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 3n50_1_C DATA FIRST_RESID 251 DATA SEQUENCE EATPCIKAIS PSEGWTTGGA TVIIIGDNFF DGLQVVFGTM LVWSELITPH DATA SEQUENCE AIRVQTPPRH IPGVVEVTLS YKSKQFCKGA PGRFVYTALN EPTIDYGFQR DATA SEQUENCE LQKVIPRHPG DPERLPKEVL LKRAADLVEA LYGMXXXXXX XILKRAADIA DATA SEQUENCE EAL 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 251 E HA 0.000 nan 4.350 nan 0.000 0.291 251 E C 0.000 176.615 176.600 0.025 0.000 1.382 251 E CA 0.000 56.419 56.400 0.032 0.000 0.976 251 E CB 0.000 29.724 29.700 0.040 0.000 0.812 252 A N 1.662 124.487 122.820 0.009 0.000 3.052 252 A HA 0.239 4.559 4.320 -0.000 0.000 0.266 252 A C 0.199 177.781 177.584 -0.004 0.000 1.855 252 A CA 0.810 52.842 52.037 -0.009 0.000 1.473 252 A CB -0.996 17.985 19.000 -0.031 0.000 1.038 252 A HN 0.258 nan 8.150 nan 0.000 0.619 253 T N 1.936 116.501 114.554 0.017 0.000 2.845 253 T HA 0.503 4.853 4.350 -0.000 0.000 0.288 253 T C -2.747 171.937 174.700 -0.028 0.000 0.980 253 T CA -1.958 60.153 62.100 0.018 0.000 1.071 253 T CB 0.466 69.408 68.868 0.123 0.000 0.941 253 T HN 0.255 nan 8.240 nan 0.000 0.487 254 P HA 0.279 nan 4.420 nan 0.000 0.268 254 P C -0.748 176.596 177.300 0.074 0.000 1.205 254 P CA -0.389 62.684 63.100 -0.046 0.000 0.771 254 P CB 0.084 31.595 31.700 -0.316 0.000 0.858 255 C N 2.013 121.416 119.300 0.172 0.000 3.173 255 C HA 0.691 5.151 4.460 -0.000 0.000 0.310 255 C C -0.833 174.294 174.990 0.228 0.000 1.306 255 C CA -1.038 58.074 59.018 0.158 0.000 1.426 255 C CB 0.539 28.334 27.740 0.091 0.000 1.800 255 C HN 0.436 nan 8.230 nan 0.000 0.470 256 I N 3.045 123.716 120.570 0.168 0.000 2.354 256 I HA 0.328 4.498 4.170 -0.000 0.000 0.286 256 I C 0.776 176.958 176.117 0.108 0.000 1.007 256 I CA -0.256 61.148 61.300 0.173 0.000 1.167 256 I CB 1.580 39.648 38.000 0.114 0.000 1.320 256 I HN 0.738 nan 8.210 nan 0.000 0.458 257 K N 4.567 125.027 120.400 0.101 0.000 2.284 257 K HA 0.409 4.729 4.320 -0.000 0.000 0.198 257 K C 0.373 177.005 176.600 0.053 0.000 1.048 257 K CA 0.334 56.657 56.287 0.059 0.000 0.987 257 K CB 0.725 33.248 32.500 0.038 0.000 0.800 257 K HN 0.683 nan 8.250 nan 0.000 0.486 258 A N 0.761 123.623 122.820 0.071 0.000 2.586 258 A HA 0.595 4.915 4.320 -0.000 0.000 0.291 258 A C -1.652 175.979 177.584 0.079 0.000 1.062 258 A CA -0.746 51.327 52.037 0.060 0.000 0.666 258 A CB 1.113 20.140 19.000 0.044 0.000 1.281 258 A HN -0.009 nan 8.150 nan 0.000 0.421 259 I N 0.991 121.605 120.570 0.074 0.000 2.499 259 I HA 0.618 4.788 4.170 -0.000 0.000 0.288 259 I C -0.213 175.962 176.117 0.098 0.000 1.048 259 I CA -0.266 61.096 61.300 0.104 0.000 1.062 259 I CB 1.456 39.536 38.000 0.134 0.000 1.238 259 I HN 0.548 nan 8.210 nan 0.000 0.426 260 S N 7.557 123.319 115.700 0.104 0.000 2.672 260 S HA 0.653 5.123 4.470 -0.000 0.000 0.291 260 S C -2.585 172.077 174.600 0.103 0.000 1.145 260 S CA -1.041 57.209 58.200 0.083 0.000 1.013 260 S CB 1.855 65.087 63.200 0.055 0.000 1.017 260 S HN 0.268 nan 8.310 nan 0.000 0.487 261 P HA 0.196 nan 4.420 nan 0.000 0.274 261 P C 0.199 177.563 177.300 0.106 0.000 1.260 261 P CA -0.278 62.865 63.100 0.072 0.000 0.793 261 P CB 0.445 32.175 31.700 0.050 0.000 1.048 262 S N -2.876 112.796 115.700 -0.047 0.000 2.539 262 S HA 0.217 4.687 4.470 -0.000 0.000 0.221 262 S C 0.173 174.367 174.600 -0.676 0.000 0.987 262 S CA -0.172 57.938 58.200 -0.149 0.000 0.929 262 S CB -0.281 62.852 63.200 -0.113 0.000 0.832 262 S HN 0.405 nan 8.310 nan 0.000 0.492 263 E N -0.123 119.679 120.200 -0.664 0.000 2.343 263 E HA 0.729 5.079 4.350 -0.000 0.000 0.270 263 E C -0.508 175.671 176.600 -0.703 0.000 0.895 263 E CA -1.136 54.742 56.400 -0.870 0.000 0.767 263 E CB 2.174 31.570 29.700 -0.507 0.000 1.248 263 E HN 0.330 nan 8.360 nan 0.000 0.440 264 G N 0.643 109.037 108.800 -0.677 0.000 2.623 264 G HA2 0.383 4.343 3.960 -0.000 0.000 0.290 264 G HA3 0.383 4.343 3.960 -0.000 0.000 0.290 264 G C -1.835 172.919 174.900 -0.244 0.000 1.437 264 G CA -0.949 43.979 45.100 -0.287 0.000 0.798 264 G HN 0.380 nan 8.290 nan 0.000 0.488 265 W N -0.142 121.221 121.300 0.105 0.000 2.129 265 W HA 0.394 5.054 4.660 -0.000 0.000 0.349 265 W C 1.971 178.685 176.519 0.326 0.000 1.279 265 W CA 0.240 57.683 57.345 0.164 0.000 1.306 265 W CB 1.036 30.567 29.460 0.119 0.000 1.140 265 W HN 0.633 nan 8.180 nan 0.000 0.613 266 T N -3.928 110.993 114.554 0.612 0.000 3.085 266 T HA -0.157 4.193 4.350 -0.000 0.000 0.263 266 T C 1.465 176.355 174.700 0.316 0.000 1.127 266 T CA 1.278 63.670 62.100 0.487 0.000 1.103 266 T CB -0.754 68.282 68.868 0.280 0.000 0.921 266 T HN 0.562 nan 8.240 nan 0.000 0.510 267 T N -1.144 113.590 114.554 0.300 0.000 3.035 267 T HA 0.373 4.723 4.350 -0.000 0.000 0.268 267 T C 1.537 176.343 174.700 0.177 0.000 1.109 267 T CA 0.300 62.503 62.100 0.172 0.000 1.119 267 T CB -1.084 67.848 68.868 0.108 0.000 0.900 267 T HN 1.084 nan 8.240 nan 0.000 0.503 268 G N 0.384 109.353 108.800 0.281 0.000 2.804 268 G HA2 0.277 4.237 3.960 -0.000 0.000 0.230 268 G HA3 0.277 4.237 3.960 -0.000 0.000 0.230 268 G C 0.668 175.647 174.900 0.132 0.000 1.386 268 G CA 0.011 45.247 45.100 0.228 0.000 0.875 268 G HN 1.709 nan 8.290 nan 0.000 0.557 269 G N -2.311 106.525 108.800 0.060 0.000 2.179 269 G HA2 0.320 4.280 3.960 -0.000 0.000 0.220 269 G HA3 0.320 4.280 3.960 -0.000 0.000 0.220 269 G C 0.855 175.768 174.900 0.021 0.000 0.990 269 G CA 1.109 46.220 45.100 0.017 0.000 0.646 269 G HN 2.586 nan 8.290 nan 0.000 0.517 270 A N 0.548 123.395 122.820 0.045 0.000 2.401 270 A HA 0.664 4.984 4.320 -0.000 0.000 0.259 270 A C 0.680 178.279 177.584 0.026 0.000 1.103 270 A CA 0.963 53.036 52.037 0.059 0.000 0.789 270 A CB 0.378 19.445 19.000 0.112 0.000 1.035 270 A HN 0.701 nan 8.150 nan 0.000 0.491 271 T N 2.385 116.967 114.554 0.047 0.000 2.761 271 T HA 0.465 4.814 4.350 -0.000 0.000 0.296 271 T C -0.209 174.538 174.700 0.078 0.000 0.934 271 T CA 0.015 62.153 62.100 0.063 0.000 1.091 271 T CB 0.355 69.263 68.868 0.066 0.000 0.896 271 T HN 0.429 nan 8.240 nan 0.000 0.515 272 V N 5.042 125.002 119.914 0.077 0.000 2.735 272 V HA 0.470 4.590 4.120 -0.000 0.000 0.310 272 V C -0.532 175.617 176.094 0.091 0.000 1.061 272 V CA -1.044 61.315 62.300 0.098 0.000 0.913 272 V CB 2.110 33.992 31.823 0.099 0.000 1.005 272 V HN 0.694 nan 8.190 nan 0.000 0.428 273 I N 4.837 125.465 120.570 0.097 0.000 2.359 273 I HA 0.456 4.626 4.170 -0.000 0.000 0.294 273 I C 0.002 176.180 176.117 0.100 0.000 0.987 273 I CA -0.448 60.905 61.300 0.088 0.000 1.225 273 I CB 1.505 39.555 38.000 0.083 0.000 1.366 273 I HN 0.416 nan 8.210 nan 0.000 0.466 274 I N 6.976 127.604 120.570 0.096 0.000 2.331 274 I HA 0.376 4.546 4.170 -0.000 0.000 0.292 274 I C -0.131 176.132 176.117 0.243 0.000 0.998 274 I CA -0.442 60.932 61.300 0.123 0.000 1.267 274 I CB 1.140 39.156 38.000 0.027 0.000 1.386 274 I HN 0.330 nan 8.210 nan 0.000 0.476 275 I N 5.793 126.496 120.570 0.221 0.000 2.389 275 I HA 0.667 4.837 4.170 -0.000 0.000 0.288 275 I C 0.483 176.707 176.117 0.178 0.000 0.999 275 I CA -0.050 61.366 61.300 0.193 0.000 1.129 275 I CB 1.686 39.745 38.000 0.098 0.000 1.288 275 I HN 0.754 nan 8.210 nan 0.000 0.444 276 G N 4.584 113.395 108.800 0.018 0.000 2.677 276 G HA2 0.388 4.348 3.960 -0.000 0.000 0.283 276 G HA3 0.388 4.348 3.960 -0.000 0.000 0.283 276 G C -1.986 172.594 174.900 -0.533 0.000 1.221 276 G CA -0.373 44.647 45.100 -0.134 0.000 0.851 276 G HN 0.367 nan 8.290 nan 0.000 0.504 277 D N 0.521 120.604 120.400 -0.529 0.000 2.433 277 D HA 0.447 5.086 4.640 -0.000 0.000 0.236 277 D C -0.304 175.647 176.300 -0.582 0.000 1.026 277 D CA -0.343 53.344 54.000 -0.520 0.000 0.884 277 D CB 1.576 42.284 40.800 -0.153 0.000 1.384 277 D HN 0.360 nan 8.370 nan 0.000 0.477 278 N N 0.718 119.084 118.700 -0.557 0.000 2.783 278 N HA -0.171 4.569 4.740 -0.000 0.000 0.247 278 N C -0.667 174.868 175.510 0.041 0.000 1.089 278 N CA 0.524 53.446 53.050 -0.214 0.000 0.690 278 N CB -1.197 37.239 38.487 -0.086 0.000 0.991 278 N HN 0.235 nan 8.380 nan 0.000 0.552 279 F N 0.765 120.586 119.950 -0.216 0.000 2.368 279 F HA 0.695 5.222 4.527 -0.000 0.000 0.315 279 F C 1.109 176.834 175.800 -0.126 0.000 1.145 279 F CA -0.960 56.876 58.000 -0.273 0.000 1.095 279 F CB 0.272 39.101 39.000 -0.286 0.000 1.286 279 F HN 0.073 nan 8.300 nan 0.000 0.530 280 F N -2.285 117.635 119.950 -0.050 0.000 2.741 280 F HA 0.410 4.937 4.527 -0.000 0.000 0.311 280 F C -1.012 174.683 175.800 -0.176 0.000 1.149 280 F CA -1.614 56.307 58.000 -0.132 0.000 0.930 280 F CB 0.297 39.182 39.000 -0.192 0.000 1.312 280 F HN 0.157 nan 8.300 nan 0.000 0.450 281 D N 0.898 121.339 120.400 0.068 0.000 2.506 281 D HA 0.383 5.023 4.640 -0.000 0.000 0.234 281 D C 1.249 177.523 176.300 -0.043 0.000 1.143 281 D CA 2.431 56.417 54.000 -0.023 0.000 0.871 281 D CB 1.109 41.923 40.800 0.024 0.000 1.190 281 D HN 1.164 nan 8.370 nan 0.000 0.459 282 G N 1.893 110.620 108.800 -0.122 0.000 2.205 282 G HA2 -0.293 3.666 3.960 -0.000 0.000 0.261 282 G HA3 -0.293 3.666 3.960 -0.000 0.000 0.261 282 G C 0.397 175.178 174.900 -0.198 0.000 0.980 282 G CA 0.380 45.448 45.100 -0.054 0.000 0.632 282 G HN 0.550 nan 8.290 nan 0.000 0.533 283 L N 1.186 122.016 121.223 -0.655 0.000 2.477 283 L HA 0.681 5.020 4.340 -0.000 0.000 0.272 283 L C 0.317 176.945 176.870 -0.403 0.000 1.157 283 L CA -0.130 54.235 54.840 -0.791 0.000 0.889 283 L CB 0.769 41.945 42.059 -1.472 0.000 1.158 283 L HN 0.327 nan 8.230 nan 0.000 0.473 284 Q N 2.682 122.380 119.800 -0.169 0.000 2.205 284 Q HA 0.684 5.024 4.340 -0.000 0.000 0.249 284 Q C -1.240 174.684 176.000 -0.126 0.000 0.948 284 Q CA -0.415 55.310 55.803 -0.129 0.000 0.895 284 Q CB 2.019 30.745 28.738 -0.020 0.000 1.249 284 Q HN 0.569 nan 8.270 nan 0.000 0.458 285 V N 1.777 121.621 119.914 -0.117 0.000 2.555 285 V HA 0.578 4.698 4.120 -0.000 0.000 0.302 285 V C -0.920 175.198 176.094 0.041 0.000 1.038 285 V CA -0.776 61.487 62.300 -0.061 0.000 0.887 285 V CB 1.991 33.763 31.823 -0.085 0.000 0.991 285 V HN 0.523 nan 8.190 nan 0.000 0.434 286 V N 4.753 124.727 119.914 0.098 0.000 2.407 286 V HA 0.434 4.554 4.120 -0.000 0.000 0.291 286 V C -0.782 175.457 176.094 0.243 0.000 1.018 286 V CA -0.436 61.950 62.300 0.143 0.000 0.842 286 V CB 1.541 33.413 31.823 0.081 0.000 0.996 286 V HN 0.681 nan 8.190 nan 0.000 0.426 287 F N 5.000 124.948 119.950 -0.003 0.000 2.451 287 F HA 0.593 5.120 4.527 -0.000 0.000 0.356 287 F C 1.302 177.122 175.800 0.034 0.000 1.178 287 F CA 0.629 58.642 58.000 0.023 0.000 1.210 287 F CB 0.430 39.447 39.000 0.028 0.000 1.504 287 F HN 0.817 nan 8.300 nan 0.000 0.598 288 G N 2.460 111.312 108.800 0.087 0.000 4.766 288 G HA2 -0.429 3.531 3.960 -0.000 0.000 0.314 288 G HA3 -0.429 3.531 3.960 -0.000 0.000 0.314 288 G C 1.135 176.072 174.900 0.062 0.000 1.427 288 G CA 0.958 46.095 45.100 0.063 0.000 1.024 288 G HN 0.704 nan 8.290 nan 0.000 0.754 289 T N -2.548 112.048 114.554 0.071 0.000 3.048 289 T HA 0.505 4.855 4.350 -0.000 0.000 0.254 289 T C 1.264 175.997 174.700 0.055 0.000 0.942 289 T CA 0.702 62.833 62.100 0.052 0.000 0.931 289 T CB 0.135 69.024 68.868 0.036 0.000 1.220 289 T HN 0.455 nan 8.240 nan 0.000 0.503 290 M N 2.052 121.692 119.600 0.067 0.000 2.249 290 M HA 0.333 4.813 4.480 -0.000 0.000 0.340 290 M C -0.129 176.209 176.300 0.064 0.000 1.166 290 M CA 0.011 55.343 55.300 0.055 0.000 1.115 290 M CB 0.103 32.730 32.600 0.045 0.000 1.606 290 M HN 0.250 nan 8.290 nan 0.000 0.448 291 L N 3.237 124.482 121.223 0.037 0.000 2.292 291 L HA 0.415 4.755 4.340 -0.000 0.000 0.284 291 L C 0.142 177.013 176.870 0.002 0.000 1.065 291 L CA -0.748 54.108 54.840 0.027 0.000 0.806 291 L CB 1.201 43.271 42.059 0.019 0.000 1.175 291 L HN 0.571 nan 8.230 nan 0.000 0.431 292 V N 0.172 120.069 119.914 -0.028 0.000 2.966 292 V HA 0.448 4.567 4.120 -0.000 0.000 0.317 292 V C -0.649 175.438 176.094 -0.011 0.000 1.070 292 V CA -1.016 61.235 62.300 -0.081 0.000 1.008 292 V CB 1.547 33.191 31.823 -0.298 0.000 1.070 292 V HN 0.820 nan 8.190 nan 0.000 0.457 293 W N 3.212 124.424 121.300 -0.147 0.000 2.253 293 W HA 0.573 5.233 4.660 -0.000 0.000 0.322 293 W C 0.228 176.678 176.519 -0.114 0.000 1.342 293 W CA 0.872 58.153 57.345 -0.108 0.000 1.218 293 W CB 0.707 30.109 29.460 -0.095 0.000 1.205 293 W HN 1.011 nan 8.180 nan 0.000 0.551 294 S N 3.968 119.075 115.700 -0.989 0.000 2.627 294 S HA 0.675 5.145 4.470 -0.000 0.000 0.283 294 S C -1.309 172.534 174.600 -1.262 0.000 1.127 294 S CA -1.187 56.430 58.200 -0.972 0.000 0.863 294 S CB 2.342 65.243 63.200 -0.498 0.000 1.121 294 S HN 0.638 nan 8.310 nan 0.000 0.479 295 E N 0.127 119.820 120.200 -0.844 0.000 2.347 295 E HA 0.399 4.749 4.350 -0.000 0.000 0.285 295 E C -1.970 174.449 176.600 -0.301 0.000 0.925 295 E CA -0.665 55.398 56.400 -0.561 0.000 0.779 295 E CB 1.786 31.181 29.700 -0.509 0.000 1.233 295 E HN 0.600 nan 8.360 nan 0.000 0.414 296 L N 5.218 126.317 121.223 -0.206 0.000 2.380 296 L HA 0.339 4.679 4.340 -0.000 0.000 0.273 296 L C 0.151 176.994 176.870 -0.045 0.000 1.138 296 L CA 0.556 55.326 54.840 -0.117 0.000 0.832 296 L CB 0.611 42.612 42.059 -0.096 0.000 1.124 296 L HN 0.758 nan 8.230 nan 0.000 0.454 297 I N 1.342 121.915 120.570 0.005 0.000 2.900 297 I HA 0.130 4.300 4.170 -0.000 0.000 0.251 297 I C 0.544 176.685 176.117 0.040 0.000 1.102 297 I CA 0.782 62.099 61.300 0.029 0.000 1.457 297 I CB 0.255 38.284 38.000 0.047 0.000 1.285 297 I HN 0.765 nan 8.210 nan 0.000 0.459 298 T N -3.106 111.485 114.554 0.062 0.000 2.812 298 T HA 0.365 4.715 4.350 -0.000 0.000 0.294 298 T C -2.511 172.215 174.700 0.043 0.000 1.159 298 T CA -1.630 60.505 62.100 0.058 0.000 1.008 298 T CB 1.464 70.379 68.868 0.079 0.000 1.289 298 T HN -0.279 nan 8.240 nan 0.000 0.514 299 P HA 0.030 nan 4.420 nan 0.000 0.234 299 P C 0.557 177.472 177.300 -0.641 0.000 1.162 299 P CA 0.929 63.898 63.100 -0.218 0.000 0.759 299 P CB -0.189 31.357 31.700 -0.257 0.000 0.813 300 H N -2.789 116.133 119.070 -0.247 0.000 3.233 300 H HA 0.553 5.108 4.556 -0.000 0.000 0.263 300 H C 0.207 175.424 175.328 -0.185 0.000 1.168 300 H CA -0.093 55.689 56.048 -0.442 0.000 1.159 300 H CB 1.166 30.772 29.762 -0.261 0.000 1.593 300 H HN -0.011 nan 8.280 nan 0.000 0.580 301 A N 1.604 124.533 122.820 0.182 0.000 2.408 301 A HA 0.583 4.903 4.320 -0.000 0.000 0.295 301 A C -0.846 176.886 177.584 0.245 0.000 1.040 301 A CA -0.481 51.711 52.037 0.257 0.000 0.707 301 A CB 1.251 20.331 19.000 0.134 0.000 1.235 301 A HN 0.150 nan 8.150 nan 0.000 0.418 302 I N 1.767 122.440 120.570 0.171 0.000 2.433 302 I HA 0.466 4.635 4.170 -0.000 0.000 0.292 302 I C 0.429 176.518 176.117 -0.046 0.000 1.001 302 I CA -0.602 60.669 61.300 -0.047 0.000 1.119 302 I CB 1.948 39.779 38.000 -0.281 0.000 1.289 302 I HN 0.741 nan 8.210 nan 0.000 0.438 303 R N 6.151 126.603 120.500 -0.080 0.000 2.202 303 R HA 0.542 4.882 4.340 -0.000 0.000 0.334 303 R C -0.808 175.446 176.300 -0.076 0.000 1.036 303 R CA -0.356 55.735 56.100 -0.015 0.000 0.878 303 R CB 1.080 31.419 30.300 0.064 0.000 1.067 303 R HN 0.594 nan 8.270 nan 0.000 0.457 304 V N 1.803 121.730 119.914 0.022 0.000 3.096 304 V HA 0.546 4.666 4.120 -0.000 0.000 0.319 304 V C -1.127 175.074 176.094 0.180 0.000 1.103 304 V CA -0.849 61.476 62.300 0.042 0.000 1.016 304 V CB 1.866 33.656 31.823 -0.056 0.000 1.090 304 V HN 0.876 nan 8.190 nan 0.000 0.449 305 Q N 1.824 121.742 119.800 0.196 0.000 2.310 305 Q HA 0.528 4.868 4.340 -0.000 0.000 0.270 305 Q C -0.303 175.590 176.000 -0.178 0.000 1.025 305 Q CA -0.371 55.455 55.803 0.040 0.000 0.772 305 Q CB 1.737 30.494 28.738 0.032 0.000 1.253 305 Q HN 1.154 nan 8.270 nan 0.000 0.450 306 T N 2.377 116.776 114.554 -0.258 0.000 2.930 306 T HA 0.408 4.758 4.350 -0.000 0.000 0.306 306 T C -2.315 172.281 174.700 -0.173 0.000 1.045 306 T CA -1.089 60.770 62.100 -0.402 0.000 1.134 306 T CB 0.522 69.196 68.868 -0.323 0.000 0.961 306 T HN 0.416 nan 8.240 nan 0.000 0.545 307 P HA 0.444 nan 4.420 nan 0.000 0.282 307 P C -2.675 174.668 177.300 0.072 0.000 1.259 307 P CA -2.185 60.885 63.100 -0.051 0.000 0.826 307 P CB -0.390 31.255 31.700 -0.091 0.000 1.064 308 P HA 0.233 nan 4.420 nan 0.000 0.269 308 P C -0.253 176.944 177.300 -0.172 0.000 1.215 308 P CA 0.253 63.343 63.100 -0.017 0.000 0.780 308 P CB 0.583 32.242 31.700 -0.069 0.000 0.898 309 R N 0.686 121.047 120.500 -0.231 0.000 2.771 309 R HA 0.328 4.668 4.340 -0.000 0.000 0.274 309 R C 0.724 176.874 176.300 -0.249 0.000 0.987 309 R CA -0.566 55.312 56.100 -0.370 0.000 0.908 309 R CB 1.208 31.121 30.300 -0.645 0.000 1.213 309 R HN 0.598 nan 8.270 nan 0.000 0.468 310 H N 0.363 119.398 119.070 -0.058 0.000 2.399 310 H HA 0.182 4.738 4.556 -0.000 0.000 0.300 310 H C 0.026 175.354 175.328 -0.001 0.000 1.048 310 H CA 0.644 56.683 56.048 -0.015 0.000 1.370 310 H CB 0.413 30.168 29.762 -0.011 0.000 1.428 310 H HN 0.157 nan 8.280 nan 0.000 0.534 311 I N 2.061 122.692 120.570 0.102 0.000 2.339 311 I HA 0.208 4.378 4.170 -0.000 0.000 0.290 311 I C -2.169 173.978 176.117 0.051 0.000 0.994 311 I CA -2.487 58.858 61.300 0.074 0.000 1.191 311 I CB 1.454 39.491 38.000 0.063 0.000 1.343 311 I HN -0.066 nan 8.210 nan 0.000 0.458 312 P HA 0.446 nan 4.420 nan 0.000 0.269 312 P C 0.080 177.453 177.300 0.121 0.000 1.217 312 P CA -0.010 63.174 63.100 0.140 0.000 0.783 312 P CB 0.593 32.381 31.700 0.146 0.000 0.898 313 G N -1.019 107.878 108.800 0.161 0.000 2.359 313 G HA2 0.081 4.041 3.960 -0.000 0.000 0.303 313 G HA3 0.081 4.041 3.960 -0.000 0.000 0.303 313 G C -1.312 173.676 174.900 0.148 0.000 1.293 313 G CA -0.874 44.297 45.100 0.118 0.000 0.964 313 G HN 0.402 nan 8.290 nan 0.000 0.531 314 V N 0.274 120.242 119.914 0.089 0.000 2.637 314 V HA 0.478 4.597 4.120 -0.000 0.000 0.296 314 V C 1.058 177.219 176.094 0.111 0.000 1.046 314 V CA 0.415 62.763 62.300 0.081 0.000 1.066 314 V CB 0.869 32.711 31.823 0.032 0.000 0.968 314 V HN 1.769 nan 8.190 nan 0.000 0.483 315 V N 3.428 123.429 119.914 0.144 0.000 2.680 315 V HA 0.653 4.773 4.120 -0.000 0.000 0.309 315 V C -0.347 175.738 176.094 -0.015 0.000 1.052 315 V CA -0.694 61.661 62.300 0.092 0.000 0.908 315 V CB 2.057 33.985 31.823 0.175 0.000 1.001 315 V HN 0.911 nan 8.190 nan 0.000 0.431 316 E N 3.238 123.415 120.200 -0.038 0.000 2.283 316 E HA 0.555 4.905 4.350 -0.000 0.000 0.278 316 E C -1.072 175.442 176.600 -0.143 0.000 1.027 316 E CA -0.651 55.708 56.400 -0.067 0.000 0.843 316 E CB 2.149 31.834 29.700 -0.023 0.000 1.062 316 E HN 0.656 nan 8.360 nan 0.000 0.401 317 V N 3.160 122.971 119.914 -0.172 0.000 2.398 317 V HA 0.347 4.467 4.120 -0.000 0.000 0.286 317 V C 0.130 176.189 176.094 -0.058 0.000 1.026 317 V CA -0.448 61.732 62.300 -0.200 0.000 0.868 317 V CB 1.343 32.986 31.823 -0.301 0.000 0.982 317 V HN 0.845 nan 8.190 nan 0.000 0.443 318 T N 3.054 117.603 114.554 -0.009 0.000 2.901 318 T HA 0.839 5.189 4.350 -0.000 0.000 0.293 318 T C -0.760 173.964 174.700 0.040 0.000 1.084 318 T CA -0.847 61.270 62.100 0.029 0.000 1.008 318 T CB 1.785 70.677 68.868 0.040 0.000 1.170 318 T HN 0.282 nan 8.240 nan 0.000 0.509 319 L N 1.323 122.594 121.223 0.080 0.000 2.313 319 L HA 0.884 5.224 4.340 -0.000 0.000 0.268 319 L C 0.086 177.107 176.870 0.250 0.000 1.010 319 L CA -0.955 53.937 54.840 0.087 0.000 0.814 319 L CB 2.014 44.069 42.059 -0.006 0.000 1.304 319 L HN 1.049 nan 8.230 nan 0.000 0.441 320 S N 0.038 115.889 115.700 0.251 0.000 2.535 320 S HA 0.587 5.057 4.470 -0.000 0.000 0.272 320 S C -1.786 173.057 174.600 0.405 0.000 1.149 320 S CA -0.694 57.682 58.200 0.293 0.000 0.888 320 S CB 1.709 64.974 63.200 0.109 0.000 1.110 320 S HN 0.511 nan 8.310 nan 0.000 0.463 321 Y N 2.403 122.906 120.300 0.338 0.000 2.331 321 Y HA 0.506 5.055 4.550 -0.000 0.000 0.326 321 Y C -0.376 175.630 175.900 0.177 0.000 1.020 321 Y CA -0.991 57.289 58.100 0.301 0.000 1.136 321 Y CB 1.163 39.949 38.460 0.544 0.000 1.157 321 Y HN 1.019 nan 8.280 nan 0.000 0.444 322 K N 4.821 125.091 120.400 -0.218 0.000 4.007 322 K HA -0.262 4.058 4.320 -0.000 0.000 0.279 322 K C 0.733 177.261 176.600 -0.119 0.000 0.919 322 K CA 1.068 57.201 56.287 -0.258 0.000 0.800 322 K CB -1.317 30.909 32.500 -0.458 0.000 1.572 322 K HN 0.948 nan 8.250 nan 0.000 0.443 323 S N -2.108 113.554 115.700 -0.063 0.000 2.242 323 S HA -0.295 4.175 4.470 -0.000 0.000 0.233 323 S C 0.624 175.174 174.600 -0.084 0.000 1.183 323 S CA 2.003 60.168 58.200 -0.058 0.000 1.639 323 S CB -0.642 62.523 63.200 -0.059 0.000 2.135 323 S HN 0.693 nan 8.310 nan 0.000 0.602 324 K N 2.255 122.588 120.400 -0.111 0.000 2.350 324 K HA 0.249 4.568 4.320 -0.000 0.000 0.279 324 K C -0.040 176.326 176.600 -0.390 0.000 1.027 324 K CA 0.160 56.312 56.287 -0.225 0.000 0.969 324 K CB 0.417 32.791 32.500 -0.210 0.000 0.954 324 K HN 0.345 nan 8.250 nan 0.000 0.474 325 Q N 3.257 122.772 119.800 -0.475 0.000 2.342 325 Q HA 0.378 4.718 4.340 -0.000 0.000 0.267 325 Q C -1.454 174.201 176.000 -0.575 0.000 1.038 325 Q CA -0.801 54.757 55.803 -0.408 0.000 0.832 325 Q CB 1.045 29.691 28.738 -0.153 0.000 1.323 325 Q HN 0.485 nan 8.270 nan 0.000 0.448 326 F N -0.152 119.825 119.950 0.045 0.000 2.579 326 F HA 0.385 4.912 4.527 -0.000 0.000 0.324 326 F C 0.611 176.430 175.800 0.031 0.000 1.058 326 F CA -0.694 57.334 58.000 0.048 0.000 0.944 326 F CB 1.543 40.582 39.000 0.064 0.000 1.245 326 F HN 0.763 nan 8.300 nan 0.000 0.477 327 C N 0.894 120.333 119.300 0.231 0.000 4.593 327 C HA -0.199 4.261 4.460 -0.000 0.000 0.263 327 C C 2.323 177.362 174.990 0.082 0.000 1.378 327 C CA 0.178 59.279 59.018 0.139 0.000 1.666 327 C CB -1.795 26.021 27.740 0.128 0.000 1.603 327 C HN 0.905 nan 8.230 nan 0.000 0.704 328 K N 0.887 121.325 120.400 0.064 0.000 2.280 328 K HA -0.038 4.282 4.320 -0.000 0.000 0.202 328 K C 1.913 178.532 176.600 0.031 0.000 1.047 328 K CA 1.742 58.050 56.287 0.034 0.000 0.942 328 K CB -0.513 31.995 32.500 0.014 0.000 0.739 328 K HN 0.780 nan 8.250 nan 0.000 0.457 329 G N -0.329 108.495 108.800 0.041 0.000 2.411 329 G HA2 0.021 3.981 3.960 -0.000 0.000 0.213 329 G HA3 0.021 3.981 3.960 -0.000 0.000 0.213 329 G C 0.251 175.171 174.900 0.034 0.000 1.166 329 G CA 0.579 45.700 45.100 0.035 0.000 0.802 329 G HN 0.316 nan 8.290 nan 0.000 0.533 330 A N 0.987 123.833 122.820 0.043 0.000 2.763 330 A HA 0.722 5.042 4.320 -0.000 0.000 0.325 330 A C -2.816 174.792 177.584 0.040 0.000 1.209 330 A CA -1.099 50.961 52.037 0.038 0.000 0.764 330 A CB 1.420 20.445 19.000 0.041 0.000 1.120 330 A HN 0.151 nan 8.150 nan 0.000 0.463 331 P HA 0.478 nan 4.420 nan 0.000 0.281 331 P C 0.633 177.937 177.300 0.007 0.000 1.264 331 P CA -0.140 62.970 63.100 0.017 0.000 0.824 331 P CB 1.058 32.761 31.700 0.004 0.000 1.092 332 G N 0.758 109.554 108.800 -0.007 0.000 2.569 332 G HA2 0.340 4.300 3.960 -0.000 0.000 0.249 332 G HA3 0.340 4.300 3.960 -0.000 0.000 0.249 332 G C -0.692 174.186 174.900 -0.036 0.000 1.216 332 G CA -0.431 44.660 45.100 -0.015 0.000 0.845 332 G HN 0.509 nan 8.290 nan 0.000 0.568 333 R N 1.060 121.551 120.500 -0.014 0.000 2.467 333 R HA 0.363 4.703 4.340 -0.000 0.000 0.299 333 R C -1.792 174.514 176.300 0.010 0.000 1.120 333 R CA -0.686 55.406 56.100 -0.014 0.000 0.940 333 R CB 0.616 30.907 30.300 -0.016 0.000 1.161 333 R HN 0.397 nan 8.270 nan 0.000 0.506 334 F N 4.713 124.563 119.950 -0.166 0.000 2.444 334 F HA 0.427 4.954 4.527 -0.000 0.000 0.342 334 F C -0.922 174.820 175.800 -0.096 0.000 1.121 334 F CA -0.698 57.203 58.000 -0.165 0.000 0.997 334 F CB 1.458 40.292 39.000 -0.277 0.000 1.130 334 F HN 0.083 nan 8.300 nan 0.000 0.454 335 V N 7.343 126.875 119.914 -0.636 0.000 2.350 335 V HA 0.189 4.308 4.120 -0.000 0.000 0.276 335 V C -0.718 175.108 176.094 -0.446 0.000 1.028 335 V CA -0.591 61.495 62.300 -0.356 0.000 0.860 335 V CB 0.587 32.243 31.823 -0.277 0.000 0.990 335 V HN 0.602 nan 8.190 nan 0.000 0.453 336 Y N 3.359 123.624 120.300 -0.060 0.000 2.316 336 Y HA 0.484 5.034 4.550 -0.000 0.000 0.331 336 Y C 0.948 176.855 175.900 0.011 0.000 1.083 336 Y CA 0.075 58.210 58.100 0.058 0.000 1.206 336 Y CB 1.645 40.226 38.460 0.202 0.000 1.195 336 Y HN 0.704 nan 8.280 nan 0.000 0.497 337 T N 0.725 115.356 114.554 0.129 0.000 2.908 337 T HA 0.909 5.259 4.350 -0.000 0.000 0.290 337 T C -0.908 174.010 174.700 0.364 0.000 1.034 337 T CA -0.874 61.305 62.100 0.133 0.000 1.010 337 T CB 1.662 70.491 68.868 -0.065 0.000 1.068 337 T HN 0.750 nan 8.240 nan 0.000 0.481 338 A N 2.956 125.998 122.820 0.370 0.000 2.355 338 A HA 0.674 4.994 4.320 -0.000 0.000 0.317 338 A C 1.143 178.953 177.584 0.377 0.000 1.094 338 A CA -0.958 51.317 52.037 0.397 0.000 0.764 338 A CB 1.026 20.171 19.000 0.241 0.000 1.230 338 A HN 0.975 nan 8.150 nan 0.000 0.448 339 L N 1.123 122.488 121.223 0.237 0.000 2.187 339 L HA -0.188 4.152 4.340 -0.000 0.000 0.213 339 L C 1.621 178.540 176.870 0.082 0.000 1.100 339 L CA 1.089 55.969 54.840 0.068 0.000 0.765 339 L CB -0.266 41.650 42.059 -0.239 0.000 0.904 339 L HN 0.778 nan 8.230 nan 0.000 0.437 340 N N 0.227 118.978 118.700 0.086 0.000 2.244 340 N HA -0.120 4.620 4.740 -0.000 0.000 0.183 340 N C 0.309 175.885 175.510 0.109 0.000 1.016 340 N CA 0.474 53.569 53.050 0.075 0.000 0.866 340 N CB -0.234 38.295 38.487 0.070 0.000 0.980 340 N HN 0.352 nan 8.380 nan 0.000 0.430 341 E N 1.259 121.545 120.200 0.143 0.000 2.820 341 E HA -0.116 4.234 4.350 -0.000 0.000 0.251 341 E C -1.509 175.174 176.600 0.138 0.000 0.944 341 E CA -0.807 55.674 56.400 0.136 0.000 0.955 341 E CB 0.521 30.312 29.700 0.152 0.000 0.904 341 E HN 0.200 nan 8.360 nan 0.000 0.513 342 P HA -0.304 nan 4.420 nan 0.000 0.217 342 P C 1.543 178.934 177.300 0.152 0.000 1.158 342 P CA 2.076 65.238 63.100 0.104 0.000 0.887 342 P CB -0.036 31.698 31.700 0.057 0.000 0.792 343 T N -3.184 111.455 114.554 0.141 0.000 2.746 343 T HA -0.132 4.218 4.350 -0.000 0.000 0.267 343 T C 1.853 176.672 174.700 0.198 0.000 1.039 343 T CA 1.181 63.383 62.100 0.170 0.000 1.142 343 T CB -1.280 67.660 68.868 0.119 0.000 0.866 343 T HN 0.034 nan 8.240 nan 0.000 0.444 344 I N 1.751 122.440 120.570 0.198 0.000 2.233 344 I HA -0.073 4.097 4.170 -0.000 0.000 0.243 344 I C 2.616 178.944 176.117 0.352 0.000 1.093 344 I CA 1.900 63.347 61.300 0.245 0.000 1.380 344 I CB -0.496 37.687 38.000 0.305 0.000 1.067 344 I HN 0.299 nan 8.210 nan 0.000 0.413 345 D N -0.011 120.580 120.400 0.319 0.000 2.182 345 D HA -0.283 4.357 4.640 -0.000 0.000 0.201 345 D C 2.123 178.619 176.300 0.326 0.000 0.986 345 D CA 1.106 55.295 54.000 0.315 0.000 0.847 345 D CB -0.025 40.883 40.800 0.180 0.000 0.942 345 D HN 0.307 nan 8.370 nan 0.000 0.467 346 Y N 0.731 121.112 120.300 0.134 0.000 2.163 346 Y HA -0.007 4.543 4.550 -0.000 0.000 0.288 346 Y C 2.284 178.228 175.900 0.073 0.000 1.136 346 Y CA 1.929 60.082 58.100 0.087 0.000 1.147 346 Y CB -0.901 37.593 38.460 0.055 0.000 0.987 346 Y HN 0.013 nan 8.280 nan 0.000 0.509 347 G N -0.513 108.240 108.800 -0.079 0.000 2.469 347 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.219 347 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.219 347 G C 1.617 176.375 174.900 -0.237 0.000 1.150 347 G CA 1.145 46.092 45.100 -0.254 0.000 0.763 347 G HN 0.429 nan 8.290 nan 0.000 0.561 348 F N 0.744 120.665 119.950 -0.048 0.000 2.102 348 F HA -0.037 4.490 4.527 -0.000 0.000 0.298 348 F C 3.094 178.864 175.800 -0.049 0.000 1.105 348 F CA 1.643 59.623 58.000 -0.033 0.000 1.239 348 F CB -0.523 38.475 39.000 -0.002 0.000 0.991 348 F HN 0.150 nan 8.300 nan 0.000 0.474 349 Q N 0.031 119.920 119.800 0.149 0.000 2.029 349 Q HA -0.269 4.071 4.340 -0.000 0.000 0.209 349 Q C 2.361 178.348 176.000 -0.022 0.000 0.999 349 Q CA 2.056 57.905 55.803 0.077 0.000 0.857 349 Q CB -0.351 28.470 28.738 0.138 0.000 0.926 349 Q HN 0.399 nan 8.270 nan 0.000 0.415 350 R N 0.264 120.662 120.500 -0.170 0.000 2.112 350 R HA -0.183 4.157 4.340 -0.000 0.000 0.242 350 R C 2.427 178.662 176.300 -0.108 0.000 1.137 350 R CA 1.477 57.460 56.100 -0.196 0.000 0.944 350 R CB -0.609 29.483 30.300 -0.348 0.000 0.857 350 R HN 0.287 nan 8.270 nan 0.000 0.435 351 L N 0.469 121.630 121.223 -0.103 0.000 2.042 351 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 351 L C 2.741 179.599 176.870 -0.020 0.000 1.076 351 L CA 1.387 56.188 54.840 -0.066 0.000 0.749 351 L CB -0.463 41.550 42.059 -0.077 0.000 0.893 351 L HN 0.219 nan 8.230 nan 0.000 0.432 352 Q N 0.721 120.530 119.800 0.014 0.000 2.181 352 Q HA -0.256 4.084 4.340 -0.000 0.000 0.205 352 Q C 2.057 178.057 176.000 0.000 0.000 0.980 352 Q CA 1.745 57.561 55.803 0.022 0.000 0.862 352 Q CB -0.078 28.686 28.738 0.044 0.000 0.905 352 Q HN 0.287 nan 8.270 nan 0.000 0.429 353 K N -1.514 118.882 120.400 -0.007 0.000 2.361 353 K HA 0.051 4.371 4.320 -0.000 0.000 0.196 353 K C 0.784 177.374 176.600 -0.017 0.000 1.039 353 K CA 0.805 57.087 56.287 -0.009 0.000 1.001 353 K CB 0.525 33.022 32.500 -0.005 0.000 0.795 353 K HN 0.152 nan 8.250 nan 0.000 0.495 354 V N 0.919 120.817 119.914 -0.027 0.000 3.612 354 V HA 0.144 4.264 4.120 -0.000 0.000 0.268 354 V C 0.595 176.671 176.094 -0.031 0.000 1.365 354 V CA -0.238 62.044 62.300 -0.030 0.000 1.044 354 V CB 0.496 32.295 31.823 -0.039 0.000 0.820 354 V HN 0.122 nan 8.190 nan 0.000 0.444 355 I N 2.892 123.441 120.570 -0.036 0.000 2.471 355 I HA 0.246 4.416 4.170 -0.000 0.000 0.286 355 I C -2.071 174.007 176.117 -0.066 0.000 1.079 355 I CA -2.069 59.204 61.300 -0.046 0.000 1.398 355 I CB 0.392 38.365 38.000 -0.045 0.000 1.403 355 I HN 0.113 nan 8.210 nan 0.000 0.530 356 P HA 0.135 nan 4.420 nan 0.000 0.265 356 P C -0.449 176.714 177.300 -0.227 0.000 1.187 356 P CA 0.117 63.167 63.100 -0.084 0.000 0.766 356 P CB 0.522 32.210 31.700 -0.019 0.000 0.820 357 R N 1.806 122.203 120.500 -0.173 0.000 2.787 357 R HA 0.599 4.939 4.340 -0.000 0.000 0.271 357 R C 0.018 176.264 176.300 -0.090 0.000 0.993 357 R CA -0.803 55.164 56.100 -0.221 0.000 0.993 357 R CB 1.201 31.454 30.300 -0.080 0.000 1.155 357 R HN 0.607 nan 8.270 nan 0.000 0.486 358 H N -0.186 118.888 119.070 0.007 0.000 2.927 358 H HA 0.407 4.963 4.556 -0.000 0.000 0.316 358 H C -2.240 173.091 175.328 0.005 0.000 1.403 358 H CA -2.457 53.595 56.048 0.006 0.000 1.288 358 H CB 0.215 29.981 29.762 0.007 0.000 1.944 358 H HN 0.319 nan 8.280 nan 0.000 0.629 359 P HA 0.181 nan 4.420 nan 0.000 0.267 359 P C 0.572 177.911 177.300 0.066 0.000 1.209 359 P CA 0.975 64.119 63.100 0.074 0.000 0.763 359 P CB 0.238 31.963 31.700 0.042 0.000 0.816 360 G N 1.956 110.782 108.800 0.044 0.000 2.136 360 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.242 360 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.242 360 G C -0.228 174.690 174.900 0.030 0.000 0.989 360 G CA -0.477 44.642 45.100 0.032 0.000 0.682 360 G HN 0.495 nan 8.290 nan 0.000 0.522 361 D N 1.493 121.912 120.400 0.031 0.000 2.343 361 D HA 0.467 5.107 4.640 -0.000 0.000 0.255 361 D C -1.228 175.074 176.300 0.004 0.000 1.187 361 D CA -0.841 53.167 54.000 0.014 0.000 0.875 361 D CB 0.913 41.711 40.800 -0.003 0.000 1.136 361 D HN 0.161 nan 8.370 nan 0.000 0.469 362 P HA -0.058 nan 4.420 nan 0.000 0.270 362 P C 1.154 178.451 177.300 -0.005 0.000 1.216 362 P CA -0.214 62.884 63.100 -0.003 0.000 0.788 362 P CB 0.611 32.308 31.700 -0.006 0.000 0.883 363 E N 2.205 122.402 120.200 -0.005 0.000 2.114 363 E HA -0.236 4.114 4.350 -0.000 0.000 0.199 363 E C 0.457 177.053 176.600 -0.006 0.000 1.008 363 E CA 1.641 58.039 56.400 -0.004 0.000 0.810 363 E CB -0.078 29.620 29.700 -0.004 0.000 0.739 363 E HN 0.480 nan 8.360 nan 0.000 0.456 364 R N 0.340 120.835 120.500 -0.008 0.000 2.502 364 R HA 0.386 4.726 4.340 -0.000 0.000 0.300 364 R C -0.770 175.523 176.300 -0.012 0.000 0.984 364 R CA -0.608 55.487 56.100 -0.009 0.000 0.882 364 R CB 0.926 31.220 30.300 -0.010 0.000 1.180 364 R HN 0.038 nan 8.270 nan 0.000 0.444 365 L N 6.237 127.454 121.223 -0.009 0.000 2.410 365 L HA 0.291 4.630 4.340 -0.000 0.000 0.273 365 L C -1.851 175.016 176.870 -0.005 0.000 1.152 365 L CA -1.820 53.015 54.840 -0.008 0.000 0.855 365 L CB 0.635 42.689 42.059 -0.009 0.000 1.129 365 L HN 0.439 nan 8.230 nan 0.000 0.463 366 P HA 0.042 nan 4.420 nan 0.000 0.270 366 P C 0.139 177.433 177.300 -0.010 0.000 1.223 366 P CA -0.249 62.834 63.100 -0.029 0.000 0.785 366 P CB 0.626 32.311 31.700 -0.025 0.000 0.923 367 K N 1.122 121.485 120.400 -0.062 0.000 2.097 367 K HA -0.176 4.144 4.320 -0.000 0.000 0.205 367 K C 1.630 178.305 176.600 0.126 0.000 1.050 367 K CA 1.693 57.972 56.287 -0.014 0.000 0.938 367 K CB -0.186 32.093 32.500 -0.368 0.000 0.718 367 K HN 0.466 nan 8.250 nan 0.000 0.442 368 E N 0.808 121.036 120.200 0.047 0.000 2.085 368 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 368 E C 2.015 178.657 176.600 0.070 0.000 0.994 368 E CA 1.098 57.537 56.400 0.065 0.000 0.801 368 E CB -0.486 29.231 29.700 0.028 0.000 0.743 368 E HN -0.014 nan 8.360 nan 0.000 0.453 369 V N 1.037 120.980 119.914 0.049 0.000 2.343 369 V HA -0.243 3.877 4.120 -0.000 0.000 0.247 369 V C 2.210 178.332 176.094 0.046 0.000 1.051 369 V CA 1.522 63.845 62.300 0.039 0.000 1.036 369 V CB -0.519 31.315 31.823 0.018 0.000 0.654 369 V HN 0.242 nan 8.190 nan 0.000 0.451 370 L N -0.834 120.436 121.223 0.078 0.000 2.017 370 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 370 L C 2.441 179.349 176.870 0.064 0.000 1.073 370 L CA 1.602 56.492 54.840 0.082 0.000 0.745 370 L CB -0.626 41.535 42.059 0.171 0.000 0.894 370 L HN 0.285 nan 8.230 nan 0.000 0.432 371 L N -0.122 121.165 121.223 0.105 0.000 2.042 371 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 371 L C 2.777 179.677 176.870 0.049 0.000 1.076 371 L CA 1.414 56.295 54.840 0.070 0.000 0.749 371 L CB -0.580 41.552 42.059 0.122 0.000 0.893 371 L HN 0.305 nan 8.230 nan 0.000 0.432 372 K N 0.685 121.118 120.400 0.055 0.000 1.978 372 K HA -0.223 4.097 4.320 -0.000 0.000 0.214 372 K C 2.300 178.924 176.600 0.039 0.000 1.049 372 K CA 1.698 58.013 56.287 0.046 0.000 0.939 372 K CB -0.089 32.440 32.500 0.047 0.000 0.721 372 K HN 0.196 nan 8.250 nan 0.000 0.441 373 R N 0.126 120.647 120.500 0.034 0.000 2.081 373 R HA -0.107 4.232 4.340 -0.000 0.000 0.235 373 R C 2.506 178.818 176.300 0.020 0.000 1.131 373 R CA 1.162 57.280 56.100 0.030 0.000 0.960 373 R CB -0.508 29.798 30.300 0.009 0.000 0.856 373 R HN 0.332 nan 8.270 nan 0.000 0.436 374 A N 1.631 124.456 122.820 0.008 0.000 1.892 374 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 374 A C 2.426 180.016 177.584 0.010 0.000 1.188 374 A CA 2.076 54.110 52.037 -0.005 0.000 0.631 374 A CB -0.785 18.198 19.000 -0.028 0.000 0.822 374 A HN 0.432 nan 8.150 nan 0.000 0.447 375 A N -0.311 122.521 122.820 0.020 0.000 1.898 375 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 375 A C 1.761 179.370 177.584 0.043 0.000 1.181 375 A CA 1.790 53.846 52.037 0.032 0.000 0.620 375 A CB -0.587 18.432 19.000 0.032 0.000 0.819 375 A HN 0.469 nan 8.150 nan 0.000 0.442 376 D N 0.225 120.650 120.400 0.041 0.000 2.117 376 D HA -0.124 4.516 4.640 -0.000 0.000 0.197 376 D C 1.929 178.259 176.300 0.051 0.000 0.987 376 D CA 1.058 55.085 54.000 0.045 0.000 0.829 376 D CB -0.359 40.469 40.800 0.046 0.000 0.961 376 D HN 0.457 nan 8.370 nan 0.000 0.460 377 L N 0.219 121.468 121.223 0.044 0.000 2.005 377 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 377 L C 2.567 179.465 176.870 0.047 0.000 1.072 377 L CA 0.580 55.444 54.840 0.039 0.000 0.744 377 L CB -0.433 41.640 42.059 0.023 0.000 0.895 377 L HN -0.076 nan 8.230 nan 0.000 0.433 378 V N 0.002 119.944 119.914 0.047 0.000 2.392 378 V HA -0.326 3.794 4.120 -0.000 0.000 0.249 378 V C 2.447 178.637 176.094 0.160 0.000 1.059 378 V CA 2.112 64.449 62.300 0.061 0.000 1.051 378 V CB -0.496 31.361 31.823 0.057 0.000 0.658 378 V HN 0.511 nan 8.190 nan 0.000 0.455 379 E N -0.075 120.226 120.200 0.170 0.000 2.158 379 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 379 E C 2.208 178.951 176.600 0.237 0.000 0.982 379 E CA 0.923 57.462 56.400 0.231 0.000 0.823 379 E CB -0.153 29.596 29.700 0.081 0.000 0.766 379 E HN 0.582 nan 8.360 nan 0.000 0.468 380 A N 0.894 123.796 122.820 0.137 0.000 2.015 380 A HA -0.088 4.232 4.320 -0.000 0.000 0.219 380 A C 2.054 179.702 177.584 0.106 0.000 1.163 380 A CA 0.631 52.729 52.037 0.102 0.000 0.646 380 A CB -0.455 18.582 19.000 0.061 0.000 0.806 380 A HN 0.294 nan 8.150 nan 0.000 0.448 381 L N -1.563 119.713 121.223 0.088 0.000 2.362 381 L HA -0.099 4.241 4.340 -0.000 0.000 0.219 381 L C 0.227 177.086 176.870 -0.019 0.000 1.134 381 L CA 0.079 54.918 54.840 -0.001 0.000 0.807 381 L CB -0.565 41.444 42.059 -0.084 0.000 0.927 381 L HN 0.378 nan 8.230 nan 0.000 0.447 382 Y N 0.455 120.753 120.300 -0.002 0.000 2.569 382 Y HA 0.216 4.766 4.550 -0.000 0.000 0.332 382 Y C 1.383 177.282 175.900 -0.001 0.000 1.120 382 Y CA 0.933 59.032 58.100 -0.002 0.000 1.416 382 Y CB 0.482 38.940 38.460 -0.002 0.000 1.210 382 Y HN 0.190 nan 8.280 nan 0.000 0.528 383 G N 2.457 111.315 108.800 0.097 0.000 2.179 383 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.220 383 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.220 383 G C -0.076 174.840 174.900 0.027 0.000 0.990 383 G CA -0.343 44.795 45.100 0.065 0.000 0.646 383 G HN 0.390 nan 8.290 nan 0.000 0.517 393 L N 2.931 124.156 121.223 0.003 0.000 2.265 393 L HA 0.734 5.074 4.340 -0.000 0.000 0.288 393 L C 0.334 177.207 176.870 0.005 0.000 1.058 393 L CA 0.428 55.271 54.840 0.004 0.000 0.809 393 L CB 0.454 42.515 42.059 0.003 0.000 1.179 393 L HN 0.376 nan 8.230 nan 0.000 0.429 394 K N 4.273 124.678 120.400 0.007 0.000 2.132 394 K HA 0.702 5.022 4.320 -0.000 0.000 0.241 394 K C -0.014 176.592 176.600 0.011 0.000 1.000 394 K CA -0.060 56.233 56.287 0.010 0.000 0.911 394 K CB 1.140 33.649 32.500 0.014 0.000 1.093 394 K HN 0.875 nan 8.250 nan 0.000 0.460 395 R N -1.158 119.350 120.500 0.013 0.000 4.528 395 R HA 0.253 4.593 4.340 -0.000 0.000 0.121 395 R C 2.394 178.706 176.300 0.020 0.000 0.727 395 R CA 0.655 56.763 56.100 0.014 0.000 0.977 395 R CB 0.190 30.496 30.300 0.009 0.000 1.506 395 R HN 0.602 nan 8.270 nan 0.000 0.428 396 A N 1.102 123.937 122.820 0.024 0.000 1.878 396 A HA 0.429 4.749 4.320 -0.000 0.000 0.213 396 A C 1.117 178.735 177.584 0.057 0.000 1.192 396 A CA 1.234 53.291 52.037 0.034 0.000 0.619 396 A CB -0.140 18.877 19.000 0.027 0.000 0.837 396 A HN 0.564 nan 8.150 nan 0.000 0.446 397 A N -0.560 122.306 122.820 0.075 0.000 3.002 397 A HA -0.083 4.237 4.320 -0.000 0.000 0.272 397 A C -0.195 177.537 177.584 0.247 0.000 1.421 397 A CA 0.956 53.076 52.037 0.138 0.000 0.766 397 A CB -2.248 16.811 19.000 0.099 0.000 1.034 397 A HN 0.478 nan 8.150 nan 0.000 0.541 398 D N -1.200 119.276 120.400 0.128 0.000 2.723 398 D HA 0.814 5.454 4.640 -0.000 0.000 0.247 398 D C 0.167 176.338 176.300 -0.214 0.000 1.134 398 D CA -0.202 53.820 54.000 0.037 0.000 1.099 398 D CB 0.782 41.591 40.800 0.014 0.000 1.287 398 D HN 0.370 nan 8.370 nan 0.000 0.634 399 I N 0.806 121.211 120.570 -0.274 0.000 2.499 399 I HA 0.346 4.516 4.170 -0.000 0.000 0.288 399 I C -0.258 175.766 176.117 -0.154 0.000 1.048 399 I CA -1.033 60.090 61.300 -0.296 0.000 1.062 399 I CB 1.876 39.600 38.000 -0.459 0.000 1.238 399 I HN 0.364 nan 8.210 nan 0.000 0.426 400 A N 4.611 127.364 122.820 -0.112 0.000 2.581 400 A HA -0.127 4.193 4.320 -0.000 0.000 0.257 400 A C 1.447 178.992 177.584 -0.066 0.000 1.022 400 A CA 0.466 52.460 52.037 -0.071 0.000 0.812 400 A CB -0.050 18.916 19.000 -0.058 0.000 0.918 400 A HN 0.900 nan 8.150 nan 0.000 0.516 401 E N 3.394 123.565 120.200 -0.049 0.000 2.086 401 E HA -0.210 4.140 4.350 -0.000 0.000 0.200 401 E C 1.489 178.067 176.600 -0.036 0.000 1.012 401 E CA 2.172 58.548 56.400 -0.040 0.000 0.812 401 E CB -0.230 29.454 29.700 -0.026 0.000 0.743 401 E HN 0.889 nan 8.360 nan 0.000 0.453 402 A N 0.991 123.792 122.820 -0.032 0.000 2.810 402 A HA 0.253 4.573 4.320 -0.000 0.000 0.247 402 A C 0.121 177.686 177.584 -0.032 0.000 1.576 402 A CA 0.102 52.123 52.037 -0.027 0.000 1.294 402 A CB -1.435 17.552 19.000 -0.021 0.000 0.976 402 A HN 0.369 nan 8.150 nan 0.000 0.631 403 L N 0.000 121.198 121.223 -0.042 0.000 2.949 403 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 403 L CA 0.000 54.811 54.840 -0.048 0.000 0.813 403 L CB 0.000 42.034 42.059 -0.041 0.000 0.961 403 L HN 0.000 nan 8.230 nan 0.000 0.502