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 2gez_1_D DATA FIRST_RESID 193 DATA SEQUENCE TVGCVAVDSH GNLASATSTG GLVNKMVGRI GDTPLIGAGT YANELCAVSA DATA SEQUENCE TGKGEEIIRA TVARDVAALM EFKGLSLKEA ADFVIHERTP KGTVGLIAVS DATA SEQUENCE AAGEIAMPFN TTGMFRACAT EDGYSEIAIW PTT 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 193 T HA 0.000 nan 4.350 nan 0.000 0.228 193 T C 0.000 174.696 174.700 -0.007 0.000 1.109 193 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 193 T CB 0.000 68.871 68.868 0.006 0.000 0.612 194 V N -0.027 119.881 119.914 -0.010 0.000 3.074 194 V HA 1.143 5.282 4.120 0.032 0.000 0.314 194 V C -0.048 176.042 176.094 -0.007 0.000 1.117 194 V CA -0.436 61.855 62.300 -0.014 0.000 1.014 194 V CB 1.818 33.626 31.823 -0.025 0.000 1.057 194 V HN 1.415 nan 8.190 nan 0.000 0.438 195 G N -0.986 107.810 108.800 -0.007 0.000 2.547 195 G HA2 0.621 4.601 3.960 0.032 0.000 0.291 195 G HA3 0.621 4.601 3.960 0.032 0.000 0.291 195 G C -1.619 173.280 174.900 -0.001 0.000 1.471 195 G CA 0.051 45.151 45.100 -0.001 0.000 0.798 195 G HN 1.758 nan 8.290 nan 0.000 0.504 196 C N 0.526 119.827 119.300 0.002 0.000 2.985 196 C HA 0.827 5.306 4.460 0.032 0.000 0.332 196 C C -0.819 174.175 174.990 0.005 0.000 1.164 196 C CA 0.037 59.057 59.018 0.003 0.000 1.347 196 C CB 0.588 28.328 27.740 -0.001 0.000 1.764 196 C HN 1.641 nan 8.230 nan 0.000 0.489 197 V N 2.640 122.559 119.914 0.008 0.000 2.735 197 V HA 1.059 5.198 4.120 0.032 0.000 0.310 197 V C -0.215 175.883 176.094 0.006 0.000 1.061 197 V CA 0.049 62.354 62.300 0.008 0.000 0.913 197 V CB 1.245 33.076 31.823 0.014 0.000 1.005 197 V HN 1.919 nan 8.190 nan 0.000 0.428 198 A N 2.737 125.558 122.820 0.003 0.000 2.594 198 A HA 0.940 5.279 4.320 0.032 0.000 0.295 198 A C -1.270 176.313 177.584 -0.001 0.000 1.071 198 A CA -0.315 51.722 52.037 0.002 0.000 0.685 198 A CB 2.091 21.092 19.000 0.002 0.000 1.285 198 A HN 2.232 nan 8.150 nan 0.000 0.405 199 V N 1.841 121.754 119.914 -0.003 0.000 2.888 199 V HA 0.681 4.820 4.120 0.032 0.000 0.309 199 V C -1.313 174.775 176.094 -0.010 0.000 1.114 199 V CA -0.358 61.939 62.300 -0.005 0.000 0.940 199 V CB 2.040 33.858 31.823 -0.008 0.000 1.021 199 V HN 1.246 nan 8.190 nan 0.000 0.426 200 D N 3.413 123.808 120.400 -0.009 0.000 2.539 200 D HA 0.316 4.975 4.640 0.032 0.000 0.276 200 D C 0.997 177.249 176.300 -0.080 0.000 1.206 200 D CA 0.102 54.084 54.000 -0.030 0.000 1.081 200 D CB 1.095 41.897 40.800 0.003 0.000 1.142 200 D HN 0.308 nan 8.370 nan 0.000 0.595 201 S N -1.725 113.867 115.700 -0.181 0.000 2.442 201 S HA -0.140 4.349 4.470 0.032 0.000 0.236 201 S C 1.103 175.492 174.600 -0.351 0.000 1.007 201 S CA 0.889 58.907 58.200 -0.304 0.000 0.965 201 S CB -0.626 62.296 63.200 -0.464 0.000 0.773 201 S HN 0.476 nan 8.310 nan 0.000 0.504 202 H N -1.063 118.003 119.070 -0.006 0.000 2.551 202 H HA 0.342 4.917 4.556 0.031 0.000 0.271 202 H C 1.612 176.935 175.328 -0.008 0.000 0.984 202 H CA 0.351 56.395 56.048 -0.006 0.000 1.164 202 H CB 0.445 30.203 29.762 -0.006 0.000 1.437 202 H HN 0.406 nan 8.280 nan 0.000 0.550 203 G N 0.615 109.449 108.800 0.057 0.000 2.175 203 G HA2 -0.289 3.691 3.960 0.032 0.000 0.244 203 G HA3 -0.289 3.691 3.960 0.032 0.000 0.244 203 G C -0.198 174.721 174.900 0.032 0.000 0.982 203 G CA -0.336 44.783 45.100 0.033 0.000 0.641 203 G HN 0.308 nan 8.290 nan 0.000 0.527 204 N N 0.728 119.458 118.700 0.051 0.000 2.440 204 N HA 0.366 5.125 4.740 0.032 0.000 0.265 204 N C 0.130 175.646 175.510 0.012 0.000 1.239 204 N CA 0.687 53.756 53.050 0.032 0.000 0.909 204 N CB 0.941 39.457 38.487 0.049 0.000 1.066 204 N HN 0.445 nan 8.380 nan 0.000 0.474 205 L N 1.416 122.637 121.223 -0.003 0.000 2.333 205 L HA 0.818 5.177 4.340 0.032 0.000 0.269 205 L C -0.075 176.782 176.870 -0.022 0.000 1.010 205 L CA -0.674 54.159 54.840 -0.011 0.000 0.818 205 L CB 1.836 43.887 42.059 -0.014 0.000 1.306 205 L HN 0.528 nan 8.230 nan 0.000 0.430 206 A N 1.327 124.136 122.820 -0.019 0.000 2.612 206 A HA 0.793 5.132 4.320 0.032 0.000 0.293 206 A C -1.380 176.193 177.584 -0.018 0.000 1.075 206 A CA -0.455 51.566 52.037 -0.026 0.000 0.680 206 A CB 2.078 21.066 19.000 -0.020 0.000 1.279 206 A HN 0.481 nan 8.150 nan 0.000 0.411 207 S N -0.519 115.168 115.700 -0.022 0.000 2.541 207 S HA 0.855 5.344 4.470 0.032 0.000 0.271 207 S C -0.999 173.596 174.600 -0.007 0.000 1.133 207 S CA 0.264 58.459 58.200 -0.007 0.000 0.876 207 S CB 1.589 64.792 63.200 0.005 0.000 1.105 207 S HN 2.432 nan 8.310 nan 0.000 0.470 208 A N 2.584 125.404 122.820 0.000 0.000 2.486 208 A HA 0.846 5.186 4.320 0.032 0.000 0.300 208 A C -0.783 176.803 177.584 0.004 0.000 1.048 208 A CA -0.637 51.400 52.037 -0.000 0.000 0.696 208 A CB 1.855 20.853 19.000 -0.004 0.000 1.278 208 A HN 0.762 nan 8.150 nan 0.000 0.405 209 T N 0.866 115.423 114.554 0.005 0.000 2.952 209 T HA 0.722 5.091 4.350 0.032 0.000 0.305 209 T C -0.624 174.078 174.700 0.003 0.000 1.064 209 T CA -0.497 61.606 62.100 0.006 0.000 1.008 209 T CB 1.669 70.545 68.868 0.014 0.000 1.078 209 T HN 0.970 nan 8.240 nan 0.000 0.459 210 S N 1.052 116.751 115.700 -0.001 0.000 2.564 210 S HA 0.878 5.367 4.470 0.032 0.000 0.274 210 S C -1.166 173.431 174.600 -0.004 0.000 1.124 210 S CA -0.418 57.781 58.200 -0.003 0.000 0.869 210 S CB 2.102 65.298 63.200 -0.007 0.000 1.105 210 S HN 0.861 nan 8.310 nan 0.000 0.472 211 T N 1.292 115.844 114.554 -0.003 0.000 2.840 211 T HA 0.553 4.922 4.350 0.032 0.000 0.317 211 T C 0.776 175.474 174.700 -0.004 0.000 1.401 211 T CA 0.166 62.264 62.100 -0.003 0.000 1.028 211 T CB 1.013 69.882 68.868 0.002 0.000 1.317 211 T HN 0.775 nan 8.240 nan 0.000 0.495 212 G N 0.269 109.066 108.800 -0.005 0.000 2.777 212 G HA2 0.484 4.464 3.960 0.032 0.000 0.211 212 G HA3 0.484 4.464 3.960 0.032 0.000 0.211 212 G C 1.038 175.938 174.900 0.001 0.000 1.149 212 G CA 0.658 45.756 45.100 -0.003 0.000 0.785 212 G HN 1.569 nan 8.290 nan 0.000 0.536 213 G N -0.486 108.316 108.800 0.003 0.000 2.503 213 G HA2 -0.104 3.875 3.960 0.032 0.000 0.235 213 G HA3 -0.104 3.875 3.960 0.032 0.000 0.235 213 G C -0.743 174.162 174.900 0.008 0.000 1.179 213 G CA -0.176 44.928 45.100 0.006 0.000 0.944 213 G HN 0.534 nan 8.290 nan 0.000 0.580 214 L N 0.407 121.636 121.223 0.009 0.000 2.331 214 L HA 0.668 5.027 4.340 0.032 0.000 0.275 214 L C 0.836 177.711 176.870 0.009 0.000 1.022 214 L CA -0.687 54.159 54.840 0.011 0.000 0.812 214 L CB 1.756 43.822 42.059 0.012 0.000 1.257 214 L HN 0.631 nan 8.230 nan 0.000 0.435 215 V N 4.308 124.229 119.914 0.011 0.000 2.479 215 V HA 0.152 4.292 4.120 0.032 0.000 0.281 215 V C 0.899 176.999 176.094 0.010 0.000 1.031 215 V CA 0.289 62.595 62.300 0.010 0.000 1.038 215 V CB 0.119 31.949 31.823 0.012 0.000 0.981 215 V HN 0.945 nan 8.190 nan 0.000 0.478 216 N N 1.761 120.466 118.700 0.008 0.000 3.003 216 N HA -0.169 4.590 4.740 0.032 0.000 0.237 216 N C 0.392 175.906 175.510 0.007 0.000 0.969 216 N CA 1.318 54.373 53.050 0.007 0.000 0.941 216 N CB -0.982 37.510 38.487 0.008 0.000 1.098 216 N HN 0.945 nan 8.380 nan 0.000 0.563 217 K N 0.366 120.770 120.400 0.007 0.000 2.518 217 K HA 0.062 4.402 4.320 0.032 0.000 0.276 217 K C 0.521 177.124 176.600 0.006 0.000 0.974 217 K CA 0.062 56.353 56.287 0.007 0.000 0.986 217 K CB 0.390 32.894 32.500 0.007 0.000 0.901 217 K HN 0.218 nan 8.250 nan 0.000 0.497 218 M N 2.123 121.727 119.600 0.006 0.000 2.250 218 M HA -0.018 4.481 4.480 0.032 0.000 0.325 218 M C 0.080 176.383 176.300 0.005 0.000 1.084 218 M CA -0.652 54.652 55.300 0.005 0.000 1.161 218 M CB 0.684 33.288 32.600 0.005 0.000 1.481 218 M HN 0.556 nan 8.290 nan 0.000 0.449 219 V N 0.557 120.474 119.914 0.004 0.000 2.585 219 V HA 0.514 4.653 4.120 0.032 0.000 0.296 219 V C 0.992 177.088 176.094 0.004 0.000 1.035 219 V CA 0.214 62.516 62.300 0.004 0.000 1.084 219 V CB -0.082 31.743 31.823 0.003 0.000 0.953 219 V HN 1.162 nan 8.190 nan 0.000 0.483 220 G N 2.730 111.532 108.800 0.004 0.000 2.176 220 G HA2 -0.217 3.762 3.960 0.032 0.000 0.232 220 G HA3 -0.217 3.762 3.960 0.032 0.000 0.232 220 G C 0.477 175.380 174.900 0.005 0.000 0.986 220 G CA 0.155 45.258 45.100 0.004 0.000 0.643 220 G HN 1.056 nan 8.290 nan 0.000 0.522 221 R N 1.234 121.737 120.500 0.006 0.000 2.347 221 R HA 0.416 4.775 4.340 0.032 0.000 0.304 221 R C 0.001 176.305 176.300 0.007 0.000 1.072 221 R CA -0.284 55.820 56.100 0.006 0.000 0.980 221 R CB -0.043 30.261 30.300 0.007 0.000 0.986 221 R HN 0.245 nan 8.270 nan 0.000 0.448 222 I N 4.106 124.681 120.570 0.008 0.000 2.359 222 I HA 0.307 4.496 4.170 0.032 0.000 0.294 222 I C 1.120 177.243 176.117 0.010 0.000 0.987 222 I CA -0.445 60.860 61.300 0.009 0.000 1.225 222 I CB 1.078 39.084 38.000 0.010 0.000 1.366 222 I HN 0.693 nan 8.210 nan 0.000 0.466 223 G N 4.512 113.319 108.800 0.011 0.000 2.782 223 G HA2 0.177 4.156 3.960 0.032 0.000 0.201 223 G HA3 0.177 4.156 3.960 0.032 0.000 0.201 223 G C 0.664 175.573 174.900 0.014 0.000 1.374 223 G CA -0.099 45.008 45.100 0.012 0.000 1.039 223 G HN 0.688 nan 8.290 nan 0.000 0.576 224 D N -1.278 119.131 120.400 0.015 0.000 2.249 224 D HA -0.076 4.583 4.640 0.032 0.000 0.205 224 D C 1.922 178.236 176.300 0.022 0.000 0.962 224 D CA 1.414 55.426 54.000 0.019 0.000 0.860 224 D CB -0.501 40.309 40.800 0.018 0.000 0.955 224 D HN 0.257 nan 8.370 nan 0.000 0.505 225 T N 2.009 116.574 114.554 0.018 0.000 2.635 225 T HA -0.087 4.282 4.350 0.032 0.000 0.267 225 T C -0.731 173.981 174.700 0.020 0.000 1.040 225 T CA 1.987 64.098 62.100 0.018 0.000 1.156 225 T CB -1.058 67.817 68.868 0.012 0.000 0.863 225 T HN 0.312 nan 8.240 nan 0.000 0.430 226 P HA 0.164 nan 4.420 nan 0.000 0.241 226 P C -0.000 177.315 177.300 0.025 0.000 1.191 226 P CA 0.391 63.502 63.100 0.018 0.000 0.771 226 P CB -0.210 31.499 31.700 0.014 0.000 0.929 227 L N 0.907 122.148 121.223 0.030 0.000 2.305 227 L HA 0.288 4.647 4.340 0.032 0.000 0.281 227 L C 0.772 177.678 176.870 0.060 0.000 1.085 227 L CA -1.011 53.852 54.840 0.039 0.000 0.813 227 L CB 0.766 42.846 42.059 0.035 0.000 1.157 227 L HN -0.184 nan 8.230 nan 0.000 0.436 228 I N 2.860 123.475 120.570 0.076 0.000 2.416 228 I HA 0.198 4.387 4.170 0.032 0.000 0.288 228 I C 1.250 177.473 176.117 0.177 0.000 1.051 228 I CA 0.683 62.060 61.300 0.128 0.000 1.375 228 I CB 0.606 38.673 38.000 0.111 0.000 1.407 228 I HN 0.980 nan 8.210 nan 0.000 0.516 229 G N 4.939 113.897 108.800 0.263 0.000 2.284 229 G HA2 -0.279 3.700 3.960 0.032 0.000 0.230 229 G HA3 -0.279 3.700 3.960 0.032 0.000 0.230 229 G C 0.858 175.769 174.900 0.018 0.000 1.021 229 G CA 0.647 45.804 45.100 0.095 0.000 0.619 229 G HN 0.751 nan 8.290 nan 0.000 0.510 230 A N 0.145 122.996 122.820 0.050 0.000 1.972 230 A HA 0.625 4.964 4.320 0.032 0.000 0.219 230 A C 2.541 180.148 177.584 0.037 0.000 1.467 230 A CA 1.871 53.925 52.037 0.029 0.000 0.631 230 A CB -0.881 18.136 19.000 0.028 0.000 1.143 230 A HN 1.493 nan 8.150 nan 0.000 0.502 231 G N -1.963 106.865 108.800 0.047 0.000 2.595 231 G HA2 0.369 4.349 3.960 0.032 0.000 0.213 231 G HA3 0.369 4.349 3.960 0.032 0.000 0.213 231 G C 0.333 175.267 174.900 0.058 0.000 1.141 231 G CA 1.131 46.257 45.100 0.043 0.000 0.806 231 G HN 0.453 nan 8.290 nan 0.000 0.530 232 T N -0.492 114.112 114.554 0.083 0.000 2.928 232 T HA 0.559 4.928 4.350 0.032 0.000 0.296 232 T C -2.086 172.722 174.700 0.179 0.000 1.000 232 T CA -0.282 61.874 62.100 0.094 0.000 0.989 232 T CB 2.166 71.065 68.868 0.052 0.000 1.005 232 T HN 0.136 nan 8.240 nan 0.000 0.442 233 Y N 1.292 121.592 120.300 -0.001 0.000 2.558 233 Y HA 0.655 5.211 4.550 0.011 0.000 0.333 233 Y C -1.494 174.402 175.900 -0.007 0.000 1.125 233 Y CA -0.636 57.462 58.100 -0.003 0.000 1.039 233 Y CB 1.462 39.919 38.460 -0.004 0.000 1.331 233 Y HN 0.892 nan 8.280 nan 0.000 0.456 234 A N 4.173 126.721 122.820 -0.453 0.000 2.606 234 A HA 0.767 5.106 4.320 0.032 0.000 0.293 234 A C -1.834 175.539 177.584 -0.351 0.000 1.082 234 A CA -0.674 51.222 52.037 -0.236 0.000 0.685 234 A CB 2.078 20.994 19.000 -0.141 0.000 1.284 234 A HN 0.843 nan 8.150 nan 0.000 0.408 235 N N -1.308 117.312 118.700 -0.133 0.000 3.277 235 N HA 0.168 4.928 4.740 0.032 0.000 0.278 235 N C -0.118 175.372 175.510 -0.033 0.000 1.544 235 N CA -0.595 52.414 53.050 -0.070 0.000 0.869 235 N CB 1.049 39.571 38.487 0.059 0.000 1.584 235 N HN 0.599 nan 8.380 nan 0.000 0.564 236 E N 0.390 120.581 120.200 -0.015 0.000 2.110 236 E HA -0.102 4.268 4.350 0.032 0.000 0.193 236 E C 1.354 177.951 176.600 -0.006 0.000 0.988 236 E CA 1.464 57.858 56.400 -0.009 0.000 0.804 236 E CB 0.102 29.799 29.700 -0.006 0.000 0.745 236 E HN 0.408 nan 8.360 nan 0.000 0.458 237 L N -0.960 120.260 121.223 -0.005 0.000 2.470 237 L HA 0.099 4.459 4.340 0.032 0.000 0.219 237 L C 1.094 177.963 176.870 -0.001 0.000 1.071 237 L CA 0.276 55.111 54.840 -0.010 0.000 0.850 237 L CB 0.462 42.504 42.059 -0.028 0.000 1.040 237 L HN 0.164 nan 8.230 nan 0.000 0.475 238 C N -3.019 116.290 119.300 0.016 0.000 3.259 238 C HA 0.892 5.371 4.460 0.032 0.000 0.344 238 C C -1.020 173.994 174.990 0.041 0.000 1.401 238 C CA -0.934 58.099 59.018 0.025 0.000 1.219 238 C CB 0.977 28.734 27.740 0.028 0.000 1.521 238 C HN 0.197 nan 8.230 nan 0.000 0.455 239 A N 0.554 123.397 122.820 0.038 0.000 2.414 239 A HA 0.920 5.259 4.320 0.032 0.000 0.306 239 A C -1.192 176.426 177.584 0.058 0.000 1.054 239 A CA -0.490 51.573 52.037 0.043 0.000 0.724 239 A CB 1.514 20.520 19.000 0.011 0.000 1.267 239 A HN 1.837 nan 8.150 nan 0.000 0.418 240 V N 0.709 120.673 119.914 0.084 0.000 2.789 240 V HA 0.797 4.937 4.120 0.032 0.000 0.311 240 V C -0.112 176.021 176.094 0.065 0.000 1.073 240 V CA -0.520 61.823 62.300 0.073 0.000 0.921 240 V CB 2.147 34.019 31.823 0.082 0.000 1.009 240 V HN 1.006 nan 8.190 nan 0.000 0.426 241 S N 2.275 118.002 115.700 0.044 0.000 2.647 241 S HA 0.845 5.334 4.470 0.032 0.000 0.300 241 S C -0.369 174.249 174.600 0.030 0.000 1.129 241 S CA 0.099 58.321 58.200 0.036 0.000 1.029 241 S CB 1.311 64.525 63.200 0.024 0.000 1.007 241 S HN 1.290 nan 8.310 nan 0.000 0.484 242 A N 2.911 125.749 122.820 0.030 0.000 2.269 242 A HA 0.938 5.278 4.320 0.032 0.000 0.327 242 A C 0.158 177.753 177.584 0.018 0.000 1.112 242 A CA -0.637 51.414 52.037 0.023 0.000 0.865 242 A CB 1.513 20.527 19.000 0.022 0.000 1.227 242 A HN 0.929 nan 8.150 nan 0.000 0.498 243 T N -1.613 112.950 114.554 0.016 0.000 2.942 243 T HA 0.664 5.033 4.350 0.032 0.000 0.327 243 T C -0.041 174.670 174.700 0.018 0.000 1.360 243 T CA 0.989 63.097 62.100 0.014 0.000 1.055 243 T CB 1.019 69.891 68.868 0.006 0.000 1.261 243 T HN 2.627 nan 8.240 nan 0.000 0.485 244 G N 3.134 111.946 108.800 0.019 0.000 2.181 244 G HA2 0.105 4.084 3.960 0.032 0.000 0.098 244 G HA3 0.105 4.084 3.960 0.032 0.000 0.098 244 G C -1.259 173.654 174.900 0.021 0.000 1.237 244 G CA -0.633 44.481 45.100 0.023 0.000 1.238 244 G HN 0.760 nan 8.290 nan 0.000 0.468 245 K N 2.727 123.139 120.400 0.021 0.000 2.220 245 K HA 0.368 4.707 4.320 0.032 0.000 0.283 245 K C 1.763 178.371 176.600 0.014 0.000 1.098 245 K CA 0.702 56.999 56.287 0.017 0.000 0.928 245 K CB 0.275 32.785 32.500 0.017 0.000 1.214 245 K HN 0.767 nan 8.250 nan 0.000 0.442 246 G N 3.696 112.504 108.800 0.014 0.000 2.681 246 G HA2 -0.350 3.629 3.960 0.032 0.000 0.220 246 G HA3 -0.350 3.629 3.960 0.032 0.000 0.220 246 G C 1.181 176.088 174.900 0.012 0.000 1.210 246 G CA 0.965 46.073 45.100 0.013 0.000 0.783 246 G HN 0.591 nan 8.290 nan 0.000 0.609 247 E N 0.445 120.652 120.200 0.011 0.000 2.097 247 E HA -0.098 4.272 4.350 0.032 0.000 0.196 247 E C 2.563 179.168 176.600 0.008 0.000 1.000 247 E CA 1.296 57.702 56.400 0.009 0.000 0.804 247 E CB -0.150 29.556 29.700 0.009 0.000 0.740 247 E HN 0.384 nan 8.360 nan 0.000 0.454 248 E N -0.107 120.098 120.200 0.008 0.000 2.204 248 E HA -0.119 4.250 4.350 0.032 0.000 0.195 248 E C 2.113 178.715 176.600 0.003 0.000 0.990 248 E CA 0.655 57.058 56.400 0.004 0.000 0.821 248 E CB -0.143 29.559 29.700 0.004 0.000 0.750 248 E HN 0.385 nan 8.360 nan 0.000 0.477 249 I N 0.327 120.901 120.570 0.006 0.000 2.286 249 I HA -0.189 4.000 4.170 0.032 0.000 0.245 249 I C 2.288 178.409 176.117 0.007 0.000 1.104 249 I CA 0.575 61.880 61.300 0.007 0.000 1.397 249 I CB -0.169 37.837 38.000 0.011 0.000 1.072 249 I HN 0.003 nan 8.210 nan 0.000 0.417 250 I N 0.381 120.957 120.570 0.010 0.000 2.163 250 I HA -0.333 3.856 4.170 0.032 0.000 0.243 250 I C 2.785 178.907 176.117 0.008 0.000 1.085 250 I CA 1.458 62.764 61.300 0.011 0.000 1.347 250 I CB -0.412 37.596 38.000 0.012 0.000 1.044 250 I HN 0.161 nan 8.210 nan 0.000 0.408 251 R N 0.745 121.249 120.500 0.006 0.000 2.091 251 R HA -0.167 4.193 4.340 0.032 0.000 0.238 251 R C 1.963 178.266 176.300 0.005 0.000 1.136 251 R CA 1.756 57.859 56.100 0.006 0.000 0.959 251 R CB -0.173 30.129 30.300 0.004 0.000 0.856 251 R HN 0.402 nan 8.270 nan 0.000 0.437 252 A N 0.019 122.840 122.820 0.003 0.000 2.308 252 A HA 0.062 4.401 4.320 0.032 0.000 0.217 252 A C 0.296 177.880 177.584 0.001 0.000 1.216 252 A CA 0.625 52.664 52.037 0.003 0.000 0.864 252 A CB -0.099 18.899 19.000 -0.003 0.000 0.902 252 A HN 0.487 nan 8.150 nan 0.000 0.499 253 T N -2.609 111.944 114.554 -0.002 0.000 3.549 253 T HA -0.184 4.185 4.350 0.032 0.000 0.398 253 T C 0.895 175.577 174.700 -0.029 0.000 0.766 253 T CA 0.500 62.592 62.100 -0.013 0.000 2.007 253 T CB -2.817 66.040 68.868 -0.018 0.000 1.727 253 T HN 0.451 nan 8.240 nan 0.000 0.693 254 V N 1.165 121.069 119.914 -0.015 0.000 2.237 254 V HA -0.144 3.996 4.120 0.032 0.000 0.245 254 V C 3.086 179.162 176.094 -0.030 0.000 1.046 254 V CA 2.488 64.780 62.300 -0.013 0.000 1.007 254 V CB -1.420 30.402 31.823 -0.002 0.000 0.638 254 V HN 1.015 nan 8.190 nan 0.000 0.445 255 A N -0.698 122.108 122.820 -0.024 0.000 1.972 255 A HA -0.207 4.132 4.320 0.032 0.000 0.219 255 A C 2.403 179.888 177.584 -0.166 0.000 1.169 255 A CA 1.653 53.682 52.037 -0.013 0.000 0.635 255 A CB -0.475 18.572 19.000 0.078 0.000 0.810 255 A HN 0.369 nan 8.150 nan 0.000 0.446 256 R N -0.271 120.047 120.500 -0.304 0.000 2.080 256 R HA -0.075 4.284 4.340 0.032 0.000 0.222 256 R C 1.286 177.384 176.300 -0.336 0.000 1.107 256 R CA 1.467 57.192 56.100 -0.626 0.000 0.980 256 R CB -0.554 29.386 30.300 -0.601 0.000 0.879 256 R HN 0.460 nan 8.270 nan 0.000 0.439 257 D N 0.127 120.432 120.400 -0.158 0.000 2.133 257 D HA -0.152 4.507 4.640 0.032 0.000 0.195 257 D C 1.917 178.178 176.300 -0.064 0.000 0.997 257 D CA 1.180 55.142 54.000 -0.063 0.000 0.840 257 D CB -0.000 40.807 40.800 0.012 0.000 0.947 257 D HN -0.021 nan 8.370 nan 0.000 0.452 258 V N 0.913 120.788 119.914 -0.065 0.000 2.233 258 V HA -0.297 3.842 4.120 0.032 0.000 0.247 258 V C 2.461 178.506 176.094 -0.083 0.000 1.050 258 V CA 2.029 64.305 62.300 -0.041 0.000 1.010 258 V CB -0.964 30.850 31.823 -0.014 0.000 0.637 258 V HN 0.260 nan 8.190 nan 0.000 0.444 259 A N -0.234 122.516 122.820 -0.117 0.000 1.948 259 A HA -0.187 4.152 4.320 0.032 0.000 0.220 259 A C 2.362 179.791 177.584 -0.258 0.000 1.177 259 A CA 2.457 54.416 52.037 -0.130 0.000 0.636 259 A CB -0.779 18.178 19.000 -0.073 0.000 0.815 259 A HN 0.630 nan 8.150 nan 0.000 0.449 260 A N -0.618 122.032 122.820 -0.283 0.000 1.897 260 A HA 0.101 4.440 4.320 0.032 0.000 0.215 260 A C 2.139 179.569 177.584 -0.256 0.000 1.181 260 A CA 1.280 53.081 52.037 -0.394 0.000 0.620 260 A CB -0.517 18.428 19.000 -0.091 0.000 0.821 260 A HN 0.445 nan 8.150 nan 0.000 0.443 261 L N -0.871 120.281 121.223 -0.118 0.000 2.046 261 L HA -0.232 4.127 4.340 0.032 0.000 0.208 261 L C 2.868 179.673 176.870 -0.109 0.000 1.077 261 L CA 1.589 56.376 54.840 -0.089 0.000 0.747 261 L CB -0.534 41.465 42.059 -0.099 0.000 0.896 261 L HN 0.416 nan 8.230 nan 0.000 0.432 262 M N -0.725 118.800 119.600 -0.125 0.000 2.084 262 M HA -0.280 4.220 4.480 0.032 0.000 0.259 262 M C 2.362 178.582 176.300 -0.134 0.000 1.072 262 M CA 2.060 57.294 55.300 -0.110 0.000 1.107 262 M CB -0.605 31.939 32.600 -0.094 0.000 1.299 262 M HN 0.223 nan 8.290 nan 0.000 0.413 263 E N 0.192 120.240 120.200 -0.253 0.000 2.051 263 E HA -0.159 4.210 4.350 0.032 0.000 0.192 263 E C 1.812 178.352 176.600 -0.101 0.000 0.991 263 E CA 1.444 57.685 56.400 -0.265 0.000 0.799 263 E CB -0.050 29.345 29.700 -0.509 0.000 0.748 263 E HN 0.523 nan 8.360 nan 0.000 0.449 264 F N -0.208 119.726 119.950 -0.026 0.000 2.270 264 F HA 0.096 4.638 4.527 0.026 0.000 0.295 264 F C 2.493 178.268 175.800 -0.043 0.000 1.087 264 F CA 0.302 58.283 58.000 -0.031 0.000 1.365 264 F CB 0.258 39.238 39.000 -0.033 0.000 1.056 264 F HN -0.120 nan 8.300 nan 0.000 0.506 265 K N -0.238 120.224 120.400 0.104 0.000 2.353 265 K HA 0.217 4.556 4.320 0.032 0.000 0.195 265 K C 1.149 177.741 176.600 -0.014 0.000 1.031 265 K CA 0.637 56.935 56.287 0.019 0.000 1.079 265 K CB 0.553 33.026 32.500 -0.045 0.000 0.857 265 K HN 0.232 nan 8.250 nan 0.000 0.535 266 G N 1.403 110.193 108.800 -0.015 0.000 2.159 266 G HA2 -0.246 3.733 3.960 0.032 0.000 0.256 266 G HA3 -0.246 3.733 3.960 0.032 0.000 0.256 266 G C 0.049 174.926 174.900 -0.038 0.000 0.977 266 G CA 0.135 45.221 45.100 -0.024 0.000 0.652 266 G HN 0.167 nan 8.290 nan 0.000 0.531 267 L N 1.651 122.840 121.223 -0.057 0.000 2.483 267 L HA 0.325 4.684 4.340 0.032 0.000 0.276 267 L C 1.673 178.519 176.870 -0.040 0.000 1.213 267 L CA 0.556 55.362 54.840 -0.057 0.000 0.843 267 L CB 0.398 42.407 42.059 -0.083 0.000 1.107 267 L HN 0.545 nan 8.230 nan 0.000 0.487 268 S N 1.909 117.593 115.700 -0.026 0.000 2.608 268 S HA 0.070 4.559 4.470 0.032 0.000 0.261 268 S C 0.929 175.520 174.600 -0.015 0.000 1.314 268 S CA -0.669 57.520 58.200 -0.019 0.000 0.992 268 S CB 1.042 64.235 63.200 -0.012 0.000 0.935 268 S HN 0.564 nan 8.310 nan 0.000 0.564 269 L N 1.240 122.456 121.223 -0.012 0.000 1.990 269 L HA -0.138 4.221 4.340 0.032 0.000 0.213 269 L C 2.631 179.507 176.870 0.009 0.000 1.072 269 L CA 2.086 56.924 54.840 -0.004 0.000 0.755 269 L CB -0.843 41.212 42.059 -0.006 0.000 0.889 269 L HN 0.886 nan 8.230 nan 0.000 0.432 270 K N -0.268 120.138 120.400 0.010 0.000 2.000 270 K HA -0.275 4.064 4.320 0.032 0.000 0.218 270 K C 2.018 178.644 176.600 0.043 0.000 1.053 270 K CA 2.528 58.829 56.287 0.024 0.000 0.946 270 K CB -0.309 32.201 32.500 0.016 0.000 0.723 270 K HN 0.534 nan 8.250 nan 0.000 0.446 271 E N -0.232 119.989 120.200 0.036 0.000 2.058 271 E HA -0.209 4.161 4.350 0.032 0.000 0.194 271 E C 1.966 178.616 176.600 0.084 0.000 0.997 271 E CA 1.361 57.794 56.400 0.055 0.000 0.801 271 E CB -0.173 29.538 29.700 0.018 0.000 0.746 271 E HN 0.419 nan 8.360 nan 0.000 0.450 272 A N 1.336 124.181 122.820 0.041 0.000 1.902 272 A HA -0.127 4.212 4.320 0.032 0.000 0.217 272 A C 2.382 180.026 177.584 0.101 0.000 1.181 272 A CA 1.762 53.829 52.037 0.050 0.000 0.623 272 A CB -0.709 18.289 19.000 -0.004 0.000 0.818 272 A HN 0.303 nan 8.150 nan 0.000 0.443 273 A N -0.019 122.840 122.820 0.066 0.000 1.873 273 A HA -0.167 4.172 4.320 0.032 0.000 0.215 273 A C 1.781 179.396 177.584 0.052 0.000 1.186 273 A CA 1.875 53.943 52.037 0.051 0.000 0.616 273 A CB -0.603 18.419 19.000 0.036 0.000 0.823 273 A HN 0.441 nan 8.150 nan 0.000 0.442 274 D N -1.233 119.220 120.400 0.089 0.000 2.144 274 D HA -0.113 4.546 4.640 0.032 0.000 0.199 274 D C 1.580 177.958 176.300 0.129 0.000 0.984 274 D CA 1.059 55.129 54.000 0.117 0.000 0.834 274 D CB -0.381 40.522 40.800 0.172 0.000 0.955 274 D HN 0.477 nan 8.370 nan 0.000 0.465 275 F N 1.082 121.044 119.950 0.019 0.000 2.113 275 F HA -0.180 4.364 4.527 0.028 0.000 0.297 275 F C 2.185 177.985 175.800 -0.000 0.000 1.103 275 F CA 0.971 58.982 58.000 0.019 0.000 1.248 275 F CB -0.147 38.860 39.000 0.012 0.000 0.999 275 F HN -0.219 nan 8.300 nan 0.000 0.475 276 V N 0.531 120.530 119.914 0.143 0.000 2.307 276 V HA -0.296 3.844 4.120 0.032 0.000 0.245 276 V C 2.409 178.448 176.094 -0.092 0.000 1.045 276 V CA 1.467 63.783 62.300 0.027 0.000 1.024 276 V CB -0.590 31.271 31.823 0.064 0.000 0.651 276 V HN 0.288 nan 8.190 nan 0.000 0.449 277 I N 0.051 120.548 120.570 -0.121 0.000 2.133 277 I HA -0.180 4.010 4.170 0.032 0.000 0.238 277 I C 2.307 178.256 176.117 -0.279 0.000 1.074 277 I CA 2.053 63.210 61.300 -0.238 0.000 1.342 277 I CB -1.280 36.491 38.000 -0.382 0.000 1.053 277 I HN 0.413 nan 8.210 nan 0.000 0.404 278 H N -0.315 118.695 119.070 -0.100 0.000 2.551 278 H HA 0.094 4.671 4.556 0.035 0.000 0.266 278 H C 1.396 176.620 175.328 -0.174 0.000 0.964 278 H CA 0.378 56.355 56.048 -0.118 0.000 1.180 278 H CB 0.519 30.223 29.762 -0.097 0.000 1.408 278 H HN 0.381 nan 8.280 nan 0.000 0.563 279 E N -0.236 119.840 120.200 -0.206 0.000 2.485 279 E HA 0.154 4.523 4.350 0.032 0.000 0.213 279 E C 0.787 177.191 176.600 -0.327 0.000 0.923 279 E CA 0.038 56.233 56.400 -0.340 0.000 1.054 279 E CB 0.942 30.241 29.700 -0.669 0.000 1.077 279 E HN 0.176 nan 8.360 nan 0.000 0.509 280 R N 1.146 121.482 120.500 -0.274 0.000 2.629 280 R HA 0.155 4.514 4.340 0.032 0.000 0.408 280 R C -0.195 176.050 176.300 -0.091 0.000 1.057 280 R CA 0.268 56.266 56.100 -0.169 0.000 1.119 280 R CB 1.178 31.391 30.300 -0.145 0.000 1.403 280 R HN 0.058 nan 8.270 nan 0.000 0.576 281 T N -1.174 113.331 114.554 -0.083 0.000 2.993 281 T HA 0.452 4.821 4.350 0.032 0.000 0.312 281 T C -2.943 171.736 174.700 -0.035 0.000 1.115 281 T CA -1.889 60.181 62.100 -0.049 0.000 1.027 281 T CB 2.955 71.795 68.868 -0.048 0.000 1.116 281 T HN -0.179 nan 8.240 nan 0.000 0.464 282 P HA 0.202 nan 4.420 nan 0.000 0.269 282 P C -0.216 177.084 177.300 0.001 0.000 1.209 282 P CA -0.537 62.558 63.100 -0.009 0.000 0.776 282 P CB 0.590 32.288 31.700 -0.003 0.000 0.876 283 K N 0.255 120.661 120.400 0.010 0.000 2.380 283 K HA 0.362 4.701 4.320 0.032 0.000 0.267 283 K C 0.955 177.574 176.600 0.031 0.000 0.990 283 K CA -0.025 56.278 56.287 0.025 0.000 0.946 283 K CB -0.645 31.872 32.500 0.028 0.000 0.937 283 K HN 0.707 nan 8.250 nan 0.000 0.491 284 G N 0.685 109.513 108.800 0.048 0.000 2.160 284 G HA2 -0.302 3.677 3.960 0.032 0.000 0.251 284 G HA3 -0.302 3.677 3.960 0.032 0.000 0.251 284 G C 0.513 175.443 174.900 0.049 0.000 1.008 284 G CA 0.709 45.843 45.100 0.057 0.000 0.724 284 G HN 0.970 nan 8.290 nan 0.000 0.514 285 T N -4.633 109.945 114.554 0.041 0.000 2.969 285 T HA 0.574 4.943 4.350 0.032 0.000 0.258 285 T C 0.355 175.073 174.700 0.031 0.000 0.962 285 T CA 0.726 62.844 62.100 0.031 0.000 0.903 285 T CB 1.350 70.228 68.868 0.017 0.000 1.177 285 T HN 1.434 nan 8.240 nan 0.000 0.511 286 V N 0.776 120.713 119.914 0.037 0.000 2.752 286 V HA 0.780 4.919 4.120 0.032 0.000 0.302 286 V C -0.675 175.459 176.094 0.066 0.000 1.133 286 V CA -0.040 62.280 62.300 0.033 0.000 0.919 286 V CB 1.548 33.373 31.823 0.004 0.000 1.026 286 V HN 0.636 nan 8.190 nan 0.000 0.429 287 G N 4.963 113.811 108.800 0.079 0.000 2.537 287 G HA2 0.849 4.828 3.960 0.032 0.000 0.308 287 G HA3 0.849 4.828 3.960 0.032 0.000 0.308 287 G C -1.445 173.490 174.900 0.058 0.000 1.237 287 G CA -0.507 44.666 45.100 0.122 0.000 0.968 287 G HN 1.488 nan 8.290 nan 0.000 0.481 288 L N -0.993 120.271 121.223 0.068 0.000 2.518 288 L HA 0.824 5.183 4.340 0.032 0.000 0.257 288 L C -0.631 176.269 176.870 0.049 0.000 0.980 288 L CA -1.211 53.654 54.840 0.042 0.000 0.837 288 L CB 1.782 43.860 42.059 0.031 0.000 1.410 288 L HN 0.763 nan 8.230 nan 0.000 0.410 289 I N -0.116 120.474 120.570 0.034 0.000 2.648 289 I HA 1.062 5.251 4.170 0.032 0.000 0.304 289 I C -0.347 175.789 176.117 0.032 0.000 1.009 289 I CA -0.749 60.572 61.300 0.034 0.000 1.114 289 I CB 1.874 39.888 38.000 0.023 0.000 1.293 289 I HN 1.053 nan 8.210 nan 0.000 0.449 290 A N 4.552 127.390 122.820 0.030 0.000 2.589 290 A HA 0.771 5.110 4.320 0.032 0.000 0.296 290 A C -0.983 176.611 177.584 0.016 0.000 1.062 290 A CA -0.485 51.567 52.037 0.026 0.000 0.686 290 A CB 1.715 20.732 19.000 0.028 0.000 1.282 290 A HN 1.191 nan 8.150 nan 0.000 0.404 291 V N -0.519 119.403 119.914 0.012 0.000 2.962 291 V HA 0.958 5.097 4.120 0.032 0.000 0.313 291 V C 0.081 176.176 176.094 0.001 0.000 1.099 291 V CA -0.205 62.096 62.300 0.001 0.000 0.971 291 V CB 1.408 33.230 31.823 -0.002 0.000 1.028 291 V HN 1.617 nan 8.190 nan 0.000 0.430 292 S N 1.660 117.355 115.700 -0.008 0.000 2.681 292 S HA 0.792 5.281 4.470 0.032 0.000 0.299 292 S C 1.307 175.901 174.600 -0.009 0.000 1.113 292 S CA -0.097 58.098 58.200 -0.008 0.000 1.013 292 S CB 1.587 64.779 63.200 -0.013 0.000 1.076 292 S HN 1.948 nan 8.310 nan 0.000 0.534 293 A N 1.605 124.420 122.820 -0.007 0.000 1.915 293 A HA -0.060 4.279 4.320 0.032 0.000 0.220 293 A C 2.160 179.738 177.584 -0.010 0.000 1.198 293 A CA 2.272 54.306 52.037 -0.005 0.000 0.647 293 A CB -1.667 17.331 19.000 -0.003 0.000 0.825 293 A HN 1.585 nan 8.150 nan 0.000 0.456 294 A N -2.465 120.346 122.820 -0.014 0.000 2.259 294 A HA 0.424 4.763 4.320 0.032 0.000 0.208 294 A C 1.778 179.346 177.584 -0.026 0.000 1.201 294 A CA 1.144 53.169 52.037 -0.019 0.000 0.824 294 A CB -0.912 18.078 19.000 -0.017 0.000 0.838 294 A HN 2.049 nan 8.150 nan 0.000 0.485 295 G N -0.908 107.876 108.800 -0.026 0.000 2.218 295 G HA2 -0.203 3.776 3.960 0.032 0.000 0.216 295 G HA3 -0.203 3.776 3.960 0.032 0.000 0.216 295 G C 0.004 174.879 174.900 -0.041 0.000 0.994 295 G CA 0.092 45.173 45.100 -0.033 0.000 0.637 295 G HN 0.558 nan 8.290 nan 0.000 0.505 296 E N 0.111 120.287 120.200 -0.040 0.000 2.436 296 E HA 0.479 4.849 4.350 0.032 0.000 0.262 296 E C 0.431 177.004 176.600 -0.046 0.000 1.063 296 E CA 0.596 56.966 56.400 -0.049 0.000 0.944 296 E CB 0.683 30.361 29.700 -0.036 0.000 0.950 296 E HN 0.469 nan 8.360 nan 0.000 0.444 297 I N 1.360 121.892 120.570 -0.063 0.000 2.466 297 I HA 0.515 4.705 4.170 0.032 0.000 0.289 297 I C -0.773 175.328 176.117 -0.028 0.000 1.026 297 I CA -0.865 60.409 61.300 -0.045 0.000 1.078 297 I CB 1.971 39.932 38.000 -0.066 0.000 1.249 297 I HN 0.423 nan 8.210 nan 0.000 0.429 298 A N 7.257 130.079 122.820 0.003 0.000 2.335 298 A HA 0.811 5.150 4.320 0.032 0.000 0.304 298 A C -0.383 177.233 177.584 0.052 0.000 1.118 298 A CA -0.492 51.561 52.037 0.026 0.000 0.757 298 A CB 1.186 20.201 19.000 0.026 0.000 1.188 298 A HN 0.817 nan 8.150 nan 0.000 0.460 299 M N 4.191 123.843 119.600 0.086 0.000 3.075 299 M HA 0.209 4.709 4.480 0.032 0.000 0.340 299 M C -2.545 173.896 176.300 0.235 0.000 1.329 299 M CA -1.275 54.102 55.300 0.129 0.000 0.778 299 M CB 0.838 33.510 32.600 0.120 0.000 1.389 299 M HN 0.461 nan 8.290 nan 0.000 0.499 300 P HA 0.410 nan 4.420 nan 0.000 0.274 300 P C -1.024 176.406 177.300 0.216 0.000 1.237 300 P CA 0.088 63.263 63.100 0.125 0.000 0.793 300 P CB 0.609 32.300 31.700 -0.014 0.000 0.977 301 F N -1.210 118.686 119.950 -0.091 0.000 2.688 301 F HA 0.438 4.983 4.527 0.030 0.000 0.308 301 F C -0.093 175.668 175.800 -0.065 0.000 1.117 301 F CA -1.212 56.731 58.000 -0.096 0.000 0.976 301 F CB 0.190 39.168 39.000 -0.038 0.000 1.291 301 F HN 0.212 nan 8.300 nan 0.000 0.439 302 N N -1.043 117.635 118.700 -0.037 0.000 2.203 302 N HA 0.144 4.903 4.740 0.032 0.000 0.207 302 N C -0.013 175.565 175.510 0.113 0.000 1.130 302 N CA 0.394 53.449 53.050 0.008 0.000 0.861 302 N CB -0.061 38.422 38.487 -0.007 0.000 1.005 302 N HN 0.816 nan 8.380 nan 0.000 0.507 303 T N -4.163 110.540 114.554 0.248 0.000 2.754 303 T HA 0.161 4.530 4.350 0.032 0.000 0.286 303 T C 1.181 176.063 174.700 0.304 0.000 0.997 303 T CA -0.211 62.031 62.100 0.236 0.000 0.982 303 T CB 0.542 69.525 68.868 0.192 0.000 1.027 303 T HN -0.031 nan 8.240 nan 0.000 0.529 304 T N 0.536 115.226 114.554 0.227 0.000 2.788 304 T HA 0.244 4.613 4.350 0.032 0.000 0.268 304 T C 0.929 175.868 174.700 0.398 0.000 1.044 304 T CA 1.380 63.634 62.100 0.258 0.000 1.139 304 T CB -0.699 68.289 68.868 0.201 0.000 0.867 304 T HN 0.979 nan 8.240 nan 0.000 0.454 305 G N -0.225 108.713 108.800 0.230 0.000 2.690 305 G HA2 0.657 4.636 3.960 0.032 0.000 0.293 305 G HA3 0.657 4.636 3.960 0.032 0.000 0.293 305 G C -1.746 172.836 174.900 -0.531 0.000 1.399 305 G CA -0.725 44.305 45.100 -0.116 0.000 0.890 305 G HN 0.234 nan 8.290 nan 0.000 0.485 306 M N 1.338 120.318 119.600 -1.033 0.000 2.206 306 M HA 0.503 5.003 4.480 0.032 0.000 0.272 306 M C -1.556 174.320 176.300 -0.707 0.000 1.012 306 M CA -0.664 54.117 55.300 -0.864 0.000 0.986 306 M CB 1.381 33.364 32.600 -1.028 0.000 1.740 306 M HN 0.394 nan 8.290 nan 0.000 0.472 307 F N 5.719 125.451 119.950 -0.365 0.000 2.541 307 F HA 0.327 4.872 4.527 0.030 0.000 0.378 307 F C 0.897 176.562 175.800 -0.225 0.000 1.068 307 F CA 0.617 58.447 58.000 -0.284 0.000 1.199 307 F CB 0.327 39.199 39.000 -0.213 0.000 1.091 307 F HN 0.484 nan 8.300 nan 0.000 0.555 308 R N 2.343 122.817 120.500 -0.044 0.000 2.663 308 R HA 0.922 5.281 4.340 0.032 0.000 0.267 308 R C -2.085 174.209 176.300 -0.010 0.000 1.038 308 R CA -1.171 54.903 56.100 -0.043 0.000 0.886 308 R CB 1.547 31.788 30.300 -0.098 0.000 1.249 308 R HN 0.600 nan 8.270 nan 0.000 0.463 309 A N 0.547 123.373 122.820 0.010 0.000 2.569 309 A HA 0.899 5.239 4.320 0.032 0.000 0.290 309 A C -0.938 176.678 177.584 0.052 0.000 1.136 309 A CA -0.194 51.860 52.037 0.028 0.000 0.710 309 A CB 1.453 20.463 19.000 0.018 0.000 1.303 309 A HN 1.510 nan 8.150 nan 0.000 0.413 310 C N -1.609 117.740 119.300 0.082 0.000 3.253 310 C HA 0.995 5.474 4.460 0.032 0.000 0.342 310 C C -0.525 174.557 174.990 0.153 0.000 1.306 310 C CA 0.020 59.102 59.018 0.108 0.000 1.207 310 C CB 0.758 28.574 27.740 0.127 0.000 1.479 310 C HN 2.725 nan 8.230 nan 0.000 0.469 311 A N 0.907 123.810 122.820 0.138 0.000 2.608 311 A HA 1.008 5.347 4.320 0.032 0.000 0.292 311 A C -0.462 177.190 177.584 0.113 0.000 1.066 311 A CA 0.254 52.386 52.037 0.159 0.000 0.676 311 A CB 1.229 20.281 19.000 0.087 0.000 1.277 311 A HN 2.504 nan 8.150 nan 0.000 0.413 312 T N -2.214 112.414 114.554 0.124 0.000 2.906 312 T HA 0.573 4.942 4.350 0.032 0.000 0.295 312 T C 0.649 175.380 174.700 0.052 0.000 1.075 312 T CA 0.042 62.180 62.100 0.064 0.000 1.005 312 T CB 1.840 70.736 68.868 0.045 0.000 1.136 312 T HN 0.727 nan 8.240 nan 0.000 0.498 313 E N 0.317 120.531 120.200 0.023 0.000 2.077 313 E HA -0.211 4.158 4.350 0.032 0.000 0.193 313 E C 0.975 177.588 176.600 0.023 0.000 0.989 313 E CA 1.540 57.949 56.400 0.015 0.000 0.800 313 E CB -0.141 29.556 29.700 -0.004 0.000 0.746 313 E HN 0.707 nan 8.360 nan 0.000 0.452 314 D N -1.349 119.067 120.400 0.027 0.000 2.221 314 D HA -0.106 4.553 4.640 0.032 0.000 0.204 314 D C 1.219 177.550 176.300 0.051 0.000 0.982 314 D CA 1.688 55.708 54.000 0.033 0.000 0.857 314 D CB 0.132 40.951 40.800 0.032 0.000 0.934 314 D HN 0.441 nan 8.370 nan 0.000 0.475 315 G N -1.986 106.859 108.800 0.074 0.000 2.559 315 G HA2 -0.207 3.772 3.960 0.032 0.000 0.202 315 G HA3 -0.207 3.772 3.960 0.032 0.000 0.202 315 G C -0.063 174.895 174.900 0.097 0.000 0.992 315 G CA -0.301 44.840 45.100 0.069 0.000 0.764 315 G HN 0.328 nan 8.290 nan 0.000 0.525 316 Y N 2.222 122.524 120.300 0.004 0.000 2.497 316 Y HA 0.546 5.115 4.550 0.032 0.000 0.334 316 Y C 0.371 176.275 175.900 0.007 0.000 1.199 316 Y CA 1.195 59.299 58.100 0.007 0.000 1.425 316 Y CB 0.959 39.424 38.460 0.008 0.000 1.291 316 Y HN 0.115 nan 8.280 nan 0.000 0.562 317 S N 3.887 119.394 115.700 -0.321 0.000 2.588 317 S HA 0.476 4.965 4.470 0.032 0.000 0.275 317 S C -1.711 172.651 174.600 -0.398 0.000 1.130 317 S CA -0.888 57.201 58.200 -0.185 0.000 0.855 317 S CB 1.778 64.917 63.200 -0.102 0.000 1.116 317 S HN 0.715 nan 8.310 nan 0.000 0.472 318 E N 2.017 122.142 120.200 -0.126 0.000 2.481 318 E HA 0.298 4.667 4.350 0.032 0.000 0.301 318 E C -1.430 175.167 176.600 -0.004 0.000 0.948 318 E CA -0.608 55.741 56.400 -0.084 0.000 0.804 318 E CB 0.723 30.413 29.700 -0.017 0.000 1.265 318 E HN 0.606 nan 8.360 nan 0.000 0.406 319 I N 0.700 121.260 120.570 -0.016 0.000 2.498 319 I HA 0.963 5.153 4.170 0.032 0.000 0.301 319 I C -0.511 175.602 176.117 -0.008 0.000 0.984 319 I CA -0.582 60.715 61.300 -0.005 0.000 1.204 319 I CB 0.796 38.794 38.000 -0.004 0.000 1.362 319 I HN 0.614 nan 8.210 nan 0.000 0.471 320 A N 4.599 127.398 122.820 -0.035 0.000 2.597 320 A HA 0.713 5.052 4.320 0.032 0.000 0.292 320 A C -0.510 176.925 177.584 -0.248 0.000 1.057 320 A CA -0.519 51.472 52.037 -0.078 0.000 0.674 320 A CB 1.093 20.083 19.000 -0.017 0.000 1.278 320 A HN 0.754 nan 8.150 nan 0.000 0.416 321 I N -0.851 119.463 120.570 -0.427 0.000 3.739 321 I HA 0.195 4.384 4.170 0.032 0.000 0.272 321 I C 0.231 175.847 176.117 -0.836 0.000 1.167 321 I CA -0.088 60.630 61.300 -0.969 0.000 1.386 321 I CB 0.179 37.167 38.000 -1.688 0.000 1.490 321 I HN 0.603 nan 8.210 nan 0.000 0.452 322 W N 1.990 123.243 121.300 -0.078 0.000 2.594 322 W HA 0.398 5.078 4.660 0.033 0.000 0.365 322 W C -2.298 174.349 176.519 0.213 0.000 1.196 322 W CA -1.770 55.610 57.345 0.058 0.000 1.258 322 W CB -0.774 28.701 29.460 0.026 0.000 1.405 322 W HN -0.282 nan 8.180 nan 0.000 0.640 323 P HA 0.036 nan 4.420 nan 0.000 0.268 323 P C 0.021 177.455 177.300 0.223 0.000 1.205 323 P CA 0.210 63.504 63.100 0.324 0.000 0.771 323 P CB 0.260 32.033 31.700 0.121 0.000 0.858 324 T N -0.276 114.381 114.554 0.172 0.000 2.888 324 T HA 0.336 4.705 4.350 0.032 0.000 0.301 324 T C 0.224 174.966 174.700 0.069 0.000 1.001 324 T CA -0.129 62.039 62.100 0.114 0.000 1.147 324 T CB 0.035 68.965 68.868 0.103 0.000 0.931 324 T HN 0.450 nan 8.240 nan 0.000 0.541 325 T N 0.000 114.584 114.554 0.050 0.000 3.816 325 T HA 0.000 4.369 4.350 0.032 0.000 0.228 325 T CA 0.000 62.113 62.100 0.022 0.000 1.349 325 T CB 0.000 68.880 68.868 0.020 0.000 0.612 325 T HN 0.000 nan 8.240 nan 0.000 0.658