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 3nm9_1_D DATA FIRST_RESID 2 DATA SEQUENCE SDKPKRPLSA YALWLNSARE SIKRENPGIK VTEVAKRGGE LWRAMKDKSE DATA SEQUENCE WEAKAAKAKD DYDRAVKEFE ANG 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 2 S HA 0.000 nan 4.470 nan 0.000 0.000 2 S C 0.000 174.768 174.600 0.281 0.000 0.000 2 S CA 0.000 58.330 58.200 0.217 0.000 0.000 2 S CB 0.000 63.269 63.200 0.116 0.000 0.000 3 D N 3.624 124.083 120.400 0.099 0.000 2.351 3 D HA 0.305 4.946 4.640 0.001 0.000 0.251 3 D C -0.328 175.732 176.300 -0.400 0.000 1.137 3 D CA 0.013 53.975 54.000 -0.063 0.000 0.879 3 D CB 0.684 41.448 40.800 -0.060 0.000 1.181 3 D HN 0.388 nan 8.370 nan 0.000 0.448 4 K N 1.398 121.359 120.400 -0.733 0.000 2.401 4 K HA 0.300 4.621 4.320 0.001 0.000 0.278 4 K C -2.495 173.794 176.600 -0.519 0.000 1.018 4 K CA -1.155 54.402 56.287 -1.216 0.000 0.981 4 K CB -0.251 31.726 32.500 -0.872 0.000 0.933 4 K HN 0.013 nan 8.250 nan 0.000 0.477 5 P HA -0.080 nan 4.420 nan 0.000 0.264 5 P C -0.765 176.538 177.300 0.005 0.000 1.179 5 P CA 0.074 63.099 63.100 -0.125 0.000 0.763 5 P CB 0.442 32.078 31.700 -0.107 0.000 0.806 6 K N 2.471 122.897 120.400 0.044 0.000 2.168 6 K HA 0.193 4.514 4.320 0.001 0.000 0.258 6 K C 0.666 177.322 176.600 0.095 0.000 1.010 6 K CA -0.440 55.873 56.287 0.043 0.000 0.929 6 K CB 0.476 32.978 32.500 0.003 0.000 0.998 6 K HN 0.362 nan 8.250 nan 0.000 0.479 7 R N 2.265 122.746 120.500 -0.033 0.000 2.698 7 R HA 0.041 4.382 4.340 0.001 0.000 0.266 7 R C -1.990 174.118 176.300 -0.320 0.000 1.026 7 R CA -1.069 54.857 56.100 -0.290 0.000 1.102 7 R CB -0.311 29.861 30.300 -0.212 0.000 0.978 7 R HN 0.506 nan 8.270 nan 0.000 0.436 8 P HA 0.106 nan 4.420 nan 0.000 0.274 8 P C -0.247 176.957 177.300 -0.161 0.000 1.231 8 P CA -0.276 62.659 63.100 -0.276 0.000 0.790 8 P CB 0.655 32.169 31.700 -0.309 0.000 0.951 9 L N 1.399 122.576 121.223 -0.077 0.000 2.416 9 L HA 0.107 4.448 4.340 0.001 0.000 0.272 9 L C 1.487 178.337 176.870 -0.033 0.000 1.161 9 L CA -0.137 54.671 54.840 -0.053 0.000 0.845 9 L CB 0.456 42.496 42.059 -0.031 0.000 1.119 9 L HN 0.542 nan 8.230 nan 0.000 0.464 10 S N 2.365 118.043 115.700 -0.037 0.000 2.614 10 S HA 0.280 4.751 4.470 0.001 0.000 0.265 10 S C 1.195 175.798 174.600 0.005 0.000 1.303 10 S CA -0.159 58.034 58.200 -0.012 0.000 1.000 10 S CB 1.587 64.776 63.200 -0.018 0.000 0.935 10 S HN 0.714 nan 8.310 nan 0.000 0.551 11 A N 1.552 124.416 122.820 0.074 0.000 1.903 11 A HA -0.150 4.171 4.320 0.001 0.000 0.219 11 A C 1.985 179.454 177.584 -0.191 0.000 1.191 11 A CA 2.171 54.314 52.037 0.177 0.000 0.638 11 A CB -1.673 17.584 19.000 0.428 0.000 0.823 11 A HN 1.185 nan 8.150 nan 0.000 0.451 12 Y N 0.336 120.166 120.300 -0.784 0.000 2.242 12 Y HA 0.022 4.573 4.550 0.002 0.000 0.291 12 Y C 2.550 178.126 175.900 -0.539 0.000 1.137 12 Y CA 1.200 58.515 58.100 -1.309 0.000 1.181 12 Y CB -0.468 37.172 38.460 -1.367 0.000 0.989 12 Y HN 0.298 nan 8.280 nan 0.000 0.527 13 A N 0.347 122.962 122.820 -0.341 0.000 1.969 13 A HA -0.101 4.220 4.320 0.001 0.000 0.218 13 A C 2.236 179.611 177.584 -0.349 0.000 1.169 13 A CA 1.669 53.509 52.037 -0.328 0.000 0.635 13 A CB -0.956 17.967 19.000 -0.129 0.000 0.810 13 A HN 0.572 nan 8.150 nan 0.000 0.445 14 L N -2.547 118.534 121.223 -0.237 0.000 2.068 14 L HA -0.126 4.215 4.340 0.001 0.000 0.204 14 L C 2.493 179.085 176.870 -0.463 0.000 1.076 14 L CA 1.421 56.179 54.840 -0.137 0.000 0.753 14 L CB -0.539 41.626 42.059 0.178 0.000 0.910 14 L HN 0.776 nan 8.230 nan 0.000 0.439 15 W N 0.966 121.675 121.300 -0.986 0.000 2.332 15 W HA -0.302 4.359 4.660 0.001 0.000 0.321 15 W C 2.264 178.198 176.519 -0.975 0.000 1.219 15 W CA 1.497 57.815 57.345 -1.713 0.000 1.277 15 W CB -0.579 28.057 29.460 -1.373 0.000 1.161 15 W HN 0.015 nan 8.180 nan 0.000 0.476 16 L N 2.254 122.761 121.223 -1.193 0.000 2.089 16 L HA -0.311 4.030 4.340 0.001 0.000 0.213 16 L C 1.936 178.295 176.870 -0.852 0.000 1.079 16 L CA 2.345 56.399 54.840 -1.311 0.000 0.758 16 L CB -1.312 40.103 42.059 -1.074 0.000 0.891 16 L HN 0.073 nan 8.230 nan 0.000 0.433 17 N N -0.947 117.389 118.700 -0.607 0.000 2.223 17 N HA -0.134 4.607 4.740 0.001 0.000 0.185 17 N C 1.961 177.259 175.510 -0.353 0.000 1.016 17 N CA 1.397 54.219 53.050 -0.380 0.000 0.863 17 N CB -0.354 37.990 38.487 -0.239 0.000 0.983 17 N HN 0.598 nan 8.380 nan 0.000 0.429 18 S N -1.120 114.314 115.700 -0.442 0.000 2.528 18 S HA 0.308 4.779 4.470 0.001 0.000 0.219 18 S C 1.383 175.766 174.600 -0.362 0.000 0.985 18 S CA 0.368 58.396 58.200 -0.288 0.000 0.914 18 S CB 0.328 63.471 63.200 -0.095 0.000 0.776 18 S HN 0.243 nan 8.310 nan 0.000 0.526 19 A N 0.744 123.181 122.820 -0.640 0.000 2.508 19 A HA 0.471 4.792 4.320 0.001 0.000 0.250 19 A C 1.859 179.160 177.584 -0.471 0.000 1.208 19 A CA -0.085 51.589 52.037 -0.606 0.000 0.960 19 A CB -0.207 18.132 19.000 -1.100 0.000 1.099 19 A HN 0.414 nan 8.150 nan 0.000 0.542 20 R N 0.540 120.772 120.500 -0.446 0.000 2.080 20 R HA -0.147 4.194 4.340 0.001 0.000 0.236 20 R C 1.532 177.717 176.300 -0.192 0.000 1.137 20 R CA 1.881 57.795 56.100 -0.310 0.000 0.943 20 R CB -0.056 30.082 30.300 -0.270 0.000 0.846 20 R HN 0.368 nan 8.270 nan 0.000 0.431 21 E N 0.030 120.134 120.200 -0.160 0.000 2.204 21 E HA -0.135 4.216 4.350 0.001 0.000 0.194 21 E C 1.921 178.476 176.600 -0.076 0.000 0.989 21 E CA 1.430 57.770 56.400 -0.100 0.000 0.824 21 E CB -0.123 29.528 29.700 -0.081 0.000 0.756 21 E HN 0.423 nan 8.360 nan 0.000 0.477 22 S N 0.489 116.139 115.700 -0.083 0.000 2.387 22 S HA -0.063 4.408 4.470 0.001 0.000 0.226 22 S C 2.145 176.726 174.600 -0.032 0.000 1.026 22 S CA 0.473 58.648 58.200 -0.042 0.000 0.972 22 S CB -0.352 62.835 63.200 -0.022 0.000 0.814 22 S HN 0.173 nan 8.310 nan 0.000 0.477 23 I N 1.621 122.157 120.570 -0.058 0.000 2.226 23 I HA -0.142 4.029 4.170 0.001 0.000 0.245 23 I C 2.714 178.815 176.117 -0.028 0.000 1.100 23 I CA 1.240 62.521 61.300 -0.032 0.000 1.374 23 I CB -0.273 37.698 38.000 -0.048 0.000 1.057 23 I HN 0.273 nan 8.210 nan 0.000 0.413 24 K N 0.390 120.763 120.400 -0.045 0.000 2.097 24 K HA -0.128 4.193 4.320 0.001 0.000 0.206 24 K C 2.262 178.849 176.600 -0.022 0.000 1.049 24 K CA 0.966 57.232 56.287 -0.034 0.000 0.933 24 K CB -0.215 32.258 32.500 -0.045 0.000 0.717 24 K HN 0.265 nan 8.250 nan 0.000 0.442 25 R N 1.220 121.708 120.500 -0.021 0.000 2.115 25 R HA -0.101 4.240 4.340 0.001 0.000 0.230 25 R C 1.719 178.017 176.300 -0.003 0.000 1.111 25 R CA 1.190 57.283 56.100 -0.011 0.000 0.976 25 R CB 0.046 30.340 30.300 -0.010 0.000 0.870 25 R HN 0.396 nan 8.270 nan 0.000 0.445 26 E N -0.247 119.954 120.200 0.002 0.000 2.385 26 E HA 0.028 4.379 4.350 0.001 0.000 0.194 26 E C -0.059 176.546 176.600 0.010 0.000 1.013 26 E CA 0.256 56.662 56.400 0.010 0.000 0.866 26 E CB 0.263 29.976 29.700 0.020 0.000 0.832 26 E HN 0.259 nan 8.360 nan 0.000 0.500 27 N N 1.918 120.621 118.700 0.005 0.000 2.750 27 N HA 0.216 4.957 4.740 0.001 0.000 0.253 27 N C -2.853 172.657 175.510 -0.001 0.000 1.408 27 N CA -1.133 51.920 53.050 0.005 0.000 0.780 27 N CB 1.471 39.963 38.487 0.008 0.000 1.191 27 N HN -0.069 nan 8.380 nan 0.000 0.511 28 P HA 0.091 nan 4.420 nan 0.000 0.264 28 P C 1.035 178.332 177.300 -0.004 0.000 1.193 28 P CA 0.819 63.916 63.100 -0.004 0.000 0.763 28 P CB 0.505 32.203 31.700 -0.003 0.000 0.810 29 G N 2.968 111.764 108.800 -0.007 0.000 2.143 29 G HA2 -0.277 3.684 3.960 0.001 0.000 0.249 29 G HA3 -0.277 3.684 3.960 0.001 0.000 0.249 29 G C 0.214 175.111 174.900 -0.005 0.000 0.981 29 G CA -0.382 44.714 45.100 -0.006 0.000 0.665 29 G HN 0.602 nan 8.290 nan 0.000 0.528 30 I N 0.729 121.296 120.570 -0.006 0.000 2.648 30 I HA 0.265 4.435 4.170 0.001 0.000 0.284 30 I C 0.837 176.949 176.117 -0.007 0.000 1.153 30 I CA -0.123 61.175 61.300 -0.004 0.000 1.426 30 I CB 0.304 38.303 38.000 -0.002 0.000 1.381 30 I HN 0.087 nan 8.210 nan 0.000 0.571 31 K N 5.089 125.486 120.400 -0.004 0.000 2.237 31 K HA 0.133 4.454 4.320 0.001 0.000 0.270 31 K C 1.112 177.708 176.600 -0.006 0.000 1.015 31 K CA -0.571 55.712 56.287 -0.006 0.000 0.949 31 K CB 1.448 33.946 32.500 -0.003 0.000 0.976 31 K HN 0.520 nan 8.250 nan 0.000 0.472 32 V N 0.752 120.660 119.914 -0.011 0.000 2.317 32 V HA -0.343 3.778 4.120 0.001 0.000 0.251 32 V C 2.154 178.246 176.094 -0.004 0.000 1.065 32 V CA 2.413 64.705 62.300 -0.013 0.000 1.049 32 V CB -1.647 30.166 31.823 -0.016 0.000 0.651 32 V HN 1.014 nan 8.190 nan 0.000 0.450 33 T N -0.000 114.554 114.554 -0.000 0.000 2.652 33 T HA -0.288 4.063 4.350 0.001 0.000 0.267 33 T C 1.695 176.404 174.700 0.014 0.000 1.039 33 T CA 1.919 64.023 62.100 0.006 0.000 1.153 33 T CB -0.579 68.292 68.868 0.004 0.000 0.863 33 T HN 0.597 nan 8.240 nan 0.000 0.428 34 E N 0.829 121.037 120.200 0.012 0.000 2.150 34 E HA -0.007 4.344 4.350 0.001 0.000 0.193 34 E C 2.352 178.968 176.600 0.026 0.000 0.985 34 E CA 0.672 57.083 56.400 0.019 0.000 0.814 34 E CB -0.355 29.353 29.700 0.014 0.000 0.752 34 E HN 0.328 nan 8.360 nan 0.000 0.466 35 V N 1.170 121.093 119.914 0.016 0.000 2.407 35 V HA -0.261 3.860 4.120 0.001 0.000 0.248 35 V C 2.242 178.358 176.094 0.038 0.000 1.055 35 V CA 1.778 64.085 62.300 0.012 0.000 1.049 35 V CB -0.658 31.154 31.823 -0.018 0.000 0.662 35 V HN 0.345 nan 8.190 nan 0.000 0.455 36 A N -0.179 122.668 122.820 0.045 0.000 1.873 36 A HA -0.225 4.095 4.320 0.001 0.000 0.215 36 A C 2.345 180.002 177.584 0.121 0.000 1.186 36 A CA 2.013 54.103 52.037 0.089 0.000 0.616 36 A CB -0.437 18.600 19.000 0.062 0.000 0.823 36 A HN 0.492 nan 8.150 nan 0.000 0.442 37 K N -0.889 119.559 120.400 0.079 0.000 2.148 37 K HA -0.164 4.157 4.320 0.001 0.000 0.204 37 K C 2.271 178.932 176.600 0.102 0.000 1.050 37 K CA 1.409 57.740 56.287 0.074 0.000 0.942 37 K CB -0.073 32.455 32.500 0.046 0.000 0.724 37 K HN 0.284 nan 8.250 nan 0.000 0.446 38 R N 0.224 120.788 120.500 0.107 0.000 2.062 38 R HA -0.009 4.332 4.340 0.001 0.000 0.229 38 R C 2.158 178.592 176.300 0.223 0.000 1.128 38 R CA 1.864 58.042 56.100 0.129 0.000 0.960 38 R CB -1.065 29.290 30.300 0.092 0.000 0.855 38 R HN 0.315 nan 8.270 nan 0.000 0.432 39 G N -0.850 108.102 108.800 0.254 0.000 2.469 39 G HA2 -0.253 3.708 3.960 0.001 0.000 0.220 39 G HA3 -0.253 3.708 3.960 0.001 0.000 0.220 39 G C 1.499 176.789 174.900 0.650 0.000 1.136 39 G CA 0.931 46.310 45.100 0.465 0.000 0.759 39 G HN 0.530 nan 8.290 nan 0.000 0.562 40 G N 0.225 109.261 108.800 0.394 0.000 2.394 40 G HA2 -0.084 3.876 3.960 0.001 0.000 0.214 40 G HA3 -0.084 3.876 3.960 0.001 0.000 0.214 40 G C 1.574 176.602 174.900 0.214 0.000 1.176 40 G CA 1.011 46.260 45.100 0.249 0.000 0.786 40 G HN 0.499 nan 8.290 nan 0.000 0.533 41 E N -0.208 120.094 120.200 0.170 0.000 2.085 41 E HA -0.076 4.275 4.350 0.001 0.000 0.194 41 E C 2.548 179.211 176.600 0.106 0.000 0.994 41 E CA 0.729 57.196 56.400 0.111 0.000 0.801 41 E CB -0.131 29.624 29.700 0.092 0.000 0.743 41 E HN 0.418 nan 8.360 nan 0.000 0.453 42 L N -0.238 121.089 121.223 0.173 0.000 2.095 42 L HA -0.109 4.232 4.340 0.001 0.000 0.204 42 L C 2.395 179.224 176.870 -0.069 0.000 1.080 42 L CA 0.711 55.618 54.840 0.112 0.000 0.759 42 L CB -0.512 41.723 42.059 0.292 0.000 0.914 42 L HN 0.392 nan 8.230 nan 0.000 0.439 43 W N 1.814 122.944 121.300 -0.283 0.000 2.335 43 W HA -0.238 4.423 4.660 0.001 0.000 0.311 43 W C 2.483 178.866 176.519 -0.226 0.000 1.213 43 W CA 1.605 58.692 57.345 -0.429 0.000 1.274 43 W CB -0.142 29.250 29.460 -0.112 0.000 1.148 43 W HN 0.104 nan 8.180 nan 0.000 0.498 44 R N 0.055 120.529 120.500 -0.044 0.000 2.152 44 R HA -0.115 4.226 4.340 0.001 0.000 0.232 44 R C 2.270 178.474 176.300 -0.159 0.000 1.117 44 R CA 1.347 57.377 56.100 -0.117 0.000 0.981 44 R CB -0.662 29.628 30.300 -0.017 0.000 0.870 44 R HN 0.126 nan 8.270 nan 0.000 0.451 45 A N 0.587 123.327 122.820 -0.134 0.000 2.169 45 A HA 0.039 4.360 4.320 0.001 0.000 0.212 45 A C 1.144 178.622 177.584 -0.176 0.000 1.153 45 A CA -0.035 51.930 52.037 -0.119 0.000 0.756 45 A CB -0.086 18.877 19.000 -0.061 0.000 0.813 45 A HN 0.178 nan 8.150 nan 0.000 0.471 46 M N 0.625 120.046 119.600 -0.298 0.000 2.194 46 M HA 0.137 4.617 4.480 0.001 0.000 0.347 46 M C 0.532 176.649 176.300 -0.305 0.000 1.439 46 M CA 0.038 55.138 55.300 -0.334 0.000 1.131 46 M CB 0.717 32.994 32.600 -0.539 0.000 1.733 46 M HN 0.228 nan 8.290 nan 0.000 0.467 47 K N 1.926 122.211 120.400 -0.191 0.000 2.007 47 K HA -0.067 4.254 4.320 0.001 0.000 0.206 47 K C 0.129 176.638 176.600 -0.152 0.000 1.047 47 K CA 1.047 57.244 56.287 -0.150 0.000 0.937 47 K CB 0.096 32.539 32.500 -0.094 0.000 0.718 47 K HN 0.563 nan 8.250 nan 0.000 0.438 48 D N 0.699 121.023 120.400 -0.126 0.000 2.428 48 D HA 0.076 4.717 4.640 0.001 0.000 0.221 48 D C -0.070 176.171 176.300 -0.100 0.000 1.123 48 D CA 0.003 53.947 54.000 -0.093 0.000 0.869 48 D CB 0.728 41.498 40.800 -0.050 0.000 1.032 48 D HN -0.090 nan 8.370 nan 0.000 0.506 49 K N 1.810 122.136 120.400 -0.123 0.000 2.358 49 K HA -0.007 4.314 4.320 0.001 0.000 0.197 49 K C 1.765 178.402 176.600 0.062 0.000 1.025 49 K CA 0.032 56.274 56.287 -0.075 0.000 1.104 49 K CB 0.392 32.746 32.500 -0.242 0.000 0.855 49 K HN 0.395 nan 8.250 nan 0.000 0.531 50 S N 2.075 117.771 115.700 -0.006 0.000 2.369 50 S HA -0.292 4.179 4.470 0.001 0.000 0.225 50 S C 1.979 176.549 174.600 -0.051 0.000 1.043 50 S CA 1.818 60.008 58.200 -0.016 0.000 1.074 50 S CB -0.256 62.920 63.200 -0.040 0.000 0.962 50 S HN 0.432 nan 8.310 nan 0.000 0.433 51 E N -0.093 119.998 120.200 -0.182 0.000 2.086 51 E HA -0.215 4.135 4.350 0.001 0.000 0.200 51 E C 1.745 178.117 176.600 -0.379 0.000 1.012 51 E CA 1.873 58.024 56.400 -0.416 0.000 0.812 51 E CB -0.350 28.890 29.700 -0.766 0.000 0.743 51 E HN 0.877 nan 8.360 nan 0.000 0.453 52 W N 0.396 121.801 121.300 0.175 0.000 2.584 52 W HA 0.042 4.702 4.660 0.001 0.000 0.264 52 W C 2.147 178.795 176.519 0.215 0.000 1.264 52 W CA 0.225 57.718 57.345 0.246 0.000 1.306 52 W CB 0.184 29.914 29.460 0.450 0.000 1.110 52 W HN 0.128 nan 8.180 nan 0.000 0.606 53 E N 0.452 120.849 120.200 0.329 0.000 2.158 53 E HA -0.068 4.282 4.350 0.001 0.000 0.191 53 E C 2.352 179.033 176.600 0.135 0.000 0.982 53 E CA 0.935 57.474 56.400 0.231 0.000 0.823 53 E CB -0.295 29.512 29.700 0.178 0.000 0.766 53 E HN 0.205 nan 8.360 nan 0.000 0.468 54 A N 2.037 124.904 122.820 0.078 0.000 1.877 54 A HA -0.207 4.114 4.320 0.001 0.000 0.216 54 A C 1.978 179.594 177.584 0.052 0.000 1.186 54 A CA 1.359 53.419 52.037 0.037 0.000 0.620 54 A CB -0.223 18.767 19.000 -0.016 0.000 0.822 54 A HN 0.014 nan 8.150 nan 0.000 0.443 55 K N -0.371 120.068 120.400 0.066 0.000 2.057 55 K HA -0.007 4.313 4.320 0.001 0.000 0.206 55 K C 2.320 178.990 176.600 0.117 0.000 1.050 55 K CA 0.986 57.325 56.287 0.087 0.000 0.935 55 K CB -0.345 32.228 32.500 0.121 0.000 0.715 55 K HN 0.424 nan 8.250 nan 0.000 0.439 56 A N 1.822 124.736 122.820 0.157 0.000 1.940 56 A HA -0.175 4.146 4.320 0.001 0.000 0.219 56 A C 2.381 180.020 177.584 0.092 0.000 1.176 56 A CA 2.018 54.133 52.037 0.130 0.000 0.631 56 A CB -0.598 18.499 19.000 0.162 0.000 0.814 56 A HN 0.349 nan 8.150 nan 0.000 0.446 57 A N -0.184 122.689 122.820 0.088 0.000 1.841 57 A HA -0.099 4.222 4.320 0.001 0.000 0.214 57 A C 2.060 179.685 177.584 0.067 0.000 1.195 57 A CA 2.231 54.311 52.037 0.072 0.000 0.611 57 A CB -0.469 18.569 19.000 0.062 0.000 0.835 57 A HN 0.407 nan 8.150 nan 0.000 0.443 58 K N 0.544 120.981 120.400 0.061 0.000 2.152 58 K HA -0.051 4.270 4.320 0.001 0.000 0.206 58 K C 1.834 178.476 176.600 0.069 0.000 1.048 58 K CA 1.724 58.045 56.287 0.057 0.000 0.933 58 K CB -0.648 31.878 32.500 0.044 0.000 0.721 58 K HN 0.354 nan 8.250 nan 0.000 0.447 59 A N 0.438 123.302 122.820 0.073 0.000 1.930 59 A HA -0.137 4.184 4.320 0.001 0.000 0.217 59 A C 2.113 179.759 177.584 0.103 0.000 1.175 59 A CA 1.694 53.777 52.037 0.077 0.000 0.627 59 A CB -0.413 18.623 19.000 0.060 0.000 0.815 59 A HN 0.350 nan 8.150 nan 0.000 0.443 60 K N -0.851 119.606 120.400 0.096 0.000 2.305 60 K HA -0.081 4.240 4.320 0.001 0.000 0.199 60 K C 1.000 177.709 176.600 0.181 0.000 1.047 60 K CA 0.928 57.301 56.287 0.142 0.000 0.976 60 K CB -0.051 32.503 32.500 0.090 0.000 0.765 60 K HN 0.379 nan 8.250 nan 0.000 0.474 61 D N 1.334 121.805 120.400 0.118 0.000 2.088 61 D HA -0.162 4.478 4.640 0.001 0.000 0.196 61 D C 1.351 177.706 176.300 0.091 0.000 0.983 61 D CA 1.289 55.344 54.000 0.091 0.000 0.846 61 D CB -0.410 40.428 40.800 0.063 0.000 0.992 61 D HN 0.066 nan 8.370 nan 0.000 0.448 62 D N -0.484 119.968 120.400 0.086 0.000 2.370 62 D HA -0.270 4.371 4.640 0.001 0.000 0.190 62 D C 1.926 178.285 176.300 0.097 0.000 1.019 62 D CA 1.320 55.369 54.000 0.081 0.000 0.869 62 D CB -0.781 40.071 40.800 0.087 0.000 0.944 62 D HN 0.334 nan 8.370 nan 0.000 0.456 63 Y N 1.383 121.694 120.300 0.017 0.000 2.128 63 Y HA -0.202 4.349 4.550 0.001 0.000 0.284 63 Y C 1.811 177.721 175.900 0.016 0.000 1.154 63 Y CA 1.895 60.002 58.100 0.011 0.000 1.149 63 Y CB -0.165 38.300 38.460 0.009 0.000 0.976 63 Y HN -0.105 nan 8.280 nan 0.000 0.505 64 D N -0.188 120.160 120.400 -0.086 0.000 2.224 64 D HA -0.115 4.526 4.640 0.001 0.000 0.205 64 D C 2.208 178.432 176.300 -0.126 0.000 0.965 64 D CA 0.966 54.859 54.000 -0.178 0.000 0.852 64 D CB -0.186 40.628 40.800 0.024 0.000 0.947 64 D HN 0.431 nan 8.370 nan 0.000 0.494 65 R N 1.267 121.732 120.500 -0.058 0.000 2.088 65 R HA -0.124 4.217 4.340 0.001 0.000 0.232 65 R C 2.185 178.451 176.300 -0.057 0.000 1.136 65 R CA 1.957 58.035 56.100 -0.036 0.000 0.926 65 R CB -0.455 29.843 30.300 -0.004 0.000 0.837 65 R HN -0.004 nan 8.270 nan 0.000 0.429 66 A N 0.216 122.994 122.820 -0.070 0.000 2.032 66 A HA -0.133 4.188 4.320 0.001 0.000 0.221 66 A C 2.301 179.829 177.584 -0.093 0.000 1.165 66 A CA 1.849 53.848 52.037 -0.064 0.000 0.645 66 A CB -0.557 18.410 19.000 -0.055 0.000 0.807 66 A HN 0.294 nan 8.150 nan 0.000 0.453 67 V N 0.416 120.195 119.914 -0.225 0.000 2.407 67 V HA -0.222 3.899 4.120 0.001 0.000 0.245 67 V C 2.535 178.613 176.094 -0.027 0.000 1.041 67 V CA 2.153 64.340 62.300 -0.190 0.000 1.040 67 V CB -0.546 31.030 31.823 -0.413 0.000 0.671 67 V HN 0.826 nan 8.190 nan 0.000 0.455 68 K N 0.982 121.354 120.400 -0.048 0.000 2.009 68 K HA -0.302 4.019 4.320 0.001 0.000 0.210 68 K C 2.080 178.688 176.600 0.013 0.000 1.049 68 K CA 2.428 58.708 56.287 -0.012 0.000 0.929 68 K CB -0.349 32.140 32.500 -0.019 0.000 0.714 68 K HN 0.392 nan 8.250 nan 0.000 0.440 69 E N 0.056 120.268 120.200 0.020 0.000 2.171 69 E HA -0.211 4.140 4.350 0.001 0.000 0.197 69 E C 1.723 178.363 176.600 0.067 0.000 0.997 69 E CA 1.450 57.870 56.400 0.033 0.000 0.810 69 E CB -0.352 29.369 29.700 0.034 0.000 0.738 69 E HN 0.483 nan 8.360 nan 0.000 0.467 70 F N 1.412 121.331 119.950 -0.050 0.000 2.098 70 F HA -0.066 4.462 4.527 0.001 0.000 0.294 70 F C 1.987 177.767 175.800 -0.033 0.000 1.107 70 F CA 1.648 59.624 58.000 -0.040 0.000 1.234 70 F CB -0.159 38.812 39.000 -0.048 0.000 1.002 70 F HN 0.011 nan 8.300 nan 0.000 0.472 71 E N 0.713 120.909 120.200 -0.006 0.000 2.118 71 E HA -0.246 4.105 4.350 0.001 0.000 0.195 71 E C 2.356 178.874 176.600 -0.136 0.000 0.992 71 E CA 1.284 57.626 56.400 -0.096 0.000 0.804 71 E CB -0.887 28.812 29.700 -0.002 0.000 0.741 71 E HN 0.516 nan 8.360 nan 0.000 0.458 72 A N 1.809 124.577 122.820 -0.087 0.000 1.930 72 A HA -0.106 4.215 4.320 0.001 0.000 0.217 72 A C 1.384 178.911 177.584 -0.095 0.000 1.175 72 A CA 1.057 53.051 52.037 -0.071 0.000 0.627 72 A CB -0.009 18.969 19.000 -0.037 0.000 0.815 72 A HN 0.083 nan 8.150 nan 0.000 0.443 73 N N -0.154 118.468 118.700 -0.130 0.000 2.480 73 N HA 0.254 4.995 4.740 0.001 0.000 0.281 73 N C 0.309 175.713 175.510 -0.177 0.000 1.381 73 N CA 0.469 53.450 53.050 -0.115 0.000 0.903 73 N CB 0.657 39.106 38.487 -0.063 0.000 1.274 73 N HN 0.357 nan 8.380 nan 0.000 0.505 74 G N 0.000 108.650 108.800 -0.250 0.000 5.446 74 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 74 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 74 G CA 0.000 44.925 45.100 -0.291 0.000 0.502 74 G HN 0.000 nan 8.290 nan 0.000 0.925