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 1hjr_1_B DATA FIRST_RESID 1 DATA SEQUENCE AIILGIDPGS RVTGYGVIRQ VGRQLSYLGS GCIRTKVDDL PSRLKLIYAG DATA SEQUENCE VTEIITQFQP DYFAIEQVFM AKNADSALKL GQARGVAIVA AVNQELPVFE DATA SEQUENCE YAARQVKQTV VGIGSAEKSQ VQHMVRTLLK LPANPQADAA DALAIAITHC DATA SEQUENCE HVSQNAMQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.600 177.584 0.026 0.000 1.274 1 A CA 0.000 52.049 52.037 0.020 0.000 0.836 1 A CB 0.000 19.048 19.000 0.080 0.000 0.831 2 I N 1.953 122.522 120.570 -0.002 0.000 2.378 2 I HA 0.450 4.619 4.170 -0.003 0.000 0.291 2 I C -0.779 175.347 176.117 0.016 0.000 0.992 2 I CA -0.611 60.692 61.300 0.005 0.000 1.154 2 I CB 1.487 39.491 38.000 0.008 0.000 1.315 2 I HN 0.406 nan 8.210 nan 0.000 0.448 3 I N 6.947 127.525 120.570 0.013 0.000 2.404 3 I HA 0.373 4.542 4.170 -0.003 0.000 0.293 3 I C -0.498 175.583 176.117 -0.059 0.000 0.992 3 I CA -0.868 60.435 61.300 0.005 0.000 1.149 3 I CB 1.584 39.605 38.000 0.036 0.000 1.315 3 I HN 0.338 nan 8.210 nan 0.000 0.446 4 L N 5.796 126.985 121.223 -0.056 0.000 2.305 4 L HA 0.833 5.171 4.340 -0.003 0.000 0.284 4 L C 0.037 176.784 176.870 -0.206 0.000 1.013 4 L CA 0.164 54.936 54.840 -0.113 0.000 0.819 4 L CB 1.494 43.538 42.059 -0.026 0.000 1.227 4 L HN 0.660 nan 8.230 nan 0.000 0.417 5 G N 4.711 113.402 108.800 -0.182 0.000 2.371 5 G HA2 0.612 4.570 3.960 -0.003 0.000 0.326 5 G HA3 0.612 4.570 3.960 -0.003 0.000 0.326 5 G C -1.442 173.336 174.900 -0.203 0.000 1.127 5 G CA -0.357 44.633 45.100 -0.183 0.000 0.885 5 G HN 0.726 nan 8.290 nan 0.000 0.477 6 I N -0.136 120.288 120.570 -0.242 0.000 2.802 6 I HA 0.671 4.839 4.170 -0.003 0.000 0.298 6 I C -2.042 174.039 176.117 -0.060 0.000 1.176 6 I CA -1.295 59.911 61.300 -0.156 0.000 1.025 6 I CB 2.867 40.677 38.000 -0.317 0.000 1.243 6 I HN 0.379 nan 8.210 nan 0.000 0.424 7 D N 7.975 128.376 120.400 0.002 0.000 2.405 7 D HA 0.488 5.127 4.640 -0.003 0.000 0.264 7 D C -2.812 173.519 176.300 0.052 0.000 1.240 7 D CA -1.573 52.443 54.000 0.026 0.000 0.893 7 D CB 1.416 42.224 40.800 0.012 0.000 1.198 7 D HN 0.259 nan 8.370 nan 0.000 0.514 8 P HA 0.479 nan 4.420 nan 0.000 0.284 8 P C 0.024 177.364 177.300 0.067 0.000 1.253 8 P CA -0.255 62.894 63.100 0.081 0.000 0.800 8 P CB 1.962 33.722 31.700 0.100 0.000 0.961 9 G N 0.120 108.960 108.800 0.066 0.000 2.798 9 G HA2 0.418 4.376 3.960 -0.003 0.000 0.286 9 G HA3 0.418 4.376 3.960 -0.003 0.000 0.286 9 G C 0.830 175.762 174.900 0.054 0.000 1.389 9 G CA -0.197 44.935 45.100 0.053 0.000 0.894 9 G HN 0.392 nan 8.290 nan 0.000 0.488 10 S N -0.470 115.256 115.700 0.043 0.000 2.355 10 S HA -0.062 4.406 4.470 -0.003 0.000 0.222 10 S C 1.707 176.331 174.600 0.040 0.000 1.031 10 S CA 1.095 59.319 58.200 0.039 0.000 0.993 10 S CB -0.114 63.105 63.200 0.030 0.000 0.859 10 S HN 0.513 nan 8.310 nan 0.000 0.453 11 R N 0.022 120.545 120.500 0.039 0.000 2.344 11 R HA 0.482 4.820 4.340 -0.003 0.000 0.209 11 R C -0.197 176.130 176.300 0.045 0.000 0.886 11 R CA 0.285 56.408 56.100 0.039 0.000 1.040 11 R CB 0.638 30.957 30.300 0.031 0.000 1.114 11 R HN 0.421 nan 8.270 nan 0.000 0.547 12 V N 1.162 121.106 119.914 0.049 0.000 2.777 12 V HA 0.428 4.546 4.120 -0.003 0.000 0.306 12 V C -1.526 174.608 176.094 0.067 0.000 1.112 12 V CA -0.456 61.878 62.300 0.057 0.000 0.917 12 V CB 2.336 34.187 31.823 0.046 0.000 1.018 12 V HN 0.200 nan 8.190 nan 0.000 0.426 13 T N 4.288 118.896 114.554 0.091 0.000 2.809 13 T HA 0.756 5.104 4.350 -0.003 0.000 0.284 13 T C 0.009 174.792 174.700 0.138 0.000 0.992 13 T CA 0.265 62.429 62.100 0.106 0.000 0.957 13 T CB 0.779 69.717 68.868 0.117 0.000 0.942 13 T HN 1.402 nan 8.240 nan 0.000 0.439 14 G N 3.774 112.626 108.800 0.087 0.000 2.367 14 G HA2 0.612 4.570 3.960 -0.003 0.000 0.314 14 G HA3 0.612 4.570 3.960 -0.003 0.000 0.314 14 G C -1.168 173.768 174.900 0.059 0.000 1.130 14 G CA -0.827 44.292 45.100 0.032 0.000 0.864 14 G HN 0.889 nan 8.290 nan 0.000 0.486 15 Y N -0.463 119.829 120.300 -0.014 0.000 2.477 15 Y HA 0.771 5.319 4.550 -0.003 0.000 0.347 15 Y C -0.007 175.832 175.900 -0.101 0.000 0.981 15 Y CA -1.906 56.156 58.100 -0.063 0.000 1.033 15 Y CB 2.090 40.529 38.460 -0.035 0.000 1.245 15 Y HN 0.710 nan 8.280 nan 0.000 0.455 16 G N 2.322 111.086 108.800 -0.059 0.000 2.824 16 G HA2 0.445 4.404 3.960 -0.003 0.000 0.288 16 G HA3 0.445 4.404 3.960 -0.003 0.000 0.288 16 G C -2.009 172.781 174.900 -0.182 0.000 1.554 16 G CA -0.679 44.338 45.100 -0.138 0.000 1.107 16 G HN 0.908 nan 8.290 nan 0.000 0.566 17 V N 5.482 125.184 119.914 -0.355 0.000 2.432 17 V HA 0.820 4.938 4.120 -0.003 0.000 0.275 17 V C 0.150 176.056 176.094 -0.314 0.000 1.043 17 V CA -0.638 61.407 62.300 -0.424 0.000 0.925 17 V CB 0.682 31.967 31.823 -0.896 0.000 0.985 17 V HN 0.685 nan 8.190 nan 0.000 0.466 18 I N 4.620 125.091 120.570 -0.166 0.000 2.828 18 I HA 0.704 4.873 4.170 -0.003 0.000 0.302 18 I C -0.761 175.330 176.117 -0.043 0.000 1.101 18 I CA -1.200 60.053 61.300 -0.079 0.000 1.031 18 I CB 2.035 40.028 38.000 -0.012 0.000 1.231 18 I HN 0.787 nan 8.210 nan 0.000 0.427 19 R N 3.999 124.490 120.500 -0.014 0.000 2.589 19 R HA 0.430 4.769 4.340 -0.003 0.000 0.293 19 R C -1.184 175.128 176.300 0.020 0.000 0.963 19 R CA -0.591 55.513 56.100 0.007 0.000 0.905 19 R CB 1.765 32.072 30.300 0.011 0.000 1.144 19 R HN 0.882 nan 8.270 nan 0.000 0.459 20 Q N 4.167 123.985 119.800 0.030 0.000 2.454 20 Q HA 0.249 4.588 4.340 -0.003 0.000 0.255 20 Q C -1.666 174.350 176.000 0.028 0.000 1.034 20 Q CA -0.554 55.268 55.803 0.031 0.000 0.736 20 Q CB 1.792 30.556 28.738 0.045 0.000 1.210 20 Q HN 0.452 nan 8.270 nan 0.000 0.500 21 V N 4.273 124.198 119.914 0.018 0.000 2.348 21 V HA 0.414 4.532 4.120 -0.003 0.000 0.270 21 V C 1.115 177.214 176.094 0.008 0.000 1.037 21 V CA 0.914 63.223 62.300 0.015 0.000 0.872 21 V CB 0.547 32.377 31.823 0.013 0.000 1.002 21 V HN 1.061 nan 8.190 nan 0.000 0.464 22 G N 6.292 115.097 108.800 0.007 0.000 2.815 22 G HA2 -0.341 3.617 3.960 -0.003 0.000 0.326 22 G HA3 -0.341 3.617 3.960 -0.003 0.000 0.326 22 G C 0.714 175.607 174.900 -0.012 0.000 1.191 22 G CA 0.908 46.007 45.100 -0.002 0.000 0.965 22 G HN 0.644 nan 8.290 nan 0.000 0.564 23 R N 1.012 121.502 120.500 -0.017 0.000 2.569 23 R HA 0.230 4.568 4.340 -0.003 0.000 0.422 23 R C 0.266 176.553 176.300 -0.022 0.000 0.980 23 R CA 0.349 56.431 56.100 -0.030 0.000 1.164 23 R CB 0.796 31.068 30.300 -0.047 0.000 1.520 23 R HN 0.764 nan 8.270 nan 0.000 0.567 24 Q N 0.853 120.647 119.800 -0.009 0.000 2.282 24 Q HA 0.504 4.842 4.340 -0.003 0.000 0.260 24 Q C -0.508 175.495 176.000 0.006 0.000 0.964 24 Q CA -0.707 55.095 55.803 -0.002 0.000 0.880 24 Q CB 1.860 30.599 28.738 0.002 0.000 1.286 24 Q HN -0.001 nan 8.270 nan 0.000 0.445 25 L N 1.320 122.549 121.223 0.009 0.000 2.454 25 L HA 0.604 4.943 4.340 -0.003 0.000 0.256 25 L C -0.267 176.623 176.870 0.033 0.000 1.136 25 L CA -0.658 54.194 54.840 0.020 0.000 0.804 25 L CB 1.394 43.465 42.059 0.021 0.000 1.181 25 L HN 0.825 nan 8.230 nan 0.000 0.469 26 S N -0.733 114.995 115.700 0.047 0.000 2.563 26 S HA 0.212 4.680 4.470 -0.003 0.000 0.279 26 S C -1.321 173.338 174.600 0.098 0.000 1.155 26 S CA -0.728 57.515 58.200 0.070 0.000 0.928 26 S CB 0.873 64.104 63.200 0.052 0.000 1.107 26 S HN 0.459 nan 8.310 nan 0.000 0.462 27 Y N 3.902 124.196 120.300 -0.011 0.000 2.436 27 Y HA 0.437 4.985 4.550 -0.003 0.000 0.343 27 Y C 0.485 176.388 175.900 0.007 0.000 1.008 27 Y CA -0.291 57.799 58.100 -0.017 0.000 1.241 27 Y CB 0.219 38.666 38.460 -0.023 0.000 1.153 27 Y HN 0.746 nan 8.280 nan 0.000 0.521 28 L N 5.373 126.350 121.223 -0.411 0.000 2.298 28 L HA 0.385 4.724 4.340 -0.003 0.000 0.209 28 L C 1.080 177.626 176.870 -0.539 0.000 1.084 28 L CA 0.714 55.363 54.840 -0.318 0.000 0.816 28 L CB -0.106 41.871 42.059 -0.137 0.000 0.967 28 L HN 0.902 nan 8.230 nan 0.000 0.460 29 G N -1.496 106.658 108.800 -1.076 0.000 2.322 29 G HA2 0.370 4.328 3.960 -0.003 0.000 0.295 29 G HA3 0.370 4.328 3.960 -0.003 0.000 0.295 29 G C -1.737 172.862 174.900 -0.502 0.000 1.369 29 G CA 0.090 44.732 45.100 -0.762 0.000 0.821 29 G HN -0.102 nan 8.290 nan 0.000 0.536 30 S N -1.990 113.659 115.700 -0.085 0.000 2.643 30 S HA 1.002 5.470 4.470 -0.003 0.000 0.270 30 S C -0.065 174.225 174.600 -0.517 0.000 1.166 30 S CA 0.860 58.949 58.200 -0.184 0.000 0.815 30 S CB 1.341 64.626 63.200 0.143 0.000 1.139 30 S HN 2.795 nan 8.310 nan 0.000 0.472 31 G N -0.241 108.000 108.800 -0.932 0.000 2.356 31 G HA2 0.430 4.389 3.960 -0.003 0.000 0.288 31 G HA3 0.430 4.389 3.960 -0.003 0.000 0.288 31 G C -1.043 173.424 174.900 -0.721 0.000 1.302 31 G CA 0.085 44.687 45.100 -0.831 0.000 0.887 31 G HN 2.078 nan 8.290 nan 0.000 0.521 32 C N -1.289 117.957 119.300 -0.090 0.000 3.006 32 C HA 0.777 5.235 4.460 -0.003 0.000 0.359 32 C C -0.419 174.723 174.990 0.253 0.000 1.103 32 C CA -0.821 58.271 59.018 0.122 0.000 1.286 32 C CB 0.173 27.928 27.740 0.025 0.000 1.694 32 C HN 1.834 nan 8.230 nan 0.000 0.511 33 I N -0.056 120.659 120.570 0.241 0.000 2.498 33 I HA 0.761 4.929 4.170 -0.003 0.000 0.301 33 I C -0.070 176.113 176.117 0.109 0.000 0.984 33 I CA -0.822 60.577 61.300 0.165 0.000 1.204 33 I CB 0.869 38.943 38.000 0.123 0.000 1.362 33 I HN 0.718 nan 8.210 nan 0.000 0.471 34 R N 3.394 123.945 120.500 0.086 0.000 2.239 34 R HA 0.403 4.741 4.340 -0.003 0.000 0.332 34 R C -0.342 175.992 176.300 0.055 0.000 0.988 34 R CA -0.416 55.723 56.100 0.064 0.000 0.859 34 R CB 1.100 31.434 30.300 0.055 0.000 1.148 34 R HN 0.783 nan 8.270 nan 0.000 0.482 35 T N 2.271 116.857 114.554 0.053 0.000 3.427 35 T HA 0.175 4.523 4.350 -0.003 0.000 0.306 35 T C 0.041 174.766 174.700 0.041 0.000 1.733 35 T CA -0.564 61.565 62.100 0.049 0.000 1.599 35 T CB -0.036 68.867 68.868 0.058 0.000 0.964 35 T HN 0.427 nan 8.240 nan 0.000 0.701 36 K N 2.352 122.773 120.400 0.035 0.000 2.994 36 K HA 0.315 4.633 4.320 -0.003 0.000 0.231 36 K C 0.005 176.620 176.600 0.025 0.000 1.174 36 K CA -0.278 56.026 56.287 0.029 0.000 1.221 36 K CB 0.385 32.901 32.500 0.027 0.000 1.166 36 K HN 0.375 nan 8.250 nan 0.000 0.453 37 V N 0.068 119.997 119.914 0.025 0.000 2.973 37 V HA 0.059 4.177 4.120 -0.003 0.000 0.314 37 V C 0.902 177.008 176.094 0.019 0.000 1.066 37 V CA -0.507 61.805 62.300 0.021 0.000 1.021 37 V CB 1.504 33.339 31.823 0.021 0.000 1.076 37 V HN 0.265 nan 8.190 nan 0.000 0.462 38 D N 0.275 120.684 120.400 0.015 0.000 2.078 38 D HA -0.110 4.529 4.640 -0.003 0.000 0.193 38 D C 0.717 177.025 176.300 0.013 0.000 0.990 38 D CA 1.154 55.162 54.000 0.013 0.000 0.827 38 D CB -0.193 40.614 40.800 0.011 0.000 0.975 38 D HN 0.709 nan 8.370 nan 0.000 0.451 39 D N 0.147 120.554 120.400 0.012 0.000 2.570 39 D HA -0.091 4.548 4.640 -0.003 0.000 0.243 39 D C 0.873 177.181 176.300 0.013 0.000 1.171 39 D CA -0.028 53.978 54.000 0.011 0.000 0.879 39 D CB 0.666 41.472 40.800 0.011 0.000 1.143 39 D HN -0.080 nan 8.370 nan 0.000 0.511 40 L N 7.656 128.886 121.223 0.012 0.000 1.961 40 L HA -0.031 4.308 4.340 -0.003 0.000 0.210 40 L C -0.920 175.958 176.870 0.013 0.000 1.072 40 L CA 1.695 56.543 54.840 0.014 0.000 0.749 40 L CB -1.196 40.869 42.059 0.010 0.000 0.889 40 L HN 0.449 nan 8.230 nan 0.000 0.432 41 P HA -0.142 nan 4.420 nan 0.000 0.216 41 P C 1.729 179.032 177.300 0.006 0.000 1.150 41 P CA 1.914 65.014 63.100 0.000 0.000 0.843 41 P CB -0.037 31.659 31.700 -0.007 0.000 0.787 42 S N -1.006 114.700 115.700 0.011 0.000 2.357 42 S HA -0.106 4.362 4.470 -0.003 0.000 0.221 42 S C 2.035 176.653 174.600 0.029 0.000 1.031 42 S CA 0.877 59.087 58.200 0.017 0.000 0.982 42 S CB -0.628 62.581 63.200 0.014 0.000 0.853 42 S HN 0.104 nan 8.310 nan 0.000 0.458 43 R N 0.554 121.072 120.500 0.030 0.000 2.083 43 R HA -0.100 4.238 4.340 -0.003 0.000 0.237 43 R C 2.102 178.431 176.300 0.049 0.000 1.137 43 R CA 1.231 57.353 56.100 0.037 0.000 0.951 43 R CB -0.404 29.915 30.300 0.033 0.000 0.851 43 R HN 0.235 nan 8.270 nan 0.000 0.434 44 L N 1.201 122.451 121.223 0.045 0.000 2.005 44 L HA -0.149 4.190 4.340 -0.003 0.000 0.207 44 L C 2.302 179.221 176.870 0.082 0.000 1.072 44 L CA 1.797 56.672 54.840 0.059 0.000 0.744 44 L CB -0.600 41.482 42.059 0.039 0.000 0.895 44 L HN 0.055 nan 8.230 nan 0.000 0.433 45 K N -0.266 120.168 120.400 0.056 0.000 2.209 45 K HA -0.097 4.221 4.320 -0.003 0.000 0.204 45 K C 2.085 178.751 176.600 0.110 0.000 1.048 45 K CA 1.237 57.568 56.287 0.073 0.000 0.940 45 K CB -0.430 32.085 32.500 0.024 0.000 0.729 45 K HN 0.296 nan 8.250 nan 0.000 0.451 46 L N 0.602 121.875 121.223 0.082 0.000 1.994 46 L HA -0.233 4.105 4.340 -0.003 0.000 0.208 46 L C 2.283 179.209 176.870 0.094 0.000 1.071 46 L CA 0.885 55.772 54.840 0.078 0.000 0.745 46 L CB -0.581 41.514 42.059 0.059 0.000 0.892 46 L HN 0.052 nan 8.230 nan 0.000 0.431 47 I N -0.506 120.123 120.570 0.100 0.000 2.113 47 I HA -0.406 3.763 4.170 -0.003 0.000 0.242 47 I C 2.572 178.750 176.117 0.100 0.000 1.057 47 I CA 2.124 63.484 61.300 0.101 0.000 1.314 47 I CB -1.384 36.681 38.000 0.108 0.000 1.022 47 I HN 0.281 nan 8.210 nan 0.000 0.408 48 Y N 1.628 121.945 120.300 0.028 0.000 2.114 48 Y HA -0.197 4.351 4.550 -0.002 0.000 0.284 48 Y C 2.657 178.564 175.900 0.011 0.000 1.143 48 Y CA 2.151 60.261 58.100 0.016 0.000 1.135 48 Y CB -0.392 38.071 38.460 0.005 0.000 0.980 48 Y HN 0.126 nan 8.280 nan 0.000 0.499 49 A N 0.064 123.009 122.820 0.209 0.000 1.858 49 A HA -0.076 4.242 4.320 -0.003 0.000 0.216 49 A C 2.491 180.085 177.584 0.015 0.000 1.190 49 A CA 1.766 53.875 52.037 0.120 0.000 0.617 49 A CB -1.747 17.318 19.000 0.109 0.000 0.827 49 A HN 0.600 nan 8.150 nan 0.000 0.443 50 G N -0.438 108.376 108.800 0.024 0.000 2.480 50 G HA2 -0.184 3.774 3.960 -0.003 0.000 0.216 50 G HA3 -0.184 3.774 3.960 -0.003 0.000 0.216 50 G C 1.542 176.422 174.900 -0.033 0.000 1.200 50 G CA 1.390 46.492 45.100 0.003 0.000 0.782 50 G HN 0.329 nan 8.290 nan 0.000 0.554 51 V N 1.030 120.926 119.914 -0.031 0.000 2.324 51 V HA -0.218 3.901 4.120 -0.003 0.000 0.250 51 V C 3.199 179.240 176.094 -0.088 0.000 1.060 51 V CA 2.447 64.728 62.300 -0.033 0.000 1.042 51 V CB -0.903 30.913 31.823 -0.011 0.000 0.650 51 V HN 0.435 nan 8.190 nan 0.000 0.450 52 T N -0.870 113.586 114.554 -0.165 0.000 2.746 52 T HA -0.235 4.113 4.350 -0.003 0.000 0.267 52 T C 1.867 176.515 174.700 -0.088 0.000 1.039 52 T CA 1.700 63.702 62.100 -0.162 0.000 1.142 52 T CB -0.225 68.539 68.868 -0.173 0.000 0.866 52 T HN 0.613 nan 8.240 nan 0.000 0.444 53 E N 0.399 120.553 120.200 -0.076 0.000 2.085 53 E HA -0.147 4.201 4.350 -0.003 0.000 0.194 53 E C 2.002 178.544 176.600 -0.097 0.000 0.994 53 E CA 0.952 57.306 56.400 -0.077 0.000 0.801 53 E CB -0.045 29.614 29.700 -0.069 0.000 0.743 53 E HN 0.287 nan 8.360 nan 0.000 0.453 54 I N 1.065 121.577 120.570 -0.097 0.000 2.361 54 I HA -0.243 3.926 4.170 -0.003 0.000 0.251 54 I C 2.332 178.491 176.117 0.070 0.000 1.133 54 I CA 1.086 62.345 61.300 -0.069 0.000 1.413 54 I CB -0.900 36.997 38.000 -0.171 0.000 1.073 54 I HN 0.247 nan 8.210 nan 0.000 0.424 55 I N 0.826 121.419 120.570 0.038 0.000 2.315 55 I HA -0.292 3.876 4.170 -0.003 0.000 0.248 55 I C 2.723 178.852 176.117 0.020 0.000 1.117 55 I CA 1.785 63.121 61.300 0.060 0.000 1.404 55 I CB -0.311 37.698 38.000 0.015 0.000 1.071 55 I HN 0.345 nan 8.210 nan 0.000 0.419 56 T N -1.520 113.014 114.554 -0.033 0.000 2.737 56 T HA -0.266 4.082 4.350 -0.003 0.000 0.265 56 T C 1.850 176.491 174.700 -0.099 0.000 1.038 56 T CA 1.423 63.489 62.100 -0.058 0.000 1.144 56 T CB -0.397 68.432 68.868 -0.065 0.000 0.866 56 T HN 0.391 nan 8.240 nan 0.000 0.434 57 Q N -0.238 119.459 119.800 -0.172 0.000 2.002 57 Q HA -0.085 4.254 4.340 -0.003 0.000 0.204 57 Q C 1.845 177.598 176.000 -0.413 0.000 0.988 57 Q CA 1.873 57.453 55.803 -0.371 0.000 0.843 57 Q CB -0.240 28.135 28.738 -0.604 0.000 0.908 57 Q HN 0.666 nan 8.270 nan 0.000 0.420 58 F N 0.237 120.152 119.950 -0.058 0.000 2.664 58 F HA 0.143 4.668 4.527 -0.002 0.000 0.296 58 F C 0.736 176.515 175.800 -0.036 0.000 1.125 58 F CA 0.227 58.200 58.000 -0.045 0.000 1.444 58 F CB 0.223 39.199 39.000 -0.040 0.000 1.114 58 F HN 0.117 nan 8.300 nan 0.000 0.576 59 Q N 1.280 121.150 119.800 0.116 0.000 2.439 59 Q HA -0.179 4.159 4.340 -0.003 0.000 0.325 59 Q C -2.248 173.789 176.000 0.062 0.000 1.372 59 Q CA 0.124 55.962 55.803 0.058 0.000 0.909 59 Q CB -1.240 27.509 28.738 0.019 0.000 1.167 59 Q HN 0.217 nan 8.270 nan 0.000 0.418 60 P HA -0.003 nan 4.420 nan 0.000 0.271 60 P C 0.310 177.603 177.300 -0.012 0.000 1.244 60 P CA 0.019 63.149 63.100 0.050 0.000 0.793 60 P CB 0.619 32.370 31.700 0.084 0.000 0.984 61 D N -1.143 119.210 120.400 -0.077 0.000 2.525 61 D HA 0.053 4.691 4.640 -0.003 0.000 0.248 61 D C 0.055 176.178 176.300 -0.295 0.000 1.000 61 D CA 1.270 55.115 54.000 -0.258 0.000 0.923 61 D CB 0.181 40.703 40.800 -0.463 0.000 1.101 61 D HN 0.367 nan 8.370 nan 0.000 0.493 62 Y N -0.534 119.789 120.300 0.039 0.000 2.536 62 Y HA 0.432 4.980 4.550 -0.003 0.000 0.347 62 Y C -0.805 175.139 175.900 0.073 0.000 1.000 62 Y CA -1.292 56.831 58.100 0.040 0.000 1.051 62 Y CB 1.555 39.907 38.460 -0.180 0.000 1.259 62 Y HN -0.259 nan 8.280 nan 0.000 0.468 63 F N 2.042 122.094 119.950 0.171 0.000 2.449 63 F HA 0.850 5.376 4.527 -0.003 0.000 0.342 63 F C -0.668 175.219 175.800 0.145 0.000 1.127 63 F CA -0.837 57.225 58.000 0.103 0.000 0.975 63 F CB 0.636 39.684 39.000 0.080 0.000 1.146 63 F HN 0.569 nan 8.300 nan 0.000 0.444 64 A N 6.883 129.671 122.820 -0.054 0.000 2.330 64 A HA 0.894 5.212 4.320 -0.003 0.000 0.329 64 A C -1.574 175.999 177.584 -0.020 0.000 1.135 64 A CA -0.818 51.304 52.037 0.142 0.000 0.817 64 A CB 1.342 20.478 19.000 0.226 0.000 1.269 64 A HN 0.926 nan 8.150 nan 0.000 0.469 65 I N -0.326 120.339 120.570 0.159 0.000 2.842 65 I HA 0.290 4.458 4.170 -0.003 0.000 0.297 65 I C -0.532 175.670 176.117 0.143 0.000 1.380 65 I CA -0.399 60.952 61.300 0.084 0.000 1.018 65 I CB 1.973 40.040 38.000 0.111 0.000 1.311 65 I HN 0.896 nan 8.210 nan 0.000 0.439 66 E N 4.878 125.148 120.200 0.117 0.000 2.373 66 E HA 0.087 4.435 4.350 -0.003 0.000 0.267 66 E C -0.809 175.867 176.600 0.127 0.000 1.032 66 E CA -0.176 56.305 56.400 0.135 0.000 0.889 66 E CB 0.968 30.747 29.700 0.131 0.000 0.984 66 E HN 0.488 nan 8.360 nan 0.000 0.425 67 Q N 2.463 122.335 119.800 0.120 0.000 2.259 67 Q HA 0.330 4.668 4.340 -0.003 0.000 0.246 67 Q C -1.179 174.950 176.000 0.215 0.000 0.920 67 Q CA -0.760 55.111 55.803 0.113 0.000 0.895 67 Q CB 1.346 30.117 28.738 0.056 0.000 1.220 67 Q HN 0.362 nan 8.270 nan 0.000 0.439 68 V N 4.633 124.680 119.914 0.221 0.000 2.732 68 V HA 0.382 4.500 4.120 -0.003 0.000 0.310 68 V C -0.121 176.194 176.094 0.368 0.000 1.053 68 V CA -0.258 62.224 62.300 0.303 0.000 0.957 68 V CB 1.240 33.132 31.823 0.115 0.000 1.018 68 V HN 0.948 nan 8.190 nan 0.000 0.452 69 F N 1.198 121.159 119.950 0.019 0.000 1.868 69 F HA 0.424 4.950 4.527 -0.002 0.000 0.245 69 F C 0.466 176.273 175.800 0.013 0.000 1.114 69 F CA -0.470 57.539 58.000 0.015 0.000 1.261 69 F CB -0.118 38.892 39.000 0.016 0.000 1.620 69 F HN 0.369 nan 8.300 nan 0.000 0.567 70 M N 2.314 121.360 119.600 -0.923 0.000 2.852 70 M HA 0.785 5.264 4.480 -0.003 0.000 0.321 70 M C -0.978 175.007 176.300 -0.526 0.000 1.337 70 M CA -0.959 53.980 55.300 -0.602 0.000 1.406 70 M CB 0.381 32.683 32.600 -0.496 0.000 1.152 70 M HN 0.326 nan 8.290 nan 0.000 0.508 71 A N 4.577 127.227 122.820 -0.283 0.000 2.273 71 A HA 0.550 4.868 4.320 -0.003 0.000 0.320 71 A C 0.643 178.161 177.584 -0.111 0.000 1.358 71 A CA -0.754 51.178 52.037 -0.175 0.000 0.910 71 A CB 0.266 19.196 19.000 -0.117 0.000 1.159 71 A HN 0.989 nan 8.150 nan 0.000 0.526 72 K N 1.822 122.164 120.400 -0.097 0.000 2.308 72 K HA 0.139 4.457 4.320 -0.003 0.000 0.197 72 K C -0.075 176.499 176.600 -0.043 0.000 1.049 72 K CA 0.290 56.540 56.287 -0.062 0.000 0.991 72 K CB 0.053 32.519 32.500 -0.056 0.000 0.836 72 K HN 0.487 nan 8.250 nan 0.000 0.500 73 N N 0.529 119.203 118.700 -0.043 0.000 2.524 73 N HA 0.262 5.000 4.740 -0.003 0.000 0.283 73 N C -0.115 175.381 175.510 -0.024 0.000 1.142 73 N CA 0.034 53.066 53.050 -0.029 0.000 0.984 73 N CB 1.730 40.201 38.487 -0.027 0.000 1.155 73 N HN 0.281 nan 8.380 nan 0.000 0.467 74 A N 0.550 123.360 122.820 -0.016 0.000 2.197 74 A HA 0.039 4.357 4.320 -0.003 0.000 0.210 74 A C 1.325 178.905 177.584 -0.007 0.000 1.180 74 A CA 0.440 52.470 52.037 -0.011 0.000 0.846 74 A CB -0.018 18.977 19.000 -0.009 0.000 0.884 74 A HN 0.716 nan 8.150 nan 0.000 0.487 75 D N -1.007 119.389 120.400 -0.007 0.000 2.369 75 D HA 0.008 4.646 4.640 -0.003 0.000 0.231 75 D C 1.868 178.167 176.300 -0.002 0.000 0.967 75 D CA 1.370 55.368 54.000 -0.003 0.000 0.905 75 D CB 0.239 41.038 40.800 -0.002 0.000 1.044 75 D HN 0.182 nan 8.370 nan 0.000 0.487 76 S N -0.420 115.277 115.700 -0.005 0.000 2.474 76 S HA 0.032 4.500 4.470 -0.003 0.000 0.235 76 S C 1.830 176.427 174.600 -0.005 0.000 0.997 76 S CA 0.740 58.938 58.200 -0.004 0.000 0.949 76 S CB -0.098 63.097 63.200 -0.008 0.000 0.766 76 S HN 0.431 nan 8.310 nan 0.000 0.517 77 A N 0.872 123.687 122.820 -0.009 0.000 1.970 77 A HA 0.149 4.467 4.320 -0.003 0.000 0.216 77 A C 1.980 179.565 177.584 0.002 0.000 1.170 77 A CA 0.612 52.644 52.037 -0.009 0.000 0.645 77 A CB -0.338 18.652 19.000 -0.017 0.000 0.816 77 A HN 0.420 nan 8.150 nan 0.000 0.447 78 L N 0.438 121.664 121.223 0.004 0.000 2.068 78 L HA -0.129 4.210 4.340 -0.003 0.000 0.204 78 L C 2.638 179.516 176.870 0.014 0.000 1.076 78 L CA 2.493 57.338 54.840 0.009 0.000 0.753 78 L CB -0.738 41.325 42.059 0.006 0.000 0.910 78 L HN 0.681 nan 8.230 nan 0.000 0.439 79 K N -0.205 120.202 120.400 0.012 0.000 2.001 79 K HA -0.214 4.104 4.320 -0.003 0.000 0.208 79 K C 2.136 178.750 176.600 0.023 0.000 1.048 79 K CA 1.229 57.527 56.287 0.018 0.000 0.932 79 K CB -0.857 31.652 32.500 0.015 0.000 0.715 79 K HN 0.204 nan 8.250 nan 0.000 0.437 80 L N 1.943 123.178 121.223 0.020 0.000 2.013 80 L HA -0.126 4.212 4.340 -0.003 0.000 0.212 80 L C 2.415 179.306 176.870 0.035 0.000 1.073 80 L CA 2.568 57.424 54.840 0.027 0.000 0.753 80 L CB -1.738 40.333 42.059 0.020 0.000 0.890 80 L HN 0.565 nan 8.230 nan 0.000 0.432 81 G N -0.722 108.095 108.800 0.029 0.000 2.476 81 G HA2 -0.339 3.620 3.960 -0.003 0.000 0.218 81 G HA3 -0.339 3.620 3.960 -0.003 0.000 0.218 81 G C 1.431 176.354 174.900 0.038 0.000 1.164 81 G CA 0.857 45.976 45.100 0.032 0.000 0.768 81 G HN 0.571 nan 8.290 nan 0.000 0.560 82 Q N -0.041 119.780 119.800 0.035 0.000 2.224 82 Q HA 0.150 4.489 4.340 -0.003 0.000 0.203 82 Q C 2.965 178.997 176.000 0.053 0.000 0.970 82 Q CA 0.897 56.724 55.803 0.039 0.000 0.865 82 Q CB -0.154 28.603 28.738 0.032 0.000 0.922 82 Q HN 0.507 nan 8.270 nan 0.000 0.445 83 A N 1.762 124.615 122.820 0.056 0.000 1.855 83 A HA -0.204 4.115 4.320 -0.003 0.000 0.215 83 A C 2.003 179.638 177.584 0.084 0.000 1.191 83 A CA 1.460 53.538 52.037 0.068 0.000 0.613 83 A CB -0.393 18.645 19.000 0.064 0.000 0.829 83 A HN 0.339 nan 8.150 nan 0.000 0.442 84 R N -0.330 120.220 120.500 0.083 0.000 2.148 84 R HA 0.084 4.422 4.340 -0.003 0.000 0.223 84 R C 2.132 178.494 176.300 0.103 0.000 1.088 84 R CA 0.900 57.065 56.100 0.107 0.000 0.985 84 R CB -0.899 29.464 30.300 0.105 0.000 0.880 84 R HN 0.373 nan 8.270 nan 0.000 0.451 85 G N 1.907 110.755 108.800 0.080 0.000 2.586 85 G HA2 -0.299 3.659 3.960 -0.003 0.000 0.218 85 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.218 85 G C 1.488 176.434 174.900 0.078 0.000 1.216 85 G CA 1.509 46.649 45.100 0.066 0.000 0.786 85 G HN 0.173 nan 8.290 nan 0.000 0.583 86 V N 1.577 121.549 119.914 0.097 0.000 2.490 86 V HA -0.091 4.027 4.120 -0.003 0.000 0.250 86 V C 3.278 179.439 176.094 0.111 0.000 1.061 86 V CA 1.968 64.352 62.300 0.140 0.000 1.064 86 V CB -0.952 30.964 31.823 0.154 0.000 0.670 86 V HN 0.539 nan 8.190 nan 0.000 0.461 87 A N 0.314 123.199 122.820 0.108 0.000 1.898 87 A HA -0.129 4.189 4.320 -0.003 0.000 0.216 87 A C 2.177 179.785 177.584 0.041 0.000 1.181 87 A CA 1.824 53.942 52.037 0.136 0.000 0.620 87 A CB -0.477 18.670 19.000 0.245 0.000 0.819 87 A HN 0.513 nan 8.150 nan 0.000 0.442 88 I N -0.871 119.719 120.570 0.034 0.000 2.315 88 I HA -0.158 4.011 4.170 -0.003 0.000 0.248 88 I C 2.347 178.334 176.117 -0.216 0.000 1.117 88 I CA 1.135 62.361 61.300 -0.123 0.000 1.404 88 I CB -0.313 37.707 38.000 0.032 0.000 1.071 88 I HN 0.237 nan 8.210 nan 0.000 0.419 89 V N 1.045 120.908 119.914 -0.085 0.000 2.548 89 V HA -0.127 3.992 4.120 -0.003 0.000 0.249 89 V C 2.594 178.646 176.094 -0.070 0.000 1.055 89 V CA 1.732 64.013 62.300 -0.031 0.000 1.065 89 V CB -0.145 31.724 31.823 0.077 0.000 0.681 89 V HN 0.411 nan 8.190 nan 0.000 0.462 90 A N -0.325 122.376 122.820 -0.198 0.000 2.019 90 A HA 0.029 4.347 4.320 -0.003 0.000 0.219 90 A C 2.274 179.616 177.584 -0.404 0.000 1.164 90 A CA 1.998 53.720 52.037 -0.525 0.000 0.644 90 A CB -0.579 17.992 19.000 -0.715 0.000 0.805 90 A HN 0.786 nan 8.150 nan 0.000 0.449 91 A N -0.456 122.083 122.820 -0.468 0.000 1.997 91 A HA 0.232 4.551 4.320 -0.003 0.000 0.212 91 A C 2.156 179.549 177.584 -0.318 0.000 1.178 91 A CA 1.130 52.845 52.037 -0.537 0.000 0.698 91 A CB -0.765 17.463 19.000 -1.287 0.000 0.842 91 A HN 0.828 nan 8.150 nan 0.000 0.458 92 V N -0.382 119.388 119.914 -0.240 0.000 2.358 92 V HA -0.290 3.828 4.120 -0.003 0.000 0.246 92 V C 1.676 177.715 176.094 -0.091 0.000 1.047 92 V CA 2.198 64.417 62.300 -0.134 0.000 1.035 92 V CB -1.670 30.097 31.823 -0.094 0.000 0.658 92 V HN 0.589 nan 8.190 nan 0.000 0.452 93 N N 0.297 118.951 118.700 -0.077 0.000 2.430 93 N HA -0.153 4.585 4.740 -0.003 0.000 0.186 93 N C 1.412 176.893 175.510 -0.049 0.000 1.032 93 N CA 0.889 53.921 53.050 -0.031 0.000 0.893 93 N CB -0.168 38.343 38.487 0.040 0.000 0.957 93 N HN 0.461 nan 8.380 nan 0.000 0.442 94 Q N 0.843 120.588 119.800 -0.091 0.000 2.222 94 Q HA 0.084 4.423 4.340 -0.003 0.000 0.206 94 Q C -0.563 175.403 176.000 -0.056 0.000 0.877 94 Q CA 0.050 55.807 55.803 -0.076 0.000 0.958 94 Q CB 0.102 28.780 28.738 -0.099 0.000 1.075 94 Q HN 0.300 nan 8.270 nan 0.000 0.483 95 E N 0.594 120.763 120.200 -0.051 0.000 2.269 95 E HA -0.225 4.123 4.350 -0.003 0.000 0.223 95 E C -0.442 176.144 176.600 -0.024 0.000 1.244 95 E CA 0.216 56.596 56.400 -0.033 0.000 0.713 95 E CB -0.837 28.851 29.700 -0.020 0.000 1.178 95 E HN 0.102 nan 8.360 nan 0.000 0.370 96 L N 0.345 121.544 121.223 -0.040 0.000 2.356 96 L HA 0.505 4.843 4.340 -0.003 0.000 0.277 96 L C -2.576 174.313 176.870 0.033 0.000 0.996 96 L CA -2.215 52.626 54.840 0.002 0.000 0.822 96 L CB 1.236 43.284 42.059 -0.019 0.000 1.256 96 L HN -0.242 nan 8.230 nan 0.000 0.413 97 P HA 0.122 nan 4.420 nan 0.000 0.266 97 P C -0.616 176.830 177.300 0.242 0.000 1.215 97 P CA -0.000 63.212 63.100 0.188 0.000 0.763 97 P CB 0.604 32.580 31.700 0.461 0.000 0.806 98 V N 5.442 125.375 119.914 0.032 0.000 2.481 98 V HA 0.380 4.498 4.120 -0.003 0.000 0.286 98 V C 0.002 176.026 176.094 -0.116 0.000 1.042 98 V CA -0.094 62.290 62.300 0.140 0.000 0.928 98 V CB 0.358 32.219 31.823 0.065 0.000 0.986 98 V HN 0.353 nan 8.190 nan 0.000 0.462 99 F N 2.218 122.249 119.950 0.134 0.000 2.529 99 F HA 0.509 5.035 4.527 -0.002 0.000 0.320 99 F C 0.377 176.075 175.800 -0.171 0.000 1.118 99 F CA -0.592 57.390 58.000 -0.029 0.000 0.915 99 F CB 1.953 41.033 39.000 0.134 0.000 1.161 99 F HN 0.460 nan 8.300 nan 0.000 0.445 100 E N 3.089 123.158 120.200 -0.219 0.000 2.171 100 E HA 0.367 4.716 4.350 -0.003 0.000 0.271 100 E C -1.694 174.622 176.600 -0.472 0.000 0.916 100 E CA -0.861 55.417 56.400 -0.203 0.000 0.774 100 E CB 2.096 31.749 29.700 -0.077 0.000 1.128 100 E HN 0.416 nan 8.360 nan 0.000 0.403 101 Y N 0.556 120.915 120.300 0.098 0.000 2.364 101 Y HA 0.390 4.939 4.550 -0.002 0.000 0.340 101 Y C 0.417 176.316 175.900 -0.002 0.000 0.975 101 Y CA -0.978 57.149 58.100 0.046 0.000 1.089 101 Y CB 1.753 40.241 38.460 0.047 0.000 1.192 101 Y HN 0.627 nan 8.280 nan 0.000 0.454 102 A N 1.717 124.597 122.820 0.100 0.000 2.520 102 A HA 0.388 4.707 4.320 -0.003 0.000 0.235 102 A C 1.267 178.803 177.584 -0.081 0.000 1.065 102 A CA 0.473 52.465 52.037 -0.076 0.000 0.764 102 A CB -0.019 18.905 19.000 -0.126 0.000 1.002 102 A HN 1.061 nan 8.150 nan 0.000 0.502 103 A N 1.894 124.587 122.820 -0.211 0.000 1.968 103 A HA -0.060 4.259 4.320 -0.003 0.000 0.217 103 A C 2.120 179.634 177.584 -0.116 0.000 1.169 103 A CA 1.340 53.328 52.037 -0.081 0.000 0.638 103 A CB -0.291 18.760 19.000 0.086 0.000 0.812 103 A HN 0.871 nan 8.150 nan 0.000 0.446 104 R N -0.264 120.097 120.500 -0.231 0.000 2.148 104 R HA -0.085 4.254 4.340 -0.003 0.000 0.223 104 R C 2.038 178.272 176.300 -0.110 0.000 1.088 104 R CA 1.324 57.332 56.100 -0.153 0.000 0.985 104 R CB -0.182 30.011 30.300 -0.178 0.000 0.880 104 R HN 0.692 nan 8.270 nan 0.000 0.451 105 Q N 0.013 119.753 119.800 -0.100 0.000 2.378 105 Q HA -0.047 4.291 4.340 -0.003 0.000 0.205 105 Q C 2.123 178.056 176.000 -0.111 0.000 0.954 105 Q CA 1.035 56.787 55.803 -0.084 0.000 0.901 105 Q CB 0.210 28.932 28.738 -0.028 0.000 0.981 105 Q HN 0.240 nan 8.270 nan 0.000 0.483 106 V N 0.075 119.938 119.914 -0.086 0.000 2.426 106 V HA -0.117 4.001 4.120 -0.003 0.000 0.242 106 V C 1.783 177.827 176.094 -0.084 0.000 1.036 106 V CA 0.986 63.231 62.300 -0.091 0.000 1.044 106 V CB 0.007 31.801 31.823 -0.049 0.000 0.688 106 V HN 0.064 nan 8.190 nan 0.000 0.462 107 K N 0.507 120.870 120.400 -0.060 0.000 2.001 107 K HA -0.275 4.043 4.320 -0.003 0.000 0.214 107 K C 2.216 178.773 176.600 -0.072 0.000 1.050 107 K CA 2.473 58.731 56.287 -0.048 0.000 0.934 107 K CB -0.992 31.489 32.500 -0.031 0.000 0.718 107 K HN 0.618 nan 8.250 nan 0.000 0.443 108 Q N 0.763 120.511 119.800 -0.088 0.000 2.112 108 Q HA -0.126 4.212 4.340 -0.003 0.000 0.206 108 Q C 1.747 177.652 176.000 -0.158 0.000 0.987 108 Q CA 2.487 58.226 55.803 -0.107 0.000 0.858 108 Q CB -0.388 28.286 28.738 -0.107 0.000 0.905 108 Q HN 0.384 nan 8.270 nan 0.000 0.420 109 T N -0.960 113.466 114.554 -0.214 0.000 3.014 109 T HA 0.047 4.396 4.350 -0.003 0.000 0.263 109 T C 1.554 176.135 174.700 -0.198 0.000 1.078 109 T CA 0.923 62.824 62.100 -0.333 0.000 1.135 109 T CB 0.145 68.729 68.868 -0.473 0.000 0.895 109 T HN 0.098 nan 8.240 nan 0.000 0.480 110 V N 1.129 120.970 119.914 -0.122 0.000 2.484 110 V HA 0.066 4.184 4.120 -0.003 0.000 0.236 110 V C 2.577 178.642 176.094 -0.049 0.000 1.062 110 V CA 0.945 63.203 62.300 -0.070 0.000 1.081 110 V CB -0.577 31.213 31.823 -0.055 0.000 0.751 110 V HN 0.389 nan 8.190 nan 0.000 0.484 111 V N 0.418 120.307 119.914 -0.042 0.000 3.380 111 V HA 0.307 4.425 4.120 -0.003 0.000 0.268 111 V C 1.567 177.642 176.094 -0.032 0.000 1.168 111 V CA 1.786 64.070 62.300 -0.027 0.000 1.156 111 V CB -0.329 31.483 31.823 -0.018 0.000 0.785 111 V HN 0.979 nan 8.190 nan 0.000 0.487 112 G N 0.269 109.040 108.800 -0.049 0.000 2.205 112 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.261 112 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.261 112 G C -0.204 174.671 174.900 -0.043 0.000 0.980 112 G CA 0.405 45.477 45.100 -0.048 0.000 0.632 112 G HN 0.760 nan 8.290 nan 0.000 0.533 113 I N 0.860 121.407 120.570 -0.038 0.000 2.582 113 I HA 0.721 4.889 4.170 -0.003 0.000 0.292 113 I C 1.347 177.444 176.117 -0.032 0.000 1.066 113 I CA -0.652 60.630 61.300 -0.031 0.000 1.053 113 I CB 1.381 39.370 38.000 -0.020 0.000 1.241 113 I HN 0.152 nan 8.210 nan 0.000 0.421 114 G N 3.413 112.194 108.800 -0.032 0.000 2.421 114 G HA2 -0.149 3.810 3.960 -0.003 0.000 0.217 114 G HA3 -0.149 3.810 3.960 -0.003 0.000 0.217 114 G C 1.185 176.079 174.900 -0.010 0.000 1.143 114 G CA 0.983 46.064 45.100 -0.032 0.000 0.784 114 G HN 0.702 nan 8.290 nan 0.000 0.541 115 S N 1.494 117.192 115.700 -0.004 0.000 2.356 115 S HA 0.210 4.679 4.470 -0.003 0.000 0.223 115 S C 1.732 176.339 174.600 0.012 0.000 1.032 115 S CA 0.593 58.799 58.200 0.009 0.000 1.005 115 S CB -0.787 62.416 63.200 0.006 0.000 0.867 115 S HN 1.254 nan 8.310 nan 0.000 0.449 116 A N 1.857 124.679 122.820 0.004 0.000 2.474 116 A HA -0.093 4.226 4.320 -0.003 0.000 0.258 116 A C 0.409 178.000 177.584 0.012 0.000 1.360 116 A CA 0.753 52.792 52.037 0.004 0.000 1.371 116 A CB -0.235 18.764 19.000 -0.002 0.000 0.945 116 A HN 0.494 nan 8.150 nan 0.000 0.423 117 E N 1.419 121.624 120.200 0.009 0.000 2.171 117 E HA 0.349 4.698 4.350 -0.003 0.000 0.271 117 E C 0.539 177.146 176.600 0.010 0.000 0.916 117 E CA -0.932 55.475 56.400 0.011 0.000 0.774 117 E CB 1.368 31.073 29.700 0.008 0.000 1.128 117 E HN 0.493 nan 8.360 nan 0.000 0.403 118 K N 1.121 121.529 120.400 0.013 0.000 2.397 118 K HA -0.148 4.170 4.320 -0.003 0.000 0.202 118 K C 1.057 177.666 176.600 0.014 0.000 1.043 118 K CA 1.448 57.742 56.287 0.012 0.000 0.934 118 K CB -0.256 32.251 32.500 0.012 0.000 0.743 118 K HN 0.220 nan 8.250 nan 0.000 0.485 119 S N 0.121 115.831 115.700 0.016 0.000 2.622 119 S HA 0.148 4.616 4.470 -0.003 0.000 0.236 119 S C 0.830 175.448 174.600 0.029 0.000 0.956 119 S CA -0.262 57.952 58.200 0.024 0.000 0.971 119 S CB 0.225 63.434 63.200 0.015 0.000 0.782 119 S HN 0.315 nan 8.310 nan 0.000 0.468 120 Q N -0.290 119.525 119.800 0.025 0.000 2.459 120 Q HA 0.160 4.498 4.340 -0.003 0.000 0.260 120 Q C 1.662 177.677 176.000 0.026 0.000 0.828 120 Q CA 0.255 56.072 55.803 0.023 0.000 0.987 120 Q CB 0.043 28.784 28.738 0.006 0.000 1.216 120 Q HN 0.362 nan 8.270 nan 0.000 0.558 121 V N 1.715 121.638 119.914 0.015 0.000 2.223 121 V HA -0.297 3.822 4.120 -0.003 0.000 0.244 121 V C 2.195 178.291 176.094 0.004 0.000 1.045 121 V CA 1.968 64.269 62.300 0.003 0.000 1.000 121 V CB -0.851 30.971 31.823 -0.000 0.000 0.635 121 V HN 0.322 nan 8.190 nan 0.000 0.445 122 Q N -0.243 119.561 119.800 0.008 0.000 1.954 122 Q HA -0.352 3.986 4.340 -0.003 0.000 0.215 122 Q C 2.293 178.280 176.000 -0.022 0.000 1.026 122 Q CA 2.728 58.528 55.803 -0.005 0.000 0.881 122 Q CB -0.469 28.281 28.738 0.019 0.000 0.977 122 Q HN 0.731 nan 8.270 nan 0.000 0.416 123 H N -0.965 118.084 119.070 -0.035 0.000 2.489 123 H HA -0.091 4.463 4.556 -0.003 0.000 0.293 123 H C 1.718 177.025 175.328 -0.035 0.000 1.066 123 H CA 1.489 57.515 56.048 -0.036 0.000 1.305 123 H CB 0.208 29.953 29.762 -0.029 0.000 1.386 123 H HN 0.149 nan 8.280 nan 0.000 0.551 124 M N -1.198 118.442 119.600 0.066 0.000 2.501 124 M HA 0.027 4.505 4.480 -0.003 0.000 0.261 124 M C 1.559 177.850 176.300 -0.015 0.000 1.129 124 M CA 0.565 55.882 55.300 0.028 0.000 1.126 124 M CB 0.418 33.031 32.600 0.022 0.000 1.359 124 M HN 0.076 nan 8.290 nan 0.000 0.471 125 V N 0.229 120.122 119.914 -0.035 0.000 2.453 125 V HA -0.165 3.953 4.120 -0.003 0.000 0.247 125 V C 2.271 178.315 176.094 -0.084 0.000 1.048 125 V CA 1.598 63.868 62.300 -0.051 0.000 1.049 125 V CB -0.583 31.210 31.823 -0.051 0.000 0.672 125 V HN 0.432 nan 8.190 nan 0.000 0.457 126 R N -0.511 119.913 120.500 -0.127 0.000 2.066 126 R HA -0.135 4.203 4.340 -0.003 0.000 0.232 126 R C 2.464 178.686 176.300 -0.130 0.000 1.131 126 R CA 1.776 57.765 56.100 -0.185 0.000 0.955 126 R CB -0.816 29.296 30.300 -0.313 0.000 0.851 126 R HN 0.404 nan 8.270 nan 0.000 0.432 127 T N 0.649 115.155 114.554 -0.080 0.000 2.929 127 T HA -0.057 4.292 4.350 -0.003 0.000 0.271 127 T C 1.423 176.109 174.700 -0.023 0.000 1.085 127 T CA 0.759 62.844 62.100 -0.026 0.000 1.125 127 T CB 0.029 68.917 68.868 0.032 0.000 0.874 127 T HN -0.034 nan 8.240 nan 0.000 0.494 128 L N 0.144 121.349 121.223 -0.030 0.000 2.529 128 L HA 0.471 4.809 4.340 -0.003 0.000 0.223 128 L C 0.886 177.744 176.870 -0.019 0.000 1.113 128 L CA 1.019 55.849 54.840 -0.016 0.000 0.861 128 L CB 0.198 42.251 42.059 -0.010 0.000 1.012 128 L HN 0.274 nan 8.230 nan 0.000 0.461 129 L N -1.187 120.012 121.223 -0.040 0.000 3.366 129 L HA 0.254 4.592 4.340 -0.003 0.000 0.304 129 L C 0.087 176.929 176.870 -0.047 0.000 1.292 129 L CA -0.412 54.412 54.840 -0.026 0.000 1.012 129 L CB 0.138 42.189 42.059 -0.013 0.000 1.414 129 L HN -0.145 nan 8.230 nan 0.000 0.603 130 K N 2.026 122.397 120.400 -0.048 0.000 3.777 130 K HA -0.169 4.149 4.320 -0.003 0.000 0.276 130 K C -0.607 175.945 176.600 -0.081 0.000 0.877 130 K CA 0.698 56.955 56.287 -0.050 0.000 0.724 130 K CB -0.746 31.740 32.500 -0.024 0.000 1.589 130 K HN 0.284 nan 8.250 nan 0.000 0.444 131 L N 1.782 122.928 121.223 -0.128 0.000 2.442 131 L HA 0.348 4.687 4.340 -0.003 0.000 0.261 131 L C -2.203 174.549 176.870 -0.196 0.000 1.000 131 L CA -1.408 53.318 54.840 -0.190 0.000 0.882 131 L CB 1.511 43.400 42.059 -0.284 0.000 1.207 131 L HN -0.090 nan 8.230 nan 0.000 0.443 132 P HA 0.236 nan 4.420 nan 0.000 0.237 132 P C -0.660 176.556 177.300 -0.140 0.000 1.788 132 P CA -0.009 63.015 63.100 -0.127 0.000 1.061 132 P CB 0.437 32.089 31.700 -0.079 0.000 1.967 133 A N 2.641 125.345 122.820 -0.192 0.000 2.294 133 A HA 0.208 4.526 4.320 -0.003 0.000 0.316 133 A C 0.497 178.002 177.584 -0.130 0.000 1.359 133 A CA -0.728 51.192 52.037 -0.196 0.000 0.956 133 A CB -0.372 18.423 19.000 -0.340 0.000 1.155 133 A HN 0.356 nan 8.150 nan 0.000 0.544 134 N N 3.529 122.179 118.700 -0.083 0.000 2.160 134 N HA -0.033 4.706 4.740 -0.003 0.000 0.283 134 N C -2.258 173.225 175.510 -0.045 0.000 1.363 134 N CA -0.269 52.751 53.050 -0.049 0.000 0.848 134 N CB 0.343 38.814 38.487 -0.026 0.000 1.127 134 N HN 0.417 nan 8.380 nan 0.000 0.493 135 P HA -0.038 nan 4.420 nan 0.000 0.266 135 P C -0.494 176.795 177.300 -0.019 0.000 1.195 135 P CA 0.357 63.437 63.100 -0.033 0.000 0.768 135 P CB 0.833 32.517 31.700 -0.025 0.000 0.838 136 Q N 1.260 121.050 119.800 -0.018 0.000 2.765 136 Q HA 0.619 4.958 4.340 -0.003 0.000 0.343 136 Q C -1.177 174.816 176.000 -0.013 0.000 0.744 136 Q CA -1.001 54.797 55.803 -0.009 0.000 0.882 136 Q CB -0.302 28.435 28.738 -0.001 0.000 1.276 136 Q HN 0.326 nan 8.270 nan 0.000 0.508 137 A N 1.085 123.900 122.820 -0.009 0.000 2.584 137 A HA 0.244 4.563 4.320 -0.003 0.000 0.239 137 A C -0.630 176.938 177.584 -0.028 0.000 1.043 137 A CA 0.507 52.536 52.037 -0.012 0.000 0.756 137 A CB -0.662 18.335 19.000 -0.005 0.000 0.963 137 A HN 0.444 nan 8.150 nan 0.000 0.511 138 D N 2.652 123.038 120.400 -0.023 0.000 2.359 138 D HA 0.341 4.979 4.640 -0.003 0.000 0.250 138 D C 0.642 176.916 176.300 -0.042 0.000 1.264 138 D CA 0.765 54.746 54.000 -0.032 0.000 0.911 138 D CB 0.935 41.723 40.800 -0.020 0.000 1.056 138 D HN 0.545 nan 8.370 nan 0.000 0.499 139 A N 1.526 124.306 122.820 -0.068 0.000 2.500 139 A HA 0.430 4.748 4.320 -0.003 0.000 0.267 139 A C 1.698 179.232 177.584 -0.083 0.000 1.290 139 A CA 0.050 52.023 52.037 -0.106 0.000 0.928 139 A CB 0.231 19.125 19.000 -0.176 0.000 1.066 139 A HN 0.511 nan 8.150 nan 0.000 0.516 140 A N 0.138 122.924 122.820 -0.057 0.000 1.930 140 A HA -0.043 4.276 4.320 -0.003 0.000 0.215 140 A C 1.691 179.253 177.584 -0.037 0.000 1.176 140 A CA 1.442 53.451 52.037 -0.046 0.000 0.632 140 A CB -0.276 18.700 19.000 -0.040 0.000 0.819 140 A HN 0.417 nan 8.150 nan 0.000 0.445 141 D N 0.638 121.020 120.400 -0.028 0.000 2.103 141 D HA -0.174 4.465 4.640 -0.003 0.000 0.190 141 D C 2.309 178.594 176.300 -0.025 0.000 0.997 141 D CA 1.806 55.797 54.000 -0.016 0.000 0.833 141 D CB -0.645 40.153 40.800 -0.002 0.000 0.961 141 D HN 0.377 nan 8.370 nan 0.000 0.447 142 A N 1.191 123.988 122.820 -0.038 0.000 1.915 142 A HA -0.220 4.098 4.320 -0.003 0.000 0.220 142 A C 2.490 180.040 177.584 -0.056 0.000 1.198 142 A CA 1.474 53.479 52.037 -0.054 0.000 0.647 142 A CB -1.068 17.887 19.000 -0.074 0.000 0.825 142 A HN 0.265 nan 8.150 nan 0.000 0.456 143 L N -1.345 119.848 121.223 -0.051 0.000 2.191 143 L HA -0.178 4.160 4.340 -0.003 0.000 0.212 143 L C 2.910 179.763 176.870 -0.029 0.000 1.103 143 L CA 0.919 55.740 54.840 -0.032 0.000 0.769 143 L CB -0.373 41.681 42.059 -0.008 0.000 0.908 143 L HN 0.493 nan 8.230 nan 0.000 0.438 144 A N -0.637 122.163 122.820 -0.034 0.000 2.072 144 A HA -0.081 4.238 4.320 -0.003 0.000 0.216 144 A C 2.110 179.663 177.584 -0.051 0.000 1.156 144 A CA 0.722 52.735 52.037 -0.039 0.000 0.701 144 A CB -0.240 18.740 19.000 -0.034 0.000 0.816 144 A HN 0.352 nan 8.150 nan 0.000 0.458 145 I N -0.900 119.647 120.570 -0.040 0.000 2.400 145 I HA 0.057 4.225 4.170 -0.003 0.000 0.248 145 I C 2.489 178.577 176.117 -0.049 0.000 1.109 145 I CA 1.262 62.543 61.300 -0.031 0.000 1.425 145 I CB -0.135 37.878 38.000 0.022 0.000 1.094 145 I HN 0.223 nan 8.210 nan 0.000 0.425 146 A N 1.084 123.881 122.820 -0.038 0.000 1.865 146 A HA -0.216 4.103 4.320 -0.003 0.000 0.217 146 A C 2.311 179.884 177.584 -0.018 0.000 1.191 146 A CA 2.243 54.267 52.037 -0.022 0.000 0.623 146 A CB -1.154 17.820 19.000 -0.043 0.000 0.826 146 A HN 0.511 nan 8.150 nan 0.000 0.444 147 I N -0.554 119.995 120.570 -0.036 0.000 2.069 147 I HA -0.310 3.858 4.170 -0.003 0.000 0.237 147 I C 2.719 178.789 176.117 -0.079 0.000 1.053 147 I CA 2.075 63.355 61.300 -0.034 0.000 1.311 147 I CB -0.799 37.185 38.000 -0.027 0.000 1.030 147 I HN 0.310 nan 8.210 nan 0.000 0.398 148 T N -0.992 113.475 114.554 -0.145 0.000 2.624 148 T HA -0.349 3.999 4.350 -0.003 0.000 0.268 148 T C 1.784 176.175 174.700 -0.516 0.000 1.041 148 T CA 2.192 64.115 62.100 -0.295 0.000 1.159 148 T CB -0.645 68.034 68.868 -0.314 0.000 0.863 148 T HN 0.475 nan 8.240 nan 0.000 0.434 149 H N 0.532 119.230 119.070 -0.619 0.000 2.267 149 H HA -0.163 4.392 4.556 -0.002 0.000 0.291 149 H C 2.258 177.353 175.328 -0.388 0.000 1.094 149 H CA 2.137 57.806 56.048 -0.632 0.000 1.227 149 H CB -0.883 28.752 29.762 -0.213 0.000 1.351 149 H HN 0.428 nan 8.280 nan 0.000 0.483 150 C N -0.336 118.825 119.300 -0.230 0.000 2.419 150 C HA -0.073 4.385 4.460 -0.003 0.000 0.283 150 C C 2.553 177.439 174.990 -0.172 0.000 1.373 150 C CA 1.314 60.231 59.018 -0.169 0.000 1.781 150 C CB -1.420 26.301 27.740 -0.032 0.000 1.886 150 C HN 0.717 nan 8.230 nan 0.000 0.520 151 H N 0.255 119.170 119.070 -0.259 0.000 2.355 151 H HA -0.018 4.537 4.556 -0.003 0.000 0.303 151 H C 1.963 177.162 175.328 -0.215 0.000 1.061 151 H CA 1.307 57.237 56.048 -0.196 0.000 1.368 151 H CB 0.185 29.848 29.762 -0.165 0.000 1.412 151 H HN 0.151 nan 8.280 nan 0.000 0.523 152 V N 0.036 119.886 119.914 -0.107 0.000 3.078 152 V HA -0.137 3.981 4.120 -0.003 0.000 0.265 152 V C 1.712 177.706 176.094 -0.166 0.000 1.122 152 V CA 1.735 63.965 62.300 -0.116 0.000 1.141 152 V CB -0.059 31.673 31.823 -0.151 0.000 0.735 152 V HN 0.391 nan 8.190 nan 0.000 0.498 153 S N -1.058 114.469 115.700 -0.289 0.000 2.502 153 S HA 0.062 4.531 4.470 -0.003 0.000 0.215 153 S C 1.718 176.205 174.600 -0.187 0.000 1.009 153 S CA -0.027 57.996 58.200 -0.296 0.000 0.908 153 S CB 0.189 63.056 63.200 -0.554 0.000 0.801 153 S HN 0.552 nan 8.310 nan 0.000 0.505 154 Q N 0.899 120.597 119.800 -0.170 0.000 2.352 154 Q HA 0.240 4.578 4.340 -0.003 0.000 0.212 154 Q C -0.367 175.561 176.000 -0.120 0.000 0.888 154 Q CA 0.172 55.897 55.803 -0.130 0.000 0.934 154 Q CB -0.313 28.346 28.738 -0.132 0.000 1.093 154 Q HN 0.418 nan 8.270 nan 0.000 0.523 155 N N 1.362 119.991 118.700 -0.118 0.000 2.508 155 N HA 0.285 5.023 4.740 -0.003 0.000 0.253 155 N C -0.575 174.902 175.510 -0.054 0.000 1.145 155 N CA -0.150 52.856 53.050 -0.073 0.000 0.973 155 N CB 0.659 39.134 38.487 -0.020 0.000 1.305 155 N HN 0.187 nan 8.380 nan 0.000 0.506 156 A N 1.940 124.730 122.820 -0.049 0.000 3.042 156 A HA 0.613 4.931 4.320 -0.003 0.000 0.229 156 A C -0.223 177.349 177.584 -0.020 0.000 1.185 156 A CA -0.580 51.436 52.037 -0.036 0.000 0.844 156 A CB 0.685 19.660 19.000 -0.043 0.000 1.403 156 A HN 0.307 nan 8.150 nan 0.000 0.555 157 M N 0.913 120.504 119.600 -0.014 0.000 2.226 157 M HA 0.249 4.727 4.480 -0.003 0.000 0.324 157 M C 0.353 176.651 176.300 -0.003 0.000 1.112 157 M CA 0.385 55.682 55.300 -0.005 0.000 1.176 157 M CB 0.701 33.301 32.600 0.001 0.000 1.430 157 M HN 0.791 nan 8.290 nan 0.000 0.462 158 Q N 0.000 119.800 119.800 0.001 0.000 2.315 158 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 158 Q CA 0.000 55.804 55.803 0.001 0.000 1.022 158 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 158 Q HN 0.000 nan 8.270 nan 0.000 0.481