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 2vhm_1_S DATA FIRST_RESID 1 DATA SEQUENCE METIAKHRHA RSSAQKVRLV ADLIRGKKVS QALDILTYTN KKAAVLVKKV DATA SEQUENCE LESAIANAEH NDGADIDDLK VTKIFVDEGP SMKRIMPRAK GRADRILKRT DATA SEQUENCE SHITVVVSDR 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 0.000 176.307 176.300 0.011 0.000 1.140 1 M CA 0.000 55.306 55.300 0.011 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 E N 2.441 122.646 120.200 0.010 0.000 2.467 2 E HA 0.090 4.440 4.350 -0.000 0.000 0.321 2 E C -0.500 176.109 176.600 0.015 0.000 1.388 2 E CA 0.627 57.033 56.400 0.010 0.000 1.508 2 E CB -0.476 29.227 29.700 0.006 0.000 1.250 2 E HN 0.729 nan 8.360 nan 0.000 0.500 3 T N 0.755 115.320 114.554 0.017 0.000 0.551 3 T HA -0.221 4.129 4.350 -0.000 0.000 0.772 3 T C 0.095 174.809 174.700 0.023 0.000 0.992 3 T CA 0.501 62.613 62.100 0.020 0.000 4.070 3 T CB -0.424 68.456 68.868 0.019 0.000 2.299 3 T HN 0.343 nan 8.240 nan 0.000 0.397 4 I N 2.829 123.413 120.570 0.024 0.000 3.170 4 I HA 0.805 4.975 4.170 -0.000 0.000 0.312 4 I C 0.309 176.437 176.117 0.018 0.000 1.085 4 I CA -1.165 60.155 61.300 0.032 0.000 0.999 4 I CB 2.224 40.250 38.000 0.043 0.000 1.233 4 I HN 0.861 nan 8.210 nan 0.000 0.467 5 A N 2.843 125.675 122.820 0.019 0.000 2.599 5 A HA 0.334 4.654 4.320 -0.000 0.000 0.300 5 A C -0.604 176.979 177.584 -0.002 0.000 1.151 5 A CA -0.865 51.169 52.037 -0.004 0.000 0.883 5 A CB 0.387 19.378 19.000 -0.015 0.000 1.480 5 A HN 0.599 nan 8.150 nan 0.000 0.401 6 K N 1.192 121.586 120.400 -0.009 0.000 2.155 6 K HA 0.475 4.795 4.320 -0.000 0.000 0.237 6 K C 0.235 176.834 176.600 -0.000 0.000 1.040 6 K CA -0.288 56.001 56.287 0.003 0.000 0.912 6 K CB 0.898 33.387 32.500 -0.018 0.000 1.137 6 K HN 0.687 nan 8.250 nan 0.000 0.498 7 H N -0.153 118.907 119.070 -0.017 0.000 3.451 7 H HA 0.301 4.857 4.556 -0.000 0.000 0.250 7 H C -0.531 174.786 175.328 -0.018 0.000 1.398 7 H CA -0.004 56.039 56.048 -0.007 0.000 1.896 7 H CB 0.749 30.522 29.762 0.018 0.000 1.575 7 H HN 0.371 nan 8.280 nan 0.000 0.539 8 R N 0.357 121.069 120.500 0.352 0.000 5.520 8 R HA -0.072 4.268 4.340 -0.000 0.000 0.323 8 R C -1.062 175.368 176.300 0.217 0.000 0.811 8 R CA 0.528 56.797 56.100 0.281 0.000 1.402 8 R CB -1.771 28.457 30.300 -0.120 0.000 1.584 8 R HN 0.991 nan 8.270 nan 0.000 0.702 9 H N 0.205 119.389 119.070 0.189 0.000 1.562 9 H HA -0.389 4.167 4.556 -0.000 0.000 0.090 9 H C 1.331 176.534 175.328 -0.208 0.000 0.613 9 H CA 2.836 58.836 56.048 -0.081 0.000 1.889 9 H CB -1.639 28.122 29.762 -0.001 0.000 2.240 9 H HN 1.431 nan 8.280 nan 0.000 0.959 10 A N 1.036 123.821 122.820 -0.058 0.000 4.320 10 A HA -0.315 4.005 4.320 -0.000 0.000 0.253 10 A C 1.064 178.553 177.584 -0.158 0.000 0.699 10 A CA 3.380 55.223 52.037 -0.323 0.000 1.188 10 A CB -1.877 16.468 19.000 -1.092 0.000 1.126 10 A HN 1.883 nan 8.150 nan 0.000 0.699 11 R N -2.023 118.407 120.500 -0.116 0.000 1.955 11 R HA 0.151 4.491 4.340 -0.000 0.000 0.380 11 R C -0.368 175.879 176.300 -0.089 0.000 1.164 11 R CA 2.120 58.169 56.100 -0.085 0.000 0.888 11 R CB -1.831 28.441 30.300 -0.046 0.000 2.758 11 R HN 2.081 nan 8.270 nan 0.000 0.488 12 S N 2.813 118.458 115.700 -0.092 0.000 4.260 12 S HA 0.272 4.742 4.470 -0.000 0.000 0.073 12 S C -0.626 173.931 174.600 -0.071 0.000 0.861 12 S CA 1.093 59.250 58.200 -0.071 0.000 0.846 12 S CB -1.228 61.935 63.200 -0.063 0.000 0.866 12 S HN 2.286 nan 8.310 nan 0.000 0.753 13 S N 0.520 116.174 115.700 -0.075 0.000 3.568 13 S HA 0.015 4.485 4.470 -0.000 0.000 0.835 13 S C 1.241 175.803 174.600 -0.063 0.000 1.288 13 S CA 0.904 59.065 58.200 -0.065 0.000 0.971 13 S CB -1.034 62.139 63.200 -0.045 0.000 0.503 13 S HN 2.072 nan 8.310 nan 0.000 0.380 14 A N 3.609 126.396 122.820 -0.055 0.000 1.831 14 A HA 0.001 4.321 4.320 -0.000 0.000 0.213 14 A C 2.142 179.710 177.584 -0.025 0.000 1.223 14 A CA 1.533 53.544 52.037 -0.044 0.000 0.604 14 A CB -1.169 17.809 19.000 -0.038 0.000 0.878 14 A HN 1.268 nan 8.150 nan 0.000 0.450 15 Q N -0.174 119.615 119.800 -0.019 0.000 2.135 15 Q HA -0.187 4.153 4.340 -0.000 0.000 0.204 15 Q C 1.814 177.809 176.000 -0.009 0.000 0.981 15 Q CA 1.660 57.458 55.803 -0.009 0.000 0.856 15 Q CB -0.450 28.284 28.738 -0.007 0.000 0.902 15 Q HN 0.586 nan 8.270 nan 0.000 0.425 16 K N 0.644 121.035 120.400 -0.016 0.000 2.103 16 K HA -0.136 4.184 4.320 -0.000 0.000 0.207 16 K C 2.114 178.708 176.600 -0.010 0.000 1.048 16 K CA 1.929 58.208 56.287 -0.013 0.000 0.930 16 K CB -0.030 32.458 32.500 -0.020 0.000 0.716 16 K HN 0.393 nan 8.250 nan 0.000 0.444 17 V N -2.644 117.262 119.914 -0.013 0.000 3.621 17 V HA 0.178 4.298 4.120 -0.000 0.000 0.263 17 V C 1.884 177.980 176.094 0.004 0.000 1.272 17 V CA 0.020 62.315 62.300 -0.007 0.000 1.080 17 V CB 0.261 32.072 31.823 -0.020 0.000 0.816 17 V HN 0.043 nan 8.190 nan 0.000 0.451 18 R N 0.900 121.403 120.500 0.005 0.000 2.127 18 R HA 0.011 4.351 4.340 -0.000 0.000 0.238 18 R C 1.761 178.075 176.300 0.022 0.000 1.134 18 R CA 1.590 57.702 56.100 0.020 0.000 0.975 18 R CB -0.851 29.461 30.300 0.019 0.000 0.865 18 R HN 0.636 nan 8.270 nan 0.000 0.447 19 L N -0.523 120.709 121.223 0.015 0.000 1.892 19 L HA -0.253 4.087 4.340 -0.000 0.000 0.233 19 L C 2.430 179.312 176.870 0.020 0.000 1.090 19 L CA 1.831 56.681 54.840 0.016 0.000 0.821 19 L CB -1.292 40.773 42.059 0.011 0.000 0.896 19 L HN 0.090 nan 8.230 nan 0.000 0.428 20 V N 0.675 120.600 119.914 0.018 0.000 2.282 20 V HA -0.437 3.683 4.120 -0.000 0.000 0.253 20 V C 1.726 177.835 176.094 0.026 0.000 1.048 20 V CA 2.300 64.612 62.300 0.021 0.000 1.095 20 V CB -0.855 30.979 31.823 0.019 0.000 0.742 20 V HN 0.596 nan 8.190 nan 0.000 0.483 21 A N -0.567 122.270 122.820 0.029 0.000 2.558 21 A HA 0.077 4.397 4.320 -0.000 0.000 0.235 21 A C 1.068 178.678 177.584 0.043 0.000 1.677 21 A CA 1.095 53.155 52.037 0.038 0.000 1.531 21 A CB -0.931 18.098 19.000 0.048 0.000 0.841 21 A HN 0.837 nan 8.150 nan 0.000 0.631 22 D N -1.046 119.374 120.400 0.034 0.000 2.473 22 D HA 0.125 4.765 4.640 -0.000 0.000 0.242 22 D C 1.869 178.186 176.300 0.027 0.000 1.106 22 D CA 0.159 54.178 54.000 0.032 0.000 0.854 22 D CB 0.154 40.971 40.800 0.029 0.000 1.192 22 D HN 0.426 nan 8.370 nan 0.000 0.503 23 L N 1.347 122.585 121.223 0.025 0.000 2.027 23 L HA 0.053 4.393 4.340 -0.000 0.000 0.206 23 L C 1.316 178.199 176.870 0.021 0.000 1.074 23 L CA 0.707 55.560 54.840 0.023 0.000 0.745 23 L CB -0.680 41.394 42.059 0.024 0.000 0.898 23 L HN 0.055 nan 8.230 nan 0.000 0.433 24 I N -0.506 120.078 120.570 0.023 0.000 2.575 24 I HA 0.399 4.569 4.170 -0.000 0.000 0.285 24 I C 0.177 176.310 176.117 0.027 0.000 1.085 24 I CA -0.459 60.854 61.300 0.023 0.000 1.403 24 I CB 1.039 39.053 38.000 0.024 0.000 1.409 24 I HN 0.265 nan 8.210 nan 0.000 0.557 25 R N 3.927 124.440 120.500 0.022 0.000 8.450 25 R HA 0.245 4.585 4.340 -0.000 0.000 0.243 25 R C -0.052 176.255 176.300 0.013 0.000 0.828 25 R CA 0.530 56.642 56.100 0.020 0.000 2.048 25 R CB -1.050 29.265 30.300 0.024 0.000 1.134 25 R HN 1.824 nan 8.270 nan 0.000 1.004 26 G N 3.420 112.225 108.800 0.009 0.000 2.866 26 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.274 26 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.274 26 G C 0.071 174.974 174.900 0.005 0.000 1.413 26 G CA 0.403 45.507 45.100 0.005 0.000 0.997 26 G HN 0.733 nan 8.290 nan 0.000 0.559 27 K N 0.988 121.391 120.400 0.006 0.000 2.151 27 K HA 0.435 4.755 4.320 -0.000 0.000 0.205 27 K C 1.418 178.021 176.600 0.004 0.000 0.952 27 K CA 1.364 57.654 56.287 0.005 0.000 0.993 27 K CB -0.266 32.238 32.500 0.006 0.000 1.164 27 K HN 0.942 nan 8.250 nan 0.000 0.638 28 K N -2.922 117.480 120.400 0.003 0.000 4.783 28 K HA -0.204 4.116 4.320 -0.000 0.000 0.691 28 K C 1.009 177.609 176.600 -0.001 0.000 1.823 28 K CA 0.620 56.908 56.287 0.002 0.000 1.186 28 K CB -1.612 30.891 32.500 0.006 0.000 2.044 28 K HN 0.258 nan 8.250 nan 0.000 0.324 29 V N -1.558 118.355 119.914 -0.001 0.000 0.484 29 V HA -0.426 3.694 4.120 -0.000 0.000 0.092 29 V C 1.928 178.017 176.094 -0.009 0.000 2.409 29 V CA 3.144 65.442 62.300 -0.004 0.000 3.648 29 V CB -1.458 30.364 31.823 -0.001 0.000 0.935 29 V HN 0.721 nan 8.190 nan 0.000 0.977 30 S N -1.638 114.056 115.700 -0.010 0.000 2.427 30 S HA -0.028 4.442 4.470 -0.000 0.000 0.224 30 S C 1.427 176.015 174.600 -0.021 0.000 1.047 30 S CA 0.905 59.096 58.200 -0.014 0.000 0.953 30 S CB -0.086 63.109 63.200 -0.009 0.000 0.824 30 S HN 0.728 nan 8.310 nan 0.000 0.502 31 Q N 1.562 121.352 119.800 -0.016 0.000 2.515 31 Q HA 0.203 4.543 4.340 -0.000 0.000 0.212 31 Q C 2.029 178.014 176.000 -0.026 0.000 0.970 31 Q CA 0.615 56.407 55.803 -0.018 0.000 0.941 31 Q CB -0.618 28.117 28.738 -0.006 0.000 0.998 31 Q HN 0.534 nan 8.270 nan 0.000 0.518 32 A N 1.876 124.682 122.820 -0.023 0.000 1.849 32 A HA -0.229 4.091 4.320 -0.000 0.000 0.216 32 A C 2.129 179.689 177.584 -0.040 0.000 1.225 32 A CA 1.496 53.520 52.037 -0.022 0.000 0.653 32 A CB -1.051 17.938 19.000 -0.019 0.000 0.844 32 A HN 0.332 nan 8.150 nan 0.000 0.453 33 L N -0.565 120.624 121.223 -0.056 0.000 1.965 33 L HA -0.321 4.019 4.340 -0.000 0.000 0.226 33 L C 2.455 179.240 176.870 -0.141 0.000 1.083 33 L CA 2.049 56.835 54.840 -0.090 0.000 0.790 33 L CB -1.312 40.688 42.059 -0.098 0.000 0.898 33 L HN 0.478 nan 8.230 nan 0.000 0.439 34 D N 0.049 120.355 120.400 -0.157 0.000 2.157 34 D HA -0.273 4.366 4.640 -0.000 0.000 0.191 34 D C 1.924 178.093 176.300 -0.218 0.000 1.004 34 D CA 1.881 55.733 54.000 -0.248 0.000 0.854 34 D CB -0.222 40.499 40.800 -0.133 0.000 0.936 34 D HN 0.416 nan 8.370 nan 0.000 0.446 35 I N 0.129 120.649 120.570 -0.083 0.000 3.735 35 I HA -0.095 4.075 4.170 -0.000 0.000 0.310 35 I C 0.904 177.017 176.117 -0.006 0.000 1.270 35 I CA 0.142 61.435 61.300 -0.012 0.000 1.207 35 I CB 0.195 38.200 38.000 0.009 0.000 1.013 35 I HN -0.114 nan 8.210 nan 0.000 0.452 36 L N -0.495 120.702 121.223 -0.044 0.000 2.515 36 L HA 0.087 4.427 4.340 -0.000 0.000 0.202 36 L C 2.325 179.176 176.870 -0.031 0.000 1.056 36 L CA 1.317 56.145 54.840 -0.020 0.000 0.847 36 L CB -1.047 40.998 42.059 -0.023 0.000 1.131 36 L HN 0.030 nan 8.230 nan 0.000 0.484 37 T N -1.384 113.096 114.554 -0.123 0.000 2.918 37 T HA -0.211 4.139 4.350 -0.000 0.000 0.271 37 T C 1.501 176.183 174.700 -0.031 0.000 1.104 37 T CA 1.718 63.726 62.100 -0.153 0.000 1.114 37 T CB -0.051 68.630 68.868 -0.312 0.000 0.855 37 T HN 0.168 nan 8.240 nan 0.000 0.518 38 Y N 0.304 120.607 120.300 0.006 0.000 2.506 38 Y HA 0.383 4.933 4.550 -0.000 0.000 0.287 38 Y C 1.719 177.622 175.900 0.006 0.000 1.147 38 Y CA -0.403 57.700 58.100 0.006 0.000 1.241 38 Y CB -0.811 37.652 38.460 0.005 0.000 1.279 38 Y HN 0.022 nan 8.280 nan 0.000 0.527 39 T N 2.329 116.985 114.554 0.170 0.000 2.793 39 T HA 0.055 4.405 4.350 -0.000 0.000 0.289 39 T C 0.052 174.793 174.700 0.069 0.000 0.956 39 T CA 0.013 62.171 62.100 0.097 0.000 1.177 39 T CB -0.530 68.378 68.868 0.067 0.000 0.897 39 T HN 0.197 nan 8.240 nan 0.000 0.533 40 N N 3.657 122.390 118.700 0.055 0.000 2.408 40 N HA 0.610 5.350 4.740 -0.000 0.000 0.260 40 N C -0.141 175.387 175.510 0.030 0.000 1.242 40 N CA -0.229 52.847 53.050 0.043 0.000 0.959 40 N CB 0.629 39.136 38.487 0.034 0.000 1.201 40 N HN 0.902 nan 8.380 nan 0.000 0.511 41 K N -1.511 118.904 120.400 0.025 0.000 9.391 41 K HA -0.156 4.164 4.320 -0.000 0.000 0.979 41 K C -0.492 176.118 176.600 0.017 0.000 1.543 41 K CA -0.160 56.137 56.287 0.017 0.000 0.876 41 K CB -0.726 31.782 32.500 0.013 0.000 1.409 41 K HN 0.398 nan 8.250 nan 0.000 0.461 42 K N -0.179 120.227 120.400 0.011 0.000 2.273 42 K HA 0.265 4.585 4.320 -0.000 0.000 0.206 42 K C 2.105 178.710 176.600 0.007 0.000 1.072 42 K CA 0.744 57.036 56.287 0.009 0.000 0.953 42 K CB 0.109 32.611 32.500 0.003 0.000 1.043 42 K HN 0.576 nan 8.250 nan 0.000 0.477 43 A N 1.525 124.346 122.820 0.002 0.000 1.971 43 A HA -0.163 4.157 4.320 -0.000 0.000 0.222 43 A C 1.853 179.443 177.584 0.009 0.000 1.182 43 A CA 2.071 54.108 52.037 -0.001 0.000 0.649 43 A CB -0.843 18.156 19.000 -0.003 0.000 0.818 43 A HN 0.467 nan 8.150 nan 0.000 0.458 44 A N -0.803 122.026 122.820 0.015 0.000 2.840 44 A HA 0.498 4.818 4.320 -0.000 0.000 0.269 44 A C 0.819 178.415 177.584 0.021 0.000 1.439 44 A CA 0.542 52.590 52.037 0.019 0.000 1.083 44 A CB -0.348 18.665 19.000 0.022 0.000 1.019 44 A HN 0.610 nan 8.150 nan 0.000 0.607 45 V N -1.866 118.061 119.914 0.023 0.000 3.264 45 V HA 0.087 4.207 4.120 -0.000 0.000 0.262 45 V C 1.230 177.348 176.094 0.040 0.000 1.616 45 V CA 0.176 62.491 62.300 0.026 0.000 1.033 45 V CB -0.324 31.514 31.823 0.024 0.000 0.865 45 V HN 0.523 nan 8.190 nan 0.000 0.420 46 L N 1.711 122.962 121.223 0.047 0.000 2.682 46 L HA 0.124 4.464 4.340 -0.000 0.000 0.240 46 L C 1.637 178.565 176.870 0.097 0.000 1.178 46 L CA 0.658 55.550 54.840 0.087 0.000 0.970 46 L CB 0.009 42.091 42.059 0.039 0.000 1.179 46 L HN 0.477 nan 8.230 nan 0.000 0.435 47 V N -4.407 115.543 119.914 0.059 0.000 3.359 47 V HA 0.100 4.220 4.120 -0.000 0.000 0.245 47 V C 1.458 177.571 176.094 0.032 0.000 1.247 47 V CA -0.072 62.258 62.300 0.051 0.000 1.145 47 V CB -0.033 31.812 31.823 0.037 0.000 0.906 47 V HN 0.213 nan 8.190 nan 0.000 0.464 48 K N 1.066 121.479 120.400 0.022 0.000 3.277 48 K HA 0.285 4.605 4.320 -0.000 0.000 0.280 48 K C 0.827 177.429 176.600 0.002 0.000 1.182 48 K CA 0.147 56.437 56.287 0.005 0.000 1.219 48 K CB -0.273 32.223 32.500 -0.006 0.000 1.373 48 K HN 0.488 nan 8.250 nan 0.000 0.392 49 K N -0.910 119.493 120.400 0.004 0.000 2.552 49 K HA -0.022 4.298 4.320 -0.000 0.000 0.196 49 K C 0.908 177.489 176.600 -0.033 0.000 1.785 49 K CA 0.393 56.670 56.287 -0.017 0.000 1.076 49 K CB 0.815 33.304 32.500 -0.018 0.000 1.559 49 K HN 0.179 nan 8.250 nan 0.000 0.591 50 V N 0.116 120.023 119.914 -0.012 0.000 3.623 50 V HA 0.107 4.227 4.120 -0.000 0.000 0.271 50 V C 1.293 177.386 176.094 -0.003 0.000 1.248 50 V CA 0.655 62.946 62.300 -0.014 0.000 1.156 50 V CB -0.079 31.762 31.823 0.029 0.000 0.870 50 V HN 0.164 nan 8.190 nan 0.000 0.453 51 L N -0.087 121.134 121.223 -0.003 0.000 2.316 51 L HA 0.272 4.612 4.340 -0.000 0.000 0.207 51 L C 2.461 179.322 176.870 -0.016 0.000 1.070 51 L CA 1.406 56.244 54.840 -0.003 0.000 0.820 51 L CB -0.185 41.873 42.059 -0.001 0.000 0.992 51 L HN 0.378 nan 8.230 nan 0.000 0.466 52 E N -0.720 119.466 120.200 -0.023 0.000 2.204 52 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 52 E C 2.167 178.743 176.600 -0.041 0.000 0.989 52 E CA 1.097 57.478 56.400 -0.031 0.000 0.824 52 E CB 0.232 29.912 29.700 -0.033 0.000 0.756 52 E HN 0.280 nan 8.360 nan 0.000 0.477 53 S N 0.430 116.103 115.700 -0.044 0.000 2.335 53 S HA -0.090 4.380 4.470 -0.000 0.000 0.216 53 S C 1.890 176.466 174.600 -0.039 0.000 1.032 53 S CA 0.923 59.092 58.200 -0.053 0.000 1.000 53 S CB -0.165 62.998 63.200 -0.063 0.000 0.928 53 S HN 0.373 nan 8.310 nan 0.000 0.434 54 A N 0.039 122.845 122.820 -0.023 0.000 2.265 54 A HA 0.103 4.423 4.320 -0.000 0.000 0.203 54 A C 1.476 179.055 177.584 -0.008 0.000 1.285 54 A CA 0.708 52.741 52.037 -0.008 0.000 0.839 54 A CB -0.623 18.382 19.000 0.007 0.000 0.758 54 A HN 0.552 nan 8.150 nan 0.000 0.502 55 I N -2.496 118.063 120.570 -0.018 0.000 3.570 55 I HA 0.067 4.237 4.170 -0.000 0.000 0.270 55 I C 2.515 178.618 176.117 -0.023 0.000 1.162 55 I CA 0.759 62.049 61.300 -0.016 0.000 1.413 55 I CB -0.068 37.921 38.000 -0.017 0.000 1.437 55 I HN 0.215 nan 8.210 nan 0.000 0.457 56 A N 0.766 123.558 122.820 -0.046 0.000 2.070 56 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 56 A C 1.623 179.160 177.584 -0.077 0.000 1.159 56 A CA 1.801 53.792 52.037 -0.077 0.000 0.656 56 A CB -1.082 17.846 19.000 -0.121 0.000 0.800 56 A HN 0.564 nan 8.150 nan 0.000 0.453 57 N N -0.475 118.198 118.700 -0.045 0.000 2.521 57 N HA 0.167 4.907 4.740 -0.000 0.000 0.188 57 N C 0.966 176.491 175.510 0.026 0.000 1.146 57 N CA 0.425 53.469 53.050 -0.010 0.000 0.893 57 N CB 0.029 38.509 38.487 -0.012 0.000 0.975 57 N HN 0.486 nan 8.380 nan 0.000 0.451 58 A N 0.294 123.125 122.820 0.019 0.000 2.503 58 A HA 0.156 4.476 4.320 -0.000 0.000 0.263 58 A C 0.687 178.295 177.584 0.040 0.000 1.258 58 A CA -0.158 51.896 52.037 0.028 0.000 0.936 58 A CB 0.357 19.367 19.000 0.016 0.000 1.070 58 A HN 0.132 nan 8.150 nan 0.000 0.522 59 E N -0.809 119.426 120.200 0.058 0.000 3.385 59 E HA 0.324 4.674 4.350 -0.000 0.000 0.206 59 E C -0.190 176.560 176.600 0.250 0.000 0.997 59 E CA -0.102 56.355 56.400 0.096 0.000 1.278 59 E CB 0.220 29.955 29.700 0.059 0.000 1.165 59 E HN 0.614 nan 8.360 nan 0.000 0.452 60 H N -1.432 117.635 119.070 -0.007 0.000 5.007 60 H HA 0.012 4.568 4.556 -0.000 0.000 0.097 60 H C 1.253 176.577 175.328 -0.006 0.000 1.290 60 H CA 0.675 56.718 56.048 -0.007 0.000 0.819 60 H CB -0.423 29.333 29.762 -0.009 0.000 1.359 60 H HN 0.120 nan 8.280 nan 0.000 0.119 61 N N 0.977 119.755 118.700 0.130 0.000 2.091 61 N HA -0.146 4.594 4.740 -0.000 0.000 0.193 61 N C -0.314 175.215 175.510 0.032 0.000 1.021 61 N CA 2.061 55.143 53.050 0.053 0.000 0.862 61 N CB -0.004 38.513 38.487 0.050 0.000 1.018 61 N HN 0.308 nan 8.380 nan 0.000 0.429 62 D N -2.830 117.596 120.400 0.043 0.000 2.481 62 D HA 0.531 5.171 4.640 -0.000 0.000 0.244 62 D C 0.504 176.822 176.300 0.030 0.000 1.057 62 D CA -0.378 53.639 54.000 0.027 0.000 0.848 62 D CB 1.651 42.465 40.800 0.023 0.000 1.388 62 D HN 0.229 nan 8.370 nan 0.000 0.475 63 G N 1.236 110.047 108.800 0.018 0.000 3.088 63 G HA2 0.341 4.301 3.960 -0.000 0.000 0.212 63 G HA3 0.341 4.301 3.960 -0.000 0.000 0.212 63 G C 0.619 175.530 174.900 0.017 0.000 1.173 63 G CA 0.259 45.369 45.100 0.017 0.000 0.779 63 G HN 0.593 nan 8.290 nan 0.000 0.540 64 A N 0.930 123.761 122.820 0.017 0.000 2.406 64 A HA 0.496 4.816 4.320 -0.000 0.000 0.243 64 A C 0.164 177.756 177.584 0.013 0.000 1.082 64 A CA -0.049 51.995 52.037 0.013 0.000 0.786 64 A CB 0.338 19.344 19.000 0.011 0.000 1.029 64 A HN 0.379 nan 8.150 nan 0.000 0.495 65 D N -0.650 119.756 120.400 0.009 0.000 2.272 65 D HA 0.408 5.048 4.640 -0.000 0.000 0.247 65 D C -0.256 176.046 176.300 0.004 0.000 0.990 65 D CA -0.717 53.287 54.000 0.007 0.000 0.931 65 D CB 0.541 41.345 40.800 0.006 0.000 1.195 65 D HN 0.324 nan 8.370 nan 0.000 0.477 66 I N 1.103 121.674 120.570 0.002 0.000 2.397 66 I HA 0.140 4.310 4.170 -0.000 0.000 0.291 66 I C -0.355 175.760 176.117 -0.003 0.000 1.125 66 I CA 0.241 61.539 61.300 -0.002 0.000 1.961 66 I CB -1.006 36.991 38.000 -0.005 0.000 1.508 66 I HN 0.455 nan 8.210 nan 0.000 0.886 67 D N -1.186 119.213 120.400 -0.002 0.000 1.638 67 D HA -0.058 4.582 4.640 -0.000 0.000 0.722 67 D C 0.571 176.870 176.300 -0.001 0.000 0.662 67 D CA -0.263 53.735 54.000 -0.002 0.000 1.220 67 D CB -0.064 40.735 40.800 -0.002 0.000 1.303 67 D HN 0.039 nan 8.370 nan 0.000 0.452 68 D N 1.041 121.441 120.400 0.000 0.000 1.962 68 D HA 0.176 4.816 4.640 -0.000 0.000 0.273 68 D C 1.014 177.314 176.300 0.001 0.000 1.105 68 D CA 0.477 54.478 54.000 0.001 0.000 0.975 68 D CB 0.145 40.946 40.800 0.002 0.000 1.186 68 D HN 0.054 nan 8.370 nan 0.000 0.468 69 L N -1.267 119.957 121.223 0.002 0.000 0.596 69 L HA -0.276 4.064 4.340 -0.000 0.000 0.356 69 L C 0.860 177.732 176.870 0.003 0.000 0.994 69 L CA 0.906 55.748 54.840 0.003 0.000 1.223 69 L CB -1.186 40.875 42.059 0.003 0.000 0.044 69 L HN 0.703 nan 8.230 nan 0.000 0.093 70 K N -1.194 119.208 120.400 0.004 0.000 2.782 70 K HA 0.370 4.690 4.320 -0.000 0.000 0.193 70 K C -0.186 176.418 176.600 0.006 0.000 1.592 70 K CA 0.720 57.009 56.287 0.003 0.000 1.247 70 K CB 0.943 33.444 32.500 0.002 0.000 1.691 70 K HN 0.447 nan 8.250 nan 0.000 0.605 71 V N 1.976 121.896 119.914 0.009 0.000 6.629 71 V HA -0.202 3.918 4.120 -0.000 0.000 0.347 71 V C 0.555 176.656 176.094 0.012 0.000 0.444 71 V CA 1.221 63.530 62.300 0.015 0.000 0.717 71 V CB -2.382 29.451 31.823 0.017 0.000 0.354 71 V HN 0.570 nan 8.190 nan 0.000 0.961 72 T N -0.368 114.189 114.554 0.005 0.000 3.118 72 T HA 0.079 4.429 4.350 -0.000 0.000 0.260 72 T C 0.596 175.286 174.700 -0.018 0.000 1.139 72 T CA 1.464 63.560 62.100 -0.006 0.000 1.085 72 T CB -0.101 68.760 68.868 -0.012 0.000 0.934 72 T HN 0.564 nan 8.240 nan 0.000 0.518 73 K N 1.584 121.980 120.400 -0.007 0.000 2.571 73 K HA 0.405 4.725 4.320 -0.000 0.000 0.252 73 K C -1.078 175.559 176.600 0.061 0.000 0.956 73 K CA -0.579 55.691 56.287 -0.028 0.000 0.822 73 K CB 2.157 34.588 32.500 -0.115 0.000 1.286 73 K HN 0.383 nan 8.250 nan 0.000 0.439 74 I N -0.438 120.197 120.570 0.108 0.000 2.769 74 I HA 0.753 4.923 4.170 -0.000 0.000 0.298 74 I C -1.125 175.239 176.117 0.411 0.000 1.128 74 I CA -1.174 60.287 61.300 0.268 0.000 1.031 74 I CB 1.962 40.059 38.000 0.161 0.000 1.235 74 I HN 0.434 nan 8.210 nan 0.000 0.423 75 F N 2.939 122.906 119.950 0.027 0.000 2.672 75 F HA 0.713 5.240 4.527 -0.000 0.000 0.311 75 F C -1.430 174.393 175.800 0.038 0.000 1.113 75 F CA -1.821 56.196 58.000 0.028 0.000 0.996 75 F CB 0.611 39.627 39.000 0.027 0.000 1.286 75 F HN 0.410 nan 8.300 nan 0.000 0.441 76 V N 0.185 120.101 119.914 0.004 0.000 2.384 76 V HA 0.690 4.810 4.120 -0.000 0.000 0.287 76 V C -0.874 175.164 176.094 -0.093 0.000 1.020 76 V CA -0.356 61.884 62.300 -0.100 0.000 0.850 76 V CB 1.207 33.007 31.823 -0.039 0.000 0.987 76 V HN 0.753 nan 8.190 nan 0.000 0.436 77 D N 2.654 122.963 120.400 -0.151 0.000 2.326 77 D HA 0.372 5.012 4.640 -0.000 0.000 0.251 77 D C -0.155 176.097 176.300 -0.080 0.000 1.023 77 D CA -0.497 53.457 54.000 -0.078 0.000 0.966 77 D CB 1.880 42.637 40.800 -0.072 0.000 1.156 77 D HN 0.696 nan 8.370 nan 0.000 0.494 78 E N 0.277 120.441 120.200 -0.059 0.000 2.070 78 E HA 0.374 4.724 4.350 -0.000 0.000 0.282 78 E C 0.270 176.770 176.600 -0.166 0.000 1.104 78 E CA -0.351 55.991 56.400 -0.097 0.000 0.876 78 E CB 0.868 30.534 29.700 -0.057 0.000 1.055 78 E HN 0.368 nan 8.360 nan 0.000 0.401 79 G N 4.226 112.844 108.800 -0.303 0.000 2.599 79 G HA2 0.215 4.175 3.960 -0.000 0.000 0.264 79 G HA3 0.215 4.175 3.960 -0.000 0.000 0.264 79 G C -2.379 172.348 174.900 -0.289 0.000 1.200 79 G CA -1.188 43.632 45.100 -0.468 0.000 0.896 79 G HN 0.288 nan 8.290 nan 0.000 0.536 80 P HA 0.063 nan 4.420 nan 0.000 0.261 80 P C -0.039 177.157 177.300 -0.172 0.000 1.183 80 P CA 0.190 63.171 63.100 -0.198 0.000 0.761 80 P CB 0.551 32.117 31.700 -0.223 0.000 0.785 81 S N 4.397 120.029 115.700 -0.114 0.000 2.519 81 S HA 0.065 4.535 4.470 -0.000 0.000 0.320 81 S C 0.536 175.086 174.600 -0.082 0.000 1.179 81 S CA -0.167 57.979 58.200 -0.090 0.000 1.173 81 S CB -0.703 62.459 63.200 -0.063 0.000 1.224 81 S HN 0.496 nan 8.310 nan 0.000 0.542 82 M N 4.441 123.987 119.600 -0.090 0.000 2.251 82 M HA 0.165 4.645 4.480 -0.000 0.000 0.346 82 M C -0.107 176.163 176.300 -0.050 0.000 1.499 82 M CA 0.192 55.448 55.300 -0.072 0.000 1.128 82 M CB 0.105 32.661 32.600 -0.073 0.000 1.809 82 M HN 0.397 nan 8.290 nan 0.000 0.464 83 K N 4.000 124.376 120.400 -0.040 0.000 2.123 83 K HA 0.636 4.956 4.320 -0.000 0.000 0.259 83 K C -0.842 175.743 176.600 -0.024 0.000 0.960 83 K CA -0.513 55.756 56.287 -0.031 0.000 0.872 83 K CB 1.401 33.885 32.500 -0.027 0.000 1.079 83 K HN 0.747 nan 8.250 nan 0.000 0.440 84 R N 1.105 121.593 120.500 -0.020 0.000 3.174 84 R HA 0.497 4.837 4.340 -0.000 0.000 0.261 84 R C -1.629 174.664 176.300 -0.013 0.000 1.071 84 R CA -0.726 55.365 56.100 -0.015 0.000 0.936 84 R CB 0.731 31.022 30.300 -0.014 0.000 1.436 84 R HN 0.357 nan 8.270 nan 0.000 0.424 85 I N 1.363 121.926 120.570 -0.011 0.000 2.569 85 I HA 0.460 4.630 4.170 -0.000 0.000 0.290 85 I C -1.159 174.953 176.117 -0.008 0.000 1.088 85 I CA -0.605 60.689 61.300 -0.009 0.000 1.047 85 I CB 1.932 39.927 38.000 -0.008 0.000 1.237 85 I HN 0.586 nan 8.210 nan 0.000 0.421 86 M N 7.933 127.528 119.600 -0.008 0.000 2.578 86 M HA 0.470 4.950 4.480 -0.000 0.000 0.321 86 M C -1.991 174.305 176.300 -0.006 0.000 1.182 86 M CA -1.504 53.791 55.300 -0.007 0.000 0.965 86 M CB 2.511 35.106 32.600 -0.008 0.000 1.694 86 M HN 0.216 nan 8.290 nan 0.000 0.461 87 P HA 0.133 nan 4.420 nan 0.000 0.203 87 P C -0.595 176.703 177.300 -0.005 0.000 1.202 87 P CA 0.606 63.703 63.100 -0.005 0.000 0.917 87 P CB 0.095 31.793 31.700 -0.004 0.000 0.750 88 R N -3.074 117.423 120.500 -0.004 0.000 4.144 88 R HA -0.010 4.330 4.340 -0.000 0.000 0.312 88 R C -1.297 175.001 176.300 -0.004 0.000 0.241 88 R CA 0.475 56.572 56.100 -0.004 0.000 1.042 88 R CB -1.773 28.524 30.300 -0.005 0.000 1.145 88 R HN 0.300 nan 8.270 nan 0.000 0.487 89 A N 1.190 124.008 122.820 -0.003 0.000 2.311 89 A HA 0.604 4.924 4.320 -0.000 0.000 0.306 89 A C 0.055 177.637 177.584 -0.003 0.000 1.189 89 A CA 0.495 52.530 52.037 -0.003 0.000 0.791 89 A CB 1.368 20.367 19.000 -0.003 0.000 1.172 89 A HN 0.741 nan 8.150 nan 0.000 0.481 90 K N 0.840 121.239 120.400 -0.003 0.000 3.409 90 K HA -0.197 4.123 4.320 -0.000 0.000 0.416 90 K C 1.254 177.852 176.600 -0.003 0.000 0.454 90 K CA 2.881 59.166 56.287 -0.003 0.000 1.833 90 K CB -1.690 30.809 32.500 -0.003 0.000 0.856 90 K HN 2.319 nan 8.250 nan 0.000 0.446 91 G N -0.968 107.830 108.800 -0.003 0.000 2.909 91 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.198 91 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.198 91 G C 0.539 175.437 174.900 -0.004 0.000 1.124 91 G CA 0.788 45.886 45.100 -0.004 0.000 0.796 91 G HN 0.400 nan 8.290 nan 0.000 0.489 92 R N 1.353 121.851 120.500 -0.004 0.000 3.158 92 R HA 0.004 4.344 4.340 -0.000 0.000 0.683 92 R C 0.882 177.179 176.300 -0.005 0.000 0.242 92 R CA 3.317 59.415 56.100 -0.004 0.000 2.046 92 R CB -1.388 28.910 30.300 -0.004 0.000 0.688 92 R HN 2.043 nan 8.270 nan 0.000 0.663 93 A N 0.207 123.023 122.820 -0.005 0.000 2.331 93 A HA 0.485 4.805 4.320 -0.000 0.000 0.320 93 A C -1.500 176.080 177.584 -0.007 0.000 1.138 93 A CA -0.215 51.819 52.037 -0.006 0.000 0.790 93 A CB 1.189 20.186 19.000 -0.006 0.000 1.206 93 A HN 0.515 nan 8.150 nan 0.000 0.470 94 D N 2.340 122.735 120.400 -0.008 0.000 2.412 94 D HA 0.205 4.845 4.640 -0.000 0.000 0.276 94 D C 0.896 177.190 176.300 -0.010 0.000 1.196 94 D CA -0.412 53.583 54.000 -0.009 0.000 0.905 94 D CB 1.413 42.209 40.800 -0.008 0.000 1.081 94 D HN 0.499 nan 8.370 nan 0.000 0.502 95 R N 1.571 122.064 120.500 -0.011 0.000 2.113 95 R HA -0.093 4.247 4.340 -0.000 0.000 0.244 95 R C 1.044 177.335 176.300 -0.015 0.000 1.142 95 R CA 0.543 56.635 56.100 -0.013 0.000 0.953 95 R CB -0.581 29.711 30.300 -0.013 0.000 0.860 95 R HN 0.701 nan 8.270 nan 0.000 0.438 96 I N 1.288 121.848 120.570 -0.015 0.000 3.539 96 I HA -0.302 3.868 4.170 -0.000 0.000 0.126 96 I C -1.449 174.655 176.117 -0.022 0.000 0.980 96 I CA 0.448 61.737 61.300 -0.017 0.000 2.747 96 I CB -0.045 37.946 38.000 -0.016 0.000 1.156 96 I HN 0.084 nan 8.210 nan 0.000 0.344 97 L N 8.257 129.464 121.223 -0.026 0.000 2.295 97 L HA 0.350 4.690 4.340 -0.000 0.000 0.285 97 L C 0.858 177.706 176.870 -0.037 0.000 1.035 97 L CA -0.637 54.183 54.840 -0.033 0.000 0.806 97 L CB 1.235 43.273 42.059 -0.036 0.000 1.214 97 L HN 0.440 nan 8.230 nan 0.000 0.426 98 K N 1.991 122.365 120.400 -0.042 0.000 2.437 98 K HA 0.180 4.500 4.320 -0.000 0.000 0.198 98 K C -0.165 176.399 176.600 -0.060 0.000 1.024 98 K CA -0.230 56.030 56.287 -0.044 0.000 1.148 98 K CB -0.038 32.438 32.500 -0.040 0.000 0.860 98 K HN 0.324 nan 8.250 nan 0.000 0.515 99 R N 0.019 120.479 120.500 -0.067 0.000 3.507 99 R HA -0.200 4.140 4.340 -0.000 0.000 0.096 99 R C 0.014 176.251 176.300 -0.104 0.000 1.147 99 R CA 1.103 57.154 56.100 -0.082 0.000 0.833 99 R CB -1.007 29.254 30.300 -0.065 0.000 1.956 99 R HN 0.329 nan 8.270 nan 0.000 0.161 100 T N -0.238 114.231 114.554 -0.142 0.000 2.654 100 T HA 0.712 5.062 4.350 -0.000 0.000 0.289 100 T C -1.319 173.254 174.700 -0.213 0.000 1.062 100 T CA 0.124 62.120 62.100 -0.173 0.000 1.041 100 T CB 1.475 70.219 68.868 -0.206 0.000 1.417 100 T HN 0.655 nan 8.240 nan 0.000 0.510 101 S N 0.785 116.335 115.700 -0.249 0.000 2.590 101 S HA 0.412 4.882 4.470 -0.000 0.000 0.286 101 S C -1.349 173.129 174.600 -0.203 0.000 1.147 101 S CA -0.887 57.170 58.200 -0.238 0.000 0.963 101 S CB 0.026 63.139 63.200 -0.145 0.000 1.124 101 S HN 0.809 nan 8.310 nan 0.000 0.458 102 H N 1.755 120.802 119.070 -0.039 0.000 2.546 102 H HA 0.483 5.039 4.556 -0.000 0.000 0.365 102 H C 0.615 175.882 175.328 -0.102 0.000 1.220 102 H CA -0.852 55.174 56.048 -0.035 0.000 1.386 102 H CB 0.570 30.309 29.762 -0.039 0.000 1.510 102 H HN 0.428 nan 8.280 nan 0.000 0.591 103 I N 0.092 120.708 120.570 0.076 0.000 3.443 103 I HA -0.067 4.103 4.170 -0.000 0.000 0.277 103 I C 0.519 176.598 176.117 -0.063 0.000 1.169 103 I CA 0.866 62.170 61.300 0.007 0.000 1.419 103 I CB -0.472 37.594 38.000 0.111 0.000 1.331 103 I HN 0.915 nan 8.210 nan 0.000 0.458 104 T N 1.567 116.101 114.554 -0.035 0.000 0.622 104 T HA -0.117 4.233 4.350 -0.000 0.000 0.765 104 T C -0.535 174.243 174.700 0.130 0.000 0.991 104 T CA -0.016 62.098 62.100 0.023 0.000 4.034 104 T CB -1.406 67.468 68.868 0.010 0.000 2.275 104 T HN 0.005 nan 8.240 nan 0.000 0.392 105 V N 4.671 124.658 119.914 0.121 0.000 2.709 105 V HA 0.782 4.902 4.120 -0.000 0.000 0.308 105 V C 0.285 176.437 176.094 0.096 0.000 1.062 105 V CA -0.445 61.931 62.300 0.127 0.000 0.901 105 V CB 2.274 34.147 31.823 0.083 0.000 1.003 105 V HN 1.393 nan 8.190 nan 0.000 0.425 106 V N 2.948 122.914 119.914 0.087 0.000 2.525 106 V HA 0.856 4.976 4.120 -0.000 0.000 0.299 106 V C -0.457 175.657 176.094 0.032 0.000 1.034 106 V CA -0.849 61.484 62.300 0.055 0.000 0.863 106 V CB 1.477 33.331 31.823 0.052 0.000 0.999 106 V HN 0.764 nan 8.190 nan 0.000 0.423 107 V N 2.304 122.232 119.914 0.023 0.000 2.513 107 V HA 0.985 5.105 4.120 -0.000 0.000 0.299 107 V C 0.416 176.516 176.094 0.010 0.000 1.035 107 V CA 0.646 62.955 62.300 0.015 0.000 0.889 107 V CB 0.941 32.771 31.823 0.012 0.000 0.988 107 V HN 1.319 nan 8.190 nan 0.000 0.440 108 S N 2.241 117.944 115.700 0.006 0.000 4.406 108 S HA 0.610 5.080 4.470 -0.000 0.000 0.160 108 S C -0.432 174.169 174.600 0.003 0.000 0.981 108 S CA 0.473 58.675 58.200 0.004 0.000 1.170 108 S CB 0.472 63.673 63.200 0.002 0.000 1.909 108 S HN 1.343 nan 8.310 nan 0.000 0.836 109 D N -0.355 120.045 120.400 0.001 0.000 2.993 109 D HA 0.404 5.044 4.640 -0.000 0.000 0.284 109 D C -1.057 175.243 176.300 -0.001 0.000 1.172 109 D CA -0.876 53.124 54.000 0.000 0.000 0.729 109 D CB 0.102 40.902 40.800 0.001 0.000 1.270 109 D HN 0.383 nan 8.370 nan 0.000 0.436 110 R N 0.000 120.499 120.500 -0.001 0.000 2.786 110 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 110 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 110 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535