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 2qi6_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPIEICGHK 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 0.000 177.303 177.300 0.005 0.000 1.155 1 P CA 0.000 63.113 63.100 0.021 0.000 0.800 1 P CB 0.000 31.715 31.700 0.025 0.000 0.726 2 Q N 0.717 120.528 119.800 0.018 0.000 2.290 2 Q HA 0.674 5.015 4.340 0.001 0.000 0.259 2 Q C -1.007 175.010 176.000 0.028 0.000 0.941 2 Q CA -0.603 55.212 55.803 0.021 0.000 0.912 2 Q CB 0.836 29.593 28.738 0.032 0.000 1.244 2 Q HN 0.384 nan 8.270 nan 0.000 0.441 3 I N 3.973 124.555 120.570 0.020 0.000 2.418 3 I HA 0.275 4.446 4.170 0.001 0.000 0.287 3 I C 0.330 176.462 176.117 0.025 0.000 1.008 3 I CA -0.799 60.516 61.300 0.025 0.000 1.104 3 I CB 1.850 39.854 38.000 0.007 0.000 1.264 3 I HN 0.719 nan 8.210 nan 0.000 0.438 4 T N 3.461 118.053 114.554 0.065 0.000 2.788 4 T HA 0.514 4.865 4.350 0.001 0.000 0.280 4 T C 0.391 175.082 174.700 -0.014 0.000 0.984 4 T CA -0.544 61.589 62.100 0.055 0.000 0.972 4 T CB 1.380 70.420 68.868 0.286 0.000 1.039 4 T HN 0.501 nan 8.240 nan 0.000 0.530 5 L N -0.261 120.843 121.223 -0.197 0.000 3.168 5 L HA 0.281 4.622 4.340 0.001 0.000 0.277 5 L C 1.439 178.168 176.870 -0.235 0.000 1.245 5 L CA -0.574 54.136 54.840 -0.216 0.000 1.035 5 L CB 0.049 41.943 42.059 -0.276 0.000 1.399 5 L HN 0.713 nan 8.230 nan 0.000 0.580 6 W N 1.913 123.208 121.300 -0.008 0.000 2.519 6 W HA -0.020 4.641 4.660 0.002 0.000 0.266 6 W C 1.211 177.725 176.519 -0.009 0.000 1.253 6 W CA 0.643 57.983 57.345 -0.009 0.000 1.274 6 W CB -0.097 29.359 29.460 -0.006 0.000 1.114 6 W HN 0.119 nan 8.180 nan 0.000 0.596 7 K N 0.764 121.262 120.400 0.164 0.000 2.340 7 K HA 0.541 4.862 4.320 0.001 0.000 0.244 7 K C -0.058 176.564 176.600 0.037 0.000 0.973 7 K CA -0.941 55.399 56.287 0.090 0.000 0.828 7 K CB 0.631 33.183 32.500 0.087 0.000 1.226 7 K HN -0.059 nan 8.250 nan 0.000 0.437 8 R N 2.183 122.695 120.500 0.020 0.000 2.538 8 R HA 0.090 4.431 4.340 0.001 0.000 0.282 8 R C -1.813 174.489 176.300 0.003 0.000 1.009 8 R CA -1.123 54.978 56.100 0.001 0.000 1.063 8 R CB 0.442 30.742 30.300 -0.001 0.000 0.945 8 R HN 0.512 nan 8.270 nan 0.000 0.414 9 P HA 0.021 nan 4.420 nan 0.000 0.235 9 P C -0.764 176.532 177.300 -0.006 0.000 1.765 9 P CA 0.246 63.342 63.100 -0.007 0.000 1.034 9 P CB 0.040 31.729 31.700 -0.019 0.000 1.984 10 L N 2.445 123.668 121.223 0.000 0.000 2.305 10 L HA 0.399 4.740 4.340 0.001 0.000 0.281 10 L C 0.860 177.732 176.870 0.003 0.000 1.085 10 L CA -0.733 54.107 54.840 -0.001 0.000 0.813 10 L CB 1.389 43.449 42.059 0.001 0.000 1.157 10 L HN 0.091 nan 8.230 nan 0.000 0.436 11 V N -0.653 119.262 119.914 0.001 0.000 3.001 11 V HA 0.581 4.702 4.120 0.001 0.000 0.314 11 V C -0.017 176.080 176.094 0.005 0.000 1.099 11 V CA -0.659 61.645 62.300 0.005 0.000 0.989 11 V CB 1.815 33.641 31.823 0.005 0.000 1.040 11 V HN 0.627 nan 8.190 nan 0.000 0.434 12 T N 4.904 119.463 114.554 0.009 0.000 2.832 12 T HA 0.611 4.962 4.350 0.001 0.000 0.296 12 T C 0.049 174.755 174.700 0.009 0.000 0.968 12 T CA 0.170 62.274 62.100 0.007 0.000 1.107 12 T CB 0.300 69.173 68.868 0.008 0.000 0.916 12 T HN 0.916 nan 8.240 nan 0.000 0.517 13 I N 0.547 121.119 120.570 0.004 0.000 2.693 13 I HA 0.740 4.911 4.170 0.001 0.000 0.303 13 I C -0.319 175.798 176.117 -0.001 0.000 1.025 13 I CA -1.391 59.911 61.300 0.004 0.000 1.086 13 I CB 2.042 40.042 38.000 -0.000 0.000 1.268 13 I HN 0.391 nan 8.210 nan 0.000 0.440 14 R N 5.502 126.002 120.500 0.001 0.000 2.393 14 R HA 0.723 5.063 4.340 0.001 0.000 0.315 14 R C -1.763 174.531 176.300 -0.010 0.000 0.952 14 R CA -0.668 55.429 56.100 -0.005 0.000 0.842 14 R CB 1.656 31.955 30.300 -0.002 0.000 1.163 14 R HN 0.927 nan 8.270 nan 0.000 0.450 15 I N 3.592 124.150 120.570 -0.019 0.000 2.548 15 I HA 0.311 4.481 4.170 0.001 0.000 0.287 15 I C 0.308 176.403 176.117 -0.037 0.000 1.103 15 I CA 0.076 61.358 61.300 -0.029 0.000 1.049 15 I CB 1.776 39.752 38.000 -0.040 0.000 1.232 15 I HN 0.923 nan 8.210 nan 0.000 0.429 16 G N 4.755 113.534 108.800 -0.033 0.000 2.305 16 G HA2 -0.166 3.795 3.960 0.001 0.000 0.287 16 G HA3 -0.166 3.795 3.960 0.001 0.000 0.287 16 G C 1.033 175.918 174.900 -0.024 0.000 1.036 16 G CA 0.466 45.546 45.100 -0.033 0.000 0.887 16 G HN 2.036 nan 8.290 nan 0.000 0.505 17 G N -2.298 106.491 108.800 -0.018 0.000 2.168 17 G HA2 -0.207 3.753 3.960 0.001 0.000 0.263 17 G HA3 -0.207 3.753 3.960 0.001 0.000 0.263 17 G C 0.243 175.133 174.900 -0.015 0.000 0.977 17 G CA 1.136 46.228 45.100 -0.014 0.000 0.659 17 G HN 1.219 nan 8.290 nan 0.000 0.533 18 Q N -0.288 119.500 119.800 -0.020 0.000 2.274 18 Q HA 0.692 5.033 4.340 0.001 0.000 0.260 18 Q C 0.313 176.302 176.000 -0.018 0.000 0.974 18 Q CA -0.543 55.248 55.803 -0.020 0.000 0.876 18 Q CB 1.874 30.596 28.738 -0.028 0.000 1.297 18 Q HN 0.409 nan 8.270 nan 0.000 0.446 19 L N 1.900 123.115 121.223 -0.014 0.000 2.289 19 L HA 0.522 4.863 4.340 0.001 0.000 0.285 19 L C 0.214 177.076 176.870 -0.013 0.000 1.049 19 L CA -0.341 54.493 54.840 -0.011 0.000 0.804 19 L CB 0.895 42.950 42.059 -0.007 0.000 1.195 19 L HN 0.344 nan 8.230 nan 0.000 0.428 20 K N 2.059 122.452 120.400 -0.012 0.000 2.482 20 K HA 0.482 4.803 4.320 0.001 0.000 0.257 20 K C -1.242 175.353 176.600 -0.009 0.000 0.969 20 K CA -1.034 55.245 56.287 -0.014 0.000 0.842 20 K CB 2.433 34.921 32.500 -0.020 0.000 1.359 20 K HN 0.338 nan 8.250 nan 0.000 0.441 21 E N 0.892 121.087 120.200 -0.009 0.000 2.216 21 E HA 0.559 4.910 4.350 0.001 0.000 0.279 21 E C -1.048 175.547 176.600 -0.009 0.000 0.997 21 E CA -0.536 55.859 56.400 -0.007 0.000 0.817 21 E CB 1.920 31.617 29.700 -0.005 0.000 1.096 21 E HN 0.659 nan 8.360 nan 0.000 0.393 22 A N 2.499 125.315 122.820 -0.008 0.000 2.498 22 A HA 0.574 4.894 4.320 0.001 0.000 0.298 22 A C -1.418 176.159 177.584 -0.011 0.000 1.075 22 A CA -0.735 51.295 52.037 -0.011 0.000 0.714 22 A CB 1.252 20.245 19.000 -0.011 0.000 1.299 22 A HN 0.428 nan 8.150 nan 0.000 0.407 23 L N 1.709 122.923 121.223 -0.014 0.000 2.275 23 L HA 0.534 4.875 4.340 0.001 0.000 0.288 23 L C -0.687 176.172 176.870 -0.018 0.000 1.046 23 L CA -0.257 54.573 54.840 -0.016 0.000 0.805 23 L CB 0.657 42.705 42.059 -0.018 0.000 1.193 23 L HN 0.591 nan 8.230 nan 0.000 0.426 24 L N 5.141 126.352 121.223 -0.019 0.000 2.456 24 L HA 0.230 4.570 4.340 0.001 0.000 0.277 24 L C -0.324 176.530 176.870 -0.027 0.000 1.124 24 L CA 0.131 54.957 54.840 -0.023 0.000 0.880 24 L CB 0.145 42.188 42.059 -0.025 0.000 1.192 24 L HN 0.607 nan 8.230 nan 0.000 0.463 25 D N 1.994 122.378 120.400 -0.026 0.000 2.404 25 D HA 0.088 4.729 4.640 0.001 0.000 0.267 25 D C 1.190 177.473 176.300 -0.029 0.000 1.194 25 D CA -0.369 53.613 54.000 -0.029 0.000 0.910 25 D CB 1.236 42.019 40.800 -0.028 0.000 1.090 25 D HN 0.581 nan 8.370 nan 0.000 0.511 26 T N -0.584 113.951 114.554 -0.031 0.000 2.962 26 T HA -0.014 4.337 4.350 0.001 0.000 0.270 26 T C 1.767 176.450 174.700 -0.028 0.000 1.088 26 T CA 0.848 62.932 62.100 -0.027 0.000 1.127 26 T CB -0.001 68.850 68.868 -0.027 0.000 0.883 26 T HN 0.276 nan 8.240 nan 0.000 0.493 27 G N 0.730 109.510 108.800 -0.033 0.000 2.920 27 G HA2 0.473 4.434 3.960 0.001 0.000 0.208 27 G HA3 0.473 4.434 3.960 0.001 0.000 0.208 27 G C 0.437 175.316 174.900 -0.034 0.000 1.159 27 G CA 0.050 45.129 45.100 -0.034 0.000 0.784 27 G HN 0.840 nan 8.290 nan 0.000 0.535 28 A N 0.337 123.138 122.820 -0.031 0.000 2.288 28 A HA 0.544 4.865 4.320 0.001 0.000 0.320 28 A C 0.611 178.182 177.584 -0.022 0.000 1.217 28 A CA -0.509 51.510 52.037 -0.031 0.000 0.840 28 A CB 0.938 19.919 19.000 -0.031 0.000 1.179 28 A HN 0.040 nan 8.150 nan 0.000 0.504 29 D N 0.831 121.219 120.400 -0.021 0.000 2.183 29 D HA -0.028 4.613 4.640 0.001 0.000 0.203 29 D C -0.060 176.237 176.300 -0.005 0.000 0.969 29 D CA 1.443 55.436 54.000 -0.011 0.000 0.842 29 D CB 0.247 41.042 40.800 -0.009 0.000 0.957 29 D HN 0.612 nan 8.370 nan 0.000 0.484 30 D N -0.325 120.070 120.400 -0.008 0.000 2.374 30 D HA 0.244 4.885 4.640 0.001 0.000 0.239 30 D C -0.311 175.988 176.300 -0.002 0.000 0.991 30 D CA -0.293 53.708 54.000 0.000 0.000 0.960 30 D CB 1.664 42.466 40.800 0.003 0.000 1.284 30 D HN -0.264 nan 8.370 nan 0.000 0.512 31 T N 0.685 115.244 114.554 0.007 0.000 2.744 31 T HA 0.415 4.766 4.350 0.001 0.000 0.291 31 T C -0.113 174.591 174.700 0.007 0.000 0.957 31 T CA -0.460 61.643 62.100 0.005 0.000 1.002 31 T CB 0.708 69.582 68.868 0.010 0.000 0.919 31 T HN 0.046 nan 8.240 nan 0.000 0.468 32 V N 5.679 125.591 119.914 -0.003 0.000 2.483 32 V HA 0.494 4.615 4.120 0.001 0.000 0.297 32 V C -0.337 175.749 176.094 -0.013 0.000 1.027 32 V CA -0.887 61.410 62.300 -0.005 0.000 0.855 32 V CB 1.469 33.284 31.823 -0.014 0.000 0.995 32 V HN 0.732 nan 8.190 nan 0.000 0.424 33 L N 3.000 124.214 121.223 -0.014 0.000 2.334 33 L HA 0.601 4.942 4.340 0.001 0.000 0.273 33 L C 0.533 177.384 176.870 -0.031 0.000 1.013 33 L CA -0.732 54.092 54.840 -0.026 0.000 0.816 33 L CB 2.085 44.121 42.059 -0.037 0.000 1.278 33 L HN 0.606 nan 8.230 nan 0.000 0.431 34 E N 0.708 120.888 120.200 -0.033 0.000 2.425 34 E HA -0.034 4.317 4.350 0.001 0.000 0.258 34 E C -0.358 176.216 176.600 -0.045 0.000 1.151 34 E CA -0.270 56.109 56.400 -0.035 0.000 0.958 34 E CB 0.528 30.210 29.700 -0.030 0.000 0.968 34 E HN 0.385 nan 8.360 nan 0.000 0.451 35 E N 1.945 122.118 120.200 -0.046 0.000 2.608 35 E HA -0.050 4.301 4.350 0.001 0.000 0.259 35 E C -0.666 175.898 176.600 -0.060 0.000 0.951 35 E CA 0.915 57.281 56.400 -0.056 0.000 0.945 35 E CB 0.035 29.706 29.700 -0.049 0.000 0.916 35 E HN 0.445 nan 8.360 nan 0.000 0.477 36 M N 1.715 121.268 119.600 -0.078 0.000 2.790 36 M HA 0.407 4.887 4.480 0.001 0.000 0.272 36 M C -1.522 174.712 176.300 -0.111 0.000 1.168 36 M CA -0.834 54.414 55.300 -0.087 0.000 0.829 36 M CB 1.394 33.937 32.600 -0.096 0.000 1.675 36 M HN 0.208 nan 8.290 nan 0.000 0.505 37 N N 1.147 119.788 118.700 -0.098 0.000 2.434 37 N HA 0.723 5.464 4.740 0.001 0.000 0.272 37 N C -1.560 173.849 175.510 -0.169 0.000 1.040 37 N CA -0.489 52.503 53.050 -0.097 0.000 0.956 37 N CB 1.479 39.940 38.487 -0.044 0.000 1.108 37 N HN 0.425 nan 8.380 nan 0.000 0.481 38 L N 2.628 123.689 121.223 -0.270 0.000 2.370 38 L HA 0.624 4.965 4.340 0.001 0.000 0.266 38 L C -2.195 174.607 176.870 -0.112 0.000 1.002 38 L CA -1.979 52.644 54.840 -0.361 0.000 0.818 38 L CB 1.998 43.513 42.059 -0.907 0.000 1.325 38 L HN 0.354 nan 8.230 nan 0.000 0.418 39 P HA 0.546 nan 4.420 nan 0.000 0.276 39 P C -0.137 177.296 177.300 0.222 0.000 1.244 39 P CA 0.032 63.193 63.100 0.101 0.000 0.801 39 P CB 1.149 32.882 31.700 0.055 0.000 1.006 40 G N -1.337 107.602 108.800 0.231 0.000 2.566 40 G HA2 0.317 4.277 3.960 0.001 0.000 0.599 40 G HA3 0.317 4.277 3.960 0.001 0.000 0.599 40 G C -0.543 174.506 174.900 0.248 0.000 1.292 40 G CA -0.389 44.840 45.100 0.216 0.000 0.922 40 G HN 0.643 nan 8.290 nan 0.000 0.514 41 K N -0.014 120.454 120.400 0.113 0.000 2.350 41 K HA 0.616 4.937 4.320 0.001 0.000 0.279 41 K C 0.527 177.098 176.600 -0.049 0.000 1.027 41 K CA 0.731 57.001 56.287 -0.029 0.000 0.969 41 K CB 0.363 32.811 32.500 -0.086 0.000 0.954 41 K HN 1.730 nan 8.250 nan 0.000 0.474 42 W N -1.260 119.869 121.300 -0.285 0.000 2.820 42 W HA 0.779 5.439 4.660 0.001 0.000 0.350 42 W C -0.286 176.072 176.519 -0.269 0.000 1.116 42 W CA -0.816 56.219 57.345 -0.516 0.000 1.146 42 W CB 0.557 29.391 29.460 -1.043 0.000 1.433 42 W HN 0.764 nan 8.180 nan 0.000 0.561 43 K N 1.689 122.115 120.400 0.044 0.000 2.270 43 K HA 0.627 4.948 4.320 0.001 0.000 0.255 43 K C -3.025 173.729 176.600 0.256 0.000 0.936 43 K CA -1.808 54.481 56.287 0.003 0.000 0.809 43 K CB 0.829 33.320 32.500 -0.015 0.000 1.131 43 K HN 0.288 nan 8.250 nan 0.000 0.427 44 P HA 0.215 nan 4.420 nan 0.000 0.267 44 P C -0.834 176.554 177.300 0.147 0.000 1.205 44 P CA -0.072 63.200 63.100 0.287 0.000 0.765 44 P CB 0.634 32.459 31.700 0.209 0.000 0.828 45 K N 2.992 123.471 120.400 0.130 0.000 2.508 45 K HA 0.591 4.911 4.320 0.001 0.000 0.260 45 K C -1.224 175.435 176.600 0.099 0.000 0.949 45 K CA -0.802 55.543 56.287 0.096 0.000 0.834 45 K CB 1.585 34.135 32.500 0.084 0.000 1.365 45 K HN 0.378 nan 8.250 nan 0.000 0.437 46 M N 4.693 124.361 119.600 0.114 0.000 2.383 46 M HA 0.494 4.975 4.480 0.001 0.000 0.325 46 M C -0.411 176.006 176.300 0.196 0.000 1.092 46 M CA -0.960 54.440 55.300 0.166 0.000 0.961 46 M CB 1.706 34.425 32.600 0.198 0.000 1.672 46 M HN 0.539 nan 8.290 nan 0.000 0.438 47 I N -1.057 119.597 120.570 0.140 0.000 2.934 47 I HA 1.004 5.175 4.170 0.001 0.000 0.306 47 I C -0.424 175.473 176.117 -0.367 0.000 1.110 47 I CA -0.896 60.395 61.300 -0.015 0.000 1.019 47 I CB 2.288 40.260 38.000 -0.046 0.000 1.227 47 I HN 0.666 nan 8.210 nan 0.000 0.434 48 G N 1.708 110.049 108.800 -0.765 0.000 2.415 48 G HA2 0.706 4.667 3.960 0.001 0.000 0.327 48 G HA3 0.706 4.667 3.960 0.001 0.000 0.327 48 G C -0.559 174.012 174.900 -0.548 0.000 1.182 48 G CA -0.529 43.796 45.100 -1.292 0.000 0.924 48 G HN 1.081 nan 8.290 nan 0.000 0.470 49 G N 0.248 108.808 108.800 -0.399 0.000 3.251 49 G HA2 0.424 4.385 3.960 0.001 0.000 0.248 49 G HA3 0.424 4.385 3.960 0.001 0.000 0.248 49 G C 0.853 175.662 174.900 -0.151 0.000 1.320 49 G CA -0.612 44.362 45.100 -0.209 0.000 0.982 49 G HN 0.596 nan 8.290 nan 0.000 0.575 50 I N 0.051 120.565 120.570 -0.092 0.000 2.361 50 I HA -0.009 4.161 4.170 0.001 0.000 0.251 50 I C 2.196 178.289 176.117 -0.041 0.000 1.133 50 I CA 1.655 62.920 61.300 -0.058 0.000 1.413 50 I CB 0.118 38.092 38.000 -0.043 0.000 1.073 50 I HN 0.483 nan 8.210 nan 0.000 0.424 51 G N -0.277 108.497 108.800 -0.043 0.000 3.088 51 G HA2 0.479 4.440 3.960 0.001 0.000 0.217 51 G HA3 0.479 4.440 3.960 0.001 0.000 0.217 51 G C 0.518 175.422 174.900 0.007 0.000 1.159 51 G CA 0.465 45.556 45.100 -0.015 0.000 0.760 51 G HN 0.661 nan 8.290 nan 0.000 0.550 52 G N -0.756 108.038 108.800 -0.009 0.000 2.280 52 G HA2 0.142 4.103 3.960 0.001 0.000 0.277 52 G HA3 0.142 4.103 3.960 0.001 0.000 0.277 52 G C -1.263 173.620 174.900 -0.028 0.000 1.288 52 G CA -1.076 44.074 45.100 0.084 0.000 1.075 52 G HN 0.156 nan 8.290 nan 0.000 0.480 53 F N 0.894 120.845 119.950 0.001 0.000 2.458 53 F HA 0.824 5.351 4.527 0.000 0.000 0.330 53 F C 1.011 176.813 175.800 0.003 0.000 1.082 53 F CA -0.386 57.615 58.000 0.003 0.000 0.995 53 F CB 1.802 40.805 39.000 0.005 0.000 1.170 53 F HN 0.639 nan 8.300 nan 0.000 0.478 54 I N -1.028 119.618 120.570 0.127 0.000 3.042 54 I HA 0.618 4.788 4.170 0.001 0.000 0.310 54 I C -1.422 174.751 176.117 0.093 0.000 1.117 54 I CA -1.263 60.086 61.300 0.082 0.000 1.003 54 I CB 2.392 40.404 38.000 0.021 0.000 1.228 54 I HN 0.377 nan 8.210 nan 0.000 0.443 55 K N 2.999 123.439 120.400 0.066 0.000 2.172 55 K HA 0.655 4.975 4.320 0.001 0.000 0.276 55 K C -0.612 176.004 176.600 0.026 0.000 1.013 55 K CA -0.692 55.631 56.287 0.060 0.000 0.913 55 K CB 2.022 34.555 32.500 0.055 0.000 1.055 55 K HN 0.577 nan 8.250 nan 0.000 0.461 56 V N -0.531 119.400 119.914 0.029 0.000 3.141 56 V HA 0.578 4.699 4.120 0.001 0.000 0.312 56 V C -0.773 175.309 176.094 -0.019 0.000 1.157 56 V CA -1.356 60.941 62.300 -0.006 0.000 1.041 56 V CB 1.891 33.722 31.823 0.013 0.000 1.071 56 V HN 0.668 nan 8.190 nan 0.000 0.441 57 R N 1.565 122.002 120.500 -0.104 0.000 2.294 57 R HA 0.477 4.818 4.340 0.001 0.000 0.319 57 R C -0.696 175.590 176.300 -0.024 0.000 0.984 57 R CA -0.429 55.563 56.100 -0.180 0.000 0.861 57 R CB 1.760 31.631 30.300 -0.715 0.000 1.104 57 R HN 0.888 nan 8.270 nan 0.000 0.451 58 Q N 3.522 123.342 119.800 0.032 0.000 2.340 58 Q HA 0.207 4.547 4.340 0.001 0.000 0.259 58 Q C -1.457 174.512 176.000 -0.052 0.000 0.964 58 Q CA -0.483 55.349 55.803 0.048 0.000 0.900 58 Q CB 0.742 29.521 28.738 0.068 0.000 1.228 58 Q HN 0.515 nan 8.270 nan 0.000 0.449 59 Y N 2.468 122.839 120.300 0.117 0.000 2.331 59 Y HA 0.310 4.861 4.550 0.001 0.000 0.338 59 Y C -0.205 175.738 175.900 0.072 0.000 0.992 59 Y CA -0.772 57.395 58.100 0.112 0.000 1.121 59 Y CB 1.417 39.927 38.460 0.083 0.000 1.184 59 Y HN 0.568 nan 8.280 nan 0.000 0.469 60 D N 2.804 123.315 120.400 0.185 0.000 2.217 60 D HA 0.181 4.822 4.640 0.001 0.000 0.248 60 D C -0.243 176.123 176.300 0.110 0.000 1.008 60 D CA -0.196 53.875 54.000 0.118 0.000 0.914 60 D CB 1.222 42.067 40.800 0.075 0.000 1.182 60 D HN 0.468 nan 8.370 nan 0.000 0.451 61 Q N 0.229 120.076 119.800 0.078 0.000 2.463 61 Q HA -0.160 4.180 4.340 0.001 0.000 0.299 61 Q C -0.622 175.415 176.000 0.062 0.000 1.353 61 Q CA 0.633 56.473 55.803 0.061 0.000 0.828 61 Q CB -1.217 27.552 28.738 0.053 0.000 1.157 61 Q HN 0.448 nan 8.270 nan 0.000 0.436 62 I N 1.413 122.021 120.570 0.063 0.000 2.315 62 I HA 0.257 4.427 4.170 0.001 0.000 0.291 62 I C -1.888 174.244 176.117 0.026 0.000 1.006 62 I CA -2.241 59.085 61.300 0.043 0.000 1.265 62 I CB 1.051 39.072 38.000 0.036 0.000 1.387 62 I HN -0.157 nan 8.210 nan 0.000 0.475 63 P HA 0.303 nan 4.420 nan 0.000 0.271 63 P C -0.583 176.720 177.300 0.006 0.000 1.220 63 P CA 0.214 63.322 63.100 0.013 0.000 0.768 63 P CB 0.572 32.278 31.700 0.010 0.000 0.848 64 I N 1.777 122.353 120.570 0.011 0.000 2.582 64 I HA 0.313 4.484 4.170 0.001 0.000 0.292 64 I C 0.223 176.351 176.117 0.018 0.000 1.066 64 I CA -0.831 60.473 61.300 0.008 0.000 1.053 64 I CB 2.604 40.608 38.000 0.006 0.000 1.241 64 I HN 0.251 nan 8.210 nan 0.000 0.421 65 E N 6.833 127.043 120.200 0.017 0.000 2.109 65 E HA 0.494 4.844 4.350 0.001 0.000 0.278 65 E C -1.289 175.332 176.600 0.036 0.000 0.954 65 E CA -0.561 55.856 56.400 0.029 0.000 0.779 65 E CB 1.203 30.913 29.700 0.017 0.000 1.093 65 E HN 0.483 nan 8.360 nan 0.000 0.401 66 I N 5.018 125.624 120.570 0.060 0.000 2.359 66 I HA 0.149 4.320 4.170 0.001 0.000 0.284 66 I C 0.066 176.234 176.117 0.085 0.000 1.018 66 I CA -0.628 60.703 61.300 0.052 0.000 1.173 66 I CB 1.230 39.251 38.000 0.035 0.000 1.326 66 I HN 0.765 nan 8.210 nan 0.000 0.462 67 C N 5.693 125.033 119.300 0.067 0.000 4.268 67 C HA -0.188 4.273 4.460 0.001 0.000 0.299 67 C C 1.575 176.660 174.990 0.159 0.000 1.429 67 C CA 0.693 59.762 59.018 0.085 0.000 2.018 67 C CB -2.235 25.542 27.740 0.062 0.000 1.277 67 C HN 1.314 nan 8.230 nan 0.000 0.767 68 G N -0.582 108.281 108.800 0.106 0.000 2.176 68 G HA2 -0.211 3.749 3.960 0.001 0.000 0.253 68 G HA3 -0.211 3.749 3.960 0.001 0.000 0.253 68 G C -0.106 174.777 174.900 -0.029 0.000 0.979 68 G CA 0.584 45.711 45.100 0.045 0.000 0.641 68 G HN 0.993 nan 8.290 nan 0.000 0.530 69 H N 0.768 119.840 119.070 0.002 0.000 2.466 69 H HA 0.358 4.914 4.556 0.001 0.000 0.338 69 H C 0.026 175.355 175.328 0.002 0.000 1.091 69 H CA -0.542 55.507 56.048 0.003 0.000 1.207 69 H CB 1.169 30.933 29.762 0.003 0.000 1.466 69 H HN 0.178 nan 8.280 nan 0.000 0.493 70 K N 1.886 122.330 120.400 0.072 0.000 2.276 70 K HA 0.549 4.870 4.320 0.001 0.000 0.283 70 K C -0.465 176.168 176.600 0.055 0.000 1.044 70 K CA -0.452 55.862 56.287 0.046 0.000 0.944 70 K CB 1.358 33.867 32.500 0.015 0.000 1.012 70 K HN 0.553 nan 8.250 nan 0.000 0.472 71 A N 3.576 126.421 122.820 0.042 0.000 2.454 71 A HA 0.742 5.063 4.320 0.001 0.000 0.302 71 A C -0.900 176.700 177.584 0.028 0.000 1.079 71 A CA -0.858 51.200 52.037 0.035 0.000 0.731 71 A CB 0.935 19.955 19.000 0.034 0.000 1.299 71 A HN 0.701 nan 8.150 nan 0.000 0.413 72 I N 1.361 121.947 120.570 0.027 0.000 2.500 72 I HA 0.650 4.821 4.170 0.001 0.000 0.286 72 I C 0.410 176.545 176.117 0.031 0.000 1.063 72 I CA -0.164 61.153 61.300 0.027 0.000 1.062 72 I CB 1.988 40.004 38.000 0.026 0.000 1.223 72 I HN 0.967 nan 8.210 nan 0.000 0.435 73 G N 3.246 112.067 108.800 0.036 0.000 2.428 73 G HA2 0.319 4.279 3.960 0.001 0.000 0.305 73 G HA3 0.319 4.279 3.960 0.001 0.000 0.305 73 G C -1.251 173.682 174.900 0.054 0.000 1.260 73 G CA -0.466 44.659 45.100 0.041 0.000 0.853 73 G HN 0.278 nan 8.290 nan 0.000 0.480 74 T N 0.563 115.150 114.554 0.055 0.000 2.814 74 T HA 0.500 4.851 4.350 0.001 0.000 0.297 74 T C -0.189 174.555 174.700 0.073 0.000 0.956 74 T CA 0.095 62.239 62.100 0.073 0.000 1.123 74 T CB 1.118 70.024 68.868 0.062 0.000 0.902 74 T HN 0.540 nan 8.240 nan 0.000 0.528 75 V N 5.496 125.474 119.914 0.107 0.000 2.487 75 V HA 0.451 4.572 4.120 0.001 0.000 0.298 75 V C -0.182 176.001 176.094 0.149 0.000 1.028 75 V CA -0.911 61.444 62.300 0.093 0.000 0.860 75 V CB 1.612 33.469 31.823 0.057 0.000 0.991 75 V HN 0.714 nan 8.190 nan 0.000 0.427 76 L N 4.922 126.204 121.223 0.098 0.000 2.309 76 L HA 0.725 5.066 4.340 0.001 0.000 0.282 76 L C -0.660 176.252 176.870 0.070 0.000 1.036 76 L CA -0.835 54.064 54.840 0.098 0.000 0.806 76 L CB 1.845 43.936 42.059 0.053 0.000 1.220 76 L HN 0.324 nan 8.230 nan 0.000 0.429 77 V N 1.794 121.754 119.914 0.076 0.000 2.487 77 V HA 0.944 5.064 4.120 0.001 0.000 0.298 77 V C 0.323 176.400 176.094 -0.028 0.000 1.028 77 V CA -0.191 62.119 62.300 0.017 0.000 0.860 77 V CB 1.354 33.195 31.823 0.030 0.000 0.991 77 V HN 1.030 nan 8.190 nan 0.000 0.427 78 G N 5.143 113.922 108.800 -0.035 0.000 2.321 78 G HA2 0.394 4.354 3.960 0.001 0.000 0.296 78 G HA3 0.394 4.354 3.960 0.001 0.000 0.296 78 G C -3.097 171.783 174.900 -0.032 0.000 1.287 78 G CA -0.466 44.610 45.100 -0.041 0.000 0.846 78 G HN 0.393 nan 8.290 nan 0.000 0.508 79 P HA 0.176 nan 4.420 nan 0.000 0.228 79 P C 0.396 177.682 177.300 -0.022 0.000 1.748 79 P CA 0.300 63.387 63.100 -0.022 0.000 0.909 79 P CB -0.299 31.392 31.700 -0.015 0.000 1.882 80 T N 2.211 116.750 114.554 -0.025 0.000 2.919 80 T HA 0.162 4.512 4.350 0.001 0.000 0.302 80 T C -0.865 173.821 174.700 -0.024 0.000 1.031 80 T CA -1.542 60.541 62.100 -0.027 0.000 1.127 80 T CB 0.428 69.279 68.868 -0.028 0.000 0.952 80 T HN 0.100 nan 8.240 nan 0.000 0.540 81 P HA 0.037 nan 4.420 nan 0.000 0.222 81 P C 0.185 177.473 177.300 -0.020 0.000 1.147 81 P CA 0.786 63.873 63.100 -0.021 0.000 0.790 81 P CB -0.164 31.523 31.700 -0.021 0.000 0.780 82 V N -4.846 115.055 119.914 -0.022 0.000 3.178 82 V HA 0.474 4.595 4.120 0.001 0.000 0.302 82 V C -0.917 175.164 176.094 -0.021 0.000 1.262 82 V CA -1.529 60.759 62.300 -0.020 0.000 1.030 82 V CB 1.429 33.241 31.823 -0.018 0.000 1.074 82 V HN -0.243 nan 8.190 nan 0.000 0.438 83 N N 3.090 121.778 118.700 -0.020 0.000 2.447 83 N HA 0.415 5.156 4.740 0.001 0.000 0.263 83 N C -0.308 175.190 175.510 -0.019 0.000 1.226 83 N CA 0.366 53.404 53.050 -0.020 0.000 0.906 83 N CB 0.635 39.110 38.487 -0.020 0.000 1.060 83 N HN 0.955 nan 8.380 nan 0.000 0.468 84 I N -0.840 119.719 120.570 -0.019 0.000 2.545 84 I HA 0.482 4.653 4.170 0.001 0.000 0.292 84 I C -0.769 175.339 176.117 -0.015 0.000 1.040 84 I CA -1.003 60.286 61.300 -0.019 0.000 1.068 84 I CB 1.725 39.711 38.000 -0.023 0.000 1.251 84 I HN 0.041 nan 8.210 nan 0.000 0.424 85 I N 5.365 125.926 120.570 -0.014 0.000 2.304 85 I HA 0.469 4.639 4.170 0.001 0.000 0.291 85 I C 0.940 177.049 176.117 -0.013 0.000 1.018 85 I CA 0.100 61.393 61.300 -0.011 0.000 1.260 85 I CB 0.518 38.512 38.000 -0.011 0.000 1.390 85 I HN 0.890 nan 8.210 nan 0.000 0.475 86 G N 5.750 114.544 108.800 -0.010 0.000 2.557 86 G HA2 0.389 4.350 3.960 0.001 0.000 0.302 86 G HA3 0.389 4.350 3.960 0.001 0.000 0.302 86 G C 0.856 175.751 174.900 -0.008 0.000 1.311 86 G CA -0.535 44.558 45.100 -0.011 0.000 1.030 86 G HN 0.560 nan 8.290 nan 0.000 0.509 87 R N 0.117 120.613 120.500 -0.007 0.000 2.152 87 R HA -0.129 4.212 4.340 0.001 0.000 0.232 87 R C 2.429 178.729 176.300 0.001 0.000 1.117 87 R CA 1.392 57.489 56.100 -0.005 0.000 0.981 87 R CB -0.167 30.131 30.300 -0.004 0.000 0.870 87 R HN 0.703 nan 8.270 nan 0.000 0.451 88 N N 1.282 119.984 118.700 0.004 0.000 2.149 88 N HA -0.201 4.540 4.740 0.001 0.000 0.188 88 N C 1.536 177.052 175.510 0.011 0.000 1.019 88 N CA 1.543 54.599 53.050 0.010 0.000 0.857 88 N CB -0.288 38.208 38.487 0.015 0.000 0.997 88 N HN 0.297 nan 8.380 nan 0.000 0.426 89 L N -0.260 120.968 121.223 0.009 0.000 2.408 89 L HA 0.217 4.557 4.340 0.001 0.000 0.215 89 L C 2.466 179.337 176.870 0.003 0.000 1.081 89 L CA -0.009 54.837 54.840 0.010 0.000 0.840 89 L CB -0.162 41.903 42.059 0.011 0.000 1.002 89 L HN -0.002 nan 8.230 nan 0.000 0.468 90 L N 0.340 121.560 121.223 -0.005 0.000 2.079 90 L HA -0.206 4.135 4.340 0.001 0.000 0.210 90 L C 2.857 179.718 176.870 -0.014 0.000 1.081 90 L CA 2.061 56.892 54.840 -0.015 0.000 0.752 90 L CB -0.930 41.119 42.059 -0.018 0.000 0.896 90 L HN 0.460 nan 8.230 nan 0.000 0.433 91 T N -3.448 111.103 114.554 -0.004 0.000 2.821 91 T HA -0.229 4.122 4.350 0.001 0.000 0.267 91 T C 1.767 176.470 174.700 0.006 0.000 1.046 91 T CA 1.011 63.111 62.100 -0.000 0.000 1.139 91 T CB -0.324 68.546 68.868 0.004 0.000 0.871 91 T HN 0.373 nan 8.240 nan 0.000 0.454 92 Q N 1.070 120.877 119.800 0.011 0.000 2.124 92 Q HA 0.005 4.346 4.340 0.001 0.000 0.202 92 Q C 2.425 178.444 176.000 0.031 0.000 0.977 92 Q CA 1.642 57.458 55.803 0.022 0.000 0.850 92 Q CB -0.513 28.240 28.738 0.026 0.000 0.901 92 Q HN 0.864 nan 8.270 nan 0.000 0.429 93 I N -3.834 116.747 120.570 0.019 0.000 3.684 93 I HA 0.325 4.495 4.170 0.001 0.000 0.304 93 I C 0.820 176.918 176.117 -0.031 0.000 1.278 93 I CA 0.559 61.870 61.300 0.019 0.000 1.272 93 I CB -0.050 37.936 38.000 -0.023 0.000 1.029 93 I HN 0.155 nan 8.210 nan 0.000 0.458 94 G N 1.421 110.211 108.800 -0.017 0.000 2.182 94 G HA2 -0.295 3.666 3.960 0.001 0.000 0.248 94 G HA3 -0.295 3.666 3.960 0.001 0.000 0.248 94 G C 0.168 175.042 174.900 -0.045 0.000 1.042 94 G CA 0.044 45.133 45.100 -0.019 0.000 0.775 94 G HN 0.597 nan 8.290 nan 0.000 0.501 95 C N 2.034 121.302 119.300 -0.053 0.000 2.514 95 C HA 0.817 5.278 4.460 0.001 0.000 0.392 95 C C 1.164 176.137 174.990 -0.028 0.000 1.294 95 C CA 0.743 59.728 59.018 -0.055 0.000 1.957 95 C CB -0.388 27.316 27.740 -0.060 0.000 2.541 95 C HN 1.077 nan 8.230 nan 0.000 0.569 96 T N 4.604 119.145 114.554 -0.022 0.000 2.906 96 T HA 0.605 4.956 4.350 0.001 0.000 0.295 96 T C -0.782 173.923 174.700 0.008 0.000 1.075 96 T CA -0.818 61.279 62.100 -0.005 0.000 1.005 96 T CB 1.006 69.872 68.868 -0.004 0.000 1.136 96 T HN 0.604 nan 8.240 nan 0.000 0.498 97 L N 2.262 123.504 121.223 0.032 0.000 2.312 97 L HA 0.528 4.868 4.340 0.001 0.000 0.281 97 L C 0.130 177.064 176.870 0.106 0.000 1.070 97 L CA -0.758 54.126 54.840 0.072 0.000 0.805 97 L CB 0.732 42.849 42.059 0.097 0.000 1.174 97 L HN 0.676 nan 8.230 nan 0.000 0.434 98 N N 3.853 122.633 118.700 0.133 0.000 2.310 98 N HA 0.631 5.372 4.740 0.001 0.000 0.292 98 N C -1.202 174.444 175.510 0.226 0.000 1.049 98 N CA -0.343 52.764 53.050 0.093 0.000 0.849 98 N CB 2.813 41.313 38.487 0.021 0.000 1.532 98 N HN 0.386 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.935 119.950 -0.025 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 57.986 58.000 -0.024 0.000 1.383 99 F CB 0.000 38.978 39.000 -0.036 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574