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 3ia0_1_o DATA FIRST_RESID 3 DATA SEQUENCE KERIIQEFVP GKQVTLAHLI AHPGEELAKK IGVPDAVAIG IMTLTPGETA DATA SEQUENCE MIAGDLALKA ADVHIGFLDR FSGALVIYGS VGAVEEALSQ TVSGLGRLLN DATA SEQUENCE YTLCEMTKSL E 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.603 176.600 0.004 0.000 0.988 3 K CA 0.000 56.289 56.287 0.004 0.000 0.838 3 K CB 0.000 32.502 32.500 0.004 0.000 1.064 4 E N 1.250 121.453 120.200 0.005 0.000 2.272 4 E HA 0.361 4.711 4.350 -0.000 0.000 0.269 4 E C -1.377 175.228 176.600 0.007 0.000 0.877 4 E CA -0.663 55.740 56.400 0.006 0.000 0.755 4 E CB 2.222 31.925 29.700 0.006 0.000 1.192 4 E HN 0.213 nan 8.360 nan 0.000 0.422 5 R N 2.783 123.288 120.500 0.008 0.000 2.295 5 R HA 0.479 4.819 4.340 -0.000 0.000 0.324 5 R C -0.423 175.883 176.300 0.011 0.000 0.968 5 R CA -0.687 55.419 56.100 0.010 0.000 0.837 5 R CB 0.979 31.285 30.300 0.009 0.000 1.133 5 R HN 0.323 nan 8.270 nan 0.000 0.450 6 I N 4.678 125.257 120.570 0.014 0.000 2.509 6 I HA 0.389 4.559 4.170 -0.000 0.000 0.293 6 I C 0.363 176.492 176.117 0.020 0.000 1.020 6 I CA -0.989 60.320 61.300 0.015 0.000 1.088 6 I CB 1.854 39.864 38.000 0.016 0.000 1.267 6 I HN 0.535 nan 8.210 nan 0.000 0.430 7 I N 5.082 125.662 120.570 0.017 0.000 2.428 7 I HA 0.245 4.415 4.170 -0.000 0.000 0.289 7 I C -0.023 176.109 176.117 0.024 0.000 1.019 7 I CA -0.390 60.922 61.300 0.021 0.000 1.351 7 I CB 0.746 38.752 38.000 0.009 0.000 1.412 7 I HN 0.464 nan 8.210 nan 0.000 0.513 8 Q N 6.099 125.926 119.800 0.044 0.000 2.337 8 Q HA 0.306 4.646 4.340 -0.000 0.000 0.264 8 Q C -1.225 174.809 176.000 0.056 0.000 1.007 8 Q CA -0.548 55.289 55.803 0.058 0.000 0.727 8 Q CB 1.968 30.759 28.738 0.089 0.000 1.256 8 Q HN 0.519 nan 8.270 nan 0.000 0.467 9 E N 3.274 123.461 120.200 -0.022 0.000 2.166 9 E HA 0.124 4.473 4.350 -0.000 0.000 0.279 9 E C -0.649 175.897 176.600 -0.090 0.000 1.095 9 E CA -0.191 56.122 56.400 -0.144 0.000 0.888 9 E CB 0.219 29.837 29.700 -0.138 0.000 1.041 9 E HN 0.354 nan 8.360 nan 0.000 0.414 10 F N 1.555 121.504 119.950 -0.002 0.000 2.385 10 F HA 0.549 5.076 4.527 -0.000 0.000 0.336 10 F C -0.053 175.744 175.800 -0.004 0.000 1.100 10 F CA -1.190 56.809 58.000 -0.002 0.000 1.116 10 F CB 0.567 39.568 39.000 0.001 0.000 1.166 10 F HN 0.064 nan 8.300 nan 0.000 0.511 11 V N -0.117 119.912 119.914 0.192 0.000 3.087 11 V HA 0.693 4.813 4.120 -0.000 0.000 0.306 11 V C -2.764 173.391 176.094 0.103 0.000 1.187 11 V CA -2.087 60.282 62.300 0.115 0.000 0.999 11 V CB 1.079 32.918 31.823 0.026 0.000 1.049 11 V HN 0.756 nan 8.190 nan 0.000 0.431 12 P HA 0.516 nan 4.420 nan 0.000 0.271 12 P C 0.354 177.648 177.300 -0.010 0.000 1.216 12 P CA 0.454 63.576 63.100 0.037 0.000 0.776 12 P CB 0.739 32.458 31.700 0.032 0.000 0.881 13 G N 1.616 110.399 108.800 -0.029 0.000 2.580 13 G HA2 0.367 4.327 3.960 -0.000 0.000 0.278 13 G HA3 0.367 4.327 3.960 -0.000 0.000 0.278 13 G C -0.805 173.994 174.900 -0.167 0.000 1.212 13 G CA -0.716 44.336 45.100 -0.080 0.000 0.939 13 G HN 0.416 nan 8.290 nan 0.000 0.513 14 K N 0.609 120.831 120.400 -0.297 0.000 2.389 14 K HA 0.328 4.647 4.320 -0.000 0.000 0.261 14 K C -0.648 175.601 176.600 -0.585 0.000 1.014 14 K CA -0.221 55.650 56.287 -0.694 0.000 0.920 14 K CB 1.529 33.428 32.500 -1.001 0.000 1.149 14 K HN 0.601 nan 8.250 nan 0.000 0.444 15 Q N 1.975 121.607 119.800 -0.280 0.000 2.352 15 Q HA 0.227 4.567 4.340 -0.000 0.000 0.270 15 Q C -1.629 174.493 176.000 0.203 0.000 1.006 15 Q CA -0.702 55.114 55.803 0.021 0.000 0.880 15 Q CB 2.026 30.758 28.738 -0.010 0.000 1.392 15 Q HN 0.304 nan 8.270 nan 0.000 0.401 16 V N 4.009 124.058 119.914 0.225 0.000 2.353 16 V HA 0.190 4.310 4.120 -0.000 0.000 0.264 16 V C 0.680 176.827 176.094 0.089 0.000 1.049 16 V CA 0.020 62.407 62.300 0.146 0.000 0.896 16 V CB 0.787 32.676 31.823 0.110 0.000 1.025 16 V HN 0.996 nan 8.190 nan 0.000 0.475 17 T N 5.381 119.979 114.554 0.072 0.000 2.937 17 T HA 0.194 4.544 4.350 -0.000 0.000 0.260 17 T C 0.244 174.973 174.700 0.049 0.000 1.051 17 T CA 0.950 63.081 62.100 0.052 0.000 1.141 17 T CB -0.071 68.823 68.868 0.044 0.000 0.879 17 T HN 0.554 nan 8.240 nan 0.000 0.459 18 L N -1.905 119.349 121.223 0.052 0.000 2.518 18 L HA 0.917 5.257 4.340 -0.000 0.000 0.257 18 L C -1.532 175.376 176.870 0.063 0.000 0.980 18 L CA -1.810 53.065 54.840 0.059 0.000 0.837 18 L CB 1.687 43.779 42.059 0.054 0.000 1.410 18 L HN -0.149 nan 8.230 nan 0.000 0.410 19 A N 0.627 123.492 122.820 0.075 0.000 2.651 19 A HA 0.686 5.006 4.320 -0.000 0.000 0.290 19 A C -1.561 176.075 177.584 0.086 0.000 1.185 19 A CA -0.204 51.869 52.037 0.060 0.000 0.746 19 A CB 0.002 19.017 19.000 0.024 0.000 1.213 19 A HN 0.962 nan 8.150 nan 0.000 0.429 20 H N 2.078 121.145 119.070 -0.005 0.000 2.538 20 H HA 0.638 5.194 4.556 -0.000 0.000 0.353 20 H C -0.873 174.449 175.328 -0.010 0.000 1.109 20 H CA -0.617 55.429 56.048 -0.003 0.000 1.192 20 H CB 1.369 31.134 29.762 0.004 0.000 1.555 20 H HN 0.583 nan 8.280 nan 0.000 0.518 21 L N 6.917 127.918 121.223 -0.370 0.000 2.295 21 L HA 0.469 4.809 4.340 -0.000 0.000 0.285 21 L C -1.200 175.559 176.870 -0.185 0.000 1.035 21 L CA -0.554 54.163 54.840 -0.206 0.000 0.806 21 L CB 0.615 42.565 42.059 -0.182 0.000 1.214 21 L HN 0.789 nan 8.230 nan 0.000 0.426 22 I N 5.479 126.033 120.570 -0.026 0.000 2.495 22 I HA 0.308 4.478 4.170 -0.000 0.000 0.277 22 I C 0.191 176.274 176.117 -0.056 0.000 1.045 22 I CA -0.439 60.871 61.300 0.017 0.000 1.135 22 I CB 1.682 39.748 38.000 0.109 0.000 1.241 22 I HN 0.722 nan 8.210 nan 0.000 0.469 23 A N 4.078 126.817 122.820 -0.135 0.000 2.363 23 A HA 0.488 4.808 4.320 -0.000 0.000 0.270 23 A C 0.105 177.480 177.584 -0.348 0.000 1.121 23 A CA 0.017 51.826 52.037 -0.380 0.000 0.800 23 A CB -0.290 18.385 19.000 -0.542 0.000 1.052 23 A HN 0.941 nan 8.150 nan 0.000 0.493 24 H N -0.092 118.991 119.070 0.021 0.000 2.847 24 H HA -0.116 4.440 4.556 -0.000 0.000 0.336 24 H C -2.246 173.096 175.328 0.024 0.000 1.221 24 H CA 0.278 56.337 56.048 0.018 0.000 1.162 24 H CB -1.530 28.241 29.762 0.015 0.000 1.566 24 H HN 0.604 nan 8.280 nan 0.000 0.430 25 P HA 0.068 nan 4.420 nan 0.000 0.220 25 P C 1.064 178.400 177.300 0.060 0.000 1.152 25 P CA 1.634 64.772 63.100 0.063 0.000 0.812 25 P CB 0.597 32.322 31.700 0.041 0.000 0.792 26 G N 0.161 108.997 108.800 0.060 0.000 2.692 26 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.686 26 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.686 26 G C 0.492 175.408 174.900 0.026 0.000 1.243 26 G CA -0.060 45.066 45.100 0.043 0.000 0.782 26 G HN 0.211 nan 8.290 nan 0.000 0.625 27 E N -0.124 120.087 120.200 0.018 0.000 2.110 27 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 27 E C 2.019 178.624 176.600 0.007 0.000 0.988 27 E CA 1.632 58.037 56.400 0.007 0.000 0.804 27 E CB -0.007 29.695 29.700 0.003 0.000 0.745 27 E HN 0.678 nan 8.360 nan 0.000 0.458 28 E N 0.219 120.426 120.200 0.011 0.000 2.031 28 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 28 E C 2.245 178.853 176.600 0.014 0.000 0.994 28 E CA 1.163 57.569 56.400 0.010 0.000 0.800 28 E CB -0.181 29.526 29.700 0.010 0.000 0.752 28 E HN 0.265 nan 8.360 nan 0.000 0.447 29 L N 0.952 122.187 121.223 0.020 0.000 2.046 29 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 29 L C 2.334 179.222 176.870 0.029 0.000 1.077 29 L CA 2.260 57.115 54.840 0.027 0.000 0.747 29 L CB -0.835 41.243 42.059 0.033 0.000 0.896 29 L HN 0.257 nan 8.230 nan 0.000 0.432 30 A N -0.729 122.104 122.820 0.022 0.000 1.908 30 A HA -0.302 4.018 4.320 -0.000 0.000 0.218 30 A C 2.467 180.057 177.584 0.011 0.000 1.181 30 A CA 2.188 54.232 52.037 0.012 0.000 0.627 30 A CB -0.642 18.353 19.000 -0.008 0.000 0.818 30 A HN 0.501 nan 8.150 nan 0.000 0.445 31 K N -0.611 119.792 120.400 0.005 0.000 2.026 31 K HA -0.159 4.161 4.320 -0.000 0.000 0.208 31 K C 2.051 178.656 176.600 0.008 0.000 1.048 31 K CA 1.415 57.703 56.287 0.002 0.000 0.929 31 K CB -0.082 32.417 32.500 -0.001 0.000 0.713 31 K HN 0.199 nan 8.250 nan 0.000 0.439 32 K N 0.740 121.148 120.400 0.013 0.000 2.032 32 K HA -0.142 4.177 4.320 -0.000 0.000 0.209 32 K C 2.073 178.687 176.600 0.024 0.000 1.048 32 K CA 1.406 57.700 56.287 0.013 0.000 0.927 32 K CB -0.360 32.150 32.500 0.016 0.000 0.712 32 K HN 0.291 nan 8.250 nan 0.000 0.441 33 I N -0.083 120.521 120.570 0.056 0.000 2.546 33 I HA -0.124 4.046 4.170 -0.000 0.000 0.255 33 I C 0.903 177.108 176.117 0.147 0.000 1.163 33 I CA 0.912 62.284 61.300 0.120 0.000 1.457 33 I CB -0.207 37.884 38.000 0.152 0.000 1.092 33 I HN 0.387 nan 8.210 nan 0.000 0.434 34 G N 1.779 110.629 108.800 0.082 0.000 2.203 34 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.231 34 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.231 34 G C -0.018 174.939 174.900 0.096 0.000 1.058 34 G CA 0.138 45.282 45.100 0.073 0.000 0.781 34 G HN 0.357 nan 8.290 nan 0.000 0.496 35 V N -3.755 116.176 119.914 0.028 0.000 3.102 35 V HA 0.971 5.091 4.120 -0.000 0.000 0.312 35 V C -2.214 173.768 176.094 -0.187 0.000 1.135 35 V CA -2.819 59.424 62.300 -0.096 0.000 1.022 35 V CB 1.730 33.506 31.823 -0.078 0.000 1.056 35 V HN 0.079 nan 8.190 nan 0.000 0.436 36 P HA 0.283 nan 4.420 nan 0.000 0.269 36 P C -0.886 176.303 177.300 -0.186 0.000 1.215 36 P CA 0.218 63.142 63.100 -0.293 0.000 0.780 36 P CB 0.334 31.765 31.700 -0.448 0.000 0.898 37 D N 1.066 121.403 120.400 -0.106 0.000 2.383 37 D HA 0.417 5.057 4.640 -0.000 0.000 0.248 37 D C 0.404 176.679 176.300 -0.042 0.000 1.170 37 D CA 0.611 54.578 54.000 -0.055 0.000 0.977 37 D CB 0.251 41.033 40.800 -0.030 0.000 1.120 37 D HN 0.466 nan 8.370 nan 0.000 0.481 38 A N -0.332 122.483 122.820 -0.008 0.000 2.887 38 A HA -0.079 4.241 4.320 -0.000 0.000 0.257 38 A C 0.213 177.805 177.584 0.013 0.000 1.372 38 A CA 1.110 53.155 52.037 0.014 0.000 0.879 38 A CB -2.459 16.546 19.000 0.009 0.000 1.082 38 A HN 1.097 nan 8.150 nan 0.000 0.703 39 V N -4.377 115.537 119.914 0.001 0.000 2.823 39 V HA 0.988 5.108 4.120 -0.000 0.000 0.312 39 V C 0.491 176.588 176.094 0.006 0.000 1.072 39 V CA -0.614 61.701 62.300 0.025 0.000 0.937 39 V CB 1.405 33.275 31.823 0.078 0.000 1.013 39 V HN 1.954 nan 8.190 nan 0.000 0.430 40 A N 3.695 126.509 122.820 -0.010 0.000 2.366 40 A HA 0.796 5.116 4.320 -0.000 0.000 0.250 40 A C -0.188 177.412 177.584 0.028 0.000 1.099 40 A CA -0.323 51.687 52.037 -0.045 0.000 0.794 40 A CB 0.168 19.119 19.000 -0.082 0.000 1.056 40 A HN 0.992 nan 8.150 nan 0.000 0.499 41 I N -0.397 120.180 120.570 0.011 0.000 2.656 41 I HA 0.487 4.657 4.170 -0.000 0.000 0.292 41 I C 0.305 176.434 176.117 0.021 0.000 1.144 41 I CA -0.440 60.886 61.300 0.043 0.000 1.038 41 I CB 2.444 40.475 38.000 0.052 0.000 1.244 41 I HN 0.758 nan 8.210 nan 0.000 0.420 42 G N 6.778 115.583 108.800 0.009 0.000 2.416 42 G HA2 0.772 4.732 3.960 -0.000 0.000 0.324 42 G HA3 0.772 4.732 3.960 -0.000 0.000 0.324 42 G C -1.042 173.851 174.900 -0.011 0.000 1.194 42 G CA -0.355 44.740 45.100 -0.007 0.000 0.922 42 G HN 0.437 nan 8.290 nan 0.000 0.467 43 I N 2.037 122.624 120.570 0.029 0.000 2.466 43 I HA 0.428 4.598 4.170 -0.000 0.000 0.289 43 I C -0.236 175.901 176.117 0.034 0.000 1.026 43 I CA -0.469 60.847 61.300 0.025 0.000 1.078 43 I CB 2.149 40.189 38.000 0.067 0.000 1.249 43 I HN 0.185 nan 8.210 nan 0.000 0.429 44 M N 5.017 124.622 119.600 0.009 0.000 2.393 44 M HA 0.408 4.888 4.480 -0.000 0.000 0.299 44 M C -0.434 175.888 176.300 0.036 0.000 1.103 44 M CA -0.673 54.640 55.300 0.021 0.000 0.910 44 M CB 2.590 35.190 32.600 -0.000 0.000 1.659 44 M HN 0.562 nan 8.290 nan 0.000 0.445 45 T N 2.133 116.717 114.554 0.049 0.000 2.794 45 T HA 0.842 5.192 4.350 -0.000 0.000 0.280 45 T C -0.885 173.856 174.700 0.069 0.000 0.987 45 T CA -0.641 61.495 62.100 0.060 0.000 0.993 45 T CB 0.799 69.701 68.868 0.056 0.000 0.939 45 T HN 0.625 nan 8.240 nan 0.000 0.449 46 L N 2.600 123.871 121.223 0.080 0.000 2.401 46 L HA 0.692 5.032 4.340 -0.000 0.000 0.266 46 L C -0.261 176.676 176.870 0.112 0.000 0.991 46 L CA -0.922 53.985 54.840 0.112 0.000 0.818 46 L CB 2.862 44.981 42.059 0.100 0.000 1.321 46 L HN 0.727 nan 8.230 nan 0.000 0.413 47 T N 1.955 116.589 114.554 0.134 0.000 2.881 47 T HA 0.483 4.833 4.350 -0.000 0.000 0.290 47 T C -2.705 172.035 174.700 0.067 0.000 1.000 47 T CA -1.198 60.948 62.100 0.077 0.000 0.978 47 T CB 2.294 71.180 68.868 0.029 0.000 0.997 47 T HN 0.286 nan 8.240 nan 0.000 0.443 48 P HA 0.219 nan 4.420 nan 0.000 0.275 48 P C 1.169 178.511 177.300 0.069 0.000 1.266 48 P CA -0.300 62.834 63.100 0.057 0.000 0.793 48 P CB 0.478 32.204 31.700 0.044 0.000 1.074 49 G N 0.304 109.133 108.800 0.049 0.000 2.450 49 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.220 49 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.220 49 G C 1.126 176.023 174.900 -0.004 0.000 1.130 49 G CA 0.670 45.790 45.100 0.033 0.000 0.760 49 G HN 0.459 nan 8.290 nan 0.000 0.557 50 E N 0.238 120.431 120.200 -0.011 0.000 2.409 50 E HA 0.012 4.361 4.350 -0.000 0.000 0.198 50 E C 2.551 179.150 176.600 -0.002 0.000 1.024 50 E CA 0.808 57.188 56.400 -0.033 0.000 0.861 50 E CB -0.292 29.392 29.700 -0.026 0.000 0.788 50 E HN 0.319 nan 8.360 nan 0.000 0.521 51 T N 0.067 114.646 114.554 0.043 0.000 2.929 51 T HA -0.125 4.225 4.350 -0.000 0.000 0.271 51 T C 1.879 176.573 174.700 -0.010 0.000 1.085 51 T CA 0.939 63.066 62.100 0.045 0.000 1.125 51 T CB -0.164 68.787 68.868 0.140 0.000 0.874 51 T HN 0.297 nan 8.240 nan 0.000 0.494 52 A N 1.558 124.376 122.820 -0.004 0.000 1.972 52 A HA -0.046 4.274 4.320 -0.000 0.000 0.219 52 A C 2.248 179.813 177.584 -0.032 0.000 1.169 52 A CA 1.311 53.340 52.037 -0.014 0.000 0.635 52 A CB -0.614 18.390 19.000 0.008 0.000 0.810 52 A HN 0.509 nan 8.150 nan 0.000 0.446 53 M N -0.709 118.869 119.600 -0.038 0.000 2.200 53 M HA 0.001 4.481 4.480 -0.000 0.000 0.265 53 M C 1.971 178.241 176.300 -0.049 0.000 1.066 53 M CA 1.301 56.576 55.300 -0.042 0.000 1.127 53 M CB -0.495 32.079 32.600 -0.044 0.000 1.379 53 M HN 0.349 nan 8.290 nan 0.000 0.420 54 I N 0.468 121.006 120.570 -0.054 0.000 2.202 54 I HA -0.217 3.953 4.170 -0.000 0.000 0.242 54 I C 2.814 178.878 176.117 -0.089 0.000 1.091 54 I CA 1.233 62.490 61.300 -0.071 0.000 1.368 54 I CB -0.727 37.224 38.000 -0.082 0.000 1.058 54 I HN 0.251 nan 8.210 nan 0.000 0.410 55 A N 1.212 123.974 122.820 -0.096 0.000 1.902 55 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 55 A C 2.454 179.988 177.584 -0.084 0.000 1.181 55 A CA 1.884 53.862 52.037 -0.099 0.000 0.623 55 A CB -1.474 17.472 19.000 -0.091 0.000 0.818 55 A HN 0.469 nan 8.150 nan 0.000 0.443 56 G N -0.029 108.728 108.800 -0.073 0.000 2.476 56 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.218 56 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.218 56 G C 1.317 176.169 174.900 -0.079 0.000 1.164 56 G CA 1.572 46.628 45.100 -0.073 0.000 0.768 56 G HN 0.570 nan 8.290 nan 0.000 0.560 57 D N 0.336 120.693 120.400 -0.072 0.000 2.092 57 D HA -0.105 4.535 4.640 -0.000 0.000 0.193 57 D C 2.632 178.888 176.300 -0.075 0.000 0.994 57 D CA 0.903 54.861 54.000 -0.070 0.000 0.828 57 D CB -0.366 40.398 40.800 -0.061 0.000 0.963 57 D HN 0.304 nan 8.370 nan 0.000 0.450 58 L N 0.095 121.271 121.223 -0.078 0.000 1.989 58 L HA -0.191 4.149 4.340 -0.000 0.000 0.211 58 L C 2.698 179.522 176.870 -0.077 0.000 1.071 58 L CA 1.434 56.228 54.840 -0.077 0.000 0.749 58 L CB -0.816 41.192 42.059 -0.086 0.000 0.890 58 L HN 0.105 nan 8.230 nan 0.000 0.431 59 A N 0.095 122.865 122.820 -0.083 0.000 1.902 59 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 59 A C 2.266 179.793 177.584 -0.095 0.000 1.181 59 A CA 1.446 53.431 52.037 -0.086 0.000 0.623 59 A CB -0.755 18.190 19.000 -0.092 0.000 0.818 59 A HN 0.369 nan 8.150 nan 0.000 0.443 60 L N -0.950 120.208 121.223 -0.107 0.000 2.079 60 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 60 L C 2.422 179.232 176.870 -0.100 0.000 1.081 60 L CA 1.742 56.506 54.840 -0.126 0.000 0.752 60 L CB -0.359 41.618 42.059 -0.136 0.000 0.896 60 L HN 0.382 nan 8.230 nan 0.000 0.433 61 K N -0.622 119.730 120.400 -0.081 0.000 2.365 61 K HA 0.049 4.368 4.320 -0.000 0.000 0.197 61 K C 2.020 178.586 176.600 -0.056 0.000 1.042 61 K CA 0.714 56.963 56.287 -0.065 0.000 0.987 61 K CB 0.116 32.581 32.500 -0.057 0.000 0.779 61 K HN 0.240 nan 8.250 nan 0.000 0.484 62 A N 1.168 123.952 122.820 -0.060 0.000 1.935 62 A HA 0.309 4.629 4.320 -0.000 0.000 0.214 62 A C 0.947 178.503 177.584 -0.046 0.000 1.178 62 A CA 1.007 53.013 52.037 -0.051 0.000 0.640 62 A CB 0.164 19.132 19.000 -0.053 0.000 0.825 62 A HN 0.249 nan 8.150 nan 0.000 0.447 63 A N -1.166 121.623 122.820 -0.052 0.000 2.515 63 A HA 0.530 4.850 4.320 -0.000 0.000 0.299 63 A C -1.704 175.853 177.584 -0.046 0.000 1.179 63 A CA -0.212 51.799 52.037 -0.043 0.000 0.656 63 A CB 0.179 19.154 19.000 -0.042 0.000 1.306 63 A HN -0.046 nan 8.150 nan 0.000 0.459 64 D N 1.064 121.447 120.400 -0.027 0.000 2.558 64 D HA 0.418 5.058 4.640 -0.000 0.000 0.221 64 D C -0.011 176.292 176.300 0.005 0.000 1.143 64 D CA 0.379 54.375 54.000 -0.006 0.000 1.010 64 D CB -0.387 40.422 40.800 0.014 0.000 1.068 64 D HN 0.728 nan 8.370 nan 0.000 0.511 65 V N -0.308 119.583 119.914 -0.038 0.000 3.158 65 V HA 0.669 4.789 4.120 -0.000 0.000 0.315 65 V C -0.255 175.760 176.094 -0.132 0.000 1.148 65 V CA -0.804 61.447 62.300 -0.082 0.000 1.042 65 V CB 2.241 33.989 31.823 -0.125 0.000 1.101 65 V HN 0.324 nan 8.190 nan 0.000 0.448 66 H N -0.019 118.717 119.070 -0.557 0.000 2.895 66 H HA 0.554 5.110 4.556 -0.000 0.000 0.373 66 H C -1.155 173.844 175.328 -0.548 0.000 1.174 66 H CA -0.721 54.968 56.048 -0.599 0.000 1.144 66 H CB 2.574 31.847 29.762 -0.815 0.000 1.793 66 H HN 0.591 nan 8.280 nan 0.000 0.551 67 I N 2.205 122.679 120.570 -0.159 0.000 2.363 67 I HA 0.008 4.177 4.170 -0.000 0.000 0.292 67 I C 1.518 177.730 176.117 0.159 0.000 1.075 67 I CA 0.172 61.447 61.300 -0.043 0.000 1.333 67 I CB 1.022 39.006 38.000 -0.027 0.000 1.415 67 I HN 0.804 nan 8.210 nan 0.000 0.502 68 G N 7.475 116.403 108.800 0.212 0.000 2.414 68 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.215 68 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.215 68 G C 0.294 175.362 174.900 0.279 0.000 1.188 68 G CA 0.726 46.011 45.100 0.308 0.000 0.783 68 G HN 0.656 nan 8.290 nan 0.000 0.537 69 F N -3.025 116.999 119.950 0.123 0.000 2.719 69 F HA 0.706 5.233 4.527 -0.000 0.000 0.309 69 F C -1.586 174.254 175.800 0.067 0.000 1.138 69 F CA -1.599 56.453 58.000 0.087 0.000 0.943 69 F CB 1.462 40.509 39.000 0.078 0.000 1.304 69 F HN 0.032 nan 8.300 nan 0.000 0.445 70 L N 2.196 123.608 121.223 0.314 0.000 2.406 70 L HA 0.502 4.842 4.340 -0.000 0.000 0.272 70 L C -1.709 175.313 176.870 0.253 0.000 0.980 70 L CA -0.390 54.561 54.840 0.184 0.000 0.831 70 L CB 1.525 43.632 42.059 0.080 0.000 1.253 70 L HN 0.803 nan 8.230 nan 0.000 0.406 71 D N 4.379 124.930 120.400 0.253 0.000 2.464 71 D HA 0.190 4.830 4.640 -0.000 0.000 0.243 71 D C 0.890 177.258 176.300 0.113 0.000 1.104 71 D CA -0.473 53.677 54.000 0.250 0.000 0.883 71 D CB 1.103 42.092 40.800 0.316 0.000 1.050 71 D HN 0.642 nan 8.370 nan 0.000 0.524 72 R N 2.175 122.626 120.500 -0.081 0.000 2.323 72 R HA 0.042 4.382 4.340 -0.000 0.000 0.198 72 R C 0.363 176.442 176.300 -0.368 0.000 0.988 72 R CA 0.631 56.569 56.100 -0.269 0.000 1.041 72 R CB -0.218 29.838 30.300 -0.406 0.000 0.926 72 R HN 0.218 nan 8.270 nan 0.000 0.476 73 F N 0.904 120.883 119.950 0.048 0.000 2.298 73 F HA 0.080 4.607 4.527 -0.000 0.000 0.282 73 F C 2.715 178.538 175.800 0.039 0.000 1.045 73 F CA 0.855 58.878 58.000 0.037 0.000 1.280 73 F CB -0.390 38.626 39.000 0.026 0.000 1.114 73 F HN 0.086 nan 8.300 nan 0.000 0.546 74 S N -0.374 115.482 115.700 0.261 0.000 2.461 74 S HA 0.258 4.728 4.470 -0.000 0.000 0.228 74 S C 1.792 176.465 174.600 0.121 0.000 1.005 74 S CA 0.621 58.916 58.200 0.159 0.000 0.942 74 S CB -0.266 63.020 63.200 0.145 0.000 0.776 74 S HN 0.705 nan 8.310 nan 0.000 0.514 75 G N 0.817 109.687 108.800 0.115 0.000 2.132 75 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.234 75 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.234 75 G C 0.146 175.102 174.900 0.094 0.000 0.989 75 G CA -0.066 45.085 45.100 0.086 0.000 0.676 75 G HN 1.219 nan 8.290 nan 0.000 0.522 76 A N -0.546 122.355 122.820 0.136 0.000 2.340 76 A HA 0.864 5.184 4.320 -0.000 0.000 0.268 76 A C -0.175 177.469 177.584 0.100 0.000 1.100 76 A CA 0.264 52.391 52.037 0.150 0.000 0.803 76 A CB 1.283 20.446 19.000 0.271 0.000 1.043 76 A HN 1.678 nan 8.150 nan 0.000 0.488 77 L N 2.530 123.746 121.223 -0.011 0.000 2.516 77 L HA 0.619 4.959 4.340 -0.000 0.000 0.267 77 L C -1.441 175.267 176.870 -0.270 0.000 0.957 77 L CA -0.173 54.590 54.840 -0.129 0.000 0.860 77 L CB 2.107 44.121 42.059 -0.074 0.000 1.265 77 L HN 0.412 nan 8.230 nan 0.000 0.403 78 V N 6.264 125.849 119.914 -0.548 0.000 2.409 78 V HA 0.567 4.687 4.120 -0.000 0.000 0.291 78 V C 0.140 176.077 176.094 -0.262 0.000 1.020 78 V CA -0.419 61.592 62.300 -0.482 0.000 0.848 78 V CB 1.549 32.870 31.823 -0.837 0.000 0.990 78 V HN 0.760 nan 8.190 nan 0.000 0.430 79 I N 3.292 123.789 120.570 -0.123 0.000 2.982 79 I HA 0.912 5.082 4.170 -0.000 0.000 0.312 79 I C -0.830 175.313 176.117 0.043 0.000 1.041 79 I CA -0.920 60.331 61.300 -0.082 0.000 1.053 79 I CB 2.263 40.189 38.000 -0.124 0.000 1.248 79 I HN 0.685 nan 8.210 nan 0.000 0.471 80 Y N 0.828 121.119 120.300 -0.016 0.000 2.655 80 Y HA 0.979 5.529 4.550 -0.000 0.000 0.336 80 Y C -0.237 175.664 175.900 0.003 0.000 1.154 80 Y CA -0.416 57.675 58.100 -0.014 0.000 1.055 80 Y CB 1.160 39.612 38.460 -0.013 0.000 1.295 80 Y HN 1.119 nan 8.280 nan 0.000 0.465 81 G N 0.299 109.202 108.800 0.172 0.000 2.339 81 G HA2 0.393 4.353 3.960 -0.000 0.000 0.275 81 G HA3 0.393 4.353 3.960 -0.000 0.000 0.275 81 G C -1.134 173.793 174.900 0.045 0.000 1.323 81 G CA -0.560 44.582 45.100 0.071 0.000 0.927 81 G HN 1.407 nan 8.290 nan 0.000 0.486 82 S N -0.641 115.068 115.700 0.014 0.000 2.576 82 S HA 0.347 4.817 4.470 -0.000 0.000 0.272 82 S C 1.648 176.235 174.600 -0.022 0.000 1.352 82 S CA 0.318 58.517 58.200 -0.002 0.000 1.021 82 S CB 1.442 64.642 63.200 -0.001 0.000 0.887 82 S HN 1.479 nan 8.310 nan 0.000 0.542 83 V N 2.980 122.869 119.914 -0.042 0.000 2.392 83 V HA -0.113 4.007 4.120 -0.000 0.000 0.249 83 V C 2.706 178.774 176.094 -0.043 0.000 1.059 83 V CA 2.391 64.653 62.300 -0.062 0.000 1.051 83 V CB -1.807 29.970 31.823 -0.078 0.000 0.658 83 V HN 1.064 nan 8.190 nan 0.000 0.455 84 G N -0.692 108.091 108.800 -0.028 0.000 2.402 84 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.216 84 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.216 84 G C 1.764 176.648 174.900 -0.027 0.000 1.162 84 G CA 0.949 46.035 45.100 -0.024 0.000 0.777 84 G HN 0.603 nan 8.290 nan 0.000 0.539 85 A N 0.206 123.011 122.820 -0.025 0.000 1.873 85 A HA 0.093 4.413 4.320 -0.000 0.000 0.215 85 A C 2.591 180.152 177.584 -0.039 0.000 1.186 85 A CA 1.782 53.802 52.037 -0.028 0.000 0.616 85 A CB -0.696 18.291 19.000 -0.022 0.000 0.823 85 A HN 0.239 nan 8.150 nan 0.000 0.442 86 V N 0.121 120.012 119.914 -0.039 0.000 2.343 86 V HA -0.270 3.850 4.120 -0.000 0.000 0.247 86 V C 2.525 178.590 176.094 -0.049 0.000 1.051 86 V CA 2.330 64.602 62.300 -0.045 0.000 1.036 86 V CB -0.688 31.112 31.823 -0.038 0.000 0.654 86 V HN 0.769 nan 8.190 nan 0.000 0.451 87 E N 0.041 120.212 120.200 -0.048 0.000 2.077 87 E HA -0.293 4.057 4.350 -0.000 0.000 0.193 87 E C 2.188 178.762 176.600 -0.043 0.000 0.989 87 E CA 1.587 57.957 56.400 -0.050 0.000 0.800 87 E CB 0.034 29.705 29.700 -0.048 0.000 0.746 87 E HN 0.682 nan 8.360 nan 0.000 0.452 88 E N 0.537 120.713 120.200 -0.039 0.000 2.046 88 E HA -0.116 4.234 4.350 -0.000 0.000 0.190 88 E C 1.804 178.379 176.600 -0.042 0.000 0.982 88 E CA 1.480 57.858 56.400 -0.037 0.000 0.800 88 E CB -0.372 29.308 29.700 -0.032 0.000 0.756 88 E HN 0.291 nan 8.360 nan 0.000 0.449 89 A N 0.976 123.768 122.820 -0.048 0.000 1.892 89 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 89 A C 2.362 179.913 177.584 -0.055 0.000 1.188 89 A CA 1.794 53.797 52.037 -0.056 0.000 0.631 89 A CB -0.971 17.989 19.000 -0.066 0.000 0.822 89 A HN 0.370 nan 8.150 nan 0.000 0.447 90 L N -0.530 120.663 121.223 -0.050 0.000 1.994 90 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 90 L C 3.036 179.882 176.870 -0.040 0.000 1.071 90 L CA 1.747 56.560 54.840 -0.045 0.000 0.745 90 L CB -0.624 41.409 42.059 -0.042 0.000 0.892 90 L HN 0.594 nan 8.230 nan 0.000 0.431 91 S N -0.737 114.941 115.700 -0.038 0.000 2.365 91 S HA -0.262 4.207 4.470 -0.000 0.000 0.225 91 S C 2.046 176.625 174.600 -0.034 0.000 1.039 91 S CA 1.449 59.630 58.200 -0.032 0.000 1.033 91 S CB -0.184 62.998 63.200 -0.030 0.000 0.887 91 S HN 0.377 nan 8.310 nan 0.000 0.447 92 Q N 0.448 120.224 119.800 -0.039 0.000 2.084 92 Q HA -0.051 4.289 4.340 -0.000 0.000 0.202 92 Q C 2.496 178.465 176.000 -0.051 0.000 0.978 92 Q CA 1.999 57.777 55.803 -0.042 0.000 0.844 92 Q CB -1.421 27.291 28.738 -0.044 0.000 0.898 92 Q HN 0.666 nan 8.270 nan 0.000 0.426 93 T N 1.000 115.519 114.554 -0.058 0.000 2.821 93 T HA -0.069 4.281 4.350 -0.000 0.000 0.267 93 T C 2.120 176.772 174.700 -0.080 0.000 1.046 93 T CA 1.188 63.243 62.100 -0.074 0.000 1.139 93 T CB -0.179 68.643 68.868 -0.076 0.000 0.871 93 T HN 0.026 nan 8.240 nan 0.000 0.454 94 V N 2.419 122.299 119.914 -0.057 0.000 2.261 94 V HA -0.189 3.930 4.120 -0.000 0.000 0.246 94 V C 2.822 178.891 176.094 -0.043 0.000 1.047 94 V CA 2.092 64.365 62.300 -0.045 0.000 1.015 94 V CB -1.071 30.740 31.823 -0.019 0.000 0.642 94 V HN 0.622 nan 8.190 nan 0.000 0.446 95 S N 1.072 116.751 115.700 -0.035 0.000 2.382 95 S HA -0.117 4.353 4.470 -0.000 0.000 0.228 95 S C 2.116 176.693 174.600 -0.038 0.000 1.027 95 S CA 1.348 59.532 58.200 -0.027 0.000 0.991 95 S CB -1.096 62.091 63.200 -0.022 0.000 0.823 95 S HN 0.572 nan 8.310 nan 0.000 0.469 96 G N 1.915 110.681 108.800 -0.057 0.000 2.422 96 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.218 96 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.218 96 G C 1.425 176.266 174.900 -0.098 0.000 1.146 96 G CA 0.858 45.917 45.100 -0.069 0.000 0.769 96 G HN 0.500 nan 8.290 nan 0.000 0.547 97 L N 0.554 121.688 121.223 -0.148 0.000 2.072 97 L HA 0.070 4.410 4.340 -0.000 0.000 0.205 97 L C 3.154 179.957 176.870 -0.112 0.000 1.079 97 L CA 0.987 55.664 54.840 -0.272 0.000 0.752 97 L CB -0.598 41.175 42.059 -0.478 0.000 0.906 97 L HN 0.310 nan 8.230 nan 0.000 0.436 98 G N -0.571 108.218 108.800 -0.017 0.000 2.422 98 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.218 98 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.218 98 G C 1.752 176.677 174.900 0.041 0.000 1.140 98 G CA 0.466 45.603 45.100 0.061 0.000 0.775 98 G HN 0.224 nan 8.290 nan 0.000 0.545 99 R N -0.301 120.203 120.500 0.006 0.000 2.051 99 R HA 0.196 4.536 4.340 -0.000 0.000 0.225 99 R C 2.541 178.846 176.300 0.007 0.000 1.155 99 R CA 0.652 56.754 56.100 0.004 0.000 0.945 99 R CB -0.361 29.932 30.300 -0.011 0.000 0.840 99 R HN 0.327 nan 8.270 nan 0.000 0.432 100 L N 0.379 121.596 121.223 -0.011 0.000 2.093 100 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 100 L C 1.607 178.492 176.870 0.025 0.000 1.085 100 L CA 1.073 55.909 54.840 -0.007 0.000 0.755 100 L CB 0.002 42.041 42.059 -0.033 0.000 0.904 100 L HN 0.277 nan 8.230 nan 0.000 0.435 101 L N -1.699 119.558 121.223 0.055 0.000 3.086 101 L HA 0.203 4.543 4.340 -0.000 0.000 0.274 101 L C 0.309 177.325 176.870 0.244 0.000 1.184 101 L CA -0.183 54.755 54.840 0.164 0.000 1.002 101 L CB 0.234 42.428 42.059 0.225 0.000 1.383 101 L HN 0.160 nan 8.230 nan 0.000 0.582 102 N N 0.406 119.207 118.700 0.168 0.000 2.738 102 N HA -0.281 4.459 4.740 -0.000 0.000 0.249 102 N C -0.389 175.233 175.510 0.186 0.000 1.047 102 N CA 0.526 53.657 53.050 0.136 0.000 0.707 102 N CB -1.445 37.086 38.487 0.074 0.000 0.937 102 N HN 0.361 nan 8.380 nan 0.000 0.545 103 Y N -0.125 120.175 120.300 -0.000 0.000 2.357 103 Y HA 0.117 4.667 4.550 -0.000 0.000 0.340 103 Y C 1.552 177.454 175.900 0.003 0.000 1.260 103 Y CA -0.100 58.001 58.100 0.002 0.000 1.425 103 Y CB 0.693 39.154 38.460 0.001 0.000 1.326 103 Y HN 0.026 nan 8.280 nan 0.000 0.580 104 T N 4.666 119.267 114.554 0.078 0.000 2.814 104 T HA 0.291 4.641 4.350 -0.000 0.000 0.297 104 T C -0.390 174.374 174.700 0.106 0.000 0.956 104 T CA -0.370 61.766 62.100 0.060 0.000 1.123 104 T CB -0.107 68.766 68.868 0.009 0.000 0.902 104 T HN 0.240 nan 8.240 nan 0.000 0.528 105 L N 3.140 124.412 121.223 0.081 0.000 2.347 105 L HA 0.781 5.120 4.340 -0.000 0.000 0.268 105 L C 0.570 177.471 176.870 0.052 0.000 1.019 105 L CA -0.713 54.171 54.840 0.074 0.000 0.806 105 L CB 1.020 43.113 42.059 0.057 0.000 1.339 105 L HN 0.845 nan 8.230 nan 0.000 0.463 106 C N -3.019 116.308 119.300 0.045 0.000 3.235 106 C HA 0.733 5.193 4.460 -0.000 0.000 0.351 106 C C -0.620 174.387 174.990 0.030 0.000 1.520 106 C CA -0.891 58.150 59.018 0.038 0.000 1.474 106 C CB 1.615 29.381 27.740 0.043 0.000 2.019 106 C HN 0.705 nan 8.230 nan 0.000 0.446 107 E N 0.999 121.217 120.200 0.029 0.000 2.313 107 E HA 0.275 4.625 4.350 -0.000 0.000 0.272 107 E C -0.469 176.145 176.600 0.024 0.000 1.038 107 E CA -0.167 56.246 56.400 0.023 0.000 0.863 107 E CB 1.332 31.045 29.700 0.023 0.000 1.060 107 E HN 0.815 nan 8.360 nan 0.000 0.402 108 M N 1.988 121.592 119.600 0.008 0.000 2.233 108 M HA 0.126 4.606 4.480 -0.000 0.000 0.350 108 M C -0.343 175.948 176.300 -0.016 0.000 1.176 108 M CA 0.214 55.511 55.300 -0.006 0.000 1.150 108 M CB 0.507 33.092 32.600 -0.025 0.000 1.530 108 M HN 0.545 nan 8.290 nan 0.000 0.459 109 T N 2.071 116.600 114.554 -0.042 0.000 2.901 109 T HA 0.776 5.126 4.350 -0.000 0.000 0.293 109 T C -1.361 173.098 174.700 -0.403 0.000 1.084 109 T CA -1.151 60.898 62.100 -0.085 0.000 1.008 109 T CB 1.897 70.855 68.868 0.149 0.000 1.170 109 T HN 0.722 nan 8.240 nan 0.000 0.509 110 K N 0.281 120.441 120.400 -0.400 0.000 2.527 110 K HA 0.661 4.981 4.320 -0.000 0.000 0.260 110 K C -1.606 174.870 176.600 -0.206 0.000 0.937 110 K CA -0.861 55.158 56.287 -0.446 0.000 0.826 110 K CB 2.149 34.526 32.500 -0.204 0.000 1.359 110 K HN 0.543 nan 8.250 nan 0.000 0.434 111 S N 1.922 117.557 115.700 -0.108 0.000 2.519 111 S HA 0.628 5.098 4.470 -0.000 0.000 0.309 111 S C -0.595 174.038 174.600 0.054 0.000 1.100 111 S CA -0.806 57.441 58.200 0.079 0.000 1.059 111 S CB 0.669 64.008 63.200 0.233 0.000 1.008 111 S HN 0.453 nan 8.310 nan 0.000 0.478 112 L N 2.333 123.601 121.223 0.075 0.000 2.354 112 L HA 0.773 5.112 4.340 -0.000 0.000 0.264 112 L C -0.165 176.787 176.870 0.137 0.000 1.008 112 L CA -0.871 54.043 54.840 0.124 0.000 0.819 112 L CB 1.395 43.511 42.059 0.095 0.000 1.339 112 L HN 0.552 nan 8.230 nan 0.000 0.420 113 E N 0.000 120.321 120.200 0.202 0.000 2.725 113 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 113 E CA 0.000 56.438 56.400 0.064 0.000 0.976 113 E CB 0.000 29.721 29.700 0.036 0.000 0.812 113 E HN 0.000 nan 8.360 nan 0.000 0.440