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 1kcr_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVALQESGPG LVKPSQSLSL TCTVTGYSIT SDYAWNWIRQ FPGNKLEWMG DATA SEQUENCE YIRNGGSTTY NPSLASRISI TRDTSKNQFF LQLNSVTTED TATYYCARGG DATA SEQUENCE TGFTYWGAGT LVTVSAAATT PPSVYPLAPG SAAAAAAMVT LGCLVKGYFP DATA SEQUENCE EPVTVTWNSG SLSSGVHTFP AVLQSALYTL SSSVTVPSSP RPSATVTCNV DATA SEQUENCE AHPASSTKVD KKIVPRDC 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.903 176.000 -0.161 0.000 1.003 1 Q CA 0.000 55.758 55.803 -0.075 0.000 1.022 1 Q CB 0.000 28.722 28.738 -0.027 0.000 1.108 2 V N 0.994 120.644 119.914 -0.439 0.000 2.488 2 V HA 0.587 4.706 4.120 -0.002 0.000 0.277 2 V C -0.365 175.573 176.094 -0.260 0.000 1.046 2 V CA 0.081 62.096 62.300 -0.475 0.000 0.986 2 V CB 0.659 31.830 31.823 -1.087 0.000 0.989 2 V HN 0.672 nan 8.190 nan 0.000 0.475 3 A N 6.373 129.151 122.820 -0.069 0.000 2.646 3 A HA 0.737 5.056 4.320 -0.002 0.000 0.312 3 A C -0.835 176.780 177.584 0.053 0.000 1.245 3 A CA -0.470 51.574 52.037 0.012 0.000 0.755 3 A CB 0.220 19.230 19.000 0.017 0.000 1.132 3 A HN 0.658 nan 8.150 nan 0.000 0.458 4 L N 1.052 122.329 121.223 0.091 0.000 2.395 4 L HA 0.561 4.900 4.340 -0.002 0.000 0.269 4 L C 0.606 177.514 176.870 0.065 0.000 1.133 4 L CA 0.571 55.467 54.840 0.093 0.000 0.812 4 L CB 0.871 43.008 42.059 0.131 0.000 1.125 4 L HN 0.747 nan 8.230 nan 0.000 0.452 5 Q N 2.589 122.402 119.800 0.022 0.000 2.444 5 Q HA 0.226 4.564 4.340 -0.002 0.000 0.239 5 Q C -1.419 174.583 176.000 0.004 0.000 0.853 5 Q CA -0.659 55.159 55.803 0.026 0.000 0.856 5 Q CB 1.353 30.107 28.738 0.026 0.000 1.413 5 Q HN 0.673 nan 8.270 nan 0.000 0.437 6 E N 1.953 122.170 120.200 0.027 0.000 2.319 6 E HA 0.562 4.910 4.350 -0.002 0.000 0.268 6 E C -0.718 175.925 176.600 0.072 0.000 1.050 6 E CA -0.282 56.163 56.400 0.074 0.000 0.878 6 E CB 1.736 31.545 29.700 0.182 0.000 1.066 6 E HN 0.565 nan 8.360 nan 0.000 0.406 7 S N -0.166 115.583 115.700 0.082 0.000 2.671 7 S HA 0.895 5.364 4.470 -0.002 0.000 0.277 7 S C 0.115 174.730 174.600 0.024 0.000 1.165 7 S CA -0.283 57.941 58.200 0.040 0.000 0.822 7 S CB 1.709 64.926 63.200 0.028 0.000 1.150 7 S HN 1.289 nan 8.310 nan 0.000 0.479 8 G N 0.060 108.854 108.800 -0.011 0.000 2.334 8 G HA2 0.336 4.295 3.960 -0.002 0.000 0.315 8 G HA3 0.336 4.295 3.960 -0.002 0.000 0.315 8 G C -3.314 171.550 174.900 -0.061 0.000 1.284 8 G CA -0.744 44.331 45.100 -0.042 0.000 0.985 8 G HN 0.821 nan 8.290 nan 0.000 0.504 9 P HA 0.313 nan 4.420 nan 0.000 0.266 9 P C 1.003 178.260 177.300 -0.071 0.000 1.186 9 P CA 1.059 64.114 63.100 -0.075 0.000 0.767 9 P CB 0.732 32.379 31.700 -0.089 0.000 0.820 10 G N 1.879 110.645 108.800 -0.057 0.000 2.727 10 G HA2 0.141 4.100 3.960 -0.002 0.000 0.203 10 G HA3 0.141 4.100 3.960 -0.002 0.000 0.203 10 G C -0.246 174.632 174.900 -0.037 0.000 1.117 10 G CA 0.182 45.248 45.100 -0.057 0.000 0.817 10 G HN 0.509 nan 8.290 nan 0.000 0.553 11 L N 1.981 123.194 121.223 -0.017 0.000 2.376 11 L HA 0.704 5.043 4.340 -0.002 0.000 0.275 11 L C -1.199 175.695 176.870 0.040 0.000 0.987 11 L CA -0.814 54.044 54.840 0.030 0.000 0.828 11 L CB 1.637 43.732 42.059 0.060 0.000 1.249 11 L HN 0.096 nan 8.230 nan 0.000 0.409 12 V N 2.177 122.119 119.914 0.048 0.000 2.841 12 V HA 0.562 4.681 4.120 -0.002 0.000 0.310 12 V C -0.113 176.011 176.094 0.050 0.000 1.090 12 V CA -1.090 61.229 62.300 0.031 0.000 0.930 12 V CB 1.868 33.684 31.823 -0.010 0.000 1.014 12 V HN 0.767 nan 8.190 nan 0.000 0.425 13 K N 3.395 123.818 120.400 0.039 0.000 2.286 13 K HA 0.335 4.654 4.320 -0.002 0.000 0.256 13 K C -2.360 174.257 176.600 0.028 0.000 0.999 13 K CA -1.106 55.204 56.287 0.038 0.000 0.908 13 K CB 0.414 32.928 32.500 0.024 0.000 0.981 13 K HN 0.635 nan 8.250 nan 0.000 0.500 14 P HA 0.035 nan 4.420 nan 0.000 0.276 14 P C -0.333 176.973 177.300 0.009 0.000 1.244 14 P CA -0.045 63.069 63.100 0.023 0.000 0.801 14 P CB 1.094 32.810 31.700 0.026 0.000 1.006 15 S N -2.354 113.349 115.700 0.006 0.000 2.769 15 S HA -0.144 4.325 4.470 -0.002 0.000 0.264 15 S C 0.786 175.379 174.600 -0.012 0.000 1.288 15 S CA 1.104 59.303 58.200 -0.003 0.000 1.378 15 S CB -1.139 62.059 63.200 -0.004 0.000 1.702 15 S HN 0.634 nan 8.310 nan 0.000 0.656 16 Q N 1.015 120.808 119.800 -0.013 0.000 2.308 16 Q HA 0.544 4.883 4.340 -0.002 0.000 0.207 16 Q C 0.453 176.431 176.000 -0.038 0.000 1.035 16 Q CA 0.177 55.966 55.803 -0.024 0.000 1.008 16 Q CB 0.902 29.628 28.738 -0.021 0.000 1.168 16 Q HN 0.624 nan 8.270 nan 0.000 0.565 17 S N -0.325 115.343 115.700 -0.053 0.000 2.454 17 S HA 0.589 5.058 4.470 -0.002 0.000 0.306 17 S C -0.261 174.279 174.600 -0.099 0.000 1.100 17 S CA -0.858 57.297 58.200 -0.075 0.000 1.087 17 S CB 0.953 64.107 63.200 -0.077 0.000 1.019 17 S HN 0.522 nan 8.310 nan 0.000 0.480 18 L N 2.602 123.745 121.223 -0.134 0.000 2.399 18 L HA 0.690 5.029 4.340 -0.002 0.000 0.265 18 L C -0.364 176.373 176.870 -0.223 0.000 1.089 18 L CA -0.292 54.435 54.840 -0.188 0.000 0.802 18 L CB 1.777 43.682 42.059 -0.257 0.000 1.180 18 L HN 1.084 nan 8.230 nan 0.000 0.454 19 S N 3.642 119.197 115.700 -0.242 0.000 2.446 19 S HA 0.397 4.866 4.470 -0.002 0.000 0.230 19 S C -0.982 173.475 174.600 -0.239 0.000 1.051 19 S CA -0.975 57.083 58.200 -0.237 0.000 1.113 19 S CB 0.567 63.664 63.200 -0.172 0.000 1.184 19 S HN 0.278 nan 8.310 nan 0.000 0.435 20 L N 2.087 123.097 121.223 -0.354 0.000 2.488 20 L HA 0.738 5.077 4.340 -0.002 0.000 0.249 20 L C 0.478 177.334 176.870 -0.023 0.000 1.151 20 L CA -0.088 54.590 54.840 -0.269 0.000 0.806 20 L CB 0.856 42.600 42.059 -0.526 0.000 1.261 20 L HN 0.816 nan 8.230 nan 0.000 0.484 21 T N 0.238 114.894 114.554 0.171 0.000 3.186 21 T HA 0.167 4.516 4.350 -0.002 0.000 0.320 21 T C -0.835 173.973 174.700 0.179 0.000 0.955 21 T CA -0.369 61.917 62.100 0.309 0.000 1.030 21 T CB 1.082 70.134 68.868 0.306 0.000 1.013 21 T HN 0.678 nan 8.240 nan 0.000 0.454 22 C N 4.347 123.630 119.300 -0.028 0.000 2.285 22 C HA 0.784 5.243 4.460 -0.002 0.000 0.335 22 C C 0.833 175.601 174.990 -0.370 0.000 1.267 22 C CA -0.144 58.652 59.018 -0.369 0.000 1.762 22 C CB -0.743 26.356 27.740 -1.067 0.000 2.365 22 C HN 0.934 nan 8.230 nan 0.000 0.527 23 T N 5.699 120.153 114.554 -0.167 0.000 2.756 23 T HA 0.512 4.861 4.350 -0.002 0.000 0.290 23 T C -0.415 174.248 174.700 -0.061 0.000 0.985 23 T CA -0.384 61.652 62.100 -0.108 0.000 0.955 23 T CB 0.675 69.518 68.868 -0.042 0.000 0.930 23 T HN 1.345 nan 8.240 nan 0.000 0.451 24 V N 4.340 124.219 119.914 -0.059 0.000 2.532 24 V HA 0.852 4.970 4.120 -0.002 0.000 0.295 24 V C -0.425 175.662 176.094 -0.012 0.000 1.041 24 V CA -0.211 62.085 62.300 -0.006 0.000 0.926 24 V CB 1.758 33.584 31.823 0.004 0.000 0.992 24 V HN 0.960 nan 8.190 nan 0.000 0.457 25 T N 4.602 119.168 114.554 0.019 0.000 2.840 25 T HA 0.721 5.070 4.350 -0.002 0.000 0.287 25 T C 0.446 175.165 174.700 0.032 0.000 0.991 25 T CA 0.289 62.399 62.100 0.015 0.000 0.964 25 T CB 0.908 69.782 68.868 0.010 0.000 0.954 25 T HN 2.029 nan 8.240 nan 0.000 0.438 26 G N 1.991 110.819 108.800 0.046 0.000 2.215 26 G HA2 -0.122 3.836 3.960 -0.002 0.000 0.198 26 G HA3 -0.122 3.836 3.960 -0.002 0.000 0.198 26 G C -0.399 174.619 174.900 0.196 0.000 1.047 26 G CA -0.302 44.842 45.100 0.073 0.000 0.747 26 G HN 0.982 nan 8.290 nan 0.000 0.495 27 Y N -0.757 119.550 120.300 0.011 0.000 2.167 27 Y HA 0.397 4.946 4.550 -0.002 0.000 0.318 27 Y C -0.238 175.682 175.900 0.033 0.000 1.394 27 Y CA -0.262 57.878 58.100 0.067 0.000 1.505 27 Y CB 0.256 38.808 38.460 0.153 0.000 1.264 27 Y HN 0.638 nan 8.280 nan 0.000 0.415 28 S N 5.401 120.891 115.700 -0.348 0.000 2.549 28 S HA 0.266 4.735 4.470 -0.002 0.000 0.283 28 S C 1.180 175.618 174.600 -0.271 0.000 1.320 28 S CA -0.042 57.987 58.200 -0.285 0.000 1.058 28 S CB 0.035 63.075 63.200 -0.266 0.000 0.882 28 S HN 0.684 nan 8.310 nan 0.000 0.498 29 I N 2.924 123.265 120.570 -0.382 0.000 3.686 29 I HA 0.168 4.337 4.170 -0.002 0.000 0.308 29 I C 0.987 176.944 176.117 -0.266 0.000 1.254 29 I CA 0.393 61.297 61.300 -0.661 0.000 1.175 29 I CB -0.735 36.542 38.000 -1.204 0.000 1.009 29 I HN 0.641 nan 8.210 nan 0.000 0.459 30 T N -2.709 111.763 114.554 -0.135 0.000 3.043 30 T HA 0.207 4.555 4.350 -0.002 0.000 0.272 30 T C 0.682 175.358 174.700 -0.039 0.000 0.990 30 T CA 0.267 62.326 62.100 -0.067 0.000 0.897 30 T CB -0.161 68.654 68.868 -0.087 0.000 1.111 30 T HN 0.399 nan 8.240 nan 0.000 0.529 31 S N 1.616 117.278 115.700 -0.063 0.000 2.516 31 S HA 0.537 5.006 4.470 -0.002 0.000 0.268 31 S C -0.927 173.687 174.600 0.023 0.000 1.251 31 S CA -0.545 57.606 58.200 -0.082 0.000 1.153 31 S CB 0.221 63.300 63.200 -0.201 0.000 1.009 31 S HN 0.317 nan 8.310 nan 0.000 0.479 32 D N 1.064 121.474 120.400 0.015 0.000 10.820 32 D HA -0.137 4.502 4.640 -0.002 0.000 0.345 32 D C -1.131 175.191 176.300 0.037 0.000 3.128 32 D CA 1.269 55.202 54.000 -0.111 0.000 2.682 32 D CB -0.650 39.952 40.800 -0.330 0.000 1.197 32 D HN 0.885 nan 8.370 nan 0.000 0.939 33 Y N -3.079 117.231 120.300 0.017 0.000 2.536 33 Y HA 0.146 4.695 4.550 -0.002 0.000 0.026 33 Y C 0.290 175.964 175.900 -0.376 0.000 1.738 33 Y CA -0.173 57.790 58.100 -0.229 0.000 1.400 33 Y CB -1.215 37.019 38.460 -0.376 0.000 2.047 33 Y HN 0.804 nan 8.280 nan 0.000 0.258 34 A N 1.584 124.194 122.820 -0.349 0.000 2.301 34 A HA 0.678 4.997 4.320 -0.002 0.000 0.298 34 A C -1.245 175.947 177.584 -0.653 0.000 1.185 34 A CA -0.489 51.260 52.037 -0.479 0.000 0.830 34 A CB 0.348 18.997 19.000 -0.585 0.000 1.112 34 A HN 0.542 nan 8.150 nan 0.000 0.508 35 W N 3.140 124.272 121.300 -0.279 0.000 2.299 35 W HA 0.356 5.015 4.660 -0.001 0.000 0.319 35 W C 0.023 176.338 176.519 -0.339 0.000 1.008 35 W CA -0.455 56.584 57.345 -0.509 0.000 1.384 35 W CB 0.895 29.688 29.460 -1.112 0.000 1.220 35 W HN 0.635 nan 8.180 nan 0.000 0.402 36 N N 1.120 119.839 118.700 0.031 0.000 2.476 36 N HA 0.372 5.111 4.740 -0.002 0.000 0.276 36 N C -1.317 174.218 175.510 0.042 0.000 1.204 36 N CA -0.391 52.773 53.050 0.190 0.000 0.974 36 N CB 1.305 39.904 38.487 0.187 0.000 1.204 36 N HN 0.358 nan 8.380 nan 0.000 0.543 37 W N 0.987 122.396 121.300 0.181 0.000 2.647 37 W HA 0.537 5.196 4.660 -0.002 0.000 0.328 37 W C -0.596 175.918 176.519 -0.009 0.000 1.018 37 W CA -0.414 57.006 57.345 0.124 0.000 1.245 37 W CB 0.934 30.480 29.460 0.143 0.000 1.356 37 W HN 0.162 nan 8.180 nan 0.000 0.443 38 I N 4.355 125.056 120.570 0.220 0.000 2.569 38 I HA 0.554 4.723 4.170 -0.002 0.000 0.296 38 I C -0.141 176.116 176.117 0.233 0.000 1.028 38 I CA -1.392 59.985 61.300 0.127 0.000 1.082 38 I CB 2.018 39.952 38.000 -0.111 0.000 1.264 38 I HN 0.352 nan 8.210 nan 0.000 0.429 39 R N 4.521 125.051 120.500 0.051 0.000 2.740 39 R HA 0.604 4.943 4.340 -0.002 0.000 0.282 39 R C -1.178 174.992 176.300 -0.215 0.000 0.969 39 R CA -0.896 55.058 56.100 -0.244 0.000 0.918 39 R CB 2.010 31.856 30.300 -0.757 0.000 1.175 39 R HN 0.592 nan 8.270 nan 0.000 0.464 40 Q N 3.371 123.042 119.800 -0.215 0.000 2.339 40 Q HA 0.278 4.617 4.340 -0.002 0.000 0.268 40 Q C -1.381 174.506 176.000 -0.187 0.000 1.027 40 Q CA -0.751 55.006 55.803 -0.076 0.000 0.759 40 Q CB 0.898 29.748 28.738 0.188 0.000 1.244 40 Q HN 0.553 nan 8.270 nan 0.000 0.464 41 F N 4.160 124.115 119.950 0.008 0.000 2.485 41 F HA 0.249 4.775 4.527 -0.002 0.000 0.327 41 F C -1.458 174.358 175.800 0.027 0.000 1.203 41 F CA -1.485 56.517 58.000 0.004 0.000 1.295 41 F CB -0.058 38.954 39.000 0.019 0.000 1.191 41 F HN 0.488 nan 8.300 nan 0.000 0.588 42 P HA 0.170 nan 4.420 nan 0.000 0.265 42 P C 0.383 177.771 177.300 0.148 0.000 1.187 42 P CA 0.855 64.054 63.100 0.165 0.000 0.766 42 P CB 0.439 32.231 31.700 0.155 0.000 0.820 43 G N 3.179 112.046 108.800 0.113 0.000 2.520 43 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.248 43 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.248 43 G C -0.679 174.277 174.900 0.095 0.000 1.161 43 G CA -0.018 45.138 45.100 0.094 0.000 0.946 43 G HN 0.933 nan 8.290 nan 0.000 0.565 44 N N 0.912 119.666 118.700 0.090 0.000 2.407 44 N HA 0.625 5.363 4.740 -0.002 0.000 0.277 44 N C -0.812 174.766 175.510 0.112 0.000 0.995 44 N CA -0.387 52.715 53.050 0.086 0.000 0.903 44 N CB 2.192 40.714 38.487 0.059 0.000 1.218 44 N HN 0.979 nan 8.380 nan 0.000 0.487 45 K N 2.525 123.010 120.400 0.141 0.000 2.487 45 K HA 0.204 4.523 4.320 -0.002 0.000 0.307 45 K C -1.771 174.951 176.600 0.204 0.000 1.160 45 K CA -0.319 56.079 56.287 0.185 0.000 1.087 45 K CB 1.022 33.676 32.500 0.255 0.000 1.390 45 K HN 0.512 nan 8.250 nan 0.000 0.453 46 L N 2.448 123.779 121.223 0.180 0.000 2.325 46 L HA 0.530 4.869 4.340 -0.002 0.000 0.278 46 L C -0.233 176.773 176.870 0.228 0.000 1.023 46 L CA -0.590 54.365 54.840 0.192 0.000 0.811 46 L CB 1.758 43.932 42.059 0.192 0.000 1.249 46 L HN 0.564 nan 8.230 nan 0.000 0.431 47 E N 1.987 122.305 120.200 0.197 0.000 2.244 47 E HA 0.131 4.480 4.350 -0.002 0.000 0.260 47 E C -1.696 175.040 176.600 0.228 0.000 0.884 47 E CA -0.764 55.775 56.400 0.232 0.000 0.777 47 E CB 1.349 31.186 29.700 0.229 0.000 1.197 47 E HN 0.499 nan 8.360 nan 0.000 0.416 48 W N 7.505 128.880 121.300 0.125 0.000 2.356 48 W HA 0.173 4.832 4.660 -0.001 0.000 0.311 48 W C 0.086 176.691 176.519 0.143 0.000 1.328 48 W CA -0.142 57.267 57.345 0.107 0.000 1.251 48 W CB 0.633 30.191 29.460 0.163 0.000 1.280 48 W HN 0.673 nan 8.180 nan 0.000 0.524 49 M N 5.189 124.508 119.600 -0.469 0.000 2.394 49 M HA 0.275 4.754 4.480 -0.002 0.000 0.266 49 M C 1.070 176.794 176.300 -0.961 0.000 1.098 49 M CA 1.236 56.243 55.300 -0.489 0.000 1.149 49 M CB -0.099 32.443 32.600 -0.097 0.000 1.369 49 M HN 0.670 nan 8.290 nan 0.000 0.450 50 G N -0.183 107.798 108.800 -1.364 0.000 2.356 50 G HA2 0.296 4.255 3.960 -0.002 0.000 0.288 50 G HA3 0.296 4.255 3.960 -0.002 0.000 0.288 50 G C -2.276 172.567 174.900 -0.095 0.000 1.302 50 G CA -0.760 43.741 45.100 -0.998 0.000 0.887 50 G HN 0.253 nan 8.290 nan 0.000 0.521 51 Y N -1.731 118.628 120.300 0.098 0.000 2.624 51 Y HA 0.827 5.376 4.550 -0.002 0.000 0.334 51 Y C -1.585 174.337 175.900 0.036 0.000 1.155 51 Y CA -2.305 55.894 58.100 0.165 0.000 1.046 51 Y CB 1.181 39.808 38.460 0.279 0.000 1.316 51 Y HN 0.797 nan 8.280 nan 0.000 0.457 52 I N 3.932 124.732 120.570 0.384 0.000 2.362 52 I HA 0.446 4.615 4.170 -0.002 0.000 0.289 52 I C -0.187 176.065 176.117 0.225 0.000 0.994 52 I CA -0.736 60.708 61.300 0.239 0.000 1.158 52 I CB 1.069 39.154 38.000 0.142 0.000 1.315 52 I HN 0.735 nan 8.210 nan 0.000 0.451 53 R N 3.997 124.630 120.500 0.221 0.000 2.652 53 R HA 0.114 4.453 4.340 -0.002 0.000 0.271 53 R C 0.965 177.336 176.300 0.119 0.000 1.129 53 R CA -0.134 56.029 56.100 0.105 0.000 1.200 53 R CB 0.350 30.706 30.300 0.092 0.000 1.146 53 R HN 0.587 nan 8.270 nan 0.000 0.581 54 N N 0.200 118.964 118.700 0.107 0.000 2.069 54 N HA -0.128 4.610 4.740 -0.002 0.000 0.191 54 N C 1.574 177.116 175.510 0.053 0.000 1.031 54 N CA 2.207 55.324 53.050 0.112 0.000 0.852 54 N CB -0.523 38.010 38.487 0.076 0.000 1.018 54 N HN 0.701 nan 8.380 nan 0.000 0.423 55 G N -1.813 107.011 108.800 0.041 0.000 2.471 55 G HA2 0.085 4.044 3.960 -0.002 0.000 0.219 55 G HA3 0.085 4.044 3.960 -0.002 0.000 0.219 55 G C 0.833 175.759 174.900 0.043 0.000 1.125 55 G CA 0.850 45.969 45.100 0.033 0.000 0.775 55 G HN 0.719 nan 8.290 nan 0.000 0.548 56 G N -0.720 108.117 108.800 0.062 0.000 2.135 56 G HA2 -0.085 3.874 3.960 -0.002 0.000 0.183 56 G HA3 -0.085 3.874 3.960 -0.002 0.000 0.183 56 G C 0.368 175.321 174.900 0.089 0.000 1.004 56 G CA 0.412 45.554 45.100 0.071 0.000 0.677 56 G HN 1.253 nan 8.290 nan 0.000 0.512 57 S N -0.335 115.426 115.700 0.102 0.000 2.669 57 S HA 0.856 5.325 4.470 -0.002 0.000 0.270 57 S C 0.157 174.830 174.600 0.122 0.000 1.225 57 S CA 0.280 58.545 58.200 0.108 0.000 0.991 57 S CB 2.002 65.269 63.200 0.113 0.000 0.987 57 S HN 1.530 nan 8.310 nan 0.000 0.552 58 T N -1.847 112.738 114.554 0.052 0.000 2.916 58 T HA 0.649 4.998 4.350 -0.002 0.000 0.298 58 T C -0.976 173.557 174.700 -0.278 0.000 1.031 58 T CA -0.663 61.349 62.100 -0.146 0.000 0.993 58 T CB 1.459 70.163 68.868 -0.272 0.000 1.045 58 T HN 0.520 nan 8.240 nan 0.000 0.454 59 T N 3.233 117.443 114.554 -0.574 0.000 2.963 59 T HA 0.467 4.816 4.350 -0.002 0.000 0.328 59 T C -1.051 173.348 174.700 -0.503 0.000 1.048 59 T CA -0.434 61.392 62.100 -0.457 0.000 1.033 59 T CB -0.031 68.562 68.868 -0.457 0.000 1.010 59 T HN 0.555 nan 8.240 nan 0.000 0.469 60 Y N 1.543 121.775 120.300 -0.114 0.000 2.408 60 Y HA 0.413 4.962 4.550 -0.002 0.000 0.324 60 Y C 1.129 176.913 175.900 -0.193 0.000 1.302 60 Y CA -1.201 56.758 58.100 -0.235 0.000 1.384 60 Y CB 0.618 38.996 38.460 -0.137 0.000 1.367 60 Y HN 0.389 nan 8.280 nan 0.000 0.525 61 N N 3.223 121.812 118.700 -0.184 0.000 2.470 61 N HA 0.062 4.801 4.740 -0.002 0.000 0.268 61 N C -1.853 173.724 175.510 0.112 0.000 1.136 61 N CA -1.565 51.482 53.050 -0.005 0.000 0.961 61 N CB 1.023 39.459 38.487 -0.085 0.000 1.067 61 N HN 0.318 nan 8.380 nan 0.000 0.468 62 P HA -0.161 nan 4.420 nan 0.000 0.223 62 P C 0.744 178.095 177.300 0.086 0.000 1.140 62 P CA 1.203 64.378 63.100 0.126 0.000 0.783 62 P CB 0.234 32.014 31.700 0.133 0.000 0.759 63 S N -1.866 113.883 115.700 0.083 0.000 2.499 63 S HA 0.083 4.552 4.470 -0.002 0.000 0.225 63 S C 1.525 176.145 174.600 0.034 0.000 1.050 63 S CA 0.007 58.243 58.200 0.061 0.000 0.928 63 S CB -0.734 62.513 63.200 0.078 0.000 0.803 63 S HN -0.003 nan 8.310 nan 0.000 0.506 64 L N 1.692 122.926 121.223 0.018 0.000 2.607 64 L HA 0.545 4.884 4.340 -0.002 0.000 0.228 64 L C 2.384 179.204 176.870 -0.084 0.000 1.123 64 L CA 0.499 55.327 54.840 -0.020 0.000 0.890 64 L CB -0.625 41.424 42.059 -0.017 0.000 1.103 64 L HN 0.382 nan 8.230 nan 0.000 0.468 65 A N -0.079 122.708 122.820 -0.057 0.000 1.986 65 A HA -0.239 4.080 4.320 -0.002 0.000 0.220 65 A C 2.407 179.891 177.584 -0.167 0.000 1.171 65 A CA 2.113 54.084 52.037 -0.109 0.000 0.640 65 A CB -0.611 18.398 19.000 0.014 0.000 0.811 65 A HN 0.511 nan 8.150 nan 0.000 0.451 66 S N -1.497 114.144 115.700 -0.099 0.000 2.558 66 S HA 0.095 4.564 4.470 -0.002 0.000 0.217 66 S C 1.561 176.094 174.600 -0.111 0.000 0.975 66 S CA 0.584 58.730 58.200 -0.090 0.000 0.912 66 S CB -0.020 63.153 63.200 -0.045 0.000 0.776 66 S HN 0.654 nan 8.310 nan 0.000 0.526 67 R N 0.435 120.855 120.500 -0.133 0.000 2.394 67 R HA 0.459 4.798 4.340 -0.002 0.000 0.220 67 R C 0.608 176.805 176.300 -0.172 0.000 0.887 67 R CA 0.165 56.191 56.100 -0.123 0.000 1.034 67 R CB 0.333 30.588 30.300 -0.076 0.000 1.179 67 R HN 0.560 nan 8.270 nan 0.000 0.561 68 I N -2.525 117.884 120.570 -0.268 0.000 2.822 68 I HA 0.577 4.746 4.170 -0.002 0.000 0.312 68 I C -0.509 175.330 176.117 -0.464 0.000 1.011 68 I CA -0.815 60.305 61.300 -0.300 0.000 1.105 68 I CB 2.198 40.068 38.000 -0.216 0.000 1.291 68 I HN -0.242 nan 8.210 nan 0.000 0.474 69 S N 4.483 120.061 115.700 -0.203 0.000 2.720 69 S HA 0.583 5.052 4.470 -0.002 0.000 0.278 69 S C -0.985 173.744 174.600 0.214 0.000 1.172 69 S CA -0.589 57.594 58.200 -0.028 0.000 1.019 69 S CB 0.867 64.047 63.200 -0.033 0.000 1.049 69 S HN 0.576 nan 8.310 nan 0.000 0.483 70 I N 5.345 126.210 120.570 0.491 0.000 2.371 70 I HA 0.315 4.484 4.170 -0.002 0.000 0.282 70 I C 0.609 176.946 176.117 0.367 0.000 1.031 70 I CA -0.311 61.243 61.300 0.424 0.000 1.180 70 I CB 1.407 39.672 38.000 0.442 0.000 1.336 70 I HN 0.667 nan 8.210 nan 0.000 0.467 71 T N 3.583 118.360 114.554 0.372 0.000 2.938 71 T HA 0.779 5.127 4.350 -0.002 0.000 0.285 71 T C -0.228 174.705 174.700 0.388 0.000 1.028 71 T CA -0.905 61.402 62.100 0.345 0.000 1.005 71 T CB 2.243 71.295 68.868 0.307 0.000 1.157 71 T HN 0.693 nan 8.240 nan 0.000 0.550 72 R N -0.464 120.212 120.500 0.292 0.000 2.869 72 R HA 0.653 4.991 4.340 -0.002 0.000 0.263 72 R C -1.785 174.647 176.300 0.220 0.000 1.066 72 R CA -0.902 55.282 56.100 0.140 0.000 0.960 72 R CB 1.527 31.857 30.300 0.049 0.000 1.221 72 R HN 0.614 nan 8.270 nan 0.000 0.474 73 D N 1.273 121.714 120.400 0.070 0.000 2.405 73 D HA 0.058 4.697 4.640 -0.002 0.000 0.264 73 D C 0.537 176.846 176.300 0.014 0.000 1.240 73 D CA -0.215 53.876 54.000 0.153 0.000 0.893 73 D CB 1.573 42.584 40.800 0.352 0.000 1.198 73 D HN 0.735 nan 8.370 nan 0.000 0.514 74 T N -0.867 113.687 114.554 -0.001 0.000 2.869 74 T HA -0.205 4.144 4.350 -0.002 0.000 0.270 74 T C 1.699 176.373 174.700 -0.043 0.000 1.082 74 T CA 1.734 63.806 62.100 -0.047 0.000 1.123 74 T CB -0.081 68.766 68.868 -0.035 0.000 0.856 74 T HN 0.227 nan 8.240 nan 0.000 0.499 75 S N 1.078 116.772 115.700 -0.010 0.000 2.458 75 S HA 0.168 4.637 4.470 -0.002 0.000 0.223 75 S C 1.882 176.476 174.600 -0.011 0.000 1.019 75 S CA -0.006 58.188 58.200 -0.010 0.000 0.937 75 S CB -0.199 63.006 63.200 0.008 0.000 0.788 75 S HN 0.559 nan 8.310 nan 0.000 0.511 76 K N 0.815 121.217 120.400 0.003 0.000 2.379 76 K HA 0.238 4.557 4.320 -0.002 0.000 0.194 76 K C -0.028 176.547 176.600 -0.042 0.000 1.031 76 K CA 0.199 56.489 56.287 0.005 0.000 1.037 76 K CB -0.068 32.469 32.500 0.062 0.000 0.824 76 K HN 0.341 nan 8.250 nan 0.000 0.516 77 N N 2.175 120.826 118.700 -0.081 0.000 2.746 77 N HA -0.171 4.568 4.740 -0.002 0.000 0.250 77 N C -1.708 173.698 175.510 -0.173 0.000 1.055 77 N CA 0.707 53.670 53.050 -0.145 0.000 0.699 77 N CB -0.742 37.667 38.487 -0.130 0.000 0.919 77 N HN 0.275 nan 8.380 nan 0.000 0.548 78 Q N 0.231 119.904 119.800 -0.212 0.000 2.340 78 Q HA 0.548 4.886 4.340 -0.002 0.000 0.276 78 Q C -0.883 174.769 176.000 -0.581 0.000 1.048 78 Q CA -0.932 54.663 55.803 -0.347 0.000 0.832 78 Q CB 1.403 29.921 28.738 -0.366 0.000 1.373 78 Q HN 0.273 nan 8.270 nan 0.000 0.409 79 F N -0.527 119.015 119.950 -0.679 0.000 2.538 79 F HA 0.858 5.384 4.527 -0.001 0.000 0.325 79 F C -1.168 174.353 175.800 -0.465 0.000 1.066 79 F CA -1.456 56.191 58.000 -0.590 0.000 0.946 79 F CB 0.798 39.700 39.000 -0.162 0.000 1.199 79 F HN 0.336 nan 8.300 nan 0.000 0.473 80 F N 2.109 122.254 119.950 0.325 0.000 2.546 80 F HA 0.684 5.210 4.527 -0.002 0.000 0.320 80 F C -0.720 175.167 175.800 0.145 0.000 1.076 80 F CA -1.239 56.886 58.000 0.208 0.000 0.928 80 F CB 1.730 40.765 39.000 0.058 0.000 1.189 80 F HN 0.628 nan 8.300 nan 0.000 0.465 81 L N 2.172 123.301 121.223 -0.156 0.000 2.334 81 L HA 0.584 4.923 4.340 -0.002 0.000 0.275 81 L C -0.808 175.842 176.870 -0.367 0.000 1.036 81 L CA -0.187 54.283 54.840 -0.616 0.000 0.807 81 L CB 1.704 42.680 42.059 -1.806 0.000 1.231 81 L HN 0.789 nan 8.230 nan 0.000 0.438 82 Q N 4.828 124.479 119.800 -0.249 0.000 2.294 82 Q HA 0.408 4.747 4.340 -0.002 0.000 0.264 82 Q C -2.109 173.774 176.000 -0.196 0.000 0.992 82 Q CA -0.441 55.243 55.803 -0.198 0.000 0.747 82 Q CB 1.478 30.150 28.738 -0.109 0.000 1.262 82 Q HN 0.815 nan 8.270 nan 0.000 0.452 83 L N 4.650 125.742 121.223 -0.219 0.000 2.276 83 L HA 0.512 4.851 4.340 -0.002 0.000 0.286 83 L C -0.750 176.046 176.870 -0.123 0.000 1.024 83 L CA -0.536 54.205 54.840 -0.166 0.000 0.826 83 L CB 0.994 42.947 42.059 -0.177 0.000 1.211 83 L HN 0.704 nan 8.230 nan 0.000 0.422 84 N N 1.649 120.289 118.700 -0.099 0.000 2.495 84 N HA 0.215 4.953 4.740 -0.002 0.000 0.280 84 N C 0.071 175.550 175.510 -0.051 0.000 1.168 84 N CA -0.286 52.719 53.050 -0.076 0.000 0.978 84 N CB 1.607 40.049 38.487 -0.075 0.000 1.191 84 N HN 0.497 nan 8.380 nan 0.000 0.497 85 S N -0.710 114.967 115.700 -0.039 0.000 3.572 85 S HA -0.129 4.340 4.470 -0.002 0.000 0.394 85 S C 0.265 174.860 174.600 -0.009 0.000 0.923 85 S CA 0.169 58.356 58.200 -0.022 0.000 1.291 85 S CB -1.766 61.422 63.200 -0.020 0.000 0.914 85 S HN 0.522 nan 8.310 nan 0.000 0.545 86 V N 0.261 120.170 119.914 -0.007 0.000 2.421 86 V HA 0.619 4.738 4.120 -0.002 0.000 0.271 86 V C 0.858 176.972 176.094 0.033 0.000 1.031 86 V CA 0.121 62.430 62.300 0.015 0.000 1.032 86 V CB 1.109 32.937 31.823 0.009 0.000 1.009 86 V HN 0.576 nan 8.190 nan 0.000 0.477 87 T N 3.167 117.750 114.554 0.048 0.000 2.847 87 T HA 0.208 4.557 4.350 -0.002 0.000 0.279 87 T C 1.252 175.995 174.700 0.073 0.000 0.984 87 T CA 0.545 62.675 62.100 0.049 0.000 0.988 87 T CB 1.564 70.459 68.868 0.045 0.000 1.040 87 T HN 0.998 nan 8.240 nan 0.000 0.528 88 T N 0.708 115.302 114.554 0.066 0.000 3.007 88 T HA -0.042 4.307 4.350 -0.002 0.000 0.270 88 T C 1.472 176.234 174.700 0.104 0.000 1.107 88 T CA 1.363 63.515 62.100 0.086 0.000 1.118 88 T CB -0.332 68.577 68.868 0.069 0.000 0.889 88 T HN 0.710 nan 8.240 nan 0.000 0.506 89 E N 0.747 121.001 120.200 0.089 0.000 2.274 89 E HA -0.070 4.279 4.350 -0.002 0.000 0.194 89 E C 1.343 178.076 176.600 0.220 0.000 0.996 89 E CA 0.595 57.045 56.400 0.084 0.000 0.840 89 E CB -0.208 29.501 29.700 0.016 0.000 0.772 89 E HN 0.567 nan 8.360 nan 0.000 0.491 90 D N 1.998 122.539 120.400 0.235 0.000 2.371 90 D HA -0.059 4.580 4.640 -0.002 0.000 0.221 90 D C 0.806 177.302 176.300 0.327 0.000 0.986 90 D CA 0.704 54.896 54.000 0.321 0.000 0.899 90 D CB -0.061 40.867 40.800 0.214 0.000 0.902 90 D HN 0.219 nan 8.370 nan 0.000 0.530 91 T N -0.762 113.958 114.554 0.276 0.000 2.888 91 T HA 0.464 4.813 4.350 -0.002 0.000 0.301 91 T C -0.020 174.807 174.700 0.211 0.000 1.001 91 T CA -0.287 61.953 62.100 0.232 0.000 1.147 91 T CB 1.436 70.420 68.868 0.194 0.000 0.931 91 T HN 0.102 nan 8.240 nan 0.000 0.541 92 A N 2.718 125.576 122.820 0.062 0.000 2.410 92 A HA 0.672 4.991 4.320 -0.002 0.000 0.300 92 A C -0.154 177.296 177.584 -0.223 0.000 1.077 92 A CA -0.526 51.413 52.037 -0.163 0.000 0.610 92 A CB 0.716 19.331 19.000 -0.642 0.000 1.371 92 A HN 1.126 nan 8.150 nan 0.000 0.510 93 T N 0.066 114.429 114.554 -0.317 0.000 2.771 93 T HA 0.655 5.004 4.350 -0.002 0.000 0.281 93 T C -1.451 172.974 174.700 -0.459 0.000 0.982 93 T CA -0.055 61.886 62.100 -0.265 0.000 0.978 93 T CB -0.095 68.635 68.868 -0.229 0.000 0.930 93 T HN 0.419 nan 8.240 nan 0.000 0.447 94 Y N 3.784 123.962 120.300 -0.203 0.000 2.361 94 Y HA 0.587 5.136 4.550 -0.001 0.000 0.332 94 Y C -0.384 175.491 175.900 -0.041 0.000 1.101 94 Y CA -0.692 57.387 58.100 -0.035 0.000 1.137 94 Y CB 1.087 39.588 38.460 0.069 0.000 1.207 94 Y HN 0.605 nan 8.280 nan 0.000 0.463 95 Y N 0.683 121.213 120.300 0.383 0.000 2.545 95 Y HA 0.596 5.145 4.550 -0.001 0.000 0.348 95 Y C -0.346 175.534 175.900 -0.034 0.000 1.002 95 Y CA -1.505 56.720 58.100 0.209 0.000 1.039 95 Y CB 1.569 40.172 38.460 0.237 0.000 1.271 95 Y HN 0.696 nan 8.280 nan 0.000 0.467 96 C N 0.662 119.840 119.300 -0.203 0.000 2.411 96 C HA 1.035 5.494 4.460 -0.002 0.000 0.330 96 C C -0.142 174.692 174.990 -0.259 0.000 1.224 96 C CA -0.786 57.865 59.018 -0.611 0.000 1.770 96 C CB 0.222 27.325 27.740 -1.062 0.000 2.297 96 C HN 1.030 nan 8.230 nan 0.000 0.507 97 A N 2.735 125.396 122.820 -0.266 0.000 2.594 97 A HA 0.811 5.130 4.320 -0.002 0.000 0.295 97 A C -0.853 176.570 177.584 -0.268 0.000 1.071 97 A CA -0.624 51.193 52.037 -0.367 0.000 0.685 97 A CB 1.161 19.547 19.000 -1.023 0.000 1.285 97 A HN 0.854 nan 8.150 nan 0.000 0.405 98 R N 0.348 120.662 120.500 -0.310 0.000 2.390 98 R HA 0.498 4.837 4.340 -0.002 0.000 0.291 98 R C 0.053 176.140 176.300 -0.355 0.000 1.070 98 R CA 0.363 56.119 56.100 -0.572 0.000 1.014 98 R CB 1.368 31.292 30.300 -0.628 0.000 1.007 98 R HN 0.956 nan 8.270 nan 0.000 0.466 99 G N 0.605 109.153 108.800 -0.420 0.000 2.702 99 G HA2 0.518 4.477 3.960 -0.002 0.000 0.295 99 G HA3 0.518 4.477 3.960 -0.002 0.000 0.295 99 G C -0.073 174.642 174.900 -0.308 0.000 1.446 99 G CA -0.160 44.762 45.100 -0.296 0.000 0.983 99 G HN 0.665 nan 8.290 nan 0.000 0.520 100 G N 0.820 109.452 108.800 -0.279 0.000 2.574 100 G HA2 0.341 4.300 3.960 -0.002 0.000 0.158 100 G HA3 0.341 4.300 3.960 -0.002 0.000 0.158 100 G C 0.536 175.333 174.900 -0.171 0.000 1.494 100 G CA 0.628 45.667 45.100 -0.102 0.000 0.742 100 G HN 1.063 nan 8.290 nan 0.000 0.718 101 T N 0.007 114.466 114.554 -0.158 0.000 3.629 101 T HA 0.561 4.910 4.350 -0.002 0.000 0.317 101 T C 0.797 175.371 174.700 -0.209 0.000 1.690 101 T CA 0.625 62.630 62.100 -0.158 0.000 1.276 101 T CB 0.068 68.874 68.868 -0.104 0.000 1.205 101 T HN 1.944 nan 8.240 nan 0.000 0.824 102 G N 1.792 110.403 108.800 -0.315 0.000 2.627 102 G HA2 -0.087 3.872 3.960 -0.002 0.000 0.214 102 G HA3 -0.087 3.872 3.960 -0.002 0.000 0.214 102 G C -0.800 173.810 174.900 -0.483 0.000 1.331 102 G CA -1.125 43.746 45.100 -0.383 0.000 0.891 102 G HN 0.544 nan 8.290 nan 0.000 0.539 103 F N 1.741 121.660 119.950 -0.052 0.000 2.385 103 F HA 0.476 5.002 4.527 -0.001 0.000 0.360 103 F C 1.853 177.642 175.800 -0.017 0.000 1.122 103 F CA 0.170 58.099 58.000 -0.118 0.000 1.090 103 F CB 1.984 40.907 39.000 -0.128 0.000 1.150 103 F HN 0.771 nan 8.300 nan 0.000 0.472 104 T N -0.068 114.466 114.554 -0.033 0.000 2.904 104 T HA 0.049 4.398 4.350 -0.002 0.000 0.243 104 T C 0.062 174.623 174.700 -0.232 0.000 1.024 104 T CA 0.541 62.521 62.100 -0.200 0.000 1.158 104 T CB -0.227 68.385 68.868 -0.427 0.000 0.867 104 T HN 0.243 nan 8.240 nan 0.000 0.429 105 Y N 0.914 121.192 120.300 -0.036 0.000 2.369 105 Y HA 0.532 5.081 4.550 -0.002 0.000 0.337 105 Y C -0.765 175.160 175.900 0.041 0.000 0.961 105 Y CA -1.896 56.219 58.100 0.026 0.000 1.186 105 Y CB 0.481 38.901 38.460 -0.067 0.000 1.139 105 Y HN 0.257 nan 8.280 nan 0.000 0.494 106 W N 1.623 122.951 121.300 0.045 0.000 2.448 106 W HA 0.650 5.309 4.660 -0.002 0.000 0.339 106 W C 0.586 177.154 176.519 0.083 0.000 1.124 106 W CA -0.874 56.471 57.345 0.000 0.000 1.262 106 W CB 1.243 30.614 29.460 -0.147 0.000 1.251 106 W HN 0.625 nan 8.180 nan 0.000 0.597 107 G N 0.374 109.383 108.800 0.349 0.000 2.504 107 G HA2 0.437 4.396 3.960 -0.002 0.000 0.288 107 G HA3 0.437 4.396 3.960 -0.002 0.000 0.288 107 G C 0.793 175.931 174.900 0.397 0.000 1.182 107 G CA -0.142 45.135 45.100 0.293 0.000 0.894 107 G HN 0.732 nan 8.290 nan 0.000 0.521 108 A N -0.309 122.658 122.820 0.245 0.000 1.986 108 A HA 0.363 4.682 4.320 -0.002 0.000 0.220 108 A C 1.741 179.450 177.584 0.209 0.000 1.171 108 A CA 1.926 54.089 52.037 0.209 0.000 0.640 108 A CB -1.014 18.051 19.000 0.107 0.000 0.811 108 A HN 2.671 nan 8.150 nan 0.000 0.451 109 G N -1.783 107.085 108.800 0.113 0.000 3.399 109 G HA2 0.074 4.033 3.960 -0.002 0.000 0.685 109 G HA3 0.074 4.033 3.960 -0.002 0.000 0.685 109 G C -0.188 174.590 174.900 -0.203 0.000 0.952 109 G CA 0.111 45.009 45.100 -0.338 0.000 0.793 109 G HN 1.045 nan 8.290 nan 0.000 0.492 110 T N 2.275 116.767 114.554 -0.104 0.000 2.795 110 T HA 0.580 4.929 4.350 -0.002 0.000 0.282 110 T C 0.451 175.138 174.700 -0.022 0.000 0.980 110 T CA -0.556 61.520 62.100 -0.040 0.000 1.012 110 T CB 0.961 69.837 68.868 0.013 0.000 0.936 110 T HN 1.245 nan 8.240 nan 0.000 0.457 111 L N 6.741 127.942 121.223 -0.038 0.000 2.331 111 L HA 0.621 4.960 4.340 -0.002 0.000 0.278 111 L C -0.947 175.941 176.870 0.030 0.000 1.106 111 L CA 0.098 54.932 54.840 -0.011 0.000 0.824 111 L CB 0.883 42.915 42.059 -0.045 0.000 1.142 111 L HN 0.454 nan 8.230 nan 0.000 0.443 112 V N 3.865 123.844 119.914 0.109 0.000 2.487 112 V HA 0.488 4.607 4.120 -0.002 0.000 0.298 112 V C -0.038 176.118 176.094 0.104 0.000 1.028 112 V CA -0.582 61.774 62.300 0.093 0.000 0.860 112 V CB 1.695 33.579 31.823 0.102 0.000 0.991 112 V HN 0.815 nan 8.190 nan 0.000 0.427 113 T N 4.005 118.595 114.554 0.060 0.000 2.779 113 T HA 0.477 4.826 4.350 -0.002 0.000 0.280 113 T C -0.272 174.501 174.700 0.121 0.000 0.987 113 T CA -0.293 61.861 62.100 0.091 0.000 0.966 113 T CB 1.552 70.437 68.868 0.028 0.000 0.933 113 T HN 0.365 nan 8.240 nan 0.000 0.442 114 V N 3.769 123.772 119.914 0.148 0.000 2.259 114 V HA 0.552 4.671 4.120 -0.002 0.000 0.267 114 V C 0.130 176.320 176.094 0.160 0.000 1.051 114 V CA -0.239 62.140 62.300 0.132 0.000 0.830 114 V CB 0.708 32.600 31.823 0.114 0.000 1.080 114 V HN 0.879 nan 8.190 nan 0.000 0.467 115 S N 2.977 118.790 115.700 0.189 0.000 2.569 115 S HA 0.723 5.192 4.470 -0.002 0.000 0.280 115 S C 0.850 175.516 174.600 0.109 0.000 1.111 115 S CA 0.211 58.522 58.200 0.185 0.000 0.887 115 S CB 2.158 65.575 63.200 0.362 0.000 1.095 115 S HN 0.741 nan 8.310 nan 0.000 0.476 116 A N 2.246 125.088 122.820 0.037 0.000 2.208 116 A HA 0.588 4.907 4.320 -0.002 0.000 0.209 116 A C 1.216 178.781 177.584 -0.031 0.000 1.161 116 A CA 0.808 52.848 52.037 0.005 0.000 0.782 116 A CB -0.900 18.093 19.000 -0.013 0.000 0.816 116 A HN 1.141 nan 8.150 nan 0.000 0.477 117 A N -0.194 122.568 122.820 -0.096 0.000 2.307 117 A HA 0.571 4.890 4.320 -0.002 0.000 0.271 117 A C 0.614 178.161 177.584 -0.061 0.000 1.188 117 A CA 0.431 52.325 52.037 -0.239 0.000 0.810 117 A CB -0.200 18.305 19.000 -0.827 0.000 1.123 117 A HN 1.473 nan 8.150 nan 0.000 0.509 118 A N -1.507 121.278 122.820 -0.057 0.000 2.469 118 A HA 0.660 4.979 4.320 -0.002 0.000 0.299 118 A C -0.053 177.671 177.584 0.233 0.000 1.098 118 A CA -0.379 51.713 52.037 0.092 0.000 0.737 118 A CB 0.657 19.681 19.000 0.041 0.000 1.312 118 A HN 0.831 nan 8.150 nan 0.000 0.414 119 T N 2.704 117.402 114.554 0.240 0.000 2.769 119 T HA 0.458 4.807 4.350 -0.002 0.000 0.293 119 T C -0.045 174.795 174.700 0.232 0.000 0.931 119 T CA 0.513 62.786 62.100 0.288 0.000 1.139 119 T CB -0.354 68.633 68.868 0.199 0.000 0.881 119 T HN 0.679 nan 8.240 nan 0.000 0.532 120 T N 4.490 119.212 114.554 0.280 0.000 2.809 120 T HA 0.485 4.834 4.350 -0.002 0.000 0.284 120 T C -2.697 172.101 174.700 0.163 0.000 0.992 120 T CA -1.951 60.258 62.100 0.183 0.000 0.957 120 T CB 1.758 70.711 68.868 0.141 0.000 0.942 120 T HN 0.254 nan 8.240 nan 0.000 0.439 121 P HA 0.263 nan 4.420 nan 0.000 0.272 121 P C -2.596 174.688 177.300 -0.027 0.000 1.230 121 P CA -1.458 61.670 63.100 0.046 0.000 0.788 121 P CB -0.078 31.664 31.700 0.070 0.000 0.949 122 P HA 0.115 nan 4.420 nan 0.000 0.276 122 P C -0.588 176.650 177.300 -0.102 0.000 1.244 122 P CA -0.159 62.910 63.100 -0.053 0.000 0.801 122 P CB 0.561 32.172 31.700 -0.148 0.000 1.006 123 S N 0.780 116.395 115.700 -0.142 0.000 2.448 123 S HA 0.278 4.747 4.470 -0.002 0.000 0.320 123 S C -0.190 174.088 174.600 -0.537 0.000 1.071 123 S CA -0.660 57.319 58.200 -0.368 0.000 1.113 123 S CB 0.662 63.638 63.200 -0.373 0.000 0.972 123 S HN 0.396 nan 8.310 nan 0.000 0.465 124 V N 6.116 125.740 119.914 -0.483 0.000 2.394 124 V HA 0.586 4.705 4.120 -0.002 0.000 0.282 124 V C -1.786 174.088 176.094 -0.368 0.000 1.031 124 V CA -0.287 61.811 62.300 -0.336 0.000 0.881 124 V CB 0.457 32.169 31.823 -0.185 0.000 0.982 124 V HN 0.767 nan 8.190 nan 0.000 0.451 125 Y N 7.555 127.871 120.300 0.026 0.000 2.409 125 Y HA 0.629 5.178 4.550 -0.001 0.000 0.343 125 Y C -2.255 173.672 175.900 0.045 0.000 0.973 125 Y CA -2.973 55.147 58.100 0.034 0.000 1.064 125 Y CB 2.217 40.701 38.460 0.041 0.000 1.207 125 Y HN 0.495 nan 8.280 nan 0.000 0.452 126 P HA 0.294 nan 4.420 nan 0.000 0.292 126 P C -0.993 176.402 177.300 0.158 0.000 1.287 126 P CA -0.236 62.962 63.100 0.162 0.000 0.800 126 P CB 1.482 33.259 31.700 0.129 0.000 0.945 127 L N 3.094 124.421 121.223 0.173 0.000 2.272 127 L HA 0.564 4.902 4.340 -0.002 0.000 0.284 127 L C 0.663 177.607 176.870 0.123 0.000 1.045 127 L CA -0.614 54.310 54.840 0.140 0.000 0.842 127 L CB 1.007 43.157 42.059 0.152 0.000 1.224 127 L HN 0.381 nan 8.230 nan 0.000 0.430 128 A N 5.731 128.606 122.820 0.090 0.000 2.320 128 A HA 0.886 5.205 4.320 -0.002 0.000 0.334 128 A C -2.348 175.267 177.584 0.051 0.000 1.147 128 A CA -1.317 50.763 52.037 0.072 0.000 0.820 128 A CB 0.707 19.745 19.000 0.064 0.000 1.218 128 A HN 0.456 nan 8.150 nan 0.000 0.482 129 P HA 0.375 nan 4.420 nan 0.000 0.278 129 P C -0.159 177.155 177.300 0.024 0.000 1.238 129 P CA 0.018 63.135 63.100 0.029 0.000 0.794 129 P CB 1.461 33.176 31.700 0.024 0.000 0.955 130 G N -0.022 108.789 108.800 0.018 0.000 3.205 130 G HA2 0.440 4.398 3.960 -0.002 0.000 0.343 130 G HA3 0.440 4.398 3.960 -0.002 0.000 0.343 130 G C -0.531 174.375 174.900 0.011 0.000 1.305 130 G CA -0.436 44.672 45.100 0.014 0.000 1.120 130 G HN 0.582 nan 8.290 nan 0.000 0.472 131 S N 0.850 116.557 115.700 0.010 0.000 2.742 131 S HA 0.568 5.037 4.470 -0.002 0.000 0.159 131 S C 0.433 175.038 174.600 0.008 0.000 0.676 131 S CA 0.710 58.915 58.200 0.008 0.000 0.897 131 S CB -0.818 62.386 63.200 0.007 0.000 1.530 131 S HN 2.441 nan 8.310 nan 0.000 0.465 132 A N 2.412 125.237 122.820 0.008 0.000 5.823 132 A HA 0.104 4.422 4.320 -0.002 0.000 0.273 132 A C 0.774 178.363 177.584 0.008 0.000 2.094 132 A CA 0.542 52.583 52.037 0.007 0.000 0.713 132 A CB -1.788 17.215 19.000 0.006 0.000 1.132 132 A HN 2.328 nan 8.150 nan 0.000 0.363 133 A N -0.495 122.329 122.820 0.007 0.000 3.202 133 A HA 0.749 5.067 4.320 -0.002 0.000 0.258 133 A C 1.105 178.693 177.584 0.006 0.000 1.572 133 A CA 1.583 53.625 52.037 0.008 0.000 1.241 133 A CB -1.877 17.127 19.000 0.007 0.000 1.127 133 A HN 2.757 nan 8.150 nan 0.000 0.648 134 A N -0.942 121.882 122.820 0.007 0.000 6.137 134 A HA 0.255 4.574 4.320 -0.002 0.000 0.218 134 A C 1.094 178.681 177.584 0.005 0.000 2.421 134 A CA 0.274 52.315 52.037 0.006 0.000 0.693 134 A CB -1.522 17.480 19.000 0.003 0.000 0.817 134 A HN 2.084 nan 8.150 nan 0.000 0.338 135 A N -1.833 120.989 122.820 0.003 0.000 2.283 135 A HA 0.903 5.222 4.320 -0.002 0.000 0.225 135 A C 1.688 179.273 177.584 0.002 0.000 2.109 135 A CA 1.945 53.984 52.037 0.003 0.000 0.889 135 A CB -1.023 17.979 19.000 0.003 0.000 1.437 135 A HN 2.765 nan 8.150 nan 0.000 0.595 136 A N -1.396 121.424 122.820 0.001 0.000 3.696 136 A HA 0.665 4.984 4.320 -0.002 0.000 0.156 136 A C 1.348 178.931 177.584 -0.001 0.000 1.732 136 A CA 0.501 52.538 52.037 -0.000 0.000 1.004 136 A CB -0.601 18.399 19.000 -0.000 0.000 1.799 136 A HN 1.366 nan 8.150 nan 0.000 0.665 137 A N -1.068 121.751 122.820 -0.002 0.000 2.327 137 A HA 0.508 4.826 4.320 -0.002 0.000 0.228 137 A C 0.289 177.869 177.584 -0.007 0.000 1.275 137 A CA 0.338 52.373 52.037 -0.004 0.000 0.875 137 A CB -0.459 18.539 19.000 -0.004 0.000 0.925 137 A HN 0.447 nan 8.150 nan 0.000 0.493 138 M N 0.477 120.073 119.600 -0.007 0.000 2.326 138 M HA 0.417 4.896 4.480 -0.002 0.000 0.292 138 M C -1.552 174.741 176.300 -0.011 0.000 1.081 138 M CA -0.359 54.934 55.300 -0.011 0.000 0.919 138 M CB 1.964 34.559 32.600 -0.009 0.000 1.634 138 M HN -0.105 nan 8.290 nan 0.000 0.451 139 V N 1.950 121.853 119.914 -0.019 0.000 2.604 139 V HA 0.578 4.697 4.120 -0.002 0.000 0.305 139 V C -0.076 175.998 176.094 -0.034 0.000 1.043 139 V CA -0.566 61.723 62.300 -0.018 0.000 0.888 139 V CB 2.171 33.985 31.823 -0.015 0.000 0.995 139 V HN 0.859 nan 8.190 nan 0.000 0.429 140 T N 6.155 120.695 114.554 -0.022 0.000 2.788 140 T HA 0.666 5.015 4.350 -0.002 0.000 0.296 140 T C -0.468 174.220 174.700 -0.020 0.000 1.009 140 T CA -0.212 61.868 62.100 -0.032 0.000 0.949 140 T CB 0.584 69.453 68.868 0.002 0.000 0.946 140 T HN 0.267 nan 8.240 nan 0.000 0.453 141 L N 2.446 123.630 121.223 -0.064 0.000 2.358 141 L HA 0.942 5.281 4.340 -0.002 0.000 0.268 141 L C 0.899 177.797 176.870 0.046 0.000 1.032 141 L CA -0.289 54.553 54.840 0.004 0.000 0.805 141 L CB 1.262 43.327 42.059 0.011 0.000 1.253 141 L HN 0.733 nan 8.230 nan 0.000 0.452 142 G N -1.459 107.473 108.800 0.219 0.000 2.727 142 G HA2 0.595 4.554 3.960 -0.002 0.000 0.289 142 G HA3 0.595 4.554 3.960 -0.002 0.000 0.289 142 G C -2.117 173.057 174.900 0.456 0.000 1.418 142 G CA -0.447 44.874 45.100 0.369 0.000 0.818 142 G HN 0.671 nan 8.290 nan 0.000 0.486 143 C N 0.618 120.162 119.300 0.407 0.000 2.752 143 C HA 0.608 5.067 4.460 -0.002 0.000 0.360 143 C C -1.113 173.994 174.990 0.194 0.000 1.081 143 C CA -0.790 58.371 59.018 0.238 0.000 1.272 143 C CB 0.608 28.383 27.740 0.058 0.000 1.754 143 C HN 0.756 nan 8.230 nan 0.000 0.483 144 L N 7.370 128.704 121.223 0.184 0.000 2.262 144 L HA 0.620 4.959 4.340 -0.002 0.000 0.288 144 L C -0.717 176.238 176.870 0.141 0.000 1.035 144 L CA 0.156 55.110 54.840 0.191 0.000 0.820 144 L CB 1.338 43.536 42.059 0.232 0.000 1.204 144 L HN 0.540 nan 8.230 nan 0.000 0.424 145 V N 6.581 126.568 119.914 0.122 0.000 2.259 145 V HA 0.300 4.419 4.120 -0.002 0.000 0.267 145 V C 0.307 176.511 176.094 0.183 0.000 1.051 145 V CA -0.641 61.707 62.300 0.080 0.000 0.830 145 V CB 0.810 32.662 31.823 0.048 0.000 1.080 145 V HN 0.793 nan 8.190 nan 0.000 0.467 146 K N 2.449 122.925 120.400 0.126 0.000 2.221 146 K HA 0.829 5.147 4.320 -0.002 0.000 0.243 146 K C 0.385 177.046 176.600 0.102 0.000 0.968 146 K CA -0.197 56.174 56.287 0.140 0.000 0.846 146 K CB 1.939 34.535 32.500 0.160 0.000 1.141 146 K HN 0.810 nan 8.250 nan 0.000 0.434 147 G N 2.038 110.858 108.800 0.034 0.000 2.438 147 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.272 147 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.272 147 G C -1.037 173.893 174.900 0.050 0.000 0.991 147 G CA 0.665 45.770 45.100 0.008 0.000 1.348 147 G HN 0.883 nan 8.290 nan 0.000 0.483 148 Y N -0.784 119.544 120.300 0.047 0.000 2.544 148 Y HA 0.834 5.383 4.550 -0.002 0.000 0.342 148 Y C -1.209 174.794 175.900 0.171 0.000 1.062 148 Y CA -3.495 54.562 58.100 -0.072 0.000 1.023 148 Y CB 1.183 39.382 38.460 -0.434 0.000 1.308 148 Y HN 0.527 nan 8.280 nan 0.000 0.457 149 F N 5.156 125.246 119.950 0.233 0.000 2.574 149 F HA 0.816 5.341 4.527 -0.003 0.000 0.313 149 F C -2.978 173.072 175.800 0.416 0.000 1.130 149 F CA -1.934 56.260 58.000 0.323 0.000 0.936 149 F CB 2.848 41.971 39.000 0.205 0.000 1.219 149 F HN 0.475 nan 8.300 nan 0.000 0.445 150 P HA 0.295 nan 4.420 nan 0.000 0.332 150 P C -1.094 176.129 177.300 -0.128 0.000 1.256 150 P CA -0.441 62.275 63.100 -0.641 0.000 0.819 150 P CB 1.617 32.661 31.700 -1.094 0.000 1.377 151 E N 0.393 120.318 120.200 -0.458 0.000 2.404 151 E HA 0.195 4.544 4.350 -0.002 0.000 0.261 151 E C -1.704 174.785 176.600 -0.186 0.000 1.074 151 E CA -0.687 55.540 56.400 -0.288 0.000 0.917 151 E CB -0.207 29.224 29.700 -0.447 0.000 0.965 151 E HN 0.408 nan 8.360 nan 0.000 0.433 152 P HA 0.413 nan 4.420 nan 0.000 0.319 152 P C -0.942 176.274 177.300 -0.140 0.000 1.291 152 P CA -0.555 62.472 63.100 -0.122 0.000 0.817 152 P CB 1.391 33.029 31.700 -0.103 0.000 1.349 153 V N -4.785 115.028 119.914 -0.169 0.000 3.078 153 V HA 0.802 4.920 4.120 -0.002 0.000 0.311 153 V C -1.049 174.960 176.094 -0.142 0.000 1.138 153 V CA -0.511 61.661 62.300 -0.213 0.000 1.007 153 V CB 1.570 33.141 31.823 -0.419 0.000 1.045 153 V HN 0.523 nan 8.190 nan 0.000 0.432 154 T N 2.522 116.996 114.554 -0.133 0.000 2.840 154 T HA 0.710 5.059 4.350 -0.002 0.000 0.287 154 T C -0.701 173.924 174.700 -0.125 0.000 0.991 154 T CA -0.376 61.661 62.100 -0.105 0.000 0.964 154 T CB 1.447 70.262 68.868 -0.087 0.000 0.954 154 T HN 0.819 nan 8.240 nan 0.000 0.438 155 V N 3.638 123.478 119.914 -0.123 0.000 2.628 155 V HA 0.876 4.995 4.120 -0.002 0.000 0.306 155 V C 0.341 176.328 176.094 -0.179 0.000 1.045 155 V CA -0.711 61.474 62.300 -0.192 0.000 0.905 155 V CB 2.036 33.734 31.823 -0.209 0.000 0.997 155 V HN 1.116 nan 8.190 nan 0.000 0.436 156 T N -0.363 114.032 114.554 -0.265 0.000 2.812 156 T HA 0.689 5.038 4.350 -0.002 0.000 0.294 156 T C -1.810 172.714 174.700 -0.293 0.000 1.159 156 T CA -0.748 61.264 62.100 -0.146 0.000 1.008 156 T CB 1.833 70.665 68.868 -0.060 0.000 1.289 156 T HN 0.453 nan 8.240 nan 0.000 0.514 157 W N 0.847 122.135 121.300 -0.020 0.000 2.475 157 W HA 0.567 5.226 4.660 -0.000 0.000 0.320 157 W C -0.132 176.380 176.519 -0.011 0.000 1.022 157 W CA -0.272 57.065 57.345 -0.013 0.000 1.240 157 W CB 0.762 30.214 29.460 -0.013 0.000 1.328 157 W HN 0.964 nan 8.180 nan 0.000 0.439 158 N N 2.003 120.812 118.700 0.181 0.000 2.740 158 N HA -0.256 4.483 4.740 -0.002 0.000 0.248 158 N C 0.327 175.877 175.510 0.066 0.000 1.062 158 N CA 1.516 54.633 53.050 0.112 0.000 0.704 158 N CB -1.435 37.129 38.487 0.129 0.000 0.968 158 N HN 0.461 nan 8.380 nan 0.000 0.547 159 S N -3.262 112.459 115.700 0.035 0.000 3.261 159 S HA -0.155 4.314 4.470 -0.002 0.000 0.287 159 S C 1.389 176.004 174.600 0.026 0.000 1.281 159 S CA 1.692 59.901 58.200 0.015 0.000 1.053 159 S CB -1.505 61.702 63.200 0.011 0.000 1.251 159 S HN 1.740 nan 8.310 nan 0.000 0.659 160 G N -0.945 107.887 108.800 0.053 0.000 2.184 160 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.206 160 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.206 160 G C 0.724 175.654 174.900 0.049 0.000 0.995 160 G CA 0.682 45.812 45.100 0.051 0.000 0.651 160 G HN 0.746 nan 8.290 nan 0.000 0.511 161 S N -0.113 115.620 115.700 0.054 0.000 2.357 161 S HA 0.133 4.602 4.470 -0.002 0.000 0.221 161 S C 1.320 175.944 174.600 0.040 0.000 1.031 161 S CA 0.596 58.820 58.200 0.040 0.000 0.982 161 S CB -0.122 63.102 63.200 0.039 0.000 0.853 161 S HN 0.424 nan 8.310 nan 0.000 0.458 162 L N 3.400 124.665 121.223 0.069 0.000 2.451 162 L HA 0.108 4.447 4.340 -0.002 0.000 0.272 162 L C 0.981 177.875 176.870 0.040 0.000 1.258 162 L CA -0.361 54.504 54.840 0.041 0.000 1.132 162 L CB -0.250 41.852 42.059 0.072 0.000 1.361 162 L HN 0.319 nan 8.230 nan 0.000 0.438 163 S N -1.605 114.099 115.700 0.006 0.000 2.535 163 S HA 0.093 4.562 4.470 -0.002 0.000 0.214 163 S C 0.649 175.222 174.600 -0.044 0.000 0.980 163 S CA -0.215 57.985 58.200 -0.001 0.000 0.907 163 S CB 0.258 63.459 63.200 0.001 0.000 0.790 163 S HN 0.535 nan 8.310 nan 0.000 0.510 164 S N -0.483 115.174 115.700 -0.072 0.000 2.570 164 S HA 0.722 5.191 4.470 -0.002 0.000 0.286 164 S C 0.607 175.115 174.600 -0.153 0.000 1.099 164 S CA -0.140 57.997 58.200 -0.105 0.000 0.913 164 S CB 1.204 64.359 63.200 -0.074 0.000 1.085 164 S HN 1.351 nan 8.310 nan 0.000 0.480 165 G N 0.120 108.804 108.800 -0.193 0.000 2.137 165 G HA2 -0.160 3.798 3.960 -0.002 0.000 0.237 165 G HA3 -0.160 3.798 3.960 -0.002 0.000 0.237 165 G C -0.214 174.499 174.900 -0.312 0.000 1.002 165 G CA 0.041 45.015 45.100 -0.210 0.000 0.702 165 G HN 1.243 nan 8.290 nan 0.000 0.515 166 V N 1.495 121.178 119.914 -0.384 0.000 2.581 166 V HA 0.720 4.839 4.120 -0.002 0.000 0.303 166 V C -0.110 175.678 176.094 -0.511 0.000 1.041 166 V CA -0.904 61.184 62.300 -0.354 0.000 0.907 166 V CB 1.866 33.593 31.823 -0.160 0.000 0.994 166 V HN 0.372 nan 8.190 nan 0.000 0.442 167 H N 1.756 120.747 119.070 -0.133 0.000 3.018 167 H HA 0.388 4.943 4.556 -0.002 0.000 0.334 167 H C -0.864 174.202 175.328 -0.436 0.000 0.983 167 H CA -0.399 55.458 56.048 -0.319 0.000 1.363 167 H CB 2.176 31.697 29.762 -0.402 0.000 1.668 167 H HN 0.566 nan 8.280 nan 0.000 0.513 168 T N 4.678 119.061 114.554 -0.286 0.000 2.770 168 T HA 0.337 4.686 4.350 -0.002 0.000 0.283 168 T C 0.052 174.571 174.700 -0.302 0.000 0.988 168 T CA -0.541 61.442 62.100 -0.195 0.000 0.957 168 T CB 0.233 69.087 68.868 -0.024 0.000 0.930 168 T HN 0.154 nan 8.240 nan 0.000 0.443 169 F N 3.494 123.529 119.950 0.142 0.000 2.394 169 F HA 0.414 4.939 4.527 -0.002 0.000 0.340 169 F C -1.804 174.062 175.800 0.110 0.000 1.105 169 F CA -2.664 55.405 58.000 0.115 0.000 1.124 169 F CB 0.079 39.142 39.000 0.105 0.000 1.145 169 F HN 0.319 nan 8.300 nan 0.000 0.505 170 P HA 0.070 nan 4.420 nan 0.000 0.265 170 P C -0.691 176.742 177.300 0.221 0.000 1.187 170 P CA 0.008 63.231 63.100 0.205 0.000 0.766 170 P CB 0.458 32.265 31.700 0.179 0.000 0.820 171 A N 2.823 125.774 122.820 0.219 0.000 2.351 171 A HA 0.510 4.829 4.320 -0.002 0.000 0.257 171 A C -0.090 177.650 177.584 0.260 0.000 1.087 171 A CA -0.172 52.024 52.037 0.265 0.000 0.798 171 A CB 0.150 19.340 19.000 0.318 0.000 1.033 171 A HN 0.438 nan 8.150 nan 0.000 0.488 172 V N 0.277 120.317 119.914 0.209 0.000 2.709 172 V HA 0.575 4.693 4.120 -0.002 0.000 0.308 172 V C -0.271 175.824 176.094 0.002 0.000 1.062 172 V CA -0.820 61.545 62.300 0.109 0.000 0.901 172 V CB 1.335 33.195 31.823 0.061 0.000 1.003 172 V HN 0.872 nan 8.190 nan 0.000 0.425 173 L N 3.540 124.664 121.223 -0.165 0.000 2.369 173 L HA 0.373 4.712 4.340 -0.002 0.000 0.279 173 L C 0.638 177.382 176.870 -0.210 0.000 1.108 173 L CA 0.057 54.653 54.840 -0.406 0.000 0.852 173 L CB 0.967 42.699 42.059 -0.545 0.000 1.169 173 L HN 1.006 nan 8.230 nan 0.000 0.452 174 Q N 4.889 124.583 119.800 -0.178 0.000 2.963 174 Q HA 0.146 4.485 4.340 -0.002 0.000 0.262 174 Q C 0.487 176.420 176.000 -0.110 0.000 1.318 174 Q CA 0.516 56.256 55.803 -0.105 0.000 1.089 174 Q CB 0.458 29.158 28.738 -0.064 0.000 1.424 174 Q HN 0.984 nan 8.270 nan 0.000 0.560 175 S N 1.590 117.219 115.700 -0.117 0.000 4.157 175 S HA -0.294 4.175 4.470 -0.002 0.000 0.287 175 S C 0.589 175.101 174.600 -0.148 0.000 1.865 175 S CA 1.067 59.202 58.200 -0.110 0.000 4.248 175 S CB -1.728 61.420 63.200 -0.085 0.000 0.203 175 S HN 0.913 nan 8.310 nan 0.000 0.454 176 A N 1.125 123.845 122.820 -0.166 0.000 2.545 176 A HA 0.601 4.919 4.320 -0.002 0.000 0.263 176 A C -0.085 177.339 177.584 -0.265 0.000 1.202 176 A CA 0.657 52.543 52.037 -0.252 0.000 0.959 176 A CB -0.014 18.836 19.000 -0.250 0.000 1.124 176 A HN 1.284 nan 8.150 nan 0.000 0.543 177 L N -4.753 116.384 121.223 -0.143 0.000 2.600 177 L HA 0.795 5.134 4.340 -0.002 0.000 0.257 177 L C -1.004 175.778 176.870 -0.147 0.000 1.048 177 L CA -1.754 53.096 54.840 0.018 0.000 0.869 177 L CB -0.051 42.029 42.059 0.035 0.000 1.482 177 L HN 0.038 nan 8.230 nan 0.000 0.408 178 Y N -1.378 118.750 120.300 -0.287 0.000 2.458 178 Y HA 0.855 5.404 4.550 -0.002 0.000 0.322 178 Y C 0.271 175.898 175.900 -0.455 0.000 1.259 178 Y CA -0.770 57.085 58.100 -0.409 0.000 1.302 178 Y CB 1.957 40.090 38.460 -0.546 0.000 1.314 178 Y HN 0.630 nan 8.280 nan 0.000 0.509 179 T N 3.070 117.622 114.554 -0.004 0.000 2.971 179 T HA 0.594 4.943 4.350 -0.002 0.000 0.304 179 T C -1.479 173.337 174.700 0.192 0.000 1.038 179 T CA -0.684 61.466 62.100 0.084 0.000 1.007 179 T CB 1.120 70.031 68.868 0.072 0.000 1.055 179 T HN 0.632 nan 8.240 nan 0.000 0.451 180 L N 2.205 123.585 121.223 0.262 0.000 2.393 180 L HA 0.954 5.293 4.340 -0.002 0.000 0.260 180 L C -0.908 176.103 176.870 0.235 0.000 1.002 180 L CA -0.474 54.525 54.840 0.264 0.000 0.818 180 L CB 2.146 44.381 42.059 0.294 0.000 1.369 180 L HN 0.808 nan 8.230 nan 0.000 0.412 181 S N 1.332 117.198 115.700 0.276 0.000 2.651 181 S HA 0.829 5.298 4.470 -0.002 0.000 0.279 181 S C -0.945 173.887 174.600 0.387 0.000 1.148 181 S CA -0.605 57.773 58.200 0.298 0.000 0.837 181 S CB 1.724 65.096 63.200 0.287 0.000 1.138 181 S HN 0.861 nan 8.310 nan 0.000 0.478 182 S N 0.584 116.520 115.700 0.393 0.000 2.592 182 S HA 0.633 5.102 4.470 -0.002 0.000 0.275 182 S C -0.743 174.180 174.600 0.539 0.000 1.169 182 S CA -0.217 58.228 58.200 0.409 0.000 0.958 182 S CB 1.295 64.697 63.200 0.337 0.000 1.095 182 S HN 1.449 nan 8.310 nan 0.000 0.471 183 S N 3.153 119.096 115.700 0.405 0.000 2.713 183 S HA 0.892 5.361 4.470 -0.002 0.000 0.283 183 S C -0.619 173.940 174.600 -0.067 0.000 1.161 183 S CA -0.422 57.925 58.200 0.245 0.000 0.999 183 S CB 1.592 64.957 63.200 0.275 0.000 1.039 183 S HN 1.517 nan 8.310 nan 0.000 0.548 184 V N 1.637 121.339 119.914 -0.353 0.000 2.817 184 V HA 0.635 4.754 4.120 -0.002 0.000 0.303 184 V C -1.220 174.658 176.094 -0.359 0.000 1.151 184 V CA -0.207 61.713 62.300 -0.634 0.000 0.929 184 V CB 1.988 32.869 31.823 -1.570 0.000 1.030 184 V HN 1.120 nan 8.190 nan 0.000 0.427 185 T N 6.204 120.615 114.554 -0.239 0.000 2.807 185 T HA 0.790 5.138 4.350 -0.002 0.000 0.279 185 T C -0.455 174.164 174.700 -0.134 0.000 0.993 185 T CA -0.279 61.740 62.100 -0.135 0.000 0.970 185 T CB 1.408 70.246 68.868 -0.051 0.000 0.950 185 T HN 1.344 nan 8.240 nan 0.000 0.441 186 V N 0.536 120.388 119.914 -0.103 0.000 3.181 186 V HA 0.845 4.964 4.120 -0.002 0.000 0.308 186 V C -2.968 173.098 176.094 -0.047 0.000 1.214 186 V CA -3.061 59.192 62.300 -0.078 0.000 1.053 186 V CB 2.027 33.799 31.823 -0.084 0.000 1.069 186 V HN 0.577 nan 8.190 nan 0.000 0.441 187 P HA 0.191 nan 4.420 nan 0.000 0.274 187 P C 0.816 178.106 177.300 -0.017 0.000 1.237 187 P CA 0.374 63.461 63.100 -0.022 0.000 0.793 187 P CB 1.355 33.044 31.700 -0.017 0.000 0.977 188 S N 0.208 115.902 115.700 -0.011 0.000 2.474 188 S HA -0.128 4.341 4.470 -0.002 0.000 0.235 188 S C 1.724 176.322 174.600 -0.003 0.000 0.997 188 S CA 1.339 59.535 58.200 -0.006 0.000 0.949 188 S CB -1.281 61.917 63.200 -0.003 0.000 0.766 188 S HN 0.579 nan 8.310 nan 0.000 0.517 189 S N 3.008 118.706 115.700 -0.004 0.000 2.345 189 S HA 0.063 4.532 4.470 -0.002 0.000 0.219 189 S C -0.848 173.751 174.600 -0.000 0.000 1.031 189 S CA 0.560 58.759 58.200 -0.002 0.000 0.984 189 S CB -1.829 61.370 63.200 -0.002 0.000 0.874 189 S HN 0.604 nan 8.310 nan 0.000 0.451 190 P HA 0.356 nan 4.420 nan 0.000 0.243 190 P C 0.460 177.760 177.300 0.002 0.000 1.672 190 P CA -0.160 62.940 63.100 0.000 0.000 1.000 190 P CB 0.461 32.159 31.700 -0.003 0.000 1.562 191 R N 1.525 122.026 120.500 0.002 0.000 2.051 191 R HA 0.172 4.511 4.340 -0.002 0.000 0.218 191 R C -0.866 175.443 176.300 0.016 0.000 1.188 191 R CA 1.038 57.141 56.100 0.006 0.000 0.992 191 R CB -1.682 28.619 30.300 0.002 0.000 0.883 191 R HN 0.134 nan 8.270 nan 0.000 0.444 192 P HA 0.076 nan 4.420 nan 0.000 0.234 192 P C 1.107 178.417 177.300 0.018 0.000 1.175 192 P CA 0.937 64.049 63.100 0.019 0.000 0.801 192 P CB 0.164 31.873 31.700 0.016 0.000 0.891 193 S N 0.121 115.830 115.700 0.015 0.000 2.325 193 S HA 0.053 4.522 4.470 -0.002 0.000 0.213 193 S C 1.327 175.937 174.600 0.017 0.000 1.031 193 S CA 0.491 58.699 58.200 0.014 0.000 0.984 193 S CB -1.475 61.731 63.200 0.010 0.000 0.939 193 S HN 0.112 nan 8.310 nan 0.000 0.438 194 A N 2.224 125.054 122.820 0.017 0.000 2.425 194 A HA 0.516 4.835 4.320 -0.002 0.000 0.242 194 A C 0.540 178.142 177.584 0.029 0.000 1.077 194 A CA 0.178 52.227 52.037 0.021 0.000 0.781 194 A CB -0.145 18.865 19.000 0.018 0.000 1.020 194 A HN 0.794 nan 8.150 nan 0.000 0.494 195 T N -0.510 114.066 114.554 0.036 0.000 2.770 195 T HA 0.566 4.915 4.350 -0.002 0.000 0.283 195 T C -0.241 174.499 174.700 0.067 0.000 0.988 195 T CA -0.224 61.905 62.100 0.048 0.000 0.957 195 T CB 0.441 69.335 68.868 0.042 0.000 0.930 195 T HN 1.514 nan 8.240 nan 0.000 0.443 196 V N 1.058 121.027 119.914 0.092 0.000 2.612 196 V HA 0.910 5.029 4.120 -0.002 0.000 0.301 196 V C -0.300 175.903 176.094 0.183 0.000 1.046 196 V CA -0.532 61.858 62.300 0.149 0.000 0.946 196 V CB 1.418 33.341 31.823 0.166 0.000 1.003 196 V HN 1.035 nan 8.190 nan 0.000 0.459 197 T N 3.554 118.231 114.554 0.205 0.000 2.991 197 T HA 0.395 4.744 4.350 -0.002 0.000 0.303 197 T C -0.328 174.378 174.700 0.010 0.000 1.015 197 T CA -0.282 61.886 62.100 0.113 0.000 1.007 197 T CB 0.991 69.886 68.868 0.046 0.000 1.034 197 T HN 1.324 nan 8.240 nan 0.000 0.446 198 C N 3.761 122.943 119.300 -0.197 0.000 2.435 198 C HA 0.753 5.211 4.460 -0.002 0.000 0.375 198 C C -0.184 174.581 174.990 -0.374 0.000 1.281 198 C CA -0.860 57.760 59.018 -0.664 0.000 1.963 198 C CB -1.351 25.805 27.740 -0.975 0.000 2.490 198 C HN 0.890 nan 8.230 nan 0.000 0.557 199 N N 3.143 121.621 118.700 -0.369 0.000 2.442 199 N HA 0.613 5.351 4.740 -0.002 0.000 0.274 199 N C -0.972 174.399 175.510 -0.231 0.000 1.002 199 N CA -0.579 52.336 53.050 -0.224 0.000 0.910 199 N CB 1.813 40.210 38.487 -0.149 0.000 1.244 199 N HN 0.622 nan 8.380 nan 0.000 0.492 200 V N 0.449 120.248 119.914 -0.192 0.000 2.732 200 V HA 0.916 5.035 4.120 -0.002 0.000 0.310 200 V C -0.131 175.883 176.094 -0.134 0.000 1.053 200 V CA -0.902 61.291 62.300 -0.177 0.000 0.957 200 V CB 1.596 33.311 31.823 -0.181 0.000 1.018 200 V HN 0.822 nan 8.190 nan 0.000 0.452 201 A N 1.603 124.346 122.820 -0.128 0.000 2.375 201 A HA 0.577 4.896 4.320 -0.002 0.000 0.295 201 A C -0.757 176.773 177.584 -0.089 0.000 1.066 201 A CA -0.445 51.534 52.037 -0.097 0.000 0.722 201 A CB 0.780 19.724 19.000 -0.094 0.000 1.206 201 A HN 0.982 nan 8.150 nan 0.000 0.435 202 H N 4.848 123.806 119.070 -0.187 0.000 2.439 202 H HA 0.251 4.806 4.556 -0.003 0.000 0.239 202 H C -2.081 173.162 175.328 -0.141 0.000 1.432 202 H CA -1.908 54.008 56.048 -0.220 0.000 1.373 202 H CB 0.843 30.461 29.762 -0.240 0.000 1.463 202 H HN 0.380 nan 8.280 nan 0.000 0.530 203 P HA -0.313 nan 4.420 nan 0.000 0.218 203 P C 1.494 178.613 177.300 -0.302 0.000 1.132 203 P CA 2.773 65.723 63.100 -0.250 0.000 0.968 203 P CB 0.030 31.603 31.700 -0.211 0.000 0.783 204 A N -0.914 121.640 122.820 -0.443 0.000 2.104 204 A HA -0.251 4.068 4.320 -0.002 0.000 0.223 204 A C 2.075 179.532 177.584 -0.211 0.000 1.164 204 A CA 2.609 54.447 52.037 -0.332 0.000 0.659 204 A CB -1.381 17.402 19.000 -0.361 0.000 0.808 204 A HN 0.438 nan 8.150 nan 0.000 0.465 205 S N -3.617 111.953 115.700 -0.217 0.000 2.603 205 S HA 0.322 4.791 4.470 -0.002 0.000 0.232 205 S C 0.566 175.161 174.600 -0.009 0.000 1.016 205 S CA 0.821 59.017 58.200 -0.006 0.000 0.976 205 S CB -0.061 63.261 63.200 0.203 0.000 0.921 205 S HN 0.824 nan 8.310 nan 0.000 0.516 206 S N 1.395 117.060 115.700 -0.060 0.000 3.682 206 S HA -0.116 4.353 4.470 -0.002 0.000 0.354 206 S C -0.072 174.516 174.600 -0.020 0.000 1.034 206 S CA 0.952 59.125 58.200 -0.044 0.000 1.084 206 S CB -2.267 60.914 63.200 -0.033 0.000 0.903 206 S HN 0.865 nan 8.310 nan 0.000 0.470 207 T N 1.364 115.915 114.554 -0.005 0.000 2.797 207 T HA 0.600 4.949 4.350 -0.002 0.000 0.279 207 T C -0.299 174.388 174.700 -0.022 0.000 0.991 207 T CA -0.727 61.374 62.100 0.001 0.000 0.979 207 T CB 2.093 70.981 68.868 0.033 0.000 0.943 207 T HN 0.315 nan 8.240 nan 0.000 0.444 208 K N 2.867 123.246 120.400 -0.034 0.000 2.545 208 K HA 0.598 4.917 4.320 -0.002 0.000 0.252 208 K C -1.570 174.997 176.600 -0.054 0.000 0.948 208 K CA -0.609 55.648 56.287 -0.050 0.000 0.827 208 K CB 1.177 33.649 32.500 -0.047 0.000 1.128 208 K HN 0.445 nan 8.250 nan 0.000 0.429 209 V N 2.852 122.723 119.914 -0.073 0.000 2.628 209 V HA 0.345 4.464 4.120 -0.002 0.000 0.306 209 V C -1.056 174.986 176.094 -0.088 0.000 1.045 209 V CA -0.888 61.367 62.300 -0.075 0.000 0.905 209 V CB 1.964 33.734 31.823 -0.088 0.000 0.997 209 V HN 0.794 nan 8.190 nan 0.000 0.436 210 D N 2.629 122.988 120.400 -0.069 0.000 2.438 210 D HA 0.447 5.086 4.640 -0.002 0.000 0.257 210 D C -0.466 175.803 176.300 -0.052 0.000 1.148 210 D CA -0.493 53.467 54.000 -0.068 0.000 0.902 210 D CB 1.290 42.062 40.800 -0.045 0.000 1.062 210 D HN 0.321 nan 8.370 nan 0.000 0.518 211 K N 1.683 122.043 120.400 -0.068 0.000 2.130 211 K HA 0.385 4.704 4.320 -0.002 0.000 0.268 211 K C -0.554 176.043 176.600 -0.006 0.000 0.983 211 K CA -0.530 55.738 56.287 -0.031 0.000 0.893 211 K CB 0.812 33.292 32.500 -0.034 0.000 1.066 211 K HN 0.065 nan 8.250 nan 0.000 0.450 212 K N 3.579 123.996 120.400 0.029 0.000 2.123 212 K HA 0.389 4.708 4.320 -0.002 0.000 0.259 212 K C -0.426 176.225 176.600 0.085 0.000 0.960 212 K CA -0.936 55.385 56.287 0.057 0.000 0.872 212 K CB 1.005 33.534 32.500 0.048 0.000 1.079 212 K HN 0.475 nan 8.250 nan 0.000 0.440 213 I N 3.997 124.637 120.570 0.116 0.000 2.282 213 I HA 0.134 4.303 4.170 -0.002 0.000 0.290 213 I C -0.024 176.147 176.117 0.090 0.000 1.090 213 I CA -0.483 60.893 61.300 0.127 0.000 1.231 213 I CB 0.210 38.318 38.000 0.180 0.000 1.434 213 I HN 0.188 nan 8.210 nan 0.000 0.487 214 V N 8.710 128.669 119.914 0.074 0.000 2.481 214 V HA 0.346 4.465 4.120 -0.002 0.000 0.286 214 V C -1.732 174.392 176.094 0.050 0.000 1.042 214 V CA -1.425 60.908 62.300 0.055 0.000 0.928 214 V CB 1.454 33.305 31.823 0.047 0.000 0.986 214 V HN 0.578 nan 8.190 nan 0.000 0.462 215 P HA 0.195 nan 4.420 nan 0.000 0.267 215 P C -0.325 176.993 177.300 0.030 0.000 1.205 215 P CA -0.265 62.855 63.100 0.034 0.000 0.765 215 P CB 0.695 32.411 31.700 0.027 0.000 0.828 216 R N 1.808 122.325 120.500 0.028 0.000 2.694 216 R HA 0.095 4.434 4.340 -0.002 0.000 0.268 216 R C 0.364 176.674 176.300 0.018 0.000 1.061 216 R CA -0.421 55.692 56.100 0.023 0.000 1.133 216 R CB 0.144 30.456 30.300 0.021 0.000 1.020 216 R HN 0.507 nan 8.270 nan 0.000 0.475 217 D N 0.994 121.403 120.400 0.015 0.000 2.703 217 D HA -0.089 4.550 4.640 -0.002 0.000 0.225 217 D C 0.336 176.643 176.300 0.011 0.000 1.119 217 D CA 0.919 54.926 54.000 0.012 0.000 0.845 217 D CB 0.217 41.022 40.800 0.010 0.000 1.182 217 D HN 0.481 nan 8.370 nan 0.000 0.493 218 C N 0.000 119.306 119.300 0.010 0.000 2.653 218 C HA 0.000 4.459 4.460 -0.002 0.000 0.325 218 C CA 0.000 59.023 59.018 0.009 0.000 1.963 218 C CB 0.000 27.745 27.740 0.008 0.000 2.134 218 C HN 0.000 nan 8.230 nan 0.000 0.568