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 3byi_1_D DATA FIRST_RESID 263 DATA SEQUENCE PSLKTLQEKG LIKDQIFGSH LHKVCERENS TVPWFVKQCI EAVEKRGLDV DATA SEQUENCE DGIYRVSGNL ATIQKLRFIV NQEEKLNLDD SQWEDIHVVT GALKMFFREL DATA SEQUENCE PEPLFPYSFF EQFVEAIKKQ DNNTRIEAVK SLVQKLPPPN RDTMKVLFGH DATA SEQUENCE LTKIVAKASK NLMSTQSLGI VFGPTLLRAE NETGNMAIHM VYQNQIAELM DATA SEQUENCE LSEYSKIFG 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 263 P HA 0.000 nan 4.420 nan 0.000 0.216 263 P C 0.000 177.305 177.300 0.008 0.000 1.155 263 P CA 0.000 63.104 63.100 0.007 0.000 0.800 263 P CB 0.000 31.705 31.700 0.009 0.000 0.726 264 S N 0.788 116.494 115.700 0.010 0.000 2.608 264 S HA 0.205 4.675 4.470 0.000 0.000 0.261 264 S C 1.147 175.758 174.600 0.018 0.000 1.314 264 S CA -0.294 57.913 58.200 0.012 0.000 0.992 264 S CB 0.931 64.138 63.200 0.011 0.000 0.935 264 S HN 0.530 nan 8.310 nan 0.000 0.564 265 L N 1.762 122.998 121.223 0.021 0.000 2.056 265 L HA 0.099 4.439 4.340 0.000 0.000 0.207 265 L C 2.857 179.744 176.870 0.029 0.000 1.078 265 L CA 2.602 57.460 54.840 0.030 0.000 0.749 265 L CB -1.616 40.462 42.059 0.031 0.000 0.901 265 L HN 0.966 nan 8.230 nan 0.000 0.433 266 K N -1.146 119.268 120.400 0.022 0.000 2.002 266 K HA -0.157 4.163 4.320 0.000 0.000 0.209 266 K C 2.001 178.612 176.600 0.019 0.000 1.048 266 K CA 2.237 58.535 56.287 0.019 0.000 0.930 266 K CB -1.955 30.554 32.500 0.015 0.000 0.714 266 K HN 0.544 nan 8.250 nan 0.000 0.438 267 T N 1.476 116.040 114.554 0.017 0.000 2.597 267 T HA -0.171 4.179 4.350 0.000 0.000 0.267 267 T C 2.010 176.722 174.700 0.021 0.000 1.053 267 T CA 1.747 63.856 62.100 0.017 0.000 1.165 267 T CB -0.407 68.470 68.868 0.015 0.000 0.863 267 T HN 0.369 nan 8.240 nan 0.000 0.427 268 L N 0.549 121.788 121.223 0.027 0.000 2.079 268 L HA -0.189 4.151 4.340 0.000 0.000 0.210 268 L C 2.931 179.822 176.870 0.035 0.000 1.081 268 L CA 1.463 56.324 54.840 0.036 0.000 0.752 268 L CB -0.541 41.547 42.059 0.049 0.000 0.896 268 L HN 0.390 nan 8.230 nan 0.000 0.433 269 Q N -0.352 119.467 119.800 0.032 0.000 2.046 269 Q HA -0.218 4.122 4.340 0.000 0.000 0.200 269 Q C 2.142 178.153 176.000 0.018 0.000 0.975 269 Q CA 1.563 57.381 55.803 0.025 0.000 0.836 269 Q CB -0.013 28.739 28.738 0.024 0.000 0.896 269 Q HN 0.515 nan 8.270 nan 0.000 0.428 270 E N 0.782 120.992 120.200 0.016 0.000 2.051 270 E HA -0.153 4.197 4.350 0.000 0.000 0.192 270 E C 1.583 178.191 176.600 0.012 0.000 0.991 270 E CA 0.896 57.303 56.400 0.013 0.000 0.799 270 E CB 0.056 29.763 29.700 0.012 0.000 0.748 270 E HN 0.165 nan 8.360 nan 0.000 0.449 271 K N -0.231 120.178 120.400 0.015 0.000 2.574 271 K HA -0.022 4.298 4.320 0.000 0.000 0.193 271 K C 0.927 177.537 176.600 0.016 0.000 1.035 271 K CA 0.505 56.800 56.287 0.015 0.000 0.982 271 K CB 0.091 32.601 32.500 0.016 0.000 0.795 271 K HN 0.302 nan 8.250 nan 0.000 0.491 272 G N 0.188 108.998 108.800 0.016 0.000 2.179 272 G HA2 -0.329 3.631 3.960 0.000 0.000 0.257 272 G HA3 -0.329 3.631 3.960 0.000 0.000 0.257 272 G C 0.900 175.811 174.900 0.018 0.000 1.010 272 G CA 0.566 45.674 45.100 0.012 0.000 0.736 272 G HN 0.325 nan 8.290 nan 0.000 0.513 273 L N -1.090 120.151 121.223 0.031 0.000 2.270 273 L HA 0.700 5.040 4.340 0.000 0.000 0.210 273 L C 1.497 178.406 176.870 0.066 0.000 1.104 273 L CA 1.727 56.596 54.840 0.048 0.000 0.804 273 L CB -0.108 41.984 42.059 0.055 0.000 0.937 273 L HN 0.458 nan 8.230 nan 0.000 0.450 274 I N 0.128 120.733 120.570 0.059 0.000 2.433 274 I HA 0.383 4.553 4.170 0.000 0.000 0.292 274 I C -0.203 175.910 176.117 -0.008 0.000 1.001 274 I CA -0.550 60.781 61.300 0.051 0.000 1.119 274 I CB 1.805 39.873 38.000 0.113 0.000 1.289 274 I HN 0.191 nan 8.210 nan 0.000 0.438 275 K N 5.116 125.474 120.400 -0.070 0.000 2.182 275 K HA 0.310 4.630 4.320 0.000 0.000 0.262 275 K C -0.952 175.600 176.600 -0.081 0.000 0.957 275 K CA -0.570 55.679 56.287 -0.064 0.000 0.842 275 K CB 1.169 33.626 32.500 -0.072 0.000 1.099 275 K HN 0.463 nan 8.250 nan 0.000 0.438 276 D N 4.287 124.668 120.400 -0.031 0.000 2.683 276 D HA 0.079 4.719 4.640 0.000 0.000 0.309 276 D C 0.750 177.057 176.300 0.011 0.000 1.238 276 D CA 0.197 54.192 54.000 -0.008 0.000 0.936 276 D CB 1.607 42.417 40.800 0.018 0.000 1.001 276 D HN 0.748 nan 8.370 nan 0.000 0.505 277 Q N 1.204 121.006 119.800 0.003 0.000 2.019 277 Q HA -0.024 4.316 4.340 0.000 0.000 0.195 277 Q C 1.885 177.914 176.000 0.049 0.000 0.981 277 Q CA 0.579 56.392 55.803 0.018 0.000 0.832 277 Q CB -0.274 28.463 28.738 -0.001 0.000 0.902 277 Q HN 0.197 nan 8.270 nan 0.000 0.461 278 I N 0.110 120.720 120.570 0.068 0.000 2.127 278 I HA -0.031 4.139 4.170 0.000 0.000 0.241 278 I C 0.866 177.037 176.117 0.091 0.000 1.075 278 I CA 0.481 61.833 61.300 0.085 0.000 1.334 278 I CB -1.381 36.644 38.000 0.041 0.000 1.040 278 I HN 0.302 nan 8.210 nan 0.000 0.405 279 F N 0.578 120.513 119.950 -0.024 0.000 2.399 279 F HA 0.491 5.018 4.527 -0.000 0.000 0.342 279 F C 1.497 177.241 175.800 -0.094 0.000 1.106 279 F CA 0.474 58.435 58.000 -0.065 0.000 1.196 279 F CB 0.901 39.859 39.000 -0.070 0.000 1.163 279 F HN 0.332 nan 8.300 nan 0.000 0.547 280 G N 1.561 110.344 108.800 -0.028 0.000 2.176 280 G HA2 -0.248 3.712 3.960 0.000 0.000 0.253 280 G HA3 -0.248 3.712 3.960 0.000 0.000 0.253 280 G C -0.034 174.842 174.900 -0.040 0.000 0.979 280 G CA 0.069 45.153 45.100 -0.028 0.000 0.641 280 G HN 0.652 nan 8.290 nan 0.000 0.530 281 S N 0.516 116.176 115.700 -0.066 0.000 2.525 281 S HA 0.531 5.001 4.470 0.000 0.000 0.290 281 S C 0.092 174.671 174.600 -0.035 0.000 1.152 281 S CA -0.676 57.516 58.200 -0.014 0.000 1.072 281 S CB 1.339 64.551 63.200 0.020 0.000 1.027 281 S HN 0.395 nan 8.310 nan 0.000 0.500 282 H N 2.065 121.107 119.070 -0.048 0.000 2.972 282 H HA 0.016 4.572 4.556 -0.000 0.000 0.343 282 H C 1.046 176.384 175.328 0.017 0.000 1.054 282 H CA 0.044 56.064 56.048 -0.046 0.000 1.412 282 H CB 0.544 30.265 29.762 -0.068 0.000 1.385 282 H HN 0.547 nan 8.280 nan 0.000 0.600 283 L N 5.432 126.538 121.223 -0.195 0.000 2.081 283 L HA -0.234 4.106 4.340 0.000 0.000 0.212 283 L C 2.199 179.233 176.870 0.274 0.000 1.080 283 L CA 1.841 56.715 54.840 0.056 0.000 0.754 283 L CB -0.664 41.428 42.059 0.056 0.000 0.893 283 L HN 0.710 nan 8.230 nan 0.000 0.433 284 H N -2.111 117.084 119.070 0.208 0.000 2.363 284 H HA -0.137 4.419 4.556 0.000 0.000 0.301 284 H C 2.270 177.671 175.328 0.122 0.000 1.074 284 H CA 1.073 57.228 56.048 0.178 0.000 1.354 284 H CB 0.076 29.969 29.762 0.217 0.000 1.397 284 H HN 0.201 nan 8.280 nan 0.000 0.516 285 K N 1.139 121.700 120.400 0.268 0.000 2.002 285 K HA -0.112 4.208 4.320 0.000 0.000 0.209 285 K C 2.367 179.035 176.600 0.114 0.000 1.048 285 K CA 1.183 57.559 56.287 0.148 0.000 0.930 285 K CB -0.869 31.699 32.500 0.114 0.000 0.714 285 K HN 0.153 nan 8.250 nan 0.000 0.438 286 V N 0.287 120.271 119.914 0.117 0.000 2.380 286 V HA -0.312 3.808 4.120 0.000 0.000 0.251 286 V C 2.622 178.770 176.094 0.090 0.000 1.063 286 V CA 2.312 64.672 62.300 0.099 0.000 1.055 286 V CB -0.821 31.080 31.823 0.131 0.000 0.657 286 V HN 0.627 nan 8.190 nan 0.000 0.455 287 C N -0.902 118.457 119.300 0.098 0.000 2.492 287 C HA -0.012 4.448 4.460 0.000 0.000 0.279 287 C C 2.638 177.658 174.990 0.050 0.000 1.335 287 C CA 0.246 59.306 59.018 0.069 0.000 1.734 287 C CB -0.606 27.166 27.740 0.053 0.000 2.027 287 C HN 0.606 nan 8.230 nan 0.000 0.496 288 E N 0.972 121.208 120.200 0.061 0.000 2.023 288 E HA -0.243 4.107 4.350 0.000 0.000 0.196 288 E C 2.693 179.311 176.600 0.030 0.000 1.003 288 E CA 2.051 58.478 56.400 0.045 0.000 0.809 288 E CB -0.176 29.558 29.700 0.057 0.000 0.755 288 E HN 0.606 nan 8.360 nan 0.000 0.449 289 R N 1.256 121.776 120.500 0.034 0.000 2.139 289 R HA -0.209 4.131 4.340 0.000 0.000 0.243 289 R C 1.727 178.025 176.300 -0.002 0.000 1.145 289 R CA 2.155 58.264 56.100 0.016 0.000 0.976 289 R CB -1.147 29.165 30.300 0.020 0.000 0.866 289 R HN 0.347 nan 8.270 nan 0.000 0.449 290 E N -0.972 119.232 120.200 0.006 0.000 2.460 290 E HA 0.092 4.442 4.350 0.000 0.000 0.200 290 E C -0.083 176.510 176.600 -0.011 0.000 1.011 290 E CA -0.118 56.273 56.400 -0.014 0.000 0.912 290 E CB 0.579 30.288 29.700 0.014 0.000 0.953 290 E HN 0.467 nan 8.360 nan 0.000 0.494 291 N N 0.913 119.615 118.700 0.004 0.000 2.708 291 N HA -0.153 4.587 4.740 0.000 0.000 0.251 291 N C -0.626 174.892 175.510 0.014 0.000 1.123 291 N CA 1.240 54.293 53.050 0.005 0.000 0.739 291 N CB -1.229 37.255 38.487 -0.006 0.000 1.113 291 N HN 0.305 nan 8.380 nan 0.000 0.561 292 S N -2.603 113.113 115.700 0.027 0.000 2.768 292 S HA 0.681 5.151 4.470 0.000 0.000 0.300 292 S C 1.343 175.957 174.600 0.024 0.000 1.122 292 S CA 0.194 58.416 58.200 0.036 0.000 0.995 292 S CB 1.716 64.956 63.200 0.068 0.000 1.195 292 S HN 0.248 nan 8.310 nan 0.000 0.547 293 T N -2.945 111.621 114.554 0.020 0.000 3.003 293 T HA 0.342 4.692 4.350 0.000 0.000 0.261 293 T C -0.058 174.650 174.700 0.014 0.000 1.003 293 T CA -0.159 61.943 62.100 0.003 0.000 0.917 293 T CB -0.251 68.611 68.868 -0.011 0.000 1.084 293 T HN 0.415 nan 8.240 nan 0.000 0.522 294 V N 3.402 123.331 119.914 0.024 0.000 2.448 294 V HA 0.500 4.620 4.120 0.000 0.000 0.295 294 V C -2.699 173.411 176.094 0.026 0.000 1.025 294 V CA -2.555 59.756 62.300 0.018 0.000 0.859 294 V CB 1.781 33.599 31.823 -0.009 0.000 0.988 294 V HN 0.111 nan 8.190 nan 0.000 0.431 295 P HA -0.030 nan 4.420 nan 0.000 0.268 295 P C 0.741 178.032 177.300 -0.014 0.000 1.204 295 P CA -0.059 63.043 63.100 0.003 0.000 0.768 295 P CB 0.639 32.288 31.700 -0.085 0.000 0.842 296 W N 4.341 125.571 121.300 -0.117 0.000 2.305 296 W HA -0.283 4.377 4.660 0.000 0.000 0.308 296 W C 1.342 177.769 176.519 -0.154 0.000 1.226 296 W CA 1.266 58.545 57.345 -0.110 0.000 1.253 296 W CB -0.616 28.808 29.460 -0.060 0.000 1.146 296 W HN 0.333 nan 8.180 nan 0.000 0.507 297 F N 0.941 120.749 119.950 -0.236 0.000 2.171 297 F HA -0.201 4.326 4.527 -0.000 0.000 0.300 297 F C 2.170 177.640 175.800 -0.551 0.000 1.090 297 F CA 2.105 59.853 58.000 -0.420 0.000 1.293 297 F CB -0.932 37.779 39.000 -0.482 0.000 1.013 297 F HN -0.302 nan 8.300 nan 0.000 0.486 298 V N 0.719 120.241 119.914 -0.653 0.000 2.343 298 V HA -0.311 3.809 4.120 0.000 0.000 0.247 298 V C 2.366 178.150 176.094 -0.517 0.000 1.051 298 V CA 2.258 64.200 62.300 -0.596 0.000 1.036 298 V CB -0.631 30.957 31.823 -0.392 0.000 0.654 298 V HN 0.274 nan 8.190 nan 0.000 0.451 299 K N -0.614 119.496 120.400 -0.484 0.000 2.148 299 K HA -0.182 4.138 4.320 0.000 0.000 0.204 299 K C 2.277 178.519 176.600 -0.597 0.000 1.050 299 K CA 1.269 57.265 56.287 -0.486 0.000 0.942 299 K CB -0.167 32.063 32.500 -0.450 0.000 0.724 299 K HN 0.521 nan 8.250 nan 0.000 0.446 300 Q N 0.072 119.417 119.800 -0.758 0.000 2.046 300 Q HA -0.158 4.182 4.340 0.000 0.000 0.200 300 Q C 2.376 178.036 176.000 -0.567 0.000 0.975 300 Q CA 1.396 56.787 55.803 -0.687 0.000 0.836 300 Q CB -0.120 28.198 28.738 -0.700 0.000 0.896 300 Q HN 0.393 nan 8.270 nan 0.000 0.428 301 C N 0.313 119.196 119.300 -0.695 0.000 2.432 301 C HA -0.133 4.327 4.460 0.000 0.000 0.277 301 C C 2.558 177.297 174.990 -0.419 0.000 1.249 301 C CA 0.425 59.103 59.018 -0.566 0.000 1.725 301 C CB -0.929 26.416 27.740 -0.658 0.000 2.028 301 C HN 0.484 nan 8.230 nan 0.000 0.477 302 I N 0.932 121.213 120.570 -0.481 0.000 2.194 302 I HA -0.276 3.894 4.170 0.000 0.000 0.246 302 I C 2.674 178.538 176.117 -0.423 0.000 1.093 302 I CA 2.054 62.984 61.300 -0.616 0.000 1.355 302 I CB -0.576 37.047 38.000 -0.628 0.000 1.046 302 I HN 0.491 nan 8.210 nan 0.000 0.413 303 E N 1.165 121.157 120.200 -0.346 0.000 2.077 303 E HA -0.256 4.094 4.350 0.000 0.000 0.193 303 E C 2.254 178.747 176.600 -0.178 0.000 0.989 303 E CA 1.383 57.639 56.400 -0.240 0.000 0.800 303 E CB -0.067 29.478 29.700 -0.259 0.000 0.746 303 E HN 0.489 nan 8.360 nan 0.000 0.452 304 A N 0.456 123.157 122.820 -0.198 0.000 1.902 304 A HA -0.123 4.197 4.320 0.000 0.000 0.217 304 A C 2.390 179.910 177.584 -0.107 0.000 1.181 304 A CA 1.453 53.407 52.037 -0.138 0.000 0.623 304 A CB -0.568 18.345 19.000 -0.145 0.000 0.818 304 A HN 0.238 nan 8.150 nan 0.000 0.443 305 V N -0.107 119.738 119.914 -0.115 0.000 2.358 305 V HA -0.232 3.888 4.120 0.000 0.000 0.246 305 V C 2.349 178.471 176.094 0.046 0.000 1.047 305 V CA 2.175 64.454 62.300 -0.035 0.000 1.035 305 V CB -0.797 31.058 31.823 0.054 0.000 0.658 305 V HN 0.627 nan 8.190 nan 0.000 0.452 306 E N -0.153 120.088 120.200 0.069 0.000 2.153 306 E HA -0.247 4.103 4.350 0.000 0.000 0.194 306 E C 2.245 178.845 176.600 -0.000 0.000 0.988 306 E CA 1.183 57.622 56.400 0.064 0.000 0.811 306 E CB -0.072 29.663 29.700 0.058 0.000 0.746 306 E HN 0.517 nan 8.360 nan 0.000 0.466 307 K N 0.859 121.242 120.400 -0.029 0.000 2.062 307 K HA -0.099 4.221 4.320 0.000 0.000 0.205 307 K C 1.635 178.217 176.600 -0.030 0.000 1.051 307 K CA 1.243 57.510 56.287 -0.033 0.000 0.941 307 K CB 0.245 32.719 32.500 -0.044 0.000 0.719 307 K HN 0.010 nan 8.250 nan 0.000 0.440 308 R N -2.004 118.473 120.500 -0.039 0.000 2.569 308 R HA 0.209 4.549 4.340 0.000 0.000 0.422 308 R C 0.731 176.992 176.300 -0.064 0.000 0.980 308 R CA 0.210 56.284 56.100 -0.044 0.000 1.164 308 R CB 0.913 31.189 30.300 -0.041 0.000 1.520 308 R HN 0.159 nan 8.270 nan 0.000 0.567 309 G N 0.562 109.324 108.800 -0.063 0.000 3.146 309 G HA2 0.135 4.095 3.960 0.000 0.000 0.238 309 G HA3 0.135 4.095 3.960 0.000 0.000 0.238 309 G C 1.091 175.954 174.900 -0.061 0.000 1.022 309 G CA -0.237 44.805 45.100 -0.096 0.000 0.880 309 G HN 0.071 nan 8.290 nan 0.000 0.533 310 L N 0.500 121.707 121.223 -0.028 0.000 2.201 310 L HA 0.064 4.404 4.340 0.000 0.000 0.212 310 L C 1.343 178.203 176.870 -0.015 0.000 1.105 310 L CA 0.838 55.667 54.840 -0.018 0.000 0.775 310 L CB 0.038 42.086 42.059 -0.017 0.000 0.913 310 L HN 0.013 nan 8.230 nan 0.000 0.440 311 D N -0.753 119.636 120.400 -0.018 0.000 2.349 311 D HA 0.093 4.733 4.640 0.000 0.000 0.214 311 D C 0.360 176.657 176.300 -0.004 0.000 1.063 311 D CA 0.251 54.246 54.000 -0.009 0.000 0.847 311 D CB 0.554 41.348 40.800 -0.009 0.000 0.933 311 D HN 0.005 nan 8.370 nan 0.000 0.513 312 V N 2.026 121.931 119.914 -0.015 0.000 2.461 312 V HA 0.045 4.165 4.120 0.000 0.000 0.275 312 V C 0.194 176.316 176.094 0.047 0.000 1.047 312 V CA -0.752 61.545 62.300 -0.005 0.000 0.955 312 V CB 1.171 32.943 31.823 -0.085 0.000 0.988 312 V HN -0.069 nan 8.190 nan 0.000 0.471 313 D N 4.026 124.467 120.400 0.070 0.000 2.487 313 D HA 0.351 4.991 4.640 0.000 0.000 0.243 313 D C 1.197 177.566 176.300 0.116 0.000 1.154 313 D CA 1.697 55.742 54.000 0.076 0.000 0.876 313 D CB 0.667 41.502 40.800 0.058 0.000 1.161 313 D HN 0.988 nan 8.370 nan 0.000 0.478 314 G N 2.298 111.155 108.800 0.094 0.000 2.160 314 G HA2 -0.319 3.641 3.960 0.000 0.000 0.251 314 G HA3 -0.319 3.641 3.960 0.000 0.000 0.251 314 G C 0.490 175.484 174.900 0.157 0.000 1.008 314 G CA -0.219 44.938 45.100 0.097 0.000 0.724 314 G HN 0.566 nan 8.290 nan 0.000 0.514 315 I N -0.082 120.584 120.570 0.160 0.000 2.821 315 I HA 0.304 4.474 4.170 0.000 0.000 0.294 315 I C 1.422 177.640 176.117 0.169 0.000 1.210 315 I CA 1.236 62.594 61.300 0.098 0.000 1.430 315 I CB -0.360 37.628 38.000 -0.019 0.000 1.356 315 I HN 0.507 nan 8.210 nan 0.000 0.563 316 Y N 2.647 123.054 120.300 0.179 0.000 4.174 316 Y HA -0.383 4.167 4.550 -0.000 0.000 0.342 316 Y C 1.938 177.864 175.900 0.044 0.000 1.178 316 Y CA 1.471 59.651 58.100 0.132 0.000 1.879 316 Y CB -1.416 37.175 38.460 0.218 0.000 0.896 316 Y HN 0.654 nan 8.280 nan 0.000 0.429 317 R N 1.018 121.617 120.500 0.165 0.000 2.105 317 R HA 0.247 4.587 4.340 0.000 0.000 0.214 317 R C 0.380 176.685 176.300 0.009 0.000 1.091 317 R CA 0.880 57.022 56.100 0.069 0.000 1.007 317 R CB 0.209 30.546 30.300 0.060 0.000 0.912 317 R HN 0.029 nan 8.270 nan 0.000 0.450 318 V N 1.771 121.663 119.914 -0.037 0.000 2.811 318 V HA 0.088 4.208 4.120 0.000 0.000 0.302 318 V C -0.082 175.922 176.094 -0.149 0.000 1.063 318 V CA -0.018 62.163 62.300 -0.198 0.000 1.088 318 V CB 1.603 33.105 31.823 -0.536 0.000 0.982 318 V HN 0.267 nan 8.190 nan 0.000 0.485 319 S N 2.627 118.248 115.700 -0.132 0.000 2.480 319 S HA 0.583 5.053 4.470 0.000 0.000 0.286 319 S C 0.486 175.069 174.600 -0.028 0.000 1.180 319 S CA -0.321 57.855 58.200 -0.040 0.000 1.075 319 S CB 1.471 64.659 63.200 -0.020 0.000 0.996 319 S HN 1.075 nan 8.310 nan 0.000 0.487 320 G N 1.728 110.567 108.800 0.065 0.000 2.562 320 G HA2 0.171 4.131 3.960 0.000 0.000 0.275 320 G HA3 0.171 4.131 3.960 0.000 0.000 0.275 320 G C 0.065 175.010 174.900 0.075 0.000 1.196 320 G CA -0.705 44.459 45.100 0.107 0.000 0.908 320 G HN 0.700 nan 8.290 nan 0.000 0.524 321 N N 0.457 119.205 118.700 0.082 0.000 2.374 321 N HA -0.080 4.661 4.740 0.000 0.000 0.269 321 N C 1.334 176.889 175.510 0.075 0.000 1.310 321 N CA -0.410 52.680 53.050 0.067 0.000 0.877 321 N CB 0.726 39.255 38.487 0.069 0.000 1.096 321 N HN 0.282 nan 8.380 nan 0.000 0.484 322 L N 6.069 127.324 121.223 0.054 0.000 2.083 322 L HA -0.080 4.260 4.340 0.000 0.000 0.209 322 L C 2.338 179.238 176.870 0.050 0.000 1.083 322 L CA 1.962 56.833 54.840 0.050 0.000 0.752 322 L CB -1.058 41.021 42.059 0.034 0.000 0.899 322 L HN 0.727 nan 8.230 nan 0.000 0.433 323 A N -1.589 121.257 122.820 0.044 0.000 1.908 323 A HA -0.242 4.078 4.320 0.000 0.000 0.218 323 A C 2.259 179.890 177.584 0.077 0.000 1.181 323 A CA 2.468 54.530 52.037 0.041 0.000 0.627 323 A CB -1.186 17.830 19.000 0.026 0.000 0.818 323 A HN 0.507 nan 8.150 nan 0.000 0.445 324 T N 0.142 114.763 114.554 0.112 0.000 2.821 324 T HA -0.048 4.302 4.350 0.000 0.000 0.267 324 T C 1.786 176.640 174.700 0.256 0.000 1.046 324 T CA 1.370 63.593 62.100 0.205 0.000 1.139 324 T CB -0.397 68.599 68.868 0.214 0.000 0.871 324 T HN 0.422 nan 8.240 nan 0.000 0.454 325 I N 1.202 121.867 120.570 0.158 0.000 2.208 325 I HA -0.224 3.946 4.170 0.000 0.000 0.245 325 I C 2.890 179.026 176.117 0.032 0.000 1.097 325 I CA 1.197 62.556 61.300 0.099 0.000 1.363 325 I CB -0.371 37.682 38.000 0.088 0.000 1.051 325 I HN 0.202 nan 8.210 nan 0.000 0.413 326 Q N 1.016 120.834 119.800 0.031 0.000 2.124 326 Q HA -0.209 4.131 4.340 0.000 0.000 0.202 326 Q C 2.163 178.182 176.000 0.031 0.000 0.977 326 Q CA 1.400 57.196 55.803 -0.011 0.000 0.850 326 Q CB -0.286 28.448 28.738 -0.006 0.000 0.901 326 Q HN 0.612 nan 8.270 nan 0.000 0.429 327 K N 0.640 121.110 120.400 0.116 0.000 2.097 327 K HA -0.047 4.273 4.320 0.000 0.000 0.205 327 K C 2.279 179.038 176.600 0.265 0.000 1.050 327 K CA 0.540 56.958 56.287 0.218 0.000 0.938 327 K CB -0.232 32.433 32.500 0.274 0.000 0.718 327 K HN 0.128 nan 8.250 nan 0.000 0.442 328 L N 1.675 122.991 121.223 0.156 0.000 1.989 328 L HA -0.233 4.107 4.340 0.000 0.000 0.211 328 L C 2.941 179.688 176.870 -0.204 0.000 1.071 328 L CA 1.418 56.126 54.840 -0.221 0.000 0.749 328 L CB -0.244 41.527 42.059 -0.480 0.000 0.890 328 L HN 0.181 nan 8.230 nan 0.000 0.431 329 R N -0.841 119.476 120.500 -0.305 0.000 2.091 329 R HA -0.281 4.059 4.340 0.000 0.000 0.238 329 R C 2.342 178.397 176.300 -0.409 0.000 1.136 329 R CA 2.259 57.920 56.100 -0.732 0.000 0.959 329 R CB -0.604 29.129 30.300 -0.945 0.000 0.856 329 R HN 0.374 nan 8.270 nan 0.000 0.437 330 F N 1.144 120.939 119.950 -0.259 0.000 2.102 330 F HA -0.116 4.411 4.527 0.000 0.000 0.298 330 F C 1.972 177.734 175.800 -0.064 0.000 1.105 330 F CA 1.486 59.406 58.000 -0.134 0.000 1.239 330 F CB -0.215 38.747 39.000 -0.063 0.000 0.991 330 F HN -0.016 nan 8.300 nan 0.000 0.474 331 I N -0.662 119.928 120.570 0.032 0.000 2.208 331 I HA -0.324 3.846 4.170 0.000 0.000 0.245 331 I C 2.246 178.306 176.117 -0.095 0.000 1.097 331 I CA 1.236 62.538 61.300 0.005 0.000 1.363 331 I CB -0.531 37.579 38.000 0.184 0.000 1.051 331 I HN 0.010 nan 8.210 nan 0.000 0.413 332 V N 0.830 120.676 119.914 -0.113 0.000 2.307 332 V HA -0.261 3.859 4.120 0.000 0.000 0.245 332 V C 2.149 178.186 176.094 -0.095 0.000 1.045 332 V CA 1.874 64.121 62.300 -0.089 0.000 1.024 332 V CB -0.787 30.938 31.823 -0.163 0.000 0.651 332 V HN 0.435 nan 8.190 nan 0.000 0.449 333 N N 0.032 118.638 118.700 -0.156 0.000 2.166 333 N HA -0.152 4.588 4.740 0.000 0.000 0.186 333 N C 1.778 177.145 175.510 -0.239 0.000 1.019 333 N CA 0.996 53.952 53.050 -0.157 0.000 0.856 333 N CB -0.326 38.045 38.487 -0.193 0.000 0.993 333 N HN 0.414 nan 8.380 nan 0.000 0.426 334 Q N 0.982 120.544 119.800 -0.398 0.000 2.541 334 Q HA -0.023 4.317 4.340 0.000 0.000 0.215 334 Q C -0.441 175.467 176.000 -0.154 0.000 0.977 334 Q CA 0.118 55.723 55.803 -0.331 0.000 0.934 334 Q CB -0.304 28.177 28.738 -0.427 0.000 0.988 334 Q HN 0.449 nan 8.270 nan 0.000 0.521 335 E N 1.105 121.240 120.200 -0.109 0.000 2.238 335 E HA -0.224 4.126 4.350 0.000 0.000 0.219 335 E C -0.769 175.811 176.600 -0.034 0.000 1.275 335 E CA 0.445 56.813 56.400 -0.053 0.000 0.714 335 E CB -0.964 28.706 29.700 -0.051 0.000 1.154 335 E HN 0.478 nan 8.360 nan 0.000 0.363 336 E N 0.161 120.348 120.200 -0.022 0.000 2.349 336 E HA 0.369 4.719 4.350 0.000 0.000 0.262 336 E C 0.611 177.245 176.600 0.056 0.000 1.088 336 E CA -0.110 56.302 56.400 0.020 0.000 0.899 336 E CB 0.455 30.181 29.700 0.044 0.000 1.044 336 E HN 0.258 nan 8.360 nan 0.000 0.420 337 K N 1.900 122.341 120.400 0.069 0.000 2.419 337 K HA 0.074 4.394 4.320 0.000 0.000 0.282 337 K C -0.515 176.173 176.600 0.147 0.000 1.056 337 K CA 0.021 56.366 56.287 0.098 0.000 1.035 337 K CB -0.342 32.208 32.500 0.082 0.000 0.921 337 K HN 0.331 nan 8.250 nan 0.000 0.472 338 L N 2.541 123.870 121.223 0.176 0.000 2.289 338 L HA 0.472 4.812 4.340 0.000 0.000 0.285 338 L C -0.400 176.582 176.870 0.187 0.000 1.049 338 L CA -0.496 54.457 54.840 0.190 0.000 0.804 338 L CB 1.709 43.861 42.059 0.154 0.000 1.195 338 L HN 0.807 nan 8.230 nan 0.000 0.428 339 N N 4.705 123.544 118.700 0.231 0.000 2.531 339 N HA 0.242 4.982 4.740 0.000 0.000 0.268 339 N C 0.167 175.847 175.510 0.283 0.000 1.023 339 N CA -0.364 52.804 53.050 0.197 0.000 0.896 339 N CB 0.963 39.550 38.487 0.167 0.000 1.233 339 N HN 0.760 nan 8.380 nan 0.000 0.512 340 L N 1.246 122.565 121.223 0.161 0.000 2.622 340 L HA 0.064 4.404 4.340 0.000 0.000 0.233 340 L C 0.691 177.687 176.870 0.209 0.000 1.156 340 L CA 0.493 55.448 54.840 0.191 0.000 0.866 340 L CB 0.085 42.130 42.059 -0.023 0.000 0.980 340 L HN 0.424 nan 8.230 nan 0.000 0.448 341 D N -0.474 120.015 120.400 0.148 0.000 2.349 341 D HA -0.013 4.627 4.640 0.000 0.000 0.224 341 D C 0.282 176.636 176.300 0.091 0.000 1.029 341 D CA 0.382 54.440 54.000 0.096 0.000 0.879 341 D CB 0.118 40.950 40.800 0.054 0.000 0.906 341 D HN 0.249 nan 8.370 nan 0.000 0.528 342 D N 0.032 120.513 120.400 0.136 0.000 2.423 342 D HA -0.051 4.589 4.640 0.000 0.000 0.238 342 D C 1.619 177.875 176.300 -0.073 0.000 1.142 342 D CA 0.125 54.134 54.000 0.015 0.000 0.884 342 D CB 1.235 42.015 40.800 -0.033 0.000 1.199 342 D HN -0.037 nan 8.370 nan 0.000 0.438 343 S N 1.663 117.295 115.700 -0.114 0.000 2.419 343 S HA -0.285 4.185 4.470 0.000 0.000 0.233 343 S C 1.635 176.111 174.600 -0.206 0.000 1.016 343 S CA 1.244 59.374 58.200 -0.116 0.000 0.974 343 S CB -0.212 62.930 63.200 -0.097 0.000 0.786 343 S HN 0.584 nan 8.310 nan 0.000 0.492 344 Q N 0.149 119.695 119.800 -0.424 0.000 2.181 344 Q HA -0.095 4.245 4.340 0.000 0.000 0.205 344 Q C 0.644 176.277 176.000 -0.612 0.000 0.980 344 Q CA 1.634 57.017 55.803 -0.700 0.000 0.862 344 Q CB -0.204 27.816 28.738 -1.198 0.000 0.905 344 Q HN 0.917 nan 8.270 nan 0.000 0.429 345 W N 0.688 121.999 121.300 0.019 0.000 3.194 345 W HA 0.187 4.847 4.660 -0.000 0.000 0.408 345 W C 1.066 177.583 176.519 -0.004 0.000 1.072 345 W CA -0.322 57.033 57.345 0.016 0.000 1.953 345 W CB 0.271 29.744 29.460 0.021 0.000 1.091 345 W HN 0.276 nan 8.180 nan 0.000 0.699 346 E N 0.372 120.634 120.200 0.104 0.000 2.347 346 E HA -0.160 4.190 4.350 0.000 0.000 0.196 346 E C 0.288 176.917 176.600 0.048 0.000 1.008 346 E CA 0.678 57.112 56.400 0.058 0.000 0.852 346 E CB -0.054 29.653 29.700 0.011 0.000 0.783 346 E HN -0.001 nan 8.360 nan 0.000 0.505 347 D N 1.044 121.488 120.400 0.075 0.000 2.336 347 D HA 0.010 4.650 4.640 0.000 0.000 0.249 347 D C 0.543 176.857 176.300 0.024 0.000 1.213 347 D CA -0.346 53.689 54.000 0.059 0.000 0.870 347 D CB 1.047 41.914 40.800 0.111 0.000 1.076 347 D HN 0.084 nan 8.370 nan 0.000 0.483 348 I N 4.806 125.310 120.570 -0.110 0.000 2.756 348 I HA -0.203 3.967 4.170 0.000 0.000 0.262 348 I C 1.725 177.710 176.117 -0.220 0.000 1.225 348 I CA 1.117 62.308 61.300 -0.181 0.000 1.472 348 I CB -0.199 37.651 38.000 -0.250 0.000 1.094 348 I HN 0.500 nan 8.210 nan 0.000 0.454 349 H N -0.884 118.171 119.070 -0.025 0.000 2.462 349 H HA 0.029 4.585 4.556 0.000 0.000 0.292 349 H C 2.409 177.745 175.328 0.012 0.000 1.049 349 H CA 1.403 57.433 56.048 -0.029 0.000 1.334 349 H CB -0.313 29.442 29.762 -0.012 0.000 1.404 349 H HN 0.231 nan 8.280 nan 0.000 0.544 350 V N 0.660 120.664 119.914 0.151 0.000 2.407 350 V HA -0.188 3.932 4.120 0.000 0.000 0.248 350 V C 2.678 178.829 176.094 0.095 0.000 1.055 350 V CA 1.154 63.543 62.300 0.148 0.000 1.049 350 V CB -0.492 31.466 31.823 0.224 0.000 0.662 350 V HN 0.183 nan 8.190 nan 0.000 0.455 351 V N 0.741 120.675 119.914 0.034 0.000 2.323 351 V HA -0.220 3.900 4.120 0.000 0.000 0.244 351 V C 2.810 178.897 176.094 -0.011 0.000 1.041 351 V CA 2.385 64.663 62.300 -0.036 0.000 1.025 351 V CB -1.225 30.537 31.823 -0.103 0.000 0.656 351 V HN 0.809 nan 8.190 nan 0.000 0.451 352 T N -0.807 113.719 114.554 -0.047 0.000 2.746 352 T HA -0.126 4.224 4.350 0.000 0.000 0.267 352 T C 2.019 176.821 174.700 0.171 0.000 1.039 352 T CA 1.630 63.723 62.100 -0.012 0.000 1.142 352 T CB -0.998 67.686 68.868 -0.306 0.000 0.866 352 T HN 0.468 nan 8.240 nan 0.000 0.444 353 G N 1.318 110.201 108.800 0.138 0.000 2.440 353 G HA2 0.038 3.998 3.960 0.000 0.000 0.218 353 G HA3 0.038 3.998 3.960 0.000 0.000 0.218 353 G C 1.895 176.925 174.900 0.218 0.000 1.154 353 G CA 0.869 46.066 45.100 0.161 0.000 0.767 353 G HN 0.777 nan 8.290 nan 0.000 0.552 354 A N -0.042 122.921 122.820 0.238 0.000 1.968 354 A HA 0.225 4.545 4.320 0.000 0.000 0.217 354 A C 2.286 180.193 177.584 0.538 0.000 1.169 354 A CA 1.312 53.577 52.037 0.380 0.000 0.638 354 A CB -0.298 18.937 19.000 0.390 0.000 0.812 354 A HN 0.349 nan 8.150 nan 0.000 0.446 355 L N 0.119 121.564 121.223 0.371 0.000 2.017 355 L HA -0.118 4.222 4.340 0.000 0.000 0.208 355 L C 2.216 179.404 176.870 0.529 0.000 1.073 355 L CA 2.105 57.164 54.840 0.365 0.000 0.745 355 L CB -0.564 41.679 42.059 0.307 0.000 0.894 355 L HN 0.328 nan 8.230 nan 0.000 0.432 356 K N -1.210 119.466 120.400 0.460 0.000 2.057 356 K HA -0.209 4.111 4.320 0.000 0.000 0.207 356 K C 2.129 178.942 176.600 0.355 0.000 1.049 356 K CA 1.839 58.361 56.287 0.392 0.000 0.931 356 K CB -0.291 32.318 32.500 0.181 0.000 0.714 356 K HN 0.369 nan 8.250 nan 0.000 0.440 357 M N 0.351 120.154 119.600 0.340 0.000 2.159 357 M HA -0.182 4.298 4.480 0.000 0.000 0.263 357 M C 1.997 178.515 176.300 0.363 0.000 1.063 357 M CA 1.500 56.992 55.300 0.320 0.000 1.110 357 M CB -0.143 32.646 32.600 0.316 0.000 1.374 357 M HN 0.097 nan 8.290 nan 0.000 0.411 358 F N 0.662 120.756 119.950 0.239 0.000 2.091 358 F HA -0.269 4.258 4.527 0.000 0.000 0.299 358 F C 1.471 177.147 175.800 -0.206 0.000 1.103 358 F CA 1.996 59.863 58.000 -0.222 0.000 1.228 358 F CB -0.586 38.110 39.000 -0.506 0.000 0.984 358 F HN 0.101 nan 8.300 nan 0.000 0.477 359 F N 0.172 120.181 119.950 0.097 0.000 2.259 359 F HA -0.055 4.472 4.527 0.000 0.000 0.298 359 F C 2.487 178.246 175.800 -0.069 0.000 1.088 359 F CA 1.112 59.101 58.000 -0.018 0.000 1.358 359 F CB -0.456 38.625 39.000 0.136 0.000 1.040 359 F HN -0.209 nan 8.300 nan 0.000 0.505 360 R N -0.025 120.578 120.500 0.171 0.000 2.148 360 R HA -0.153 4.187 4.340 0.000 0.000 0.227 360 R C 1.779 178.095 176.300 0.026 0.000 1.103 360 R CA 1.262 57.417 56.100 0.091 0.000 0.983 360 R CB -0.249 30.113 30.300 0.103 0.000 0.874 360 R HN 0.321 nan 8.270 nan 0.000 0.451 361 E N 0.303 120.488 120.200 -0.025 0.000 2.474 361 E HA 0.065 4.415 4.350 0.000 0.000 0.195 361 E C -0.321 176.185 176.600 -0.158 0.000 1.039 361 E CA -0.220 56.153 56.400 -0.046 0.000 0.881 361 E CB 0.351 30.082 29.700 0.052 0.000 0.970 361 E HN 0.160 nan 8.360 nan 0.000 0.486 362 L N 2.407 123.468 121.223 -0.271 0.000 2.525 362 L HA 0.012 4.352 4.340 0.000 0.000 0.278 362 L C -1.298 175.492 176.870 -0.134 0.000 1.218 362 L CA -0.974 53.690 54.840 -0.292 0.000 0.878 362 L CB 0.329 42.194 42.059 -0.324 0.000 1.127 362 L HN 0.077 nan 8.230 nan 0.000 0.492 363 P HA -0.109 nan 4.420 nan 0.000 0.220 363 P C 0.196 177.531 177.300 0.058 0.000 1.148 363 P CA 1.212 64.324 63.100 0.020 0.000 0.803 363 P CB 0.391 32.141 31.700 0.084 0.000 0.782 364 E N 0.093 120.282 120.200 -0.019 0.000 2.222 364 E HA 0.320 4.670 4.350 0.000 0.000 0.267 364 E C -2.485 174.023 176.600 -0.153 0.000 0.884 364 E CA -2.823 53.562 56.400 -0.025 0.000 0.764 364 E CB 2.588 32.353 29.700 0.108 0.000 1.169 364 E HN -0.027 nan 8.360 nan 0.000 0.413 365 P HA -0.038 nan 4.420 nan 0.000 0.271 365 P C 0.947 178.212 177.300 -0.058 0.000 1.233 365 P CA -0.295 62.716 63.100 -0.149 0.000 0.789 365 P CB 0.839 32.370 31.700 -0.281 0.000 0.951 366 L N 1.047 122.309 121.223 0.065 0.000 2.043 366 L HA -0.056 4.284 4.340 0.000 0.000 0.212 366 L C 0.725 177.593 176.870 -0.003 0.000 1.075 366 L CA 1.643 56.528 54.840 0.075 0.000 0.752 366 L CB -1.155 40.968 42.059 0.106 0.000 0.891 366 L HN 0.150 nan 8.230 nan 0.000 0.432 367 F N 1.517 121.416 119.950 -0.085 0.000 2.413 367 F HA 0.351 4.879 4.527 0.000 0.000 0.359 367 F C -1.834 173.949 175.800 -0.029 0.000 1.122 367 F CA -2.867 55.090 58.000 -0.071 0.000 1.160 367 F CB -0.426 38.485 39.000 -0.149 0.000 1.146 367 F HN -0.018 nan 8.300 nan 0.000 0.514 368 P HA -0.007 nan 4.420 nan 0.000 0.268 368 P C 0.233 177.747 177.300 0.357 0.000 1.204 368 P CA 0.061 63.316 63.100 0.257 0.000 0.768 368 P CB 0.417 32.366 31.700 0.416 0.000 0.842 369 Y N 1.210 121.680 120.300 0.282 0.000 2.207 369 Y HA -0.232 4.318 4.550 0.000 0.000 0.287 369 Y C 2.538 178.616 175.900 0.297 0.000 1.156 369 Y CA 2.197 60.440 58.100 0.238 0.000 1.182 369 Y CB -1.326 37.209 38.460 0.124 0.000 0.979 369 Y HN 0.369 nan 8.280 nan 0.000 0.521 370 S N -1.193 114.755 115.700 0.414 0.000 2.500 370 S HA -0.169 4.301 4.470 0.000 0.000 0.239 370 S C 1.520 176.201 174.600 0.134 0.000 0.989 370 S CA 0.958 59.295 58.200 0.228 0.000 0.951 370 S CB -0.917 62.359 63.200 0.127 0.000 0.759 370 S HN 0.353 nan 8.310 nan 0.000 0.523 371 F N -0.159 119.978 119.950 0.310 0.000 2.746 371 F HA 0.379 4.906 4.527 -0.000 0.000 0.297 371 F C 1.574 177.648 175.800 0.456 0.000 1.113 371 F CA -0.782 57.405 58.000 0.311 0.000 1.367 371 F CB -0.212 39.051 39.000 0.438 0.000 1.111 371 F HN 0.193 nan 8.300 nan 0.000 0.590 372 F N 1.971 122.211 119.950 0.484 0.000 2.095 372 F HA -0.228 4.299 4.527 -0.000 0.000 0.298 372 F C 2.055 177.999 175.800 0.239 0.000 1.104 372 F CA 1.916 60.148 58.000 0.386 0.000 1.232 372 F CB -0.507 38.653 39.000 0.266 0.000 0.987 372 F HN -0.069 nan 8.300 nan 0.000 0.475 373 E N -0.170 120.083 120.200 0.090 0.000 2.118 373 E HA -0.259 4.091 4.350 0.000 0.000 0.195 373 E C 2.056 178.569 176.600 -0.144 0.000 0.992 373 E CA 1.711 58.052 56.400 -0.098 0.000 0.804 373 E CB -0.309 29.394 29.700 0.006 0.000 0.741 373 E HN 0.429 nan 8.360 nan 0.000 0.458 374 Q N -0.677 119.080 119.800 -0.072 0.000 2.137 374 Q HA 0.039 4.379 4.340 0.000 0.000 0.198 374 Q C 1.766 177.678 176.000 -0.146 0.000 0.960 374 Q CA 0.961 56.685 55.803 -0.131 0.000 0.847 374 Q CB -0.294 28.341 28.738 -0.170 0.000 0.915 374 Q HN 0.317 nan 8.270 nan 0.000 0.448 375 F N -0.641 119.307 119.950 -0.002 0.000 2.171 375 F HA -0.211 4.316 4.527 -0.000 0.000 0.300 375 F C 2.053 177.734 175.800 -0.197 0.000 1.090 375 F CA 0.683 58.672 58.000 -0.019 0.000 1.293 375 F CB -0.123 38.949 39.000 0.120 0.000 1.013 375 F HN -0.092 nan 8.300 nan 0.000 0.486 376 V N -0.163 119.599 119.914 -0.254 0.000 2.270 376 V HA -0.264 3.856 4.120 0.000 0.000 0.245 376 V C 2.072 177.972 176.094 -0.323 0.000 1.043 376 V CA 1.953 63.952 62.300 -0.501 0.000 1.014 376 V CB -0.621 30.648 31.823 -0.924 0.000 0.645 376 V HN 0.274 nan 8.190 nan 0.000 0.447 377 E N 0.247 120.302 120.200 -0.242 0.000 2.130 377 E HA -0.272 4.078 4.350 0.000 0.000 0.196 377 E C 2.256 178.787 176.600 -0.116 0.000 0.998 377 E CA 1.422 57.727 56.400 -0.158 0.000 0.806 377 E CB -0.320 29.306 29.700 -0.124 0.000 0.738 377 E HN 0.624 nan 8.360 nan 0.000 0.459 378 A N 1.539 124.298 122.820 -0.100 0.000 1.855 378 A HA -0.163 4.157 4.320 0.000 0.000 0.215 378 A C 2.267 179.828 177.584 -0.039 0.000 1.191 378 A CA 1.538 53.539 52.037 -0.059 0.000 0.613 378 A CB -0.726 18.255 19.000 -0.031 0.000 0.829 378 A HN 0.387 nan 8.150 nan 0.000 0.442 379 I N -3.610 116.938 120.570 -0.037 0.000 3.291 379 I HA 0.052 4.222 4.170 0.000 0.000 0.279 379 I C 1.527 177.624 176.117 -0.033 0.000 1.294 379 I CA 1.196 62.483 61.300 -0.021 0.000 1.428 379 I CB -0.070 37.932 38.000 0.003 0.000 1.070 379 I HN 0.042 nan 8.210 nan 0.000 0.478 380 K N 1.328 121.686 120.400 -0.070 0.000 2.459 380 K HA 0.102 4.422 4.320 0.000 0.000 0.193 380 K C 0.423 177.006 176.600 -0.029 0.000 1.030 380 K CA 0.026 56.284 56.287 -0.048 0.000 1.026 380 K CB 0.112 32.565 32.500 -0.079 0.000 0.809 380 K HN 0.246 nan 8.250 nan 0.000 0.504 381 K N 1.041 121.422 120.400 -0.032 0.000 2.455 381 K HA -0.130 4.190 4.320 0.000 0.000 0.269 381 K C 1.606 178.198 176.600 -0.013 0.000 0.972 381 K CA 0.698 56.971 56.287 -0.025 0.000 0.938 381 K CB 0.258 32.743 32.500 -0.026 0.000 0.931 381 K HN 0.178 nan 8.250 nan 0.000 0.507 382 Q N 1.998 121.791 119.800 -0.011 0.000 1.967 382 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 382 Q C 0.894 176.892 176.000 -0.003 0.000 0.985 382 Q CA 2.397 58.196 55.803 -0.006 0.000 0.839 382 Q CB -0.835 27.900 28.738 -0.006 0.000 0.906 382 Q HN 0.837 nan 8.270 nan 0.000 0.423 383 D N -2.096 118.301 120.400 -0.006 0.000 2.466 383 D HA 0.211 4.851 4.640 0.000 0.000 0.262 383 D C 0.569 176.866 176.300 -0.005 0.000 1.177 383 D CA -0.151 53.847 54.000 -0.004 0.000 1.035 383 D CB 0.655 41.452 40.800 -0.006 0.000 1.105 383 D HN 0.162 nan 8.370 nan 0.000 0.551 384 N N -0.704 117.994 118.700 -0.003 0.000 2.368 384 N HA -0.067 4.673 4.740 0.000 0.000 0.176 384 N C 1.015 176.519 175.510 -0.009 0.000 1.021 384 N CA 0.492 53.540 53.050 -0.003 0.000 0.888 384 N CB -0.047 38.441 38.487 0.001 0.000 0.995 384 N HN 0.298 nan 8.380 nan 0.000 0.437 385 N N -0.568 118.125 118.700 -0.011 0.000 2.244 385 N HA -0.058 4.682 4.740 0.000 0.000 0.183 385 N C 1.105 176.601 175.510 -0.023 0.000 1.016 385 N CA 1.238 54.278 53.050 -0.017 0.000 0.866 385 N CB -0.367 38.111 38.487 -0.015 0.000 0.980 385 N HN 0.317 nan 8.380 nan 0.000 0.430 386 T N 0.873 115.414 114.554 -0.021 0.000 2.777 386 T HA -0.003 4.347 4.350 0.000 0.000 0.266 386 T C 1.924 176.606 174.700 -0.030 0.000 1.040 386 T CA 0.668 62.752 62.100 -0.027 0.000 1.141 386 T CB 0.008 68.861 68.868 -0.024 0.000 0.868 386 T HN 0.252 nan 8.240 nan 0.000 0.444 387 R N 0.479 120.965 120.500 -0.023 0.000 2.117 387 R HA -0.058 4.282 4.340 0.000 0.000 0.243 387 R C 2.363 178.649 176.300 -0.024 0.000 1.143 387 R CA 1.370 57.459 56.100 -0.019 0.000 0.968 387 R CB -0.619 29.676 30.300 -0.008 0.000 0.863 387 R HN 0.422 nan 8.270 nan 0.000 0.444 388 I N 0.435 120.986 120.570 -0.031 0.000 2.193 388 I HA -0.225 3.945 4.170 0.000 0.000 0.240 388 I C 3.106 179.183 176.117 -0.065 0.000 1.084 388 I CA 1.777 63.048 61.300 -0.047 0.000 1.365 388 I CB -0.688 37.285 38.000 -0.046 0.000 1.064 388 I HN 0.338 nan 8.210 nan 0.000 0.410 389 E N 1.243 121.408 120.200 -0.059 0.000 2.085 389 E HA -0.209 4.141 4.350 0.000 0.000 0.194 389 E C 2.271 178.828 176.600 -0.072 0.000 0.994 389 E CA 1.618 57.979 56.400 -0.066 0.000 0.801 389 E CB -0.976 28.693 29.700 -0.052 0.000 0.743 389 E HN 0.609 nan 8.360 nan 0.000 0.453 390 A N 0.029 122.811 122.820 -0.063 0.000 2.015 390 A HA 0.117 4.437 4.320 0.000 0.000 0.219 390 A C 2.648 180.179 177.584 -0.087 0.000 1.163 390 A CA 1.630 53.623 52.037 -0.074 0.000 0.646 390 A CB -0.181 18.780 19.000 -0.064 0.000 0.806 390 A HN 0.437 nan 8.150 nan 0.000 0.448 391 V N -0.281 119.599 119.914 -0.056 0.000 2.446 391 V HA -0.138 3.982 4.120 0.000 0.000 0.244 391 V C 2.424 178.475 176.094 -0.071 0.000 1.039 391 V CA 1.948 64.246 62.300 -0.004 0.000 1.045 391 V CB -0.444 31.423 31.823 0.073 0.000 0.681 391 V HN 0.640 nan 8.190 nan 0.000 0.459 392 K N 0.378 120.696 120.400 -0.137 0.000 2.063 392 K HA -0.219 4.101 4.320 0.000 0.000 0.208 392 K C 2.463 178.969 176.600 -0.157 0.000 1.048 392 K CA 1.838 58.003 56.287 -0.203 0.000 0.928 392 K CB -0.293 32.096 32.500 -0.186 0.000 0.713 392 K HN 0.437 nan 8.250 nan 0.000 0.442 393 S N 0.504 116.133 115.700 -0.119 0.000 2.382 393 S HA -0.107 4.363 4.470 0.000 0.000 0.228 393 S C 1.949 176.496 174.600 -0.089 0.000 1.027 393 S CA 0.980 59.124 58.200 -0.094 0.000 0.991 393 S CB -0.204 62.948 63.200 -0.080 0.000 0.823 393 S HN 0.352 nan 8.310 nan 0.000 0.469 394 L N 0.806 121.948 121.223 -0.135 0.000 2.044 394 L HA -0.000 4.340 4.340 0.000 0.000 0.205 394 L C 2.622 179.410 176.870 -0.136 0.000 1.075 394 L CA 0.881 55.630 54.840 -0.151 0.000 0.747 394 L CB -0.629 41.132 42.059 -0.497 0.000 0.903 394 L HN 0.205 nan 8.230 nan 0.000 0.435 395 V N -0.164 119.678 119.914 -0.119 0.000 2.324 395 V HA -0.361 3.759 4.120 0.000 0.000 0.250 395 V C 2.366 178.395 176.094 -0.108 0.000 1.060 395 V CA 1.871 64.104 62.300 -0.111 0.000 1.042 395 V CB -0.604 31.089 31.823 -0.217 0.000 0.650 395 V HN 0.527 nan 8.190 nan 0.000 0.450 396 Q N -0.787 118.955 119.800 -0.096 0.000 2.364 396 Q HA -0.151 4.189 4.340 0.000 0.000 0.207 396 Q C 2.081 178.069 176.000 -0.019 0.000 0.970 396 Q CA 0.952 56.721 55.803 -0.058 0.000 0.888 396 Q CB -0.086 28.616 28.738 -0.060 0.000 0.951 396 Q HN 0.602 nan 8.270 nan 0.000 0.469 397 K N -0.235 120.168 120.400 0.005 0.000 2.361 397 K HA 0.105 4.425 4.320 0.000 0.000 0.196 397 K C 0.234 176.885 176.600 0.084 0.000 1.039 397 K CA -0.052 56.290 56.287 0.091 0.000 1.001 397 K CB 0.355 32.987 32.500 0.220 0.000 0.795 397 K HN 0.112 nan 8.250 nan 0.000 0.495 398 L N 2.428 123.599 121.223 -0.086 0.000 2.483 398 L HA 0.069 4.409 4.340 0.000 0.000 0.275 398 L C -2.100 174.750 176.870 -0.034 0.000 1.220 398 L CA -1.884 52.848 54.840 -0.179 0.000 0.833 398 L CB 0.073 41.979 42.059 -0.255 0.000 1.102 398 L HN -0.113 nan 8.230 nan 0.000 0.490 399 P HA 0.081 nan 4.420 nan 0.000 0.268 399 P C -2.128 175.131 177.300 -0.069 0.000 1.205 399 P CA -1.114 61.985 63.100 -0.002 0.000 0.771 399 P CB 0.183 31.913 31.700 0.049 0.000 0.858 400 P HA -0.154 nan 4.420 nan 0.000 0.216 400 P C -1.307 175.949 177.300 -0.072 0.000 1.153 400 P CA 2.397 65.462 63.100 -0.058 0.000 0.858 400 P CB -1.633 30.040 31.700 -0.046 0.000 0.789 401 P HA -0.181 nan 4.420 nan 0.000 0.216 401 P C 1.123 178.398 177.300 -0.042 0.000 1.153 401 P CA 1.661 64.699 63.100 -0.103 0.000 0.858 401 P CB -0.586 30.983 31.700 -0.217 0.000 0.789 402 N N -1.289 117.379 118.700 -0.053 0.000 2.135 402 N HA -0.109 4.631 4.740 0.000 0.000 0.186 402 N C 1.833 177.311 175.510 -0.053 0.000 1.027 402 N CA 0.847 53.875 53.050 -0.037 0.000 0.849 402 N CB -0.534 37.932 38.487 -0.035 0.000 1.002 402 N HN 0.038 nan 8.380 nan 0.000 0.425 403 R N 0.888 121.368 120.500 -0.033 0.000 2.062 403 R HA -0.103 4.237 4.340 0.000 0.000 0.231 403 R C 0.840 177.193 176.300 0.088 0.000 1.136 403 R CA 1.685 57.810 56.100 0.041 0.000 0.948 403 R CB -0.154 30.163 30.300 0.028 0.000 0.845 403 R HN 0.117 nan 8.270 nan 0.000 0.430 404 D N -0.230 120.194 120.400 0.040 0.000 2.123 404 D HA -0.124 4.516 4.640 0.000 0.000 0.196 404 D C 1.800 178.104 176.300 0.006 0.000 0.992 404 D CA 1.951 55.969 54.000 0.030 0.000 0.833 404 D CB -0.441 40.367 40.800 0.014 0.000 0.954 404 D HN 0.306 nan 8.370 nan 0.000 0.455 405 T N 0.450 115.011 114.554 0.012 0.000 2.821 405 T HA -0.079 4.271 4.350 0.000 0.000 0.267 405 T C 2.098 176.779 174.700 -0.032 0.000 1.046 405 T CA 0.766 62.880 62.100 0.025 0.000 1.139 405 T CB -0.122 68.810 68.868 0.107 0.000 0.871 405 T HN 0.140 nan 8.240 nan 0.000 0.454 406 M N 0.787 120.367 119.600 -0.034 0.000 2.080 406 M HA -0.124 4.356 4.480 0.000 0.000 0.260 406 M C 2.491 178.694 176.300 -0.162 0.000 1.068 406 M CA 1.652 56.943 55.300 -0.015 0.000 1.109 406 M CB -0.348 32.338 32.600 0.144 0.000 1.342 406 M HN 0.116 nan 8.290 nan 0.000 0.405 407 K N 0.257 120.492 120.400 -0.274 0.000 2.032 407 K HA -0.154 4.166 4.320 0.000 0.000 0.209 407 K C 1.693 178.183 176.600 -0.184 0.000 1.048 407 K CA 1.512 57.516 56.287 -0.472 0.000 0.927 407 K CB -0.053 32.369 32.500 -0.130 0.000 0.712 407 K HN 0.142 nan 8.250 nan 0.000 0.441 408 V N 1.480 121.317 119.914 -0.129 0.000 2.295 408 V HA -0.246 3.874 4.120 0.000 0.000 0.246 408 V C 2.298 178.278 176.094 -0.190 0.000 1.049 408 V CA 1.520 63.743 62.300 -0.128 0.000 1.024 408 V CB -0.431 31.329 31.823 -0.104 0.000 0.648 408 V HN 0.349 nan 8.190 nan 0.000 0.447 409 L N -0.477 120.597 121.223 -0.250 0.000 2.005 409 L HA -0.067 4.273 4.340 0.000 0.000 0.207 409 L C 2.180 178.740 176.870 -0.516 0.000 1.072 409 L CA 2.000 56.599 54.840 -0.401 0.000 0.744 409 L CB -0.777 40.925 42.059 -0.596 0.000 0.895 409 L HN 0.259 nan 8.230 nan 0.000 0.433 410 F N -0.346 119.365 119.950 -0.398 0.000 2.234 410 F HA -0.080 4.447 4.527 -0.000 0.000 0.299 410 F C 2.375 177.796 175.800 -0.631 0.000 1.087 410 F CA 1.087 58.840 58.000 -0.411 0.000 1.340 410 F CB -0.919 37.939 39.000 -0.237 0.000 1.031 410 F HN 0.231 nan 8.300 nan 0.000 0.500 411 G N -1.074 107.327 108.800 -0.664 0.000 2.418 411 G HA2 -0.353 3.607 3.960 0.000 0.000 0.217 411 G HA3 -0.353 3.607 3.960 0.000 0.000 0.217 411 G C 1.328 175.936 174.900 -0.487 0.000 1.158 411 G CA 1.312 45.797 45.100 -1.025 0.000 0.771 411 G HN 0.415 nan 8.290 nan 0.000 0.545 412 H N 0.637 119.476 119.070 -0.385 0.000 2.319 412 H HA 0.059 4.616 4.556 0.000 0.000 0.299 412 H C 2.424 177.601 175.328 -0.251 0.000 1.092 412 H CA 1.475 57.361 56.048 -0.270 0.000 1.302 412 H CB -0.354 29.266 29.762 -0.237 0.000 1.373 412 H HN 0.266 nan 8.280 nan 0.000 0.497 413 L N 0.232 121.176 121.223 -0.466 0.000 2.201 413 L HA -0.131 4.209 4.340 0.000 0.000 0.212 413 L C 2.600 179.291 176.870 -0.299 0.000 1.105 413 L CA 1.529 56.092 54.840 -0.462 0.000 0.775 413 L CB -0.732 41.047 42.059 -0.468 0.000 0.913 413 L HN 0.564 nan 8.230 nan 0.000 0.440 414 T N -3.051 111.333 114.554 -0.284 0.000 2.881 414 T HA -0.172 4.178 4.350 0.000 0.000 0.270 414 T C 1.702 176.300 174.700 -0.170 0.000 1.068 414 T CA 0.808 62.788 62.100 -0.199 0.000 1.131 414 T CB -0.169 68.556 68.868 -0.238 0.000 0.871 414 T HN 0.332 nan 8.240 nan 0.000 0.479 415 K N 0.513 120.781 120.400 -0.221 0.000 2.228 415 K HA 0.116 4.436 4.320 0.000 0.000 0.202 415 K C 2.077 178.587 176.600 -0.150 0.000 1.051 415 K CA 0.584 56.771 56.287 -0.167 0.000 0.960 415 K CB -0.131 32.271 32.500 -0.163 0.000 0.743 415 K HN 0.348 nan 8.250 nan 0.000 0.458 416 I N 1.010 121.461 120.570 -0.198 0.000 2.286 416 I HA -0.179 3.991 4.170 0.000 0.000 0.245 416 I C 2.385 178.473 176.117 -0.048 0.000 1.104 416 I CA 1.067 62.305 61.300 -0.103 0.000 1.397 416 I CB -1.014 36.946 38.000 -0.066 0.000 1.072 416 I HN -0.138 nan 8.210 nan 0.000 0.417 417 V N 1.679 121.558 119.914 -0.057 0.000 2.343 417 V HA -0.242 3.878 4.120 0.000 0.000 0.247 417 V C 2.883 178.966 176.094 -0.019 0.000 1.051 417 V CA 1.755 64.041 62.300 -0.023 0.000 1.036 417 V CB -1.201 30.610 31.823 -0.020 0.000 0.654 417 V HN 0.450 nan 8.190 nan 0.000 0.451 418 A N -0.652 122.148 122.820 -0.034 0.000 1.978 418 A HA -0.194 4.127 4.320 0.000 0.000 0.220 418 A C 1.968 179.542 177.584 -0.017 0.000 1.170 418 A CA 1.540 53.562 52.037 -0.024 0.000 0.636 418 A CB -0.258 18.721 19.000 -0.035 0.000 0.810 418 A HN 0.463 nan 8.150 nan 0.000 0.448 419 K N -0.431 119.957 120.400 -0.020 0.000 2.493 419 K HA 0.408 4.728 4.320 0.000 0.000 0.207 419 K C 1.552 178.152 176.600 0.000 0.000 1.033 419 K CA 0.576 56.857 56.287 -0.011 0.000 1.161 419 K CB -0.003 32.488 32.500 -0.015 0.000 0.873 419 K HN 0.397 nan 8.250 nan 0.000 0.491 420 A N 1.149 123.971 122.820 0.004 0.000 1.958 420 A HA -0.222 4.098 4.320 0.000 0.000 0.221 420 A C 2.253 179.846 177.584 0.014 0.000 1.178 420 A CA 2.125 54.170 52.037 0.013 0.000 0.642 420 A CB -0.421 18.588 19.000 0.014 0.000 0.816 420 A HN 0.255 nan 8.150 nan 0.000 0.453 421 S N -0.638 115.068 115.700 0.010 0.000 2.400 421 S HA -0.169 4.301 4.470 0.000 0.000 0.232 421 S C 1.880 176.486 174.600 0.011 0.000 1.025 421 S CA 1.878 60.084 58.200 0.010 0.000 0.993 421 S CB -0.161 63.043 63.200 0.007 0.000 0.808 421 S HN 0.713 nan 8.310 nan 0.000 0.478 422 K N 0.918 121.323 120.400 0.010 0.000 2.244 422 K HA 0.087 4.407 4.320 0.000 0.000 0.200 422 K C 1.579 178.188 176.600 0.016 0.000 1.052 422 K CA 0.955 57.248 56.287 0.010 0.000 0.980 422 K CB -0.023 32.480 32.500 0.004 0.000 0.838 422 K HN 0.394 nan 8.250 nan 0.000 0.481 423 N N 0.738 119.450 118.700 0.020 0.000 2.325 423 N HA 0.009 4.749 4.740 0.000 0.000 0.182 423 N C 0.322 175.857 175.510 0.042 0.000 1.088 423 N CA 0.161 53.230 53.050 0.032 0.000 0.879 423 N CB -0.129 38.379 38.487 0.035 0.000 0.983 423 N HN 0.066 nan 8.380 nan 0.000 0.471 424 L N -1.562 119.681 121.223 0.034 0.000 4.232 424 L HA -0.197 4.143 4.340 0.000 0.000 0.415 424 L C -0.442 176.454 176.870 0.043 0.000 1.168 424 L CA 0.382 55.242 54.840 0.034 0.000 0.966 424 L CB -1.785 40.293 42.059 0.032 0.000 2.052 424 L HN 0.273 nan 8.230 nan 0.000 0.887 425 M N -0.115 119.516 119.600 0.051 0.000 2.471 425 M HA 0.649 5.129 4.480 0.000 0.000 0.309 425 M C 0.659 176.988 176.300 0.049 0.000 1.186 425 M CA 0.133 55.471 55.300 0.063 0.000 1.008 425 M CB 1.792 34.447 32.600 0.092 0.000 1.551 425 M HN 0.286 nan 8.290 nan 0.000 0.477 426 S N -1.111 114.621 115.700 0.053 0.000 2.651 426 S HA 0.483 4.953 4.470 0.000 0.000 0.279 426 S C 0.538 175.169 174.600 0.051 0.000 1.148 426 S CA -0.584 57.642 58.200 0.044 0.000 0.837 426 S CB 1.210 64.433 63.200 0.039 0.000 1.138 426 S HN 0.630 nan 8.310 nan 0.000 0.478 427 T N 1.594 116.175 114.554 0.045 0.000 2.737 427 T HA -0.157 4.193 4.350 0.000 0.000 0.269 427 T C 1.598 176.338 174.700 0.067 0.000 1.040 427 T CA 2.248 64.381 62.100 0.055 0.000 1.142 427 T CB -0.486 68.410 68.868 0.047 0.000 0.861 427 T HN 0.619 nan 8.240 nan 0.000 0.456 428 Q N 1.094 120.928 119.800 0.056 0.000 2.046 428 Q HA -0.024 4.316 4.340 0.000 0.000 0.200 428 Q C 2.730 178.767 176.000 0.061 0.000 0.975 428 Q CA 1.691 57.527 55.803 0.055 0.000 0.836 428 Q CB -0.509 28.255 28.738 0.043 0.000 0.896 428 Q HN 0.688 nan 8.270 nan 0.000 0.428 429 S N -0.132 115.605 115.700 0.062 0.000 2.406 429 S HA -0.046 4.424 4.470 0.000 0.000 0.228 429 S C 1.914 176.569 174.600 0.091 0.000 1.020 429 S CA 0.679 58.918 58.200 0.065 0.000 0.965 429 S CB -0.420 62.818 63.200 0.062 0.000 0.798 429 S HN 0.252 nan 8.310 nan 0.000 0.488 430 L N 1.525 122.818 121.223 0.118 0.000 2.093 430 L HA 0.079 4.419 4.340 0.000 0.000 0.208 430 L C 2.950 179.948 176.870 0.214 0.000 1.085 430 L CA 1.066 56.020 54.840 0.189 0.000 0.755 430 L CB -1.060 41.091 42.059 0.153 0.000 0.904 430 L HN 0.514 nan 8.230 nan 0.000 0.435 431 G N 0.174 109.063 108.800 0.148 0.000 2.422 431 G HA2 -0.215 3.745 3.960 0.000 0.000 0.218 431 G HA3 -0.215 3.745 3.960 0.000 0.000 0.218 431 G C 1.594 176.550 174.900 0.093 0.000 1.146 431 G CA 0.564 45.744 45.100 0.134 0.000 0.769 431 G HN 0.286 nan 8.290 nan 0.000 0.547 432 I N 0.276 120.885 120.570 0.065 0.000 2.315 432 I HA -0.139 4.031 4.170 0.000 0.000 0.248 432 I C 2.663 178.774 176.117 -0.009 0.000 1.117 432 I CA 0.479 61.797 61.300 0.030 0.000 1.404 432 I CB -0.064 37.952 38.000 0.027 0.000 1.071 432 I HN 0.051 nan 8.210 nan 0.000 0.419 433 V N -0.006 119.889 119.914 -0.032 0.000 2.302 433 V HA -0.208 3.912 4.120 0.000 0.000 0.243 433 V C 1.970 177.869 176.094 -0.324 0.000 1.036 433 V CA 1.828 64.010 62.300 -0.198 0.000 1.020 433 V CB -0.539 31.124 31.823 -0.267 0.000 0.657 433 V HN 0.242 nan 8.190 nan 0.000 0.453 434 F N 0.868 120.783 119.950 -0.057 0.000 2.664 434 F HA 0.231 4.758 4.527 0.000 0.000 0.296 434 F C 2.251 177.995 175.800 -0.093 0.000 1.125 434 F CA 0.739 58.672 58.000 -0.111 0.000 1.444 434 F CB -0.656 38.228 39.000 -0.193 0.000 1.114 434 F HN 0.166 nan 8.300 nan 0.000 0.576 435 G N 1.600 110.439 108.800 0.065 0.000 2.480 435 G HA2 -0.229 3.731 3.960 0.000 0.000 0.216 435 G HA3 -0.229 3.731 3.960 0.000 0.000 0.216 435 G C -0.709 174.165 174.900 -0.042 0.000 1.200 435 G CA 0.859 45.958 45.100 -0.002 0.000 0.782 435 G HN 0.194 nan 8.290 nan 0.000 0.554 436 P HA -0.004 nan 4.420 nan 0.000 0.217 436 P C 1.969 179.248 177.300 -0.036 0.000 1.150 436 P CA 1.639 64.718 63.100 -0.035 0.000 0.832 436 P CB -0.252 31.431 31.700 -0.028 0.000 0.787 437 T N -0.456 114.070 114.554 -0.047 0.000 2.821 437 T HA -0.031 4.319 4.350 0.000 0.000 0.267 437 T C 1.636 176.350 174.700 0.024 0.000 1.046 437 T CA 1.098 63.188 62.100 -0.016 0.000 1.139 437 T CB -0.576 68.239 68.868 -0.087 0.000 0.871 437 T HN 0.088 nan 8.240 nan 0.000 0.454 438 L N -0.918 120.310 121.223 0.008 0.000 2.470 438 L HA 0.298 4.638 4.340 0.000 0.000 0.219 438 L C 1.702 178.592 176.870 0.035 0.000 1.071 438 L CA 0.432 55.305 54.840 0.054 0.000 0.850 438 L CB 0.033 42.167 42.059 0.125 0.000 1.040 438 L HN 0.195 nan 8.230 nan 0.000 0.475 439 L N -1.736 119.400 121.223 -0.144 0.000 2.577 439 L HA 0.237 4.577 4.340 0.000 0.000 0.225 439 L C 1.084 177.824 176.870 -0.218 0.000 1.053 439 L CA 0.042 54.736 54.840 -0.244 0.000 0.866 439 L CB 0.147 41.977 42.059 -0.382 0.000 1.132 439 L HN 0.049 nan 8.230 nan 0.000 0.486 440 R N 0.646 121.072 120.500 -0.124 0.000 3.333 440 R HA -0.241 4.099 4.340 0.000 0.000 0.256 440 R C 0.539 176.847 176.300 0.012 0.000 1.010 440 R CA 0.372 56.452 56.100 -0.034 0.000 0.680 440 R CB -1.062 29.234 30.300 -0.005 0.000 1.102 440 R HN 0.430 nan 8.270 nan 0.000 0.440 441 A N -0.085 122.642 122.820 -0.156 0.000 2.308 441 A HA 0.072 4.392 4.320 0.000 0.000 0.217 441 A C 1.404 178.902 177.584 -0.144 0.000 1.216 441 A CA 0.396 52.214 52.037 -0.365 0.000 0.864 441 A CB 0.153 18.594 19.000 -0.932 0.000 0.902 441 A HN 0.568 nan 8.150 nan 0.000 0.499 442 E N 0.559 120.747 120.200 -0.021 0.000 2.097 442 E HA -0.205 4.145 4.350 0.000 0.000 0.196 442 E C 1.520 178.157 176.600 0.061 0.000 1.000 442 E CA 1.640 58.067 56.400 0.045 0.000 0.804 442 E CB -0.182 29.535 29.700 0.029 0.000 0.740 442 E HN 0.560 nan 8.360 nan 0.000 0.454 443 N N 0.318 119.027 118.700 0.015 0.000 2.280 443 N HA -0.029 4.711 4.740 0.000 0.000 0.192 443 N C -0.662 174.832 175.510 -0.026 0.000 1.109 443 N CA 0.042 53.096 53.050 0.006 0.000 0.855 443 N CB 0.319 38.799 38.487 -0.012 0.000 0.974 443 N HN -0.015 nan 8.380 nan 0.000 0.482 444 E N 0.742 120.896 120.200 -0.077 0.000 2.502 444 E HA -0.048 4.302 4.350 0.000 0.000 0.261 444 E C 0.124 176.786 176.600 0.103 0.000 0.974 444 E CA 0.327 56.664 56.400 -0.105 0.000 0.936 444 E CB 0.208 29.747 29.700 -0.268 0.000 0.926 444 E HN 0.307 nan 8.360 nan 0.000 0.459 445 T N 0.392 114.995 114.554 0.082 0.000 2.902 445 T HA 0.452 4.802 4.350 0.000 0.000 0.301 445 T C 0.791 175.636 174.700 0.242 0.000 1.012 445 T CA -0.023 62.151 62.100 0.122 0.000 1.151 445 T CB 0.974 69.881 68.868 0.064 0.000 0.946 445 T HN 0.668 nan 8.240 nan 0.000 0.542 446 G N 2.271 111.172 108.800 0.169 0.000 2.265 446 G HA2 -0.017 3.943 3.960 0.000 0.000 0.246 446 G HA3 -0.017 3.943 3.960 0.000 0.000 0.246 446 G C -1.145 173.736 174.900 -0.032 0.000 1.299 446 G CA -0.679 44.490 45.100 0.116 0.000 1.117 446 G HN 0.939 nan 8.290 nan 0.000 0.485 447 N N 0.428 118.971 118.700 -0.262 0.000 2.426 447 N HA 0.448 5.188 4.740 0.000 0.000 0.275 447 N C 1.285 176.579 175.510 -0.360 0.000 1.019 447 N CA -0.100 52.793 53.050 -0.263 0.000 0.941 447 N CB 1.480 39.827 38.487 -0.233 0.000 1.123 447 N HN 0.633 nan 8.380 nan 0.000 0.486 448 M N 3.866 123.379 119.600 -0.145 0.000 2.081 448 M HA -0.035 4.445 4.480 0.000 0.000 0.261 448 M C 1.848 178.105 176.300 -0.071 0.000 1.075 448 M CA 1.573 56.841 55.300 -0.055 0.000 1.133 448 M CB -0.207 32.388 32.600 -0.008 0.000 1.330 448 M HN 0.693 nan 8.290 nan 0.000 0.414 449 A N 0.790 123.559 122.820 -0.085 0.000 1.940 449 A HA -0.247 4.073 4.320 0.000 0.000 0.221 449 A C 2.007 179.509 177.584 -0.137 0.000 1.190 449 A CA 2.290 54.277 52.037 -0.083 0.000 0.647 449 A CB -1.358 17.595 19.000 -0.077 0.000 0.821 449 A HN 0.652 nan 8.150 nan 0.000 0.457 450 I N -1.752 118.669 120.570 -0.248 0.000 2.202 450 I HA -0.213 3.957 4.170 0.000 0.000 0.242 450 I C 2.380 178.152 176.117 -0.575 0.000 1.091 450 I CA 1.292 62.323 61.300 -0.449 0.000 1.368 450 I CB -0.488 37.191 38.000 -0.534 0.000 1.058 450 I HN 0.369 nan 8.210 nan 0.000 0.410 451 H N -0.004 118.894 119.070 -0.287 0.000 2.462 451 H HA -0.011 4.546 4.556 0.000 0.000 0.292 451 H C 2.261 177.630 175.328 0.068 0.000 1.049 451 H CA 1.102 57.138 56.048 -0.020 0.000 1.334 451 H CB -0.218 29.635 29.762 0.152 0.000 1.404 451 H HN 0.339 nan 8.280 nan 0.000 0.544 452 M N -0.417 119.243 119.600 0.100 0.000 2.117 452 M HA -0.141 4.339 4.480 0.000 0.000 0.262 452 M C 2.368 178.718 176.300 0.083 0.000 1.065 452 M CA 1.070 56.415 55.300 0.076 0.000 1.114 452 M CB -0.024 32.594 32.600 0.029 0.000 1.361 452 M HN 0.004 nan 8.290 nan 0.000 0.408 453 V N -0.776 119.160 119.914 0.035 0.000 2.343 453 V HA -0.271 3.849 4.120 0.000 0.000 0.247 453 V C 2.146 178.363 176.094 0.205 0.000 1.051 453 V CA 1.607 63.949 62.300 0.070 0.000 1.036 453 V CB -0.953 30.880 31.823 0.017 0.000 0.654 453 V HN 0.331 nan 8.190 nan 0.000 0.451 454 Y N 1.656 122.054 120.300 0.164 0.000 2.097 454 Y HA -0.304 4.247 4.550 0.000 0.000 0.282 454 Y C 2.871 178.878 175.900 0.178 0.000 1.152 454 Y CA 1.681 59.891 58.100 0.183 0.000 1.136 454 Y CB -1.244 37.407 38.460 0.319 0.000 0.975 454 Y HN 0.519 nan 8.280 nan 0.000 0.498 455 Q N -0.436 119.597 119.800 0.389 0.000 2.119 455 Q HA -0.155 4.185 4.340 0.000 0.000 0.201 455 Q C 1.561 177.605 176.000 0.074 0.000 0.972 455 Q CA 1.576 57.496 55.803 0.195 0.000 0.847 455 Q CB -0.506 28.287 28.738 0.092 0.000 0.903 455 Q HN 0.287 nan 8.270 nan 0.000 0.433 456 N N 0.728 119.486 118.700 0.096 0.000 2.188 456 N HA -0.121 4.619 4.740 0.000 0.000 0.184 456 N C 1.843 177.398 175.510 0.075 0.000 1.018 456 N CA 1.300 54.394 53.050 0.074 0.000 0.858 456 N CB -0.174 38.355 38.487 0.070 0.000 0.989 456 N HN 0.300 nan 8.380 nan 0.000 0.426 457 Q N 0.518 120.375 119.800 0.095 0.000 2.119 457 Q HA 0.033 4.373 4.340 0.000 0.000 0.201 457 Q C 2.265 178.295 176.000 0.050 0.000 0.972 457 Q CA 0.662 56.513 55.803 0.080 0.000 0.847 457 Q CB -0.261 28.540 28.738 0.106 0.000 0.903 457 Q HN 0.479 nan 8.270 nan 0.000 0.433 458 I N 0.626 121.217 120.570 0.035 0.000 2.179 458 I HA -0.262 3.908 4.170 0.000 0.000 0.242 458 I C 2.377 178.460 176.117 -0.057 0.000 1.088 458 I CA 1.094 62.380 61.300 -0.024 0.000 1.357 458 I CB -0.475 37.462 38.000 -0.105 0.000 1.051 458 I HN 0.059 nan 8.210 nan 0.000 0.409 459 A N 0.429 123.229 122.820 -0.033 0.000 1.883 459 A HA -0.252 4.068 4.320 0.000 0.000 0.217 459 A C 2.242 179.880 177.584 0.090 0.000 1.186 459 A CA 1.855 53.948 52.037 0.093 0.000 0.624 459 A CB -0.677 18.414 19.000 0.153 0.000 0.822 459 A HN 0.445 nan 8.150 nan 0.000 0.444 460 E N -0.982 119.259 120.200 0.068 0.000 2.085 460 E HA -0.208 4.142 4.350 0.000 0.000 0.194 460 E C 1.939 178.553 176.600 0.024 0.000 0.994 460 E CA 1.298 57.733 56.400 0.059 0.000 0.801 460 E CB -0.234 29.499 29.700 0.055 0.000 0.743 460 E HN 0.495 nan 8.360 nan 0.000 0.453 461 L N 0.602 121.826 121.223 0.001 0.000 2.093 461 L HA -0.148 4.192 4.340 0.000 0.000 0.208 461 L C 2.137 178.972 176.870 -0.057 0.000 1.085 461 L CA 1.446 56.278 54.840 -0.013 0.000 0.755 461 L CB -0.183 41.876 42.059 -0.000 0.000 0.904 461 L HN 0.133 nan 8.230 nan 0.000 0.435 462 M N -1.512 117.986 119.600 -0.170 0.000 2.213 462 M HA -0.164 4.316 4.480 0.000 0.000 0.263 462 M C 2.204 178.344 176.300 -0.266 0.000 1.062 462 M CA 1.419 56.500 55.300 -0.366 0.000 1.105 462 M CB -1.196 30.751 32.600 -1.089 0.000 1.385 462 M HN 0.328 nan 8.290 nan 0.000 0.417 463 L N 0.542 121.682 121.223 -0.139 0.000 2.049 463 L HA -0.063 4.277 4.340 0.000 0.000 0.203 463 L C 2.643 179.569 176.870 0.092 0.000 1.074 463 L CA 2.205 57.096 54.840 0.084 0.000 0.749 463 L CB -0.976 41.167 42.059 0.140 0.000 0.907 463 L HN 0.390 nan 8.230 nan 0.000 0.439 464 S N -1.611 114.124 115.700 0.059 0.000 2.453 464 S HA 0.001 4.471 4.470 0.000 0.000 0.231 464 S C 1.092 175.733 174.600 0.069 0.000 1.005 464 S CA 0.634 58.869 58.200 0.058 0.000 0.949 464 S CB -0.308 62.916 63.200 0.040 0.000 0.774 464 S HN 0.512 nan 8.310 nan 0.000 0.510 465 E N 0.209 120.450 120.200 0.069 0.000 2.736 465 E HA 0.210 4.560 4.350 0.000 0.000 0.208 465 E C 0.184 176.842 176.600 0.097 0.000 0.996 465 E CA -0.355 56.081 56.400 0.059 0.000 1.104 465 E CB -0.138 29.568 29.700 0.009 0.000 1.111 465 E HN 0.645 nan 8.360 nan 0.000 0.455 466 Y N 2.003 122.343 120.300 0.066 0.000 2.102 466 Y HA -0.337 4.213 4.550 -0.000 0.000 0.280 466 Y C 2.117 178.135 175.900 0.197 0.000 1.178 466 Y CA 2.338 60.547 58.100 0.182 0.000 1.146 466 Y CB -0.075 38.448 38.460 0.106 0.000 0.968 466 Y HN -0.008 nan 8.280 nan 0.000 0.504 467 S N -0.063 115.691 115.700 0.091 0.000 2.368 467 S HA -0.209 4.261 4.470 0.000 0.000 0.225 467 S C 2.280 176.827 174.600 -0.088 0.000 1.030 467 S CA 1.919 60.110 58.200 -0.014 0.000 0.999 467 S CB -0.634 62.622 63.200 0.093 0.000 0.844 467 S HN 0.635 nan 8.310 nan 0.000 0.459 468 K N 1.073 121.438 120.400 -0.058 0.000 2.155 468 K HA 0.166 4.486 4.320 0.000 0.000 0.203 468 K C 1.816 178.325 176.600 -0.151 0.000 1.052 468 K CA 1.225 57.464 56.287 -0.081 0.000 0.948 468 K CB -0.934 31.535 32.500 -0.052 0.000 0.728 468 K HN 0.475 nan 8.250 nan 0.000 0.448 469 I N -1.366 119.078 120.570 -0.211 0.000 2.333 469 I HA 0.012 4.182 4.170 0.000 0.000 0.246 469 I C 1.446 177.203 176.117 -0.600 0.000 1.106 469 I CA 1.024 62.081 61.300 -0.407 0.000 1.411 469 I CB 0.159 37.874 38.000 -0.476 0.000 1.082 469 I HN 0.255 nan 8.210 nan 0.000 0.420 470 F N 0.836 120.549 119.950 -0.395 0.000 2.664 470 F HA 0.409 4.936 4.527 -0.000 0.000 0.303 470 F C 1.213 176.822 175.800 -0.319 0.000 1.092 470 F CA 0.158 57.910 58.000 -0.414 0.000 1.305 470 F CB -0.030 38.560 39.000 -0.682 0.000 1.054 470 F HN 0.097 nan 8.300 nan 0.000 0.565 471 G N 0.000 108.714 108.800 -0.144 0.000 5.446 471 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 471 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 471 G CA 0.000 45.051 45.100 -0.082 0.000 0.502 471 G HN 0.000 nan 8.290 nan 0.000 0.925