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 1hpi_1_A DATA FIRST_RESID 1 DATA SEQUENCE MERLSEDDPA AQALEYRHDA SSVQHPAYEE GQTCLNCLLY TDASAQDWGP DATA SEQUENCE CSVFPGKLVS ANGWCTAWVA R 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 1 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.283 176.300 -0.028 0.000 0.000 1 M CA 0.000 55.292 55.300 -0.012 0.000 0.000 1 M CB 0.000 32.595 32.600 -0.008 0.000 0.000 2 E N 2.757 122.936 120.200 -0.034 0.000 2.445 2 E HA 0.602 4.952 4.350 0.000 0.000 0.279 2 E C -1.412 175.139 176.600 -0.082 0.000 1.018 2 E CA -1.284 55.075 56.400 -0.069 0.000 0.816 2 E CB 1.439 31.097 29.700 -0.069 0.000 1.356 2 E HN 0.782 nan 8.360 nan 0.000 0.462 3 R N 0.775 121.176 120.500 -0.164 0.000 2.570 3 R HA 0.136 4.476 4.340 0.000 0.000 0.277 3 R C -0.034 176.220 176.300 -0.078 0.000 1.039 3 R CA -0.507 55.477 56.100 -0.194 0.000 1.065 3 R CB 0.225 30.190 30.300 -0.558 0.000 0.964 3 R HN 0.418 nan 8.270 nan 0.000 0.428 4 L N 1.803 123.021 121.223 -0.008 0.000 2.439 4 L HA 0.077 4.417 4.340 0.000 0.000 0.269 4 L C 0.071 176.994 176.870 0.088 0.000 1.179 4 L CA 0.733 55.522 54.840 -0.086 0.000 0.828 4 L CB 1.429 43.242 42.059 -0.409 0.000 1.106 4 L HN 0.563 nan 8.230 nan 0.000 0.467 5 S N 2.463 118.185 115.700 0.036 0.000 2.525 5 S HA 0.314 4.784 4.470 0.000 0.000 0.290 5 S C 0.786 175.427 174.600 0.069 0.000 1.152 5 S CA -0.468 57.808 58.200 0.127 0.000 1.072 5 S CB 0.923 64.167 63.200 0.073 0.000 1.027 5 S HN 0.821 nan 8.310 nan 0.000 0.500 6 E N 1.556 121.794 120.200 0.064 0.000 2.265 6 E HA -0.104 4.246 4.350 0.000 0.000 0.196 6 E C 0.236 176.867 176.600 0.051 0.000 0.996 6 E CA 1.000 57.413 56.400 0.022 0.000 0.832 6 E CB 0.069 29.721 29.700 -0.081 0.000 0.756 6 E HN 0.672 nan 8.360 nan 0.000 0.491 7 D N 0.680 121.110 120.400 0.051 0.000 2.340 7 D HA -0.022 4.618 4.640 0.000 0.000 0.217 7 D C 0.219 176.547 176.300 0.045 0.000 1.081 7 D CA 0.102 54.131 54.000 0.047 0.000 0.842 7 D CB 0.087 40.912 40.800 0.042 0.000 0.934 7 D HN 0.095 nan 8.370 nan 0.000 0.511 8 D N 1.814 122.238 120.400 0.039 0.000 2.414 8 D HA 0.004 4.644 4.640 0.000 0.000 0.242 8 D C -1.421 174.916 176.300 0.061 0.000 1.129 8 D CA -1.689 52.334 54.000 0.038 0.000 0.885 8 D CB 2.524 43.334 40.800 0.016 0.000 1.198 8 D HN -0.151 nan 8.370 nan 0.000 0.437 9 P HA -0.146 nan 4.420 nan 0.000 0.216 9 P C 0.926 178.286 177.300 0.100 0.000 1.150 9 P CA 1.320 64.462 63.100 0.069 0.000 0.843 9 P CB 0.057 31.788 31.700 0.052 0.000 0.787 10 A N 0.083 122.981 122.820 0.130 0.000 1.933 10 A HA -0.100 4.220 4.320 0.000 0.000 0.218 10 A C 2.379 180.175 177.584 0.353 0.000 1.175 10 A CA 2.173 54.340 52.037 0.217 0.000 0.628 10 A CB -1.536 17.637 19.000 0.289 0.000 0.814 10 A HN 0.219 nan 8.150 nan 0.000 0.444 11 A N -0.664 122.306 122.820 0.251 0.000 1.877 11 A HA -0.208 4.112 4.320 0.000 0.000 0.216 11 A C 2.123 179.846 177.584 0.233 0.000 1.186 11 A CA 1.638 53.792 52.037 0.196 0.000 0.620 11 A CB -0.624 18.390 19.000 0.025 0.000 0.822 11 A HN 0.639 nan 8.150 nan 0.000 0.443 12 Q N -0.608 119.286 119.800 0.157 0.000 2.096 12 Q HA -0.137 4.203 4.340 0.000 0.000 0.204 12 Q C 2.376 178.454 176.000 0.131 0.000 0.982 12 Q CA 1.380 57.260 55.803 0.130 0.000 0.850 12 Q CB -0.435 28.358 28.738 0.092 0.000 0.901 12 Q HN 0.688 nan 8.270 nan 0.000 0.422 13 A N 0.673 123.567 122.820 0.124 0.000 1.978 13 A HA -0.140 4.180 4.320 0.000 0.000 0.220 13 A C 1.760 179.400 177.584 0.094 0.000 1.170 13 A CA 1.163 53.255 52.037 0.092 0.000 0.636 13 A CB -0.310 18.727 19.000 0.062 0.000 0.810 13 A HN 0.320 nan 8.150 nan 0.000 0.448 14 L N -1.190 120.117 121.223 0.140 0.000 2.769 14 L HA 0.152 4.492 4.340 0.000 0.000 0.240 14 L C -0.116 176.834 176.870 0.132 0.000 1.163 14 L CA -0.030 54.877 54.840 0.112 0.000 0.962 14 L CB -0.216 41.924 42.059 0.134 0.000 1.258 14 L HN 0.411 nan 8.230 nan 0.000 0.513 15 E N -0.287 120.014 120.200 0.170 0.000 2.360 15 E HA -0.302 4.048 4.350 0.000 0.000 0.238 15 E C -0.156 176.569 176.600 0.208 0.000 1.186 15 E CA 0.431 56.940 56.400 0.182 0.000 0.719 15 E CB -1.502 28.322 29.700 0.207 0.000 1.236 15 E HN 0.464 nan 8.360 nan 0.000 0.386 16 Y N 1.035 121.388 120.300 0.087 0.000 2.411 16 Y HA 0.203 4.753 4.550 0.000 0.000 0.333 16 Y C 0.294 176.188 175.900 -0.010 0.000 1.186 16 Y CA 0.030 58.161 58.100 0.052 0.000 1.381 16 Y CB 0.597 39.053 38.460 -0.006 0.000 1.273 16 Y HN -0.065 nan 8.280 nan 0.000 0.546 17 R N 4.430 124.389 120.500 -0.901 0.000 2.673 17 R HA 0.178 4.518 4.340 0.000 0.000 0.281 17 R C 0.368 176.045 176.300 -1.039 0.000 0.991 17 R CA -0.787 54.854 56.100 -0.764 0.000 0.896 17 R CB 1.129 31.227 30.300 -0.336 0.000 1.201 17 R HN 0.890 nan 8.270 nan 0.000 0.457 18 H N -0.180 118.571 119.070 -0.532 0.000 2.495 18 H HA -0.013 4.543 4.556 0.000 0.000 0.287 18 H C -0.175 175.005 175.328 -0.246 0.000 1.033 18 H CA 1.031 56.901 56.048 -0.297 0.000 1.307 18 H CB 0.428 30.185 29.762 -0.009 0.000 1.401 18 H HN 0.377 nan 8.280 nan 0.000 0.555 19 D N -0.392 119.946 120.400 -0.103 0.000 2.469 19 D HA 0.328 4.969 4.640 0.000 0.000 0.251 19 D C 0.921 177.124 176.300 -0.163 0.000 1.173 19 D CA -0.218 53.719 54.000 -0.105 0.000 0.882 19 D CB 1.138 41.899 40.800 -0.065 0.000 1.129 19 D HN 0.047 nan 8.370 nan 0.000 0.549 20 A N 2.805 125.536 122.820 -0.148 0.000 1.978 20 A HA -0.176 4.144 4.320 0.000 0.000 0.220 20 A C 2.047 179.406 177.584 -0.375 0.000 1.170 20 A CA 2.015 53.911 52.037 -0.236 0.000 0.636 20 A CB -0.586 18.382 19.000 -0.054 0.000 0.810 20 A HN 0.625 nan 8.150 nan 0.000 0.448 21 S N 0.353 115.930 115.700 -0.205 0.000 2.465 21 S HA -0.124 4.346 4.470 0.000 0.000 0.241 21 S C 1.629 176.093 174.600 -0.228 0.000 1.000 21 S CA 1.630 59.722 58.200 -0.179 0.000 0.964 21 S CB -0.707 62.435 63.200 -0.096 0.000 0.763 21 S HN 0.989 nan 8.310 nan 0.000 0.512 22 S N -0.061 115.488 115.700 -0.251 0.000 2.557 22 S HA 0.357 4.827 4.470 0.000 0.000 0.223 22 S C 0.249 174.674 174.600 -0.291 0.000 0.969 22 S CA -0.500 57.570 58.200 -0.218 0.000 0.927 22 S CB -0.147 62.964 63.200 -0.148 0.000 0.806 22 S HN 0.255 nan 8.310 nan 0.000 0.489 23 V N 2.465 122.077 119.914 -0.503 0.000 2.614 23 V HA 0.337 4.457 4.120 0.000 0.000 0.291 23 V C 0.091 175.883 176.094 -0.503 0.000 1.049 23 V CA -0.107 61.828 62.300 -0.609 0.000 1.038 23 V CB 1.139 32.230 31.823 -1.220 0.000 0.980 23 V HN 0.660 nan 8.190 nan 0.000 0.481 24 Q N 4.865 124.505 119.800 -0.267 0.000 2.771 24 Q HA 0.368 4.709 4.340 0.000 0.000 0.247 24 Q C -1.073 174.906 176.000 -0.035 0.000 0.986 24 Q CA -0.446 55.270 55.803 -0.146 0.000 0.713 24 Q CB 0.613 29.291 28.738 -0.099 0.000 1.241 24 Q HN 0.920 nan 8.270 nan 0.000 0.488 25 H N 3.183 122.164 119.070 -0.148 0.000 2.954 25 H HA 0.266 4.822 4.556 0.000 0.000 0.361 25 H C -2.340 172.991 175.328 0.006 0.000 1.122 25 H CA -1.684 54.342 56.048 -0.038 0.000 1.217 25 H CB 2.328 32.091 29.762 0.003 0.000 1.776 25 H HN 0.411 nan 8.280 nan 0.000 0.533 26 P HA -0.076 nan 4.420 nan 0.000 0.217 26 P C 0.974 178.362 177.300 0.146 0.000 1.148 26 P CA 1.681 64.759 63.100 -0.036 0.000 0.828 26 P CB 0.138 31.767 31.700 -0.118 0.000 0.783 27 A N -2.226 120.864 122.820 0.450 0.000 2.123 27 A HA -0.043 4.277 4.320 0.000 0.000 0.214 27 A C 0.908 178.688 177.584 0.326 0.000 1.152 27 A CA -0.079 52.216 52.037 0.430 0.000 0.728 27 A CB -1.230 18.123 19.000 0.588 0.000 0.814 27 A HN 0.197 nan 8.150 nan 0.000 0.464 28 Y N 1.647 121.981 120.300 0.056 0.000 2.497 28 Y HA 0.345 4.895 4.550 0.000 0.000 0.334 28 Y C -0.130 175.605 175.900 -0.275 0.000 1.199 28 Y CA 0.046 57.925 58.100 -0.369 0.000 1.425 28 Y CB 0.391 38.262 38.460 -0.983 0.000 1.291 28 Y HN 0.345 nan 8.280 nan 0.000 0.562 29 E N 4.223 123.690 120.200 -1.222 0.000 2.272 29 E HA 0.198 4.548 4.350 0.000 0.000 0.269 29 E C -1.307 174.479 176.600 -1.357 0.000 0.877 29 E CA -0.983 54.853 56.400 -0.940 0.000 0.755 29 E CB 1.588 31.002 29.700 -0.477 0.000 1.192 29 E HN 0.631 nan 8.360 nan 0.000 0.422 30 E N 0.631 120.330 120.200 -0.835 0.000 2.465 30 E HA 0.151 4.501 4.350 0.000 0.000 0.260 30 E C 0.772 177.134 176.600 -0.398 0.000 0.980 30 E CA 1.068 57.157 56.400 -0.519 0.000 0.927 30 E CB 0.448 30.034 29.700 -0.191 0.000 0.934 30 E HN 0.851 nan 8.360 nan 0.000 0.459 31 G N 2.995 111.619 108.800 -0.295 0.000 2.253 31 G HA2 -0.255 3.705 3.960 0.000 0.000 0.209 31 G HA3 -0.255 3.705 3.960 0.000 0.000 0.209 31 G C 0.032 174.795 174.900 -0.228 0.000 0.997 31 G CA -0.486 44.496 45.100 -0.197 0.000 0.640 31 G HN 0.508 nan 8.290 nan 0.000 0.496 32 Q N 1.627 121.151 119.800 -0.460 0.000 2.288 32 Q HA 0.540 4.880 4.340 0.000 0.000 0.258 32 Q C 0.355 176.267 176.000 -0.146 0.000 0.957 32 Q CA 0.766 56.188 55.803 -0.636 0.000 0.919 32 Q CB 1.231 29.174 28.738 -1.326 0.000 1.185 32 Q HN 0.585 nan 8.270 nan 0.000 0.408 33 T N -2.680 111.929 114.554 0.092 0.000 2.816 33 T HA 0.232 4.583 4.350 0.000 0.000 0.299 33 T C 0.696 175.572 174.700 0.294 0.000 1.230 33 T CA -0.844 61.370 62.100 0.189 0.000 1.007 33 T CB 0.613 69.512 68.868 0.053 0.000 1.289 33 T HN 0.653 nan 8.240 nan 0.000 0.508 34 C N 0.309 119.661 119.300 0.087 0.000 2.413 34 C HA -0.024 4.436 4.460 0.000 0.000 0.276 34 C C 2.666 177.414 174.990 -0.404 0.000 1.248 34 C CA 0.650 59.610 59.018 -0.097 0.000 1.742 34 C CB -1.643 25.931 27.740 -0.277 0.000 2.017 34 C HN 0.838 nan 8.230 nan 0.000 0.481 35 L N 2.981 123.932 121.223 -0.454 0.000 2.081 35 L HA -0.160 4.180 4.340 0.000 0.000 0.212 35 L C 1.745 178.608 176.870 -0.010 0.000 1.080 35 L CA 2.290 56.932 54.840 -0.330 0.000 0.754 35 L CB -0.588 41.372 42.059 -0.165 0.000 0.893 35 L HN 0.608 nan 8.230 nan 0.000 0.433 36 N N -2.220 116.556 118.700 0.127 0.000 2.279 36 N HA 0.039 4.779 4.740 0.000 0.000 0.226 36 N C -0.145 175.483 175.510 0.197 0.000 1.126 36 N CA -0.173 53.001 53.050 0.206 0.000 0.846 36 N CB -1.066 37.574 38.487 0.256 0.000 1.050 36 N HN 0.243 nan 8.380 nan 0.000 0.502 37 C N 0.651 120.014 119.300 0.106 0.000 2.369 37 C HA 0.380 4.841 4.460 0.000 0.000 0.358 37 C C 1.848 176.756 174.990 -0.136 0.000 1.274 37 C CA -0.967 57.914 59.018 -0.228 0.000 1.935 37 C CB -0.599 27.060 27.740 -0.136 0.000 2.431 37 C HN 0.569 nan 8.230 nan 0.000 0.545 38 L N 5.184 126.248 121.223 -0.266 0.000 2.127 38 L HA -0.064 4.276 4.340 0.000 0.000 0.211 38 L C 1.840 178.671 176.870 -0.065 0.000 1.089 38 L CA 1.999 56.753 54.840 -0.143 0.000 0.757 38 L CB -0.345 41.596 42.059 -0.196 0.000 0.899 38 L HN 0.842 nan 8.230 nan 0.000 0.434 39 L N -1.899 119.287 121.223 -0.062 0.000 2.552 39 L HA -0.058 4.282 4.340 0.000 0.000 0.227 39 L C 0.206 177.133 176.870 0.094 0.000 1.146 39 L CA -0.128 54.711 54.840 -0.001 0.000 0.858 39 L CB -0.640 41.404 42.059 -0.026 0.000 0.969 39 L HN 0.164 nan 8.230 nan 0.000 0.451 40 Y N 1.926 122.220 120.300 -0.010 0.000 2.600 40 Y HA 0.019 4.569 4.550 0.000 0.000 0.351 40 Y C 1.790 177.700 175.900 0.017 0.000 1.042 40 Y CA -0.665 57.454 58.100 0.031 0.000 1.333 40 Y CB 0.563 39.055 38.460 0.053 0.000 1.172 40 Y HN 0.114 nan 8.280 nan 0.000 0.517 41 T N 0.002 114.476 114.554 -0.132 0.000 2.759 41 T HA -0.182 4.168 4.350 0.000 0.000 0.269 41 T C 0.542 175.159 174.700 -0.139 0.000 1.042 41 T CA 1.493 63.521 62.100 -0.120 0.000 1.140 41 T CB -0.135 68.684 68.868 -0.082 0.000 0.864 41 T HN 0.509 nan 8.240 nan 0.000 0.455 42 D N 0.939 121.173 120.400 -0.278 0.000 2.473 42 D HA 0.614 5.254 4.640 0.000 0.000 0.226 42 D C 0.986 177.244 176.300 -0.070 0.000 1.089 42 D CA -0.171 53.732 54.000 -0.162 0.000 0.883 42 D CB 1.027 41.720 40.800 -0.177 0.000 1.029 42 D HN 0.261 nan 8.370 nan 0.000 0.517 43 A N 2.646 125.496 122.820 0.050 0.000 2.125 43 A HA -0.127 4.193 4.320 0.000 0.000 0.219 43 A C 1.823 179.497 177.584 0.150 0.000 1.156 43 A CA 1.584 53.714 52.037 0.154 0.000 0.671 43 A CB -0.194 18.870 19.000 0.108 0.000 0.794 43 A HN 0.506 nan 8.150 nan 0.000 0.459 44 S N -1.117 114.638 115.700 0.092 0.000 2.556 44 S HA 0.515 4.986 4.470 0.000 0.000 0.216 44 S C 0.787 175.449 174.600 0.104 0.000 0.970 44 S CA 0.349 58.601 58.200 0.086 0.000 0.912 44 S CB -0.249 62.982 63.200 0.052 0.000 0.790 44 S HN 0.815 nan 8.310 nan 0.000 0.504 45 A N 1.900 124.797 122.820 0.129 0.000 2.544 45 A HA 0.364 4.684 4.320 0.000 0.000 0.301 45 A C 0.970 178.696 177.584 0.237 0.000 1.368 45 A CA -0.548 51.577 52.037 0.147 0.000 1.045 45 A CB -0.079 18.957 19.000 0.060 0.000 1.129 45 A HN 0.566 nan 8.150 nan 0.000 0.540 46 Q N 1.092 120.978 119.800 0.144 0.000 2.444 46 Q HA -0.077 4.263 4.340 0.000 0.000 0.206 46 Q C 0.298 176.325 176.000 0.044 0.000 0.948 46 Q CA 1.073 56.934 55.803 0.097 0.000 0.946 46 Q CB 0.349 29.124 28.738 0.061 0.000 1.027 46 Q HN 0.970 nan 8.270 nan 0.000 0.513 47 D N -1.046 119.399 120.400 0.075 0.000 3.234 47 D HA -0.020 4.620 4.640 0.000 0.000 0.281 47 D C -0.166 175.986 176.300 -0.248 0.000 1.405 47 D CA 0.287 54.269 54.000 -0.030 0.000 1.115 47 D CB -0.238 40.655 40.800 0.156 0.000 1.198 47 D HN 0.022 nan 8.370 nan 0.000 0.388 48 W N 0.335 121.721 121.300 0.143 0.000 2.839 48 W HA 0.706 5.366 4.660 0.000 0.000 0.334 48 W C 0.057 176.664 176.519 0.146 0.000 1.064 48 W CA -0.603 56.835 57.345 0.154 0.000 1.236 48 W CB 2.644 32.147 29.460 0.071 0.000 1.405 48 W HN 0.317 nan 8.180 nan 0.000 0.478 49 G N 2.348 111.370 108.800 0.369 0.000 2.684 49 G HA2 0.742 4.702 3.960 0.000 0.000 0.290 49 G HA3 0.742 4.702 3.960 0.000 0.000 0.290 49 G C -3.190 171.690 174.900 -0.033 0.000 1.425 49 G CA -1.604 43.500 45.100 0.007 0.000 0.822 49 G HN 0.015 nan 8.290 nan 0.000 0.482 50 P HA 0.412 nan 4.420 nan 0.000 0.274 50 P C -0.609 176.655 177.300 -0.059 0.000 1.237 50 P CA -0.348 62.715 63.100 -0.063 0.000 0.793 50 P CB 1.545 33.203 31.700 -0.070 0.000 0.977 51 C N 1.691 121.039 119.300 0.080 0.000 2.481 51 C HA 0.324 4.784 4.460 0.000 0.000 0.324 51 C C 1.953 177.003 174.990 0.100 0.000 1.170 51 C CA -0.091 59.018 59.018 0.153 0.000 1.361 51 C CB 0.119 28.051 27.740 0.320 0.000 1.977 51 C HN 0.628 nan 8.230 nan 0.000 0.459 52 S N 2.778 118.500 115.700 0.038 0.000 2.402 52 S HA -0.168 4.302 4.470 0.000 0.000 0.233 52 S C 1.508 176.079 174.600 -0.049 0.000 1.030 52 S CA 1.708 59.902 58.200 -0.009 0.000 1.003 52 S CB -0.051 63.131 63.200 -0.030 0.000 0.813 52 S HN 0.889 nan 8.310 nan 0.000 0.477 53 V N 0.190 120.052 119.914 -0.087 0.000 3.461 53 V HA 0.200 4.320 4.120 0.000 0.000 0.267 53 V C -0.539 175.273 176.094 -0.470 0.000 1.186 53 V CA 0.813 62.947 62.300 -0.277 0.000 1.154 53 V CB -0.338 31.283 31.823 -0.337 0.000 0.802 53 V HN 0.419 nan 8.190 nan 0.000 0.474 54 F N 1.474 121.403 119.950 -0.035 0.000 2.531 54 F HA 0.474 5.001 4.527 0.000 0.000 0.333 54 F C -2.321 173.460 175.800 -0.031 0.000 1.292 54 F CA -3.034 54.939 58.000 -0.044 0.000 1.184 54 F CB 0.627 39.585 39.000 -0.069 0.000 1.426 54 F HN 0.075 nan 8.300 nan 0.000 0.559 55 P HA 0.155 nan 4.420 nan 0.000 0.264 55 P C 0.974 178.313 177.300 0.065 0.000 1.183 55 P CA 0.974 64.107 63.100 0.055 0.000 0.763 55 P CB 0.794 32.504 31.700 0.016 0.000 0.807 56 G N 0.673 109.499 108.800 0.044 0.000 2.162 56 G HA2 -0.208 3.752 3.960 0.000 0.000 0.260 56 G HA3 -0.208 3.752 3.960 0.000 0.000 0.260 56 G C 0.104 175.023 174.900 0.032 0.000 0.976 56 G CA 0.145 45.263 45.100 0.031 0.000 0.655 56 G HN 0.542 nan 8.290 nan 0.000 0.533 57 K N -0.567 119.865 120.400 0.054 0.000 2.400 57 K HA 0.784 5.104 4.320 0.000 0.000 0.246 57 K C -0.070 176.563 176.600 0.055 0.000 0.995 57 K CA -0.870 55.437 56.287 0.033 0.000 0.840 57 K CB 1.668 34.175 32.500 0.013 0.000 1.293 57 K HN 0.157 nan 8.250 nan 0.000 0.445 58 L N 1.561 122.826 121.223 0.069 0.000 2.322 58 L HA 0.521 4.861 4.340 0.000 0.000 0.281 58 L C 0.090 177.151 176.870 0.318 0.000 1.014 58 L CA -1.256 53.695 54.840 0.185 0.000 0.815 58 L CB 1.729 43.912 42.059 0.207 0.000 1.247 58 L HN 0.343 nan 8.230 nan 0.000 0.421 59 V N -0.108 120.029 119.914 0.371 0.000 2.881 59 V HA 0.547 4.667 4.120 0.000 0.000 0.316 59 V C 0.210 176.516 176.094 0.354 0.000 1.070 59 V CA -0.747 61.778 62.300 0.374 0.000 0.976 59 V CB 1.821 33.768 31.823 0.206 0.000 1.038 59 V HN 0.757 nan 8.190 nan 0.000 0.446 60 S N 1.905 117.648 115.700 0.071 0.000 2.510 60 S HA 0.456 4.926 4.470 0.000 0.000 0.279 60 S C 1.408 175.821 174.600 -0.311 0.000 1.284 60 S CA 0.051 57.864 58.200 -0.644 0.000 1.059 60 S CB 0.715 63.587 63.200 -0.547 0.000 0.901 60 S HN 1.676 nan 8.310 nan 0.000 0.491 61 A N 5.004 127.596 122.820 -0.379 0.000 2.024 61 A HA -0.100 4.220 4.320 0.000 0.000 0.220 61 A C 1.509 178.917 177.584 -0.294 0.000 1.164 61 A CA 1.784 53.590 52.037 -0.385 0.000 0.643 61 A CB -0.698 18.178 19.000 -0.206 0.000 0.806 61 A HN 0.946 nan 8.150 nan 0.000 0.451 62 N N -0.620 117.933 118.700 -0.245 0.000 2.270 62 N HA 0.282 5.022 4.740 0.000 0.000 0.198 62 N C 0.876 176.325 175.510 -0.101 0.000 1.117 62 N CA 0.249 53.210 53.050 -0.149 0.000 0.845 62 N CB 0.453 38.856 38.487 -0.140 0.000 0.980 62 N HN 0.435 nan 8.380 nan 0.000 0.486 63 G N -0.035 108.710 108.800 -0.092 0.000 2.510 63 G HA2 0.394 4.354 3.960 0.000 0.000 0.280 63 G HA3 0.394 4.354 3.960 0.000 0.000 0.280 63 G C -1.249 173.722 174.900 0.119 0.000 1.386 63 G CA -0.345 44.714 45.100 -0.069 0.000 1.047 63 G HN 0.282 nan 8.290 nan 0.000 0.527 64 W N -1.578 119.631 121.300 -0.151 0.000 3.161 64 W HA 0.440 5.101 4.660 0.000 0.000 0.314 64 W C -0.794 175.761 176.519 0.060 0.000 1.245 64 W CA -0.882 56.470 57.345 0.012 0.000 1.191 64 W CB 0.788 30.210 29.460 -0.064 0.000 1.392 64 W HN 0.933 nan 8.180 nan 0.000 0.568 65 C N 1.243 120.152 119.300 -0.652 0.000 3.321 65 C HA 0.618 5.078 4.460 0.000 0.000 0.329 65 C C 1.368 175.518 174.990 -1.401 0.000 1.394 65 C CA 0.113 58.789 59.018 -0.570 0.000 1.291 65 C CB 1.235 29.030 27.740 0.092 0.000 1.606 65 C HN 1.080 nan 8.230 nan 0.000 0.463 66 T N -1.003 113.059 114.554 -0.820 0.000 2.977 66 T HA -0.020 4.330 4.350 0.000 0.000 0.271 66 T C 1.434 175.945 174.700 -0.314 0.000 1.105 66 T CA 1.752 63.500 62.100 -0.586 0.000 1.116 66 T CB -0.466 68.264 68.868 -0.230 0.000 0.878 66 T HN 1.633 nan 8.240 nan 0.000 0.509 67 A N -0.122 122.540 122.820 -0.264 0.000 2.259 67 A HA 0.320 4.640 4.320 0.000 0.000 0.208 67 A C 0.533 178.042 177.584 -0.125 0.000 1.201 67 A CA -0.769 51.178 52.037 -0.151 0.000 0.824 67 A CB -1.072 17.843 19.000 -0.141 0.000 0.838 67 A HN 0.743 nan 8.150 nan 0.000 0.485 68 W N 0.057 121.133 121.300 -0.373 0.000 2.295 68 W HA 0.306 4.966 4.660 0.000 0.000 0.335 68 W C -0.344 176.129 176.519 -0.075 0.000 1.351 68 W CA 1.085 58.285 57.345 -0.242 0.000 1.273 68 W CB 0.405 29.672 29.460 -0.322 0.000 1.214 68 W HN 0.093 nan 8.180 nan 0.000 0.563 69 V N 7.047 126.335 119.914 -1.044 0.000 2.777 69 V HA 0.692 4.812 4.120 0.000 0.000 0.306 69 V C -0.207 175.030 176.094 -1.428 0.000 1.112 69 V CA -0.694 61.036 62.300 -0.950 0.000 0.917 69 V CB 1.309 32.902 31.823 -0.384 0.000 1.018 69 V HN 0.886 nan 8.190 nan 0.000 0.426 70 A N 6.303 128.414 122.820 -1.182 0.000 2.531 70 A HA 0.472 4.792 4.320 0.000 0.000 0.236 70 A C 0.564 177.951 177.584 -0.328 0.000 1.062 70 A CA 0.182 51.846 52.037 -0.623 0.000 0.760 70 A CB 0.101 19.034 19.000 -0.112 0.000 0.995 70 A HN 0.991 nan 8.150 nan 0.000 0.501 71 R N 0.000 120.391 120.500 -0.182 0.000 0.000 71 R HA 0.000 4.340 4.340 0.000 0.000 0.000 71 R CA 0.000 56.043 56.100 -0.096 0.000 0.000 71 R CB 0.000 30.286 30.300 -0.023 0.000 0.000 71 R HN 0.000 nan 8.270 nan 0.000 0.000