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 1amx_1_A DATA FIRST_RESID 169 DATA SEQUENCE TSSVFYYKTG DMLPEDTTHV RWFLNINNEK SYVSKDITIK DQIQGGQQLD DATA SEQUENCE LSTLNINVTG THSNYYSGQS AITDFEKAFP GSKITVDNTK NTIDVTIPQG DATA SEQUENCE YGSYNSFSIN YKTKITNEQQ KEFVNNSQAW YQEHGKEEVN GKSFNHTVHN 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 169 T HA 0.000 nan 4.350 nan 0.000 0.228 169 T C 0.000 174.714 174.700 0.024 0.000 1.109 169 T CA 0.000 62.113 62.100 0.022 0.000 1.349 169 T CB 0.000 68.877 68.868 0.015 0.000 0.612 170 S N 1.697 117.408 115.700 0.019 0.000 2.584 170 S HA 0.102 nan 4.470 nan 0.000 0.273 170 S C -0.923 173.697 174.600 0.033 0.000 1.311 170 S CA -0.049 58.160 58.200 0.015 0.000 1.034 170 S CB 0.518 63.717 63.200 -0.002 0.000 0.939 170 S HN -0.246 8.073 8.310 0.015 0.000 0.513 171 S N 1.366 117.091 115.700 0.041 0.000 2.467 171 S HA 0.016 nan 4.470 nan 0.000 0.320 171 S C -2.210 172.451 174.600 0.101 0.000 0.940 171 S CA 0.711 58.956 58.200 0.075 0.000 0.896 171 S CB 0.676 63.933 63.200 0.094 0.000 1.172 171 S HN 0.073 8.400 8.310 0.028 0.000 0.450 172 V N 6.697 126.678 119.914 0.112 0.000 2.488 172 V HA 0.419 nan 4.120 nan 0.000 0.293 172 V C -0.202 176.005 176.094 0.188 0.000 1.027 172 V CA -0.177 62.221 62.300 0.164 0.000 0.862 172 V CB 1.811 33.694 31.823 0.100 0.000 1.008 172 V HN 0.526 8.773 8.190 0.094 0.000 0.428 173 F N 8.891 128.877 119.950 0.061 0.000 2.091 173 F HA -0.233 nan 4.527 nan 0.000 0.299 173 F C -1.410 174.328 175.800 -0.103 0.000 1.103 173 F CA 3.107 61.072 58.000 -0.058 0.000 1.228 173 F CB 1.016 39.905 39.000 -0.186 0.000 0.984 173 F HN 0.382 8.918 8.300 0.394 0.000 0.477 174 Y N -4.714 115.511 120.300 -0.124 0.000 2.504 174 Y HA 0.229 nan 4.550 nan 0.000 0.344 174 Y C -3.033 172.712 175.900 -0.258 0.000 1.023 174 Y CA -1.194 56.706 58.100 -0.334 0.000 1.020 174 Y CB 3.316 41.493 38.460 -0.473 0.000 1.282 174 Y HN -0.715 7.673 8.280 0.181 0.000 0.454 175 Y N 0.987 120.576 120.300 -1.185 0.000 2.604 175 Y HA 0.370 nan 4.550 nan 0.000 0.331 175 Y C -3.120 172.329 175.900 -0.752 0.000 1.158 175 Y CA -1.878 55.673 58.100 -0.914 0.000 1.056 175 Y CB 3.339 41.618 38.460 -0.301 0.000 1.330 175 Y HN 0.117 7.733 8.280 -1.107 0.000 0.457 176 K N 2.664 122.873 120.400 -0.319 0.000 2.244 176 K HA 0.589 nan 4.320 nan 0.000 0.260 176 K C -1.288 175.346 176.600 0.057 0.000 0.951 176 K CA -0.901 55.333 56.287 -0.088 0.000 0.826 176 K CB 1.989 34.554 32.500 0.109 0.000 1.108 176 K HN 0.270 8.497 8.250 -0.039 0.000 0.433 177 T N 4.812 119.374 114.554 0.013 0.000 2.812 177 T HA 0.438 nan 4.350 nan 0.000 0.294 177 T C -2.376 172.331 174.700 0.011 0.000 1.159 177 T CA -1.808 60.133 62.100 -0.265 0.000 1.008 177 T CB 3.111 71.929 68.868 -0.084 0.000 1.289 177 T HN 0.729 9.014 8.240 0.076 0.000 0.514 178 G N -0.289 108.420 108.800 -0.152 0.000 2.523 178 G HA2 0.531 nan 3.960 nan 0.000 0.291 178 G HA3 0.531 nan 3.960 nan 0.000 0.291 178 G C -2.606 172.248 174.900 -0.077 0.000 1.450 178 G CA 0.160 45.201 45.100 -0.098 0.000 0.790 178 G HN -0.020 8.030 8.290 -0.400 0.000 0.496 179 D N -3.055 117.234 120.400 -0.184 0.000 2.713 179 D HA 0.152 nan 4.640 nan 0.000 0.306 179 D C -2.109 174.098 176.300 -0.155 0.000 1.299 179 D CA -1.245 52.701 54.000 -0.090 0.000 0.823 179 D CB 2.292 43.102 40.800 0.018 0.000 1.353 179 D HN 0.293 8.455 8.370 -0.347 0.000 0.447 180 M N -0.913 118.643 119.600 -0.073 0.000 2.197 180 M HA 0.197 nan 4.480 nan 0.000 0.301 180 M C -1.464 174.821 176.300 -0.025 0.000 0.987 180 M CA -1.341 53.917 55.300 -0.070 0.000 0.921 180 M CB 2.739 35.311 32.600 -0.046 0.000 1.569 180 M HN 0.093 8.367 8.290 -0.026 0.000 0.431 181 L N 5.652 126.861 121.223 -0.023 0.000 2.410 181 L HA 0.269 nan 4.340 nan 0.000 0.273 181 L C 0.315 177.185 176.870 -0.000 0.000 1.152 181 L CA -2.986 51.850 54.840 -0.006 0.000 0.855 181 L CB -0.536 41.519 42.059 -0.008 0.000 1.129 181 L HN 0.339 8.546 8.230 -0.038 0.000 0.463 182 P HA -0.109 nan 4.420 nan 0.000 0.222 182 P C -0.225 177.080 177.300 0.010 0.000 1.147 182 P CA 1.800 64.906 63.100 0.010 0.000 0.790 182 P CB 0.194 31.900 31.700 0.010 0.000 0.780 183 E N -4.268 115.936 120.200 0.007 0.000 2.489 183 E HA -0.094 nan 4.350 nan 0.000 0.193 183 E C -0.529 176.079 176.600 0.013 0.000 1.057 183 E CA -0.024 56.381 56.400 0.008 0.000 0.866 183 E CB -0.614 29.087 29.700 0.003 0.000 0.916 183 E HN -0.114 8.204 8.360 0.004 0.045 0.500 184 D N 1.183 121.593 120.400 0.017 0.000 2.472 184 D HA 0.162 nan 4.640 nan 0.000 0.248 184 D C -0.094 176.226 176.300 0.035 0.000 1.271 184 D CA 0.108 54.131 54.000 0.038 0.000 0.888 184 D CB 1.191 42.012 40.800 0.036 0.000 1.337 184 D HN -0.425 7.758 8.370 0.011 0.193 0.526 185 T N -3.284 111.283 114.554 0.022 0.000 3.215 185 T HA -0.008 nan 4.350 nan 0.000 0.254 185 T C 0.743 175.420 174.700 -0.038 0.000 1.149 185 T CA 1.041 63.141 62.100 -0.000 0.000 1.042 185 T CB -0.788 68.086 68.868 0.011 0.000 0.966 185 T HN 0.104 8.359 8.240 0.025 0.000 0.534 186 T N -2.141 112.389 114.554 -0.041 0.000 3.044 186 T HA 0.271 nan 4.350 nan 0.000 0.260 186 T C -1.259 173.196 174.700 -0.408 0.000 1.019 186 T CA 0.186 62.178 62.100 -0.180 0.000 0.921 186 T CB 0.744 69.510 68.868 -0.169 0.000 1.053 186 T HN -0.436 7.963 8.240 0.039 -0.135 0.533 187 H N 0.732 119.722 119.070 -0.134 0.000 2.768 187 H HA 0.606 nan 4.556 nan 0.000 0.371 187 H C -1.125 174.067 175.328 -0.226 0.000 1.151 187 H CA -0.441 55.515 56.048 -0.155 0.000 1.165 187 H CB 3.643 33.343 29.762 -0.103 0.000 1.722 187 H HN -0.686 7.601 8.280 0.011 0.000 0.543 188 V N 2.603 122.422 119.914 -0.158 0.000 2.495 188 V HA 0.263 nan 4.120 nan 0.000 0.298 188 V C -1.311 174.505 176.094 -0.463 0.000 1.031 188 V CA -1.177 60.900 62.300 -0.371 0.000 0.871 188 V CB 1.710 33.248 31.823 -0.475 0.000 0.988 188 V HN 0.541 8.677 8.190 -0.089 0.000 0.432 189 R N 4.640 124.812 120.500 -0.547 0.000 2.368 189 R HA 0.558 nan 4.340 nan 0.000 0.302 189 R C -1.114 174.629 176.300 -0.928 0.000 1.002 189 R CA -0.927 54.812 56.100 -0.601 0.000 0.929 189 R CB 1.944 32.008 30.300 -0.392 0.000 1.073 189 R HN 0.864 8.856 8.270 -0.463 0.000 0.464 190 W N 2.076 122.882 121.300 -0.823 0.000 2.736 190 W HA 0.557 nan 4.660 nan 0.000 0.335 190 W C -1.239 174.636 176.519 -1.072 0.000 1.059 190 W CA -1.244 55.620 57.345 -0.801 0.000 1.226 190 W CB 3.488 32.395 29.460 -0.921 0.000 1.416 190 W HN 0.864 8.538 8.180 -0.844 0.000 0.505 191 F N -0.177 119.742 119.950 -0.052 0.000 2.536 191 F HA 0.482 nan 4.527 nan 0.000 0.322 191 F C -1.488 174.264 175.800 -0.080 0.000 1.144 191 F CA -1.135 56.809 58.000 -0.093 0.000 0.924 191 F CB 2.606 41.531 39.000 -0.124 0.000 1.181 191 F HN 0.910 9.365 8.300 0.259 0.000 0.438 192 L N 3.942 125.244 121.223 0.131 0.000 2.264 192 L HA 0.329 nan 4.340 nan 0.000 0.287 192 L C -1.450 175.437 176.870 0.028 0.000 1.039 192 L CA -0.841 54.080 54.840 0.134 0.000 0.829 192 L CB 0.104 42.294 42.059 0.219 0.000 1.211 192 L HN 1.034 9.232 8.230 0.126 0.107 0.427 193 N N 6.177 124.746 118.700 -0.218 0.000 2.501 193 N HA 0.515 nan 4.740 nan 0.000 0.245 193 N C -1.344 174.067 175.510 -0.165 0.000 0.974 193 N CA -0.553 52.313 53.050 -0.307 0.000 0.941 193 N CB 1.027 39.077 38.487 -0.728 0.000 1.122 193 N HN 0.413 8.519 8.380 -0.457 0.000 0.507 194 I N 3.104 123.643 120.570 -0.051 0.000 2.377 194 I HA 0.157 nan 4.170 nan 0.000 0.293 194 I C -0.405 175.519 176.117 -0.321 0.000 0.987 194 I CA -0.951 60.265 61.300 -0.140 0.000 1.185 194 I CB 1.548 39.502 38.000 -0.076 0.000 1.341 194 I HN 0.980 9.081 8.210 -0.011 0.102 0.455 195 N N 6.847 125.001 118.700 -0.911 0.000 2.696 195 N HA -0.450 nan 4.740 nan 0.000 0.256 195 N C 0.276 175.538 175.510 -0.413 0.000 1.031 195 N CA 0.933 53.386 53.050 -0.996 0.000 0.730 195 N CB -1.306 36.861 38.487 -0.533 0.000 0.894 195 N HN 0.495 8.085 8.380 -1.316 0.000 0.544 196 N N -1.194 117.313 118.700 -0.322 0.000 2.348 196 N HA -0.322 nan 4.740 nan 0.000 0.185 196 N C 0.433 175.910 175.510 -0.055 0.000 1.019 196 N CA 2.853 55.831 53.050 -0.120 0.000 0.880 196 N CB -0.178 38.300 38.487 -0.014 0.000 0.965 196 N HN -0.182 7.939 8.380 -0.432 0.000 0.437 197 E N -3.986 116.191 120.200 -0.038 0.000 2.501 197 E HA 0.134 nan 4.350 nan 0.000 0.201 197 E C -0.999 175.635 176.600 0.055 0.000 1.016 197 E CA -1.530 54.890 56.400 0.033 0.000 0.920 197 E CB 0.193 29.942 29.700 0.082 0.000 1.023 197 E HN -0.365 7.886 8.360 -0.092 0.054 0.474 198 K N -1.830 118.578 120.400 0.013 0.000 3.148 198 K HA -0.366 nan 4.320 nan 0.000 0.267 198 K C -0.486 176.202 176.600 0.146 0.000 0.996 198 K CA 0.807 57.130 56.287 0.061 0.000 0.737 198 K CB -2.121 30.429 32.500 0.084 0.000 1.308 198 K HN -0.146 7.930 8.250 -0.061 0.138 0.470 199 S N -2.033 113.752 115.700 0.141 0.000 2.614 199 S HA -0.000 nan 4.470 nan 0.000 0.265 199 S C -0.851 173.761 174.600 0.020 0.000 1.303 199 S CA -0.417 57.893 58.200 0.185 0.000 1.000 199 S CB 0.998 64.369 63.200 0.284 0.000 0.935 199 S HN -0.370 8.347 8.310 0.123 -0.333 0.551 200 Y N 1.808 122.020 120.300 -0.147 0.000 2.336 200 Y HA 0.036 nan 4.550 nan 0.000 0.331 200 Y C -2.031 173.818 175.900 -0.085 0.000 1.211 200 Y CA 1.338 59.209 58.100 -0.383 0.000 1.346 200 Y CB 1.037 39.281 38.460 -0.360 0.000 1.271 200 Y HN 0.151 8.584 8.280 0.254 0.000 0.538 201 V N 6.858 126.320 119.914 -0.753 0.000 2.540 201 V HA 0.234 nan 4.120 nan 0.000 0.302 201 V C -1.504 174.297 176.094 -0.487 0.000 1.035 201 V CA -1.465 60.624 62.300 -0.352 0.000 0.873 201 V CB 2.283 34.017 31.823 -0.148 0.000 0.992 201 V HN -0.046 7.281 8.190 -1.438 0.000 0.428 202 S N 6.325 121.951 115.700 -0.123 0.000 2.486 202 S HA 0.014 nan 4.470 nan 0.000 0.220 202 S C -0.551 174.039 174.600 -0.016 0.000 1.011 202 S CA 1.404 59.602 58.200 -0.002 0.000 0.921 202 S CB 0.691 63.962 63.200 0.118 0.000 0.785 202 S HN 0.775 9.067 8.310 -0.029 0.000 0.517 203 K N -0.205 120.180 120.400 -0.025 0.000 2.466 203 K HA 0.312 nan 4.320 nan 0.000 0.260 203 K C -1.921 174.681 176.600 0.004 0.000 1.011 203 K CA -1.913 54.373 56.287 -0.002 0.000 0.871 203 K CB 2.414 34.928 32.500 0.023 0.000 1.404 203 K HN -0.864 7.368 8.250 -0.030 0.000 0.450 204 D N -1.180 119.228 120.400 0.013 0.000 2.378 204 D HA 0.078 nan 4.640 nan 0.000 0.238 204 D C -0.123 176.216 176.300 0.065 0.000 1.180 204 D CA 0.528 54.540 54.000 0.020 0.000 0.895 204 D CB 0.394 41.197 40.800 0.005 0.000 1.192 204 D HN 0.005 8.380 8.370 0.009 0.000 0.438 205 I N 1.174 121.780 120.570 0.060 0.000 2.336 205 I HA 0.147 nan 4.170 nan 0.000 0.292 205 I C -0.826 175.329 176.117 0.062 0.000 0.991 205 I CA -0.457 60.907 61.300 0.107 0.000 1.227 205 I CB 1.253 39.292 38.000 0.066 0.000 1.366 205 I HN 0.442 8.663 8.210 0.019 0.000 0.466 206 T N 9.669 124.312 114.554 0.148 0.000 2.841 206 T HA 0.672 nan 4.350 nan 0.000 0.285 206 T C -1.619 173.208 174.700 0.212 0.000 0.991 206 T CA -0.531 61.643 62.100 0.124 0.000 0.966 206 T CB 1.300 70.219 68.868 0.085 0.000 0.962 206 T HN 0.634 9.028 8.240 0.257 0.000 0.438 207 I N 5.947 126.562 120.570 0.074 0.000 2.465 207 I HA 0.682 nan 4.170 nan 0.000 0.291 207 I C -1.694 174.494 176.117 0.119 0.000 1.014 207 I CA -1.713 59.615 61.300 0.046 0.000 1.093 207 I CB 2.103 40.001 38.000 -0.171 0.000 1.267 207 I HN 1.005 9.221 8.210 0.009 0.000 0.431 208 K N 6.278 126.820 120.400 0.237 0.000 2.358 208 K HA 0.546 nan 4.320 nan 0.000 0.260 208 K C -2.204 174.484 176.600 0.146 0.000 0.956 208 K CA -1.114 55.287 56.287 0.191 0.000 0.834 208 K CB 2.301 34.985 32.500 0.307 0.000 1.102 208 K HN 0.832 9.265 8.250 0.306 0.000 0.431 209 D N 4.221 124.662 120.400 0.068 0.000 2.505 209 D HA 0.450 nan 4.640 nan 0.000 0.249 209 D C -1.936 174.358 176.300 -0.010 0.000 1.082 209 D CA -1.385 52.640 54.000 0.042 0.000 0.839 209 D CB 3.544 44.358 40.800 0.025 0.000 1.317 209 D HN 0.645 9.034 8.370 0.033 0.000 0.497 210 Q N 4.527 124.319 119.800 -0.014 0.000 2.363 210 Q HA 0.524 nan 4.340 nan 0.000 0.265 210 Q C -0.475 175.479 176.000 -0.076 0.000 1.032 210 Q CA -1.535 54.247 55.803 -0.036 0.000 0.746 210 Q CB 2.019 30.753 28.738 -0.005 0.000 1.237 210 Q HN 0.515 8.787 8.270 0.003 0.000 0.475 211 I N 5.135 125.643 120.570 -0.104 0.000 2.588 211 I HA -0.135 nan 4.170 nan 0.000 0.283 211 I C -0.437 175.647 176.117 -0.055 0.000 1.119 211 I CA 1.454 62.672 61.300 -0.135 0.000 1.419 211 I CB 0.314 38.248 38.000 -0.111 0.000 1.394 211 I HN 0.515 8.667 8.210 -0.097 0.000 0.562 212 Q N 6.546 126.327 119.800 -0.033 0.000 2.171 212 Q HA 0.186 nan 4.340 nan 0.000 0.217 212 Q C 0.381 176.428 176.000 0.078 0.000 0.995 212 Q CA -1.967 53.849 55.803 0.021 0.000 0.979 212 Q CB 0.964 29.714 28.738 0.019 0.000 1.152 212 Q HN 0.118 8.347 8.270 -0.068 0.000 0.525 213 G N -2.744 106.096 108.800 0.068 0.000 2.559 213 G HA2 -0.169 nan 3.960 nan 0.000 0.235 213 G HA3 -0.169 nan 3.960 nan 0.000 0.235 213 G C -0.270 174.721 174.900 0.152 0.000 1.266 213 G CA 0.416 45.565 45.100 0.082 0.000 0.847 213 G HN 0.071 8.387 8.290 0.043 0.000 0.583 214 G N -0.373 108.519 108.800 0.153 0.000 2.137 214 G HA2 -0.311 nan 3.960 nan 0.000 0.237 214 G HA3 -0.311 nan 3.960 nan 0.000 0.237 214 G C -1.877 173.189 174.900 0.276 0.000 1.002 214 G CA 0.013 45.248 45.100 0.225 0.000 0.702 214 G HN 0.438 8.792 8.290 0.108 0.000 0.515 215 Q N -4.250 115.662 119.800 0.187 0.000 2.472 215 Q HA 0.523 nan 4.340 nan 0.000 0.281 215 Q C -2.749 173.304 176.000 0.088 0.000 0.997 215 Q CA -1.959 53.918 55.803 0.123 0.000 0.828 215 Q CB 3.129 31.971 28.738 0.175 0.000 1.443 215 Q HN -0.713 7.650 8.270 0.155 0.000 0.390 216 Q N 0.971 120.806 119.800 0.058 0.000 2.321 216 Q HA 0.351 nan 4.340 nan 0.000 0.270 216 Q C -1.738 174.304 176.000 0.070 0.000 1.032 216 Q CA -1.538 54.294 55.803 0.049 0.000 0.784 216 Q CB 2.933 31.688 28.738 0.027 0.000 1.264 216 Q HN 0.766 8.944 8.270 0.033 0.112 0.448 217 L N 6.086 127.341 121.223 0.053 0.000 2.499 217 L HA 0.046 nan 4.340 nan 0.000 0.273 217 L C -1.074 175.829 176.870 0.055 0.000 1.195 217 L CA 1.131 56.003 54.840 0.054 0.000 0.882 217 L CB 0.750 42.772 42.059 -0.061 0.000 1.133 217 L HN 0.396 8.975 8.230 0.024 -0.334 0.483 218 D N 8.284 128.746 120.400 0.103 0.000 2.485 218 D HA 0.149 nan 4.640 nan 0.000 0.221 218 D C -0.237 176.098 176.300 0.060 0.000 1.112 218 D CA -1.743 52.310 54.000 0.089 0.000 0.911 218 D CB 0.321 41.203 40.800 0.137 0.000 1.019 218 D HN 0.279 8.749 8.370 0.168 0.000 0.516 219 L N 5.561 126.795 121.223 0.018 0.000 2.187 219 L HA -0.270 nan 4.340 nan 0.000 0.213 219 L C 1.118 177.994 176.870 0.010 0.000 1.100 219 L CA 2.158 56.995 54.840 -0.006 0.000 0.765 219 L CB 0.176 42.221 42.059 -0.023 0.000 0.904 219 L HN 0.251 8.488 8.230 0.011 0.000 0.437 220 S N -2.976 112.736 115.700 0.020 0.000 2.474 220 S HA -0.276 nan 4.470 nan 0.000 0.235 220 S C 1.072 175.685 174.600 0.023 0.000 0.997 220 S CA 2.564 60.776 58.200 0.019 0.000 0.949 220 S CB 0.035 63.246 63.200 0.019 0.000 0.766 220 S HN -0.456 8.002 8.310 0.025 -0.133 0.517 221 T N -4.264 110.311 114.554 0.035 0.000 3.107 221 T HA 0.149 nan 4.350 nan 0.000 0.249 221 T C 0.329 175.060 174.700 0.053 0.000 1.096 221 T CA -0.977 61.143 62.100 0.034 0.000 1.012 221 T CB 0.110 68.995 68.868 0.029 0.000 0.977 221 T HN -0.276 7.829 8.240 0.047 0.163 0.527 222 L N 4.155 125.410 121.223 0.053 0.000 2.433 222 L HA -0.040 nan 4.340 nan 0.000 0.275 222 L C -1.565 175.305 176.870 -0.000 0.000 1.128 222 L CA 0.681 55.551 54.840 0.051 0.000 0.875 222 L CB -0.523 41.537 42.059 0.003 0.000 1.171 222 L HN -0.602 7.488 8.230 0.037 0.162 0.463 223 N N 4.741 123.434 118.700 -0.012 0.000 2.284 223 N HA 0.507 nan 4.740 nan 0.000 0.289 223 N C -2.272 173.175 175.510 -0.105 0.000 1.179 223 N CA -1.168 51.819 53.050 -0.105 0.000 0.774 223 N CB 3.981 42.403 38.487 -0.109 0.000 1.548 223 N HN 0.505 8.899 8.380 0.025 0.000 0.473 224 I N -1.578 118.888 120.570 -0.173 0.000 2.499 224 I HA 0.333 nan 4.170 nan 0.000 0.288 224 I C -2.338 173.788 176.117 0.016 0.000 1.048 224 I CA -1.176 60.083 61.300 -0.069 0.000 1.062 224 I CB 3.164 41.060 38.000 -0.172 0.000 1.238 224 I HN 0.595 8.641 8.210 -0.273 0.000 0.426 225 N N 6.960 125.739 118.700 0.131 0.000 2.446 225 N HA 0.586 nan 4.740 nan 0.000 0.265 225 N C -1.922 173.685 175.510 0.162 0.000 0.975 225 N CA -1.199 51.994 53.050 0.238 0.000 0.928 225 N CB 1.984 40.650 38.487 0.300 0.000 1.160 225 N HN 0.380 8.831 8.380 0.120 0.000 0.495 226 V N 6.730 126.751 119.914 0.177 0.000 2.417 226 V HA 0.683 nan 4.120 nan 0.000 0.291 226 V C -1.279 174.808 176.094 -0.012 0.000 1.024 226 V CA -1.348 60.953 62.300 0.001 0.000 0.861 226 V CB 1.520 33.447 31.823 0.173 0.000 0.985 226 V HN 0.659 8.993 8.190 0.239 0.000 0.436 227 T N 3.579 118.059 114.554 -0.124 0.000 2.861 227 T HA 0.829 nan 4.350 nan 0.000 0.287 227 T C -0.823 173.823 174.700 -0.090 0.000 1.003 227 T CA -2.563 59.501 62.100 -0.061 0.000 0.977 227 T CB 3.105 71.949 68.868 -0.039 0.000 0.996 227 T HN 0.574 8.664 8.240 -0.251 0.000 0.448 228 G N 4.905 113.683 108.800 -0.036 0.000 2.174 228 G HA2 -0.166 nan 3.960 nan 0.000 0.070 228 G HA3 -0.166 nan 3.960 nan 0.000 0.070 228 G C 0.143 175.023 174.900 -0.032 0.000 1.120 228 G CA 1.037 46.120 45.100 -0.029 0.000 1.194 228 G HN -0.112 8.171 8.290 -0.011 0.000 0.435 229 T N 4.722 119.235 114.554 -0.068 0.000 2.904 229 T HA -0.105 nan 4.350 nan 0.000 0.267 229 T C 0.943 175.485 174.700 -0.264 0.000 1.059 229 T CA 2.741 64.718 62.100 -0.204 0.000 1.137 229 T CB 0.211 68.895 68.868 -0.307 0.000 0.879 229 T HN -0.070 8.296 8.240 -0.028 -0.143 0.467 230 H N 0.977 120.154 119.070 0.179 0.000 2.412 230 H HA 0.340 nan 4.556 nan 0.000 0.239 230 H C -1.584 173.871 175.328 0.213 0.000 1.388 230 H CA -2.974 53.209 56.048 0.224 0.000 1.148 230 H CB -0.883 29.117 29.762 0.396 0.000 1.637 230 H HN -0.163 8.496 8.280 0.018 -0.368 0.542 231 S N 1.252 117.065 115.700 0.189 0.000 2.509 231 S HA -0.161 nan 4.470 nan 0.000 0.287 231 S C -0.840 173.842 174.600 0.136 0.000 1.248 231 S CA 1.319 59.599 58.200 0.133 0.000 1.089 231 S CB 0.166 63.405 63.200 0.065 0.000 0.900 231 S HN 0.052 8.441 8.310 0.131 0.000 0.496 232 N N 5.904 124.690 118.700 0.144 0.000 2.710 232 N HA 0.185 nan 4.740 nan 0.000 0.257 232 N C -2.573 172.902 175.510 -0.057 0.000 1.327 232 N CA 0.155 53.203 53.050 -0.003 0.000 0.861 232 N CB 3.858 42.298 38.487 -0.077 0.000 1.532 232 N HN -0.243 8.250 8.380 0.187 0.000 0.499 233 Y N 1.862 121.953 120.300 -0.349 0.000 2.331 233 Y HA 0.465 nan 4.550 nan 0.000 0.334 233 Y C -1.687 173.971 175.900 -0.404 0.000 0.960 233 Y CA -1.194 56.762 58.100 -0.241 0.000 1.130 233 Y CB 1.961 40.360 38.460 -0.103 0.000 1.164 233 Y HN 0.148 8.334 8.280 -0.158 0.000 0.458 234 Y N 8.031 128.087 120.300 -0.405 0.000 2.331 234 Y HA 0.237 nan 4.550 nan 0.000 0.338 234 Y C -1.331 174.278 175.900 -0.485 0.000 0.992 234 Y CA -1.118 56.825 58.100 -0.262 0.000 1.121 234 Y CB 1.726 40.161 38.460 -0.042 0.000 1.184 234 Y HN 1.035 9.046 8.280 -0.448 0.000 0.469 235 S N 0.900 116.523 115.700 -0.128 0.000 2.656 235 S HA 0.205 nan 4.470 nan 0.000 0.273 235 S C -0.850 173.768 174.600 0.030 0.000 1.168 235 S CA -1.620 56.535 58.200 -0.075 0.000 0.817 235 S CB 2.084 65.309 63.200 0.041 0.000 1.146 235 S HN 0.170 8.478 8.310 -0.003 0.000 0.475 236 G N 1.219 110.042 108.800 0.038 0.000 2.587 236 G HA2 -0.244 nan 3.960 nan 0.000 0.212 236 G HA3 -0.244 nan 3.960 nan 0.000 0.212 236 G C 0.502 175.421 174.900 0.031 0.000 1.327 236 G CA 0.002 45.126 45.100 0.041 0.000 0.898 236 G HN -0.009 8.302 8.290 0.035 0.000 0.551 237 Q N 0.980 120.798 119.800 0.030 0.000 2.398 237 Q HA 0.097 nan 4.340 nan 0.000 0.204 237 Q C 0.655 176.670 176.000 0.024 0.000 0.932 237 Q CA 1.518 57.334 55.803 0.022 0.000 0.916 237 Q CB 0.096 28.845 28.738 0.019 0.000 1.024 237 Q HN 0.417 8.706 8.270 0.032 0.000 0.504 238 S N -2.809 112.913 115.700 0.037 0.000 2.540 238 S HA 0.169 nan 4.470 nan 0.000 0.218 238 S C 0.538 175.175 174.600 0.062 0.000 0.977 238 S CA -0.641 57.585 58.200 0.042 0.000 0.918 238 S CB 0.313 63.541 63.200 0.046 0.000 0.806 238 S HN 0.020 8.327 8.310 0.043 0.029 0.496 239 A N 3.417 126.276 122.820 0.065 0.000 1.894 239 A HA -0.388 nan 4.320 nan 0.000 0.220 239 A C 1.718 179.338 177.584 0.061 0.000 1.237 239 A CA 3.345 55.436 52.037 0.089 0.000 0.660 239 A CB -0.777 18.243 19.000 0.034 0.000 0.835 239 A HN -0.468 7.650 8.150 0.049 0.062 0.461 240 I N -2.981 117.600 120.570 0.019 0.000 2.127 240 I HA -0.531 nan 4.170 nan 0.000 0.241 240 I C 1.752 177.904 176.117 0.060 0.000 1.075 240 I CA 4.133 65.446 61.300 0.021 0.000 1.334 240 I CB -0.500 37.495 38.000 -0.009 0.000 1.040 240 I HN -0.082 8.132 8.210 0.008 0.000 0.405 241 T N 1.632 116.206 114.554 0.032 0.000 2.788 241 T HA -0.322 nan 4.350 nan 0.000 0.268 241 T C 2.231 176.932 174.700 0.003 0.000 1.044 241 T CA 4.660 66.769 62.100 0.015 0.000 1.139 241 T CB -0.881 67.993 68.868 0.010 0.000 0.867 241 T HN -0.336 7.920 8.240 0.026 0.000 0.454 242 D N 1.852 122.275 120.400 0.037 0.000 2.178 242 D HA -0.163 nan 4.640 nan 0.000 0.202 242 D C 1.901 178.136 176.300 -0.108 0.000 0.974 242 D CA 3.119 57.154 54.000 0.057 0.000 0.841 242 D CB -0.603 40.337 40.800 0.232 0.000 0.953 242 D HN 0.199 8.607 8.370 0.063 0.000 0.478 243 F N 1.290 120.984 119.950 -0.426 0.000 2.128 243 F HA -0.259 nan 4.527 nan 0.000 0.295 243 F C 0.974 176.644 175.800 -0.218 0.000 1.100 243 F CA 3.396 61.011 58.000 -0.643 0.000 1.260 243 F CB 0.693 39.349 39.000 -0.573 0.000 1.009 243 F HN -0.117 8.160 8.300 -0.015 0.014 0.476 244 E N -2.086 118.009 120.200 -0.176 0.000 2.268 244 E HA -0.414 nan 4.350 nan 0.000 0.195 244 E C 1.420 177.871 176.600 -0.248 0.000 0.995 244 E CA 2.539 58.811 56.400 -0.214 0.000 0.836 244 E CB -0.490 29.184 29.700 -0.043 0.000 0.763 244 E HN 0.095 8.480 8.360 0.042 0.000 0.491 245 K N -2.045 118.222 120.400 -0.222 0.000 2.044 245 K HA -0.133 nan 4.320 nan 0.000 0.204 245 K C 1.562 177.972 176.600 -0.316 0.000 1.049 245 K CA 1.734 57.902 56.287 -0.198 0.000 0.945 245 K CB 0.314 32.743 32.500 -0.119 0.000 0.724 245 K HN -0.573 7.439 8.250 -0.184 0.128 0.440 246 A N -1.885 120.674 122.820 -0.436 0.000 1.969 246 A HA -0.145 nan 4.320 nan 0.000 0.218 246 A C 0.274 177.133 177.584 -1.209 0.000 1.169 246 A CA 2.267 53.882 52.037 -0.703 0.000 0.635 246 A CB 0.894 19.497 19.000 -0.661 0.000 0.810 246 A HN -0.512 7.343 8.150 -0.377 0.069 0.445 247 F N -3.468 116.007 119.950 -0.792 0.000 2.389 247 F HA 0.422 nan 4.527 nan 0.000 0.327 247 F C -2.325 173.074 175.800 -0.669 0.000 1.204 247 F CA -4.146 53.218 58.000 -1.060 0.000 1.209 247 F CB 0.421 38.728 39.000 -1.155 0.000 1.460 247 F HN -0.453 7.388 8.300 -0.727 0.023 0.537 248 P HA -0.175 nan 4.420 nan 0.000 0.260 248 P C -0.017 177.325 177.300 0.069 0.000 1.172 248 P CA 1.031 64.089 63.100 -0.071 0.000 0.760 248 P CB -0.297 31.407 31.700 0.007 0.000 0.773 249 G N 3.683 112.492 108.800 0.016 0.000 2.284 249 G HA2 -0.230 nan 3.960 nan 0.000 0.216 249 G HA3 -0.230 nan 3.960 nan 0.000 0.216 249 G C -0.033 174.872 174.900 0.009 0.000 1.009 249 G CA -0.306 44.818 45.100 0.039 0.000 0.625 249 G HN 0.410 8.684 8.290 -0.027 0.000 0.501 250 S N 3.050 118.732 115.700 -0.031 0.000 2.579 250 S HA 0.147 nan 4.470 nan 0.000 0.275 250 S C -1.312 173.284 174.600 -0.006 0.000 1.345 250 S CA 1.170 59.344 58.200 -0.045 0.000 1.031 250 S CB 0.738 63.819 63.200 -0.198 0.000 0.892 250 S HN -0.348 7.836 8.310 -0.061 0.089 0.529 251 K N 3.422 123.846 120.400 0.039 0.000 2.561 251 K HA 0.447 nan 4.320 nan 0.000 0.254 251 K C -2.055 174.559 176.600 0.023 0.000 0.942 251 K CA -0.247 56.056 56.287 0.026 0.000 0.818 251 K CB 3.006 35.499 32.500 -0.011 0.000 1.306 251 K HN 0.479 8.760 8.250 0.050 0.000 0.435 252 I N 5.375 125.954 120.570 0.015 0.000 2.439 252 I HA 0.534 nan 4.170 nan 0.000 0.283 252 I C -1.216 174.872 176.117 -0.048 0.000 1.023 252 I CA -0.974 60.302 61.300 -0.040 0.000 1.100 252 I CB 2.056 40.011 38.000 -0.076 0.000 1.238 252 I HN 0.415 8.970 8.210 0.027 -0.328 0.445 253 T N 10.127 124.644 114.554 -0.061 0.000 2.772 253 T HA 0.345 nan 4.350 nan 0.000 0.288 253 T C -1.451 173.202 174.700 -0.078 0.000 0.994 253 T CA -0.639 61.425 62.100 -0.060 0.000 0.951 253 T CB 0.565 69.401 68.868 -0.053 0.000 0.933 253 T HN 0.799 8.888 8.240 -0.066 0.111 0.447 254 V N 5.394 125.260 119.914 -0.080 0.000 2.513 254 V HA 0.491 nan 4.120 nan 0.000 0.299 254 V C -1.253 174.797 176.094 -0.074 0.000 1.035 254 V CA -1.486 60.756 62.300 -0.098 0.000 0.889 254 V CB 1.415 33.172 31.823 -0.110 0.000 0.988 254 V HN 0.428 8.578 8.190 -0.066 0.000 0.440 255 D N 5.954 126.308 120.400 -0.076 0.000 2.454 255 D HA 0.240 nan 4.640 nan 0.000 0.247 255 D C -0.263 176.003 176.300 -0.057 0.000 1.129 255 D CA -1.681 52.285 54.000 -0.056 0.000 0.877 255 D CB 1.401 42.172 40.800 -0.048 0.000 1.082 255 D HN 0.114 8.428 8.370 -0.092 0.000 0.537 256 N N 4.945 123.616 118.700 -0.048 0.000 2.289 256 N HA -0.243 nan 4.740 nan 0.000 0.184 256 N C 0.823 176.317 175.510 -0.028 0.000 1.016 256 N CA 2.749 55.775 53.050 -0.041 0.000 0.872 256 N CB 0.279 38.748 38.487 -0.030 0.000 0.973 256 N HN 0.539 8.893 8.380 -0.043 0.000 0.433 257 T N -0.281 114.259 114.554 -0.024 0.000 2.809 257 T HA -0.016 nan 4.350 nan 0.000 0.260 257 T C 1.171 175.861 174.700 -0.017 0.000 1.039 257 T CA 2.490 64.581 62.100 -0.016 0.000 1.141 257 T CB 0.125 68.984 68.868 -0.014 0.000 0.869 257 T HN -0.531 7.859 8.240 -0.026 -0.166 0.437 258 K N -1.039 119.347 120.400 -0.024 0.000 2.365 258 K HA -0.063 nan 4.320 nan 0.000 0.197 258 K C 0.221 176.803 176.600 -0.031 0.000 1.042 258 K CA 0.454 56.727 56.287 -0.024 0.000 0.987 258 K CB 0.645 33.129 32.500 -0.025 0.000 0.779 258 K HN -0.652 7.783 8.250 -0.028 -0.201 0.484 259 N N -2.075 116.598 118.700 -0.045 0.000 2.783 259 N HA -0.316 nan 4.740 nan 0.000 0.247 259 N C -2.017 173.440 175.510 -0.088 0.000 1.089 259 N CA 0.938 53.950 53.050 -0.063 0.000 0.690 259 N CB -1.338 37.128 38.487 -0.036 0.000 0.991 259 N HN 0.080 8.396 8.380 -0.045 0.036 0.552 260 T N -7.135 107.364 114.554 -0.091 0.000 2.912 260 T HA 0.823 nan 4.350 nan 0.000 0.288 260 T C -1.585 173.040 174.700 -0.125 0.000 1.030 260 T CA -1.984 60.062 62.100 -0.090 0.000 1.020 260 T CB 3.211 72.046 68.868 -0.055 0.000 1.056 260 T HN -0.659 7.531 8.240 -0.083 0.000 0.480 261 I N 0.631 121.124 120.570 -0.127 0.000 2.534 261 I HA 0.544 nan 4.170 nan 0.000 0.288 261 I C -2.305 173.763 176.117 -0.082 0.000 1.077 261 I CA -0.765 60.450 61.300 -0.142 0.000 1.051 261 I CB 3.233 41.093 38.000 -0.233 0.000 1.234 261 I HN 0.655 8.699 8.210 -0.101 0.106 0.425 262 D N 7.017 127.373 120.400 -0.074 0.000 2.502 262 D HA 0.643 nan 4.640 nan 0.000 0.249 262 D C -1.806 174.456 176.300 -0.063 0.000 1.092 262 D CA -0.931 53.038 54.000 -0.051 0.000 0.839 262 D CB 2.898 43.668 40.800 -0.050 0.000 1.264 262 D HN 0.485 8.695 8.370 -0.085 0.109 0.511 263 V N 3.763 123.640 119.914 -0.062 0.000 2.540 263 V HA 0.729 nan 4.120 nan 0.000 0.302 263 V C -1.282 174.769 176.094 -0.071 0.000 1.035 263 V CA -1.162 61.088 62.300 -0.084 0.000 0.873 263 V CB 2.943 34.688 31.823 -0.130 0.000 0.992 263 V HN 0.711 8.876 8.190 -0.042 0.000 0.428 264 T N 9.253 123.771 114.554 -0.060 0.000 2.841 264 T HA 0.773 nan 4.350 nan 0.000 0.285 264 T C -1.800 172.864 174.700 -0.059 0.000 0.991 264 T CA -0.302 61.767 62.100 -0.053 0.000 0.966 264 T CB 1.617 70.459 68.868 -0.043 0.000 0.962 264 T HN 0.905 9.119 8.240 -0.043 0.000 0.438 265 I N 4.463 124.981 120.570 -0.087 0.000 2.439 265 I HA 0.559 nan 4.170 nan 0.000 0.285 265 I C -2.293 173.805 176.117 -0.032 0.000 1.021 265 I CA -3.568 57.659 61.300 -0.121 0.000 1.091 265 I CB 3.262 41.057 38.000 -0.341 0.000 1.242 265 I HN 0.753 8.919 8.210 -0.074 0.000 0.439 266 P HA 0.012 nan 4.420 nan 0.000 0.266 266 P C 0.343 177.668 177.300 0.042 0.000 1.195 266 P CA -0.206 62.930 63.100 0.061 0.000 0.768 266 P CB 0.217 32.000 31.700 0.139 0.000 0.838 267 Q N 5.363 125.154 119.800 -0.016 0.000 2.181 267 Q HA -0.389 nan 4.340 nan 0.000 0.205 267 Q C 2.085 178.014 176.000 -0.119 0.000 0.980 267 Q CA 3.477 59.234 55.803 -0.077 0.000 0.862 267 Q CB -1.099 27.568 28.738 -0.117 0.000 0.905 267 Q HN 0.569 9.134 8.270 -0.018 -0.305 0.429 268 G N -0.743 107.988 108.800 -0.114 0.000 2.422 268 G HA2 -0.247 nan 3.960 nan 0.000 0.218 268 G HA3 -0.247 nan 3.960 nan 0.000 0.218 268 G C 0.324 175.174 174.900 -0.083 0.000 1.146 268 G CA 1.424 46.426 45.100 -0.164 0.000 0.769 268 G HN 0.465 8.681 8.290 -0.098 0.015 0.547 269 Y N -0.963 119.435 120.300 0.163 0.000 2.448 269 Y HA -0.006 nan 4.550 nan 0.000 0.289 269 Y C 0.865 176.963 175.900 0.330 0.000 1.114 269 Y CA 0.970 59.263 58.100 0.321 0.000 1.235 269 Y CB 0.243 38.922 38.460 0.366 0.000 1.045 269 Y HN -0.815 7.510 8.280 0.096 0.013 0.554 270 G N -2.805 106.176 108.800 0.301 0.000 2.422 270 G HA2 -0.228 nan 3.960 nan 0.000 0.218 270 G HA3 -0.228 nan 3.960 nan 0.000 0.218 270 G C -0.402 174.623 174.900 0.208 0.000 1.140 270 G CA 0.302 45.573 45.100 0.285 0.000 0.775 270 G HN -0.121 8.201 8.290 0.192 0.083 0.545 271 S N 2.210 117.910 115.700 -0.000 0.000 2.537 271 S HA -0.194 nan 4.470 nan 0.000 0.286 271 S C -0.451 174.101 174.600 -0.081 0.000 1.299 271 S CA 2.480 60.520 58.200 -0.265 0.000 1.067 271 S CB -0.085 62.770 63.200 -0.574 0.000 0.864 271 S HN -0.596 7.687 8.310 -0.014 0.019 0.494 272 Y N -0.651 119.716 120.300 0.111 0.000 4.490 272 Y HA -0.464 nan 4.550 nan 0.000 0.233 272 Y C -1.749 174.145 175.900 -0.010 0.000 1.101 272 Y CA 1.640 59.779 58.100 0.064 0.000 2.010 272 Y CB -2.766 35.730 38.460 0.062 0.000 1.622 272 Y HN 0.267 8.382 8.280 -0.275 0.000 0.675 273 N N -1.874 116.850 118.700 0.041 0.000 2.260 273 N HA 0.411 nan 4.740 nan 0.000 0.293 273 N C -1.284 173.999 175.510 -0.378 0.000 1.058 273 N CA -0.502 52.424 53.050 -0.207 0.000 0.824 273 N CB 4.130 42.397 38.487 -0.368 0.000 1.551 273 N HN -0.859 7.520 8.380 0.056 0.035 0.475 274 S N 2.202 117.661 115.700 -0.403 0.000 2.508 274 S HA 0.422 nan 4.470 nan 0.000 0.284 274 S C -1.347 172.948 174.600 -0.509 0.000 1.192 274 S CA -0.319 57.687 58.200 -0.323 0.000 1.070 274 S CB 1.175 64.272 63.200 -0.172 0.000 1.004 274 S HN 0.858 8.981 8.310 -0.311 0.000 0.493 275 F N 3.525 123.416 119.950 -0.098 0.000 2.493 275 F HA 0.406 nan 4.527 nan 0.000 0.329 275 F C -1.551 174.201 175.800 -0.080 0.000 1.126 275 F CA -1.195 56.756 58.000 -0.082 0.000 0.937 275 F CB 2.934 41.858 39.000 -0.126 0.000 1.146 275 F HN 0.966 9.209 8.300 0.089 0.111 0.442 276 S N 2.746 118.512 115.700 0.110 0.000 2.594 276 S HA 0.567 nan 4.470 nan 0.000 0.322 276 S C -1.393 173.269 174.600 0.103 0.000 1.085 276 S CA -1.686 56.568 58.200 0.089 0.000 1.116 276 S CB 0.567 63.821 63.200 0.089 0.000 0.979 276 S HN 0.805 9.182 8.310 0.112 0.000 0.465 277 I N 8.798 129.416 120.570 0.081 0.000 2.321 277 I HA 0.423 nan 4.170 nan 0.000 0.291 277 I C -2.279 173.884 176.117 0.077 0.000 0.998 277 I CA -0.699 60.633 61.300 0.053 0.000 1.227 277 I CB 1.079 39.090 38.000 0.019 0.000 1.368 277 I HN 0.836 9.096 8.210 0.083 0.000 0.466 278 N N 7.532 126.251 118.700 0.032 0.000 2.240 278 N HA 0.783 nan 4.740 nan 0.000 0.302 278 N C -2.395 173.078 175.510 -0.062 0.000 1.106 278 N CA -1.271 51.666 53.050 -0.188 0.000 0.778 278 N CB 3.994 42.346 38.487 -0.226 0.000 1.431 278 N HN 0.609 9.014 8.380 0.043 0.000 0.479 279 Y N -0.759 119.445 120.300 -0.161 0.000 2.689 279 Y HA 0.649 nan 4.550 nan 0.000 0.333 279 Y C -2.942 172.933 175.900 -0.041 0.000 1.208 279 Y CA -1.726 56.332 58.100 -0.070 0.000 1.055 279 Y CB 2.357 40.807 38.460 -0.016 0.000 1.304 279 Y HN 0.409 8.201 8.280 -0.813 0.000 0.455 280 K N -1.593 118.931 120.400 0.206 0.000 2.340 280 K HA 0.740 nan 4.320 nan 0.000 0.244 280 K C -1.492 175.316 176.600 0.346 0.000 0.973 280 K CA -2.041 54.341 56.287 0.158 0.000 0.828 280 K CB 4.595 37.137 32.500 0.070 0.000 1.226 280 K HN 0.452 8.860 8.250 0.263 0.000 0.437 281 T N -1.408 113.335 114.554 0.315 0.000 2.841 281 T HA 0.690 nan 4.350 nan 0.000 0.283 281 T C -1.410 173.343 174.700 0.089 0.000 1.000 281 T CA -2.294 59.961 62.100 0.258 0.000 0.977 281 T CB 1.660 70.741 68.868 0.355 0.000 0.979 281 T HN 0.374 8.745 8.240 0.217 0.000 0.446 282 K N 4.348 124.751 120.400 0.004 0.000 2.234 282 K HA 0.430 nan 4.320 nan 0.000 0.282 282 K C -0.428 176.049 176.600 -0.205 0.000 1.039 282 K CA -1.865 54.270 56.287 -0.255 0.000 0.928 282 K CB 0.911 33.312 32.500 -0.164 0.000 1.039 282 K HN 0.872 9.062 8.250 0.059 0.096 0.470 283 I N 8.018 128.402 120.570 -0.310 0.000 2.533 283 I HA -0.110 nan 4.170 nan 0.000 0.284 283 I C 0.043 176.104 176.117 -0.093 0.000 1.109 283 I CA 1.299 62.455 61.300 -0.241 0.000 1.412 283 I CB -0.091 37.701 38.000 -0.346 0.000 1.396 283 I HN 0.468 8.316 8.210 -0.431 0.104 0.543 284 T N 3.704 118.262 114.554 0.008 0.000 3.010 284 T HA 0.143 nan 4.350 nan 0.000 0.257 284 T C 0.135 174.872 174.700 0.062 0.000 1.020 284 T CA -0.546 61.570 62.100 0.027 0.000 0.938 284 T CB 0.695 69.584 68.868 0.035 0.000 1.049 284 T HN 0.305 8.475 8.240 0.061 0.106 0.522 285 N N 1.765 120.536 118.700 0.118 0.000 2.682 285 N HA 0.188 nan 4.740 nan 0.000 0.252 285 N C 0.045 175.652 175.510 0.162 0.000 1.081 285 N CA -1.441 51.686 53.050 0.128 0.000 0.844 285 N CB 0.416 38.988 38.487 0.142 0.000 1.167 285 N HN -0.601 7.880 8.380 0.167 0.000 0.523 286 E N 3.948 124.208 120.200 0.100 0.000 2.333 286 E HA -0.339 nan 4.350 nan 0.000 0.198 286 E C 0.750 177.413 176.600 0.105 0.000 1.007 286 E CA 2.549 59.006 56.400 0.095 0.000 0.845 286 E CB -0.441 29.290 29.700 0.051 0.000 0.766 286 E HN 0.579 8.980 8.360 0.069 0.000 0.507 287 Q N -3.777 116.075 119.800 0.087 0.000 2.354 287 Q HA 0.038 nan 4.340 nan 0.000 0.203 287 Q C 0.210 176.235 176.000 0.042 0.000 0.933 287 Q CA -0.106 55.731 55.803 0.057 0.000 0.901 287 Q CB 0.488 29.247 28.738 0.035 0.000 1.007 287 Q HN -0.662 7.792 8.270 0.082 -0.134 0.495 288 Q N 0.316 120.145 119.800 0.047 0.000 2.361 288 Q HA -0.172 nan 4.340 nan 0.000 0.276 288 Q C 0.056 175.962 176.000 -0.157 0.000 1.022 288 Q CA 0.859 56.599 55.803 -0.106 0.000 0.898 288 Q CB 0.666 29.282 28.738 -0.203 0.000 1.246 288 Q HN -0.854 7.492 8.270 0.108 -0.011 0.410 289 K N 2.761 123.014 120.400 -0.244 0.000 2.370 289 K HA 0.144 nan 4.320 nan 0.000 0.194 289 K C -1.263 175.189 176.600 -0.245 0.000 1.070 289 K CA 0.555 56.759 56.287 -0.138 0.000 0.998 289 K CB 1.255 33.731 32.500 -0.040 0.000 0.911 289 K HN 0.383 8.487 8.250 -0.242 0.000 0.533 290 E N -2.066 117.833 120.200 -0.503 0.000 2.248 290 E HA 0.272 nan 4.350 nan 0.000 0.267 290 E C -1.123 175.042 176.600 -0.724 0.000 0.877 290 E CA -1.406 54.734 56.400 -0.433 0.000 0.759 290 E CB 2.526 32.097 29.700 -0.216 0.000 1.182 290 E HN -0.679 7.352 8.360 -0.549 0.000 0.418 291 F N 3.596 123.580 119.950 0.057 0.000 2.493 291 F HA 0.229 nan 4.527 nan 0.000 0.329 291 F C -1.833 174.139 175.800 0.288 0.000 1.126 291 F CA -0.947 57.163 58.000 0.183 0.000 0.937 291 F CB 2.738 41.892 39.000 0.256 0.000 1.146 291 F HN 0.738 9.080 8.300 0.071 0.000 0.442 292 V N 1.770 121.868 119.914 0.308 0.000 2.815 292 V HA 0.679 nan 4.120 nan 0.000 0.314 292 V C -2.773 173.292 176.094 -0.048 0.000 1.064 292 V CA -3.509 58.902 62.300 0.184 0.000 0.952 292 V CB 3.421 35.279 31.823 0.057 0.000 1.020 292 V HN 0.309 8.636 8.190 0.229 0.000 0.439 293 N N 3.843 122.389 118.700 -0.257 0.000 2.410 293 N HA 0.527 nan 4.740 nan 0.000 0.287 293 N C -1.993 173.428 175.510 -0.149 0.000 1.044 293 N CA -0.639 52.119 53.050 -0.487 0.000 0.881 293 N CB 3.071 40.786 38.487 -1.286 0.000 1.405 293 N HN 0.685 9.023 8.380 -0.070 0.000 0.490 294 N N 5.378 124.034 118.700 -0.073 0.000 2.430 294 N HA 0.452 nan 4.740 nan 0.000 0.298 294 N C -1.820 173.734 175.510 0.074 0.000 1.130 294 N CA -1.528 51.538 53.050 0.027 0.000 0.894 294 N CB 3.255 41.757 38.487 0.025 0.000 1.209 294 N HN 0.117 8.436 8.380 -0.101 0.000 0.503 295 S N -0.830 114.967 115.700 0.162 0.000 2.550 295 S HA 0.537 nan 4.470 nan 0.000 0.270 295 S C -1.830 172.931 174.600 0.268 0.000 1.145 295 S CA -0.434 57.904 58.200 0.231 0.000 0.852 295 S CB 2.961 66.364 63.200 0.337 0.000 1.119 295 S HN -0.051 8.364 8.310 0.175 0.000 0.465 296 Q N 0.147 120.088 119.800 0.235 0.000 2.375 296 Q HA 0.784 nan 4.340 nan 0.000 0.271 296 Q C -2.104 173.894 176.000 -0.003 0.000 1.074 296 Q CA -0.849 54.991 55.803 0.061 0.000 0.808 296 Q CB 4.157 32.847 28.738 -0.080 0.000 1.327 296 Q HN 0.706 9.018 8.270 0.250 0.108 0.441 297 A N 1.060 123.802 122.820 -0.131 0.000 2.374 297 A HA 0.869 nan 4.320 nan 0.000 0.317 297 A C -2.491 174.879 177.584 -0.358 0.000 1.094 297 A CA -1.523 50.508 52.037 -0.009 0.000 0.765 297 A CB 3.360 22.528 19.000 0.280 0.000 1.268 297 A HN 0.873 8.980 8.150 -0.072 0.000 0.438 298 W N -0.117 121.254 121.300 0.120 0.000 2.587 298 W HA 0.576 nan 4.660 nan 0.000 0.324 298 W C -1.737 174.824 176.519 0.070 0.000 1.008 298 W CA -1.224 56.120 57.345 -0.002 0.000 1.265 298 W CB 2.862 32.320 29.460 -0.004 0.000 1.328 298 W HN 0.309 8.795 8.180 0.509 0.000 0.432 299 Y N -2.973 117.362 120.300 0.058 0.000 2.750 299 Y HA 0.325 nan 4.550 nan 0.000 0.335 299 Y C -3.380 172.418 175.900 -0.170 0.000 1.252 299 Y CA -1.360 56.690 58.100 -0.083 0.000 1.064 299 Y CB 1.918 40.245 38.460 -0.222 0.000 1.321 299 Y HN 0.779 8.704 8.280 -0.417 0.104 0.451 300 Q N 0.037 119.835 119.800 -0.003 0.000 2.331 300 Q HA 0.229 nan 4.340 nan 0.000 0.249 300 Q C -1.579 174.393 176.000 -0.048 0.000 0.913 300 Q CA -0.646 55.123 55.803 -0.057 0.000 0.874 300 Q CB 3.069 31.791 28.738 -0.026 0.000 1.384 300 Q HN 0.467 8.760 8.270 0.038 0.000 0.427 301 E N 6.333 126.496 120.200 -0.061 0.000 2.374 301 E HA 0.103 nan 4.350 nan 0.000 0.260 301 E C -0.788 175.911 176.600 0.166 0.000 1.101 301 E CA -1.280 55.144 56.400 0.039 0.000 0.907 301 E CB 1.602 31.355 29.700 0.087 0.000 1.014 301 E HN 0.580 8.904 8.360 -0.059 0.000 0.427 302 H N 3.032 122.190 119.070 0.146 0.000 3.107 302 H HA -0.344 nan 4.556 nan 0.000 0.301 302 H C 0.760 176.158 175.328 0.117 0.000 0.981 302 H CA 1.663 57.828 56.048 0.196 0.000 1.443 302 H CB 0.141 30.086 29.762 0.304 0.000 1.479 302 H HN -0.003 8.495 8.280 0.364 0.000 0.564 303 G N 4.726 113.513 108.800 -0.021 0.000 2.184 303 G HA2 -0.442 nan 3.960 nan 0.000 0.264 303 G HA3 -0.442 nan 3.960 nan 0.000 0.264 303 G C -1.091 173.797 174.900 -0.019 0.000 0.975 303 G CA -0.065 44.974 45.100 -0.103 0.000 0.642 303 G HN 0.498 8.858 8.290 0.115 0.000 0.536 304 K N -0.463 119.951 120.400 0.023 0.000 2.313 304 K HA 0.189 nan 4.320 nan 0.000 0.235 304 K C -1.313 175.292 176.600 0.008 0.000 1.035 304 K CA -1.823 54.477 56.287 0.022 0.000 0.868 304 K CB 2.230 34.758 32.500 0.046 0.000 1.232 304 K HN -0.497 7.732 8.250 0.051 0.052 0.459 305 E N 1.016 121.214 120.200 -0.003 0.000 2.373 305 E HA -0.056 nan 4.350 nan 0.000 0.267 305 E C -0.373 176.189 176.600 -0.064 0.000 1.032 305 E CA -0.069 56.317 56.400 -0.024 0.000 0.889 305 E CB 0.400 30.087 29.700 -0.023 0.000 0.984 305 E HN 0.143 8.507 8.360 0.006 0.000 0.425 306 E N 2.798 122.956 120.200 -0.070 0.000 2.414 306 E HA -0.038 nan 4.350 nan 0.000 0.263 306 E C -0.489 175.990 176.600 -0.202 0.000 1.000 306 E CA 0.304 56.633 56.400 -0.117 0.000 0.914 306 E CB 0.747 30.411 29.700 -0.059 0.000 0.948 306 E HN 0.136 8.470 8.360 -0.043 0.000 0.444 307 V N 7.312 126.992 119.914 -0.390 0.000 2.417 307 V HA 0.188 nan 4.120 nan 0.000 0.291 307 V C -1.467 174.378 176.094 -0.415 0.000 1.024 307 V CA -0.860 61.133 62.300 -0.512 0.000 0.861 307 V CB 1.532 32.725 31.823 -1.050 0.000 0.985 307 V HN 0.946 8.767 8.190 -0.441 0.105 0.436 308 N N 7.470 125.973 118.700 -0.330 0.000 2.480 308 N HA 0.333 nan 4.740 nan 0.000 0.289 308 N C -0.126 175.011 175.510 -0.621 0.000 1.073 308 N CA -0.769 52.062 53.050 -0.365 0.000 0.885 308 N CB 2.374 40.890 38.487 0.048 0.000 1.421 308 N HN 0.371 8.586 8.380 -0.276 0.000 0.503 309 G N 2.818 110.645 108.800 -1.620 0.000 2.189 309 G HA2 -0.471 nan 3.960 nan 0.000 0.267 309 G HA3 -0.471 nan 3.960 nan 0.000 0.267 309 G C -0.875 173.649 174.900 -0.627 0.000 0.975 309 G CA 0.747 45.139 45.100 -1.180 0.000 0.644 309 G HN 0.300 6.767 8.290 -3.038 0.000 0.537 310 K N 0.600 120.707 120.400 -0.489 0.000 2.485 310 K HA -0.118 nan 4.320 nan 0.000 0.277 310 K C -1.155 175.263 176.600 -0.304 0.000 0.990 310 K CA 0.168 56.261 56.287 -0.325 0.000 0.994 310 K CB 1.216 33.574 32.500 -0.236 0.000 0.906 310 K HN -0.895 6.951 8.250 -0.561 0.068 0.488 311 S N 2.760 118.228 115.700 -0.387 0.000 2.499 311 S HA 0.284 nan 4.470 nan 0.000 0.279 311 S C -0.307 173.983 174.600 -0.517 0.000 1.219 311 S CA 0.124 58.171 58.200 -0.255 0.000 1.062 311 S CB 0.758 63.870 63.200 -0.146 0.000 0.978 311 S HN 0.179 8.258 8.310 -0.385 0.000 0.489 312 F N 6.601 126.627 119.950 0.126 0.000 2.691 312 F HA 0.213 nan 4.527 nan 0.000 0.371 312 F C -2.062 173.820 175.800 0.137 0.000 1.159 312 F CA -0.934 57.148 58.000 0.136 0.000 1.174 312 F CB 1.583 40.675 39.000 0.152 0.000 1.419 312 F HN 0.479 8.980 8.300 0.335 0.000 0.514 313 N N 2.967 121.797 118.700 0.216 0.000 2.485 313 N HA 0.637 nan 4.740 nan 0.000 0.280 313 N C -1.696 173.983 175.510 0.282 0.000 1.205 313 N CA -0.980 52.184 53.050 0.191 0.000 0.959 313 N CB 2.571 41.118 38.487 0.101 0.000 1.206 313 N HN 0.152 8.614 8.380 0.137 0.000 0.545 314 H N -0.889 118.280 119.070 0.166 0.000 3.038 314 H HA 0.196 nan 4.556 nan 0.000 0.362 314 H C -2.244 173.259 175.328 0.292 0.000 1.167 314 H CA -0.358 55.843 56.048 0.256 0.000 1.197 314 H CB 4.072 34.068 29.762 0.389 0.000 1.840 314 H HN 0.784 9.196 8.280 0.220 0.000 0.540 315 T N 5.813 120.193 114.554 -0.289 0.000 2.809 315 T HA 0.384 nan 4.350 nan 0.000 0.284 315 T C -1.634 172.832 174.700 -0.390 0.000 0.992 315 T CA -0.577 61.408 62.100 -0.192 0.000 0.957 315 T CB 1.416 70.113 68.868 -0.285 0.000 0.942 315 T HN 0.042 7.843 8.240 -0.732 0.000 0.439 316 V N 6.523 126.407 119.914 -0.049 0.000 2.432 316 V HA 0.346 nan 4.120 nan 0.000 0.275 316 V C -0.515 175.491 176.094 -0.148 0.000 1.043 316 V CA -0.874 61.382 62.300 -0.073 0.000 0.925 316 V CB 1.617 33.403 31.823 -0.062 0.000 0.985 316 V HN 0.937 9.176 8.190 0.252 0.102 0.466 317 H N 6.956 126.074 119.070 0.081 0.000 2.508 317 H HA 0.596 nan 4.556 nan 0.000 0.344 317 H C -1.250 174.135 175.328 0.095 0.000 1.192 317 H CA -0.232 55.855 56.048 0.064 0.000 1.290 317 H CB 1.977 31.755 29.762 0.026 0.000 1.571 317 H HN 0.232 8.555 8.280 0.073 0.000 0.555 318 N N 0.000 118.829 118.700 0.214 0.000 1.763 318 N HA 0.000 nan 4.740 nan 0.000 0.220 318 N CA 0.000 53.148 53.050 0.164 0.000 0.885 318 N CB 0.000 38.619 38.487 0.220 0.000 1.341 318 N HN 0.000 8.506 8.380 0.211 0.000 0.667