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 3cpw_1_W DATA FIRST_RESID 7 DATA SEQUENCE ERVVTIPLRD ARAEPNHKRA DKAMILIREH LAKHFSVDED AVRLDPSINE DATA SEQUENCE AAWARGRANT PSKIRVRAAR FEEEGEAIVE AE 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.712 176.600 0.187 0.000 1.382 7 E CA 0.000 56.532 56.400 0.221 0.000 0.976 7 E CB 0.000 29.790 29.700 0.149 0.000 0.812 8 R N 1.249 121.889 120.500 0.233 0.000 2.728 8 R HA 0.572 4.912 4.340 0.000 0.000 0.274 8 R C -1.888 174.521 176.300 0.182 0.000 1.030 8 R CA -0.851 55.351 56.100 0.171 0.000 0.876 8 R CB 1.106 31.484 30.300 0.131 0.000 1.259 8 R HN 0.167 nan 8.270 nan 0.000 0.468 9 V N 1.944 121.929 119.914 0.118 0.000 2.394 9 V HA 0.488 4.608 4.120 0.000 0.000 0.282 9 V C -0.412 175.739 176.094 0.095 0.000 1.031 9 V CA -0.500 61.857 62.300 0.095 0.000 0.881 9 V CB 1.465 33.320 31.823 0.055 0.000 0.982 9 V HN 0.506 nan 8.190 nan 0.000 0.451 10 V N 3.524 123.501 119.914 0.105 0.000 2.769 10 V HA 0.507 4.627 4.120 0.000 0.000 0.312 10 V C 0.062 176.162 176.094 0.009 0.000 1.061 10 V CA -0.559 61.792 62.300 0.085 0.000 0.931 10 V CB 2.570 34.512 31.823 0.198 0.000 1.010 10 V HN 0.849 nan 8.190 nan 0.000 0.433 11 T N 5.549 120.082 114.554 -0.034 0.000 2.801 11 T HA 0.494 4.844 4.350 0.000 0.000 0.306 11 T C -0.228 174.358 174.700 -0.190 0.000 1.020 11 T CA -0.213 61.839 62.100 -0.080 0.000 0.948 11 T CB 0.121 68.959 68.868 -0.050 0.000 0.962 11 T HN 0.318 nan 8.240 nan 0.000 0.465 12 I N 6.650 127.061 120.570 -0.266 0.000 2.337 12 I HA 0.289 4.459 4.170 0.000 0.000 0.291 12 I C -2.086 173.890 176.117 -0.236 0.000 1.046 12 I CA -3.462 57.564 61.300 -0.457 0.000 1.324 12 I CB 0.364 38.117 38.000 -0.411 0.000 1.409 12 I HN 0.281 nan 8.210 nan 0.000 0.494 13 P HA 0.309 nan 4.420 nan 0.000 0.292 13 P C -0.246 177.017 177.300 -0.061 0.000 1.287 13 P CA -0.383 62.668 63.100 -0.080 0.000 0.800 13 P CB 1.622 33.302 31.700 -0.033 0.000 0.945 14 L N 3.616 124.808 121.223 -0.052 0.000 3.017 14 L HA 0.303 4.643 4.340 0.000 0.000 0.255 14 L C 2.246 179.096 176.870 -0.034 0.000 1.247 14 L CA -0.337 54.478 54.840 -0.043 0.000 1.038 14 L CB -0.376 41.649 42.059 -0.055 0.000 1.380 14 L HN 0.333 nan 8.230 nan 0.000 0.548 15 R N -1.128 119.358 120.500 -0.023 0.000 2.115 15 R HA -0.107 4.233 4.340 0.000 0.000 0.230 15 R C 0.691 176.981 176.300 -0.016 0.000 1.111 15 R CA 1.315 57.403 56.100 -0.019 0.000 0.976 15 R CB -0.283 30.011 30.300 -0.010 0.000 0.870 15 R HN 0.179 nan 8.270 nan 0.000 0.445 16 D N 1.197 121.592 120.400 -0.008 0.000 2.378 16 D HA 0.004 4.644 4.640 0.000 0.000 0.227 16 D C 1.471 177.760 176.300 -0.018 0.000 1.012 16 D CA 1.045 55.042 54.000 -0.006 0.000 0.905 16 D CB 0.304 41.109 40.800 0.009 0.000 0.895 16 D HN 0.489 nan 8.370 nan 0.000 0.532 17 A N 0.440 123.241 122.820 -0.032 0.000 2.119 17 A HA -0.078 4.242 4.320 0.000 0.000 0.216 17 A C 2.047 179.599 177.584 -0.053 0.000 1.152 17 A CA 0.362 52.369 52.037 -0.051 0.000 0.708 17 A CB -0.191 18.766 19.000 -0.072 0.000 0.805 17 A HN 0.090 nan 8.150 nan 0.000 0.460 18 R N -0.376 120.100 120.500 -0.040 0.000 2.237 18 R HA 0.006 4.346 4.340 0.000 0.000 0.219 18 R C 2.123 178.406 176.300 -0.028 0.000 1.080 18 R CA 0.813 56.892 56.100 -0.035 0.000 0.995 18 R CB -0.292 29.992 30.300 -0.026 0.000 0.875 18 R HN 0.488 nan 8.270 nan 0.000 0.462 19 A N 0.969 123.774 122.820 -0.025 0.000 2.066 19 A HA -0.102 4.218 4.320 0.000 0.000 0.218 19 A C 0.942 178.511 177.584 -0.024 0.000 1.157 19 A CA 0.554 52.580 52.037 -0.019 0.000 0.670 19 A CB -0.033 18.959 19.000 -0.013 0.000 0.804 19 A HN 0.181 nan 8.150 nan 0.000 0.453 20 E N 0.561 120.736 120.200 -0.040 0.000 2.318 20 E HA 0.375 4.725 4.350 0.000 0.000 0.265 20 E C -2.540 174.023 176.600 -0.062 0.000 1.069 20 E CA -2.567 53.800 56.400 -0.056 0.000 0.893 20 E CB 0.610 30.262 29.700 -0.081 0.000 1.076 20 E HN 0.102 nan 8.360 nan 0.000 0.414 21 P HA -0.017 nan 4.420 nan 0.000 0.265 21 P C -0.142 177.108 177.300 -0.083 0.000 1.193 21 P CA 0.034 63.114 63.100 -0.033 0.000 0.765 21 P CB 0.571 32.285 31.700 0.023 0.000 0.823 22 N N 2.035 120.739 118.700 0.008 0.000 2.137 22 N HA -0.199 4.541 4.740 0.000 0.000 0.190 22 N C 1.577 177.076 175.510 -0.017 0.000 1.017 22 N CA 1.413 54.459 53.050 -0.007 0.000 0.859 22 N CB -0.800 37.703 38.487 0.026 0.000 1.002 22 N HN 0.671 nan 8.380 nan 0.000 0.428 23 H N -0.032 119.011 119.070 -0.045 0.000 2.563 23 H HA 0.148 4.704 4.556 0.000 0.000 0.272 23 H C 0.156 175.444 175.328 -0.067 0.000 1.005 23 H CA 0.604 56.624 56.048 -0.046 0.000 1.171 23 H CB -0.033 29.718 29.762 -0.020 0.000 1.351 23 H HN 0.192 nan 8.280 nan 0.000 0.602 24 K N 0.620 120.751 120.400 -0.448 0.000 2.536 24 K HA 0.253 4.573 4.320 0.000 0.000 0.203 24 K C 1.536 177.956 176.600 -0.299 0.000 1.063 24 K CA -0.321 55.736 56.287 -0.383 0.000 1.063 24 K CB 0.906 33.139 32.500 -0.445 0.000 0.843 24 K HN 0.053 nan 8.250 nan 0.000 0.521 25 R N 1.000 121.338 120.500 -0.271 0.000 2.091 25 R HA -0.144 4.197 4.340 0.000 0.000 0.238 25 R C 2.264 178.369 176.300 -0.325 0.000 1.136 25 R CA 1.665 57.620 56.100 -0.241 0.000 0.959 25 R CB -0.486 29.698 30.300 -0.193 0.000 0.856 25 R HN 0.206 nan 8.270 nan 0.000 0.437 26 A N 1.962 124.455 122.820 -0.546 0.000 1.884 26 A HA -0.275 4.045 4.320 0.000 0.000 0.219 26 A C 1.540 178.812 177.584 -0.520 0.000 1.197 26 A CA 2.261 53.779 52.037 -0.864 0.000 0.637 26 A CB -0.638 17.124 19.000 -2.063 0.000 0.827 26 A HN 0.257 nan 8.150 nan 0.000 0.450 27 D N -0.591 119.600 120.400 -0.350 0.000 2.087 27 D HA -0.156 4.484 4.640 0.000 0.000 0.192 27 D C 1.914 178.190 176.300 -0.041 0.000 0.993 27 D CA 1.754 55.733 54.000 -0.034 0.000 0.828 27 D CB -0.290 40.516 40.800 0.009 0.000 0.968 27 D HN 0.361 nan 8.370 nan 0.000 0.448 28 K N 0.808 121.154 120.400 -0.090 0.000 2.103 28 K HA -0.035 4.285 4.320 0.000 0.000 0.207 28 K C 1.773 178.344 176.600 -0.049 0.000 1.048 28 K CA 1.338 57.589 56.287 -0.061 0.000 0.930 28 K CB -0.616 31.838 32.500 -0.076 0.000 0.716 28 K HN 0.104 nan 8.250 nan 0.000 0.444 29 A N 0.181 122.950 122.820 -0.083 0.000 1.858 29 A HA -0.173 4.147 4.320 0.000 0.000 0.216 29 A C 2.163 179.736 177.584 -0.017 0.000 1.190 29 A CA 2.013 54.011 52.037 -0.064 0.000 0.617 29 A CB -0.607 18.328 19.000 -0.109 0.000 0.827 29 A HN 0.372 nan 8.150 nan 0.000 0.443 30 M N -0.228 119.377 119.600 0.009 0.000 2.337 30 M HA -0.067 4.413 4.480 0.000 0.000 0.261 30 M C 1.648 177.976 176.300 0.046 0.000 1.067 30 M CA 1.242 56.578 55.300 0.062 0.000 1.074 30 M CB -0.595 32.092 32.600 0.144 0.000 1.395 30 M HN 0.481 nan 8.290 nan 0.000 0.431 31 I N -1.743 118.846 120.570 0.031 0.000 2.339 31 I HA -0.239 3.931 4.170 0.000 0.000 0.245 31 I C 1.939 178.078 176.117 0.037 0.000 1.096 31 I CA 0.701 62.019 61.300 0.031 0.000 1.408 31 I CB -0.365 37.648 38.000 0.021 0.000 1.092 31 I HN 0.200 nan 8.210 nan 0.000 0.423 32 L N 0.734 121.975 121.223 0.030 0.000 2.042 32 L HA -0.249 4.091 4.340 0.000 0.000 0.210 32 L C 2.560 179.480 176.870 0.083 0.000 1.076 32 L CA 1.618 56.489 54.840 0.051 0.000 0.749 32 L CB -0.511 41.565 42.059 0.028 0.000 0.893 32 L HN 0.232 nan 8.230 nan 0.000 0.432 33 I N -0.474 120.126 120.570 0.050 0.000 2.208 33 I HA -0.329 3.841 4.170 0.000 0.000 0.245 33 I C 2.877 179.046 176.117 0.087 0.000 1.097 33 I CA 1.348 62.680 61.300 0.053 0.000 1.363 33 I CB -0.351 37.660 38.000 0.018 0.000 1.051 33 I HN 0.275 nan 8.210 nan 0.000 0.413 34 R N 1.192 121.729 120.500 0.061 0.000 2.092 34 R HA -0.164 4.176 4.340 0.000 0.000 0.231 34 R C 2.005 178.346 176.300 0.068 0.000 1.119 34 R CA 1.474 57.602 56.100 0.047 0.000 0.970 34 R CB -0.048 30.269 30.300 0.029 0.000 0.864 34 R HN 0.435 nan 8.270 nan 0.000 0.440 35 E N -0.805 119.445 120.200 0.084 0.000 2.152 35 E HA -0.197 4.153 4.350 0.000 0.000 0.192 35 E C 1.877 178.552 176.600 0.125 0.000 0.983 35 E CA 0.653 57.101 56.400 0.080 0.000 0.818 35 E CB -0.237 29.502 29.700 0.066 0.000 0.758 35 E HN 0.479 nan 8.360 nan 0.000 0.467 36 H N 1.513 120.644 119.070 0.102 0.000 2.299 36 H HA -0.052 4.504 4.556 0.000 0.000 0.302 36 H C 2.189 177.687 175.328 0.283 0.000 1.078 36 H CA 1.236 57.407 56.048 0.206 0.000 1.323 36 H CB 0.004 29.861 29.762 0.158 0.000 1.381 36 H HN 0.109 nan 8.280 nan 0.000 0.498 37 L N 0.346 121.763 121.223 0.324 0.000 2.046 37 L HA -0.153 4.187 4.340 0.000 0.000 0.208 37 L C 3.150 180.148 176.870 0.214 0.000 1.077 37 L CA 1.074 56.067 54.840 0.255 0.000 0.747 37 L CB -0.617 41.439 42.059 -0.005 0.000 0.896 37 L HN 0.256 nan 8.230 nan 0.000 0.432 38 A N 0.057 122.941 122.820 0.105 0.000 1.940 38 A HA -0.267 4.053 4.320 0.000 0.000 0.219 38 A C 2.437 180.050 177.584 0.049 0.000 1.176 38 A CA 2.179 54.254 52.037 0.062 0.000 0.631 38 A CB -0.438 18.578 19.000 0.026 0.000 0.814 38 A HN 0.402 nan 8.150 nan 0.000 0.446 39 K N -1.401 118.998 120.400 -0.002 0.000 2.021 39 K HA -0.123 4.197 4.320 0.000 0.000 0.205 39 K C 1.732 178.207 176.600 -0.209 0.000 1.047 39 K CA 1.097 57.293 56.287 -0.152 0.000 0.943 39 K CB -0.358 31.961 32.500 -0.302 0.000 0.725 39 K HN 0.606 nan 8.250 nan 0.000 0.439 40 H N -1.171 117.877 119.070 -0.035 0.000 2.559 40 H HA -0.043 4.513 4.556 0.000 0.000 0.273 40 H C 0.468 175.712 175.328 -0.140 0.000 1.000 40 H CA 0.839 56.836 56.048 -0.085 0.000 1.195 40 H CB 0.219 29.910 29.762 -0.119 0.000 1.368 40 H HN 0.203 nan 8.280 nan 0.000 0.592 41 F N -0.102 119.865 119.950 0.028 0.000 2.724 41 F HA 0.170 4.697 4.527 0.000 0.000 0.310 41 F C 0.702 176.494 175.800 -0.013 0.000 1.107 41 F CA -0.320 57.692 58.000 0.020 0.000 1.218 41 F CB 0.520 39.535 39.000 0.026 0.000 1.042 41 F HN -0.278 nan 8.300 nan 0.000 0.540 42 S N 1.083 116.832 115.700 0.082 0.000 3.310 42 S HA -0.095 4.375 4.470 0.000 0.000 0.381 42 S C -0.292 174.335 174.600 0.044 0.000 0.908 42 S CA 0.239 58.455 58.200 0.027 0.000 1.333 42 S CB -1.354 61.845 63.200 -0.001 0.000 0.931 42 S HN 0.122 nan 8.310 nan 0.000 0.570 43 V N 0.859 120.799 119.914 0.043 0.000 3.216 43 V HA 0.403 4.523 4.120 0.000 0.000 0.302 43 V C -0.370 175.726 176.094 0.003 0.000 1.286 43 V CA -1.200 61.112 62.300 0.020 0.000 1.048 43 V CB 2.333 34.167 31.823 0.019 0.000 1.081 43 V HN 0.411 nan 8.190 nan 0.000 0.442 44 D N 0.956 121.349 120.400 -0.010 0.000 2.345 44 D HA 0.270 4.910 4.640 0.000 0.000 0.247 44 D C 1.171 177.462 176.300 -0.015 0.000 1.108 44 D CA -0.049 53.943 54.000 -0.012 0.000 0.894 44 D CB 1.141 41.932 40.800 -0.015 0.000 1.203 44 D HN 0.612 nan 8.370 nan 0.000 0.430 45 E N 1.324 121.519 120.200 -0.009 0.000 2.209 45 E HA -0.192 4.158 4.350 0.000 0.000 0.196 45 E C 0.660 177.251 176.600 -0.015 0.000 0.993 45 E CA 0.846 57.242 56.400 -0.007 0.000 0.819 45 E CB 0.089 29.790 29.700 0.001 0.000 0.745 45 E HN 0.517 nan 8.360 nan 0.000 0.477 46 D N 0.959 121.350 120.400 -0.016 0.000 2.219 46 D HA -0.098 4.542 4.640 0.000 0.000 0.205 46 D C 1.729 178.011 176.300 -0.031 0.000 0.970 46 D CA 1.083 55.072 54.000 -0.019 0.000 0.851 46 D CB 0.029 40.819 40.800 -0.016 0.000 0.943 46 D HN 0.183 nan 8.370 nan 0.000 0.488 47 A N 0.798 123.593 122.820 -0.041 0.000 2.218 47 A HA 0.128 4.448 4.320 0.000 0.000 0.209 47 A C 1.078 178.609 177.584 -0.088 0.000 1.168 47 A CA -0.037 51.961 52.037 -0.065 0.000 0.804 47 A CB 0.245 19.203 19.000 -0.070 0.000 0.834 47 A HN 0.010 nan 8.150 nan 0.000 0.482 48 V N 1.472 121.343 119.914 -0.071 0.000 2.408 48 V HA 0.250 4.370 4.120 0.000 0.000 0.267 48 V C 0.467 176.518 176.094 -0.072 0.000 1.047 48 V CA -0.321 61.927 62.300 -0.087 0.000 0.937 48 V CB 0.633 32.417 31.823 -0.065 0.000 0.999 48 V HN 0.573 nan 8.190 nan 0.000 0.472 49 R N 5.998 126.446 120.500 -0.087 0.000 2.346 49 R HA 0.642 4.982 4.340 0.000 0.000 0.311 49 R C -1.353 174.917 176.300 -0.051 0.000 0.983 49 R CA -0.633 55.432 56.100 -0.057 0.000 0.880 49 R CB 0.948 31.218 30.300 -0.051 0.000 1.100 49 R HN 0.696 nan 8.270 nan 0.000 0.453 50 L N 3.962 125.167 121.223 -0.030 0.000 2.298 50 L HA 0.317 4.657 4.340 0.000 0.000 0.284 50 L C -0.310 176.553 176.870 -0.011 0.000 1.013 50 L CA -1.032 53.796 54.840 -0.020 0.000 0.824 50 L CB 1.565 43.621 42.059 -0.005 0.000 1.221 50 L HN 0.749 nan 8.230 nan 0.000 0.418 51 D N 4.882 125.277 120.400 -0.009 0.000 2.455 51 D HA 0.058 4.698 4.640 0.000 0.000 0.241 51 D C -1.516 174.784 176.300 -0.001 0.000 1.138 51 D CA -0.962 53.036 54.000 -0.003 0.000 0.877 51 D CB 1.311 42.112 40.800 0.001 0.000 1.187 51 D HN 0.255 nan 8.370 nan 0.000 0.451 52 P HA -0.263 nan 4.420 nan 0.000 0.218 52 P C 1.190 178.492 177.300 0.003 0.000 1.147 52 P CA 1.613 64.708 63.100 -0.009 0.000 0.827 52 P CB -0.051 31.637 31.700 -0.020 0.000 0.778 53 S N -0.929 114.775 115.700 0.006 0.000 2.374 53 S HA -0.216 4.254 4.470 0.000 0.000 0.227 53 S C 1.899 176.514 174.600 0.026 0.000 1.037 53 S CA 1.459 59.667 58.200 0.014 0.000 1.024 53 S CB -1.701 61.505 63.200 0.010 0.000 0.861 53 S HN 0.139 nan 8.310 nan 0.000 0.456 54 I N 2.246 122.831 120.570 0.026 0.000 2.315 54 I HA -0.137 4.033 4.170 0.000 0.000 0.248 54 I C 2.784 178.946 176.117 0.076 0.000 1.117 54 I CA 1.399 62.721 61.300 0.037 0.000 1.404 54 I CB -0.631 37.383 38.000 0.024 0.000 1.071 54 I HN 0.343 nan 8.210 nan 0.000 0.419 55 N N 1.407 120.153 118.700 0.077 0.000 2.058 55 N HA -0.216 4.524 4.740 0.000 0.000 0.191 55 N C 1.731 177.352 175.510 0.184 0.000 1.037 55 N CA 1.693 54.822 53.050 0.132 0.000 0.848 55 N CB -0.063 38.438 38.487 0.024 0.000 1.021 55 N HN 0.295 nan 8.380 nan 0.000 0.422 56 E N -0.462 119.790 120.200 0.086 0.000 2.204 56 E HA -0.094 4.256 4.350 0.000 0.000 0.195 56 E C 1.822 178.495 176.600 0.122 0.000 0.990 56 E CA 0.850 57.305 56.400 0.091 0.000 0.821 56 E CB -0.135 29.586 29.700 0.035 0.000 0.750 56 E HN 0.501 nan 8.360 nan 0.000 0.477 57 A N 1.482 124.362 122.820 0.099 0.000 1.873 57 A HA -0.043 4.277 4.320 0.000 0.000 0.215 57 A C 2.387 180.020 177.584 0.083 0.000 1.186 57 A CA 1.511 53.591 52.037 0.072 0.000 0.616 57 A CB -0.557 18.470 19.000 0.045 0.000 0.823 57 A HN 0.287 nan 8.150 nan 0.000 0.442 58 A N -2.099 120.788 122.820 0.113 0.000 2.014 58 A HA -0.052 4.268 4.320 0.000 0.000 0.218 58 A C 1.604 179.195 177.584 0.012 0.000 1.163 58 A CA 1.065 53.130 52.037 0.047 0.000 0.652 58 A CB -0.660 18.362 19.000 0.036 0.000 0.808 58 A HN 0.715 nan 8.150 nan 0.000 0.449 59 W N -0.677 120.618 121.300 -0.010 0.000 3.316 59 W HA 0.479 5.139 4.660 -0.000 0.000 0.327 59 W C 2.089 178.605 176.519 -0.004 0.000 1.232 59 W CA -0.163 57.178 57.345 -0.007 0.000 1.805 59 W CB -0.143 29.314 29.460 -0.006 0.000 1.090 59 W HN 0.379 nan 8.180 nan 0.000 0.654 60 A N 1.210 124.132 122.820 0.169 0.000 1.896 60 A HA -0.238 4.082 4.320 0.000 0.000 0.220 60 A C 1.847 179.479 177.584 0.080 0.000 1.206 60 A CA 1.546 53.644 52.037 0.102 0.000 0.647 60 A CB -0.476 18.559 19.000 0.059 0.000 0.828 60 A HN 0.341 nan 8.150 nan 0.000 0.455 61 R N -0.774 119.755 120.500 0.049 0.000 2.702 61 R HA 0.408 4.748 4.340 0.000 0.000 0.314 61 R C 0.667 176.988 176.300 0.034 0.000 1.152 61 R CA 0.342 56.461 56.100 0.032 0.000 1.097 61 R CB -0.299 30.004 30.300 0.005 0.000 1.343 61 R HN 0.798 nan 8.270 nan 0.000 0.575 62 G N 1.035 109.886 108.800 0.086 0.000 2.660 62 G HA2 -0.288 3.672 3.960 0.000 0.000 0.247 62 G HA3 -0.288 3.672 3.960 0.000 0.000 0.247 62 G C -0.123 174.772 174.900 -0.008 0.000 1.328 62 G CA -0.375 44.788 45.100 0.105 0.000 0.884 62 G HN 0.353 nan 8.290 nan 0.000 0.531 63 R N -0.019 120.458 120.500 -0.037 0.000 2.275 63 R HA 0.367 4.707 4.340 0.000 0.000 0.199 63 R C 2.351 178.475 176.300 -0.294 0.000 0.989 63 R CA 1.762 57.650 56.100 -0.352 0.000 1.016 63 R CB -0.320 29.905 30.300 -0.126 0.000 0.918 63 R HN 0.924 nan 8.270 nan 0.000 0.473 64 A N -0.208 122.526 122.820 -0.142 0.000 2.259 64 A HA 0.186 4.506 4.320 0.000 0.000 0.213 64 A C -0.011 177.513 177.584 -0.101 0.000 1.209 64 A CA -0.175 51.798 52.037 -0.105 0.000 0.910 64 A CB 0.440 19.426 19.000 -0.023 0.000 0.946 64 A HN 0.149 nan 8.150 nan 0.000 0.497 65 N N 1.460 120.103 118.700 -0.095 0.000 2.936 65 N HA 0.220 4.960 4.740 0.000 0.000 0.243 65 N C -1.061 174.394 175.510 -0.091 0.000 1.149 65 N CA 0.180 53.187 53.050 -0.072 0.000 0.914 65 N CB 1.076 39.541 38.487 -0.038 0.000 1.179 65 N HN 0.055 nan 8.380 nan 0.000 0.502 66 T N 2.364 116.850 114.554 -0.113 0.000 2.907 66 T HA 0.386 4.736 4.350 0.000 0.000 0.284 66 T C -2.020 172.636 174.700 -0.073 0.000 1.004 66 T CA -1.031 60.999 62.100 -0.116 0.000 1.063 66 T CB 1.323 70.095 68.868 -0.159 0.000 0.992 66 T HN 0.280 nan 8.240 nan 0.000 0.483 67 P HA 0.152 nan 4.420 nan 0.000 0.271 67 P C 0.746 178.019 177.300 -0.045 0.000 1.216 67 P CA -0.286 62.789 63.100 -0.041 0.000 0.776 67 P CB 0.920 32.602 31.700 -0.031 0.000 0.881 68 S N 2.251 117.928 115.700 -0.038 0.000 2.419 68 S HA -0.073 4.397 4.470 0.000 0.000 0.233 68 S C 0.673 175.248 174.600 -0.042 0.000 1.016 68 S CA 0.779 58.956 58.200 -0.037 0.000 0.974 68 S CB -0.308 62.874 63.200 -0.029 0.000 0.786 68 S HN 0.536 nan 8.310 nan 0.000 0.492 69 K N -0.518 119.857 120.400 -0.042 0.000 2.430 69 K HA 0.763 5.083 4.320 0.000 0.000 0.268 69 K C -1.580 174.990 176.600 -0.049 0.000 1.043 69 K CA -0.874 55.381 56.287 -0.052 0.000 0.899 69 K CB 2.044 34.517 32.500 -0.045 0.000 1.472 69 K HN 0.172 nan 8.250 nan 0.000 0.451 70 I N 0.814 121.349 120.570 -0.060 0.000 2.731 70 I HA 0.203 4.373 4.170 0.000 0.000 0.286 70 I C -1.653 174.434 176.117 -0.050 0.000 1.421 70 I CA -0.448 60.824 61.300 -0.046 0.000 1.071 70 I CB 1.562 39.537 38.000 -0.041 0.000 1.375 70 I HN 0.481 nan 8.210 nan 0.000 0.425 71 R N 5.652 126.135 120.500 -0.029 0.000 2.267 71 R HA 0.606 4.946 4.340 0.000 0.000 0.319 71 R C -1.029 175.265 176.300 -0.009 0.000 1.067 71 R CA -0.367 55.722 56.100 -0.018 0.000 0.936 71 R CB 1.676 31.971 30.300 -0.007 0.000 1.006 71 R HN 0.342 nan 8.270 nan 0.000 0.452 72 V N 3.869 123.781 119.914 -0.004 0.000 2.656 72 V HA 0.384 4.504 4.120 0.000 0.000 0.307 72 V C -0.648 175.463 176.094 0.027 0.000 1.051 72 V CA -0.935 61.367 62.300 0.003 0.000 0.893 72 V CB 1.967 33.782 31.823 -0.013 0.000 0.999 72 V HN 0.683 nan 8.190 nan 0.000 0.426 73 R N 4.584 125.096 120.500 0.021 0.000 2.229 73 R HA 0.788 5.128 4.340 0.000 0.000 0.332 73 R C -0.642 175.665 176.300 0.012 0.000 0.989 73 R CA -0.111 56.013 56.100 0.040 0.000 0.842 73 R CB 1.179 31.502 30.300 0.037 0.000 1.119 73 R HN 0.822 nan 8.270 nan 0.000 0.456 74 A N 3.056 125.884 122.820 0.013 0.000 2.374 74 A HA 0.825 5.145 4.320 0.000 0.000 0.317 74 A C -1.293 176.294 177.584 0.006 0.000 1.094 74 A CA -0.666 51.298 52.037 -0.121 0.000 0.765 74 A CB 1.880 20.569 19.000 -0.518 0.000 1.268 74 A HN 0.800 nan 8.150 nan 0.000 0.438 75 A N 1.406 124.238 122.820 0.019 0.000 2.355 75 A HA 0.794 5.114 4.320 0.000 0.000 0.317 75 A C -0.159 177.523 177.584 0.164 0.000 1.094 75 A CA -0.657 51.499 52.037 0.198 0.000 0.764 75 A CB 0.981 20.157 19.000 0.293 0.000 1.230 75 A HN 0.989 nan 8.150 nan 0.000 0.448 76 R N 1.479 122.148 120.500 0.282 0.000 2.589 76 R HA 0.803 5.143 4.340 0.000 0.000 0.293 76 R C -0.932 175.530 176.300 0.270 0.000 0.963 76 R CA -0.313 55.876 56.100 0.149 0.000 0.905 76 R CB 0.800 31.269 30.300 0.282 0.000 1.144 76 R HN 1.161 nan 8.270 nan 0.000 0.459 77 F N -0.360 119.624 119.950 0.056 0.000 3.870 77 F HA 0.383 4.910 4.527 0.000 0.000 0.319 77 F C -1.092 174.724 175.800 0.028 0.000 0.975 77 F CA -0.692 57.332 58.000 0.040 0.000 0.799 77 F CB 0.109 39.129 39.000 0.033 0.000 1.712 77 F HN 0.812 nan 8.300 nan 0.000 0.460 78 E N -0.075 120.412 120.200 0.478 0.000 9.220 78 E HA -0.197 4.153 4.350 0.000 0.000 0.468 78 E C 0.179 176.852 176.600 0.120 0.000 1.430 78 E CA 1.061 57.634 56.400 0.288 0.000 2.492 78 E CB -0.258 29.564 29.700 0.203 0.000 1.039 78 E HN 0.888 nan 8.360 nan 0.000 0.325 79 E N 0.822 121.075 120.200 0.087 0.000 2.418 79 E HA -0.047 4.303 4.350 0.000 0.000 0.197 79 E C 1.400 178.016 176.600 0.027 0.000 1.026 79 E CA 1.735 58.166 56.400 0.051 0.000 0.862 79 E CB 0.058 29.785 29.700 0.044 0.000 0.799 79 E HN 0.463 nan 8.360 nan 0.000 0.518 80 E N 0.415 120.623 120.200 0.012 0.000 2.539 80 E HA 0.207 4.557 4.350 0.000 0.000 0.215 80 E C -0.196 176.392 176.600 -0.020 0.000 0.965 80 E CA 0.288 56.686 56.400 -0.004 0.000 1.019 80 E CB 0.410 30.104 29.700 -0.010 0.000 1.059 80 E HN 0.260 nan 8.360 nan 0.000 0.496 81 G N 2.204 110.987 108.800 -0.030 0.000 3.153 81 G HA2 -0.202 3.758 3.960 0.000 0.000 0.686 81 G HA3 -0.202 3.758 3.960 0.000 0.000 0.686 81 G C -0.583 174.251 174.900 -0.111 0.000 0.995 81 G CA 0.210 45.279 45.100 -0.050 0.000 0.783 81 G HN 0.303 nan 8.290 nan 0.000 0.551 82 E N 0.291 120.371 120.200 -0.201 0.000 2.417 82 E HA 0.787 5.137 4.350 0.000 0.000 0.280 82 E C -0.482 175.899 176.600 -0.365 0.000 1.112 82 E CA -0.842 55.399 56.400 -0.264 0.000 0.863 82 E CB 0.954 30.466 29.700 -0.312 0.000 1.346 82 E HN 2.116 nan 8.360 nan 0.000 0.443 83 A N 1.247 123.879 122.820 -0.314 0.000 2.449 83 A HA 0.741 5.061 4.320 0.000 0.000 0.302 83 A C -1.159 176.266 177.584 -0.265 0.000 1.048 83 A CA -0.744 51.097 52.037 -0.326 0.000 0.708 83 A CB 1.055 19.838 19.000 -0.361 0.000 1.274 83 A HN 0.531 nan 8.150 nan 0.000 0.410 84 I N 2.578 123.031 120.570 -0.196 0.000 2.406 84 I HA 0.509 4.679 4.170 0.000 0.000 0.290 84 I C -0.792 175.276 176.117 -0.082 0.000 0.999 84 I CA -0.790 60.458 61.300 -0.086 0.000 1.124 84 I CB 1.922 39.945 38.000 0.037 0.000 1.289 84 I HN 0.403 nan 8.210 nan 0.000 0.441 85 V N 5.339 125.204 119.914 -0.082 0.000 3.001 85 V HA 0.645 4.765 4.120 0.000 0.000 0.314 85 V C -0.526 175.549 176.094 -0.031 0.000 1.099 85 V CA -0.608 61.647 62.300 -0.076 0.000 0.989 85 V CB 2.173 33.928 31.823 -0.113 0.000 1.040 85 V HN 0.917 nan 8.190 nan 0.000 0.434 86 E N 1.404 121.593 120.200 -0.018 0.000 2.437 86 E HA 0.791 5.141 4.350 0.000 0.000 0.280 86 E C -0.528 176.073 176.600 0.001 0.000 1.044 86 E CA -0.862 55.536 56.400 -0.003 0.000 0.826 86 E CB 1.793 31.496 29.700 0.005 0.000 1.358 86 E HN 0.889 nan 8.360 nan 0.000 0.459 87 A N 0.756 123.579 122.820 0.006 0.000 2.307 87 A HA 0.353 4.673 4.320 0.000 0.000 0.271 87 A C -0.105 177.485 177.584 0.009 0.000 1.188 87 A CA 0.296 52.337 52.037 0.007 0.000 0.810 87 A CB 0.003 19.009 19.000 0.011 0.000 1.123 87 A HN 0.657 nan 8.150 nan 0.000 0.509 88 E N 0.000 120.205 120.200 0.009 0.000 2.725 88 E HA 0.000 4.350 4.350 0.000 0.000 0.291 88 E CA 0.000 56.407 56.400 0.011 0.000 0.976 88 E CB 0.000 29.708 29.700 0.013 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440