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 3ccs_1_X 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 0.000 176.688 176.600 0.146 0.000 1.382 7 E CA 0.000 56.517 56.400 0.195 0.000 0.976 7 E CB 0.000 29.777 29.700 0.128 0.000 0.812 8 R N 0.766 121.385 120.500 0.198 0.000 2.780 8 R HA 0.523 4.863 4.340 0.000 0.000 0.280 8 R C -1.977 174.424 176.300 0.168 0.000 1.016 8 R CA -0.834 55.350 56.100 0.141 0.000 0.854 8 R CB 0.853 31.207 30.300 0.090 0.000 1.293 8 R HN 0.166 nan 8.270 nan 0.000 0.483 9 V N 1.954 121.934 119.914 0.110 0.000 2.357 9 V HA 0.467 4.587 4.120 0.000 0.000 0.284 9 V C -0.411 175.732 176.094 0.082 0.000 1.018 9 V CA -0.589 61.763 62.300 0.087 0.000 0.841 9 V CB 1.470 33.322 31.823 0.048 0.000 0.991 9 V HN 0.506 nan 8.190 nan 0.000 0.437 10 V N 3.378 123.344 119.914 0.087 0.000 2.667 10 V HA 0.497 4.617 4.120 0.000 0.000 0.308 10 V C 0.276 176.350 176.094 -0.034 0.000 1.048 10 V CA -0.576 61.757 62.300 0.056 0.000 0.928 10 V CB 2.202 34.108 31.823 0.138 0.000 1.004 10 V HN 0.828 nan 8.190 nan 0.000 0.444 11 T N 5.719 120.240 114.554 -0.056 0.000 2.738 11 T HA 0.480 4.830 4.350 0.000 0.000 0.298 11 T C -0.128 174.460 174.700 -0.187 0.000 0.962 11 T CA -0.176 61.871 62.100 -0.089 0.000 0.972 11 T CB 0.072 68.914 68.868 -0.044 0.000 0.928 11 T HN 0.328 nan 8.240 nan 0.000 0.474 12 I N 6.874 127.283 120.570 -0.268 0.000 2.312 12 I HA 0.291 4.461 4.170 0.000 0.000 0.291 12 I C -2.103 173.903 176.117 -0.185 0.000 1.031 12 I CA -3.401 57.657 61.300 -0.402 0.000 1.293 12 I CB 0.540 38.290 38.000 -0.417 0.000 1.403 12 I HN 0.288 nan 8.210 nan 0.000 0.484 13 P HA 0.325 nan 4.420 nan 0.000 0.292 13 P C -0.315 176.966 177.300 -0.032 0.000 1.287 13 P CA -0.393 62.681 63.100 -0.043 0.000 0.800 13 P CB 1.637 33.337 31.700 -0.000 0.000 0.945 14 L N 3.610 124.812 121.223 -0.035 0.000 3.141 14 L HA 0.333 4.673 4.340 0.000 0.000 0.267 14 L C 2.139 178.993 176.870 -0.027 0.000 1.281 14 L CA -0.366 54.455 54.840 -0.033 0.000 1.037 14 L CB -0.245 41.784 42.059 -0.050 0.000 1.407 14 L HN 0.349 nan 8.230 nan 0.000 0.566 15 R N -1.139 119.352 120.500 -0.015 0.000 2.189 15 R HA -0.081 4.259 4.340 0.000 0.000 0.218 15 R C 0.372 176.665 176.300 -0.012 0.000 1.074 15 R CA 1.095 57.187 56.100 -0.014 0.000 0.991 15 R CB -0.058 30.239 30.300 -0.005 0.000 0.883 15 R HN 0.181 nan 8.270 nan 0.000 0.457 16 D N 1.122 121.518 120.400 -0.006 0.000 2.349 16 D HA 0.071 4.711 4.640 0.000 0.000 0.224 16 D C 1.209 177.499 176.300 -0.017 0.000 1.029 16 D CA 0.781 54.778 54.000 -0.005 0.000 0.879 16 D CB 0.665 41.470 40.800 0.009 0.000 0.906 16 D HN 0.445 nan 8.370 nan 0.000 0.528 17 A N 0.148 122.950 122.820 -0.030 0.000 2.208 17 A HA -0.009 4.311 4.320 0.000 0.000 0.209 17 A C 1.943 179.497 177.584 -0.051 0.000 1.161 17 A CA 0.152 52.159 52.037 -0.049 0.000 0.782 17 A CB -0.099 18.859 19.000 -0.070 0.000 0.816 17 A HN 0.056 nan 8.150 nan 0.000 0.477 18 R N -0.453 120.025 120.500 -0.037 0.000 2.280 18 R HA 0.065 4.405 4.340 0.000 0.000 0.207 18 R C 2.098 178.384 176.300 -0.024 0.000 1.043 18 R CA 0.735 56.816 56.100 -0.031 0.000 1.006 18 R CB -0.187 30.099 30.300 -0.022 0.000 0.885 18 R HN 0.495 nan 8.270 nan 0.000 0.467 19 A N 1.130 123.937 122.820 -0.022 0.000 1.897 19 A HA -0.096 4.224 4.320 0.000 0.000 0.215 19 A C 0.978 178.550 177.584 -0.021 0.000 1.181 19 A CA 0.469 52.496 52.037 -0.016 0.000 0.620 19 A CB -0.015 18.977 19.000 -0.012 0.000 0.821 19 A HN 0.158 nan 8.150 nan 0.000 0.443 20 E N 1.176 121.355 120.200 -0.035 0.000 2.354 20 E HA 0.277 4.627 4.350 0.000 0.000 0.269 20 E C -2.391 174.174 176.600 -0.057 0.000 1.036 20 E CA -2.525 53.845 56.400 -0.050 0.000 0.876 20 E CB 0.415 30.072 29.700 -0.073 0.000 1.009 20 E HN 0.214 nan 8.360 nan 0.000 0.416 21 P HA -0.151 nan 4.420 nan 0.000 0.263 21 P C 0.106 177.375 177.300 -0.052 0.000 1.168 21 P CA 0.402 63.496 63.100 -0.011 0.000 0.759 21 P CB 0.587 32.317 31.700 0.050 0.000 0.782 22 N N 2.127 120.840 118.700 0.021 0.000 2.069 22 N HA -0.228 4.512 4.740 0.000 0.000 0.196 22 N C 1.577 177.083 175.510 -0.006 0.000 1.024 22 N CA 1.516 54.569 53.050 0.005 0.000 0.869 22 N CB -0.527 37.979 38.487 0.031 0.000 1.035 22 N HN 0.706 nan 8.380 nan 0.000 0.434 23 H N 0.286 119.329 119.070 -0.044 0.000 2.568 23 H HA 0.097 4.653 4.556 0.000 0.000 0.275 23 H C 0.264 175.555 175.328 -0.063 0.000 1.028 23 H CA 0.689 56.710 56.048 -0.044 0.000 1.173 23 H CB 0.008 29.758 29.762 -0.021 0.000 1.335 23 H HN 0.204 nan 8.280 nan 0.000 0.614 24 K N 0.195 120.344 120.400 -0.418 0.000 2.553 24 K HA 0.230 4.550 4.320 0.000 0.000 0.205 24 K C 1.604 178.026 176.600 -0.297 0.000 1.168 24 K CA -0.301 55.755 56.287 -0.386 0.000 1.043 24 K CB 0.896 33.122 32.500 -0.457 0.000 0.967 24 K HN 0.009 nan 8.250 nan 0.000 0.585 25 R N 1.040 121.387 120.500 -0.255 0.000 2.139 25 R HA -0.150 4.190 4.340 0.000 0.000 0.243 25 R C 2.167 178.287 176.300 -0.300 0.000 1.145 25 R CA 1.755 57.720 56.100 -0.224 0.000 0.976 25 R CB -0.343 29.856 30.300 -0.169 0.000 0.866 25 R HN 0.204 nan 8.270 nan 0.000 0.449 26 A N 1.216 123.744 122.820 -0.487 0.000 1.972 26 A HA -0.200 4.120 4.320 0.000 0.000 0.219 26 A C 1.339 178.581 177.584 -0.570 0.000 1.169 26 A CA 1.943 53.520 52.037 -0.766 0.000 0.635 26 A CB -0.293 17.754 19.000 -1.589 0.000 0.810 26 A HN 0.224 nan 8.150 nan 0.000 0.446 27 D N -0.687 119.487 120.400 -0.375 0.000 2.103 27 D HA -0.074 4.566 4.640 0.000 0.000 0.199 27 D C 1.925 178.187 176.300 -0.062 0.000 0.978 27 D CA 1.444 55.391 54.000 -0.088 0.000 0.829 27 D CB -0.158 40.628 40.800 -0.023 0.000 0.981 27 D HN 0.315 nan 8.370 nan 0.000 0.464 28 K N 0.991 121.330 120.400 -0.102 0.000 2.147 28 K HA 0.039 4.359 4.320 0.000 0.000 0.205 28 K C 1.710 178.277 176.600 -0.056 0.000 1.049 28 K CA 1.067 57.315 56.287 -0.066 0.000 0.936 28 K CB -0.449 32.005 32.500 -0.075 0.000 0.722 28 K HN 0.069 nan 8.250 nan 0.000 0.446 29 A N 0.378 123.144 122.820 -0.090 0.000 1.845 29 A HA -0.174 4.146 4.320 0.000 0.000 0.215 29 A C 2.154 179.719 177.584 -0.031 0.000 1.195 29 A CA 2.005 53.998 52.037 -0.074 0.000 0.616 29 A CB -0.643 18.286 19.000 -0.120 0.000 0.832 29 A HN 0.373 nan 8.150 nan 0.000 0.443 30 M N -0.199 119.396 119.600 -0.009 0.000 2.337 30 M HA -0.088 4.392 4.480 0.000 0.000 0.261 30 M C 1.649 177.970 176.300 0.034 0.000 1.067 30 M CA 1.287 56.614 55.300 0.046 0.000 1.074 30 M CB -0.630 32.046 32.600 0.127 0.000 1.395 30 M HN 0.484 nan 8.290 nan 0.000 0.431 31 I N -1.704 118.879 120.570 0.021 0.000 2.400 31 I HA -0.239 3.931 4.170 0.000 0.000 0.248 31 I C 1.899 178.033 176.117 0.028 0.000 1.109 31 I CA 0.714 62.028 61.300 0.023 0.000 1.425 31 I CB -0.388 37.621 38.000 0.015 0.000 1.094 31 I HN 0.192 nan 8.210 nan 0.000 0.425 32 L N 0.699 121.935 121.223 0.022 0.000 2.079 32 L HA -0.221 4.119 4.340 0.000 0.000 0.210 32 L C 2.525 179.433 176.870 0.064 0.000 1.081 32 L CA 1.480 56.345 54.840 0.042 0.000 0.752 32 L CB -0.529 41.544 42.059 0.024 0.000 0.896 32 L HN 0.245 nan 8.230 nan 0.000 0.433 33 I N -0.404 120.182 120.570 0.028 0.000 2.142 33 I HA -0.315 3.855 4.170 0.000 0.000 0.240 33 I C 2.875 179.023 176.117 0.052 0.000 1.078 33 I CA 1.328 62.637 61.300 0.014 0.000 1.343 33 I CB -0.402 37.590 38.000 -0.013 0.000 1.046 33 I HN 0.236 nan 8.210 nan 0.000 0.405 34 R N 1.176 121.698 120.500 0.038 0.000 2.091 34 R HA -0.207 4.133 4.340 0.000 0.000 0.238 34 R C 2.146 178.482 176.300 0.061 0.000 1.136 34 R CA 1.767 57.886 56.100 0.033 0.000 0.959 34 R CB -0.122 30.191 30.300 0.021 0.000 0.856 34 R HN 0.422 nan 8.270 nan 0.000 0.437 35 E N -0.869 119.377 120.200 0.077 0.000 2.077 35 E HA -0.238 4.112 4.350 0.000 0.000 0.193 35 E C 1.972 178.656 176.600 0.141 0.000 0.989 35 E CA 1.053 57.505 56.400 0.086 0.000 0.800 35 E CB -0.263 29.481 29.700 0.073 0.000 0.746 35 E HN 0.473 nan 8.360 nan 0.000 0.452 36 H N 1.360 120.483 119.070 0.089 0.000 2.256 36 H HA -0.074 4.482 4.556 0.000 0.000 0.299 36 H C 2.228 177.702 175.328 0.242 0.000 1.071 36 H CA 1.376 57.530 56.048 0.177 0.000 1.280 36 H CB -0.245 29.563 29.762 0.077 0.000 1.370 36 H HN 0.103 nan 8.280 nan 0.000 0.490 37 L N 0.419 121.846 121.223 0.340 0.000 2.189 37 L HA -0.186 4.154 4.340 0.000 0.000 0.214 37 L C 2.994 179.955 176.870 0.152 0.000 1.097 37 L CA 1.059 56.005 54.840 0.177 0.000 0.764 37 L CB -0.497 41.512 42.059 -0.084 0.000 0.900 37 L HN 0.308 nan 8.230 nan 0.000 0.436 38 A N -0.234 122.656 122.820 0.117 0.000 1.970 38 A HA -0.180 4.140 4.320 0.000 0.000 0.216 38 A C 2.417 180.061 177.584 0.099 0.000 1.170 38 A CA 1.477 53.566 52.037 0.088 0.000 0.645 38 A CB -0.252 18.776 19.000 0.046 0.000 0.816 38 A HN 0.339 nan 8.150 nan 0.000 0.447 39 K N -1.013 119.437 120.400 0.083 0.000 2.076 39 K HA -0.105 4.215 4.320 0.000 0.000 0.204 39 K C 1.590 178.135 176.600 -0.092 0.000 1.051 39 K CA 1.131 57.394 56.287 -0.041 0.000 0.949 39 K CB -0.285 32.135 32.500 -0.134 0.000 0.726 39 K HN 0.639 nan 8.250 nan 0.000 0.443 40 H N -1.484 117.613 119.070 0.045 0.000 2.551 40 H HA -0.004 4.552 4.556 0.000 0.000 0.266 40 H C 0.431 175.834 175.328 0.124 0.000 0.977 40 H CA 0.673 56.766 56.048 0.075 0.000 1.163 40 H CB 0.380 30.189 29.762 0.078 0.000 1.381 40 H HN 0.195 nan 8.280 nan 0.000 0.581 41 F N -0.034 119.963 119.950 0.077 0.000 2.688 41 F HA 0.167 4.694 4.527 0.000 0.000 0.310 41 F C 0.802 176.613 175.800 0.017 0.000 1.098 41 F CA -0.321 57.712 58.000 0.055 0.000 1.228 41 F CB 0.571 39.611 39.000 0.066 0.000 1.042 41 F HN -0.248 nan 8.300 nan 0.000 0.557 42 S N 0.784 116.565 115.700 0.135 0.000 3.628 42 S HA -0.099 4.371 4.470 0.000 0.000 0.373 42 S C -0.233 174.406 174.600 0.065 0.000 0.968 42 S CA 0.394 58.630 58.200 0.059 0.000 1.215 42 S CB -1.828 61.385 63.200 0.021 0.000 0.912 42 S HN 0.085 nan 8.310 nan 0.000 0.495 43 V N -0.197 119.761 119.914 0.073 0.000 3.160 43 V HA 0.508 4.628 4.120 0.000 0.000 0.310 43 V C -0.106 176.001 176.094 0.021 0.000 1.181 43 V CA -1.278 61.047 62.300 0.041 0.000 1.047 43 V CB 1.877 33.724 31.823 0.039 0.000 1.068 43 V HN 0.250 nan 8.190 nan 0.000 0.441 44 D N 0.849 121.250 120.400 0.002 0.000 2.345 44 D HA 0.233 4.873 4.640 0.000 0.000 0.247 44 D C 1.144 177.441 176.300 -0.004 0.000 1.108 44 D CA -0.067 53.932 54.000 -0.002 0.000 0.894 44 D CB 1.399 42.194 40.800 -0.008 0.000 1.203 44 D HN 0.636 nan 8.370 nan 0.000 0.430 45 E N 1.153 121.353 120.200 0.001 0.000 2.097 45 E HA -0.208 4.142 4.350 0.000 0.000 0.196 45 E C 1.243 177.838 176.600 -0.008 0.000 1.000 45 E CA 1.179 57.580 56.400 0.002 0.000 0.804 45 E CB 0.038 29.742 29.700 0.008 0.000 0.740 45 E HN 0.579 nan 8.360 nan 0.000 0.454 46 D N 0.892 121.287 120.400 -0.009 0.000 2.218 46 D HA -0.138 4.502 4.640 0.000 0.000 0.204 46 D C 1.694 177.979 176.300 -0.025 0.000 0.976 46 D CA 1.121 55.113 54.000 -0.014 0.000 0.853 46 D CB -0.042 40.751 40.800 -0.012 0.000 0.939 46 D HN 0.160 nan 8.370 nan 0.000 0.481 47 A N 0.832 123.633 122.820 -0.031 0.000 2.218 47 A HA 0.212 4.532 4.320 0.000 0.000 0.209 47 A C 1.134 178.678 177.584 -0.068 0.000 1.168 47 A CA -0.145 51.861 52.037 -0.051 0.000 0.804 47 A CB 0.124 19.092 19.000 -0.053 0.000 0.834 47 A HN 0.122 nan 8.150 nan 0.000 0.482 48 V N 1.496 121.377 119.914 -0.055 0.000 2.432 48 V HA 0.249 4.369 4.120 0.000 0.000 0.271 48 V C 0.516 176.575 176.094 -0.058 0.000 1.046 48 V CA -0.488 61.770 62.300 -0.070 0.000 0.945 48 V CB 0.922 32.707 31.823 -0.062 0.000 0.992 48 V HN 0.529 nan 8.190 nan 0.000 0.471 49 R N 5.553 126.015 120.500 -0.064 0.000 2.346 49 R HA 0.603 4.943 4.340 0.000 0.000 0.311 49 R C -1.426 174.852 176.300 -0.037 0.000 0.983 49 R CA -0.686 55.389 56.100 -0.041 0.000 0.880 49 R CB 0.984 31.264 30.300 -0.033 0.000 1.100 49 R HN 0.698 nan 8.270 nan 0.000 0.453 50 L N 3.952 125.161 121.223 -0.023 0.000 2.298 50 L HA 0.263 4.603 4.340 0.000 0.000 0.284 50 L C -0.277 176.588 176.870 -0.009 0.000 1.013 50 L CA -0.964 53.865 54.840 -0.017 0.000 0.824 50 L CB 1.586 43.642 42.059 -0.006 0.000 1.221 50 L HN 0.695 nan 8.230 nan 0.000 0.418 51 D N 5.117 125.513 120.400 -0.007 0.000 2.424 51 D HA 0.073 4.713 4.640 0.000 0.000 0.244 51 D C -1.579 174.720 176.300 -0.002 0.000 1.134 51 D CA -1.101 52.898 54.000 -0.002 0.000 0.881 51 D CB 1.354 42.155 40.800 0.002 0.000 1.191 51 D HN 0.228 nan 8.370 nan 0.000 0.445 52 P HA -0.221 nan 4.420 nan 0.000 0.221 52 P C 1.075 178.374 177.300 -0.001 0.000 1.141 52 P CA 1.357 64.450 63.100 -0.012 0.000 0.794 52 P CB -0.007 31.679 31.700 -0.024 0.000 0.764 53 S N -1.230 114.472 115.700 0.004 0.000 2.382 53 S HA -0.160 4.310 4.470 0.000 0.000 0.228 53 S C 1.899 176.512 174.600 0.022 0.000 1.027 53 S CA 1.094 59.300 58.200 0.010 0.000 0.991 53 S CB -1.521 61.683 63.200 0.007 0.000 0.823 53 S HN 0.118 nan 8.310 nan 0.000 0.469 54 I N 2.367 122.949 120.570 0.021 0.000 2.226 54 I HA -0.163 4.007 4.170 0.000 0.000 0.245 54 I C 2.834 178.992 176.117 0.069 0.000 1.100 54 I CA 1.426 62.744 61.300 0.029 0.000 1.374 54 I CB -0.645 37.364 38.000 0.015 0.000 1.057 54 I HN 0.343 nan 8.210 nan 0.000 0.413 55 N N 1.402 120.145 118.700 0.072 0.000 2.043 55 N HA -0.224 4.516 4.740 0.000 0.000 0.193 55 N C 1.733 177.351 175.510 0.180 0.000 1.037 55 N CA 1.789 54.915 53.050 0.127 0.000 0.851 55 N CB -0.095 38.404 38.487 0.020 0.000 1.027 55 N HN 0.319 nan 8.380 nan 0.000 0.422 56 E N -0.412 119.839 120.200 0.085 0.000 2.204 56 E HA -0.068 4.282 4.350 0.000 0.000 0.195 56 E C 1.869 178.539 176.600 0.117 0.000 0.990 56 E CA 0.935 57.390 56.400 0.092 0.000 0.821 56 E CB -0.148 29.573 29.700 0.035 0.000 0.750 56 E HN 0.487 nan 8.360 nan 0.000 0.477 57 A N 1.413 124.287 122.820 0.089 0.000 1.873 57 A HA -0.083 4.237 4.320 0.000 0.000 0.215 57 A C 2.384 180.012 177.584 0.073 0.000 1.186 57 A CA 1.596 53.671 52.037 0.063 0.000 0.616 57 A CB -0.619 18.402 19.000 0.036 0.000 0.823 57 A HN 0.296 nan 8.150 nan 0.000 0.442 58 A N -1.778 121.104 122.820 0.104 0.000 1.930 58 A HA -0.086 4.234 4.320 0.000 0.000 0.217 58 A C 1.606 179.205 177.584 0.024 0.000 1.175 58 A CA 1.175 53.241 52.037 0.049 0.000 0.627 58 A CB -0.701 18.331 19.000 0.054 0.000 0.815 58 A HN 0.710 nan 8.150 nan 0.000 0.443 59 W N -0.389 120.902 121.300 -0.014 0.000 3.400 59 W HA 0.508 5.168 4.660 -0.000 0.000 0.347 59 W C 2.019 178.534 176.519 -0.008 0.000 1.218 59 W CA -0.156 57.183 57.345 -0.010 0.000 1.837 59 W CB -0.221 29.233 29.460 -0.010 0.000 1.067 59 W HN 0.404 nan 8.180 nan 0.000 0.701 60 A N 0.849 123.767 122.820 0.162 0.000 1.883 60 A HA -0.152 4.168 4.320 0.000 0.000 0.217 60 A C 1.852 179.480 177.584 0.075 0.000 1.186 60 A CA 1.181 53.278 52.037 0.100 0.000 0.624 60 A CB -0.313 18.723 19.000 0.060 0.000 0.822 60 A HN 0.293 nan 8.150 nan 0.000 0.444 61 R N -0.761 119.767 120.500 0.046 0.000 2.893 61 R HA 0.403 4.743 4.340 0.000 0.000 0.317 61 R C 0.607 176.923 176.300 0.027 0.000 1.239 61 R CA 0.358 56.475 56.100 0.028 0.000 1.128 61 R CB -0.177 30.126 30.300 0.005 0.000 1.377 61 R HN 0.728 nan 8.270 nan 0.000 0.583 62 G N 0.880 109.723 108.800 0.071 0.000 2.627 62 G HA2 -0.300 3.660 3.960 0.000 0.000 0.214 62 G HA3 -0.300 3.660 3.960 0.000 0.000 0.214 62 G C -0.043 174.846 174.900 -0.019 0.000 1.331 62 G CA -0.226 44.923 45.100 0.082 0.000 0.891 62 G HN 0.367 nan 8.290 nan 0.000 0.539 63 R N -0.135 120.324 120.500 -0.067 0.000 2.210 63 R HA 0.358 4.698 4.340 0.000 0.000 0.203 63 R C 2.759 178.889 176.300 -0.283 0.000 1.010 63 R CA 1.783 57.671 56.100 -0.354 0.000 1.008 63 R CB -0.346 29.825 30.300 -0.216 0.000 0.923 63 R HN 0.878 nan 8.270 nan 0.000 0.469 64 A N 0.623 123.364 122.820 -0.132 0.000 1.943 64 A HA 0.077 4.397 4.320 0.000 0.000 0.213 64 A C 0.360 177.887 177.584 -0.096 0.000 1.181 64 A CA 0.399 52.379 52.037 -0.095 0.000 0.653 64 A CB 0.095 19.080 19.000 -0.025 0.000 0.833 64 A HN 0.223 nan 8.150 nan 0.000 0.451 65 N N 1.688 120.339 118.700 -0.081 0.000 2.500 65 N HA 0.259 4.999 4.740 0.000 0.000 0.236 65 N C -1.184 174.275 175.510 -0.085 0.000 1.022 65 N CA 0.248 53.259 53.050 -0.066 0.000 0.935 65 N CB 1.078 39.544 38.487 -0.035 0.000 1.147 65 N HN 0.130 nan 8.380 nan 0.000 0.512 66 T N 2.549 117.044 114.554 -0.098 0.000 2.855 66 T HA 0.403 4.753 4.350 0.000 0.000 0.281 66 T C -2.139 172.520 174.700 -0.068 0.000 1.007 66 T CA -1.206 60.832 62.100 -0.104 0.000 1.009 66 T CB 1.796 70.576 68.868 -0.146 0.000 0.983 66 T HN 0.299 nan 8.240 nan 0.000 0.455 67 P HA 0.089 nan 4.420 nan 0.000 0.265 67 P C 0.948 178.222 177.300 -0.042 0.000 1.193 67 P CA -0.146 62.931 63.100 -0.038 0.000 0.765 67 P CB 0.778 32.460 31.700 -0.030 0.000 0.823 68 S N 2.622 118.301 115.700 -0.034 0.000 2.400 68 S HA -0.121 4.349 4.470 0.000 0.000 0.232 68 S C 0.751 175.330 174.600 -0.035 0.000 1.025 68 S CA 0.906 59.087 58.200 -0.032 0.000 0.993 68 S CB -0.305 62.881 63.200 -0.024 0.000 0.808 68 S HN 0.530 nan 8.310 nan 0.000 0.478 69 K N -0.313 120.065 120.400 -0.037 0.000 2.197 69 K HA 0.796 5.116 4.320 0.000 0.000 0.247 69 K C -1.344 175.226 176.600 -0.050 0.000 1.077 69 K CA -0.920 55.339 56.287 -0.046 0.000 0.882 69 K CB 1.857 34.334 32.500 -0.039 0.000 1.396 69 K HN 0.176 nan 8.250 nan 0.000 0.482 70 I N 1.054 121.587 120.570 -0.063 0.000 2.767 70 I HA 0.121 4.291 4.170 0.000 0.000 0.281 70 I C -1.573 174.505 176.117 -0.066 0.000 1.532 70 I CA -0.390 60.876 61.300 -0.056 0.000 1.103 70 I CB 1.189 39.156 38.000 -0.055 0.000 1.466 70 I HN 0.499 nan 8.210 nan 0.000 0.421 71 R N 5.210 125.685 120.500 -0.043 0.000 2.442 71 R HA 0.578 4.918 4.340 0.000 0.000 0.291 71 R C -0.923 175.358 176.300 -0.033 0.000 1.069 71 R CA -0.254 55.825 56.100 -0.035 0.000 1.022 71 R CB 1.575 31.865 30.300 -0.017 0.000 0.976 71 R HN 0.330 nan 8.270 nan 0.000 0.443 72 V N 3.636 123.531 119.914 -0.032 0.000 2.733 72 V HA 0.297 4.417 4.120 0.000 0.000 0.306 72 V C -0.871 175.225 176.094 0.005 0.000 1.084 72 V CA -0.897 61.388 62.300 -0.026 0.000 0.905 72 V CB 1.944 33.732 31.823 -0.058 0.000 1.010 72 V HN 0.705 nan 8.190 nan 0.000 0.424 73 R N 4.811 125.317 120.500 0.011 0.000 2.198 73 R HA 0.778 5.118 4.340 0.000 0.000 0.339 73 R C -0.459 175.858 176.300 0.029 0.000 1.020 73 R CA 0.102 56.225 56.100 0.037 0.000 0.864 73 R CB 1.041 31.360 30.300 0.032 0.000 1.105 73 R HN 0.841 nan 8.270 nan 0.000 0.463 74 A N 3.227 126.085 122.820 0.063 0.000 2.365 74 A HA 0.807 5.127 4.320 0.000 0.000 0.318 74 A C -1.158 176.526 177.584 0.167 0.000 1.091 74 A CA -0.633 51.399 52.037 -0.009 0.000 0.763 74 A CB 1.800 20.585 19.000 -0.358 0.000 1.248 74 A HN 0.818 nan 8.150 nan 0.000 0.442 75 A N 1.408 124.324 122.820 0.160 0.000 2.354 75 A HA 0.895 5.215 4.320 0.000 0.000 0.321 75 A C -0.087 177.729 177.584 0.386 0.000 1.125 75 A CA -0.739 51.477 52.037 0.299 0.000 0.799 75 A CB 1.110 20.265 19.000 0.259 0.000 1.293 75 A HN 1.018 nan 8.150 nan 0.000 0.452 76 R N 0.600 121.388 120.500 0.481 0.000 2.532 76 R HA 0.718 5.058 4.340 0.000 0.000 0.297 76 R C -1.356 175.242 176.300 0.496 0.000 0.984 76 R CA -0.403 55.946 56.100 0.415 0.000 0.884 76 R CB 0.945 31.499 30.300 0.425 0.000 1.182 76 R HN 1.080 nan 8.270 nan 0.000 0.442 77 F N -0.113 119.885 119.950 0.079 0.000 3.332 77 F HA 0.515 5.042 4.527 0.000 0.000 0.327 77 F C -1.213 174.610 175.800 0.039 0.000 1.128 77 F CA -0.991 57.040 58.000 0.053 0.000 0.854 77 F CB 0.691 39.717 39.000 0.043 0.000 1.500 77 F HN 0.745 nan 8.300 nan 0.000 0.485 78 E N 0.117 120.450 120.200 0.221 0.000 8.643 78 E HA -0.163 4.187 4.350 0.000 0.000 0.478 78 E C 0.281 176.904 176.600 0.037 0.000 1.175 78 E CA 0.707 57.162 56.400 0.091 0.000 2.097 78 E CB 0.098 29.753 29.700 -0.075 0.000 1.001 78 E HN 0.865 nan 8.360 nan 0.000 0.262 79 E N 1.916 122.138 120.200 0.036 0.000 2.049 79 E HA -0.266 4.084 4.350 0.000 0.000 0.198 79 E C 1.649 178.251 176.600 0.004 0.000 1.007 79 E CA 2.056 58.470 56.400 0.022 0.000 0.809 79 E CB -0.220 29.493 29.700 0.022 0.000 0.749 79 E HN 0.523 nan 8.360 nan 0.000 0.450 80 E N 1.601 121.793 120.200 -0.012 0.000 2.112 80 E HA -0.016 4.334 4.350 0.000 0.000 0.190 80 E C 0.332 176.915 176.600 -0.029 0.000 0.979 80 E CA 1.116 57.504 56.400 -0.020 0.000 0.814 80 E CB -0.043 29.641 29.700 -0.027 0.000 0.762 80 E HN 0.314 nan 8.360 nan 0.000 0.460 81 G N 1.675 110.444 108.800 -0.053 0.000 3.434 81 G HA2 -0.037 3.923 3.960 0.000 0.000 0.686 81 G HA3 -0.037 3.923 3.960 0.000 0.000 0.686 81 G C -1.029 173.807 174.900 -0.106 0.000 1.099 81 G CA -0.025 45.037 45.100 -0.063 0.000 0.931 81 G HN 0.321 nan 8.290 nan 0.000 0.520 82 E N 0.159 120.241 120.200 -0.197 0.000 2.378 82 E HA 0.780 5.130 4.350 0.000 0.000 0.283 82 E C -0.341 176.070 176.600 -0.316 0.000 0.979 82 E CA -0.329 55.937 56.400 -0.223 0.000 0.795 82 E CB 0.981 30.544 29.700 -0.228 0.000 1.221 82 E HN 1.900 nan 8.360 nan 0.000 0.428 83 A N 3.514 126.217 122.820 -0.196 0.000 2.304 83 A HA 0.741 5.061 4.320 0.000 0.000 0.323 83 A C -0.517 176.985 177.584 -0.137 0.000 1.195 83 A CA -0.806 51.131 52.037 -0.166 0.000 0.826 83 A CB 0.423 19.295 19.000 -0.213 0.000 1.184 83 A HN 0.637 nan 8.150 nan 0.000 0.496 84 I N 2.825 123.376 120.570 -0.031 0.000 2.392 84 I HA 0.492 4.662 4.170 0.000 0.000 0.295 84 I C -0.611 175.505 176.117 -0.002 0.000 0.985 84 I CA -0.555 60.756 61.300 0.018 0.000 1.221 84 I CB 1.722 39.806 38.000 0.140 0.000 1.366 84 I HN 0.360 nan 8.210 nan 0.000 0.467 85 V N 5.246 125.140 119.914 -0.033 0.000 3.078 85 V HA 0.595 4.715 4.120 0.000 0.000 0.311 85 V C -0.594 175.487 176.094 -0.021 0.000 1.138 85 V CA -0.614 61.657 62.300 -0.048 0.000 1.007 85 V CB 2.247 34.007 31.823 -0.106 0.000 1.045 85 V HN 0.934 nan 8.190 nan 0.000 0.432 86 E N 1.565 121.755 120.200 -0.016 0.000 2.447 86 E HA 0.819 5.169 4.350 0.000 0.000 0.279 86 E C -0.336 176.260 176.600 -0.006 0.000 1.053 86 E CA -0.649 55.747 56.400 -0.006 0.000 0.840 86 E CB 1.771 31.473 29.700 0.004 0.000 1.409 86 E HN 0.816 nan 8.360 nan 0.000 0.461 87 A N 0.417 123.236 122.820 -0.002 0.000 2.311 87 A HA 0.524 4.844 4.320 0.000 0.000 0.269 87 A C 0.085 177.669 177.584 0.001 0.000 1.514 87 A CA 1.046 53.082 52.037 -0.002 0.000 0.827 87 A CB -0.313 18.689 19.000 0.003 0.000 1.358 87 A HN 0.814 nan 8.150 nan 0.000 0.549 88 E N 0.000 120.201 120.200 0.002 0.000 2.725 88 E HA 0.000 4.350 4.350 0.000 0.000 0.291 88 E CA 0.000 56.403 56.400 0.005 0.000 0.976 88 E CB 0.000 29.704 29.700 0.006 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440