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_H 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 0.000 177.312 177.300 0.020 0.000 1.155 3 P CA 0.000 63.107 63.100 0.012 0.000 0.800 3 P CB 0.000 31.709 31.700 0.015 0.000 0.726 4 G N -0.911 107.909 108.800 0.033 0.000 2.353 4 G HA2 0.381 4.341 3.960 0.000 0.000 0.308 4 G HA3 0.381 4.341 3.960 0.000 0.000 0.308 4 G C -2.224 172.729 174.900 0.089 0.000 1.418 4 G CA -0.711 44.425 45.100 0.059 0.000 0.966 4 G HN 0.563 nan 8.290 nan 0.000 0.638 5 F N 1.753 121.673 119.950 -0.049 0.000 2.391 5 F HA 0.731 5.259 4.527 0.001 0.000 0.359 5 F C 0.121 175.879 175.800 -0.070 0.000 1.122 5 F CA -0.067 57.888 58.000 -0.076 0.000 1.120 5 F CB 1.592 40.522 39.000 -0.117 0.000 1.142 5 F HN 0.454 nan 8.300 nan 0.000 0.483 6 T N 7.616 121.867 114.554 -0.504 0.000 2.861 6 T HA 0.554 4.905 4.350 0.000 0.000 0.287 6 T C -0.620 173.779 174.700 -0.502 0.000 1.003 6 T CA -0.521 61.352 62.100 -0.378 0.000 0.977 6 T CB 1.480 70.232 68.868 -0.194 0.000 0.996 6 T HN 0.428 nan 8.240 nan 0.000 0.448 7 I N 2.359 122.685 120.570 -0.407 0.000 2.410 7 I HA 0.455 4.625 4.170 0.000 0.000 0.286 7 I C -0.066 175.764 176.117 -0.479 0.000 1.009 7 I CA -0.570 60.474 61.300 -0.427 0.000 1.111 7 I CB 1.761 39.519 38.000 -0.404 0.000 1.262 7 I HN 0.501 nan 8.210 nan 0.000 0.443 8 S N 5.460 120.904 115.700 -0.427 0.000 2.454 8 S HA 0.545 5.015 4.470 0.000 0.000 0.306 8 S C -0.301 174.120 174.600 -0.299 0.000 1.100 8 S CA -0.367 57.638 58.200 -0.326 0.000 1.087 8 S CB 0.692 63.797 63.200 -0.157 0.000 1.019 8 S HN 0.414 nan 8.310 nan 0.000 0.480 9 F N 3.361 123.293 119.950 -0.032 0.000 2.708 9 F HA 0.342 4.869 4.527 0.001 0.000 0.300 9 F C 0.439 176.228 175.800 -0.019 0.000 1.118 9 F CA -0.750 57.233 58.000 -0.028 0.000 1.307 9 F CB -0.003 38.982 39.000 -0.025 0.000 0.986 9 F HN 0.287 nan 8.300 nan 0.000 0.522 10 V N 2.496 122.479 119.914 0.115 0.000 2.617 10 V HA -0.062 4.059 4.120 0.000 0.000 0.304 10 V C 0.850 176.984 176.094 0.068 0.000 1.040 10 V CA 0.350 62.695 62.300 0.075 0.000 1.149 10 V CB -0.120 31.724 31.823 0.035 0.000 0.914 10 V HN 0.612 nan 8.190 nan 0.000 0.487 11 N N 2.256 120.991 118.700 0.059 0.000 2.800 11 N HA -0.174 4.567 4.740 0.000 0.000 0.250 11 N C -0.097 175.438 175.510 0.041 0.000 1.078 11 N CA 1.142 54.218 53.050 0.043 0.000 0.804 11 N CB -0.705 37.799 38.487 0.029 0.000 1.135 11 N HN 0.773 nan 8.380 nan 0.000 0.565 12 K N 0.288 120.722 120.400 0.058 0.000 2.259 12 K HA 0.497 4.818 4.320 0.000 0.000 0.249 12 K C -0.227 176.371 176.600 -0.003 0.000 0.942 12 K CA -0.382 55.923 56.287 0.031 0.000 0.816 12 K CB 1.710 34.248 32.500 0.064 0.000 1.155 12 K HN -0.158 nan 8.250 nan 0.000 0.428 13 T N 2.915 117.455 114.554 -0.024 0.000 2.779 13 T HA 0.445 4.795 4.350 0.000 0.000 0.280 13 T C -0.427 174.230 174.700 -0.072 0.000 0.987 13 T CA -0.625 61.457 62.100 -0.030 0.000 0.966 13 T CB 0.499 69.366 68.868 -0.001 0.000 0.933 13 T HN 0.243 nan 8.240 nan 0.000 0.442 14 I N 3.915 124.425 120.570 -0.100 0.000 2.474 14 I HA 0.478 4.648 4.170 0.000 0.000 0.294 14 I C 0.007 176.077 176.117 -0.079 0.000 1.005 14 I CA -1.042 60.180 61.300 -0.131 0.000 1.113 14 I CB 1.742 39.607 38.000 -0.225 0.000 1.289 14 I HN 0.582 nan 8.210 nan 0.000 0.436 15 I N 5.695 126.214 120.570 -0.085 0.000 2.359 15 I HA 0.400 4.570 4.170 0.000 0.000 0.294 15 I C -0.423 175.652 176.117 -0.069 0.000 0.987 15 I CA -0.747 60.504 61.300 -0.081 0.000 1.225 15 I CB 1.808 39.727 38.000 -0.134 0.000 1.366 15 I HN 0.137 nan 8.210 nan 0.000 0.466 16 V N 4.370 124.271 119.914 -0.021 0.000 2.409 16 V HA 0.264 4.384 4.120 0.000 0.000 0.290 16 V C 0.207 176.321 176.094 0.033 0.000 1.017 16 V CA -0.719 61.583 62.300 0.004 0.000 0.841 16 V CB 1.683 33.542 31.823 0.061 0.000 1.003 16 V HN 0.850 nan 8.190 nan 0.000 0.426 17 T N 0.731 115.290 114.554 0.009 0.000 2.897 17 T HA 0.533 4.883 4.350 0.000 0.000 0.294 17 T C 1.088 175.832 174.700 0.072 0.000 1.004 17 T CA 0.425 62.541 62.100 0.027 0.000 1.106 17 T CB 1.311 70.167 68.868 -0.020 0.000 0.949 17 T HN 1.963 nan 8.240 nan 0.000 0.520 18 G N 1.727 110.586 108.800 0.098 0.000 2.249 18 G HA2 -0.142 3.818 3.960 0.000 0.000 0.273 18 G HA3 -0.142 3.818 3.960 0.000 0.000 0.273 18 G C 0.743 175.721 174.900 0.130 0.000 1.036 18 G CA 0.001 45.172 45.100 0.117 0.000 0.824 18 G HN 1.475 nan 8.290 nan 0.000 0.504 19 G N -0.015 108.866 108.800 0.136 0.000 3.233 19 G HA2 0.221 4.181 3.960 0.000 0.000 0.227 19 G HA3 0.221 4.181 3.960 0.000 0.000 0.227 19 G C 1.202 176.165 174.900 0.106 0.000 1.175 19 G CA 0.765 45.945 45.100 0.132 0.000 0.781 19 G HN 0.751 nan 8.290 nan 0.000 0.542 20 N N 0.615 119.371 118.700 0.094 0.000 2.325 20 N HA 0.046 4.786 4.740 0.000 0.000 0.182 20 N C 0.775 176.307 175.510 0.036 0.000 1.088 20 N CA -0.164 52.913 53.050 0.045 0.000 0.879 20 N CB 0.477 38.959 38.487 -0.008 0.000 0.983 20 N HN 0.567 nan 8.380 nan 0.000 0.471 21 R N -2.286 118.246 120.500 0.053 0.000 2.741 21 R HA 0.502 4.842 4.340 0.000 0.000 0.274 21 R C 0.218 176.545 176.300 0.044 0.000 1.029 21 R CA -0.276 55.850 56.100 0.044 0.000 0.880 21 R CB 0.275 30.601 30.300 0.043 0.000 1.264 21 R HN -0.071 nan 8.270 nan 0.000 0.465 22 G N 0.983 109.803 108.800 0.034 0.000 2.574 22 G HA2 -0.339 3.621 3.960 0.000 0.000 0.282 22 G HA3 -0.339 3.621 3.960 0.000 0.000 0.282 22 G C 0.774 175.661 174.900 -0.021 0.000 1.257 22 G CA 0.405 45.518 45.100 0.023 0.000 0.956 22 G HN 0.651 nan 8.290 nan 0.000 0.560 23 I N 1.732 122.274 120.570 -0.046 0.000 2.286 23 I HA -0.076 4.094 4.170 0.000 0.000 0.248 23 I C 3.081 179.063 176.117 -0.226 0.000 1.115 23 I CA 1.752 62.938 61.300 -0.191 0.000 1.392 23 I CB -0.809 37.088 38.000 -0.171 0.000 1.065 23 I HN 0.661 nan 8.210 nan 0.000 0.418 24 G N 1.329 110.141 108.800 0.021 0.000 2.440 24 G HA2 -0.282 3.678 3.960 0.000 0.000 0.218 24 G HA3 -0.282 3.678 3.960 0.000 0.000 0.218 24 G C 1.652 176.622 174.900 0.117 0.000 1.154 24 G CA 0.668 45.873 45.100 0.175 0.000 0.767 24 G HN 0.272 nan 8.290 nan 0.000 0.552 25 L N 1.332 122.584 121.223 0.049 0.000 2.083 25 L HA 0.171 4.511 4.340 0.000 0.000 0.209 25 L C 3.037 179.919 176.870 0.021 0.000 1.083 25 L CA 1.951 56.819 54.840 0.048 0.000 0.752 25 L CB -0.697 41.385 42.059 0.039 0.000 0.899 25 L HN 0.240 nan 8.230 nan 0.000 0.433 26 A N -0.822 121.957 122.820 -0.068 0.000 1.902 26 A HA -0.218 4.103 4.320 0.000 0.000 0.217 26 A C 2.209 179.753 177.584 -0.067 0.000 1.181 26 A CA 1.977 53.943 52.037 -0.118 0.000 0.623 26 A CB -1.127 17.722 19.000 -0.252 0.000 0.818 26 A HN 0.489 nan 8.150 nan 0.000 0.443 27 F N 0.283 120.244 119.950 0.018 0.000 2.102 27 F HA -0.184 4.343 4.527 0.000 0.000 0.298 27 F C 2.864 178.655 175.800 -0.014 0.000 1.105 27 F CA 1.467 59.471 58.000 0.006 0.000 1.239 27 F CB -0.718 38.286 39.000 0.007 0.000 0.991 27 F HN 0.144 nan 8.300 nan 0.000 0.474 28 T N 0.006 114.671 114.554 0.185 0.000 2.665 28 T HA -0.224 4.126 4.350 0.000 0.000 0.268 28 T C 1.912 176.613 174.700 0.001 0.000 1.035 28 T CA 1.544 63.697 62.100 0.088 0.000 1.151 28 T CB -0.334 68.588 68.868 0.091 0.000 0.862 28 T HN 0.211 nan 8.240 nan 0.000 0.438 29 R N 0.792 121.285 120.500 -0.012 0.000 2.092 29 R HA 0.085 4.426 4.340 0.000 0.000 0.231 29 R C 2.784 178.886 176.300 -0.330 0.000 1.119 29 R CA 1.144 57.149 56.100 -0.159 0.000 0.970 29 R CB -0.389 29.933 30.300 0.036 0.000 0.864 29 R HN 0.360 nan 8.270 nan 0.000 0.440 30 A N 1.040 123.799 122.820 -0.101 0.000 1.873 30 A HA -0.119 4.202 4.320 0.000 0.000 0.215 30 A C 2.370 179.937 177.584 -0.028 0.000 1.186 30 A CA 1.631 53.638 52.037 -0.050 0.000 0.616 30 A CB -0.671 18.375 19.000 0.078 0.000 0.823 30 A HN 0.236 nan 8.150 nan 0.000 0.442 31 V N -2.399 117.536 119.914 0.035 0.000 2.515 31 V HA 0.003 4.123 4.120 0.000 0.000 0.250 31 V C 2.481 178.591 176.094 0.027 0.000 1.058 31 V CA 1.712 64.081 62.300 0.115 0.000 1.064 31 V CB -1.404 30.434 31.823 0.026 0.000 0.675 31 V HN 0.491 nan 8.190 nan 0.000 0.461 32 A N 0.969 123.700 122.820 -0.149 0.000 1.902 32 A HA 0.085 4.405 4.320 0.000 0.000 0.217 32 A C 2.506 179.901 177.584 -0.316 0.000 1.181 32 A CA 2.244 54.152 52.037 -0.215 0.000 0.623 32 A CB -1.125 17.697 19.000 -0.297 0.000 0.818 32 A HN 0.984 nan 8.150 nan 0.000 0.443 33 A N -0.347 122.100 122.820 -0.621 0.000 2.019 33 A HA 0.192 4.512 4.320 0.000 0.000 0.219 33 A C 2.236 179.780 177.584 -0.067 0.000 1.164 33 A CA 1.816 53.634 52.037 -0.365 0.000 0.644 33 A CB -0.699 18.101 19.000 -0.333 0.000 0.805 33 A HN 1.093 nan 8.150 nan 0.000 0.449 34 A N -2.158 120.643 122.820 -0.031 0.000 2.238 34 A HA 0.424 4.744 4.320 0.000 0.000 0.208 34 A C 1.700 179.313 177.584 0.048 0.000 1.177 34 A CA 1.209 53.246 52.037 0.001 0.000 0.804 34 A CB -0.681 18.326 19.000 0.012 0.000 0.823 34 A HN 1.800 nan 8.150 nan 0.000 0.482 35 G N -2.293 106.555 108.800 0.079 0.000 2.184 35 G HA2 0.148 4.108 3.960 0.000 0.000 0.206 35 G HA3 0.148 4.108 3.960 0.000 0.000 0.206 35 G C 0.403 175.380 174.900 0.128 0.000 0.995 35 G CA 0.071 45.229 45.100 0.097 0.000 0.651 35 G HN 1.485 nan 8.290 nan 0.000 0.511 36 A N 0.263 123.178 122.820 0.159 0.000 2.371 36 A HA 0.614 4.934 4.320 0.000 0.000 0.257 36 A C 0.458 178.075 177.584 0.055 0.000 1.089 36 A CA -0.181 51.918 52.037 0.102 0.000 0.794 36 A CB 0.272 19.282 19.000 0.017 0.000 1.029 36 A HN 0.332 nan 8.150 nan 0.000 0.488 37 N N 0.287 119.013 118.700 0.043 0.000 2.529 37 N HA 0.420 5.161 4.740 0.000 0.000 0.278 37 N C -0.849 174.679 175.510 0.030 0.000 1.146 37 N CA -0.012 53.065 53.050 0.046 0.000 0.980 37 N CB 1.488 40.002 38.487 0.046 0.000 1.124 37 N HN 0.318 nan 8.380 nan 0.000 0.458 38 V N 0.550 120.494 119.914 0.051 0.000 2.531 38 V HA 0.587 4.707 4.120 0.000 0.000 0.301 38 V C -0.179 175.973 176.094 0.096 0.000 1.034 38 V CA -1.135 61.194 62.300 0.049 0.000 0.865 38 V CB 1.560 33.411 31.823 0.047 0.000 0.995 38 V HN 0.741 nan 8.190 nan 0.000 0.424 39 A N 4.485 127.362 122.820 0.094 0.000 2.253 39 A HA 0.752 5.072 4.320 0.000 0.000 0.316 39 A C -0.515 177.169 177.584 0.166 0.000 1.327 39 A CA -0.435 51.714 52.037 0.186 0.000 0.917 39 A CB 0.783 19.811 19.000 0.046 0.000 1.162 39 A HN 0.706 nan 8.150 nan 0.000 0.535 40 V N 5.063 125.128 119.914 0.251 0.000 2.364 40 V HA 0.272 4.393 4.120 0.000 0.000 0.272 40 V C 0.079 176.358 176.094 0.308 0.000 1.036 40 V CA -0.068 62.362 62.300 0.217 0.000 0.880 40 V CB 0.892 32.819 31.823 0.173 0.000 0.991 40 V HN 0.768 nan 8.190 nan 0.000 0.460 41 I N 6.541 127.236 120.570 0.210 0.000 2.353 41 I HA 0.517 4.687 4.170 0.000 0.000 0.293 41 I C -0.373 175.876 176.117 0.221 0.000 0.992 41 I CA -0.394 61.011 61.300 0.176 0.000 1.268 41 I CB 1.146 39.166 38.000 0.033 0.000 1.387 41 I HN 0.768 nan 8.210 nan 0.000 0.478 42 Y N 4.432 124.772 120.300 0.066 0.000 2.677 42 Y HA 0.598 5.149 4.550 0.001 0.000 0.334 42 Y C 0.312 176.237 175.900 0.042 0.000 1.154 42 Y CA -1.112 57.018 58.100 0.050 0.000 1.070 42 Y CB 1.168 39.658 38.460 0.050 0.000 1.294 42 Y HN 0.399 nan 8.280 nan 0.000 0.475 43 R N 0.095 120.660 120.500 0.109 0.000 2.119 43 R HA 0.186 4.526 4.340 0.000 0.000 0.202 43 R C 0.214 176.560 176.300 0.078 0.000 1.114 43 R CA 1.304 57.406 56.100 0.002 0.000 1.089 43 R CB 0.152 30.480 30.300 0.047 0.000 1.000 43 R HN 0.922 nan 8.270 nan 0.000 0.487 44 S N -1.361 114.493 115.700 0.256 0.000 2.822 44 S HA 0.352 4.823 4.470 0.000 0.000 0.251 44 S C -0.161 174.573 174.600 0.223 0.000 0.946 44 S CA -0.191 58.150 58.200 0.234 0.000 1.377 44 S CB 0.622 63.901 63.200 0.132 0.000 1.230 44 S HN 0.362 nan 8.310 nan 0.000 0.671 45 A N 1.759 124.715 122.820 0.227 0.000 2.546 45 A HA 0.707 5.028 4.320 0.000 0.000 0.243 45 A C 1.582 179.172 177.584 0.010 0.000 1.063 45 A CA 0.333 52.415 52.037 0.074 0.000 0.757 45 A CB -0.158 18.847 19.000 0.010 0.000 0.991 45 A HN 1.086 nan 8.150 nan 0.000 0.503 46 A N 2.139 124.965 122.820 0.010 0.000 1.972 46 A HA -0.093 4.227 4.320 0.000 0.000 0.219 46 A C 1.363 178.915 177.584 -0.053 0.000 1.169 46 A CA 1.790 53.826 52.037 -0.003 0.000 0.635 46 A CB -0.250 18.755 19.000 0.009 0.000 0.810 46 A HN 0.892 nan 8.150 nan 0.000 0.446 47 D N -1.261 119.092 120.400 -0.078 0.000 2.424 47 D HA 0.416 5.056 4.640 0.000 0.000 0.220 47 D C 1.266 177.467 176.300 -0.164 0.000 1.150 47 D CA 0.593 54.536 54.000 -0.094 0.000 0.831 47 D CB -0.242 40.527 40.800 -0.052 0.000 0.981 47 D HN 0.242 nan 8.370 nan 0.000 0.500 48 A N 0.692 123.326 122.820 -0.310 0.000 1.908 48 A HA -0.129 4.191 4.320 0.000 0.000 0.218 48 A C 2.262 179.629 177.584 -0.362 0.000 1.181 48 A CA 1.644 53.399 52.037 -0.471 0.000 0.627 48 A CB -0.762 17.545 19.000 -1.156 0.000 0.818 48 A HN 0.182 nan 8.150 nan 0.000 0.445 49 V N 0.184 119.905 119.914 -0.322 0.000 2.295 49 V HA -0.285 3.836 4.120 0.000 0.000 0.246 49 V C 2.397 178.432 176.094 -0.097 0.000 1.049 49 V CA 2.346 64.548 62.300 -0.164 0.000 1.024 49 V CB -0.999 30.765 31.823 -0.098 0.000 0.648 49 V HN 0.690 nan 8.190 nan 0.000 0.447 50 E N 0.092 120.240 120.200 -0.087 0.000 2.051 50 E HA -0.178 4.172 4.350 0.000 0.000 0.192 50 E C 2.252 178.829 176.600 -0.040 0.000 0.991 50 E CA 1.496 57.865 56.400 -0.051 0.000 0.799 50 E CB -0.385 29.289 29.700 -0.044 0.000 0.748 50 E HN 0.418 nan 8.360 nan 0.000 0.449 51 V N 1.408 121.291 119.914 -0.051 0.000 2.332 51 V HA -0.274 3.846 4.120 0.000 0.000 0.248 51 V C 2.312 178.405 176.094 -0.001 0.000 1.055 51 V CA 2.251 64.537 62.300 -0.023 0.000 1.038 51 V CB -0.711 31.094 31.823 -0.030 0.000 0.651 51 V HN 0.363 nan 8.190 nan 0.000 0.450 52 T N -0.532 114.012 114.554 -0.018 0.000 2.777 52 T HA -0.177 4.173 4.350 0.000 0.000 0.266 52 T C 1.788 176.504 174.700 0.027 0.000 1.040 52 T CA 1.584 63.694 62.100 0.015 0.000 1.141 52 T CB -0.221 68.648 68.868 0.002 0.000 0.868 52 T HN 0.612 nan 8.240 nan 0.000 0.444 53 E N 1.030 121.232 120.200 0.003 0.000 2.077 53 E HA -0.116 4.234 4.350 0.000 0.000 0.193 53 E C 2.305 178.917 176.600 0.020 0.000 0.989 53 E CA 0.918 57.323 56.400 0.008 0.000 0.800 53 E CB -0.080 29.614 29.700 -0.009 0.000 0.746 53 E HN 0.442 nan 8.360 nan 0.000 0.452 54 K N 0.505 120.914 120.400 0.015 0.000 2.097 54 K HA -0.104 4.217 4.320 0.000 0.000 0.206 54 K C 2.180 178.802 176.600 0.038 0.000 1.049 54 K CA 0.957 57.251 56.287 0.011 0.000 0.933 54 K CB -0.024 32.477 32.500 0.002 0.000 0.717 54 K HN -0.018 nan 8.250 nan 0.000 0.442 55 V N 0.865 120.835 119.914 0.094 0.000 2.343 55 V HA -0.194 3.927 4.120 0.000 0.000 0.247 55 V C 2.388 178.626 176.094 0.240 0.000 1.051 55 V CA 2.219 64.648 62.300 0.215 0.000 1.036 55 V CB -0.976 30.983 31.823 0.227 0.000 0.654 55 V HN 0.494 nan 8.190 nan 0.000 0.451 56 G N -0.201 108.686 108.800 0.146 0.000 2.440 56 G HA2 -0.254 3.706 3.960 0.000 0.000 0.218 56 G HA3 -0.254 3.706 3.960 0.000 0.000 0.218 56 G C 1.673 176.629 174.900 0.094 0.000 1.154 56 G CA 0.921 46.097 45.100 0.127 0.000 0.767 56 G HN 0.490 nan 8.290 nan 0.000 0.552 57 K N 0.083 120.509 120.400 0.044 0.000 2.103 57 K HA -0.010 4.310 4.320 0.000 0.000 0.204 57 K C 2.348 178.919 176.600 -0.049 0.000 1.052 57 K CA 1.065 57.353 56.287 0.003 0.000 0.945 57 K CB -0.115 32.377 32.500 -0.012 0.000 0.722 57 K HN 0.449 nan 8.250 nan 0.000 0.443 58 E N 0.210 120.340 120.200 -0.117 0.000 2.110 58 E HA -0.155 4.195 4.350 0.000 0.000 0.193 58 E C 0.904 177.201 176.600 -0.504 0.000 0.988 58 E CA 1.142 57.325 56.400 -0.361 0.000 0.804 58 E CB 0.096 29.468 29.700 -0.546 0.000 0.745 58 E HN 0.273 nan 8.360 nan 0.000 0.458 59 F N -0.793 119.172 119.950 0.026 0.000 2.678 59 F HA 0.343 4.870 4.527 0.000 0.000 0.305 59 F C 1.157 176.974 175.800 0.029 0.000 1.090 59 F CA 0.194 58.212 58.000 0.031 0.000 1.272 59 F CB 1.308 40.333 39.000 0.041 0.000 1.060 59 F HN 0.104 nan 8.300 nan 0.000 0.576 60 G N 1.975 110.855 108.800 0.134 0.000 2.295 60 G HA2 -0.154 3.807 3.960 0.000 0.000 0.287 60 G HA3 -0.154 3.807 3.960 0.000 0.000 0.287 60 G C -0.180 174.785 174.900 0.108 0.000 1.055 60 G CA 0.344 45.501 45.100 0.094 0.000 0.922 60 G HN 0.524 nan 8.290 nan 0.000 0.503 61 V N -4.564 115.426 119.914 0.127 0.000 3.126 61 V HA 0.890 5.010 4.120 0.000 0.000 0.314 61 V C 0.131 176.277 176.094 0.087 0.000 1.138 61 V CA -2.001 60.363 62.300 0.105 0.000 1.034 61 V CB 1.714 33.607 31.823 0.117 0.000 1.075 61 V HN 0.258 nan 8.190 nan 0.000 0.442 62 K N 1.819 122.262 120.400 0.072 0.000 2.234 62 K HA 0.659 4.979 4.320 0.000 0.000 0.282 62 K C -0.054 176.589 176.600 0.072 0.000 1.039 62 K CA 0.086 56.411 56.287 0.063 0.000 0.928 62 K CB 1.348 33.881 32.500 0.055 0.000 1.039 62 K HN 1.099 nan 8.250 nan 0.000 0.470 63 T N -0.311 114.284 114.554 0.068 0.000 2.883 63 T HA 0.608 4.959 4.350 0.000 0.000 0.296 63 T C -1.130 173.604 174.700 0.057 0.000 1.117 63 T CA -1.071 61.075 62.100 0.077 0.000 1.006 63 T CB 1.930 70.845 68.868 0.079 0.000 1.191 63 T HN 0.540 nan 8.240 nan 0.000 0.508 64 K N 0.046 120.489 120.400 0.071 0.000 2.572 64 K HA 0.640 4.960 4.320 0.000 0.000 0.263 64 K C -1.701 174.878 176.600 -0.035 0.000 0.932 64 K CA -0.758 55.505 56.287 -0.040 0.000 0.838 64 K CB 2.076 34.513 32.500 -0.104 0.000 1.366 64 K HN 1.066 nan 8.250 nan 0.000 0.425 65 A N 2.830 125.567 122.820 -0.140 0.000 2.312 65 A HA 0.693 5.013 4.320 0.000 0.000 0.326 65 A C -1.692 175.822 177.584 -0.117 0.000 1.172 65 A CA -0.384 51.682 52.037 0.048 0.000 0.821 65 A CB 0.342 19.395 19.000 0.088 0.000 1.166 65 A HN 0.562 nan 8.150 nan 0.000 0.493 66 Y N 0.403 120.835 120.300 0.221 0.000 2.329 66 Y HA 0.384 4.934 4.550 0.000 0.000 0.328 66 Y C 0.239 175.987 175.900 -0.252 0.000 0.992 66 Y CA -0.447 57.674 58.100 0.035 0.000 1.151 66 Y CB 1.891 40.341 38.460 -0.017 0.000 1.150 66 Y HN 0.773 nan 8.280 nan 0.000 0.450 67 Q N 3.262 122.854 119.800 -0.346 0.000 2.296 67 Q HA 0.470 4.811 4.340 0.000 0.000 0.263 67 Q C -1.139 174.663 176.000 -0.330 0.000 1.026 67 Q CA -0.029 55.292 55.803 -0.802 0.000 0.912 67 Q CB 0.540 28.952 28.738 -0.543 0.000 1.198 67 Q HN 0.816 nan 8.270 nan 0.000 0.407 68 C N 5.249 124.367 119.300 -0.303 0.000 2.887 68 C HA 0.223 4.683 4.460 0.000 0.000 0.379 68 C C -1.078 173.843 174.990 -0.116 0.000 1.064 68 C CA -0.953 57.977 59.018 -0.146 0.000 1.282 68 C CB 0.889 28.568 27.740 -0.101 0.000 1.749 68 C HN 0.937 nan 8.230 nan 0.000 0.489 69 D N 3.553 123.905 120.400 -0.081 0.000 2.363 69 D HA 0.083 4.723 4.640 0.000 0.000 0.263 69 D C 1.510 177.790 176.300 -0.033 0.000 1.258 69 D CA 0.374 54.345 54.000 -0.047 0.000 0.907 69 D CB 1.421 42.208 40.800 -0.022 0.000 1.107 69 D HN 0.770 nan 8.370 nan 0.000 0.495 70 V N 2.249 122.139 119.914 -0.040 0.000 3.026 70 V HA -0.163 3.957 4.120 0.000 0.000 0.265 70 V C 1.690 177.783 176.094 -0.002 0.000 1.121 70 V CA 1.738 64.008 62.300 -0.050 0.000 1.142 70 V CB -1.014 30.768 31.823 -0.068 0.000 0.730 70 V HN 0.530 nan 8.190 nan 0.000 0.503 71 S N -0.425 115.313 115.700 0.064 0.000 2.593 71 S HA 0.071 4.541 4.470 0.000 0.000 0.217 71 S C 0.898 175.663 174.600 0.274 0.000 0.966 71 S CA 0.137 58.468 58.200 0.219 0.000 0.914 71 S CB -0.689 62.599 63.200 0.146 0.000 0.776 71 S HN 0.709 nan 8.310 nan 0.000 0.523 72 N N 1.298 120.085 118.700 0.144 0.000 2.437 72 N HA 0.216 4.956 4.740 0.000 0.000 0.259 72 N C 0.397 175.979 175.510 0.120 0.000 0.983 72 N CA 0.060 53.185 53.050 0.126 0.000 0.937 72 N CB 1.627 40.145 38.487 0.052 0.000 1.122 72 N HN 0.071 nan 8.380 nan 0.000 0.499 73 T N 2.504 117.168 114.554 0.183 0.000 2.622 73 T HA -0.141 4.209 4.350 0.000 0.000 0.266 73 T C 0.710 175.434 174.700 0.040 0.000 1.047 73 T CA 1.401 63.585 62.100 0.140 0.000 1.159 73 T CB -0.092 68.893 68.868 0.194 0.000 0.863 73 T HN 0.543 nan 8.240 nan 0.000 0.422 74 D N 0.729 121.150 120.400 0.035 0.000 2.144 74 D HA 0.026 4.666 4.640 0.000 0.000 0.200 74 D C 2.076 178.366 176.300 -0.016 0.000 0.978 74 D CA 0.602 54.604 54.000 0.004 0.000 0.833 74 D CB -0.392 40.413 40.800 0.008 0.000 0.961 74 D HN 0.380 nan 8.370 nan 0.000 0.470 75 I N 0.248 120.811 120.570 -0.012 0.000 2.286 75 I HA -0.207 3.963 4.170 0.000 0.000 0.248 75 I C 2.314 178.398 176.117 -0.057 0.000 1.115 75 I CA 0.521 61.804 61.300 -0.028 0.000 1.392 75 I CB -0.108 37.878 38.000 -0.024 0.000 1.065 75 I HN -0.101 nan 8.210 nan 0.000 0.418 76 V N 0.482 120.357 119.914 -0.066 0.000 2.307 76 V HA -0.260 3.860 4.120 0.000 0.000 0.245 76 V C 2.521 178.534 176.094 -0.136 0.000 1.045 76 V CA 2.397 64.628 62.300 -0.114 0.000 1.024 76 V CB -0.797 30.946 31.823 -0.134 0.000 0.651 76 V HN 0.449 nan 8.190 nan 0.000 0.449 77 T N -0.209 114.278 114.554 -0.111 0.000 2.684 77 T HA -0.243 4.108 4.350 0.000 0.000 0.267 77 T C 1.926 176.560 174.700 -0.110 0.000 1.036 77 T CA 1.734 63.763 62.100 -0.118 0.000 1.148 77 T CB -0.229 68.589 68.868 -0.082 0.000 0.863 77 T HN 0.474 nan 8.240 nan 0.000 0.436 78 K N 0.371 120.723 120.400 -0.080 0.000 2.097 78 K HA -0.042 4.279 4.320 0.000 0.000 0.205 78 K C 2.603 179.154 176.600 -0.083 0.000 1.050 78 K CA 1.358 57.606 56.287 -0.065 0.000 0.938 78 K CB -0.281 32.198 32.500 -0.036 0.000 0.718 78 K HN 0.225 nan 8.250 nan 0.000 0.442 79 T N 1.757 116.248 114.554 -0.106 0.000 2.777 79 T HA -0.075 4.275 4.350 0.000 0.000 0.266 79 T C 1.791 176.332 174.700 -0.266 0.000 1.040 79 T CA 0.893 62.897 62.100 -0.159 0.000 1.141 79 T CB -0.059 68.714 68.868 -0.159 0.000 0.868 79 T HN 0.037 nan 8.240 nan 0.000 0.444 80 I N 1.806 122.230 120.570 -0.243 0.000 2.226 80 I HA -0.156 4.014 4.170 0.000 0.000 0.245 80 I C 2.501 178.486 176.117 -0.219 0.000 1.100 80 I CA 1.429 62.566 61.300 -0.271 0.000 1.374 80 I CB -1.408 36.425 38.000 -0.278 0.000 1.057 80 I HN 0.399 nan 8.210 nan 0.000 0.413 81 Q N -0.047 119.655 119.800 -0.163 0.000 2.096 81 Q HA -0.279 4.061 4.340 0.000 0.000 0.204 81 Q C 2.248 178.194 176.000 -0.090 0.000 0.982 81 Q CA 1.637 57.372 55.803 -0.114 0.000 0.850 81 Q CB -0.229 28.459 28.738 -0.083 0.000 0.901 81 Q HN 0.414 nan 8.270 nan 0.000 0.422 82 Q N 0.948 120.696 119.800 -0.087 0.000 2.079 82 Q HA -0.092 4.249 4.340 0.000 0.000 0.200 82 Q C 1.780 177.754 176.000 -0.042 0.000 0.974 82 Q CA 1.325 57.115 55.803 -0.020 0.000 0.840 82 Q CB -0.114 28.660 28.738 0.060 0.000 0.898 82 Q HN 0.410 nan 8.270 nan 0.000 0.430 83 I N 0.354 120.784 120.570 -0.232 0.000 2.226 83 I HA -0.257 3.913 4.170 0.000 0.000 0.245 83 I C 1.873 177.930 176.117 -0.100 0.000 1.100 83 I CA 1.570 62.715 61.300 -0.258 0.000 1.374 83 I CB -0.306 37.421 38.000 -0.454 0.000 1.057 83 I HN 0.292 nan 8.210 nan 0.000 0.413 84 D N 0.868 121.204 120.400 -0.106 0.000 2.117 84 D HA -0.166 4.474 4.640 0.000 0.000 0.197 84 D C 2.152 178.439 176.300 -0.022 0.000 0.987 84 D CA 1.495 55.460 54.000 -0.058 0.000 0.829 84 D CB 0.097 40.854 40.800 -0.071 0.000 0.961 84 D HN 0.302 nan 8.370 nan 0.000 0.460 85 A N 0.175 122.985 122.820 -0.016 0.000 1.898 85 A HA -0.132 4.189 4.320 0.000 0.000 0.216 85 A C 1.901 179.501 177.584 0.027 0.000 1.181 85 A CA 1.734 53.775 52.037 0.006 0.000 0.620 85 A CB -0.424 18.582 19.000 0.009 0.000 0.819 85 A HN 0.180 nan 8.150 nan 0.000 0.442 86 D N -0.484 119.946 120.400 0.051 0.000 2.120 86 D HA 0.026 4.666 4.640 0.000 0.000 0.202 86 D C 1.289 177.629 176.300 0.065 0.000 0.972 86 D CA 1.108 55.156 54.000 0.080 0.000 0.837 86 D CB -0.028 40.871 40.800 0.165 0.000 0.989 86 D HN 0.418 nan 8.370 nan 0.000 0.469 87 L N -0.260 120.996 121.223 0.055 0.000 3.298 87 L HA 0.347 4.687 4.340 0.000 0.000 0.296 87 L C 1.071 177.955 176.870 0.023 0.000 1.237 87 L CA -0.473 54.394 54.840 0.045 0.000 1.038 87 L CB 1.207 43.303 42.059 0.061 0.000 1.423 87 L HN -0.141 nan 8.230 nan 0.000 0.605 88 G N 1.496 110.304 108.800 0.014 0.000 2.664 88 G HA2 0.328 4.288 3.960 0.000 0.000 0.242 88 G HA3 0.328 4.288 3.960 0.000 0.000 0.242 88 G C -2.174 172.737 174.900 0.017 0.000 1.225 88 G CA -0.383 44.724 45.100 0.013 0.000 0.849 88 G HN -0.063 nan 8.290 nan 0.000 0.581 89 P HA 0.317 nan 4.420 nan 0.000 0.277 89 P C -0.327 177.011 177.300 0.064 0.000 1.240 89 P CA -0.443 62.683 63.100 0.043 0.000 0.798 89 P CB 1.323 33.044 31.700 0.035 0.000 0.979 90 I N 1.368 122.016 120.570 0.131 0.000 2.396 90 I HA 0.010 4.181 4.170 0.000 0.000 0.289 90 I C 1.296 177.586 176.117 0.288 0.000 1.056 90 I CA 0.237 61.640 61.300 0.172 0.000 1.365 90 I CB 0.524 38.594 38.000 0.118 0.000 1.407 90 I HN 0.306 nan 8.210 nan 0.000 0.509 91 S N 3.688 119.458 115.700 0.116 0.000 2.492 91 S HA 0.280 4.750 4.470 0.000 0.000 0.218 91 S C 0.632 175.238 174.600 0.011 0.000 1.016 91 S CA 0.095 58.286 58.200 -0.014 0.000 0.916 91 S CB 0.632 63.782 63.200 -0.083 0.000 0.791 91 S HN 0.875 nan 8.310 nan 0.000 0.513 92 G N 0.726 109.601 108.800 0.125 0.000 2.646 92 G HA2 0.581 4.541 3.960 0.000 0.000 0.291 92 G HA3 0.581 4.541 3.960 0.000 0.000 0.291 92 G C -2.354 172.589 174.900 0.071 0.000 1.445 92 G CA -0.635 44.532 45.100 0.112 0.000 0.814 92 G HN 0.160 nan 8.290 nan 0.000 0.495 93 L N 0.259 121.508 121.223 0.043 0.000 2.431 93 L HA 0.798 5.138 4.340 0.000 0.000 0.266 93 L C -1.216 175.589 176.870 -0.109 0.000 0.978 93 L CA -0.801 53.998 54.840 -0.068 0.000 0.822 93 L CB 1.848 43.834 42.059 -0.122 0.000 1.310 93 L HN 0.483 nan 8.230 nan 0.000 0.409 94 I N 5.253 125.734 120.570 -0.150 0.000 2.405 94 I HA 0.487 4.658 4.170 0.000 0.000 0.280 94 I C 0.127 176.159 176.117 -0.141 0.000 1.027 94 I CA -0.650 60.524 61.300 -0.210 0.000 1.161 94 I CB 1.738 39.531 38.000 -0.344 0.000 1.300 94 I HN 0.830 nan 8.210 nan 0.000 0.463 95 A N 5.609 128.357 122.820 -0.121 0.000 2.666 95 A HA 0.173 4.493 4.320 0.000 0.000 0.312 95 A C 0.876 178.428 177.584 -0.053 0.000 1.471 95 A CA -0.236 51.749 52.037 -0.086 0.000 1.134 95 A CB -0.319 18.628 19.000 -0.089 0.000 1.129 95 A HN 0.836 nan 8.150 nan 0.000 0.539 96 N N 2.430 121.125 118.700 -0.008 0.000 2.397 96 N HA 0.047 4.787 4.740 0.000 0.000 0.190 96 N C 0.751 176.305 175.510 0.072 0.000 1.099 96 N CA 0.633 53.724 53.050 0.067 0.000 0.876 96 N CB 0.202 38.794 38.487 0.175 0.000 1.143 96 N HN 0.591 nan 8.380 nan 0.000 0.468 97 A N 0.681 123.527 122.820 0.043 0.000 2.584 97 A HA 0.461 4.781 4.320 0.000 0.000 0.239 97 A C 0.532 178.132 177.584 0.027 0.000 1.043 97 A CA 0.816 52.877 52.037 0.039 0.000 0.756 97 A CB -0.306 18.702 19.000 0.013 0.000 0.963 97 A HN 0.431 nan 8.150 nan 0.000 0.511 98 G N -0.164 108.664 108.800 0.047 0.000 2.673 98 G HA2 0.712 4.672 3.960 0.000 0.000 0.292 98 G HA3 0.712 4.672 3.960 0.000 0.000 0.292 98 G C -0.851 174.099 174.900 0.083 0.000 1.450 98 G CA 0.164 45.298 45.100 0.057 0.000 0.837 98 G HN 2.084 nan 8.290 nan 0.000 0.505 99 V N -2.534 117.442 119.914 0.105 0.000 3.182 99 V HA 0.984 5.104 4.120 0.000 0.000 0.308 99 V C -0.378 175.873 176.094 0.261 0.000 1.240 99 V CA -0.542 61.843 62.300 0.142 0.000 1.063 99 V CB 1.354 33.197 31.823 0.033 0.000 1.076 99 V HN 1.475 nan 8.190 nan 0.000 0.446 100 S N -0.340 115.511 115.700 0.251 0.000 2.618 100 S HA 0.886 5.356 4.470 0.000 0.000 0.277 100 S C -1.665 173.090 174.600 0.259 0.000 1.138 100 S CA -0.364 57.978 58.200 0.236 0.000 0.844 100 S CB 2.054 65.182 63.200 -0.119 0.000 1.127 100 S HN 1.355 nan 8.310 nan 0.000 0.474 101 V N 2.595 122.649 119.914 0.233 0.000 2.525 101 V HA 0.512 4.633 4.120 0.000 0.000 0.299 101 V C -0.887 175.257 176.094 0.084 0.000 1.034 101 V CA -0.618 61.774 62.300 0.153 0.000 0.863 101 V CB 1.713 33.656 31.823 0.201 0.000 0.999 101 V HN 0.698 nan 8.190 nan 0.000 0.423 102 V N 5.856 125.791 119.914 0.035 0.000 2.311 102 V HA 0.593 4.713 4.120 0.000 0.000 0.275 102 V C -0.044 176.049 176.094 -0.002 0.000 1.022 102 V CA -0.424 61.885 62.300 0.014 0.000 0.830 102 V CB 0.925 32.754 31.823 0.010 0.000 1.012 102 V HN 0.889 nan 8.190 nan 0.000 0.452 103 K N 4.657 125.045 120.400 -0.020 0.000 2.568 103 K HA 0.471 4.791 4.320 0.000 0.000 0.273 103 K C -3.047 173.525 176.600 -0.046 0.000 0.951 103 K CA -1.922 54.347 56.287 -0.030 0.000 0.854 103 K CB 2.828 35.306 32.500 -0.037 0.000 1.424 103 K HN 0.219 nan 8.250 nan 0.000 0.427 104 P HA -0.057 nan 4.420 nan 0.000 0.266 104 P C 0.064 177.324 177.300 -0.067 0.000 1.195 104 P CA 0.276 63.353 63.100 -0.038 0.000 0.768 104 P CB 0.683 32.369 31.700 -0.023 0.000 0.838 105 A N 3.321 126.096 122.820 -0.075 0.000 1.917 105 A HA -0.230 4.090 4.320 0.000 0.000 0.219 105 A C 2.003 179.537 177.584 -0.083 0.000 1.182 105 A CA 2.650 54.619 52.037 -0.114 0.000 0.633 105 A CB -2.058 16.898 19.000 -0.073 0.000 0.819 105 A HN 0.633 nan 8.150 nan 0.000 0.448 106 T N -2.319 112.209 114.554 -0.042 0.000 2.849 106 T HA -0.110 4.240 4.350 0.000 0.000 0.270 106 T C 1.213 175.903 174.700 -0.017 0.000 1.066 106 T CA 1.516 63.603 62.100 -0.022 0.000 1.130 106 T CB -0.210 68.650 68.868 -0.012 0.000 0.864 106 T HN 0.476 nan 8.240 nan 0.000 0.481 107 E N 0.706 120.891 120.200 -0.026 0.000 2.474 107 E HA 0.317 4.667 4.350 0.000 0.000 0.194 107 E C 0.627 177.226 176.600 -0.001 0.000 1.041 107 E CA -0.146 56.248 56.400 -0.010 0.000 0.874 107 E CB -0.125 29.568 29.700 -0.012 0.000 0.914 107 E HN 0.571 nan 8.360 nan 0.000 0.498 108 L N 1.984 123.186 121.223 -0.034 0.000 2.456 108 L HA 0.046 4.386 4.340 0.000 0.000 0.272 108 L C 1.071 178.028 176.870 0.145 0.000 1.189 108 L CA 0.181 55.021 54.840 0.000 0.000 0.846 108 L CB 0.324 42.215 42.059 -0.280 0.000 1.111 108 L HN 0.014 nan 8.230 nan 0.000 0.475 109 T N -2.677 112.019 114.554 0.237 0.000 2.937 109 T HA 0.190 4.540 4.350 0.000 0.000 0.283 109 T C 0.929 175.845 174.700 0.361 0.000 1.012 109 T CA -0.624 61.622 62.100 0.243 0.000 0.997 109 T CB 1.268 70.245 68.868 0.181 0.000 1.136 109 T HN 0.525 nan 8.240 nan 0.000 0.551 110 H N -0.021 119.154 119.070 0.174 0.000 2.389 110 H HA 0.000 4.557 4.556 0.001 0.000 0.299 110 H C 1.974 177.430 175.328 0.213 0.000 1.081 110 H CA 2.219 58.355 56.048 0.147 0.000 1.345 110 H CB -0.047 29.746 29.762 0.052 0.000 1.393 110 H HN 0.933 nan 8.280 nan 0.000 0.520 111 E N -0.050 120.346 120.200 0.326 0.000 2.110 111 E HA -0.151 4.199 4.350 0.000 0.000 0.193 111 E C 1.465 178.257 176.600 0.320 0.000 0.988 111 E CA 1.261 57.812 56.400 0.253 0.000 0.804 111 E CB 0.190 29.984 29.700 0.156 0.000 0.745 111 E HN 0.437 nan 8.360 nan 0.000 0.458 112 D N 0.045 120.659 120.400 0.355 0.000 2.117 112 D HA -0.168 4.472 4.640 0.000 0.000 0.197 112 D C 1.672 178.302 176.300 0.549 0.000 0.987 112 D CA 0.749 55.006 54.000 0.429 0.000 0.829 112 D CB -0.456 40.613 40.800 0.448 0.000 0.961 112 D HN 0.232 nan 8.370 nan 0.000 0.460 113 F N 1.886 122.015 119.950 0.298 0.000 2.069 113 F HA -0.228 4.299 4.527 0.000 0.000 0.298 113 F C 2.292 178.145 175.800 0.090 0.000 1.113 113 F CA 1.898 59.778 58.000 -0.200 0.000 1.214 113 F CB -0.116 38.566 39.000 -0.530 0.000 0.978 113 F HN -0.056 nan 8.300 nan 0.000 0.474 114 A N -0.077 122.901 122.820 0.263 0.000 1.902 114 A HA -0.217 4.103 4.320 0.000 0.000 0.217 114 A C 2.126 179.801 177.584 0.151 0.000 1.181 114 A CA 1.551 53.688 52.037 0.166 0.000 0.623 114 A CB -1.631 17.496 19.000 0.211 0.000 0.818 114 A HN 0.558 nan 8.150 nan 0.000 0.443 115 F N 0.690 120.700 119.950 0.100 0.000 2.091 115 F HA -0.209 4.319 4.527 0.000 0.000 0.299 115 F C 2.240 178.086 175.800 0.077 0.000 1.103 115 F CA 2.238 60.296 58.000 0.097 0.000 1.228 115 F CB -0.196 38.880 39.000 0.127 0.000 0.984 115 F HN 0.049 nan 8.300 nan 0.000 0.477 116 V N -1.176 118.873 119.914 0.225 0.000 2.302 116 V HA -0.278 3.843 4.120 0.000 0.000 0.243 116 V C 1.998 178.010 176.094 -0.136 0.000 1.036 116 V CA 1.838 64.182 62.300 0.074 0.000 1.020 116 V CB -1.039 30.910 31.823 0.209 0.000 0.657 116 V HN 0.312 nan 8.190 nan 0.000 0.453 117 Y N 0.530 120.645 120.300 -0.308 0.000 2.314 117 Y HA -0.139 4.411 4.550 0.000 0.000 0.293 117 Y C 2.382 178.198 175.900 -0.140 0.000 1.129 117 Y CA 1.375 59.276 58.100 -0.333 0.000 1.201 117 Y CB -0.356 37.684 38.460 -0.700 0.000 0.999 117 Y HN 0.290 nan 8.280 nan 0.000 0.541 118 D N -0.945 119.470 120.400 0.024 0.000 2.218 118 D HA -0.126 4.515 4.640 0.000 0.000 0.204 118 D C 2.111 178.465 176.300 0.089 0.000 0.976 118 D CA 1.014 55.069 54.000 0.091 0.000 0.853 118 D CB 0.011 40.835 40.800 0.039 0.000 0.939 118 D HN 0.163 nan 8.370 nan 0.000 0.481 119 V N 0.550 120.438 119.914 -0.042 0.000 2.436 119 V HA -0.046 4.074 4.120 0.000 0.000 0.240 119 V C 1.706 177.759 176.094 -0.068 0.000 1.040 119 V CA 0.828 63.087 62.300 -0.068 0.000 1.052 119 V CB -0.309 31.425 31.823 -0.149 0.000 0.707 119 V HN 0.039 nan 8.190 nan 0.000 0.469 120 N N 0.097 118.725 118.700 -0.119 0.000 2.396 120 N HA -0.060 4.681 4.740 0.000 0.000 0.180 120 N C 1.297 176.718 175.510 -0.149 0.000 1.028 120 N CA 1.147 54.103 53.050 -0.156 0.000 0.893 120 N CB 0.184 38.517 38.487 -0.257 0.000 0.967 120 N HN 0.404 nan 8.380 nan 0.000 0.440 121 V N -1.155 118.700 119.914 -0.098 0.000 3.134 121 V HA 0.112 4.232 4.120 0.000 0.000 0.222 121 V C 1.493 177.649 176.094 0.104 0.000 1.247 121 V CA -0.068 62.226 62.300 -0.011 0.000 1.281 121 V CB -0.647 31.190 31.823 0.024 0.000 1.169 121 V HN 0.001 nan 8.190 nan 0.000 0.512 122 F N 2.788 122.763 119.950 0.040 0.000 2.134 122 F HA 0.012 4.539 4.527 0.000 0.000 0.299 122 F C 2.102 177.984 175.800 0.137 0.000 1.097 122 F CA 1.889 59.957 58.000 0.115 0.000 1.264 122 F CB -0.715 38.332 39.000 0.077 0.000 1.001 122 F HN 0.148 nan 8.300 nan 0.000 0.479 123 G N -0.217 108.588 108.800 0.010 0.000 2.422 123 G HA2 -0.202 3.758 3.960 0.000 0.000 0.218 123 G HA3 -0.202 3.758 3.960 0.000 0.000 0.218 123 G C 1.777 176.582 174.900 -0.160 0.000 1.146 123 G CA 1.137 46.178 45.100 -0.099 0.000 0.769 123 G HN 0.338 nan 8.290 nan 0.000 0.547 124 V N 0.550 120.405 119.914 -0.097 0.000 2.261 124 V HA -0.132 3.989 4.120 0.000 0.000 0.246 124 V C 2.322 178.347 176.094 -0.115 0.000 1.047 124 V CA 1.910 64.156 62.300 -0.091 0.000 1.015 124 V CB -0.693 31.099 31.823 -0.052 0.000 0.642 124 V HN 0.412 nan 8.190 nan 0.000 0.446 125 F N 2.117 121.934 119.950 -0.221 0.000 2.091 125 F HA -0.274 4.253 4.527 0.000 0.000 0.299 125 F C 2.290 177.915 175.800 -0.293 0.000 1.103 125 F CA 2.426 60.291 58.000 -0.226 0.000 1.228 125 F CB -0.615 38.245 39.000 -0.234 0.000 0.984 125 F HN 0.240 nan 8.300 nan 0.000 0.477 126 N N -0.200 118.051 118.700 -0.748 0.000 2.069 126 N HA -0.174 4.566 4.740 0.000 0.000 0.191 126 N C 1.740 176.927 175.510 -0.538 0.000 1.031 126 N CA 2.399 54.975 53.050 -0.791 0.000 0.852 126 N CB -0.750 37.292 38.487 -0.742 0.000 1.018 126 N HN 0.394 nan 8.380 nan 0.000 0.423 127 T N -0.443 113.878 114.554 -0.388 0.000 2.708 127 T HA -0.118 4.232 4.350 0.000 0.000 0.266 127 T C 2.172 176.673 174.700 -0.332 0.000 1.037 127 T CA 1.342 63.258 62.100 -0.306 0.000 1.146 127 T CB -0.735 68.000 68.868 -0.222 0.000 0.865 127 T HN 0.363 nan 8.240 nan 0.000 0.435 128 C N 1.384 120.510 119.300 -0.290 0.000 2.429 128 C HA -0.005 4.456 4.460 0.000 0.000 0.277 128 C C 2.928 177.758 174.990 -0.266 0.000 1.262 128 C CA 0.360 59.265 59.018 -0.188 0.000 1.733 128 C CB -0.931 26.819 27.740 0.017 0.000 2.010 128 C HN 0.479 nan 8.230 nan 0.000 0.483 129 R N 1.513 121.782 120.500 -0.385 0.000 2.081 129 R HA -0.120 4.221 4.340 0.000 0.000 0.235 129 R C 2.215 178.258 176.300 -0.428 0.000 1.131 129 R CA 2.145 58.000 56.100 -0.408 0.000 0.960 129 R CB -0.752 29.092 30.300 -0.759 0.000 0.856 129 R HN 0.477 nan 8.270 nan 0.000 0.436 130 A N 0.391 122.959 122.820 -0.420 0.000 1.877 130 A HA -0.105 4.216 4.320 0.000 0.000 0.216 130 A C 2.458 179.761 177.584 -0.468 0.000 1.186 130 A CA 1.750 53.564 52.037 -0.371 0.000 0.620 130 A CB -0.624 18.186 19.000 -0.317 0.000 0.822 130 A HN 0.211 nan 8.150 nan 0.000 0.443 131 V N -0.199 119.362 119.914 -0.588 0.000 2.358 131 V HA -0.212 3.908 4.120 0.000 0.000 0.246 131 V C 3.055 178.494 176.094 -1.092 0.000 1.047 131 V CA 1.858 63.622 62.300 -0.894 0.000 1.035 131 V CB -1.265 29.953 31.823 -1.008 0.000 0.658 131 V HN 0.613 nan 8.190 nan 0.000 0.452 132 A N -0.278 121.997 122.820 -0.907 0.000 1.902 132 A HA -0.246 4.074 4.320 0.000 0.000 0.217 132 A C 2.302 179.521 177.584 -0.608 0.000 1.181 132 A CA 1.975 53.486 52.037 -0.877 0.000 0.623 132 A CB -0.443 17.554 19.000 -1.671 0.000 0.818 132 A HN 0.536 nan 8.150 nan 0.000 0.443 133 K N -0.990 119.107 120.400 -0.505 0.000 2.057 133 K HA -0.122 4.198 4.320 0.000 0.000 0.207 133 K C 1.930 178.385 176.600 -0.241 0.000 1.049 133 K CA 1.363 57.463 56.287 -0.311 0.000 0.931 133 K CB -0.372 31.986 32.500 -0.236 0.000 0.714 133 K HN 0.412 nan 8.250 nan 0.000 0.440 134 L N 0.385 121.425 121.223 -0.305 0.000 2.017 134 L HA -0.150 4.191 4.340 0.000 0.000 0.208 134 L C 1.852 178.682 176.870 -0.066 0.000 1.073 134 L CA 1.676 56.387 54.840 -0.215 0.000 0.745 134 L CB -0.546 41.333 42.059 -0.300 0.000 0.894 134 L HN 0.253 nan 8.230 nan 0.000 0.432 135 W N -0.157 121.018 121.300 -0.209 0.000 2.358 135 W HA -0.108 4.553 4.660 0.001 0.000 0.303 135 W C 2.526 178.939 176.519 -0.178 0.000 1.208 135 W CA 1.022 58.253 57.345 -0.190 0.000 1.274 135 W CB -1.127 28.199 29.460 -0.224 0.000 1.138 135 W HN 0.194 nan 8.180 nan 0.000 0.515 136 L N -0.151 121.076 121.223 0.008 0.000 2.046 136 L HA -0.250 4.090 4.340 0.000 0.000 0.208 136 L C 2.675 179.528 176.870 -0.028 0.000 1.077 136 L CA 1.789 56.601 54.840 -0.047 0.000 0.747 136 L CB -1.051 40.937 42.059 -0.119 0.000 0.896 136 L HN 0.031 nan 8.230 nan 0.000 0.432 137 Q N 0.724 120.502 119.800 -0.037 0.000 2.050 137 Q HA -0.221 4.120 4.340 0.000 0.000 0.202 137 Q C 1.753 177.746 176.000 -0.012 0.000 0.980 137 Q CA 1.606 57.392 55.803 -0.029 0.000 0.840 137 Q CB 0.115 28.829 28.738 -0.041 0.000 0.898 137 Q HN 0.422 nan 8.270 nan 0.000 0.424 138 K N 0.139 120.542 120.400 0.005 0.000 2.444 138 K HA 0.017 4.337 4.320 0.000 0.000 0.193 138 K C -0.283 176.317 176.600 -0.001 0.000 1.024 138 K CA 0.164 56.457 56.287 0.009 0.000 1.077 138 K CB 0.329 32.847 32.500 0.030 0.000 0.833 138 K HN 0.287 nan 8.250 nan 0.000 0.517 139 Q N 1.099 120.896 119.800 -0.004 0.000 2.452 139 Q HA -0.220 4.121 4.340 0.000 0.000 0.318 139 Q C -1.063 174.907 176.000 -0.049 0.000 1.386 139 Q CA 0.662 56.452 55.803 -0.023 0.000 0.872 139 Q CB -1.497 27.227 28.738 -0.022 0.000 1.151 139 Q HN 0.451 nan 8.270 nan 0.000 0.417 140 Q N 0.213 119.975 119.800 -0.063 0.000 2.309 140 Q HA 0.528 4.868 4.340 0.000 0.000 0.264 140 Q C -0.502 175.309 176.000 -0.314 0.000 1.008 140 Q CA -0.779 54.919 55.803 -0.175 0.000 0.853 140 Q CB 1.958 30.588 28.738 -0.181 0.000 1.314 140 Q HN 0.056 nan 8.270 nan 0.000 0.448 141 K N 0.422 120.602 120.400 -0.367 0.000 2.098 141 K HA 0.717 5.037 4.320 0.000 0.000 0.257 141 K C -0.162 175.953 176.600 -0.807 0.000 0.999 141 K CA -0.385 55.651 56.287 -0.417 0.000 0.924 141 K CB 1.074 33.417 32.500 -0.261 0.000 1.028 141 K HN 0.769 nan 8.250 nan 0.000 0.466 142 G N -0.507 107.790 108.800 -0.837 0.000 2.623 142 G HA2 0.377 4.337 3.960 0.000 0.000 0.290 142 G HA3 0.377 4.337 3.960 0.000 0.000 0.290 142 G C -1.695 172.893 174.900 -0.520 0.000 1.437 142 G CA -0.471 43.873 45.100 -1.260 0.000 0.798 142 G HN 0.372 nan 8.290 nan 0.000 0.488 143 S N -0.715 114.824 115.700 -0.270 0.000 2.557 143 S HA 0.762 5.233 4.470 0.000 0.000 0.291 143 S C -0.822 173.865 174.600 0.146 0.000 1.116 143 S CA -0.659 57.536 58.200 -0.009 0.000 0.992 143 S CB 0.796 63.969 63.200 -0.044 0.000 1.028 143 S HN 0.508 nan 8.310 nan 0.000 0.484 144 I N 4.199 124.860 120.570 0.150 0.000 2.436 144 I HA 0.482 4.652 4.170 0.000 0.000 0.289 144 I C -0.903 175.227 176.117 0.022 0.000 1.010 144 I CA -0.922 60.443 61.300 0.109 0.000 1.098 144 I CB 2.110 40.203 38.000 0.156 0.000 1.266 144 I HN 0.294 nan 8.210 nan 0.000 0.434 145 V N 7.012 126.895 119.914 -0.052 0.000 2.459 145 V HA 0.427 4.547 4.120 0.000 0.000 0.295 145 V C -0.152 175.873 176.094 -0.115 0.000 1.029 145 V CA -0.671 61.570 62.300 -0.098 0.000 0.874 145 V CB 2.198 33.909 31.823 -0.187 0.000 0.985 145 V HN 0.385 nan 8.190 nan 0.000 0.438 146 V N 3.498 123.363 119.914 -0.080 0.000 2.417 146 V HA 0.354 4.474 4.120 0.000 0.000 0.291 146 V C 0.335 176.393 176.094 -0.061 0.000 1.024 146 V CA -0.474 61.782 62.300 -0.072 0.000 0.861 146 V CB 2.105 33.897 31.823 -0.052 0.000 0.985 146 V HN 0.926 nan 8.190 nan 0.000 0.436 147 T N 3.935 118.468 114.554 -0.035 0.000 2.738 147 T HA 0.220 4.570 4.350 0.000 0.000 0.294 147 T C 0.622 175.324 174.700 0.003 0.000 0.914 147 T CA 0.327 62.446 62.100 0.031 0.000 1.052 147 T CB 1.051 70.001 68.868 0.136 0.000 0.897 147 T HN 0.757 nan 8.240 nan 0.000 0.522 148 S N 2.816 118.502 115.700 -0.024 0.000 3.757 148 S HA 0.756 5.227 4.470 0.000 0.000 0.190 148 S C 0.315 174.897 174.600 -0.030 0.000 0.948 148 S CA -0.224 57.938 58.200 -0.063 0.000 1.592 148 S CB 0.637 63.778 63.200 -0.099 0.000 0.656 148 S HN 0.727 nan 8.310 nan 0.000 0.640 149 S N -1.257 114.428 115.700 -0.026 0.000 2.683 149 S HA 0.189 4.660 4.470 0.000 0.000 0.278 149 S C 0.329 174.991 174.600 0.103 0.000 1.059 149 S CA 0.078 58.298 58.200 0.034 0.000 0.847 149 S CB 0.212 63.431 63.200 0.030 0.000 1.078 149 S HN 0.728 nan 8.310 nan 0.000 0.456 150 M N 1.799 121.481 119.600 0.138 0.000 2.549 150 M HA 0.127 4.607 4.480 0.000 0.000 0.260 150 M C 1.222 177.567 176.300 0.074 0.000 1.076 150 M CA 1.740 57.154 55.300 0.189 0.000 1.090 150 M CB -0.646 31.971 32.600 0.028 0.000 1.418 150 M HN 0.362 nan 8.290 nan 0.000 0.486 151 S N 1.408 117.132 115.700 0.040 0.000 2.500 151 S HA -0.084 4.386 4.470 0.000 0.000 0.239 151 S C 2.027 176.634 174.600 0.011 0.000 0.989 151 S CA 1.335 59.556 58.200 0.035 0.000 0.951 151 S CB -0.519 62.739 63.200 0.098 0.000 0.759 151 S HN 0.826 nan 8.310 nan 0.000 0.523 152 S N 0.933 116.650 115.700 0.028 0.000 2.447 152 S HA -0.032 4.438 4.470 0.000 0.000 0.233 152 S C 1.614 176.249 174.600 0.059 0.000 1.006 152 S CA 0.529 58.746 58.200 0.028 0.000 0.957 152 S CB -0.086 63.144 63.200 0.050 0.000 0.773 152 S HN 0.398 nan 8.310 nan 0.000 0.507 153 Q N 0.528 120.366 119.800 0.064 0.000 2.431 153 Q HA 0.470 4.810 4.340 0.000 0.000 0.244 153 Q C 0.956 176.958 176.000 0.003 0.000 0.880 153 Q CA 0.406 56.222 55.803 0.021 0.000 0.954 153 Q CB 0.551 29.258 28.738 -0.053 0.000 1.105 153 Q HN 0.824 nan 8.270 nan 0.000 0.558 154 I N -2.755 117.818 120.570 0.005 0.000 3.108 154 I HA 0.506 4.677 4.170 0.000 0.000 0.312 154 I C -0.642 175.504 176.117 0.049 0.000 1.095 154 I CA -1.394 59.917 61.300 0.019 0.000 1.000 154 I CB 1.745 39.747 38.000 0.003 0.000 1.229 154 I HN -0.322 nan 8.210 nan 0.000 0.454 155 I N 2.849 123.459 120.570 0.067 0.000 2.353 155 I HA 0.333 4.504 4.170 0.000 0.000 0.293 155 I C -0.140 176.044 176.117 0.112 0.000 0.992 155 I CA -0.290 61.065 61.300 0.092 0.000 1.268 155 I CB 0.646 38.697 38.000 0.085 0.000 1.387 155 I HN 0.686 nan 8.210 nan 0.000 0.478 156 N N 4.928 123.711 118.700 0.138 0.000 2.467 156 N HA 0.270 5.011 4.740 0.000 0.000 0.262 156 N C -0.353 175.279 175.510 0.204 0.000 1.234 156 N CA -0.383 52.785 53.050 0.197 0.000 0.952 156 N CB 0.723 39.346 38.487 0.226 0.000 1.158 156 N HN 0.469 nan 8.380 nan 0.000 0.463 157 Q N -0.293 119.666 119.800 0.264 0.000 2.266 157 Q HA 0.365 4.705 4.340 0.000 0.000 0.261 157 Q C 0.063 176.212 176.000 0.248 0.000 0.985 157 Q CA -0.594 55.354 55.803 0.242 0.000 0.873 157 Q CB 1.739 30.682 28.738 0.342 0.000 1.306 157 Q HN 0.804 nan 8.270 nan 0.000 0.447 158 S N -0.855 114.931 115.700 0.143 0.000 2.506 158 S HA 0.149 4.619 4.470 0.000 0.000 0.219 158 S C 0.578 175.168 174.600 -0.016 0.000 1.031 158 S CA 0.205 58.465 58.200 0.099 0.000 0.911 158 S CB 0.378 63.608 63.200 0.049 0.000 0.812 158 S HN 0.586 nan 8.310 nan 0.000 0.497 159 S N 0.396 115.960 115.700 -0.228 0.000 2.643 159 S HA 0.627 5.097 4.470 0.000 0.000 0.270 159 S C -1.090 173.020 174.600 -0.817 0.000 1.166 159 S CA -1.002 56.803 58.200 -0.658 0.000 0.815 159 S CB 0.622 63.651 63.200 -0.286 0.000 1.139 159 S HN 0.375 nan 8.310 nan 0.000 0.472 160 L N 3.023 123.792 121.223 -0.758 0.000 2.584 160 L HA 0.292 4.632 4.340 0.000 0.000 0.272 160 L C 1.058 177.870 176.870 -0.097 0.000 1.195 160 L CA 1.481 56.177 54.840 -0.239 0.000 0.920 160 L CB -1.294 40.711 42.059 -0.090 0.000 1.173 160 L HN 0.994 nan 8.230 nan 0.000 0.489 161 N N 2.479 121.180 118.700 0.001 0.000 2.708 161 N HA -0.163 4.578 4.740 0.000 0.000 0.251 161 N C 0.021 175.530 175.510 -0.002 0.000 1.123 161 N CA 0.616 53.673 53.050 0.012 0.000 0.739 161 N CB -0.717 37.769 38.487 -0.001 0.000 1.113 161 N HN 0.906 nan 8.380 nan 0.000 0.561 162 G N 0.078 108.869 108.800 -0.015 0.000 2.626 162 G HA2 0.451 4.411 3.960 0.000 0.000 0.304 162 G HA3 0.451 4.411 3.960 0.000 0.000 0.304 162 G C -0.508 174.406 174.900 0.023 0.000 1.385 162 G CA -0.043 45.047 45.100 -0.015 0.000 0.957 162 G HN 0.191 nan 8.290 nan 0.000 0.504 163 S N 1.276 116.997 115.700 0.035 0.000 2.562 163 S HA 0.190 4.660 4.470 0.000 0.000 0.281 163 S C 0.312 174.949 174.600 0.061 0.000 1.333 163 S CA -0.523 57.712 58.200 0.059 0.000 1.052 163 S CB 0.623 63.853 63.200 0.050 0.000 0.884 163 S HN 0.668 nan 8.310 nan 0.000 0.506 164 L N 6.208 127.486 121.223 0.091 0.000 2.312 164 L HA 0.323 4.664 4.340 0.000 0.000 0.287 164 L C 0.600 177.511 176.870 0.069 0.000 1.091 164 L CA 0.141 55.033 54.840 0.086 0.000 0.846 164 L CB 0.230 42.364 42.059 0.125 0.000 1.219 164 L HN 0.799 nan 8.230 nan 0.000 0.439 165 T N 2.832 117.411 114.554 0.042 0.000 2.775 165 T HA 0.325 4.675 4.350 0.000 0.000 0.281 165 T C 0.150 174.862 174.700 0.021 0.000 0.908 165 T CA -0.249 61.865 62.100 0.025 0.000 1.123 165 T CB -0.236 68.633 68.868 0.002 0.000 0.879 165 T HN 0.773 nan 8.240 nan 0.000 0.547 166 Q N 1.829 121.657 119.800 0.046 0.000 3.214 166 Q HA 0.265 4.605 4.340 0.000 0.000 0.277 166 Q C 0.675 176.752 176.000 0.130 0.000 0.737 166 Q CA -0.642 55.207 55.803 0.076 0.000 0.971 166 Q CB -0.158 28.646 28.738 0.111 0.000 1.528 166 Q HN 0.482 nan 8.270 nan 0.000 0.375 167 V N -2.774 117.159 119.914 0.032 0.000 2.469 167 V HA -0.175 3.945 4.120 0.000 0.000 0.251 167 V C 1.642 177.926 176.094 0.317 0.000 1.064 167 V CA 1.408 63.776 62.300 0.113 0.000 1.066 167 V CB -1.085 30.768 31.823 0.050 0.000 0.667 167 V HN 0.540 nan 8.190 nan 0.000 0.461 168 F N -0.946 119.154 119.950 0.250 0.000 2.259 168 F HA -0.043 4.484 4.527 0.001 0.000 0.298 168 F C 2.443 178.336 175.800 0.155 0.000 1.088 168 F CA 1.565 59.755 58.000 0.317 0.000 1.358 168 F CB -0.340 38.880 39.000 0.367 0.000 1.040 168 F HN 0.249 nan 8.300 nan 0.000 0.505 169 Y N 1.773 122.210 120.300 0.229 0.000 2.089 169 Y HA -0.250 4.300 4.550 0.000 0.000 0.282 169 Y C 2.245 178.172 175.900 0.045 0.000 1.139 169 Y CA 1.763 59.914 58.100 0.085 0.000 1.123 169 Y CB -0.884 37.627 38.460 0.085 0.000 0.980 169 Y HN -0.040 nan 8.280 nan 0.000 0.493 170 N N -0.238 118.523 118.700 0.102 0.000 2.104 170 N HA -0.186 4.555 4.740 0.000 0.000 0.190 170 N C 1.978 177.467 175.510 -0.034 0.000 1.024 170 N CA 1.835 54.882 53.050 -0.005 0.000 0.853 170 N CB -0.380 38.177 38.487 0.117 0.000 1.008 170 N HN 0.502 nan 8.380 nan 0.000 0.424 171 S N 0.942 116.693 115.700 0.084 0.000 2.402 171 S HA -0.106 4.364 4.470 0.000 0.000 0.229 171 S C 2.221 176.832 174.600 0.018 0.000 1.021 171 S CA 1.310 59.590 58.200 0.134 0.000 0.974 171 S CB -0.472 62.917 63.200 0.315 0.000 0.800 171 S HN 0.406 nan 8.310 nan 0.000 0.484 172 S N 2.015 117.569 115.700 -0.244 0.000 2.402 172 S HA 0.013 4.483 4.470 0.000 0.000 0.229 172 S C 1.820 176.196 174.600 -0.373 0.000 1.021 172 S CA 0.528 58.351 58.200 -0.628 0.000 0.974 172 S CB -0.354 62.237 63.200 -1.015 0.000 0.800 172 S HN 0.323 nan 8.310 nan 0.000 0.484 173 K N 1.697 121.884 120.400 -0.355 0.000 2.167 173 K HA 0.294 4.614 4.320 0.000 0.000 0.203 173 K C 2.469 178.981 176.600 -0.146 0.000 1.052 173 K CA 1.101 57.215 56.287 -0.288 0.000 0.956 173 K CB -1.022 31.251 32.500 -0.378 0.000 0.735 173 K HN 0.495 nan 8.250 nan 0.000 0.451 174 A N 1.589 124.354 122.820 -0.091 0.000 1.902 174 A HA -0.087 4.234 4.320 0.000 0.000 0.217 174 A C 2.410 179.979 177.584 -0.025 0.000 1.181 174 A CA 2.009 54.029 52.037 -0.028 0.000 0.623 174 A CB -0.577 18.431 19.000 0.013 0.000 0.818 174 A HN 0.271 nan 8.150 nan 0.000 0.443 175 A N -1.006 121.801 122.820 -0.021 0.000 1.902 175 A HA -0.230 4.091 4.320 0.000 0.000 0.217 175 A C 2.421 179.984 177.584 -0.037 0.000 1.181 175 A CA 1.754 53.792 52.037 0.002 0.000 0.623 175 A CB -1.470 17.567 19.000 0.062 0.000 0.818 175 A HN 0.841 nan 8.150 nan 0.000 0.443 176 C N -0.517 118.735 119.300 -0.081 0.000 2.413 176 C HA -0.086 4.374 4.460 0.000 0.000 0.276 176 C C 3.067 178.014 174.990 -0.071 0.000 1.236 176 C CA 1.775 60.744 59.018 -0.081 0.000 1.735 176 C CB -1.327 26.343 27.740 -0.117 0.000 2.031 176 C HN 0.553 nan 8.230 nan 0.000 0.474 177 S N 0.347 116.001 115.700 -0.077 0.000 2.402 177 S HA -0.165 4.305 4.470 0.000 0.000 0.229 177 S C 1.617 176.176 174.600 -0.068 0.000 1.021 177 S CA 1.782 59.933 58.200 -0.082 0.000 0.974 177 S CB -0.663 62.486 63.200 -0.086 0.000 0.800 177 S HN 0.844 nan 8.310 nan 0.000 0.484 178 N N 0.988 119.658 118.700 -0.050 0.000 2.250 178 N HA -0.016 4.724 4.740 0.000 0.000 0.181 178 N C 1.708 177.184 175.510 -0.057 0.000 1.017 178 N CA 0.523 53.545 53.050 -0.046 0.000 0.866 178 N CB -0.272 38.199 38.487 -0.027 0.000 0.985 178 N HN 0.206 nan 8.380 nan 0.000 0.429 179 L N 0.397 121.589 121.223 -0.051 0.000 2.079 179 L HA -0.092 4.249 4.340 0.000 0.000 0.210 179 L C 1.863 178.684 176.870 -0.082 0.000 1.081 179 L CA 1.375 56.182 54.840 -0.055 0.000 0.752 179 L CB -0.654 41.391 42.059 -0.024 0.000 0.896 179 L HN 0.073 nan 8.230 nan 0.000 0.433 180 V N -0.136 119.734 119.914 -0.073 0.000 2.332 180 V HA -0.339 3.781 4.120 0.000 0.000 0.248 180 V C 2.591 178.628 176.094 -0.095 0.000 1.055 180 V CA 2.246 64.500 62.300 -0.076 0.000 1.038 180 V CB -0.683 31.105 31.823 -0.059 0.000 0.651 180 V HN 0.518 nan 8.190 nan 0.000 0.450 181 K N 0.041 120.387 120.400 -0.090 0.000 2.057 181 K HA -0.079 4.241 4.320 0.000 0.000 0.206 181 K C 2.288 178.814 176.600 -0.122 0.000 1.050 181 K CA 1.398 57.630 56.287 -0.092 0.000 0.935 181 K CB -0.642 31.812 32.500 -0.075 0.000 0.715 181 K HN 0.547 nan 8.250 nan 0.000 0.439 182 G N 1.708 110.427 108.800 -0.134 0.000 2.421 182 G HA2 -0.217 3.744 3.960 0.000 0.000 0.216 182 G HA3 -0.217 3.744 3.960 0.000 0.000 0.216 182 G C 1.522 176.248 174.900 -0.290 0.000 1.171 182 G CA 0.604 45.603 45.100 -0.167 0.000 0.775 182 G HN 0.073 nan 8.290 nan 0.000 0.543 183 L N 0.602 121.596 121.223 -0.382 0.000 2.072 183 L HA 0.022 4.362 4.340 0.000 0.000 0.205 183 L C 3.412 179.896 176.870 -0.643 0.000 1.079 183 L CA 0.880 55.239 54.840 -0.801 0.000 0.752 183 L CB -0.491 41.061 42.059 -0.846 0.000 0.906 183 L HN 0.291 nan 8.230 nan 0.000 0.436 184 A N 0.386 123.041 122.820 -0.275 0.000 1.940 184 A HA -0.210 4.110 4.320 0.000 0.000 0.219 184 A C 2.559 180.082 177.584 -0.102 0.000 1.176 184 A CA 1.849 53.824 52.037 -0.104 0.000 0.631 184 A CB -0.687 18.280 19.000 -0.055 0.000 0.814 184 A HN 0.408 nan 8.150 nan 0.000 0.446 185 A N -0.296 122.437 122.820 -0.146 0.000 1.908 185 A HA -0.193 4.128 4.320 0.000 0.000 0.218 185 A C 1.930 179.461 177.584 -0.088 0.000 1.181 185 A CA 1.716 53.692 52.037 -0.103 0.000 0.627 185 A CB -0.480 18.459 19.000 -0.103 0.000 0.818 185 A HN 0.647 nan 8.150 nan 0.000 0.445 186 E N -1.852 118.236 120.200 -0.187 0.000 2.299 186 E HA -0.108 4.242 4.350 0.000 0.000 0.193 186 E C 1.082 177.761 176.600 0.132 0.000 0.998 186 E CA 0.555 56.892 56.400 -0.105 0.000 0.851 186 E CB -0.023 29.538 29.700 -0.231 0.000 0.795 186 E HN 0.878 nan 8.360 nan 0.000 0.492 187 W N -0.327 120.984 121.300 0.019 0.000 3.127 187 W HA 0.423 5.083 4.660 0.001 0.000 0.344 187 W C 1.832 178.359 176.519 0.013 0.000 1.151 187 W CA -0.393 56.967 57.345 0.025 0.000 1.765 187 W CB -0.507 28.979 29.460 0.043 0.000 1.085 187 W HN 0.031 nan 8.180 nan 0.000 0.596 188 A N 1.221 124.147 122.820 0.176 0.000 1.883 188 A HA -0.255 4.065 4.320 0.000 0.000 0.217 188 A C 2.217 179.846 177.584 0.075 0.000 1.186 188 A CA 2.901 54.992 52.037 0.090 0.000 0.624 188 A CB -1.071 17.946 19.000 0.029 0.000 0.822 188 A HN 0.189 nan 8.150 nan 0.000 0.444 189 S N -0.375 115.373 115.700 0.079 0.000 2.469 189 S HA 0.175 4.645 4.470 0.000 0.000 0.238 189 S C 1.616 176.248 174.600 0.053 0.000 0.998 189 S CA 1.076 59.310 58.200 0.058 0.000 0.957 189 S CB -0.386 62.847 63.200 0.056 0.000 0.764 189 S HN 0.969 nan 8.310 nan 0.000 0.514 190 A N 0.548 123.414 122.820 0.076 0.000 2.275 190 A HA 0.611 4.932 4.320 0.000 0.000 0.212 190 A C 1.594 179.183 177.584 0.009 0.000 1.201 190 A CA 0.290 52.352 52.037 0.042 0.000 0.843 190 A CB -1.000 18.029 19.000 0.048 0.000 0.873 190 A HN 1.485 nan 8.150 nan 0.000 0.492 191 G N -0.436 108.374 108.800 0.017 0.000 2.176 191 G HA2 -0.223 3.737 3.960 0.000 0.000 0.252 191 G HA3 -0.223 3.737 3.960 0.000 0.000 0.252 191 G C -0.046 174.827 174.900 -0.046 0.000 1.024 191 G CA 0.431 45.518 45.100 -0.022 0.000 0.755 191 G HN 0.512 nan 8.290 nan 0.000 0.507 192 I N 0.642 121.234 120.570 0.037 0.000 2.355 192 I HA 0.409 4.579 4.170 0.000 0.000 0.288 192 I C 0.765 176.976 176.117 0.157 0.000 0.999 192 I CA -0.769 60.580 61.300 0.081 0.000 1.163 192 I CB 1.100 39.215 38.000 0.192 0.000 1.316 192 I HN 0.020 nan 8.210 nan 0.000 0.454 193 R N 4.965 125.522 120.500 0.094 0.000 2.486 193 R HA 0.772 5.112 4.340 0.000 0.000 0.286 193 R C -1.115 175.268 176.300 0.138 0.000 0.999 193 R CA -0.792 55.364 56.100 0.093 0.000 0.993 193 R CB 2.232 32.552 30.300 0.033 0.000 1.084 193 R HN 0.319 nan 8.270 nan 0.000 0.487 194 V N 2.825 122.807 119.914 0.113 0.000 2.623 194 V HA 0.405 4.525 4.120 0.000 0.000 0.304 194 V C -0.645 175.484 176.094 0.058 0.000 1.054 194 V CA -0.972 61.389 62.300 0.103 0.000 0.882 194 V CB 1.929 33.817 31.823 0.108 0.000 1.002 194 V HN 0.804 nan 8.190 nan 0.000 0.424 195 N N 1.889 120.621 118.700 0.052 0.000 2.329 195 N HA 0.768 5.509 4.740 0.000 0.000 0.282 195 N C -0.780 174.756 175.510 0.043 0.000 1.198 195 N CA -0.443 52.657 53.050 0.083 0.000 0.790 195 N CB 2.814 41.393 38.487 0.153 0.000 1.579 195 N HN 0.808 nan 8.380 nan 0.000 0.475 196 A N 1.093 123.934 122.820 0.034 0.000 2.312 196 A HA 0.647 4.967 4.320 0.000 0.000 0.326 196 A C -0.667 176.914 177.584 -0.005 0.000 1.172 196 A CA -0.577 51.439 52.037 -0.035 0.000 0.821 196 A CB 0.625 19.554 19.000 -0.119 0.000 1.166 196 A HN 0.634 nan 8.150 nan 0.000 0.493 197 L N 2.076 123.286 121.223 -0.022 0.000 2.325 197 L HA 0.596 4.936 4.340 0.000 0.000 0.281 197 L C -0.574 176.285 176.870 -0.019 0.000 1.004 197 L CA -0.105 54.743 54.840 0.013 0.000 0.823 197 L CB 1.766 43.856 42.059 0.050 0.000 1.236 197 L HN 0.567 nan 8.230 nan 0.000 0.415 198 S N 6.095 121.748 115.700 -0.079 0.000 2.622 198 S HA 0.448 4.918 4.470 0.000 0.000 0.283 198 S C -2.512 172.140 174.600 0.085 0.000 1.197 198 S CA -1.058 57.116 58.200 -0.044 0.000 1.146 198 S CB 1.223 64.287 63.200 -0.226 0.000 1.007 198 S HN 0.461 nan 8.310 nan 0.000 0.478 199 P HA 0.265 nan 4.420 nan 0.000 0.272 199 P C 0.650 177.956 177.300 0.011 0.000 1.223 199 P CA -0.061 63.077 63.100 0.062 0.000 0.784 199 P CB 0.586 32.317 31.700 0.051 0.000 0.923 200 G N 0.568 109.346 108.800 -0.037 0.000 2.666 200 G HA2 0.212 4.172 3.960 0.000 0.000 0.207 200 G HA3 0.212 4.172 3.960 0.000 0.000 0.207 200 G C -0.865 173.865 174.900 -0.284 0.000 1.481 200 G CA -0.506 44.485 45.100 -0.183 0.000 1.071 200 G HN 0.385 nan 8.290 nan 0.000 0.572 201 Y N -0.596 119.542 120.300 -0.271 0.000 2.544 201 Y HA 0.364 4.914 4.550 0.000 0.000 0.330 201 Y C 0.444 176.050 175.900 -0.490 0.000 1.136 201 Y CA -0.064 57.662 58.100 -0.623 0.000 1.417 201 Y CB 0.946 38.605 38.460 -1.335 0.000 1.229 201 Y HN 0.008 nan 8.280 nan 0.000 0.532 202 V N 3.912 123.735 119.914 -0.153 0.000 2.680 202 V HA 0.232 4.352 4.120 0.000 0.000 0.309 202 V C -0.402 175.833 176.094 0.235 0.000 1.052 202 V CA -1.468 60.863 62.300 0.051 0.000 0.908 202 V CB 1.888 33.727 31.823 0.027 0.000 1.001 202 V HN 0.667 nan 8.190 nan 0.000 0.431 203 N N 3.307 122.183 118.700 0.292 0.000 2.420 203 N HA 0.382 5.122 4.740 0.000 0.000 0.262 203 N C 0.112 175.702 175.510 0.132 0.000 1.144 203 N CA 0.075 53.277 53.050 0.254 0.000 0.952 203 N CB 1.362 39.947 38.487 0.164 0.000 1.081 203 N HN 0.983 nan 8.380 nan 0.000 0.480 204 T N -1.955 112.672 114.554 0.121 0.000 2.858 204 T HA 0.325 4.675 4.350 0.000 0.000 0.285 204 T C 0.700 175.439 174.700 0.065 0.000 1.052 204 T CA -0.759 61.388 62.100 0.078 0.000 1.009 204 T CB 1.383 70.297 68.868 0.078 0.000 1.241 204 T HN 0.125 nan 8.240 nan 0.000 0.542 205 D N 0.342 120.780 120.400 0.063 0.000 2.158 205 D HA -0.134 4.506 4.640 0.000 0.000 0.197 205 D C 1.930 178.293 176.300 0.105 0.000 0.995 205 D CA 1.507 55.548 54.000 0.069 0.000 0.846 205 D CB -0.146 40.712 40.800 0.096 0.000 0.941 205 D HN 0.571 nan 8.370 nan 0.000 0.456 206 Q N 0.015 119.892 119.800 0.128 0.000 2.170 206 Q HA -0.064 4.276 4.340 0.000 0.000 0.203 206 Q C 2.182 178.250 176.000 0.113 0.000 0.976 206 Q CA 1.215 57.114 55.803 0.161 0.000 0.858 206 Q CB -0.424 28.389 28.738 0.125 0.000 0.907 206 Q HN 0.209 nan 8.270 nan 0.000 0.433 207 T N 0.577 115.181 114.554 0.083 0.000 2.699 207 T HA -0.220 4.130 4.350 0.000 0.000 0.268 207 T C 1.824 176.500 174.700 -0.041 0.000 1.036 207 T CA 1.349 63.488 62.100 0.065 0.000 1.147 207 T CB -0.411 68.516 68.868 0.098 0.000 0.862 207 T HN 0.449 nan 8.240 nan 0.000 0.446 208 A N 0.802 123.537 122.820 -0.142 0.000 2.121 208 A HA -0.107 4.213 4.320 0.000 0.000 0.218 208 A C 1.676 179.045 177.584 -0.358 0.000 1.154 208 A CA 0.999 52.863 52.037 -0.287 0.000 0.679 208 A CB -0.460 18.301 19.000 -0.399 0.000 0.795 208 A HN 0.598 nan 8.150 nan 0.000 0.458 209 H N -1.020 118.056 119.070 0.011 0.000 2.652 209 H HA 0.238 4.795 4.556 0.001 0.000 0.274 209 H C 0.767 176.103 175.328 0.013 0.000 1.021 209 H CA 0.301 56.355 56.048 0.011 0.000 1.187 209 H CB -0.260 29.512 29.762 0.016 0.000 1.505 209 H HN 0.731 nan 8.280 nan 0.000 0.530 210 M N -0.231 119.422 119.600 0.088 0.000 2.267 210 M HA 0.262 4.742 4.480 0.000 0.000 0.303 210 M C 0.071 176.394 176.300 0.038 0.000 1.164 210 M CA -0.724 54.617 55.300 0.069 0.000 1.060 210 M CB 0.949 33.592 32.600 0.072 0.000 1.455 210 M HN -0.258 nan 8.290 nan 0.000 0.483 211 D N 1.520 121.942 120.400 0.035 0.000 2.451 211 D HA 0.018 4.658 4.640 0.000 0.000 0.254 211 D C 0.483 176.786 176.300 0.004 0.000 1.204 211 D CA 0.530 54.542 54.000 0.020 0.000 0.896 211 D CB 0.782 41.595 40.800 0.022 0.000 1.136 211 D HN 0.661 nan 8.370 nan 0.000 0.499 212 K N 3.060 123.454 120.400 -0.010 0.000 2.152 212 K HA -0.162 4.158 4.320 0.000 0.000 0.206 212 K C 1.761 178.346 176.600 -0.025 0.000 1.048 212 K CA 1.002 57.270 56.287 -0.033 0.000 0.933 212 K CB 0.182 32.661 32.500 -0.036 0.000 0.721 212 K HN 0.422 nan 8.250 nan 0.000 0.447 213 K N 0.776 121.172 120.400 -0.007 0.000 2.057 213 K HA -0.087 4.233 4.320 0.000 0.000 0.207 213 K C 2.114 178.733 176.600 0.033 0.000 1.049 213 K CA 1.198 57.489 56.287 0.006 0.000 0.931 213 K CB -0.118 32.383 32.500 0.002 0.000 0.714 213 K HN 0.130 nan 8.250 nan 0.000 0.440 214 I N 0.513 121.103 120.570 0.034 0.000 2.202 214 I HA -0.257 3.914 4.170 0.000 0.000 0.242 214 I C 2.704 178.857 176.117 0.060 0.000 1.091 214 I CA 1.015 62.356 61.300 0.068 0.000 1.368 214 I CB -0.247 37.791 38.000 0.062 0.000 1.058 214 I HN 0.163 nan 8.210 nan 0.000 0.410 215 R N 1.077 121.579 120.500 0.003 0.000 2.091 215 R HA -0.207 4.134 4.340 0.000 0.000 0.238 215 R C 1.854 178.066 176.300 -0.146 0.000 1.136 215 R CA 2.046 58.095 56.100 -0.086 0.000 0.959 215 R CB -0.145 30.047 30.300 -0.180 0.000 0.856 215 R HN 0.291 nan 8.270 nan 0.000 0.437 216 D N -0.836 119.510 120.400 -0.090 0.000 2.144 216 D HA -0.166 4.474 4.640 0.000 0.000 0.200 216 D C 1.725 178.009 176.300 -0.027 0.000 0.978 216 D CA 1.336 55.291 54.000 -0.076 0.000 0.833 216 D CB -0.359 40.417 40.800 -0.040 0.000 0.961 216 D HN 0.426 nan 8.370 nan 0.000 0.470 217 H N 1.148 120.191 119.070 -0.045 0.000 2.321 217 H HA -0.033 4.523 4.556 0.000 0.000 0.300 217 H C 1.937 177.251 175.328 -0.023 0.000 1.087 217 H CA 1.850 57.883 56.048 -0.025 0.000 1.319 217 H CB -0.026 29.727 29.762 -0.015 0.000 1.379 217 H HN 0.083 nan 8.280 nan 0.000 0.501 218 Q N -0.308 119.358 119.800 -0.223 0.000 2.135 218 Q HA -0.108 4.232 4.340 0.000 0.000 0.204 218 Q C 2.447 178.333 176.000 -0.190 0.000 0.981 218 Q CA 1.291 56.875 55.803 -0.365 0.000 0.856 218 Q CB -0.129 28.261 28.738 -0.580 0.000 0.902 218 Q HN 0.625 nan 8.270 nan 0.000 0.425 219 A N 0.955 123.767 122.820 -0.012 0.000 2.066 219 A HA -0.118 4.202 4.320 0.000 0.000 0.218 219 A C 2.182 179.774 177.584 0.014 0.000 1.157 219 A CA 1.282 53.367 52.037 0.081 0.000 0.670 219 A CB -0.405 18.568 19.000 -0.045 0.000 0.804 219 A HN 0.418 nan 8.150 nan 0.000 0.453 220 S N -0.691 114.965 115.700 -0.074 0.000 2.474 220 S HA -0.070 4.400 4.470 0.000 0.000 0.235 220 S C 1.091 175.675 174.600 -0.026 0.000 0.997 220 S CA 1.236 59.404 58.200 -0.055 0.000 0.949 220 S CB -0.508 62.649 63.200 -0.071 0.000 0.766 220 S HN 0.666 nan 8.310 nan 0.000 0.517 221 N N 0.086 118.773 118.700 -0.022 0.000 2.282 221 N HA 0.358 5.098 4.740 0.000 0.000 0.240 221 N C -1.034 174.659 175.510 0.305 0.000 1.182 221 N CA -0.183 52.917 53.050 0.084 0.000 0.874 221 N CB 0.377 38.862 38.487 -0.002 0.000 1.126 221 N HN 0.387 nan 8.380 nan 0.000 0.516 222 I N 1.275 121.987 120.570 0.238 0.000 2.315 222 I HA 0.268 4.439 4.170 0.000 0.000 0.291 222 I C -1.618 174.631 176.117 0.221 0.000 1.006 222 I CA -2.220 59.221 61.300 0.235 0.000 1.265 222 I CB 1.757 39.878 38.000 0.203 0.000 1.387 222 I HN -0.129 nan 8.210 nan 0.000 0.475 223 P HA -0.187 nan 4.420 nan 0.000 0.216 223 P C 1.444 178.798 177.300 0.091 0.000 1.150 223 P CA 1.027 64.206 63.100 0.133 0.000 0.843 223 P CB 0.213 31.864 31.700 -0.083 0.000 0.787 224 L N -1.316 119.948 121.223 0.069 0.000 2.552 224 L HA 0.069 4.409 4.340 0.000 0.000 0.227 224 L C 0.528 177.447 176.870 0.081 0.000 1.146 224 L CA 1.083 55.961 54.840 0.064 0.000 0.858 224 L CB -1.490 40.603 42.059 0.057 0.000 0.969 224 L HN 0.066 nan 8.230 nan 0.000 0.451 225 N N 0.876 119.637 118.700 0.102 0.000 2.741 225 N HA -0.225 4.515 4.740 0.000 0.000 0.250 225 N C 0.041 175.604 175.510 0.088 0.000 1.115 225 N CA 1.094 54.198 53.050 0.091 0.000 0.724 225 N CB -0.687 37.839 38.487 0.065 0.000 1.090 225 N HN 0.633 nan 8.380 nan 0.000 0.558 226 R N -2.628 117.954 120.500 0.137 0.000 2.728 226 R HA 0.450 4.791 4.340 0.000 0.000 0.274 226 R C -1.144 175.352 176.300 0.327 0.000 1.032 226 R CA -0.855 55.344 56.100 0.166 0.000 0.866 226 R CB 0.255 30.616 30.300 0.101 0.000 1.263 226 R HN -0.220 nan 8.270 nan 0.000 0.475 227 F N 0.968 120.943 119.950 0.042 0.000 2.406 227 F HA 0.583 5.110 4.527 0.000 0.000 0.327 227 F C 1.122 176.960 175.800 0.063 0.000 1.153 227 F CA -0.343 57.704 58.000 0.079 0.000 1.218 227 F CB 1.041 40.079 39.000 0.063 0.000 1.215 227 F HN 0.798 nan 8.300 nan 0.000 0.570 228 A N 1.726 124.676 122.820 0.216 0.000 2.287 228 A HA 0.461 4.781 4.320 0.000 0.000 0.273 228 A C -0.183 177.472 177.584 0.118 0.000 1.091 228 A CA -0.622 51.491 52.037 0.126 0.000 0.817 228 A CB 0.328 19.370 19.000 0.070 0.000 1.069 228 A HN 0.603 nan 8.150 nan 0.000 0.492 229 Q N 0.645 120.489 119.800 0.073 0.000 2.230 229 Q HA 0.272 4.612 4.340 0.000 0.000 0.248 229 Q C -1.707 174.300 176.000 0.013 0.000 0.915 229 Q CA -2.218 53.614 55.803 0.049 0.000 0.900 229 Q CB 0.847 29.607 28.738 0.037 0.000 1.229 229 Q HN 0.483 nan 8.270 nan 0.000 0.439 230 P HA -0.181 nan 4.420 nan 0.000 0.217 230 P C 0.322 177.553 177.300 -0.115 0.000 1.148 230 P CA 1.266 64.316 63.100 -0.084 0.000 0.828 230 P CB 0.521 32.165 31.700 -0.093 0.000 0.783 231 E N 0.410 120.576 120.200 -0.057 0.000 2.209 231 E HA -0.168 4.182 4.350 0.000 0.000 0.196 231 E C 1.802 178.392 176.600 -0.017 0.000 0.993 231 E CA 0.940 57.318 56.400 -0.038 0.000 0.819 231 E CB -0.858 28.843 29.700 0.002 0.000 0.745 231 E HN 0.491 nan 8.360 nan 0.000 0.477 232 E N -0.462 119.735 120.200 -0.006 0.000 2.478 232 E HA -0.069 4.281 4.350 0.000 0.000 0.198 232 E C 1.057 177.674 176.600 0.028 0.000 1.046 232 E CA 0.404 56.815 56.400 0.018 0.000 0.870 232 E CB 0.068 29.786 29.700 0.029 0.000 0.818 232 E HN 0.256 nan 8.360 nan 0.000 0.527 233 M N -0.292 119.306 119.600 -0.003 0.000 2.509 233 M HA 0.002 4.482 4.480 0.000 0.000 0.250 233 M C 2.206 178.617 176.300 0.186 0.000 1.132 233 M CA 0.933 56.266 55.300 0.055 0.000 1.080 233 M CB -0.594 31.973 32.600 -0.056 0.000 1.408 233 M HN 0.095 nan 8.290 nan 0.000 0.484 234 T N -2.045 112.583 114.554 0.123 0.000 2.942 234 T HA 0.032 4.382 4.350 0.000 0.000 0.265 234 T C 1.997 176.820 174.700 0.205 0.000 1.062 234 T CA 1.275 63.525 62.100 0.249 0.000 1.139 234 T CB -0.840 68.120 68.868 0.154 0.000 0.883 234 T HN 0.372 nan 8.240 nan 0.000 0.468 235 G N 1.248 110.125 108.800 0.127 0.000 2.446 235 G HA2 -0.284 3.676 3.960 0.000 0.000 0.217 235 G HA3 -0.284 3.676 3.960 0.000 0.000 0.217 235 G C 1.628 176.581 174.900 0.089 0.000 1.168 235 G CA 1.133 46.291 45.100 0.096 0.000 0.771 235 G HN 0.564 nan 8.290 nan 0.000 0.551 236 Q N 0.666 120.516 119.800 0.084 0.000 2.119 236 Q HA 0.149 4.489 4.340 0.000 0.000 0.201 236 Q C 2.634 178.648 176.000 0.023 0.000 0.972 236 Q CA 1.869 57.693 55.803 0.035 0.000 0.847 236 Q CB -0.569 28.197 28.738 0.048 0.000 0.903 236 Q HN 0.380 nan 8.270 nan 0.000 0.433 237 A N 0.240 123.112 122.820 0.086 0.000 1.877 237 A HA -0.133 4.187 4.320 0.000 0.000 0.216 237 A C 2.123 179.740 177.584 0.056 0.000 1.186 237 A CA 1.477 53.519 52.037 0.008 0.000 0.620 237 A CB -0.747 18.220 19.000 -0.056 0.000 0.822 237 A HN 0.476 nan 8.150 nan 0.000 0.443 238 I N -0.782 119.877 120.570 0.149 0.000 2.208 238 I HA -0.249 3.922 4.170 0.000 0.000 0.245 238 I C 2.464 178.710 176.117 0.215 0.000 1.097 238 I CA 1.327 62.780 61.300 0.254 0.000 1.363 238 I CB -0.328 37.807 38.000 0.225 0.000 1.051 238 I HN 0.409 nan 8.210 nan 0.000 0.413 239 L N 0.915 122.214 121.223 0.127 0.000 1.989 239 L HA -0.211 4.129 4.340 0.000 0.000 0.211 239 L C 2.331 179.245 176.870 0.073 0.000 1.071 239 L CA 1.908 56.815 54.840 0.111 0.000 0.749 239 L CB -0.550 41.531 42.059 0.036 0.000 0.890 239 L HN 0.125 nan 8.230 nan 0.000 0.431 240 L N -1.176 120.040 121.223 -0.012 0.000 2.083 240 L HA -0.236 4.104 4.340 0.000 0.000 0.209 240 L C 2.434 179.309 176.870 0.008 0.000 1.083 240 L CA 1.158 55.962 54.840 -0.059 0.000 0.752 240 L CB -0.499 41.480 42.059 -0.134 0.000 0.899 240 L HN 0.324 nan 8.230 nan 0.000 0.433 241 L N -0.771 120.487 121.223 0.059 0.000 2.395 241 L HA -0.028 4.312 4.340 0.000 0.000 0.218 241 L C 1.662 178.633 176.870 0.167 0.000 1.130 241 L CA -0.052 54.825 54.840 0.062 0.000 0.826 241 L CB -0.295 41.760 42.059 -0.007 0.000 0.941 241 L HN 0.317 nan 8.230 nan 0.000 0.451 242 S N -1.445 114.393 115.700 0.230 0.000 2.645 242 S HA 0.053 4.523 4.470 0.000 0.000 0.266 242 S C 0.712 175.351 174.600 0.066 0.000 1.258 242 S CA -0.684 57.636 58.200 0.201 0.000 0.990 242 S CB 0.961 64.275 63.200 0.190 0.000 0.967 242 S HN 0.090 nan 8.310 nan 0.000 0.556 243 D N -0.121 120.251 120.400 -0.047 0.000 2.363 243 D HA -0.011 4.629 4.640 0.000 0.000 0.226 243 D C 1.215 177.419 176.300 -0.160 0.000 1.020 243 D CA 0.663 54.586 54.000 -0.127 0.000 0.892 243 D CB -0.289 40.394 40.800 -0.195 0.000 0.900 243 D HN 0.617 nan 8.370 nan 0.000 0.531 244 H N 0.135 119.226 119.070 0.037 0.000 2.529 244 H HA 0.169 4.725 4.556 0.001 0.000 0.277 244 H C 1.260 176.627 175.328 0.065 0.000 0.999 244 H CA 0.570 56.662 56.048 0.073 0.000 1.256 244 H CB 0.461 30.320 29.762 0.163 0.000 1.402 244 H HN 0.054 nan 8.280 nan 0.000 0.566 245 A N 1.172 124.073 122.820 0.135 0.000 2.577 245 A HA 0.070 4.390 4.320 0.000 0.000 0.280 245 A C 1.978 179.605 177.584 0.073 0.000 1.331 245 A CA 0.162 52.249 52.037 0.084 0.000 0.935 245 A CB -0.636 18.382 19.000 0.030 0.000 1.082 245 A HN 0.369 nan 8.150 nan 0.000 0.525 246 T N -3.613 110.989 114.554 0.080 0.000 2.897 246 T HA -0.211 4.139 4.350 0.000 0.000 0.271 246 T C 1.179 175.970 174.700 0.153 0.000 1.084 246 T CA 1.514 63.663 62.100 0.082 0.000 1.123 246 T CB -0.447 68.460 68.868 0.065 0.000 0.865 246 T HN 0.443 nan 8.240 nan 0.000 0.496 247 Y N 1.261 121.575 120.300 0.024 0.000 2.607 247 Y HA 0.553 5.104 4.550 0.001 0.000 0.266 247 Y C 0.248 176.177 175.900 0.048 0.000 1.178 247 Y CA -1.425 56.694 58.100 0.032 0.000 1.226 247 Y CB 0.008 38.488 38.460 0.033 0.000 1.144 247 Y HN 0.181 nan 8.280 nan 0.000 0.528 248 M N 0.748 120.385 119.600 0.062 0.000 2.072 248 M HA 0.375 4.855 4.480 0.000 0.000 0.331 248 M C -0.438 175.881 176.300 0.031 0.000 1.004 248 M CA -0.113 55.222 55.300 0.058 0.000 0.952 248 M CB 1.674 34.301 32.600 0.045 0.000 1.511 248 M HN -0.027 nan 8.290 nan 0.000 0.422 249 T N 1.187 115.750 114.554 0.015 0.000 2.942 249 T HA 0.588 4.938 4.350 0.000 0.000 0.327 249 T C 0.568 175.271 174.700 0.006 0.000 1.360 249 T CA 0.584 62.694 62.100 0.016 0.000 1.055 249 T CB 1.582 70.439 68.868 -0.018 0.000 1.261 249 T HN 0.955 nan 8.240 nan 0.000 0.485 250 G N 1.822 110.628 108.800 0.010 0.000 2.184 250 G HA2 -0.133 3.827 3.960 0.000 0.000 0.264 250 G HA3 -0.133 3.827 3.960 0.000 0.000 0.264 250 G C 0.611 175.486 174.900 -0.042 0.000 0.975 250 G CA 0.444 45.527 45.100 -0.028 0.000 0.642 250 G HN 1.208 nan 8.290 nan 0.000 0.536 251 G N -0.613 108.192 108.800 0.008 0.000 2.504 251 G HA2 0.564 4.525 3.960 0.000 0.000 0.288 251 G HA3 0.564 4.525 3.960 0.000 0.000 0.288 251 G C -0.401 174.312 174.900 -0.311 0.000 1.182 251 G CA 0.266 45.263 45.100 -0.172 0.000 0.894 251 G HN 0.536 nan 8.290 nan 0.000 0.521 252 E N -0.110 119.710 120.200 -0.634 0.000 2.185 252 E HA 0.409 4.759 4.350 0.000 0.000 0.261 252 E C -1.541 174.475 176.600 -0.974 0.000 0.879 252 E CA -0.700 55.316 56.400 -0.640 0.000 0.756 252 E CB 0.977 30.333 29.700 -0.573 0.000 1.152 252 E HN 0.430 nan 8.360 nan 0.000 0.416 253 Y N 4.108 124.179 120.300 -0.381 0.000 2.417 253 Y HA 0.328 4.878 4.550 0.000 0.000 0.336 253 Y C -0.587 175.148 175.900 -0.275 0.000 0.961 253 Y CA -0.737 57.221 58.100 -0.237 0.000 1.215 253 Y CB 0.598 39.000 38.460 -0.098 0.000 1.120 253 Y HN 0.431 nan 8.280 nan 0.000 0.499 254 F N 4.047 124.028 119.950 0.052 0.000 2.412 254 F HA 0.404 4.932 4.527 0.001 0.000 0.348 254 F C 0.454 176.279 175.800 0.041 0.000 1.102 254 F CA -0.427 57.587 58.000 0.023 0.000 1.196 254 F CB 0.707 39.692 39.000 -0.025 0.000 1.144 254 F HN 0.301 nan 8.300 nan 0.000 0.541 255 I N 3.609 124.306 120.570 0.213 0.000 2.833 255 I HA 0.119 4.289 4.170 0.000 0.000 0.286 255 I C -0.270 175.904 176.117 0.095 0.000 1.287 255 I CA -0.188 61.190 61.300 0.131 0.000 1.046 255 I CB 0.370 38.435 38.000 0.107 0.000 1.612 255 I HN 0.589 nan 8.210 nan 0.000 0.585 256 D N 1.889 122.337 120.400 0.080 0.000 2.398 256 D HA 0.071 4.711 4.640 0.000 0.000 0.210 256 D C 1.339 177.638 176.300 -0.001 0.000 1.094 256 D CA 0.280 54.290 54.000 0.017 0.000 0.839 256 D CB 0.728 41.513 40.800 -0.025 0.000 0.963 256 D HN 0.515 nan 8.370 nan 0.000 0.506 257 G N 0.456 109.263 108.800 0.012 0.000 2.168 257 G HA2 -0.162 3.798 3.960 0.000 0.000 0.257 257 G HA3 -0.162 3.798 3.960 0.000 0.000 0.257 257 G C 1.196 176.080 174.900 -0.028 0.000 0.997 257 G CA 0.617 45.725 45.100 0.013 0.000 0.708 257 G HN 1.379 nan 8.290 nan 0.000 0.520 258 G N -1.346 107.406 108.800 -0.080 0.000 2.175 258 G HA2 -0.216 3.744 3.960 0.000 0.000 0.244 258 G HA3 -0.216 3.744 3.960 0.000 0.000 0.244 258 G C 0.938 175.689 174.900 -0.247 0.000 0.982 258 G CA 1.310 46.299 45.100 -0.186 0.000 0.641 258 G HN 1.474 nan 8.290 nan 0.000 0.527 259 Q N 0.314 120.043 119.800 -0.119 0.000 2.181 259 Q HA 0.108 4.448 4.340 0.000 0.000 0.205 259 Q C 2.400 178.332 176.000 -0.112 0.000 0.980 259 Q CA 2.027 57.797 55.803 -0.055 0.000 0.862 259 Q CB -0.363 28.381 28.738 0.010 0.000 0.905 259 Q HN 0.690 nan 8.270 nan 0.000 0.429 260 L N -0.201 120.909 121.223 -0.188 0.000 2.610 260 L HA 0.015 4.355 4.340 0.000 0.000 0.232 260 L C 1.812 178.556 176.870 -0.211 0.000 1.149 260 L CA 0.067 54.779 54.840 -0.214 0.000 0.872 260 L CB -0.235 41.611 42.059 -0.355 0.000 0.992 260 L HN 0.278 nan 8.230 nan 0.000 0.447 261 I N -1.365 119.015 120.570 -0.318 0.000 2.315 261 I HA -0.193 3.977 4.170 0.000 0.000 0.248 261 I C 1.136 177.130 176.117 -0.206 0.000 1.117 261 I CA 1.146 62.214 61.300 -0.386 0.000 1.404 261 I CB -0.073 37.498 38.000 -0.715 0.000 1.071 261 I HN 0.225 nan 8.210 nan 0.000 0.419 262 W N 0.000 121.285 121.300 -0.026 0.000 2.388 262 W HA 0.000 4.660 4.660 0.000 0.000 0.303 262 W CA 0.000 57.337 57.345 -0.013 0.000 1.226 262 W CB 0.000 29.460 29.460 0.000 0.000 1.126 262 W HN 0.000 nan 8.180 nan 0.000 0.535