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 2azc_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALIDTGADD TVLEEMNLPG RWKPKIIGGI DATA SEQUENCE GGLIKVRQYD QIPIEICGHK AIGTVLIGPT PANIIGRNLL 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 0.000 177.309 177.300 0.014 0.000 1.155 1 P CA 0.000 63.118 63.100 0.029 0.000 0.800 1 P CB 0.000 31.721 31.700 0.036 0.000 0.726 2 Q N 0.621 120.434 119.800 0.022 0.000 2.333 2 Q HA 0.690 5.030 4.340 -0.000 0.000 0.268 2 Q C -1.190 174.827 176.000 0.028 0.000 1.007 2 Q CA -0.589 55.228 55.803 0.022 0.000 0.810 2 Q CB 0.984 29.741 28.738 0.030 0.000 1.264 2 Q HN 0.330 nan 8.270 nan 0.000 0.452 3 I N 3.384 123.965 120.570 0.019 0.000 2.433 3 I HA 0.346 4.516 4.170 -0.000 0.000 0.292 3 I C 0.455 176.580 176.117 0.013 0.000 1.001 3 I CA -0.727 60.586 61.300 0.022 0.000 1.119 3 I CB 2.000 40.005 38.000 0.008 0.000 1.289 3 I HN 0.668 nan 8.210 nan 0.000 0.438 4 T N 3.145 117.720 114.554 0.035 0.000 2.862 4 T HA 0.547 4.897 4.350 -0.000 0.000 0.276 4 T C 0.332 174.981 174.700 -0.085 0.000 0.974 4 T CA -0.667 61.426 62.100 -0.013 0.000 0.966 4 T CB 1.332 70.281 68.868 0.135 0.000 1.072 4 T HN 0.481 nan 8.240 nan 0.000 0.538 5 L N -0.426 120.626 121.223 -0.284 0.000 3.066 5 L HA 0.337 4.677 4.340 -0.000 0.000 0.265 5 L C 1.019 177.728 176.870 -0.269 0.000 1.232 5 L CA -0.578 54.113 54.840 -0.248 0.000 1.031 5 L CB -0.208 41.698 42.059 -0.256 0.000 1.379 5 L HN 0.752 nan 8.230 nan 0.000 0.563 6 W N 1.728 123.026 121.300 -0.004 0.000 2.374 6 W HA -0.106 4.554 4.660 -0.000 0.000 0.288 6 W C 1.346 177.861 176.519 -0.005 0.000 1.218 6 W CA 0.557 57.898 57.345 -0.005 0.000 1.245 6 W CB 0.097 29.555 29.460 -0.003 0.000 1.126 6 W HN 0.120 nan 8.180 nan 0.000 0.545 7 K N -0.223 120.276 120.400 0.165 0.000 2.395 7 K HA 0.563 4.883 4.320 -0.000 0.000 0.245 7 K C -0.384 176.240 176.600 0.040 0.000 1.017 7 K CA -1.100 55.244 56.287 0.095 0.000 0.852 7 K CB 0.995 33.554 32.500 0.097 0.000 1.311 7 K HN -0.272 nan 8.250 nan 0.000 0.452 8 R N 1.402 121.917 120.500 0.026 0.000 2.538 8 R HA 0.038 4.378 4.340 -0.000 0.000 0.282 8 R C -1.837 174.468 176.300 0.009 0.000 1.009 8 R CA -0.983 55.122 56.100 0.008 0.000 1.063 8 R CB -0.060 30.245 30.300 0.007 0.000 0.945 8 R HN 0.465 nan 8.270 nan 0.000 0.414 9 P HA 0.023 nan 4.420 nan 0.000 0.230 9 P C -0.777 176.523 177.300 0.001 0.000 1.791 9 P CA 0.250 63.349 63.100 -0.002 0.000 1.020 9 P CB 0.073 31.764 31.700 -0.014 0.000 1.977 10 L N 2.664 123.892 121.223 0.007 0.000 2.281 10 L HA 0.363 4.703 4.340 -0.000 0.000 0.285 10 L C 0.931 177.807 176.870 0.009 0.000 1.074 10 L CA -0.665 54.179 54.840 0.007 0.000 0.817 10 L CB 1.334 43.398 42.059 0.009 0.000 1.168 10 L HN 0.095 nan 8.230 nan 0.000 0.434 11 V N -0.406 119.512 119.914 0.007 0.000 3.126 11 V HA 0.622 4.742 4.120 -0.000 0.000 0.314 11 V C 0.031 176.132 176.094 0.012 0.000 1.138 11 V CA -0.682 61.624 62.300 0.011 0.000 1.034 11 V CB 1.882 33.711 31.823 0.009 0.000 1.075 11 V HN 0.579 nan 8.190 nan 0.000 0.442 12 T N 3.342 117.906 114.554 0.016 0.000 2.889 12 T HA 0.717 5.067 4.350 -0.000 0.000 0.291 12 T C -0.089 174.622 174.700 0.019 0.000 0.995 12 T CA 0.191 62.300 62.100 0.015 0.000 1.092 12 T CB 0.554 69.432 68.868 0.017 0.000 0.954 12 T HN 0.968 nan 8.240 nan 0.000 0.506 13 I N -0.726 119.852 120.570 0.013 0.000 3.074 13 I HA 0.757 4.927 4.170 -0.000 0.000 0.310 13 I C -1.336 174.787 176.117 0.009 0.000 1.153 13 I CA -1.344 59.965 61.300 0.015 0.000 0.993 13 I CB 2.403 40.409 38.000 0.009 0.000 1.237 13 I HN 0.337 nan 8.210 nan 0.000 0.443 14 K N 4.180 124.585 120.400 0.010 0.000 2.443 14 K HA 0.692 5.012 4.320 -0.000 0.000 0.252 14 K C -1.508 175.092 176.600 -0.000 0.000 0.933 14 K CA -0.596 55.693 56.287 0.003 0.000 0.792 14 K CB 3.051 35.554 32.500 0.006 0.000 1.185 14 K HN 0.696 nan 8.250 nan 0.000 0.425 15 I N 1.494 122.059 120.570 -0.008 0.000 2.571 15 I HA 0.459 4.629 4.170 -0.000 0.000 0.289 15 I C 0.123 176.229 176.117 -0.019 0.000 1.115 15 I CA 0.343 61.634 61.300 -0.015 0.000 1.045 15 I CB 1.339 39.324 38.000 -0.025 0.000 1.238 15 I HN 0.861 nan 8.210 nan 0.000 0.424 16 G N 4.809 113.599 108.800 -0.017 0.000 2.539 16 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.256 16 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.256 16 G C 0.522 175.416 174.900 -0.011 0.000 1.233 16 G CA 0.033 45.124 45.100 -0.016 0.000 0.936 16 G HN 1.313 nan 8.290 nan 0.000 0.571 17 G N -0.118 108.676 108.800 -0.010 0.000 3.702 17 G HA2 0.508 4.468 3.960 -0.000 0.000 0.288 17 G HA3 0.508 4.468 3.960 -0.000 0.000 0.288 17 G C 0.329 175.225 174.900 -0.008 0.000 1.193 17 G CA 0.590 45.686 45.100 -0.007 0.000 0.952 17 G HN 0.652 nan 8.290 nan 0.000 0.544 18 Q N 0.251 120.045 119.800 -0.010 0.000 2.333 18 Q HA 0.475 4.815 4.340 -0.000 0.000 0.267 18 Q C -0.661 175.334 176.000 -0.008 0.000 1.012 18 Q CA -0.603 55.194 55.803 -0.010 0.000 0.824 18 Q CB 2.687 31.416 28.738 -0.015 0.000 1.290 18 Q HN 0.148 nan 8.270 nan 0.000 0.449 19 L N 2.869 124.089 121.223 -0.005 0.000 2.305 19 L HA 0.426 4.766 4.340 -0.000 0.000 0.281 19 L C -0.053 176.815 176.870 -0.004 0.000 1.085 19 L CA 0.081 54.920 54.840 -0.002 0.000 0.813 19 L CB 0.460 42.520 42.059 0.000 0.000 1.157 19 L HN 0.461 nan 8.230 nan 0.000 0.436 20 K N 2.257 122.656 120.400 -0.003 0.000 2.466 20 K HA 0.462 4.782 4.320 -0.000 0.000 0.260 20 K C -1.224 175.376 176.600 -0.001 0.000 1.011 20 K CA -0.914 55.370 56.287 -0.004 0.000 0.871 20 K CB 2.577 35.072 32.500 -0.009 0.000 1.404 20 K HN 0.423 nan 8.250 nan 0.000 0.450 21 E N 0.582 120.781 120.200 -0.001 0.000 2.179 21 E HA 0.618 4.968 4.350 -0.000 0.000 0.275 21 E C -1.690 174.909 176.600 -0.001 0.000 0.945 21 E CA -0.683 55.718 56.400 0.001 0.000 0.792 21 E CB 1.583 31.284 29.700 0.001 0.000 1.125 21 E HN 0.622 nan 8.360 nan 0.000 0.397 22 A N 3.777 126.597 122.820 0.000 0.000 2.549 22 A HA 0.472 4.792 4.320 -0.000 0.000 0.297 22 A C -1.822 175.761 177.584 -0.002 0.000 1.061 22 A CA -0.756 51.280 52.037 -0.002 0.000 0.690 22 A CB 1.298 20.297 19.000 -0.002 0.000 1.287 22 A HN 0.567 nan 8.150 nan 0.000 0.402 23 L N 2.568 123.789 121.223 -0.004 0.000 2.276 23 L HA 0.464 4.804 4.340 -0.000 0.000 0.286 23 L C -0.526 176.339 176.870 -0.008 0.000 1.061 23 L CA -0.421 54.416 54.840 -0.006 0.000 0.807 23 L CB 0.635 42.690 42.059 -0.006 0.000 1.177 23 L HN 0.546 nan 8.230 nan 0.000 0.429 24 I N 4.571 125.135 120.570 -0.011 0.000 2.406 24 I HA 0.117 4.287 4.170 -0.000 0.000 0.293 24 I C -0.116 175.991 176.117 -0.016 0.000 1.101 24 I CA 0.176 61.467 61.300 -0.015 0.000 1.334 24 I CB 0.051 38.039 38.000 -0.020 0.000 1.421 24 I HN 0.564 nan 8.210 nan 0.000 0.513 25 D N 4.788 125.180 120.400 -0.013 0.000 2.454 25 D HA 0.152 4.792 4.640 -0.000 0.000 0.247 25 D C 1.247 177.541 176.300 -0.011 0.000 1.129 25 D CA -0.349 53.643 54.000 -0.013 0.000 0.877 25 D CB 1.166 41.960 40.800 -0.010 0.000 1.082 25 D HN 0.603 nan 8.370 nan 0.000 0.537 26 T N -0.194 114.352 114.554 -0.013 0.000 3.051 26 T HA 0.023 4.373 4.350 -0.000 0.000 0.269 26 T C 1.605 176.301 174.700 -0.007 0.000 1.127 26 T CA 0.644 62.739 62.100 -0.008 0.000 1.107 26 T CB 0.058 68.922 68.868 -0.006 0.000 0.898 26 T HN 0.301 nan 8.240 nan 0.000 0.517 27 G N 0.398 109.192 108.800 -0.010 0.000 3.141 27 G HA2 0.536 4.496 3.960 -0.000 0.000 0.218 27 G HA3 0.536 4.496 3.960 -0.000 0.000 0.218 27 G C 0.334 175.231 174.900 -0.006 0.000 1.170 27 G CA -0.025 45.069 45.100 -0.009 0.000 0.769 27 G HN 0.791 nan 8.290 nan 0.000 0.546 28 A N 0.422 123.240 122.820 -0.004 0.000 2.273 28 A HA 0.544 4.864 4.320 -0.000 0.000 0.315 28 A C 0.600 178.185 177.584 0.002 0.000 1.256 28 A CA -0.503 51.533 52.037 -0.001 0.000 0.851 28 A CB 0.933 19.933 19.000 -0.001 0.000 1.172 28 A HN 0.032 nan 8.150 nan 0.000 0.508 29 D N 0.981 121.383 120.400 0.004 0.000 2.117 29 D HA -0.060 4.580 4.640 -0.000 0.000 0.197 29 D C 0.040 176.345 176.300 0.009 0.000 0.987 29 D CA 1.620 55.624 54.000 0.006 0.000 0.829 29 D CB 0.221 41.026 40.800 0.007 0.000 0.961 29 D HN 0.617 nan 8.370 nan 0.000 0.460 30 D N -0.572 119.834 120.400 0.011 0.000 2.340 30 D HA 0.256 4.896 4.640 -0.000 0.000 0.243 30 D C -0.286 176.023 176.300 0.015 0.000 0.988 30 D CA -0.319 53.691 54.000 0.016 0.000 0.959 30 D CB 1.332 42.145 40.800 0.021 0.000 1.226 30 D HN -0.257 nan 8.370 nan 0.000 0.509 31 T N 0.530 115.096 114.554 0.020 0.000 2.771 31 T HA 0.410 4.760 4.350 -0.000 0.000 0.291 31 T C -0.147 174.565 174.700 0.020 0.000 0.954 31 T CA -0.414 61.697 62.100 0.017 0.000 1.045 31 T CB 0.725 69.604 68.868 0.019 0.000 0.917 31 T HN 0.013 nan 8.240 nan 0.000 0.484 32 V N 5.844 125.765 119.914 0.012 0.000 2.443 32 V HA 0.471 4.591 4.120 -0.000 0.000 0.293 32 V C -0.269 175.826 176.094 0.001 0.000 1.021 32 V CA -0.810 61.496 62.300 0.010 0.000 0.848 32 V CB 1.304 33.131 31.823 0.006 0.000 0.998 32 V HN 0.722 nan 8.190 nan 0.000 0.424 33 L N 3.047 124.269 121.223 -0.003 0.000 2.334 33 L HA 0.602 4.941 4.340 -0.000 0.000 0.272 33 L C 0.431 177.289 176.870 -0.021 0.000 1.020 33 L CA -0.821 54.010 54.840 -0.015 0.000 0.812 33 L CB 1.806 43.849 42.059 -0.027 0.000 1.264 33 L HN 0.550 nan 8.230 nan 0.000 0.439 34 E N 0.690 120.875 120.200 -0.023 0.000 2.415 34 E HA -0.012 4.338 4.350 -0.000 0.000 0.262 34 E C -0.389 176.189 176.600 -0.036 0.000 1.038 34 E CA -0.202 56.182 56.400 -0.026 0.000 0.921 34 E CB 0.579 30.265 29.700 -0.022 0.000 0.950 34 E HN 0.374 nan 8.360 nan 0.000 0.438 35 E N 3.062 123.239 120.200 -0.037 0.000 2.765 35 E HA -0.074 4.276 4.350 -0.000 0.000 0.256 35 E C -0.664 175.904 176.600 -0.053 0.000 0.935 35 E CA 0.991 57.363 56.400 -0.047 0.000 0.954 35 E CB 0.090 29.765 29.700 -0.042 0.000 0.908 35 E HN 0.433 nan 8.360 nan 0.000 0.500 36 M N 1.672 121.229 119.600 -0.072 0.000 2.833 36 M HA 0.405 4.885 4.480 -0.000 0.000 0.270 36 M C -1.405 174.831 176.300 -0.107 0.000 1.209 36 M CA -0.903 54.350 55.300 -0.078 0.000 0.826 36 M CB 1.372 33.923 32.600 -0.082 0.000 1.657 36 M HN 0.208 nan 8.290 nan 0.000 0.492 37 N N 0.759 119.404 118.700 -0.092 0.000 2.434 37 N HA 0.714 5.454 4.740 -0.000 0.000 0.272 37 N C -1.529 173.889 175.510 -0.153 0.000 1.040 37 N CA -0.464 52.530 53.050 -0.094 0.000 0.956 37 N CB 1.292 39.753 38.487 -0.042 0.000 1.108 37 N HN 0.390 nan 8.380 nan 0.000 0.481 38 L N 2.488 123.567 121.223 -0.240 0.000 2.333 38 L HA 0.654 4.994 4.340 -0.000 0.000 0.263 38 L C -2.015 174.790 176.870 -0.107 0.000 1.014 38 L CA -1.854 52.794 54.840 -0.319 0.000 0.820 38 L CB 1.924 43.483 42.059 -0.833 0.000 1.352 38 L HN 0.406 nan 8.230 nan 0.000 0.421 39 P HA 0.454 nan 4.420 nan 0.000 0.281 39 P C -0.103 177.319 177.300 0.203 0.000 1.249 39 P CA 0.135 63.288 63.100 0.088 0.000 0.810 39 P CB 1.580 33.309 31.700 0.049 0.000 1.008 40 G N 1.588 110.499 108.800 0.185 0.000 2.782 40 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.228 40 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.228 40 G C -0.320 174.708 174.900 0.214 0.000 1.372 40 G CA -0.264 44.942 45.100 0.176 0.000 0.862 40 G HN 1.018 nan 8.290 nan 0.000 0.547 41 R N -0.188 120.356 120.500 0.072 0.000 2.615 41 R HA 0.620 4.960 4.340 -0.000 0.000 0.270 41 R C 0.465 176.682 176.300 -0.137 0.000 1.081 41 R CA 0.098 56.140 56.100 -0.097 0.000 1.154 41 R CB 0.779 30.978 30.300 -0.168 0.000 1.063 41 R HN 1.158 nan 8.270 nan 0.000 0.519 42 W N 0.447 121.577 121.300 -0.284 0.000 3.032 42 W HA 0.543 5.203 4.660 0.000 0.000 0.341 42 W C -1.462 174.893 176.519 -0.273 0.000 1.202 42 W CA -1.317 55.721 57.345 -0.512 0.000 1.132 42 W CB 0.856 29.716 29.460 -1.000 0.000 1.465 42 W HN 0.755 nan 8.180 nan 0.000 0.576 43 K N 1.021 121.483 120.400 0.104 0.000 2.443 43 K HA 0.647 4.967 4.320 -0.000 0.000 0.251 43 K C -2.879 173.893 176.600 0.287 0.000 0.972 43 K CA -1.782 54.557 56.287 0.087 0.000 0.833 43 K CB 2.605 35.093 32.500 -0.021 0.000 1.317 43 K HN 0.044 nan 8.250 nan 0.000 0.441 44 P HA 0.185 nan 4.420 nan 0.000 0.277 44 P C -1.469 175.886 177.300 0.092 0.000 1.240 44 P CA -0.365 62.850 63.100 0.191 0.000 0.798 44 P CB 1.158 32.964 31.700 0.176 0.000 0.979 45 K N 1.993 122.430 120.400 0.062 0.000 2.525 45 K HA 0.497 4.817 4.320 -0.000 0.000 0.254 45 K C -1.235 175.381 176.600 0.027 0.000 0.934 45 K CA -0.733 55.578 56.287 0.040 0.000 0.802 45 K CB 1.590 34.113 32.500 0.038 0.000 1.295 45 K HN 0.349 nan 8.250 nan 0.000 0.433 46 I N 6.319 126.902 120.570 0.022 0.000 2.336 46 I HA 0.385 4.555 4.170 -0.000 0.000 0.292 46 I C 0.111 176.235 176.117 0.012 0.000 0.991 46 I CA -0.794 60.515 61.300 0.015 0.000 1.227 46 I CB 1.057 39.065 38.000 0.013 0.000 1.366 46 I HN 0.543 nan 8.210 nan 0.000 0.466 47 I N 2.387 122.962 120.570 0.009 0.000 3.108 47 I HA 1.022 5.192 4.170 -0.000 0.000 0.312 47 I C -0.210 175.910 176.117 0.005 0.000 1.095 47 I CA -0.700 60.604 61.300 0.008 0.000 1.000 47 I CB 2.318 40.323 38.000 0.008 0.000 1.229 47 I HN 0.536 nan 8.210 nan 0.000 0.454 48 G N 0.079 108.881 108.800 0.003 0.000 2.672 48 G HA2 0.782 4.742 3.960 -0.000 0.000 0.292 48 G HA3 0.782 4.742 3.960 -0.000 0.000 0.292 48 G C -1.153 173.747 174.900 0.000 0.000 1.375 48 G CA -0.489 44.612 45.100 0.001 0.000 0.890 48 G HN 1.136 nan 8.290 nan 0.000 0.476 49 G N -1.066 107.733 108.800 -0.001 0.000 2.706 49 G HA2 0.637 4.597 3.960 -0.000 0.000 0.307 49 G HA3 0.637 4.597 3.960 -0.000 0.000 0.307 49 G C -0.764 174.133 174.900 -0.004 0.000 1.307 49 G CA -0.260 44.838 45.100 -0.003 0.000 0.790 49 G HN 1.374 nan 8.290 nan 0.000 0.503 50 I N -1.251 119.316 120.570 -0.005 0.000 2.588 50 I HA 0.633 4.803 4.170 -0.000 0.000 0.283 50 I C 1.218 177.332 176.117 -0.004 0.000 1.119 50 I CA 1.054 62.351 61.300 -0.005 0.000 1.419 50 I CB 1.004 39.001 38.000 -0.006 0.000 1.394 50 I HN 1.695 nan 8.210 nan 0.000 0.562 51 G N 2.494 111.292 108.800 -0.004 0.000 2.339 51 G HA2 0.298 4.258 3.960 -0.000 0.000 0.209 51 G HA3 0.298 4.258 3.960 -0.000 0.000 0.209 51 G C 0.632 175.530 174.900 -0.003 0.000 1.015 51 G CA -0.289 44.809 45.100 -0.003 0.000 0.635 51 G HN 2.269 nan 8.290 nan 0.000 0.499 52 G N -0.994 107.804 108.800 -0.002 0.000 2.325 52 G HA2 0.429 4.389 3.960 -0.000 0.000 0.285 52 G HA3 0.429 4.389 3.960 -0.000 0.000 0.285 52 G C -0.563 174.336 174.900 -0.001 0.000 1.303 52 G CA -0.312 44.787 45.100 -0.001 0.000 0.970 52 G HN 1.016 nan 8.290 nan 0.000 0.490 53 L N 0.184 121.407 121.223 0.000 0.000 2.431 53 L HA 0.899 5.239 4.340 -0.000 0.000 0.260 53 L C 0.505 177.375 176.870 0.000 0.000 1.098 53 L CA -0.904 53.936 54.840 0.001 0.000 0.800 53 L CB 1.507 43.568 42.059 0.003 0.000 1.210 53 L HN 0.771 nan 8.230 nan 0.000 0.465 54 I N 0.162 120.732 120.570 0.001 0.000 2.828 54 I HA 0.247 4.417 4.170 -0.000 0.000 0.295 54 I C -1.451 174.666 176.117 -0.000 0.000 1.459 54 I CA -0.640 60.659 61.300 -0.002 0.000 1.015 54 I CB 2.295 40.292 38.000 -0.005 0.000 1.345 54 I HN 0.534 nan 8.210 nan 0.000 0.449 55 K N 5.740 126.139 120.400 -0.003 0.000 2.185 55 K HA 0.727 5.047 4.320 -0.000 0.000 0.269 55 K C -0.949 175.641 176.600 -0.016 0.000 0.987 55 K CA -0.564 55.722 56.287 -0.001 0.000 0.865 55 K CB 1.634 34.137 32.500 0.006 0.000 1.090 55 K HN 0.451 nan 8.250 nan 0.000 0.450 56 V N 0.075 119.979 119.914 -0.016 0.000 3.156 56 V HA 0.607 4.727 4.120 -0.000 0.000 0.310 56 V C -0.817 175.245 176.094 -0.054 0.000 1.234 56 V CA -1.306 60.971 62.300 -0.038 0.000 1.065 56 V CB 1.760 33.574 31.823 -0.014 0.000 1.088 56 V HN 0.684 nan 8.190 nan 0.000 0.451 57 R N 1.162 121.605 120.500 -0.095 0.000 2.297 57 R HA 0.477 4.817 4.340 -0.000 0.000 0.308 57 R C -0.674 175.632 176.300 0.011 0.000 1.029 57 R CA -0.380 55.634 56.100 -0.144 0.000 0.929 57 R CB 1.488 31.576 30.300 -0.352 0.000 1.046 57 R HN 0.883 nan 8.270 nan 0.000 0.461 58 Q N 3.304 123.109 119.800 0.008 0.000 2.333 58 Q HA 0.253 4.593 4.340 -0.000 0.000 0.265 58 Q C -1.606 174.376 176.000 -0.029 0.000 0.989 58 Q CA -0.572 55.265 55.803 0.058 0.000 0.842 58 Q CB 0.976 29.749 28.738 0.059 0.000 1.262 58 Q HN 0.496 nan 8.270 nan 0.000 0.451 59 Y N 1.912 122.276 120.300 0.107 0.000 2.377 59 Y HA 0.370 4.920 4.550 -0.000 0.000 0.339 59 Y C -0.132 175.810 175.900 0.071 0.000 1.011 59 Y CA -0.674 57.492 58.100 0.110 0.000 1.093 59 Y CB 1.638 40.153 38.460 0.092 0.000 1.201 59 Y HN 0.583 nan 8.280 nan 0.000 0.455 60 D N 1.580 122.092 120.400 0.186 0.000 2.326 60 D HA 0.218 4.858 4.640 -0.000 0.000 0.248 60 D C -0.646 175.717 176.300 0.106 0.000 1.001 60 D CA -0.527 53.542 54.000 0.116 0.000 0.961 60 D CB 1.336 42.177 40.800 0.069 0.000 1.183 60 D HN 0.566 nan 8.370 nan 0.000 0.502 61 Q N 0.045 119.890 119.800 0.074 0.000 2.447 61 Q HA -0.170 4.170 4.340 -0.000 0.000 0.348 61 Q C -0.668 175.369 176.000 0.061 0.000 1.421 61 Q CA 0.417 56.255 55.803 0.058 0.000 0.978 61 Q CB -0.851 27.916 28.738 0.048 0.000 1.191 61 Q HN 0.296 nan 8.270 nan 0.000 0.371 62 I N 1.210 121.817 120.570 0.060 0.000 2.339 62 I HA 0.349 4.519 4.170 -0.000 0.000 0.290 62 I C -2.027 174.108 176.117 0.029 0.000 0.994 62 I CA -2.655 58.672 61.300 0.045 0.000 1.191 62 I CB 1.021 39.047 38.000 0.043 0.000 1.343 62 I HN -0.006 nan 8.210 nan 0.000 0.458 63 P HA 0.443 nan 4.420 nan 0.000 0.276 63 P C -0.513 176.795 177.300 0.013 0.000 1.230 63 P CA -0.133 62.977 63.100 0.018 0.000 0.776 63 P CB 1.283 32.991 31.700 0.015 0.000 0.888 64 I N 0.743 121.323 120.570 0.017 0.000 2.841 64 I HA 0.371 4.541 4.170 -0.000 0.000 0.298 64 I C -1.399 174.733 176.117 0.024 0.000 1.304 64 I CA -0.924 60.384 61.300 0.015 0.000 1.019 64 I CB 2.423 40.431 38.000 0.013 0.000 1.282 64 I HN 0.245 nan 8.210 nan 0.000 0.432 65 E N 6.924 127.139 120.200 0.025 0.000 2.199 65 E HA 0.578 4.928 4.350 -0.000 0.000 0.265 65 E C -1.656 174.972 176.600 0.047 0.000 0.882 65 E CA -0.649 55.775 56.400 0.040 0.000 0.759 65 E CB 1.708 31.425 29.700 0.028 0.000 1.148 65 E HN 0.516 nan 8.360 nan 0.000 0.412 66 I N 4.447 125.061 120.570 0.075 0.000 2.382 66 I HA 0.216 4.386 4.170 -0.000 0.000 0.285 66 I C -0.179 176.007 176.117 0.114 0.000 1.007 66 I CA -0.871 60.467 61.300 0.064 0.000 1.142 66 I CB 1.338 39.357 38.000 0.031 0.000 1.289 66 I HN 0.743 nan 8.210 nan 0.000 0.453 67 C N 5.359 124.714 119.300 0.091 0.000 4.268 67 C HA -0.167 4.292 4.460 -0.000 0.000 0.299 67 C C 1.594 176.707 174.990 0.204 0.000 1.429 67 C CA 0.872 59.965 59.018 0.124 0.000 2.018 67 C CB -2.367 25.437 27.740 0.108 0.000 1.277 67 C HN 1.314 nan 8.230 nan 0.000 0.767 68 G N -0.947 107.926 108.800 0.122 0.000 2.157 68 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.248 68 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.248 68 G C -0.175 174.687 174.900 -0.063 0.000 0.979 68 G CA 0.498 45.616 45.100 0.031 0.000 0.650 68 G HN 0.899 nan 8.290 nan 0.000 0.529 69 H N 0.675 119.747 119.070 0.004 0.000 2.511 69 H HA 0.342 4.898 4.556 -0.000 0.000 0.328 69 H C 0.118 175.449 175.328 0.004 0.000 1.044 69 H CA -0.620 55.430 56.048 0.004 0.000 1.212 69 H CB 1.149 30.914 29.762 0.005 0.000 1.428 69 H HN 0.181 nan 8.280 nan 0.000 0.483 70 K N 1.909 122.353 120.400 0.074 0.000 2.298 70 K HA 0.557 4.877 4.320 -0.000 0.000 0.280 70 K C -0.369 176.266 176.600 0.058 0.000 1.032 70 K CA -0.340 55.977 56.287 0.051 0.000 0.958 70 K CB 1.212 33.725 32.500 0.021 0.000 0.978 70 K HN 0.613 nan 8.250 nan 0.000 0.472 71 A N 3.167 126.014 122.820 0.045 0.000 2.566 71 A HA 0.784 5.104 4.320 -0.000 0.000 0.292 71 A C -1.232 176.370 177.584 0.030 0.000 1.112 71 A CA -0.845 51.215 52.037 0.039 0.000 0.707 71 A CB 1.193 20.215 19.000 0.038 0.000 1.302 71 A HN 0.647 nan 8.150 nan 0.000 0.409 72 I N 0.201 120.789 120.570 0.029 0.000 2.571 72 I HA 0.688 4.858 4.170 -0.000 0.000 0.289 72 I C 0.246 176.382 176.117 0.031 0.000 1.115 72 I CA -0.345 60.972 61.300 0.029 0.000 1.045 72 I CB 2.227 40.243 38.000 0.027 0.000 1.238 72 I HN 1.120 nan 8.210 nan 0.000 0.424 73 G N 2.956 111.778 108.800 0.036 0.000 2.340 73 G HA2 0.328 4.288 3.960 -0.000 0.000 0.299 73 G HA3 0.328 4.288 3.960 -0.000 0.000 0.299 73 G C -1.289 173.642 174.900 0.053 0.000 1.291 73 G CA -0.556 44.568 45.100 0.039 0.000 0.841 73 G HN 0.371 nan 8.290 nan 0.000 0.500 74 T N 0.130 114.717 114.554 0.054 0.000 2.901 74 T HA 0.492 4.842 4.350 -0.000 0.000 0.301 74 T C -0.135 174.609 174.700 0.073 0.000 1.012 74 T CA 0.118 62.262 62.100 0.073 0.000 1.135 74 T CB 1.271 70.177 68.868 0.063 0.000 0.936 74 T HN 0.599 nan 8.240 nan 0.000 0.539 75 V N 4.705 124.682 119.914 0.105 0.000 2.588 75 V HA 0.467 4.587 4.120 -0.000 0.000 0.304 75 V C -0.290 175.886 176.094 0.138 0.000 1.042 75 V CA -0.849 61.505 62.300 0.090 0.000 0.877 75 V CB 1.739 33.598 31.823 0.059 0.000 0.996 75 V HN 0.695 nan 8.190 nan 0.000 0.425 76 L N 5.159 126.438 121.223 0.094 0.000 2.331 76 L HA 0.647 4.987 4.340 -0.000 0.000 0.275 76 L C -0.881 176.034 176.870 0.075 0.000 1.022 76 L CA -0.738 54.162 54.840 0.101 0.000 0.812 76 L CB 1.873 43.967 42.059 0.057 0.000 1.257 76 L HN 0.358 nan 8.230 nan 0.000 0.435 77 I N 1.395 122.015 120.570 0.083 0.000 2.465 77 I HA 0.759 4.929 4.170 -0.000 0.000 0.291 77 I C 0.326 176.439 176.117 -0.008 0.000 1.014 77 I CA -0.156 61.161 61.300 0.028 0.000 1.093 77 I CB 1.346 39.367 38.000 0.035 0.000 1.267 77 I HN 0.745 nan 8.210 nan 0.000 0.431 78 G N 6.898 115.686 108.800 -0.020 0.000 2.548 78 G HA2 0.490 4.450 3.960 -0.000 0.000 0.301 78 G HA3 0.490 4.450 3.960 -0.000 0.000 0.301 78 G C -2.929 171.956 174.900 -0.026 0.000 1.349 78 G CA -0.492 44.590 45.100 -0.029 0.000 0.792 78 G HN 0.337 nan 8.290 nan 0.000 0.481 79 P HA 0.151 nan 4.420 nan 0.000 0.238 79 P C 0.201 177.492 177.300 -0.015 0.000 1.714 79 P CA 0.340 63.427 63.100 -0.021 0.000 0.908 79 P CB -0.221 31.466 31.700 -0.020 0.000 1.893 80 T N 1.906 116.451 114.554 -0.014 0.000 2.889 80 T HA 0.283 4.633 4.350 -0.000 0.000 0.291 80 T C -1.083 173.610 174.700 -0.011 0.000 0.995 80 T CA -1.940 60.153 62.100 -0.011 0.000 1.092 80 T CB 0.803 69.665 68.868 -0.010 0.000 0.954 80 T HN 0.080 nan 8.240 nan 0.000 0.506 81 P HA 0.259 nan 4.420 nan 0.000 0.237 81 P C -0.220 177.075 177.300 -0.007 0.000 1.178 81 P CA 0.114 63.209 63.100 -0.008 0.000 0.766 81 P CB 0.180 31.876 31.700 -0.006 0.000 0.876 82 A N -0.415 122.400 122.820 -0.008 0.000 2.608 82 A HA 0.442 4.762 4.320 -0.000 0.000 0.292 82 A C -0.960 176.620 177.584 -0.008 0.000 1.066 82 A CA -0.771 51.262 52.037 -0.007 0.000 0.676 82 A CB 0.540 19.536 19.000 -0.005 0.000 1.277 82 A HN -0.149 nan 8.150 nan 0.000 0.413 83 N N 0.752 119.448 118.700 -0.008 0.000 2.475 83 N HA 0.375 5.115 4.740 -0.000 0.000 0.267 83 N C -0.862 174.644 175.510 -0.006 0.000 1.169 83 N CA 0.551 53.596 53.050 -0.008 0.000 0.947 83 N CB 0.606 39.088 38.487 -0.009 0.000 1.061 83 N HN 0.532 nan 8.380 nan 0.000 0.466 84 I N 3.280 123.847 120.570 -0.005 0.000 2.406 84 I HA 0.294 4.464 4.170 -0.000 0.000 0.290 84 I C -0.166 175.950 176.117 -0.002 0.000 0.999 84 I CA -0.732 60.566 61.300 -0.004 0.000 1.124 84 I CB 1.610 39.608 38.000 -0.003 0.000 1.289 84 I HN 0.158 nan 8.210 nan 0.000 0.441 85 I N 5.506 126.074 120.570 -0.003 0.000 2.304 85 I HA 0.372 4.542 4.170 -0.000 0.000 0.291 85 I C 0.835 176.950 176.117 -0.003 0.000 1.018 85 I CA 0.053 61.351 61.300 -0.002 0.000 1.260 85 I CB 0.720 38.717 38.000 -0.005 0.000 1.390 85 I HN 0.614 nan 8.210 nan 0.000 0.475 86 G N 5.640 114.441 108.800 0.002 0.000 2.557 86 G HA2 0.389 4.349 3.960 -0.000 0.000 0.302 86 G HA3 0.389 4.349 3.960 -0.000 0.000 0.302 86 G C 0.863 175.764 174.900 0.001 0.000 1.311 86 G CA -0.541 44.560 45.100 0.001 0.000 1.030 86 G HN 0.576 nan 8.290 nan 0.000 0.509 87 R N -0.461 120.040 120.500 0.001 0.000 2.159 87 R HA -0.156 4.184 4.340 -0.000 0.000 0.237 87 R C 2.315 178.617 176.300 0.004 0.000 1.131 87 R CA 1.706 57.806 56.100 0.001 0.000 0.982 87 R CB -0.317 29.984 30.300 0.002 0.000 0.868 87 R HN 0.797 nan 8.270 nan 0.000 0.453 88 N N 0.264 118.969 118.700 0.008 0.000 2.289 88 N HA -0.154 4.586 4.740 -0.000 0.000 0.184 88 N C 1.495 177.012 175.510 0.012 0.000 1.016 88 N CA 1.027 54.085 53.050 0.012 0.000 0.872 88 N CB -0.076 38.421 38.487 0.017 0.000 0.973 88 N HN 0.204 nan 8.380 nan 0.000 0.433 89 L N -0.493 120.735 121.223 0.010 0.000 2.500 89 L HA 0.225 4.565 4.340 -0.000 0.000 0.219 89 L C 2.036 178.906 176.870 0.001 0.000 1.057 89 L CA -0.004 54.841 54.840 0.010 0.000 0.854 89 L CB -0.111 41.955 42.059 0.011 0.000 1.078 89 L HN 0.165 nan 8.230 nan 0.000 0.480 90 L N 0.213 121.432 121.223 -0.007 0.000 2.046 90 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 90 L C 2.801 179.660 176.870 -0.018 0.000 1.077 90 L CA 2.004 56.832 54.840 -0.019 0.000 0.747 90 L CB -0.990 41.058 42.059 -0.019 0.000 0.896 90 L HN 0.436 nan 8.230 nan 0.000 0.432 91 T N -3.309 111.241 114.554 -0.007 0.000 2.788 91 T HA -0.245 4.105 4.350 -0.000 0.000 0.268 91 T C 1.768 176.469 174.700 0.001 0.000 1.044 91 T CA 1.027 63.124 62.100 -0.004 0.000 1.139 91 T CB -0.351 68.517 68.868 0.001 0.000 0.867 91 T HN 0.364 nan 8.240 nan 0.000 0.454 92 Q N 0.956 120.760 119.800 0.007 0.000 2.181 92 Q HA 0.011 4.351 4.340 -0.000 0.000 0.205 92 Q C 2.216 178.232 176.000 0.026 0.000 0.980 92 Q CA 1.428 57.241 55.803 0.018 0.000 0.862 92 Q CB -0.448 28.303 28.738 0.022 0.000 0.905 92 Q HN 0.863 nan 8.270 nan 0.000 0.429 93 I N -4.454 116.120 120.570 0.006 0.000 3.904 93 I HA 0.396 4.566 4.170 -0.000 0.000 0.333 93 I C 0.701 176.794 176.117 -0.040 0.000 1.361 93 I CA 0.280 61.579 61.300 -0.001 0.000 1.116 93 I CB 0.070 38.019 38.000 -0.084 0.000 1.028 93 I HN 0.101 nan 8.210 nan 0.000 0.398 94 G N 1.801 110.590 108.800 -0.019 0.000 2.221 94 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.265 94 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.265 94 G C 0.219 175.093 174.900 -0.043 0.000 1.041 94 G CA 0.204 45.292 45.100 -0.020 0.000 0.807 94 G HN 0.647 nan 8.290 nan 0.000 0.502 95 C N 1.766 121.031 119.300 -0.057 0.000 2.585 95 C HA 0.823 5.283 4.460 -0.000 0.000 0.406 95 C C 1.136 176.106 174.990 -0.033 0.000 1.312 95 C CA 0.748 59.730 59.018 -0.060 0.000 1.924 95 C CB -0.295 27.404 27.740 -0.068 0.000 2.578 95 C HN 1.154 nan 8.230 nan 0.000 0.580 96 T N 4.491 119.029 114.554 -0.027 0.000 2.883 96 T HA 0.610 4.960 4.350 -0.000 0.000 0.296 96 T C -0.888 173.810 174.700 -0.003 0.000 1.117 96 T CA -0.814 61.277 62.100 -0.015 0.000 1.006 96 T CB 0.971 69.828 68.868 -0.019 0.000 1.191 96 T HN 0.623 nan 8.240 nan 0.000 0.508 97 L N 1.795 123.026 121.223 0.013 0.000 2.307 97 L HA 0.643 4.983 4.340 -0.000 0.000 0.282 97 L C -0.568 176.327 176.870 0.042 0.000 1.051 97 L CA -0.768 54.102 54.840 0.051 0.000 0.804 97 L CB 1.234 43.347 42.059 0.091 0.000 1.197 97 L HN 0.763 nan 8.230 nan 0.000 0.431 98 N N 2.788 121.536 118.700 0.080 0.000 2.308 98 N HA 0.777 5.517 4.740 -0.000 0.000 0.283 98 N C -1.247 174.350 175.510 0.144 0.000 1.105 98 N CA -0.535 52.517 53.050 0.004 0.000 0.840 98 N CB 2.230 40.704 38.487 -0.021 0.000 1.633 98 N HN 0.443 nan 8.380 nan 0.000 0.476 99 F N 0.000 119.938 119.950 -0.020 0.000 2.286 99 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 99 F CA 0.000 57.988 58.000 -0.020 0.000 1.383 99 F CB 0.000 38.982 39.000 -0.031 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574