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_B 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 0.000 174.693 174.700 -0.012 0.000 1.109 193 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 193 T CB 0.000 68.870 68.868 0.003 0.000 0.612 194 V N -1.522 118.384 119.914 -0.013 0.000 3.007 194 V HA 1.114 5.251 4.120 0.029 0.000 0.311 194 V C -0.238 175.851 176.094 -0.008 0.000 1.120 194 V CA -0.303 61.986 62.300 -0.017 0.000 0.980 194 V CB 1.689 33.494 31.823 -0.031 0.000 1.033 194 V HN 1.565 nan 8.190 nan 0.000 0.429 195 G N -0.261 108.536 108.800 -0.006 0.000 2.646 195 G HA2 0.642 4.619 3.960 0.029 0.000 0.291 195 G HA3 0.642 4.619 3.960 0.029 0.000 0.291 195 G C -1.617 173.283 174.900 0.001 0.000 1.445 195 G CA -0.056 45.044 45.100 -0.000 0.000 0.814 195 G HN 1.637 nan 8.290 nan 0.000 0.495 196 C N 0.821 120.123 119.300 0.003 0.000 2.686 196 C HA 0.841 5.319 4.460 0.029 0.000 0.318 196 C C -0.517 174.479 174.990 0.009 0.000 1.160 196 C CA -0.208 58.813 59.018 0.006 0.000 1.396 196 C CB 0.496 28.236 27.740 0.001 0.000 1.924 196 C HN 1.355 nan 8.230 nan 0.000 0.471 197 V N 3.059 122.982 119.914 0.014 0.000 2.680 197 V HA 1.028 5.165 4.120 0.029 0.000 0.309 197 V C -0.090 176.013 176.094 0.015 0.000 1.052 197 V CA -0.130 62.179 62.300 0.015 0.000 0.908 197 V CB 1.117 32.953 31.823 0.022 0.000 1.001 197 V HN 1.560 nan 8.190 nan 0.000 0.431 198 A N 3.028 125.855 122.820 0.011 0.000 2.515 198 A HA 0.994 5.332 4.320 0.029 0.000 0.296 198 A C -1.018 176.573 177.584 0.011 0.000 1.094 198 A CA -0.612 51.432 52.037 0.012 0.000 0.718 198 A CB 2.256 21.261 19.000 0.009 0.000 1.307 198 A HN 2.168 nan 8.150 nan 0.000 0.408 199 V N 1.753 121.675 119.914 0.013 0.000 2.891 199 V HA 0.562 4.699 4.120 0.029 0.000 0.304 199 V C -1.603 174.498 176.094 0.012 0.000 1.171 199 V CA -0.450 61.857 62.300 0.012 0.000 0.943 199 V CB 2.098 33.926 31.823 0.009 0.000 1.037 199 V HN 1.253 nan 8.190 nan 0.000 0.427 200 D N 3.624 124.038 120.400 0.023 0.000 2.478 200 D HA 0.259 4.917 4.640 0.029 0.000 0.269 200 D C 1.217 177.484 176.300 -0.055 0.000 1.232 200 D CA 0.303 54.316 54.000 0.022 0.000 1.059 200 D CB 1.125 41.986 40.800 0.103 0.000 1.104 200 D HN 0.646 nan 8.370 nan 0.000 0.566 201 S N -1.723 113.862 115.700 -0.192 0.000 2.603 201 S HA -0.135 4.352 4.470 0.029 0.000 0.229 201 S C 0.692 174.982 174.600 -0.517 0.000 0.972 201 S CA 0.332 58.310 58.200 -0.370 0.000 0.935 201 S CB -0.722 62.211 63.200 -0.445 0.000 0.769 201 S HN 0.564 nan 8.310 nan 0.000 0.536 202 H N 0.229 119.299 119.070 0.001 0.000 2.672 202 H HA 0.364 4.937 4.556 0.028 0.000 0.277 202 H C 1.551 176.878 175.328 -0.002 0.000 1.074 202 H CA 0.137 56.185 56.048 -0.001 0.000 1.173 202 H CB 0.212 29.973 29.762 -0.001 0.000 1.558 202 H HN 0.558 nan 8.280 nan 0.000 0.539 203 G N 2.055 110.887 108.800 0.054 0.000 2.147 203 G HA2 -0.260 3.718 3.960 0.029 0.000 0.244 203 G HA3 -0.260 3.718 3.960 0.029 0.000 0.244 203 G C -0.257 174.665 174.900 0.038 0.000 1.005 203 G CA -0.344 44.775 45.100 0.033 0.000 0.713 203 G HN 0.300 nan 8.290 nan 0.000 0.515 204 N N 0.477 119.209 118.700 0.054 0.000 2.401 204 N HA 0.444 5.202 4.740 0.029 0.000 0.255 204 N C 0.497 176.017 175.510 0.016 0.000 1.110 204 N CA 0.213 53.283 53.050 0.033 0.000 0.949 204 N CB 1.143 39.655 38.487 0.042 0.000 1.110 204 N HN 0.382 nan 8.380 nan 0.000 0.490 205 L N 1.391 122.614 121.223 -0.000 0.000 2.375 205 L HA 0.786 5.144 4.340 0.029 0.000 0.268 205 L C 0.417 177.275 176.870 -0.021 0.000 1.058 205 L CA -0.589 54.246 54.840 -0.008 0.000 0.803 205 L CB 1.262 43.314 42.059 -0.012 0.000 1.212 205 L HN 0.462 nan 8.230 nan 0.000 0.451 206 A N 0.891 123.700 122.820 -0.018 0.000 2.604 206 A HA 0.745 5.082 4.320 0.029 0.000 0.295 206 A C -1.268 176.305 177.584 -0.019 0.000 1.067 206 A CA -0.444 51.577 52.037 -0.027 0.000 0.683 206 A CB 1.999 20.987 19.000 -0.019 0.000 1.281 206 A HN 0.452 nan 8.150 nan 0.000 0.407 207 S N -0.578 115.108 115.700 -0.025 0.000 2.541 207 S HA 0.853 5.341 4.470 0.029 0.000 0.280 207 S C -0.934 173.661 174.600 -0.008 0.000 1.112 207 S CA 0.242 58.437 58.200 -0.008 0.000 0.925 207 S CB 1.574 64.775 63.200 0.003 0.000 1.067 207 S HN 2.326 nan 8.310 nan 0.000 0.479 208 A N 2.841 125.661 122.820 -0.000 0.000 2.459 208 A HA 0.782 5.120 4.320 0.029 0.000 0.296 208 A C -0.708 176.878 177.584 0.003 0.000 1.039 208 A CA -0.582 51.454 52.037 -0.001 0.000 0.698 208 A CB 1.702 20.699 19.000 -0.005 0.000 1.261 208 A HN 0.675 nan 8.150 nan 0.000 0.405 209 T N 0.868 115.425 114.554 0.005 0.000 2.900 209 T HA 0.802 5.169 4.350 0.029 0.000 0.295 209 T C -0.580 174.121 174.700 0.002 0.000 1.044 209 T CA -0.573 61.531 62.100 0.006 0.000 0.995 209 T CB 1.728 70.604 68.868 0.014 0.000 1.072 209 T HN 1.069 nan 8.240 nan 0.000 0.473 210 S N 0.834 116.533 115.700 -0.002 0.000 2.535 210 S HA 0.773 5.260 4.470 0.029 0.000 0.272 210 S C -1.201 173.395 174.600 -0.007 0.000 1.149 210 S CA -0.458 57.739 58.200 -0.005 0.000 0.888 210 S CB 1.952 65.147 63.200 -0.009 0.000 1.110 210 S HN 0.897 nan 8.310 nan 0.000 0.463 211 T N 1.607 116.157 114.554 -0.006 0.000 2.792 211 T HA 0.614 4.981 4.350 0.029 0.000 0.303 211 T C 0.772 175.468 174.700 -0.007 0.000 1.310 211 T CA 0.221 62.317 62.100 -0.007 0.000 1.007 211 T CB 1.100 69.967 68.868 -0.002 0.000 1.335 211 T HN 0.835 nan 8.240 nan 0.000 0.504 212 G N -0.198 108.598 108.800 -0.008 0.000 2.986 212 G HA2 0.515 4.492 3.960 0.029 0.000 0.213 212 G HA3 0.515 4.492 3.960 0.029 0.000 0.213 212 G C 0.987 175.886 174.900 -0.002 0.000 1.156 212 G CA 0.577 45.674 45.100 -0.006 0.000 0.763 212 G HN 1.554 nan 8.290 nan 0.000 0.547 213 G N -0.458 108.342 108.800 -0.000 0.000 2.601 213 G HA2 -0.075 3.903 3.960 0.029 0.000 0.224 213 G HA3 -0.075 3.903 3.960 0.029 0.000 0.224 213 G C -0.850 174.053 174.900 0.006 0.000 1.171 213 G CA -0.162 44.940 45.100 0.004 0.000 1.009 213 G HN 0.709 nan 8.290 nan 0.000 0.589 214 L N 0.418 121.645 121.223 0.007 0.000 2.333 214 L HA 0.704 5.062 4.340 0.029 0.000 0.280 214 L C 0.846 177.720 176.870 0.008 0.000 1.004 214 L CA -0.530 54.315 54.840 0.009 0.000 0.820 214 L CB 1.670 43.735 42.059 0.010 0.000 1.247 214 L HN 1.206 nan 8.230 nan 0.000 0.416 215 V N 6.304 126.223 119.914 0.009 0.000 2.584 215 V HA 0.056 4.193 4.120 0.029 0.000 0.303 215 V C 0.989 177.087 176.094 0.008 0.000 1.035 215 V CA 0.942 63.246 62.300 0.008 0.000 1.172 215 V CB -0.110 31.719 31.823 0.010 0.000 0.896 215 V HN 1.073 nan 8.190 nan 0.000 0.486 216 N N 2.163 120.867 118.700 0.006 0.000 2.878 216 N HA -0.199 4.559 4.740 0.029 0.000 0.247 216 N C 0.225 175.739 175.510 0.006 0.000 1.021 216 N CA 1.644 54.698 53.050 0.006 0.000 0.873 216 N CB -1.244 37.247 38.487 0.007 0.000 1.128 216 N HN 1.043 nan 8.380 nan 0.000 0.571 217 K N 0.322 120.725 120.400 0.006 0.000 2.469 217 K HA 0.105 4.442 4.320 0.029 0.000 0.274 217 K C 0.566 177.169 176.600 0.005 0.000 0.983 217 K CA -0.086 56.205 56.287 0.006 0.000 0.974 217 K CB 0.394 32.898 32.500 0.006 0.000 0.913 217 K HN 0.202 nan 8.250 nan 0.000 0.493 218 M N 2.560 122.163 119.600 0.005 0.000 2.252 218 M HA -0.032 4.465 4.480 0.029 0.000 0.329 218 M C 0.249 176.551 176.300 0.004 0.000 1.101 218 M CA -0.629 54.673 55.300 0.005 0.000 1.117 218 M CB 0.536 33.139 32.600 0.005 0.000 1.563 218 M HN 0.590 nan 8.290 nan 0.000 0.445 219 V N 1.038 120.955 119.914 0.004 0.000 2.599 219 V HA 0.461 4.598 4.120 0.029 0.000 0.300 219 V C 0.998 177.094 176.094 0.003 0.000 1.034 219 V CA 0.413 62.715 62.300 0.003 0.000 1.115 219 V CB -0.039 31.785 31.823 0.002 0.000 0.934 219 V HN 1.166 nan 8.190 nan 0.000 0.485 220 G N 2.996 111.798 108.800 0.003 0.000 2.194 220 G HA2 -0.233 3.745 3.960 0.029 0.000 0.236 220 G HA3 -0.233 3.745 3.960 0.029 0.000 0.236 220 G C 0.531 175.433 174.900 0.005 0.000 0.987 220 G CA 0.204 45.307 45.100 0.004 0.000 0.635 220 G HN 1.142 nan 8.290 nan 0.000 0.520 221 R N 1.177 121.680 120.500 0.005 0.000 2.370 221 R HA 0.451 4.808 4.340 0.029 0.000 0.309 221 R C -0.132 176.171 176.300 0.006 0.000 1.059 221 R CA -0.182 55.922 56.100 0.006 0.000 0.981 221 R CB -0.267 30.036 30.300 0.006 0.000 0.972 221 R HN 0.375 nan 8.270 nan 0.000 0.437 222 I N 3.794 124.369 120.570 0.007 0.000 2.385 222 I HA 0.287 4.474 4.170 0.029 0.000 0.294 222 I C 1.164 177.287 176.117 0.009 0.000 0.988 222 I CA -0.294 61.011 61.300 0.008 0.000 1.265 222 I CB 1.904 39.910 38.000 0.009 0.000 1.388 222 I HN 0.704 nan 8.210 nan 0.000 0.480 223 G N 3.203 112.009 108.800 0.010 0.000 2.736 223 G HA2 0.109 4.087 3.960 0.029 0.000 0.229 223 G HA3 0.109 4.087 3.960 0.029 0.000 0.229 223 G C 0.628 175.536 174.900 0.013 0.000 1.380 223 G CA -0.053 45.054 45.100 0.011 0.000 1.040 223 G HN 0.677 nan 8.290 nan 0.000 0.568 224 D N -1.021 119.388 120.400 0.014 0.000 2.149 224 D HA -0.109 4.549 4.640 0.029 0.000 0.201 224 D C 2.042 178.354 176.300 0.021 0.000 0.972 224 D CA 1.654 55.665 54.000 0.018 0.000 0.835 224 D CB -0.940 39.871 40.800 0.018 0.000 0.966 224 D HN 0.262 nan 8.370 nan 0.000 0.476 225 T N 1.660 116.225 114.554 0.017 0.000 2.685 225 T HA -0.092 4.275 4.350 0.029 0.000 0.268 225 T C -0.893 173.819 174.700 0.019 0.000 1.034 225 T CA 1.952 64.062 62.100 0.017 0.000 1.149 225 T CB -0.899 67.975 68.868 0.011 0.000 0.860 225 T HN 0.352 nan 8.240 nan 0.000 0.449 226 P HA 0.255 nan 4.420 nan 0.000 0.262 226 P C -0.295 177.019 177.300 0.024 0.000 1.304 226 P CA 0.191 63.301 63.100 0.018 0.000 0.859 226 P CB -0.152 31.556 31.700 0.013 0.000 1.310 227 L N 0.851 122.092 121.223 0.030 0.000 2.259 227 L HA 0.297 4.655 4.340 0.029 0.000 0.288 227 L C 0.381 177.285 176.870 0.058 0.000 1.051 227 L CA -1.316 53.546 54.840 0.037 0.000 0.824 227 L CB 0.480 42.557 42.059 0.031 0.000 1.206 227 L HN -0.219 nan 8.230 nan 0.000 0.429 228 I N 3.592 124.204 120.570 0.070 0.000 2.741 228 I HA 0.072 4.259 4.170 0.029 0.000 0.288 228 I C 1.292 177.504 176.117 0.159 0.000 1.192 228 I CA 1.335 62.709 61.300 0.122 0.000 1.426 228 I CB 0.326 38.388 38.000 0.104 0.000 1.367 228 I HN 0.886 nan 8.210 nan 0.000 0.563 229 G N 4.096 113.035 108.800 0.233 0.000 2.308 229 G HA2 -0.236 3.742 3.960 0.029 0.000 0.221 229 G HA3 -0.236 3.742 3.960 0.029 0.000 0.221 229 G C 0.885 175.784 174.900 -0.001 0.000 1.032 229 G CA 0.517 45.652 45.100 0.058 0.000 0.623 229 G HN 0.925 nan 8.290 nan 0.000 0.506 230 A N 0.208 123.049 122.820 0.035 0.000 2.054 230 A HA 0.640 4.977 4.320 0.029 0.000 0.221 230 A C 2.566 180.168 177.584 0.031 0.000 1.587 230 A CA 1.719 53.767 52.037 0.019 0.000 0.664 230 A CB -0.923 18.089 19.000 0.019 0.000 1.248 230 A HN 1.508 nan 8.150 nan 0.000 0.527 231 G N -1.640 107.184 108.800 0.040 0.000 2.551 231 G HA2 0.342 4.319 3.960 0.029 0.000 0.216 231 G HA3 0.342 4.319 3.960 0.029 0.000 0.216 231 G C 0.380 175.311 174.900 0.052 0.000 1.137 231 G CA 1.390 46.513 45.100 0.038 0.000 0.798 231 G HN 0.474 nan 8.290 nan 0.000 0.536 232 T N -0.987 113.614 114.554 0.078 0.000 3.032 232 T HA 0.540 4.907 4.350 0.029 0.000 0.312 232 T C -2.121 172.686 174.700 0.178 0.000 1.078 232 T CA -0.309 61.844 62.100 0.090 0.000 1.028 232 T CB 2.240 71.139 68.868 0.052 0.000 1.091 232 T HN 0.137 nan 8.240 nan 0.000 0.457 233 Y N 1.071 121.368 120.300 -0.005 0.000 2.604 233 Y HA 0.623 5.178 4.550 0.008 0.000 0.331 233 Y C -1.761 174.132 175.900 -0.011 0.000 1.158 233 Y CA -0.617 57.477 58.100 -0.009 0.000 1.056 233 Y CB 1.434 39.885 38.460 -0.015 0.000 1.330 233 Y HN 0.932 nan 8.280 nan 0.000 0.457 234 A N 4.228 126.766 122.820 -0.469 0.000 2.566 234 A HA 0.668 5.006 4.320 0.029 0.000 0.297 234 A C -1.914 175.437 177.584 -0.388 0.000 1.059 234 A CA -0.659 51.222 52.037 -0.260 0.000 0.691 234 A CB 1.654 20.555 19.000 -0.166 0.000 1.282 234 A HN 0.854 nan 8.150 nan 0.000 0.401 235 N N -0.668 117.941 118.700 -0.152 0.000 3.229 235 N HA 0.319 5.077 4.740 0.029 0.000 0.315 235 N C 0.309 175.793 175.510 -0.043 0.000 1.520 235 N CA -0.667 52.331 53.050 -0.086 0.000 0.769 235 N CB 1.505 40.016 38.487 0.040 0.000 1.766 235 N HN 0.605 nan 8.380 nan 0.000 0.618 236 E N 0.430 120.619 120.200 -0.018 0.000 2.031 236 E HA -0.072 4.296 4.350 0.029 0.000 0.193 236 E C 1.643 178.245 176.600 0.002 0.000 0.994 236 E CA 1.616 58.014 56.400 -0.003 0.000 0.800 236 E CB -0.190 29.514 29.700 0.005 0.000 0.752 236 E HN 0.409 nan 8.360 nan 0.000 0.447 237 L N -0.890 120.336 121.223 0.006 0.000 2.044 237 L HA 0.010 4.367 4.340 0.029 0.000 0.205 237 L C 1.215 178.090 176.870 0.009 0.000 1.075 237 L CA 1.052 55.894 54.840 0.003 0.000 0.747 237 L CB -0.333 41.719 42.059 -0.011 0.000 0.903 237 L HN 0.322 nan 8.230 nan 0.000 0.435 238 C N -3.724 115.589 119.300 0.023 0.000 3.320 238 C HA 0.898 5.376 4.460 0.029 0.000 0.335 238 C C -0.787 174.228 174.990 0.041 0.000 1.430 238 C CA -0.937 58.099 59.018 0.029 0.000 1.271 238 C CB 1.034 28.793 27.740 0.032 0.000 1.609 238 C HN 0.296 nan 8.230 nan 0.000 0.457 239 A N 0.416 123.259 122.820 0.038 0.000 2.414 239 A HA 0.938 5.275 4.320 0.029 0.000 0.306 239 A C -1.154 176.464 177.584 0.056 0.000 1.054 239 A CA -0.488 51.573 52.037 0.039 0.000 0.724 239 A CB 1.471 20.478 19.000 0.011 0.000 1.267 239 A HN 1.835 nan 8.150 nan 0.000 0.418 240 V N 0.480 120.440 119.914 0.076 0.000 3.012 240 V HA 0.820 4.957 4.120 0.029 0.000 0.307 240 V C -0.319 175.815 176.094 0.067 0.000 1.166 240 V CA -0.464 61.880 62.300 0.073 0.000 0.974 240 V CB 2.160 34.036 31.823 0.088 0.000 1.040 240 V HN 1.134 nan 8.190 nan 0.000 0.428 241 S N 1.881 117.611 115.700 0.050 0.000 2.668 241 S HA 0.864 5.352 4.470 0.029 0.000 0.277 241 S C -0.524 174.096 174.600 0.034 0.000 1.170 241 S CA 0.305 58.529 58.200 0.040 0.000 0.994 241 S CB 1.453 64.670 63.200 0.028 0.000 1.051 241 S HN 1.477 nan 8.310 nan 0.000 0.484 242 A N 2.689 125.528 122.820 0.032 0.000 2.284 242 A HA 0.998 5.336 4.320 0.029 0.000 0.317 242 A C 0.094 177.690 177.584 0.020 0.000 1.120 242 A CA -0.725 51.328 52.037 0.026 0.000 0.900 242 A CB 1.655 20.669 19.000 0.024 0.000 1.319 242 A HN 1.108 nan 8.150 nan 0.000 0.494 243 T N -2.156 112.409 114.554 0.017 0.000 3.003 243 T HA 0.609 4.976 4.350 0.029 0.000 0.354 243 T C -0.225 174.484 174.700 0.014 0.000 1.651 243 T CA 0.977 63.085 62.100 0.013 0.000 1.103 243 T CB 0.634 69.506 68.868 0.006 0.000 1.450 243 T HN 2.741 nan 8.240 nan 0.000 0.484 244 G N 3.044 111.853 108.800 0.015 0.000 2.217 244 G HA2 0.087 4.065 3.960 0.029 0.000 0.173 244 G HA3 0.087 4.065 3.960 0.029 0.000 0.173 244 G C -1.423 173.488 174.900 0.018 0.000 1.324 244 G CA -0.718 44.393 45.100 0.018 0.000 1.225 244 G HN 0.816 nan 8.290 nan 0.000 0.494 245 K N 1.797 122.209 120.400 0.019 0.000 2.294 245 K HA 0.337 4.675 4.320 0.029 0.000 0.288 245 K C 1.670 178.279 176.600 0.015 0.000 1.072 245 K CA 0.462 56.759 56.287 0.017 0.000 0.960 245 K CB 0.836 33.346 32.500 0.018 0.000 1.043 245 K HN 0.741 nan 8.250 nan 0.000 0.455 246 G N 3.391 112.199 108.800 0.014 0.000 2.513 246 G HA2 -0.308 3.669 3.960 0.029 0.000 0.219 246 G HA3 -0.308 3.669 3.960 0.029 0.000 0.219 246 G C 1.144 176.051 174.900 0.012 0.000 1.160 246 G CA 0.786 45.894 45.100 0.013 0.000 0.767 246 G HN 0.565 nan 8.290 nan 0.000 0.571 247 E N 0.351 120.558 120.200 0.012 0.000 2.204 247 E HA -0.033 4.334 4.350 0.029 0.000 0.195 247 E C 2.456 179.063 176.600 0.010 0.000 0.990 247 E CA 0.854 57.260 56.400 0.011 0.000 0.821 247 E CB 0.007 29.714 29.700 0.010 0.000 0.750 247 E HN 0.342 nan 8.360 nan 0.000 0.477 248 E N -0.391 119.815 120.200 0.011 0.000 2.299 248 E HA 0.011 4.378 4.350 0.029 0.000 0.193 248 E C 1.885 178.491 176.600 0.008 0.000 0.998 248 E CA 0.442 56.848 56.400 0.009 0.000 0.851 248 E CB 0.157 29.862 29.700 0.009 0.000 0.795 248 E HN 0.381 nan 8.360 nan 0.000 0.492 249 I N 0.149 120.725 120.570 0.009 0.000 2.494 249 I HA -0.086 4.101 4.170 0.029 0.000 0.250 249 I C 2.245 178.367 176.117 0.008 0.000 1.112 249 I CA 0.263 61.568 61.300 0.009 0.000 1.438 249 I CB -0.066 37.941 38.000 0.012 0.000 1.111 249 I HN -0.024 nan 8.210 nan 0.000 0.431 250 I N 0.908 121.484 120.570 0.010 0.000 2.087 250 I HA -0.387 3.800 4.170 0.029 0.000 0.240 250 I C 2.832 178.954 176.117 0.008 0.000 1.054 250 I CA 1.720 63.026 61.300 0.010 0.000 1.311 250 I CB -0.450 37.557 38.000 0.011 0.000 1.024 250 I HN 0.222 nan 8.210 nan 0.000 0.402 251 R N 0.969 121.474 120.500 0.008 0.000 2.096 251 R HA -0.142 4.216 4.340 0.029 0.000 0.235 251 R C 1.951 178.257 176.300 0.009 0.000 1.127 251 R CA 1.644 57.749 56.100 0.009 0.000 0.968 251 R CB -0.156 30.149 30.300 0.009 0.000 0.861 251 R HN 0.397 nan 8.270 nan 0.000 0.440 252 A N 0.409 123.234 122.820 0.008 0.000 2.307 252 A HA 0.060 4.398 4.320 0.029 0.000 0.218 252 A C 0.361 177.946 177.584 0.002 0.000 1.228 252 A CA 0.598 52.641 52.037 0.010 0.000 0.857 252 A CB -0.322 18.685 19.000 0.012 0.000 0.897 252 A HN 0.521 nan 8.150 nan 0.000 0.495 253 T N -1.680 112.870 114.554 -0.006 0.000 3.398 253 T HA -0.238 4.130 4.350 0.029 0.000 0.408 253 T C 0.989 175.663 174.700 -0.043 0.000 0.769 253 T CA 0.837 62.922 62.100 -0.026 0.000 2.018 253 T CB -2.780 66.064 68.868 -0.039 0.000 1.703 253 T HN 1.522 nan 8.240 nan 0.000 0.639 254 V N -0.538 119.363 119.914 -0.022 0.000 2.379 254 V HA 0.125 4.262 4.120 0.029 0.000 0.245 254 V C 2.836 178.907 176.094 -0.037 0.000 1.044 254 V CA 1.678 63.966 62.300 -0.019 0.000 1.036 254 V CB -1.317 30.505 31.823 -0.001 0.000 0.664 254 V HN 0.936 nan 8.190 nan 0.000 0.453 255 A N 0.965 123.768 122.820 -0.028 0.000 1.908 255 A HA -0.226 4.111 4.320 0.029 0.000 0.218 255 A C 2.387 179.868 177.584 -0.171 0.000 1.181 255 A CA 2.359 54.390 52.037 -0.010 0.000 0.627 255 A CB -0.714 18.341 19.000 0.091 0.000 0.818 255 A HN 0.629 nan 8.150 nan 0.000 0.445 256 R N 0.148 120.432 120.500 -0.360 0.000 2.075 256 R HA -0.110 4.248 4.340 0.029 0.000 0.232 256 R C 1.466 177.526 176.300 -0.399 0.000 1.126 256 R CA 1.963 57.641 56.100 -0.704 0.000 0.963 256 R CB -0.711 29.244 30.300 -0.575 0.000 0.858 256 R HN 0.456 nan 8.270 nan 0.000 0.435 257 D N -0.600 119.672 120.400 -0.214 0.000 2.123 257 D HA -0.136 4.522 4.640 0.029 0.000 0.196 257 D C 1.830 178.056 176.300 -0.123 0.000 0.992 257 D CA 1.574 55.495 54.000 -0.131 0.000 0.833 257 D CB -0.094 40.678 40.800 -0.047 0.000 0.954 257 D HN 0.069 nan 8.370 nan 0.000 0.455 258 V N 0.917 120.776 119.914 -0.092 0.000 2.287 258 V HA -0.275 3.862 4.120 0.029 0.000 0.248 258 V C 2.424 178.461 176.094 -0.095 0.000 1.053 258 V CA 1.921 64.186 62.300 -0.059 0.000 1.027 258 V CB -0.879 30.934 31.823 -0.016 0.000 0.646 258 V HN 0.229 nan 8.190 nan 0.000 0.447 259 A N 0.025 122.772 122.820 -0.123 0.000 1.858 259 A HA -0.125 4.213 4.320 0.029 0.000 0.216 259 A C 2.457 179.875 177.584 -0.277 0.000 1.190 259 A CA 2.219 54.178 52.037 -0.131 0.000 0.617 259 A CB -0.961 18.013 19.000 -0.043 0.000 0.827 259 A HN 0.586 nan 8.150 nan 0.000 0.443 260 A N -0.369 122.221 122.820 -0.383 0.000 1.908 260 A HA -0.108 4.229 4.320 0.029 0.000 0.218 260 A C 2.202 179.538 177.584 -0.413 0.000 1.181 260 A CA 1.633 53.305 52.037 -0.609 0.000 0.627 260 A CB -0.675 18.093 19.000 -0.387 0.000 0.818 260 A HN 0.484 nan 8.150 nan 0.000 0.445 261 L N -1.334 119.756 121.223 -0.221 0.000 2.042 261 L HA -0.245 4.112 4.340 0.029 0.000 0.210 261 L C 2.928 179.719 176.870 -0.131 0.000 1.076 261 L CA 1.690 56.435 54.840 -0.158 0.000 0.749 261 L CB -0.418 41.543 42.059 -0.163 0.000 0.893 261 L HN 0.455 nan 8.230 nan 0.000 0.432 262 M N -0.874 118.645 119.600 -0.136 0.000 2.059 262 M HA -0.258 4.239 4.480 0.029 0.000 0.259 262 M C 2.306 178.553 176.300 -0.088 0.000 1.072 262 M CA 1.944 57.189 55.300 -0.092 0.000 1.117 262 M CB -0.450 32.106 32.600 -0.073 0.000 1.320 262 M HN 0.201 nan 8.290 nan 0.000 0.408 263 E N 0.096 120.196 120.200 -0.167 0.000 2.031 263 E HA -0.181 4.186 4.350 0.029 0.000 0.193 263 E C 1.722 178.367 176.600 0.075 0.000 0.994 263 E CA 1.505 57.837 56.400 -0.114 0.000 0.800 263 E CB 0.073 29.605 29.700 -0.280 0.000 0.752 263 E HN 0.338 nan 8.360 nan 0.000 0.447 264 F N 0.497 120.426 119.950 -0.034 0.000 2.270 264 F HA 0.167 4.709 4.527 0.026 0.000 0.295 264 F C 2.233 178.004 175.800 -0.049 0.000 1.087 264 F CA 0.787 58.764 58.000 -0.039 0.000 1.365 264 F CB -0.199 38.774 39.000 -0.046 0.000 1.056 264 F HN -0.037 nan 8.300 nan 0.000 0.506 265 K N -0.745 119.721 120.400 0.110 0.000 2.358 265 K HA 0.281 4.619 4.320 0.029 0.000 0.200 265 K C 1.177 177.777 176.600 -0.001 0.000 1.030 265 K CA 0.632 56.932 56.287 0.023 0.000 1.097 265 K CB 0.272 32.745 32.500 -0.046 0.000 0.862 265 K HN 0.259 nan 8.250 nan 0.000 0.534 266 G N 1.711 110.515 108.800 0.005 0.000 2.155 266 G HA2 -0.259 3.719 3.960 0.029 0.000 0.257 266 G HA3 -0.259 3.719 3.960 0.029 0.000 0.257 266 G C 0.029 174.918 174.900 -0.017 0.000 0.983 266 G CA 0.259 45.358 45.100 -0.002 0.000 0.676 266 G HN 0.196 nan 8.290 nan 0.000 0.528 267 L N 1.411 122.613 121.223 -0.035 0.000 2.452 267 L HA 0.405 4.763 4.340 0.029 0.000 0.267 267 L C 1.697 178.554 176.870 -0.022 0.000 1.188 267 L CA 0.141 54.961 54.840 -0.033 0.000 0.821 267 L CB 0.708 42.733 42.059 -0.055 0.000 1.102 267 L HN 0.490 nan 8.230 nan 0.000 0.470 268 S N 1.477 117.171 115.700 -0.009 0.000 2.596 268 S HA 0.026 4.514 4.470 0.029 0.000 0.260 268 S C 0.906 175.505 174.600 -0.002 0.000 1.336 268 S CA -0.577 57.620 58.200 -0.005 0.000 0.993 268 S CB 0.756 63.956 63.200 0.001 0.000 0.923 268 S HN 0.571 nan 8.310 nan 0.000 0.567 269 L N 0.938 122.162 121.223 0.001 0.000 2.042 269 L HA -0.082 4.276 4.340 0.029 0.000 0.210 269 L C 2.629 179.511 176.870 0.020 0.000 1.076 269 L CA 2.077 56.922 54.840 0.008 0.000 0.749 269 L CB -0.672 41.393 42.059 0.009 0.000 0.893 269 L HN 0.938 nan 8.230 nan 0.000 0.432 270 K N -0.589 119.823 120.400 0.021 0.000 2.025 270 K HA -0.195 4.142 4.320 0.029 0.000 0.207 270 K C 1.929 178.559 176.600 0.050 0.000 1.049 270 K CA 1.754 58.061 56.287 0.033 0.000 0.933 270 K CB -0.103 32.410 32.500 0.023 0.000 0.714 270 K HN 0.453 nan 8.250 nan 0.000 0.438 271 E N 0.313 120.539 120.200 0.044 0.000 2.038 271 E HA -0.206 4.161 4.350 0.029 0.000 0.195 271 E C 2.023 178.681 176.600 0.096 0.000 1.000 271 E CA 1.374 57.815 56.400 0.068 0.000 0.803 271 E CB -0.213 29.514 29.700 0.045 0.000 0.750 271 E HN 0.418 nan 8.360 nan 0.000 0.448 272 A N 1.500 124.348 122.820 0.047 0.000 1.865 272 A HA -0.174 4.163 4.320 0.029 0.000 0.217 272 A C 2.425 180.060 177.584 0.084 0.000 1.191 272 A CA 1.984 54.043 52.037 0.037 0.000 0.623 272 A CB -0.908 18.081 19.000 -0.017 0.000 0.826 272 A HN 0.305 nan 8.150 nan 0.000 0.444 273 A N -0.269 122.588 122.820 0.061 0.000 1.902 273 A HA -0.175 4.163 4.320 0.029 0.000 0.217 273 A C 1.772 179.395 177.584 0.064 0.000 1.181 273 A CA 2.011 54.081 52.037 0.054 0.000 0.623 273 A CB -0.647 18.379 19.000 0.043 0.000 0.818 273 A HN 0.460 nan 8.150 nan 0.000 0.443 274 D N -1.234 119.225 120.400 0.098 0.000 2.117 274 D HA -0.114 4.543 4.640 0.029 0.000 0.197 274 D C 1.572 177.957 176.300 0.143 0.000 0.987 274 D CA 1.045 55.126 54.000 0.135 0.000 0.829 274 D CB -0.391 40.505 40.800 0.160 0.000 0.961 274 D HN 0.478 nan 8.370 nan 0.000 0.460 275 F N 0.945 120.911 119.950 0.025 0.000 2.069 275 F HA -0.242 4.300 4.527 0.025 0.000 0.298 275 F C 2.243 178.041 175.800 -0.003 0.000 1.113 275 F CA 1.152 59.163 58.000 0.019 0.000 1.214 275 F CB -0.194 38.812 39.000 0.011 0.000 0.978 275 F HN -0.194 nan 8.300 nan 0.000 0.474 276 V N 0.572 120.635 119.914 0.249 0.000 2.287 276 V HA -0.333 3.805 4.120 0.029 0.000 0.248 276 V C 2.356 178.435 176.094 -0.024 0.000 1.053 276 V CA 1.683 64.056 62.300 0.122 0.000 1.027 276 V CB -0.612 31.263 31.823 0.087 0.000 0.646 276 V HN 0.322 nan 8.190 nan 0.000 0.447 277 I N -0.167 120.343 120.570 -0.099 0.000 2.233 277 I HA -0.144 4.043 4.170 0.029 0.000 0.243 277 I C 2.060 177.963 176.117 -0.357 0.000 1.093 277 I CA 1.901 63.042 61.300 -0.266 0.000 1.380 277 I CB -1.182 36.568 38.000 -0.418 0.000 1.067 277 I HN 0.435 nan 8.210 nan 0.000 0.413 278 H N -0.285 118.743 119.070 -0.071 0.000 2.549 278 H HA 0.147 4.722 4.556 0.032 0.000 0.279 278 H C 1.255 176.477 175.328 -0.176 0.000 1.018 278 H CA 0.046 56.030 56.048 -0.106 0.000 1.175 278 H CB 0.733 30.438 29.762 -0.095 0.000 1.485 278 H HN 0.272 nan 8.280 nan 0.000 0.543 279 E N -0.132 119.954 120.200 -0.190 0.000 2.940 279 E HA 0.173 4.541 4.350 0.029 0.000 0.203 279 E C 1.001 177.451 176.600 -0.250 0.000 0.995 279 E CA 0.094 56.283 56.400 -0.353 0.000 1.396 279 E CB 0.631 29.779 29.700 -0.919 0.000 1.310 279 E HN 0.101 nan 8.360 nan 0.000 0.613 280 R N 1.026 121.413 120.500 -0.189 0.000 2.515 280 R HA 0.324 4.681 4.340 0.029 0.000 0.294 280 R C -0.087 176.196 176.300 -0.028 0.000 1.021 280 R CA 0.089 56.152 56.100 -0.062 0.000 1.081 280 R CB 0.639 30.974 30.300 0.058 0.000 1.263 280 R HN 0.007 nan 8.270 nan 0.000 0.557 281 T N 1.056 115.582 114.554 -0.047 0.000 2.932 281 T HA 0.436 4.803 4.350 0.029 0.000 0.318 281 T C -2.920 171.765 174.700 -0.025 0.000 1.265 281 T CA -1.612 60.471 62.100 -0.028 0.000 1.036 281 T CB 2.131 70.982 68.868 -0.029 0.000 1.209 281 T HN -0.139 nan 8.240 nan 0.000 0.484 282 P HA 0.265 nan 4.420 nan 0.000 0.279 282 P C -0.763 176.542 177.300 0.009 0.000 1.239 282 P CA -0.716 62.383 63.100 -0.001 0.000 0.789 282 P CB 0.374 32.077 31.700 0.004 0.000 0.933 283 K N 2.213 122.624 120.400 0.019 0.000 2.550 283 K HA 0.014 4.352 4.320 0.029 0.000 0.280 283 K C 0.916 177.541 176.600 0.041 0.000 0.987 283 K CA 1.013 57.323 56.287 0.038 0.000 1.048 283 K CB -1.354 31.168 32.500 0.037 0.000 0.879 283 K HN 0.820 nan 8.250 nan 0.000 0.491 284 G N 2.061 110.896 108.800 0.059 0.000 2.159 284 G HA2 -0.336 3.642 3.960 0.029 0.000 0.256 284 G HA3 -0.336 3.642 3.960 0.029 0.000 0.256 284 G C 0.614 175.545 174.900 0.051 0.000 0.977 284 G CA 1.007 46.144 45.100 0.063 0.000 0.652 284 G HN 1.040 nan 8.290 nan 0.000 0.531 285 T N -3.724 110.855 114.554 0.041 0.000 2.978 285 T HA 0.557 4.924 4.350 0.029 0.000 0.248 285 T C 0.672 175.390 174.700 0.030 0.000 1.018 285 T CA 1.010 63.128 62.100 0.030 0.000 1.026 285 T CB 1.206 70.085 68.868 0.019 0.000 1.032 285 T HN 1.701 nan 8.240 nan 0.000 0.485 286 V N 0.225 120.160 119.914 0.035 0.000 2.891 286 V HA 0.802 4.939 4.120 0.029 0.000 0.304 286 V C -1.000 175.128 176.094 0.057 0.000 1.171 286 V CA -0.024 62.295 62.300 0.031 0.000 0.943 286 V CB 1.585 33.414 31.823 0.011 0.000 1.037 286 V HN 0.624 nan 8.190 nan 0.000 0.427 287 G N 4.807 113.646 108.800 0.065 0.000 2.533 287 G HA2 0.835 4.813 3.960 0.029 0.000 0.304 287 G HA3 0.835 4.813 3.960 0.029 0.000 0.304 287 G C -1.453 173.482 174.900 0.059 0.000 1.263 287 G CA -0.357 44.807 45.100 0.106 0.000 0.964 287 G HN 1.686 nan 8.290 nan 0.000 0.479 288 L N -0.447 120.822 121.223 0.077 0.000 2.415 288 L HA 0.893 5.251 4.340 0.029 0.000 0.256 288 L C -0.726 176.185 176.870 0.068 0.000 1.010 288 L CA -1.247 53.625 54.840 0.053 0.000 0.826 288 L CB 2.022 44.105 42.059 0.040 0.000 1.405 288 L HN 0.772 nan 8.230 nan 0.000 0.410 289 I N -0.378 120.224 120.570 0.052 0.000 2.646 289 I HA 1.053 5.240 4.170 0.029 0.000 0.299 289 I C -0.616 175.530 176.117 0.049 0.000 1.036 289 I CA -0.721 60.612 61.300 0.055 0.000 1.074 289 I CB 1.934 39.960 38.000 0.044 0.000 1.258 289 I HN 1.049 nan 8.210 nan 0.000 0.430 290 A N 4.774 127.625 122.820 0.051 0.000 2.587 290 A HA 0.839 5.176 4.320 0.029 0.000 0.293 290 A C -0.938 176.670 177.584 0.040 0.000 1.087 290 A CA -0.502 51.561 52.037 0.044 0.000 0.692 290 A CB 1.868 20.893 19.000 0.042 0.000 1.291 290 A HN 1.230 nan 8.150 nan 0.000 0.407 291 V N -0.583 119.351 119.914 0.033 0.000 2.864 291 V HA 0.933 5.071 4.120 0.029 0.000 0.314 291 V C 0.144 176.250 176.094 0.020 0.000 1.073 291 V CA -0.146 62.170 62.300 0.027 0.000 0.956 291 V CB 1.314 33.152 31.823 0.024 0.000 1.023 291 V HN 1.579 nan 8.190 nan 0.000 0.435 292 S N 2.010 117.718 115.700 0.014 0.000 2.690 292 S HA 0.747 5.235 4.470 0.029 0.000 0.291 292 S C 1.348 175.951 174.600 0.005 0.000 1.138 292 S CA -0.070 58.135 58.200 0.008 0.000 1.013 292 S CB 1.549 64.751 63.200 0.003 0.000 1.053 292 S HN 1.951 nan 8.310 nan 0.000 0.539 293 A N 1.503 124.325 122.820 0.004 0.000 1.958 293 A HA -0.004 4.333 4.320 0.029 0.000 0.221 293 A C 2.199 179.781 177.584 -0.003 0.000 1.178 293 A CA 2.130 54.169 52.037 0.003 0.000 0.642 293 A CB -1.583 17.420 19.000 0.005 0.000 0.816 293 A HN 1.481 nan 8.150 nan 0.000 0.453 294 A N -2.638 120.178 122.820 -0.006 0.000 2.208 294 A HA 0.420 4.757 4.320 0.029 0.000 0.209 294 A C 1.768 179.343 177.584 -0.016 0.000 1.161 294 A CA 1.269 53.299 52.037 -0.012 0.000 0.782 294 A CB -0.592 18.401 19.000 -0.011 0.000 0.816 294 A HN 1.912 nan 8.150 nan 0.000 0.477 295 G N -1.149 107.645 108.800 -0.010 0.000 2.192 295 G HA2 -0.138 3.840 3.960 0.029 0.000 0.193 295 G HA3 -0.138 3.840 3.960 0.029 0.000 0.193 295 G C -0.215 174.685 174.900 -0.001 0.000 0.999 295 G CA -0.022 45.074 45.100 -0.007 0.000 0.659 295 G HN 0.355 nan 8.290 nan 0.000 0.503 296 E N 0.254 120.451 120.200 -0.004 0.000 2.373 296 E HA 0.507 4.874 4.350 0.029 0.000 0.267 296 E C 0.377 176.983 176.600 0.009 0.000 1.032 296 E CA 0.107 56.504 56.400 -0.005 0.000 0.889 296 E CB 1.218 30.914 29.700 -0.007 0.000 0.984 296 E HN 0.471 nan 8.360 nan 0.000 0.425 297 I N 1.398 121.975 120.570 0.012 0.000 2.406 297 I HA 0.450 4.638 4.170 0.029 0.000 0.290 297 I C -0.312 175.827 176.117 0.037 0.000 0.999 297 I CA -0.681 60.641 61.300 0.036 0.000 1.124 297 I CB 1.799 39.839 38.000 0.065 0.000 1.289 297 I HN 0.381 nan 8.210 nan 0.000 0.441 298 A N 6.975 129.824 122.820 0.049 0.000 2.414 298 A HA 0.878 5.215 4.320 0.029 0.000 0.306 298 A C -0.518 177.113 177.584 0.080 0.000 1.054 298 A CA -0.522 51.550 52.037 0.058 0.000 0.724 298 A CB 1.525 20.553 19.000 0.047 0.000 1.267 298 A HN 0.787 nan 8.150 nan 0.000 0.418 299 M N 3.347 123.011 119.600 0.107 0.000 3.402 299 M HA 0.214 4.711 4.480 0.029 0.000 0.372 299 M C -2.630 173.805 176.300 0.225 0.000 1.610 299 M CA -1.185 54.206 55.300 0.152 0.000 0.650 299 M CB 1.293 33.990 32.600 0.161 0.000 1.421 299 M HN 0.470 nan 8.290 nan 0.000 0.493 300 P HA 0.393 nan 4.420 nan 0.000 0.272 300 P C -1.049 176.364 177.300 0.189 0.000 1.230 300 P CA 0.111 63.266 63.100 0.092 0.000 0.788 300 P CB 0.493 32.195 31.700 0.003 0.000 0.949 301 F N -1.322 118.616 119.950 -0.021 0.000 2.665 301 F HA 0.481 5.024 4.527 0.027 0.000 0.308 301 F C -0.102 175.697 175.800 -0.003 0.000 1.112 301 F CA -1.172 56.797 58.000 -0.051 0.000 0.972 301 F CB 0.455 39.447 39.000 -0.013 0.000 1.295 301 F HN 0.181 nan 8.300 nan 0.000 0.440 302 N N -1.030 117.726 118.700 0.093 0.000 2.234 302 N HA 0.172 4.929 4.740 0.029 0.000 0.227 302 N C -0.225 175.393 175.510 0.179 0.000 1.151 302 N CA 0.184 53.297 53.050 0.105 0.000 0.865 302 N CB -0.035 38.467 38.487 0.026 0.000 1.066 302 N HN 0.797 nan 8.380 nan 0.000 0.515 303 T N -4.193 110.547 114.554 0.310 0.000 2.849 303 T HA 0.254 4.621 4.350 0.029 0.000 0.276 303 T C 1.159 176.057 174.700 0.330 0.000 0.971 303 T CA -0.358 61.893 62.100 0.251 0.000 0.949 303 T CB 0.612 69.577 68.868 0.161 0.000 1.093 303 T HN -0.003 nan 8.240 nan 0.000 0.545 304 T N 0.124 114.816 114.554 0.229 0.000 2.867 304 T HA 0.298 4.665 4.350 0.029 0.000 0.268 304 T C 1.010 175.950 174.700 0.400 0.000 1.057 304 T CA 0.986 63.254 62.100 0.280 0.000 1.136 304 T CB -0.534 68.467 68.868 0.223 0.000 0.874 304 T HN 1.011 nan 8.240 nan 0.000 0.466 305 G N -0.328 108.547 108.800 0.125 0.000 2.663 305 G HA2 0.651 4.629 3.960 0.029 0.000 0.299 305 G HA3 0.651 4.629 3.960 0.029 0.000 0.299 305 G C -1.923 172.482 174.900 -0.825 0.000 1.372 305 G CA -0.850 44.045 45.100 -0.342 0.000 0.781 305 G HN 0.222 nan 8.290 nan 0.000 0.491 306 M N 0.685 119.602 119.600 -1.139 0.000 2.310 306 M HA 0.429 4.926 4.480 0.029 0.000 0.242 306 M C -1.668 174.237 176.300 -0.659 0.000 1.000 306 M CA -0.592 54.199 55.300 -0.848 0.000 0.970 306 M CB 0.997 33.036 32.600 -0.934 0.000 2.191 306 M HN 0.382 nan 8.290 nan 0.000 0.470 307 F N 5.603 125.334 119.950 -0.366 0.000 2.590 307 F HA 0.255 4.798 4.527 0.027 0.000 0.389 307 F C 1.009 176.682 175.800 -0.211 0.000 1.049 307 F CA 0.778 58.608 58.000 -0.283 0.000 1.199 307 F CB 0.247 39.116 39.000 -0.217 0.000 1.058 307 F HN 0.507 nan 8.300 nan 0.000 0.556 308 R N 2.216 122.696 120.500 -0.033 0.000 2.734 308 R HA 0.963 5.321 4.340 0.029 0.000 0.271 308 R C -2.019 174.275 176.300 -0.011 0.000 1.021 308 R CA -1.367 54.716 56.100 -0.028 0.000 0.893 308 R CB 1.928 32.195 30.300 -0.055 0.000 1.244 308 R HN 0.611 nan 8.270 nan 0.000 0.464 309 A N 0.334 123.154 122.820 0.001 0.000 2.594 309 A HA 0.745 5.082 4.320 0.029 0.000 0.296 309 A C -1.103 176.487 177.584 0.010 0.000 1.061 309 A CA -0.275 51.759 52.037 -0.006 0.000 0.689 309 A CB 1.112 20.103 19.000 -0.016 0.000 1.280 309 A HN 1.446 nan 8.150 nan 0.000 0.406 310 C N -0.234 119.067 119.300 0.003 0.000 3.285 310 C HA 1.065 5.542 4.460 0.029 0.000 0.325 310 C C -0.324 174.675 174.990 0.015 0.000 1.304 310 C CA 0.095 59.137 59.018 0.040 0.000 1.319 310 C CB 0.867 28.674 27.740 0.112 0.000 1.640 310 C HN 2.760 nan 8.230 nan 0.000 0.477 311 A N 1.005 123.859 122.820 0.057 0.000 2.601 311 A HA 1.000 5.337 4.320 0.029 0.000 0.291 311 A C -0.480 177.159 177.584 0.092 0.000 1.075 311 A CA 0.261 52.331 52.037 0.055 0.000 0.671 311 A CB 1.191 20.191 19.000 -0.001 0.000 1.277 311 A HN 2.515 nan 8.150 nan 0.000 0.417 312 T N -2.387 112.229 114.554 0.103 0.000 2.896 312 T HA 0.565 4.932 4.350 0.029 0.000 0.297 312 T C 0.601 175.333 174.700 0.053 0.000 1.108 312 T CA 0.179 62.327 62.100 0.080 0.000 1.004 312 T CB 1.759 70.686 68.868 0.097 0.000 1.159 312 T HN 0.767 nan 8.240 nan 0.000 0.499 313 E N 0.214 120.433 120.200 0.031 0.000 2.118 313 E HA -0.202 4.166 4.350 0.029 0.000 0.195 313 E C 0.921 177.536 176.600 0.025 0.000 0.992 313 E CA 1.516 57.928 56.400 0.019 0.000 0.804 313 E CB -0.121 29.581 29.700 0.003 0.000 0.741 313 E HN 0.658 nan 8.360 nan 0.000 0.458 314 D N -1.467 118.953 120.400 0.032 0.000 2.378 314 D HA -0.011 4.646 4.640 0.029 0.000 0.222 314 D C 1.113 177.446 176.300 0.056 0.000 0.980 314 D CA 1.155 55.176 54.000 0.036 0.000 0.907 314 D CB 0.548 41.365 40.800 0.028 0.000 0.899 314 D HN 0.446 nan 8.370 nan 0.000 0.527 315 G N -0.704 108.139 108.800 0.072 0.000 2.380 315 G HA2 -0.256 3.721 3.960 0.029 0.000 0.197 315 G HA3 -0.256 3.721 3.960 0.029 0.000 0.197 315 G C 0.156 175.114 174.900 0.096 0.000 1.001 315 G CA -0.244 44.897 45.100 0.068 0.000 0.668 315 G HN 0.303 nan 8.290 nan 0.000 0.483 316 Y N 2.910 123.213 120.300 0.005 0.000 2.712 316 Y HA 0.400 4.967 4.550 0.028 0.000 0.333 316 Y C 0.574 176.479 175.900 0.009 0.000 1.225 316 Y CA 0.501 58.605 58.100 0.008 0.000 1.499 316 Y CB 0.790 39.255 38.460 0.009 0.000 1.288 316 Y HN 0.842 nan 8.280 nan 0.000 0.575 317 S N 5.241 120.544 115.700 -0.661 0.000 2.562 317 S HA 0.482 4.970 4.470 0.029 0.000 0.274 317 S C -1.516 172.680 174.600 -0.673 0.000 1.160 317 S CA -0.924 56.941 58.200 -0.558 0.000 0.933 317 S CB 1.237 64.303 63.200 -0.223 0.000 1.100 317 S HN 0.799 nan 8.310 nan 0.000 0.468 318 E N 2.563 122.445 120.200 -0.530 0.000 2.277 318 E HA 0.758 5.126 4.350 0.029 0.000 0.266 318 E C -0.738 175.786 176.600 -0.127 0.000 0.901 318 E CA -1.226 55.011 56.400 -0.271 0.000 0.782 318 E CB 1.753 31.364 29.700 -0.148 0.000 1.228 318 E HN 0.795 nan 8.360 nan 0.000 0.424 319 I N -0.035 120.490 120.570 -0.075 0.000 2.603 319 I HA 0.877 5.065 4.170 0.029 0.000 0.300 319 I C -1.136 174.966 176.117 -0.024 0.000 1.017 319 I CA -0.495 60.782 61.300 -0.039 0.000 1.098 319 I CB 1.946 39.928 38.000 -0.031 0.000 1.279 319 I HN 0.806 nan 8.210 nan 0.000 0.437 320 A N 5.251 128.048 122.820 -0.038 0.000 2.588 320 A HA 0.812 5.149 4.320 0.029 0.000 0.290 320 A C -0.312 177.138 177.584 -0.223 0.000 1.136 320 A CA -0.516 51.481 52.037 -0.067 0.000 0.681 320 A CB 0.940 19.942 19.000 0.002 0.000 1.282 320 A HN 0.824 nan 8.150 nan 0.000 0.421 321 I N -2.123 118.223 120.570 -0.374 0.000 3.990 321 I HA 0.190 4.378 4.170 0.029 0.000 0.275 321 I C 0.088 175.696 176.117 -0.847 0.000 1.157 321 I CA -0.143 60.613 61.300 -0.907 0.000 1.338 321 I CB 0.037 37.104 38.000 -1.555 0.000 1.588 321 I HN 0.531 nan 8.210 nan 0.000 0.441 322 W N 2.579 123.835 121.300 -0.074 0.000 2.481 322 W HA 0.417 5.095 4.660 0.030 0.000 0.369 322 W C -2.348 174.316 176.519 0.242 0.000 1.235 322 W CA -1.742 55.646 57.345 0.073 0.000 1.344 322 W CB -0.706 28.772 29.460 0.030 0.000 1.360 322 W HN -0.291 nan 8.180 nan 0.000 0.658 323 P HA 0.021 nan 4.420 nan 0.000 0.269 323 P C 0.210 177.634 177.300 0.207 0.000 1.209 323 P CA 0.247 63.530 63.100 0.304 0.000 0.776 323 P CB 0.330 32.079 31.700 0.082 0.000 0.876 324 T N -0.674 113.971 114.554 0.151 0.000 2.856 324 T HA 0.423 4.791 4.350 0.029 0.000 0.306 324 T C 0.164 174.910 174.700 0.077 0.000 1.062 324 T CA -0.006 62.165 62.100 0.117 0.000 1.083 324 T CB 0.446 69.378 68.868 0.107 0.000 0.984 324 T HN 0.519 nan 8.240 nan 0.000 0.542 325 T N 0.000 114.594 114.554 0.066 0.000 3.816 325 T HA 0.000 4.367 4.350 0.029 0.000 0.228 325 T CA 0.000 62.124 62.100 0.041 0.000 1.349 325 T CB 0.000 68.891 68.868 0.038 0.000 0.612 325 T HN 0.000 nan 8.240 nan 0.000 0.658