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 2a40_1_A DATA FIRST_RESID 5 DATA SEQUENCE TTALVCDNGS GLVKAGFAGD DAPRAVFPSI VGRPRHQGVM VGMGQKDSYV DATA SEQUENCE GDEAQSKRGI LTLKYPIEXG IITNWDDMEK IWHHTFYNEL RVAPEEHPTL DATA SEQUENCE LTEAPLNPKA NREKMTQIMF ETFNVPAMYV AIQAVLSLYA SGRTTGIVLD DATA SEQUENCE SGDGVTHNVP IYEGYALPHA IMRLDLAGRD LTDYLMKILT ERGYSFVTTA DATA SEQUENCE EREIVRDIKE KLCYVALDFE NEMATAASSS SLEKSYELPD GQVITIGNER DATA SEQUENCE FRCPETLFQP SFIGMESAGI HETTYNSIMK CDIDIRKDLY ANNVMSGGTT DATA SEQUENCE MYPGIADRMQ KEITALAPST MKIKIIAPPE RKYSVWIGGS ILASLSTFQQ DATA SEQUENCE MWITKQEYDE AG 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.711 174.700 0.018 0.000 1.109 5 T CA 0.000 62.060 62.100 -0.067 0.000 1.349 5 T CB 0.000 68.843 68.868 -0.042 0.000 0.612 6 T N 1.955 116.578 114.554 0.115 0.000 2.832 6 T HA 0.805 5.155 4.350 -0.001 0.000 0.296 6 T C 0.439 175.303 174.700 0.275 0.000 0.968 6 T CA -0.089 62.138 62.100 0.210 0.000 1.107 6 T CB 1.369 70.395 68.868 0.263 0.000 0.916 6 T HN 0.777 nan 8.240 nan 0.000 0.517 7 A N 3.882 126.819 122.820 0.193 0.000 2.302 7 A HA 0.712 5.032 4.320 -0.001 0.000 0.285 7 A C 0.099 177.771 177.584 0.146 0.000 1.105 7 A CA -0.945 51.175 52.037 0.138 0.000 0.816 7 A CB 0.254 19.392 19.000 0.230 0.000 1.067 7 A HN 0.921 nan 8.150 nan 0.000 0.489 8 L N 0.830 122.093 121.223 0.066 0.000 2.334 8 L HA 0.646 4.986 4.340 -0.001 0.000 0.270 8 L C -0.817 176.065 176.870 0.020 0.000 1.018 8 L CA -0.924 53.899 54.840 -0.028 0.000 0.811 8 L CB 1.795 43.804 42.059 -0.082 0.000 1.271 8 L HN 0.378 nan 8.230 nan 0.000 0.443 9 V N 0.941 120.846 119.914 -0.015 0.000 2.482 9 V HA 0.263 4.383 4.120 -0.001 0.000 0.295 9 V C -0.874 175.269 176.094 0.083 0.000 1.026 9 V CA -0.533 61.712 62.300 -0.091 0.000 0.856 9 V CB 1.771 33.274 31.823 -0.533 0.000 1.001 9 V HN 0.865 nan 8.190 nan 0.000 0.424 10 C N 4.397 123.721 119.300 0.041 0.000 2.316 10 C HA 0.641 5.101 4.460 -0.001 0.000 0.324 10 C C -0.537 174.521 174.990 0.113 0.000 1.226 10 C CA -0.437 58.634 59.018 0.089 0.000 1.450 10 C CB 0.297 28.034 27.740 -0.005 0.000 2.123 10 C HN 0.959 nan 8.230 nan 0.000 0.454 11 D N 4.913 125.421 120.400 0.179 0.000 2.454 11 D HA 0.280 4.919 4.640 -0.001 0.000 0.225 11 D C -0.380 175.965 176.300 0.076 0.000 1.081 11 D CA -0.037 54.046 54.000 0.137 0.000 0.864 11 D CB 0.513 41.445 40.800 0.219 0.000 1.040 11 D HN 0.658 nan 8.370 nan 0.000 0.517 12 N N 2.846 121.588 118.700 0.071 0.000 2.408 12 N HA 0.440 5.179 4.740 -0.001 0.000 0.257 12 N C 0.266 175.767 175.510 -0.015 0.000 1.064 12 N CA -0.508 52.546 53.050 0.006 0.000 0.952 12 N CB 1.824 40.338 38.487 0.044 0.000 1.093 12 N HN 0.388 nan 8.380 nan 0.000 0.490 13 G N 0.176 108.947 108.800 -0.048 0.000 2.597 13 G HA2 0.252 4.211 3.960 -0.001 0.000 0.317 13 G HA3 0.252 4.211 3.960 -0.001 0.000 0.317 13 G C 0.549 175.430 174.900 -0.032 0.000 1.230 13 G CA -0.546 44.538 45.100 -0.026 0.000 0.996 13 G HN 0.383 nan 8.290 nan 0.000 0.490 14 S N -0.437 115.259 115.700 -0.007 0.000 2.382 14 S HA -0.082 4.387 4.470 -0.001 0.000 0.228 14 S C 2.172 176.824 174.600 0.087 0.000 1.027 14 S CA 1.736 59.947 58.200 0.018 0.000 0.991 14 S CB -0.098 63.098 63.200 -0.007 0.000 0.823 14 S HN 0.816 nan 8.310 nan 0.000 0.469 15 G N -0.397 108.435 108.800 0.053 0.000 2.798 15 G HA2 0.426 4.386 3.960 -0.001 0.000 0.200 15 G HA3 0.426 4.386 3.960 -0.001 0.000 0.200 15 G C 0.176 175.080 174.900 0.007 0.000 1.092 15 G CA -0.182 44.972 45.100 0.089 0.000 0.800 15 G HN 0.320 nan 8.290 nan 0.000 0.566 16 L N 1.240 122.433 121.223 -0.051 0.000 2.381 16 L HA 0.532 4.872 4.340 -0.001 0.000 0.268 16 L C -0.858 175.875 176.870 -0.227 0.000 0.997 16 L CA -1.039 53.719 54.840 -0.135 0.000 0.818 16 L CB 2.945 44.964 42.059 -0.067 0.000 1.310 16 L HN -0.218 nan 8.230 nan 0.000 0.416 17 V N 2.430 122.049 119.914 -0.492 0.000 2.465 17 V HA 0.298 4.418 4.120 -0.001 0.000 0.279 17 V C -0.208 175.619 176.094 -0.445 0.000 1.045 17 V CA -0.547 61.423 62.300 -0.549 0.000 0.938 17 V CB 1.366 32.564 31.823 -1.042 0.000 0.986 17 V HN 0.564 nan 8.190 nan 0.000 0.467 18 K N 3.922 124.204 120.400 -0.197 0.000 2.339 18 K HA 0.806 5.126 4.320 -0.001 0.000 0.264 18 K C -0.402 176.147 176.600 -0.086 0.000 0.986 18 K CA 0.032 56.201 56.287 -0.196 0.000 0.866 18 K CB 1.853 34.293 32.500 -0.100 0.000 1.103 18 K HN 0.861 nan 8.250 nan 0.000 0.441 19 A N 1.546 124.261 122.820 -0.175 0.000 2.454 19 A HA 0.957 5.277 4.320 -0.001 0.000 0.302 19 A C -0.308 177.218 177.584 -0.097 0.000 1.079 19 A CA -0.166 51.880 52.037 0.014 0.000 0.731 19 A CB 1.746 20.738 19.000 -0.013 0.000 1.299 19 A HN 0.700 nan 8.150 nan 0.000 0.413 20 G N -0.681 108.181 108.800 0.103 0.000 2.364 20 G HA2 0.513 4.472 3.960 -0.001 0.000 0.286 20 G HA3 0.513 4.472 3.960 -0.001 0.000 0.286 20 G C -1.770 173.091 174.900 -0.065 0.000 1.241 20 G CA -0.633 44.439 45.100 -0.047 0.000 0.887 20 G HN 0.644 nan 8.290 nan 0.000 0.484 21 F N 1.516 121.687 119.950 0.369 0.000 2.458 21 F HA 0.694 5.220 4.527 -0.001 0.000 0.336 21 F C 0.953 176.885 175.800 0.219 0.000 1.114 21 F CA -0.228 57.899 58.000 0.211 0.000 0.987 21 F CB 2.086 41.152 39.000 0.110 0.000 1.130 21 F HN 0.662 nan 8.300 nan 0.000 0.458 22 A N 1.975 124.934 122.820 0.231 0.000 2.540 22 A HA 0.432 4.752 4.320 -0.001 0.000 0.239 22 A C 1.229 178.898 177.584 0.142 0.000 1.061 22 A CA 0.812 52.897 52.037 0.081 0.000 0.758 22 A CB -0.667 18.379 19.000 0.076 0.000 0.991 22 A HN 1.594 nan 8.150 nan 0.000 0.502 23 G N 1.929 110.781 108.800 0.087 0.000 2.213 23 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.226 23 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.226 23 G C -0.071 174.918 174.900 0.148 0.000 0.992 23 G CA 0.280 45.439 45.100 0.099 0.000 0.632 23 G HN 0.793 nan 8.290 nan 0.000 0.511 24 D N 0.767 121.322 120.400 0.258 0.000 2.283 24 D HA 0.460 5.100 4.640 -0.001 0.000 0.248 24 D C 1.103 177.610 176.300 0.346 0.000 1.072 24 D CA 0.154 54.325 54.000 0.285 0.000 0.929 24 D CB 1.121 42.131 40.800 0.349 0.000 1.182 24 D HN 0.262 nan 8.370 nan 0.000 0.433 25 D N -0.537 119.996 120.400 0.221 0.000 2.340 25 D HA 0.205 4.844 4.640 -0.001 0.000 0.220 25 D C -0.251 176.167 176.300 0.197 0.000 1.039 25 D CA -0.256 53.873 54.000 0.214 0.000 0.866 25 D CB 0.200 41.075 40.800 0.125 0.000 0.913 25 D HN 0.283 nan 8.370 nan 0.000 0.523 26 A N 0.272 123.116 122.820 0.039 0.000 2.604 26 A HA 0.586 4.905 4.320 -0.001 0.000 0.295 26 A C -2.979 173.984 177.584 -1.035 0.000 1.067 26 A CA -1.385 50.434 52.037 -0.363 0.000 0.683 26 A CB 1.271 20.127 19.000 -0.240 0.000 1.281 26 A HN -0.042 nan 8.150 nan 0.000 0.407 27 P HA 0.222 nan 4.420 nan 0.000 0.271 27 P C 0.041 176.882 177.300 -0.765 0.000 1.216 27 P CA -0.075 62.024 63.100 -1.668 0.000 0.776 27 P CB 0.871 31.586 31.700 -1.641 0.000 0.881 28 R N 1.660 121.896 120.500 -0.440 0.000 2.200 28 R HA 0.187 4.527 4.340 -0.001 0.000 0.208 28 R C 0.667 176.876 176.300 -0.152 0.000 1.033 28 R CA 0.541 56.522 56.100 -0.199 0.000 1.000 28 R CB 0.242 30.540 30.300 -0.004 0.000 0.906 28 R HN 0.524 nan 8.270 nan 0.000 0.462 29 A N 1.179 123.901 122.820 -0.163 0.000 2.319 29 A HA 0.544 4.864 4.320 -0.001 0.000 0.310 29 A C -0.823 176.749 177.584 -0.019 0.000 1.152 29 A CA -0.471 51.567 52.037 0.002 0.000 0.783 29 A CB 1.620 20.696 19.000 0.127 0.000 1.184 29 A HN -0.039 nan 8.150 nan 0.000 0.474 30 V N 3.673 123.612 119.914 0.043 0.000 2.525 30 V HA 0.746 4.866 4.120 -0.001 0.000 0.299 30 V C -0.921 175.258 176.094 0.142 0.000 1.034 30 V CA -0.361 61.922 62.300 -0.028 0.000 0.863 30 V CB 0.674 32.458 31.823 -0.065 0.000 0.999 30 V HN 0.964 nan 8.190 nan 0.000 0.423 31 F N 3.632 123.573 119.950 -0.015 0.000 2.693 31 F HA 0.851 5.377 4.527 -0.001 0.000 0.309 31 F C -3.247 172.541 175.800 -0.019 0.000 1.129 31 F CA -3.052 54.945 58.000 -0.005 0.000 0.948 31 F CB 1.350 40.361 39.000 0.018 0.000 1.315 31 F HN 0.226 nan 8.300 nan 0.000 0.447 32 P HA 0.110 nan 4.420 nan 0.000 0.265 32 P C -0.455 176.820 177.300 -0.042 0.000 1.193 32 P CA 0.064 63.169 63.100 0.009 0.000 0.765 32 P CB 0.828 32.535 31.700 0.012 0.000 0.823 33 S N 3.438 119.052 115.700 -0.144 0.000 4.120 33 S HA 0.290 4.760 4.470 -0.001 0.000 0.196 33 S C 0.357 174.795 174.600 -0.270 0.000 1.447 33 S CA -0.035 58.060 58.200 -0.176 0.000 0.939 33 S CB -1.147 61.968 63.200 -0.141 0.000 1.496 33 S HN 0.307 nan 8.310 nan 0.000 0.460 34 I N 1.112 121.527 120.570 -0.258 0.000 2.686 34 I HA 0.473 4.642 4.170 -0.001 0.000 0.295 34 I C -0.847 175.141 176.117 -0.214 0.000 1.114 34 I CA -0.923 60.140 61.300 -0.395 0.000 1.038 34 I CB 2.356 40.068 38.000 -0.480 0.000 1.238 34 I HN -0.001 nan 8.210 nan 0.000 0.420 35 V N 3.301 123.101 119.914 -0.189 0.000 2.588 35 V HA 0.775 4.894 4.120 -0.001 0.000 0.304 35 V C 0.078 176.127 176.094 -0.075 0.000 1.042 35 V CA -0.471 61.765 62.300 -0.107 0.000 0.877 35 V CB 1.908 33.679 31.823 -0.087 0.000 0.996 35 V HN 0.904 nan 8.190 nan 0.000 0.425 36 G N 3.505 112.296 108.800 -0.016 0.000 2.566 36 G HA2 0.724 4.684 3.960 -0.001 0.000 0.311 36 G HA3 0.724 4.684 3.960 -0.001 0.000 0.311 36 G C -0.996 173.943 174.900 0.065 0.000 1.322 36 G CA -0.791 44.322 45.100 0.020 0.000 0.969 36 G HN 0.595 nan 8.290 nan 0.000 0.490 37 R N 2.239 122.761 120.500 0.037 0.000 2.514 37 R HA 0.402 4.742 4.340 -0.001 0.000 0.301 37 R C -2.622 173.704 176.300 0.043 0.000 0.962 37 R CA -1.660 54.460 56.100 0.034 0.000 0.882 37 R CB 2.302 32.600 30.300 -0.003 0.000 1.143 37 R HN 0.300 nan 8.270 nan 0.000 0.452 38 P HA -0.001 nan 4.420 nan 0.000 0.265 38 P C -0.057 177.227 177.300 -0.027 0.000 1.193 38 P CA 0.136 63.273 63.100 0.061 0.000 0.765 38 P CB 0.650 32.407 31.700 0.095 0.000 0.823 39 R N 1.625 122.068 120.500 -0.095 0.000 2.240 39 R HA 0.053 4.392 4.340 -0.001 0.000 0.203 39 R C 0.531 176.486 176.300 -0.574 0.000 1.011 39 R CA 0.743 56.648 56.100 -0.325 0.000 1.007 39 R CB -0.092 29.952 30.300 -0.426 0.000 0.911 39 R HN 0.669 nan 8.270 nan 0.000 0.468 40 H N -0.273 118.813 119.070 0.026 0.000 2.946 40 H HA 0.248 4.803 4.556 -0.001 0.000 0.365 40 H C -0.449 174.894 175.328 0.025 0.000 1.197 40 H CA -0.856 55.205 56.048 0.022 0.000 1.131 40 H CB 1.405 31.178 29.762 0.019 0.000 1.849 40 H HN -0.186 nan 8.280 nan 0.000 0.555 41 Q N 0.967 120.857 119.800 0.150 0.000 2.267 41 Q HA 0.548 4.888 4.340 -0.001 0.000 0.255 41 Q C 0.579 176.628 176.000 0.081 0.000 0.923 41 Q CA -0.297 55.558 55.803 0.087 0.000 0.925 41 Q CB 1.701 30.475 28.738 0.060 0.000 1.195 41 Q HN 0.969 nan 8.270 nan 0.000 0.417 42 G N -0.174 108.666 108.800 0.068 0.000 2.317 42 G HA2 0.450 4.409 3.960 -0.001 0.000 0.293 42 G HA3 0.450 4.409 3.960 -0.001 0.000 0.293 42 G C -1.414 173.522 174.900 0.059 0.000 1.287 42 G CA -0.082 45.052 45.100 0.056 0.000 0.850 42 G HN 0.668 nan 8.290 nan 0.000 0.515 43 V N -2.938 117.009 119.914 0.054 0.000 3.130 43 V HA 0.886 5.006 4.120 -0.001 0.000 0.310 43 V C -0.101 176.030 176.094 0.061 0.000 1.158 43 V CA -1.352 60.983 62.300 0.059 0.000 1.029 43 V CB 2.016 33.863 31.823 0.041 0.000 1.057 43 V HN 0.867 nan 8.190 nan 0.000 0.436 44 M N 1.834 121.479 119.600 0.075 0.000 2.274 44 M HA 0.446 4.926 4.480 -0.001 0.000 0.344 44 M C -0.024 176.303 176.300 0.044 0.000 1.161 44 M CA -0.531 54.806 55.300 0.061 0.000 1.126 44 M CB 1.213 33.862 32.600 0.081 0.000 1.522 44 M HN 0.619 nan 8.290 nan 0.000 0.461 45 V N 2.695 122.628 119.914 0.032 0.000 2.557 45 V HA 0.215 4.335 4.120 -0.001 0.000 0.301 45 V C 1.364 177.474 176.094 0.027 0.000 1.026 45 V CA 1.656 63.971 62.300 0.025 0.000 1.137 45 V CB -0.055 31.779 31.823 0.018 0.000 0.917 45 V HN 1.167 nan 8.190 nan 0.000 0.484 46 G N 4.214 113.028 108.800 0.024 0.000 2.176 46 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.253 46 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.253 46 G C -0.102 174.814 174.900 0.026 0.000 0.979 46 G CA 0.165 45.278 45.100 0.023 0.000 0.641 46 G HN 0.457 nan 8.290 nan 0.000 0.530 47 M N 0.205 119.824 119.600 0.031 0.000 2.662 47 M HA 0.687 5.167 4.480 -0.001 0.000 0.310 47 M C 0.871 177.186 176.300 0.026 0.000 1.204 47 M CA -0.742 54.578 55.300 0.034 0.000 0.891 47 M CB 1.101 33.734 32.600 0.054 0.000 1.732 47 M HN 0.330 nan 8.290 nan 0.000 0.467 48 G N 0.300 109.109 108.800 0.016 0.000 2.547 48 G HA2 0.419 4.378 3.960 -0.001 0.000 0.291 48 G HA3 0.419 4.378 3.960 -0.001 0.000 0.291 48 G C -0.567 174.335 174.900 0.003 0.000 1.211 48 G CA -0.294 44.810 45.100 0.007 0.000 0.950 48 G HN 0.648 nan 8.290 nan 0.000 0.504 49 Q N -0.058 119.741 119.800 -0.002 0.000 2.300 49 Q HA 0.194 4.533 4.340 -0.001 0.000 0.280 49 Q C -0.160 175.813 176.000 -0.046 0.000 1.033 49 Q CA 0.793 56.591 55.803 -0.007 0.000 0.903 49 Q CB 0.434 29.169 28.738 -0.003 0.000 1.195 49 Q HN 0.325 nan 8.270 nan 0.000 0.386 50 K N 3.307 123.657 120.400 -0.083 0.000 2.207 50 K HA 0.137 4.456 4.320 -0.001 0.000 0.255 50 K C -0.066 176.426 176.600 -0.179 0.000 0.941 50 K CA -0.279 55.891 56.287 -0.196 0.000 0.825 50 K CB 1.386 33.619 32.500 -0.444 0.000 1.119 50 K HN 0.871 nan 8.250 nan 0.000 0.430 51 D N -0.009 120.290 120.400 -0.168 0.000 2.249 51 D HA -0.080 4.560 4.640 -0.001 0.000 0.205 51 D C 0.245 176.470 176.300 -0.125 0.000 0.962 51 D CA 0.393 54.324 54.000 -0.114 0.000 0.860 51 D CB 0.412 41.159 40.800 -0.088 0.000 0.955 51 D HN 0.375 nan 8.370 nan 0.000 0.505 52 S N -1.543 114.029 115.700 -0.213 0.000 2.567 52 S HA 0.536 5.005 4.470 -0.001 0.000 0.270 52 S C -1.592 172.822 174.600 -0.311 0.000 1.152 52 S CA -1.024 57.077 58.200 -0.164 0.000 0.835 52 S CB 1.185 64.334 63.200 -0.085 0.000 1.115 52 S HN 0.105 nan 8.310 nan 0.000 0.459 53 Y N -0.264 119.999 120.300 -0.062 0.000 2.524 53 Y HA 0.776 5.326 4.550 0.000 0.000 0.344 53 Y C -0.195 175.612 175.900 -0.155 0.000 1.012 53 Y CA -0.910 57.136 58.100 -0.091 0.000 1.068 53 Y CB 2.168 40.583 38.460 -0.075 0.000 1.249 53 Y HN 0.673 nan 8.280 nan 0.000 0.468 54 V N 1.336 121.179 119.914 -0.118 0.000 2.823 54 V HA 0.806 4.925 4.120 -0.001 0.000 0.312 54 V C 0.381 176.257 176.094 -0.363 0.000 1.072 54 V CA -0.231 61.889 62.300 -0.300 0.000 0.937 54 V CB 1.155 32.660 31.823 -0.530 0.000 1.013 54 V HN 1.096 nan 8.190 nan 0.000 0.430 55 G N 3.308 112.017 108.800 -0.150 0.000 2.528 55 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.262 55 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.262 55 G C 0.494 175.390 174.900 -0.007 0.000 1.200 55 G CA 0.546 45.658 45.100 0.020 0.000 0.951 55 G HN 0.635 nan 8.290 nan 0.000 0.566 56 D N 0.397 120.812 120.400 0.025 0.000 2.133 56 D HA -0.086 4.554 4.640 -0.001 0.000 0.195 56 D C 2.104 178.388 176.300 -0.028 0.000 0.997 56 D CA 1.673 55.684 54.000 0.018 0.000 0.840 56 D CB -0.166 40.655 40.800 0.035 0.000 0.947 56 D HN 0.619 nan 8.370 nan 0.000 0.452 57 E N -0.016 120.161 120.200 -0.038 0.000 2.208 57 E HA -0.048 4.302 4.350 -0.001 0.000 0.193 57 E C 1.957 178.456 176.600 -0.169 0.000 0.988 57 E CA 0.511 56.864 56.400 -0.079 0.000 0.828 57 E CB 0.143 29.852 29.700 0.014 0.000 0.763 57 E HN 0.164 nan 8.360 nan 0.000 0.478 58 A N 0.810 123.575 122.820 -0.092 0.000 1.898 58 A HA -0.226 4.094 4.320 -0.001 0.000 0.216 58 A C 2.087 179.605 177.584 -0.110 0.000 1.181 58 A CA 1.577 53.557 52.037 -0.094 0.000 0.620 58 A CB -0.440 18.528 19.000 -0.054 0.000 0.819 58 A HN 0.213 nan 8.150 nan 0.000 0.442 59 Q N 0.418 120.169 119.800 -0.082 0.000 2.079 59 Q HA -0.076 4.264 4.340 -0.001 0.000 0.200 59 Q C 2.025 177.988 176.000 -0.062 0.000 0.974 59 Q CA 2.403 58.172 55.803 -0.058 0.000 0.840 59 Q CB -0.636 28.085 28.738 -0.029 0.000 0.898 59 Q HN 0.476 nan 8.270 nan 0.000 0.430 60 S N -0.052 115.601 115.700 -0.079 0.000 2.447 60 S HA 0.007 4.476 4.470 -0.001 0.000 0.233 60 S C 1.070 175.603 174.600 -0.112 0.000 1.006 60 S CA 1.031 59.184 58.200 -0.079 0.000 0.957 60 S CB -0.015 63.139 63.200 -0.076 0.000 0.773 60 S HN 0.360 nan 8.310 nan 0.000 0.507 61 K N 0.798 121.091 120.400 -0.178 0.000 2.414 61 K HA 0.155 4.475 4.320 -0.001 0.000 0.204 61 K C 1.645 178.158 176.600 -0.145 0.000 1.026 61 K CA -0.230 55.926 56.287 -0.218 0.000 1.108 61 K CB 0.363 32.586 32.500 -0.462 0.000 0.855 61 K HN 0.317 nan 8.250 nan 0.000 0.517 62 R N 0.122 120.566 120.500 -0.093 0.000 2.170 62 R HA -0.105 4.235 4.340 -0.001 0.000 0.242 62 R C 1.808 178.095 176.300 -0.022 0.000 1.145 62 R CA 1.702 57.771 56.100 -0.051 0.000 0.984 62 R CB -0.819 29.465 30.300 -0.028 0.000 0.869 62 R HN 0.099 nan 8.270 nan 0.000 0.455 63 G N 2.374 111.163 108.800 -0.019 0.000 2.462 63 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.220 63 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.220 63 G C 1.462 176.381 174.900 0.031 0.000 1.121 63 G CA 1.001 46.105 45.100 0.007 0.000 0.758 63 G HN 0.590 nan 8.290 nan 0.000 0.559 64 I N -2.198 118.388 120.570 0.027 0.000 3.974 64 I HA 0.499 4.669 4.170 -0.001 0.000 0.334 64 I C -0.096 176.058 176.117 0.061 0.000 1.437 64 I CA -0.411 60.938 61.300 0.081 0.000 1.113 64 I CB 0.185 38.236 38.000 0.084 0.000 1.063 64 I HN -0.146 nan 8.210 nan 0.000 0.400 65 L N 0.176 121.415 121.223 0.027 0.000 2.303 65 L HA 0.618 4.958 4.340 -0.001 0.000 0.266 65 L C -0.247 176.626 176.870 0.006 0.000 1.011 65 L CA -0.755 54.099 54.840 0.023 0.000 0.818 65 L CB 2.057 44.131 42.059 0.025 0.000 1.326 65 L HN -0.082 nan 8.230 nan 0.000 0.435 66 T N 2.525 117.078 114.554 -0.001 0.000 2.749 66 T HA 0.539 4.888 4.350 -0.001 0.000 0.287 66 T C -0.175 174.525 174.700 -0.001 0.000 0.970 66 T CA -0.391 61.707 62.100 -0.003 0.000 0.980 66 T CB 0.642 69.501 68.868 -0.014 0.000 0.924 66 T HN 0.227 nan 8.240 nan 0.000 0.456 67 L N 3.667 124.893 121.223 0.005 0.000 2.343 67 L HA 0.587 4.926 4.340 -0.001 0.000 0.275 67 L C 0.392 177.266 176.870 0.008 0.000 1.056 67 L CA -0.788 54.044 54.840 -0.013 0.000 0.804 67 L CB 1.023 43.074 42.059 -0.014 0.000 1.203 67 L HN 0.389 nan 8.230 nan 0.000 0.440 68 K N 2.486 122.861 120.400 -0.040 0.000 2.443 68 K HA 0.401 4.721 4.320 -0.001 0.000 0.252 68 K C -1.696 174.860 176.600 -0.073 0.000 0.933 68 K CA -0.795 55.493 56.287 0.002 0.000 0.792 68 K CB 2.389 34.877 32.500 -0.019 0.000 1.185 68 K HN 0.262 nan 8.250 nan 0.000 0.425 69 Y N 2.289 122.549 120.300 -0.066 0.000 2.454 69 Y HA 0.181 4.730 4.550 -0.001 0.000 0.345 69 Y C -1.614 174.215 175.900 -0.119 0.000 0.970 69 Y CA -2.103 55.946 58.100 -0.085 0.000 1.204 69 Y CB 0.863 39.278 38.460 -0.075 0.000 1.122 69 Y HN 0.488 nan 8.280 nan 0.000 0.514 70 P HA -0.011 nan 4.420 nan 0.000 0.233 70 P C -0.268 176.917 177.300 -0.192 0.000 1.167 70 P CA 1.219 64.222 63.100 -0.162 0.000 0.770 70 P CB 0.534 32.084 31.700 -0.250 0.000 0.837 71 I N -0.140 120.365 120.570 -0.108 0.000 2.389 71 I HA 0.267 4.436 4.170 -0.001 0.000 0.288 71 I C 0.453 176.543 176.117 -0.044 0.000 0.999 71 I CA -0.598 60.636 61.300 -0.110 0.000 1.129 71 I CB 2.097 40.032 38.000 -0.108 0.000 1.288 71 I HN -0.162 nan 8.210 nan 0.000 0.444 75 I N 2.466 123.030 120.570 -0.010 0.000 2.377 75 I HA 0.456 4.625 4.170 -0.001 0.000 0.293 75 I C 0.292 176.345 176.117 -0.105 0.000 0.987 75 I CA -1.351 59.935 61.300 -0.024 0.000 1.185 75 I CB 1.427 39.427 38.000 0.001 0.000 1.341 75 I HN -0.041 nan 8.210 nan 0.000 0.455 76 I N 5.657 126.120 120.570 -0.178 0.000 2.587 76 I HA -0.025 4.144 4.170 -0.001 0.000 0.284 76 I C 1.361 177.195 176.117 -0.471 0.000 1.134 76 I CA 0.446 61.483 61.300 -0.439 0.000 1.410 76 I CB 0.520 38.054 38.000 -0.776 0.000 1.392 76 I HN 0.745 nan 8.210 nan 0.000 0.545 77 T N 0.693 114.994 114.554 -0.422 0.000 2.975 77 T HA 0.126 4.475 4.350 -0.001 0.000 0.261 77 T C 0.498 175.016 174.700 -0.302 0.000 0.984 77 T CA -0.286 61.650 62.100 -0.274 0.000 0.911 77 T CB 0.162 68.954 68.868 -0.127 0.000 1.127 77 T HN 0.496 nan 8.240 nan 0.000 0.514 78 N N -0.304 118.141 118.700 -0.425 0.000 2.540 78 N HA 0.241 4.980 4.740 -0.001 0.000 0.275 78 N C -0.736 174.556 175.510 -0.364 0.000 1.053 78 N CA -0.532 52.352 53.050 -0.276 0.000 0.876 78 N CB 1.238 39.641 38.487 -0.141 0.000 1.284 78 N HN 0.263 nan 8.380 nan 0.000 0.518 79 W N 1.795 123.095 121.300 -0.001 0.000 2.476 79 W HA 0.058 4.717 4.660 -0.000 0.000 0.281 79 W C 1.588 178.118 176.519 0.020 0.000 1.230 79 W CA 0.124 57.478 57.345 0.015 0.000 1.287 79 W CB 0.363 29.861 29.460 0.064 0.000 1.108 79 W HN 0.481 nan 8.180 nan 0.000 0.567 80 D N 0.238 120.754 120.400 0.194 0.000 2.117 80 D HA -0.161 4.478 4.640 -0.001 0.000 0.198 80 D C 1.455 177.792 176.300 0.061 0.000 0.982 80 D CA 1.452 55.529 54.000 0.129 0.000 0.828 80 D CB -0.488 40.364 40.800 0.086 0.000 0.967 80 D HN 0.120 nan 8.370 nan 0.000 0.464 81 D N 0.038 120.432 120.400 -0.010 0.000 2.144 81 D HA -0.098 4.542 4.640 -0.001 0.000 0.200 81 D C 1.980 178.208 176.300 -0.120 0.000 0.978 81 D CA 0.456 54.419 54.000 -0.062 0.000 0.833 81 D CB -0.148 40.595 40.800 -0.094 0.000 0.961 81 D HN 0.110 nan 8.370 nan 0.000 0.470 82 M N 0.872 120.345 119.600 -0.211 0.000 2.229 82 M HA -0.088 4.391 4.480 -0.001 0.000 0.264 82 M C 1.809 177.908 176.300 -0.336 0.000 1.063 82 M CA 1.349 56.372 55.300 -0.463 0.000 1.114 82 M CB -0.092 32.084 32.600 -0.706 0.000 1.387 82 M HN -0.089 nan 8.290 nan 0.000 0.420 83 E N -0.262 119.984 120.200 0.076 0.000 2.110 83 E HA -0.230 4.120 4.350 -0.001 0.000 0.193 83 E C 1.787 178.644 176.600 0.428 0.000 0.988 83 E CA 1.266 57.930 56.400 0.440 0.000 0.804 83 E CB 0.034 29.969 29.700 0.392 0.000 0.745 83 E HN 0.529 nan 8.360 nan 0.000 0.458 84 K N 0.272 120.795 120.400 0.204 0.000 2.057 84 K HA -0.138 4.182 4.320 -0.001 0.000 0.207 84 K C 2.228 178.956 176.600 0.212 0.000 1.049 84 K CA 1.306 57.704 56.287 0.185 0.000 0.931 84 K CB -0.138 32.397 32.500 0.058 0.000 0.714 84 K HN 0.272 nan 8.250 nan 0.000 0.440 85 I N -0.244 120.364 120.570 0.063 0.000 2.226 85 I HA -0.263 3.907 4.170 -0.001 0.000 0.245 85 I C 2.166 178.375 176.117 0.153 0.000 1.100 85 I CA 1.137 62.471 61.300 0.056 0.000 1.374 85 I CB -0.332 37.575 38.000 -0.156 0.000 1.057 85 I HN 0.323 nan 8.210 nan 0.000 0.413 86 W N 0.703 122.058 121.300 0.090 0.000 2.381 86 W HA -0.179 4.481 4.660 -0.001 0.000 0.301 86 W C 2.653 179.033 176.519 -0.232 0.000 1.205 86 W CA 1.420 58.618 57.345 -0.244 0.000 1.285 86 W CB -1.327 27.965 29.460 -0.280 0.000 1.133 86 W HN 0.327 nan 8.180 nan 0.000 0.521 87 H N -1.241 118.091 119.070 0.438 0.000 2.319 87 H HA -0.254 4.301 4.556 -0.001 0.000 0.299 87 H C 2.289 177.881 175.328 0.440 0.000 1.092 87 H CA 2.727 59.140 56.048 0.609 0.000 1.302 87 H CB -0.465 29.685 29.762 0.646 0.000 1.373 87 H HN 0.079 nan 8.280 nan 0.000 0.497 88 H N -0.683 118.598 119.070 0.352 0.000 2.352 88 H HA -0.115 4.440 4.556 -0.001 0.000 0.299 88 H C 2.091 177.419 175.328 0.000 0.000 1.097 88 H CA 2.322 58.461 56.048 0.152 0.000 1.311 88 H CB -0.350 29.439 29.762 0.044 0.000 1.377 88 H HN 0.367 nan 8.280 nan 0.000 0.504 89 T N 0.289 114.868 114.554 0.042 0.000 2.622 89 T HA -0.155 4.194 4.350 -0.001 0.000 0.266 89 T C 1.646 176.212 174.700 -0.223 0.000 1.047 89 T CA 1.609 63.662 62.100 -0.078 0.000 1.159 89 T CB -0.509 68.307 68.868 -0.087 0.000 0.863 89 T HN 0.165 nan 8.240 nan 0.000 0.422 90 F N 0.360 120.192 119.950 -0.196 0.000 2.046 90 F HA -0.008 4.519 4.527 -0.000 0.000 0.297 90 F C 2.232 177.783 175.800 -0.416 0.000 1.123 90 F CA 0.872 58.627 58.000 -0.409 0.000 1.199 90 F CB -1.125 37.474 39.000 -0.669 0.000 0.972 90 F HN 0.202 nan 8.300 nan 0.000 0.474 91 Y N -0.803 119.474 120.300 -0.038 0.000 2.365 91 Y HA -0.007 4.543 4.550 -0.001 0.000 0.293 91 Y C 2.041 177.867 175.900 -0.123 0.000 1.119 91 Y CA 1.195 59.236 58.100 -0.097 0.000 1.203 91 Y CB -0.769 37.569 38.460 -0.205 0.000 1.026 91 Y HN 0.090 nan 8.280 nan 0.000 0.549 92 N N -0.974 117.667 118.700 -0.098 0.000 2.436 92 N HA -0.066 4.674 4.740 -0.001 0.000 0.178 92 N C 1.519 176.849 175.510 -0.300 0.000 1.026 92 N CA 0.625 53.528 53.050 -0.244 0.000 0.880 92 N CB 0.223 38.421 38.487 -0.482 0.000 1.061 92 N HN 0.174 nan 8.380 nan 0.000 0.434 93 E N 0.976 120.944 120.200 -0.387 0.000 2.045 93 E HA 0.052 4.401 4.350 -0.001 0.000 0.190 93 E C 1.896 178.429 176.600 -0.111 0.000 0.968 93 E CA 0.669 56.912 56.400 -0.260 0.000 0.813 93 E CB 0.011 29.538 29.700 -0.288 0.000 0.780 93 E HN 0.319 nan 8.360 nan 0.000 0.455 94 L N 0.071 121.232 121.223 -0.103 0.000 2.375 94 L HA 0.132 4.472 4.340 -0.001 0.000 0.215 94 L C 0.248 177.140 176.870 0.037 0.000 1.108 94 L CA 0.077 54.890 54.840 -0.045 0.000 0.830 94 L CB -0.135 41.808 42.059 -0.194 0.000 0.959 94 L HN 0.030 nan 8.230 nan 0.000 0.457 95 R N 0.164 120.656 120.500 -0.013 0.000 3.209 95 R HA -0.126 4.213 4.340 -0.001 0.000 0.252 95 R C -0.685 175.635 176.300 0.033 0.000 0.958 95 R CA 0.480 56.593 56.100 0.021 0.000 0.651 95 R CB -2.164 28.161 30.300 0.040 0.000 1.142 95 R HN 0.324 nan 8.270 nan 0.000 0.441 96 V N -3.505 116.381 119.914 -0.048 0.000 3.074 96 V HA 0.955 5.074 4.120 -0.001 0.000 0.314 96 V C 0.159 176.134 176.094 -0.199 0.000 1.117 96 V CA -0.722 61.551 62.300 -0.045 0.000 1.014 96 V CB 2.363 34.096 31.823 -0.149 0.000 1.057 96 V HN 0.249 nan 8.190 nan 0.000 0.438 97 A N 2.636 125.416 122.820 -0.067 0.000 2.260 97 A HA 0.737 5.057 4.320 -0.001 0.000 0.312 97 A C -1.289 176.182 177.584 -0.189 0.000 1.321 97 A CA -1.606 50.338 52.037 -0.155 0.000 0.928 97 A CB 0.553 19.552 19.000 -0.001 0.000 1.158 97 A HN 0.800 nan 8.150 nan 0.000 0.542 98 P HA -0.188 nan 4.420 nan 0.000 0.222 98 P C 0.922 178.034 177.300 -0.313 0.000 1.147 98 P CA 1.081 63.767 63.100 -0.689 0.000 0.790 98 P CB 0.218 30.999 31.700 -1.531 0.000 0.780 99 E N 1.415 121.507 120.200 -0.179 0.000 2.409 99 E HA -0.177 4.173 4.350 -0.001 0.000 0.198 99 E C 1.113 177.630 176.600 -0.138 0.000 1.024 99 E CA 0.858 57.194 56.400 -0.108 0.000 0.861 99 E CB -0.581 29.093 29.700 -0.043 0.000 0.788 99 E HN 0.538 nan 8.360 nan 0.000 0.521 100 E N 0.436 120.515 120.200 -0.201 0.000 2.501 100 E HA 0.087 4.436 4.350 -0.001 0.000 0.200 100 E C -0.271 175.959 176.600 -0.617 0.000 1.016 100 E CA -0.318 55.866 56.400 -0.359 0.000 0.921 100 E CB 0.014 29.492 29.700 -0.370 0.000 1.034 100 E HN 0.234 nan 8.360 nan 0.000 0.468 101 H N 1.197 120.167 119.070 -0.166 0.000 2.840 101 H HA 0.317 4.873 4.556 -0.001 0.000 0.340 101 H C -2.709 172.469 175.328 -0.249 0.000 1.004 101 H CA -2.216 53.729 56.048 -0.170 0.000 1.288 101 H CB 1.863 31.553 29.762 -0.119 0.000 1.607 101 H HN 0.003 nan 8.280 nan 0.000 0.522 102 P HA 0.003 nan 4.420 nan 0.000 0.265 102 P C -0.290 176.816 177.300 -0.325 0.000 1.193 102 P CA 0.412 63.173 63.100 -0.565 0.000 0.765 102 P CB 0.615 31.574 31.700 -1.235 0.000 0.823 103 T N 3.975 118.439 114.554 -0.150 0.000 2.840 103 T HA 0.435 4.784 4.350 -0.001 0.000 0.287 103 T C -0.456 174.426 174.700 0.304 0.000 0.991 103 T CA -0.490 61.649 62.100 0.065 0.000 0.964 103 T CB 0.475 69.339 68.868 -0.007 0.000 0.954 103 T HN 0.231 nan 8.240 nan 0.000 0.438 104 L N 5.329 126.760 121.223 0.348 0.000 2.275 104 L HA 0.657 4.996 4.340 -0.001 0.000 0.288 104 L C -1.198 175.732 176.870 0.100 0.000 1.046 104 L CA -0.636 54.384 54.840 0.300 0.000 0.805 104 L CB 0.379 42.555 42.059 0.195 0.000 1.193 104 L HN 0.547 nan 8.230 nan 0.000 0.426 105 L N 3.656 124.922 121.223 0.071 0.000 2.319 105 L HA 0.653 4.993 4.340 -0.001 0.000 0.267 105 L C 0.097 176.987 176.870 0.032 0.000 1.011 105 L CA -0.709 54.148 54.840 0.028 0.000 0.818 105 L CB 2.284 44.337 42.059 -0.011 0.000 1.316 105 L HN 0.613 nan 8.230 nan 0.000 0.432 106 T N -1.697 112.885 114.554 0.046 0.000 2.932 106 T HA 0.699 5.049 4.350 -0.001 0.000 0.289 106 T C -0.716 174.007 174.700 0.038 0.000 1.039 106 T CA -0.729 61.383 62.100 0.020 0.000 1.024 106 T CB 2.255 71.131 68.868 0.013 0.000 1.090 106 T HN 0.767 nan 8.240 nan 0.000 0.496 107 E N 0.481 120.683 120.200 0.003 0.000 2.429 107 E HA 0.671 5.020 4.350 -0.001 0.000 0.276 107 E C -0.865 175.715 176.600 -0.033 0.000 0.953 107 E CA -1.641 54.765 56.400 0.011 0.000 0.787 107 E CB 1.658 31.367 29.700 0.015 0.000 1.307 107 E HN 0.865 nan 8.360 nan 0.000 0.458 108 A N 1.602 124.401 122.820 -0.034 0.000 2.332 108 A HA 0.484 4.804 4.320 -0.001 0.000 0.258 108 A C -2.254 175.229 177.584 -0.170 0.000 1.087 108 A CA -1.341 50.639 52.037 -0.095 0.000 0.802 108 A CB -0.420 18.556 19.000 -0.039 0.000 1.042 108 A HN 0.491 nan 8.150 nan 0.000 0.489 109 P HA 0.132 nan 4.420 nan 0.000 0.264 109 P C 0.240 177.399 177.300 -0.235 0.000 1.179 109 P CA 0.548 63.443 63.100 -0.343 0.000 0.763 109 P CB 0.101 31.426 31.700 -0.625 0.000 0.806 110 L N -2.041 119.112 121.223 -0.118 0.000 4.429 110 L HA -0.286 4.053 4.340 -0.001 0.000 0.422 110 L C 0.586 177.450 176.870 -0.011 0.000 1.149 110 L CA 0.053 54.867 54.840 -0.042 0.000 0.972 110 L CB -1.984 40.067 42.059 -0.012 0.000 2.059 110 L HN 0.489 nan 8.230 nan 0.000 0.870 111 N N 1.874 120.563 118.700 -0.018 0.000 2.447 111 N HA 0.232 4.971 4.740 -0.001 0.000 0.263 111 N C -2.056 173.478 175.510 0.040 0.000 1.226 111 N CA -0.862 52.202 53.050 0.022 0.000 0.906 111 N CB 0.689 39.192 38.487 0.027 0.000 1.060 111 N HN -0.029 nan 8.380 nan 0.000 0.468 112 P HA 0.001 nan 4.420 nan 0.000 0.267 112 P C 0.471 177.813 177.300 0.069 0.000 1.200 112 P CA -0.103 63.036 63.100 0.065 0.000 0.772 112 P CB 0.583 32.332 31.700 0.081 0.000 0.855 113 K N 2.608 123.040 120.400 0.053 0.000 2.103 113 K HA -0.209 4.111 4.320 -0.001 0.000 0.207 113 K C 1.710 178.345 176.600 0.059 0.000 1.048 113 K CA 1.741 58.057 56.287 0.048 0.000 0.930 113 K CB -0.554 31.968 32.500 0.037 0.000 0.716 113 K HN 0.466 nan 8.250 nan 0.000 0.444 114 A N 1.007 123.864 122.820 0.062 0.000 1.972 114 A HA -0.213 4.107 4.320 -0.001 0.000 0.219 114 A C 1.845 179.473 177.584 0.074 0.000 1.169 114 A CA 1.907 53.976 52.037 0.053 0.000 0.635 114 A CB -0.814 18.216 19.000 0.051 0.000 0.810 114 A HN 0.589 nan 8.150 nan 0.000 0.446 115 N N -0.615 118.175 118.700 0.150 0.000 2.058 115 N HA -0.186 4.554 4.740 -0.001 0.000 0.191 115 N C 2.012 177.672 175.510 0.250 0.000 1.037 115 N CA 1.552 54.776 53.050 0.291 0.000 0.848 115 N CB -0.217 38.452 38.487 0.303 0.000 1.021 115 N HN 0.478 nan 8.380 nan 0.000 0.422 116 R N 0.647 121.244 120.500 0.161 0.000 2.096 116 R HA -0.111 4.228 4.340 -0.001 0.000 0.235 116 R C 1.576 177.931 176.300 0.091 0.000 1.127 116 R CA 1.538 57.712 56.100 0.124 0.000 0.968 116 R CB -0.069 30.269 30.300 0.062 0.000 0.861 116 R HN 0.421 nan 8.270 nan 0.000 0.440 117 E N -0.056 120.184 120.200 0.066 0.000 2.150 117 E HA -0.206 4.143 4.350 -0.001 0.000 0.193 117 E C 1.828 178.438 176.600 0.015 0.000 0.985 117 E CA 1.072 57.508 56.400 0.060 0.000 0.814 117 E CB 0.072 29.802 29.700 0.049 0.000 0.752 117 E HN 0.073 nan 8.360 nan 0.000 0.466 118 K N 1.176 121.518 120.400 -0.098 0.000 2.062 118 K HA -0.062 4.257 4.320 -0.001 0.000 0.205 118 K C 1.964 178.432 176.600 -0.219 0.000 1.051 118 K CA 1.128 57.213 56.287 -0.337 0.000 0.941 118 K CB -0.234 31.747 32.500 -0.865 0.000 0.719 118 K HN 0.041 nan 8.250 nan 0.000 0.440 119 M N 0.236 119.852 119.600 0.027 0.000 2.082 119 M HA -0.234 4.246 4.480 -0.001 0.000 0.258 119 M C 1.467 177.790 176.300 0.039 0.000 1.069 119 M CA 2.243 57.708 55.300 0.275 0.000 1.102 119 M CB -0.377 32.439 32.600 0.361 0.000 1.336 119 M HN 0.220 nan 8.290 nan 0.000 0.404 120 T N -0.058 114.504 114.554 0.014 0.000 2.746 120 T HA -0.232 4.117 4.350 -0.001 0.000 0.267 120 T C 1.641 176.301 174.700 -0.066 0.000 1.039 120 T CA 1.677 63.751 62.100 -0.042 0.000 1.142 120 T CB -0.333 68.600 68.868 0.108 0.000 0.866 120 T HN 0.546 nan 8.240 nan 0.000 0.444 121 Q N 0.334 120.161 119.800 0.046 0.000 2.124 121 Q HA -0.074 4.265 4.340 -0.001 0.000 0.202 121 Q C 2.297 178.308 176.000 0.018 0.000 0.977 121 Q CA 1.259 57.112 55.803 0.083 0.000 0.850 121 Q CB -0.262 28.563 28.738 0.144 0.000 0.901 121 Q HN 0.536 nan 8.270 nan 0.000 0.429 122 I N 0.231 120.821 120.570 0.033 0.000 2.315 122 I HA -0.274 3.896 4.170 -0.001 0.000 0.248 122 I C 2.422 178.596 176.117 0.095 0.000 1.117 122 I CA 0.642 62.007 61.300 0.109 0.000 1.404 122 I CB -0.183 38.013 38.000 0.327 0.000 1.071 122 I HN 0.312 nan 8.210 nan 0.000 0.419 123 M N -0.223 119.349 119.600 -0.048 0.000 2.086 123 M HA -0.178 4.301 4.480 -0.001 0.000 0.261 123 M C 2.371 178.566 176.300 -0.176 0.000 1.067 123 M CA 2.045 57.266 55.300 -0.132 0.000 1.116 123 M CB -0.960 31.371 32.600 -0.448 0.000 1.348 123 M HN 0.133 nan 8.290 nan 0.000 0.407 124 F N 0.744 120.570 119.950 -0.206 0.000 2.128 124 F HA -0.099 4.428 4.527 -0.001 0.000 0.295 124 F C 2.452 178.166 175.800 -0.144 0.000 1.100 124 F CA 1.158 58.989 58.000 -0.281 0.000 1.260 124 F CB -0.689 37.860 39.000 -0.752 0.000 1.009 124 F HN 0.276 nan 8.300 nan 0.000 0.476 125 E N -1.166 119.079 120.200 0.075 0.000 2.140 125 E HA -0.060 4.289 4.350 -0.001 0.000 0.191 125 E C 2.001 178.607 176.600 0.011 0.000 0.973 125 E CA 1.450 57.898 56.400 0.079 0.000 0.829 125 E CB -0.256 29.509 29.700 0.108 0.000 0.781 125 E HN 0.259 nan 8.360 nan 0.000 0.466 126 T N 0.422 114.942 114.554 -0.056 0.000 2.814 126 T HA 0.005 4.355 4.350 -0.001 0.000 0.254 126 T C 1.160 175.679 174.700 -0.302 0.000 1.037 126 T CA 0.750 62.709 62.100 -0.234 0.000 1.143 126 T CB -0.097 68.528 68.868 -0.405 0.000 0.866 126 T HN 0.030 nan 8.240 nan 0.000 0.431 127 F N 1.496 121.492 119.950 0.075 0.000 2.749 127 F HA 0.343 4.870 4.527 0.000 0.000 0.300 127 F C 0.841 176.605 175.800 -0.060 0.000 1.103 127 F CA -0.561 57.451 58.000 0.020 0.000 1.342 127 F CB -0.469 38.517 39.000 -0.024 0.000 1.098 127 F HN 0.042 nan 8.300 nan 0.000 0.586 128 N N 0.831 119.593 118.700 0.103 0.000 2.716 128 N HA -0.162 4.578 4.740 -0.001 0.000 0.250 128 N C -0.157 175.382 175.510 0.048 0.000 1.033 128 N CA 0.858 53.960 53.050 0.086 0.000 0.727 128 N CB -1.840 36.686 38.487 0.065 0.000 0.950 128 N HN 0.257 nan 8.380 nan 0.000 0.541 129 V N -1.784 118.124 119.914 -0.009 0.000 2.843 129 V HA 0.210 4.330 4.120 -0.001 0.000 0.305 129 V C -0.504 175.626 176.094 0.061 0.000 1.065 129 V CA -0.844 61.402 62.300 -0.089 0.000 1.116 129 V CB 0.913 32.590 31.823 -0.243 0.000 0.968 129 V HN -0.023 nan 8.190 nan 0.000 0.487 130 P HA 0.214 nan 4.420 nan 0.000 0.222 130 P C 0.311 177.690 177.300 0.131 0.000 1.153 130 P CA 1.566 64.691 63.100 0.041 0.000 0.798 130 P CB 0.390 32.044 31.700 -0.077 0.000 0.796 131 A N -0.818 122.038 122.820 0.060 0.000 2.608 131 A HA 0.773 5.093 4.320 -0.001 0.000 0.292 131 A C -0.988 176.609 177.584 0.022 0.000 1.066 131 A CA -0.586 51.523 52.037 0.120 0.000 0.676 131 A CB 1.032 19.962 19.000 -0.116 0.000 1.277 131 A HN 0.095 nan 8.150 nan 0.000 0.413 132 M N -0.452 119.326 119.600 0.296 0.000 2.949 132 M HA 0.858 5.338 4.480 -0.001 0.000 0.270 132 M C -1.320 175.353 176.300 0.621 0.000 1.221 132 M CA -0.558 54.961 55.300 0.365 0.000 0.818 132 M CB 1.461 33.986 32.600 -0.125 0.000 1.635 132 M HN 1.295 nan 8.290 nan 0.000 0.492 133 Y N -0.418 120.077 120.300 0.325 0.000 2.558 133 Y HA 0.763 5.312 4.550 -0.001 0.000 0.333 133 Y C -2.305 173.651 175.900 0.094 0.000 1.125 133 Y CA -0.963 57.245 58.100 0.180 0.000 1.039 133 Y CB 2.001 40.518 38.460 0.094 0.000 1.331 133 Y HN 0.729 nan 8.280 nan 0.000 0.456 134 V N 4.718 124.344 119.914 -0.480 0.000 2.444 134 V HA 0.892 5.011 4.120 -0.001 0.000 0.294 134 V C -0.413 175.422 176.094 -0.432 0.000 1.022 134 V CA -0.320 61.811 62.300 -0.283 0.000 0.850 134 V CB 1.101 32.822 31.823 -0.168 0.000 0.992 134 V HN 0.913 nan 8.190 nan 0.000 0.426 135 A N 5.260 127.998 122.820 -0.137 0.000 2.355 135 A HA 0.869 5.188 4.320 -0.001 0.000 0.324 135 A C -0.478 177.060 177.584 -0.076 0.000 1.117 135 A CA -0.753 51.256 52.037 -0.048 0.000 0.785 135 A CB 0.844 19.909 19.000 0.108 0.000 1.254 135 A HN 0.795 nan 8.150 nan 0.000 0.453 136 I N 2.312 122.821 120.570 -0.102 0.000 2.533 136 I HA -0.037 4.133 4.170 -0.001 0.000 0.284 136 I C 1.453 177.495 176.117 -0.125 0.000 1.109 136 I CA 0.092 61.320 61.300 -0.120 0.000 1.412 136 I CB 0.702 38.615 38.000 -0.146 0.000 1.396 136 I HN 0.904 nan 8.210 nan 0.000 0.543 137 Q N 4.904 124.646 119.800 -0.097 0.000 2.029 137 Q HA -0.298 4.042 4.340 -0.001 0.000 0.209 137 Q C 2.315 178.252 176.000 -0.104 0.000 0.999 137 Q CA 2.527 58.283 55.803 -0.078 0.000 0.857 137 Q CB -0.248 28.464 28.738 -0.043 0.000 0.926 137 Q HN 0.918 nan 8.270 nan 0.000 0.415 138 A N 0.052 122.802 122.820 -0.118 0.000 1.940 138 A HA -0.169 4.150 4.320 -0.001 0.000 0.219 138 A C 2.326 179.802 177.584 -0.181 0.000 1.176 138 A CA 1.612 53.579 52.037 -0.116 0.000 0.631 138 A CB -0.696 18.241 19.000 -0.104 0.000 0.814 138 A HN 0.248 nan 8.150 nan 0.000 0.446 139 V N 0.064 119.822 119.914 -0.261 0.000 2.427 139 V HA -0.225 3.895 4.120 -0.001 0.000 0.248 139 V C 2.511 178.198 176.094 -0.679 0.000 1.051 139 V CA 1.740 63.753 62.300 -0.479 0.000 1.048 139 V CB -0.735 30.793 31.823 -0.492 0.000 0.666 139 V HN 0.580 nan 8.190 nan 0.000 0.456 140 L N -0.227 120.750 121.223 -0.409 0.000 2.079 140 L HA -0.179 4.160 4.340 -0.001 0.000 0.210 140 L C 2.614 179.408 176.870 -0.127 0.000 1.081 140 L CA 1.651 56.341 54.840 -0.249 0.000 0.752 140 L CB -0.688 41.289 42.059 -0.137 0.000 0.896 140 L HN 0.302 nan 8.230 nan 0.000 0.433 141 S N -0.023 115.613 115.700 -0.106 0.000 2.368 141 S HA -0.159 4.311 4.470 -0.001 0.000 0.224 141 S C 1.862 176.453 174.600 -0.016 0.000 1.029 141 S CA 1.108 59.290 58.200 -0.031 0.000 0.988 141 S CB -0.275 62.913 63.200 -0.021 0.000 0.838 141 S HN 0.230 nan 8.310 nan 0.000 0.462 142 L N 1.046 122.228 121.223 -0.068 0.000 2.012 142 L HA -0.107 4.233 4.340 -0.001 0.000 0.210 142 L C 1.937 178.886 176.870 0.132 0.000 1.073 142 L CA 1.758 56.599 54.840 0.001 0.000 0.748 142 L CB -0.748 41.286 42.059 -0.042 0.000 0.891 142 L HN 0.428 nan 8.230 nan 0.000 0.431 143 Y N -0.882 119.402 120.300 -0.026 0.000 2.165 143 Y HA -0.317 4.232 4.550 -0.001 0.000 0.286 143 Y C 2.483 178.363 175.900 -0.034 0.000 1.155 143 Y CA 0.327 58.402 58.100 -0.041 0.000 1.164 143 Y CB -0.499 37.916 38.460 -0.075 0.000 0.978 143 Y HN 0.383 nan 8.280 nan 0.000 0.513 144 A N -0.062 122.844 122.820 0.144 0.000 2.070 144 A HA -0.191 4.129 4.320 -0.001 0.000 0.220 144 A C 2.146 179.775 177.584 0.074 0.000 1.159 144 A CA 1.744 53.832 52.037 0.085 0.000 0.656 144 A CB -0.733 18.312 19.000 0.074 0.000 0.800 144 A HN 0.460 nan 8.150 nan 0.000 0.453 145 S N -1.876 113.871 115.700 0.079 0.000 2.605 145 S HA 0.398 4.867 4.470 -0.001 0.000 0.217 145 S C 1.221 175.856 174.600 0.059 0.000 0.958 145 S CA 0.933 59.172 58.200 0.064 0.000 0.919 145 S CB -0.413 62.823 63.200 0.060 0.000 0.780 145 S HN 1.902 nan 8.310 nan 0.000 0.507 146 G N 1.084 109.921 108.800 0.060 0.000 2.147 146 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.244 146 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.244 146 G C -0.060 174.865 174.900 0.041 0.000 1.005 146 G CA -0.037 45.084 45.100 0.034 0.000 0.713 146 G HN 0.624 nan 8.290 nan 0.000 0.515 147 R N -0.976 119.574 120.500 0.082 0.000 2.740 147 R HA 0.668 5.007 4.340 -0.001 0.000 0.282 147 R C 1.126 177.511 176.300 0.142 0.000 0.969 147 R CA -0.063 56.090 56.100 0.087 0.000 0.918 147 R CB 1.305 31.657 30.300 0.086 0.000 1.175 147 R HN 0.267 nan 8.270 nan 0.000 0.464 148 T N -3.180 111.436 114.554 0.102 0.000 3.040 148 T HA 0.176 4.526 4.350 -0.001 0.000 0.266 148 T C 0.326 175.092 174.700 0.111 0.000 1.005 148 T CA -0.078 62.109 62.100 0.146 0.000 0.906 148 T CB 0.573 69.467 68.868 0.044 0.000 1.082 148 T HN 0.383 nan 8.240 nan 0.000 0.531 149 T N 0.977 115.585 114.554 0.090 0.000 2.916 149 T HA 0.742 5.092 4.350 -0.001 0.000 0.298 149 T C -0.222 174.533 174.700 0.092 0.000 1.031 149 T CA -0.243 61.917 62.100 0.101 0.000 0.993 149 T CB 1.786 70.724 68.868 0.117 0.000 1.045 149 T HN 0.674 nan 8.240 nan 0.000 0.454 150 G N 1.306 110.155 108.800 0.083 0.000 2.320 150 G HA2 0.445 4.405 3.960 -0.001 0.000 0.297 150 G HA3 0.445 4.405 3.960 -0.001 0.000 0.297 150 G C -2.163 172.755 174.900 0.029 0.000 1.344 150 G CA -0.813 44.321 45.100 0.056 0.000 0.851 150 G HN 0.843 nan 8.290 nan 0.000 0.567 151 I N 0.593 121.170 120.570 0.012 0.000 2.406 151 I HA 0.663 4.833 4.170 -0.001 0.000 0.290 151 I C -0.605 175.513 176.117 0.000 0.000 0.999 151 I CA -1.061 60.233 61.300 -0.010 0.000 1.124 151 I CB 1.627 39.602 38.000 -0.041 0.000 1.289 151 I HN 0.336 nan 8.210 nan 0.000 0.441 152 V N 7.806 127.715 119.914 -0.009 0.000 2.472 152 V HA 0.310 4.430 4.120 -0.001 0.000 0.290 152 V C -0.249 175.848 176.094 0.005 0.000 1.037 152 V CA -0.662 61.637 62.300 -0.002 0.000 0.908 152 V CB 1.629 33.440 31.823 -0.021 0.000 0.985 152 V HN 0.539 nan 8.190 nan 0.000 0.454 153 L N 4.505 125.737 121.223 0.015 0.000 2.265 153 L HA 0.608 4.947 4.340 -0.001 0.000 0.289 153 L C -0.619 176.261 176.870 0.016 0.000 1.033 153 L CA 0.269 55.117 54.840 0.013 0.000 0.814 153 L CB 1.115 43.182 42.059 0.013 0.000 1.203 153 L HN 0.653 nan 8.230 nan 0.000 0.423 154 D N 2.852 123.268 120.400 0.026 0.000 2.408 154 D HA 0.461 5.100 4.640 -0.001 0.000 0.243 154 D C -1.401 174.914 176.300 0.025 0.000 1.075 154 D CA 0.079 54.097 54.000 0.030 0.000 0.832 154 D CB 1.652 42.477 40.800 0.043 0.000 1.162 154 D HN 0.420 nan 8.370 nan 0.000 0.515 155 S N 2.288 117.993 115.700 0.009 0.000 2.733 155 S HA 0.749 5.218 4.470 -0.001 0.000 0.294 155 S C 0.072 174.669 174.600 -0.004 0.000 1.149 155 S CA -0.389 57.806 58.200 -0.009 0.000 1.034 155 S CB 0.873 64.064 63.200 -0.015 0.000 1.015 155 S HN 0.522 nan 8.310 nan 0.000 0.486 156 G N 2.567 111.362 108.800 -0.008 0.000 3.414 156 G HA2 0.270 4.229 3.960 -0.001 0.000 0.189 156 G HA3 0.270 4.229 3.960 -0.001 0.000 0.189 156 G C 0.088 174.980 174.900 -0.014 0.000 1.329 156 G CA -0.006 45.089 45.100 -0.007 0.000 0.851 156 G HN 0.611 nan 8.290 nan 0.000 0.671 157 D N -1.653 118.738 120.400 -0.014 0.000 2.338 157 D HA 0.192 4.831 4.640 -0.001 0.000 0.208 157 D C 1.956 178.231 176.300 -0.042 0.000 0.997 157 D CA 1.275 55.263 54.000 -0.019 0.000 0.880 157 D CB 0.283 41.082 40.800 -0.002 0.000 0.980 157 D HN 0.381 nan 8.370 nan 0.000 0.509 158 G N -0.555 108.217 108.800 -0.046 0.000 2.727 158 G HA2 0.335 4.294 3.960 -0.001 0.000 0.207 158 G HA3 0.335 4.294 3.960 -0.001 0.000 0.207 158 G C -0.259 174.591 174.900 -0.083 0.000 1.060 158 G CA 0.153 45.210 45.100 -0.071 0.000 0.814 158 G HN 0.179 nan 8.290 nan 0.000 0.576 159 V N 0.260 120.127 119.914 -0.078 0.000 3.087 159 V HA 0.730 4.849 4.120 -0.001 0.000 0.306 159 V C -1.480 174.529 176.094 -0.142 0.000 1.187 159 V CA -0.370 61.847 62.300 -0.137 0.000 0.999 159 V CB 2.418 34.156 31.823 -0.141 0.000 1.049 159 V HN 0.036 nan 8.190 nan 0.000 0.431 160 T N 3.991 118.403 114.554 -0.237 0.000 2.824 160 T HA 0.695 5.044 4.350 -0.001 0.000 0.282 160 T C -1.311 173.206 174.700 -0.305 0.000 0.993 160 T CA -0.226 61.766 62.100 -0.181 0.000 0.967 160 T CB 1.021 69.799 68.868 -0.149 0.000 0.960 160 T HN 0.810 nan 8.240 nan 0.000 0.441 161 H N 1.260 120.298 119.070 -0.053 0.000 2.747 161 H HA 0.511 5.067 4.556 -0.001 0.000 0.371 161 H C -0.460 174.835 175.328 -0.054 0.000 1.161 161 H CA -0.722 55.294 56.048 -0.054 0.000 1.167 161 H CB 1.416 31.149 29.762 -0.048 0.000 1.732 161 H HN 0.476 nan 8.280 nan 0.000 0.544 162 N N 0.601 119.349 118.700 0.079 0.000 2.400 162 N HA 0.496 5.236 4.740 -0.001 0.000 0.288 162 N C -1.568 173.945 175.510 0.005 0.000 1.024 162 N CA -0.500 52.562 53.050 0.020 0.000 0.894 162 N CB 1.938 40.414 38.487 -0.017 0.000 1.173 162 N HN 0.116 nan 8.380 nan 0.000 0.487 163 V N 3.708 123.610 119.914 -0.020 0.000 2.462 163 V HA 0.419 4.539 4.120 -0.001 0.000 0.288 163 V C -2.378 173.689 176.094 -0.046 0.000 1.020 163 V CA -1.528 60.744 62.300 -0.047 0.000 0.857 163 V CB 1.551 33.335 31.823 -0.066 0.000 1.013 163 V HN 0.599 nan 8.190 nan 0.000 0.431 164 P HA 0.554 nan 4.420 nan 0.000 0.285 164 P C -0.827 176.481 177.300 0.013 0.000 1.259 164 P CA -0.214 62.864 63.100 -0.037 0.000 0.794 164 P CB 1.328 32.981 31.700 -0.078 0.000 0.940 165 I N 3.278 123.881 120.570 0.055 0.000 2.499 165 I HA 0.320 4.489 4.170 -0.001 0.000 0.288 165 I C -1.001 175.231 176.117 0.191 0.000 1.048 165 I CA -0.920 60.442 61.300 0.103 0.000 1.062 165 I CB 1.969 39.989 38.000 0.034 0.000 1.238 165 I HN 0.279 nan 8.210 nan 0.000 0.426 166 Y N 5.983 126.345 120.300 0.102 0.000 2.326 166 Y HA 0.344 4.894 4.550 -0.001 0.000 0.331 166 Y C 0.197 176.174 175.900 0.129 0.000 0.962 166 Y CA -0.930 57.225 58.100 0.092 0.000 1.167 166 Y CB 0.866 39.364 38.460 0.063 0.000 1.148 166 Y HN 0.619 nan 8.280 nan 0.000 0.463 167 E N 4.574 124.580 120.200 -0.323 0.000 2.199 167 E HA -0.257 4.093 4.350 -0.001 0.000 0.208 167 E C 1.126 177.702 176.600 -0.040 0.000 1.310 167 E CA 1.374 57.609 56.400 -0.275 0.000 0.709 167 E CB -1.504 27.873 29.700 -0.539 0.000 1.127 167 E HN 1.295 nan 8.360 nan 0.000 0.354 168 G N -0.421 108.434 108.800 0.091 0.000 2.184 168 G HA2 -0.393 3.566 3.960 -0.001 0.000 0.264 168 G HA3 -0.393 3.566 3.960 -0.001 0.000 0.264 168 G C -0.118 174.860 174.900 0.130 0.000 0.975 168 G CA 0.544 45.759 45.100 0.193 0.000 0.642 168 G HN 0.452 nan 8.290 nan 0.000 0.536 169 Y N 1.700 122.029 120.300 0.049 0.000 2.417 169 Y HA 0.594 5.144 4.550 -0.001 0.000 0.336 169 Y C 0.619 176.555 175.900 0.059 0.000 0.961 169 Y CA -0.371 57.766 58.100 0.062 0.000 1.215 169 Y CB 0.845 39.357 38.460 0.087 0.000 1.120 169 Y HN 0.510 nan 8.280 nan 0.000 0.499 170 A N 6.838 129.679 122.820 0.034 0.000 2.450 170 A HA 0.358 4.677 4.320 -0.001 0.000 0.255 170 A C -0.761 176.959 177.584 0.227 0.000 1.096 170 A CA -0.386 51.694 52.037 0.071 0.000 0.778 170 A CB 0.004 18.968 19.000 -0.060 0.000 1.031 170 A HN 0.877 nan 8.150 nan 0.000 0.494 171 L N 5.573 126.895 121.223 0.164 0.000 2.288 171 L HA 0.259 4.598 4.340 -0.001 0.000 0.283 171 L C -1.271 175.610 176.870 0.018 0.000 1.072 171 L CA -1.557 53.378 54.840 0.159 0.000 0.862 171 L CB 1.364 43.445 42.059 0.037 0.000 1.245 171 L HN 0.622 nan 8.230 nan 0.000 0.432 172 P HA -0.181 nan 4.420 nan 0.000 0.221 172 P C 1.251 178.561 177.300 0.017 0.000 1.150 172 P CA 1.254 64.385 63.100 0.052 0.000 0.800 172 P CB -0.111 31.646 31.700 0.095 0.000 0.787 173 H N -0.069 119.015 119.070 0.024 0.000 2.518 173 H HA 0.161 4.717 4.556 -0.001 0.000 0.289 173 H C 1.207 176.530 175.328 -0.008 0.000 1.051 173 H CA 1.376 57.426 56.048 0.004 0.000 1.280 173 H CB -0.705 29.053 29.762 -0.006 0.000 1.380 173 H HN 0.094 nan 8.280 nan 0.000 0.566 174 A N 1.186 123.623 122.820 -0.638 0.000 2.390 174 A HA 0.299 4.619 4.320 -0.001 0.000 0.232 174 A C 1.016 178.475 177.584 -0.210 0.000 1.233 174 A CA -0.528 51.243 52.037 -0.443 0.000 0.907 174 A CB -0.021 18.641 19.000 -0.563 0.000 0.967 174 A HN 0.218 nan 8.150 nan 0.000 0.512 175 I N 1.907 122.391 120.570 -0.142 0.000 2.648 175 I HA 0.092 4.262 4.170 -0.001 0.000 0.284 175 I C -0.038 176.070 176.117 -0.015 0.000 1.153 175 I CA 0.419 61.684 61.300 -0.059 0.000 1.426 175 I CB 0.735 38.711 38.000 -0.040 0.000 1.381 175 I HN 0.220 nan 8.210 nan 0.000 0.571 176 M N 6.853 126.461 119.600 0.013 0.000 2.383 176 M HA 0.454 4.933 4.480 -0.001 0.000 0.325 176 M C -0.445 175.881 176.300 0.044 0.000 1.092 176 M CA -0.490 54.813 55.300 0.006 0.000 0.961 176 M CB 1.849 34.428 32.600 -0.036 0.000 1.672 176 M HN 0.543 nan 8.290 nan 0.000 0.438 177 R N 2.721 123.210 120.500 -0.019 0.000 2.534 177 R HA 0.728 5.067 4.340 -0.001 0.000 0.301 177 R C -2.062 174.118 176.300 -0.201 0.000 0.961 177 R CA -0.704 55.281 56.100 -0.192 0.000 0.871 177 R CB 1.631 31.858 30.300 -0.122 0.000 1.170 177 R HN 0.625 nan 8.270 nan 0.000 0.446 178 L N 3.916 124.978 121.223 -0.269 0.000 2.372 178 L HA 0.409 4.749 4.340 -0.001 0.000 0.274 178 L C -1.248 175.501 176.870 -0.203 0.000 0.988 178 L CA -0.261 54.463 54.840 -0.193 0.000 0.833 178 L CB 1.894 43.850 42.059 -0.171 0.000 1.236 178 L HN 0.627 nan 8.230 nan 0.000 0.410 179 D N 5.561 125.867 120.400 -0.158 0.000 2.845 179 D HA 0.306 4.946 4.640 -0.001 0.000 0.235 179 D C -0.905 175.320 176.300 -0.124 0.000 1.158 179 D CA 0.427 54.344 54.000 -0.139 0.000 0.990 179 D CB 0.019 40.754 40.800 -0.109 0.000 1.094 179 D HN 0.330 nan 8.370 nan 0.000 0.486 180 L N 0.328 121.471 121.223 -0.134 0.000 2.516 180 L HA 0.712 5.051 4.340 -0.001 0.000 0.267 180 L C -1.276 175.526 176.870 -0.112 0.000 0.957 180 L CA -0.458 54.309 54.840 -0.122 0.000 0.860 180 L CB 1.485 43.461 42.059 -0.139 0.000 1.265 180 L HN 0.086 nan 8.230 nan 0.000 0.403 181 A N 3.239 126.008 122.820 -0.085 0.000 4.642 181 A HA 0.698 5.018 4.320 -0.001 0.000 0.248 181 A C 0.862 178.432 177.584 -0.023 0.000 0.987 181 A CA 0.044 52.047 52.037 -0.056 0.000 0.622 181 A CB -0.371 18.595 19.000 -0.058 0.000 1.769 181 A HN 1.015 nan 8.150 nan 0.000 0.864 182 G N -0.366 108.432 108.800 -0.003 0.000 2.442 182 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.219 182 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.219 182 G C 1.454 176.359 174.900 0.009 0.000 1.141 182 G CA 1.441 46.557 45.100 0.026 0.000 0.763 182 G HN 0.708 nan 8.290 nan 0.000 0.554 183 R N 0.454 120.941 120.500 -0.022 0.000 2.081 183 R HA -0.076 4.263 4.340 -0.001 0.000 0.235 183 R C 2.113 178.397 176.300 -0.027 0.000 1.131 183 R CA 1.660 57.738 56.100 -0.036 0.000 0.960 183 R CB -0.265 29.987 30.300 -0.080 0.000 0.856 183 R HN 0.327 nan 8.270 nan 0.000 0.436 184 D N 0.495 120.876 120.400 -0.032 0.000 2.144 184 D HA -0.185 4.455 4.640 -0.001 0.000 0.199 184 D C 1.952 178.268 176.300 0.028 0.000 0.984 184 D CA 1.185 55.172 54.000 -0.020 0.000 0.834 184 D CB -0.015 40.753 40.800 -0.054 0.000 0.955 184 D HN 0.337 nan 8.370 nan 0.000 0.465 185 L N 0.758 122.004 121.223 0.038 0.000 2.109 185 L HA -0.094 4.246 4.340 -0.001 0.000 0.207 185 L C 2.641 179.565 176.870 0.090 0.000 1.086 185 L CA 0.878 55.774 54.840 0.093 0.000 0.760 185 L CB -0.697 41.420 42.059 0.097 0.000 0.910 185 L HN -0.026 nan 8.230 nan 0.000 0.437 186 T N -0.565 114.014 114.554 0.041 0.000 2.684 186 T HA -0.187 4.162 4.350 -0.001 0.000 0.267 186 T C 1.448 176.128 174.700 -0.033 0.000 1.036 186 T CA 1.650 63.743 62.100 -0.011 0.000 1.148 186 T CB -0.237 68.615 68.868 -0.026 0.000 0.863 186 T HN 0.303 nan 8.240 nan 0.000 0.436 187 D N -0.061 120.337 120.400 -0.003 0.000 2.144 187 D HA -0.077 4.563 4.640 -0.001 0.000 0.199 187 D C 1.706 178.030 176.300 0.039 0.000 0.984 187 D CA 0.898 54.898 54.000 -0.001 0.000 0.834 187 D CB -0.398 40.409 40.800 0.011 0.000 0.955 187 D HN 0.407 nan 8.370 nan 0.000 0.465 188 Y N 1.110 121.380 120.300 -0.050 0.000 2.200 188 Y HA -0.121 4.429 4.550 -0.001 0.000 0.290 188 Y C 2.099 177.967 175.900 -0.053 0.000 1.137 188 Y CA 0.749 58.827 58.100 -0.037 0.000 1.163 188 Y CB -0.496 37.955 38.460 -0.015 0.000 0.988 188 Y HN -0.082 nan 8.280 nan 0.000 0.518 189 L N 0.161 121.299 121.223 -0.141 0.000 2.046 189 L HA -0.220 4.120 4.340 -0.001 0.000 0.208 189 L C 2.536 179.241 176.870 -0.275 0.000 1.077 189 L CA 2.129 56.819 54.840 -0.249 0.000 0.747 189 L CB -0.805 41.158 42.059 -0.160 0.000 0.896 189 L HN 0.410 nan 8.230 nan 0.000 0.432 190 M N -0.865 118.579 119.600 -0.259 0.000 2.108 190 M HA -0.284 4.195 4.480 -0.001 0.000 0.261 190 M C 2.380 178.596 176.300 -0.139 0.000 1.066 190 M CA 2.017 57.133 55.300 -0.308 0.000 1.107 190 M CB -0.214 32.237 32.600 -0.249 0.000 1.356 190 M HN 0.267 nan 8.290 nan 0.000 0.406 191 K N 0.725 121.051 120.400 -0.123 0.000 2.009 191 K HA -0.205 4.115 4.320 -0.001 0.000 0.210 191 K C 1.777 178.304 176.600 -0.122 0.000 1.049 191 K CA 2.179 58.416 56.287 -0.083 0.000 0.929 191 K CB -0.505 31.962 32.500 -0.055 0.000 0.714 191 K HN 0.668 nan 8.250 nan 0.000 0.440 192 I N -1.630 118.776 120.570 -0.274 0.000 2.617 192 I HA -0.135 4.035 4.170 -0.001 0.000 0.256 192 I C 1.930 177.996 176.117 -0.085 0.000 1.167 192 I CA 0.807 61.957 61.300 -0.251 0.000 1.469 192 I CB -0.254 37.475 38.000 -0.451 0.000 1.098 192 I HN 0.055 nan 8.210 nan 0.000 0.436 193 L N 1.122 122.333 121.223 -0.020 0.000 2.093 193 L HA -0.112 4.228 4.340 -0.001 0.000 0.208 193 L C 2.711 179.779 176.870 0.330 0.000 1.085 193 L CA 1.647 56.618 54.840 0.218 0.000 0.755 193 L CB -0.745 41.462 42.059 0.248 0.000 0.904 193 L HN 0.286 nan 8.230 nan 0.000 0.435 194 T N -0.718 113.989 114.554 0.255 0.000 2.746 194 T HA -0.195 4.155 4.350 -0.001 0.000 0.267 194 T C 1.672 176.408 174.700 0.059 0.000 1.039 194 T CA 1.314 63.528 62.100 0.189 0.000 1.142 194 T CB -0.163 68.803 68.868 0.163 0.000 0.866 194 T HN 0.400 nan 8.240 nan 0.000 0.444 195 E N 0.558 120.768 120.200 0.018 0.000 2.153 195 E HA -0.140 4.210 4.350 -0.001 0.000 0.194 195 E C 2.373 178.945 176.600 -0.046 0.000 0.988 195 E CA 0.718 57.104 56.400 -0.024 0.000 0.811 195 E CB -0.102 29.572 29.700 -0.045 0.000 0.746 195 E HN 0.143 nan 8.360 nan 0.000 0.466 196 R N -0.065 120.414 120.500 -0.035 0.000 2.189 196 R HA -0.079 4.261 4.340 -0.001 0.000 0.223 196 R C 1.222 177.388 176.300 -0.224 0.000 1.092 196 R CA 1.550 57.594 56.100 -0.093 0.000 0.989 196 R CB -0.028 30.263 30.300 -0.014 0.000 0.876 196 R HN 0.256 nan 8.270 nan 0.000 0.457 197 G N -3.069 105.602 108.800 -0.216 0.000 2.227 197 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.168 197 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.168 197 G C -0.478 174.217 174.900 -0.342 0.000 1.006 197 G CA -0.163 44.772 45.100 -0.276 0.000 0.684 197 G HN 0.183 nan 8.290 nan 0.000 0.489 198 Y N 1.884 122.147 120.300 -0.061 0.000 2.299 198 Y HA 0.561 5.110 4.550 -0.001 0.000 0.335 198 Y C 1.073 176.795 175.900 -0.297 0.000 1.287 198 Y CA 0.046 58.027 58.100 -0.199 0.000 1.424 198 Y CB 1.245 39.596 38.460 -0.182 0.000 1.326 198 Y HN 0.433 nan 8.280 nan 0.000 0.567 199 S N 0.667 116.128 115.700 -0.398 0.000 2.547 199 S HA 0.760 5.229 4.470 -0.001 0.000 0.281 199 S C -1.494 172.685 174.600 -0.701 0.000 1.118 199 S CA -0.861 57.123 58.200 -0.360 0.000 0.947 199 S CB 0.614 63.724 63.200 -0.150 0.000 1.053 199 S HN 0.383 nan 8.310 nan 0.000 0.482 200 F N 2.557 122.528 119.950 0.035 0.000 2.676 200 F HA 0.478 5.004 4.527 -0.001 0.000 0.371 200 F C 0.568 176.376 175.800 0.014 0.000 1.141 200 F CA -0.757 57.254 58.000 0.019 0.000 1.133 200 F CB 1.422 40.425 39.000 0.005 0.000 1.376 200 F HN 0.472 nan 8.300 nan 0.000 0.491 201 V N -0.441 119.538 119.914 0.108 0.000 2.721 201 V HA -0.000 4.119 4.120 -0.001 0.000 0.236 201 V C 1.314 177.449 176.094 0.069 0.000 1.116 201 V CA 1.048 63.392 62.300 0.074 0.000 1.148 201 V CB 0.047 31.889 31.823 0.032 0.000 0.886 201 V HN 0.684 nan 8.190 nan 0.000 0.490 202 T N -1.437 113.152 114.554 0.058 0.000 2.802 202 T HA 0.019 4.369 4.350 -0.001 0.000 0.305 202 T C 1.250 175.987 174.700 0.062 0.000 1.053 202 T CA 0.585 62.714 62.100 0.049 0.000 1.058 202 T CB 1.006 69.896 68.868 0.038 0.000 0.988 202 T HN 0.302 nan 8.240 nan 0.000 0.539 203 T N 1.692 116.274 114.554 0.046 0.000 2.699 203 T HA -0.102 4.247 4.350 -0.001 0.000 0.268 203 T C 2.374 177.104 174.700 0.050 0.000 1.036 203 T CA 1.486 63.611 62.100 0.043 0.000 1.147 203 T CB -0.834 68.050 68.868 0.028 0.000 0.862 203 T HN 0.825 nan 8.240 nan 0.000 0.446 204 A N 1.502 124.351 122.820 0.049 0.000 1.898 204 A HA -0.098 4.221 4.320 -0.001 0.000 0.216 204 A C 2.244 179.879 177.584 0.085 0.000 1.181 204 A CA 1.452 53.522 52.037 0.055 0.000 0.620 204 A CB -0.488 18.539 19.000 0.045 0.000 0.819 204 A HN 0.564 nan 8.150 nan 0.000 0.442 205 E N -0.304 119.960 120.200 0.107 0.000 2.051 205 E HA -0.200 4.150 4.350 -0.001 0.000 0.192 205 E C 2.295 179.043 176.600 0.247 0.000 0.991 205 E CA 1.244 57.755 56.400 0.186 0.000 0.799 205 E CB -0.204 29.596 29.700 0.166 0.000 0.748 205 E HN 0.539 nan 8.360 nan 0.000 0.449 206 R N 0.769 121.371 120.500 0.170 0.000 2.120 206 R HA -0.142 4.197 4.340 -0.001 0.000 0.234 206 R C 2.201 178.499 176.300 -0.002 0.000 1.123 206 R CA 1.067 57.213 56.100 0.076 0.000 0.975 206 R CB -0.155 30.182 30.300 0.061 0.000 0.866 206 R HN 0.226 nan 8.270 nan 0.000 0.446 207 E N 0.706 120.923 120.200 0.028 0.000 2.208 207 E HA -0.113 4.237 4.350 -0.001 0.000 0.193 207 E C 1.847 178.447 176.600 -0.000 0.000 0.988 207 E CA 0.558 56.965 56.400 0.012 0.000 0.828 207 E CB 0.042 29.760 29.700 0.030 0.000 0.763 207 E HN 0.295 nan 8.360 nan 0.000 0.478 208 I N 0.266 120.851 120.570 0.024 0.000 2.335 208 I HA -0.276 3.894 4.170 -0.001 0.000 0.251 208 I C 2.091 178.133 176.117 -0.125 0.000 1.129 208 I CA 0.615 61.928 61.300 0.022 0.000 1.402 208 I CB -0.007 38.066 38.000 0.122 0.000 1.069 208 I HN 0.032 nan 8.210 nan 0.000 0.424 209 V N 0.516 120.302 119.914 -0.213 0.000 2.407 209 V HA -0.303 3.816 4.120 -0.001 0.000 0.248 209 V C 2.568 178.529 176.094 -0.223 0.000 1.055 209 V CA 1.921 64.011 62.300 -0.350 0.000 1.049 209 V CB -0.812 30.707 31.823 -0.506 0.000 0.662 209 V HN 0.432 nan 8.190 nan 0.000 0.455 210 R N 0.042 120.462 120.500 -0.133 0.000 2.096 210 R HA -0.222 4.117 4.340 -0.001 0.000 0.235 210 R C 2.076 178.335 176.300 -0.068 0.000 1.127 210 R CA 2.075 58.128 56.100 -0.078 0.000 0.968 210 R CB -0.328 29.949 30.300 -0.039 0.000 0.861 210 R HN 0.588 nan 8.270 nan 0.000 0.440 211 D N 0.028 120.390 120.400 -0.063 0.000 2.117 211 D HA -0.103 4.537 4.640 -0.001 0.000 0.198 211 D C 1.831 178.076 176.300 -0.092 0.000 0.982 211 D CA 1.143 55.134 54.000 -0.015 0.000 0.828 211 D CB 0.050 40.907 40.800 0.097 0.000 0.967 211 D HN 0.264 nan 8.370 nan 0.000 0.464 212 I N 0.285 120.661 120.570 -0.322 0.000 2.208 212 I HA -0.251 3.919 4.170 -0.001 0.000 0.245 212 I C 2.488 178.517 176.117 -0.148 0.000 1.097 212 I CA 1.013 62.054 61.300 -0.432 0.000 1.363 212 I CB -0.355 37.310 38.000 -0.558 0.000 1.051 212 I HN 0.056 nan 8.210 nan 0.000 0.413 213 K N 1.301 121.641 120.400 -0.100 0.000 2.063 213 K HA -0.218 4.102 4.320 -0.001 0.000 0.208 213 K C 1.888 178.523 176.600 0.058 0.000 1.048 213 K CA 1.736 58.035 56.287 0.021 0.000 0.928 213 K CB -0.011 32.509 32.500 0.032 0.000 0.713 213 K HN 0.376 nan 8.250 nan 0.000 0.442 214 E N -0.246 119.950 120.200 -0.007 0.000 2.285 214 E HA -0.097 4.252 4.350 -0.001 0.000 0.194 214 E C 1.720 178.321 176.600 0.001 0.000 0.997 214 E CA 0.784 57.158 56.400 -0.044 0.000 0.845 214 E CB 0.286 29.956 29.700 -0.050 0.000 0.782 214 E HN 0.279 nan 8.360 nan 0.000 0.491 215 K N -0.169 120.261 120.400 0.049 0.000 2.313 215 K HA 0.166 4.486 4.320 -0.001 0.000 0.197 215 K C 1.749 178.422 176.600 0.121 0.000 1.061 215 K CA 0.290 56.633 56.287 0.093 0.000 0.980 215 K CB 0.607 33.203 32.500 0.160 0.000 0.888 215 K HN 0.047 nan 8.250 nan 0.000 0.502 216 L N 0.142 121.441 121.223 0.127 0.000 2.672 216 L HA 0.184 4.524 4.340 -0.001 0.000 0.236 216 L C 0.642 177.665 176.870 0.256 0.000 1.092 216 L CA -0.205 54.736 54.840 0.168 0.000 0.887 216 L CB 0.638 42.771 42.059 0.123 0.000 1.168 216 L HN 0.088 nan 8.230 nan 0.000 0.502 217 C N 0.383 119.843 119.300 0.267 0.000 2.500 217 C HA 0.468 4.928 4.460 -0.001 0.000 0.367 217 C C -0.010 175.286 174.990 0.511 0.000 1.283 217 C CA -0.410 58.806 59.018 0.329 0.000 2.456 217 C CB 0.265 28.204 27.740 0.331 0.000 2.457 217 C HN 0.408 nan 8.230 nan 0.000 0.632 218 Y N -1.945 118.529 120.300 0.290 0.000 2.677 218 Y HA 0.665 5.215 4.550 -0.001 0.000 0.334 218 Y C -1.330 174.694 175.900 0.206 0.000 1.196 218 Y CA -1.312 56.953 58.100 0.274 0.000 1.059 218 Y CB 0.357 38.939 38.460 0.203 0.000 1.315 218 Y HN 0.278 nan 8.280 nan 0.000 0.455 219 V N 2.739 122.826 119.914 0.288 0.000 2.383 219 V HA 0.724 4.843 4.120 -0.001 0.000 0.275 219 V C 0.438 176.618 176.094 0.143 0.000 1.036 219 V CA -0.296 62.074 62.300 0.117 0.000 0.889 219 V CB 0.761 32.668 31.823 0.140 0.000 0.985 219 V HN 1.024 nan 8.190 nan 0.000 0.459 220 A N 4.189 127.017 122.820 0.015 0.000 2.425 220 A HA 0.409 4.729 4.320 -0.001 0.000 0.249 220 A C 0.886 178.427 177.584 -0.072 0.000 1.084 220 A CA -0.239 51.775 52.037 -0.040 0.000 0.781 220 A CB 0.330 19.184 19.000 -0.242 0.000 1.019 220 A HN 0.872 nan 8.150 nan 0.000 0.490 221 L N 0.767 121.951 121.223 -0.064 0.000 2.109 221 L HA 0.075 4.414 4.340 -0.001 0.000 0.207 221 L C 0.348 177.147 176.870 -0.118 0.000 1.086 221 L CA 1.904 56.684 54.840 -0.099 0.000 0.760 221 L CB -0.043 41.977 42.059 -0.066 0.000 0.910 221 L HN 0.739 nan 8.230 nan 0.000 0.437 222 D N -1.607 118.733 120.400 -0.100 0.000 2.421 222 D HA 0.020 4.660 4.640 -0.001 0.000 0.254 222 D C 0.649 176.917 176.300 -0.053 0.000 1.238 222 D CA -0.462 53.495 54.000 -0.072 0.000 0.919 222 D CB 0.701 41.456 40.800 -0.074 0.000 1.152 222 D HN 0.072 nan 8.370 nan 0.000 0.552 223 F N 3.792 123.669 119.950 -0.123 0.000 2.102 223 F HA -0.141 4.386 4.527 -0.001 0.000 0.298 223 F C 1.816 177.628 175.800 0.020 0.000 1.105 223 F CA 1.518 59.491 58.000 -0.045 0.000 1.239 223 F CB 0.395 39.412 39.000 0.029 0.000 0.991 223 F HN 0.325 nan 8.300 nan 0.000 0.474 224 E N 0.288 120.475 120.200 -0.021 0.000 2.077 224 E HA -0.232 4.118 4.350 -0.001 0.000 0.193 224 E C 2.079 178.588 176.600 -0.151 0.000 0.989 224 E CA 1.153 57.489 56.400 -0.107 0.000 0.800 224 E CB -0.892 28.831 29.700 0.038 0.000 0.746 224 E HN 0.601 nan 8.360 nan 0.000 0.452 225 N N 0.506 119.135 118.700 -0.119 0.000 2.120 225 N HA -0.195 4.544 4.740 -0.001 0.000 0.188 225 N C 1.802 177.208 175.510 -0.173 0.000 1.024 225 N CA 0.934 53.913 53.050 -0.118 0.000 0.852 225 N CB 0.056 38.486 38.487 -0.094 0.000 1.003 225 N HN 0.056 nan 8.380 nan 0.000 0.424 226 E N 0.505 120.530 120.200 -0.292 0.000 2.110 226 E HA -0.116 4.234 4.350 -0.001 0.000 0.193 226 E C 1.970 178.418 176.600 -0.253 0.000 0.988 226 E CA 1.045 57.168 56.400 -0.462 0.000 0.804 226 E CB 0.053 29.157 29.700 -0.993 0.000 0.745 226 E HN 0.241 nan 8.360 nan 0.000 0.458 227 M N -0.229 119.249 119.600 -0.203 0.000 2.117 227 M HA -0.087 4.393 4.480 -0.001 0.000 0.262 227 M C 2.288 178.576 176.300 -0.020 0.000 1.065 227 M CA 1.601 56.880 55.300 -0.035 0.000 1.114 227 M CB -1.128 31.327 32.600 -0.242 0.000 1.361 227 M HN 0.252 nan 8.290 nan 0.000 0.408 228 A N -0.253 122.529 122.820 -0.064 0.000 1.873 228 A HA -0.128 4.192 4.320 -0.001 0.000 0.215 228 A C 2.295 179.870 177.584 -0.016 0.000 1.186 228 A CA 2.201 54.217 52.037 -0.035 0.000 0.616 228 A CB -1.122 17.853 19.000 -0.042 0.000 0.823 228 A HN 0.469 nan 8.150 nan 0.000 0.442 229 T N 0.573 115.109 114.554 -0.029 0.000 2.684 229 T HA -0.113 4.237 4.350 -0.001 0.000 0.267 229 T C 2.169 176.892 174.700 0.038 0.000 1.036 229 T CA 1.803 63.898 62.100 -0.010 0.000 1.148 229 T CB -0.512 68.332 68.868 -0.040 0.000 0.863 229 T HN 0.610 nan 8.240 nan 0.000 0.436 230 A N 1.019 123.896 122.820 0.094 0.000 2.019 230 A HA 0.209 4.529 4.320 -0.001 0.000 0.219 230 A C 2.475 180.102 177.584 0.073 0.000 1.164 230 A CA 1.676 53.797 52.037 0.139 0.000 0.644 230 A CB -0.737 18.411 19.000 0.247 0.000 0.805 230 A HN 0.526 nan 8.150 nan 0.000 0.449 231 A N -0.273 122.573 122.820 0.044 0.000 2.081 231 A HA 0.130 4.450 4.320 -0.001 0.000 0.214 231 A C 2.232 179.826 177.584 0.016 0.000 1.158 231 A CA 1.556 53.606 52.037 0.021 0.000 0.724 231 A CB -0.401 18.604 19.000 0.007 0.000 0.826 231 A HN 0.882 nan 8.150 nan 0.000 0.463 232 S N -0.922 114.787 115.700 0.016 0.000 2.517 232 S HA 0.275 4.744 4.470 -0.001 0.000 0.214 232 S C 0.649 175.257 174.600 0.013 0.000 0.991 232 S CA 0.562 58.768 58.200 0.009 0.000 0.906 232 S CB -0.334 62.868 63.200 0.002 0.000 0.789 232 S HN 0.946 nan 8.310 nan 0.000 0.513 233 S N 0.635 116.348 115.700 0.022 0.000 2.656 233 S HA 0.575 5.044 4.470 -0.001 0.000 0.273 233 S C 0.043 174.665 174.600 0.037 0.000 1.168 233 S CA -0.051 58.164 58.200 0.024 0.000 0.817 233 S CB 1.058 64.270 63.200 0.019 0.000 1.146 233 S HN 0.445 nan 8.310 nan 0.000 0.475 234 S N -0.167 115.554 115.700 0.036 0.000 2.572 234 S HA 0.143 4.613 4.470 -0.001 0.000 0.228 234 S C 1.447 176.079 174.600 0.053 0.000 0.963 234 S CA 0.324 58.553 58.200 0.047 0.000 0.939 234 S CB -0.645 62.579 63.200 0.040 0.000 0.804 234 S HN 1.077 nan 8.310 nan 0.000 0.480 235 S N 1.972 117.701 115.700 0.047 0.000 2.447 235 S HA 0.086 4.555 4.470 -0.001 0.000 0.233 235 S C 1.457 176.094 174.600 0.060 0.000 1.006 235 S CA 0.494 58.718 58.200 0.041 0.000 0.957 235 S CB -0.746 62.469 63.200 0.024 0.000 0.773 235 S HN 0.598 nan 8.310 nan 0.000 0.507 236 L N 0.746 122.030 121.223 0.100 0.000 2.592 236 L HA 0.296 4.636 4.340 -0.001 0.000 0.227 236 L C 0.531 177.509 176.870 0.180 0.000 1.127 236 L CA 0.025 54.964 54.840 0.166 0.000 0.884 236 L CB -0.286 41.937 42.059 0.273 0.000 1.065 236 L HN 0.295 nan 8.230 nan 0.000 0.457 237 E N 1.513 121.790 120.200 0.128 0.000 2.373 237 E HA 0.215 4.565 4.350 -0.001 0.000 0.267 237 E C -0.267 176.399 176.600 0.109 0.000 1.032 237 E CA 0.234 56.705 56.400 0.118 0.000 0.889 237 E CB 1.083 30.839 29.700 0.093 0.000 0.984 237 E HN 0.013 nan 8.360 nan 0.000 0.425 238 K N 0.725 121.194 120.400 0.116 0.000 2.469 238 K HA 0.353 4.672 4.320 -0.001 0.000 0.254 238 K C -1.323 175.342 176.600 0.108 0.000 0.939 238 K CA -0.479 55.872 56.287 0.107 0.000 0.812 238 K CB 1.828 34.404 32.500 0.126 0.000 1.301 238 K HN 0.362 nan 8.250 nan 0.000 0.433 239 S N 1.498 117.257 115.700 0.098 0.000 2.608 239 S HA 0.415 4.884 4.470 -0.001 0.000 0.291 239 S C -1.607 173.082 174.600 0.148 0.000 1.146 239 S CA -0.526 57.736 58.200 0.103 0.000 1.043 239 S CB 0.779 64.020 63.200 0.067 0.000 1.037 239 S HN 0.503 nan 8.310 nan 0.000 0.520 240 Y N 1.403 121.703 120.300 -0.000 0.000 2.354 240 Y HA 0.337 4.887 4.550 -0.001 0.000 0.330 240 Y C -0.489 175.405 175.900 -0.009 0.000 1.011 240 Y CA -0.524 57.573 58.100 -0.005 0.000 1.099 240 Y CB 1.024 39.474 38.460 -0.016 0.000 1.179 240 Y HN 0.672 nan 8.280 nan 0.000 0.442 241 E N 6.818 126.805 120.200 -0.356 0.000 2.194 241 E HA 0.304 4.653 4.350 -0.001 0.000 0.284 241 E C -0.977 175.440 176.600 -0.305 0.000 1.035 241 E CA -0.386 55.870 56.400 -0.239 0.000 0.836 241 E CB 0.663 30.242 29.700 -0.203 0.000 1.070 241 E HN 0.765 nan 8.360 nan 0.000 0.401 242 L N 5.998 127.195 121.223 -0.045 0.000 2.453 242 L HA 0.155 4.495 4.340 -0.001 0.000 0.261 242 L C -1.437 175.429 176.870 -0.008 0.000 1.179 242 L CA -1.539 53.332 54.840 0.051 0.000 0.813 242 L CB 0.036 42.157 42.059 0.103 0.000 1.110 242 L HN 0.496 nan 8.230 nan 0.000 0.466 243 P HA -0.257 nan 4.420 nan 0.000 0.219 243 P C 0.818 178.117 177.300 -0.000 0.000 1.158 243 P CA 1.769 64.874 63.100 0.010 0.000 0.895 243 P CB -0.058 31.663 31.700 0.035 0.000 0.792 244 D N -2.510 117.895 120.400 0.010 0.000 2.264 244 D HA -0.015 4.625 4.640 -0.001 0.000 0.208 244 D C 1.523 177.820 176.300 -0.004 0.000 0.966 244 D CA 1.559 55.561 54.000 0.004 0.000 0.864 244 D CB -0.870 39.936 40.800 0.010 0.000 0.933 244 D HN 0.341 nan 8.370 nan 0.000 0.499 245 G N -0.470 108.323 108.800 -0.011 0.000 2.316 245 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.203 245 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.203 245 G C 0.082 174.975 174.900 -0.012 0.000 0.999 245 G CA 0.051 45.140 45.100 -0.019 0.000 0.649 245 G HN 0.632 nan 8.290 nan 0.000 0.489 246 Q N 1.219 121.021 119.800 0.002 0.000 2.263 246 Q HA 0.379 4.719 4.340 -0.001 0.000 0.289 246 Q C -0.377 175.634 176.000 0.018 0.000 1.061 246 Q CA 0.265 56.076 55.803 0.014 0.000 0.927 246 Q CB 0.667 29.419 28.738 0.023 0.000 1.154 246 Q HN 0.280 nan 8.270 nan 0.000 0.378 247 V N 7.448 127.376 119.914 0.023 0.000 2.370 247 V HA 0.340 4.460 4.120 -0.001 0.000 0.279 247 V C 0.331 176.461 176.094 0.061 0.000 1.029 247 V CA -0.505 61.813 62.300 0.030 0.000 0.870 247 V CB 0.887 32.720 31.823 0.018 0.000 0.984 247 V HN 0.754 nan 8.190 nan 0.000 0.451 248 I N 2.194 122.807 120.570 0.071 0.000 2.822 248 I HA 0.819 4.989 4.170 -0.001 0.000 0.312 248 I C -0.275 175.888 176.117 0.076 0.000 1.011 248 I CA -0.245 61.093 61.300 0.064 0.000 1.105 248 I CB 2.506 40.438 38.000 -0.114 0.000 1.291 248 I HN 0.448 nan 8.210 nan 0.000 0.474 249 T N 5.525 120.151 114.554 0.120 0.000 2.937 249 T HA 0.499 4.848 4.350 -0.001 0.000 0.297 249 T C -0.675 174.114 174.700 0.148 0.000 0.991 249 T CA -0.329 61.846 62.100 0.124 0.000 0.990 249 T CB 1.186 70.126 68.868 0.120 0.000 0.991 249 T HN 0.614 nan 8.240 nan 0.000 0.440 250 I N 2.224 122.858 120.570 0.107 0.000 2.509 250 I HA 0.766 4.936 4.170 -0.001 0.000 0.293 250 I C 0.289 176.463 176.117 0.096 0.000 1.020 250 I CA -0.383 60.977 61.300 0.100 0.000 1.088 250 I CB 1.663 39.688 38.000 0.042 0.000 1.267 250 I HN 0.722 nan 8.210 nan 0.000 0.430 251 G N 4.577 113.421 108.800 0.074 0.000 2.754 251 G HA2 -0.013 3.946 3.960 -0.001 0.000 0.210 251 G HA3 -0.013 3.946 3.960 -0.001 0.000 0.210 251 G C 0.687 175.582 174.900 -0.009 0.000 2.092 251 G CA 0.436 45.586 45.100 0.083 0.000 0.766 251 G HN 0.693 nan 8.290 nan 0.000 0.745 252 N N 1.126 119.743 118.700 -0.137 0.000 2.520 252 N HA -0.012 4.727 4.740 -0.001 0.000 0.185 252 N C 1.419 176.501 175.510 -0.715 0.000 1.068 252 N CA 1.373 54.059 53.050 -0.606 0.000 0.911 252 N CB -0.189 38.005 38.487 -0.488 0.000 0.961 252 N HN 0.413 nan 8.380 nan 0.000 0.446 253 E N 0.593 120.597 120.200 -0.327 0.000 2.204 253 E HA -0.019 4.330 4.350 -0.001 0.000 0.194 253 E C 1.824 178.282 176.600 -0.238 0.000 0.989 253 E CA 0.662 56.905 56.400 -0.261 0.000 0.824 253 E CB -0.095 29.515 29.700 -0.150 0.000 0.756 253 E HN 0.431 nan 8.360 nan 0.000 0.477 254 R N -0.236 120.154 120.500 -0.183 0.000 2.103 254 R HA -0.176 4.164 4.340 -0.001 0.000 0.242 254 R C 1.929 178.126 176.300 -0.171 0.000 1.142 254 R CA 1.951 58.022 56.100 -0.048 0.000 0.960 254 R CB -0.411 30.006 30.300 0.194 0.000 0.858 254 R HN 0.401 nan 8.270 nan 0.000 0.439 255 F N -1.677 118.096 119.950 -0.295 0.000 2.717 255 F HA 0.358 4.884 4.527 -0.001 0.000 0.297 255 F C 1.784 177.595 175.800 0.019 0.000 1.113 255 F CA -0.561 57.222 58.000 -0.362 0.000 1.319 255 F CB -0.166 38.438 39.000 -0.660 0.000 1.097 255 F HN -0.322 nan 8.300 nan 0.000 0.595 256 R N 0.394 120.786 120.500 -0.181 0.000 2.096 256 R HA -0.148 4.191 4.340 -0.001 0.000 0.235 256 R C 2.386 178.867 176.300 0.303 0.000 1.127 256 R CA 1.518 57.753 56.100 0.225 0.000 0.968 256 R CB -1.098 29.239 30.300 0.062 0.000 0.861 256 R HN 0.585 nan 8.270 nan 0.000 0.440 257 C N 1.659 121.028 119.300 0.114 0.000 2.386 257 C HA -0.045 4.414 4.460 -0.001 0.000 0.279 257 C C -0.487 174.539 174.990 0.059 0.000 1.208 257 C CA 1.019 60.142 59.018 0.175 0.000 1.747 257 C CB -1.013 26.744 27.740 0.028 0.000 2.046 257 C HN 0.321 nan 8.230 nan 0.000 0.453 258 P HA -0.014 nan 4.420 nan 0.000 0.236 258 P C 1.065 178.269 177.300 -0.160 0.000 1.177 258 P CA 1.384 64.250 63.100 -0.390 0.000 0.773 258 P CB -0.287 30.782 31.700 -1.051 0.000 0.878 259 E N 0.822 120.980 120.200 -0.071 0.000 2.160 259 E HA -0.151 4.199 4.350 -0.001 0.000 0.195 259 E C 1.636 177.978 176.600 -0.431 0.000 0.991 259 E CA 1.732 58.020 56.400 -0.188 0.000 0.810 259 E CB -1.334 28.167 29.700 -0.332 0.000 0.742 259 E HN 0.106 nan 8.360 nan 0.000 0.466 260 T N 0.842 115.161 114.554 -0.391 0.000 2.760 260 T HA -0.201 4.149 4.350 -0.001 0.000 0.269 260 T C 1.692 176.169 174.700 -0.371 0.000 1.047 260 T CA 1.450 63.270 62.100 -0.467 0.000 1.139 260 T CB -0.270 68.404 68.868 -0.324 0.000 0.855 260 T HN 0.195 nan 8.240 nan 0.000 0.471 261 L N -0.763 120.273 121.223 -0.311 0.000 2.141 261 L HA 0.004 4.344 4.340 -0.001 0.000 0.209 261 L C 2.039 178.595 176.870 -0.523 0.000 1.094 261 L CA 1.263 55.860 54.840 -0.404 0.000 0.763 261 L CB -0.447 41.323 42.059 -0.481 0.000 0.908 261 L HN 0.256 nan 8.230 nan 0.000 0.437 262 F N -0.837 118.964 119.950 -0.249 0.000 2.619 262 F HA 0.060 4.587 4.527 -0.001 0.000 0.293 262 F C 1.052 176.706 175.800 -0.243 0.000 1.119 262 F CA 0.292 58.174 58.000 -0.198 0.000 1.445 262 F CB 0.211 39.006 39.000 -0.342 0.000 1.119 262 F HN 0.012 nan 8.300 nan 0.000 0.573 263 Q N 0.297 119.891 119.800 -0.345 0.000 2.932 263 Q HA 0.199 4.539 4.340 -0.001 0.000 0.248 263 Q C -2.184 173.533 176.000 -0.472 0.000 0.982 263 Q CA -1.546 53.975 55.803 -0.471 0.000 0.730 263 Q CB 1.303 29.503 28.738 -0.897 0.000 1.249 263 Q HN 0.017 nan 8.270 nan 0.000 0.476 264 P HA -0.192 nan 4.420 nan 0.000 0.223 264 P C 1.393 178.607 177.300 -0.143 0.000 1.144 264 P CA 1.232 64.203 63.100 -0.215 0.000 0.783 264 P CB 0.234 31.840 31.700 -0.157 0.000 0.771 265 S N -1.935 113.711 115.700 -0.089 0.000 2.469 265 S HA -0.166 4.304 4.470 -0.001 0.000 0.238 265 S C 1.667 176.341 174.600 0.123 0.000 0.998 265 S CA 0.788 58.997 58.200 0.016 0.000 0.957 265 S CB -1.494 61.739 63.200 0.056 0.000 0.764 265 S HN -0.044 nan 8.310 nan 0.000 0.514 266 F N 2.564 122.381 119.950 -0.222 0.000 2.269 266 F HA 0.136 4.662 4.527 -0.001 0.000 0.301 266 F C 1.834 177.393 175.800 -0.401 0.000 1.082 266 F CA 0.036 57.848 58.000 -0.314 0.000 1.360 266 F CB -0.605 38.095 39.000 -0.499 0.000 1.041 266 F HN 0.431 nan 8.300 nan 0.000 0.512 267 I N -3.543 116.922 120.570 -0.176 0.000 3.877 267 I HA 0.543 4.713 4.170 -0.001 0.000 0.332 267 I C 1.263 177.339 176.117 -0.069 0.000 1.525 267 I CA 0.427 61.628 61.300 -0.164 0.000 1.146 267 I CB -0.113 37.761 38.000 -0.210 0.000 1.137 267 I HN 0.111 nan 8.210 nan 0.000 0.424 268 G N 1.682 110.460 108.800 -0.037 0.000 2.148 268 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.254 268 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.254 268 G C 0.085 174.965 174.900 -0.033 0.000 0.981 268 G CA 0.219 45.307 45.100 -0.021 0.000 0.670 268 G HN 0.465 nan 8.290 nan 0.000 0.528 269 M N 0.321 119.890 119.600 -0.051 0.000 2.249 269 M HA 0.390 4.870 4.480 -0.001 0.000 0.351 269 M C 0.219 176.491 176.300 -0.048 0.000 1.180 269 M CA 0.078 55.344 55.300 -0.057 0.000 1.127 269 M CB 1.022 33.573 32.600 -0.082 0.000 1.546 269 M HN 0.156 nan 8.290 nan 0.000 0.461 270 E N 1.986 122.161 120.200 -0.041 0.000 2.103 270 E HA 0.353 4.702 4.350 -0.001 0.000 0.254 270 E C -0.980 175.594 176.600 -0.044 0.000 0.940 270 E CA -0.417 55.963 56.400 -0.035 0.000 0.771 270 E CB 1.088 30.773 29.700 -0.024 0.000 1.153 270 E HN 0.569 nan 8.360 nan 0.000 0.428 271 S N 1.529 117.196 115.700 -0.055 0.000 2.552 271 S HA 0.632 5.101 4.470 -0.001 0.000 0.272 271 S C -0.982 173.573 174.600 -0.074 0.000 1.150 271 S CA -0.652 57.508 58.200 -0.066 0.000 0.849 271 S CB 1.192 64.344 63.200 -0.080 0.000 1.113 271 S HN 0.423 nan 8.310 nan 0.000 0.458 272 A N 2.065 124.837 122.820 -0.080 0.000 2.466 272 A HA 0.640 4.960 4.320 -0.001 0.000 0.238 272 A C 0.965 178.477 177.584 -0.120 0.000 1.074 272 A CA 0.305 52.282 52.037 -0.101 0.000 0.774 272 A CB -0.607 18.327 19.000 -0.111 0.000 1.015 272 A HN 1.423 nan 8.150 nan 0.000 0.498 273 G N -0.511 108.219 108.800 -0.118 0.000 2.547 273 G HA2 0.419 4.379 3.960 -0.001 0.000 0.291 273 G HA3 0.419 4.379 3.960 -0.001 0.000 0.291 273 G C 0.972 175.795 174.900 -0.127 0.000 1.211 273 G CA -0.092 44.958 45.100 -0.085 0.000 0.950 273 G HN 1.149 nan 8.290 nan 0.000 0.504 274 I N -1.595 118.865 120.570 -0.184 0.000 2.614 274 I HA -0.139 4.031 4.170 -0.001 0.000 0.258 274 I C 2.226 178.323 176.117 -0.034 0.000 1.189 274 I CA 1.462 62.646 61.300 -0.192 0.000 1.462 274 I CB -0.561 37.231 38.000 -0.346 0.000 1.092 274 I HN 0.601 nan 8.210 nan 0.000 0.442 275 H N 1.666 120.705 119.070 -0.053 0.000 2.389 275 H HA -0.020 4.536 4.556 -0.001 0.000 0.299 275 H C 1.527 176.920 175.328 0.108 0.000 1.081 275 H CA 1.636 57.753 56.048 0.115 0.000 1.345 275 H CB -0.906 29.000 29.762 0.240 0.000 1.393 275 H HN 0.525 nan 8.280 nan 0.000 0.520 276 E N 0.634 120.520 120.200 -0.523 0.000 2.107 276 E HA -0.089 4.261 4.350 -0.001 0.000 0.191 276 E C 2.390 178.945 176.600 -0.075 0.000 0.982 276 E CA 1.649 57.868 56.400 -0.301 0.000 0.809 276 E CB 0.031 29.485 29.700 -0.410 0.000 0.756 276 E HN 0.721 nan 8.360 nan 0.000 0.459 277 T N -1.117 113.375 114.554 -0.103 0.000 2.867 277 T HA -0.109 4.240 4.350 -0.001 0.000 0.268 277 T C 2.079 176.760 174.700 -0.031 0.000 1.057 277 T CA 1.489 63.550 62.100 -0.065 0.000 1.136 277 T CB -0.543 68.275 68.868 -0.082 0.000 0.874 277 T HN -0.051 nan 8.240 nan 0.000 0.466 278 T N 0.938 115.495 114.554 0.004 0.000 2.674 278 T HA -0.086 4.264 4.350 -0.001 0.000 0.265 278 T C 1.475 176.205 174.700 0.050 0.000 1.039 278 T CA 1.610 63.729 62.100 0.032 0.000 1.150 278 T CB -0.664 68.254 68.868 0.083 0.000 0.864 278 T HN 0.530 nan 8.240 nan 0.000 0.427 279 Y N 2.314 122.607 120.300 -0.011 0.000 2.145 279 Y HA -0.143 4.407 4.550 -0.001 0.000 0.286 279 Y C 2.071 177.953 175.900 -0.029 0.000 1.145 279 Y CA 1.362 59.469 58.100 0.011 0.000 1.148 279 Y CB -0.816 37.672 38.460 0.047 0.000 0.981 279 Y HN 0.287 nan 8.280 nan 0.000 0.507 280 N N -1.018 117.611 118.700 -0.119 0.000 2.205 280 N HA -0.211 4.528 4.740 -0.001 0.000 0.186 280 N C 2.038 177.422 175.510 -0.209 0.000 1.015 280 N CA 1.079 54.008 53.050 -0.203 0.000 0.862 280 N CB -0.286 38.153 38.487 -0.080 0.000 0.986 280 N HN 0.281 nan 8.380 nan 0.000 0.429 281 S N 0.870 116.472 115.700 -0.162 0.000 2.357 281 S HA 0.018 4.487 4.470 -0.001 0.000 0.221 281 S C 1.872 176.348 174.600 -0.207 0.000 1.031 281 S CA 0.605 58.711 58.200 -0.158 0.000 0.982 281 S CB -0.145 62.987 63.200 -0.114 0.000 0.853 281 S HN 0.198 nan 8.310 nan 0.000 0.458 282 I N 1.501 121.919 120.570 -0.253 0.000 2.208 282 I HA -0.176 3.993 4.170 -0.001 0.000 0.245 282 I C 2.224 178.161 176.117 -0.300 0.000 1.097 282 I CA 1.062 62.168 61.300 -0.323 0.000 1.363 282 I CB -0.262 37.434 38.000 -0.507 0.000 1.051 282 I HN 0.356 nan 8.210 nan 0.000 0.413 283 M N 0.033 119.416 119.600 -0.362 0.000 2.476 283 M HA -0.097 4.382 4.480 -0.001 0.000 0.262 283 M C 1.899 178.097 176.300 -0.171 0.000 1.079 283 M CA 1.339 56.459 55.300 -0.300 0.000 1.104 283 M CB -0.835 31.492 32.600 -0.455 0.000 1.409 283 M HN 0.174 nan 8.290 nan 0.000 0.467 284 K N -0.609 119.700 120.400 -0.151 0.000 2.432 284 K HA 0.032 4.352 4.320 -0.001 0.000 0.196 284 K C 0.529 177.132 176.600 0.005 0.000 1.038 284 K CA 0.087 56.337 56.287 -0.062 0.000 0.986 284 K CB 0.170 32.623 32.500 -0.080 0.000 0.782 284 K HN 0.282 nan 8.250 nan 0.000 0.485 285 C N 1.897 121.159 119.300 -0.063 0.000 2.382 285 C HA 0.214 4.673 4.460 -0.001 0.000 0.363 285 C C 0.174 175.137 174.990 -0.046 0.000 1.213 285 C CA -1.340 57.662 59.018 -0.027 0.000 2.363 285 C CB 0.625 28.306 27.740 -0.099 0.000 2.397 285 C HN 0.368 nan 8.230 nan 0.000 0.573 286 D N 1.028 121.393 120.400 -0.058 0.000 2.525 286 D HA -0.030 4.609 4.640 -0.001 0.000 0.235 286 D C 1.041 177.297 176.300 -0.074 0.000 1.137 286 D CA 0.348 54.301 54.000 -0.078 0.000 0.868 286 D CB 0.313 41.040 40.800 -0.123 0.000 1.180 286 D HN 0.554 nan 8.370 nan 0.000 0.465 287 I N 1.318 121.860 120.570 -0.047 0.000 2.423 287 I HA -0.325 3.845 4.170 -0.001 0.000 0.254 287 I C 0.654 176.760 176.117 -0.018 0.000 1.151 287 I CA 1.534 62.822 61.300 -0.020 0.000 1.421 287 I CB 0.129 38.128 38.000 -0.001 0.000 1.079 287 I HN 0.264 nan 8.210 nan 0.000 0.431 288 D N 0.818 121.193 120.400 -0.042 0.000 2.347 288 D HA -0.090 4.549 4.640 -0.001 0.000 0.215 288 D C 1.785 178.058 176.300 -0.046 0.000 0.976 288 D CA 1.133 55.112 54.000 -0.035 0.000 0.884 288 D CB -0.175 40.600 40.800 -0.042 0.000 0.915 288 D HN 0.667 nan 8.370 nan 0.000 0.526 289 I N -2.957 117.560 120.570 -0.088 0.000 4.018 289 I HA 0.264 4.434 4.170 -0.001 0.000 0.337 289 I C 1.617 177.713 176.117 -0.035 0.000 1.327 289 I CA -0.418 60.833 61.300 -0.081 0.000 1.100 289 I CB 0.303 38.174 38.000 -0.214 0.000 1.025 289 I HN -0.267 nan 8.210 nan 0.000 0.396 290 R N 2.251 122.733 120.500 -0.031 0.000 2.105 290 R HA -0.177 4.163 4.340 -0.001 0.000 0.239 290 R C 2.219 178.570 176.300 0.086 0.000 1.135 290 R CA 1.975 58.048 56.100 -0.044 0.000 0.967 290 R CB -0.405 29.892 30.300 -0.005 0.000 0.861 290 R HN 0.475 nan 8.270 nan 0.000 0.442 291 K N 1.038 121.534 120.400 0.159 0.000 2.103 291 K HA -0.189 4.130 4.320 -0.001 0.000 0.207 291 K C 1.096 177.796 176.600 0.167 0.000 1.048 291 K CA 2.012 58.425 56.287 0.211 0.000 0.930 291 K CB 0.012 32.591 32.500 0.131 0.000 0.716 291 K HN 0.086 nan 8.250 nan 0.000 0.444 292 D N 0.750 121.214 120.400 0.106 0.000 2.224 292 D HA -0.087 4.553 4.640 -0.001 0.000 0.205 292 D C 2.024 178.371 176.300 0.078 0.000 0.965 292 D CA 0.887 54.946 54.000 0.098 0.000 0.852 292 D CB 0.086 40.951 40.800 0.108 0.000 0.947 292 D HN 0.307 nan 8.370 nan 0.000 0.494 293 L N -0.332 120.904 121.223 0.022 0.000 2.068 293 L HA -0.139 4.201 4.340 -0.001 0.000 0.204 293 L C 2.419 179.283 176.870 -0.009 0.000 1.076 293 L CA 0.777 55.593 54.840 -0.039 0.000 0.753 293 L CB -0.655 41.307 42.059 -0.161 0.000 0.910 293 L HN -0.032 nan 8.230 nan 0.000 0.439 294 Y N 0.679 121.011 120.300 0.054 0.000 2.193 294 Y HA -0.231 4.319 4.550 -0.001 0.000 0.285 294 Y C 2.535 178.469 175.900 0.057 0.000 1.166 294 Y CA 1.195 59.333 58.100 0.062 0.000 1.181 294 Y CB -0.621 37.878 38.460 0.064 0.000 0.976 294 Y HN 0.143 nan 8.280 nan 0.000 0.520 295 A N -0.972 121.975 122.820 0.213 0.000 2.251 295 A HA 0.104 4.423 4.320 -0.001 0.000 0.209 295 A C 0.567 178.215 177.584 0.105 0.000 1.187 295 A CA 0.244 52.365 52.037 0.139 0.000 0.823 295 A CB -0.220 18.849 19.000 0.115 0.000 0.846 295 A HN 0.354 nan 8.150 nan 0.000 0.486 296 N N 1.263 120.024 118.700 0.101 0.000 2.651 296 N HA 0.074 4.813 4.740 -0.001 0.000 0.277 296 N C -1.529 174.021 175.510 0.067 0.000 1.787 296 N CA -0.199 52.898 53.050 0.077 0.000 0.818 296 N CB 0.435 38.965 38.487 0.071 0.000 1.316 296 N HN 0.258 nan 8.380 nan 0.000 0.503 297 N N 1.143 119.890 118.700 0.078 0.000 2.415 297 N HA 0.170 4.910 4.740 -0.001 0.000 0.246 297 N C -0.379 175.168 175.510 0.062 0.000 1.078 297 N CA 0.049 53.140 53.050 0.069 0.000 0.942 297 N CB 2.058 40.602 38.487 0.095 0.000 1.140 297 N HN -0.015 nan 8.380 nan 0.000 0.501 298 V N 4.030 123.972 119.914 0.047 0.000 2.427 298 V HA 0.353 4.473 4.120 -0.001 0.000 0.286 298 V C 0.520 176.637 176.094 0.039 0.000 1.034 298 V CA -0.458 61.868 62.300 0.044 0.000 0.893 298 V CB 1.539 33.384 31.823 0.036 0.000 0.982 298 V HN 0.521 nan 8.190 nan 0.000 0.452 299 M N 3.991 123.617 119.600 0.043 0.000 2.264 299 M HA 0.515 4.994 4.480 -0.001 0.000 0.352 299 M C -0.098 176.218 176.300 0.028 0.000 1.173 299 M CA 0.133 55.456 55.300 0.039 0.000 1.075 299 M CB 1.778 34.410 32.600 0.053 0.000 1.621 299 M HN 0.693 nan 8.290 nan 0.000 0.457 300 S N 2.085 117.798 115.700 0.020 0.000 2.549 300 S HA 0.927 5.397 4.470 -0.001 0.000 0.280 300 S C -0.589 174.014 174.600 0.006 0.000 1.109 300 S CA 0.202 58.411 58.200 0.015 0.000 0.905 300 S CB 1.949 65.159 63.200 0.016 0.000 1.081 300 S HN 1.211 nan 8.310 nan 0.000 0.477 301 G N 1.483 110.279 108.800 -0.006 0.000 2.629 301 G HA2 0.191 4.151 3.960 -0.001 0.000 0.686 301 G HA3 0.191 4.151 3.960 -0.001 0.000 0.686 301 G C 0.687 175.553 174.900 -0.057 0.000 1.232 301 G CA -0.067 45.021 45.100 -0.019 0.000 0.803 301 G HN 1.591 nan 8.290 nan 0.000 0.638 302 G N -0.813 107.941 108.800 -0.077 0.000 2.450 302 G HA2 0.036 3.996 3.960 -0.001 0.000 0.220 302 G HA3 0.036 3.996 3.960 -0.001 0.000 0.220 302 G C 1.681 176.506 174.900 -0.125 0.000 1.130 302 G CA 2.257 47.282 45.100 -0.125 0.000 0.760 302 G HN 1.315 nan 8.290 nan 0.000 0.557 303 T N 0.666 115.190 114.554 -0.050 0.000 3.118 303 T HA -0.001 4.348 4.350 -0.001 0.000 0.260 303 T C 2.369 177.127 174.700 0.097 0.000 1.139 303 T CA 1.447 63.565 62.100 0.030 0.000 1.085 303 T CB -0.169 68.746 68.868 0.078 0.000 0.934 303 T HN 0.537 nan 8.240 nan 0.000 0.518 304 T N -0.754 113.817 114.554 0.027 0.000 3.188 304 T HA 0.209 4.558 4.350 -0.001 0.000 0.250 304 T C 1.603 176.322 174.700 0.032 0.000 1.077 304 T CA -0.146 61.998 62.100 0.073 0.000 0.967 304 T CB -0.272 68.624 68.868 0.047 0.000 1.006 304 T HN 0.091 nan 8.240 nan 0.000 0.552 305 M N 0.559 120.091 119.600 -0.114 0.000 2.595 305 M HA 0.228 4.707 4.480 -0.001 0.000 0.248 305 M C -0.359 175.859 176.300 -0.135 0.000 1.119 305 M CA 0.029 55.235 55.300 -0.156 0.000 1.079 305 M CB -0.867 31.591 32.600 -0.236 0.000 1.472 305 M HN 0.322 nan 8.290 nan 0.000 0.501 306 Y N 1.744 122.082 120.300 0.064 0.000 2.721 306 Y HA 0.046 4.596 4.550 -0.001 0.000 0.329 306 Y C -1.699 174.272 175.900 0.118 0.000 1.211 306 Y CA -1.745 56.418 58.100 0.106 0.000 1.512 306 Y CB -0.828 37.711 38.460 0.132 0.000 1.249 306 Y HN 0.097 nan 8.280 nan 0.000 0.549 307 P HA 0.022 nan 4.420 nan 0.000 0.265 307 P C 0.828 178.278 177.300 0.249 0.000 1.187 307 P CA 1.734 64.953 63.100 0.199 0.000 0.766 307 P CB 0.557 32.355 31.700 0.163 0.000 0.820 308 G N 2.532 111.433 108.800 0.168 0.000 2.241 308 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.244 308 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.244 308 G C 0.924 175.911 174.900 0.145 0.000 0.998 308 G CA 0.234 45.426 45.100 0.153 0.000 0.621 308 G HN 0.560 nan 8.290 nan 0.000 0.519 309 I N 1.078 121.767 120.570 0.199 0.000 2.315 309 I HA 0.154 4.323 4.170 -0.001 0.000 0.248 309 I C 2.916 179.150 176.117 0.195 0.000 1.117 309 I CA 2.046 63.490 61.300 0.240 0.000 1.404 309 I CB -0.226 37.951 38.000 0.294 0.000 1.071 309 I HN 0.352 nan 8.210 nan 0.000 0.419 310 A N 0.383 123.287 122.820 0.141 0.000 1.877 310 A HA -0.278 4.041 4.320 -0.001 0.000 0.216 310 A C 1.809 179.445 177.584 0.087 0.000 1.186 310 A CA 2.345 54.449 52.037 0.112 0.000 0.620 310 A CB -0.892 18.159 19.000 0.086 0.000 0.822 310 A HN 0.486 nan 8.150 nan 0.000 0.443 311 D N -1.195 119.243 120.400 0.062 0.000 2.144 311 D HA -0.125 4.515 4.640 -0.001 0.000 0.199 311 D C 2.140 178.442 176.300 0.003 0.000 0.984 311 D CA 1.529 55.547 54.000 0.029 0.000 0.834 311 D CB -0.089 40.721 40.800 0.016 0.000 0.955 311 D HN 0.419 nan 8.370 nan 0.000 0.465 312 R N 0.184 120.675 120.500 -0.015 0.000 2.075 312 R HA -0.036 4.303 4.340 -0.001 0.000 0.232 312 R C 1.921 178.184 176.300 -0.062 0.000 1.126 312 R CA 1.029 57.046 56.100 -0.139 0.000 0.963 312 R CB -0.457 29.635 30.300 -0.347 0.000 0.858 312 R HN 0.090 nan 8.270 nan 0.000 0.435 313 M N 0.567 120.241 119.600 0.122 0.000 2.108 313 M HA -0.147 4.332 4.480 -0.001 0.000 0.261 313 M C 2.127 178.504 176.300 0.129 0.000 1.066 313 M CA 2.041 57.471 55.300 0.216 0.000 1.107 313 M CB -0.448 32.296 32.600 0.240 0.000 1.356 313 M HN 0.308 nan 8.290 nan 0.000 0.406 314 Q N 0.340 120.191 119.800 0.086 0.000 2.061 314 Q HA -0.241 4.099 4.340 -0.001 0.000 0.204 314 Q C 2.075 178.096 176.000 0.034 0.000 0.984 314 Q CA 2.529 58.370 55.803 0.064 0.000 0.846 314 Q CB -0.434 28.332 28.738 0.047 0.000 0.902 314 Q HN 0.633 nan 8.270 nan 0.000 0.421 315 K N -0.484 119.916 120.400 0.001 0.000 2.032 315 K HA -0.195 4.124 4.320 -0.001 0.000 0.209 315 K C 1.800 178.388 176.600 -0.020 0.000 1.048 315 K CA 1.627 57.897 56.287 -0.027 0.000 0.927 315 K CB -0.042 32.418 32.500 -0.066 0.000 0.712 315 K HN 0.236 nan 8.250 nan 0.000 0.441 316 E N 0.623 120.819 120.200 -0.008 0.000 2.107 316 E HA -0.128 4.222 4.350 -0.001 0.000 0.191 316 E C 2.102 178.757 176.600 0.091 0.000 0.982 316 E CA 0.652 57.071 56.400 0.032 0.000 0.809 316 E CB -0.023 29.697 29.700 0.034 0.000 0.756 316 E HN 0.358 nan 8.360 nan 0.000 0.459 317 I N 1.398 122.041 120.570 0.121 0.000 2.315 317 I HA -0.160 4.009 4.170 -0.001 0.000 0.248 317 I C 2.196 178.333 176.117 0.033 0.000 1.117 317 I CA 1.126 62.507 61.300 0.134 0.000 1.404 317 I CB -1.517 36.611 38.000 0.214 0.000 1.071 317 I HN 0.038 nan 8.210 nan 0.000 0.419 318 T N 1.494 116.052 114.554 0.006 0.000 2.759 318 T HA -0.155 4.194 4.350 -0.001 0.000 0.269 318 T C 1.978 176.638 174.700 -0.066 0.000 1.042 318 T CA 1.614 63.687 62.100 -0.046 0.000 1.140 318 T CB -0.249 68.600 68.868 -0.032 0.000 0.864 318 T HN 0.462 nan 8.240 nan 0.000 0.455 319 A N 0.524 123.313 122.820 -0.053 0.000 2.014 319 A HA 0.159 4.479 4.320 -0.001 0.000 0.218 319 A C 2.200 179.715 177.584 -0.115 0.000 1.163 319 A CA 0.886 52.884 52.037 -0.066 0.000 0.652 319 A CB -0.503 18.471 19.000 -0.044 0.000 0.808 319 A HN 0.483 nan 8.150 nan 0.000 0.449 320 L N -1.109 120.009 121.223 -0.174 0.000 2.249 320 L HA 0.174 4.513 4.340 -0.001 0.000 0.207 320 L C 1.628 178.301 176.870 -0.328 0.000 1.090 320 L CA 0.292 54.892 54.840 -0.401 0.000 0.802 320 L CB -0.343 41.286 42.059 -0.717 0.000 0.947 320 L HN 0.376 nan 8.230 nan 0.000 0.453 321 A N -0.059 122.659 122.820 -0.170 0.000 2.272 321 A HA 0.483 4.803 4.320 -0.001 0.000 0.275 321 A C -2.208 175.302 177.584 -0.124 0.000 1.096 321 A CA -1.182 50.777 52.037 -0.129 0.000 0.822 321 A CB -0.441 18.270 19.000 -0.482 0.000 1.088 321 A HN -0.060 nan 8.150 nan 0.000 0.495 322 P HA 0.029 nan 4.420 nan 0.000 0.267 322 P C 0.956 178.203 177.300 -0.089 0.000 1.200 322 P CA 0.626 63.691 63.100 -0.058 0.000 0.772 322 P CB 0.643 32.323 31.700 -0.032 0.000 0.855 323 S N 0.450 116.117 115.700 -0.055 0.000 2.442 323 S HA -0.136 4.333 4.470 -0.001 0.000 0.236 323 S C 1.332 175.899 174.600 -0.054 0.000 1.007 323 S CA 1.667 59.835 58.200 -0.054 0.000 0.965 323 S CB -1.297 61.883 63.200 -0.034 0.000 0.773 323 S HN 0.596 nan 8.310 nan 0.000 0.504 324 T N -1.845 112.679 114.554 -0.051 0.000 3.086 324 T HA 0.406 4.756 4.350 -0.001 0.000 0.250 324 T C 0.296 174.964 174.700 -0.053 0.000 1.074 324 T CA -0.471 61.605 62.100 -0.040 0.000 0.988 324 T CB -0.359 68.496 68.868 -0.021 0.000 0.988 324 T HN 0.294 nan 8.240 nan 0.000 0.530 325 M N 3.094 122.634 119.600 -0.100 0.000 2.219 325 M HA 0.271 4.750 4.480 -0.001 0.000 0.353 325 M C 0.164 176.405 176.300 -0.100 0.000 1.304 325 M CA -0.634 54.584 55.300 -0.136 0.000 1.115 325 M CB 0.517 32.909 32.600 -0.347 0.000 1.664 325 M HN -0.022 nan 8.290 nan 0.000 0.459 326 K N 5.702 126.081 120.400 -0.035 0.000 2.339 326 K HA 0.297 4.617 4.320 -0.001 0.000 0.286 326 K C -1.410 175.204 176.600 0.022 0.000 1.050 326 K CA 0.016 56.302 56.287 -0.001 0.000 0.956 326 K CB 0.125 32.642 32.500 0.029 0.000 0.990 326 K HN 0.757 nan 8.250 nan 0.000 0.475 327 I N 4.417 125.000 120.570 0.022 0.000 2.406 327 I HA 0.284 4.454 4.170 -0.001 0.000 0.290 327 I C -0.391 175.774 176.117 0.079 0.000 0.999 327 I CA -0.575 60.767 61.300 0.071 0.000 1.124 327 I CB 1.824 39.847 38.000 0.039 0.000 1.289 327 I HN 0.455 nan 8.210 nan 0.000 0.441 328 K N 6.973 127.435 120.400 0.104 0.000 2.482 328 K HA 0.577 4.896 4.320 -0.001 0.000 0.251 328 K C -1.563 175.091 176.600 0.091 0.000 0.936 328 K CA -0.633 55.704 56.287 0.083 0.000 0.791 328 K CB 1.610 34.153 32.500 0.072 0.000 1.213 328 K HN 0.385 nan 8.250 nan 0.000 0.428 329 I N 5.350 125.968 120.570 0.081 0.000 2.377 329 I HA 0.352 4.521 4.170 -0.001 0.000 0.293 329 I C -0.185 175.973 176.117 0.068 0.000 0.987 329 I CA -0.918 60.431 61.300 0.082 0.000 1.185 329 I CB 1.104 39.158 38.000 0.089 0.000 1.341 329 I HN 0.578 nan 8.210 nan 0.000 0.455 330 I N 5.333 125.942 120.570 0.064 0.000 2.355 330 I HA 0.506 4.675 4.170 -0.001 0.000 0.288 330 I C 0.198 176.347 176.117 0.053 0.000 0.999 330 I CA -0.088 61.246 61.300 0.056 0.000 1.163 330 I CB 1.692 39.724 38.000 0.054 0.000 1.316 330 I HN 0.691 nan 8.210 nan 0.000 0.454 331 A N 7.832 130.682 122.820 0.050 0.000 2.709 331 A HA 0.712 5.031 4.320 -0.001 0.000 0.332 331 A C -2.569 175.038 177.584 0.038 0.000 1.241 331 A CA -1.383 50.681 52.037 0.046 0.000 0.782 331 A CB -0.243 18.790 19.000 0.055 0.000 1.109 331 A HN 0.378 nan 8.150 nan 0.000 0.472 332 P HA 0.134 nan 4.420 nan 0.000 0.267 332 P C -1.767 175.548 177.300 0.024 0.000 1.200 332 P CA -0.926 62.194 63.100 0.034 0.000 0.772 332 P CB 0.671 32.396 31.700 0.042 0.000 0.855 333 P HA -0.150 nan 4.420 nan 0.000 0.222 333 P C 0.810 178.111 177.300 0.001 0.000 1.147 333 P CA 1.323 64.430 63.100 0.011 0.000 0.790 333 P CB -0.013 31.698 31.700 0.018 0.000 0.780 334 E N 1.198 121.412 120.200 0.024 0.000 2.445 334 E HA -0.082 4.268 4.350 -0.001 0.000 0.189 334 E C 1.463 178.064 176.600 0.002 0.000 1.069 334 E CA -0.070 56.351 56.400 0.036 0.000 0.871 334 E CB -0.574 29.186 29.700 0.100 0.000 0.991 334 E HN 0.388 nan 8.360 nan 0.000 0.481 335 R N 2.048 122.533 120.500 -0.026 0.000 2.316 335 R HA -0.044 4.295 4.340 -0.001 0.000 0.202 335 R C 1.872 178.127 176.300 -0.076 0.000 1.029 335 R CA 0.883 56.972 56.100 -0.018 0.000 1.018 335 R CB -0.559 29.739 30.300 -0.004 0.000 0.888 335 R HN 0.137 nan 8.270 nan 0.000 0.471 336 K N -0.068 120.204 120.400 -0.213 0.000 2.283 336 K HA -0.130 4.189 4.320 -0.001 0.000 0.202 336 K C 0.101 176.516 176.600 -0.308 0.000 1.048 336 K CA 1.025 57.102 56.287 -0.350 0.000 0.948 336 K CB -0.003 32.153 32.500 -0.573 0.000 0.742 336 K HN 0.280 nan 8.250 nan 0.000 0.458 337 Y N 0.936 121.259 120.300 0.037 0.000 2.660 337 Y HA 0.332 4.881 4.550 -0.001 0.000 0.254 337 Y C 1.666 177.653 175.900 0.144 0.000 1.176 337 Y CA -1.065 57.085 58.100 0.083 0.000 1.195 337 Y CB 0.689 39.181 38.460 0.053 0.000 1.190 337 Y HN 0.002 nan 8.280 nan 0.000 0.535 338 S N -0.190 115.628 115.700 0.197 0.000 2.370 338 S HA -0.165 4.304 4.470 -0.001 0.000 0.226 338 S C 2.196 176.877 174.600 0.135 0.000 1.033 338 S CA 1.752 60.041 58.200 0.147 0.000 1.011 338 S CB -0.325 62.921 63.200 0.077 0.000 0.852 338 S HN 0.289 nan 8.310 nan 0.000 0.457 339 V N -0.143 119.847 119.914 0.127 0.000 2.295 339 V HA -0.193 3.926 4.120 -0.001 0.000 0.246 339 V C 1.818 177.966 176.094 0.089 0.000 1.049 339 V CA 1.834 64.179 62.300 0.075 0.000 1.024 339 V CB -0.711 31.155 31.823 0.071 0.000 0.648 339 V HN 0.698 nan 8.190 nan 0.000 0.447 340 W N 0.473 121.794 121.300 0.036 0.000 2.338 340 W HA -0.195 4.464 4.660 -0.001 0.000 0.304 340 W C 2.223 178.750 176.519 0.012 0.000 1.212 340 W CA 1.873 59.226 57.345 0.013 0.000 1.264 340 W CB -0.154 29.306 29.460 -0.000 0.000 1.142 340 W HN 0.183 nan 8.180 nan 0.000 0.512 341 I N 0.215 120.979 120.570 0.324 0.000 2.315 341 I HA -0.183 3.987 4.170 -0.001 0.000 0.248 341 I C 2.637 178.722 176.117 -0.052 0.000 1.117 341 I CA 1.462 62.881 61.300 0.198 0.000 1.404 341 I CB -1.193 36.968 38.000 0.269 0.000 1.071 341 I HN 0.157 nan 8.210 nan 0.000 0.419 342 G N 0.450 109.231 108.800 -0.033 0.000 2.422 342 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.218 342 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.218 342 G C 1.724 176.524 174.900 -0.166 0.000 1.146 342 G CA 0.786 45.859 45.100 -0.046 0.000 0.769 342 G HN 0.490 nan 8.290 nan 0.000 0.547 343 G N 0.318 108.949 108.800 -0.282 0.000 2.408 343 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.217 343 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.217 343 G C 2.070 176.670 174.900 -0.500 0.000 1.150 343 G CA 1.528 46.390 45.100 -0.397 0.000 0.776 343 G HN 0.501 nan 8.290 nan 0.000 0.542 344 S N 0.094 115.394 115.700 -0.667 0.000 2.368 344 S HA -0.043 4.427 4.470 -0.001 0.000 0.225 344 S C 2.403 176.837 174.600 -0.276 0.000 1.030 344 S CA 1.005 58.862 58.200 -0.573 0.000 0.999 344 S CB -0.261 62.491 63.200 -0.747 0.000 0.844 344 S HN 0.370 nan 8.310 nan 0.000 0.459 345 I N 0.907 121.344 120.570 -0.221 0.000 2.142 345 I HA -0.148 4.021 4.170 -0.001 0.000 0.240 345 I C 2.396 178.373 176.117 -0.233 0.000 1.078 345 I CA 1.130 62.337 61.300 -0.155 0.000 1.343 345 I CB -0.415 37.524 38.000 -0.102 0.000 1.046 345 I HN 0.330 nan 8.210 nan 0.000 0.405 346 L N 1.285 122.306 121.223 -0.336 0.000 2.012 346 L HA -0.158 4.181 4.340 -0.001 0.000 0.210 346 L C 2.460 178.829 176.870 -0.835 0.000 1.073 346 L CA 2.167 56.668 54.840 -0.565 0.000 0.748 346 L CB -0.658 41.030 42.059 -0.618 0.000 0.891 346 L HN 0.195 nan 8.230 nan 0.000 0.431 347 A N -1.974 120.426 122.820 -0.701 0.000 2.172 347 A HA -0.087 4.233 4.320 -0.001 0.000 0.216 347 A C 2.277 179.858 177.584 -0.005 0.000 1.154 347 A CA 1.577 53.355 52.037 -0.431 0.000 0.701 347 A CB -0.562 18.401 19.000 -0.062 0.000 0.789 347 A HN 0.531 nan 8.150 nan 0.000 0.465 348 S N -0.699 114.955 115.700 -0.077 0.000 2.486 348 S HA 0.252 4.721 4.470 -0.001 0.000 0.220 348 S C 0.566 175.187 174.600 0.034 0.000 1.011 348 S CA -0.280 57.935 58.200 0.024 0.000 0.921 348 S CB -0.179 63.017 63.200 -0.006 0.000 0.785 348 S HN 0.485 nan 8.310 nan 0.000 0.517 349 L N 1.770 122.984 121.223 -0.015 0.000 2.416 349 L HA 0.173 4.513 4.340 -0.001 0.000 0.272 349 L C 1.704 178.617 176.870 0.073 0.000 1.161 349 L CA -0.270 54.574 54.840 0.005 0.000 0.845 349 L CB 0.696 42.727 42.059 -0.047 0.000 1.119 349 L HN 0.160 nan 8.230 nan 0.000 0.464 350 S N 1.161 116.889 115.700 0.047 0.000 2.382 350 S HA -0.168 4.302 4.470 -0.001 0.000 0.228 350 S C 1.784 176.408 174.600 0.041 0.000 1.027 350 S CA 1.849 60.081 58.200 0.053 0.000 0.991 350 S CB -0.170 63.047 63.200 0.030 0.000 0.823 350 S HN 0.905 nan 8.310 nan 0.000 0.469 351 T N -1.628 112.938 114.554 0.019 0.000 3.098 351 T HA 0.017 4.366 4.350 -0.001 0.000 0.266 351 T C 1.229 175.925 174.700 -0.006 0.000 1.145 351 T CA 0.675 62.772 62.100 -0.005 0.000 1.092 351 T CB -0.539 68.314 68.868 -0.024 0.000 0.908 351 T HN 0.474 nan 8.240 nan 0.000 0.526 352 F N 1.387 121.244 119.950 -0.155 0.000 2.698 352 F HA 0.279 4.806 4.527 -0.001 0.000 0.295 352 F C 2.120 177.762 175.800 -0.263 0.000 1.124 352 F CA -0.103 57.735 58.000 -0.270 0.000 1.426 352 F CB -0.016 38.768 39.000 -0.361 0.000 1.120 352 F HN -0.059 nan 8.300 nan 0.000 0.583 353 Q N 0.974 120.709 119.800 -0.108 0.000 2.291 353 Q HA -0.214 4.126 4.340 -0.001 0.000 0.206 353 Q C 1.905 177.863 176.000 -0.070 0.000 0.976 353 Q CA 1.576 57.386 55.803 0.011 0.000 0.875 353 Q CB -0.729 28.104 28.738 0.158 0.000 0.927 353 Q HN 0.718 nan 8.270 nan 0.000 0.450 354 Q N -1.490 118.198 119.800 -0.186 0.000 2.451 354 Q HA 0.056 4.396 4.340 -0.001 0.000 0.206 354 Q C 1.207 177.060 176.000 -0.245 0.000 0.947 354 Q CA 0.322 56.041 55.803 -0.140 0.000 0.937 354 Q CB 0.124 28.802 28.738 -0.100 0.000 1.025 354 Q HN 0.203 nan 8.270 nan 0.000 0.511 355 M N -0.639 118.601 119.600 -0.600 0.000 2.509 355 M HA 0.137 4.617 4.480 -0.001 0.000 0.250 355 M C -0.255 175.745 176.300 -0.501 0.000 1.132 355 M CA 0.014 54.911 55.300 -0.671 0.000 1.080 355 M CB -0.553 31.368 32.600 -1.132 0.000 1.408 355 M HN 0.181 nan 8.290 nan 0.000 0.484 356 W N 2.071 123.123 121.300 -0.414 0.000 2.257 356 W HA 0.083 4.743 4.660 -0.000 0.000 0.337 356 W C 0.362 176.913 176.519 0.054 0.000 1.321 356 W CA -0.496 56.798 57.345 -0.085 0.000 1.267 356 W CB 0.327 29.760 29.460 -0.044 0.000 1.187 356 W HN -0.052 nan 8.180 nan 0.000 0.565 357 I N 3.767 124.609 120.570 0.452 0.000 2.352 357 I HA 0.094 4.264 4.170 -0.001 0.000 0.290 357 I C 0.875 177.245 176.117 0.421 0.000 1.036 357 I CA -0.492 61.031 61.300 0.372 0.000 1.336 357 I CB -0.294 37.949 38.000 0.405 0.000 1.407 357 I HN 0.376 nan 8.210 nan 0.000 0.497 358 T N 2.262 116.959 114.554 0.238 0.000 2.902 358 T HA 0.264 4.614 4.350 -0.001 0.000 0.280 358 T C 1.008 175.675 174.700 -0.056 0.000 0.992 358 T CA -0.724 61.470 62.100 0.156 0.000 1.015 358 T CB 1.913 70.822 68.868 0.067 0.000 1.044 358 T HN 0.646 nan 8.240 nan 0.000 0.520 359 K N 0.023 120.354 120.400 -0.116 0.000 2.211 359 K HA -0.126 4.194 4.320 -0.001 0.000 0.203 359 K C 2.169 178.631 176.600 -0.231 0.000 1.050 359 K CA 1.046 57.063 56.287 -0.449 0.000 0.945 359 K CB -0.141 32.267 32.500 -0.153 0.000 0.732 359 K HN 0.511 nan 8.250 nan 0.000 0.451 360 Q N 1.065 120.802 119.800 -0.106 0.000 2.030 360 Q HA -0.184 4.155 4.340 -0.001 0.000 0.204 360 Q C 1.735 177.689 176.000 -0.076 0.000 0.986 360 Q CA 2.107 57.869 55.803 -0.069 0.000 0.843 360 Q CB -0.142 28.574 28.738 -0.036 0.000 0.904 360 Q HN 0.421 nan 8.270 nan 0.000 0.420 361 E N -0.945 119.219 120.200 -0.061 0.000 2.051 361 E HA -0.220 4.130 4.350 -0.001 0.000 0.192 361 E C 1.811 178.370 176.600 -0.069 0.000 0.991 361 E CA 1.158 57.534 56.400 -0.040 0.000 0.799 361 E CB -0.308 29.400 29.700 0.013 0.000 0.748 361 E HN 0.392 nan 8.360 nan 0.000 0.449 362 Y N 2.152 122.279 120.300 -0.288 0.000 2.165 362 Y HA -0.254 4.295 4.550 -0.002 0.000 0.286 362 Y C 1.632 177.390 175.900 -0.236 0.000 1.155 362 Y CA 1.832 59.729 58.100 -0.339 0.000 1.164 362 Y CB -0.069 37.888 38.460 -0.838 0.000 0.978 362 Y HN -0.041 nan 8.280 nan 0.000 0.513 363 D N -0.020 120.275 120.400 -0.176 0.000 2.311 363 D HA -0.139 4.500 4.640 -0.001 0.000 0.212 363 D C 1.554 177.749 176.300 -0.174 0.000 0.972 363 D CA 1.584 55.485 54.000 -0.165 0.000 0.887 363 D CB -0.050 40.702 40.800 -0.080 0.000 0.915 363 D HN 0.645 nan 8.370 nan 0.000 0.497 364 E N -0.707 119.398 120.200 -0.158 0.000 2.372 364 E HA 0.248 4.598 4.350 -0.001 0.000 0.201 364 E C 1.600 178.124 176.600 -0.127 0.000 0.938 364 E CA 0.202 56.532 56.400 -0.118 0.000 0.944 364 E CB 0.503 30.157 29.700 -0.077 0.000 0.937 364 E HN 0.114 nan 8.360 nan 0.000 0.495 365 A N 1.441 124.166 122.820 -0.159 0.000 2.172 365 A HA 0.484 4.804 4.320 -0.001 0.000 0.215 365 A C 1.153 178.627 177.584 -0.183 0.000 1.610 365 A CA 1.039 52.994 52.037 -0.137 0.000 0.606 365 A CB -0.619 18.322 19.000 -0.099 0.000 1.182 365 A HN 0.250 nan 8.150 nan 0.000 0.499 366 G N 0.000 108.637 108.800 -0.272 0.000 5.446 366 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 366 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 366 G CA 0.000 44.932 45.100 -0.279 0.000 0.502 366 G HN 0.000 nan 8.290 nan 0.000 0.925