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 1hxw_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMNLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.308 177.300 0.013 0.000 1.155 1 P CA 0.000 63.111 63.100 0.018 0.000 0.800 1 P CB 0.000 31.707 31.700 0.011 0.000 0.726 2 Q N 0.839 120.652 119.800 0.021 0.000 2.325 2 Q HA 0.353 nan 4.340 nan 0.000 0.262 2 Q C -0.668 175.351 176.000 0.032 0.000 0.968 2 Q CA -0.313 55.507 55.803 0.027 0.000 0.877 2 Q CB 1.073 29.832 28.738 0.034 0.000 1.253 2 Q HN 0.101 8.385 8.270 0.023 0.000 0.448 3 I N 5.536 126.125 120.570 0.031 0.000 2.355 3 I HA 0.143 nan 4.170 nan 0.000 0.288 3 I C -0.302 175.849 176.117 0.057 0.000 0.999 3 I CA -0.394 60.929 61.300 0.038 0.000 1.163 3 I CB 0.490 38.502 38.000 0.020 0.000 1.316 3 I HN 0.135 8.361 8.210 0.027 0.000 0.454 4 T N 4.078 118.688 114.554 0.094 0.000 2.874 4 T HA 0.247 nan 4.350 nan 0.000 0.281 4 T C 0.278 175.046 174.700 0.113 0.000 0.994 4 T CA -1.192 60.986 62.100 0.130 0.000 1.015 4 T CB 1.413 70.447 68.868 0.276 0.000 1.028 4 T HN 0.149 8.449 8.240 0.100 0.000 0.523 5 L N -1.049 120.204 121.223 0.050 0.000 2.910 5 L HA 0.305 nan 4.340 nan 0.000 0.252 5 L C 0.274 177.143 176.870 -0.001 0.000 1.195 5 L CA 0.133 54.973 54.840 -0.000 0.000 1.003 5 L CB -0.418 41.599 42.059 -0.069 0.000 1.328 5 L HN 0.499 8.729 8.230 0.000 0.000 0.540 6 W N -0.435 120.858 121.300 -0.012 0.000 2.392 6 W HA -0.248 nan 4.660 nan 0.000 0.279 6 W C 0.456 176.968 176.519 -0.012 0.000 1.225 6 W CA 1.593 58.931 57.345 -0.011 0.000 1.233 6 W CB 0.033 29.488 29.460 -0.008 0.000 1.122 6 W HN -0.007 8.315 8.180 0.345 0.065 0.561 7 Q N -1.838 118.093 119.800 0.218 0.000 2.445 7 Q HA 0.212 nan 4.340 nan 0.000 0.281 7 Q C -1.086 174.955 176.000 0.068 0.000 1.101 7 Q CA -1.537 54.339 55.803 0.120 0.000 0.833 7 Q CB 2.286 31.082 28.738 0.096 0.000 1.416 7 Q HN -0.780 7.601 8.270 0.217 0.019 0.451 8 R N 1.616 122.141 120.500 0.041 0.000 2.538 8 R HA 0.012 nan 4.340 nan 0.000 0.282 8 R C -1.373 174.939 176.300 0.020 0.000 1.009 8 R CA -0.986 55.126 56.100 0.020 0.000 1.063 8 R CB -0.412 29.895 30.300 0.012 0.000 0.945 8 R HN 0.272 8.567 8.270 0.042 0.000 0.414 9 P HA 0.048 nan 4.420 nan 0.000 0.237 9 P C -1.976 175.325 177.300 0.001 0.000 1.788 9 P CA -0.302 62.803 63.100 0.009 0.000 1.061 9 P CB -0.886 30.816 31.700 0.004 0.000 1.967 10 L N 2.927 124.152 121.223 0.003 0.000 2.292 10 L HA 0.566 nan 4.340 nan 0.000 0.284 10 L C -0.637 176.231 176.870 -0.002 0.000 1.065 10 L CA -0.416 54.424 54.840 -0.001 0.000 0.806 10 L CB 1.154 43.213 42.059 0.001 0.000 1.175 10 L HN -0.496 7.711 8.230 0.009 0.029 0.431 11 V N -0.945 118.965 119.914 -0.006 0.000 3.130 11 V HA 0.659 nan 4.120 nan 0.000 0.310 11 V C -1.494 174.596 176.094 -0.006 0.000 1.158 11 V CA -2.737 59.559 62.300 -0.007 0.000 1.029 11 V CB 4.371 36.185 31.823 -0.016 0.000 1.057 11 V HN 0.632 8.817 8.190 -0.008 0.000 0.436 12 T N 4.036 118.588 114.554 -0.003 0.000 2.817 12 T HA 0.633 nan 4.350 nan 0.000 0.293 12 T C -0.757 173.943 174.700 -0.001 0.000 0.964 12 T CA 0.820 62.919 62.100 -0.001 0.000 1.085 12 T CB -0.335 68.534 68.868 0.002 0.000 0.921 12 T HN 0.410 8.650 8.240 -0.001 0.000 0.502 13 I N -0.576 119.992 120.570 -0.003 0.000 2.648 13 I HA 0.978 nan 4.170 nan 0.000 0.304 13 I C -2.161 173.954 176.117 -0.003 0.000 1.009 13 I CA -2.373 58.925 61.300 -0.002 0.000 1.114 13 I CB 2.471 40.467 38.000 -0.007 0.000 1.293 13 I HN 0.866 8.959 8.210 -0.006 0.114 0.449 14 K N 3.469 123.869 120.400 -0.001 0.000 2.358 14 K HA 0.764 nan 4.320 nan 0.000 0.260 14 K C -2.303 174.291 176.600 -0.010 0.000 0.956 14 K CA -1.218 55.066 56.287 -0.005 0.000 0.834 14 K CB 3.142 35.643 32.500 0.001 0.000 1.102 14 K HN 0.335 8.587 8.250 0.004 0.000 0.431 15 I N 4.823 125.382 120.570 -0.020 0.000 2.610 15 I HA 0.314 nan 4.170 nan 0.000 0.289 15 I C -1.151 174.941 176.117 -0.042 0.000 1.163 15 I CA -0.779 60.502 61.300 -0.032 0.000 1.044 15 I CB 3.029 41.006 38.000 -0.039 0.000 1.251 15 I HN 0.673 8.870 8.210 -0.021 0.000 0.424 16 G N 8.964 117.736 108.800 -0.047 0.000 2.390 16 G HA2 -0.457 nan 3.960 nan 0.000 0.299 16 G HA3 -0.457 nan 3.960 nan 0.000 0.299 16 G C 0.331 175.208 174.900 -0.038 0.000 1.002 16 G CA 0.996 46.065 45.100 -0.053 0.000 0.979 16 G HN 1.053 9.317 8.290 -0.043 0.000 0.513 17 G N -2.606 106.178 108.800 -0.026 0.000 2.175 17 G HA2 -0.548 nan 3.960 nan 0.000 0.265 17 G HA3 -0.548 nan 3.960 nan 0.000 0.265 17 G C -0.459 174.430 174.900 -0.018 0.000 0.979 17 G CA 0.232 45.321 45.100 -0.019 0.000 0.663 17 G HN 0.303 8.565 8.290 -0.025 0.012 0.533 18 Q N -0.878 118.909 119.800 -0.022 0.000 2.345 18 Q HA 0.275 nan 4.340 nan 0.000 0.268 18 Q C -1.077 174.912 176.000 -0.017 0.000 1.054 18 Q CA -1.680 54.111 55.803 -0.019 0.000 0.835 18 Q CB 3.003 31.726 28.738 -0.024 0.000 1.339 18 Q HN -0.235 7.859 8.270 -0.027 0.159 0.447 19 L N 2.552 123.768 121.223 -0.013 0.000 2.305 19 L HA 0.370 nan 4.340 nan 0.000 0.281 19 L C -0.333 176.530 176.870 -0.012 0.000 1.085 19 L CA 0.000 54.835 54.840 -0.010 0.000 0.813 19 L CB 0.522 42.578 42.059 -0.006 0.000 1.157 19 L HN 0.335 8.558 8.230 -0.012 0.000 0.436 20 K N 2.824 123.217 120.400 -0.012 0.000 2.378 20 K HA 0.346 nan 4.320 nan 0.000 0.244 20 K C -2.047 174.547 176.600 -0.010 0.000 1.039 20 K CA -2.169 54.111 56.287 -0.013 0.000 0.863 20 K CB 3.963 36.453 32.500 -0.018 0.000 1.326 20 K HN 0.731 8.869 8.250 -0.011 0.106 0.460 21 E N -0.646 119.548 120.200 -0.010 0.000 2.179 21 E HA 0.598 nan 4.350 nan 0.000 0.275 21 E C -1.905 174.689 176.600 -0.010 0.000 0.945 21 E CA -1.370 55.025 56.400 -0.008 0.000 0.792 21 E CB 1.642 31.338 29.700 -0.007 0.000 1.125 21 E HN 0.159 8.512 8.360 -0.012 0.000 0.397 22 A N 3.954 126.768 122.820 -0.010 0.000 2.606 22 A HA 0.556 nan 4.320 nan 0.000 0.293 22 A C -2.606 174.972 177.584 -0.011 0.000 1.082 22 A CA -1.214 50.816 52.037 -0.012 0.000 0.685 22 A CB 3.765 22.757 19.000 -0.013 0.000 1.284 22 A HN 0.841 8.985 8.150 -0.009 0.000 0.408 23 L N 0.172 121.387 121.223 -0.012 0.000 2.305 23 L HA 0.605 nan 4.340 nan 0.000 0.281 23 L C -1.389 175.472 176.870 -0.014 0.000 1.085 23 L CA -1.350 53.482 54.840 -0.012 0.000 0.813 23 L CB 2.014 44.065 42.059 -0.013 0.000 1.157 23 L HN 0.506 8.619 8.230 -0.014 0.110 0.436 24 L N 6.597 127.812 121.223 -0.015 0.000 2.385 24 L HA 0.085 nan 4.340 nan 0.000 0.281 24 L C -0.892 175.968 176.870 -0.016 0.000 1.106 24 L CA 0.159 54.989 54.840 -0.017 0.000 0.856 24 L CB -0.774 41.273 42.059 -0.020 0.000 1.186 24 L HN 0.577 8.799 8.230 -0.013 0.000 0.453 25 D N 5.086 125.476 120.400 -0.016 0.000 2.461 25 D HA 0.281 nan 4.640 nan 0.000 0.240 25 D C 0.694 176.985 176.300 -0.016 0.000 1.094 25 D CA -1.163 52.826 54.000 -0.018 0.000 0.868 25 D CB 1.999 42.787 40.800 -0.020 0.000 1.062 25 D HN 0.149 8.510 8.370 -0.016 0.000 0.530 26 T N 1.186 115.731 114.554 -0.015 0.000 3.072 26 T HA 0.016 nan 4.350 nan 0.000 0.266 26 T C 0.822 175.514 174.700 -0.013 0.000 1.127 26 T CA 1.426 63.520 62.100 -0.010 0.000 1.107 26 T CB -0.315 68.549 68.868 -0.006 0.000 0.910 26 T HN 0.448 8.678 8.240 -0.017 0.000 0.513 27 G N 0.712 109.500 108.800 -0.020 0.000 3.088 27 G HA2 0.124 nan 3.960 nan 0.000 0.217 27 G HA3 0.124 nan 3.960 nan 0.000 0.217 27 G C -1.616 173.269 174.900 -0.025 0.000 1.159 27 G CA -0.470 44.616 45.100 -0.023 0.000 0.760 27 G HN -0.438 8.018 8.290 -0.022 -0.179 0.550 28 A N 0.592 123.398 122.820 -0.023 0.000 2.271 28 A HA 0.348 nan 4.320 nan 0.000 0.317 28 A C -0.618 176.956 177.584 -0.016 0.000 1.245 28 A CA -1.375 50.647 52.037 -0.026 0.000 0.857 28 A CB 1.392 20.376 19.000 -0.026 0.000 1.175 28 A HN -0.584 7.509 8.150 -0.019 0.046 0.512 29 D N 3.684 124.075 120.400 -0.015 0.000 2.178 29 D HA -0.281 nan 4.640 nan 0.000 0.201 29 D C -0.279 176.021 176.300 -0.001 0.000 0.980 29 D CA 2.413 56.410 54.000 -0.005 0.000 0.842 29 D CB 0.056 40.855 40.800 -0.001 0.000 0.948 29 D HN 0.591 8.948 8.370 -0.022 0.000 0.472 30 D N -4.543 115.854 120.400 -0.005 0.000 2.340 30 D HA 0.164 nan 4.640 nan 0.000 0.243 30 D C -0.694 175.605 176.300 -0.002 0.000 0.988 30 D CA -0.842 53.159 54.000 0.002 0.000 0.959 30 D CB 2.437 43.238 40.800 0.002 0.000 1.226 30 D HN -0.560 7.759 8.370 -0.014 0.043 0.509 31 T N 2.394 116.952 114.554 0.007 0.000 2.767 31 T HA 0.258 nan 4.350 nan 0.000 0.284 31 T C -1.177 173.527 174.700 0.006 0.000 0.973 31 T CA 0.054 62.156 62.100 0.004 0.000 0.996 31 T CB 0.890 69.764 68.868 0.010 0.000 0.927 31 T HN 0.367 8.617 8.240 0.015 0.000 0.456 32 V N 7.652 127.564 119.914 -0.004 0.000 2.524 32 V HA 0.800 nan 4.120 nan 0.000 0.297 32 V C -1.852 174.236 176.094 -0.011 0.000 1.035 32 V CA -0.416 61.881 62.300 -0.006 0.000 0.867 32 V CB 1.905 33.718 31.823 -0.017 0.000 1.004 32 V HN 0.951 9.136 8.190 -0.008 0.000 0.426 33 L N 4.764 125.981 121.223 -0.010 0.000 2.342 33 L HA 0.747 nan 4.340 nan 0.000 0.271 33 L C -0.535 176.322 176.870 -0.021 0.000 1.008 33 L CA -1.846 52.984 54.840 -0.017 0.000 0.818 33 L CB 2.929 44.974 42.059 -0.023 0.000 1.296 33 L HN 0.878 9.107 8.230 -0.002 0.000 0.427 34 E N 2.353 122.538 120.200 -0.024 0.000 2.458 34 E HA -0.268 nan 4.350 nan 0.000 0.264 34 E C -0.678 175.903 176.600 -0.032 0.000 1.097 34 E CA 0.156 56.540 56.400 -0.026 0.000 0.973 34 E CB 0.382 30.067 29.700 -0.024 0.000 0.963 34 E HN -0.099 8.565 8.360 -0.023 -0.318 0.451 35 E N 0.639 120.819 120.200 -0.034 0.000 2.585 35 E HA -0.225 nan 4.350 nan 0.000 0.252 35 E C -0.975 175.600 176.600 -0.042 0.000 0.981 35 E CA 1.468 57.844 56.400 -0.041 0.000 0.943 35 E CB -0.082 29.596 29.700 -0.038 0.000 0.923 35 E HN 0.310 8.652 8.360 -0.031 0.000 0.486 36 M N -1.291 118.277 119.600 -0.054 0.000 2.682 36 M HA 0.227 nan 4.480 nan 0.000 0.272 36 M C -2.279 173.972 176.300 -0.081 0.000 1.232 36 M CA -0.885 54.377 55.300 -0.063 0.000 0.849 36 M CB 3.519 36.076 32.600 -0.073 0.000 1.695 36 M HN -0.474 7.782 8.290 -0.057 0.000 0.481 37 N N 0.674 119.327 118.700 -0.078 0.000 2.444 37 N HA 0.108 nan 4.740 nan 0.000 0.271 37 N C -0.668 174.746 175.510 -0.160 0.000 1.069 37 N CA -0.010 52.992 53.050 -0.080 0.000 0.965 37 N CB 0.083 38.547 38.487 -0.038 0.000 1.092 37 N HN 0.077 8.417 8.380 -0.068 0.000 0.476 38 L N 3.882 124.947 121.223 -0.263 0.000 2.409 38 L HA 0.366 nan 4.340 nan 0.000 0.262 38 L C -1.990 174.726 176.870 -0.257 0.000 0.992 38 L CA -2.919 51.654 54.840 -0.445 0.000 0.817 38 L CB 3.489 44.910 42.059 -1.064 0.000 1.350 38 L HN 0.211 8.340 8.230 -0.168 0.000 0.411 39 P HA 0.162 nan 4.420 nan 0.000 0.279 39 P C -1.316 176.094 177.300 0.184 0.000 1.239 39 P CA -0.264 62.865 63.100 0.049 0.000 0.789 39 P CB 0.685 32.397 31.700 0.021 0.000 0.933 40 G N 1.579 110.564 108.800 0.309 0.000 2.359 40 G HA2 -0.098 nan 3.960 nan 0.000 0.303 40 G HA3 -0.098 nan 3.960 nan 0.000 0.303 40 G C -2.329 172.777 174.900 0.344 0.000 1.293 40 G CA -0.471 44.825 45.100 0.327 0.000 0.964 40 G HN 0.159 8.630 8.290 0.301 0.000 0.531 41 R N -0.925 119.684 120.500 0.182 0.000 2.536 41 R HA 0.350 nan 4.340 nan 0.000 0.279 41 R C -1.137 175.151 176.300 -0.019 0.000 1.001 41 R CA -0.981 55.096 56.100 -0.039 0.000 1.027 41 R CB 1.476 31.712 30.300 -0.107 0.000 1.096 41 R HN 0.110 8.491 8.270 0.185 0.000 0.502 42 W N -2.624 118.512 121.300 -0.274 0.000 3.032 42 W HA 0.476 nan 4.660 nan 0.000 0.341 42 W C -1.821 174.542 176.519 -0.261 0.000 1.202 42 W CA -1.924 55.136 57.345 -0.475 0.000 1.132 42 W CB 1.870 30.649 29.460 -1.134 0.000 1.465 42 W HN -0.106 7.424 8.180 -1.084 0.000 0.576 43 K N -0.715 119.782 120.400 0.163 0.000 2.371 43 K HA 0.566 nan 4.320 nan 0.000 0.251 43 K C -2.185 174.603 176.600 0.313 0.000 0.934 43 K CA -3.303 53.038 56.287 0.090 0.000 0.798 43 K CB 2.595 35.115 32.500 0.033 0.000 1.204 43 K HN 0.157 8.531 8.250 0.206 0.000 0.427 44 P HA 0.364 nan 4.420 nan 0.000 0.275 44 P C -1.594 175.779 177.300 0.121 0.000 1.228 44 P CA -0.406 62.829 63.100 0.226 0.000 0.786 44 P CB 0.655 32.481 31.700 0.211 0.000 0.927 45 K N 1.908 122.368 120.400 0.100 0.000 2.536 45 K HA 0.270 nan 4.320 nan 0.000 0.269 45 K C -2.016 174.638 176.600 0.089 0.000 0.965 45 K CA -0.782 55.555 56.287 0.084 0.000 0.860 45 K CB 3.771 36.316 32.500 0.074 0.000 1.423 45 K HN 0.233 8.540 8.250 0.095 0.000 0.438 46 M N 3.278 122.948 119.600 0.117 0.000 2.253 46 M HA 0.741 nan 4.480 nan 0.000 0.314 46 M C -0.899 175.535 176.300 0.223 0.000 1.019 46 M CA -1.309 54.100 55.300 0.183 0.000 0.932 46 M CB 1.399 34.130 32.600 0.218 0.000 1.606 46 M HN 0.065 8.424 8.290 0.116 0.000 0.430 47 I N -2.388 118.263 120.570 0.134 0.000 2.646 47 I HA 0.665 nan 4.170 nan 0.000 0.299 47 I C -2.462 173.394 176.117 -0.435 0.000 1.036 47 I CA -2.236 59.033 61.300 -0.051 0.000 1.074 47 I CB 3.191 41.145 38.000 -0.076 0.000 1.258 47 I HN 0.488 8.765 8.210 0.112 0.000 0.430 48 G N 1.214 109.412 108.800 -1.003 0.000 2.733 48 G HA2 0.737 nan 3.960 nan 0.000 0.288 48 G HA3 0.737 nan 3.960 nan 0.000 0.288 48 G C -1.597 172.862 174.900 -0.734 0.000 1.373 48 G CA -1.068 43.073 45.100 -1.598 0.000 0.895 48 G HN 0.269 8.171 8.290 -0.647 0.000 0.479 49 G N -1.797 106.697 108.800 -0.510 0.000 2.562 49 G HA2 0.264 nan 3.960 nan 0.000 0.190 49 G HA3 0.264 nan 3.960 nan 0.000 0.190 49 G C -1.311 173.503 174.900 -0.144 0.000 1.196 49 G CA -0.184 44.770 45.100 -0.243 0.000 0.986 49 G HN -0.481 7.499 8.290 -0.517 0.000 0.512 50 I N 1.497 122.014 120.570 -0.088 0.000 2.598 50 I HA -0.204 nan 4.170 nan 0.000 0.284 50 I C 0.587 176.679 176.117 -0.041 0.000 1.140 50 I CA 2.413 63.685 61.300 -0.047 0.000 1.420 50 I CB -0.317 37.661 38.000 -0.037 0.000 1.387 50 I HN 0.363 8.521 8.210 -0.087 0.000 0.553 51 G N 6.479 115.271 108.800 -0.013 0.000 2.194 51 G HA2 -0.253 nan 3.960 nan 0.000 0.236 51 G HA3 -0.253 nan 3.960 nan 0.000 0.236 51 G C -0.638 174.278 174.900 0.027 0.000 0.987 51 G CA -0.705 44.396 45.100 0.002 0.000 0.635 51 G HN 0.545 8.834 8.290 -0.001 0.000 0.520 52 G N -0.176 108.645 108.800 0.034 0.000 2.409 52 G HA2 -0.213 nan 3.960 nan 0.000 0.421 52 G HA3 -0.213 nan 3.960 nan 0.000 0.421 52 G C -2.026 172.905 174.900 0.053 0.000 1.259 52 G CA -0.595 44.596 45.100 0.151 0.000 1.011 52 G HN -0.528 7.697 8.290 -0.010 0.059 0.497 53 F N 0.447 120.397 119.950 0.000 0.000 2.432 53 F HA 0.756 nan 4.527 nan 0.000 0.329 53 F C 0.210 176.011 175.800 0.001 0.000 1.076 53 F CA -1.578 56.423 58.000 0.001 0.000 1.018 53 F CB 2.328 41.330 39.000 0.003 0.000 1.201 53 F HN -0.180 8.376 8.300 0.427 0.000 0.489 54 I N -3.149 117.486 120.570 0.108 0.000 2.828 54 I HA 0.572 nan 4.170 nan 0.000 0.302 54 I C -2.314 173.849 176.117 0.076 0.000 1.101 54 I CA -1.697 59.644 61.300 0.068 0.000 1.031 54 I CB 3.992 41.999 38.000 0.012 0.000 1.231 54 I HN 0.913 9.155 8.210 0.053 0.000 0.427 55 K N 3.907 124.340 120.400 0.055 0.000 2.185 55 K HA 0.595 nan 4.320 nan 0.000 0.269 55 K C -1.599 175.008 176.600 0.011 0.000 0.987 55 K CA -1.086 55.230 56.287 0.048 0.000 0.865 55 K CB 1.437 33.965 32.500 0.046 0.000 1.090 55 K HN -0.136 8.139 8.250 0.042 0.000 0.450 56 V N 0.131 120.051 119.914 0.010 0.000 3.074 56 V HA 0.735 nan 4.120 nan 0.000 0.314 56 V C -1.908 174.154 176.094 -0.053 0.000 1.117 56 V CA -3.184 59.101 62.300 -0.026 0.000 1.014 56 V CB 4.036 35.858 31.823 -0.003 0.000 1.057 56 V HN 0.966 9.177 8.190 0.035 0.000 0.438 57 R N -1.148 119.265 120.500 -0.144 0.000 2.294 57 R HA 0.469 nan 4.340 nan 0.000 0.319 57 R C -1.327 174.920 176.300 -0.089 0.000 0.984 57 R CA -1.422 54.518 56.100 -0.267 0.000 0.861 57 R CB 1.559 31.355 30.300 -0.841 0.000 1.104 57 R HN 0.529 8.721 8.270 -0.129 0.000 0.451 58 Q N 5.505 125.313 119.800 0.014 0.000 2.314 58 Q HA 0.310 nan 4.340 nan 0.000 0.257 58 Q C -1.398 174.640 176.000 0.062 0.000 0.975 58 Q CA -0.569 55.277 55.803 0.072 0.000 0.933 58 Q CB 1.709 30.497 28.738 0.085 0.000 1.195 58 Q HN 0.860 9.082 8.270 0.100 0.108 0.426 59 Y N 7.341 127.711 120.300 0.115 0.000 2.335 59 Y HA 0.302 nan 4.550 nan 0.000 0.338 59 Y C -1.358 174.592 175.900 0.082 0.000 0.977 59 Y CA -0.997 57.179 58.100 0.127 0.000 1.114 59 Y CB 2.103 40.622 38.460 0.098 0.000 1.182 59 Y HN 0.812 9.308 8.280 0.361 0.000 0.463 60 D N 2.057 122.592 120.400 0.225 0.000 2.340 60 D HA 0.084 nan 4.640 nan 0.000 0.251 60 D C -0.088 176.284 176.300 0.120 0.000 1.080 60 D CA -0.492 53.592 54.000 0.140 0.000 0.971 60 D CB 1.155 42.012 40.800 0.096 0.000 1.137 60 D HN 0.391 8.898 8.370 0.228 0.000 0.475 61 Q N -3.113 116.736 119.800 0.081 0.000 2.439 61 Q HA -0.366 nan 4.340 nan 0.000 0.325 61 Q C -0.599 175.432 176.000 0.051 0.000 1.372 61 Q CA 0.705 56.544 55.803 0.059 0.000 0.909 61 Q CB -1.303 27.466 28.738 0.052 0.000 1.167 61 Q HN 0.414 8.728 8.270 0.073 0.000 0.418 62 I N -1.506 119.092 120.570 0.047 0.000 2.428 62 I HA 0.079 nan 4.170 nan 0.000 0.296 62 I C -0.799 175.328 176.117 0.015 0.000 0.985 62 I CA -2.450 58.862 61.300 0.021 0.000 1.260 62 I CB 1.479 39.484 38.000 0.008 0.000 1.389 62 I HN 0.058 8.299 8.210 0.052 0.000 0.484 63 L N 6.741 127.968 121.223 0.006 0.000 2.275 63 L HA 0.594 nan 4.340 nan 0.000 0.288 63 L C -1.909 174.962 176.870 0.002 0.000 1.046 63 L CA -0.176 54.668 54.840 0.007 0.000 0.805 63 L CB 1.102 43.165 42.059 0.006 0.000 1.193 63 L HN 0.160 8.388 8.230 -0.003 0.000 0.426 64 I N 5.174 125.749 120.570 0.008 0.000 2.740 64 I HA 0.510 nan 4.170 nan 0.000 0.303 64 I C -2.295 173.832 176.117 0.017 0.000 1.044 64 I CA -1.570 59.733 61.300 0.006 0.000 1.064 64 I CB 4.150 42.153 38.000 0.004 0.000 1.249 64 I HN 0.825 8.937 8.210 0.015 0.106 0.433 65 E N 4.374 124.584 120.200 0.017 0.000 2.133 65 E HA 0.615 nan 4.350 nan 0.000 0.274 65 E C -1.417 175.204 176.600 0.035 0.000 0.930 65 E CA -1.635 54.785 56.400 0.032 0.000 0.770 65 E CB 2.399 32.114 29.700 0.025 0.000 1.104 65 E HN 0.401 8.767 8.360 0.009 0.000 0.403 66 I N 6.623 127.223 120.570 0.051 0.000 2.371 66 I HA 0.234 nan 4.170 nan 0.000 0.282 66 I C -0.280 175.857 176.117 0.033 0.000 1.031 66 I CA -0.759 60.553 61.300 0.020 0.000 1.180 66 I CB 0.710 38.705 38.000 -0.009 0.000 1.336 66 I HN 0.909 9.070 8.210 0.076 0.095 0.467 67 C N 8.798 128.120 119.300 0.037 0.000 4.167 67 C HA -0.347 nan 4.460 nan 0.000 0.302 67 C C 1.388 176.492 174.990 0.190 0.000 1.384 67 C CA 1.049 60.108 59.018 0.067 0.000 2.041 67 C CB -3.133 24.611 27.740 0.007 0.000 1.303 67 C HN 0.765 9.008 8.230 0.022 0.000 0.718 68 G N -1.740 107.144 108.800 0.140 0.000 2.234 68 G HA2 -0.435 nan 3.960 nan 0.000 0.260 68 G HA3 -0.435 nan 3.960 nan 0.000 0.260 68 G C -0.567 174.405 174.900 0.121 0.000 0.987 68 G CA 0.647 45.818 45.100 0.118 0.000 0.625 68 G HN 0.392 8.736 8.290 0.090 0.000 0.532 69 H N 2.204 121.275 119.070 0.002 0.000 2.489 69 H HA 0.152 nan 4.556 nan 0.000 0.322 69 H C -0.881 174.448 175.328 0.002 0.000 1.091 69 H CA -0.982 55.067 56.048 0.003 0.000 1.291 69 H CB 0.705 30.470 29.762 0.004 0.000 1.436 69 H HN -0.170 8.143 8.280 0.355 0.180 0.480 70 K N 5.076 125.528 120.400 0.087 0.000 2.205 70 K HA 0.408 nan 4.320 nan 0.000 0.279 70 K C -1.302 175.332 176.600 0.057 0.000 1.027 70 K CA -0.147 56.172 56.287 0.052 0.000 0.932 70 K CB 1.015 33.529 32.500 0.023 0.000 1.032 70 K HN 0.497 8.778 8.250 0.051 0.000 0.466 71 A N 4.421 127.267 122.820 0.043 0.000 2.393 71 A HA 0.371 nan 4.320 nan 0.000 0.306 71 A C -2.533 175.066 177.584 0.027 0.000 1.050 71 A CA -1.223 50.836 52.037 0.036 0.000 0.724 71 A CB 3.312 22.331 19.000 0.033 0.000 1.248 71 A HN 0.755 8.927 8.150 0.037 0.000 0.424 72 I N 0.737 121.323 120.570 0.026 0.000 2.474 72 I HA 0.587 nan 4.170 nan 0.000 0.294 72 I C -0.044 176.090 176.117 0.028 0.000 1.005 72 I CA -0.934 60.382 61.300 0.025 0.000 1.113 72 I CB 3.421 41.436 38.000 0.024 0.000 1.289 72 I HN -0.063 8.163 8.210 0.027 0.000 0.436 73 G N 5.070 113.890 108.800 0.032 0.000 2.349 73 G HA2 -0.024 nan 3.960 nan 0.000 0.294 73 G HA3 -0.024 nan 3.960 nan 0.000 0.294 73 G C -2.819 172.110 174.900 0.048 0.000 1.380 73 G CA 0.450 45.572 45.100 0.037 0.000 0.811 73 G HN 0.222 8.532 8.290 0.032 0.000 0.519 74 T N 1.348 115.934 114.554 0.054 0.000 2.916 74 T HA 0.189 nan 4.350 nan 0.000 0.303 74 T C -0.826 173.915 174.700 0.068 0.000 1.025 74 T CA 1.576 63.720 62.100 0.073 0.000 1.142 74 T CB 0.154 69.062 68.868 0.066 0.000 0.947 74 T HN -0.127 8.141 8.240 0.046 0.000 0.544 75 V N 5.815 125.785 119.914 0.094 0.000 2.588 75 V HA 0.663 nan 4.120 nan 0.000 0.304 75 V C -1.652 174.515 176.094 0.123 0.000 1.042 75 V CA -0.706 61.640 62.300 0.077 0.000 0.877 75 V CB 3.311 35.162 31.823 0.047 0.000 0.996 75 V HN 0.236 8.508 8.190 0.136 0.000 0.425 76 L N 5.873 127.146 121.223 0.084 0.000 2.325 76 L HA 0.822 nan 4.340 nan 0.000 0.278 76 L C -1.570 175.336 176.870 0.060 0.000 1.023 76 L CA -1.063 53.826 54.840 0.082 0.000 0.811 76 L CB 1.935 44.020 42.059 0.044 0.000 1.249 76 L HN 0.493 8.755 8.230 0.052 0.000 0.431 77 V N 1.430 121.379 119.914 0.059 0.000 2.540 77 V HA 0.792 nan 4.120 nan 0.000 0.302 77 V C -1.072 175.004 176.094 -0.029 0.000 1.035 77 V CA -1.542 60.769 62.300 0.018 0.000 0.873 77 V CB 2.659 34.514 31.823 0.053 0.000 0.992 77 V HN 0.618 8.847 8.190 0.065 0.000 0.428 78 G N 4.013 112.794 108.800 -0.032 0.000 2.323 78 G HA2 0.285 nan 3.960 nan 0.000 0.291 78 G HA3 0.285 nan 3.960 nan 0.000 0.291 78 G C -3.465 171.416 174.900 -0.030 0.000 1.278 78 G CA 1.049 46.125 45.100 -0.041 0.000 0.860 78 G HN 0.978 9.146 8.290 -0.026 0.105 0.504 79 P HA 0.089 nan 4.420 nan 0.000 0.228 79 P C -1.405 175.883 177.300 -0.020 0.000 1.748 79 P CA -0.590 62.498 63.100 -0.020 0.000 0.909 79 P CB -1.642 30.049 31.700 -0.015 0.000 1.882 80 T N 2.648 117.188 114.554 -0.022 0.000 2.897 80 T HA 0.270 nan 4.350 nan 0.000 0.294 80 T C -0.502 174.185 174.700 -0.021 0.000 1.004 80 T CA -2.936 59.149 62.100 -0.024 0.000 1.106 80 T CB 0.853 69.706 68.868 -0.025 0.000 0.949 80 T HN -0.172 7.998 8.240 -0.023 0.056 0.520 81 P HA -0.011 nan 4.420 nan 0.000 0.222 81 P C -1.234 176.055 177.300 -0.017 0.000 1.147 81 P CA 0.716 63.806 63.100 -0.018 0.000 0.790 81 P CB 0.329 32.019 31.700 -0.018 0.000 0.780 82 V N -1.585 118.318 119.914 -0.019 0.000 3.120 82 V HA 0.181 nan 4.120 nan 0.000 0.303 82 V C -2.481 173.602 176.094 -0.019 0.000 1.238 82 V CA -1.599 60.690 62.300 -0.017 0.000 1.008 82 V CB 3.460 35.273 31.823 -0.017 0.000 1.064 82 V HN -0.592 7.554 8.190 -0.022 0.032 0.434 83 N N 4.398 123.088 118.700 -0.017 0.000 2.452 83 N HA 0.311 nan 4.740 nan 0.000 0.266 83 N C -0.951 174.549 175.510 -0.017 0.000 1.175 83 N CA 0.716 53.756 53.050 -0.017 0.000 0.945 83 N CB 0.115 38.592 38.487 -0.016 0.000 1.063 83 N HN 0.336 8.707 8.380 -0.016 0.000 0.472 84 I N 5.375 125.935 120.570 -0.017 0.000 2.389 84 I HA 0.449 nan 4.170 nan 0.000 0.288 84 I C -1.244 174.864 176.117 -0.014 0.000 0.999 84 I CA -0.788 60.502 61.300 -0.017 0.000 1.129 84 I CB 2.430 40.418 38.000 -0.021 0.000 1.288 84 I HN 1.066 9.156 8.210 -0.017 0.110 0.444 85 I N 8.189 128.751 120.570 -0.013 0.000 2.297 85 I HA 0.337 nan 4.170 nan 0.000 0.291 85 I C -0.497 175.614 176.117 -0.010 0.000 1.033 85 I CA -2.548 58.746 61.300 -0.010 0.000 1.253 85 I CB -1.560 36.433 38.000 -0.012 0.000 1.396 85 I HN 0.459 8.660 8.210 -0.015 0.000 0.476 86 G N 5.031 113.827 108.800 -0.007 0.000 2.557 86 G HA2 0.448 nan 3.960 nan 0.000 0.292 86 G HA3 0.448 nan 3.960 nan 0.000 0.292 86 G C 0.448 175.347 174.900 -0.002 0.000 1.237 86 G CA -1.509 43.587 45.100 -0.007 0.000 0.978 86 G HN 0.152 8.440 8.290 -0.004 0.000 0.498 87 R N 0.025 120.524 120.500 -0.001 0.000 2.159 87 R HA -0.495 nan 4.340 nan 0.000 0.237 87 R C 2.452 178.756 176.300 0.007 0.000 1.131 87 R CA 3.888 59.989 56.100 0.003 0.000 0.982 87 R CB -0.234 30.069 30.300 0.004 0.000 0.868 87 R HN 0.628 8.896 8.270 -0.003 0.000 0.453 88 N N -0.287 118.418 118.700 0.009 0.000 2.289 88 N HA -0.258 nan 4.740 nan 0.000 0.184 88 N C 1.009 176.528 175.510 0.015 0.000 1.016 88 N CA 2.941 55.999 53.050 0.014 0.000 0.872 88 N CB -0.413 38.085 38.487 0.018 0.000 0.973 88 N HN -0.484 7.880 8.380 0.008 0.020 0.433 89 L N -2.132 119.098 121.223 0.011 0.000 2.470 89 L HA 0.076 nan 4.340 nan 0.000 0.219 89 L C 1.231 178.105 176.870 0.007 0.000 1.071 89 L CA 0.595 55.442 54.840 0.011 0.000 0.850 89 L CB 0.311 42.376 42.059 0.010 0.000 1.040 89 L HN -0.696 7.509 8.230 0.008 0.030 0.475 90 L N -0.809 120.414 121.223 0.001 0.000 2.131 90 L HA -0.467 nan 4.340 nan 0.000 0.210 90 L C 1.741 178.611 176.870 0.001 0.000 1.092 90 L CA 3.868 58.704 54.840 -0.006 0.000 0.759 90 L CB -0.697 41.358 42.059 -0.007 0.000 0.903 90 L HN -0.362 7.869 8.230 0.001 0.000 0.435 91 T N -3.625 110.934 114.554 0.008 0.000 2.915 91 T HA -0.250 nan 4.350 nan 0.000 0.269 91 T C 2.928 177.639 174.700 0.019 0.000 1.071 91 T CA 3.522 65.629 62.100 0.013 0.000 1.132 91 T CB -0.680 68.196 68.868 0.014 0.000 0.878 91 T HN -0.079 8.162 8.240 0.008 0.005 0.479 92 Q N 1.503 121.315 119.800 0.021 0.000 2.230 92 Q HA -0.097 nan 4.340 nan 0.000 0.202 92 Q C 1.540 177.567 176.000 0.045 0.000 0.963 92 Q CA 2.092 57.914 55.803 0.030 0.000 0.866 92 Q CB -0.722 28.033 28.738 0.029 0.000 0.931 92 Q HN -0.268 7.881 8.270 0.017 0.132 0.452 93 I N -9.429 111.164 120.570 0.037 0.000 3.812 93 I HA 0.267 nan 4.170 nan 0.000 0.320 93 I C -0.204 175.944 176.117 0.052 0.000 1.276 93 I CA -0.502 60.833 61.300 0.060 0.000 1.164 93 I CB -0.691 37.291 38.000 -0.030 0.000 1.009 93 I HN -0.744 7.457 8.210 0.018 0.020 0.431 94 G N -0.746 108.075 108.800 0.036 0.000 2.182 94 G HA2 -0.410 nan 3.960 nan 0.000 0.248 94 G HA3 -0.410 nan 3.960 nan 0.000 0.248 94 G C -0.552 174.354 174.900 0.011 0.000 1.042 94 G CA 0.138 45.257 45.100 0.032 0.000 0.775 94 G HN -0.682 7.427 8.290 0.031 0.200 0.501 95 C N 0.956 120.254 119.300 -0.003 0.000 2.499 95 C HA 0.238 nan 4.460 nan 0.000 0.386 95 C C 0.189 175.182 174.990 0.004 0.000 1.293 95 C CA 0.405 59.417 59.018 -0.010 0.000 1.884 95 C CB -0.679 27.047 27.740 -0.023 0.000 2.509 95 C HN -0.278 7.951 8.230 -0.001 0.000 0.566 96 T N 5.592 120.151 114.554 0.010 0.000 2.916 96 T HA 0.181 nan 4.350 nan 0.000 0.292 96 T C -1.294 173.427 174.700 0.035 0.000 1.064 96 T CA -1.522 60.590 62.100 0.020 0.000 1.011 96 T CB 1.854 70.731 68.868 0.016 0.000 1.152 96 T HN 0.120 8.364 8.240 0.007 0.000 0.510 97 L N 1.387 122.645 121.223 0.059 0.000 2.275 97 L HA 0.206 nan 4.340 nan 0.000 0.288 97 L C -0.378 176.573 176.870 0.136 0.000 1.046 97 L CA -0.795 54.111 54.840 0.109 0.000 0.805 97 L CB 0.586 42.728 42.059 0.139 0.000 1.193 97 L HN 0.224 8.487 8.230 0.054 0.000 0.426 98 N N 4.536 123.336 118.700 0.165 0.000 2.352 98 N HA 0.299 nan 4.740 nan 0.000 0.291 98 N C -1.727 173.930 175.510 0.246 0.000 1.040 98 N CA -0.094 53.020 53.050 0.107 0.000 0.864 98 N CB 2.110 40.627 38.487 0.050 0.000 1.440 98 N HN 0.309 8.790 8.380 0.168 0.000 0.483 99 F N 0.000 119.945 119.950 -0.009 0.000 2.286 99 F HA 0.000 nan 4.527 nan 0.000 0.279 99 F CA 0.000 57.994 58.000 -0.010 0.000 1.383 99 F CB 0.000 38.989 39.000 -0.018 0.000 1.145 99 F HN 0.000 8.096 8.300 -0.340 0.000 0.574