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 2p3b_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL 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 0.000 177.310 177.300 0.016 0.000 1.155 1 P CA 0.000 63.116 63.100 0.027 0.000 0.800 1 P CB 0.000 31.714 31.700 0.024 0.000 0.726 2 Q N 1.105 120.920 119.800 0.024 0.000 2.290 2 Q HA 0.661 5.012 4.340 0.018 0.000 0.259 2 Q C -1.040 174.979 176.000 0.032 0.000 0.941 2 Q CA -0.582 55.236 55.803 0.026 0.000 0.912 2 Q CB 0.938 29.696 28.738 0.033 0.000 1.244 2 Q HN 0.392 nan 8.270 nan 0.000 0.441 3 I N 4.262 124.848 120.570 0.027 0.000 2.382 3 I HA 0.240 4.421 4.170 0.018 0.000 0.286 3 I C 0.431 176.569 176.117 0.035 0.000 1.002 3 I CA -0.707 60.611 61.300 0.031 0.000 1.135 3 I CB 1.729 39.736 38.000 0.012 0.000 1.288 3 I HN 0.712 nan 8.210 nan 0.000 0.448 4 T N 3.564 118.161 114.554 0.072 0.000 2.788 4 T HA 0.423 4.784 4.350 0.018 0.000 0.287 4 T C 0.469 175.171 174.700 0.002 0.000 1.007 4 T CA -0.446 61.698 62.100 0.073 0.000 1.005 4 T CB 1.244 70.268 68.868 0.259 0.000 1.012 4 T HN 0.484 nan 8.240 nan 0.000 0.530 5 L N -0.363 120.755 121.223 -0.175 0.000 3.066 5 L HA 0.333 4.683 4.340 0.018 0.000 0.265 5 L C 1.076 177.782 176.870 -0.273 0.000 1.232 5 L CA -0.582 54.133 54.840 -0.210 0.000 1.031 5 L CB -0.154 41.764 42.059 -0.235 0.000 1.379 5 L HN 0.757 nan 8.230 nan 0.000 0.563 6 W N 0.339 121.633 121.300 -0.010 0.000 2.374 6 W HA -0.099 4.572 4.660 0.018 0.000 0.288 6 W C 1.414 177.927 176.519 -0.010 0.000 1.218 6 W CA 0.538 57.877 57.345 -0.010 0.000 1.245 6 W CB 0.081 29.537 29.460 -0.007 0.000 1.126 6 W HN -0.097 nan 8.180 nan 0.000 0.545 7 K N -0.034 120.464 120.400 0.164 0.000 2.340 7 K HA 0.343 4.674 4.320 0.018 0.000 0.244 7 K C -0.326 176.295 176.600 0.034 0.000 0.973 7 K CA -1.412 54.929 56.287 0.090 0.000 0.828 7 K CB 1.006 33.562 32.500 0.093 0.000 1.226 7 K HN -0.225 nan 8.250 nan 0.000 0.437 8 R N 2.495 123.005 120.500 0.018 0.000 2.504 8 R HA 0.015 4.365 4.340 0.018 0.000 0.291 8 R C -1.833 174.468 176.300 0.003 0.000 0.974 8 R CA -0.890 55.209 56.100 -0.001 0.000 1.077 8 R CB 0.105 30.404 30.300 -0.002 0.000 0.926 8 R HN 0.287 nan 8.270 nan 0.000 0.407 9 P HA 0.028 nan 4.420 nan 0.000 0.244 9 P C -0.746 176.551 177.300 -0.005 0.000 1.769 9 P CA 0.284 63.381 63.100 -0.005 0.000 1.102 9 P CB 0.100 31.790 31.700 -0.016 0.000 1.937 10 L N 3.500 124.723 121.223 0.001 0.000 2.292 10 L HA 0.473 4.823 4.340 0.018 0.000 0.284 10 L C 0.901 177.773 176.870 0.003 0.000 1.065 10 L CA -0.802 54.038 54.840 0.000 0.000 0.806 10 L CB 1.543 43.603 42.059 0.002 0.000 1.175 10 L HN 0.129 nan 8.230 nan 0.000 0.431 11 V N -0.843 119.071 119.914 0.000 0.000 3.102 11 V HA 0.591 4.722 4.120 0.018 0.000 0.312 11 V C -0.016 176.081 176.094 0.005 0.000 1.135 11 V CA -0.733 61.570 62.300 0.004 0.000 1.022 11 V CB 1.790 33.614 31.823 0.002 0.000 1.056 11 V HN 0.630 nan 8.190 nan 0.000 0.436 12 T N 4.261 118.821 114.554 0.010 0.000 2.832 12 T HA 0.606 4.967 4.350 0.018 0.000 0.296 12 T C 0.024 174.731 174.700 0.012 0.000 0.968 12 T CA 0.179 62.285 62.100 0.010 0.000 1.107 12 T CB 0.251 69.127 68.868 0.013 0.000 0.916 12 T HN 0.931 nan 8.240 nan 0.000 0.517 13 I N -0.015 120.558 120.570 0.006 0.000 2.740 13 I HA 0.807 4.988 4.170 0.018 0.000 0.303 13 I C -0.779 175.339 176.117 0.001 0.000 1.044 13 I CA -1.317 59.986 61.300 0.006 0.000 1.064 13 I CB 2.301 40.300 38.000 -0.000 0.000 1.249 13 I HN 0.402 nan 8.210 nan 0.000 0.433 14 K N 5.884 126.285 120.400 0.002 0.000 2.376 14 K HA 0.739 5.070 4.320 0.018 0.000 0.257 14 K C -1.790 174.804 176.600 -0.010 0.000 0.939 14 K CA -0.654 55.630 56.287 -0.004 0.000 0.809 14 K CB 2.140 34.639 32.500 -0.001 0.000 1.121 14 K HN 0.836 nan 8.250 nan 0.000 0.425 15 I N 2.846 123.404 120.570 -0.020 0.000 2.649 15 I HA 0.390 4.570 4.170 0.018 0.000 0.289 15 I C 0.102 176.194 176.117 -0.041 0.000 1.222 15 I CA 0.057 61.338 61.300 -0.031 0.000 1.046 15 I CB 1.810 39.787 38.000 -0.039 0.000 1.272 15 I HN 0.850 nan 8.210 nan 0.000 0.425 16 G N 4.703 113.477 108.800 -0.044 0.000 2.305 16 G HA2 -0.082 3.889 3.960 0.018 0.000 0.287 16 G HA3 -0.082 3.889 3.960 0.018 0.000 0.287 16 G C 1.068 175.949 174.900 -0.033 0.000 1.036 16 G CA 0.562 45.634 45.100 -0.047 0.000 0.887 16 G HN 2.185 nan 8.290 nan 0.000 0.505 17 G N -2.089 106.697 108.800 -0.023 0.000 2.189 17 G HA2 -0.253 3.717 3.960 0.018 0.000 0.267 17 G HA3 -0.253 3.717 3.960 0.018 0.000 0.267 17 G C 0.252 175.142 174.900 -0.017 0.000 0.975 17 G CA 1.340 46.429 45.100 -0.017 0.000 0.644 17 G HN 1.266 nan 8.290 nan 0.000 0.537 18 Q N -0.726 119.061 119.800 -0.021 0.000 2.345 18 Q HA 0.745 5.095 4.340 0.018 0.000 0.268 18 Q C -0.130 175.860 176.000 -0.016 0.000 1.054 18 Q CA -0.840 54.951 55.803 -0.019 0.000 0.835 18 Q CB 2.061 30.784 28.738 -0.025 0.000 1.339 18 Q HN 0.282 nan 8.270 nan 0.000 0.447 19 L N 2.153 123.369 121.223 -0.013 0.000 2.282 19 L HA 0.531 4.881 4.340 0.018 0.000 0.288 19 L C -0.278 176.585 176.870 -0.010 0.000 1.033 19 L CA -0.308 54.527 54.840 -0.009 0.000 0.807 19 L CB 0.863 42.919 42.059 -0.005 0.000 1.209 19 L HN 0.460 nan 8.230 nan 0.000 0.423 20 K N 2.308 122.702 120.400 -0.009 0.000 2.466 20 K HA 0.543 4.873 4.320 0.018 0.000 0.260 20 K C -1.147 175.449 176.600 -0.006 0.000 1.011 20 K CA -0.951 55.330 56.287 -0.010 0.000 0.871 20 K CB 2.559 35.050 32.500 -0.015 0.000 1.404 20 K HN 0.438 nan 8.250 nan 0.000 0.450 21 E N 0.506 120.702 120.200 -0.007 0.000 2.179 21 E HA 0.594 4.954 4.350 0.018 0.000 0.275 21 E C -1.303 175.293 176.600 -0.007 0.000 0.945 21 E CA -0.833 55.564 56.400 -0.005 0.000 0.792 21 E CB 2.049 31.747 29.700 -0.003 0.000 1.125 21 E HN 0.568 nan 8.360 nan 0.000 0.397 22 A N 2.529 125.345 122.820 -0.007 0.000 2.515 22 A HA 0.495 4.826 4.320 0.018 0.000 0.298 22 A C -1.459 176.118 177.584 -0.010 0.000 1.059 22 A CA -0.727 51.304 52.037 -0.010 0.000 0.698 22 A CB 1.205 20.198 19.000 -0.010 0.000 1.289 22 A HN 0.491 nan 8.150 nan 0.000 0.404 23 L N 1.941 123.156 121.223 -0.013 0.000 2.305 23 L HA 0.494 4.844 4.340 0.018 0.000 0.281 23 L C -0.587 176.273 176.870 -0.018 0.000 1.085 23 L CA -0.127 54.704 54.840 -0.015 0.000 0.813 23 L CB 0.522 42.571 42.059 -0.018 0.000 1.157 23 L HN 0.586 nan 8.230 nan 0.000 0.436 24 L N 5.054 126.265 121.223 -0.019 0.000 2.325 24 L HA 0.269 4.619 4.340 0.018 0.000 0.284 24 L C -0.516 176.339 176.870 -0.025 0.000 1.089 24 L CA -0.060 54.767 54.840 -0.023 0.000 0.836 24 L CB 0.369 42.413 42.059 -0.026 0.000 1.184 24 L HN 0.605 nan 8.230 nan 0.000 0.444 25 D N 1.849 122.235 120.400 -0.024 0.000 2.440 25 D HA 0.114 4.765 4.640 0.018 0.000 0.252 25 D C 1.121 177.407 176.300 -0.024 0.000 1.180 25 D CA -0.435 53.550 54.000 -0.026 0.000 0.894 25 D CB 1.471 42.255 40.800 -0.026 0.000 1.111 25 D HN 0.556 nan 8.370 nan 0.000 0.544 26 T N -0.138 114.401 114.554 -0.025 0.000 3.007 26 T HA 0.024 4.385 4.350 0.018 0.000 0.270 26 T C 1.708 176.395 174.700 -0.021 0.000 1.107 26 T CA 0.699 62.787 62.100 -0.020 0.000 1.118 26 T CB 0.030 68.888 68.868 -0.016 0.000 0.889 26 T HN 0.316 nan 8.240 nan 0.000 0.506 27 G N 0.643 109.427 108.800 -0.027 0.000 2.985 27 G HA2 0.493 4.464 3.960 0.018 0.000 0.209 27 G HA3 0.493 4.464 3.960 0.018 0.000 0.209 27 G C 0.418 175.300 174.900 -0.030 0.000 1.165 27 G CA 0.013 45.095 45.100 -0.030 0.000 0.776 27 G HN 0.809 nan 8.290 nan 0.000 0.541 28 A N 0.452 123.257 122.820 -0.026 0.000 2.260 28 A HA 0.528 4.859 4.320 0.018 0.000 0.314 28 A C 0.722 178.297 177.584 -0.016 0.000 1.257 28 A CA -0.497 51.525 52.037 -0.025 0.000 0.871 28 A CB 0.864 19.850 19.000 -0.024 0.000 1.166 28 A HN 0.050 nan 8.150 nan 0.000 0.522 29 D N 1.018 121.410 120.400 -0.014 0.000 2.117 29 D HA -0.065 4.585 4.640 0.018 0.000 0.197 29 D C 0.055 176.356 176.300 0.001 0.000 0.987 29 D CA 1.596 55.594 54.000 -0.004 0.000 0.829 29 D CB 0.226 41.027 40.800 0.001 0.000 0.961 29 D HN 0.615 nan 8.370 nan 0.000 0.460 30 D N -0.650 119.750 120.400 0.000 0.000 2.414 30 D HA 0.266 4.916 4.640 0.018 0.000 0.241 30 D C -0.379 175.923 176.300 0.004 0.000 1.008 30 D CA -0.323 53.682 54.000 0.007 0.000 1.001 30 D CB 1.560 42.368 40.800 0.014 0.000 1.277 30 D HN -0.267 nan 8.370 nan 0.000 0.538 31 T N 0.588 115.149 114.554 0.011 0.000 2.744 31 T HA 0.453 4.814 4.350 0.018 0.000 0.291 31 T C -0.267 174.439 174.700 0.010 0.000 0.957 31 T CA -0.457 61.648 62.100 0.008 0.000 1.002 31 T CB 0.720 69.595 68.868 0.011 0.000 0.919 31 T HN 0.040 nan 8.240 nan 0.000 0.468 32 V N 5.633 125.547 119.914 0.000 0.000 2.525 32 V HA 0.509 4.640 4.120 0.018 0.000 0.299 32 V C -0.392 175.697 176.094 -0.009 0.000 1.034 32 V CA -0.890 61.409 62.300 -0.001 0.000 0.863 32 V CB 1.502 33.319 31.823 -0.009 0.000 0.999 32 V HN 0.725 nan 8.190 nan 0.000 0.423 33 L N 2.909 124.126 121.223 -0.010 0.000 2.334 33 L HA 0.597 4.947 4.340 0.018 0.000 0.273 33 L C 0.542 177.397 176.870 -0.025 0.000 1.013 33 L CA -0.734 54.094 54.840 -0.020 0.000 0.816 33 L CB 2.260 44.302 42.059 -0.028 0.000 1.278 33 L HN 0.626 nan 8.230 nan 0.000 0.431 34 E N 0.713 120.897 120.200 -0.027 0.000 2.442 34 E HA -0.049 4.311 4.350 0.018 0.000 0.260 34 E C -0.456 176.122 176.600 -0.037 0.000 1.148 34 E CA -0.204 56.179 56.400 -0.029 0.000 0.976 34 E CB 0.457 30.142 29.700 -0.026 0.000 0.967 34 E HN 0.356 nan 8.360 nan 0.000 0.454 35 E N 1.333 121.510 120.200 -0.038 0.000 2.652 35 E HA -0.047 4.313 4.350 0.018 0.000 0.255 35 E C -0.473 176.098 176.600 -0.048 0.000 0.952 35 E CA 0.951 57.323 56.400 -0.046 0.000 0.947 35 E CB 0.062 29.738 29.700 -0.041 0.000 0.912 35 E HN 0.347 nan 8.360 nan 0.000 0.489 36 M N 0.751 120.313 119.600 -0.063 0.000 2.682 36 M HA 0.404 4.895 4.480 0.018 0.000 0.272 36 M C -0.892 175.355 176.300 -0.087 0.000 1.232 36 M CA -0.934 54.325 55.300 -0.069 0.000 0.849 36 M CB 1.819 34.373 32.600 -0.078 0.000 1.695 36 M HN 0.176 nan 8.290 nan 0.000 0.481 37 S N 1.515 117.170 115.700 -0.076 0.000 2.465 37 S HA 0.676 5.156 4.470 0.018 0.000 0.279 37 S C -0.974 173.544 174.600 -0.136 0.000 1.201 37 S CA -0.630 57.527 58.200 -0.072 0.000 1.053 37 S CB 0.041 63.225 63.200 -0.028 0.000 0.953 37 S HN 0.595 nan 8.310 nan 0.000 0.488 38 L N 6.807 127.891 121.223 -0.231 0.000 2.341 38 L HA 0.523 4.873 4.340 0.018 0.000 0.278 38 L C -1.902 174.890 176.870 -0.130 0.000 1.005 38 L CA -2.264 52.366 54.840 -0.350 0.000 0.818 38 L CB 1.986 43.495 42.059 -0.916 0.000 1.259 38 L HN 0.541 nan 8.230 nan 0.000 0.418 39 P HA 0.318 nan 4.420 nan 0.000 0.268 39 P C -0.033 177.366 177.300 0.164 0.000 1.205 39 P CA 0.289 63.427 63.100 0.064 0.000 0.771 39 P CB 1.028 32.748 31.700 0.032 0.000 0.858 40 G N 1.454 110.396 108.800 0.238 0.000 2.381 40 G HA2 0.041 4.012 3.960 0.018 0.000 0.672 40 G HA3 0.041 4.012 3.960 0.018 0.000 0.672 40 G C -0.798 174.292 174.900 0.317 0.000 1.324 40 G CA -1.010 44.250 45.100 0.267 0.000 0.975 40 G HN 0.806 nan 8.290 nan 0.000 0.593 41 R N -0.301 120.301 120.500 0.170 0.000 2.637 41 R HA 0.650 5.001 4.340 0.018 0.000 0.269 41 R C 0.057 176.376 176.300 0.032 0.000 1.089 41 R CA 0.144 56.260 56.100 0.026 0.000 1.177 41 R CB 0.829 31.099 30.300 -0.051 0.000 1.091 41 R HN 1.262 nan 8.270 nan 0.000 0.540 42 W N -0.771 120.396 121.300 -0.221 0.000 3.074 42 W HA 0.536 5.206 4.660 0.018 0.000 0.332 42 W C -1.638 174.746 176.519 -0.225 0.000 1.253 42 W CA -1.167 55.941 57.345 -0.395 0.000 1.180 42 W CB 0.965 29.945 29.460 -0.801 0.000 1.445 42 W HN 0.411 nan 8.180 nan 0.000 0.573 43 K N 2.359 122.851 120.400 0.153 0.000 2.270 43 K HA 0.437 4.767 4.320 0.018 0.000 0.255 43 K C -2.424 174.346 176.600 0.283 0.000 0.936 43 K CA -1.748 54.604 56.287 0.108 0.000 0.809 43 K CB 2.493 35.013 32.500 0.033 0.000 1.131 43 K HN -0.009 nan 8.250 nan 0.000 0.427 44 P HA 0.042 nan 4.420 nan 0.000 0.269 44 P C -1.116 176.258 177.300 0.122 0.000 1.209 44 P CA -0.072 63.173 63.100 0.241 0.000 0.776 44 P CB 0.805 32.627 31.700 0.203 0.000 0.876 45 K N 2.060 122.517 120.400 0.095 0.000 2.551 45 K HA 0.513 4.844 4.320 0.018 0.000 0.269 45 K C -1.171 175.476 176.600 0.078 0.000 0.949 45 K CA -0.746 55.585 56.287 0.074 0.000 0.849 45 K CB 1.619 34.158 32.500 0.066 0.000 1.411 45 K HN 0.333 nan 8.250 nan 0.000 0.432 46 M N 4.680 124.337 119.600 0.096 0.000 2.383 46 M HA 0.458 4.949 4.480 0.018 0.000 0.325 46 M C -0.361 176.057 176.300 0.197 0.000 1.092 46 M CA -0.860 54.530 55.300 0.149 0.000 0.961 46 M CB 1.221 33.911 32.600 0.150 0.000 1.672 46 M HN 0.596 nan 8.290 nan 0.000 0.438 47 I N -0.704 119.975 120.570 0.182 0.000 2.785 47 I HA 0.991 5.172 4.170 0.018 0.000 0.302 47 I C -0.071 175.981 176.117 -0.109 0.000 1.069 47 I CA -0.782 60.569 61.300 0.084 0.000 1.045 47 I CB 2.263 40.267 38.000 0.007 0.000 1.236 47 I HN 0.640 nan 8.210 nan 0.000 0.429 48 G N 1.604 110.122 108.800 -0.470 0.000 2.473 48 G HA2 0.832 4.802 3.960 0.018 0.000 0.321 48 G HA3 0.832 4.802 3.960 0.018 0.000 0.321 48 G C -0.722 173.848 174.900 -0.550 0.000 1.200 48 G CA -0.570 43.852 45.100 -1.129 0.000 0.963 48 G HN 1.115 nan 8.290 nan 0.000 0.483 49 G N -0.843 107.673 108.800 -0.473 0.000 2.731 49 G HA2 0.457 4.428 3.960 0.018 0.000 0.309 49 G HA3 0.457 4.428 3.960 0.018 0.000 0.309 49 G C -1.146 173.641 174.900 -0.187 0.000 1.273 49 G CA -0.874 44.076 45.100 -0.251 0.000 0.798 49 G HN 0.678 nan 8.290 nan 0.000 0.509 50 I N 1.458 121.959 120.570 -0.115 0.000 2.683 50 I HA 0.335 4.515 4.170 0.018 0.000 0.286 50 I C 1.552 177.632 176.117 -0.062 0.000 1.175 50 I CA 2.333 63.588 61.300 -0.075 0.000 1.429 50 I CB 1.003 38.970 38.000 -0.055 0.000 1.371 50 I HN 1.460 nan 8.210 nan 0.000 0.569 51 G N 3.481 112.258 108.800 -0.039 0.000 2.179 51 G HA2 -0.040 3.930 3.960 0.018 0.000 0.260 51 G HA3 -0.040 3.930 3.960 0.018 0.000 0.260 51 G C 0.557 175.456 174.900 -0.002 0.000 0.977 51 G CA -0.022 45.068 45.100 -0.017 0.000 0.641 51 G HN 1.635 nan 8.290 nan 0.000 0.533 52 G N -1.737 107.046 108.800 -0.028 0.000 2.278 52 G HA2 0.459 4.429 3.960 0.018 0.000 0.265 52 G HA3 0.459 4.429 3.960 0.018 0.000 0.265 52 G C -1.039 173.822 174.900 -0.065 0.000 1.329 52 G CA -0.246 44.877 45.100 0.038 0.000 1.017 52 G HN 1.001 nan 8.290 nan 0.000 0.472 53 F N 0.878 120.828 119.950 -0.001 0.000 2.507 53 F HA 0.740 5.267 4.527 -0.000 0.000 0.325 53 F C 0.823 176.622 175.800 -0.001 0.000 1.116 53 F CA -0.639 57.361 58.000 -0.000 0.000 0.930 53 F CB 1.923 40.924 39.000 0.002 0.000 1.146 53 F HN 0.618 nan 8.300 nan 0.000 0.447 54 I N -0.152 120.502 120.570 0.140 0.000 2.750 54 I HA 0.577 4.758 4.170 0.018 0.000 0.308 54 I C -0.843 175.331 176.117 0.094 0.000 1.016 54 I CA -1.009 60.343 61.300 0.087 0.000 1.098 54 I CB 1.845 39.863 38.000 0.031 0.000 1.279 54 I HN 0.360 nan 8.210 nan 0.000 0.454 55 K N 3.491 123.928 120.400 0.062 0.000 2.172 55 K HA 0.614 4.945 4.320 0.018 0.000 0.276 55 K C -0.732 175.876 176.600 0.014 0.000 1.013 55 K CA -0.528 55.788 56.287 0.049 0.000 0.913 55 K CB 1.864 34.390 32.500 0.044 0.000 1.055 55 K HN 0.651 nan 8.250 nan 0.000 0.461 56 V N 0.403 120.322 119.914 0.009 0.000 3.141 56 V HA 0.610 4.740 4.120 0.018 0.000 0.312 56 V C -0.813 175.240 176.094 -0.069 0.000 1.157 56 V CA -1.308 60.973 62.300 -0.032 0.000 1.041 56 V CB 1.889 33.709 31.823 -0.005 0.000 1.071 56 V HN 0.697 nan 8.190 nan 0.000 0.441 57 R N 1.363 121.768 120.500 -0.159 0.000 2.346 57 R HA 0.525 4.876 4.340 0.018 0.000 0.311 57 R C -0.662 175.568 176.300 -0.117 0.000 0.983 57 R CA -0.449 55.485 56.100 -0.277 0.000 0.880 57 R CB 1.778 31.592 30.300 -0.811 0.000 1.100 57 R HN 0.892 nan 8.270 nan 0.000 0.453 58 Q N 3.211 122.976 119.800 -0.058 0.000 2.278 58 Q HA 0.229 4.580 4.340 0.018 0.000 0.257 58 Q C -1.490 174.450 176.000 -0.099 0.000 0.928 58 Q CA -0.487 55.316 55.803 -0.000 0.000 0.932 58 Q CB 0.806 29.571 28.738 0.045 0.000 1.221 58 Q HN 0.526 nan 8.270 nan 0.000 0.434 59 Y N 2.368 122.720 120.300 0.087 0.000 2.364 59 Y HA 0.322 4.882 4.550 0.017 0.000 0.340 59 Y C -0.372 175.567 175.900 0.064 0.000 0.975 59 Y CA -0.882 57.274 58.100 0.094 0.000 1.089 59 Y CB 1.569 40.069 38.460 0.067 0.000 1.192 59 Y HN 0.622 nan 8.280 nan 0.000 0.454 60 D N 1.935 122.454 120.400 0.198 0.000 2.277 60 D HA 0.206 4.857 4.640 0.018 0.000 0.250 60 D C -0.385 175.985 176.300 0.115 0.000 1.032 60 D CA -0.448 53.628 54.000 0.126 0.000 0.947 60 D CB 1.069 41.919 40.800 0.084 0.000 1.159 60 D HN 0.563 nan 8.370 nan 0.000 0.460 61 Q N -0.371 119.477 119.800 0.080 0.000 2.452 61 Q HA -0.164 4.187 4.340 0.018 0.000 0.318 61 Q C -0.644 175.392 176.000 0.059 0.000 1.386 61 Q CA 0.392 56.231 55.803 0.061 0.000 0.872 61 Q CB -0.902 27.868 28.738 0.053 0.000 1.151 61 Q HN 0.331 nan 8.270 nan 0.000 0.417 62 I N 1.000 121.605 120.570 0.058 0.000 2.353 62 I HA 0.266 4.446 4.170 0.018 0.000 0.293 62 I C 0.288 176.417 176.117 0.020 0.000 0.992 62 I CA -0.986 60.334 61.300 0.033 0.000 1.268 62 I CB 1.181 39.194 38.000 0.021 0.000 1.387 62 I HN 0.213 nan 8.210 nan 0.000 0.478 63 L N 8.185 129.414 121.223 0.010 0.000 2.319 63 L HA 0.502 4.853 4.340 0.018 0.000 0.280 63 L C -0.554 176.317 176.870 0.002 0.000 1.099 63 L CA 0.290 55.135 54.840 0.009 0.000 0.828 63 L CB 0.607 42.670 42.059 0.007 0.000 1.150 63 L HN 0.540 nan 8.230 nan 0.000 0.442 64 I N 3.984 124.559 120.570 0.009 0.000 2.534 64 I HA 0.376 4.557 4.170 0.018 0.000 0.288 64 I C -1.047 175.081 176.117 0.019 0.000 1.077 64 I CA -0.446 60.858 61.300 0.007 0.000 1.051 64 I CB 1.724 39.727 38.000 0.005 0.000 1.234 64 I HN 0.736 nan 8.210 nan 0.000 0.425 65 E N 7.604 127.815 120.200 0.018 0.000 2.115 65 E HA 0.468 4.828 4.350 0.018 0.000 0.282 65 E C -1.264 175.359 176.600 0.039 0.000 0.987 65 E CA -0.515 55.905 56.400 0.033 0.000 0.797 65 E CB 0.994 30.708 29.700 0.023 0.000 1.086 65 E HN 0.535 nan 8.360 nan 0.000 0.397 66 I N 4.793 125.399 120.570 0.060 0.000 2.337 66 I HA 0.180 4.361 4.170 0.018 0.000 0.285 66 I C -0.166 176.003 176.117 0.087 0.000 1.041 66 I CA -0.686 60.642 61.300 0.046 0.000 1.199 66 I CB 1.110 39.119 38.000 0.016 0.000 1.370 66 I HN 0.719 nan 8.210 nan 0.000 0.470 67 C N 5.588 124.935 119.300 0.077 0.000 4.350 67 C HA -0.164 4.307 4.460 0.018 0.000 0.302 67 C C 1.665 176.774 174.990 0.198 0.000 1.390 67 C CA 0.718 59.803 59.018 0.113 0.000 2.016 67 C CB -2.223 25.573 27.740 0.093 0.000 1.271 67 C HN 1.286 nan 8.230 nan 0.000 0.760 68 G N -0.648 108.222 108.800 0.116 0.000 2.212 68 G HA2 -0.264 3.706 3.960 0.018 0.000 0.266 68 G HA3 -0.264 3.706 3.960 0.018 0.000 0.266 68 G C -0.301 174.594 174.900 -0.007 0.000 0.978 68 G CA 0.840 45.968 45.100 0.047 0.000 0.632 68 G HN 0.964 nan 8.290 nan 0.000 0.537 69 H N 0.912 119.983 119.070 0.002 0.000 2.519 69 H HA 0.564 5.131 4.556 0.018 0.000 0.316 69 H C 0.416 175.745 175.328 0.002 0.000 1.065 69 H CA -0.324 55.725 56.048 0.002 0.000 1.264 69 H CB 0.939 30.703 29.762 0.003 0.000 1.413 69 H HN 0.244 nan 8.280 nan 0.000 0.465 70 K N 2.127 122.578 120.400 0.083 0.000 2.298 70 K HA 0.642 4.973 4.320 0.018 0.000 0.280 70 K C -0.406 176.229 176.600 0.059 0.000 1.032 70 K CA -0.435 55.884 56.287 0.053 0.000 0.958 70 K CB 1.063 33.578 32.500 0.023 0.000 0.978 70 K HN 0.660 nan 8.250 nan 0.000 0.472 71 A N 3.476 126.322 122.820 0.044 0.000 2.498 71 A HA 0.672 5.003 4.320 0.018 0.000 0.298 71 A C -1.085 176.516 177.584 0.028 0.000 1.075 71 A CA -0.791 51.268 52.037 0.036 0.000 0.714 71 A CB 1.033 20.054 19.000 0.035 0.000 1.299 71 A HN 0.673 nan 8.150 nan 0.000 0.407 72 I N 1.049 121.635 120.570 0.027 0.000 2.465 72 I HA 0.683 4.864 4.170 0.018 0.000 0.291 72 I C 0.519 176.654 176.117 0.029 0.000 1.014 72 I CA -0.109 61.206 61.300 0.027 0.000 1.093 72 I CB 2.280 40.295 38.000 0.026 0.000 1.267 72 I HN 0.953 nan 8.210 nan 0.000 0.431 73 G N 3.078 111.899 108.800 0.034 0.000 2.488 73 G HA2 0.319 4.289 3.960 0.018 0.000 0.301 73 G HA3 0.319 4.289 3.960 0.018 0.000 0.301 73 G C -1.350 173.582 174.900 0.053 0.000 1.339 73 G CA -0.475 44.649 45.100 0.039 0.000 0.803 73 G HN 0.318 nan 8.290 nan 0.000 0.482 74 T N 0.356 114.944 114.554 0.056 0.000 2.851 74 T HA 0.504 4.864 4.350 0.018 0.000 0.298 74 T C -0.220 174.523 174.700 0.071 0.000 0.977 74 T CA 0.072 62.217 62.100 0.075 0.000 1.126 74 T CB 1.168 70.074 68.868 0.063 0.000 0.916 74 T HN 0.477 nan 8.240 nan 0.000 0.529 75 V N 5.400 125.375 119.914 0.102 0.000 2.588 75 V HA 0.458 4.589 4.120 0.018 0.000 0.304 75 V C -0.234 175.940 176.094 0.133 0.000 1.042 75 V CA -0.886 61.466 62.300 0.087 0.000 0.877 75 V CB 1.741 33.597 31.823 0.055 0.000 0.996 75 V HN 0.709 nan 8.190 nan 0.000 0.425 76 L N 5.047 126.323 121.223 0.087 0.000 2.325 76 L HA 0.744 5.094 4.340 0.018 0.000 0.279 76 L C -0.695 176.213 176.870 0.063 0.000 1.054 76 L CA -0.819 54.071 54.840 0.083 0.000 0.804 76 L CB 1.787 43.872 42.059 0.044 0.000 1.200 76 L HN 0.309 nan 8.230 nan 0.000 0.436 77 V N 1.380 121.332 119.914 0.062 0.000 2.588 77 V HA 0.946 5.076 4.120 0.018 0.000 0.304 77 V C 0.250 176.323 176.094 -0.035 0.000 1.042 77 V CA -0.253 62.056 62.300 0.016 0.000 0.877 77 V CB 1.502 33.350 31.823 0.042 0.000 0.996 77 V HN 1.024 nan 8.190 nan 0.000 0.425 78 G N 4.879 113.657 108.800 -0.038 0.000 2.340 78 G HA2 0.496 4.467 3.960 0.018 0.000 0.299 78 G HA3 0.496 4.467 3.960 0.018 0.000 0.299 78 G C -3.330 171.551 174.900 -0.032 0.000 1.291 78 G CA -0.662 44.411 45.100 -0.044 0.000 0.841 78 G HN 0.407 nan 8.290 nan 0.000 0.500 79 P HA 0.274 nan 4.420 nan 0.000 0.231 79 P C -0.187 177.103 177.300 -0.018 0.000 1.811 79 P CA 0.177 63.264 63.100 -0.021 0.000 1.051 79 P CB 0.479 32.170 31.700 -0.015 0.000 1.951 80 T N 1.596 116.138 114.554 -0.020 0.000 2.859 80 T HA 0.443 4.803 4.350 0.018 0.000 0.281 80 T C -1.661 173.027 174.700 -0.019 0.000 1.005 80 T CA -2.491 59.597 62.100 -0.021 0.000 1.025 80 T CB 0.977 69.832 68.868 -0.022 0.000 0.977 80 T HN -0.014 nan 8.240 nan 0.000 0.458 81 P HA 0.207 nan 4.420 nan 0.000 0.241 81 P C -0.066 177.224 177.300 -0.016 0.000 1.191 81 P CA 0.202 63.292 63.100 -0.016 0.000 0.771 81 P CB 0.274 31.964 31.700 -0.015 0.000 0.929 82 V N 0.151 120.054 119.914 -0.018 0.000 2.932 82 V HA 0.333 4.463 4.120 0.018 0.000 0.307 82 V C -1.353 174.730 176.094 -0.018 0.000 1.147 82 V CA -1.069 61.221 62.300 -0.017 0.000 0.951 82 V CB 2.263 34.076 31.823 -0.017 0.000 1.031 82 V HN -0.178 nan 8.190 nan 0.000 0.426 83 N N 5.335 124.025 118.700 -0.017 0.000 2.497 83 N HA 0.423 5.173 4.740 0.018 0.000 0.268 83 N C -0.742 174.758 175.510 -0.016 0.000 1.171 83 N CA 0.323 53.363 53.050 -0.017 0.000 0.948 83 N CB 1.147 39.624 38.487 -0.016 0.000 1.069 83 N HN 0.574 nan 8.380 nan 0.000 0.460 84 I N 3.511 124.071 120.570 -0.016 0.000 2.410 84 I HA 0.248 4.428 4.170 0.018 0.000 0.286 84 I C -0.205 175.904 176.117 -0.013 0.000 1.009 84 I CA -0.719 60.571 61.300 -0.017 0.000 1.111 84 I CB 1.463 39.451 38.000 -0.020 0.000 1.262 84 I HN 0.171 nan 8.210 nan 0.000 0.443 85 I N 5.723 126.285 120.570 -0.014 0.000 2.337 85 I HA 0.320 4.501 4.170 0.018 0.000 0.291 85 I C 0.960 177.069 176.117 -0.013 0.000 1.046 85 I CA 0.203 61.496 61.300 -0.012 0.000 1.324 85 I CB 0.276 38.268 38.000 -0.013 0.000 1.409 85 I HN 0.594 nan 8.210 nan 0.000 0.494 86 G N 5.890 114.685 108.800 -0.008 0.000 2.613 86 G HA2 0.398 4.369 3.960 0.018 0.000 0.303 86 G HA3 0.398 4.369 3.960 0.018 0.000 0.303 86 G C 0.835 175.731 174.900 -0.007 0.000 1.312 86 G CA -0.567 44.527 45.100 -0.009 0.000 1.036 86 G HN 0.555 nan 8.290 nan 0.000 0.513 87 R N 0.103 120.600 120.500 -0.005 0.000 2.152 87 R HA -0.114 4.236 4.340 0.018 0.000 0.232 87 R C 2.394 178.695 176.300 0.001 0.000 1.117 87 R CA 1.305 57.403 56.100 -0.004 0.000 0.981 87 R CB -0.131 30.168 30.300 -0.003 0.000 0.870 87 R HN 0.700 nan 8.270 nan 0.000 0.451 88 N N 1.151 119.854 118.700 0.005 0.000 2.205 88 N HA -0.198 4.553 4.740 0.018 0.000 0.186 88 N C 1.530 177.045 175.510 0.010 0.000 1.015 88 N CA 1.439 54.495 53.050 0.010 0.000 0.862 88 N CB -0.230 38.267 38.487 0.016 0.000 0.986 88 N HN 0.299 nan 8.380 nan 0.000 0.429 89 L N -0.193 121.033 121.223 0.006 0.000 2.425 89 L HA 0.207 4.558 4.340 0.018 0.000 0.215 89 L C 2.458 179.325 176.870 -0.005 0.000 1.065 89 L CA 0.020 54.863 54.840 0.005 0.000 0.842 89 L CB -0.186 41.876 42.059 0.005 0.000 1.033 89 L HN -0.021 nan 8.230 nan 0.000 0.474 90 L N 0.266 121.482 121.223 -0.011 0.000 2.079 90 L HA -0.211 4.139 4.340 0.018 0.000 0.210 90 L C 2.816 179.676 176.870 -0.018 0.000 1.081 90 L CA 2.021 56.848 54.840 -0.021 0.000 0.752 90 L CB -1.116 40.931 42.059 -0.021 0.000 0.896 90 L HN 0.456 nan 8.230 nan 0.000 0.433 91 T N -3.473 111.077 114.554 -0.007 0.000 2.833 91 T HA -0.236 4.124 4.350 0.018 0.000 0.269 91 T C 1.769 176.470 174.700 0.001 0.000 1.054 91 T CA 1.065 63.163 62.100 -0.003 0.000 1.135 91 T CB -0.274 68.596 68.868 0.002 0.000 0.869 91 T HN 0.384 nan 8.240 nan 0.000 0.466 92 Q N 0.798 120.601 119.800 0.005 0.000 2.230 92 Q HA 0.123 4.474 4.340 0.018 0.000 0.202 92 Q C 2.260 178.272 176.000 0.020 0.000 0.963 92 Q CA 1.223 57.035 55.803 0.015 0.000 0.866 92 Q CB -0.350 28.399 28.738 0.020 0.000 0.931 92 Q HN 0.865 nan 8.270 nan 0.000 0.452 93 I N -4.320 116.249 120.570 -0.002 0.000 3.875 93 I HA 0.368 4.548 4.170 0.018 0.000 0.329 93 I C 0.782 176.872 176.117 -0.044 0.000 1.295 93 I CA 0.463 61.750 61.300 -0.022 0.000 1.129 93 I CB 0.063 38.002 38.000 -0.102 0.000 1.008 93 I HN 0.119 nan 8.210 nan 0.000 0.413 94 G N 1.618 110.406 108.800 -0.020 0.000 2.160 94 G HA2 -0.307 3.663 3.960 0.018 0.000 0.244 94 G HA3 -0.307 3.663 3.960 0.018 0.000 0.244 94 G C 0.195 175.076 174.900 -0.032 0.000 1.022 94 G CA 0.085 45.176 45.100 -0.014 0.000 0.741 94 G HN 0.629 nan 8.290 nan 0.000 0.508 95 C N 2.193 121.467 119.300 -0.043 0.000 2.499 95 C HA 0.811 5.281 4.460 0.018 0.000 0.386 95 C C 1.151 176.128 174.990 -0.022 0.000 1.293 95 C CA 0.657 59.649 59.018 -0.044 0.000 1.884 95 C CB -0.432 27.275 27.740 -0.055 0.000 2.509 95 C HN 1.095 nan 8.230 nan 0.000 0.566 96 T N 4.928 119.473 114.554 -0.015 0.000 2.916 96 T HA 0.611 4.972 4.350 0.018 0.000 0.292 96 T C -0.712 173.993 174.700 0.009 0.000 1.055 96 T CA -0.798 61.300 62.100 -0.003 0.000 1.009 96 T CB 1.064 69.928 68.868 -0.006 0.000 1.118 96 T HN 0.650 nan 8.240 nan 0.000 0.497 97 L N 2.054 123.294 121.223 0.027 0.000 2.334 97 L HA 0.559 4.910 4.340 0.018 0.000 0.277 97 L C -0.369 176.548 176.870 0.078 0.000 1.075 97 L CA -0.793 54.085 54.840 0.064 0.000 0.804 97 L CB 1.023 43.141 42.059 0.098 0.000 1.174 97 L HN 0.754 nan 8.230 nan 0.000 0.438 98 N N 2.948 121.715 118.700 0.112 0.000 2.310 98 N HA 0.702 5.452 4.740 0.018 0.000 0.292 98 N C -1.196 174.429 175.510 0.193 0.000 1.049 98 N CA -0.495 52.594 53.050 0.066 0.000 0.849 98 N CB 1.987 40.488 38.487 0.024 0.000 1.532 98 N HN 0.420 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.941 119.950 -0.014 0.000 2.286 99 F HA 0.000 4.538 4.527 0.018 0.000 0.279 99 F CA 0.000 57.992 58.000 -0.013 0.000 1.383 99 F CB 0.000 38.986 39.000 -0.023 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574