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 1y6z_1_A DATA FIRST_RESID 3 DATA SEQUENCE PIWKQDEKSL TENDYYSFYK NTFKAYDDPL AYVHFNVEGQ ISFNSILYIP DATA SEQUENCE GSLPWELSKN MFXXXXRGIR LYVKRVFIND KFSESIPRWL TFLRGIVDSE DATA SEQUENCE NXXXXXXXXX XXXSKMLSII NKRIVLKSIS MMKGLKETGG DKWTKFLNTF DATA SEQUENCE GKYLKIGVVE DKENQEEIAS LVEFYSINSG DKKTDLDSYI ENMKEDQKCI DATA SEQUENCE YYISGENKKT AQNSPSLEKL KALNYDVLFS LEPIDEFCLS SLTVNKYKGY DATA SEQUENCE EVLDVNKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 176.741 177.300 -0.931 0.000 1.155 3 P CA 0.000 62.510 63.100 -0.984 0.000 0.800 3 P CB 0.000 31.391 31.700 -0.514 0.000 0.726 4 I N 0.856 120.878 120.570 -0.914 0.000 2.091 4 I HA -0.249 5.225 4.170 2.175 0.000 0.240 4 I C 2.341 178.181 176.117 -0.461 0.000 1.046 4 I CA 2.390 63.318 61.300 -0.620 0.000 1.306 4 I CB -1.080 36.501 38.000 -0.699 0.000 1.018 4 I HN 0.390 nan 8.210 nan 0.000 0.404 5 W N 0.641 121.691 121.300 -0.416 0.000 2.721 5 W HA 0.038 6.005 4.660 2.179 0.000 0.245 5 W C 1.915 178.405 176.519 -0.049 0.000 1.276 5 W CA 0.265 57.414 57.345 -0.326 0.000 1.342 5 W CB -0.746 28.492 29.460 -0.370 0.000 1.135 5 W HN -0.133 nan 8.180 nan 0.000 0.654 6 K N 0.359 120.550 120.400 -0.349 0.000 2.243 6 K HA -0.012 5.613 4.320 2.175 0.000 0.201 6 K C 1.505 178.069 176.600 -0.060 0.000 1.051 6 K CA 0.585 56.783 56.287 -0.148 0.000 0.970 6 K CB -0.280 32.056 32.500 -0.272 0.000 0.755 6 K HN -0.021 nan 8.250 nan 0.000 0.465 7 Q N 1.295 121.043 119.800 -0.087 0.000 2.524 7 Q HA -0.049 5.596 4.340 2.175 0.000 0.246 7 Q C -0.323 175.690 176.000 0.020 0.000 1.063 7 Q CA 0.488 56.264 55.803 -0.045 0.000 0.945 7 Q CB 0.252 28.940 28.738 -0.083 0.000 1.292 7 Q HN 0.222 nan 8.270 nan 0.000 0.518 8 D N 1.055 121.447 120.400 -0.013 0.000 2.389 8 D HA -0.036 5.909 4.640 2.175 0.000 0.247 8 D C 0.031 176.330 176.300 -0.002 0.000 1.128 8 D CA 0.166 54.152 54.000 -0.022 0.000 0.884 8 D CB 0.695 41.481 40.800 -0.023 0.000 1.194 8 D HN 0.427 nan 8.370 nan 0.000 0.441 9 E N 1.179 121.347 120.200 -0.052 0.000 2.368 9 E HA 0.007 5.662 4.350 2.175 0.000 0.188 9 E C 0.354 176.979 176.600 0.041 0.000 1.061 9 E CA -0.137 56.265 56.400 0.004 0.000 0.933 9 E CB 0.023 29.611 29.700 -0.186 0.000 1.091 9 E HN 0.160 nan 8.360 nan 0.000 0.458 10 K N -0.449 119.965 120.400 0.023 0.000 2.413 10 K HA 0.177 5.801 4.320 2.175 0.000 0.204 10 K C 0.914 177.532 176.600 0.031 0.000 1.041 10 K CA 0.064 56.368 56.287 0.027 0.000 1.082 10 K CB 0.306 32.810 32.500 0.005 0.000 0.871 10 K HN 0.077 nan 8.250 nan 0.000 0.535 11 S N -0.565 115.155 115.700 0.033 0.000 2.728 11 S HA 0.352 6.126 4.470 2.175 0.000 0.257 11 S C 0.116 174.723 174.600 0.013 0.000 1.060 11 S CA -0.707 57.502 58.200 0.015 0.000 1.126 11 S CB -0.010 63.187 63.200 -0.006 0.000 1.099 11 S HN 0.110 nan 8.310 nan 0.000 0.617 12 L N 3.392 124.641 121.223 0.043 0.000 2.289 12 L HA 0.569 6.214 4.340 2.175 0.000 0.285 12 L C 0.551 177.491 176.870 0.117 0.000 1.049 12 L CA -0.342 54.498 54.840 -0.000 0.000 0.804 12 L CB 1.717 43.715 42.059 -0.101 0.000 1.195 12 L HN 0.291 nan 8.230 nan 0.000 0.428 13 T N -2.309 112.280 114.554 0.059 0.000 2.922 13 T HA 0.239 5.894 4.350 2.175 0.000 0.281 13 T C 0.781 175.607 174.700 0.210 0.000 1.005 13 T CA -0.625 61.559 62.100 0.140 0.000 0.982 13 T CB 1.503 70.409 68.868 0.064 0.000 1.158 13 T HN 0.741 nan 8.240 nan 0.000 0.566 14 E N 0.356 120.679 120.200 0.205 0.000 2.299 14 E HA -0.104 5.551 4.350 2.175 0.000 0.193 14 E C 1.283 177.884 176.600 0.002 0.000 0.998 14 E CA 0.451 56.975 56.400 0.207 0.000 0.851 14 E CB -0.301 29.468 29.700 0.115 0.000 0.795 14 E HN 0.462 nan 8.360 nan 0.000 0.492 15 N N 1.731 120.410 118.700 -0.035 0.000 2.205 15 N HA -0.146 5.898 4.740 2.175 0.000 0.186 15 N C 1.203 176.766 175.510 0.088 0.000 1.015 15 N CA 1.427 54.482 53.050 0.007 0.000 0.862 15 N CB -0.236 38.251 38.487 -0.000 0.000 0.986 15 N HN 0.293 nan 8.380 nan 0.000 0.429 16 D N -0.210 120.208 120.400 0.029 0.000 2.078 16 D HA -0.148 5.797 4.640 2.175 0.000 0.193 16 D C 1.896 178.218 176.300 0.037 0.000 0.990 16 D CA 1.156 55.127 54.000 -0.048 0.000 0.827 16 D CB -0.576 40.080 40.800 -0.240 0.000 0.975 16 D HN 0.380 nan 8.370 nan 0.000 0.451 17 Y N -0.007 120.397 120.300 0.173 0.000 2.165 17 Y HA -0.220 5.638 4.550 2.180 0.000 0.286 17 Y C 2.573 178.735 175.900 0.437 0.000 1.155 17 Y CA 1.111 59.350 58.100 0.231 0.000 1.164 17 Y CB -0.579 37.729 38.460 -0.254 0.000 0.978 17 Y HN 0.125 nan 8.280 nan 0.000 0.513 18 Y N -1.034 119.421 120.300 0.260 0.000 2.200 18 Y HA -0.269 5.587 4.550 2.178 0.000 0.290 18 Y C 2.692 178.738 175.900 0.243 0.000 1.137 18 Y CA 0.780 59.030 58.100 0.249 0.000 1.163 18 Y CB -0.310 38.265 38.460 0.192 0.000 0.988 18 Y HN 0.014 nan 8.280 nan 0.000 0.518 19 S N 0.310 116.218 115.700 0.347 0.000 2.356 19 S HA -0.210 5.564 4.470 2.175 0.000 0.223 19 S C 1.703 176.419 174.600 0.193 0.000 1.032 19 S CA 1.356 59.686 58.200 0.216 0.000 1.005 19 S CB -0.696 62.595 63.200 0.151 0.000 0.867 19 S HN 0.429 nan 8.310 nan 0.000 0.449 20 F N 1.527 121.554 119.950 0.128 0.000 2.065 20 F HA -0.226 5.603 4.527 2.171 0.000 0.298 20 F C 2.148 178.003 175.800 0.092 0.000 1.112 20 F CA 1.715 59.783 58.000 0.114 0.000 1.212 20 F CB -0.815 38.301 39.000 0.194 0.000 0.975 20 F HN 0.298 nan 8.300 nan 0.000 0.476 21 Y N 1.099 121.355 120.300 -0.074 0.000 2.145 21 Y HA -0.179 5.676 4.550 2.175 0.000 0.286 21 Y C 2.343 178.151 175.900 -0.153 0.000 1.145 21 Y CA 2.232 60.135 58.100 -0.329 0.000 1.148 21 Y CB -0.632 37.356 38.460 -0.788 0.000 0.981 21 Y HN 0.033 nan 8.280 nan 0.000 0.507 22 K N 0.206 120.551 120.400 -0.091 0.000 2.026 22 K HA -0.199 5.425 4.320 2.175 0.000 0.208 22 K C 1.610 178.104 176.600 -0.177 0.000 1.048 22 K CA 1.830 58.050 56.287 -0.112 0.000 0.929 22 K CB -0.371 32.210 32.500 0.135 0.000 0.713 22 K HN 0.569 nan 8.250 nan 0.000 0.439 23 N N -0.391 118.204 118.700 -0.175 0.000 2.416 23 N HA -0.066 5.979 4.740 2.175 0.000 0.177 23 N C 1.285 176.577 175.510 -0.364 0.000 1.036 23 N CA 1.173 54.104 53.050 -0.198 0.000 0.901 23 N CB -0.445 37.977 38.487 -0.109 0.000 0.976 23 N HN -0.053 nan 8.380 nan 0.000 0.444 24 T N -0.664 113.509 114.554 -0.635 0.000 2.896 24 T HA 0.121 5.776 4.350 2.175 0.000 0.263 24 T C 0.712 174.808 174.700 -1.006 0.000 1.050 24 T CA 0.844 62.370 62.100 -0.956 0.000 1.140 24 T CB -0.287 67.618 68.868 -1.605 0.000 0.877 24 T HN 0.232 nan 8.240 nan 0.000 0.457 25 F N 0.620 120.263 119.950 -0.512 0.000 2.695 25 F HA 0.413 6.253 4.527 2.189 0.000 0.303 25 F C 0.807 176.375 175.800 -0.387 0.000 1.091 25 F CA -0.457 57.266 58.000 -0.463 0.000 1.300 25 F CB 0.134 38.760 39.000 -0.623 0.000 1.071 25 F HN -0.239 nan 8.300 nan 0.000 0.578 26 K N 1.015 121.262 120.400 -0.256 0.000 3.239 26 K HA -0.159 5.466 4.320 2.175 0.000 0.270 26 K C -0.537 175.902 176.600 -0.268 0.000 1.049 26 K CA 0.650 56.814 56.287 -0.204 0.000 0.769 26 K CB -1.433 30.965 32.500 -0.170 0.000 1.305 26 K HN 0.296 nan 8.250 nan 0.000 0.469 27 A N 0.873 123.550 122.820 -0.239 0.000 2.359 27 A HA 0.634 6.258 4.320 2.175 0.000 0.303 27 A C -0.072 177.586 177.584 0.123 0.000 1.066 27 A CA -0.651 51.282 52.037 -0.174 0.000 0.730 27 A CB 0.663 19.459 19.000 -0.340 0.000 1.211 27 A HN 0.240 nan 8.150 nan 0.000 0.439 28 Y N 0.554 120.884 120.300 0.050 0.000 2.449 28 Y HA 0.098 5.953 4.550 2.175 0.000 0.254 28 Y C 0.604 176.582 175.900 0.130 0.000 1.140 28 Y CA -0.704 57.442 58.100 0.077 0.000 1.272 28 Y CB -0.418 38.074 38.460 0.053 0.000 1.114 28 Y HN 0.816 nan 8.280 nan 0.000 0.525 29 D N -0.313 120.267 120.400 0.300 0.000 2.389 29 D HA 0.052 5.996 4.640 2.175 0.000 0.247 29 D C -0.722 175.728 176.300 0.249 0.000 1.128 29 D CA -0.278 53.877 54.000 0.257 0.000 0.884 29 D CB 0.733 41.672 40.800 0.231 0.000 1.194 29 D HN -0.168 nan 8.370 nan 0.000 0.441 30 D N 2.124 122.626 120.400 0.170 0.000 2.390 30 D HA 0.165 6.110 4.640 2.175 0.000 0.249 30 D C -1.963 174.278 176.300 -0.098 0.000 1.144 30 D CA -1.422 52.606 54.000 0.047 0.000 0.880 30 D CB 0.670 41.607 40.800 0.229 0.000 1.182 30 D HN 0.310 nan 8.370 nan 0.000 0.451 31 P HA 0.031 nan 4.420 nan 0.000 0.272 31 P C 0.816 178.093 177.300 -0.038 0.000 1.223 31 P CA -0.232 62.678 63.100 -0.317 0.000 0.784 31 P CB 1.028 32.395 31.700 -0.554 0.000 0.923 32 L N 0.616 121.890 121.223 0.085 0.000 2.093 32 L HA 0.018 5.663 4.340 2.175 0.000 0.208 32 L C 1.308 178.254 176.870 0.125 0.000 1.085 32 L CA 1.586 56.519 54.840 0.155 0.000 0.755 32 L CB -0.447 41.755 42.059 0.239 0.000 0.904 32 L HN 0.499 nan 8.230 nan 0.000 0.435 33 A N -1.607 121.267 122.820 0.091 0.000 2.612 33 A HA 0.631 6.256 4.320 2.175 0.000 0.293 33 A C -1.794 175.833 177.584 0.071 0.000 1.075 33 A CA -0.469 51.590 52.037 0.037 0.000 0.680 33 A CB 1.195 20.166 19.000 -0.048 0.000 1.279 33 A HN 0.164 nan 8.150 nan 0.000 0.411 34 Y N -2.015 118.202 120.300 -0.137 0.000 2.638 34 Y HA 0.816 6.669 4.550 2.172 0.000 0.335 34 Y C -1.364 174.379 175.900 -0.261 0.000 1.155 34 Y CA -1.458 56.453 58.100 -0.315 0.000 1.046 34 Y CB 1.491 39.618 38.460 -0.554 0.000 1.303 34 Y HN 1.181 nan 8.280 nan 0.000 0.460 35 V N 1.910 121.739 119.914 -0.142 0.000 2.655 35 V HA 0.364 5.788 4.120 2.175 0.000 0.301 35 V C -1.832 174.339 176.094 0.129 0.000 1.082 35 V CA -0.342 61.919 62.300 -0.065 0.000 0.899 35 V CB 1.612 33.413 31.823 -0.037 0.000 1.014 35 V HN 1.081 nan 8.190 nan 0.000 0.429 36 H N 7.470 126.547 119.070 0.012 0.000 2.597 36 H HA 0.640 6.499 4.556 2.173 0.000 0.303 36 H C -1.092 174.344 175.328 0.180 0.000 1.057 36 H CA -0.754 55.344 56.048 0.085 0.000 1.261 36 H CB 0.954 30.779 29.762 0.105 0.000 1.397 36 H HN 0.664 nan 8.280 nan 0.000 0.461 37 F N 3.046 123.135 119.950 0.232 0.000 2.540 37 F HA 0.470 6.302 4.527 2.176 0.000 0.317 37 F C -1.501 174.312 175.800 0.022 0.000 1.104 37 F CA -1.248 56.784 58.000 0.053 0.000 0.913 37 F CB 1.206 40.197 39.000 -0.013 0.000 1.170 37 F HN 0.383 nan 8.300 nan 0.000 0.450 38 N N 2.458 121.141 118.700 -0.028 0.000 2.342 38 N HA 0.653 6.698 4.740 2.175 0.000 0.293 38 N C -1.423 173.961 175.510 -0.210 0.000 1.026 38 N CA -0.959 51.989 53.050 -0.170 0.000 0.857 38 N CB 2.493 40.930 38.487 -0.083 0.000 1.256 38 N HN 0.774 nan 8.380 nan 0.000 0.484 39 V N -1.266 118.383 119.914 -0.442 0.000 2.808 39 V HA 0.632 6.057 4.120 2.175 0.000 0.308 39 V C -0.256 175.675 176.094 -0.272 0.000 1.099 39 V CA -0.651 61.426 62.300 -0.371 0.000 0.920 39 V CB 1.929 33.520 31.823 -0.387 0.000 1.014 39 V HN 0.940 nan 8.190 nan 0.000 0.425 40 E N 3.492 123.631 120.200 -0.101 0.000 3.001 40 E HA 0.341 5.996 4.350 2.175 0.000 0.211 40 E C 1.057 177.644 176.600 -0.023 0.000 1.026 40 E CA 0.479 56.839 56.400 -0.067 0.000 1.614 40 E CB 1.321 30.990 29.700 -0.051 0.000 1.672 40 E HN 0.841 nan 8.360 nan 0.000 0.869 41 G N 1.088 109.888 108.800 0.000 0.000 2.477 41 G HA2 -0.065 5.199 3.960 2.175 0.000 0.197 41 G HA3 -0.065 5.199 3.960 2.175 0.000 0.197 41 G C 1.186 176.103 174.900 0.029 0.000 1.860 41 G CA 0.435 45.543 45.100 0.013 0.000 0.714 41 G HN 0.032 nan 8.290 nan 0.000 0.782 42 Q N 0.126 119.948 119.800 0.037 0.000 1.994 42 Q HA 0.022 5.667 4.340 2.175 0.000 0.198 42 Q C 0.886 176.924 176.000 0.064 0.000 0.976 42 Q CA 0.614 56.443 55.803 0.044 0.000 0.828 42 Q CB -0.371 28.391 28.738 0.041 0.000 0.894 42 Q HN 0.361 nan 8.270 nan 0.000 0.432 43 I N 1.159 121.780 120.570 0.085 0.000 2.441 43 I HA 0.177 5.652 4.170 2.175 0.000 0.287 43 I C -0.927 175.285 176.117 0.158 0.000 1.049 43 I CA 0.205 61.584 61.300 0.131 0.000 1.381 43 I CB 1.431 39.525 38.000 0.157 0.000 1.409 43 I HN 0.013 nan 8.210 nan 0.000 0.523 44 S N 7.954 123.770 115.700 0.194 0.000 2.707 44 S HA 0.794 6.568 4.470 2.175 0.000 0.303 44 S C -1.087 173.668 174.600 0.258 0.000 1.132 44 S CA -0.501 57.788 58.200 0.149 0.000 1.046 44 S CB 0.189 63.446 63.200 0.094 0.000 1.004 44 S HN 0.612 nan 8.310 nan 0.000 0.483 45 F N 2.531 122.488 119.950 0.012 0.000 2.703 45 F HA 0.608 6.437 4.527 2.170 0.000 0.308 45 F C -1.421 174.343 175.800 -0.060 0.000 1.126 45 F CA -0.993 56.991 58.000 -0.026 0.000 0.959 45 F CB 0.812 39.781 39.000 -0.052 0.000 1.297 45 F HN 0.353 nan 8.300 nan 0.000 0.441 46 N N 1.477 120.212 118.700 0.058 0.000 2.335 46 N HA 0.630 6.675 4.740 2.175 0.000 0.304 46 N C -1.656 173.777 175.510 -0.128 0.000 1.135 46 N CA -0.783 52.229 53.050 -0.064 0.000 0.817 46 N CB 2.079 40.667 38.487 0.168 0.000 1.294 46 N HN 0.698 nan 8.380 nan 0.000 0.497 47 S N 0.635 116.121 115.700 -0.357 0.000 2.541 47 S HA 0.633 6.407 4.470 2.175 0.000 0.271 47 S C -1.494 172.947 174.600 -0.265 0.000 1.133 47 S CA -0.656 57.307 58.200 -0.395 0.000 0.876 47 S CB 0.834 63.666 63.200 -0.614 0.000 1.105 47 S HN 0.405 nan 8.310 nan 0.000 0.470 48 I N 4.158 124.657 120.570 -0.119 0.000 2.466 48 I HA 0.486 5.961 4.170 2.175 0.000 0.289 48 I C -1.045 175.086 176.117 0.024 0.000 1.026 48 I CA -0.695 60.574 61.300 -0.052 0.000 1.078 48 I CB 1.772 39.768 38.000 -0.007 0.000 1.249 48 I HN 0.417 nan 8.210 nan 0.000 0.429 49 L N 6.344 127.544 121.223 -0.037 0.000 2.346 49 L HA 0.555 6.199 4.340 2.175 0.000 0.276 49 L C -1.369 175.393 176.870 -0.181 0.000 1.006 49 L CA -0.744 54.089 54.840 -0.010 0.000 0.817 49 L CB 1.744 43.848 42.059 0.075 0.000 1.272 49 L HN 0.438 nan 8.230 nan 0.000 0.421 50 Y N 2.592 122.868 120.300 -0.040 0.000 2.425 50 Y HA 0.516 6.368 4.550 2.169 0.000 0.344 50 Y C -0.035 175.767 175.900 -0.164 0.000 0.969 50 Y CA -0.656 57.381 58.100 -0.105 0.000 1.052 50 Y CB 2.180 40.503 38.460 -0.227 0.000 1.215 50 Y HN 0.343 nan 8.280 nan 0.000 0.451 51 I N 5.692 126.279 120.570 0.027 0.000 2.304 51 I HA 0.291 5.766 4.170 2.175 0.000 0.291 51 I C -2.394 173.730 176.117 0.012 0.000 1.018 51 I CA -2.113 59.198 61.300 0.018 0.000 1.260 51 I CB 0.993 39.061 38.000 0.112 0.000 1.390 51 I HN 0.281 nan 8.210 nan 0.000 0.475 52 P HA 0.019 nan 4.420 nan 0.000 0.270 52 P C 0.913 178.395 177.300 0.303 0.000 1.223 52 P CA 0.023 63.224 63.100 0.169 0.000 0.785 52 P CB 0.713 32.613 31.700 0.332 0.000 0.923 53 G N 0.090 109.029 108.800 0.232 0.000 2.623 53 G HA2 0.085 5.349 3.960 2.175 0.000 0.214 53 G HA3 0.085 5.349 3.960 2.175 0.000 0.214 53 G C -0.072 174.966 174.900 0.230 0.000 1.138 53 G CA 0.346 45.580 45.100 0.223 0.000 0.794 53 G HN 0.628 nan 8.290 nan 0.000 0.535 54 S N -1.390 114.463 115.700 0.255 0.000 2.588 54 S HA 0.514 6.289 4.470 2.175 0.000 0.269 54 S C -1.149 173.555 174.600 0.173 0.000 1.157 54 S CA -0.928 57.340 58.200 0.113 0.000 0.824 54 S CB 1.816 65.063 63.200 0.078 0.000 1.126 54 S HN 0.141 nan 8.310 nan 0.000 0.464 55 L N 2.276 123.467 121.223 -0.053 0.000 2.534 55 L HA 0.358 6.002 4.340 2.175 0.000 0.271 55 L C -2.400 174.548 176.870 0.131 0.000 1.178 55 L CA -0.899 53.949 54.840 0.014 0.000 0.907 55 L CB -0.522 41.452 42.059 -0.141 0.000 1.164 55 L HN 0.487 nan 8.230 nan 0.000 0.482 56 P HA -0.092 nan 4.420 nan 0.000 0.265 56 P C -0.145 177.226 177.300 0.119 0.000 1.193 56 P CA 0.127 63.323 63.100 0.161 0.000 0.765 56 P CB 0.285 32.074 31.700 0.147 0.000 0.823 57 W N 4.918 126.227 121.300 0.014 0.000 2.318 57 W HA -0.254 5.713 4.660 2.179 0.000 0.313 57 W C 1.735 178.259 176.519 0.009 0.000 1.221 57 W CA 2.076 59.420 57.345 -0.002 0.000 1.266 57 W CB -0.513 28.933 29.460 -0.023 0.000 1.150 57 W HN 0.547 nan 8.180 nan 0.000 0.496 58 E N -0.345 119.769 120.200 -0.143 0.000 2.273 58 E HA -0.249 5.406 4.350 2.175 0.000 0.198 58 E C 1.868 178.227 176.600 -0.402 0.000 1.002 58 E CA 1.738 57.905 56.400 -0.388 0.000 0.828 58 E CB -0.934 28.731 29.700 -0.058 0.000 0.747 58 E HN 0.411 nan 8.360 nan 0.000 0.491 59 L N 1.231 122.307 121.223 -0.245 0.000 2.554 59 L HA 0.085 5.729 4.340 2.175 0.000 0.225 59 L C 2.322 179.069 176.870 -0.205 0.000 1.104 59 L CA 0.569 55.323 54.840 -0.144 0.000 0.866 59 L CB -0.025 42.057 42.059 0.038 0.000 1.047 59 L HN 0.212 nan 8.230 nan 0.000 0.468 60 S N 0.629 116.138 115.700 -0.319 0.000 2.461 60 S HA -0.140 5.635 4.470 2.175 0.000 0.228 60 S C 1.727 176.154 174.600 -0.289 0.000 1.005 60 S CA 0.824 58.867 58.200 -0.262 0.000 0.942 60 S CB -0.065 63.013 63.200 -0.203 0.000 0.776 60 S HN 0.579 nan 8.310 nan 0.000 0.514 61 K N 0.534 120.686 120.400 -0.413 0.000 2.360 61 K HA 0.308 5.933 4.320 2.175 0.000 0.196 61 K C -0.194 176.283 176.600 -0.205 0.000 1.049 61 K CA -0.153 55.967 56.287 -0.278 0.000 1.049 61 K CB 0.010 32.387 32.500 -0.205 0.000 0.881 61 K HN 0.358 nan 8.250 nan 0.000 0.542 62 N N 1.766 120.338 118.700 -0.213 0.000 2.571 62 N HA 0.149 6.194 4.740 2.175 0.000 0.286 62 N C 0.232 175.653 175.510 -0.148 0.000 1.138 62 N CA -0.402 52.563 53.050 -0.142 0.000 0.859 62 N CB 1.579 40.006 38.487 -0.099 0.000 1.414 62 N HN 0.096 nan 8.380 nan 0.000 0.529 63 M N 0.035 119.506 119.600 -0.215 0.000 2.192 63 M HA -0.039 5.745 4.480 2.175 0.000 0.259 63 M C -0.729 175.293 176.300 -0.463 0.000 1.071 63 M CA 1.750 56.816 55.300 -0.390 0.000 1.082 63 M CB -0.318 31.864 32.600 -0.697 0.000 1.373 63 M HN 0.198 nan 8.290 nan 0.000 0.408 70 G N 2.536 111.392 108.800 0.092 0.000 3.581 70 G HA2 -0.337 4.928 3.960 2.175 0.000 0.336 70 G HA3 -0.337 4.928 3.960 2.175 0.000 0.336 70 G C 0.147 175.111 174.900 0.106 0.000 1.259 70 G CA 0.778 45.891 45.100 0.022 0.000 1.001 70 G HN 0.313 nan 8.290 nan 0.000 0.662 71 I N 1.826 122.495 120.570 0.165 0.000 2.378 71 I HA 0.430 5.904 4.170 2.175 0.000 0.291 71 I C 0.409 176.719 176.117 0.321 0.000 0.992 71 I CA -0.608 60.845 61.300 0.254 0.000 1.154 71 I CB 1.779 39.945 38.000 0.276 0.000 1.315 71 I HN 0.259 nan 8.210 nan 0.000 0.448 72 R N 5.082 125.781 120.500 0.333 0.000 2.221 72 R HA 0.410 6.055 4.340 2.175 0.000 0.327 72 R C -0.761 175.615 176.300 0.128 0.000 1.033 72 R CA -0.765 55.518 56.100 0.306 0.000 0.887 72 R CB 1.195 31.707 30.300 0.354 0.000 1.057 72 R HN 0.378 nan 8.270 nan 0.000 0.455 73 L N 4.194 125.386 121.223 -0.051 0.000 2.305 73 L HA 0.307 5.952 4.340 2.175 0.000 0.281 73 L C -1.301 175.414 176.870 -0.259 0.000 1.085 73 L CA -0.095 54.548 54.840 -0.329 0.000 0.813 73 L CB 0.358 42.099 42.059 -0.530 0.000 1.157 73 L HN 0.418 nan 8.230 nan 0.000 0.436 74 Y N 3.701 123.877 120.300 -0.208 0.000 2.377 74 Y HA 0.625 6.479 4.550 2.172 0.000 0.339 74 Y C -0.280 175.554 175.900 -0.110 0.000 1.011 74 Y CA -0.779 57.276 58.100 -0.074 0.000 1.093 74 Y CB 2.051 40.504 38.460 -0.011 0.000 1.201 74 Y HN 0.263 nan 8.280 nan 0.000 0.455 75 V N 4.188 124.138 119.914 0.061 0.000 2.409 75 V HA 0.296 5.721 4.120 2.175 0.000 0.291 75 V C -0.123 176.033 176.094 0.103 0.000 1.020 75 V CA -1.627 60.698 62.300 0.041 0.000 0.848 75 V CB 1.457 33.269 31.823 -0.018 0.000 0.990 75 V HN 0.757 nan 8.190 nan 0.000 0.430 76 K N 4.442 124.911 120.400 0.115 0.000 3.096 76 K HA -0.207 5.417 4.320 2.175 0.000 0.266 76 K C 0.918 177.621 176.600 0.171 0.000 1.043 76 K CA 0.648 57.007 56.287 0.121 0.000 0.758 76 K CB -0.695 31.854 32.500 0.080 0.000 1.260 76 K HN 0.812 nan 8.250 nan 0.000 0.481 77 R N -2.257 118.405 120.500 0.269 0.000 3.954 77 R HA -0.187 5.457 4.340 2.175 0.000 0.422 77 R C -0.313 176.255 176.300 0.446 0.000 1.091 77 R CA 1.182 57.499 56.100 0.362 0.000 1.168 77 R CB -1.753 28.674 30.300 0.212 0.000 1.752 77 R HN 0.179 nan 8.270 nan 0.000 0.547 78 V N 1.766 121.892 119.914 0.353 0.000 2.427 78 V HA 0.344 5.768 4.120 2.175 0.000 0.286 78 V C 0.028 176.212 176.094 0.150 0.000 1.034 78 V CA -0.726 61.733 62.300 0.266 0.000 0.893 78 V CB 1.201 33.096 31.823 0.121 0.000 0.982 78 V HN 0.139 nan 8.190 nan 0.000 0.452 79 F N 7.364 127.223 119.950 -0.152 0.000 2.541 79 F HA 0.248 6.078 4.527 2.172 0.000 0.378 79 F C 0.741 176.343 175.800 -0.330 0.000 1.068 79 F CA -0.219 57.414 58.000 -0.610 0.000 1.199 79 F CB 0.449 39.152 39.000 -0.494 0.000 1.091 79 F HN 0.363 nan 8.300 nan 0.000 0.555 80 I N 3.884 123.880 120.570 -0.956 0.000 2.731 80 I HA 0.062 5.537 4.170 2.175 0.000 0.235 80 I C 0.051 175.467 176.117 -1.168 0.000 1.064 80 I CA 0.655 61.489 61.300 -0.777 0.000 1.439 80 I CB -1.152 36.599 38.000 -0.415 0.000 1.255 80 I HN 0.638 nan 8.210 nan 0.000 0.446 81 N N 0.145 118.231 118.700 -1.023 0.000 2.396 81 N HA 0.189 6.234 4.740 2.175 0.000 0.275 81 N C -0.947 174.484 175.510 -0.132 0.000 1.218 81 N CA -0.660 51.999 53.050 -0.653 0.000 0.812 81 N CB 0.946 39.287 38.487 -0.244 0.000 1.592 81 N HN 0.035 nan 8.380 nan 0.000 0.480 82 D N -0.855 119.694 120.400 0.249 0.000 2.434 82 D HA 0.097 6.041 4.640 2.175 0.000 0.232 82 D C -0.244 176.178 176.300 0.203 0.000 1.166 82 D CA -0.066 54.132 54.000 0.329 0.000 0.830 82 D CB 0.029 41.026 40.800 0.328 0.000 0.960 82 D HN 0.597 nan 8.370 nan 0.000 0.497 83 K N -0.368 120.118 120.400 0.144 0.000 2.618 83 K HA 0.156 5.781 4.320 2.175 0.000 0.207 83 K C 0.130 176.803 176.600 0.122 0.000 1.058 83 K CA -0.431 55.920 56.287 0.106 0.000 1.086 83 K CB 0.050 32.583 32.500 0.055 0.000 0.827 83 K HN -0.010 nan 8.250 nan 0.000 0.481 84 F N 0.863 120.811 119.950 -0.004 0.000 2.558 84 F HA -0.033 5.799 4.527 2.175 0.000 0.298 84 F C 1.857 177.636 175.800 -0.036 0.000 1.119 84 F CA 0.863 58.846 58.000 -0.028 0.000 1.451 84 F CB 0.269 39.255 39.000 -0.025 0.000 1.091 84 F HN -0.024 nan 8.300 nan 0.000 0.563 85 S N 0.134 115.840 115.700 0.011 0.000 2.374 85 S HA -0.219 5.556 4.470 2.175 0.000 0.227 85 S C 1.901 176.408 174.600 -0.154 0.000 1.037 85 S CA 1.419 59.563 58.200 -0.093 0.000 1.024 85 S CB -0.341 62.839 63.200 -0.034 0.000 0.861 85 S HN 0.416 nan 8.310 nan 0.000 0.456 86 E N 0.579 120.717 120.200 -0.104 0.000 2.233 86 E HA -0.146 5.509 4.350 2.175 0.000 0.199 86 E C 1.978 178.461 176.600 -0.196 0.000 1.004 86 E CA 0.925 57.259 56.400 -0.110 0.000 0.819 86 E CB -0.258 29.406 29.700 -0.059 0.000 0.738 86 E HN 0.445 nan 8.360 nan 0.000 0.478 87 S N -0.504 114.978 115.700 -0.364 0.000 2.548 87 S HA 0.102 5.877 4.470 2.175 0.000 0.215 87 S C 0.803 175.137 174.600 -0.444 0.000 0.976 87 S CA -0.376 57.548 58.200 -0.460 0.000 0.908 87 S CB 0.301 63.054 63.200 -0.746 0.000 0.781 87 S HN 0.127 nan 8.310 nan 0.000 0.519 88 I N 1.790 122.115 120.570 -0.408 0.000 2.793 88 I HA 0.447 5.922 4.170 2.175 0.000 0.313 88 I C -2.331 173.660 176.117 -0.209 0.000 0.998 88 I CA -2.902 58.214 61.300 -0.307 0.000 1.140 88 I CB 1.569 39.375 38.000 -0.323 0.000 1.327 88 I HN -0.002 nan 8.210 nan 0.000 0.491 89 P HA 0.010 nan 4.420 nan 0.000 0.264 89 P C -0.395 176.840 177.300 -0.109 0.000 1.183 89 P CA 0.077 63.135 63.100 -0.071 0.000 0.763 89 P CB 0.313 32.039 31.700 0.043 0.000 0.807 90 R N 4.291 124.791 120.500 -0.001 0.000 2.189 90 R HA -0.080 5.565 4.340 2.175 0.000 0.223 90 R C 1.823 178.328 176.300 0.341 0.000 1.092 90 R CA 0.928 57.055 56.100 0.046 0.000 0.989 90 R CB -0.846 29.347 30.300 -0.179 0.000 0.876 90 R HN 0.608 nan 8.270 nan 0.000 0.457 91 W N 1.453 122.924 121.300 0.285 0.000 2.424 91 W HA -0.085 4.918 4.660 0.571 0.000 0.264 91 W C 0.401 177.135 176.519 0.359 0.000 1.229 91 W CA 0.351 57.991 57.345 0.491 0.000 1.208 91 W CB -0.356 29.335 29.460 0.386 0.000 1.127 91 W HN 0.075 nan 8.180 nan 0.000 0.588 92 L N 1.598 122.519 121.223 -0.503 0.000 2.685 92 L HA 0.030 5.675 4.340 2.175 0.000 0.233 92 L C 2.474 178.926 176.870 -0.696 0.000 1.173 92 L CA 0.450 54.749 54.840 -0.901 0.000 0.961 92 L CB -0.494 40.927 42.059 -1.064 0.000 1.217 92 L HN -0.076 nan 8.230 nan 0.000 0.478 93 T N 0.340 114.711 114.554 -0.306 0.000 2.977 93 T HA -0.179 5.476 4.350 2.175 0.000 0.271 93 T C 1.559 176.075 174.700 -0.306 0.000 1.105 93 T CA 1.282 63.261 62.100 -0.201 0.000 1.116 93 T CB -0.219 68.723 68.868 0.124 0.000 0.878 93 T HN 0.513 nan 8.240 nan 0.000 0.509 94 F N 0.213 119.844 119.950 -0.531 0.000 2.661 94 F HA 0.434 6.093 4.527 1.886 0.000 0.298 94 F C 0.469 176.039 175.800 -0.382 0.000 1.137 94 F CA -0.660 57.046 58.000 -0.490 0.000 1.454 94 F CB -0.745 37.836 39.000 -0.698 0.000 1.103 94 F HN 0.013 nan 8.300 nan 0.000 0.577 95 L N 2.217 122.954 121.223 -0.810 0.000 2.439 95 L HA 0.332 5.977 4.340 2.175 0.000 0.269 95 L C 0.258 176.941 176.870 -0.311 0.000 1.179 95 L CA -0.411 54.099 54.840 -0.550 0.000 0.828 95 L CB 0.418 42.147 42.059 -0.551 0.000 1.106 95 L HN 0.047 nan 8.230 nan 0.000 0.467 96 R N 1.373 121.718 120.500 -0.257 0.000 2.740 96 R HA 0.839 6.484 4.340 2.175 0.000 0.282 96 R C -0.211 175.909 176.300 -0.301 0.000 0.969 96 R CA -0.671 55.132 56.100 -0.494 0.000 0.918 96 R CB 1.841 31.608 30.300 -0.888 0.000 1.175 96 R HN 0.854 nan 8.270 nan 0.000 0.464 97 G N 1.112 109.810 108.800 -0.169 0.000 2.317 97 G HA2 0.359 5.624 3.960 2.175 0.000 0.293 97 G HA3 0.359 5.624 3.960 2.175 0.000 0.293 97 G C -1.736 173.430 174.900 0.443 0.000 1.287 97 G CA -0.650 44.647 45.100 0.329 0.000 0.850 97 G HN 0.275 nan 8.290 nan 0.000 0.515 98 I N -0.828 119.913 120.570 0.285 0.000 2.785 98 I HA 0.824 6.299 4.170 2.175 0.000 0.302 98 I C -0.229 175.809 176.117 -0.131 0.000 1.069 98 I CA -2.227 59.099 61.300 0.044 0.000 1.045 98 I CB 0.949 38.713 38.000 -0.394 0.000 1.236 98 I HN 0.390 nan 8.210 nan 0.000 0.429 99 V N 2.995 122.773 119.914 -0.226 0.000 2.577 99 V HA 0.427 5.852 4.120 2.175 0.000 0.303 99 V C -1.151 174.754 176.094 -0.314 0.000 1.042 99 V CA -0.329 61.795 62.300 -0.293 0.000 0.872 99 V CB 2.065 33.635 31.823 -0.422 0.000 0.998 99 V HN 0.817 nan 8.190 nan 0.000 0.423 100 D N 3.021 123.261 120.400 -0.266 0.000 2.461 100 D HA 0.355 6.299 4.640 2.175 0.000 0.240 100 D C -0.396 175.930 176.300 0.043 0.000 1.094 100 D CA 0.151 54.083 54.000 -0.112 0.000 0.868 100 D CB 1.790 42.505 40.800 -0.142 0.000 1.062 100 D HN 0.481 nan 8.370 nan 0.000 0.530 101 S N 2.653 118.356 115.700 0.005 0.000 2.525 101 S HA 0.169 5.944 4.470 2.175 0.000 0.290 101 S C 0.979 175.620 174.600 0.068 0.000 1.152 101 S CA -0.546 57.678 58.200 0.040 0.000 1.072 101 S CB 1.582 64.727 63.200 -0.091 0.000 1.027 101 S HN 0.496 nan 8.310 nan 0.000 0.500 102 E N 2.530 122.788 120.200 0.097 0.000 2.216 102 E HA -0.051 5.604 4.350 2.175 0.000 0.192 102 E C 0.180 176.811 176.600 0.052 0.000 0.988 102 E CA 0.747 57.193 56.400 0.076 0.000 0.834 102 E CB 0.070 29.818 29.700 0.081 0.000 0.772 102 E HN 0.819 nan 8.360 nan 0.000 0.479 117 K N 1.494 121.903 120.400 0.014 0.000 2.811 117 K HA 0.527 6.151 4.320 2.175 0.000 0.217 117 K C 0.203 176.818 176.600 0.025 0.000 1.115 117 K CA 0.106 56.405 56.287 0.019 0.000 1.179 117 K CB 0.167 32.679 32.500 0.020 0.000 0.994 117 K HN 0.553 nan 8.250 nan 0.000 0.464 118 M N -1.373 118.240 119.600 0.022 0.000 1.793 118 M HA 0.199 5.984 4.480 2.175 0.000 0.222 118 M C 0.957 177.261 176.300 0.006 0.000 1.202 118 M CA 0.283 55.595 55.300 0.020 0.000 0.959 118 M CB -0.006 32.606 32.600 0.019 0.000 1.726 118 M HN 0.170 nan 8.290 nan 0.000 0.618 119 L N 0.125 121.360 121.223 0.021 0.000 2.081 119 L HA -0.165 5.479 4.340 2.175 0.000 0.212 119 L C 2.017 178.891 176.870 0.005 0.000 1.080 119 L CA 2.432 57.296 54.840 0.039 0.000 0.754 119 L CB -0.712 41.370 42.059 0.040 0.000 0.893 119 L HN 0.522 nan 8.230 nan 0.000 0.433 120 S N 1.763 117.465 115.700 0.004 0.000 2.365 120 S HA -0.304 5.471 4.470 2.175 0.000 0.221 120 S C 1.985 176.597 174.600 0.021 0.000 1.037 120 S CA 1.650 59.855 58.200 0.007 0.000 1.060 120 S CB -1.317 61.892 63.200 0.015 0.000 0.974 120 S HN 0.712 nan 8.310 nan 0.000 0.427 121 I N -0.193 120.398 120.570 0.035 0.000 2.761 121 I HA 0.204 5.679 4.170 2.175 0.000 0.261 121 I C 2.097 178.261 176.117 0.079 0.000 1.198 121 I CA 0.723 62.062 61.300 0.066 0.000 1.482 121 I CB -0.370 37.682 38.000 0.085 0.000 1.100 121 I HN 0.283 nan 8.210 nan 0.000 0.445 122 I N 1.589 122.150 120.570 -0.016 0.000 2.179 122 I HA -0.282 5.192 4.170 2.175 0.000 0.242 122 I C 2.408 178.520 176.117 -0.008 0.000 1.088 122 I CA 1.955 63.140 61.300 -0.192 0.000 1.357 122 I CB -0.519 37.278 38.000 -0.338 0.000 1.051 122 I HN 0.443 nan 8.210 nan 0.000 0.409 123 N N 1.219 119.925 118.700 0.010 0.000 2.120 123 N HA -0.210 5.835 4.740 2.175 0.000 0.188 123 N C 1.754 177.288 175.510 0.041 0.000 1.024 123 N CA 1.641 54.696 53.050 0.009 0.000 0.852 123 N CB -0.031 38.429 38.487 -0.046 0.000 1.003 123 N HN 0.120 nan 8.380 nan 0.000 0.424 124 K N -0.140 120.293 120.400 0.056 0.000 2.097 124 K HA -0.023 5.602 4.320 2.175 0.000 0.206 124 K C 2.202 178.853 176.600 0.086 0.000 1.049 124 K CA 1.138 57.466 56.287 0.068 0.000 0.933 124 K CB -0.029 32.510 32.500 0.065 0.000 0.717 124 K HN 0.184 nan 8.250 nan 0.000 0.442 125 R N 0.359 120.946 120.500 0.145 0.000 2.066 125 R HA -0.038 5.607 4.340 2.175 0.000 0.232 125 R C 2.285 178.664 176.300 0.131 0.000 1.131 125 R CA 1.314 57.525 56.100 0.185 0.000 0.955 125 R CB -0.337 30.224 30.300 0.435 0.000 0.851 125 R HN 0.153 nan 8.270 nan 0.000 0.432 126 I N 0.274 120.986 120.570 0.237 0.000 2.163 126 I HA -0.317 5.157 4.170 2.175 0.000 0.243 126 I C 2.218 178.344 176.117 0.016 0.000 1.085 126 I CA 1.363 62.781 61.300 0.197 0.000 1.347 126 I CB -0.268 37.834 38.000 0.169 0.000 1.044 126 I HN 0.005 nan 8.210 nan 0.000 0.408 127 V N 0.864 120.781 119.914 0.004 0.000 2.295 127 V HA -0.308 5.116 4.120 2.175 0.000 0.246 127 V C 2.372 178.485 176.094 0.033 0.000 1.049 127 V CA 2.005 64.308 62.300 0.005 0.000 1.024 127 V CB -0.587 31.281 31.823 0.076 0.000 0.648 127 V HN 0.433 nan 8.190 nan 0.000 0.447 128 L N -0.223 121.007 121.223 0.012 0.000 2.013 128 L HA -0.211 5.433 4.340 2.175 0.000 0.212 128 L C 2.664 179.478 176.870 -0.094 0.000 1.073 128 L CA 1.920 56.746 54.840 -0.022 0.000 0.753 128 L CB -0.404 41.632 42.059 -0.040 0.000 0.890 128 L HN 0.169 nan 8.230 nan 0.000 0.432 129 K N -0.245 120.031 120.400 -0.208 0.000 2.097 129 K HA -0.060 5.565 4.320 2.175 0.000 0.205 129 K C 2.204 178.703 176.600 -0.167 0.000 1.050 129 K CA 1.463 57.560 56.287 -0.317 0.000 0.938 129 K CB -0.342 31.722 32.500 -0.728 0.000 0.718 129 K HN 0.394 nan 8.250 nan 0.000 0.442 130 S N 1.489 117.128 115.700 -0.102 0.000 2.356 130 S HA -0.056 5.719 4.470 2.175 0.000 0.223 130 S C 2.118 176.731 174.600 0.021 0.000 1.032 130 S CA 0.957 59.118 58.200 -0.065 0.000 1.005 130 S CB -0.207 62.911 63.200 -0.136 0.000 0.867 130 S HN 0.204 nan 8.310 nan 0.000 0.449 131 I N 1.037 121.657 120.570 0.084 0.000 2.226 131 I HA -0.164 5.311 4.170 2.175 0.000 0.245 131 I C 2.666 178.808 176.117 0.042 0.000 1.100 131 I CA 1.019 62.407 61.300 0.147 0.000 1.374 131 I CB -0.355 37.751 38.000 0.175 0.000 1.057 131 I HN 0.280 nan 8.210 nan 0.000 0.413 132 S N 0.544 116.231 115.700 -0.023 0.000 2.382 132 S HA -0.241 5.534 4.470 2.175 0.000 0.228 132 S C 2.116 176.663 174.600 -0.087 0.000 1.027 132 S CA 1.531 59.692 58.200 -0.066 0.000 0.991 132 S CB -0.248 62.892 63.200 -0.100 0.000 0.823 132 S HN 0.377 nan 8.310 nan 0.000 0.469 133 M N 0.453 119.999 119.600 -0.090 0.000 2.086 133 M HA -0.097 5.688 4.480 2.175 0.000 0.261 133 M C 2.068 178.299 176.300 -0.116 0.000 1.067 133 M CA 1.789 57.023 55.300 -0.110 0.000 1.116 133 M CB -0.241 32.295 32.600 -0.106 0.000 1.348 133 M HN 0.376 nan 8.290 nan 0.000 0.407 134 M N -0.135 119.416 119.600 -0.081 0.000 2.086 134 M HA -0.242 5.543 4.480 2.175 0.000 0.261 134 M C 2.114 178.316 176.300 -0.163 0.000 1.067 134 M CA 1.840 57.090 55.300 -0.083 0.000 1.116 134 M CB -0.571 32.090 32.600 0.101 0.000 1.348 134 M HN 0.192 nan 8.290 nan 0.000 0.407 135 K N 0.195 120.515 120.400 -0.134 0.000 2.103 135 K HA -0.137 5.488 4.320 2.175 0.000 0.207 135 K C 2.098 178.548 176.600 -0.251 0.000 1.048 135 K CA 1.456 57.618 56.287 -0.207 0.000 0.930 135 K CB -0.524 31.910 32.500 -0.111 0.000 0.716 135 K HN 0.508 nan 8.250 nan 0.000 0.444 136 G N 1.352 110.040 108.800 -0.187 0.000 2.421 136 G HA2 -0.239 5.025 3.960 2.175 0.000 0.216 136 G HA3 -0.239 5.025 3.960 2.175 0.000 0.216 136 G C 1.397 176.185 174.900 -0.186 0.000 1.171 136 G CA 0.352 45.351 45.100 -0.167 0.000 0.775 136 G HN 0.126 nan 8.290 nan 0.000 0.543 137 L N 0.704 121.817 121.223 -0.184 0.000 2.083 137 L HA 0.079 5.724 4.340 2.175 0.000 0.209 137 L C 2.661 179.374 176.870 -0.261 0.000 1.083 137 L CA 2.089 56.862 54.840 -0.111 0.000 0.752 137 L CB -0.466 41.593 42.059 -0.001 0.000 0.899 137 L HN 0.252 nan 8.230 nan 0.000 0.433 138 K N -0.813 119.124 120.400 -0.771 0.000 2.057 138 K HA -0.245 5.380 4.320 2.175 0.000 0.206 138 K C 2.087 178.308 176.600 -0.632 0.000 1.050 138 K CA 1.456 56.927 56.287 -1.360 0.000 0.935 138 K CB -0.031 31.520 32.500 -1.582 0.000 0.715 138 K HN 0.239 nan 8.250 nan 0.000 0.439 139 E N 0.253 120.209 120.200 -0.406 0.000 2.058 139 E HA -0.157 5.497 4.350 2.175 0.000 0.194 139 E C 1.603 178.106 176.600 -0.161 0.000 0.997 139 E CA 2.321 58.581 56.400 -0.234 0.000 0.801 139 E CB -0.390 29.205 29.700 -0.175 0.000 0.746 139 E HN 0.308 nan 8.360 nan 0.000 0.450 140 T N -0.081 114.393 114.554 -0.134 0.000 2.788 140 T HA 0.061 5.716 4.350 2.175 0.000 0.268 140 T C 1.168 175.851 174.700 -0.028 0.000 1.044 140 T CA 1.034 63.098 62.100 -0.060 0.000 1.139 140 T CB -0.952 67.899 68.868 -0.028 0.000 0.867 140 T HN 0.558 nan 8.240 nan 0.000 0.454 141 G N 0.756 109.532 108.800 -0.042 0.000 2.601 141 G HA2 0.246 5.511 3.960 2.175 0.000 0.252 141 G HA3 0.246 5.511 3.960 2.175 0.000 0.252 141 G C 0.418 175.406 174.900 0.147 0.000 1.294 141 G CA -0.388 44.741 45.100 0.048 0.000 0.912 141 G HN 1.550 nan 8.290 nan 0.000 0.574 142 G N -1.548 107.342 108.800 0.150 0.000 2.681 142 G HA2 0.150 5.415 3.960 2.175 0.000 0.220 142 G HA3 0.150 5.415 3.960 2.175 0.000 0.220 142 G C 0.545 175.543 174.900 0.162 0.000 1.353 142 G CA 1.177 46.357 45.100 0.132 0.000 0.872 142 G HN 2.146 nan 8.290 nan 0.000 0.557 143 D N -0.350 120.123 120.400 0.122 0.000 2.190 143 D HA -0.091 5.854 4.640 2.175 0.000 0.200 143 D C 2.189 178.568 176.300 0.130 0.000 0.992 143 D CA 2.083 56.147 54.000 0.107 0.000 0.854 143 D CB -0.040 40.811 40.800 0.086 0.000 0.936 143 D HN 0.489 nan 8.370 nan 0.000 0.462 144 K N -0.566 119.934 120.400 0.166 0.000 2.057 144 K HA -0.124 5.501 4.320 2.175 0.000 0.206 144 K C 2.115 178.886 176.600 0.285 0.000 1.050 144 K CA 0.933 57.340 56.287 0.200 0.000 0.935 144 K CB -0.371 32.245 32.500 0.193 0.000 0.715 144 K HN 0.413 nan 8.250 nan 0.000 0.439 145 W N 1.597 122.960 121.300 0.105 0.000 2.381 145 W HA -0.190 5.743 4.660 2.121 0.000 0.301 145 W C 1.437 178.051 176.519 0.158 0.000 1.205 145 W CA 1.488 58.913 57.345 0.135 0.000 1.285 145 W CB -0.221 29.283 29.460 0.075 0.000 1.133 145 W HN 0.053 nan 8.180 nan 0.000 0.521 146 T N 1.353 115.941 114.554 0.056 0.000 2.684 146 T HA -0.246 5.408 4.350 2.175 0.000 0.267 146 T C 1.809 176.427 174.700 -0.137 0.000 1.036 146 T CA 1.962 64.007 62.100 -0.090 0.000 1.148 146 T CB -0.391 68.484 68.868 0.011 0.000 0.863 146 T HN 0.115 nan 8.240 nan 0.000 0.436 147 K N 0.125 120.507 120.400 -0.031 0.000 2.032 147 K HA -0.094 5.531 4.320 2.175 0.000 0.209 147 K C 2.079 178.626 176.600 -0.090 0.000 1.048 147 K CA 1.360 57.623 56.287 -0.041 0.000 0.927 147 K CB -0.477 32.054 32.500 0.052 0.000 0.712 147 K HN 0.333 nan 8.250 nan 0.000 0.441 148 F N 1.978 121.843 119.950 -0.143 0.000 2.095 148 F HA -0.211 5.506 4.527 1.983 0.000 0.298 148 F C 1.894 177.508 175.800 -0.310 0.000 1.104 148 F CA 1.421 59.351 58.000 -0.116 0.000 1.232 148 F CB -0.278 38.665 39.000 -0.096 0.000 0.987 148 F HN -0.087 nan 8.300 nan 0.000 0.475 149 L N -0.050 120.789 121.223 -0.640 0.000 2.072 149 L HA -0.203 5.441 4.340 2.175 0.000 0.205 149 L C 2.260 178.806 176.870 -0.540 0.000 1.079 149 L CA 1.005 55.422 54.840 -0.706 0.000 0.752 149 L CB -0.872 40.779 42.059 -0.681 0.000 0.906 149 L HN 0.139 nan 8.230 nan 0.000 0.436 150 N N -0.257 118.192 118.700 -0.418 0.000 2.091 150 N HA -0.185 5.860 4.740 2.175 0.000 0.193 150 N C 1.739 176.992 175.510 -0.430 0.000 1.021 150 N CA 2.135 54.981 53.050 -0.340 0.000 0.862 150 N CB -0.449 37.895 38.487 -0.238 0.000 1.018 150 N HN 0.305 nan 8.380 nan 0.000 0.429 151 T N -1.102 113.093 114.554 -0.598 0.000 2.983 151 T HA 0.155 5.810 4.350 2.175 0.000 0.250 151 T C 1.203 175.256 174.700 -1.079 0.000 1.037 151 T CA 0.602 62.171 62.100 -0.885 0.000 1.142 151 T CB -0.045 68.095 68.868 -1.212 0.000 0.876 151 T HN 0.183 nan 8.240 nan 0.000 0.455 152 F N 0.441 119.981 119.950 -0.684 0.000 2.682 152 F HA 0.397 6.228 4.527 2.173 0.000 0.308 152 F C 2.271 177.690 175.800 -0.634 0.000 1.093 152 F CA -0.645 56.884 58.000 -0.785 0.000 1.244 152 F CB -0.001 38.104 39.000 -1.490 0.000 1.052 152 F HN 0.165 nan 8.300 nan 0.000 0.573 153 G N 1.691 110.193 108.800 -0.496 0.000 2.450 153 G HA2 -0.293 4.972 3.960 2.175 0.000 0.220 153 G HA3 -0.293 4.972 3.960 2.175 0.000 0.220 153 G C 1.742 176.515 174.900 -0.212 0.000 1.130 153 G CA 1.175 46.065 45.100 -0.351 0.000 0.760 153 G HN 0.454 nan 8.290 nan 0.000 0.557 154 K N -0.721 119.531 120.400 -0.248 0.000 2.152 154 K HA -0.114 5.510 4.320 2.175 0.000 0.206 154 K C 2.030 178.545 176.600 -0.142 0.000 1.048 154 K CA 1.327 57.473 56.287 -0.235 0.000 0.933 154 K CB -0.546 31.736 32.500 -0.364 0.000 0.721 154 K HN 0.399 nan 8.250 nan 0.000 0.447 155 Y N 1.128 121.440 120.300 0.021 0.000 2.220 155 Y HA -0.096 5.739 4.550 2.140 0.000 0.291 155 Y C 2.168 178.296 175.900 0.379 0.000 1.129 155 Y CA 0.529 58.795 58.100 0.276 0.000 1.161 155 Y CB -0.160 38.531 38.460 0.385 0.000 0.997 155 Y HN -0.093 nan 8.280 nan 0.000 0.522 156 L N 0.529 121.997 121.223 0.409 0.000 2.012 156 L HA -0.264 5.381 4.340 2.175 0.000 0.210 156 L C 2.139 179.006 176.870 -0.006 0.000 1.073 156 L CA 1.798 56.740 54.840 0.170 0.000 0.748 156 L CB -0.837 41.311 42.059 0.149 0.000 0.891 156 L HN 0.088 nan 8.230 nan 0.000 0.431 157 K N -0.778 119.636 120.400 0.022 0.000 2.113 157 K HA -0.189 5.436 4.320 2.175 0.000 0.208 157 K C 1.973 178.644 176.600 0.117 0.000 1.047 157 K CA 1.084 57.389 56.287 0.030 0.000 0.928 157 K CB -0.204 32.313 32.500 0.028 0.000 0.716 157 K HN 0.169 nan 8.250 nan 0.000 0.446 158 I N 0.443 121.142 120.570 0.216 0.000 2.286 158 I HA -0.112 5.363 4.170 2.175 0.000 0.245 158 I C 2.508 178.738 176.117 0.189 0.000 1.104 158 I CA 1.343 62.861 61.300 0.363 0.000 1.397 158 I CB -1.798 36.483 38.000 0.468 0.000 1.072 158 I HN 0.220 nan 8.210 nan 0.000 0.417 159 G N 0.939 109.714 108.800 -0.040 0.000 2.505 159 G HA2 -0.220 5.045 3.960 2.175 0.000 0.220 159 G HA3 -0.220 5.045 3.960 2.175 0.000 0.220 159 G C 1.872 176.497 174.900 -0.458 0.000 1.145 159 G CA 1.220 45.894 45.100 -0.710 0.000 0.761 159 G HN 0.281 nan 8.290 nan 0.000 0.571 160 V N 0.484 120.224 119.914 -0.290 0.000 2.287 160 V HA -0.215 5.210 4.120 2.175 0.000 0.248 160 V C 3.043 179.041 176.094 -0.160 0.000 1.053 160 V CA 1.833 64.018 62.300 -0.192 0.000 1.027 160 V CB -0.519 31.230 31.823 -0.124 0.000 0.646 160 V HN 0.294 nan 8.190 nan 0.000 0.447 161 V N -0.490 119.321 119.914 -0.172 0.000 2.379 161 V HA -0.176 5.249 4.120 2.175 0.000 0.245 161 V C 2.254 178.290 176.094 -0.097 0.000 1.044 161 V CA 1.864 64.022 62.300 -0.235 0.000 1.036 161 V CB -0.579 30.893 31.823 -0.584 0.000 0.664 161 V HN 0.588 nan 8.190 nan 0.000 0.453 162 E N -0.505 119.691 120.200 -0.006 0.000 2.250 162 E HA -0.045 5.610 4.350 2.175 0.000 0.192 162 E C 0.533 177.173 176.600 0.066 0.000 0.986 162 E CA 0.272 56.715 56.400 0.071 0.000 0.849 162 E CB 0.238 30.040 29.700 0.170 0.000 0.797 162 E HN 0.405 nan 8.360 nan 0.000 0.482 163 D N 0.857 121.267 120.400 0.016 0.000 2.485 163 D HA 0.037 5.982 4.640 2.175 0.000 0.229 163 D C 0.678 176.988 176.300 0.017 0.000 1.101 163 D CA -0.117 53.924 54.000 0.069 0.000 0.906 163 D CB 1.052 41.933 40.800 0.135 0.000 1.019 163 D HN -0.220 nan 8.370 nan 0.000 0.516 164 K N 2.444 122.857 120.400 0.023 0.000 2.097 164 K HA -0.084 5.540 4.320 2.175 0.000 0.205 164 K C 1.503 178.109 176.600 0.010 0.000 1.050 164 K CA 1.313 57.602 56.287 0.003 0.000 0.938 164 K CB 0.104 32.606 32.500 0.003 0.000 0.718 164 K HN 0.388 nan 8.250 nan 0.000 0.442 165 E N -0.407 119.810 120.200 0.029 0.000 2.204 165 E HA -0.057 5.598 4.350 2.175 0.000 0.194 165 E C 0.614 177.235 176.600 0.035 0.000 0.989 165 E CA 0.684 57.103 56.400 0.031 0.000 0.824 165 E CB 0.138 29.865 29.700 0.045 0.000 0.756 165 E HN 0.310 nan 8.360 nan 0.000 0.477 166 N N 0.304 119.031 118.700 0.045 0.000 2.203 166 N HA -0.051 5.994 4.740 2.175 0.000 0.207 166 N C 1.206 176.715 175.510 -0.001 0.000 1.130 166 N CA 0.001 53.079 53.050 0.047 0.000 0.861 166 N CB 0.475 39.029 38.487 0.111 0.000 1.005 166 N HN 0.251 nan 8.380 nan 0.000 0.507 167 Q N 1.654 121.444 119.800 -0.016 0.000 2.082 167 Q HA -0.242 5.403 4.340 2.175 0.000 0.211 167 Q C 1.654 177.667 176.000 0.020 0.000 1.002 167 Q CA 1.766 57.550 55.803 -0.031 0.000 0.868 167 Q CB 0.033 28.758 28.738 -0.022 0.000 0.931 167 Q HN 0.403 nan 8.270 nan 0.000 0.414 168 E N -0.255 119.969 120.200 0.040 0.000 2.072 168 E HA -0.203 5.452 4.350 2.175 0.000 0.191 168 E C 1.880 178.553 176.600 0.122 0.000 0.985 168 E CA 1.142 57.593 56.400 0.086 0.000 0.801 168 E CB 0.041 29.736 29.700 -0.008 0.000 0.750 168 E HN 0.443 nan 8.360 nan 0.000 0.452 169 E N 0.146 120.386 120.200 0.067 0.000 2.106 169 E HA -0.168 5.487 4.350 2.175 0.000 0.192 169 E C 2.195 178.842 176.600 0.080 0.000 0.984 169 E CA 1.027 57.472 56.400 0.074 0.000 0.806 169 E CB -0.022 29.714 29.700 0.059 0.000 0.750 169 E HN 0.395 nan 8.360 nan 0.000 0.458 170 I N 0.888 121.472 120.570 0.022 0.000 2.252 170 I HA -0.214 5.260 4.170 2.175 0.000 0.245 170 I C 2.525 178.643 176.117 0.002 0.000 1.102 170 I CA 0.860 62.133 61.300 -0.044 0.000 1.385 170 I CB -0.267 37.553 38.000 -0.300 0.000 1.064 170 I HN 0.038 nan 8.210 nan 0.000 0.414 171 A N 0.696 123.536 122.820 0.034 0.000 2.015 171 A HA -0.188 5.436 4.320 2.175 0.000 0.219 171 A C 2.414 180.008 177.584 0.017 0.000 1.163 171 A CA 1.767 53.814 52.037 0.017 0.000 0.646 171 A CB -0.737 18.305 19.000 0.069 0.000 0.806 171 A HN 0.519 nan 8.150 nan 0.000 0.448 172 S N -0.603 115.206 115.700 0.183 0.000 2.547 172 S HA 0.033 5.808 4.470 2.175 0.000 0.235 172 S C 1.474 176.147 174.600 0.122 0.000 0.980 172 S CA 1.198 59.510 58.200 0.187 0.000 0.941 172 S CB -0.460 62.876 63.200 0.227 0.000 0.763 172 S HN 0.481 nan 8.310 nan 0.000 0.532 173 L N 1.186 122.493 121.223 0.140 0.000 2.470 173 L HA 0.313 5.958 4.340 2.175 0.000 0.219 173 L C 0.982 177.991 176.870 0.232 0.000 1.071 173 L CA -0.053 54.954 54.840 0.280 0.000 0.850 173 L CB 0.082 42.376 42.059 0.392 0.000 1.040 173 L HN 0.336 nan 8.230 nan 0.000 0.475 174 V N -1.649 118.285 119.914 0.032 0.000 3.003 174 V HA 0.337 5.762 4.120 2.175 0.000 0.305 174 V C -0.297 175.627 176.094 -0.283 0.000 1.078 174 V CA -0.567 61.635 62.300 -0.163 0.000 1.083 174 V CB 1.192 32.864 31.823 -0.252 0.000 1.039 174 V HN 0.180 nan 8.190 nan 0.000 0.481 175 E N 1.844 121.718 120.200 -0.543 0.000 2.393 175 E HA 0.707 6.361 4.350 2.175 0.000 0.273 175 E C -1.795 174.268 176.600 -0.895 0.000 0.918 175 E CA -0.472 55.637 56.400 -0.485 0.000 0.773 175 E CB 2.646 32.199 29.700 -0.244 0.000 1.275 175 E HN 0.667 nan 8.360 nan 0.000 0.451 176 F N 0.068 119.906 119.950 -0.187 0.000 2.599 176 F HA 0.370 6.209 4.527 2.187 0.000 0.311 176 F C -0.479 175.188 175.800 -0.223 0.000 1.076 176 F CA -0.979 56.911 58.000 -0.183 0.000 0.937 176 F CB 0.983 39.915 39.000 -0.113 0.000 1.282 176 F HN 0.398 nan 8.300 nan 0.000 0.460 177 Y N 1.071 121.477 120.300 0.177 0.000 2.550 177 Y HA 0.371 6.230 4.550 2.182 0.000 0.343 177 Y C 0.844 176.617 175.900 -0.212 0.000 1.245 177 Y CA 0.486 58.641 58.100 0.092 0.000 1.462 177 Y CB 0.718 39.348 38.460 0.284 0.000 1.340 177 Y HN 0.611 nan 8.280 nan 0.000 0.604 178 S N 0.477 116.013 115.700 -0.274 0.000 2.671 178 S HA 0.427 6.202 4.470 2.175 0.000 0.277 178 S C 0.407 174.606 174.600 -0.668 0.000 1.165 178 S CA -0.895 56.833 58.200 -0.787 0.000 0.822 178 S CB 0.712 63.787 63.200 -0.209 0.000 1.150 178 S HN 0.628 nan 8.310 nan 0.000 0.479 179 I N 1.252 121.521 120.570 -0.503 0.000 2.113 179 I HA -0.273 5.202 4.170 2.175 0.000 0.242 179 I C 1.810 177.953 176.117 0.043 0.000 1.064 179 I CA 1.697 63.016 61.300 0.031 0.000 1.320 179 I CB -0.538 37.530 38.000 0.112 0.000 1.028 179 I HN 0.617 nan 8.210 nan 0.000 0.406 180 N N -0.078 118.623 118.700 0.002 0.000 2.424 180 N HA -0.067 5.977 4.740 2.175 0.000 0.178 180 N C 1.880 177.412 175.510 0.038 0.000 1.060 180 N CA 1.212 54.276 53.050 0.022 0.000 0.901 180 N CB -0.187 38.299 38.487 -0.001 0.000 0.979 180 N HN 0.388 nan 8.380 nan 0.000 0.451 181 S N -0.605 115.121 115.700 0.044 0.000 2.489 181 S HA 0.167 5.942 4.470 2.175 0.000 0.228 181 S C 1.450 176.123 174.600 0.123 0.000 0.995 181 S CA 0.687 58.934 58.200 0.077 0.000 0.934 181 S CB -0.243 63.007 63.200 0.082 0.000 0.771 181 S HN 0.433 nan 8.310 nan 0.000 0.522 182 G N 2.280 111.164 108.800 0.140 0.000 2.565 182 G HA2 -0.359 4.906 3.960 2.175 0.000 0.295 182 G HA3 -0.359 4.906 3.960 2.175 0.000 0.295 182 G C 0.242 175.251 174.900 0.182 0.000 1.165 182 G CA 0.475 45.658 45.100 0.138 0.000 0.977 182 G HN 0.429 nan 8.290 nan 0.000 0.546 183 D N 1.793 122.282 120.400 0.147 0.000 2.317 183 D HA 0.159 6.103 4.640 2.175 0.000 0.211 183 D C 1.339 177.804 176.300 0.275 0.000 0.966 183 D CA 1.157 55.253 54.000 0.160 0.000 0.876 183 D CB 0.141 41.001 40.800 0.099 0.000 0.927 183 D HN 0.482 nan 8.370 nan 0.000 0.519 184 K N 0.116 120.660 120.400 0.240 0.000 2.306 184 K HA 0.414 6.039 4.320 2.175 0.000 0.236 184 K C 0.066 176.713 176.600 0.078 0.000 1.013 184 K CA -0.769 55.616 56.287 0.163 0.000 0.857 184 K CB 2.332 34.882 32.500 0.083 0.000 1.214 184 K HN -0.258 nan 8.250 nan 0.000 0.449 185 K N 0.510 120.817 120.400 -0.156 0.000 2.090 185 K HA 0.210 5.835 4.320 2.175 0.000 0.250 185 K C -0.110 176.443 176.600 -0.079 0.000 1.004 185 K CA -0.385 55.734 56.287 -0.280 0.000 0.919 185 K CB 1.485 33.696 32.500 -0.480 0.000 1.045 185 K HN 0.429 nan 8.250 nan 0.000 0.471 186 T N 0.797 115.332 114.554 -0.032 0.000 2.888 186 T HA 0.165 5.820 4.350 2.175 0.000 0.284 186 T C -0.902 173.820 174.700 0.037 0.000 1.017 186 T CA -0.959 61.161 62.100 0.033 0.000 1.022 186 T CB 0.836 69.754 68.868 0.085 0.000 1.013 186 T HN 0.645 nan 8.240 nan 0.000 0.465 187 D N 3.040 123.474 120.400 0.056 0.000 2.383 187 D HA 0.175 6.120 4.640 2.175 0.000 0.248 187 D C 1.516 177.851 176.300 0.058 0.000 1.170 187 D CA -0.630 53.401 54.000 0.051 0.000 0.977 187 D CB 0.415 41.261 40.800 0.078 0.000 1.120 187 D HN 0.460 nan 8.370 nan 0.000 0.481 188 L N -0.351 120.861 121.223 -0.019 0.000 2.109 188 L HA -0.104 5.541 4.340 2.175 0.000 0.207 188 L C 1.582 178.502 176.870 0.082 0.000 1.086 188 L CA 1.148 55.934 54.840 -0.091 0.000 0.760 188 L CB -0.369 41.359 42.059 -0.551 0.000 0.910 188 L HN 0.393 nan 8.230 nan 0.000 0.437 189 D N -0.271 120.208 120.400 0.132 0.000 2.144 189 D HA -0.128 5.817 4.640 2.175 0.000 0.199 189 D C 2.381 178.739 176.300 0.095 0.000 0.984 189 D CA 1.253 55.347 54.000 0.156 0.000 0.834 189 D CB 0.025 40.909 40.800 0.140 0.000 0.955 189 D HN 0.147 nan 8.370 nan 0.000 0.465 190 S N -0.157 115.593 115.700 0.084 0.000 2.383 190 S HA -0.170 5.605 4.470 2.175 0.000 0.227 190 S C 1.836 176.467 174.600 0.051 0.000 1.026 190 S CA 0.475 58.708 58.200 0.056 0.000 0.981 190 S CB -0.440 62.790 63.200 0.049 0.000 0.818 190 S HN 0.374 nan 8.310 nan 0.000 0.472 191 Y N 2.163 122.441 120.300 -0.037 0.000 2.128 191 Y HA -0.198 5.658 4.550 2.176 0.000 0.284 191 Y C 1.952 177.790 175.900 -0.104 0.000 1.154 191 Y CA 1.469 59.532 58.100 -0.062 0.000 1.149 191 Y CB -0.376 38.042 38.460 -0.071 0.000 0.976 191 Y HN 0.152 nan 8.280 nan 0.000 0.505 192 I N 0.360 120.991 120.570 0.102 0.000 2.163 192 I HA -0.334 5.140 4.170 2.175 0.000 0.243 192 I C 2.213 178.266 176.117 -0.107 0.000 1.085 192 I CA 1.962 63.201 61.300 -0.102 0.000 1.347 192 I CB -0.434 37.462 38.000 -0.173 0.000 1.044 192 I HN 0.329 nan 8.210 nan 0.000 0.408 193 E N 0.552 120.722 120.200 -0.050 0.000 2.204 193 E HA -0.172 5.483 4.350 2.175 0.000 0.195 193 E C 1.400 177.955 176.600 -0.075 0.000 0.990 193 E CA 0.813 57.190 56.400 -0.039 0.000 0.821 193 E CB -0.119 29.572 29.700 -0.015 0.000 0.750 193 E HN 0.483 nan 8.360 nan 0.000 0.477 194 N N 0.181 118.803 118.700 -0.130 0.000 2.398 194 N HA 0.034 6.079 4.740 2.175 0.000 0.188 194 N C 0.155 175.533 175.510 -0.221 0.000 1.122 194 N CA 0.339 53.290 53.050 -0.166 0.000 0.866 194 N CB 0.167 38.547 38.487 -0.179 0.000 0.970 194 N HN 0.182 nan 8.380 nan 0.000 0.462 195 M N 1.066 120.521 119.600 -0.242 0.000 2.238 195 M HA 0.027 5.811 4.480 2.175 0.000 0.350 195 M C 0.649 176.861 176.300 -0.147 0.000 1.321 195 M CA 0.077 55.225 55.300 -0.253 0.000 1.097 195 M CB 0.629 33.106 32.600 -0.204 0.000 1.713 195 M HN -0.286 nan 8.290 nan 0.000 0.455 196 K N 1.955 122.267 120.400 -0.147 0.000 2.230 196 K HA -0.007 5.617 4.320 2.175 0.000 0.253 196 K C 0.749 177.342 176.600 -0.012 0.000 1.008 196 K CA 0.212 56.480 56.287 -0.033 0.000 0.910 196 K CB 0.519 33.075 32.500 0.093 0.000 0.994 196 K HN 0.505 nan 8.250 nan 0.000 0.495 197 E N 0.902 121.121 120.200 0.033 0.000 2.070 197 E HA -0.223 5.432 4.350 2.175 0.000 0.197 197 E C 0.673 177.304 176.600 0.051 0.000 1.004 197 E CA 2.224 58.646 56.400 0.037 0.000 0.805 197 E CB 0.058 29.783 29.700 0.041 0.000 0.744 197 E HN 0.670 nan 8.360 nan 0.000 0.451 198 D N -0.165 120.290 120.400 0.092 0.000 2.347 198 D HA -0.127 5.818 4.640 2.175 0.000 0.213 198 D C 0.446 176.810 176.300 0.106 0.000 0.985 198 D CA 0.113 54.187 54.000 0.123 0.000 0.879 198 D CB -0.421 40.493 40.800 0.190 0.000 0.919 198 D HN 0.254 nan 8.370 nan 0.000 0.526 199 Q N 0.771 120.548 119.800 -0.038 0.000 2.297 199 Q HA 0.018 5.662 4.340 2.175 0.000 0.267 199 Q C 0.503 176.487 176.000 -0.027 0.000 1.006 199 Q CA -0.248 55.403 55.803 -0.254 0.000 0.896 199 Q CB 0.856 29.164 28.738 -0.717 0.000 1.186 199 Q HN -0.198 nan 8.270 nan 0.000 0.392 200 K N 2.114 122.552 120.400 0.063 0.000 2.214 200 K HA 0.139 5.764 4.320 2.175 0.000 0.201 200 K C 0.377 177.059 176.600 0.137 0.000 1.049 200 K CA 0.445 56.795 56.287 0.106 0.000 0.978 200 K CB 0.179 32.736 32.500 0.094 0.000 0.842 200 K HN 0.542 nan 8.250 nan 0.000 0.474 201 C N 1.159 120.474 119.300 0.025 0.000 2.401 201 C HA 0.563 6.328 4.460 2.175 0.000 0.356 201 C C 0.612 175.469 174.990 -0.221 0.000 1.192 201 C CA -1.072 57.853 59.018 -0.155 0.000 2.028 201 C CB 0.896 28.319 27.740 -0.528 0.000 2.344 201 C HN 0.210 nan 8.230 nan 0.000 0.525 202 I N 1.484 121.924 120.570 -0.216 0.000 2.365 202 I HA 0.313 5.787 4.170 2.175 0.000 0.291 202 I C -0.754 175.142 176.117 -0.369 0.000 1.004 202 I CA 0.085 61.239 61.300 -0.244 0.000 1.311 202 I CB 0.379 38.159 38.000 -0.367 0.000 1.401 202 I HN 0.552 nan 8.210 nan 0.000 0.491 203 Y N 5.655 125.963 120.300 0.014 0.000 2.487 203 Y HA 0.589 6.444 4.550 2.175 0.000 0.337 203 Y C -0.334 175.592 175.900 0.043 0.000 1.076 203 Y CA -0.639 57.490 58.100 0.049 0.000 1.115 203 Y CB 1.663 40.199 38.460 0.127 0.000 1.235 203 Y HN 0.480 nan 8.280 nan 0.000 0.468 204 Y N 0.354 120.697 120.300 0.072 0.000 2.625 204 Y HA 0.832 6.692 4.550 2.183 0.000 0.338 204 Y C -1.990 173.964 175.900 0.089 0.000 1.123 204 Y CA -1.851 56.253 58.100 0.006 0.000 1.046 204 Y CB 1.659 40.014 38.460 -0.175 0.000 1.299 204 Y HN 0.623 nan 8.280 nan 0.000 0.464 205 I N 1.419 122.119 120.570 0.216 0.000 2.827 205 I HA 0.490 5.964 4.170 2.175 0.000 0.298 205 I C -1.221 175.036 176.117 0.233 0.000 1.235 205 I CA -0.658 60.706 61.300 0.107 0.000 1.021 205 I CB 2.492 40.565 38.000 0.123 0.000 1.259 205 I HN 0.844 nan 8.210 nan 0.000 0.427 206 S N 3.679 119.462 115.700 0.139 0.000 2.545 206 S HA 0.741 6.515 4.470 2.175 0.000 0.275 206 S C -0.015 174.612 174.600 0.046 0.000 1.299 206 S CA -0.309 57.970 58.200 0.130 0.000 1.048 206 S CB 1.370 64.632 63.200 0.103 0.000 0.938 206 S HN 0.803 nan 8.310 nan 0.000 0.496 207 G N 0.763 109.573 108.800 0.018 0.000 2.672 207 G HA2 0.442 5.707 3.960 2.175 0.000 0.292 207 G HA3 0.442 5.707 3.960 2.175 0.000 0.292 207 G C 0.043 174.919 174.900 -0.041 0.000 1.375 207 G CA -0.617 44.445 45.100 -0.062 0.000 0.890 207 G HN 0.558 nan 8.290 nan 0.000 0.476 208 E N -0.433 119.731 120.200 -0.059 0.000 2.107 208 E HA -0.007 5.648 4.350 2.175 0.000 0.191 208 E C 0.596 177.166 176.600 -0.050 0.000 0.982 208 E CA 0.974 57.349 56.400 -0.042 0.000 0.809 208 E CB 0.288 29.962 29.700 -0.044 0.000 0.756 208 E HN 0.421 nan 8.360 nan 0.000 0.459 209 N N -1.802 116.845 118.700 -0.089 0.000 3.449 209 N HA 0.091 6.135 4.740 2.175 0.000 0.312 209 N C -0.027 175.366 175.510 -0.194 0.000 1.557 209 N CA -0.543 52.447 53.050 -0.101 0.000 0.864 209 N CB 0.856 39.295 38.487 -0.080 0.000 1.799 209 N HN -0.311 nan 8.380 nan 0.000 0.554 210 K N 0.518 120.796 120.400 -0.203 0.000 1.988 210 K HA -0.220 5.405 4.320 2.175 0.000 0.221 210 K C 1.261 177.670 176.600 -0.319 0.000 1.053 210 K CA 2.024 58.143 56.287 -0.280 0.000 0.959 210 K CB -0.142 32.216 32.500 -0.237 0.000 0.728 210 K HN 0.338 nan 8.250 nan 0.000 0.447 211 K N 0.321 120.607 120.400 -0.192 0.000 2.000 211 K HA -0.191 5.434 4.320 2.175 0.000 0.218 211 K C 2.350 178.850 176.600 -0.166 0.000 1.053 211 K CA 2.501 58.702 56.287 -0.143 0.000 0.946 211 K CB -1.848 30.595 32.500 -0.094 0.000 0.723 211 K HN 0.531 nan 8.250 nan 0.000 0.446 212 T N -0.267 114.194 114.554 -0.156 0.000 2.737 212 T HA -0.129 5.526 4.350 2.175 0.000 0.269 212 T C 2.116 176.702 174.700 -0.191 0.000 1.040 212 T CA 1.828 63.845 62.100 -0.139 0.000 1.142 212 T CB -0.592 68.213 68.868 -0.106 0.000 0.861 212 T HN 0.270 nan 8.240 nan 0.000 0.456 213 A N 2.798 125.422 122.820 -0.326 0.000 1.877 213 A HA -0.154 5.471 4.320 2.175 0.000 0.216 213 A C 2.535 179.845 177.584 -0.456 0.000 1.186 213 A CA 1.760 53.512 52.037 -0.475 0.000 0.620 213 A CB -0.866 17.622 19.000 -0.855 0.000 0.822 213 A HN 0.835 nan 8.150 nan 0.000 0.443 214 Q N -0.874 118.629 119.800 -0.495 0.000 2.364 214 Q HA -0.061 5.584 4.340 2.175 0.000 0.207 214 Q C 0.534 176.519 176.000 -0.026 0.000 0.970 214 Q CA 1.212 56.961 55.803 -0.090 0.000 0.888 214 Q CB -0.357 28.430 28.738 0.082 0.000 0.951 214 Q HN 0.535 nan 8.270 nan 0.000 0.469 215 N N 1.004 119.659 118.700 -0.075 0.000 2.268 215 N HA 0.037 6.081 4.740 2.175 0.000 0.204 215 N C -0.439 175.048 175.510 -0.039 0.000 1.124 215 N CA 0.106 53.130 53.050 -0.043 0.000 0.838 215 N CB 0.861 39.320 38.487 -0.048 0.000 0.994 215 N HN 0.118 nan 8.380 nan 0.000 0.489 216 S N 1.939 117.614 115.700 -0.042 0.000 2.488 216 S HA 0.190 5.965 4.470 2.175 0.000 0.278 216 S C -1.722 172.869 174.600 -0.015 0.000 1.259 216 S CA -1.078 57.104 58.200 -0.031 0.000 1.061 216 S CB 1.004 64.185 63.200 -0.030 0.000 0.910 216 S HN 0.020 nan 8.310 nan 0.000 0.491 217 P HA 0.045 nan 4.420 nan 0.000 0.247 217 P C 1.012 178.302 177.300 -0.016 0.000 1.225 217 P CA 0.192 63.282 63.100 -0.015 0.000 0.768 217 P CB -0.210 31.480 31.700 -0.017 0.000 1.020 218 S N -0.962 114.730 115.700 -0.014 0.000 2.488 218 S HA -0.123 5.651 4.470 2.175 0.000 0.246 218 S C 1.361 175.949 174.600 -0.021 0.000 0.992 218 S CA 0.951 59.142 58.200 -0.015 0.000 0.963 218 S CB -0.544 62.649 63.200 -0.012 0.000 0.754 218 S HN 0.135 nan 8.310 nan 0.000 0.519 219 L N -0.896 120.315 121.223 -0.021 0.000 3.679 219 L HA 0.470 6.114 4.340 2.175 0.000 0.342 219 L C 1.360 178.211 176.870 -0.031 0.000 1.170 219 L CA 0.421 55.257 54.840 -0.007 0.000 1.221 219 L CB 0.263 42.339 42.059 0.029 0.000 1.654 219 L HN -0.125 nan 8.230 nan 0.000 0.628 220 E N 0.095 120.273 120.200 -0.038 0.000 2.152 220 E HA -0.177 5.477 4.350 2.175 0.000 0.192 220 E C 1.949 178.503 176.600 -0.078 0.000 0.983 220 E CA 1.217 57.588 56.400 -0.047 0.000 0.818 220 E CB 0.067 29.745 29.700 -0.037 0.000 0.758 220 E HN 0.384 nan 8.360 nan 0.000 0.467 221 K N 0.066 120.410 120.400 -0.093 0.000 2.097 221 K HA -0.054 5.571 4.320 2.175 0.000 0.205 221 K C 1.780 178.252 176.600 -0.213 0.000 1.050 221 K CA 0.875 57.083 56.287 -0.131 0.000 0.938 221 K CB -0.026 32.406 32.500 -0.114 0.000 0.718 221 K HN 0.104 nan 8.250 nan 0.000 0.442 222 L N 0.596 121.689 121.223 -0.216 0.000 2.131 222 L HA -0.061 5.583 4.340 2.175 0.000 0.206 222 L C 2.333 179.071 176.870 -0.219 0.000 1.087 222 L CA 1.032 55.691 54.840 -0.302 0.000 0.767 222 L CB -0.231 41.673 42.059 -0.259 0.000 0.917 222 L HN 0.121 nan 8.230 nan 0.000 0.441 223 K N 0.231 120.560 120.400 -0.118 0.000 2.147 223 K HA -0.143 5.481 4.320 2.175 0.000 0.205 223 K C 2.150 178.690 176.600 -0.099 0.000 1.049 223 K CA 1.308 57.552 56.287 -0.072 0.000 0.936 223 K CB -0.180 32.301 32.500 -0.031 0.000 0.722 223 K HN 0.277 nan 8.250 nan 0.000 0.446 224 A N 0.971 123.712 122.820 -0.132 0.000 2.015 224 A HA -0.073 5.552 4.320 2.175 0.000 0.219 224 A C 1.894 179.372 177.584 -0.176 0.000 1.163 224 A CA 1.071 53.031 52.037 -0.128 0.000 0.646 224 A CB -0.321 18.608 19.000 -0.118 0.000 0.806 224 A HN 0.171 nan 8.150 nan 0.000 0.448 225 L N -0.943 120.093 121.223 -0.313 0.000 2.558 225 L HA 0.047 5.692 4.340 2.175 0.000 0.225 225 L C 0.123 176.826 176.870 -0.278 0.000 1.128 225 L CA 0.007 54.562 54.840 -0.474 0.000 0.868 225 L CB -0.355 41.005 42.059 -1.166 0.000 1.006 225 L HN 0.403 nan 8.230 nan 0.000 0.454 226 N N -1.003 117.614 118.700 -0.138 0.000 2.747 226 N HA -0.209 5.836 4.740 2.175 0.000 0.249 226 N C -0.839 174.772 175.510 0.168 0.000 1.107 226 N CA 0.689 53.746 53.050 0.012 0.000 0.707 226 N CB -1.311 37.193 38.487 0.029 0.000 1.054 226 N HN 0.218 nan 8.380 nan 0.000 0.555 227 Y N 0.942 121.204 120.300 -0.064 0.000 2.304 227 Y HA 0.294 6.150 4.550 2.175 0.000 0.328 227 Y C 1.246 177.121 175.900 -0.041 0.000 1.123 227 Y CA -1.229 56.834 58.100 -0.062 0.000 1.218 227 Y CB 0.481 38.882 38.460 -0.098 0.000 1.207 227 Y HN -0.039 nan 8.280 nan 0.000 0.495 228 D N 1.072 121.524 120.400 0.087 0.000 2.357 228 D HA 0.397 6.341 4.640 2.175 0.000 0.242 228 D C -1.071 175.417 176.300 0.314 0.000 1.153 228 D CA 0.122 54.175 54.000 0.087 0.000 0.918 228 D CB 1.018 41.760 40.800 -0.098 0.000 1.181 228 D HN 0.214 nan 8.370 nan 0.000 0.435 229 V N 3.499 123.561 119.914 0.247 0.000 2.569 229 V HA 0.263 5.688 4.120 2.175 0.000 0.301 229 V C 0.077 176.175 176.094 0.006 0.000 1.044 229 V CA -0.825 61.615 62.300 0.232 0.000 0.874 229 V CB 1.532 33.481 31.823 0.210 0.000 1.002 229 V HN 0.432 nan 8.190 nan 0.000 0.424 230 L N 4.162 125.382 121.223 -0.005 0.000 2.464 230 L HA 0.482 6.127 4.340 2.175 0.000 0.264 230 L C -0.484 176.383 176.870 -0.006 0.000 1.199 230 L CA 0.142 54.887 54.840 -0.158 0.000 0.818 230 L CB 0.384 42.277 42.059 -0.277 0.000 1.102 230 L HN 0.457 nan 8.230 nan 0.000 0.473 231 F N 0.101 120.141 119.950 0.150 0.000 2.436 231 F HA 0.266 6.097 4.527 2.174 0.000 0.340 231 F C 0.529 176.415 175.800 0.143 0.000 1.113 231 F CA -0.716 57.383 58.000 0.165 0.000 1.022 231 F CB 1.828 40.947 39.000 0.197 0.000 1.128 231 F HN 0.374 nan 8.300 nan 0.000 0.466 232 S N 4.753 120.659 115.700 0.344 0.000 2.410 232 S HA 0.445 6.220 4.470 2.175 0.000 0.304 232 S C 0.208 174.933 174.600 0.208 0.000 1.095 232 S CA -0.604 57.729 58.200 0.221 0.000 1.089 232 S CB 0.316 63.623 63.200 0.178 0.000 0.968 232 S HN 0.735 nan 8.310 nan 0.000 0.480 233 L N 4.174 125.520 121.223 0.204 0.000 2.766 233 L HA 0.437 6.082 4.340 2.175 0.000 0.242 233 L C 0.495 177.420 176.870 0.090 0.000 1.136 233 L CA -0.102 54.822 54.840 0.141 0.000 0.933 233 L CB 0.008 42.173 42.059 0.177 0.000 1.241 233 L HN 0.738 nan 8.230 nan 0.000 0.522 234 E N -2.075 118.181 120.200 0.093 0.000 2.390 234 E HA 0.263 5.917 4.350 2.175 0.000 0.280 234 E C -2.556 174.081 176.600 0.063 0.000 0.992 234 E CA -1.670 54.763 56.400 0.055 0.000 0.790 234 E CB 1.460 31.177 29.700 0.028 0.000 1.248 234 E HN -0.321 nan 8.360 nan 0.000 0.447 235 P HA -0.109 nan 4.420 nan 0.000 0.217 235 P C 1.272 178.620 177.300 0.079 0.000 1.148 235 P CA 1.126 64.255 63.100 0.049 0.000 0.828 235 P CB 0.099 31.802 31.700 0.005 0.000 0.783 236 I N -0.554 120.046 120.570 0.051 0.000 2.394 236 I HA -0.200 5.275 4.170 2.175 0.000 0.251 236 I C 1.769 177.991 176.117 0.174 0.000 1.136 236 I CA 1.338 62.695 61.300 0.094 0.000 1.425 236 I CB -0.578 37.429 38.000 0.011 0.000 1.079 236 I HN -0.075 nan 8.210 nan 0.000 0.425 237 D N 0.765 121.253 120.400 0.148 0.000 2.092 237 D HA -0.250 5.695 4.640 2.175 0.000 0.193 237 D C 1.966 178.308 176.300 0.070 0.000 0.994 237 D CA 1.290 55.407 54.000 0.196 0.000 0.828 237 D CB -0.361 40.576 40.800 0.228 0.000 0.963 237 D HN 0.368 nan 8.370 nan 0.000 0.450 238 E N -0.405 119.842 120.200 0.078 0.000 2.070 238 E HA -0.228 5.427 4.350 2.175 0.000 0.197 238 E C 2.091 178.744 176.600 0.088 0.000 1.004 238 E CA 0.776 57.216 56.400 0.066 0.000 0.805 238 E CB -0.269 29.508 29.700 0.128 0.000 0.744 238 E HN 0.198 nan 8.360 nan 0.000 0.451 239 F N 1.204 121.146 119.950 -0.013 0.000 2.095 239 F HA -0.282 5.541 4.527 2.160 0.000 0.298 239 F C 2.561 178.342 175.800 -0.031 0.000 1.104 239 F CA 1.833 59.828 58.000 -0.008 0.000 1.232 239 F CB -0.882 38.123 39.000 0.009 0.000 0.987 239 F HN 0.257 nan 8.300 nan 0.000 0.475 240 C N 0.406 119.714 119.300 0.013 0.000 2.473 240 C HA -0.103 5.661 4.460 2.175 0.000 0.279 240 C C 2.774 177.646 174.990 -0.196 0.000 1.250 240 C CA 1.230 60.191 59.018 -0.095 0.000 1.713 240 C CB -1.426 26.360 27.740 0.077 0.000 2.066 240 C HN 0.550 nan 8.230 nan 0.000 0.474 241 L N 1.846 122.895 121.223 -0.291 0.000 2.012 241 L HA -0.138 5.507 4.340 2.175 0.000 0.210 241 L C 2.973 179.627 176.870 -0.361 0.000 1.073 241 L CA 2.202 56.709 54.840 -0.555 0.000 0.748 241 L CB -0.741 40.554 42.059 -1.272 0.000 0.891 241 L HN 0.617 nan 8.230 nan 0.000 0.431 242 S N -1.736 113.834 115.700 -0.218 0.000 2.400 242 S HA -0.231 5.543 4.470 2.175 0.000 0.232 242 S C 2.164 176.703 174.600 -0.102 0.000 1.025 242 S CA 1.567 59.735 58.200 -0.053 0.000 0.993 242 S CB -0.488 62.719 63.200 0.012 0.000 0.808 242 S HN 0.338 nan 8.310 nan 0.000 0.478 243 S N 0.944 116.529 115.700 -0.192 0.000 2.399 243 S HA 0.152 5.926 4.470 2.175 0.000 0.231 243 S C 1.683 176.213 174.600 -0.117 0.000 1.022 243 S CA 1.054 59.139 58.200 -0.192 0.000 0.983 243 S CB -0.539 62.492 63.200 -0.281 0.000 0.803 243 S HN 0.615 nan 8.310 nan 0.000 0.480 244 L N 0.488 121.642 121.223 -0.115 0.000 2.313 244 L HA -0.019 5.626 4.340 2.175 0.000 0.214 244 L C 2.478 179.334 176.870 -0.024 0.000 1.119 244 L CA 0.958 55.763 54.840 -0.059 0.000 0.809 244 L CB -0.785 41.221 42.059 -0.088 0.000 0.933 244 L HN 0.290 nan 8.230 nan 0.000 0.449 245 T N -0.399 114.143 114.554 -0.019 0.000 2.821 245 T HA -0.131 5.524 4.350 2.175 0.000 0.267 245 T C 2.034 176.734 174.700 -0.000 0.000 1.046 245 T CA 1.126 63.236 62.100 0.016 0.000 1.139 245 T CB -0.070 68.834 68.868 0.058 0.000 0.871 245 T HN 0.052 nan 8.240 nan 0.000 0.454 246 V N 2.433 122.337 119.914 -0.017 0.000 2.270 246 V HA -0.097 5.328 4.120 2.175 0.000 0.245 246 V C 2.067 178.149 176.094 -0.019 0.000 1.043 246 V CA 1.465 63.753 62.300 -0.021 0.000 1.014 246 V CB -0.354 31.448 31.823 -0.034 0.000 0.645 246 V HN 0.476 nan 8.190 nan 0.000 0.447 247 N N -0.939 117.748 118.700 -0.021 0.000 2.299 247 N HA 0.127 6.172 4.740 2.175 0.000 0.187 247 N C 0.133 175.643 175.510 -0.001 0.000 1.099 247 N CA 0.090 53.131 53.050 -0.015 0.000 0.867 247 N CB 0.409 38.883 38.487 -0.022 0.000 0.974 247 N HN 0.512 nan 8.380 nan 0.000 0.477 248 K N -0.457 119.952 120.400 0.016 0.000 2.217 248 K HA -0.262 5.362 4.320 2.175 0.000 0.777 248 K C -1.307 175.363 176.600 0.116 0.000 2.546 248 K CA 0.381 56.697 56.287 0.047 0.000 1.648 248 K CB -0.669 31.837 32.500 0.010 0.000 2.776 248 K HN 0.202 nan 8.250 nan 0.000 0.158 249 Y N 1.444 121.760 120.300 0.026 0.000 2.329 249 Y HA 0.267 6.119 4.550 2.170 0.000 0.328 249 Y C -0.351 175.625 175.900 0.126 0.000 0.992 249 Y CA -0.626 57.500 58.100 0.043 0.000 1.151 249 Y CB 1.192 39.661 38.460 0.015 0.000 1.150 249 Y HN 0.568 nan 8.280 nan 0.000 0.450 250 K N 4.856 124.938 120.400 -0.531 0.000 3.078 250 K HA -0.258 5.366 4.320 2.175 0.000 0.261 250 K C 0.964 177.470 176.600 -0.157 0.000 0.947 250 K CA 1.150 57.214 56.287 -0.372 0.000 0.702 250 K CB -1.535 30.672 32.500 -0.488 0.000 1.318 250 K HN 1.357 nan 8.250 nan 0.000 0.473 251 G N -1.393 107.322 108.800 -0.142 0.000 2.179 251 G HA2 -0.354 4.911 3.960 2.175 0.000 0.260 251 G HA3 -0.354 4.911 3.960 2.175 0.000 0.260 251 G C -0.186 174.581 174.900 -0.222 0.000 0.977 251 G CA 0.478 45.461 45.100 -0.196 0.000 0.641 251 G HN 0.370 nan 8.290 nan 0.000 0.533 252 Y N 1.532 121.812 120.300 -0.032 0.000 2.313 252 Y HA 0.527 6.381 4.550 2.173 0.000 0.332 252 Y C 1.030 176.920 175.900 -0.015 0.000 1.071 252 Y CA -0.670 57.425 58.100 -0.009 0.000 1.169 252 Y CB 0.814 39.297 38.460 0.037 0.000 1.192 252 Y HN 0.224 nan 8.280 nan 0.000 0.487 253 E N 1.672 121.926 120.200 0.090 0.000 2.415 253 E HA 0.259 5.914 4.350 2.175 0.000 0.262 253 E C -1.114 175.476 176.600 -0.016 0.000 1.038 253 E CA -0.067 56.344 56.400 0.019 0.000 0.921 253 E CB 0.776 30.460 29.700 -0.025 0.000 0.950 253 E HN 0.272 nan 8.360 nan 0.000 0.438 254 V N 4.508 124.405 119.914 -0.029 0.000 2.447 254 V HA 0.288 5.713 4.120 2.175 0.000 0.292 254 V C -0.534 175.564 176.094 0.006 0.000 1.021 254 V CA -0.575 61.703 62.300 -0.036 0.000 0.850 254 V CB 0.922 32.733 31.823 -0.020 0.000 1.005 254 V HN 0.475 nan 8.190 nan 0.000 0.426 255 L N 3.490 124.660 121.223 -0.088 0.000 2.322 255 L HA 0.559 6.204 4.340 2.175 0.000 0.281 255 L C -0.128 176.575 176.870 -0.278 0.000 1.014 255 L CA -0.501 54.271 54.840 -0.112 0.000 0.815 255 L CB 1.913 43.884 42.059 -0.147 0.000 1.247 255 L HN 0.550 nan 8.230 nan 0.000 0.421 256 D N 2.286 122.413 120.400 -0.455 0.000 2.358 256 D HA 0.045 5.990 4.640 2.175 0.000 0.258 256 D C 0.980 177.095 176.300 -0.309 0.000 1.223 256 D CA -0.043 53.476 54.000 -0.801 0.000 0.886 256 D CB 1.755 42.221 40.800 -0.557 0.000 1.120 256 D HN 0.232 nan 8.370 nan 0.000 0.482 257 V N 4.385 124.162 119.914 -0.227 0.000 2.453 257 V HA -0.263 5.161 4.120 2.175 0.000 0.252 257 V C 1.416 177.477 176.094 -0.055 0.000 1.068 257 V CA 1.760 64.033 62.300 -0.045 0.000 1.070 257 V CB -0.641 31.179 31.823 -0.006 0.000 0.664 257 V HN 0.611 nan 8.190 nan 0.000 0.461 258 N N -0.869 117.775 118.700 -0.092 0.000 2.322 258 N HA 0.104 6.149 4.740 2.175 0.000 0.216 258 N C 0.619 176.101 175.510 -0.046 0.000 1.144 258 N CA 0.032 53.050 53.050 -0.054 0.000 0.830 258 N CB 0.293 38.755 38.487 -0.042 0.000 1.034 258 N HN 0.538 nan 8.380 nan 0.000 0.484 259 K N -0.017 120.350 120.400 -0.054 0.000 1.908 259 K HA 0.778 6.403 4.320 2.175 0.000 0.286 259 K C -0.733 175.859 176.600 -0.013 0.000 0.951 259 K CA -0.839 55.429 56.287 -0.033 0.000 0.966 259 K CB 0.845 33.319 32.500 -0.042 0.000 3.230 259 K HN -0.022 nan 8.250 nan 0.000 1.118 260 A N 0.000 122.816 122.820 -0.006 0.000 2.254 260 A HA 0.000 5.625 4.320 2.175 0.000 0.244 260 A CA 0.000 52.042 52.037 0.009 0.000 0.836 260 A CB 0.000 19.006 19.000 0.010 0.000 0.831 260 A HN 0.000 nan 8.150 nan 0.000 0.486