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 1stx_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLRSDLINAL YDENQKYDVC GIISAEGKIY PLGSDTAVLS TIFELFSRPI DATA SEQUENCE INKIAEKHGY IVEEPKQQNH YPDFTLYKPS EPNKKIAIDI KTTYTNKENE DATA SEQUENCE KIKFTLGGYT SFIRNNTKNI VYPFDQYIAH WIIGYVYTRV ATRKSSLKTY DATA SEQUENCE NINELNEIPK PYKGVKVFLQ DKWVIAGDLA GSGNTTNIGS IHAHYKDFVE DATA SEQUENCE GKGIFDSEDE FLDYWRNYER TSQLRNDKYN NISEYRNWIY RGRK 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.374 174.600 -0.377 0.000 1.055 2 S CA 0.000 58.161 58.200 -0.065 0.000 1.107 2 S CB 0.000 63.169 63.200 -0.052 0.000 0.593 3 L N 1.649 122.485 121.223 -0.645 0.000 1.989 3 L HA 0.123 4.470 4.340 0.011 0.000 0.211 3 L C 2.685 179.360 176.870 -0.325 0.000 1.071 3 L CA 2.442 56.840 54.840 -0.736 0.000 0.749 3 L CB -0.883 40.895 42.059 -0.468 0.000 0.890 3 L HN 0.886 nan 8.230 nan 0.000 0.431 4 R N -0.549 119.810 120.500 -0.235 0.000 2.094 4 R HA -0.194 4.153 4.340 0.011 0.000 0.239 4 R C 2.432 178.541 176.300 -0.319 0.000 1.137 4 R CA 2.135 57.984 56.100 -0.418 0.000 0.943 4 R CB -0.406 29.581 30.300 -0.522 0.000 0.850 4 R HN 0.735 nan 8.270 nan 0.000 0.433 5 S N 0.090 115.663 115.700 -0.213 0.000 2.387 5 S HA -0.097 4.380 4.470 0.011 0.000 0.226 5 S C 1.474 176.018 174.600 -0.093 0.000 1.026 5 S CA 1.193 59.307 58.200 -0.145 0.000 0.972 5 S CB -0.191 62.952 63.200 -0.094 0.000 0.814 5 S HN 0.290 nan 8.310 nan 0.000 0.477 6 D N 1.529 121.891 120.400 -0.064 0.000 2.144 6 D HA -0.019 4.628 4.640 0.011 0.000 0.199 6 D C 1.866 178.151 176.300 -0.024 0.000 0.984 6 D CA 0.796 54.799 54.000 0.006 0.000 0.834 6 D CB -0.479 40.397 40.800 0.127 0.000 0.955 6 D HN 0.354 nan 8.370 nan 0.000 0.465 7 L N 0.740 121.916 121.223 -0.080 0.000 2.017 7 L HA -0.073 4.274 4.340 0.011 0.000 0.208 7 L C 2.134 178.956 176.870 -0.080 0.000 1.073 7 L CA 1.302 56.093 54.840 -0.082 0.000 0.745 7 L CB -0.496 41.498 42.059 -0.109 0.000 0.894 7 L HN -0.022 nan 8.230 nan 0.000 0.432 8 I N -0.212 120.288 120.570 -0.116 0.000 2.226 8 I HA -0.313 3.863 4.170 0.011 0.000 0.245 8 I C 2.101 178.216 176.117 -0.003 0.000 1.100 8 I CA 1.186 62.434 61.300 -0.087 0.000 1.374 8 I CB -0.461 37.459 38.000 -0.133 0.000 1.057 8 I HN 0.389 nan 8.210 nan 0.000 0.413 9 N N 1.142 119.841 118.700 -0.001 0.000 2.084 9 N HA -0.147 4.600 4.740 0.011 0.000 0.190 9 N C 1.878 177.450 175.510 0.104 0.000 1.030 9 N CA 1.729 54.816 53.050 0.061 0.000 0.849 9 N CB -0.500 38.007 38.487 0.034 0.000 1.012 9 N HN 0.349 nan 8.380 nan 0.000 0.423 10 A N 0.946 123.797 122.820 0.052 0.000 1.972 10 A HA -0.032 4.294 4.320 0.011 0.000 0.219 10 A C 2.362 179.974 177.584 0.047 0.000 1.169 10 A CA 0.870 52.933 52.037 0.043 0.000 0.635 10 A CB -0.619 18.387 19.000 0.011 0.000 0.810 10 A HN 0.220 nan 8.150 nan 0.000 0.446 11 L N -2.350 118.900 121.223 0.045 0.000 2.109 11 L HA -0.141 4.206 4.340 0.011 0.000 0.207 11 L C 2.556 179.492 176.870 0.110 0.000 1.086 11 L CA 1.487 56.361 54.840 0.056 0.000 0.760 11 L CB -0.611 41.446 42.059 -0.003 0.000 0.910 11 L HN 0.565 nan 8.230 nan 0.000 0.437 12 Y N 1.432 121.739 120.300 0.013 0.000 2.145 12 Y HA -0.301 4.255 4.550 0.010 0.000 0.286 12 Y C 2.514 178.447 175.900 0.055 0.000 1.145 12 Y CA 1.973 60.091 58.100 0.030 0.000 1.148 12 Y CB -0.746 37.724 38.460 0.018 0.000 0.981 12 Y HN 0.313 nan 8.280 nan 0.000 0.507 13 D N -0.448 119.950 120.400 -0.003 0.000 2.097 13 D HA -0.191 4.455 4.640 0.011 0.000 0.197 13 D C 1.935 178.223 176.300 -0.020 0.000 0.984 13 D CA 1.350 55.313 54.000 -0.062 0.000 0.826 13 D CB -0.750 40.080 40.800 0.049 0.000 0.973 13 D HN 0.483 nan 8.370 nan 0.000 0.460 14 E N 0.953 121.206 120.200 0.087 0.000 2.058 14 E HA -0.210 4.146 4.350 0.011 0.000 0.194 14 E C 1.978 178.823 176.600 0.408 0.000 0.997 14 E CA 1.502 58.047 56.400 0.243 0.000 0.801 14 E CB -0.374 29.361 29.700 0.058 0.000 0.746 14 E HN 0.561 nan 8.360 nan 0.000 0.450 15 N N -0.743 118.147 118.700 0.315 0.000 2.149 15 N HA -0.192 4.554 4.740 0.011 0.000 0.188 15 N C 1.592 177.116 175.510 0.023 0.000 1.019 15 N CA 1.086 54.285 53.050 0.248 0.000 0.857 15 N CB 0.075 38.639 38.487 0.129 0.000 0.997 15 N HN 0.230 nan 8.380 nan 0.000 0.426 16 Q N 0.691 120.404 119.800 -0.145 0.000 2.083 16 Q HA -0.042 4.304 4.340 0.011 0.000 0.198 16 Q C 1.689 177.590 176.000 -0.164 0.000 0.969 16 Q CA 1.064 56.740 55.803 -0.212 0.000 0.838 16 Q CB -0.092 28.437 28.738 -0.349 0.000 0.900 16 Q HN 0.433 nan 8.270 nan 0.000 0.436 17 K N -0.721 119.549 120.400 -0.217 0.000 2.186 17 K HA 0.011 4.337 4.320 0.011 0.000 0.202 17 K C 0.064 176.283 176.600 -0.636 0.000 1.052 17 K CA 0.542 56.532 56.287 -0.494 0.000 0.965 17 K CB 0.318 32.343 32.500 -0.792 0.000 0.746 17 K HN 0.102 nan 8.250 nan 0.000 0.457 18 Y N 0.380 120.763 120.300 0.139 0.000 2.409 18 Y HA 0.271 4.827 4.550 0.010 0.000 0.343 18 Y C -0.824 175.143 175.900 0.112 0.000 0.973 18 Y CA -1.377 56.831 58.100 0.181 0.000 1.064 18 Y CB 1.701 40.365 38.460 0.341 0.000 1.207 18 Y HN -0.182 nan 8.280 nan 0.000 0.452 19 D N 1.959 122.499 120.400 0.234 0.000 2.462 19 D HA 0.300 4.947 4.640 0.011 0.000 0.245 19 D C -0.906 175.478 176.300 0.139 0.000 1.122 19 D CA -0.308 53.782 54.000 0.150 0.000 0.864 19 D CB 1.685 42.558 40.800 0.122 0.000 1.098 19 D HN 0.195 nan 8.370 nan 0.000 0.541 20 V N 2.400 122.351 119.914 0.061 0.000 2.509 20 V HA -0.026 4.100 4.120 0.011 0.000 0.297 20 V C 1.523 177.683 176.094 0.110 0.000 1.014 20 V CA 0.207 62.534 62.300 0.045 0.000 1.127 20 V CB 0.262 32.023 31.823 -0.105 0.000 0.925 20 V HN 0.901 nan 8.190 nan 0.000 0.480 21 C N 2.083 121.409 119.300 0.042 0.000 3.642 21 C HA 0.769 5.235 4.460 0.011 0.000 0.305 21 C C 0.751 175.719 174.990 -0.037 0.000 1.492 21 C CA 0.038 59.047 59.018 -0.015 0.000 1.809 21 C CB -0.761 26.937 27.740 -0.070 0.000 2.639 21 C HN 1.127 nan 8.230 nan 0.000 0.672 22 G N 1.137 109.934 108.800 -0.005 0.000 2.322 22 G HA2 0.482 4.449 3.960 0.011 0.000 0.295 22 G HA3 0.482 4.449 3.960 0.011 0.000 0.295 22 G C -1.590 173.334 174.900 0.040 0.000 1.369 22 G CA -0.242 44.866 45.100 0.014 0.000 0.821 22 G HN 0.914 nan 8.290 nan 0.000 0.536 23 I N -1.213 119.406 120.570 0.082 0.000 2.412 23 I HA 0.866 5.042 4.170 0.011 0.000 0.296 23 I C -0.508 175.699 176.117 0.150 0.000 0.987 23 I CA -1.086 60.259 61.300 0.076 0.000 1.180 23 I CB 1.915 39.929 38.000 0.023 0.000 1.340 23 I HN 0.605 nan 8.210 nan 0.000 0.455 24 I N 4.833 125.468 120.570 0.108 0.000 2.562 24 I HA 0.515 4.691 4.170 0.011 0.000 0.301 24 I C 0.241 176.428 176.117 0.117 0.000 1.003 24 I CA -0.282 61.098 61.300 0.133 0.000 1.127 24 I CB 2.027 40.077 38.000 0.083 0.000 1.304 24 I HN 0.944 nan 8.210 nan 0.000 0.446 25 S N 5.009 120.802 115.700 0.154 0.000 2.713 25 S HA 0.565 5.042 4.470 0.011 0.000 0.283 25 S C 0.967 175.611 174.600 0.073 0.000 1.161 25 S CA -0.176 58.090 58.200 0.111 0.000 0.999 25 S CB 1.630 64.929 63.200 0.165 0.000 1.039 25 S HN 0.822 nan 8.310 nan 0.000 0.548 26 A N 0.453 123.302 122.820 0.049 0.000 1.978 26 A HA -0.069 4.258 4.320 0.011 0.000 0.220 26 A C 1.637 179.244 177.584 0.038 0.000 1.170 26 A CA 1.606 53.664 52.037 0.035 0.000 0.636 26 A CB -0.948 18.067 19.000 0.024 0.000 0.810 26 A HN 0.836 nan 8.150 nan 0.000 0.448 27 E N -1.370 118.859 120.200 0.049 0.000 2.502 27 E HA 0.313 4.670 4.350 0.011 0.000 0.194 27 E C 1.253 177.879 176.600 0.043 0.000 1.062 27 E CA 0.724 57.149 56.400 0.043 0.000 0.867 27 E CB -0.210 29.517 29.700 0.046 0.000 0.888 27 E HN 0.759 nan 8.360 nan 0.000 0.510 28 G N 0.823 109.654 108.800 0.053 0.000 2.175 28 G HA2 -0.355 3.611 3.960 0.011 0.000 0.244 28 G HA3 -0.355 3.611 3.960 0.011 0.000 0.244 28 G C 0.350 175.279 174.900 0.049 0.000 0.982 28 G CA 0.243 45.371 45.100 0.046 0.000 0.641 28 G HN 0.299 nan 8.290 nan 0.000 0.527 29 K N 0.412 120.849 120.400 0.062 0.000 2.174 29 K HA 0.697 5.024 4.320 0.011 0.000 0.275 29 K C -0.140 176.497 176.600 0.062 0.000 1.015 29 K CA -0.609 55.684 56.287 0.010 0.000 0.933 29 K CB 0.394 32.878 32.500 -0.026 0.000 1.025 29 K HN 0.193 nan 8.250 nan 0.000 0.463 30 I N 4.380 124.933 120.570 -0.029 0.000 2.465 30 I HA 0.245 4.422 4.170 0.011 0.000 0.291 30 I C -1.233 174.865 176.117 -0.033 0.000 1.014 30 I CA -0.900 60.447 61.300 0.078 0.000 1.093 30 I CB 1.258 39.312 38.000 0.090 0.000 1.267 30 I HN 0.530 nan 8.210 nan 0.000 0.431 31 Y N 6.302 126.645 120.300 0.072 0.000 2.335 31 Y HA 0.494 5.051 4.550 0.011 0.000 0.338 31 Y C -2.293 173.634 175.900 0.046 0.000 0.977 31 Y CA -2.914 55.229 58.100 0.072 0.000 1.114 31 Y CB 0.702 39.183 38.460 0.035 0.000 1.182 31 Y HN 0.352 nan 8.280 nan 0.000 0.463 32 P HA 0.121 nan 4.420 nan 0.000 0.272 32 P C -0.624 176.705 177.300 0.049 0.000 1.254 32 P CA -0.293 62.843 63.100 0.060 0.000 0.795 32 P CB 0.756 32.492 31.700 0.060 0.000 1.022 33 L N 0.015 121.238 121.223 -0.000 0.000 2.343 33 L HA 0.565 4.911 4.340 0.011 0.000 0.275 33 L C 1.173 178.032 176.870 -0.019 0.000 1.056 33 L CA -0.521 54.308 54.840 -0.018 0.000 0.804 33 L CB 0.870 42.910 42.059 -0.032 0.000 1.203 33 L HN 0.423 nan 8.230 nan 0.000 0.440 34 G N -0.269 108.512 108.800 -0.032 0.000 2.502 34 G HA2 0.330 4.297 3.960 0.011 0.000 0.305 34 G HA3 0.330 4.297 3.960 0.011 0.000 0.305 34 G C 0.655 175.530 174.900 -0.041 0.000 1.190 34 G CA -0.042 45.042 45.100 -0.027 0.000 0.933 34 G HN 0.708 nan 8.290 nan 0.000 0.503 35 S N -0.933 114.752 115.700 -0.025 0.000 2.524 35 S HA 0.026 4.503 4.470 0.011 0.000 0.216 35 S C 0.597 175.190 174.600 -0.012 0.000 0.987 35 S CA 0.409 58.602 58.200 -0.011 0.000 0.909 35 S CB -0.279 62.929 63.200 0.013 0.000 0.781 35 S HN 0.698 nan 8.310 nan 0.000 0.521 36 D N 1.433 121.811 120.400 -0.036 0.000 2.371 36 D HA 0.140 4.786 4.640 0.011 0.000 0.242 36 D C 0.715 177.008 176.300 -0.011 0.000 1.218 36 D CA -0.114 53.866 54.000 -0.033 0.000 0.945 36 D CB -0.034 40.743 40.800 -0.038 0.000 1.137 36 D HN -0.025 nan 8.370 nan 0.000 0.464 37 T N -0.106 114.478 114.554 0.051 0.000 3.035 37 T HA 0.057 4.413 4.350 0.011 0.000 0.268 37 T C 1.782 176.490 174.700 0.013 0.000 1.109 37 T CA 0.928 63.101 62.100 0.122 0.000 1.119 37 T CB -0.265 68.745 68.868 0.237 0.000 0.900 37 T HN 0.578 nan 8.240 nan 0.000 0.503 38 A N 1.050 123.863 122.820 -0.011 0.000 1.877 38 A HA -0.050 4.276 4.320 0.011 0.000 0.216 38 A C 2.504 180.039 177.584 -0.081 0.000 1.186 38 A CA 1.327 53.347 52.037 -0.029 0.000 0.620 38 A CB -0.897 18.090 19.000 -0.023 0.000 0.822 38 A HN 0.370 nan 8.150 nan 0.000 0.443 39 V N -0.103 119.743 119.914 -0.114 0.000 2.379 39 V HA -0.169 3.957 4.120 0.011 0.000 0.245 39 V C 2.501 178.410 176.094 -0.307 0.000 1.044 39 V CA 1.724 63.922 62.300 -0.170 0.000 1.036 39 V CB -0.596 31.138 31.823 -0.149 0.000 0.664 39 V HN 0.543 nan 8.190 nan 0.000 0.453 40 L N 0.595 121.579 121.223 -0.398 0.000 2.179 40 L HA -0.079 4.268 4.340 0.011 0.000 0.208 40 L C 2.680 179.095 176.870 -0.759 0.000 1.096 40 L CA 1.504 55.859 54.840 -0.809 0.000 0.779 40 L CB -0.654 40.779 42.059 -1.043 0.000 0.922 40 L HN 0.525 nan 8.230 nan 0.000 0.443 41 S N -1.661 113.882 115.700 -0.261 0.000 2.402 41 S HA -0.155 4.321 4.470 0.011 0.000 0.229 41 S C 1.917 176.446 174.600 -0.118 0.000 1.021 41 S CA 1.470 59.631 58.200 -0.065 0.000 0.974 41 S CB -0.608 62.644 63.200 0.087 0.000 0.800 41 S HN 0.300 nan 8.310 nan 0.000 0.484 42 T N 2.461 116.917 114.554 -0.163 0.000 2.737 42 T HA 0.076 4.432 4.350 0.011 0.000 0.265 42 T C 1.629 176.223 174.700 -0.177 0.000 1.038 42 T CA 1.318 63.344 62.100 -0.122 0.000 1.144 42 T CB -0.429 68.373 68.868 -0.109 0.000 0.866 42 T HN 0.259 nan 8.240 nan 0.000 0.434 43 I N 0.934 121.294 120.570 -0.350 0.000 2.226 43 I HA -0.075 4.101 4.170 0.011 0.000 0.245 43 I C 1.764 177.700 176.117 -0.301 0.000 1.100 43 I CA 1.023 62.093 61.300 -0.384 0.000 1.374 43 I CB -0.763 36.891 38.000 -0.576 0.000 1.057 43 I HN 0.183 nan 8.210 nan 0.000 0.413 44 F N 0.536 120.294 119.950 -0.321 0.000 2.234 44 F HA -0.089 4.444 4.527 0.010 0.000 0.299 44 F C 2.481 178.133 175.800 -0.248 0.000 1.087 44 F CA 0.788 58.472 58.000 -0.527 0.000 1.340 44 F CB -1.159 37.223 39.000 -1.031 0.000 1.031 44 F HN 0.185 nan 8.300 nan 0.000 0.500 45 E N 0.350 120.591 120.200 0.069 0.000 2.047 45 E HA -0.159 4.197 4.350 0.011 0.000 0.191 45 E C 2.374 179.079 176.600 0.176 0.000 0.987 45 E CA 1.043 57.539 56.400 0.160 0.000 0.799 45 E CB -0.394 29.390 29.700 0.139 0.000 0.752 45 E HN 0.364 nan 8.360 nan 0.000 0.449 46 L N 0.147 121.440 121.223 0.115 0.000 2.083 46 L HA -0.168 4.179 4.340 0.011 0.000 0.209 46 L C 2.472 179.426 176.870 0.140 0.000 1.083 46 L CA 0.777 55.685 54.840 0.114 0.000 0.752 46 L CB -0.420 41.676 42.059 0.061 0.000 0.899 46 L HN 0.114 nan 8.230 nan 0.000 0.433 47 F N 1.034 120.980 119.950 -0.006 0.000 2.126 47 F HA -0.245 4.288 4.527 0.010 0.000 0.299 47 F C 2.611 178.425 175.800 0.024 0.000 1.096 47 F CA 1.825 59.824 58.000 -0.000 0.000 1.255 47 F CB -0.229 38.773 39.000 0.002 0.000 0.997 47 F HN -0.040 nan 8.300 nan 0.000 0.479 48 S N 0.267 116.039 115.700 0.120 0.000 2.447 48 S HA -0.111 4.366 4.470 0.011 0.000 0.233 48 S C 1.883 176.407 174.600 -0.127 0.000 1.006 48 S CA 0.721 58.933 58.200 0.020 0.000 0.957 48 S CB -0.329 62.974 63.200 0.172 0.000 0.773 48 S HN 0.386 nan 8.310 nan 0.000 0.507 49 R N 1.462 121.946 120.500 -0.026 0.000 2.097 49 R HA -0.106 4.240 4.340 0.011 0.000 0.236 49 R C -0.690 175.550 176.300 -0.101 0.000 1.135 49 R CA 1.769 57.865 56.100 -0.007 0.000 0.934 49 R CB -1.851 28.574 30.300 0.210 0.000 0.846 49 R HN 0.331 nan 8.270 nan 0.000 0.431 50 P HA -0.118 nan 4.420 nan 0.000 0.218 50 P C 1.114 178.330 177.300 -0.140 0.000 1.149 50 P CA 1.276 64.311 63.100 -0.108 0.000 0.817 50 P CB -0.056 31.565 31.700 -0.132 0.000 0.785 51 I N -1.381 119.074 120.570 -0.191 0.000 2.163 51 I HA -0.217 3.960 4.170 0.011 0.000 0.240 51 I C 2.314 178.335 176.117 -0.160 0.000 1.081 51 I CA 1.342 62.541 61.300 -0.169 0.000 1.353 51 I CB -0.599 37.290 38.000 -0.184 0.000 1.054 51 I HN -0.147 nan 8.210 nan 0.000 0.407 52 I N 0.902 121.322 120.570 -0.250 0.000 2.099 52 I HA -0.360 3.817 4.170 0.011 0.000 0.239 52 I C 2.419 178.423 176.117 -0.188 0.000 1.066 52 I CA 2.025 63.142 61.300 -0.305 0.000 1.324 52 I CB -0.565 37.020 38.000 -0.692 0.000 1.037 52 I HN 0.314 nan 8.210 nan 0.000 0.401 53 N N 1.124 119.728 118.700 -0.160 0.000 2.061 53 N HA -0.300 4.447 4.740 0.011 0.000 0.193 53 N C 1.852 177.344 175.510 -0.029 0.000 1.030 53 N CA 1.934 54.953 53.050 -0.053 0.000 0.856 53 N CB -0.171 38.308 38.487 -0.013 0.000 1.023 53 N HN 0.209 nan 8.380 nan 0.000 0.424 54 K N -0.238 120.137 120.400 -0.042 0.000 2.026 54 K HA -0.097 4.230 4.320 0.011 0.000 0.208 54 K C 1.712 178.318 176.600 0.011 0.000 1.048 54 K CA 1.303 57.578 56.287 -0.020 0.000 0.929 54 K CB -0.086 32.394 32.500 -0.034 0.000 0.713 54 K HN 0.167 nan 8.250 nan 0.000 0.439 55 I N 1.549 122.126 120.570 0.012 0.000 2.252 55 I HA -0.170 4.006 4.170 0.011 0.000 0.245 55 I C 2.572 178.775 176.117 0.143 0.000 1.102 55 I CA 1.362 62.711 61.300 0.082 0.000 1.385 55 I CB -1.669 36.355 38.000 0.039 0.000 1.064 55 I HN 0.247 nan 8.210 nan 0.000 0.414 56 A N 0.787 123.642 122.820 0.058 0.000 1.908 56 A HA -0.216 4.110 4.320 0.011 0.000 0.218 56 A C 2.251 179.932 177.584 0.161 0.000 1.181 56 A CA 1.691 53.779 52.037 0.085 0.000 0.627 56 A CB -0.631 18.384 19.000 0.024 0.000 0.818 56 A HN 0.511 nan 8.150 nan 0.000 0.445 57 E N -0.482 119.769 120.200 0.086 0.000 2.106 57 E HA -0.195 4.161 4.350 0.011 0.000 0.192 57 E C 2.060 178.689 176.600 0.050 0.000 0.984 57 E CA 1.239 57.674 56.400 0.058 0.000 0.806 57 E CB -0.185 29.527 29.700 0.021 0.000 0.750 57 E HN 0.729 nan 8.360 nan 0.000 0.458 58 K N 0.744 121.170 120.400 0.043 0.000 2.209 58 K HA -0.168 4.158 4.320 0.011 0.000 0.204 58 K C 1.328 177.838 176.600 -0.149 0.000 1.048 58 K CA 1.234 57.490 56.287 -0.052 0.000 0.940 58 K CB 0.036 32.497 32.500 -0.065 0.000 0.729 58 K HN 0.239 nan 8.250 nan 0.000 0.451 59 H N -1.147 117.986 119.070 0.105 0.000 2.520 59 H HA 0.131 4.693 4.556 0.011 0.000 0.284 59 H C 0.730 176.163 175.328 0.174 0.000 1.037 59 H CA 0.632 56.785 56.048 0.175 0.000 1.168 59 H CB 1.037 30.958 29.762 0.265 0.000 1.497 59 H HN 0.562 nan 8.280 nan 0.000 0.547 60 G N 0.856 109.743 108.800 0.146 0.000 2.143 60 G HA2 -0.294 3.673 3.960 0.011 0.000 0.249 60 G HA3 -0.294 3.673 3.960 0.011 0.000 0.249 60 G C -0.394 174.462 174.900 -0.073 0.000 0.981 60 G CA -0.114 44.991 45.100 0.008 0.000 0.665 60 G HN 0.331 nan 8.290 nan 0.000 0.528 61 Y N -0.137 120.144 120.300 -0.033 0.000 2.310 61 Y HA 0.638 5.194 4.550 0.011 0.000 0.326 61 Y C 1.291 177.082 175.900 -0.181 0.000 1.151 61 Y CA -0.865 57.169 58.100 -0.111 0.000 1.195 61 Y CB 0.875 39.296 38.460 -0.066 0.000 1.210 61 Y HN 0.133 nan 8.280 nan 0.000 0.483 62 I N 3.417 123.851 120.570 -0.227 0.000 2.428 62 I HA 0.218 4.395 4.170 0.011 0.000 0.289 62 I C -0.724 175.277 176.117 -0.195 0.000 1.019 62 I CA -0.650 60.465 61.300 -0.308 0.000 1.351 62 I CB 0.862 38.478 38.000 -0.640 0.000 1.412 62 I HN 0.200 nan 8.210 nan 0.000 0.513 63 V N 6.401 126.292 119.914 -0.038 0.000 2.370 63 V HA 0.337 4.464 4.120 0.011 0.000 0.283 63 V C -0.208 175.960 176.094 0.124 0.000 1.023 63 V CA -0.538 61.814 62.300 0.087 0.000 0.857 63 V CB 1.161 33.065 31.823 0.136 0.000 0.985 63 V HN 0.704 nan 8.190 nan 0.000 0.443 64 E N 3.673 123.978 120.200 0.175 0.000 2.256 64 E HA 0.507 4.863 4.350 0.011 0.000 0.268 64 E C -1.019 175.619 176.600 0.062 0.000 0.877 64 E CA -0.684 55.807 56.400 0.150 0.000 0.757 64 E CB 2.769 32.622 29.700 0.255 0.000 1.183 64 E HN 0.681 nan 8.360 nan 0.000 0.418 65 E N 2.275 122.447 120.200 -0.046 0.000 2.250 65 E HA 0.344 4.701 4.350 0.011 0.000 0.265 65 E C -2.333 174.194 176.600 -0.123 0.000 1.033 65 E CA -2.105 54.162 56.400 -0.222 0.000 0.888 65 E CB 0.786 30.313 29.700 -0.287 0.000 1.151 65 E HN 0.197 nan 8.360 nan 0.000 0.412 66 P HA 0.021 nan 4.420 nan 0.000 0.271 66 P C 0.076 177.322 177.300 -0.091 0.000 1.218 66 P CA -0.093 62.956 63.100 -0.086 0.000 0.780 66 P CB 0.669 32.346 31.700 -0.039 0.000 0.901 67 K N 0.806 121.137 120.400 -0.114 0.000 2.323 67 K HA 0.043 4.369 4.320 0.011 0.000 0.197 67 K C 0.530 177.056 176.600 -0.123 0.000 1.043 67 K CA 0.817 57.040 56.287 -0.108 0.000 0.997 67 K CB 0.367 32.798 32.500 -0.115 0.000 0.807 67 K HN 0.624 nan 8.250 nan 0.000 0.497 68 Q N 0.846 120.535 119.800 -0.186 0.000 2.301 68 Q HA 0.296 4.643 4.340 0.011 0.000 0.267 68 Q C -0.479 175.511 176.000 -0.017 0.000 1.035 68 Q CA -0.583 55.121 55.803 -0.164 0.000 0.856 68 Q CB 1.741 30.247 28.738 -0.386 0.000 1.337 68 Q HN -0.002 nan 8.270 nan 0.000 0.450 69 Q N 1.081 120.911 119.800 0.050 0.000 2.417 69 Q HA 0.105 4.452 4.340 0.011 0.000 0.241 69 Q C -0.218 175.905 176.000 0.205 0.000 1.008 69 Q CA -0.298 55.559 55.803 0.089 0.000 0.901 69 Q CB 0.437 29.204 28.738 0.048 0.000 1.259 69 Q HN 0.597 nan 8.270 nan 0.000 0.489 70 N N 0.441 119.229 118.700 0.146 0.000 2.741 70 N HA -0.174 4.573 4.740 0.011 0.000 0.250 70 N C -1.394 174.136 175.510 0.034 0.000 1.115 70 N CA 0.949 54.061 53.050 0.104 0.000 0.724 70 N CB -1.515 37.007 38.487 0.059 0.000 1.090 70 N HN 0.524 nan 8.380 nan 0.000 0.558 71 H N -0.659 118.454 119.070 0.071 0.000 2.489 71 H HA 0.418 4.982 4.556 0.013 0.000 0.343 71 H C -0.341 175.061 175.328 0.124 0.000 1.086 71 H CA -0.567 55.540 56.048 0.099 0.000 1.198 71 H CB 0.848 30.638 29.762 0.046 0.000 1.490 71 H HN 0.219 nan 8.280 nan 0.000 0.504 72 Y N 5.534 125.863 120.300 0.048 0.000 2.307 72 Y HA 0.448 5.005 4.550 0.012 0.000 0.324 72 Y C -2.771 173.079 175.900 -0.085 0.000 1.238 72 Y CA -2.127 55.956 58.100 -0.029 0.000 1.280 72 Y CB 1.161 39.572 38.460 -0.081 0.000 1.248 72 Y HN 0.466 nan 8.280 nan 0.000 0.508 73 P HA 0.210 nan 4.420 nan 0.000 0.290 73 P C -0.596 176.458 177.300 -0.411 0.000 1.302 73 P CA -0.275 62.187 63.100 -1.064 0.000 0.893 73 P CB 1.811 32.553 31.700 -1.596 0.000 1.272 74 D N -0.625 119.607 120.400 -0.279 0.000 2.133 74 D HA -0.068 4.578 4.640 0.011 0.000 0.195 74 D C 0.123 175.938 176.300 -0.809 0.000 0.997 74 D CA 1.914 55.707 54.000 -0.346 0.000 0.840 74 D CB -0.214 40.554 40.800 -0.053 0.000 0.947 74 D HN 0.342 nan 8.370 nan 0.000 0.452 75 F N -0.932 118.971 119.950 -0.078 0.000 2.569 75 F HA 0.321 4.855 4.527 0.011 0.000 0.312 75 F C 0.003 175.787 175.800 -0.026 0.000 1.109 75 F CA -0.789 57.194 58.000 -0.028 0.000 0.919 75 F CB 2.288 41.280 39.000 -0.013 0.000 1.211 75 F HN -0.515 nan 8.300 nan 0.000 0.446 76 T N 4.430 119.103 114.554 0.199 0.000 2.792 76 T HA 0.718 5.075 4.350 0.011 0.000 0.280 76 T C -1.005 173.833 174.700 0.230 0.000 0.990 76 T CA -0.464 61.791 62.100 0.258 0.000 0.960 76 T CB 1.017 70.108 68.868 0.372 0.000 0.939 76 T HN 0.173 nan 8.240 nan 0.000 0.439 77 L N 4.262 125.577 121.223 0.154 0.000 2.362 77 L HA 0.769 5.115 4.340 0.011 0.000 0.271 77 L C -0.931 176.095 176.870 0.260 0.000 1.002 77 L CA -0.878 54.038 54.840 0.126 0.000 0.818 77 L CB 1.394 43.429 42.059 -0.039 0.000 1.298 77 L HN 0.775 nan 8.230 nan 0.000 0.420 78 Y N -0.914 119.503 120.300 0.196 0.000 2.573 78 Y HA 0.552 5.108 4.550 0.010 0.000 0.328 78 Y C -1.348 174.496 175.900 -0.094 0.000 1.170 78 Y CA -1.504 56.629 58.100 0.054 0.000 1.078 78 Y CB 1.027 39.383 38.460 -0.174 0.000 1.341 78 Y HN 0.395 nan 8.280 nan 0.000 0.459 79 K N 3.977 124.225 120.400 -0.253 0.000 2.276 79 K HA 0.222 4.549 4.320 0.011 0.000 0.283 79 K C -2.069 174.489 176.600 -0.069 0.000 1.044 79 K CA -1.640 54.424 56.287 -0.371 0.000 0.944 79 K CB 1.406 33.636 32.500 -0.449 0.000 1.012 79 K HN 0.479 nan 8.250 nan 0.000 0.472 80 P HA -0.232 nan 4.420 nan 0.000 0.218 80 P C 1.110 178.422 177.300 0.019 0.000 1.146 80 P CA 1.405 64.534 63.100 0.047 0.000 0.813 80 P CB 0.193 31.884 31.700 -0.016 0.000 0.778 81 S N -0.925 114.751 115.700 -0.039 0.000 2.453 81 S HA -0.055 4.422 4.470 0.011 0.000 0.231 81 S C 1.009 175.585 174.600 -0.041 0.000 1.005 81 S CA 0.519 58.695 58.200 -0.040 0.000 0.949 81 S CB -0.565 62.602 63.200 -0.055 0.000 0.774 81 S HN 0.170 nan 8.310 nan 0.000 0.510 82 E N 1.398 121.571 120.200 -0.044 0.000 3.303 82 E HA 0.243 4.600 4.350 0.011 0.000 0.215 82 E C -2.392 174.166 176.600 -0.069 0.000 1.181 82 E CA -1.719 54.648 56.400 -0.056 0.000 0.998 82 E CB 1.481 31.144 29.700 -0.062 0.000 1.312 82 E HN 0.285 nan 8.360 nan 0.000 0.412 83 P HA -0.126 nan 4.420 nan 0.000 0.218 83 P C 0.763 177.842 177.300 -0.369 0.000 1.148 83 P CA 1.035 63.964 63.100 -0.286 0.000 0.822 83 P CB 0.285 31.813 31.700 -0.288 0.000 0.784 84 N N -1.110 117.448 118.700 -0.237 0.000 2.434 84 N HA 0.000 4.747 4.740 0.011 0.000 0.196 84 N C -0.008 175.386 175.510 -0.193 0.000 1.183 84 N CA 0.543 53.461 53.050 -0.219 0.000 0.849 84 N CB -0.202 38.206 38.487 -0.131 0.000 0.992 84 N HN -0.068 nan 8.380 nan 0.000 0.460 85 K N 0.321 120.611 120.400 -0.182 0.000 3.122 85 K HA 0.240 4.567 4.320 0.011 0.000 0.193 85 K C -0.581 175.936 176.600 -0.138 0.000 1.141 85 K CA -0.155 56.059 56.287 -0.122 0.000 0.975 85 K CB 0.455 32.923 32.500 -0.054 0.000 1.173 85 K HN 0.025 nan 8.250 nan 0.000 0.546 86 K N 0.551 120.770 120.400 -0.302 0.000 2.185 86 K HA 0.403 4.729 4.320 0.011 0.000 0.271 86 K C -0.118 176.354 176.600 -0.214 0.000 1.013 86 K CA -0.377 55.696 56.287 -0.357 0.000 0.943 86 K CB 1.206 33.154 32.500 -0.919 0.000 0.998 86 K HN 0.118 nan 8.250 nan 0.000 0.468 87 I N 1.857 122.344 120.570 -0.139 0.000 2.378 87 I HA 0.275 4.451 4.170 0.011 0.000 0.291 87 I C -0.341 175.689 176.117 -0.145 0.000 0.992 87 I CA -0.726 60.390 61.300 -0.306 0.000 1.154 87 I CB 1.874 39.489 38.000 -0.642 0.000 1.315 87 I HN 0.601 nan 8.210 nan 0.000 0.448 88 A N 7.978 130.625 122.820 -0.288 0.000 2.292 88 A HA 0.819 5.146 4.320 0.011 0.000 0.319 88 A C -0.552 176.902 177.584 -0.217 0.000 1.206 88 A CA -0.408 51.447 52.037 -0.303 0.000 0.835 88 A CB 0.503 19.159 19.000 -0.574 0.000 1.164 88 A HN 0.683 nan 8.150 nan 0.000 0.505 89 I N 2.166 122.695 120.570 -0.070 0.000 2.447 89 I HA 0.307 4.483 4.170 0.011 0.000 0.287 89 I C -1.253 174.947 176.117 0.138 0.000 1.023 89 I CA -0.490 60.878 61.300 0.114 0.000 1.083 89 I CB 2.102 40.212 38.000 0.183 0.000 1.245 89 I HN 0.566 nan 8.210 nan 0.000 0.434 90 D N 6.670 127.167 120.400 0.162 0.000 2.502 90 D HA 0.537 5.184 4.640 0.011 0.000 0.249 90 D C -0.694 175.724 176.300 0.197 0.000 1.092 90 D CA -0.287 53.815 54.000 0.169 0.000 0.839 90 D CB 1.852 42.794 40.800 0.236 0.000 1.264 90 D HN 0.260 nan 8.370 nan 0.000 0.511 91 I N 3.519 124.223 120.570 0.224 0.000 2.365 91 I HA 0.298 4.475 4.170 0.011 0.000 0.291 91 I C 0.453 176.703 176.117 0.222 0.000 1.004 91 I CA -0.353 61.081 61.300 0.225 0.000 1.311 91 I CB 0.715 38.895 38.000 0.300 0.000 1.401 91 I HN -0.030 nan 8.210 nan 0.000 0.491 92 K N 4.103 124.627 120.400 0.206 0.000 2.435 92 K HA 0.694 5.020 4.320 0.011 0.000 0.251 92 K C -0.963 175.908 176.600 0.452 0.000 0.954 92 K CA -0.790 55.673 56.287 0.294 0.000 0.820 92 K CB 2.409 35.062 32.500 0.255 0.000 1.292 92 K HN 0.463 nan 8.250 nan 0.000 0.436 93 T N 0.187 115.049 114.554 0.514 0.000 2.909 93 T HA 0.562 4.918 4.350 0.011 0.000 0.299 93 T C -0.745 174.163 174.700 0.348 0.000 1.073 93 T CA -0.474 61.949 62.100 0.538 0.000 0.999 93 T CB 2.258 71.436 68.868 0.517 0.000 1.098 93 T HN 0.603 nan 8.240 nan 0.000 0.477 94 T N 1.009 115.668 114.554 0.175 0.000 2.762 94 T HA 0.712 5.069 4.350 0.011 0.000 0.301 94 T C -1.981 172.621 174.700 -0.165 0.000 1.299 94 T CA -0.640 61.395 62.100 -0.110 0.000 1.005 94 T CB 1.098 69.562 68.868 -0.673 0.000 1.377 94 T HN 0.603 nan 8.240 nan 0.000 0.504 95 Y N -0.774 119.292 120.300 -0.391 0.000 2.662 95 Y HA 0.879 5.433 4.550 0.007 0.000 0.335 95 Y C -0.591 175.081 175.900 -0.380 0.000 1.066 95 Y CA -0.900 56.797 58.100 -0.672 0.000 1.116 95 Y CB 1.556 39.566 38.460 -0.751 0.000 1.308 95 Y HN 0.586 nan 8.280 nan 0.000 0.502 96 T N 0.870 115.166 114.554 -0.431 0.000 2.912 96 T HA 0.299 4.655 4.350 0.011 0.000 0.299 96 T C -0.315 174.399 174.700 0.023 0.000 1.052 96 T CA -0.671 61.257 62.100 -0.286 0.000 0.996 96 T CB 1.285 70.050 68.868 -0.172 0.000 1.070 96 T HN 0.851 nan 8.240 nan 0.000 0.465 97 N N 1.083 119.807 118.700 0.041 0.000 2.409 97 N HA 0.250 4.997 4.740 0.011 0.000 0.174 97 N C 0.282 175.838 175.510 0.076 0.000 1.037 97 N CA 0.203 53.333 53.050 0.132 0.000 0.898 97 N CB 0.329 38.901 38.487 0.142 0.000 1.010 97 N HN 0.623 nan 8.380 nan 0.000 0.445 98 K N 0.935 121.361 120.400 0.043 0.000 2.422 98 K HA 0.400 4.726 4.320 0.011 0.000 0.251 98 K C -0.868 175.748 176.600 0.027 0.000 0.933 98 K CA -0.791 55.519 56.287 0.038 0.000 0.798 98 K CB 1.145 33.666 32.500 0.035 0.000 1.238 98 K HN 0.065 nan 8.250 nan 0.000 0.428 99 E N 1.573 121.790 120.200 0.028 0.000 2.568 99 E HA 0.107 4.464 4.350 0.011 0.000 0.262 99 E C 0.277 176.890 176.600 0.021 0.000 0.961 99 E CA 2.122 58.534 56.400 0.020 0.000 0.945 99 E CB -0.282 29.428 29.700 0.017 0.000 0.924 99 E HN 0.851 nan 8.360 nan 0.000 0.467 100 N N 2.499 121.216 118.700 0.027 0.000 1.517 100 N HA -0.317 4.429 4.740 0.011 0.000 0.179 100 N C -1.023 174.550 175.510 0.105 0.000 0.833 100 N CA 1.175 54.264 53.050 0.065 0.000 1.150 100 N CB -0.825 37.674 38.487 0.019 0.000 1.449 100 N HN 0.908 nan 8.380 nan 0.000 0.448 101 E N 0.365 120.653 120.200 0.146 0.000 8.380 101 E HA -0.235 4.121 4.350 0.011 0.000 0.467 101 E C -1.626 175.077 176.600 0.171 0.000 0.976 101 E CA 0.908 57.391 56.400 0.137 0.000 1.699 101 E CB 0.022 29.749 29.700 0.045 0.000 0.997 101 E HN 0.398 nan 8.360 nan 0.000 0.265 102 K N 3.009 123.438 120.400 0.048 0.000 2.298 102 K HA 0.438 4.764 4.320 0.011 0.000 0.280 102 K C 0.212 176.867 176.600 0.091 0.000 1.032 102 K CA 0.221 56.455 56.287 -0.088 0.000 0.958 102 K CB 0.498 32.698 32.500 -0.500 0.000 0.978 102 K HN 0.367 nan 8.250 nan 0.000 0.472 103 I N -1.620 119.027 120.570 0.128 0.000 2.750 103 I HA 0.571 4.747 4.170 0.011 0.000 0.308 103 I C -0.735 175.463 176.117 0.135 0.000 1.016 103 I CA -0.856 60.442 61.300 -0.002 0.000 1.098 103 I CB 1.939 39.825 38.000 -0.191 0.000 1.279 103 I HN 0.426 nan 8.210 nan 0.000 0.454 104 K N 3.364 123.694 120.400 -0.117 0.000 2.502 104 K HA 0.627 4.954 4.320 0.011 0.000 0.257 104 K C -2.137 174.331 176.600 -0.221 0.000 0.938 104 K CA -0.553 55.758 56.287 0.041 0.000 0.819 104 K CB 2.251 34.735 32.500 -0.025 0.000 1.333 104 K HN 0.606 nan 8.250 nan 0.000 0.434 105 F N 0.391 120.429 119.950 0.146 0.000 2.577 105 F HA 0.319 4.852 4.527 0.009 0.000 0.318 105 F C 0.220 176.092 175.800 0.119 0.000 1.065 105 F CA -0.740 57.334 58.000 0.123 0.000 0.929 105 F CB 2.196 41.291 39.000 0.158 0.000 1.237 105 F HN 0.426 nan 8.300 nan 0.000 0.468 106 T N 0.410 115.134 114.554 0.284 0.000 2.771 106 T HA 0.518 4.874 4.350 0.011 0.000 0.291 106 T C 0.014 174.834 174.700 0.200 0.000 0.954 106 T CA -0.582 61.626 62.100 0.181 0.000 1.045 106 T CB 0.599 69.544 68.868 0.129 0.000 0.917 106 T HN 0.587 nan 8.240 nan 0.000 0.484 107 L N 2.682 123.980 121.223 0.126 0.000 3.017 107 L HA 0.504 4.850 4.340 0.011 0.000 0.255 107 L C 1.241 178.156 176.870 0.075 0.000 1.247 107 L CA -0.412 54.503 54.840 0.125 0.000 1.038 107 L CB -0.664 41.463 42.059 0.113 0.000 1.380 107 L HN 1.227 nan 8.230 nan 0.000 0.548 108 G N -0.478 108.347 108.800 0.042 0.000 2.663 108 G HA2 -0.043 3.924 3.960 0.011 0.000 0.686 108 G HA3 -0.043 3.924 3.960 0.011 0.000 0.686 108 G C 0.023 174.826 174.900 -0.160 0.000 1.288 108 G CA -0.727 44.369 45.100 -0.007 0.000 0.836 108 G HN 0.338 nan 8.290 nan 0.000 0.584 109 G N -1.011 107.639 108.800 -0.250 0.000 2.664 109 G HA2 0.563 4.529 3.960 0.011 0.000 0.242 109 G HA3 0.563 4.529 3.960 0.011 0.000 0.242 109 G C 0.556 175.183 174.900 -0.456 0.000 1.225 109 G CA 0.672 45.536 45.100 -0.392 0.000 0.849 109 G HN 1.857 nan 8.290 nan 0.000 0.581 110 Y N -2.433 117.661 120.300 -0.344 0.000 2.557 110 Y HA 0.344 4.899 4.550 0.009 0.000 0.247 110 Y C 1.581 177.333 175.900 -0.247 0.000 1.164 110 Y CA 0.119 58.031 58.100 -0.313 0.000 1.218 110 Y CB -0.103 38.293 38.460 -0.106 0.000 1.210 110 Y HN 0.456 nan 8.280 nan 0.000 0.529 111 T N -3.139 111.184 114.554 -0.385 0.000 3.091 111 T HA 0.306 4.662 4.350 0.011 0.000 0.277 111 T C 0.843 175.369 174.700 -0.289 0.000 0.996 111 T CA 0.354 62.296 62.100 -0.264 0.000 0.897 111 T CB -0.262 68.456 68.868 -0.251 0.000 1.109 111 T HN 0.327 nan 8.240 nan 0.000 0.534 112 S N 1.906 117.350 115.700 -0.428 0.000 3.325 112 S HA 0.289 4.765 4.470 0.011 0.000 0.174 112 S C 1.456 175.835 174.600 -0.369 0.000 0.791 112 S CA 0.107 58.097 58.200 -0.350 0.000 1.138 112 S CB -1.070 61.936 63.200 -0.323 0.000 0.696 112 S HN 0.343 nan 8.310 nan 0.000 0.698 113 F N 2.867 122.681 119.950 -0.226 0.000 2.333 113 F HA 0.182 4.718 4.527 0.015 0.000 0.300 113 F C 2.073 177.516 175.800 -0.595 0.000 1.083 113 F CA 0.514 58.346 58.000 -0.279 0.000 1.395 113 F CB -1.071 37.834 39.000 -0.158 0.000 1.056 113 F HN 0.391 nan 8.300 nan 0.000 0.529 114 I N -1.066 118.981 120.570 -0.872 0.000 3.111 114 I HA 0.068 4.244 4.170 0.011 0.000 0.272 114 I C 1.907 177.768 176.117 -0.428 0.000 1.268 114 I CA 0.930 61.760 61.300 -0.783 0.000 1.467 114 I CB -0.330 37.319 38.000 -0.585 0.000 1.087 114 I HN 0.088 nan 8.210 nan 0.000 0.467 115 R N 0.859 121.168 120.500 -0.318 0.000 2.373 115 R HA 0.264 4.610 4.340 0.011 0.000 0.221 115 R C 0.029 176.272 176.300 -0.095 0.000 0.893 115 R CA -0.019 55.984 56.100 -0.161 0.000 1.049 115 R CB 0.283 30.509 30.300 -0.123 0.000 1.119 115 R HN 0.337 nan 8.270 nan 0.000 0.535 116 N N 0.460 119.107 118.700 -0.088 0.000 2.572 116 N HA 0.000 4.746 4.740 0.011 0.000 0.287 116 N C -0.434 175.109 175.510 0.055 0.000 1.136 116 N CA -0.096 52.950 53.050 -0.007 0.000 0.900 116 N CB 1.361 39.844 38.487 -0.005 0.000 1.484 116 N HN -0.181 nan 8.380 nan 0.000 0.526 117 N N 1.732 120.495 118.700 0.105 0.000 2.133 117 N HA -0.201 4.546 4.740 0.011 0.000 0.193 117 N C 1.029 176.687 175.510 0.247 0.000 1.012 117 N CA 2.671 55.846 53.050 0.208 0.000 0.871 117 N CB 0.159 38.763 38.487 0.195 0.000 1.011 117 N HN 0.699 nan 8.380 nan 0.000 0.435 118 T N -3.890 110.772 114.554 0.179 0.000 3.228 118 T HA 0.231 4.588 4.350 0.011 0.000 0.278 118 T C 0.084 174.882 174.700 0.164 0.000 1.014 118 T CA -0.626 61.585 62.100 0.185 0.000 0.904 118 T CB -0.040 68.913 68.868 0.142 0.000 1.110 118 T HN 0.060 nan 8.240 nan 0.000 0.541 119 K N 1.807 122.296 120.400 0.148 0.000 2.253 119 K HA 0.331 4.657 4.320 0.011 0.000 0.277 119 K C -0.353 176.307 176.600 0.101 0.000 1.053 119 K CA -0.316 56.026 56.287 0.092 0.000 0.892 119 K CB 0.022 32.539 32.500 0.030 0.000 1.102 119 K HN 0.219 nan 8.250 nan 0.000 0.469 120 N N 1.976 120.649 118.700 -0.046 0.000 2.735 120 N HA -0.243 4.503 4.740 0.011 0.000 0.248 120 N C -1.126 174.391 175.510 0.012 0.000 1.083 120 N CA 0.988 53.865 53.050 -0.288 0.000 0.703 120 N CB -1.070 37.348 38.487 -0.116 0.000 1.005 120 N HN 0.579 nan 8.380 nan 0.000 0.550 121 I N -1.545 119.138 120.570 0.190 0.000 2.722 121 I HA 0.299 4.475 4.170 0.011 0.000 0.295 121 I C 1.026 177.344 176.117 0.335 0.000 1.161 121 I CA -0.955 60.501 61.300 0.261 0.000 1.032 121 I CB 1.544 39.670 38.000 0.209 0.000 1.244 121 I HN -0.181 nan 8.210 nan 0.000 0.421 122 V N 6.075 126.141 119.914 0.253 0.000 2.343 122 V HA -0.156 3.970 4.120 0.011 0.000 0.247 122 V C 0.018 176.041 176.094 -0.119 0.000 1.051 122 V CA 1.612 63.954 62.300 0.071 0.000 1.036 122 V CB -0.759 31.098 31.823 0.056 0.000 0.654 122 V HN 0.602 nan 8.190 nan 0.000 0.451 123 Y N -1.872 118.582 120.300 0.258 0.000 2.570 123 Y HA 0.513 5.069 4.550 0.011 0.000 0.345 123 Y C -2.418 173.659 175.900 0.294 0.000 1.014 123 Y CA -3.047 55.157 58.100 0.172 0.000 1.063 123 Y CB 1.198 39.648 38.460 -0.017 0.000 1.272 123 Y HN -0.068 nan 8.280 nan 0.000 0.477 124 P HA -0.068 nan 4.420 nan 0.000 0.265 124 P C 0.496 178.080 177.300 0.474 0.000 1.187 124 P CA 0.406 63.713 63.100 0.346 0.000 0.766 124 P CB 0.412 32.249 31.700 0.229 0.000 0.820 125 F N 3.726 123.873 119.950 0.330 0.000 2.161 125 F HA -0.241 4.295 4.527 0.014 0.000 0.300 125 F C 1.596 177.619 175.800 0.372 0.000 1.089 125 F CA 2.125 60.354 58.000 0.382 0.000 1.282 125 F CB -0.356 38.828 39.000 0.306 0.000 1.010 125 F HN 0.325 nan 8.300 nan 0.000 0.485 126 D N -0.543 120.066 120.400 0.348 0.000 2.378 126 D HA -0.161 4.485 4.640 0.011 0.000 0.227 126 D C 1.322 177.651 176.300 0.050 0.000 1.012 126 D CA 0.708 54.809 54.000 0.169 0.000 0.905 126 D CB -0.956 39.950 40.800 0.177 0.000 0.895 126 D HN 0.488 nan 8.370 nan 0.000 0.532 127 Q N -1.079 118.731 119.800 0.017 0.000 2.319 127 Q HA 0.097 4.444 4.340 0.011 0.000 0.202 127 Q C -0.486 175.309 176.000 -0.341 0.000 0.896 127 Q CA -0.020 55.674 55.803 -0.181 0.000 0.942 127 Q CB 0.264 28.833 28.738 -0.280 0.000 1.083 127 Q HN 0.357 nan 8.270 nan 0.000 0.510 128 Y N 0.461 120.635 120.300 -0.211 0.000 2.328 128 Y HA 0.130 4.688 4.550 0.013 0.000 0.337 128 Y C 0.894 176.619 175.900 -0.291 0.000 1.008 128 Y CA -0.989 56.919 58.100 -0.319 0.000 1.129 128 Y CB 0.793 38.953 38.460 -0.500 0.000 1.185 128 Y HN 0.053 nan 8.280 nan 0.000 0.476 129 I N -0.176 120.326 120.570 -0.112 0.000 3.956 129 I HA 0.598 4.775 4.170 0.011 0.000 0.333 129 I C 0.471 176.555 176.117 -0.055 0.000 1.302 129 I CA -0.485 60.779 61.300 -0.060 0.000 1.122 129 I CB -0.307 37.669 38.000 -0.039 0.000 1.013 129 I HN 0.354 nan 8.210 nan 0.000 0.405 130 A N 0.095 122.789 122.820 -0.211 0.000 2.566 130 A HA 0.713 5.039 4.320 0.011 0.000 0.297 130 A C -1.384 175.882 177.584 -0.531 0.000 1.059 130 A CA -0.477 51.423 52.037 -0.228 0.000 0.691 130 A CB 0.867 19.661 19.000 -0.343 0.000 1.282 130 A HN 0.298 nan 8.150 nan 0.000 0.401 131 H N 1.607 120.661 119.070 -0.026 0.000 2.991 131 H HA 0.300 4.863 4.556 0.012 0.000 0.304 131 H C -1.399 174.062 175.328 0.221 0.000 1.040 131 H CA -0.251 55.830 56.048 0.056 0.000 1.410 131 H CB 0.779 30.674 29.762 0.222 0.000 1.529 131 H HN 0.676 nan 8.280 nan 0.000 0.509 132 W N 3.030 124.406 121.300 0.128 0.000 2.516 132 W HA 0.376 5.042 4.660 0.009 0.000 0.343 132 W C 0.029 176.600 176.519 0.088 0.000 1.094 132 W CA -0.918 56.473 57.345 0.077 0.000 1.250 132 W CB 1.004 30.471 29.460 0.012 0.000 1.308 132 W HN 0.331 nan 8.180 nan 0.000 0.588 133 I N 3.919 124.668 120.570 0.298 0.000 2.362 133 I HA 0.287 4.464 4.170 0.011 0.000 0.289 133 I C -0.195 175.917 176.117 -0.007 0.000 0.994 133 I CA -1.223 60.170 61.300 0.155 0.000 1.158 133 I CB 0.952 39.030 38.000 0.130 0.000 1.315 133 I HN 0.207 nan 8.210 nan 0.000 0.451 134 I N 5.691 126.219 120.570 -0.069 0.000 2.291 134 I HA 0.323 4.500 4.170 0.011 0.000 0.290 134 I C 0.747 176.576 176.117 -0.481 0.000 1.050 134 I CA -0.128 61.012 61.300 -0.267 0.000 1.245 134 I CB 1.333 39.284 38.000 -0.083 0.000 1.405 134 I HN 0.618 nan 8.210 nan 0.000 0.478 135 G N 5.802 113.873 108.800 -1.214 0.000 2.372 135 G HA2 0.536 4.502 3.960 0.011 0.000 0.323 135 G HA3 0.536 4.502 3.960 0.011 0.000 0.323 135 G C -1.391 173.023 174.900 -0.810 0.000 1.152 135 G CA -0.218 44.155 45.100 -1.212 0.000 0.906 135 G HN 0.358 nan 8.290 nan 0.000 0.460 136 Y N 0.592 120.821 120.300 -0.118 0.000 2.409 136 Y HA 0.570 5.125 4.550 0.010 0.000 0.339 136 Y C 0.209 176.179 175.900 0.117 0.000 1.033 136 Y CA -0.634 57.404 58.100 -0.102 0.000 1.094 136 Y CB 2.723 40.978 38.460 -0.342 0.000 1.210 136 Y HN 0.416 nan 8.280 nan 0.000 0.456 137 V N 3.072 123.082 119.914 0.160 0.000 2.789 137 V HA 0.585 4.711 4.120 0.011 0.000 0.311 137 V C -1.305 174.850 176.094 0.102 0.000 1.073 137 V CA -1.280 61.077 62.300 0.095 0.000 0.921 137 V CB 1.524 33.349 31.823 0.004 0.000 1.009 137 V HN 0.678 nan 8.190 nan 0.000 0.426 138 Y N -0.169 120.178 120.300 0.077 0.000 2.597 138 Y HA 0.817 5.373 4.550 0.009 0.000 0.340 138 Y C -0.398 175.599 175.900 0.162 0.000 1.097 138 Y CA -1.075 57.088 58.100 0.105 0.000 1.037 138 Y CB 1.486 40.051 38.460 0.175 0.000 1.305 138 Y HN 0.447 nan 8.280 nan 0.000 0.463 139 T N 3.231 117.912 114.554 0.211 0.000 2.771 139 T HA 0.370 4.727 4.350 0.011 0.000 0.291 139 T C -0.006 174.878 174.700 0.306 0.000 0.954 139 T CA -0.621 61.567 62.100 0.146 0.000 1.045 139 T CB 0.419 69.360 68.868 0.122 0.000 0.917 139 T HN 0.597 nan 8.240 nan 0.000 0.484 140 R N 1.744 122.393 120.500 0.249 0.000 2.679 140 R HA 0.374 4.720 4.340 0.011 0.000 0.268 140 R C -0.906 175.509 176.300 0.191 0.000 1.044 140 R CA 0.074 56.343 56.100 0.282 0.000 1.105 140 R CB 0.323 30.714 30.300 0.152 0.000 0.989 140 R HN 0.374 nan 8.270 nan 0.000 0.447 141 V N 2.955 122.965 119.914 0.160 0.000 2.567 141 V HA 0.311 4.438 4.120 0.011 0.000 0.298 141 V C -0.393 175.731 176.094 0.049 0.000 1.047 141 V CA -1.079 61.272 62.300 0.084 0.000 0.880 141 V CB 1.687 33.544 31.823 0.056 0.000 1.009 141 V HN 1.008 nan 8.190 nan 0.000 0.429 142 A N 3.714 126.553 122.820 0.032 0.000 2.565 142 A HA 0.465 4.791 4.320 0.011 0.000 0.237 142 A C 0.878 178.466 177.584 0.007 0.000 1.053 142 A CA 0.557 52.604 52.037 0.017 0.000 0.755 142 A CB -0.049 18.959 19.000 0.013 0.000 0.980 142 A HN 1.082 nan 8.150 nan 0.000 0.506 143 T N 0.059 114.616 114.554 0.004 0.000 2.907 143 T HA 0.611 4.967 4.350 0.011 0.000 0.298 143 T C 0.518 175.219 174.700 0.002 0.000 1.017 143 T CA 0.106 62.206 62.100 -0.001 0.000 1.118 143 T CB 0.658 69.527 68.868 0.001 0.000 0.948 143 T HN 1.231 nan 8.240 nan 0.000 0.531 144 R N 0.577 121.078 120.500 0.002 0.000 2.607 144 R HA 0.785 5.131 4.340 0.011 0.000 0.261 144 R C 1.654 177.964 176.300 0.016 0.000 1.051 144 R CA -0.160 55.944 56.100 0.007 0.000 1.110 144 R CB -0.941 29.362 30.300 0.005 0.000 1.158 144 R HN 0.960 nan 8.270 nan 0.000 0.543 145 K N 0.403 120.812 120.400 0.016 0.000 2.211 145 K HA -0.097 4.230 4.320 0.011 0.000 0.203 145 K C 2.092 178.710 176.600 0.029 0.000 1.050 145 K CA 2.047 58.344 56.287 0.017 0.000 0.945 145 K CB -0.768 31.737 32.500 0.009 0.000 0.732 145 K HN 1.051 nan 8.250 nan 0.000 0.451 146 S N -0.101 115.625 115.700 0.044 0.000 2.595 146 S HA -0.013 4.463 4.470 0.011 0.000 0.235 146 S C 1.950 176.637 174.600 0.146 0.000 0.974 146 S CA 0.982 59.234 58.200 0.087 0.000 0.942 146 S CB -0.078 63.187 63.200 0.107 0.000 0.766 146 S HN 0.385 nan 8.310 nan 0.000 0.536 147 S N 0.963 116.716 115.700 0.089 0.000 2.527 147 S HA 0.265 4.741 4.470 0.011 0.000 0.222 147 S C 0.853 175.511 174.600 0.097 0.000 0.985 147 S CA 0.191 58.446 58.200 0.091 0.000 0.921 147 S CB -0.154 63.071 63.200 0.042 0.000 0.772 147 S HN 0.353 nan 8.310 nan 0.000 0.529 148 L N 1.732 122.995 121.223 0.067 0.000 2.728 148 L HA 0.352 4.698 4.340 0.011 0.000 0.235 148 L C 0.377 177.253 176.870 0.009 0.000 1.197 148 L CA 0.409 55.274 54.840 0.042 0.000 0.992 148 L CB -1.162 40.910 42.059 0.022 0.000 1.263 148 L HN 0.269 nan 8.230 nan 0.000 0.484 149 K N -1.040 119.359 120.400 -0.000 0.000 2.395 149 K HA 0.634 4.961 4.320 0.011 0.000 0.247 149 K C -0.110 176.383 176.600 -0.177 0.000 0.973 149 K CA -0.586 55.618 56.287 -0.138 0.000 0.828 149 K CB 1.862 34.213 32.500 -0.248 0.000 1.272 149 K HN -0.029 nan 8.250 nan 0.000 0.439 150 T N -0.921 113.454 114.554 -0.297 0.000 2.927 150 T HA 0.472 4.828 4.350 0.011 0.000 0.281 150 T C -0.598 173.852 174.700 -0.418 0.000 0.998 150 T CA -0.406 61.518 62.100 -0.294 0.000 1.019 150 T CB 0.351 68.949 68.868 -0.451 0.000 1.061 150 T HN 0.483 nan 8.240 nan 0.000 0.518 151 Y N 0.157 120.353 120.300 -0.174 0.000 2.665 151 Y HA 0.558 5.114 4.550 0.010 0.000 0.336 151 Y C 0.262 176.109 175.900 -0.088 0.000 1.085 151 Y CA -1.254 56.785 58.100 -0.103 0.000 1.096 151 Y CB 1.652 40.071 38.460 -0.069 0.000 1.301 151 Y HN 0.993 nan 8.280 nan 0.000 0.493 152 N N -0.204 118.564 118.700 0.114 0.000 2.471 152 N HA 0.249 4.995 4.740 0.011 0.000 0.288 152 N C 0.331 175.883 175.510 0.070 0.000 1.220 152 N CA -0.781 52.303 53.050 0.057 0.000 0.893 152 N CB 0.783 39.281 38.487 0.018 0.000 1.256 152 N HN 0.612 nan 8.380 nan 0.000 0.534 153 I N -2.160 118.437 120.570 0.046 0.000 3.241 153 I HA -0.008 4.169 4.170 0.011 0.000 0.280 153 I C -0.350 175.790 176.117 0.038 0.000 1.320 153 I CA 1.007 62.331 61.300 0.041 0.000 1.413 153 I CB -1.528 36.492 38.000 0.034 0.000 1.060 153 I HN 0.405 nan 8.210 nan 0.000 0.500 154 N N 1.709 120.433 118.700 0.041 0.000 2.373 154 N HA 0.011 4.757 4.740 0.011 0.000 0.181 154 N C 0.788 176.325 175.510 0.045 0.000 1.082 154 N CA 0.481 53.552 53.050 0.036 0.000 0.885 154 N CB 0.142 38.646 38.487 0.028 0.000 0.977 154 N HN 0.579 nan 8.380 nan 0.000 0.462 155 E N 0.046 120.288 120.200 0.071 0.000 2.558 155 E HA 0.194 4.551 4.350 0.011 0.000 0.205 155 E C 0.876 177.489 176.600 0.021 0.000 1.006 155 E CA -0.113 56.343 56.400 0.093 0.000 0.961 155 E CB 0.254 30.096 29.700 0.238 0.000 1.044 155 E HN 0.253 nan 8.360 nan 0.000 0.465 156 L N 0.662 121.884 121.223 -0.001 0.000 2.129 156 L HA -0.232 4.114 4.340 0.011 0.000 0.212 156 L C 1.468 178.295 176.870 -0.072 0.000 1.087 156 L CA 1.469 56.281 54.840 -0.047 0.000 0.757 156 L CB -0.470 41.586 42.059 -0.006 0.000 0.896 156 L HN 0.223 nan 8.230 nan 0.000 0.434 157 N N -0.434 118.242 118.700 -0.040 0.000 2.494 157 N HA -0.112 4.635 4.740 0.011 0.000 0.182 157 N C 1.019 176.490 175.510 -0.064 0.000 1.076 157 N CA 0.564 53.588 53.050 -0.044 0.000 0.908 157 N CB 0.208 38.683 38.487 -0.019 0.000 0.967 157 N HN 0.454 nan 8.380 nan 0.000 0.449 158 E N 0.322 120.477 120.200 -0.074 0.000 2.558 158 E HA 0.111 4.467 4.350 0.011 0.000 0.205 158 E C -0.247 176.243 176.600 -0.182 0.000 1.006 158 E CA -0.184 56.174 56.400 -0.070 0.000 0.961 158 E CB 0.217 29.928 29.700 0.019 0.000 1.044 158 E HN 0.311 nan 8.360 nan 0.000 0.465 159 I N 4.681 125.030 120.570 -0.369 0.000 2.416 159 I HA 0.121 4.297 4.170 0.011 0.000 0.288 159 I C -1.858 174.073 176.117 -0.310 0.000 1.051 159 I CA -2.017 58.900 61.300 -0.638 0.000 1.375 159 I CB 0.662 38.220 38.000 -0.737 0.000 1.407 159 I HN -0.115 nan 8.210 nan 0.000 0.516 160 P HA 0.120 nan 4.420 nan 0.000 0.271 160 P C -1.212 175.978 177.300 -0.184 0.000 1.216 160 P CA -0.326 62.682 63.100 -0.152 0.000 0.776 160 P CB 0.718 32.371 31.700 -0.078 0.000 0.881 161 K N 3.957 124.210 120.400 -0.245 0.000 2.206 161 K HA 0.334 4.661 4.320 0.011 0.000 0.264 161 K C -1.790 174.628 176.600 -0.304 0.000 0.967 161 K CA -1.789 54.275 56.287 -0.371 0.000 0.844 161 K CB 1.317 33.370 32.500 -0.744 0.000 1.099 161 K HN 0.330 nan 8.250 nan 0.000 0.441 162 P HA 0.014 nan 4.420 nan 0.000 0.243 162 P C -1.555 175.817 177.300 0.121 0.000 1.668 162 P CA 0.097 63.187 63.100 -0.017 0.000 0.898 162 P CB -0.305 31.402 31.700 0.011 0.000 1.637 163 Y N -1.672 118.644 120.300 0.026 0.000 2.750 163 Y HA 0.720 5.277 4.550 0.011 0.000 0.335 163 Y C -1.387 174.577 175.900 0.107 0.000 1.252 163 Y CA -1.685 56.489 58.100 0.123 0.000 1.064 163 Y CB 1.012 39.518 38.460 0.077 0.000 1.321 163 Y HN -0.060 nan 8.280 nan 0.000 0.451 164 K N -0.303 120.349 120.400 0.420 0.000 2.610 164 K HA 0.574 4.900 4.320 0.011 0.000 0.278 164 K C -0.116 176.644 176.600 0.268 0.000 0.964 164 K CA -0.829 55.610 56.287 0.253 0.000 0.859 164 K CB 1.511 34.067 32.500 0.093 0.000 1.434 164 K HN 1.996 nan 8.250 nan 0.000 0.410 165 G N 0.830 109.738 108.800 0.179 0.000 2.314 165 G HA2 -0.222 3.744 3.960 0.011 0.000 0.292 165 G HA3 -0.222 3.744 3.960 0.011 0.000 0.292 165 G C 0.015 174.962 174.900 0.078 0.000 1.059 165 G CA 0.148 45.307 45.100 0.097 0.000 0.982 165 G HN 1.240 nan 8.290 nan 0.000 0.505 166 V N -1.812 118.157 119.914 0.093 0.000 2.637 166 V HA 0.733 4.860 4.120 0.011 0.000 0.296 166 V C 0.345 176.375 176.094 -0.107 0.000 1.046 166 V CA -0.202 62.083 62.300 -0.024 0.000 1.066 166 V CB 1.084 32.766 31.823 -0.235 0.000 0.968 166 V HN 0.398 nan 8.190 nan 0.000 0.483 167 K N 4.352 124.649 120.400 -0.171 0.000 2.385 167 K HA 0.815 5.141 4.320 0.011 0.000 0.248 167 K C -1.430 175.046 176.600 -0.206 0.000 0.955 167 K CA -0.783 55.338 56.287 -0.276 0.000 0.816 167 K CB 2.499 34.547 32.500 -0.752 0.000 1.250 167 K HN 0.657 nan 8.250 nan 0.000 0.434 168 V N 3.420 123.262 119.914 -0.122 0.000 2.925 168 V HA 0.748 4.874 4.120 0.011 0.000 0.311 168 V C -1.892 174.229 176.094 0.045 0.000 1.104 168 V CA -0.592 61.512 62.300 -0.328 0.000 0.954 168 V CB 1.436 32.865 31.823 -0.657 0.000 1.022 168 V HN 0.727 nan 8.190 nan 0.000 0.427 169 F N 4.535 124.426 119.950 -0.098 0.000 2.643 169 F HA 0.839 5.371 4.527 0.009 0.000 0.314 169 F C -1.665 174.031 175.800 -0.174 0.000 1.096 169 F CA -1.328 56.618 58.000 -0.091 0.000 0.953 169 F CB 1.801 40.736 39.000 -0.109 0.000 1.345 169 F HN 0.594 nan 8.300 nan 0.000 0.468 170 L N 2.285 123.585 121.223 0.127 0.000 2.386 170 L HA 0.778 5.124 4.340 0.011 0.000 0.271 170 L C -1.489 175.424 176.870 0.072 0.000 0.993 170 L CA -0.450 54.384 54.840 -0.011 0.000 0.819 170 L CB 1.889 43.836 42.059 -0.187 0.000 1.294 170 L HN 0.938 nan 8.230 nan 0.000 0.414 171 Q N 2.421 122.266 119.800 0.076 0.000 2.479 171 Q HA 0.296 4.642 4.340 0.011 0.000 0.276 171 Q C -1.824 174.161 176.000 -0.024 0.000 0.989 171 Q CA -0.555 55.218 55.803 -0.050 0.000 0.864 171 Q CB 2.056 30.764 28.738 -0.049 0.000 1.444 171 Q HN 0.651 nan 8.270 nan 0.000 0.388 172 D N 2.248 122.579 120.400 -0.115 0.000 2.472 172 D HA -0.032 4.614 4.640 0.011 0.000 0.237 172 D C 0.573 176.819 176.300 -0.090 0.000 1.141 172 D CA 0.248 54.251 54.000 0.004 0.000 0.875 172 D CB 1.064 41.744 40.800 -0.200 0.000 1.192 172 D HN 0.558 nan 8.370 nan 0.000 0.450 173 K N 3.315 123.758 120.400 0.071 0.000 2.032 173 K HA -0.151 4.176 4.320 0.011 0.000 0.209 173 K C 2.210 178.624 176.600 -0.310 0.000 1.048 173 K CA 1.224 57.501 56.287 -0.016 0.000 0.927 173 K CB -0.156 32.410 32.500 0.110 0.000 0.712 173 K HN 0.716 nan 8.250 nan 0.000 0.441 174 W N 0.706 121.665 121.300 -0.569 0.000 2.392 174 W HA -0.119 4.547 4.660 0.009 0.000 0.279 174 W C 1.243 177.570 176.519 -0.320 0.000 1.225 174 W CA 0.479 57.225 57.345 -0.999 0.000 1.233 174 W CB -0.743 28.248 29.460 -0.781 0.000 1.122 174 W HN -0.126 nan 8.180 nan 0.000 0.561 175 V N 3.313 122.614 119.914 -1.021 0.000 2.427 175 V HA -0.293 3.834 4.120 0.011 0.000 0.248 175 V C 2.492 178.339 176.094 -0.411 0.000 1.051 175 V CA 2.368 64.091 62.300 -0.961 0.000 1.048 175 V CB -0.746 30.457 31.823 -1.033 0.000 0.666 175 V HN 0.359 nan 8.190 nan 0.000 0.456 176 I N -1.189 119.200 120.570 -0.301 0.000 3.793 176 I HA 0.444 4.621 4.170 0.011 0.000 0.315 176 I C 1.120 177.247 176.117 0.016 0.000 1.275 176 I CA -0.079 61.105 61.300 -0.193 0.000 1.214 176 I CB -0.331 37.609 38.000 -0.101 0.000 1.018 176 I HN 0.079 nan 8.210 nan 0.000 0.439 177 A N 1.775 124.667 122.820 0.121 0.000 2.498 177 A HA 0.581 4.908 4.320 0.011 0.000 0.239 177 A C 0.710 178.580 177.584 0.476 0.000 1.068 177 A CA 0.401 52.660 52.037 0.370 0.000 0.766 177 A CB -0.122 19.236 19.000 0.596 0.000 1.003 177 A HN 0.509 nan 8.150 nan 0.000 0.497 178 G N -0.258 108.809 108.800 0.444 0.000 2.702 178 G HA2 0.485 4.452 3.960 0.011 0.000 0.254 178 G HA3 0.485 4.452 3.960 0.011 0.000 0.254 178 G C -0.026 175.119 174.900 0.407 0.000 1.380 178 G CA 0.353 45.623 45.100 0.284 0.000 1.042 178 G HN 0.740 nan 8.290 nan 0.000 0.557 179 D N -1.577 118.897 120.400 0.124 0.000 2.503 179 D HA 0.116 4.762 4.640 0.011 0.000 0.218 179 D C 0.321 176.731 176.300 0.183 0.000 1.183 179 D CA -0.049 53.891 54.000 -0.099 0.000 0.827 179 D CB 0.035 40.532 40.800 -0.505 0.000 1.034 179 D HN 0.207 nan 8.370 nan 0.000 0.510 180 L N 1.002 122.424 121.223 0.331 0.000 2.346 180 L HA 0.697 5.043 4.340 0.011 0.000 0.276 180 L C 0.430 177.561 176.870 0.435 0.000 1.006 180 L CA -1.558 53.487 54.840 0.342 0.000 0.817 180 L CB 1.917 44.116 42.059 0.234 0.000 1.272 180 L HN -0.114 nan 8.230 nan 0.000 0.421 181 A N 1.756 124.842 122.820 0.443 0.000 2.587 181 A HA 0.226 4.553 4.320 0.011 0.000 0.235 181 A C 1.262 178.985 177.584 0.233 0.000 1.044 181 A CA 0.700 52.961 52.037 0.373 0.000 0.754 181 A CB 0.115 19.385 19.000 0.450 0.000 0.968 181 A HN 1.020 nan 8.150 nan 0.000 0.509 182 G N 0.560 109.451 108.800 0.151 0.000 2.603 182 G HA2 0.348 4.314 3.960 0.011 0.000 0.214 182 G HA3 0.348 4.314 3.960 0.011 0.000 0.214 182 G C 0.566 175.528 174.900 0.104 0.000 1.140 182 G CA 1.064 46.230 45.100 0.109 0.000 0.800 182 G HN 1.729 nan 8.290 nan 0.000 0.533 183 S N -2.396 113.378 115.700 0.123 0.000 2.565 183 S HA 0.637 5.113 4.470 0.011 0.000 0.269 183 S C 0.611 175.290 174.600 0.132 0.000 1.153 183 S CA 0.150 58.410 58.200 0.100 0.000 0.835 183 S CB 1.415 64.651 63.200 0.060 0.000 1.122 183 S HN 0.304 nan 8.310 nan 0.000 0.462 184 G N 1.862 110.724 108.800 0.104 0.000 2.610 184 G HA2 0.023 3.990 3.960 0.011 0.000 0.215 184 G HA3 0.023 3.990 3.960 0.011 0.000 0.215 184 G C 1.116 176.056 174.900 0.066 0.000 1.243 184 G CA 0.626 45.792 45.100 0.110 0.000 0.847 184 G HN 0.836 nan 8.290 nan 0.000 0.560 185 N N 1.278 119.999 118.700 0.036 0.000 2.272 185 N HA -0.105 4.642 4.740 0.011 0.000 0.185 185 N C 1.624 177.121 175.510 -0.023 0.000 1.014 185 N CA 2.082 55.137 53.050 0.009 0.000 0.870 185 N CB -1.090 37.402 38.487 0.007 0.000 0.975 185 N HN 0.386 nan 8.380 nan 0.000 0.433 186 T N -3.664 110.875 114.554 -0.025 0.000 3.186 186 T HA 0.105 4.461 4.350 0.011 0.000 0.257 186 T C 0.224 174.840 174.700 -0.140 0.000 1.029 186 T CA 0.025 62.084 62.100 -0.067 0.000 0.916 186 T CB -1.402 67.443 68.868 -0.038 0.000 1.041 186 T HN 0.376 nan 8.240 nan 0.000 0.562 187 T N 0.730 115.192 114.554 -0.154 0.000 3.078 187 T HA -0.248 4.108 4.350 0.011 0.000 0.442 187 T C -0.168 174.259 174.700 -0.455 0.000 0.774 187 T CA 0.403 62.277 62.100 -0.376 0.000 2.261 187 T CB -2.359 66.020 68.868 -0.814 0.000 1.629 187 T HN 0.704 nan 8.240 nan 0.000 0.552 188 N N 0.650 119.310 118.700 -0.067 0.000 2.487 188 N HA 0.473 5.220 4.740 0.011 0.000 0.292 188 N C 0.508 176.011 175.510 -0.012 0.000 1.108 188 N CA -0.946 52.072 53.050 -0.053 0.000 0.956 188 N CB 1.014 39.490 38.487 -0.019 0.000 1.176 188 N HN 0.449 nan 8.380 nan 0.000 0.484 189 I N 1.042 121.438 120.570 -0.290 0.000 2.588 189 I HA 0.068 4.244 4.170 0.011 0.000 0.283 189 I C 1.226 177.144 176.117 -0.332 0.000 1.119 189 I CA -0.056 60.707 61.300 -0.895 0.000 1.419 189 I CB 0.571 38.005 38.000 -0.943 0.000 1.394 189 I HN 0.455 nan 8.210 nan 0.000 0.562 190 G N 4.097 112.798 108.800 -0.165 0.000 2.367 190 G HA2 0.446 4.412 3.960 0.011 0.000 0.314 190 G HA3 0.446 4.412 3.960 0.011 0.000 0.314 190 G C -0.091 174.920 174.900 0.186 0.000 1.130 190 G CA -0.441 44.719 45.100 0.100 0.000 0.864 190 G HN 0.696 nan 8.290 nan 0.000 0.486 191 S N 1.559 117.413 115.700 0.257 0.000 2.661 191 S HA 0.538 5.014 4.470 0.011 0.000 0.265 191 S C 0.908 175.679 174.600 0.285 0.000 1.225 191 S CA -0.708 57.688 58.200 0.327 0.000 0.986 191 S CB 0.548 64.076 63.200 0.546 0.000 1.008 191 S HN 0.931 nan 8.310 nan 0.000 0.565 192 I N -0.996 119.684 120.570 0.183 0.000 3.060 192 I HA 0.234 4.410 4.170 0.011 0.000 0.285 192 I C 0.410 176.677 176.117 0.250 0.000 1.190 192 I CA -0.407 60.941 61.300 0.080 0.000 1.363 192 I CB 0.184 38.082 38.000 -0.171 0.000 1.396 192 I HN 0.827 nan 8.210 nan 0.000 0.607 193 H N 3.386 122.488 119.070 0.053 0.000 2.673 193 H HA 0.707 5.272 4.556 0.014 0.000 0.293 193 H C -0.913 174.405 175.328 -0.016 0.000 1.065 193 H CA -0.527 55.565 56.048 0.073 0.000 1.236 193 H CB 0.804 30.582 29.762 0.027 0.000 1.389 193 H HN 0.914 nan 8.280 nan 0.000 0.481 194 A N 4.634 127.491 122.820 0.061 0.000 2.515 194 A HA 0.319 4.646 4.320 0.011 0.000 0.299 194 A C -1.349 176.245 177.584 0.016 0.000 1.179 194 A CA -0.875 51.060 52.037 -0.169 0.000 0.656 194 A CB 1.221 20.087 19.000 -0.224 0.000 1.306 194 A HN 0.762 nan 8.150 nan 0.000 0.459 195 H N -0.192 118.957 119.070 0.132 0.000 2.551 195 H HA 0.215 4.778 4.556 0.012 0.000 0.358 195 H C 0.870 176.390 175.328 0.319 0.000 1.151 195 H CA 0.579 56.736 56.048 0.182 0.000 1.374 195 H CB 0.530 30.348 29.762 0.093 0.000 1.473 195 H HN 0.776 nan 8.280 nan 0.000 0.574 196 Y N 3.374 123.866 120.300 0.321 0.000 2.062 196 Y HA -0.447 4.108 4.550 0.010 0.000 0.273 196 Y C 2.158 178.185 175.900 0.213 0.000 1.206 196 Y CA 2.769 61.023 58.100 0.257 0.000 1.125 196 Y CB -0.080 38.477 38.460 0.161 0.000 0.951 196 Y HN 0.616 nan 8.280 nan 0.000 0.501 197 K N -0.094 120.333 120.400 0.045 0.000 2.089 197 K HA -0.223 4.104 4.320 0.011 0.000 0.210 197 K C 1.531 178.019 176.600 -0.186 0.000 1.048 197 K CA 2.190 58.401 56.287 -0.126 0.000 0.926 197 K CB -0.963 31.534 32.500 -0.006 0.000 0.714 197 K HN 0.344 nan 8.250 nan 0.000 0.448 198 D N -0.136 120.197 120.400 -0.111 0.000 2.218 198 D HA -0.110 4.536 4.640 0.011 0.000 0.204 198 D C 1.663 177.696 176.300 -0.444 0.000 0.976 198 D CA 0.991 54.839 54.000 -0.254 0.000 0.853 198 D CB -0.230 40.408 40.800 -0.271 0.000 0.939 198 D HN 0.219 nan 8.370 nan 0.000 0.481 199 F N 0.690 120.342 119.950 -0.496 0.000 2.098 199 F HA -0.131 4.401 4.527 0.009 0.000 0.294 199 F C 2.584 177.876 175.800 -0.846 0.000 1.107 199 F CA 0.496 58.004 58.000 -0.820 0.000 1.234 199 F CB -0.765 37.443 39.000 -1.320 0.000 1.002 199 F HN -0.193 nan 8.300 nan 0.000 0.472 200 V N -0.043 119.509 119.914 -0.604 0.000 2.332 200 V HA -0.295 3.831 4.120 0.011 0.000 0.248 200 V C 1.939 177.839 176.094 -0.323 0.000 1.055 200 V CA 2.146 64.181 62.300 -0.441 0.000 1.038 200 V CB -0.674 30.888 31.823 -0.435 0.000 0.651 200 V HN 0.348 nan 8.190 nan 0.000 0.450 201 E N -0.358 119.659 120.200 -0.306 0.000 2.371 201 E HA 0.193 4.550 4.350 0.011 0.000 0.194 201 E C 1.534 177.982 176.600 -0.253 0.000 1.012 201 E CA 0.552 56.809 56.400 -0.238 0.000 0.860 201 E CB 0.160 29.746 29.700 -0.191 0.000 0.811 201 E HN 0.675 nan 8.360 nan 0.000 0.502 202 G N 1.626 110.231 108.800 -0.327 0.000 2.171 202 G HA2 -0.252 3.714 3.960 0.011 0.000 0.238 202 G HA3 -0.252 3.714 3.960 0.011 0.000 0.238 202 G C 0.008 174.728 174.900 -0.299 0.000 1.039 202 G CA 0.134 45.029 45.100 -0.342 0.000 0.759 202 G HN 0.034 nan 8.290 nan 0.000 0.501 203 K N 0.426 120.646 120.400 -0.300 0.000 2.307 203 K HA 0.560 4.886 4.320 0.011 0.000 0.240 203 K C 1.292 177.736 176.600 -0.260 0.000 1.214 203 K CA 0.255 56.401 56.287 -0.236 0.000 1.149 203 K CB 0.558 32.938 32.500 -0.201 0.000 1.668 203 K HN 0.993 nan 8.250 nan 0.000 0.314 204 G N 0.247 108.906 108.800 -0.234 0.000 2.574 204 G HA2 0.469 4.436 3.960 0.011 0.000 0.248 204 G HA3 0.469 4.436 3.960 0.011 0.000 0.248 204 G C 0.893 175.709 174.900 -0.139 0.000 1.422 204 G CA -0.385 44.595 45.100 -0.201 0.000 1.051 204 G HN 0.565 nan 8.290 nan 0.000 0.560 205 I N -3.997 116.490 120.570 -0.138 0.000 4.471 205 I HA 0.470 4.647 4.170 0.011 0.000 0.326 205 I C -0.187 175.795 176.117 -0.224 0.000 1.300 205 I CA -0.357 60.807 61.300 -0.227 0.000 1.237 205 I CB 0.308 38.079 38.000 -0.381 0.000 1.195 205 I HN 0.034 nan 8.210 nan 0.000 0.427 206 F N 3.334 123.355 119.950 0.117 0.000 2.429 206 F HA 0.206 4.738 4.527 0.008 0.000 0.348 206 F C 1.348 177.311 175.800 0.271 0.000 1.109 206 F CA 0.040 58.162 58.000 0.203 0.000 1.232 206 F CB 0.359 39.570 39.000 0.352 0.000 1.157 206 F HN -0.051 nan 8.300 nan 0.000 0.564 207 D N 0.072 120.703 120.400 0.384 0.000 2.277 207 D HA -0.013 4.633 4.640 0.011 0.000 0.208 207 D C 0.533 176.984 176.300 0.251 0.000 0.962 207 D CA 0.935 55.101 54.000 0.277 0.000 0.865 207 D CB 0.194 41.101 40.800 0.178 0.000 0.939 207 D HN 0.443 nan 8.370 nan 0.000 0.510 208 S N -1.727 114.063 115.700 0.150 0.000 2.643 208 S HA 0.231 4.708 4.470 0.011 0.000 0.270 208 S C 0.497 174.649 174.600 -0.746 0.000 1.166 208 S CA -0.853 57.107 58.200 -0.400 0.000 0.815 208 S CB 2.178 65.258 63.200 -0.200 0.000 1.139 208 S HN -0.102 nan 8.310 nan 0.000 0.472 209 E N 0.365 119.782 120.200 -1.305 0.000 2.152 209 E HA -0.168 4.188 4.350 0.011 0.000 0.192 209 E C 1.322 177.809 176.600 -0.188 0.000 0.983 209 E CA 1.244 57.092 56.400 -0.919 0.000 0.818 209 E CB -0.143 28.885 29.700 -1.120 0.000 0.758 209 E HN 0.696 nan 8.360 nan 0.000 0.467 210 D N 0.676 120.974 120.400 -0.170 0.000 2.097 210 D HA -0.240 4.406 4.640 0.011 0.000 0.195 210 D C 1.831 178.143 176.300 0.020 0.000 0.989 210 D CA 1.115 55.101 54.000 -0.024 0.000 0.827 210 D CB 0.017 40.810 40.800 -0.013 0.000 0.966 210 D HN 0.283 nan 8.370 nan 0.000 0.456 211 E N -0.783 119.442 120.200 0.042 0.000 2.072 211 E HA -0.178 4.179 4.350 0.011 0.000 0.191 211 E C 2.210 178.736 176.600 -0.123 0.000 0.985 211 E CA 0.564 57.045 56.400 0.135 0.000 0.801 211 E CB -0.320 29.566 29.700 0.310 0.000 0.750 211 E HN 0.317 nan 8.360 nan 0.000 0.452 212 F N 1.289 120.924 119.950 -0.526 0.000 2.069 212 F HA -0.205 4.328 4.527 0.010 0.000 0.298 212 F C 1.871 177.454 175.800 -0.361 0.000 1.113 212 F CA 1.446 58.768 58.000 -1.130 0.000 1.214 212 F CB -0.428 38.192 39.000 -0.634 0.000 0.978 212 F HN -0.017 nan 8.300 nan 0.000 0.474 213 L N 0.199 121.150 121.223 -0.454 0.000 2.056 213 L HA -0.205 4.141 4.340 0.011 0.000 0.207 213 L C 2.245 178.998 176.870 -0.195 0.000 1.078 213 L CA 1.904 56.523 54.840 -0.368 0.000 0.749 213 L CB -0.799 41.254 42.059 -0.011 0.000 0.901 213 L HN 0.208 nan 8.230 nan 0.000 0.433 214 D N -1.107 119.250 120.400 -0.072 0.000 2.178 214 D HA -0.276 4.370 4.640 0.011 0.000 0.201 214 D C 2.006 178.311 176.300 0.007 0.000 0.980 214 D CA 1.127 55.165 54.000 0.063 0.000 0.842 214 D CB 0.001 40.934 40.800 0.220 0.000 0.948 214 D HN 0.321 nan 8.370 nan 0.000 0.472 215 Y N -0.971 119.086 120.300 -0.405 0.000 2.220 215 Y HA -0.051 4.504 4.550 0.009 0.000 0.291 215 Y C 1.508 177.159 175.900 -0.415 0.000 1.129 215 Y CA 1.438 59.164 58.100 -0.623 0.000 1.161 215 Y CB -0.440 37.494 38.460 -0.876 0.000 0.997 215 Y HN 0.046 nan 8.280 nan 0.000 0.522 216 W N 0.237 121.425 121.300 -0.187 0.000 2.678 216 W HA 0.087 4.748 4.660 0.002 0.000 0.256 216 W C 2.256 178.648 176.519 -0.213 0.000 1.280 216 W CA 0.372 57.550 57.345 -0.279 0.000 1.345 216 W CB 0.061 29.263 29.460 -0.430 0.000 1.118 216 W HN -0.138 nan 8.180 nan 0.000 0.629 217 R N -0.236 120.266 120.500 0.003 0.000 2.161 217 R HA 0.026 4.373 4.340 0.011 0.000 0.213 217 R C 1.195 177.505 176.300 0.016 0.000 1.055 217 R CA 0.738 56.843 56.100 0.009 0.000 0.996 217 R CB -0.156 30.140 30.300 -0.006 0.000 0.901 217 R HN 0.133 nan 8.270 nan 0.000 0.456 218 N N -0.350 118.343 118.700 -0.011 0.000 2.214 218 N HA -0.031 4.715 4.740 0.011 0.000 0.214 218 N C -0.878 174.425 175.510 -0.345 0.000 1.132 218 N CA -0.062 52.946 53.050 -0.070 0.000 0.856 218 N CB 0.617 39.141 38.487 0.062 0.000 1.020 218 N HN 0.091 nan 8.380 nan 0.000 0.509 219 Y N 2.608 122.592 120.300 -0.528 0.000 2.442 219 Y HA 0.016 4.567 4.550 0.001 0.000 0.330 219 Y C 0.488 176.079 175.900 -0.515 0.000 1.129 219 Y CA 0.072 57.685 58.100 -0.810 0.000 1.365 219 Y CB 0.484 38.409 38.460 -0.891 0.000 1.233 219 Y HN -0.077 nan 8.280 nan 0.000 0.529 220 E N 5.683 125.366 120.200 -0.861 0.000 2.313 220 E HA 0.138 4.494 4.350 0.011 0.000 0.272 220 E C 0.678 177.054 176.600 -0.373 0.000 1.038 220 E CA -0.312 55.791 56.400 -0.495 0.000 0.863 220 E CB 1.150 30.547 29.700 -0.505 0.000 1.060 220 E HN 0.818 nan 8.360 nan 0.000 0.402 221 R N 0.283 120.754 120.500 -0.048 0.000 2.148 221 R HA -0.041 4.306 4.340 0.011 0.000 0.227 221 R C 1.014 177.345 176.300 0.050 0.000 1.103 221 R CA 1.085 57.264 56.100 0.130 0.000 0.983 221 R CB -0.068 30.307 30.300 0.126 0.000 0.874 221 R HN 0.549 nan 8.270 nan 0.000 0.451 222 T N -4.548 109.965 114.554 -0.068 0.000 2.916 222 T HA 0.274 4.630 4.350 0.011 0.000 0.292 222 T C 0.769 175.397 174.700 -0.120 0.000 1.055 222 T CA -0.876 61.190 62.100 -0.057 0.000 1.009 222 T CB 2.090 70.931 68.868 -0.045 0.000 1.118 222 T HN -0.220 nan 8.240 nan 0.000 0.497 223 S N 0.160 115.814 115.700 -0.077 0.000 2.365 223 S HA -0.193 4.283 4.470 0.011 0.000 0.225 223 S C 2.007 176.542 174.600 -0.108 0.000 1.039 223 S CA 1.999 60.145 58.200 -0.090 0.000 1.033 223 S CB -0.571 62.604 63.200 -0.041 0.000 0.887 223 S HN 0.869 nan 8.310 nan 0.000 0.447 224 Q N 0.811 120.561 119.800 -0.083 0.000 2.124 224 Q HA 0.039 4.386 4.340 0.011 0.000 0.202 224 Q C 1.916 177.850 176.000 -0.110 0.000 0.977 224 Q CA 1.468 57.223 55.803 -0.080 0.000 0.850 224 Q CB -0.396 28.308 28.738 -0.056 0.000 0.901 224 Q HN 0.534 nan 8.270 nan 0.000 0.429 225 L N -0.370 120.771 121.223 -0.137 0.000 2.109 225 L HA -0.075 4.271 4.340 0.011 0.000 0.207 225 L C 2.395 179.110 176.870 -0.258 0.000 1.086 225 L CA 1.161 55.898 54.840 -0.172 0.000 0.760 225 L CB -0.209 41.748 42.059 -0.171 0.000 0.910 225 L HN 0.221 nan 8.230 nan 0.000 0.437 226 R N -0.386 119.914 120.500 -0.333 0.000 2.189 226 R HA -0.093 4.254 4.340 0.011 0.000 0.218 226 R C 1.671 177.778 176.300 -0.322 0.000 1.074 226 R CA 0.812 56.629 56.100 -0.471 0.000 0.991 226 R CB -0.367 29.568 30.300 -0.609 0.000 0.883 226 R HN 0.458 nan 8.270 nan 0.000 0.457 227 N N 0.553 119.131 118.700 -0.204 0.000 2.443 227 N HA -0.117 4.629 4.740 0.011 0.000 0.184 227 N C 0.620 176.074 175.510 -0.093 0.000 1.037 227 N CA 0.791 53.766 53.050 -0.124 0.000 0.896 227 N CB 0.188 38.624 38.487 -0.085 0.000 0.959 227 N HN 0.211 nan 8.380 nan 0.000 0.442 228 D N -0.837 119.495 120.400 -0.113 0.000 2.379 228 D HA 0.030 4.677 4.640 0.011 0.000 0.208 228 D C 1.162 177.422 176.300 -0.067 0.000 1.065 228 D CA 0.429 54.391 54.000 -0.063 0.000 0.848 228 D CB 0.702 41.471 40.800 -0.053 0.000 0.949 228 D HN 0.233 nan 8.370 nan 0.000 0.509 229 K N -0.190 120.098 120.400 -0.186 0.000 2.557 229 K HA 0.096 4.422 4.320 0.011 0.000 0.246 229 K C -0.839 175.615 176.600 -0.244 0.000 1.206 229 K CA 0.102 56.197 56.287 -0.319 0.000 0.820 229 K CB 1.127 33.252 32.500 -0.626 0.000 1.588 229 K HN -0.012 nan 8.250 nan 0.000 0.409 230 Y N -1.097 118.969 120.300 -0.389 0.000 2.465 230 Y HA 0.406 4.965 4.550 0.015 0.000 0.323 230 Y C -0.895 174.839 175.900 -0.277 0.000 1.191 230 Y CA -1.144 56.795 58.100 -0.268 0.000 1.082 230 Y CB 0.395 38.719 38.460 -0.228 0.000 1.334 230 Y HN 0.030 nan 8.280 nan 0.000 0.449 231 N N 1.731 120.435 118.700 0.007 0.000 2.220 231 N HA 0.118 4.864 4.740 0.011 0.000 0.195 231 N C -0.893 174.739 175.510 0.203 0.000 1.123 231 N CA 0.303 53.351 53.050 -0.004 0.000 0.874 231 N CB 0.287 38.766 38.487 -0.014 0.000 0.995 231 N HN 0.864 nan 8.380 nan 0.000 0.498 232 N N -1.553 117.325 118.700 0.296 0.000 2.972 232 N HA 0.198 4.944 4.740 0.011 0.000 0.262 232 N C 0.332 176.054 175.510 0.352 0.000 1.478 232 N CA -0.764 52.461 53.050 0.292 0.000 0.841 232 N CB 0.608 39.176 38.487 0.136 0.000 1.512 232 N HN -0.223 nan 8.380 nan 0.000 0.548 233 I N 0.180 120.810 120.570 0.099 0.000 2.226 233 I HA -0.141 4.036 4.170 0.011 0.000 0.245 233 I C 1.529 177.728 176.117 0.137 0.000 1.100 233 I CA 1.739 63.037 61.300 -0.003 0.000 1.374 233 I CB -0.636 37.191 38.000 -0.289 0.000 1.057 233 I HN 0.632 nan 8.210 nan 0.000 0.413 234 S N 0.361 116.111 115.700 0.083 0.000 2.348 234 S HA -0.203 4.274 4.470 0.011 0.000 0.221 234 S C 1.863 176.527 174.600 0.107 0.000 1.033 234 S CA 1.621 59.865 58.200 0.073 0.000 1.010 234 S CB -0.476 62.749 63.200 0.043 0.000 0.891 234 S HN 0.551 nan 8.310 nan 0.000 0.442 235 E N -0.059 120.224 120.200 0.139 0.000 2.118 235 E HA -0.218 4.138 4.350 0.011 0.000 0.195 235 E C 1.896 178.599 176.600 0.171 0.000 0.992 235 E CA 1.419 57.915 56.400 0.160 0.000 0.804 235 E CB -0.282 29.527 29.700 0.182 0.000 0.741 235 E HN 0.689 nan 8.360 nan 0.000 0.458 236 Y N 1.598 121.890 120.300 -0.014 0.000 2.181 236 Y HA -0.172 4.385 4.550 0.011 0.000 0.288 236 Y C 2.142 178.063 175.900 0.035 0.000 1.146 236 Y CA 1.548 59.468 58.100 -0.299 0.000 1.164 236 Y CB -0.010 38.132 38.460 -0.531 0.000 0.982 236 Y HN -0.184 nan 8.280 nan 0.000 0.515 237 R N -0.050 120.427 120.500 -0.039 0.000 2.115 237 R HA -0.162 4.184 4.340 0.011 0.000 0.230 237 R C 2.045 178.329 176.300 -0.028 0.000 1.111 237 R CA 1.419 57.469 56.100 -0.083 0.000 0.976 237 R CB -0.411 29.914 30.300 0.043 0.000 0.870 237 R HN 0.371 nan 8.270 nan 0.000 0.445 238 N N 0.002 118.728 118.700 0.043 0.000 2.171 238 N HA -0.192 4.554 4.740 0.011 0.000 0.184 238 N C 1.344 176.946 175.510 0.154 0.000 1.021 238 N CA 1.009 54.123 53.050 0.108 0.000 0.854 238 N CB -0.194 38.357 38.487 0.106 0.000 0.994 238 N HN 0.242 nan 8.380 nan 0.000 0.426 239 W N 1.119 122.372 121.300 -0.079 0.000 2.335 239 W HA -0.099 4.571 4.660 0.017 0.000 0.311 239 W C 1.730 178.156 176.519 -0.155 0.000 1.213 239 W CA 1.197 58.488 57.345 -0.090 0.000 1.274 239 W CB -0.334 29.072 29.460 -0.091 0.000 1.148 239 W HN 0.034 nan 8.180 nan 0.000 0.498 240 I N -0.149 120.309 120.570 -0.185 0.000 2.179 240 I HA -0.309 3.868 4.170 0.011 0.000 0.242 240 I C 2.291 178.266 176.117 -0.237 0.000 1.088 240 I CA 1.771 62.850 61.300 -0.369 0.000 1.357 240 I CB -1.825 35.954 38.000 -0.369 0.000 1.051 240 I HN 0.112 nan 8.210 nan 0.000 0.409 241 Y N 3.121 123.293 120.300 -0.213 0.000 2.128 241 Y HA -0.247 4.309 4.550 0.010 0.000 0.284 241 Y C 2.452 178.258 175.900 -0.157 0.000 1.154 241 Y CA 1.774 59.785 58.100 -0.148 0.000 1.149 241 Y CB -0.336 38.069 38.460 -0.091 0.000 0.976 241 Y HN 0.220 nan 8.280 nan 0.000 0.505 242 R N 0.363 120.723 120.500 -0.233 0.000 2.541 242 R HA 0.264 4.611 4.340 0.011 0.000 0.245 242 R C 0.814 176.911 176.300 -0.339 0.000 1.154 242 R CA 0.664 56.568 56.100 -0.327 0.000 1.179 242 R CB -0.896 29.329 30.300 -0.125 0.000 1.189 242 R HN 0.448 nan 8.270 nan 0.000 0.526 243 G N 1.796 110.358 108.800 -0.396 0.000 2.171 243 G HA2 -0.340 3.626 3.960 0.011 0.000 0.238 243 G HA3 -0.340 3.626 3.960 0.011 0.000 0.238 243 G C -0.204 174.380 174.900 -0.528 0.000 1.039 243 G CA -0.120 44.747 45.100 -0.388 0.000 0.759 243 G HN 0.564 nan 8.290 nan 0.000 0.501 244 R N -1.567 118.388 120.500 -0.909 0.000 3.152 244 R HA -0.212 4.134 4.340 0.011 0.000 0.252 244 R C 0.645 176.361 176.300 -0.974 0.000 0.930 244 R CA 1.842 56.946 56.100 -1.661 0.000 0.642 244 R CB -1.739 27.858 30.300 -1.170 0.000 1.205 244 R HN 1.197 nan 8.270 nan 0.000 0.452 245 K N 0.000 119.944 120.400 -0.760 0.000 2.780 245 K HA 0.000 4.326 4.320 0.011 0.000 0.191 245 K CA 0.000 56.262 56.287 -0.041 0.000 0.838 245 K CB 0.000 32.461 32.500 -0.065 0.000 1.064 245 K HN 0.000 nan 8.250 nan 0.000 0.543