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 2hb3_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRNLL TQIGATLNF 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 0.000 177.308 177.300 0.014 0.000 1.155 1 P CA 0.000 63.116 63.100 0.027 0.000 0.800 1 P CB 0.000 31.717 31.700 0.029 0.000 0.726 2 Q N 0.901 120.714 119.800 0.022 0.000 2.394 2 Q HA 0.616 4.957 4.340 0.001 0.000 0.259 2 Q C -1.037 174.981 176.000 0.030 0.000 1.021 2 Q CA -0.499 55.318 55.803 0.023 0.000 0.805 2 Q CB 0.615 29.371 28.738 0.030 0.000 1.226 2 Q HN 0.358 nan 8.270 nan 0.000 0.476 3 I N 4.256 124.838 120.570 0.020 0.000 2.330 3 I HA 0.246 4.417 4.170 0.001 0.000 0.289 3 I C 0.652 176.780 176.117 0.017 0.000 1.001 3 I CA -0.667 60.647 61.300 0.023 0.000 1.193 3 I CB 1.488 39.493 38.000 0.008 0.000 1.345 3 I HN 0.639 nan 8.210 nan 0.000 0.461 4 T N 3.673 118.256 114.554 0.049 0.000 2.788 4 T HA 0.443 4.794 4.350 0.001 0.000 0.287 4 T C 0.458 175.130 174.700 -0.047 0.000 1.007 4 T CA -0.516 61.598 62.100 0.023 0.000 1.005 4 T CB 1.314 70.300 68.868 0.196 0.000 1.012 4 T HN 0.495 nan 8.240 nan 0.000 0.530 5 L N -0.289 120.781 121.223 -0.255 0.000 3.066 5 L HA 0.334 4.674 4.340 0.001 0.000 0.265 5 L C 0.998 177.712 176.870 -0.261 0.000 1.232 5 L CA -0.566 54.128 54.840 -0.244 0.000 1.031 5 L CB -0.125 41.771 42.059 -0.271 0.000 1.379 5 L HN 0.765 nan 8.230 nan 0.000 0.563 6 W N 1.634 122.929 121.300 -0.008 0.000 2.425 6 W HA -0.064 4.594 4.660 -0.003 0.000 0.277 6 W C 1.321 177.835 176.519 -0.008 0.000 1.231 6 W CA 0.304 57.644 57.345 -0.008 0.000 1.248 6 W CB 0.103 29.560 29.460 -0.006 0.000 1.117 6 W HN 0.079 nan 8.180 nan 0.000 0.568 7 K N 0.341 120.847 120.400 0.177 0.000 2.295 7 K HA 0.547 4.867 4.320 0.001 0.000 0.239 7 K C -0.210 176.415 176.600 0.041 0.000 0.991 7 K CA -1.017 55.328 56.287 0.096 0.000 0.845 7 K CB 1.107 33.661 32.500 0.090 0.000 1.197 7 K HN -0.231 nan 8.250 nan 0.000 0.441 8 R N 1.424 121.939 120.500 0.025 0.000 2.522 8 R HA 0.056 4.396 4.340 0.001 0.000 0.284 8 R C -1.889 174.415 176.300 0.006 0.000 1.032 8 R CA -1.168 54.935 56.100 0.005 0.000 1.049 8 R CB 0.024 30.326 30.300 0.003 0.000 0.956 8 R HN 0.479 nan 8.270 nan 0.000 0.422 9 P HA 0.066 nan 4.420 nan 0.000 0.231 9 P C -0.702 176.597 177.300 -0.002 0.000 1.811 9 P CA 0.142 63.240 63.100 -0.003 0.000 1.051 9 P CB 0.101 31.792 31.700 -0.015 0.000 1.951 10 L N 2.808 124.033 121.223 0.004 0.000 2.326 10 L HA 0.447 4.788 4.340 0.001 0.000 0.278 10 L C 0.928 177.802 176.870 0.007 0.000 1.092 10 L CA -0.649 54.193 54.840 0.004 0.000 0.810 10 L CB 1.350 43.413 42.059 0.006 0.000 1.153 10 L HN 0.120 nan 8.230 nan 0.000 0.439 11 V N -0.762 119.156 119.914 0.006 0.000 3.130 11 V HA 0.589 4.710 4.120 0.001 0.000 0.310 11 V C -0.139 175.962 176.094 0.010 0.000 1.158 11 V CA -0.685 61.621 62.300 0.011 0.000 1.029 11 V CB 1.920 33.751 31.823 0.013 0.000 1.057 11 V HN 0.626 nan 8.190 nan 0.000 0.436 12 T N 4.131 118.694 114.554 0.015 0.000 2.817 12 T HA 0.651 5.002 4.350 0.001 0.000 0.293 12 T C 0.049 174.758 174.700 0.014 0.000 0.964 12 T CA 0.133 62.240 62.100 0.012 0.000 1.085 12 T CB 0.428 69.303 68.868 0.012 0.000 0.921 12 T HN 0.918 nan 8.240 nan 0.000 0.502 13 I N -0.099 120.476 120.570 0.008 0.000 2.750 13 I HA 0.765 4.935 4.170 0.001 0.000 0.308 13 I C -0.494 175.625 176.117 0.002 0.000 1.016 13 I CA -1.206 60.099 61.300 0.008 0.000 1.098 13 I CB 1.989 39.991 38.000 0.003 0.000 1.279 13 I HN 0.359 nan 8.210 nan 0.000 0.454 14 K N 4.968 125.369 120.400 0.002 0.000 2.463 14 K HA 0.662 4.983 4.320 0.001 0.000 0.255 14 K C -1.939 174.655 176.600 -0.009 0.000 0.942 14 K CA -0.657 55.627 56.287 -0.004 0.000 0.814 14 K CB 2.235 34.734 32.500 -0.002 0.000 1.122 14 K HN 0.844 nan 8.250 nan 0.000 0.425 15 I N 2.622 123.181 120.570 -0.018 0.000 2.607 15 I HA 0.358 4.528 4.170 0.001 0.000 0.290 15 I C 0.365 176.461 176.117 -0.035 0.000 1.129 15 I CA 0.081 61.365 61.300 -0.028 0.000 1.042 15 I CB 1.811 39.790 38.000 -0.035 0.000 1.242 15 I HN 0.889 nan 8.210 nan 0.000 0.421 16 G N 4.618 113.396 108.800 -0.036 0.000 2.283 16 G HA2 -0.155 3.806 3.960 0.001 0.000 0.280 16 G HA3 -0.155 3.806 3.960 0.001 0.000 0.280 16 G C 1.039 175.922 174.900 -0.027 0.000 1.029 16 G CA 0.503 45.580 45.100 -0.038 0.000 0.840 16 G HN 2.080 nan 8.290 nan 0.000 0.505 17 G N -2.098 106.690 108.800 -0.020 0.000 2.184 17 G HA2 -0.240 3.721 3.960 0.001 0.000 0.264 17 G HA3 -0.240 3.721 3.960 0.001 0.000 0.264 17 G C 0.194 175.085 174.900 -0.015 0.000 0.975 17 G CA 1.196 46.287 45.100 -0.015 0.000 0.642 17 G HN 1.297 nan 8.290 nan 0.000 0.536 18 Q N -0.436 119.353 119.800 -0.019 0.000 2.342 18 Q HA 0.705 5.046 4.340 0.001 0.000 0.267 18 Q C 0.134 176.125 176.000 -0.015 0.000 1.038 18 Q CA -0.863 54.929 55.803 -0.017 0.000 0.832 18 Q CB 2.018 30.743 28.738 -0.023 0.000 1.323 18 Q HN 0.315 nan 8.270 nan 0.000 0.448 19 L N 2.361 123.578 121.223 -0.011 0.000 2.326 19 L HA 0.464 4.805 4.340 0.001 0.000 0.278 19 L C -0.072 176.792 176.870 -0.010 0.000 1.092 19 L CA -0.097 54.738 54.840 -0.008 0.000 0.810 19 L CB 0.442 42.498 42.059 -0.005 0.000 1.153 19 L HN 0.483 nan 8.230 nan 0.000 0.439 20 K N 1.975 122.370 120.400 -0.009 0.000 2.509 20 K HA 0.489 4.810 4.320 0.001 0.000 0.266 20 K C -1.246 175.351 176.600 -0.006 0.000 0.987 20 K CA -1.072 55.209 56.287 -0.010 0.000 0.868 20 K CB 2.278 34.769 32.500 -0.015 0.000 1.421 20 K HN 0.310 nan 8.250 nan 0.000 0.444 21 E N 0.695 120.892 120.200 -0.006 0.000 2.231 21 E HA 0.624 4.975 4.350 0.001 0.000 0.277 21 E C -1.024 175.572 176.600 -0.006 0.000 0.999 21 E CA -0.507 55.891 56.400 -0.003 0.000 0.827 21 E CB 1.942 31.640 29.700 -0.002 0.000 1.101 21 E HN 0.675 nan 8.360 nan 0.000 0.393 22 A N 2.074 124.892 122.820 -0.004 0.000 2.587 22 A HA 0.577 4.898 4.320 0.001 0.000 0.293 22 A C -1.585 175.995 177.584 -0.006 0.000 1.087 22 A CA -0.700 51.334 52.037 -0.006 0.000 0.692 22 A CB 1.222 20.218 19.000 -0.006 0.000 1.291 22 A HN 0.408 nan 8.150 nan 0.000 0.407 23 L N 1.360 122.578 121.223 -0.009 0.000 2.275 23 L HA 0.570 4.911 4.340 0.001 0.000 0.288 23 L C -0.769 176.093 176.870 -0.014 0.000 1.046 23 L CA -0.288 54.545 54.840 -0.011 0.000 0.805 23 L CB 0.765 42.815 42.059 -0.014 0.000 1.193 23 L HN 0.587 nan 8.230 nan 0.000 0.426 24 L N 5.039 126.253 121.223 -0.016 0.000 2.369 24 L HA 0.264 4.605 4.340 0.001 0.000 0.279 24 L C -0.413 176.443 176.870 -0.023 0.000 1.108 24 L CA 0.056 54.885 54.840 -0.020 0.000 0.852 24 L CB 0.265 42.310 42.059 -0.022 0.000 1.169 24 L HN 0.598 nan 8.230 nan 0.000 0.452 25 D N 1.946 122.333 120.400 -0.022 0.000 2.420 25 D HA 0.099 4.740 4.640 0.001 0.000 0.255 25 D C 1.127 177.413 176.300 -0.024 0.000 1.185 25 D CA -0.385 53.600 54.000 -0.025 0.000 0.904 25 D CB 1.373 42.158 40.800 -0.024 0.000 1.102 25 D HN 0.577 nan 8.370 nan 0.000 0.534 26 T N -0.413 114.125 114.554 -0.026 0.000 3.035 26 T HA 0.025 4.376 4.350 0.001 0.000 0.268 26 T C 1.695 176.382 174.700 -0.022 0.000 1.109 26 T CA 0.694 62.781 62.100 -0.022 0.000 1.119 26 T CB 0.066 68.922 68.868 -0.021 0.000 0.900 26 T HN 0.286 nan 8.240 nan 0.000 0.503 27 G N 0.614 109.398 108.800 -0.027 0.000 2.920 27 G HA2 0.498 4.459 3.960 0.001 0.000 0.208 27 G HA3 0.498 4.459 3.960 0.001 0.000 0.208 27 G C 0.394 175.278 174.900 -0.028 0.000 1.159 27 G CA 0.014 45.096 45.100 -0.029 0.000 0.784 27 G HN 0.818 nan 8.290 nan 0.000 0.535 28 A N 0.301 123.106 122.820 -0.024 0.000 2.288 28 A HA 0.545 4.865 4.320 0.001 0.000 0.320 28 A C 0.622 178.198 177.584 -0.013 0.000 1.217 28 A CA -0.524 51.499 52.037 -0.022 0.000 0.840 28 A CB 0.975 19.962 19.000 -0.022 0.000 1.179 28 A HN 0.043 nan 8.150 nan 0.000 0.504 29 D N 0.861 121.255 120.400 -0.010 0.000 2.178 29 D HA -0.027 4.614 4.640 0.001 0.000 0.202 29 D C -0.136 176.167 176.300 0.005 0.000 0.974 29 D CA 1.495 55.495 54.000 -0.000 0.000 0.841 29 D CB 0.268 41.071 40.800 0.005 0.000 0.953 29 D HN 0.608 nan 8.370 nan 0.000 0.478 30 D N -0.590 119.813 120.400 0.004 0.000 2.490 30 D HA 0.244 4.884 4.640 0.001 0.000 0.232 30 D C -0.412 175.893 176.300 0.008 0.000 1.053 30 D CA -0.362 53.645 54.000 0.012 0.000 0.914 30 D CB 1.705 42.517 40.800 0.018 0.000 1.431 30 D HN -0.296 nan 8.370 nan 0.000 0.483 31 T N 0.659 115.221 114.554 0.014 0.000 2.743 31 T HA 0.431 4.782 4.350 0.001 0.000 0.293 31 T C -0.132 174.576 174.700 0.014 0.000 0.945 31 T CA -0.417 61.690 62.100 0.011 0.000 1.030 31 T CB 0.715 69.592 68.868 0.014 0.000 0.912 31 T HN 0.038 nan 8.240 nan 0.000 0.483 32 V N 6.066 125.981 119.914 0.003 0.000 2.483 32 V HA 0.591 4.712 4.120 0.001 0.000 0.297 32 V C -0.064 176.025 176.094 -0.007 0.000 1.027 32 V CA -1.003 61.297 62.300 0.001 0.000 0.855 32 V CB 1.139 32.957 31.823 -0.007 0.000 0.995 32 V HN 0.857 nan 8.190 nan 0.000 0.424 33 I N 0.176 120.740 120.570 -0.009 0.000 2.740 33 I HA 0.738 4.909 4.170 0.001 0.000 0.303 33 I C 0.064 176.165 176.117 -0.028 0.000 1.044 33 I CA -0.831 60.457 61.300 -0.021 0.000 1.064 33 I CB 1.938 39.922 38.000 -0.027 0.000 1.249 33 I HN 0.384 nan 8.210 nan 0.000 0.433 34 E N 2.276 122.458 120.200 -0.031 0.000 2.422 34 E HA 0.000 4.351 4.350 0.001 0.000 0.260 34 E C -0.356 176.216 176.600 -0.045 0.000 1.108 34 E CA -0.180 56.200 56.400 -0.034 0.000 0.943 34 E CB 0.501 30.183 29.700 -0.030 0.000 0.961 34 E HN 0.653 nan 8.360 nan 0.000 0.443 35 E N 1.738 121.910 120.200 -0.047 0.000 2.765 35 E HA -0.058 4.292 4.350 0.001 0.000 0.256 35 E C -0.382 176.181 176.600 -0.063 0.000 0.935 35 E CA 0.816 57.181 56.400 -0.058 0.000 0.954 35 E CB -0.158 29.511 29.700 -0.051 0.000 0.908 35 E HN 0.457 nan 8.360 nan 0.000 0.500 36 M N 1.385 120.934 119.600 -0.084 0.000 2.833 36 M HA 0.377 4.858 4.480 0.001 0.000 0.270 36 M C -0.914 175.310 176.300 -0.127 0.000 1.209 36 M CA -0.977 54.267 55.300 -0.092 0.000 0.826 36 M CB 1.575 34.118 32.600 -0.095 0.000 1.657 36 M HN 0.203 nan 8.290 nan 0.000 0.492 37 S N 1.014 116.647 115.700 -0.112 0.000 2.513 37 S HA 0.796 5.267 4.470 0.001 0.000 0.276 37 S C -0.987 173.492 174.600 -0.202 0.000 1.254 37 S CA -0.574 57.551 58.200 -0.124 0.000 1.053 37 S CB 0.262 63.426 63.200 -0.060 0.000 0.958 37 S HN 0.585 nan 8.310 nan 0.000 0.491 38 L N 5.358 126.386 121.223 -0.325 0.000 2.371 38 L HA 0.619 4.959 4.340 0.001 0.000 0.262 38 L C -2.043 174.717 176.870 -0.183 0.000 1.006 38 L CA -2.155 52.446 54.840 -0.399 0.000 0.818 38 L CB 2.322 43.850 42.059 -0.885 0.000 1.354 38 L HN 0.539 nan 8.230 nan 0.000 0.415 39 P HA 0.433 nan 4.420 nan 0.000 0.276 39 P C 0.015 177.424 177.300 0.182 0.000 1.244 39 P CA 0.195 63.330 63.100 0.059 0.000 0.801 39 P CB 1.352 33.073 31.700 0.035 0.000 1.006 40 G N 1.080 109.992 108.800 0.187 0.000 2.660 40 G HA2 -0.158 3.803 3.960 0.001 0.000 0.215 40 G HA3 -0.158 3.803 3.960 0.001 0.000 0.215 40 G C -0.688 174.365 174.900 0.254 0.000 1.345 40 G CA -0.719 44.498 45.100 0.195 0.000 0.877 40 G HN 0.731 nan 8.290 nan 0.000 0.549 41 R N -0.226 120.370 120.500 0.160 0.000 2.532 41 R HA 0.595 4.935 4.340 0.001 0.000 0.272 41 R C 0.287 176.601 176.300 0.024 0.000 1.032 41 R CA -0.019 56.120 56.100 0.065 0.000 1.089 41 R CB 0.979 31.253 30.300 -0.043 0.000 1.098 41 R HN 0.746 nan 8.270 nan 0.000 0.526 42 W N 0.555 121.678 121.300 -0.296 0.000 2.882 42 W HA 0.572 5.233 4.660 0.001 0.000 0.345 42 W C -1.246 175.115 176.519 -0.264 0.000 1.125 42 W CA -1.015 56.013 57.345 -0.528 0.000 1.167 42 W CB 0.684 29.531 29.460 -1.021 0.000 1.431 42 W HN 0.314 nan 8.180 nan 0.000 0.543 43 K N 1.903 122.292 120.400 -0.018 0.000 2.340 43 K HA 0.499 4.819 4.320 0.001 0.000 0.244 43 K C -2.489 174.199 176.600 0.147 0.000 0.973 43 K CA -1.725 54.520 56.287 -0.069 0.000 0.828 43 K CB 2.643 35.117 32.500 -0.044 0.000 1.226 43 K HN 0.098 nan 8.250 nan 0.000 0.437 44 P HA 0.239 nan 4.420 nan 0.000 0.281 44 P C -1.342 176.034 177.300 0.126 0.000 1.249 44 P CA -0.429 62.785 63.100 0.190 0.000 0.810 44 P CB 1.137 32.899 31.700 0.104 0.000 1.008 45 K N 1.692 122.173 120.400 0.135 0.000 2.542 45 K HA 0.518 4.838 4.320 0.001 0.000 0.259 45 K C -1.237 175.430 176.600 0.112 0.000 0.932 45 K CA -0.416 55.933 56.287 0.103 0.000 0.820 45 K CB 1.626 34.182 32.500 0.094 0.000 1.345 45 K HN 0.342 nan 8.250 nan 0.000 0.432 46 M N 5.643 125.319 119.600 0.126 0.000 2.268 46 M HA 0.497 4.978 4.480 0.001 0.000 0.344 46 M C -0.546 175.900 176.300 0.243 0.000 1.106 46 M CA -0.957 54.458 55.300 0.191 0.000 1.010 46 M CB 1.186 33.898 32.600 0.186 0.000 1.649 46 M HN 0.635 nan 8.290 nan 0.000 0.443 47 I N -0.622 120.067 120.570 0.198 0.000 2.608 47 I HA 0.858 5.029 4.170 0.001 0.000 0.295 47 I C -0.112 175.848 176.117 -0.262 0.000 1.049 47 I CA -0.893 60.437 61.300 0.050 0.000 1.063 47 I CB 2.112 40.109 38.000 -0.005 0.000 1.248 47 I HN 0.687 nan 8.210 nan 0.000 0.424 48 G N 3.516 111.887 108.800 -0.714 0.000 2.468 48 G HA2 0.611 4.572 3.960 0.001 0.000 0.320 48 G HA3 0.611 4.572 3.960 0.001 0.000 0.320 48 G C -0.101 174.439 174.900 -0.600 0.000 1.137 48 G CA -0.447 43.784 45.100 -1.447 0.000 0.984 48 G HN 1.034 nan 8.290 nan 0.000 0.462 49 G N 1.156 109.717 108.800 -0.399 0.000 2.583 49 G HA2 0.376 4.337 3.960 0.001 0.000 0.280 49 G HA3 0.376 4.337 3.960 0.001 0.000 0.280 49 G C 1.095 175.889 174.900 -0.177 0.000 1.376 49 G CA -0.781 44.188 45.100 -0.218 0.000 1.043 49 G HN 0.539 nan 8.290 nan 0.000 0.538 50 I N -0.309 120.196 120.570 -0.110 0.000 2.335 50 I HA -0.071 4.100 4.170 0.001 0.000 0.251 50 I C 2.234 178.312 176.117 -0.065 0.000 1.129 50 I CA 1.706 62.960 61.300 -0.077 0.000 1.402 50 I CB 0.073 38.040 38.000 -0.054 0.000 1.069 50 I HN 0.485 nan 8.210 nan 0.000 0.424 51 G N -0.312 108.450 108.800 -0.065 0.000 3.126 51 G HA2 0.490 4.450 3.960 0.001 0.000 0.224 51 G HA3 0.490 4.450 3.960 0.001 0.000 0.224 51 G C 0.451 175.335 174.900 -0.026 0.000 1.142 51 G CA 0.480 45.558 45.100 -0.037 0.000 0.759 51 G HN 0.659 nan 8.290 nan 0.000 0.550 52 G N -0.968 107.792 108.800 -0.066 0.000 2.359 52 G HA2 0.212 4.172 3.960 0.001 0.000 0.303 52 G HA3 0.212 4.172 3.960 0.001 0.000 0.303 52 G C -1.294 173.531 174.900 -0.125 0.000 1.293 52 G CA -1.209 43.880 45.100 -0.019 0.000 0.964 52 G HN 0.083 nan 8.290 nan 0.000 0.531 53 F N 0.736 120.688 119.950 0.004 0.000 2.384 53 F HA 0.737 5.264 4.527 0.002 0.000 0.338 53 F C 1.222 177.026 175.800 0.006 0.000 1.103 53 F CA 0.021 58.025 58.000 0.006 0.000 1.157 53 F CB 1.444 40.448 39.000 0.007 0.000 1.167 53 F HN 0.581 nan 8.300 nan 0.000 0.529 54 I N -0.649 120.009 120.570 0.145 0.000 2.934 54 I HA 0.552 4.722 4.170 0.001 0.000 0.306 54 I C -1.300 174.884 176.117 0.112 0.000 1.110 54 I CA -1.274 60.085 61.300 0.098 0.000 1.019 54 I CB 2.237 40.258 38.000 0.036 0.000 1.227 54 I HN 0.375 nan 8.210 nan 0.000 0.434 55 K N 3.262 123.712 120.400 0.084 0.000 2.218 55 K HA 0.597 4.917 4.320 0.001 0.000 0.276 55 K C -0.510 176.113 176.600 0.039 0.000 1.022 55 K CA -0.579 55.753 56.287 0.076 0.000 0.946 55 K CB 1.810 34.354 32.500 0.074 0.000 1.000 55 K HN 0.584 nan 8.250 nan 0.000 0.468 56 V N -0.625 119.313 119.914 0.041 0.000 3.160 56 V HA 0.544 4.664 4.120 0.001 0.000 0.310 56 V C -0.863 175.216 176.094 -0.024 0.000 1.181 56 V CA -1.397 60.899 62.300 -0.006 0.000 1.047 56 V CB 1.916 33.748 31.823 0.014 0.000 1.068 56 V HN 0.677 nan 8.190 nan 0.000 0.441 57 R N 1.599 122.015 120.500 -0.140 0.000 2.229 57 R HA 0.473 4.813 4.340 0.001 0.000 0.328 57 R C -0.637 175.652 176.300 -0.019 0.000 1.009 57 R CA -0.376 55.580 56.100 -0.240 0.000 0.864 57 R CB 1.627 31.441 30.300 -0.811 0.000 1.085 57 R HN 0.888 nan 8.270 nan 0.000 0.453 58 Q N 3.516 123.359 119.800 0.071 0.000 2.331 58 Q HA 0.204 4.545 4.340 0.001 0.000 0.257 58 Q C -1.464 174.528 176.000 -0.014 0.000 0.957 58 Q CA -0.488 55.360 55.803 0.075 0.000 0.923 58 Q CB 0.739 29.530 28.738 0.088 0.000 1.212 58 Q HN 0.504 nan 8.270 nan 0.000 0.443 59 Y N 2.551 122.923 120.300 0.120 0.000 2.328 59 Y HA 0.311 4.862 4.550 0.001 0.000 0.337 59 Y C -0.267 175.677 175.900 0.074 0.000 0.966 59 Y CA -0.815 57.352 58.100 0.112 0.000 1.136 59 Y CB 1.435 39.944 38.460 0.082 0.000 1.170 59 Y HN 0.595 nan 8.280 nan 0.000 0.470 60 D N 1.876 122.389 120.400 0.188 0.000 2.277 60 D HA 0.169 4.810 4.640 0.001 0.000 0.250 60 D C -0.162 176.206 176.300 0.113 0.000 1.032 60 D CA -0.381 53.693 54.000 0.122 0.000 0.947 60 D CB 1.386 42.234 40.800 0.080 0.000 1.159 60 D HN 0.607 nan 8.370 nan 0.000 0.460 61 Q N 0.041 119.889 119.800 0.080 0.000 2.470 61 Q HA -0.159 4.182 4.340 0.001 0.000 0.294 61 Q C -0.967 175.069 176.000 0.060 0.000 1.356 61 Q CA 0.225 56.065 55.803 0.061 0.000 0.805 61 Q CB -0.595 28.175 28.738 0.054 0.000 1.157 61 Q HN 0.345 nan 8.270 nan 0.000 0.431 62 I N 1.477 122.083 120.570 0.060 0.000 2.353 62 I HA 0.278 4.448 4.170 0.001 0.000 0.293 62 I C 0.915 177.046 176.117 0.024 0.000 0.992 62 I CA -0.457 60.867 61.300 0.039 0.000 1.268 62 I CB 1.058 39.078 38.000 0.033 0.000 1.387 62 I HN 0.204 nan 8.210 nan 0.000 0.478 63 I N 7.173 127.751 120.570 0.014 0.000 2.471 63 I HA 0.263 4.434 4.170 0.001 0.000 0.286 63 I C 0.122 176.242 176.117 0.005 0.000 1.079 63 I CA 0.241 61.548 61.300 0.011 0.000 1.398 63 I CB 0.664 38.669 38.000 0.008 0.000 1.403 63 I HN 0.434 nan 8.210 nan 0.000 0.530 64 I N 6.212 126.788 120.570 0.010 0.000 2.644 64 I HA 0.311 4.482 4.170 0.001 0.000 0.291 64 I C -0.797 175.331 176.117 0.018 0.000 1.180 64 I CA -0.442 60.863 61.300 0.009 0.000 1.040 64 I CB 2.022 40.026 38.000 0.007 0.000 1.255 64 I HN 0.625 nan 8.210 nan 0.000 0.422 65 E N 7.506 127.716 120.200 0.017 0.000 2.216 65 E HA 0.573 4.924 4.350 0.001 0.000 0.279 65 E C -1.509 175.114 176.600 0.038 0.000 0.997 65 E CA -0.543 55.875 56.400 0.029 0.000 0.817 65 E CB 1.347 31.058 29.700 0.018 0.000 1.096 65 E HN 0.572 nan 8.360 nan 0.000 0.393 66 I N 4.049 124.658 120.570 0.065 0.000 2.439 66 I HA 0.350 4.520 4.170 0.001 0.000 0.283 66 I C 0.055 176.232 176.117 0.100 0.000 1.023 66 I CA -0.615 60.721 61.300 0.059 0.000 1.100 66 I CB 1.826 39.849 38.000 0.039 0.000 1.238 66 I HN 0.822 nan 8.210 nan 0.000 0.445 67 A N 4.706 127.574 122.820 0.078 0.000 2.704 67 A HA -0.091 4.230 4.320 0.001 0.000 0.299 67 A C 1.512 179.210 177.584 0.189 0.000 1.507 67 A CA 1.100 53.201 52.037 0.107 0.000 0.776 67 A CB -1.836 17.215 19.000 0.085 0.000 1.027 67 A HN 1.934 nan 8.150 nan 0.000 0.475 68 G N -2.661 106.205 108.800 0.110 0.000 2.179 68 G HA2 -0.239 3.721 3.960 0.001 0.000 0.260 68 G HA3 -0.239 3.721 3.960 0.001 0.000 0.260 68 G C -0.092 174.760 174.900 -0.081 0.000 0.977 68 G CA 1.052 46.168 45.100 0.027 0.000 0.641 68 G HN 1.707 nan 8.290 nan 0.000 0.533 69 H N -0.257 118.815 119.070 0.002 0.000 2.457 69 H HA 0.638 5.195 4.556 0.001 0.000 0.335 69 H C 0.261 175.591 175.328 0.003 0.000 1.115 69 H CA -0.364 55.686 56.048 0.003 0.000 1.219 69 H CB 1.590 31.354 29.762 0.004 0.000 1.471 69 H HN 0.238 nan 8.280 nan 0.000 0.491 70 K N 1.898 122.344 120.400 0.077 0.000 2.234 70 K HA 0.673 4.994 4.320 0.001 0.000 0.282 70 K C -1.086 175.551 176.600 0.060 0.000 1.039 70 K CA -0.418 55.899 56.287 0.050 0.000 0.928 70 K CB 0.632 33.144 32.500 0.019 0.000 1.039 70 K HN 0.702 nan 8.250 nan 0.000 0.470 71 A N 4.692 127.540 122.820 0.046 0.000 2.454 71 A HA 0.788 5.109 4.320 0.001 0.000 0.302 71 A C -1.201 176.400 177.584 0.029 0.000 1.079 71 A CA -0.892 51.168 52.037 0.038 0.000 0.731 71 A CB 0.886 19.908 19.000 0.037 0.000 1.299 71 A HN 0.692 nan 8.150 nan 0.000 0.413 72 I N 1.306 121.893 120.570 0.028 0.000 2.529 72 I HA 0.630 4.800 4.170 0.001 0.000 0.284 72 I C 0.345 176.481 176.117 0.032 0.000 1.088 72 I CA -0.163 61.154 61.300 0.028 0.000 1.062 72 I CB 1.933 39.948 38.000 0.026 0.000 1.218 72 I HN 0.972 nan 8.210 nan 0.000 0.442 73 G N 3.243 112.065 108.800 0.037 0.000 2.494 73 G HA2 0.353 4.313 3.960 0.001 0.000 0.308 73 G HA3 0.353 4.313 3.960 0.001 0.000 0.308 73 G C -1.273 173.660 174.900 0.055 0.000 1.263 73 G CA -0.441 44.684 45.100 0.041 0.000 0.840 73 G HN 0.264 nan 8.290 nan 0.000 0.479 74 T N 0.535 115.123 114.554 0.056 0.000 2.794 74 T HA 0.508 4.859 4.350 0.001 0.000 0.296 74 T C -0.224 174.522 174.700 0.076 0.000 0.949 74 T CA 0.051 62.197 62.100 0.076 0.000 1.101 74 T CB 1.195 70.103 68.868 0.066 0.000 0.905 74 T HN 0.512 nan 8.240 nan 0.000 0.516 75 V N 5.438 125.416 119.914 0.107 0.000 2.487 75 V HA 0.422 4.542 4.120 0.001 0.000 0.298 75 V C -0.143 176.036 176.094 0.142 0.000 1.028 75 V CA -0.907 61.448 62.300 0.092 0.000 0.860 75 V CB 1.595 33.452 31.823 0.056 0.000 0.991 75 V HN 0.723 nan 8.190 nan 0.000 0.427 76 L N 5.092 126.371 121.223 0.094 0.000 2.289 76 L HA 0.637 4.978 4.340 0.001 0.000 0.285 76 L C -0.530 176.381 176.870 0.068 0.000 1.049 76 L CA -0.722 54.174 54.840 0.093 0.000 0.804 76 L CB 1.666 43.759 42.059 0.056 0.000 1.195 76 L HN 0.330 nan 8.230 nan 0.000 0.428 77 V N 2.269 122.228 119.914 0.075 0.000 2.417 77 V HA 0.920 5.041 4.120 0.001 0.000 0.291 77 V C 0.415 176.489 176.094 -0.033 0.000 1.024 77 V CA -0.197 62.113 62.300 0.016 0.000 0.861 77 V CB 1.191 33.032 31.823 0.030 0.000 0.985 77 V HN 1.015 nan 8.190 nan 0.000 0.436 78 G N 5.554 114.333 108.800 -0.035 0.000 2.342 78 G HA2 0.480 4.440 3.960 0.001 0.000 0.297 78 G HA3 0.480 4.440 3.960 0.001 0.000 0.297 78 G C -3.410 171.471 174.900 -0.031 0.000 1.313 78 G CA -0.688 44.387 45.100 -0.041 0.000 0.830 78 G HN 0.420 nan 8.290 nan 0.000 0.506 79 P HA 0.338 nan 4.420 nan 0.000 0.277 79 P C -0.505 176.782 177.300 -0.021 0.000 1.354 79 P CA 0.289 63.376 63.100 -0.022 0.000 0.891 79 P CB 1.076 32.765 31.700 -0.018 0.000 1.058 80 T N 3.906 118.447 114.554 -0.022 0.000 2.887 80 T HA 0.444 4.795 4.350 0.001 0.000 0.288 80 T C -1.690 172.998 174.700 -0.021 0.000 1.021 80 T CA -2.604 59.482 62.100 -0.023 0.000 1.000 80 T CB 1.469 70.323 68.868 -0.023 0.000 1.034 80 T HN 0.049 nan 8.240 nan 0.000 0.467 81 P HA 0.016 nan 4.420 nan 0.000 0.220 81 P C 0.308 177.598 177.300 -0.017 0.000 1.148 81 P CA 0.942 64.031 63.100 -0.018 0.000 0.803 81 P CB -0.092 31.597 31.700 -0.019 0.000 0.782 82 V N -4.977 114.926 119.914 -0.018 0.000 3.120 82 V HA 0.467 4.588 4.120 0.001 0.000 0.303 82 V C -0.853 175.231 176.094 -0.017 0.000 1.238 82 V CA -1.537 60.753 62.300 -0.016 0.000 1.008 82 V CB 1.457 33.271 31.823 -0.014 0.000 1.064 82 V HN -0.221 nan 8.190 nan 0.000 0.434 83 N N 3.081 121.771 118.700 -0.016 0.000 2.454 83 N HA 0.426 5.167 4.740 0.001 0.000 0.260 83 N C -0.310 175.191 175.510 -0.014 0.000 1.218 83 N CA 0.314 53.355 53.050 -0.015 0.000 0.904 83 N CB 0.823 39.301 38.487 -0.015 0.000 1.065 83 N HN 0.956 nan 8.380 nan 0.000 0.462 84 I N -0.976 119.586 120.570 -0.014 0.000 2.498 84 I HA 0.464 4.635 4.170 0.001 0.000 0.290 84 I C -0.752 175.359 176.117 -0.010 0.000 1.032 84 I CA -0.989 60.303 61.300 -0.014 0.000 1.073 84 I CB 1.678 39.667 38.000 -0.018 0.000 1.251 84 I HN 0.053 nan 8.210 nan 0.000 0.426 85 I N 5.548 126.112 120.570 -0.010 0.000 2.291 85 I HA 0.445 4.615 4.170 0.001 0.000 0.290 85 I C 0.963 177.074 176.117 -0.009 0.000 1.050 85 I CA 0.082 61.377 61.300 -0.007 0.000 1.245 85 I CB 0.404 38.399 38.000 -0.007 0.000 1.405 85 I HN 0.880 nan 8.210 nan 0.000 0.478 86 G N 5.764 114.561 108.800 -0.005 0.000 2.537 86 G HA2 0.377 4.338 3.960 0.001 0.000 0.297 86 G HA3 0.377 4.338 3.960 0.001 0.000 0.297 86 G C 0.869 175.767 174.900 -0.004 0.000 1.310 86 G CA -0.523 44.573 45.100 -0.006 0.000 1.027 86 G HN 0.553 nan 8.290 nan 0.000 0.505 87 R N -0.488 120.010 120.500 -0.003 0.000 2.148 87 R HA -0.125 4.216 4.340 0.001 0.000 0.227 87 R C 2.378 178.679 176.300 0.002 0.000 1.103 87 R CA 1.487 57.586 56.100 -0.002 0.000 0.983 87 R CB -0.350 29.949 30.300 -0.001 0.000 0.874 87 R HN 0.799 nan 8.270 nan 0.000 0.451 88 N N 0.704 119.408 118.700 0.007 0.000 2.137 88 N HA -0.192 4.548 4.740 0.001 0.000 0.190 88 N C 1.519 177.036 175.510 0.012 0.000 1.017 88 N CA 1.304 54.361 53.050 0.012 0.000 0.859 88 N CB -0.196 38.302 38.487 0.019 0.000 1.002 88 N HN 0.197 nan 8.380 nan 0.000 0.428 89 L N -0.523 120.706 121.223 0.009 0.000 2.408 89 L HA 0.200 4.541 4.340 0.001 0.000 0.215 89 L C 2.130 178.999 176.870 -0.002 0.000 1.081 89 L CA -0.006 54.839 54.840 0.008 0.000 0.840 89 L CB -0.191 41.875 42.059 0.011 0.000 1.002 89 L HN 0.182 nan 8.230 nan 0.000 0.468 90 L N 0.298 121.515 121.223 -0.009 0.000 2.079 90 L HA -0.193 4.148 4.340 0.001 0.000 0.210 90 L C 2.845 179.702 176.870 -0.021 0.000 1.081 90 L CA 2.005 56.832 54.840 -0.022 0.000 0.752 90 L CB -0.968 41.078 42.059 -0.021 0.000 0.896 90 L HN 0.451 nan 8.230 nan 0.000 0.433 91 T N -3.466 111.083 114.554 -0.009 0.000 2.821 91 T HA -0.221 4.130 4.350 0.001 0.000 0.267 91 T C 1.755 176.454 174.700 -0.002 0.000 1.046 91 T CA 0.962 63.058 62.100 -0.006 0.000 1.139 91 T CB -0.286 68.582 68.868 0.001 0.000 0.871 91 T HN 0.382 nan 8.240 nan 0.000 0.454 92 Q N 0.957 120.760 119.800 0.004 0.000 2.167 92 Q HA 0.067 4.408 4.340 0.001 0.000 0.202 92 Q C 2.385 178.396 176.000 0.019 0.000 0.970 92 Q CA 1.407 57.220 55.803 0.015 0.000 0.855 92 Q CB -0.438 28.314 28.738 0.023 0.000 0.911 92 Q HN 0.855 nan 8.270 nan 0.000 0.438 93 I N -4.104 116.462 120.570 -0.007 0.000 3.793 93 I HA 0.340 4.510 4.170 0.001 0.000 0.315 93 I C 0.846 176.912 176.117 -0.085 0.000 1.275 93 I CA 0.582 61.857 61.300 -0.041 0.000 1.214 93 I CB 0.078 38.004 38.000 -0.123 0.000 1.018 93 I HN 0.139 nan 8.210 nan 0.000 0.439 94 G N 1.685 110.459 108.800 -0.044 0.000 2.149 94 G HA2 -0.176 3.784 3.960 0.001 0.000 0.235 94 G HA3 -0.176 3.784 3.960 0.001 0.000 0.235 94 G C 0.288 175.158 174.900 -0.050 0.000 1.018 94 G CA -0.029 45.050 45.100 -0.035 0.000 0.728 94 G HN 0.925 nan 8.290 nan 0.000 0.508 95 A N 0.121 122.906 122.820 -0.058 0.000 2.354 95 A HA 0.865 5.185 4.320 0.001 0.000 0.269 95 A C 0.764 178.330 177.584 -0.029 0.000 1.109 95 A CA 1.021 53.026 52.037 -0.054 0.000 0.800 95 A CB 0.612 19.577 19.000 -0.059 0.000 1.045 95 A HN 1.811 nan 8.150 nan 0.000 0.489 96 T N -0.097 114.444 114.554 -0.022 0.000 2.901 96 T HA 0.677 5.028 4.350 0.001 0.000 0.293 96 T C -0.504 174.198 174.700 0.004 0.000 1.084 96 T CA -0.727 61.368 62.100 -0.008 0.000 1.008 96 T CB 0.888 69.751 68.868 -0.008 0.000 1.170 96 T HN 0.438 nan 8.240 nan 0.000 0.509 97 L N 1.818 123.056 121.223 0.024 0.000 2.325 97 L HA 0.571 4.912 4.340 0.001 0.000 0.279 97 L C -0.019 176.900 176.870 0.083 0.000 1.054 97 L CA -0.843 54.032 54.840 0.057 0.000 0.804 97 L CB 1.094 43.204 42.059 0.085 0.000 1.200 97 L HN 0.689 nan 8.230 nan 0.000 0.436 98 N N 3.325 122.093 118.700 0.113 0.000 2.260 98 N HA 0.619 5.359 4.740 0.001 0.000 0.293 98 N C -1.299 174.334 175.510 0.205 0.000 1.058 98 N CA -0.308 52.786 53.050 0.074 0.000 0.824 98 N CB 2.865 41.364 38.487 0.020 0.000 1.551 98 N HN 0.392 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.937 119.950 -0.021 0.000 2.286 99 F HA 0.000 4.529 4.527 0.003 0.000 0.279 99 F CA 0.000 57.988 58.000 -0.020 0.000 1.383 99 F CB 0.000 38.982 39.000 -0.030 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574