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 2vsr_1_A DATA FIRST_RESID 207 DATA SEQUENCE ESADLRALAK HLYDSYIKSF PLTKAKARAI LTGKTTDKSP FVIYDMNSLM DATA SEQUENCE MGEDKIXXXX XXXXXXXXKE VAIRIFQGCQ FRSVEAVQEI TEYAKSIPGF DATA SEQUENCE VNLDLNDQVT LLKYGVHEII YTMLASLMNK DGVLISEGQG FMTREFLKSL DATA SEQUENCE RKPFGDFMEP KFEFAVKFNA LELDDSDLAI FIAVIILSGD RPGLLNVKPI DATA SEQUENCE EDIQDNLLQA LELQLKLNHP ESSQLFAKLL QKMTDLRQIV TEHVQLLQVI DATA SEQUENCE KKTETDMSLH PLLQEIYKD 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 -0.002 0.000 1.382 207 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 207 E CB 0.000 29.700 29.700 0.000 0.000 0.812 208 S N 2.494 118.191 115.700 -0.006 0.000 2.474 208 S HA -0.079 4.394 4.470 0.005 0.000 0.235 208 S C 1.775 176.374 174.600 -0.002 0.000 0.997 208 S CA 0.860 59.056 58.200 -0.008 0.000 0.949 208 S CB -0.021 63.171 63.200 -0.013 0.000 0.766 208 S HN 0.556 nan 8.310 nan 0.000 0.517 209 A N 2.203 125.023 122.820 0.001 0.000 1.930 209 A HA -0.054 4.269 4.320 0.005 0.000 0.217 209 A C 1.983 179.573 177.584 0.010 0.000 1.175 209 A CA 1.428 53.468 52.037 0.005 0.000 0.627 209 A CB -0.651 18.352 19.000 0.005 0.000 0.815 209 A HN 0.457 nan 8.150 nan 0.000 0.443 210 D N -0.003 120.402 120.400 0.008 0.000 2.178 210 D HA -0.060 4.583 4.640 0.005 0.000 0.202 210 D C 1.919 178.229 176.300 0.017 0.000 0.974 210 D CA 0.828 54.834 54.000 0.010 0.000 0.841 210 D CB -0.159 40.645 40.800 0.006 0.000 0.953 210 D HN 0.453 nan 8.370 nan 0.000 0.478 211 L N 0.401 121.632 121.223 0.014 0.000 2.109 211 L HA -0.067 4.276 4.340 0.005 0.000 0.207 211 L C 2.432 179.318 176.870 0.027 0.000 1.086 211 L CA 0.635 55.486 54.840 0.018 0.000 0.760 211 L CB -0.143 41.918 42.059 0.003 0.000 0.910 211 L HN -0.116 nan 8.230 nan 0.000 0.437 212 R N 0.402 120.915 120.500 0.021 0.000 2.092 212 R HA -0.040 4.303 4.340 0.005 0.000 0.231 212 R C 2.294 178.625 176.300 0.050 0.000 1.119 212 R CA 1.343 57.460 56.100 0.028 0.000 0.970 212 R CB -0.958 29.353 30.300 0.018 0.000 0.864 212 R HN 0.321 nan 8.270 nan 0.000 0.440 213 A N 1.232 124.081 122.820 0.048 0.000 1.902 213 A HA -0.131 4.192 4.320 0.005 0.000 0.217 213 A C 2.177 179.819 177.584 0.096 0.000 1.181 213 A CA 1.099 53.173 52.037 0.062 0.000 0.623 213 A CB -0.483 18.539 19.000 0.037 0.000 0.818 213 A HN 0.214 nan 8.150 nan 0.000 0.443 214 L N -0.198 121.075 121.223 0.084 0.000 2.056 214 L HA -0.024 4.319 4.340 0.005 0.000 0.207 214 L C 2.644 179.612 176.870 0.164 0.000 1.078 214 L CA 2.172 57.084 54.840 0.119 0.000 0.749 214 L CB -0.882 41.227 42.059 0.083 0.000 0.901 214 L HN 0.332 nan 8.230 nan 0.000 0.433 215 A N -0.735 122.157 122.820 0.120 0.000 1.908 215 A HA -0.246 4.076 4.320 0.005 0.000 0.218 215 A C 2.308 179.987 177.584 0.158 0.000 1.181 215 A CA 2.002 54.109 52.037 0.117 0.000 0.627 215 A CB -0.531 18.507 19.000 0.063 0.000 0.818 215 A HN 0.412 nan 8.150 nan 0.000 0.445 216 K N -0.991 119.503 120.400 0.157 0.000 2.026 216 K HA -0.140 4.183 4.320 0.005 0.000 0.208 216 K C 1.971 178.695 176.600 0.206 0.000 1.048 216 K CA 1.784 58.183 56.287 0.186 0.000 0.929 216 K CB -0.542 32.043 32.500 0.142 0.000 0.713 216 K HN 0.753 nan 8.250 nan 0.000 0.439 217 H N 0.199 119.336 119.070 0.112 0.000 2.319 217 H HA -0.053 4.506 4.556 0.006 0.000 0.299 217 H C 1.622 177.036 175.328 0.142 0.000 1.092 217 H CA 2.004 58.111 56.048 0.098 0.000 1.302 217 H CB -0.199 29.602 29.762 0.065 0.000 1.373 217 H HN 0.076 nan 8.280 nan 0.000 0.497 218 L N -0.953 120.326 121.223 0.095 0.000 2.046 218 L HA -0.181 4.162 4.340 0.005 0.000 0.208 218 L C 2.302 179.348 176.870 0.294 0.000 1.077 218 L CA 1.360 56.293 54.840 0.154 0.000 0.747 218 L CB -0.637 41.583 42.059 0.267 0.000 0.896 218 L HN 0.332 nan 8.230 nan 0.000 0.432 219 Y N 1.216 121.573 120.300 0.095 0.000 2.181 219 Y HA -0.302 4.246 4.550 -0.003 0.000 0.288 219 Y C 2.271 178.248 175.900 0.128 0.000 1.146 219 Y CA 1.679 59.821 58.100 0.069 0.000 1.164 219 Y CB -0.525 37.944 38.460 0.015 0.000 0.982 219 Y HN 0.297 nan 8.280 nan 0.000 0.515 220 D N -0.942 119.457 120.400 -0.002 0.000 2.104 220 D HA -0.184 4.459 4.640 0.005 0.000 0.194 220 D C 2.145 178.409 176.300 -0.060 0.000 0.994 220 D CA 2.075 56.011 54.000 -0.107 0.000 0.830 220 D CB -0.155 40.617 40.800 -0.048 0.000 0.959 220 D HN 0.311 nan 8.370 nan 0.000 0.452 221 S N -1.329 114.350 115.700 -0.035 0.000 2.382 221 S HA -0.154 4.319 4.470 0.005 0.000 0.228 221 S C 1.662 176.380 174.600 0.197 0.000 1.027 221 S CA 0.879 59.090 58.200 0.019 0.000 0.991 221 S CB -0.608 62.544 63.200 -0.081 0.000 0.823 221 S HN 0.471 nan 8.310 nan 0.000 0.469 222 Y N 2.076 122.484 120.300 0.180 0.000 2.114 222 Y HA -0.140 4.412 4.550 0.002 0.000 0.284 222 Y C 1.938 177.872 175.900 0.056 0.000 1.143 222 Y CA 1.481 59.646 58.100 0.109 0.000 1.135 222 Y CB -0.358 38.197 38.460 0.159 0.000 0.980 222 Y HN 0.151 nan 8.280 nan 0.000 0.499 223 I N 0.385 121.071 120.570 0.193 0.000 2.286 223 I HA -0.319 3.854 4.170 0.005 0.000 0.248 223 I C 2.125 178.206 176.117 -0.061 0.000 1.115 223 I CA 1.675 62.990 61.300 0.026 0.000 1.392 223 I CB -0.354 37.566 38.000 -0.132 0.000 1.065 223 I HN 0.220 nan 8.210 nan 0.000 0.418 224 K N 0.004 120.358 120.400 -0.076 0.000 2.288 224 K HA -0.009 4.313 4.320 0.005 0.000 0.201 224 K C 2.052 178.548 176.600 -0.173 0.000 1.048 224 K CA 1.065 57.292 56.287 -0.101 0.000 0.956 224 K CB 0.062 32.515 32.500 -0.079 0.000 0.746 224 K HN 0.174 nan 8.250 nan 0.000 0.461 225 S N -0.026 115.495 115.700 -0.298 0.000 2.483 225 S HA 0.143 4.616 4.470 0.005 0.000 0.221 225 S C -0.075 174.076 174.600 -0.748 0.000 1.030 225 S CA 0.179 58.041 58.200 -0.564 0.000 0.925 225 S CB 0.223 62.949 63.200 -0.789 0.000 0.795 225 S HN 0.050 nan 8.310 nan 0.000 0.511 226 F N 1.760 121.545 119.950 -0.276 0.000 2.347 226 F HA 0.426 4.955 4.527 0.003 0.000 0.366 226 F C -2.050 173.625 175.800 -0.208 0.000 1.107 226 F CA -2.607 55.207 58.000 -0.310 0.000 1.058 226 F CB 0.962 39.615 39.000 -0.578 0.000 1.236 226 F HN -0.079 nan 8.300 nan 0.000 0.456 227 P HA -0.146 nan 4.420 nan 0.000 0.218 227 P C 0.052 177.366 177.300 0.023 0.000 1.148 227 P CA 0.991 64.093 63.100 0.002 0.000 0.822 227 P CB 0.400 32.098 31.700 -0.003 0.000 0.784 228 L N 0.559 121.801 121.223 0.032 0.000 2.313 228 L HA 0.338 4.681 4.340 0.005 0.000 0.273 228 L C 0.174 177.063 176.870 0.032 0.000 1.028 228 L CA -0.660 54.201 54.840 0.035 0.000 0.871 228 L CB 0.045 42.125 42.059 0.035 0.000 1.242 228 L HN -0.123 nan 8.230 nan 0.000 0.434 229 T N 0.130 114.726 114.554 0.069 0.000 2.816 229 T HA 0.234 4.587 4.350 0.005 0.000 0.282 229 T C 1.040 175.819 174.700 0.131 0.000 0.993 229 T CA -0.291 61.888 62.100 0.132 0.000 0.994 229 T CB 1.053 70.050 68.868 0.215 0.000 1.025 229 T HN 0.631 nan 8.240 nan 0.000 0.529 230 K N 0.224 120.729 120.400 0.174 0.000 2.097 230 K HA -0.024 4.299 4.320 0.005 0.000 0.205 230 K C 2.431 179.100 176.600 0.114 0.000 1.050 230 K CA 1.062 57.429 56.287 0.134 0.000 0.938 230 K CB -0.825 31.759 32.500 0.140 0.000 0.718 230 K HN 0.711 nan 8.250 nan 0.000 0.442 231 A N 1.715 124.613 122.820 0.131 0.000 1.883 231 A HA -0.241 4.082 4.320 0.005 0.000 0.217 231 A C 2.065 179.699 177.584 0.084 0.000 1.186 231 A CA 2.001 54.100 52.037 0.104 0.000 0.624 231 A CB -0.507 18.568 19.000 0.126 0.000 0.822 231 A HN 0.404 nan 8.150 nan 0.000 0.444 232 K N -0.633 119.820 120.400 0.088 0.000 2.103 232 K HA 0.053 4.376 4.320 0.005 0.000 0.204 232 K C 2.163 178.803 176.600 0.066 0.000 1.052 232 K CA 1.006 57.335 56.287 0.069 0.000 0.945 232 K CB -0.309 32.231 32.500 0.066 0.000 0.722 232 K HN 0.345 nan 8.250 nan 0.000 0.443 233 A N 1.751 124.617 122.820 0.076 0.000 1.908 233 A HA -0.160 4.163 4.320 0.005 0.000 0.218 233 A C 2.038 179.665 177.584 0.071 0.000 1.181 233 A CA 1.279 53.364 52.037 0.081 0.000 0.627 233 A CB -0.422 18.632 19.000 0.091 0.000 0.818 233 A HN 0.211 nan 8.150 nan 0.000 0.445 234 R N -0.271 120.268 120.500 0.065 0.000 2.092 234 R HA 0.011 4.354 4.340 0.005 0.000 0.231 234 R C 2.388 178.707 176.300 0.032 0.000 1.119 234 R CA 1.368 57.497 56.100 0.049 0.000 0.970 234 R CB -1.511 28.818 30.300 0.047 0.000 0.864 234 R HN 0.528 nan 8.270 nan 0.000 0.440 235 A N 1.208 124.049 122.820 0.035 0.000 1.908 235 A HA -0.128 4.195 4.320 0.005 0.000 0.218 235 A C 2.325 179.918 177.584 0.014 0.000 1.181 235 A CA 1.323 53.374 52.037 0.024 0.000 0.627 235 A CB -0.512 18.506 19.000 0.030 0.000 0.818 235 A HN 0.207 nan 8.150 nan 0.000 0.445 236 I N -0.609 119.974 120.570 0.022 0.000 2.202 236 I HA -0.234 3.939 4.170 0.005 0.000 0.242 236 I C 2.402 178.505 176.117 -0.024 0.000 1.091 236 I CA 1.097 62.404 61.300 0.011 0.000 1.368 236 I CB -0.367 37.655 38.000 0.037 0.000 1.058 236 I HN 0.275 nan 8.210 nan 0.000 0.410 237 L N 0.342 121.553 121.223 -0.019 0.000 2.046 237 L HA -0.201 4.141 4.340 0.005 0.000 0.208 237 L C 2.843 179.667 176.870 -0.078 0.000 1.077 237 L CA 2.054 56.852 54.840 -0.071 0.000 0.747 237 L CB -0.997 41.057 42.059 -0.009 0.000 0.896 237 L HN 0.445 nan 8.230 nan 0.000 0.432 238 T N -3.734 110.798 114.554 -0.036 0.000 2.904 238 T HA 0.079 4.432 4.350 0.005 0.000 0.267 238 T C 1.451 176.127 174.700 -0.039 0.000 1.059 238 T CA 0.931 63.011 62.100 -0.033 0.000 1.137 238 T CB 0.237 69.097 68.868 -0.013 0.000 0.879 238 T HN 0.491 nan 8.240 nan 0.000 0.467 239 G N 1.011 109.790 108.800 -0.035 0.000 2.198 239 G HA2 -0.141 3.822 3.960 0.005 0.000 0.156 239 G HA3 -0.141 3.822 3.960 0.005 0.000 0.156 239 G C 0.274 175.163 174.900 -0.018 0.000 1.012 239 G CA -0.174 44.906 45.100 -0.032 0.000 0.692 239 G HN 0.505 nan 8.290 nan 0.000 0.492 240 K N 1.890 122.284 120.400 -0.010 0.000 3.277 240 K HA 0.254 4.576 4.320 0.005 0.000 0.291 240 K C 0.954 177.555 176.600 0.000 0.000 0.994 240 K CA 0.886 57.172 56.287 -0.002 0.000 1.147 240 K CB -0.186 32.317 32.500 0.004 0.000 1.185 240 K HN 0.578 nan 8.250 nan 0.000 0.422 241 T N -4.297 110.254 114.554 -0.005 0.000 2.831 241 T HA 0.417 4.769 4.350 0.005 0.000 0.287 241 T C 0.594 175.294 174.700 -0.001 0.000 1.070 241 T CA -0.238 61.861 62.100 -0.001 0.000 1.010 241 T CB 2.315 71.181 68.868 -0.003 0.000 1.264 241 T HN 0.033 nan 8.240 nan 0.000 0.532 242 T N -1.508 113.049 114.554 0.004 0.000 3.759 242 T HA 0.004 4.357 4.350 0.005 0.000 0.277 242 T C -0.027 174.680 174.700 0.012 0.000 0.924 242 T CA 0.959 63.063 62.100 0.006 0.000 0.724 242 T CB -0.916 67.955 68.868 0.004 0.000 1.145 242 T HN 0.841 nan 8.240 nan 0.000 0.873 243 D N 0.577 120.986 120.400 0.014 0.000 2.433 243 D HA 0.231 4.874 4.640 0.005 0.000 0.211 243 D C 0.939 177.253 176.300 0.023 0.000 1.114 243 D CA -0.177 53.834 54.000 0.018 0.000 0.837 243 D CB 0.293 41.103 40.800 0.015 0.000 0.984 243 D HN 0.405 nan 8.370 nan 0.000 0.505 244 K N 0.401 120.815 120.400 0.022 0.000 2.506 244 K HA 0.212 4.535 4.320 0.005 0.000 0.204 244 K C -0.129 176.488 176.600 0.028 0.000 1.045 244 K CA -0.262 56.041 56.287 0.027 0.000 1.074 244 K CB 1.459 33.973 32.500 0.024 0.000 0.842 244 K HN -0.158 nan 8.250 nan 0.000 0.514 245 S N 4.070 119.786 115.700 0.026 0.000 2.516 245 S HA 0.116 4.589 4.470 0.005 0.000 0.282 245 S C -1.780 172.853 174.600 0.055 0.000 1.286 245 S CA -0.784 57.429 58.200 0.022 0.000 1.066 245 S CB 0.235 63.446 63.200 0.018 0.000 0.884 245 S HN 0.197 nan 8.310 nan 0.000 0.491 246 P HA 0.341 nan 4.420 nan 0.000 0.282 246 P C -0.783 176.611 177.300 0.157 0.000 1.259 246 P CA -0.678 62.496 63.100 0.123 0.000 0.826 246 P CB 0.586 32.366 31.700 0.133 0.000 1.064 247 F N 1.662 121.662 119.950 0.084 0.000 2.396 247 F HA 0.301 4.831 4.527 0.004 0.000 0.343 247 F C -0.484 175.399 175.800 0.138 0.000 1.104 247 F CA -0.353 57.699 58.000 0.086 0.000 1.161 247 F CB 0.849 39.888 39.000 0.065 0.000 1.146 247 F HN -0.018 nan 8.300 nan 0.000 0.522 248 V N 7.864 127.468 119.914 -0.516 0.000 2.394 248 V HA 0.301 4.424 4.120 0.005 0.000 0.282 248 V C 0.128 176.108 176.094 -0.190 0.000 1.031 248 V CA -0.666 61.540 62.300 -0.157 0.000 0.881 248 V CB 1.224 33.026 31.823 -0.036 0.000 0.982 248 V HN 0.561 nan 8.190 nan 0.000 0.451 249 I N 6.236 126.815 120.570 0.016 0.000 2.312 249 I HA 0.306 4.478 4.170 0.005 0.000 0.290 249 I C 0.216 176.230 176.117 -0.172 0.000 1.008 249 I CA -0.255 60.977 61.300 -0.115 0.000 1.226 249 I CB 0.743 38.670 38.000 -0.122 0.000 1.371 249 I HN 0.865 nan 8.210 nan 0.000 0.468 250 Y N 3.246 123.331 120.300 -0.358 0.000 2.610 250 Y HA 0.439 4.991 4.550 0.005 0.000 0.254 250 Y C -0.464 175.267 175.900 -0.281 0.000 1.110 250 Y CA -0.818 57.136 58.100 -0.243 0.000 1.238 250 Y CB 0.208 38.619 38.460 -0.082 0.000 1.322 250 Y HN 0.549 nan 8.280 nan 0.000 0.547 251 D N -2.185 117.608 120.400 -1.012 0.000 2.792 251 D HA 0.136 4.779 4.640 0.005 0.000 0.335 251 D C 0.618 176.608 176.300 -0.516 0.000 1.353 251 D CA -0.655 52.993 54.000 -0.586 0.000 0.839 251 D CB 0.215 40.758 40.800 -0.428 0.000 1.396 251 D HN -0.155 nan 8.370 nan 0.000 0.479 252 M N 0.215 119.749 119.600 -0.110 0.000 2.065 252 M HA -0.065 4.418 4.480 0.005 0.000 0.259 252 M C 1.404 177.645 176.300 -0.098 0.000 1.071 252 M CA 1.852 57.135 55.300 -0.029 0.000 1.109 252 M CB -1.873 30.754 32.600 0.045 0.000 1.313 252 M HN 0.482 nan 8.290 nan 0.000 0.408 253 N N 0.886 119.520 118.700 -0.111 0.000 2.069 253 N HA -0.140 4.603 4.740 0.005 0.000 0.191 253 N C 1.804 177.268 175.510 -0.076 0.000 1.031 253 N CA 2.166 55.170 53.050 -0.076 0.000 0.852 253 N CB -0.528 37.924 38.487 -0.058 0.000 1.018 253 N HN 0.493 nan 8.380 nan 0.000 0.423 254 S N 0.196 115.781 115.700 -0.192 0.000 2.399 254 S HA -0.096 4.376 4.470 0.005 0.000 0.231 254 S C 1.906 176.537 174.600 0.051 0.000 1.022 254 S CA 0.680 58.845 58.200 -0.058 0.000 0.983 254 S CB -0.609 62.361 63.200 -0.383 0.000 0.803 254 S HN 0.274 nan 8.310 nan 0.000 0.480 255 L N 1.290 122.431 121.223 -0.138 0.000 2.017 255 L HA 0.036 4.379 4.340 0.005 0.000 0.208 255 L C 2.423 179.287 176.870 -0.011 0.000 1.073 255 L CA 1.821 56.614 54.840 -0.079 0.000 0.745 255 L CB -0.785 41.209 42.059 -0.109 0.000 0.894 255 L HN 0.203 nan 8.230 nan 0.000 0.432 256 M N -1.279 118.310 119.600 -0.020 0.000 2.117 256 M HA -0.188 4.295 4.480 0.005 0.000 0.262 256 M C 2.246 178.521 176.300 -0.043 0.000 1.065 256 M CA 1.572 56.861 55.300 -0.019 0.000 1.114 256 M CB -1.172 31.420 32.600 -0.013 0.000 1.361 256 M HN 0.318 nan 8.290 nan 0.000 0.408 257 M N -0.148 119.435 119.600 -0.028 0.000 2.159 257 M HA -0.069 4.414 4.480 0.005 0.000 0.263 257 M C 2.344 178.432 176.300 -0.353 0.000 1.063 257 M CA 1.639 56.878 55.300 -0.101 0.000 1.110 257 M CB -1.884 30.760 32.600 0.073 0.000 1.374 257 M HN 0.393 nan 8.290 nan 0.000 0.411 258 G N -0.013 108.640 108.800 -0.245 0.000 2.421 258 G HA2 -0.253 3.710 3.960 0.005 0.000 0.216 258 G HA3 -0.253 3.710 3.960 0.005 0.000 0.216 258 G C 1.425 176.190 174.900 -0.225 0.000 1.171 258 G CA 1.011 45.904 45.100 -0.345 0.000 0.775 258 G HN 0.583 nan 8.290 nan 0.000 0.543 259 E N 0.205 120.339 120.200 -0.110 0.000 2.267 259 E HA -0.187 4.166 4.350 0.005 0.000 0.197 259 E C 1.913 178.454 176.600 -0.099 0.000 0.998 259 E CA 1.086 57.442 56.400 -0.072 0.000 0.830 259 E CB -0.126 29.553 29.700 -0.036 0.000 0.751 259 E HN 0.359 nan 8.360 nan 0.000 0.491 260 D N 0.954 121.267 120.400 -0.145 0.000 2.097 260 D HA -0.148 4.495 4.640 0.005 0.000 0.195 260 D C 0.605 176.823 176.300 -0.137 0.000 0.989 260 D CA 1.342 55.263 54.000 -0.131 0.000 0.827 260 D CB 0.170 40.882 40.800 -0.146 0.000 0.966 260 D HN 0.120 nan 8.370 nan 0.000 0.456 261 K N -0.488 119.790 120.400 -0.203 0.000 2.896 261 K HA 0.438 4.761 4.320 0.005 0.000 0.210 261 K C -0.129 176.398 176.600 -0.122 0.000 1.116 261 K CA -0.212 55.981 56.287 -0.158 0.000 1.050 261 K CB 0.510 32.904 32.500 -0.177 0.000 0.812 261 K HN 0.109 nan 8.250 nan 0.000 0.462 276 E N 0.589 120.786 120.200 -0.004 0.000 2.374 276 E HA 0.231 4.584 4.350 0.005 0.000 0.260 276 E C 0.969 177.554 176.600 -0.025 0.000 1.101 276 E CA -0.703 55.692 56.400 -0.008 0.000 0.907 276 E CB 1.440 31.136 29.700 -0.007 0.000 1.014 276 E HN 0.009 nan 8.360 nan 0.000 0.427 277 V N 2.632 122.539 119.914 -0.011 0.000 2.252 277 V HA -0.360 3.763 4.120 0.005 0.000 0.249 277 V C 2.182 178.225 176.094 -0.084 0.000 1.056 277 V CA 2.973 65.271 62.300 -0.003 0.000 1.022 277 V CB -0.938 30.917 31.823 0.053 0.000 0.641 277 V HN 0.890 nan 8.190 nan 0.000 0.445 278 A N 0.237 122.962 122.820 -0.158 0.000 1.873 278 A HA -0.215 4.108 4.320 0.005 0.000 0.218 278 A C 2.177 179.412 177.584 -0.581 0.000 1.193 278 A CA 2.395 54.206 52.037 -0.377 0.000 0.629 278 A CB -0.704 18.103 19.000 -0.323 0.000 0.826 278 A HN 0.551 nan 8.150 nan 0.000 0.447 279 I N -0.382 119.947 120.570 -0.402 0.000 2.179 279 I HA -0.217 3.955 4.170 0.005 0.000 0.242 279 I C 2.610 178.639 176.117 -0.145 0.000 1.088 279 I CA 1.551 62.675 61.300 -0.293 0.000 1.357 279 I CB -1.392 36.546 38.000 -0.104 0.000 1.051 279 I HN 0.373 nan 8.210 nan 0.000 0.409 280 R N 0.411 120.857 120.500 -0.090 0.000 2.091 280 R HA -0.127 4.216 4.340 0.005 0.000 0.238 280 R C 2.340 178.625 176.300 -0.025 0.000 1.136 280 R CA 1.307 57.392 56.100 -0.026 0.000 0.959 280 R CB -0.333 29.970 30.300 0.005 0.000 0.856 280 R HN 0.345 nan 8.270 nan 0.000 0.437 281 I N -0.128 120.410 120.570 -0.054 0.000 2.315 281 I HA -0.270 3.903 4.170 0.005 0.000 0.248 281 I C 2.200 178.285 176.117 -0.053 0.000 1.117 281 I CA 1.053 62.340 61.300 -0.022 0.000 1.404 281 I CB -0.237 37.758 38.000 -0.008 0.000 1.071 281 I HN 0.069 nan 8.210 nan 0.000 0.419 282 F N 1.629 121.378 119.950 -0.335 0.000 2.146 282 F HA -0.223 4.307 4.527 0.005 0.000 0.298 282 F C 2.552 178.227 175.800 -0.208 0.000 1.096 282 F CA 1.661 59.440 58.000 -0.367 0.000 1.275 282 F CB -0.324 38.313 39.000 -0.605 0.000 1.008 282 F HN 0.013 nan 8.300 nan 0.000 0.480 283 Q N -0.265 119.416 119.800 -0.199 0.000 2.050 283 Q HA -0.102 4.240 4.340 0.005 0.000 0.202 283 Q C 2.527 178.350 176.000 -0.294 0.000 0.980 283 Q CA 1.492 57.114 55.803 -0.302 0.000 0.840 283 Q CB -0.832 27.830 28.738 -0.126 0.000 0.898 283 Q HN 0.558 nan 8.270 nan 0.000 0.424 284 G N 0.049 108.823 108.800 -0.045 0.000 2.422 284 G HA2 -0.316 3.646 3.960 0.005 0.000 0.218 284 G HA3 -0.316 3.646 3.960 0.005 0.000 0.218 284 G C 1.573 176.495 174.900 0.037 0.000 1.146 284 G CA 0.926 46.101 45.100 0.126 0.000 0.769 284 G HN 0.497 nan 8.290 nan 0.000 0.547 285 C N 0.011 119.261 119.300 -0.084 0.000 2.425 285 C HA -0.020 4.443 4.460 0.005 0.000 0.277 285 C C 2.806 177.709 174.990 -0.145 0.000 1.280 285 C CA 1.473 60.449 59.018 -0.072 0.000 1.744 285 C CB -0.901 26.799 27.740 -0.068 0.000 1.989 285 C HN 0.546 nan 8.230 nan 0.000 0.491 286 Q N -0.849 118.735 119.800 -0.359 0.000 2.050 286 Q HA -0.143 4.200 4.340 0.005 0.000 0.202 286 Q C 2.051 177.920 176.000 -0.217 0.000 0.980 286 Q CA 1.749 57.338 55.803 -0.357 0.000 0.840 286 Q CB -0.352 28.067 28.738 -0.533 0.000 0.898 286 Q HN 0.724 nan 8.270 nan 0.000 0.424 287 F N 0.671 120.584 119.950 -0.062 0.000 2.134 287 F HA -0.199 4.330 4.527 0.004 0.000 0.299 287 F C 2.545 178.306 175.800 -0.065 0.000 1.097 287 F CA 1.314 59.290 58.000 -0.040 0.000 1.264 287 F CB -0.521 38.475 39.000 -0.006 0.000 1.001 287 F HN 0.017 nan 8.300 nan 0.000 0.479 288 R N 0.687 121.269 120.500 0.136 0.000 2.096 288 R HA -0.105 4.238 4.340 0.005 0.000 0.235 288 R C 2.077 178.372 176.300 -0.009 0.000 1.127 288 R CA 1.920 58.054 56.100 0.058 0.000 0.968 288 R CB -0.993 29.338 30.300 0.052 0.000 0.861 288 R HN 0.145 nan 8.270 nan 0.000 0.440 289 S N -0.369 115.309 115.700 -0.038 0.000 2.356 289 S HA -0.102 4.370 4.470 0.005 0.000 0.223 289 S C 1.973 176.487 174.600 -0.142 0.000 1.032 289 S CA 1.384 59.525 58.200 -0.099 0.000 1.005 289 S CB -0.393 62.771 63.200 -0.059 0.000 0.867 289 S HN 0.160 nan 8.310 nan 0.000 0.449 290 V N 1.999 121.825 119.914 -0.147 0.000 2.332 290 V HA -0.217 3.906 4.120 0.005 0.000 0.248 290 V C 2.533 178.556 176.094 -0.119 0.000 1.055 290 V CA 2.098 64.273 62.300 -0.208 0.000 1.038 290 V CB -0.672 30.928 31.823 -0.373 0.000 0.651 290 V HN 0.564 nan 8.190 nan 0.000 0.450 291 E N 0.379 120.546 120.200 -0.055 0.000 2.077 291 E HA -0.225 4.128 4.350 0.005 0.000 0.193 291 E C 2.208 178.782 176.600 -0.043 0.000 0.989 291 E CA 1.375 57.756 56.400 -0.033 0.000 0.800 291 E CB -0.250 29.447 29.700 -0.004 0.000 0.746 291 E HN 0.562 nan 8.360 nan 0.000 0.452 292 A N 0.554 123.339 122.820 -0.057 0.000 1.933 292 A HA -0.129 4.193 4.320 0.005 0.000 0.218 292 A C 2.408 179.951 177.584 -0.067 0.000 1.175 292 A CA 1.406 53.412 52.037 -0.051 0.000 0.628 292 A CB -0.664 18.271 19.000 -0.108 0.000 0.814 292 A HN 0.235 nan 8.150 nan 0.000 0.444 293 V N -0.233 119.604 119.914 -0.129 0.000 2.332 293 V HA -0.349 3.774 4.120 0.005 0.000 0.248 293 V C 2.664 178.710 176.094 -0.079 0.000 1.055 293 V CA 2.410 64.628 62.300 -0.136 0.000 1.038 293 V CB -0.897 30.825 31.823 -0.168 0.000 0.651 293 V HN 0.653 nan 8.190 nan 0.000 0.450 294 Q N -0.318 119.440 119.800 -0.070 0.000 2.050 294 Q HA -0.225 4.118 4.340 0.005 0.000 0.202 294 Q C 2.300 178.256 176.000 -0.072 0.000 0.980 294 Q CA 2.007 57.775 55.803 -0.059 0.000 0.840 294 Q CB -0.183 28.524 28.738 -0.051 0.000 0.898 294 Q HN 0.716 nan 8.270 nan 0.000 0.424 295 E N 0.328 120.487 120.200 -0.068 0.000 2.051 295 E HA -0.184 4.169 4.350 0.005 0.000 0.192 295 E C 1.955 178.450 176.600 -0.175 0.000 0.991 295 E CA 1.085 57.390 56.400 -0.159 0.000 0.799 295 E CB -0.151 29.507 29.700 -0.071 0.000 0.748 295 E HN 0.359 nan 8.360 nan 0.000 0.449 296 I N 1.092 121.697 120.570 0.058 0.000 2.286 296 I HA -0.250 3.923 4.170 0.005 0.000 0.248 296 I C 2.365 178.495 176.117 0.022 0.000 1.115 296 I CA 1.100 62.488 61.300 0.147 0.000 1.392 296 I CB -0.342 37.716 38.000 0.095 0.000 1.065 296 I HN 0.108 nan 8.210 nan 0.000 0.418 297 T N -0.175 114.356 114.554 -0.039 0.000 2.746 297 T HA -0.233 4.120 4.350 0.005 0.000 0.267 297 T C 1.814 176.465 174.700 -0.081 0.000 1.039 297 T CA 1.576 63.641 62.100 -0.060 0.000 1.142 297 T CB -0.202 68.646 68.868 -0.033 0.000 0.866 297 T HN 0.450 nan 8.240 nan 0.000 0.444 298 E N -0.304 119.841 120.200 -0.092 0.000 2.072 298 E HA -0.172 4.181 4.350 0.005 0.000 0.191 298 E C 2.009 178.536 176.600 -0.122 0.000 0.985 298 E CA 0.861 57.196 56.400 -0.108 0.000 0.801 298 E CB -0.221 29.395 29.700 -0.140 0.000 0.750 298 E HN 0.591 nan 8.360 nan 0.000 0.452 299 Y N 0.921 121.056 120.300 -0.275 0.000 2.145 299 Y HA -0.175 4.379 4.550 0.007 0.000 0.286 299 Y C 2.099 177.892 175.900 -0.178 0.000 1.145 299 Y CA 1.665 59.623 58.100 -0.237 0.000 1.148 299 Y CB -0.753 37.583 38.460 -0.207 0.000 0.981 299 Y HN 0.141 nan 8.280 nan 0.000 0.507 300 A N 0.591 123.219 122.820 -0.320 0.000 1.917 300 A HA -0.298 4.025 4.320 0.005 0.000 0.219 300 A C 2.185 179.410 177.584 -0.600 0.000 1.182 300 A CA 2.369 54.012 52.037 -0.657 0.000 0.633 300 A CB -0.722 17.764 19.000 -0.856 0.000 0.819 300 A HN 0.567 nan 8.150 nan 0.000 0.448 301 K N 0.355 120.592 120.400 -0.273 0.000 2.281 301 K HA -0.112 4.211 4.320 0.005 0.000 0.203 301 K C 2.072 178.651 176.600 -0.035 0.000 1.046 301 K CA 1.433 57.707 56.287 -0.021 0.000 0.938 301 K CB -0.179 32.331 32.500 0.017 0.000 0.737 301 K HN 0.685 nan 8.250 nan 0.000 0.458 302 S N 0.460 116.063 115.700 -0.162 0.000 2.527 302 S HA 0.063 4.535 4.470 0.005 0.000 0.222 302 S C 0.743 175.341 174.600 -0.004 0.000 0.985 302 S CA -0.240 57.914 58.200 -0.076 0.000 0.921 302 S CB -0.285 62.804 63.200 -0.186 0.000 0.772 302 S HN 0.103 nan 8.310 nan 0.000 0.529 303 I N 3.435 123.915 120.570 -0.150 0.000 2.505 303 I HA 0.215 4.388 4.170 0.005 0.000 0.287 303 I C -2.422 173.740 176.117 0.075 0.000 1.104 303 I CA -2.211 59.058 61.300 -0.052 0.000 1.387 303 I CB 0.287 38.214 38.000 -0.122 0.000 1.404 303 I HN 0.003 nan 8.210 nan 0.000 0.528 304 P HA -0.037 nan 4.420 nan 0.000 0.260 304 P C 0.906 178.245 177.300 0.065 0.000 1.172 304 P CA 0.898 64.020 63.100 0.036 0.000 0.760 304 P CB 0.518 32.208 31.700 -0.017 0.000 0.773 305 G N 2.714 111.550 108.800 0.060 0.000 2.268 305 G HA2 -0.386 3.576 3.960 0.005 0.000 0.240 305 G HA3 -0.386 3.576 3.960 0.005 0.000 0.240 305 G C 0.883 175.823 174.900 0.067 0.000 1.010 305 G CA 0.220 45.350 45.100 0.050 0.000 0.618 305 G HN 0.496 nan 8.290 nan 0.000 0.516 306 F N 2.316 122.257 119.950 -0.015 0.000 2.069 306 F HA -0.060 4.471 4.527 0.007 0.000 0.298 306 F C 2.732 178.524 175.800 -0.013 0.000 1.113 306 F CA 3.259 61.251 58.000 -0.015 0.000 1.214 306 F CB -0.305 38.678 39.000 -0.027 0.000 0.978 306 F HN 0.506 nan 8.300 nan 0.000 0.474 307 V N -1.382 118.567 119.914 0.058 0.000 3.305 307 V HA -0.106 4.017 4.120 0.005 0.000 0.269 307 V C 1.284 177.322 176.094 -0.093 0.000 1.157 307 V CA 1.711 63.991 62.300 -0.033 0.000 1.157 307 V CB -1.068 30.801 31.823 0.076 0.000 0.772 307 V HN 0.403 nan 8.190 nan 0.000 0.498 308 N N 0.584 119.232 118.700 -0.085 0.000 2.336 308 N HA 0.278 5.020 4.740 0.005 0.000 0.189 308 N C 0.553 176.000 175.510 -0.104 0.000 1.113 308 N CA 0.154 53.160 53.050 -0.072 0.000 0.858 308 N CB 0.425 38.888 38.487 -0.039 0.000 0.970 308 N HN 0.471 nan 8.380 nan 0.000 0.471 309 L N 0.836 121.952 121.223 -0.179 0.000 2.466 309 L HA 0.111 4.454 4.340 0.005 0.000 0.257 309 L C 0.971 177.743 176.870 -0.163 0.000 1.189 309 L CA -0.632 54.100 54.840 -0.180 0.000 0.813 309 L CB 0.426 42.325 42.059 -0.268 0.000 1.118 309 L HN 0.014 nan 8.230 nan 0.000 0.471 310 D N 1.071 121.400 120.400 -0.117 0.000 2.533 310 D HA -0.099 4.544 4.640 0.005 0.000 0.236 310 D C 0.817 177.051 176.300 -0.109 0.000 1.137 310 D CA -0.086 53.861 54.000 -0.088 0.000 0.867 310 D CB 1.046 41.810 40.800 -0.061 0.000 1.170 310 D HN 0.372 nan 8.370 nan 0.000 0.474 311 L N 5.610 126.782 121.223 -0.085 0.000 2.081 311 L HA -0.218 4.125 4.340 0.005 0.000 0.212 311 L C 1.794 178.631 176.870 -0.056 0.000 1.080 311 L CA 1.664 56.457 54.840 -0.078 0.000 0.754 311 L CB -0.681 41.352 42.059 -0.045 0.000 0.893 311 L HN 0.475 nan 8.230 nan 0.000 0.433 312 N N -0.210 118.467 118.700 -0.038 0.000 2.166 312 N HA -0.178 4.565 4.740 0.005 0.000 0.186 312 N C 1.362 176.865 175.510 -0.012 0.000 1.019 312 N CA 1.648 54.690 53.050 -0.014 0.000 0.856 312 N CB -0.289 38.194 38.487 -0.007 0.000 0.993 312 N HN 0.456 nan 8.380 nan 0.000 0.426 313 D N 1.169 121.545 120.400 -0.041 0.000 2.149 313 D HA -0.067 4.576 4.640 0.005 0.000 0.201 313 D C 2.010 178.277 176.300 -0.055 0.000 0.972 313 D CA 0.660 54.636 54.000 -0.039 0.000 0.835 313 D CB -0.166 40.597 40.800 -0.062 0.000 0.966 313 D HN 0.360 nan 8.370 nan 0.000 0.476 314 Q N 0.240 119.946 119.800 -0.156 0.000 2.061 314 Q HA -0.112 4.231 4.340 0.005 0.000 0.204 314 Q C 2.336 178.388 176.000 0.087 0.000 0.984 314 Q CA 0.981 56.654 55.803 -0.217 0.000 0.846 314 Q CB -0.048 28.480 28.738 -0.351 0.000 0.902 314 Q HN 0.156 nan 8.270 nan 0.000 0.421 315 V N 0.505 120.450 119.914 0.051 0.000 2.343 315 V HA -0.263 3.860 4.120 0.005 0.000 0.247 315 V C 2.192 178.348 176.094 0.102 0.000 1.051 315 V CA 2.173 64.519 62.300 0.077 0.000 1.036 315 V CB -0.769 31.080 31.823 0.042 0.000 0.654 315 V HN 0.442 nan 8.190 nan 0.000 0.451 316 T N 0.347 114.968 114.554 0.112 0.000 2.746 316 T HA -0.107 4.245 4.350 0.005 0.000 0.267 316 T C 1.877 176.728 174.700 0.252 0.000 1.039 316 T CA 1.458 63.672 62.100 0.190 0.000 1.142 316 T CB -0.272 68.690 68.868 0.157 0.000 0.866 316 T HN 0.297 nan 8.240 nan 0.000 0.444 317 L N 0.307 121.651 121.223 0.202 0.000 2.046 317 L HA -0.052 4.291 4.340 0.005 0.000 0.208 317 L C 2.466 179.459 176.870 0.205 0.000 1.077 317 L CA 1.130 56.105 54.840 0.224 0.000 0.747 317 L CB -0.586 41.651 42.059 0.297 0.000 0.896 317 L HN 0.259 nan 8.230 nan 0.000 0.432 318 L N -0.207 121.132 121.223 0.194 0.000 2.027 318 L HA -0.221 4.122 4.340 0.005 0.000 0.206 318 L C 2.741 179.633 176.870 0.036 0.000 1.074 318 L CA 1.251 56.151 54.840 0.099 0.000 0.745 318 L CB -0.527 41.591 42.059 0.099 0.000 0.898 318 L HN 0.249 nan 8.230 nan 0.000 0.433 319 K N -0.078 120.339 120.400 0.028 0.000 2.059 319 K HA -0.256 4.067 4.320 0.005 0.000 0.212 319 K C 2.020 178.510 176.600 -0.182 0.000 1.050 319 K CA 2.107 58.330 56.287 -0.108 0.000 0.927 319 K CB -0.235 32.173 32.500 -0.153 0.000 0.714 319 K HN 0.238 nan 8.250 nan 0.000 0.447 320 Y N -0.966 119.337 120.300 0.006 0.000 2.503 320 Y HA 0.138 4.691 4.550 0.004 0.000 0.278 320 Y C 2.287 178.185 175.900 -0.004 0.000 1.111 320 Y CA 0.687 58.792 58.100 0.008 0.000 1.270 320 Y CB 0.274 38.744 38.460 0.017 0.000 1.063 320 Y HN 0.220 nan 8.280 nan 0.000 0.548 321 G N -0.319 108.553 108.800 0.120 0.000 2.492 321 G HA2 -0.117 3.846 3.960 0.005 0.000 0.214 321 G HA3 -0.117 3.846 3.960 0.005 0.000 0.214 321 G C 1.706 176.574 174.900 -0.053 0.000 1.147 321 G CA 0.889 46.009 45.100 0.034 0.000 0.809 321 G HN 0.296 nan 8.290 nan 0.000 0.533 322 V N -0.843 119.016 119.914 -0.092 0.000 2.324 322 V HA -0.258 3.864 4.120 0.005 0.000 0.250 322 V C 2.313 178.191 176.094 -0.360 0.000 1.060 322 V CA 2.466 64.638 62.300 -0.213 0.000 1.042 322 V CB -1.255 30.409 31.823 -0.265 0.000 0.650 322 V HN 0.381 nan 8.190 nan 0.000 0.450 323 H N 0.593 119.488 119.070 -0.291 0.000 2.428 323 H HA 0.034 4.593 4.556 0.005 0.000 0.296 323 H C 2.400 177.406 175.328 -0.537 0.000 1.062 323 H CA 1.742 57.496 56.048 -0.490 0.000 1.350 323 H CB -0.075 29.484 29.762 -0.339 0.000 1.403 323 H HN 0.568 nan 8.280 nan 0.000 0.533 324 E N 0.145 120.260 120.200 -0.141 0.000 2.106 324 E HA -0.126 4.227 4.350 0.005 0.000 0.192 324 E C 1.842 178.332 176.600 -0.184 0.000 0.984 324 E CA 0.956 57.296 56.400 -0.101 0.000 0.806 324 E CB 0.061 29.730 29.700 -0.052 0.000 0.750 324 E HN 0.505 nan 8.360 nan 0.000 0.458 325 I N 0.798 121.236 120.570 -0.220 0.000 2.286 325 I HA -0.221 3.951 4.170 0.005 0.000 0.245 325 I C 2.327 178.278 176.117 -0.276 0.000 1.104 325 I CA 0.779 61.949 61.300 -0.217 0.000 1.397 325 I CB -0.133 37.761 38.000 -0.178 0.000 1.072 325 I HN 0.102 nan 8.210 nan 0.000 0.417 326 I N 0.084 120.410 120.570 -0.408 0.000 2.208 326 I HA -0.336 3.837 4.170 0.005 0.000 0.245 326 I C 2.426 178.324 176.117 -0.365 0.000 1.097 326 I CA 1.758 62.780 61.300 -0.462 0.000 1.363 326 I CB -0.368 37.225 38.000 -0.678 0.000 1.051 326 I HN 0.189 nan 8.210 nan 0.000 0.413 327 Y N 0.456 120.645 120.300 -0.186 0.000 2.314 327 Y HA -0.140 4.412 4.550 0.003 0.000 0.293 327 Y C 2.822 178.645 175.900 -0.129 0.000 1.129 327 Y CA 0.901 58.881 58.100 -0.200 0.000 1.201 327 Y CB -1.529 36.732 38.460 -0.331 0.000 0.999 327 Y HN 0.103 nan 8.280 nan 0.000 0.541 328 T N 0.051 114.583 114.554 -0.037 0.000 2.708 328 T HA -0.197 4.156 4.350 0.005 0.000 0.266 328 T C 1.986 176.656 174.700 -0.050 0.000 1.037 328 T CA 1.715 63.763 62.100 -0.087 0.000 1.146 328 T CB -0.313 68.552 68.868 -0.005 0.000 0.865 328 T HN 0.273 nan 8.240 nan 0.000 0.435 329 M N 0.251 119.809 119.600 -0.070 0.000 2.288 329 M HA 0.085 4.568 4.480 0.005 0.000 0.266 329 M C 2.195 178.473 176.300 -0.037 0.000 1.072 329 M CA 0.737 55.989 55.300 -0.079 0.000 1.132 329 M CB -0.358 32.093 32.600 -0.249 0.000 1.386 329 M HN 0.149 nan 8.290 nan 0.000 0.432 330 L N 1.072 122.278 121.223 -0.029 0.000 2.127 330 L HA -0.103 4.240 4.340 0.005 0.000 0.211 330 L C 2.474 179.360 176.870 0.025 0.000 1.089 330 L CA 1.946 56.785 54.840 -0.002 0.000 0.757 330 L CB -0.770 41.306 42.059 0.028 0.000 0.899 330 L HN 0.211 nan 8.230 nan 0.000 0.434 331 A N -1.548 121.310 122.820 0.063 0.000 1.972 331 A HA -0.178 4.145 4.320 0.005 0.000 0.219 331 A C 2.350 180.000 177.584 0.110 0.000 1.169 331 A CA 1.788 53.877 52.037 0.087 0.000 0.635 331 A CB -0.826 18.232 19.000 0.096 0.000 0.810 331 A HN 0.540 nan 8.150 nan 0.000 0.446 332 S N -0.209 115.555 115.700 0.107 0.000 2.442 332 S HA -0.022 4.451 4.470 0.005 0.000 0.236 332 S C 1.359 176.021 174.600 0.103 0.000 1.007 332 S CA 1.170 59.437 58.200 0.112 0.000 0.965 332 S CB -0.287 62.974 63.200 0.102 0.000 0.773 332 S HN 0.567 nan 8.310 nan 0.000 0.504 333 L N 0.049 121.327 121.223 0.092 0.000 2.607 333 L HA 0.322 4.665 4.340 0.005 0.000 0.228 333 L C 0.277 177.246 176.870 0.166 0.000 1.123 333 L CA 0.102 55.012 54.840 0.116 0.000 0.890 333 L CB -0.315 41.796 42.059 0.086 0.000 1.103 333 L HN 0.242 nan 8.230 nan 0.000 0.468 334 M N 0.539 120.232 119.600 0.154 0.000 2.644 334 M HA 0.371 4.854 4.480 0.005 0.000 0.316 334 M C -0.728 175.728 176.300 0.259 0.000 1.200 334 M CA -0.575 54.861 55.300 0.226 0.000 0.944 334 M CB 2.090 34.766 32.600 0.126 0.000 1.691 334 M HN 0.030 nan 8.290 nan 0.000 0.471 335 N N 0.013 118.922 118.700 0.348 0.000 2.831 335 N HA 0.335 5.078 4.740 0.005 0.000 0.276 335 N C -0.366 175.314 175.510 0.283 0.000 1.416 335 N CA -1.116 52.089 53.050 0.259 0.000 0.799 335 N CB 0.562 39.179 38.487 0.217 0.000 1.554 335 N HN 0.626 nan 8.380 nan 0.000 0.541 336 K N -1.334 119.171 120.400 0.175 0.000 2.360 336 K HA -0.068 4.254 4.320 0.005 0.000 0.201 336 K C -0.422 176.193 176.600 0.025 0.000 1.046 336 K CA 1.382 57.732 56.287 0.106 0.000 0.945 336 K CB -0.196 32.340 32.500 0.059 0.000 0.750 336 K HN 0.444 nan 8.250 nan 0.000 0.464 337 D N 0.611 121.085 120.400 0.123 0.000 2.346 337 D HA 0.121 4.764 4.640 0.005 0.000 0.206 337 D C 0.951 177.303 176.300 0.086 0.000 1.001 337 D CA 0.895 54.963 54.000 0.112 0.000 0.871 337 D CB 0.962 41.889 40.800 0.213 0.000 0.943 337 D HN 0.454 nan 8.370 nan 0.000 0.518 338 G N -0.394 108.523 108.800 0.195 0.000 2.325 338 G HA2 0.358 4.321 3.960 0.005 0.000 0.295 338 G HA3 0.358 4.321 3.960 0.005 0.000 0.295 338 G C -2.099 172.878 174.900 0.128 0.000 1.274 338 G CA -0.306 44.703 45.100 -0.152 0.000 0.857 338 G HN 0.054 nan 8.290 nan 0.000 0.499 339 V N 0.296 120.058 119.914 -0.253 0.000 2.760 339 V HA 0.700 4.823 4.120 0.005 0.000 0.309 339 V C -0.306 175.800 176.094 0.019 0.000 1.077 339 V CA -0.880 61.436 62.300 0.027 0.000 0.910 339 V CB 1.521 33.361 31.823 0.029 0.000 1.008 339 V HN 0.798 nan 8.190 nan 0.000 0.424 340 L N 6.883 128.252 121.223 0.245 0.000 2.426 340 L HA 0.482 4.825 4.340 0.005 0.000 0.271 340 L C 0.110 177.073 176.870 0.154 0.000 1.169 340 L CA 0.154 55.157 54.840 0.272 0.000 0.836 340 L CB 0.908 43.111 42.059 0.240 0.000 1.112 340 L HN 0.709 nan 8.230 nan 0.000 0.465 341 I N -1.123 119.539 120.570 0.153 0.000 3.174 341 I HA 0.445 4.618 4.170 0.005 0.000 0.313 341 I C 0.259 176.441 176.117 0.109 0.000 1.155 341 I CA -0.948 60.422 61.300 0.116 0.000 0.977 341 I CB 1.980 40.048 38.000 0.114 0.000 1.248 341 I HN 0.566 nan 8.210 nan 0.000 0.453 342 S N 2.215 117.967 115.700 0.087 0.000 3.484 342 S HA -0.203 4.270 4.470 0.005 0.000 0.384 342 S C 0.539 175.178 174.600 0.066 0.000 0.932 342 S CA 1.508 59.750 58.200 0.071 0.000 1.293 342 S CB -1.565 61.678 63.200 0.072 0.000 0.919 342 S HN 1.061 nan 8.310 nan 0.000 0.540 343 E N -1.171 119.065 120.200 0.060 0.000 2.722 343 E HA -0.259 4.094 4.350 0.005 0.000 0.265 343 E C 1.033 177.674 176.600 0.067 0.000 1.081 343 E CA 1.031 57.463 56.400 0.054 0.000 0.781 343 E CB -1.898 27.825 29.700 0.039 0.000 1.372 343 E HN 1.882 nan 8.360 nan 0.000 0.423 344 G N -0.468 108.386 108.800 0.090 0.000 2.175 344 G HA2 -0.405 3.558 3.960 0.005 0.000 0.244 344 G HA3 -0.405 3.558 3.960 0.005 0.000 0.244 344 G C 0.654 175.623 174.900 0.115 0.000 0.982 344 G CA 0.521 45.685 45.100 0.107 0.000 0.641 344 G HN 0.400 nan 8.290 nan 0.000 0.527 345 Q N -0.037 119.828 119.800 0.107 0.000 2.378 345 Q HA 0.327 4.669 4.340 0.005 0.000 0.205 345 Q C 1.506 177.607 176.000 0.167 0.000 0.954 345 Q CA 0.857 56.728 55.803 0.114 0.000 0.901 345 Q CB 0.317 29.106 28.738 0.085 0.000 0.981 345 Q HN 0.684 nan 8.270 nan 0.000 0.483 346 G N -0.137 108.776 108.800 0.189 0.000 2.658 346 G HA2 0.555 4.518 3.960 0.005 0.000 0.292 346 G HA3 0.555 4.518 3.960 0.005 0.000 0.292 346 G C -1.961 173.125 174.900 0.310 0.000 1.320 346 G CA -0.548 44.703 45.100 0.252 0.000 0.933 346 G HN 0.091 nan 8.290 nan 0.000 0.476 347 F N 0.619 120.642 119.950 0.121 0.000 2.617 347 F HA 0.646 5.177 4.527 0.007 0.000 0.325 347 F C -0.588 175.284 175.800 0.119 0.000 1.179 347 F CA -0.986 57.080 58.000 0.111 0.000 0.965 347 F CB 2.139 41.184 39.000 0.075 0.000 1.232 347 F HN 0.419 nan 8.300 nan 0.000 0.461 348 M N 6.372 125.810 119.600 -0.271 0.000 2.149 348 M HA 0.334 4.817 4.480 0.005 0.000 0.342 348 M C -0.195 175.918 176.300 -0.311 0.000 1.068 348 M CA -0.546 54.676 55.300 -0.130 0.000 0.991 348 M CB 1.305 33.952 32.600 0.079 0.000 1.596 348 M HN 0.781 nan 8.290 nan 0.000 0.439 349 T N 1.116 115.596 114.554 -0.123 0.000 2.926 349 T HA 0.172 4.525 4.350 0.005 0.000 0.307 349 T C 0.997 175.685 174.700 -0.020 0.000 1.059 349 T CA -0.424 61.623 62.100 -0.088 0.000 1.122 349 T CB 1.042 69.972 68.868 0.103 0.000 0.972 349 T HN 0.923 nan 8.240 nan 0.000 0.545 350 R N 0.945 121.314 120.500 -0.218 0.000 2.105 350 R HA -0.163 4.180 4.340 0.005 0.000 0.239 350 R C 2.143 178.350 176.300 -0.154 0.000 1.135 350 R CA 1.812 57.640 56.100 -0.453 0.000 0.967 350 R CB -0.303 29.396 30.300 -1.001 0.000 0.861 350 R HN 0.849 nan 8.270 nan 0.000 0.442 351 E N -0.082 120.084 120.200 -0.057 0.000 2.051 351 E HA -0.202 4.151 4.350 0.005 0.000 0.192 351 E C 1.531 178.193 176.600 0.104 0.000 0.991 351 E CA 1.485 57.900 56.400 0.024 0.000 0.799 351 E CB -0.397 29.339 29.700 0.060 0.000 0.748 351 E HN 0.364 nan 8.360 nan 0.000 0.449 352 F N 0.634 120.596 119.950 0.020 0.000 2.069 352 F HA -0.171 4.359 4.527 0.004 0.000 0.298 352 F C 1.823 177.652 175.800 0.049 0.000 1.113 352 F CA 1.525 59.548 58.000 0.039 0.000 1.214 352 F CB -0.487 38.539 39.000 0.043 0.000 0.978 352 F HN 0.033 nan 8.300 nan 0.000 0.474 353 L N 0.158 121.378 121.223 -0.005 0.000 2.079 353 L HA -0.245 4.098 4.340 0.005 0.000 0.210 353 L C 2.397 179.245 176.870 -0.037 0.000 1.081 353 L CA 1.839 56.651 54.840 -0.047 0.000 0.752 353 L CB -0.697 41.480 42.059 0.196 0.000 0.896 353 L HN 0.104 nan 8.230 nan 0.000 0.433 354 K N 0.194 120.592 120.400 -0.004 0.000 2.362 354 K HA -0.107 4.216 4.320 0.005 0.000 0.200 354 K C 1.877 178.462 176.600 -0.025 0.000 1.046 354 K CA 1.227 57.518 56.287 0.008 0.000 0.952 354 K CB -0.028 32.472 32.500 0.000 0.000 0.753 354 K HN 0.315 nan 8.250 nan 0.000 0.466 355 S N -0.395 115.255 115.700 -0.083 0.000 2.577 355 S HA 0.201 4.674 4.470 0.005 0.000 0.219 355 S C 0.360 174.882 174.600 -0.129 0.000 0.962 355 S CA -0.676 57.474 58.200 -0.083 0.000 0.921 355 S CB -0.365 62.803 63.200 -0.055 0.000 0.789 355 S HN 0.125 nan 8.310 nan 0.000 0.497 356 L N 2.994 124.124 121.223 -0.155 0.000 2.439 356 L HA 0.335 4.678 4.340 0.005 0.000 0.269 356 L C 1.047 177.911 176.870 -0.011 0.000 1.179 356 L CA -0.811 53.956 54.840 -0.122 0.000 0.828 356 L CB 0.493 42.489 42.059 -0.104 0.000 1.106 356 L HN 0.407 nan 8.230 nan 0.000 0.467 357 R N 2.421 122.933 120.500 0.020 0.000 2.756 357 R HA 0.102 4.445 4.340 0.005 0.000 0.264 357 R C -0.454 175.868 176.300 0.037 0.000 1.026 357 R CA -0.531 55.589 56.100 0.033 0.000 1.121 357 R CB 0.210 30.536 30.300 0.044 0.000 0.999 357 R HN 0.532 nan 8.270 nan 0.000 0.449 358 K N 2.308 122.687 120.400 -0.035 0.000 2.414 358 K HA 0.122 4.444 4.320 0.005 0.000 0.272 358 K C -1.937 174.516 176.600 -0.246 0.000 0.993 358 K CA -1.245 54.973 56.287 -0.115 0.000 0.964 358 K CB 0.543 32.983 32.500 -0.100 0.000 0.925 358 K HN 0.515 nan 8.250 nan 0.000 0.487 359 P HA 0.074 nan 4.420 nan 0.000 0.259 359 P C -0.215 176.842 177.300 -0.405 0.000 1.530 359 P CA -0.024 62.828 63.100 -0.412 0.000 1.022 359 P CB -0.059 31.379 31.700 -0.436 0.000 1.514 360 F N 0.049 119.922 119.950 -0.128 0.000 2.512 360 F HA 0.158 4.688 4.527 0.005 0.000 0.296 360 F C 2.544 178.345 175.800 0.001 0.000 1.110 360 F CA 0.706 58.633 58.000 -0.122 0.000 1.446 360 F CB -0.750 38.124 39.000 -0.210 0.000 1.092 360 F HN 0.010 nan 8.300 nan 0.000 0.554 361 G N -0.482 108.396 108.800 0.129 0.000 2.471 361 G HA2 -0.174 3.788 3.960 0.005 0.000 0.219 361 G HA3 -0.174 3.788 3.960 0.005 0.000 0.219 361 G C 1.103 176.073 174.900 0.117 0.000 1.125 361 G CA 0.872 46.027 45.100 0.091 0.000 0.775 361 G HN 0.241 nan 8.290 nan 0.000 0.548 362 D N -0.747 119.724 120.400 0.118 0.000 2.369 362 D HA 0.084 4.726 4.640 0.005 0.000 0.211 362 D C 1.467 177.871 176.300 0.174 0.000 1.077 362 D CA -0.509 53.557 54.000 0.109 0.000 0.842 362 D CB 0.123 40.950 40.800 0.044 0.000 0.947 362 D HN 0.236 nan 8.370 nan 0.000 0.509 363 F N 1.697 121.698 119.950 0.085 0.000 2.046 363 F HA -0.218 4.312 4.527 0.005 0.000 0.297 363 F C 2.023 177.915 175.800 0.153 0.000 1.123 363 F CA 1.517 59.600 58.000 0.139 0.000 1.199 363 F CB 0.087 39.227 39.000 0.234 0.000 0.972 363 F HN -0.157 nan 8.300 nan 0.000 0.474 364 M N -0.746 119.007 119.600 0.255 0.000 2.486 364 M HA -0.007 4.476 4.480 0.005 0.000 0.264 364 M C 1.931 178.353 176.300 0.202 0.000 1.125 364 M CA 0.704 56.085 55.300 0.135 0.000 1.144 364 M CB -1.015 31.761 32.600 0.293 0.000 1.353 364 M HN 0.105 nan 8.290 nan 0.000 0.466 365 E N 1.558 121.918 120.200 0.266 0.000 2.086 365 E HA -0.187 4.166 4.350 0.005 0.000 0.205 365 E C -0.955 175.756 176.600 0.185 0.000 1.027 365 E CA 2.187 58.746 56.400 0.265 0.000 0.830 365 E CB -1.355 28.430 29.700 0.142 0.000 0.751 365 E HN 0.220 nan 8.360 nan 0.000 0.456 366 P HA -0.140 nan 4.420 nan 0.000 0.220 366 P C 0.772 178.067 177.300 -0.008 0.000 1.148 366 P CA 1.635 64.740 63.100 0.010 0.000 0.803 366 P CB 0.043 31.702 31.700 -0.068 0.000 0.782 367 K N -1.374 118.974 120.400 -0.086 0.000 2.103 367 K HA -0.016 4.307 4.320 0.005 0.000 0.204 367 K C 1.949 178.543 176.600 -0.009 0.000 1.052 367 K CA 1.227 57.428 56.287 -0.143 0.000 0.945 367 K CB -1.238 31.079 32.500 -0.305 0.000 0.722 367 K HN 0.219 nan 8.250 nan 0.000 0.443 368 F N 2.371 122.355 119.950 0.058 0.000 2.146 368 F HA -0.099 4.430 4.527 0.003 0.000 0.298 368 F C 2.346 178.189 175.800 0.072 0.000 1.096 368 F CA 1.258 59.300 58.000 0.069 0.000 1.275 368 F CB -0.342 38.690 39.000 0.054 0.000 1.008 368 F HN 0.129 nan 8.300 nan 0.000 0.480 369 E N -0.601 119.756 120.200 0.262 0.000 2.085 369 E HA -0.263 4.090 4.350 0.005 0.000 0.194 369 E C 2.096 178.795 176.600 0.165 0.000 0.994 369 E CA 1.561 58.066 56.400 0.174 0.000 0.801 369 E CB -0.514 29.267 29.700 0.135 0.000 0.743 369 E HN 0.422 nan 8.360 nan 0.000 0.453 370 F N 1.676 121.650 119.950 0.041 0.000 2.102 370 F HA -0.147 4.384 4.527 0.007 0.000 0.298 370 F C 2.256 178.110 175.800 0.089 0.000 1.105 370 F CA 1.457 59.478 58.000 0.034 0.000 1.239 370 F CB -0.504 38.471 39.000 -0.042 0.000 0.991 370 F HN -0.066 nan 8.300 nan 0.000 0.474 371 A N 0.239 123.027 122.820 -0.054 0.000 1.883 371 A HA -0.167 4.156 4.320 0.005 0.000 0.217 371 A C 2.348 179.906 177.584 -0.043 0.000 1.186 371 A CA 2.195 54.173 52.037 -0.098 0.000 0.624 371 A CB -1.512 17.522 19.000 0.058 0.000 0.822 371 A HN 0.318 nan 8.150 nan 0.000 0.444 372 V N -0.130 119.804 119.914 0.034 0.000 2.332 372 V HA -0.326 3.797 4.120 0.005 0.000 0.248 372 V C 2.531 178.610 176.094 -0.025 0.000 1.055 372 V CA 2.625 64.948 62.300 0.037 0.000 1.038 372 V CB -0.663 31.201 31.823 0.069 0.000 0.651 372 V HN 0.590 nan 8.190 nan 0.000 0.450 373 K N -0.980 119.383 120.400 -0.061 0.000 2.007 373 K HA -0.102 4.221 4.320 0.005 0.000 0.206 373 K C 2.034 178.547 176.600 -0.144 0.000 1.047 373 K CA 1.594 57.831 56.287 -0.084 0.000 0.937 373 K CB -0.404 32.064 32.500 -0.054 0.000 0.718 373 K HN 0.371 nan 8.250 nan 0.000 0.438 374 F N 2.606 122.284 119.950 -0.454 0.000 2.126 374 F HA -0.230 4.300 4.527 0.005 0.000 0.299 374 F C 1.591 177.223 175.800 -0.280 0.000 1.096 374 F CA 1.450 59.159 58.000 -0.485 0.000 1.255 374 F CB -0.110 38.335 39.000 -0.924 0.000 0.997 374 F HN 0.056 nan 8.300 nan 0.000 0.479 375 N N 0.557 119.206 118.700 -0.086 0.000 2.381 375 N HA -0.092 4.651 4.740 0.005 0.000 0.182 375 N C 1.842 177.266 175.510 -0.143 0.000 1.025 375 N CA 1.025 54.025 53.050 -0.083 0.000 0.888 375 N CB -0.588 37.907 38.487 0.013 0.000 0.965 375 N HN 0.403 nan 8.380 nan 0.000 0.438 376 A N 0.511 123.239 122.820 -0.153 0.000 2.121 376 A HA 0.003 4.326 4.320 0.005 0.000 0.218 376 A C 2.090 179.560 177.584 -0.190 0.000 1.154 376 A CA 0.555 52.512 52.037 -0.134 0.000 0.679 376 A CB -0.461 18.475 19.000 -0.106 0.000 0.795 376 A HN 0.232 nan 8.150 nan 0.000 0.458 377 L N -0.917 120.119 121.223 -0.311 0.000 2.465 377 L HA -0.054 4.289 4.340 0.005 0.000 0.224 377 L C 0.212 176.888 176.870 -0.324 0.000 1.145 377 L CA 0.547 55.163 54.840 -0.372 0.000 0.834 377 L CB -0.645 41.062 42.059 -0.586 0.000 0.944 377 L HN 0.481 nan 8.230 nan 0.000 0.451 378 E N 0.764 120.821 120.200 -0.240 0.000 2.297 378 E HA -0.215 4.138 4.350 0.005 0.000 0.228 378 E C -0.353 176.187 176.600 -0.101 0.000 1.213 378 E CA 0.020 56.345 56.400 -0.126 0.000 0.712 378 E CB -1.697 27.971 29.700 -0.052 0.000 1.202 378 E HN 0.451 nan 8.360 nan 0.000 0.376 379 L N 1.082 122.191 121.223 -0.190 0.000 2.418 379 L HA 0.316 4.659 4.340 0.005 0.000 0.265 379 L C 0.867 177.731 176.870 -0.010 0.000 1.143 379 L CA -0.410 54.354 54.840 -0.127 0.000 0.809 379 L CB 0.439 42.364 42.059 -0.223 0.000 1.124 379 L HN 0.152 nan 8.230 nan 0.000 0.456 380 D N -1.448 118.963 120.400 0.019 0.000 2.449 380 D HA 0.159 4.802 4.640 0.005 0.000 0.250 380 D C 0.242 176.498 176.300 -0.073 0.000 1.050 380 D CA -0.684 53.310 54.000 -0.011 0.000 1.024 380 D CB 0.748 41.528 40.800 -0.034 0.000 1.218 380 D HN 0.348 nan 8.370 nan 0.000 0.566 381 D N -0.318 120.044 120.400 -0.065 0.000 2.172 381 D HA -0.212 4.431 4.640 0.005 0.000 0.196 381 D C 1.915 177.915 176.300 -0.499 0.000 0.999 381 D CA 2.185 56.080 54.000 -0.175 0.000 0.856 381 D CB -0.273 40.650 40.800 0.205 0.000 0.934 381 D HN 0.524 nan 8.370 nan 0.000 0.453 382 S N 0.676 115.954 115.700 -0.703 0.000 2.399 382 S HA -0.149 4.324 4.470 0.005 0.000 0.231 382 S C 1.492 175.883 174.600 -0.348 0.000 1.022 382 S CA 0.959 58.643 58.200 -0.860 0.000 0.983 382 S CB -0.022 62.622 63.200 -0.928 0.000 0.803 382 S HN 0.094 nan 8.310 nan 0.000 0.480 383 D N 2.043 122.316 120.400 -0.212 0.000 2.103 383 D HA 0.066 4.708 4.640 0.005 0.000 0.199 383 D C 2.079 178.377 176.300 -0.004 0.000 0.978 383 D CA 0.979 54.943 54.000 -0.060 0.000 0.829 383 D CB -0.450 40.345 40.800 -0.008 0.000 0.981 383 D HN 0.369 nan 8.370 nan 0.000 0.464 384 L N 1.100 122.297 121.223 -0.043 0.000 2.079 384 L HA -0.164 4.178 4.340 0.005 0.000 0.210 384 L C 2.615 179.491 176.870 0.010 0.000 1.081 384 L CA 1.049 55.932 54.840 0.072 0.000 0.752 384 L CB -0.480 41.618 42.059 0.067 0.000 0.896 384 L HN -0.034 nan 8.230 nan 0.000 0.433 385 A N 0.542 123.193 122.820 -0.282 0.000 1.908 385 A HA -0.203 4.120 4.320 0.005 0.000 0.218 385 A C 2.197 179.897 177.584 0.193 0.000 1.181 385 A CA 1.815 53.785 52.037 -0.110 0.000 0.627 385 A CB -0.660 18.274 19.000 -0.111 0.000 0.818 385 A HN 0.416 nan 8.150 nan 0.000 0.445 386 I N -2.236 118.431 120.570 0.161 0.000 2.353 386 I HA -0.134 4.038 4.170 0.005 0.000 0.248 386 I C 2.345 178.622 176.117 0.268 0.000 1.119 386 I CA 1.136 62.566 61.300 0.217 0.000 1.417 386 I CB -0.448 37.655 38.000 0.171 0.000 1.078 386 I HN 0.376 nan 8.210 nan 0.000 0.421 387 F N 2.150 122.177 119.950 0.127 0.000 2.126 387 F HA -0.219 4.310 4.527 0.005 0.000 0.299 387 F C 2.169 178.058 175.800 0.149 0.000 1.096 387 F CA 1.513 59.600 58.000 0.146 0.000 1.255 387 F CB -0.328 38.765 39.000 0.154 0.000 0.997 387 F HN -0.106 nan 8.300 nan 0.000 0.479 388 I N 0.648 121.235 120.570 0.029 0.000 2.286 388 I HA -0.216 3.957 4.170 0.005 0.000 0.248 388 I C 2.627 178.778 176.117 0.057 0.000 1.115 388 I CA 1.434 62.699 61.300 -0.058 0.000 1.392 388 I CB -1.261 36.769 38.000 0.049 0.000 1.065 388 I HN 0.210 nan 8.210 nan 0.000 0.418 389 A N -0.431 122.513 122.820 0.208 0.000 1.898 389 A HA -0.129 4.194 4.320 0.005 0.000 0.216 389 A C 2.470 180.097 177.584 0.071 0.000 1.181 389 A CA 1.681 53.825 52.037 0.178 0.000 0.620 389 A CB -1.022 18.101 19.000 0.204 0.000 0.819 389 A HN 0.221 nan 8.150 nan 0.000 0.442 390 V N 0.351 120.297 119.914 0.053 0.000 2.332 390 V HA -0.288 3.835 4.120 0.005 0.000 0.248 390 V C 2.428 178.498 176.094 -0.040 0.000 1.055 390 V CA 2.077 64.400 62.300 0.038 0.000 1.038 390 V CB -0.635 31.247 31.823 0.099 0.000 0.651 390 V HN 0.578 nan 8.190 nan 0.000 0.450 391 I N -0.423 120.040 120.570 -0.178 0.000 2.127 391 I HA -0.285 3.887 4.170 0.005 0.000 0.241 391 I C 2.298 178.379 176.117 -0.058 0.000 1.075 391 I CA 1.948 63.139 61.300 -0.180 0.000 1.334 391 I CB -0.355 37.458 38.000 -0.312 0.000 1.040 391 I HN 0.245 nan 8.210 nan 0.000 0.405 392 I N 0.381 120.932 120.570 -0.032 0.000 2.163 392 I HA -0.266 3.907 4.170 0.005 0.000 0.243 392 I C 1.216 177.382 176.117 0.081 0.000 1.085 392 I CA 1.015 62.325 61.300 0.017 0.000 1.347 392 I CB -0.246 37.733 38.000 -0.034 0.000 1.044 392 I HN 0.175 nan 8.210 nan 0.000 0.408 393 L N 1.988 123.261 121.223 0.082 0.000 2.672 393 L HA 0.135 4.478 4.340 0.005 0.000 0.238 393 L C 0.124 177.035 176.870 0.069 0.000 1.392 393 L CA 0.570 55.477 54.840 0.110 0.000 1.238 393 L CB -1.174 40.954 42.059 0.116 0.000 1.548 393 L HN 0.079 nan 8.230 nan 0.000 0.423 394 S N 0.218 115.949 115.700 0.053 0.000 2.411 394 S HA 0.297 4.770 4.470 0.005 0.000 0.294 394 S C 1.424 176.032 174.600 0.013 0.000 1.115 394 S CA -0.376 57.839 58.200 0.025 0.000 1.071 394 S CB 1.532 64.736 63.200 0.007 0.000 0.967 394 S HN 0.637 nan 8.310 nan 0.000 0.488 395 G N 1.955 110.763 108.800 0.012 0.000 2.679 395 G HA2 -0.126 3.837 3.960 0.005 0.000 0.212 395 G HA3 -0.126 3.837 3.960 0.005 0.000 0.212 395 G C 0.880 175.766 174.900 -0.022 0.000 1.137 395 G CA 0.258 45.358 45.100 0.000 0.000 0.787 395 G HN 0.785 nan 8.290 nan 0.000 0.534 396 D N -0.059 120.320 120.400 -0.035 0.000 2.342 396 D HA 0.025 4.668 4.640 0.005 0.000 0.221 396 D C 0.401 176.631 176.300 -0.117 0.000 1.101 396 D CA -0.419 53.547 54.000 -0.058 0.000 0.837 396 D CB 0.103 40.877 40.800 -0.043 0.000 0.938 396 D HN -0.063 nan 8.370 nan 0.000 0.508 397 R N 1.680 122.093 120.500 -0.145 0.000 2.537 397 R HA 0.259 4.601 4.340 0.005 0.000 0.280 397 R C -2.308 173.802 176.300 -0.317 0.000 1.058 397 R CA -1.887 54.027 56.100 -0.310 0.000 1.057 397 R CB -0.607 29.543 30.300 -0.250 0.000 0.973 397 R HN 0.093 nan 8.270 nan 0.000 0.438 398 P HA 0.025 nan 4.420 nan 0.000 0.263 398 P C 0.590 177.828 177.300 -0.105 0.000 1.195 398 P CA 0.860 63.809 63.100 -0.252 0.000 0.762 398 P CB 0.481 32.035 31.700 -0.243 0.000 0.799 399 G N 2.286 111.063 108.800 -0.038 0.000 2.157 399 G HA2 -0.245 3.718 3.960 0.005 0.000 0.248 399 G HA3 -0.245 3.718 3.960 0.005 0.000 0.248 399 G C 0.028 174.931 174.900 0.005 0.000 0.979 399 G CA -0.522 44.583 45.100 0.008 0.000 0.650 399 G HN 0.455 nan 8.290 nan 0.000 0.529 400 L N 0.532 121.745 121.223 -0.017 0.000 2.455 400 L HA 0.253 4.596 4.340 0.005 0.000 0.272 400 L C 2.112 178.977 176.870 -0.009 0.000 1.174 400 L CA -0.422 54.411 54.840 -0.011 0.000 0.869 400 L CB 0.620 42.666 42.059 -0.021 0.000 1.130 400 L HN 0.114 nan 8.230 nan 0.000 0.474 401 L N 2.280 123.498 121.223 -0.008 0.000 2.102 401 L HA 0.022 4.365 4.340 0.005 0.000 0.202 401 L C 0.825 177.687 176.870 -0.013 0.000 1.076 401 L CA 0.861 55.695 54.840 -0.010 0.000 0.761 401 L CB -0.140 41.912 42.059 -0.011 0.000 0.921 401 L HN 0.636 nan 8.230 nan 0.000 0.444 402 N N -0.497 118.193 118.700 -0.017 0.000 2.746 402 N HA 0.164 4.907 4.740 0.005 0.000 0.250 402 N C 0.522 176.023 175.510 -0.014 0.000 1.146 402 N CA -0.067 52.974 53.050 -0.016 0.000 0.828 402 N CB 1.418 39.893 38.487 -0.021 0.000 1.158 402 N HN -0.213 nan 8.380 nan 0.000 0.519 403 V N 2.443 122.351 119.914 -0.010 0.000 2.392 403 V HA -0.224 3.899 4.120 0.005 0.000 0.249 403 V C 2.488 178.581 176.094 -0.001 0.000 1.059 403 V CA 1.572 63.868 62.300 -0.006 0.000 1.051 403 V CB -0.310 31.508 31.823 -0.007 0.000 0.658 403 V HN 0.598 nan 8.190 nan 0.000 0.455 404 K N 0.558 120.958 120.400 -0.001 0.000 2.001 404 K HA -0.187 4.136 4.320 0.005 0.000 0.214 404 K C 0.023 176.626 176.600 0.005 0.000 1.050 404 K CA 2.158 58.447 56.287 0.003 0.000 0.934 404 K CB -1.263 31.238 32.500 0.001 0.000 0.718 404 K HN 0.436 nan 8.250 nan 0.000 0.443 405 P HA -0.168 nan 4.420 nan 0.000 0.218 405 P C 1.499 178.804 177.300 0.008 0.000 1.148 405 P CA 1.433 64.532 63.100 -0.001 0.000 0.822 405 P CB -0.109 31.582 31.700 -0.015 0.000 0.784 406 I N 0.283 120.859 120.570 0.009 0.000 2.202 406 I HA -0.187 3.986 4.170 0.005 0.000 0.242 406 I C 2.554 178.694 176.117 0.038 0.000 1.091 406 I CA 1.411 62.728 61.300 0.028 0.000 1.368 406 I CB -0.718 37.297 38.000 0.025 0.000 1.058 406 I HN -0.051 nan 8.210 nan 0.000 0.410 407 E N 0.828 121.045 120.200 0.028 0.000 2.110 407 E HA -0.232 4.121 4.350 0.005 0.000 0.193 407 E C 1.611 178.234 176.600 0.038 0.000 0.988 407 E CA 1.281 57.701 56.400 0.033 0.000 0.804 407 E CB -0.151 29.563 29.700 0.024 0.000 0.745 407 E HN 0.481 nan 8.360 nan 0.000 0.458 408 D N 0.708 121.126 120.400 0.031 0.000 2.144 408 D HA -0.112 4.531 4.640 0.005 0.000 0.199 408 D C 1.991 178.315 176.300 0.040 0.000 0.984 408 D CA 0.831 54.850 54.000 0.032 0.000 0.834 408 D CB -0.084 40.729 40.800 0.022 0.000 0.955 408 D HN 0.231 nan 8.370 nan 0.000 0.465 409 I N 0.504 121.101 120.570 0.046 0.000 2.286 409 I HA -0.209 3.964 4.170 0.005 0.000 0.245 409 I C 2.586 178.745 176.117 0.071 0.000 1.104 409 I CA 0.745 62.081 61.300 0.059 0.000 1.397 409 I CB -0.211 37.832 38.000 0.072 0.000 1.072 409 I HN -0.045 nan 8.210 nan 0.000 0.417 410 Q N 0.774 120.617 119.800 0.072 0.000 2.124 410 Q HA -0.294 4.049 4.340 0.005 0.000 0.202 410 Q C 1.757 177.811 176.000 0.090 0.000 0.977 410 Q CA 2.187 58.040 55.803 0.083 0.000 0.850 410 Q CB -0.038 28.745 28.738 0.075 0.000 0.901 410 Q HN 0.457 nan 8.270 nan 0.000 0.429 411 D N 0.238 120.683 120.400 0.075 0.000 2.104 411 D HA -0.221 4.422 4.640 0.005 0.000 0.194 411 D C 1.718 178.063 176.300 0.075 0.000 0.994 411 D CA 1.538 55.584 54.000 0.076 0.000 0.830 411 D CB -0.307 40.527 40.800 0.057 0.000 0.959 411 D HN 0.159 nan 8.370 nan 0.000 0.452 412 N N -0.270 118.468 118.700 0.064 0.000 2.188 412 N HA -0.088 4.655 4.740 0.005 0.000 0.184 412 N C 1.981 177.534 175.510 0.071 0.000 1.018 412 N CA 0.780 53.864 53.050 0.057 0.000 0.858 412 N CB -0.305 38.211 38.487 0.048 0.000 0.989 412 N HN 0.325 nan 8.380 nan 0.000 0.426 413 L N 0.147 121.425 121.223 0.091 0.000 2.093 413 L HA -0.088 4.255 4.340 0.005 0.000 0.208 413 L C 2.328 179.281 176.870 0.138 0.000 1.085 413 L CA 0.623 55.531 54.840 0.113 0.000 0.755 413 L CB -0.347 41.785 42.059 0.121 0.000 0.904 413 L HN 0.169 nan 8.230 nan 0.000 0.435 414 L N -0.814 120.504 121.223 0.159 0.000 2.046 414 L HA -0.240 4.103 4.340 0.005 0.000 0.208 414 L C 2.710 179.649 176.870 0.114 0.000 1.077 414 L CA 1.292 56.276 54.840 0.239 0.000 0.747 414 L CB -0.445 41.780 42.059 0.277 0.000 0.896 414 L HN 0.336 nan 8.230 nan 0.000 0.432 415 Q N -0.490 119.344 119.800 0.056 0.000 2.084 415 Q HA -0.209 4.133 4.340 0.005 0.000 0.202 415 Q C 2.413 178.382 176.000 -0.051 0.000 0.978 415 Q CA 1.620 57.408 55.803 -0.024 0.000 0.844 415 Q CB -0.225 28.514 28.738 0.002 0.000 0.898 415 Q HN 0.578 nan 8.270 nan 0.000 0.426 416 A N 0.730 123.554 122.820 0.007 0.000 1.898 416 A HA -0.165 4.158 4.320 0.005 0.000 0.216 416 A C 2.014 179.599 177.584 0.001 0.000 1.181 416 A CA 1.058 53.103 52.037 0.014 0.000 0.620 416 A CB -0.554 18.482 19.000 0.059 0.000 0.819 416 A HN 0.345 nan 8.150 nan 0.000 0.442 417 L N 0.230 121.476 121.223 0.038 0.000 2.017 417 L HA -0.142 4.200 4.340 0.005 0.000 0.208 417 L C 2.267 179.068 176.870 -0.115 0.000 1.073 417 L CA 2.730 57.611 54.840 0.069 0.000 0.745 417 L CB -0.735 41.484 42.059 0.268 0.000 0.894 417 L HN 0.618 nan 8.230 nan 0.000 0.432 418 E N -0.762 119.171 120.200 -0.444 0.000 2.038 418 E HA -0.291 4.062 4.350 0.005 0.000 0.195 418 E C 2.210 178.602 176.600 -0.348 0.000 1.000 418 E CA 1.793 57.698 56.400 -0.824 0.000 0.803 418 E CB -0.341 28.716 29.700 -1.073 0.000 0.750 418 E HN 0.421 nan 8.360 nan 0.000 0.448 419 L N 1.355 122.449 121.223 -0.215 0.000 2.017 419 L HA -0.225 4.118 4.340 0.005 0.000 0.208 419 L C 2.519 179.343 176.870 -0.077 0.000 1.073 419 L CA 2.298 57.066 54.840 -0.119 0.000 0.745 419 L CB -0.957 41.056 42.059 -0.076 0.000 0.894 419 L HN 0.226 nan 8.230 nan 0.000 0.432 420 Q N -0.308 119.457 119.800 -0.058 0.000 2.077 420 Q HA -0.215 4.128 4.340 0.005 0.000 0.206 420 Q C 2.088 178.088 176.000 0.001 0.000 0.989 420 Q CA 2.423 58.210 55.803 -0.027 0.000 0.853 420 Q CB -0.615 28.119 28.738 -0.007 0.000 0.907 420 Q HN 0.637 nan 8.270 nan 0.000 0.418 421 L N 0.031 121.263 121.223 0.015 0.000 2.093 421 L HA -0.130 4.213 4.340 0.005 0.000 0.208 421 L C 2.604 179.516 176.870 0.071 0.000 1.085 421 L CA 1.592 56.488 54.840 0.093 0.000 0.755 421 L CB -0.541 41.551 42.059 0.056 0.000 0.904 421 L HN 0.259 nan 8.230 nan 0.000 0.435 422 K N 0.793 121.188 120.400 -0.008 0.000 2.057 422 K HA -0.145 4.178 4.320 0.005 0.000 0.206 422 K C 2.105 178.696 176.600 -0.015 0.000 1.050 422 K CA 1.210 57.489 56.287 -0.013 0.000 0.935 422 K CB 0.011 32.483 32.500 -0.046 0.000 0.715 422 K HN 0.227 nan 8.250 nan 0.000 0.439 423 L N 0.497 121.701 121.223 -0.031 0.000 2.131 423 L HA -0.077 4.266 4.340 0.005 0.000 0.206 423 L C 2.164 178.984 176.870 -0.082 0.000 1.087 423 L CA 0.827 55.638 54.840 -0.048 0.000 0.767 423 L CB -0.342 41.688 42.059 -0.048 0.000 0.917 423 L HN 0.246 nan 8.230 nan 0.000 0.441 424 N N -1.083 117.556 118.700 -0.102 0.000 2.416 424 N HA -0.088 4.655 4.740 0.005 0.000 0.177 424 N C 0.528 175.727 175.510 -0.518 0.000 1.036 424 N CA 0.808 53.694 53.050 -0.272 0.000 0.901 424 N CB 0.327 38.656 38.487 -0.263 0.000 0.976 424 N HN 0.271 nan 8.380 nan 0.000 0.444 425 H N -0.743 118.294 119.070 -0.056 0.000 2.616 425 H HA 0.218 4.780 4.556 0.009 0.000 0.229 425 H C -1.779 173.524 175.328 -0.042 0.000 1.418 425 H CA -1.159 54.858 56.048 -0.052 0.000 1.248 425 H CB 1.255 30.982 29.762 -0.060 0.000 1.822 425 H HN 0.267 nan 8.280 nan 0.000 0.522 426 P HA -0.188 nan 4.420 nan 0.000 0.217 426 P C 0.906 178.215 177.300 0.015 0.000 1.151 426 P CA 1.316 64.420 63.100 0.006 0.000 0.849 426 P CB 0.598 32.287 31.700 -0.018 0.000 0.787 427 E N -0.733 119.478 120.200 0.018 0.000 2.489 427 E HA 0.080 4.433 4.350 0.005 0.000 0.193 427 E C 0.535 177.146 176.600 0.018 0.000 1.057 427 E CA 0.098 56.506 56.400 0.013 0.000 0.866 427 E CB -0.356 29.347 29.700 0.005 0.000 0.916 427 E HN 0.010 nan 8.360 nan 0.000 0.500 428 S N 0.419 116.141 115.700 0.036 0.000 2.695 428 S HA 0.206 4.679 4.470 0.005 0.000 0.275 428 S C -0.234 174.367 174.600 0.002 0.000 1.203 428 S CA -0.413 57.793 58.200 0.011 0.000 1.061 428 S CB 0.022 63.223 63.200 0.001 0.000 1.152 428 S HN 0.082 nan 8.310 nan 0.000 0.495 429 S N 3.435 119.134 115.700 -0.001 0.000 2.546 429 S HA 0.054 4.527 4.470 0.005 0.000 0.290 429 S C 0.584 175.185 174.600 0.002 0.000 1.290 429 S CA 0.301 58.503 58.200 0.004 0.000 1.069 429 S CB 0.004 63.204 63.200 0.001 0.000 0.846 429 S HN 0.802 nan 8.310 nan 0.000 0.495 430 Q N 1.420 121.234 119.800 0.024 0.000 2.461 430 Q HA -0.219 4.124 4.340 0.005 0.000 0.273 430 Q C 0.565 176.577 176.000 0.019 0.000 1.163 430 Q CA 0.666 56.491 55.803 0.038 0.000 0.929 430 Q CB -2.082 26.667 28.738 0.018 0.000 1.334 430 Q HN 0.771 nan 8.270 nan 0.000 0.499 431 L N -0.618 120.610 121.223 0.008 0.000 2.046 431 L HA -0.106 4.237 4.340 0.005 0.000 0.208 431 L C 1.873 178.746 176.870 0.005 0.000 1.077 431 L CA 2.236 57.044 54.840 -0.054 0.000 0.747 431 L CB -0.565 41.424 42.059 -0.116 0.000 0.896 431 L HN 0.354 nan 8.230 nan 0.000 0.432 432 F N 0.691 120.592 119.950 -0.081 0.000 2.043 432 F HA -0.295 4.234 4.527 0.003 0.000 0.297 432 F C 2.340 178.119 175.800 -0.034 0.000 1.121 432 F CA 1.901 59.871 58.000 -0.049 0.000 1.199 432 F CB -1.049 37.943 39.000 -0.013 0.000 0.968 432 F HN 0.167 nan 8.300 nan 0.000 0.478 433 A N 0.074 122.834 122.820 -0.100 0.000 1.933 433 A HA -0.191 4.132 4.320 0.005 0.000 0.218 433 A C 2.298 179.793 177.584 -0.149 0.000 1.175 433 A CA 1.753 53.668 52.037 -0.203 0.000 0.628 433 A CB -0.692 18.264 19.000 -0.073 0.000 0.814 433 A HN 0.477 nan 8.150 nan 0.000 0.444 434 K N -0.969 119.370 120.400 -0.102 0.000 2.097 434 K HA -0.099 4.224 4.320 0.005 0.000 0.205 434 K C 1.897 178.421 176.600 -0.127 0.000 1.050 434 K CA 1.270 57.497 56.287 -0.100 0.000 0.938 434 K CB -0.326 32.112 32.500 -0.104 0.000 0.718 434 K HN 0.417 nan 8.250 nan 0.000 0.442 435 L N 1.494 122.608 121.223 -0.181 0.000 2.027 435 L HA -0.110 4.233 4.340 0.005 0.000 0.206 435 L C 1.876 178.661 176.870 -0.142 0.000 1.074 435 L CA 1.469 56.157 54.840 -0.253 0.000 0.745 435 L CB -0.428 41.425 42.059 -0.344 0.000 0.898 435 L HN 0.086 nan 8.230 nan 0.000 0.433 436 L N -0.822 120.319 121.223 -0.137 0.000 2.131 436 L HA -0.229 4.114 4.340 0.005 0.000 0.210 436 L C 2.596 179.486 176.870 0.033 0.000 1.092 436 L CA 1.186 56.008 54.840 -0.030 0.000 0.759 436 L CB -0.675 41.257 42.059 -0.212 0.000 0.903 436 L HN 0.418 nan 8.230 nan 0.000 0.435 437 Q N -0.183 119.612 119.800 -0.007 0.000 2.224 437 Q HA -0.156 4.186 4.340 0.005 0.000 0.203 437 Q C 2.003 178.065 176.000 0.103 0.000 0.970 437 Q CA 0.760 56.582 55.803 0.032 0.000 0.865 437 Q CB -0.014 28.728 28.738 0.006 0.000 0.922 437 Q HN 0.356 nan 8.270 nan 0.000 0.445 438 K N 0.681 121.172 120.400 0.153 0.000 2.209 438 K HA -0.054 4.269 4.320 0.005 0.000 0.204 438 K C 1.788 178.575 176.600 0.311 0.000 1.048 438 K CA 0.934 57.401 56.287 0.299 0.000 0.940 438 K CB -0.192 32.570 32.500 0.437 0.000 0.729 438 K HN 0.342 nan 8.250 nan 0.000 0.451 439 M N 0.299 120.069 119.600 0.284 0.000 2.346 439 M HA -0.136 4.347 4.480 0.005 0.000 0.263 439 M C 1.648 178.017 176.300 0.114 0.000 1.064 439 M CA 1.319 56.752 55.300 0.222 0.000 1.083 439 M CB -0.456 32.262 32.600 0.196 0.000 1.399 439 M HN 0.023 nan 8.290 nan 0.000 0.435 440 T N -0.146 114.471 114.554 0.106 0.000 2.896 440 T HA -0.090 4.262 4.350 0.005 0.000 0.263 440 T C 1.334 176.066 174.700 0.052 0.000 1.050 440 T CA 0.994 63.134 62.100 0.066 0.000 1.140 440 T CB -0.188 68.716 68.868 0.060 0.000 0.877 440 T HN 0.415 nan 8.240 nan 0.000 0.457 441 D N 1.251 121.705 120.400 0.089 0.000 2.144 441 D HA -0.004 4.639 4.640 0.005 0.000 0.200 441 D C 2.148 178.366 176.300 -0.137 0.000 0.978 441 D CA 0.810 54.845 54.000 0.059 0.000 0.833 441 D CB -0.059 40.908 40.800 0.279 0.000 0.961 441 D HN 0.323 nan 8.370 nan 0.000 0.470 442 L N 0.843 121.962 121.223 -0.174 0.000 2.017 442 L HA -0.153 4.190 4.340 0.005 0.000 0.208 442 L C 2.698 179.510 176.870 -0.096 0.000 1.073 442 L CA 0.903 55.590 54.840 -0.255 0.000 0.745 442 L CB -0.299 41.676 42.059 -0.139 0.000 0.894 442 L HN -0.077 nan 8.230 nan 0.000 0.432 443 R N -0.001 120.484 120.500 -0.026 0.000 2.083 443 R HA -0.227 4.116 4.340 0.005 0.000 0.237 443 R C 2.183 178.481 176.300 -0.002 0.000 1.137 443 R CA 1.651 57.758 56.100 0.012 0.000 0.951 443 R CB -0.741 29.574 30.300 0.024 0.000 0.851 443 R HN 0.343 nan 8.270 nan 0.000 0.434 444 Q N 0.951 120.735 119.800 -0.026 0.000 2.045 444 Q HA -0.127 4.216 4.340 0.005 0.000 0.206 444 Q C 1.984 177.943 176.000 -0.067 0.000 0.991 444 Q CA 1.570 57.354 55.803 -0.032 0.000 0.851 444 Q CB -0.329 28.394 28.738 -0.026 0.000 0.911 444 Q HN 0.207 nan 8.270 nan 0.000 0.418 445 I N -0.074 120.409 120.570 -0.146 0.000 2.151 445 I HA -0.258 3.915 4.170 0.005 0.000 0.243 445 I C 2.305 178.326 176.117 -0.161 0.000 1.080 445 I CA 1.040 62.189 61.300 -0.252 0.000 1.339 445 I CB -1.408 36.285 38.000 -0.511 0.000 1.039 445 I HN 0.136 nan 8.210 nan 0.000 0.409 446 V N 0.775 120.676 119.914 -0.021 0.000 2.255 446 V HA -0.301 3.822 4.120 0.005 0.000 0.247 446 V C 2.580 178.737 176.094 0.104 0.000 1.051 446 V CA 2.440 64.819 62.300 0.131 0.000 1.018 446 V CB -1.178 30.744 31.823 0.166 0.000 0.641 446 V HN 0.438 nan 8.190 nan 0.000 0.445 447 T N -0.298 114.289 114.554 0.054 0.000 2.635 447 T HA -0.261 4.092 4.350 0.005 0.000 0.267 447 T C 1.808 176.511 174.700 0.005 0.000 1.040 447 T CA 2.012 64.133 62.100 0.036 0.000 1.156 447 T CB -0.332 68.550 68.868 0.022 0.000 0.863 447 T HN 0.606 nan 8.240 nan 0.000 0.430 448 E N -0.165 120.026 120.200 -0.015 0.000 2.058 448 E HA -0.207 4.146 4.350 0.005 0.000 0.194 448 E C 2.147 178.720 176.600 -0.045 0.000 0.997 448 E CA 1.329 57.706 56.400 -0.038 0.000 0.801 448 E CB -0.239 29.430 29.700 -0.053 0.000 0.746 448 E HN 0.589 nan 8.360 nan 0.000 0.450 449 H N 0.515 119.507 119.070 -0.130 0.000 2.319 449 H HA -0.126 4.434 4.556 0.006 0.000 0.299 449 H C 1.972 177.221 175.328 -0.132 0.000 1.092 449 H CA 1.752 57.715 56.048 -0.141 0.000 1.302 449 H CB -0.172 29.516 29.762 -0.123 0.000 1.373 449 H HN -0.054 nan 8.280 nan 0.000 0.497 450 V N 0.626 120.478 119.914 -0.105 0.000 2.343 450 V HA -0.292 3.831 4.120 0.005 0.000 0.247 450 V C 2.327 178.295 176.094 -0.210 0.000 1.051 450 V CA 2.252 64.416 62.300 -0.228 0.000 1.036 450 V CB -0.529 31.255 31.823 -0.065 0.000 0.654 450 V HN 0.556 nan 8.190 nan 0.000 0.451 451 Q N -0.908 118.813 119.800 -0.133 0.000 2.124 451 Q HA -0.211 4.132 4.340 0.005 0.000 0.202 451 Q C 2.243 178.154 176.000 -0.147 0.000 0.977 451 Q CA 1.558 57.293 55.803 -0.114 0.000 0.850 451 Q CB -0.288 28.404 28.738 -0.076 0.000 0.901 451 Q HN 0.509 nan 8.270 nan 0.000 0.429 452 L N 0.268 121.387 121.223 -0.174 0.000 2.093 452 L HA -0.121 4.222 4.340 0.005 0.000 0.208 452 L C 1.859 178.600 176.870 -0.215 0.000 1.085 452 L CA 1.360 56.096 54.840 -0.172 0.000 0.755 452 L CB -0.427 41.555 42.059 -0.128 0.000 0.904 452 L HN 0.159 nan 8.230 nan 0.000 0.435 453 L N -0.780 120.271 121.223 -0.287 0.000 2.083 453 L HA -0.194 4.149 4.340 0.005 0.000 0.209 453 L C 2.593 179.341 176.870 -0.203 0.000 1.083 453 L CA 1.511 56.193 54.840 -0.264 0.000 0.752 453 L CB -0.774 41.035 42.059 -0.416 0.000 0.899 453 L HN 0.354 nan 8.230 nan 0.000 0.433 454 Q N -1.411 118.276 119.800 -0.187 0.000 2.096 454 Q HA -0.169 4.174 4.340 0.005 0.000 0.204 454 Q C 2.273 178.192 176.000 -0.134 0.000 0.982 454 Q CA 1.749 57.471 55.803 -0.135 0.000 0.850 454 Q CB -0.236 28.436 28.738 -0.110 0.000 0.901 454 Q HN 0.337 nan 8.270 nan 0.000 0.422 455 V N 0.209 120.028 119.914 -0.158 0.000 2.295 455 V HA -0.264 3.859 4.120 0.005 0.000 0.246 455 V C 2.028 177.995 176.094 -0.211 0.000 1.049 455 V CA 1.733 63.930 62.300 -0.171 0.000 1.024 455 V CB -0.485 31.226 31.823 -0.186 0.000 0.648 455 V HN 0.396 nan 8.190 nan 0.000 0.447 456 I N -0.363 120.044 120.570 -0.272 0.000 2.208 456 I HA -0.237 3.936 4.170 0.005 0.000 0.245 456 I C 2.681 178.683 176.117 -0.192 0.000 1.097 456 I CA 1.382 62.483 61.300 -0.331 0.000 1.363 456 I CB -0.510 37.227 38.000 -0.437 0.000 1.051 456 I HN 0.229 nan 8.210 nan 0.000 0.413 457 K N 1.691 122.011 120.400 -0.133 0.000 2.113 457 K HA -0.204 4.118 4.320 0.005 0.000 0.208 457 K C 1.922 178.480 176.600 -0.070 0.000 1.047 457 K CA 1.755 57.997 56.287 -0.074 0.000 0.928 457 K CB -0.062 32.403 32.500 -0.060 0.000 0.716 457 K HN 0.365 nan 8.250 nan 0.000 0.446 458 K N -0.668 119.679 120.400 -0.089 0.000 2.211 458 K HA -0.014 4.309 4.320 0.005 0.000 0.201 458 K C 1.966 178.517 176.600 -0.082 0.000 1.052 458 K CA 1.355 57.597 56.287 -0.075 0.000 0.973 458 K CB 0.102 32.557 32.500 -0.074 0.000 0.766 458 K HN 0.299 nan 8.250 nan 0.000 0.466 459 T N -0.473 114.011 114.554 -0.117 0.000 3.014 459 T HA 0.020 4.373 4.350 0.005 0.000 0.263 459 T C 0.600 175.246 174.700 -0.091 0.000 1.078 459 T CA 0.441 62.470 62.100 -0.118 0.000 1.135 459 T CB 0.135 68.897 68.868 -0.176 0.000 0.895 459 T HN -0.070 nan 8.240 nan 0.000 0.480 460 E N 2.663 122.812 120.200 -0.086 0.000 2.546 460 E HA 0.216 4.569 4.350 0.005 0.000 0.227 460 E C 0.499 177.087 176.600 -0.020 0.000 1.009 460 E CA -0.156 56.222 56.400 -0.037 0.000 0.813 460 E CB 0.772 30.465 29.700 -0.010 0.000 1.269 460 E HN 0.593 nan 8.360 nan 0.000 0.432 461 T N -2.084 112.459 114.554 -0.018 0.000 3.160 461 T HA -0.085 4.268 4.350 0.005 0.000 0.257 461 T C 0.732 175.433 174.700 0.002 0.000 1.147 461 T CA 0.421 62.515 62.100 -0.010 0.000 1.064 461 T CB -0.052 68.808 68.868 -0.013 0.000 0.949 461 T HN 0.199 nan 8.240 nan 0.000 0.526 462 D N -0.295 120.110 120.400 0.008 0.000 2.398 462 D HA 0.176 4.819 4.640 0.005 0.000 0.210 462 D C 0.531 176.846 176.300 0.024 0.000 1.094 462 D CA -0.369 53.640 54.000 0.014 0.000 0.839 462 D CB 0.020 40.827 40.800 0.012 0.000 0.963 462 D HN 0.408 nan 8.370 nan 0.000 0.506 463 M N 1.795 121.415 119.600 0.033 0.000 2.363 463 M HA 0.290 4.772 4.480 0.005 0.000 0.343 463 M C -0.915 175.421 176.300 0.060 0.000 1.165 463 M CA -0.426 54.908 55.300 0.056 0.000 1.046 463 M CB 1.788 34.439 32.600 0.086 0.000 1.648 463 M HN -0.101 nan 8.290 nan 0.000 0.452 464 S N 5.238 120.973 115.700 0.058 0.000 2.475 464 S HA 0.602 5.075 4.470 0.005 0.000 0.298 464 S C -0.714 173.924 174.600 0.064 0.000 1.119 464 S CA -1.065 57.163 58.200 0.047 0.000 1.085 464 S CB 1.271 64.481 63.200 0.017 0.000 1.028 464 S HN 0.659 nan 8.310 nan 0.000 0.489 465 L N 3.825 125.098 121.223 0.083 0.000 2.289 465 L HA 0.344 4.686 4.340 0.005 0.000 0.285 465 L C 0.870 177.800 176.870 0.101 0.000 1.049 465 L CA -0.355 54.555 54.840 0.116 0.000 0.804 465 L CB 0.750 42.903 42.059 0.156 0.000 1.195 465 L HN 0.888 nan 8.230 nan 0.000 0.428 466 H N 5.693 124.757 119.070 -0.009 0.000 3.094 466 H HA -0.016 4.543 4.556 0.005 0.000 0.320 466 H C -1.662 173.690 175.328 0.041 0.000 1.000 466 H CA -0.837 55.209 56.048 -0.004 0.000 1.413 466 H CB 1.228 30.964 29.762 -0.044 0.000 1.405 466 H HN 0.344 nan 8.280 nan 0.000 0.586 467 P HA -0.229 nan 4.420 nan 0.000 0.216 467 P C 1.804 179.243 177.300 0.231 0.000 1.157 467 P CA 0.968 64.154 63.100 0.144 0.000 0.880 467 P CB 0.190 31.910 31.700 0.034 0.000 0.791 468 L N -0.884 120.576 121.223 0.395 0.000 2.012 468 L HA -0.170 4.173 4.340 0.005 0.000 0.210 468 L C 2.222 179.143 176.870 0.085 0.000 1.073 468 L CA 1.853 56.789 54.840 0.159 0.000 0.748 468 L CB -1.402 40.677 42.059 0.033 0.000 0.891 468 L HN -0.107 nan 8.230 nan 0.000 0.431 469 L N -1.132 120.161 121.223 0.116 0.000 2.083 469 L HA -0.246 4.097 4.340 0.005 0.000 0.209 469 L C 2.646 179.640 176.870 0.207 0.000 1.083 469 L CA 1.410 56.333 54.840 0.137 0.000 0.752 469 L CB -0.717 41.482 42.059 0.234 0.000 0.899 469 L HN 0.427 nan 8.230 nan 0.000 0.433 470 Q N -0.250 119.677 119.800 0.212 0.000 2.084 470 Q HA -0.262 4.081 4.340 0.005 0.000 0.202 470 Q C 2.150 178.225 176.000 0.125 0.000 0.978 470 Q CA 1.630 57.549 55.803 0.194 0.000 0.844 470 Q CB -0.083 28.737 28.738 0.137 0.000 0.898 470 Q HN 0.323 nan 8.270 nan 0.000 0.426 471 E N 1.095 121.341 120.200 0.077 0.000 2.110 471 E HA -0.147 4.205 4.350 0.005 0.000 0.193 471 E C 1.672 178.257 176.600 -0.024 0.000 0.988 471 E CA 1.040 57.458 56.400 0.031 0.000 0.804 471 E CB -0.185 29.531 29.700 0.026 0.000 0.745 471 E HN 0.336 nan 8.360 nan 0.000 0.458 472 I N -0.540 119.983 120.570 -0.077 0.000 2.179 472 I HA -0.286 3.887 4.170 0.005 0.000 0.242 472 I C 1.675 177.625 176.117 -0.279 0.000 1.088 472 I CA 1.291 62.460 61.300 -0.218 0.000 1.357 472 I CB -0.321 37.500 38.000 -0.299 0.000 1.051 472 I HN 0.182 nan 8.210 nan 0.000 0.409 473 Y N 0.456 120.737 120.300 -0.032 0.000 2.571 473 Y HA -0.080 4.473 4.550 0.004 0.000 0.294 473 Y C 1.591 177.462 175.900 -0.049 0.000 1.141 473 Y CA 0.336 58.403 58.100 -0.056 0.000 1.308 473 Y CB -0.080 38.367 38.460 -0.023 0.000 1.002 473 Y HN 0.027 nan 8.280 nan 0.000 0.551 474 K N 2.269 122.719 120.400 0.083 0.000 2.408 474 K HA -0.039 4.284 4.320 0.005 0.000 0.231 474 K C -0.551 176.058 176.600 0.015 0.000 1.261 474 K CA -0.216 56.102 56.287 0.053 0.000 1.193 474 K CB -0.488 32.037 32.500 0.041 0.000 1.431 474 K HN 0.183 nan 8.250 nan 0.000 0.243 475 D N 0.000 120.412 120.400 0.020 0.000 6.856 475 D HA 0.000 4.643 4.640 0.005 0.000 0.175 475 D CA 0.000 54.012 54.000 0.020 0.000 0.868 475 D CB 0.000 40.843 40.800 0.072 0.000 0.688 475 D HN 0.000 nan 8.370 nan 0.000 0.683