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 1h5q_1_J DATA FIRST_RESID 3 DATA SEQUENCE PGFTISFVNK TIIVTGGNRG IGLAFTRAVA AAGANVAVIY RSAADAVEVT DATA SEQUENCE EKVGKEFGVK TKAYQCDVSN TDIVTKTIQQ IDADLGPISG LIANAGVSVV DATA SEQUENCE KPATELTHED FAFVYDVNVF GVFNTCRAVA KLWLQKQQKG SIVVTSSMSS DATA SEQUENCE QIINQSSLNG SLTQVFYNSS KAACSNLVKG LAAEWASAGI RVNALSPGYV DATA SEQUENCE NTDQTAHMDK KIRDHQASNI PLNRFAQPEE MTGQAILLLS DHATYMTGGE DATA SEQUENCE YFIDGGQLIW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.314 177.300 0.023 0.000 1.155 3 P CA 0.000 63.109 63.100 0.015 0.000 0.800 3 P CB 0.000 31.710 31.700 0.017 0.000 0.726 4 G N -0.703 108.118 108.800 0.035 0.000 2.316 4 G HA2 0.421 4.382 3.960 0.002 0.000 0.296 4 G HA3 0.421 4.382 3.960 0.002 0.000 0.296 4 G C -2.344 172.612 174.900 0.093 0.000 1.399 4 G CA -0.786 44.350 45.100 0.060 0.000 0.833 4 G HN 0.501 nan 8.290 nan 0.000 0.565 5 F N 1.913 121.834 119.950 -0.047 0.000 2.391 5 F HA 0.714 5.242 4.527 0.002 0.000 0.359 5 F C 0.085 175.846 175.800 -0.066 0.000 1.122 5 F CA -0.123 57.833 58.000 -0.074 0.000 1.120 5 F CB 1.424 40.351 39.000 -0.122 0.000 1.142 5 F HN 0.404 nan 8.300 nan 0.000 0.483 6 T N 7.479 121.728 114.554 -0.509 0.000 2.876 6 T HA 0.584 4.935 4.350 0.002 0.000 0.289 6 T C -0.605 173.797 174.700 -0.496 0.000 1.014 6 T CA -0.544 61.315 62.100 -0.402 0.000 0.986 6 T CB 1.581 70.331 68.868 -0.197 0.000 1.021 6 T HN 0.418 nan 8.240 nan 0.000 0.458 7 I N 2.245 122.566 120.570 -0.415 0.000 2.439 7 I HA 0.391 4.562 4.170 0.002 0.000 0.285 7 I C -0.111 175.737 176.117 -0.448 0.000 1.021 7 I CA -0.594 60.459 61.300 -0.413 0.000 1.091 7 I CB 1.779 39.514 38.000 -0.443 0.000 1.242 7 I HN 0.507 nan 8.210 nan 0.000 0.439 8 S N 5.724 121.228 115.700 -0.327 0.000 2.437 8 S HA 0.492 4.963 4.470 0.002 0.000 0.305 8 S C -0.135 174.410 174.600 -0.092 0.000 1.109 8 S CA -0.354 57.715 58.200 -0.219 0.000 1.099 8 S CB 0.534 63.674 63.200 -0.100 0.000 1.004 8 S HN 0.420 nan 8.310 nan 0.000 0.475 9 F N 3.765 123.693 119.950 -0.037 0.000 2.684 9 F HA 0.325 4.852 4.527 0.002 0.000 0.298 9 F C 0.464 176.251 175.800 -0.021 0.000 1.120 9 F CA -0.957 57.024 58.000 -0.032 0.000 1.332 9 F CB -0.220 38.763 39.000 -0.029 0.000 0.986 9 F HN 0.296 nan 8.300 nan 0.000 0.524 10 V N 2.883 122.879 119.914 0.137 0.000 2.540 10 V HA -0.026 4.095 4.120 0.002 0.000 0.297 10 V C 0.580 176.716 176.094 0.069 0.000 1.024 10 V CA 0.108 62.458 62.300 0.083 0.000 1.105 10 V CB -0.239 31.610 31.823 0.044 0.000 0.938 10 V HN 0.608 nan 8.190 nan 0.000 0.482 11 N N 2.601 121.334 118.700 0.056 0.000 2.776 11 N HA -0.169 4.572 4.740 0.002 0.000 0.249 11 N C -0.305 175.221 175.510 0.026 0.000 1.111 11 N CA 0.896 53.967 53.050 0.035 0.000 0.711 11 N CB -0.937 37.565 38.487 0.024 0.000 1.065 11 N HN 0.800 nan 8.380 nan 0.000 0.556 12 K N -0.030 120.388 120.400 0.030 0.000 2.375 12 K HA 0.565 4.886 4.320 0.002 0.000 0.249 12 K C -0.448 176.131 176.600 -0.036 0.000 0.942 12 K CA -0.458 55.819 56.287 -0.018 0.000 0.806 12 K CB 1.958 34.431 32.500 -0.044 0.000 1.227 12 K HN -0.117 nan 8.250 nan 0.000 0.430 13 T N 2.535 117.058 114.554 -0.052 0.000 2.792 13 T HA 0.471 4.822 4.350 0.002 0.000 0.280 13 T C -0.639 174.016 174.700 -0.074 0.000 0.990 13 T CA -0.649 61.428 62.100 -0.039 0.000 0.960 13 T CB 0.574 69.439 68.868 -0.005 0.000 0.939 13 T HN 0.245 nan 8.240 nan 0.000 0.439 14 I N 3.959 124.478 120.570 -0.085 0.000 2.433 14 I HA 0.470 4.641 4.170 0.002 0.000 0.292 14 I C 0.038 176.121 176.117 -0.056 0.000 1.001 14 I CA -1.001 60.237 61.300 -0.104 0.000 1.119 14 I CB 1.667 39.570 38.000 -0.163 0.000 1.289 14 I HN 0.588 nan 8.210 nan 0.000 0.438 15 I N 5.879 126.409 120.570 -0.068 0.000 2.353 15 I HA 0.373 4.544 4.170 0.002 0.000 0.293 15 I C -0.360 175.727 176.117 -0.049 0.000 0.992 15 I CA -0.710 60.551 61.300 -0.066 0.000 1.268 15 I CB 1.692 39.616 38.000 -0.126 0.000 1.387 15 I HN 0.143 nan 8.210 nan 0.000 0.478 16 V N 4.488 124.402 119.914 -0.001 0.000 2.409 16 V HA 0.236 4.357 4.120 0.002 0.000 0.290 16 V C 0.222 176.348 176.094 0.054 0.000 1.017 16 V CA -0.717 61.599 62.300 0.027 0.000 0.841 16 V CB 1.681 33.555 31.823 0.085 0.000 1.003 16 V HN 0.856 nan 8.190 nan 0.000 0.426 17 T N 0.761 115.332 114.554 0.028 0.000 2.869 17 T HA 0.524 4.875 4.350 0.002 0.000 0.295 17 T C 1.120 175.873 174.700 0.088 0.000 0.987 17 T CA 0.454 62.580 62.100 0.043 0.000 1.109 17 T CB 1.298 70.163 68.868 -0.005 0.000 0.932 17 T HN 1.942 nan 8.240 nan 0.000 0.518 18 G N 1.814 110.682 108.800 0.114 0.000 2.249 18 G HA2 -0.156 3.805 3.960 0.002 0.000 0.273 18 G HA3 -0.156 3.805 3.960 0.002 0.000 0.273 18 G C 0.782 175.767 174.900 0.140 0.000 1.036 18 G CA 0.025 45.204 45.100 0.131 0.000 0.824 18 G HN 1.469 nan 8.290 nan 0.000 0.504 19 G N 0.096 108.985 108.800 0.148 0.000 3.088 19 G HA2 0.184 4.145 3.960 0.002 0.000 0.212 19 G HA3 0.184 4.145 3.960 0.002 0.000 0.212 19 G C 1.252 176.220 174.900 0.113 0.000 1.173 19 G CA 0.832 46.018 45.100 0.143 0.000 0.779 19 G HN 0.762 nan 8.290 nan 0.000 0.540 20 N N 0.611 119.370 118.700 0.098 0.000 2.325 20 N HA 0.038 4.779 4.740 0.002 0.000 0.182 20 N C 0.834 176.366 175.510 0.037 0.000 1.088 20 N CA -0.115 52.963 53.050 0.046 0.000 0.879 20 N CB 0.424 38.903 38.487 -0.013 0.000 0.983 20 N HN 0.562 nan 8.380 nan 0.000 0.471 21 R N -2.193 118.340 120.500 0.054 0.000 2.747 21 R HA 0.524 4.865 4.340 0.002 0.000 0.272 21 R C 0.264 176.589 176.300 0.041 0.000 1.032 21 R CA -0.297 55.830 56.100 0.044 0.000 0.896 21 R CB 0.281 30.608 30.300 0.045 0.000 1.253 21 R HN -0.071 nan 8.270 nan 0.000 0.461 22 G N 0.883 109.701 108.800 0.029 0.000 2.574 22 G HA2 -0.338 3.623 3.960 0.002 0.000 0.282 22 G HA3 -0.338 3.623 3.960 0.002 0.000 0.282 22 G C 0.788 175.665 174.900 -0.038 0.000 1.257 22 G CA 0.407 45.515 45.100 0.014 0.000 0.956 22 G HN 0.649 nan 8.290 nan 0.000 0.560 23 I N 1.734 122.261 120.570 -0.071 0.000 2.286 23 I HA -0.081 4.090 4.170 0.002 0.000 0.248 23 I C 3.091 179.028 176.117 -0.300 0.000 1.115 23 I CA 1.737 62.890 61.300 -0.244 0.000 1.392 23 I CB -0.869 36.992 38.000 -0.232 0.000 1.065 23 I HN 0.664 nan 8.210 nan 0.000 0.418 24 G N 1.456 110.247 108.800 -0.014 0.000 2.469 24 G HA2 -0.289 3.672 3.960 0.002 0.000 0.219 24 G HA3 -0.289 3.672 3.960 0.002 0.000 0.219 24 G C 1.653 176.620 174.900 0.110 0.000 1.150 24 G CA 0.733 45.929 45.100 0.160 0.000 0.763 24 G HN 0.277 nan 8.290 nan 0.000 0.561 25 L N 1.333 122.581 121.223 0.041 0.000 2.083 25 L HA 0.187 4.529 4.340 0.002 0.000 0.209 25 L C 3.029 179.913 176.870 0.022 0.000 1.083 25 L CA 1.962 56.830 54.840 0.046 0.000 0.752 25 L CB -0.726 41.355 42.059 0.036 0.000 0.899 25 L HN 0.240 nan 8.230 nan 0.000 0.433 26 A N -0.830 121.949 122.820 -0.069 0.000 1.902 26 A HA -0.210 4.111 4.320 0.002 0.000 0.217 26 A C 2.223 179.784 177.584 -0.038 0.000 1.181 26 A CA 1.927 53.901 52.037 -0.106 0.000 0.623 26 A CB -1.118 17.741 19.000 -0.235 0.000 0.818 26 A HN 0.492 nan 8.150 nan 0.000 0.443 27 F N 0.231 120.197 119.950 0.027 0.000 2.102 27 F HA -0.192 4.337 4.527 0.002 0.000 0.298 27 F C 2.871 178.676 175.800 0.008 0.000 1.105 27 F CA 1.410 59.422 58.000 0.021 0.000 1.239 27 F CB -0.687 38.328 39.000 0.025 0.000 0.991 27 F HN 0.146 nan 8.300 nan 0.000 0.474 28 T N -0.026 114.652 114.554 0.207 0.000 2.665 28 T HA -0.223 4.128 4.350 0.002 0.000 0.268 28 T C 1.905 176.626 174.700 0.034 0.000 1.035 28 T CA 1.541 63.710 62.100 0.114 0.000 1.151 28 T CB -0.317 68.617 68.868 0.110 0.000 0.862 28 T HN 0.210 nan 8.240 nan 0.000 0.438 29 R N 0.766 121.275 120.500 0.015 0.000 2.092 29 R HA 0.094 4.435 4.340 0.002 0.000 0.231 29 R C 2.798 178.912 176.300 -0.309 0.000 1.119 29 R CA 1.144 57.172 56.100 -0.120 0.000 0.970 29 R CB -0.402 29.921 30.300 0.039 0.000 0.864 29 R HN 0.352 nan 8.270 nan 0.000 0.440 30 A N 1.071 123.834 122.820 -0.096 0.000 1.873 30 A HA -0.132 4.189 4.320 0.002 0.000 0.215 30 A C 2.375 179.933 177.584 -0.043 0.000 1.186 30 A CA 1.747 53.748 52.037 -0.060 0.000 0.616 30 A CB -0.719 18.326 19.000 0.075 0.000 0.823 30 A HN 0.241 nan 8.150 nan 0.000 0.442 31 V N -2.447 117.497 119.914 0.049 0.000 2.515 31 V HA 0.012 4.133 4.120 0.002 0.000 0.250 31 V C 2.490 178.619 176.094 0.058 0.000 1.058 31 V CA 1.693 64.086 62.300 0.155 0.000 1.064 31 V CB -1.415 30.488 31.823 0.133 0.000 0.675 31 V HN 0.498 nan 8.190 nan 0.000 0.461 32 A N 0.972 123.726 122.820 -0.110 0.000 1.902 32 A HA 0.092 4.413 4.320 0.002 0.000 0.217 32 A C 2.496 179.909 177.584 -0.284 0.000 1.181 32 A CA 2.210 54.150 52.037 -0.163 0.000 0.623 32 A CB -1.109 17.769 19.000 -0.203 0.000 0.818 32 A HN 0.976 nan 8.150 nan 0.000 0.443 33 A N -0.350 122.097 122.820 -0.622 0.000 2.019 33 A HA 0.197 4.518 4.320 0.002 0.000 0.219 33 A C 2.269 179.789 177.584 -0.107 0.000 1.164 33 A CA 1.807 53.584 52.037 -0.434 0.000 0.644 33 A CB -0.697 18.035 19.000 -0.446 0.000 0.805 33 A HN 1.065 nan 8.150 nan 0.000 0.449 34 A N -2.216 120.559 122.820 -0.075 0.000 2.208 34 A HA 0.412 4.733 4.320 0.002 0.000 0.209 34 A C 1.752 179.346 177.584 0.017 0.000 1.161 34 A CA 1.328 53.325 52.037 -0.066 0.000 0.782 34 A CB -0.573 18.331 19.000 -0.161 0.000 0.816 34 A HN 1.765 nan 8.150 nan 0.000 0.477 35 G N -2.481 106.363 108.800 0.073 0.000 2.192 35 G HA2 0.180 4.141 3.960 0.002 0.000 0.193 35 G HA3 0.180 4.141 3.960 0.002 0.000 0.193 35 G C 0.372 175.350 174.900 0.131 0.000 0.999 35 G CA 0.044 45.204 45.100 0.101 0.000 0.659 35 G HN 1.439 nan 8.290 nan 0.000 0.503 36 A N 0.406 123.327 122.820 0.168 0.000 2.388 36 A HA 0.638 4.960 4.320 0.002 0.000 0.257 36 A C 0.482 178.105 177.584 0.064 0.000 1.095 36 A CA -0.245 51.854 52.037 0.104 0.000 0.791 36 A CB 0.293 19.317 19.000 0.041 0.000 1.029 36 A HN 0.327 nan 8.150 nan 0.000 0.489 37 N N 0.099 118.828 118.700 0.047 0.000 2.482 37 N HA 0.401 5.142 4.740 0.002 0.000 0.260 37 N C -0.763 174.773 175.510 0.043 0.000 1.236 37 N CA 0.018 53.100 53.050 0.053 0.000 0.938 37 N CB 1.303 39.819 38.487 0.050 0.000 1.128 37 N HN 0.317 nan 8.380 nan 0.000 0.448 38 V N 0.283 120.237 119.914 0.065 0.000 2.577 38 V HA 0.556 4.677 4.120 0.002 0.000 0.303 38 V C -0.251 175.910 176.094 0.110 0.000 1.042 38 V CA -1.136 61.204 62.300 0.067 0.000 0.872 38 V CB 1.533 33.398 31.823 0.071 0.000 0.998 38 V HN 0.757 nan 8.190 nan 0.000 0.423 39 A N 4.538 127.421 122.820 0.106 0.000 2.253 39 A HA 0.739 5.060 4.320 0.002 0.000 0.316 39 A C -0.462 177.229 177.584 0.178 0.000 1.327 39 A CA -0.413 51.740 52.037 0.194 0.000 0.917 39 A CB 0.703 19.728 19.000 0.042 0.000 1.162 39 A HN 0.712 nan 8.150 nan 0.000 0.535 40 V N 5.102 125.174 119.914 0.263 0.000 2.364 40 V HA 0.258 4.380 4.120 0.002 0.000 0.272 40 V C 0.099 176.388 176.094 0.324 0.000 1.036 40 V CA -0.036 62.404 62.300 0.232 0.000 0.880 40 V CB 0.853 32.790 31.823 0.189 0.000 0.991 40 V HN 0.762 nan 8.190 nan 0.000 0.460 41 I N 6.657 127.361 120.570 0.224 0.000 2.359 41 I HA 0.515 4.686 4.170 0.002 0.000 0.294 41 I C -0.382 175.873 176.117 0.230 0.000 0.987 41 I CA -0.398 61.013 61.300 0.185 0.000 1.225 41 I CB 1.116 39.142 38.000 0.043 0.000 1.366 41 I HN 0.766 nan 8.210 nan 0.000 0.466 42 Y N 4.308 124.657 120.300 0.081 0.000 2.677 42 Y HA 0.602 5.153 4.550 0.002 0.000 0.334 42 Y C 0.309 176.247 175.900 0.064 0.000 1.154 42 Y CA -1.123 57.017 58.100 0.067 0.000 1.070 42 Y CB 1.192 39.691 38.460 0.065 0.000 1.294 42 Y HN 0.378 nan 8.280 nan 0.000 0.475 43 R N -0.023 120.554 120.500 0.127 0.000 2.140 43 R HA 0.153 4.494 4.340 0.002 0.000 0.200 43 R C 0.562 176.924 176.300 0.103 0.000 1.069 43 R CA 1.295 57.416 56.100 0.034 0.000 1.088 43 R CB 0.224 30.578 30.300 0.090 0.000 1.012 43 R HN 0.924 nan 8.270 nan 0.000 0.500 44 S N -1.560 114.306 115.700 0.278 0.000 2.760 44 S HA 0.319 4.790 4.470 0.002 0.000 0.263 44 S C -0.036 174.711 174.600 0.246 0.000 1.007 44 S CA -0.066 58.284 58.200 0.249 0.000 1.358 44 S CB 0.558 63.844 63.200 0.143 0.000 1.228 44 S HN 0.306 nan 8.310 nan 0.000 0.684 45 A N 1.962 124.927 122.820 0.241 0.000 2.573 45 A HA 0.627 4.949 4.320 0.002 0.000 0.250 45 A C 1.616 179.197 177.584 -0.004 0.000 1.049 45 A CA 0.472 52.550 52.037 0.069 0.000 0.767 45 A CB -0.398 18.599 19.000 -0.005 0.000 0.965 45 A HN 1.216 nan 8.150 nan 0.000 0.514 46 A N 2.550 125.377 122.820 0.011 0.000 2.024 46 A HA -0.121 4.200 4.320 0.002 0.000 0.220 46 A C 1.399 178.953 177.584 -0.050 0.000 1.164 46 A CA 1.825 53.862 52.037 -0.001 0.000 0.643 46 A CB -0.245 18.761 19.000 0.011 0.000 0.806 46 A HN 0.906 nan 8.150 nan 0.000 0.451 47 D N -1.535 118.816 120.400 -0.081 0.000 2.440 47 D HA 0.407 5.048 4.640 0.002 0.000 0.216 47 D C 1.286 177.485 176.300 -0.168 0.000 1.150 47 D CA 0.592 54.535 54.000 -0.095 0.000 0.832 47 D CB -0.316 40.452 40.800 -0.053 0.000 0.992 47 D HN 0.237 nan 8.370 nan 0.000 0.502 48 A N 0.749 123.375 122.820 -0.324 0.000 1.940 48 A HA -0.124 4.197 4.320 0.002 0.000 0.219 48 A C 2.260 179.632 177.584 -0.354 0.000 1.176 48 A CA 1.618 53.358 52.037 -0.494 0.000 0.631 48 A CB -0.748 17.484 19.000 -1.280 0.000 0.814 48 A HN 0.177 nan 8.150 nan 0.000 0.446 49 V N 0.091 119.828 119.914 -0.295 0.000 2.295 49 V HA -0.288 3.833 4.120 0.002 0.000 0.246 49 V C 2.394 178.435 176.094 -0.088 0.000 1.049 49 V CA 2.337 64.550 62.300 -0.145 0.000 1.024 49 V CB -0.998 30.775 31.823 -0.084 0.000 0.648 49 V HN 0.680 nan 8.190 nan 0.000 0.447 50 E N 0.134 120.287 120.200 -0.079 0.000 2.038 50 E HA -0.208 4.143 4.350 0.002 0.000 0.195 50 E C 2.247 178.825 176.600 -0.036 0.000 1.000 50 E CA 1.718 58.090 56.400 -0.047 0.000 0.803 50 E CB -0.443 29.233 29.700 -0.041 0.000 0.750 50 E HN 0.420 nan 8.360 nan 0.000 0.448 51 V N 1.368 121.254 119.914 -0.047 0.000 2.282 51 V HA -0.296 3.825 4.120 0.002 0.000 0.249 51 V C 2.347 178.442 176.094 0.002 0.000 1.057 51 V CA 2.330 64.617 62.300 -0.021 0.000 1.032 51 V CB -0.826 30.979 31.823 -0.030 0.000 0.645 51 V HN 0.370 nan 8.190 nan 0.000 0.447 52 T N -0.549 113.997 114.554 -0.013 0.000 2.821 52 T HA -0.172 4.179 4.350 0.002 0.000 0.267 52 T C 1.776 176.495 174.700 0.031 0.000 1.046 52 T CA 1.548 63.660 62.100 0.021 0.000 1.139 52 T CB -0.229 68.645 68.868 0.012 0.000 0.871 52 T HN 0.626 nan 8.240 nan 0.000 0.454 53 E N 1.170 121.374 120.200 0.007 0.000 2.077 53 E HA -0.110 4.241 4.350 0.002 0.000 0.193 53 E C 2.311 178.924 176.600 0.022 0.000 0.989 53 E CA 0.901 57.308 56.400 0.011 0.000 0.800 53 E CB -0.104 29.593 29.700 -0.006 0.000 0.746 53 E HN 0.463 nan 8.360 nan 0.000 0.452 54 K N 0.637 121.047 120.400 0.016 0.000 2.097 54 K HA -0.113 4.208 4.320 0.002 0.000 0.206 54 K C 2.219 178.842 176.600 0.038 0.000 1.049 54 K CA 1.065 57.359 56.287 0.013 0.000 0.933 54 K CB -0.097 32.406 32.500 0.005 0.000 0.717 54 K HN -0.024 nan 8.250 nan 0.000 0.442 55 V N 0.941 120.909 119.914 0.090 0.000 2.343 55 V HA -0.206 3.916 4.120 0.002 0.000 0.247 55 V C 2.398 178.626 176.094 0.223 0.000 1.051 55 V CA 2.222 64.642 62.300 0.199 0.000 1.036 55 V CB -1.024 30.923 31.823 0.208 0.000 0.654 55 V HN 0.506 nan 8.190 nan 0.000 0.451 56 G N -0.175 108.708 108.800 0.138 0.000 2.446 56 G HA2 -0.252 3.709 3.960 0.002 0.000 0.217 56 G HA3 -0.252 3.709 3.960 0.002 0.000 0.217 56 G C 1.663 176.617 174.900 0.090 0.000 1.168 56 G CA 0.899 46.073 45.100 0.123 0.000 0.771 56 G HN 0.489 nan 8.290 nan 0.000 0.551 57 K N 0.138 120.563 120.400 0.041 0.000 2.097 57 K HA -0.032 4.289 4.320 0.002 0.000 0.205 57 K C 2.343 178.912 176.600 -0.052 0.000 1.050 57 K CA 1.130 57.417 56.287 -0.000 0.000 0.938 57 K CB -0.102 32.389 32.500 -0.014 0.000 0.718 57 K HN 0.471 nan 8.250 nan 0.000 0.442 58 E N 0.225 120.356 120.200 -0.116 0.000 2.077 58 E HA -0.152 4.199 4.350 0.002 0.000 0.193 58 E C 0.893 177.194 176.600 -0.498 0.000 0.989 58 E CA 1.172 57.350 56.400 -0.370 0.000 0.800 58 E CB 0.091 29.445 29.700 -0.575 0.000 0.746 58 E HN 0.271 nan 8.360 nan 0.000 0.452 59 F N -0.817 119.149 119.950 0.026 0.000 2.653 59 F HA 0.358 4.887 4.527 0.002 0.000 0.304 59 F C 1.119 176.937 175.800 0.029 0.000 1.092 59 F CA 0.212 58.230 58.000 0.030 0.000 1.279 59 F CB 1.323 40.347 39.000 0.041 0.000 1.044 59 F HN 0.128 nan 8.300 nan 0.000 0.564 60 G N 1.783 110.663 108.800 0.134 0.000 2.246 60 G HA2 -0.149 3.812 3.960 0.002 0.000 0.273 60 G HA3 -0.149 3.812 3.960 0.002 0.000 0.273 60 G C -0.195 174.768 174.900 0.105 0.000 1.055 60 G CA 0.269 45.426 45.100 0.094 0.000 0.851 60 G HN 0.511 nan 8.290 nan 0.000 0.500 61 V N -4.546 115.442 119.914 0.124 0.000 3.141 61 V HA 0.879 5.000 4.120 0.002 0.000 0.312 61 V C 0.138 176.284 176.094 0.087 0.000 1.157 61 V CA -2.047 60.314 62.300 0.103 0.000 1.041 61 V CB 1.730 33.623 31.823 0.115 0.000 1.071 61 V HN 0.245 nan 8.190 nan 0.000 0.441 62 K N 1.774 122.217 120.400 0.073 0.000 2.234 62 K HA 0.658 4.979 4.320 0.002 0.000 0.282 62 K C -0.070 176.575 176.600 0.076 0.000 1.039 62 K CA 0.053 56.379 56.287 0.065 0.000 0.928 62 K CB 1.346 33.879 32.500 0.056 0.000 1.039 62 K HN 1.093 nan 8.250 nan 0.000 0.470 63 T N -0.251 114.346 114.554 0.072 0.000 2.896 63 T HA 0.593 4.944 4.350 0.002 0.000 0.297 63 T C -1.048 173.690 174.700 0.062 0.000 1.108 63 T CA -1.079 61.071 62.100 0.083 0.000 1.004 63 T CB 1.898 70.817 68.868 0.086 0.000 1.159 63 T HN 0.514 nan 8.240 nan 0.000 0.499 64 K N 0.219 120.668 120.400 0.081 0.000 2.557 64 K HA 0.666 4.987 4.320 0.002 0.000 0.261 64 K C -1.613 174.973 176.600 -0.024 0.000 0.932 64 K CA -0.796 55.472 56.287 -0.032 0.000 0.829 64 K CB 2.172 34.615 32.500 -0.094 0.000 1.358 64 K HN 1.029 nan 8.250 nan 0.000 0.430 65 A N 2.800 125.540 122.820 -0.133 0.000 2.312 65 A HA 0.686 5.007 4.320 0.002 0.000 0.326 65 A C -1.693 175.830 177.584 -0.102 0.000 1.172 65 A CA -0.395 51.682 52.037 0.066 0.000 0.821 65 A CB 0.351 19.414 19.000 0.105 0.000 1.166 65 A HN 0.575 nan 8.150 nan 0.000 0.493 66 Y N 0.317 120.757 120.300 0.233 0.000 2.346 66 Y HA 0.386 4.937 4.550 0.002 0.000 0.332 66 Y C 0.213 175.935 175.900 -0.297 0.000 0.985 66 Y CA -0.474 57.643 58.100 0.028 0.000 1.112 66 Y CB 1.918 40.368 38.460 -0.017 0.000 1.170 66 Y HN 0.771 nan 8.280 nan 0.000 0.447 67 Q N 3.173 122.736 119.800 -0.396 0.000 2.307 67 Q HA 0.452 4.793 4.340 0.002 0.000 0.261 67 Q C -1.161 174.652 176.000 -0.311 0.000 1.051 67 Q CA 0.011 55.340 55.803 -0.790 0.000 0.911 67 Q CB 0.431 28.863 28.738 -0.509 0.000 1.227 67 Q HN 0.797 nan 8.270 nan 0.000 0.418 68 C N 5.237 124.372 119.300 -0.275 0.000 2.727 68 C HA 0.243 4.704 4.460 0.002 0.000 0.369 68 C C -1.039 173.897 174.990 -0.089 0.000 1.067 68 C CA -0.955 57.988 59.018 -0.125 0.000 1.273 68 C CB 0.945 28.632 27.740 -0.087 0.000 1.778 68 C HN 0.912 nan 8.230 nan 0.000 0.467 69 D N 3.514 123.884 120.400 -0.050 0.000 2.346 69 D HA 0.080 4.721 4.640 0.002 0.000 0.260 69 D C 1.484 177.785 176.300 0.001 0.000 1.252 69 D CA 0.289 54.284 54.000 -0.008 0.000 0.895 69 D CB 1.436 42.247 40.800 0.019 0.000 1.097 69 D HN 0.718 nan 8.370 nan 0.000 0.489 70 V N 2.263 122.174 119.914 -0.006 0.000 3.026 70 V HA -0.157 3.964 4.120 0.002 0.000 0.265 70 V C 1.724 177.836 176.094 0.030 0.000 1.121 70 V CA 1.732 64.018 62.300 -0.024 0.000 1.142 70 V CB -0.959 30.835 31.823 -0.049 0.000 0.730 70 V HN 0.526 nan 8.190 nan 0.000 0.503 71 S N -0.305 115.456 115.700 0.102 0.000 2.562 71 S HA 0.039 4.510 4.470 0.002 0.000 0.221 71 S C 0.910 175.695 174.600 0.309 0.000 0.975 71 S CA 0.246 58.596 58.200 0.251 0.000 0.918 71 S CB -0.734 62.569 63.200 0.172 0.000 0.772 71 S HN 0.754 nan 8.310 nan 0.000 0.531 72 N N 0.922 119.733 118.700 0.185 0.000 2.424 72 N HA 0.198 4.939 4.740 0.002 0.000 0.271 72 N C 0.321 175.924 175.510 0.155 0.000 0.985 72 N CA 0.012 53.159 53.050 0.162 0.000 0.921 72 N CB 1.701 40.236 38.487 0.079 0.000 1.149 72 N HN 0.055 nan 8.380 nan 0.000 0.492 73 T N 2.442 117.126 114.554 0.216 0.000 2.622 73 T HA -0.146 4.205 4.350 0.002 0.000 0.266 73 T C 0.726 175.454 174.700 0.048 0.000 1.047 73 T CA 1.406 63.601 62.100 0.157 0.000 1.159 73 T CB -0.114 68.875 68.868 0.202 0.000 0.863 73 T HN 0.564 nan 8.240 nan 0.000 0.422 74 D N 0.775 121.200 120.400 0.043 0.000 2.144 74 D HA 0.017 4.658 4.640 0.002 0.000 0.200 74 D C 2.073 178.367 176.300 -0.011 0.000 0.978 74 D CA 0.665 54.670 54.000 0.009 0.000 0.833 74 D CB -0.368 40.440 40.800 0.013 0.000 0.961 74 D HN 0.396 nan 8.370 nan 0.000 0.470 75 I N 0.305 120.872 120.570 -0.005 0.000 2.315 75 I HA -0.187 3.985 4.170 0.002 0.000 0.248 75 I C 2.336 178.422 176.117 -0.051 0.000 1.117 75 I CA 0.449 61.736 61.300 -0.021 0.000 1.404 75 I CB -0.102 37.890 38.000 -0.013 0.000 1.071 75 I HN -0.120 nan 8.210 nan 0.000 0.419 76 V N 0.531 120.409 119.914 -0.060 0.000 2.358 76 V HA -0.260 3.861 4.120 0.002 0.000 0.246 76 V C 2.532 178.546 176.094 -0.135 0.000 1.047 76 V CA 2.393 64.627 62.300 -0.110 0.000 1.035 76 V CB -0.851 30.894 31.823 -0.130 0.000 0.658 76 V HN 0.445 nan 8.190 nan 0.000 0.452 77 T N -0.236 114.252 114.554 -0.109 0.000 2.684 77 T HA -0.234 4.117 4.350 0.002 0.000 0.267 77 T C 1.943 176.577 174.700 -0.110 0.000 1.036 77 T CA 1.723 63.752 62.100 -0.118 0.000 1.148 77 T CB -0.219 68.600 68.868 -0.081 0.000 0.863 77 T HN 0.475 nan 8.240 nan 0.000 0.436 78 K N 0.391 120.743 120.400 -0.079 0.000 2.057 78 K HA -0.053 4.268 4.320 0.002 0.000 0.207 78 K C 2.614 179.163 176.600 -0.085 0.000 1.049 78 K CA 1.440 57.688 56.287 -0.065 0.000 0.931 78 K CB -0.327 32.152 32.500 -0.035 0.000 0.714 78 K HN 0.214 nan 8.250 nan 0.000 0.440 79 T N 1.724 116.214 114.554 -0.107 0.000 2.746 79 T HA -0.080 4.271 4.350 0.002 0.000 0.267 79 T C 1.777 176.314 174.700 -0.271 0.000 1.039 79 T CA 0.886 62.888 62.100 -0.164 0.000 1.142 79 T CB -0.058 68.713 68.868 -0.163 0.000 0.866 79 T HN 0.048 nan 8.240 nan 0.000 0.444 80 I N 1.712 122.136 120.570 -0.245 0.000 2.226 80 I HA -0.136 4.035 4.170 0.002 0.000 0.245 80 I C 2.501 178.484 176.117 -0.223 0.000 1.100 80 I CA 1.399 62.535 61.300 -0.274 0.000 1.374 80 I CB -1.273 36.556 38.000 -0.284 0.000 1.057 80 I HN 0.408 nan 8.210 nan 0.000 0.413 81 Q N -0.099 119.601 119.800 -0.167 0.000 2.084 81 Q HA -0.280 4.061 4.340 0.002 0.000 0.202 81 Q C 2.220 178.164 176.000 -0.093 0.000 0.978 81 Q CA 1.601 57.333 55.803 -0.118 0.000 0.844 81 Q CB -0.217 28.469 28.738 -0.086 0.000 0.898 81 Q HN 0.403 nan 8.270 nan 0.000 0.426 82 Q N 1.017 120.764 119.800 -0.089 0.000 2.079 82 Q HA -0.098 4.243 4.340 0.002 0.000 0.200 82 Q C 1.805 177.779 176.000 -0.044 0.000 0.974 82 Q CA 1.354 57.143 55.803 -0.024 0.000 0.840 82 Q CB -0.162 28.610 28.738 0.057 0.000 0.898 82 Q HN 0.403 nan 8.270 nan 0.000 0.430 83 I N 0.497 120.928 120.570 -0.231 0.000 2.208 83 I HA -0.270 3.901 4.170 0.002 0.000 0.245 83 I C 1.874 177.932 176.117 -0.099 0.000 1.097 83 I CA 1.606 62.753 61.300 -0.254 0.000 1.363 83 I CB -0.311 37.416 38.000 -0.456 0.000 1.051 83 I HN 0.298 nan 8.210 nan 0.000 0.413 84 D N 0.767 121.101 120.400 -0.110 0.000 2.144 84 D HA -0.159 4.482 4.640 0.002 0.000 0.199 84 D C 2.116 178.401 176.300 -0.025 0.000 0.984 84 D CA 1.444 55.405 54.000 -0.064 0.000 0.834 84 D CB 0.122 40.874 40.800 -0.080 0.000 0.955 84 D HN 0.321 nan 8.370 nan 0.000 0.465 85 A N 0.223 123.033 122.820 -0.017 0.000 1.897 85 A HA -0.101 4.221 4.320 0.002 0.000 0.215 85 A C 1.853 179.454 177.584 0.029 0.000 1.181 85 A CA 1.580 53.621 52.037 0.006 0.000 0.620 85 A CB -0.326 18.680 19.000 0.010 0.000 0.821 85 A HN 0.168 nan 8.150 nan 0.000 0.443 86 D N -0.644 119.790 120.400 0.056 0.000 2.194 86 D HA 0.057 4.698 4.640 0.002 0.000 0.204 86 D C 1.255 177.596 176.300 0.069 0.000 0.964 86 D CA 0.994 55.044 54.000 0.083 0.000 0.846 86 D CB 0.120 41.018 40.800 0.164 0.000 0.962 86 D HN 0.447 nan 8.370 nan 0.000 0.490 87 L N -0.645 120.610 121.223 0.054 0.000 3.360 87 L HA 0.299 4.640 4.340 0.002 0.000 0.303 87 L C 1.167 178.049 176.870 0.021 0.000 1.218 87 L CA -0.373 54.493 54.840 0.043 0.000 1.059 87 L CB 1.123 43.218 42.059 0.060 0.000 1.468 87 L HN -0.160 nan 8.230 nan 0.000 0.614 88 G N 1.753 110.559 108.800 0.010 0.000 2.690 88 G HA2 0.292 4.253 3.960 0.002 0.000 0.239 88 G HA3 0.292 4.253 3.960 0.002 0.000 0.239 88 G C -2.188 172.721 174.900 0.014 0.000 1.233 88 G CA -0.346 44.759 45.100 0.009 0.000 0.847 88 G HN -0.089 nan 8.290 nan 0.000 0.588 89 P HA 0.279 nan 4.420 nan 0.000 0.277 89 P C -0.233 177.105 177.300 0.063 0.000 1.240 89 P CA -0.384 62.742 63.100 0.043 0.000 0.798 89 P CB 1.221 32.944 31.700 0.038 0.000 0.979 90 I N 1.441 122.087 120.570 0.128 0.000 2.471 90 I HA -0.019 4.152 4.170 0.002 0.000 0.286 90 I C 1.380 177.679 176.117 0.303 0.000 1.079 90 I CA 0.353 61.753 61.300 0.167 0.000 1.398 90 I CB 0.447 38.503 38.000 0.093 0.000 1.403 90 I HN 0.324 nan 8.210 nan 0.000 0.530 91 S N 3.519 119.292 115.700 0.122 0.000 2.475 91 S HA 0.292 4.763 4.470 0.002 0.000 0.224 91 S C 0.638 175.241 174.600 0.004 0.000 1.042 91 S CA 0.143 58.331 58.200 -0.021 0.000 0.935 91 S CB 0.663 63.782 63.200 -0.135 0.000 0.801 91 S HN 0.859 nan 8.310 nan 0.000 0.509 92 G N 0.657 109.516 108.800 0.099 0.000 2.660 92 G HA2 0.606 4.567 3.960 0.002 0.000 0.290 92 G HA3 0.606 4.567 3.960 0.002 0.000 0.290 92 G C -2.368 172.574 174.900 0.071 0.000 1.432 92 G CA -0.614 44.549 45.100 0.106 0.000 0.807 92 G HN 0.181 nan 8.290 nan 0.000 0.485 93 L N -0.044 121.206 121.223 0.045 0.000 2.431 93 L HA 0.786 5.127 4.340 0.002 0.000 0.266 93 L C -1.278 175.538 176.870 -0.091 0.000 0.978 93 L CA -0.780 54.027 54.840 -0.054 0.000 0.822 93 L CB 1.882 43.878 42.059 -0.104 0.000 1.310 93 L HN 0.482 nan 8.230 nan 0.000 0.409 94 I N 5.186 125.680 120.570 -0.127 0.000 2.405 94 I HA 0.501 4.672 4.170 0.002 0.000 0.280 94 I C 0.108 176.155 176.117 -0.117 0.000 1.027 94 I CA -0.658 60.532 61.300 -0.184 0.000 1.161 94 I CB 1.751 39.562 38.000 -0.316 0.000 1.300 94 I HN 0.823 nan 8.210 nan 0.000 0.463 95 A N 5.476 128.235 122.820 -0.101 0.000 2.666 95 A HA 0.182 4.503 4.320 0.002 0.000 0.312 95 A C 0.861 178.421 177.584 -0.040 0.000 1.471 95 A CA -0.235 51.758 52.037 -0.072 0.000 1.134 95 A CB -0.295 18.657 19.000 -0.081 0.000 1.129 95 A HN 0.830 nan 8.150 nan 0.000 0.539 96 N N 2.371 121.075 118.700 0.006 0.000 2.332 96 N HA 0.054 4.795 4.740 0.002 0.000 0.190 96 N C 0.708 176.264 175.510 0.076 0.000 1.117 96 N CA 0.616 53.714 53.050 0.079 0.000 0.883 96 N CB 0.248 38.852 38.487 0.194 0.000 1.089 96 N HN 0.595 nan 8.380 nan 0.000 0.480 97 A N 0.633 123.481 122.820 0.048 0.000 2.565 97 A HA 0.488 4.810 4.320 0.002 0.000 0.237 97 A C 0.525 178.121 177.584 0.020 0.000 1.053 97 A CA 0.706 52.770 52.037 0.044 0.000 0.755 97 A CB -0.168 18.848 19.000 0.027 0.000 0.980 97 A HN 0.401 nan 8.150 nan 0.000 0.506 98 G N -0.279 108.542 108.800 0.036 0.000 2.677 98 G HA2 0.717 4.679 3.960 0.002 0.000 0.291 98 G HA3 0.717 4.679 3.960 0.002 0.000 0.291 98 G C -0.821 174.105 174.900 0.044 0.000 1.435 98 G CA 0.162 45.277 45.100 0.025 0.000 0.826 98 G HN 2.054 nan 8.290 nan 0.000 0.491 99 V N -2.614 117.314 119.914 0.022 0.000 3.182 99 V HA 0.990 5.111 4.120 0.002 0.000 0.308 99 V C -0.365 175.825 176.094 0.161 0.000 1.240 99 V CA -0.524 61.800 62.300 0.040 0.000 1.063 99 V CB 1.341 33.048 31.823 -0.194 0.000 1.076 99 V HN 1.508 nan 8.190 nan 0.000 0.446 100 S N -0.614 115.204 115.700 0.197 0.000 2.596 100 S HA 0.870 5.341 4.470 0.002 0.000 0.270 100 S C -1.786 172.987 174.600 0.289 0.000 1.155 100 S CA -0.303 58.036 58.200 0.232 0.000 0.827 100 S CB 2.032 65.210 63.200 -0.036 0.000 1.130 100 S HN 1.427 nan 8.310 nan 0.000 0.467 101 V N 2.526 122.603 119.914 0.270 0.000 2.569 101 V HA 0.506 4.627 4.120 0.002 0.000 0.301 101 V C -0.895 175.277 176.094 0.130 0.000 1.044 101 V CA -0.624 61.816 62.300 0.232 0.000 0.874 101 V CB 1.723 33.733 31.823 0.310 0.000 1.002 101 V HN 0.695 nan 8.190 nan 0.000 0.424 102 V N 5.788 125.750 119.914 0.080 0.000 2.311 102 V HA 0.588 4.709 4.120 0.002 0.000 0.275 102 V C -0.038 176.073 176.094 0.027 0.000 1.022 102 V CA -0.413 61.913 62.300 0.043 0.000 0.830 102 V CB 0.874 32.716 31.823 0.032 0.000 1.012 102 V HN 0.891 nan 8.190 nan 0.000 0.452 103 K N 4.668 125.070 120.400 0.004 0.000 2.568 103 K HA 0.483 4.805 4.320 0.002 0.000 0.273 103 K C -3.047 173.534 176.600 -0.031 0.000 0.951 103 K CA -1.941 54.340 56.287 -0.009 0.000 0.854 103 K CB 2.805 35.298 32.500 -0.011 0.000 1.424 103 K HN 0.217 nan 8.250 nan 0.000 0.427 104 P HA -0.053 nan 4.420 nan 0.000 0.266 104 P C 0.044 177.311 177.300 -0.055 0.000 1.195 104 P CA 0.250 63.334 63.100 -0.027 0.000 0.768 104 P CB 0.697 32.388 31.700 -0.014 0.000 0.838 105 A N 3.302 126.084 122.820 -0.063 0.000 1.917 105 A HA -0.229 4.093 4.320 0.002 0.000 0.219 105 A C 2.019 179.561 177.584 -0.069 0.000 1.182 105 A CA 2.675 54.654 52.037 -0.097 0.000 0.633 105 A CB -2.110 16.856 19.000 -0.057 0.000 0.819 105 A HN 0.632 nan 8.150 nan 0.000 0.448 106 T N -2.354 112.181 114.554 -0.032 0.000 2.897 106 T HA -0.116 4.236 4.350 0.002 0.000 0.271 106 T C 1.181 175.875 174.700 -0.009 0.000 1.084 106 T CA 1.564 63.656 62.100 -0.014 0.000 1.123 106 T CB -0.217 68.647 68.868 -0.006 0.000 0.865 106 T HN 0.475 nan 8.240 nan 0.000 0.496 107 E N 0.627 120.817 120.200 -0.017 0.000 2.472 107 E HA 0.330 4.682 4.350 0.002 0.000 0.196 107 E C 0.637 177.242 176.600 0.009 0.000 1.033 107 E CA -0.157 56.242 56.400 -0.001 0.000 0.886 107 E CB -0.096 29.604 29.700 0.000 0.000 0.944 107 E HN 0.569 nan 8.360 nan 0.000 0.492 108 L N 1.973 123.178 121.223 -0.030 0.000 2.456 108 L HA 0.054 4.395 4.340 0.002 0.000 0.272 108 L C 1.032 177.989 176.870 0.144 0.000 1.189 108 L CA 0.213 55.048 54.840 -0.007 0.000 0.846 108 L CB 0.324 42.190 42.059 -0.322 0.000 1.111 108 L HN 0.018 nan 8.230 nan 0.000 0.475 109 T N -2.779 111.927 114.554 0.254 0.000 2.938 109 T HA 0.197 4.548 4.350 0.002 0.000 0.285 109 T C 0.876 175.818 174.700 0.402 0.000 1.028 109 T CA -0.643 61.616 62.100 0.266 0.000 1.005 109 T CB 1.296 70.283 68.868 0.198 0.000 1.157 109 T HN 0.523 nan 8.240 nan 0.000 0.550 110 H N -0.012 119.172 119.070 0.190 0.000 2.421 110 H HA 0.004 4.561 4.556 0.002 0.000 0.298 110 H C 1.962 177.426 175.328 0.226 0.000 1.087 110 H CA 2.183 58.324 56.048 0.155 0.000 1.330 110 H CB -0.057 29.737 29.762 0.052 0.000 1.388 110 H HN 0.927 nan 8.280 nan 0.000 0.526 111 E N -0.116 120.277 120.200 0.320 0.000 2.077 111 E HA -0.148 4.203 4.350 0.002 0.000 0.193 111 E C 1.511 178.305 176.600 0.324 0.000 0.989 111 E CA 1.290 57.831 56.400 0.235 0.000 0.800 111 E CB 0.176 29.965 29.700 0.148 0.000 0.746 111 E HN 0.426 nan 8.360 nan 0.000 0.452 112 D N 0.001 120.637 120.400 0.392 0.000 2.144 112 D HA -0.168 4.473 4.640 0.002 0.000 0.199 112 D C 1.671 178.336 176.300 0.609 0.000 0.984 112 D CA 0.772 55.073 54.000 0.502 0.000 0.834 112 D CB -0.411 40.696 40.800 0.512 0.000 0.955 112 D HN 0.232 nan 8.370 nan 0.000 0.465 113 F N 1.854 122.021 119.950 0.362 0.000 2.075 113 F HA -0.189 4.339 4.527 0.001 0.000 0.297 113 F C 2.300 178.149 175.800 0.082 0.000 1.113 113 F CA 1.788 59.699 58.000 -0.149 0.000 1.218 113 F CB -0.172 38.551 39.000 -0.462 0.000 0.984 113 F HN -0.060 nan 8.300 nan 0.000 0.472 114 A N 0.245 123.237 122.820 0.287 0.000 1.883 114 A HA -0.251 4.070 4.320 0.002 0.000 0.217 114 A C 2.125 179.794 177.584 0.142 0.000 1.186 114 A CA 1.761 53.896 52.037 0.164 0.000 0.624 114 A CB -1.668 17.438 19.000 0.176 0.000 0.822 114 A HN 0.573 nan 8.150 nan 0.000 0.444 115 F N 0.842 120.848 119.950 0.093 0.000 2.069 115 F HA -0.181 4.347 4.527 0.002 0.000 0.298 115 F C 2.266 178.112 175.800 0.076 0.000 1.113 115 F CA 2.129 60.184 58.000 0.092 0.000 1.214 115 F CB -0.597 38.477 39.000 0.123 0.000 0.978 115 F HN 0.031 nan 8.300 nan 0.000 0.474 116 V N -0.804 119.072 119.914 -0.063 0.000 2.307 116 V HA -0.300 3.821 4.120 0.002 0.000 0.245 116 V C 2.160 178.088 176.094 -0.277 0.000 1.045 116 V CA 2.030 64.208 62.300 -0.204 0.000 1.024 116 V CB -1.058 30.816 31.823 0.085 0.000 0.651 116 V HN 0.358 nan 8.190 nan 0.000 0.449 117 Y N 0.359 120.419 120.300 -0.400 0.000 2.314 117 Y HA -0.147 4.404 4.550 0.001 0.000 0.293 117 Y C 2.395 178.184 175.900 -0.185 0.000 1.129 117 Y CA 1.409 59.272 58.100 -0.394 0.000 1.201 117 Y CB -0.385 37.624 38.460 -0.753 0.000 0.999 117 Y HN 0.288 nan 8.280 nan 0.000 0.541 118 D N -0.888 119.504 120.400 -0.013 0.000 2.178 118 D HA -0.137 4.504 4.640 0.002 0.000 0.201 118 D C 2.161 178.507 176.300 0.078 0.000 0.980 118 D CA 1.104 55.151 54.000 0.078 0.000 0.842 118 D CB -0.025 40.808 40.800 0.056 0.000 0.948 118 D HN 0.151 nan 8.370 nan 0.000 0.472 119 V N 0.537 120.402 119.914 -0.081 0.000 2.436 119 V HA -0.061 4.060 4.120 0.002 0.000 0.240 119 V C 1.729 177.758 176.094 -0.108 0.000 1.040 119 V CA 0.915 63.157 62.300 -0.096 0.000 1.052 119 V CB -0.321 31.387 31.823 -0.192 0.000 0.707 119 V HN 0.052 nan 8.190 nan 0.000 0.469 120 N N 0.059 118.647 118.700 -0.186 0.000 2.331 120 N HA -0.070 4.671 4.740 0.002 0.000 0.180 120 N C 1.317 176.709 175.510 -0.197 0.000 1.019 120 N CA 1.222 54.141 53.050 -0.218 0.000 0.881 120 N CB 0.133 38.418 38.487 -0.338 0.000 0.972 120 N HN 0.404 nan 8.380 nan 0.000 0.435 121 V N -1.219 118.606 119.914 -0.148 0.000 3.054 121 V HA 0.117 4.238 4.120 0.002 0.000 0.227 121 V C 1.496 177.638 176.094 0.081 0.000 1.252 121 V CA -0.041 62.227 62.300 -0.053 0.000 1.279 121 V CB -0.650 31.151 31.823 -0.037 0.000 1.118 121 V HN 0.009 nan 8.190 nan 0.000 0.504 122 F N 2.810 122.773 119.950 0.022 0.000 2.134 122 F HA 0.031 4.559 4.527 0.001 0.000 0.299 122 F C 2.132 178.007 175.800 0.124 0.000 1.097 122 F CA 1.869 59.934 58.000 0.110 0.000 1.264 122 F CB -0.755 38.293 39.000 0.079 0.000 1.001 122 F HN 0.144 nan 8.300 nan 0.000 0.479 123 G N -0.058 108.746 108.800 0.007 0.000 2.440 123 G HA2 -0.226 3.735 3.960 0.002 0.000 0.218 123 G HA3 -0.226 3.735 3.960 0.002 0.000 0.218 123 G C 1.776 176.576 174.900 -0.167 0.000 1.154 123 G CA 1.266 46.305 45.100 -0.102 0.000 0.767 123 G HN 0.341 nan 8.290 nan 0.000 0.552 124 V N 0.589 120.439 119.914 -0.107 0.000 2.261 124 V HA -0.140 3.981 4.120 0.002 0.000 0.246 124 V C 2.332 178.355 176.094 -0.119 0.000 1.047 124 V CA 1.929 64.170 62.300 -0.098 0.000 1.015 124 V CB -0.734 31.052 31.823 -0.062 0.000 0.642 124 V HN 0.403 nan 8.190 nan 0.000 0.446 125 F N 2.188 122.007 119.950 -0.219 0.000 2.065 125 F HA -0.272 4.256 4.527 0.001 0.000 0.298 125 F C 2.294 177.925 175.800 -0.282 0.000 1.112 125 F CA 2.404 60.274 58.000 -0.217 0.000 1.212 125 F CB -0.659 38.209 39.000 -0.220 0.000 0.975 125 F HN 0.240 nan 8.300 nan 0.000 0.476 126 N N -0.217 118.014 118.700 -0.782 0.000 2.069 126 N HA -0.175 4.566 4.740 0.002 0.000 0.191 126 N C 1.735 176.914 175.510 -0.553 0.000 1.031 126 N CA 2.398 54.951 53.050 -0.829 0.000 0.852 126 N CB -0.743 37.266 38.487 -0.797 0.000 1.018 126 N HN 0.398 nan 8.380 nan 0.000 0.423 127 T N -0.448 113.868 114.554 -0.397 0.000 2.708 127 T HA -0.116 4.235 4.350 0.002 0.000 0.266 127 T C 2.168 176.672 174.700 -0.327 0.000 1.037 127 T CA 1.335 63.251 62.100 -0.307 0.000 1.146 127 T CB -0.733 68.003 68.868 -0.219 0.000 0.865 127 T HN 0.365 nan 8.240 nan 0.000 0.435 128 C N 1.443 120.574 119.300 -0.282 0.000 2.432 128 C HA -0.014 4.447 4.460 0.002 0.000 0.277 128 C C 2.929 177.776 174.990 -0.239 0.000 1.249 128 C CA 0.400 59.318 59.018 -0.167 0.000 1.725 128 C CB -0.934 26.828 27.740 0.035 0.000 2.028 128 C HN 0.477 nan 8.230 nan 0.000 0.477 129 R N 1.545 121.822 120.500 -0.372 0.000 2.081 129 R HA -0.107 4.234 4.340 0.002 0.000 0.235 129 R C 2.196 178.240 176.300 -0.427 0.000 1.131 129 R CA 2.116 57.978 56.100 -0.397 0.000 0.960 129 R CB -0.745 29.126 30.300 -0.716 0.000 0.856 129 R HN 0.476 nan 8.270 nan 0.000 0.436 130 A N 0.419 122.986 122.820 -0.421 0.000 1.877 130 A HA -0.099 4.222 4.320 0.002 0.000 0.216 130 A C 2.466 179.768 177.584 -0.471 0.000 1.186 130 A CA 1.715 53.528 52.037 -0.374 0.000 0.620 130 A CB -0.627 18.180 19.000 -0.322 0.000 0.822 130 A HN 0.200 nan 8.150 nan 0.000 0.443 131 V N -0.198 119.362 119.914 -0.590 0.000 2.307 131 V HA -0.215 3.907 4.120 0.002 0.000 0.245 131 V C 3.069 178.502 176.094 -1.100 0.000 1.045 131 V CA 1.894 63.651 62.300 -0.905 0.000 1.024 131 V CB -1.256 29.950 31.823 -1.028 0.000 0.651 131 V HN 0.613 nan 8.190 nan 0.000 0.449 132 A N -0.392 121.885 122.820 -0.906 0.000 1.908 132 A HA -0.252 4.069 4.320 0.002 0.000 0.218 132 A C 2.299 179.532 177.584 -0.584 0.000 1.181 132 A CA 1.998 53.533 52.037 -0.837 0.000 0.627 132 A CB -0.458 17.569 19.000 -1.621 0.000 0.818 132 A HN 0.530 nan 8.150 nan 0.000 0.445 133 K N -1.044 119.058 120.400 -0.496 0.000 2.097 133 K HA -0.115 4.207 4.320 0.002 0.000 0.206 133 K C 1.908 178.365 176.600 -0.238 0.000 1.049 133 K CA 1.315 57.418 56.287 -0.307 0.000 0.933 133 K CB -0.339 32.021 32.500 -0.233 0.000 0.717 133 K HN 0.407 nan 8.250 nan 0.000 0.442 134 L N 0.312 121.353 121.223 -0.304 0.000 2.046 134 L HA -0.147 4.194 4.340 0.002 0.000 0.208 134 L C 1.832 178.655 176.870 -0.079 0.000 1.077 134 L CA 1.653 56.359 54.840 -0.223 0.000 0.747 134 L CB -0.512 41.355 42.059 -0.320 0.000 0.896 134 L HN 0.256 nan 8.230 nan 0.000 0.432 135 W N -0.214 120.960 121.300 -0.209 0.000 2.358 135 W HA -0.100 4.560 4.660 0.001 0.000 0.303 135 W C 2.504 178.916 176.519 -0.177 0.000 1.208 135 W CA 0.977 58.208 57.345 -0.191 0.000 1.274 135 W CB -1.068 28.257 29.460 -0.225 0.000 1.138 135 W HN 0.189 nan 8.180 nan 0.000 0.515 136 L N -0.172 121.058 121.223 0.011 0.000 2.046 136 L HA -0.243 4.098 4.340 0.002 0.000 0.208 136 L C 2.656 179.509 176.870 -0.028 0.000 1.077 136 L CA 1.723 56.536 54.840 -0.044 0.000 0.747 136 L CB -1.036 40.956 42.059 -0.111 0.000 0.896 136 L HN 0.025 nan 8.230 nan 0.000 0.432 137 Q N 0.764 120.541 119.800 -0.038 0.000 2.084 137 Q HA -0.214 4.127 4.340 0.002 0.000 0.202 137 Q C 1.556 177.547 176.000 -0.014 0.000 0.978 137 Q CA 1.588 57.372 55.803 -0.031 0.000 0.844 137 Q CB 0.159 28.869 28.738 -0.045 0.000 0.898 137 Q HN 0.412 nan 8.270 nan 0.000 0.426 138 K N 0.123 120.525 120.400 0.003 0.000 2.410 138 K HA 0.073 4.394 4.320 0.002 0.000 0.200 138 K C -0.455 176.147 176.600 0.002 0.000 1.023 138 K CA 0.001 56.292 56.287 0.008 0.000 1.149 138 K CB 0.493 33.008 32.500 0.026 0.000 0.859 138 K HN 0.244 nan 8.250 nan 0.000 0.514 139 Q N 1.096 120.894 119.800 -0.004 0.000 2.435 139 Q HA -0.239 4.102 4.340 0.002 0.000 0.312 139 Q C -0.925 175.046 176.000 -0.049 0.000 1.333 139 Q CA 0.731 56.520 55.803 -0.024 0.000 0.883 139 Q CB -1.448 27.276 28.738 -0.025 0.000 1.170 139 Q HN 0.453 nan 8.270 nan 0.000 0.443 140 Q N 0.127 119.894 119.800 -0.055 0.000 2.257 140 Q HA 0.527 4.868 4.340 0.002 0.000 0.262 140 Q C -0.378 175.415 176.000 -0.346 0.000 0.997 140 Q CA -0.710 54.994 55.803 -0.165 0.000 0.873 140 Q CB 1.802 30.477 28.738 -0.105 0.000 1.312 140 Q HN 0.064 nan 8.270 nan 0.000 0.450 141 K N 0.127 120.258 120.400 -0.448 0.000 2.095 141 K HA 0.785 5.106 4.320 0.002 0.000 0.252 141 K C -0.345 175.660 176.600 -0.991 0.000 0.977 141 K CA -0.603 55.362 56.287 -0.538 0.000 0.900 141 K CB 1.570 33.878 32.500 -0.321 0.000 1.060 141 K HN 0.764 nan 8.250 nan 0.000 0.449 142 G N -0.425 107.748 108.800 -1.046 0.000 2.576 142 G HA2 0.364 4.325 3.960 0.002 0.000 0.290 142 G HA3 0.364 4.325 3.960 0.002 0.000 0.290 142 G C -1.720 172.821 174.900 -0.598 0.000 1.442 142 G CA -0.458 43.841 45.100 -1.336 0.000 0.792 142 G HN 0.373 nan 8.290 nan 0.000 0.491 143 S N -0.902 114.629 115.700 -0.281 0.000 2.526 143 S HA 0.803 5.274 4.470 0.002 0.000 0.293 143 S C -0.863 173.812 174.600 0.125 0.000 1.092 143 S CA -0.684 57.496 58.200 -0.033 0.000 0.980 143 S CB 0.958 64.122 63.200 -0.061 0.000 1.048 143 S HN 0.544 nan 8.310 nan 0.000 0.483 144 I N 3.749 124.400 120.570 0.135 0.000 2.498 144 I HA 0.491 4.662 4.170 0.002 0.000 0.290 144 I C -1.022 175.109 176.117 0.023 0.000 1.032 144 I CA -0.946 60.419 61.300 0.109 0.000 1.073 144 I CB 2.203 40.305 38.000 0.169 0.000 1.251 144 I HN 0.311 nan 8.210 nan 0.000 0.426 145 V N 6.793 126.680 119.914 -0.046 0.000 2.448 145 V HA 0.415 4.536 4.120 0.002 0.000 0.295 145 V C -0.169 175.862 176.094 -0.104 0.000 1.025 145 V CA -0.688 61.558 62.300 -0.090 0.000 0.859 145 V CB 2.163 33.880 31.823 -0.178 0.000 0.988 145 V HN 0.387 nan 8.190 nan 0.000 0.431 146 V N 3.563 123.434 119.914 -0.072 0.000 2.398 146 V HA 0.339 4.460 4.120 0.002 0.000 0.286 146 V C 0.431 176.491 176.094 -0.056 0.000 1.026 146 V CA -0.447 61.813 62.300 -0.066 0.000 0.868 146 V CB 2.002 33.793 31.823 -0.053 0.000 0.982 146 V HN 0.924 nan 8.190 nan 0.000 0.443 147 T N 4.055 118.592 114.554 -0.029 0.000 2.738 147 T HA 0.204 4.555 4.350 0.002 0.000 0.294 147 T C 0.633 175.333 174.700 -0.000 0.000 0.914 147 T CA 0.341 62.462 62.100 0.035 0.000 1.052 147 T CB 0.959 69.911 68.868 0.140 0.000 0.897 147 T HN 0.773 nan 8.240 nan 0.000 0.522 148 S N 2.835 118.520 115.700 -0.025 0.000 3.757 148 S HA 0.764 5.235 4.470 0.002 0.000 0.190 148 S C 0.295 174.878 174.600 -0.029 0.000 0.948 148 S CA -0.169 57.992 58.200 -0.065 0.000 1.592 148 S CB 0.656 63.798 63.200 -0.097 0.000 0.656 148 S HN 0.738 nan 8.310 nan 0.000 0.640 149 S N -1.227 114.462 115.700 -0.017 0.000 2.683 149 S HA 0.167 4.638 4.470 0.002 0.000 0.278 149 S C 0.326 174.992 174.600 0.110 0.000 1.059 149 S CA 0.120 58.346 58.200 0.043 0.000 0.847 149 S CB 0.067 63.299 63.200 0.053 0.000 1.078 149 S HN 0.751 nan 8.310 nan 0.000 0.456 150 M N 1.900 121.578 119.600 0.131 0.000 2.460 150 M HA 0.118 4.599 4.480 0.002 0.000 0.263 150 M C 1.222 177.560 176.300 0.064 0.000 1.071 150 M CA 1.833 57.231 55.300 0.164 0.000 1.096 150 M CB -0.667 31.937 32.600 0.006 0.000 1.408 150 M HN 0.379 nan 8.290 nan 0.000 0.463 151 S N 1.433 117.160 115.700 0.046 0.000 2.537 151 S HA -0.089 4.382 4.470 0.002 0.000 0.240 151 S C 2.027 176.643 174.600 0.028 0.000 0.981 151 S CA 1.351 59.584 58.200 0.054 0.000 0.948 151 S CB -0.545 62.744 63.200 0.148 0.000 0.759 151 S HN 0.829 nan 8.310 nan 0.000 0.531 152 S N 0.986 116.709 115.700 0.040 0.000 2.447 152 S HA -0.036 4.435 4.470 0.002 0.000 0.233 152 S C 1.633 176.268 174.600 0.058 0.000 1.006 152 S CA 0.508 58.728 58.200 0.034 0.000 0.957 152 S CB -0.094 63.139 63.200 0.055 0.000 0.773 152 S HN 0.395 nan 8.310 nan 0.000 0.507 153 Q N 0.625 120.461 119.800 0.059 0.000 2.423 153 Q HA 0.471 4.812 4.340 0.002 0.000 0.231 153 Q C 1.033 177.034 176.000 0.002 0.000 0.894 153 Q CA 0.428 56.240 55.803 0.015 0.000 0.938 153 Q CB 0.475 29.173 28.738 -0.066 0.000 1.079 153 Q HN 0.833 nan 8.270 nan 0.000 0.552 154 I N -2.971 117.604 120.570 0.007 0.000 3.145 154 I HA 0.505 4.676 4.170 0.002 0.000 0.313 154 I C -0.716 175.433 176.117 0.053 0.000 1.122 154 I CA -1.406 59.908 61.300 0.023 0.000 0.987 154 I CB 1.813 39.818 38.000 0.008 0.000 1.236 154 I HN -0.322 nan 8.210 nan 0.000 0.453 155 I N 2.776 123.388 120.570 0.070 0.000 2.336 155 I HA 0.340 4.511 4.170 0.002 0.000 0.292 155 I C -0.175 176.010 176.117 0.113 0.000 0.991 155 I CA -0.297 61.060 61.300 0.094 0.000 1.227 155 I CB 0.648 38.700 38.000 0.088 0.000 1.366 155 I HN 0.680 nan 8.210 nan 0.000 0.466 156 N N 4.962 123.744 118.700 0.136 0.000 2.444 156 N HA 0.234 4.975 4.740 0.002 0.000 0.255 156 N C -0.307 175.324 175.510 0.201 0.000 1.255 156 N CA -0.303 52.864 53.050 0.195 0.000 0.933 156 N CB 0.693 39.314 38.487 0.224 0.000 1.143 156 N HN 0.471 nan 8.380 nan 0.000 0.453 157 Q N -0.261 119.694 119.800 0.259 0.000 2.266 157 Q HA 0.353 4.694 4.340 0.002 0.000 0.261 157 Q C 0.063 176.206 176.000 0.238 0.000 0.985 157 Q CA -0.575 55.370 55.803 0.237 0.000 0.873 157 Q CB 1.714 30.651 28.738 0.333 0.000 1.306 157 Q HN 0.801 nan 8.270 nan 0.000 0.447 158 S N -0.765 115.015 115.700 0.134 0.000 2.506 158 S HA 0.144 4.615 4.470 0.002 0.000 0.219 158 S C 0.607 175.181 174.600 -0.042 0.000 1.031 158 S CA 0.208 58.459 58.200 0.084 0.000 0.911 158 S CB 0.369 63.594 63.200 0.042 0.000 0.812 158 S HN 0.593 nan 8.310 nan 0.000 0.497 159 S N 0.330 115.882 115.700 -0.246 0.000 2.643 159 S HA 0.618 5.089 4.470 0.002 0.000 0.270 159 S C -1.111 173.030 174.600 -0.766 0.000 1.166 159 S CA -0.993 56.800 58.200 -0.678 0.000 0.815 159 S CB 0.551 63.572 63.200 -0.298 0.000 1.139 159 S HN 0.326 nan 8.310 nan 0.000 0.472 160 L N 3.144 123.965 121.223 -0.670 0.000 2.660 160 L HA 0.282 4.623 4.340 0.002 0.000 0.272 160 L C 1.089 177.919 176.870 -0.068 0.000 1.194 160 L CA 1.504 56.236 54.840 -0.181 0.000 0.945 160 L CB -1.413 40.606 42.059 -0.065 0.000 1.212 160 L HN 0.989 nan 8.230 nan 0.000 0.490 161 N N 2.472 121.185 118.700 0.023 0.000 2.708 161 N HA -0.164 4.578 4.740 0.002 0.000 0.251 161 N C 0.064 175.578 175.510 0.008 0.000 1.123 161 N CA 0.605 53.669 53.050 0.024 0.000 0.739 161 N CB -0.689 37.804 38.487 0.009 0.000 1.113 161 N HN 0.888 nan 8.380 nan 0.000 0.561 162 G N 0.125 108.922 108.800 -0.005 0.000 2.626 162 G HA2 0.450 4.411 3.960 0.002 0.000 0.304 162 G HA3 0.450 4.411 3.960 0.002 0.000 0.304 162 G C -0.461 174.454 174.900 0.026 0.000 1.385 162 G CA -0.029 45.066 45.100 -0.010 0.000 0.957 162 G HN 0.203 nan 8.290 nan 0.000 0.504 163 S N 1.403 117.126 115.700 0.038 0.000 2.562 163 S HA 0.171 4.642 4.470 0.002 0.000 0.281 163 S C 0.346 174.982 174.600 0.060 0.000 1.333 163 S CA -0.520 57.717 58.200 0.060 0.000 1.052 163 S CB 0.627 63.859 63.200 0.053 0.000 0.884 163 S HN 0.699 nan 8.310 nan 0.000 0.506 164 L N 6.177 127.452 121.223 0.087 0.000 2.363 164 L HA 0.322 4.663 4.340 0.002 0.000 0.286 164 L C 0.618 177.528 176.870 0.068 0.000 1.106 164 L CA 0.119 55.008 54.840 0.082 0.000 0.859 164 L CB 0.224 42.353 42.059 0.116 0.000 1.223 164 L HN 0.796 nan 8.230 nan 0.000 0.446 165 T N 2.754 117.334 114.554 0.044 0.000 2.840 165 T HA 0.308 4.659 4.350 0.002 0.000 0.276 165 T C 0.160 174.877 174.700 0.028 0.000 0.912 165 T CA -0.210 61.908 62.100 0.030 0.000 1.116 165 T CB -0.240 68.633 68.868 0.009 0.000 0.895 165 T HN 0.782 nan 8.240 nan 0.000 0.570 166 Q N 1.797 121.629 119.800 0.053 0.000 3.214 166 Q HA 0.281 4.622 4.340 0.002 0.000 0.277 166 Q C 0.678 176.760 176.000 0.138 0.000 0.737 166 Q CA -0.677 55.175 55.803 0.082 0.000 0.971 166 Q CB -0.046 28.755 28.738 0.105 0.000 1.528 166 Q HN 0.469 nan 8.270 nan 0.000 0.375 167 V N -2.722 117.220 119.914 0.047 0.000 2.568 167 V HA -0.180 3.941 4.120 0.002 0.000 0.253 167 V C 1.600 177.897 176.094 0.338 0.000 1.072 167 V CA 1.421 63.800 62.300 0.131 0.000 1.084 167 V CB -1.073 30.794 31.823 0.073 0.000 0.676 167 V HN 0.557 nan 8.190 nan 0.000 0.469 168 F N -1.015 119.089 119.950 0.256 0.000 2.259 168 F HA -0.023 4.505 4.527 0.002 0.000 0.298 168 F C 2.419 178.319 175.800 0.166 0.000 1.088 168 F CA 1.477 59.673 58.000 0.326 0.000 1.358 168 F CB -0.292 38.930 39.000 0.370 0.000 1.040 168 F HN 0.252 nan 8.300 nan 0.000 0.505 169 Y N 1.743 122.180 120.300 0.228 0.000 2.109 169 Y HA -0.243 4.308 4.550 0.002 0.000 0.285 169 Y C 2.244 178.167 175.900 0.038 0.000 1.131 169 Y CA 1.787 59.931 58.100 0.074 0.000 1.121 169 Y CB -0.872 37.631 38.460 0.072 0.000 0.987 169 Y HN -0.052 nan 8.280 nan 0.000 0.495 170 N N -0.187 118.605 118.700 0.154 0.000 2.104 170 N HA -0.195 4.546 4.740 0.002 0.000 0.190 170 N C 1.980 177.478 175.510 -0.021 0.000 1.024 170 N CA 1.849 54.921 53.050 0.036 0.000 0.853 170 N CB -0.388 38.187 38.487 0.145 0.000 1.008 170 N HN 0.505 nan 8.380 nan 0.000 0.424 171 S N 0.967 116.722 115.700 0.091 0.000 2.383 171 S HA -0.113 4.358 4.470 0.002 0.000 0.227 171 S C 2.226 176.827 174.600 0.003 0.000 1.026 171 S CA 1.339 59.617 58.200 0.129 0.000 0.981 171 S CB -0.486 62.898 63.200 0.305 0.000 0.818 171 S HN 0.412 nan 8.310 nan 0.000 0.472 172 S N 2.125 117.677 115.700 -0.248 0.000 2.399 172 S HA -0.018 4.454 4.470 0.002 0.000 0.231 172 S C 1.834 176.196 174.600 -0.396 0.000 1.022 172 S CA 0.602 58.422 58.200 -0.633 0.000 0.983 172 S CB -0.379 62.223 63.200 -0.997 0.000 0.803 172 S HN 0.335 nan 8.310 nan 0.000 0.480 173 K N 1.810 121.984 120.400 -0.377 0.000 2.103 173 K HA 0.275 4.596 4.320 0.002 0.000 0.204 173 K C 2.501 179.009 176.600 -0.154 0.000 1.052 173 K CA 1.156 57.263 56.287 -0.300 0.000 0.945 173 K CB -1.139 31.136 32.500 -0.376 0.000 0.722 173 K HN 0.499 nan 8.250 nan 0.000 0.443 174 A N 1.651 124.413 122.820 -0.097 0.000 1.902 174 A HA -0.111 4.210 4.320 0.002 0.000 0.217 174 A C 2.430 179.992 177.584 -0.037 0.000 1.181 174 A CA 2.136 54.152 52.037 -0.035 0.000 0.623 174 A CB -0.656 18.349 19.000 0.008 0.000 0.818 174 A HN 0.279 nan 8.150 nan 0.000 0.443 175 A N -1.037 121.760 122.820 -0.039 0.000 1.883 175 A HA -0.248 4.073 4.320 0.002 0.000 0.217 175 A C 2.428 179.979 177.584 -0.055 0.000 1.186 175 A CA 1.812 53.837 52.037 -0.021 0.000 0.624 175 A CB -1.494 17.517 19.000 0.019 0.000 0.822 175 A HN 0.833 nan 8.150 nan 0.000 0.444 176 C N -0.537 118.703 119.300 -0.099 0.000 2.413 176 C HA -0.085 4.376 4.460 0.002 0.000 0.276 176 C C 3.090 178.031 174.990 -0.083 0.000 1.236 176 C CA 1.768 60.728 59.018 -0.097 0.000 1.735 176 C CB -1.315 26.346 27.740 -0.132 0.000 2.031 176 C HN 0.561 nan 8.230 nan 0.000 0.474 177 S N 0.222 115.871 115.700 -0.085 0.000 2.423 177 S HA -0.143 4.328 4.470 0.002 0.000 0.231 177 S C 1.592 176.147 174.600 -0.076 0.000 1.014 177 S CA 1.635 59.782 58.200 -0.088 0.000 0.965 177 S CB -0.616 62.530 63.200 -0.089 0.000 0.785 177 S HN 0.839 nan 8.310 nan 0.000 0.495 178 N N 1.041 119.705 118.700 -0.059 0.000 2.250 178 N HA 0.000 4.741 4.740 0.002 0.000 0.181 178 N C 1.701 177.171 175.510 -0.067 0.000 1.017 178 N CA 0.478 53.495 53.050 -0.055 0.000 0.866 178 N CB -0.256 38.209 38.487 -0.036 0.000 0.985 178 N HN 0.200 nan 8.380 nan 0.000 0.429 179 L N 0.372 121.557 121.223 -0.063 0.000 2.079 179 L HA -0.078 4.263 4.340 0.002 0.000 0.210 179 L C 1.833 178.645 176.870 -0.097 0.000 1.081 179 L CA 1.317 56.115 54.840 -0.069 0.000 0.752 179 L CB -0.556 41.480 42.059 -0.039 0.000 0.896 179 L HN 0.070 nan 8.230 nan 0.000 0.433 180 V N -0.196 119.666 119.914 -0.087 0.000 2.392 180 V HA -0.324 3.797 4.120 0.002 0.000 0.249 180 V C 2.566 178.594 176.094 -0.110 0.000 1.059 180 V CA 2.178 64.424 62.300 -0.090 0.000 1.051 180 V CB -0.652 31.129 31.823 -0.070 0.000 0.658 180 V HN 0.516 nan 8.190 nan 0.000 0.455 181 K N 0.105 120.444 120.400 -0.102 0.000 2.025 181 K HA -0.087 4.234 4.320 0.002 0.000 0.207 181 K C 2.295 178.816 176.600 -0.132 0.000 1.049 181 K CA 1.456 57.682 56.287 -0.102 0.000 0.933 181 K CB -0.683 31.768 32.500 -0.082 0.000 0.714 181 K HN 0.538 nan 8.250 nan 0.000 0.438 182 G N 1.719 110.433 108.800 -0.143 0.000 2.418 182 G HA2 -0.218 3.743 3.960 0.002 0.000 0.217 182 G HA3 -0.218 3.743 3.960 0.002 0.000 0.217 182 G C 1.528 176.249 174.900 -0.298 0.000 1.158 182 G CA 0.622 45.617 45.100 -0.175 0.000 0.771 182 G HN 0.073 nan 8.290 nan 0.000 0.545 183 L N 0.575 121.561 121.223 -0.395 0.000 2.056 183 L HA 0.012 4.353 4.340 0.002 0.000 0.207 183 L C 3.412 179.885 176.870 -0.661 0.000 1.078 183 L CA 0.890 55.239 54.840 -0.818 0.000 0.749 183 L CB -0.491 41.048 42.059 -0.866 0.000 0.901 183 L HN 0.296 nan 8.230 nan 0.000 0.433 184 A N 0.354 122.996 122.820 -0.297 0.000 1.940 184 A HA -0.196 4.125 4.320 0.002 0.000 0.219 184 A C 2.549 180.063 177.584 -0.116 0.000 1.176 184 A CA 1.826 53.788 52.037 -0.125 0.000 0.631 184 A CB -0.658 18.298 19.000 -0.074 0.000 0.814 184 A HN 0.406 nan 8.150 nan 0.000 0.446 185 A N -0.360 122.367 122.820 -0.155 0.000 1.902 185 A HA -0.167 4.154 4.320 0.002 0.000 0.217 185 A C 1.931 179.461 177.584 -0.089 0.000 1.181 185 A CA 1.656 53.629 52.037 -0.106 0.000 0.623 185 A CB -0.441 18.497 19.000 -0.103 0.000 0.818 185 A HN 0.641 nan 8.150 nan 0.000 0.443 186 E N -1.763 118.327 120.200 -0.184 0.000 2.230 186 E HA -0.109 4.242 4.350 0.002 0.000 0.192 186 E C 1.049 177.745 176.600 0.160 0.000 0.987 186 E CA 0.578 56.928 56.400 -0.084 0.000 0.841 186 E CB -0.029 29.560 29.700 -0.186 0.000 0.783 186 E HN 0.873 nan 8.360 nan 0.000 0.481 187 W N -0.278 121.033 121.300 0.019 0.000 3.220 187 W HA 0.424 5.085 4.660 0.002 0.000 0.328 187 W C 1.784 178.308 176.519 0.008 0.000 1.205 187 W CA -0.436 56.923 57.345 0.024 0.000 1.773 187 W CB -0.532 28.956 29.460 0.045 0.000 1.086 187 W HN 0.035 nan 8.180 nan 0.000 0.622 188 A N 1.187 124.108 122.820 0.168 0.000 1.883 188 A HA -0.245 4.076 4.320 0.002 0.000 0.217 188 A C 2.216 179.841 177.584 0.067 0.000 1.186 188 A CA 2.833 54.919 52.037 0.083 0.000 0.624 188 A CB -1.061 17.953 19.000 0.023 0.000 0.822 188 A HN 0.184 nan 8.150 nan 0.000 0.444 189 S N -0.383 115.361 115.700 0.072 0.000 2.474 189 S HA 0.198 4.669 4.470 0.002 0.000 0.235 189 S C 1.565 176.192 174.600 0.045 0.000 0.997 189 S CA 1.011 59.242 58.200 0.050 0.000 0.949 189 S CB -0.373 62.857 63.200 0.049 0.000 0.766 189 S HN 0.957 nan 8.310 nan 0.000 0.517 190 A N 0.558 123.418 122.820 0.066 0.000 2.307 190 A HA 0.616 4.937 4.320 0.002 0.000 0.218 190 A C 1.569 179.150 177.584 -0.006 0.000 1.228 190 A CA 0.235 52.291 52.037 0.031 0.000 0.857 190 A CB -1.066 17.956 19.000 0.038 0.000 0.897 190 A HN 1.464 nan 8.150 nan 0.000 0.495 191 G N -0.483 108.316 108.800 -0.001 0.000 2.176 191 G HA2 -0.227 3.734 3.960 0.002 0.000 0.252 191 G HA3 -0.227 3.734 3.960 0.002 0.000 0.252 191 G C -0.036 174.819 174.900 -0.075 0.000 1.024 191 G CA 0.476 45.550 45.100 -0.044 0.000 0.755 191 G HN 0.509 nan 8.290 nan 0.000 0.507 192 I N 0.320 120.896 120.570 0.010 0.000 2.362 192 I HA 0.466 4.637 4.170 0.002 0.000 0.289 192 I C 0.669 176.862 176.117 0.126 0.000 0.994 192 I CA -0.813 60.516 61.300 0.048 0.000 1.158 192 I CB 1.338 39.448 38.000 0.184 0.000 1.315 192 I HN 0.012 nan 8.210 nan 0.000 0.451 193 R N 4.998 125.544 120.500 0.076 0.000 2.604 193 R HA 0.803 5.144 4.340 0.002 0.000 0.287 193 R C -1.296 175.077 176.300 0.122 0.000 0.970 193 R CA -0.862 55.283 56.100 0.076 0.000 0.946 193 R CB 2.507 32.818 30.300 0.018 0.000 1.127 193 R HN 0.319 nan 8.270 nan 0.000 0.473 194 V N 2.716 122.688 119.914 0.098 0.000 2.623 194 V HA 0.431 4.552 4.120 0.002 0.000 0.304 194 V C -0.643 175.479 176.094 0.046 0.000 1.054 194 V CA -0.981 61.371 62.300 0.088 0.000 0.882 194 V CB 1.913 33.785 31.823 0.081 0.000 1.002 194 V HN 0.796 nan 8.190 nan 0.000 0.424 195 N N 1.848 120.575 118.700 0.045 0.000 2.416 195 N HA 0.775 5.516 4.740 0.002 0.000 0.276 195 N C -0.794 174.739 175.510 0.038 0.000 1.261 195 N CA -0.453 52.644 53.050 0.077 0.000 0.790 195 N CB 2.827 41.408 38.487 0.157 0.000 1.554 195 N HN 0.812 nan 8.380 nan 0.000 0.481 196 A N 1.043 123.877 122.820 0.024 0.000 2.305 196 A HA 0.652 4.973 4.320 0.002 0.000 0.322 196 A C -0.702 176.874 177.584 -0.014 0.000 1.187 196 A CA -0.580 51.432 52.037 -0.043 0.000 0.825 196 A CB 0.635 19.559 19.000 -0.127 0.000 1.164 196 A HN 0.631 nan 8.150 nan 0.000 0.498 197 L N 2.098 123.306 121.223 -0.025 0.000 2.325 197 L HA 0.595 4.936 4.340 0.002 0.000 0.281 197 L C -0.604 176.254 176.870 -0.020 0.000 1.004 197 L CA -0.104 54.743 54.840 0.010 0.000 0.823 197 L CB 1.765 43.854 42.059 0.050 0.000 1.236 197 L HN 0.565 nan 8.230 nan 0.000 0.415 198 S N 6.137 121.789 115.700 -0.081 0.000 2.577 198 S HA 0.455 4.926 4.470 0.002 0.000 0.294 198 S C -2.507 172.148 174.600 0.090 0.000 1.161 198 S CA -1.064 57.116 58.200 -0.033 0.000 1.143 198 S CB 1.214 64.310 63.200 -0.174 0.000 0.991 198 S HN 0.462 nan 8.310 nan 0.000 0.475 199 P HA 0.282 nan 4.420 nan 0.000 0.272 199 P C 0.639 177.944 177.300 0.008 0.000 1.230 199 P CA -0.099 63.038 63.100 0.061 0.000 0.788 199 P CB 0.573 32.301 31.700 0.047 0.000 0.949 200 G N 0.201 108.977 108.800 -0.040 0.000 2.630 200 G HA2 0.234 4.195 3.960 0.002 0.000 0.223 200 G HA3 0.234 4.195 3.960 0.002 0.000 0.223 200 G C -0.881 173.848 174.900 -0.286 0.000 1.434 200 G CA -0.546 44.446 45.100 -0.181 0.000 1.057 200 G HN 0.381 nan 8.290 nan 0.000 0.570 201 Y N -0.565 119.568 120.300 -0.278 0.000 2.544 201 Y HA 0.348 4.899 4.550 0.002 0.000 0.330 201 Y C 0.468 176.058 175.900 -0.518 0.000 1.136 201 Y CA -0.027 57.689 58.100 -0.640 0.000 1.417 201 Y CB 0.838 38.475 38.460 -1.372 0.000 1.229 201 Y HN 0.006 nan 8.280 nan 0.000 0.532 202 V N 3.939 123.743 119.914 -0.183 0.000 2.680 202 V HA 0.228 4.350 4.120 0.002 0.000 0.309 202 V C -0.366 175.838 176.094 0.182 0.000 1.052 202 V CA -1.473 60.837 62.300 0.016 0.000 0.908 202 V CB 1.875 33.704 31.823 0.009 0.000 1.001 202 V HN 0.665 nan 8.190 nan 0.000 0.431 203 N N 3.328 122.185 118.700 0.262 0.000 2.420 203 N HA 0.377 5.118 4.740 0.002 0.000 0.262 203 N C 0.133 175.716 175.510 0.122 0.000 1.144 203 N CA 0.083 53.280 53.050 0.245 0.000 0.952 203 N CB 1.355 39.945 38.487 0.171 0.000 1.081 203 N HN 0.986 nan 8.380 nan 0.000 0.480 204 T N -1.863 112.757 114.554 0.109 0.000 2.773 204 T HA 0.329 4.680 4.350 0.002 0.000 0.278 204 T C 0.714 175.443 174.700 0.049 0.000 1.011 204 T CA -0.725 61.415 62.100 0.066 0.000 1.014 204 T CB 1.264 70.173 68.868 0.069 0.000 1.293 204 T HN 0.103 nan 8.240 nan 0.000 0.554 205 D N 0.320 120.749 120.400 0.049 0.000 2.149 205 D HA -0.117 4.524 4.640 0.002 0.000 0.198 205 D C 1.958 178.295 176.300 0.062 0.000 0.990 205 D CA 1.497 55.525 54.000 0.046 0.000 0.839 205 D CB -0.195 40.656 40.800 0.085 0.000 0.948 205 D HN 0.565 nan 8.370 nan 0.000 0.460 206 Q N -0.103 119.765 119.800 0.112 0.000 2.291 206 Q HA -0.040 4.301 4.340 0.002 0.000 0.205 206 Q C 2.094 178.151 176.000 0.096 0.000 0.970 206 Q CA 1.003 56.900 55.803 0.156 0.000 0.876 206 Q CB -0.273 28.543 28.738 0.129 0.000 0.935 206 Q HN 0.202 nan 8.270 nan 0.000 0.455 207 T N 0.444 115.033 114.554 0.057 0.000 2.746 207 T HA -0.167 4.184 4.350 0.002 0.000 0.267 207 T C 1.860 176.524 174.700 -0.059 0.000 1.039 207 T CA 1.260 63.391 62.100 0.051 0.000 1.142 207 T CB -0.391 68.534 68.868 0.095 0.000 0.866 207 T HN 0.435 nan 8.240 nan 0.000 0.444 208 A N 1.005 123.713 122.820 -0.185 0.000 2.125 208 A HA -0.148 4.173 4.320 0.002 0.000 0.219 208 A C 1.747 179.119 177.584 -0.354 0.000 1.156 208 A CA 1.184 53.030 52.037 -0.317 0.000 0.671 208 A CB -0.533 18.202 19.000 -0.442 0.000 0.794 208 A HN 0.602 nan 8.150 nan 0.000 0.459 209 H N -1.261 117.818 119.070 0.015 0.000 2.705 209 H HA 0.216 4.773 4.556 0.002 0.000 0.269 209 H C 1.056 176.393 175.328 0.015 0.000 0.998 209 H CA 0.391 56.447 56.048 0.014 0.000 1.193 209 H CB -0.330 29.443 29.762 0.019 0.000 1.485 209 H HN 0.737 nan 8.280 nan 0.000 0.521 210 M N 0.515 120.175 119.600 0.100 0.000 2.157 210 M HA 0.165 4.646 4.480 0.002 0.000 0.304 210 M C 0.105 176.432 176.300 0.044 0.000 1.171 210 M CA -0.384 54.961 55.300 0.075 0.000 1.157 210 M CB 0.705 33.350 32.600 0.075 0.000 1.403 210 M HN -0.223 nan 8.290 nan 0.000 0.473 211 D N 1.354 121.777 120.400 0.038 0.000 2.472 211 D HA 0.046 4.687 4.640 0.002 0.000 0.248 211 D C 0.490 176.793 176.300 0.005 0.000 1.174 211 D CA 0.444 54.457 54.000 0.021 0.000 0.883 211 D CB 0.806 41.618 40.800 0.021 0.000 1.149 211 D HN 0.653 nan 8.370 nan 0.000 0.488 212 K N 3.031 123.426 120.400 -0.009 0.000 2.103 212 K HA -0.166 4.155 4.320 0.002 0.000 0.207 212 K C 1.765 178.349 176.600 -0.027 0.000 1.048 212 K CA 1.082 57.349 56.287 -0.032 0.000 0.930 212 K CB 0.144 32.624 32.500 -0.033 0.000 0.716 212 K HN 0.416 nan 8.250 nan 0.000 0.444 213 K N 0.816 121.210 120.400 -0.010 0.000 2.057 213 K HA -0.103 4.218 4.320 0.002 0.000 0.207 213 K C 2.123 178.739 176.600 0.026 0.000 1.049 213 K CA 1.281 57.568 56.287 0.001 0.000 0.931 213 K CB -0.159 32.339 32.500 -0.004 0.000 0.714 213 K HN 0.131 nan 8.250 nan 0.000 0.440 214 I N 0.499 121.085 120.570 0.026 0.000 2.202 214 I HA -0.263 3.908 4.170 0.002 0.000 0.242 214 I C 2.710 178.858 176.117 0.052 0.000 1.091 214 I CA 1.062 62.397 61.300 0.059 0.000 1.368 214 I CB -0.275 37.756 38.000 0.052 0.000 1.058 214 I HN 0.163 nan 8.210 nan 0.000 0.410 215 R N 1.062 121.559 120.500 -0.005 0.000 2.083 215 R HA -0.213 4.128 4.340 0.002 0.000 0.237 215 R C 1.893 178.091 176.300 -0.170 0.000 1.137 215 R CA 2.110 58.150 56.100 -0.101 0.000 0.951 215 R CB -0.169 30.024 30.300 -0.178 0.000 0.851 215 R HN 0.332 nan 8.270 nan 0.000 0.434 216 D N -0.987 119.351 120.400 -0.103 0.000 2.144 216 D HA -0.172 4.469 4.640 0.002 0.000 0.200 216 D C 1.749 178.030 176.300 -0.032 0.000 0.978 216 D CA 1.373 55.322 54.000 -0.085 0.000 0.833 216 D CB -0.377 40.396 40.800 -0.045 0.000 0.961 216 D HN 0.439 nan 8.370 nan 0.000 0.470 217 H N 1.134 120.171 119.070 -0.056 0.000 2.326 217 H HA -0.032 4.525 4.556 0.002 0.000 0.301 217 H C 1.979 177.290 175.328 -0.028 0.000 1.081 217 H CA 1.808 57.836 56.048 -0.032 0.000 1.334 217 H CB 0.024 29.773 29.762 -0.021 0.000 1.385 217 H HN 0.080 nan 8.280 nan 0.000 0.504 218 Q N -0.246 119.455 119.800 -0.165 0.000 2.084 218 Q HA -0.102 4.239 4.340 0.002 0.000 0.202 218 Q C 2.502 178.416 176.000 -0.143 0.000 0.978 218 Q CA 1.286 56.906 55.803 -0.305 0.000 0.844 218 Q CB -0.135 28.271 28.738 -0.554 0.000 0.898 218 Q HN 0.620 nan 8.270 nan 0.000 0.426 219 A N 1.062 123.880 122.820 -0.004 0.000 2.015 219 A HA -0.145 4.176 4.320 0.002 0.000 0.219 219 A C 2.205 179.798 177.584 0.016 0.000 1.163 219 A CA 1.416 53.499 52.037 0.077 0.000 0.646 219 A CB -0.497 18.455 19.000 -0.079 0.000 0.806 219 A HN 0.430 nan 8.150 nan 0.000 0.448 220 S N -0.691 114.968 115.700 -0.068 0.000 2.474 220 S HA -0.086 4.385 4.470 0.002 0.000 0.235 220 S C 1.127 175.702 174.600 -0.042 0.000 0.997 220 S CA 1.283 59.447 58.200 -0.059 0.000 0.949 220 S CB -0.533 62.618 63.200 -0.081 0.000 0.766 220 S HN 0.676 nan 8.310 nan 0.000 0.517 221 N N 0.044 118.720 118.700 -0.039 0.000 2.282 221 N HA 0.353 5.094 4.740 0.002 0.000 0.240 221 N C -0.993 174.688 175.510 0.284 0.000 1.182 221 N CA -0.185 52.892 53.050 0.045 0.000 0.874 221 N CB 0.369 38.824 38.487 -0.054 0.000 1.126 221 N HN 0.393 nan 8.380 nan 0.000 0.516 222 I N 1.320 122.034 120.570 0.240 0.000 2.315 222 I HA 0.262 4.433 4.170 0.002 0.000 0.291 222 I C -1.615 174.648 176.117 0.244 0.000 1.006 222 I CA -2.207 59.246 61.300 0.255 0.000 1.265 222 I CB 1.715 39.848 38.000 0.221 0.000 1.387 222 I HN -0.142 nan 8.210 nan 0.000 0.475 223 P HA -0.205 nan 4.420 nan 0.000 0.217 223 P C 1.473 178.840 177.300 0.112 0.000 1.151 223 P CA 1.093 64.295 63.100 0.170 0.000 0.849 223 P CB 0.204 31.879 31.700 -0.041 0.000 0.787 224 L N -1.310 119.964 121.223 0.084 0.000 2.551 224 L HA 0.055 4.396 4.340 0.002 0.000 0.228 224 L C 0.521 177.444 176.870 0.088 0.000 1.153 224 L CA 1.123 56.007 54.840 0.074 0.000 0.851 224 L CB -1.454 40.644 42.059 0.066 0.000 0.959 224 L HN 0.069 nan 8.230 nan 0.000 0.451 225 N N 0.848 119.613 118.700 0.109 0.000 2.741 225 N HA -0.231 4.510 4.740 0.002 0.000 0.250 225 N C 0.056 175.618 175.510 0.087 0.000 1.115 225 N CA 1.112 54.217 53.050 0.091 0.000 0.724 225 N CB -0.795 37.731 38.487 0.064 0.000 1.090 225 N HN 0.639 nan 8.380 nan 0.000 0.558 226 R N -2.513 118.070 120.500 0.138 0.000 2.709 226 R HA 0.446 4.787 4.340 0.002 0.000 0.270 226 R C -1.153 175.344 176.300 0.329 0.000 1.038 226 R CA -0.844 55.353 56.100 0.161 0.000 0.872 226 R CB 0.265 30.625 30.300 0.100 0.000 1.259 226 R HN -0.225 nan 8.270 nan 0.000 0.473 227 F N 1.046 121.023 119.950 0.044 0.000 2.406 227 F HA 0.566 5.094 4.527 0.002 0.000 0.327 227 F C 1.137 176.976 175.800 0.064 0.000 1.153 227 F CA -0.309 57.738 58.000 0.079 0.000 1.218 227 F CB 0.996 40.033 39.000 0.062 0.000 1.215 227 F HN 0.801 nan 8.300 nan 0.000 0.570 228 A N 1.775 124.722 122.820 0.210 0.000 2.304 228 A HA 0.458 4.779 4.320 0.002 0.000 0.271 228 A C -0.189 177.463 177.584 0.113 0.000 1.091 228 A CA -0.608 51.502 52.037 0.122 0.000 0.812 228 A CB 0.347 19.387 19.000 0.066 0.000 1.056 228 A HN 0.604 nan 8.150 nan 0.000 0.489 229 Q N 0.718 120.560 119.800 0.071 0.000 2.230 229 Q HA 0.280 4.621 4.340 0.002 0.000 0.248 229 Q C -1.713 174.294 176.000 0.012 0.000 0.915 229 Q CA -2.190 53.642 55.803 0.048 0.000 0.900 229 Q CB 1.025 29.785 28.738 0.037 0.000 1.229 229 Q HN 0.496 nan 8.270 nan 0.000 0.439 230 P HA -0.191 nan 4.420 nan 0.000 0.217 230 P C 0.318 177.552 177.300 -0.110 0.000 1.148 230 P CA 1.302 64.351 63.100 -0.086 0.000 0.828 230 P CB 0.529 32.170 31.700 -0.098 0.000 0.783 231 E N 0.424 120.593 120.200 -0.053 0.000 2.209 231 E HA -0.170 4.181 4.350 0.002 0.000 0.196 231 E C 1.826 178.421 176.600 -0.009 0.000 0.993 231 E CA 0.969 57.351 56.400 -0.030 0.000 0.819 231 E CB -0.802 28.900 29.700 0.004 0.000 0.745 231 E HN 0.492 nan 8.360 nan 0.000 0.477 232 E N -0.471 119.730 120.200 0.000 0.000 2.478 232 E HA -0.074 4.277 4.350 0.002 0.000 0.198 232 E C 1.050 177.672 176.600 0.036 0.000 1.046 232 E CA 0.401 56.815 56.400 0.024 0.000 0.870 232 E CB 0.078 29.797 29.700 0.031 0.000 0.818 232 E HN 0.259 nan 8.360 nan 0.000 0.527 233 M N -0.283 119.325 119.600 0.014 0.000 2.509 233 M HA 0.002 4.483 4.480 0.002 0.000 0.250 233 M C 2.211 178.639 176.300 0.214 0.000 1.132 233 M CA 0.935 56.282 55.300 0.078 0.000 1.080 233 M CB -0.584 32.001 32.600 -0.025 0.000 1.408 233 M HN 0.095 nan 8.290 nan 0.000 0.484 234 T N -2.098 112.545 114.554 0.148 0.000 2.942 234 T HA 0.034 4.385 4.350 0.002 0.000 0.265 234 T C 1.988 176.799 174.700 0.186 0.000 1.062 234 T CA 1.269 63.519 62.100 0.250 0.000 1.139 234 T CB -0.809 68.154 68.868 0.159 0.000 0.883 234 T HN 0.367 nan 8.240 nan 0.000 0.468 235 G N 1.222 110.092 108.800 0.116 0.000 2.446 235 G HA2 -0.280 3.681 3.960 0.002 0.000 0.217 235 G HA3 -0.280 3.681 3.960 0.002 0.000 0.217 235 G C 1.632 176.578 174.900 0.077 0.000 1.168 235 G CA 1.116 46.266 45.100 0.083 0.000 0.771 235 G HN 0.553 nan 8.290 nan 0.000 0.551 236 Q N 0.653 120.499 119.800 0.076 0.000 2.124 236 Q HA 0.134 4.475 4.340 0.002 0.000 0.202 236 Q C 2.648 178.659 176.000 0.019 0.000 0.977 236 Q CA 1.872 57.694 55.803 0.031 0.000 0.850 236 Q CB -0.582 28.183 28.738 0.045 0.000 0.901 236 Q HN 0.387 nan 8.270 nan 0.000 0.429 237 A N 0.170 123.035 122.820 0.076 0.000 1.877 237 A HA -0.136 4.185 4.320 0.002 0.000 0.216 237 A C 2.125 179.743 177.584 0.056 0.000 1.186 237 A CA 1.469 53.508 52.037 0.002 0.000 0.620 237 A CB -0.752 18.203 19.000 -0.076 0.000 0.822 237 A HN 0.469 nan 8.150 nan 0.000 0.443 238 I N -0.744 119.907 120.570 0.134 0.000 2.208 238 I HA -0.255 3.916 4.170 0.002 0.000 0.245 238 I C 2.466 178.692 176.117 0.182 0.000 1.097 238 I CA 1.382 62.808 61.300 0.211 0.000 1.363 238 I CB -0.319 37.757 38.000 0.127 0.000 1.051 238 I HN 0.418 nan 8.210 nan 0.000 0.413 239 L N 0.856 122.143 121.223 0.107 0.000 2.012 239 L HA -0.204 4.137 4.340 0.002 0.000 0.210 239 L C 2.298 179.210 176.870 0.070 0.000 1.073 239 L CA 1.902 56.803 54.840 0.102 0.000 0.748 239 L CB -0.534 41.545 42.059 0.033 0.000 0.891 239 L HN 0.132 nan 8.230 nan 0.000 0.431 240 L N -1.207 120.010 121.223 -0.010 0.000 2.131 240 L HA -0.210 4.132 4.340 0.002 0.000 0.210 240 L C 2.400 179.274 176.870 0.007 0.000 1.092 240 L CA 1.031 55.837 54.840 -0.057 0.000 0.759 240 L CB -0.457 41.525 42.059 -0.129 0.000 0.903 240 L HN 0.321 nan 8.230 nan 0.000 0.435 241 L N -0.839 120.422 121.223 0.064 0.000 2.313 241 L HA -0.017 4.324 4.340 0.002 0.000 0.214 241 L C 1.656 178.618 176.870 0.153 0.000 1.119 241 L CA -0.062 54.812 54.840 0.058 0.000 0.809 241 L CB -0.311 41.748 42.059 0.000 0.000 0.933 241 L HN 0.297 nan 8.230 nan 0.000 0.449 242 S N -1.343 114.509 115.700 0.253 0.000 2.645 242 S HA 0.046 4.517 4.470 0.002 0.000 0.266 242 S C 0.720 175.376 174.600 0.092 0.000 1.258 242 S CA -0.679 57.668 58.200 0.244 0.000 0.990 242 S CB 0.912 64.241 63.200 0.216 0.000 0.967 242 S HN 0.100 nan 8.310 nan 0.000 0.556 243 D N -0.104 120.290 120.400 -0.010 0.000 2.378 243 D HA -0.026 4.615 4.640 0.002 0.000 0.227 243 D C 1.167 177.391 176.300 -0.127 0.000 1.012 243 D CA 0.687 54.627 54.000 -0.099 0.000 0.905 243 D CB -0.266 40.433 40.800 -0.167 0.000 0.895 243 D HN 0.617 nan 8.370 nan 0.000 0.532 244 H N 0.099 119.200 119.070 0.051 0.000 2.529 244 H HA 0.179 4.736 4.556 0.002 0.000 0.277 244 H C 1.245 176.618 175.328 0.075 0.000 0.999 244 H CA 0.497 56.598 56.048 0.089 0.000 1.256 244 H CB 0.496 30.371 29.762 0.189 0.000 1.402 244 H HN 0.049 nan 8.280 nan 0.000 0.566 245 A N 1.111 124.019 122.820 0.146 0.000 2.577 245 A HA 0.077 4.398 4.320 0.002 0.000 0.280 245 A C 1.940 179.568 177.584 0.073 0.000 1.331 245 A CA 0.124 52.213 52.037 0.087 0.000 0.935 245 A CB -0.623 18.395 19.000 0.030 0.000 1.082 245 A HN 0.354 nan 8.150 nan 0.000 0.525 246 T N -3.565 111.039 114.554 0.083 0.000 2.897 246 T HA -0.205 4.146 4.350 0.002 0.000 0.271 246 T C 1.161 175.945 174.700 0.141 0.000 1.084 246 T CA 1.482 63.630 62.100 0.080 0.000 1.123 246 T CB -0.447 68.462 68.868 0.069 0.000 0.865 246 T HN 0.447 nan 8.240 nan 0.000 0.496 247 Y N 1.242 121.556 120.300 0.023 0.000 2.607 247 Y HA 0.556 5.106 4.550 0.001 0.000 0.266 247 Y C 0.237 176.163 175.900 0.043 0.000 1.178 247 Y CA -1.323 56.794 58.100 0.029 0.000 1.226 247 Y CB 0.026 38.504 38.460 0.030 0.000 1.144 247 Y HN 0.170 nan 8.280 nan 0.000 0.528 248 M N 0.792 120.421 119.600 0.048 0.000 2.043 248 M HA 0.363 4.844 4.480 0.002 0.000 0.322 248 M C -0.497 175.817 176.300 0.023 0.000 0.962 248 M CA -0.119 55.210 55.300 0.049 0.000 0.927 248 M CB 1.701 34.319 32.600 0.029 0.000 1.466 248 M HN -0.024 nan 8.290 nan 0.000 0.412 249 T N 1.107 115.667 114.554 0.010 0.000 2.932 249 T HA 0.588 4.939 4.350 0.002 0.000 0.318 249 T C 0.572 175.272 174.700 -0.001 0.000 1.265 249 T CA 0.609 62.713 62.100 0.008 0.000 1.036 249 T CB 1.590 70.440 68.868 -0.029 0.000 1.209 249 T HN 0.949 nan 8.240 nan 0.000 0.484 250 G N 1.819 110.620 108.800 0.001 0.000 2.184 250 G HA2 -0.134 3.827 3.960 0.002 0.000 0.264 250 G HA3 -0.134 3.827 3.960 0.002 0.000 0.264 250 G C 0.612 175.481 174.900 -0.050 0.000 0.975 250 G CA 0.464 45.542 45.100 -0.036 0.000 0.642 250 G HN 1.200 nan 8.290 nan 0.000 0.536 251 G N -0.681 108.117 108.800 -0.003 0.000 2.504 251 G HA2 0.575 4.536 3.960 0.002 0.000 0.288 251 G HA3 0.575 4.536 3.960 0.002 0.000 0.288 251 G C -0.426 174.278 174.900 -0.327 0.000 1.182 251 G CA 0.239 45.229 45.100 -0.183 0.000 0.894 251 G HN 0.526 nan 8.290 nan 0.000 0.521 252 E N -0.311 119.498 120.200 -0.651 0.000 2.191 252 E HA 0.422 4.773 4.350 0.002 0.000 0.263 252 E C -1.570 174.407 176.600 -1.038 0.000 0.881 252 E CA -0.689 55.309 56.400 -0.670 0.000 0.757 252 E CB 1.030 30.378 29.700 -0.587 0.000 1.147 252 E HN 0.421 nan 8.360 nan 0.000 0.414 253 Y N 4.045 124.104 120.300 -0.403 0.000 2.356 253 Y HA 0.336 4.887 4.550 0.002 0.000 0.334 253 Y C -0.598 175.121 175.900 -0.302 0.000 0.958 253 Y CA -0.741 57.203 58.100 -0.260 0.000 1.196 253 Y CB 0.642 39.038 38.460 -0.108 0.000 1.137 253 Y HN 0.423 nan 8.280 nan 0.000 0.485 254 F N 3.974 123.953 119.950 0.049 0.000 2.384 254 F HA 0.447 4.975 4.527 0.001 0.000 0.338 254 F C 0.400 176.225 175.800 0.042 0.000 1.103 254 F CA -0.516 57.498 58.000 0.023 0.000 1.157 254 F CB 0.758 39.743 39.000 -0.026 0.000 1.167 254 F HN 0.285 nan 8.300 nan 0.000 0.529 255 I N 3.255 123.953 120.570 0.214 0.000 2.862 255 I HA 0.124 4.296 4.170 0.002 0.000 0.285 255 I C -0.373 175.802 176.117 0.096 0.000 1.339 255 I CA -0.195 61.183 61.300 0.131 0.000 1.002 255 I CB 0.479 38.543 38.000 0.107 0.000 1.618 255 I HN 0.587 nan 8.210 nan 0.000 0.593 256 D N 1.990 122.438 120.400 0.081 0.000 2.398 256 D HA 0.084 4.725 4.640 0.002 0.000 0.210 256 D C 1.335 177.636 176.300 0.003 0.000 1.094 256 D CA 0.274 54.286 54.000 0.019 0.000 0.839 256 D CB 0.730 41.514 40.800 -0.027 0.000 0.963 256 D HN 0.512 nan 8.370 nan 0.000 0.506 257 G N 0.388 109.197 108.800 0.016 0.000 2.168 257 G HA2 -0.151 3.810 3.960 0.002 0.000 0.257 257 G HA3 -0.151 3.810 3.960 0.002 0.000 0.257 257 G C 1.211 176.099 174.900 -0.020 0.000 0.997 257 G CA 0.651 45.762 45.100 0.020 0.000 0.708 257 G HN 1.401 nan 8.290 nan 0.000 0.520 258 G N -1.351 107.404 108.800 -0.075 0.000 2.175 258 G HA2 -0.223 3.738 3.960 0.002 0.000 0.244 258 G HA3 -0.223 3.738 3.960 0.002 0.000 0.244 258 G C 0.952 175.706 174.900 -0.244 0.000 0.982 258 G CA 1.324 46.316 45.100 -0.181 0.000 0.641 258 G HN 1.468 nan 8.290 nan 0.000 0.527 259 Q N 0.359 120.090 119.800 -0.114 0.000 2.152 259 Q HA 0.077 4.418 4.340 0.002 0.000 0.206 259 Q C 2.433 178.365 176.000 -0.114 0.000 0.985 259 Q CA 2.102 57.876 55.803 -0.048 0.000 0.863 259 Q CB -0.390 28.357 28.738 0.016 0.000 0.904 259 Q HN 0.691 nan 8.270 nan 0.000 0.422 260 L N -0.128 120.980 121.223 -0.192 0.000 2.622 260 L HA -0.018 4.323 4.340 0.002 0.000 0.233 260 L C 1.853 178.590 176.870 -0.221 0.000 1.156 260 L CA 0.129 54.837 54.840 -0.221 0.000 0.866 260 L CB -0.289 41.551 42.059 -0.366 0.000 0.980 260 L HN 0.290 nan 8.230 nan 0.000 0.448 261 I N -1.427 118.944 120.570 -0.333 0.000 2.315 261 I HA -0.188 3.983 4.170 0.002 0.000 0.248 261 I C 1.122 177.087 176.117 -0.253 0.000 1.117 261 I CA 1.111 62.162 61.300 -0.416 0.000 1.404 261 I CB -0.064 37.490 38.000 -0.743 0.000 1.071 261 I HN 0.219 nan 8.210 nan 0.000 0.419 262 W N 0.000 121.284 121.300 -0.027 0.000 2.388 262 W HA 0.000 4.661 4.660 0.002 0.000 0.303 262 W CA 0.000 57.336 57.345 -0.015 0.000 1.226 262 W CB 0.000 29.459 29.460 -0.002 0.000 1.126 262 W HN 0.000 nan 8.180 nan 0.000 0.535