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 2q8s_1_A DATA FIRST_RESID 207 DATA SEQUENCE ESADLRALAK HLYDSYIKSF PLTKAKARAI LTGKTTDKSP FVIYDMNSLM DATA SEQUENCE MGEDXXXXXX XXXXXXXXXE 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 PLLQEIYK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 207 E HA 0.000 nan 4.350 nan 0.000 0.291 207 E C 0.000 176.597 176.600 -0.004 0.000 1.382 207 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 207 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 208 S N 2.653 118.349 115.700 -0.007 0.000 2.383 208 S HA -0.132 4.337 4.470 -0.001 0.000 0.227 208 S C 2.031 176.628 174.600 -0.004 0.000 1.026 208 S CA 0.934 59.128 58.200 -0.010 0.000 0.981 208 S CB -0.447 62.744 63.200 -0.015 0.000 0.818 208 S HN 0.668 nan 8.310 nan 0.000 0.472 209 A N 2.520 125.339 122.820 -0.001 0.000 1.958 209 A HA -0.236 4.084 4.320 -0.001 0.000 0.221 209 A C 1.785 179.374 177.584 0.008 0.000 1.178 209 A CA 2.082 54.121 52.037 0.003 0.000 0.642 209 A CB -1.068 17.934 19.000 0.003 0.000 0.816 209 A HN 0.545 nan 8.150 nan 0.000 0.453 210 D N -0.287 120.117 120.400 0.006 0.000 2.144 210 D HA -0.057 4.583 4.640 -0.001 0.000 0.200 210 D C 1.838 178.147 176.300 0.015 0.000 0.978 210 D CA 0.986 54.991 54.000 0.008 0.000 0.833 210 D CB -0.182 40.621 40.800 0.004 0.000 0.961 210 D HN 0.457 nan 8.370 nan 0.000 0.470 211 L N 0.205 121.436 121.223 0.012 0.000 2.056 211 L HA -0.073 4.267 4.340 -0.001 0.000 0.207 211 L C 2.359 179.245 176.870 0.027 0.000 1.078 211 L CA 1.061 55.912 54.840 0.018 0.000 0.749 211 L CB -0.258 41.803 42.059 0.003 0.000 0.901 211 L HN -0.044 nan 8.230 nan 0.000 0.433 212 R N 0.034 120.545 120.500 0.019 0.000 2.096 212 R HA -0.108 4.232 4.340 -0.001 0.000 0.235 212 R C 2.441 178.770 176.300 0.047 0.000 1.127 212 R CA 1.233 57.347 56.100 0.025 0.000 0.968 212 R CB -0.482 29.826 30.300 0.013 0.000 0.861 212 R HN 0.341 nan 8.270 nan 0.000 0.440 213 A N 1.096 123.943 122.820 0.046 0.000 1.930 213 A HA -0.136 4.183 4.320 -0.001 0.000 0.217 213 A C 2.040 179.682 177.584 0.096 0.000 1.175 213 A CA 0.999 53.072 52.037 0.061 0.000 0.627 213 A CB -0.362 18.659 19.000 0.036 0.000 0.815 213 A HN 0.228 nan 8.150 nan 0.000 0.443 214 L N -0.289 120.985 121.223 0.086 0.000 2.056 214 L HA 0.033 4.372 4.340 -0.001 0.000 0.207 214 L C 2.640 179.614 176.870 0.173 0.000 1.078 214 L CA 2.043 56.959 54.840 0.127 0.000 0.749 214 L CB -0.941 41.170 42.059 0.088 0.000 0.901 214 L HN 0.329 nan 8.230 nan 0.000 0.433 215 A N -0.550 122.343 122.820 0.122 0.000 1.883 215 A HA -0.260 4.059 4.320 -0.001 0.000 0.217 215 A C 2.422 180.096 177.584 0.151 0.000 1.186 215 A CA 2.057 54.162 52.037 0.114 0.000 0.624 215 A CB -0.613 18.422 19.000 0.058 0.000 0.822 215 A HN 0.465 nan 8.150 nan 0.000 0.444 216 K N -1.551 118.938 120.400 0.148 0.000 2.063 216 K HA -0.234 4.085 4.320 -0.001 0.000 0.208 216 K C 2.076 178.802 176.600 0.210 0.000 1.048 216 K CA 1.871 58.268 56.287 0.182 0.000 0.928 216 K CB -0.340 32.244 32.500 0.139 0.000 0.713 216 K HN 0.789 nan 8.250 nan 0.000 0.442 217 H N 0.829 119.967 119.070 0.115 0.000 2.321 217 H HA -0.061 4.494 4.556 -0.001 0.000 0.300 217 H C 1.892 177.304 175.328 0.140 0.000 1.087 217 H CA 1.692 57.799 56.048 0.098 0.000 1.319 217 H CB -0.213 29.586 29.762 0.062 0.000 1.379 217 H HN 0.061 nan 8.280 nan 0.000 0.501 218 L N -0.866 120.380 121.223 0.039 0.000 2.056 218 L HA -0.168 4.171 4.340 -0.001 0.000 0.207 218 L C 2.278 179.322 176.870 0.289 0.000 1.078 218 L CA 1.252 56.151 54.840 0.098 0.000 0.749 218 L CB -0.618 41.590 42.059 0.249 0.000 0.901 218 L HN 0.325 nan 8.230 nan 0.000 0.433 219 Y N 1.302 121.663 120.300 0.101 0.000 2.128 219 Y HA -0.330 4.219 4.550 -0.001 0.000 0.284 219 Y C 2.300 178.281 175.900 0.135 0.000 1.154 219 Y CA 1.786 59.937 58.100 0.084 0.000 1.149 219 Y CB -0.548 37.926 38.460 0.024 0.000 0.976 219 Y HN 0.295 nan 8.280 nan 0.000 0.505 220 D N -1.007 119.403 120.400 0.017 0.000 2.123 220 D HA -0.173 4.466 4.640 -0.001 0.000 0.196 220 D C 2.054 178.320 176.300 -0.057 0.000 0.992 220 D CA 1.992 55.937 54.000 -0.093 0.000 0.833 220 D CB -0.094 40.686 40.800 -0.032 0.000 0.954 220 D HN 0.346 nan 8.370 nan 0.000 0.455 221 S N -1.253 114.434 115.700 -0.023 0.000 2.387 221 S HA -0.114 4.356 4.470 -0.001 0.000 0.226 221 S C 1.643 176.352 174.600 0.182 0.000 1.026 221 S CA 0.581 58.792 58.200 0.019 0.000 0.972 221 S CB -0.593 62.557 63.200 -0.082 0.000 0.814 221 S HN 0.436 nan 8.310 nan 0.000 0.477 222 Y N 2.800 123.212 120.300 0.187 0.000 2.097 222 Y HA -0.183 4.366 4.550 -0.000 0.000 0.282 222 Y C 1.973 177.898 175.900 0.043 0.000 1.152 222 Y CA 1.383 59.551 58.100 0.114 0.000 1.136 222 Y CB -0.393 38.162 38.460 0.158 0.000 0.975 222 Y HN 0.092 nan 8.280 nan 0.000 0.498 223 I N 0.742 121.411 120.570 0.166 0.000 2.208 223 I HA -0.309 3.861 4.170 -0.001 0.000 0.245 223 I C 2.092 178.165 176.117 -0.073 0.000 1.097 223 I CA 1.716 63.019 61.300 0.005 0.000 1.363 223 I CB -1.278 36.629 38.000 -0.156 0.000 1.051 223 I HN 0.310 nan 8.210 nan 0.000 0.413 224 K N 0.113 120.458 120.400 -0.091 0.000 2.217 224 K HA -0.018 4.301 4.320 -0.001 0.000 0.202 224 K C 2.146 178.629 176.600 -0.195 0.000 1.051 224 K CA 1.064 57.282 56.287 -0.115 0.000 0.952 224 K CB 0.008 32.454 32.500 -0.091 0.000 0.736 224 K HN 0.155 nan 8.250 nan 0.000 0.453 225 S N -0.096 115.406 115.700 -0.330 0.000 2.470 225 S HA 0.145 4.614 4.470 -0.001 0.000 0.222 225 S C -0.118 174.010 174.600 -0.786 0.000 1.024 225 S CA 0.248 58.080 58.200 -0.613 0.000 0.931 225 S CB 0.231 62.920 63.200 -0.852 0.000 0.791 225 S HN 0.051 nan 8.310 nan 0.000 0.513 226 F N 1.646 121.417 119.950 -0.299 0.000 2.382 226 F HA 0.429 4.955 4.527 -0.001 0.000 0.361 226 F C -2.160 173.503 175.800 -0.228 0.000 1.109 226 F CA -2.540 55.256 58.000 -0.340 0.000 1.031 226 F CB 1.212 39.840 39.000 -0.619 0.000 1.234 226 F HN -0.072 nan 8.300 nan 0.000 0.445 227 P HA -0.073 nan 4.420 nan 0.000 0.221 227 P C 0.124 177.432 177.300 0.012 0.000 1.150 227 P CA 0.799 63.892 63.100 -0.011 0.000 0.800 227 P CB 0.530 32.217 31.700 -0.022 0.000 0.787 228 L N 1.080 122.313 121.223 0.017 0.000 2.335 228 L HA 0.321 4.661 4.340 -0.001 0.000 0.268 228 L C 0.288 177.174 176.870 0.027 0.000 1.037 228 L CA -0.684 54.169 54.840 0.023 0.000 0.895 228 L CB -0.336 41.732 42.059 0.014 0.000 1.266 228 L HN -0.108 nan 8.230 nan 0.000 0.439 229 T N -0.129 114.466 114.554 0.069 0.000 2.754 229 T HA 0.186 4.535 4.350 -0.001 0.000 0.286 229 T C 1.107 175.884 174.700 0.128 0.000 0.997 229 T CA -0.075 62.108 62.100 0.139 0.000 0.982 229 T CB 0.888 69.890 68.868 0.224 0.000 1.027 229 T HN 0.607 nan 8.240 nan 0.000 0.529 230 K N 0.147 120.648 120.400 0.169 0.000 2.097 230 K HA -0.015 4.304 4.320 -0.001 0.000 0.205 230 K C 2.444 179.106 176.600 0.104 0.000 1.050 230 K CA 1.093 57.455 56.287 0.125 0.000 0.938 230 K CB -0.847 31.729 32.500 0.126 0.000 0.718 230 K HN 0.700 nan 8.250 nan 0.000 0.442 231 A N 1.648 124.538 122.820 0.116 0.000 1.902 231 A HA -0.219 4.101 4.320 -0.001 0.000 0.217 231 A C 2.057 179.687 177.584 0.076 0.000 1.181 231 A CA 1.932 54.024 52.037 0.091 0.000 0.623 231 A CB -0.530 18.532 19.000 0.105 0.000 0.818 231 A HN 0.416 nan 8.150 nan 0.000 0.443 232 K N -0.320 120.129 120.400 0.082 0.000 2.026 232 K HA -0.078 4.241 4.320 -0.001 0.000 0.208 232 K C 2.145 178.783 176.600 0.063 0.000 1.048 232 K CA 1.341 57.667 56.287 0.066 0.000 0.929 232 K CB -0.379 32.159 32.500 0.063 0.000 0.713 232 K HN 0.344 nan 8.250 nan 0.000 0.439 233 A N 1.606 124.470 122.820 0.072 0.000 1.883 233 A HA -0.171 4.148 4.320 -0.001 0.000 0.217 233 A C 2.097 179.723 177.584 0.071 0.000 1.186 233 A CA 1.449 53.533 52.037 0.078 0.000 0.624 233 A CB -0.495 18.556 19.000 0.086 0.000 0.822 233 A HN 0.263 nan 8.150 nan 0.000 0.444 234 R N -0.550 119.988 120.500 0.064 0.000 2.092 234 R HA -0.023 4.316 4.340 -0.001 0.000 0.231 234 R C 2.435 178.754 176.300 0.032 0.000 1.119 234 R CA 1.248 57.377 56.100 0.048 0.000 0.970 234 R CB -0.941 29.386 30.300 0.045 0.000 0.864 234 R HN 0.539 nan 8.270 nan 0.000 0.440 235 A N 1.430 124.271 122.820 0.035 0.000 1.877 235 A HA -0.131 4.189 4.320 -0.001 0.000 0.216 235 A C 2.272 179.865 177.584 0.016 0.000 1.186 235 A CA 1.223 53.274 52.037 0.024 0.000 0.620 235 A CB -0.505 18.513 19.000 0.030 0.000 0.822 235 A HN 0.178 nan 8.150 nan 0.000 0.443 236 I N -0.491 120.094 120.570 0.025 0.000 2.286 236 I HA -0.242 3.928 4.170 -0.001 0.000 0.248 236 I C 2.284 178.391 176.117 -0.016 0.000 1.115 236 I CA 1.045 62.355 61.300 0.017 0.000 1.392 236 I CB -0.236 37.790 38.000 0.043 0.000 1.065 236 I HN 0.276 nan 8.210 nan 0.000 0.418 237 L N -0.060 121.156 121.223 -0.011 0.000 2.179 237 L HA -0.115 4.224 4.340 -0.001 0.000 0.208 237 L C 2.650 179.477 176.870 -0.072 0.000 1.096 237 L CA 1.627 56.431 54.840 -0.060 0.000 0.779 237 L CB -0.690 41.367 42.059 -0.002 0.000 0.922 237 L HN 0.402 nan 8.230 nan 0.000 0.443 238 T N -4.245 110.288 114.554 -0.035 0.000 3.054 238 T HA 0.190 4.539 4.350 -0.001 0.000 0.259 238 T C 1.404 176.082 174.700 -0.036 0.000 1.092 238 T CA 0.619 62.699 62.100 -0.033 0.000 1.121 238 T CB 0.539 69.398 68.868 -0.013 0.000 0.912 238 T HN 0.403 nan 8.240 nan 0.000 0.489 239 G N 1.181 109.962 108.800 -0.032 0.000 2.143 239 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.175 239 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.175 239 G C -0.101 174.790 174.900 -0.014 0.000 1.004 239 G CA -0.470 44.613 45.100 -0.028 0.000 0.671 239 G HN 0.526 nan 8.290 nan 0.000 0.512 240 K N 0.283 120.679 120.400 -0.007 0.000 2.401 240 K HA 0.291 4.611 4.320 -0.001 0.000 0.278 240 K C 1.119 177.721 176.600 0.003 0.000 1.018 240 K CA 0.487 56.774 56.287 0.000 0.000 0.981 240 K CB 1.084 33.588 32.500 0.007 0.000 0.933 240 K HN 0.080 nan 8.250 nan 0.000 0.477 241 T N 1.266 115.822 114.554 0.004 0.000 3.169 241 T HA -0.038 4.312 4.350 -0.001 0.000 0.250 241 T C 1.584 176.290 174.700 0.010 0.000 1.111 241 T CA 1.015 63.118 62.100 0.006 0.000 1.010 241 T CB -0.026 68.844 68.868 0.004 0.000 0.984 241 T HN 0.763 nan 8.240 nan 0.000 0.537 242 T N -1.351 113.210 114.554 0.012 0.000 2.821 242 T HA 0.006 4.356 4.350 -0.001 0.000 0.267 242 T C 0.443 175.154 174.700 0.019 0.000 1.046 242 T CA 0.882 62.992 62.100 0.016 0.000 1.139 242 T CB -0.092 68.787 68.868 0.019 0.000 0.871 242 T HN 0.353 nan 8.240 nan 0.000 0.454 243 D N -0.176 120.235 120.400 0.019 0.000 2.497 243 D HA 0.576 5.216 4.640 -0.001 0.000 0.243 243 D C -0.713 175.599 176.300 0.020 0.000 1.039 243 D CA -0.867 53.147 54.000 0.023 0.000 1.052 243 D CB 1.698 42.514 40.800 0.028 0.000 1.344 243 D HN 0.339 nan 8.370 nan 0.000 0.553 244 K N -0.260 120.155 120.400 0.026 0.000 2.208 244 K HA 0.610 4.930 4.320 -0.001 0.000 0.247 244 K C -0.715 175.902 176.600 0.029 0.000 0.953 244 K CA -0.700 55.603 56.287 0.026 0.000 0.837 244 K CB 1.387 33.906 32.500 0.031 0.000 1.131 244 K HN 0.498 nan 8.250 nan 0.000 0.431 245 S N 2.786 118.501 115.700 0.024 0.000 2.564 245 S HA 0.307 4.777 4.470 -0.001 0.000 0.278 245 S C -2.092 172.539 174.600 0.051 0.000 1.333 245 S CA -1.064 57.145 58.200 0.016 0.000 1.048 245 S CB 0.416 63.616 63.200 -0.001 0.000 0.900 245 S HN 0.590 nan 8.310 nan 0.000 0.505 246 P HA 0.324 nan 4.420 nan 0.000 0.281 246 P C -0.870 176.519 177.300 0.149 0.000 1.249 246 P CA -0.745 62.430 63.100 0.125 0.000 0.810 246 P CB 0.449 32.237 31.700 0.147 0.000 1.008 247 F N 2.402 122.402 119.950 0.084 0.000 2.443 247 F HA 0.226 4.753 4.527 -0.001 0.000 0.353 247 F C -0.306 175.577 175.800 0.139 0.000 1.101 247 F CA 0.104 58.157 58.000 0.088 0.000 1.226 247 F CB 0.657 39.696 39.000 0.066 0.000 1.140 247 F HN 0.002 nan 8.300 nan 0.000 0.557 248 V N 7.821 127.439 119.914 -0.493 0.000 2.398 248 V HA 0.332 4.451 4.120 -0.001 0.000 0.286 248 V C -0.006 176.018 176.094 -0.117 0.000 1.026 248 V CA -0.729 61.510 62.300 -0.103 0.000 0.868 248 V CB 1.502 33.312 31.823 -0.023 0.000 0.982 248 V HN 0.537 nan 8.190 nan 0.000 0.443 249 I N 6.062 126.666 120.570 0.056 0.000 2.354 249 I HA 0.313 4.483 4.170 -0.001 0.000 0.286 249 I C 0.191 176.183 176.117 -0.208 0.000 1.007 249 I CA -0.278 60.955 61.300 -0.111 0.000 1.167 249 I CB 0.756 38.694 38.000 -0.103 0.000 1.320 249 I HN 0.858 nan 8.210 nan 0.000 0.458 250 Y N 3.307 123.393 120.300 -0.355 0.000 2.432 250 Y HA 0.415 4.964 4.550 -0.001 0.000 0.252 250 Y C -0.075 175.658 175.900 -0.277 0.000 1.097 250 Y CA -0.648 57.308 58.100 -0.239 0.000 1.250 250 Y CB 0.335 38.748 38.460 -0.079 0.000 1.245 250 Y HN 0.501 nan 8.280 nan 0.000 0.522 251 D N -1.395 118.429 120.400 -0.960 0.000 2.838 251 D HA 0.132 4.771 4.640 -0.001 0.000 0.334 251 D C 0.715 176.736 176.300 -0.465 0.000 1.315 251 D CA -0.588 53.114 54.000 -0.496 0.000 0.917 251 D CB 0.249 40.848 40.800 -0.335 0.000 1.435 251 D HN -0.092 nan 8.370 nan 0.000 0.517 252 M N 0.040 119.583 119.600 -0.095 0.000 2.156 252 M HA -0.002 4.478 4.480 -0.001 0.000 0.264 252 M C 1.238 177.487 176.300 -0.086 0.000 1.067 252 M CA 1.350 56.645 55.300 -0.009 0.000 1.131 252 M CB -1.500 31.136 32.600 0.060 0.000 1.368 252 M HN 0.389 nan 8.290 nan 0.000 0.416 253 N N 0.917 119.544 118.700 -0.121 0.000 2.142 253 N HA -0.100 4.639 4.740 -0.001 0.000 0.186 253 N C 1.867 177.318 175.510 -0.099 0.000 1.023 253 N CA 1.848 54.846 53.050 -0.087 0.000 0.852 253 N CB -0.527 37.924 38.487 -0.059 0.000 0.998 253 N HN 0.435 nan 8.380 nan 0.000 0.424 254 S N 0.424 115.973 115.700 -0.251 0.000 2.382 254 S HA -0.080 4.390 4.470 -0.001 0.000 0.228 254 S C 1.931 176.528 174.600 -0.004 0.000 1.027 254 S CA 0.592 58.709 58.200 -0.139 0.000 0.991 254 S CB -0.628 62.247 63.200 -0.542 0.000 0.823 254 S HN 0.231 nan 8.310 nan 0.000 0.469 255 L N 1.243 122.362 121.223 -0.174 0.000 2.017 255 L HA 0.118 4.457 4.340 -0.001 0.000 0.208 255 L C 2.599 179.453 176.870 -0.025 0.000 1.073 255 L CA 1.812 56.601 54.840 -0.086 0.000 0.745 255 L CB -0.663 41.348 42.059 -0.081 0.000 0.894 255 L HN 0.307 nan 8.230 nan 0.000 0.432 256 M N -1.692 117.890 119.600 -0.030 0.000 2.149 256 M HA -0.253 4.227 4.480 -0.001 0.000 0.261 256 M C 2.148 178.421 176.300 -0.045 0.000 1.064 256 M CA 1.681 56.966 55.300 -0.025 0.000 1.102 256 M CB -0.274 32.315 32.600 -0.017 0.000 1.369 256 M HN 0.348 nan 8.290 nan 0.000 0.408 257 M N -0.869 118.710 119.600 -0.035 0.000 2.156 257 M HA -0.054 4.426 4.480 -0.001 0.000 0.264 257 M C 2.341 178.443 176.300 -0.330 0.000 1.067 257 M CA 1.700 56.940 55.300 -0.101 0.000 1.131 257 M CB -1.376 31.264 32.600 0.066 0.000 1.368 257 M HN 0.372 nan 8.290 nan 0.000 0.416 258 G N 0.174 108.779 108.800 -0.324 0.000 2.422 258 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.218 258 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.218 258 G C 1.359 176.134 174.900 -0.209 0.000 1.140 258 G CA 0.328 45.172 45.100 -0.426 0.000 0.775 258 G HN 0.454 nan 8.290 nan 0.000 0.545 259 E N 0.687 120.820 120.200 -0.112 0.000 2.331 259 E HA -0.084 4.265 4.350 -0.001 0.000 0.199 259 E C 0.794 177.340 176.600 -0.089 0.000 1.008 259 E CA 0.395 56.753 56.400 -0.070 0.000 0.843 259 E CB 0.022 29.698 29.700 -0.040 0.000 0.761 259 E HN 0.441 nan 8.360 nan 0.000 0.507 277 V N 1.492 121.385 119.914 -0.034 0.000 2.548 277 V HA -0.007 4.112 4.120 -0.001 0.000 0.249 277 V C 1.866 177.918 176.094 -0.070 0.000 1.055 277 V CA 2.103 64.396 62.300 -0.011 0.000 1.065 277 V CB -0.725 31.133 31.823 0.060 0.000 0.681 277 V HN 0.614 nan 8.190 nan 0.000 0.462 278 A N 0.871 123.592 122.820 -0.166 0.000 1.933 278 A HA -0.048 4.272 4.320 -0.001 0.000 0.218 278 A C 2.206 179.448 177.584 -0.570 0.000 1.175 278 A CA 2.214 54.049 52.037 -0.337 0.000 0.628 278 A CB -0.668 18.101 19.000 -0.384 0.000 0.814 278 A HN 0.606 nan 8.150 nan 0.000 0.444 279 I N -1.601 118.659 120.570 -0.515 0.000 2.286 279 I HA -0.178 3.991 4.170 -0.001 0.000 0.245 279 I C 2.656 178.730 176.117 -0.072 0.000 1.104 279 I CA 1.313 62.397 61.300 -0.359 0.000 1.397 279 I CB -0.247 37.630 38.000 -0.205 0.000 1.072 279 I HN 0.242 nan 8.210 nan 0.000 0.417 280 R N 1.339 121.806 120.500 -0.054 0.000 2.083 280 R HA -0.150 4.190 4.340 -0.001 0.000 0.237 280 R C 2.163 178.494 176.300 0.051 0.000 1.137 280 R CA 1.730 57.837 56.100 0.012 0.000 0.951 280 R CB -0.382 29.926 30.300 0.013 0.000 0.851 280 R HN 0.286 nan 8.270 nan 0.000 0.434 281 I N -0.695 119.907 120.570 0.053 0.000 2.252 281 I HA -0.240 3.929 4.170 -0.001 0.000 0.245 281 I C 1.878 178.070 176.117 0.124 0.000 1.102 281 I CA 0.985 62.344 61.300 0.099 0.000 1.385 281 I CB -0.254 37.814 38.000 0.113 0.000 1.064 281 I HN 0.157 nan 8.210 nan 0.000 0.414 282 F N 1.630 121.560 119.950 -0.033 0.000 2.102 282 F HA -0.237 4.289 4.527 -0.001 0.000 0.298 282 F C 2.671 178.506 175.800 0.059 0.000 1.105 282 F CA 1.599 59.616 58.000 0.029 0.000 1.239 282 F CB -0.190 38.821 39.000 0.018 0.000 0.991 282 F HN 0.048 nan 8.300 nan 0.000 0.474 283 Q N -0.090 119.814 119.800 0.174 0.000 2.224 283 Q HA -0.070 4.269 4.340 -0.001 0.000 0.203 283 Q C 2.508 178.559 176.000 0.085 0.000 0.970 283 Q CA 1.210 57.082 55.803 0.114 0.000 0.865 283 Q CB -1.097 27.717 28.738 0.127 0.000 0.922 283 Q HN 0.563 nan 8.270 nan 0.000 0.445 284 G N 0.494 109.345 108.800 0.086 0.000 2.402 284 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.216 284 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.216 284 G C 1.611 176.564 174.900 0.088 0.000 1.162 284 G CA 0.871 46.049 45.100 0.130 0.000 0.777 284 G HN 0.382 nan 8.290 nan 0.000 0.539 285 C N 0.165 119.451 119.300 -0.022 0.000 2.435 285 C HA -0.007 4.452 4.460 -0.001 0.000 0.279 285 C C 2.922 177.823 174.990 -0.149 0.000 1.321 285 C CA 0.786 59.742 59.018 -0.104 0.000 1.752 285 C CB -0.833 26.804 27.740 -0.170 0.000 1.959 285 C HN 0.513 nan 8.230 nan 0.000 0.500 286 Q N -0.288 119.416 119.800 -0.160 0.000 2.050 286 Q HA -0.204 4.135 4.340 -0.001 0.000 0.202 286 Q C 2.064 178.036 176.000 -0.047 0.000 0.980 286 Q CA 1.703 57.442 55.803 -0.107 0.000 0.840 286 Q CB -0.410 28.305 28.738 -0.040 0.000 0.898 286 Q HN 0.772 nan 8.270 nan 0.000 0.424 287 F N 1.614 121.505 119.950 -0.100 0.000 2.171 287 F HA -0.178 4.348 4.527 -0.001 0.000 0.300 287 F C 2.243 177.971 175.800 -0.120 0.000 1.090 287 F CA 1.464 59.405 58.000 -0.098 0.000 1.293 287 F CB -0.053 38.924 39.000 -0.038 0.000 1.013 287 F HN -0.136 nan 8.300 nan 0.000 0.486 288 R N 0.703 120.957 120.500 -0.410 0.000 2.115 288 R HA -0.046 4.293 4.340 -0.001 0.000 0.226 288 R C 2.050 178.134 176.300 -0.360 0.000 1.100 288 R CA 1.808 57.626 56.100 -0.471 0.000 0.980 288 R CB -0.862 29.287 30.300 -0.251 0.000 0.875 288 R HN 0.347 nan 8.270 nan 0.000 0.445 289 S N -0.558 114.972 115.700 -0.284 0.000 2.371 289 S HA -0.057 4.413 4.470 -0.001 0.000 0.224 289 S C 2.008 176.419 174.600 -0.314 0.000 1.029 289 S CA 1.048 59.078 58.200 -0.282 0.000 0.978 289 S CB -0.427 62.641 63.200 -0.220 0.000 0.833 289 S HN 0.101 nan 8.310 nan 0.000 0.466 290 V N 2.262 121.979 119.914 -0.328 0.000 2.332 290 V HA -0.235 3.884 4.120 -0.001 0.000 0.248 290 V C 2.635 178.540 176.094 -0.314 0.000 1.055 290 V CA 2.134 64.214 62.300 -0.367 0.000 1.038 290 V CB -0.686 30.805 31.823 -0.554 0.000 0.651 290 V HN 0.523 nan 8.190 nan 0.000 0.450 291 E N -0.191 119.783 120.200 -0.376 0.000 2.077 291 E HA -0.206 4.143 4.350 -0.001 0.000 0.193 291 E C 2.239 178.692 176.600 -0.245 0.000 0.989 291 E CA 1.276 57.473 56.400 -0.340 0.000 0.800 291 E CB -0.222 29.158 29.700 -0.533 0.000 0.746 291 E HN 0.593 nan 8.360 nan 0.000 0.452 292 A N 0.213 122.882 122.820 -0.252 0.000 1.898 292 A HA -0.105 4.214 4.320 -0.001 0.000 0.216 292 A C 2.373 179.860 177.584 -0.162 0.000 1.181 292 A CA 1.111 53.040 52.037 -0.180 0.000 0.620 292 A CB -0.555 18.312 19.000 -0.222 0.000 0.819 292 A HN 0.203 nan 8.150 nan 0.000 0.442 293 V N 1.579 121.356 119.914 -0.228 0.000 2.287 293 V HA -0.369 3.751 4.120 -0.001 0.000 0.248 293 V C 2.896 178.899 176.094 -0.151 0.000 1.053 293 V CA 2.380 64.551 62.300 -0.216 0.000 1.027 293 V CB -1.035 30.636 31.823 -0.254 0.000 0.646 293 V HN 0.889 nan 8.190 nan 0.000 0.447 294 Q N -0.023 119.689 119.800 -0.146 0.000 2.119 294 Q HA -0.258 4.081 4.340 -0.001 0.000 0.201 294 Q C 1.940 177.863 176.000 -0.128 0.000 0.972 294 Q CA 2.008 57.740 55.803 -0.119 0.000 0.847 294 Q CB -0.491 28.183 28.738 -0.105 0.000 0.903 294 Q HN 0.691 nan 8.270 nan 0.000 0.433 295 E N 1.100 121.218 120.200 -0.136 0.000 2.077 295 E HA -0.123 4.227 4.350 -0.001 0.000 0.193 295 E C 2.071 178.542 176.600 -0.214 0.000 0.989 295 E CA 1.276 57.551 56.400 -0.209 0.000 0.800 295 E CB -0.125 29.498 29.700 -0.129 0.000 0.746 295 E HN 0.386 nan 8.360 nan 0.000 0.452 296 I N 0.904 121.468 120.570 -0.009 0.000 2.226 296 I HA -0.260 3.909 4.170 -0.001 0.000 0.245 296 I C 2.392 178.491 176.117 -0.030 0.000 1.100 296 I CA 1.125 62.471 61.300 0.078 0.000 1.374 296 I CB -0.339 37.676 38.000 0.025 0.000 1.057 296 I HN 0.100 nan 8.210 nan 0.000 0.413 297 T N 0.259 114.760 114.554 -0.089 0.000 2.665 297 T HA -0.227 4.123 4.350 -0.001 0.000 0.268 297 T C 1.734 176.358 174.700 -0.127 0.000 1.035 297 T CA 1.613 63.649 62.100 -0.106 0.000 1.151 297 T CB -0.321 68.502 68.868 -0.076 0.000 0.862 297 T HN 0.437 nan 8.240 nan 0.000 0.438 298 E N -0.198 119.922 120.200 -0.134 0.000 2.085 298 E HA -0.166 4.184 4.350 -0.001 0.000 0.194 298 E C 1.944 178.450 176.600 -0.157 0.000 0.994 298 E CA 1.236 57.548 56.400 -0.145 0.000 0.801 298 E CB -0.302 29.292 29.700 -0.178 0.000 0.743 298 E HN 0.641 nan 8.360 nan 0.000 0.453 299 Y N 1.311 121.429 120.300 -0.305 0.000 2.128 299 Y HA -0.285 4.265 4.550 -0.001 0.000 0.284 299 Y C 2.378 178.153 175.900 -0.209 0.000 1.154 299 Y CA 1.530 59.476 58.100 -0.257 0.000 1.149 299 Y CB -0.228 38.109 38.460 -0.205 0.000 0.976 299 Y HN 0.019 nan 8.280 nan 0.000 0.505 300 A N 0.798 123.402 122.820 -0.360 0.000 1.892 300 A HA -0.289 4.030 4.320 -0.001 0.000 0.218 300 A C 2.165 179.337 177.584 -0.687 0.000 1.188 300 A CA 2.349 53.963 52.037 -0.705 0.000 0.631 300 A CB -0.693 17.734 19.000 -0.955 0.000 0.822 300 A HN 0.573 nan 8.150 nan 0.000 0.447 301 K N 0.223 120.400 120.400 -0.372 0.000 2.152 301 K HA -0.141 4.178 4.320 -0.001 0.000 0.206 301 K C 2.255 178.814 176.600 -0.067 0.000 1.048 301 K CA 1.562 57.802 56.287 -0.079 0.000 0.933 301 K CB -0.308 32.181 32.500 -0.018 0.000 0.721 301 K HN 0.685 nan 8.250 nan 0.000 0.447 302 S N 1.048 116.645 115.700 -0.172 0.000 2.500 302 S HA -0.070 4.399 4.470 -0.001 0.000 0.239 302 S C 0.934 175.524 174.600 -0.017 0.000 0.989 302 S CA 0.275 58.413 58.200 -0.104 0.000 0.951 302 S CB -0.538 62.522 63.200 -0.235 0.000 0.759 302 S HN 0.147 nan 8.310 nan 0.000 0.523 303 I N 3.318 123.800 120.570 -0.147 0.000 2.421 303 I HA 0.223 4.392 4.170 -0.001 0.000 0.291 303 I C -2.444 173.720 176.117 0.078 0.000 1.089 303 I CA -2.313 58.956 61.300 -0.052 0.000 1.354 303 I CB 0.415 38.335 38.000 -0.133 0.000 1.413 303 I HN 0.012 nan 8.210 nan 0.000 0.513 304 P HA 0.012 nan 4.420 nan 0.000 0.260 304 P C 0.889 178.225 177.300 0.059 0.000 1.185 304 P CA 0.767 63.886 63.100 0.032 0.000 0.763 304 P CB 0.587 32.266 31.700 -0.035 0.000 0.776 305 G N 2.988 111.824 108.800 0.059 0.000 2.279 305 G HA2 -0.368 3.591 3.960 -0.001 0.000 0.223 305 G HA3 -0.368 3.591 3.960 -0.001 0.000 0.223 305 G C 0.861 175.801 174.900 0.066 0.000 1.015 305 G CA 0.163 45.292 45.100 0.049 0.000 0.621 305 G HN 0.492 nan 8.290 nan 0.000 0.506 306 F N 2.428 122.367 119.950 -0.018 0.000 2.134 306 F HA -0.022 4.505 4.527 -0.001 0.000 0.299 306 F C 2.703 178.491 175.800 -0.019 0.000 1.097 306 F CA 3.211 61.199 58.000 -0.020 0.000 1.264 306 F CB -0.151 38.831 39.000 -0.031 0.000 1.001 306 F HN 0.494 nan 8.300 nan 0.000 0.479 307 V N -1.391 118.593 119.914 0.117 0.000 2.970 307 V HA -0.135 3.984 4.120 -0.001 0.000 0.260 307 V C 1.527 177.576 176.094 -0.075 0.000 1.100 307 V CA 1.848 64.156 62.300 0.014 0.000 1.122 307 V CB -1.036 30.846 31.823 0.098 0.000 0.721 307 V HN 0.395 nan 8.190 nan 0.000 0.483 308 N N 0.504 119.165 118.700 -0.065 0.000 2.467 308 N HA 0.131 4.871 4.740 -0.001 0.000 0.184 308 N C 0.392 175.841 175.510 -0.101 0.000 1.106 308 N CA 0.223 53.234 53.050 -0.064 0.000 0.892 308 N CB 0.074 38.540 38.487 -0.035 0.000 0.969 308 N HN 0.366 nan 8.380 nan 0.000 0.454 309 L N 1.530 122.647 121.223 -0.176 0.000 2.453 309 L HA 0.088 4.427 4.340 -0.001 0.000 0.261 309 L C 1.028 177.795 176.870 -0.173 0.000 1.179 309 L CA -0.280 54.446 54.840 -0.190 0.000 0.813 309 L CB 0.138 42.020 42.059 -0.296 0.000 1.110 309 L HN 0.052 nan 8.230 nan 0.000 0.466 310 D N 0.773 121.097 120.400 -0.126 0.000 2.571 310 D HA -0.142 4.497 4.640 -0.001 0.000 0.231 310 D C 1.082 177.309 176.300 -0.121 0.000 1.133 310 D CA 0.001 53.943 54.000 -0.098 0.000 0.862 310 D CB 0.866 41.624 40.800 -0.070 0.000 1.179 310 D HN 0.426 nan 8.370 nan 0.000 0.474 311 L N 5.587 126.756 121.223 -0.090 0.000 2.083 311 L HA -0.178 4.161 4.340 -0.001 0.000 0.209 311 L C 1.902 178.734 176.870 -0.063 0.000 1.083 311 L CA 1.508 56.299 54.840 -0.083 0.000 0.752 311 L CB -0.619 41.411 42.059 -0.048 0.000 0.899 311 L HN 0.461 nan 8.230 nan 0.000 0.433 312 N N -0.032 118.641 118.700 -0.044 0.000 2.104 312 N HA -0.187 4.553 4.740 -0.001 0.000 0.190 312 N C 1.356 176.854 175.510 -0.020 0.000 1.024 312 N CA 1.711 54.748 53.050 -0.021 0.000 0.853 312 N CB -0.314 38.166 38.487 -0.012 0.000 1.008 312 N HN 0.440 nan 8.380 nan 0.000 0.424 313 D N 1.191 121.561 120.400 -0.050 0.000 2.123 313 D HA -0.079 4.560 4.640 -0.001 0.000 0.200 313 D C 2.024 178.281 176.300 -0.072 0.000 0.976 313 D CA 0.645 54.614 54.000 -0.052 0.000 0.831 313 D CB -0.329 40.425 40.800 -0.077 0.000 0.974 313 D HN 0.331 nan 8.370 nan 0.000 0.469 314 Q N 0.312 120.001 119.800 -0.184 0.000 2.096 314 Q HA -0.156 4.184 4.340 -0.001 0.000 0.208 314 Q C 2.330 178.368 176.000 0.064 0.000 0.993 314 Q CA 1.290 56.944 55.803 -0.249 0.000 0.862 314 Q CB -0.154 28.378 28.738 -0.343 0.000 0.915 314 Q HN 0.177 nan 8.270 nan 0.000 0.416 315 V N 0.221 120.158 119.914 0.038 0.000 2.358 315 V HA -0.248 3.872 4.120 -0.001 0.000 0.246 315 V C 2.228 178.377 176.094 0.092 0.000 1.047 315 V CA 2.131 64.472 62.300 0.067 0.000 1.035 315 V CB -0.802 31.043 31.823 0.037 0.000 0.658 315 V HN 0.435 nan 8.190 nan 0.000 0.452 316 T N 0.440 115.055 114.554 0.102 0.000 2.708 316 T HA -0.134 4.215 4.350 -0.001 0.000 0.266 316 T C 1.892 176.733 174.700 0.236 0.000 1.037 316 T CA 1.544 63.752 62.100 0.181 0.000 1.146 316 T CB -0.303 68.646 68.868 0.135 0.000 0.865 316 T HN 0.286 nan 8.240 nan 0.000 0.435 317 L N 0.255 121.583 121.223 0.175 0.000 2.083 317 L HA -0.070 4.270 4.340 -0.001 0.000 0.209 317 L C 2.461 179.444 176.870 0.188 0.000 1.083 317 L CA 1.146 56.105 54.840 0.198 0.000 0.752 317 L CB -0.540 41.675 42.059 0.261 0.000 0.899 317 L HN 0.272 nan 8.230 nan 0.000 0.433 318 L N -0.477 120.853 121.223 0.178 0.000 2.072 318 L HA -0.199 4.140 4.340 -0.001 0.000 0.205 318 L C 2.740 179.614 176.870 0.007 0.000 1.079 318 L CA 1.091 55.979 54.840 0.080 0.000 0.752 318 L CB -0.439 41.669 42.059 0.082 0.000 0.906 318 L HN 0.214 nan 8.230 nan 0.000 0.436 319 K N -0.211 120.199 120.400 0.016 0.000 2.020 319 K HA -0.245 4.074 4.320 -0.001 0.000 0.212 319 K C 2.083 178.569 176.600 -0.190 0.000 1.050 319 K CA 2.093 58.310 56.287 -0.116 0.000 0.929 319 K CB -0.188 32.233 32.500 -0.130 0.000 0.714 319 K HN 0.237 nan 8.250 nan 0.000 0.443 320 Y N -1.078 119.217 120.300 -0.008 0.000 2.448 320 Y HA 0.091 4.640 4.550 -0.001 0.000 0.289 320 Y C 2.306 178.195 175.900 -0.018 0.000 1.114 320 Y CA 0.752 58.853 58.100 0.002 0.000 1.235 320 Y CB 0.030 38.499 38.460 0.016 0.000 1.045 320 Y HN 0.190 nan 8.280 nan 0.000 0.554 321 G N -0.926 107.936 108.800 0.103 0.000 2.494 321 G HA2 -0.122 3.837 3.960 -0.001 0.000 0.216 321 G HA3 -0.122 3.837 3.960 -0.001 0.000 0.216 321 G C 1.733 176.584 174.900 -0.081 0.000 1.140 321 G CA 0.676 45.784 45.100 0.014 0.000 0.801 321 G HN 0.218 nan 8.290 nan 0.000 0.536 322 V N 0.693 120.524 119.914 -0.139 0.000 2.255 322 V HA -0.235 3.885 4.120 -0.001 0.000 0.247 322 V C 2.515 178.357 176.094 -0.421 0.000 1.051 322 V CA 2.408 64.538 62.300 -0.283 0.000 1.018 322 V CB -0.593 31.014 31.823 -0.360 0.000 0.641 322 V HN 0.515 nan 8.190 nan 0.000 0.445 323 H N -0.346 118.528 119.070 -0.326 0.000 2.423 323 H HA -0.104 4.451 4.556 -0.001 0.000 0.297 323 H C 2.316 177.337 175.328 -0.512 0.000 1.075 323 H CA 1.601 57.341 56.048 -0.514 0.000 1.342 323 H CB 0.053 29.575 29.762 -0.400 0.000 1.395 323 H HN 0.534 nan 8.280 nan 0.000 0.530 324 E N 0.179 120.295 120.200 -0.140 0.000 2.153 324 E HA -0.135 4.214 4.350 -0.001 0.000 0.194 324 E C 1.728 178.225 176.600 -0.171 0.000 0.988 324 E CA 0.815 57.155 56.400 -0.101 0.000 0.811 324 E CB 0.138 29.804 29.700 -0.056 0.000 0.746 324 E HN 0.496 nan 8.360 nan 0.000 0.466 325 I N 0.749 121.190 120.570 -0.216 0.000 2.286 325 I HA -0.197 3.972 4.170 -0.001 0.000 0.245 325 I C 2.401 178.361 176.117 -0.260 0.000 1.104 325 I CA 1.025 62.199 61.300 -0.210 0.000 1.397 325 I CB -0.594 37.292 38.000 -0.189 0.000 1.072 325 I HN 0.138 nan 8.210 nan 0.000 0.417 326 I N 0.292 120.632 120.570 -0.384 0.000 2.179 326 I HA -0.343 3.827 4.170 -0.001 0.000 0.242 326 I C 2.589 178.515 176.117 -0.318 0.000 1.088 326 I CA 1.892 62.933 61.300 -0.432 0.000 1.357 326 I CB -0.434 37.190 38.000 -0.627 0.000 1.051 326 I HN 0.134 nan 8.210 nan 0.000 0.409 327 Y N -0.060 120.147 120.300 -0.155 0.000 2.314 327 Y HA -0.187 4.362 4.550 -0.001 0.000 0.293 327 Y C 2.800 178.652 175.900 -0.079 0.000 1.129 327 Y CA 0.836 58.844 58.100 -0.152 0.000 1.201 327 Y CB -0.622 37.685 38.460 -0.256 0.000 0.999 327 Y HN 0.095 nan 8.280 nan 0.000 0.541 328 T N 0.460 115.017 114.554 0.005 0.000 2.674 328 T HA -0.210 4.139 4.350 -0.001 0.000 0.265 328 T C 1.833 176.534 174.700 0.001 0.000 1.039 328 T CA 1.608 63.688 62.100 -0.034 0.000 1.150 328 T CB -0.302 68.563 68.868 -0.005 0.000 0.864 328 T HN 0.305 nan 8.240 nan 0.000 0.427 329 M N 0.274 119.843 119.600 -0.050 0.000 2.319 329 M HA 0.058 4.537 4.480 -0.001 0.000 0.265 329 M C 2.215 178.491 176.300 -0.040 0.000 1.068 329 M CA 0.795 56.050 55.300 -0.077 0.000 1.118 329 M CB -0.375 32.068 32.600 -0.261 0.000 1.395 329 M HN 0.159 nan 8.290 nan 0.000 0.435 330 L N 0.976 122.183 121.223 -0.027 0.000 2.131 330 L HA -0.055 4.285 4.340 -0.001 0.000 0.210 330 L C 2.540 179.432 176.870 0.037 0.000 1.092 330 L CA 1.810 56.648 54.840 -0.004 0.000 0.759 330 L CB -0.763 41.305 42.059 0.015 0.000 0.903 330 L HN 0.197 nan 8.230 nan 0.000 0.435 331 A N -1.166 121.709 122.820 0.091 0.000 1.917 331 A HA -0.261 4.059 4.320 -0.001 0.000 0.219 331 A C 2.381 180.039 177.584 0.123 0.000 1.182 331 A CA 2.157 54.266 52.037 0.120 0.000 0.633 331 A CB -1.081 18.017 19.000 0.164 0.000 0.819 331 A HN 0.549 nan 8.150 nan 0.000 0.448 332 S N -0.260 115.512 115.700 0.121 0.000 2.420 332 S HA -0.092 4.377 4.470 -0.001 0.000 0.237 332 S C 1.358 176.017 174.600 0.099 0.000 1.023 332 S CA 1.432 59.698 58.200 0.110 0.000 0.991 332 S CB -0.343 62.914 63.200 0.095 0.000 0.792 332 S HN 0.547 nan 8.310 nan 0.000 0.488 333 L N -0.149 121.127 121.223 0.088 0.000 2.628 333 L HA 0.350 4.690 4.340 -0.001 0.000 0.229 333 L C 0.173 177.138 176.870 0.158 0.000 1.137 333 L CA 0.114 55.019 54.840 0.108 0.000 0.909 333 L CB -0.340 41.760 42.059 0.068 0.000 1.137 333 L HN 0.255 nan 8.230 nan 0.000 0.470 334 M N 0.828 120.523 119.600 0.158 0.000 2.528 334 M HA 0.312 4.792 4.480 -0.001 0.000 0.321 334 M C -0.621 175.834 176.300 0.259 0.000 1.153 334 M CA -0.530 54.906 55.300 0.226 0.000 0.951 334 M CB 2.216 34.905 32.600 0.148 0.000 1.705 334 M HN 0.056 nan 8.290 nan 0.000 0.451 335 N N 1.104 120.009 118.700 0.342 0.000 2.890 335 N HA 0.373 5.113 4.740 -0.001 0.000 0.317 335 N C 0.012 175.686 175.510 0.273 0.000 1.355 335 N CA -1.010 52.196 53.050 0.259 0.000 0.803 335 N CB 0.383 38.994 38.487 0.206 0.000 1.465 335 N HN 0.603 nan 8.380 nan 0.000 0.591 336 K N -1.495 119.008 120.400 0.172 0.000 2.281 336 K HA -0.101 4.218 4.320 -0.001 0.000 0.203 336 K C -0.415 176.209 176.600 0.040 0.000 1.046 336 K CA 1.517 57.872 56.287 0.114 0.000 0.938 336 K CB -0.178 32.362 32.500 0.066 0.000 0.737 336 K HN 0.444 nan 8.250 nan 0.000 0.458 337 D N 0.348 120.815 120.400 0.112 0.000 2.407 337 D HA 0.175 4.815 4.640 -0.001 0.000 0.208 337 D C 0.708 177.071 176.300 0.106 0.000 1.083 337 D CA 0.691 54.742 54.000 0.085 0.000 0.844 337 D CB 1.298 42.190 40.800 0.154 0.000 0.967 337 D HN 0.455 nan 8.370 nan 0.000 0.506 338 G N -0.328 108.595 108.800 0.204 0.000 2.325 338 G HA2 0.346 4.305 3.960 -0.001 0.000 0.295 338 G HA3 0.346 4.305 3.960 -0.001 0.000 0.295 338 G C -2.087 172.840 174.900 0.046 0.000 1.274 338 G CA -0.344 44.683 45.100 -0.122 0.000 0.857 338 G HN 0.022 nan 8.290 nan 0.000 0.499 339 V N 0.398 120.063 119.914 -0.415 0.000 2.686 339 V HA 0.651 4.771 4.120 -0.001 0.000 0.306 339 V C -0.280 175.756 176.094 -0.096 0.000 1.065 339 V CA -0.826 61.434 62.300 -0.068 0.000 0.894 339 V CB 1.450 33.277 31.823 0.008 0.000 1.004 339 V HN 0.805 nan 8.190 nan 0.000 0.424 340 L N 7.059 128.388 121.223 0.176 0.000 2.490 340 L HA 0.396 4.736 4.340 -0.001 0.000 0.274 340 L C 0.151 177.089 176.870 0.113 0.000 1.201 340 L CA 0.416 55.389 54.840 0.222 0.000 0.869 340 L CB 0.626 42.814 42.059 0.214 0.000 1.123 340 L HN 0.688 nan 8.230 nan 0.000 0.484 341 I N -0.717 119.929 120.570 0.126 0.000 3.002 341 I HA 0.510 4.679 4.170 -0.001 0.000 0.310 341 I C 0.419 176.595 176.117 0.098 0.000 1.087 341 I CA -0.902 60.454 61.300 0.093 0.000 1.017 341 I CB 1.976 40.034 38.000 0.097 0.000 1.226 341 I HN 0.578 nan 8.210 nan 0.000 0.443 342 S N 2.280 118.028 115.700 0.081 0.000 3.711 342 S HA -0.199 4.271 4.470 -0.001 0.000 0.374 342 S C 0.398 175.041 174.600 0.072 0.000 0.969 342 S CA 1.408 59.659 58.200 0.086 0.000 1.198 342 S CB -1.638 61.620 63.200 0.097 0.000 0.903 342 S HN 1.101 nan 8.310 nan 0.000 0.493 343 E N -1.730 118.501 120.200 0.052 0.000 2.637 343 E HA -0.213 4.136 4.350 -0.001 0.000 0.265 343 E C 0.994 177.631 176.600 0.062 0.000 1.073 343 E CA 1.045 57.471 56.400 0.044 0.000 0.778 343 E CB -2.036 27.687 29.700 0.039 0.000 1.362 343 E HN 1.909 nan 8.360 nan 0.000 0.413 344 G N -0.428 108.422 108.800 0.083 0.000 2.179 344 G HA2 -0.431 3.529 3.960 -0.001 0.000 0.260 344 G HA3 -0.431 3.529 3.960 -0.001 0.000 0.260 344 G C 0.725 175.695 174.900 0.116 0.000 0.977 344 G CA 0.628 45.791 45.100 0.105 0.000 0.641 344 G HN 0.410 nan 8.290 nan 0.000 0.533 345 Q N -0.180 119.686 119.800 0.111 0.000 2.172 345 Q HA 0.251 4.591 4.340 -0.001 0.000 0.200 345 Q C 1.694 177.799 176.000 0.175 0.000 0.964 345 Q CA 1.030 56.906 55.803 0.120 0.000 0.855 345 Q CB 0.129 28.924 28.738 0.095 0.000 0.918 345 Q HN 0.660 nan 8.270 nan 0.000 0.444 346 G N -0.448 108.468 108.800 0.193 0.000 2.568 346 G HA2 0.540 4.500 3.960 -0.001 0.000 0.313 346 G HA3 0.540 4.500 3.960 -0.001 0.000 0.313 346 G C -1.811 173.275 174.900 0.309 0.000 1.227 346 G CA -0.542 44.711 45.100 0.255 0.000 0.979 346 G HN 0.128 nan 8.290 nan 0.000 0.486 347 F N 0.750 120.777 119.950 0.129 0.000 2.617 347 F HA 0.612 5.138 4.527 -0.001 0.000 0.325 347 F C -0.476 175.397 175.800 0.122 0.000 1.179 347 F CA -0.980 57.088 58.000 0.113 0.000 0.965 347 F CB 2.062 41.109 39.000 0.079 0.000 1.232 347 F HN 0.418 nan 8.300 nan 0.000 0.461 348 M N 6.528 125.957 119.600 -0.286 0.000 2.129 348 M HA 0.337 4.816 4.480 -0.001 0.000 0.348 348 M C -0.208 175.920 176.300 -0.287 0.000 1.116 348 M CA -0.499 54.725 55.300 -0.126 0.000 1.022 348 M CB 1.336 33.977 32.600 0.068 0.000 1.599 348 M HN 0.763 nan 8.290 nan 0.000 0.449 349 T N 1.185 115.697 114.554 -0.070 0.000 2.918 349 T HA 0.206 4.556 4.350 -0.001 0.000 0.302 349 T C 0.980 175.679 174.700 -0.001 0.000 1.045 349 T CA -0.453 61.629 62.100 -0.030 0.000 1.114 349 T CB 1.151 70.103 68.868 0.140 0.000 0.965 349 T HN 0.925 nan 8.240 nan 0.000 0.540 350 R N 0.930 121.305 120.500 -0.209 0.000 2.083 350 R HA -0.131 4.209 4.340 -0.001 0.000 0.237 350 R C 2.216 178.426 176.300 -0.149 0.000 1.137 350 R CA 1.642 57.464 56.100 -0.464 0.000 0.951 350 R CB -0.202 29.573 30.300 -0.875 0.000 0.851 350 R HN 0.781 nan 8.270 nan 0.000 0.434 351 E N -0.111 120.059 120.200 -0.051 0.000 2.110 351 E HA -0.219 4.131 4.350 -0.001 0.000 0.193 351 E C 1.727 178.391 176.600 0.106 0.000 0.988 351 E CA 1.059 57.475 56.400 0.027 0.000 0.804 351 E CB -0.313 29.420 29.700 0.054 0.000 0.745 351 E HN 0.339 nan 8.360 nan 0.000 0.458 352 F N 1.567 121.533 119.950 0.025 0.000 2.134 352 F HA -0.142 4.384 4.527 -0.001 0.000 0.299 352 F C 2.118 177.953 175.800 0.058 0.000 1.097 352 F CA 1.086 59.115 58.000 0.048 0.000 1.264 352 F CB -0.322 38.712 39.000 0.057 0.000 1.001 352 F HN -0.097 nan 8.300 nan 0.000 0.479 353 L N 0.086 121.306 121.223 -0.006 0.000 2.191 353 L HA -0.209 4.130 4.340 -0.001 0.000 0.212 353 L C 2.294 179.143 176.870 -0.035 0.000 1.103 353 L CA 1.351 56.167 54.840 -0.041 0.000 0.769 353 L CB -0.650 41.517 42.059 0.179 0.000 0.908 353 L HN 0.108 nan 8.230 nan 0.000 0.438 354 K N -0.153 120.235 120.400 -0.019 0.000 2.155 354 K HA -0.072 4.248 4.320 -0.001 0.000 0.203 354 K C 2.110 178.686 176.600 -0.040 0.000 1.052 354 K CA 1.428 57.710 56.287 -0.009 0.000 0.948 354 K CB -0.097 32.401 32.500 -0.003 0.000 0.728 354 K HN 0.315 nan 8.250 nan 0.000 0.448 355 S N 0.784 116.432 115.700 -0.087 0.000 2.607 355 S HA 0.077 4.547 4.470 -0.001 0.000 0.224 355 S C 0.770 175.301 174.600 -0.115 0.000 0.969 355 S CA -0.218 57.934 58.200 -0.079 0.000 0.927 355 S CB -0.466 62.707 63.200 -0.045 0.000 0.772 355 S HN 0.062 nan 8.310 nan 0.000 0.533 356 L N 1.412 122.548 121.223 -0.144 0.000 2.466 356 L HA 0.349 4.688 4.340 -0.001 0.000 0.257 356 L C 1.376 178.251 176.870 0.009 0.000 1.189 356 L CA -1.016 53.766 54.840 -0.097 0.000 0.813 356 L CB 0.171 42.183 42.059 -0.079 0.000 1.118 356 L HN 0.159 nan 8.230 nan 0.000 0.471 357 R N 0.752 121.288 120.500 0.059 0.000 2.577 357 R HA -0.179 4.160 4.340 -0.001 0.000 0.274 357 R C 1.350 177.691 176.300 0.069 0.000 0.977 357 R CA 0.579 56.741 56.100 0.104 0.000 1.087 357 R CB 0.218 30.665 30.300 0.246 0.000 0.898 357 R HN 0.592 nan 8.270 nan 0.000 0.429 358 K N 1.929 122.334 120.400 0.007 0.000 2.020 358 K HA -0.159 4.161 4.320 -0.001 0.000 0.212 358 K C -0.723 175.795 176.600 -0.136 0.000 1.050 358 K CA 1.866 58.118 56.287 -0.058 0.000 0.929 358 K CB -0.716 31.743 32.500 -0.069 0.000 0.714 358 K HN 0.495 nan 8.250 nan 0.000 0.443 359 P HA -0.053 nan 4.420 nan 0.000 0.236 359 P C 0.560 177.527 177.300 -0.556 0.000 1.177 359 P CA 0.989 63.805 63.100 -0.473 0.000 0.773 359 P CB 0.085 31.389 31.700 -0.660 0.000 0.878 360 F N -0.633 119.261 119.950 -0.092 0.000 2.678 360 F HA 0.380 4.907 4.527 -0.001 0.000 0.305 360 F C 2.276 178.097 175.800 0.034 0.000 1.090 360 F CA 0.155 58.160 58.000 0.010 0.000 1.272 360 F CB -0.565 38.439 39.000 0.007 0.000 1.060 360 F HN -0.090 nan 8.300 nan 0.000 0.576 361 G N -0.778 108.084 108.800 0.104 0.000 2.813 361 G HA2 -0.077 3.882 3.960 -0.001 0.000 0.209 361 G HA3 -0.077 3.882 3.960 -0.001 0.000 0.209 361 G C 1.161 176.090 174.900 0.049 0.000 1.150 361 G CA 0.418 45.554 45.100 0.060 0.000 0.785 361 G HN 0.192 nan 8.290 nan 0.000 0.535 362 D N -0.359 120.045 120.400 0.006 0.000 2.422 362 D HA 0.063 4.703 4.640 -0.001 0.000 0.218 362 D C 1.581 177.910 176.300 0.048 0.000 1.047 362 D CA -0.276 53.702 54.000 -0.037 0.000 0.885 362 D CB 0.113 40.802 40.800 -0.185 0.000 1.035 362 D HN 0.167 nan 8.370 nan 0.000 0.502 363 F N 1.178 121.187 119.950 0.099 0.000 2.161 363 F HA -0.097 4.429 4.527 -0.001 0.000 0.300 363 F C 2.265 178.151 175.800 0.143 0.000 1.089 363 F CA 1.033 59.115 58.000 0.138 0.000 1.282 363 F CB -0.048 39.102 39.000 0.250 0.000 1.010 363 F HN -0.086 nan 8.300 nan 0.000 0.485 364 M N -1.239 118.572 119.600 0.352 0.000 2.510 364 M HA -0.006 4.474 4.480 -0.001 0.000 0.256 364 M C 1.943 178.424 176.300 0.301 0.000 1.132 364 M CA 0.600 56.054 55.300 0.257 0.000 1.105 364 M CB -0.716 32.065 32.600 0.301 0.000 1.375 364 M HN -0.005 nan 8.290 nan 0.000 0.477 365 E N 0.962 121.348 120.200 0.310 0.000 2.049 365 E HA -0.153 4.197 4.350 -0.001 0.000 0.198 365 E C -0.675 176.063 176.600 0.231 0.000 1.007 365 E CA 1.644 58.226 56.400 0.303 0.000 0.809 365 E CB -1.477 28.321 29.700 0.164 0.000 0.749 365 E HN 0.320 nan 8.360 nan 0.000 0.450 366 P HA -0.119 nan 4.420 nan 0.000 0.220 366 P C 0.998 178.340 177.300 0.069 0.000 1.148 366 P CA 1.333 64.483 63.100 0.083 0.000 0.803 366 P CB 0.047 31.761 31.700 0.023 0.000 0.782 367 K N -0.837 119.563 120.400 0.001 0.000 2.057 367 K HA -0.051 4.268 4.320 -0.001 0.000 0.206 367 K C 1.931 178.542 176.600 0.019 0.000 1.050 367 K CA 1.219 57.466 56.287 -0.066 0.000 0.935 367 K CB -0.918 31.459 32.500 -0.206 0.000 0.715 367 K HN 0.054 nan 8.250 nan 0.000 0.439 368 F N 1.640 121.654 119.950 0.108 0.000 2.134 368 F HA -0.129 4.398 4.527 -0.001 0.000 0.299 368 F C 1.995 177.856 175.800 0.101 0.000 1.097 368 F CA 1.363 59.423 58.000 0.101 0.000 1.264 368 F CB -0.294 38.752 39.000 0.078 0.000 1.001 368 F HN 0.093 nan 8.300 nan 0.000 0.479 369 E N -0.832 119.540 120.200 0.287 0.000 2.153 369 E HA -0.228 4.122 4.350 -0.001 0.000 0.194 369 E C 2.008 178.725 176.600 0.195 0.000 0.988 369 E CA 1.133 57.653 56.400 0.198 0.000 0.811 369 E CB -0.387 29.407 29.700 0.156 0.000 0.746 369 E HN 0.421 nan 8.360 nan 0.000 0.466 370 F N 1.582 121.574 119.950 0.071 0.000 2.128 370 F HA -0.062 4.464 4.527 -0.001 0.000 0.295 370 F C 2.245 178.113 175.800 0.113 0.000 1.100 370 F CA 1.309 59.347 58.000 0.063 0.000 1.260 370 F CB -0.452 38.547 39.000 -0.003 0.000 1.009 370 F HN -0.076 nan 8.300 nan 0.000 0.476 371 A N 0.187 123.017 122.820 0.016 0.000 1.883 371 A HA -0.168 4.152 4.320 -0.001 0.000 0.217 371 A C 2.353 179.923 177.584 -0.023 0.000 1.186 371 A CA 2.147 54.160 52.037 -0.039 0.000 0.624 371 A CB -1.505 17.550 19.000 0.092 0.000 0.822 371 A HN 0.308 nan 8.150 nan 0.000 0.444 372 V N 0.261 120.203 119.914 0.047 0.000 2.332 372 V HA -0.308 3.812 4.120 -0.001 0.000 0.248 372 V C 2.538 178.617 176.094 -0.025 0.000 1.055 372 V CA 2.473 64.796 62.300 0.039 0.000 1.038 372 V CB -0.597 31.270 31.823 0.074 0.000 0.651 372 V HN 0.565 nan 8.190 nan 0.000 0.450 373 K N -1.216 119.150 120.400 -0.057 0.000 2.057 373 K HA -0.146 4.174 4.320 -0.001 0.000 0.206 373 K C 2.129 178.637 176.600 -0.153 0.000 1.050 373 K CA 1.622 57.859 56.287 -0.084 0.000 0.935 373 K CB -0.326 32.148 32.500 -0.043 0.000 0.715 373 K HN 0.436 nan 8.250 nan 0.000 0.439 374 F N 2.676 122.342 119.950 -0.472 0.000 2.163 374 F HA -0.088 4.439 4.527 -0.000 0.000 0.297 374 F C 1.590 177.219 175.800 -0.285 0.000 1.094 374 F CA 1.367 59.066 58.000 -0.500 0.000 1.290 374 F CB -0.256 38.197 39.000 -0.913 0.000 1.017 374 F HN 0.054 nan 8.300 nan 0.000 0.483 375 N N -0.069 118.556 118.700 -0.125 0.000 2.364 375 N HA -0.132 4.607 4.740 -0.001 0.000 0.183 375 N C 1.822 177.231 175.510 -0.169 0.000 1.022 375 N CA 0.584 53.563 53.050 -0.118 0.000 0.883 375 N CB -0.229 38.254 38.487 -0.007 0.000 0.965 375 N HN 0.334 nan 8.380 nan 0.000 0.438 376 A N 0.910 123.628 122.820 -0.171 0.000 2.121 376 A HA -0.028 4.291 4.320 -0.001 0.000 0.218 376 A C 1.991 179.451 177.584 -0.206 0.000 1.154 376 A CA 0.688 52.636 52.037 -0.149 0.000 0.679 376 A CB -0.369 18.565 19.000 -0.111 0.000 0.795 376 A HN 0.208 nan 8.150 nan 0.000 0.458 377 L N -1.069 119.956 121.223 -0.329 0.000 2.291 377 L HA -0.061 4.279 4.340 -0.001 0.000 0.214 377 L C 0.293 176.945 176.870 -0.363 0.000 1.120 377 L CA 0.732 55.340 54.840 -0.388 0.000 0.799 377 L CB -0.638 41.074 42.059 -0.579 0.000 0.925 377 L HN 0.476 nan 8.230 nan 0.000 0.446 378 E N 0.621 120.644 120.200 -0.296 0.000 2.340 378 E HA -0.197 4.152 4.350 -0.001 0.000 0.240 378 E C -0.301 176.201 176.600 -0.164 0.000 1.154 378 E CA 0.016 56.310 56.400 -0.176 0.000 0.717 378 E CB -1.935 27.708 29.700 -0.094 0.000 1.250 378 E HN 0.447 nan 8.360 nan 0.000 0.386 379 L N 1.235 122.306 121.223 -0.253 0.000 2.452 379 L HA 0.207 4.547 4.340 -0.001 0.000 0.267 379 L C 0.972 177.826 176.870 -0.027 0.000 1.188 379 L CA -0.051 54.696 54.840 -0.156 0.000 0.821 379 L CB 0.217 42.130 42.059 -0.243 0.000 1.102 379 L HN 0.146 nan 8.230 nan 0.000 0.470 380 D N -1.107 119.303 120.400 0.017 0.000 2.392 380 D HA 0.139 4.779 4.640 -0.001 0.000 0.246 380 D C 0.290 176.538 176.300 -0.086 0.000 1.013 380 D CA -0.707 53.280 54.000 -0.021 0.000 0.993 380 D CB 0.778 41.554 40.800 -0.040 0.000 1.219 380 D HN 0.348 nan 8.370 nan 0.000 0.538 381 D N -0.317 120.033 120.400 -0.082 0.000 2.172 381 D HA -0.215 4.425 4.640 -0.001 0.000 0.196 381 D C 1.895 177.901 176.300 -0.490 0.000 0.999 381 D CA 2.163 56.028 54.000 -0.224 0.000 0.856 381 D CB -0.182 40.677 40.800 0.099 0.000 0.934 381 D HN 0.527 nan 8.370 nan 0.000 0.453 382 S N 0.730 116.083 115.700 -0.579 0.000 2.383 382 S HA -0.150 4.320 4.470 -0.001 0.000 0.227 382 S C 1.530 175.943 174.600 -0.311 0.000 1.026 382 S CA 0.964 58.707 58.200 -0.761 0.000 0.981 382 S CB -0.042 62.552 63.200 -1.009 0.000 0.818 382 S HN 0.066 nan 8.310 nan 0.000 0.472 383 D N 2.082 122.369 120.400 -0.188 0.000 2.084 383 D HA 0.024 4.664 4.640 -0.001 0.000 0.196 383 D C 2.075 178.390 176.300 0.025 0.000 0.985 383 D CA 1.066 55.044 54.000 -0.036 0.000 0.826 383 D CB -0.535 40.272 40.800 0.012 0.000 0.978 383 D HN 0.365 nan 8.370 nan 0.000 0.456 384 L N 1.051 122.260 121.223 -0.022 0.000 2.079 384 L HA -0.192 4.148 4.340 -0.001 0.000 0.210 384 L C 2.595 179.507 176.870 0.070 0.000 1.081 384 L CA 1.147 56.044 54.840 0.095 0.000 0.752 384 L CB -0.454 41.642 42.059 0.063 0.000 0.896 384 L HN -0.026 nan 8.230 nan 0.000 0.433 385 A N 0.334 123.049 122.820 -0.174 0.000 1.908 385 A HA -0.212 4.107 4.320 -0.001 0.000 0.218 385 A C 2.194 179.937 177.584 0.264 0.000 1.181 385 A CA 1.897 53.949 52.037 0.024 0.000 0.627 385 A CB -0.674 18.331 19.000 0.008 0.000 0.818 385 A HN 0.422 nan 8.150 nan 0.000 0.445 386 I N -2.388 118.306 120.570 0.207 0.000 2.333 386 I HA -0.116 4.054 4.170 -0.001 0.000 0.246 386 I C 2.318 178.605 176.117 0.283 0.000 1.106 386 I CA 1.073 62.518 61.300 0.242 0.000 1.411 386 I CB -0.377 37.739 38.000 0.195 0.000 1.082 386 I HN 0.384 nan 8.210 nan 0.000 0.420 387 F N 2.829 122.867 119.950 0.148 0.000 2.095 387 F HA -0.218 4.309 4.527 -0.001 0.000 0.298 387 F C 2.328 178.220 175.800 0.153 0.000 1.104 387 F CA 1.779 59.872 58.000 0.155 0.000 1.232 387 F CB -0.400 38.699 39.000 0.165 0.000 0.987 387 F HN 0.053 nan 8.300 nan 0.000 0.475 388 I N -1.122 119.474 120.570 0.044 0.000 2.493 388 I HA -0.042 4.128 4.170 -0.001 0.000 0.254 388 I C 2.248 178.403 176.117 0.064 0.000 1.160 388 I CA 1.328 62.590 61.300 -0.062 0.000 1.445 388 I CB -1.274 36.738 38.000 0.020 0.000 1.086 388 I HN 0.110 nan 8.210 nan 0.000 0.433 389 A N 1.735 124.679 122.820 0.208 0.000 1.877 389 A HA -0.077 4.243 4.320 -0.001 0.000 0.216 389 A C 2.422 180.048 177.584 0.070 0.000 1.186 389 A CA 2.047 54.190 52.037 0.177 0.000 0.620 389 A CB -1.091 18.031 19.000 0.203 0.000 0.822 389 A HN 0.331 nan 8.150 nan 0.000 0.443 390 V N 0.411 120.354 119.914 0.048 0.000 2.287 390 V HA -0.300 3.820 4.120 -0.001 0.000 0.248 390 V C 2.436 178.494 176.094 -0.060 0.000 1.053 390 V CA 2.103 64.418 62.300 0.024 0.000 1.027 390 V CB -0.744 31.129 31.823 0.083 0.000 0.646 390 V HN 0.577 nan 8.190 nan 0.000 0.447 391 I N -0.342 120.102 120.570 -0.209 0.000 2.194 391 I HA -0.306 3.864 4.170 -0.001 0.000 0.246 391 I C 2.269 178.345 176.117 -0.067 0.000 1.093 391 I CA 1.965 63.145 61.300 -0.199 0.000 1.355 391 I CB -0.352 37.452 38.000 -0.327 0.000 1.046 391 I HN 0.262 nan 8.210 nan 0.000 0.413 392 I N -0.087 120.464 120.570 -0.031 0.000 2.315 392 I HA -0.214 3.955 4.170 -0.001 0.000 0.248 392 I C 0.965 177.130 176.117 0.081 0.000 1.117 392 I CA 1.050 62.363 61.300 0.022 0.000 1.404 392 I CB -0.044 37.951 38.000 -0.008 0.000 1.071 392 I HN 0.125 nan 8.210 nan 0.000 0.419 393 L N 1.237 122.506 121.223 0.076 0.000 2.865 393 L HA 0.169 4.509 4.340 -0.001 0.000 0.233 393 L C 0.114 177.020 176.870 0.060 0.000 1.320 393 L CA 0.368 55.267 54.840 0.100 0.000 1.225 393 L CB -0.350 41.776 42.059 0.112 0.000 1.542 393 L HN -0.047 nan 8.230 nan 0.000 0.432 394 S N -0.171 115.554 115.700 0.042 0.000 2.430 394 S HA 0.351 4.820 4.470 -0.001 0.000 0.289 394 S C 1.299 175.903 174.600 0.007 0.000 1.143 394 S CA -0.425 57.787 58.200 0.019 0.000 1.067 394 S CB 1.404 64.606 63.200 0.004 0.000 0.964 394 S HN 0.525 nan 8.310 nan 0.000 0.485 395 G N 1.588 110.391 108.800 0.005 0.000 3.124 395 G HA2 -0.009 3.950 3.960 -0.001 0.000 0.212 395 G HA3 -0.009 3.950 3.960 -0.001 0.000 0.212 395 G C 0.531 175.413 174.900 -0.029 0.000 1.181 395 G CA -0.203 44.892 45.100 -0.008 0.000 0.803 395 G HN 0.771 nan 8.290 nan 0.000 0.529 396 D N -0.437 119.937 120.400 -0.042 0.000 2.402 396 D HA 0.058 4.698 4.640 -0.001 0.000 0.216 396 D C 0.537 176.759 176.300 -0.129 0.000 1.128 396 D CA -0.528 53.433 54.000 -0.064 0.000 0.833 396 D CB 0.211 40.985 40.800 -0.044 0.000 0.971 396 D HN -0.103 nan 8.370 nan 0.000 0.503 397 R N 1.711 122.111 120.500 -0.167 0.000 2.491 397 R HA 0.292 4.632 4.340 -0.001 0.000 0.283 397 R C -2.329 173.754 176.300 -0.361 0.000 1.072 397 R CA -1.995 53.890 56.100 -0.359 0.000 1.048 397 R CB -0.637 29.488 30.300 -0.291 0.000 0.983 397 R HN 0.089 nan 8.270 nan 0.000 0.450 398 P HA 0.013 nan 4.420 nan 0.000 0.261 398 P C 0.594 177.815 177.300 -0.132 0.000 1.183 398 P CA 0.816 63.755 63.100 -0.268 0.000 0.761 398 P CB 0.419 31.985 31.700 -0.224 0.000 0.785 399 G N 2.082 110.848 108.800 -0.057 0.000 2.132 399 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.234 399 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.234 399 G C -0.018 174.877 174.900 -0.009 0.000 0.989 399 G CA -0.514 44.581 45.100 -0.008 0.000 0.676 399 G HN 0.451 nan 8.290 nan 0.000 0.522 400 L N -0.055 121.149 121.223 -0.031 0.000 2.439 400 L HA 0.352 4.691 4.340 -0.001 0.000 0.269 400 L C 2.038 178.896 176.870 -0.019 0.000 1.179 400 L CA -0.468 54.357 54.840 -0.024 0.000 0.828 400 L CB 0.708 42.746 42.059 -0.034 0.000 1.106 400 L HN 0.106 nan 8.230 nan 0.000 0.467 401 L N 1.648 122.860 121.223 -0.019 0.000 2.221 401 L HA 0.087 4.426 4.340 -0.001 0.000 0.202 401 L C 0.254 177.112 176.870 -0.019 0.000 1.074 401 L CA 0.741 55.570 54.840 -0.018 0.000 0.795 401 L CB -0.028 42.020 42.059 -0.018 0.000 0.960 401 L HN 0.649 nan 8.230 nan 0.000 0.458 402 N N -0.817 117.868 118.700 -0.024 0.000 2.804 402 N HA 0.184 4.924 4.740 -0.001 0.000 0.251 402 N C 0.693 176.191 175.510 -0.020 0.000 1.250 402 N CA -0.209 52.827 53.050 -0.022 0.000 0.820 402 N CB 1.810 40.280 38.487 -0.028 0.000 1.156 402 N HN -0.183 nan 8.380 nan 0.000 0.512 403 V N 0.900 120.804 119.914 -0.016 0.000 2.332 403 V HA -0.285 3.834 4.120 -0.001 0.000 0.248 403 V C 2.446 178.536 176.094 -0.006 0.000 1.055 403 V CA 1.716 64.008 62.300 -0.012 0.000 1.038 403 V CB -0.256 31.559 31.823 -0.012 0.000 0.651 403 V HN 0.512 nan 8.190 nan 0.000 0.450 404 K N 0.987 121.384 120.400 -0.005 0.000 2.009 404 K HA -0.128 4.191 4.320 -0.001 0.000 0.210 404 K C -0.085 176.515 176.600 0.001 0.000 1.049 404 K CA 2.022 58.308 56.287 -0.001 0.000 0.929 404 K CB -1.605 30.894 32.500 -0.002 0.000 0.714 404 K HN 0.418 nan 8.250 nan 0.000 0.440 405 P HA -0.141 nan 4.420 nan 0.000 0.218 405 P C 1.319 178.620 177.300 0.001 0.000 1.148 405 P CA 1.400 64.497 63.100 -0.006 0.000 0.822 405 P CB -0.015 31.674 31.700 -0.020 0.000 0.784 406 I N 0.125 120.696 120.570 0.001 0.000 2.286 406 I HA -0.163 4.006 4.170 -0.001 0.000 0.245 406 I C 2.506 178.641 176.117 0.030 0.000 1.104 406 I CA 1.318 62.628 61.300 0.017 0.000 1.397 406 I CB -0.594 37.413 38.000 0.011 0.000 1.072 406 I HN -0.065 nan 8.210 nan 0.000 0.417 407 E N 0.665 120.879 120.200 0.022 0.000 2.150 407 E HA -0.215 4.134 4.350 -0.001 0.000 0.193 407 E C 1.559 178.179 176.600 0.034 0.000 0.985 407 E CA 1.085 57.503 56.400 0.029 0.000 0.814 407 E CB -0.107 29.606 29.700 0.022 0.000 0.752 407 E HN 0.449 nan 8.360 nan 0.000 0.466 408 D N 0.877 121.293 120.400 0.027 0.000 2.117 408 D HA -0.129 4.510 4.640 -0.001 0.000 0.197 408 D C 1.956 178.278 176.300 0.036 0.000 0.987 408 D CA 0.878 54.895 54.000 0.028 0.000 0.829 408 D CB -0.148 40.663 40.800 0.018 0.000 0.961 408 D HN 0.194 nan 8.370 nan 0.000 0.460 409 I N 0.384 120.978 120.570 0.040 0.000 2.252 409 I HA -0.219 3.950 4.170 -0.001 0.000 0.245 409 I C 2.521 178.678 176.117 0.066 0.000 1.102 409 I CA 0.854 62.185 61.300 0.052 0.000 1.385 409 I CB -0.209 37.828 38.000 0.062 0.000 1.064 409 I HN -0.017 nan 8.210 nan 0.000 0.414 410 Q N 0.653 120.493 119.800 0.067 0.000 2.167 410 Q HA -0.253 4.087 4.340 -0.001 0.000 0.202 410 Q C 1.676 177.730 176.000 0.090 0.000 0.970 410 Q CA 1.759 57.610 55.803 0.080 0.000 0.855 410 Q CB 0.047 28.828 28.738 0.071 0.000 0.911 410 Q HN 0.417 nan 8.270 nan 0.000 0.438 411 D N 0.123 120.568 120.400 0.075 0.000 2.104 411 D HA -0.181 4.459 4.640 -0.001 0.000 0.194 411 D C 1.662 178.007 176.300 0.076 0.000 0.994 411 D CA 1.217 55.264 54.000 0.078 0.000 0.830 411 D CB -0.177 40.657 40.800 0.057 0.000 0.959 411 D HN 0.158 nan 8.370 nan 0.000 0.452 412 N N -0.303 118.434 118.700 0.062 0.000 2.104 412 N HA -0.111 4.629 4.740 -0.001 0.000 0.190 412 N C 1.838 177.391 175.510 0.072 0.000 1.024 412 N CA 0.870 53.953 53.050 0.056 0.000 0.853 412 N CB -0.291 38.224 38.487 0.047 0.000 1.008 412 N HN 0.232 nan 8.380 nan 0.000 0.424 413 L N -0.003 121.276 121.223 0.092 0.000 2.017 413 L HA -0.122 4.217 4.340 -0.001 0.000 0.208 413 L C 2.322 179.281 176.870 0.149 0.000 1.073 413 L CA 0.758 55.669 54.840 0.118 0.000 0.745 413 L CB -0.457 41.677 42.059 0.125 0.000 0.894 413 L HN 0.174 nan 8.230 nan 0.000 0.432 414 L N -0.786 120.541 121.223 0.174 0.000 2.042 414 L HA -0.259 4.081 4.340 -0.001 0.000 0.210 414 L C 2.751 179.697 176.870 0.128 0.000 1.076 414 L CA 1.346 56.347 54.840 0.269 0.000 0.749 414 L CB -0.526 41.719 42.059 0.311 0.000 0.893 414 L HN 0.333 nan 8.230 nan 0.000 0.432 415 Q N -0.463 119.370 119.800 0.055 0.000 2.096 415 Q HA -0.233 4.107 4.340 -0.001 0.000 0.204 415 Q C 2.438 178.405 176.000 -0.055 0.000 0.982 415 Q CA 1.715 57.497 55.803 -0.035 0.000 0.850 415 Q CB -0.290 28.445 28.738 -0.004 0.000 0.901 415 Q HN 0.595 nan 8.270 nan 0.000 0.422 416 A N 0.857 123.684 122.820 0.011 0.000 1.858 416 A HA -0.189 4.130 4.320 -0.001 0.000 0.216 416 A C 2.053 179.647 177.584 0.016 0.000 1.190 416 A CA 1.272 53.322 52.037 0.022 0.000 0.617 416 A CB -0.768 18.271 19.000 0.065 0.000 0.827 416 A HN 0.353 nan 8.150 nan 0.000 0.443 417 L N 0.233 121.500 121.223 0.073 0.000 2.013 417 L HA -0.216 4.124 4.340 -0.001 0.000 0.212 417 L C 2.299 179.148 176.870 -0.035 0.000 1.073 417 L CA 2.839 57.752 54.840 0.122 0.000 0.753 417 L CB -0.802 41.454 42.059 0.328 0.000 0.890 417 L HN 0.635 nan 8.230 nan 0.000 0.432 418 E N -0.978 119.015 120.200 -0.346 0.000 2.049 418 E HA -0.288 4.061 4.350 -0.001 0.000 0.198 418 E C 2.184 178.594 176.600 -0.316 0.000 1.007 418 E CA 1.741 57.686 56.400 -0.759 0.000 0.809 418 E CB -0.302 28.776 29.700 -1.036 0.000 0.749 418 E HN 0.405 nan 8.360 nan 0.000 0.450 419 L N 1.237 122.344 121.223 -0.193 0.000 2.083 419 L HA -0.187 4.152 4.340 -0.001 0.000 0.209 419 L C 2.432 179.265 176.870 -0.063 0.000 1.083 419 L CA 1.990 56.766 54.840 -0.106 0.000 0.752 419 L CB -0.927 41.089 42.059 -0.071 0.000 0.899 419 L HN 0.211 nan 8.230 nan 0.000 0.433 420 Q N -0.505 119.271 119.800 -0.040 0.000 2.096 420 Q HA -0.196 4.143 4.340 -0.001 0.000 0.204 420 Q C 2.101 178.105 176.000 0.007 0.000 0.982 420 Q CA 2.136 57.929 55.803 -0.017 0.000 0.850 420 Q CB -0.446 28.296 28.738 0.006 0.000 0.901 420 Q HN 0.592 nan 8.270 nan 0.000 0.422 421 L N -0.249 120.996 121.223 0.035 0.000 2.072 421 L HA -0.119 4.220 4.340 -0.001 0.000 0.205 421 L C 2.454 179.374 176.870 0.083 0.000 1.079 421 L CA 1.399 56.308 54.840 0.115 0.000 0.752 421 L CB -0.416 41.706 42.059 0.106 0.000 0.906 421 L HN 0.180 nan 8.230 nan 0.000 0.436 422 K N 0.177 120.581 120.400 0.006 0.000 2.057 422 K HA -0.151 4.169 4.320 -0.001 0.000 0.207 422 K C 2.106 178.697 176.600 -0.015 0.000 1.049 422 K CA 1.211 57.495 56.287 -0.006 0.000 0.931 422 K CB -0.159 32.316 32.500 -0.042 0.000 0.714 422 K HN 0.230 nan 8.250 nan 0.000 0.440 423 L N 0.693 121.896 121.223 -0.033 0.000 2.023 423 L HA -0.162 4.177 4.340 -0.001 0.000 0.205 423 L C 2.285 179.101 176.870 -0.089 0.000 1.073 423 L CA 1.037 55.846 54.840 -0.053 0.000 0.745 423 L CB -0.400 41.626 42.059 -0.054 0.000 0.900 423 L HN 0.184 nan 8.230 nan 0.000 0.435 424 N N -1.011 117.612 118.700 -0.127 0.000 2.331 424 N HA -0.135 4.605 4.740 -0.001 0.000 0.180 424 N C 0.572 175.783 175.510 -0.498 0.000 1.019 424 N CA 1.030 53.898 53.050 -0.304 0.000 0.881 424 N CB 0.197 38.481 38.487 -0.339 0.000 0.972 424 N HN 0.289 nan 8.380 nan 0.000 0.435 425 H N -0.849 118.189 119.070 -0.053 0.000 2.386 425 H HA 0.234 4.790 4.556 -0.001 0.000 0.232 425 H C -1.750 173.554 175.328 -0.039 0.000 1.416 425 H CA -1.277 54.742 56.048 -0.050 0.000 1.285 425 H CB 1.339 31.067 29.762 -0.057 0.000 1.625 425 H HN 0.319 nan 8.280 nan 0.000 0.521 426 P HA -0.128 nan 4.420 nan 0.000 0.218 426 P C 0.916 178.226 177.300 0.017 0.000 1.149 426 P CA 1.080 64.186 63.100 0.010 0.000 0.817 426 P CB 0.588 32.279 31.700 -0.015 0.000 0.785 427 E N -0.253 119.960 120.200 0.020 0.000 2.476 427 E HA 0.071 4.420 4.350 -0.001 0.000 0.191 427 E C 0.434 177.044 176.600 0.016 0.000 1.064 427 E CA 0.207 56.615 56.400 0.013 0.000 0.866 427 E CB -0.181 29.524 29.700 0.007 0.000 0.952 427 E HN 0.076 nan 8.360 nan 0.000 0.492 428 S N 1.769 117.486 115.700 0.030 0.000 2.505 428 S HA 0.156 4.625 4.470 -0.001 0.000 0.280 428 S C -0.152 174.448 174.600 0.001 0.000 1.197 428 S CA -0.604 57.601 58.200 0.008 0.000 1.138 428 S CB -0.036 63.165 63.200 0.003 0.000 1.010 428 S HN 0.111 nan 8.310 nan 0.000 0.480 429 S N 3.969 119.668 115.700 -0.003 0.000 2.515 429 S HA 0.185 4.655 4.470 -0.001 0.000 0.285 429 S C 0.435 175.038 174.600 0.004 0.000 1.265 429 S CA -0.268 57.934 58.200 0.004 0.000 1.079 429 S CB 0.543 63.743 63.200 0.001 0.000 0.877 429 S HN 0.815 nan 8.310 nan 0.000 0.493 430 Q N -0.145 119.671 119.800 0.027 0.000 2.494 430 Q HA -0.167 4.173 4.340 -0.001 0.000 0.266 430 Q C 0.410 176.431 176.000 0.035 0.000 1.053 430 Q CA 0.688 56.519 55.803 0.047 0.000 1.029 430 Q CB -1.946 26.809 28.738 0.029 0.000 1.423 430 Q HN 0.841 nan 8.270 nan 0.000 0.516 431 L N -0.707 120.527 121.223 0.019 0.000 2.079 431 L HA -0.067 4.273 4.340 -0.001 0.000 0.210 431 L C 1.560 178.440 176.870 0.017 0.000 1.081 431 L CA 2.404 57.221 54.840 -0.039 0.000 0.752 431 L CB -0.489 41.511 42.059 -0.099 0.000 0.896 431 L HN 0.548 nan 8.230 nan 0.000 0.433 432 F N 0.370 120.285 119.950 -0.059 0.000 2.069 432 F HA -0.218 4.308 4.527 -0.001 0.000 0.298 432 F C 2.338 178.132 175.800 -0.010 0.000 1.113 432 F CA 1.688 59.672 58.000 -0.026 0.000 1.214 432 F CB -0.875 38.127 39.000 0.004 0.000 0.978 432 F HN 0.139 nan 8.300 nan 0.000 0.474 433 A N 0.190 122.983 122.820 -0.045 0.000 1.933 433 A HA -0.199 4.120 4.320 -0.001 0.000 0.218 433 A C 2.276 179.792 177.584 -0.114 0.000 1.175 433 A CA 1.837 53.795 52.037 -0.132 0.000 0.628 433 A CB -0.680 18.307 19.000 -0.021 0.000 0.814 433 A HN 0.479 nan 8.150 nan 0.000 0.444 434 K N -0.585 119.766 120.400 -0.081 0.000 2.097 434 K HA 0.015 4.334 4.320 -0.001 0.000 0.205 434 K C 1.975 178.513 176.600 -0.102 0.000 1.050 434 K CA 1.035 57.274 56.287 -0.080 0.000 0.938 434 K CB -0.328 32.117 32.500 -0.091 0.000 0.718 434 K HN 0.495 nan 8.250 nan 0.000 0.442 435 L N 1.272 122.400 121.223 -0.158 0.000 1.994 435 L HA -0.196 4.144 4.340 -0.001 0.000 0.208 435 L C 2.211 179.024 176.870 -0.095 0.000 1.071 435 L CA 1.315 56.026 54.840 -0.214 0.000 0.745 435 L CB -0.216 41.670 42.059 -0.288 0.000 0.892 435 L HN 0.215 nan 8.230 nan 0.000 0.431 436 L N -0.719 120.432 121.223 -0.120 0.000 2.079 436 L HA -0.271 4.068 4.340 -0.001 0.000 0.210 436 L C 2.573 179.468 176.870 0.042 0.000 1.081 436 L CA 1.256 56.079 54.840 -0.029 0.000 0.752 436 L CB -0.507 41.419 42.059 -0.222 0.000 0.896 436 L HN 0.403 nan 8.230 nan 0.000 0.433 437 Q N -0.281 119.524 119.800 0.008 0.000 2.364 437 Q HA -0.143 4.196 4.340 -0.001 0.000 0.207 437 Q C 1.921 177.989 176.000 0.112 0.000 0.970 437 Q CA 0.693 56.523 55.803 0.045 0.000 0.888 437 Q CB 0.091 28.839 28.738 0.018 0.000 0.951 437 Q HN 0.351 nan 8.270 nan 0.000 0.469 438 K N 0.327 120.829 120.400 0.170 0.000 2.288 438 K HA -0.017 4.302 4.320 -0.001 0.000 0.201 438 K C 1.690 178.477 176.600 0.312 0.000 1.048 438 K CA 0.751 57.223 56.287 0.310 0.000 0.956 438 K CB -0.030 32.745 32.500 0.458 0.000 0.746 438 K HN 0.354 nan 8.250 nan 0.000 0.461 439 M N 0.429 120.191 119.600 0.269 0.000 2.446 439 M HA -0.118 4.362 4.480 -0.001 0.000 0.263 439 M C 1.694 178.059 176.300 0.108 0.000 1.066 439 M CA 1.223 56.642 55.300 0.199 0.000 1.087 439 M CB -0.497 32.207 32.600 0.173 0.000 1.406 439 M HN 0.039 nan 8.290 nan 0.000 0.459 440 T N 0.283 114.901 114.554 0.106 0.000 2.701 440 T HA -0.130 4.220 4.350 -0.001 0.000 0.263 440 T C 1.106 175.844 174.700 0.062 0.000 1.040 440 T CA 1.713 63.857 62.100 0.073 0.000 1.147 440 T CB -0.438 68.473 68.868 0.072 0.000 0.865 440 T HN 0.389 nan 8.240 nan 0.000 0.426 441 D N 1.233 121.695 120.400 0.103 0.000 2.144 441 D HA -0.020 4.619 4.640 -0.001 0.000 0.199 441 D C 2.044 178.280 176.300 -0.106 0.000 0.984 441 D CA 0.640 54.691 54.000 0.085 0.000 0.834 441 D CB -0.455 40.526 40.800 0.301 0.000 0.955 441 D HN 0.242 nan 8.370 nan 0.000 0.465 442 L N -0.029 121.093 121.223 -0.168 0.000 2.017 442 L HA -0.150 4.189 4.340 -0.001 0.000 0.208 442 L C 2.531 179.337 176.870 -0.107 0.000 1.073 442 L CA 1.111 55.777 54.840 -0.289 0.000 0.745 442 L CB -0.220 41.732 42.059 -0.179 0.000 0.894 442 L HN -0.044 nan 8.230 nan 0.000 0.432 443 R N -0.576 119.909 120.500 -0.025 0.000 2.092 443 R HA -0.191 4.149 4.340 -0.001 0.000 0.231 443 R C 2.360 178.671 176.300 0.019 0.000 1.119 443 R CA 1.197 57.311 56.100 0.023 0.000 0.970 443 R CB 0.004 30.328 30.300 0.038 0.000 0.864 443 R HN 0.229 nan 8.270 nan 0.000 0.440 444 Q N 0.047 119.845 119.800 -0.003 0.000 2.084 444 Q HA -0.116 4.223 4.340 -0.001 0.000 0.202 444 Q C 1.787 177.771 176.000 -0.026 0.000 0.978 444 Q CA 1.474 57.276 55.803 -0.003 0.000 0.844 444 Q CB -0.100 28.639 28.738 0.002 0.000 0.898 444 Q HN 0.241 nan 8.270 nan 0.000 0.426 445 I N -0.875 119.637 120.570 -0.096 0.000 2.208 445 I HA -0.256 3.914 4.170 -0.001 0.000 0.245 445 I C 1.947 178.006 176.117 -0.097 0.000 1.097 445 I CA 0.909 62.100 61.300 -0.181 0.000 1.363 445 I CB -0.470 37.274 38.000 -0.427 0.000 1.051 445 I HN 0.030 nan 8.210 nan 0.000 0.413 446 V N -0.067 119.863 119.914 0.028 0.000 2.343 446 V HA -0.290 3.830 4.120 -0.001 0.000 0.247 446 V C 2.388 178.574 176.094 0.154 0.000 1.051 446 V CA 2.418 64.820 62.300 0.169 0.000 1.036 446 V CB -1.125 30.810 31.823 0.186 0.000 0.654 446 V HN 0.477 nan 8.190 nan 0.000 0.451 447 T N -0.592 114.020 114.554 0.097 0.000 2.737 447 T HA -0.161 4.188 4.350 -0.001 0.000 0.265 447 T C 1.796 176.533 174.700 0.062 0.000 1.038 447 T CA 1.414 63.562 62.100 0.080 0.000 1.144 447 T CB -0.259 68.642 68.868 0.055 0.000 0.866 447 T HN 0.550 nan 8.240 nan 0.000 0.434 448 E N 0.348 120.575 120.200 0.045 0.000 2.086 448 E HA -0.259 4.090 4.350 -0.001 0.000 0.200 448 E C 2.118 178.755 176.600 0.061 0.000 1.012 448 E CA 1.618 58.032 56.400 0.023 0.000 0.812 448 E CB -0.249 29.455 29.700 0.006 0.000 0.743 448 E HN 0.614 nan 8.360 nan 0.000 0.453 449 H N 0.229 119.333 119.070 0.057 0.000 2.357 449 H HA -0.080 4.476 4.556 -0.001 0.000 0.301 449 H C 2.053 177.463 175.328 0.137 0.000 1.082 449 H CA 1.559 57.732 56.048 0.209 0.000 1.342 449 H CB 0.022 29.880 29.762 0.161 0.000 1.389 449 H HN -0.074 nan 8.280 nan 0.000 0.511 450 V N 0.790 120.765 119.914 0.102 0.000 2.255 450 V HA -0.316 3.803 4.120 -0.001 0.000 0.247 450 V C 2.339 178.380 176.094 -0.088 0.000 1.051 450 V CA 2.221 64.472 62.300 -0.081 0.000 1.018 450 V CB -0.656 31.160 31.823 -0.013 0.000 0.641 450 V HN 0.542 nan 8.190 nan 0.000 0.445 451 Q N -0.690 119.080 119.800 -0.050 0.000 2.062 451 Q HA -0.297 4.042 4.340 -0.001 0.000 0.209 451 Q C 2.300 178.222 176.000 -0.130 0.000 0.996 451 Q CA 2.230 57.987 55.803 -0.077 0.000 0.859 451 Q CB -0.361 28.336 28.738 -0.069 0.000 0.920 451 Q HN 0.530 nan 8.270 nan 0.000 0.415 452 L N 0.195 121.312 121.223 -0.177 0.000 2.217 452 L HA -0.140 4.200 4.340 -0.001 0.000 0.211 452 L C 1.981 178.735 176.870 -0.193 0.000 1.107 452 L CA 0.511 55.133 54.840 -0.364 0.000 0.783 452 L CB 0.052 41.633 42.059 -0.796 0.000 0.919 452 L HN 0.245 nan 8.230 nan 0.000 0.442 453 L N -1.397 119.840 121.223 0.023 0.000 2.109 453 L HA -0.167 4.172 4.340 -0.001 0.000 0.207 453 L C 2.565 179.408 176.870 -0.045 0.000 1.086 453 L CA 0.665 55.546 54.840 0.068 0.000 0.760 453 L CB -0.488 41.513 42.059 -0.097 0.000 0.910 453 L HN 0.281 nan 8.230 nan 0.000 0.437 454 Q N -0.260 119.488 119.800 -0.087 0.000 2.170 454 Q HA -0.134 4.206 4.340 -0.001 0.000 0.203 454 Q C 2.393 178.336 176.000 -0.094 0.000 0.976 454 Q CA 1.189 56.945 55.803 -0.078 0.000 0.858 454 Q CB -0.335 28.360 28.738 -0.071 0.000 0.907 454 Q HN 0.383 nan 8.270 nan 0.000 0.433 455 V N 0.787 120.620 119.914 -0.135 0.000 2.343 455 V HA -0.239 3.880 4.120 -0.001 0.000 0.247 455 V C 2.234 178.219 176.094 -0.181 0.000 1.051 455 V CA 1.437 63.638 62.300 -0.166 0.000 1.036 455 V CB -0.431 31.258 31.823 -0.224 0.000 0.654 455 V HN 0.251 nan 8.190 nan 0.000 0.451 456 I N -0.922 119.526 120.570 -0.202 0.000 2.353 456 I HA -0.160 4.009 4.170 -0.001 0.000 0.248 456 I C 2.542 178.590 176.117 -0.116 0.000 1.119 456 I CA 1.158 62.318 61.300 -0.233 0.000 1.417 456 I CB -0.373 37.429 38.000 -0.331 0.000 1.078 456 I HN 0.185 nan 8.210 nan 0.000 0.421 457 K N 1.053 121.415 120.400 -0.062 0.000 2.077 457 K HA -0.268 4.051 4.320 -0.001 0.000 0.213 457 K C 2.040 178.620 176.600 -0.034 0.000 1.051 457 K CA 1.818 58.090 56.287 -0.025 0.000 0.929 457 K CB -0.070 32.420 32.500 -0.016 0.000 0.715 457 K HN 0.335 nan 8.250 nan 0.000 0.451 458 K N -0.791 119.576 120.400 -0.055 0.000 2.186 458 K HA -0.010 4.310 4.320 -0.001 0.000 0.202 458 K C 2.147 178.713 176.600 -0.057 0.000 1.052 458 K CA 1.160 57.417 56.287 -0.050 0.000 0.965 458 K CB 0.086 32.553 32.500 -0.055 0.000 0.746 458 K HN 0.106 nan 8.250 nan 0.000 0.457 459 T N 1.515 116.018 114.554 -0.085 0.000 2.732 459 T HA -0.051 4.299 4.350 -0.001 0.000 0.261 459 T C 0.494 175.163 174.700 -0.051 0.000 1.040 459 T CA 1.097 63.146 62.100 -0.086 0.000 1.145 459 T CB 0.023 68.804 68.868 -0.145 0.000 0.866 459 T HN 0.110 nan 8.240 nan 0.000 0.427 460 E N 1.780 121.953 120.200 -0.045 0.000 1.986 460 E HA 0.378 4.727 4.350 -0.001 0.000 0.264 460 E C 0.910 177.515 176.600 0.010 0.000 1.023 460 E CA -0.075 56.327 56.400 0.003 0.000 0.834 460 E CB 0.563 30.290 29.700 0.045 0.000 1.111 460 E HN 0.513 nan 8.360 nan 0.000 0.417 461 T N 1.471 116.030 114.554 0.008 0.000 2.915 461 T HA -0.161 4.189 4.350 -0.001 0.000 0.269 461 T C 1.149 175.862 174.700 0.022 0.000 1.071 461 T CA 1.318 63.424 62.100 0.011 0.000 1.132 461 T CB -0.090 68.781 68.868 0.005 0.000 0.878 461 T HN 0.227 nan 8.240 nan 0.000 0.479 462 D N -1.009 119.407 120.400 0.028 0.000 2.349 462 D HA 0.122 4.761 4.640 -0.001 0.000 0.214 462 D C 0.616 176.944 176.300 0.047 0.000 1.063 462 D CA -0.188 53.831 54.000 0.032 0.000 0.847 462 D CB -0.102 40.714 40.800 0.026 0.000 0.933 462 D HN 0.394 nan 8.370 nan 0.000 0.513 463 M N 1.605 121.242 119.600 0.062 0.000 2.209 463 M HA 0.216 4.696 4.480 -0.001 0.000 0.355 463 M C -0.738 175.625 176.300 0.105 0.000 1.171 463 M CA -0.364 54.992 55.300 0.093 0.000 1.069 463 M CB 1.635 34.305 32.600 0.117 0.000 1.622 463 M HN -0.102 nan 8.290 nan 0.000 0.459 464 S N 4.703 120.474 115.700 0.118 0.000 2.451 464 S HA 0.582 5.052 4.470 -0.001 0.000 0.301 464 S C -0.747 173.951 174.600 0.163 0.000 1.116 464 S CA -1.025 57.242 58.200 0.112 0.000 1.093 464 S CB 1.781 65.024 63.200 0.071 0.000 1.017 464 S HN 0.675 nan 8.310 nan 0.000 0.482 465 L N 3.308 124.629 121.223 0.163 0.000 2.357 465 L HA 0.384 4.723 4.340 -0.001 0.000 0.273 465 L C 0.282 177.257 176.870 0.176 0.000 1.080 465 L CA -0.237 54.724 54.840 0.202 0.000 0.803 465 L CB 0.706 42.888 42.059 0.206 0.000 1.174 465 L HN 0.885 nan 8.230 nan 0.000 0.443 466 H N 5.644 124.780 119.070 0.109 0.000 2.886 466 H HA 0.119 4.675 4.556 -0.001 0.000 0.329 466 H C -1.925 173.448 175.328 0.075 0.000 1.044 466 H CA -1.214 54.883 56.048 0.082 0.000 1.456 466 H CB 1.407 31.213 29.762 0.073 0.000 1.464 466 H HN 0.505 nan 8.280 nan 0.000 0.573 467 P HA -0.230 nan 4.420 nan 0.000 0.216 467 P C 1.765 179.157 177.300 0.154 0.000 1.157 467 P CA 0.911 64.029 63.100 0.031 0.000 0.880 467 P CB 0.190 31.840 31.700 -0.082 0.000 0.791 468 L N -1.210 120.210 121.223 0.329 0.000 2.083 468 L HA -0.139 4.200 4.340 -0.001 0.000 0.209 468 L C 2.158 179.086 176.870 0.097 0.000 1.083 468 L CA 1.761 56.712 54.840 0.184 0.000 0.752 468 L CB -1.221 40.923 42.059 0.142 0.000 0.899 468 L HN -0.093 nan 8.230 nan 0.000 0.433 469 L N -1.486 119.834 121.223 0.160 0.000 2.156 469 L HA -0.150 4.190 4.340 -0.001 0.000 0.208 469 L C 2.539 179.536 176.870 0.210 0.000 1.095 469 L CA 0.770 55.690 54.840 0.134 0.000 0.770 469 L CB -0.513 41.679 42.059 0.222 0.000 0.914 469 L HN 0.366 nan 8.230 nan 0.000 0.439 470 Q N -0.173 119.747 119.800 0.200 0.000 2.050 470 Q HA -0.240 4.099 4.340 -0.001 0.000 0.202 470 Q C 2.136 178.214 176.000 0.130 0.000 0.980 470 Q CA 1.439 57.352 55.803 0.185 0.000 0.840 470 Q CB -0.100 28.714 28.738 0.126 0.000 0.898 470 Q HN 0.426 nan 8.270 nan 0.000 0.424 471 E N 0.725 120.969 120.200 0.074 0.000 2.152 471 E HA -0.140 4.209 4.350 -0.001 0.000 0.192 471 E C 1.942 178.532 176.600 -0.017 0.000 0.983 471 E CA 0.457 56.876 56.400 0.032 0.000 0.818 471 E CB 0.055 29.768 29.700 0.022 0.000 0.758 471 E HN 0.346 nan 8.360 nan 0.000 0.467 472 I N 0.139 120.670 120.570 -0.066 0.000 2.179 472 I HA -0.294 3.875 4.170 -0.001 0.000 0.242 472 I C 1.872 177.867 176.117 -0.203 0.000 1.088 472 I CA 1.162 62.346 61.300 -0.192 0.000 1.357 472 I CB -0.239 37.580 38.000 -0.301 0.000 1.051 472 I HN 0.133 nan 8.210 nan 0.000 0.409 473 Y N 0.821 121.119 120.300 -0.004 0.000 2.516 473 Y HA -0.026 4.523 4.550 -0.001 0.000 0.291 473 Y C 1.609 177.493 175.900 -0.027 0.000 1.131 473 Y CA 0.242 58.330 58.100 -0.020 0.000 1.281 473 Y CB -0.586 37.884 38.460 0.017 0.000 1.013 473 Y HN 0.007 nan 8.280 nan 0.000 0.554 474 K N 0.000 120.467 120.400 0.112 0.000 2.780 474 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 474 K CA 0.000 56.328 56.287 0.068 0.000 0.838 474 K CB 0.000 32.530 32.500 0.050 0.000 1.064 474 K HN 0.000 nan 8.250 nan 0.000 0.543