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 1hsg_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG 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 0.000 177.314 177.300 0.023 0.000 1.155 1 P CA 0.000 63.122 63.100 0.036 0.000 0.800 1 P CB 0.000 31.721 31.700 0.035 0.000 0.726 2 Q N 0.996 120.812 119.800 0.027 0.000 2.400 2 Q HA 0.575 4.916 4.340 0.002 0.000 0.255 2 Q C -0.919 175.099 176.000 0.029 0.000 1.008 2 Q CA -0.518 55.299 55.803 0.024 0.000 0.841 2 Q CB 0.496 29.251 28.738 0.029 0.000 1.220 2 Q HN 0.368 nan 8.270 nan 0.000 0.474 3 I N 4.237 124.819 120.570 0.020 0.000 2.325 3 I HA 0.196 4.367 4.170 0.002 0.000 0.291 3 I C 0.740 176.868 176.117 0.018 0.000 1.019 3 I CA -0.404 60.910 61.300 0.023 0.000 1.302 3 I CB 1.389 39.395 38.000 0.010 0.000 1.401 3 I HN 0.667 nan 8.210 nan 0.000 0.485 4 T N 3.952 118.532 114.554 0.043 0.000 2.824 4 T HA 0.496 4.847 4.350 0.002 0.000 0.277 4 T C 0.405 175.092 174.700 -0.022 0.000 0.975 4 T CA -0.675 61.432 62.100 0.012 0.000 0.966 4 T CB 1.421 70.373 68.868 0.139 0.000 1.054 4 T HN 0.481 nan 8.240 nan 0.000 0.533 5 L N -0.460 120.662 121.223 -0.168 0.000 3.168 5 L HA 0.336 4.678 4.340 0.002 0.000 0.277 5 L C 1.038 177.830 176.870 -0.130 0.000 1.245 5 L CA -0.574 54.176 54.840 -0.149 0.000 1.035 5 L CB -0.135 41.807 42.059 -0.195 0.000 1.399 5 L HN 0.762 nan 8.230 nan 0.000 0.580 6 W N 0.681 121.977 121.300 -0.007 0.000 2.402 6 W HA -0.074 4.587 4.660 0.002 0.000 0.286 6 W C 1.099 177.613 176.519 -0.008 0.000 1.221 6 W CA 0.112 57.452 57.345 -0.008 0.000 1.257 6 W CB -0.046 29.411 29.460 -0.005 0.000 1.120 6 W HN 0.179 nan 8.180 nan 0.000 0.551 7 Q N -0.472 119.451 119.800 0.205 0.000 2.306 7 Q HA 0.369 4.711 4.340 0.002 0.000 0.269 7 Q C -0.014 176.021 176.000 0.057 0.000 1.053 7 Q CA -0.930 54.938 55.803 0.109 0.000 0.879 7 Q CB 0.888 29.681 28.738 0.091 0.000 1.344 7 Q HN -0.109 nan 8.270 nan 0.000 0.464 8 R N 1.740 122.261 120.500 0.035 0.000 2.638 8 R HA 0.055 4.396 4.340 0.002 0.000 0.268 8 R C -1.934 174.375 176.300 0.014 0.000 1.006 8 R CA -0.837 55.272 56.100 0.015 0.000 1.088 8 R CB -0.223 30.082 30.300 0.009 0.000 0.950 8 R HN 0.379 nan 8.270 nan 0.000 0.419 9 P HA 0.129 nan 4.420 nan 0.000 0.225 9 P C -0.730 176.571 177.300 0.002 0.000 1.830 9 P CA 0.037 63.139 63.100 0.003 0.000 1.051 9 P CB 0.151 31.846 31.700 -0.008 0.000 1.929 10 L N 2.851 124.078 121.223 0.007 0.000 2.276 10 L HA 0.410 4.751 4.340 0.002 0.000 0.286 10 L C 0.882 177.756 176.870 0.007 0.000 1.061 10 L CA -0.573 54.270 54.840 0.005 0.000 0.807 10 L CB 1.377 43.440 42.059 0.007 0.000 1.177 10 L HN 0.119 nan 8.230 nan 0.000 0.429 11 V N -0.603 119.313 119.914 0.004 0.000 3.155 11 V HA 0.647 4.768 4.120 0.002 0.000 0.313 11 V C -0.100 175.998 176.094 0.007 0.000 1.162 11 V CA -0.725 61.579 62.300 0.007 0.000 1.048 11 V CB 1.929 33.755 31.823 0.004 0.000 1.092 11 V HN 0.603 nan 8.190 nan 0.000 0.447 12 T N 3.367 117.927 114.554 0.011 0.000 2.771 12 T HA 0.691 5.042 4.350 0.002 0.000 0.291 12 T C -0.025 174.682 174.700 0.012 0.000 0.954 12 T CA 0.102 62.208 62.100 0.010 0.000 1.045 12 T CB 0.530 69.405 68.868 0.012 0.000 0.917 12 T HN 0.928 nan 8.240 nan 0.000 0.484 13 I N -0.334 120.240 120.570 0.007 0.000 3.023 13 I HA 0.786 4.957 4.170 0.002 0.000 0.312 13 I C -0.541 175.579 176.117 0.004 0.000 1.056 13 I CA -1.200 60.105 61.300 0.007 0.000 1.033 13 I CB 1.984 39.985 38.000 0.002 0.000 1.233 13 I HN 0.346 nan 8.210 nan 0.000 0.462 14 K N 4.159 124.561 120.400 0.005 0.000 2.507 14 K HA 0.654 4.975 4.320 0.002 0.000 0.252 14 K C -2.009 174.588 176.600 -0.004 0.000 0.943 14 K CA -0.640 55.647 56.287 -0.000 0.000 0.808 14 K CB 2.301 34.803 32.500 0.004 0.000 1.142 14 K HN 0.856 nan 8.250 nan 0.000 0.426 15 I N 1.854 122.416 120.570 -0.013 0.000 2.722 15 I HA 0.376 4.547 4.170 0.002 0.000 0.295 15 I C 0.386 176.485 176.117 -0.030 0.000 1.161 15 I CA 0.008 61.294 61.300 -0.022 0.000 1.032 15 I CB 1.972 39.954 38.000 -0.030 0.000 1.244 15 I HN 0.858 nan 8.210 nan 0.000 0.421 16 G N 4.668 113.448 108.800 -0.034 0.000 2.379 16 G HA2 -0.161 3.800 3.960 0.002 0.000 0.297 16 G HA3 -0.161 3.800 3.960 0.002 0.000 0.297 16 G C 1.066 175.952 174.900 -0.024 0.000 1.004 16 G CA 0.659 45.738 45.100 -0.036 0.000 0.921 16 G HN 2.131 nan 8.290 nan 0.000 0.511 17 G N -1.863 106.928 108.800 -0.016 0.000 2.186 17 G HA2 -0.313 3.648 3.960 0.002 0.000 0.266 17 G HA3 -0.313 3.648 3.960 0.002 0.000 0.266 17 G C 0.437 175.330 174.900 -0.011 0.000 0.982 17 G CA 1.183 46.276 45.100 -0.011 0.000 0.670 17 G HN 1.243 nan 8.290 nan 0.000 0.533 18 Q N -0.122 119.669 119.800 -0.015 0.000 2.243 18 Q HA 0.577 4.918 4.340 0.002 0.000 0.252 18 Q C 0.407 176.401 176.000 -0.010 0.000 0.909 18 Q CA -0.486 55.309 55.803 -0.014 0.000 0.922 18 Q CB 1.702 30.429 28.738 -0.019 0.000 1.215 18 Q HN 0.389 nan 8.270 nan 0.000 0.427 19 L N 2.545 123.764 121.223 -0.007 0.000 2.331 19 L HA 0.356 4.697 4.340 0.002 0.000 0.278 19 L C 0.030 176.897 176.870 -0.006 0.000 1.106 19 L CA -0.049 54.788 54.840 -0.004 0.000 0.824 19 L CB 0.412 42.471 42.059 -0.001 0.000 1.142 19 L HN 0.442 nan 8.230 nan 0.000 0.443 20 K N 1.772 122.169 120.400 -0.005 0.000 2.443 20 K HA 0.392 4.714 4.320 0.002 0.000 0.251 20 K C -0.975 175.623 176.600 -0.003 0.000 0.972 20 K CA -0.742 55.541 56.287 -0.006 0.000 0.833 20 K CB 2.435 34.929 32.500 -0.010 0.000 1.317 20 K HN 0.581 nan 8.250 nan 0.000 0.441 21 E N 0.680 120.877 120.200 -0.004 0.000 2.214 21 E HA 0.788 5.139 4.350 0.002 0.000 0.274 21 E C -1.164 175.434 176.600 -0.004 0.000 0.977 21 E CA -1.183 55.216 56.400 -0.002 0.000 0.827 21 E CB 1.910 31.610 29.700 -0.000 0.000 1.130 21 E HN 0.491 nan 8.360 nan 0.000 0.394 22 A N 2.221 125.039 122.820 -0.003 0.000 2.609 22 A HA 0.549 4.870 4.320 0.002 0.000 0.291 22 A C -1.857 175.723 177.584 -0.006 0.000 1.096 22 A CA -0.891 51.142 52.037 -0.006 0.000 0.684 22 A CB 1.519 20.515 19.000 -0.007 0.000 1.282 22 A HN 0.549 nan 8.150 nan 0.000 0.412 23 L N 1.004 122.221 121.223 -0.009 0.000 2.282 23 L HA 0.603 4.944 4.340 0.002 0.000 0.288 23 L C -0.876 175.986 176.870 -0.014 0.000 1.033 23 L CA -0.331 54.503 54.840 -0.011 0.000 0.807 23 L CB 1.013 43.065 42.059 -0.012 0.000 1.209 23 L HN 0.577 nan 8.230 nan 0.000 0.423 24 L N 4.965 126.179 121.223 -0.015 0.000 2.342 24 L HA 0.305 4.646 4.340 0.002 0.000 0.285 24 L C -0.525 176.333 176.870 -0.020 0.000 1.095 24 L CA -0.100 54.729 54.840 -0.019 0.000 0.843 24 L CB 0.237 42.283 42.059 -0.022 0.000 1.201 24 L HN 0.570 nan 8.230 nan 0.000 0.445 25 D N 2.060 122.448 120.400 -0.020 0.000 2.446 25 D HA 0.095 4.737 4.640 0.002 0.000 0.251 25 D C 1.211 177.499 176.300 -0.021 0.000 1.137 25 D CA -0.395 53.592 54.000 -0.022 0.000 0.890 25 D CB 1.471 42.258 40.800 -0.022 0.000 1.071 25 D HN 0.551 nan 8.370 nan 0.000 0.528 26 T N -0.260 114.282 114.554 -0.020 0.000 3.113 26 T HA 0.037 4.389 4.350 0.002 0.000 0.263 26 T C 1.643 176.333 174.700 -0.017 0.000 1.143 26 T CA 0.696 62.786 62.100 -0.016 0.000 1.090 26 T CB 0.125 68.986 68.868 -0.012 0.000 0.922 26 T HN 0.287 nan 8.240 nan 0.000 0.521 27 G N 0.668 109.455 108.800 -0.022 0.000 2.838 27 G HA2 0.484 4.445 3.960 0.002 0.000 0.210 27 G HA3 0.484 4.445 3.960 0.002 0.000 0.210 27 G C 0.567 175.451 174.900 -0.026 0.000 1.153 27 G CA 0.035 45.121 45.100 -0.024 0.000 0.778 27 G HN 0.797 nan 8.290 nan 0.000 0.539 28 A N 0.708 123.513 122.820 -0.025 0.000 2.320 28 A HA 0.485 4.806 4.320 0.002 0.000 0.287 28 A C 0.787 178.361 177.584 -0.017 0.000 1.181 28 A CA -0.359 51.662 52.037 -0.026 0.000 0.831 28 A CB 0.613 19.598 19.000 -0.025 0.000 1.102 28 A HN 0.077 nan 8.150 nan 0.000 0.513 29 D N 0.928 121.318 120.400 -0.016 0.000 2.149 29 D HA -0.034 4.607 4.640 0.002 0.000 0.201 29 D C 0.075 176.374 176.300 -0.002 0.000 0.972 29 D CA 1.438 55.434 54.000 -0.007 0.000 0.835 29 D CB 0.225 41.023 40.800 -0.003 0.000 0.966 29 D HN 0.618 nan 8.370 nan 0.000 0.476 30 D N -0.489 119.909 120.400 -0.004 0.000 2.414 30 D HA 0.276 4.917 4.640 0.002 0.000 0.241 30 D C -0.312 175.988 176.300 0.001 0.000 1.008 30 D CA -0.303 53.700 54.000 0.004 0.000 1.001 30 D CB 1.644 42.449 40.800 0.009 0.000 1.277 30 D HN -0.248 nan 8.370 nan 0.000 0.538 31 T N 0.478 115.038 114.554 0.010 0.000 2.795 31 T HA 0.462 4.813 4.350 0.002 0.000 0.282 31 T C -0.209 174.499 174.700 0.013 0.000 0.980 31 T CA -0.514 61.591 62.100 0.008 0.000 1.012 31 T CB 1.017 69.892 68.868 0.013 0.000 0.936 31 T HN 0.044 nan 8.240 nan 0.000 0.457 32 V N 5.268 125.184 119.914 0.003 0.000 2.482 32 V HA 0.481 4.602 4.120 0.002 0.000 0.295 32 V C -0.396 175.696 176.094 -0.003 0.000 1.026 32 V CA -0.838 61.464 62.300 0.002 0.000 0.856 32 V CB 1.294 33.110 31.823 -0.012 0.000 1.001 32 V HN 0.734 nan 8.190 nan 0.000 0.424 33 L N 2.716 123.939 121.223 0.001 0.000 2.330 33 L HA 0.593 4.934 4.340 0.002 0.000 0.271 33 L C 0.459 177.321 176.870 -0.013 0.000 1.013 33 L CA -0.833 54.002 54.840 -0.009 0.000 0.816 33 L CB 2.042 44.094 42.059 -0.013 0.000 1.287 33 L HN 0.588 nan 8.230 nan 0.000 0.435 34 E N 0.823 121.012 120.200 -0.018 0.000 2.442 34 E HA -0.055 4.296 4.350 0.002 0.000 0.262 34 E C -0.397 176.187 176.600 -0.027 0.000 1.004 34 E CA -0.056 56.331 56.400 -0.022 0.000 0.928 34 E CB 0.411 30.099 29.700 -0.020 0.000 0.937 34 E HN 0.319 nan 8.360 nan 0.000 0.446 35 E N 3.212 123.394 120.200 -0.030 0.000 3.434 35 E HA -0.166 4.185 4.350 0.002 0.000 0.248 35 E C -0.607 175.972 176.600 -0.036 0.000 0.895 35 E CA 1.088 57.466 56.400 -0.037 0.000 0.953 35 E CB -0.156 29.522 29.700 -0.037 0.000 0.893 35 E HN 0.376 nan 8.360 nan 0.000 0.570 36 M N 0.982 120.556 119.600 -0.044 0.000 2.773 36 M HA 0.456 4.937 4.480 0.002 0.000 0.270 36 M C -0.910 175.349 176.300 -0.068 0.000 1.238 36 M CA -0.967 54.302 55.300 -0.052 0.000 0.832 36 M CB 1.864 34.428 32.600 -0.061 0.000 1.672 36 M HN 0.095 nan 8.290 nan 0.000 0.480 37 S N 1.164 116.824 115.700 -0.066 0.000 2.480 37 S HA 0.794 5.265 4.470 0.002 0.000 0.286 37 S C -0.910 173.600 174.600 -0.150 0.000 1.180 37 S CA -0.653 57.513 58.200 -0.057 0.000 1.075 37 S CB 0.440 63.633 63.200 -0.011 0.000 0.996 37 S HN 0.555 nan 8.310 nan 0.000 0.487 38 L N 4.884 125.936 121.223 -0.285 0.000 2.323 38 L HA 0.583 4.925 4.340 0.002 0.000 0.265 38 L C -1.963 174.798 176.870 -0.182 0.000 1.012 38 L CA -2.465 52.123 54.840 -0.420 0.000 0.820 38 L CB 1.943 43.409 42.059 -0.988 0.000 1.334 38 L HN 0.482 nan 8.230 nan 0.000 0.427 39 P HA 0.260 nan 4.420 nan 0.000 0.264 39 P C -0.098 177.304 177.300 0.171 0.000 1.193 39 P CA 0.405 63.530 63.100 0.043 0.000 0.763 39 P CB 0.670 32.381 31.700 0.019 0.000 0.810 40 G N 1.690 110.628 108.800 0.230 0.000 2.371 40 G HA2 0.007 3.968 3.960 0.002 0.000 0.663 40 G HA3 0.007 3.968 3.960 0.002 0.000 0.663 40 G C -1.200 173.858 174.900 0.264 0.000 1.311 40 G CA -1.036 44.209 45.100 0.243 0.000 0.985 40 G HN 0.648 nan 8.290 nan 0.000 0.566 41 R N -0.491 120.063 120.500 0.090 0.000 2.596 41 R HA 0.775 5.116 4.340 0.002 0.000 0.267 41 R C 0.093 176.264 176.300 -0.215 0.000 1.026 41 R CA -0.362 55.669 56.100 -0.116 0.000 1.087 41 R CB 0.696 30.867 30.300 -0.215 0.000 1.132 41 R HN 0.726 nan 8.270 nan 0.000 0.531 42 W N 0.678 121.786 121.300 -0.321 0.000 2.761 42 W HA 0.547 5.208 4.660 0.002 0.000 0.340 42 W C -1.147 175.224 176.519 -0.247 0.000 1.072 42 W CA -1.088 55.955 57.345 -0.503 0.000 1.215 42 W CB 0.523 29.479 29.460 -0.840 0.000 1.420 42 W HN 0.277 nan 8.180 nan 0.000 0.519 43 K N 3.303 123.716 120.400 0.023 0.000 2.143 43 K HA 0.382 4.704 4.320 0.002 0.000 0.272 43 K C -2.175 174.588 176.600 0.272 0.000 1.001 43 K CA -1.518 54.808 56.287 0.065 0.000 0.915 43 K CB 1.325 33.834 32.500 0.015 0.000 1.047 43 K HN 0.090 nan 8.250 nan 0.000 0.458 44 P HA 0.217 nan 4.420 nan 0.000 0.281 44 P C -1.262 176.114 177.300 0.126 0.000 1.249 44 P CA -0.493 62.758 63.100 0.252 0.000 0.810 44 P CB 1.119 32.989 31.700 0.283 0.000 1.008 45 K N 1.454 121.910 120.400 0.093 0.000 2.532 45 K HA 0.524 4.846 4.320 0.002 0.000 0.265 45 K C -0.967 175.690 176.600 0.094 0.000 0.948 45 K CA -0.751 55.586 56.287 0.083 0.000 0.842 45 K CB 1.613 34.157 32.500 0.074 0.000 1.392 45 K HN 0.369 nan 8.250 nan 0.000 0.436 46 M N 5.317 124.995 119.600 0.130 0.000 2.149 46 M HA 0.392 4.873 4.480 0.002 0.000 0.342 46 M C -0.279 176.208 176.300 0.311 0.000 1.068 46 M CA -0.655 54.782 55.300 0.228 0.000 0.991 46 M CB 0.555 33.290 32.600 0.225 0.000 1.596 46 M HN 0.523 nan 8.290 nan 0.000 0.439 47 I N -0.271 120.414 120.570 0.192 0.000 2.603 47 I HA 0.960 5.131 4.170 0.002 0.000 0.300 47 I C 0.167 176.000 176.117 -0.472 0.000 1.017 47 I CA -0.897 60.396 61.300 -0.012 0.000 1.098 47 I CB 2.141 40.112 38.000 -0.049 0.000 1.279 47 I HN 0.644 nan 8.210 nan 0.000 0.437 48 G N 2.723 110.939 108.800 -0.974 0.000 2.417 48 G HA2 0.629 4.590 3.960 0.002 0.000 0.320 48 G HA3 0.629 4.590 3.960 0.002 0.000 0.320 48 G C -0.220 174.311 174.900 -0.616 0.000 1.204 48 G CA -0.466 43.717 45.100 -1.528 0.000 0.923 48 G HN 1.020 nan 8.290 nan 0.000 0.466 49 G N 0.760 109.308 108.800 -0.420 0.000 2.849 49 G HA2 0.380 4.341 3.960 0.002 0.000 0.174 49 G HA3 0.380 4.341 3.960 0.002 0.000 0.174 49 G C 0.784 175.587 174.900 -0.161 0.000 1.370 49 G CA -0.437 44.531 45.100 -0.220 0.000 1.040 49 G HN 0.407 nan 8.290 nan 0.000 0.582 50 I N 0.811 121.322 120.570 -0.098 0.000 2.400 50 I HA 0.058 4.229 4.170 0.002 0.000 0.248 50 I C 2.485 178.578 176.117 -0.041 0.000 1.109 50 I CA 1.320 62.584 61.300 -0.059 0.000 1.425 50 I CB -0.548 37.425 38.000 -0.045 0.000 1.094 50 I HN 0.444 nan 8.210 nan 0.000 0.425 51 G N 0.162 108.938 108.800 -0.040 0.000 3.518 51 G HA2 0.457 4.418 3.960 0.002 0.000 0.273 51 G HA3 0.457 4.418 3.960 0.002 0.000 0.273 51 G C 0.716 175.617 174.900 0.002 0.000 1.199 51 G CA 0.447 45.538 45.100 -0.014 0.000 0.899 51 G HN 0.631 nan 8.290 nan 0.000 0.533 52 G N -0.509 108.285 108.800 -0.010 0.000 2.526 52 G HA2 -0.042 3.919 3.960 0.002 0.000 0.250 52 G HA3 -0.042 3.919 3.960 0.002 0.000 0.250 52 G C -0.708 174.174 174.900 -0.030 0.000 1.289 52 G CA -1.050 44.090 45.100 0.067 0.000 0.947 52 G HN 0.230 nan 8.290 nan 0.000 0.517 53 F N 0.773 120.721 119.950 -0.003 0.000 2.397 53 F HA 0.753 5.279 4.527 -0.001 0.000 0.331 53 F C 1.231 177.028 175.800 -0.005 0.000 1.090 53 F CA -0.058 57.940 58.000 -0.003 0.000 1.065 53 F CB 1.475 40.474 39.000 -0.001 0.000 1.184 53 F HN 0.620 nan 8.300 nan 0.000 0.499 54 I N -0.543 120.084 120.570 0.095 0.000 2.846 54 I HA 0.561 4.732 4.170 0.002 0.000 0.307 54 I C -1.029 175.140 176.117 0.086 0.000 1.053 54 I CA -1.205 60.136 61.300 0.069 0.000 1.050 54 I CB 2.099 40.103 38.000 0.006 0.000 1.239 54 I HN 0.398 nan 8.210 nan 0.000 0.439 55 K N 3.503 123.934 120.400 0.052 0.000 2.227 55 K HA 0.625 4.946 4.320 0.002 0.000 0.280 55 K C -0.790 175.807 176.600 -0.005 0.000 1.041 55 K CA -0.600 55.709 56.287 0.037 0.000 0.905 55 K CB 1.400 33.913 32.500 0.022 0.000 1.068 55 K HN 0.648 nan 8.250 nan 0.000 0.470 56 V N 0.912 120.824 119.914 -0.003 0.000 3.046 56 V HA 0.623 4.745 4.120 0.002 0.000 0.316 56 V C -0.676 175.375 176.094 -0.073 0.000 1.104 56 V CA -1.279 60.999 62.300 -0.037 0.000 1.006 56 V CB 1.736 33.557 31.823 -0.003 0.000 1.058 56 V HN 0.725 nan 8.190 nan 0.000 0.440 57 R N 1.439 121.857 120.500 -0.137 0.000 2.294 57 R HA 0.477 4.819 4.340 0.002 0.000 0.319 57 R C -0.621 175.652 176.300 -0.046 0.000 0.984 57 R CA -0.429 55.550 56.100 -0.201 0.000 0.861 57 R CB 1.694 31.612 30.300 -0.638 0.000 1.104 57 R HN 0.881 nan 8.270 nan 0.000 0.451 58 Q N 3.705 123.505 119.800 0.000 0.000 2.340 58 Q HA 0.205 4.546 4.340 0.002 0.000 0.259 58 Q C -1.410 174.562 176.000 -0.046 0.000 0.964 58 Q CA -0.479 55.347 55.803 0.038 0.000 0.900 58 Q CB 0.764 29.535 28.738 0.056 0.000 1.228 58 Q HN 0.525 nan 8.270 nan 0.000 0.449 59 Y N 2.088 122.461 120.300 0.122 0.000 2.361 59 Y HA 0.320 4.871 4.550 0.002 0.000 0.332 59 Y C 0.178 176.121 175.900 0.073 0.000 1.101 59 Y CA -0.502 57.667 58.100 0.114 0.000 1.137 59 Y CB 1.412 39.931 38.460 0.098 0.000 1.207 59 Y HN 0.582 nan 8.280 nan 0.000 0.463 60 D N 1.019 121.535 120.400 0.194 0.000 2.385 60 D HA 0.128 4.770 4.640 0.002 0.000 0.254 60 D C -0.390 175.980 176.300 0.116 0.000 1.053 60 D CA -0.483 53.591 54.000 0.123 0.000 0.992 60 D CB 1.323 42.169 40.800 0.077 0.000 1.145 60 D HN 0.574 nan 8.370 nan 0.000 0.523 61 Q N 0.100 119.947 119.800 0.079 0.000 2.451 61 Q HA -0.171 4.170 4.340 0.002 0.000 0.305 61 Q C -1.016 175.019 176.000 0.059 0.000 1.345 61 Q CA 0.301 56.140 55.803 0.060 0.000 0.854 61 Q CB -0.642 28.128 28.738 0.053 0.000 1.162 61 Q HN 0.317 nan 8.270 nan 0.000 0.440 62 I N 1.323 121.927 120.570 0.058 0.000 2.377 62 I HA 0.303 4.475 4.170 0.002 0.000 0.293 62 I C 0.419 176.551 176.117 0.025 0.000 0.987 62 I CA -0.643 60.680 61.300 0.038 0.000 1.185 62 I CB 1.347 39.369 38.000 0.036 0.000 1.341 62 I HN 0.245 nan 8.210 nan 0.000 0.455 63 L N 7.184 128.416 121.223 0.015 0.000 2.276 63 L HA 0.503 4.844 4.340 0.002 0.000 0.286 63 L C -0.509 176.366 176.870 0.008 0.000 1.061 63 L CA -0.026 54.822 54.840 0.014 0.000 0.807 63 L CB 0.559 42.626 42.059 0.013 0.000 1.177 63 L HN 0.391 nan 8.230 nan 0.000 0.429 64 I N 4.305 124.883 120.570 0.013 0.000 2.569 64 I HA 0.340 4.511 4.170 0.002 0.000 0.296 64 I C -0.527 175.602 176.117 0.020 0.000 1.028 64 I CA -0.730 60.576 61.300 0.010 0.000 1.082 64 I CB 2.091 40.096 38.000 0.008 0.000 1.264 64 I HN 0.577 nan 8.210 nan 0.000 0.429 65 E N 6.065 126.277 120.200 0.020 0.000 2.073 65 E HA 0.417 4.768 4.350 0.002 0.000 0.269 65 E C -1.020 175.605 176.600 0.042 0.000 0.917 65 E CA -0.494 55.927 56.400 0.035 0.000 0.757 65 E CB 1.598 31.314 29.700 0.027 0.000 1.111 65 E HN 0.376 nan 8.360 nan 0.000 0.410 66 I N 2.347 122.951 120.570 0.058 0.000 2.306 66 I HA 0.111 4.282 4.170 0.002 0.000 0.288 66 I C 0.315 176.494 176.117 0.102 0.000 1.036 66 I CA -0.478 60.850 61.300 0.045 0.000 1.221 66 I CB 0.907 38.908 38.000 0.001 0.000 1.385 66 I HN 0.647 nan 8.210 nan 0.000 0.472 67 C N 5.347 124.703 119.300 0.093 0.000 4.268 67 C HA -0.164 4.297 4.460 0.002 0.000 0.299 67 C C 1.648 176.766 174.990 0.214 0.000 1.429 67 C CA 0.781 59.880 59.018 0.134 0.000 2.018 67 C CB -2.514 25.298 27.740 0.119 0.000 1.277 67 C HN 1.299 nan 8.230 nan 0.000 0.767 68 G N -1.422 107.459 108.800 0.134 0.000 2.611 68 G HA2 -0.202 3.759 3.960 0.002 0.000 0.208 68 G HA3 -0.202 3.759 3.960 0.002 0.000 0.208 68 G C -0.262 174.670 174.900 0.054 0.000 1.201 68 G CA 0.263 45.391 45.100 0.046 0.000 0.739 68 G HN 0.803 nan 8.290 nan 0.000 0.528 69 H N 2.840 121.912 119.070 0.003 0.000 2.975 69 H HA 0.524 5.081 4.556 0.002 0.000 0.303 69 H C 0.859 176.189 175.328 0.003 0.000 1.023 69 H CA 0.524 56.574 56.048 0.003 0.000 1.473 69 H CB 0.568 30.332 29.762 0.004 0.000 1.498 69 H HN 0.414 nan 8.280 nan 0.000 0.549 70 K N 1.802 122.266 120.400 0.107 0.000 2.258 70 K HA 0.611 4.932 4.320 0.002 0.000 0.264 70 K C -0.237 176.403 176.600 0.066 0.000 1.007 70 K CA -0.308 56.019 56.287 0.067 0.000 0.941 70 K CB 0.917 33.440 32.500 0.038 0.000 0.966 70 K HN 0.725 nan 8.250 nan 0.000 0.480 71 A N 2.405 125.252 122.820 0.044 0.000 2.574 71 A HA 0.655 4.976 4.320 0.002 0.000 0.297 71 A C -1.317 176.283 177.584 0.027 0.000 1.062 71 A CA -0.760 51.297 52.037 0.033 0.000 0.686 71 A CB 0.977 19.992 19.000 0.026 0.000 1.285 71 A HN 0.616 nan 8.150 nan 0.000 0.403 72 I N 0.616 121.202 120.570 0.025 0.000 2.647 72 I HA 0.788 4.959 4.170 0.002 0.000 0.295 72 I C 0.545 176.679 176.117 0.028 0.000 1.078 72 I CA -0.146 61.170 61.300 0.026 0.000 1.048 72 I CB 2.662 40.678 38.000 0.026 0.000 1.239 72 I HN 1.151 nan 8.210 nan 0.000 0.421 73 G N 2.344 111.164 108.800 0.033 0.000 2.321 73 G HA2 0.259 4.220 3.960 0.002 0.000 0.296 73 G HA3 0.259 4.220 3.960 0.002 0.000 0.296 73 G C -1.330 173.600 174.900 0.051 0.000 1.287 73 G CA -0.676 44.447 45.100 0.037 0.000 0.846 73 G HN 0.390 nan 8.290 nan 0.000 0.508 74 T N 0.103 114.689 114.554 0.054 0.000 2.901 74 T HA 0.499 4.850 4.350 0.002 0.000 0.301 74 T C -0.145 174.600 174.700 0.074 0.000 1.012 74 T CA 0.116 62.260 62.100 0.073 0.000 1.135 74 T CB 1.283 70.189 68.868 0.063 0.000 0.936 74 T HN 0.663 nan 8.240 nan 0.000 0.539 75 V N 4.585 124.565 119.914 0.110 0.000 2.638 75 V HA 0.461 4.582 4.120 0.002 0.000 0.306 75 V C -0.399 175.784 176.094 0.148 0.000 1.052 75 V CA -0.868 61.493 62.300 0.101 0.000 0.885 75 V CB 1.845 33.716 31.823 0.079 0.000 0.999 75 V HN 0.698 nan 8.190 nan 0.000 0.424 76 L N 4.856 126.139 121.223 0.100 0.000 2.325 76 L HA 0.753 5.094 4.340 0.002 0.000 0.278 76 L C -0.770 176.151 176.870 0.084 0.000 1.023 76 L CA -0.864 54.035 54.840 0.098 0.000 0.811 76 L CB 1.995 44.085 42.059 0.051 0.000 1.249 76 L HN 0.319 nan 8.230 nan 0.000 0.431 77 V N 1.500 121.469 119.914 0.092 0.000 2.540 77 V HA 0.956 5.077 4.120 0.002 0.000 0.302 77 V C 0.235 176.321 176.094 -0.013 0.000 1.035 77 V CA -0.262 62.067 62.300 0.049 0.000 0.873 77 V CB 1.634 33.516 31.823 0.097 0.000 0.992 77 V HN 1.002 nan 8.190 nan 0.000 0.428 78 G N 4.676 113.460 108.800 -0.026 0.000 2.342 78 G HA2 0.478 4.439 3.960 0.002 0.000 0.297 78 G HA3 0.478 4.439 3.960 0.002 0.000 0.297 78 G C -3.288 171.592 174.900 -0.033 0.000 1.313 78 G CA -0.610 44.466 45.100 -0.041 0.000 0.830 78 G HN 0.430 nan 8.290 nan 0.000 0.506 79 P HA 0.261 nan 4.420 nan 0.000 0.238 79 P C -0.183 177.103 177.300 -0.023 0.000 1.794 79 P CA 0.260 63.344 63.100 -0.026 0.000 1.088 79 P CB 0.442 32.128 31.700 -0.023 0.000 1.923 80 T N 2.537 117.077 114.554 -0.023 0.000 2.895 80 T HA 0.444 4.795 4.350 0.002 0.000 0.283 80 T C -1.397 173.291 174.700 -0.020 0.000 1.014 80 T CA -2.321 59.765 62.100 -0.024 0.000 1.037 80 T CB 1.170 70.023 68.868 -0.024 0.000 1.006 80 T HN 0.015 nan 8.240 nan 0.000 0.468 81 P HA 0.106 nan 4.420 nan 0.000 0.220 81 P C 0.385 177.676 177.300 -0.015 0.000 1.152 81 P CA 0.456 63.547 63.100 -0.016 0.000 0.812 81 P CB 0.208 31.899 31.700 -0.015 0.000 0.792 82 V N -0.132 119.772 119.914 -0.016 0.000 2.962 82 V HA 0.447 4.568 4.120 0.002 0.000 0.313 82 V C -1.149 174.936 176.094 -0.015 0.000 1.099 82 V CA -1.181 61.111 62.300 -0.014 0.000 0.971 82 V CB 2.226 34.041 31.823 -0.013 0.000 1.028 82 V HN -0.154 nan 8.190 nan 0.000 0.430 83 N N 3.980 122.672 118.700 -0.013 0.000 2.514 83 N HA 0.534 5.275 4.740 0.002 0.000 0.277 83 N C -0.933 174.569 175.510 -0.013 0.000 1.126 83 N CA 0.160 53.203 53.050 -0.013 0.000 0.978 83 N CB 1.380 39.859 38.487 -0.012 0.000 1.106 83 N HN 0.598 nan 8.380 nan 0.000 0.461 84 I N 2.901 123.463 120.570 -0.013 0.000 2.478 84 I HA 0.281 4.453 4.170 0.002 0.000 0.287 84 I C -0.606 175.504 176.117 -0.011 0.000 1.042 84 I CA -0.587 60.705 61.300 -0.014 0.000 1.067 84 I CB 1.849 39.838 38.000 -0.019 0.000 1.233 84 I HN 0.184 nan 8.210 nan 0.000 0.431 85 I N 5.534 126.096 120.570 -0.012 0.000 2.307 85 I HA 0.429 4.600 4.170 0.002 0.000 0.289 85 I C 0.825 176.935 176.117 -0.012 0.000 1.021 85 I CA -0.052 61.241 61.300 -0.010 0.000 1.224 85 I CB 0.624 38.617 38.000 -0.013 0.000 1.376 85 I HN 0.629 nan 8.210 nan 0.000 0.470 86 G N 5.829 114.624 108.800 -0.009 0.000 2.583 86 G HA2 0.376 4.337 3.960 0.002 0.000 0.280 86 G HA3 0.376 4.337 3.960 0.002 0.000 0.280 86 G C 0.891 175.786 174.900 -0.008 0.000 1.376 86 G CA -0.478 44.616 45.100 -0.010 0.000 1.043 86 G HN 0.544 nan 8.290 nan 0.000 0.538 87 R N 0.188 120.684 120.500 -0.007 0.000 2.120 87 R HA -0.125 4.217 4.340 0.002 0.000 0.234 87 R C 2.400 178.699 176.300 -0.002 0.000 1.123 87 R CA 1.448 57.544 56.100 -0.005 0.000 0.975 87 R CB -0.204 30.094 30.300 -0.003 0.000 0.866 87 R HN 0.703 nan 8.270 nan 0.000 0.446 88 N N 1.169 119.870 118.700 0.002 0.000 2.223 88 N HA -0.181 4.560 4.740 0.002 0.000 0.185 88 N C 1.546 177.060 175.510 0.007 0.000 1.016 88 N CA 1.398 54.453 53.050 0.008 0.000 0.863 88 N CB -0.208 38.287 38.487 0.013 0.000 0.983 88 N HN 0.285 nan 8.380 nan 0.000 0.429 89 L N -0.133 121.092 121.223 0.003 0.000 2.515 89 L HA 0.237 4.578 4.340 0.002 0.000 0.223 89 L C 2.326 179.190 176.870 -0.010 0.000 1.079 89 L CA -0.035 54.806 54.840 0.001 0.000 0.857 89 L CB -0.040 42.020 42.059 0.003 0.000 1.050 89 L HN 0.011 nan 8.230 nan 0.000 0.476 90 L N 0.186 121.401 121.223 -0.014 0.000 2.201 90 L HA -0.145 4.196 4.340 0.002 0.000 0.212 90 L C 2.758 179.613 176.870 -0.026 0.000 1.105 90 L CA 1.724 56.548 54.840 -0.027 0.000 0.775 90 L CB -0.657 41.387 42.059 -0.024 0.000 0.913 90 L HN 0.444 nan 8.230 nan 0.000 0.440 91 T N -4.016 110.529 114.554 -0.014 0.000 2.857 91 T HA -0.158 4.193 4.350 0.002 0.000 0.266 91 T C 1.803 176.500 174.700 -0.006 0.000 1.048 91 T CA 0.503 62.597 62.100 -0.009 0.000 1.139 91 T CB -0.172 68.694 68.868 -0.002 0.000 0.874 91 T HN 0.199 nan 8.240 nan 0.000 0.455 92 Q N 1.436 121.235 119.800 -0.002 0.000 2.226 92 Q HA 0.068 4.410 4.340 0.002 0.000 0.204 92 Q C 2.356 178.362 176.000 0.010 0.000 0.975 92 Q CA 1.118 56.926 55.803 0.008 0.000 0.866 92 Q CB -0.509 28.238 28.738 0.014 0.000 0.915 92 Q HN 0.909 nan 8.270 nan 0.000 0.440 93 I N -4.613 115.945 120.570 -0.020 0.000 3.956 93 I HA 0.408 4.579 4.170 0.002 0.000 0.333 93 I C 0.782 176.848 176.117 -0.084 0.000 1.302 93 I CA 0.498 61.762 61.300 -0.060 0.000 1.122 93 I CB 0.244 38.144 38.000 -0.166 0.000 1.013 93 I HN 0.081 nan 8.210 nan 0.000 0.405 94 G N 1.402 110.177 108.800 -0.041 0.000 2.171 94 G HA2 -0.272 3.690 3.960 0.002 0.000 0.238 94 G HA3 -0.272 3.690 3.960 0.002 0.000 0.238 94 G C 0.074 174.948 174.900 -0.044 0.000 1.039 94 G CA -0.015 45.068 45.100 -0.028 0.000 0.759 94 G HN 0.561 nan 8.290 nan 0.000 0.501 95 C N 1.947 121.215 119.300 -0.052 0.000 2.435 95 C HA 0.865 5.326 4.460 0.002 0.000 0.375 95 C C 1.123 176.097 174.990 -0.027 0.000 1.281 95 C CA 0.770 59.759 59.018 -0.049 0.000 1.963 95 C CB -0.213 27.493 27.740 -0.056 0.000 2.490 95 C HN 1.058 nan 8.230 nan 0.000 0.557 96 T N 4.370 118.912 114.554 -0.020 0.000 2.901 96 T HA 0.638 4.989 4.350 0.002 0.000 0.293 96 T C -1.067 173.634 174.700 0.002 0.000 1.084 96 T CA -0.886 61.208 62.100 -0.009 0.000 1.008 96 T CB 1.284 70.145 68.868 -0.013 0.000 1.170 96 T HN 0.387 nan 8.240 nan 0.000 0.509 97 L N 2.272 123.506 121.223 0.018 0.000 2.296 97 L HA 0.601 4.942 4.340 0.002 0.000 0.286 97 L C -0.914 175.994 176.870 0.063 0.000 1.023 97 L CA -0.613 54.260 54.840 0.054 0.000 0.812 97 L CB 0.723 42.833 42.059 0.084 0.000 1.223 97 L HN 0.782 nan 8.230 nan 0.000 0.421 98 N N 4.565 123.312 118.700 0.078 0.000 2.346 98 N HA 0.707 5.448 4.740 0.002 0.000 0.289 98 N C -0.960 174.648 175.510 0.163 0.000 1.027 98 N CA -0.429 52.643 53.050 0.035 0.000 0.864 98 N CB 1.724 40.209 38.487 -0.003 0.000 1.370 98 N HN 0.354 nan 8.380 nan 0.000 0.481 99 F N 0.000 119.932 119.950 -0.031 0.000 2.286 99 F HA 0.000 4.529 4.527 0.003 0.000 0.279 99 F CA 0.000 57.981 58.000 -0.032 0.000 1.383 99 F CB 0.000 38.975 39.000 -0.042 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574