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 2e7l_1_D DATA FIRST_RESID 1 DATA SEQUENCE EAAVTQSPRN KVAVTGEKVT LScNQTNNHN NMYWYRQDTG HELRLIYYSY DATA SEQUENCE GAGSTEKGDI PDGXYKASRP SQENFSLTLE SATPSQTSVY FcASGGGGXX DATA SEQUENCE XXXXTLYFGA GTRLSVLSS 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.577 176.600 -0.039 0.000 1.382 1 E CA 0.000 56.287 56.400 -0.188 0.000 0.976 1 E CB 0.000 29.701 29.700 0.002 0.000 0.812 2 A N 1.250 124.050 122.820 -0.033 0.000 2.265 2 A HA 0.430 4.750 4.320 -0.000 0.000 0.213 2 A C 1.610 179.185 177.584 -0.016 0.000 1.255 2 A CA 1.082 53.119 52.037 -0.000 0.000 0.862 2 A CB -0.508 18.494 19.000 0.003 0.000 0.852 2 A HN 0.236 nan 8.150 nan 0.000 0.484 3 A N -0.677 122.110 122.820 -0.054 0.000 2.251 3 A HA 0.417 4.737 4.320 -0.000 0.000 0.209 3 A C 0.581 178.148 177.584 -0.028 0.000 1.187 3 A CA 0.272 52.272 52.037 -0.062 0.000 0.823 3 A CB -0.048 18.876 19.000 -0.127 0.000 0.846 3 A HN 0.275 nan 8.150 nan 0.000 0.486 4 V N 1.822 121.741 119.914 0.009 0.000 2.383 4 V HA 0.477 4.597 4.120 -0.000 0.000 0.275 4 V C 0.140 176.271 176.094 0.062 0.000 1.036 4 V CA 0.051 62.376 62.300 0.040 0.000 0.889 4 V CB 0.896 32.761 31.823 0.068 0.000 0.985 4 V HN 0.452 nan 8.190 nan 0.000 0.459 5 T N 2.178 116.768 114.554 0.060 0.000 2.848 5 T HA 0.674 5.024 4.350 -0.000 0.000 0.285 5 T C -0.751 174.007 174.700 0.096 0.000 0.995 5 T CA -0.842 61.304 62.100 0.076 0.000 0.970 5 T CB 1.724 70.627 68.868 0.059 0.000 0.976 5 T HN 0.589 nan 8.240 nan 0.000 0.441 6 Q N 1.365 121.239 119.800 0.122 0.000 2.257 6 Q HA 0.719 5.059 4.340 -0.000 0.000 0.262 6 Q C -0.700 175.385 176.000 0.142 0.000 0.997 6 Q CA -1.078 54.825 55.803 0.168 0.000 0.873 6 Q CB 2.085 30.957 28.738 0.222 0.000 1.312 6 Q HN 0.782 nan 8.270 nan 0.000 0.450 7 S N 1.557 117.348 115.700 0.151 0.000 2.668 7 S HA 0.538 5.008 4.470 -0.000 0.000 0.277 7 S C -2.749 171.894 174.600 0.072 0.000 1.170 7 S CA -1.290 56.967 58.200 0.095 0.000 0.994 7 S CB 1.329 64.574 63.200 0.074 0.000 1.051 7 S HN 0.363 nan 8.310 nan 0.000 0.484 8 P HA 0.455 nan 4.420 nan 0.000 0.278 8 P C 0.207 177.541 177.300 0.058 0.000 1.266 8 P CA -0.526 62.598 63.100 0.041 0.000 0.807 8 P CB 0.965 32.676 31.700 0.017 0.000 1.094 9 R N 0.620 121.152 120.500 0.053 0.000 2.127 9 R HA 0.122 4.462 4.340 -0.000 0.000 0.217 9 R C -0.208 176.118 176.300 0.044 0.000 1.074 9 R CA 1.161 57.295 56.100 0.058 0.000 0.991 9 R CB -0.442 29.890 30.300 0.054 0.000 0.895 9 R HN 0.452 nan 8.270 nan 0.000 0.450 10 N N -0.166 118.555 118.700 0.034 0.000 2.478 10 N HA 0.275 5.015 4.740 -0.000 0.000 0.291 10 N C -2.115 173.406 175.510 0.020 0.000 1.090 10 N CA -0.579 52.487 53.050 0.028 0.000 0.911 10 N CB 1.785 40.287 38.487 0.026 0.000 1.546 10 N HN -0.010 nan 8.380 nan 0.000 0.500 11 K N 1.486 121.897 120.400 0.018 0.000 2.422 11 K HA 0.650 4.969 4.320 -0.000 0.000 0.251 11 K C -1.564 175.042 176.600 0.011 0.000 0.933 11 K CA -0.681 55.610 56.287 0.007 0.000 0.798 11 K CB 1.688 34.183 32.500 -0.008 0.000 1.238 11 K HN 0.188 nan 8.250 nan 0.000 0.428 12 V N 3.315 123.233 119.914 0.005 0.000 2.334 12 V HA 0.561 4.681 4.120 -0.000 0.000 0.281 12 V C -0.155 175.938 176.094 -0.003 0.000 1.016 12 V CA -0.640 61.664 62.300 0.006 0.000 0.832 12 V CB 0.925 32.751 31.823 0.006 0.000 0.999 12 V HN 0.922 nan 8.190 nan 0.000 0.439 13 A N 5.047 127.864 122.820 -0.005 0.000 2.269 13 A HA 0.900 5.220 4.320 -0.000 0.000 0.327 13 A C -0.519 177.058 177.584 -0.012 0.000 1.112 13 A CA -0.578 51.450 52.037 -0.015 0.000 0.865 13 A CB 1.492 20.478 19.000 -0.025 0.000 1.227 13 A HN 0.574 nan 8.150 nan 0.000 0.498 14 V N 0.720 120.624 119.914 -0.018 0.000 2.547 14 V HA 0.335 4.455 4.120 -0.000 0.000 0.299 14 V C 0.467 176.548 176.094 -0.021 0.000 1.040 14 V CA -0.492 61.798 62.300 -0.016 0.000 0.913 14 V CB 1.663 33.477 31.823 -0.016 0.000 0.992 14 V HN 0.989 nan 8.190 nan 0.000 0.449 15 T N 3.625 118.168 114.554 -0.019 0.000 2.923 15 T HA 0.306 4.656 4.350 -0.000 0.000 0.304 15 T C 1.300 175.983 174.700 -0.028 0.000 1.044 15 T CA 1.271 63.357 62.100 -0.023 0.000 1.141 15 T CB 0.252 69.109 68.868 -0.019 0.000 1.023 15 T HN 1.512 nan 8.240 nan 0.000 0.533 16 G N 2.277 111.055 108.800 -0.037 0.000 2.225 16 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.254 16 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.254 16 G C 0.055 174.930 174.900 -0.043 0.000 0.988 16 G CA 0.331 45.408 45.100 -0.039 0.000 0.625 16 G HN 0.885 nan 8.290 nan 0.000 0.527 17 E N 0.996 121.170 120.200 -0.043 0.000 2.398 17 E HA 0.345 4.695 4.350 -0.000 0.000 0.263 17 E C 0.343 176.907 176.600 -0.061 0.000 1.046 17 E CA -0.379 55.993 56.400 -0.047 0.000 0.908 17 E CB 0.322 29.997 29.700 -0.042 0.000 0.963 17 E HN 0.256 nan 8.360 nan 0.000 0.431 18 K N 3.815 124.178 120.400 -0.062 0.000 2.262 18 K HA 0.226 4.546 4.320 -0.000 0.000 0.282 18 K C -1.507 175.043 176.600 -0.084 0.000 1.066 18 K CA -0.477 55.765 56.287 -0.075 0.000 0.901 18 K CB 0.807 33.268 32.500 -0.065 0.000 1.089 18 K HN 0.281 nan 8.250 nan 0.000 0.476 19 V N 3.747 123.596 119.914 -0.108 0.000 2.487 19 V HA 0.262 4.382 4.120 -0.000 0.000 0.298 19 V C -0.408 175.586 176.094 -0.166 0.000 1.028 19 V CA -0.776 61.449 62.300 -0.125 0.000 0.860 19 V CB 1.888 33.631 31.823 -0.133 0.000 0.991 19 V HN 0.763 nan 8.190 nan 0.000 0.427 20 T N 6.580 121.042 114.554 -0.154 0.000 2.772 20 T HA 0.594 4.944 4.350 -0.000 0.000 0.288 20 T C -0.329 174.254 174.700 -0.195 0.000 0.994 20 T CA -0.289 61.701 62.100 -0.183 0.000 0.951 20 T CB 0.676 69.467 68.868 -0.129 0.000 0.933 20 T HN 0.357 nan 8.240 nan 0.000 0.447 21 L N 2.707 123.740 121.223 -0.317 0.000 2.289 21 L HA 0.552 4.892 4.340 -0.000 0.000 0.285 21 L C 0.451 177.262 176.870 -0.098 0.000 1.049 21 L CA -0.609 54.061 54.840 -0.282 0.000 0.804 21 L CB 1.311 43.003 42.059 -0.611 0.000 1.195 21 L HN 0.533 nan 8.230 nan 0.000 0.428 22 S N 1.536 117.307 115.700 0.117 0.000 2.501 22 S HA 0.502 4.972 4.470 -0.000 0.000 0.301 22 S C -0.930 173.875 174.600 0.341 0.000 1.096 22 S CA -0.516 57.808 58.200 0.207 0.000 1.063 22 S CB 1.826 65.090 63.200 0.106 0.000 1.042 22 S HN 0.699 nan 8.310 nan 0.000 0.494 23 c N 3.676 122.471 118.600 0.325 0.000 2.431 23 c HA 0.705 5.275 4.570 -0.000 0.000 0.321 23 c C -0.611 173.568 174.090 0.148 0.000 1.202 23 c CA -0.753 55.699 56.329 0.205 0.000 1.398 23 c CB 0.128 42.676 42.510 0.063 0.000 2.047 23 c HN 1.009 nan 8.230 nan 0.000 0.465 24 N N 3.240 121.999 118.700 0.099 0.000 2.342 24 N HA 0.690 5.430 4.740 -0.000 0.000 0.293 24 N C -1.067 174.470 175.510 0.045 0.000 1.026 24 N CA -0.194 52.899 53.050 0.072 0.000 0.857 24 N CB 1.319 39.842 38.487 0.059 0.000 1.256 24 N HN 0.790 nan 8.380 nan 0.000 0.484 25 Q N 0.469 120.287 119.800 0.031 0.000 2.347 25 Q HA 0.425 4.765 4.340 -0.000 0.000 0.271 25 Q C -0.907 175.072 176.000 -0.035 0.000 1.064 25 Q CA -0.843 54.958 55.803 -0.003 0.000 0.800 25 Q CB 1.416 30.159 28.738 0.008 0.000 1.304 25 Q HN 0.469 nan 8.270 nan 0.000 0.438 26 T N -1.337 113.175 114.554 -0.070 0.000 3.269 26 T HA 0.302 4.652 4.350 -0.000 0.000 0.269 26 T C -0.096 174.511 174.700 -0.155 0.000 0.993 26 T CA -0.504 61.546 62.100 -0.084 0.000 0.909 26 T CB -0.334 68.498 68.868 -0.060 0.000 1.115 26 T HN 0.547 nan 8.240 nan 0.000 0.543 27 N N 2.425 120.973 118.700 -0.253 0.000 2.336 27 N HA 0.051 4.791 4.740 -0.000 0.000 0.189 27 N C 0.728 175.990 175.510 -0.414 0.000 1.113 27 N CA 0.118 52.877 53.050 -0.486 0.000 0.858 27 N CB -0.189 37.717 38.487 -0.968 0.000 0.970 27 N HN 0.578 nan 8.380 nan 0.000 0.471 28 N N 0.711 119.297 118.700 -0.190 0.000 2.747 28 N HA -0.222 4.518 4.740 -0.000 0.000 0.249 28 N C -1.134 174.409 175.510 0.055 0.000 1.107 28 N CA 0.602 53.618 53.050 -0.056 0.000 0.707 28 N CB -2.135 36.329 38.487 -0.039 0.000 1.054 28 N HN 0.517 nan 8.380 nan 0.000 0.555 29 H N -0.398 118.679 119.070 0.013 0.000 2.548 29 H HA 0.231 4.787 4.556 -0.000 0.000 0.331 29 H C 1.108 176.444 175.328 0.013 0.000 1.093 29 H CA -0.336 55.730 56.048 0.030 0.000 1.367 29 H CB 0.757 30.553 29.762 0.056 0.000 1.455 29 H HN 0.329 nan 8.280 nan 0.000 0.519 30 N N 1.701 120.486 118.700 0.141 0.000 2.300 30 N HA -0.081 4.659 4.740 -0.000 0.000 0.179 30 N C -0.292 175.222 175.510 0.007 0.000 1.016 30 N CA 0.303 53.390 53.050 0.061 0.000 0.876 30 N CB 0.289 38.811 38.487 0.059 0.000 0.979 30 N HN 0.499 nan 8.380 nan 0.000 0.432 31 N N 1.211 119.924 118.700 0.022 0.000 2.426 31 N HA 0.297 5.037 4.740 -0.000 0.000 0.275 31 N C -0.903 174.522 175.510 -0.141 0.000 1.019 31 N CA 0.268 53.267 53.050 -0.085 0.000 0.941 31 N CB 1.793 40.338 38.487 0.096 0.000 1.123 31 N HN 0.049 nan 8.380 nan 0.000 0.486 32 M N 1.980 121.276 119.600 -0.507 0.000 2.518 32 M HA 0.448 4.928 4.480 -0.000 0.000 0.300 32 M C -1.520 174.437 176.300 -0.572 0.000 1.175 32 M CA -0.694 54.382 55.300 -0.373 0.000 0.890 32 M CB 2.046 34.446 32.600 -0.333 0.000 1.710 32 M HN 0.384 nan 8.290 nan 0.000 0.453 33 Y N -0.490 119.860 120.300 0.082 0.000 2.524 33 Y HA 0.471 5.021 4.550 -0.000 0.000 0.347 33 Y C -1.525 174.471 175.900 0.160 0.000 1.005 33 Y CA -0.827 57.401 58.100 0.213 0.000 1.025 33 Y CB 1.589 40.139 38.460 0.150 0.000 1.275 33 Y HN 0.645 nan 8.280 nan 0.000 0.460 34 W N 2.701 124.268 121.300 0.444 0.000 2.475 34 W HA 0.608 5.268 4.660 -0.000 0.000 0.320 34 W C -1.357 175.275 176.519 0.187 0.000 1.022 34 W CA -0.567 56.966 57.345 0.313 0.000 1.240 34 W CB 1.126 30.657 29.460 0.118 0.000 1.328 34 W HN 0.413 nan 8.180 nan 0.000 0.439 35 Y N 2.261 122.904 120.300 0.571 0.000 2.567 35 Y HA 0.653 5.203 4.550 -0.000 0.000 0.333 35 Y C 0.353 176.454 175.900 0.335 0.000 1.106 35 Y CA -1.285 57.054 58.100 0.398 0.000 1.157 35 Y CB 1.810 40.492 38.460 0.369 0.000 1.277 35 Y HN 0.326 nan 8.280 nan 0.000 0.490 36 R N 0.896 121.574 120.500 0.297 0.000 2.744 36 R HA 0.626 4.966 4.340 -0.000 0.000 0.279 36 R C -1.733 174.590 176.300 0.038 0.000 0.977 36 R CA -1.159 54.923 56.100 -0.030 0.000 0.906 36 R CB 2.170 32.225 30.300 -0.408 0.000 1.197 36 R HN 0.674 nan 8.270 nan 0.000 0.463 37 Q N 1.673 121.455 119.800 -0.029 0.000 2.290 37 Q HA 0.207 4.547 4.340 -0.000 0.000 0.269 37 Q C -0.991 174.998 176.000 -0.018 0.000 1.016 37 Q CA -0.565 55.264 55.803 0.044 0.000 0.754 37 Q CB 1.911 30.752 28.738 0.173 0.000 1.247 37 Q HN 0.774 nan 8.270 nan 0.000 0.451 38 D N 1.859 122.260 120.400 0.001 0.000 2.269 38 D HA -0.008 4.632 4.640 -0.000 0.000 0.220 38 D C 0.716 177.034 176.300 0.030 0.000 0.962 38 D CA 1.012 55.011 54.000 -0.003 0.000 0.884 38 D CB 0.542 41.345 40.800 0.006 0.000 1.023 38 D HN 0.476 nan 8.370 nan 0.000 0.484 39 T N -0.521 114.068 114.554 0.058 0.000 3.144 39 T HA 0.268 4.618 4.350 -0.000 0.000 0.249 39 T C 1.256 176.047 174.700 0.152 0.000 1.089 39 T CA 0.697 62.844 62.100 0.079 0.000 0.989 39 T CB 0.248 69.155 68.868 0.064 0.000 0.992 39 T HN 0.334 nan 8.240 nan 0.000 0.540 40 G N 0.657 109.533 108.800 0.126 0.000 2.189 40 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.267 40 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.267 40 G C 0.470 175.411 174.900 0.068 0.000 0.975 40 G CA 0.899 46.070 45.100 0.119 0.000 0.644 40 G HN 0.590 nan 8.290 nan 0.000 0.537 41 H N -0.125 118.941 119.070 -0.007 0.000 5.067 41 H HA 0.297 4.852 4.556 -0.000 0.000 0.118 41 H C 0.733 176.046 175.328 -0.026 0.000 1.355 41 H CA -0.146 55.889 56.048 -0.023 0.000 0.741 41 H CB -0.111 29.640 29.762 -0.019 0.000 1.615 41 H HN 0.351 nan 8.280 nan 0.000 0.266 42 E N 1.557 121.825 120.200 0.113 0.000 2.529 42 E HA -0.026 4.323 4.350 -0.000 0.000 0.259 42 E C -1.055 175.571 176.600 0.044 0.000 0.966 42 E CA -0.153 56.277 56.400 0.050 0.000 0.937 42 E CB 0.303 30.037 29.700 0.057 0.000 0.923 42 E HN 0.131 nan 8.360 nan 0.000 0.468 43 L N 5.710 126.944 121.223 0.018 0.000 2.264 43 L HA 0.374 4.714 4.340 -0.000 0.000 0.289 43 L C 0.225 177.237 176.870 0.237 0.000 1.044 43 L CA 0.000 54.893 54.840 0.088 0.000 0.807 43 L CB 1.152 43.153 42.059 -0.095 0.000 1.192 43 L HN 0.421 nan 8.230 nan 0.000 0.425 44 R N 2.842 123.507 120.500 0.274 0.000 2.514 44 R HA 0.559 4.899 4.340 -0.000 0.000 0.301 44 R C -0.996 175.443 176.300 0.231 0.000 0.962 44 R CA -1.153 55.089 56.100 0.237 0.000 0.882 44 R CB 2.016 32.391 30.300 0.126 0.000 1.143 44 R HN 0.323 nan 8.270 nan 0.000 0.452 45 L N 3.715 124.981 121.223 0.072 0.000 2.319 45 L HA 0.218 4.558 4.340 -0.000 0.000 0.280 45 L C 0.339 177.170 176.870 -0.065 0.000 1.099 45 L CA 0.602 55.306 54.840 -0.228 0.000 0.828 45 L CB 0.617 42.492 42.059 -0.306 0.000 1.150 45 L HN 0.726 nan 8.230 nan 0.000 0.442 46 I N 4.131 124.681 120.570 -0.034 0.000 2.900 46 I HA 0.132 4.302 4.170 -0.000 0.000 0.251 46 I C -0.495 175.608 176.117 -0.023 0.000 1.102 46 I CA 0.082 61.358 61.300 -0.039 0.000 1.457 46 I CB 0.177 38.091 38.000 -0.143 0.000 1.285 46 I HN 0.433 nan 8.210 nan 0.000 0.459 47 Y N -0.464 119.921 120.300 0.142 0.000 2.552 47 Y HA 0.450 5.000 4.550 -0.000 0.000 0.337 47 Y C -1.029 175.129 175.900 0.431 0.000 1.094 47 Y CA -1.326 56.907 58.100 0.223 0.000 1.028 47 Y CB 1.909 40.458 38.460 0.147 0.000 1.321 47 Y HN 0.056 nan 8.280 nan 0.000 0.456 48 Y N -1.027 119.465 120.300 0.320 0.000 2.689 48 Y HA 0.843 5.393 4.550 -0.000 0.000 0.333 48 Y C -1.208 174.490 175.900 -0.335 0.000 1.190 48 Y CA -1.654 56.402 58.100 -0.074 0.000 1.063 48 Y CB 1.703 39.894 38.460 -0.449 0.000 1.294 48 Y HN 0.410 nan 8.280 nan 0.000 0.466 49 S N -0.181 115.071 115.700 -0.747 0.000 2.547 49 S HA 0.453 4.923 4.470 -0.000 0.000 0.281 49 S C -1.132 173.120 174.600 -0.581 0.000 1.118 49 S CA -0.532 57.219 58.200 -0.748 0.000 0.947 49 S CB 0.534 63.111 63.200 -1.038 0.000 1.053 49 S HN 0.640 nan 8.310 nan 0.000 0.482 50 Y N 2.888 123.057 120.300 -0.219 0.000 2.523 50 Y HA 0.447 4.997 4.550 -0.000 0.000 0.279 50 Y C 1.548 177.379 175.900 -0.115 0.000 1.139 50 Y CA 0.651 58.679 58.100 -0.120 0.000 1.296 50 Y CB 0.312 38.740 38.460 -0.054 0.000 1.045 50 Y HN 0.917 nan 8.280 nan 0.000 0.538 51 G N -1.212 107.572 108.800 -0.027 0.000 2.337 51 G HA2 0.408 4.368 3.960 -0.000 0.000 0.298 51 G HA3 0.408 4.368 3.960 -0.000 0.000 0.298 51 G C -1.373 173.498 174.900 -0.047 0.000 1.335 51 G CA -0.742 44.340 45.100 -0.030 0.000 0.875 51 G HN 0.187 nan 8.290 nan 0.000 0.579 52 A N -0.689 122.117 122.820 -0.023 0.000 2.567 52 A HA 0.550 4.870 4.320 -0.000 0.000 0.240 52 A C 1.864 179.449 177.584 0.002 0.000 1.053 52 A CA 2.379 54.412 52.037 -0.007 0.000 0.755 52 A CB -0.411 18.593 19.000 0.007 0.000 0.978 52 A HN 2.914 nan 8.150 nan 0.000 0.507 53 G N 1.111 109.916 108.800 0.009 0.000 2.241 53 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.244 53 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.244 53 G C 0.718 175.627 174.900 0.014 0.000 0.998 53 G CA 0.792 45.901 45.100 0.015 0.000 0.621 53 G HN 1.990 nan 8.290 nan 0.000 0.519 54 S N 0.324 116.024 115.700 -0.000 0.000 2.537 54 S HA 0.693 5.163 4.470 -0.000 0.000 0.275 54 S C -0.154 174.417 174.600 -0.048 0.000 1.272 54 S CA 0.945 59.143 58.200 -0.002 0.000 1.050 54 S CB 1.477 64.702 63.200 0.041 0.000 0.961 54 S HN 0.662 nan 8.310 nan 0.000 0.496 55 T N 4.561 119.098 114.554 -0.028 0.000 3.071 55 T HA 0.430 4.780 4.350 -0.000 0.000 0.311 55 T C -1.849 172.840 174.700 -0.018 0.000 1.042 55 T CA -0.706 61.407 62.100 0.021 0.000 1.028 55 T CB 1.261 70.169 68.868 0.067 0.000 1.068 55 T HN 0.656 nan 8.240 nan 0.000 0.451 56 E N 2.548 122.670 120.200 -0.130 0.000 2.260 56 E HA 0.288 4.638 4.350 -0.000 0.000 0.266 56 E C -0.752 175.609 176.600 -0.398 0.000 0.887 56 E CA -0.815 55.328 56.400 -0.429 0.000 0.777 56 E CB 2.173 31.136 29.700 -1.229 0.000 1.205 56 E HN 0.459 nan 8.360 nan 0.000 0.414 57 K N 1.291 121.487 120.400 -0.341 0.000 2.447 57 K HA 0.229 4.548 4.320 -0.000 0.000 0.281 57 K C 0.792 177.256 176.600 -0.228 0.000 1.031 57 K CA 0.154 56.106 56.287 -0.558 0.000 1.019 57 K CB 0.742 33.053 32.500 -0.315 0.000 0.918 57 K HN 0.602 nan 8.250 nan 0.000 0.476 58 G N 1.896 110.568 108.800 -0.212 0.000 2.666 58 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.207 58 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.207 58 G C 0.200 175.096 174.900 -0.007 0.000 1.481 58 G CA -0.252 44.872 45.100 0.040 0.000 1.071 58 G HN 0.560 nan 8.290 nan 0.000 0.572 59 D N -0.334 120.072 120.400 0.010 0.000 2.234 59 D HA -0.030 4.610 4.640 -0.000 0.000 0.205 59 D C 1.366 177.677 176.300 0.020 0.000 0.962 59 D CA 0.863 54.875 54.000 0.020 0.000 0.855 59 D CB 0.069 40.890 40.800 0.035 0.000 0.951 59 D HN 0.393 nan 8.370 nan 0.000 0.500 60 I N -2.632 117.950 120.570 0.020 0.000 2.956 60 I HA 0.324 4.494 4.170 -0.000 0.000 0.311 60 I C -2.308 173.870 176.117 0.102 0.000 1.436 60 I CA -1.563 59.777 61.300 0.066 0.000 0.872 60 I CB 1.865 39.927 38.000 0.102 0.000 2.099 60 I HN -0.323 nan 8.210 nan 0.000 0.624 61 P HA 0.084 nan 4.420 nan 0.000 0.245 61 P C -0.271 177.182 177.300 0.254 0.000 1.206 61 P CA 0.299 63.412 63.100 0.023 0.000 0.781 61 P CB -0.012 31.515 31.700 -0.288 0.000 0.994 62 D N 0.901 121.410 120.400 0.181 0.000 2.450 62 D HA 0.386 5.026 4.640 -0.000 0.000 0.247 62 D C 1.301 177.609 176.300 0.014 0.000 1.162 62 D CA 1.248 55.309 54.000 0.102 0.000 0.879 62 D CB -0.120 40.712 40.800 0.053 0.000 1.163 62 D HN 0.220 nan 8.370 nan 0.000 0.472 66 K N 1.440 121.861 120.400 0.035 0.000 2.502 66 K HA 0.966 5.285 4.320 -0.000 0.000 0.257 66 K C -1.776 174.503 176.600 -0.534 0.000 0.938 66 K CA -0.684 55.460 56.287 -0.238 0.000 0.819 66 K CB 2.345 34.764 32.500 -0.135 0.000 1.333 66 K HN 0.848 nan 8.250 nan 0.000 0.434 67 A N 1.083 123.438 122.820 -0.774 0.000 2.454 67 A HA 0.693 5.013 4.320 -0.000 0.000 0.302 67 A C -1.440 175.975 177.584 -0.282 0.000 1.079 67 A CA -0.620 51.032 52.037 -0.641 0.000 0.731 67 A CB 2.037 20.531 19.000 -0.843 0.000 1.299 67 A HN 0.471 nan 8.150 nan 0.000 0.413 68 S N -0.496 115.120 115.700 -0.140 0.000 2.619 68 S HA 0.634 5.104 4.470 -0.000 0.000 0.280 68 S C -0.992 173.757 174.600 0.248 0.000 1.150 68 S CA -0.498 57.721 58.200 0.032 0.000 0.978 68 S CB 1.075 64.261 63.200 -0.024 0.000 1.041 68 S HN 0.794 nan 8.310 nan 0.000 0.485 69 R N 5.283 125.935 120.500 0.254 0.000 2.402 69 R HA 0.473 4.813 4.340 -0.000 0.000 0.290 69 R C -2.068 174.294 176.300 0.104 0.000 1.321 69 R CA -1.832 54.411 56.100 0.239 0.000 1.283 69 R CB 0.881 31.233 30.300 0.088 0.000 1.111 69 R HN 0.390 nan 8.270 nan 0.000 0.578 70 P HA 0.026 nan 4.420 nan 0.000 0.224 70 P C -0.440 176.885 177.300 0.042 0.000 1.157 70 P CA 0.568 63.700 63.100 0.053 0.000 0.799 70 P CB 0.524 32.252 31.700 0.047 0.000 0.809 71 S N -2.312 113.418 115.700 0.049 0.000 2.705 71 S HA 0.246 4.716 4.470 -0.000 0.000 0.280 71 S C 0.961 175.580 174.600 0.030 0.000 1.174 71 S CA -0.700 57.521 58.200 0.034 0.000 0.823 71 S CB 1.493 64.713 63.200 0.033 0.000 1.162 71 S HN -0.106 nan 8.310 nan 0.000 0.487 72 Q N 0.263 120.075 119.800 0.020 0.000 2.224 72 Q HA -0.113 4.227 4.340 -0.000 0.000 0.203 72 Q C 1.426 177.438 176.000 0.021 0.000 0.970 72 Q CA 1.798 57.608 55.803 0.012 0.000 0.865 72 Q CB -0.062 28.683 28.738 0.013 0.000 0.922 72 Q HN 0.804 nan 8.270 nan 0.000 0.445 73 E N -0.414 119.805 120.200 0.032 0.000 2.340 73 E HA 0.023 4.373 4.350 -0.000 0.000 0.194 73 E C -0.131 176.513 176.600 0.073 0.000 0.996 73 E CA 0.148 56.572 56.400 0.038 0.000 0.869 73 E CB 0.060 29.774 29.700 0.024 0.000 0.835 73 E HN 0.183 nan 8.360 nan 0.000 0.493 74 N N 0.877 119.635 118.700 0.097 0.000 2.417 74 N HA 0.283 5.023 4.740 -0.000 0.000 0.274 74 N C -1.661 174.007 175.510 0.264 0.000 0.987 74 N CA -0.441 52.699 53.050 0.151 0.000 0.912 74 N CB 1.225 39.779 38.487 0.113 0.000 1.177 74 N HN -0.022 nan 8.380 nan 0.000 0.490 75 F N 2.043 122.056 119.950 0.105 0.000 2.553 75 F HA 0.336 4.863 4.527 -0.000 0.000 0.335 75 F C -0.250 175.774 175.800 0.373 0.000 1.148 75 F CA -1.237 56.865 58.000 0.169 0.000 0.963 75 F CB 0.772 39.839 39.000 0.111 0.000 1.217 75 F HN 0.333 nan 8.300 nan 0.000 0.441 76 S N 5.887 121.615 115.700 0.047 0.000 2.549 76 S HA 0.810 5.280 4.470 -0.000 0.000 0.297 76 S C -1.318 173.009 174.600 -0.456 0.000 1.115 76 S CA -0.741 57.413 58.200 -0.076 0.000 1.059 76 S CB 2.113 65.275 63.200 -0.062 0.000 1.046 76 S HN 0.706 nan 8.310 nan 0.000 0.506 77 L N 2.294 123.096 121.223 -0.701 0.000 2.325 77 L HA 0.615 4.955 4.340 -0.000 0.000 0.281 77 L C -0.580 175.958 176.870 -0.553 0.000 1.004 77 L CA 0.137 54.440 54.840 -0.895 0.000 0.823 77 L CB 1.816 42.885 42.059 -1.650 0.000 1.236 77 L HN 0.896 nan 8.230 nan 0.000 0.415 78 T N 5.925 120.262 114.554 -0.361 0.000 2.794 78 T HA 0.584 4.934 4.350 -0.000 0.000 0.280 78 T C -0.653 173.957 174.700 -0.150 0.000 0.987 78 T CA -0.256 61.703 62.100 -0.234 0.000 0.993 78 T CB 0.924 69.682 68.868 -0.183 0.000 0.939 78 T HN 0.271 nan 8.240 nan 0.000 0.449 79 L N 3.636 124.762 121.223 -0.161 0.000 2.262 79 L HA 0.422 4.761 4.340 -0.000 0.000 0.288 79 L C 1.466 178.252 176.870 -0.141 0.000 1.035 79 L CA -0.246 54.495 54.840 -0.166 0.000 0.820 79 L CB 1.151 43.102 42.059 -0.179 0.000 1.204 79 L HN 0.570 nan 8.230 nan 0.000 0.424 80 E N 1.157 121.279 120.200 -0.130 0.000 2.110 80 E HA -0.092 4.258 4.350 -0.000 0.000 0.193 80 E C 0.329 176.876 176.600 -0.089 0.000 0.988 80 E CA 0.978 57.319 56.400 -0.097 0.000 0.804 80 E CB 0.296 29.948 29.700 -0.080 0.000 0.745 80 E HN 0.408 nan 8.360 nan 0.000 0.458 81 S N -0.682 114.957 115.700 -0.101 0.000 2.423 81 S HA 0.598 5.068 4.470 -0.000 0.000 0.213 81 S C -1.048 173.496 174.600 -0.094 0.000 1.131 81 S CA -0.211 57.939 58.200 -0.083 0.000 1.155 81 S CB 0.177 63.336 63.200 -0.068 0.000 1.202 81 S HN 0.350 nan 8.310 nan 0.000 0.441 82 A N 3.490 126.258 122.820 -0.087 0.000 2.567 82 A HA 0.488 4.808 4.320 -0.000 0.000 0.240 82 A C 0.829 178.375 177.584 -0.063 0.000 1.053 82 A CA 0.654 52.642 52.037 -0.082 0.000 0.755 82 A CB -0.266 18.696 19.000 -0.062 0.000 0.978 82 A HN 1.008 nan 8.150 nan 0.000 0.507 83 T N 0.525 115.040 114.554 -0.065 0.000 2.912 83 T HA 0.626 4.976 4.350 -0.000 0.000 0.288 83 T C -2.170 172.521 174.700 -0.015 0.000 1.030 83 T CA -1.887 60.188 62.100 -0.042 0.000 1.020 83 T CB 1.764 70.600 68.868 -0.053 0.000 1.056 83 T HN 0.233 nan 8.240 nan 0.000 0.480 84 P HA -0.134 nan 4.420 nan 0.000 0.217 84 P C 1.780 179.093 177.300 0.022 0.000 1.148 84 P CA 1.376 64.481 63.100 0.010 0.000 0.828 84 P CB -0.088 31.615 31.700 0.005 0.000 0.783 85 S N -0.989 114.722 115.700 0.017 0.000 2.474 85 S HA -0.159 4.311 4.470 -0.000 0.000 0.235 85 S C 1.627 176.267 174.600 0.066 0.000 0.997 85 S CA 0.773 58.992 58.200 0.032 0.000 0.949 85 S CB -1.048 62.165 63.200 0.022 0.000 0.766 85 S HN 0.281 nan 8.310 nan 0.000 0.517 86 Q N 1.199 121.044 119.800 0.075 0.000 2.322 86 Q HA 0.146 4.486 4.340 -0.000 0.000 0.203 86 Q C -0.376 175.767 176.000 0.239 0.000 0.923 86 Q CA 0.071 55.984 55.803 0.182 0.000 0.949 86 Q CB 0.021 28.817 28.738 0.096 0.000 1.039 86 Q HN 0.411 nan 8.270 nan 0.000 0.496 87 T N 0.906 115.538 114.554 0.129 0.000 2.769 87 T HA 0.264 4.614 4.350 -0.000 0.000 0.293 87 T C -0.195 174.537 174.700 0.053 0.000 0.931 87 T CA 0.215 62.378 62.100 0.105 0.000 1.139 87 T CB 0.725 69.627 68.868 0.056 0.000 0.881 87 T HN 0.033 nan 8.240 nan 0.000 0.532 88 S N 2.056 117.776 115.700 0.034 0.000 2.643 88 S HA 0.430 4.900 4.470 -0.000 0.000 0.266 88 S C -1.394 173.095 174.600 -0.185 0.000 1.130 88 S CA -0.768 57.333 58.200 -0.166 0.000 0.817 88 S CB 0.916 63.841 63.200 -0.458 0.000 1.107 88 S HN 0.389 nan 8.310 nan 0.000 0.471 89 V N 3.161 122.924 119.914 -0.253 0.000 2.364 89 V HA 0.437 4.557 4.120 -0.000 0.000 0.272 89 V C -1.181 174.627 176.094 -0.476 0.000 1.036 89 V CA -0.178 61.943 62.300 -0.298 0.000 0.880 89 V CB 0.116 31.784 31.823 -0.257 0.000 0.991 89 V HN 0.736 nan 8.190 nan 0.000 0.460 90 Y N 4.607 124.739 120.300 -0.280 0.000 2.328 90 Y HA 0.612 5.161 4.550 -0.000 0.000 0.337 90 Y C -0.235 175.606 175.900 -0.098 0.000 1.008 90 Y CA -0.496 57.580 58.100 -0.040 0.000 1.129 90 Y CB 1.455 39.968 38.460 0.088 0.000 1.185 90 Y HN 0.521 nan 8.280 nan 0.000 0.476 91 F N 2.508 122.779 119.950 0.535 0.000 2.477 91 F HA 0.398 4.925 4.527 -0.000 0.000 0.335 91 F C -0.037 175.945 175.800 0.305 0.000 1.130 91 F CA -0.887 57.343 58.000 0.383 0.000 0.948 91 F CB 1.012 40.154 39.000 0.237 0.000 1.154 91 F HN 0.443 nan 8.300 nan 0.000 0.439 92 c N 3.616 122.239 118.600 0.039 0.000 2.539 92 c HA 0.903 5.473 4.570 -0.000 0.000 0.392 92 c C 0.100 174.216 174.090 0.043 0.000 1.269 92 c CA -0.051 56.010 56.329 -0.447 0.000 2.250 92 c CB -0.561 41.412 42.510 -0.894 0.000 2.584 92 c HN 0.935 nan 8.230 nan 0.000 0.589 93 A N 3.628 126.462 122.820 0.024 0.000 2.556 93 A HA 0.873 5.193 4.320 -0.000 0.000 0.294 93 A C -0.525 177.126 177.584 0.112 0.000 1.091 93 A CA -0.057 51.945 52.037 -0.058 0.000 0.704 93 A CB 1.576 20.257 19.000 -0.531 0.000 1.300 93 A HN 1.638 nan 8.150 nan 0.000 0.406 94 S N -0.255 115.508 115.700 0.106 0.000 2.599 94 S HA 0.941 5.411 4.470 -0.000 0.000 0.287 94 S C -0.275 174.452 174.600 0.212 0.000 1.105 94 S CA -0.149 58.203 58.200 0.254 0.000 0.899 94 S CB 1.852 65.249 63.200 0.328 0.000 1.100 94 S HN 2.323 nan 8.310 nan 0.000 0.482 95 G N -0.851 107.990 108.800 0.068 0.000 2.755 95 G HA2 0.556 4.516 3.960 -0.000 0.000 0.297 95 G HA3 0.556 4.516 3.960 -0.000 0.000 0.297 95 G C 0.039 174.633 174.900 -0.510 0.000 1.441 95 G CA -0.296 44.602 45.100 -0.337 0.000 0.964 95 G HN 1.246 nan 8.290 nan 0.000 0.540 96 G N -0.799 107.536 108.800 -0.775 0.000 3.337 96 G HA2 0.604 4.564 3.960 -0.000 0.000 0.246 96 G HA3 0.604 4.564 3.960 -0.000 0.000 0.246 96 G C 0.721 175.556 174.900 -0.108 0.000 1.131 96 G CA 0.321 45.253 45.100 -0.280 0.000 0.773 96 G HN 1.934 nan 8.290 nan 0.000 0.544 97 G N -1.342 107.387 108.800 -0.118 0.000 2.760 97 G HA2 0.554 4.514 3.960 -0.000 0.000 0.540 97 G HA3 0.554 4.514 3.960 -0.000 0.000 0.540 97 G C 0.220 175.069 174.900 -0.085 0.000 1.476 97 G CA 0.054 45.119 45.100 -0.057 0.000 0.949 97 G HN 1.924 nan 8.290 nan 0.000 0.633 106 L N 1.325 122.149 121.223 -0.665 0.000 2.342 106 L HA 0.734 5.074 4.340 -0.000 0.000 0.271 106 L C -1.245 175.068 176.870 -0.928 0.000 1.008 106 L CA -0.841 53.546 54.840 -0.756 0.000 0.818 106 L CB 1.349 42.926 42.059 -0.805 0.000 1.296 106 L HN 0.787 nan 8.230 nan 0.000 0.427 107 Y N 2.236 122.313 120.300 -0.372 0.000 2.328 107 Y HA 0.541 5.091 4.550 -0.000 0.000 0.336 107 Y C -0.447 175.274 175.900 -0.298 0.000 0.960 107 Y CA -0.567 57.396 58.100 -0.228 0.000 1.134 107 Y CB 1.057 39.497 38.460 -0.033 0.000 1.166 107 Y HN 0.288 nan 8.280 nan 0.000 0.464 108 F N 1.203 121.194 119.950 0.069 0.000 2.377 108 F HA 0.623 5.150 4.527 -0.000 0.000 0.328 108 F C 1.182 177.031 175.800 0.082 0.000 1.094 108 F CA -0.573 57.443 58.000 0.027 0.000 1.093 108 F CB 1.039 39.958 39.000 -0.135 0.000 1.214 108 F HN 0.611 nan 8.300 nan 0.000 0.518 109 G N 0.272 109.268 108.800 0.327 0.000 2.588 109 G HA2 0.396 4.356 3.960 -0.000 0.000 0.278 109 G HA3 0.396 4.356 3.960 -0.000 0.000 0.278 109 G C 0.652 175.761 174.900 0.348 0.000 1.307 109 G CA -0.136 45.126 45.100 0.269 0.000 1.016 109 G HN 0.848 nan 8.290 nan 0.000 0.503 110 A N -1.483 121.504 122.820 0.278 0.000 2.016 110 A HA 0.537 4.857 4.320 -0.000 0.000 0.217 110 A C 1.404 179.236 177.584 0.412 0.000 1.162 110 A CA 1.635 53.840 52.037 0.280 0.000 0.662 110 A CB -0.692 18.411 19.000 0.172 0.000 0.812 110 A HN 2.481 nan 8.150 nan 0.000 0.450 111 G N -3.035 105.960 108.800 0.324 0.000 2.484 111 G HA2 0.263 4.223 3.960 -0.000 0.000 0.685 111 G HA3 0.263 4.223 3.960 -0.000 0.000 0.685 111 G C -0.648 174.246 174.900 -0.010 0.000 1.294 111 G CA -0.326 44.759 45.100 -0.024 0.000 0.879 111 G HN 0.502 nan 8.290 nan 0.000 0.646 112 T N 2.025 116.538 114.554 -0.068 0.000 2.892 112 T HA 0.471 4.821 4.350 -0.000 0.000 0.311 112 T C 0.404 175.127 174.700 0.038 0.000 1.033 112 T CA -0.628 61.503 62.100 0.052 0.000 0.991 112 T CB 0.723 69.679 68.868 0.146 0.000 0.981 112 T HN 0.580 nan 8.240 nan 0.000 0.457 113 R N 2.747 123.261 120.500 0.022 0.000 2.288 113 R HA 0.333 4.673 4.340 -0.000 0.000 0.330 113 R C -0.697 175.643 176.300 0.066 0.000 1.069 113 R CA -0.632 55.486 56.100 0.029 0.000 0.941 113 R CB 0.528 30.838 30.300 0.018 0.000 0.998 113 R HN 0.325 nan 8.270 nan 0.000 0.452 114 L N 2.352 123.645 121.223 0.116 0.000 2.298 114 L HA 0.326 4.665 4.340 -0.000 0.000 0.284 114 L C -0.746 176.180 176.870 0.093 0.000 1.013 114 L CA 0.054 54.967 54.840 0.121 0.000 0.824 114 L CB 1.929 44.112 42.059 0.206 0.000 1.221 114 L HN 0.414 nan 8.230 nan 0.000 0.418 115 S N 3.338 119.070 115.700 0.054 0.000 2.501 115 S HA 0.772 5.242 4.470 -0.000 0.000 0.301 115 S C -0.853 173.765 174.600 0.030 0.000 1.096 115 S CA -0.592 57.631 58.200 0.039 0.000 1.063 115 S CB 1.980 65.196 63.200 0.026 0.000 1.042 115 S HN 0.392 nan 8.310 nan 0.000 0.494 116 V N 3.485 123.415 119.914 0.026 0.000 2.448 116 V HA 0.452 4.572 4.120 -0.000 0.000 0.295 116 V C -0.776 175.323 176.094 0.008 0.000 1.025 116 V CA -0.723 61.586 62.300 0.014 0.000 0.859 116 V CB 1.480 33.312 31.823 0.015 0.000 0.988 116 V HN 0.701 nan 8.190 nan 0.000 0.431 117 L N 4.783 126.008 121.223 0.002 0.000 2.282 117 L HA 0.599 4.939 4.340 -0.000 0.000 0.288 117 L C 0.275 177.143 176.870 -0.003 0.000 1.033 117 L CA 0.564 55.404 54.840 0.001 0.000 0.807 117 L CB 1.820 43.879 42.059 0.000 0.000 1.209 117 L HN 0.607 nan 8.230 nan 0.000 0.423 118 S N 3.410 119.108 115.700 -0.002 0.000 2.415 118 S HA 0.502 4.972 4.470 -0.000 0.000 0.313 118 S C -0.109 174.489 174.600 -0.004 0.000 1.067 118 S CA -0.324 57.874 58.200 -0.004 0.000 1.099 118 S CB 0.640 63.838 63.200 -0.003 0.000 0.991 118 S HN 0.789 nan 8.310 nan 0.000 0.491 119 S N 0.000 115.697 115.700 -0.005 0.000 2.498 119 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 119 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 119 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 119 S HN 0.000 nan 8.310 nan 0.000 0.517