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 3laj_1_D DATA FIRST_RESID 16 DATA SEQUENCE ANRAGRQARI VAILSSAQVR SQNELAALLA AEGIEVTQAT LSRDLEELGA DATA SEQUENCE VKLRGADGGT GIYVVPEDGS PVRGVSGGTD RMARLLGELL VSTDDSGNLA DATA SEQUENCE VLRTPPGAAH YLASAIDRAA LPQVVGTIAG DDTILVVARE PTTGAQLAGM DATA SEQUENCE FENLR 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 16 A HA 0.000 nan 4.320 nan 0.000 0.244 16 A C 0.000 177.578 177.584 -0.009 0.000 1.274 16 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 16 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 17 N N -0.104 118.590 118.700 -0.010 0.000 3.040 17 N HA 0.370 5.109 4.740 -0.000 0.000 0.339 17 N C 1.124 176.626 175.510 -0.013 0.000 1.387 17 N CA -0.193 52.851 53.050 -0.011 0.000 0.745 17 N CB 0.216 38.697 38.487 -0.010 0.000 1.237 17 N HN 0.212 nan 8.380 nan 0.000 0.565 18 R N -0.626 119.866 120.500 -0.013 0.000 2.056 18 R HA 0.100 4.440 4.340 -0.000 0.000 0.227 18 R C 2.037 178.328 176.300 -0.015 0.000 1.149 18 R CA 1.605 57.696 56.100 -0.015 0.000 0.937 18 R CB -0.946 29.345 30.300 -0.015 0.000 0.835 18 R HN 0.659 nan 8.270 nan 0.000 0.430 19 A N -0.117 122.695 122.820 -0.013 0.000 2.139 19 A HA -0.107 4.213 4.320 -0.000 0.000 0.221 19 A C 2.071 179.648 177.584 -0.012 0.000 1.159 19 A CA 1.824 53.853 52.037 -0.012 0.000 0.662 19 A CB -0.835 18.159 19.000 -0.011 0.000 0.796 19 A HN 0.640 nan 8.150 nan 0.000 0.463 20 G N -1.214 107.579 108.800 -0.012 0.000 2.441 20 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.212 20 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.212 20 G C 1.640 176.532 174.900 -0.013 0.000 1.164 20 G CA 0.589 45.682 45.100 -0.011 0.000 0.811 20 G HN 0.496 nan 8.290 nan 0.000 0.535 21 R N 0.196 120.686 120.500 -0.016 0.000 2.120 21 R HA -0.053 4.287 4.340 -0.000 0.000 0.234 21 R C 2.459 178.746 176.300 -0.022 0.000 1.123 21 R CA 1.405 57.493 56.100 -0.019 0.000 0.975 21 R CB -0.166 30.122 30.300 -0.021 0.000 0.866 21 R HN 0.390 nan 8.270 nan 0.000 0.446 22 Q N -1.025 118.762 119.800 -0.021 0.000 2.311 22 Q HA -0.002 4.338 4.340 -0.000 0.000 0.203 22 Q C 1.839 177.828 176.000 -0.018 0.000 0.954 22 Q CA 0.938 56.727 55.803 -0.023 0.000 0.885 22 Q CB 0.295 29.020 28.738 -0.021 0.000 0.963 22 Q HN 0.378 nan 8.270 nan 0.000 0.471 23 A N 0.990 123.802 122.820 -0.014 0.000 1.898 23 A HA -0.103 4.217 4.320 -0.000 0.000 0.214 23 A C 1.943 179.521 177.584 -0.011 0.000 1.183 23 A CA 0.581 52.611 52.037 -0.011 0.000 0.622 23 A CB -0.084 18.910 19.000 -0.009 0.000 0.824 23 A HN 0.095 nan 8.150 nan 0.000 0.444 24 R N 0.031 120.524 120.500 -0.013 0.000 2.103 24 R HA -0.112 4.228 4.340 -0.000 0.000 0.242 24 R C 1.920 178.211 176.300 -0.016 0.000 1.142 24 R CA 1.566 57.658 56.100 -0.013 0.000 0.960 24 R CB -1.025 29.266 30.300 -0.015 0.000 0.858 24 R HN 0.644 nan 8.270 nan 0.000 0.439 25 I N 0.082 120.639 120.570 -0.022 0.000 2.163 25 I HA -0.221 3.948 4.170 -0.000 0.000 0.240 25 I C 2.368 178.475 176.117 -0.018 0.000 1.081 25 I CA 0.918 62.200 61.300 -0.029 0.000 1.353 25 I CB -0.342 37.630 38.000 -0.047 0.000 1.054 25 I HN -0.133 nan 8.210 nan 0.000 0.407 26 V N 1.098 121.004 119.914 -0.013 0.000 2.380 26 V HA -0.353 3.767 4.120 -0.000 0.000 0.251 26 V C 2.599 178.694 176.094 0.001 0.000 1.063 26 V CA 2.109 64.407 62.300 -0.003 0.000 1.055 26 V CB -1.023 30.798 31.823 -0.002 0.000 0.657 26 V HN 0.517 nan 8.190 nan 0.000 0.455 27 A N -0.026 122.793 122.820 -0.002 0.000 1.840 27 A HA -0.112 4.208 4.320 -0.000 0.000 0.214 27 A C 2.135 179.720 177.584 0.002 0.000 1.198 27 A CA 1.689 53.727 52.037 0.000 0.000 0.608 27 A CB -0.502 18.496 19.000 -0.002 0.000 0.839 27 A HN 0.459 nan 8.150 nan 0.000 0.443 28 I N -0.020 120.550 120.570 -0.001 0.000 2.194 28 I HA -0.303 3.867 4.170 -0.000 0.000 0.246 28 I C 2.399 178.522 176.117 0.010 0.000 1.093 28 I CA 1.272 62.572 61.300 0.001 0.000 1.355 28 I CB -0.505 37.492 38.000 -0.006 0.000 1.046 28 I HN 0.307 nan 8.210 nan 0.000 0.413 29 L N 0.470 121.701 121.223 0.013 0.000 2.027 29 L HA -0.151 4.189 4.340 -0.000 0.000 0.206 29 L C 2.550 179.439 176.870 0.032 0.000 1.074 29 L CA 1.707 56.567 54.840 0.032 0.000 0.745 29 L CB -0.579 41.505 42.059 0.041 0.000 0.898 29 L HN 0.357 nan 8.230 nan 0.000 0.433 30 S N -1.796 113.917 115.700 0.023 0.000 2.720 30 S HA -0.019 4.451 4.470 -0.000 0.000 0.222 30 S C 1.388 175.998 174.600 0.015 0.000 0.958 30 S CA 0.473 58.685 58.200 0.020 0.000 0.943 30 S CB -0.063 63.146 63.200 0.015 0.000 0.779 30 S HN 0.488 nan 8.310 nan 0.000 0.526 31 S N -1.033 114.676 115.700 0.015 0.000 2.679 31 S HA 0.710 5.180 4.470 -0.000 0.000 0.258 31 S C 0.383 174.990 174.600 0.013 0.000 1.068 31 S CA 0.132 58.339 58.200 0.012 0.000 1.115 31 S CB 0.229 63.434 63.200 0.008 0.000 1.078 31 S HN 0.760 nan 8.310 nan 0.000 0.603 32 A N 1.071 123.902 122.820 0.018 0.000 2.443 32 A HA 0.821 5.141 4.320 -0.000 0.000 0.278 32 A C -1.226 176.375 177.584 0.028 0.000 1.252 32 A CA -0.774 51.275 52.037 0.020 0.000 0.816 32 A CB 0.966 19.978 19.000 0.018 0.000 1.369 32 A HN 0.282 nan 8.150 nan 0.000 0.446 33 Q N 0.886 120.704 119.800 0.030 0.000 2.523 33 Q HA 0.436 4.776 4.340 -0.000 0.000 0.251 33 Q C -1.421 174.610 176.000 0.052 0.000 1.033 33 Q CA -0.381 55.444 55.803 0.036 0.000 0.746 33 Q CB 1.582 30.334 28.738 0.023 0.000 1.189 33 Q HN 0.457 nan 8.270 nan 0.000 0.508 34 V N 2.388 122.353 119.914 0.084 0.000 2.406 34 V HA 0.277 4.397 4.120 -0.000 0.000 0.272 34 V C 0.969 177.173 176.094 0.184 0.000 1.043 34 V CA -0.254 62.119 62.300 0.122 0.000 0.915 34 V CB 1.213 33.109 31.823 0.122 0.000 0.988 34 V HN 0.693 nan 8.190 nan 0.000 0.466 35 R N 2.137 122.720 120.500 0.139 0.000 2.365 35 R HA 0.256 4.596 4.340 -0.000 0.000 0.223 35 R C 0.363 176.756 176.300 0.155 0.000 0.899 35 R CA 0.426 56.585 56.100 0.098 0.000 1.059 35 R CB 0.873 31.198 30.300 0.042 0.000 1.086 35 R HN 0.843 nan 8.270 nan 0.000 0.522 36 S N -1.855 113.976 115.700 0.219 0.000 2.565 36 S HA 0.177 4.647 4.470 -0.000 0.000 0.269 36 S C 0.187 174.869 174.600 0.137 0.000 1.153 36 S CA -0.933 57.397 58.200 0.218 0.000 0.835 36 S CB 2.043 65.307 63.200 0.106 0.000 1.122 36 S HN -0.026 nan 8.310 nan 0.000 0.462 37 Q N 0.711 120.556 119.800 0.075 0.000 2.079 37 Q HA -0.058 4.282 4.340 -0.000 0.000 0.200 37 Q C 1.353 177.336 176.000 -0.029 0.000 0.974 37 Q CA 1.475 57.245 55.803 -0.055 0.000 0.840 37 Q CB -0.290 28.405 28.738 -0.072 0.000 0.898 37 Q HN 0.681 nan 8.270 nan 0.000 0.430 38 N N 0.911 119.612 118.700 0.002 0.000 2.137 38 N HA -0.218 4.522 4.740 -0.000 0.000 0.190 38 N C 1.502 177.013 175.510 0.002 0.000 1.017 38 N CA 1.237 54.287 53.050 0.001 0.000 0.859 38 N CB -0.166 38.328 38.487 0.010 0.000 1.002 38 N HN 0.356 nan 8.380 nan 0.000 0.428 39 E N 0.115 120.324 120.200 0.015 0.000 2.077 39 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 39 E C 1.809 178.411 176.600 0.002 0.000 0.989 39 E CA 0.658 57.068 56.400 0.016 0.000 0.800 39 E CB -0.095 29.628 29.700 0.037 0.000 0.746 39 E HN 0.154 nan 8.360 nan 0.000 0.452 40 L N 0.452 121.666 121.223 -0.015 0.000 2.275 40 L HA 0.020 4.359 4.340 -0.000 0.000 0.215 40 L C 2.004 178.852 176.870 -0.036 0.000 1.119 40 L CA 1.696 56.513 54.840 -0.037 0.000 0.790 40 L CB -0.430 41.574 42.059 -0.091 0.000 0.919 40 L HN 0.189 nan 8.230 nan 0.000 0.443 41 A N -0.204 122.598 122.820 -0.031 0.000 1.841 41 A HA -0.047 4.272 4.320 -0.000 0.000 0.214 41 A C 2.484 180.058 177.584 -0.017 0.000 1.195 41 A CA 1.651 53.673 52.037 -0.026 0.000 0.611 41 A CB -1.304 17.683 19.000 -0.022 0.000 0.835 41 A HN 0.506 nan 8.150 nan 0.000 0.443 42 A N -0.258 122.556 122.820 -0.010 0.000 1.948 42 A HA -0.137 4.183 4.320 -0.000 0.000 0.220 42 A C 2.180 179.760 177.584 -0.006 0.000 1.177 42 A CA 1.681 53.715 52.037 -0.006 0.000 0.636 42 A CB -0.711 18.288 19.000 -0.002 0.000 0.815 42 A HN 0.497 nan 8.150 nan 0.000 0.449 43 L N -1.145 120.074 121.223 -0.007 0.000 2.046 43 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 43 L C 2.535 179.400 176.870 -0.009 0.000 1.077 43 L CA 1.240 56.076 54.840 -0.006 0.000 0.747 43 L CB -0.506 41.549 42.059 -0.005 0.000 0.896 43 L HN 0.395 nan 8.230 nan 0.000 0.432 44 L N -0.808 120.407 121.223 -0.015 0.000 2.217 44 L HA -0.095 4.245 4.340 -0.000 0.000 0.211 44 L C 2.784 179.647 176.870 -0.012 0.000 1.107 44 L CA 0.714 55.545 54.840 -0.016 0.000 0.783 44 L CB -0.494 41.551 42.059 -0.023 0.000 0.919 44 L HN 0.194 nan 8.230 nan 0.000 0.442 45 A N 0.147 122.960 122.820 -0.011 0.000 1.873 45 A HA -0.163 4.157 4.320 -0.000 0.000 0.215 45 A C 2.549 180.129 177.584 -0.007 0.000 1.186 45 A CA 1.605 53.637 52.037 -0.009 0.000 0.616 45 A CB -0.713 18.282 19.000 -0.008 0.000 0.823 45 A HN 0.367 nan 8.150 nan 0.000 0.442 46 A N -0.076 122.741 122.820 -0.006 0.000 1.908 46 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 46 A C 1.768 179.349 177.584 -0.004 0.000 1.181 46 A CA 1.643 53.678 52.037 -0.004 0.000 0.627 46 A CB -0.565 18.434 19.000 -0.003 0.000 0.818 46 A HN 0.624 nan 8.150 nan 0.000 0.445 47 E N -1.435 118.762 120.200 -0.006 0.000 2.512 47 E HA 0.222 4.571 4.350 -0.000 0.000 0.195 47 E C 1.281 177.877 176.600 -0.007 0.000 1.083 47 E CA 0.301 56.697 56.400 -0.006 0.000 0.873 47 E CB -0.210 29.486 29.700 -0.007 0.000 0.897 47 E HN 0.771 nan 8.360 nan 0.000 0.514 48 G N 1.327 110.124 108.800 -0.007 0.000 2.345 48 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.218 48 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.218 48 G C 0.442 175.337 174.900 -0.008 0.000 1.058 48 G CA -0.122 44.974 45.100 -0.007 0.000 0.632 48 G HN 0.241 nan 8.290 nan 0.000 0.508 49 I N 2.082 122.646 120.570 -0.010 0.000 2.618 49 I HA 0.284 4.454 4.170 -0.000 0.000 0.284 49 I C 0.172 176.282 176.117 -0.013 0.000 1.146 49 I CA 0.478 61.770 61.300 -0.012 0.000 1.425 49 I CB 0.630 38.621 38.000 -0.014 0.000 1.383 49 I HN 0.194 nan 8.210 nan 0.000 0.562 50 E N 6.444 126.636 120.200 -0.012 0.000 2.145 50 E HA 0.514 4.864 4.350 -0.000 0.000 0.262 50 E C -1.100 175.491 176.600 -0.015 0.000 0.883 50 E CA -0.497 55.895 56.400 -0.012 0.000 0.748 50 E CB 2.144 31.838 29.700 -0.010 0.000 1.140 50 E HN 0.482 nan 8.360 nan 0.000 0.417 51 V N -0.343 119.561 119.914 -0.017 0.000 3.049 51 V HA 0.598 4.718 4.120 -0.000 0.000 0.309 51 V C 0.216 176.297 176.094 -0.020 0.000 1.148 51 V CA -1.083 61.205 62.300 -0.020 0.000 0.990 51 V CB 1.499 33.307 31.823 -0.025 0.000 1.039 51 V HN 0.660 nan 8.190 nan 0.000 0.430 52 T N -1.058 113.484 114.554 -0.019 0.000 2.849 52 T HA 0.273 4.623 4.350 -0.000 0.000 0.276 52 T C 0.857 175.543 174.700 -0.023 0.000 0.971 52 T CA 0.161 62.250 62.100 -0.018 0.000 0.949 52 T CB 1.317 70.176 68.868 -0.014 0.000 1.093 52 T HN 0.867 nan 8.240 nan 0.000 0.545 53 Q N 0.237 120.025 119.800 -0.020 0.000 2.084 53 Q HA -0.149 4.191 4.340 -0.000 0.000 0.202 53 Q C 2.391 178.376 176.000 -0.025 0.000 0.978 53 Q CA 1.938 57.727 55.803 -0.024 0.000 0.844 53 Q CB -0.990 27.741 28.738 -0.013 0.000 0.898 53 Q HN 0.871 nan 8.270 nan 0.000 0.426 54 A N 0.329 123.139 122.820 -0.018 0.000 1.903 54 A HA -0.241 4.078 4.320 -0.000 0.000 0.219 54 A C 2.306 179.877 177.584 -0.023 0.000 1.191 54 A CA 2.483 54.510 52.037 -0.016 0.000 0.638 54 A CB -1.172 17.821 19.000 -0.012 0.000 0.823 54 A HN 0.538 nan 8.150 nan 0.000 0.451 55 T N 0.161 114.699 114.554 -0.026 0.000 2.821 55 T HA -0.016 4.334 4.350 -0.000 0.000 0.267 55 T C 1.812 176.487 174.700 -0.042 0.000 1.046 55 T CA 1.350 63.432 62.100 -0.030 0.000 1.139 55 T CB -0.351 68.501 68.868 -0.027 0.000 0.871 55 T HN 0.372 nan 8.240 nan 0.000 0.454 56 L N 1.008 122.198 121.223 -0.055 0.000 2.046 56 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 56 L C 2.890 179.704 176.870 -0.092 0.000 1.077 56 L CA 1.230 56.019 54.840 -0.086 0.000 0.747 56 L CB -0.706 41.289 42.059 -0.106 0.000 0.896 56 L HN 0.291 nan 8.230 nan 0.000 0.432 57 S N 0.087 115.747 115.700 -0.065 0.000 2.365 57 S HA -0.238 4.232 4.470 -0.000 0.000 0.225 57 S C 2.156 176.735 174.600 -0.034 0.000 1.039 57 S CA 1.513 59.686 58.200 -0.045 0.000 1.033 57 S CB -0.114 63.075 63.200 -0.017 0.000 0.887 57 S HN 0.327 nan 8.310 nan 0.000 0.447 58 R N 0.722 121.204 120.500 -0.031 0.000 2.073 58 R HA -0.045 4.295 4.340 -0.000 0.000 0.234 58 R C 2.160 178.442 176.300 -0.029 0.000 1.134 58 R CA 1.774 57.859 56.100 -0.024 0.000 0.952 58 R CB -0.435 29.852 30.300 -0.021 0.000 0.850 58 R HN 0.488 nan 8.270 nan 0.000 0.433 59 D N 0.752 121.127 120.400 -0.041 0.000 2.097 59 D HA -0.139 4.501 4.640 -0.000 0.000 0.195 59 D C 2.037 178.308 176.300 -0.047 0.000 0.989 59 D CA 1.135 55.108 54.000 -0.044 0.000 0.827 59 D CB -0.173 40.595 40.800 -0.053 0.000 0.966 59 D HN 0.188 nan 8.370 nan 0.000 0.456 60 L N 0.967 122.147 121.223 -0.072 0.000 2.083 60 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 60 L C 2.543 179.406 176.870 -0.011 0.000 1.083 60 L CA 0.960 55.759 54.840 -0.068 0.000 0.752 60 L CB -0.403 41.564 42.059 -0.154 0.000 0.899 60 L HN -0.011 nan 8.230 nan 0.000 0.433 61 E N 0.894 121.089 120.200 -0.008 0.000 2.058 61 E HA -0.250 4.100 4.350 -0.000 0.000 0.194 61 E C 1.933 178.533 176.600 -0.000 0.000 0.997 61 E CA 1.762 58.165 56.400 0.006 0.000 0.801 61 E CB 0.062 29.763 29.700 0.002 0.000 0.746 61 E HN 0.587 nan 8.360 nan 0.000 0.450 62 E N 0.073 120.268 120.200 -0.010 0.000 2.072 62 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 62 E C 2.176 178.772 176.600 -0.007 0.000 0.985 62 E CA 0.573 56.966 56.400 -0.010 0.000 0.801 62 E CB -0.065 29.626 29.700 -0.015 0.000 0.750 62 E HN 0.128 nan 8.360 nan 0.000 0.452 63 L N -0.210 121.009 121.223 -0.008 0.000 2.131 63 L HA -0.044 4.296 4.340 -0.000 0.000 0.210 63 L C 1.676 178.552 176.870 0.010 0.000 1.092 63 L CA 2.052 56.891 54.840 -0.002 0.000 0.759 63 L CB -1.057 40.998 42.059 -0.008 0.000 0.903 63 L HN 0.404 nan 8.230 nan 0.000 0.435 64 G N -1.664 107.147 108.800 0.018 0.000 2.142 64 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.225 64 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.225 64 G C 0.501 175.431 174.900 0.051 0.000 1.015 64 G CA 0.174 45.291 45.100 0.028 0.000 0.716 64 G HN 0.713 nan 8.290 nan 0.000 0.508 65 A N -0.540 122.323 122.820 0.071 0.000 2.477 65 A HA 0.682 5.002 4.320 -0.000 0.000 0.246 65 A C 0.807 178.501 177.584 0.184 0.000 1.078 65 A CA 0.617 52.737 52.037 0.137 0.000 0.770 65 A CB 0.593 19.682 19.000 0.149 0.000 1.011 65 A HN 1.921 nan 8.150 nan 0.000 0.494 66 V N 0.185 120.187 119.914 0.146 0.000 2.735 66 V HA 0.610 4.730 4.120 -0.000 0.000 0.310 66 V C -0.257 175.794 176.094 -0.071 0.000 1.061 66 V CA -1.175 61.156 62.300 0.052 0.000 0.913 66 V CB 1.566 33.399 31.823 0.016 0.000 1.005 66 V HN 0.841 nan 8.190 nan 0.000 0.428 67 K N 3.411 123.659 120.400 -0.254 0.000 2.310 67 K HA 0.591 4.911 4.320 -0.000 0.000 0.290 67 K C -0.977 175.498 176.600 -0.209 0.000 1.077 67 K CA -0.284 55.734 56.287 -0.448 0.000 0.922 67 K CB 0.514 32.672 32.500 -0.571 0.000 1.057 67 K HN 0.756 nan 8.250 nan 0.000 0.479 68 L N 4.997 126.129 121.223 -0.152 0.000 2.334 68 L HA 0.640 4.980 4.340 -0.000 0.000 0.272 68 L C -0.188 176.639 176.870 -0.071 0.000 1.020 68 L CA -0.848 53.942 54.840 -0.082 0.000 0.812 68 L CB 1.639 43.670 42.059 -0.046 0.000 1.264 68 L HN 0.740 nan 8.230 nan 0.000 0.439 69 R N 0.729 121.199 120.500 -0.050 0.000 2.690 69 R HA 0.667 5.007 4.340 -0.000 0.000 0.269 69 R C -0.872 175.412 176.300 -0.026 0.000 1.037 69 R CA -0.871 55.206 56.100 -0.038 0.000 0.877 69 R CB 1.076 31.350 30.300 -0.043 0.000 1.255 69 R HN 0.578 nan 8.270 nan 0.000 0.467 70 G N 0.218 109.006 108.800 -0.020 0.000 2.568 70 G HA2 0.590 4.550 3.960 -0.000 0.000 0.293 70 G HA3 0.590 4.550 3.960 -0.000 0.000 0.293 70 G C -0.549 174.343 174.900 -0.014 0.000 1.347 70 G CA -0.706 44.385 45.100 -0.015 0.000 1.039 70 G HN 0.764 nan 8.290 nan 0.000 0.523 71 A N -0.667 122.147 122.820 -0.010 0.000 2.546 71 A HA 0.413 4.733 4.320 -0.000 0.000 0.243 71 A C 0.443 178.022 177.584 -0.009 0.000 1.063 71 A CA 0.861 52.892 52.037 -0.009 0.000 0.757 71 A CB -0.513 18.483 19.000 -0.007 0.000 0.991 71 A HN 0.942 nan 8.150 nan 0.000 0.503 72 D N 0.721 121.115 120.400 -0.010 0.000 2.911 72 D HA -0.184 4.456 4.640 -0.000 0.000 0.227 72 D C 0.802 177.096 176.300 -0.011 0.000 1.164 72 D CA 1.647 55.641 54.000 -0.009 0.000 0.782 72 D CB -1.476 39.319 40.800 -0.007 0.000 1.094 72 D HN 0.843 nan 8.370 nan 0.000 0.425 73 G N -0.797 107.995 108.800 -0.014 0.000 3.141 73 G HA2 0.455 4.415 3.960 -0.000 0.000 0.218 73 G HA3 0.455 4.415 3.960 -0.000 0.000 0.218 73 G C 1.162 176.050 174.900 -0.020 0.000 1.170 73 G CA 0.531 45.621 45.100 -0.017 0.000 0.769 73 G HN 0.822 nan 8.290 nan 0.000 0.546 74 G N -0.053 108.735 108.800 -0.019 0.000 2.601 74 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.261 74 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.261 74 G C 0.164 175.046 174.900 -0.030 0.000 1.289 74 G CA -0.109 44.979 45.100 -0.020 0.000 0.920 74 G HN 0.568 nan 8.290 nan 0.000 0.571 75 T N 1.909 116.445 114.554 -0.031 0.000 2.817 75 T HA 0.485 4.834 4.350 -0.000 0.000 0.295 75 T C 1.355 176.018 174.700 -0.063 0.000 0.958 75 T CA 0.925 62.999 62.100 -0.044 0.000 1.157 75 T CB 0.403 69.252 68.868 -0.031 0.000 0.898 75 T HN 1.384 nan 8.240 nan 0.000 0.536 76 G N 2.622 111.362 108.800 -0.099 0.000 2.684 76 G HA2 0.490 4.450 3.960 -0.000 0.000 0.255 76 G HA3 0.490 4.450 3.960 -0.000 0.000 0.255 76 G C -0.053 174.761 174.900 -0.142 0.000 1.219 76 G CA -0.620 44.405 45.100 -0.126 0.000 0.901 76 G HN 0.889 nan 8.290 nan 0.000 0.548 77 I N -3.172 117.323 120.570 -0.125 0.000 2.693 77 I HA 0.569 4.739 4.170 -0.000 0.000 0.303 77 I C -1.099 174.949 176.117 -0.114 0.000 1.025 77 I CA -1.454 59.796 61.300 -0.084 0.000 1.086 77 I CB 1.900 39.899 38.000 -0.002 0.000 1.268 77 I HN 0.405 nan 8.210 nan 0.000 0.440 78 Y N 4.102 124.401 120.300 -0.001 0.000 2.425 78 Y HA 0.486 5.036 4.550 -0.000 0.000 0.331 78 Y C 0.491 176.390 175.900 -0.001 0.000 1.157 78 Y CA 0.109 58.208 58.100 -0.001 0.000 1.372 78 Y CB 1.335 39.795 38.460 -0.001 0.000 1.253 78 Y HN 0.560 nan 8.280 nan 0.000 0.536 79 V N 3.110 123.114 119.914 0.150 0.000 2.888 79 V HA 0.772 4.892 4.120 -0.000 0.000 0.309 79 V C -1.360 174.785 176.094 0.084 0.000 1.114 79 V CA -1.014 61.340 62.300 0.089 0.000 0.940 79 V CB 1.672 33.520 31.823 0.042 0.000 1.021 79 V HN 0.613 nan 8.190 nan 0.000 0.426 80 V N 3.011 122.960 119.914 0.060 0.000 2.370 80 V HA 0.809 4.929 4.120 -0.000 0.000 0.283 80 V C -2.342 173.769 176.094 0.029 0.000 1.023 80 V CA -1.789 60.538 62.300 0.044 0.000 0.857 80 V CB 0.740 32.583 31.823 0.033 0.000 0.985 80 V HN 0.928 nan 8.190 nan 0.000 0.443 81 P HA 0.301 nan 4.420 nan 0.000 0.269 81 P C -0.520 176.787 177.300 0.013 0.000 1.209 81 P CA 0.005 63.115 63.100 0.016 0.000 0.776 81 P CB 0.453 32.161 31.700 0.014 0.000 0.876 82 E N 1.265 121.471 120.200 0.010 0.000 2.354 82 E HA 0.064 4.414 4.350 -0.000 0.000 0.252 82 E C -0.126 176.478 176.600 0.006 0.000 1.330 82 E CA -0.054 56.350 56.400 0.007 0.000 1.658 82 E CB -0.681 29.023 29.700 0.007 0.000 1.460 82 E HN 0.310 nan 8.360 nan 0.000 0.435 83 D N -0.645 119.758 120.400 0.006 0.000 2.955 83 D HA -0.169 4.471 4.640 -0.000 0.000 0.205 83 D C 0.617 176.920 176.300 0.005 0.000 1.104 83 D CA 1.772 55.775 54.000 0.005 0.000 1.005 83 D CB -1.035 39.767 40.800 0.003 0.000 1.123 83 D HN 0.496 nan 8.370 nan 0.000 0.407 84 G N 0.305 109.108 108.800 0.005 0.000 2.380 84 G HA2 0.430 4.390 3.960 -0.000 0.000 0.262 84 G HA3 0.430 4.390 3.960 -0.000 0.000 0.262 84 G C 0.541 175.445 174.900 0.006 0.000 1.243 84 G CA 0.272 45.375 45.100 0.005 0.000 0.865 84 G HN 0.134 nan 8.290 nan 0.000 0.513 85 S N 2.765 118.468 115.700 0.006 0.000 2.612 85 S HA 0.270 4.740 4.470 -0.000 0.000 0.253 85 S C -1.990 172.614 174.600 0.006 0.000 1.346 85 S CA -0.617 57.587 58.200 0.006 0.000 0.976 85 S CB 0.164 63.367 63.200 0.005 0.000 0.949 85 S HN 0.514 nan 8.310 nan 0.000 0.584 86 P HA 0.164 nan 4.420 nan 0.000 0.272 86 P C 1.150 178.451 177.300 0.002 0.000 1.223 86 P CA -0.530 62.572 63.100 0.003 0.000 0.784 86 P CB 0.220 31.922 31.700 0.002 0.000 0.923 87 V N 1.659 121.573 119.914 0.000 0.000 2.223 87 V HA -0.331 3.789 4.120 -0.000 0.000 0.253 87 V C 1.307 177.402 176.094 0.001 0.000 1.061 87 V CA 2.211 64.511 62.300 0.000 0.000 1.035 87 V CB -1.488 30.334 31.823 -0.002 0.000 0.653 87 V HN 0.542 nan 8.190 nan 0.000 0.454 88 R N 0.909 121.409 120.500 0.001 0.000 2.513 88 R HA 0.393 4.733 4.340 -0.000 0.000 0.245 88 R C 1.140 177.442 176.300 0.003 0.000 0.908 88 R CA 0.589 56.691 56.100 0.002 0.000 1.023 88 R CB -0.169 30.132 30.300 0.002 0.000 1.338 88 R HN 0.576 nan 8.270 nan 0.000 0.575 89 G N 1.934 110.735 108.800 0.002 0.000 2.365 89 G HA2 0.373 4.332 3.960 -0.000 0.000 0.293 89 G HA3 0.373 4.332 3.960 -0.000 0.000 0.293 89 G C 0.154 175.056 174.900 0.004 0.000 1.128 89 G CA -0.467 44.635 45.100 0.003 0.000 0.971 89 G HN 0.093 nan 8.290 nan 0.000 0.422 90 V N 1.863 121.781 119.914 0.006 0.000 2.409 90 V HA 0.187 4.307 4.120 -0.000 0.000 0.270 90 V C 1.278 177.376 176.094 0.006 0.000 1.019 90 V CA 0.160 62.464 62.300 0.007 0.000 1.066 90 V CB 0.892 32.720 31.823 0.008 0.000 1.021 90 V HN 0.563 nan 8.190 nan 0.000 0.476 91 S N 3.826 119.530 115.700 0.006 0.000 2.660 91 S HA 0.114 4.584 4.470 -0.000 0.000 0.228 91 S C 1.590 176.194 174.600 0.006 0.000 0.966 91 S CA 0.596 58.800 58.200 0.006 0.000 0.940 91 S CB -0.755 62.449 63.200 0.006 0.000 0.773 91 S HN 1.165 nan 8.310 nan 0.000 0.535 92 G N 0.108 108.911 108.800 0.006 0.000 3.530 92 G HA2 0.368 4.328 3.960 -0.000 0.000 0.269 92 G HA3 0.368 4.328 3.960 -0.000 0.000 0.269 92 G C 1.006 175.909 174.900 0.005 0.000 1.314 92 G CA 0.061 45.164 45.100 0.005 0.000 1.441 92 G HN 0.463 nan 8.290 nan 0.000 0.595 93 G N 0.705 109.509 108.800 0.006 0.000 2.404 93 G HA2 -0.189 3.770 3.960 -0.000 0.000 0.215 93 G HA3 -0.189 3.770 3.960 -0.000 0.000 0.215 93 G C 1.743 176.646 174.900 0.005 0.000 1.174 93 G CA 1.585 46.688 45.100 0.006 0.000 0.780 93 G HN 0.395 nan 8.290 nan 0.000 0.537 94 T N 0.962 115.520 114.554 0.007 0.000 2.821 94 T HA -0.066 4.284 4.350 -0.000 0.000 0.267 94 T C 1.858 176.561 174.700 0.006 0.000 1.046 94 T CA 1.351 63.455 62.100 0.007 0.000 1.139 94 T CB -0.200 68.670 68.868 0.002 0.000 0.871 94 T HN 0.130 nan 8.240 nan 0.000 0.454 95 D N 0.958 121.360 120.400 0.003 0.000 2.144 95 D HA -0.052 4.588 4.640 -0.000 0.000 0.200 95 D C 2.261 178.561 176.300 -0.000 0.000 0.978 95 D CA 0.845 54.846 54.000 0.003 0.000 0.833 95 D CB -0.234 40.568 40.800 0.004 0.000 0.961 95 D HN 0.355 nan 8.370 nan 0.000 0.470 96 R N 0.261 120.759 120.500 -0.004 0.000 2.092 96 R HA -0.018 4.321 4.340 -0.000 0.000 0.231 96 R C 2.275 178.555 176.300 -0.033 0.000 1.119 96 R CA 0.732 56.823 56.100 -0.016 0.000 0.970 96 R CB -0.183 30.108 30.300 -0.015 0.000 0.864 96 R HN 0.104 nan 8.270 nan 0.000 0.440 97 M N 0.078 119.667 119.600 -0.019 0.000 2.099 97 M HA -0.103 4.377 4.480 -0.000 0.000 0.262 97 M C 2.112 178.414 176.300 0.004 0.000 1.067 97 M CA 2.006 57.299 55.300 -0.012 0.000 1.124 97 M CB -0.169 32.448 32.600 0.028 0.000 1.353 97 M HN 0.324 nan 8.290 nan 0.000 0.410 98 A N 0.703 123.532 122.820 0.015 0.000 1.883 98 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 98 A C 2.193 179.782 177.584 0.008 0.000 1.186 98 A CA 2.051 54.101 52.037 0.021 0.000 0.624 98 A CB -0.889 18.120 19.000 0.015 0.000 0.822 98 A HN 0.649 nan 8.150 nan 0.000 0.444 99 R N -0.319 120.179 120.500 -0.003 0.000 2.083 99 R HA -0.104 4.236 4.340 -0.000 0.000 0.237 99 R C 1.924 178.212 176.300 -0.019 0.000 1.137 99 R CA 1.840 57.936 56.100 -0.006 0.000 0.951 99 R CB -0.401 29.896 30.300 -0.004 0.000 0.851 99 R HN 0.527 nan 8.270 nan 0.000 0.434 100 L N 0.528 121.720 121.223 -0.053 0.000 2.156 100 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 100 L C 2.392 179.226 176.870 -0.061 0.000 1.095 100 L CA 0.586 55.372 54.840 -0.091 0.000 0.770 100 L CB -0.267 41.658 42.059 -0.223 0.000 0.914 100 L HN 0.268 nan 8.230 nan 0.000 0.439 101 L N -0.227 120.977 121.223 -0.032 0.000 2.046 101 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 101 L C 2.679 179.551 176.870 0.003 0.000 1.077 101 L CA 1.485 56.322 54.840 -0.006 0.000 0.747 101 L CB -1.077 41.014 42.059 0.054 0.000 0.896 101 L HN 0.312 nan 8.230 nan 0.000 0.432 102 G N -0.625 108.180 108.800 0.008 0.000 2.442 102 G HA2 -0.308 3.651 3.960 -0.000 0.000 0.219 102 G HA3 -0.308 3.651 3.960 -0.000 0.000 0.219 102 G C 1.494 176.399 174.900 0.009 0.000 1.141 102 G CA 0.940 46.046 45.100 0.011 0.000 0.763 102 G HN 0.490 nan 8.290 nan 0.000 0.554 103 E N -0.479 119.725 120.200 0.006 0.000 2.112 103 E HA 0.101 4.451 4.350 -0.000 0.000 0.190 103 E C 2.093 178.702 176.600 0.014 0.000 0.979 103 E CA 0.395 56.803 56.400 0.015 0.000 0.814 103 E CB -0.055 29.660 29.700 0.025 0.000 0.762 103 E HN 0.457 nan 8.360 nan 0.000 0.460 104 L N 0.420 121.643 121.223 0.000 0.000 2.840 104 L HA 0.283 4.623 4.340 -0.000 0.000 0.249 104 L C 0.576 177.436 176.870 -0.016 0.000 1.119 104 L CA -0.339 54.501 54.840 -0.000 0.000 0.930 104 L CB 0.767 42.825 42.059 -0.001 0.000 1.295 104 L HN 0.119 nan 8.230 nan 0.000 0.534 105 L N 1.171 122.380 121.223 -0.022 0.000 2.456 105 L HA 0.079 4.419 4.340 -0.000 0.000 0.277 105 L C 0.955 177.817 176.870 -0.012 0.000 1.124 105 L CA -0.001 54.822 54.840 -0.029 0.000 0.880 105 L CB 1.540 43.589 42.059 -0.017 0.000 1.192 105 L HN -0.035 nan 8.230 nan 0.000 0.463 106 V N 3.015 122.920 119.914 -0.016 0.000 2.575 106 V HA 0.044 4.164 4.120 -0.000 0.000 0.242 106 V C 0.778 176.869 176.094 -0.004 0.000 1.045 106 V CA 1.158 63.454 62.300 -0.006 0.000 1.065 106 V CB 0.693 32.512 31.823 -0.007 0.000 0.717 106 V HN 0.920 nan 8.190 nan 0.000 0.467 107 S N -1.031 114.663 115.700 -0.010 0.000 2.611 107 S HA 0.632 5.102 4.470 -0.000 0.000 0.268 107 S C -0.629 173.967 174.600 -0.007 0.000 1.156 107 S CA -0.009 58.190 58.200 -0.003 0.000 0.817 107 S CB 2.200 65.399 63.200 -0.002 0.000 1.122 107 S HN 0.411 nan 8.310 nan 0.000 0.466 108 T N -1.402 113.156 114.554 0.007 0.000 2.883 108 T HA 0.866 5.215 4.350 -0.000 0.000 0.296 108 T C -1.522 173.188 174.700 0.017 0.000 1.117 108 T CA -0.399 61.710 62.100 0.014 0.000 1.006 108 T CB 2.050 70.949 68.868 0.052 0.000 1.191 108 T HN 0.813 nan 8.240 nan 0.000 0.508 109 D N -0.720 119.692 120.400 0.019 0.000 2.738 109 D HA 0.519 5.158 4.640 -0.000 0.000 0.308 109 D C -2.035 174.278 176.300 0.022 0.000 1.311 109 D CA -0.130 53.880 54.000 0.017 0.000 0.799 109 D CB 2.429 43.233 40.800 0.006 0.000 1.332 109 D HN 1.052 nan 8.370 nan 0.000 0.441 110 D N -1.561 118.850 120.400 0.018 0.000 2.653 110 D HA 0.572 5.212 4.640 -0.000 0.000 0.258 110 D C -1.691 174.618 176.300 0.015 0.000 1.252 110 D CA -0.576 53.437 54.000 0.022 0.000 0.777 110 D CB 1.588 42.406 40.800 0.030 0.000 1.339 110 D HN 0.211 nan 8.370 nan 0.000 0.422 111 S N 0.495 116.204 115.700 0.014 0.000 2.605 111 S HA 0.584 5.054 4.470 -0.000 0.000 0.279 111 S C 0.558 175.165 174.600 0.011 0.000 1.166 111 S CA 0.338 58.544 58.200 0.010 0.000 0.975 111 S CB 0.449 63.653 63.200 0.007 0.000 1.111 111 S HN 1.680 nan 8.310 nan 0.000 0.465 112 G N 5.211 114.017 108.800 0.010 0.000 2.622 112 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.307 112 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.307 112 G C 0.468 175.375 174.900 0.012 0.000 1.226 112 G CA 0.730 45.835 45.100 0.009 0.000 0.997 112 G HN 1.419 nan 8.290 nan 0.000 0.551 113 N N 1.266 119.973 118.700 0.012 0.000 2.370 113 N HA 0.202 4.942 4.740 -0.000 0.000 0.198 113 N C 0.497 176.021 175.510 0.023 0.000 1.156 113 N CA 0.415 53.474 53.050 0.016 0.000 0.839 113 N CB -0.100 38.395 38.487 0.013 0.000 0.989 113 N HN 0.630 nan 8.380 nan 0.000 0.468 114 L N 0.448 121.684 121.223 0.022 0.000 2.322 114 L HA 0.703 5.043 4.340 -0.000 0.000 0.281 114 L C -0.160 176.731 176.870 0.035 0.000 1.014 114 L CA -1.164 53.691 54.840 0.025 0.000 0.815 114 L CB 1.848 43.915 42.059 0.013 0.000 1.247 114 L HN -0.028 nan 8.230 nan 0.000 0.421 115 A N 3.322 126.175 122.820 0.054 0.000 2.312 115 A HA 0.775 5.095 4.320 -0.000 0.000 0.326 115 A C -0.607 176.984 177.584 0.012 0.000 1.172 115 A CA -0.477 51.598 52.037 0.064 0.000 0.821 115 A CB 1.397 20.492 19.000 0.159 0.000 1.166 115 A HN 0.421 nan 8.150 nan 0.000 0.493 116 V N 3.676 123.587 119.914 -0.005 0.000 2.444 116 V HA 0.376 4.496 4.120 -0.000 0.000 0.294 116 V C -0.400 175.659 176.094 -0.059 0.000 1.022 116 V CA -0.225 62.052 62.300 -0.038 0.000 0.850 116 V CB 1.101 32.910 31.823 -0.023 0.000 0.992 116 V HN 0.746 nan 8.190 nan 0.000 0.426 117 L N 5.399 126.555 121.223 -0.112 0.000 2.317 117 L HA 0.703 5.043 4.340 -0.000 0.000 0.281 117 L C -0.025 176.785 176.870 -0.100 0.000 1.024 117 L CA -0.788 53.970 54.840 -0.136 0.000 0.810 117 L CB 1.690 43.589 42.059 -0.267 0.000 1.240 117 L HN 0.443 nan 8.230 nan 0.000 0.427 118 R N 1.427 121.885 120.500 -0.070 0.000 2.532 118 R HA 0.643 4.983 4.340 -0.000 0.000 0.295 118 R C -0.225 176.048 176.300 -0.046 0.000 0.968 118 R CA -0.385 55.685 56.100 -0.049 0.000 0.916 118 R CB 2.223 32.506 30.300 -0.029 0.000 1.124 118 R HN 0.828 nan 8.270 nan 0.000 0.463 119 T N -0.856 113.677 114.554 -0.035 0.000 2.888 119 T HA 0.636 4.986 4.350 -0.000 0.000 0.288 119 T C -2.660 172.038 174.700 -0.002 0.000 1.063 119 T CA -2.305 59.783 62.100 -0.020 0.000 1.010 119 T CB 1.957 70.815 68.868 -0.018 0.000 1.214 119 T HN 0.163 nan 8.240 nan 0.000 0.533 120 P HA 0.286 nan 4.420 nan 0.000 0.268 120 P C -2.592 174.720 177.300 0.021 0.000 1.208 120 P CA -0.988 62.121 63.100 0.016 0.000 0.777 120 P CB -0.873 30.841 31.700 0.024 0.000 0.875 121 P HA -0.042 nan 4.420 nan 0.000 0.260 121 P C 1.081 178.400 177.300 0.032 0.000 1.172 121 P CA 1.827 64.940 63.100 0.022 0.000 0.760 121 P CB -0.209 31.500 31.700 0.015 0.000 0.773 122 G N 3.145 111.972 108.800 0.045 0.000 2.205 122 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.261 122 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.261 122 G C 0.907 175.861 174.900 0.089 0.000 0.980 122 G CA 0.283 45.420 45.100 0.061 0.000 0.632 122 G HN 0.722 nan 8.290 nan 0.000 0.533 123 A N -0.020 122.852 122.820 0.086 0.000 2.308 123 A HA 0.770 5.090 4.320 -0.000 0.000 0.217 123 A C 2.411 180.068 177.584 0.122 0.000 1.216 123 A CA 1.424 53.537 52.037 0.126 0.000 0.864 123 A CB -0.307 18.761 19.000 0.114 0.000 0.902 123 A HN 1.646 nan 8.150 nan 0.000 0.499 124 A N -0.455 122.409 122.820 0.072 0.000 1.933 124 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 124 A C 1.972 179.524 177.584 -0.053 0.000 1.175 124 A CA 1.493 53.513 52.037 -0.029 0.000 0.628 124 A CB -0.858 18.084 19.000 -0.097 0.000 0.814 124 A HN 0.657 nan 8.150 nan 0.000 0.444 125 H N -2.691 116.406 119.070 0.045 0.000 2.357 125 H HA -0.149 4.407 4.556 -0.000 0.000 0.301 125 H C 1.994 177.384 175.328 0.104 0.000 1.082 125 H CA 1.891 57.972 56.048 0.055 0.000 1.342 125 H CB -0.318 29.475 29.762 0.051 0.000 1.389 125 H HN 0.767 nan 8.280 nan 0.000 0.511 126 Y N 0.836 121.194 120.300 0.097 0.000 2.200 126 Y HA -0.218 4.332 4.550 -0.000 0.000 0.290 126 Y C 2.579 178.487 175.900 0.013 0.000 1.137 126 Y CA 0.561 58.689 58.100 0.048 0.000 1.163 126 Y CB -0.037 38.444 38.460 0.036 0.000 0.988 126 Y HN 0.050 nan 8.280 nan 0.000 0.518 127 L N 0.814 121.995 121.223 -0.071 0.000 2.027 127 L HA -0.093 4.247 4.340 -0.000 0.000 0.206 127 L C 2.503 179.287 176.870 -0.143 0.000 1.074 127 L CA 2.103 56.834 54.840 -0.181 0.000 0.745 127 L CB -1.310 40.666 42.059 -0.138 0.000 0.898 127 L HN 0.263 nan 8.230 nan 0.000 0.433 128 A N -1.538 121.220 122.820 -0.104 0.000 1.908 128 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 128 A C 2.538 180.090 177.584 -0.053 0.000 1.181 128 A CA 1.998 53.973 52.037 -0.104 0.000 0.627 128 A CB -1.192 17.732 19.000 -0.127 0.000 0.818 128 A HN 0.554 nan 8.150 nan 0.000 0.445 129 S N -0.297 115.394 115.700 -0.016 0.000 2.370 129 S HA -0.099 4.371 4.470 -0.000 0.000 0.226 129 S C 2.152 176.741 174.600 -0.019 0.000 1.033 129 S CA 1.723 59.931 58.200 0.012 0.000 1.011 129 S CB -0.490 62.753 63.200 0.071 0.000 0.852 129 S HN 0.870 nan 8.310 nan 0.000 0.457 130 A N 1.065 123.839 122.820 -0.076 0.000 1.972 130 A HA 0.062 4.382 4.320 -0.000 0.000 0.219 130 A C 2.114 179.679 177.584 -0.032 0.000 1.169 130 A CA 1.352 53.341 52.037 -0.080 0.000 0.635 130 A CB -0.661 18.241 19.000 -0.164 0.000 0.810 130 A HN 0.647 nan 8.150 nan 0.000 0.446 131 I N -0.333 120.220 120.570 -0.029 0.000 2.252 131 I HA -0.197 3.973 4.170 -0.000 0.000 0.245 131 I C 1.809 177.950 176.117 0.039 0.000 1.102 131 I CA 1.250 62.568 61.300 0.030 0.000 1.385 131 I CB -0.425 37.578 38.000 0.006 0.000 1.064 131 I HN 0.214 nan 8.210 nan 0.000 0.414 132 D N 0.702 121.111 120.400 0.016 0.000 2.097 132 D HA -0.199 4.441 4.640 -0.000 0.000 0.195 132 D C 2.202 178.516 176.300 0.022 0.000 0.989 132 D CA 1.055 55.068 54.000 0.022 0.000 0.827 132 D CB -0.277 40.532 40.800 0.016 0.000 0.966 132 D HN 0.008 nan 8.370 nan 0.000 0.456 133 R N 1.063 121.573 120.500 0.016 0.000 2.127 133 R HA -0.022 4.318 4.340 -0.000 0.000 0.238 133 R C 1.758 178.068 176.300 0.016 0.000 1.134 133 R CA 1.375 57.484 56.100 0.015 0.000 0.975 133 R CB -0.797 29.510 30.300 0.011 0.000 0.865 133 R HN 0.121 nan 8.270 nan 0.000 0.447 134 A N -0.274 122.559 122.820 0.021 0.000 2.119 134 A HA 0.324 4.644 4.320 -0.000 0.000 0.216 134 A C 1.068 178.665 177.584 0.022 0.000 1.152 134 A CA 0.867 52.917 52.037 0.023 0.000 0.708 134 A CB -0.467 18.553 19.000 0.034 0.000 0.805 134 A HN 0.530 nan 8.150 nan 0.000 0.460 135 A N -0.935 121.901 122.820 0.026 0.000 2.466 135 A HA -0.141 4.179 4.320 -0.000 0.000 0.295 135 A C 0.185 177.780 177.584 0.018 0.000 1.465 135 A CA 0.781 52.831 52.037 0.022 0.000 0.744 135 A CB -2.456 16.554 19.000 0.016 0.000 1.098 135 A HN 0.600 nan 8.150 nan 0.000 0.402 136 L N -0.090 121.148 121.223 0.023 0.000 2.453 136 L HA 0.141 4.481 4.340 -0.000 0.000 0.272 136 L C -0.553 176.318 176.870 0.001 0.000 1.182 136 L CA -1.342 53.499 54.840 0.003 0.000 0.858 136 L CB 0.154 42.208 42.059 -0.008 0.000 1.120 136 L HN 0.247 nan 8.230 nan 0.000 0.474 137 P HA -0.180 nan 4.420 nan 0.000 0.218 137 P C 0.905 178.200 177.300 -0.009 0.000 1.149 137 P CA 1.055 64.151 63.100 -0.007 0.000 0.817 137 P CB 0.071 31.764 31.700 -0.012 0.000 0.785 138 Q N -0.665 119.123 119.800 -0.021 0.000 2.403 138 Q HA 0.094 4.434 4.340 -0.000 0.000 0.203 138 Q C 0.053 176.054 176.000 0.001 0.000 0.932 138 Q CA 0.340 56.131 55.803 -0.020 0.000 0.945 138 Q CB -0.352 28.360 28.738 -0.044 0.000 1.045 138 Q HN 0.084 nan 8.270 nan 0.000 0.511 139 V N 1.742 121.667 119.914 0.018 0.000 2.370 139 V HA 0.115 4.235 4.120 -0.000 0.000 0.283 139 V C 1.208 177.323 176.094 0.036 0.000 1.023 139 V CA -0.398 61.931 62.300 0.048 0.000 0.857 139 V CB 1.705 33.581 31.823 0.087 0.000 0.985 139 V HN -0.010 nan 8.190 nan 0.000 0.443 140 V N 3.852 123.785 119.914 0.032 0.000 2.535 140 V HA 0.354 4.474 4.120 -0.000 0.000 0.246 140 V C 1.119 177.227 176.094 0.023 0.000 1.045 140 V CA 1.666 63.980 62.300 0.023 0.000 1.058 140 V CB -0.272 31.562 31.823 0.018 0.000 0.689 140 V HN 1.007 nan 8.190 nan 0.000 0.461 141 G N -0.775 108.041 108.800 0.027 0.000 2.441 141 G HA2 0.520 4.480 3.960 -0.000 0.000 0.294 141 G HA3 0.520 4.480 3.960 -0.000 0.000 0.294 141 G C -0.935 173.974 174.900 0.016 0.000 1.393 141 G CA 0.195 45.308 45.100 0.021 0.000 0.796 141 G HN 0.248 nan 8.290 nan 0.000 0.494 142 T N -1.949 112.606 114.554 0.001 0.000 2.906 142 T HA 0.783 5.133 4.350 -0.000 0.000 0.295 142 T C -0.925 173.754 174.700 -0.035 0.000 1.075 142 T CA -0.825 61.261 62.100 -0.023 0.000 1.005 142 T CB 1.987 70.829 68.868 -0.044 0.000 1.136 142 T HN 0.647 nan 8.240 nan 0.000 0.498 143 I N 1.463 121.999 120.570 -0.057 0.000 2.533 143 I HA 0.607 4.777 4.170 -0.000 0.000 0.290 143 I C -0.026 176.012 176.117 -0.131 0.000 1.056 143 I CA -0.984 60.274 61.300 -0.070 0.000 1.057 143 I CB 1.434 39.407 38.000 -0.044 0.000 1.240 143 I HN 1.063 nan 8.210 nan 0.000 0.423 144 A N 4.469 127.155 122.820 -0.224 0.000 2.304 144 A HA 0.812 5.131 4.320 -0.000 0.000 0.323 144 A C 0.444 177.807 177.584 -0.368 0.000 1.195 144 A CA -0.137 51.660 52.037 -0.400 0.000 0.826 144 A CB 1.227 19.759 19.000 -0.780 0.000 1.184 144 A HN 0.875 nan 8.150 nan 0.000 0.496 145 G N 0.603 109.280 108.800 -0.206 0.000 3.329 145 G HA2 0.309 4.269 3.960 -0.000 0.000 0.180 145 G HA3 0.309 4.269 3.960 -0.000 0.000 0.180 145 G C 0.472 175.372 174.900 0.001 0.000 1.640 145 G CA 0.910 45.977 45.100 -0.055 0.000 1.018 145 G HN 0.657 nan 8.290 nan 0.000 0.581 146 D N -1.224 119.201 120.400 0.043 0.000 2.490 146 D HA 0.032 4.672 4.640 -0.000 0.000 0.244 146 D C 1.179 177.505 176.300 0.044 0.000 0.979 146 D CA 1.168 55.219 54.000 0.086 0.000 0.924 146 D CB 0.327 41.165 40.800 0.063 0.000 1.075 146 D HN 0.286 nan 8.370 nan 0.000 0.488 147 D N -1.341 119.064 120.400 0.009 0.000 2.540 147 D HA 0.167 4.807 4.640 -0.000 0.000 0.229 147 D C -0.535 175.747 176.300 -0.031 0.000 1.250 147 D CA -0.090 53.907 54.000 -0.004 0.000 0.817 147 D CB 0.426 41.227 40.800 0.001 0.000 1.060 147 D HN -0.080 nan 8.370 nan 0.000 0.508 148 T N 0.542 115.066 114.554 -0.049 0.000 2.893 148 T HA 0.625 4.974 4.350 -0.000 0.000 0.293 148 T C -0.480 174.160 174.700 -0.101 0.000 1.027 148 T CA -0.542 61.519 62.100 -0.065 0.000 0.988 148 T CB 1.893 70.734 68.868 -0.046 0.000 1.043 148 T HN 0.002 nan 8.240 nan 0.000 0.461 149 I N 2.646 123.146 120.570 -0.117 0.000 2.498 149 I HA 0.442 4.612 4.170 -0.000 0.000 0.290 149 I C -1.228 174.819 176.117 -0.116 0.000 1.032 149 I CA -1.057 60.158 61.300 -0.141 0.000 1.073 149 I CB 2.006 39.894 38.000 -0.187 0.000 1.251 149 I HN 0.269 nan 8.210 nan 0.000 0.426 150 L N 7.189 128.357 121.223 -0.092 0.000 2.282 150 L HA 0.540 4.880 4.340 -0.000 0.000 0.288 150 L C -0.484 176.355 176.870 -0.052 0.000 1.033 150 L CA -0.352 54.452 54.840 -0.059 0.000 0.807 150 L CB 1.588 43.623 42.059 -0.040 0.000 1.209 150 L HN 0.276 nan 8.230 nan 0.000 0.423 151 V N 5.298 125.195 119.914 -0.027 0.000 2.448 151 V HA 0.464 4.584 4.120 -0.000 0.000 0.295 151 V C -0.273 175.850 176.094 0.047 0.000 1.025 151 V CA -0.933 61.378 62.300 0.018 0.000 0.859 151 V CB 1.834 33.697 31.823 0.068 0.000 0.988 151 V HN 0.390 nan 8.190 nan 0.000 0.431 152 V N 4.127 124.066 119.914 0.041 0.000 2.406 152 V HA 0.622 4.742 4.120 -0.000 0.000 0.272 152 V C 0.760 176.881 176.094 0.045 0.000 1.043 152 V CA -0.366 61.956 62.300 0.035 0.000 0.915 152 V CB 1.289 33.126 31.823 0.022 0.000 0.988 152 V HN 1.010 nan 8.190 nan 0.000 0.466 153 A N 5.382 128.227 122.820 0.041 0.000 2.354 153 A HA 0.512 4.832 4.320 -0.000 0.000 0.269 153 A C 0.433 178.029 177.584 0.019 0.000 1.109 153 A CA -0.455 51.602 52.037 0.033 0.000 0.800 153 A CB 0.183 19.199 19.000 0.027 0.000 1.045 153 A HN 0.870 nan 8.150 nan 0.000 0.489 154 R N 2.190 122.698 120.500 0.013 0.000 2.267 154 R HA 0.167 4.507 4.340 -0.000 0.000 0.319 154 R C -0.505 175.797 176.300 0.003 0.000 1.067 154 R CA -0.124 55.981 56.100 0.008 0.000 0.936 154 R CB 0.171 30.474 30.300 0.005 0.000 1.006 154 R HN 0.822 nan 8.270 nan 0.000 0.452 155 E N 5.117 125.320 120.200 0.004 0.000 2.568 155 E HA -0.083 4.267 4.350 -0.000 0.000 0.262 155 E C -1.514 175.085 176.600 -0.001 0.000 0.961 155 E CA -0.558 55.842 56.400 0.001 0.000 0.945 155 E CB 0.580 30.282 29.700 0.002 0.000 0.924 155 E HN 0.519 nan 8.360 nan 0.000 0.467 156 P HA 0.035 nan 4.420 nan 0.000 0.266 156 P C -0.580 176.717 177.300 -0.005 0.000 1.381 156 P CA -0.115 62.983 63.100 -0.003 0.000 0.940 156 P CB 0.424 32.121 31.700 -0.004 0.000 1.435 157 T N 1.536 116.086 114.554 -0.007 0.000 2.946 157 T HA 0.195 4.545 4.350 -0.000 0.000 0.312 157 T C 0.869 175.567 174.700 -0.002 0.000 1.066 157 T CA 0.575 62.669 62.100 -0.010 0.000 1.138 157 T CB 0.244 69.103 68.868 -0.015 0.000 1.014 157 T HN 0.296 nan 8.240 nan 0.000 0.544 158 T N -0.221 114.332 114.554 -0.001 0.000 2.936 158 T HA 0.560 4.910 4.350 -0.000 0.000 0.282 158 T C 1.729 176.438 174.700 0.015 0.000 1.003 158 T CA -0.442 61.662 62.100 0.006 0.000 1.005 158 T CB 1.455 70.326 68.868 0.005 0.000 1.097 158 T HN 0.496 nan 8.240 nan 0.000 0.532 159 G N -0.153 108.660 108.800 0.023 0.000 2.422 159 G HA2 0.056 4.016 3.960 -0.000 0.000 0.218 159 G HA3 0.056 4.016 3.960 -0.000 0.000 0.218 159 G C 1.644 176.569 174.900 0.042 0.000 1.140 159 G CA 0.655 45.778 45.100 0.039 0.000 0.775 159 G HN 1.054 nan 8.290 nan 0.000 0.545 160 A N 0.445 123.281 122.820 0.026 0.000 1.930 160 A HA -0.031 4.289 4.320 -0.000 0.000 0.217 160 A C 2.320 179.914 177.584 0.016 0.000 1.175 160 A CA 1.765 53.815 52.037 0.023 0.000 0.627 160 A CB -0.336 18.672 19.000 0.013 0.000 0.815 160 A HN 0.442 nan 8.150 nan 0.000 0.443 161 Q N -1.154 118.648 119.800 0.003 0.000 2.079 161 Q HA -0.108 4.232 4.340 -0.000 0.000 0.200 161 Q C 2.039 178.017 176.000 -0.037 0.000 0.974 161 Q CA 1.287 57.080 55.803 -0.018 0.000 0.840 161 Q CB -0.274 28.449 28.738 -0.024 0.000 0.898 161 Q HN 0.532 nan 8.270 nan 0.000 0.430 162 L N 0.683 121.894 121.223 -0.019 0.000 2.056 162 L HA -0.092 4.248 4.340 -0.000 0.000 0.207 162 L C 2.201 179.091 176.870 0.034 0.000 1.078 162 L CA 1.906 56.718 54.840 -0.048 0.000 0.749 162 L CB -0.862 41.227 42.059 0.050 0.000 0.901 162 L HN 0.135 nan 8.230 nan 0.000 0.433 163 A N -0.669 122.234 122.820 0.137 0.000 1.908 163 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 163 A C 2.334 179.992 177.584 0.124 0.000 1.181 163 A CA 1.798 53.953 52.037 0.197 0.000 0.627 163 A CB -1.562 17.507 19.000 0.115 0.000 0.818 163 A HN 0.515 nan 8.150 nan 0.000 0.445 164 G N -1.255 107.569 108.800 0.040 0.000 2.408 164 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.217 164 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.217 164 G C 1.550 176.436 174.900 -0.024 0.000 1.150 164 G CA 1.126 46.233 45.100 0.012 0.000 0.776 164 G HN 0.374 nan 8.290 nan 0.000 0.542 165 M N -0.067 119.476 119.600 -0.096 0.000 2.080 165 M HA -0.027 4.453 4.480 -0.000 0.000 0.260 165 M C 2.269 178.446 176.300 -0.206 0.000 1.068 165 M CA 1.441 56.622 55.300 -0.199 0.000 1.109 165 M CB -0.641 31.758 32.600 -0.335 0.000 1.342 165 M HN 0.235 nan 8.290 nan 0.000 0.405 166 F N 0.891 120.833 119.950 -0.013 0.000 2.146 166 F HA -0.132 4.395 4.527 -0.000 0.000 0.298 166 F C 2.498 178.290 175.800 -0.013 0.000 1.096 166 F CA 1.106 59.097 58.000 -0.015 0.000 1.275 166 F CB -0.969 38.020 39.000 -0.017 0.000 1.008 166 F HN 0.190 nan 8.300 nan 0.000 0.480 167 E N 0.601 120.900 120.200 0.166 0.000 2.086 167 E HA -0.254 4.096 4.350 -0.000 0.000 0.200 167 E C 1.228 177.861 176.600 0.054 0.000 1.012 167 E CA 1.407 57.860 56.400 0.088 0.000 0.812 167 E CB -0.912 28.823 29.700 0.059 0.000 0.743 167 E HN 0.551 nan 8.360 nan 0.000 0.453 168 N N 0.039 118.757 118.700 0.029 0.000 2.601 168 N HA -0.022 4.718 4.740 -0.000 0.000 0.201 168 N C 1.047 176.566 175.510 0.015 0.000 1.355 168 N CA -0.126 52.930 53.050 0.011 0.000 0.880 168 N CB 0.183 38.663 38.487 -0.011 0.000 1.071 168 N HN 0.096 nan 8.380 nan 0.000 0.454 169 L N -1.397 119.849 121.223 0.039 0.000 3.154 169 L HA 0.177 4.517 4.340 -0.000 0.000 0.280 169 L C 1.064 177.961 176.870 0.045 0.000 1.134 169 L CA -0.310 54.554 54.840 0.041 0.000 1.037 169 L CB 0.357 42.451 42.059 0.058 0.000 1.571 169 L HN 0.053 nan 8.230 nan 0.000 0.576 170 R N 0.000 120.532 120.500 0.054 0.000 2.786 170 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 170 R CA 0.000 56.124 56.100 0.040 0.000 0.921 170 R CB 0.000 30.324 30.300 0.041 0.000 0.687 170 R HN 0.000 nan 8.270 nan 0.000 0.535