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 3cma_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 0.000 176.712 176.600 0.187 0.000 1.382 7 E CA 0.000 56.540 56.400 0.233 0.000 0.976 7 E CB 0.000 29.800 29.700 0.167 0.000 0.812 8 R N 1.832 122.490 120.500 0.264 0.000 2.781 8 R HA 0.698 5.038 4.340 0.000 0.000 0.269 8 R C -1.776 174.649 176.300 0.208 0.000 1.025 8 R CA -0.749 55.465 56.100 0.190 0.000 0.914 8 R CB 1.563 31.939 30.300 0.128 0.000 1.236 8 R HN 0.159 nan 8.270 nan 0.000 0.465 9 V N 2.072 122.066 119.914 0.133 0.000 2.417 9 V HA 0.455 4.575 4.120 0.000 0.000 0.291 9 V C -0.452 175.698 176.094 0.095 0.000 1.024 9 V CA -0.538 61.822 62.300 0.099 0.000 0.861 9 V CB 1.595 33.452 31.823 0.056 0.000 0.985 9 V HN 0.534 nan 8.190 nan 0.000 0.436 10 V N 3.422 123.390 119.914 0.090 0.000 2.815 10 V HA 0.541 4.661 4.120 0.000 0.000 0.314 10 V C 0.111 176.191 176.094 -0.024 0.000 1.064 10 V CA -0.617 61.719 62.300 0.059 0.000 0.952 10 V CB 2.415 34.320 31.823 0.136 0.000 1.020 10 V HN 0.826 nan 8.190 nan 0.000 0.439 11 T N 5.112 119.630 114.554 -0.059 0.000 2.874 11 T HA 0.477 4.827 4.350 0.000 0.000 0.321 11 T C -0.220 174.362 174.700 -0.197 0.000 1.075 11 T CA -0.196 61.847 62.100 -0.094 0.000 0.966 11 T CB -0.037 68.800 68.868 -0.051 0.000 1.001 11 T HN 0.319 nan 8.240 nan 0.000 0.476 12 I N 6.455 126.854 120.570 -0.285 0.000 2.337 12 I HA 0.275 4.445 4.170 0.000 0.000 0.291 12 I C -2.059 173.927 176.117 -0.219 0.000 1.046 12 I CA -3.376 57.651 61.300 -0.455 0.000 1.324 12 I CB 0.261 37.997 38.000 -0.440 0.000 1.409 12 I HN 0.260 nan 8.210 nan 0.000 0.494 13 P HA 0.310 nan 4.420 nan 0.000 0.292 13 P C -0.109 177.167 177.300 -0.039 0.000 1.287 13 P CA -0.399 62.667 63.100 -0.057 0.000 0.800 13 P CB 1.756 33.451 31.700 -0.009 0.000 0.945 14 L N 3.373 124.572 121.223 -0.039 0.000 2.910 14 L HA 0.270 4.610 4.340 0.000 0.000 0.252 14 L C 2.149 179.003 176.870 -0.027 0.000 1.195 14 L CA -0.221 54.598 54.840 -0.034 0.000 1.003 14 L CB -0.392 41.637 42.059 -0.051 0.000 1.328 14 L HN 0.329 nan 8.230 nan 0.000 0.540 15 R N -1.385 119.105 120.500 -0.016 0.000 2.377 15 R HA -0.101 4.239 4.340 0.000 0.000 0.207 15 R C 0.303 176.597 176.300 -0.011 0.000 1.075 15 R CA 1.019 57.111 56.100 -0.014 0.000 1.035 15 R CB -0.277 30.020 30.300 -0.006 0.000 0.857 15 R HN 0.191 nan 8.270 nan 0.000 0.475 16 D N 0.550 120.946 120.400 -0.007 0.000 2.369 16 D HA 0.139 4.779 4.640 0.000 0.000 0.211 16 D C 1.229 177.518 176.300 -0.018 0.000 1.077 16 D CA 0.607 54.603 54.000 -0.005 0.000 0.842 16 D CB 0.789 41.595 40.800 0.010 0.000 0.947 16 D HN 0.408 nan 8.370 nan 0.000 0.509 17 A N 0.411 123.212 122.820 -0.032 0.000 2.206 17 A HA -0.033 4.287 4.320 0.000 0.000 0.211 17 A C 1.991 179.543 177.584 -0.054 0.000 1.158 17 A CA 0.298 52.304 52.037 -0.052 0.000 0.761 17 A CB -0.185 18.771 19.000 -0.074 0.000 0.801 17 A HN 0.039 nan 8.150 nan 0.000 0.473 18 R N -0.458 120.018 120.500 -0.039 0.000 2.189 18 R HA -0.013 4.327 4.340 0.000 0.000 0.223 18 R C 2.051 178.334 176.300 -0.027 0.000 1.092 18 R CA 0.919 56.999 56.100 -0.034 0.000 0.989 18 R CB -0.250 30.036 30.300 -0.024 0.000 0.876 18 R HN 0.471 nan 8.270 nan 0.000 0.457 19 A N 0.887 123.693 122.820 -0.024 0.000 2.209 19 A HA -0.071 4.249 4.320 0.000 0.000 0.212 19 A C 0.692 178.262 177.584 -0.025 0.000 1.158 19 A CA 0.382 52.408 52.037 -0.018 0.000 0.742 19 A CB -0.046 18.947 19.000 -0.013 0.000 0.790 19 A HN 0.153 nan 8.150 nan 0.000 0.472 20 E N 0.792 120.968 120.200 -0.040 0.000 2.248 20 E HA 0.414 4.764 4.350 0.000 0.000 0.272 20 E C -2.646 173.917 176.600 -0.063 0.000 1.008 20 E CA -2.687 53.679 56.400 -0.057 0.000 0.856 20 E CB 0.967 30.618 29.700 -0.081 0.000 1.120 20 E HN 0.055 nan 8.360 nan 0.000 0.397 21 P HA -0.033 nan 4.420 nan 0.000 0.264 21 P C -0.011 177.245 177.300 -0.074 0.000 1.193 21 P CA 0.052 63.133 63.100 -0.031 0.000 0.763 21 P CB 0.618 32.333 31.700 0.025 0.000 0.810 22 N N 2.445 121.154 118.700 0.014 0.000 2.089 22 N HA -0.226 4.514 4.740 0.000 0.000 0.198 22 N C 1.540 177.045 175.510 -0.008 0.000 1.017 22 N CA 1.621 54.672 53.050 0.003 0.000 0.880 22 N CB -0.817 37.692 38.487 0.037 0.000 1.042 22 N HN 0.688 nan 8.380 nan 0.000 0.446 23 H N -0.041 119.002 119.070 -0.045 0.000 2.562 23 H HA 0.136 4.692 4.556 0.000 0.000 0.272 23 H C 0.043 175.330 175.328 -0.067 0.000 1.019 23 H CA 0.615 56.635 56.048 -0.046 0.000 1.160 23 H CB -0.080 29.670 29.762 -0.020 0.000 1.334 23 H HN 0.222 nan 8.280 nan 0.000 0.611 24 K N 0.338 120.494 120.400 -0.406 0.000 2.609 24 K HA 0.249 4.569 4.320 0.000 0.000 0.195 24 K C 1.405 177.828 176.600 -0.294 0.000 1.144 24 K CA -0.269 55.795 56.287 -0.370 0.000 1.084 24 K CB 0.889 33.125 32.500 -0.439 0.000 0.877 24 K HN 0.005 nan 8.250 nan 0.000 0.540 25 R N 0.977 121.322 120.500 -0.259 0.000 2.127 25 R HA -0.101 4.239 4.340 0.000 0.000 0.238 25 R C 2.190 178.309 176.300 -0.302 0.000 1.134 25 R CA 1.616 57.581 56.100 -0.224 0.000 0.975 25 R CB -0.362 29.834 30.300 -0.173 0.000 0.865 25 R HN 0.237 nan 8.270 nan 0.000 0.447 26 A N 1.787 124.312 122.820 -0.491 0.000 1.883 26 A HA -0.236 4.084 4.320 0.000 0.000 0.217 26 A C 1.458 178.721 177.584 -0.535 0.000 1.186 26 A CA 2.111 53.674 52.037 -0.790 0.000 0.624 26 A CB -0.499 17.461 19.000 -1.733 0.000 0.822 26 A HN 0.229 nan 8.150 nan 0.000 0.444 27 D N -0.531 119.654 120.400 -0.360 0.000 2.117 27 D HA -0.125 4.515 4.640 0.000 0.000 0.197 27 D C 1.885 178.154 176.300 -0.053 0.000 0.987 27 D CA 1.619 55.585 54.000 -0.057 0.000 0.829 27 D CB -0.239 40.568 40.800 0.011 0.000 0.961 27 D HN 0.360 nan 8.370 nan 0.000 0.460 28 K N 0.954 121.294 120.400 -0.100 0.000 2.057 28 K HA 0.023 4.343 4.320 0.000 0.000 0.207 28 K C 1.867 178.434 176.600 -0.055 0.000 1.049 28 K CA 1.315 57.563 56.287 -0.066 0.000 0.931 28 K CB -0.659 31.794 32.500 -0.078 0.000 0.714 28 K HN 0.064 nan 8.250 nan 0.000 0.440 29 A N 0.438 123.203 122.820 -0.092 0.000 1.873 29 A HA -0.230 4.090 4.320 0.000 0.000 0.218 29 A C 2.183 179.749 177.584 -0.031 0.000 1.193 29 A CA 2.284 54.277 52.037 -0.073 0.000 0.629 29 A CB -0.687 18.242 19.000 -0.118 0.000 0.826 29 A HN 0.408 nan 8.150 nan 0.000 0.447 30 M N -0.194 119.400 119.600 -0.011 0.000 2.260 30 M HA -0.096 4.384 4.480 0.000 0.000 0.261 30 M C 1.673 177.996 176.300 0.038 0.000 1.066 30 M CA 1.297 56.627 55.300 0.050 0.000 1.082 30 M CB -0.682 32.002 32.600 0.140 0.000 1.388 30 M HN 0.490 nan 8.290 nan 0.000 0.419 31 I N -1.556 119.028 120.570 0.023 0.000 2.206 31 I HA -0.273 3.897 4.170 0.000 0.000 0.239 31 I C 2.007 178.142 176.117 0.030 0.000 1.078 31 I CA 0.820 62.135 61.300 0.025 0.000 1.367 31 I CB -0.571 37.439 38.000 0.016 0.000 1.078 31 I HN 0.180 nan 8.210 nan 0.000 0.413 32 L N 0.828 122.066 121.223 0.025 0.000 2.103 32 L HA -0.297 4.043 4.340 0.000 0.000 0.215 32 L C 2.563 179.478 176.870 0.074 0.000 1.080 32 L CA 1.694 56.562 54.840 0.048 0.000 0.764 32 L CB -0.699 41.376 42.059 0.027 0.000 0.890 32 L HN 0.288 nan 8.230 nan 0.000 0.435 33 I N -0.751 119.841 120.570 0.036 0.000 2.142 33 I HA -0.315 3.855 4.170 0.000 0.000 0.240 33 I C 2.886 179.036 176.117 0.055 0.000 1.078 33 I CA 1.331 62.647 61.300 0.025 0.000 1.343 33 I CB -0.375 37.623 38.000 -0.003 0.000 1.046 33 I HN 0.250 nan 8.210 nan 0.000 0.405 34 R N 1.280 121.804 120.500 0.039 0.000 2.080 34 R HA -0.212 4.128 4.340 0.000 0.000 0.236 34 R C 2.179 178.514 176.300 0.058 0.000 1.137 34 R CA 1.945 58.064 56.100 0.031 0.000 0.943 34 R CB -0.203 30.110 30.300 0.021 0.000 0.846 34 R HN 0.401 nan 8.270 nan 0.000 0.431 35 E N -0.658 119.584 120.200 0.070 0.000 2.085 35 E HA -0.265 4.085 4.350 0.000 0.000 0.194 35 E C 2.073 178.749 176.600 0.128 0.000 0.994 35 E CA 1.204 57.649 56.400 0.076 0.000 0.801 35 E CB -0.386 29.352 29.700 0.063 0.000 0.743 35 E HN 0.510 nan 8.360 nan 0.000 0.453 36 H N 1.283 120.405 119.070 0.087 0.000 2.293 36 H HA -0.076 4.480 4.556 0.000 0.000 0.300 36 H C 2.258 177.736 175.328 0.250 0.000 1.082 36 H CA 1.333 57.494 56.048 0.189 0.000 1.308 36 H CB -0.140 29.697 29.762 0.125 0.000 1.375 36 H HN 0.108 nan 8.280 nan 0.000 0.495 37 L N 0.256 121.671 121.223 0.321 0.000 2.042 37 L HA -0.181 4.159 4.340 0.000 0.000 0.210 37 L C 3.138 180.113 176.870 0.175 0.000 1.076 37 L CA 1.096 56.050 54.840 0.190 0.000 0.749 37 L CB -0.614 41.411 42.059 -0.057 0.000 0.893 37 L HN 0.269 nan 8.230 nan 0.000 0.432 38 A N 0.013 122.894 122.820 0.101 0.000 1.883 38 A HA -0.270 4.050 4.320 0.000 0.000 0.217 38 A C 2.454 180.078 177.584 0.067 0.000 1.186 38 A CA 2.148 54.224 52.037 0.065 0.000 0.624 38 A CB -0.494 18.523 19.000 0.029 0.000 0.822 38 A HN 0.336 nan 8.150 nan 0.000 0.444 39 K N -1.298 119.115 120.400 0.022 0.000 2.031 39 K HA -0.159 4.161 4.320 0.000 0.000 0.205 39 K C 1.741 178.244 176.600 -0.161 0.000 1.049 39 K CA 1.369 57.588 56.287 -0.112 0.000 0.939 39 K CB -0.365 31.989 32.500 -0.244 0.000 0.717 39 K HN 0.668 nan 8.250 nan 0.000 0.438 40 H N -1.376 117.726 119.070 0.053 0.000 2.547 40 H HA -0.031 4.525 4.556 0.000 0.000 0.272 40 H C 0.644 176.032 175.328 0.100 0.000 0.989 40 H CA 0.775 56.868 56.048 0.074 0.000 1.214 40 H CB 0.245 30.074 29.762 0.111 0.000 1.389 40 H HN 0.164 nan 8.280 nan 0.000 0.577 41 F N 0.172 120.159 119.950 0.062 0.000 2.661 41 F HA 0.166 4.693 4.527 0.000 0.000 0.306 41 F C 0.728 176.525 175.800 -0.005 0.000 1.094 41 F CA -0.297 57.724 58.000 0.035 0.000 1.254 41 F CB 0.482 39.502 39.000 0.033 0.000 1.040 41 F HN -0.254 nan 8.300 nan 0.000 0.562 42 S N 0.735 116.495 115.700 0.100 0.000 3.572 42 S HA -0.087 4.383 4.470 0.000 0.000 0.394 42 S C -0.274 174.350 174.600 0.040 0.000 0.923 42 S CA 0.369 58.587 58.200 0.031 0.000 1.291 42 S CB -1.718 61.480 63.200 -0.003 0.000 0.914 42 S HN 0.096 nan 8.310 nan 0.000 0.545 43 V N -0.217 119.724 119.914 0.044 0.000 3.202 43 V HA 0.482 4.602 4.120 0.000 0.000 0.306 43 V C -0.309 175.788 176.094 0.005 0.000 1.283 43 V CA -1.318 60.993 62.300 0.019 0.000 1.065 43 V CB 1.927 33.759 31.823 0.015 0.000 1.079 43 V HN 0.301 nan 8.190 nan 0.000 0.448 44 D N 0.845 121.241 120.400 -0.008 0.000 2.350 44 D HA 0.267 4.907 4.640 0.000 0.000 0.249 44 D C 1.191 177.484 176.300 -0.012 0.000 1.119 44 D CA -0.068 53.926 54.000 -0.010 0.000 0.886 44 D CB 1.121 41.914 40.800 -0.012 0.000 1.195 44 D HN 0.622 nan 8.370 nan 0.000 0.437 45 E N 1.709 121.905 120.200 -0.006 0.000 2.097 45 E HA -0.227 4.123 4.350 0.000 0.000 0.196 45 E C 0.837 177.430 176.600 -0.012 0.000 1.000 45 E CA 1.062 57.459 56.400 -0.005 0.000 0.804 45 E CB -0.013 29.688 29.700 0.002 0.000 0.740 45 E HN 0.555 nan 8.360 nan 0.000 0.454 46 D N 1.012 121.405 120.400 -0.012 0.000 2.228 46 D HA -0.168 4.472 4.640 0.000 0.000 0.203 46 D C 1.815 178.101 176.300 -0.024 0.000 0.988 46 D CA 1.310 55.302 54.000 -0.014 0.000 0.864 46 D CB -0.076 40.718 40.800 -0.011 0.000 0.928 46 D HN 0.225 nan 8.370 nan 0.000 0.469 47 A N 0.958 123.758 122.820 -0.033 0.000 2.072 47 A HA 0.096 4.416 4.320 0.000 0.000 0.216 47 A C 1.325 178.863 177.584 -0.075 0.000 1.156 47 A CA -0.027 51.978 52.037 -0.054 0.000 0.701 47 A CB 0.099 19.064 19.000 -0.059 0.000 0.816 47 A HN 0.049 nan 8.150 nan 0.000 0.458 48 V N 1.294 121.170 119.914 -0.063 0.000 2.521 48 V HA 0.232 4.352 4.120 0.000 0.000 0.286 48 V C 0.483 176.538 176.094 -0.064 0.000 1.034 48 V CA 0.133 62.385 62.300 -0.080 0.000 1.045 48 V CB 0.470 32.257 31.823 -0.060 0.000 0.974 48 V HN 0.621 nan 8.190 nan 0.000 0.480 49 R N 5.891 126.347 120.500 -0.075 0.000 2.320 49 R HA 0.540 4.880 4.340 0.000 0.000 0.319 49 R C -1.306 174.969 176.300 -0.041 0.000 0.969 49 R CA -0.473 55.600 56.100 -0.046 0.000 0.857 49 R CB 0.653 30.931 30.300 -0.036 0.000 1.160 49 R HN 0.669 nan 8.270 nan 0.000 0.491 50 L N 3.715 124.922 121.223 -0.027 0.000 2.281 50 L HA 0.281 4.621 4.340 0.000 0.000 0.285 50 L C 0.163 177.027 176.870 -0.010 0.000 1.074 50 L CA -0.650 54.177 54.840 -0.021 0.000 0.817 50 L CB 0.989 43.044 42.059 -0.006 0.000 1.168 50 L HN 0.717 nan 8.230 nan 0.000 0.434 51 D N 4.824 125.219 120.400 -0.009 0.000 2.414 51 D HA 0.090 4.730 4.640 0.000 0.000 0.242 51 D C -1.542 174.758 176.300 -0.000 0.000 1.129 51 D CA -1.168 52.831 54.000 -0.003 0.000 0.885 51 D CB 1.346 42.146 40.800 0.001 0.000 1.198 51 D HN 0.243 nan 8.370 nan 0.000 0.437 52 P HA -0.261 nan 4.420 nan 0.000 0.218 52 P C 1.210 178.512 177.300 0.003 0.000 1.150 52 P CA 1.687 64.782 63.100 -0.009 0.000 0.841 52 P CB -0.056 31.632 31.700 -0.020 0.000 0.784 53 S N -0.665 115.038 115.700 0.005 0.000 2.380 53 S HA -0.243 4.227 4.470 0.000 0.000 0.229 53 S C 1.912 176.525 174.600 0.022 0.000 1.043 53 S CA 1.640 59.847 58.200 0.011 0.000 1.038 53 S CB -1.808 61.396 63.200 0.007 0.000 0.872 53 S HN 0.137 nan 8.310 nan 0.000 0.456 54 I N 2.350 122.933 120.570 0.021 0.000 2.252 54 I HA -0.155 4.015 4.170 0.000 0.000 0.245 54 I C 2.801 178.960 176.117 0.070 0.000 1.102 54 I CA 1.528 62.846 61.300 0.030 0.000 1.385 54 I CB -0.680 37.329 38.000 0.016 0.000 1.064 54 I HN 0.347 nan 8.210 nan 0.000 0.414 55 N N 1.369 120.115 118.700 0.076 0.000 2.058 55 N HA -0.220 4.520 4.740 0.000 0.000 0.191 55 N C 1.741 177.364 175.510 0.187 0.000 1.037 55 N CA 1.702 54.835 53.050 0.137 0.000 0.848 55 N CB -0.057 38.451 38.487 0.036 0.000 1.021 55 N HN 0.302 nan 8.380 nan 0.000 0.422 56 E N -0.436 119.815 120.200 0.087 0.000 2.204 56 E HA -0.094 4.256 4.350 0.000 0.000 0.194 56 E C 1.879 178.551 176.600 0.120 0.000 0.989 56 E CA 0.843 57.296 56.400 0.088 0.000 0.824 56 E CB -0.152 29.567 29.700 0.033 0.000 0.756 56 E HN 0.502 nan 8.360 nan 0.000 0.477 57 A N 1.634 124.510 122.820 0.094 0.000 1.858 57 A HA -0.113 4.207 4.320 0.000 0.000 0.216 57 A C 2.422 180.055 177.584 0.082 0.000 1.190 57 A CA 1.697 53.775 52.037 0.068 0.000 0.617 57 A CB -0.717 18.307 19.000 0.040 0.000 0.827 57 A HN 0.296 nan 8.150 nan 0.000 0.443 58 A N -1.870 121.016 122.820 0.110 0.000 1.933 58 A HA -0.108 4.212 4.320 0.000 0.000 0.218 58 A C 1.665 179.265 177.584 0.026 0.000 1.175 58 A CA 1.263 53.330 52.037 0.050 0.000 0.628 58 A CB -0.746 18.278 19.000 0.040 0.000 0.814 58 A HN 0.726 nan 8.150 nan 0.000 0.444 59 W N -0.359 120.934 121.300 -0.011 0.000 3.388 59 W HA 0.484 5.144 4.660 0.000 0.000 0.324 59 W C 2.075 178.591 176.519 -0.006 0.000 1.250 59 W CA -0.212 57.128 57.345 -0.008 0.000 1.809 59 W CB -0.318 29.138 29.460 -0.007 0.000 1.083 59 W HN 0.415 nan 8.180 nan 0.000 0.685 60 A N 1.421 124.341 122.820 0.165 0.000 1.852 60 A HA -0.238 4.082 4.320 0.000 0.000 0.217 60 A C 1.838 179.469 177.584 0.079 0.000 1.215 60 A CA 1.495 53.592 52.037 0.101 0.000 0.641 60 A CB -0.638 18.397 19.000 0.058 0.000 0.838 60 A HN 0.325 nan 8.150 nan 0.000 0.450 61 R N -0.217 120.309 120.500 0.044 0.000 2.823 61 R HA 0.384 4.724 4.340 0.000 0.000 0.250 61 R C 0.858 177.177 176.300 0.032 0.000 1.332 61 R CA 0.385 56.502 56.100 0.029 0.000 1.259 61 R CB -0.728 29.575 30.300 0.005 0.000 1.225 61 R HN 0.877 nan 8.270 nan 0.000 0.545 62 G N 0.928 109.773 108.800 0.076 0.000 2.512 62 G HA2 -0.293 3.667 3.960 0.000 0.000 0.210 62 G HA3 -0.293 3.667 3.960 0.000 0.000 0.210 62 G C -0.109 174.803 174.900 0.021 0.000 1.295 62 G CA -0.151 45.005 45.100 0.093 0.000 0.934 62 G HN 0.339 nan 8.290 nan 0.000 0.554 63 R N -0.027 120.455 120.500 -0.030 0.000 2.308 63 R HA 0.496 4.836 4.340 0.000 0.000 0.202 63 R C 2.472 178.624 176.300 -0.246 0.000 0.898 63 R CA 1.498 57.437 56.100 -0.269 0.000 1.046 63 R CB -0.130 30.107 30.300 -0.104 0.000 1.026 63 R HN 0.844 nan 8.270 nan 0.000 0.512 64 A N 0.252 123.003 122.820 -0.115 0.000 2.014 64 A HA 0.173 4.493 4.320 0.000 0.000 0.210 64 A C 0.175 177.701 177.584 -0.096 0.000 1.188 64 A CA 0.135 52.120 52.037 -0.087 0.000 0.731 64 A CB 0.214 19.203 19.000 -0.018 0.000 0.858 64 A HN 0.153 nan 8.150 nan 0.000 0.464 65 N N 1.126 119.774 118.700 -0.087 0.000 2.425 65 N HA 0.385 5.125 4.740 0.000 0.000 0.268 65 N C -1.173 174.278 175.510 -0.099 0.000 0.991 65 N CA 0.280 53.286 53.050 -0.073 0.000 0.931 65 N CB 1.483 39.947 38.487 -0.039 0.000 1.130 65 N HN 0.082 nan 8.380 nan 0.000 0.493 66 T N 2.193 116.688 114.554 -0.098 0.000 2.887 66 T HA 0.474 4.824 4.350 0.000 0.000 0.288 66 T C -2.314 172.346 174.700 -0.067 0.000 1.021 66 T CA -1.125 60.912 62.100 -0.105 0.000 1.000 66 T CB 2.055 70.842 68.868 -0.135 0.000 1.034 66 T HN 0.329 nan 8.240 nan 0.000 0.467 67 P HA 0.131 nan 4.420 nan 0.000 0.269 67 P C 0.794 178.068 177.300 -0.043 0.000 1.209 67 P CA -0.236 62.841 63.100 -0.039 0.000 0.776 67 P CB 0.789 32.471 31.700 -0.030 0.000 0.876 68 S N 1.615 117.294 115.700 -0.035 0.000 2.453 68 S HA -0.026 4.444 4.470 0.000 0.000 0.231 68 S C 0.622 175.199 174.600 -0.038 0.000 1.005 68 S CA 0.626 58.805 58.200 -0.034 0.000 0.949 68 S CB -0.273 62.911 63.200 -0.026 0.000 0.774 68 S HN 0.548 nan 8.310 nan 0.000 0.510 69 K N -0.507 119.868 120.400 -0.041 0.000 2.466 69 K HA 0.737 5.057 4.320 0.000 0.000 0.277 69 K C -1.643 174.925 176.600 -0.052 0.000 1.039 69 K CA -0.873 55.383 56.287 -0.051 0.000 0.904 69 K CB 1.864 34.337 32.500 -0.045 0.000 1.506 69 K HN 0.156 nan 8.250 nan 0.000 0.441 70 I N 0.760 121.291 120.570 -0.065 0.000 2.735 70 I HA 0.225 4.395 4.170 0.000 0.000 0.287 70 I C -1.665 174.415 176.117 -0.061 0.000 1.452 70 I CA -0.494 60.773 61.300 -0.054 0.000 1.061 70 I CB 1.669 39.638 38.000 -0.051 0.000 1.383 70 I HN 0.495 nan 8.210 nan 0.000 0.425 71 R N 5.340 125.817 120.500 -0.039 0.000 2.347 71 R HA 0.596 4.936 4.340 0.000 0.000 0.304 71 R C -1.047 175.237 176.300 -0.027 0.000 1.072 71 R CA -0.228 55.853 56.100 -0.031 0.000 0.980 71 R CB 1.550 31.842 30.300 -0.015 0.000 0.986 71 R HN 0.354 nan 8.270 nan 0.000 0.448 72 V N 3.884 123.781 119.914 -0.028 0.000 2.709 72 V HA 0.356 4.476 4.120 0.000 0.000 0.308 72 V C -0.781 175.311 176.094 -0.003 0.000 1.062 72 V CA -0.913 61.371 62.300 -0.026 0.000 0.901 72 V CB 1.955 33.745 31.823 -0.054 0.000 1.003 72 V HN 0.694 nan 8.190 nan 0.000 0.425 73 R N 4.834 125.334 120.500 0.001 0.000 2.215 73 R HA 0.775 5.115 4.340 0.000 0.000 0.337 73 R C -0.474 175.828 176.300 0.004 0.000 1.010 73 R CA -0.080 56.037 56.100 0.028 0.000 0.871 73 R CB 1.015 31.335 30.300 0.032 0.000 1.134 73 R HN 0.813 nan 8.270 nan 0.000 0.477 74 A N 3.061 125.881 122.820 -0.001 0.000 2.340 74 A HA 0.814 5.134 4.320 0.000 0.000 0.331 74 A C -1.071 176.556 177.584 0.071 0.000 1.140 74 A CA -0.658 51.300 52.037 -0.132 0.000 0.801 74 A CB 1.748 20.355 19.000 -0.655 0.000 1.234 74 A HN 0.797 nan 8.150 nan 0.000 0.469 75 A N 1.664 124.533 122.820 0.082 0.000 2.343 75 A HA 0.699 5.019 4.320 0.000 0.000 0.308 75 A C -0.162 177.563 177.584 0.235 0.000 1.092 75 A CA -0.622 51.579 52.037 0.274 0.000 0.751 75 A CB 0.735 19.943 19.000 0.345 0.000 1.203 75 A HN 0.949 nan 8.150 nan 0.000 0.452 76 R N 2.344 123.039 120.500 0.325 0.000 2.393 76 R HA 0.759 5.099 4.340 0.000 0.000 0.310 76 R C -1.167 175.255 176.300 0.203 0.000 0.968 76 R CA -0.262 55.932 56.100 0.156 0.000 0.867 76 R CB 0.557 31.063 30.300 0.343 0.000 1.124 76 R HN 0.910 nan 8.270 nan 0.000 0.450 77 F N 0.832 120.830 119.950 0.080 0.000 0.000 77 F HA 0.755 5.282 4.527 0.000 0.000 0.000 77 F C -1.125 174.699 175.800 0.040 0.000 0.000 77 F CA -0.788 57.244 58.000 0.054 0.000 0.000 77 F CB 0.574 39.601 39.000 0.045 0.000 0.000 77 F HN 0.821 nan 8.300 nan 0.000 0.000 78 E N 0.093 nan 120.200 nan 0.000 0.000 78 E HA 0.324 4.674 4.350 0.000 0.000 0.000 78 E C -0.039 176.621 176.600 0.100 0.000 0.000 78 E CA -0.292 56.232 56.400 0.207 0.000 0.000 78 E CB 0.363 30.176 29.700 0.190 0.000 0.000 78 E HN 0.456 nan 8.360 nan 0.000 0.000 79 E N 0.724 120.967 120.200 0.072 0.000 2.058 79 E HA -0.263 4.087 4.350 0.000 0.000 0.194 79 E C 1.626 178.243 176.600 0.029 0.000 0.997 79 E CA 2.025 58.452 56.400 0.045 0.000 0.801 79 E CB -0.188 29.533 29.700 0.036 0.000 0.746 79 E HN 0.581 nan 8.360 nan 0.000 0.450 80 E N 1.435 121.647 120.200 0.020 0.000 2.051 80 E HA -0.079 4.271 4.350 0.000 0.000 0.192 80 E C 0.273 176.870 176.600 -0.005 0.000 0.991 80 E CA 1.084 57.487 56.400 0.005 0.000 0.799 80 E CB -0.170 29.529 29.700 -0.002 0.000 0.748 80 E HN 0.331 nan 8.360 nan 0.000 0.449 81 G N 1.835 110.624 108.800 -0.018 0.000 3.251 81 G HA2 -0.068 3.892 3.960 0.000 0.000 0.680 81 G HA3 -0.068 3.892 3.960 0.000 0.000 0.680 81 G C -0.921 173.929 174.900 -0.084 0.000 1.129 81 G CA 0.086 45.162 45.100 -0.039 0.000 0.994 81 G HN 0.362 nan 8.290 nan 0.000 0.450 82 E N 0.203 120.292 120.200 -0.186 0.000 2.433 82 E HA 0.902 5.252 4.350 0.000 0.000 0.278 82 E C -0.119 176.251 176.600 -0.383 0.000 0.976 82 E CA -0.516 55.750 56.400 -0.223 0.000 0.793 82 E CB 1.129 30.711 29.700 -0.196 0.000 1.311 82 E HN 1.752 nan 8.360 nan 0.000 0.460 83 A N 1.438 124.085 122.820 -0.289 0.000 2.355 83 A HA 0.810 5.130 4.320 0.000 0.000 0.324 83 A C -0.775 176.650 177.584 -0.265 0.000 1.117 83 A CA -0.872 50.974 52.037 -0.319 0.000 0.785 83 A CB 0.641 19.472 19.000 -0.282 0.000 1.254 83 A HN 0.582 nan 8.150 nan 0.000 0.453 84 I N 2.272 122.723 120.570 -0.197 0.000 2.436 84 I HA 0.503 4.673 4.170 0.000 0.000 0.289 84 I C -0.843 175.239 176.117 -0.058 0.000 1.010 84 I CA -0.736 60.526 61.300 -0.062 0.000 1.098 84 I CB 1.908 39.965 38.000 0.096 0.000 1.266 84 I HN 0.372 nan 8.210 nan 0.000 0.434 85 V N 5.203 125.074 119.914 -0.072 0.000 3.040 85 V HA 0.622 4.742 4.120 0.000 0.000 0.312 85 V C -0.539 175.534 176.094 -0.035 0.000 1.115 85 V CA -0.630 61.623 62.300 -0.078 0.000 0.998 85 V CB 2.281 34.022 31.823 -0.137 0.000 1.042 85 V HN 0.917 nan 8.190 nan 0.000 0.433 86 E N 1.317 121.502 120.200 -0.025 0.000 2.454 86 E HA 0.826 5.176 4.350 0.000 0.000 0.279 86 E C -0.209 176.385 176.600 -0.009 0.000 1.029 86 E CA -0.704 55.691 56.400 -0.009 0.000 0.831 86 E CB 1.883 31.585 29.700 0.003 0.000 1.405 86 E HN 0.776 nan 8.360 nan 0.000 0.463 87 A N 0.707 123.526 122.820 -0.002 0.000 2.291 87 A HA 0.435 4.755 4.320 0.000 0.000 0.268 87 A C 0.126 177.711 177.584 0.001 0.000 1.579 87 A CA 1.173 53.209 52.037 -0.001 0.000 0.854 87 A CB -0.503 18.500 19.000 0.005 0.000 1.370 87 A HN 0.921 nan 8.150 nan 0.000 0.576 88 E N 0.000 120.202 120.200 0.003 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 0.007 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440