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 3kgk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTLMVFDPA XXXXXXXXXX XXXQALVDFS TDVQWLKQSG VQIERFNLAQ DATA SEQUENCE QPMSFVQNEK VKAFIEASGA EGLPLLLLDG ETVMAGRYPK RAELARWFGI DATA SEQUENCE PLDKV 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 0.000 176.379 176.300 0.131 0.000 1.140 1 M CA 0.000 55.359 55.300 0.099 0.000 0.988 1 M CB 0.000 32.626 32.600 0.043 0.000 1.302 2 K N 1.288 121.816 120.400 0.214 0.000 2.276 2 K HA 0.607 4.950 4.320 0.038 0.000 0.259 2 K C -0.126 176.650 176.600 0.293 0.000 1.001 2 K CA -0.104 56.298 56.287 0.191 0.000 0.927 2 K CB 0.510 33.070 32.500 0.099 0.000 0.969 2 K HN 0.738 nan 8.250 nan 0.000 0.490 3 T N -0.792 113.876 114.554 0.191 0.000 2.925 3 T HA 0.524 4.897 4.350 0.038 0.000 0.285 3 T C -0.723 174.109 174.700 0.220 0.000 1.021 3 T CA -1.027 61.187 62.100 0.189 0.000 1.042 3 T CB 1.009 69.937 68.868 0.100 0.000 1.037 3 T HN 0.278 nan 8.240 nan 0.000 0.481 4 L N 2.183 123.557 121.223 0.252 0.000 2.341 4 L HA 0.685 5.047 4.340 0.038 0.000 0.278 4 L C -0.832 176.144 176.870 0.177 0.000 1.005 4 L CA -0.907 54.087 54.840 0.257 0.000 0.818 4 L CB 1.642 43.975 42.059 0.456 0.000 1.259 4 L HN 0.813 nan 8.230 nan 0.000 0.418 5 M N 5.134 124.830 119.600 0.160 0.000 2.311 5 M HA 0.545 5.048 4.480 0.038 0.000 0.325 5 M C -1.290 175.073 176.300 0.105 0.000 1.061 5 M CA -0.824 54.563 55.300 0.144 0.000 0.957 5 M CB 2.071 34.797 32.600 0.209 0.000 1.646 5 M HN 0.257 nan 8.290 nan 0.000 0.434 6 V N 3.703 123.620 119.914 0.005 0.000 2.409 6 V HA 0.456 4.599 4.120 0.038 0.000 0.291 6 V C -1.060 174.958 176.094 -0.127 0.000 1.020 6 V CA -0.536 61.808 62.300 0.073 0.000 0.848 6 V CB 1.302 33.285 31.823 0.265 0.000 0.990 6 V HN 0.596 nan 8.190 nan 0.000 0.430 7 F N 2.888 122.909 119.950 0.118 0.000 2.332 7 F HA 0.460 5.009 4.527 0.036 0.000 0.368 7 F C 0.614 176.569 175.800 0.258 0.000 1.110 7 F CA -0.535 57.527 58.000 0.103 0.000 1.087 7 F CB 0.856 39.704 39.000 -0.253 0.000 1.235 7 F HN 0.444 nan 8.300 nan 0.000 0.470 8 D N 5.009 125.694 120.400 0.475 0.000 2.253 8 D HA 0.258 4.921 4.640 0.038 0.000 0.249 8 D C -2.301 174.228 176.300 0.381 0.000 1.049 8 D CA -1.246 52.990 54.000 0.394 0.000 0.929 8 D CB 1.409 42.416 40.800 0.344 0.000 1.176 8 D HN 0.130 nan 8.370 nan 0.000 0.437 9 P HA 0.069 nan 4.420 nan 0.000 0.270 9 P C -0.455 176.926 177.300 0.136 0.000 1.223 9 P CA -0.315 62.889 63.100 0.174 0.000 0.785 9 P CB 0.476 32.264 31.700 0.146 0.000 0.923 25 A N 1.119 123.969 122.820 0.049 0.000 1.902 25 A HA -0.059 4.284 4.320 0.038 0.000 0.217 25 A C 1.818 179.406 177.584 0.007 0.000 1.181 25 A CA 1.556 53.635 52.037 0.070 0.000 0.623 25 A CB -0.691 18.389 19.000 0.133 0.000 0.818 25 A HN 0.382 nan 8.150 nan 0.000 0.443 26 L N -0.520 120.676 121.223 -0.046 0.000 2.046 26 L HA -0.175 4.188 4.340 0.038 0.000 0.208 26 L C 2.570 179.405 176.870 -0.059 0.000 1.077 26 L CA 1.185 55.928 54.840 -0.161 0.000 0.747 26 L CB -0.392 41.618 42.059 -0.081 0.000 0.896 26 L HN 0.280 nan 8.230 nan 0.000 0.432 27 V N -0.444 119.459 119.914 -0.019 0.000 2.261 27 V HA -0.309 3.834 4.120 0.038 0.000 0.246 27 V C 2.087 178.175 176.094 -0.009 0.000 1.047 27 V CA 1.994 64.287 62.300 -0.013 0.000 1.015 27 V CB -0.580 31.239 31.823 -0.006 0.000 0.642 27 V HN 0.425 nan 8.190 nan 0.000 0.446 28 D N -0.496 119.910 120.400 0.011 0.000 2.123 28 D HA -0.193 4.470 4.640 0.038 0.000 0.196 28 D C 1.873 178.200 176.300 0.045 0.000 0.992 28 D CA 1.412 55.424 54.000 0.020 0.000 0.833 28 D CB -0.368 40.455 40.800 0.037 0.000 0.954 28 D HN 0.474 nan 8.370 nan 0.000 0.455 29 F N 0.907 120.797 119.950 -0.099 0.000 2.134 29 F HA -0.224 4.319 4.527 0.028 0.000 0.299 29 F C 2.579 178.336 175.800 -0.072 0.000 1.097 29 F CA 1.481 59.420 58.000 -0.102 0.000 1.264 29 F CB -0.114 38.709 39.000 -0.295 0.000 1.001 29 F HN -0.137 nan 8.300 nan 0.000 0.479 30 S N -0.611 114.997 115.700 -0.154 0.000 2.370 30 S HA -0.230 4.263 4.470 0.038 0.000 0.226 30 S C 2.013 176.510 174.600 -0.172 0.000 1.033 30 S CA 2.177 60.262 58.200 -0.192 0.000 1.011 30 S CB -0.731 62.419 63.200 -0.084 0.000 0.852 30 S HN 0.540 nan 8.310 nan 0.000 0.457 31 T N 1.773 116.264 114.554 -0.104 0.000 2.746 31 T HA -0.094 4.279 4.350 0.038 0.000 0.267 31 T C 1.404 176.081 174.700 -0.038 0.000 1.039 31 T CA 1.589 63.651 62.100 -0.063 0.000 1.142 31 T CB -0.580 68.257 68.868 -0.050 0.000 0.866 31 T HN 0.453 nan 8.240 nan 0.000 0.444 32 D N 0.651 121.012 120.400 -0.066 0.000 2.144 32 D HA -0.027 4.636 4.640 0.038 0.000 0.200 32 D C 2.261 178.558 176.300 -0.006 0.000 0.978 32 D CA 0.501 54.532 54.000 0.052 0.000 0.833 32 D CB -0.496 40.340 40.800 0.060 0.000 0.961 32 D HN 0.191 nan 8.370 nan 0.000 0.470 33 V N 1.202 120.931 119.914 -0.309 0.000 2.332 33 V HA -0.235 3.908 4.120 0.038 0.000 0.248 33 V C 2.508 178.502 176.094 -0.165 0.000 1.055 33 V CA 1.460 63.568 62.300 -0.321 0.000 1.038 33 V CB -0.348 31.194 31.823 -0.469 0.000 0.651 33 V HN 0.142 nan 8.190 nan 0.000 0.450 34 Q N -1.406 118.333 119.800 -0.103 0.000 2.084 34 Q HA -0.243 4.120 4.340 0.038 0.000 0.202 34 Q C 1.870 177.873 176.000 0.005 0.000 0.978 34 Q CA 2.026 57.797 55.803 -0.053 0.000 0.844 34 Q CB -0.595 28.123 28.738 -0.032 0.000 0.898 34 Q HN 0.852 nan 8.270 nan 0.000 0.426 35 W N 1.292 122.514 121.300 -0.129 0.000 2.333 35 W HA -0.187 4.493 4.660 0.034 0.000 0.316 35 W C 1.732 178.178 176.519 -0.123 0.000 1.215 35 W CA 1.446 58.727 57.345 -0.107 0.000 1.278 35 W CB -0.637 28.768 29.460 -0.092 0.000 1.154 35 W HN 0.098 nan 8.180 nan 0.000 0.486 36 L N 0.703 121.671 121.223 -0.424 0.000 2.046 36 L HA -0.224 4.139 4.340 0.038 0.000 0.208 36 L C 2.625 179.214 176.870 -0.468 0.000 1.077 36 L CA 1.800 56.237 54.840 -0.672 0.000 0.747 36 L CB -0.923 40.805 42.059 -0.552 0.000 0.896 36 L HN -0.063 nan 8.230 nan 0.000 0.432 37 K N -0.172 120.049 120.400 -0.298 0.000 2.063 37 K HA -0.229 4.114 4.320 0.038 0.000 0.208 37 K C 2.154 178.637 176.600 -0.195 0.000 1.048 37 K CA 1.501 57.656 56.287 -0.221 0.000 0.928 37 K CB -0.150 32.257 32.500 -0.156 0.000 0.713 37 K HN 0.379 nan 8.250 nan 0.000 0.442 38 Q N 0.017 119.711 119.800 -0.176 0.000 2.226 38 Q HA -0.072 4.291 4.340 0.038 0.000 0.204 38 Q C 1.807 177.705 176.000 -0.169 0.000 0.975 38 Q CA 1.323 57.048 55.803 -0.131 0.000 0.866 38 Q CB 0.163 28.862 28.738 -0.065 0.000 0.915 38 Q HN 0.181 nan 8.270 nan 0.000 0.440 39 S N -1.032 114.497 115.700 -0.285 0.000 2.522 39 S HA 0.098 4.590 4.470 0.038 0.000 0.227 39 S C 1.264 175.718 174.600 -0.245 0.000 0.986 39 S CA 0.652 58.670 58.200 -0.304 0.000 0.929 39 S CB 0.539 63.429 63.200 -0.517 0.000 0.769 39 S HN 0.638 nan 8.310 nan 0.000 0.529 40 G N 0.785 109.447 108.800 -0.231 0.000 2.163 40 G HA2 -0.212 3.770 3.960 0.038 0.000 0.213 40 G HA3 -0.212 3.770 3.960 0.038 0.000 0.213 40 G C 0.038 174.814 174.900 -0.207 0.000 0.991 40 G CA -0.191 44.801 45.100 -0.180 0.000 0.653 40 G HN 0.373 nan 8.290 nan 0.000 0.518 41 V N 1.444 121.174 119.914 -0.308 0.000 2.614 41 V HA 0.381 4.524 4.120 0.038 0.000 0.291 41 V C 0.930 176.878 176.094 -0.243 0.000 1.049 41 V CA 0.074 62.155 62.300 -0.364 0.000 1.038 41 V CB 1.749 33.144 31.823 -0.714 0.000 0.980 41 V HN 0.484 nan 8.190 nan 0.000 0.481 42 Q N 4.593 124.304 119.800 -0.149 0.000 2.314 42 Q HA 0.513 4.876 4.340 0.038 0.000 0.257 42 Q C -1.153 174.819 176.000 -0.046 0.000 0.975 42 Q CA -0.163 55.593 55.803 -0.079 0.000 0.933 42 Q CB 0.579 29.301 28.738 -0.026 0.000 1.195 42 Q HN 0.710 nan 8.270 nan 0.000 0.426 43 I N 3.850 124.383 120.570 -0.063 0.000 2.499 43 I HA 0.339 4.532 4.170 0.038 0.000 0.288 43 I C -0.732 175.342 176.117 -0.072 0.000 1.048 43 I CA -0.603 60.681 61.300 -0.026 0.000 1.062 43 I CB 2.183 40.158 38.000 -0.043 0.000 1.238 43 I HN 0.586 nan 8.210 nan 0.000 0.426 44 E N 6.176 126.329 120.200 -0.079 0.000 2.222 44 E HA 0.589 4.962 4.350 0.038 0.000 0.267 44 E C -1.108 175.242 176.600 -0.417 0.000 0.884 44 E CA -0.990 55.247 56.400 -0.271 0.000 0.764 44 E CB 2.521 32.088 29.700 -0.221 0.000 1.169 44 E HN 0.438 nan 8.360 nan 0.000 0.413 45 R N 2.116 122.251 120.500 -0.607 0.000 2.711 45 R HA 0.613 4.976 4.340 0.038 0.000 0.284 45 R C -0.985 174.796 176.300 -0.865 0.000 0.968 45 R CA -0.719 55.079 56.100 -0.504 0.000 0.924 45 R CB 1.348 31.561 30.300 -0.145 0.000 1.162 45 R HN 0.360 nan 8.270 nan 0.000 0.465 46 F N 1.272 121.109 119.950 -0.188 0.000 2.569 46 F HA 0.387 4.936 4.527 0.036 0.000 0.312 46 F C 0.103 176.073 175.800 0.283 0.000 1.109 46 F CA -0.901 57.077 58.000 -0.037 0.000 0.919 46 F CB 1.889 40.708 39.000 -0.300 0.000 1.211 46 F HN 0.527 nan 8.300 nan 0.000 0.446 47 N N 2.539 121.568 118.700 0.548 0.000 2.405 47 N HA 0.428 5.191 4.740 0.038 0.000 0.285 47 N C -0.312 175.349 175.510 0.252 0.000 1.262 47 N CA -0.797 52.539 53.050 0.478 0.000 0.773 47 N CB 2.182 40.818 38.487 0.249 0.000 1.490 47 N HN 0.633 nan 8.380 nan 0.000 0.486 48 L N 0.127 121.260 121.223 -0.150 0.000 2.376 48 L HA -0.015 4.348 4.340 0.038 0.000 0.219 48 L C 2.420 179.234 176.870 -0.094 0.000 1.133 48 L CA 1.212 55.845 54.840 -0.346 0.000 0.816 48 L CB -0.346 41.441 42.059 -0.454 0.000 0.933 48 L HN 0.793 nan 8.230 nan 0.000 0.449 49 A N -0.821 121.994 122.820 -0.009 0.000 1.975 49 A HA -0.106 4.237 4.320 0.038 0.000 0.215 49 A C 2.107 179.719 177.584 0.046 0.000 1.170 49 A CA 0.997 53.044 52.037 0.017 0.000 0.656 49 A CB 0.015 19.032 19.000 0.027 0.000 0.821 49 A HN 0.458 nan 8.150 nan 0.000 0.449 50 Q N -2.073 117.777 119.800 0.083 0.000 2.477 50 Q HA 0.127 4.490 4.340 0.038 0.000 0.252 50 Q C 0.096 176.180 176.000 0.140 0.000 0.869 50 Q CA 0.372 56.232 55.803 0.095 0.000 0.969 50 Q CB 0.574 29.363 28.738 0.085 0.000 1.144 50 Q HN 0.546 nan 8.270 nan 0.000 0.577 51 Q N 0.306 120.240 119.800 0.224 0.000 2.318 51 Q HA 0.134 4.497 4.340 0.038 0.000 0.371 51 Q C -2.088 174.154 176.000 0.403 0.000 0.896 51 Q CA -1.192 54.802 55.803 0.318 0.000 1.134 51 Q CB 1.079 30.083 28.738 0.444 0.000 1.329 51 Q HN 0.138 nan 8.270 nan 0.000 0.413 52 P HA -0.130 nan 4.420 nan 0.000 0.223 52 P C 0.857 178.332 177.300 0.292 0.000 1.151 52 P CA 0.952 64.168 63.100 0.193 0.000 0.787 52 P CB 0.268 31.988 31.700 0.032 0.000 0.788 53 M N -0.380 119.355 119.600 0.225 0.000 2.394 53 M HA -0.007 4.496 4.480 0.038 0.000 0.264 53 M C 1.931 178.334 176.300 0.171 0.000 1.073 53 M CA 1.020 56.422 55.300 0.169 0.000 1.111 53 M CB -1.688 30.980 32.600 0.112 0.000 1.401 53 M HN -0.092 nan 8.290 nan 0.000 0.448 54 S N 0.450 116.285 115.700 0.225 0.000 2.419 54 S HA -0.068 4.424 4.470 0.038 0.000 0.233 54 S C 1.506 176.110 174.600 0.006 0.000 1.016 54 S CA 0.990 59.230 58.200 0.066 0.000 0.974 54 S CB -0.395 62.781 63.200 -0.041 0.000 0.786 54 S HN 0.371 nan 8.310 nan 0.000 0.492 55 F N 0.885 120.861 119.950 0.043 0.000 2.661 55 F HA 0.050 4.598 4.527 0.036 0.000 0.298 55 F C 2.044 177.800 175.800 -0.072 0.000 1.137 55 F CA 0.214 58.195 58.000 -0.032 0.000 1.454 55 F CB -0.225 38.804 39.000 0.050 0.000 1.103 55 F HN 0.143 nan 8.300 nan 0.000 0.577 56 V N -3.889 116.095 119.914 0.117 0.000 3.523 56 V HA 0.055 4.198 4.120 0.038 0.000 0.255 56 V C 1.680 177.769 176.094 -0.009 0.000 1.226 56 V CA 0.454 62.780 62.300 0.043 0.000 1.092 56 V CB -0.412 31.444 31.823 0.054 0.000 0.817 56 V HN 0.188 nan 8.190 nan 0.000 0.458 57 Q N 1.360 121.149 119.800 -0.018 0.000 2.187 57 Q HA 0.067 4.430 4.340 0.038 0.000 0.199 57 Q C 1.018 176.967 176.000 -0.084 0.000 0.957 57 Q CA 0.787 56.567 55.803 -0.039 0.000 0.857 57 Q CB 0.029 28.754 28.738 -0.021 0.000 0.929 57 Q HN 0.677 nan 8.270 nan 0.000 0.453 58 N N 1.169 119.776 118.700 -0.155 0.000 2.408 58 N HA -0.041 4.721 4.740 0.038 0.000 0.257 58 N C 0.265 175.658 175.510 -0.196 0.000 1.064 58 N CA 0.164 53.089 53.050 -0.209 0.000 0.952 58 N CB 1.058 39.329 38.487 -0.360 0.000 1.093 58 N HN 0.069 nan 8.380 nan 0.000 0.490 59 E N 3.523 123.643 120.200 -0.133 0.000 2.150 59 E HA -0.123 4.250 4.350 0.038 0.000 0.193 59 E C 1.040 177.574 176.600 -0.110 0.000 0.985 59 E CA 1.082 57.423 56.400 -0.099 0.000 0.814 59 E CB 0.244 29.905 29.700 -0.066 0.000 0.752 59 E HN 0.651 nan 8.360 nan 0.000 0.466 60 K N 0.364 120.676 120.400 -0.146 0.000 2.057 60 K HA -0.054 4.289 4.320 0.038 0.000 0.206 60 K C 2.211 178.709 176.600 -0.170 0.000 1.050 60 K CA 0.941 57.144 56.287 -0.139 0.000 0.935 60 K CB 0.013 32.421 32.500 -0.153 0.000 0.715 60 K HN -0.049 nan 8.250 nan 0.000 0.439 61 V N 1.841 121.544 119.914 -0.351 0.000 2.358 61 V HA -0.245 3.898 4.120 0.038 0.000 0.246 61 V C 2.336 178.368 176.094 -0.102 0.000 1.047 61 V CA 1.624 63.679 62.300 -0.409 0.000 1.035 61 V CB -0.412 30.803 31.823 -1.013 0.000 0.658 61 V HN 0.319 nan 8.190 nan 0.000 0.452 62 K N 0.457 120.796 120.400 -0.102 0.000 2.032 62 K HA -0.213 4.130 4.320 0.038 0.000 0.209 62 K C 2.185 178.787 176.600 0.004 0.000 1.048 62 K CA 1.742 58.019 56.287 -0.017 0.000 0.927 62 K CB -0.343 32.138 32.500 -0.032 0.000 0.712 62 K HN 0.431 nan 8.250 nan 0.000 0.441 63 A N 0.474 123.291 122.820 -0.005 0.000 1.930 63 A HA -0.140 4.203 4.320 0.038 0.000 0.217 63 A C 1.981 179.582 177.584 0.027 0.000 1.175 63 A CA 1.199 53.237 52.037 0.003 0.000 0.627 63 A CB -0.723 18.276 19.000 -0.002 0.000 0.815 63 A HN 0.528 nan 8.150 nan 0.000 0.443 64 F N 0.688 120.591 119.950 -0.077 0.000 2.102 64 F HA -0.156 4.391 4.527 0.034 0.000 0.298 64 F C 1.959 177.742 175.800 -0.029 0.000 1.105 64 F CA 1.539 59.503 58.000 -0.060 0.000 1.239 64 F CB -0.018 38.932 39.000 -0.083 0.000 0.991 64 F HN 0.124 nan 8.300 nan 0.000 0.474 65 I N 0.775 121.372 120.570 0.045 0.000 2.226 65 I HA -0.284 3.909 4.170 0.038 0.000 0.245 65 I C 2.394 178.443 176.117 -0.113 0.000 1.100 65 I CA 1.669 62.954 61.300 -0.026 0.000 1.374 65 I CB -1.481 36.585 38.000 0.110 0.000 1.057 65 I HN 0.358 nan 8.210 nan 0.000 0.413 66 E N 0.776 120.930 120.200 -0.077 0.000 2.077 66 E HA -0.189 4.183 4.350 0.038 0.000 0.193 66 E C 2.275 178.802 176.600 -0.121 0.000 0.989 66 E CA 1.434 57.787 56.400 -0.079 0.000 0.800 66 E CB 0.121 29.792 29.700 -0.048 0.000 0.746 66 E HN 0.449 nan 8.360 nan 0.000 0.452 67 A N -0.108 122.610 122.820 -0.170 0.000 1.874 67 A HA -0.051 4.292 4.320 0.038 0.000 0.214 67 A C 2.237 179.669 177.584 -0.252 0.000 1.189 67 A CA 1.503 53.431 52.037 -0.181 0.000 0.615 67 A CB -0.352 18.554 19.000 -0.157 0.000 0.830 67 A HN 0.267 nan 8.150 nan 0.000 0.443 68 S N -1.850 113.578 115.700 -0.454 0.000 2.483 68 S HA 0.411 4.903 4.470 0.038 0.000 0.221 68 S C 0.923 175.331 174.600 -0.320 0.000 1.030 68 S CA 1.304 59.208 58.200 -0.493 0.000 0.925 68 S CB -0.375 62.214 63.200 -1.018 0.000 0.795 68 S HN 1.938 nan 8.310 nan 0.000 0.511 69 G N 0.010 108.644 108.800 -0.277 0.000 2.705 69 G HA2 0.066 4.049 3.960 0.038 0.000 0.686 69 G HA3 0.066 4.049 3.960 0.038 0.000 0.686 69 G C 0.546 175.384 174.900 -0.104 0.000 1.285 69 G CA -0.428 44.584 45.100 -0.147 0.000 0.800 69 G HN 0.821 nan 8.290 nan 0.000 0.611 70 A N 0.190 122.995 122.820 -0.024 0.000 2.076 70 A HA 0.065 4.408 4.320 0.038 0.000 0.220 70 A C 1.996 179.620 177.584 0.067 0.000 1.160 70 A CA 2.377 54.441 52.037 0.046 0.000 0.653 70 A CB -0.354 18.652 19.000 0.010 0.000 0.801 70 A HN 0.951 nan 8.150 nan 0.000 0.455 71 E N -0.367 119.846 120.200 0.022 0.000 2.333 71 E HA -0.032 4.341 4.350 0.038 0.000 0.198 71 E C 1.808 178.444 176.600 0.059 0.000 1.007 71 E CA 0.827 57.246 56.400 0.032 0.000 0.845 71 E CB -0.373 29.330 29.700 0.005 0.000 0.766 71 E HN 0.576 nan 8.360 nan 0.000 0.507 72 G N 0.001 108.844 108.800 0.071 0.000 2.813 72 G HA2 0.035 4.017 3.960 0.038 0.000 0.209 72 G HA3 0.035 4.017 3.960 0.038 0.000 0.209 72 G C 0.439 175.569 174.900 0.383 0.000 1.150 72 G CA -0.245 44.955 45.100 0.167 0.000 0.785 72 G HN 0.086 nan 8.290 nan 0.000 0.535 73 L N 1.541 122.958 121.223 0.324 0.000 2.473 73 L HA 0.237 4.600 4.340 0.038 0.000 0.268 73 L C -1.517 175.370 176.870 0.029 0.000 1.215 73 L CA -1.631 53.344 54.840 0.225 0.000 0.823 73 L CB 0.577 42.791 42.059 0.258 0.000 1.099 73 L HN 0.010 nan 8.230 nan 0.000 0.483 74 P HA 0.203 nan 4.420 nan 0.000 0.276 74 P C -1.192 175.977 177.300 -0.220 0.000 1.244 74 P CA -0.507 62.478 63.100 -0.190 0.000 0.801 74 P CB 1.487 32.812 31.700 -0.624 0.000 1.006 75 L N 2.050 123.170 121.223 -0.171 0.000 2.356 75 L HA 0.491 4.854 4.340 0.038 0.000 0.277 75 L C -1.377 175.447 176.870 -0.077 0.000 0.996 75 L CA -0.615 54.022 54.840 -0.339 0.000 0.822 75 L CB 1.094 42.784 42.059 -0.616 0.000 1.256 75 L HN 0.123 nan 8.230 nan 0.000 0.413 76 L N 5.948 127.105 121.223 -0.110 0.000 2.333 76 L HA 0.586 4.949 4.340 0.038 0.000 0.280 76 L C -0.897 175.913 176.870 -0.100 0.000 1.004 76 L CA -0.125 54.707 54.840 -0.013 0.000 0.820 76 L CB 1.757 43.844 42.059 0.047 0.000 1.247 76 L HN 0.485 nan 8.230 nan 0.000 0.416 77 L N 4.334 125.544 121.223 -0.022 0.000 2.341 77 L HA 0.584 4.947 4.340 0.038 0.000 0.278 77 L C -0.935 175.875 176.870 -0.101 0.000 1.005 77 L CA -0.707 54.087 54.840 -0.078 0.000 0.818 77 L CB 1.981 44.050 42.059 0.016 0.000 1.259 77 L HN 0.373 nan 8.230 nan 0.000 0.418 78 L N 3.449 124.542 121.223 -0.217 0.000 2.298 78 L HA 0.448 4.811 4.340 0.038 0.000 0.284 78 L C -0.263 176.523 176.870 -0.139 0.000 1.013 78 L CA 0.262 54.966 54.840 -0.227 0.000 0.824 78 L CB 0.787 42.547 42.059 -0.498 0.000 1.221 78 L HN 0.508 nan 8.230 nan 0.000 0.418 79 D N 4.649 125.020 120.400 -0.050 0.000 2.701 79 D HA -0.207 4.456 4.640 0.038 0.000 0.235 79 D C 1.202 177.478 176.300 -0.039 0.000 1.155 79 D CA 1.655 55.639 54.000 -0.026 0.000 0.649 79 D CB -0.951 39.830 40.800 -0.031 0.000 1.050 79 D HN 1.168 nan 8.370 nan 0.000 0.425 80 G N -1.113 107.667 108.800 -0.033 0.000 2.179 80 G HA2 -0.325 3.658 3.960 0.038 0.000 0.260 80 G HA3 -0.325 3.658 3.960 0.038 0.000 0.260 80 G C 0.004 174.860 174.900 -0.073 0.000 0.977 80 G CA 0.429 45.507 45.100 -0.038 0.000 0.641 80 G HN 0.398 nan 8.290 nan 0.000 0.533 81 E N 1.057 121.193 120.200 -0.106 0.000 2.166 81 E HA 0.456 4.829 4.350 0.038 0.000 0.275 81 E C 0.139 176.633 176.600 -0.176 0.000 0.941 81 E CA -0.320 56.002 56.400 -0.130 0.000 0.784 81 E CB 1.213 30.831 29.700 -0.136 0.000 1.115 81 E HN 0.132 nan 8.360 nan 0.000 0.399 82 T N 1.667 116.125 114.554 -0.160 0.000 2.867 82 T HA 0.114 4.487 4.350 0.038 0.000 0.297 82 T C 1.281 175.845 174.700 -0.226 0.000 0.989 82 T CA -0.012 61.975 62.100 -0.188 0.000 1.159 82 T CB 0.270 69.047 68.868 -0.151 0.000 0.928 82 T HN 0.393 nan 8.240 nan 0.000 0.538 83 V N 0.869 120.598 119.914 -0.309 0.000 3.548 83 V HA 0.575 4.718 4.120 0.038 0.000 0.279 83 V C 0.014 176.024 176.094 -0.140 0.000 1.446 83 V CA -0.246 61.829 62.300 -0.375 0.000 1.023 83 V CB -0.174 31.074 31.823 -0.958 0.000 0.820 83 V HN 0.803 nan 8.190 nan 0.000 0.438 84 M N 0.662 120.201 119.600 -0.102 0.000 2.449 84 M HA 0.735 5.238 4.480 0.038 0.000 0.291 84 M C -2.327 173.914 176.300 -0.098 0.000 1.148 84 M CA 0.034 55.343 55.300 0.016 0.000 0.925 84 M CB 2.184 34.911 32.600 0.212 0.000 1.767 84 M HN 0.289 nan 8.290 nan 0.000 0.503 85 A N 2.284 125.057 122.820 -0.080 0.000 2.465 85 A HA 0.752 5.095 4.320 0.038 0.000 0.292 85 A C 0.259 177.837 177.584 -0.011 0.000 1.041 85 A CA 0.370 52.324 52.037 -0.139 0.000 0.718 85 A CB 1.220 20.109 19.000 -0.186 0.000 1.266 85 A HN 1.950 nan 8.150 nan 0.000 0.403 86 G N 1.526 110.306 108.800 -0.034 0.000 2.201 86 G HA2 -0.028 3.955 3.960 0.038 0.000 0.212 86 G HA3 -0.028 3.955 3.960 0.038 0.000 0.212 86 G C 0.117 174.974 174.900 -0.072 0.000 0.994 86 G CA 0.687 45.791 45.100 0.007 0.000 0.644 86 G HN 1.959 nan 8.290 nan 0.000 0.508 87 R N -1.774 118.628 120.500 -0.164 0.000 2.741 87 R HA 0.681 5.043 4.340 0.038 0.000 0.274 87 R C -1.190 174.896 176.300 -0.357 0.000 1.029 87 R CA -1.180 54.806 56.100 -0.190 0.000 0.880 87 R CB 0.548 30.827 30.300 -0.035 0.000 1.264 87 R HN 0.120 nan 8.270 nan 0.000 0.465 88 Y N 0.720 120.951 120.300 -0.114 0.000 2.335 88 Y HA 0.469 5.038 4.550 0.031 0.000 0.323 88 Y C -1.845 173.999 175.900 -0.092 0.000 1.224 88 Y CA -2.157 55.795 58.100 -0.248 0.000 1.241 88 Y CB 1.009 39.216 38.460 -0.423 0.000 1.235 88 Y HN 0.432 nan 8.280 nan 0.000 0.492 89 P HA 0.165 nan 4.420 nan 0.000 0.278 89 P C -1.049 176.317 177.300 0.111 0.000 1.238 89 P CA -0.603 62.521 63.100 0.039 0.000 0.794 89 P CB 1.277 32.889 31.700 -0.146 0.000 0.955 90 K N 1.483 121.890 120.400 0.012 0.000 2.138 90 K HA 0.164 4.507 4.320 0.038 0.000 0.251 90 K C 1.573 178.176 176.600 0.005 0.000 1.015 90 K CA -0.464 55.838 56.287 0.025 0.000 0.917 90 K CB 0.845 33.339 32.500 -0.011 0.000 1.021 90 K HN 0.403 nan 8.250 nan 0.000 0.485 91 R N 1.137 121.647 120.500 0.016 0.000 2.103 91 R HA -0.230 4.133 4.340 0.038 0.000 0.242 91 R C 1.950 178.263 176.300 0.021 0.000 1.142 91 R CA 2.005 58.119 56.100 0.024 0.000 0.960 91 R CB -0.316 29.905 30.300 -0.130 0.000 0.858 91 R HN 0.780 nan 8.270 nan 0.000 0.439 92 A N 0.614 123.413 122.820 -0.036 0.000 1.972 92 A HA -0.166 4.177 4.320 0.038 0.000 0.219 92 A C 1.824 179.349 177.584 -0.098 0.000 1.169 92 A CA 1.518 53.533 52.037 -0.038 0.000 0.635 92 A CB -0.301 18.674 19.000 -0.043 0.000 0.810 92 A HN 0.514 nan 8.150 nan 0.000 0.446 93 E N -0.112 119.968 120.200 -0.200 0.000 2.046 93 E HA -0.096 4.277 4.350 0.038 0.000 0.190 93 E C 1.914 178.070 176.600 -0.740 0.000 0.982 93 E CA 0.978 57.095 56.400 -0.472 0.000 0.800 93 E CB -0.300 29.077 29.700 -0.538 0.000 0.756 93 E HN 0.607 nan 8.360 nan 0.000 0.449 94 L N 0.927 121.888 121.223 -0.436 0.000 2.042 94 L HA -0.242 4.121 4.340 0.038 0.000 0.210 94 L C 2.628 179.595 176.870 0.162 0.000 1.076 94 L CA 1.210 55.998 54.840 -0.087 0.000 0.749 94 L CB -0.544 41.684 42.059 0.282 0.000 0.893 94 L HN 0.158 nan 8.230 nan 0.000 0.432 95 A N -0.076 122.851 122.820 0.177 0.000 1.902 95 A HA -0.260 4.083 4.320 0.038 0.000 0.217 95 A C 2.438 180.102 177.584 0.133 0.000 1.181 95 A CA 1.892 54.067 52.037 0.231 0.000 0.623 95 A CB -0.614 18.523 19.000 0.228 0.000 0.818 95 A HN 0.382 nan 8.150 nan 0.000 0.443 96 R N -1.391 119.118 120.500 0.016 0.000 2.073 96 R HA -0.194 4.169 4.340 0.038 0.000 0.234 96 R C 1.950 178.325 176.300 0.124 0.000 1.134 96 R CA 1.958 58.078 56.100 0.034 0.000 0.952 96 R CB -0.342 29.943 30.300 -0.025 0.000 0.850 96 R HN 0.665 nan 8.270 nan 0.000 0.433 97 W N -0.085 121.155 121.300 -0.100 0.000 2.358 97 W HA -0.108 4.572 4.660 0.034 0.000 0.303 97 W C 1.769 178.063 176.519 -0.376 0.000 1.208 97 W CA 0.723 57.880 57.345 -0.312 0.000 1.274 97 W CB -0.859 28.265 29.460 -0.560 0.000 1.138 97 W HN 0.101 nan 8.180 nan 0.000 0.515 98 F N -0.093 120.005 119.950 0.246 0.000 2.765 98 F HA 0.368 4.916 4.527 0.036 0.000 0.302 98 F C 1.935 177.778 175.800 0.072 0.000 1.111 98 F CA 0.561 58.634 58.000 0.123 0.000 1.359 98 F CB -0.648 38.386 39.000 0.057 0.000 1.097 98 F HN 0.021 nan 8.300 nan 0.000 0.577 99 G N 1.615 110.535 108.800 0.200 0.000 2.221 99 G HA2 -0.320 3.663 3.960 0.038 0.000 0.265 99 G HA3 -0.320 3.663 3.960 0.038 0.000 0.265 99 G C 0.143 175.119 174.900 0.127 0.000 1.041 99 G CA -0.200 44.981 45.100 0.136 0.000 0.807 99 G HN 0.346 nan 8.290 nan 0.000 0.502 100 I N 1.662 122.324 120.570 0.154 0.000 2.436 100 I HA 0.228 4.421 4.170 0.038 0.000 0.289 100 I C -1.226 174.966 176.117 0.126 0.000 1.083 100 I CA -1.850 59.532 61.300 0.135 0.000 1.372 100 I CB 0.697 38.804 38.000 0.178 0.000 1.408 100 I HN -0.021 nan 8.210 nan 0.000 0.516 101 P HA 0.215 nan 4.420 nan 0.000 0.272 101 P C -0.486 176.865 177.300 0.085 0.000 1.230 101 P CA -0.506 62.642 63.100 0.079 0.000 0.788 101 P CB 0.512 32.248 31.700 0.060 0.000 0.949 102 L N 1.604 122.865 121.223 0.064 0.000 2.456 102 L HA 0.103 4.465 4.340 0.038 0.000 0.272 102 L C 0.728 177.627 176.870 0.047 0.000 1.189 102 L CA 0.107 54.978 54.840 0.052 0.000 0.846 102 L CB -0.133 41.947 42.059 0.035 0.000 1.111 102 L HN 0.290 nan 8.230 nan 0.000 0.475 103 D N 3.163 123.587 120.400 0.042 0.000 2.304 103 D HA 0.138 4.801 4.640 0.038 0.000 0.250 103 D C -0.087 176.226 176.300 0.021 0.000 1.107 103 D CA -0.387 53.633 54.000 0.034 0.000 0.885 103 D CB 1.107 41.924 40.800 0.029 0.000 1.192 103 D HN 0.254 nan 8.370 nan 0.000 0.436 104 K N 1.060 121.472 120.400 0.019 0.000 2.237 104 K HA 0.418 4.761 4.320 0.038 0.000 0.270 104 K C 0.475 177.080 176.600 0.008 0.000 1.015 104 K CA -0.598 55.697 56.287 0.014 0.000 0.949 104 K CB 1.083 33.591 32.500 0.014 0.000 0.976 104 K HN 0.318 nan 8.250 nan 0.000 0.472 105 V N 0.000 119.917 119.914 0.006 0.000 2.409 105 V HA 0.000 4.143 4.120 0.038 0.000 0.244 105 V CA 0.000 62.301 62.300 0.002 0.000 1.235 105 V CB 0.000 31.824 31.823 0.002 0.000 1.184 105 V HN 0.000 nan 8.190 nan 0.000 0.556