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 1tm5_1_E DATA FIRST_RESID 1 DATA SEQUENCE AQSVPYGVSQ IKAPALHSQG YTGSNVKVAV IDSGIDSSHP DLKVAGGASM DATA SEQUENCE VPSETNPFQD NNSHGTHVAG TVAALNNSIG VLGVAPSASL YAVKVLGADG DATA SEQUENCE SGQYSWIING IEWAIANNMD VINMSLGGPS GSAALKAAVD KAVASGVVVV DATA SEQUENCE AAAGNEGTSG SSSTVGYPGK YPSVIAVGAV DSSNQRASFS SVGPELDVMA DATA SEQUENCE PGVSIQSTLP GNKYGAYNGT SMASPHVAGA AALILSKHPN WTNTQVRSSL DATA SEQUENCE ENTTTKLGDS FYYGKGLINV QAAAQHHHHH H 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.549 177.584 -0.058 0.000 1.274 1 A CA 0.000 52.014 52.037 -0.037 0.000 0.836 1 A CB 0.000 18.981 19.000 -0.031 0.000 0.831 2 Q N 0.920 120.688 119.800 -0.054 0.000 2.299 2 Q HA 0.659 5.000 4.340 0.000 0.000 0.246 2 Q C -0.530 175.430 176.000 -0.065 0.000 0.935 2 Q CA -0.111 55.649 55.803 -0.071 0.000 0.887 2 Q CB 0.790 29.497 28.738 -0.052 0.000 1.223 2 Q HN 0.737 nan 8.270 nan 0.000 0.439 3 S N 1.849 117.497 115.700 -0.087 0.000 2.537 3 S HA 0.476 4.946 4.470 0.000 0.000 0.301 3 S C -1.052 173.523 174.600 -0.041 0.000 1.092 3 S CA -0.796 57.368 58.200 -0.059 0.000 1.048 3 S CB 1.856 65.012 63.200 -0.073 0.000 1.053 3 S HN 0.504 nan 8.310 nan 0.000 0.501 4 V N 4.170 124.080 119.914 -0.007 0.000 2.333 4 V HA 0.311 4.431 4.120 0.000 0.000 0.274 4 V C -2.252 173.856 176.094 0.023 0.000 1.028 4 V CA -1.881 60.424 62.300 0.010 0.000 0.851 4 V CB 0.525 32.366 31.823 0.031 0.000 1.000 4 V HN 0.666 nan 8.190 nan 0.000 0.456 5 P HA 0.021 nan 4.420 nan 0.000 0.267 5 P C 0.546 177.859 177.300 0.023 0.000 1.200 5 P CA -0.089 63.023 63.100 0.019 0.000 0.772 5 P CB 0.294 31.974 31.700 -0.033 0.000 0.855 6 Y N 1.155 121.491 120.300 0.061 0.000 2.256 6 Y HA -0.135 4.415 4.550 0.000 0.000 0.288 6 Y C 2.099 178.038 175.900 0.065 0.000 1.155 6 Y CA 1.745 59.876 58.100 0.052 0.000 1.203 6 Y CB -1.580 36.905 38.460 0.042 0.000 0.980 6 Y HN 0.365 nan 8.280 nan 0.000 0.530 7 G N 0.659 108.988 108.800 -0.784 0.000 2.443 7 G HA2 -0.164 3.797 3.960 0.000 0.000 0.219 7 G HA3 -0.164 3.797 3.960 0.000 0.000 0.219 7 G C 1.577 176.445 174.900 -0.053 0.000 1.131 7 G CA 1.165 45.953 45.100 -0.521 0.000 0.775 7 G HN 0.411 nan 8.290 nan 0.000 0.547 8 V N 1.128 121.059 119.914 0.029 0.000 2.358 8 V HA -0.169 3.951 4.120 0.000 0.000 0.246 8 V C 3.065 179.168 176.094 0.014 0.000 1.047 8 V CA 2.189 64.523 62.300 0.057 0.000 1.035 8 V CB -0.421 31.420 31.823 0.029 0.000 0.658 8 V HN 0.354 nan 8.190 nan 0.000 0.452 9 S N -0.782 114.928 115.700 0.017 0.000 2.383 9 S HA -0.261 4.209 4.470 0.000 0.000 0.227 9 S C 1.979 176.592 174.600 0.020 0.000 1.026 9 S CA 1.589 59.800 58.200 0.017 0.000 0.981 9 S CB -0.292 62.938 63.200 0.050 0.000 0.818 9 S HN 0.683 nan 8.310 nan 0.000 0.472 10 Q N 1.008 120.831 119.800 0.040 0.000 2.170 10 Q HA -0.070 4.270 4.340 0.000 0.000 0.203 10 Q C 1.875 177.879 176.000 0.007 0.000 0.976 10 Q CA 1.334 57.166 55.803 0.048 0.000 0.858 10 Q CB -0.254 28.540 28.738 0.094 0.000 0.907 10 Q HN 0.799 nan 8.270 nan 0.000 0.433 11 I N -3.090 117.475 120.570 -0.008 0.000 3.684 11 I HA 0.141 4.311 4.170 0.000 0.000 0.304 11 I C -0.209 175.894 176.117 -0.024 0.000 1.278 11 I CA 0.141 61.436 61.300 -0.008 0.000 1.272 11 I CB 0.131 38.141 38.000 0.016 0.000 1.029 11 I HN 0.038 nan 8.210 nan 0.000 0.458 12 K N 0.235 120.612 120.400 -0.039 0.000 3.291 12 K HA -0.206 4.114 4.320 0.000 0.000 0.290 12 K C 1.237 177.769 176.600 -0.112 0.000 1.235 12 K CA 0.461 56.708 56.287 -0.067 0.000 0.848 12 K CB -1.932 30.527 32.500 -0.068 0.000 1.295 12 K HN 0.608 nan 8.250 nan 0.000 0.497 13 A N 0.514 123.249 122.820 -0.142 0.000 1.972 13 A HA -0.083 4.237 4.320 0.000 0.000 0.219 13 A C -0.635 176.592 177.584 -0.594 0.000 1.169 13 A CA 1.388 53.245 52.037 -0.301 0.000 0.635 13 A CB -0.657 18.195 19.000 -0.246 0.000 0.810 13 A HN 0.263 nan 8.150 nan 0.000 0.446 14 P HA -0.100 nan 4.420 nan 0.000 0.219 14 P C 1.610 178.812 177.300 -0.162 0.000 1.146 14 P CA 1.593 64.515 63.100 -0.296 0.000 0.808 14 P CB -0.035 31.612 31.700 -0.087 0.000 0.779 15 A N -0.627 122.115 122.820 -0.130 0.000 1.930 15 A HA -0.145 4.175 4.320 0.000 0.000 0.217 15 A C 2.078 179.644 177.584 -0.030 0.000 1.175 15 A CA 1.228 53.230 52.037 -0.059 0.000 0.627 15 A CB -1.435 17.535 19.000 -0.051 0.000 0.815 15 A HN 0.075 nan 8.150 nan 0.000 0.443 16 L N -0.699 120.487 121.223 -0.060 0.000 2.056 16 L HA -0.149 4.191 4.340 0.000 0.000 0.207 16 L C 2.342 179.298 176.870 0.143 0.000 1.078 16 L CA 2.078 56.951 54.840 0.054 0.000 0.749 16 L CB -1.743 40.347 42.059 0.053 0.000 0.901 16 L HN 0.605 nan 8.230 nan 0.000 0.433 17 H N -0.677 118.408 119.070 0.025 0.000 2.352 17 H HA -0.142 4.414 4.556 0.000 0.000 0.299 17 H C 2.409 177.717 175.328 -0.033 0.000 1.097 17 H CA 1.391 57.435 56.048 -0.006 0.000 1.311 17 H CB 0.170 29.926 29.762 -0.011 0.000 1.377 17 H HN 0.411 nan 8.280 nan 0.000 0.504 18 S N 0.842 116.599 115.700 0.096 0.000 2.423 18 S HA -0.168 4.302 4.470 0.000 0.000 0.231 18 S C 1.843 176.440 174.600 -0.005 0.000 1.014 18 S CA 0.902 59.120 58.200 0.031 0.000 0.965 18 S CB -0.097 63.114 63.200 0.019 0.000 0.785 18 S HN 0.471 nan 8.310 nan 0.000 0.495 19 Q N 0.675 120.483 119.800 0.012 0.000 2.369 19 Q HA 0.219 4.560 4.340 0.000 0.000 0.206 19 Q C 1.371 177.236 176.000 -0.225 0.000 0.963 19 Q CA 0.517 56.312 55.803 -0.013 0.000 0.894 19 Q CB -0.181 28.642 28.738 0.141 0.000 0.965 19 Q HN 0.848 nan 8.270 nan 0.000 0.475 20 G N -0.455 108.196 108.800 -0.248 0.000 2.148 20 G HA2 -0.222 3.738 3.960 0.000 0.000 0.203 20 G HA3 -0.222 3.738 3.960 0.000 0.000 0.203 20 G C -0.697 173.859 174.900 -0.574 0.000 0.993 20 G CA -0.547 44.297 45.100 -0.426 0.000 0.661 20 G HN 0.215 nan 8.290 nan 0.000 0.518 21 Y N 0.737 121.038 120.300 0.001 0.000 2.341 21 Y HA 0.586 5.136 4.550 0.000 0.000 0.338 21 Y C 1.138 177.075 175.900 0.061 0.000 0.965 21 Y CA -0.168 57.928 58.100 -0.006 0.000 1.108 21 Y CB 2.307 40.739 38.460 -0.046 0.000 1.180 21 Y HN 0.287 nan 8.280 nan 0.000 0.458 22 T N -2.034 112.614 114.554 0.158 0.000 3.328 22 T HA 0.395 4.745 4.350 0.000 0.000 0.305 22 T C 1.033 175.769 174.700 0.060 0.000 0.939 22 T CA 0.043 62.184 62.100 0.068 0.000 0.950 22 T CB -0.020 68.796 68.868 -0.088 0.000 1.182 22 T HN 1.083 nan 8.240 nan 0.000 0.545 23 G N 1.321 110.176 108.800 0.091 0.000 2.141 23 G HA2 -0.249 3.711 3.960 0.000 0.000 0.242 23 G HA3 -0.249 3.711 3.960 0.000 0.000 0.242 23 G C 0.158 175.089 174.900 0.052 0.000 0.982 23 G CA 0.042 45.181 45.100 0.066 0.000 0.662 23 G HN 0.899 nan 8.290 nan 0.000 0.527 24 S N 0.632 116.361 115.700 0.050 0.000 2.552 24 S HA 0.369 4.839 4.470 0.000 0.000 0.289 24 S C 1.521 176.147 174.600 0.044 0.000 1.304 24 S CA 0.969 59.190 58.200 0.035 0.000 1.063 24 S CB 0.079 63.295 63.200 0.027 0.000 0.848 24 S HN 0.846 nan 8.310 nan 0.000 0.499 25 N N 0.675 119.402 118.700 0.044 0.000 2.863 25 N HA -0.152 4.588 4.740 0.000 0.000 0.245 25 N C -0.676 174.874 175.510 0.066 0.000 1.001 25 N CA 0.978 54.060 53.050 0.053 0.000 0.901 25 N CB -1.657 36.854 38.487 0.040 0.000 1.124 25 N HN 0.344 nan 8.380 nan 0.000 0.582 26 V N 1.381 121.338 119.914 0.072 0.000 2.439 26 V HA 0.220 4.340 4.120 0.000 0.000 0.282 26 V C 0.720 176.889 176.094 0.125 0.000 1.039 26 V CA -0.531 61.818 62.300 0.081 0.000 0.913 26 V CB 1.894 33.758 31.823 0.068 0.000 0.983 26 V HN -0.022 nan 8.190 nan 0.000 0.460 27 K N 3.833 124.313 120.400 0.132 0.000 2.262 27 K HA 0.580 4.900 4.320 0.000 0.000 0.282 27 K C -1.082 175.627 176.600 0.181 0.000 1.066 27 K CA -0.398 56.018 56.287 0.214 0.000 0.901 27 K CB 1.639 34.176 32.500 0.062 0.000 1.089 27 K HN 0.462 nan 8.250 nan 0.000 0.476 28 V N 2.533 122.609 119.914 0.271 0.000 2.378 28 V HA 0.365 4.485 4.120 0.000 0.000 0.288 28 V C -0.188 176.074 176.094 0.280 0.000 1.016 28 V CA -1.038 61.385 62.300 0.204 0.000 0.840 28 V CB 1.441 33.349 31.823 0.142 0.000 0.994 28 V HN 0.845 nan 8.190 nan 0.000 0.431 29 A N 4.809 127.764 122.820 0.224 0.000 2.276 29 A HA 0.687 5.007 4.320 0.000 0.000 0.300 29 A C -0.304 177.378 177.584 0.163 0.000 1.235 29 A CA -0.375 51.811 52.037 0.247 0.000 0.867 29 A CB 0.792 19.938 19.000 0.244 0.000 1.137 29 A HN 0.691 nan 8.150 nan 0.000 0.527 30 V N 5.361 125.359 119.914 0.140 0.000 2.320 30 V HA 0.164 4.284 4.120 0.000 0.000 0.265 30 V C 0.063 176.203 176.094 0.077 0.000 1.048 30 V CA 0.065 62.420 62.300 0.092 0.000 0.865 30 V CB 0.326 32.188 31.823 0.066 0.000 1.043 30 V HN 0.720 nan 8.190 nan 0.000 0.474 31 I N 5.474 126.093 120.570 0.081 0.000 2.281 31 I HA 0.409 4.579 4.170 0.000 0.000 0.293 31 I C 0.215 176.376 176.117 0.073 0.000 1.085 31 I CA 0.527 61.866 61.300 0.065 0.000 1.257 31 I CB 0.400 38.446 38.000 0.078 0.000 1.430 31 I HN 0.680 nan 8.210 nan 0.000 0.489 32 D N 2.587 123.024 120.400 0.060 0.000 4.052 32 D HA 0.056 4.696 4.640 0.000 0.000 0.347 32 D C 0.346 176.688 176.300 0.070 0.000 1.574 32 D CA -0.094 53.966 54.000 0.099 0.000 0.972 32 D CB 1.076 41.965 40.800 0.148 0.000 1.472 32 D HN 0.279 nan 8.370 nan 0.000 0.623 33 S N 0.059 115.819 115.700 0.099 0.000 2.660 33 S HA 0.518 4.988 4.470 0.000 0.000 0.227 33 S C 0.871 175.484 174.600 0.022 0.000 0.948 33 S CA 0.979 59.216 58.200 0.061 0.000 0.948 33 S CB -0.078 63.178 63.200 0.092 0.000 0.779 33 S HN 0.974 nan 8.310 nan 0.000 0.487 34 G N 0.567 109.367 108.800 -0.000 0.000 2.592 34 G HA2 0.039 3.999 3.960 0.000 0.000 0.684 34 G HA3 0.039 3.999 3.960 0.000 0.000 0.684 34 G C -1.193 173.715 174.900 0.015 0.000 1.291 34 G CA -0.624 44.457 45.100 -0.032 0.000 0.891 34 G HN 0.572 nan 8.290 nan 0.000 0.544 35 I N 0.169 120.759 120.570 0.034 0.000 2.571 35 I HA 0.270 4.440 4.170 0.000 0.000 0.289 35 I C -0.950 175.222 176.117 0.090 0.000 1.115 35 I CA -0.803 60.531 61.300 0.058 0.000 1.045 35 I CB 2.163 40.201 38.000 0.063 0.000 1.238 35 I HN 0.554 nan 8.210 nan 0.000 0.424 36 D N 4.042 124.479 120.400 0.060 0.000 2.367 36 D HA 0.022 4.662 4.640 0.000 0.000 0.255 36 D C 1.308 177.649 176.300 0.068 0.000 1.300 36 D CA 0.195 54.237 54.000 0.070 0.000 0.959 36 D CB 0.903 41.739 40.800 0.060 0.000 1.064 36 D HN 0.587 nan 8.370 nan 0.000 0.509 37 S N 1.527 117.268 115.700 0.070 0.000 2.474 37 S HA -0.108 4.362 4.470 0.000 0.000 0.235 37 S C 1.680 176.265 174.600 -0.025 0.000 0.997 37 S CA 0.295 58.489 58.200 -0.010 0.000 0.949 37 S CB 0.047 63.166 63.200 -0.135 0.000 0.766 37 S HN 0.248 nan 8.310 nan 0.000 0.517 38 S N 0.701 116.398 115.700 -0.004 0.000 2.561 38 S HA 0.065 4.536 4.470 0.000 0.000 0.225 38 S C 0.585 175.171 174.600 -0.023 0.000 0.977 38 S CA -0.199 57.986 58.200 -0.026 0.000 0.926 38 S CB -0.479 62.701 63.200 -0.034 0.000 0.769 38 S HN 0.670 nan 8.310 nan 0.000 0.533 39 H N 3.337 122.364 119.070 -0.071 0.000 2.929 39 H HA 0.080 4.636 4.556 0.000 0.000 0.317 39 H C -1.809 173.478 175.328 -0.068 0.000 1.031 39 H CA -1.336 54.659 56.048 -0.089 0.000 1.466 39 H CB 1.288 30.980 29.762 -0.118 0.000 1.482 39 H HN 0.064 nan 8.280 nan 0.000 0.561 40 P HA -0.072 nan 4.420 nan 0.000 0.230 40 P C 0.569 177.972 177.300 0.172 0.000 1.158 40 P CA 0.779 63.918 63.100 0.066 0.000 0.769 40 P CB 0.485 32.186 31.700 0.001 0.000 0.807 41 D N -0.674 119.971 120.400 0.409 0.000 2.388 41 D HA 0.201 4.841 4.640 0.000 0.000 0.221 41 D C 0.060 176.377 176.300 0.027 0.000 1.133 41 D CA 0.085 54.204 54.000 0.198 0.000 0.831 41 D CB -0.185 40.781 40.800 0.276 0.000 0.962 41 D HN 0.113 nan 8.370 nan 0.000 0.502 42 L N 0.362 121.601 121.223 0.026 0.000 2.401 42 L HA 0.473 4.813 4.340 0.000 0.000 0.266 42 L C -0.307 176.541 176.870 -0.038 0.000 0.991 42 L CA -0.995 53.816 54.840 -0.047 0.000 0.818 42 L CB 2.595 44.605 42.059 -0.082 0.000 1.321 42 L HN -0.315 nan 8.230 nan 0.000 0.413 43 K N 2.249 122.611 120.400 -0.064 0.000 2.483 43 K HA 0.549 4.869 4.320 0.000 0.000 0.256 43 K C -1.555 174.976 176.600 -0.115 0.000 0.961 43 K CA -0.496 55.740 56.287 -0.084 0.000 0.873 43 K CB 1.788 34.241 32.500 -0.078 0.000 1.107 43 K HN 0.363 nan 8.250 nan 0.000 0.432 44 V N 4.085 123.914 119.914 -0.142 0.000 2.383 44 V HA 0.239 4.359 4.120 0.000 0.000 0.275 44 V C 0.946 176.885 176.094 -0.259 0.000 1.036 44 V CA -0.139 62.058 62.300 -0.173 0.000 0.889 44 V CB 1.068 32.819 31.823 -0.120 0.000 0.985 44 V HN 0.989 nan 8.190 nan 0.000 0.459 45 A N 3.788 126.387 122.820 -0.369 0.000 2.081 45 A HA 0.647 4.967 4.320 0.000 0.000 0.214 45 A C 1.076 178.469 177.584 -0.319 0.000 1.158 45 A CA 0.991 52.782 52.037 -0.410 0.000 0.724 45 A CB -0.013 18.631 19.000 -0.593 0.000 0.826 45 A HN 1.260 nan 8.150 nan 0.000 0.463 46 G N -3.711 104.945 108.800 -0.240 0.000 2.325 46 G HA2 0.595 4.555 3.960 0.000 0.000 0.295 46 G HA3 0.595 4.555 3.960 0.000 0.000 0.295 46 G C -0.292 174.925 174.900 0.529 0.000 1.274 46 G CA 0.088 45.361 45.100 0.288 0.000 0.857 46 G HN 1.692 nan 8.290 nan 0.000 0.499 47 G N -1.984 107.114 108.800 0.496 0.000 2.356 47 G HA2 0.730 4.690 3.960 0.000 0.000 0.288 47 G HA3 0.730 4.690 3.960 0.000 0.000 0.288 47 G C -0.864 173.729 174.900 -0.512 0.000 1.302 47 G CA 1.016 46.036 45.100 -0.132 0.000 0.887 47 G HN 2.556 nan 8.290 nan 0.000 0.521 48 A N -1.230 121.070 122.820 -0.867 0.000 2.605 48 A HA 0.933 5.253 4.320 0.000 0.000 0.294 48 A C -0.529 176.682 177.584 -0.621 0.000 1.062 48 A CA 0.562 52.144 52.037 -0.759 0.000 0.682 48 A CB 1.328 19.662 19.000 -1.111 0.000 1.278 48 A HN 2.174 nan 8.150 nan 0.000 0.410 49 S N 1.030 116.462 115.700 -0.446 0.000 2.454 49 S HA 0.571 5.041 4.470 0.000 0.000 0.306 49 S C 0.395 174.816 174.600 -0.298 0.000 1.100 49 S CA -0.612 57.374 58.200 -0.357 0.000 1.087 49 S CB 0.460 63.468 63.200 -0.320 0.000 1.019 49 S HN 0.537 nan 8.310 nan 0.000 0.480 50 M N 3.999 123.433 119.600 -0.277 0.000 2.383 50 M HA 0.257 4.737 4.480 0.000 0.000 0.247 50 M C -0.244 175.728 176.300 -0.546 0.000 1.117 50 M CA 0.190 55.329 55.300 -0.268 0.000 0.995 50 M CB -0.218 32.318 32.600 -0.108 0.000 1.480 50 M HN 0.321 nan 8.290 nan 0.000 0.485 51 V N 3.109 122.678 119.914 -0.575 0.000 2.368 51 V HA 0.134 4.255 4.120 0.000 0.000 0.266 51 V C -1.413 174.274 176.094 -0.678 0.000 1.045 51 V CA -0.857 60.901 62.300 -0.904 0.000 0.899 51 V CB 0.888 32.380 31.823 -0.551 0.000 1.006 51 V HN 0.126 nan 8.190 nan 0.000 0.470 52 P HA -0.149 nan 4.420 nan 0.000 0.216 52 P C 1.577 178.730 177.300 -0.244 0.000 1.153 52 P CA 1.592 64.468 63.100 -0.374 0.000 0.858 52 P CB 0.193 31.741 31.700 -0.253 0.000 0.789 53 S N -2.175 113.385 115.700 -0.234 0.000 2.575 53 S HA 0.089 4.559 4.470 0.000 0.000 0.215 53 S C 0.553 175.076 174.600 -0.128 0.000 0.966 53 S CA -0.051 58.069 58.200 -0.133 0.000 0.911 53 S CB -0.545 62.613 63.200 -0.070 0.000 0.780 53 S HN 0.110 nan 8.310 nan 0.000 0.514 54 E N 1.694 121.786 120.200 -0.180 0.000 2.675 54 E HA 0.171 4.521 4.350 0.000 0.000 0.236 54 E C -0.010 176.483 176.600 -0.179 0.000 1.059 54 E CA -0.118 56.193 56.400 -0.148 0.000 0.775 54 E CB 1.230 30.850 29.700 -0.133 0.000 1.356 54 E HN 0.523 nan 8.360 nan 0.000 0.403 55 T N -1.031 113.432 114.554 -0.151 0.000 3.113 55 T HA -0.007 4.343 4.350 0.000 0.000 0.256 55 T C 0.734 175.326 174.700 -0.180 0.000 1.131 55 T CA -0.067 61.935 62.100 -0.164 0.000 1.074 55 T CB 0.001 68.797 68.868 -0.120 0.000 0.944 55 T HN 0.032 nan 8.240 nan 0.000 0.516 56 N N 2.727 121.327 118.700 -0.166 0.000 2.485 56 N HA 0.291 5.031 4.740 0.000 0.000 0.243 56 N C -1.899 173.434 175.510 -0.295 0.000 0.987 56 N CA -2.618 50.321 53.050 -0.186 0.000 0.940 56 N CB 2.046 40.492 38.487 -0.068 0.000 1.122 56 N HN 0.020 nan 8.380 nan 0.000 0.509 57 P HA -0.001 nan 4.420 nan 0.000 0.233 57 P C 0.239 177.234 177.300 -0.508 0.000 1.167 57 P CA 0.702 63.431 63.100 -0.619 0.000 0.770 57 P CB 0.004 31.177 31.700 -0.879 0.000 0.837 58 F N -0.307 119.606 119.950 -0.062 0.000 2.693 58 F HA 0.322 4.849 4.527 0.000 0.000 0.303 58 F C 1.256 177.034 175.800 -0.036 0.000 1.097 58 F CA -0.471 57.500 58.000 -0.048 0.000 1.330 58 F CB -0.417 38.556 39.000 -0.045 0.000 1.067 58 F HN -0.051 nan 8.300 nan 0.000 0.565 59 Q N 1.269 121.105 119.800 0.060 0.000 2.341 59 Q HA 0.239 4.579 4.340 0.000 0.000 0.268 59 Q C -1.454 174.552 176.000 0.008 0.000 1.013 59 Q CA -0.579 55.245 55.803 0.035 0.000 0.798 59 Q CB 1.209 29.954 28.738 0.011 0.000 1.253 59 Q HN 0.023 nan 8.270 nan 0.000 0.457 60 D N 3.212 123.628 120.400 0.026 0.000 2.454 60 D HA 0.179 4.819 4.640 0.000 0.000 0.225 60 D C -0.194 176.126 176.300 0.033 0.000 1.081 60 D CA -0.336 53.681 54.000 0.028 0.000 0.864 60 D CB 0.794 41.621 40.800 0.044 0.000 1.040 60 D HN 0.538 nan 8.370 nan 0.000 0.517 61 N N 3.088 121.803 118.700 0.024 0.000 2.398 61 N HA -0.071 4.669 4.740 0.000 0.000 0.188 61 N C 0.867 176.400 175.510 0.039 0.000 1.122 61 N CA 0.065 53.130 53.050 0.025 0.000 0.866 61 N CB 0.320 38.813 38.487 0.011 0.000 0.970 61 N HN 0.517 nan 8.380 nan 0.000 0.462 62 N N 0.503 119.238 118.700 0.058 0.000 2.591 62 N HA -0.094 4.646 4.740 0.000 0.000 0.200 62 N C 0.719 176.303 175.510 0.124 0.000 1.040 62 N CA 1.651 54.748 53.050 0.078 0.000 0.911 62 N CB 0.521 39.056 38.487 0.080 0.000 1.259 62 N HN 0.112 nan 8.380 nan 0.000 0.438 63 S N -1.742 114.046 115.700 0.145 0.000 1.473 63 S HA -0.168 4.302 4.470 0.000 0.000 0.249 63 S C 1.152 175.887 174.600 0.224 0.000 0.915 63 S CA 0.664 58.965 58.200 0.168 0.000 1.122 63 S CB -2.191 61.139 63.200 0.216 0.000 1.303 63 S HN 0.565 nan 8.310 nan 0.000 0.516 64 H N 1.960 121.128 119.070 0.164 0.000 2.326 64 H HA 0.087 4.643 4.556 0.000 0.000 0.301 64 H C 2.220 177.626 175.328 0.130 0.000 1.081 64 H CA 2.340 58.502 56.048 0.190 0.000 1.334 64 H CB -0.846 28.990 29.762 0.122 0.000 1.385 64 H HN 0.637 nan 8.280 nan 0.000 0.504 65 G N -0.533 108.386 108.800 0.199 0.000 2.432 65 G HA2 -0.220 3.740 3.960 0.000 0.000 0.219 65 G HA3 -0.220 3.740 3.960 0.000 0.000 0.219 65 G C 1.743 176.652 174.900 0.014 0.000 1.135 65 G CA 1.142 46.300 45.100 0.097 0.000 0.767 65 G HN 0.414 nan 8.290 nan 0.000 0.550 66 T N -0.389 114.174 114.554 0.014 0.000 2.777 66 T HA -0.088 4.262 4.350 0.000 0.000 0.266 66 T C 2.019 176.649 174.700 -0.117 0.000 1.040 66 T CA 1.119 63.190 62.100 -0.049 0.000 1.141 66 T CB -0.335 68.514 68.868 -0.032 0.000 0.868 66 T HN 0.379 nan 8.240 nan 0.000 0.444 67 H N 0.835 119.782 119.070 -0.205 0.000 2.293 67 H HA -0.027 4.529 4.556 0.000 0.000 0.300 67 H C 2.282 177.473 175.328 -0.228 0.000 1.082 67 H CA 1.450 57.328 56.048 -0.284 0.000 1.308 67 H CB -0.398 29.105 29.762 -0.432 0.000 1.375 67 H HN 0.139 nan 8.280 nan 0.000 0.495 68 V N 1.441 121.312 119.914 -0.070 0.000 2.287 68 V HA -0.296 3.824 4.120 0.000 0.000 0.248 68 V C 3.065 179.095 176.094 -0.107 0.000 1.053 68 V CA 1.724 63.972 62.300 -0.088 0.000 1.027 68 V CB -1.261 30.498 31.823 -0.106 0.000 0.646 68 V HN 0.577 nan 8.190 nan 0.000 0.447 69 A N 0.469 123.230 122.820 -0.098 0.000 1.908 69 A HA -0.125 4.195 4.320 0.000 0.000 0.218 69 A C 2.415 179.912 177.584 -0.145 0.000 1.181 69 A CA 2.005 53.987 52.037 -0.092 0.000 0.627 69 A CB -1.212 17.745 19.000 -0.070 0.000 0.818 69 A HN 0.553 nan 8.150 nan 0.000 0.445 70 G N -1.510 107.157 108.800 -0.221 0.000 2.422 70 G HA2 -0.099 3.861 3.960 0.000 0.000 0.218 70 G HA3 -0.099 3.861 3.960 0.000 0.000 0.218 70 G C 1.508 176.266 174.900 -0.238 0.000 1.140 70 G CA 1.563 46.512 45.100 -0.251 0.000 0.775 70 G HN 0.437 nan 8.290 nan 0.000 0.545 71 T N 0.705 115.096 114.554 -0.272 0.000 2.857 71 T HA -0.065 4.285 4.350 0.000 0.000 0.266 71 T C 2.597 177.156 174.700 -0.235 0.000 1.048 71 T CA 1.072 62.986 62.100 -0.309 0.000 1.139 71 T CB -0.118 68.526 68.868 -0.372 0.000 0.874 71 T HN 0.078 nan 8.240 nan 0.000 0.455 72 V N 0.977 120.797 119.914 -0.156 0.000 2.295 72 V HA 0.015 4.135 4.120 0.000 0.000 0.246 72 V C 2.004 178.058 176.094 -0.066 0.000 1.049 72 V CA 1.756 64.005 62.300 -0.086 0.000 1.024 72 V CB -0.535 31.265 31.823 -0.038 0.000 0.648 72 V HN 0.552 nan 8.190 nan 0.000 0.447 73 A N -1.435 121.337 122.820 -0.081 0.000 2.538 73 A HA 0.701 5.021 4.320 0.000 0.000 0.276 73 A C 0.597 178.132 177.584 -0.082 0.000 0.908 73 A CA 0.336 52.335 52.037 -0.063 0.000 1.042 73 A CB -0.239 18.736 19.000 -0.042 0.000 1.218 73 A HN 0.519 nan 8.150 nan 0.000 0.517 74 A N 0.526 123.284 122.820 -0.104 0.000 2.561 74 A HA 0.447 4.767 4.320 0.000 0.000 0.234 74 A C 0.431 177.973 177.584 -0.071 0.000 1.055 74 A CA 0.305 52.283 52.037 -0.097 0.000 0.756 74 A CB -0.190 18.749 19.000 -0.101 0.000 0.986 74 A HN 0.631 nan 8.150 nan 0.000 0.505 75 L N 1.600 122.791 121.223 -0.054 0.000 2.461 75 L HA 0.062 4.402 4.340 0.000 0.000 0.272 75 L C 0.834 177.669 176.870 -0.058 0.000 1.197 75 L CA -0.327 54.481 54.840 -0.053 0.000 0.836 75 L CB 0.237 42.277 42.059 -0.032 0.000 1.105 75 L HN 0.822 nan 8.230 nan 0.000 0.477 76 N N 2.605 121.257 118.700 -0.080 0.000 2.415 76 N HA 0.180 4.920 4.740 0.000 0.000 0.246 76 N C -0.886 174.587 175.510 -0.061 0.000 1.078 76 N CA -0.188 52.809 53.050 -0.088 0.000 0.942 76 N CB -0.030 38.375 38.487 -0.136 0.000 1.140 76 N HN 0.720 nan 8.380 nan 0.000 0.501 77 N N -0.321 118.352 118.700 -0.045 0.000 3.588 77 N HA 0.186 4.926 4.740 0.000 0.000 0.340 77 N C -0.684 174.809 175.510 -0.028 0.000 1.609 77 N CA -0.474 52.557 53.050 -0.032 0.000 0.811 77 N CB -0.201 38.274 38.487 -0.019 0.000 2.184 77 N HN 0.080 nan 8.380 nan 0.000 0.577 78 S N -1.185 114.503 115.700 -0.021 0.000 2.583 78 S HA 0.451 4.921 4.470 0.000 0.000 0.239 78 S C 0.431 175.016 174.600 -0.024 0.000 0.966 78 S CA -0.623 57.563 58.200 -0.023 0.000 0.973 78 S CB -1.447 61.742 63.200 -0.019 0.000 0.794 78 S HN 0.620 nan 8.310 nan 0.000 0.463 79 I N -4.044 116.514 120.570 -0.020 0.000 2.934 79 I HA 0.879 5.049 4.170 0.000 0.000 0.306 79 I C 0.693 176.771 176.117 -0.066 0.000 1.110 79 I CA -0.517 60.770 61.300 -0.021 0.000 1.019 79 I CB 1.326 39.352 38.000 0.043 0.000 1.227 79 I HN 0.281 nan 8.210 nan 0.000 0.434 80 G N 2.805 111.478 108.800 -0.213 0.000 2.574 80 G HA2 -0.156 3.804 3.960 0.000 0.000 0.286 80 G HA3 -0.156 3.804 3.960 0.000 0.000 0.286 80 G C -0.017 174.660 174.900 -0.372 0.000 1.212 80 G CA 0.701 45.468 45.100 -0.554 0.000 0.979 80 G HN 1.784 nan 8.290 nan 0.000 0.557 81 V N -2.006 117.789 119.914 -0.199 0.000 3.177 81 V HA 0.893 5.013 4.120 0.000 0.000 0.319 81 V C 0.169 176.225 176.094 -0.064 0.000 1.125 81 V CA -0.428 61.801 62.300 -0.119 0.000 1.029 81 V CB 1.699 33.470 31.823 -0.087 0.000 1.119 81 V HN 1.617 nan 8.190 nan 0.000 0.452 82 L N 1.733 122.924 121.223 -0.053 0.000 2.322 82 L HA 0.905 5.246 4.340 0.000 0.000 0.281 82 L C 0.496 177.343 176.870 -0.038 0.000 1.014 82 L CA 0.312 55.129 54.840 -0.038 0.000 0.815 82 L CB 1.033 43.089 42.059 -0.005 0.000 1.247 82 L HN 1.086 nan 8.230 nan 0.000 0.421 83 G N 3.068 111.837 108.800 -0.051 0.000 2.599 83 G HA2 0.399 4.359 3.960 0.000 0.000 0.264 83 G HA3 0.399 4.359 3.960 0.000 0.000 0.264 83 G C 0.769 175.683 174.900 0.023 0.000 1.200 83 G CA -0.225 44.841 45.100 -0.056 0.000 0.896 83 G HN 0.600 nan 8.290 nan 0.000 0.536 84 V N 0.926 120.839 119.914 -0.001 0.000 2.332 84 V HA -0.023 4.097 4.120 0.000 0.000 0.248 84 V C 1.981 178.189 176.094 0.191 0.000 1.055 84 V CA 2.335 64.686 62.300 0.085 0.000 1.038 84 V CB -0.550 31.281 31.823 0.013 0.000 0.651 84 V HN 0.867 nan 8.190 nan 0.000 0.450 85 A N 0.049 122.917 122.820 0.080 0.000 3.105 85 A HA 0.540 4.860 4.320 0.000 0.000 0.336 85 A C -1.521 176.059 177.584 -0.006 0.000 1.042 85 A CA -0.918 51.159 52.037 0.067 0.000 0.851 85 A CB 0.455 19.490 19.000 0.059 0.000 1.068 85 A HN 0.317 nan 8.150 nan 0.000 0.477 86 P HA -0.048 nan 4.420 nan 0.000 0.230 86 P C 0.877 178.131 177.300 -0.075 0.000 1.158 86 P CA 1.063 64.106 63.100 -0.095 0.000 0.769 86 P CB 0.372 31.971 31.700 -0.167 0.000 0.807 87 S N -0.817 114.848 115.700 -0.059 0.000 2.577 87 S HA 0.333 4.803 4.470 0.000 0.000 0.219 87 S C 1.086 175.680 174.600 -0.009 0.000 0.962 87 S CA -0.350 57.828 58.200 -0.037 0.000 0.921 87 S CB -0.238 62.942 63.200 -0.033 0.000 0.789 87 S HN 0.206 nan 8.310 nan 0.000 0.497 88 A N 1.635 124.457 122.820 0.003 0.000 2.466 88 A HA 0.386 4.707 4.320 0.000 0.000 0.238 88 A C 0.434 178.033 177.584 0.025 0.000 1.074 88 A CA -0.039 52.017 52.037 0.032 0.000 0.774 88 A CB 0.150 19.176 19.000 0.044 0.000 1.015 88 A HN 0.256 nan 8.150 nan 0.000 0.498 89 S N 0.754 116.497 115.700 0.071 0.000 2.400 89 S HA 0.347 4.817 4.470 0.000 0.000 0.295 89 S C -0.344 174.286 174.600 0.049 0.000 1.113 89 S CA -0.226 58.004 58.200 0.050 0.000 1.064 89 S CB -0.036 63.286 63.200 0.204 0.000 0.990 89 S HN 0.573 nan 8.310 nan 0.000 0.502 90 L N 5.552 126.696 121.223 -0.131 0.000 2.275 90 L HA 0.524 4.864 4.340 0.000 0.000 0.288 90 L C -1.525 175.204 176.870 -0.235 0.000 1.046 90 L CA -0.250 54.552 54.840 -0.064 0.000 0.805 90 L CB 0.213 42.235 42.059 -0.061 0.000 1.193 90 L HN 0.507 nan 8.230 nan 0.000 0.426 91 Y N 3.865 124.239 120.300 0.122 0.000 2.341 91 Y HA 0.666 5.216 4.550 0.000 0.000 0.338 91 Y C 0.345 176.293 175.900 0.080 0.000 0.965 91 Y CA -0.817 57.377 58.100 0.158 0.000 1.108 91 Y CB 1.840 40.462 38.460 0.271 0.000 1.180 91 Y HN 0.712 nan 8.280 nan 0.000 0.458 92 A N 3.524 126.435 122.820 0.152 0.000 2.343 92 A HA 0.569 4.890 4.320 0.000 0.000 0.305 92 A C -0.843 176.635 177.584 -0.176 0.000 1.308 92 A CA -0.474 51.571 52.037 0.013 0.000 0.949 92 A CB -0.367 18.652 19.000 0.031 0.000 1.148 92 A HN 0.549 nan 8.150 nan 0.000 0.545 93 V N 4.610 124.440 119.914 -0.141 0.000 2.257 93 V HA 0.188 4.308 4.120 0.000 0.000 0.269 93 V C 0.446 176.442 176.094 -0.163 0.000 1.040 93 V CA -0.529 61.621 62.300 -0.251 0.000 0.813 93 V CB 0.732 32.472 31.823 -0.137 0.000 1.065 93 V HN 0.860 nan 8.190 nan 0.000 0.457 94 K N 3.647 123.909 120.400 -0.229 0.000 2.316 94 K HA 0.334 4.654 4.320 0.000 0.000 0.289 94 K C 0.565 177.098 176.600 -0.112 0.000 1.070 94 K CA -0.067 56.128 56.287 -0.153 0.000 0.928 94 K CB 1.179 33.557 32.500 -0.202 0.000 1.039 94 K HN 0.585 nan 8.250 nan 0.000 0.480 95 V N 2.642 122.549 119.914 -0.013 0.000 3.398 95 V HA 0.309 4.429 4.120 0.000 0.000 0.298 95 V C -0.259 175.965 176.094 0.216 0.000 1.496 95 V CA -0.423 61.933 62.300 0.092 0.000 1.044 95 V CB -0.104 31.791 31.823 0.120 0.000 0.880 95 V HN 0.487 nan 8.190 nan 0.000 0.443 96 L N 1.512 122.809 121.223 0.124 0.000 2.365 96 L HA 0.904 5.244 4.340 0.000 0.000 0.273 96 L C 0.840 177.772 176.870 0.103 0.000 1.000 96 L CA -0.324 54.607 54.840 0.151 0.000 0.819 96 L CB 1.637 43.735 42.059 0.066 0.000 1.284 96 L HN 0.217 nan 8.230 nan 0.000 0.418 97 G N 0.503 109.396 108.800 0.155 0.000 2.535 97 G HA2 0.410 4.370 3.960 0.000 0.000 0.282 97 G HA3 0.410 4.370 3.960 0.000 0.000 0.282 97 G C 0.979 175.910 174.900 0.051 0.000 1.350 97 G CA 0.151 45.299 45.100 0.081 0.000 1.039 97 G HN 0.794 nan 8.290 nan 0.000 0.509 98 A N -0.112 122.728 122.820 0.033 0.000 1.948 98 A HA -0.146 4.175 4.320 0.000 0.000 0.220 98 A C 1.875 179.473 177.584 0.025 0.000 1.177 98 A CA 2.458 54.511 52.037 0.027 0.000 0.636 98 A CB -0.543 18.469 19.000 0.019 0.000 0.815 98 A HN 0.665 nan 8.150 nan 0.000 0.449 99 D N -2.263 118.154 120.400 0.028 0.000 2.349 99 D HA 0.282 4.922 4.640 0.000 0.000 0.224 99 D C 1.129 177.424 176.300 -0.007 0.000 1.029 99 D CA 0.924 54.931 54.000 0.012 0.000 0.879 99 D CB -0.675 40.135 40.800 0.017 0.000 0.906 99 D HN 0.876 nan 8.370 nan 0.000 0.528 100 G N -0.247 108.550 108.800 -0.006 0.000 2.157 100 G HA2 -0.236 3.724 3.960 0.000 0.000 0.248 100 G HA3 -0.236 3.724 3.960 0.000 0.000 0.248 100 G C 0.234 175.105 174.900 -0.048 0.000 0.979 100 G CA 0.421 45.488 45.100 -0.054 0.000 0.650 100 G HN 0.955 nan 8.290 nan 0.000 0.529 101 S N -0.900 114.804 115.700 0.006 0.000 2.566 101 S HA 0.925 5.396 4.470 0.000 0.000 0.298 101 S C -0.009 174.629 174.600 0.063 0.000 1.083 101 S CA 0.267 58.466 58.200 -0.001 0.000 0.978 101 S CB 2.782 65.970 63.200 -0.020 0.000 1.073 101 S HN 1.815 nan 8.310 nan 0.000 0.491 102 G N 0.891 109.678 108.800 -0.022 0.000 2.660 102 G HA2 0.541 4.501 3.960 0.000 0.000 0.294 102 G HA3 0.541 4.501 3.960 0.000 0.000 0.294 102 G C -1.411 173.216 174.900 -0.454 0.000 1.369 102 G CA -0.787 44.252 45.100 -0.102 0.000 0.912 102 G HN 0.621 nan 8.290 nan 0.000 0.479 103 Q N -0.102 118.986 119.800 -1.186 0.000 2.373 103 Q HA 0.149 4.489 4.340 0.000 0.000 0.255 103 Q C 0.648 176.434 176.000 -0.356 0.000 0.980 103 Q CA -0.367 54.916 55.803 -0.867 0.000 0.882 103 Q CB 1.018 28.915 28.738 -1.402 0.000 1.249 103 Q HN 0.625 nan 8.270 nan 0.000 0.438 104 Y N 0.933 121.064 120.300 -0.283 0.000 2.151 104 Y HA -0.308 4.242 4.550 0.000 0.000 0.284 104 Y C 2.548 178.415 175.900 -0.054 0.000 1.166 104 Y CA 1.947 59.976 58.100 -0.118 0.000 1.163 104 Y CB -0.546 37.864 38.460 -0.083 0.000 0.974 104 Y HN 0.708 nan 8.280 nan 0.000 0.511 105 S N -1.268 114.477 115.700 0.076 0.000 2.382 105 S HA -0.200 4.271 4.470 0.000 0.000 0.228 105 S C 1.769 176.528 174.600 0.266 0.000 1.027 105 S CA 1.185 59.471 58.200 0.142 0.000 0.991 105 S CB -0.889 62.396 63.200 0.143 0.000 0.823 105 S HN 0.471 nan 8.310 nan 0.000 0.469 106 W N 1.355 122.679 121.300 0.041 0.000 2.381 106 W HA 0.193 4.853 4.660 0.000 0.000 0.301 106 W C 2.077 178.598 176.519 0.003 0.000 1.205 106 W CA -0.725 56.628 57.345 0.012 0.000 1.285 106 W CB -1.438 28.020 29.460 -0.002 0.000 1.133 106 W HN 0.297 nan 8.180 nan 0.000 0.521 107 I N 0.172 120.864 120.570 0.205 0.000 2.179 107 I HA -0.272 3.898 4.170 0.000 0.000 0.242 107 I C 2.358 178.533 176.117 0.097 0.000 1.088 107 I CA 1.414 62.770 61.300 0.094 0.000 1.357 107 I CB -1.096 36.888 38.000 -0.028 0.000 1.051 107 I HN -0.151 nan 8.210 nan 0.000 0.409 108 I N 0.288 120.920 120.570 0.103 0.000 2.226 108 I HA -0.294 3.876 4.170 0.000 0.000 0.245 108 I C 2.087 178.274 176.117 0.116 0.000 1.100 108 I CA 1.115 62.475 61.300 0.100 0.000 1.374 108 I CB -0.513 37.547 38.000 0.101 0.000 1.057 108 I HN 0.268 nan 8.210 nan 0.000 0.413 109 N N 1.121 119.905 118.700 0.139 0.000 2.149 109 N HA -0.132 4.608 4.740 0.000 0.000 0.188 109 N C 1.876 177.479 175.510 0.154 0.000 1.019 109 N CA 1.589 54.722 53.050 0.139 0.000 0.857 109 N CB -0.691 37.877 38.487 0.135 0.000 0.997 109 N HN 0.443 nan 8.380 nan 0.000 0.426 110 G N 0.795 109.675 108.800 0.133 0.000 2.403 110 G HA2 -0.115 3.845 3.960 0.000 0.000 0.216 110 G HA3 -0.115 3.845 3.960 0.000 0.000 0.216 110 G C 1.671 176.686 174.900 0.191 0.000 1.154 110 G CA 0.237 45.417 45.100 0.134 0.000 0.784 110 G HN 0.255 nan 8.290 nan 0.000 0.538 111 I N 0.654 121.309 120.570 0.142 0.000 2.226 111 I HA -0.133 4.037 4.170 0.000 0.000 0.245 111 I C 2.718 178.910 176.117 0.125 0.000 1.100 111 I CA 1.022 62.397 61.300 0.125 0.000 1.374 111 I CB -0.094 37.959 38.000 0.088 0.000 1.057 111 I HN 0.099 nan 8.210 nan 0.000 0.413 112 E N -0.124 120.150 120.200 0.122 0.000 2.110 112 E HA -0.277 4.073 4.350 0.000 0.000 0.193 112 E C 1.833 178.499 176.600 0.111 0.000 0.988 112 E CA 1.395 57.851 56.400 0.094 0.000 0.804 112 E CB -0.397 29.356 29.700 0.087 0.000 0.745 112 E HN 0.629 nan 8.360 nan 0.000 0.458 113 W N 1.698 122.998 121.300 0.001 0.000 2.338 113 W HA -0.205 4.455 4.660 0.000 0.000 0.304 113 W C 2.440 178.942 176.519 -0.028 0.000 1.212 113 W CA 2.440 59.779 57.345 -0.010 0.000 1.264 113 W CB -0.215 29.241 29.460 -0.006 0.000 1.142 113 W HN 0.062 nan 8.180 nan 0.000 0.512 114 A N 0.272 123.274 122.820 0.304 0.000 1.933 114 A HA -0.186 4.134 4.320 0.000 0.000 0.218 114 A C 1.950 179.473 177.584 -0.102 0.000 1.175 114 A CA 1.979 54.094 52.037 0.130 0.000 0.628 114 A CB -0.979 18.142 19.000 0.201 0.000 0.814 114 A HN 0.409 nan 8.150 nan 0.000 0.444 115 I N -0.318 120.216 120.570 -0.060 0.000 2.202 115 I HA -0.244 3.926 4.170 0.000 0.000 0.242 115 I C 2.897 178.916 176.117 -0.164 0.000 1.091 115 I CA 1.085 62.334 61.300 -0.085 0.000 1.368 115 I CB -0.322 37.655 38.000 -0.039 0.000 1.058 115 I HN 0.334 nan 8.210 nan 0.000 0.410 116 A N 0.319 123.010 122.820 -0.216 0.000 2.067 116 A HA -0.122 4.198 4.320 0.000 0.000 0.219 116 A C 1.780 179.133 177.584 -0.384 0.000 1.158 116 A CA 1.367 53.247 52.037 -0.262 0.000 0.661 116 A CB -0.501 18.346 19.000 -0.255 0.000 0.801 116 A HN 0.465 nan 8.150 nan 0.000 0.452 117 N N 0.459 118.806 118.700 -0.588 0.000 2.235 117 N HA 0.002 4.743 4.740 0.000 0.000 0.209 117 N C -0.672 174.567 175.510 -0.450 0.000 1.122 117 N CA 0.029 52.673 53.050 -0.676 0.000 0.845 117 N CB 0.106 37.787 38.487 -1.344 0.000 1.004 117 N HN 0.369 nan 8.380 nan 0.000 0.499 118 N N 0.903 119.422 118.700 -0.301 0.000 2.758 118 N HA -0.147 4.593 4.740 0.000 0.000 0.248 118 N C -0.401 175.004 175.510 -0.175 0.000 1.076 118 N CA 0.688 53.625 53.050 -0.188 0.000 0.696 118 N CB -1.052 37.348 38.487 -0.145 0.000 0.979 118 N HN 0.311 nan 8.380 nan 0.000 0.550 119 M N 0.578 120.067 119.600 -0.184 0.000 2.245 119 M HA 0.040 4.520 4.480 0.000 0.000 0.344 119 M C 1.552 177.831 176.300 -0.036 0.000 1.170 119 M CA 0.542 55.775 55.300 -0.112 0.000 1.135 119 M CB 0.286 32.858 32.600 -0.047 0.000 1.574 119 M HN 0.031 nan 8.290 nan 0.000 0.452 120 D N 1.290 121.692 120.400 0.003 0.000 2.240 120 D HA 0.089 4.729 4.640 0.000 0.000 0.206 120 D C 0.086 176.414 176.300 0.048 0.000 0.963 120 D CA 0.967 54.985 54.000 0.030 0.000 0.863 120 D CB 0.674 41.501 40.800 0.045 0.000 0.973 120 D HN 0.294 nan 8.370 nan 0.000 0.501 121 V N 1.369 121.319 119.914 0.061 0.000 2.808 121 V HA 0.374 4.494 4.120 0.000 0.000 0.308 121 V C -0.450 175.694 176.094 0.083 0.000 1.099 121 V CA -0.742 61.601 62.300 0.072 0.000 0.920 121 V CB 2.981 34.851 31.823 0.078 0.000 1.014 121 V HN -0.116 nan 8.190 nan 0.000 0.425 122 I N 3.299 123.917 120.570 0.080 0.000 2.433 122 I HA 0.443 4.613 4.170 0.000 0.000 0.292 122 I C -0.415 175.753 176.117 0.085 0.000 1.001 122 I CA -0.431 60.924 61.300 0.091 0.000 1.119 122 I CB 1.950 40.003 38.000 0.087 0.000 1.289 122 I HN 0.690 nan 8.210 nan 0.000 0.438 123 N N 6.773 125.526 118.700 0.088 0.000 2.392 123 N HA 0.511 5.251 4.740 0.000 0.000 0.283 123 N C -1.164 174.396 175.510 0.085 0.000 1.003 123 N CA -0.438 52.660 53.050 0.080 0.000 0.892 123 N CB 1.145 39.675 38.487 0.072 0.000 1.193 123 N HN 0.500 nan 8.380 nan 0.000 0.487 124 M N 2.481 122.130 119.600 0.083 0.000 2.158 124 M HA 0.208 4.688 4.480 0.000 0.000 0.326 124 M C -0.410 175.945 176.300 0.092 0.000 1.014 124 M CA -0.385 54.965 55.300 0.083 0.000 0.961 124 M CB 1.164 33.806 32.600 0.069 0.000 1.327 124 M HN 0.442 nan 8.290 nan 0.000 0.393 125 S N 4.263 120.041 115.700 0.130 0.000 4.069 125 S HA 0.383 4.853 4.470 0.000 0.000 0.192 125 S C -0.506 174.195 174.600 0.168 0.000 1.441 125 S CA -0.366 57.940 58.200 0.177 0.000 0.994 125 S CB -0.955 62.388 63.200 0.238 0.000 1.456 125 S HN 0.526 nan 8.310 nan 0.000 0.458 126 L N -2.249 119.019 121.223 0.074 0.000 2.838 126 L HA 1.068 5.408 4.340 0.000 0.000 0.266 126 L C -0.356 176.508 176.870 -0.009 0.000 1.040 126 L CA -0.841 54.004 54.840 0.008 0.000 0.906 126 L CB 0.827 42.882 42.059 -0.007 0.000 1.501 126 L HN 0.136 nan 8.230 nan 0.000 0.407 127 G N -1.906 106.873 108.800 -0.036 0.000 2.451 127 G HA2 0.746 4.706 3.960 0.000 0.000 0.292 127 G HA3 0.746 4.706 3.960 0.000 0.000 0.292 127 G C -1.458 173.429 174.900 -0.021 0.000 1.427 127 G CA -0.053 45.030 45.100 -0.028 0.000 0.792 127 G HN 1.257 nan 8.290 nan 0.000 0.498 128 G N -1.087 107.735 108.800 0.036 0.000 2.692 128 G HA2 0.732 4.693 3.960 0.000 0.000 0.291 128 G HA3 0.732 4.693 3.960 0.000 0.000 0.291 128 G C -2.059 172.949 174.900 0.179 0.000 1.423 128 G CA -0.770 44.389 45.100 0.098 0.000 0.843 128 G HN 0.431 nan 8.290 nan 0.000 0.486 129 P HA 0.086 nan 4.420 nan 0.000 0.233 129 P C 0.456 177.923 177.300 0.279 0.000 1.167 129 P CA 0.428 63.631 63.100 0.173 0.000 0.770 129 P CB 0.492 32.247 31.700 0.091 0.000 0.837 130 S N -0.564 115.257 115.700 0.202 0.000 2.532 130 S HA 0.629 5.099 4.470 0.000 0.000 0.301 130 S C 0.549 174.950 174.600 -0.331 0.000 1.083 130 S CA -0.622 57.561 58.200 -0.028 0.000 1.025 130 S CB 1.997 65.151 63.200 -0.076 0.000 1.056 130 S HN 0.097 nan 8.310 nan 0.000 0.494 131 G N 1.044 109.235 108.800 -1.016 0.000 2.525 131 G HA2 0.649 4.609 3.960 0.000 0.000 0.287 131 G HA3 0.649 4.609 3.960 0.000 0.000 0.287 131 G C -0.474 174.314 174.900 -0.186 0.000 1.350 131 G CA -0.485 44.130 45.100 -0.808 0.000 1.039 131 G HN 0.953 nan 8.290 nan 0.000 0.513 132 S N -2.640 113.092 115.700 0.055 0.000 2.556 132 S HA 0.595 5.065 4.470 0.000 0.000 0.271 132 S C 0.874 175.496 174.600 0.037 0.000 1.135 132 S CA 0.324 58.520 58.200 -0.005 0.000 0.858 132 S CB 1.483 64.657 63.200 -0.043 0.000 1.114 132 S HN 1.462 nan 8.310 nan 0.000 0.468 133 A N 1.874 124.687 122.820 -0.012 0.000 1.940 133 A HA 0.202 4.522 4.320 0.000 0.000 0.219 133 A C 2.268 179.832 177.584 -0.034 0.000 1.176 133 A CA 2.060 54.080 52.037 -0.028 0.000 0.631 133 A CB -1.513 17.471 19.000 -0.027 0.000 0.814 133 A HN 1.591 nan 8.150 nan 0.000 0.446 134 A N -0.778 122.042 122.820 -0.001 0.000 1.930 134 A HA 0.055 4.376 4.320 0.000 0.000 0.217 134 A C 2.106 179.707 177.584 0.028 0.000 1.175 134 A CA 1.595 53.640 52.037 0.014 0.000 0.627 134 A CB -0.498 18.523 19.000 0.035 0.000 0.815 134 A HN 0.650 nan 8.150 nan 0.000 0.443 135 L N -0.035 121.237 121.223 0.082 0.000 2.027 135 L HA -0.065 4.275 4.340 0.000 0.000 0.206 135 L C 2.254 179.082 176.870 -0.069 0.000 1.074 135 L CA 2.530 57.431 54.840 0.101 0.000 0.745 135 L CB -0.554 41.667 42.059 0.270 0.000 0.898 135 L HN 0.416 nan 8.230 nan 0.000 0.433 136 K N -0.630 119.590 120.400 -0.300 0.000 2.063 136 K HA -0.191 4.129 4.320 0.000 0.000 0.208 136 K C 1.951 178.349 176.600 -0.336 0.000 1.048 136 K CA 1.424 57.257 56.287 -0.757 0.000 0.928 136 K CB -0.237 31.756 32.500 -0.845 0.000 0.713 136 K HN 0.472 nan 8.250 nan 0.000 0.442 137 A N 0.782 123.498 122.820 -0.173 0.000 1.930 137 A HA -0.066 4.254 4.320 0.000 0.000 0.217 137 A C 2.251 179.798 177.584 -0.063 0.000 1.175 137 A CA 1.705 53.683 52.037 -0.097 0.000 0.627 137 A CB -0.603 18.364 19.000 -0.055 0.000 0.815 137 A HN 0.476 nan 8.150 nan 0.000 0.443 138 A N 0.037 122.832 122.820 -0.042 0.000 1.873 138 A HA 0.015 4.335 4.320 0.000 0.000 0.215 138 A C 2.349 179.930 177.584 -0.005 0.000 1.186 138 A CA 2.142 54.176 52.037 -0.004 0.000 0.616 138 A CB -1.271 17.745 19.000 0.027 0.000 0.823 138 A HN 1.128 nan 8.150 nan 0.000 0.442 139 V N -1.509 118.394 119.914 -0.019 0.000 2.407 139 V HA -0.207 3.913 4.120 0.000 0.000 0.248 139 V C 1.738 177.824 176.094 -0.014 0.000 1.055 139 V CA 2.492 64.795 62.300 0.005 0.000 1.049 139 V CB -1.039 30.817 31.823 0.054 0.000 0.662 139 V HN 0.383 nan 8.190 nan 0.000 0.455 140 D N 0.565 120.930 120.400 -0.058 0.000 2.144 140 D HA -0.135 4.505 4.640 0.000 0.000 0.199 140 D C 2.109 178.396 176.300 -0.022 0.000 0.984 140 D CA 1.870 55.845 54.000 -0.042 0.000 0.834 140 D CB -0.281 40.477 40.800 -0.069 0.000 0.955 140 D HN 0.602 nan 8.370 nan 0.000 0.465 141 K N 0.617 121.003 120.400 -0.022 0.000 2.057 141 K HA -0.090 4.230 4.320 0.000 0.000 0.207 141 K C 1.987 178.584 176.600 -0.004 0.000 1.049 141 K CA 1.213 57.492 56.287 -0.012 0.000 0.931 141 K CB -0.012 32.481 32.500 -0.010 0.000 0.714 141 K HN 0.028 nan 8.250 nan 0.000 0.440 142 A N 0.647 123.470 122.820 0.004 0.000 1.902 142 A HA -0.108 4.212 4.320 0.000 0.000 0.217 142 A C 2.224 179.815 177.584 0.012 0.000 1.181 142 A CA 1.636 53.679 52.037 0.011 0.000 0.623 142 A CB -0.618 18.399 19.000 0.027 0.000 0.818 142 A HN 0.177 nan 8.150 nan 0.000 0.443 143 V N -0.170 119.752 119.914 0.014 0.000 2.358 143 V HA -0.215 3.905 4.120 0.000 0.000 0.246 143 V C 3.018 179.116 176.094 0.008 0.000 1.047 143 V CA 1.809 64.118 62.300 0.015 0.000 1.035 143 V CB -1.174 30.660 31.823 0.019 0.000 0.658 143 V HN 0.607 nan 8.190 nan 0.000 0.452 144 A N -0.359 122.462 122.820 0.002 0.000 1.972 144 A HA -0.166 4.154 4.320 0.000 0.000 0.219 144 A C 2.318 179.901 177.584 -0.002 0.000 1.169 144 A CA 2.001 54.037 52.037 -0.001 0.000 0.635 144 A CB -0.486 18.510 19.000 -0.006 0.000 0.810 144 A HN 0.522 nan 8.150 nan 0.000 0.446 145 S N -1.665 114.033 115.700 -0.003 0.000 2.603 145 S HA 0.347 4.817 4.470 0.000 0.000 0.220 145 S C 1.375 175.973 174.600 -0.002 0.000 0.967 145 S CA 0.846 59.042 58.200 -0.007 0.000 0.920 145 S CB 0.098 63.289 63.200 -0.014 0.000 0.773 145 S HN 1.567 nan 8.310 nan 0.000 0.529 146 G N 0.642 109.446 108.800 0.006 0.000 2.184 146 G HA2 -0.219 3.741 3.960 0.000 0.000 0.206 146 G HA3 -0.219 3.741 3.960 0.000 0.000 0.206 146 G C 0.053 174.966 174.900 0.022 0.000 0.995 146 G CA -0.199 44.910 45.100 0.015 0.000 0.651 146 G HN 0.381 nan 8.290 nan 0.000 0.511 147 V N 1.532 121.457 119.914 0.019 0.000 2.583 147 V HA 0.471 4.591 4.120 0.000 0.000 0.287 147 V C 1.146 177.263 176.094 0.038 0.000 1.051 147 V CA -0.607 61.709 62.300 0.027 0.000 1.010 147 V CB 1.749 33.587 31.823 0.024 0.000 0.988 147 V HN 0.231 nan 8.190 nan 0.000 0.478 148 V N 5.941 125.883 119.914 0.048 0.000 2.455 148 V HA 0.195 4.315 4.120 0.000 0.000 0.273 148 V C 0.114 176.242 176.094 0.056 0.000 1.045 148 V CA -0.099 62.233 62.300 0.053 0.000 0.976 148 V CB 1.296 33.157 31.823 0.062 0.000 0.993 148 V HN 0.625 nan 8.190 nan 0.000 0.475 149 V N 6.477 126.425 119.914 0.056 0.000 2.357 149 V HA 0.486 4.606 4.120 0.000 0.000 0.284 149 V C -0.155 175.977 176.094 0.064 0.000 1.018 149 V CA -0.468 61.870 62.300 0.063 0.000 0.841 149 V CB 1.760 33.623 31.823 0.066 0.000 0.991 149 V HN 0.599 nan 8.190 nan 0.000 0.437 150 V N 3.688 123.643 119.914 0.067 0.000 2.604 150 V HA 0.964 5.084 4.120 0.000 0.000 0.305 150 V C 0.147 176.280 176.094 0.066 0.000 1.043 150 V CA -0.398 61.941 62.300 0.064 0.000 0.888 150 V CB 1.787 33.650 31.823 0.065 0.000 0.995 150 V HN 1.026 nan 8.190 nan 0.000 0.429 151 A N 2.783 125.638 122.820 0.058 0.000 2.556 151 A HA 0.944 5.265 4.320 0.000 0.000 0.294 151 A C -0.190 177.423 177.584 0.047 0.000 1.091 151 A CA -0.292 51.778 52.037 0.056 0.000 0.704 151 A CB 1.572 20.602 19.000 0.050 0.000 1.300 151 A HN 1.536 nan 8.150 nan 0.000 0.406 152 A N 0.286 123.139 122.820 0.056 0.000 2.498 152 A HA 0.502 4.822 4.320 0.000 0.000 0.239 152 A C 1.359 178.952 177.584 0.016 0.000 1.068 152 A CA 0.459 52.529 52.037 0.055 0.000 0.766 152 A CB -0.088 18.958 19.000 0.076 0.000 1.003 152 A HN 2.183 nan 8.150 nan 0.000 0.497 153 A N 1.919 124.743 122.820 0.007 0.000 2.014 153 A HA 0.461 4.781 4.320 0.000 0.000 0.218 153 A C 1.473 179.032 177.584 -0.043 0.000 1.163 153 A CA 1.615 53.628 52.037 -0.041 0.000 0.652 153 A CB -0.854 18.112 19.000 -0.056 0.000 0.808 153 A HN 2.847 nan 8.150 nan 0.000 0.449 154 G N -1.536 107.268 108.800 0.006 0.000 2.497 154 G HA2 0.029 3.990 3.960 0.000 0.000 0.686 154 G HA3 0.029 3.990 3.960 0.000 0.000 0.686 154 G C -0.863 174.079 174.900 0.069 0.000 1.288 154 G CA -0.258 44.850 45.100 0.013 0.000 0.899 154 G HN 0.227 nan 8.290 nan 0.000 0.608 155 N N 0.530 119.273 118.700 0.070 0.000 2.535 155 N HA 0.227 4.967 4.740 0.000 0.000 0.294 155 N C 0.556 176.136 175.510 0.116 0.000 1.408 155 N CA -0.270 52.875 53.050 0.157 0.000 0.927 155 N CB 1.124 39.623 38.487 0.020 0.000 1.276 155 N HN 0.524 nan 8.380 nan 0.000 0.505 156 E N 0.046 120.288 120.200 0.069 0.000 2.474 156 E HA 0.178 4.528 4.350 0.000 0.000 0.195 156 E C 1.365 177.996 176.600 0.051 0.000 1.039 156 E CA -0.226 56.200 56.400 0.043 0.000 0.881 156 E CB 0.212 29.918 29.700 0.010 0.000 0.970 156 E HN 0.461 nan 8.360 nan 0.000 0.486 157 G N 1.699 110.540 108.800 0.068 0.000 2.564 157 G HA2 -0.324 3.636 3.960 0.000 0.000 0.273 157 G HA3 -0.324 3.636 3.960 0.000 0.000 0.273 157 G C 0.350 175.282 174.900 0.053 0.000 1.242 157 G CA 0.459 45.594 45.100 0.059 0.000 0.951 157 G HN 0.358 nan 8.290 nan 0.000 0.564 158 T N -3.279 111.326 114.554 0.086 0.000 2.944 158 T HA 0.689 5.039 4.350 0.000 0.000 0.284 158 T C 0.252 175.017 174.700 0.107 0.000 1.010 158 T CA 0.580 62.761 62.100 0.135 0.000 1.025 158 T CB 2.025 71.027 68.868 0.224 0.000 1.079 158 T HN 1.987 nan 8.240 nan 0.000 0.516 159 S N 0.639 116.415 115.700 0.126 0.000 2.605 159 S HA 0.540 5.010 4.470 0.000 0.000 0.142 159 S C 0.830 175.491 174.600 0.101 0.000 1.452 159 S CA 0.306 58.561 58.200 0.091 0.000 1.240 159 S CB -0.902 62.337 63.200 0.065 0.000 1.538 159 S HN 1.823 nan 8.310 nan 0.000 0.394 160 G N 2.868 111.729 108.800 0.101 0.000 2.596 160 G HA2 -0.301 3.659 3.960 0.000 0.000 0.304 160 G HA3 -0.301 3.659 3.960 0.000 0.000 0.304 160 G C 0.853 175.787 174.900 0.056 0.000 1.189 160 G CA 0.573 45.713 45.100 0.068 0.000 0.986 160 G HN 1.080 nan 8.290 nan 0.000 0.548 161 S N 0.906 116.609 115.700 0.006 0.000 2.556 161 S HA 0.469 4.939 4.470 0.000 0.000 0.216 161 S C 0.854 175.522 174.600 0.113 0.000 0.970 161 S CA 0.739 58.891 58.200 -0.081 0.000 0.912 161 S CB 0.255 63.383 63.200 -0.120 0.000 0.790 161 S HN 0.700 nan 8.310 nan 0.000 0.504 162 S N 1.950 117.749 115.700 0.165 0.000 2.584 162 S HA 0.303 4.773 4.470 0.000 0.000 0.273 162 S C 0.254 174.964 174.600 0.183 0.000 1.311 162 S CA -0.430 57.859 58.200 0.149 0.000 1.034 162 S CB 1.355 64.602 63.200 0.079 0.000 0.939 162 S HN 0.349 nan 8.310 nan 0.000 0.513 163 S N 1.360 117.105 115.700 0.075 0.000 2.562 163 S HA 0.191 4.661 4.470 0.000 0.000 0.281 163 S C 1.000 175.545 174.600 -0.091 0.000 1.333 163 S CA -0.078 58.067 58.200 -0.091 0.000 1.052 163 S CB 0.182 63.312 63.200 -0.117 0.000 0.884 163 S HN 0.864 nan 8.310 nan 0.000 0.506 164 T N 1.342 115.806 114.554 -0.149 0.000 3.200 164 T HA 0.280 4.630 4.350 0.000 0.000 0.284 164 T C -0.008 174.609 174.700 -0.138 0.000 1.009 164 T CA -0.384 61.654 62.100 -0.103 0.000 0.907 164 T CB -0.273 68.559 68.868 -0.058 0.000 1.120 164 T HN 0.333 nan 8.240 nan 0.000 0.534 165 V N 2.333 122.125 119.914 -0.204 0.000 2.585 165 V HA 0.554 4.674 4.120 0.000 0.000 0.296 165 V C 1.385 177.308 176.094 -0.284 0.000 1.035 165 V CA -0.098 62.065 62.300 -0.227 0.000 1.084 165 V CB 0.549 32.215 31.823 -0.262 0.000 0.953 165 V HN 0.639 nan 8.190 nan 0.000 0.483 166 G N 3.319 111.984 108.800 -0.225 0.000 2.557 166 G HA2 0.472 4.432 3.960 0.000 0.000 0.292 166 G HA3 0.472 4.432 3.960 0.000 0.000 0.292 166 G C -1.201 173.479 174.900 -0.367 0.000 1.237 166 G CA -0.462 44.505 45.100 -0.223 0.000 0.978 166 G HN 0.530 nan 8.290 nan 0.000 0.498 167 Y N -0.121 120.087 120.300 -0.153 0.000 2.334 167 Y HA 0.338 4.888 4.550 0.000 0.000 0.328 167 Y C -1.084 174.746 175.900 -0.117 0.000 1.130 167 Y CA -1.898 56.064 58.100 -0.230 0.000 1.163 167 Y CB 2.418 40.737 38.460 -0.234 0.000 1.207 167 Y HN 0.320 nan 8.280 nan 0.000 0.471 168 P HA 0.034 nan 4.420 nan 0.000 0.255 168 P C 1.282 178.594 177.300 0.020 0.000 1.248 168 P CA 0.752 63.947 63.100 0.158 0.000 0.807 168 P CB 0.273 32.141 31.700 0.279 0.000 1.150 169 G N 1.735 110.496 108.800 -0.066 0.000 2.505 169 G HA2 -0.308 3.653 3.960 0.000 0.000 0.220 169 G HA3 -0.308 3.653 3.960 0.000 0.000 0.220 169 G C 1.658 176.455 174.900 -0.173 0.000 1.145 169 G CA 0.789 45.836 45.100 -0.090 0.000 0.761 169 G HN 0.310 nan 8.290 nan 0.000 0.571 170 K N -0.769 119.381 120.400 -0.417 0.000 2.362 170 K HA -0.012 4.308 4.320 0.000 0.000 0.200 170 K C -0.064 176.364 176.600 -0.288 0.000 1.046 170 K CA -0.156 55.825 56.287 -0.510 0.000 0.952 170 K CB -0.132 31.737 32.500 -1.052 0.000 0.753 170 K HN 0.318 nan 8.250 nan 0.000 0.466 171 Y N 1.066 121.359 120.300 -0.012 0.000 2.442 171 Y HA 0.063 4.613 4.550 0.000 0.000 0.330 171 Y C -1.593 174.322 175.900 0.024 0.000 1.129 171 Y CA -2.462 55.677 58.100 0.065 0.000 1.365 171 Y CB 0.438 38.965 38.460 0.112 0.000 1.233 171 Y HN 0.056 nan 8.280 nan 0.000 0.529 172 P HA -0.194 nan 4.420 nan 0.000 0.218 172 P C 1.354 178.709 177.300 0.092 0.000 1.146 172 P CA 2.112 65.275 63.100 0.104 0.000 0.813 172 P CB 0.163 31.915 31.700 0.086 0.000 0.778 173 S N -2.190 113.576 115.700 0.111 0.000 2.515 173 S HA 0.013 4.483 4.470 0.000 0.000 0.231 173 S C 0.775 175.422 174.600 0.079 0.000 0.987 173 S CA 0.196 58.441 58.200 0.074 0.000 0.936 173 S CB -0.858 62.371 63.200 0.048 0.000 0.766 173 S HN -0.114 nan 8.310 nan 0.000 0.528 174 V N 2.112 122.090 119.914 0.107 0.000 2.483 174 V HA 0.428 4.549 4.120 0.000 0.000 0.295 174 V C -0.060 176.069 176.094 0.058 0.000 1.035 174 V CA -0.974 61.382 62.300 0.092 0.000 0.896 174 V CB 1.529 33.431 31.823 0.131 0.000 0.986 174 V HN 0.379 nan 8.190 nan 0.000 0.447 175 I N 4.299 124.898 120.570 0.048 0.000 2.363 175 I HA 0.372 4.542 4.170 0.000 0.000 0.292 175 I C 0.753 176.885 176.117 0.025 0.000 1.075 175 I CA 0.258 61.578 61.300 0.033 0.000 1.333 175 I CB 0.880 38.903 38.000 0.037 0.000 1.415 175 I HN 0.708 nan 8.210 nan 0.000 0.502 176 A N 7.183 130.005 122.820 0.003 0.000 2.289 176 A HA 0.634 4.954 4.320 0.000 0.000 0.298 176 A C -0.351 177.229 177.584 -0.007 0.000 1.208 176 A CA -0.403 51.625 52.037 -0.015 0.000 0.845 176 A CB 0.604 19.567 19.000 -0.061 0.000 1.125 176 A HN 0.477 nan 8.150 nan 0.000 0.517 177 V N 3.107 123.026 119.914 0.009 0.000 2.384 177 V HA 0.618 4.739 4.120 0.000 0.000 0.287 177 V C 0.955 177.061 176.094 0.021 0.000 1.020 177 V CA -0.089 62.226 62.300 0.024 0.000 0.850 177 V CB 1.277 33.133 31.823 0.053 0.000 0.987 177 V HN 1.107 nan 8.190 nan 0.000 0.436 178 G N 2.912 111.714 108.800 0.002 0.000 2.522 178 G HA2 0.713 4.673 3.960 0.000 0.000 0.304 178 G HA3 0.713 4.673 3.960 0.000 0.000 0.304 178 G C -0.502 174.403 174.900 0.009 0.000 1.210 178 G CA -0.280 44.813 45.100 -0.012 0.000 0.960 178 G HN 1.073 nan 8.290 nan 0.000 0.497 179 A N -0.599 122.213 122.820 -0.013 0.000 2.318 179 A HA 0.715 5.035 4.320 0.000 0.000 0.324 179 A C -0.022 177.522 177.584 -0.065 0.000 1.170 179 A CA -0.453 51.587 52.037 0.004 0.000 0.810 179 A CB 1.250 20.308 19.000 0.096 0.000 1.198 179 A HN 1.780 nan 8.150 nan 0.000 0.484 180 V N 0.229 120.143 119.914 -0.000 0.000 3.019 180 V HA 0.833 4.954 4.120 0.000 0.000 0.317 180 V C -0.270 175.868 176.094 0.073 0.000 1.094 180 V CA -0.726 61.590 62.300 0.027 0.000 1.000 180 V CB 1.667 33.549 31.823 0.099 0.000 1.060 180 V HN 0.933 nan 8.190 nan 0.000 0.443 181 D N 0.755 121.198 120.400 0.072 0.000 2.539 181 D HA 0.291 4.931 4.640 0.000 0.000 0.276 181 D C 1.320 177.684 176.300 0.106 0.000 1.206 181 D CA 0.138 54.200 54.000 0.104 0.000 1.081 181 D CB 0.586 41.404 40.800 0.030 0.000 1.142 181 D HN 0.749 nan 8.370 nan 0.000 0.595 182 S N -1.497 114.164 115.700 -0.065 0.000 2.507 182 S HA -0.131 4.339 4.470 0.000 0.000 0.235 182 S C 1.485 176.056 174.600 -0.049 0.000 0.988 182 S CA 0.775 58.885 58.200 -0.151 0.000 0.944 182 S CB -0.887 61.939 63.200 -0.624 0.000 0.762 182 S HN 0.553 nan 8.310 nan 0.000 0.526 183 S N 1.082 116.764 115.700 -0.030 0.000 2.577 183 S HA 0.236 4.706 4.470 0.000 0.000 0.219 183 S C 0.419 175.030 174.600 0.018 0.000 0.962 183 S CA -0.185 58.008 58.200 -0.011 0.000 0.921 183 S CB -0.552 62.636 63.200 -0.020 0.000 0.789 183 S HN 0.384 nan 8.310 nan 0.000 0.497 184 N N 0.918 119.648 118.700 0.049 0.000 2.800 184 N HA -0.122 4.618 4.740 0.000 0.000 0.250 184 N C -0.911 174.680 175.510 0.135 0.000 1.078 184 N CA 0.964 54.060 53.050 0.077 0.000 0.804 184 N CB -1.257 37.250 38.487 0.035 0.000 1.135 184 N HN 0.566 nan 8.380 nan 0.000 0.565 185 Q N 0.632 120.500 119.800 0.114 0.000 2.261 185 Q HA 0.185 4.525 4.340 0.000 0.000 0.252 185 Q C 0.743 176.816 176.000 0.122 0.000 0.915 185 Q CA -0.332 55.568 55.803 0.160 0.000 0.915 185 Q CB 1.409 30.184 28.738 0.062 0.000 1.204 185 Q HN 0.259 nan 8.270 nan 0.000 0.421 186 R N 1.132 121.691 120.500 0.097 0.000 2.538 186 R HA 0.160 4.500 4.340 0.000 0.000 0.282 186 R C -0.471 175.694 176.300 -0.226 0.000 1.009 186 R CA 0.012 55.982 56.100 -0.217 0.000 1.063 186 R CB 0.397 30.348 30.300 -0.581 0.000 0.945 186 R HN 0.659 nan 8.270 nan 0.000 0.414 187 A N 3.345 125.957 122.820 -0.347 0.000 2.511 187 A HA 0.044 4.364 4.320 0.000 0.000 0.242 187 A C 1.450 178.689 177.584 -0.575 0.000 1.069 187 A CA 0.380 52.075 52.037 -0.570 0.000 0.763 187 A CB 0.409 18.726 19.000 -1.138 0.000 1.001 187 A HN 1.029 nan 8.150 nan 0.000 0.498 188 S N 1.932 117.402 115.700 -0.384 0.000 2.402 188 S HA -0.248 4.223 4.470 0.000 0.000 0.233 188 S C 1.314 175.824 174.600 -0.150 0.000 1.030 188 S CA 1.956 60.040 58.200 -0.194 0.000 1.003 188 S CB -0.839 62.325 63.200 -0.059 0.000 0.813 188 S HN 1.229 nan 8.310 nan 0.000 0.477 189 F N 1.942 121.888 119.950 -0.007 0.000 2.710 189 F HA 0.459 4.986 4.527 0.000 0.000 0.298 189 F C 1.007 176.796 175.800 -0.020 0.000 1.137 189 F CA -0.418 57.576 58.000 -0.009 0.000 1.444 189 F CB -1.089 37.907 39.000 -0.007 0.000 1.111 189 F HN 0.143 nan 8.300 nan 0.000 0.580 190 S N 1.253 116.803 115.700 -0.250 0.000 2.516 190 S HA 0.204 4.675 4.470 0.000 0.000 0.282 190 S C 0.535 175.109 174.600 -0.043 0.000 1.286 190 S CA -0.497 57.653 58.200 -0.085 0.000 1.066 190 S CB 0.033 63.084 63.200 -0.248 0.000 0.884 190 S HN 0.367 nan 8.310 nan 0.000 0.491 191 S N 2.536 118.229 115.700 -0.012 0.000 2.569 191 S HA 0.347 4.817 4.470 0.000 0.000 0.274 191 S C 0.051 174.546 174.600 -0.175 0.000 1.353 191 S CA -0.160 57.994 58.200 -0.077 0.000 1.023 191 S CB 0.613 63.765 63.200 -0.080 0.000 0.876 191 S HN 0.922 nan 8.310 nan 0.000 0.540 192 V N -1.445 118.305 119.914 -0.274 0.000 3.130 192 V HA 1.090 5.211 4.120 0.000 0.000 0.310 192 V C 0.011 175.627 176.094 -0.797 0.000 1.158 192 V CA -0.083 61.888 62.300 -0.549 0.000 1.029 192 V CB 1.312 32.784 31.823 -0.585 0.000 1.057 192 V HN 1.317 nan 8.190 nan 0.000 0.436 193 G N 1.620 109.664 108.800 -1.259 0.000 2.347 193 G HA2 0.322 4.282 3.960 0.000 0.000 0.321 193 G HA3 0.322 4.282 3.960 0.000 0.000 0.321 193 G C -2.826 171.740 174.900 -0.557 0.000 1.412 193 G CA 0.061 44.542 45.100 -1.031 0.000 0.990 193 G HN 0.648 nan 8.290 nan 0.000 0.637 194 P HA 0.033 nan 4.420 nan 0.000 0.226 194 P C 0.979 178.216 177.300 -0.106 0.000 1.153 194 P CA 1.193 64.238 63.100 -0.092 0.000 0.777 194 P CB 0.211 31.913 31.700 0.002 0.000 0.794 195 E N -0.686 119.424 120.200 -0.149 0.000 2.481 195 E HA 0.020 4.370 4.350 0.000 0.000 0.195 195 E C 0.630 177.153 176.600 -0.128 0.000 1.047 195 E CA -0.135 56.189 56.400 -0.127 0.000 0.867 195 E CB -0.615 28.988 29.700 -0.161 0.000 0.858 195 E HN 0.141 nan 8.360 nan 0.000 0.513 196 L N 1.284 122.409 121.223 -0.164 0.000 2.477 196 L HA 0.039 4.379 4.340 0.000 0.000 0.272 196 L C 0.610 177.438 176.870 -0.069 0.000 1.157 196 L CA 0.513 55.273 54.840 -0.134 0.000 0.889 196 L CB 0.782 42.726 42.059 -0.191 0.000 1.158 196 L HN -0.139 nan 8.230 nan 0.000 0.473 197 D N 3.181 123.559 120.400 -0.036 0.000 2.468 197 D HA 0.104 4.744 4.640 0.000 0.000 0.243 197 D C 0.087 176.398 176.300 0.019 0.000 0.994 197 D CA 1.375 55.372 54.000 -0.004 0.000 0.932 197 D CB 0.527 41.329 40.800 0.003 0.000 1.078 197 D HN 0.355 nan 8.370 nan 0.000 0.473 198 V N -2.211 117.717 119.914 0.023 0.000 3.160 198 V HA 0.660 4.780 4.120 0.000 0.000 0.310 198 V C -0.665 175.453 176.094 0.041 0.000 1.181 198 V CA -1.043 61.284 62.300 0.044 0.000 1.047 198 V CB 2.150 34.002 31.823 0.048 0.000 1.068 198 V HN -0.081 nan 8.190 nan 0.000 0.441 199 M N 1.511 121.146 119.600 0.058 0.000 2.664 199 M HA 0.957 5.437 4.480 0.000 0.000 0.314 199 M C -0.144 176.175 176.300 0.032 0.000 1.200 199 M CA -0.390 54.941 55.300 0.050 0.000 0.916 199 M CB 1.671 34.328 32.600 0.095 0.000 1.717 199 M HN 1.322 nan 8.290 nan 0.000 0.470 200 A N 1.848 124.671 122.820 0.005 0.000 2.602 200 A HA 0.904 5.224 4.320 0.000 0.000 0.290 200 A C -2.884 174.615 177.584 -0.140 0.000 1.114 200 A CA -1.444 50.545 52.037 -0.079 0.000 0.683 200 A CB 1.247 20.209 19.000 -0.063 0.000 1.281 200 A HN 0.507 nan 8.150 nan 0.000 0.416 201 P HA 0.310 nan 4.420 nan 0.000 0.267 201 P C 0.572 177.811 177.300 -0.102 0.000 1.205 201 P CA 0.856 63.807 63.100 -0.248 0.000 0.765 201 P CB 0.789 32.176 31.700 -0.522 0.000 0.828 202 G N 1.845 110.707 108.800 0.104 0.000 4.385 202 G HA2 0.273 4.233 3.960 0.000 0.000 0.283 202 G HA3 0.273 4.233 3.960 0.000 0.000 0.283 202 G C -0.682 174.409 174.900 0.318 0.000 1.020 202 G CA 0.048 45.280 45.100 0.221 0.000 0.790 202 G HN 0.385 nan 8.290 nan 0.000 0.420 203 V N 0.882 120.981 119.914 0.308 0.000 2.487 203 V HA 0.519 4.640 4.120 0.000 0.000 0.298 203 V C 0.541 176.848 176.094 0.355 0.000 1.028 203 V CA -0.437 62.054 62.300 0.319 0.000 0.860 203 V CB 1.298 33.261 31.823 0.234 0.000 0.991 203 V HN 0.390 nan 8.190 nan 0.000 0.427 204 S N 4.270 120.147 115.700 0.294 0.000 3.628 204 S HA -0.123 4.347 4.470 0.000 0.000 0.373 204 S C -0.076 174.740 174.600 0.360 0.000 0.968 204 S CA 0.126 58.501 58.200 0.292 0.000 1.215 204 S CB -1.029 62.315 63.200 0.240 0.000 0.912 204 S HN 0.514 nan 8.310 nan 0.000 0.495 205 I N 2.025 122.786 120.570 0.318 0.000 2.301 205 I HA 0.222 4.392 4.170 0.000 0.000 0.292 205 I C 0.891 177.181 176.117 0.288 0.000 1.046 205 I CA -0.246 61.215 61.300 0.268 0.000 1.282 205 I CB 0.646 38.824 38.000 0.297 0.000 1.409 205 I HN 0.305 nan 8.210 nan 0.000 0.484 206 Q N 4.028 123.932 119.800 0.173 0.000 2.313 206 Q HA 0.376 4.716 4.340 0.000 0.000 0.266 206 Q C 0.011 175.965 176.000 -0.075 0.000 0.989 206 Q CA 0.200 56.070 55.803 0.111 0.000 0.890 206 Q CB 2.025 30.813 28.738 0.083 0.000 1.200 206 Q HN 0.721 nan 8.270 nan 0.000 0.396 207 S N 0.396 115.957 115.700 -0.232 0.000 2.727 207 S HA 0.440 4.911 4.470 0.000 0.000 0.278 207 S C -1.099 173.318 174.600 -0.305 0.000 1.186 207 S CA -0.523 57.383 58.200 -0.490 0.000 0.836 207 S CB 0.998 63.480 63.200 -1.196 0.000 1.186 207 S HN 0.630 nan 8.310 nan 0.000 0.499 208 T N 1.376 115.705 114.554 -0.375 0.000 2.919 208 T HA 0.614 4.964 4.350 0.000 0.000 0.302 208 T C -0.174 174.309 174.700 -0.363 0.000 1.031 208 T CA -0.296 61.504 62.100 -0.501 0.000 1.127 208 T CB -0.091 68.291 68.868 -0.810 0.000 0.952 208 T HN 0.467 nan 8.240 nan 0.000 0.540 209 L N 2.740 123.815 121.223 -0.246 0.000 2.350 209 L HA 0.528 4.868 4.340 0.000 0.000 0.260 209 L C -2.493 174.380 176.870 0.005 0.000 1.015 209 L CA -3.118 51.660 54.840 -0.102 0.000 0.821 209 L CB 2.629 44.643 42.059 -0.075 0.000 1.370 209 L HN 0.409 nan 8.230 nan 0.000 0.416 210 P HA 0.094 nan 4.420 nan 0.000 0.268 210 P C 0.317 177.609 177.300 -0.013 0.000 1.208 210 P CA 0.487 63.607 63.100 0.034 0.000 0.777 210 P CB 0.526 32.245 31.700 0.032 0.000 0.875 211 G N 2.154 110.927 108.800 -0.046 0.000 2.225 211 G HA2 -0.302 3.658 3.960 0.000 0.000 0.264 211 G HA3 -0.302 3.658 3.960 0.000 0.000 0.264 211 G C 0.401 175.193 174.900 -0.180 0.000 1.060 211 G CA 0.176 45.221 45.100 -0.091 0.000 0.833 211 G HN 0.779 nan 8.290 nan 0.000 0.498 212 N N -1.586 116.892 118.700 -0.369 0.000 2.727 212 N HA -0.178 4.563 4.740 0.000 0.000 0.251 212 N C 0.390 175.646 175.510 -0.423 0.000 1.040 212 N CA 1.923 54.575 53.050 -0.664 0.000 0.712 212 N CB -0.380 37.853 38.487 -0.424 0.000 0.912 212 N HN 0.780 nan 8.380 nan 0.000 0.545 213 K N 0.379 120.576 120.400 -0.339 0.000 2.346 213 K HA 0.605 4.925 4.320 0.000 0.000 0.238 213 K C -0.617 175.685 176.600 -0.497 0.000 1.039 213 K CA -0.356 55.787 56.287 -0.240 0.000 0.861 213 K CB 0.913 33.371 32.500 -0.071 0.000 1.278 213 K HN 0.168 nan 8.250 nan 0.000 0.460 214 Y N -1.639 118.705 120.300 0.074 0.000 2.562 214 Y HA 0.632 5.183 4.550 0.000 0.000 0.345 214 Y C 0.333 176.249 175.900 0.027 0.000 1.045 214 Y CA -0.845 57.272 58.100 0.028 0.000 1.028 214 Y CB 2.911 41.384 38.460 0.021 0.000 1.297 214 Y HN 0.730 nan 8.280 nan 0.000 0.463 215 G N -0.052 108.845 108.800 0.163 0.000 2.523 215 G HA2 0.576 4.536 3.960 0.000 0.000 0.291 215 G HA3 0.576 4.536 3.960 0.000 0.000 0.291 215 G C -2.057 172.967 174.900 0.207 0.000 1.450 215 G CA -0.551 44.646 45.100 0.161 0.000 0.790 215 G HN 0.766 nan 8.290 nan 0.000 0.496 216 A N 0.327 123.297 122.820 0.249 0.000 2.252 216 A HA 0.741 5.062 4.320 0.000 0.000 0.309 216 A C -1.108 176.709 177.584 0.389 0.000 1.285 216 A CA -0.353 51.862 52.037 0.298 0.000 0.900 216 A CB 0.220 19.359 19.000 0.231 0.000 1.157 216 A HN 0.558 nan 8.150 nan 0.000 0.536 217 Y N 1.222 121.531 120.300 0.015 0.000 2.567 217 Y HA 0.486 5.036 4.550 0.000 0.000 0.333 217 Y C 0.347 176.227 175.900 -0.033 0.000 1.106 217 Y CA -1.961 56.031 58.100 -0.180 0.000 1.157 217 Y CB 1.814 39.873 38.460 -0.667 0.000 1.277 217 Y HN 0.660 nan 8.280 nan 0.000 0.490 218 N N 0.079 118.819 118.700 0.067 0.000 2.238 218 N HA 0.691 5.431 4.740 0.000 0.000 0.302 218 N C -0.664 174.798 175.510 -0.079 0.000 1.072 218 N CA -0.443 52.652 53.050 0.075 0.000 0.792 218 N CB 2.557 41.065 38.487 0.035 0.000 1.425 218 N HN 0.830 nan 8.380 nan 0.000 0.478 219 G N -0.819 108.017 108.800 0.059 0.000 2.345 219 G HA2 -0.044 3.916 3.960 0.000 0.000 0.310 219 G HA3 -0.044 3.916 3.960 0.000 0.000 0.310 219 G C 0.500 175.551 174.900 0.253 0.000 1.476 219 G CA -0.083 44.977 45.100 -0.067 0.000 0.978 219 G HN 0.428 nan 8.290 nan 0.000 0.656 220 T N -1.774 112.942 114.554 0.269 0.000 2.962 220 T HA -0.029 4.321 4.350 0.000 0.000 0.270 220 T C 2.350 177.145 174.700 0.159 0.000 1.088 220 T CA 2.291 64.518 62.100 0.212 0.000 1.127 220 T CB -0.138 68.829 68.868 0.164 0.000 0.883 220 T HN 0.574 nan 8.240 nan 0.000 0.493 221 S N 1.184 116.975 115.700 0.151 0.000 2.419 221 S HA -0.029 4.441 4.470 0.000 0.000 0.235 221 S C 1.776 176.457 174.600 0.136 0.000 1.019 221 S CA 1.404 59.707 58.200 0.172 0.000 0.982 221 S CB -0.416 62.959 63.200 0.291 0.000 0.789 221 S HN 0.393 nan 8.310 nan 0.000 0.490 222 M N 0.458 120.158 119.600 0.167 0.000 2.388 222 M HA 0.261 4.741 4.480 0.000 0.000 0.265 222 M C 2.095 178.570 176.300 0.292 0.000 1.088 222 M CA 0.697 56.126 55.300 0.214 0.000 1.134 222 M CB -0.680 32.073 32.600 0.255 0.000 1.384 222 M HN 0.276 nan 8.290 nan 0.000 0.447 223 A N -1.142 121.824 122.820 0.243 0.000 1.872 223 A HA -0.110 4.210 4.320 0.000 0.000 0.214 223 A C 2.338 180.055 177.584 0.221 0.000 1.187 223 A CA 1.874 54.045 52.037 0.222 0.000 0.614 223 A CB -1.171 17.905 19.000 0.126 0.000 0.826 223 A HN 0.409 nan 8.150 nan 0.000 0.442 224 S N 0.124 115.917 115.700 0.155 0.000 2.368 224 S HA -0.129 4.341 4.470 0.000 0.000 0.226 224 S C -0.120 174.546 174.600 0.110 0.000 1.044 224 S CA 1.962 60.233 58.200 0.117 0.000 1.062 224 S CB -0.839 62.421 63.200 0.100 0.000 0.931 224 S HN 0.510 nan 8.310 nan 0.000 0.440 225 P HA -0.030 nan 4.420 nan 0.000 0.226 225 P C 0.466 177.759 177.300 -0.011 0.000 1.153 225 P CA 1.176 64.286 63.100 0.016 0.000 0.777 225 P CB -0.301 31.372 31.700 -0.044 0.000 0.794 226 H N -0.447 118.633 119.070 0.016 0.000 2.387 226 H HA -0.064 4.492 4.556 0.000 0.000 0.299 226 H C 1.971 177.310 175.328 0.018 0.000 1.090 226 H CA 1.331 57.383 56.048 0.007 0.000 1.332 226 H CB -0.767 28.992 29.762 -0.004 0.000 1.386 226 H HN -0.080 nan 8.280 nan 0.000 0.516 227 V N 0.237 120.244 119.914 0.155 0.000 2.488 227 V HA -0.145 3.975 4.120 0.000 0.000 0.246 227 V C 2.505 178.646 176.094 0.078 0.000 1.046 227 V CA 1.341 63.701 62.300 0.100 0.000 1.053 227 V CB -0.809 31.065 31.823 0.086 0.000 0.679 227 V HN 0.550 nan 8.190 nan 0.000 0.458 228 A N 0.868 123.731 122.820 0.071 0.000 1.902 228 A HA -0.072 4.248 4.320 0.000 0.000 0.217 228 A C 2.417 180.034 177.584 0.056 0.000 1.181 228 A CA 1.912 53.987 52.037 0.062 0.000 0.623 228 A CB -1.237 17.799 19.000 0.059 0.000 0.818 228 A HN 0.507 nan 8.150 nan 0.000 0.443 229 G N -0.518 108.307 108.800 0.040 0.000 2.422 229 G HA2 -0.001 3.959 3.960 0.000 0.000 0.218 229 G HA3 -0.001 3.959 3.960 0.000 0.000 0.218 229 G C 1.713 176.647 174.900 0.056 0.000 1.146 229 G CA 1.439 46.562 45.100 0.037 0.000 0.769 229 G HN 0.796 nan 8.290 nan 0.000 0.547 230 A N 1.169 124.026 122.820 0.062 0.000 1.933 230 A HA 0.284 4.604 4.320 0.000 0.000 0.218 230 A C 2.818 180.440 177.584 0.063 0.000 1.175 230 A CA 2.154 54.227 52.037 0.060 0.000 0.628 230 A CB -0.756 18.280 19.000 0.060 0.000 0.814 230 A HN 0.769 nan 8.150 nan 0.000 0.444 231 A N -0.056 122.805 122.820 0.068 0.000 1.908 231 A HA 0.122 4.442 4.320 0.000 0.000 0.218 231 A C 2.495 180.123 177.584 0.073 0.000 1.181 231 A CA 2.165 54.249 52.037 0.077 0.000 0.627 231 A CB -0.992 18.053 19.000 0.075 0.000 0.818 231 A HN 1.067 nan 8.150 nan 0.000 0.445 232 A N -0.372 122.488 122.820 0.067 0.000 1.930 232 A HA 0.006 4.326 4.320 0.000 0.000 0.217 232 A C 2.160 179.776 177.584 0.054 0.000 1.175 232 A CA 1.384 53.458 52.037 0.062 0.000 0.627 232 A CB -0.554 18.485 19.000 0.065 0.000 0.815 232 A HN 0.476 nan 8.150 nan 0.000 0.443 233 L N -0.662 120.597 121.223 0.060 0.000 2.017 233 L HA -0.197 4.143 4.340 0.000 0.000 0.208 233 L C 2.491 179.356 176.870 -0.008 0.000 1.073 233 L CA 1.391 56.265 54.840 0.057 0.000 0.745 233 L CB -0.566 41.536 42.059 0.073 0.000 0.894 233 L HN 0.374 nan 8.230 nan 0.000 0.432 234 I N -0.294 120.282 120.570 0.011 0.000 2.179 234 I HA -0.328 3.842 4.170 0.000 0.000 0.242 234 I C 2.419 178.493 176.117 -0.070 0.000 1.088 234 I CA 1.420 62.718 61.300 -0.002 0.000 1.357 234 I CB -0.220 37.855 38.000 0.124 0.000 1.051 234 I HN 0.208 nan 8.210 nan 0.000 0.409 235 L N 0.263 121.485 121.223 -0.002 0.000 2.141 235 L HA -0.175 4.165 4.340 0.000 0.000 0.209 235 L C 2.749 179.565 176.870 -0.090 0.000 1.094 235 L CA 1.484 56.317 54.840 -0.012 0.000 0.763 235 L CB -0.555 41.532 42.059 0.047 0.000 0.908 235 L HN 0.377 nan 8.230 nan 0.000 0.437 236 S N -0.531 115.119 115.700 -0.083 0.000 2.428 236 S HA -0.223 4.248 4.470 0.000 0.000 0.230 236 S C 1.983 176.406 174.600 -0.295 0.000 1.014 236 S CA 1.028 59.185 58.200 -0.072 0.000 0.957 236 S CB -0.162 63.075 63.200 0.062 0.000 0.784 236 S HN 0.389 nan 8.310 nan 0.000 0.499 237 K N 0.429 120.437 120.400 -0.653 0.000 2.186 237 K HA 0.024 4.345 4.320 0.000 0.000 0.202 237 K C 0.083 175.975 176.600 -1.181 0.000 1.052 237 K CA 0.640 56.098 56.287 -1.381 0.000 0.965 237 K CB 0.106 31.757 32.500 -1.415 0.000 0.746 237 K HN 0.479 nan 8.250 nan 0.000 0.457 238 H N 0.091 118.753 119.070 -0.680 0.000 2.380 238 H HA 0.187 4.743 4.556 0.000 0.000 0.231 238 H C -2.308 172.775 175.328 -0.408 0.000 1.415 238 H CA -1.809 53.764 56.048 -0.791 0.000 1.433 238 H CB 1.606 30.239 29.762 -1.882 0.000 1.544 238 H HN 0.136 nan 8.280 nan 0.000 0.503 239 P HA -0.115 nan 4.420 nan 0.000 0.225 239 P C 1.011 178.337 177.300 0.042 0.000 1.148 239 P CA 1.000 64.077 63.100 -0.038 0.000 0.779 239 P CB 0.273 31.953 31.700 -0.033 0.000 0.780 240 N N -2.578 116.167 118.700 0.075 0.000 2.273 240 N HA -0.016 4.724 4.740 0.000 0.000 0.231 240 N C -0.620 175.077 175.510 0.311 0.000 1.134 240 N CA -0.565 52.575 53.050 0.151 0.000 0.856 240 N CB -0.640 37.914 38.487 0.113 0.000 1.068 240 N HN -0.044 nan 8.380 nan 0.000 0.510 241 W N 2.324 123.655 121.300 0.052 0.000 2.238 241 W HA 0.324 4.985 4.660 0.000 0.000 0.321 241 W C 0.913 177.444 176.519 0.019 0.000 1.293 241 W CA -0.978 56.383 57.345 0.028 0.000 1.204 241 W CB 0.479 29.952 29.460 0.022 0.000 1.167 241 W HN -0.013 nan 8.180 nan 0.000 0.553 242 T N 0.270 114.929 114.554 0.174 0.000 2.813 242 T HA -0.001 4.349 4.350 0.000 0.000 0.297 242 T C 1.366 176.116 174.700 0.085 0.000 1.036 242 T CA -0.230 61.925 62.100 0.091 0.000 1.044 242 T CB 0.745 69.629 68.868 0.026 0.000 0.993 242 T HN 0.463 nan 8.240 nan 0.000 0.535 243 N N 1.121 119.858 118.700 0.061 0.000 2.149 243 N HA -0.160 4.580 4.740 0.000 0.000 0.188 243 N C 1.505 177.027 175.510 0.020 0.000 1.019 243 N CA 1.968 55.048 53.050 0.051 0.000 0.857 243 N CB -1.751 36.761 38.487 0.041 0.000 0.997 243 N HN 0.698 nan 8.380 nan 0.000 0.426 244 T N 0.499 115.051 114.554 -0.003 0.000 2.684 244 T HA -0.222 4.128 4.350 0.000 0.000 0.267 244 T C 1.817 176.472 174.700 -0.075 0.000 1.036 244 T CA 1.909 63.990 62.100 -0.033 0.000 1.148 244 T CB -0.327 68.517 68.868 -0.040 0.000 0.863 244 T HN 0.353 nan 8.240 nan 0.000 0.436 245 Q N 0.929 120.658 119.800 -0.118 0.000 2.119 245 Q HA -0.032 4.308 4.340 0.000 0.000 0.201 245 Q C 2.186 178.068 176.000 -0.197 0.000 0.972 245 Q CA 1.287 56.926 55.803 -0.273 0.000 0.847 245 Q CB -0.710 27.726 28.738 -0.504 0.000 0.903 245 Q HN 0.378 nan 8.270 nan 0.000 0.433 246 V N 0.803 120.723 119.914 0.009 0.000 2.295 246 V HA -0.255 3.866 4.120 0.000 0.000 0.246 246 V C 2.525 178.629 176.094 0.016 0.000 1.049 246 V CA 2.201 64.567 62.300 0.110 0.000 1.024 246 V CB -0.690 31.228 31.823 0.159 0.000 0.648 246 V HN 0.432 nan 8.190 nan 0.000 0.447 247 R N 0.918 121.416 120.500 -0.004 0.000 2.073 247 R HA -0.186 4.154 4.340 0.000 0.000 0.234 247 R C 2.603 178.870 176.300 -0.054 0.000 1.134 247 R CA 2.105 58.197 56.100 -0.014 0.000 0.952 247 R CB -0.434 29.864 30.300 -0.004 0.000 0.850 247 R HN 0.668 nan 8.270 nan 0.000 0.433 248 S N 0.027 115.673 115.700 -0.090 0.000 2.382 248 S HA -0.179 4.291 4.470 0.000 0.000 0.228 248 S C 2.115 176.584 174.600 -0.217 0.000 1.027 248 S CA 1.340 59.468 58.200 -0.120 0.000 0.991 248 S CB -0.507 62.620 63.200 -0.121 0.000 0.823 248 S HN 0.558 nan 8.310 nan 0.000 0.469 249 S N 2.430 117.945 115.700 -0.309 0.000 2.382 249 S HA 0.010 4.481 4.470 0.000 0.000 0.228 249 S C 1.905 176.293 174.600 -0.354 0.000 1.027 249 S CA 1.117 58.962 58.200 -0.593 0.000 0.991 249 S CB -0.906 62.062 63.200 -0.387 0.000 0.823 249 S HN 0.526 nan 8.310 nan 0.000 0.469 250 L N 1.032 122.166 121.223 -0.150 0.000 2.072 250 L HA 0.012 4.352 4.340 0.000 0.000 0.205 250 L C 2.941 179.786 176.870 -0.043 0.000 1.079 250 L CA 1.534 56.333 54.840 -0.067 0.000 0.752 250 L CB -0.491 41.563 42.059 -0.009 0.000 0.906 250 L HN 0.370 nan 8.230 nan 0.000 0.436 251 E N 0.053 120.229 120.200 -0.041 0.000 2.106 251 E HA -0.170 4.180 4.350 0.000 0.000 0.192 251 E C 1.490 178.114 176.600 0.041 0.000 0.984 251 E CA 1.126 57.538 56.400 0.021 0.000 0.806 251 E CB -0.089 29.620 29.700 0.016 0.000 0.750 251 E HN 0.569 nan 8.360 nan 0.000 0.458 252 N N -0.254 118.381 118.700 -0.108 0.000 2.398 252 N HA -0.035 4.706 4.740 0.000 0.000 0.188 252 N C 0.731 175.921 175.510 -0.533 0.000 1.122 252 N CA 0.862 53.763 53.050 -0.248 0.000 0.866 252 N CB 0.493 38.873 38.487 -0.178 0.000 0.970 252 N HN 0.092 nan 8.380 nan 0.000 0.462 253 T N -2.592 111.805 114.554 -0.261 0.000 3.170 253 T HA 0.052 4.402 4.350 0.000 0.000 0.288 253 T C 0.701 175.460 174.700 0.098 0.000 0.992 253 T CA -0.552 61.466 62.100 -0.137 0.000 0.909 253 T CB -0.240 68.578 68.868 -0.084 0.000 1.133 253 T HN -0.021 nan 8.240 nan 0.000 0.530 254 T N 0.985 115.677 114.554 0.229 0.000 2.855 254 T HA 0.251 4.601 4.350 0.000 0.000 0.314 254 T C 0.180 175.059 174.700 0.298 0.000 1.077 254 T CA -0.172 62.074 62.100 0.242 0.000 1.095 254 T CB 0.353 69.347 68.868 0.211 0.000 0.987 254 T HN 0.145 nan 8.240 nan 0.000 0.546 255 T N 3.735 118.387 114.554 0.164 0.000 2.723 255 T HA 0.206 4.557 4.350 0.000 0.000 0.297 255 T C 0.519 175.248 174.700 0.048 0.000 0.925 255 T CA -0.632 61.542 62.100 0.124 0.000 1.030 255 T CB 0.180 69.100 68.868 0.086 0.000 0.905 255 T HN 0.421 nan 8.240 nan 0.000 0.502 256 K N 4.116 124.510 120.400 -0.011 0.000 2.401 256 K HA 0.302 4.622 4.320 0.000 0.000 0.278 256 K C 0.286 176.824 176.600 -0.102 0.000 1.018 256 K CA -0.060 56.174 56.287 -0.090 0.000 0.981 256 K CB 1.066 33.464 32.500 -0.170 0.000 0.933 256 K HN 0.501 nan 8.250 nan 0.000 0.477 257 L N 0.555 121.682 121.223 -0.160 0.000 2.704 257 L HA 0.357 4.697 4.340 0.000 0.000 0.218 257 L C 1.409 178.017 176.870 -0.437 0.000 1.767 257 L CA -0.424 54.197 54.840 -0.364 0.000 2.905 257 L CB -0.384 41.359 42.059 -0.527 0.000 2.715 257 L HN 0.721 nan 8.230 nan 0.000 0.759 258 G N -1.109 107.201 108.800 -0.817 0.000 2.531 258 G HA2 0.053 4.013 3.960 0.000 0.000 0.253 258 G HA3 0.053 4.013 3.960 0.000 0.000 0.253 258 G C -0.829 174.119 174.900 0.080 0.000 1.439 258 G CA -0.350 44.568 45.100 -0.304 0.000 1.056 258 G HN 0.446 nan 8.290 nan 0.000 0.555 259 D N -0.436 120.116 120.400 0.253 0.000 2.525 259 D HA -0.060 4.580 4.640 0.000 0.000 0.235 259 D C 1.929 178.431 176.300 0.337 0.000 1.137 259 D CA 0.648 54.822 54.000 0.291 0.000 0.868 259 D CB 0.909 41.933 40.800 0.373 0.000 1.180 259 D HN 0.252 nan 8.370 nan 0.000 0.465 260 S N 3.579 119.400 115.700 0.202 0.000 2.442 260 S HA -0.216 4.255 4.470 0.000 0.000 0.236 260 S C 1.875 176.538 174.600 0.104 0.000 1.007 260 S CA 0.277 58.566 58.200 0.148 0.000 0.965 260 S CB -0.389 62.862 63.200 0.084 0.000 0.773 260 S HN 0.633 nan 8.310 nan 0.000 0.504 261 F N 1.469 121.370 119.950 -0.081 0.000 2.216 261 F HA -0.008 4.519 4.527 0.000 0.000 0.300 261 F C 1.616 177.164 175.800 -0.419 0.000 1.085 261 F CA 1.143 58.965 58.000 -0.298 0.000 1.326 261 F CB -0.148 38.561 39.000 -0.486 0.000 1.027 261 F HN 0.177 nan 8.300 nan 0.000 0.497 262 Y N -3.308 117.065 120.300 0.123 0.000 2.524 262 Y HA 0.091 4.641 4.550 0.000 0.000 0.270 262 Y C 0.947 176.642 175.900 -0.341 0.000 1.094 262 Y CA 0.540 58.575 58.100 -0.109 0.000 1.276 262 Y CB -0.265 38.170 38.460 -0.042 0.000 1.130 262 Y HN -0.005 nan 8.280 nan 0.000 0.536 263 Y N -0.809 119.559 120.300 0.112 0.000 2.527 263 Y HA 0.407 4.957 4.550 0.000 0.000 0.247 263 Y C 1.643 177.550 175.900 0.011 0.000 1.138 263 Y CA -0.221 57.911 58.100 0.055 0.000 1.228 263 Y CB 0.502 39.001 38.460 0.066 0.000 1.252 263 Y HN 0.108 nan 8.280 nan 0.000 0.531 264 G N 1.419 110.279 108.800 0.100 0.000 2.594 264 G HA2 -0.419 3.541 3.960 0.000 0.000 0.297 264 G HA3 -0.419 3.541 3.960 0.000 0.000 0.297 264 G C 0.945 175.893 174.900 0.079 0.000 1.273 264 G CA 0.738 45.870 45.100 0.053 0.000 0.974 264 G HN 0.392 nan 8.290 nan 0.000 0.552 265 K N 1.807 122.242 120.400 0.059 0.000 2.525 265 K HA 0.414 4.734 4.320 0.000 0.000 0.192 265 K C 1.295 177.920 176.600 0.041 0.000 1.029 265 K CA 0.914 57.226 56.287 0.041 0.000 1.029 265 K CB -0.131 32.415 32.500 0.077 0.000 0.814 265 K HN 1.774 nan 8.250 nan 0.000 0.503 266 G N 1.152 110.005 108.800 0.089 0.000 2.466 266 G HA2 -0.181 3.780 3.960 0.000 0.000 0.316 266 G HA3 -0.181 3.780 3.960 0.000 0.000 0.316 266 G C -1.640 173.318 174.900 0.098 0.000 1.270 266 G CA -0.863 44.291 45.100 0.091 0.000 0.982 266 G HN 0.074 nan 8.290 nan 0.000 0.506 267 L N 1.327 122.599 121.223 0.083 0.000 2.331 267 L HA 0.686 5.026 4.340 0.000 0.000 0.278 267 L C 1.195 178.102 176.870 0.062 0.000 1.106 267 L CA -0.442 54.438 54.840 0.067 0.000 0.824 267 L CB 0.480 42.571 42.059 0.054 0.000 1.142 267 L HN 0.898 nan 8.230 nan 0.000 0.443 268 I N 1.964 122.562 120.570 0.047 0.000 2.836 268 I HA 0.284 4.454 4.170 0.000 0.000 0.285 268 I C -0.073 176.059 176.117 0.025 0.000 1.174 268 I CA 0.077 61.401 61.300 0.041 0.000 1.405 268 I CB 0.362 38.385 38.000 0.038 0.000 1.385 268 I HN 0.758 nan 8.210 nan 0.000 0.594 269 N N 4.745 123.454 118.700 0.016 0.000 2.609 269 N HA 0.145 4.885 4.740 0.000 0.000 0.268 269 N C -0.145 175.354 175.510 -0.019 0.000 1.106 269 N CA -0.597 52.445 53.050 -0.014 0.000 0.823 269 N CB 1.800 40.269 38.487 -0.030 0.000 1.263 269 N HN 0.674 nan 8.380 nan 0.000 0.533 270 V N 3.481 123.386 119.914 -0.016 0.000 2.667 270 V HA -0.105 4.015 4.120 0.000 0.000 0.252 270 V C 2.152 178.240 176.094 -0.011 0.000 1.065 270 V CA 2.043 64.341 62.300 -0.004 0.000 1.083 270 V CB -0.264 31.560 31.823 0.001 0.000 0.692 270 V HN 0.777 nan 8.190 nan 0.000 0.468 271 Q N 0.065 119.842 119.800 -0.039 0.000 2.020 271 Q HA -0.197 4.143 4.340 0.000 0.000 0.202 271 Q C 2.219 178.207 176.000 -0.020 0.000 0.982 271 Q CA 2.352 58.130 55.803 -0.041 0.000 0.838 271 Q CB -0.394 28.301 28.738 -0.073 0.000 0.899 271 Q HN 0.681 nan 8.270 nan 0.000 0.423 272 A N 0.650 123.440 122.820 -0.050 0.000 1.933 272 A HA -0.073 4.247 4.320 0.000 0.000 0.218 272 A C 2.267 179.907 177.584 0.094 0.000 1.175 272 A CA 1.602 53.640 52.037 0.002 0.000 0.628 272 A CB -0.907 18.072 19.000 -0.034 0.000 0.814 272 A HN 0.580 nan 8.150 nan 0.000 0.444 273 A N -0.342 122.502 122.820 0.040 0.000 1.972 273 A HA 0.225 4.545 4.320 0.000 0.000 0.219 273 A C 2.203 179.924 177.584 0.228 0.000 1.169 273 A CA 1.753 53.797 52.037 0.012 0.000 0.635 273 A CB -0.668 18.325 19.000 -0.012 0.000 0.810 273 A HN 1.093 nan 8.150 nan 0.000 0.446 274 A N -1.251 121.672 122.820 0.172 0.000 2.278 274 A HA 0.254 4.575 4.320 0.000 0.000 0.212 274 A C 0.929 178.624 177.584 0.185 0.000 1.213 274 A CA -0.089 52.052 52.037 0.173 0.000 0.840 274 A CB -0.095 18.922 19.000 0.027 0.000 0.866 274 A HN 0.452 nan 8.150 nan 0.000 0.489 275 Q N -0.529 119.378 119.800 0.178 0.000 2.318 275 Q HA 0.175 4.515 4.340 0.000 0.000 0.222 275 Q C 0.673 176.661 176.000 -0.020 0.000 1.003 275 Q CA -0.350 55.462 55.803 0.015 0.000 0.936 275 Q CB 0.238 29.005 28.738 0.049 0.000 1.204 275 Q HN 0.550 nan 8.270 nan 0.000 0.524 276 H N 0.032 119.054 119.070 -0.080 0.000 2.353 276 H HA -0.036 4.520 4.556 0.000 0.000 0.300 276 H C 0.081 174.975 175.328 -0.723 0.000 1.090 276 H CA 1.155 56.993 56.048 -0.350 0.000 1.327 276 H CB 0.191 29.635 29.762 -0.530 0.000 1.383 276 H HN 0.482 nan 8.280 nan 0.000 0.508 277 H N -0.442 118.554 119.070 -0.123 0.000 2.466 277 H HA 0.334 4.891 4.556 0.000 0.000 0.338 277 H C -0.451 174.779 175.328 -0.164 0.000 1.091 277 H CA -0.435 55.508 56.048 -0.176 0.000 1.207 277 H CB 1.034 30.813 29.762 0.028 0.000 1.466 277 H HN 0.268 nan 8.280 nan 0.000 0.493 278 H N 3.107 122.272 119.070 0.158 0.000 2.466 278 H HA 0.317 4.873 4.556 0.000 0.000 0.338 278 H C -0.201 175.138 175.328 0.019 0.000 1.091 278 H CA -0.825 55.225 56.048 0.003 0.000 1.207 278 H CB 1.101 30.831 29.762 -0.053 0.000 1.466 278 H HN 0.728 nan 8.280 nan 0.000 0.493 279 H N 0.283 119.389 119.070 0.061 0.000 2.990 279 H HA 0.255 4.811 4.556 0.000 0.000 0.336 279 H C -0.987 174.250 175.328 -0.152 0.000 1.306 279 H CA -1.006 54.980 56.048 -0.104 0.000 1.118 279 H CB 0.946 30.659 29.762 -0.081 0.000 1.856 279 H HN 0.605 nan 8.280 nan 0.000 0.538 280 H N 0.994 120.143 119.070 0.132 0.000 2.629 280 H HA 0.240 4.796 4.556 0.000 0.000 0.357 280 H C 0.292 175.647 175.328 0.044 0.000 1.121 280 H CA 0.154 56.260 56.048 0.098 0.000 1.406 280 H CB 0.956 30.766 29.762 0.080 0.000 1.456 280 H HN 0.540 nan 8.280 nan 0.000 0.579 281 H N 0.000 119.197 119.070 0.211 0.000 2.539 281 H HA 0.000 4.556 4.556 0.000 0.000 0.296 281 H CA 0.000 56.142 56.048 0.157 0.000 1.023 281 H CB 0.000 29.822 29.762 0.099 0.000 1.292 281 H HN 0.000 nan 8.280 nan 0.000 0.496