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 1npv_1_A 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 0.000 177.316 177.300 0.027 0.000 1.155 1 P CA 0.000 63.116 63.100 0.027 0.000 0.800 1 P CB 0.000 31.711 31.700 0.018 0.000 0.726 2 Q N 1.271 121.087 119.800 0.028 0.000 2.256 2 Q HA 0.685 5.027 4.340 0.003 0.000 0.257 2 Q C -1.006 175.014 176.000 0.033 0.000 0.936 2 Q CA -0.751 55.070 55.803 0.031 0.000 0.903 2 Q CB 1.230 29.988 28.738 0.034 0.000 1.263 2 Q HN 0.440 nan 8.270 nan 0.000 0.440 3 I N 3.765 124.353 120.570 0.030 0.000 2.410 3 I HA 0.245 4.417 4.170 0.003 0.000 0.286 3 I C 0.277 176.413 176.117 0.031 0.000 1.009 3 I CA -0.727 60.593 61.300 0.032 0.000 1.111 3 I CB 1.832 39.845 38.000 0.021 0.000 1.262 3 I HN 0.707 nan 8.210 nan 0.000 0.443 4 T N 3.546 118.134 114.554 0.057 0.000 2.788 4 T HA 0.450 4.802 4.350 0.003 0.000 0.287 4 T C 0.481 175.181 174.700 0.000 0.000 1.007 4 T CA -0.544 61.579 62.100 0.038 0.000 1.005 4 T CB 1.284 70.252 68.868 0.167 0.000 1.012 4 T HN 0.474 nan 8.240 nan 0.000 0.530 5 L N -0.085 121.059 121.223 -0.130 0.000 2.965 5 L HA 0.325 4.667 4.340 0.003 0.000 0.254 5 L C 1.031 177.830 176.870 -0.118 0.000 1.220 5 L CA -0.565 54.201 54.840 -0.123 0.000 1.023 5 L CB -0.274 41.688 42.059 -0.162 0.000 1.355 5 L HN 0.765 nan 8.230 nan 0.000 0.545 6 W N 0.547 121.843 121.300 -0.006 0.000 2.392 6 W HA -0.078 4.584 4.660 0.003 0.000 0.279 6 W C 1.037 177.550 176.519 -0.009 0.000 1.225 6 W CA 0.218 57.558 57.345 -0.008 0.000 1.233 6 W CB 0.063 29.520 29.460 -0.006 0.000 1.122 6 W HN 0.200 nan 8.180 nan 0.000 0.561 7 Q N -1.083 118.836 119.800 0.198 0.000 2.458 7 Q HA 0.362 4.704 4.340 0.003 0.000 0.282 7 Q C -0.227 175.808 176.000 0.058 0.000 1.106 7 Q CA -0.958 54.911 55.803 0.111 0.000 0.814 7 Q CB 1.107 29.903 28.738 0.096 0.000 1.425 7 Q HN -0.132 nan 8.270 nan 0.000 0.437 8 R N 2.068 122.590 120.500 0.036 0.000 2.585 8 R HA 0.082 4.424 4.340 0.003 0.000 0.275 8 R C -1.918 174.391 176.300 0.016 0.000 1.018 8 R CA -0.831 55.279 56.100 0.016 0.000 1.072 8 R CB -0.135 30.171 30.300 0.010 0.000 0.953 8 R HN 0.376 nan 8.270 nan 0.000 0.419 9 P HA 0.105 nan 4.420 nan 0.000 0.256 9 P C -0.781 176.520 177.300 0.002 0.000 1.689 9 P CA 0.158 63.262 63.100 0.007 0.000 1.124 9 P CB 0.270 31.971 31.700 0.001 0.000 1.766 10 L N 4.010 125.235 121.223 0.003 0.000 2.309 10 L HA 0.595 4.937 4.340 0.003 0.000 0.282 10 L C 0.797 177.663 176.870 -0.007 0.000 1.036 10 L CA -0.937 53.901 54.840 -0.003 0.000 0.806 10 L CB 1.877 43.935 42.059 -0.001 0.000 1.220 10 L HN 0.169 nan 8.230 nan 0.000 0.429 11 V N -0.817 119.089 119.914 -0.014 0.000 3.160 11 V HA 0.636 4.758 4.120 0.003 0.000 0.310 11 V C -0.266 175.814 176.094 -0.023 0.000 1.181 11 V CA -0.597 61.690 62.300 -0.022 0.000 1.047 11 V CB 2.027 33.831 31.823 -0.032 0.000 1.068 11 V HN 0.637 nan 8.190 nan 0.000 0.441 12 T N 3.896 118.433 114.554 -0.029 0.000 2.799 12 T HA 0.729 5.081 4.350 0.003 0.000 0.286 12 T C -0.073 174.609 174.700 -0.029 0.000 0.973 12 T CA -0.020 62.065 62.100 -0.026 0.000 1.035 12 T CB 0.677 69.530 68.868 -0.024 0.000 0.932 12 T HN 0.961 nan 8.240 nan 0.000 0.469 13 I N -0.333 120.223 120.570 -0.023 0.000 2.892 13 I HA 0.762 4.934 4.170 0.003 0.000 0.306 13 I C -0.783 175.323 176.117 -0.018 0.000 1.078 13 I CA -1.259 60.028 61.300 -0.021 0.000 1.032 13 I CB 2.325 40.315 38.000 -0.017 0.000 1.229 13 I HN 0.349 nan 8.210 nan 0.000 0.435 14 K N 4.684 125.076 120.400 -0.014 0.000 2.413 14 K HA 0.703 5.025 4.320 0.003 0.000 0.257 14 K C -1.837 174.754 176.600 -0.015 0.000 0.946 14 K CA -0.673 55.606 56.287 -0.014 0.000 0.823 14 K CB 2.202 34.697 32.500 -0.009 0.000 1.109 14 K HN 0.809 nan 8.250 nan 0.000 0.427 15 I N 2.137 122.694 120.570 -0.022 0.000 2.752 15 I HA 0.324 4.496 4.170 0.003 0.000 0.295 15 I C 0.434 176.529 176.117 -0.037 0.000 1.219 15 I CA 0.089 61.371 61.300 -0.030 0.000 1.030 15 I CB 1.942 39.918 38.000 -0.039 0.000 1.259 15 I HN 0.865 nan 8.210 nan 0.000 0.423 16 G N 4.254 113.030 108.800 -0.040 0.000 2.187 16 G HA2 -0.157 3.805 3.960 0.003 0.000 0.261 16 G HA3 -0.157 3.805 3.960 0.003 0.000 0.261 16 G C 1.068 175.951 174.900 -0.028 0.000 1.000 16 G CA 0.682 45.758 45.100 -0.041 0.000 0.718 16 G HN 2.110 nan 8.290 nan 0.000 0.519 17 G N -1.911 106.876 108.800 -0.021 0.000 2.176 17 G HA2 -0.022 3.940 3.960 0.003 0.000 0.232 17 G HA3 -0.022 3.940 3.960 0.003 0.000 0.232 17 G C 0.219 175.110 174.900 -0.015 0.000 0.986 17 G CA 1.199 46.290 45.100 -0.015 0.000 0.643 17 G HN 1.924 nan 8.290 nan 0.000 0.522 18 Q N 0.192 119.981 119.800 -0.019 0.000 2.413 18 Q HA 0.771 5.113 4.340 0.003 0.000 0.276 18 Q C -0.572 175.418 176.000 -0.018 0.000 1.099 18 Q CA -1.071 54.721 55.803 -0.018 0.000 0.814 18 Q CB 2.022 30.748 28.738 -0.020 0.000 1.379 18 Q HN 0.339 nan 8.270 nan 0.000 0.436 19 L N 1.254 122.468 121.223 -0.016 0.000 2.350 19 L HA 0.535 4.878 4.340 0.003 0.000 0.275 19 L C 0.045 176.905 176.870 -0.017 0.000 1.099 19 L CA -0.333 54.497 54.840 -0.016 0.000 0.808 19 L CB 0.945 42.996 42.059 -0.014 0.000 1.149 19 L HN 0.588 nan 8.230 nan 0.000 0.442 20 K N 1.768 122.157 120.400 -0.018 0.000 2.536 20 K HA 0.361 4.684 4.320 0.003 0.000 0.269 20 K C -1.326 175.263 176.600 -0.017 0.000 0.965 20 K CA -0.865 55.411 56.287 -0.018 0.000 0.860 20 K CB 2.759 35.246 32.500 -0.021 0.000 1.423 20 K HN 0.449 nan 8.250 nan 0.000 0.438 21 E N 1.020 121.211 120.200 -0.015 0.000 2.249 21 E HA 0.565 4.917 4.350 0.003 0.000 0.280 21 E C -1.448 175.144 176.600 -0.014 0.000 1.016 21 E CA -0.517 55.874 56.400 -0.014 0.000 0.830 21 E CB 1.336 31.029 29.700 -0.011 0.000 1.081 21 E HN 0.618 nan 8.360 nan 0.000 0.395 22 A N 3.715 126.527 122.820 -0.014 0.000 2.527 22 A HA 0.554 4.876 4.320 0.003 0.000 0.293 22 A C -1.779 175.798 177.584 -0.011 0.000 1.117 22 A CA -0.778 51.251 52.037 -0.013 0.000 0.723 22 A CB 1.350 20.343 19.000 -0.013 0.000 1.313 22 A HN 0.543 nan 8.150 nan 0.000 0.411 23 L N 1.238 122.455 121.223 -0.010 0.000 2.272 23 L HA 0.527 4.869 4.340 0.003 0.000 0.289 23 L C -0.810 176.056 176.870 -0.007 0.000 1.032 23 L CA -0.279 54.556 54.840 -0.008 0.000 0.810 23 L CB 0.748 42.801 42.059 -0.009 0.000 1.205 23 L HN 0.589 nan 8.230 nan 0.000 0.422 24 L N 5.016 126.235 121.223 -0.006 0.000 2.456 24 L HA 0.227 4.569 4.340 0.003 0.000 0.277 24 L C -0.402 176.465 176.870 -0.005 0.000 1.124 24 L CA 0.067 54.905 54.840 -0.004 0.000 0.880 24 L CB 0.167 42.225 42.059 -0.002 0.000 1.192 24 L HN 0.595 nan 8.230 nan 0.000 0.463 25 D N 1.910 122.307 120.400 -0.004 0.000 2.461 25 D HA 0.113 4.755 4.640 0.003 0.000 0.240 25 D C 1.187 177.485 176.300 -0.004 0.000 1.094 25 D CA -0.402 53.594 54.000 -0.007 0.000 0.868 25 D CB 1.492 42.286 40.800 -0.010 0.000 1.062 25 D HN 0.564 nan 8.370 nan 0.000 0.530 26 T N -0.153 114.399 114.554 -0.003 0.000 3.007 26 T HA 0.006 4.358 4.350 0.003 0.000 0.270 26 T C 1.725 176.424 174.700 -0.002 0.000 1.107 26 T CA 0.717 62.818 62.100 0.002 0.000 1.118 26 T CB 0.022 68.893 68.868 0.006 0.000 0.889 26 T HN 0.307 nan 8.240 nan 0.000 0.506 27 G N 0.696 109.491 108.800 -0.009 0.000 2.920 27 G HA2 0.480 4.442 3.960 0.003 0.000 0.208 27 G HA3 0.480 4.442 3.960 0.003 0.000 0.208 27 G C 0.443 175.335 174.900 -0.013 0.000 1.159 27 G CA 0.044 45.137 45.100 -0.013 0.000 0.784 27 G HN 0.826 nan 8.290 nan 0.000 0.535 28 A N 0.387 123.202 122.820 -0.009 0.000 2.271 28 A HA 0.537 4.859 4.320 0.003 0.000 0.317 28 A C 0.673 178.257 177.584 0.001 0.000 1.245 28 A CA -0.494 51.538 52.037 -0.008 0.000 0.857 28 A CB 0.912 19.907 19.000 -0.008 0.000 1.175 28 A HN 0.035 nan 8.150 nan 0.000 0.512 29 D N 0.956 121.357 120.400 0.003 0.000 2.117 29 D HA -0.050 4.592 4.640 0.003 0.000 0.198 29 D C 0.146 176.455 176.300 0.015 0.000 0.982 29 D CA 1.616 55.621 54.000 0.010 0.000 0.828 29 D CB 0.296 41.103 40.800 0.012 0.000 0.967 29 D HN 0.633 nan 8.370 nan 0.000 0.464 30 D N -0.942 119.467 120.400 0.015 0.000 2.585 30 D HA 0.268 4.910 4.640 0.003 0.000 0.254 30 D C -0.465 175.846 176.300 0.018 0.000 1.067 30 D CA -0.360 53.653 54.000 0.022 0.000 1.090 30 D CB 1.752 42.570 40.800 0.031 0.000 1.408 30 D HN -0.241 nan 8.370 nan 0.000 0.554 31 T N 0.513 115.081 114.554 0.023 0.000 2.799 31 T HA 0.474 4.826 4.350 0.003 0.000 0.286 31 T C -0.181 174.531 174.700 0.021 0.000 0.973 31 T CA -0.451 61.660 62.100 0.018 0.000 1.035 31 T CB 1.050 69.929 68.868 0.019 0.000 0.932 31 T HN 0.027 nan 8.240 nan 0.000 0.469 32 V N 5.043 124.963 119.914 0.010 0.000 2.577 32 V HA 0.523 4.645 4.120 0.003 0.000 0.303 32 V C -0.440 175.652 176.094 -0.003 0.000 1.042 32 V CA -0.857 61.448 62.300 0.008 0.000 0.872 32 V CB 1.591 33.416 31.823 0.003 0.000 0.998 32 V HN 0.718 nan 8.190 nan 0.000 0.423 33 L N 2.722 123.941 121.223 -0.007 0.000 2.333 33 L HA 0.612 4.954 4.340 0.003 0.000 0.269 33 L C 0.348 177.203 176.870 -0.025 0.000 1.010 33 L CA -0.879 53.949 54.840 -0.020 0.000 0.818 33 L CB 2.125 44.165 42.059 -0.031 0.000 1.306 33 L HN 0.598 nan 8.230 nan 0.000 0.430 34 E N 1.053 121.236 120.200 -0.027 0.000 2.438 34 E HA -0.007 4.345 4.350 0.003 0.000 0.261 34 E C -0.492 176.085 176.600 -0.038 0.000 1.103 34 E CA -0.342 56.041 56.400 -0.029 0.000 0.959 34 E CB 0.391 30.075 29.700 -0.026 0.000 0.958 34 E HN 0.319 nan 8.360 nan 0.000 0.447 35 E N 2.228 122.404 120.200 -0.039 0.000 2.868 35 E HA -0.109 4.243 4.350 0.003 0.000 0.246 35 E C -0.007 176.561 176.600 -0.052 0.000 0.962 35 E CA 1.008 57.378 56.400 -0.049 0.000 0.955 35 E CB -0.129 29.544 29.700 -0.045 0.000 0.903 35 E HN 0.396 nan 8.360 nan 0.000 0.524 36 M N -0.275 119.284 119.600 -0.068 0.000 2.813 36 M HA 0.450 4.932 4.480 0.003 0.000 0.270 36 M C -0.662 175.584 176.300 -0.090 0.000 1.267 36 M CA -0.972 54.284 55.300 -0.073 0.000 0.822 36 M CB 2.088 34.640 32.600 -0.080 0.000 1.671 36 M HN 0.062 nan 8.290 nan 0.000 0.468 37 S N 0.631 116.281 115.700 -0.083 0.000 2.489 37 S HA 0.852 5.324 4.470 0.003 0.000 0.291 37 S C -1.141 173.376 174.600 -0.140 0.000 1.151 37 S CA -0.679 57.475 58.200 -0.076 0.000 1.082 37 S CB 0.596 63.778 63.200 -0.030 0.000 1.019 37 S HN 0.591 nan 8.310 nan 0.000 0.492 38 L N 5.019 126.130 121.223 -0.188 0.000 2.445 38 L HA 0.559 4.901 4.340 0.003 0.000 0.262 38 L C -2.168 174.663 176.870 -0.064 0.000 0.974 38 L CA -1.918 52.751 54.840 -0.285 0.000 0.822 38 L CB 2.528 44.100 42.059 -0.811 0.000 1.339 38 L HN 0.548 nan 8.230 nan 0.000 0.409 39 P HA 0.479 nan 4.420 nan 0.000 0.278 39 P C -0.106 177.312 177.300 0.197 0.000 1.238 39 P CA 0.246 63.403 63.100 0.094 0.000 0.794 39 P CB 1.612 33.342 31.700 0.049 0.000 0.955 40 G N 0.874 109.810 108.800 0.227 0.000 2.462 40 G HA2 -0.058 3.904 3.960 0.003 0.000 0.685 40 G HA3 -0.058 3.904 3.960 0.003 0.000 0.685 40 G C -1.194 173.868 174.900 0.270 0.000 1.295 40 G CA -0.803 44.441 45.100 0.239 0.000 0.941 40 G HN 0.835 nan 8.290 nan 0.000 0.554 41 R N -0.152 120.423 120.500 0.124 0.000 2.486 41 R HA 0.724 5.066 4.340 0.003 0.000 0.286 41 R C 0.266 176.481 176.300 -0.143 0.000 0.999 41 R CA -0.642 55.424 56.100 -0.057 0.000 0.993 41 R CB 0.730 30.955 30.300 -0.125 0.000 1.084 41 R HN 0.959 nan 8.270 nan 0.000 0.487 42 W N 1.905 123.003 121.300 -0.336 0.000 3.032 42 W HA 0.560 5.222 4.660 0.003 0.000 0.341 42 W C -1.516 174.844 176.519 -0.264 0.000 1.202 42 W CA -1.078 55.959 57.345 -0.513 0.000 1.132 42 W CB 0.766 29.621 29.460 -1.007 0.000 1.465 42 W HN 0.236 nan 8.180 nan 0.000 0.576 43 K N 1.250 121.715 120.400 0.109 0.000 2.371 43 K HA 0.500 4.822 4.320 0.003 0.000 0.251 43 K C -2.599 174.211 176.600 0.350 0.000 0.934 43 K CA -2.270 54.054 56.287 0.063 0.000 0.798 43 K CB 2.090 34.584 32.500 -0.009 0.000 1.204 43 K HN 0.057 nan 8.250 nan 0.000 0.427 44 P HA 0.252 nan 4.420 nan 0.000 0.272 44 P C -0.791 176.603 177.300 0.157 0.000 1.223 44 P CA -0.213 63.076 63.100 0.314 0.000 0.784 44 P CB 0.709 32.567 31.700 0.263 0.000 0.923 45 K N 1.433 121.906 120.400 0.122 0.000 2.597 45 K HA 0.546 4.868 4.320 0.003 0.000 0.282 45 K C -1.665 174.993 176.600 0.096 0.000 0.975 45 K CA -0.669 55.675 56.287 0.095 0.000 0.867 45 K CB 1.238 33.792 32.500 0.089 0.000 1.465 45 K HN 0.293 nan 8.250 nan 0.000 0.417 46 M N 4.502 124.171 119.600 0.116 0.000 2.326 46 M HA 0.453 4.935 4.480 0.003 0.000 0.306 46 M C -0.480 175.968 176.300 0.247 0.000 1.054 46 M CA -0.725 54.684 55.300 0.181 0.000 0.922 46 M CB 1.111 33.813 32.600 0.170 0.000 1.632 46 M HN 0.594 nan 8.290 nan 0.000 0.436 47 I N -0.337 120.361 120.570 0.213 0.000 2.569 47 I HA 1.044 5.216 4.170 0.003 0.000 0.296 47 I C -0.176 175.831 176.117 -0.184 0.000 1.028 47 I CA -0.703 60.642 61.300 0.075 0.000 1.082 47 I CB 2.389 40.395 38.000 0.009 0.000 1.264 47 I HN 0.654 nan 8.210 nan 0.000 0.429 48 G N 2.240 110.683 108.800 -0.596 0.000 2.619 48 G HA2 0.822 4.784 3.960 0.003 0.000 0.296 48 G HA3 0.822 4.784 3.960 0.003 0.000 0.296 48 G C -0.809 173.713 174.900 -0.631 0.000 1.334 48 G CA -0.410 43.956 45.100 -1.224 0.000 0.934 48 G HN 1.128 nan 8.290 nan 0.000 0.476 49 G N -0.504 108.010 108.800 -0.477 0.000 2.696 49 G HA2 0.410 4.372 3.960 0.003 0.000 0.151 49 G HA3 0.410 4.372 3.960 0.003 0.000 0.151 49 G C -0.924 173.870 174.900 -0.177 0.000 1.197 49 G CA -0.670 44.281 45.100 -0.249 0.000 1.053 49 G HN 0.615 nan 8.290 nan 0.000 0.546 50 I N 2.297 122.801 120.570 -0.110 0.000 2.618 50 I HA 0.363 4.536 4.170 0.003 0.000 0.284 50 I C 1.688 177.767 176.117 -0.064 0.000 1.146 50 I CA 1.790 63.048 61.300 -0.070 0.000 1.425 50 I CB -0.108 37.862 38.000 -0.050 0.000 1.383 50 I HN 1.592 nan 8.210 nan 0.000 0.562 51 G N 4.006 112.783 108.800 -0.039 0.000 2.175 51 G HA2 -0.011 3.951 3.960 0.003 0.000 0.244 51 G HA3 -0.011 3.951 3.960 0.003 0.000 0.244 51 G C 0.615 175.512 174.900 -0.005 0.000 0.982 51 G CA 0.151 45.239 45.100 -0.019 0.000 0.641 51 G HN 1.647 nan 8.290 nan 0.000 0.527 52 G N -1.459 107.324 108.800 -0.029 0.000 2.384 52 G HA2 0.341 4.303 3.960 0.003 0.000 0.204 52 G HA3 0.341 4.303 3.960 0.003 0.000 0.204 52 G C -0.420 174.437 174.900 -0.073 0.000 1.237 52 G CA -0.219 44.910 45.100 0.048 0.000 1.060 52 G HN 1.099 nan 8.290 nan 0.000 0.514 53 F N 0.644 120.595 119.950 0.002 0.000 2.507 53 F HA 0.816 5.343 4.527 0.000 0.000 0.327 53 F C 0.970 176.771 175.800 0.001 0.000 1.068 53 F CA -0.374 57.627 58.000 0.003 0.000 0.965 53 F CB 1.956 40.959 39.000 0.005 0.000 1.192 53 F HN 0.652 nan 8.300 nan 0.000 0.476 54 I N -0.624 120.049 120.570 0.171 0.000 2.865 54 I HA 0.551 4.723 4.170 0.003 0.000 0.302 54 I C -1.382 174.796 176.117 0.102 0.000 1.140 54 I CA -1.100 60.258 61.300 0.098 0.000 1.021 54 I CB 2.257 40.279 38.000 0.037 0.000 1.233 54 I HN 0.471 nan 8.210 nan 0.000 0.427 55 K N 4.413 124.852 120.400 0.065 0.000 2.183 55 K HA 0.694 5.016 4.320 0.003 0.000 0.274 55 K C -0.805 175.804 176.600 0.014 0.000 1.009 55 K CA -0.592 55.726 56.287 0.051 0.000 0.888 55 K CB 1.550 34.073 32.500 0.039 0.000 1.078 55 K HN 0.685 nan 8.250 nan 0.000 0.459 56 V N 0.665 120.588 119.914 0.016 0.000 3.155 56 V HA 0.647 4.769 4.120 0.003 0.000 0.313 56 V C -0.962 175.106 176.094 -0.043 0.000 1.162 56 V CA -1.254 61.035 62.300 -0.018 0.000 1.048 56 V CB 1.829 33.661 31.823 0.015 0.000 1.092 56 V HN 0.770 nan 8.190 nan 0.000 0.447 57 R N 1.238 121.679 120.500 -0.098 0.000 2.343 57 R HA 0.465 4.807 4.340 0.003 0.000 0.320 57 R C -0.717 175.597 176.300 0.024 0.000 0.956 57 R CA -0.430 55.571 56.100 -0.164 0.000 0.836 57 R CB 1.807 31.725 30.300 -0.635 0.000 1.151 57 R HN 0.883 nan 8.270 nan 0.000 0.450 58 Q N 3.464 123.309 119.800 0.075 0.000 2.296 58 Q HA 0.199 4.541 4.340 0.003 0.000 0.257 58 Q C -1.396 174.619 176.000 0.024 0.000 0.942 58 Q CA -0.305 55.556 55.803 0.096 0.000 0.939 58 Q CB 0.694 29.487 28.738 0.091 0.000 1.198 58 Q HN 0.500 nan 8.270 nan 0.000 0.429 59 Y N 2.109 122.483 120.300 0.123 0.000 2.409 59 Y HA 0.324 4.876 4.550 0.003 0.000 0.339 59 Y C -0.231 175.715 175.900 0.077 0.000 1.033 59 Y CA -0.803 57.369 58.100 0.119 0.000 1.094 59 Y CB 1.620 40.138 38.460 0.097 0.000 1.210 59 Y HN 0.604 nan 8.280 nan 0.000 0.456 60 D N 1.214 121.739 120.400 0.209 0.000 2.326 60 D HA 0.208 4.850 4.640 0.003 0.000 0.251 60 D C -0.617 175.754 176.300 0.118 0.000 1.023 60 D CA -0.535 53.542 54.000 0.129 0.000 0.966 60 D CB 1.002 41.852 40.800 0.083 0.000 1.156 60 D HN 0.533 nan 8.370 nan 0.000 0.494 61 Q N -0.073 119.775 119.800 0.081 0.000 2.437 61 Q HA -0.171 4.171 4.340 0.003 0.000 0.354 61 Q C -0.606 175.431 176.000 0.063 0.000 1.402 61 Q CA 0.400 56.240 55.803 0.062 0.000 1.020 61 Q CB -0.890 27.880 28.738 0.053 0.000 1.220 61 Q HN 0.321 nan 8.270 nan 0.000 0.368 62 I N 1.335 121.941 120.570 0.059 0.000 2.359 62 I HA 0.244 4.416 4.170 0.003 0.000 0.294 62 I C 0.375 176.505 176.117 0.022 0.000 0.987 62 I CA -0.754 60.569 61.300 0.037 0.000 1.225 62 I CB 1.369 39.386 38.000 0.029 0.000 1.366 62 I HN 0.322 nan 8.210 nan 0.000 0.466 63 L N 8.194 129.424 121.223 0.012 0.000 2.281 63 L HA 0.494 4.836 4.340 0.003 0.000 0.285 63 L C -0.623 176.250 176.870 0.005 0.000 1.074 63 L CA 0.070 54.917 54.840 0.012 0.000 0.817 63 L CB 0.602 42.667 42.059 0.011 0.000 1.168 63 L HN 0.447 nan 8.230 nan 0.000 0.434 64 I N 4.630 125.206 120.570 0.011 0.000 2.533 64 I HA 0.273 4.445 4.170 0.003 0.000 0.290 64 I C -0.360 175.767 176.117 0.018 0.000 1.056 64 I CA -0.591 60.714 61.300 0.007 0.000 1.057 64 I CB 2.647 40.650 38.000 0.005 0.000 1.240 64 I HN 0.574 nan 8.210 nan 0.000 0.423 65 E N 7.071 127.279 120.200 0.013 0.000 2.046 65 E HA 0.468 4.820 4.350 0.003 0.000 0.279 65 E C -1.149 175.454 176.600 0.006 0.000 0.989 65 E CA -0.450 55.962 56.400 0.021 0.000 0.798 65 E CB 0.896 30.605 29.700 0.016 0.000 1.086 65 E HN 0.432 nan 8.360 nan 0.000 0.399 66 I N 4.377 124.954 120.570 0.011 0.000 2.355 66 I HA 0.172 4.344 4.170 0.003 0.000 0.288 66 I C -0.106 175.937 176.117 -0.124 0.000 0.999 66 I CA -0.867 60.415 61.300 -0.030 0.000 1.163 66 I CB 1.200 39.196 38.000 -0.006 0.000 1.316 66 I HN 0.707 nan 8.210 nan 0.000 0.454 67 C N 5.383 124.592 119.300 -0.153 0.000 4.056 67 C HA -0.138 4.324 4.460 0.003 0.000 0.302 67 C C 1.543 176.328 174.990 -0.341 0.000 1.356 67 C CA 0.380 59.240 59.018 -0.263 0.000 2.074 67 C CB -2.662 24.851 27.740 -0.378 0.000 1.328 67 C HN 1.320 nan 8.230 nan 0.000 0.684 68 G N 0.161 108.892 108.800 -0.115 0.000 2.283 68 G HA2 -0.276 3.686 3.960 0.003 0.000 0.280 68 G HA3 -0.276 3.686 3.960 0.003 0.000 0.280 68 G C -0.227 174.792 174.900 0.199 0.000 1.029 68 G CA 0.905 46.011 45.100 0.011 0.000 0.840 68 G HN 1.027 nan 8.290 nan 0.000 0.505 69 H N -0.651 118.420 119.070 0.002 0.000 2.589 69 H HA 0.414 4.972 4.556 0.003 0.000 0.351 69 H C -0.160 175.169 175.328 0.002 0.000 1.074 69 H CA -1.038 55.011 56.048 0.002 0.000 1.203 69 H CB 1.384 31.148 29.762 0.003 0.000 1.558 69 H HN 0.094 nan 8.280 nan 0.000 0.522 70 K N 2.358 122.826 120.400 0.112 0.000 2.262 70 K HA 0.559 4.881 4.320 0.003 0.000 0.282 70 K C -0.834 175.795 176.600 0.047 0.000 1.066 70 K CA -0.436 55.888 56.287 0.061 0.000 0.901 70 K CB 1.281 33.803 32.500 0.036 0.000 1.089 70 K HN 0.534 nan 8.250 nan 0.000 0.476 71 A N 3.988 126.835 122.820 0.045 0.000 2.401 71 A HA 0.664 4.986 4.320 0.003 0.000 0.310 71 A C -1.205 176.396 177.584 0.029 0.000 1.075 71 A CA -0.818 51.240 52.037 0.036 0.000 0.746 71 A CB 1.029 20.055 19.000 0.044 0.000 1.277 71 A HN 0.805 nan 8.150 nan 0.000 0.425 72 I N 1.067 121.653 120.570 0.026 0.000 2.569 72 I HA 0.798 4.970 4.170 0.003 0.000 0.296 72 I C 0.161 176.296 176.117 0.030 0.000 1.028 72 I CA 0.084 61.400 61.300 0.026 0.000 1.082 72 I CB 2.117 40.131 38.000 0.024 0.000 1.264 72 I HN 1.046 nan 8.210 nan 0.000 0.429 73 G N 3.565 112.386 108.800 0.036 0.000 2.321 73 G HA2 0.180 4.142 3.960 0.003 0.000 0.296 73 G HA3 0.180 4.142 3.960 0.003 0.000 0.296 73 G C -1.285 173.648 174.900 0.055 0.000 1.287 73 G CA -0.622 44.503 45.100 0.041 0.000 0.846 73 G HN 0.468 nan 8.290 nan 0.000 0.508 74 T N 0.201 114.790 114.554 0.059 0.000 2.901 74 T HA 0.481 4.833 4.350 0.003 0.000 0.301 74 T C -0.121 174.628 174.700 0.080 0.000 1.012 74 T CA 0.226 62.373 62.100 0.079 0.000 1.135 74 T CB 1.020 69.929 68.868 0.069 0.000 0.936 74 T HN 0.655 nan 8.240 nan 0.000 0.539 75 V N 5.321 125.305 119.914 0.117 0.000 2.577 75 V HA 0.442 4.564 4.120 0.003 0.000 0.303 75 V C -0.250 175.939 176.094 0.159 0.000 1.042 75 V CA -0.864 61.497 62.300 0.102 0.000 0.872 75 V CB 1.703 33.561 31.823 0.059 0.000 0.998 75 V HN 0.698 nan 8.190 nan 0.000 0.423 76 L N 4.841 126.128 121.223 0.106 0.000 2.322 76 L HA 0.766 5.108 4.340 0.003 0.000 0.279 76 L C -0.723 176.194 176.870 0.079 0.000 1.036 76 L CA -0.869 54.036 54.840 0.110 0.000 0.807 76 L CB 1.947 44.046 42.059 0.067 0.000 1.226 76 L HN 0.334 nan 8.230 nan 0.000 0.433 77 V N 1.368 121.331 119.914 0.080 0.000 2.531 77 V HA 0.931 5.053 4.120 0.003 0.000 0.301 77 V C 0.213 176.293 176.094 -0.023 0.000 1.034 77 V CA -0.274 62.039 62.300 0.021 0.000 0.865 77 V CB 1.487 33.327 31.823 0.027 0.000 0.995 77 V HN 1.009 nan 8.190 nan 0.000 0.424 78 G N 4.509 113.291 108.800 -0.030 0.000 2.428 78 G HA2 0.489 4.451 3.960 0.003 0.000 0.304 78 G HA3 0.489 4.451 3.960 0.003 0.000 0.304 78 G C -3.078 171.805 174.900 -0.028 0.000 1.303 78 G CA -0.524 44.554 45.100 -0.038 0.000 0.825 78 G HN 0.393 nan 8.290 nan 0.000 0.484 79 P HA 0.160 nan 4.420 nan 0.000 0.228 79 P C 0.311 177.603 177.300 -0.014 0.000 1.748 79 P CA 0.348 63.437 63.100 -0.017 0.000 0.909 79 P CB -0.254 31.439 31.700 -0.012 0.000 1.882 80 T N 1.224 115.768 114.554 -0.016 0.000 2.910 80 T HA 0.259 4.611 4.350 0.003 0.000 0.293 80 T C -1.381 173.309 174.700 -0.016 0.000 1.015 80 T CA -1.602 60.489 62.100 -0.016 0.000 1.094 80 T CB 0.600 69.458 68.868 -0.017 0.000 0.968 80 T HN -0.018 nan 8.240 nan 0.000 0.521 81 P HA 0.161 nan 4.420 nan 0.000 0.223 81 P C -0.283 177.008 177.300 -0.014 0.000 1.151 81 P CA 0.282 63.373 63.100 -0.014 0.000 0.787 81 P CB 0.273 31.964 31.700 -0.015 0.000 0.788 82 V N -0.975 118.930 119.914 -0.015 0.000 3.120 82 V HA 0.325 4.448 4.120 0.003 0.000 0.303 82 V C -1.561 174.524 176.094 -0.015 0.000 1.238 82 V CA -1.132 61.160 62.300 -0.014 0.000 1.008 82 V CB 2.208 34.023 31.823 -0.013 0.000 1.064 82 V HN -0.244 nan 8.190 nan 0.000 0.434 83 N N 4.460 123.151 118.700 -0.015 0.000 2.497 83 N HA 0.454 5.196 4.740 0.003 0.000 0.268 83 N C -0.751 174.752 175.510 -0.012 0.000 1.171 83 N CA 0.365 53.406 53.050 -0.015 0.000 0.948 83 N CB 0.999 39.476 38.487 -0.016 0.000 1.069 83 N HN 0.597 nan 8.380 nan 0.000 0.460 84 I N 2.899 123.463 120.570 -0.011 0.000 2.498 84 I HA 0.314 4.486 4.170 0.003 0.000 0.290 84 I C -0.353 175.761 176.117 -0.004 0.000 1.032 84 I CA -0.752 60.542 61.300 -0.009 0.000 1.073 84 I CB 1.910 39.904 38.000 -0.010 0.000 1.251 84 I HN 0.151 nan 8.210 nan 0.000 0.426 85 I N 5.020 125.588 120.570 -0.003 0.000 2.312 85 I HA 0.403 4.575 4.170 0.003 0.000 0.290 85 I C 0.754 176.873 176.117 0.004 0.000 1.008 85 I CA -0.036 61.265 61.300 0.002 0.000 1.226 85 I CB 0.853 38.854 38.000 0.001 0.000 1.371 85 I HN 0.620 nan 8.210 nan 0.000 0.468 86 G N 5.513 114.317 108.800 0.008 0.000 2.531 86 G HA2 0.405 4.367 3.960 0.003 0.000 0.313 86 G HA3 0.405 4.367 3.960 0.003 0.000 0.313 86 G C 0.900 175.808 174.900 0.013 0.000 1.238 86 G CA -0.545 44.560 45.100 0.009 0.000 0.994 86 G HN 0.590 nan 8.290 nan 0.000 0.493 87 R N 0.177 120.685 120.500 0.012 0.000 2.117 87 R HA -0.181 4.161 4.340 0.003 0.000 0.243 87 R C 2.416 178.727 176.300 0.018 0.000 1.143 87 R CA 1.663 57.772 56.100 0.015 0.000 0.968 87 R CB -0.278 30.030 30.300 0.014 0.000 0.863 87 R HN 0.739 nan 8.270 nan 0.000 0.444 88 N N 1.333 120.044 118.700 0.019 0.000 2.192 88 N HA -0.205 4.537 4.740 0.003 0.000 0.188 88 N C 1.544 177.068 175.510 0.024 0.000 1.013 88 N CA 1.551 54.614 53.050 0.022 0.000 0.863 88 N CB -0.239 38.264 38.487 0.026 0.000 0.990 88 N HN 0.324 nan 8.380 nan 0.000 0.430 89 L N -0.261 120.976 121.223 0.024 0.000 2.425 89 L HA 0.207 4.549 4.340 0.003 0.000 0.215 89 L C 2.497 179.385 176.870 0.029 0.000 1.065 89 L CA -0.013 54.843 54.840 0.026 0.000 0.842 89 L CB -0.139 41.935 42.059 0.025 0.000 1.033 89 L HN -0.003 nan 8.230 nan 0.000 0.474 90 L N 0.236 121.474 121.223 0.025 0.000 2.042 90 L HA -0.209 4.133 4.340 0.003 0.000 0.210 90 L C 2.857 179.745 176.870 0.030 0.000 1.076 90 L CA 2.066 56.922 54.840 0.028 0.000 0.749 90 L CB -0.963 41.108 42.059 0.021 0.000 0.893 90 L HN 0.461 nan 8.230 nan 0.000 0.432 91 T N -3.623 110.946 114.554 0.024 0.000 2.788 91 T HA -0.224 4.128 4.350 0.003 0.000 0.268 91 T C 1.845 176.557 174.700 0.021 0.000 1.044 91 T CA 0.862 62.975 62.100 0.020 0.000 1.139 91 T CB -0.270 68.608 68.868 0.016 0.000 0.867 91 T HN 0.228 nan 8.240 nan 0.000 0.454 92 Q N 1.530 121.345 119.800 0.024 0.000 2.170 92 Q HA 0.039 4.381 4.340 0.003 0.000 0.203 92 Q C 2.347 178.363 176.000 0.027 0.000 0.976 92 Q CA 1.251 57.067 55.803 0.022 0.000 0.858 92 Q CB -0.543 28.211 28.738 0.026 0.000 0.907 92 Q HN 0.919 nan 8.270 nan 0.000 0.433 93 I N -3.790 116.811 120.570 0.051 0.000 3.855 93 I HA 0.380 4.552 4.170 0.003 0.000 0.327 93 I C 0.673 176.831 176.117 0.068 0.000 1.359 93 I CA 0.335 61.687 61.300 0.087 0.000 1.142 93 I CB -0.396 37.717 38.000 0.189 0.000 1.041 93 I HN 0.093 nan 8.210 nan 0.000 0.403 94 G N 1.842 110.662 108.800 0.034 0.000 2.273 94 G HA2 -0.321 3.641 3.960 0.003 0.000 0.280 94 G HA3 -0.321 3.641 3.960 0.003 0.000 0.280 94 G C 0.142 175.063 174.900 0.035 0.000 1.047 94 G CA 0.228 45.343 45.100 0.025 0.000 0.869 94 G HN 0.664 nan 8.290 nan 0.000 0.502 95 C N 1.643 120.966 119.300 0.038 0.000 2.452 95 C HA 0.892 5.354 4.460 0.003 0.000 0.379 95 C C 1.030 176.035 174.990 0.024 0.000 1.275 95 C CA 0.625 59.664 59.018 0.035 0.000 2.056 95 C CB 0.060 27.822 27.740 0.035 0.000 2.506 95 C HN 1.145 nan 8.230 nan 0.000 0.560 96 T N 4.229 118.796 114.554 0.022 0.000 2.883 96 T HA 0.624 4.976 4.350 0.003 0.000 0.296 96 T C -1.041 173.674 174.700 0.025 0.000 1.117 96 T CA -0.833 61.278 62.100 0.018 0.000 1.006 96 T CB 1.337 70.209 68.868 0.007 0.000 1.191 96 T HN 0.547 nan 8.240 nan 0.000 0.508 97 L N 2.095 123.338 121.223 0.033 0.000 2.295 97 L HA 0.675 5.017 4.340 0.003 0.000 0.285 97 L C -0.981 175.924 176.870 0.059 0.000 1.035 97 L CA -0.273 54.606 54.840 0.065 0.000 0.806 97 L CB 0.915 43.030 42.059 0.095 0.000 1.214 97 L HN 0.854 nan 8.230 nan 0.000 0.426 98 N N 4.538 123.289 118.700 0.084 0.000 2.235 98 N HA 0.822 5.564 4.740 0.003 0.000 0.293 98 N C -1.273 174.329 175.510 0.152 0.000 1.083 98 N CA -0.428 52.637 53.050 0.026 0.000 0.801 98 N CB 1.965 40.451 38.487 -0.001 0.000 1.559 98 N HN 0.440 nan 8.380 nan 0.000 0.472 99 F N 0.000 119.938 119.950 -0.020 0.000 2.286 99 F HA 0.000 4.529 4.527 0.004 0.000 0.279 99 F CA 0.000 57.986 58.000 -0.024 0.000 1.383 99 F CB 0.000 38.979 39.000 -0.035 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574