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 2gj9_1_D DATA FIRST_RESID 217 DATA SEQUENCE MKVVIAGRPN AGKSSLLNAL AGREAAIVTD IAGTTRDVLR EHIHIDGMPL DATA SEQUENCE HIIDTAGLRE ASDEVERIGI ERAWQEIEQA DRVLFMVDGT TTDAVDPAEI DATA SEQUENCE WPEFIARLPA KLPITVVRNK ADITGETLGM SEVNGHALIR LSARTGEGVD DATA SEQUENCE VLRNHLKQSM 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 217 M HA 0.000 nan 4.480 nan 0.000 0.227 217 M C 0.000 176.336 176.300 0.060 0.000 1.140 217 M CA 0.000 55.327 55.300 0.045 0.000 0.988 217 M CB 0.000 32.616 32.600 0.026 0.000 1.302 218 K N 1.818 122.224 120.400 0.009 0.000 2.264 218 K HA 0.539 4.859 4.320 0.001 0.000 0.277 218 K C -1.128 175.493 176.600 0.035 0.000 1.067 218 K CA -0.438 55.859 56.287 0.017 0.000 0.900 218 K CB 1.907 34.387 32.500 -0.033 0.000 1.124 218 K HN 0.444 nan 8.250 nan 0.000 0.469 219 V N 5.158 125.103 119.914 0.052 0.000 2.347 219 V HA 0.268 4.388 4.120 0.001 0.000 0.280 219 V C -0.702 175.421 176.094 0.050 0.000 1.021 219 V CA -0.621 61.708 62.300 0.049 0.000 0.847 219 V CB 1.400 33.251 31.823 0.045 0.000 0.990 219 V HN 0.399 nan 8.190 nan 0.000 0.444 220 V N 8.635 128.582 119.914 0.055 0.000 2.350 220 V HA 0.431 4.551 4.120 0.001 0.000 0.276 220 V C 0.287 176.419 176.094 0.064 0.000 1.028 220 V CA -0.438 61.893 62.300 0.051 0.000 0.860 220 V CB 1.453 33.307 31.823 0.051 0.000 0.990 220 V HN 0.761 nan 8.190 nan 0.000 0.453 221 I N 5.038 125.636 120.570 0.047 0.000 2.379 221 I HA 0.548 4.718 4.170 0.001 0.000 0.290 221 I C 0.604 176.748 176.117 0.045 0.000 1.063 221 I CA 0.338 61.669 61.300 0.052 0.000 1.351 221 I CB 0.715 38.730 38.000 0.026 0.000 1.410 221 I HN 0.668 nan 8.210 nan 0.000 0.505 222 A N 4.949 127.826 122.820 0.094 0.000 2.384 222 A HA 1.025 5.345 4.320 0.001 0.000 0.312 222 A C 0.003 177.651 177.584 0.106 0.000 1.113 222 A CA -0.255 51.820 52.037 0.063 0.000 0.779 222 A CB 1.831 20.912 19.000 0.134 0.000 1.307 222 A HN 0.894 nan 8.150 nan 0.000 0.436 223 G N -0.003 108.766 108.800 -0.052 0.000 2.320 223 G HA2 0.412 4.373 3.960 0.001 0.000 0.297 223 G HA3 0.412 4.373 3.960 0.001 0.000 0.297 223 G C -1.148 173.655 174.900 -0.161 0.000 1.344 223 G CA -1.053 44.059 45.100 0.020 0.000 0.851 223 G HN 0.773 nan 8.290 nan 0.000 0.567 224 R N 0.217 120.627 120.500 -0.151 0.000 2.649 224 R HA 0.437 4.778 4.340 0.001 0.000 0.270 224 R C -2.243 173.951 176.300 -0.178 0.000 1.105 224 R CA -1.233 54.714 56.100 -0.254 0.000 1.193 224 R CB 0.435 30.559 30.300 -0.294 0.000 1.120 224 R HN 0.273 nan 8.270 nan 0.000 0.561 225 P HA -0.047 nan 4.420 nan 0.000 0.267 225 P C -0.512 176.725 177.300 -0.105 0.000 1.200 225 P CA 0.217 63.244 63.100 -0.123 0.000 0.772 225 P CB 0.354 31.989 31.700 -0.109 0.000 0.855 226 N N -0.002 118.649 118.700 -0.083 0.000 2.778 226 N HA -0.238 4.502 4.740 0.001 0.000 0.249 226 N C 1.004 176.469 175.510 -0.075 0.000 1.069 226 N CA 1.261 54.269 53.050 -0.071 0.000 0.831 226 N CB -1.674 36.773 38.487 -0.066 0.000 1.142 226 N HN 0.544 nan 8.380 nan 0.000 0.573 227 A N 0.137 122.906 122.820 -0.085 0.000 2.076 227 A HA 0.291 4.612 4.320 0.001 0.000 0.220 227 A C 1.811 179.350 177.584 -0.076 0.000 1.160 227 A CA 2.162 54.145 52.037 -0.090 0.000 0.653 227 A CB -0.413 18.528 19.000 -0.098 0.000 0.801 227 A HN 1.415 nan 8.150 nan 0.000 0.455 228 G N -1.322 107.441 108.800 -0.062 0.000 2.141 228 G HA2 -0.202 3.758 3.960 0.001 0.000 0.195 228 G HA3 -0.202 3.758 3.960 0.001 0.000 0.195 228 G C 0.618 175.493 174.900 -0.042 0.000 1.012 228 G CA 0.536 45.607 45.100 -0.049 0.000 0.696 228 G HN 0.516 nan 8.290 nan 0.000 0.508 229 K N 0.306 120.681 120.400 -0.042 0.000 2.057 229 K HA 0.014 4.335 4.320 0.001 0.000 0.206 229 K C 2.597 179.182 176.600 -0.024 0.000 1.050 229 K CA 1.582 57.851 56.287 -0.030 0.000 0.935 229 K CB -0.179 32.302 32.500 -0.032 0.000 0.715 229 K HN 0.308 nan 8.250 nan 0.000 0.439 230 S N 0.928 116.611 115.700 -0.028 0.000 2.368 230 S HA -0.100 4.370 4.470 0.001 0.000 0.224 230 S C 2.099 176.687 174.600 -0.020 0.000 1.029 230 S CA 1.174 59.360 58.200 -0.023 0.000 0.988 230 S CB -0.173 63.012 63.200 -0.024 0.000 0.838 230 S HN 0.196 nan 8.310 nan 0.000 0.462 231 S N 1.758 117.445 115.700 -0.022 0.000 2.365 231 S HA -0.133 4.337 4.470 0.001 0.000 0.225 231 S C 1.816 176.406 174.600 -0.016 0.000 1.039 231 S CA 1.273 59.461 58.200 -0.020 0.000 1.033 231 S CB -0.518 62.667 63.200 -0.024 0.000 0.887 231 S HN 0.332 nan 8.310 nan 0.000 0.447 232 L N 1.415 122.628 121.223 -0.016 0.000 2.017 232 L HA -0.016 4.325 4.340 0.001 0.000 0.208 232 L C 2.123 178.990 176.870 -0.005 0.000 1.073 232 L CA 1.403 56.238 54.840 -0.009 0.000 0.745 232 L CB -0.790 41.264 42.059 -0.008 0.000 0.894 232 L HN 0.281 nan 8.230 nan 0.000 0.432 233 L N 0.048 121.267 121.223 -0.008 0.000 2.021 233 L HA -0.333 4.007 4.340 0.001 0.000 0.215 233 L C 2.133 178.999 176.870 -0.008 0.000 1.074 233 L CA 2.465 57.300 54.840 -0.008 0.000 0.760 233 L CB -0.896 41.155 42.059 -0.013 0.000 0.889 233 L HN 0.490 nan 8.230 nan 0.000 0.433 234 N N -1.049 117.646 118.700 -0.009 0.000 2.244 234 N HA -0.137 4.603 4.740 0.001 0.000 0.183 234 N C 1.775 177.283 175.510 -0.003 0.000 1.016 234 N CA 0.887 53.933 53.050 -0.007 0.000 0.866 234 N CB -0.249 38.233 38.487 -0.008 0.000 0.980 234 N HN 0.533 nan 8.380 nan 0.000 0.430 235 A N 1.234 124.053 122.820 -0.003 0.000 1.872 235 A HA -0.018 4.302 4.320 0.001 0.000 0.214 235 A C 2.148 179.736 177.584 0.005 0.000 1.187 235 A CA 0.834 52.871 52.037 0.001 0.000 0.614 235 A CB -0.576 18.424 19.000 -0.001 0.000 0.826 235 A HN 0.113 nan 8.150 nan 0.000 0.442 236 L N -0.690 120.536 121.223 0.006 0.000 2.027 236 L HA -0.137 4.203 4.340 0.001 0.000 0.206 236 L C 2.987 179.863 176.870 0.010 0.000 1.074 236 L CA 1.193 56.039 54.840 0.010 0.000 0.745 236 L CB -0.456 41.609 42.059 0.010 0.000 0.898 236 L HN 0.393 nan 8.230 nan 0.000 0.433 237 A N -0.420 122.403 122.820 0.005 0.000 2.066 237 A HA 0.126 4.446 4.320 0.001 0.000 0.218 237 A C 1.820 179.412 177.584 0.012 0.000 1.157 237 A CA 0.935 52.976 52.037 0.006 0.000 0.670 237 A CB -0.738 18.261 19.000 -0.003 0.000 0.804 237 A HN 0.564 nan 8.150 nan 0.000 0.453 238 G N -0.497 108.308 108.800 0.009 0.000 2.176 238 G HA2 -0.285 3.675 3.960 0.001 0.000 0.252 238 G HA3 -0.285 3.675 3.960 0.001 0.000 0.252 238 G C 0.126 175.030 174.900 0.007 0.000 1.024 238 G CA 0.754 45.860 45.100 0.009 0.000 0.755 238 G HN 1.287 nan 8.290 nan 0.000 0.507 239 R N -2.169 118.334 120.500 0.004 0.000 2.764 239 R HA 0.670 5.010 4.340 0.001 0.000 0.270 239 R C -0.707 175.592 176.300 -0.001 0.000 1.014 239 R CA -1.106 54.995 56.100 0.002 0.000 0.904 239 R CB 0.940 31.243 30.300 0.005 0.000 1.236 239 R HN -0.090 nan 8.270 nan 0.000 0.466 240 E N 1.223 121.422 120.200 -0.002 0.000 2.346 240 E HA 0.111 4.461 4.350 0.001 0.000 0.317 240 E C 0.579 177.175 176.600 -0.006 0.000 1.404 240 E CA 0.167 56.564 56.400 -0.005 0.000 1.534 240 E CB 0.863 30.560 29.700 -0.005 0.000 1.309 240 E HN 0.683 nan 8.360 nan 0.000 0.499 241 A N 0.944 123.760 122.820 -0.008 0.000 1.969 241 A HA 0.094 4.414 4.320 0.001 0.000 0.218 241 A C 1.189 178.766 177.584 -0.013 0.000 1.169 241 A CA 1.339 53.370 52.037 -0.011 0.000 0.635 241 A CB 0.296 19.287 19.000 -0.014 0.000 0.810 241 A HN 0.373 nan 8.150 nan 0.000 0.445 242 A N -1.001 121.811 122.820 -0.013 0.000 2.435 242 A HA 0.656 4.977 4.320 0.001 0.000 0.304 242 A C -0.443 177.132 177.584 -0.014 0.000 1.064 242 A CA -0.681 51.347 52.037 -0.015 0.000 0.727 242 A CB 0.656 19.645 19.000 -0.018 0.000 1.284 242 A HN 0.229 nan 8.150 nan 0.000 0.415 243 I N 1.708 122.269 120.570 -0.014 0.000 2.598 243 I HA 0.164 4.334 4.170 0.001 0.000 0.284 243 I C -0.426 175.681 176.117 -0.017 0.000 1.140 243 I CA 0.251 61.542 61.300 -0.014 0.000 1.420 243 I CB 0.796 38.788 38.000 -0.013 0.000 1.387 243 I HN 0.264 nan 8.210 nan 0.000 0.553 244 V N 5.976 125.880 119.914 -0.017 0.000 2.417 244 V HA 0.594 4.715 4.120 0.001 0.000 0.291 244 V C 0.201 176.284 176.094 -0.019 0.000 1.024 244 V CA -0.281 62.007 62.300 -0.020 0.000 0.861 244 V CB 1.687 33.499 31.823 -0.020 0.000 0.985 244 V HN 0.935 nan 8.190 nan 0.000 0.436 245 T N -0.355 114.186 114.554 -0.022 0.000 2.816 245 T HA 0.326 4.677 4.350 0.001 0.000 0.299 245 T C 0.150 174.834 174.700 -0.025 0.000 1.230 245 T CA -0.252 61.836 62.100 -0.021 0.000 1.007 245 T CB 1.938 70.795 68.868 -0.019 0.000 1.289 245 T HN 0.609 nan 8.240 nan 0.000 0.508 246 D N 0.203 120.588 120.400 -0.025 0.000 2.336 246 D HA 0.065 4.706 4.640 0.001 0.000 0.229 246 D C 0.363 176.646 176.300 -0.029 0.000 1.061 246 D CA -0.241 53.742 54.000 -0.028 0.000 0.875 246 D CB -0.362 40.422 40.800 -0.026 0.000 0.904 246 D HN 0.664 nan 8.370 nan 0.000 0.525 247 I N 1.426 121.980 120.570 -0.027 0.000 2.396 247 I HA 0.229 4.400 4.170 0.001 0.000 0.289 247 I C 0.819 176.916 176.117 -0.033 0.000 1.056 247 I CA -0.806 60.477 61.300 -0.027 0.000 1.365 247 I CB 1.153 39.140 38.000 -0.022 0.000 1.407 247 I HN -0.053 nan 8.210 nan 0.000 0.509 248 A N 4.970 127.767 122.820 -0.038 0.000 2.511 248 A HA 0.451 4.772 4.320 0.001 0.000 0.242 248 A C 1.216 178.777 177.584 -0.039 0.000 1.069 248 A CA 0.490 52.499 52.037 -0.045 0.000 0.763 248 A CB -0.130 18.839 19.000 -0.052 0.000 1.001 248 A HN 1.232 nan 8.150 nan 0.000 0.498 249 G N 2.210 110.985 108.800 -0.042 0.000 2.160 249 G HA2 -0.238 3.722 3.960 0.001 0.000 0.244 249 G HA3 -0.238 3.722 3.960 0.001 0.000 0.244 249 G C 0.747 175.631 174.900 -0.027 0.000 1.022 249 G CA 0.821 45.901 45.100 -0.033 0.000 0.741 249 G HN 0.979 nan 8.290 nan 0.000 0.508 250 T N 0.623 115.159 114.554 -0.029 0.000 2.643 250 T HA 0.009 4.359 4.350 0.001 0.000 0.264 250 T C 1.637 176.324 174.700 -0.022 0.000 1.045 250 T CA 1.803 63.889 62.100 -0.024 0.000 1.155 250 T CB -0.164 68.689 68.868 -0.025 0.000 0.863 250 T HN 0.548 nan 8.240 nan 0.000 0.420 251 T N 2.050 116.588 114.554 -0.027 0.000 2.851 251 T HA 0.377 4.727 4.350 0.001 0.000 0.298 251 T C 0.787 175.473 174.700 -0.024 0.000 0.977 251 T CA -0.099 61.986 62.100 -0.025 0.000 1.126 251 T CB 1.549 70.398 68.868 -0.031 0.000 0.916 251 T HN 0.180 nan 8.240 nan 0.000 0.529 252 R N 0.649 121.138 120.500 -0.017 0.000 2.789 252 R HA 0.196 4.537 4.340 0.001 0.000 0.166 252 R C 0.187 176.482 176.300 -0.009 0.000 0.957 252 R CA -0.236 55.857 56.100 -0.012 0.000 1.084 252 R CB 0.108 30.405 30.300 -0.005 0.000 1.312 252 R HN 0.518 nan 8.270 nan 0.000 0.546 253 D N 1.289 121.685 120.400 -0.006 0.000 2.400 253 D HA 0.030 4.671 4.640 0.001 0.000 0.238 253 D C -0.259 176.036 176.300 -0.008 0.000 1.157 253 D CA 0.358 54.357 54.000 -0.003 0.000 0.889 253 D CB 1.163 41.961 40.800 -0.002 0.000 1.199 253 D HN -0.190 nan 8.370 nan 0.000 0.436 254 V N 2.878 122.789 119.914 -0.004 0.000 2.614 254 V HA 0.047 4.167 4.120 0.001 0.000 0.291 254 V C 0.244 176.332 176.094 -0.011 0.000 1.049 254 V CA -0.313 61.983 62.300 -0.007 0.000 1.038 254 V CB 1.052 32.875 31.823 -0.000 0.000 0.980 254 V HN 0.264 nan 8.190 nan 0.000 0.481 255 L N 6.408 127.621 121.223 -0.017 0.000 2.322 255 L HA 0.600 4.940 4.340 0.001 0.000 0.281 255 L C 0.094 176.944 176.870 -0.032 0.000 1.014 255 L CA -0.337 54.489 54.840 -0.024 0.000 0.815 255 L CB 1.629 43.674 42.059 -0.024 0.000 1.247 255 L HN 0.595 nan 8.230 nan 0.000 0.421 256 R N 2.502 122.971 120.500 -0.052 0.000 2.562 256 R HA 0.649 4.989 4.340 0.001 0.000 0.298 256 R C -0.811 175.399 176.300 -0.149 0.000 0.961 256 R CA -0.779 55.270 56.100 -0.085 0.000 0.881 256 R CB 2.445 32.692 30.300 -0.088 0.000 1.159 256 R HN 0.415 nan 8.270 nan 0.000 0.450 257 E N 2.327 122.436 120.200 -0.152 0.000 2.222 257 E HA 0.243 4.593 4.350 0.001 0.000 0.267 257 E C -0.844 175.611 176.600 -0.243 0.000 0.884 257 E CA -0.739 55.553 56.400 -0.180 0.000 0.764 257 E CB 1.925 31.578 29.700 -0.078 0.000 1.169 257 E HN 0.463 nan 8.360 nan 0.000 0.413 258 H N 2.919 121.906 119.070 -0.139 0.000 2.652 258 H HA 0.344 4.901 4.556 0.001 0.000 0.298 258 H C 0.415 175.612 175.328 -0.219 0.000 1.076 258 H CA -0.188 55.690 56.048 -0.284 0.000 1.360 258 H CB 0.473 30.054 29.762 -0.303 0.000 1.421 258 H HN 0.463 nan 8.280 nan 0.000 0.464 259 I N 0.075 120.558 120.570 -0.145 0.000 3.067 259 I HA 0.489 4.659 4.170 0.001 0.000 0.312 259 I C -0.520 175.404 176.117 -0.321 0.000 1.073 259 I CA -0.967 60.265 61.300 -0.114 0.000 1.016 259 I CB 2.686 40.669 38.000 -0.029 0.000 1.227 259 I HN 0.371 nan 8.210 nan 0.000 0.456 260 H N 3.136 122.205 119.070 -0.001 0.000 2.529 260 H HA 0.516 5.072 4.556 0.000 0.000 0.348 260 H C 0.088 175.417 175.328 0.001 0.000 1.079 260 H CA -0.472 55.574 56.048 -0.004 0.000 1.198 260 H CB 3.036 32.792 29.762 -0.010 0.000 1.521 260 H HN 0.638 nan 8.280 nan 0.000 0.514 261 I N 0.415 121.038 120.570 0.088 0.000 2.726 261 I HA -0.036 4.134 4.170 0.001 0.000 0.243 261 I C 0.613 176.762 176.117 0.054 0.000 1.082 261 I CA 0.764 62.098 61.300 0.057 0.000 1.447 261 I CB 0.415 38.432 38.000 0.028 0.000 1.250 261 I HN 0.481 nan 8.210 nan 0.000 0.453 262 D N -0.993 119.436 120.400 0.049 0.000 2.601 262 D HA 0.194 4.834 4.640 0.001 0.000 0.350 262 D C 0.418 176.737 176.300 0.033 0.000 1.386 262 D CA 0.636 54.657 54.000 0.035 0.000 0.929 262 D CB 1.320 42.135 40.800 0.025 0.000 1.456 262 D HN 0.385 nan 8.370 nan 0.000 0.430 263 G N 1.581 110.407 108.800 0.044 0.000 3.698 263 G HA2 0.065 4.026 3.960 0.001 0.000 0.222 263 G HA3 0.065 4.026 3.960 0.001 0.000 0.222 263 G C -0.197 174.728 174.900 0.042 0.000 0.908 263 G CA -0.045 45.078 45.100 0.037 0.000 1.077 263 G HN 0.091 nan 8.290 nan 0.000 0.709 264 M N 1.348 120.982 119.600 0.057 0.000 2.265 264 M HA 0.456 4.936 4.480 0.001 0.000 0.251 264 M C -2.954 173.365 176.300 0.031 0.000 1.005 264 M CA -1.481 53.843 55.300 0.041 0.000 0.998 264 M CB 2.566 35.176 32.600 0.017 0.000 2.070 264 M HN -0.071 nan 8.290 nan 0.000 0.476 265 P HA 0.393 nan 4.420 nan 0.000 0.271 265 P C -1.626 175.587 177.300 -0.146 0.000 1.218 265 P CA -0.226 62.709 63.100 -0.275 0.000 0.780 265 P CB 0.634 32.158 31.700 -0.294 0.000 0.901 266 L N -0.290 120.827 121.223 -0.176 0.000 2.479 266 L HA 0.642 4.983 4.340 0.001 0.000 0.255 266 L C -0.881 175.969 176.870 -0.033 0.000 1.026 266 L CA -1.076 53.759 54.840 -0.009 0.000 0.842 266 L CB 1.159 43.229 42.059 0.018 0.000 1.444 266 L HN 0.169 nan 8.230 nan 0.000 0.409 267 H N 2.018 121.097 119.070 0.015 0.000 2.552 267 H HA 0.639 5.195 4.556 0.000 0.000 0.311 267 H C -0.624 174.691 175.328 -0.022 0.000 1.071 267 H CA -0.428 55.626 56.048 0.009 0.000 1.307 267 H CB 1.552 31.329 29.762 0.025 0.000 1.416 267 H HN 0.660 nan 8.280 nan 0.000 0.464 268 I N 5.217 125.814 120.570 0.045 0.000 2.404 268 I HA 0.372 4.542 4.170 0.001 0.000 0.293 268 I C -1.030 175.092 176.117 0.008 0.000 0.992 268 I CA -0.724 60.591 61.300 0.025 0.000 1.149 268 I CB 0.524 38.528 38.000 0.007 0.000 1.315 268 I HN 0.614 nan 8.210 nan 0.000 0.446 269 I N 6.657 127.237 120.570 0.017 0.000 2.439 269 I HA 0.265 4.435 4.170 0.001 0.000 0.285 269 I C -0.820 175.299 176.117 0.002 0.000 1.021 269 I CA -0.638 60.666 61.300 0.007 0.000 1.091 269 I CB 1.786 39.795 38.000 0.016 0.000 1.242 269 I HN 0.464 nan 8.210 nan 0.000 0.439 270 D N 4.910 125.304 120.400 -0.009 0.000 2.175 270 D HA 0.556 5.196 4.640 0.001 0.000 0.248 270 D C -0.424 175.863 176.300 -0.021 0.000 1.047 270 D CA 0.115 54.107 54.000 -0.014 0.000 0.883 270 D CB 1.537 42.326 40.800 -0.018 0.000 1.180 270 D HN 0.620 nan 8.370 nan 0.000 0.438 271 T N -0.451 114.084 114.554 -0.031 0.000 2.906 271 T HA 0.740 5.090 4.350 0.001 0.000 0.295 271 T C -0.191 174.472 174.700 -0.062 0.000 1.075 271 T CA -1.006 61.066 62.100 -0.046 0.000 1.005 271 T CB 1.227 70.057 68.868 -0.063 0.000 1.136 271 T HN 0.445 nan 8.240 nan 0.000 0.498 272 A N 1.125 123.905 122.820 -0.065 0.000 2.548 272 A HA 0.542 4.862 4.320 0.001 0.000 0.247 272 A C 1.148 178.662 177.584 -0.116 0.000 1.067 272 A CA 0.059 52.052 52.037 -0.074 0.000 0.757 272 A CB -0.951 18.017 19.000 -0.054 0.000 0.996 272 A HN 1.442 nan 8.150 nan 0.000 0.504 273 G N 1.782 110.516 108.800 -0.110 0.000 2.287 273 G HA2 0.348 4.308 3.960 0.001 0.000 0.235 273 G HA3 0.348 4.308 3.960 0.001 0.000 0.235 273 G C -0.013 174.786 174.900 -0.168 0.000 1.258 273 G CA -0.349 44.664 45.100 -0.146 0.000 0.884 273 G HN 0.767 nan 8.290 nan 0.000 0.518 274 L N 2.976 124.058 121.223 -0.236 0.000 2.290 274 L HA 0.649 4.990 4.340 0.001 0.000 0.284 274 L C 0.845 177.613 176.870 -0.171 0.000 1.078 274 L CA -0.456 54.270 54.840 -0.190 0.000 0.815 274 L CB 0.601 42.526 42.059 -0.224 0.000 1.162 274 L HN 0.933 nan 8.230 nan 0.000 0.435 275 R N 1.511 122.003 120.500 -0.014 0.000 2.855 275 R HA 0.385 4.725 4.340 0.001 0.000 0.274 275 R C -1.541 174.815 176.300 0.093 0.000 0.997 275 R CA -1.024 55.064 56.100 -0.020 0.000 0.856 275 R CB 0.967 31.212 30.300 -0.091 0.000 1.378 275 R HN 0.175 nan 8.270 nan 0.000 0.462 276 E N 0.705 120.950 120.200 0.074 0.000 1.986 276 E HA 0.376 4.726 4.350 0.001 0.000 0.264 276 E C -0.643 175.984 176.600 0.046 0.000 1.023 276 E CA -0.341 56.110 56.400 0.084 0.000 0.834 276 E CB 1.443 31.194 29.700 0.085 0.000 1.111 276 E HN 0.582 nan 8.360 nan 0.000 0.417 277 A N 1.868 124.715 122.820 0.046 0.000 2.316 277 A HA 0.300 4.621 4.320 0.001 0.000 0.284 277 A C 1.254 178.855 177.584 0.028 0.000 1.115 277 A CA -0.296 51.756 52.037 0.026 0.000 0.812 277 A CB 0.569 19.582 19.000 0.021 0.000 1.064 277 A HN 0.534 nan 8.150 nan 0.000 0.489 278 S N 0.925 116.636 115.700 0.018 0.000 2.458 278 S HA -0.005 4.465 4.470 0.001 0.000 0.223 278 S C 0.481 175.090 174.600 0.016 0.000 1.019 278 S CA 0.656 58.866 58.200 0.017 0.000 0.937 278 S CB -0.489 62.718 63.200 0.012 0.000 0.788 278 S HN 0.810 nan 8.310 nan 0.000 0.511 279 D N 1.792 122.200 120.400 0.012 0.000 2.401 279 D HA 0.143 4.783 4.640 0.001 0.000 0.254 279 D C 1.125 177.434 176.300 0.015 0.000 1.192 279 D CA 0.006 54.012 54.000 0.010 0.000 0.885 279 D CB 0.767 41.570 40.800 0.005 0.000 1.147 279 D HN 0.058 nan 8.370 nan 0.000 0.478 280 E N 2.708 122.917 120.200 0.015 0.000 2.070 280 E HA -0.170 4.181 4.350 0.001 0.000 0.197 280 E C 1.698 178.310 176.600 0.019 0.000 1.004 280 E CA 1.239 57.650 56.400 0.018 0.000 0.805 280 E CB -0.209 29.500 29.700 0.015 0.000 0.744 280 E HN 0.478 nan 8.360 nan 0.000 0.451 281 V N 0.675 120.597 119.914 0.014 0.000 2.427 281 V HA -0.167 3.954 4.120 0.001 0.000 0.248 281 V C 2.438 178.541 176.094 0.015 0.000 1.051 281 V CA 2.025 64.333 62.300 0.014 0.000 1.048 281 V CB -0.513 31.314 31.823 0.008 0.000 0.666 281 V HN 0.348 nan 8.190 nan 0.000 0.456 282 E N 0.266 120.474 120.200 0.013 0.000 2.072 282 E HA -0.192 4.159 4.350 0.001 0.000 0.190 282 E C 2.491 179.107 176.600 0.026 0.000 0.982 282 E CA 0.797 57.204 56.400 0.011 0.000 0.803 282 E CB -0.013 29.689 29.700 0.003 0.000 0.755 282 E HN 0.468 nan 8.360 nan 0.000 0.453 283 R N 0.226 120.747 120.500 0.035 0.000 2.103 283 R HA -0.164 4.176 4.340 0.001 0.000 0.242 283 R C 2.464 178.803 176.300 0.065 0.000 1.142 283 R CA 1.621 57.755 56.100 0.057 0.000 0.960 283 R CB -0.331 29.999 30.300 0.051 0.000 0.858 283 R HN 0.310 nan 8.270 nan 0.000 0.439 284 I N -0.474 120.124 120.570 0.048 0.000 2.202 284 I HA -0.176 3.995 4.170 0.001 0.000 0.242 284 I C 2.581 178.728 176.117 0.050 0.000 1.091 284 I CA 1.405 62.735 61.300 0.049 0.000 1.368 284 I CB -0.738 37.282 38.000 0.035 0.000 1.058 284 I HN 0.308 nan 8.210 nan 0.000 0.410 285 G N 1.375 110.194 108.800 0.033 0.000 2.469 285 G HA2 -0.248 3.712 3.960 0.001 0.000 0.219 285 G HA3 -0.248 3.712 3.960 0.001 0.000 0.219 285 G C 1.698 176.610 174.900 0.020 0.000 1.150 285 G CA 0.892 46.004 45.100 0.020 0.000 0.763 285 G HN 0.345 nan 8.290 nan 0.000 0.561 286 I N 0.238 120.830 120.570 0.037 0.000 2.252 286 I HA -0.121 4.049 4.170 0.001 0.000 0.245 286 I C 2.754 178.962 176.117 0.153 0.000 1.102 286 I CA 1.213 62.537 61.300 0.040 0.000 1.385 286 I CB -0.261 37.788 38.000 0.081 0.000 1.064 286 I HN 0.233 nan 8.210 nan 0.000 0.414 287 E N 0.693 121.021 120.200 0.214 0.000 2.077 287 E HA -0.202 4.149 4.350 0.001 0.000 0.193 287 E C 2.332 179.058 176.600 0.211 0.000 0.989 287 E CA 1.095 57.660 56.400 0.274 0.000 0.800 287 E CB -0.009 29.792 29.700 0.168 0.000 0.746 287 E HN 0.377 nan 8.360 nan 0.000 0.452 288 R N 0.224 120.795 120.500 0.118 0.000 2.115 288 R HA -0.060 4.280 4.340 0.001 0.000 0.230 288 R C 2.324 178.665 176.300 0.068 0.000 1.111 288 R CA 0.931 57.082 56.100 0.083 0.000 0.976 288 R CB -0.254 30.075 30.300 0.048 0.000 0.870 288 R HN 0.111 nan 8.270 nan 0.000 0.445 289 A N 0.759 123.591 122.820 0.020 0.000 1.877 289 A HA -0.176 4.144 4.320 0.001 0.000 0.216 289 A C 1.788 179.344 177.584 -0.046 0.000 1.186 289 A CA 1.086 53.083 52.037 -0.067 0.000 0.620 289 A CB -0.918 17.967 19.000 -0.191 0.000 0.822 289 A HN 0.434 nan 8.150 nan 0.000 0.443 290 W N -0.010 121.336 121.300 0.076 0.000 2.317 290 W HA -0.265 4.396 4.660 0.001 0.000 0.318 290 W C 2.769 179.315 176.519 0.045 0.000 1.227 290 W CA 1.607 58.996 57.345 0.075 0.000 1.269 290 W CB -0.432 29.066 29.460 0.063 0.000 1.155 290 W HN 0.438 nan 8.180 nan 0.000 0.484 291 Q N -0.003 119.971 119.800 0.290 0.000 2.029 291 Q HA -0.273 4.068 4.340 0.001 0.000 0.209 291 Q C 2.114 178.183 176.000 0.115 0.000 0.999 291 Q CA 1.961 57.860 55.803 0.161 0.000 0.857 291 Q CB -0.523 28.282 28.738 0.112 0.000 0.926 291 Q HN 0.248 nan 8.270 nan 0.000 0.415 292 E N 0.452 120.705 120.200 0.087 0.000 2.085 292 E HA -0.194 4.156 4.350 0.001 0.000 0.194 292 E C 2.070 178.709 176.600 0.066 0.000 0.994 292 E CA 1.060 57.494 56.400 0.056 0.000 0.801 292 E CB -0.329 29.390 29.700 0.032 0.000 0.743 292 E HN 0.457 nan 8.360 nan 0.000 0.453 293 I N 1.330 121.954 120.570 0.090 0.000 2.127 293 I HA -0.293 3.878 4.170 0.001 0.000 0.241 293 I C 2.416 178.592 176.117 0.099 0.000 1.075 293 I CA 1.374 62.737 61.300 0.106 0.000 1.334 293 I CB -0.426 37.666 38.000 0.154 0.000 1.040 293 I HN 0.092 nan 8.210 nan 0.000 0.405 294 E N 0.481 120.757 120.200 0.126 0.000 2.070 294 E HA -0.260 4.090 4.350 0.001 0.000 0.197 294 E C 1.986 178.614 176.600 0.046 0.000 1.004 294 E CA 1.128 57.577 56.400 0.081 0.000 0.805 294 E CB -0.167 29.584 29.700 0.085 0.000 0.744 294 E HN 0.507 nan 8.360 nan 0.000 0.451 295 Q N -0.219 119.609 119.800 0.046 0.000 2.482 295 Q HA 0.141 4.482 4.340 0.001 0.000 0.209 295 Q C 0.316 176.329 176.000 0.020 0.000 0.961 295 Q CA 0.162 55.980 55.803 0.026 0.000 0.945 295 Q CB 0.121 28.871 28.738 0.021 0.000 1.012 295 Q HN 0.120 nan 8.270 nan 0.000 0.515 296 A N 1.230 124.069 122.820 0.031 0.000 2.466 296 A HA 0.017 4.338 4.320 0.001 0.000 0.238 296 A C 0.699 178.297 177.584 0.023 0.000 1.074 296 A CA -0.105 51.950 52.037 0.030 0.000 0.774 296 A CB 0.402 19.430 19.000 0.047 0.000 1.015 296 A HN 0.049 nan 8.150 nan 0.000 0.498 297 D N -0.056 120.356 120.400 0.020 0.000 2.149 297 D HA 0.039 4.679 4.640 0.001 0.000 0.206 297 D C 0.784 177.103 176.300 0.033 0.000 0.967 297 D CA 1.240 55.252 54.000 0.020 0.000 0.848 297 D CB 0.205 41.012 40.800 0.011 0.000 0.998 297 D HN 0.544 nan 8.370 nan 0.000 0.474 298 R N 0.232 120.757 120.500 0.042 0.000 2.628 298 R HA 0.440 4.780 4.340 0.001 0.000 0.288 298 R C -1.578 174.771 176.300 0.080 0.000 0.980 298 R CA -0.548 55.590 56.100 0.064 0.000 0.891 298 R CB 2.386 32.718 30.300 0.054 0.000 1.188 298 R HN -0.176 nan 8.270 nan 0.000 0.450 299 V N 6.603 126.580 119.914 0.105 0.000 2.398 299 V HA 0.449 4.570 4.120 0.001 0.000 0.286 299 V C -0.856 175.337 176.094 0.165 0.000 1.026 299 V CA -0.726 61.653 62.300 0.131 0.000 0.868 299 V CB 1.292 33.203 31.823 0.146 0.000 0.982 299 V HN 0.721 nan 8.190 nan 0.000 0.443 300 L N 8.114 129.430 121.223 0.155 0.000 2.282 300 L HA 0.364 4.705 4.340 0.001 0.000 0.287 300 L C -0.272 176.728 176.870 0.217 0.000 1.075 300 L CA -0.295 54.639 54.840 0.157 0.000 0.839 300 L CB 0.378 42.501 42.059 0.107 0.000 1.219 300 L HN 0.661 nan 8.230 nan 0.000 0.434 301 F N 5.461 125.461 119.950 0.083 0.000 2.438 301 F HA 0.362 4.890 4.527 0.000 0.000 0.360 301 F C 0.093 175.906 175.800 0.022 0.000 1.118 301 F CA -1.201 56.851 58.000 0.088 0.000 1.164 301 F CB 0.893 40.013 39.000 0.200 0.000 1.131 301 F HN 0.420 nan 8.300 nan 0.000 0.527 302 M N 7.506 127.064 119.600 -0.071 0.000 2.188 302 M HA 0.598 5.078 4.480 0.001 0.000 0.357 302 M C -1.763 174.287 176.300 -0.415 0.000 1.204 302 M CA -0.244 54.915 55.300 -0.235 0.000 1.095 302 M CB 0.865 33.413 32.600 -0.086 0.000 1.604 302 M HN 0.337 nan 8.290 nan 0.000 0.464 303 V N 3.993 123.651 119.914 -0.427 0.000 2.540 303 V HA 0.300 4.421 4.120 0.001 0.000 0.302 303 V C -0.565 175.408 176.094 -0.202 0.000 1.035 303 V CA -0.946 61.135 62.300 -0.365 0.000 0.873 303 V CB 1.698 33.266 31.823 -0.425 0.000 0.992 303 V HN 0.790 nan 8.190 nan 0.000 0.428 304 D N 3.492 123.803 120.400 -0.149 0.000 2.346 304 D HA 0.136 4.777 4.640 0.001 0.000 0.260 304 D C 1.352 177.595 176.300 -0.094 0.000 1.252 304 D CA 0.667 54.604 54.000 -0.105 0.000 0.895 304 D CB 1.713 42.460 40.800 -0.089 0.000 1.097 304 D HN 0.688 nan 8.370 nan 0.000 0.489 305 G N 2.693 111.443 108.800 -0.084 0.000 2.470 305 G HA2 -0.253 3.708 3.960 0.001 0.000 0.220 305 G HA3 -0.253 3.708 3.960 0.001 0.000 0.220 305 G C 1.416 176.285 174.900 -0.051 0.000 1.121 305 G CA 1.236 46.295 45.100 -0.069 0.000 0.766 305 G HN 0.612 nan 8.290 nan 0.000 0.553 306 T N -1.504 113.021 114.554 -0.049 0.000 3.072 306 T HA -0.056 4.294 4.350 0.001 0.000 0.266 306 T C 2.138 176.815 174.700 -0.037 0.000 1.127 306 T CA 1.797 63.874 62.100 -0.039 0.000 1.107 306 T CB -0.310 68.536 68.868 -0.037 0.000 0.910 306 T HN 0.314 nan 8.240 nan 0.000 0.513 307 T N -2.084 112.443 114.554 -0.045 0.000 3.060 307 T HA 0.342 4.693 4.350 0.001 0.000 0.249 307 T C 0.576 175.258 174.700 -0.030 0.000 1.079 307 T CA 0.270 62.345 62.100 -0.041 0.000 1.013 307 T CB 0.212 69.048 68.868 -0.053 0.000 0.975 307 T HN 0.462 nan 8.240 nan 0.000 0.518 308 T N -0.078 114.459 114.554 -0.029 0.000 2.775 308 T HA 0.283 4.634 4.350 0.001 0.000 0.320 308 T C -1.874 172.817 174.700 -0.016 0.000 1.597 308 T CA -0.672 61.419 62.100 -0.015 0.000 1.022 308 T CB 1.487 70.352 68.868 -0.006 0.000 1.485 308 T HN 0.001 nan 8.240 nan 0.000 0.494 309 D N 1.791 122.188 120.400 -0.005 0.000 2.755 309 D HA 0.454 5.095 4.640 0.001 0.000 0.257 309 D C 0.158 176.460 176.300 0.004 0.000 1.291 309 D CA -0.106 53.891 54.000 -0.004 0.000 0.836 309 D CB 0.825 41.624 40.800 -0.000 0.000 1.059 309 D HN 0.654 nan 8.370 nan 0.000 0.486 310 A N 0.318 123.141 122.820 0.005 0.000 2.311 310 A HA 0.551 4.871 4.320 0.001 0.000 0.334 310 A C 0.996 178.585 177.584 0.008 0.000 1.139 310 A CA -0.587 51.462 52.037 0.021 0.000 0.830 310 A CB 1.427 20.455 19.000 0.047 0.000 1.234 310 A HN 0.044 nan 8.150 nan 0.000 0.483 311 V N -2.187 117.744 119.914 0.027 0.000 3.431 311 V HA 0.220 4.341 4.120 0.001 0.000 0.255 311 V C 0.346 176.476 176.094 0.060 0.000 1.403 311 V CA 0.408 62.722 62.300 0.023 0.000 1.101 311 V CB -0.424 31.414 31.823 0.024 0.000 0.891 311 V HN 0.712 nan 8.190 nan 0.000 0.446 312 D N 3.403 123.855 120.400 0.086 0.000 2.325 312 D HA 0.237 4.877 4.640 0.001 0.000 0.251 312 D C -1.446 174.951 176.300 0.161 0.000 1.196 312 D CA -1.629 52.444 54.000 0.122 0.000 0.866 312 D CB 2.331 43.197 40.800 0.111 0.000 1.101 312 D HN 0.173 nan 8.370 nan 0.000 0.476 313 P HA -0.097 nan 4.420 nan 0.000 0.220 313 P C 0.920 178.385 177.300 0.276 0.000 1.148 313 P CA 0.645 63.934 63.100 0.315 0.000 0.803 313 P CB 0.266 32.082 31.700 0.192 0.000 0.782 314 A N 0.328 123.247 122.820 0.165 0.000 2.014 314 A HA -0.136 4.184 4.320 0.001 0.000 0.218 314 A C 2.246 179.917 177.584 0.146 0.000 1.163 314 A CA 1.161 53.271 52.037 0.123 0.000 0.652 314 A CB -1.079 17.972 19.000 0.086 0.000 0.808 314 A HN 0.190 nan 8.150 nan 0.000 0.449 315 E N -0.590 119.705 120.200 0.158 0.000 2.385 315 E HA 0.032 4.382 4.350 0.001 0.000 0.194 315 E C 1.529 178.250 176.600 0.201 0.000 1.013 315 E CA 0.216 56.707 56.400 0.152 0.000 0.866 315 E CB -0.031 29.736 29.700 0.113 0.000 0.832 315 E HN 0.695 nan 8.360 nan 0.000 0.500 316 I N -0.436 120.303 120.570 0.281 0.000 2.296 316 I HA -0.071 4.100 4.170 0.001 0.000 0.242 316 I C 0.583 176.989 176.117 0.482 0.000 1.087 316 I CA 0.529 62.038 61.300 0.348 0.000 1.393 316 I CB 0.177 38.408 38.000 0.385 0.000 1.093 316 I HN 0.125 nan 8.210 nan 0.000 0.421 317 W N 3.151 124.626 121.300 0.292 0.000 2.563 317 W HA 0.360 5.020 4.660 0.001 0.000 0.301 317 W C -2.255 174.379 176.519 0.192 0.000 1.006 317 W CA -3.040 54.418 57.345 0.189 0.000 1.382 317 W CB 0.803 30.314 29.460 0.085 0.000 1.262 317 W HN -0.169 nan 8.180 nan 0.000 0.403 318 P HA -0.228 nan 4.420 nan 0.000 0.215 318 P C 0.957 178.109 177.300 -0.247 0.000 1.153 318 P CA 1.918 65.008 63.100 -0.016 0.000 0.853 318 P CB 0.569 32.300 31.700 0.052 0.000 0.788 319 E N -1.093 118.782 120.200 -0.542 0.000 2.153 319 E HA -0.140 4.210 4.350 0.001 0.000 0.194 319 E C 1.724 177.848 176.600 -0.793 0.000 0.988 319 E CA 1.006 57.002 56.400 -0.675 0.000 0.811 319 E CB -0.772 28.566 29.700 -0.603 0.000 0.746 319 E HN 0.369 nan 8.360 nan 0.000 0.466 320 F N -0.389 118.809 119.950 -1.252 0.000 2.437 320 F HA 0.101 4.628 4.527 0.001 0.000 0.288 320 F C 1.454 177.068 175.800 -0.310 0.000 1.085 320 F CA 0.299 57.888 58.000 -0.684 0.000 1.430 320 F CB -0.014 38.594 39.000 -0.653 0.000 1.120 320 F HN -0.112 nan 8.300 nan 0.000 0.556 321 I N 1.923 122.209 120.570 -0.474 0.000 2.361 321 I HA -0.193 3.977 4.170 0.001 0.000 0.251 321 I C 2.731 178.672 176.117 -0.292 0.000 1.133 321 I CA 1.270 62.313 61.300 -0.428 0.000 1.413 321 I CB -2.276 35.606 38.000 -0.197 0.000 1.073 321 I HN 0.335 nan 8.210 nan 0.000 0.424 322 A N 1.312 123.979 122.820 -0.254 0.000 1.940 322 A HA -0.197 4.123 4.320 0.001 0.000 0.219 322 A C 2.466 179.925 177.584 -0.208 0.000 1.176 322 A CA 1.592 53.511 52.037 -0.196 0.000 0.631 322 A CB -0.482 18.406 19.000 -0.186 0.000 0.814 322 A HN 0.408 nan 8.150 nan 0.000 0.446 323 R N -1.235 119.104 120.500 -0.267 0.000 2.254 323 R HA 0.307 4.647 4.340 0.001 0.000 0.195 323 R C -0.239 175.927 176.300 -0.223 0.000 0.957 323 R CA -0.246 55.697 56.100 -0.262 0.000 1.024 323 R CB -0.133 29.948 30.300 -0.366 0.000 0.952 323 R HN 0.370 nan 8.270 nan 0.000 0.484 324 L N 3.806 124.868 121.223 -0.268 0.000 2.410 324 L HA 0.149 4.490 4.340 0.001 0.000 0.273 324 L C -1.833 174.950 176.870 -0.144 0.000 1.152 324 L CA -1.843 52.861 54.840 -0.227 0.000 0.855 324 L CB 0.086 41.926 42.059 -0.366 0.000 1.129 324 L HN -0.131 nan 8.230 nan 0.000 0.463 325 P HA -0.016 nan 4.420 nan 0.000 0.260 325 P C -0.441 176.830 177.300 -0.048 0.000 1.185 325 P CA -0.210 62.853 63.100 -0.061 0.000 0.763 325 P CB 0.516 32.193 31.700 -0.038 0.000 0.776 326 A N 4.595 127.389 122.820 -0.043 0.000 2.526 326 A HA 0.044 4.364 4.320 0.001 0.000 0.267 326 A C 1.064 178.642 177.584 -0.011 0.000 1.095 326 A CA 0.490 52.514 52.037 -0.022 0.000 0.775 326 A CB -0.700 18.286 19.000 -0.024 0.000 1.036 326 A HN 0.680 nan 8.150 nan 0.000 0.510 327 K N -0.228 120.175 120.400 0.005 0.000 3.475 327 K HA -0.122 4.198 4.320 0.001 0.000 0.228 327 K C -0.159 176.453 176.600 0.021 0.000 1.074 327 K CA 0.366 56.659 56.287 0.011 0.000 0.964 327 K CB -1.313 31.188 32.500 0.001 0.000 1.492 327 K HN 0.668 nan 8.250 nan 0.000 0.628 328 L N 4.513 125.747 121.223 0.019 0.000 2.433 328 L HA 0.248 4.588 4.340 0.001 0.000 0.275 328 L C -2.422 174.487 176.870 0.065 0.000 1.128 328 L CA -0.994 53.862 54.840 0.028 0.000 0.875 328 L CB 0.088 42.150 42.059 0.006 0.000 1.171 328 L HN -0.150 nan 8.230 nan 0.000 0.463 329 P HA 0.188 nan 4.420 nan 0.000 0.265 329 P C -0.892 176.495 177.300 0.144 0.000 1.222 329 P CA 0.547 63.718 63.100 0.118 0.000 0.767 329 P CB 0.155 31.910 31.700 0.091 0.000 0.801 330 I N 2.652 123.346 120.570 0.207 0.000 2.378 330 I HA 0.267 4.437 4.170 0.001 0.000 0.291 330 I C 0.254 176.492 176.117 0.201 0.000 0.992 330 I CA -0.328 61.070 61.300 0.164 0.000 1.154 330 I CB 1.825 39.831 38.000 0.011 0.000 1.315 330 I HN 0.117 nan 8.210 nan 0.000 0.448 331 T N 5.637 120.302 114.554 0.184 0.000 2.772 331 T HA 0.346 4.696 4.350 0.001 0.000 0.288 331 T C -0.079 174.677 174.700 0.094 0.000 0.994 331 T CA -0.392 61.798 62.100 0.149 0.000 0.951 331 T CB 1.331 70.333 68.868 0.224 0.000 0.933 331 T HN 0.166 nan 8.240 nan 0.000 0.447 332 V N 4.631 124.568 119.914 0.038 0.000 2.530 332 V HA 0.277 4.397 4.120 0.001 0.000 0.282 332 V C 0.149 176.195 176.094 -0.080 0.000 1.048 332 V CA -0.435 61.847 62.300 -0.030 0.000 0.997 332 V CB 1.340 33.138 31.823 -0.042 0.000 0.987 332 V HN 0.640 nan 8.190 nan 0.000 0.477 333 V N 6.550 126.383 119.914 -0.135 0.000 2.304 333 V HA 0.372 4.492 4.120 0.001 0.000 0.278 333 V C 0.394 176.393 176.094 -0.158 0.000 1.018 333 V CA -0.750 61.483 62.300 -0.112 0.000 0.814 333 V CB 1.121 32.902 31.823 -0.069 0.000 1.021 333 V HN 0.769 nan 8.190 nan 0.000 0.440 334 R N 3.408 123.833 120.500 -0.125 0.000 2.291 334 R HA 0.207 4.547 4.340 0.001 0.000 0.333 334 R C -0.063 176.183 176.300 -0.091 0.000 1.082 334 R CA -0.226 55.803 56.100 -0.118 0.000 0.948 334 R CB 0.250 30.497 30.300 -0.089 0.000 1.009 334 R HN 0.614 nan 8.270 nan 0.000 0.460 335 N N 1.771 120.411 118.700 -0.100 0.000 2.476 335 N HA 0.085 4.826 4.740 0.001 0.000 0.275 335 N C -0.466 175.006 175.510 -0.063 0.000 1.190 335 N CA -0.292 52.713 53.050 -0.075 0.000 0.977 335 N CB 0.650 39.090 38.487 -0.079 0.000 1.200 335 N HN 0.405 nan 8.380 nan 0.000 0.515 336 K N -0.298 120.073 120.400 -0.049 0.000 3.218 336 K HA -0.171 4.150 4.320 0.001 0.000 0.276 336 K C 0.336 176.914 176.600 -0.036 0.000 1.173 336 K CA 0.607 56.870 56.287 -0.041 0.000 0.812 336 K CB -2.130 30.344 32.500 -0.044 0.000 1.275 336 K HN 0.517 nan 8.250 nan 0.000 0.504 337 A N 1.611 124.411 122.820 -0.034 0.000 2.070 337 A HA -0.222 4.098 4.320 0.001 0.000 0.220 337 A C 2.013 179.583 177.584 -0.023 0.000 1.159 337 A CA 1.877 53.897 52.037 -0.029 0.000 0.656 337 A CB -0.291 18.692 19.000 -0.027 0.000 0.800 337 A HN 0.645 nan 8.150 nan 0.000 0.453 338 D N 0.615 121.002 120.400 -0.022 0.000 2.182 338 D HA -0.193 4.447 4.640 0.001 0.000 0.201 338 D C 1.540 177.829 176.300 -0.018 0.000 0.986 338 D CA 1.627 55.616 54.000 -0.018 0.000 0.847 338 D CB -0.465 40.325 40.800 -0.018 0.000 0.942 338 D HN 0.576 nan 8.370 nan 0.000 0.467 339 I N 0.446 121.003 120.570 -0.021 0.000 3.265 339 I HA -0.056 4.114 4.170 0.001 0.000 0.282 339 I C 2.434 178.539 176.117 -0.020 0.000 1.207 339 I CA 1.039 62.327 61.300 -0.020 0.000 1.449 339 I CB -0.070 37.916 38.000 -0.023 0.000 1.121 339 I HN 0.073 nan 8.210 nan 0.000 0.442 340 T N -1.405 113.135 114.554 -0.022 0.000 3.054 340 T HA 0.126 4.477 4.350 0.001 0.000 0.259 340 T C 1.607 176.297 174.700 -0.018 0.000 1.092 340 T CA 0.582 62.669 62.100 -0.021 0.000 1.121 340 T CB -0.157 68.696 68.868 -0.025 0.000 0.912 340 T HN 0.450 nan 8.240 nan 0.000 0.489 341 G N 1.593 110.383 108.800 -0.017 0.000 2.350 341 G HA2 -0.222 3.738 3.960 0.001 0.000 0.298 341 G HA3 -0.222 3.738 3.960 0.001 0.000 0.298 341 G C -0.363 174.528 174.900 -0.015 0.000 1.037 341 G CA 0.223 45.314 45.100 -0.015 0.000 1.074 341 G HN 0.714 nan 8.290 nan 0.000 0.511 342 E N -0.004 120.185 120.200 -0.018 0.000 2.319 342 E HA 0.419 4.770 4.350 0.001 0.000 0.268 342 E C 0.647 177.238 176.600 -0.016 0.000 1.050 342 E CA -0.316 56.073 56.400 -0.017 0.000 0.878 342 E CB 0.636 30.323 29.700 -0.023 0.000 1.066 342 E HN 0.165 nan 8.360 nan 0.000 0.406 343 T N 3.497 118.042 114.554 -0.014 0.000 2.784 343 T HA 0.043 4.394 4.350 0.001 0.000 0.291 343 T C 0.082 174.774 174.700 -0.014 0.000 0.942 343 T CA -0.455 61.638 62.100 -0.012 0.000 1.161 343 T CB -0.067 68.795 68.868 -0.009 0.000 0.885 343 T HN 0.125 nan 8.240 nan 0.000 0.534 344 L N 3.301 124.517 121.223 -0.013 0.000 2.482 344 L HA 0.513 4.853 4.340 0.001 0.000 0.273 344 L C 1.315 178.178 176.870 -0.012 0.000 1.228 344 L CA 1.197 56.029 54.840 -0.013 0.000 0.827 344 L CB -0.532 41.521 42.059 -0.010 0.000 1.099 344 L HN 1.021 nan 8.230 nan 0.000 0.494 345 G N 1.554 110.346 108.800 -0.014 0.000 2.549 345 G HA2 -0.142 3.819 3.960 0.001 0.000 0.404 345 G HA3 -0.142 3.819 3.960 0.001 0.000 0.404 345 G C -0.876 174.010 174.900 -0.024 0.000 1.292 345 G CA -0.225 44.868 45.100 -0.013 0.000 0.935 345 G HN 0.658 nan 8.290 nan 0.000 0.512 346 M N 0.976 120.562 119.600 -0.024 0.000 2.336 346 M HA 0.661 5.141 4.480 0.001 0.000 0.342 346 M C 0.485 176.766 176.300 -0.032 0.000 1.128 346 M CA -0.089 55.185 55.300 -0.043 0.000 1.016 346 M CB 1.618 34.186 32.600 -0.053 0.000 1.665 346 M HN 1.519 nan 8.290 nan 0.000 0.445 347 S N 3.204 118.882 115.700 -0.037 0.000 2.740 347 S HA 0.572 5.042 4.470 0.001 0.000 0.300 347 S C -1.240 173.347 174.600 -0.022 0.000 1.147 347 S CA -0.790 57.398 58.200 -0.021 0.000 0.871 347 S CB 2.016 65.209 63.200 -0.012 0.000 1.173 347 S HN 0.807 nan 8.310 nan 0.000 0.510 348 E N 0.372 120.570 120.200 -0.004 0.000 2.202 348 E HA 0.576 4.926 4.350 0.001 0.000 0.272 348 E C -1.831 174.783 176.600 0.024 0.000 0.951 348 E CA -0.774 55.632 56.400 0.009 0.000 0.813 348 E CB 1.930 31.635 29.700 0.009 0.000 1.151 348 E HN 0.488 nan 8.360 nan 0.000 0.398 349 V N 5.524 125.468 119.914 0.051 0.000 2.488 349 V HA 0.217 4.337 4.120 0.001 0.000 0.293 349 V C -0.180 175.968 176.094 0.088 0.000 1.027 349 V CA -0.470 61.869 62.300 0.065 0.000 0.862 349 V CB 0.607 32.470 31.823 0.068 0.000 1.008 349 V HN 1.014 nan 8.190 nan 0.000 0.428 350 N N 4.948 123.678 118.700 0.050 0.000 2.678 350 N HA -0.254 4.486 4.740 0.001 0.000 0.268 350 N C 1.098 176.599 175.510 -0.016 0.000 1.010 350 N CA 1.024 54.093 53.050 0.033 0.000 0.784 350 N CB -0.518 38.004 38.487 0.058 0.000 0.905 350 N HN 1.395 nan 8.380 nan 0.000 0.552 351 G N -0.780 107.969 108.800 -0.085 0.000 2.493 351 G HA2 -0.236 3.724 3.960 0.001 0.000 0.206 351 G HA3 -0.236 3.724 3.960 0.001 0.000 0.206 351 G C -0.208 174.525 174.900 -0.278 0.000 1.109 351 G CA 0.062 45.008 45.100 -0.256 0.000 0.689 351 G HN 0.579 nan 8.290 nan 0.000 0.516 352 H N 1.378 120.470 119.070 0.037 0.000 2.496 352 H HA 0.697 5.253 4.556 0.001 0.000 0.342 352 H C 0.824 176.162 175.328 0.016 0.000 1.170 352 H CA 0.010 56.083 56.048 0.043 0.000 1.274 352 H CB 1.431 31.230 29.762 0.063 0.000 1.538 352 H HN 0.673 nan 8.280 nan 0.000 0.542 353 A N 1.672 124.568 122.820 0.127 0.000 2.425 353 A HA 0.341 4.662 4.320 0.001 0.000 0.242 353 A C -0.324 177.246 177.584 -0.022 0.000 1.077 353 A CA -0.129 51.897 52.037 -0.019 0.000 0.781 353 A CB 0.048 18.921 19.000 -0.212 0.000 1.020 353 A HN 0.473 nan 8.150 nan 0.000 0.494 354 L N 1.826 123.003 121.223 -0.077 0.000 2.464 354 L HA 0.735 5.075 4.340 0.001 0.000 0.266 354 L C -1.249 175.566 176.870 -0.093 0.000 0.965 354 L CA -0.103 54.701 54.840 -0.060 0.000 0.833 354 L CB 1.587 43.633 42.059 -0.021 0.000 1.296 354 L HN 0.602 nan 8.230 nan 0.000 0.405 355 I N 4.668 125.186 120.570 -0.087 0.000 2.512 355 I HA 0.466 4.636 4.170 0.001 0.000 0.287 355 I C -0.544 175.538 176.117 -0.057 0.000 1.069 355 I CA -0.710 60.545 61.300 -0.075 0.000 1.056 355 I CB 1.977 39.930 38.000 -0.078 0.000 1.229 355 I HN 0.589 nan 8.210 nan 0.000 0.429 356 R N 6.441 126.913 120.500 -0.045 0.000 2.312 356 R HA 0.771 5.111 4.340 0.001 0.000 0.311 356 R C -1.007 175.275 176.300 -0.031 0.000 1.004 356 R CA -0.484 55.591 56.100 -0.041 0.000 0.902 356 R CB 1.271 31.551 30.300 -0.035 0.000 1.073 356 R HN 0.475 nan 8.270 nan 0.000 0.457 357 L N -1.391 119.812 121.223 -0.033 0.000 2.801 357 L HA 0.635 4.976 4.340 0.001 0.000 0.264 357 L C -0.807 176.047 176.870 -0.027 0.000 1.086 357 L CA -0.825 54.000 54.840 -0.024 0.000 0.920 357 L CB 1.806 43.855 42.059 -0.017 0.000 1.529 357 L HN 0.379 nan 8.230 nan 0.000 0.399 358 S N -0.720 114.968 115.700 -0.021 0.000 2.707 358 S HA 0.769 5.240 4.470 0.001 0.000 0.312 358 S C 0.526 175.115 174.600 -0.018 0.000 1.116 358 S CA 0.039 58.226 58.200 -0.022 0.000 1.078 358 S CB 1.277 64.465 63.200 -0.019 0.000 0.997 358 S HN 1.184 nan 8.310 nan 0.000 0.477 359 A N 5.127 127.934 122.820 -0.022 0.000 1.970 359 A HA 0.066 4.387 4.320 0.001 0.000 0.216 359 A C 2.068 179.642 177.584 -0.016 0.000 1.170 359 A CA 0.949 52.975 52.037 -0.018 0.000 0.645 359 A CB -0.414 18.572 19.000 -0.022 0.000 0.816 359 A HN 0.859 nan 8.150 nan 0.000 0.447 360 R N 0.004 120.492 120.500 -0.019 0.000 2.073 360 R HA -0.145 4.195 4.340 0.001 0.000 0.234 360 R C 2.092 178.384 176.300 -0.013 0.000 1.134 360 R CA 2.238 58.328 56.100 -0.017 0.000 0.952 360 R CB -0.363 29.926 30.300 -0.019 0.000 0.850 360 R HN 0.609 nan 8.270 nan 0.000 0.433 361 T N -4.334 110.213 114.554 -0.012 0.000 3.044 361 T HA 0.253 4.603 4.350 0.001 0.000 0.250 361 T C 1.325 176.021 174.700 -0.007 0.000 1.081 361 T CA 0.538 62.633 62.100 -0.009 0.000 1.040 361 T CB 0.851 69.713 68.868 -0.010 0.000 0.962 361 T HN 0.463 nan 8.240 nan 0.000 0.506 362 G N 1.504 110.300 108.800 -0.007 0.000 2.225 362 G HA2 -0.242 3.718 3.960 0.001 0.000 0.254 362 G HA3 -0.242 3.718 3.960 0.001 0.000 0.254 362 G C -0.121 174.777 174.900 -0.002 0.000 0.988 362 G CA -0.001 45.097 45.100 -0.003 0.000 0.625 362 G HN 0.646 nan 8.290 nan 0.000 0.527 363 E N 0.638 120.836 120.200 -0.005 0.000 2.480 363 E HA 0.369 4.720 4.350 0.001 0.000 0.258 363 E C 1.381 177.978 176.600 -0.005 0.000 0.984 363 E CA 0.852 57.249 56.400 -0.004 0.000 0.930 363 E CB 0.319 30.015 29.700 -0.007 0.000 0.936 363 E HN 1.438 nan 8.360 nan 0.000 0.466 364 G N 2.195 110.995 108.800 -0.001 0.000 2.179 364 G HA2 -0.317 3.643 3.960 0.001 0.000 0.260 364 G HA3 -0.317 3.643 3.960 0.001 0.000 0.260 364 G C 0.913 175.816 174.900 0.006 0.000 0.977 364 G CA 0.272 45.372 45.100 -0.000 0.000 0.641 364 G HN 0.442 nan 8.290 nan 0.000 0.533 365 V N 2.099 122.018 119.914 0.007 0.000 2.667 365 V HA -0.086 4.034 4.120 0.001 0.000 0.252 365 V C 2.780 178.887 176.094 0.023 0.000 1.065 365 V CA 2.419 64.728 62.300 0.014 0.000 1.083 365 V CB -0.277 31.552 31.823 0.010 0.000 0.692 365 V HN 0.732 nan 8.190 nan 0.000 0.468 366 D N 0.676 121.088 120.400 0.020 0.000 2.149 366 D HA -0.167 4.474 4.640 0.001 0.000 0.198 366 D C 1.996 178.316 176.300 0.033 0.000 0.990 366 D CA 1.400 55.414 54.000 0.024 0.000 0.839 366 D CB -0.518 40.293 40.800 0.019 0.000 0.948 366 D HN 0.339 nan 8.370 nan 0.000 0.460 367 V N 0.576 120.509 119.914 0.032 0.000 2.490 367 V HA -0.190 3.931 4.120 0.001 0.000 0.250 367 V C 2.544 178.682 176.094 0.073 0.000 1.061 367 V CA 1.199 63.524 62.300 0.041 0.000 1.064 367 V CB -0.520 31.317 31.823 0.023 0.000 0.670 367 V HN 0.174 nan 8.190 nan 0.000 0.461 368 L N 0.334 121.599 121.223 0.069 0.000 2.072 368 L HA -0.075 4.266 4.340 0.001 0.000 0.205 368 L C 2.566 179.504 176.870 0.115 0.000 1.079 368 L CA 1.777 56.682 54.840 0.109 0.000 0.752 368 L CB -0.687 41.418 42.059 0.076 0.000 0.906 368 L HN 0.191 nan 8.230 nan 0.000 0.436 369 R N -0.304 120.237 120.500 0.067 0.000 2.091 369 R HA -0.150 4.190 4.340 0.001 0.000 0.238 369 R C 2.038 178.364 176.300 0.044 0.000 1.136 369 R CA 1.528 57.655 56.100 0.045 0.000 0.959 369 R CB -0.768 29.553 30.300 0.035 0.000 0.856 369 R HN 0.478 nan 8.270 nan 0.000 0.437 370 N N 0.404 119.140 118.700 0.059 0.000 2.149 370 N HA -0.203 4.538 4.740 0.001 0.000 0.188 370 N C 1.770 177.329 175.510 0.082 0.000 1.019 370 N CA 1.584 54.670 53.050 0.061 0.000 0.857 370 N CB -0.302 38.221 38.487 0.061 0.000 0.997 370 N HN 0.445 nan 8.380 nan 0.000 0.426 371 H N 0.513 119.596 119.070 0.021 0.000 2.448 371 H HA 0.209 4.766 4.556 0.001 0.000 0.292 371 H C 2.100 177.445 175.328 0.028 0.000 1.035 371 H CA 0.560 56.623 56.048 0.025 0.000 1.349 371 H CB -0.207 29.570 29.762 0.026 0.000 1.425 371 H HN 0.037 nan 8.280 nan 0.000 0.539 372 L N 0.206 121.317 121.223 -0.186 0.000 2.056 372 L HA -0.128 4.212 4.340 0.001 0.000 0.207 372 L C 2.571 179.362 176.870 -0.131 0.000 1.078 372 L CA 1.332 56.053 54.840 -0.199 0.000 0.749 372 L CB -0.418 41.605 42.059 -0.060 0.000 0.901 372 L HN 0.263 nan 8.230 nan 0.000 0.433 373 K N -0.225 120.138 120.400 -0.061 0.000 1.975 373 K HA -0.298 4.022 4.320 0.001 0.000 0.225 373 K C 2.163 178.737 176.600 -0.043 0.000 1.050 373 K CA 1.939 58.207 56.287 -0.032 0.000 0.992 373 K CB -0.381 32.118 32.500 -0.001 0.000 0.738 373 K HN 0.184 nan 8.250 nan 0.000 0.446 374 Q N 0.944 120.728 119.800 -0.026 0.000 2.082 374 Q HA -0.254 4.087 4.340 0.001 0.000 0.211 374 Q C 2.084 178.062 176.000 -0.036 0.000 1.002 374 Q CA 2.885 58.683 55.803 -0.007 0.000 0.868 374 Q CB -0.482 28.282 28.738 0.042 0.000 0.931 374 Q HN 0.481 nan 8.270 nan 0.000 0.414 375 S N -0.357 115.270 115.700 -0.121 0.000 2.359 375 S HA -0.148 4.322 4.470 0.001 0.000 0.224 375 S C 1.440 175.998 174.600 -0.070 0.000 1.035 375 S CA 1.438 59.562 58.200 -0.128 0.000 1.018 375 S CB -0.270 62.717 63.200 -0.355 0.000 0.876 375 S HN 0.441 nan 8.310 nan 0.000 0.448 376 M N 0.000 119.554 119.600 -0.077 0.000 2.572 376 M HA 0.000 4.480 4.480 0.001 0.000 0.227 376 M CA 0.000 55.278 55.300 -0.037 0.000 0.988 376 M CB 0.000 32.583 32.600 -0.029 0.000 1.302 376 M HN 0.000 nan 8.290 nan 0.000 0.411