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 3boc_1_A DATA FIRST_RESID 224 DATA SEQUENCE ISPAQIAEAL QGRGWDAEIV TDASMAGQLV DVRPEGILKC VDGRGSDNTR DATA SEQUENCE MGGPKMPGGI YAIAHNRGVT SIEGLKQITK EVASKGHLPS VHGDHSSDML DATA SEQUENCE GCGFFKLWVT GRFDDMGYPR PQFDADQGAN AVKDAGGIIE MHHGSHTEKV DATA SEQUENCE VYINLLANKT LEPNENDQRF IVDGWAADKF GLDVPKFLIA AAATVEMLGG DATA SEQUENCE PKNAKIVVP 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 224 I HA 0.000 nan 4.170 nan 0.000 0.288 224 I C 0.000 176.133 176.117 0.027 0.000 1.063 224 I CA 0.000 61.313 61.300 0.022 0.000 1.566 224 I CB 0.000 38.013 38.000 0.022 0.000 1.214 225 S N 6.084 121.798 115.700 0.022 0.000 2.632 225 S HA 0.573 5.033 4.470 -0.016 0.000 0.271 225 S C -2.172 172.443 174.600 0.026 0.000 1.260 225 S CA -0.996 57.219 58.200 0.025 0.000 1.010 225 S CB 1.528 64.740 63.200 0.020 0.000 0.965 225 S HN 0.496 nan 8.310 nan 0.000 0.534 226 P HA -0.091 nan 4.420 nan 0.000 0.216 226 P C 1.551 178.866 177.300 0.024 0.000 1.153 226 P CA 2.080 65.201 63.100 0.034 0.000 0.858 226 P CB -0.217 31.507 31.700 0.040 0.000 0.789 227 A N -0.683 122.150 122.820 0.021 0.000 1.930 227 A HA -0.246 4.064 4.320 -0.016 0.000 0.217 227 A C 2.272 179.862 177.584 0.009 0.000 1.175 227 A CA 1.484 53.531 52.037 0.016 0.000 0.627 227 A CB -1.231 17.779 19.000 0.016 0.000 0.815 227 A HN 0.184 nan 8.150 nan 0.000 0.443 228 Q N -0.643 119.161 119.800 0.008 0.000 2.079 228 Q HA -0.088 4.242 4.340 -0.016 0.000 0.200 228 Q C 2.014 178.008 176.000 -0.010 0.000 0.974 228 Q CA 1.394 57.198 55.803 0.001 0.000 0.840 228 Q CB -0.252 28.489 28.738 0.005 0.000 0.898 228 Q HN 0.751 nan 8.270 nan 0.000 0.430 229 I N 0.282 120.846 120.570 -0.009 0.000 2.179 229 I HA -0.280 3.880 4.170 -0.016 0.000 0.242 229 I C 2.381 178.466 176.117 -0.053 0.000 1.088 229 I CA 0.995 62.276 61.300 -0.032 0.000 1.357 229 I CB -0.367 37.624 38.000 -0.015 0.000 1.051 229 I HN 0.165 nan 8.210 nan 0.000 0.409 230 A N 0.160 122.966 122.820 -0.023 0.000 1.902 230 A HA -0.268 4.042 4.320 -0.016 0.000 0.217 230 A C 2.313 179.889 177.584 -0.015 0.000 1.181 230 A CA 1.911 53.940 52.037 -0.014 0.000 0.623 230 A CB -0.648 18.360 19.000 0.014 0.000 0.818 230 A HN 0.502 nan 8.150 nan 0.000 0.443 231 E N -0.118 120.076 120.200 -0.010 0.000 2.077 231 E HA -0.135 4.205 4.350 -0.016 0.000 0.193 231 E C 2.128 178.717 176.600 -0.020 0.000 0.989 231 E CA 1.036 57.433 56.400 -0.005 0.000 0.800 231 E CB -0.251 29.448 29.700 -0.001 0.000 0.746 231 E HN 0.535 nan 8.360 nan 0.000 0.452 232 A N 0.967 123.762 122.820 -0.043 0.000 1.902 232 A HA -0.139 4.172 4.320 -0.016 0.000 0.217 232 A C 2.190 179.706 177.584 -0.113 0.000 1.181 232 A CA 1.101 53.098 52.037 -0.066 0.000 0.623 232 A CB -0.570 18.384 19.000 -0.076 0.000 0.818 232 A HN 0.299 nan 8.150 nan 0.000 0.443 233 L N -0.898 120.221 121.223 -0.173 0.000 2.072 233 L HA -0.218 4.113 4.340 -0.016 0.000 0.205 233 L C 2.850 179.692 176.870 -0.047 0.000 1.079 233 L CA 1.368 56.019 54.840 -0.316 0.000 0.752 233 L CB -0.630 41.177 42.059 -0.420 0.000 0.906 233 L HN 0.477 nan 8.230 nan 0.000 0.436 234 Q N -0.092 119.726 119.800 0.029 0.000 2.170 234 Q HA -0.143 4.187 4.340 -0.016 0.000 0.203 234 Q C 2.279 178.328 176.000 0.082 0.000 0.976 234 Q CA 1.360 57.220 55.803 0.095 0.000 0.858 234 Q CB -0.424 28.351 28.738 0.062 0.000 0.907 234 Q HN 0.610 nan 8.270 nan 0.000 0.433 235 G N 1.019 109.842 108.800 0.039 0.000 2.470 235 G HA2 -0.224 3.726 3.960 -0.016 0.000 0.220 235 G HA3 -0.224 3.726 3.960 -0.016 0.000 0.220 235 G C 1.246 176.183 174.900 0.060 0.000 1.121 235 G CA 0.166 45.288 45.100 0.036 0.000 0.766 235 G HN 0.199 nan 8.290 nan 0.000 0.553 236 R N -0.244 120.311 120.500 0.091 0.000 2.426 236 R HA 0.285 4.616 4.340 -0.016 0.000 0.263 236 R C 1.499 177.970 176.300 0.284 0.000 0.961 236 R CA 0.376 56.575 56.100 0.165 0.000 1.086 236 R CB 0.278 30.665 30.300 0.146 0.000 1.186 236 R HN 0.304 nan 8.270 nan 0.000 0.537 237 G N 0.347 109.278 108.800 0.219 0.000 2.143 237 G HA2 -0.233 3.717 3.960 -0.016 0.000 0.249 237 G HA3 -0.233 3.717 3.960 -0.016 0.000 0.249 237 G C -0.378 174.636 174.900 0.190 0.000 0.981 237 G CA -0.213 44.986 45.100 0.166 0.000 0.665 237 G HN 0.216 nan 8.290 nan 0.000 0.528 238 W N 0.852 122.145 121.300 -0.011 0.000 2.253 238 W HA 0.625 5.272 4.660 -0.021 0.000 0.348 238 W C 0.387 176.900 176.519 -0.010 0.000 1.229 238 W CA -0.707 56.631 57.345 -0.013 0.000 1.335 238 W CB 0.574 30.025 29.460 -0.015 0.000 1.165 238 W HN -0.014 nan 8.180 nan 0.000 0.631 239 D N 0.874 121.407 120.400 0.221 0.000 2.177 239 D HA 0.552 5.183 4.640 -0.016 0.000 0.247 239 D C -0.828 175.586 176.300 0.191 0.000 1.063 239 D CA -0.110 53.973 54.000 0.139 0.000 0.867 239 D CB 1.700 42.536 40.800 0.060 0.000 1.168 239 D HN 0.343 nan 8.370 nan 0.000 0.445 240 A N 2.350 125.249 122.820 0.132 0.000 2.422 240 A HA 0.485 4.795 4.320 -0.016 0.000 0.302 240 A C -0.765 176.860 177.584 0.069 0.000 1.041 240 A CA -0.692 51.411 52.037 0.110 0.000 0.708 240 A CB 2.124 21.174 19.000 0.084 0.000 1.257 240 A HN 0.549 nan 8.150 nan 0.000 0.414 241 E N 2.533 122.769 120.200 0.060 0.000 2.272 241 E HA 0.570 4.910 4.350 -0.016 0.000 0.269 241 E C -1.465 175.170 176.600 0.058 0.000 0.877 241 E CA -0.567 55.864 56.400 0.052 0.000 0.755 241 E CB 1.399 31.127 29.700 0.046 0.000 1.192 241 E HN 0.639 nan 8.360 nan 0.000 0.422 242 I N 4.747 125.350 120.570 0.055 0.000 2.342 242 I HA 0.234 4.394 4.170 -0.016 0.000 0.291 242 I C 0.087 176.245 176.117 0.068 0.000 1.010 242 I CA -0.702 60.635 61.300 0.062 0.000 1.308 242 I CB 1.171 39.200 38.000 0.049 0.000 1.400 242 I HN 0.308 nan 8.210 nan 0.000 0.488 243 V N 2.040 122.007 119.914 0.088 0.000 2.960 243 V HA 0.667 4.777 4.120 -0.016 0.000 0.315 243 V C 0.172 176.313 176.094 0.078 0.000 1.087 243 V CA -0.668 61.686 62.300 0.090 0.000 0.982 243 V CB 1.591 33.491 31.823 0.129 0.000 1.039 243 V HN 0.788 nan 8.190 nan 0.000 0.437 244 T N -0.384 114.207 114.554 0.061 0.000 2.868 244 T HA 0.234 4.575 4.350 -0.016 0.000 0.292 244 T C 0.818 175.543 174.700 0.042 0.000 1.028 244 T CA 0.389 62.516 62.100 0.045 0.000 1.059 244 T CB 1.080 69.967 68.868 0.033 0.000 0.991 244 T HN 0.985 nan 8.240 nan 0.000 0.531 245 D N 1.412 121.828 120.400 0.027 0.000 2.219 245 D HA -0.088 4.542 4.640 -0.016 0.000 0.205 245 D C 2.092 178.395 176.300 0.005 0.000 0.970 245 D CA 1.209 55.217 54.000 0.013 0.000 0.851 245 D CB -0.835 39.965 40.800 -0.000 0.000 0.943 245 D HN 0.669 nan 8.370 nan 0.000 0.488 246 A N 1.282 124.107 122.820 0.009 0.000 1.902 246 A HA -0.170 4.141 4.320 -0.016 0.000 0.217 246 A C 2.397 179.987 177.584 0.010 0.000 1.181 246 A CA 2.520 54.560 52.037 0.006 0.000 0.623 246 A CB -0.947 18.058 19.000 0.008 0.000 0.818 246 A HN 0.424 nan 8.150 nan 0.000 0.443 247 S N -0.990 114.723 115.700 0.022 0.000 2.419 247 S HA -0.100 4.361 4.470 -0.016 0.000 0.235 247 S C 1.402 176.014 174.600 0.020 0.000 1.019 247 S CA 1.586 59.803 58.200 0.030 0.000 0.982 247 S CB -0.336 62.895 63.200 0.051 0.000 0.789 247 S HN 0.363 nan 8.310 nan 0.000 0.490 248 M N 1.469 121.071 119.600 0.003 0.000 2.475 248 M HA 0.476 4.947 4.480 -0.016 0.000 0.261 248 M C 0.707 176.986 176.300 -0.035 0.000 1.177 248 M CA -0.593 54.687 55.300 -0.034 0.000 0.979 248 M CB -0.903 31.655 32.600 -0.070 0.000 1.482 248 M HN 0.389 nan 8.290 nan 0.000 0.484 249 A N 0.169 122.979 122.820 -0.017 0.000 2.498 249 A HA 0.470 4.780 4.320 -0.016 0.000 0.239 249 A C 1.450 179.022 177.584 -0.019 0.000 1.068 249 A CA 1.024 53.050 52.037 -0.017 0.000 0.766 249 A CB -0.214 18.781 19.000 -0.010 0.000 1.003 249 A HN 0.873 nan 8.150 nan 0.000 0.497 250 G N 0.660 109.449 108.800 -0.020 0.000 2.234 250 G HA2 -0.257 3.694 3.960 -0.016 0.000 0.235 250 G HA3 -0.257 3.694 3.960 -0.016 0.000 0.235 250 G C 0.741 175.626 174.900 -0.025 0.000 0.997 250 G CA 0.788 45.877 45.100 -0.017 0.000 0.623 250 G HN 0.747 nan 8.290 nan 0.000 0.514 251 Q N -0.751 119.025 119.800 -0.039 0.000 2.431 251 Q HA 0.409 4.739 4.340 -0.016 0.000 0.244 251 Q C 1.051 177.020 176.000 -0.052 0.000 0.880 251 Q CA -0.171 55.599 55.803 -0.056 0.000 0.954 251 Q CB 0.762 29.439 28.738 -0.101 0.000 1.105 251 Q HN 0.500 nan 8.270 nan 0.000 0.558 252 L N 2.499 123.694 121.223 -0.048 0.000 2.410 252 L HA 0.153 4.483 4.340 -0.016 0.000 0.273 252 L C -0.124 176.734 176.870 -0.019 0.000 1.152 252 L CA -0.481 54.339 54.840 -0.034 0.000 0.855 252 L CB 0.770 42.808 42.059 -0.035 0.000 1.129 252 L HN -0.062 nan 8.230 nan 0.000 0.463 253 V N -0.426 119.486 119.914 -0.004 0.000 2.823 253 V HA 0.497 4.608 4.120 -0.016 0.000 0.312 253 V C -0.480 175.617 176.094 0.004 0.000 1.072 253 V CA -1.094 61.207 62.300 0.001 0.000 0.937 253 V CB 2.013 33.843 31.823 0.013 0.000 1.013 253 V HN 0.547 nan 8.190 nan 0.000 0.430 254 D N 2.179 122.576 120.400 -0.006 0.000 2.399 254 D HA 0.282 4.913 4.640 -0.016 0.000 0.241 254 D C 0.085 176.400 176.300 0.026 0.000 1.133 254 D CA 0.145 54.136 54.000 -0.014 0.000 0.890 254 D CB 2.070 42.856 40.800 -0.024 0.000 1.201 254 D HN 0.510 nan 8.370 nan 0.000 0.432 255 V N 2.813 122.753 119.914 0.044 0.000 2.614 255 V HA 0.117 4.228 4.120 -0.016 0.000 0.291 255 V C 0.748 176.899 176.094 0.096 0.000 1.049 255 V CA -0.129 62.248 62.300 0.129 0.000 1.038 255 V CB 0.690 32.669 31.823 0.259 0.000 0.980 255 V HN 0.471 nan 8.190 nan 0.000 0.481 256 R N 6.056 126.619 120.500 0.104 0.000 2.494 256 R HA 0.481 4.812 4.340 -0.016 0.000 0.305 256 R C -2.286 174.058 176.300 0.074 0.000 0.959 256 R CA -1.990 54.147 56.100 0.063 0.000 0.864 256 R CB 1.407 31.734 30.300 0.044 0.000 1.159 256 R HN 0.377 nan 8.270 nan 0.000 0.446 257 P HA -0.170 nan 4.420 nan 0.000 0.220 257 P C 0.043 177.359 177.300 0.027 0.000 1.144 257 P CA 1.203 64.286 63.100 -0.027 0.000 0.800 257 P CB 0.338 31.995 31.700 -0.071 0.000 0.772 258 E N 0.001 120.222 120.200 0.036 0.000 2.482 258 E HA 0.112 4.452 4.350 -0.016 0.000 0.196 258 E C 1.415 178.051 176.600 0.061 0.000 1.047 258 E CA 0.229 56.653 56.400 0.039 0.000 0.869 258 E CB -0.818 28.898 29.700 0.027 0.000 0.836 258 E HN 0.257 nan 8.360 nan 0.000 0.520 259 G N 1.239 110.094 108.800 0.091 0.000 2.444 259 G HA2 0.423 4.373 3.960 -0.016 0.000 0.268 259 G HA3 0.423 4.373 3.960 -0.016 0.000 0.268 259 G C 0.154 175.123 174.900 0.116 0.000 1.203 259 G CA -0.740 44.419 45.100 0.098 0.000 0.835 259 G HN 0.241 nan 8.290 nan 0.000 0.543 260 I N 0.057 120.672 120.570 0.075 0.000 2.529 260 I HA 0.383 4.544 4.170 -0.016 0.000 0.284 260 I C 0.151 176.296 176.117 0.047 0.000 1.082 260 I CA -0.779 60.558 61.300 0.062 0.000 1.406 260 I CB 1.219 39.239 38.000 0.033 0.000 1.405 260 I HN 0.300 nan 8.210 nan 0.000 0.548 261 L N 7.538 128.775 121.223 0.024 0.000 2.385 261 L HA 0.330 4.660 4.340 -0.016 0.000 0.281 261 L C 0.046 176.890 176.870 -0.043 0.000 1.106 261 L CA 0.019 54.823 54.840 -0.059 0.000 0.856 261 L CB -0.119 41.864 42.059 -0.127 0.000 1.186 261 L HN 0.893 nan 8.230 nan 0.000 0.453 262 K N 3.676 124.063 120.400 -0.022 0.000 2.263 262 K HA 0.465 4.776 4.320 -0.016 0.000 0.249 262 K C -0.793 175.826 176.600 0.032 0.000 1.076 262 K CA -0.962 55.336 56.287 0.019 0.000 0.884 262 K CB 0.872 33.395 32.500 0.037 0.000 1.394 262 K HN 0.435 nan 8.250 nan 0.000 0.476 263 C N 0.932 120.287 119.300 0.091 0.000 2.649 263 C HA 0.144 4.594 4.460 -0.016 0.000 0.377 263 C C 2.052 177.094 174.990 0.087 0.000 1.321 263 C CA -0.092 58.985 59.018 0.098 0.000 2.368 263 C CB 0.197 28.063 27.740 0.209 0.000 2.597 263 C HN 0.602 nan 8.230 nan 0.000 0.678 264 V N 1.157 121.135 119.914 0.107 0.000 3.380 264 V HA 0.054 4.165 4.120 -0.016 0.000 0.268 264 V C 1.019 177.318 176.094 0.341 0.000 1.168 264 V CA 1.024 63.438 62.300 0.191 0.000 1.156 264 V CB -1.106 30.805 31.823 0.148 0.000 0.785 264 V HN 0.905 nan 8.190 nan 0.000 0.487 265 D N 2.024 122.580 120.400 0.259 0.000 2.648 265 D HA -0.011 4.619 4.640 -0.016 0.000 0.229 265 D C 1.308 177.660 176.300 0.087 0.000 1.119 265 D CA 1.328 55.450 54.000 0.203 0.000 0.850 265 D CB 1.465 42.144 40.800 -0.201 0.000 1.169 265 D HN 0.366 nan 8.370 nan 0.000 0.489 266 G N 4.150 112.916 108.800 -0.056 0.000 2.985 266 G HA2 -0.050 3.901 3.960 -0.016 0.000 0.209 266 G HA3 -0.050 3.901 3.960 -0.016 0.000 0.209 266 G C 0.899 175.761 174.900 -0.064 0.000 1.165 266 G CA -0.136 44.901 45.100 -0.104 0.000 0.776 266 G HN 0.389 nan 8.290 nan 0.000 0.541 267 R N -0.279 120.189 120.500 -0.053 0.000 2.637 267 R HA 0.448 4.779 4.340 -0.016 0.000 0.269 267 R C 0.997 177.245 176.300 -0.088 0.000 1.089 267 R CA -0.039 56.011 56.100 -0.083 0.000 1.177 267 R CB 0.503 30.704 30.300 -0.164 0.000 1.091 267 R HN 0.134 nan 8.270 nan 0.000 0.540 268 G N -0.192 108.441 108.800 -0.278 0.000 2.572 268 G HA2 0.349 4.300 3.960 -0.016 0.000 0.261 268 G HA3 0.349 4.300 3.960 -0.016 0.000 0.261 268 G C -0.407 174.065 174.900 -0.714 0.000 1.197 268 G CA -0.074 44.794 45.100 -0.386 0.000 0.870 268 G HN 0.596 nan 8.290 nan 0.000 0.548 269 S N -1.546 113.903 115.700 -0.417 0.000 2.755 269 S HA 0.384 4.844 4.470 -0.016 0.000 0.286 269 S C -0.233 174.357 174.600 -0.017 0.000 1.207 269 S CA 0.160 58.158 58.200 -0.336 0.000 0.892 269 S CB 1.429 64.156 63.200 -0.789 0.000 1.240 269 S HN 0.586 nan 8.310 nan 0.000 0.525 270 D N 0.120 120.509 120.400 -0.019 0.000 2.325 270 D HA 0.175 4.805 4.640 -0.016 0.000 0.225 270 D C 0.215 176.508 176.300 -0.012 0.000 1.096 270 D CA -0.289 53.731 54.000 0.034 0.000 0.844 270 D CB -0.828 40.019 40.800 0.080 0.000 0.925 270 D HN 0.388 nan 8.370 nan 0.000 0.513 271 N N 0.705 119.364 118.700 -0.068 0.000 2.412 271 N HA -0.023 4.708 4.740 -0.016 0.000 0.254 271 N C 0.612 176.111 175.510 -0.019 0.000 1.232 271 N CA 0.785 53.804 53.050 -0.052 0.000 0.880 271 N CB 0.834 39.270 38.487 -0.085 0.000 1.076 271 N HN 0.156 nan 8.380 nan 0.000 0.458 272 T N -0.065 114.486 114.554 -0.004 0.000 3.111 272 T HA 0.316 4.657 4.350 -0.016 0.000 0.284 272 T C 0.205 174.910 174.700 0.009 0.000 0.983 272 T CA -0.324 61.779 62.100 0.004 0.000 0.900 272 T CB -0.048 68.825 68.868 0.008 0.000 1.132 272 T HN 0.471 nan 8.240 nan 0.000 0.531 273 R N 1.618 122.124 120.500 0.010 0.000 2.587 273 R HA 0.478 4.808 4.340 -0.016 0.000 0.283 273 R C -0.190 176.127 176.300 0.027 0.000 1.472 273 R CA -0.534 55.579 56.100 0.021 0.000 1.578 273 R CB 0.624 30.940 30.300 0.026 0.000 1.130 273 R HN 0.231 nan 8.270 nan 0.000 0.602 274 M N -0.212 119.404 119.600 0.026 0.000 2.114 274 M HA 0.271 4.741 4.480 -0.016 0.000 0.293 274 M C 1.482 177.812 176.300 0.051 0.000 1.201 274 M CA 0.404 55.723 55.300 0.031 0.000 1.107 274 M CB 0.422 33.036 32.600 0.023 0.000 1.405 274 M HN 0.774 nan 8.290 nan 0.000 0.486 275 G N 0.054 108.891 108.800 0.061 0.000 2.159 275 G HA2 -0.155 3.796 3.960 -0.016 0.000 0.256 275 G HA3 -0.155 3.796 3.960 -0.016 0.000 0.256 275 G C 0.356 175.336 174.900 0.133 0.000 0.977 275 G CA 0.151 45.303 45.100 0.086 0.000 0.652 275 G HN 1.134 nan 8.290 nan 0.000 0.531 276 G N 0.079 108.951 108.800 0.120 0.000 2.477 276 G HA2 0.751 4.702 3.960 -0.016 0.000 0.304 276 G HA3 0.751 4.702 3.960 -0.016 0.000 0.304 276 G C -1.894 173.064 174.900 0.098 0.000 1.175 276 G CA -0.829 44.355 45.100 0.140 0.000 0.907 276 G HN 0.228 nan 8.290 nan 0.000 0.509 277 P HA 0.241 nan 4.420 nan 0.000 0.274 277 P C -1.031 176.227 177.300 -0.072 0.000 1.231 277 P CA -0.290 62.778 63.100 -0.053 0.000 0.790 277 P CB 1.189 32.700 31.700 -0.314 0.000 0.951 278 K N 3.090 123.460 120.400 -0.050 0.000 2.274 278 K HA 0.591 4.901 4.320 -0.016 0.000 0.262 278 K C 0.115 176.694 176.600 -0.033 0.000 0.961 278 K CA -0.308 55.969 56.287 -0.015 0.000 0.833 278 K CB 1.576 34.107 32.500 0.052 0.000 1.102 278 K HN 0.592 nan 8.250 nan 0.000 0.436 279 M N 2.477 122.048 119.600 -0.048 0.000 2.484 279 M HA 0.325 4.796 4.480 -0.016 0.000 0.289 279 M C -2.626 173.562 176.300 -0.186 0.000 1.206 279 M CA -2.154 53.120 55.300 -0.043 0.000 0.892 279 M CB 2.712 35.294 32.600 -0.030 0.000 1.712 279 M HN 0.053 nan 8.290 nan 0.000 0.462 280 P HA 0.043 nan 4.420 nan 0.000 0.260 280 P C 0.712 177.542 177.300 -0.783 0.000 1.185 280 P CA 1.329 64.035 63.100 -0.657 0.000 0.763 280 P CB 0.257 31.312 31.700 -1.076 0.000 0.776 281 G N 2.867 111.559 108.800 -0.179 0.000 2.155 281 G HA2 -0.092 3.858 3.960 -0.016 0.000 0.257 281 G HA3 -0.092 3.858 3.960 -0.016 0.000 0.257 281 G C 0.768 175.763 174.900 0.157 0.000 0.983 281 G CA 0.450 45.700 45.100 0.249 0.000 0.676 281 G HN 0.976 nan 8.290 nan 0.000 0.528 282 G N 0.093 108.901 108.800 0.014 0.000 2.556 282 G HA2 -0.236 3.715 3.960 -0.016 0.000 0.283 282 G HA3 -0.236 3.715 3.960 -0.016 0.000 0.283 282 G C 1.300 176.124 174.900 -0.126 0.000 1.177 282 G CA 1.800 46.875 45.100 -0.042 0.000 0.978 282 G HN 1.827 nan 8.290 nan 0.000 0.554 283 I N -1.972 118.491 120.570 -0.179 0.000 2.756 283 I HA 0.049 4.209 4.170 -0.016 0.000 0.262 283 I C 2.297 178.391 176.117 -0.039 0.000 1.225 283 I CA 1.760 62.947 61.300 -0.188 0.000 1.472 283 I CB -0.383 37.499 38.000 -0.198 0.000 1.094 283 I HN 0.422 nan 8.210 nan 0.000 0.454 284 Y N 2.190 122.543 120.300 0.088 0.000 2.333 284 Y HA -0.077 4.463 4.550 -0.016 0.000 0.290 284 Y C 2.849 178.763 175.900 0.024 0.000 1.144 284 Y CA 0.663 58.918 58.100 0.258 0.000 1.228 284 Y CB -0.953 37.862 38.460 0.591 0.000 0.985 284 Y HN 0.289 nan 8.280 nan 0.000 0.542 285 A N 0.072 122.835 122.820 -0.095 0.000 1.933 285 A HA -0.168 4.142 4.320 -0.016 0.000 0.218 285 A C 2.279 179.854 177.584 -0.014 0.000 1.175 285 A CA 1.738 53.623 52.037 -0.253 0.000 0.628 285 A CB -0.963 17.904 19.000 -0.222 0.000 0.814 285 A HN 0.466 nan 8.150 nan 0.000 0.444 286 I N -0.520 120.027 120.570 -0.038 0.000 2.233 286 I HA -0.214 3.947 4.170 -0.016 0.000 0.243 286 I C 2.959 179.120 176.117 0.073 0.000 1.093 286 I CA 0.954 62.229 61.300 -0.042 0.000 1.380 286 I CB -0.321 37.554 38.000 -0.209 0.000 1.067 286 I HN 0.336 nan 8.210 nan 0.000 0.413 287 A N 0.053 122.973 122.820 0.167 0.000 1.902 287 A HA -0.285 4.026 4.320 -0.016 0.000 0.217 287 A C 2.364 180.088 177.584 0.234 0.000 1.181 287 A CA 1.777 53.988 52.037 0.291 0.000 0.623 287 A CB -1.083 18.243 19.000 0.542 0.000 0.818 287 A HN 0.539 nan 8.150 nan 0.000 0.443 288 H N 0.057 119.041 119.070 -0.143 0.000 2.321 288 H HA -0.131 4.416 4.556 -0.015 0.000 0.300 288 H C 2.084 177.369 175.328 -0.072 0.000 1.087 288 H CA 1.680 57.419 56.048 -0.516 0.000 1.319 288 H CB -0.254 28.876 29.762 -1.054 0.000 1.379 288 H HN 0.578 nan 8.280 nan 0.000 0.501 289 N N 0.870 119.598 118.700 0.048 0.000 2.223 289 N HA -0.124 4.607 4.740 -0.016 0.000 0.185 289 N C 1.584 177.130 175.510 0.061 0.000 1.016 289 N CA 0.707 53.818 53.050 0.102 0.000 0.863 289 N CB -0.012 38.566 38.487 0.151 0.000 0.983 289 N HN 0.444 nan 8.380 nan 0.000 0.429 290 R N -0.603 119.941 120.500 0.073 0.000 2.300 290 R HA 0.120 4.450 4.340 -0.016 0.000 0.199 290 R C 0.995 177.341 176.300 0.078 0.000 0.920 290 R CA 0.531 56.672 56.100 0.069 0.000 1.046 290 R CB 0.212 30.565 30.300 0.088 0.000 0.984 290 R HN 0.256 nan 8.270 nan 0.000 0.493 291 G N 1.217 110.080 108.800 0.105 0.000 2.160 291 G HA2 -0.245 3.705 3.960 -0.016 0.000 0.251 291 G HA3 -0.245 3.705 3.960 -0.016 0.000 0.251 291 G C 0.061 175.086 174.900 0.210 0.000 1.008 291 G CA 0.015 45.201 45.100 0.144 0.000 0.724 291 G HN 0.146 nan 8.290 nan 0.000 0.514 292 V N 1.316 121.385 119.914 0.259 0.000 2.455 292 V HA 0.529 4.639 4.120 -0.016 0.000 0.273 292 V C 1.447 177.784 176.094 0.405 0.000 1.045 292 V CA 1.031 63.498 62.300 0.279 0.000 0.976 292 V CB 1.174 33.149 31.823 0.254 0.000 0.993 292 V HN 0.767 nan 8.190 nan 0.000 0.475 293 T N -0.538 114.202 114.554 0.309 0.000 3.043 293 T HA 0.146 4.487 4.350 -0.016 0.000 0.272 293 T C 0.664 175.560 174.700 0.327 0.000 0.990 293 T CA 0.320 62.581 62.100 0.268 0.000 0.897 293 T CB 0.275 69.202 68.868 0.099 0.000 1.111 293 T HN 0.655 nan 8.240 nan 0.000 0.529 294 S N 1.009 116.888 115.700 0.298 0.000 2.616 294 S HA 0.535 4.996 4.470 -0.016 0.000 0.277 294 S C 1.225 175.964 174.600 0.232 0.000 1.234 294 S CA -0.962 57.392 58.200 0.258 0.000 1.028 294 S CB 0.630 63.919 63.200 0.149 0.000 0.988 294 S HN 0.007 nan 8.310 nan 0.000 0.522 295 I N 1.252 121.896 120.570 0.124 0.000 2.286 295 I HA -0.140 4.021 4.170 -0.016 0.000 0.248 295 I C 2.601 178.696 176.117 -0.037 0.000 1.115 295 I CA 1.688 62.936 61.300 -0.086 0.000 1.392 295 I CB -1.248 36.705 38.000 -0.079 0.000 1.065 295 I HN 0.975 nan 8.210 nan 0.000 0.418 296 E N 0.814 121.028 120.200 0.024 0.000 2.072 296 E HA -0.163 4.178 4.350 -0.016 0.000 0.191 296 E C 2.305 178.932 176.600 0.046 0.000 0.985 296 E CA 1.253 57.669 56.400 0.026 0.000 0.801 296 E CB -0.210 29.512 29.700 0.037 0.000 0.750 296 E HN 0.448 nan 8.360 nan 0.000 0.452 297 G N 1.351 110.201 108.800 0.083 0.000 2.422 297 G HA2 -0.246 3.704 3.960 -0.016 0.000 0.218 297 G HA3 -0.246 3.704 3.960 -0.016 0.000 0.218 297 G C 1.501 176.467 174.900 0.112 0.000 1.146 297 G CA 0.759 45.925 45.100 0.110 0.000 0.769 297 G HN 0.300 nan 8.290 nan 0.000 0.547 298 L N 0.501 121.783 121.223 0.099 0.000 2.056 298 L HA 0.111 4.442 4.340 -0.016 0.000 0.207 298 L C 2.670 179.546 176.870 0.010 0.000 1.078 298 L CA 1.863 56.746 54.840 0.071 0.000 0.749 298 L CB -0.409 41.618 42.059 -0.052 0.000 0.901 298 L HN 0.116 nan 8.230 nan 0.000 0.433 299 K N -0.939 119.451 120.400 -0.016 0.000 2.097 299 K HA -0.217 4.093 4.320 -0.016 0.000 0.205 299 K C 2.122 178.729 176.600 0.012 0.000 1.050 299 K CA 1.543 57.819 56.287 -0.017 0.000 0.938 299 K CB -0.189 32.298 32.500 -0.022 0.000 0.718 299 K HN 0.487 nan 8.250 nan 0.000 0.442 300 Q N 1.036 120.854 119.800 0.031 0.000 2.124 300 Q HA -0.135 4.195 4.340 -0.016 0.000 0.202 300 Q C 1.979 178.014 176.000 0.058 0.000 0.977 300 Q CA 1.244 57.074 55.803 0.045 0.000 0.850 300 Q CB 0.033 28.804 28.738 0.055 0.000 0.901 300 Q HN 0.307 nan 8.270 nan 0.000 0.429 301 I N -0.012 120.595 120.570 0.062 0.000 2.353 301 I HA -0.228 3.933 4.170 -0.016 0.000 0.248 301 I C 2.123 178.264 176.117 0.041 0.000 1.119 301 I CA 1.087 62.425 61.300 0.063 0.000 1.417 301 I CB -0.163 37.874 38.000 0.063 0.000 1.078 301 I HN 0.235 nan 8.210 nan 0.000 0.421 302 T N 0.732 115.296 114.554 0.016 0.000 2.622 302 T HA -0.177 4.163 4.350 -0.016 0.000 0.266 302 T C 1.989 176.710 174.700 0.034 0.000 1.047 302 T CA 1.149 63.250 62.100 0.001 0.000 1.159 302 T CB -0.118 68.736 68.868 -0.023 0.000 0.863 302 T HN 0.167 nan 8.240 nan 0.000 0.422 303 K N 0.980 121.402 120.400 0.036 0.000 2.103 303 K HA -0.116 4.194 4.320 -0.016 0.000 0.207 303 K C 2.329 178.972 176.600 0.072 0.000 1.048 303 K CA 1.137 57.451 56.287 0.044 0.000 0.930 303 K CB -0.385 32.136 32.500 0.034 0.000 0.716 303 K HN 0.563 nan 8.250 nan 0.000 0.444 304 E N 0.793 121.049 120.200 0.094 0.000 2.023 304 E HA -0.175 4.165 4.350 -0.016 0.000 0.196 304 E C 2.009 178.736 176.600 0.212 0.000 1.003 304 E CA 1.510 57.995 56.400 0.141 0.000 0.809 304 E CB 0.062 29.867 29.700 0.176 0.000 0.755 304 E HN -0.042 nan 8.360 nan 0.000 0.449 305 V N 1.483 121.552 119.914 0.259 0.000 2.282 305 V HA -0.333 3.778 4.120 -0.016 0.000 0.249 305 V C 2.543 178.783 176.094 0.244 0.000 1.057 305 V CA 2.086 64.598 62.300 0.354 0.000 1.032 305 V CB -0.971 30.951 31.823 0.165 0.000 0.645 305 V HN 0.503 nan 8.190 nan 0.000 0.447 306 A N 0.457 123.360 122.820 0.138 0.000 1.972 306 A HA -0.197 4.114 4.320 -0.016 0.000 0.219 306 A C 2.444 180.066 177.584 0.063 0.000 1.169 306 A CA 2.180 54.271 52.037 0.090 0.000 0.635 306 A CB -0.647 18.387 19.000 0.056 0.000 0.810 306 A HN 0.722 nan 8.150 nan 0.000 0.446 307 S N -1.105 114.634 115.700 0.065 0.000 2.562 307 S HA 0.076 4.536 4.470 -0.016 0.000 0.221 307 S C 1.168 175.776 174.600 0.014 0.000 0.975 307 S CA 0.784 59.004 58.200 0.033 0.000 0.918 307 S CB -0.149 63.071 63.200 0.033 0.000 0.772 307 S HN 0.538 nan 8.310 nan 0.000 0.531 308 K N 0.737 121.161 120.400 0.040 0.000 2.493 308 K HA 0.340 4.651 4.320 -0.016 0.000 0.207 308 K C 0.785 177.314 176.600 -0.119 0.000 1.033 308 K CA 0.250 56.523 56.287 -0.024 0.000 1.161 308 K CB 0.247 32.717 32.500 -0.051 0.000 0.873 308 K HN 0.480 nan 8.250 nan 0.000 0.491 309 G N 1.822 110.536 108.800 -0.143 0.000 2.132 309 G HA2 -0.194 3.757 3.960 -0.016 0.000 0.234 309 G HA3 -0.194 3.757 3.960 -0.016 0.000 0.234 309 G C -0.443 174.138 174.900 -0.531 0.000 0.989 309 G CA -0.298 44.617 45.100 -0.310 0.000 0.676 309 G HN 0.423 nan 8.290 nan 0.000 0.522 310 H N -1.125 118.002 119.070 0.095 0.000 2.894 310 H HA 0.411 4.956 4.556 -0.018 0.000 0.367 310 H C -0.197 175.177 175.328 0.076 0.000 1.144 310 H CA -0.860 55.249 56.048 0.103 0.000 1.180 310 H CB 1.490 31.345 29.762 0.155 0.000 1.758 310 H HN 0.097 nan 8.280 nan 0.000 0.541 311 L N 4.902 126.231 121.223 0.176 0.000 2.315 311 L HA 0.194 4.525 4.340 -0.016 0.000 0.283 311 L C -2.000 174.918 176.870 0.081 0.000 1.089 311 L CA -1.613 53.287 54.840 0.100 0.000 0.833 311 L CB 0.963 43.062 42.059 0.066 0.000 1.170 311 L HN 0.246 nan 8.230 nan 0.000 0.442 312 P HA 0.081 nan 4.420 nan 0.000 0.271 312 P C -0.766 176.517 177.300 -0.027 0.000 1.216 312 P CA -0.094 63.006 63.100 0.001 0.000 0.771 312 P CB 1.422 33.116 31.700 -0.010 0.000 0.864 313 S N 1.808 117.474 115.700 -0.056 0.000 2.607 313 S HA 0.762 5.223 4.470 -0.016 0.000 0.273 313 S C -0.560 173.980 174.600 -0.099 0.000 1.148 313 S CA -0.658 57.511 58.200 -0.052 0.000 0.833 313 S CB 1.498 64.698 63.200 -0.001 0.000 1.130 313 S HN 0.440 nan 8.310 nan 0.000 0.470 314 V N -0.836 119.024 119.914 -0.090 0.000 3.181 314 V HA 0.988 5.098 4.120 -0.016 0.000 0.308 314 V C -0.871 175.278 176.094 0.091 0.000 1.214 314 V CA -0.766 61.469 62.300 -0.110 0.000 1.053 314 V CB 0.860 32.419 31.823 -0.440 0.000 1.069 314 V HN 1.603 nan 8.190 nan 0.000 0.441 315 H N -0.646 118.464 119.070 0.068 0.000 2.966 315 H HA 0.965 5.515 4.556 -0.011 0.000 0.330 315 H C -0.337 175.063 175.328 0.121 0.000 1.292 315 H CA -0.082 56.032 56.048 0.111 0.000 1.127 315 H CB 1.597 31.491 29.762 0.220 0.000 1.863 315 H HN 1.245 nan 8.280 nan 0.000 0.543 316 G N -0.664 108.219 108.800 0.138 0.000 3.021 316 G HA2 0.545 4.496 3.960 -0.016 0.000 0.290 316 G HA3 0.545 4.496 3.960 -0.016 0.000 0.290 316 G C -1.493 173.530 174.900 0.205 0.000 1.291 316 G CA -0.313 44.815 45.100 0.047 0.000 0.834 316 G HN 1.007 nan 8.290 nan 0.000 0.564 317 D N -3.773 116.654 120.400 0.045 0.000 2.752 317 D HA 0.285 4.916 4.640 -0.016 0.000 0.313 317 D C -0.562 175.629 176.300 -0.181 0.000 1.225 317 D CA -0.637 53.337 54.000 -0.043 0.000 0.976 317 D CB 0.507 41.354 40.800 0.078 0.000 1.443 317 D HN 0.286 nan 8.370 nan 0.000 0.515 318 H N -0.880 118.267 119.070 0.129 0.000 2.537 318 H HA 0.417 4.963 4.556 -0.017 0.000 0.295 318 H C 0.155 175.531 175.328 0.080 0.000 1.054 318 H CA 0.078 56.185 56.048 0.098 0.000 1.156 318 H CB 0.256 30.076 29.762 0.097 0.000 1.468 318 H HN 0.282 nan 8.280 nan 0.000 0.551 319 S N -1.143 114.638 115.700 0.136 0.000 2.665 319 S HA 0.069 4.529 4.470 -0.016 0.000 0.240 319 S C 1.435 176.088 174.600 0.088 0.000 1.081 319 S CA -0.145 58.119 58.200 0.107 0.000 0.887 319 S CB 0.781 64.037 63.200 0.092 0.000 0.805 319 S HN 0.114 nan 8.310 nan 0.000 0.486 320 S N 0.967 116.716 115.700 0.082 0.000 2.900 320 S HA 0.248 4.709 4.470 -0.016 0.000 0.253 320 S C -0.424 174.216 174.600 0.065 0.000 1.029 320 S CA -0.364 57.879 58.200 0.071 0.000 1.096 320 S CB 0.330 63.574 63.200 0.073 0.000 1.067 320 S HN 0.352 nan 8.310 nan 0.000 0.610 321 D N 1.469 121.908 120.400 0.065 0.000 3.608 321 D HA -0.209 4.421 4.640 -0.016 0.000 0.152 321 D C 0.773 177.095 176.300 0.038 0.000 0.971 321 D CA 1.291 55.323 54.000 0.053 0.000 1.072 321 D CB -0.732 40.106 40.800 0.063 0.000 0.507 321 D HN 0.213 nan 8.370 nan 0.000 0.520 322 M N 0.095 119.718 119.600 0.038 0.000 2.686 322 M HA 0.083 4.554 4.480 -0.016 0.000 0.246 322 M C 1.857 178.187 176.300 0.051 0.000 1.096 322 M CA 0.701 56.017 55.300 0.025 0.000 1.076 322 M CB -0.673 31.936 32.600 0.014 0.000 1.504 322 M HN 0.250 nan 8.290 nan 0.000 0.524 323 L N -0.879 120.388 121.223 0.074 0.000 2.653 323 L HA 0.171 4.501 4.340 -0.016 0.000 0.231 323 L C 1.857 178.779 176.870 0.086 0.000 1.153 323 L CA -0.285 54.618 54.840 0.105 0.000 0.933 323 L CB -0.383 41.728 42.059 0.087 0.000 1.175 323 L HN 0.281 nan 8.230 nan 0.000 0.473 324 G N -1.020 107.816 108.800 0.060 0.000 2.848 324 G HA2 -0.150 3.800 3.960 -0.016 0.000 0.208 324 G HA3 -0.150 3.800 3.960 -0.016 0.000 0.208 324 G C 0.440 175.391 174.900 0.085 0.000 1.152 324 G CA -0.083 45.067 45.100 0.084 0.000 0.789 324 G HN 0.390 nan 8.290 nan 0.000 0.531 325 C N 1.144 120.423 119.300 -0.036 0.000 2.239 325 C HA 0.654 5.104 4.460 -0.016 0.000 0.325 325 C C 2.122 177.209 174.990 0.162 0.000 1.231 325 C CA -0.214 58.768 59.018 -0.059 0.000 1.652 325 C CB 0.091 27.652 27.740 -0.299 0.000 2.284 325 C HN 0.299 nan 8.230 nan 0.000 0.499 326 G N 3.850 112.774 108.800 0.207 0.000 2.469 326 G HA2 -0.239 3.712 3.960 -0.016 0.000 0.219 326 G HA3 -0.239 3.712 3.960 -0.016 0.000 0.219 326 G C 1.161 176.129 174.900 0.112 0.000 1.150 326 G CA 1.277 46.451 45.100 0.123 0.000 0.763 326 G HN 0.814 nan 8.290 nan 0.000 0.561 327 F N 0.619 120.614 119.950 0.074 0.000 2.069 327 F HA -0.016 4.502 4.527 -0.014 0.000 0.298 327 F C 2.191 178.049 175.800 0.097 0.000 1.113 327 F CA 1.666 59.702 58.000 0.060 0.000 1.214 327 F CB -0.428 38.590 39.000 0.030 0.000 0.978 327 F HN 0.129 nan 8.300 nan 0.000 0.474 328 F N 1.337 121.323 119.950 0.060 0.000 2.171 328 F HA -0.145 4.372 4.527 -0.017 0.000 0.300 328 F C 2.498 178.223 175.800 -0.125 0.000 1.090 328 F CA 2.101 60.054 58.000 -0.078 0.000 1.293 328 F CB -0.654 38.339 39.000 -0.013 0.000 1.013 328 F HN -0.006 nan 8.300 nan 0.000 0.486 329 K N 0.394 120.728 120.400 -0.109 0.000 2.032 329 K HA -0.181 4.130 4.320 -0.016 0.000 0.209 329 K C 2.104 178.544 176.600 -0.266 0.000 1.048 329 K CA 1.893 58.081 56.287 -0.164 0.000 0.927 329 K CB -0.378 32.103 32.500 -0.032 0.000 0.712 329 K HN 0.382 nan 8.250 nan 0.000 0.441 330 L N -0.413 120.662 121.223 -0.247 0.000 2.046 330 L HA -0.194 4.136 4.340 -0.016 0.000 0.208 330 L C 2.446 179.182 176.870 -0.223 0.000 1.077 330 L CA 1.146 55.816 54.840 -0.283 0.000 0.747 330 L CB -0.529 41.306 42.059 -0.373 0.000 0.896 330 L HN 0.431 nan 8.230 nan 0.000 0.432 331 W N -0.177 120.798 121.300 -0.541 0.000 2.379 331 W HA -0.137 4.514 4.660 -0.016 0.000 0.307 331 W C 2.410 178.579 176.519 -0.583 0.000 1.200 331 W CA 1.187 58.229 57.345 -0.505 0.000 1.297 331 W CB -0.614 28.323 29.460 -0.872 0.000 1.140 331 W HN -0.132 nan 8.180 nan 0.000 0.507 332 V N 1.312 120.715 119.914 -0.851 0.000 2.626 332 V HA -0.195 3.915 4.120 -0.016 0.000 0.252 332 V C 2.140 177.982 176.094 -0.420 0.000 1.067 332 V CA 2.670 64.484 62.300 -0.810 0.000 1.081 332 V CB -0.886 30.424 31.823 -0.856 0.000 0.686 332 V HN 0.370 nan 8.190 nan 0.000 0.468 333 T N -2.890 111.478 114.554 -0.310 0.000 3.129 333 T HA 0.280 4.620 4.350 -0.016 0.000 0.251 333 T C 1.433 176.041 174.700 -0.153 0.000 1.117 333 T CA 0.668 62.649 62.100 -0.198 0.000 1.034 333 T CB 0.267 69.036 68.868 -0.165 0.000 0.968 333 T HN 1.173 nan 8.240 nan 0.000 0.526 334 G N 2.136 110.856 108.800 -0.134 0.000 2.147 334 G HA2 -0.270 3.680 3.960 -0.016 0.000 0.244 334 G HA3 -0.270 3.680 3.960 -0.016 0.000 0.244 334 G C 0.980 175.851 174.900 -0.049 0.000 1.005 334 G CA 0.040 45.110 45.100 -0.051 0.000 0.713 334 G HN 0.438 nan 8.290 nan 0.000 0.515 335 R N -0.754 119.659 120.500 -0.146 0.000 2.316 335 R HA 0.150 4.481 4.340 -0.016 0.000 0.202 335 R C 1.324 177.417 176.300 -0.344 0.000 1.029 335 R CA 0.632 56.563 56.100 -0.281 0.000 1.018 335 R CB -0.365 29.674 30.300 -0.436 0.000 0.888 335 R HN 0.518 nan 8.270 nan 0.000 0.471 336 F N 0.014 119.966 119.950 0.003 0.000 2.664 336 F HA 0.138 4.654 4.527 -0.017 0.000 0.303 336 F C 1.403 177.308 175.800 0.175 0.000 1.092 336 F CA -0.446 57.606 58.000 0.086 0.000 1.305 336 F CB 0.238 39.257 39.000 0.032 0.000 1.054 336 F HN -0.147 nan 8.300 nan 0.000 0.565 337 D N 0.698 121.229 120.400 0.218 0.000 2.116 337 D HA -0.194 4.437 4.640 -0.016 0.000 0.193 337 D C 1.618 177.994 176.300 0.126 0.000 0.998 337 D CA 1.589 55.682 54.000 0.154 0.000 0.836 337 D CB -0.133 40.706 40.800 0.065 0.000 0.951 337 D HN 0.197 nan 8.370 nan 0.000 0.449 338 D N -0.654 119.803 120.400 0.095 0.000 2.371 338 D HA -0.028 4.603 4.640 -0.016 0.000 0.221 338 D C 1.331 177.685 176.300 0.090 0.000 0.986 338 D CA 0.333 54.373 54.000 0.066 0.000 0.899 338 D CB 0.019 40.838 40.800 0.032 0.000 0.902 338 D HN 0.346 nan 8.370 nan 0.000 0.530 339 M N -1.003 118.704 119.600 0.178 0.000 2.383 339 M HA 0.197 4.667 4.480 -0.016 0.000 0.247 339 M C 1.005 177.321 176.300 0.026 0.000 1.117 339 M CA 0.044 55.456 55.300 0.187 0.000 0.995 339 M CB 1.107 33.963 32.600 0.427 0.000 1.480 339 M HN 0.002 nan 8.290 nan 0.000 0.485 340 G N 0.263 109.075 108.800 0.019 0.000 2.143 340 G HA2 -0.273 3.678 3.960 -0.016 0.000 0.249 340 G HA3 -0.273 3.678 3.960 -0.016 0.000 0.249 340 G C -0.347 174.445 174.900 -0.180 0.000 0.981 340 G CA -0.312 44.724 45.100 -0.106 0.000 0.665 340 G HN 0.463 nan 8.290 nan 0.000 0.528 341 Y N 1.732 122.040 120.300 0.013 0.000 2.304 341 Y HA 0.501 5.042 4.550 -0.015 0.000 0.328 341 Y C -0.989 174.972 175.900 0.101 0.000 1.123 341 Y CA -1.634 56.459 58.100 -0.011 0.000 1.218 341 Y CB 1.065 39.461 38.460 -0.107 0.000 1.207 341 Y HN 0.068 nan 8.280 nan 0.000 0.495 342 P HA 0.295 nan 4.420 nan 0.000 0.278 342 P C -0.907 176.561 177.300 0.279 0.000 1.258 342 P CA -0.658 62.557 63.100 0.192 0.000 0.811 342 P CB 1.259 33.040 31.700 0.135 0.000 1.063 343 R N 0.928 121.457 120.500 0.049 0.000 2.500 343 R HA 0.415 4.746 4.340 -0.016 0.000 0.277 343 R C -1.921 174.078 176.300 -0.502 0.000 1.026 343 R CA -1.878 54.080 56.100 -0.238 0.000 1.058 343 R CB 0.186 30.332 30.300 -0.256 0.000 1.078 343 R HN 0.457 nan 8.270 nan 0.000 0.509 344 P HA -0.006 nan 4.420 nan 0.000 0.271 344 P C -0.742 176.086 177.300 -0.786 0.000 1.216 344 P CA 0.039 62.365 63.100 -1.289 0.000 0.776 344 P CB 0.639 31.025 31.700 -2.189 0.000 0.881 345 Q N 1.642 121.174 119.800 -0.447 0.000 2.225 345 Q HA 0.206 4.537 4.340 -0.016 0.000 0.222 345 Q C -0.256 175.755 176.000 0.018 0.000 0.887 345 Q CA 0.134 55.858 55.803 -0.132 0.000 0.958 345 Q CB -0.575 28.186 28.738 0.039 0.000 1.058 345 Q HN 0.521 nan 8.270 nan 0.000 0.459 346 F N -2.447 117.458 119.950 -0.075 0.000 2.662 346 F HA 0.512 5.029 4.527 -0.017 0.000 0.312 346 F C -0.833 174.982 175.800 0.026 0.000 1.113 346 F CA -1.923 56.063 58.000 -0.022 0.000 0.951 346 F CB 0.790 39.787 39.000 -0.006 0.000 1.344 346 F HN -0.156 nan 8.300 nan 0.000 0.462 347 D N 0.826 121.385 120.400 0.265 0.000 2.478 347 D HA 0.566 5.197 4.640 -0.016 0.000 0.263 347 D C 0.996 177.465 176.300 0.282 0.000 1.153 347 D CA -0.294 53.841 54.000 0.226 0.000 1.038 347 D CB 0.823 41.696 40.800 0.122 0.000 1.120 347 D HN 0.786 nan 8.370 nan 0.000 0.564 348 A N -0.145 122.812 122.820 0.228 0.000 1.902 348 A HA -0.184 4.126 4.320 -0.016 0.000 0.217 348 A C 1.635 179.191 177.584 -0.047 0.000 1.181 348 A CA 1.649 53.643 52.037 -0.072 0.000 0.623 348 A CB -0.775 18.274 19.000 0.080 0.000 0.818 348 A HN 0.606 nan 8.150 nan 0.000 0.443 349 D N -0.401 120.014 120.400 0.025 0.000 2.117 349 D HA -0.140 4.490 4.640 -0.016 0.000 0.198 349 D C 2.173 178.473 176.300 0.000 0.000 0.982 349 D CA 1.427 55.434 54.000 0.012 0.000 0.828 349 D CB -0.411 40.405 40.800 0.026 0.000 0.967 349 D HN 0.627 nan 8.370 nan 0.000 0.464 350 Q N 0.300 120.119 119.800 0.032 0.000 2.124 350 Q HA -0.064 4.266 4.340 -0.016 0.000 0.202 350 Q C 2.308 178.246 176.000 -0.103 0.000 0.977 350 Q CA 1.323 57.129 55.803 0.004 0.000 0.850 350 Q CB -0.267 28.516 28.738 0.076 0.000 0.901 350 Q HN 0.264 nan 8.270 nan 0.000 0.429 351 G N 0.872 109.614 108.800 -0.096 0.000 2.421 351 G HA2 -0.248 3.702 3.960 -0.016 0.000 0.216 351 G HA3 -0.248 3.702 3.960 -0.016 0.000 0.216 351 G C 1.518 176.315 174.900 -0.172 0.000 1.171 351 G CA 0.872 45.792 45.100 -0.300 0.000 0.775 351 G HN 0.422 nan 8.290 nan 0.000 0.543 352 A N 1.191 123.952 122.820 -0.097 0.000 1.933 352 A HA -0.113 4.198 4.320 -0.016 0.000 0.218 352 A C 2.289 179.824 177.584 -0.083 0.000 1.175 352 A CA 1.906 53.890 52.037 -0.088 0.000 0.628 352 A CB -0.461 18.508 19.000 -0.053 0.000 0.814 352 A HN 0.355 nan 8.150 nan 0.000 0.444 353 N N 0.439 119.096 118.700 -0.073 0.000 2.120 353 N HA -0.119 4.611 4.740 -0.016 0.000 0.188 353 N C 1.922 177.386 175.510 -0.077 0.000 1.024 353 N CA 1.564 54.578 53.050 -0.059 0.000 0.852 353 N CB -0.556 37.905 38.487 -0.043 0.000 1.003 353 N HN 0.478 nan 8.380 nan 0.000 0.424 354 A N 0.796 123.545 122.820 -0.118 0.000 1.902 354 A HA -0.066 4.245 4.320 -0.016 0.000 0.217 354 A C 2.554 180.071 177.584 -0.111 0.000 1.181 354 A CA 1.219 53.179 52.037 -0.128 0.000 0.623 354 A CB -0.736 18.139 19.000 -0.208 0.000 0.818 354 A HN 0.104 nan 8.150 nan 0.000 0.443 355 V N 0.204 120.040 119.914 -0.130 0.000 2.307 355 V HA -0.252 3.858 4.120 -0.016 0.000 0.245 355 V C 2.548 178.598 176.094 -0.074 0.000 1.045 355 V CA 2.365 64.597 62.300 -0.114 0.000 1.024 355 V CB -0.604 31.123 31.823 -0.160 0.000 0.651 355 V HN 0.696 nan 8.190 nan 0.000 0.449 356 K N -0.186 120.176 120.400 -0.065 0.000 2.097 356 K HA -0.223 4.087 4.320 -0.016 0.000 0.206 356 K C 1.789 178.370 176.600 -0.032 0.000 1.049 356 K CA 1.820 58.083 56.287 -0.040 0.000 0.933 356 K CB -0.196 32.286 32.500 -0.031 0.000 0.717 356 K HN 0.408 nan 8.250 nan 0.000 0.442 357 D N 0.238 120.615 120.400 -0.038 0.000 2.178 357 D HA -0.098 4.533 4.640 -0.016 0.000 0.202 357 D C 1.358 177.644 176.300 -0.024 0.000 0.974 357 D CA 1.147 55.130 54.000 -0.029 0.000 0.841 357 D CB 0.010 40.790 40.800 -0.033 0.000 0.953 357 D HN 0.345 nan 8.370 nan 0.000 0.478 358 A N -0.613 122.189 122.820 -0.030 0.000 2.238 358 A HA 0.431 4.742 4.320 -0.016 0.000 0.208 358 A C 1.684 179.261 177.584 -0.012 0.000 1.177 358 A CA 1.022 53.047 52.037 -0.020 0.000 0.804 358 A CB -0.127 18.858 19.000 -0.025 0.000 0.823 358 A HN 0.244 nan 8.150 nan 0.000 0.482 359 G N -2.097 106.695 108.800 -0.014 0.000 2.176 359 G HA2 -0.026 3.925 3.960 -0.016 0.000 0.232 359 G HA3 -0.026 3.925 3.960 -0.016 0.000 0.232 359 G C 0.713 175.609 174.900 -0.007 0.000 0.986 359 G CA 0.150 45.246 45.100 -0.006 0.000 0.643 359 G HN 1.319 nan 8.290 nan 0.000 0.522 360 G N -0.554 108.235 108.800 -0.019 0.000 2.616 360 G HA2 0.557 4.507 3.960 -0.016 0.000 0.268 360 G HA3 0.557 4.507 3.960 -0.016 0.000 0.268 360 G C -0.000 174.889 174.900 -0.019 0.000 1.213 360 G CA -0.485 44.601 45.100 -0.023 0.000 0.926 360 G HN 0.361 nan 8.290 nan 0.000 0.523 361 I N 0.726 121.288 120.570 -0.014 0.000 2.377 361 I HA 0.267 4.427 4.170 -0.016 0.000 0.293 361 I C -0.381 175.733 176.117 -0.005 0.000 0.987 361 I CA -1.032 60.266 61.300 -0.004 0.000 1.185 361 I CB 1.518 39.522 38.000 0.007 0.000 1.341 361 I HN 0.111 nan 8.210 nan 0.000 0.455 362 I N 5.350 125.923 120.570 0.005 0.000 2.307 362 I HA 0.269 4.430 4.170 -0.016 0.000 0.289 362 I C 0.583 176.727 176.117 0.045 0.000 1.021 362 I CA -0.480 60.832 61.300 0.019 0.000 1.224 362 I CB 0.568 38.575 38.000 0.012 0.000 1.376 362 I HN 0.633 nan 8.210 nan 0.000 0.470 363 E N 6.974 127.223 120.200 0.080 0.000 2.283 363 E HA 0.478 4.818 4.350 -0.016 0.000 0.271 363 E C -1.146 175.525 176.600 0.118 0.000 1.031 363 E CA -0.631 55.811 56.400 0.070 0.000 0.868 363 E CB 1.134 30.863 29.700 0.049 0.000 1.094 363 E HN 0.311 nan 8.360 nan 0.000 0.401 364 M N 3.288 122.906 119.600 0.029 0.000 2.151 364 M HA 0.260 4.731 4.480 -0.016 0.000 0.290 364 M C -1.268 174.990 176.300 -0.070 0.000 0.965 364 M CA -0.686 54.613 55.300 -0.002 0.000 0.930 364 M CB 1.155 33.676 32.600 -0.131 0.000 1.560 364 M HN 0.586 nan 8.290 nan 0.000 0.438 365 H N 1.396 120.413 119.070 -0.088 0.000 2.508 365 H HA 0.566 5.111 4.556 -0.018 0.000 0.358 365 H C -0.244 175.038 175.328 -0.077 0.000 1.212 365 H CA 0.298 56.257 56.048 -0.149 0.000 1.356 365 H CB 0.763 30.413 29.762 -0.186 0.000 1.525 365 H HN 0.618 nan 8.280 nan 0.000 0.578 366 H N -1.476 117.660 119.070 0.110 0.000 2.865 366 H HA 0.647 5.193 4.556 -0.018 0.000 0.372 366 H C 0.467 175.826 175.328 0.051 0.000 1.173 366 H CA -0.913 55.207 56.048 0.119 0.000 1.147 366 H CB 1.011 30.862 29.762 0.149 0.000 1.805 366 H HN 0.924 nan 8.280 nan 0.000 0.553 367 G N 0.246 109.170 108.800 0.205 0.000 2.693 367 G HA2 -0.051 3.899 3.960 -0.016 0.000 0.226 367 G HA3 -0.051 3.899 3.960 -0.016 0.000 0.226 367 G C -0.779 174.117 174.900 -0.006 0.000 1.354 367 G CA -0.297 44.867 45.100 0.107 0.000 0.873 367 G HN 0.933 nan 8.290 nan 0.000 0.562 368 S N -0.060 115.628 115.700 -0.020 0.000 2.638 368 S HA 0.658 5.118 4.470 -0.016 0.000 0.298 368 S C -0.242 174.308 174.600 -0.084 0.000 1.111 368 S CA -0.788 57.388 58.200 -0.040 0.000 1.027 368 S CB 1.298 64.513 63.200 0.026 0.000 1.064 368 S HN 0.648 nan 8.310 nan 0.000 0.525 369 H N 2.227 121.296 119.070 -0.002 0.000 2.767 369 H HA 0.256 4.802 4.556 -0.017 0.000 0.316 369 H C 0.575 175.871 175.328 -0.053 0.000 1.059 369 H CA 0.486 56.509 56.048 -0.042 0.000 1.461 369 H CB 0.602 30.362 29.762 -0.004 0.000 1.475 369 H HN 0.786 nan 8.280 nan 0.000 0.531 370 T N -0.105 114.462 114.554 0.022 0.000 3.399 370 T HA 0.108 4.448 4.350 -0.016 0.000 0.305 370 T C 0.142 174.799 174.700 -0.072 0.000 0.983 370 T CA -0.737 61.355 62.100 -0.014 0.000 0.967 370 T CB 0.088 68.950 68.868 -0.010 0.000 1.186 370 T HN 0.297 nan 8.240 nan 0.000 0.504 371 E N 1.996 122.091 120.200 -0.174 0.000 2.529 371 E HA 0.149 4.490 4.350 -0.016 0.000 0.259 371 E C 0.866 177.393 176.600 -0.121 0.000 0.966 371 E CA 0.291 56.520 56.400 -0.287 0.000 0.937 371 E CB 0.704 29.886 29.700 -0.864 0.000 0.923 371 E HN 0.444 nan 8.360 nan 0.000 0.468 372 K N 1.300 121.659 120.400 -0.068 0.000 2.367 372 K HA 0.244 4.554 4.320 -0.016 0.000 0.195 372 K C -0.022 176.565 176.600 -0.022 0.000 1.060 372 K CA 0.005 56.274 56.287 -0.029 0.000 1.022 372 K CB 1.048 33.540 32.500 -0.013 0.000 0.894 372 K HN 0.276 nan 8.250 nan 0.000 0.540 373 V N 0.080 119.988 119.914 -0.010 0.000 3.282 373 V HA 0.345 4.456 4.120 -0.016 0.000 0.295 373 V C -1.959 174.158 176.094 0.039 0.000 1.451 373 V CA -0.907 61.370 62.300 -0.038 0.000 1.062 373 V CB 2.410 34.132 31.823 -0.167 0.000 1.128 373 V HN -0.245 nan 8.190 nan 0.000 0.456 374 V N 3.772 123.707 119.914 0.035 0.000 2.448 374 V HA 0.563 4.673 4.120 -0.016 0.000 0.295 374 V C -1.344 174.728 176.094 -0.037 0.000 1.025 374 V CA -0.538 61.866 62.300 0.172 0.000 0.859 374 V CB 1.595 33.626 31.823 0.347 0.000 0.988 374 V HN 0.773 nan 8.190 nan 0.000 0.431 375 Y N 4.395 124.807 120.300 0.186 0.000 2.331 375 Y HA 0.590 5.151 4.550 0.019 0.000 0.338 375 Y C 0.263 176.240 175.900 0.129 0.000 0.992 375 Y CA -0.679 57.505 58.100 0.141 0.000 1.121 375 Y CB 1.707 40.240 38.460 0.122 0.000 1.184 375 Y HN 0.457 nan 8.280 nan 0.000 0.469 376 I N 4.047 124.766 120.570 0.248 0.000 2.337 376 I HA 0.172 4.332 4.170 -0.016 0.000 0.285 376 I C -0.454 175.792 176.117 0.216 0.000 1.041 376 I CA -0.638 60.771 61.300 0.181 0.000 1.199 376 I CB 0.734 38.793 38.000 0.098 0.000 1.370 376 I HN 0.559 nan 8.210 nan 0.000 0.470 377 N N 6.912 125.755 118.700 0.239 0.000 2.422 377 N HA 0.296 5.026 4.740 -0.016 0.000 0.264 377 N C 0.184 175.902 175.510 0.347 0.000 1.063 377 N CA -0.181 53.028 53.050 0.266 0.000 0.959 377 N CB 1.044 39.702 38.487 0.284 0.000 1.087 377 N HN 0.551 nan 8.380 nan 0.000 0.483 378 L N 2.412 123.798 121.223 0.271 0.000 2.693 378 L HA 0.290 4.621 4.340 -0.016 0.000 0.235 378 L C -0.067 176.915 176.870 0.187 0.000 1.127 378 L CA -0.268 54.738 54.840 0.277 0.000 0.914 378 L CB 0.047 42.203 42.059 0.163 0.000 1.193 378 L HN 0.408 nan 8.230 nan 0.000 0.502 379 L N 1.809 123.079 121.223 0.077 0.000 2.407 379 L HA 0.223 4.553 4.340 -0.016 0.000 0.282 379 L C 0.982 177.480 176.870 -0.621 0.000 1.110 379 L CA 0.214 54.961 54.840 -0.156 0.000 0.863 379 L CB 0.572 42.563 42.059 -0.113 0.000 1.207 379 L HN 0.056 nan 8.230 nan 0.000 0.454 380 A N 4.275 126.740 122.820 -0.592 0.000 2.567 380 A HA 0.055 4.366 4.320 -0.016 0.000 0.240 380 A C 1.024 177.921 177.584 -1.145 0.000 1.053 380 A CA 0.064 51.516 52.037 -0.975 0.000 0.755 380 A CB -0.270 18.509 19.000 -0.368 0.000 0.978 380 A HN 0.902 nan 8.150 nan 0.000 0.507 381 N N -0.033 117.538 118.700 -1.882 0.000 2.714 381 N HA -0.132 4.599 4.740 -0.016 0.000 0.250 381 N C -0.439 174.779 175.510 -0.487 0.000 1.117 381 N CA 1.724 54.200 53.050 -0.957 0.000 0.719 381 N CB -0.866 37.359 38.487 -0.436 0.000 1.081 381 N HN 0.761 nan 8.380 nan 0.000 0.557 382 K N -0.447 119.659 120.400 -0.489 0.000 2.444 382 K HA 0.723 5.033 4.320 -0.016 0.000 0.252 382 K C 0.130 176.817 176.600 0.144 0.000 0.993 382 K CA -0.403 55.814 56.287 -0.118 0.000 0.847 382 K CB 2.702 35.121 32.500 -0.136 0.000 1.340 382 K HN 0.050 nan 8.250 nan 0.000 0.446 383 T N -0.021 114.619 114.554 0.143 0.000 2.769 383 T HA 0.612 4.952 4.350 -0.016 0.000 0.306 383 T C -1.702 173.053 174.700 0.092 0.000 1.400 383 T CA -0.649 61.568 62.100 0.195 0.000 1.007 383 T CB 0.986 69.984 68.868 0.217 0.000 1.392 383 T HN 0.357 nan 8.240 nan 0.000 0.500 384 L N 2.457 123.726 121.223 0.076 0.000 2.346 384 L HA 0.653 4.984 4.340 -0.016 0.000 0.274 384 L C 0.004 176.893 176.870 0.032 0.000 1.007 384 L CA -1.031 53.815 54.840 0.009 0.000 0.818 384 L CB 1.829 43.855 42.059 -0.056 0.000 1.284 384 L HN 0.585 nan 8.230 nan 0.000 0.424 385 E N 1.856 122.063 120.200 0.012 0.000 2.227 385 E HA 0.441 4.782 4.350 -0.016 0.000 0.268 385 E C -2.392 174.218 176.600 0.018 0.000 0.990 385 E CA -1.967 54.445 56.400 0.021 0.000 0.856 385 E CB 0.938 30.646 29.700 0.013 0.000 1.159 385 E HN 0.262 nan 8.360 nan 0.000 0.401 386 P HA 0.081 nan 4.420 nan 0.000 0.269 386 P C -0.312 176.990 177.300 0.003 0.000 1.209 386 P CA -0.019 63.089 63.100 0.012 0.000 0.776 386 P CB 0.415 32.114 31.700 -0.001 0.000 0.876 387 N N 1.879 120.581 118.700 0.003 0.000 2.664 387 N HA 0.025 4.755 4.740 -0.016 0.000 0.257 387 N C 0.795 176.304 175.510 -0.002 0.000 1.108 387 N CA -0.377 52.676 53.050 0.005 0.000 0.822 387 N CB 0.695 39.190 38.487 0.013 0.000 1.199 387 N HN 0.417 nan 8.380 nan 0.000 0.529 388 E N 1.562 121.760 120.200 -0.003 0.000 2.331 388 E HA -0.158 4.183 4.350 -0.016 0.000 0.199 388 E C 0.009 176.612 176.600 0.006 0.000 1.008 388 E CA 1.236 57.632 56.400 -0.007 0.000 0.843 388 E CB -0.160 29.547 29.700 0.012 0.000 0.761 388 E HN 0.538 nan 8.360 nan 0.000 0.507 389 N N 0.148 118.855 118.700 0.012 0.000 2.299 389 N HA 0.002 4.732 4.740 -0.016 0.000 0.187 389 N C -0.383 175.133 175.510 0.010 0.000 1.099 389 N CA 0.415 53.473 53.050 0.014 0.000 0.867 389 N CB 0.618 39.115 38.487 0.017 0.000 0.974 389 N HN 0.017 nan 8.380 nan 0.000 0.477 390 D N 0.876 121.281 120.400 0.009 0.000 2.934 390 D HA 0.041 4.672 4.640 -0.016 0.000 0.249 390 D C -0.990 175.317 176.300 0.012 0.000 1.293 390 D CA -0.267 53.741 54.000 0.014 0.000 0.812 390 D CB 0.005 40.820 40.800 0.026 0.000 1.439 390 D HN 0.025 nan 8.370 nan 0.000 0.555 391 Q N 1.636 121.428 119.800 -0.014 0.000 2.421 391 Q HA 0.370 4.700 4.340 -0.016 0.000 0.255 391 Q C 0.530 176.501 176.000 -0.048 0.000 1.013 391 Q CA -0.051 55.725 55.803 -0.046 0.000 0.895 391 Q CB 1.371 30.051 28.738 -0.096 0.000 1.271 391 Q HN 0.383 nan 8.270 nan 0.000 0.460 392 R N 0.592 121.057 120.500 -0.058 0.000 2.692 392 R HA 0.394 4.724 4.340 -0.016 0.000 0.269 392 R C -1.775 174.498 176.300 -0.045 0.000 1.030 392 R CA -0.711 55.384 56.100 -0.008 0.000 0.882 392 R CB 0.372 30.812 30.300 0.233 0.000 1.250 392 R HN 0.392 nan 8.270 nan 0.000 0.465 393 F N 1.375 121.406 119.950 0.135 0.000 2.394 393 F HA 0.492 5.012 4.527 -0.013 0.000 0.340 393 F C 0.455 176.354 175.800 0.165 0.000 1.105 393 F CA -0.736 57.337 58.000 0.122 0.000 1.124 393 F CB 1.038 40.097 39.000 0.099 0.000 1.145 393 F HN 0.233 nan 8.300 nan 0.000 0.505 394 I N 4.250 125.026 120.570 0.343 0.000 2.436 394 I HA 0.382 4.542 4.170 -0.016 0.000 0.289 394 I C -0.781 175.450 176.117 0.191 0.000 1.010 394 I CA -0.862 60.598 61.300 0.267 0.000 1.098 394 I CB 1.501 39.617 38.000 0.194 0.000 1.266 394 I HN 0.121 nan 8.210 nan 0.000 0.434 395 V N 4.997 125.014 119.914 0.172 0.000 2.443 395 V HA 0.318 4.428 4.120 -0.016 0.000 0.293 395 V C -0.369 175.796 176.094 0.118 0.000 1.021 395 V CA -0.748 61.616 62.300 0.107 0.000 0.848 395 V CB 2.005 33.860 31.823 0.054 0.000 0.998 395 V HN 0.543 nan 8.190 nan 0.000 0.424 396 D N 4.429 124.851 120.400 0.036 0.000 2.517 396 D HA 0.170 4.800 4.640 -0.016 0.000 0.220 396 D C 1.411 177.538 176.300 -0.289 0.000 1.158 396 D CA 0.295 54.223 54.000 -0.120 0.000 0.992 396 D CB 1.590 42.197 40.800 -0.321 0.000 1.058 396 D HN 0.720 nan 8.370 nan 0.000 0.516 397 G N 2.042 110.834 108.800 -0.012 0.000 2.469 397 G HA2 -0.271 3.680 3.960 -0.016 0.000 0.220 397 G HA3 -0.271 3.680 3.960 -0.016 0.000 0.220 397 G C 1.416 176.236 174.900 -0.134 0.000 1.136 397 G CA 0.260 45.370 45.100 0.017 0.000 0.759 397 G HN 0.609 nan 8.290 nan 0.000 0.562 398 W N 0.716 122.016 121.300 -0.000 0.000 2.465 398 W HA 0.289 4.935 4.660 -0.025 0.000 0.268 398 W C 1.963 178.454 176.519 -0.047 0.000 1.242 398 W CA 0.757 58.089 57.345 -0.022 0.000 1.248 398 W CB -0.833 28.627 29.460 0.001 0.000 1.118 398 W HN 0.291 nan 8.180 nan 0.000 0.587 399 A N 1.477 123.541 122.820 -1.259 0.000 2.066 399 A HA 0.215 4.525 4.320 -0.016 0.000 0.218 399 A C 2.319 179.621 177.584 -0.470 0.000 1.157 399 A CA 1.801 53.199 52.037 -1.064 0.000 0.670 399 A CB -0.791 17.447 19.000 -1.271 0.000 0.804 399 A HN 0.297 nan 8.150 nan 0.000 0.453 400 A N -0.047 122.401 122.820 -0.620 0.000 1.898 400 A HA -0.150 4.160 4.320 -0.016 0.000 0.216 400 A C 1.860 179.277 177.584 -0.279 0.000 1.181 400 A CA 1.605 53.227 52.037 -0.691 0.000 0.620 400 A CB -0.460 17.814 19.000 -1.209 0.000 0.819 400 A HN 0.434 nan 8.150 nan 0.000 0.442 401 D N -0.346 119.945 120.400 -0.181 0.000 2.104 401 D HA -0.185 4.445 4.640 -0.016 0.000 0.194 401 D C 1.923 178.199 176.300 -0.039 0.000 0.994 401 D CA 1.632 55.596 54.000 -0.061 0.000 0.830 401 D CB -0.167 40.639 40.800 0.011 0.000 0.959 401 D HN 0.587 nan 8.370 nan 0.000 0.452 402 K N -0.229 120.150 120.400 -0.034 0.000 2.152 402 K HA -0.154 4.156 4.320 -0.016 0.000 0.206 402 K C 1.396 177.838 176.600 -0.263 0.000 1.048 402 K CA 1.009 57.237 56.287 -0.100 0.000 0.933 402 K CB -0.168 32.295 32.500 -0.060 0.000 0.721 402 K HN 0.057 nan 8.250 nan 0.000 0.447 403 F N 0.315 120.202 119.950 -0.105 0.000 2.660 403 F HA 0.259 4.775 4.527 -0.018 0.000 0.302 403 F C 1.149 176.906 175.800 -0.071 0.000 1.103 403 F CA 0.436 58.385 58.000 -0.085 0.000 1.340 403 F CB 0.771 39.695 39.000 -0.126 0.000 1.048 403 F HN 0.257 nan 8.300 nan 0.000 0.551 404 G N 1.273 110.091 108.800 0.030 0.000 2.225 404 G HA2 -0.305 3.646 3.960 -0.016 0.000 0.267 404 G HA3 -0.305 3.646 3.960 -0.016 0.000 0.267 404 G C 0.327 175.239 174.900 0.020 0.000 1.024 404 G CA 0.077 45.188 45.100 0.017 0.000 0.784 404 G HN 0.320 nan 8.290 nan 0.000 0.507 405 L N -0.495 120.726 121.223 -0.004 0.000 2.468 405 L HA 0.378 4.709 4.340 -0.016 0.000 0.254 405 L C 0.743 177.607 176.870 -0.011 0.000 1.171 405 L CA -0.792 54.039 54.840 -0.015 0.000 0.809 405 L CB 0.406 42.412 42.059 -0.088 0.000 1.155 405 L HN 0.103 nan 8.230 nan 0.000 0.473 406 D N 0.476 120.889 120.400 0.021 0.000 2.352 406 D HA 0.094 4.725 4.640 -0.016 0.000 0.245 406 D C 0.773 177.109 176.300 0.060 0.000 1.224 406 D CA -0.144 53.873 54.000 0.029 0.000 0.879 406 D CB 1.551 42.368 40.800 0.029 0.000 1.057 406 D HN 0.232 nan 8.370 nan 0.000 0.491 407 V N 5.993 125.928 119.914 0.034 0.000 2.358 407 V HA -0.119 3.992 4.120 -0.016 0.000 0.246 407 V C -0.789 175.378 176.094 0.122 0.000 1.047 407 V CA 1.215 63.553 62.300 0.063 0.000 1.035 407 V CB -1.144 30.686 31.823 0.011 0.000 0.658 407 V HN 0.505 nan 8.190 nan 0.000 0.452 408 P HA -0.166 nan 4.420 nan 0.000 0.217 408 P C 1.713 179.049 177.300 0.061 0.000 1.150 408 P CA 1.437 64.567 63.100 0.049 0.000 0.832 408 P CB 0.018 31.733 31.700 0.024 0.000 0.787 409 K N -0.994 119.453 120.400 0.078 0.000 2.025 409 K HA -0.167 4.143 4.320 -0.016 0.000 0.207 409 K C 2.024 178.706 176.600 0.137 0.000 1.049 409 K CA 1.256 57.598 56.287 0.091 0.000 0.933 409 K CB -0.709 31.833 32.500 0.070 0.000 0.714 409 K HN -0.015 nan 8.250 nan 0.000 0.438 410 F N 1.576 121.524 119.950 -0.003 0.000 2.126 410 F HA -0.165 4.350 4.527 -0.019 0.000 0.299 410 F C 1.576 177.340 175.800 -0.061 0.000 1.096 410 F CA 1.377 59.356 58.000 -0.035 0.000 1.255 410 F CB -0.035 38.927 39.000 -0.063 0.000 0.997 410 F HN -0.017 nan 8.300 nan 0.000 0.479 411 L N -0.225 121.025 121.223 0.045 0.000 2.156 411 L HA -0.157 4.174 4.340 -0.016 0.000 0.208 411 L C 2.449 179.210 176.870 -0.181 0.000 1.095 411 L CA 0.836 55.604 54.840 -0.120 0.000 0.770 411 L CB -0.557 41.492 42.059 -0.016 0.000 0.914 411 L HN 0.182 nan 8.230 nan 0.000 0.439 412 I N 0.082 120.601 120.570 -0.086 0.000 2.226 412 I HA -0.277 3.884 4.170 -0.016 0.000 0.245 412 I C 2.765 178.866 176.117 -0.027 0.000 1.100 412 I CA 1.184 62.448 61.300 -0.060 0.000 1.374 412 I CB -0.381 37.628 38.000 0.014 0.000 1.057 412 I HN 0.211 nan 8.210 nan 0.000 0.413 413 A N 0.658 123.463 122.820 -0.026 0.000 1.930 413 A HA -0.102 4.209 4.320 -0.016 0.000 0.217 413 A C 2.519 180.052 177.584 -0.085 0.000 1.175 413 A CA 1.655 53.697 52.037 0.009 0.000 0.627 413 A CB -0.623 18.322 19.000 -0.091 0.000 0.815 413 A HN 0.431 nan 8.150 nan 0.000 0.443 414 A N -0.149 122.482 122.820 -0.314 0.000 1.930 414 A HA 0.225 4.536 4.320 -0.016 0.000 0.217 414 A C 2.472 179.952 177.584 -0.173 0.000 1.175 414 A CA 1.839 53.671 52.037 -0.341 0.000 0.627 414 A CB -0.895 17.796 19.000 -0.515 0.000 0.815 414 A HN 0.960 nan 8.150 nan 0.000 0.443 415 A N -0.026 122.685 122.820 -0.182 0.000 1.873 415 A HA 0.182 4.492 4.320 -0.016 0.000 0.215 415 A C 2.491 180.169 177.584 0.155 0.000 1.186 415 A CA 1.987 53.963 52.037 -0.101 0.000 0.616 415 A CB -1.012 17.734 19.000 -0.424 0.000 0.823 415 A HN 1.045 nan 8.150 nan 0.000 0.442 416 A N -1.049 121.826 122.820 0.092 0.000 1.972 416 A HA -0.064 4.246 4.320 -0.016 0.000 0.219 416 A C 2.269 179.869 177.584 0.028 0.000 1.169 416 A CA 2.239 54.334 52.037 0.096 0.000 0.635 416 A CB -1.165 17.920 19.000 0.142 0.000 0.810 416 A HN 0.436 nan 8.150 nan 0.000 0.446 417 T N -0.365 114.235 114.554 0.076 0.000 2.674 417 T HA -0.123 4.217 4.350 -0.016 0.000 0.265 417 T C 1.888 176.523 174.700 -0.107 0.000 1.039 417 T CA 1.654 63.771 62.100 0.029 0.000 1.150 417 T CB -0.446 68.498 68.868 0.127 0.000 0.864 417 T HN 0.156 nan 8.240 nan 0.000 0.427 418 V N 1.395 121.226 119.914 -0.138 0.000 2.343 418 V HA -0.183 3.927 4.120 -0.016 0.000 0.247 418 V C 2.465 178.491 176.094 -0.114 0.000 1.051 418 V CA 1.721 63.876 62.300 -0.241 0.000 1.036 418 V CB -0.618 31.123 31.823 -0.136 0.000 0.654 418 V HN 0.531 nan 8.190 nan 0.000 0.451 419 E N -0.306 119.890 120.200 -0.006 0.000 2.031 419 E HA -0.218 4.122 4.350 -0.016 0.000 0.193 419 E C 2.216 178.765 176.600 -0.086 0.000 0.994 419 E CA 1.571 57.947 56.400 -0.041 0.000 0.800 419 E CB -0.230 29.503 29.700 0.056 0.000 0.752 419 E HN 0.506 nan 8.360 nan 0.000 0.447 420 M N 0.279 119.814 119.600 -0.108 0.000 2.460 420 M HA -0.086 4.384 4.480 -0.016 0.000 0.263 420 M C 1.633 177.855 176.300 -0.131 0.000 1.071 420 M CA 0.911 56.123 55.300 -0.147 0.000 1.096 420 M CB 0.064 32.520 32.600 -0.241 0.000 1.408 420 M HN 0.118 nan 8.290 nan 0.000 0.463 421 L N -0.499 120.651 121.223 -0.122 0.000 2.592 421 L HA 0.192 4.523 4.340 -0.016 0.000 0.227 421 L C 1.149 177.976 176.870 -0.072 0.000 1.127 421 L CA 0.020 54.799 54.840 -0.102 0.000 0.884 421 L CB -0.395 41.596 42.059 -0.113 0.000 1.065 421 L HN 0.560 nan 8.230 nan 0.000 0.457 422 G N 0.510 109.265 108.800 -0.075 0.000 2.176 422 G HA2 -0.222 3.728 3.960 -0.016 0.000 0.252 422 G HA3 -0.222 3.728 3.960 -0.016 0.000 0.252 422 G C 0.488 175.365 174.900 -0.039 0.000 1.024 422 G CA 0.034 45.096 45.100 -0.062 0.000 0.755 422 G HN 0.505 nan 8.290 nan 0.000 0.507 423 G N -0.254 108.532 108.800 -0.024 0.000 2.557 423 G HA2 0.743 4.694 3.960 -0.016 0.000 0.292 423 G HA3 0.743 4.694 3.960 -0.016 0.000 0.292 423 G C -1.796 173.066 174.900 -0.063 0.000 1.237 423 G CA -0.678 44.471 45.100 0.082 0.000 0.978 423 G HN 0.286 nan 8.290 nan 0.000 0.498 424 P HA 0.226 nan 4.420 nan 0.000 0.276 424 P C -0.680 176.327 177.300 -0.488 0.000 1.243 424 P CA -0.156 62.828 63.100 -0.192 0.000 0.768 424 P CB 1.092 32.741 31.700 -0.085 0.000 0.856 425 K N 2.905 122.854 120.400 -0.751 0.000 2.751 425 K HA 0.177 4.488 4.320 -0.016 0.000 0.252 425 K C 0.264 176.376 176.600 -0.813 0.000 1.277 425 K CA -0.136 55.167 56.287 -1.640 0.000 1.226 425 K CB -0.323 31.230 32.500 -1.578 0.000 1.658 425 K HN 0.301 nan 8.250 nan 0.000 0.303 426 N N 1.428 119.908 118.700 -0.367 0.000 2.519 426 N HA 0.307 5.038 4.740 -0.016 0.000 0.286 426 N C -1.813 173.806 175.510 0.180 0.000 1.079 426 N CA -0.281 52.771 53.050 0.004 0.000 0.878 426 N CB 1.740 40.190 38.487 -0.062 0.000 1.375 426 N HN 0.256 nan 8.380 nan 0.000 0.514 427 A N 3.035 126.035 122.820 0.300 0.000 2.350 427 A HA 0.683 4.993 4.320 -0.016 0.000 0.324 427 A C -0.577 177.033 177.584 0.043 0.000 1.118 427 A CA -0.620 51.536 52.037 0.197 0.000 0.783 427 A CB 1.114 20.249 19.000 0.225 0.000 1.236 427 A HN 0.569 nan 8.150 nan 0.000 0.457 428 K N 1.885 122.251 120.400 -0.057 0.000 2.413 428 K HA 0.511 4.821 4.320 -0.016 0.000 0.257 428 K C -1.428 175.237 176.600 0.108 0.000 0.946 428 K CA -0.138 56.141 56.287 -0.014 0.000 0.823 428 K CB 1.828 34.245 32.500 -0.139 0.000 1.109 428 K HN 0.641 nan 8.250 nan 0.000 0.427 429 I N 3.754 124.392 120.570 0.113 0.000 2.297 429 I HA 0.127 4.287 4.170 -0.016 0.000 0.291 429 I C -0.219 175.984 176.117 0.143 0.000 1.033 429 I CA -0.941 60.434 61.300 0.125 0.000 1.253 429 I CB 1.280 39.327 38.000 0.079 0.000 1.396 429 I HN 0.174 nan 8.210 nan 0.000 0.476 430 V N 7.580 127.599 119.914 0.175 0.000 2.408 430 V HA 0.264 4.374 4.120 -0.016 0.000 0.267 430 V C 0.148 176.304 176.094 0.104 0.000 1.047 430 V CA -0.436 61.950 62.300 0.144 0.000 0.937 430 V CB 1.457 33.368 31.823 0.147 0.000 0.999 430 V HN 0.469 nan 8.190 nan 0.000 0.472 431 V N 7.663 127.622 119.914 0.076 0.000 2.715 431 V HA 0.649 4.759 4.120 -0.016 0.000 0.310 431 V C -1.916 174.198 176.094 0.033 0.000 1.054 431 V CA -2.023 60.311 62.300 0.056 0.000 0.928 431 V CB 2.801 34.655 31.823 0.051 0.000 1.007 431 V HN 0.802 nan 8.190 nan 0.000 0.437 432 P HA 0.000 nan 4.420 nan 0.000 0.216 432 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 432 P CB 0.000 31.692 31.700 -0.014 0.000 0.726