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 3ms1_1_S DATA FIRST_RESID 1 DATA SEQUENCE MEAKAIARYV RISPRKVRLV VDLIRGKSLE EARNILRYTN KRGAYFVAKV DATA SEQUENCE LESAAANAVN NHDMLEDRLY VKAAYVDEGP ALKRVLPRAR GRADIIKKRT DATA SEQUENCE SHITVILGEK HG 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 0.227 1 M C 0.000 176.303 176.300 0.004 0.000 1.140 1 M CA 0.000 55.319 55.300 0.032 0.000 0.988 1 M CB 0.000 32.629 32.600 0.048 0.000 1.302 2 E N 2.932 123.100 120.200 -0.053 0.000 2.392 2 E HA 0.866 5.216 4.350 0.000 0.000 0.279 2 E C -1.945 174.497 176.600 -0.262 0.000 0.964 2 E CA -1.238 55.096 56.400 -0.109 0.000 0.777 2 E CB 1.947 31.603 29.700 -0.074 0.000 1.249 2 E HN 0.939 nan 8.360 nan 0.000 0.449 3 A N 2.460 125.122 122.820 -0.264 0.000 2.353 3 A HA 0.543 4.863 4.320 0.000 0.000 0.299 3 A C -0.764 176.698 177.584 -0.203 0.000 1.089 3 A CA -0.862 50.952 52.037 -0.371 0.000 0.736 3 A CB 1.063 19.866 19.000 -0.329 0.000 1.195 3 A HN 0.507 nan 8.150 nan 0.000 0.447 4 K N 0.567 120.866 120.400 -0.169 0.000 2.109 4 K HA 0.821 5.141 4.320 0.000 0.000 0.243 4 K C -0.375 176.175 176.600 -0.084 0.000 1.006 4 K CA -0.432 55.790 56.287 -0.107 0.000 0.917 4 K CB 1.895 34.349 32.500 -0.075 0.000 1.081 4 K HN 1.003 nan 8.250 nan 0.000 0.468 5 A N 1.853 124.621 122.820 -0.086 0.000 2.522 5 A HA 0.368 4.688 4.320 0.000 0.000 0.290 5 A C -1.125 176.408 177.584 -0.085 0.000 1.047 5 A CA -0.661 51.334 52.037 -0.070 0.000 0.935 5 A CB 0.274 19.236 19.000 -0.064 0.000 1.451 5 A HN 0.589 nan 8.150 nan 0.000 0.398 6 I N 1.583 122.109 120.570 -0.072 0.000 2.562 6 I HA 0.682 4.852 4.170 0.000 0.000 0.301 6 I C 0.624 176.713 176.117 -0.046 0.000 1.003 6 I CA -0.757 60.493 61.300 -0.083 0.000 1.127 6 I CB 2.298 40.240 38.000 -0.097 0.000 1.304 6 I HN 0.760 nan 8.210 nan 0.000 0.446 7 A N 6.471 129.276 122.820 -0.024 0.000 2.842 7 A HA 0.506 4.826 4.320 0.000 0.000 0.339 7 A C -0.116 177.520 177.584 0.087 0.000 1.177 7 A CA -0.623 51.435 52.037 0.035 0.000 0.797 7 A CB 0.166 19.203 19.000 0.062 0.000 1.094 7 A HN 0.719 nan 8.150 nan 0.000 0.474 8 R N 0.188 120.737 120.500 0.082 0.000 2.637 8 R HA 0.351 4.691 4.340 0.000 0.000 0.269 8 R C -0.534 176.042 176.300 0.460 0.000 1.089 8 R CA -0.305 55.932 56.100 0.228 0.000 1.177 8 R CB 0.181 30.534 30.300 0.088 0.000 1.091 8 R HN 0.683 nan 8.270 nan 0.000 0.540 9 Y N -1.831 118.635 120.300 0.277 0.000 3.589 9 Y HA -0.214 4.336 4.550 0.000 0.000 0.218 9 Y C -0.350 175.583 175.900 0.055 0.000 1.234 9 Y CA -0.307 57.869 58.100 0.125 0.000 1.576 9 Y CB -1.573 36.942 38.460 0.093 0.000 1.487 9 Y HN 0.225 nan 8.280 nan 0.000 0.616 10 V N 1.850 121.834 119.914 0.117 0.000 2.408 10 V HA 0.156 4.276 4.120 0.000 0.000 0.267 10 V C 1.009 177.018 176.094 -0.142 0.000 1.047 10 V CA -0.764 61.528 62.300 -0.013 0.000 0.937 10 V CB 1.219 32.992 31.823 -0.083 0.000 0.999 10 V HN 0.134 nan 8.190 nan 0.000 0.472 11 R N 5.304 125.732 120.500 -0.120 0.000 2.488 11 R HA 0.405 4.745 4.340 0.000 0.000 0.306 11 R C -0.560 175.596 176.300 -0.240 0.000 1.271 11 R CA 0.333 56.355 56.100 -0.129 0.000 1.022 11 R CB -0.444 29.831 30.300 -0.042 0.000 1.054 11 R HN 0.730 nan 8.270 nan 0.000 0.500 12 I N 0.018 120.449 120.570 -0.232 0.000 2.614 12 I HA -0.037 4.133 4.170 0.000 0.000 0.300 12 I C -0.902 175.118 176.117 -0.162 0.000 1.825 12 I CA -0.333 60.828 61.300 -0.231 0.000 0.951 12 I CB 2.114 39.866 38.000 -0.413 0.000 1.487 12 I HN 0.348 nan 8.210 nan 0.000 0.581 13 S N 6.249 121.883 115.700 -0.109 0.000 2.549 13 S HA 0.377 4.847 4.470 0.000 0.000 0.279 13 S C -1.897 172.660 174.600 -0.072 0.000 1.321 13 S CA -0.785 57.367 58.200 -0.081 0.000 1.054 13 S CB 1.272 64.440 63.200 -0.052 0.000 0.899 13 S HN 0.461 nan 8.310 nan 0.000 0.497 14 P HA -0.100 nan 4.420 nan 0.000 0.211 14 P C 1.377 178.665 177.300 -0.021 0.000 1.179 14 P CA 1.382 64.455 63.100 -0.045 0.000 0.910 14 P CB 0.029 31.701 31.700 -0.046 0.000 0.785 15 R N -0.094 120.395 120.500 -0.019 0.000 2.154 15 R HA -0.197 4.143 4.340 0.000 0.000 0.248 15 R C 2.213 178.513 176.300 -0.000 0.000 1.155 15 R CA 1.647 57.743 56.100 -0.007 0.000 0.979 15 R CB -0.510 29.785 30.300 -0.009 0.000 0.869 15 R HN 0.298 nan 8.270 nan 0.000 0.452 16 K N 0.045 120.441 120.400 -0.006 0.000 2.025 16 K HA -0.097 4.223 4.320 0.000 0.000 0.207 16 K C 2.151 178.763 176.600 0.019 0.000 1.049 16 K CA 1.678 57.968 56.287 0.005 0.000 0.933 16 K CB -0.060 32.439 32.500 -0.003 0.000 0.714 16 K HN 0.172 nan 8.250 nan 0.000 0.438 17 V N -0.946 118.974 119.914 0.010 0.000 2.719 17 V HA -0.078 4.042 4.120 0.000 0.000 0.252 17 V C 1.908 178.021 176.094 0.033 0.000 1.065 17 V CA 0.887 63.205 62.300 0.030 0.000 1.086 17 V CB -0.585 31.248 31.823 0.017 0.000 0.700 17 V HN 0.159 nan 8.190 nan 0.000 0.467 18 R N 0.027 120.542 120.500 0.025 0.000 2.103 18 R HA -0.140 4.200 4.340 0.000 0.000 0.242 18 R C 2.218 178.538 176.300 0.033 0.000 1.142 18 R CA 1.930 58.049 56.100 0.031 0.000 0.960 18 R CB -0.772 29.544 30.300 0.026 0.000 0.858 18 R HN 0.400 nan 8.270 nan 0.000 0.439 19 L N 0.148 121.389 121.223 0.030 0.000 1.990 19 L HA -0.203 4.137 4.340 0.000 0.000 0.213 19 L C 2.446 179.338 176.870 0.036 0.000 1.072 19 L CA 1.569 56.428 54.840 0.031 0.000 0.755 19 L CB -0.874 41.204 42.059 0.030 0.000 0.889 19 L HN -0.028 nan 8.230 nan 0.000 0.432 20 V N -1.204 118.736 119.914 0.043 0.000 2.287 20 V HA -0.291 3.829 4.120 0.000 0.000 0.248 20 V C 2.457 178.574 176.094 0.039 0.000 1.053 20 V CA 1.587 63.915 62.300 0.047 0.000 1.027 20 V CB -0.480 31.381 31.823 0.062 0.000 0.646 20 V HN 0.255 nan 8.190 nan 0.000 0.447 21 V N 0.439 120.375 119.914 0.037 0.000 2.287 21 V HA -0.291 3.829 4.120 0.000 0.000 0.248 21 V C 2.210 178.323 176.094 0.033 0.000 1.053 21 V CA 2.321 64.639 62.300 0.030 0.000 1.027 21 V CB -0.825 31.018 31.823 0.034 0.000 0.646 21 V HN 0.580 nan 8.190 nan 0.000 0.447 22 D N -0.215 120.207 120.400 0.036 0.000 2.311 22 D HA -0.129 4.511 4.640 0.000 0.000 0.212 22 D C 1.802 178.121 176.300 0.033 0.000 0.972 22 D CA 0.821 54.842 54.000 0.035 0.000 0.887 22 D CB -0.159 40.661 40.800 0.033 0.000 0.915 22 D HN 0.291 nan 8.370 nan 0.000 0.497 23 L N 0.331 121.574 121.223 0.032 0.000 2.131 23 L HA 0.007 4.347 4.340 0.000 0.000 0.206 23 L C 2.201 179.091 176.870 0.033 0.000 1.087 23 L CA 1.003 55.863 54.840 0.033 0.000 0.767 23 L CB -0.361 41.719 42.059 0.035 0.000 0.917 23 L HN 0.162 nan 8.230 nan 0.000 0.441 24 I N -3.778 116.810 120.570 0.029 0.000 3.956 24 I HA 0.145 4.315 4.170 0.000 0.000 0.333 24 I C 1.186 177.317 176.117 0.024 0.000 1.302 24 I CA -0.338 60.978 61.300 0.026 0.000 1.122 24 I CB -0.189 37.821 38.000 0.016 0.000 1.013 24 I HN -0.035 nan 8.210 nan 0.000 0.405 25 R N 2.792 123.307 120.500 0.025 0.000 2.473 25 R HA 0.185 4.525 4.340 0.000 0.000 0.315 25 R C 1.015 177.339 176.300 0.039 0.000 0.972 25 R CA 1.274 57.388 56.100 0.023 0.000 1.047 25 R CB -0.057 30.263 30.300 0.033 0.000 0.932 25 R HN 0.622 nan 8.270 nan 0.000 0.411 26 G N 3.039 111.860 108.800 0.035 0.000 2.147 26 G HA2 -0.269 3.691 3.960 0.000 0.000 0.244 26 G HA3 -0.269 3.691 3.960 0.000 0.000 0.244 26 G C -0.502 174.499 174.900 0.170 0.000 1.005 26 G CA 0.316 45.485 45.100 0.116 0.000 0.713 26 G HN 0.514 nan 8.290 nan 0.000 0.515 27 K N 0.416 120.890 120.400 0.123 0.000 2.156 27 K HA 0.717 5.037 4.320 0.000 0.000 0.250 27 K C 0.734 177.428 176.600 0.157 0.000 0.955 27 K CA -0.112 56.247 56.287 0.120 0.000 0.855 27 K CB 1.479 34.021 32.500 0.070 0.000 1.101 27 K HN 0.237 nan 8.250 nan 0.000 0.434 28 S N 1.412 117.192 115.700 0.132 0.000 2.566 28 S HA -0.034 4.436 4.470 0.000 0.000 0.280 28 S C 1.233 175.891 174.600 0.097 0.000 1.343 28 S CA -0.331 57.945 58.200 0.128 0.000 1.036 28 S CB 0.180 63.426 63.200 0.077 0.000 0.866 28 S HN 0.554 nan 8.310 nan 0.000 0.526 29 L N 4.013 125.293 121.223 0.094 0.000 1.970 29 L HA -0.034 4.306 4.340 0.000 0.000 0.212 29 L C 2.438 179.331 176.870 0.037 0.000 1.071 29 L CA 2.563 57.436 54.840 0.055 0.000 0.751 29 L CB -1.100 40.989 42.059 0.049 0.000 0.889 29 L HN 0.976 nan 8.230 nan 0.000 0.432 30 E N -0.742 119.481 120.200 0.038 0.000 2.110 30 E HA -0.308 4.042 4.350 0.000 0.000 0.193 30 E C 2.111 178.732 176.600 0.034 0.000 0.988 30 E CA 1.415 57.833 56.400 0.031 0.000 0.804 30 E CB -0.160 29.559 29.700 0.030 0.000 0.745 30 E HN 0.709 nan 8.360 nan 0.000 0.458 31 E N -0.079 120.146 120.200 0.041 0.000 2.051 31 E HA -0.218 4.132 4.350 0.000 0.000 0.192 31 E C 1.935 178.560 176.600 0.041 0.000 0.991 31 E CA 1.144 57.570 56.400 0.043 0.000 0.799 31 E CB -0.157 29.571 29.700 0.047 0.000 0.748 31 E HN 0.320 nan 8.360 nan 0.000 0.449 32 A N 1.160 124.002 122.820 0.037 0.000 1.898 32 A HA -0.166 4.154 4.320 0.000 0.000 0.216 32 A C 2.141 179.734 177.584 0.016 0.000 1.181 32 A CA 1.413 53.466 52.037 0.027 0.000 0.620 32 A CB -0.471 18.542 19.000 0.021 0.000 0.819 32 A HN 0.193 nan 8.150 nan 0.000 0.442 33 R N -0.093 120.412 120.500 0.009 0.000 2.096 33 R HA -0.194 4.146 4.340 0.000 0.000 0.240 33 R C 1.982 178.278 176.300 -0.008 0.000 1.139 33 R CA 2.002 58.097 56.100 -0.008 0.000 0.952 33 R CB -0.555 29.741 30.300 -0.008 0.000 0.854 33 R HN 0.724 nan 8.270 nan 0.000 0.436 34 N N 0.140 118.854 118.700 0.023 0.000 2.244 34 N HA -0.090 4.650 4.740 0.000 0.000 0.183 34 N C 1.819 177.377 175.510 0.080 0.000 1.016 34 N CA 0.817 53.902 53.050 0.059 0.000 0.866 34 N CB -0.065 38.480 38.487 0.097 0.000 0.980 34 N HN 0.167 nan 8.380 nan 0.000 0.430 35 I N 1.117 121.723 120.570 0.060 0.000 2.099 35 I HA -0.260 3.910 4.170 0.000 0.000 0.239 35 I C 1.972 178.116 176.117 0.046 0.000 1.066 35 I CA 0.946 62.284 61.300 0.064 0.000 1.324 35 I CB -0.296 37.733 38.000 0.048 0.000 1.037 35 I HN 0.187 nan 8.210 nan 0.000 0.401 36 L N 0.564 121.794 121.223 0.012 0.000 2.127 36 L HA -0.221 4.119 4.340 0.000 0.000 0.211 36 L C 2.643 179.485 176.870 -0.047 0.000 1.089 36 L CA 1.685 56.520 54.840 -0.008 0.000 0.757 36 L CB -1.425 40.617 42.059 -0.028 0.000 0.899 36 L HN 0.329 nan 8.230 nan 0.000 0.434 37 R N 0.315 120.755 120.500 -0.099 0.000 2.097 37 R HA -0.221 4.119 4.340 0.000 0.000 0.236 37 R C 1.644 177.735 176.300 -0.347 0.000 1.135 37 R CA 1.981 57.911 56.100 -0.284 0.000 0.934 37 R CB -0.477 29.574 30.300 -0.414 0.000 0.846 37 R HN 0.267 nan 8.270 nan 0.000 0.431 38 Y N -0.438 119.871 120.300 0.015 0.000 2.524 38 Y HA 0.279 4.829 4.550 0.000 0.000 0.266 38 Y C 0.095 176.006 175.900 0.019 0.000 1.180 38 Y CA 0.065 58.174 58.100 0.016 0.000 1.244 38 Y CB 0.293 38.760 38.460 0.013 0.000 1.125 38 Y HN 0.010 nan 8.280 nan 0.000 0.524 39 T N 1.175 115.797 114.554 0.114 0.000 2.814 39 T HA 0.027 4.377 4.350 0.000 0.000 0.297 39 T C 0.128 174.872 174.700 0.073 0.000 0.956 39 T CA -0.374 61.778 62.100 0.087 0.000 1.123 39 T CB -0.000 68.906 68.868 0.064 0.000 0.902 39 T HN 0.212 nan 8.240 nan 0.000 0.528 40 N N 4.816 123.558 118.700 0.070 0.000 2.739 40 N HA 0.236 4.976 4.740 0.000 0.000 0.266 40 N C -0.925 174.618 175.510 0.055 0.000 1.168 40 N CA -0.050 53.035 53.050 0.060 0.000 1.055 40 N CB -0.176 38.343 38.487 0.054 0.000 1.393 40 N HN 0.430 nan 8.380 nan 0.000 0.514 41 K N 0.943 121.380 120.400 0.061 0.000 2.587 41 K HA 0.145 4.465 4.320 0.000 0.000 0.276 41 K C 0.418 177.074 176.600 0.094 0.000 0.956 41 K CA -0.560 55.769 56.287 0.071 0.000 0.857 41 K CB 1.351 33.895 32.500 0.073 0.000 1.431 41 K HN 0.289 nan 8.250 nan 0.000 0.420 42 R N 0.580 121.149 120.500 0.114 0.000 2.073 42 R HA -0.021 4.319 4.340 0.000 0.000 0.229 42 R C 1.549 178.034 176.300 0.308 0.000 1.120 42 R CA 2.089 58.295 56.100 0.177 0.000 0.967 42 R CB -0.423 29.982 30.300 0.175 0.000 0.862 42 R HN 0.798 nan 8.270 nan 0.000 0.436 43 G N -0.045 108.905 108.800 0.250 0.000 2.501 43 G HA2 -0.256 3.704 3.960 0.000 0.000 0.220 43 G HA3 -0.256 3.704 3.960 0.000 0.000 0.220 43 G C 1.406 176.465 174.900 0.266 0.000 1.114 43 G CA 0.723 45.994 45.100 0.286 0.000 0.757 43 G HN 0.473 nan 8.290 nan 0.000 0.559 44 A N 0.459 123.389 122.820 0.184 0.000 1.883 44 A HA -0.105 4.215 4.320 0.000 0.000 0.217 44 A C 2.137 179.776 177.584 0.091 0.000 1.186 44 A CA 1.706 53.810 52.037 0.111 0.000 0.624 44 A CB -0.767 18.279 19.000 0.077 0.000 0.822 44 A HN 0.533 nan 8.150 nan 0.000 0.444 45 Y N -0.338 119.930 120.300 -0.053 0.000 2.165 45 Y HA -0.260 4.290 4.550 0.000 0.000 0.286 45 Y C 1.868 177.620 175.900 -0.246 0.000 1.155 45 Y CA 2.223 60.188 58.100 -0.226 0.000 1.164 45 Y CB -0.430 37.770 38.460 -0.433 0.000 0.978 45 Y HN 0.269 nan 8.280 nan 0.000 0.513 46 F N -1.283 118.719 119.950 0.087 0.000 2.259 46 F HA -0.113 4.414 4.527 -0.000 0.000 0.298 46 F C 2.249 177.999 175.800 -0.083 0.000 1.088 46 F CA 1.064 59.059 58.000 -0.008 0.000 1.358 46 F CB -0.728 38.341 39.000 0.114 0.000 1.040 46 F HN -0.103 nan 8.300 nan 0.000 0.505 47 V N -0.266 119.716 119.914 0.113 0.000 2.488 47 V HA -0.161 3.959 4.120 0.000 0.000 0.246 47 V C 2.516 178.581 176.094 -0.048 0.000 1.046 47 V CA 1.494 63.812 62.300 0.031 0.000 1.053 47 V CB -1.080 30.768 31.823 0.042 0.000 0.679 47 V HN 0.323 nan 8.190 nan 0.000 0.458 48 A N 0.386 123.149 122.820 -0.094 0.000 1.898 48 A HA -0.251 4.069 4.320 0.000 0.000 0.216 48 A C 2.292 179.767 177.584 -0.182 0.000 1.181 48 A CA 2.208 54.166 52.037 -0.132 0.000 0.620 48 A CB -0.444 18.468 19.000 -0.146 0.000 0.819 48 A HN 0.539 nan 8.150 nan 0.000 0.442 49 K N -0.363 119.859 120.400 -0.296 0.000 2.002 49 K HA -0.115 4.205 4.320 0.000 0.000 0.209 49 K C 1.881 178.388 176.600 -0.156 0.000 1.048 49 K CA 1.762 57.874 56.287 -0.293 0.000 0.930 49 K CB -0.451 31.768 32.500 -0.468 0.000 0.714 49 K HN 0.194 nan 8.250 nan 0.000 0.438 50 V N 1.602 121.450 119.914 -0.111 0.000 2.358 50 V HA -0.176 3.944 4.120 0.000 0.000 0.246 50 V C 2.098 178.149 176.094 -0.071 0.000 1.047 50 V CA 1.688 63.947 62.300 -0.068 0.000 1.035 50 V CB -0.380 31.419 31.823 -0.041 0.000 0.658 50 V HN 0.522 nan 8.190 nan 0.000 0.452 51 L N 0.316 121.494 121.223 -0.074 0.000 2.083 51 L HA -0.171 4.169 4.340 0.000 0.000 0.209 51 L C 2.429 179.262 176.870 -0.062 0.000 1.083 51 L CA 2.835 57.636 54.840 -0.067 0.000 0.752 51 L CB -1.105 40.919 42.059 -0.059 0.000 0.899 51 L HN 0.526 nan 8.230 nan 0.000 0.433 52 E N -0.155 120.002 120.200 -0.072 0.000 2.077 52 E HA -0.216 4.134 4.350 0.000 0.000 0.193 52 E C 2.396 178.966 176.600 -0.051 0.000 0.989 52 E CA 1.683 58.046 56.400 -0.063 0.000 0.800 52 E CB -0.205 29.447 29.700 -0.081 0.000 0.746 52 E HN 0.470 nan 8.360 nan 0.000 0.452 53 S N -0.888 114.779 115.700 -0.055 0.000 2.402 53 S HA -0.074 4.396 4.470 0.000 0.000 0.229 53 S C 1.984 176.563 174.600 -0.034 0.000 1.021 53 S CA 1.113 59.288 58.200 -0.041 0.000 0.974 53 S CB -0.397 62.778 63.200 -0.041 0.000 0.800 53 S HN 0.411 nan 8.310 nan 0.000 0.484 54 A N 1.025 123.818 122.820 -0.046 0.000 1.972 54 A HA 0.181 4.501 4.320 0.000 0.000 0.219 54 A C 2.381 179.943 177.584 -0.037 0.000 1.169 54 A CA 1.764 53.770 52.037 -0.051 0.000 0.635 54 A CB -1.130 17.828 19.000 -0.070 0.000 0.810 54 A HN 0.728 nan 8.150 nan 0.000 0.446 55 A N -0.208 122.596 122.820 -0.028 0.000 1.872 55 A HA 0.267 4.587 4.320 0.000 0.000 0.214 55 A C 2.510 180.095 177.584 0.002 0.000 1.187 55 A CA 1.749 53.778 52.037 -0.012 0.000 0.614 55 A CB -1.026 17.967 19.000 -0.011 0.000 0.826 55 A HN 0.992 nan 8.150 nan 0.000 0.442 56 A N 0.681 123.500 122.820 -0.002 0.000 1.883 56 A HA -0.261 4.059 4.320 0.000 0.000 0.217 56 A C 1.896 179.498 177.584 0.029 0.000 1.186 56 A CA 1.848 53.890 52.037 0.008 0.000 0.624 56 A CB -1.037 17.962 19.000 -0.002 0.000 0.822 56 A HN 0.729 nan 8.150 nan 0.000 0.444 57 N N 0.056 118.776 118.700 0.034 0.000 2.149 57 N HA -0.107 4.633 4.740 0.000 0.000 0.188 57 N C 1.922 177.530 175.510 0.164 0.000 1.019 57 N CA 0.955 54.056 53.050 0.086 0.000 0.857 57 N CB -0.256 38.266 38.487 0.059 0.000 0.997 57 N HN 0.525 nan 8.380 nan 0.000 0.426 58 A N 0.725 123.588 122.820 0.071 0.000 1.972 58 A HA -0.060 4.260 4.320 0.000 0.000 0.219 58 A C 2.323 179.973 177.584 0.109 0.000 1.169 58 A CA 1.117 53.192 52.037 0.064 0.000 0.635 58 A CB -0.378 18.622 19.000 0.001 0.000 0.810 58 A HN 0.081 nan 8.150 nan 0.000 0.446 59 V N 0.246 120.203 119.914 0.073 0.000 2.326 59 V HA -0.106 4.014 4.120 0.000 0.000 0.237 59 V C 1.674 177.796 176.094 0.046 0.000 1.044 59 V CA 1.636 63.967 62.300 0.052 0.000 1.035 59 V CB -0.930 30.910 31.823 0.029 0.000 0.675 59 V HN 0.471 nan 8.190 nan 0.000 0.470 60 N N 1.104 119.824 118.700 0.033 0.000 2.635 60 N HA -0.073 4.667 4.740 0.000 0.000 0.191 60 N C 0.617 176.120 175.510 -0.012 0.000 1.155 60 N CA 0.892 53.948 53.050 0.010 0.000 0.927 60 N CB -0.344 38.147 38.487 0.005 0.000 0.976 60 N HN 0.638 nan 8.380 nan 0.000 0.448 61 N N -2.540 116.156 118.700 -0.007 0.000 1.986 61 N HA 0.120 4.860 4.740 0.000 0.000 0.227 61 N C -0.441 174.812 175.510 -0.429 0.000 1.387 61 N CA -0.073 52.879 53.050 -0.163 0.000 0.810 61 N CB 0.572 38.978 38.487 -0.135 0.000 1.140 61 N HN 0.156 nan 8.380 nan 0.000 0.504 62 H N -0.359 118.709 119.070 -0.002 0.000 3.233 62 H HA 0.103 4.659 4.556 0.000 0.000 0.252 62 H C -0.615 174.714 175.328 0.003 0.000 1.175 62 H CA -0.195 55.853 56.048 0.001 0.000 1.018 62 H CB 0.186 29.949 29.762 0.001 0.000 2.006 62 H HN 0.215 nan 8.280 nan 0.000 0.714 63 D N -0.562 119.879 120.400 0.069 0.000 3.018 63 D HA -0.280 4.360 4.640 0.000 0.000 0.224 63 D C -0.377 175.953 176.300 0.051 0.000 1.185 63 D CA 0.863 54.889 54.000 0.043 0.000 0.858 63 D CB -1.651 39.164 40.800 0.026 0.000 1.112 63 D HN 0.360 nan 8.370 nan 0.000 0.415 64 M N 0.057 119.700 119.600 0.070 0.000 2.250 64 M HA 0.343 4.823 4.480 0.000 0.000 0.344 64 M C 0.379 176.702 176.300 0.038 0.000 1.150 64 M CA -0.485 54.847 55.300 0.054 0.000 1.147 64 M CB 1.189 33.824 32.600 0.058 0.000 1.498 64 M HN 0.045 nan 8.290 nan 0.000 0.461 65 L N 1.760 123.000 121.223 0.028 0.000 2.312 65 L HA 0.184 4.524 4.340 0.000 0.000 0.281 65 L C 1.401 178.285 176.870 0.024 0.000 1.070 65 L CA -0.143 54.709 54.840 0.020 0.000 0.805 65 L CB 1.123 43.188 42.059 0.009 0.000 1.174 65 L HN 0.832 nan 8.230 nan 0.000 0.434 66 E N 1.350 121.562 120.200 0.020 0.000 2.153 66 E HA -0.206 4.144 4.350 0.000 0.000 0.194 66 E C 0.453 177.067 176.600 0.024 0.000 0.988 66 E CA 1.279 57.692 56.400 0.021 0.000 0.811 66 E CB 0.353 30.062 29.700 0.014 0.000 0.746 66 E HN 0.652 nan 8.360 nan 0.000 0.466 67 D N -0.255 120.157 120.400 0.019 0.000 2.319 67 D HA -0.031 4.609 4.640 0.000 0.000 0.230 67 D C 0.990 177.302 176.300 0.021 0.000 1.094 67 D CA 0.417 54.428 54.000 0.018 0.000 0.856 67 D CB 0.190 40.996 40.800 0.010 0.000 0.915 67 D HN 0.380 nan 8.370 nan 0.000 0.517 68 R N -0.425 120.092 120.500 0.028 0.000 2.519 68 R HA 0.141 4.481 4.340 0.000 0.000 0.375 68 R C -0.216 176.124 176.300 0.067 0.000 0.926 68 R CA -0.345 55.771 56.100 0.026 0.000 1.166 68 R CB -0.356 29.938 30.300 -0.010 0.000 1.626 68 R HN -0.077 nan 8.270 nan 0.000 0.529 69 L N -0.610 120.673 121.223 0.100 0.000 2.332 69 L HA 0.734 5.074 4.340 0.000 0.000 0.269 69 L C -0.128 176.900 176.870 0.263 0.000 1.016 69 L CA -1.489 53.461 54.840 0.182 0.000 0.809 69 L CB 0.337 42.462 42.059 0.111 0.000 1.280 69 L HN 0.171 nan 8.230 nan 0.000 0.447 70 Y N -2.035 118.272 120.300 0.012 0.000 2.974 70 Y HA 0.842 5.392 4.550 0.000 0.000 0.310 70 Y C -1.014 174.890 175.900 0.006 0.000 1.551 70 Y CA -1.676 56.432 58.100 0.013 0.000 1.084 70 Y CB 1.334 39.807 38.460 0.022 0.000 1.446 70 Y HN 0.231 nan 8.280 nan 0.000 0.472 71 V N 2.861 122.583 119.914 -0.320 0.000 2.258 71 V HA 0.147 4.267 4.120 0.000 0.000 0.258 71 V C 1.009 176.703 176.094 -0.667 0.000 1.121 71 V CA -0.275 61.787 62.300 -0.396 0.000 0.942 71 V CB 0.057 31.796 31.823 -0.141 0.000 1.170 71 V HN 0.802 nan 8.190 nan 0.000 0.487 72 K N 4.017 123.856 120.400 -0.935 0.000 2.089 72 K HA -0.056 4.264 4.320 0.000 0.000 0.210 72 K C 0.576 177.043 176.600 -0.223 0.000 1.048 72 K CA 1.901 57.816 56.287 -0.621 0.000 0.926 72 K CB 0.070 32.359 32.500 -0.351 0.000 0.714 72 K HN 0.824 nan 8.250 nan 0.000 0.448 73 A N -2.168 120.556 122.820 -0.160 0.000 2.544 73 A HA 0.732 5.052 4.320 0.000 0.000 0.291 73 A C -1.653 175.930 177.584 -0.002 0.000 1.055 73 A CA -0.542 51.480 52.037 -0.026 0.000 0.651 73 A CB 0.607 19.632 19.000 0.041 0.000 1.296 73 A HN 0.580 nan 8.150 nan 0.000 0.431 74 A N -0.401 122.472 122.820 0.087 0.000 2.583 74 A HA 0.914 5.234 4.320 0.000 0.000 0.292 74 A C -1.367 176.317 177.584 0.166 0.000 1.045 74 A CA 0.134 52.181 52.037 0.018 0.000 0.672 74 A CB 0.821 19.791 19.000 -0.050 0.000 1.283 74 A HN 2.543 nan 8.150 nan 0.000 0.419 75 Y N -2.168 118.126 120.300 -0.009 0.000 2.598 75 Y HA 0.618 5.168 4.550 0.000 0.000 0.333 75 Y C -1.408 174.500 175.900 0.012 0.000 1.196 75 Y CA -1.055 57.046 58.100 0.001 0.000 1.145 75 Y CB 0.475 38.934 38.460 -0.001 0.000 1.349 75 Y HN 1.298 nan 8.280 nan 0.000 0.469 76 V N 2.631 122.630 119.914 0.142 0.000 2.630 76 V HA 0.614 4.734 4.120 0.000 0.000 0.305 76 V C -1.114 175.082 176.094 0.169 0.000 1.046 76 V CA -0.168 62.185 62.300 0.087 0.000 0.934 76 V CB 1.638 33.486 31.823 0.042 0.000 1.003 76 V HN 0.899 nan 8.190 nan 0.000 0.451 77 D N 3.213 123.706 120.400 0.155 0.000 2.342 77 D HA 0.303 4.943 4.640 0.000 0.000 0.243 77 D C -0.772 175.522 176.300 -0.009 0.000 1.019 77 D CA -0.288 53.795 54.000 0.139 0.000 0.864 77 D CB 2.187 43.133 40.800 0.244 0.000 1.315 77 D HN 0.759 nan 8.370 nan 0.000 0.468 78 E N 1.046 121.210 120.200 -0.060 0.000 2.129 78 E HA 0.417 4.767 4.350 0.000 0.000 0.283 78 E C 0.199 176.622 176.600 -0.294 0.000 1.080 78 E CA -0.516 55.789 56.400 -0.158 0.000 0.867 78 E CB 0.525 30.167 29.700 -0.098 0.000 1.056 78 E HN 0.493 nan 8.360 nan 0.000 0.404 79 G N 4.873 113.342 108.800 -0.552 0.000 2.535 79 G HA2 0.259 4.219 3.960 0.000 0.000 0.282 79 G HA3 0.259 4.219 3.960 0.000 0.000 0.282 79 G C -2.087 172.594 174.900 -0.366 0.000 1.350 79 G CA -0.943 43.740 45.100 -0.695 0.000 1.039 79 G HN 0.500 nan 8.290 nan 0.000 0.509 80 P HA 0.332 nan 4.420 nan 0.000 0.273 80 P C -0.665 176.531 177.300 -0.175 0.000 1.258 80 P CA 0.093 63.073 63.100 -0.200 0.000 0.802 80 P CB 0.571 32.161 31.700 -0.182 0.000 1.040 81 A N 0.235 122.986 122.820 -0.114 0.000 2.374 81 A HA 0.514 4.834 4.320 0.000 0.000 0.305 81 A C -0.983 176.565 177.584 -0.061 0.000 1.053 81 A CA -0.597 51.386 52.037 -0.090 0.000 0.726 81 A CB 0.597 19.551 19.000 -0.075 0.000 1.229 81 A HN 0.308 nan 8.150 nan 0.000 0.431 82 L N 2.940 124.131 121.223 -0.052 0.000 2.401 82 L HA 0.223 4.563 4.340 0.000 0.000 0.283 82 L C 0.454 177.309 176.870 -0.025 0.000 1.151 82 L CA 0.591 55.413 54.840 -0.031 0.000 0.942 82 L CB -0.201 41.845 42.059 -0.022 0.000 1.283 82 L HN 0.569 nan 8.230 nan 0.000 0.442 83 K N 4.308 124.695 120.400 -0.022 0.000 2.368 83 K HA 0.408 4.728 4.320 0.000 0.000 0.282 83 K C -0.083 176.510 176.600 -0.012 0.000 1.035 83 K CA -0.411 55.865 56.287 -0.018 0.000 0.973 83 K CB 0.848 33.339 32.500 -0.016 0.000 0.957 83 K HN 0.343 nan 8.250 nan 0.000 0.474 84 R N 1.167 121.661 120.500 -0.011 0.000 2.837 84 R HA 0.312 4.652 4.340 0.000 0.000 0.271 84 R C -0.073 176.222 176.300 -0.007 0.000 0.993 84 R CA -0.874 55.221 56.100 -0.008 0.000 0.931 84 R CB 1.484 31.780 30.300 -0.008 0.000 1.206 84 R HN 0.539 nan 8.270 nan 0.000 0.474 85 V N -0.299 119.611 119.914 -0.005 0.000 3.489 85 V HA 0.610 4.730 4.120 0.000 0.000 0.297 85 V C -0.319 175.772 176.094 -0.005 0.000 1.071 85 V CA -0.549 61.748 62.300 -0.005 0.000 1.074 85 V CB 0.817 32.638 31.823 -0.003 0.000 1.188 85 V HN 0.603 nan 8.190 nan 0.000 0.458 86 L N 1.082 122.302 121.223 -0.004 0.000 2.849 86 L HA 0.594 4.934 4.340 0.000 0.000 0.256 86 L C -2.951 173.917 176.870 -0.003 0.000 0.951 86 L CA -1.101 53.736 54.840 -0.004 0.000 1.003 86 L CB 1.394 43.450 42.059 -0.005 0.000 1.408 86 L HN 0.609 nan 8.230 nan 0.000 0.463 87 P HA 0.341 nan 4.420 nan 0.000 0.261 87 P C -0.905 176.394 177.300 -0.002 0.000 1.203 87 P CA 0.096 63.195 63.100 -0.002 0.000 0.767 87 P CB 0.538 32.237 31.700 -0.002 0.000 0.785 88 R N 2.951 123.450 120.500 -0.002 0.000 2.873 88 R HA 0.756 5.096 4.340 0.000 0.000 0.264 88 R C -0.478 175.821 176.300 -0.002 0.000 1.026 88 R CA -1.083 55.015 56.100 -0.002 0.000 1.002 88 R CB 0.978 31.277 30.300 -0.003 0.000 1.174 88 R HN 0.439 nan 8.270 nan 0.000 0.488 89 A N 1.741 124.560 122.820 -0.002 0.000 2.555 89 A HA 0.156 4.476 4.320 0.000 0.000 0.233 89 A C -0.069 177.514 177.584 -0.002 0.000 1.060 89 A CA 0.605 52.641 52.037 -0.002 0.000 0.759 89 A CB -0.106 18.893 19.000 -0.001 0.000 0.995 89 A HN 0.876 nan 8.150 nan 0.000 0.506 90 R N 0.438 120.937 120.500 -0.001 0.000 3.953 90 R HA -0.259 4.081 4.340 0.000 0.000 0.340 90 R C 1.139 177.438 176.300 -0.001 0.000 1.195 90 R CA 1.190 57.289 56.100 -0.001 0.000 0.929 90 R CB -2.174 28.125 30.300 -0.001 0.000 1.402 90 R HN 2.494 nan 8.270 nan 0.000 0.540 91 G N 0.148 108.947 108.800 -0.001 0.000 2.176 91 G HA2 -0.358 3.602 3.960 0.000 0.000 0.253 91 G HA3 -0.358 3.602 3.960 0.000 0.000 0.253 91 G C 0.120 175.019 174.900 -0.002 0.000 0.979 91 G CA 0.313 45.412 45.100 -0.002 0.000 0.641 91 G HN 0.378 nan 8.290 nan 0.000 0.530 92 R N 0.401 120.900 120.500 -0.002 0.000 2.570 92 R HA 0.473 4.813 4.340 0.000 0.000 0.277 92 R C 0.445 176.743 176.300 -0.003 0.000 1.039 92 R CA 0.709 56.808 56.100 -0.002 0.000 1.065 92 R CB 0.689 30.988 30.300 -0.003 0.000 0.964 92 R HN 0.633 nan 8.270 nan 0.000 0.428 93 A N 3.797 126.616 122.820 -0.003 0.000 2.399 93 A HA 0.215 4.535 4.320 0.000 0.000 0.327 93 A C -1.076 176.506 177.584 -0.004 0.000 1.367 93 A CA -0.969 51.066 52.037 -0.003 0.000 0.842 93 A CB 0.386 19.384 19.000 -0.003 0.000 1.142 93 A HN 0.594 nan 8.150 nan 0.000 0.495 94 D N 2.662 123.060 120.400 -0.005 0.000 2.225 94 D HA 0.367 5.006 4.640 0.000 0.000 0.248 94 D C 0.606 176.902 176.300 -0.007 0.000 1.096 94 D CA 0.061 54.057 54.000 -0.006 0.000 0.863 94 D CB 1.555 42.352 40.800 -0.006 0.000 1.156 94 D HN 0.646 nan 8.370 nan 0.000 0.450 95 I N -0.969 119.597 120.570 -0.008 0.000 2.441 95 I HA 0.393 4.563 4.170 0.000 0.000 0.287 95 I C -0.267 175.843 176.117 -0.011 0.000 1.049 95 I CA -0.656 60.638 61.300 -0.009 0.000 1.381 95 I CB 0.667 38.661 38.000 -0.010 0.000 1.409 95 I HN 0.099 nan 8.210 nan 0.000 0.523 96 I N 5.680 126.243 120.570 -0.012 0.000 2.498 96 I HA 0.364 4.534 4.170 0.000 0.000 0.301 96 I C -0.254 175.852 176.117 -0.018 0.000 0.984 96 I CA -0.448 60.844 61.300 -0.014 0.000 1.204 96 I CB 1.386 39.379 38.000 -0.012 0.000 1.362 96 I HN 0.605 nan 8.210 nan 0.000 0.471 97 K N 6.366 126.753 120.400 -0.023 0.000 2.478 97 K HA 0.322 4.642 4.320 0.000 0.000 0.236 97 K C -0.793 175.786 176.600 -0.036 0.000 1.021 97 K CA -0.467 55.802 56.287 -0.030 0.000 1.010 97 K CB 0.570 33.050 32.500 -0.032 0.000 1.331 97 K HN 0.413 nan 8.250 nan 0.000 0.470 98 K N 4.031 124.410 120.400 -0.035 0.000 2.167 98 K HA 0.112 4.432 4.320 0.000 0.000 0.275 98 K C 0.033 176.597 176.600 -0.059 0.000 1.103 98 K CA -0.000 56.262 56.287 -0.042 0.000 0.963 98 K CB 0.487 32.968 32.500 -0.032 0.000 1.243 98 K HN 0.298 nan 8.250 nan 0.000 0.407 99 R N 0.550 121.007 120.500 -0.071 0.000 2.738 99 R HA 0.171 4.511 4.340 0.000 0.000 0.275 99 R C 0.659 176.886 176.300 -0.122 0.000 1.121 99 R CA -0.066 55.976 56.100 -0.097 0.000 1.207 99 R CB 0.491 30.735 30.300 -0.093 0.000 1.141 99 R HN 0.325 nan 8.270 nan 0.000 0.571 100 T N -0.911 113.543 114.554 -0.166 0.000 2.901 100 T HA 0.445 4.795 4.350 0.000 0.000 0.293 100 T C -0.787 173.775 174.700 -0.229 0.000 1.084 100 T CA -0.555 61.429 62.100 -0.194 0.000 1.008 100 T CB 1.587 70.318 68.868 -0.228 0.000 1.170 100 T HN 0.510 nan 8.240 nan 0.000 0.509 101 S N 0.327 115.911 115.700 -0.192 0.000 2.726 101 S HA 0.558 5.028 4.470 0.000 0.000 0.308 101 S C -0.954 173.629 174.600 -0.027 0.000 1.115 101 S CA -0.680 57.436 58.200 -0.141 0.000 0.965 101 S CB 1.025 64.164 63.200 -0.103 0.000 1.145 101 S HN 0.808 nan 8.310 nan 0.000 0.532 102 H N 0.172 119.214 119.070 -0.046 0.000 2.695 102 H HA 0.284 4.840 4.556 0.000 0.000 0.222 102 H C -1.138 174.160 175.328 -0.050 0.000 1.412 102 H CA -0.553 55.479 56.048 -0.026 0.000 1.347 102 H CB 0.121 29.877 29.762 -0.010 0.000 1.858 102 H HN 0.283 nan 8.280 nan 0.000 0.519 103 I N 2.048 122.650 120.570 0.054 0.000 2.741 103 I HA -0.063 4.107 4.170 0.000 0.000 0.288 103 I C 0.685 176.722 176.117 -0.133 0.000 1.192 103 I CA 1.070 62.349 61.300 -0.037 0.000 1.426 103 I CB 0.497 38.495 38.000 -0.005 0.000 1.367 103 I HN 0.283 nan 8.210 nan 0.000 0.563 104 T N 5.978 120.347 114.554 -0.309 0.000 2.824 104 T HA 0.670 5.020 4.350 0.000 0.000 0.282 104 T C -0.546 173.922 174.700 -0.388 0.000 0.993 104 T CA -0.558 61.279 62.100 -0.438 0.000 0.967 104 T CB 1.501 69.860 68.868 -0.848 0.000 0.960 104 T HN 0.221 nan 8.240 nan 0.000 0.441 105 V N 5.023 124.792 119.914 -0.242 0.000 2.525 105 V HA 0.548 4.668 4.120 0.000 0.000 0.299 105 V C -0.298 175.708 176.094 -0.146 0.000 1.034 105 V CA -1.002 61.195 62.300 -0.172 0.000 0.863 105 V CB 1.428 33.180 31.823 -0.119 0.000 0.999 105 V HN 0.898 nan 8.190 nan 0.000 0.423 106 I N 2.990 123.479 120.570 -0.134 0.000 2.382 106 I HA 0.688 4.858 4.170 0.000 0.000 0.286 106 I C -0.866 175.153 176.117 -0.163 0.000 1.002 106 I CA -0.543 60.681 61.300 -0.126 0.000 1.135 106 I CB 1.419 39.366 38.000 -0.088 0.000 1.288 106 I HN 0.301 nan 8.210 nan 0.000 0.448 107 L N 5.657 126.786 121.223 -0.156 0.000 2.642 107 L HA 0.937 5.277 4.340 0.000 0.000 0.229 107 L C 0.789 177.552 176.870 -0.179 0.000 1.179 107 L CA -0.026 54.707 54.840 -0.178 0.000 0.834 107 L CB 0.998 42.999 42.059 -0.097 0.000 1.515 107 L HN 0.942 nan 8.230 nan 0.000 0.512 108 G N -1.221 107.514 108.800 -0.108 0.000 2.556 108 G HA2 0.369 4.329 3.960 0.000 0.000 0.294 108 G HA3 0.369 4.329 3.960 0.000 0.000 0.294 108 G C -1.551 173.508 174.900 0.264 0.000 1.516 108 G CA -0.712 44.411 45.100 0.039 0.000 0.824 108 G HN 0.245 nan 8.290 nan 0.000 0.535 109 E N 0.701 121.018 120.200 0.195 0.000 2.392 109 E HA 0.150 4.500 4.350 0.000 0.000 0.264 109 E C 0.697 177.401 176.600 0.173 0.000 1.024 109 E CA -0.277 56.217 56.400 0.157 0.000 0.903 109 E CB 2.172 31.920 29.700 0.080 0.000 0.963 109 E HN 0.478 nan 8.360 nan 0.000 0.432 110 K N 2.697 123.130 120.400 0.055 0.000 2.011 110 K HA -0.066 4.254 4.320 0.000 0.000 0.216 110 K C 1.227 177.844 176.600 0.028 0.000 1.026 110 K CA 1.300 57.539 56.287 -0.079 0.000 0.987 110 K CB -0.103 32.390 32.500 -0.012 0.000 0.907 110 K HN 0.747 nan 8.250 nan 0.000 0.448 111 H N -3.042 115.976 119.070 -0.088 0.000 4.163 111 H HA 0.664 5.220 4.556 0.000 0.000 0.404 111 H C -0.078 175.232 175.328 -0.031 0.000 1.538 111 H CA -0.490 55.524 56.048 -0.058 0.000 1.059 111 H CB 0.480 30.199 29.762 -0.071 0.000 1.175 111 H HN 0.447 nan 8.280 nan 0.000 0.763 112 G N 0.000 108.707 108.800 -0.155 0.000 5.446 112 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 112 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 112 G CA 0.000 45.000 45.100 -0.167 0.000 0.502 112 G HN 0.000 nan 8.290 nan 0.000 0.925