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 1w5v_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 0.000 177.304 177.300 0.007 0.000 1.155 1 P CA 0.000 63.113 63.100 0.021 0.000 0.800 1 P CB 0.000 31.715 31.700 0.025 0.000 0.726 2 Q N 0.727 120.535 119.800 0.014 0.000 2.333 2 Q HA 0.641 4.983 4.340 0.003 0.000 0.268 2 Q C -1.100 174.907 176.000 0.013 0.000 1.007 2 Q CA -0.626 55.183 55.803 0.010 0.000 0.810 2 Q CB 1.043 29.792 28.738 0.019 0.000 1.264 2 Q HN 0.369 nan 8.270 nan 0.000 0.452 3 I N 3.956 124.525 120.570 -0.001 0.000 2.339 3 I HA 0.270 4.442 4.170 0.003 0.000 0.290 3 I C 0.566 176.670 176.117 -0.021 0.000 0.994 3 I CA -0.686 60.613 61.300 -0.001 0.000 1.191 3 I CB 1.676 39.669 38.000 -0.011 0.000 1.343 3 I HN 0.661 nan 8.210 nan 0.000 0.458 4 T N 3.684 118.235 114.554 -0.005 0.000 2.849 4 T HA 0.442 4.794 4.350 0.003 0.000 0.284 4 T C 0.476 175.087 174.700 -0.147 0.000 1.004 4 T CA -0.616 61.433 62.100 -0.086 0.000 1.021 4 T CB 1.353 70.242 68.868 0.035 0.000 1.013 4 T HN 0.476 nan 8.240 nan 0.000 0.527 5 L N 0.003 121.015 121.223 -0.352 0.000 2.965 5 L HA 0.316 4.658 4.340 0.003 0.000 0.254 5 L C 1.115 177.838 176.870 -0.244 0.000 1.220 5 L CA -0.555 54.124 54.840 -0.269 0.000 1.023 5 L CB -0.279 41.616 42.059 -0.272 0.000 1.355 5 L HN 0.779 nan 8.230 nan 0.000 0.545 6 W N 0.510 121.804 121.300 -0.010 0.000 2.374 6 W HA -0.097 4.565 4.660 0.003 0.000 0.288 6 W C 1.094 177.607 176.519 -0.010 0.000 1.218 6 W CA 0.103 57.442 57.345 -0.010 0.000 1.245 6 W CB 0.024 29.480 29.460 -0.007 0.000 1.126 6 W HN 0.193 nan 8.180 nan 0.000 0.545 7 Q N -1.014 118.894 119.800 0.180 0.000 2.445 7 Q HA 0.375 4.717 4.340 0.003 0.000 0.281 7 Q C -0.257 175.768 176.000 0.042 0.000 1.101 7 Q CA -0.955 54.908 55.803 0.101 0.000 0.833 7 Q CB 1.013 29.807 28.738 0.094 0.000 1.416 7 Q HN -0.126 nan 8.270 nan 0.000 0.451 8 R N 2.013 122.528 120.500 0.025 0.000 2.570 8 R HA 0.108 4.450 4.340 0.003 0.000 0.277 8 R C -1.902 174.400 176.300 0.003 0.000 1.039 8 R CA -0.977 55.126 56.100 0.004 0.000 1.065 8 R CB -0.068 30.233 30.300 0.002 0.000 0.964 8 R HN 0.374 nan 8.270 nan 0.000 0.428 9 P HA 0.068 nan 4.420 nan 0.000 0.244 9 P C -0.747 176.549 177.300 -0.008 0.000 1.769 9 P CA 0.215 63.309 63.100 -0.011 0.000 1.102 9 P CB 0.152 31.837 31.700 -0.025 0.000 1.937 10 L N 3.501 124.724 121.223 0.000 0.000 2.312 10 L HA 0.535 4.877 4.340 0.003 0.000 0.281 10 L C 0.851 177.723 176.870 0.002 0.000 1.070 10 L CA -0.843 53.997 54.840 -0.000 0.000 0.805 10 L CB 1.649 43.710 42.059 0.003 0.000 1.174 10 L HN 0.137 nan 8.230 nan 0.000 0.434 11 V N -0.767 119.147 119.914 0.000 0.000 3.130 11 V HA 0.601 4.723 4.120 0.003 0.000 0.310 11 V C -0.205 175.892 176.094 0.005 0.000 1.158 11 V CA -0.648 61.654 62.300 0.004 0.000 1.029 11 V CB 1.943 33.767 31.823 0.001 0.000 1.057 11 V HN 0.631 nan 8.190 nan 0.000 0.436 12 T N 4.037 118.597 114.554 0.010 0.000 2.806 12 T HA 0.704 5.056 4.350 0.003 0.000 0.290 12 T C -0.040 174.667 174.700 0.011 0.000 0.966 12 T CA 0.047 62.152 62.100 0.009 0.000 1.060 12 T CB 0.550 69.424 68.868 0.010 0.000 0.927 12 T HN 0.943 nan 8.240 nan 0.000 0.485 13 I N -0.161 120.413 120.570 0.006 0.000 2.846 13 I HA 0.748 4.920 4.170 0.003 0.000 0.307 13 I C -0.651 175.468 176.117 0.003 0.000 1.053 13 I CA -1.252 60.053 61.300 0.007 0.000 1.050 13 I CB 2.212 40.213 38.000 0.002 0.000 1.239 13 I HN 0.366 nan 8.210 nan 0.000 0.439 14 K N 5.649 126.051 120.400 0.004 0.000 2.413 14 K HA 0.681 5.003 4.320 0.003 0.000 0.257 14 K C -1.843 174.753 176.600 -0.006 0.000 0.946 14 K CA -0.662 55.625 56.287 -0.002 0.000 0.823 14 K CB 2.002 34.503 32.500 0.002 0.000 1.109 14 K HN 0.848 nan 8.250 nan 0.000 0.427 15 I N 2.671 123.231 120.570 -0.016 0.000 2.644 15 I HA 0.347 4.519 4.170 0.003 0.000 0.291 15 I C 0.318 176.414 176.117 -0.035 0.000 1.180 15 I CA 0.030 61.315 61.300 -0.025 0.000 1.040 15 I CB 1.797 39.778 38.000 -0.033 0.000 1.255 15 I HN 0.888 nan 8.210 nan 0.000 0.422 16 G N 4.631 113.409 108.800 -0.037 0.000 2.283 16 G HA2 -0.153 3.809 3.960 0.003 0.000 0.280 16 G HA3 -0.153 3.809 3.960 0.003 0.000 0.280 16 G C 1.049 175.931 174.900 -0.030 0.000 1.029 16 G CA 0.557 45.632 45.100 -0.041 0.000 0.840 16 G HN 2.126 nan 8.290 nan 0.000 0.505 17 G N -2.125 106.663 108.800 -0.021 0.000 2.162 17 G HA2 -0.250 3.712 3.960 0.003 0.000 0.260 17 G HA3 -0.250 3.712 3.960 0.003 0.000 0.260 17 G C 0.206 175.097 174.900 -0.016 0.000 0.976 17 G CA 1.165 46.255 45.100 -0.016 0.000 0.655 17 G HN 1.197 nan 8.290 nan 0.000 0.533 18 Q N -0.629 119.159 119.800 -0.020 0.000 2.309 18 Q HA 0.717 5.059 4.340 0.003 0.000 0.264 18 Q C -0.037 175.954 176.000 -0.015 0.000 1.008 18 Q CA -0.769 55.022 55.803 -0.019 0.000 0.853 18 Q CB 1.991 30.713 28.738 -0.026 0.000 1.314 18 Q HN 0.303 nan 8.270 nan 0.000 0.448 19 L N 2.509 123.725 121.223 -0.012 0.000 2.275 19 L HA 0.505 4.847 4.340 0.003 0.000 0.288 19 L C -0.251 176.613 176.870 -0.009 0.000 1.046 19 L CA -0.238 54.597 54.840 -0.008 0.000 0.805 19 L CB 0.803 42.860 42.059 -0.005 0.000 1.193 19 L HN 0.459 nan 8.230 nan 0.000 0.426 20 K N 2.152 122.547 120.400 -0.009 0.000 2.480 20 K HA 0.431 4.753 4.320 0.003 0.000 0.258 20 K C -1.211 175.385 176.600 -0.006 0.000 0.990 20 K CA -0.887 55.394 56.287 -0.010 0.000 0.857 20 K CB 2.780 35.271 32.500 -0.015 0.000 1.384 20 K HN 0.422 nan 8.250 nan 0.000 0.446 21 E N 0.878 121.075 120.200 -0.006 0.000 2.175 21 E HA 0.557 4.909 4.350 0.003 0.000 0.278 21 E C -1.597 174.999 176.600 -0.006 0.000 0.969 21 E CA -0.576 55.821 56.400 -0.004 0.000 0.796 21 E CB 1.407 31.105 29.700 -0.003 0.000 1.104 21 E HN 0.619 nan 8.360 nan 0.000 0.395 22 A N 3.876 126.693 122.820 -0.006 0.000 2.515 22 A HA 0.559 4.881 4.320 0.003 0.000 0.296 22 A C -1.733 175.846 177.584 -0.009 0.000 1.094 22 A CA -0.784 51.248 52.037 -0.008 0.000 0.718 22 A CB 1.360 20.355 19.000 -0.008 0.000 1.307 22 A HN 0.567 nan 8.150 nan 0.000 0.408 23 L N 1.153 122.369 121.223 -0.012 0.000 2.289 23 L HA 0.528 4.870 4.340 0.003 0.000 0.285 23 L C -0.721 176.139 176.870 -0.017 0.000 1.049 23 L CA -0.284 54.548 54.840 -0.014 0.000 0.804 23 L CB 0.834 42.884 42.059 -0.016 0.000 1.195 23 L HN 0.586 nan 8.230 nan 0.000 0.428 24 L N 5.027 126.238 121.223 -0.020 0.000 2.407 24 L HA 0.250 4.592 4.340 0.003 0.000 0.282 24 L C -0.452 176.402 176.870 -0.027 0.000 1.110 24 L CA -0.033 54.792 54.840 -0.024 0.000 0.863 24 L CB 0.233 42.275 42.059 -0.029 0.000 1.207 24 L HN 0.585 nan 8.230 nan 0.000 0.454 25 D N 2.049 122.434 120.400 -0.025 0.000 2.461 25 D HA 0.104 4.746 4.640 0.003 0.000 0.240 25 D C 1.223 177.507 176.300 -0.026 0.000 1.094 25 D CA -0.361 53.623 54.000 -0.028 0.000 0.868 25 D CB 1.515 42.299 40.800 -0.026 0.000 1.062 25 D HN 0.565 nan 8.370 nan 0.000 0.530 26 T N -0.201 114.336 114.554 -0.029 0.000 3.035 26 T HA 0.016 4.368 4.350 0.003 0.000 0.268 26 T C 1.685 176.370 174.700 -0.025 0.000 1.109 26 T CA 0.684 62.770 62.100 -0.024 0.000 1.119 26 T CB 0.084 68.938 68.868 -0.024 0.000 0.900 26 T HN 0.297 nan 8.240 nan 0.000 0.503 27 G N 0.666 109.447 108.800 -0.031 0.000 2.880 27 G HA2 0.485 4.447 3.960 0.003 0.000 0.209 27 G HA3 0.485 4.447 3.960 0.003 0.000 0.209 27 G C 0.482 175.363 174.900 -0.032 0.000 1.157 27 G CA 0.033 45.113 45.100 -0.033 0.000 0.779 27 G HN 0.809 nan 8.290 nan 0.000 0.539 28 A N 0.521 123.324 122.820 -0.028 0.000 2.260 28 A HA 0.513 4.835 4.320 0.003 0.000 0.308 28 A C 0.744 178.318 177.584 -0.017 0.000 1.254 28 A CA -0.477 51.544 52.037 -0.026 0.000 0.874 28 A CB 0.762 19.748 19.000 -0.024 0.000 1.153 28 A HN 0.069 nan 8.150 nan 0.000 0.527 29 D N 1.065 121.456 120.400 -0.015 0.000 2.117 29 D HA -0.052 4.590 4.640 0.003 0.000 0.198 29 D C 0.072 176.373 176.300 0.002 0.000 0.982 29 D CA 1.454 55.451 54.000 -0.005 0.000 0.828 29 D CB 0.273 41.072 40.800 -0.002 0.000 0.967 29 D HN 0.638 nan 8.370 nan 0.000 0.464 30 D N -0.415 119.987 120.400 0.003 0.000 2.525 30 D HA 0.279 4.921 4.640 0.003 0.000 0.249 30 D C -0.305 176.000 176.300 0.008 0.000 1.072 30 D CA -0.321 53.686 54.000 0.012 0.000 1.067 30 D CB 1.396 42.209 40.800 0.022 0.000 1.282 30 D HN -0.263 nan 8.370 nan 0.000 0.587 31 T N 0.463 115.027 114.554 0.017 0.000 2.771 31 T HA 0.442 4.794 4.350 0.003 0.000 0.281 31 T C -0.630 174.082 174.700 0.019 0.000 0.982 31 T CA -0.525 61.583 62.100 0.013 0.000 0.978 31 T CB 1.233 70.110 68.868 0.015 0.000 0.930 31 T HN 0.121 nan 8.240 nan 0.000 0.447 32 V N 6.114 126.033 119.914 0.009 0.000 2.638 32 V HA 0.672 4.794 4.120 0.003 0.000 0.306 32 V C -1.365 174.729 176.094 -0.000 0.000 1.052 32 V CA -0.773 61.533 62.300 0.011 0.000 0.885 32 V CB 1.274 33.101 31.823 0.007 0.000 0.999 32 V HN 0.773 nan 8.190 nan 0.000 0.424 33 L N 5.397 126.619 121.223 -0.002 0.000 2.319 33 L HA 0.633 4.975 4.340 0.003 0.000 0.267 33 L C 0.348 177.205 176.870 -0.020 0.000 1.011 33 L CA -0.853 53.978 54.840 -0.015 0.000 0.818 33 L CB 1.981 44.025 42.059 -0.026 0.000 1.316 33 L HN 0.796 nan 8.230 nan 0.000 0.432 34 E N 0.864 121.050 120.200 -0.024 0.000 2.425 34 E HA 0.040 4.392 4.350 0.003 0.000 0.258 34 E C -0.699 175.878 176.600 -0.037 0.000 1.151 34 E CA -0.753 55.632 56.400 -0.027 0.000 0.958 34 E CB 0.550 30.236 29.700 -0.024 0.000 0.968 34 E HN 0.326 nan 8.360 nan 0.000 0.451 35 E N 1.462 121.638 120.200 -0.040 0.000 2.765 35 E HA -0.071 4.281 4.350 0.003 0.000 0.256 35 E C 0.099 176.663 176.600 -0.059 0.000 0.935 35 E CA 1.025 57.394 56.400 -0.052 0.000 0.954 35 E CB 0.003 29.674 29.700 -0.048 0.000 0.908 35 E HN 0.547 nan 8.360 nan 0.000 0.500 36 M N -0.554 118.998 119.600 -0.080 0.000 2.790 36 M HA 0.303 4.785 4.480 0.003 0.000 0.272 36 M C -0.847 175.377 176.300 -0.126 0.000 1.168 36 M CA -0.865 54.381 55.300 -0.091 0.000 0.829 36 M CB 1.809 34.354 32.600 -0.093 0.000 1.675 36 M HN 0.108 nan 8.290 nan 0.000 0.505 37 S N 1.296 116.927 115.700 -0.116 0.000 2.475 37 S HA 0.798 5.270 4.470 0.003 0.000 0.281 37 S C -1.041 173.438 174.600 -0.203 0.000 1.198 37 S CA -0.576 57.547 58.200 -0.127 0.000 1.063 37 S CB 0.301 63.463 63.200 -0.064 0.000 0.972 37 S HN 0.601 nan 8.310 nan 0.000 0.486 38 L N 5.611 126.634 121.223 -0.332 0.000 2.371 38 L HA 0.636 4.978 4.340 0.003 0.000 0.262 38 L C -1.997 174.756 176.870 -0.196 0.000 1.006 38 L CA -2.144 52.434 54.840 -0.437 0.000 0.818 38 L CB 2.438 43.891 42.059 -1.010 0.000 1.354 38 L HN 0.553 nan 8.230 nan 0.000 0.415 39 P HA 0.445 nan 4.420 nan 0.000 0.278 39 P C -0.119 177.312 177.300 0.219 0.000 1.258 39 P CA 0.155 63.303 63.100 0.081 0.000 0.811 39 P CB 1.439 33.164 31.700 0.043 0.000 1.063 40 G N 0.046 108.975 108.800 0.214 0.000 2.757 40 G HA2 -0.150 3.812 3.960 0.003 0.000 0.638 40 G HA3 -0.150 3.812 3.960 0.003 0.000 0.638 40 G C -0.741 174.323 174.900 0.273 0.000 1.344 40 G CA -0.528 44.704 45.100 0.221 0.000 0.855 40 G HN 0.852 nan 8.290 nan 0.000 0.537 41 R N -0.288 120.294 120.500 0.137 0.000 2.528 41 R HA 0.647 4.989 4.340 0.003 0.000 0.271 41 R C 0.286 176.553 176.300 -0.056 0.000 1.056 41 R CA -0.399 55.704 56.100 0.006 0.000 1.117 41 R CB 0.541 30.780 30.300 -0.102 0.000 1.085 41 R HN 0.899 nan 8.270 nan 0.000 0.530 42 W N 1.438 122.560 121.300 -0.297 0.000 2.975 42 W HA 0.520 5.182 4.660 0.003 0.000 0.342 42 W C -1.580 174.776 176.519 -0.271 0.000 1.168 42 W CA -1.110 55.926 57.345 -0.515 0.000 1.141 42 W CB 0.659 29.504 29.460 -1.025 0.000 1.445 42 W HN 0.374 nan 8.180 nan 0.000 0.560 43 K N 2.231 122.634 120.400 0.005 0.000 2.316 43 K HA 0.459 4.781 4.320 0.003 0.000 0.251 43 K C -2.484 174.248 176.600 0.220 0.000 0.934 43 K CA -1.742 54.523 56.287 -0.036 0.000 0.802 43 K CB 2.768 35.241 32.500 -0.045 0.000 1.171 43 K HN 0.051 nan 8.250 nan 0.000 0.426 44 P HA 0.162 nan 4.420 nan 0.000 0.278 44 P C -1.296 176.084 177.300 0.134 0.000 1.238 44 P CA -0.312 62.944 63.100 0.261 0.000 0.794 44 P CB 1.130 32.969 31.700 0.231 0.000 0.955 45 K N 1.834 122.307 120.400 0.122 0.000 2.551 45 K HA 0.594 4.916 4.320 0.003 0.000 0.269 45 K C -1.543 175.120 176.600 0.104 0.000 0.949 45 K CA -0.933 55.411 56.287 0.095 0.000 0.849 45 K CB 1.812 34.365 32.500 0.089 0.000 1.411 45 K HN 0.270 nan 8.250 nan 0.000 0.432 46 M N 4.742 124.415 119.600 0.121 0.000 2.243 46 M HA 0.495 4.977 4.480 0.003 0.000 0.324 46 M C -1.145 175.322 176.300 0.280 0.000 1.031 46 M CA -0.775 54.638 55.300 0.188 0.000 0.949 46 M CB 1.261 33.945 32.600 0.141 0.000 1.615 46 M HN 0.510 nan 8.290 nan 0.000 0.430 47 I N 1.138 121.858 120.570 0.249 0.000 2.509 47 I HA 0.981 5.153 4.170 0.003 0.000 0.293 47 I C -0.163 175.861 176.117 -0.154 0.000 1.020 47 I CA -0.875 60.490 61.300 0.107 0.000 1.088 47 I CB 2.044 40.058 38.000 0.024 0.000 1.267 47 I HN 0.695 nan 8.210 nan 0.000 0.430 48 G N 2.818 111.237 108.800 -0.636 0.000 2.416 48 G HA2 0.739 4.701 3.960 0.003 0.000 0.329 48 G HA3 0.739 4.701 3.960 0.003 0.000 0.329 48 G C -0.534 174.012 174.900 -0.589 0.000 1.173 48 G CA -0.565 43.746 45.100 -1.315 0.000 0.929 48 G HN 1.070 nan 8.290 nan 0.000 0.475 49 G N 0.024 108.569 108.800 -0.426 0.000 3.166 49 G HA2 0.495 4.457 3.960 0.003 0.000 0.267 49 G HA3 0.495 4.457 3.960 0.003 0.000 0.267 49 G C -1.037 173.756 174.900 -0.177 0.000 1.256 49 G CA -0.860 44.102 45.100 -0.229 0.000 0.859 49 G HN 0.571 nan 8.290 nan 0.000 0.590 50 I N 1.370 121.875 120.570 -0.108 0.000 2.533 50 I HA 0.411 4.583 4.170 0.003 0.000 0.284 50 I C 1.419 177.500 176.117 -0.060 0.000 1.109 50 I CA 1.841 63.098 61.300 -0.072 0.000 1.412 50 I CB 0.798 38.768 38.000 -0.050 0.000 1.396 50 I HN 1.170 nan 8.210 nan 0.000 0.543 51 G N 3.258 112.034 108.800 -0.040 0.000 2.279 51 G HA2 0.114 4.076 3.960 0.003 0.000 0.223 51 G HA3 0.114 4.076 3.960 0.003 0.000 0.223 51 G C 0.528 175.430 174.900 0.003 0.000 1.015 51 G CA -0.231 44.859 45.100 -0.016 0.000 0.621 51 G HN 1.600 nan 8.290 nan 0.000 0.506 52 G N -1.225 107.557 108.800 -0.029 0.000 2.270 52 G HA2 0.471 4.433 3.960 0.003 0.000 0.268 52 G HA3 0.471 4.433 3.960 0.003 0.000 0.268 52 G C -0.860 174.009 174.900 -0.051 0.000 1.312 52 G CA -0.144 44.986 45.100 0.052 0.000 1.050 52 G HN 1.002 nan 8.290 nan 0.000 0.474 53 F N 0.687 120.639 119.950 0.003 0.000 2.470 53 F HA 0.834 5.361 4.527 0.000 0.000 0.329 53 F C 0.980 176.783 175.800 0.005 0.000 1.072 53 F CA -0.547 57.456 58.000 0.005 0.000 0.989 53 F CB 1.819 40.823 39.000 0.007 0.000 1.193 53 F HN 0.617 nan 8.300 nan 0.000 0.481 54 I N -0.822 119.860 120.570 0.186 0.000 2.828 54 I HA 0.547 4.719 4.170 0.003 0.000 0.302 54 I C -1.135 175.050 176.117 0.113 0.000 1.101 54 I CA -1.162 60.203 61.300 0.109 0.000 1.031 54 I CB 2.233 40.262 38.000 0.049 0.000 1.231 54 I HN 0.458 nan 8.210 nan 0.000 0.427 55 K N 4.341 124.788 120.400 0.078 0.000 2.201 55 K HA 0.672 4.994 4.320 0.003 0.000 0.278 55 K C -0.809 175.816 176.600 0.042 0.000 1.027 55 K CA -0.549 55.780 56.287 0.070 0.000 0.909 55 K CB 1.456 33.990 32.500 0.057 0.000 1.062 55 K HN 0.692 nan 8.250 nan 0.000 0.465 56 V N 0.745 120.688 119.914 0.048 0.000 3.141 56 V HA 0.632 4.754 4.120 0.003 0.000 0.312 56 V C -0.970 175.134 176.094 0.017 0.000 1.157 56 V CA -1.280 61.032 62.300 0.020 0.000 1.041 56 V CB 1.785 33.631 31.823 0.038 0.000 1.071 56 V HN 0.775 nan 8.190 nan 0.000 0.441 57 R N 1.390 121.866 120.500 -0.040 0.000 2.338 57 R HA 0.482 4.824 4.340 0.003 0.000 0.317 57 R C -0.675 175.648 176.300 0.038 0.000 0.968 57 R CA -0.444 55.607 56.100 -0.082 0.000 0.849 57 R CB 1.775 31.759 30.300 -0.526 0.000 1.128 57 R HN 0.884 nan 8.270 nan 0.000 0.448 58 Q N 3.519 123.359 119.800 0.067 0.000 2.331 58 Q HA 0.205 4.547 4.340 0.003 0.000 0.257 58 Q C -1.444 174.535 176.000 -0.036 0.000 0.957 58 Q CA -0.409 55.434 55.803 0.067 0.000 0.923 58 Q CB 0.734 29.516 28.738 0.074 0.000 1.212 58 Q HN 0.515 nan 8.270 nan 0.000 0.443 59 Y N 2.279 122.651 120.300 0.121 0.000 2.377 59 Y HA 0.343 4.895 4.550 0.003 0.000 0.339 59 Y C -0.098 175.847 175.900 0.075 0.000 1.011 59 Y CA -0.702 57.467 58.100 0.115 0.000 1.093 59 Y CB 1.597 40.111 38.460 0.089 0.000 1.201 59 Y HN 0.592 nan 8.280 nan 0.000 0.455 60 D N 1.397 121.913 120.400 0.194 0.000 2.384 60 D HA 0.217 4.859 4.640 0.003 0.000 0.250 60 D C -0.345 176.023 176.300 0.113 0.000 1.029 60 D CA -0.526 53.548 54.000 0.123 0.000 0.990 60 D CB 1.452 42.298 40.800 0.077 0.000 1.175 60 D HN 0.461 nan 8.370 nan 0.000 0.532 61 Q N -0.291 119.556 119.800 0.078 0.000 2.453 61 Q HA -0.149 4.193 4.340 0.003 0.000 0.294 61 Q C -0.902 175.135 176.000 0.063 0.000 1.295 61 Q CA 0.486 56.326 55.803 0.062 0.000 0.853 61 Q CB -0.952 27.819 28.738 0.055 0.000 1.193 61 Q HN 0.332 nan 8.270 nan 0.000 0.461 62 I N 0.670 121.279 120.570 0.064 0.000 2.396 62 I HA 0.281 4.453 4.170 0.003 0.000 0.292 62 I C 0.413 176.547 176.117 0.028 0.000 0.999 62 I CA -0.966 60.361 61.300 0.045 0.000 1.310 62 I CB 1.016 39.041 38.000 0.042 0.000 1.404 62 I HN 0.194 nan 8.210 nan 0.000 0.496 63 L N 8.250 129.483 121.223 0.017 0.000 2.292 63 L HA 0.569 4.911 4.340 0.003 0.000 0.284 63 L C -0.592 176.283 176.870 0.008 0.000 1.065 63 L CA 0.290 55.139 54.840 0.015 0.000 0.806 63 L CB 0.530 42.596 42.059 0.012 0.000 1.175 63 L HN 0.384 nan 8.230 nan 0.000 0.431 64 I N 4.094 124.672 120.570 0.014 0.000 2.686 64 I HA 0.365 4.537 4.170 0.003 0.000 0.295 64 I C -0.722 175.409 176.117 0.022 0.000 1.114 64 I CA -0.667 60.640 61.300 0.012 0.000 1.038 64 I CB 2.325 40.331 38.000 0.010 0.000 1.238 64 I HN 0.570 nan 8.210 nan 0.000 0.420 65 E N 6.267 126.481 120.200 0.022 0.000 2.113 65 E HA 0.518 4.870 4.350 0.003 0.000 0.273 65 E C -1.074 175.553 176.600 0.044 0.000 0.924 65 E CA -0.467 55.955 56.400 0.037 0.000 0.764 65 E CB 2.237 31.952 29.700 0.025 0.000 1.104 65 E HN 0.381 nan 8.360 nan 0.000 0.406 66 I N 2.576 123.187 120.570 0.068 0.000 2.354 66 I HA 0.134 4.306 4.170 0.003 0.000 0.286 66 I C 0.027 176.209 176.117 0.109 0.000 1.007 66 I CA -0.739 60.594 61.300 0.056 0.000 1.167 66 I CB 1.134 39.147 38.000 0.022 0.000 1.320 66 I HN 0.731 nan 8.210 nan 0.000 0.458 67 C N 5.427 124.780 119.300 0.089 0.000 4.114 67 C HA -0.170 4.292 4.460 0.003 0.000 0.300 67 C C 1.635 176.754 174.990 0.216 0.000 1.423 67 C CA 0.683 59.776 59.018 0.125 0.000 2.034 67 C CB -2.584 25.217 27.740 0.101 0.000 1.299 67 C HN 1.298 nan 8.230 nan 0.000 0.727 68 G N -1.385 107.489 108.800 0.124 0.000 2.225 68 G HA2 -0.247 3.715 3.960 0.003 0.000 0.254 68 G HA3 -0.247 3.715 3.960 0.003 0.000 0.254 68 G C -0.300 174.582 174.900 -0.031 0.000 0.988 68 G CA 0.624 45.744 45.100 0.033 0.000 0.625 68 G HN 0.863 nan 8.290 nan 0.000 0.527 69 H N 1.260 120.331 119.070 0.002 0.000 2.604 69 H HA 0.568 5.126 4.556 0.004 0.000 0.306 69 H C 0.482 175.811 175.328 0.002 0.000 1.075 69 H CA -0.156 55.893 56.048 0.002 0.000 1.357 69 H CB 0.892 30.655 29.762 0.003 0.000 1.426 69 H HN 0.242 nan 8.280 nan 0.000 0.470 70 K N 2.157 122.604 120.400 0.078 0.000 2.249 70 K HA 0.647 4.969 4.320 0.003 0.000 0.280 70 K C -0.445 176.190 176.600 0.059 0.000 1.033 70 K CA -0.465 55.853 56.287 0.051 0.000 0.946 70 K CB 1.104 33.617 32.500 0.022 0.000 1.005 70 K HN 0.674 nan 8.250 nan 0.000 0.469 71 A N 3.550 126.398 122.820 0.046 0.000 2.539 71 A HA 0.687 5.009 4.320 0.003 0.000 0.296 71 A C -1.073 176.529 177.584 0.030 0.000 1.073 71 A CA -0.813 51.247 52.037 0.039 0.000 0.700 71 A CB 1.012 20.034 19.000 0.038 0.000 1.296 71 A HN 0.664 nan 8.150 nan 0.000 0.405 72 I N 0.861 121.448 120.570 0.028 0.000 2.545 72 I HA 0.760 4.932 4.170 0.003 0.000 0.292 72 I C 0.537 176.672 176.117 0.030 0.000 1.040 72 I CA -0.326 60.991 61.300 0.028 0.000 1.068 72 I CB 2.460 40.476 38.000 0.027 0.000 1.251 72 I HN 1.010 nan 8.210 nan 0.000 0.424 73 G N 2.697 111.518 108.800 0.036 0.000 2.342 73 G HA2 0.295 4.257 3.960 0.003 0.000 0.297 73 G HA3 0.295 4.257 3.960 0.003 0.000 0.297 73 G C -1.357 173.574 174.900 0.053 0.000 1.313 73 G CA -0.587 44.536 45.100 0.039 0.000 0.830 73 G HN 0.369 nan 8.290 nan 0.000 0.506 74 T N 0.147 114.735 114.554 0.056 0.000 2.884 74 T HA 0.512 4.864 4.350 0.003 0.000 0.298 74 T C -0.146 174.602 174.700 0.080 0.000 0.998 74 T CA 0.060 62.207 62.100 0.077 0.000 1.124 74 T CB 1.269 70.178 68.868 0.068 0.000 0.931 74 T HN 0.593 nan 8.240 nan 0.000 0.531 75 V N 4.897 124.880 119.914 0.115 0.000 2.531 75 V HA 0.439 4.561 4.120 0.003 0.000 0.301 75 V C -0.257 175.930 176.094 0.154 0.000 1.034 75 V CA -0.878 61.482 62.300 0.100 0.000 0.865 75 V CB 1.695 33.557 31.823 0.065 0.000 0.995 75 V HN 0.701 nan 8.190 nan 0.000 0.424 76 L N 4.852 126.138 121.223 0.106 0.000 2.325 76 L HA 0.733 5.075 4.340 0.003 0.000 0.279 76 L C -0.670 176.254 176.870 0.089 0.000 1.054 76 L CA -0.825 54.084 54.840 0.114 0.000 0.804 76 L CB 1.838 43.939 42.059 0.071 0.000 1.200 76 L HN 0.326 nan 8.230 nan 0.000 0.436 77 V N 1.507 121.481 119.914 0.100 0.000 2.531 77 V HA 0.932 5.054 4.120 0.003 0.000 0.301 77 V C 0.256 176.348 176.094 -0.003 0.000 1.034 77 V CA -0.255 62.067 62.300 0.037 0.000 0.865 77 V CB 1.444 33.292 31.823 0.042 0.000 0.995 77 V HN 1.012 nan 8.190 nan 0.000 0.424 78 G N 4.628 113.418 108.800 -0.017 0.000 2.428 78 G HA2 0.463 4.425 3.960 0.003 0.000 0.304 78 G HA3 0.463 4.425 3.960 0.003 0.000 0.304 78 G C -3.044 171.844 174.900 -0.020 0.000 1.303 78 G CA -0.516 44.569 45.100 -0.024 0.000 0.825 78 G HN 0.393 nan 8.290 nan 0.000 0.484 79 P HA 0.140 nan 4.420 nan 0.000 0.238 79 P C 0.317 177.612 177.300 -0.008 0.000 1.714 79 P CA 0.424 63.517 63.100 -0.011 0.000 0.908 79 P CB -0.378 31.319 31.700 -0.006 0.000 1.893 80 T N 1.980 116.528 114.554 -0.011 0.000 2.869 80 T HA 0.234 4.586 4.350 0.003 0.000 0.295 80 T C -0.850 173.842 174.700 -0.013 0.000 0.987 80 T CA -1.790 60.303 62.100 -0.012 0.000 1.109 80 T CB 0.634 69.494 68.868 -0.013 0.000 0.932 80 T HN 0.090 nan 8.240 nan 0.000 0.518 81 P HA 0.094 nan 4.420 nan 0.000 0.223 81 P C 0.228 177.521 177.300 -0.013 0.000 1.151 81 P CA 0.447 63.540 63.100 -0.012 0.000 0.787 81 P CB 0.272 31.965 31.700 -0.012 0.000 0.788 82 V N -0.126 119.779 119.914 -0.014 0.000 3.087 82 V HA 0.350 4.472 4.120 0.003 0.000 0.306 82 V C -1.342 174.744 176.094 -0.014 0.000 1.187 82 V CA -1.127 61.165 62.300 -0.013 0.000 0.999 82 V CB 2.266 34.081 31.823 -0.013 0.000 1.049 82 V HN -0.161 nan 8.190 nan 0.000 0.431 83 N N 4.526 123.217 118.700 -0.013 0.000 2.497 83 N HA 0.432 5.174 4.740 0.003 0.000 0.268 83 N C -0.747 174.755 175.510 -0.013 0.000 1.171 83 N CA 0.335 53.377 53.050 -0.013 0.000 0.948 83 N CB 0.970 39.449 38.487 -0.014 0.000 1.069 83 N HN 0.578 nan 8.380 nan 0.000 0.460 84 I N 3.087 123.649 120.570 -0.012 0.000 2.436 84 I HA 0.283 4.455 4.170 0.003 0.000 0.289 84 I C -0.308 175.804 176.117 -0.010 0.000 1.010 84 I CA -0.732 60.560 61.300 -0.013 0.000 1.098 84 I CB 1.721 39.711 38.000 -0.015 0.000 1.266 84 I HN 0.154 nan 8.210 nan 0.000 0.434 85 I N 5.590 126.153 120.570 -0.011 0.000 2.307 85 I HA 0.354 4.526 4.170 0.003 0.000 0.289 85 I C 0.850 176.961 176.117 -0.011 0.000 1.021 85 I CA 0.040 61.335 61.300 -0.009 0.000 1.224 85 I CB 0.591 38.584 38.000 -0.011 0.000 1.376 85 I HN 0.614 nan 8.210 nan 0.000 0.470 86 G N 5.689 114.486 108.800 -0.006 0.000 2.537 86 G HA2 0.369 4.331 3.960 0.003 0.000 0.297 86 G HA3 0.369 4.331 3.960 0.003 0.000 0.297 86 G C 0.942 175.838 174.900 -0.006 0.000 1.310 86 G CA -0.522 44.573 45.100 -0.008 0.000 1.027 86 G HN 0.563 nan 8.290 nan 0.000 0.505 87 R N 0.159 120.656 120.500 -0.006 0.000 2.139 87 R HA -0.163 4.179 4.340 0.003 0.000 0.243 87 R C 2.393 178.694 176.300 0.001 0.000 1.145 87 R CA 1.590 57.688 56.100 -0.004 0.000 0.976 87 R CB -0.229 30.069 30.300 -0.003 0.000 0.866 87 R HN 0.725 nan 8.270 nan 0.000 0.449 88 N N 1.141 119.844 118.700 0.006 0.000 2.272 88 N HA -0.194 4.548 4.740 0.003 0.000 0.185 88 N C 1.500 177.016 175.510 0.011 0.000 1.014 88 N CA 1.450 54.507 53.050 0.011 0.000 0.870 88 N CB -0.182 38.316 38.487 0.018 0.000 0.975 88 N HN 0.318 nan 8.380 nan 0.000 0.433 89 L N -0.316 120.912 121.223 0.007 0.000 2.537 89 L HA 0.233 4.575 4.340 0.003 0.000 0.224 89 L C 2.376 179.245 176.870 -0.003 0.000 1.065 89 L CA -0.034 54.810 54.840 0.007 0.000 0.860 89 L CB -0.063 42.001 42.059 0.008 0.000 1.086 89 L HN -0.020 nan 8.230 nan 0.000 0.482 90 L N 0.237 121.454 121.223 -0.010 0.000 2.083 90 L HA -0.188 4.154 4.340 0.003 0.000 0.209 90 L C 2.800 179.658 176.870 -0.020 0.000 1.083 90 L CA 1.957 56.784 54.840 -0.022 0.000 0.752 90 L CB -0.927 41.119 42.059 -0.022 0.000 0.899 90 L HN 0.451 nan 8.230 nan 0.000 0.433 91 T N -3.727 110.822 114.554 -0.009 0.000 2.788 91 T HA -0.192 4.160 4.350 0.003 0.000 0.268 91 T C 1.820 176.519 174.700 -0.001 0.000 1.044 91 T CA 0.722 62.819 62.100 -0.005 0.000 1.139 91 T CB -0.221 68.648 68.868 0.002 0.000 0.867 91 T HN 0.230 nan 8.240 nan 0.000 0.454 92 Q N 1.410 121.213 119.800 0.005 0.000 2.224 92 Q HA 0.093 4.435 4.340 0.003 0.000 0.203 92 Q C 2.362 178.375 176.000 0.021 0.000 0.970 92 Q CA 1.071 56.883 55.803 0.015 0.000 0.865 92 Q CB -0.507 28.243 28.738 0.021 0.000 0.922 92 Q HN 0.912 nan 8.270 nan 0.000 0.445 93 I N -4.375 116.192 120.570 -0.004 0.000 3.875 93 I HA 0.385 4.557 4.170 0.003 0.000 0.329 93 I C 0.783 176.866 176.117 -0.057 0.000 1.295 93 I CA 0.481 61.764 61.300 -0.029 0.000 1.129 93 I CB -0.049 37.875 38.000 -0.126 0.000 1.008 93 I HN 0.098 nan 8.210 nan 0.000 0.413 94 G N 1.676 110.460 108.800 -0.027 0.000 2.198 94 G HA2 -0.307 3.655 3.960 0.003 0.000 0.257 94 G HA3 -0.307 3.655 3.960 0.003 0.000 0.257 94 G C 0.207 175.082 174.900 -0.042 0.000 1.042 94 G CA 0.115 45.201 45.100 -0.022 0.000 0.791 94 G HN 0.614 nan 8.290 nan 0.000 0.502 95 C N 1.923 121.191 119.300 -0.053 0.000 2.585 95 C HA 0.802 5.264 4.460 0.003 0.000 0.406 95 C C 1.182 176.155 174.990 -0.028 0.000 1.312 95 C CA 0.787 59.774 59.018 -0.052 0.000 1.924 95 C CB -0.379 27.326 27.740 -0.059 0.000 2.578 95 C HN 1.112 nan 8.230 nan 0.000 0.580 96 T N 4.522 119.063 114.554 -0.021 0.000 2.901 96 T HA 0.637 4.989 4.350 0.003 0.000 0.293 96 T C -1.016 173.688 174.700 0.007 0.000 1.084 96 T CA -0.898 61.199 62.100 -0.006 0.000 1.008 96 T CB 1.228 70.091 68.868 -0.007 0.000 1.170 96 T HN 0.421 nan 8.240 nan 0.000 0.509 97 L N 2.248 123.490 121.223 0.032 0.000 2.295 97 L HA 0.623 4.965 4.340 0.003 0.000 0.285 97 L C -0.717 176.219 176.870 0.110 0.000 1.035 97 L CA -0.324 54.561 54.840 0.074 0.000 0.806 97 L CB 0.875 42.995 42.059 0.103 0.000 1.214 97 L HN 0.808 nan 8.230 nan 0.000 0.426 98 N N 4.113 122.894 118.700 0.134 0.000 2.260 98 N HA 0.795 5.537 4.740 0.003 0.000 0.293 98 N C -1.166 174.482 175.510 0.229 0.000 1.058 98 N CA -0.449 52.657 53.050 0.093 0.000 0.824 98 N CB 2.034 40.531 38.487 0.016 0.000 1.551 98 N HN 0.378 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.930 119.950 -0.033 0.000 2.286 99 F HA 0.000 4.530 4.527 0.004 0.000 0.279 99 F CA 0.000 57.980 58.000 -0.033 0.000 1.383 99 F CB 0.000 38.974 39.000 -0.044 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574