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 1ow0_1_B DATA FIRST_RESID 242 DATA SEQUENCE CHPRLSLHRP ALEDLLLGSE ANLTcTLTGL RDASGVTFTW TPSSGKSAVQ DATA SEQUENCE GPPERDLCGC YSVSSVLPGC AEPWNHGKTF TcTAAYPESK TPLTATLSKS DATA SEQUENCE GNTFRPEVHL LPPPSEELAL NELVTLTcLA RGFSPKDVLV RWLQGSQELP DATA SEQUENCE REKYLTWASR QEPSQGTTTF AVTSILRVAA EDWKKGDTFS cMVGHEALPL DATA SEQUENCE AFTQKTIDR 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 242 C HA 0.000 nan 4.460 nan 0.000 0.325 242 C C 0.000 175.028 174.990 0.064 0.000 1.270 242 C CA 0.000 59.035 59.018 0.029 0.000 1.963 242 C CB 0.000 27.757 27.740 0.028 0.000 2.134 243 H N 2.002 121.053 119.070 -0.032 0.000 3.184 243 H HA 0.214 4.771 4.556 0.001 0.000 0.274 243 H C -2.080 173.215 175.328 -0.054 0.000 0.962 243 H CA -0.488 55.541 56.048 -0.032 0.000 1.441 243 H CB 0.442 30.195 29.762 -0.015 0.000 1.518 243 H HN 0.314 nan 8.280 nan 0.000 0.539 244 P HA 0.238 nan 4.420 nan 0.000 0.275 244 P C -0.642 176.553 177.300 -0.175 0.000 1.227 244 P CA 0.015 63.040 63.100 -0.125 0.000 0.781 244 P CB 1.025 32.584 31.700 -0.235 0.000 0.906 245 R N 1.250 121.645 120.500 -0.174 0.000 2.781 245 R HA 0.863 5.204 4.340 0.001 0.000 0.269 245 R C -2.096 174.168 176.300 -0.060 0.000 1.025 245 R CA -0.691 55.320 56.100 -0.148 0.000 0.914 245 R CB 0.876 31.046 30.300 -0.218 0.000 1.236 245 R HN 0.528 nan 8.270 nan 0.000 0.465 246 L N 0.660 121.862 121.223 -0.036 0.000 2.493 246 L HA 0.812 5.153 4.340 0.001 0.000 0.265 246 L C -0.566 176.291 176.870 -0.022 0.000 0.954 246 L CA 0.136 54.973 54.840 -0.005 0.000 0.844 246 L CB 2.536 44.593 42.059 -0.003 0.000 1.302 246 L HN 1.314 nan 8.230 nan 0.000 0.405 247 S N 4.152 119.839 115.700 -0.022 0.000 2.618 247 S HA 0.810 5.281 4.470 0.001 0.000 0.277 247 S C -1.288 173.220 174.600 -0.154 0.000 1.138 247 S CA -0.914 57.219 58.200 -0.112 0.000 0.844 247 S CB 1.624 64.710 63.200 -0.190 0.000 1.127 247 S HN 0.657 nan 8.310 nan 0.000 0.474 248 L N 2.362 123.459 121.223 -0.209 0.000 2.322 248 L HA 0.527 4.868 4.340 0.001 0.000 0.281 248 L C -0.630 176.074 176.870 -0.276 0.000 1.014 248 L CA -0.677 54.092 54.840 -0.119 0.000 0.815 248 L CB 1.406 43.482 42.059 0.028 0.000 1.247 248 L HN 0.743 nan 8.230 nan 0.000 0.421 249 H N 3.133 122.226 119.070 0.038 0.000 2.511 249 H HA 0.286 4.843 4.556 0.001 0.000 0.328 249 H C -0.380 174.866 175.328 -0.136 0.000 1.044 249 H CA -0.978 55.054 56.048 -0.026 0.000 1.212 249 H CB 1.465 31.207 29.762 -0.033 0.000 1.428 249 H HN 0.525 nan 8.280 nan 0.000 0.483 250 R N 2.743 123.173 120.500 -0.118 0.000 2.905 250 R HA 0.170 4.510 4.340 0.001 0.000 0.273 250 R C -2.740 173.207 176.300 -0.588 0.000 1.033 250 R CA -1.373 54.400 56.100 -0.545 0.000 1.182 250 R CB -1.050 28.988 30.300 -0.437 0.000 1.097 250 R HN 0.269 nan 8.270 nan 0.000 0.504 251 P HA 0.152 nan 4.420 nan 0.000 0.275 251 P C -0.777 176.262 177.300 -0.433 0.000 1.276 251 P CA 0.007 62.710 63.100 -0.661 0.000 0.782 251 P CB 1.021 32.211 31.700 -0.851 0.000 0.851 252 A N 3.732 126.398 122.820 -0.257 0.000 2.591 252 A HA -0.118 4.203 4.320 0.001 0.000 0.244 252 A C 1.436 178.944 177.584 -0.127 0.000 1.031 252 A CA -0.015 51.929 52.037 -0.155 0.000 0.767 252 A CB -0.420 18.515 19.000 -0.109 0.000 0.942 252 A HN 0.649 nan 8.150 nan 0.000 0.514 253 L N 3.401 124.573 121.223 -0.084 0.000 2.127 253 L HA -0.107 4.233 4.340 0.001 0.000 0.211 253 L C 2.587 179.450 176.870 -0.012 0.000 1.089 253 L CA 3.101 57.913 54.840 -0.047 0.000 0.757 253 L CB -0.864 41.174 42.059 -0.035 0.000 0.899 253 L HN 0.924 nan 8.230 nan 0.000 0.434 254 E N -0.786 119.412 120.200 -0.004 0.000 2.072 254 E HA -0.253 4.098 4.350 0.001 0.000 0.191 254 E C 1.840 178.449 176.600 0.015 0.000 0.985 254 E CA 1.520 57.939 56.400 0.032 0.000 0.801 254 E CB -1.109 28.609 29.700 0.029 0.000 0.750 254 E HN 0.642 nan 8.360 nan 0.000 0.452 255 D N 0.223 120.608 120.400 -0.024 0.000 2.149 255 D HA -0.087 4.554 4.640 0.001 0.000 0.198 255 D C 2.012 178.294 176.300 -0.030 0.000 0.990 255 D CA 1.006 54.983 54.000 -0.039 0.000 0.839 255 D CB -0.147 40.606 40.800 -0.078 0.000 0.948 255 D HN 0.434 nan 8.370 nan 0.000 0.460 256 L N -0.198 121.004 121.223 -0.034 0.000 1.988 256 L HA -0.089 4.252 4.340 0.001 0.000 0.207 256 L C 2.290 179.184 176.870 0.039 0.000 1.071 256 L CA 0.896 55.731 54.840 -0.008 0.000 0.744 256 L CB -0.386 41.667 42.059 -0.009 0.000 0.893 256 L HN 0.067 nan 8.230 nan 0.000 0.433 257 L N -0.927 120.342 121.223 0.077 0.000 2.418 257 L HA -0.050 4.291 4.340 0.001 0.000 0.218 257 L C 1.609 178.545 176.870 0.110 0.000 1.125 257 L CA 0.606 55.533 54.840 0.146 0.000 0.835 257 L CB 0.032 42.272 42.059 0.302 0.000 0.953 257 L HN 0.306 nan 8.230 nan 0.000 0.454 258 L N -1.712 119.554 121.223 0.072 0.000 3.360 258 L HA 0.349 4.690 4.340 0.001 0.000 0.303 258 L C 0.955 177.832 176.870 0.012 0.000 1.218 258 L CA -0.310 54.551 54.840 0.035 0.000 1.059 258 L CB 0.580 42.672 42.059 0.054 0.000 1.468 258 L HN 0.081 nan 8.230 nan 0.000 0.614 259 G N -0.917 107.886 108.800 0.006 0.000 2.552 259 G HA2 0.552 4.513 3.960 0.001 0.000 0.318 259 G HA3 0.552 4.513 3.960 0.001 0.000 0.318 259 G C 0.725 175.617 174.900 -0.014 0.000 1.240 259 G CA 0.551 45.645 45.100 -0.010 0.000 1.002 259 G HN 0.085 nan 8.290 nan 0.000 0.493 260 S N -0.989 114.699 115.700 -0.021 0.000 2.303 260 S HA 0.473 4.944 4.470 0.001 0.000 0.207 260 S C 1.264 175.848 174.600 -0.027 0.000 1.025 260 S CA 1.669 59.856 58.200 -0.022 0.000 0.953 260 S CB -0.549 62.637 63.200 -0.023 0.000 0.932 260 S HN 1.246 nan 8.310 nan 0.000 0.472 261 E N 0.712 120.889 120.200 -0.037 0.000 2.173 261 E HA 0.704 5.054 4.350 0.001 0.000 0.249 261 E C -0.446 176.114 176.600 -0.067 0.000 0.923 261 E CA -0.557 55.815 56.400 -0.047 0.000 0.754 261 E CB 0.311 29.981 29.700 -0.049 0.000 1.177 261 E HN 1.004 nan 8.360 nan 0.000 0.430 262 A N 3.579 126.355 122.820 -0.074 0.000 2.438 262 A HA 0.427 4.747 4.320 0.001 0.000 0.280 262 A C 0.255 177.749 177.584 -0.149 0.000 1.160 262 A CA -0.465 51.506 52.037 -0.111 0.000 0.821 262 A CB -0.256 18.673 19.000 -0.118 0.000 1.101 262 A HN 0.615 nan 8.150 nan 0.000 0.515 263 N N 0.613 119.218 118.700 -0.157 0.000 2.366 263 N HA 0.577 5.318 4.740 0.001 0.000 0.277 263 N C -0.643 174.723 175.510 -0.239 0.000 1.275 263 N CA -0.309 52.631 53.050 -0.183 0.000 0.964 263 N CB 0.796 39.191 38.487 -0.152 0.000 1.167 263 N HN 0.659 nan 8.380 nan 0.000 0.568 264 L N -0.198 120.885 121.223 -0.233 0.000 2.528 264 L HA 0.372 4.713 4.340 0.001 0.000 0.267 264 L C -1.141 175.706 176.870 -0.038 0.000 0.961 264 L CA -0.372 54.335 54.840 -0.222 0.000 0.866 264 L CB 1.471 43.328 42.059 -0.337 0.000 1.248 264 L HN 0.454 nan 8.230 nan 0.000 0.404 265 T N 2.060 116.658 114.554 0.073 0.000 2.902 265 T HA 0.367 4.718 4.350 0.001 0.000 0.283 265 T C -0.838 174.077 174.700 0.357 0.000 1.009 265 T CA -0.460 61.765 62.100 0.210 0.000 1.051 265 T CB 1.594 70.530 68.868 0.113 0.000 0.999 265 T HN 0.635 nan 8.240 nan 0.000 0.474 266 c N 3.417 122.240 118.600 0.371 0.000 2.455 266 c HA 0.687 5.258 4.570 0.001 0.000 0.321 266 c C 0.193 174.425 174.090 0.236 0.000 1.102 266 c CA -0.448 56.014 56.329 0.222 0.000 1.413 266 c CB -0.814 41.653 42.510 -0.072 0.000 1.952 266 c HN 1.007 nan 8.230 nan 0.000 0.428 267 T N 5.176 119.884 114.554 0.256 0.000 2.779 267 T HA 0.543 4.894 4.350 0.001 0.000 0.280 267 T C -0.657 174.174 174.700 0.219 0.000 0.987 267 T CA -0.402 61.845 62.100 0.245 0.000 0.966 267 T CB 0.895 69.881 68.868 0.197 0.000 0.933 267 T HN 0.738 nan 8.240 nan 0.000 0.442 268 L N 6.055 127.428 121.223 0.251 0.000 2.315 268 L HA 0.444 4.785 4.340 0.001 0.000 0.278 268 L C 0.467 177.367 176.870 0.049 0.000 1.088 268 L CA 0.079 54.993 54.840 0.124 0.000 0.899 268 L CB 0.392 42.507 42.059 0.094 0.000 1.277 268 L HN 0.771 nan 8.230 nan 0.000 0.431 269 T N 2.921 117.485 114.554 0.016 0.000 2.817 269 T HA 0.550 4.901 4.350 0.001 0.000 0.293 269 T C 0.979 175.632 174.700 -0.079 0.000 0.964 269 T CA 0.478 62.567 62.100 -0.018 0.000 1.085 269 T CB 0.738 69.602 68.868 -0.005 0.000 0.921 269 T HN 1.015 nan 8.240 nan 0.000 0.502 270 G N 1.431 110.182 108.800 -0.082 0.000 2.184 270 G HA2 -0.078 3.883 3.960 0.001 0.000 0.206 270 G HA3 -0.078 3.883 3.960 0.001 0.000 0.206 270 G C 0.502 175.306 174.900 -0.160 0.000 0.995 270 G CA -0.083 44.953 45.100 -0.106 0.000 0.651 270 G HN 1.541 nan 8.290 nan 0.000 0.511 271 L N 0.661 121.765 121.223 -0.198 0.000 2.388 271 L HA 0.790 5.131 4.340 0.001 0.000 0.252 271 L C 1.368 178.158 176.870 -0.133 0.000 1.357 271 L CA 1.234 55.913 54.840 -0.267 0.000 1.214 271 L CB -1.907 40.005 42.059 -0.245 0.000 1.392 271 L HN 1.361 nan 8.230 nan 0.000 0.432 272 R N 0.551 120.988 120.500 -0.105 0.000 3.247 272 R HA 0.540 4.881 4.340 0.001 0.000 0.212 272 R C 0.166 176.445 176.300 -0.035 0.000 1.604 272 R CA 1.184 57.254 56.100 -0.051 0.000 1.279 272 R CB -1.528 28.753 30.300 -0.033 0.000 1.277 272 R HN 1.789 nan 8.270 nan 0.000 0.669 273 D N -0.830 119.554 120.400 -0.026 0.000 3.213 273 D HA 0.700 5.341 4.640 0.001 0.000 0.357 273 D C -0.685 175.621 176.300 0.010 0.000 1.446 273 D CA -0.121 53.878 54.000 -0.002 0.000 0.893 273 D CB 0.309 41.115 40.800 0.010 0.000 1.466 273 D HN 1.189 nan 8.370 nan 0.000 0.541 274 A N -0.252 122.582 122.820 0.024 0.000 2.396 274 A HA 0.680 5.001 4.320 0.001 0.000 0.279 274 A C 0.845 178.455 177.584 0.042 0.000 1.165 274 A CA 0.983 53.038 52.037 0.030 0.000 0.824 274 A CB -0.805 18.214 19.000 0.031 0.000 1.100 274 A HN 1.860 nan 8.150 nan 0.000 0.516 275 S N 1.019 116.744 115.700 0.041 0.000 2.584 275 S HA 0.615 5.086 4.470 0.001 0.000 0.273 275 S C 0.809 175.448 174.600 0.065 0.000 1.311 275 S CA -0.114 58.121 58.200 0.057 0.000 1.034 275 S CB 0.678 63.911 63.200 0.055 0.000 0.939 275 S HN 1.941 nan 8.310 nan 0.000 0.513 276 G N 0.826 109.674 108.800 0.079 0.000 4.882 276 G HA2 0.434 4.395 3.960 0.001 0.000 0.210 276 G HA3 0.434 4.395 3.960 0.001 0.000 0.210 276 G C 0.155 175.103 174.900 0.080 0.000 0.811 276 G CA 0.334 45.478 45.100 0.074 0.000 0.832 276 G HN 1.674 nan 8.290 nan 0.000 0.467 277 V N -0.887 119.084 119.914 0.095 0.000 3.552 277 V HA 0.574 4.695 4.120 0.001 0.000 0.296 277 V C 0.317 176.445 176.094 0.056 0.000 1.193 277 V CA 0.735 63.068 62.300 0.054 0.000 1.314 277 V CB 0.461 32.308 31.823 0.039 0.000 1.053 277 V HN 0.202 nan 8.190 nan 0.000 0.507 278 T N 1.461 115.957 114.554 -0.096 0.000 2.838 278 T HA 0.824 5.175 4.350 0.001 0.000 0.292 278 T C -1.141 173.394 174.700 -0.276 0.000 1.113 278 T CA -0.168 61.930 62.100 -0.004 0.000 1.008 278 T CB 1.630 70.487 68.868 -0.019 0.000 1.259 278 T HN 0.631 nan 8.240 nan 0.000 0.520 279 F N 0.090 120.076 119.950 0.059 0.000 2.645 279 F HA 0.652 5.179 4.527 0.001 0.000 0.310 279 F C -0.298 175.519 175.800 0.029 0.000 1.102 279 F CA -0.642 57.369 58.000 0.018 0.000 0.952 279 F CB 2.716 41.783 39.000 0.111 0.000 1.326 279 F HN 0.429 nan 8.300 nan 0.000 0.456 280 T N 0.643 115.237 114.554 0.068 0.000 3.237 280 T HA 0.313 4.664 4.350 0.001 0.000 0.319 280 T C -1.770 172.905 174.700 -0.041 0.000 1.037 280 T CA -0.683 61.471 62.100 0.089 0.000 1.048 280 T CB 0.643 69.529 68.868 0.030 0.000 1.081 280 T HN 0.373 nan 8.240 nan 0.000 0.455 281 W N 1.824 123.204 121.300 0.133 0.000 2.570 281 W HA 0.442 5.102 4.660 0.001 0.000 0.337 281 W C 1.658 178.231 176.519 0.090 0.000 1.067 281 W CA -0.791 56.635 57.345 0.135 0.000 1.229 281 W CB 0.736 30.289 29.460 0.155 0.000 1.355 281 W HN 0.781 nan 8.180 nan 0.000 0.555 282 T N -0.896 113.823 114.554 0.274 0.000 2.668 282 T HA -0.010 4.341 4.350 0.001 0.000 0.262 282 T C -1.465 173.305 174.700 0.117 0.000 1.045 282 T CA 0.803 62.987 62.100 0.139 0.000 1.152 282 T CB -1.493 67.418 68.868 0.071 0.000 0.864 282 T HN 0.083 nan 8.240 nan 0.000 0.419 283 P HA 0.415 nan 4.420 nan 0.000 0.274 283 P C -0.971 176.395 177.300 0.111 0.000 1.504 283 P CA -0.372 62.748 63.100 0.034 0.000 1.011 283 P CB 0.478 32.101 31.700 -0.128 0.000 1.366 284 S N 0.895 116.655 115.700 0.100 0.000 2.520 284 S HA 0.594 5.065 4.470 0.001 0.000 0.324 284 S C -0.204 174.424 174.600 0.047 0.000 1.069 284 S CA -0.611 57.642 58.200 0.088 0.000 1.121 284 S CB 0.382 63.656 63.200 0.122 0.000 0.971 284 S HN 0.105 nan 8.310 nan 0.000 0.463 285 S N 2.256 117.973 115.700 0.027 0.000 2.383 285 S HA 0.637 5.108 4.470 0.001 0.000 0.196 285 S C 1.087 175.690 174.600 0.006 0.000 1.364 285 S CA -0.427 57.784 58.200 0.018 0.000 1.212 285 S CB 0.534 63.746 63.200 0.019 0.000 1.171 285 S HN 1.605 nan 8.310 nan 0.000 0.456 286 G N 1.384 110.185 108.800 0.003 0.000 2.302 286 G HA2 -0.354 3.607 3.960 0.001 0.000 0.263 286 G HA3 -0.354 3.607 3.960 0.001 0.000 0.263 286 G C 0.523 175.407 174.900 -0.026 0.000 0.995 286 G CA 0.442 45.538 45.100 -0.007 0.000 0.622 286 G HN 1.112 nan 8.290 nan 0.000 0.538 287 K N 1.061 121.438 120.400 -0.038 0.000 2.146 287 K HA 0.625 4.946 4.320 0.001 0.000 0.220 287 K C 0.703 177.233 176.600 -0.117 0.000 1.227 287 K CA 0.835 57.068 56.287 -0.090 0.000 1.185 287 K CB -0.632 31.801 32.500 -0.111 0.000 1.333 287 K HN 0.878 nan 8.250 nan 0.000 0.242 288 S N 2.010 117.662 115.700 -0.081 0.000 2.962 288 S HA 0.351 4.821 4.470 0.001 0.000 0.320 288 S C 0.770 175.309 174.600 -0.101 0.000 1.186 288 S CA 0.017 58.181 58.200 -0.061 0.000 1.180 288 S CB -0.561 62.620 63.200 -0.032 0.000 1.491 288 S HN 0.902 nan 8.310 nan 0.000 0.556 289 A N 3.695 126.425 122.820 -0.149 0.000 2.591 289 A HA 0.207 4.528 4.320 0.001 0.000 0.244 289 A C 0.320 177.856 177.584 -0.079 0.000 1.031 289 A CA -0.073 51.846 52.037 -0.195 0.000 0.767 289 A CB -0.053 18.870 19.000 -0.128 0.000 0.942 289 A HN 0.570 nan 8.150 nan 0.000 0.514 290 V N 4.624 124.473 119.914 -0.109 0.000 2.427 290 V HA 0.284 4.405 4.120 0.001 0.000 0.286 290 V C 0.388 176.432 176.094 -0.083 0.000 1.034 290 V CA -0.452 61.806 62.300 -0.070 0.000 0.893 290 V CB 1.227 33.007 31.823 -0.073 0.000 0.982 290 V HN 1.022 nan 8.190 nan 0.000 0.452 291 Q N 1.557 121.328 119.800 -0.048 0.000 2.193 291 Q HA 0.714 5.055 4.340 0.001 0.000 0.246 291 Q C 0.264 176.249 176.000 -0.025 0.000 0.959 291 Q CA -0.328 55.440 55.803 -0.057 0.000 0.904 291 Q CB 2.188 30.943 28.738 0.029 0.000 1.238 291 Q HN 0.934 nan 8.270 nan 0.000 0.469 292 G N 0.482 109.274 108.800 -0.013 0.000 3.140 292 G HA2 0.624 4.585 3.960 0.001 0.000 0.271 292 G HA3 0.624 4.585 3.960 0.001 0.000 0.271 292 G C -2.656 172.258 174.900 0.023 0.000 1.370 292 G CA -1.163 43.937 45.100 -0.000 0.000 1.014 292 G HN 0.361 nan 8.290 nan 0.000 0.541 293 P HA 0.341 nan 4.420 nan 0.000 0.276 293 P C -2.378 174.940 177.300 0.030 0.000 1.230 293 P CA -1.014 62.099 63.100 0.023 0.000 0.776 293 P CB 0.652 32.359 31.700 0.012 0.000 0.888 294 P HA 0.092 nan 4.420 nan 0.000 0.240 294 P C 0.397 177.711 177.300 0.024 0.000 1.594 294 P CA 0.594 63.718 63.100 0.039 0.000 1.184 294 P CB -0.713 31.010 31.700 0.039 0.000 1.915 295 E N 1.006 121.218 120.200 0.020 0.000 2.447 295 E HA 0.424 4.775 4.350 0.001 0.000 0.259 295 E C 0.625 177.230 176.600 0.008 0.000 1.196 295 E CA 0.220 56.627 56.400 0.010 0.000 0.995 295 E CB -0.045 29.658 29.700 0.005 0.000 0.974 295 E HN 0.485 nan 8.360 nan 0.000 0.465 296 R N -0.681 119.821 120.500 0.003 0.000 2.711 296 R HA 0.712 5.053 4.340 0.001 0.000 0.284 296 R C 0.216 176.515 176.300 -0.002 0.000 0.968 296 R CA 0.463 56.564 56.100 0.001 0.000 0.924 296 R CB 0.327 30.628 30.300 0.000 0.000 1.162 296 R HN 1.257 nan 8.270 nan 0.000 0.465 297 D N -0.119 120.279 120.400 -0.003 0.000 2.489 297 D HA 0.801 5.441 4.640 0.001 0.000 0.232 297 D C 0.871 177.169 176.300 -0.003 0.000 1.230 297 D CA 0.234 54.232 54.000 -0.004 0.000 1.101 297 D CB -0.196 40.601 40.800 -0.005 0.000 1.198 297 D HN 1.508 nan 8.370 nan 0.000 0.611 298 L N -0.792 120.429 121.223 -0.002 0.000 2.433 298 L HA 0.442 4.783 4.340 0.001 0.000 0.275 298 L C 2.064 178.934 176.870 0.000 0.000 1.128 298 L CA 0.107 54.947 54.840 -0.000 0.000 0.875 298 L CB -1.219 40.841 42.059 0.002 0.000 1.171 298 L HN 1.216 nan 8.230 nan 0.000 0.463 299 C N 1.186 120.486 119.300 0.001 0.000 5.693 299 C HA -0.220 4.241 4.460 0.001 0.000 0.320 299 C C 1.893 176.883 174.990 -0.000 0.000 2.336 299 C CA 1.217 60.235 59.018 0.001 0.000 2.130 299 C CB -1.779 25.962 27.740 0.003 0.000 3.084 299 C HN 2.612 nan 8.230 nan 0.000 0.345 300 G N -3.479 105.320 108.800 -0.002 0.000 4.386 300 G HA2 0.365 4.326 3.960 0.001 0.000 0.219 300 G HA3 0.365 4.326 3.960 0.001 0.000 0.219 300 G C 0.307 175.202 174.900 -0.009 0.000 0.758 300 G CA 0.580 45.678 45.100 -0.004 0.000 0.861 300 G HN 1.617 nan 8.290 nan 0.000 0.642 301 C N 2.234 121.528 119.300 -0.011 0.000 4.060 301 C HA 0.539 5.000 4.460 0.001 0.000 0.570 301 C C 1.408 176.386 174.990 -0.020 0.000 1.106 301 C CA 0.370 59.375 59.018 -0.021 0.000 1.105 301 C CB -2.631 25.097 27.740 -0.020 0.000 1.358 301 C HN 1.358 nan 8.230 nan 0.000 0.644 302 Y N 1.277 121.567 120.300 -0.017 0.000 2.846 302 Y HA 0.383 4.934 4.550 0.001 0.000 0.352 302 Y C 0.876 176.772 175.900 -0.007 0.000 1.298 302 Y CA 1.145 59.240 58.100 -0.007 0.000 1.634 302 Y CB -0.162 38.296 38.460 -0.004 0.000 1.214 302 Y HN 0.888 nan 8.280 nan 0.000 0.529 303 S N 2.495 118.199 115.700 0.006 0.000 2.608 303 S HA 0.778 5.248 4.470 0.001 0.000 0.291 303 S C -0.716 173.917 174.600 0.055 0.000 1.146 303 S CA -0.400 57.814 58.200 0.023 0.000 1.043 303 S CB 1.063 64.277 63.200 0.024 0.000 1.037 303 S HN 1.007 nan 8.310 nan 0.000 0.520 304 V N 3.115 123.091 119.914 0.103 0.000 2.656 304 V HA 0.627 4.747 4.120 0.001 0.000 0.307 304 V C -0.280 175.949 176.094 0.224 0.000 1.051 304 V CA -0.602 61.794 62.300 0.159 0.000 0.893 304 V CB 2.086 34.038 31.823 0.216 0.000 0.999 304 V HN 0.941 nan 8.190 nan 0.000 0.426 305 S N 1.751 117.517 115.700 0.111 0.000 2.715 305 S HA 0.853 5.324 4.470 0.001 0.000 0.307 305 S C -0.483 173.936 174.600 -0.302 0.000 1.119 305 S CA -0.677 57.522 58.200 -0.002 0.000 0.937 305 S CB 1.944 65.145 63.200 0.001 0.000 1.150 305 S HN 0.926 nan 8.310 nan 0.000 0.521 306 S N 0.442 115.904 115.700 -0.397 0.000 2.536 306 S HA 0.687 5.158 4.470 0.001 0.000 0.271 306 S C -1.603 172.974 174.600 -0.039 0.000 1.134 306 S CA -0.699 57.239 58.200 -0.437 0.000 0.897 306 S CB 0.930 63.422 63.200 -1.180 0.000 1.094 306 S HN 0.868 nan 8.310 nan 0.000 0.473 307 V N 2.204 122.060 119.914 -0.098 0.000 2.588 307 V HA 0.757 4.877 4.120 0.001 0.000 0.304 307 V C -0.989 174.873 176.094 -0.387 0.000 1.042 307 V CA -0.903 61.300 62.300 -0.162 0.000 0.877 307 V CB 1.270 33.013 31.823 -0.134 0.000 0.996 307 V HN 0.776 nan 8.190 nan 0.000 0.425 308 L N 7.164 128.018 121.223 -0.614 0.000 2.276 308 L HA 0.728 5.069 4.340 0.001 0.000 0.286 308 L C -2.478 174.165 176.870 -0.378 0.000 1.024 308 L CA -1.620 52.785 54.840 -0.725 0.000 0.826 308 L CB 1.478 42.809 42.059 -1.214 0.000 1.211 308 L HN 0.531 nan 8.230 nan 0.000 0.422 309 P HA 0.432 nan 4.420 nan 0.000 0.281 309 P C 0.507 177.741 177.300 -0.110 0.000 1.249 309 P CA -0.010 62.993 63.100 -0.162 0.000 0.810 309 P CB 1.265 32.888 31.700 -0.128 0.000 1.008 310 G N 0.632 109.388 108.800 -0.073 0.000 2.245 310 G HA2 -0.414 3.546 3.960 0.001 0.000 0.264 310 G HA3 -0.414 3.546 3.960 0.001 0.000 0.264 310 G C 1.384 176.300 174.900 0.026 0.000 0.985 310 G CA 0.382 45.468 45.100 -0.023 0.000 0.625 310 G HN 0.801 nan 8.290 nan 0.000 0.536 311 C N 1.205 120.517 119.300 0.019 0.000 2.402 311 C HA 0.466 4.927 4.460 0.001 0.000 0.301 311 C C 3.049 178.151 174.990 0.186 0.000 1.455 311 C CA 2.812 61.920 59.018 0.150 0.000 1.787 311 C CB -1.289 26.439 27.740 -0.021 0.000 1.726 311 C HN 1.619 nan 8.230 nan 0.000 0.565 312 A N 0.092 122.963 122.820 0.085 0.000 1.986 312 A HA 0.093 4.414 4.320 0.001 0.000 0.220 312 A C 2.266 179.974 177.584 0.207 0.000 1.171 312 A CA 2.960 55.066 52.037 0.114 0.000 0.640 312 A CB -0.791 18.234 19.000 0.041 0.000 0.811 312 A HN 0.918 nan 8.150 nan 0.000 0.451 313 E N 0.163 120.470 120.200 0.179 0.000 2.008 313 E HA -0.071 4.280 4.350 0.001 0.000 0.191 313 E C 0.313 177.039 176.600 0.209 0.000 0.986 313 E CA 1.368 57.864 56.400 0.160 0.000 0.807 313 E CB -2.294 27.471 29.700 0.108 0.000 0.766 313 E HN 0.583 nan 8.360 nan 0.000 0.450 314 P HA -0.177 nan 4.420 nan 0.000 0.216 314 P C 1.499 179.036 177.300 0.395 0.000 1.150 314 P CA 1.343 64.601 63.100 0.264 0.000 0.837 314 P CB -0.299 31.543 31.700 0.237 0.000 0.786 315 W N 1.017 122.608 121.300 0.485 0.000 2.335 315 W HA -0.165 4.496 4.660 0.001 0.000 0.311 315 W C 1.258 177.884 176.519 0.179 0.000 1.213 315 W CA 1.550 59.105 57.345 0.350 0.000 1.274 315 W CB -0.817 28.663 29.460 0.032 0.000 1.148 315 W HN -0.026 nan 8.180 nan 0.000 0.498 316 N N -0.159 118.636 118.700 0.159 0.000 2.416 316 N HA -0.117 4.624 4.740 0.001 0.000 0.177 316 N C 1.856 177.353 175.510 -0.022 0.000 1.036 316 N CA 1.677 54.750 53.050 0.039 0.000 0.901 316 N CB -1.178 37.398 38.487 0.147 0.000 0.976 316 N HN 0.533 nan 8.380 nan 0.000 0.444 317 H N 0.149 119.232 119.070 0.021 0.000 2.352 317 H HA 0.093 4.650 4.556 0.001 0.000 0.299 317 H C 1.916 177.212 175.328 -0.054 0.000 1.097 317 H CA 2.137 58.184 56.048 -0.002 0.000 1.311 317 H CB -0.442 29.332 29.762 0.020 0.000 1.377 317 H HN 0.360 nan 8.280 nan 0.000 0.504 318 G N -2.423 106.316 108.800 -0.101 0.000 2.227 318 G HA2 0.294 4.255 3.960 0.001 0.000 0.168 318 G HA3 0.294 4.255 3.960 0.001 0.000 0.168 318 G C 0.768 175.590 174.900 -0.130 0.000 1.006 318 G CA 0.873 45.884 45.100 -0.148 0.000 0.684 318 G HN 1.289 nan 8.290 nan 0.000 0.489 319 K N 0.436 120.775 120.400 -0.102 0.000 2.344 319 K HA 0.650 4.971 4.320 0.001 0.000 0.260 319 K C 0.768 177.278 176.600 -0.150 0.000 0.988 319 K CA 1.043 57.230 56.287 -0.167 0.000 0.909 319 K CB 0.001 32.326 32.500 -0.291 0.000 0.968 319 K HN 1.743 nan 8.250 nan 0.000 0.505 320 T N 0.069 114.515 114.554 -0.179 0.000 2.864 320 T HA 0.613 4.964 4.350 0.001 0.000 0.310 320 T C -0.681 174.014 174.700 -0.009 0.000 1.040 320 T CA -0.736 61.360 62.100 -0.007 0.000 0.977 320 T CB -0.475 68.396 68.868 0.005 0.000 0.976 320 T HN 0.310 nan 8.240 nan 0.000 0.459 321 F N 2.489 122.536 119.950 0.161 0.000 2.443 321 F HA 0.518 5.046 4.527 0.001 0.000 0.353 321 F C 1.325 177.230 175.800 0.176 0.000 1.101 321 F CA -0.453 57.689 58.000 0.238 0.000 1.226 321 F CB 0.893 40.123 39.000 0.383 0.000 1.140 321 F HN 0.505 nan 8.300 nan 0.000 0.557 322 T N 1.945 116.672 114.554 0.288 0.000 2.924 322 T HA 0.581 4.932 4.350 0.001 0.000 0.291 322 T C -1.333 173.346 174.700 -0.036 0.000 1.045 322 T CA -0.631 61.536 62.100 0.112 0.000 1.015 322 T CB 1.877 70.780 68.868 0.058 0.000 1.103 322 T HN 0.813 nan 8.240 nan 0.000 0.496 323 c N 2.974 121.467 118.600 -0.177 0.000 2.811 323 c HA 0.785 5.355 4.570 0.001 0.000 0.352 323 c C -0.695 173.249 174.090 -0.244 0.000 1.098 323 c CA -0.427 55.647 56.329 -0.425 0.000 1.295 323 c CB 0.136 42.182 42.510 -0.773 0.000 1.758 323 c HN 1.075 nan 8.230 nan 0.000 0.488 324 T N 3.046 117.462 114.554 -0.230 0.000 2.841 324 T HA 0.795 5.146 4.350 0.001 0.000 0.285 324 T C -0.280 174.265 174.700 -0.259 0.000 0.991 324 T CA -0.090 61.903 62.100 -0.179 0.000 0.966 324 T CB 1.483 70.277 68.868 -0.123 0.000 0.962 324 T HN 1.586 nan 8.240 nan 0.000 0.438 325 A N 2.667 125.301 122.820 -0.310 0.000 2.306 325 A HA 0.906 5.227 4.320 0.001 0.000 0.330 325 A C 0.288 177.679 177.584 -0.322 0.000 1.146 325 A CA -0.840 50.886 52.037 -0.518 0.000 0.827 325 A CB 0.776 19.449 19.000 -0.545 0.000 1.178 325 A HN 1.659 nan 8.150 nan 0.000 0.490 326 A N 1.742 124.367 122.820 -0.325 0.000 2.646 326 A HA 0.610 4.930 4.320 0.001 0.000 0.312 326 A C -0.553 176.918 177.584 -0.189 0.000 1.245 326 A CA -0.515 51.361 52.037 -0.268 0.000 0.755 326 A CB -0.251 18.635 19.000 -0.190 0.000 1.132 326 A HN 1.264 nan 8.150 nan 0.000 0.458 327 Y N 1.414 121.642 120.300 -0.120 0.000 2.545 327 Y HA 0.798 5.349 4.550 0.001 0.000 0.324 327 Y C -1.490 174.383 175.900 -0.045 0.000 1.220 327 Y CA -2.561 55.494 58.100 -0.075 0.000 1.290 327 Y CB 0.287 38.707 38.460 -0.067 0.000 1.355 327 Y HN 0.291 nan 8.280 nan 0.000 0.516 328 P HA -0.010 nan 4.420 nan 0.000 0.221 328 P C 0.913 178.315 177.300 0.169 0.000 1.155 328 P CA 1.788 64.952 63.100 0.107 0.000 0.812 328 P CB -0.218 31.538 31.700 0.095 0.000 0.801 329 E N 0.392 120.844 120.200 0.421 0.000 2.527 329 E HA 0.218 4.569 4.350 0.001 0.000 0.204 329 E C 1.109 177.927 176.600 0.363 0.000 1.132 329 E CA 1.030 57.635 56.400 0.342 0.000 0.905 329 E CB -1.180 28.656 29.700 0.227 0.000 0.875 329 E HN 0.670 nan 8.360 nan 0.000 0.548 330 S N -2.488 113.283 115.700 0.118 0.000 2.643 330 S HA 0.731 5.202 4.470 0.001 0.000 0.270 330 S C 0.852 175.351 174.600 -0.168 0.000 1.166 330 S CA 0.113 58.283 58.200 -0.050 0.000 0.815 330 S CB 0.630 63.762 63.200 -0.114 0.000 1.139 330 S HN 0.687 nan 8.310 nan 0.000 0.472 331 K N 0.060 120.386 120.400 -0.123 0.000 2.374 331 K HA 0.606 4.927 4.320 0.001 0.000 0.202 331 K C 0.363 176.884 176.600 -0.131 0.000 1.040 331 K CA 1.211 57.431 56.287 -0.111 0.000 1.085 331 K CB -0.130 32.333 32.500 -0.060 0.000 0.873 331 K HN 1.195 nan 8.250 nan 0.000 0.539 332 T N 0.501 114.954 114.554 -0.167 0.000 2.848 332 T HA 0.559 4.910 4.350 0.001 0.000 0.285 332 T C -3.187 171.383 174.700 -0.217 0.000 0.995 332 T CA -2.068 59.944 62.100 -0.147 0.000 0.970 332 T CB 1.936 70.758 68.868 -0.077 0.000 0.976 332 T HN -0.018 nan 8.240 nan 0.000 0.441 333 P HA 0.294 nan 4.420 nan 0.000 0.276 333 P C -0.164 177.066 177.300 -0.116 0.000 1.264 333 P CA -0.509 62.475 63.100 -0.193 0.000 0.769 333 P CB 0.351 31.959 31.700 -0.153 0.000 0.840 334 L N 2.770 123.946 121.223 -0.079 0.000 2.467 334 L HA 0.331 4.672 4.340 0.001 0.000 0.270 334 L C 0.662 177.499 176.870 -0.056 0.000 1.205 334 L CA 0.462 55.292 54.840 -0.015 0.000 0.828 334 L CB 0.181 42.279 42.059 0.065 0.000 1.101 334 L HN 0.337 nan 8.230 nan 0.000 0.479 335 T N 0.772 115.302 114.554 -0.041 0.000 2.916 335 T HA 0.713 5.064 4.350 0.001 0.000 0.305 335 T C -0.808 173.869 174.700 -0.039 0.000 1.119 335 T CA -0.565 61.502 62.100 -0.055 0.000 1.008 335 T CB 2.162 71.001 68.868 -0.047 0.000 1.129 335 T HN 0.744 nan 8.240 nan 0.000 0.480 336 A N 1.573 124.362 122.820 -0.050 0.000 2.454 336 A HA 0.910 5.230 4.320 0.001 0.000 0.302 336 A C -0.712 176.872 177.584 -0.001 0.000 1.079 336 A CA -0.773 51.248 52.037 -0.028 0.000 0.731 336 A CB 1.731 20.705 19.000 -0.042 0.000 1.299 336 A HN 0.690 nan 8.150 nan 0.000 0.413 337 T N 0.595 115.169 114.554 0.033 0.000 2.991 337 T HA 0.686 5.037 4.350 0.001 0.000 0.303 337 T C -0.570 174.199 174.700 0.115 0.000 1.015 337 T CA 0.121 62.269 62.100 0.080 0.000 1.007 337 T CB 0.974 69.878 68.868 0.060 0.000 1.034 337 T HN 1.801 nan 8.240 nan 0.000 0.446 338 L N 0.220 121.565 121.223 0.203 0.000 2.371 338 L HA 1.123 5.464 4.340 0.001 0.000 0.262 338 L C -0.028 177.020 176.870 0.296 0.000 1.006 338 L CA -0.802 54.184 54.840 0.244 0.000 0.818 338 L CB 0.762 43.002 42.059 0.301 0.000 1.354 338 L HN 1.223 nan 8.230 nan 0.000 0.415 339 S N 0.395 116.181 115.700 0.144 0.000 2.547 339 S HA 0.668 5.139 4.470 0.001 0.000 0.270 339 S C -0.270 174.087 174.600 -0.406 0.000 1.150 339 S CA -0.267 57.867 58.200 -0.110 0.000 0.850 339 S CB 0.887 64.056 63.200 -0.051 0.000 1.118 339 S HN 1.262 nan 8.310 nan 0.000 0.461 340 K N 1.255 121.118 120.400 -0.896 0.000 2.550 340 K HA 0.394 4.715 4.320 0.001 0.000 0.280 340 K C 0.795 177.268 176.600 -0.211 0.000 0.987 340 K CA 0.716 56.578 56.287 -0.708 0.000 1.048 340 K CB -0.093 31.984 32.500 -0.705 0.000 0.879 340 K HN 0.959 nan 8.250 nan 0.000 0.491 341 S N 2.035 117.716 115.700 -0.032 0.000 2.580 341 S HA 0.320 4.791 4.470 0.001 0.000 0.266 341 S C 0.592 175.210 174.600 0.030 0.000 1.354 341 S CA 0.042 58.267 58.200 0.042 0.000 1.008 341 S CB 0.545 63.816 63.200 0.120 0.000 0.898 341 S HN 0.769 nan 8.310 nan 0.000 0.555 342 G N -0.308 108.528 108.800 0.059 0.000 2.887 342 G HA2 0.478 4.439 3.960 0.001 0.000 0.277 342 G HA3 0.478 4.439 3.960 0.001 0.000 0.277 342 G C 0.041 175.013 174.900 0.121 0.000 1.346 342 G CA -0.368 44.770 45.100 0.062 0.000 1.058 342 G HN 0.856 nan 8.290 nan 0.000 0.535 343 N N 0.016 118.791 118.700 0.125 0.000 2.727 343 N HA -0.163 4.578 4.740 0.001 0.000 0.249 343 N C 0.619 176.338 175.510 0.348 0.000 1.048 343 N CA 1.136 54.315 53.050 0.215 0.000 0.714 343 N CB -1.280 37.344 38.487 0.229 0.000 0.959 343 N HN 1.022 nan 8.380 nan 0.000 0.544 344 T N -1.827 112.865 114.554 0.230 0.000 2.930 344 T HA 0.400 4.750 4.350 0.001 0.000 0.306 344 T C 0.102 174.997 174.700 0.326 0.000 1.045 344 T CA -0.038 62.238 62.100 0.292 0.000 1.134 344 T CB 0.501 69.457 68.868 0.147 0.000 0.961 344 T HN 0.130 nan 8.240 nan 0.000 0.545 345 F N 0.937 121.010 119.950 0.204 0.000 2.499 345 F HA 0.584 5.111 4.527 0.001 0.000 0.333 345 F C 1.003 176.946 175.800 0.238 0.000 1.138 345 F CA -1.043 57.060 58.000 0.172 0.000 0.945 345 F CB 1.112 40.184 39.000 0.120 0.000 1.181 345 F HN 0.971 nan 8.300 nan 0.000 0.435 346 R N 3.287 123.942 120.500 0.258 0.000 2.623 346 R HA 0.458 4.799 4.340 0.001 0.000 0.271 346 R C -2.819 173.597 176.300 0.194 0.000 1.043 346 R CA -1.262 54.972 56.100 0.223 0.000 1.083 346 R CB -1.192 29.172 30.300 0.107 0.000 0.974 346 R HN 0.376 nan 8.270 nan 0.000 0.436 347 P HA 0.263 nan 4.420 nan 0.000 0.276 347 P C -0.948 176.373 177.300 0.036 0.000 1.244 347 P CA -0.379 62.777 63.100 0.094 0.000 0.801 347 P CB 0.903 32.489 31.700 -0.190 0.000 1.006 348 E N 1.386 121.604 120.200 0.030 0.000 2.186 348 E HA 0.328 4.679 4.350 0.001 0.000 0.255 348 E C -1.316 175.101 176.600 -0.305 0.000 0.881 348 E CA -0.653 55.685 56.400 -0.104 0.000 0.752 348 E CB 0.196 29.876 29.700 -0.033 0.000 1.176 348 E HN 0.017 nan 8.360 nan 0.000 0.421 349 V N 4.924 124.629 119.914 -0.349 0.000 2.686 349 V HA 0.425 4.546 4.120 0.001 0.000 0.295 349 V C -0.088 175.647 176.094 -0.599 0.000 1.057 349 V CA -0.487 61.593 62.300 -0.367 0.000 1.012 349 V CB 1.173 32.871 31.823 -0.208 0.000 1.006 349 V HN 0.656 nan 8.190 nan 0.000 0.477 350 H N 3.249 122.317 119.070 -0.004 0.000 2.771 350 H HA 0.511 5.068 4.556 0.001 0.000 0.361 350 H C -1.321 174.010 175.328 0.006 0.000 1.108 350 H CA -0.908 55.145 56.048 0.008 0.000 1.201 350 H CB 2.178 31.951 29.762 0.018 0.000 1.681 350 H HN 0.414 nan 8.280 nan 0.000 0.534 351 L N 3.966 125.285 121.223 0.161 0.000 2.356 351 L HA 0.302 4.642 4.340 0.001 0.000 0.264 351 L C -0.702 176.243 176.870 0.125 0.000 1.029 351 L CA -0.189 54.724 54.840 0.121 0.000 0.897 351 L CB 0.166 42.291 42.059 0.110 0.000 1.256 351 L HN 0.401 nan 8.230 nan 0.000 0.444 352 L N 5.825 127.111 121.223 0.105 0.000 2.313 352 L HA 0.394 4.735 4.340 0.001 0.000 0.282 352 L C -1.897 174.973 176.870 0.000 0.000 1.092 352 L CA -1.854 53.017 54.840 0.052 0.000 0.831 352 L CB 0.259 42.337 42.059 0.031 0.000 1.159 352 L HN 0.339 nan 8.230 nan 0.000 0.442 353 P HA 0.069 nan 4.420 nan 0.000 0.268 353 P C -2.404 174.731 177.300 -0.275 0.000 1.208 353 P CA -0.704 62.308 63.100 -0.146 0.000 0.777 353 P CB -0.105 31.597 31.700 0.002 0.000 0.875 354 P HA 0.128 nan 4.420 nan 0.000 0.268 354 P C -2.291 174.861 177.300 -0.247 0.000 1.204 354 P CA -0.776 62.053 63.100 -0.451 0.000 0.768 354 P CB -0.852 30.417 31.700 -0.718 0.000 0.842 355 P HA -0.022 nan 4.420 nan 0.000 0.261 355 P C 0.694 177.944 177.300 -0.083 0.000 1.183 355 P CA 0.672 63.714 63.100 -0.098 0.000 0.761 355 P CB 0.156 31.809 31.700 -0.079 0.000 0.785 356 S N 2.485 118.155 115.700 -0.050 0.000 2.380 356 S HA -0.286 4.185 4.470 0.001 0.000 0.229 356 S C 2.131 176.718 174.600 -0.022 0.000 1.043 356 S CA 2.056 60.242 58.200 -0.023 0.000 1.038 356 S CB -0.764 62.433 63.200 -0.005 0.000 0.872 356 S HN 0.742 nan 8.310 nan 0.000 0.456 357 E N 0.734 120.918 120.200 -0.026 0.000 2.347 357 E HA -0.006 4.345 4.350 0.001 0.000 0.196 357 E C 1.833 178.416 176.600 -0.028 0.000 1.008 357 E CA 1.462 57.849 56.400 -0.021 0.000 0.852 357 E CB -1.290 28.399 29.700 -0.019 0.000 0.783 357 E HN 0.870 nan 8.360 nan 0.000 0.505 358 E N -0.387 119.784 120.200 -0.048 0.000 2.060 358 E HA 0.314 4.665 4.350 0.001 0.000 0.189 358 E C 2.453 179.021 176.600 -0.054 0.000 0.974 358 E CA 1.263 57.628 56.400 -0.059 0.000 0.808 358 E CB -1.193 28.451 29.700 -0.092 0.000 0.768 358 E HN 1.129 nan 8.360 nan 0.000 0.453 359 L N 0.185 121.370 121.223 -0.063 0.000 2.549 359 L HA 0.608 4.949 4.340 0.001 0.000 0.230 359 L C 2.684 179.565 176.870 0.017 0.000 1.162 359 L CA 2.172 56.996 54.840 -0.027 0.000 0.834 359 L CB -1.473 40.578 42.059 -0.013 0.000 0.947 359 L HN 0.676 nan 8.230 nan 0.000 0.452 360 A N -1.254 121.570 122.820 0.007 0.000 2.115 360 A HA 0.499 4.820 4.320 0.001 0.000 0.211 360 A C 2.002 179.593 177.584 0.012 0.000 1.169 360 A CA 1.056 53.103 52.037 0.016 0.000 0.787 360 A CB -0.367 18.641 19.000 0.012 0.000 0.858 360 A HN 1.437 nan 8.150 nan 0.000 0.474 361 L N -0.626 120.599 121.223 0.003 0.000 2.672 361 L HA 0.480 4.821 4.340 0.001 0.000 0.236 361 L C 1.080 177.955 176.870 0.008 0.000 1.186 361 L CA 0.951 55.792 54.840 0.003 0.000 0.977 361 L CB -2.812 39.244 42.059 -0.005 0.000 1.203 361 L HN 0.985 nan 8.230 nan 0.000 0.448 362 N N -0.797 117.913 118.700 0.017 0.000 2.913 362 N HA 0.242 4.983 4.740 0.001 0.000 0.301 362 N C 0.678 176.201 175.510 0.022 0.000 1.061 362 N CA 2.076 55.143 53.050 0.028 0.000 0.827 362 N CB -1.368 37.139 38.487 0.034 0.000 0.971 362 N HN 1.929 nan 8.380 nan 0.000 0.606 363 E N -0.242 119.967 120.200 0.015 0.000 3.459 363 E HA 0.661 5.012 4.350 0.001 0.000 0.235 363 E C -0.094 176.509 176.600 0.004 0.000 1.213 363 E CA 0.509 56.915 56.400 0.010 0.000 1.399 363 E CB 0.414 30.115 29.700 0.002 0.000 2.801 363 E HN 0.862 nan 8.360 nan 0.000 0.781 364 L N 2.477 123.690 121.223 -0.016 0.000 2.345 364 L HA 0.636 4.977 4.340 0.001 0.000 0.274 364 L C -0.162 176.666 176.870 -0.069 0.000 0.999 364 L CA -1.168 53.651 54.840 -0.035 0.000 0.849 364 L CB 1.704 43.742 42.059 -0.035 0.000 1.220 364 L HN 0.572 nan 8.230 nan 0.000 0.422 365 V N 0.002 119.853 119.914 -0.105 0.000 2.863 365 V HA 0.679 4.800 4.120 0.001 0.000 0.307 365 V C 0.173 176.128 176.094 -0.232 0.000 1.061 365 V CA -0.333 61.857 62.300 -0.185 0.000 1.024 365 V CB 1.567 33.227 31.823 -0.272 0.000 1.049 365 V HN 0.654 nan 8.190 nan 0.000 0.471 366 T N 4.188 118.591 114.554 -0.252 0.000 2.807 366 T HA 0.664 5.014 4.350 0.001 0.000 0.279 366 T C -0.453 174.084 174.700 -0.272 0.000 0.993 366 T CA -0.349 61.611 62.100 -0.233 0.000 0.970 366 T CB 1.206 69.995 68.868 -0.132 0.000 0.950 366 T HN 0.639 nan 8.240 nan 0.000 0.441 367 L N 2.923 123.988 121.223 -0.264 0.000 2.307 367 L HA 0.577 4.918 4.340 0.001 0.000 0.284 367 L C 0.078 177.003 176.870 0.091 0.000 1.023 367 L CA -0.790 53.974 54.840 -0.127 0.000 0.810 367 L CB 1.641 43.645 42.059 -0.090 0.000 1.231 367 L HN 0.621 nan 8.230 nan 0.000 0.423 368 T N 1.020 115.685 114.554 0.184 0.000 2.807 368 T HA 0.297 4.647 4.350 0.001 0.000 0.279 368 T C -0.711 174.164 174.700 0.292 0.000 0.993 368 T CA -0.380 61.867 62.100 0.246 0.000 0.970 368 T CB 1.709 70.646 68.868 0.114 0.000 0.950 368 T HN 0.581 nan 8.240 nan 0.000 0.441 369 c N 4.410 123.212 118.600 0.338 0.000 2.382 369 c HA 0.837 5.408 4.570 0.001 0.000 0.327 369 c C -0.880 173.288 174.090 0.130 0.000 1.250 369 c CA -0.742 55.676 56.329 0.148 0.000 1.707 369 c CB -0.061 42.432 42.510 -0.027 0.000 2.272 369 c HN 0.827 nan 8.230 nan 0.000 0.506 370 L N 5.828 127.107 121.223 0.092 0.000 2.372 370 L HA 0.723 5.064 4.340 0.001 0.000 0.273 370 L C -0.132 176.779 176.870 0.068 0.000 0.989 370 L CA -0.179 54.728 54.840 0.112 0.000 0.841 370 L CB 1.172 43.333 42.059 0.171 0.000 1.225 370 L HN 0.835 nan 8.230 nan 0.000 0.414 371 A N 5.997 128.888 122.820 0.119 0.000 2.256 371 A HA 0.759 5.080 4.320 0.001 0.000 0.317 371 A C -0.345 177.484 177.584 0.409 0.000 1.318 371 A CA -0.598 51.545 52.037 0.177 0.000 0.894 371 A CB 0.380 19.418 19.000 0.063 0.000 1.165 371 A HN 0.685 nan 8.150 nan 0.000 0.525 372 R N 2.281 122.933 120.500 0.253 0.000 2.599 372 R HA 0.528 4.869 4.340 0.001 0.000 0.295 372 R C 0.345 176.647 176.300 0.003 0.000 0.963 372 R CA 0.368 56.518 56.100 0.085 0.000 0.883 372 R CB 1.538 31.889 30.300 0.085 0.000 1.171 372 R HN 1.686 nan 8.270 nan 0.000 0.450 373 G N 4.398 113.047 108.800 -0.252 0.000 2.367 373 G HA2 -0.269 3.692 3.960 0.001 0.000 0.295 373 G HA3 -0.269 3.692 3.960 0.001 0.000 0.295 373 G C -0.621 174.221 174.900 -0.096 0.000 1.019 373 G CA 0.702 45.659 45.100 -0.238 0.000 1.224 373 G HN 0.508 nan 8.290 nan 0.000 0.510 374 F N -0.632 119.316 119.950 -0.003 0.000 2.579 374 F HA 0.879 5.406 4.527 0.001 0.000 0.324 374 F C 1.115 177.049 175.800 0.224 0.000 1.058 374 F CA -0.928 57.083 58.000 0.018 0.000 0.944 374 F CB 0.870 39.618 39.000 -0.419 0.000 1.245 374 F HN 0.177 nan 8.300 nan 0.000 0.477 375 S N 0.940 117.075 115.700 0.724 0.000 2.504 375 S HA -0.082 4.389 4.470 0.001 0.000 0.276 375 S C -1.872 173.098 174.600 0.616 0.000 1.065 375 S CA 1.526 60.131 58.200 0.675 0.000 1.500 375 S CB -0.940 62.650 63.200 0.650 0.000 1.295 375 S HN 0.693 nan 8.310 nan 0.000 0.432 376 P HA 0.484 nan 4.420 nan 0.000 0.288 376 P C 0.418 177.981 177.300 0.438 0.000 1.297 376 P CA -0.063 63.318 63.100 0.469 0.000 0.864 376 P CB 0.716 32.571 31.700 0.258 0.000 1.237 377 K N -0.201 120.109 120.400 -0.151 0.000 2.044 377 K HA -0.149 4.172 4.320 0.001 0.000 0.210 377 K C 0.344 176.977 176.600 0.056 0.000 1.049 377 K CA 2.023 58.039 56.287 -0.452 0.000 0.927 377 K CB -2.107 29.967 32.500 -0.710 0.000 0.713 377 K HN 0.692 nan 8.250 nan 0.000 0.443 378 D N 0.301 120.733 120.400 0.053 0.000 2.772 378 D HA 0.268 4.909 4.640 0.001 0.000 0.227 378 D C -0.024 176.309 176.300 0.056 0.000 1.114 378 D CA 1.229 55.260 54.000 0.052 0.000 0.832 378 D CB 0.292 41.117 40.800 0.041 0.000 1.154 378 D HN 0.595 nan 8.370 nan 0.000 0.514 379 V N -0.150 119.741 119.914 -0.039 0.000 3.000 379 V HA 0.478 4.599 4.120 0.001 0.000 0.300 379 V C -0.916 175.099 176.094 -0.131 0.000 1.251 379 V CA -1.178 61.023 62.300 -0.165 0.000 0.972 379 V CB 1.511 33.064 31.823 -0.451 0.000 1.065 379 V HN 0.347 nan 8.190 nan 0.000 0.431 380 L N 3.287 124.400 121.223 -0.184 0.000 2.307 380 L HA 0.857 5.198 4.340 0.001 0.000 0.284 380 L C -0.766 176.038 176.870 -0.110 0.000 1.023 380 L CA -0.933 53.850 54.840 -0.095 0.000 0.810 380 L CB 1.986 44.021 42.059 -0.039 0.000 1.231 380 L HN 0.562 nan 8.230 nan 0.000 0.423 381 V N 3.648 123.548 119.914 -0.024 0.000 2.483 381 V HA 0.601 4.722 4.120 0.001 0.000 0.297 381 V C -0.204 175.862 176.094 -0.047 0.000 1.027 381 V CA -0.708 61.543 62.300 -0.082 0.000 0.855 381 V CB 1.890 33.670 31.823 -0.072 0.000 0.995 381 V HN 0.686 nan 8.190 nan 0.000 0.424 382 R N 2.366 122.802 120.500 -0.105 0.000 2.837 382 R HA 0.565 4.906 4.340 0.001 0.000 0.271 382 R C -1.827 174.359 176.300 -0.191 0.000 0.993 382 R CA -0.635 55.466 56.100 0.002 0.000 0.931 382 R CB 2.627 33.016 30.300 0.149 0.000 1.206 382 R HN 0.648 nan 8.270 nan 0.000 0.474 383 W N 1.274 122.548 121.300 -0.044 0.000 2.761 383 W HA 0.583 5.243 4.660 0.001 0.000 0.340 383 W C -0.464 176.132 176.519 0.127 0.000 1.072 383 W CA -0.433 56.929 57.345 0.030 0.000 1.215 383 W CB 1.315 30.794 29.460 0.032 0.000 1.420 383 W HN 0.127 nan 8.180 nan 0.000 0.519 384 L N 2.385 123.826 121.223 0.363 0.000 2.365 384 L HA 0.393 4.734 4.340 0.001 0.000 0.273 384 L C -0.495 176.496 176.870 0.202 0.000 1.000 384 L CA -1.170 53.802 54.840 0.221 0.000 0.819 384 L CB 2.048 44.170 42.059 0.105 0.000 1.284 384 L HN 0.285 nan 8.230 nan 0.000 0.418 385 Q N 2.164 122.004 119.800 0.067 0.000 2.462 385 Q HA 0.543 4.884 4.340 0.001 0.000 0.247 385 Q C 0.406 176.310 176.000 -0.160 0.000 1.044 385 Q CA 0.417 56.125 55.803 -0.158 0.000 0.803 385 Q CB 1.257 29.956 28.738 -0.065 0.000 1.190 385 Q HN 0.808 nan 8.270 nan 0.000 0.507 386 G N 2.695 111.368 108.800 -0.212 0.000 3.879 386 G HA2 -0.327 3.634 3.960 0.001 0.000 0.318 386 G HA3 -0.327 3.634 3.960 0.001 0.000 0.318 386 G C 0.618 175.484 174.900 -0.056 0.000 1.344 386 G CA 0.440 45.465 45.100 -0.126 0.000 1.024 386 G HN 0.753 nan 8.290 nan 0.000 0.681 387 S N 0.788 116.464 115.700 -0.039 0.000 2.817 387 S HA 0.601 5.072 4.470 0.001 0.000 0.262 387 S C 0.601 175.196 174.600 -0.008 0.000 1.051 387 S CA 1.388 59.576 58.200 -0.020 0.000 1.185 387 S CB 1.035 64.222 63.200 -0.023 0.000 1.152 387 S HN 1.505 nan 8.310 nan 0.000 0.653 388 Q N 1.531 121.330 119.800 -0.002 0.000 2.290 388 Q HA 0.582 4.923 4.340 0.001 0.000 0.259 388 Q C -0.422 175.612 176.000 0.056 0.000 0.941 388 Q CA -0.715 55.097 55.803 0.016 0.000 0.912 388 Q CB 0.344 29.087 28.738 0.008 0.000 1.244 388 Q HN 0.565 nan 8.270 nan 0.000 0.441 389 E N 1.808 122.047 120.200 0.066 0.000 2.383 389 E HA 0.424 4.775 4.350 0.001 0.000 0.264 389 E C -0.688 175.998 176.600 0.144 0.000 1.050 389 E CA -0.217 56.257 56.400 0.124 0.000 0.896 389 E CB 0.530 30.287 29.700 0.094 0.000 0.982 389 E HN 0.673 nan 8.360 nan 0.000 0.424 390 L N 3.893 125.258 121.223 0.237 0.000 2.400 390 L HA 0.481 4.822 4.340 0.001 0.000 0.264 390 L C -2.047 174.890 176.870 0.111 0.000 1.061 390 L CA -2.528 52.418 54.840 0.176 0.000 0.799 390 L CB 0.637 42.837 42.059 0.235 0.000 1.240 390 L HN 0.493 nan 8.230 nan 0.000 0.461 391 P HA 0.128 nan 4.420 nan 0.000 0.271 391 P C 0.565 177.662 177.300 -0.338 0.000 1.220 391 P CA -0.009 63.027 63.100 -0.107 0.000 0.768 391 P CB 0.868 32.506 31.700 -0.104 0.000 0.848 392 R N 3.239 123.568 120.500 -0.284 0.000 2.174 392 R HA -0.254 4.087 4.340 0.001 0.000 0.253 392 R C 2.049 177.935 176.300 -0.691 0.000 1.165 392 R CA 2.737 58.537 56.100 -0.501 0.000 0.984 392 R CB -2.221 28.013 30.300 -0.110 0.000 0.873 392 R HN 0.649 nan 8.270 nan 0.000 0.456 393 E N -0.125 119.844 120.200 -0.384 0.000 2.338 393 E HA -0.006 4.344 4.350 0.001 0.000 0.197 393 E C 2.302 178.719 176.600 -0.306 0.000 1.007 393 E CA 1.816 58.045 56.400 -0.284 0.000 0.849 393 E CB -0.890 28.710 29.700 -0.166 0.000 0.774 393 E HN 0.898 nan 8.360 nan 0.000 0.506 394 K N -0.285 119.873 120.400 -0.404 0.000 2.361 394 K HA 0.312 4.633 4.320 0.001 0.000 0.196 394 K C 0.909 177.366 176.600 -0.239 0.000 1.039 394 K CA 0.897 57.027 56.287 -0.262 0.000 1.001 394 K CB -0.409 31.999 32.500 -0.152 0.000 0.795 394 K HN 0.769 nan 8.250 nan 0.000 0.495 395 Y N -2.850 117.372 120.300 -0.129 0.000 2.686 395 Y HA 0.748 5.299 4.550 0.001 0.000 0.330 395 Y C -0.589 175.219 175.900 -0.152 0.000 1.082 395 Y CA -3.286 54.690 58.100 -0.206 0.000 1.158 395 Y CB 0.775 39.028 38.460 -0.345 0.000 1.333 395 Y HN -0.123 nan 8.280 nan 0.000 0.519 396 L N 1.218 122.509 121.223 0.113 0.000 2.376 396 L HA 0.728 5.069 4.340 0.001 0.000 0.275 396 L C -1.213 175.595 176.870 -0.104 0.000 0.987 396 L CA -0.248 54.529 54.840 -0.104 0.000 0.828 396 L CB 1.816 43.668 42.059 -0.345 0.000 1.249 396 L HN 0.850 nan 8.230 nan 0.000 0.409 397 T N 4.762 119.279 114.554 -0.062 0.000 2.812 397 T HA 0.422 4.773 4.350 0.001 0.000 0.282 397 T C -0.350 174.345 174.700 -0.009 0.000 0.990 397 T CA -0.341 61.802 62.100 0.071 0.000 0.960 397 T CB 0.751 69.740 68.868 0.202 0.000 0.948 397 T HN 0.450 nan 8.240 nan 0.000 0.438 398 W N 1.456 122.819 121.300 0.104 0.000 1.966 398 W HA 0.590 5.250 4.660 0.001 0.000 0.367 398 W C 0.800 177.366 176.519 0.078 0.000 1.451 398 W CA -0.926 56.468 57.345 0.081 0.000 1.538 398 W CB 0.473 29.978 29.460 0.075 0.000 1.251 398 W HN 0.617 nan 8.180 nan 0.000 0.671 399 A N 0.706 123.725 122.820 0.331 0.000 2.279 399 A HA 0.320 4.641 4.320 0.001 0.000 0.303 399 A C -0.151 177.550 177.584 0.195 0.000 1.108 399 A CA -0.372 51.785 52.037 0.199 0.000 0.830 399 A CB 0.737 19.821 19.000 0.141 0.000 1.106 399 A HN 0.391 nan 8.150 nan 0.000 0.493 400 S N 0.741 116.528 115.700 0.145 0.000 2.498 400 S HA 0.285 4.756 4.470 0.001 0.000 0.281 400 S C -0.005 174.660 174.600 0.110 0.000 1.265 400 S CA -0.243 58.052 58.200 0.158 0.000 1.071 400 S CB -0.329 62.933 63.200 0.104 0.000 0.894 400 S HN 0.541 nan 8.310 nan 0.000 0.491 401 R N 3.124 123.724 120.500 0.167 0.000 2.637 401 R HA 0.286 4.627 4.340 0.001 0.000 0.291 401 R C -0.099 176.372 176.300 0.285 0.000 0.963 401 R CA -0.645 55.564 56.100 0.182 0.000 0.901 401 R CB 1.386 31.742 30.300 0.093 0.000 1.160 401 R HN 0.718 nan 8.270 nan 0.000 0.457 402 Q N 2.042 122.041 119.800 0.333 0.000 2.352 402 Q HA 0.062 4.403 4.340 0.001 0.000 0.260 402 Q C -0.545 175.401 176.000 -0.090 0.000 0.976 402 Q CA 0.150 55.967 55.803 0.023 0.000 0.881 402 Q CB 0.829 29.536 28.738 -0.051 0.000 1.235 402 Q HN 0.569 nan 8.270 nan 0.000 0.419 403 E N 3.110 123.184 120.200 -0.209 0.000 2.249 403 E HA 0.507 4.858 4.350 0.001 0.000 0.263 403 E C -2.483 174.027 176.600 -0.151 0.000 0.950 403 E CA -2.555 53.752 56.400 -0.154 0.000 0.827 403 E CB 0.546 30.149 29.700 -0.162 0.000 1.220 403 E HN 0.403 nan 8.360 nan 0.000 0.411 404 P HA 0.109 nan 4.420 nan 0.000 0.259 404 P C -1.089 176.148 177.300 -0.106 0.000 1.211 404 P CA 0.895 63.940 63.100 -0.092 0.000 0.810 404 P CB 0.055 31.714 31.700 -0.069 0.000 0.815 405 S N 1.215 116.845 115.700 -0.117 0.000 2.543 405 S HA 0.644 5.115 4.470 0.001 0.000 0.273 405 S C -0.323 174.215 174.600 -0.105 0.000 1.152 405 S CA -0.703 57.425 58.200 -0.120 0.000 0.910 405 S CB 0.956 64.053 63.200 -0.171 0.000 1.105 405 S HN 0.382 nan 8.310 nan 0.000 0.465 406 Q N 0.417 120.169 119.800 -0.079 0.000 2.288 406 Q HA 0.730 5.071 4.340 0.001 0.000 0.254 406 Q C 1.441 177.402 176.000 -0.065 0.000 0.932 406 Q CA 0.361 56.127 55.803 -0.062 0.000 0.902 406 Q CB 0.282 28.995 28.738 -0.042 0.000 1.203 406 Q HN 2.821 nan 8.270 nan 0.000 0.415 407 G N 1.121 109.886 108.800 -0.059 0.000 5.229 407 G HA2 -0.284 3.676 3.960 0.001 0.000 0.250 407 G HA3 -0.284 3.676 3.960 0.001 0.000 0.250 407 G C 0.875 175.726 174.900 -0.081 0.000 1.380 407 G CA 1.246 46.316 45.100 -0.052 0.000 0.933 407 G HN 2.068 nan 8.290 nan 0.000 0.731 408 T N -0.313 114.172 114.554 -0.115 0.000 2.845 408 T HA 0.586 4.936 4.350 0.001 0.000 0.288 408 T C -0.041 174.454 174.700 -0.342 0.000 0.980 408 T CA 0.504 62.478 62.100 -0.211 0.000 1.071 408 T CB 1.797 70.519 68.868 -0.243 0.000 0.941 408 T HN 0.557 nan 8.240 nan 0.000 0.487 409 T N 4.020 118.344 114.554 -0.385 0.000 2.739 409 T HA 0.472 4.823 4.350 0.001 0.000 0.298 409 T C 0.579 174.833 174.700 -0.743 0.000 0.929 409 T CA -0.457 61.348 62.100 -0.492 0.000 1.014 409 T CB -0.187 68.461 68.868 -0.366 0.000 0.914 409 T HN 0.958 nan 8.240 nan 0.000 0.509 410 T N 1.103 115.173 114.554 -0.807 0.000 2.907 410 T HA 0.791 5.142 4.350 0.001 0.000 0.292 410 T C -0.651 173.478 174.700 -0.951 0.000 1.043 410 T CA -0.831 60.770 62.100 -0.833 0.000 1.003 410 T CB 1.015 69.518 68.868 -0.608 0.000 1.084 410 T HN 0.232 nan 8.240 nan 0.000 0.483 411 F N 0.646 120.221 119.950 -0.624 0.000 2.557 411 F HA 0.868 5.396 4.527 0.001 0.000 0.336 411 F C 0.637 175.813 175.800 -1.040 0.000 1.058 411 F CA -0.975 56.612 58.000 -0.688 0.000 0.988 411 F CB 1.725 40.413 39.000 -0.520 0.000 1.275 411 F HN 0.998 nan 8.300 nan 0.000 0.488 412 A N 0.207 122.840 122.820 -0.313 0.000 2.527 412 A HA 0.936 5.257 4.320 0.001 0.000 0.293 412 A C -1.715 175.990 177.584 0.202 0.000 1.117 412 A CA -0.757 51.200 52.037 -0.133 0.000 0.723 412 A CB 1.805 20.765 19.000 -0.066 0.000 1.313 412 A HN 0.553 nan 8.150 nan 0.000 0.411 413 V N 0.422 120.523 119.914 0.311 0.000 2.969 413 V HA 0.684 4.805 4.120 0.001 0.000 0.304 413 V C -0.365 175.855 176.094 0.210 0.000 1.192 413 V CA -0.159 62.312 62.300 0.285 0.000 0.962 413 V CB 2.238 34.252 31.823 0.319 0.000 1.045 413 V HN 1.345 nan 8.190 nan 0.000 0.428 414 T N -0.266 114.424 114.554 0.227 0.000 2.887 414 T HA 0.824 5.174 4.350 0.001 0.000 0.288 414 T C -0.604 174.407 174.700 0.519 0.000 1.021 414 T CA -0.829 61.412 62.100 0.235 0.000 1.000 414 T CB 1.955 70.809 68.868 -0.024 0.000 1.034 414 T HN 0.658 nan 8.240 nan 0.000 0.467 415 S N 1.189 117.180 115.700 0.485 0.000 2.547 415 S HA 0.666 5.137 4.470 0.001 0.000 0.281 415 S C -1.308 173.632 174.600 0.566 0.000 1.118 415 S CA -0.844 57.694 58.200 0.563 0.000 0.947 415 S CB 0.664 64.165 63.200 0.502 0.000 1.053 415 S HN 0.674 nan 8.310 nan 0.000 0.482 416 I N 4.670 125.478 120.570 0.398 0.000 2.390 416 I HA 0.398 4.569 4.170 0.001 0.000 0.283 416 I C -0.830 175.202 176.117 -0.142 0.000 1.016 416 I CA -0.662 60.747 61.300 0.182 0.000 1.151 416 I CB 1.182 39.361 38.000 0.297 0.000 1.293 416 I HN 0.538 nan 8.210 nan 0.000 0.458 417 L N 7.752 128.672 121.223 -0.505 0.000 2.264 417 L HA 0.446 4.787 4.340 0.001 0.000 0.287 417 L C 0.150 176.759 176.870 -0.434 0.000 1.039 417 L CA -0.185 54.201 54.840 -0.756 0.000 0.829 417 L CB 0.267 41.250 42.059 -1.792 0.000 1.211 417 L HN 0.319 nan 8.230 nan 0.000 0.427 418 R N 3.881 124.231 120.500 -0.251 0.000 2.267 418 R HA 0.498 4.839 4.340 0.001 0.000 0.319 418 R C -0.977 175.240 176.300 -0.139 0.000 1.067 418 R CA -0.211 55.785 56.100 -0.174 0.000 0.936 418 R CB 1.146 31.381 30.300 -0.109 0.000 1.006 418 R HN 0.476 nan 8.270 nan 0.000 0.452 419 V N 1.799 121.628 119.914 -0.142 0.000 2.864 419 V HA 0.477 4.598 4.120 0.001 0.000 0.314 419 V C -0.026 176.074 176.094 0.010 0.000 1.073 419 V CA -1.280 60.995 62.300 -0.041 0.000 0.956 419 V CB 2.057 33.802 31.823 -0.131 0.000 1.023 419 V HN 0.821 nan 8.190 nan 0.000 0.435 420 A N 2.328 125.206 122.820 0.097 0.000 2.438 420 A HA 0.565 4.886 4.320 0.001 0.000 0.280 420 A C 1.518 179.182 177.584 0.134 0.000 1.160 420 A CA 0.427 52.521 52.037 0.094 0.000 0.821 420 A CB 0.035 19.095 19.000 0.101 0.000 1.101 420 A HN 1.494 nan 8.150 nan 0.000 0.515 421 A N 3.036 125.912 122.820 0.093 0.000 1.909 421 A HA -0.190 4.131 4.320 0.001 0.000 0.221 421 A C 2.186 179.880 177.584 0.182 0.000 1.223 421 A CA 3.142 55.255 52.037 0.128 0.000 0.658 421 A CB -1.294 17.752 19.000 0.078 0.000 0.831 421 A HN 1.361 nan 8.150 nan 0.000 0.462 422 E N -0.433 119.847 120.200 0.133 0.000 2.086 422 E HA -0.349 4.002 4.350 0.001 0.000 0.200 422 E C 1.787 178.477 176.600 0.150 0.000 1.012 422 E CA 1.912 58.383 56.400 0.118 0.000 0.812 422 E CB -1.116 28.635 29.700 0.085 0.000 0.743 422 E HN 0.752 nan 8.360 nan 0.000 0.453 423 D N -0.992 119.528 120.400 0.199 0.000 2.092 423 D HA -0.152 4.489 4.640 0.001 0.000 0.193 423 D C 1.851 178.351 176.300 0.333 0.000 0.994 423 D CA 1.451 55.602 54.000 0.252 0.000 0.828 423 D CB -0.446 40.566 40.800 0.352 0.000 0.963 423 D HN 0.722 nan 8.370 nan 0.000 0.450 424 W N 2.179 123.629 121.300 0.249 0.000 2.318 424 W HA -0.319 4.342 4.660 0.001 0.000 0.313 424 W C 2.464 179.066 176.519 0.139 0.000 1.221 424 W CA 2.706 60.180 57.345 0.215 0.000 1.266 424 W CB -0.062 29.419 29.460 0.035 0.000 1.150 424 W HN -0.068 nan 8.180 nan 0.000 0.496 425 K N 0.733 121.238 120.400 0.175 0.000 2.002 425 K HA -0.213 4.108 4.320 0.001 0.000 0.209 425 K C 2.190 178.783 176.600 -0.012 0.000 1.048 425 K CA 3.239 59.563 56.287 0.062 0.000 0.930 425 K CB -1.629 30.942 32.500 0.118 0.000 0.714 425 K HN 0.312 nan 8.250 nan 0.000 0.438 426 K N -0.749 119.666 120.400 0.025 0.000 2.160 426 K HA 0.086 4.407 4.320 0.001 0.000 0.206 426 K C 2.263 178.838 176.600 -0.041 0.000 1.047 426 K CA 2.417 58.705 56.287 0.003 0.000 0.930 426 K CB -0.950 31.565 32.500 0.024 0.000 0.720 426 K HN 1.701 nan 8.250 nan 0.000 0.450 427 G N -2.344 106.411 108.800 -0.075 0.000 2.318 427 G HA2 0.170 4.131 3.960 0.001 0.000 0.172 427 G HA3 0.170 4.131 3.960 0.001 0.000 0.172 427 G C 0.400 175.241 174.900 -0.100 0.000 1.002 427 G CA 0.764 45.786 45.100 -0.129 0.000 0.697 427 G HN 1.265 nan 8.290 nan 0.000 0.483 428 D N 0.718 121.097 120.400 -0.036 0.000 2.648 428 D HA 0.450 5.091 4.640 0.001 0.000 0.229 428 D C 0.726 176.973 176.300 -0.089 0.000 1.119 428 D CA 1.550 55.499 54.000 -0.084 0.000 0.850 428 D CB 0.309 41.059 40.800 -0.082 0.000 1.169 428 D HN 0.932 nan 8.370 nan 0.000 0.489 429 T N 0.105 114.552 114.554 -0.177 0.000 2.918 429 T HA 0.654 5.005 4.350 0.001 0.000 0.283 429 T C -0.898 173.677 174.700 -0.208 0.000 1.001 429 T CA -0.358 61.717 62.100 -0.043 0.000 1.041 429 T CB 0.162 69.013 68.868 -0.027 0.000 1.028 429 T HN 0.402 nan 8.240 nan 0.000 0.511 430 F N 0.878 120.947 119.950 0.198 0.000 2.601 430 F HA 0.602 5.130 4.527 0.001 0.000 0.309 430 F C 0.011 175.948 175.800 0.228 0.000 1.089 430 F CA -0.790 57.377 58.000 0.279 0.000 0.940 430 F CB 2.564 41.819 39.000 0.426 0.000 1.273 430 F HN 0.606 nan 8.300 nan 0.000 0.450 431 S N 0.204 116.123 115.700 0.364 0.000 2.549 431 S HA 0.555 5.025 4.470 0.001 0.000 0.280 431 S C -1.597 172.928 174.600 -0.126 0.000 1.109 431 S CA -0.837 57.437 58.200 0.123 0.000 0.905 431 S CB 1.875 65.112 63.200 0.063 0.000 1.081 431 S HN 0.822 nan 8.310 nan 0.000 0.477 432 c N 4.435 122.829 118.600 -0.343 0.000 2.301 432 c HA 0.651 5.222 4.570 0.001 0.000 0.323 432 c C -0.439 173.439 174.090 -0.354 0.000 1.265 432 c CA -0.596 55.301 56.329 -0.719 0.000 1.503 432 c CB -1.187 40.813 42.510 -0.851 0.000 2.195 432 c HN 0.898 nan 8.230 nan 0.000 0.477 433 M N 6.189 125.628 119.600 -0.268 0.000 2.149 433 M HA 0.442 4.923 4.480 0.001 0.000 0.342 433 M C -0.734 175.564 176.300 -0.005 0.000 1.068 433 M CA -0.345 54.948 55.300 -0.012 0.000 0.991 433 M CB 1.670 34.349 32.600 0.130 0.000 1.596 433 M HN 0.384 nan 8.290 nan 0.000 0.439 434 V N 2.535 122.402 119.914 -0.078 0.000 2.459 434 V HA 0.693 4.814 4.120 0.001 0.000 0.295 434 V C 0.356 176.080 176.094 -0.618 0.000 1.029 434 V CA -0.676 61.457 62.300 -0.278 0.000 0.874 434 V CB 1.820 33.475 31.823 -0.280 0.000 0.985 434 V HN 0.990 nan 8.190 nan 0.000 0.438 435 G N 2.134 110.398 108.800 -0.893 0.000 2.379 435 G HA2 0.632 4.593 3.960 0.001 0.000 0.327 435 G HA3 0.632 4.593 3.960 0.001 0.000 0.327 435 G C -1.434 173.157 174.900 -0.514 0.000 1.145 435 G CA -0.274 44.050 45.100 -1.294 0.000 0.905 435 G HN 0.806 nan 8.290 nan 0.000 0.466 436 H N 0.253 119.037 119.070 -0.476 0.000 3.029 436 H HA 0.238 4.795 4.556 0.001 0.000 0.358 436 H C 1.071 176.321 175.328 -0.130 0.000 1.129 436 H CA -0.581 55.298 56.048 -0.282 0.000 1.230 436 H CB 1.729 31.315 29.762 -0.293 0.000 1.827 436 H HN 0.519 nan 8.280 nan 0.000 0.530 437 E N 2.725 122.572 120.200 -0.588 0.000 2.169 437 E HA -0.271 4.080 4.350 0.001 0.000 0.202 437 E C 1.382 177.829 176.600 -0.255 0.000 1.016 437 E CA 1.566 57.749 56.400 -0.361 0.000 0.817 437 E CB 0.048 29.552 29.700 -0.327 0.000 0.736 437 E HN 0.597 nan 8.360 nan 0.000 0.462 438 A N 1.227 123.858 122.820 -0.315 0.000 1.975 438 A HA 0.038 4.359 4.320 0.001 0.000 0.215 438 A C 1.362 178.980 177.584 0.056 0.000 1.170 438 A CA 0.048 52.090 52.037 0.008 0.000 0.656 438 A CB -0.214 18.925 19.000 0.231 0.000 0.821 438 A HN 0.062 nan 8.150 nan 0.000 0.449 439 L N 0.534 121.798 121.223 0.069 0.000 2.499 439 L HA 0.057 4.397 4.340 0.001 0.000 0.273 439 L C -1.385 175.501 176.870 0.027 0.000 1.195 439 L CA -1.232 53.634 54.840 0.044 0.000 0.882 439 L CB 0.530 42.599 42.059 0.016 0.000 1.133 439 L HN 0.158 nan 8.230 nan 0.000 0.483 440 P HA -0.136 nan 4.420 nan 0.000 0.215 440 P C 0.907 178.231 177.300 0.041 0.000 1.157 440 P CA 1.181 64.298 63.100 0.028 0.000 0.863 440 P CB 0.211 31.925 31.700 0.024 0.000 0.787 441 L N -1.287 119.966 121.223 0.051 0.000 2.888 441 L HA 0.320 4.661 4.340 0.001 0.000 0.237 441 L C 1.381 178.327 176.870 0.126 0.000 1.288 441 L CA 0.043 54.928 54.840 0.075 0.000 1.110 441 L CB -1.107 40.992 42.059 0.068 0.000 1.441 441 L HN -0.002 nan 8.230 nan 0.000 0.474 442 A N -0.380 122.501 122.820 0.101 0.000 4.611 442 A HA -0.319 4.001 4.320 0.001 0.000 0.243 442 A C 0.439 178.034 177.584 0.018 0.000 0.529 442 A CA 2.118 54.217 52.037 0.104 0.000 1.084 442 A CB -1.378 17.760 19.000 0.230 0.000 1.146 442 A HN 0.426 nan 8.150 nan 0.000 0.599 443 F N -2.479 117.467 119.950 -0.007 0.000 2.620 443 F HA 0.662 5.190 4.527 0.001 0.000 0.320 443 F C 0.350 176.132 175.800 -0.029 0.000 1.069 443 F CA 0.036 58.022 58.000 -0.024 0.000 0.953 443 F CB 2.324 41.306 39.000 -0.030 0.000 1.322 443 F HN -0.086 nan 8.300 nan 0.000 0.479 444 T N 1.362 115.983 114.554 0.112 0.000 2.928 444 T HA 0.336 4.687 4.350 0.001 0.000 0.296 444 T C -0.903 173.820 174.700 0.038 0.000 1.000 444 T CA -0.610 61.513 62.100 0.039 0.000 0.989 444 T CB 1.818 70.665 68.868 -0.036 0.000 1.005 444 T HN 0.547 nan 8.240 nan 0.000 0.442 445 Q N 1.569 121.388 119.800 0.032 0.000 2.169 445 Q HA 0.795 5.135 4.340 0.001 0.000 0.234 445 Q C -0.767 175.224 176.000 -0.015 0.000 0.980 445 Q CA -0.653 55.155 55.803 0.009 0.000 0.941 445 Q CB 0.796 29.545 28.738 0.017 0.000 1.199 445 Q HN 0.748 nan 8.270 nan 0.000 0.496 446 K N 0.455 120.843 120.400 -0.019 0.000 2.577 446 K HA 0.424 4.745 4.320 0.001 0.000 0.267 446 K C -1.389 175.224 176.600 0.023 0.000 0.979 446 K CA -0.303 55.982 56.287 -0.003 0.000 0.942 446 K CB 0.522 33.003 32.500 -0.031 0.000 1.343 446 K HN 0.693 nan 8.250 nan 0.000 0.436 447 T N 0.167 114.760 114.554 0.066 0.000 2.924 447 T HA 0.897 5.248 4.350 0.001 0.000 0.291 447 T C -0.110 174.686 174.700 0.160 0.000 1.045 447 T CA -0.894 61.278 62.100 0.119 0.000 1.015 447 T CB 1.578 70.502 68.868 0.093 0.000 1.103 447 T HN 0.912 nan 8.240 nan 0.000 0.496 448 I N 1.249 121.969 120.570 0.250 0.000 2.918 448 I HA 0.508 4.679 4.170 0.001 0.000 0.301 448 I C -2.101 174.205 176.117 0.316 0.000 1.312 448 I CA -0.516 60.959 61.300 0.292 0.000 1.007 448 I CB 2.305 40.525 38.000 0.367 0.000 1.281 448 I HN 0.994 nan 8.210 nan 0.000 0.440 449 D N 4.340 124.797 120.400 0.094 0.000 2.706 449 D HA 0.332 4.972 4.640 0.001 0.000 0.227 449 D C -0.278 175.705 176.300 -0.528 0.000 1.233 449 D CA -0.501 53.214 54.000 -0.474 0.000 0.768 449 D CB 1.394 42.047 40.800 -0.245 0.000 1.490 449 D HN 0.805 nan 8.370 nan 0.000 0.458 450 R N 0.000 119.848 120.500 -1.086 0.000 2.786 450 R HA 0.000 4.341 4.340 0.001 0.000 0.208 450 R CA 0.000 55.866 56.100 -0.390 0.000 0.921 450 R CB 0.000 30.018 30.300 -0.470 0.000 0.687 450 R HN 0.000 nan 8.270 nan 0.000 0.535