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 3grh_1_A DATA FIRST_RESID -4 DATA SEQUENCE YFQSMQRPSD QTAPGTSSRP ILSAKEAQNF DAQHYFASLT PGAAAWNPSP DATA SEQUENCE ITLPAQPDFV VGPAGTQGVT HTTIQAAVDA AIIKRTNKRQ YIAVMPGEYQ DATA SEQUENCE GTVYVPAAPG GITLYGTGEK PIDVKIGLSL DGGMSPADWR HDVNPRGKYM DATA SEQUENCE PGKPAWYMYD SCQSKRSDSI GVLCSAVFWS QNNGLQLQNL TIENTLGDSV DATA SEQUENCE DAGNHPAVAL RTDGDQVQIN NVNILGRQNT FFVTNSGVQN RLETNRQPRT DATA SEQUENCE LVTNSYIEGD VDIVSGRGAV VFDNTEFRVV NSRTQQEAYV FAPATLSNIY DATA SEQUENCE YGFLAVNSRF NAFGDGVAQL GRSLDVDANT NGQVVIRDSA INEGFNTAKP DATA SEQUENCE WADAVISNRP FAGNTGSVDD NDEIQRNLND TNYNRMWEYN NRGVGSK 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 -4 Y HA 0.000 nan 4.550 nan 0.000 0.201 -4 Y C 0.000 175.851 175.900 -0.081 0.000 1.272 -4 Y CA 0.000 58.020 58.100 -0.133 0.000 1.940 -4 Y CB 0.000 38.382 38.460 -0.130 0.000 1.050 -3 F N 0.622 120.641 119.950 0.114 0.000 2.370 -3 F HA 0.583 5.111 4.527 0.001 0.000 0.324 -3 F C 0.213 176.057 175.800 0.074 0.000 1.116 -3 F CA -1.221 56.821 58.000 0.070 0.000 1.123 -3 F CB 0.740 39.761 39.000 0.035 0.000 1.238 -3 F HN 0.473 nan 8.300 nan 0.000 0.536 -2 Q N 1.521 121.531 119.800 0.352 0.000 2.295 -2 Q HA 0.273 4.614 4.340 0.001 0.000 0.259 -2 Q C 0.034 176.193 176.000 0.264 0.000 0.976 -2 Q CA -0.600 55.329 55.803 0.210 0.000 0.923 -2 Q CB 1.228 30.047 28.738 0.135 0.000 1.185 -2 Q HN 0.864 nan 8.270 nan 0.000 0.410 -1 S N 4.046 119.857 115.700 0.185 0.000 2.561 -1 S HA -0.039 4.431 4.470 0.001 0.000 0.294 -1 S C 0.942 175.612 174.600 0.118 0.000 1.294 -1 S CA -0.249 58.049 58.200 0.163 0.000 1.055 -1 S CB 0.298 63.553 63.200 0.091 0.000 0.819 -1 S HN 0.795 nan 8.310 nan 0.000 0.503 0 M N 2.715 122.376 119.600 0.102 0.000 2.561 0 M HA 0.118 4.599 4.480 0.001 0.000 0.238 0 M C 0.946 177.273 176.300 0.046 0.000 1.131 0 M CA 0.317 55.654 55.300 0.062 0.000 1.046 0 M CB -1.228 31.398 32.600 0.044 0.000 1.532 0 M HN 0.784 nan 8.290 nan 0.000 0.497 1 Q N 2.014 121.843 119.800 0.048 0.000 2.337 1 Q HA 0.026 4.367 4.340 0.001 0.000 0.270 1 Q C -0.339 175.674 176.000 0.022 0.000 1.002 1 Q CA 0.091 55.913 55.803 0.032 0.000 0.888 1 Q CB 0.824 29.580 28.738 0.031 0.000 1.222 1 Q HN 0.124 nan 8.270 nan 0.000 0.400 2 R N 5.231 125.740 120.500 0.015 0.000 2.248 2 R HA 0.284 4.624 4.340 0.001 0.000 0.328 2 R C -2.088 174.212 176.300 -0.001 0.000 1.067 2 R CA -1.593 54.511 56.100 0.008 0.000 0.924 2 R CB -0.088 30.216 30.300 0.006 0.000 1.013 2 R HN 0.589 nan 8.270 nan 0.000 0.454 3 P HA 0.052 nan 4.420 nan 0.000 0.275 3 P C -0.069 177.214 177.300 -0.027 0.000 1.228 3 P CA -0.377 62.712 63.100 -0.017 0.000 0.786 3 P CB 0.862 32.554 31.700 -0.013 0.000 0.927 4 S N 0.784 116.454 115.700 -0.049 0.000 2.560 4 S HA -0.047 4.424 4.470 0.001 0.000 0.284 4 S C 0.912 175.486 174.600 -0.043 0.000 1.327 4 S CA -0.155 58.011 58.200 -0.057 0.000 1.055 4 S CB -0.240 62.897 63.200 -0.104 0.000 0.868 4 S HN 0.452 nan 8.310 nan 0.000 0.506 5 D N 2.595 122.976 120.400 -0.031 0.000 2.328 5 D HA 0.054 4.695 4.640 0.001 0.000 0.226 5 D C -0.123 176.167 176.300 -0.017 0.000 1.066 5 D CA 0.198 54.187 54.000 -0.020 0.000 0.861 5 D CB 0.248 41.041 40.800 -0.012 0.000 0.912 5 D HN 0.650 nan 8.370 nan 0.000 0.521 6 Q N 0.698 120.480 119.800 -0.029 0.000 2.294 6 Q HA 0.167 4.508 4.340 0.001 0.000 0.257 6 Q C 0.093 176.093 176.000 -0.000 0.000 0.955 6 Q CA 0.055 55.851 55.803 -0.012 0.000 0.936 6 Q CB 1.373 30.099 28.738 -0.019 0.000 1.188 6 Q HN 0.040 nan 8.270 nan 0.000 0.420 7 T N -0.993 113.576 114.554 0.025 0.000 2.812 7 T HA 0.661 5.012 4.350 0.001 0.000 0.282 7 T C -0.243 174.492 174.700 0.058 0.000 0.990 7 T CA -0.825 61.296 62.100 0.035 0.000 0.960 7 T CB 1.464 70.346 68.868 0.024 0.000 0.948 7 T HN 0.551 nan 8.240 nan 0.000 0.438 8 A N 5.190 128.054 122.820 0.073 0.000 2.445 8 A HA 0.549 4.870 4.320 0.001 0.000 0.242 8 A C -0.823 176.791 177.584 0.050 0.000 1.075 8 A CA -1.186 50.896 52.037 0.076 0.000 0.777 8 A CB -0.119 18.927 19.000 0.077 0.000 1.013 8 A HN 0.835 nan 8.150 nan 0.000 0.493 9 P HA 0.230 nan 4.420 nan 0.000 0.261 9 P C 0.830 178.187 177.300 0.096 0.000 1.268 9 P CA 0.984 64.123 63.100 0.064 0.000 0.833 9 P CB 0.031 31.754 31.700 0.038 0.000 1.231 10 G N 0.686 109.537 108.800 0.085 0.000 2.542 10 G HA2 -0.152 3.809 3.960 0.001 0.000 0.235 10 G HA3 -0.152 3.809 3.960 0.001 0.000 0.235 10 G C -0.247 174.702 174.900 0.082 0.000 1.286 10 G CA 0.019 45.175 45.100 0.094 0.000 0.904 10 G HN 0.592 nan 8.290 nan 0.000 0.577 11 T N -3.665 110.948 114.554 0.098 0.000 2.926 11 T HA 0.722 5.073 4.350 0.001 0.000 0.289 11 T C 1.381 176.148 174.700 0.113 0.000 1.054 11 T CA 0.744 62.898 62.100 0.090 0.000 1.015 11 T CB 1.633 70.552 68.868 0.085 0.000 1.167 11 T HN 1.202 nan 8.240 nan 0.000 0.526 12 S N 0.534 116.292 115.700 0.096 0.000 2.419 12 S HA -0.084 4.387 4.470 0.001 0.000 0.235 12 S C 2.066 176.808 174.600 0.237 0.000 1.019 12 S CA 1.437 59.700 58.200 0.104 0.000 0.982 12 S CB -0.553 62.694 63.200 0.079 0.000 0.789 12 S HN 0.735 nan 8.310 nan 0.000 0.490 13 S N -0.125 115.727 115.700 0.254 0.000 2.478 13 S HA 0.176 4.647 4.470 0.001 0.000 0.222 13 S C 0.977 175.796 174.600 0.366 0.000 1.008 13 S CA 0.182 58.589 58.200 0.344 0.000 0.928 13 S CB 0.172 63.480 63.200 0.179 0.000 0.781 13 S HN 0.357 nan 8.310 nan 0.000 0.518 14 R N 1.455 122.130 120.500 0.292 0.000 2.928 14 R HA 0.228 4.568 4.340 0.001 0.000 0.248 14 R C -3.313 173.136 176.300 0.249 0.000 1.796 14 R CA -1.535 54.730 56.100 0.275 0.000 1.477 14 R CB 1.074 31.448 30.300 0.123 0.000 1.484 14 R HN 0.050 nan 8.270 nan 0.000 0.623 15 P HA 0.201 nan 4.420 nan 0.000 0.275 15 P C -0.573 176.922 177.300 0.325 0.000 1.227 15 P CA -0.239 63.016 63.100 0.259 0.000 0.781 15 P CB 0.932 32.770 31.700 0.230 0.000 0.906 16 I N 3.488 124.220 120.570 0.270 0.000 2.436 16 I HA 0.304 4.475 4.170 0.001 0.000 0.289 16 I C 0.435 176.675 176.117 0.205 0.000 1.010 16 I CA -0.929 60.513 61.300 0.237 0.000 1.098 16 I CB 1.276 39.373 38.000 0.162 0.000 1.266 16 I HN 0.210 nan 8.210 nan 0.000 0.434 17 L N 4.652 125.994 121.223 0.199 0.000 2.426 17 L HA 0.211 4.552 4.340 0.001 0.000 0.271 17 L C 1.130 178.070 176.870 0.117 0.000 1.169 17 L CA -0.140 54.729 54.840 0.049 0.000 0.836 17 L CB 0.831 42.848 42.059 -0.070 0.000 1.112 17 L HN 0.758 nan 8.230 nan 0.000 0.465 18 S N 1.722 117.423 115.700 0.003 0.000 2.600 18 S HA 0.275 4.746 4.470 0.001 0.000 0.265 18 S C 1.129 175.696 174.600 -0.056 0.000 1.325 18 S CA -0.182 58.035 58.200 0.027 0.000 1.002 18 S CB 1.484 64.671 63.200 -0.022 0.000 0.921 18 S HN 0.700 nan 8.310 nan 0.000 0.554 19 A N 1.430 124.273 122.820 0.037 0.000 1.908 19 A HA -0.124 4.196 4.320 0.001 0.000 0.218 19 A C 2.116 179.607 177.584 -0.156 0.000 1.181 19 A CA 2.116 54.124 52.037 -0.048 0.000 0.627 19 A CB -1.033 18.019 19.000 0.087 0.000 0.818 19 A HN 0.877 nan 8.150 nan 0.000 0.445 20 K N 0.231 120.565 120.400 -0.109 0.000 2.026 20 K HA -0.125 4.196 4.320 0.001 0.000 0.208 20 K C 1.817 178.306 176.600 -0.185 0.000 1.048 20 K CA 2.015 58.226 56.287 -0.127 0.000 0.929 20 K CB -0.367 32.076 32.500 -0.094 0.000 0.713 20 K HN 0.616 nan 8.250 nan 0.000 0.439 21 E N -0.555 119.528 120.200 -0.194 0.000 2.110 21 E HA -0.145 4.206 4.350 0.001 0.000 0.193 21 E C 1.778 178.240 176.600 -0.230 0.000 0.988 21 E CA 1.136 57.402 56.400 -0.224 0.000 0.804 21 E CB -0.171 29.397 29.700 -0.220 0.000 0.745 21 E HN 0.441 nan 8.360 nan 0.000 0.458 22 A N 0.889 123.523 122.820 -0.310 0.000 2.119 22 A HA -0.176 4.145 4.320 0.001 0.000 0.217 22 A C 1.860 179.294 177.584 -0.250 0.000 1.153 22 A CA 0.775 52.618 52.037 -0.324 0.000 0.692 22 A CB -0.244 18.110 19.000 -1.078 0.000 0.799 22 A HN 0.186 nan 8.150 nan 0.000 0.458 23 Q N -0.186 119.450 119.800 -0.273 0.000 2.291 23 Q HA -0.125 4.216 4.340 0.001 0.000 0.206 23 Q C 0.946 176.697 176.000 -0.416 0.000 0.976 23 Q CA 1.077 56.738 55.803 -0.237 0.000 0.875 23 Q CB -0.172 28.458 28.738 -0.180 0.000 0.927 23 Q HN 0.545 nan 8.270 nan 0.000 0.450 24 N N -0.366 117.959 118.700 -0.626 0.000 2.461 24 N HA -0.011 4.730 4.740 0.001 0.000 0.188 24 N C -0.629 174.302 175.510 -0.964 0.000 1.134 24 N CA 0.572 52.985 53.050 -1.061 0.000 0.878 24 N CB 0.356 38.201 38.487 -1.069 0.000 0.972 24 N HN 0.111 nan 8.380 nan 0.000 0.456 25 F N 0.822 120.706 119.950 -0.110 0.000 2.530 25 F HA 0.258 4.786 4.527 0.001 0.000 0.318 25 F C 0.086 176.000 175.800 0.190 0.000 1.356 25 F CA -1.412 56.706 58.000 0.196 0.000 1.135 25 F CB 0.086 39.183 39.000 0.161 0.000 1.315 25 F HN -0.154 nan 8.300 nan 0.000 0.549 26 D N -0.793 119.775 120.400 0.280 0.000 2.533 26 D HA 0.529 5.170 4.640 0.001 0.000 0.247 26 D C 1.010 177.392 176.300 0.137 0.000 1.056 26 D CA -0.741 53.364 54.000 0.176 0.000 1.054 26 D CB 1.089 41.962 40.800 0.122 0.000 1.400 26 D HN 0.054 nan 8.370 nan 0.000 0.533 27 A N 0.001 122.795 122.820 -0.043 0.000 1.940 27 A HA -0.255 4.065 4.320 0.001 0.000 0.219 27 A C 2.053 179.526 177.584 -0.184 0.000 1.176 27 A CA 2.360 54.237 52.037 -0.267 0.000 0.631 27 A CB -1.088 17.744 19.000 -0.279 0.000 0.814 27 A HN 0.722 nan 8.150 nan 0.000 0.446 28 Q N -1.336 118.451 119.800 -0.022 0.000 2.226 28 Q HA -0.245 4.096 4.340 0.001 0.000 0.204 28 Q C 1.646 177.575 176.000 -0.119 0.000 0.975 28 Q CA 1.936 57.726 55.803 -0.021 0.000 0.866 28 Q CB -0.599 28.113 28.738 -0.043 0.000 0.915 28 Q HN 0.780 nan 8.270 nan 0.000 0.440 29 H N -0.741 118.239 119.070 -0.151 0.000 2.403 29 H HA -0.001 4.556 4.556 0.001 0.000 0.298 29 H C 1.043 175.927 175.328 -0.739 0.000 1.059 29 H CA 1.502 57.307 56.048 -0.405 0.000 1.363 29 H CB -0.025 29.477 29.762 -0.432 0.000 1.410 29 H HN 0.266 nan 8.280 nan 0.000 0.528 30 Y N -1.067 118.938 120.300 -0.492 0.000 2.352 30 Y HA -0.126 4.424 4.550 0.001 0.000 0.292 30 Y C 0.936 176.865 175.900 0.048 0.000 1.136 30 Y CA 0.753 58.646 58.100 -0.345 0.000 1.227 30 Y CB 0.052 38.379 38.460 -0.222 0.000 0.991 30 Y HN 0.187 nan 8.280 nan 0.000 0.545 31 F N -0.778 119.244 119.950 0.119 0.000 2.641 31 F HA 0.446 4.974 4.527 0.001 0.000 0.302 31 F C 1.170 177.036 175.800 0.110 0.000 1.098 31 F CA -1.240 56.876 58.000 0.193 0.000 1.318 31 F CB -1.150 38.008 39.000 0.263 0.000 1.035 31 F HN -0.208 nan 8.300 nan 0.000 0.551 32 A N 0.697 123.611 122.820 0.155 0.000 2.520 32 A HA 0.342 4.663 4.320 0.001 0.000 0.235 32 A C 0.938 178.575 177.584 0.088 0.000 1.065 32 A CA 0.268 52.341 52.037 0.060 0.000 0.764 32 A CB -0.066 18.912 19.000 -0.037 0.000 1.002 32 A HN 0.367 nan 8.150 nan 0.000 0.502 33 S N 1.057 116.794 115.700 0.061 0.000 2.634 33 S HA 0.339 4.809 4.470 0.001 0.000 0.261 33 S C 0.688 175.303 174.600 0.025 0.000 1.271 33 S CA -0.121 58.105 58.200 0.043 0.000 0.985 33 S CB 0.683 63.903 63.200 0.033 0.000 0.968 33 S HN 0.944 nan 8.310 nan 0.000 0.568 34 L N 0.604 121.835 121.223 0.013 0.000 2.425 34 L HA 0.296 4.637 4.340 0.001 0.000 0.215 34 L C 0.874 177.743 176.870 -0.002 0.000 1.065 34 L CA 1.005 55.847 54.840 0.003 0.000 0.842 34 L CB -1.153 40.906 42.059 -0.001 0.000 1.033 34 L HN 0.910 nan 8.230 nan 0.000 0.474 35 T N 2.412 116.965 114.554 -0.001 0.000 2.937 35 T HA 0.191 4.542 4.350 0.001 0.000 0.316 35 T C -2.269 172.430 174.700 -0.001 0.000 1.079 35 T CA -0.682 61.417 62.100 -0.002 0.000 1.131 35 T CB 0.059 68.927 68.868 -0.001 0.000 1.000 35 T HN 0.127 nan 8.240 nan 0.000 0.549 36 P HA 0.405 nan 4.420 nan 0.000 0.276 36 P C 1.002 178.302 177.300 0.000 0.000 1.252 36 P CA -0.099 63.001 63.100 -0.002 0.000 0.802 36 P CB 0.235 31.933 31.700 -0.003 0.000 1.035 37 G N -0.769 108.031 108.800 0.001 0.000 2.168 37 G HA2 -0.080 3.881 3.960 0.001 0.000 0.263 37 G HA3 -0.080 3.881 3.960 0.001 0.000 0.263 37 G C 0.220 175.124 174.900 0.006 0.000 0.977 37 G CA 0.172 45.274 45.100 0.003 0.000 0.659 37 G HN 0.875 nan 8.290 nan 0.000 0.533 38 A N -0.386 122.439 122.820 0.007 0.000 2.319 38 A HA 0.971 5.292 4.320 0.001 0.000 0.310 38 A C 0.409 178.004 177.584 0.018 0.000 1.152 38 A CA 0.697 52.743 52.037 0.014 0.000 0.783 38 A CB 1.255 20.264 19.000 0.014 0.000 1.184 38 A HN 1.992 nan 8.150 nan 0.000 0.474 39 A N 1.828 124.665 122.820 0.028 0.000 2.386 39 A HA 0.664 4.984 4.320 0.001 0.000 0.248 39 A C 0.932 178.553 177.584 0.061 0.000 1.082 39 A CA 0.258 52.314 52.037 0.033 0.000 0.789 39 A CB 0.026 19.047 19.000 0.035 0.000 1.025 39 A HN 2.222 nan 8.150 nan 0.000 0.490 40 A N 0.543 123.399 122.820 0.061 0.000 2.448 40 A HA 0.347 4.668 4.320 0.001 0.000 0.239 40 A C -0.059 177.646 177.584 0.201 0.000 1.080 40 A CA -0.124 51.988 52.037 0.124 0.000 0.779 40 A CB -0.137 18.918 19.000 0.093 0.000 1.026 40 A HN 1.197 nan 8.150 nan 0.000 0.499 41 W N 1.730 123.056 121.300 0.043 0.000 2.308 41 W HA 0.371 5.032 4.660 0.002 0.000 0.324 41 W C -0.160 176.388 176.519 0.049 0.000 1.387 41 W CA -0.166 57.167 57.345 -0.020 0.000 1.250 41 W CB 0.190 29.548 29.460 -0.170 0.000 1.257 41 W HN 0.621 nan 8.180 nan 0.000 0.554 42 N N 7.570 126.141 118.700 -0.214 0.000 2.762 42 N HA 0.358 5.099 4.740 0.001 0.000 0.252 42 N C -2.720 172.531 175.510 -0.432 0.000 1.269 42 N CA -1.572 51.305 53.050 -0.288 0.000 0.799 42 N CB 0.727 39.162 38.487 -0.087 0.000 1.173 42 N HN 0.086 nan 8.380 nan 0.000 0.516 43 P HA 0.176 nan 4.420 nan 0.000 0.275 43 P C -0.391 176.770 177.300 -0.232 0.000 1.228 43 P CA -0.211 62.556 63.100 -0.555 0.000 0.786 43 P CB 0.886 32.083 31.700 -0.839 0.000 0.927 44 S N 2.493 118.142 115.700 -0.084 0.000 2.601 44 S HA 0.487 4.958 4.470 0.001 0.000 0.271 44 S C -2.288 172.294 174.600 -0.030 0.000 1.305 44 S CA -1.254 56.920 58.200 -0.044 0.000 1.022 44 S CB -0.378 62.819 63.200 -0.005 0.000 0.940 44 S HN 0.304 nan 8.310 nan 0.000 0.525 45 P HA 0.206 nan 4.420 nan 0.000 0.269 45 P C -0.236 177.074 177.300 0.017 0.000 1.215 45 P CA -0.405 62.691 63.100 -0.008 0.000 0.780 45 P CB 0.139 31.832 31.700 -0.011 0.000 0.898 46 I N 0.988 121.574 120.570 0.027 0.000 2.752 46 I HA -0.014 4.157 4.170 0.001 0.000 0.289 46 I C 0.541 176.669 176.117 0.018 0.000 1.197 46 I CA 1.163 62.490 61.300 0.046 0.000 1.432 46 I CB -0.202 37.826 38.000 0.046 0.000 1.359 46 I HN 0.225 nan 8.210 nan 0.000 0.571 47 T N 7.449 122.026 114.554 0.037 0.000 2.809 47 T HA 0.511 4.861 4.350 0.001 0.000 0.284 47 T C -0.160 174.471 174.700 -0.115 0.000 0.992 47 T CA -0.605 61.477 62.100 -0.029 0.000 0.957 47 T CB 1.049 69.912 68.868 -0.008 0.000 0.942 47 T HN 0.264 nan 8.240 nan 0.000 0.439 48 L N 5.177 126.262 121.223 -0.229 0.000 2.357 48 L HA 0.519 4.860 4.340 0.001 0.000 0.273 48 L C -1.506 175.115 176.870 -0.415 0.000 1.080 48 L CA -1.968 52.611 54.840 -0.436 0.000 0.803 48 L CB 0.805 42.571 42.059 -0.488 0.000 1.174 48 L HN 0.410 nan 8.230 nan 0.000 0.443 49 P HA 0.196 nan 4.420 nan 0.000 0.278 49 P C -0.035 177.139 177.300 -0.210 0.000 1.258 49 P CA -0.520 62.332 63.100 -0.414 0.000 0.811 49 P CB 1.391 32.749 31.700 -0.569 0.000 1.063 50 A N 0.607 123.348 122.820 -0.133 0.000 2.015 50 A HA -0.061 4.259 4.320 0.001 0.000 0.219 50 A C 1.041 178.599 177.584 -0.044 0.000 1.163 50 A CA 1.278 53.272 52.037 -0.073 0.000 0.646 50 A CB -0.350 18.617 19.000 -0.054 0.000 0.806 50 A HN 0.547 nan 8.150 nan 0.000 0.448 51 Q N -0.217 119.553 119.800 -0.050 0.000 2.304 51 Q HA 0.385 4.726 4.340 0.001 0.000 0.270 51 Q C -2.871 173.129 176.000 0.000 0.000 1.035 51 Q CA -1.908 53.885 55.803 -0.016 0.000 0.781 51 Q CB 2.533 31.258 28.738 -0.022 0.000 1.261 51 Q HN 0.260 nan 8.270 nan 0.000 0.444 52 P HA 0.176 nan 4.420 nan 0.000 0.276 52 P C -0.060 177.252 177.300 0.019 0.000 1.252 52 P CA -0.193 62.979 63.100 0.119 0.000 0.802 52 P CB 1.395 33.202 31.700 0.177 0.000 1.035 53 D N -0.520 119.891 120.400 0.018 0.000 2.162 53 D HA 0.022 4.663 4.640 0.001 0.000 0.203 53 D C 0.161 176.015 176.300 -0.744 0.000 0.967 53 D CA 1.603 55.403 54.000 -0.333 0.000 0.840 53 D CB 0.049 40.683 40.800 -0.276 0.000 0.972 53 D HN 0.306 nan 8.370 nan 0.000 0.482 54 F N -0.394 119.616 119.950 0.100 0.000 2.601 54 F HA 0.373 4.901 4.527 0.001 0.000 0.309 54 F C -0.379 175.451 175.800 0.051 0.000 1.089 54 F CA -1.079 56.978 58.000 0.095 0.000 0.940 54 F CB 2.111 41.148 39.000 0.062 0.000 1.273 54 F HN -0.446 nan 8.300 nan 0.000 0.450 55 V N 3.035 123.100 119.914 0.252 0.000 2.483 55 V HA 0.561 4.682 4.120 0.001 0.000 0.297 55 V C -0.802 175.366 176.094 0.123 0.000 1.027 55 V CA -0.826 61.543 62.300 0.116 0.000 0.855 55 V CB 1.818 33.681 31.823 0.067 0.000 0.995 55 V HN 0.545 nan 8.190 nan 0.000 0.424 56 V N 3.920 123.855 119.914 0.035 0.000 2.435 56 V HA 1.001 5.122 4.120 0.001 0.000 0.290 56 V C 0.662 176.787 176.094 0.051 0.000 1.030 56 V CA 0.364 62.673 62.300 0.016 0.000 0.881 56 V CB 1.241 32.973 31.823 -0.151 0.000 0.983 56 V HN 1.115 nan 8.190 nan 0.000 0.445 57 G N 5.022 113.911 108.800 0.149 0.000 2.489 57 G HA2 0.599 4.560 3.960 0.001 0.000 0.305 57 G HA3 0.599 4.560 3.960 0.001 0.000 0.305 57 G C -3.430 171.575 174.900 0.175 0.000 1.311 57 G CA -0.867 44.352 45.100 0.199 0.000 0.813 57 G HN 0.474 nan 8.290 nan 0.000 0.480 58 P HA 0.447 nan 4.420 nan 0.000 0.271 58 P C 0.139 177.463 177.300 0.040 0.000 1.218 58 P CA 0.061 63.192 63.100 0.053 0.000 0.780 58 P CB 0.984 32.697 31.700 0.021 0.000 0.901 59 A N 2.343 125.178 122.820 0.025 0.000 2.546 59 A HA 0.408 4.729 4.320 0.001 0.000 0.243 59 A C 1.533 179.121 177.584 0.005 0.000 1.063 59 A CA 0.839 52.883 52.037 0.012 0.000 0.757 59 A CB -1.459 17.543 19.000 0.003 0.000 0.991 59 A HN 0.899 nan 8.150 nan 0.000 0.503 60 G N 2.075 110.876 108.800 0.002 0.000 2.195 60 G HA2 -0.215 3.745 3.960 0.001 0.000 0.246 60 G HA3 -0.215 3.745 3.960 0.001 0.000 0.246 60 G C 0.497 175.399 174.900 0.004 0.000 0.984 60 G CA 0.488 45.588 45.100 -0.001 0.000 0.633 60 G HN 1.181 nan 8.290 nan 0.000 0.525 61 T N 2.097 116.658 114.554 0.011 0.000 2.907 61 T HA 0.434 4.785 4.350 0.001 0.000 0.298 61 T C 0.544 175.252 174.700 0.013 0.000 1.017 61 T CA -0.106 62.002 62.100 0.014 0.000 1.118 61 T CB 1.122 70.004 68.868 0.024 0.000 0.948 61 T HN 0.380 nan 8.240 nan 0.000 0.531 62 Q N 1.045 120.852 119.800 0.011 0.000 2.263 62 Q HA 0.293 4.633 4.340 0.001 0.000 0.289 62 Q C 1.355 177.363 176.000 0.013 0.000 1.061 62 Q CA 0.875 56.683 55.803 0.009 0.000 0.927 62 Q CB 0.389 29.132 28.738 0.008 0.000 1.154 62 Q HN 1.125 nan 8.270 nan 0.000 0.378 63 G N 1.602 110.408 108.800 0.009 0.000 2.195 63 G HA2 -0.263 3.698 3.960 0.001 0.000 0.246 63 G HA3 -0.263 3.698 3.960 0.001 0.000 0.246 63 G C 0.213 175.125 174.900 0.021 0.000 0.984 63 G CA -0.031 45.077 45.100 0.012 0.000 0.633 63 G HN 0.509 nan 8.290 nan 0.000 0.525 64 V N 2.139 122.067 119.914 0.023 0.000 2.572 64 V HA 0.398 4.519 4.120 0.001 0.000 0.291 64 V C 1.892 177.993 176.094 0.012 0.000 1.039 64 V CA 1.346 63.667 62.300 0.035 0.000 1.055 64 V CB 1.223 33.068 31.823 0.037 0.000 0.969 64 V HN 0.725 nan 8.190 nan 0.000 0.482 65 T N 1.144 115.722 114.554 0.040 0.000 3.039 65 T HA 0.180 4.531 4.350 0.001 0.000 0.250 65 T C 0.460 174.937 174.700 -0.373 0.000 1.052 65 T CA 0.330 62.387 62.100 -0.071 0.000 1.125 65 T CB 0.072 69.040 68.868 0.167 0.000 0.908 65 T HN 0.693 nan 8.240 nan 0.000 0.473 66 H N -0.091 119.010 119.070 0.052 0.000 2.961 66 H HA 0.519 5.076 4.556 0.001 0.000 0.371 66 H C 0.579 175.919 175.328 0.019 0.000 1.190 66 H CA -0.189 55.869 56.048 0.017 0.000 1.138 66 H CB 2.153 31.907 29.762 -0.015 0.000 1.816 66 H HN 0.113 nan 8.280 nan 0.000 0.551 67 T N -2.375 112.258 114.554 0.130 0.000 3.023 67 T HA 0.135 4.486 4.350 0.001 0.000 0.253 67 T C 0.571 175.353 174.700 0.138 0.000 1.038 67 T CA 0.399 62.570 62.100 0.119 0.000 0.962 67 T CB 0.019 68.929 68.868 0.070 0.000 1.018 67 T HN 0.655 nan 8.240 nan 0.000 0.521 68 T N -1.213 113.389 114.554 0.080 0.000 2.907 68 T HA 0.673 5.024 4.350 0.001 0.000 0.292 68 T C 0.937 175.596 174.700 -0.067 0.000 1.043 68 T CA -0.995 61.122 62.100 0.029 0.000 1.003 68 T CB 1.506 70.356 68.868 -0.029 0.000 1.084 68 T HN 0.012 nan 8.240 nan 0.000 0.483 69 I N 0.531 121.031 120.570 -0.116 0.000 2.406 69 I HA -0.067 4.104 4.170 0.001 0.000 0.249 69 I C 2.793 178.792 176.117 -0.195 0.000 1.122 69 I CA 0.845 62.039 61.300 -0.175 0.000 1.431 69 I CB -0.281 37.624 38.000 -0.158 0.000 1.087 69 I HN 0.681 nan 8.210 nan 0.000 0.424 70 Q N 1.579 121.265 119.800 -0.189 0.000 2.135 70 Q HA -0.178 4.163 4.340 0.001 0.000 0.204 70 Q C 2.201 178.049 176.000 -0.254 0.000 0.981 70 Q CA 2.231 57.900 55.803 -0.224 0.000 0.856 70 Q CB -0.262 28.313 28.738 -0.271 0.000 0.902 70 Q HN 0.498 nan 8.270 nan 0.000 0.425 71 A N 0.012 122.689 122.820 -0.238 0.000 1.933 71 A HA -0.044 4.277 4.320 0.001 0.000 0.218 71 A C 2.251 179.498 177.584 -0.562 0.000 1.175 71 A CA 1.787 53.672 52.037 -0.254 0.000 0.628 71 A CB -1.064 17.901 19.000 -0.059 0.000 0.814 71 A HN 0.510 nan 8.150 nan 0.000 0.444 72 A N -0.608 121.797 122.820 -0.692 0.000 1.898 72 A HA 0.059 4.380 4.320 0.001 0.000 0.216 72 A C 2.211 179.327 177.584 -0.781 0.000 1.181 72 A CA 1.582 53.007 52.037 -1.020 0.000 0.620 72 A CB -0.911 17.758 19.000 -0.553 0.000 0.819 72 A HN 0.357 nan 8.150 nan 0.000 0.442 73 V N 0.939 120.583 119.914 -0.450 0.000 2.287 73 V HA -0.292 3.828 4.120 0.001 0.000 0.248 73 V C 2.196 178.109 176.094 -0.302 0.000 1.053 73 V CA 2.442 64.556 62.300 -0.311 0.000 1.027 73 V CB -0.905 30.800 31.823 -0.196 0.000 0.646 73 V HN 0.508 nan 8.190 nan 0.000 0.447 74 D N 0.458 120.687 120.400 -0.284 0.000 2.123 74 D HA -0.150 4.491 4.640 0.001 0.000 0.196 74 D C 2.179 178.332 176.300 -0.245 0.000 0.992 74 D CA 1.708 55.582 54.000 -0.209 0.000 0.833 74 D CB -0.412 40.286 40.800 -0.171 0.000 0.954 74 D HN 0.469 nan 8.370 nan 0.000 0.455 75 A N 0.672 123.236 122.820 -0.427 0.000 1.969 75 A HA 0.040 4.361 4.320 0.001 0.000 0.218 75 A C 2.262 179.637 177.584 -0.347 0.000 1.169 75 A CA 1.882 53.685 52.037 -0.389 0.000 0.635 75 A CB -0.507 18.159 19.000 -0.558 0.000 0.810 75 A HN 0.234 nan 8.150 nan 0.000 0.445 76 A N 0.064 122.566 122.820 -0.531 0.000 1.872 76 A HA 0.003 4.323 4.320 0.001 0.000 0.214 76 A C 1.982 179.550 177.584 -0.028 0.000 1.187 76 A CA 1.460 53.408 52.037 -0.149 0.000 0.614 76 A CB -0.416 18.501 19.000 -0.139 0.000 0.826 76 A HN 0.379 nan 8.150 nan 0.000 0.442 77 I N 1.020 121.545 120.570 -0.075 0.000 2.315 77 I HA -0.227 3.944 4.170 0.001 0.000 0.248 77 I C 2.510 178.628 176.117 0.002 0.000 1.117 77 I CA 1.569 62.855 61.300 -0.022 0.000 1.404 77 I CB -1.189 36.796 38.000 -0.024 0.000 1.071 77 I HN 0.595 nan 8.210 nan 0.000 0.419 78 I N -1.126 119.439 120.570 -0.007 0.000 2.567 78 I HA -0.217 3.954 4.170 0.001 0.000 0.257 78 I C 2.147 178.285 176.117 0.035 0.000 1.184 78 I CA 1.329 62.637 61.300 0.014 0.000 1.451 78 I CB -0.642 37.364 38.000 0.009 0.000 1.089 78 I HN 0.066 nan 8.210 nan 0.000 0.441 79 K N 1.264 121.697 120.400 0.054 0.000 2.283 79 K HA -0.003 4.317 4.320 0.001 0.000 0.202 79 K C 0.200 176.829 176.600 0.048 0.000 1.048 79 K CA 0.316 56.644 56.287 0.068 0.000 0.948 79 K CB -0.067 32.495 32.500 0.104 0.000 0.742 79 K HN 0.299 nan 8.250 nan 0.000 0.458 80 R N 0.584 121.107 120.500 0.038 0.000 3.422 80 R HA -0.138 4.202 4.340 0.001 0.000 0.267 80 R C -0.167 176.150 176.300 0.028 0.000 1.074 80 R CA 0.838 56.955 56.100 0.028 0.000 0.718 80 R CB -3.123 27.191 30.300 0.022 0.000 1.157 80 R HN 0.240 nan 8.270 nan 0.000 0.440 81 T N -0.760 113.816 114.554 0.036 0.000 2.925 81 T HA 0.420 4.770 4.350 0.001 0.000 0.285 81 T C 1.207 175.923 174.700 0.027 0.000 1.021 81 T CA -0.663 61.458 62.100 0.035 0.000 1.042 81 T CB 0.979 69.876 68.868 0.048 0.000 1.037 81 T HN 0.185 nan 8.240 nan 0.000 0.481 82 N N 2.084 120.798 118.700 0.023 0.000 2.463 82 N HA 0.096 4.837 4.740 0.001 0.000 0.181 82 N C 0.225 175.748 175.510 0.021 0.000 1.078 82 N CA 0.448 53.508 53.050 0.018 0.000 0.902 82 N CB 0.149 38.645 38.487 0.015 0.000 0.970 82 N HN 0.519 nan 8.380 nan 0.000 0.451 83 K N 1.295 121.713 120.400 0.031 0.000 2.218 83 K HA 0.144 4.465 4.320 0.001 0.000 0.276 83 K C 0.449 177.065 176.600 0.027 0.000 1.022 83 K CA -0.494 55.816 56.287 0.038 0.000 0.946 83 K CB 1.429 33.961 32.500 0.053 0.000 1.000 83 K HN 0.014 nan 8.250 nan 0.000 0.468 84 R N 2.480 122.987 120.500 0.013 0.000 2.537 84 R HA -0.032 4.309 4.340 0.001 0.000 0.280 84 R C -0.546 175.701 176.300 -0.087 0.000 1.058 84 R CA 0.511 56.567 56.100 -0.075 0.000 1.057 84 R CB 0.529 30.746 30.300 -0.138 0.000 0.973 84 R HN 0.518 nan 8.270 nan 0.000 0.438 85 Q N 2.989 122.712 119.800 -0.128 0.000 2.342 85 Q HA 0.273 4.614 4.340 0.001 0.000 0.267 85 Q C -1.522 174.414 176.000 -0.106 0.000 1.038 85 Q CA -0.720 55.088 55.803 0.007 0.000 0.832 85 Q CB 2.279 31.117 28.738 0.167 0.000 1.323 85 Q HN 0.548 nan 8.270 nan 0.000 0.448 86 Y N 1.390 121.815 120.300 0.209 0.000 2.341 86 Y HA 0.486 5.037 4.550 0.001 0.000 0.338 86 Y C -0.265 175.806 175.900 0.285 0.000 0.965 86 Y CA -0.648 57.615 58.100 0.272 0.000 1.108 86 Y CB 1.246 39.874 38.460 0.280 0.000 1.180 86 Y HN 0.425 nan 8.280 nan 0.000 0.458 87 I N 3.588 124.367 120.570 0.348 0.000 2.382 87 I HA 0.541 4.712 4.170 0.001 0.000 0.285 87 I C -0.269 175.745 176.117 -0.171 0.000 1.007 87 I CA -0.767 60.630 61.300 0.163 0.000 1.142 87 I CB 1.278 39.334 38.000 0.095 0.000 1.289 87 I HN 0.678 nan 8.210 nan 0.000 0.453 88 A N 6.567 129.190 122.820 -0.329 0.000 2.327 88 A HA 0.738 5.059 4.320 0.001 0.000 0.283 88 A C -0.397 176.979 177.584 -0.347 0.000 1.127 88 A CA -0.363 51.233 52.037 -0.735 0.000 0.810 88 A CB 0.818 19.524 19.000 -0.489 0.000 1.066 88 A HN 0.469 nan 8.150 nan 0.000 0.492 89 V N 4.257 123.976 119.914 -0.324 0.000 2.444 89 V HA 0.286 4.407 4.120 0.001 0.000 0.294 89 V C 0.188 176.241 176.094 -0.069 0.000 1.022 89 V CA -0.285 61.893 62.300 -0.203 0.000 0.850 89 V CB 1.271 32.941 31.823 -0.255 0.000 0.992 89 V HN 0.993 nan 8.190 nan 0.000 0.426 90 M N 5.580 125.193 119.600 0.022 0.000 2.240 90 M HA 0.312 4.792 4.480 0.001 0.000 0.333 90 M C -2.274 174.137 176.300 0.186 0.000 1.110 90 M CA -1.355 54.003 55.300 0.096 0.000 1.173 90 M CB 0.569 33.233 32.600 0.108 0.000 1.458 90 M HN 0.317 nan 8.290 nan 0.000 0.458 91 P HA 0.106 nan 4.420 nan 0.000 0.261 91 P C -0.250 177.118 177.300 0.113 0.000 1.173 91 P CA 0.471 63.644 63.100 0.122 0.000 0.760 91 P CB 0.343 32.083 31.700 0.067 0.000 0.783 92 G N 1.819 110.666 108.800 0.078 0.000 2.324 92 G HA2 0.310 4.271 3.960 0.001 0.000 0.293 92 G HA3 0.310 4.271 3.960 0.001 0.000 0.293 92 G C -1.855 172.896 174.900 -0.248 0.000 1.297 92 G CA -0.692 44.312 45.100 -0.161 0.000 0.853 92 G HN 0.319 nan 8.290 nan 0.000 0.535 93 E N -0.502 119.431 120.200 -0.444 0.000 2.171 93 E HA 0.646 4.997 4.350 0.001 0.000 0.271 93 E C -1.598 174.682 176.600 -0.534 0.000 0.916 93 E CA -0.402 55.822 56.400 -0.292 0.000 0.774 93 E CB 1.638 31.248 29.700 -0.149 0.000 1.128 93 E HN 0.412 nan 8.360 nan 0.000 0.403 94 Y N 1.405 121.719 120.300 0.023 0.000 2.426 94 Y HA 0.234 4.785 4.550 0.001 0.000 0.325 94 Y C -0.046 175.864 175.900 0.017 0.000 0.989 94 Y CA -0.732 57.378 58.100 0.017 0.000 1.284 94 Y CB 1.389 39.865 38.460 0.027 0.000 1.104 94 Y HN 0.383 nan 8.280 nan 0.000 0.481 95 Q N 2.679 122.523 119.800 0.075 0.000 2.279 95 Q HA 0.624 4.964 4.340 0.001 0.000 0.256 95 Q C -0.056 175.964 176.000 0.033 0.000 0.937 95 Q CA -0.074 55.756 55.803 0.046 0.000 0.933 95 Q CB 1.083 29.824 28.738 0.005 0.000 1.189 95 Q HN 0.979 nan 8.270 nan 0.000 0.417 96 G N 1.514 110.331 108.800 0.028 0.000 2.326 96 G HA2 -0.078 3.883 3.960 0.001 0.000 0.413 96 G HA3 -0.078 3.883 3.960 0.001 0.000 0.413 96 G C -0.571 174.326 174.900 -0.005 0.000 1.444 96 G CA -0.481 44.608 45.100 -0.019 0.000 1.002 96 G HN 0.722 nan 8.290 nan 0.000 0.649 97 T N -2.192 112.328 114.554 -0.056 0.000 2.856 97 T HA 0.553 4.903 4.350 0.001 0.000 0.306 97 T C 0.097 174.725 174.700 -0.120 0.000 1.062 97 T CA -0.123 61.937 62.100 -0.066 0.000 1.083 97 T CB 1.698 70.428 68.868 -0.229 0.000 0.984 97 T HN 1.457 nan 8.240 nan 0.000 0.542 98 V N 2.866 122.704 119.914 -0.127 0.000 2.524 98 V HA 0.347 4.468 4.120 0.001 0.000 0.297 98 V C -1.375 174.601 176.094 -0.197 0.000 1.035 98 V CA -1.003 61.123 62.300 -0.290 0.000 0.867 98 V CB 1.126 32.623 31.823 -0.542 0.000 1.004 98 V HN 0.810 nan 8.190 nan 0.000 0.426 99 Y N 3.623 123.792 120.300 -0.219 0.000 2.328 99 Y HA 0.621 5.172 4.550 0.001 0.000 0.337 99 Y C 0.025 175.752 175.900 -0.288 0.000 0.966 99 Y CA -1.524 56.417 58.100 -0.265 0.000 1.136 99 Y CB 2.175 40.490 38.460 -0.242 0.000 1.170 99 Y HN 0.347 nan 8.280 nan 0.000 0.470 100 V N 7.067 126.886 119.914 -0.159 0.000 2.334 100 V HA 0.368 4.488 4.120 0.001 0.000 0.281 100 V C -2.164 173.855 176.094 -0.124 0.000 1.016 100 V CA -1.940 60.298 62.300 -0.104 0.000 0.832 100 V CB 1.423 33.239 31.823 -0.012 0.000 0.999 100 V HN 0.522 nan 8.190 nan 0.000 0.439 101 P HA 0.330 nan 4.420 nan 0.000 0.276 101 P C -0.302 177.028 177.300 0.051 0.000 1.252 101 P CA -0.341 62.750 63.100 -0.016 0.000 0.802 101 P CB 1.148 32.911 31.700 0.105 0.000 1.035 102 A N 0.946 123.838 122.820 0.119 0.000 2.540 102 A HA 0.450 4.770 4.320 0.001 0.000 0.239 102 A C 0.357 177.963 177.584 0.036 0.000 1.061 102 A CA 0.704 52.775 52.037 0.058 0.000 0.758 102 A CB -1.011 18.009 19.000 0.032 0.000 0.991 102 A HN 0.747 nan 8.150 nan 0.000 0.502 103 A N 3.133 125.961 122.820 0.014 0.000 2.612 103 A HA 0.774 5.095 4.320 0.001 0.000 0.293 103 A C -1.999 175.584 177.584 -0.001 0.000 1.075 103 A CA -0.733 51.309 52.037 0.009 0.000 0.680 103 A CB 0.536 19.544 19.000 0.014 0.000 1.279 103 A HN 0.542 nan 8.150 nan 0.000 0.411 104 P HA 0.047 nan 4.420 nan 0.000 0.220 104 P C 0.839 178.137 177.300 -0.002 0.000 1.148 104 P CA 1.665 64.763 63.100 -0.004 0.000 0.803 104 P CB 0.119 31.819 31.700 0.001 0.000 0.782 105 G N -0.475 108.327 108.800 0.002 0.000 2.432 105 G HA2 0.530 4.491 3.960 0.001 0.000 0.331 105 G HA3 0.530 4.491 3.960 0.001 0.000 0.331 105 G C -0.255 174.641 174.900 -0.007 0.000 1.170 105 G CA -0.347 44.753 45.100 0.001 0.000 0.943 105 G HN 0.187 nan 8.290 nan 0.000 0.483 106 G N -0.300 108.489 108.800 -0.019 0.000 2.467 106 G HA2 0.458 4.419 3.960 0.001 0.000 0.257 106 G HA3 0.458 4.419 3.960 0.001 0.000 0.257 106 G C -0.249 174.620 174.900 -0.052 0.000 1.227 106 G CA -0.386 44.696 45.100 -0.030 0.000 0.835 106 G HN 0.448 nan 8.290 nan 0.000 0.556 107 I N 1.187 121.740 120.570 -0.029 0.000 2.404 107 I HA 0.294 4.465 4.170 0.001 0.000 0.293 107 I C 0.061 176.162 176.117 -0.027 0.000 0.992 107 I CA -0.351 60.932 61.300 -0.028 0.000 1.149 107 I CB 1.651 39.664 38.000 0.023 0.000 1.315 107 I HN 0.258 nan 8.210 nan 0.000 0.446 108 T N 7.208 121.711 114.554 -0.086 0.000 2.758 108 T HA 0.516 4.867 4.350 0.001 0.000 0.285 108 T C -0.448 174.371 174.700 0.200 0.000 0.981 108 T CA -0.387 61.729 62.100 0.027 0.000 0.965 108 T CB 1.462 70.278 68.868 -0.086 0.000 0.927 108 T HN 0.299 nan 8.240 nan 0.000 0.448 109 L N 5.605 126.962 121.223 0.223 0.000 2.333 109 L HA 0.716 5.057 4.340 0.001 0.000 0.280 109 L C -1.399 175.628 176.870 0.261 0.000 1.004 109 L CA -0.774 54.189 54.840 0.205 0.000 0.820 109 L CB 0.741 42.905 42.059 0.176 0.000 1.247 109 L HN 0.725 nan 8.230 nan 0.000 0.416 110 Y N 2.345 122.699 120.300 0.091 0.000 2.504 110 Y HA 0.875 5.426 4.550 0.001 0.000 0.344 110 Y C 0.013 175.949 175.900 0.059 0.000 1.023 110 Y CA -1.112 57.032 58.100 0.074 0.000 1.020 110 Y CB 1.022 39.540 38.460 0.096 0.000 1.282 110 Y HN 0.735 nan 8.280 nan 0.000 0.454 111 G N 0.138 109.024 108.800 0.143 0.000 2.476 111 G HA2 0.417 4.377 3.960 0.001 0.000 0.269 111 G HA3 0.417 4.377 3.960 0.001 0.000 0.269 111 G C 0.275 175.257 174.900 0.138 0.000 1.195 111 G CA -0.287 44.858 45.100 0.074 0.000 0.843 111 G HN 1.125 nan 8.290 nan 0.000 0.545 112 T N -1.178 113.424 114.554 0.080 0.000 3.182 112 T HA 0.414 4.764 4.350 0.001 0.000 0.277 112 T C 1.023 175.772 174.700 0.081 0.000 1.013 112 T CA 0.263 62.428 62.100 0.107 0.000 0.900 112 T CB 0.257 69.174 68.868 0.081 0.000 1.098 112 T HN 0.709 nan 8.240 nan 0.000 0.543 113 G N 1.081 109.926 108.800 0.075 0.000 2.616 113 G HA2 0.368 4.329 3.960 0.001 0.000 0.268 113 G HA3 0.368 4.329 3.960 0.001 0.000 0.268 113 G C 0.637 175.567 174.900 0.050 0.000 1.213 113 G CA -0.288 44.847 45.100 0.059 0.000 0.926 113 G HN 0.308 nan 8.290 nan 0.000 0.523 114 E N -0.615 119.607 120.200 0.035 0.000 2.150 114 E HA -0.008 4.343 4.350 0.001 0.000 0.193 114 E C 0.771 177.384 176.600 0.021 0.000 0.985 114 E CA 1.186 57.602 56.400 0.026 0.000 0.814 114 E CB 0.045 29.755 29.700 0.017 0.000 0.752 114 E HN 0.423 nan 8.360 nan 0.000 0.466 115 K N -1.058 119.354 120.400 0.021 0.000 2.444 115 K HA 0.282 4.603 4.320 0.001 0.000 0.252 115 K C -2.286 174.327 176.600 0.022 0.000 0.993 115 K CA -2.186 54.108 56.287 0.012 0.000 0.847 115 K CB 1.880 34.378 32.500 -0.003 0.000 1.340 115 K HN -0.288 nan 8.250 nan 0.000 0.446 116 P HA -0.112 nan 4.420 nan 0.000 0.220 116 P C 0.962 178.280 177.300 0.030 0.000 1.148 116 P CA 0.754 63.870 63.100 0.027 0.000 0.803 116 P CB 0.164 31.874 31.700 0.016 0.000 0.782 117 I N -0.283 120.296 120.570 0.015 0.000 2.916 117 I HA -0.143 4.028 4.170 0.001 0.000 0.267 117 I C 1.130 177.267 176.117 0.033 0.000 1.263 117 I CA 1.414 62.725 61.300 0.020 0.000 1.471 117 I CB -0.624 37.374 38.000 -0.004 0.000 1.089 117 I HN -0.181 nan 8.210 nan 0.000 0.468 118 D N -0.194 120.229 120.400 0.038 0.000 2.269 118 D HA 0.032 4.672 4.640 0.001 0.000 0.208 118 D C 0.403 176.749 176.300 0.078 0.000 0.963 118 D CA 0.679 54.707 54.000 0.047 0.000 0.864 118 D CB 0.222 41.047 40.800 0.043 0.000 0.936 118 D HN 0.118 nan 8.370 nan 0.000 0.505 119 V N 1.511 121.485 119.914 0.100 0.000 2.378 119 V HA 0.234 4.355 4.120 0.001 0.000 0.288 119 V C -0.120 176.069 176.094 0.159 0.000 1.016 119 V CA -0.668 61.732 62.300 0.167 0.000 0.840 119 V CB 1.937 33.846 31.823 0.144 0.000 0.994 119 V HN -0.179 nan 8.190 nan 0.000 0.431 120 K N 5.966 126.481 120.400 0.192 0.000 2.358 120 K HA 0.663 4.983 4.320 0.001 0.000 0.260 120 K C -1.145 175.585 176.600 0.218 0.000 0.956 120 K CA -0.470 55.908 56.287 0.152 0.000 0.834 120 K CB 2.411 34.964 32.500 0.089 0.000 1.102 120 K HN 0.521 nan 8.250 nan 0.000 0.431 121 I N 2.157 122.847 120.570 0.199 0.000 2.362 121 I HA 0.475 4.646 4.170 0.001 0.000 0.289 121 I C 0.206 176.432 176.117 0.181 0.000 0.994 121 I CA -0.462 60.972 61.300 0.224 0.000 1.158 121 I CB 1.902 40.053 38.000 0.252 0.000 1.315 121 I HN 0.720 nan 8.210 nan 0.000 0.451 122 G N 5.780 114.672 108.800 0.153 0.000 2.698 122 G HA2 0.743 4.703 3.960 0.001 0.000 0.293 122 G HA3 0.743 4.703 3.960 0.001 0.000 0.293 122 G C -2.136 172.822 174.900 0.097 0.000 1.437 122 G CA -0.381 44.793 45.100 0.125 0.000 0.852 122 G HN 0.373 nan 8.290 nan 0.000 0.499 123 L N -0.388 120.891 121.223 0.094 0.000 2.710 123 L HA 0.742 5.083 4.340 0.001 0.000 0.260 123 L C -0.641 176.275 176.870 0.076 0.000 0.993 123 L CA -0.443 54.437 54.840 0.066 0.000 0.877 123 L CB 2.241 44.329 42.059 0.049 0.000 1.461 123 L HN 0.522 nan 8.230 nan 0.000 0.413 124 S N 3.166 118.902 115.700 0.061 0.000 2.422 124 S HA 0.825 5.296 4.470 0.001 0.000 0.308 124 S C -0.905 173.746 174.600 0.085 0.000 1.097 124 S CA -0.365 57.876 58.200 0.070 0.000 1.099 124 S CB 0.200 63.431 63.200 0.052 0.000 0.976 124 S HN 0.423 nan 8.310 nan 0.000 0.471 125 L N 2.946 124.239 121.223 0.117 0.000 2.436 125 L HA 0.564 4.905 4.340 0.001 0.000 0.268 125 L C -1.026 175.944 176.870 0.167 0.000 0.974 125 L CA -0.730 54.206 54.840 0.161 0.000 0.826 125 L CB 2.103 44.287 42.059 0.209 0.000 1.291 125 L HN 0.442 nan 8.230 nan 0.000 0.406 126 D N 1.282 121.787 120.400 0.176 0.000 2.505 126 D HA 0.307 4.948 4.640 0.001 0.000 0.249 126 D C 0.961 177.347 176.300 0.144 0.000 1.082 126 D CA -0.315 53.782 54.000 0.162 0.000 0.839 126 D CB 2.632 43.531 40.800 0.164 0.000 1.317 126 D HN 0.626 nan 8.370 nan 0.000 0.497 127 G N 2.318 111.180 108.800 0.102 0.000 2.479 127 G HA2 -0.184 3.777 3.960 0.001 0.000 0.220 127 G HA3 -0.184 3.777 3.960 0.001 0.000 0.220 127 G C 1.201 176.114 174.900 0.022 0.000 1.115 127 G CA 0.816 45.934 45.100 0.030 0.000 0.757 127 G HN 0.561 nan 8.290 nan 0.000 0.560 128 G N 0.282 109.122 108.800 0.067 0.000 2.813 128 G HA2 0.204 4.165 3.960 0.001 0.000 0.209 128 G HA3 0.204 4.165 3.960 0.001 0.000 0.209 128 G C 1.010 175.949 174.900 0.066 0.000 1.150 128 G CA 0.280 45.413 45.100 0.055 0.000 0.785 128 G HN 0.564 nan 8.290 nan 0.000 0.535 129 M N 1.262 120.918 119.600 0.093 0.000 2.240 129 M HA 0.426 4.907 4.480 0.001 0.000 0.333 129 M C 0.459 176.810 176.300 0.086 0.000 1.110 129 M CA -0.406 54.960 55.300 0.111 0.000 1.173 129 M CB 0.787 33.486 32.600 0.165 0.000 1.458 129 M HN 0.039 nan 8.290 nan 0.000 0.458 130 S N 1.864 117.618 115.700 0.091 0.000 2.572 130 S HA 0.257 4.728 4.470 0.001 0.000 0.279 130 S C -2.124 172.542 174.600 0.110 0.000 1.341 130 S CA -1.030 57.213 58.200 0.072 0.000 1.043 130 S CB 0.324 63.565 63.200 0.068 0.000 0.887 130 S HN 0.634 nan 8.310 nan 0.000 0.516 131 P HA -0.098 nan 4.420 nan 0.000 0.216 131 P C 1.607 179.032 177.300 0.207 0.000 1.150 131 P CA 1.905 65.058 63.100 0.090 0.000 0.843 131 P CB -0.229 31.464 31.700 -0.013 0.000 0.787 132 A N -0.065 122.845 122.820 0.151 0.000 1.908 132 A HA -0.236 4.085 4.320 0.001 0.000 0.218 132 A C 1.998 179.705 177.584 0.205 0.000 1.181 132 A CA 2.213 54.350 52.037 0.166 0.000 0.627 132 A CB -1.478 17.585 19.000 0.105 0.000 0.818 132 A HN 0.097 nan 8.150 nan 0.000 0.445 133 D N -1.676 118.835 120.400 0.186 0.000 2.144 133 D HA -0.160 4.480 4.640 0.001 0.000 0.199 133 D C 1.535 177.990 176.300 0.258 0.000 0.984 133 D CA 1.108 55.223 54.000 0.192 0.000 0.834 133 D CB -0.436 40.453 40.800 0.147 0.000 0.955 133 D HN 0.738 nan 8.370 nan 0.000 0.465 134 W N 1.887 123.245 121.300 0.097 0.000 2.335 134 W HA -0.151 4.510 4.660 0.001 0.000 0.311 134 W C 2.384 178.987 176.519 0.140 0.000 1.213 134 W CA 1.530 58.933 57.345 0.097 0.000 1.274 134 W CB -0.036 29.454 29.460 0.049 0.000 1.148 134 W HN -0.163 nan 8.180 nan 0.000 0.498 135 R N -1.281 119.474 120.500 0.424 0.000 2.096 135 R HA -0.230 4.111 4.340 0.001 0.000 0.235 135 R C 2.079 178.467 176.300 0.146 0.000 1.127 135 R CA 1.851 58.132 56.100 0.302 0.000 0.968 135 R CB -0.992 29.541 30.300 0.388 0.000 0.861 135 R HN 0.337 nan 8.270 nan 0.000 0.440 136 H N 0.889 120.007 119.070 0.081 0.000 2.353 136 H HA -0.101 4.456 4.556 0.001 0.000 0.300 136 H C 1.316 176.632 175.328 -0.021 0.000 1.090 136 H CA 2.002 58.073 56.048 0.039 0.000 1.327 136 H CB 0.021 29.813 29.762 0.049 0.000 1.383 136 H HN 0.097 nan 8.280 nan 0.000 0.508 137 D N -0.854 119.512 120.400 -0.056 0.000 2.149 137 D HA -0.084 4.557 4.640 0.001 0.000 0.201 137 D C 2.273 178.438 176.300 -0.225 0.000 0.972 137 D CA 1.012 54.934 54.000 -0.130 0.000 0.835 137 D CB -0.076 40.694 40.800 -0.050 0.000 0.966 137 D HN 0.266 nan 8.370 nan 0.000 0.476 138 V N 0.269 119.976 119.914 -0.346 0.000 2.649 138 V HA -0.028 4.093 4.120 0.001 0.000 0.248 138 V C 0.814 176.802 176.094 -0.177 0.000 1.054 138 V CA 0.837 62.914 62.300 -0.371 0.000 1.073 138 V CB -0.195 31.122 31.823 -0.845 0.000 0.699 138 V HN 0.091 nan 8.190 nan 0.000 0.463 139 N N 0.582 119.195 118.700 -0.145 0.000 2.813 139 N HA 0.295 5.035 4.740 0.001 0.000 0.282 139 N C -2.962 172.462 175.510 -0.145 0.000 1.748 139 N CA -1.589 51.389 53.050 -0.120 0.000 0.860 139 N CB 0.926 39.361 38.487 -0.088 0.000 1.204 139 N HN 0.220 nan 8.380 nan 0.000 0.490 140 P HA 0.325 nan 4.420 nan 0.000 0.280 140 P C -0.435 176.775 177.300 -0.149 0.000 1.244 140 P CA -0.211 62.776 63.100 -0.189 0.000 0.784 140 P CB 0.639 32.212 31.700 -0.212 0.000 0.913 141 R N 2.110 122.548 120.500 -0.104 0.000 3.641 141 R HA -0.164 4.176 4.340 0.001 0.000 0.286 141 R C 0.907 177.144 176.300 -0.104 0.000 1.153 141 R CA 0.512 56.559 56.100 -0.087 0.000 0.775 141 R CB -2.753 27.495 30.300 -0.088 0.000 1.215 141 R HN 0.948 nan 8.270 nan 0.000 0.474 142 G N 0.428 109.166 108.800 -0.103 0.000 2.221 142 G HA2 -0.408 3.553 3.960 0.001 0.000 0.265 142 G HA3 -0.408 3.553 3.960 0.001 0.000 0.265 142 G C 0.718 175.504 174.900 -0.190 0.000 1.041 142 G CA 0.811 45.844 45.100 -0.111 0.000 0.807 142 G HN 0.515 nan 8.290 nan 0.000 0.502 143 K N -1.204 119.021 120.400 -0.291 0.000 2.074 143 K HA -0.094 4.227 4.320 0.001 0.000 0.209 143 K C 0.262 176.446 176.600 -0.693 0.000 1.048 143 K CA 1.289 57.262 56.287 -0.524 0.000 0.926 143 K CB -0.089 32.005 32.500 -0.677 0.000 0.713 143 K HN 0.493 nan 8.250 nan 0.000 0.444 144 Y N 0.180 120.336 120.300 -0.240 0.000 2.328 144 Y HA 0.431 4.982 4.550 0.001 0.000 0.336 144 Y C -0.189 175.735 175.900 0.039 0.000 0.960 144 Y CA -0.784 57.228 58.100 -0.146 0.000 1.134 144 Y CB 1.620 39.771 38.460 -0.516 0.000 1.166 144 Y HN -0.085 nan 8.280 nan 0.000 0.464 145 M N 4.123 123.832 119.600 0.181 0.000 2.520 145 M HA 0.439 4.920 4.480 0.001 0.000 0.283 145 M C -2.961 172.958 176.300 -0.635 0.000 1.237 145 M CA -2.122 53.043 55.300 -0.226 0.000 0.885 145 M CB 2.755 35.241 32.600 -0.191 0.000 1.727 145 M HN 0.238 nan 8.290 nan 0.000 0.468 146 P HA 0.089 nan 4.420 nan 0.000 0.264 146 P C 0.799 177.818 177.300 -0.468 0.000 1.183 146 P CA 1.242 63.584 63.100 -1.263 0.000 0.763 146 P CB 0.407 31.536 31.700 -0.951 0.000 0.807 147 G N 1.722 110.375 108.800 -0.246 0.000 2.225 147 G HA2 -0.243 3.718 3.960 0.001 0.000 0.254 147 G HA3 -0.243 3.718 3.960 0.001 0.000 0.254 147 G C 0.093 174.972 174.900 -0.035 0.000 0.988 147 G CA -0.102 44.940 45.100 -0.098 0.000 0.625 147 G HN 0.538 nan 8.290 nan 0.000 0.527 148 K N 1.004 121.401 120.400 -0.005 0.000 2.095 148 K HA 0.517 4.837 4.320 0.001 0.000 0.252 148 K C -2.482 174.200 176.600 0.135 0.000 0.977 148 K CA -2.009 54.304 56.287 0.043 0.000 0.900 148 K CB 1.065 33.575 32.500 0.016 0.000 1.060 148 K HN -0.023 nan 8.250 nan 0.000 0.449 149 P HA -0.076 nan 4.420 nan 0.000 0.267 149 P C -0.314 177.096 177.300 0.183 0.000 1.200 149 P CA 0.627 63.802 63.100 0.125 0.000 0.772 149 P CB 0.590 32.317 31.700 0.045 0.000 0.855 150 A N 1.255 124.170 122.820 0.158 0.000 3.384 150 A HA -0.186 4.135 4.320 0.001 0.000 0.260 150 A C 1.504 179.129 177.584 0.067 0.000 1.168 150 A CA 0.968 53.007 52.037 0.004 0.000 1.253 150 A CB -2.974 16.097 19.000 0.118 0.000 1.122 150 A HN 0.768 nan 8.150 nan 0.000 0.934 151 W N 0.469 121.827 121.300 0.096 0.000 2.318 151 W HA -0.355 4.305 4.660 0.001 0.000 0.313 151 W C 2.039 178.624 176.519 0.110 0.000 1.221 151 W CA 2.992 60.427 57.345 0.150 0.000 1.266 151 W CB -0.470 29.090 29.460 0.165 0.000 1.150 151 W HN 1.000 nan 8.180 nan 0.000 0.496 152 Y N -0.213 120.090 120.300 0.004 0.000 2.256 152 Y HA -0.208 4.343 4.550 0.001 0.000 0.288 152 Y C 2.450 178.205 175.900 -0.240 0.000 1.155 152 Y CA 2.001 60.019 58.100 -0.136 0.000 1.203 152 Y CB -1.374 37.070 38.460 -0.027 0.000 0.980 152 Y HN -0.104 nan 8.280 nan 0.000 0.530 153 M N -0.674 118.319 119.600 -1.011 0.000 2.077 153 M HA -0.132 4.348 4.480 0.001 0.000 0.261 153 M C 2.190 178.241 176.300 -0.415 0.000 1.070 153 M CA 2.181 56.894 55.300 -0.979 0.000 1.125 153 M CB -0.684 30.986 32.600 -1.550 0.000 1.339 153 M HN 0.402 nan 8.290 nan 0.000 0.409 154 Y N 1.123 121.167 120.300 -0.427 0.000 2.145 154 Y HA -0.299 4.251 4.550 0.001 0.000 0.286 154 Y C 2.055 177.757 175.900 -0.330 0.000 1.145 154 Y CA 2.165 60.127 58.100 -0.230 0.000 1.148 154 Y CB -0.389 37.816 38.460 -0.424 0.000 0.981 154 Y HN 0.259 nan 8.280 nan 0.000 0.507 155 D N -0.691 119.291 120.400 -0.697 0.000 2.178 155 D HA -0.170 4.471 4.640 0.001 0.000 0.202 155 D C 2.295 178.355 176.300 -0.400 0.000 0.974 155 D CA 1.522 55.088 54.000 -0.723 0.000 0.841 155 D CB -0.333 39.929 40.800 -0.897 0.000 0.953 155 D HN 0.463 nan 8.370 nan 0.000 0.478 156 S N -1.362 114.164 115.700 -0.290 0.000 2.442 156 S HA -0.152 4.319 4.470 0.001 0.000 0.236 156 S C 2.173 176.617 174.600 -0.260 0.000 1.007 156 S CA 1.052 59.143 58.200 -0.182 0.000 0.965 156 S CB -0.676 62.490 63.200 -0.057 0.000 0.773 156 S HN 0.392 nan 8.310 nan 0.000 0.504 157 C N 1.384 120.457 119.300 -0.378 0.000 2.525 157 C HA 0.201 4.662 4.460 0.001 0.000 0.291 157 C C 2.842 177.430 174.990 -0.670 0.000 1.351 157 C CA 0.384 59.031 59.018 -0.620 0.000 1.771 157 C CB -0.672 26.542 27.740 -0.876 0.000 2.177 157 C HN 0.853 nan 8.230 nan 0.000 0.510 158 Q N 2.256 121.711 119.800 -0.577 0.000 2.245 158 Q HA -0.064 4.276 4.340 0.001 0.000 0.201 158 Q C 1.666 177.550 176.000 -0.194 0.000 0.955 158 Q CA 2.144 57.730 55.803 -0.362 0.000 0.870 158 Q CB -0.668 27.779 28.738 -0.486 0.000 0.945 158 Q HN 0.624 nan 8.270 nan 0.000 0.461 159 S N -0.062 115.516 115.700 -0.203 0.000 2.481 159 S HA 0.001 4.472 4.470 0.001 0.000 0.231 159 S C 0.460 174.995 174.600 -0.108 0.000 0.996 159 S CA 0.022 58.157 58.200 -0.107 0.000 0.942 159 S CB -0.223 62.920 63.200 -0.095 0.000 0.768 159 S HN 0.288 nan 8.310 nan 0.000 0.520 160 K N 1.484 121.781 120.400 -0.172 0.000 2.448 160 K HA 0.186 4.507 4.320 0.001 0.000 0.278 160 K C 0.566 177.105 176.600 -0.102 0.000 1.009 160 K CA -0.084 56.111 56.287 -0.154 0.000 0.995 160 K CB 0.324 32.688 32.500 -0.225 0.000 0.917 160 K HN 0.081 nan 8.250 nan 0.000 0.481 161 R N 0.922 121.378 120.500 -0.074 0.000 2.543 161 R HA 0.061 4.402 4.340 0.001 0.000 0.323 161 R C 0.158 176.431 176.300 -0.045 0.000 1.002 161 R CA -0.062 56.011 56.100 -0.045 0.000 1.106 161 R CB 0.253 30.537 30.300 -0.027 0.000 1.280 161 R HN 0.725 nan 8.270 nan 0.000 0.549 162 S N 0.011 115.672 115.700 -0.065 0.000 2.608 162 S HA 0.046 4.517 4.470 0.001 0.000 0.261 162 S C 0.999 175.570 174.600 -0.048 0.000 1.314 162 S CA -0.503 57.661 58.200 -0.059 0.000 0.992 162 S CB 1.443 64.595 63.200 -0.079 0.000 0.935 162 S HN 0.077 nan 8.310 nan 0.000 0.564 163 D N 0.259 120.637 120.400 -0.037 0.000 2.178 163 D HA -0.020 4.621 4.640 0.001 0.000 0.202 163 D C 0.048 176.334 176.300 -0.024 0.000 0.974 163 D CA 0.881 54.868 54.000 -0.023 0.000 0.841 163 D CB 0.069 40.859 40.800 -0.017 0.000 0.953 163 D HN 0.521 nan 8.370 nan 0.000 0.478 164 S N -0.679 114.994 115.700 -0.045 0.000 2.568 164 S HA 0.318 4.788 4.470 0.001 0.000 0.293 164 S C 0.676 175.210 174.600 -0.109 0.000 1.089 164 S CA -0.725 57.444 58.200 -0.050 0.000 0.945 164 S CB 2.395 65.572 63.200 -0.037 0.000 1.077 164 S HN 0.009 nan 8.310 nan 0.000 0.485 165 I N 2.234 122.718 120.570 -0.143 0.000 2.500 165 I HA 0.261 4.432 4.170 0.001 0.000 0.252 165 I C 0.935 176.883 176.117 -0.281 0.000 1.142 165 I CA 1.562 62.687 61.300 -0.292 0.000 1.451 165 I CB -0.437 37.284 38.000 -0.465 0.000 1.093 165 I HN 1.002 nan 8.210 nan 0.000 0.430 166 G N -0.880 107.810 108.800 -0.184 0.000 2.699 166 G HA2 -0.211 3.750 3.960 0.001 0.000 0.686 166 G HA3 -0.211 3.750 3.960 0.001 0.000 0.686 166 G C 0.377 175.169 174.900 -0.181 0.000 1.301 166 G CA -0.315 44.683 45.100 -0.169 0.000 0.816 166 G HN 0.237 nan 8.290 nan 0.000 0.595 167 V N 1.288 121.105 119.914 -0.163 0.000 2.392 167 V HA -0.075 4.045 4.120 0.001 0.000 0.249 167 V C 2.656 178.546 176.094 -0.339 0.000 1.059 167 V CA 2.683 64.875 62.300 -0.179 0.000 1.051 167 V CB -0.566 31.181 31.823 -0.127 0.000 0.658 167 V HN 0.627 nan 8.190 nan 0.000 0.455 168 L N -0.616 120.347 121.223 -0.433 0.000 2.633 168 L HA -0.079 4.262 4.340 0.001 0.000 0.235 168 L C 1.667 178.173 176.870 -0.607 0.000 1.163 168 L CA 0.691 55.180 54.840 -0.587 0.000 0.859 168 L CB -0.505 41.245 42.059 -0.515 0.000 0.973 168 L HN 0.475 nan 8.230 nan 0.000 0.451 169 C N -1.743 117.295 119.300 -0.437 0.000 3.336 169 C HA 0.078 4.539 4.460 0.001 0.000 0.291 169 C C 2.316 177.299 174.990 -0.012 0.000 1.363 169 C CA 0.106 58.909 59.018 -0.359 0.000 1.737 169 C CB -0.399 26.983 27.740 -0.596 0.000 2.274 169 C HN 0.573 nan 8.230 nan 0.000 0.663 170 S N 0.632 116.312 115.700 -0.032 0.000 2.575 170 S HA 0.357 4.828 4.470 0.001 0.000 0.215 170 S C 0.704 175.408 174.600 0.173 0.000 0.966 170 S CA 0.308 58.595 58.200 0.144 0.000 0.911 170 S CB -0.119 63.133 63.200 0.086 0.000 0.780 170 S HN 0.502 nan 8.310 nan 0.000 0.514 171 A N 1.132 124.024 122.820 0.120 0.000 2.440 171 A HA 0.561 4.881 4.320 0.001 0.000 0.251 171 A C 1.259 179.038 177.584 0.325 0.000 1.089 171 A CA -0.498 51.656 52.037 0.195 0.000 0.779 171 A CB 0.364 19.432 19.000 0.114 0.000 1.022 171 A HN 0.241 nan 8.150 nan 0.000 0.492 172 V N 1.851 121.953 119.914 0.313 0.000 2.346 172 V HA -0.041 4.080 4.120 0.001 0.000 0.244 172 V C 0.690 177.017 176.094 0.389 0.000 1.037 172 V CA 1.439 63.922 62.300 0.306 0.000 1.029 172 V CB -0.679 31.298 31.823 0.257 0.000 0.663 172 V HN 0.719 nan 8.190 nan 0.000 0.454 173 F N 0.347 120.481 119.950 0.306 0.000 2.427 173 F HA 0.510 5.037 4.527 0.002 0.000 0.348 173 F C -1.003 175.049 175.800 0.420 0.000 1.125 173 F CA -0.948 57.250 58.000 0.330 0.000 0.989 173 F CB 1.435 40.578 39.000 0.239 0.000 1.165 173 F HN 0.170 nan 8.300 nan 0.000 0.442 174 W N 7.140 128.581 121.300 0.235 0.000 2.647 174 W HA 0.543 5.204 4.660 0.001 0.000 0.328 174 W C -1.680 174.887 176.519 0.079 0.000 1.018 174 W CA -1.447 55.987 57.345 0.148 0.000 1.245 174 W CB 1.556 30.947 29.460 -0.116 0.000 1.356 174 W HN 0.388 nan 8.180 nan 0.000 0.443 175 S N 4.021 119.998 115.700 0.461 0.000 2.482 175 S HA 0.397 4.867 4.470 0.001 0.000 0.303 175 S C 0.129 174.818 174.600 0.148 0.000 1.091 175 S CA -0.343 57.978 58.200 0.201 0.000 1.057 175 S CB 1.449 64.863 63.200 0.357 0.000 1.031 175 S HN 0.594 nan 8.310 nan 0.000 0.485 176 Q N 2.433 122.218 119.800 -0.025 0.000 2.194 176 Q HA 0.183 4.523 4.340 0.001 0.000 0.214 176 Q C -0.030 176.003 176.000 0.055 0.000 0.838 176 Q CA -0.210 55.623 55.803 0.050 0.000 0.972 176 Q CB 0.256 29.010 28.738 0.026 0.000 1.131 176 Q HN 0.653 nan 8.270 nan 0.000 0.498 177 N N 2.135 120.868 118.700 0.055 0.000 2.442 177 N HA 0.018 4.758 4.740 0.001 0.000 0.265 177 N C -0.795 174.733 175.510 0.030 0.000 1.138 177 N CA -0.083 52.992 53.050 0.041 0.000 0.956 177 N CB 0.620 39.138 38.487 0.051 0.000 1.067 177 N HN 0.064 nan 8.380 nan 0.000 0.474 178 N N 2.056 120.755 118.700 -0.002 0.000 2.492 178 N HA 0.110 4.851 4.740 0.001 0.000 0.262 178 N C 1.180 176.664 175.510 -0.043 0.000 1.202 178 N CA 0.798 53.821 53.050 -0.044 0.000 0.926 178 N CB 0.819 39.265 38.487 -0.068 0.000 1.078 178 N HN 0.835 nan 8.380 nan 0.000 0.454 179 G N 0.391 109.150 108.800 -0.069 0.000 2.179 179 G HA2 -0.285 3.676 3.960 0.001 0.000 0.260 179 G HA3 -0.285 3.676 3.960 0.001 0.000 0.260 179 G C 0.111 175.022 174.900 0.018 0.000 0.977 179 G CA 0.032 45.114 45.100 -0.029 0.000 0.641 179 G HN 0.557 nan 8.290 nan 0.000 0.533 180 L N 0.880 122.128 121.223 0.041 0.000 2.559 180 L HA 0.448 4.788 4.340 0.001 0.000 0.282 180 L C 0.441 177.364 176.870 0.087 0.000 1.232 180 L CA 0.971 55.859 54.840 0.081 0.000 0.885 180 L CB 0.498 42.636 42.059 0.131 0.000 1.131 180 L HN 0.397 nan 8.230 nan 0.000 0.498 181 Q N 5.702 125.551 119.800 0.082 0.000 2.321 181 Q HA 0.599 4.939 4.340 0.001 0.000 0.270 181 Q C -1.474 174.581 176.000 0.092 0.000 1.032 181 Q CA -0.593 55.262 55.803 0.088 0.000 0.784 181 Q CB 2.214 31.001 28.738 0.081 0.000 1.264 181 Q HN 0.591 nan 8.270 nan 0.000 0.448 182 L N 2.191 123.452 121.223 0.064 0.000 2.362 182 L HA 0.587 4.928 4.340 0.001 0.000 0.275 182 L C -0.735 176.163 176.870 0.046 0.000 0.998 182 L CA -0.585 54.276 54.840 0.034 0.000 0.820 182 L CB 2.115 44.128 42.059 -0.078 0.000 1.270 182 L HN 0.564 nan 8.230 nan 0.000 0.415 183 Q N 2.544 122.397 119.800 0.088 0.000 2.309 183 Q HA 0.275 4.616 4.340 0.001 0.000 0.273 183 Q C -0.545 175.517 176.000 0.103 0.000 1.040 183 Q CA -0.598 55.256 55.803 0.085 0.000 0.834 183 Q CB 1.769 30.563 28.738 0.093 0.000 1.345 183 Q HN 0.589 nan 8.270 nan 0.000 0.414 184 N N 1.515 120.255 118.700 0.066 0.000 2.756 184 N HA -0.197 4.544 4.740 0.001 0.000 0.248 184 N C -2.015 173.537 175.510 0.070 0.000 1.062 184 N CA 1.612 54.705 53.050 0.071 0.000 0.696 184 N CB -1.188 37.358 38.487 0.099 0.000 0.946 184 N HN 0.490 nan 8.380 nan 0.000 0.548 185 L N -4.671 116.579 121.223 0.046 0.000 2.630 185 L HA 0.837 5.178 4.340 0.001 0.000 0.258 185 L C -0.278 176.611 176.870 0.031 0.000 1.072 185 L CA -0.795 54.073 54.840 0.046 0.000 0.885 185 L CB 1.287 43.374 42.059 0.046 0.000 1.502 185 L HN -0.099 nan 8.230 nan 0.000 0.406 186 T N 1.254 115.839 114.554 0.051 0.000 2.824 186 T HA 0.808 5.159 4.350 0.001 0.000 0.282 186 T C -0.623 174.118 174.700 0.069 0.000 0.993 186 T CA -0.037 62.095 62.100 0.055 0.000 0.967 186 T CB 1.135 70.043 68.868 0.067 0.000 0.960 186 T HN 0.524 nan 8.240 nan 0.000 0.441 187 I N 2.615 123.219 120.570 0.057 0.000 2.418 187 I HA 0.473 4.644 4.170 0.001 0.000 0.287 187 I C -0.163 176.021 176.117 0.111 0.000 1.008 187 I CA -0.597 60.760 61.300 0.096 0.000 1.104 187 I CB 1.969 40.006 38.000 0.062 0.000 1.264 187 I HN 0.557 nan 8.210 nan 0.000 0.438 188 E N 5.642 125.921 120.200 0.133 0.000 2.275 188 E HA 0.261 4.612 4.350 0.001 0.000 0.270 188 E C -1.234 175.446 176.600 0.133 0.000 0.882 188 E CA -0.770 55.702 56.400 0.120 0.000 0.758 188 E CB 1.600 31.360 29.700 0.100 0.000 1.195 188 E HN 0.466 nan 8.360 nan 0.000 0.419 189 N N 2.858 121.638 118.700 0.134 0.000 2.437 189 N HA 0.041 4.782 4.740 0.001 0.000 0.243 189 N C 0.218 175.787 175.510 0.098 0.000 1.041 189 N CA 0.104 53.231 53.050 0.127 0.000 0.940 189 N CB 1.198 39.771 38.487 0.144 0.000 1.133 189 N HN 0.592 nan 8.380 nan 0.000 0.506 190 T N 1.175 115.780 114.554 0.084 0.000 3.194 190 T HA -0.019 4.331 4.350 0.001 0.000 0.251 190 T C 1.832 176.561 174.700 0.049 0.000 1.132 190 T CA -0.188 61.949 62.100 0.062 0.000 1.028 190 T CB -0.029 68.872 68.868 0.055 0.000 0.976 190 T HN 0.333 nan 8.240 nan 0.000 0.535 191 L N 1.996 123.252 121.223 0.055 0.000 2.043 191 L HA 0.145 4.485 4.340 0.001 0.000 0.212 191 L C 1.911 178.789 176.870 0.014 0.000 1.075 191 L CA 1.934 56.794 54.840 0.034 0.000 0.752 191 L CB -1.289 40.797 42.059 0.045 0.000 0.891 191 L HN 0.616 nan 8.230 nan 0.000 0.432 192 G N -0.781 108.037 108.800 0.029 0.000 2.652 192 G HA2 -0.417 3.544 3.960 0.001 0.000 0.318 192 G HA3 -0.417 3.544 3.960 0.001 0.000 0.318 192 G C 0.458 175.356 174.900 -0.004 0.000 1.295 192 G CA 0.537 45.649 45.100 0.019 0.000 0.999 192 G HN 0.419 nan 8.290 nan 0.000 0.548 193 D N 1.376 121.768 120.400 -0.013 0.000 2.395 193 D HA 0.246 4.887 4.640 0.001 0.000 0.226 193 D C 2.179 178.456 176.300 -0.039 0.000 1.146 193 D CA 0.955 54.939 54.000 -0.027 0.000 0.830 193 D CB 0.112 40.895 40.800 -0.028 0.000 0.958 193 D HN 0.518 nan 8.370 nan 0.000 0.501 194 S N -0.624 115.049 115.700 -0.045 0.000 2.562 194 S HA 0.036 4.507 4.470 0.001 0.000 0.221 194 S C 0.941 175.485 174.600 -0.093 0.000 0.975 194 S CA -0.223 57.946 58.200 -0.052 0.000 0.918 194 S CB -0.222 62.957 63.200 -0.036 0.000 0.772 194 S HN 0.121 nan 8.310 nan 0.000 0.531 195 V N -0.289 119.535 119.914 -0.148 0.000 3.046 195 V HA 0.710 4.831 4.120 0.001 0.000 0.316 195 V C -0.377 175.620 176.094 -0.161 0.000 1.104 195 V CA -1.057 61.077 62.300 -0.277 0.000 1.006 195 V CB 1.424 32.833 31.823 -0.690 0.000 1.058 195 V HN 0.280 nan 8.190 nan 0.000 0.440 196 D N 1.738 122.080 120.400 -0.097 0.000 2.398 196 D HA 0.438 5.079 4.640 0.001 0.000 0.264 196 D C 1.030 177.416 176.300 0.143 0.000 1.263 196 D CA 0.086 54.117 54.000 0.052 0.000 1.037 196 D CB 0.771 41.630 40.800 0.098 0.000 1.101 196 D HN 0.872 nan 8.370 nan 0.000 0.551 197 A N -0.834 122.055 122.820 0.115 0.000 2.235 197 A HA 0.330 4.651 4.320 0.001 0.000 0.208 197 A C 1.299 178.959 177.584 0.127 0.000 1.172 197 A CA 0.686 52.786 52.037 0.105 0.000 0.786 197 A CB -1.151 17.882 19.000 0.055 0.000 0.804 197 A HN 0.581 nan 8.150 nan 0.000 0.479 198 G N -0.226 108.667 108.800 0.155 0.000 2.494 198 G HA2 0.286 4.247 3.960 0.001 0.000 0.270 198 G HA3 0.286 4.247 3.960 0.001 0.000 0.270 198 G C -0.079 174.779 174.900 -0.070 0.000 1.423 198 G CA -0.488 44.629 45.100 0.028 0.000 1.055 198 G HN 0.354 nan 8.290 nan 0.000 0.536 199 N N 0.059 118.625 118.700 -0.224 0.000 2.416 199 N HA 0.128 4.869 4.740 0.001 0.000 0.265 199 N C -0.773 174.446 175.510 -0.486 0.000 1.195 199 N CA 0.052 52.973 53.050 -0.215 0.000 0.943 199 N CB 0.045 38.450 38.487 -0.137 0.000 1.115 199 N HN 0.392 nan 8.380 nan 0.000 0.481 200 H N 3.684 122.789 119.070 0.057 0.000 2.490 200 H HA 0.266 4.823 4.556 0.001 0.000 0.230 200 H C -2.489 172.882 175.328 0.072 0.000 1.417 200 H CA -1.450 54.633 56.048 0.058 0.000 1.449 200 H CB 0.678 30.473 29.762 0.055 0.000 1.649 200 H HN 0.543 nan 8.280 nan 0.000 0.519 201 P HA 0.180 nan 4.420 nan 0.000 0.267 201 P C -0.362 177.024 177.300 0.143 0.000 1.205 201 P CA 0.053 63.234 63.100 0.135 0.000 0.765 201 P CB 0.912 32.666 31.700 0.089 0.000 0.828 202 A N 3.508 126.421 122.820 0.155 0.000 2.872 202 A HA 0.361 4.682 4.320 0.001 0.000 0.305 202 A C -0.562 177.121 177.584 0.166 0.000 1.171 202 A CA -0.480 51.647 52.037 0.150 0.000 0.782 202 A CB 0.276 19.361 19.000 0.142 0.000 1.329 202 A HN 0.273 nan 8.150 nan 0.000 0.432 203 V N 1.834 121.848 119.914 0.168 0.000 2.637 203 V HA 0.335 4.456 4.120 0.001 0.000 0.296 203 V C 1.519 177.745 176.094 0.220 0.000 1.046 203 V CA 0.861 63.286 62.300 0.208 0.000 1.066 203 V CB 0.971 32.898 31.823 0.172 0.000 0.968 203 V HN 0.988 nan 8.190 nan 0.000 0.483 204 A N 4.969 127.935 122.820 0.244 0.000 1.844 204 A HA 0.293 4.613 4.320 0.001 0.000 0.212 204 A C 0.585 178.355 177.584 0.310 0.000 1.221 204 A CA 0.837 53.020 52.037 0.242 0.000 0.607 204 A CB -0.050 19.068 19.000 0.197 0.000 0.878 204 A HN 0.599 nan 8.150 nan 0.000 0.451 205 L N -0.347 121.091 121.223 0.360 0.000 2.356 205 L HA 0.599 4.939 4.340 0.001 0.000 0.277 205 L C -0.368 176.802 176.870 0.500 0.000 0.996 205 L CA -0.579 54.522 54.840 0.436 0.000 0.822 205 L CB 1.672 43.940 42.059 0.348 0.000 1.256 205 L HN 0.364 nan 8.230 nan 0.000 0.413 206 R N 2.695 123.462 120.500 0.444 0.000 2.494 206 R HA 0.701 5.042 4.340 0.001 0.000 0.305 206 R C -1.300 175.256 176.300 0.428 0.000 0.959 206 R CA -0.305 55.996 56.100 0.334 0.000 0.864 206 R CB 1.603 31.948 30.300 0.075 0.000 1.159 206 R HN 0.735 nan 8.270 nan 0.000 0.446 207 T N 1.872 116.631 114.554 0.342 0.000 2.881 207 T HA 0.302 4.653 4.350 0.001 0.000 0.290 207 T C -0.688 174.168 174.700 0.261 0.000 1.000 207 T CA -0.675 61.630 62.100 0.342 0.000 0.978 207 T CB 1.261 70.336 68.868 0.345 0.000 0.997 207 T HN 0.662 nan 8.240 nan 0.000 0.443 208 D N 2.685 123.245 120.400 0.267 0.000 2.474 208 D HA 0.237 4.878 4.640 0.001 0.000 0.213 208 D C 1.158 177.541 176.300 0.138 0.000 1.120 208 D CA -0.026 54.099 54.000 0.208 0.000 0.836 208 D CB 0.422 41.376 40.800 0.257 0.000 1.019 208 D HN 0.686 nan 8.370 nan 0.000 0.507 209 G N 0.307 109.179 108.800 0.120 0.000 2.539 209 G HA2 0.257 4.218 3.960 0.001 0.000 0.258 209 G HA3 0.257 4.218 3.960 0.001 0.000 0.258 209 G C -0.417 174.477 174.900 -0.009 0.000 1.202 209 G CA -0.177 44.953 45.100 0.050 0.000 0.851 209 G HN -0.122 nan 8.290 nan 0.000 0.556 210 D N -0.928 119.421 120.400 -0.085 0.000 2.253 210 D HA 0.283 4.924 4.640 0.001 0.000 0.249 210 D C 0.429 176.503 176.300 -0.377 0.000 1.049 210 D CA 0.037 53.907 54.000 -0.217 0.000 0.929 210 D CB 0.637 41.307 40.800 -0.216 0.000 1.176 210 D HN 0.483 nan 8.370 nan 0.000 0.437 211 Q N -0.432 118.904 119.800 -0.773 0.000 2.470 211 Q HA -0.131 4.210 4.340 0.001 0.000 0.294 211 Q C -1.002 174.727 176.000 -0.452 0.000 1.356 211 Q CA 0.060 55.079 55.803 -1.307 0.000 0.805 211 Q CB -1.575 26.468 28.738 -1.158 0.000 1.157 211 Q HN 0.190 nan 8.270 nan 0.000 0.431 212 V N 1.136 120.944 119.914 -0.177 0.000 2.481 212 V HA 0.268 4.389 4.120 0.001 0.000 0.286 212 V C 0.362 176.603 176.094 0.245 0.000 1.042 212 V CA -0.136 62.210 62.300 0.077 0.000 0.928 212 V CB 1.769 33.650 31.823 0.097 0.000 0.986 212 V HN 0.230 nan 8.190 nan 0.000 0.462 213 Q N 4.518 124.444 119.800 0.210 0.000 2.330 213 Q HA 0.653 4.994 4.340 0.001 0.000 0.269 213 Q C -1.279 174.784 176.000 0.105 0.000 1.022 213 Q CA -0.356 55.557 55.803 0.184 0.000 0.796 213 Q CB 2.775 31.614 28.738 0.167 0.000 1.271 213 Q HN 0.642 nan 8.270 nan 0.000 0.450 214 I N 2.502 123.113 120.570 0.069 0.000 2.410 214 I HA 0.344 4.515 4.170 0.001 0.000 0.286 214 I C -0.721 175.397 176.117 0.001 0.000 1.009 214 I CA -0.468 60.838 61.300 0.010 0.000 1.111 214 I CB 1.385 39.359 38.000 -0.043 0.000 1.262 214 I HN 0.546 nan 8.210 nan 0.000 0.443 215 N N 5.554 124.257 118.700 0.005 0.000 2.352 215 N HA 0.193 4.934 4.740 0.001 0.000 0.291 215 N C -0.364 175.147 175.510 0.002 0.000 1.040 215 N CA -0.373 52.681 53.050 0.006 0.000 0.864 215 N CB 1.334 39.831 38.487 0.017 0.000 1.440 215 N HN 0.627 nan 8.380 nan 0.000 0.483 216 N N 1.995 120.692 118.700 -0.004 0.000 2.714 216 N HA -0.166 4.575 4.740 0.001 0.000 0.253 216 N C -1.900 173.609 175.510 -0.001 0.000 1.024 216 N CA 0.556 53.606 53.050 -0.001 0.000 0.726 216 N CB -1.013 37.479 38.487 0.009 0.000 0.908 216 N HN 0.273 nan 8.380 nan 0.000 0.542 217 V N 1.081 120.983 119.914 -0.020 0.000 2.715 217 V HA 0.521 4.641 4.120 0.001 0.000 0.310 217 V C 0.093 176.178 176.094 -0.014 0.000 1.054 217 V CA -1.020 61.262 62.300 -0.029 0.000 0.928 217 V CB 2.050 33.828 31.823 -0.074 0.000 1.007 217 V HN 0.296 nan 8.190 nan 0.000 0.437 218 N N 3.620 122.329 118.700 0.016 0.000 2.419 218 N HA 0.581 5.322 4.740 0.001 0.000 0.277 218 N C -0.933 174.596 175.510 0.031 0.000 1.006 218 N CA -0.231 52.867 53.050 0.080 0.000 0.923 218 N CB 1.918 40.477 38.487 0.119 0.000 1.140 218 N HN 0.518 nan 8.380 nan 0.000 0.488 219 I N 2.999 123.564 120.570 -0.008 0.000 2.382 219 I HA 0.346 4.517 4.170 0.001 0.000 0.285 219 I C -0.508 175.617 176.117 0.013 0.000 1.007 219 I CA -0.489 60.797 61.300 -0.024 0.000 1.142 219 I CB 1.052 38.978 38.000 -0.123 0.000 1.289 219 I HN 0.160 nan 8.210 nan 0.000 0.453 220 L N 6.202 127.466 121.223 0.068 0.000 2.333 220 L HA 0.898 5.238 4.340 0.001 0.000 0.280 220 L C 0.385 177.311 176.870 0.094 0.000 1.004 220 L CA -0.277 54.614 54.840 0.086 0.000 0.820 220 L CB 1.788 43.914 42.059 0.112 0.000 1.247 220 L HN 0.786 nan 8.230 nan 0.000 0.416 221 G N 1.884 110.735 108.800 0.086 0.000 2.664 221 G HA2 0.526 4.487 3.960 0.001 0.000 0.303 221 G HA3 0.526 4.487 3.960 0.001 0.000 0.303 221 G C -0.508 174.443 174.900 0.085 0.000 1.243 221 G CA -0.294 44.865 45.100 0.098 0.000 0.826 221 G HN 0.354 nan 8.290 nan 0.000 0.498 222 R N -0.952 119.605 120.500 0.095 0.000 3.319 222 R HA 0.317 4.658 4.340 0.001 0.000 0.126 222 R C 0.290 176.655 176.300 0.108 0.000 1.797 222 R CA -0.210 55.942 56.100 0.087 0.000 1.391 222 R CB -0.719 29.627 30.300 0.076 0.000 1.312 222 R HN 0.515 nan 8.270 nan 0.000 0.455 223 Q N 1.847 121.724 119.800 0.129 0.000 2.274 223 Q HA 0.204 4.545 4.340 0.001 0.000 0.256 223 Q C -1.029 175.073 176.000 0.170 0.000 0.927 223 Q CA 0.167 56.060 55.803 0.149 0.000 0.939 223 Q CB 0.433 29.265 28.738 0.157 0.000 1.201 223 Q HN 0.373 nan 8.270 nan 0.000 0.426 224 N N 2.390 121.198 118.700 0.180 0.000 2.756 224 N HA -0.192 4.549 4.740 0.001 0.000 0.248 224 N C -0.003 175.657 175.510 0.249 0.000 1.062 224 N CA 0.666 53.853 53.050 0.228 0.000 0.696 224 N CB -0.961 37.712 38.487 0.311 0.000 0.946 224 N HN 0.658 nan 8.380 nan 0.000 0.548 225 T N -0.474 114.207 114.554 0.211 0.000 2.665 225 T HA -0.191 4.160 4.350 0.001 0.000 0.268 225 T C 0.400 175.305 174.700 0.341 0.000 1.035 225 T CA 1.347 63.584 62.100 0.228 0.000 1.151 225 T CB -0.097 68.870 68.868 0.166 0.000 0.862 225 T HN 0.413 nan 8.240 nan 0.000 0.438 226 F N 0.976 121.016 119.950 0.150 0.000 2.477 226 F HA 0.606 5.134 4.527 0.001 0.000 0.335 226 F C -1.511 174.402 175.800 0.187 0.000 1.130 226 F CA -3.064 55.042 58.000 0.176 0.000 0.948 226 F CB 1.003 40.097 39.000 0.157 0.000 1.154 226 F HN -0.013 nan 8.300 nan 0.000 0.439 227 F N 6.932 126.805 119.950 -0.130 0.000 2.507 227 F HA 0.612 5.140 4.527 0.002 0.000 0.328 227 F C -1.006 174.627 175.800 -0.277 0.000 1.136 227 F CA -0.916 56.991 58.000 -0.155 0.000 0.930 227 F CB 1.488 40.469 39.000 -0.032 0.000 1.166 227 F HN 0.392 nan 8.300 nan 0.000 0.436 228 V N 2.169 122.030 119.914 -0.089 0.000 2.547 228 V HA 0.919 5.040 4.120 0.001 0.000 0.299 228 V C -0.358 175.904 176.094 0.279 0.000 1.040 228 V CA -0.201 62.132 62.300 0.055 0.000 0.913 228 V CB 1.135 32.944 31.823 -0.023 0.000 0.992 228 V HN 0.831 nan 8.190 nan 0.000 0.449 229 T N 0.265 114.963 114.554 0.240 0.000 2.865 229 T HA 0.489 4.840 4.350 0.001 0.000 0.294 229 T C 0.012 174.809 174.700 0.161 0.000 1.119 229 T CA -0.177 62.054 62.100 0.218 0.000 1.007 229 T CB 2.060 71.026 68.868 0.162 0.000 1.225 229 T HN 0.949 nan 8.240 nan 0.000 0.515 230 N N 0.269 119.048 118.700 0.132 0.000 2.275 230 N HA 0.166 4.906 4.740 0.001 0.000 0.236 230 N C 0.143 175.707 175.510 0.089 0.000 1.154 230 N CA -0.435 52.677 53.050 0.104 0.000 0.866 230 N CB 0.265 38.804 38.487 0.088 0.000 1.093 230 N HN 0.498 nan 8.380 nan 0.000 0.515 231 S N -0.737 115.025 115.700 0.103 0.000 2.568 231 S HA 0.501 4.971 4.470 0.001 0.000 0.282 231 S C 0.793 175.457 174.600 0.107 0.000 1.338 231 S CA -0.022 58.237 58.200 0.098 0.000 1.045 231 S CB 0.321 63.593 63.200 0.119 0.000 0.873 231 S HN 0.517 nan 8.310 nan 0.000 0.516 232 G N 1.056 109.906 108.800 0.084 0.000 2.849 232 G HA2 0.356 4.316 3.960 0.001 0.000 0.174 232 G HA3 0.356 4.316 3.960 0.001 0.000 0.174 232 G C 1.195 176.160 174.900 0.108 0.000 1.370 232 G CA -0.046 45.098 45.100 0.073 0.000 1.040 232 G HN 1.195 nan 8.290 nan 0.000 0.582 233 V N -1.905 118.043 119.914 0.057 0.000 3.141 233 V HA -0.022 4.099 4.120 0.001 0.000 0.265 233 V C 1.959 178.134 176.094 0.136 0.000 1.126 233 V CA 1.807 64.167 62.300 0.099 0.000 1.141 233 V CB -0.722 31.030 31.823 -0.118 0.000 0.743 233 V HN 0.585 nan 8.190 nan 0.000 0.492 234 Q N 0.723 120.570 119.800 0.078 0.000 2.515 234 Q HA 0.004 4.345 4.340 0.001 0.000 0.212 234 Q C 0.636 176.668 176.000 0.053 0.000 0.970 234 Q CA 0.458 56.294 55.803 0.054 0.000 0.941 234 Q CB -0.280 28.472 28.738 0.023 0.000 0.998 234 Q HN 0.779 nan 8.270 nan 0.000 0.518 235 N N 1.555 120.317 118.700 0.104 0.000 2.671 235 N HA -0.197 4.544 4.740 0.001 0.000 0.261 235 N C -1.342 174.149 175.510 -0.031 0.000 1.053 235 N CA 0.972 54.064 53.050 0.070 0.000 0.732 235 N CB -0.698 37.834 38.487 0.074 0.000 0.887 235 N HN 0.478 nan 8.380 nan 0.000 0.546 236 R N -0.822 119.670 120.500 -0.014 0.000 2.690 236 R HA 0.425 4.765 4.340 0.001 0.000 0.269 236 R C -0.695 175.602 176.300 -0.004 0.000 1.037 236 R CA -1.092 54.985 56.100 -0.038 0.000 0.877 236 R CB 0.542 30.822 30.300 -0.032 0.000 1.255 236 R HN 0.009 nan 8.270 nan 0.000 0.467 237 L N 1.528 122.750 121.223 -0.002 0.000 2.456 237 L HA 0.206 4.547 4.340 0.001 0.000 0.272 237 L C 0.467 177.352 176.870 0.024 0.000 1.189 237 L CA 0.479 55.337 54.840 0.030 0.000 0.846 237 L CB 0.412 42.500 42.059 0.047 0.000 1.111 237 L HN 0.588 nan 8.230 nan 0.000 0.475 238 E N -0.191 120.029 120.200 0.033 0.000 2.316 238 E HA 0.290 4.641 4.350 0.001 0.000 0.258 238 E C 0.021 176.635 176.600 0.023 0.000 0.952 238 E CA -0.283 56.132 56.400 0.025 0.000 0.818 238 E CB 1.862 31.579 29.700 0.029 0.000 1.260 238 E HN 0.671 nan 8.360 nan 0.000 0.416 239 T N -2.387 112.176 114.554 0.014 0.000 3.044 239 T HA 0.144 4.495 4.350 0.001 0.000 0.260 239 T C 0.428 175.133 174.700 0.008 0.000 1.019 239 T CA -0.206 61.900 62.100 0.010 0.000 0.921 239 T CB 0.072 68.942 68.868 0.003 0.000 1.053 239 T HN 0.199 nan 8.240 nan 0.000 0.533 240 N N 1.198 119.905 118.700 0.010 0.000 2.687 240 N HA 0.318 5.059 4.740 0.001 0.000 0.275 240 N C -1.248 174.268 175.510 0.011 0.000 1.789 240 N CA -0.368 52.685 53.050 0.006 0.000 0.806 240 N CB 0.693 39.180 38.487 -0.001 0.000 1.256 240 N HN 0.440 nan 8.380 nan 0.000 0.500 241 R N 0.783 121.296 120.500 0.021 0.000 2.563 241 R HA 0.228 4.568 4.340 0.001 0.000 0.262 241 R C -1.779 174.547 176.300 0.043 0.000 1.128 241 R CA -0.448 55.667 56.100 0.026 0.000 0.969 241 R CB 1.038 31.355 30.300 0.029 0.000 1.251 241 R HN 0.061 nan 8.270 nan 0.000 0.442 242 Q N 4.997 124.824 119.800 0.045 0.000 2.907 242 Q HA 0.365 4.706 4.340 0.001 0.000 0.262 242 Q C -2.405 173.640 176.000 0.076 0.000 0.997 242 Q CA -1.899 53.950 55.803 0.076 0.000 0.797 242 Q CB 1.252 30.039 28.738 0.082 0.000 1.228 242 Q HN 0.364 nan 8.270 nan 0.000 0.466 243 P HA 0.151 nan 4.420 nan 0.000 0.271 243 P C -0.846 176.508 177.300 0.090 0.000 1.216 243 P CA -0.064 63.062 63.100 0.044 0.000 0.776 243 P CB 0.883 32.620 31.700 0.061 0.000 0.881 244 R N 1.261 121.758 120.500 -0.006 0.000 2.445 244 R HA 0.619 4.960 4.340 0.001 0.000 0.308 244 R C -0.223 176.081 176.300 0.006 0.000 0.961 244 R CA -0.448 55.701 56.100 0.081 0.000 0.862 244 R CB 1.585 31.850 30.300 -0.059 0.000 1.144 244 R HN 0.397 nan 8.270 nan 0.000 0.447 245 T N 2.983 117.707 114.554 0.285 0.000 2.861 245 T HA 0.386 4.737 4.350 0.001 0.000 0.287 245 T C -1.392 173.573 174.700 0.441 0.000 1.003 245 T CA -0.662 61.613 62.100 0.292 0.000 0.977 245 T CB 1.615 70.623 68.868 0.233 0.000 0.996 245 T HN 0.196 nan 8.240 nan 0.000 0.448 246 L N 3.885 125.341 121.223 0.387 0.000 2.325 246 L HA 0.748 5.089 4.340 0.001 0.000 0.281 246 L C -1.273 175.664 176.870 0.112 0.000 1.004 246 L CA -0.558 54.460 54.840 0.296 0.000 0.823 246 L CB 1.333 43.516 42.059 0.205 0.000 1.236 246 L HN 0.476 nan 8.230 nan 0.000 0.415 247 V N 3.942 123.851 119.914 -0.009 0.000 2.378 247 V HA 0.658 4.779 4.120 0.001 0.000 0.288 247 V C -0.013 176.104 176.094 0.039 0.000 1.016 247 V CA -0.267 62.020 62.300 -0.022 0.000 0.840 247 V CB 1.609 33.378 31.823 -0.090 0.000 0.994 247 V HN 0.885 nan 8.190 nan 0.000 0.431 248 T N 0.635 115.206 114.554 0.029 0.000 2.863 248 T HA 0.523 4.873 4.350 0.001 0.000 0.285 248 T C 0.113 174.819 174.700 0.009 0.000 1.009 248 T CA -0.640 61.480 62.100 0.032 0.000 0.989 248 T CB 1.154 70.037 68.868 0.025 0.000 1.004 248 T HN 0.707 nan 8.240 nan 0.000 0.455 249 N N 0.187 118.890 118.700 0.006 0.000 2.747 249 N HA -0.158 4.582 4.740 0.001 0.000 0.249 249 N C -0.371 175.127 175.510 -0.020 0.000 1.107 249 N CA 0.775 53.821 53.050 -0.006 0.000 0.707 249 N CB -1.129 37.358 38.487 -0.000 0.000 1.054 249 N HN 0.624 nan 8.380 nan 0.000 0.555 250 S N -0.727 114.945 115.700 -0.046 0.000 2.726 250 S HA 0.642 5.113 4.470 0.001 0.000 0.308 250 S C -0.948 173.603 174.600 -0.082 0.000 1.115 250 S CA -0.641 57.522 58.200 -0.062 0.000 0.965 250 S CB 1.704 64.847 63.200 -0.095 0.000 1.145 250 S HN 0.315 nan 8.310 nan 0.000 0.532 251 Y N 1.044 121.220 120.300 -0.206 0.000 2.373 251 Y HA 0.682 5.233 4.550 0.001 0.000 0.336 251 Y C -1.540 174.224 175.900 -0.227 0.000 0.979 251 Y CA -0.754 57.210 58.100 -0.226 0.000 1.080 251 Y CB 0.608 38.986 38.460 -0.137 0.000 1.190 251 Y HN 0.527 nan 8.280 nan 0.000 0.446 252 I N 6.022 126.089 120.570 -0.838 0.000 2.499 252 I HA 0.382 4.553 4.170 0.001 0.000 0.288 252 I C -1.025 174.730 176.117 -0.603 0.000 1.048 252 I CA -0.749 60.211 61.300 -0.567 0.000 1.062 252 I CB 2.170 39.922 38.000 -0.414 0.000 1.238 252 I HN 0.623 nan 8.210 nan 0.000 0.426 253 E N 4.415 124.391 120.200 -0.372 0.000 2.238 253 E HA 0.809 5.160 4.350 0.001 0.000 0.267 253 E C -0.685 175.895 176.600 -0.034 0.000 0.887 253 E CA -0.538 55.738 56.400 -0.206 0.000 0.769 253 E CB 2.546 32.202 29.700 -0.073 0.000 1.187 253 E HN 0.821 nan 8.360 nan 0.000 0.416 254 G N 2.639 111.446 108.800 0.011 0.000 2.428 254 G HA2 0.178 4.139 3.960 0.001 0.000 0.305 254 G HA3 0.178 4.139 3.960 0.001 0.000 0.305 254 G C -0.911 174.018 174.900 0.049 0.000 1.260 254 G CA 0.186 45.315 45.100 0.048 0.000 0.853 254 G HN 0.607 nan 8.290 nan 0.000 0.480 255 D N -2.076 118.357 120.400 0.054 0.000 3.195 255 D HA 0.267 4.908 4.640 0.001 0.000 0.245 255 D C 0.408 176.732 176.300 0.039 0.000 1.462 255 D CA 0.281 54.298 54.000 0.029 0.000 1.259 255 D CB 0.273 41.086 40.800 0.021 0.000 1.199 255 D HN 0.470 nan 8.370 nan 0.000 0.345 256 V N 2.187 122.162 119.914 0.102 0.000 2.350 256 V HA 0.295 4.416 4.120 0.001 0.000 0.276 256 V C -0.834 175.390 176.094 0.217 0.000 1.028 256 V CA -0.553 61.877 62.300 0.216 0.000 0.860 256 V CB 0.820 32.778 31.823 0.225 0.000 0.990 256 V HN 0.312 nan 8.190 nan 0.000 0.453 257 D N 3.466 124.024 120.400 0.263 0.000 2.812 257 D HA -0.197 4.444 4.640 0.001 0.000 0.237 257 D C 1.002 177.375 176.300 0.122 0.000 1.162 257 D CA 0.640 54.744 54.000 0.173 0.000 0.740 257 D CB -0.635 40.244 40.800 0.132 0.000 1.000 257 D HN 0.532 nan 8.370 nan 0.000 0.416 258 I N -1.158 119.465 120.570 0.087 0.000 2.226 258 I HA -0.196 3.975 4.170 0.001 0.000 0.245 258 I C 1.183 177.365 176.117 0.107 0.000 1.100 258 I CA 1.055 62.401 61.300 0.076 0.000 1.374 258 I CB 0.109 38.121 38.000 0.021 0.000 1.057 258 I HN 0.021 nan 8.210 nan 0.000 0.413 259 V N 1.075 121.029 119.914 0.067 0.000 2.376 259 V HA 0.338 4.459 4.120 0.001 0.000 0.287 259 V C -0.430 175.745 176.094 0.136 0.000 1.015 259 V CA -0.305 62.068 62.300 0.121 0.000 0.834 259 V CB 1.342 33.243 31.823 0.130 0.000 1.001 259 V HN 0.107 nan 8.190 nan 0.000 0.428 260 S N 2.630 118.271 115.700 -0.098 0.000 2.568 260 S HA 0.999 5.470 4.470 0.001 0.000 0.293 260 S C 0.254 174.574 174.600 -0.467 0.000 1.089 260 S CA 0.037 58.075 58.200 -0.270 0.000 0.945 260 S CB 2.062 64.826 63.200 -0.727 0.000 1.077 260 S HN 1.494 nan 8.310 nan 0.000 0.485 261 G N 1.365 110.030 108.800 -0.225 0.000 2.318 261 G HA2 0.105 4.066 3.960 0.001 0.000 0.367 261 G HA3 0.105 4.066 3.960 0.001 0.000 0.367 261 G C -1.459 173.499 174.900 0.097 0.000 1.260 261 G CA -1.002 44.014 45.100 -0.140 0.000 1.055 261 G HN 0.734 nan 8.290 nan 0.000 0.484 262 R N 0.152 120.751 120.500 0.164 0.000 2.393 262 R HA 0.653 4.994 4.340 0.001 0.000 0.315 262 R C 0.150 176.564 176.300 0.191 0.000 0.952 262 R CA 0.476 56.655 56.100 0.132 0.000 0.842 262 R CB 1.235 31.603 30.300 0.114 0.000 1.163 262 R HN 2.336 nan 8.270 nan 0.000 0.450 263 G N 1.505 110.435 108.800 0.216 0.000 2.350 263 G HA2 0.343 4.304 3.960 0.001 0.000 0.305 263 G HA3 0.343 4.304 3.960 0.001 0.000 0.305 263 G C -1.845 173.275 174.900 0.366 0.000 1.479 263 G CA -0.417 44.839 45.100 0.259 0.000 0.949 263 G HN 0.681 nan 8.290 nan 0.000 0.651 264 A N 0.013 123.062 122.820 0.382 0.000 2.252 264 A HA 0.755 5.076 4.320 0.001 0.000 0.309 264 A C -0.101 177.806 177.584 0.539 0.000 1.285 264 A CA -0.455 51.893 52.037 0.517 0.000 0.900 264 A CB 0.801 20.106 19.000 0.510 0.000 1.157 264 A HN 1.694 nan 8.150 nan 0.000 0.536 265 V N 3.504 123.736 119.914 0.531 0.000 2.588 265 V HA 0.424 4.545 4.120 0.001 0.000 0.304 265 V C -0.375 175.752 176.094 0.056 0.000 1.042 265 V CA -0.627 61.821 62.300 0.247 0.000 0.877 265 V CB 1.743 33.555 31.823 -0.019 0.000 0.996 265 V HN 0.589 nan 8.190 nan 0.000 0.425 266 V N 4.960 124.849 119.914 -0.042 0.000 2.417 266 V HA 0.528 4.649 4.120 0.001 0.000 0.291 266 V C -0.811 175.167 176.094 -0.194 0.000 1.024 266 V CA -0.359 61.843 62.300 -0.164 0.000 0.861 266 V CB 1.410 33.061 31.823 -0.287 0.000 0.985 266 V HN 0.688 nan 8.190 nan 0.000 0.436 267 F N 3.031 123.058 119.950 0.128 0.000 2.388 267 F HA 0.536 5.063 4.527 0.001 0.000 0.358 267 F C 0.135 176.013 175.800 0.130 0.000 1.122 267 F CA -0.520 57.590 58.000 0.184 0.000 1.056 267 F CB 1.430 40.661 39.000 0.384 0.000 1.155 267 F HN 0.392 nan 8.300 nan 0.000 0.461 268 D N 3.219 123.751 120.400 0.219 0.000 2.505 268 D HA 0.232 4.873 4.640 0.001 0.000 0.249 268 D C -0.079 176.284 176.300 0.105 0.000 1.082 268 D CA -0.334 53.751 54.000 0.140 0.000 0.839 268 D CB 0.790 41.638 40.800 0.079 0.000 1.317 268 D HN 0.508 nan 8.370 nan 0.000 0.497 269 N N 2.163 120.916 118.700 0.089 0.000 2.714 269 N HA -0.166 4.574 4.740 0.001 0.000 0.252 269 N C -0.787 174.723 175.510 -0.001 0.000 1.014 269 N CA 0.879 53.955 53.050 0.043 0.000 0.735 269 N CB -0.919 37.587 38.487 0.032 0.000 0.924 269 N HN 0.382 nan 8.380 nan 0.000 0.540 270 T N 0.535 115.072 114.554 -0.028 0.000 2.859 270 T HA 0.300 4.651 4.350 0.001 0.000 0.281 270 T C 0.305 174.777 174.700 -0.380 0.000 1.005 270 T CA -0.575 61.393 62.100 -0.219 0.000 1.025 270 T CB 2.563 71.279 68.868 -0.254 0.000 0.977 270 T HN 0.148 nan 8.240 nan 0.000 0.458 271 E N 2.212 122.167 120.200 -0.410 0.000 2.156 271 E HA 0.419 4.770 4.350 0.001 0.000 0.279 271 E C -1.337 174.858 176.600 -0.674 0.000 0.965 271 E CA -0.594 55.589 56.400 -0.361 0.000 0.789 271 E CB 0.575 30.258 29.700 -0.029 0.000 1.098 271 E HN 0.431 nan 8.360 nan 0.000 0.397 272 F N 3.454 123.133 119.950 -0.451 0.000 2.426 272 F HA 0.417 4.944 4.527 0.001 0.000 0.348 272 F C 0.286 175.941 175.800 -0.241 0.000 1.124 272 F CA -0.930 56.813 58.000 -0.428 0.000 1.008 272 F CB 1.478 40.177 39.000 -0.502 0.000 1.139 272 F HN 0.327 nan 8.300 nan 0.000 0.452 273 R N 2.432 122.856 120.500 -0.125 0.000 2.439 273 R HA 0.679 5.020 4.340 0.001 0.000 0.310 273 R C -1.900 174.414 176.300 0.024 0.000 0.955 273 R CA -0.505 55.580 56.100 -0.026 0.000 0.853 273 R CB 1.404 31.721 30.300 0.029 0.000 1.171 273 R HN 0.509 nan 8.270 nan 0.000 0.449 274 V N 6.245 126.183 119.914 0.041 0.000 2.432 274 V HA 0.330 4.451 4.120 0.001 0.000 0.275 274 V C 0.044 176.275 176.094 0.228 0.000 1.043 274 V CA -0.492 61.842 62.300 0.056 0.000 0.925 274 V CB 1.286 33.070 31.823 -0.064 0.000 0.985 274 V HN 0.658 nan 8.190 nan 0.000 0.466 275 V N 2.782 122.825 119.914 0.215 0.000 2.732 275 V HA 0.668 4.789 4.120 0.001 0.000 0.310 275 V C 0.313 176.433 176.094 0.043 0.000 1.053 275 V CA -0.627 61.800 62.300 0.212 0.000 0.957 275 V CB 1.964 33.843 31.823 0.092 0.000 1.018 275 V HN 0.880 nan 8.190 nan 0.000 0.452 276 N N 0.870 119.507 118.700 -0.105 0.000 2.351 276 N HA 0.049 4.790 4.740 0.001 0.000 0.254 276 N C 0.871 176.303 175.510 -0.130 0.000 1.241 276 N CA 0.222 53.216 53.050 -0.093 0.000 0.883 276 N CB 0.288 38.738 38.487 -0.062 0.000 1.202 276 N HN 0.777 nan 8.380 nan 0.000 0.512 277 S N -0.400 115.213 115.700 -0.145 0.000 2.436 277 S HA 0.016 4.487 4.470 0.001 0.000 0.228 277 S C 1.785 176.346 174.600 -0.064 0.000 1.014 277 S CA 0.201 58.328 58.200 -0.121 0.000 0.950 277 S CB 0.159 63.283 63.200 -0.127 0.000 0.784 277 S HN 0.374 nan 8.310 nan 0.000 0.504 278 R N 0.792 121.268 120.500 -0.040 0.000 2.123 278 R HA 0.161 4.502 4.340 0.001 0.000 0.209 278 R C 0.082 176.381 176.300 -0.002 0.000 1.078 278 R CA 1.069 57.161 56.100 -0.013 0.000 1.028 278 R CB 0.275 30.581 30.300 0.009 0.000 0.939 278 R HN 0.373 nan 8.270 nan 0.000 0.463 279 T N -0.521 114.029 114.554 -0.007 0.000 2.916 279 T HA 0.230 4.580 4.350 0.001 0.000 0.298 279 T C -0.362 174.320 174.700 -0.030 0.000 1.031 279 T CA -0.617 61.480 62.100 -0.006 0.000 0.993 279 T CB 2.071 70.948 68.868 0.015 0.000 1.045 279 T HN 0.150 nan 8.240 nan 0.000 0.454 280 Q N 1.870 121.652 119.800 -0.030 0.000 2.247 280 Q HA 0.081 4.422 4.340 0.001 0.000 0.211 280 Q C 1.643 177.615 176.000 -0.046 0.000 0.861 280 Q CA -0.023 55.755 55.803 -0.042 0.000 0.949 280 Q CB 0.785 29.501 28.738 -0.036 0.000 1.115 280 Q HN 0.815 nan 8.270 nan 0.000 0.507 281 Q N 0.732 120.509 119.800 -0.038 0.000 2.376 281 Q HA 0.063 4.404 4.340 0.001 0.000 0.206 281 Q C 0.167 176.127 176.000 -0.066 0.000 0.921 281 Q CA 0.431 56.213 55.803 -0.035 0.000 0.911 281 Q CB 0.401 29.135 28.738 -0.006 0.000 1.032 281 Q HN 0.211 nan 8.270 nan 0.000 0.510 282 E N -0.463 119.670 120.200 -0.112 0.000 2.388 282 E HA 0.734 5.085 4.350 0.001 0.000 0.280 282 E C -1.815 174.562 176.600 -0.371 0.000 1.019 282 E CA -1.046 55.202 56.400 -0.252 0.000 0.806 282 E CB 1.609 31.230 29.700 -0.131 0.000 1.246 282 E HN 0.110 nan 8.360 nan 0.000 0.443 283 A N 1.299 123.681 122.820 -0.729 0.000 2.582 283 A HA 0.623 4.944 4.320 0.001 0.000 0.297 283 A C -2.222 174.876 177.584 -0.810 0.000 1.059 283 A CA -0.791 50.905 52.037 -0.568 0.000 0.705 283 A CB 1.052 19.882 19.000 -0.284 0.000 1.279 283 A HN 0.550 nan 8.150 nan 0.000 0.404 284 Y N 1.380 121.690 120.300 0.015 0.000 2.362 284 Y HA 0.423 4.974 4.550 0.001 0.000 0.326 284 Y C 0.890 176.782 175.900 -0.013 0.000 1.083 284 Y CA -0.874 57.237 58.100 0.019 0.000 1.073 284 Y CB 1.584 40.071 38.460 0.046 0.000 1.211 284 Y HN 0.337 nan 8.280 nan 0.000 0.433 285 V N 1.047 120.980 119.914 0.032 0.000 2.283 285 V HA -0.128 3.993 4.120 0.001 0.000 0.243 285 V C 0.083 175.974 176.094 -0.339 0.000 1.039 285 V CA 1.334 63.489 62.300 -0.241 0.000 1.016 285 V CB -0.272 31.246 31.823 -0.508 0.000 0.650 285 V HN 0.469 nan 8.190 nan 0.000 0.449 286 F N -0.351 119.694 119.950 0.158 0.000 2.458 286 F HA 0.733 5.261 4.527 0.001 0.000 0.336 286 F C 0.213 176.155 175.800 0.236 0.000 1.114 286 F CA -0.678 57.463 58.000 0.236 0.000 0.987 286 F CB 1.437 40.623 39.000 0.310 0.000 1.130 286 F HN -0.066 nan 8.300 nan 0.000 0.458 287 A N 4.731 127.798 122.820 0.412 0.000 3.159 287 A HA 0.517 4.838 4.320 0.001 0.000 0.330 287 A C -2.855 174.801 177.584 0.121 0.000 1.032 287 A CA -1.471 50.681 52.037 0.191 0.000 0.841 287 A CB -0.292 18.761 19.000 0.089 0.000 1.093 287 A HN 0.313 nan 8.150 nan 0.000 0.478 288 P HA 0.311 nan 4.420 nan 0.000 0.275 288 P C 0.298 177.476 177.300 -0.202 0.000 1.227 288 P CA 0.139 63.010 63.100 -0.382 0.000 0.781 288 P CB 1.597 32.865 31.700 -0.719 0.000 0.906 289 A N 1.952 124.667 122.820 -0.175 0.000 2.637 289 A HA 0.253 4.574 4.320 0.001 0.000 0.293 289 A C 0.475 178.016 177.584 -0.071 0.000 1.216 289 A CA -0.162 51.829 52.037 -0.077 0.000 0.956 289 A CB -0.739 18.262 19.000 0.002 0.000 1.174 289 A HN 0.454 nan 8.150 nan 0.000 0.525 290 T N 1.448 115.927 114.554 -0.125 0.000 2.934 290 T HA 0.261 4.612 4.350 0.001 0.000 0.306 290 T C 0.423 175.100 174.700 -0.038 0.000 1.042 290 T CA 0.335 62.388 62.100 -0.079 0.000 1.145 290 T CB 0.353 69.156 68.868 -0.109 0.000 0.982 290 T HN 0.321 nan 8.240 nan 0.000 0.544 291 L N 2.565 123.783 121.223 -0.008 0.000 2.461 291 L HA 0.078 4.419 4.340 0.001 0.000 0.272 291 L C 1.724 178.597 176.870 0.003 0.000 1.197 291 L CA -0.254 54.585 54.840 -0.002 0.000 0.836 291 L CB 0.557 42.620 42.059 0.006 0.000 1.105 291 L HN 0.726 nan 8.230 nan 0.000 0.477 292 S N 0.663 116.365 115.700 0.002 0.000 2.447 292 S HA -0.100 4.371 4.470 0.001 0.000 0.233 292 S C 1.470 176.103 174.600 0.055 0.000 1.006 292 S CA 0.972 59.182 58.200 0.016 0.000 0.957 292 S CB -0.286 62.915 63.200 0.002 0.000 0.773 292 S HN 0.816 nan 8.310 nan 0.000 0.507 293 N N 0.947 119.670 118.700 0.039 0.000 2.467 293 N HA -0.009 4.732 4.740 0.001 0.000 0.184 293 N C 0.016 175.516 175.510 -0.017 0.000 1.106 293 N CA 0.268 53.340 53.050 0.036 0.000 0.892 293 N CB 0.053 38.535 38.487 -0.008 0.000 0.969 293 N HN 0.268 nan 8.380 nan 0.000 0.454 294 I N 1.556 122.135 120.570 0.015 0.000 2.359 294 I HA 0.123 4.293 4.170 0.001 0.000 0.294 294 I C 0.477 176.654 176.117 0.100 0.000 0.987 294 I CA -0.755 60.532 61.300 -0.021 0.000 1.225 294 I CB 1.082 39.088 38.000 0.011 0.000 1.366 294 I HN -0.096 nan 8.210 nan 0.000 0.466 295 Y N 4.845 125.031 120.300 -0.189 0.000 2.500 295 Y HA 0.111 4.662 4.550 0.001 0.000 0.270 295 Y C 0.034 175.490 175.900 -0.740 0.000 1.134 295 Y CA -0.301 57.518 58.100 -0.469 0.000 1.293 295 Y CB -0.304 37.756 38.460 -0.668 0.000 1.063 295 Y HN 0.348 nan 8.280 nan 0.000 0.534 296 Y N -0.571 119.766 120.300 0.062 0.000 2.326 296 Y HA 0.601 5.152 4.550 0.001 0.000 0.329 296 Y C 0.840 176.774 175.900 0.057 0.000 0.973 296 Y CA -1.062 56.953 58.100 -0.142 0.000 1.162 296 Y CB 1.604 39.820 38.460 -0.407 0.000 1.147 296 Y HN -0.086 nan 8.280 nan 0.000 0.456 297 G N 2.169 111.134 108.800 0.274 0.000 2.754 297 G HA2 0.241 4.202 3.960 0.001 0.000 0.210 297 G HA3 0.241 4.202 3.960 0.001 0.000 0.210 297 G C -0.874 174.385 174.900 0.599 0.000 2.092 297 G CA -0.064 45.166 45.100 0.217 0.000 0.766 297 G HN 0.225 nan 8.290 nan 0.000 0.745 298 F N 0.206 120.373 119.950 0.362 0.000 2.443 298 F HA 0.726 5.254 4.527 0.001 0.000 0.335 298 F C -0.297 175.528 175.800 0.040 0.000 1.104 298 F CA -1.794 56.339 58.000 0.222 0.000 1.013 298 F CB 1.690 40.743 39.000 0.089 0.000 1.136 298 F HN 0.081 nan 8.300 nan 0.000 0.470 299 L N 2.896 124.124 121.223 0.009 0.000 2.376 299 L HA 0.849 5.190 4.340 0.001 0.000 0.275 299 L C -0.968 175.954 176.870 0.088 0.000 0.987 299 L CA -0.641 54.063 54.840 -0.227 0.000 0.828 299 L CB 1.391 42.955 42.059 -0.826 0.000 1.249 299 L HN 0.650 nan 8.230 nan 0.000 0.409 300 A N 4.872 127.770 122.820 0.129 0.000 2.287 300 A HA 0.743 5.064 4.320 0.001 0.000 0.317 300 A C -1.326 176.407 177.584 0.249 0.000 1.220 300 A CA -0.517 51.711 52.037 0.318 0.000 0.835 300 A CB 1.383 20.616 19.000 0.389 0.000 1.180 300 A HN 0.809 nan 8.150 nan 0.000 0.500 301 V N 3.518 123.573 119.914 0.235 0.000 2.588 301 V HA 0.449 4.570 4.120 0.001 0.000 0.304 301 V C 0.102 176.299 176.094 0.171 0.000 1.042 301 V CA -0.356 62.048 62.300 0.173 0.000 0.877 301 V CB 0.892 32.779 31.823 0.106 0.000 0.996 301 V HN 1.111 nan 8.190 nan 0.000 0.425 302 N N 3.360 122.152 118.700 0.154 0.000 2.740 302 N HA -0.154 4.587 4.740 0.001 0.000 0.248 302 N C -0.087 175.496 175.510 0.122 0.000 1.062 302 N CA 0.800 53.922 53.050 0.120 0.000 0.704 302 N CB -0.648 37.893 38.487 0.089 0.000 0.968 302 N HN 0.641 nan 8.380 nan 0.000 0.547 303 S N -0.338 115.463 115.700 0.169 0.000 2.726 303 S HA 0.648 5.119 4.470 0.001 0.000 0.308 303 S C 0.072 174.715 174.600 0.072 0.000 1.115 303 S CA -0.726 57.543 58.200 0.115 0.000 0.965 303 S CB 2.028 65.359 63.200 0.218 0.000 1.145 303 S HN 0.181 nan 8.310 nan 0.000 0.532 304 R N 0.349 120.786 120.500 -0.106 0.000 2.561 304 R HA 0.511 4.851 4.340 0.001 0.000 0.297 304 R C -1.809 174.350 176.300 -0.236 0.000 0.969 304 R CA -0.312 55.761 56.100 -0.046 0.000 0.879 304 R CB 1.317 31.609 30.300 -0.013 0.000 1.178 304 R HN 0.447 nan 8.270 nan 0.000 0.445 305 F N 1.698 121.712 119.950 0.106 0.000 2.477 305 F HA 0.436 4.964 4.527 0.001 0.000 0.335 305 F C -0.001 175.943 175.800 0.240 0.000 1.130 305 F CA -0.822 57.254 58.000 0.127 0.000 0.948 305 F CB 1.785 40.688 39.000 -0.162 0.000 1.154 305 F HN 0.244 nan 8.300 nan 0.000 0.439 306 N N 2.393 121.307 118.700 0.358 0.000 2.296 306 N HA 0.767 5.508 4.740 0.001 0.000 0.294 306 N C -1.338 174.144 175.510 -0.047 0.000 1.033 306 N CA -0.604 52.540 53.050 0.155 0.000 0.839 306 N CB 2.430 40.908 38.487 -0.014 0.000 1.395 306 N HN 0.654 nan 8.380 nan 0.000 0.479 307 A N 1.427 124.064 122.820 -0.306 0.000 2.414 307 A HA 0.659 4.980 4.320 0.001 0.000 0.306 307 A C -0.110 177.220 177.584 -0.425 0.000 1.054 307 A CA -0.605 51.134 52.037 -0.497 0.000 0.724 307 A CB 0.788 19.218 19.000 -0.952 0.000 1.267 307 A HN 0.483 nan 8.150 nan 0.000 0.418 308 F N 2.277 122.125 119.950 -0.171 0.000 1.990 308 F HA 0.223 4.751 4.527 0.001 0.000 0.293 308 F C 2.330 178.054 175.800 -0.126 0.000 1.216 308 F CA 1.764 59.696 58.000 -0.113 0.000 1.155 308 F CB -0.811 38.141 39.000 -0.080 0.000 0.979 308 F HN 0.732 nan 8.300 nan 0.000 0.487 309 G N 0.105 108.962 108.800 0.095 0.000 2.833 309 G HA2 -0.166 3.795 3.960 0.001 0.000 0.498 309 G HA3 -0.166 3.795 3.960 0.001 0.000 0.498 309 G C -0.547 174.324 174.900 -0.049 0.000 1.262 309 G CA -0.062 45.038 45.100 -0.001 0.000 1.262 309 G HN 0.355 nan 8.290 nan 0.000 0.749 310 D N 0.737 121.108 120.400 -0.048 0.000 2.557 310 D HA 0.381 5.022 4.640 0.001 0.000 0.236 310 D C 1.249 177.512 176.300 -0.061 0.000 1.154 310 D CA 0.843 54.815 54.000 -0.047 0.000 0.985 310 D CB 0.101 40.883 40.800 -0.028 0.000 1.010 310 D HN 0.920 nan 8.370 nan 0.000 0.516 311 G N 0.820 109.568 108.800 -0.087 0.000 2.198 311 G HA2 -0.310 3.651 3.960 0.001 0.000 0.260 311 G HA3 -0.310 3.651 3.960 0.001 0.000 0.260 311 G C 1.090 175.934 174.900 -0.094 0.000 1.025 311 G CA 0.225 45.276 45.100 -0.082 0.000 0.769 311 G HN 0.441 nan 8.290 nan 0.000 0.507 312 V N 0.278 120.116 119.914 -0.127 0.000 2.500 312 V HA 0.392 4.512 4.120 0.001 0.000 0.243 312 V C 2.270 178.256 176.094 -0.181 0.000 1.039 312 V CA 1.607 63.829 62.300 -0.130 0.000 1.053 312 V CB -0.409 31.340 31.823 -0.122 0.000 0.695 312 V HN 1.154 nan 8.190 nan 0.000 0.463 313 A N 0.453 123.120 122.820 -0.256 0.000 2.498 313 A HA 0.323 4.644 4.320 0.001 0.000 0.239 313 A C 0.042 177.564 177.584 -0.104 0.000 1.068 313 A CA 0.358 52.215 52.037 -0.300 0.000 0.766 313 A CB 0.030 18.687 19.000 -0.572 0.000 1.003 313 A HN 0.586 nan 8.150 nan 0.000 0.497 314 Q N 0.733 120.491 119.800 -0.070 0.000 2.399 314 Q HA 0.481 4.822 4.340 0.001 0.000 0.276 314 Q C 0.417 176.412 176.000 -0.009 0.000 1.098 314 Q CA -0.812 54.985 55.803 -0.010 0.000 0.827 314 Q CB 1.785 30.521 28.738 -0.004 0.000 1.386 314 Q HN 0.703 nan 8.270 nan 0.000 0.443 315 L N 0.036 121.062 121.223 -0.328 0.000 2.291 315 L HA 0.187 4.528 4.340 0.001 0.000 0.214 315 L C 0.901 177.729 176.870 -0.070 0.000 1.120 315 L CA 0.724 55.265 54.840 -0.500 0.000 0.799 315 L CB -0.041 41.296 42.059 -1.203 0.000 0.925 315 L HN 0.784 nan 8.230 nan 0.000 0.446 316 G N -0.167 108.735 108.800 0.170 0.000 2.320 316 G HA2 0.475 4.435 3.960 0.001 0.000 0.296 316 G HA3 0.475 4.435 3.960 0.001 0.000 0.296 316 G C -1.734 173.416 174.900 0.417 0.000 1.306 316 G CA -0.813 44.578 45.100 0.485 0.000 0.836 316 G HN 0.135 nan 8.290 nan 0.000 0.517 317 R N -1.531 119.114 120.500 0.242 0.000 2.664 317 R HA 0.715 5.055 4.340 0.001 0.000 0.266 317 R C -0.923 175.389 176.300 0.020 0.000 1.046 317 R CA -0.632 55.508 56.100 0.066 0.000 0.885 317 R CB 1.203 31.416 30.300 -0.145 0.000 1.254 317 R HN 0.904 nan 8.270 nan 0.000 0.465 318 S N 1.134 116.828 115.700 -0.010 0.000 2.565 318 S HA 0.264 4.735 4.470 0.001 0.000 0.276 318 S C -0.287 174.284 174.600 -0.048 0.000 1.326 318 S CA -0.765 57.408 58.200 -0.046 0.000 1.045 318 S CB 0.554 63.716 63.200 -0.063 0.000 0.918 318 S HN 0.465 nan 8.310 nan 0.000 0.505 319 L N 4.795 125.991 121.223 -0.045 0.000 2.315 319 L HA 0.463 4.803 4.340 0.001 0.000 0.278 319 L C -0.842 176.014 176.870 -0.024 0.000 1.088 319 L CA -0.049 54.774 54.840 -0.028 0.000 0.899 319 L CB 0.264 42.315 42.059 -0.013 0.000 1.277 319 L HN 0.512 nan 8.230 nan 0.000 0.431 320 D N 3.705 124.089 120.400 -0.027 0.000 2.619 320 D HA 0.066 4.707 4.640 0.001 0.000 0.224 320 D C 1.608 177.899 176.300 -0.014 0.000 1.133 320 D CA 0.194 54.178 54.000 -0.027 0.000 1.017 320 D CB 0.673 41.452 40.800 -0.035 0.000 1.077 320 D HN 0.461 nan 8.370 nan 0.000 0.503 321 V N -1.043 118.870 119.914 -0.002 0.000 2.809 321 V HA -0.004 4.116 4.120 0.001 0.000 0.256 321 V C 0.483 176.576 176.094 -0.002 0.000 1.080 321 V CA 0.759 63.064 62.300 0.008 0.000 1.102 321 V CB -0.693 31.150 31.823 0.032 0.000 0.705 321 V HN 0.286 nan 8.190 nan 0.000 0.475 322 D N -2.519 117.876 120.400 -0.008 0.000 2.643 322 D HA 0.618 5.259 4.640 0.001 0.000 0.283 322 D C 0.583 176.872 176.300 -0.018 0.000 1.242 322 D CA -0.073 53.920 54.000 -0.012 0.000 0.863 322 D CB 1.164 41.960 40.800 -0.007 0.000 1.382 322 D HN 0.079 nan 8.370 nan 0.000 0.444 323 A N -0.133 122.675 122.820 -0.019 0.000 2.067 323 A HA -0.064 4.256 4.320 0.001 0.000 0.219 323 A C 1.371 178.941 177.584 -0.024 0.000 1.158 323 A CA 1.231 53.254 52.037 -0.024 0.000 0.661 323 A CB -0.828 18.159 19.000 -0.023 0.000 0.801 323 A HN 0.489 nan 8.150 nan 0.000 0.452 324 N N 0.160 118.848 118.700 -0.018 0.000 2.451 324 N HA 0.121 4.862 4.740 0.001 0.000 0.264 324 N C -0.868 174.631 175.510 -0.017 0.000 1.167 324 N CA 0.155 53.195 53.050 -0.017 0.000 0.898 324 N CB -0.077 38.403 38.487 -0.011 0.000 1.176 324 N HN 0.162 nan 8.380 nan 0.000 0.507 325 T N 0.154 114.693 114.554 -0.025 0.000 2.855 325 T HA 0.374 4.725 4.350 0.001 0.000 0.281 325 T C -0.793 173.879 174.700 -0.047 0.000 1.007 325 T CA -0.665 61.416 62.100 -0.031 0.000 1.009 325 T CB 1.131 69.981 68.868 -0.029 0.000 0.983 325 T HN 0.127 nan 8.240 nan 0.000 0.455 326 N N 1.460 120.125 118.700 -0.058 0.000 2.732 326 N HA 0.284 5.024 4.740 0.001 0.000 0.247 326 N C 0.005 175.452 175.510 -0.106 0.000 1.305 326 N CA -0.373 52.629 53.050 -0.080 0.000 0.762 326 N CB 0.661 39.107 38.487 -0.069 0.000 1.361 326 N HN 0.796 nan 8.380 nan 0.000 0.545 327 G N 1.272 109.995 108.800 -0.129 0.000 2.414 327 G HA2 0.137 4.098 3.960 0.001 0.000 0.236 327 G HA3 0.137 4.098 3.960 0.001 0.000 0.236 327 G C -0.407 174.365 174.900 -0.214 0.000 1.293 327 G CA 0.028 45.021 45.100 -0.179 0.000 0.869 327 G HN 0.459 nan 8.290 nan 0.000 0.556 328 Q N 0.484 120.149 119.800 -0.226 0.000 2.333 328 Q HA 0.564 4.905 4.340 0.001 0.000 0.267 328 Q C -1.473 174.424 176.000 -0.172 0.000 1.012 328 Q CA -0.730 54.971 55.803 -0.171 0.000 0.824 328 Q CB 2.108 30.809 28.738 -0.062 0.000 1.290 328 Q HN 0.504 nan 8.270 nan 0.000 0.449 329 V N 4.131 123.945 119.914 -0.167 0.000 2.891 329 V HA 0.551 4.672 4.120 0.001 0.000 0.304 329 V C -1.723 174.330 176.094 -0.068 0.000 1.171 329 V CA -0.492 61.744 62.300 -0.106 0.000 0.943 329 V CB 2.428 34.139 31.823 -0.187 0.000 1.037 329 V HN 0.536 nan 8.190 nan 0.000 0.427 330 V N 7.616 127.535 119.914 0.008 0.000 2.487 330 V HA 0.581 4.701 4.120 0.001 0.000 0.298 330 V C -0.266 175.849 176.094 0.036 0.000 1.028 330 V CA -0.428 61.889 62.300 0.029 0.000 0.860 330 V CB 1.795 33.596 31.823 -0.037 0.000 0.991 330 V HN 0.740 nan 8.190 nan 0.000 0.427 331 I N 6.455 127.079 120.570 0.091 0.000 2.355 331 I HA 0.593 4.764 4.170 0.001 0.000 0.288 331 I C 0.117 176.312 176.117 0.131 0.000 0.999 331 I CA -0.437 60.914 61.300 0.085 0.000 1.163 331 I CB 1.107 39.092 38.000 -0.025 0.000 1.316 331 I HN 0.692 nan 8.210 nan 0.000 0.454 332 R N 4.344 124.942 120.500 0.164 0.000 2.744 332 R HA 0.485 4.826 4.340 0.001 0.000 0.279 332 R C -0.877 175.519 176.300 0.159 0.000 0.977 332 R CA -0.747 55.469 56.100 0.193 0.000 0.906 332 R CB 1.499 31.967 30.300 0.281 0.000 1.197 332 R HN 0.507 nan 8.270 nan 0.000 0.463 333 D N 0.187 120.650 120.400 0.105 0.000 2.811 333 D HA -0.152 4.489 4.640 0.001 0.000 0.231 333 D C -0.914 175.445 176.300 0.099 0.000 1.157 333 D CA 1.358 55.404 54.000 0.076 0.000 0.716 333 D CB -0.907 39.953 40.800 0.099 0.000 1.077 333 D HN 0.558 nan 8.370 nan 0.000 0.428 334 S N -0.747 115.023 115.700 0.117 0.000 2.607 334 S HA 0.749 5.220 4.470 0.001 0.000 0.303 334 S C 0.011 174.694 174.600 0.139 0.000 1.086 334 S CA -0.398 57.910 58.200 0.181 0.000 0.995 334 S CB 2.322 65.730 63.200 0.347 0.000 1.084 334 S HN 0.362 nan 8.310 nan 0.000 0.507 335 A N 2.189 125.109 122.820 0.167 0.000 2.260 335 A HA 0.699 5.020 4.320 0.001 0.000 0.308 335 A C -0.552 177.135 177.584 0.172 0.000 1.254 335 A CA -0.474 51.634 52.037 0.119 0.000 0.874 335 A CB -0.241 18.814 19.000 0.092 0.000 1.153 335 A HN 0.762 nan 8.150 nan 0.000 0.527 336 I N 3.946 124.553 120.570 0.062 0.000 2.355 336 I HA 0.255 4.426 4.170 0.001 0.000 0.288 336 I C -0.182 175.968 176.117 0.056 0.000 0.999 336 I CA -0.573 60.715 61.300 -0.021 0.000 1.163 336 I CB 1.268 39.097 38.000 -0.285 0.000 1.316 336 I HN 0.667 nan 8.210 nan 0.000 0.454 337 N N 3.627 122.434 118.700 0.179 0.000 2.909 337 N HA 0.304 5.045 4.740 0.001 0.000 0.326 337 N C -0.153 175.465 175.510 0.180 0.000 1.368 337 N CA -0.675 52.460 53.050 0.141 0.000 0.797 337 N CB 0.388 38.939 38.487 0.106 0.000 1.150 337 N HN 0.451 nan 8.380 nan 0.000 0.550 338 E N -0.753 119.499 120.200 0.086 0.000 2.392 338 E HA 0.401 4.752 4.350 0.001 0.000 0.259 338 E C 0.619 177.210 176.600 -0.015 0.000 1.108 338 E CA 1.006 57.430 56.400 0.041 0.000 0.916 338 E CB 0.128 29.823 29.700 -0.009 0.000 0.989 338 E HN 0.709 nan 8.360 nan 0.000 0.432 339 G N 1.332 110.085 108.800 -0.078 0.000 2.201 339 G HA2 -0.223 3.738 3.960 0.001 0.000 0.212 339 G HA3 -0.223 3.738 3.960 0.001 0.000 0.212 339 G C -0.095 174.569 174.900 -0.393 0.000 0.994 339 G CA -0.139 44.809 45.100 -0.253 0.000 0.644 339 G HN 0.323 nan 8.290 nan 0.000 0.508 340 F N 0.946 120.840 119.950 -0.092 0.000 2.378 340 F HA 0.582 5.109 4.527 0.001 0.000 0.325 340 F C 0.737 176.462 175.800 -0.125 0.000 1.097 340 F CA -1.067 56.855 58.000 -0.129 0.000 1.079 340 F CB 0.829 39.727 39.000 -0.170 0.000 1.240 340 F HN -0.026 nan 8.300 nan 0.000 0.519 341 N N 1.012 119.737 118.700 0.042 0.000 2.402 341 N HA -0.006 4.735 4.740 0.001 0.000 0.259 341 N C 0.856 176.340 175.510 -0.043 0.000 1.167 341 N CA 0.197 53.234 53.050 -0.022 0.000 0.949 341 N CB 0.780 39.237 38.487 -0.049 0.000 1.212 341 N HN 0.776 nan 8.380 nan 0.000 0.493 342 T N 0.401 114.936 114.554 -0.032 0.000 3.043 342 T HA 0.062 4.413 4.350 0.001 0.000 0.263 342 T C 1.643 176.309 174.700 -0.058 0.000 1.094 342 T CA 0.697 62.764 62.100 -0.056 0.000 1.127 342 T CB 0.026 68.874 68.868 -0.033 0.000 0.905 342 T HN 0.325 nan 8.240 nan 0.000 0.490 343 A N 1.851 124.649 122.820 -0.037 0.000 1.970 343 A HA 0.201 4.521 4.320 0.001 0.000 0.216 343 A C 1.390 178.961 177.584 -0.021 0.000 1.170 343 A CA 0.542 52.568 52.037 -0.018 0.000 0.645 343 A CB -0.069 18.929 19.000 -0.004 0.000 0.816 343 A HN 0.506 nan 8.150 nan 0.000 0.447 344 K N -0.370 120.000 120.400 -0.050 0.000 2.827 344 K HA 0.214 4.535 4.320 0.001 0.000 0.186 344 K C -2.502 173.999 176.600 -0.165 0.000 1.093 344 K CA -1.379 54.869 56.287 -0.066 0.000 0.993 344 K CB 1.817 34.307 32.500 -0.015 0.000 1.199 344 K HN 0.147 nan 8.250 nan 0.000 0.598 345 P HA -0.110 nan 4.420 nan 0.000 0.229 345 P C -0.658 176.224 177.300 -0.697 0.000 1.160 345 P CA 0.644 63.421 63.100 -0.539 0.000 0.777 345 P CB 0.145 31.372 31.700 -0.789 0.000 0.814 346 W N 0.456 121.490 121.300 -0.442 0.000 2.532 346 W HA 0.629 5.290 4.660 0.001 0.000 0.321 346 W C -0.064 176.139 176.519 -0.527 0.000 1.037 346 W CA -1.079 55.885 57.345 -0.635 0.000 1.220 346 W CB 1.331 29.974 29.460 -1.361 0.000 1.361 346 W HN -0.140 nan 8.180 nan 0.000 0.468 347 A N 2.212 125.051 122.820 0.033 0.000 2.252 347 A HA 0.507 4.828 4.320 0.001 0.000 0.305 347 A C -0.085 177.560 177.584 0.101 0.000 1.097 347 A CA -0.574 51.517 52.037 0.088 0.000 0.849 347 A CB 0.364 19.481 19.000 0.195 0.000 1.142 347 A HN 0.591 nan 8.150 nan 0.000 0.499 348 D N 0.378 120.840 120.400 0.103 0.000 2.362 348 D HA 0.405 5.046 4.640 0.001 0.000 0.238 348 D C 0.624 176.929 176.300 0.007 0.000 1.212 348 D CA 0.877 54.932 54.000 0.091 0.000 0.902 348 D CB 0.516 41.352 40.800 0.061 0.000 1.180 348 D HN 0.705 nan 8.370 nan 0.000 0.445 349 A N 0.769 123.592 122.820 0.005 0.000 2.407 349 A HA 0.292 4.613 4.320 0.001 0.000 0.248 349 A C 0.178 177.722 177.584 -0.066 0.000 1.082 349 A CA -0.458 51.556 52.037 -0.038 0.000 0.785 349 A CB 0.557 19.538 19.000 -0.031 0.000 1.020 349 A HN 0.357 nan 8.150 nan 0.000 0.489 350 V N 3.278 123.137 119.914 -0.092 0.000 2.732 350 V HA 0.418 4.539 4.120 0.001 0.000 0.297 350 V C 1.130 177.197 176.094 -0.044 0.000 1.060 350 V CA 1.053 63.303 62.300 -0.082 0.000 1.038 350 V CB 0.082 31.842 31.823 -0.105 0.000 1.003 350 V HN 1.071 nan 8.190 nan 0.000 0.481 351 I N 2.238 122.788 120.570 -0.033 0.000 4.572 351 I HA -0.308 3.863 4.170 0.001 0.000 0.049 351 I C 1.698 177.801 176.117 -0.023 0.000 0.618 351 I CA 1.678 62.964 61.300 -0.022 0.000 0.928 351 I CB -1.600 36.390 38.000 -0.015 0.000 0.840 351 I HN 0.789 nan 8.210 nan 0.000 0.160 352 S N 0.847 116.531 115.700 -0.027 0.000 2.503 352 S HA 0.108 4.578 4.470 0.001 0.000 0.217 352 S C 0.844 175.429 174.600 -0.025 0.000 0.999 352 S CA 0.689 58.873 58.200 -0.027 0.000 0.914 352 S CB 0.130 63.311 63.200 -0.032 0.000 0.782 352 S HN 0.598 nan 8.310 nan 0.000 0.520 353 N N 1.308 119.994 118.700 -0.024 0.000 2.714 353 N HA -0.197 4.544 4.740 0.001 0.000 0.250 353 N C -0.055 175.447 175.510 -0.014 0.000 1.117 353 N CA 0.958 53.998 53.050 -0.017 0.000 0.719 353 N CB -1.496 36.985 38.487 -0.011 0.000 1.081 353 N HN 0.715 nan 8.380 nan 0.000 0.557 354 R N 1.337 121.824 120.500 -0.022 0.000 2.458 354 R HA 0.130 4.471 4.340 0.001 0.000 0.303 354 R C -2.275 174.019 176.300 -0.010 0.000 1.013 354 R CA -0.718 55.364 56.100 -0.031 0.000 1.026 354 R CB 0.490 30.761 30.300 -0.049 0.000 0.948 354 R HN -0.100 nan 8.270 nan 0.000 0.417 355 P HA -0.090 nan 4.420 nan 0.000 0.268 355 P C -0.781 176.543 177.300 0.040 0.000 1.205 355 P CA -0.020 63.096 63.100 0.028 0.000 0.771 355 P CB 0.279 31.982 31.700 0.005 0.000 0.858 356 F N 3.036 122.976 119.950 -0.017 0.000 2.529 356 F HA 0.357 4.885 4.527 0.001 0.000 0.365 356 F C -0.085 175.704 175.800 -0.019 0.000 1.102 356 F CA 0.071 58.057 58.000 -0.023 0.000 1.271 356 F CB 0.150 39.166 39.000 0.028 0.000 1.120 356 F HN 0.338 nan 8.300 nan 0.000 0.579 357 A N 5.226 127.404 122.820 -1.071 0.000 2.499 357 A HA 0.616 4.937 4.320 0.001 0.000 0.280 357 A C -0.304 176.783 177.584 -0.828 0.000 1.135 357 A CA -0.130 51.506 52.037 -0.668 0.000 0.744 357 A CB 0.245 19.055 19.000 -0.316 0.000 1.213 357 A HN 1.124 nan 8.150 nan 0.000 0.434 358 G N 1.308 109.710 108.800 -0.664 0.000 2.356 358 G HA2 0.442 4.403 3.960 0.001 0.000 0.298 358 G HA3 0.442 4.403 3.960 0.001 0.000 0.298 358 G C -0.429 174.308 174.900 -0.271 0.000 1.145 358 G CA -0.479 44.352 45.100 -0.449 0.000 0.850 358 G HN 0.587 nan 8.290 nan 0.000 0.487 359 N N 0.667 119.136 118.700 -0.386 0.000 2.439 359 N HA 0.185 4.926 4.740 0.001 0.000 0.249 359 N C 1.316 176.722 175.510 -0.174 0.000 1.003 359 N CA -0.257 52.458 53.050 -0.559 0.000 0.942 359 N CB 1.369 39.469 38.487 -0.644 0.000 1.115 359 N HN 0.424 nan 8.380 nan 0.000 0.505 360 T N 0.312 114.770 114.554 -0.159 0.000 3.086 360 T HA 0.332 4.683 4.350 0.001 0.000 0.250 360 T C 1.045 175.711 174.700 -0.057 0.000 1.074 360 T CA 0.236 62.311 62.100 -0.042 0.000 0.988 360 T CB -0.448 68.412 68.868 -0.012 0.000 0.988 360 T HN 0.625 nan 8.240 nan 0.000 0.530 361 G N 1.735 110.464 108.800 -0.118 0.000 2.601 361 G HA2 -0.052 3.909 3.960 0.001 0.000 0.252 361 G HA3 -0.052 3.909 3.960 0.001 0.000 0.252 361 G C -0.119 174.747 174.900 -0.056 0.000 1.294 361 G CA -0.078 44.967 45.100 -0.092 0.000 0.912 361 G HN 1.541 nan 8.290 nan 0.000 0.574 362 S N -2.060 113.614 115.700 -0.043 0.000 2.732 362 S HA 0.861 5.332 4.470 0.001 0.000 0.293 362 S C -0.343 174.242 174.600 -0.025 0.000 1.159 362 S CA 0.005 58.188 58.200 -0.027 0.000 0.847 362 S CB 1.669 64.857 63.200 -0.021 0.000 1.169 362 S HN 2.291 nan 8.310 nan 0.000 0.501 363 V N -0.998 118.905 119.914 -0.018 0.000 2.628 363 V HA 0.823 4.943 4.120 0.001 0.000 0.306 363 V C -0.837 175.247 176.094 -0.017 0.000 1.045 363 V CA -0.458 61.831 62.300 -0.017 0.000 0.905 363 V CB 1.331 33.147 31.823 -0.012 0.000 0.997 363 V HN 0.938 nan 8.190 nan 0.000 0.436 364 D N 1.081 121.470 120.400 -0.018 0.000 2.784 364 D HA 0.334 4.974 4.640 0.001 0.000 0.256 364 D C -0.882 175.409 176.300 -0.015 0.000 1.129 364 D CA -0.493 53.497 54.000 -0.016 0.000 1.102 364 D CB 1.691 42.481 40.800 -0.018 0.000 1.330 364 D HN 0.799 nan 8.370 nan 0.000 0.626 365 D N 0.745 121.137 120.400 -0.014 0.000 2.752 365 D HA 0.016 4.657 4.640 0.001 0.000 0.225 365 D C -0.001 176.292 176.300 -0.013 0.000 1.104 365 D CA 0.753 54.746 54.000 -0.013 0.000 0.832 365 D CB -0.235 40.558 40.800 -0.012 0.000 1.161 365 D HN 0.242 nan 8.370 nan 0.000 0.505 366 N N 2.439 121.132 118.700 -0.011 0.000 2.721 366 N HA -0.193 4.548 4.740 0.001 0.000 0.249 366 N C -1.071 174.432 175.510 -0.012 0.000 1.072 366 N CA 1.219 54.263 53.050 -0.011 0.000 0.710 366 N CB -1.040 37.441 38.487 -0.011 0.000 0.993 366 N HN 0.603 nan 8.380 nan 0.000 0.547 367 D N -1.927 118.466 120.400 -0.011 0.000 2.737 367 D HA -0.181 4.460 4.640 0.001 0.000 0.243 367 D C -0.530 175.762 176.300 -0.013 0.000 1.109 367 D CA 1.024 55.017 54.000 -0.010 0.000 0.702 367 D CB -1.431 39.364 40.800 -0.007 0.000 1.068 367 D HN 0.680 nan 8.370 nan 0.000 0.432 368 E N -0.182 120.007 120.200 -0.018 0.000 2.187 368 E HA 0.559 4.910 4.350 0.001 0.000 0.268 368 E C 0.513 177.097 176.600 -0.027 0.000 0.896 368 E CA -0.863 55.523 56.400 -0.023 0.000 0.766 368 E CB 1.654 31.338 29.700 -0.027 0.000 1.142 368 E HN 0.162 nan 8.360 nan 0.000 0.408 369 I N 2.746 123.299 120.570 -0.029 0.000 2.618 369 I HA -0.061 4.110 4.170 0.001 0.000 0.284 369 I C 0.228 176.315 176.117 -0.051 0.000 1.146 369 I CA 0.758 62.036 61.300 -0.035 0.000 1.425 369 I CB 0.329 38.310 38.000 -0.033 0.000 1.383 369 I HN 0.358 nan 8.210 nan 0.000 0.562 370 Q N 7.089 126.858 119.800 -0.052 0.000 2.325 370 Q HA 0.622 4.963 4.340 0.001 0.000 0.270 370 Q C -1.128 174.830 176.000 -0.070 0.000 1.020 370 Q CA -0.879 54.887 55.803 -0.062 0.000 0.785 370 Q CB 2.162 30.872 28.738 -0.048 0.000 1.259 370 Q HN 0.610 nan 8.270 nan 0.000 0.452 371 R N 0.524 120.970 120.500 -0.090 0.000 2.663 371 R HA 0.394 4.735 4.340 0.001 0.000 0.267 371 R C -1.192 175.048 176.300 -0.100 0.000 1.038 371 R CA -1.057 54.990 56.100 -0.088 0.000 0.886 371 R CB 0.642 30.888 30.300 -0.091 0.000 1.249 371 R HN 0.342 nan 8.270 nan 0.000 0.463 372 N N 2.499 121.158 118.700 -0.069 0.000 2.401 372 N HA 0.123 4.864 4.740 0.001 0.000 0.255 372 N C 0.404 175.879 175.510 -0.058 0.000 1.110 372 N CA -0.464 52.541 53.050 -0.076 0.000 0.949 372 N CB 0.747 39.210 38.487 -0.041 0.000 1.110 372 N HN 0.784 nan 8.380 nan 0.000 0.490 373 L N 2.697 123.840 121.223 -0.133 0.000 2.549 373 L HA -0.008 4.332 4.340 0.001 0.000 0.229 373 L C 0.416 177.305 176.870 0.032 0.000 1.158 373 L CA 0.706 55.496 54.840 -0.084 0.000 0.842 373 L CB -0.241 41.657 42.059 -0.269 0.000 0.952 373 L HN 0.545 nan 8.230 nan 0.000 0.452 374 N N -1.452 117.191 118.700 -0.094 0.000 2.235 374 N HA 0.015 4.756 4.740 0.001 0.000 0.231 374 N C -0.212 175.292 175.510 -0.010 0.000 1.177 374 N CA -0.215 52.775 53.050 -0.100 0.000 0.874 374 N CB 0.380 38.670 38.487 -0.328 0.000 1.097 374 N HN 0.056 nan 8.380 nan 0.000 0.518 375 D N 1.032 121.458 120.400 0.043 0.000 2.401 375 D HA -0.036 4.605 4.640 0.001 0.000 0.254 375 D C 1.234 177.569 176.300 0.059 0.000 1.192 375 D CA 0.375 54.420 54.000 0.076 0.000 0.885 375 D CB 0.972 41.871 40.800 0.166 0.000 1.147 375 D HN 0.290 nan 8.370 nan 0.000 0.478 376 T N 0.712 115.270 114.554 0.007 0.000 3.118 376 T HA -0.059 4.292 4.350 0.001 0.000 0.260 376 T C 1.177 175.818 174.700 -0.099 0.000 1.139 376 T CA 0.532 62.610 62.100 -0.037 0.000 1.085 376 T CB -0.329 68.517 68.868 -0.037 0.000 0.934 376 T HN 0.383 nan 8.240 nan 0.000 0.518 377 N N -0.135 118.484 118.700 -0.135 0.000 2.494 377 N HA 0.146 4.887 4.740 0.001 0.000 0.182 377 N C -0.601 174.501 175.510 -0.681 0.000 1.076 377 N CA 0.418 53.245 53.050 -0.372 0.000 0.908 377 N CB 0.002 38.230 38.487 -0.433 0.000 0.967 377 N HN 0.474 nan 8.380 nan 0.000 0.449 378 Y N -0.429 119.776 120.300 -0.158 0.000 2.634 378 Y HA 0.350 4.900 4.550 0.001 0.000 0.340 378 Y C 0.240 175.953 175.900 -0.311 0.000 1.058 378 Y CA -1.324 56.623 58.100 -0.254 0.000 1.081 378 Y CB 0.887 39.209 38.460 -0.230 0.000 1.295 378 Y HN -0.175 nan 8.280 nan 0.000 0.487 379 N N 0.575 119.085 118.700 -0.316 0.000 2.347 379 N HA 0.283 5.023 4.740 0.001 0.000 0.253 379 N C -0.463 174.733 175.510 -0.524 0.000 1.274 379 N CA -0.126 52.682 53.050 -0.403 0.000 0.941 379 N CB 0.607 38.794 38.487 -0.499 0.000 1.200 379 N HN 0.535 nan 8.380 nan 0.000 0.514 380 R N 0.754 120.926 120.500 -0.545 0.000 2.834 380 R HA 0.336 4.677 4.340 0.001 0.000 0.362 380 R C -0.692 175.053 176.300 -0.924 0.000 1.147 380 R CA -0.138 55.596 56.100 -0.609 0.000 1.125 380 R CB 0.186 30.409 30.300 -0.128 0.000 1.361 380 R HN 0.391 nan 8.270 nan 0.000 0.598 381 M N 0.776 119.573 119.600 -1.338 0.000 2.125 381 M HA 0.406 4.887 4.480 0.001 0.000 0.321 381 M C -1.334 174.197 176.300 -1.282 0.000 0.983 381 M CA -0.372 54.103 55.300 -1.375 0.000 0.934 381 M CB 1.220 32.759 32.600 -1.769 0.000 1.542 381 M HN 0.044 nan 8.290 nan 0.000 0.424 382 W N 0.888 121.970 121.300 -0.364 0.000 2.950 382 W HA 0.635 5.296 4.660 0.001 0.000 0.340 382 W C -0.549 176.006 176.519 0.060 0.000 1.139 382 W CA -0.567 56.708 57.345 -0.116 0.000 1.188 382 W CB 1.271 30.591 29.460 -0.233 0.000 1.426 382 W HN 0.413 nan 8.180 nan 0.000 0.531 383 E N 0.777 121.202 120.200 0.376 0.000 2.312 383 E HA 0.468 4.819 4.350 0.001 0.000 0.267 383 E C -2.065 174.710 176.600 0.291 0.000 0.894 383 E CA -1.374 55.188 56.400 0.270 0.000 0.773 383 E CB 3.117 32.934 29.700 0.195 0.000 1.241 383 E HN 0.418 nan 8.360 nan 0.000 0.432 384 Y N 2.113 122.465 120.300 0.085 0.000 2.362 384 Y HA 0.214 4.765 4.550 0.001 0.000 0.326 384 Y C -0.511 175.421 175.900 0.053 0.000 1.083 384 Y CA -0.906 57.233 58.100 0.065 0.000 1.073 384 Y CB 1.006 39.505 38.460 0.065 0.000 1.211 384 Y HN 0.682 nan 8.280 nan 0.000 0.433 385 N N 2.848 121.262 118.700 -0.477 0.000 2.758 385 N HA -0.267 4.474 4.740 0.001 0.000 0.248 385 N C -1.618 173.791 175.510 -0.168 0.000 1.076 385 N CA 1.354 54.135 53.050 -0.450 0.000 0.696 385 N CB -1.119 36.932 38.487 -0.727 0.000 0.979 385 N HN 0.891 nan 8.380 nan 0.000 0.550 386 N N -0.090 118.554 118.700 -0.093 0.000 2.476 386 N HA 0.562 5.303 4.740 0.001 0.000 0.275 386 N C 0.262 175.745 175.510 -0.045 0.000 1.190 386 N CA -0.511 52.513 53.050 -0.044 0.000 0.977 386 N CB 0.847 39.305 38.487 -0.048 0.000 1.200 386 N HN 0.415 nan 8.380 nan 0.000 0.515 387 R N -0.637 119.850 120.500 -0.022 0.000 2.885 387 R HA 0.810 5.151 4.340 0.001 0.000 0.260 387 R C -0.677 175.620 176.300 -0.005 0.000 1.107 387 R CA -0.936 55.156 56.100 -0.014 0.000 0.978 387 R CB 0.937 31.235 30.300 -0.004 0.000 1.227 387 R HN 0.657 nan 8.270 nan 0.000 0.473 388 G N -0.551 108.249 108.800 0.001 0.000 2.663 388 G HA2 -0.159 3.802 3.960 0.001 0.000 0.686 388 G HA3 -0.159 3.802 3.960 0.001 0.000 0.686 388 G C 0.243 175.145 174.900 0.002 0.000 1.246 388 G CA -0.411 44.696 45.100 0.010 0.000 0.795 388 G HN 0.471 nan 8.290 nan 0.000 0.627 389 V N 1.065 120.987 119.914 0.013 0.000 2.469 389 V HA -0.037 4.084 4.120 0.001 0.000 0.251 389 V C 2.938 179.036 176.094 0.006 0.000 1.064 389 V CA 3.118 65.425 62.300 0.010 0.000 1.066 389 V CB -0.844 30.990 31.823 0.018 0.000 0.667 389 V HN 1.637 nan 8.190 nan 0.000 0.461 390 G N -0.270 108.538 108.800 0.013 0.000 2.848 390 G HA2 -0.088 3.873 3.960 0.001 0.000 0.208 390 G HA3 -0.088 3.873 3.960 0.001 0.000 0.208 390 G C 1.574 176.420 174.900 -0.090 0.000 1.152 390 G CA 0.855 45.951 45.100 -0.007 0.000 0.789 390 G HN 0.655 nan 8.290 nan 0.000 0.531 391 S N -0.747 114.909 115.700 -0.072 0.000 2.524 391 S HA 0.261 4.732 4.470 0.001 0.000 0.216 391 S C 0.997 175.564 174.600 -0.055 0.000 0.987 391 S CA -0.169 57.981 58.200 -0.083 0.000 0.909 391 S CB 0.326 63.487 63.200 -0.065 0.000 0.781 391 S HN 0.316 nan 8.310 nan 0.000 0.521 392 K N 0.000 120.377 120.400 -0.038 0.000 2.780 392 K HA 0.000 4.321 4.320 0.001 0.000 0.191 392 K CA 0.000 56.273 56.287 -0.023 0.000 0.838 392 K CB 0.000 32.492 32.500 -0.013 0.000 1.064 392 K HN 0.000 nan 8.250 nan 0.000 0.543