0.000 0.430 452 L N 0.255 121.297 121.223 -0.301 0.000 2.141 452 L HA -0.139 4.200 4.340 -0.001 0.000 0.209 452 L C 2.004 178.684 176.870 -0.316 0.000 1.094 452 L CA 0.648 55.237 54.840 -0.417 0.000 0.763 452 L CB -0.045 41.567 42.059 -0.745 0.000 0.908 452 L HN 0.368 nan 8.230 nan 0.000 0.437 453 L N -0.860 120.204 121.223 -0.265 0.000 2.093 453 L HA -0.246 4.094 4.340 -0.001 0.000 0.208 453 L C 2.575 179.356 176.870 -0.147 0.000 1.085 453 L CA 1.237 55.988 54.840 -0.147 0.000 0.755 453 L CB -0.353 41.491 42.059 -0.358 0.000 0.904 453 L HN 0.385 nan 8.230 nan 0.000 0.435 454 Q N -0.713 118.985 119.800 -0.170 0.000 2.096 454 Q HA -0.206 4.134 4.340 -0.001 0.000 0.204 454 Q C 2.263 178.189 176.000 -0.122 0.000 0.982 454 Q CA 1.681 57.408 55.803 -0.127 0.000 0.850 454 Q CB -0.126 28.543 28.738 -0.114 0.000 0.901 454 Q HN 0.376 nan 8.270 nan 0.000 0.422 455 V N 1.157 120.979 119.914 -0.153 0.000 2.295 455 V HA -0.267 3.853 4.120 -0.001 0.000 0.246 455 V C 2.220 178.213 176.094 -0.168 0.000 1.049 455 V CA 1.277 63.481 62.300 -0.159 0.000 1.024 455 V CB -0.574 31.131 31.823 -0.195 0.000 0.648 455 V HN 0.371 nan 8.190 nan 0.000 0.447 456 I N -0.074 120.382 120.570 -0.190 0.000 2.151 456 I HA -0.251 3.919 4.170 -0.001 0.000 0.243 456 I C 2.504 178.544 176.117 -0.129 0.000 1.080 456 I CA 1.765 62.938 61.300 -0.213 0.000 1.339 456 I CB -1.268 36.596 38.000 -0.226 0.000 1.039 456 I HN 0.350 nan 8.210 nan 0.000 0.409 457 K N 0.955 121.300 120.400 -0.091 0.000 2.097 457 K HA -0.133 4.186 4.320 -0.001 0.000 0.205 457 K C 2.032 178.601 176.600 -0.051 0.000 1.050 457 K CA 1.110 57.365 56.287 -0.053 0.000 0.938 457 K CB -0.056 32.418 32.500 -0.043 0.000 0.718 457 K HN 0.424 nan 8.250 nan 0.000 0.442 458 K N -0.256 120.104 120.400 -0.067 0.000 2.262 458 K HA -0.024 4.295 4.320 -0.001 0.000 0.200 458 K C 1.952 178.516 176.600 -0.059 0.000 1.049 458 K CA 1.294 57.547 56.287 -0.057 0.000 0.979 458 K CB 0.312 32.776 32.500 -0.061 0.000 0.773 458 K HN 0.213 nan 8.250 nan 0.000 0.474 459 T N -1.725 112.781 114.554 -0.079 0.000 2.990 459 T HA 0.113 4.463 4.350 -0.001 0.000 0.249 459 T C 0.526 175.188 174.700 -0.062 0.000 1.039 459 T CA -0.196 61.857 62.100 -0.078 0.000 1.036 459 T CB 0.325 69.130 68.868 -0.105 0.000 0.994 459 T HN -0.181 nan 8.240 nan 0.000 0.489 460 E N 1.927 122.090 120.200 -0.062 0.000 2.242 460 E HA 0.344 4.694 4.350 -0.001 0.000 0.275 460 E C 0.967 177.566 176.600 -0.001 0.000 1.002 460 E CA 0.036 56.423 56.400 -0.022 0.000 0.841 460 E CB 1.921 31.616 29.700 -0.008 0.000 1.109 460 E HN 0.409 nan 8.360 nan 0.000 0.394 461 T N -1.724 112.839 114.554 0.015 0.000 2.925 461 T HA -0.064 4.286 4.350 -0.001 0.000 0.245 461 T C 0.518 175.234 174.700 0.025 0.000 1.025 461 T CA 0.320 62.429 62.100 0.015 0.000 1.149 461 T CB 0.047 68.924 68.868 0.014 0.000 0.866 461 T HN 0.385 nan 8.240 nan 0.000 0.437 462 D N 1.939 122.361 120.400 0.036 0.000 2.970 462 D HA 0.289 4.929 4.640 -0.001 0.000 0.282 462 D C -0.027 176.309 176.300 0.060 0.000 1.291 462 D CA -0.497 53.529 54.000 0.043 0.000 0.967 462 D CB 0.027 40.850 40.800 0.038 0.000 1.017 462 D HN 0.195 nan 8.370 nan 0.000 0.512 463 M N 0.179 119.818 119.600 0.065 0.000 2.159 463 M HA 0.266 4.746 4.480 -0.001 0.000 0.293 463 M C 0.755 177.119 176.300 0.106 0.000 1.186 463 M CA -0.602 54.758 55.300 0.100 0.000 1.073 463 M CB 1.009 33.662 32.600 0.087 0.000 1.419 463 M HN 0.044 nan 8.290 nan 0.000 0.490 464 S N -0.054 115.734 115.700 0.146 0.000 3.053 464 S HA 0.282 4.752 4.470 -0.001 0.000 0.255 464 S C 0.051 174.707 174.600 0.093 0.000 0.976 464 S CA -0.571 57.691 58.200 0.103 0.000 1.159 464 S CB 0.009 63.266 63.200 0.095 0.000 1.110 464 S HN 0.652 nan 8.310 nan 0.000 0.633 465 L N 4.355 125.666 121.223 0.147 0.000 3.544 465 L HA -0.182 4.157 4.340 -0.001 0.000 0.404 465 L C 0.557 177.470 176.870 0.071 0.000 1.080 465 L CA 0.828 55.751 54.840 0.138 0.000 0.763 465 L CB 0.078 42.231 42.059 0.157 0.000 1.168 465 L HN 0.511 nan 8.230 nan 0.000 0.723 466 H N 8.394 127.414 119.070 -0.084 0.000 3.034 466 H HA 0.032 4.587 4.556 -0.001 0.000 0.324 466 H C -1.611 173.669 175.328 -0.079 0.000 1.015 466 H CA -1.150 54.804 56.048 -0.156 0.000 1.429 466 H CB 1.176 30.731 29.762 -0.345 0.000 1.429 466 H HN 0.454 nan 8.280 nan 0.000 0.585 467 P HA -0.189 nan 4.420 nan 0.000 0.218 467 P C 1.985 179.334 177.300 0.083 0.000 1.148 467 P CA 0.719 63.786 63.100 -0.055 0.000 0.822 467 P CB 0.465 32.078 31.700 -0.146 0.000 0.784 468 L N -1.140 120.251 121.223 0.279 0.000 2.056 468 L HA -0.131 4.208 4.340 -0.001 0.000 0.207 468 L C 2.305 179.193 176.870 0.029 0.000 1.078 468 L CA 1.355 56.280 54.840 0.141 0.000 0.749 468 L CB -0.657 41.466 42.059 0.107 0.000 0.901 468 L HN -0.070 nan 8.230 nan 0.000 0.433 469 L N -0.284 120.964 121.223 0.041 0.000 2.093 469 L HA -0.232 4.108 4.340 -0.001 0.000 0.208 469 L C 2.504 179.383 176.870 0.014 0.000 1.085 469 L CA 1.534 56.331 54.840 -0.072 0.000 0.755 469 L CB -1.240 40.821 42.059 0.003 0.000 0.904 469 L HN 0.355 nan 8.230 nan 0.000 0.435 470 Q N -0.716 119.165 119.800 0.135 0.000 2.135 470 Q HA -0.226 4.113 4.340 -0.001 0.000 0.204 470 Q C 2.131 178.187 176.000 0.093 0.000 0.981 470 Q CA 1.542 57.442 55.803 0.162 0.000 0.856 470 Q CB 0.133 28.934 28.738 0.105 0.000 0.902 470 Q HN 0.356 nan 8.270 nan 0.000 0.425 471 E N 0.216 120.436 120.200 0.032 0.000 2.051 471 E HA -0.169 4.181 4.350 -0.001 0.000 0.192 471 E C 1.980 178.561 176.600 -0.032 0.000 0.991 471 E CA 1.087 57.489 56.400 0.004 0.000 0.799 471 E CB -0.196 29.501 29.700 -0.004 0.000 0.748 471 E HN 0.484 nan 8.360 nan 0.000 0.449 472 I N 0.082 120.593 120.570 -0.098 0.000 2.179 472 I HA -0.293 3.877 4.170 -0.001 0.000 0.242 472 I C 2.181 178.200 176.117 -0.163 0.000 1.088 472 I CA 1.154 62.352 61.300 -0.171 0.000 1.357 472 I CB -0.352 37.495 38.000 -0.255 0.000 1.051 472 I HN 0.088 nan 8.210 nan 0.000 0.409 473 Y N 0.944 121.223 120.300 -0.034 0.000 2.373 473 Y HA -0.134 4.416 4.550 -0.001 0.000 0.293 473 Y C 2.415 178.275 175.900 -0.065 0.000 1.129 473 Y CA 0.538 58.595 58.100 -0.072 0.000 1.226 473 Y CB -0.704 37.729 38.460 -0.044 0.000 1.000 473 Y HN 0.053 nan 8.280 nan 0.000 0.549 474 K N 0.208 120.672 120.400 0.107 0.000 2.013 474 K HA -0.230 4.090 4.320 -0.001 0.000 0.225 474 K C -0.035 176.587 176.600 0.037 0.000 1.056 474 K CA 2.249 58.572 56.287 0.061 0.000 0.971 474 K CB -0.279 32.243 32.500 0.037 0.000 0.731 474 K HN 0.235 nan 8.250 nan 0.000 0.450 475 D N 0.570 120.980 120.400 0.016 0.000 2.980 475 D HA 0.171 4.811 4.640 -0.001 0.000 0.333 475 D C -0.063 176.253 176.300 0.026 0.000 1.356 475 D CA -0.060 53.957 54.000 0.028 0.000 0.847 475 D CB 0.250 41.076 40.800 0.043 0.000 1.122 475 D HN 0.125 nan 8.370 nan 0.000 0.475 476 L N 0.000 121.209 121.223 -0.023 0.000 2.949 476 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 476 L CA 0.000 54.801 54.840 -0.065 0.000 0.813 476 L CB 0.000 41.974 42.059 -0.141 0.000 0.961 476 L HN 0.000 nan 8.230 nan 0.000 0.502