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 1iv4_1_B DATA FIRST_RESID 202 DATA SEQUENCE RIGYGEDSHR LEEGRPLYLC GLLIPSPVGA LAHSDGDAAM HALTDALLSA DATA SEQUENCE YGLGDIGLLF PDTDPRWRGE RSEVFLREAM RLVEARGAKL LQASLVLTLD DATA SEQUENCE RPKLGPHRKA LVDSLSRLMR LPQDRIGLTF KTSEGLAPSH VQARAVVLLD 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 202 R HA 0.000 nan 4.340 nan 0.000 0.208 202 R C 0.000 176.274 176.300 -0.043 0.000 0.893 202 R CA 0.000 56.046 56.100 -0.090 0.000 0.921 202 R CB 0.000 30.178 30.300 -0.204 0.000 0.687 203 I N 0.303 120.848 120.570 -0.042 0.000 2.785 203 I HA 0.811 4.981 4.170 -0.000 0.000 0.302 203 I C -0.654 175.471 176.117 0.013 0.000 1.069 203 I CA -0.450 60.851 61.300 0.001 0.000 1.045 203 I CB 2.358 40.362 38.000 0.008 0.000 1.236 203 I HN 0.744 nan 8.210 nan 0.000 0.429 204 G N 4.167 113.002 108.800 0.058 0.000 2.667 204 G HA2 0.516 4.476 3.960 -0.000 0.000 0.298 204 G HA3 0.516 4.476 3.960 -0.000 0.000 0.298 204 G C -2.492 172.498 174.900 0.152 0.000 1.377 204 G CA -0.341 44.810 45.100 0.085 0.000 0.964 204 G HN 0.489 nan 8.290 nan 0.000 0.493 205 Y N 0.671 120.979 120.300 0.014 0.000 2.373 205 Y HA 0.696 5.246 4.550 -0.000 0.000 0.336 205 Y C 0.080 175.993 175.900 0.022 0.000 0.979 205 Y CA -0.630 57.480 58.100 0.016 0.000 1.080 205 Y CB 2.168 40.632 38.460 0.007 0.000 1.190 205 Y HN 0.845 nan 8.280 nan 0.000 0.446 206 G N 4.336 112.784 108.800 -0.587 0.000 2.619 206 G HA2 0.650 4.610 3.960 -0.000 0.000 0.296 206 G HA3 0.650 4.610 3.960 -0.000 0.000 0.296 206 G C -1.807 172.791 174.900 -0.502 0.000 1.334 206 G CA -0.934 43.921 45.100 -0.409 0.000 0.934 206 G HN 0.579 nan 8.290 nan 0.000 0.476 207 E N -0.313 119.720 120.200 -0.279 0.000 2.367 207 E HA 0.534 4.884 4.350 -0.000 0.000 0.273 207 E C -1.735 174.827 176.600 -0.062 0.000 0.903 207 E CA -0.771 55.523 56.400 -0.176 0.000 0.764 207 E CB 3.131 32.750 29.700 -0.136 0.000 1.252 207 E HN 0.431 nan 8.360 nan 0.000 0.446 208 D N 0.013 120.400 120.400 -0.022 0.000 2.599 208 D HA 0.513 5.153 4.640 -0.000 0.000 0.252 208 D C -1.774 174.515 176.300 -0.018 0.000 1.232 208 D CA -0.316 53.685 54.000 0.001 0.000 0.819 208 D CB 1.919 42.790 40.800 0.118 0.000 1.401 208 D HN 0.412 nan 8.370 nan 0.000 0.429 209 S N 0.588 116.219 115.700 -0.115 0.000 2.550 209 S HA 0.671 5.141 4.470 -0.000 0.000 0.270 209 S C -1.460 172.984 174.600 -0.260 0.000 1.145 209 S CA -0.913 57.251 58.200 -0.060 0.000 0.852 209 S CB 1.775 64.971 63.200 -0.006 0.000 1.119 209 S HN 0.503 nan 8.310 nan 0.000 0.465 210 H N 0.162 119.315 119.070 0.138 0.000 2.894 210 H HA 0.446 5.002 4.556 -0.000 0.000 0.367 210 H C -0.578 174.758 175.328 0.013 0.000 1.144 210 H CA -0.676 55.426 56.048 0.090 0.000 1.180 210 H CB 2.019 31.803 29.762 0.038 0.000 1.758 210 H HN 0.708 nan 8.280 nan 0.000 0.541 211 R N 2.055 122.550 120.500 -0.010 0.000 2.537 211 R HA 0.206 4.546 4.340 -0.000 0.000 0.280 211 R C -0.537 175.664 176.300 -0.164 0.000 1.058 211 R CA -0.201 55.674 56.100 -0.374 0.000 1.057 211 R CB 0.349 30.490 30.300 -0.266 0.000 0.973 211 R HN 0.404 nan 8.270 nan 0.000 0.438 212 L N 3.273 124.372 121.223 -0.206 0.000 2.325 212 L HA 0.412 4.752 4.340 -0.000 0.000 0.279 212 L C -0.313 176.502 176.870 -0.092 0.000 1.054 212 L CA -0.472 54.306 54.840 -0.103 0.000 0.804 212 L CB 1.779 43.791 42.059 -0.077 0.000 1.200 212 L HN 0.637 nan 8.230 nan 0.000 0.436 213 E N 1.217 121.380 120.200 -0.062 0.000 2.317 213 E HA 0.270 4.620 4.350 -0.000 0.000 0.270 213 E C -1.196 175.379 176.600 -0.042 0.000 0.885 213 E CA -0.679 55.694 56.400 -0.046 0.000 0.760 213 E CB 1.758 31.439 29.700 -0.032 0.000 1.227 213 E HN 0.324 nan 8.360 nan 0.000 0.434 214 E N 0.932 121.111 120.200 -0.035 0.000 2.413 214 E HA 0.260 4.610 4.350 -0.000 0.000 0.263 214 E C 0.656 177.236 176.600 -0.033 0.000 1.015 214 E CA 0.838 57.218 56.400 -0.034 0.000 0.916 214 E CB 0.616 30.301 29.700 -0.026 0.000 0.947 214 E HN 0.838 nan 8.360 nan 0.000 0.440 215 G N 2.941 111.717 108.800 -0.040 0.000 2.179 215 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.260 215 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.260 215 G C 0.194 175.068 174.900 -0.043 0.000 0.977 215 G CA 0.253 45.330 45.100 -0.039 0.000 0.641 215 G HN 0.472 nan 8.290 nan 0.000 0.533 216 R N 0.433 120.902 120.500 -0.052 0.000 2.536 216 R HA 0.524 4.864 4.340 -0.000 0.000 0.279 216 R C -2.685 173.551 176.300 -0.108 0.000 1.001 216 R CA -1.997 54.070 56.100 -0.054 0.000 1.027 216 R CB 0.822 31.101 30.300 -0.034 0.000 1.096 216 R HN 0.060 nan 8.270 nan 0.000 0.502 217 P HA -0.000 nan 4.420 nan 0.000 0.271 217 P C -1.028 176.011 177.300 -0.436 0.000 1.216 217 P CA -0.329 62.582 63.100 -0.315 0.000 0.771 217 P CB 0.484 31.988 31.700 -0.326 0.000 0.864 218 L N 5.158 126.074 121.223 -0.510 0.000 2.272 218 L HA 0.432 4.772 4.340 -0.000 0.000 0.289 218 L C -1.420 175.086 176.870 -0.607 0.000 1.032 218 L CA -0.485 54.102 54.840 -0.421 0.000 0.810 218 L CB -0.038 41.860 42.059 -0.268 0.000 1.205 218 L HN 0.223 nan 8.230 nan 0.000 0.422 219 Y N 5.934 126.154 120.300 -0.134 0.000 2.328 219 Y HA 0.707 5.257 4.550 0.000 0.000 0.336 219 Y C -0.552 175.263 175.900 -0.143 0.000 0.960 219 Y CA -0.629 57.388 58.100 -0.139 0.000 1.134 219 Y CB 1.521 39.894 38.460 -0.145 0.000 1.166 219 Y HN 0.443 nan 8.280 nan 0.000 0.464 220 L N 2.062 123.294 121.223 0.015 0.000 2.455 220 L HA 0.357 4.697 4.340 -0.000 0.000 0.264 220 L C -0.267 176.602 176.870 -0.002 0.000 0.968 220 L CA -0.998 53.831 54.840 -0.019 0.000 0.827 220 L CB 2.210 44.235 42.059 -0.056 0.000 1.317 220 L HN 0.845 nan 8.230 nan 0.000 0.407 221 C N 2.740 122.042 119.300 0.003 0.000 4.274 221 C HA -0.140 4.320 4.460 -0.000 0.000 0.297 221 C C 1.556 176.546 174.990 0.000 0.000 1.446 221 C CA 0.869 59.895 59.018 0.013 0.000 2.016 221 C CB -2.487 25.281 27.740 0.046 0.000 1.273 221 C HN 1.378 nan 8.230 nan 0.000 0.782 222 G N -1.544 107.246 108.800 -0.017 0.000 2.217 222 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.246 222 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.246 222 G C -0.057 174.848 174.900 0.008 0.000 0.990 222 G CA 0.365 45.446 45.100 -0.032 0.000 0.627 222 G HN 0.747 nan 8.290 nan 0.000 0.522 223 L N 1.126 122.372 121.223 0.040 0.000 2.331 223 L HA 0.628 4.968 4.340 -0.000 0.000 0.275 223 L C 0.651 177.582 176.870 0.102 0.000 1.022 223 L CA -1.260 53.611 54.840 0.052 0.000 0.812 223 L CB 1.596 43.653 42.059 -0.004 0.000 1.257 223 L HN 0.048 nan 8.230 nan 0.000 0.435 224 L N 4.105 125.381 121.223 0.089 0.000 2.418 224 L HA 0.236 4.576 4.340 -0.000 0.000 0.274 224 L C -0.509 176.235 176.870 -0.209 0.000 1.135 224 L CA 0.106 54.884 54.840 -0.103 0.000 0.870 224 L CB 0.596 42.634 42.059 -0.036 0.000 1.154 224 L HN 0.385 nan 8.230 nan 0.000 0.462 225 I N 7.859 128.238 120.570 -0.318 0.000 2.330 225 I HA 0.335 4.505 4.170 -0.000 0.000 0.289 225 I C -1.973 173.952 176.117 -0.320 0.000 1.001 225 I CA -2.847 58.206 61.300 -0.412 0.000 1.193 225 I CB 1.009 38.741 38.000 -0.447 0.000 1.345 225 I HN 0.375 nan 8.210 nan 0.000 0.461 226 P HA 0.114 nan 4.420 nan 0.000 0.264 226 P C -0.263 176.965 177.300 -0.119 0.000 1.193 226 P CA 0.378 63.398 63.100 -0.133 0.000 0.763 226 P CB 0.685 32.359 31.700 -0.044 0.000 0.810 227 S N 2.945 118.578 115.700 -0.112 0.000 2.558 227 S HA 0.440 4.910 4.470 -0.000 0.000 0.277 227 S C -2.256 172.294 174.600 -0.082 0.000 1.143 227 S CA -0.988 57.152 58.200 -0.100 0.000 0.865 227 S CB 0.961 64.078 63.200 -0.138 0.000 1.102 227 S HN 0.232 nan 8.310 nan 0.000 0.454 228 P HA 0.150 nan 4.420 nan 0.000 0.236 228 P C 0.235 177.501 177.300 -0.057 0.000 1.177 228 P CA 0.538 63.607 63.100 -0.051 0.000 0.773 228 P CB -0.208 31.469 31.700 -0.037 0.000 0.878 229 V N -4.588 115.284 119.914 -0.071 0.000 3.114 229 V HA 0.982 5.102 4.120 -0.000 0.000 0.308 229 V C -0.458 175.579 176.094 -0.095 0.000 1.168 229 V CA -0.565 61.692 62.300 -0.071 0.000 1.015 229 V CB 1.681 33.470 31.823 -0.058 0.000 1.050 229 V HN 0.164 nan 8.190 nan 0.000 0.433 230 G N -0.061 108.686 108.800 -0.088 0.000 2.600 230 G HA2 0.810 4.770 3.960 -0.000 0.000 0.293 230 G HA3 0.810 4.770 3.960 -0.000 0.000 0.293 230 G C -0.674 174.183 174.900 -0.071 0.000 1.408 230 G CA -0.399 44.638 45.100 -0.105 0.000 0.782 230 G HN 1.711 nan 8.290 nan 0.000 0.482 231 A N -0.383 122.396 122.820 -0.068 0.000 2.488 231 A HA 0.488 4.808 4.320 -0.000 0.000 0.249 231 A C 0.080 177.652 177.584 -0.019 0.000 1.083 231 A CA -0.099 51.906 52.037 -0.053 0.000 0.768 231 A CB 0.499 19.414 19.000 -0.142 0.000 1.017 231 A HN 1.459 nan 8.150 nan 0.000 0.496 232 L N 3.377 124.600 121.223 0.000 0.000 2.328 232 L HA 0.619 4.959 4.340 -0.000 0.000 0.280 232 L C 0.201 177.107 176.870 0.061 0.000 1.111 232 L CA 0.847 55.703 54.840 0.027 0.000 0.909 232 L CB -0.374 41.690 42.059 0.009 0.000 1.277 232 L HN 0.925 nan 8.230 nan 0.000 0.433 233 A N 2.361 125.230 122.820 0.080 0.000 2.599 233 A HA 0.515 4.835 4.320 -0.000 0.000 0.290 233 A C -0.158 177.568 177.584 0.238 0.000 1.101 233 A CA -0.577 51.512 52.037 0.087 0.000 0.674 233 A CB 0.626 19.675 19.000 0.083 0.000 1.277 233 A HN 0.554 nan 8.150 nan 0.000 0.419 234 H N 0.330 119.463 119.070 0.107 0.000 2.535 234 H HA 0.136 4.692 4.556 -0.000 0.000 0.273 234 H C 1.375 176.768 175.328 0.109 0.000 0.983 234 H CA 0.879 56.984 56.048 0.095 0.000 1.238 234 H CB -0.296 29.523 29.762 0.094 0.000 1.412 234 H HN 0.625 nan 8.280 nan 0.000 0.562 235 S N 0.804 116.643 115.700 0.232 0.000 2.713 235 S HA 0.073 4.543 4.470 -0.000 0.000 0.277 235 S C 1.042 175.692 174.600 0.083 0.000 1.168 235 S CA -0.282 58.041 58.200 0.204 0.000 0.994 235 S CB 1.214 64.606 63.200 0.321 0.000 1.054 235 S HN 0.292 nan 8.310 nan 0.000 0.555 236 D N -1.029 119.382 120.400 0.019 0.000 2.363 236 D HA 0.130 4.770 4.640 -0.000 0.000 0.220 236 D C 1.330 177.578 176.300 -0.086 0.000 0.994 236 D CA 0.711 54.671 54.000 -0.066 0.000 0.890 236 D CB -1.049 39.560 40.800 -0.317 0.000 0.906 236 D HN 1.139 nan 8.370 nan 0.000 0.530 237 G N 0.574 109.209 108.800 -0.276 0.000 2.160 237 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.251 237 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.251 237 G C -0.173 174.381 174.900 -0.577 0.000 1.008 237 G CA 0.179 44.805 45.100 -0.789 0.000 0.724 237 G HN 0.542 nan 8.290 nan 0.000 0.514 238 D N 0.685 120.787 120.400 -0.497 0.000 2.416 238 D HA 0.542 5.182 4.640 -0.000 0.000 0.240 238 D C 1.632 177.681 176.300 -0.418 0.000 1.250 238 D CA 0.539 54.332 54.000 -0.344 0.000 0.967 238 D CB 0.380 41.031 40.800 -0.248 0.000 1.059 238 D HN 0.395 nan 8.370 nan 0.000 0.512 239 A N 3.928 126.672 122.820 -0.127 0.000 1.940 239 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 239 A C 2.153 179.747 177.584 0.016 0.000 1.176 239 A CA 1.794 53.855 52.037 0.040 0.000 0.631 239 A CB -0.358 18.720 19.000 0.131 0.000 0.814 239 A HN 0.598 nan 8.150 nan 0.000 0.446 240 A N -0.905 121.912 122.820 -0.005 0.000 1.877 240 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 240 A C 2.204 179.799 177.584 0.019 0.000 1.186 240 A CA 1.954 54.003 52.037 0.020 0.000 0.620 240 A CB -0.497 18.522 19.000 0.031 0.000 0.822 240 A HN 0.414 nan 8.150 nan 0.000 0.443 241 M N -0.558 119.030 119.600 -0.020 0.000 2.080 241 M HA -0.164 4.316 4.480 -0.000 0.000 0.260 241 M C 1.988 178.374 176.300 0.143 0.000 1.068 241 M CA 1.783 57.096 55.300 0.021 0.000 1.109 241 M CB -1.631 30.957 32.600 -0.019 0.000 1.342 241 M HN 0.645 nan 8.290 nan 0.000 0.405 242 H N -0.765 118.342 119.070 0.061 0.000 2.357 242 H HA -0.043 4.513 4.556 0.000 0.000 0.301 242 H C 2.043 177.391 175.328 0.034 0.000 1.082 242 H CA 0.954 57.048 56.048 0.077 0.000 1.342 242 H CB 0.086 29.928 29.762 0.134 0.000 1.389 242 H HN 0.449 nan 8.280 nan 0.000 0.511 243 A N 1.082 123.987 122.820 0.142 0.000 1.933 243 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 243 A C 2.370 179.960 177.584 0.010 0.000 1.175 243 A CA 1.117 53.172 52.037 0.030 0.000 0.628 243 A CB -0.670 18.323 19.000 -0.012 0.000 0.814 243 A HN 0.261 nan 8.150 nan 0.000 0.444 244 L N -0.929 120.317 121.223 0.038 0.000 2.056 244 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 244 L C 2.803 179.701 176.870 0.047 0.000 1.078 244 L CA 1.632 56.492 54.840 0.033 0.000 0.749 244 L CB -0.803 41.277 42.059 0.035 0.000 0.901 244 L HN 0.339 nan 8.230 nan 0.000 0.433 245 T N -0.942 113.653 114.554 0.069 0.000 2.652 245 T HA -0.209 4.141 4.350 -0.000 0.000 0.267 245 T C 1.492 176.236 174.700 0.074 0.000 1.039 245 T CA 1.629 63.776 62.100 0.078 0.000 1.153 245 T CB -0.268 68.654 68.868 0.090 0.000 0.863 245 T HN 0.270 nan 8.240 nan 0.000 0.428 246 D N 1.042 121.474 120.400 0.053 0.000 2.149 246 D HA -0.025 4.615 4.640 -0.000 0.000 0.198 246 D C 2.315 178.627 176.300 0.019 0.000 0.990 246 D CA 1.202 55.217 54.000 0.025 0.000 0.839 246 D CB -0.458 40.338 40.800 -0.007 0.000 0.948 246 D HN 0.393 nan 8.370 nan 0.000 0.460 247 A N 0.419 123.242 122.820 0.005 0.000 1.902 247 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 247 A C 2.414 180.035 177.584 0.062 0.000 1.181 247 A CA 0.969 53.016 52.037 0.016 0.000 0.623 247 A CB -0.759 18.242 19.000 0.001 0.000 0.818 247 A HN 0.233 nan 8.150 nan 0.000 0.443 248 L N -0.665 120.602 121.223 0.073 0.000 2.017 248 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 248 L C 2.580 179.533 176.870 0.138 0.000 1.073 248 L CA 1.121 56.026 54.840 0.109 0.000 0.745 248 L CB -0.562 41.553 42.059 0.092 0.000 0.894 248 L HN 0.374 nan 8.230 nan 0.000 0.432 249 L N -1.233 120.052 121.223 0.102 0.000 2.046 249 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 249 L C 2.816 179.747 176.870 0.103 0.000 1.077 249 L CA 1.219 56.116 54.840 0.095 0.000 0.747 249 L CB -0.607 41.483 42.059 0.051 0.000 0.896 249 L HN 0.217 nan 8.230 nan 0.000 0.432 250 S N -0.224 115.521 115.700 0.075 0.000 2.382 250 S HA -0.168 4.302 4.470 -0.000 0.000 0.228 250 S C 2.071 176.703 174.600 0.052 0.000 1.027 250 S CA 1.176 59.411 58.200 0.058 0.000 0.991 250 S CB -0.115 63.118 63.200 0.055 0.000 0.823 250 S HN 0.454 nan 8.310 nan 0.000 0.469 251 A N -0.929 121.934 122.820 0.072 0.000 2.125 251 A HA 0.034 4.354 4.320 -0.000 0.000 0.219 251 A C 1.321 178.794 177.584 -0.185 0.000 1.156 251 A CA 1.076 53.105 52.037 -0.014 0.000 0.671 251 A CB -0.500 18.529 19.000 0.049 0.000 0.794 251 A HN 0.712 nan 8.150 nan 0.000 0.459 252 Y N -1.482 118.827 120.300 0.015 0.000 2.557 252 Y HA 0.380 4.930 4.550 -0.000 0.000 0.247 252 Y C 1.582 177.484 175.900 0.003 0.000 1.164 252 Y CA -0.026 58.080 58.100 0.010 0.000 1.218 252 Y CB 0.413 38.879 38.460 0.010 0.000 1.210 252 Y HN 0.377 nan 8.280 nan 0.000 0.529 253 G N 0.970 109.820 108.800 0.083 0.000 2.198 253 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.260 253 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.260 253 G C 0.772 175.701 174.900 0.048 0.000 1.025 253 G CA 0.700 45.828 45.100 0.046 0.000 0.769 253 G HN 0.472 nan 8.290 nan 0.000 0.507 254 L N -0.570 120.690 121.223 0.062 0.000 2.492 254 L HA 0.419 4.759 4.340 -0.000 0.000 0.223 254 L C 1.882 178.739 176.870 -0.023 0.000 1.132 254 L CA 0.918 55.771 54.840 0.022 0.000 0.850 254 L CB -0.356 41.717 42.059 0.024 0.000 0.966 254 L HN 1.037 nan 8.230 nan 0.000 0.454 255 G N 0.521 109.310 108.800 -0.019 0.000 2.301 255 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.194 255 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.194 255 G C -1.763 173.111 174.900 -0.044 0.000 1.266 255 G CA -0.143 44.931 45.100 -0.044 0.000 1.210 255 G HN 0.308 nan 8.290 nan 0.000 0.524 256 D N -1.501 118.855 120.400 -0.074 0.000 2.610 256 D HA 0.567 5.207 4.640 -0.000 0.000 0.271 256 D C 1.677 177.918 176.300 -0.098 0.000 1.174 256 D CA -0.133 53.831 54.000 -0.060 0.000 0.949 256 D CB 0.340 41.112 40.800 -0.046 0.000 1.430 256 D HN 1.290 nan 8.370 nan 0.000 0.467 257 I N -2.479 118.057 120.570 -0.057 0.000 2.454 257 I HA 0.070 4.240 4.170 -0.000 0.000 0.254 257 I C 1.686 177.714 176.117 -0.149 0.000 1.156 257 I CA 1.521 62.797 61.300 -0.040 0.000 1.433 257 I CB -0.623 37.324 38.000 -0.087 0.000 1.082 257 I HN 0.423 nan 8.210 nan 0.000 0.432 258 G N 1.790 110.510 108.800 -0.132 0.000 2.403 258 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.216 258 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.216 258 G C 1.589 176.408 174.900 -0.135 0.000 1.154 258 G CA 0.864 45.893 45.100 -0.118 0.000 0.784 258 G HN 0.422 nan 8.290 nan 0.000 0.538 259 L N 0.119 121.249 121.223 -0.154 0.000 2.044 259 L HA 0.230 4.570 4.340 -0.000 0.000 0.205 259 L C 2.454 179.165 176.870 -0.265 0.000 1.075 259 L CA 1.351 56.094 54.840 -0.163 0.000 0.747 259 L CB -0.246 41.733 42.059 -0.135 0.000 0.903 259 L HN 0.095 nan 8.230 nan 0.000 0.435 260 L N -1.610 119.333 121.223 -0.468 0.000 2.209 260 L HA 0.018 4.358 4.340 -0.000 0.000 0.207 260 L C 0.396 176.527 176.870 -1.232 0.000 1.094 260 L CA 0.710 55.022 54.840 -0.879 0.000 0.790 260 L CB -0.168 41.123 42.059 -1.280 0.000 0.932 260 L HN 0.219 nan 8.230 nan 0.000 0.447 261 F N 0.513 120.140 119.950 -0.538 0.000 2.597 261 F HA 0.335 4.862 4.527 0.000 0.000 0.336 261 F C -2.113 173.446 175.800 -0.400 0.000 1.432 261 F CA -2.513 54.979 58.000 -0.847 0.000 1.120 261 F CB -0.139 37.920 39.000 -1.568 0.000 1.253 261 F HN -0.103 nan 8.300 nan 0.000 0.546 262 P HA 0.102 nan 4.420 nan 0.000 0.271 262 P C 0.075 177.457 177.300 0.136 0.000 1.216 262 P CA -0.101 63.020 63.100 0.036 0.000 0.776 262 P CB 1.258 32.980 31.700 0.037 0.000 0.881 263 D N -0.169 120.301 120.400 0.116 0.000 2.352 263 D HA -0.095 4.545 4.640 -0.000 0.000 0.232 263 D C 1.235 177.604 176.300 0.115 0.000 1.055 263 D CA 0.541 54.634 54.000 0.154 0.000 0.891 263 D CB -1.025 39.867 40.800 0.154 0.000 0.897 263 D HN 0.354 nan 8.370 nan 0.000 0.529 264 T N -3.684 110.926 114.554 0.093 0.000 3.118 264 T HA -0.100 4.250 4.350 -0.000 0.000 0.260 264 T C 0.558 175.295 174.700 0.063 0.000 1.139 264 T CA -0.056 62.082 62.100 0.064 0.000 1.085 264 T CB -0.082 68.814 68.868 0.047 0.000 0.934 264 T HN -0.013 nan 8.240 nan 0.000 0.518 265 D N 2.152 122.615 120.400 0.104 0.000 2.359 265 D HA 0.279 4.919 4.640 -0.000 0.000 0.230 265 D C -1.861 174.443 176.300 0.006 0.000 1.118 265 D CA -2.473 51.571 54.000 0.073 0.000 0.844 265 D CB 2.058 42.988 40.800 0.218 0.000 1.059 265 D HN -0.042 nan 8.370 nan 0.000 0.493 266 P HA -0.130 nan 4.420 nan 0.000 0.216 266 P C 1.050 178.259 177.300 -0.151 0.000 1.150 266 P CA 1.200 64.257 63.100 -0.071 0.000 0.843 266 P CB 0.289 31.941 31.700 -0.079 0.000 0.787 267 R N -1.937 118.340 120.500 -0.372 0.000 2.152 267 R HA -0.098 4.242 4.340 -0.000 0.000 0.232 267 R C 1.786 177.839 176.300 -0.412 0.000 1.117 267 R CA 1.489 57.232 56.100 -0.594 0.000 0.981 267 R CB -0.684 28.953 30.300 -1.105 0.000 0.870 267 R HN 0.404 nan 8.270 nan 0.000 0.451 268 W N 0.416 121.824 121.300 0.180 0.000 3.058 268 W HA 0.232 4.892 4.660 -0.000 0.000 0.306 268 W C 0.646 177.325 176.519 0.266 0.000 1.188 268 W CA -1.170 56.359 57.345 0.306 0.000 1.651 268 W CB 0.367 29.979 29.460 0.255 0.000 1.051 268 W HN -0.142 nan 8.180 nan 0.000 0.592 269 R N 1.355 122.037 120.500 0.302 0.000 2.489 269 R HA 0.308 4.648 4.340 -0.000 0.000 0.287 269 R C 1.319 177.729 176.300 0.184 0.000 1.053 269 R CA 1.313 57.548 56.100 0.226 0.000 1.036 269 R CB 0.280 30.656 30.300 0.127 0.000 0.966 269 R HN 0.235 nan 8.270 nan 0.000 0.432 270 G N 2.554 111.461 108.800 0.178 0.000 2.189 270 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.267 270 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.267 270 G C -0.184 174.756 174.900 0.067 0.000 0.975 270 G CA 0.420 45.583 45.100 0.105 0.000 0.644 270 G HN 0.646 nan 8.290 nan 0.000 0.537 271 E N 0.536 120.807 120.200 0.118 0.000 2.349 271 E HA 0.336 4.686 4.350 -0.000 0.000 0.265 271 E C 0.947 177.422 176.600 -0.210 0.000 1.064 271 E CA -0.557 55.837 56.400 -0.009 0.000 0.886 271 E CB 0.739 30.499 29.700 0.101 0.000 1.036 271 E HN 0.496 nan 8.360 nan 0.000 0.413 272 R N 0.580 120.909 120.500 -0.284 0.000 2.694 272 R HA 0.084 4.424 4.340 -0.000 0.000 0.268 272 R C 1.263 177.179 176.300 -0.641 0.000 1.061 272 R CA -0.166 55.702 56.100 -0.386 0.000 1.133 272 R CB 0.224 30.331 30.300 -0.322 0.000 1.020 272 R HN 0.433 nan 8.270 nan 0.000 0.475 273 S N 1.049 116.435 115.700 -0.524 0.000 2.447 273 S HA -0.160 4.310 4.470 -0.000 0.000 0.233 273 S C 1.588 175.894 174.600 -0.491 0.000 1.006 273 S CA 1.137 58.996 58.200 -0.567 0.000 0.957 273 S CB -0.141 63.007 63.200 -0.086 0.000 0.773 273 S HN 0.699 nan 8.310 nan 0.000 0.507 274 E N 1.180 121.170 120.200 -0.350 0.000 2.204 274 E HA -0.128 4.222 4.350 -0.000 0.000 0.195 274 E C 1.655 178.103 176.600 -0.254 0.000 0.990 274 E CA 0.868 57.131 56.400 -0.229 0.000 0.821 274 E CB -0.024 29.581 29.700 -0.158 0.000 0.750 274 E HN 0.314 nan 8.360 nan 0.000 0.477 275 V N 0.692 120.376 119.914 -0.384 0.000 2.343 275 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 275 V C 1.932 177.865 176.094 -0.267 0.000 1.051 275 V CA 1.633 63.782 62.300 -0.252 0.000 1.036 275 V CB -0.619 31.087 31.823 -0.196 0.000 0.654 275 V HN 0.304 nan 8.190 nan 0.000 0.451 276 F N -0.436 119.219 119.950 -0.491 0.000 2.206 276 F HA -0.042 4.485 4.527 0.000 0.000 0.298 276 F C 2.062 177.488 175.800 -0.623 0.000 1.090 276 F CA 0.691 58.019 58.000 -1.119 0.000 1.323 276 F CB -1.395 36.750 39.000 -1.426 0.000 1.028 276 F HN 0.103 nan 8.300 nan 0.000 0.492 277 L N 0.660 121.781 121.223 -0.170 0.000 2.012 277 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 277 L C 2.496 179.343 176.870 -0.039 0.000 1.073 277 L CA 1.791 56.593 54.840 -0.065 0.000 0.748 277 L CB -0.513 41.521 42.059 -0.042 0.000 0.891 277 L HN -0.020 nan 8.230 nan 0.000 0.431 278 R N -0.787 119.681 120.500 -0.052 0.000 2.096 278 R HA -0.189 4.151 4.340 -0.000 0.000 0.235 278 R C 2.210 178.534 176.300 0.040 0.000 1.127 278 R CA 1.334 57.432 56.100 -0.002 0.000 0.968 278 R CB -0.264 30.036 30.300 -0.001 0.000 0.861 278 R HN 0.413 nan 8.270 nan 0.000 0.440 279 E N 0.906 121.138 120.200 0.053 0.000 2.106 279 E HA -0.102 4.247 4.350 -0.000 0.000 0.192 279 E C 1.766 178.462 176.600 0.161 0.000 0.984 279 E CA 1.460 57.953 56.400 0.154 0.000 0.806 279 E CB -0.106 29.739 29.700 0.242 0.000 0.750 279 E HN 0.291 nan 8.360 nan 0.000 0.458 280 A N 0.405 123.322 122.820 0.160 0.000 1.902 280 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 280 A C 2.292 179.911 177.584 0.059 0.000 1.181 280 A CA 1.963 54.081 52.037 0.135 0.000 0.623 280 A CB -0.608 18.474 19.000 0.138 0.000 0.818 280 A HN 0.372 nan 8.150 nan 0.000 0.443 281 M N -1.364 118.262 119.600 0.044 0.000 2.117 281 M HA -0.153 4.327 4.480 -0.000 0.000 0.262 281 M C 2.355 178.657 176.300 0.004 0.000 1.065 281 M CA 1.896 57.208 55.300 0.020 0.000 1.114 281 M CB -0.316 32.297 32.600 0.020 0.000 1.361 281 M HN 0.476 nan 8.290 nan 0.000 0.408 282 R N 0.953 121.470 120.500 0.028 0.000 2.091 282 R HA -0.154 4.186 4.340 -0.000 0.000 0.238 282 R C 1.938 178.233 176.300 -0.008 0.000 1.136 282 R CA 1.485 57.599 56.100 0.023 0.000 0.959 282 R CB -0.303 30.033 30.300 0.061 0.000 0.856 282 R HN 0.379 nan 8.270 nan 0.000 0.437 283 L N 0.418 121.636 121.223 -0.007 0.000 2.056 283 L HA -0.121 4.219 4.340 -0.000 0.000 0.207 283 L C 2.505 179.278 176.870 -0.162 0.000 1.078 283 L CA 1.077 55.886 54.840 -0.051 0.000 0.749 283 L CB -0.387 41.657 42.059 -0.025 0.000 0.901 283 L HN 0.208 nan 8.230 nan 0.000 0.433 284 V N -3.411 116.385 119.914 -0.197 0.000 2.591 284 V HA -0.116 4.004 4.120 -0.000 0.000 0.249 284 V C 1.958 177.832 176.094 -0.366 0.000 1.053 284 V CA 1.150 63.170 62.300 -0.466 0.000 1.068 284 V CB -0.521 31.093 31.823 -0.347 0.000 0.689 284 V HN 0.390 nan 8.190 nan 0.000 0.462 285 E N 1.373 121.474 120.200 -0.164 0.000 2.150 285 E HA -0.020 4.330 4.350 -0.000 0.000 0.193 285 E C 2.328 178.872 176.600 -0.094 0.000 0.985 285 E CA 1.255 57.598 56.400 -0.096 0.000 0.814 285 E CB -0.360 29.316 29.700 -0.040 0.000 0.752 285 E HN 0.718 nan 8.360 nan 0.000 0.466 286 A N 0.934 123.695 122.820 -0.098 0.000 2.067 286 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 286 A C 1.800 179.331 177.584 -0.089 0.000 1.158 286 A CA 0.933 52.928 52.037 -0.070 0.000 0.661 286 A CB -0.146 18.825 19.000 -0.048 0.000 0.801 286 A HN 0.028 nan 8.150 nan 0.000 0.452 287 R N -1.491 118.903 120.500 -0.177 0.000 2.388 287 R HA 0.293 4.633 4.340 -0.000 0.000 0.247 287 R C 1.072 177.325 176.300 -0.079 0.000 0.931 287 R CA 0.580 56.587 56.100 -0.155 0.000 1.082 287 R CB 0.118 30.247 30.300 -0.286 0.000 1.135 287 R HN 0.603 nan 8.270 nan 0.000 0.525 288 G N -0.108 108.652 108.800 -0.066 0.000 2.175 288 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.244 288 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.244 288 G C 0.244 175.170 174.900 0.044 0.000 0.982 288 G CA -0.119 44.987 45.100 0.009 0.000 0.641 288 G HN 0.478 nan 8.290 nan 0.000 0.527 289 A N -0.358 122.459 122.820 -0.004 0.000 2.462 289 A HA 0.652 4.972 4.320 -0.000 0.000 0.243 289 A C 0.308 177.929 177.584 0.062 0.000 1.076 289 A CA 0.622 52.721 52.037 0.103 0.000 0.773 289 A CB 0.370 19.416 19.000 0.077 0.000 1.010 289 A HN 0.381 nan 8.150 nan 0.000 0.493 290 K N 1.832 122.283 120.400 0.086 0.000 2.521 290 K HA 0.400 4.720 4.320 -0.000 0.000 0.248 290 K C -0.814 175.825 176.600 0.065 0.000 0.978 290 K CA -0.410 55.913 56.287 0.058 0.000 0.947 290 K CB 1.242 33.770 32.500 0.046 0.000 1.165 290 K HN 0.561 nan 8.250 nan 0.000 0.445 291 L N 3.412 124.671 121.223 0.060 0.000 2.540 291 L HA 0.000 4.340 4.340 -0.000 0.000 0.276 291 L C 0.065 176.961 176.870 0.044 0.000 1.212 291 L CA 0.504 55.379 54.840 0.059 0.000 0.893 291 L CB 0.314 42.404 42.059 0.051 0.000 1.138 291 L HN 0.624 nan 8.230 nan 0.000 0.491 292 L N 2.995 124.244 121.223 0.043 0.000 2.547 292 L HA 0.396 4.736 4.340 -0.000 0.000 0.218 292 L C 0.308 177.195 176.870 0.028 0.000 1.048 292 L CA 0.753 55.612 54.840 0.032 0.000 0.859 292 L CB -0.378 41.698 42.059 0.030 0.000 1.128 292 L HN 0.847 nan 8.230 nan 0.000 0.483 293 Q N -1.288 118.531 119.800 0.031 0.000 2.527 293 Q HA 0.659 4.999 4.340 -0.000 0.000 0.280 293 Q C -2.011 174.008 176.000 0.031 0.000 0.977 293 Q CA -0.435 55.384 55.803 0.026 0.000 0.837 293 Q CB 2.307 31.058 28.738 0.022 0.000 1.454 293 Q HN 0.059 nan 8.270 nan 0.000 0.387 294 A N 1.628 124.464 122.820 0.026 0.000 2.398 294 A HA 0.758 5.078 4.320 -0.000 0.000 0.301 294 A C -1.406 176.192 177.584 0.023 0.000 1.041 294 A CA -0.398 51.657 52.037 0.029 0.000 0.711 294 A CB 2.183 21.201 19.000 0.029 0.000 1.240 294 A HN 0.405 nan 8.150 nan 0.000 0.420 295 S N 2.268 117.985 115.700 0.029 0.000 2.605 295 S HA 0.776 5.246 4.470 -0.000 0.000 0.308 295 S C -0.811 173.807 174.600 0.030 0.000 1.113 295 S CA -0.529 57.684 58.200 0.022 0.000 1.049 295 S CB 0.190 63.404 63.200 0.024 0.000 1.001 295 S HN 1.392 nan 8.310 nan 0.000 0.480 296 L N 2.135 123.368 121.223 0.018 0.000 2.469 296 L HA 0.947 5.287 4.340 -0.000 0.000 0.256 296 L C -1.679 175.206 176.870 0.026 0.000 1.006 296 L CA -1.151 53.706 54.840 0.029 0.000 0.832 296 L CB 1.917 43.995 42.059 0.031 0.000 1.421 296 L HN 0.303 nan 8.230 nan 0.000 0.410 297 V N 2.606 122.548 119.914 0.047 0.000 2.487 297 V HA 0.496 4.616 4.120 -0.000 0.000 0.298 297 V C -0.120 176.034 176.094 0.099 0.000 1.028 297 V CA -0.349 61.988 62.300 0.062 0.000 0.860 297 V CB 1.694 33.552 31.823 0.057 0.000 0.991 297 V HN 0.580 nan 8.190 nan 0.000 0.427 298 L N 3.970 125.295 121.223 0.169 0.000 2.296 298 L HA 0.595 4.935 4.340 -0.000 0.000 0.286 298 L C 0.034 176.998 176.870 0.157 0.000 1.023 298 L CA -0.217 54.727 54.840 0.175 0.000 0.812 298 L CB 1.781 43.983 42.059 0.238 0.000 1.223 298 L HN 0.563 nan 8.230 nan 0.000 0.421 299 T N 5.649 120.265 114.554 0.103 0.000 2.772 299 T HA 0.711 5.061 4.350 -0.000 0.000 0.288 299 T C -0.440 174.300 174.700 0.068 0.000 0.994 299 T CA -0.423 61.728 62.100 0.085 0.000 0.951 299 T CB 0.799 69.708 68.868 0.068 0.000 0.933 299 T HN 0.522 nan 8.240 nan 0.000 0.447 300 L N 0.434 121.689 121.223 0.054 0.000 2.672 300 L HA 0.626 4.966 4.340 -0.000 0.000 0.256 300 L C -0.733 176.149 176.870 0.020 0.000 0.946 300 L CA -1.020 53.840 54.840 0.033 0.000 0.889 300 L CB 1.702 43.766 42.059 0.008 0.000 1.441 300 L HN 0.140 nan 8.230 nan 0.000 0.418 301 D N 0.971 121.383 120.400 0.019 0.000 2.162 301 D HA 0.039 4.679 4.640 -0.000 0.000 0.203 301 D C 0.230 176.530 176.300 -0.001 0.000 0.967 301 D CA 1.499 55.508 54.000 0.015 0.000 0.840 301 D CB 0.244 41.054 40.800 0.018 0.000 0.972 301 D HN 0.646 nan 8.370 nan 0.000 0.482 302 R N -0.813 119.678 120.500 -0.014 0.000 2.663 302 R HA 0.519 4.859 4.340 -0.000 0.000 0.267 302 R C -3.078 173.194 176.300 -0.047 0.000 1.038 302 R CA -1.481 54.603 56.100 -0.027 0.000 0.886 302 R CB 1.325 31.613 30.300 -0.019 0.000 1.249 302 R HN -0.216 nan 8.270 nan 0.000 0.463 303 P HA 0.221 nan 4.420 nan 0.000 0.279 303 P C -1.059 176.208 177.300 -0.054 0.000 1.276 303 P CA -0.703 62.370 63.100 -0.045 0.000 0.801 303 P CB 0.717 32.394 31.700 -0.040 0.000 1.127 304 K N 0.320 120.701 120.400 -0.030 0.000 2.451 304 K HA 0.120 4.440 4.320 -0.000 0.000 0.280 304 K C 1.037 177.596 176.600 -0.067 0.000 1.020 304 K CA 0.143 56.405 56.287 -0.041 0.000 1.008 304 K CB -0.142 32.348 32.500 -0.018 0.000 0.917 304 K HN 0.364 nan 8.250 nan 0.000 0.478 305 L N 2.338 123.431 121.223 -0.216 0.000 2.513 305 L HA 0.067 4.407 4.340 -0.000 0.000 0.222 305 L C 2.112 178.864 176.870 -0.197 0.000 1.096 305 L CA 0.367 54.957 54.840 -0.417 0.000 0.857 305 L CB -0.112 41.128 42.059 -1.364 0.000 1.026 305 L HN 0.975 nan 8.230 nan 0.000 0.469 306 G N 2.023 110.834 108.800 0.017 0.000 2.574 306 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.220 306 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.220 306 G C -0.665 174.257 174.900 0.035 0.000 1.173 306 G CA 0.900 46.092 45.100 0.154 0.000 0.772 306 G HN 0.309 nan 8.290 nan 0.000 0.585 307 P HA -0.022 nan 4.420 nan 0.000 0.223 307 P C 0.510 177.570 177.300 -0.400 0.000 1.144 307 P CA 1.040 63.975 63.100 -0.275 0.000 0.783 307 P CB -0.067 31.381 31.700 -0.421 0.000 0.771 308 H N -2.850 116.220 119.070 -0.001 0.000 2.672 308 H HA 0.256 4.812 4.556 0.000 0.000 0.277 308 H C 1.943 177.316 175.328 0.075 0.000 1.074 308 H CA -0.319 55.732 56.048 0.005 0.000 1.173 308 H CB 0.103 29.834 29.762 -0.052 0.000 1.558 308 H HN -0.065 nan 8.280 nan 0.000 0.539 309 R N 1.897 122.527 120.500 0.217 0.000 2.094 309 R HA -0.213 4.127 4.340 -0.000 0.000 0.239 309 R C 2.117 178.523 176.300 0.177 0.000 1.137 309 R CA 2.085 58.365 56.100 0.300 0.000 0.943 309 R CB 0.032 30.493 30.300 0.268 0.000 0.850 309 R HN 0.268 nan 8.270 nan 0.000 0.433 310 K N -0.228 120.237 120.400 0.109 0.000 2.026 310 K HA -0.122 4.198 4.320 -0.000 0.000 0.208 310 K C 1.931 178.578 176.600 0.078 0.000 1.048 310 K CA 1.590 57.921 56.287 0.073 0.000 0.929 310 K CB -0.234 32.294 32.500 0.046 0.000 0.713 310 K HN 0.269 nan 8.250 nan 0.000 0.439 311 A N 1.252 124.127 122.820 0.092 0.000 1.930 311 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 311 A C 2.132 179.767 177.584 0.085 0.000 1.175 311 A CA 1.214 53.301 52.037 0.083 0.000 0.627 311 A CB -0.531 18.526 19.000 0.095 0.000 0.815 311 A HN 0.335 nan 8.150 nan 0.000 0.443 312 L N -0.666 120.630 121.223 0.121 0.000 2.027 312 L HA -0.153 4.187 4.340 -0.000 0.000 0.206 312 L C 2.522 179.453 176.870 0.101 0.000 1.074 312 L CA 1.156 56.069 54.840 0.121 0.000 0.745 312 L CB -0.562 41.618 42.059 0.202 0.000 0.898 312 L HN 0.234 nan 8.230 nan 0.000 0.433 313 V N -0.361 119.613 119.914 0.101 0.000 2.407 313 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 313 V C 2.080 178.200 176.094 0.044 0.000 1.055 313 V CA 1.776 64.112 62.300 0.060 0.000 1.049 313 V CB -0.572 31.277 31.823 0.043 0.000 0.662 313 V HN 0.428 nan 8.190 nan 0.000 0.455 314 D N -0.304 120.123 120.400 0.045 0.000 2.144 314 D HA -0.147 4.493 4.640 -0.000 0.000 0.199 314 D C 2.414 178.731 176.300 0.028 0.000 0.984 314 D CA 1.730 55.750 54.000 0.033 0.000 0.834 314 D CB -0.275 40.544 40.800 0.032 0.000 0.955 314 D HN 0.408 nan 8.370 nan 0.000 0.465 315 S N -0.218 115.502 115.700 0.033 0.000 2.356 315 S HA -0.078 4.392 4.470 -0.000 0.000 0.223 315 S C 2.108 176.720 174.600 0.019 0.000 1.032 315 S CA 0.685 58.899 58.200 0.023 0.000 1.005 315 S CB -0.262 62.953 63.200 0.024 0.000 0.867 315 S HN 0.180 nan 8.310 nan 0.000 0.449 316 L N 1.029 122.268 121.223 0.027 0.000 2.131 316 L HA -0.047 4.293 4.340 -0.000 0.000 0.210 316 L C 2.840 179.721 176.870 0.018 0.000 1.092 316 L CA 1.381 56.235 54.840 0.022 0.000 0.759 316 L CB -0.690 41.387 42.059 0.030 0.000 0.903 316 L HN 0.401 nan 8.230 nan 0.000 0.435 317 S N 0.047 115.759 115.700 0.019 0.000 2.368 317 S HA -0.225 4.245 4.470 -0.000 0.000 0.224 317 S C 2.195 176.803 174.600 0.013 0.000 1.029 317 S CA 1.301 59.511 58.200 0.016 0.000 0.988 317 S CB -0.095 63.115 63.200 0.016 0.000 0.838 317 S HN 0.344 nan 8.310 nan 0.000 0.462 318 R N -0.357 120.150 120.500 0.012 0.000 2.066 318 R HA 0.004 4.344 4.340 -0.000 0.000 0.232 318 R C 2.081 178.384 176.300 0.006 0.000 1.131 318 R CA 1.490 57.595 56.100 0.008 0.000 0.955 318 R CB -0.385 29.920 30.300 0.007 0.000 0.851 318 R HN 0.368 nan 8.270 nan 0.000 0.432 319 L N 0.334 121.559 121.223 0.003 0.000 2.056 319 L HA -0.065 4.275 4.340 -0.000 0.000 0.207 319 L C 2.099 178.971 176.870 0.004 0.000 1.078 319 L CA 1.734 56.573 54.840 -0.002 0.000 0.749 319 L CB -0.312 41.742 42.059 -0.008 0.000 0.901 319 L HN 0.272 nan 8.230 nan 0.000 0.433 320 M N -1.422 118.183 119.600 0.009 0.000 2.428 320 M HA 0.144 4.624 4.480 -0.000 0.000 0.239 320 M C -0.008 176.301 176.300 0.015 0.000 1.121 320 M CA -0.002 55.307 55.300 0.014 0.000 1.019 320 M CB 0.247 32.858 32.600 0.019 0.000 1.485 320 M HN 0.063 nan 8.290 nan 0.000 0.484 321 R N 1.185 121.692 120.500 0.013 0.000 3.416 321 R HA -0.139 4.201 4.340 -0.000 0.000 0.263 321 R C -1.119 175.190 176.300 0.014 0.000 1.053 321 R CA 0.424 56.532 56.100 0.013 0.000 0.705 321 R CB -2.390 27.918 30.300 0.012 0.000 1.124 321 R HN 0.405 nan 8.270 nan 0.000 0.444 322 L N 0.699 121.931 121.223 0.015 0.000 2.346 322 L HA 0.562 4.902 4.340 -0.000 0.000 0.274 322 L C -1.818 175.059 176.870 0.013 0.000 1.007 322 L CA -2.437 52.412 54.840 0.015 0.000 0.818 322 L CB 1.691 43.761 42.059 0.017 0.000 1.284 322 L HN -0.162 nan 8.230 nan 0.000 0.424 323 P HA 0.037 nan 4.420 nan 0.000 0.269 323 P C -0.159 177.146 177.300 0.009 0.000 1.215 323 P CA -0.293 62.813 63.100 0.010 0.000 0.780 323 P CB 0.598 32.303 31.700 0.009 0.000 0.898 324 Q N 1.469 121.274 119.800 0.008 0.000 2.181 324 Q HA -0.169 4.171 4.340 -0.000 0.000 0.205 324 Q C 1.279 177.280 176.000 0.003 0.000 0.980 324 Q CA 1.679 57.486 55.803 0.007 0.000 0.862 324 Q CB -0.372 28.370 28.738 0.007 0.000 0.905 324 Q HN 0.668 nan 8.270 nan 0.000 0.429 325 D N -0.336 120.066 120.400 0.002 0.000 2.363 325 D HA -0.120 4.520 4.640 -0.000 0.000 0.220 325 D C 1.079 177.380 176.300 0.000 0.000 0.994 325 D CA 0.349 54.349 54.000 -0.001 0.000 0.890 325 D CB 0.022 40.822 40.800 0.000 0.000 0.906 325 D HN 0.060 nan 8.370 nan 0.000 0.530 326 R N 0.326 120.828 120.500 0.004 0.000 2.468 326 R HA 0.240 4.580 4.340 -0.000 0.000 0.280 326 R C -0.008 176.296 176.300 0.008 0.000 0.963 326 R CA -0.333 55.771 56.100 0.007 0.000 1.083 326 R CB 0.876 31.182 30.300 0.011 0.000 1.200 326 R HN 0.197 nan 8.270 nan 0.000 0.541 327 I N 0.871 121.443 120.570 0.004 0.000 2.328 327 I HA 0.273 4.443 4.170 -0.000 0.000 0.287 327 I C 0.485 176.595 176.117 -0.012 0.000 1.012 327 I CA -0.571 60.730 61.300 0.003 0.000 1.195 327 I CB 1.331 39.336 38.000 0.007 0.000 1.350 327 I HN -0.039 nan 8.210 nan 0.000 0.464 328 G N 7.190 115.982 108.800 -0.014 0.000 2.716 328 G HA2 0.507 4.467 3.960 -0.000 0.000 0.333 328 G HA3 0.507 4.467 3.960 -0.000 0.000 0.333 328 G C -1.146 173.722 174.900 -0.054 0.000 1.168 328 G CA -0.269 44.810 45.100 -0.035 0.000 1.064 328 G HN 0.391 nan 8.290 nan 0.000 0.479 329 L N 3.451 124.612 121.223 -0.104 0.000 2.305 329 L HA 0.813 5.153 4.340 -0.000 0.000 0.284 329 L C 0.270 176.919 176.870 -0.367 0.000 1.013 329 L CA -0.365 54.376 54.840 -0.165 0.000 0.819 329 L CB 1.896 43.882 42.059 -0.122 0.000 1.227 329 L HN 0.477 nan 8.230 nan 0.000 0.417 330 T N 0.981 115.341 114.554 -0.324 0.000 2.907 330 T HA 0.755 5.105 4.350 -0.000 0.000 0.292 330 T C -0.690 173.831 174.700 -0.298 0.000 1.043 330 T CA -0.538 61.316 62.100 -0.410 0.000 1.003 330 T CB 1.263 70.030 68.868 -0.169 0.000 1.084 330 T HN 0.189 nan 8.240 nan 0.000 0.483 331 F N 0.676 120.639 119.950 0.022 0.000 2.546 331 F HA 0.805 5.332 4.527 -0.000 0.000 0.320 331 F C 0.375 176.188 175.800 0.022 0.000 1.076 331 F CA -1.164 56.850 58.000 0.023 0.000 0.928 331 F CB 2.062 41.077 39.000 0.025 0.000 1.189 331 F HN 0.490 nan 8.300 nan 0.000 0.465 332 K N 0.191 120.720 120.400 0.216 0.000 2.536 332 K HA 0.494 4.814 4.320 -0.000 0.000 0.269 332 K C -0.592 176.067 176.600 0.098 0.000 0.965 332 K CA -0.798 55.566 56.287 0.127 0.000 0.860 332 K CB 2.141 34.691 32.500 0.085 0.000 1.423 332 K HN 0.737 nan 8.250 nan 0.000 0.438 333 T N -2.425 112.171 114.554 0.070 0.000 2.810 333 T HA 0.122 4.472 4.350 -0.000 0.000 0.277 333 T C 1.139 175.867 174.700 0.046 0.000 0.973 333 T CA -0.184 61.947 62.100 0.051 0.000 0.949 333 T CB 0.766 69.657 68.868 0.039 0.000 1.075 333 T HN 0.545 nan 8.240 nan 0.000 0.537 334 S N -0.895 114.829 115.700 0.040 0.000 2.605 334 S HA 0.105 4.575 4.470 -0.000 0.000 0.217 334 S C 0.396 175.013 174.600 0.028 0.000 0.958 334 S CA -0.199 58.022 58.200 0.035 0.000 0.919 334 S CB -0.721 62.502 63.200 0.037 0.000 0.780 334 S HN 0.756 nan 8.310 nan 0.000 0.507 335 E N 0.574 120.790 120.200 0.027 0.000 2.328 335 E HA -0.242 4.108 4.350 -0.000 0.000 0.233 335 E C 1.008 177.619 176.600 0.020 0.000 1.219 335 E CA 0.899 57.312 56.400 0.022 0.000 0.717 335 E CB -2.123 27.589 29.700 0.020 0.000 1.210 335 E HN 1.129 nan 8.360 nan 0.000 0.381 336 G N -0.933 107.881 108.800 0.022 0.000 2.205 336 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.261 336 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.261 336 G C 0.782 175.695 174.900 0.022 0.000 0.980 336 G CA 0.460 45.572 45.100 0.022 0.000 0.632 336 G HN 0.317 nan 8.290 nan 0.000 0.533 337 L N 0.696 121.931 121.223 0.020 0.000 2.093 337 L HA 0.586 4.926 4.340 -0.000 0.000 0.208 337 L C 2.020 178.899 176.870 0.016 0.000 1.085 337 L CA 2.759 57.607 54.840 0.014 0.000 0.755 337 L CB -0.290 41.774 42.059 0.008 0.000 0.904 337 L HN 1.132 nan 8.230 nan 0.000 0.435 338 A N -1.313 121.526 122.820 0.032 0.000 3.370 338 A HA 0.491 4.811 4.320 -0.000 0.000 0.295 338 A C -1.906 175.739 177.584 0.102 0.000 1.030 338 A CA -0.540 51.532 52.037 0.058 0.000 0.883 338 A CB -0.081 18.930 19.000 0.020 0.000 1.191 338 A HN 0.135 nan 8.150 nan 0.000 0.507 339 P HA -0.015 nan 4.420 nan 0.000 0.226 339 P C 0.745 178.084 177.300 0.066 0.000 1.153 339 P CA 1.095 64.234 63.100 0.064 0.000 0.777 339 P CB 0.335 32.061 31.700 0.043 0.000 0.794 340 S N -1.005 114.760 115.700 0.109 0.000 2.588 340 S HA 0.178 4.648 4.470 -0.000 0.000 0.245 340 S C 0.188 174.715 174.600 -0.121 0.000 1.021 340 S CA -0.373 57.830 58.200 0.005 0.000 1.006 340 S CB -0.321 62.859 63.200 -0.033 0.000 0.830 340 S HN 0.272 nan 8.310 nan 0.000 0.468 341 H N -0.261 118.819 119.070 0.017 0.000 2.928 341 H HA 0.480 5.036 4.556 -0.000 0.000 0.371 341 H C -1.130 174.214 175.328 0.027 0.000 1.186 341 H CA -0.575 55.489 56.048 0.026 0.000 1.134 341 H CB 2.073 31.848 29.762 0.021 0.000 1.824 341 H HN 0.078 nan 8.280 nan 0.000 0.554 342 V N 2.218 122.229 119.914 0.161 0.000 2.483 342 V HA 0.300 4.420 4.120 -0.000 0.000 0.295 342 V C -0.931 175.241 176.094 0.129 0.000 1.035 342 V CA -0.269 62.100 62.300 0.116 0.000 0.896 342 V CB 1.605 33.473 31.823 0.075 0.000 0.986 342 V HN 0.732 nan 8.190 nan 0.000 0.447 343 Q N 4.619 124.475 119.800 0.092 0.000 2.377 343 Q HA 0.858 5.198 4.340 -0.000 0.000 0.271 343 Q C -0.972 175.066 176.000 0.064 0.000 1.077 343 Q CA -0.698 55.146 55.803 0.068 0.000 0.820 343 Q CB 2.416 31.182 28.738 0.046 0.000 1.347 343 Q HN 0.979 nan 8.270 nan 0.000 0.444 344 A N 2.152 125.000 122.820 0.047 0.000 2.449 344 A HA 0.796 5.116 4.320 -0.000 0.000 0.302 344 A C -1.218 176.367 177.584 0.000 0.000 1.048 344 A CA -0.727 51.335 52.037 0.041 0.000 0.708 344 A CB 1.480 20.508 19.000 0.046 0.000 1.274 344 A HN 0.714 nan 8.150 nan 0.000 0.410 345 R N 0.537 121.037 120.500 -0.001 0.000 2.575 345 R HA 0.733 5.073 4.340 -0.000 0.000 0.293 345 R C -0.841 175.431 176.300 -0.047 0.000 0.983 345 R CA -0.484 55.578 56.100 -0.064 0.000 0.887 345 R CB 2.474 32.796 30.300 0.037 0.000 1.184 345 R HN 0.979 nan 8.270 nan 0.000 0.445 346 A N 2.330 125.059 122.820 -0.152 0.000 2.414 346 A HA 0.701 5.021 4.320 -0.000 0.000 0.306 346 A C -1.055 176.527 177.584 -0.003 0.000 1.054 346 A CA -0.667 51.340 52.037 -0.048 0.000 0.724 346 A CB 1.848 20.823 19.000 -0.043 0.000 1.267 346 A HN 0.374 nan 8.150 nan 0.000 0.418 347 V N 2.244 122.214 119.914 0.094 0.000 2.495 347 V HA 0.653 4.773 4.120 -0.000 0.000 0.298 347 V C -0.059 176.083 176.094 0.079 0.000 1.031 347 V CA -0.485 61.898 62.300 0.139 0.000 0.871 347 V CB 1.507 33.423 31.823 0.155 0.000 0.988 347 V HN 1.141 nan 8.190 nan 0.000 0.432 348 V N 3.292 123.252 119.914 0.076 0.000 2.715 348 V HA 0.838 4.958 4.120 -0.000 0.000 0.310 348 V C -1.005 175.123 176.094 0.056 0.000 1.054 348 V CA -0.983 61.353 62.300 0.061 0.000 0.928 348 V CB 1.918 33.778 31.823 0.063 0.000 1.007 348 V HN 0.659 nan 8.190 nan 0.000 0.437 349 L N 4.179 125.431 121.223 0.048 0.000 2.356 349 L HA 0.867 5.207 4.340 -0.000 0.000 0.277 349 L C -1.092 175.806 176.870 0.047 0.000 0.996 349 L CA -0.175 54.688 54.840 0.039 0.000 0.822 349 L CB 1.410 43.487 42.059 0.029 0.000 1.256 349 L HN 0.795 nan 8.230 nan 0.000 0.413 350 L N 3.936 125.187 121.223 0.048 0.000 2.371 350 L HA 0.780 5.120 4.340 -0.000 0.000 0.262 350 L C -0.662 176.241 176.870 0.055 0.000 1.006 350 L CA -0.582 54.300 54.840 0.070 0.000 0.818 350 L CB 1.900 44.038 42.059 0.132 0.000 1.354 350 L HN 0.640 nan 8.230 nan 0.000 0.415 351 D N 0.000 120.437 120.400 0.062 0.000 6.856 351 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 351 D CA 0.000 54.030 54.000 0.050 0.000 0.868 351 D CB 0.000 40.830 40.800 0.050 0.000 0.688 351 D HN 0.000 nan 8.370 nan 0.000 0.683