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 2pwc_1_B 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 0.000 177.307 177.300 0.012 0.000 1.155 1 P CA 0.000 63.115 63.100 0.025 0.000 0.800 1 P CB 0.000 31.713 31.700 0.021 0.000 0.726 2 Q N 0.839 120.651 119.800 0.021 0.000 2.333 2 Q HA 0.684 5.004 4.340 -0.033 0.000 0.265 2 Q C -1.226 174.791 176.000 0.028 0.000 0.989 2 Q CA -0.603 55.214 55.803 0.022 0.000 0.842 2 Q CB 0.988 29.744 28.738 0.031 0.000 1.262 2 Q HN 0.399 nan 8.270 nan 0.000 0.451 3 I N 4.134 124.716 120.570 0.020 0.000 2.382 3 I HA 0.280 4.430 4.170 -0.033 0.000 0.286 3 I C 0.399 176.528 176.117 0.020 0.000 1.002 3 I CA -0.712 60.602 61.300 0.023 0.000 1.135 3 I CB 1.828 39.832 38.000 0.007 0.000 1.288 3 I HN 0.704 nan 8.210 nan 0.000 0.448 4 T N 3.502 118.087 114.554 0.052 0.000 2.788 4 T HA 0.490 4.820 4.350 -0.033 0.000 0.280 4 T C 0.424 175.097 174.700 -0.045 0.000 0.984 4 T CA -0.543 61.575 62.100 0.030 0.000 0.972 4 T CB 1.310 70.303 68.868 0.208 0.000 1.039 4 T HN 0.482 nan 8.240 nan 0.000 0.530 5 L N -0.447 120.627 121.223 -0.250 0.000 3.168 5 L HA 0.336 4.656 4.340 -0.033 0.000 0.277 5 L C 0.999 177.703 176.870 -0.277 0.000 1.245 5 L CA -0.575 54.119 54.840 -0.244 0.000 1.035 5 L CB -0.137 41.756 42.059 -0.276 0.000 1.399 5 L HN 0.758 nan 8.230 nan 0.000 0.580 6 W N 0.663 121.957 121.300 -0.011 0.000 2.392 6 W HA -0.041 4.597 4.660 -0.037 0.000 0.279 6 W C 1.164 177.677 176.519 -0.011 0.000 1.225 6 W CA 0.391 57.730 57.345 -0.011 0.000 1.233 6 W CB -0.025 29.430 29.460 -0.008 0.000 1.122 6 W HN 0.216 nan 8.180 nan 0.000 0.561 7 Q N -0.478 119.422 119.800 0.167 0.000 2.445 7 Q HA 0.404 4.724 4.340 -0.033 0.000 0.281 7 Q C -0.180 175.841 176.000 0.035 0.000 1.101 7 Q CA -1.256 54.602 55.803 0.091 0.000 0.833 7 Q CB 1.520 30.311 28.738 0.089 0.000 1.416 7 Q HN -0.161 nan 8.270 nan 0.000 0.451 8 R N 2.047 122.558 120.500 0.020 0.000 2.538 8 R HA 0.052 4.372 4.340 -0.033 0.000 0.282 8 R C -1.952 174.350 176.300 0.003 0.000 1.009 8 R CA -0.880 55.221 56.100 0.001 0.000 1.063 8 R CB -0.122 30.178 30.300 -0.001 0.000 0.945 8 R HN 0.296 nan 8.270 nan 0.000 0.414 9 P HA 0.064 nan 4.420 nan 0.000 0.237 9 P C -0.709 176.588 177.300 -0.005 0.000 1.788 9 P CA 0.183 63.280 63.100 -0.006 0.000 1.061 9 P CB 0.071 31.760 31.700 -0.018 0.000 1.967 10 L N 2.913 124.137 121.223 0.002 0.000 2.305 10 L HA 0.456 4.777 4.340 -0.033 0.000 0.281 10 L C 0.891 177.764 176.870 0.004 0.000 1.085 10 L CA -0.662 54.178 54.840 0.001 0.000 0.813 10 L CB 1.408 43.469 42.059 0.003 0.000 1.157 10 L HN 0.117 nan 8.230 nan 0.000 0.436 11 V N -0.568 119.348 119.914 0.003 0.000 3.160 11 V HA 0.631 4.731 4.120 -0.033 0.000 0.310 11 V C -0.183 175.915 176.094 0.007 0.000 1.181 11 V CA -0.670 61.634 62.300 0.007 0.000 1.047 11 V CB 1.984 33.810 31.823 0.005 0.000 1.068 11 V HN 0.602 nan 8.190 nan 0.000 0.441 12 T N 3.489 118.050 114.554 0.012 0.000 2.882 12 T HA 0.730 5.060 4.350 -0.033 0.000 0.287 12 T C -0.036 174.671 174.700 0.013 0.000 0.992 12 T CA 0.030 62.136 62.100 0.010 0.000 1.076 12 T CB 0.804 69.678 68.868 0.011 0.000 0.961 12 T HN 0.968 nan 8.240 nan 0.000 0.490 13 I N -0.474 120.100 120.570 0.008 0.000 2.957 13 I HA 0.818 4.968 4.170 -0.033 0.000 0.310 13 I C -0.775 175.344 176.117 0.004 0.000 1.063 13 I CA -1.316 59.989 61.300 0.008 0.000 1.033 13 I CB 2.288 40.290 38.000 0.003 0.000 1.230 13 I HN 0.401 nan 8.210 nan 0.000 0.447 14 K N 4.259 124.662 120.400 0.004 0.000 2.471 14 K HA 0.712 5.012 4.320 -0.033 0.000 0.252 14 K C -1.954 174.643 176.600 -0.006 0.000 0.938 14 K CA -0.663 55.623 56.287 -0.002 0.000 0.796 14 K CB 2.381 34.881 32.500 0.001 0.000 1.161 14 K HN 0.835 nan 8.250 nan 0.000 0.425 15 I N 2.588 123.149 120.570 -0.015 0.000 2.692 15 I HA 0.385 4.536 4.170 -0.033 0.000 0.293 15 I C 0.257 176.356 176.117 -0.030 0.000 1.200 15 I CA 0.008 61.294 61.300 -0.023 0.000 1.036 15 I CB 1.913 39.894 38.000 -0.032 0.000 1.258 15 I HN 0.880 nan 8.210 nan 0.000 0.421 16 G N 4.650 113.432 108.800 -0.030 0.000 2.283 16 G HA2 -0.135 3.805 3.960 -0.033 0.000 0.280 16 G HA3 -0.135 3.805 3.960 -0.033 0.000 0.280 16 G C 1.055 175.942 174.900 -0.022 0.000 1.029 16 G CA 0.609 45.691 45.100 -0.030 0.000 0.840 16 G HN 2.119 nan 8.290 nan 0.000 0.505 17 G N -2.064 106.727 108.800 -0.015 0.000 2.189 17 G HA2 -0.277 3.663 3.960 -0.033 0.000 0.267 17 G HA3 -0.277 3.663 3.960 -0.033 0.000 0.267 17 G C 0.281 175.174 174.900 -0.012 0.000 0.975 17 G CA 1.231 46.324 45.100 -0.012 0.000 0.644 17 G HN 1.217 nan 8.290 nan 0.000 0.537 18 Q N -0.285 119.506 119.800 -0.016 0.000 2.282 18 Q HA 0.691 5.011 4.340 -0.033 0.000 0.260 18 Q C 0.308 176.301 176.000 -0.012 0.000 0.964 18 Q CA -0.764 55.030 55.803 -0.015 0.000 0.880 18 Q CB 1.836 30.562 28.738 -0.020 0.000 1.286 18 Q HN 0.321 nan 8.270 nan 0.000 0.445 19 L N 2.464 123.681 121.223 -0.009 0.000 2.349 19 L HA 0.441 4.761 4.340 -0.033 0.000 0.275 19 L C -0.092 176.773 176.870 -0.009 0.000 1.115 19 L CA -0.024 54.813 54.840 -0.006 0.000 0.820 19 L CB 0.544 42.601 42.059 -0.003 0.000 1.135 19 L HN 0.505 nan 8.230 nan 0.000 0.445 20 K N 1.897 122.292 120.400 -0.008 0.000 2.512 20 K HA 0.355 4.655 4.320 -0.033 0.000 0.263 20 K C -1.183 175.414 176.600 -0.006 0.000 0.966 20 K CA -0.850 55.432 56.287 -0.010 0.000 0.851 20 K CB 2.797 35.288 32.500 -0.015 0.000 1.395 20 K HN 0.478 nan 8.250 nan 0.000 0.440 21 E N 1.202 121.398 120.200 -0.006 0.000 2.216 21 E HA 0.570 4.900 4.350 -0.033 0.000 0.279 21 E C -1.493 175.103 176.600 -0.007 0.000 0.997 21 E CA -0.570 55.828 56.400 -0.004 0.000 0.817 21 E CB 1.301 30.999 29.700 -0.003 0.000 1.096 21 E HN 0.621 nan 8.360 nan 0.000 0.393 22 A N 3.943 126.759 122.820 -0.005 0.000 2.515 22 A HA 0.527 4.828 4.320 -0.033 0.000 0.296 22 A C -1.732 175.848 177.584 -0.008 0.000 1.094 22 A CA -0.809 51.223 52.037 -0.008 0.000 0.718 22 A CB 1.406 20.401 19.000 -0.008 0.000 1.307 22 A HN 0.583 nan 8.150 nan 0.000 0.408 23 L N 1.236 122.453 121.223 -0.011 0.000 2.275 23 L HA 0.542 4.862 4.340 -0.033 0.000 0.288 23 L C -0.737 176.124 176.870 -0.015 0.000 1.046 23 L CA -0.265 54.567 54.840 -0.013 0.000 0.805 23 L CB 0.807 42.856 42.059 -0.015 0.000 1.193 23 L HN 0.577 nan 8.230 nan 0.000 0.426 24 L N 5.101 126.313 121.223 -0.017 0.000 2.342 24 L HA 0.280 4.600 4.340 -0.033 0.000 0.285 24 L C -0.388 176.468 176.870 -0.023 0.000 1.095 24 L CA -0.041 54.787 54.840 -0.021 0.000 0.843 24 L CB 0.244 42.289 42.059 -0.024 0.000 1.201 24 L HN 0.578 nan 8.230 nan 0.000 0.445 25 D N 2.311 122.698 120.400 -0.022 0.000 2.461 25 D HA 0.110 4.730 4.640 -0.033 0.000 0.240 25 D C 1.117 177.404 176.300 -0.022 0.000 1.094 25 D CA -0.340 53.645 54.000 -0.024 0.000 0.868 25 D CB 1.566 42.352 40.800 -0.023 0.000 1.062 25 D HN 0.566 nan 8.370 nan 0.000 0.530 26 T N -0.238 114.302 114.554 -0.023 0.000 3.118 26 T HA 0.083 4.414 4.350 -0.033 0.000 0.260 26 T C 1.707 176.397 174.700 -0.016 0.000 1.139 26 T CA 0.528 62.617 62.100 -0.017 0.000 1.085 26 T CB 0.250 69.109 68.868 -0.015 0.000 0.934 26 T HN 0.284 nan 8.240 nan 0.000 0.518 27 G N 1.127 109.914 108.800 -0.023 0.000 2.551 27 G HA2 0.403 4.344 3.960 -0.033 0.000 0.216 27 G HA3 0.403 4.344 3.960 -0.033 0.000 0.216 27 G C 0.678 175.564 174.900 -0.023 0.000 1.137 27 G CA 0.065 45.150 45.100 -0.025 0.000 0.798 27 G HN 0.790 nan 8.290 nan 0.000 0.536 28 A N 0.944 123.751 122.820 -0.021 0.000 2.347 28 A HA 0.434 4.734 4.320 -0.033 0.000 0.287 28 A C 0.907 178.486 177.584 -0.008 0.000 1.199 28 A CA -0.301 51.725 52.037 -0.018 0.000 0.851 28 A CB 0.421 19.410 19.000 -0.018 0.000 1.118 28 A HN 0.137 nan 8.150 nan 0.000 0.525 29 D N 1.177 121.576 120.400 -0.003 0.000 2.144 29 D HA -0.058 4.562 4.640 -0.033 0.000 0.200 29 D C -0.151 176.156 176.300 0.012 0.000 0.978 29 D CA 1.467 55.471 54.000 0.007 0.000 0.833 29 D CB 0.229 41.038 40.800 0.016 0.000 0.961 29 D HN 0.611 nan 8.370 nan 0.000 0.470 30 D N -0.044 120.363 120.400 0.012 0.000 2.619 30 D HA 0.177 4.797 4.640 -0.033 0.000 0.241 30 D C -0.344 175.964 176.300 0.013 0.000 1.087 30 D CA -0.303 53.708 54.000 0.019 0.000 0.851 30 D CB 1.911 42.729 40.800 0.029 0.000 1.474 30 D HN -0.261 nan 8.370 nan 0.000 0.478 31 T N 0.775 115.339 114.554 0.017 0.000 2.888 31 T HA 0.333 4.664 4.350 -0.033 0.000 0.301 31 T C 0.272 174.983 174.700 0.017 0.000 1.001 31 T CA -0.258 61.850 62.100 0.013 0.000 1.147 31 T CB 0.397 69.275 68.868 0.016 0.000 0.931 31 T HN 0.277 nan 8.240 nan 0.000 0.541 32 V N 3.247 123.165 119.914 0.006 0.000 2.569 32 V HA 0.709 4.809 4.120 -0.033 0.000 0.301 32 V C -0.845 175.244 176.094 -0.007 0.000 1.044 32 V CA -1.039 61.263 62.300 0.004 0.000 0.874 32 V CB 1.220 33.042 31.823 -0.001 0.000 1.002 32 V HN 0.727 nan 8.190 nan 0.000 0.424 33 L N 2.816 124.032 121.223 -0.012 0.000 2.330 33 L HA 0.642 4.962 4.340 -0.033 0.000 0.271 33 L C 0.551 177.402 176.870 -0.032 0.000 1.013 33 L CA -0.785 54.040 54.840 -0.024 0.000 0.816 33 L CB 2.000 44.038 42.059 -0.035 0.000 1.287 33 L HN 0.698 nan 8.230 nan 0.000 0.435 34 E N 0.676 120.856 120.200 -0.033 0.000 2.436 34 E HA -0.060 4.270 4.350 -0.033 0.000 0.262 34 E C -0.348 176.224 176.600 -0.047 0.000 1.063 34 E CA -0.087 56.292 56.400 -0.035 0.000 0.944 34 E CB 0.424 30.106 29.700 -0.030 0.000 0.950 34 E HN 0.347 nan 8.360 nan 0.000 0.444 35 E N 2.468 122.640 120.200 -0.048 0.000 2.708 35 E HA -0.056 4.274 4.350 -0.033 0.000 0.260 35 E C -0.610 175.952 176.600 -0.063 0.000 0.937 35 E CA 0.979 57.344 56.400 -0.059 0.000 0.953 35 E CB 0.089 29.759 29.700 -0.050 0.000 0.915 35 E HN 0.448 nan 8.360 nan 0.000 0.487 36 M N 0.937 120.487 119.600 -0.083 0.000 2.895 36 M HA 0.386 4.846 4.480 -0.033 0.000 0.271 36 M C -1.183 175.043 176.300 -0.124 0.000 1.174 36 M CA -0.841 54.404 55.300 -0.092 0.000 0.816 36 M CB 1.423 33.965 32.600 -0.098 0.000 1.647 36 M HN 0.111 nan 8.290 nan 0.000 0.506 37 S N 1.578 117.211 115.700 -0.112 0.000 2.475 37 S HA 0.785 5.235 4.470 -0.033 0.000 0.281 37 S C -0.771 173.714 174.600 -0.192 0.000 1.198 37 S CA -0.641 57.490 58.200 -0.115 0.000 1.063 37 S CB 0.306 63.473 63.200 -0.055 0.000 0.972 37 S HN 0.468 nan 8.310 nan 0.000 0.486 38 L N 4.586 125.626 121.223 -0.306 0.000 2.354 38 L HA 0.602 4.922 4.340 -0.033 0.000 0.264 38 L C -2.097 174.694 176.870 -0.133 0.000 1.008 38 L CA -2.246 52.373 54.840 -0.369 0.000 0.819 38 L CB 1.946 43.502 42.059 -0.838 0.000 1.339 38 L HN 0.412 nan 8.230 nan 0.000 0.420 39 P HA 0.410 nan 4.420 nan 0.000 0.276 39 P C 0.032 177.452 177.300 0.199 0.000 1.244 39 P CA 0.231 63.379 63.100 0.079 0.000 0.801 39 P CB 1.206 32.935 31.700 0.048 0.000 1.006 40 G N 1.076 109.988 108.800 0.186 0.000 2.660 40 G HA2 -0.155 3.785 3.960 -0.033 0.000 0.215 40 G HA3 -0.155 3.785 3.960 -0.033 0.000 0.215 40 G C -0.780 174.258 174.900 0.229 0.000 1.345 40 G CA -0.746 44.465 45.100 0.184 0.000 0.877 40 G HN 0.730 nan 8.290 nan 0.000 0.549 41 R N -0.125 120.454 120.500 0.132 0.000 2.500 41 R HA 0.593 4.913 4.340 -0.033 0.000 0.277 41 R C 0.344 176.631 176.300 -0.021 0.000 1.026 41 R CA -0.135 55.981 56.100 0.028 0.000 1.058 41 R CB 1.008 31.268 30.300 -0.066 0.000 1.078 41 R HN 0.726 nan 8.270 nan 0.000 0.509 42 W N -0.570 120.550 121.300 -0.300 0.000 2.820 42 W HA 0.738 5.378 4.660 -0.033 0.000 0.350 42 W C -1.098 175.263 176.519 -0.264 0.000 1.116 42 W CA -0.992 56.039 57.345 -0.523 0.000 1.146 42 W CB 0.495 29.358 29.460 -0.995 0.000 1.433 42 W HN 0.483 nan 8.180 nan 0.000 0.561 43 K N 2.029 122.444 120.400 0.026 0.000 2.395 43 K HA 0.702 5.003 4.320 -0.033 0.000 0.247 43 K C -2.982 173.738 176.600 0.199 0.000 0.973 43 K CA -1.690 54.577 56.287 -0.034 0.000 0.828 43 K CB 1.080 33.560 32.500 -0.034 0.000 1.272 43 K HN 0.431 nan 8.250 nan 0.000 0.439 44 P HA 0.458 nan 4.420 nan 0.000 0.278 44 P C -1.216 176.163 177.300 0.132 0.000 1.238 44 P CA -0.229 63.003 63.100 0.219 0.000 0.794 44 P CB 1.281 33.061 31.700 0.134 0.000 0.955 45 K N 2.417 122.895 120.400 0.131 0.000 2.543 45 K HA 0.505 4.805 4.320 -0.033 0.000 0.255 45 K C -1.048 175.614 176.600 0.103 0.000 0.934 45 K CA -0.459 55.887 56.287 0.098 0.000 0.810 45 K CB 1.296 33.850 32.500 0.091 0.000 1.315 45 K HN 0.244 nan 8.250 nan 0.000 0.433 46 M N 5.709 125.378 119.600 0.114 0.000 2.268 46 M HA 0.470 4.930 4.480 -0.033 0.000 0.344 46 M C -0.279 176.160 176.300 0.232 0.000 1.106 46 M CA -0.722 54.683 55.300 0.175 0.000 1.010 46 M CB 0.718 33.423 32.600 0.175 0.000 1.649 46 M HN 0.665 nan 8.290 nan 0.000 0.443 47 I N -0.525 120.164 120.570 0.199 0.000 2.569 47 I HA 0.878 5.028 4.170 -0.033 0.000 0.296 47 I C 0.214 176.280 176.117 -0.085 0.000 1.028 47 I CA -0.976 60.385 61.300 0.103 0.000 1.082 47 I CB 2.113 40.131 38.000 0.030 0.000 1.264 47 I HN 0.674 nan 8.210 nan 0.000 0.429 48 G N 3.072 111.631 108.800 -0.403 0.000 2.347 48 G HA2 0.630 4.570 3.960 -0.033 0.000 0.314 48 G HA3 0.630 4.570 3.960 -0.033 0.000 0.314 48 G C -0.201 174.405 174.900 -0.490 0.000 1.126 48 G CA -0.488 43.985 45.100 -1.046 0.000 0.929 48 G HN 1.021 nan 8.290 nan 0.000 0.441 49 G N 1.052 109.628 108.800 -0.372 0.000 2.795 49 G HA2 0.412 4.352 3.960 -0.033 0.000 0.267 49 G HA3 0.412 4.352 3.960 -0.033 0.000 0.267 49 G C 0.885 175.674 174.900 -0.186 0.000 1.362 49 G CA -0.636 44.337 45.100 -0.213 0.000 1.048 49 G HN 0.397 nan 8.290 nan 0.000 0.547 50 I N 0.667 121.168 120.570 -0.115 0.000 2.264 50 I HA -0.074 4.076 4.170 -0.033 0.000 0.248 50 I C 2.347 178.420 176.117 -0.074 0.000 1.111 50 I CA 1.846 63.095 61.300 -0.084 0.000 1.382 50 I CB -0.692 37.274 38.000 -0.058 0.000 1.060 50 I HN 0.483 nan 8.210 nan 0.000 0.418 51 G N -0.502 108.256 108.800 -0.071 0.000 3.337 51 G HA2 0.481 4.421 3.960 -0.033 0.000 0.246 51 G HA3 0.481 4.421 3.960 -0.033 0.000 0.246 51 G C 0.608 175.485 174.900 -0.038 0.000 1.131 51 G CA 0.489 45.562 45.100 -0.044 0.000 0.773 51 G HN 0.727 nan 8.290 nan 0.000 0.544 52 G N -0.797 107.950 108.800 -0.088 0.000 2.354 52 G HA2 0.128 4.068 3.960 -0.033 0.000 0.582 52 G HA3 0.128 4.068 3.960 -0.033 0.000 0.582 52 G C -1.006 173.812 174.900 -0.137 0.000 1.316 52 G CA -1.239 43.837 45.100 -0.040 0.000 0.995 52 G HN 0.137 nan 8.290 nan 0.000 0.573 53 F N 0.437 120.389 119.950 0.003 0.000 2.384 53 F HA 0.745 5.253 4.527 -0.033 0.000 0.338 53 F C 1.207 177.011 175.800 0.006 0.000 1.103 53 F CA 0.135 58.138 58.000 0.005 0.000 1.157 53 F CB 1.472 40.477 39.000 0.007 0.000 1.167 53 F HN 0.622 nan 8.300 nan 0.000 0.529 54 I N -0.378 120.289 120.570 0.161 0.000 2.969 54 I HA 0.632 4.782 4.170 -0.033 0.000 0.307 54 I C -1.151 175.028 176.117 0.104 0.000 1.149 54 I CA -1.469 59.893 61.300 0.103 0.000 1.008 54 I CB 2.024 40.051 38.000 0.044 0.000 1.232 54 I HN 0.288 nan 8.210 nan 0.000 0.435 55 K N 3.595 124.041 120.400 0.077 0.000 2.258 55 K HA 0.673 4.973 4.320 -0.033 0.000 0.284 55 K C -0.834 175.789 176.600 0.037 0.000 1.051 55 K CA -0.328 56.002 56.287 0.072 0.000 0.923 55 K CB 1.061 33.605 32.500 0.075 0.000 1.046 55 K HN 0.705 nan 8.250 nan 0.000 0.474 56 V N 0.944 120.879 119.914 0.035 0.000 3.158 56 V HA 0.666 4.767 4.120 -0.033 0.000 0.311 56 V C -0.730 175.339 176.094 -0.042 0.000 1.181 56 V CA -1.238 61.050 62.300 -0.019 0.000 1.054 56 V CB 1.778 33.602 31.823 0.000 0.000 1.085 56 V HN 0.710 nan 8.190 nan 0.000 0.446 57 R N 1.420 121.823 120.500 -0.162 0.000 2.265 57 R HA 0.475 4.795 4.340 -0.033 0.000 0.319 57 R C -0.670 175.616 176.300 -0.023 0.000 1.006 57 R CA -0.367 55.572 56.100 -0.268 0.000 0.880 57 R CB 1.514 31.333 30.300 -0.801 0.000 1.077 57 R HN 0.885 nan 8.270 nan 0.000 0.454 58 Q N 3.393 123.228 119.800 0.058 0.000 2.340 58 Q HA 0.223 4.543 4.340 -0.033 0.000 0.259 58 Q C -1.502 174.483 176.000 -0.025 0.000 0.964 58 Q CA -0.563 55.285 55.803 0.075 0.000 0.900 58 Q CB 0.791 29.583 28.738 0.090 0.000 1.228 58 Q HN 0.502 nan 8.270 nan 0.000 0.449 59 Y N 2.395 122.767 120.300 0.121 0.000 2.331 59 Y HA 0.325 4.855 4.550 -0.034 0.000 0.338 59 Y C -0.210 175.734 175.900 0.073 0.000 0.976 59 Y CA -0.842 57.325 58.100 0.112 0.000 1.137 59 Y CB 1.354 39.864 38.460 0.083 0.000 1.172 59 Y HN 0.570 nan 8.280 nan 0.000 0.478 60 D N 1.876 122.387 120.400 0.185 0.000 2.277 60 D HA 0.160 4.780 4.640 -0.033 0.000 0.250 60 D C -0.172 176.193 176.300 0.109 0.000 1.032 60 D CA -0.422 53.650 54.000 0.119 0.000 0.947 60 D CB 1.357 42.203 40.800 0.077 0.000 1.159 60 D HN 0.602 nan 8.370 nan 0.000 0.460 61 Q N 0.125 119.972 119.800 0.079 0.000 2.463 61 Q HA -0.166 4.154 4.340 -0.033 0.000 0.299 61 Q C -0.922 175.114 176.000 0.061 0.000 1.353 61 Q CA 0.249 56.088 55.803 0.061 0.000 0.828 61 Q CB -0.591 28.179 28.738 0.053 0.000 1.157 61 Q HN 0.342 nan 8.270 nan 0.000 0.436 62 I N 1.718 122.325 120.570 0.062 0.000 2.353 62 I HA 0.211 4.361 4.170 -0.033 0.000 0.293 62 I C 0.467 176.601 176.117 0.027 0.000 0.992 62 I CA -0.526 60.800 61.300 0.043 0.000 1.268 62 I CB 1.064 39.087 38.000 0.039 0.000 1.387 62 I HN 0.151 nan 8.210 nan 0.000 0.478 63 L N 7.529 128.763 121.223 0.017 0.000 2.360 63 L HA 0.401 4.722 4.340 -0.033 0.000 0.276 63 L C 0.034 176.908 176.870 0.007 0.000 1.121 63 L CA 0.518 55.366 54.840 0.013 0.000 0.845 63 L CB 0.461 42.526 42.059 0.010 0.000 1.143 63 L HN 0.455 nan 8.230 nan 0.000 0.452 64 I N 2.249 122.826 120.570 0.012 0.000 2.692 64 I HA 0.350 4.500 4.170 -0.033 0.000 0.293 64 I C -1.106 175.022 176.117 0.020 0.000 1.200 64 I CA -0.421 60.885 61.300 0.010 0.000 1.036 64 I CB 1.935 39.940 38.000 0.008 0.000 1.258 64 I HN 0.654 nan 8.210 nan 0.000 0.421 65 E N 7.327 127.539 120.200 0.019 0.000 2.166 65 E HA 0.569 4.900 4.350 -0.033 0.000 0.275 65 E C -1.507 175.116 176.600 0.039 0.000 0.941 65 E CA -0.718 55.701 56.400 0.033 0.000 0.784 65 E CB 1.602 31.316 29.700 0.023 0.000 1.115 65 E HN 0.550 nan 8.360 nan 0.000 0.399 66 I N 4.330 124.938 120.570 0.064 0.000 2.448 66 I HA 0.179 4.329 4.170 -0.033 0.000 0.281 66 I C -0.289 175.882 176.117 0.091 0.000 1.027 66 I CA -0.669 60.664 61.300 0.055 0.000 1.111 66 I CB 1.300 39.319 38.000 0.032 0.000 1.236 66 I HN 0.734 nan 8.210 nan 0.000 0.452 67 C N 5.095 124.438 119.300 0.072 0.000 4.268 67 C HA -0.161 4.279 4.460 -0.033 0.000 0.299 67 C C 1.667 176.762 174.990 0.175 0.000 1.429 67 C CA 0.720 59.798 59.018 0.100 0.000 2.018 67 C CB -2.473 25.318 27.740 0.084 0.000 1.277 67 C HN 1.320 nan 8.230 nan 0.000 0.767 68 G N -1.403 107.464 108.800 0.111 0.000 2.205 68 G HA2 -0.255 3.685 3.960 -0.033 0.000 0.261 68 G HA3 -0.255 3.685 3.960 -0.033 0.000 0.261 68 G C -0.288 174.613 174.900 0.002 0.000 0.980 68 G CA 0.715 45.845 45.100 0.051 0.000 0.632 68 G HN 0.858 nan 8.290 nan 0.000 0.533 69 H N 1.172 120.244 119.070 0.003 0.000 2.517 69 H HA 0.549 5.086 4.556 -0.032 0.000 0.317 69 H C 0.340 175.670 175.328 0.003 0.000 1.080 69 H CA -0.363 55.687 56.048 0.003 0.000 1.301 69 H CB 0.969 30.734 29.762 0.004 0.000 1.425 69 H HN 0.003 nan 8.280 nan 0.000 0.471 70 K N 2.216 122.660 120.400 0.073 0.000 2.276 70 K HA 0.634 4.934 4.320 -0.033 0.000 0.283 70 K C -0.291 176.343 176.600 0.058 0.000 1.044 70 K CA -0.377 55.938 56.287 0.047 0.000 0.944 70 K CB 1.484 33.993 32.500 0.016 0.000 1.012 70 K HN 0.694 nan 8.250 nan 0.000 0.472 71 A N 3.262 126.109 122.820 0.045 0.000 2.515 71 A HA 0.817 5.117 4.320 -0.033 0.000 0.296 71 A C -0.932 176.669 177.584 0.029 0.000 1.094 71 A CA -0.852 51.207 52.037 0.038 0.000 0.718 71 A CB 1.158 20.180 19.000 0.038 0.000 1.307 71 A HN 0.642 nan 8.150 nan 0.000 0.408 72 I N 1.197 121.784 120.570 0.029 0.000 2.531 72 I HA 0.621 4.771 4.170 -0.033 0.000 0.283 72 I C 0.281 176.417 176.117 0.032 0.000 1.083 72 I CA -0.207 61.110 61.300 0.029 0.000 1.071 72 I CB 1.733 39.749 38.000 0.026 0.000 1.210 72 I HN 0.972 nan 8.210 nan 0.000 0.450 73 G N 3.150 111.973 108.800 0.037 0.000 2.570 73 G HA2 0.392 4.332 3.960 -0.033 0.000 0.310 73 G HA3 0.392 4.332 3.960 -0.033 0.000 0.310 73 G C -1.208 173.726 174.900 0.055 0.000 1.266 73 G CA -0.435 44.691 45.100 0.042 0.000 0.825 73 G HN 0.251 nan 8.290 nan 0.000 0.483 74 T N 0.477 115.066 114.554 0.058 0.000 2.851 74 T HA 0.478 4.808 4.350 -0.033 0.000 0.298 74 T C -0.218 174.528 174.700 0.078 0.000 0.977 74 T CA 0.136 62.283 62.100 0.078 0.000 1.126 74 T CB 1.154 70.063 68.868 0.069 0.000 0.916 74 T HN 0.489 nan 8.240 nan 0.000 0.529 75 V N 5.634 125.614 119.914 0.110 0.000 2.444 75 V HA 0.400 4.500 4.120 -0.033 0.000 0.294 75 V C -0.014 176.167 176.094 0.146 0.000 1.022 75 V CA -0.857 61.498 62.300 0.092 0.000 0.850 75 V CB 1.355 33.208 31.823 0.049 0.000 0.992 75 V HN 0.715 nan 8.190 nan 0.000 0.426 76 L N 4.992 126.275 121.223 0.099 0.000 2.379 76 L HA 0.718 5.038 4.340 -0.033 0.000 0.269 76 L C -0.523 176.390 176.870 0.072 0.000 1.084 76 L CA -0.768 54.135 54.840 0.105 0.000 0.802 76 L CB 1.607 43.704 42.059 0.063 0.000 1.175 76 L HN 0.317 nan 8.230 nan 0.000 0.448 77 V N 0.962 120.917 119.914 0.069 0.000 2.531 77 V HA 0.936 5.036 4.120 -0.033 0.000 0.301 77 V C 0.236 176.307 176.094 -0.038 0.000 1.034 77 V CA -0.246 62.059 62.300 0.007 0.000 0.865 77 V CB 1.394 33.224 31.823 0.013 0.000 0.995 77 V HN 1.023 nan 8.190 nan 0.000 0.424 78 G N 4.894 113.669 108.800 -0.042 0.000 2.340 78 G HA2 0.483 4.424 3.960 -0.033 0.000 0.299 78 G HA3 0.483 4.424 3.960 -0.033 0.000 0.299 78 G C -3.264 171.615 174.900 -0.035 0.000 1.291 78 G CA -0.562 44.509 45.100 -0.047 0.000 0.841 78 G HN 0.411 nan 8.290 nan 0.000 0.500 79 P HA 0.241 nan 4.420 nan 0.000 0.225 79 P C 0.124 177.410 177.300 -0.023 0.000 1.813 79 P CA 0.138 63.223 63.100 -0.025 0.000 1.013 79 P CB 0.221 31.909 31.700 -0.021 0.000 1.961 80 T N 2.478 117.018 114.554 -0.023 0.000 2.910 80 T HA 0.246 4.577 4.350 -0.033 0.000 0.293 80 T C -0.890 173.797 174.700 -0.022 0.000 1.015 80 T CA -1.821 60.265 62.100 -0.023 0.000 1.094 80 T CB 0.450 69.305 68.868 -0.022 0.000 0.968 80 T HN 0.096 nan 8.240 nan 0.000 0.521 81 P HA 0.063 nan 4.420 nan 0.000 0.218 81 P C 0.281 177.570 177.300 -0.018 0.000 1.149 81 P CA 0.635 63.723 63.100 -0.020 0.000 0.817 81 P CB 0.206 31.893 31.700 -0.022 0.000 0.785 82 V N -0.585 119.317 119.914 -0.019 0.000 3.120 82 V HA 0.318 4.418 4.120 -0.033 0.000 0.303 82 V C -1.343 174.740 176.094 -0.018 0.000 1.238 82 V CA -1.149 61.141 62.300 -0.017 0.000 1.008 82 V CB 2.128 33.942 31.823 -0.015 0.000 1.064 82 V HN -0.167 nan 8.190 nan 0.000 0.434 83 N N 3.827 122.517 118.700 -0.017 0.000 2.411 83 N HA 0.285 5.005 4.740 -0.033 0.000 0.261 83 N C -0.710 174.792 175.510 -0.015 0.000 1.248 83 N CA 0.721 53.761 53.050 -0.017 0.000 0.885 83 N CB 0.403 38.881 38.487 -0.016 0.000 1.062 83 N HN 0.575 nan 8.380 nan 0.000 0.471 84 I N 3.156 123.718 120.570 -0.014 0.000 2.466 84 I HA 0.259 4.409 4.170 -0.033 0.000 0.289 84 I C -0.292 175.819 176.117 -0.009 0.000 1.026 84 I CA -0.728 60.564 61.300 -0.013 0.000 1.078 84 I CB 1.782 39.773 38.000 -0.015 0.000 1.249 84 I HN 0.180 nan 8.210 nan 0.000 0.429 85 I N 5.599 126.163 120.570 -0.009 0.000 2.301 85 I HA 0.364 4.514 4.170 -0.033 0.000 0.292 85 I C 0.854 176.966 176.117 -0.008 0.000 1.046 85 I CA 0.061 61.357 61.300 -0.007 0.000 1.282 85 I CB 0.299 38.294 38.000 -0.008 0.000 1.409 85 I HN 0.609 nan 8.210 nan 0.000 0.484 86 G N 5.733 114.531 108.800 -0.003 0.000 2.557 86 G HA2 0.392 4.332 3.960 -0.033 0.000 0.302 86 G HA3 0.392 4.332 3.960 -0.033 0.000 0.302 86 G C 0.852 175.751 174.900 -0.001 0.000 1.311 86 G CA -0.551 44.547 45.100 -0.003 0.000 1.030 86 G HN 0.553 nan 8.290 nan 0.000 0.509 87 R N 0.096 120.596 120.500 0.000 0.000 2.152 87 R HA -0.126 4.194 4.340 -0.033 0.000 0.232 87 R C 2.403 178.706 176.300 0.006 0.000 1.117 87 R CA 1.395 57.496 56.100 0.001 0.000 0.981 87 R CB -0.145 30.157 30.300 0.003 0.000 0.870 87 R HN 0.705 nan 8.270 nan 0.000 0.451 88 N N 1.235 119.941 118.700 0.011 0.000 2.223 88 N HA -0.190 4.530 4.740 -0.033 0.000 0.185 88 N C 1.536 177.055 175.510 0.014 0.000 1.016 88 N CA 1.464 54.523 53.050 0.015 0.000 0.863 88 N CB -0.245 38.255 38.487 0.022 0.000 0.983 88 N HN 0.292 nan 8.380 nan 0.000 0.429 89 L N -0.181 121.049 121.223 0.011 0.000 2.408 89 L HA 0.220 4.540 4.340 -0.033 0.000 0.215 89 L C 2.403 179.273 176.870 0.001 0.000 1.081 89 L CA -0.014 54.832 54.840 0.011 0.000 0.840 89 L CB -0.140 41.927 42.059 0.013 0.000 1.002 89 L HN -0.014 nan 8.230 nan 0.000 0.468 90 L N 0.237 121.456 121.223 -0.006 0.000 2.131 90 L HA -0.182 4.138 4.340 -0.033 0.000 0.210 90 L C 2.834 179.694 176.870 -0.017 0.000 1.092 90 L CA 1.918 56.746 54.840 -0.019 0.000 0.759 90 L CB -0.968 41.079 42.059 -0.019 0.000 0.903 90 L HN 0.446 nan 8.230 nan 0.000 0.435 91 T N -3.603 110.948 114.554 -0.005 0.000 2.821 91 T HA -0.221 4.109 4.350 -0.033 0.000 0.267 91 T C 1.800 176.502 174.700 0.003 0.000 1.046 91 T CA 0.899 62.998 62.100 -0.002 0.000 1.139 91 T CB -0.267 68.604 68.868 0.004 0.000 0.871 91 T HN 0.340 nan 8.240 nan 0.000 0.454 92 Q N 0.889 120.695 119.800 0.009 0.000 2.124 92 Q HA 0.004 4.324 4.340 -0.033 0.000 0.202 92 Q C 2.403 178.420 176.000 0.028 0.000 0.977 92 Q CA 1.579 57.394 55.803 0.020 0.000 0.850 92 Q CB -0.396 28.357 28.738 0.024 0.000 0.901 92 Q HN 0.860 nan 8.270 nan 0.000 0.429 93 I N -4.009 116.568 120.570 0.010 0.000 3.684 93 I HA 0.282 4.432 4.170 -0.033 0.000 0.304 93 I C 0.856 176.948 176.117 -0.041 0.000 1.278 93 I CA 0.722 62.020 61.300 -0.002 0.000 1.272 93 I CB -0.059 37.893 38.000 -0.080 0.000 1.029 93 I HN 0.170 nan 8.210 nan 0.000 0.458 94 G N 1.346 110.133 108.800 -0.021 0.000 2.137 94 G HA2 -0.288 3.652 3.960 -0.033 0.000 0.237 94 G HA3 -0.288 3.652 3.960 -0.033 0.000 0.237 94 G C 0.215 175.092 174.900 -0.040 0.000 1.002 94 G CA 0.035 45.125 45.100 -0.017 0.000 0.702 94 G HN 0.572 nan 8.290 nan 0.000 0.515 95 C N 1.971 121.239 119.300 -0.053 0.000 2.593 95 C HA 0.794 5.235 4.460 -0.033 0.000 0.409 95 C C 1.199 176.173 174.990 -0.028 0.000 1.304 95 C CA 0.901 59.887 59.018 -0.053 0.000 2.007 95 C CB -0.298 27.406 27.740 -0.059 0.000 2.614 95 C HN 1.116 nan 8.230 nan 0.000 0.585 96 T N 4.436 118.977 114.554 -0.022 0.000 2.883 96 T HA 0.620 4.950 4.350 -0.033 0.000 0.296 96 T C -0.891 173.810 174.700 0.002 0.000 1.117 96 T CA -0.815 61.280 62.100 -0.009 0.000 1.006 96 T CB 0.951 69.812 68.868 -0.012 0.000 1.191 96 T HN 0.592 nan 8.240 nan 0.000 0.508 97 L N 1.717 122.952 121.223 0.020 0.000 2.307 97 L HA 0.612 4.932 4.340 -0.033 0.000 0.282 97 L C -0.455 176.453 176.870 0.063 0.000 1.051 97 L CA -0.815 54.059 54.840 0.057 0.000 0.804 97 L CB 1.204 43.317 42.059 0.090 0.000 1.197 97 L HN 0.747 nan 8.230 nan 0.000 0.431 98 N N 2.766 121.526 118.700 0.101 0.000 2.336 98 N HA 0.717 5.437 4.740 -0.033 0.000 0.290 98 N C -1.250 174.375 175.510 0.192 0.000 1.058 98 N CA -0.495 52.588 53.050 0.055 0.000 0.865 98 N CB 2.045 40.542 38.487 0.018 0.000 1.581 98 N HN 0.416 nan 8.380 nan 0.000 0.480 99 F N 0.000 119.939 119.950 -0.018 0.000 2.286 99 F HA 0.000 4.529 4.527 0.003 0.000 0.279 99 F CA 0.000 57.990 58.000 -0.016 0.000 1.383 99 F CB 0.000 38.984 39.000 -0.026 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574