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 1pgv_1_A DATA FIRST_RESID 222 DATA SEQUENCE TDVESCINRL REDDTDLKEV NINNMKRVSK ERIRSLIEAA CNSKHIEKFS DATA SEQUENCE LANTAISDSE ARGLIELIET SPSLRVLNVE SNFLTPELLA RLLRSTLVTQ DATA SEQUENCE SIVEFKADNQ RQSVLGNQVE MDMMMAIEEN ESLLRVGISF ASMEARHRVS DATA SEQUENCE EALERNYERV RLRRLGK 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 222 T HA 0.000 nan 4.350 nan 0.000 0.228 222 T C 0.000 174.713 174.700 0.021 0.000 1.109 222 T CA 0.000 62.113 62.100 0.022 0.000 1.349 222 T CB 0.000 68.888 68.868 0.034 0.000 0.612 223 D N 2.789 123.200 120.400 0.019 0.000 2.500 223 D HA 0.289 4.932 4.640 0.007 0.000 0.219 223 D C 1.477 177.789 176.300 0.020 0.000 1.137 223 D CA -0.243 53.766 54.000 0.016 0.000 0.946 223 D CB 0.720 41.526 40.800 0.010 0.000 1.022 223 D HN 0.267 nan 8.370 nan 0.000 0.518 224 V N 3.299 123.229 119.914 0.026 0.000 2.278 224 V HA -0.280 3.844 4.120 0.007 0.000 0.251 224 V C 2.359 178.466 176.094 0.022 0.000 1.062 224 V CA 1.734 64.054 62.300 0.033 0.000 1.038 224 V CB -0.400 31.447 31.823 0.039 0.000 0.646 224 V HN 0.445 nan 8.190 nan 0.000 0.447 225 E N 0.117 120.327 120.200 0.016 0.000 2.058 225 E HA -0.200 4.153 4.350 0.007 0.000 0.194 225 E C 2.509 179.113 176.600 0.005 0.000 0.997 225 E CA 1.709 58.116 56.400 0.011 0.000 0.801 225 E CB -0.553 29.153 29.700 0.009 0.000 0.746 225 E HN 0.500 nan 8.360 nan 0.000 0.450 226 S N -1.240 114.462 115.700 0.004 0.000 2.368 226 S HA -0.157 4.317 4.470 0.007 0.000 0.225 226 S C 2.167 176.764 174.600 -0.005 0.000 1.030 226 S CA 1.319 59.519 58.200 -0.000 0.000 0.999 226 S CB -0.653 62.547 63.200 0.000 0.000 0.844 226 S HN 0.518 nan 8.310 nan 0.000 0.459 227 C N 1.172 120.470 119.300 -0.004 0.000 2.413 227 C HA -0.008 4.456 4.460 0.007 0.000 0.276 227 C C 2.432 177.406 174.990 -0.027 0.000 1.248 227 C CA 0.662 59.671 59.018 -0.016 0.000 1.742 227 C CB -1.485 26.250 27.740 -0.007 0.000 2.017 227 C HN 0.629 nan 8.230 nan 0.000 0.481 228 I N 1.315 121.877 120.570 -0.014 0.000 2.127 228 I HA -0.238 3.936 4.170 0.007 0.000 0.241 228 I C 2.301 178.408 176.117 -0.017 0.000 1.075 228 I CA 1.574 62.864 61.300 -0.016 0.000 1.334 228 I CB -0.633 37.367 38.000 -0.000 0.000 1.040 228 I HN 0.438 nan 8.210 nan 0.000 0.405 229 N N 0.884 119.578 118.700 -0.010 0.000 2.120 229 N HA -0.162 4.582 4.740 0.007 0.000 0.188 229 N C 1.949 177.452 175.510 -0.012 0.000 1.024 229 N CA 1.361 54.406 53.050 -0.009 0.000 0.852 229 N CB -0.325 38.158 38.487 -0.006 0.000 1.003 229 N HN 0.388 nan 8.380 nan 0.000 0.424 230 R N 0.638 121.128 120.500 -0.016 0.000 2.075 230 R HA 0.048 4.392 4.340 0.007 0.000 0.232 230 R C 2.402 178.690 176.300 -0.019 0.000 1.126 230 R CA 0.694 56.783 56.100 -0.018 0.000 0.963 230 R CB -0.386 29.901 30.300 -0.021 0.000 0.858 230 R HN 0.191 nan 8.270 nan 0.000 0.435 231 L N 0.276 121.479 121.223 -0.033 0.000 2.046 231 L HA -0.167 4.177 4.340 0.007 0.000 0.208 231 L C 2.570 179.425 176.870 -0.026 0.000 1.077 231 L CA 1.389 56.203 54.840 -0.043 0.000 0.747 231 L CB -0.345 41.661 42.059 -0.089 0.000 0.896 231 L HN 0.152 nan 8.230 nan 0.000 0.432 232 R N 0.150 120.637 120.500 -0.022 0.000 2.096 232 R HA -0.158 4.186 4.340 0.007 0.000 0.235 232 R C 1.622 177.920 176.300 -0.004 0.000 1.127 232 R CA 1.265 57.357 56.100 -0.013 0.000 0.968 232 R CB -0.193 30.102 30.300 -0.010 0.000 0.861 232 R HN 0.468 nan 8.270 nan 0.000 0.440 233 E N 0.487 120.687 120.200 -0.001 0.000 2.476 233 E HA -0.059 4.295 4.350 0.007 0.000 0.191 233 E C -0.495 176.118 176.600 0.020 0.000 1.064 233 E CA -0.086 56.317 56.400 0.006 0.000 0.866 233 E CB 0.120 29.820 29.700 0.000 0.000 0.952 233 E HN 0.143 nan 8.360 nan 0.000 0.492 234 D N 2.200 122.618 120.400 0.030 0.000 2.699 234 D HA -0.192 4.452 4.640 0.007 0.000 0.239 234 D C -0.714 175.651 176.300 0.109 0.000 1.136 234 D CA 0.463 54.513 54.000 0.083 0.000 0.668 234 D CB -1.045 39.807 40.800 0.085 0.000 1.060 234 D HN 0.204 nan 8.370 nan 0.000 0.429 235 D N -0.318 120.103 120.400 0.035 0.000 2.520 235 D HA -0.042 4.602 4.640 0.007 0.000 0.243 235 D C 1.555 177.775 176.300 -0.133 0.000 1.160 235 D CA 1.221 55.202 54.000 -0.033 0.000 0.877 235 D CB 0.760 41.539 40.800 -0.035 0.000 1.150 235 D HN 0.409 nan 8.370 nan 0.000 0.494 236 T N 0.619 114.980 114.554 -0.322 0.000 3.035 236 T HA -0.109 4.245 4.350 0.007 0.000 0.268 236 T C 0.866 175.307 174.700 -0.432 0.000 1.109 236 T CA 0.751 62.376 62.100 -0.791 0.000 1.119 236 T CB 0.227 68.750 68.868 -0.575 0.000 0.900 236 T HN 0.366 nan 8.240 nan 0.000 0.503 237 D N 0.383 120.660 120.400 -0.206 0.000 2.392 237 D HA 0.156 4.799 4.640 0.007 0.000 0.206 237 D C 0.442 176.705 176.300 -0.061 0.000 1.046 237 D CA -0.104 53.829 54.000 -0.112 0.000 0.865 237 D CB 0.109 40.861 40.800 -0.079 0.000 0.969 237 D HN 0.328 nan 8.370 nan 0.000 0.509 238 L N 2.462 123.655 121.223 -0.051 0.000 2.454 238 L HA 0.081 4.425 4.340 0.007 0.000 0.284 238 L C 0.943 177.813 176.870 -0.000 0.000 1.139 238 L CA 0.225 55.052 54.840 -0.023 0.000 0.911 238 L CB 0.236 42.280 42.059 -0.026 0.000 1.262 238 L HN -0.326 nan 8.230 nan 0.000 0.453 239 K N 2.910 123.314 120.400 0.007 0.000 2.348 239 K HA 0.192 4.516 4.320 0.007 0.000 0.194 239 K C 0.054 176.670 176.600 0.026 0.000 1.052 239 K CA 0.299 56.602 56.287 0.026 0.000 1.004 239 K CB 0.611 33.128 32.500 0.028 0.000 0.873 239 K HN 0.667 nan 8.250 nan 0.000 0.523 240 E N 0.794 121.008 120.200 0.023 0.000 2.246 240 E HA 0.324 4.678 4.350 0.007 0.000 0.266 240 E C -1.540 175.088 176.600 0.046 0.000 0.880 240 E CA -0.525 55.900 56.400 0.042 0.000 0.762 240 E CB 1.895 31.620 29.700 0.041 0.000 1.180 240 E HN -0.285 nan 8.360 nan 0.000 0.416 241 V N 4.953 124.920 119.914 0.088 0.000 2.407 241 V HA 0.388 4.512 4.120 0.007 0.000 0.291 241 V C -0.585 175.638 176.094 0.215 0.000 1.018 241 V CA -0.928 61.445 62.300 0.122 0.000 0.842 241 V CB 1.548 33.404 31.823 0.056 0.000 0.996 241 V HN 0.639 nan 8.190 nan 0.000 0.426 242 N N 5.289 124.068 118.700 0.132 0.000 2.491 242 N HA 0.425 5.169 4.740 0.007 0.000 0.274 242 N C -0.176 175.375 175.510 0.068 0.000 1.023 242 N CA -0.457 52.649 53.050 0.092 0.000 0.902 242 N CB 1.854 40.371 38.487 0.049 0.000 1.267 242 N HN 0.774 nan 8.380 nan 0.000 0.503 243 I N -0.267 120.336 120.570 0.055 0.000 3.762 243 I HA 0.428 4.602 4.170 0.007 0.000 0.333 243 I C -0.409 175.703 176.117 -0.007 0.000 1.566 243 I CA -0.754 60.566 61.300 0.034 0.000 1.129 243 I CB -0.228 37.807 38.000 0.059 0.000 1.218 243 I HN 0.003 nan 8.210 nan 0.000 0.456 244 N N 3.379 122.066 118.700 -0.022 0.000 2.356 244 N HA -0.021 4.723 4.740 0.007 0.000 0.252 244 N C 0.556 176.050 175.510 -0.026 0.000 1.241 244 N CA 0.639 53.665 53.050 -0.040 0.000 0.861 244 N CB -0.019 38.443 38.487 -0.041 0.000 1.075 244 N HN 0.436 nan 8.380 nan 0.000 0.461 245 N N -0.107 118.574 118.700 -0.032 0.000 2.863 245 N HA -0.228 4.516 4.740 0.007 0.000 0.245 245 N C -0.673 174.833 175.510 -0.007 0.000 1.001 245 N CA 0.721 53.759 53.050 -0.020 0.000 0.901 245 N CB -1.048 37.429 38.487 -0.017 0.000 1.124 245 N HN 0.620 nan 8.380 nan 0.000 0.582 246 M N 1.114 120.712 119.600 -0.004 0.000 3.176 246 M HA 0.122 4.605 4.480 0.007 0.000 0.284 246 M C 1.133 177.440 176.300 0.012 0.000 1.392 246 M CA 0.160 55.464 55.300 0.007 0.000 1.520 246 M CB 0.182 32.790 32.600 0.013 0.000 1.100 246 M HN -0.046 nan 8.290 nan 0.000 0.555 247 K N 0.694 121.103 120.400 0.015 0.000 2.418 247 K HA -0.058 4.266 4.320 0.007 0.000 0.195 247 K C 1.866 178.480 176.600 0.023 0.000 1.035 247 K CA 0.617 56.919 56.287 0.026 0.000 1.003 247 K CB 0.165 32.685 32.500 0.035 0.000 0.793 247 K HN 0.572 nan 8.250 nan 0.000 0.494 248 R N 0.595 121.105 120.500 0.018 0.000 2.092 248 R HA -0.003 4.341 4.340 0.007 0.000 0.231 248 R C 0.605 176.915 176.300 0.016 0.000 1.119 248 R CA 0.412 56.521 56.100 0.015 0.000 0.970 248 R CB -0.942 29.366 30.300 0.013 0.000 0.864 248 R HN -0.203 nan 8.270 nan 0.000 0.440 249 V N 3.687 123.612 119.914 0.019 0.000 2.681 249 V HA -0.097 4.027 4.120 0.007 0.000 0.306 249 V C 0.652 176.759 176.094 0.021 0.000 1.077 249 V CA 0.426 62.739 62.300 0.022 0.000 1.224 249 V CB 0.464 32.304 31.823 0.028 0.000 0.879 249 V HN 0.592 nan 8.190 nan 0.000 0.494 250 S N 5.829 121.540 115.700 0.019 0.000 2.568 250 S HA 0.152 4.625 4.470 0.007 0.000 0.282 250 S C 0.939 175.552 174.600 0.021 0.000 1.338 250 S CA -0.624 57.586 58.200 0.017 0.000 1.045 250 S CB 0.792 64.001 63.200 0.014 0.000 0.873 250 S HN 0.642 nan 8.310 nan 0.000 0.516 251 K N 1.758 122.169 120.400 0.019 0.000 2.283 251 K HA -0.070 4.253 4.320 0.007 0.000 0.202 251 K C 1.829 178.444 176.600 0.025 0.000 1.048 251 K CA 1.401 57.701 56.287 0.022 0.000 0.948 251 K CB -0.487 32.023 32.500 0.016 0.000 0.742 251 K HN 0.910 nan 8.250 nan 0.000 0.458 252 E N 0.702 120.915 120.200 0.021 0.000 2.152 252 E HA -0.108 4.246 4.350 0.007 0.000 0.192 252 E C 1.792 178.409 176.600 0.027 0.000 0.983 252 E CA 0.493 56.906 56.400 0.022 0.000 0.818 252 E CB 0.292 30.002 29.700 0.016 0.000 0.758 252 E HN 0.051 nan 8.360 nan 0.000 0.467 253 R N 0.314 120.831 120.500 0.029 0.000 2.073 253 R HA -0.030 4.314 4.340 0.007 0.000 0.229 253 R C 2.364 178.693 176.300 0.049 0.000 1.120 253 R CA 0.747 56.867 56.100 0.034 0.000 0.967 253 R CB -0.498 29.820 30.300 0.030 0.000 0.862 253 R HN 0.346 nan 8.270 nan 0.000 0.436 254 I N 0.440 121.042 120.570 0.053 0.000 2.226 254 I HA -0.254 3.920 4.170 0.007 0.000 0.245 254 I C 2.494 178.662 176.117 0.084 0.000 1.100 254 I CA 1.237 62.581 61.300 0.073 0.000 1.374 254 I CB -0.230 37.803 38.000 0.055 0.000 1.057 254 I HN 0.114 nan 8.210 nan 0.000 0.413 255 R N 0.201 120.737 120.500 0.061 0.000 2.081 255 R HA -0.106 4.238 4.340 0.007 0.000 0.235 255 R C 2.476 178.811 176.300 0.058 0.000 1.131 255 R CA 1.619 57.754 56.100 0.059 0.000 0.960 255 R CB -0.279 30.046 30.300 0.041 0.000 0.856 255 R HN 0.257 nan 8.270 nan 0.000 0.436 256 S N 1.074 116.802 115.700 0.047 0.000 2.402 256 S HA -0.095 4.379 4.470 0.007 0.000 0.229 256 S C 1.739 176.361 174.600 0.037 0.000 1.021 256 S CA 0.692 58.913 58.200 0.035 0.000 0.974 256 S CB -0.129 63.087 63.200 0.026 0.000 0.800 256 S HN 0.159 nan 8.310 nan 0.000 0.484 257 L N 2.039 123.298 121.223 0.059 0.000 2.027 257 L HA 0.042 4.386 4.340 0.007 0.000 0.206 257 L C 1.897 178.798 176.870 0.051 0.000 1.074 257 L CA 1.597 56.472 54.840 0.059 0.000 0.745 257 L CB -0.578 41.557 42.059 0.127 0.000 0.898 257 L HN 0.252 nan 8.230 nan 0.000 0.433 258 I N -0.360 120.301 120.570 0.151 0.000 2.163 258 I HA -0.317 3.857 4.170 0.007 0.000 0.243 258 I C 2.564 178.721 176.117 0.067 0.000 1.085 258 I CA 1.816 63.228 61.300 0.187 0.000 1.347 258 I CB -0.408 37.722 38.000 0.217 0.000 1.044 258 I HN 0.460 nan 8.210 nan 0.000 0.408 259 E N 1.152 121.382 120.200 0.050 0.000 2.110 259 E HA -0.244 4.109 4.350 0.007 0.000 0.193 259 E C 2.253 178.851 176.600 -0.003 0.000 0.988 259 E CA 1.272 57.687 56.400 0.025 0.000 0.804 259 E CB -0.008 29.707 29.700 0.025 0.000 0.745 259 E HN 0.496 nan 8.360 nan 0.000 0.458 260 A N 1.243 124.053 122.820 -0.018 0.000 1.902 260 A HA -0.081 4.243 4.320 0.007 0.000 0.217 260 A C 2.421 179.960 177.584 -0.075 0.000 1.181 260 A CA 1.663 53.676 52.037 -0.040 0.000 0.623 260 A CB -0.799 18.176 19.000 -0.042 0.000 0.818 260 A HN 0.408 nan 8.150 nan 0.000 0.443 261 A N -0.987 121.753 122.820 -0.134 0.000 2.032 261 A HA -0.204 4.120 4.320 0.007 0.000 0.221 261 A C 2.160 179.681 177.584 -0.105 0.000 1.165 261 A CA 1.701 53.616 52.037 -0.202 0.000 0.645 261 A CB -1.307 17.444 19.000 -0.415 0.000 0.807 261 A HN 0.627 nan 8.150 nan 0.000 0.453 262 C N 0.089 119.357 119.300 -0.053 0.000 2.432 262 C HA -0.041 4.423 4.460 0.007 0.000 0.282 262 C C 2.218 177.191 174.990 -0.028 0.000 1.388 262 C CA 0.878 59.881 59.018 -0.025 0.000 1.777 262 C CB -1.319 26.419 27.740 -0.003 0.000 1.882 262 C HN 0.629 nan 8.230 nan 0.000 0.520 263 N N 0.597 119.278 118.700 -0.032 0.000 2.412 263 N HA -0.016 4.728 4.740 0.007 0.000 0.184 263 N C 0.591 176.085 175.510 -0.026 0.000 1.101 263 N CA 0.369 53.405 53.050 -0.024 0.000 0.881 263 N CB 0.031 38.508 38.487 -0.016 0.000 0.969 263 N HN 0.407 nan 8.380 nan 0.000 0.459 264 S N 1.160 116.838 115.700 -0.038 0.000 2.475 264 S HA 0.201 4.675 4.470 0.007 0.000 0.281 264 S C 0.853 175.405 174.600 -0.080 0.000 1.198 264 S CA -0.709 57.475 58.200 -0.027 0.000 1.063 264 S CB 0.797 63.986 63.200 -0.019 0.000 0.972 264 S HN 0.270 nan 8.310 nan 0.000 0.486 265 K N 3.951 124.240 120.400 -0.185 0.000 2.437 265 K HA 0.265 4.589 4.320 0.007 0.000 0.205 265 K C 0.259 176.578 176.600 -0.470 0.000 1.026 265 K CA -0.196 55.905 56.287 -0.310 0.000 1.153 265 K CB 0.016 32.304 32.500 -0.353 0.000 0.863 265 K HN 0.654 nan 8.250 nan 0.000 0.502 266 H N 0.354 119.411 119.070 -0.022 0.000 2.927 266 H HA 0.191 4.751 4.556 0.007 0.000 0.255 266 H C 0.572 175.888 175.328 -0.020 0.000 0.974 266 H CA -0.516 55.521 56.048 -0.018 0.000 1.199 266 H CB 0.595 30.345 29.762 -0.020 0.000 1.447 266 H HN 0.147 nan 8.280 nan 0.000 0.467 267 I N 2.745 123.353 120.570 0.062 0.000 2.826 267 I HA -0.158 4.015 4.170 0.007 0.000 0.295 267 I C 0.690 176.824 176.117 0.028 0.000 1.213 267 I CA 0.911 62.221 61.300 0.016 0.000 1.436 267 I CB 0.545 38.508 38.000 -0.062 0.000 1.348 267 I HN 0.266 nan 8.210 nan 0.000 0.570 268 E N 6.084 126.309 120.200 0.042 0.000 2.399 268 E HA 0.180 4.533 4.350 0.007 0.000 0.205 268 E C -0.455 176.185 176.600 0.067 0.000 0.906 268 E CA 0.157 56.588 56.400 0.050 0.000 0.998 268 E CB 0.573 30.301 29.700 0.046 0.000 1.002 268 E HN 0.547 nan 8.360 nan 0.000 0.501 269 K N 0.817 121.265 120.400 0.079 0.000 2.507 269 K HA 0.348 4.672 4.320 0.007 0.000 0.251 269 K C -1.650 175.068 176.600 0.197 0.000 0.943 269 K CA -0.674 55.679 56.287 0.110 0.000 0.794 269 K CB 2.253 34.799 32.500 0.077 0.000 1.188 269 K HN -0.149 nan 8.250 nan 0.000 0.428 270 F N 1.754 121.702 119.950 -0.004 0.000 2.553 270 F HA 0.399 4.930 4.527 0.006 0.000 0.335 270 F C -1.186 174.596 175.800 -0.030 0.000 1.148 270 F CA -0.935 57.059 58.000 -0.010 0.000 0.963 270 F CB 1.594 40.592 39.000 -0.003 0.000 1.217 270 F HN 0.326 nan 8.300 nan 0.000 0.441 271 S N 6.598 122.295 115.700 -0.005 0.000 2.519 271 S HA 0.674 5.148 4.470 0.007 0.000 0.309 271 S C -0.490 173.950 174.600 -0.268 0.000 1.100 271 S CA -0.424 57.670 58.200 -0.176 0.000 1.059 271 S CB 1.594 64.755 63.200 -0.065 0.000 1.008 271 S HN 0.495 nan 8.310 nan 0.000 0.478 272 L N 1.980 122.996 121.223 -0.345 0.000 3.291 272 L HA 0.466 4.810 4.340 0.007 0.000 0.307 272 L C 0.624 177.377 176.870 -0.195 0.000 1.303 272 L CA -0.181 54.491 54.840 -0.280 0.000 0.949 272 L CB -0.095 41.733 42.059 -0.385 0.000 1.375 272 L HN 0.681 nan 8.230 nan 0.000 0.596 273 A N 0.159 122.881 122.820 -0.164 0.000 2.462 273 A HA 0.350 4.674 4.320 0.007 0.000 0.243 273 A C 1.018 178.536 177.584 -0.109 0.000 1.076 273 A CA 0.205 52.157 52.037 -0.140 0.000 0.773 273 A CB -0.177 18.749 19.000 -0.122 0.000 1.010 273 A HN 0.597 nan 8.150 nan 0.000 0.493 274 N N 0.136 118.765 118.700 -0.118 0.000 2.688 274 N HA -0.171 4.573 4.740 0.007 0.000 0.258 274 N C 0.510 175.986 175.510 -0.057 0.000 1.016 274 N CA 1.507 54.499 53.050 -0.097 0.000 0.747 274 N CB -0.918 37.522 38.487 -0.079 0.000 0.895 274 N HN 0.992 nan 8.380 nan 0.000 0.543 275 T N -2.226 112.299 114.554 -0.049 0.000 3.132 275 T HA 0.557 4.911 4.350 0.007 0.000 0.274 275 T C 0.887 175.614 174.700 0.045 0.000 1.011 275 T CA 0.509 62.603 62.100 -0.010 0.000 0.899 275 T CB 0.228 69.079 68.868 -0.028 0.000 1.089 275 T HN 1.257 nan 8.240 nan 0.000 0.543 276 A N 1.611 124.478 122.820 0.080 0.000 2.783 276 A HA -0.137 4.187 4.320 0.007 0.000 0.292 276 A C 0.418 178.175 177.584 0.288 0.000 1.495 276 A CA 0.903 53.113 52.037 0.287 0.000 0.787 276 A CB -2.813 16.357 19.000 0.283 0.000 1.017 276 A HN 1.097 nan 8.150 nan 0.000 0.516 277 I N -1.845 118.827 120.570 0.169 0.000 2.612 277 I HA 0.753 4.927 4.170 0.007 0.000 0.295 277 I C 0.542 176.768 176.117 0.182 0.000 1.011 277 I CA -0.046 61.328 61.300 0.124 0.000 1.326 277 I CB 1.764 39.787 38.000 0.038 0.000 1.427 277 I HN 0.670 nan 8.210 nan 0.000 0.537 278 S N 1.629 117.402 115.700 0.122 0.000 2.806 278 S HA 0.386 4.860 4.470 0.007 0.000 0.315 278 S C 0.352 174.992 174.600 0.068 0.000 1.127 278 S CA -0.544 57.727 58.200 0.119 0.000 0.918 278 S CB 1.543 64.784 63.200 0.069 0.000 1.240 278 S HN 0.691 nan 8.310 nan 0.000 0.552 279 D N 1.639 122.075 120.400 0.059 0.000 2.158 279 D HA -0.118 4.526 4.640 0.007 0.000 0.197 279 D C 2.251 178.573 176.300 0.036 0.000 0.995 279 D CA 2.126 56.153 54.000 0.044 0.000 0.846 279 D CB -0.621 40.203 40.800 0.039 0.000 0.941 279 D HN 0.638 nan 8.370 nan 0.000 0.456 280 S N 0.309 116.027 115.700 0.029 0.000 2.370 280 S HA -0.192 4.282 4.470 0.007 0.000 0.226 280 S C 1.816 176.433 174.600 0.029 0.000 1.033 280 S CA 1.058 59.272 58.200 0.024 0.000 1.011 280 S CB -0.318 62.891 63.200 0.015 0.000 0.852 280 S HN 0.176 nan 8.310 nan 0.000 0.457 281 E N 1.877 122.096 120.200 0.032 0.000 2.170 281 E HA 0.343 4.697 4.350 0.007 0.000 0.191 281 E C 2.083 178.706 176.600 0.038 0.000 0.981 281 E CA 0.858 57.279 56.400 0.035 0.000 0.830 281 E CB -0.450 29.270 29.700 0.034 0.000 0.775 281 E HN 0.664 nan 8.360 nan 0.000 0.470 282 A N 0.345 123.186 122.820 0.035 0.000 2.169 282 A HA 0.054 4.378 4.320 0.007 0.000 0.212 282 A C 1.885 179.498 177.584 0.048 0.000 1.153 282 A CA 0.361 52.418 52.037 0.033 0.000 0.756 282 A CB -0.154 18.858 19.000 0.020 0.000 0.813 282 A HN -0.001 nan 8.150 nan 0.000 0.471 283 R N -0.096 120.431 120.500 0.046 0.000 2.127 283 R HA -0.132 4.212 4.340 0.007 0.000 0.238 283 R C 2.115 178.447 176.300 0.053 0.000 1.134 283 R CA 1.496 57.624 56.100 0.047 0.000 0.975 283 R CB -0.584 29.739 30.300 0.038 0.000 0.865 283 R HN 0.488 nan 8.270 nan 0.000 0.447 284 G N -0.095 108.740 108.800 0.058 0.000 2.498 284 G HA2 -0.201 3.763 3.960 0.007 0.000 0.219 284 G HA3 -0.201 3.763 3.960 0.007 0.000 0.219 284 G C 1.219 176.169 174.900 0.084 0.000 1.119 284 G CA 0.334 45.473 45.100 0.065 0.000 0.766 284 G HN 0.248 nan 8.290 nan 0.000 0.552 285 L N -0.000 121.279 121.223 0.095 0.000 2.275 285 L HA 0.014 4.358 4.340 0.007 0.000 0.215 285 L C 2.673 179.606 176.870 0.106 0.000 1.119 285 L CA 0.300 55.212 54.840 0.119 0.000 0.790 285 L CB -0.270 41.854 42.059 0.109 0.000 0.919 285 L HN 0.246 nan 8.230 nan 0.000 0.443 286 I N -0.184 120.435 120.570 0.082 0.000 2.179 286 I HA -0.310 3.864 4.170 0.007 0.000 0.242 286 I C 2.629 178.781 176.117 0.058 0.000 1.088 286 I CA 1.452 62.793 61.300 0.067 0.000 1.357 286 I CB -0.253 37.777 38.000 0.050 0.000 1.051 286 I HN 0.326 nan 8.210 nan 0.000 0.409 287 E N 0.976 121.208 120.200 0.053 0.000 2.077 287 E HA -0.270 4.083 4.350 0.007 0.000 0.193 287 E C 2.239 178.868 176.600 0.047 0.000 0.989 287 E CA 1.228 57.653 56.400 0.042 0.000 0.800 287 E CB -0.008 29.714 29.700 0.036 0.000 0.746 287 E HN 0.283 nan 8.360 nan 0.000 0.452 288 L N 1.256 122.518 121.223 0.065 0.000 1.989 288 L HA -0.200 4.144 4.340 0.007 0.000 0.211 288 L C 2.162 179.075 176.870 0.072 0.000 1.071 288 L CA 1.729 56.611 54.840 0.070 0.000 0.749 288 L CB -0.492 41.637 42.059 0.116 0.000 0.890 288 L HN 0.221 nan 8.230 nan 0.000 0.431 289 I N -0.510 120.115 120.570 0.092 0.000 2.179 289 I HA -0.294 3.880 4.170 0.007 0.000 0.242 289 I C 2.319 178.469 176.117 0.055 0.000 1.088 289 I CA 1.655 63.009 61.300 0.089 0.000 1.357 289 I CB -0.462 37.603 38.000 0.109 0.000 1.051 289 I HN 0.374 nan 8.210 nan 0.000 0.409 290 E N -0.113 120.113 120.200 0.043 0.000 2.347 290 E HA -0.119 4.235 4.350 0.007 0.000 0.196 290 E C 1.890 178.502 176.600 0.019 0.000 1.008 290 E CA 1.256 57.672 56.400 0.026 0.000 0.852 290 E CB 0.043 29.756 29.700 0.022 0.000 0.783 290 E HN 0.489 nan 8.360 nan 0.000 0.505 291 T N -0.168 114.399 114.554 0.020 0.000 3.033 291 T HA -0.011 4.343 4.350 0.007 0.000 0.248 291 T C 1.000 175.701 174.700 0.001 0.000 1.040 291 T CA 0.033 62.138 62.100 0.008 0.000 1.133 291 T CB 0.308 69.180 68.868 0.006 0.000 0.895 291 T HN -0.044 nan 8.240 nan 0.000 0.465 292 S N 3.007 118.712 115.700 0.009 0.000 2.516 292 S HA 0.119 4.592 4.470 0.007 0.000 0.282 292 S C -1.544 173.055 174.600 -0.002 0.000 1.286 292 S CA -1.254 56.945 58.200 -0.001 0.000 1.066 292 S CB 0.836 64.044 63.200 0.014 0.000 0.884 292 S HN 0.157 nan 8.310 nan 0.000 0.491 293 P HA 0.137 nan 4.420 nan 0.000 0.264 293 P C 0.652 177.943 177.300 -0.015 0.000 1.259 293 P CA 0.081 63.170 63.100 -0.019 0.000 0.841 293 P CB 0.287 31.966 31.700 -0.035 0.000 1.232 294 S N -1.220 114.470 115.700 -0.018 0.000 2.524 294 S HA 0.130 4.604 4.470 0.007 0.000 0.222 294 S C 0.738 175.351 174.600 0.021 0.000 1.040 294 S CA -0.267 57.931 58.200 -0.005 0.000 0.915 294 S CB -0.918 62.268 63.200 -0.023 0.000 0.831 294 S HN -0.029 nan 8.310 nan 0.000 0.492 295 L N 3.772 125.013 121.223 0.031 0.000 2.562 295 L HA 0.285 4.629 4.340 0.007 0.000 0.271 295 L C 1.199 178.109 176.870 0.068 0.000 1.167 295 L CA 0.212 55.088 54.840 0.059 0.000 0.917 295 L CB 0.158 42.267 42.059 0.083 0.000 1.187 295 L HN 0.136 nan 8.230 nan 0.000 0.482 296 R N 3.375 123.916 120.500 0.069 0.000 2.195 296 R HA 0.307 4.651 4.340 0.007 0.000 0.197 296 R C -0.560 175.787 176.300 0.078 0.000 0.990 296 R CA 0.281 56.421 56.100 0.066 0.000 1.048 296 R CB 0.438 30.769 30.300 0.052 0.000 0.997 296 R HN 0.442 nan 8.270 nan 0.000 0.502 297 V N 2.337 122.299 119.914 0.080 0.000 2.577 297 V HA 0.353 4.477 4.120 0.007 0.000 0.303 297 V C -1.233 174.898 176.094 0.063 0.000 1.042 297 V CA -0.960 61.380 62.300 0.067 0.000 0.872 297 V CB 2.257 34.108 31.823 0.047 0.000 0.998 297 V HN -0.017 nan 8.190 nan 0.000 0.423 298 L N 4.828 126.059 121.223 0.014 0.000 2.376 298 L HA 0.702 5.045 4.340 0.007 0.000 0.275 298 L C -0.804 175.914 176.870 -0.253 0.000 0.987 298 L CA -0.070 54.728 54.840 -0.071 0.000 0.828 298 L CB 1.783 43.832 42.059 -0.016 0.000 1.249 298 L HN 0.661 nan 8.230 nan 0.000 0.409 299 N N 3.801 122.345 118.700 -0.260 0.000 2.483 299 N HA 0.453 5.197 4.740 0.007 0.000 0.267 299 N C -0.428 174.885 175.510 -0.328 0.000 0.998 299 N CA -0.330 52.546 53.050 -0.290 0.000 0.918 299 N CB 1.748 40.126 38.487 -0.182 0.000 1.215 299 N HN 0.444 nan 8.380 nan 0.000 0.500 300 V N 0.591 120.287 119.914 -0.364 0.000 2.991 300 V HA 0.345 4.469 4.120 0.007 0.000 0.355 300 V C 0.546 176.499 176.094 -0.234 0.000 1.384 300 V CA -0.637 61.487 62.300 -0.294 0.000 1.171 300 V CB -0.860 30.792 31.823 -0.285 0.000 1.190 300 V HN 0.659 nan 8.190 nan 0.000 0.540 301 E N 0.090 120.159 120.200 -0.218 0.000 2.392 301 E HA 0.343 4.697 4.350 0.007 0.000 0.256 301 E C 0.381 176.877 176.600 -0.174 0.000 1.145 301 E CA 0.287 56.581 56.400 -0.178 0.000 0.929 301 E CB 0.653 30.263 29.700 -0.151 0.000 0.998 301 E HN 0.320 nan 8.360 nan 0.000 0.442 302 S N 0.983 116.576 115.700 -0.178 0.000 3.614 302 S HA -0.148 4.326 4.470 0.007 0.000 0.360 302 S C -0.509 173.909 174.600 -0.305 0.000 1.023 302 S CA 0.918 58.989 58.200 -0.215 0.000 1.114 302 S CB -1.586 61.514 63.200 -0.166 0.000 0.907 302 S HN 0.641 nan 8.310 nan 0.000 0.470 303 N N -0.661 117.839 118.700 -0.333 0.000 3.312 303 N HA 0.643 5.387 4.740 0.007 0.000 0.361 303 N C -0.129 175.004 175.510 -0.628 0.000 1.476 303 N CA -0.609 52.190 53.050 -0.418 0.000 0.669 303 N CB 0.211 38.598 38.487 -0.168 0.000 1.629 303 N HN 0.155 nan 8.380 nan 0.000 0.612 304 F N 0.871 120.801 119.950 -0.034 0.000 2.850 304 F HA 0.449 4.979 4.527 0.005 0.000 0.329 304 F C 0.100 175.888 175.800 -0.020 0.000 1.182 304 F CA -0.262 57.723 58.000 -0.024 0.000 1.270 304 F CB 0.081 39.069 39.000 -0.019 0.000 0.979 304 F HN -0.049 nan 8.300 nan 0.000 0.506 305 L N 1.054 122.314 121.223 0.063 0.000 2.397 305 L HA 0.310 4.654 4.340 0.007 0.000 0.271 305 L C 0.968 177.864 176.870 0.044 0.000 1.148 305 L CA -0.481 54.389 54.840 0.051 0.000 0.825 305 L CB 0.849 42.919 42.059 0.017 0.000 1.117 305 L HN 0.242 nan 8.230 nan 0.000 0.456 306 T N -0.948 113.635 114.554 0.047 0.000 2.913 306 T HA 0.254 4.608 4.350 0.007 0.000 0.287 306 T C -1.938 172.778 174.700 0.028 0.000 1.008 306 T CA -1.814 60.308 62.100 0.037 0.000 1.067 306 T CB 1.570 70.460 68.868 0.037 0.000 0.996 306 T HN 0.322 nan 8.240 nan 0.000 0.513 307 P HA -0.084 nan 4.420 nan 0.000 0.216 307 P C 1.211 178.523 177.300 0.021 0.000 1.150 307 P CA 1.011 64.118 63.100 0.011 0.000 0.837 307 P CB 0.080 31.782 31.700 0.004 0.000 0.786 308 E N -0.853 119.361 120.200 0.023 0.000 2.077 308 E HA -0.152 4.202 4.350 0.007 0.000 0.193 308 E C 1.824 178.441 176.600 0.029 0.000 0.989 308 E CA 0.781 57.195 56.400 0.024 0.000 0.800 308 E CB -1.304 28.409 29.700 0.022 0.000 0.746 308 E HN 0.129 nan 8.360 nan 0.000 0.452 309 L N 0.263 121.508 121.223 0.036 0.000 2.056 309 L HA -0.061 4.283 4.340 0.007 0.000 0.207 309 L C 1.873 178.780 176.870 0.062 0.000 1.078 309 L CA 1.482 56.350 54.840 0.046 0.000 0.749 309 L CB -0.427 41.661 42.059 0.049 0.000 0.901 309 L HN 0.148 nan 8.230 nan 0.000 0.433 310 L N -0.583 120.682 121.223 0.070 0.000 2.042 310 L HA -0.214 4.130 4.340 0.007 0.000 0.210 310 L C 2.660 179.556 176.870 0.043 0.000 1.076 310 L CA 1.238 56.144 54.840 0.110 0.000 0.749 310 L CB -1.004 41.117 42.059 0.103 0.000 0.893 310 L HN 0.394 nan 8.230 nan 0.000 0.432 311 A N 0.200 123.032 122.820 0.020 0.000 1.902 311 A HA -0.204 4.120 4.320 0.007 0.000 0.217 311 A C 2.379 179.952 177.584 -0.018 0.000 1.181 311 A CA 1.478 53.514 52.037 -0.003 0.000 0.623 311 A CB -0.435 18.574 19.000 0.014 0.000 0.818 311 A HN 0.337 nan 8.150 nan 0.000 0.443 312 R N -0.522 119.981 120.500 0.004 0.000 2.092 312 R HA 0.004 4.348 4.340 0.007 0.000 0.231 312 R C 2.046 178.344 176.300 -0.003 0.000 1.119 312 R CA 1.322 57.425 56.100 0.005 0.000 0.970 312 R CB -0.501 29.811 30.300 0.021 0.000 0.864 312 R HN 0.502 nan 8.270 nan 0.000 0.440 313 L N 0.528 121.763 121.223 0.020 0.000 2.017 313 L HA -0.196 4.148 4.340 0.007 0.000 0.208 313 L C 2.434 179.226 176.870 -0.129 0.000 1.073 313 L CA 1.256 56.122 54.840 0.043 0.000 0.745 313 L CB -0.446 41.750 42.059 0.229 0.000 0.894 313 L HN 0.216 nan 8.230 nan 0.000 0.432 314 L N -0.468 120.569 121.223 -0.310 0.000 2.093 314 L HA -0.204 4.140 4.340 0.007 0.000 0.208 314 L C 2.844 179.590 176.870 -0.207 0.000 1.085 314 L CA 1.097 55.666 54.840 -0.452 0.000 0.755 314 L CB -0.301 41.495 42.059 -0.438 0.000 0.904 314 L HN 0.232 nan 8.230 nan 0.000 0.435 315 R N -0.701 119.730 120.500 -0.115 0.000 2.115 315 R HA -0.115 4.229 4.340 0.007 0.000 0.230 315 R C 2.258 178.529 176.300 -0.048 0.000 1.111 315 R CA 1.346 57.407 56.100 -0.065 0.000 0.976 315 R CB 0.010 30.288 30.300 -0.036 0.000 0.870 315 R HN 0.168 nan 8.270 nan 0.000 0.445 316 S N -0.397 115.279 115.700 -0.039 0.000 2.474 316 S HA -0.102 4.372 4.470 0.007 0.000 0.235 316 S C 1.664 176.258 174.600 -0.010 0.000 0.997 316 S CA 1.428 59.622 58.200 -0.011 0.000 0.949 316 S CB -0.055 63.153 63.200 0.013 0.000 0.766 316 S HN 0.656 nan 8.310 nan 0.000 0.517 317 T N 0.544 115.076 114.554 -0.036 0.000 3.051 317 T HA 0.081 4.435 4.350 0.007 0.000 0.269 317 T C 1.473 176.164 174.700 -0.015 0.000 1.127 317 T CA 0.641 62.729 62.100 -0.021 0.000 1.107 317 T CB -0.523 68.310 68.868 -0.058 0.000 0.898 317 T HN 0.327 nan 8.240 nan 0.000 0.517 318 L N 0.484 121.694 121.223 -0.022 0.000 2.395 318 L HA 0.050 4.394 4.340 0.007 0.000 0.218 318 L C 2.712 179.578 176.870 -0.007 0.000 1.130 318 L CA 0.186 55.016 54.840 -0.016 0.000 0.826 318 L CB -0.474 41.572 42.059 -0.020 0.000 0.941 318 L HN 0.181 nan 8.230 nan 0.000 0.451 319 V N -0.092 119.821 119.914 -0.003 0.000 2.261 319 V HA -0.264 3.860 4.120 0.007 0.000 0.246 319 V C 2.487 178.582 176.094 0.002 0.000 1.047 319 V CA 2.578 64.879 62.300 0.001 0.000 1.015 319 V CB -0.767 31.058 31.823 0.005 0.000 0.642 319 V HN 0.680 nan 8.190 nan 0.000 0.446 320 T N -4.347 110.210 114.554 0.006 0.000 2.969 320 T HA 0.091 4.445 4.350 0.007 0.000 0.250 320 T C 0.892 175.596 174.700 0.007 0.000 1.021 320 T CA 0.280 62.383 62.100 0.005 0.000 1.003 320 T CB 0.074 68.946 68.868 0.007 0.000 1.040 320 T HN 0.452 nan 8.240 nan 0.000 0.492 321 Q N 1.332 121.138 119.800 0.010 0.000 2.457 321 Q HA -0.214 4.130 4.340 0.007 0.000 0.283 321 Q C 1.269 177.281 176.000 0.019 0.000 1.234 321 Q CA 0.589 56.399 55.803 0.012 0.000 0.877 321 Q CB -1.914 26.827 28.738 0.005 0.000 1.250 321 Q HN 0.861 nan 8.270 nan 0.000 0.481 322 S N -1.235 114.481 115.700 0.026 0.000 2.425 322 S HA 0.054 4.528 4.470 0.007 0.000 0.225 322 S C 0.892 175.519 174.600 0.046 0.000 1.024 322 S CA 0.014 58.232 58.200 0.030 0.000 0.951 322 S CB 0.149 63.365 63.200 0.027 0.000 0.796 322 S HN 0.427 nan 8.310 nan 0.000 0.498 323 I N 3.038 123.647 120.570 0.063 0.000 2.618 323 I HA 0.063 4.237 4.170 0.007 0.000 0.284 323 I C 1.284 177.450 176.117 0.083 0.000 1.146 323 I CA -0.291 61.063 61.300 0.090 0.000 1.425 323 I CB 1.499 39.582 38.000 0.139 0.000 1.383 323 I HN 0.230 nan 8.210 nan 0.000 0.562 324 V N 1.507 121.472 119.914 0.085 0.000 3.635 324 V HA 0.312 4.436 4.120 0.007 0.000 0.266 324 V C 0.455 176.609 176.094 0.100 0.000 1.316 324 V CA 0.174 62.522 62.300 0.080 0.000 1.060 324 V CB 0.132 31.992 31.823 0.062 0.000 0.820 324 V HN 0.814 nan 8.190 nan 0.000 0.447 325 E N 0.212 120.480 120.200 0.114 0.000 2.244 325 E HA 0.484 4.838 4.350 0.007 0.000 0.260 325 E C -2.102 174.594 176.600 0.161 0.000 0.884 325 E CA -0.816 55.655 56.400 0.119 0.000 0.777 325 E CB 2.026 31.770 29.700 0.073 0.000 1.197 325 E HN 0.336 nan 8.360 nan 0.000 0.416 326 F N 4.767 124.731 119.950 0.024 0.000 2.500 326 F HA 0.464 4.995 4.527 0.008 0.000 0.349 326 F C -1.221 174.581 175.800 0.002 0.000 1.127 326 F CA -0.558 57.450 58.000 0.014 0.000 0.998 326 F CB 0.872 39.886 39.000 0.023 0.000 1.237 326 F HN 0.239 nan 8.300 nan 0.000 0.439 327 K N 4.951 125.150 120.400 -0.335 0.000 2.244 327 K HA 0.807 5.131 4.320 0.007 0.000 0.260 327 K C -0.373 175.997 176.600 -0.382 0.000 0.951 327 K CA -0.682 55.472 56.287 -0.222 0.000 0.826 327 K CB 2.000 34.413 32.500 -0.146 0.000 1.108 327 K HN 0.597 nan 8.250 nan 0.000 0.433 328 A N 2.278 124.976 122.820 -0.203 0.000 2.504 328 A HA 0.087 4.411 4.320 0.007 0.000 0.263 328 A C -0.463 177.059 177.584 -0.104 0.000 0.885 328 A CA -0.381 51.547 52.037 -0.182 0.000 1.086 328 A CB 0.175 19.109 19.000 -0.111 0.000 1.203 328 A HN 0.662 nan 8.150 nan 0.000 0.496 329 D N 0.898 121.239 120.400 -0.097 0.000 2.377 329 D HA 0.159 4.803 4.640 0.007 0.000 0.245 329 D C 0.143 176.380 176.300 -0.104 0.000 1.196 329 D CA 0.572 54.517 54.000 -0.092 0.000 0.962 329 D CB 0.379 41.134 40.800 -0.075 0.000 1.127 329 D HN 0.228 nan 8.370 nan 0.000 0.471 330 N N 0.933 119.575 118.700 -0.098 0.000 2.754 330 N HA -0.169 4.575 4.740 0.007 0.000 0.248 330 N C -0.524 174.902 175.510 -0.140 0.000 1.093 330 N CA 0.397 53.383 53.050 -0.106 0.000 0.699 330 N CB -0.586 37.840 38.487 -0.103 0.000 1.016 330 N HN 0.479 nan 8.380 nan 0.000 0.552 331 Q N 0.209 119.930 119.800 -0.130 0.000 2.382 331 Q HA 0.168 4.512 4.340 0.007 0.000 0.229 331 Q C 1.656 177.569 176.000 -0.146 0.000 1.006 331 Q CA -0.277 55.431 55.803 -0.159 0.000 0.916 331 Q CB 0.830 29.509 28.738 -0.099 0.000 1.235 331 Q HN 0.240 nan 8.270 nan 0.000 0.512 332 R N 1.054 121.448 120.500 -0.176 0.000 2.091 332 R HA -0.149 4.195 4.340 0.007 0.000 0.238 332 R C 0.182 176.482 176.300 0.001 0.000 1.136 332 R CA 1.711 57.773 56.100 -0.065 0.000 0.959 332 R CB 0.039 30.409 30.300 0.116 0.000 0.856 332 R HN 0.555 nan 8.270 nan 0.000 0.437 333 Q N 0.476 120.284 119.800 0.014 0.000 2.441 333 Q HA 0.110 4.453 4.340 0.007 0.000 0.234 333 Q C 0.570 176.560 176.000 -0.016 0.000 1.078 333 Q CA 0.211 56.022 55.803 0.013 0.000 0.907 333 Q CB 1.326 30.081 28.738 0.028 0.000 1.269 333 Q HN 0.438 nan 8.270 nan 0.000 0.502 334 S N 0.408 116.094 115.700 -0.024 0.000 2.395 334 S HA -0.017 4.457 4.470 0.007 0.000 0.225 334 S C 0.989 175.565 174.600 -0.039 0.000 1.027 334 S CA -0.028 58.148 58.200 -0.040 0.000 0.965 334 S CB 0.065 63.241 63.200 -0.040 0.000 0.812 334 S HN 0.341 nan 8.310 nan 0.000 0.482 335 V N 3.680 123.581 119.914 -0.022 0.000 2.425 335 V HA 0.122 4.246 4.120 0.007 0.000 0.276 335 V C 1.305 177.389 176.094 -0.016 0.000 1.017 335 V CA 0.058 62.348 62.300 -0.016 0.000 1.062 335 V CB 0.038 31.860 31.823 -0.003 0.000 0.997 335 V HN 0.452 nan 8.190 nan 0.000 0.476 336 L N 4.348 125.555 121.223 -0.026 0.000 2.072 336 L HA 0.290 4.634 4.340 0.007 0.000 0.205 336 L C 1.297 178.172 176.870 0.009 0.000 1.079 336 L CA 1.168 55.997 54.840 -0.020 0.000 0.752 336 L CB -0.577 41.454 42.059 -0.047 0.000 0.906 336 L HN 0.954 nan 8.230 nan 0.000 0.436 337 G N -0.071 108.741 108.800 0.019 0.000 2.690 337 G HA2 -0.275 3.689 3.960 0.007 0.000 0.686 337 G HA3 -0.275 3.689 3.960 0.007 0.000 0.686 337 G C -0.019 174.908 174.900 0.044 0.000 1.277 337 G CA -0.015 45.102 45.100 0.028 0.000 0.799 337 G HN 0.170 nan 8.290 nan 0.000 0.613 338 N N -0.040 118.684 118.700 0.041 0.000 2.069 338 N HA -0.139 4.605 4.740 0.007 0.000 0.191 338 N C 2.345 177.883 175.510 0.048 0.000 1.031 338 N CA 2.680 55.758 53.050 0.047 0.000 0.852 338 N CB -0.141 38.367 38.487 0.034 0.000 1.018 338 N HN 0.709 nan 8.380 nan 0.000 0.423 339 Q N -0.560 119.262 119.800 0.036 0.000 2.096 339 Q HA -0.110 4.234 4.340 0.007 0.000 0.204 339 Q C 2.078 178.104 176.000 0.042 0.000 0.982 339 Q CA 1.487 57.310 55.803 0.033 0.000 0.850 339 Q CB -0.104 28.648 28.738 0.024 0.000 0.901 339 Q HN 0.266 nan 8.270 nan 0.000 0.422 340 V N 1.378 121.320 119.914 0.047 0.000 2.307 340 V HA -0.236 3.888 4.120 0.007 0.000 0.245 340 V C 2.014 178.170 176.094 0.102 0.000 1.045 340 V CA 1.806 64.139 62.300 0.056 0.000 1.024 340 V CB -0.474 31.372 31.823 0.039 0.000 0.651 340 V HN 0.353 nan 8.190 nan 0.000 0.449 341 E N -0.454 119.828 120.200 0.137 0.000 2.110 341 E HA -0.216 4.137 4.350 0.007 0.000 0.193 341 E C 2.255 178.950 176.600 0.158 0.000 0.988 341 E CA 1.304 57.860 56.400 0.261 0.000 0.804 341 E CB -0.179 29.691 29.700 0.282 0.000 0.745 341 E HN 0.434 nan 8.360 nan 0.000 0.458 342 M N 0.894 120.544 119.600 0.082 0.000 2.175 342 M HA -0.121 4.363 4.480 0.007 0.000 0.264 342 M C 1.941 178.257 176.300 0.027 0.000 1.063 342 M CA 1.099 56.420 55.300 0.035 0.000 1.119 342 M CB -0.815 31.800 32.600 0.025 0.000 1.377 342 M HN 0.055 nan 8.290 nan 0.000 0.415 343 D N 0.641 121.066 120.400 0.041 0.000 2.078 343 D HA -0.124 4.520 4.640 0.007 0.000 0.193 343 D C 2.056 178.373 176.300 0.028 0.000 0.990 343 D CA 1.382 55.398 54.000 0.027 0.000 0.827 343 D CB -0.040 40.777 40.800 0.028 0.000 0.975 343 D HN 0.292 nan 8.370 nan 0.000 0.451 344 M N 0.092 119.737 119.600 0.076 0.000 2.108 344 M HA -0.191 4.293 4.480 0.007 0.000 0.261 344 M C 2.576 178.899 176.300 0.038 0.000 1.066 344 M CA 1.708 57.070 55.300 0.103 0.000 1.107 344 M CB -0.462 32.315 32.600 0.295 0.000 1.356 344 M HN 0.200 nan 8.290 nan 0.000 0.406 345 M N -1.152 118.431 119.600 -0.028 0.000 2.159 345 M HA -0.155 4.329 4.480 0.007 0.000 0.263 345 M C 1.850 178.094 176.300 -0.094 0.000 1.063 345 M CA 1.487 56.693 55.300 -0.157 0.000 1.110 345 M CB -0.488 31.979 32.600 -0.222 0.000 1.374 345 M HN 0.149 nan 8.290 nan 0.000 0.411 346 M N 1.285 120.854 119.600 -0.052 0.000 2.200 346 M HA 0.112 4.596 4.480 0.007 0.000 0.265 346 M C 2.617 178.894 176.300 -0.039 0.000 1.066 346 M CA 1.658 56.933 55.300 -0.042 0.000 1.127 346 M CB -1.557 31.028 32.600 -0.026 0.000 1.379 346 M HN 0.544 nan 8.290 nan 0.000 0.420 347 A N 0.610 123.409 122.820 -0.035 0.000 1.877 347 A HA -0.109 4.215 4.320 0.007 0.000 0.216 347 A C 2.282 179.837 177.584 -0.047 0.000 1.186 347 A CA 1.345 53.358 52.037 -0.040 0.000 0.620 347 A CB -0.819 18.153 19.000 -0.047 0.000 0.822 347 A HN 0.431 nan 8.150 nan 0.000 0.443 348 I N -0.722 119.818 120.570 -0.050 0.000 2.226 348 I HA -0.244 3.930 4.170 0.007 0.000 0.245 348 I C 2.528 178.616 176.117 -0.049 0.000 1.100 348 I CA 1.726 62.997 61.300 -0.049 0.000 1.374 348 I CB -0.328 37.645 38.000 -0.044 0.000 1.057 348 I HN 0.502 nan 8.210 nan 0.000 0.413 349 E N 0.899 121.063 120.200 -0.061 0.000 2.209 349 E HA -0.287 4.067 4.350 0.007 0.000 0.196 349 E C 2.017 178.593 176.600 -0.040 0.000 0.993 349 E CA 1.203 57.568 56.400 -0.058 0.000 0.819 349 E CB 0.071 29.732 29.700 -0.065 0.000 0.745 349 E HN 0.445 nan 8.360 nan 0.000 0.477 350 E N 0.184 120.363 120.200 -0.035 0.000 2.385 350 E HA -0.058 4.296 4.350 0.007 0.000 0.194 350 E C 0.290 176.876 176.600 -0.023 0.000 1.013 350 E CA -0.199 56.185 56.400 -0.027 0.000 0.866 350 E CB 0.219 29.905 29.700 -0.025 0.000 0.832 350 E HN 0.060 nan 8.360 nan 0.000 0.500 351 N N 1.467 120.152 118.700 -0.025 0.000 2.458 351 N HA -0.024 4.720 4.740 0.007 0.000 0.270 351 N C -0.024 175.480 175.510 -0.010 0.000 1.102 351 N CA 0.351 53.390 53.050 -0.018 0.000 0.967 351 N CB 1.194 39.667 38.487 -0.023 0.000 1.078 351 N HN 0.129 nan 8.380 nan 0.000 0.471 352 E N 1.184 121.381 120.200 -0.006 0.000 2.474 352 E HA 0.074 4.428 4.350 0.007 0.000 0.194 352 E C 0.684 177.287 176.600 0.005 0.000 1.041 352 E CA 0.204 56.603 56.400 -0.002 0.000 0.874 352 E CB 0.446 30.144 29.700 -0.004 0.000 0.914 352 E HN 0.516 nan 8.360 nan 0.000 0.498 353 S N 0.497 116.203 115.700 0.010 0.000 2.475 353 S HA 0.136 4.610 4.470 0.007 0.000 0.224 353 S C 0.817 175.438 174.600 0.034 0.000 1.042 353 S CA -0.195 58.016 58.200 0.018 0.000 0.935 353 S CB 0.286 63.497 63.200 0.019 0.000 0.801 353 S HN 0.127 nan 8.310 nan 0.000 0.509 354 L N 2.544 123.789 121.223 0.036 0.000 2.559 354 L HA 0.063 4.406 4.340 0.007 0.000 0.274 354 L C 0.767 177.677 176.870 0.067 0.000 1.205 354 L CA 0.178 55.051 54.840 0.055 0.000 0.907 354 L CB 0.265 42.350 42.059 0.043 0.000 1.153 354 L HN 0.283 nan 8.230 nan 0.000 0.490 355 L N 3.141 124.416 121.223 0.087 0.000 2.609 355 L HA 0.263 4.607 4.340 0.007 0.000 0.230 355 L C 0.606 177.536 176.870 0.100 0.000 1.064 355 L CA 0.094 55.000 54.840 0.110 0.000 0.873 355 L CB 0.216 42.357 42.059 0.136 0.000 1.139 355 L HN 0.550 nan 8.230 nan 0.000 0.490 356 R N 0.099 120.659 120.500 0.099 0.000 2.538 356 R HA 0.594 4.938 4.340 0.007 0.000 0.292 356 R C -1.478 174.900 176.300 0.129 0.000 1.008 356 R CA -0.356 55.802 56.100 0.096 0.000 0.896 356 R CB 3.119 33.467 30.300 0.080 0.000 1.187 356 R HN -0.250 nan 8.270 nan 0.000 0.440 357 V N 1.887 121.884 119.914 0.139 0.000 2.380 357 V HA 0.368 4.492 4.120 0.007 0.000 0.286 357 V C 0.411 176.604 176.094 0.166 0.000 1.015 357 V CA -0.790 61.629 62.300 0.198 0.000 0.834 357 V CB 1.824 33.770 31.823 0.207 0.000 1.009 357 V HN 0.973 nan 8.190 nan 0.000 0.428 358 G N 6.271 115.156 108.800 0.142 0.000 3.064 358 G HA2 0.581 4.545 3.960 0.007 0.000 0.286 358 G HA3 0.581 4.545 3.960 0.007 0.000 0.286 358 G C -0.369 174.550 174.900 0.032 0.000 0.834 358 G CA 0.067 45.203 45.100 0.060 0.000 1.856 358 G HN 0.573 nan 8.290 nan 0.000 0.559 359 I N 0.238 120.808 120.570 0.000 0.000 2.656 359 I HA 0.218 4.392 4.170 0.007 0.000 0.292 359 I C -0.421 175.532 176.117 -0.273 0.000 1.144 359 I CA -0.714 60.475 61.300 -0.185 0.000 1.038 359 I CB 2.627 40.429 38.000 -0.329 0.000 1.244 359 I HN 0.074 nan 8.210 nan 0.000 0.420 360 S N 5.226 120.746 115.700 -0.300 0.000 2.422 360 S HA 0.572 5.046 4.470 0.007 0.000 0.308 360 S C -0.671 173.753 174.600 -0.292 0.000 1.097 360 S CA -0.399 57.692 58.200 -0.182 0.000 1.099 360 S CB 0.247 63.392 63.200 -0.091 0.000 0.976 360 S HN 0.226 nan 8.310 nan 0.000 0.471 361 F N 1.262 121.221 119.950 0.015 0.000 2.422 361 F HA 0.538 5.066 4.527 0.002 0.000 0.333 361 F C 1.090 176.897 175.800 0.013 0.000 1.095 361 F CA -0.821 57.188 58.000 0.014 0.000 1.038 361 F CB 1.287 40.296 39.000 0.015 0.000 1.156 361 F HN 0.660 nan 8.300 nan 0.000 0.483 362 A N 1.215 124.147 122.820 0.188 0.000 2.063 362 A HA 0.065 4.389 4.320 0.007 0.000 0.211 362 A C 1.089 178.739 177.584 0.110 0.000 1.177 362 A CA 0.275 52.379 52.037 0.111 0.000 0.759 362 A CB -0.296 18.744 19.000 0.068 0.000 0.857 362 A HN 0.546 nan 8.150 nan 0.000 0.468 363 S N 0.519 116.303 115.700 0.140 0.000 2.510 363 S HA 0.261 4.735 4.470 0.007 0.000 0.279 363 S C 1.353 175.989 174.600 0.060 0.000 1.284 363 S CA -0.512 57.740 58.200 0.087 0.000 1.059 363 S CB 0.087 63.336 63.200 0.081 0.000 0.901 363 S HN 0.306 nan 8.310 nan 0.000 0.491 364 M N 3.752 123.374 119.600 0.038 0.000 2.080 364 M HA -0.101 4.382 4.480 0.007 0.000 0.260 364 M C 2.089 178.404 176.300 0.024 0.000 1.068 364 M CA 1.758 57.073 55.300 0.026 0.000 1.109 364 M CB -1.561 31.043 32.600 0.006 0.000 1.342 364 M HN 0.896 nan 8.290 nan 0.000 0.405 365 E N -0.097 120.110 120.200 0.012 0.000 2.077 365 E HA -0.156 4.198 4.350 0.007 0.000 0.193 365 E C 1.959 178.541 176.600 -0.029 0.000 0.989 365 E CA 1.364 57.774 56.400 0.017 0.000 0.800 365 E CB 0.112 29.814 29.700 0.004 0.000 0.746 365 E HN 0.444 nan 8.360 nan 0.000 0.452 366 A N 1.349 124.111 122.820 -0.097 0.000 1.873 366 A HA -0.181 4.143 4.320 0.007 0.000 0.215 366 A C 2.145 179.485 177.584 -0.406 0.000 1.186 366 A CA 1.486 53.340 52.037 -0.305 0.000 0.616 366 A CB -0.483 18.302 19.000 -0.358 0.000 0.823 366 A HN 0.181 nan 8.150 nan 0.000 0.442 367 R N -1.490 118.881 120.500 -0.214 0.000 2.096 367 R HA -0.221 4.123 4.340 0.007 0.000 0.240 367 R C 2.309 178.568 176.300 -0.068 0.000 1.139 367 R CA 1.910 57.945 56.100 -0.108 0.000 0.952 367 R CB -0.682 29.643 30.300 0.040 0.000 0.854 367 R HN 0.813 nan 8.270 nan 0.000 0.436 368 H N 0.898 119.906 119.070 -0.103 0.000 2.293 368 H HA -0.018 4.541 4.556 0.005 0.000 0.300 368 H C 2.031 177.303 175.328 -0.092 0.000 1.082 368 H CA 1.769 57.771 56.048 -0.076 0.000 1.308 368 H CB 0.097 29.825 29.762 -0.056 0.000 1.375 368 H HN 0.028 nan 8.280 nan 0.000 0.495 369 R N -0.404 119.961 120.500 -0.224 0.000 2.092 369 R HA -0.066 4.278 4.340 0.007 0.000 0.231 369 R C 2.456 178.604 176.300 -0.253 0.000 1.119 369 R CA 1.221 57.158 56.100 -0.271 0.000 0.970 369 R CB -0.225 29.984 30.300 -0.152 0.000 0.864 369 R HN 0.217 nan 8.270 nan 0.000 0.440 370 V N 1.085 120.838 119.914 -0.269 0.000 2.307 370 V HA -0.261 3.863 4.120 0.007 0.000 0.245 370 V C 2.535 178.543 176.094 -0.144 0.000 1.045 370 V CA 2.169 64.332 62.300 -0.227 0.000 1.024 370 V CB -0.455 31.163 31.823 -0.343 0.000 0.651 370 V HN 0.469 nan 8.190 nan 0.000 0.449 371 S N -0.184 115.433 115.700 -0.140 0.000 2.359 371 S HA -0.266 4.208 4.470 0.007 0.000 0.224 371 S C 1.853 176.382 174.600 -0.119 0.000 1.035 371 S CA 1.593 59.736 58.200 -0.094 0.000 1.018 371 S CB -0.531 62.630 63.200 -0.066 0.000 0.876 371 S HN 0.597 nan 8.310 nan 0.000 0.448 372 E N 2.069 122.143 120.200 -0.210 0.000 2.077 372 E HA -0.044 4.310 4.350 0.007 0.000 0.193 372 E C 2.513 179.045 176.600 -0.113 0.000 0.989 372 E CA 1.314 57.599 56.400 -0.192 0.000 0.800 372 E CB -0.840 28.666 29.700 -0.323 0.000 0.746 372 E HN 0.689 nan 8.360 nan 0.000 0.452 373 A N 1.235 123.987 122.820 -0.114 0.000 1.902 373 A HA -0.124 4.199 4.320 0.007 0.000 0.217 373 A C 2.403 179.972 177.584 -0.026 0.000 1.181 373 A CA 1.050 53.047 52.037 -0.066 0.000 0.623 373 A CB -0.679 18.277 19.000 -0.073 0.000 0.818 373 A HN 0.170 nan 8.150 nan 0.000 0.443 374 L N -0.771 120.439 121.223 -0.022 0.000 2.056 374 L HA -0.151 4.193 4.340 0.007 0.000 0.207 374 L C 2.651 179.549 176.870 0.047 0.000 1.078 374 L CA 1.186 56.038 54.840 0.020 0.000 0.749 374 L CB -0.602 41.468 42.059 0.019 0.000 0.901 374 L HN 0.342 nan 8.230 nan 0.000 0.433 375 E N 0.134 120.341 120.200 0.012 0.000 2.072 375 E HA -0.216 4.138 4.350 0.007 0.000 0.191 375 E C 2.161 178.809 176.600 0.079 0.000 0.985 375 E CA 0.854 57.273 56.400 0.032 0.000 0.801 375 E CB -0.199 29.491 29.700 -0.017 0.000 0.750 375 E HN 0.365 nan 8.360 nan 0.000 0.452 376 R N 0.933 121.453 120.500 0.034 0.000 2.091 376 R HA -0.143 4.201 4.340 0.007 0.000 0.238 376 R C 1.683 178.012 176.300 0.049 0.000 1.136 376 R CA 1.572 57.690 56.100 0.031 0.000 0.959 376 R CB -0.071 30.228 30.300 -0.001 0.000 0.856 376 R HN 0.068 nan 8.270 nan 0.000 0.437 377 N N -0.002 118.730 118.700 0.054 0.000 2.188 377 N HA -0.192 4.552 4.740 0.007 0.000 0.184 377 N C 1.462 177.017 175.510 0.075 0.000 1.018 377 N CA 1.179 54.259 53.050 0.051 0.000 0.858 377 N CB -0.591 37.924 38.487 0.047 0.000 0.989 377 N HN 0.341 nan 8.380 nan 0.000 0.426 378 Y N 1.989 122.287 120.300 -0.003 0.000 2.181 378 Y HA -0.119 4.435 4.550 0.006 0.000 0.288 378 Y C 2.024 177.924 175.900 -0.000 0.000 1.146 378 Y CA 1.419 59.520 58.100 0.001 0.000 1.164 378 Y CB 0.067 38.528 38.460 0.002 0.000 0.982 378 Y HN -0.048 nan 8.280 nan 0.000 0.515 379 E N 0.356 120.651 120.200 0.158 0.000 2.150 379 E HA -0.214 4.140 4.350 0.007 0.000 0.193 379 E C 2.256 178.843 176.600 -0.021 0.000 0.985 379 E CA 1.066 57.508 56.400 0.070 0.000 0.814 379 E CB -0.345 29.409 29.700 0.090 0.000 0.752 379 E HN 0.506 nan 8.360 nan 0.000 0.466 380 R N 0.623 121.112 120.500 -0.018 0.000 2.081 380 R HA -0.101 4.243 4.340 0.007 0.000 0.235 380 R C 2.257 178.516 176.300 -0.068 0.000 1.131 380 R CA 1.203 57.284 56.100 -0.032 0.000 0.960 380 R CB -0.106 30.184 30.300 -0.017 0.000 0.856 380 R HN -0.020 nan 8.270 nan 0.000 0.436 381 V N 0.856 120.702 119.914 -0.115 0.000 2.307 381 V HA -0.201 3.922 4.120 0.007 0.000 0.245 381 V C 2.544 178.528 176.094 -0.183 0.000 1.045 381 V CA 2.078 64.287 62.300 -0.153 0.000 1.024 381 V CB -0.635 31.062 31.823 -0.210 0.000 0.651 381 V HN 0.401 nan 8.190 nan 0.000 0.449 382 R N -0.135 120.209 120.500 -0.260 0.000 2.083 382 R HA -0.156 4.188 4.340 0.007 0.000 0.237 382 R C 2.296 178.537 176.300 -0.099 0.000 1.137 382 R CA 1.769 57.744 56.100 -0.207 0.000 0.951 382 R CB -0.308 29.875 30.300 -0.194 0.000 0.851 382 R HN 0.438 nan 8.270 nan 0.000 0.434 383 L N -0.139 121.042 121.223 -0.070 0.000 2.093 383 L HA -0.136 4.208 4.340 0.007 0.000 0.208 383 L C 2.835 179.681 176.870 -0.039 0.000 1.085 383 L CA 1.303 56.120 54.840 -0.039 0.000 0.755 383 L CB -0.426 41.618 42.059 -0.025 0.000 0.904 383 L HN 0.268 nan 8.230 nan 0.000 0.435 384 R N 0.378 120.849 120.500 -0.048 0.000 2.092 384 R HA -0.128 4.215 4.340 0.007 0.000 0.231 384 R C 2.444 178.720 176.300 -0.039 0.000 1.119 384 R CA 1.138 57.215 56.100 -0.039 0.000 0.970 384 R CB 0.007 30.283 30.300 -0.041 0.000 0.864 384 R HN 0.256 nan 8.270 nan 0.000 0.440 385 R N -0.046 120.422 120.500 -0.053 0.000 2.120 385 R HA -0.060 4.284 4.340 0.007 0.000 0.234 385 R C 1.887 178.168 176.300 -0.032 0.000 1.123 385 R CA 1.059 57.132 56.100 -0.046 0.000 0.975 385 R CB -0.124 30.139 30.300 -0.063 0.000 0.866 385 R HN 0.265 nan 8.270 nan 0.000 0.446 386 L N -0.404 120.800 121.223 -0.031 0.000 2.591 386 L HA 0.186 4.530 4.340 0.007 0.000 0.228 386 L C 0.947 177.807 176.870 -0.015 0.000 1.133 386 L CA 0.351 55.179 54.840 -0.020 0.000 0.880 386 L CB 0.127 42.175 42.059 -0.017 0.000 1.033 386 L HN 0.458 nan 8.230 nan 0.000 0.450 387 G N 0.392 109.182 108.800 -0.017 0.000 2.137 387 G HA2 -0.259 3.705 3.960 0.007 0.000 0.237 387 G HA3 -0.259 3.705 3.960 0.007 0.000 0.237 387 G C 0.249 175.142 174.900 -0.012 0.000 1.002 387 G CA 0.342 45.434 45.100 -0.013 0.000 0.702 387 G HN 0.351 nan 8.290 nan 0.000 0.515 388 K N 0.000 120.391 120.400 -0.015 0.000 2.780 388 K HA 0.000 4.324 4.320 0.007 0.000 0.191 388 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 388 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 388 K HN 0.000 nan 8.250 nan 0.000 0.543