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 3pus_1_A DATA FIRST_RESID 80 DATA SEQUENCE KPVQNGSQLF IKELRSRTFP SAEDVVARVP GSQLTLGYME EHGFTEPILV DATA SEQUENCE PKKDGLGLAV PAPTFYVSDV ENYVGPERSV DVTDVTKQKD CKMKLKEFVD DATA SEQUENCE YYYSTNRKRV LNVTNLEFSD TRMSSFVEPP DIVKKLSWVE NYWPDDALLA DATA SEQUENCE KPKVTKYCLI CVKDSYTDFH IDSGGASAWY HVLKGEKTFY LIRPASANIS DATA SEQUENCE LYERWRSASN HSEMFFADQV DKCYKCIVKQ GQTLFIPSGW IYATLTPVDC DATA SEQUENCE LAFAGHFLHS LSVEMQMRAY EVERRLKLGS LTQFPNFETA CWYMGKHLLE DATA SEQUENCE AFKGSHKSGK QLPPHLVQGA KILNGAFRSW TKKQALAEHE DELPEHFKPS DATA SEQUENCE QLIKDLAKEI RLSEN 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 80 K HA 0.000 nan 4.320 nan 0.000 0.191 80 K C 0.000 176.615 176.600 0.025 0.000 0.988 80 K CA 0.000 56.297 56.287 0.016 0.000 0.838 80 K CB 0.000 32.508 32.500 0.012 0.000 1.064 81 P HA 0.506 nan 4.420 nan 0.000 0.276 81 P C -0.695 176.628 177.300 0.038 0.000 1.235 81 P CA -0.355 62.767 63.100 0.037 0.000 0.772 81 P CB 1.051 32.768 31.700 0.029 0.000 0.871 82 V N 2.280 122.230 119.914 0.060 0.000 2.394 82 V HA 0.437 4.675 4.120 0.197 0.000 0.282 82 V C 0.881 177.008 176.094 0.055 0.000 1.031 82 V CA -0.404 61.936 62.300 0.067 0.000 0.881 82 V CB 0.850 32.735 31.823 0.102 0.000 0.982 82 V HN 0.860 nan 8.190 nan 0.000 0.451 83 Q N 3.628 123.432 119.800 0.008 0.000 2.332 83 Q HA 0.276 4.734 4.340 0.197 0.000 0.263 83 Q C 0.160 176.050 176.000 -0.183 0.000 0.979 83 Q CA -0.520 55.248 55.803 -0.059 0.000 0.885 83 Q CB 0.027 28.731 28.738 -0.057 0.000 1.218 83 Q HN 0.802 nan 8.270 nan 0.000 0.405 84 N N 0.991 119.493 118.700 -0.330 0.000 2.454 84 N HA 0.416 5.274 4.740 0.197 0.000 0.260 84 N C 1.307 176.441 175.510 -0.626 0.000 1.218 84 N CA 1.275 53.780 53.050 -0.909 0.000 0.904 84 N CB 1.178 39.402 38.487 -0.438 0.000 1.065 84 N HN 1.193 nan 8.380 nan 0.000 0.462 85 G N 0.390 108.673 108.800 -0.862 0.000 2.234 85 G HA2 -0.311 3.767 3.960 0.197 0.000 0.235 85 G HA3 -0.311 3.767 3.960 0.197 0.000 0.235 85 G C 0.270 175.180 174.900 0.016 0.000 0.997 85 G CA 0.368 45.392 45.100 -0.127 0.000 0.623 85 G HN 0.880 nan 8.290 nan 0.000 0.514 86 S N 0.435 116.132 115.700 -0.006 0.000 2.576 86 S HA 0.402 4.990 4.470 0.197 0.000 0.272 86 S C 1.288 175.952 174.600 0.107 0.000 1.352 86 S CA 0.794 59.029 58.200 0.057 0.000 1.021 86 S CB 1.225 64.451 63.200 0.044 0.000 0.887 86 S HN 0.496 nan 8.310 nan 0.000 0.542 87 Q N -0.123 119.719 119.800 0.070 0.000 2.062 87 Q HA -0.200 4.258 4.340 0.197 0.000 0.209 87 Q C 1.982 178.009 176.000 0.046 0.000 0.996 87 Q CA 1.824 57.661 55.803 0.056 0.000 0.859 87 Q CB -0.480 28.279 28.738 0.036 0.000 0.920 87 Q HN 0.768 nan 8.270 nan 0.000 0.415 88 L N 0.312 121.562 121.223 0.045 0.000 2.012 88 L HA -0.191 4.267 4.340 0.197 0.000 0.210 88 L C 2.096 178.972 176.870 0.011 0.000 1.073 88 L CA 1.773 56.627 54.840 0.023 0.000 0.748 88 L CB -0.855 41.221 42.059 0.029 0.000 0.891 88 L HN 0.228 nan 8.230 nan 0.000 0.431 89 F N -0.368 119.519 119.950 -0.105 0.000 2.126 89 F HA -0.248 4.396 4.527 0.195 0.000 0.299 89 F C 2.080 177.744 175.800 -0.228 0.000 1.096 89 F CA 1.844 59.737 58.000 -0.179 0.000 1.255 89 F CB -0.226 38.659 39.000 -0.192 0.000 0.997 89 F HN 0.131 nan 8.300 nan 0.000 0.479 90 I N 1.327 121.858 120.570 -0.066 0.000 2.353 90 I HA -0.169 4.119 4.170 0.197 0.000 0.248 90 I C 2.748 178.759 176.117 -0.177 0.000 1.119 90 I CA 1.919 63.127 61.300 -0.152 0.000 1.417 90 I CB -1.254 36.765 38.000 0.032 0.000 1.078 90 I HN 0.172 nan 8.210 nan 0.000 0.421 91 K N 0.410 120.742 120.400 -0.114 0.000 2.063 91 K HA -0.200 4.238 4.320 0.197 0.000 0.208 91 K C 1.962 178.473 176.600 -0.149 0.000 1.048 91 K CA 1.953 58.183 56.287 -0.095 0.000 0.928 91 K CB -1.131 31.335 32.500 -0.057 0.000 0.713 91 K HN 0.531 nan 8.250 nan 0.000 0.442 92 E N -0.270 119.793 120.200 -0.228 0.000 2.047 92 E HA -0.100 4.368 4.350 0.197 0.000 0.191 92 E C 2.131 178.520 176.600 -0.352 0.000 0.987 92 E CA 1.042 57.276 56.400 -0.277 0.000 0.799 92 E CB -0.148 29.361 29.700 -0.318 0.000 0.752 92 E HN 0.333 nan 8.360 nan 0.000 0.449 93 L N 1.512 122.402 121.223 -0.555 0.000 2.042 93 L HA -0.176 4.282 4.340 0.197 0.000 0.210 93 L C 2.034 178.826 176.870 -0.129 0.000 1.076 93 L CA 1.710 56.247 54.840 -0.504 0.000 0.749 93 L CB -0.175 41.417 42.059 -0.778 0.000 0.893 93 L HN -0.061 nan 8.230 nan 0.000 0.432 94 R N -0.944 119.498 120.500 -0.096 0.000 2.237 94 R HA -0.069 4.389 4.340 0.197 0.000 0.219 94 R C 2.205 178.522 176.300 0.029 0.000 1.080 94 R CA 1.163 57.274 56.100 0.019 0.000 0.995 94 R CB -0.379 29.924 30.300 0.006 0.000 0.875 94 R HN 0.639 nan 8.270 nan 0.000 0.462 95 S N -0.103 115.579 115.700 -0.030 0.000 2.524 95 S HA 0.107 4.695 4.470 0.197 0.000 0.216 95 S C 0.782 175.362 174.600 -0.034 0.000 0.987 95 S CA -0.414 57.769 58.200 -0.030 0.000 0.909 95 S CB 0.300 63.464 63.200 -0.061 0.000 0.781 95 S HN -0.005 nan 8.310 nan 0.000 0.521 96 R N 1.984 122.462 120.500 -0.036 0.000 2.641 96 R HA 0.378 4.837 4.340 0.197 0.000 0.269 96 R C -0.391 175.857 176.300 -0.087 0.000 1.074 96 R CA 0.206 56.223 56.100 -0.139 0.000 1.133 96 R CB 0.103 30.242 30.300 -0.268 0.000 1.029 96 R HN 0.225 nan 8.270 nan 0.000 0.488 97 T N 2.951 117.362 114.554 -0.239 0.000 2.829 97 T HA 0.560 5.028 4.350 0.197 0.000 0.282 97 T C -0.328 174.180 174.700 -0.319 0.000 0.990 97 T CA -0.273 61.763 62.100 -0.108 0.000 1.028 97 T CB 0.528 69.357 68.868 -0.065 0.000 0.951 97 T HN 0.245 nan 8.240 nan 0.000 0.460 98 F N 2.228 122.248 119.950 0.117 0.000 2.579 98 F HA 0.514 5.159 4.527 0.196 0.000 0.324 98 F C -1.899 173.960 175.800 0.098 0.000 1.058 98 F CA -2.571 55.503 58.000 0.123 0.000 0.944 98 F CB 1.018 40.154 39.000 0.226 0.000 1.245 98 F HN 0.324 nan 8.300 nan 0.000 0.477 99 P HA 0.021 nan 4.420 nan 0.000 0.268 99 P C -0.422 177.067 177.300 0.316 0.000 1.205 99 P CA -0.078 63.145 63.100 0.204 0.000 0.771 99 P CB 1.082 32.834 31.700 0.087 0.000 0.858 100 S N 1.683 117.544 115.700 0.268 0.000 2.576 100 S HA 0.306 4.894 4.470 0.197 0.000 0.276 100 S C 1.350 176.123 174.600 0.288 0.000 1.339 100 S CA -0.068 58.276 58.200 0.240 0.000 1.039 100 S CB 0.155 63.448 63.200 0.155 0.000 0.902 100 S HN 0.486 nan 8.310 nan 0.000 0.516 101 A N 2.982 125.922 122.820 0.199 0.000 2.252 101 A HA 0.135 4.573 4.320 0.197 0.000 0.207 101 A C 1.657 179.247 177.584 0.010 0.000 1.194 101 A CA 0.954 53.040 52.037 0.082 0.000 0.809 101 A CB -0.724 18.297 19.000 0.035 0.000 0.814 101 A HN 0.986 nan 8.150 nan 0.000 0.482 102 E N 1.309 121.543 120.200 0.057 0.000 2.097 102 E HA -0.243 4.225 4.350 0.197 0.000 0.196 102 E C 1.116 177.727 176.600 0.019 0.000 1.000 102 E CA 1.993 58.415 56.400 0.038 0.000 0.804 102 E CB -0.083 29.654 29.700 0.061 0.000 0.740 102 E HN 0.646 nan 8.360 nan 0.000 0.454 103 D N -0.538 119.879 120.400 0.028 0.000 2.117 103 D HA -0.146 4.612 4.640 0.197 0.000 0.197 103 D C 1.968 178.231 176.300 -0.061 0.000 0.987 103 D CA 1.919 55.926 54.000 0.012 0.000 0.829 103 D CB -0.218 40.630 40.800 0.080 0.000 0.961 103 D HN 0.405 nan 8.370 nan 0.000 0.460 104 V N -2.164 117.649 119.914 -0.168 0.000 3.484 104 V HA 0.204 4.442 4.120 0.197 0.000 0.252 104 V C 0.668 176.679 176.094 -0.138 0.000 1.282 104 V CA -0.232 61.953 62.300 -0.191 0.000 1.104 104 V CB 0.394 31.963 31.823 -0.424 0.000 0.868 104 V HN -0.131 nan 8.190 nan 0.000 0.457 105 V N 3.216 123.048 119.914 -0.138 0.000 2.348 105 V HA 0.781 5.019 4.120 0.197 0.000 0.270 105 V C 0.853 176.911 176.094 -0.060 0.000 1.037 105 V CA -0.007 62.220 62.300 -0.122 0.000 0.872 105 V CB 0.386 32.127 31.823 -0.136 0.000 1.002 105 V HN 0.603 nan 8.190 nan 0.000 0.464 106 A N 6.292 129.091 122.820 -0.035 0.000 2.425 106 A HA 0.528 4.966 4.320 0.197 0.000 0.249 106 A C 0.393 177.956 177.584 -0.036 0.000 1.084 106 A CA -0.295 51.736 52.037 -0.010 0.000 0.781 106 A CB 0.207 19.228 19.000 0.035 0.000 1.019 106 A HN 0.828 nan 8.150 nan 0.000 0.490 107 R N 1.083 121.564 120.500 -0.032 0.000 2.229 107 R HA 0.533 4.991 4.340 0.197 0.000 0.328 107 R C -1.410 174.844 176.300 -0.076 0.000 1.009 107 R CA -0.255 55.818 56.100 -0.045 0.000 0.864 107 R CB 1.431 31.716 30.300 -0.026 0.000 1.085 107 R HN 0.460 nan 8.270 nan 0.000 0.453 108 V N 5.587 125.429 119.914 -0.120 0.000 2.623 108 V HA 0.288 4.526 4.120 0.197 0.000 0.304 108 V C -2.299 173.691 176.094 -0.173 0.000 1.054 108 V CA -2.274 59.905 62.300 -0.203 0.000 0.882 108 V CB 2.160 33.731 31.823 -0.419 0.000 1.002 108 V HN 0.669 nan 8.190 nan 0.000 0.424 109 P HA 0.117 nan 4.420 nan 0.000 0.266 109 P C 1.117 178.324 177.300 -0.155 0.000 1.195 109 P CA 0.380 63.410 63.100 -0.117 0.000 0.768 109 P CB 0.854 32.497 31.700 -0.095 0.000 0.838 110 G N 2.126 110.856 108.800 -0.117 0.000 2.476 110 G HA2 -0.289 3.789 3.960 0.197 0.000 0.218 110 G HA3 -0.289 3.789 3.960 0.197 0.000 0.218 110 G C 1.397 176.200 174.900 -0.162 0.000 1.164 110 G CA 1.103 46.124 45.100 -0.131 0.000 0.768 110 G HN 0.583 nan 8.290 nan 0.000 0.560 111 S N -0.437 115.185 115.700 -0.130 0.000 2.547 111 S HA -0.029 4.559 4.470 0.197 0.000 0.235 111 S C 1.935 176.453 174.600 -0.136 0.000 0.980 111 S CA 1.370 59.497 58.200 -0.121 0.000 0.941 111 S CB 0.045 63.192 63.200 -0.088 0.000 0.763 111 S HN 0.592 nan 8.310 nan 0.000 0.532 112 Q N -0.071 119.623 119.800 -0.178 0.000 2.384 112 Q HA 0.280 4.738 4.340 0.197 0.000 0.207 112 Q C 0.194 176.000 176.000 -0.324 0.000 0.904 112 Q CA -0.152 55.534 55.803 -0.195 0.000 0.933 112 Q CB 0.115 28.742 28.738 -0.184 0.000 1.077 112 Q HN 0.480 nan 8.270 nan 0.000 0.522 113 L N 2.914 123.896 121.223 -0.401 0.000 2.395 113 L HA 0.220 4.678 4.340 0.197 0.000 0.268 113 L C -0.311 176.353 176.870 -0.342 0.000 1.223 113 L CA 0.381 54.897 54.840 -0.540 0.000 1.093 113 L CB -0.013 41.682 42.059 -0.606 0.000 1.349 113 L HN 0.124 nan 8.230 nan 0.000 0.427 114 T N -1.385 113.048 114.554 -0.202 0.000 2.938 114 T HA 0.540 5.009 4.350 0.197 0.000 0.285 114 T C 1.503 176.157 174.700 -0.078 0.000 1.028 114 T CA -0.216 61.812 62.100 -0.120 0.000 1.005 114 T CB 1.105 69.939 68.868 -0.057 0.000 1.157 114 T HN 0.224 nan 8.240 nan 0.000 0.550 115 L N 0.746 121.930 121.223 -0.065 0.000 2.083 115 L HA 0.264 4.722 4.340 0.197 0.000 0.209 115 L C 2.884 179.759 176.870 0.007 0.000 1.083 115 L CA 2.554 57.371 54.840 -0.037 0.000 0.752 115 L CB -2.289 39.759 42.059 -0.018 0.000 0.899 115 L HN 1.069 nan 8.230 nan 0.000 0.433 116 G N -1.901 106.912 108.800 0.021 0.000 2.446 116 G HA2 -0.349 3.729 3.960 0.197 0.000 0.217 116 G HA3 -0.349 3.729 3.960 0.197 0.000 0.217 116 G C 1.610 176.552 174.900 0.070 0.000 1.168 116 G CA 1.088 46.212 45.100 0.041 0.000 0.771 116 G HN 0.777 nan 8.290 nan 0.000 0.551 117 Y N 0.699 120.972 120.300 -0.045 0.000 2.165 117 Y HA -0.215 4.451 4.550 0.193 0.000 0.286 117 Y C 2.889 178.772 175.900 -0.029 0.000 1.155 117 Y CA 2.062 60.133 58.100 -0.049 0.000 1.164 117 Y CB -0.005 38.341 38.460 -0.190 0.000 0.978 117 Y HN 0.083 nan 8.280 nan 0.000 0.513 118 M N 0.230 119.905 119.600 0.126 0.000 2.086 118 M HA -0.205 4.394 4.480 0.197 0.000 0.261 118 M C 1.993 178.299 176.300 0.011 0.000 1.067 118 M CA 1.709 57.024 55.300 0.024 0.000 1.116 118 M CB -1.270 31.276 32.600 -0.089 0.000 1.348 118 M HN 0.375 nan 8.290 nan 0.000 0.407 119 E N 0.131 120.333 120.200 0.005 0.000 2.150 119 E HA -0.137 4.331 4.350 0.197 0.000 0.193 119 E C 2.244 178.823 176.600 -0.034 0.000 0.985 119 E CA 1.398 57.788 56.400 -0.017 0.000 0.814 119 E CB -0.085 29.622 29.700 0.012 0.000 0.752 119 E HN 0.711 nan 8.360 nan 0.000 0.466 120 E N 0.782 120.965 120.200 -0.027 0.000 2.107 120 E HA -0.163 4.305 4.350 0.197 0.000 0.191 120 E C 1.487 177.968 176.600 -0.200 0.000 0.982 120 E CA 1.465 57.809 56.400 -0.092 0.000 0.809 120 E CB -0.634 29.023 29.700 -0.072 0.000 0.756 120 E HN 0.376 nan 8.360 nan 0.000 0.459 121 H N -2.083 116.830 119.070 -0.262 0.000 2.582 121 H HA 0.419 5.081 4.556 0.177 0.000 0.269 121 H C 1.803 177.091 175.328 -0.066 0.000 0.962 121 H CA 0.719 56.635 56.048 -0.221 0.000 1.230 121 H CB 1.300 30.819 29.762 -0.405 0.000 1.445 121 H HN 0.576 nan 8.280 nan 0.000 0.528 122 G N 0.287 109.135 108.800 0.080 0.000 2.157 122 G HA2 -0.315 3.763 3.960 0.197 0.000 0.248 122 G HA3 -0.315 3.763 3.960 0.197 0.000 0.248 122 G C 0.191 175.236 174.900 0.242 0.000 0.979 122 G CA -0.061 45.099 45.100 0.101 0.000 0.650 122 G HN 0.404 nan 8.290 nan 0.000 0.529 123 F N 0.654 120.632 119.950 0.047 0.000 2.829 123 F HA -0.251 4.410 4.527 0.222 0.000 0.237 123 F C 1.479 177.341 175.800 0.103 0.000 1.017 123 F CA 2.053 60.084 58.000 0.052 0.000 0.882 123 F CB -1.585 37.414 39.000 -0.001 0.000 0.795 123 F HN 0.932 nan 8.300 nan 0.000 0.848 124 T N -2.460 112.237 114.554 0.238 0.000 3.001 124 T HA 0.328 4.797 4.350 0.197 0.000 0.251 124 T C 0.466 175.309 174.700 0.239 0.000 1.040 124 T CA 0.447 62.659 62.100 0.188 0.000 0.985 124 T CB 0.583 69.555 68.868 0.173 0.000 1.011 124 T HN 0.502 nan 8.240 nan 0.000 0.509 125 E N 1.581 121.860 120.200 0.132 0.000 2.343 125 E HA 0.459 4.927 4.350 0.197 0.000 0.270 125 E C -3.025 173.455 176.600 -0.200 0.000 0.895 125 E CA -2.913 53.455 56.400 -0.053 0.000 0.767 125 E CB 2.236 31.961 29.700 0.042 0.000 1.248 125 E HN 0.060 nan 8.360 nan 0.000 0.440 126 P HA 0.062 nan 4.420 nan 0.000 0.268 126 P C -0.754 176.485 177.300 -0.102 0.000 1.208 126 P CA 0.402 63.286 63.100 -0.360 0.000 0.777 126 P CB 0.488 31.841 31.700 -0.578 0.000 0.875 127 I N 1.832 122.422 120.570 0.033 0.000 2.498 127 I HA 0.379 4.667 4.170 0.197 0.000 0.290 127 I C -0.525 175.638 176.117 0.078 0.000 1.032 127 I CA -0.984 60.328 61.300 0.020 0.000 1.073 127 I CB 1.852 39.807 38.000 -0.074 0.000 1.251 127 I HN 0.138 nan 8.210 nan 0.000 0.426 128 L N 7.738 128.966 121.223 0.008 0.000 2.313 128 L HA 0.613 5.072 4.340 0.197 0.000 0.283 128 L C -1.004 175.884 176.870 0.031 0.000 1.013 128 L CA -0.381 54.472 54.840 0.022 0.000 0.816 128 L CB 1.708 43.747 42.059 -0.034 0.000 1.236 128 L HN 0.327 nan 8.230 nan 0.000 0.419 129 V N 7.980 127.950 119.914 0.093 0.000 2.334 129 V HA 0.385 4.623 4.120 0.197 0.000 0.281 129 V C -1.762 174.364 176.094 0.053 0.000 1.016 129 V CA -1.001 61.337 62.300 0.063 0.000 0.832 129 V CB 1.289 33.193 31.823 0.134 0.000 0.999 129 V HN 0.737 nan 8.190 nan 0.000 0.439 130 P HA 0.007 nan 4.420 nan 0.000 0.219 130 P C 0.020 177.339 177.300 0.033 0.000 1.150 130 P CA 1.039 64.151 63.100 0.019 0.000 0.814 130 P CB 0.322 32.025 31.700 0.004 0.000 0.787 131 K N -0.916 119.502 120.400 0.030 0.000 2.378 131 K HA 0.295 4.734 4.320 0.197 0.000 0.252 131 K C 0.511 177.133 176.600 0.036 0.000 0.931 131 K CA -0.765 55.544 56.287 0.036 0.000 0.794 131 K CB 2.127 34.634 32.500 0.011 0.000 1.181 131 K HN -0.307 nan 8.250 nan 0.000 0.425 132 K N 0.636 121.066 120.400 0.052 0.000 2.160 132 K HA -0.118 4.320 4.320 0.197 0.000 0.206 132 K C -0.213 176.363 176.600 -0.041 0.000 1.047 132 K CA 1.240 57.529 56.287 0.003 0.000 0.930 132 K CB -0.084 32.399 32.500 -0.030 0.000 0.720 132 K HN 0.590 nan 8.250 nan 0.000 0.450 133 D N 0.268 120.647 120.400 -0.035 0.000 2.658 133 D HA -0.050 4.709 4.640 0.197 0.000 0.230 133 D C 1.187 177.447 176.300 -0.067 0.000 1.118 133 D CA 1.474 55.443 54.000 -0.051 0.000 0.848 133 D CB 0.554 41.330 40.800 -0.040 0.000 1.160 133 D HN 0.460 nan 8.370 nan 0.000 0.497 134 G N 1.783 110.534 108.800 -0.081 0.000 2.217 134 G HA2 -0.313 3.765 3.960 0.197 0.000 0.246 134 G HA3 -0.313 3.765 3.960 0.197 0.000 0.246 134 G C 1.075 175.906 174.900 -0.116 0.000 0.990 134 G CA 0.213 45.256 45.100 -0.094 0.000 0.627 134 G HN 0.502 nan 8.290 nan 0.000 0.522 135 L N 0.675 121.828 121.223 -0.117 0.000 2.313 135 L HA 0.334 4.792 4.340 0.197 0.000 0.214 135 L C 2.366 179.132 176.870 -0.174 0.000 1.119 135 L CA 1.022 55.780 54.840 -0.138 0.000 0.809 135 L CB -0.342 41.654 42.059 -0.105 0.000 0.933 135 L HN 1.087 nan 8.230 nan 0.000 0.449 136 G N 1.173 109.874 108.800 -0.165 0.000 2.179 136 G HA2 -0.308 3.770 3.960 0.197 0.000 0.257 136 G HA3 -0.308 3.770 3.960 0.197 0.000 0.257 136 G C 0.018 174.777 174.900 -0.234 0.000 1.010 136 G CA 0.292 45.284 45.100 -0.180 0.000 0.736 136 G HN 0.221 nan 8.290 nan 0.000 0.513 137 L N 0.991 122.057 121.223 -0.260 0.000 2.361 137 L HA 0.717 5.175 4.340 0.197 0.000 0.278 137 L C 0.562 177.252 176.870 -0.300 0.000 1.113 137 L CA 0.019 54.650 54.840 -0.349 0.000 0.849 137 L CB 0.654 42.482 42.059 -0.385 0.000 1.155 137 L HN 0.750 nan 8.230 nan 0.000 0.452 138 A N 6.229 128.869 122.820 -0.299 0.000 2.260 138 A HA 0.730 5.168 4.320 0.197 0.000 0.314 138 A C -0.719 176.687 177.584 -0.297 0.000 1.257 138 A CA -0.028 51.856 52.037 -0.254 0.000 0.871 138 A CB 0.666 19.546 19.000 -0.201 0.000 1.166 138 A HN 1.140 nan 8.150 nan 0.000 0.522 139 V N 0.081 119.815 119.914 -0.300 0.000 3.147 139 V HA 0.742 4.980 4.120 0.197 0.000 0.306 139 V C -3.052 172.846 176.094 -0.327 0.000 1.209 139 V CA -2.318 59.766 62.300 -0.360 0.000 1.023 139 V CB 1.048 32.692 31.823 -0.299 0.000 1.059 139 V HN 0.642 nan 8.190 nan 0.000 0.435 140 P HA 0.404 nan 4.420 nan 0.000 0.270 140 P C 0.039 177.208 177.300 -0.218 0.000 1.223 140 P CA 0.347 63.159 63.100 -0.479 0.000 0.785 140 P CB 0.242 31.357 31.700 -0.975 0.000 0.923 141 A N 3.296 126.017 122.820 -0.165 0.000 2.507 141 A HA 0.151 4.589 4.320 0.197 0.000 0.235 141 A C -1.270 176.300 177.584 -0.023 0.000 1.070 141 A CA -0.513 51.481 52.037 -0.071 0.000 0.768 141 A CB -1.111 17.851 19.000 -0.063 0.000 1.011 141 A HN 0.440 nan 8.150 nan 0.000 0.502 142 P HA -0.066 nan 4.420 nan 0.000 0.223 142 P C 0.766 178.000 177.300 -0.110 0.000 1.144 142 P CA 1.636 64.740 63.100 0.007 0.000 0.783 142 P CB -0.156 31.564 31.700 0.034 0.000 0.771 143 T N -3.203 111.263 114.554 -0.147 0.000 3.467 143 T HA 0.255 4.723 4.350 0.197 0.000 0.232 143 T C -0.391 174.005 174.700 -0.506 0.000 0.876 143 T CA -0.476 61.407 62.100 -0.362 0.000 0.939 143 T CB -1.478 67.355 68.868 -0.058 0.000 1.165 143 T HN -0.072 nan 8.240 nan 0.000 0.615 144 F N 2.320 121.839 119.950 -0.718 0.000 2.577 144 F HA 0.594 5.239 4.527 0.198 0.000 0.344 144 F C -1.393 174.163 175.800 -0.408 0.000 1.145 144 F CA -1.619 56.133 58.000 -0.413 0.000 0.996 144 F CB 0.965 39.862 39.000 -0.171 0.000 1.248 144 F HN 0.144 nan 8.300 nan 0.000 0.447 145 Y N 3.578 123.769 120.300 -0.181 0.000 2.618 145 Y HA 0.399 5.068 4.550 0.197 0.000 0.326 145 Y C 1.079 176.902 175.900 -0.128 0.000 1.168 145 Y CA -0.923 57.150 58.100 -0.045 0.000 1.269 145 Y CB 0.342 38.843 38.460 0.069 0.000 1.388 145 Y HN 0.267 nan 8.280 nan 0.000 0.528 146 V N 0.091 120.099 119.914 0.157 0.000 2.392 146 V HA -0.303 3.935 4.120 0.197 0.000 0.249 146 V C 2.078 178.243 176.094 0.118 0.000 1.059 146 V CA 2.434 64.734 62.300 0.001 0.000 1.051 146 V CB -1.133 30.483 31.823 -0.346 0.000 0.658 146 V HN 0.942 nan 8.190 nan 0.000 0.455 147 S N -0.083 115.786 115.700 0.281 0.000 2.383 147 S HA -0.277 4.311 4.470 0.197 0.000 0.229 147 S C 1.661 176.275 174.600 0.022 0.000 1.030 147 S CA 1.768 60.063 58.200 0.159 0.000 1.002 147 S CB -0.569 62.658 63.200 0.044 0.000 0.829 147 S HN 0.658 nan 8.310 nan 0.000 0.467 148 D N 1.460 121.810 120.400 -0.082 0.000 2.117 148 D HA -0.027 4.731 4.640 0.197 0.000 0.198 148 D C 2.205 178.489 176.300 -0.026 0.000 0.982 148 D CA 1.219 55.112 54.000 -0.179 0.000 0.828 148 D CB -0.435 39.947 40.800 -0.696 0.000 0.967 148 D HN 0.335 nan 8.370 nan 0.000 0.464 149 V N 1.633 121.496 119.914 -0.085 0.000 2.324 149 V HA -0.271 3.967 4.120 0.197 0.000 0.250 149 V C 2.508 178.672 176.094 0.117 0.000 1.060 149 V CA 1.911 64.280 62.300 0.116 0.000 1.042 149 V CB -0.539 31.330 31.823 0.077 0.000 0.650 149 V HN 0.247 nan 8.190 nan 0.000 0.450 150 E N 0.152 120.397 120.200 0.076 0.000 2.077 150 E HA -0.255 4.213 4.350 0.197 0.000 0.193 150 E C 2.035 178.655 176.600 0.034 0.000 0.989 150 E CA 1.594 58.037 56.400 0.072 0.000 0.800 150 E CB -0.043 29.704 29.700 0.078 0.000 0.746 150 E HN 0.643 nan 8.360 nan 0.000 0.452 151 N N -0.328 118.360 118.700 -0.020 0.000 2.135 151 N HA -0.135 4.723 4.740 0.197 0.000 0.186 151 N C 1.474 176.886 175.510 -0.164 0.000 1.027 151 N CA 1.192 54.150 53.050 -0.153 0.000 0.849 151 N CB -0.497 37.793 38.487 -0.329 0.000 1.002 151 N HN 0.298 nan 8.380 nan 0.000 0.425 152 Y N 0.065 120.415 120.300 0.083 0.000 2.475 152 Y HA 0.107 4.775 4.550 0.197 0.000 0.289 152 Y C 2.181 178.113 175.900 0.053 0.000 1.121 152 Y CA 0.205 58.355 58.100 0.083 0.000 1.257 152 Y CB 0.033 38.588 38.460 0.159 0.000 1.026 152 Y HN -0.158 nan 8.280 nan 0.000 0.555 153 V N -1.409 118.615 119.914 0.183 0.000 2.492 153 V HA 0.334 4.572 4.120 0.197 0.000 0.241 153 V C 0.787 176.934 176.094 0.088 0.000 1.041 153 V CA 1.201 63.582 62.300 0.135 0.000 1.057 153 V CB -0.227 31.669 31.823 0.122 0.000 0.711 153 V HN 0.416 nan 8.190 nan 0.000 0.468 154 G N 0.815 109.655 108.800 0.066 0.000 3.313 154 G HA2 -0.017 4.061 3.960 0.197 0.000 0.659 154 G HA3 -0.017 4.061 3.960 0.197 0.000 0.659 154 G C -2.050 172.879 174.900 0.048 0.000 1.286 154 G CA -0.100 45.025 45.100 0.043 0.000 1.077 154 G HN 0.104 nan 8.290 nan 0.000 0.551 155 P HA -0.031 nan 4.420 nan 0.000 0.225 155 P C 0.959 178.291 177.300 0.052 0.000 1.148 155 P CA 1.104 64.234 63.100 0.050 0.000 0.779 155 P CB 0.426 32.148 31.700 0.035 0.000 0.780 156 E N -0.602 119.623 120.200 0.041 0.000 2.474 156 E HA 0.026 4.494 4.350 0.197 0.000 0.195 156 E C 0.871 177.495 176.600 0.040 0.000 1.039 156 E CA -0.233 56.190 56.400 0.038 0.000 0.881 156 E CB -0.208 29.509 29.700 0.028 0.000 0.970 156 E HN 0.199 nan 8.360 nan 0.000 0.486 157 R N 1.788 122.315 120.500 0.046 0.000 2.538 157 R HA -0.005 4.453 4.340 0.197 0.000 0.282 157 R C 0.082 176.408 176.300 0.043 0.000 1.009 157 R CA 0.186 56.313 56.100 0.045 0.000 1.063 157 R CB 0.348 30.680 30.300 0.054 0.000 0.945 157 R HN -0.183 nan 8.270 nan 0.000 0.414 158 S N 3.790 119.510 115.700 0.034 0.000 2.528 158 S HA 0.446 5.035 4.470 0.197 0.000 0.277 158 S C -0.485 174.129 174.600 0.023 0.000 1.297 158 S CA -0.247 57.971 58.200 0.029 0.000 1.052 158 S CB 0.369 63.582 63.200 0.022 0.000 0.917 158 S HN 0.544 nan 8.310 nan 0.000 0.492 159 V N 1.986 121.908 119.914 0.014 0.000 2.841 159 V HA 0.577 4.815 4.120 0.197 0.000 0.310 159 V C -1.021 175.055 176.094 -0.030 0.000 1.090 159 V CA -1.197 61.096 62.300 -0.011 0.000 0.930 159 V CB 1.914 33.714 31.823 -0.038 0.000 1.014 159 V HN 0.682 nan 8.190 nan 0.000 0.425 160 D N 2.868 123.245 120.400 -0.038 0.000 2.346 160 D HA 0.406 5.165 4.640 0.197 0.000 0.260 160 D C -0.149 176.095 176.300 -0.092 0.000 1.252 160 D CA 0.427 54.399 54.000 -0.047 0.000 0.895 160 D CB 1.568 42.347 40.800 -0.035 0.000 1.097 160 D HN 0.529 nan 8.370 nan 0.000 0.489 161 V N 3.049 122.915 119.914 -0.080 0.000 2.427 161 V HA 0.244 4.483 4.120 0.197 0.000 0.286 161 V C 0.597 176.657 176.094 -0.057 0.000 1.034 161 V CA -0.567 61.673 62.300 -0.100 0.000 0.893 161 V CB 1.945 33.743 31.823 -0.041 0.000 0.982 161 V HN 0.434 nan 8.190 nan 0.000 0.452 162 T N 3.531 118.053 114.554 -0.053 0.000 2.728 162 T HA 0.158 4.626 4.350 0.197 0.000 0.296 162 T C -0.168 174.530 174.700 -0.004 0.000 0.940 162 T CA -0.198 61.883 62.100 -0.031 0.000 1.013 162 T CB 0.540 69.386 68.868 -0.037 0.000 0.912 162 T HN 0.712 nan 8.240 nan 0.000 0.484 163 D N 3.789 124.181 120.400 -0.013 0.000 2.374 163 D HA 0.101 4.859 4.640 0.197 0.000 0.240 163 D C 1.163 177.468 176.300 0.008 0.000 1.229 163 D CA -0.314 53.681 54.000 -0.009 0.000 0.895 163 D CB 0.865 41.651 40.800 -0.024 0.000 1.046 163 D HN 0.184 nan 8.370 nan 0.000 0.498 164 V N 3.707 123.644 119.914 0.037 0.000 2.295 164 V HA -0.282 3.956 4.120 0.197 0.000 0.246 164 V C 2.590 178.710 176.094 0.044 0.000 1.049 164 V CA 2.481 64.816 62.300 0.059 0.000 1.024 164 V CB -0.814 31.073 31.823 0.107 0.000 0.648 164 V HN 0.752 nan 8.190 nan 0.000 0.447 165 T N -0.888 113.688 114.554 0.036 0.000 2.720 165 T HA -0.273 4.195 4.350 0.197 0.000 0.268 165 T C 1.654 176.350 174.700 -0.006 0.000 1.037 165 T CA 1.639 63.750 62.100 0.018 0.000 1.144 165 T CB -0.378 68.502 68.868 0.021 0.000 0.864 165 T HN 0.494 nan 8.240 nan 0.000 0.444 166 K N 0.538 120.932 120.400 -0.010 0.000 2.426 166 K HA 0.136 4.574 4.320 0.197 0.000 0.193 166 K C 0.535 177.116 176.600 -0.032 0.000 1.028 166 K CA -0.025 56.247 56.287 -0.024 0.000 1.047 166 K CB 0.101 32.587 32.500 -0.022 0.000 0.821 166 K HN 0.118 nan 8.250 nan 0.000 0.513 167 Q N -0.880 118.907 119.800 -0.021 0.000 2.437 167 Q HA -0.224 4.234 4.340 0.197 0.000 0.274 167 Q C -0.372 175.612 176.000 -0.027 0.000 1.165 167 Q CA 1.802 57.593 55.803 -0.020 0.000 0.925 167 Q CB -2.205 26.513 28.738 -0.034 0.000 1.327 167 Q HN 0.521 nan 8.270 nan 0.000 0.505 168 K N 0.303 120.687 120.400 -0.026 0.000 2.267 168 K HA 0.581 5.019 4.320 0.197 0.000 0.246 168 K C -0.299 176.285 176.600 -0.027 0.000 0.954 168 K CA -0.541 55.730 56.287 -0.028 0.000 0.824 168 K CB 1.345 33.828 32.500 -0.028 0.000 1.167 168 K HN 0.014 nan 8.250 nan 0.000 0.431 169 D N -0.476 119.907 120.400 -0.029 0.000 2.384 169 D HA 0.745 5.504 4.640 0.197 0.000 0.250 169 D C 0.032 176.316 176.300 -0.026 0.000 1.029 169 D CA -0.026 53.956 54.000 -0.031 0.000 0.990 169 D CB 1.514 42.292 40.800 -0.036 0.000 1.175 169 D HN 1.000 nan 8.370 nan 0.000 0.532 170 C N -2.948 116.337 119.300 -0.025 0.000 3.259 170 C HA 0.877 5.455 4.460 0.197 0.000 0.344 170 C C -0.586 174.395 174.990 -0.014 0.000 1.401 170 C CA -0.913 58.094 59.018 -0.017 0.000 1.219 170 C CB 0.665 28.396 27.740 -0.015 0.000 1.521 170 C HN 0.746 nan 8.230 nan 0.000 0.455 171 K N 0.480 120.877 120.400 -0.005 0.000 2.203 171 K HA 0.999 5.437 4.320 0.197 0.000 0.251 171 K C -0.625 175.984 176.600 0.015 0.000 0.944 171 K CA 0.180 56.468 56.287 0.001 0.000 0.829 171 K CB 1.504 34.006 32.500 0.003 0.000 1.125 171 K HN 1.689 nan 8.250 nan 0.000 0.430 172 M N -0.607 119.009 119.600 0.026 0.000 2.643 172 M HA 0.511 5.109 4.480 0.197 0.000 0.276 172 M C -1.183 175.153 176.300 0.060 0.000 1.200 172 M CA -1.304 54.024 55.300 0.048 0.000 0.863 172 M CB 1.665 34.307 32.600 0.069 0.000 1.711 172 M HN 0.230 nan 8.290 nan 0.000 0.492 173 K N 1.427 121.867 120.400 0.067 0.000 2.436 173 K HA 0.099 4.537 4.320 0.197 0.000 0.275 173 K C 0.747 177.414 176.600 0.112 0.000 0.999 173 K CA -0.230 56.102 56.287 0.074 0.000 0.980 173 K CB 0.952 33.492 32.500 0.065 0.000 0.919 173 K HN 0.756 nan 8.250 nan 0.000 0.484 174 L N 5.095 126.381 121.223 0.106 0.000 2.021 174 L HA -0.282 4.176 4.340 0.197 0.000 0.215 174 L C 2.254 179.240 176.870 0.193 0.000 1.074 174 L CA 2.060 56.990 54.840 0.150 0.000 0.760 174 L CB -0.651 41.475 42.059 0.112 0.000 0.889 174 L HN 0.771 nan 8.230 nan 0.000 0.433 175 K N -0.883 119.598 120.400 0.135 0.000 2.160 175 K HA -0.270 4.169 4.320 0.197 0.000 0.206 175 K C 1.995 178.681 176.600 0.143 0.000 1.047 175 K CA 2.005 58.366 56.287 0.124 0.000 0.930 175 K CB -0.641 31.907 32.500 0.081 0.000 0.720 175 K HN 0.608 nan 8.250 nan 0.000 0.450 176 E N 0.140 120.431 120.200 0.152 0.000 2.072 176 E HA -0.152 4.316 4.350 0.197 0.000 0.190 176 E C 1.836 178.564 176.600 0.213 0.000 0.982 176 E CA 0.683 57.173 56.400 0.151 0.000 0.803 176 E CB -0.125 29.648 29.700 0.123 0.000 0.755 176 E HN 0.435 nan 8.360 nan 0.000 0.453 177 F N 0.863 120.892 119.950 0.133 0.000 2.113 177 F HA -0.181 4.465 4.527 0.197 0.000 0.297 177 F C 2.188 178.149 175.800 0.268 0.000 1.103 177 F CA 1.475 59.595 58.000 0.199 0.000 1.248 177 F CB -0.545 38.536 39.000 0.135 0.000 0.999 177 F HN -0.055 nan 8.300 nan 0.000 0.475 178 V N 0.380 120.425 119.914 0.217 0.000 2.490 178 V HA -0.261 3.977 4.120 0.197 0.000 0.250 178 V C 1.897 178.096 176.094 0.176 0.000 1.061 178 V CA 2.682 65.073 62.300 0.152 0.000 1.064 178 V CB -0.650 31.316 31.823 0.239 0.000 0.670 178 V HN 0.342 nan 8.190 nan 0.000 0.461 179 D N -1.002 119.487 120.400 0.149 0.000 2.144 179 D HA -0.163 4.595 4.640 0.197 0.000 0.200 179 D C 1.848 178.198 176.300 0.083 0.000 0.978 179 D CA 1.890 55.968 54.000 0.130 0.000 0.833 179 D CB -0.280 40.583 40.800 0.104 0.000 0.961 179 D HN 0.768 nan 8.370 nan 0.000 0.470 180 Y N 0.065 120.318 120.300 -0.079 0.000 2.200 180 Y HA -0.256 4.412 4.550 0.196 0.000 0.290 180 Y C 2.197 177.971 175.900 -0.211 0.000 1.137 180 Y CA 1.190 59.206 58.100 -0.139 0.000 1.163 180 Y CB -0.750 37.606 38.460 -0.174 0.000 0.988 180 Y HN -0.041 nan 8.280 nan 0.000 0.518 181 Y N -0.174 119.659 120.300 -0.777 0.000 2.165 181 Y HA -0.297 4.371 4.550 0.197 0.000 0.286 181 Y C 1.265 176.748 175.900 -0.696 0.000 1.155 181 Y CA 2.088 59.626 58.100 -0.937 0.000 1.164 181 Y CB -0.701 37.264 38.460 -0.824 0.000 0.978 181 Y HN 0.227 nan 8.280 nan 0.000 0.513 182 Y N 0.049 120.199 120.300 -0.250 0.000 2.461 182 Y HA 0.158 4.826 4.550 0.198 0.000 0.277 182 Y C 1.257 177.025 175.900 -0.221 0.000 1.182 182 Y CA -0.028 57.947 58.100 -0.209 0.000 1.276 182 Y CB -0.421 37.998 38.460 -0.068 0.000 1.087 182 Y HN 0.017 nan 8.280 nan 0.000 0.519 183 S N -1.249 114.355 115.700 -0.160 0.000 2.669 183 S HA 0.602 5.190 4.470 0.197 0.000 0.270 183 S C 0.070 174.582 174.600 -0.145 0.000 1.225 183 S CA -0.449 57.684 58.200 -0.112 0.000 0.991 183 S CB 2.037 65.188 63.200 -0.082 0.000 0.987 183 S HN 0.090 nan 8.310 nan 0.000 0.552 184 T N -0.122 114.380 114.554 -0.087 0.000 3.193 184 T HA 0.556 5.024 4.350 0.197 0.000 0.332 184 T C -0.742 173.931 174.700 -0.045 0.000 1.208 184 T CA -0.105 61.947 62.100 -0.079 0.000 1.080 184 T CB 0.350 69.172 68.868 -0.075 0.000 1.180 184 T HN 1.121 nan 8.240 nan 0.000 0.469 185 N N 3.103 121.782 118.700 -0.035 0.000 2.455 185 N HA 0.480 5.338 4.740 0.197 0.000 0.280 185 N C 0.085 175.574 175.510 -0.035 0.000 1.055 185 N CA -0.554 52.471 53.050 -0.042 0.000 0.961 185 N CB 0.481 38.953 38.487 -0.026 0.000 1.121 185 N HN 0.723 nan 8.380 nan 0.000 0.476 186 R N 1.158 121.618 120.500 -0.067 0.000 2.446 186 R HA 0.204 4.662 4.340 0.197 0.000 0.314 186 R C 1.710 178.041 176.300 0.051 0.000 1.003 186 R CA 0.552 56.635 56.100 -0.029 0.000 1.018 186 R CB 0.470 30.693 30.300 -0.130 0.000 0.945 186 R HN 0.853 nan 8.270 nan 0.000 0.419 187 K N 4.329 124.786 120.400 0.096 0.000 2.021 187 K HA -0.048 4.390 4.320 0.197 0.000 0.205 187 K C 1.062 177.723 176.600 0.102 0.000 1.047 187 K CA 1.012 57.345 56.287 0.077 0.000 0.943 187 K CB -0.216 32.319 32.500 0.058 0.000 0.725 187 K HN 0.528 nan 8.250 nan 0.000 0.439 188 R N -0.532 120.059 120.500 0.151 0.000 2.577 188 R HA 0.510 4.968 4.340 0.197 0.000 0.269 188 R C -0.667 175.742 176.300 0.182 0.000 1.084 188 R CA -0.545 55.612 56.100 0.096 0.000 1.163 188 R CB 1.519 31.788 30.300 -0.052 0.000 1.100 188 R HN 0.114 nan 8.270 nan 0.000 0.547 189 V N 3.770 123.753 119.914 0.116 0.000 2.304 189 V HA 0.337 4.575 4.120 0.197 0.000 0.278 189 V C -0.518 175.657 176.094 0.135 0.000 1.018 189 V CA -0.462 61.943 62.300 0.174 0.000 0.814 189 V CB 0.668 32.572 31.823 0.134 0.000 1.021 189 V HN 0.463 nan 8.190 nan 0.000 0.440 190 L N 4.608 125.960 121.223 0.215 0.000 2.370 190 L HA 0.733 5.191 4.340 0.197 0.000 0.266 190 L C -0.621 176.502 176.870 0.423 0.000 1.002 190 L CA -0.664 54.283 54.840 0.177 0.000 0.818 190 L CB 2.449 44.440 42.059 -0.113 0.000 1.325 190 L HN 0.436 nan 8.230 nan 0.000 0.418 191 N N 0.527 119.378 118.700 0.253 0.000 2.262 191 N HA 0.615 5.473 4.740 0.197 0.000 0.295 191 N C -1.345 174.087 175.510 -0.130 0.000 1.161 191 N CA -0.459 52.689 53.050 0.164 0.000 0.767 191 N CB 2.920 41.461 38.487 0.090 0.000 1.499 191 N HN 0.173 nan 8.380 nan 0.000 0.476 192 V N 1.107 120.845 119.914 -0.292 0.000 2.350 192 V HA 0.418 4.656 4.120 0.197 0.000 0.285 192 V C 0.331 176.334 176.094 -0.151 0.000 1.014 192 V CA -0.420 61.655 62.300 -0.374 0.000 0.831 192 V CB 1.059 32.492 31.823 -0.651 0.000 1.000 192 V HN 0.978 nan 8.190 nan 0.000 0.433 193 T N -0.305 114.194 114.554 -0.092 0.000 3.209 193 T HA 0.185 4.653 4.350 0.197 0.000 0.295 193 T C 0.563 175.246 174.700 -0.028 0.000 0.977 193 T CA -0.174 61.903 62.100 -0.038 0.000 0.922 193 T CB -0.166 68.675 68.868 -0.044 0.000 1.152 193 T HN 0.399 nan 8.240 nan 0.000 0.527 194 N N 0.839 119.548 118.700 0.015 0.000 2.299 194 N HA 0.244 5.103 4.740 0.197 0.000 0.246 194 N C -0.642 175.024 175.510 0.259 0.000 1.254 194 N CA -0.477 52.631 53.050 0.097 0.000 0.879 194 N CB 0.389 38.892 38.487 0.026 0.000 1.214 194 N HN 0.314 nan 8.380 nan 0.000 0.510 195 L N 1.534 122.910 121.223 0.256 0.000 2.334 195 L HA 0.407 4.865 4.340 0.197 0.000 0.286 195 L C -0.121 176.911 176.870 0.269 0.000 1.108 195 L CA 0.034 54.999 54.840 0.209 0.000 0.875 195 L CB 0.059 42.190 42.059 0.120 0.000 1.246 195 L HN 0.016 nan 8.230 nan 0.000 0.439 196 E N 4.445 124.688 120.200 0.072 0.000 2.167 196 E HA 0.101 4.570 4.350 0.197 0.000 0.284 196 E C -0.404 176.160 176.600 -0.060 0.000 1.016 196 E CA -0.247 55.990 56.400 -0.273 0.000 0.817 196 E CB 0.654 30.021 29.700 -0.555 0.000 1.080 196 E HN 0.581 nan 8.360 nan 0.000 0.397 197 F N 1.772 121.643 119.950 -0.131 0.000 2.698 197 F HA 0.235 4.880 4.527 0.197 0.000 0.304 197 F C 1.279 177.034 175.800 -0.075 0.000 1.108 197 F CA -0.362 57.607 58.000 -0.052 0.000 1.263 197 F CB -0.073 38.945 39.000 0.030 0.000 1.013 197 F HN 0.232 nan 8.300 nan 0.000 0.532 198 S N -0.530 114.926 115.700 -0.408 0.000 2.555 198 S HA -0.168 4.421 4.470 0.197 0.000 0.230 198 S C 0.935 175.442 174.600 -0.156 0.000 0.978 198 S CA 0.816 58.812 58.200 -0.340 0.000 0.934 198 S CB -0.680 62.311 63.200 -0.348 0.000 0.766 198 S HN 0.618 nan 8.310 nan 0.000 0.533 199 D N 1.598 121.945 120.400 -0.088 0.000 2.615 199 D HA 0.136 4.894 4.640 0.197 0.000 0.236 199 D C 0.494 176.798 176.300 0.007 0.000 1.233 199 D CA -0.047 53.928 54.000 -0.042 0.000 0.829 199 D CB -0.146 40.630 40.800 -0.039 0.000 1.024 199 D HN 0.480 nan 8.370 nan 0.000 0.490 200 T N -3.659 110.920 114.554 0.041 0.000 2.864 200 T HA 0.448 4.916 4.350 0.197 0.000 0.289 200 T C 1.078 175.804 174.700 0.042 0.000 1.082 200 T CA -0.893 61.252 62.100 0.074 0.000 1.009 200 T CB 2.050 71.010 68.868 0.153 0.000 1.234 200 T HN -0.128 nan 8.240 nan 0.000 0.526 201 R N -0.211 120.315 120.500 0.042 0.000 2.152 201 R HA 0.069 4.527 4.340 0.197 0.000 0.232 201 R C 2.300 178.474 176.300 -0.209 0.000 1.117 201 R CA 1.317 57.402 56.100 -0.025 0.000 0.981 201 R CB -0.461 29.896 30.300 0.095 0.000 0.870 201 R HN 0.614 nan 8.270 nan 0.000 0.451 202 M N 0.583 120.138 119.600 -0.074 0.000 2.460 202 M HA -0.105 4.493 4.480 0.197 0.000 0.263 202 M C 2.058 178.335 176.300 -0.039 0.000 1.071 202 M CA 0.984 56.155 55.300 -0.216 0.000 1.096 202 M CB 0.059 32.666 32.600 0.012 0.000 1.408 202 M HN 0.122 nan 8.290 nan 0.000 0.463 203 S N 0.149 115.907 115.700 0.098 0.000 2.374 203 S HA -0.171 4.417 4.470 0.197 0.000 0.227 203 S C 1.855 176.405 174.600 -0.084 0.000 1.037 203 S CA 2.048 60.275 58.200 0.045 0.000 1.024 203 S CB -0.336 62.819 63.200 -0.075 0.000 0.861 203 S HN 0.785 nan 8.310 nan 0.000 0.456 204 S N -0.023 115.541 115.700 -0.226 0.000 2.474 204 S HA 0.020 4.608 4.470 0.197 0.000 0.235 204 S C 1.261 175.823 174.600 -0.065 0.000 0.997 204 S CA 0.583 58.667 58.200 -0.192 0.000 0.949 204 S CB -0.642 62.428 63.200 -0.216 0.000 0.766 204 S HN 0.514 nan 8.310 nan 0.000 0.517 205 F N 1.643 121.496 119.950 -0.161 0.000 2.789 205 F HA 0.426 5.071 4.527 0.196 0.000 0.300 205 F C 0.538 176.135 175.800 -0.338 0.000 1.132 205 F CA -1.133 56.690 58.000 -0.294 0.000 1.404 205 F CB -0.251 38.474 39.000 -0.459 0.000 1.114 205 F HN 0.035 nan 8.300 nan 0.000 0.584 206 V N 0.177 120.047 119.914 -0.073 0.000 2.577 206 V HA 0.438 4.677 4.120 0.197 0.000 0.303 206 V C -0.891 175.117 176.094 -0.144 0.000 1.042 206 V CA -0.827 61.368 62.300 -0.175 0.000 0.872 206 V CB 2.392 34.120 31.823 -0.157 0.000 0.998 206 V HN -0.127 nan 8.190 nan 0.000 0.423 207 E N 6.504 126.581 120.200 -0.205 0.000 2.224 207 E HA 0.608 5.076 4.350 0.197 0.000 0.265 207 E C -2.866 173.512 176.600 -0.370 0.000 0.878 207 E CA -2.193 54.071 56.400 -0.227 0.000 0.759 207 E CB 2.580 32.157 29.700 -0.206 0.000 1.164 207 E HN 0.364 nan 8.360 nan 0.000 0.414 208 P HA 0.137 nan 4.420 nan 0.000 0.268 208 P C -2.525 174.337 177.300 -0.730 0.000 1.208 208 P CA -0.991 61.605 63.100 -0.840 0.000 0.777 208 P CB -0.041 31.366 31.700 -0.488 0.000 0.875 209 P HA -0.040 nan 4.420 nan 0.000 0.268 209 P C 0.364 177.433 177.300 -0.385 0.000 1.208 209 P CA 0.433 63.231 63.100 -0.504 0.000 0.777 209 P CB 0.283 31.769 31.700 -0.358 0.000 0.875 210 D N 1.165 121.394 120.400 -0.284 0.000 2.149 210 D HA -0.163 4.595 4.640 0.197 0.000 0.198 210 D C 1.597 177.751 176.300 -0.243 0.000 0.990 210 D CA 1.201 55.059 54.000 -0.236 0.000 0.839 210 D CB -0.444 40.243 40.800 -0.188 0.000 0.948 210 D HN 0.269 nan 8.370 nan 0.000 0.460 211 I N 0.334 120.741 120.570 -0.272 0.000 2.315 211 I HA -0.194 4.095 4.170 0.197 0.000 0.248 211 I C 2.040 177.952 176.117 -0.342 0.000 1.117 211 I CA 0.836 61.958 61.300 -0.296 0.000 1.404 211 I CB -0.059 37.710 38.000 -0.384 0.000 1.071 211 I HN -0.183 nan 8.210 nan 0.000 0.419 212 V N 0.537 120.194 119.914 -0.428 0.000 2.427 212 V HA -0.260 3.978 4.120 0.197 0.000 0.248 212 V C 2.461 178.293 176.094 -0.437 0.000 1.051 212 V CA 1.824 63.716 62.300 -0.680 0.000 1.048 212 V CB -0.847 30.534 31.823 -0.736 0.000 0.666 212 V HN 0.383 nan 8.190 nan 0.000 0.456 213 K N 0.011 120.230 120.400 -0.302 0.000 2.097 213 K HA -0.114 4.324 4.320 0.197 0.000 0.205 213 K C 2.222 178.736 176.600 -0.144 0.000 1.050 213 K CA 1.091 57.262 56.287 -0.193 0.000 0.938 213 K CB -0.151 32.241 32.500 -0.179 0.000 0.718 213 K HN 0.417 nan 8.250 nan 0.000 0.442 214 K N 0.679 120.989 120.400 -0.150 0.000 2.097 214 K HA -0.044 4.394 4.320 0.197 0.000 0.205 214 K C 2.026 178.601 176.600 -0.042 0.000 1.050 214 K CA 0.924 57.153 56.287 -0.098 0.000 0.938 214 K CB 0.026 32.465 32.500 -0.101 0.000 0.718 214 K HN 0.101 nan 8.250 nan 0.000 0.442 215 L N 0.694 121.893 121.223 -0.040 0.000 2.209 215 L HA -0.004 4.454 4.340 0.197 0.000 0.207 215 L C 1.304 178.333 176.870 0.265 0.000 1.094 215 L CA -0.055 54.857 54.840 0.120 0.000 0.790 215 L CB -0.080 42.062 42.059 0.139 0.000 0.932 215 L HN 0.028 nan 8.230 nan 0.000 0.447 216 S N -0.417 115.391 115.700 0.180 0.000 2.544 216 S HA -0.116 4.472 4.470 0.197 0.000 0.290 216 S C 0.850 175.640 174.600 0.316 0.000 1.276 216 S CA -0.389 57.993 58.200 0.303 0.000 1.075 216 S CB 0.273 63.578 63.200 0.175 0.000 0.849 216 S HN 0.207 nan 8.310 nan 0.000 0.494 217 W N 4.210 125.650 121.300 0.233 0.000 2.355 217 W HA -0.082 4.704 4.660 0.209 0.000 0.309 217 W C 2.319 178.954 176.519 0.195 0.000 1.206 217 W CA 0.597 58.070 57.345 0.215 0.000 1.284 217 W CB -1.537 28.142 29.460 0.366 0.000 1.145 217 W HN 0.603 nan 8.180 nan 0.000 0.502 218 V N 0.249 120.469 119.914 0.509 0.000 2.261 218 V HA -0.305 3.933 4.120 0.197 0.000 0.246 218 V C 2.206 178.415 176.094 0.191 0.000 1.047 218 V CA 2.437 64.971 62.300 0.391 0.000 1.015 218 V CB -1.020 30.936 31.823 0.221 0.000 0.642 218 V HN 0.047 nan 8.190 nan 0.000 0.446 219 E N 0.639 120.898 120.200 0.098 0.000 2.097 219 E HA -0.225 4.243 4.350 0.197 0.000 0.196 219 E C 1.989 178.548 176.600 -0.068 0.000 1.000 219 E CA 1.983 58.382 56.400 -0.002 0.000 0.804 219 E CB -0.220 29.463 29.700 -0.027 0.000 0.740 219 E HN 0.629 nan 8.360 nan 0.000 0.454 220 N N -1.570 117.008 118.700 -0.203 0.000 2.402 220 N HA -0.047 4.811 4.740 0.197 0.000 0.174 220 N C 0.603 175.929 175.510 -0.308 0.000 1.027 220 N CA 0.819 53.609 53.050 -0.433 0.000 0.891 220 N CB 0.219 38.158 38.487 -0.914 0.000 1.016 220 N HN 0.271 nan 8.380 nan 0.000 0.439 221 Y N -1.778 118.562 120.300 0.066 0.000 2.453 221 Y HA 0.248 4.914 4.550 0.193 0.000 0.247 221 Y C 0.336 176.190 175.900 -0.077 0.000 1.124 221 Y CA -1.141 56.960 58.100 0.002 0.000 1.243 221 Y CB 0.003 38.459 38.460 -0.007 0.000 1.213 221 Y HN 0.055 nan 8.280 nan 0.000 0.523 222 W N 5.536 126.767 121.300 -0.115 0.000 2.342 222 W HA 0.378 5.154 4.660 0.194 0.000 0.310 222 W C -2.800 173.536 176.519 -0.305 0.000 1.128 222 W CA -3.056 54.041 57.345 -0.412 0.000 1.322 222 W CB 0.934 30.330 29.460 -0.108 0.000 1.251 222 W HN -0.028 nan 8.180 nan 0.000 0.439 223 P HA -0.035 nan 4.420 nan 0.000 0.264 223 P C 0.222 177.606 177.300 0.139 0.000 1.193 223 P CA 0.689 63.774 63.100 -0.026 0.000 0.763 223 P CB 0.856 32.506 31.700 -0.083 0.000 0.810 224 D N 0.928 121.390 120.400 0.103 0.000 2.263 224 D HA -0.152 4.606 4.640 0.197 0.000 0.208 224 D C 0.816 177.179 176.300 0.106 0.000 0.971 224 D CA 1.117 55.177 54.000 0.099 0.000 0.867 224 D CB -0.241 40.589 40.800 0.050 0.000 0.929 224 D HN 0.504 nan 8.370 nan 0.000 0.492 225 D N 0.067 120.528 120.400 0.101 0.000 2.427 225 D HA 0.179 4.937 4.640 0.197 0.000 0.224 225 D C 0.289 176.664 176.300 0.126 0.000 1.157 225 D CA -0.426 53.633 54.000 0.098 0.000 0.828 225 D CB -0.466 40.379 40.800 0.075 0.000 0.974 225 D HN 0.056 nan 8.370 nan 0.000 0.498 226 A N 0.378 123.304 122.820 0.176 0.000 2.466 226 A HA 0.300 4.739 4.320 0.197 0.000 0.238 226 A C 1.277 178.980 177.584 0.197 0.000 1.074 226 A CA -0.307 51.850 52.037 0.201 0.000 0.774 226 A CB 0.271 19.432 19.000 0.268 0.000 1.015 226 A HN 0.300 nan 8.150 nan 0.000 0.498 227 L N 0.856 122.166 121.223 0.144 0.000 2.375 227 L HA 0.114 4.572 4.340 0.197 0.000 0.215 227 L C 0.258 177.214 176.870 0.142 0.000 1.108 227 L CA 0.254 55.158 54.840 0.108 0.000 0.830 227 L CB -0.570 41.514 42.059 0.041 0.000 0.959 227 L HN 0.515 nan 8.230 nan 0.000 0.457 228 L N 0.662 122.011 121.223 0.211 0.000 2.326 228 L HA 0.426 4.885 4.340 0.197 0.000 0.278 228 L C 0.572 177.718 176.870 0.461 0.000 1.092 228 L CA -0.583 54.433 54.840 0.293 0.000 0.810 228 L CB 1.156 43.386 42.059 0.285 0.000 1.153 228 L HN -0.019 nan 8.230 nan 0.000 0.439 229 A N 3.911 126.906 122.820 0.292 0.000 2.440 229 A HA 0.229 4.667 4.320 0.197 0.000 0.251 229 A C 0.106 177.700 177.584 0.015 0.000 1.089 229 A CA -0.379 51.748 52.037 0.151 0.000 0.779 229 A CB 0.027 19.061 19.000 0.056 0.000 1.022 229 A HN 0.721 nan 8.150 nan 0.000 0.492 230 K N 2.176 122.363 120.400 -0.355 0.000 2.469 230 K HA 0.133 4.572 4.320 0.197 0.000 0.274 230 K C -2.376 173.901 176.600 -0.539 0.000 0.983 230 K CA -0.791 54.900 56.287 -0.992 0.000 0.974 230 K CB -0.104 31.881 32.500 -0.858 0.000 0.913 230 K HN 0.432 nan 8.250 nan 0.000 0.493 231 P HA -0.037 nan 4.420 nan 0.000 0.263 231 P C -0.849 176.281 177.300 -0.283 0.000 1.195 231 P CA 0.265 63.194 63.100 -0.285 0.000 0.762 231 P CB 0.370 31.915 31.700 -0.259 0.000 0.799 232 K N 3.443 123.708 120.400 -0.226 0.000 2.333 232 K HA 0.208 4.646 4.320 0.197 0.000 0.241 232 K C 0.318 176.779 176.600 -0.232 0.000 1.193 232 K CA -0.196 55.961 56.287 -0.217 0.000 1.142 232 K CB -0.462 31.937 32.500 -0.170 0.000 1.731 232 K HN 0.320 nan 8.250 nan 0.000 0.344 233 V N -1.028 118.762 119.914 -0.206 0.000 3.329 233 V HA 0.080 4.318 4.120 0.197 0.000 0.317 233 V C 0.948 177.105 176.094 0.105 0.000 1.495 233 V CA 0.294 62.585 62.300 -0.015 0.000 1.105 233 V CB 0.030 31.798 31.823 -0.091 0.000 0.985 233 V HN 0.480 nan 8.190 nan 0.000 0.475 234 T N -2.484 112.019 114.554 -0.085 0.000 3.057 234 T HA 0.297 4.765 4.350 0.197 0.000 0.254 234 T C 0.626 175.321 174.700 -0.009 0.000 1.094 234 T CA 0.388 62.515 62.100 0.045 0.000 1.088 234 T CB -0.079 68.791 68.868 0.004 0.000 0.934 234 T HN 0.521 nan 8.240 nan 0.000 0.497 235 K N 0.851 121.054 120.400 -0.327 0.000 2.656 235 K HA 0.433 4.871 4.320 0.197 0.000 0.241 235 K C -1.950 174.314 176.600 -0.560 0.000 0.967 235 K CA -0.557 55.447 56.287 -0.471 0.000 0.946 235 K CB 1.477 33.401 32.500 -0.960 0.000 1.164 235 K HN 0.209 nan 8.250 nan 0.000 0.459 236 Y N 0.425 120.752 120.300 0.044 0.000 2.409 236 Y HA 0.378 5.046 4.550 0.197 0.000 0.339 236 Y C -0.021 176.163 175.900 0.472 0.000 1.033 236 Y CA -0.882 57.354 58.100 0.227 0.000 1.094 236 Y CB 1.678 40.195 38.460 0.095 0.000 1.210 236 Y HN 0.492 nan 8.280 nan 0.000 0.456 237 C N 5.812 125.453 119.300 0.568 0.000 2.298 237 C HA 0.772 5.350 4.460 0.197 0.000 0.323 237 C C -0.936 174.081 174.990 0.045 0.000 1.284 237 C CA -0.890 58.250 59.018 0.203 0.000 1.577 237 C CB -1.400 26.357 27.740 0.028 0.000 2.249 237 C HN 0.767 nan 8.230 nan 0.000 0.497 238 L N 7.460 128.620 121.223 -0.105 0.000 2.305 238 L HA 0.607 5.065 4.340 0.197 0.000 0.284 238 L C -0.300 176.517 176.870 -0.089 0.000 1.013 238 L CA -0.256 54.548 54.840 -0.060 0.000 0.819 238 L CB 1.231 43.280 42.059 -0.016 0.000 1.227 238 L HN 0.542 nan 8.230 nan 0.000 0.417 239 I N 2.792 123.328 120.570 -0.057 0.000 2.382 239 I HA 0.392 4.680 4.170 0.197 0.000 0.285 239 I C -0.792 175.407 176.117 0.136 0.000 1.007 239 I CA -0.293 61.003 61.300 -0.007 0.000 1.142 239 I CB 1.436 39.417 38.000 -0.032 0.000 1.289 239 I HN 0.576 nan 8.210 nan 0.000 0.453 240 C N 5.772 125.179 119.300 0.179 0.000 2.455 240 C HA 0.593 5.171 4.460 0.197 0.000 0.320 240 C C 0.418 175.581 174.990 0.289 0.000 1.226 240 C CA -0.874 58.282 59.018 0.230 0.000 1.569 240 C CB 1.440 29.265 27.740 0.142 0.000 2.200 240 C HN 0.601 nan 8.230 nan 0.000 0.491 241 V N 0.822 120.914 119.914 0.297 0.000 2.785 241 V HA 0.445 4.683 4.120 0.197 0.000 0.300 241 V C 0.329 176.490 176.094 0.113 0.000 1.062 241 V CA -0.796 61.607 62.300 0.171 0.000 1.029 241 V CB 0.642 32.534 31.823 0.114 0.000 1.024 241 V HN 0.957 nan 8.190 nan 0.000 0.477 242 K N 2.273 122.704 120.400 0.051 0.000 2.578 242 K HA -0.134 4.305 4.320 0.197 0.000 0.279 242 K C 0.272 176.914 176.600 0.071 0.000 0.983 242 K CA 1.334 57.649 56.287 0.047 0.000 1.078 242 K CB -0.259 32.245 32.500 0.007 0.000 0.852 242 K HN 1.025 nan 8.250 nan 0.000 0.490 243 D N 0.818 121.269 120.400 0.085 0.000 3.041 243 D HA -0.166 4.592 4.640 0.197 0.000 0.220 243 D C -0.393 175.996 176.300 0.147 0.000 1.157 243 D CA 1.551 55.614 54.000 0.105 0.000 0.876 243 D CB -1.471 39.377 40.800 0.080 0.000 1.107 243 D HN 0.624 nan 8.370 nan 0.000 0.422 244 S N -0.377 115.418 115.700 0.157 0.000 2.632 244 S HA 0.586 5.174 4.470 0.197 0.000 0.271 244 S C -0.490 174.257 174.600 0.245 0.000 1.260 244 S CA -0.670 57.640 58.200 0.184 0.000 1.010 244 S CB 2.469 65.766 63.200 0.161 0.000 0.965 244 S HN 0.257 nan 8.310 nan 0.000 0.534 245 Y N 0.440 120.791 120.300 0.084 0.000 2.396 245 Y HA 0.475 5.143 4.550 0.197 0.000 0.332 245 Y C -0.992 174.933 175.900 0.042 0.000 1.034 245 Y CA -0.431 57.724 58.100 0.091 0.000 1.057 245 Y CB 1.845 40.404 38.460 0.164 0.000 1.220 245 Y HN 0.816 nan 8.280 nan 0.000 0.440 246 T N 6.127 120.356 114.554 -0.542 0.000 2.758 246 T HA 0.189 4.657 4.350 0.197 0.000 0.285 246 T C -0.794 173.383 174.700 -0.872 0.000 0.981 246 T CA -0.454 61.334 62.100 -0.522 0.000 0.965 246 T CB 0.715 69.415 68.868 -0.280 0.000 0.927 246 T HN 0.580 nan 8.240 nan 0.000 0.448 247 D N 1.149 121.202 120.400 -0.578 0.000 2.377 247 D HA 0.240 4.998 4.640 0.197 0.000 0.245 247 D C -0.036 176.268 176.300 0.006 0.000 1.196 247 D CA -0.815 53.012 54.000 -0.289 0.000 0.962 247 D CB 0.473 41.410 40.800 0.228 0.000 1.127 247 D HN 0.279 nan 8.370 nan 0.000 0.471 248 F N 1.926 122.025 119.950 0.249 0.000 2.607 248 F HA 0.129 4.771 4.527 0.192 0.000 0.374 248 F C 1.083 177.044 175.800 0.268 0.000 1.104 248 F CA 0.816 58.893 58.000 0.129 0.000 1.296 248 F CB 0.231 39.184 39.000 -0.079 0.000 1.085 248 F HN 0.257 nan 8.300 nan 0.000 0.584 249 H N 1.673 120.738 119.070 -0.010 0.000 3.003 249 H HA 0.495 5.173 4.556 0.204 0.000 0.327 249 H C -1.612 173.520 175.328 -0.327 0.000 1.353 249 H CA -1.188 54.830 56.048 -0.050 0.000 1.142 249 H CB 0.688 30.411 29.762 -0.064 0.000 1.864 249 H HN 0.484 nan 8.280 nan 0.000 0.529 250 I N 1.751 122.156 120.570 -0.276 0.000 2.392 250 I HA 0.116 4.404 4.170 0.197 0.000 0.295 250 I C -0.089 176.056 176.117 0.046 0.000 0.985 250 I CA -0.657 60.518 61.300 -0.209 0.000 1.221 250 I CB 1.407 39.276 38.000 -0.218 0.000 1.366 250 I HN 0.408 nan 8.210 nan 0.000 0.467 251 D N 3.783 124.257 120.400 0.123 0.000 2.399 251 D HA 0.003 4.761 4.640 0.197 0.000 0.241 251 D C 0.242 176.624 176.300 0.135 0.000 1.133 251 D CA 0.264 54.383 54.000 0.198 0.000 0.890 251 D CB 1.037 42.021 40.800 0.306 0.000 1.201 251 D HN 0.391 nan 8.370 nan 0.000 0.432 252 S N 0.169 115.938 115.700 0.115 0.000 2.558 252 S HA 0.275 4.863 4.470 0.197 0.000 0.288 252 S C 1.361 176.073 174.600 0.186 0.000 1.318 252 S CA 0.665 58.954 58.200 0.147 0.000 1.056 252 S CB 0.189 63.494 63.200 0.174 0.000 0.853 252 S HN 0.671 nan 8.310 nan 0.000 0.505 253 G N 2.895 111.713 108.800 0.030 0.000 2.166 253 G HA2 -0.159 3.919 3.960 0.197 0.000 0.260 253 G HA3 -0.159 3.919 3.960 0.197 0.000 0.260 253 G C 1.182 175.998 174.900 -0.139 0.000 0.986 253 G CA 0.631 45.562 45.100 -0.282 0.000 0.683 253 G HN 2.220 nan 8.290 nan 0.000 0.527 254 G N -1.020 107.762 108.800 -0.029 0.000 2.225 254 G HA2 0.143 4.222 3.960 0.197 0.000 0.267 254 G HA3 0.143 4.222 3.960 0.197 0.000 0.267 254 G C 0.807 175.691 174.900 -0.027 0.000 1.024 254 G CA 1.170 46.263 45.100 -0.013 0.000 0.784 254 G HN 2.329 nan 8.290 nan 0.000 0.507 255 A N -0.252 122.595 122.820 0.045 0.000 2.445 255 A HA 0.700 5.138 4.320 0.197 0.000 0.242 255 A C 0.996 178.589 177.584 0.015 0.000 1.075 255 A CA 0.878 52.949 52.037 0.056 0.000 0.777 255 A CB 0.462 19.680 19.000 0.363 0.000 1.013 255 A HN 0.987 nan 8.150 nan 0.000 0.493 256 S N -0.303 115.260 115.700 -0.229 0.000 2.652 256 S HA 0.667 5.255 4.470 0.197 0.000 0.270 256 S C 0.226 174.716 174.600 -0.183 0.000 1.243 256 S CA 0.158 58.183 58.200 -0.290 0.000 0.999 256 S CB 1.355 64.304 63.200 -0.418 0.000 0.973 256 S HN 1.399 nan 8.310 nan 0.000 0.544 257 A N 1.707 124.588 122.820 0.102 0.000 2.475 257 A HA 0.744 5.182 4.320 0.197 0.000 0.301 257 A C -1.216 176.587 177.584 0.365 0.000 1.059 257 A CA -0.941 51.184 52.037 0.146 0.000 0.710 257 A CB 1.139 20.077 19.000 -0.103 0.000 1.288 257 A HN 0.846 nan 8.150 nan 0.000 0.408 258 W N 0.679 122.070 121.300 0.152 0.000 2.606 258 W HA 0.718 5.492 4.660 0.189 0.000 0.332 258 W C -2.090 174.360 176.519 -0.115 0.000 1.052 258 W CA -1.178 56.027 57.345 -0.233 0.000 1.223 258 W CB 0.778 30.010 29.460 -0.381 0.000 1.383 258 W HN 0.736 nan 8.180 nan 0.000 0.524 259 Y N 3.574 123.768 120.300 -0.176 0.000 2.315 259 Y HA 0.243 4.911 4.550 0.197 0.000 0.324 259 Y C -1.145 174.786 175.900 0.052 0.000 1.062 259 Y CA -0.701 57.323 58.100 -0.127 0.000 1.159 259 Y CB 0.984 39.367 38.460 -0.129 0.000 1.145 259 Y HN 0.634 nan 8.280 nan 0.000 0.442 260 H N 6.123 125.172 119.070 -0.035 0.000 2.539 260 H HA 0.475 5.148 4.556 0.195 0.000 0.332 260 H C -1.446 173.911 175.328 0.049 0.000 1.031 260 H CA -0.493 55.624 56.048 0.115 0.000 1.206 260 H CB 1.572 31.492 29.762 0.263 0.000 1.446 260 H HN 0.532 nan 8.280 nan 0.000 0.496 261 V N 7.970 127.689 119.914 -0.326 0.000 2.389 261 V HA -0.048 4.190 4.120 0.197 0.000 0.264 261 V C 1.245 177.164 176.094 -0.291 0.000 1.049 261 V CA -0.007 62.182 62.300 -0.185 0.000 0.932 261 V CB 0.979 32.795 31.823 -0.012 0.000 1.011 261 V HN 0.705 nan 8.190 nan 0.000 0.475 262 L N 4.695 125.878 121.223 -0.067 0.000 2.162 262 L HA 0.287 4.745 4.340 0.197 0.000 0.205 262 L C 0.883 177.780 176.870 0.046 0.000 1.086 262 L CA 1.653 56.540 54.840 0.078 0.000 0.778 262 L CB 0.034 42.199 42.059 0.176 0.000 0.928 262 L HN 0.418 nan 8.230 nan 0.000 0.446 263 K N -0.695 119.722 120.400 0.028 0.000 2.565 263 K HA 0.536 4.974 4.320 0.197 0.000 0.251 263 K C -0.237 176.398 176.600 0.059 0.000 0.956 263 K CA 0.225 56.548 56.287 0.060 0.000 0.809 263 K CB 1.527 34.085 32.500 0.096 0.000 1.267 263 K HN 0.237 nan 8.250 nan 0.000 0.438 264 G N 2.720 111.557 108.800 0.062 0.000 2.481 264 G HA2 -0.212 3.866 3.960 0.197 0.000 0.230 264 G HA3 -0.212 3.866 3.960 0.197 0.000 0.230 264 G C -1.052 173.879 174.900 0.051 0.000 1.210 264 G CA 0.326 45.463 45.100 0.061 0.000 0.936 264 G HN 0.749 nan 8.290 nan 0.000 0.583 265 E N -1.060 119.174 120.200 0.058 0.000 2.416 265 E HA 0.737 5.205 4.350 0.197 0.000 0.280 265 E C -1.651 174.985 176.600 0.061 0.000 1.055 265 E CA -1.241 55.195 56.400 0.060 0.000 0.825 265 E CB 1.875 31.603 29.700 0.045 0.000 1.312 265 E HN 0.431 nan 8.360 nan 0.000 0.452 266 K N 0.998 121.437 120.400 0.065 0.000 2.482 266 K HA 0.416 4.855 4.320 0.197 0.000 0.251 266 K C -1.433 175.139 176.600 -0.047 0.000 0.936 266 K CA -0.710 55.570 56.287 -0.013 0.000 0.791 266 K CB 2.389 34.892 32.500 0.005 0.000 1.213 266 K HN 0.678 nan 8.250 nan 0.000 0.428 267 T N 3.636 118.091 114.554 -0.164 0.000 2.749 267 T HA 0.480 4.948 4.350 0.197 0.000 0.287 267 T C -0.274 174.164 174.700 -0.436 0.000 0.970 267 T CA -0.307 61.656 62.100 -0.228 0.000 0.980 267 T CB 0.047 68.766 68.868 -0.249 0.000 0.924 267 T HN 0.192 nan 8.240 nan 0.000 0.456 268 F N 2.435 122.153 119.950 -0.387 0.000 2.420 268 F HA 0.440 5.089 4.527 0.204 0.000 0.342 268 F C -0.229 175.314 175.800 -0.427 0.000 1.113 268 F CA -1.016 56.801 58.000 -0.306 0.000 1.059 268 F CB 1.029 39.877 39.000 -0.254 0.000 1.128 268 F HN 0.523 nan 8.300 nan 0.000 0.475 269 Y N 4.316 124.710 120.300 0.156 0.000 2.434 269 Y HA 0.490 5.157 4.550 0.195 0.000 0.341 269 Y C -0.411 175.720 175.900 0.386 0.000 0.965 269 Y CA -0.721 57.475 58.100 0.160 0.000 1.205 269 Y CB 0.621 39.122 38.460 0.068 0.000 1.121 269 Y HN 0.317 nan 8.280 nan 0.000 0.507 270 L N 5.529 127.058 121.223 0.510 0.000 2.282 270 L HA 0.563 5.021 4.340 0.197 0.000 0.288 270 L C -0.503 176.764 176.870 0.661 0.000 1.033 270 L CA -0.474 54.731 54.840 0.608 0.000 0.807 270 L CB 1.238 43.591 42.059 0.489 0.000 1.209 270 L HN 0.555 nan 8.230 nan 0.000 0.423 271 I N 3.475 124.367 120.570 0.536 0.000 2.406 271 I HA 0.359 4.648 4.170 0.197 0.000 0.290 271 I C 0.227 176.213 176.117 -0.217 0.000 0.999 271 I CA -0.650 60.772 61.300 0.203 0.000 1.124 271 I CB 1.835 39.888 38.000 0.087 0.000 1.289 271 I HN 0.609 nan 8.210 nan 0.000 0.441 272 R N 8.505 128.695 120.500 -0.518 0.000 2.570 272 R HA 0.138 4.597 4.340 0.197 0.000 0.277 272 R C -1.936 173.945 176.300 -0.699 0.000 1.039 272 R CA -0.857 54.549 56.100 -1.156 0.000 1.065 272 R CB 0.622 30.548 30.300 -0.624 0.000 0.964 272 R HN 0.289 nan 8.270 nan 0.000 0.428 273 P HA 0.097 nan 4.420 nan 0.000 0.226 273 P C -0.810 176.345 177.300 -0.243 0.000 1.758 273 P CA -0.076 62.785 63.100 -0.398 0.000 0.896 273 P CB 0.225 31.707 31.700 -0.364 0.000 1.784 274 A N 0.600 123.293 122.820 -0.212 0.000 2.483 274 A HA 0.122 4.560 4.320 0.197 0.000 0.238 274 A C 1.969 179.510 177.584 -0.072 0.000 1.070 274 A CA 0.167 52.134 52.037 -0.117 0.000 0.770 274 A CB -0.009 18.933 19.000 -0.096 0.000 1.008 274 A HN 0.276 nan 8.150 nan 0.000 0.497 275 S N 1.634 117.307 115.700 -0.045 0.000 2.365 275 S HA -0.202 4.386 4.470 0.197 0.000 0.225 275 S C 2.102 176.699 174.600 -0.005 0.000 1.039 275 S CA 2.197 60.385 58.200 -0.022 0.000 1.033 275 S CB -0.516 62.676 63.200 -0.014 0.000 0.887 275 S HN 1.268 nan 8.310 nan 0.000 0.447 276 A N 1.553 124.368 122.820 -0.008 0.000 1.972 276 A HA -0.106 4.332 4.320 0.197 0.000 0.219 276 A C 1.985 179.586 177.584 0.028 0.000 1.169 276 A CA 1.775 53.815 52.037 0.005 0.000 0.635 276 A CB -0.824 18.170 19.000 -0.010 0.000 0.810 276 A HN 0.604 nan 8.150 nan 0.000 0.446 277 N N 0.168 118.873 118.700 0.009 0.000 2.084 277 N HA -0.090 4.769 4.740 0.197 0.000 0.190 277 N C 1.583 177.180 175.510 0.145 0.000 1.030 277 N CA 1.495 54.578 53.050 0.054 0.000 0.849 277 N CB -0.461 38.009 38.487 -0.029 0.000 1.012 277 N HN 0.560 nan 8.380 nan 0.000 0.423 278 I N 0.529 121.140 120.570 0.067 0.000 2.163 278 I HA -0.261 4.027 4.170 0.197 0.000 0.243 278 I C 2.078 178.288 176.117 0.156 0.000 1.085 278 I CA 0.965 62.326 61.300 0.101 0.000 1.347 278 I CB -0.210 37.812 38.000 0.036 0.000 1.044 278 I HN 0.037 nan 8.210 nan 0.000 0.408 279 S N 0.632 116.393 115.700 0.101 0.000 2.368 279 S HA -0.115 4.473 4.470 0.197 0.000 0.225 279 S C 1.988 176.660 174.600 0.121 0.000 1.030 279 S CA 1.193 59.444 58.200 0.086 0.000 0.999 279 S CB -0.332 62.900 63.200 0.052 0.000 0.844 279 S HN 0.325 nan 8.310 nan 0.000 0.459 280 L N -0.146 121.184 121.223 0.179 0.000 2.046 280 L HA -0.141 4.317 4.340 0.197 0.000 0.208 280 L C 2.377 179.465 176.870 0.363 0.000 1.077 280 L CA 1.640 56.643 54.840 0.272 0.000 0.747 280 L CB -0.616 41.613 42.059 0.283 0.000 0.896 280 L HN 0.367 nan 8.230 nan 0.000 0.432 281 Y N 1.070 121.452 120.300 0.136 0.000 2.128 281 Y HA -0.326 4.348 4.550 0.206 0.000 0.284 281 Y C 2.590 178.474 175.900 -0.026 0.000 1.154 281 Y CA 2.084 60.032 58.100 -0.254 0.000 1.149 281 Y CB -0.292 37.980 38.460 -0.312 0.000 0.976 281 Y HN 0.210 nan 8.280 nan 0.000 0.505 282 E N -0.030 120.080 120.200 -0.151 0.000 2.085 282 E HA -0.255 4.214 4.350 0.197 0.000 0.194 282 E C 2.259 178.746 176.600 -0.189 0.000 0.994 282 E CA 1.549 57.799 56.400 -0.250 0.000 0.801 282 E CB -0.084 29.571 29.700 -0.074 0.000 0.743 282 E HN 0.544 nan 8.360 nan 0.000 0.453 283 R N -0.662 119.814 120.500 -0.040 0.000 2.073 283 R HA -0.127 4.331 4.340 0.197 0.000 0.229 283 R C 2.088 178.401 176.300 0.022 0.000 1.120 283 R CA 1.456 57.556 56.100 -0.000 0.000 0.967 283 R CB -0.495 29.843 30.300 0.065 0.000 0.862 283 R HN 0.362 nan 8.270 nan 0.000 0.436 284 W N 2.035 123.269 121.300 -0.110 0.000 2.379 284 W HA -0.151 4.628 4.660 0.199 0.000 0.307 284 W C 2.161 178.566 176.519 -0.191 0.000 1.200 284 W CA 1.117 58.424 57.345 -0.064 0.000 1.297 284 W CB -0.127 29.358 29.460 0.040 0.000 1.140 284 W HN -0.169 nan 8.180 nan 0.000 0.507 285 R N 1.061 121.221 120.500 -0.567 0.000 2.193 285 R HA -0.131 4.327 4.340 0.197 0.000 0.229 285 R C 2.091 177.886 176.300 -0.841 0.000 1.110 285 R CA 2.019 57.479 56.100 -1.067 0.000 0.988 285 R CB -0.715 29.008 30.300 -0.962 0.000 0.871 285 R HN 0.299 nan 8.270 nan 0.000 0.458 286 S N -1.902 113.501 115.700 -0.494 0.000 2.539 286 S HA 0.420 5.008 4.470 0.197 0.000 0.221 286 S C 0.484 174.953 174.600 -0.219 0.000 0.987 286 S CA -0.198 57.804 58.200 -0.330 0.000 0.929 286 S CB 0.428 63.491 63.200 -0.229 0.000 0.832 286 S HN 0.271 nan 8.310 nan 0.000 0.492 287 A N 2.145 124.835 122.820 -0.216 0.000 2.401 287 A HA 0.579 5.017 4.320 0.197 0.000 0.259 287 A C 1.474 179.022 177.584 -0.059 0.000 1.103 287 A CA 0.020 51.995 52.037 -0.104 0.000 0.789 287 A CB 0.297 19.263 19.000 -0.057 0.000 1.035 287 A HN 0.594 nan 8.150 nan 0.000 0.491 288 S N 1.941 117.619 115.700 -0.038 0.000 2.402 288 S HA -0.211 4.377 4.470 0.197 0.000 0.233 288 S C 1.013 175.589 174.600 -0.039 0.000 1.030 288 S CA 1.453 59.637 58.200 -0.025 0.000 1.003 288 S CB -0.483 62.700 63.200 -0.030 0.000 0.813 288 S HN 0.943 nan 8.310 nan 0.000 0.477 289 N N 1.887 120.562 118.700 -0.041 0.000 2.320 289 N HA -0.024 4.834 4.740 0.197 0.000 0.237 289 N C 1.057 176.514 175.510 -0.089 0.000 1.129 289 N CA 0.112 53.124 53.050 -0.063 0.000 0.854 289 N CB -0.965 37.517 38.487 -0.008 0.000 1.083 289 N HN 0.788 nan 8.380 nan 0.000 0.504 290 H N -0.177 118.755 119.070 -0.231 0.000 2.421 290 H HA -0.047 4.627 4.556 0.197 0.000 0.298 290 H C 0.817 176.103 175.328 -0.071 0.000 1.087 290 H CA 1.509 57.300 56.048 -0.428 0.000 1.330 290 H CB -0.475 28.596 29.762 -1.153 0.000 1.388 290 H HN 0.313 nan 8.280 nan 0.000 0.526 291 S N 0.222 115.483 115.700 -0.731 0.000 2.660 291 S HA -0.001 4.587 4.470 0.197 0.000 0.223 291 S C 1.004 175.555 174.600 -0.081 0.000 0.963 291 S CA 0.306 58.298 58.200 -0.345 0.000 0.932 291 S CB -0.084 62.851 63.200 -0.443 0.000 0.775 291 S HN 0.605 nan 8.310 nan 0.000 0.531 292 E N 0.338 120.540 120.200 0.004 0.000 2.526 292 E HA 0.318 4.786 4.350 0.197 0.000 0.208 292 E C -0.381 176.346 176.600 0.210 0.000 0.997 292 E CA 0.027 56.474 56.400 0.078 0.000 0.961 292 E CB 0.402 30.126 29.700 0.039 0.000 1.030 292 E HN 0.574 nan 8.360 nan 0.000 0.483 293 M N 1.123 120.942 119.600 0.364 0.000 2.253 293 M HA 0.306 4.904 4.480 0.197 0.000 0.314 293 M C -0.986 175.701 176.300 0.644 0.000 1.019 293 M CA -0.946 54.645 55.300 0.485 0.000 0.932 293 M CB 1.896 34.829 32.600 0.556 0.000 1.606 293 M HN -0.087 nan 8.290 nan 0.000 0.430 294 F N 3.125 123.276 119.950 0.336 0.000 2.438 294 F HA 0.182 4.829 4.527 0.200 0.000 0.360 294 F C 0.473 176.321 175.800 0.080 0.000 1.118 294 F CA -0.617 57.586 58.000 0.338 0.000 1.164 294 F CB 0.433 39.619 39.000 0.309 0.000 1.131 294 F HN 0.581 nan 8.300 nan 0.000 0.527 295 F N 5.348 124.893 119.950 -0.675 0.000 2.171 295 F HA -0.075 4.567 4.527 0.190 0.000 0.300 295 F C 2.013 177.153 175.800 -1.099 0.000 1.090 295 F CA 1.721 59.002 58.000 -1.199 0.000 1.293 295 F CB -0.468 37.413 39.000 -1.865 0.000 1.013 295 F HN 0.519 nan 8.300 nan 0.000 0.486 296 A N -0.204 121.684 122.820 -1.552 0.000 2.024 296 A HA -0.203 4.236 4.320 0.197 0.000 0.220 296 A C 1.844 179.034 177.584 -0.656 0.000 1.164 296 A CA 1.835 53.209 52.037 -1.104 0.000 0.643 296 A CB -0.922 17.658 19.000 -0.699 0.000 0.806 296 A HN 0.411 nan 8.150 nan 0.000 0.451 297 D N -0.451 119.653 120.400 -0.493 0.000 2.351 297 D HA -0.099 4.659 4.640 0.197 0.000 0.216 297 D C 1.747 177.863 176.300 -0.307 0.000 0.968 297 D CA 0.944 54.805 54.000 -0.232 0.000 0.899 297 D CB -0.126 40.652 40.800 -0.038 0.000 0.907 297 D HN 0.658 nan 8.370 nan 0.000 0.514 298 Q N -0.108 119.372 119.800 -0.532 0.000 2.384 298 Q HA 0.093 4.551 4.340 0.197 0.000 0.207 298 Q C 0.750 176.467 176.000 -0.471 0.000 0.904 298 Q CA -0.001 55.520 55.803 -0.470 0.000 0.933 298 Q CB 1.305 29.714 28.738 -0.548 0.000 1.077 298 Q HN 0.195 nan 8.270 nan 0.000 0.522 299 V N -2.798 116.788 119.914 -0.547 0.000 3.096 299 V HA 0.309 4.547 4.120 0.197 0.000 0.319 299 V C 0.631 176.566 176.094 -0.265 0.000 1.103 299 V CA -0.645 61.412 62.300 -0.406 0.000 1.016 299 V CB 1.713 33.251 31.823 -0.476 0.000 1.090 299 V HN -0.112 nan 8.190 nan 0.000 0.449 300 D N 0.846 121.128 120.400 -0.197 0.000 2.077 300 D HA -0.005 4.753 4.640 0.197 0.000 0.196 300 D C 0.555 176.753 176.300 -0.170 0.000 0.986 300 D CA 1.654 55.566 54.000 -0.146 0.000 0.829 300 D CB 0.188 40.929 40.800 -0.099 0.000 0.983 300 D HN 0.687 nan 8.370 nan 0.000 0.453 301 K N -0.782 119.492 120.400 -0.211 0.000 2.443 301 K HA 0.423 4.861 4.320 0.197 0.000 0.252 301 K C -1.595 174.778 176.600 -0.378 0.000 0.933 301 K CA -0.700 55.374 56.287 -0.354 0.000 0.792 301 K CB 2.603 34.791 32.500 -0.519 0.000 1.185 301 K HN 0.055 nan 8.250 nan 0.000 0.425 302 C N 4.708 123.855 119.300 -0.256 0.000 2.322 302 C HA 0.523 5.102 4.460 0.197 0.000 0.324 302 C C -1.007 174.036 174.990 0.088 0.000 1.249 302 C CA -0.673 58.354 59.018 0.015 0.000 1.453 302 C CB -0.761 27.104 27.740 0.208 0.000 2.145 302 C HN 0.764 nan 8.230 nan 0.000 0.466 303 Y N 3.881 124.363 120.300 0.304 0.000 2.308 303 Y HA 0.408 5.082 4.550 0.207 0.000 0.329 303 Y C 0.578 176.581 175.900 0.170 0.000 1.111 303 Y CA -0.101 58.151 58.100 0.253 0.000 1.179 303 Y CB 0.850 39.443 38.460 0.222 0.000 1.201 303 Y HN 0.571 nan 8.280 nan 0.000 0.483 304 K N 3.287 123.844 120.400 0.262 0.000 2.234 304 K HA 0.507 4.945 4.320 0.197 0.000 0.277 304 K C -1.462 175.153 176.600 0.025 0.000 1.038 304 K CA -0.400 55.889 56.287 0.003 0.000 0.888 304 K CB 0.584 33.095 32.500 0.019 0.000 1.091 304 K HN 0.810 nan 8.250 nan 0.000 0.467 305 C N 7.030 126.299 119.300 -0.051 0.000 2.346 305 C HA 0.530 5.108 4.460 0.197 0.000 0.326 305 C C -0.533 174.445 174.990 -0.020 0.000 1.224 305 C CA -0.852 58.154 59.018 -0.021 0.000 1.408 305 C CB -0.464 27.250 27.740 -0.043 0.000 2.089 305 C HN 0.884 nan 8.230 nan 0.000 0.456 306 I N 6.403 126.967 120.570 -0.010 0.000 2.315 306 I HA 0.336 4.624 4.170 0.197 0.000 0.291 306 I C -0.140 175.997 176.117 0.033 0.000 1.006 306 I CA -0.080 61.226 61.300 0.011 0.000 1.265 306 I CB 1.448 39.452 38.000 0.006 0.000 1.387 306 I HN 0.341 nan 8.210 nan 0.000 0.475 307 V N 7.370 127.332 119.914 0.081 0.000 2.350 307 V HA 0.311 4.549 4.120 0.197 0.000 0.276 307 V C 0.259 176.391 176.094 0.063 0.000 1.028 307 V CA -0.758 61.582 62.300 0.068 0.000 0.860 307 V CB 0.812 32.705 31.823 0.116 0.000 0.990 307 V HN 0.661 nan 8.190 nan 0.000 0.453 308 K N 2.433 122.851 120.400 0.030 0.000 2.209 308 K HA 0.444 4.883 4.320 0.197 0.000 0.238 308 K C 0.101 176.698 176.600 -0.004 0.000 1.028 308 K CA -0.803 55.496 56.287 0.022 0.000 0.935 308 K CB 0.800 33.311 32.500 0.019 0.000 1.162 308 K HN 0.663 nan 8.250 nan 0.000 0.485 309 Q N 0.231 120.030 119.800 -0.001 0.000 2.269 309 Q HA -0.013 4.445 4.340 0.197 0.000 0.300 309 Q C 0.561 176.538 176.000 -0.039 0.000 1.070 309 Q CA 1.497 57.288 55.803 -0.020 0.000 0.957 309 Q CB -0.121 28.626 28.738 0.015 0.000 1.131 309 Q HN 0.789 nan 8.270 nan 0.000 0.377 310 G N 2.659 111.388 108.800 -0.117 0.000 2.225 310 G HA2 -0.287 3.791 3.960 0.197 0.000 0.254 310 G HA3 -0.287 3.791 3.960 0.197 0.000 0.254 310 G C -0.140 174.743 174.900 -0.028 0.000 0.988 310 G CA 0.302 45.383 45.100 -0.033 0.000 0.625 310 G HN 0.624 nan 8.290 nan 0.000 0.527 311 Q N 0.492 120.231 119.800 -0.101 0.000 2.260 311 Q HA 0.591 5.049 4.340 0.197 0.000 0.242 311 Q C -0.605 175.389 176.000 -0.009 0.000 0.932 311 Q CA 0.137 55.931 55.803 -0.014 0.000 0.891 311 Q CB 1.277 30.011 28.738 -0.006 0.000 1.222 311 Q HN 0.212 nan 8.270 nan 0.000 0.453 312 T N 1.999 116.612 114.554 0.098 0.000 2.809 312 T HA 0.393 4.861 4.350 0.197 0.000 0.284 312 T C -1.004 173.676 174.700 -0.034 0.000 0.992 312 T CA -0.620 61.534 62.100 0.090 0.000 0.957 312 T CB 0.718 69.664 68.868 0.130 0.000 0.942 312 T HN 0.279 nan 8.240 nan 0.000 0.439 313 L N 3.963 125.113 121.223 -0.121 0.000 2.289 313 L HA 0.681 5.139 4.340 0.197 0.000 0.285 313 L C -1.477 175.226 176.870 -0.279 0.000 1.049 313 L CA -0.569 54.148 54.840 -0.206 0.000 0.804 313 L CB 0.245 42.025 42.059 -0.465 0.000 1.195 313 L HN 0.549 nan 8.230 nan 0.000 0.428 314 F N 5.859 125.786 119.950 -0.037 0.000 2.426 314 F HA 0.522 5.164 4.527 0.192 0.000 0.348 314 F C 0.004 175.831 175.800 0.046 0.000 1.124 314 F CA -0.490 57.578 58.000 0.114 0.000 1.008 314 F CB 1.138 40.224 39.000 0.144 0.000 1.139 314 F HN 0.228 nan 8.300 nan 0.000 0.452 315 I N 5.584 126.228 120.570 0.124 0.000 2.339 315 I HA 0.347 4.635 4.170 0.197 0.000 0.290 315 I C -2.345 173.628 176.117 -0.240 0.000 0.994 315 I CA -2.229 58.947 61.300 -0.207 0.000 1.191 315 I CB 1.554 39.338 38.000 -0.360 0.000 1.343 315 I HN 0.283 nan 8.210 nan 0.000 0.458 316 P HA 0.047 nan 4.420 nan 0.000 0.275 316 P C -0.254 176.890 177.300 -0.260 0.000 1.266 316 P CA -0.493 62.044 63.100 -0.938 0.000 0.793 316 P CB 0.566 31.758 31.700 -0.846 0.000 1.074 317 S N -0.092 115.485 115.700 -0.205 0.000 2.537 317 S HA 0.335 4.923 4.470 0.197 0.000 0.286 317 S C 1.408 176.060 174.600 0.087 0.000 1.299 317 S CA 0.999 59.163 58.200 -0.061 0.000 1.067 317 S CB -1.527 61.585 63.200 -0.146 0.000 0.864 317 S HN 0.875 nan 8.310 nan 0.000 0.494 318 G N 4.101 112.947 108.800 0.076 0.000 2.225 318 G HA2 -0.263 3.815 3.960 0.197 0.000 0.254 318 G HA3 -0.263 3.815 3.960 0.197 0.000 0.254 318 G C -0.031 174.887 174.900 0.029 0.000 0.988 318 G CA 0.070 45.186 45.100 0.027 0.000 0.625 318 G HN 0.698 nan 8.290 nan 0.000 0.527 319 W N 0.979 122.253 121.300 -0.043 0.000 2.295 319 W HA 0.544 5.204 4.660 -0.001 0.000 0.335 319 W C 0.975 177.519 176.519 0.041 0.000 1.351 319 W CA -0.069 57.283 57.345 0.012 0.000 1.273 319 W CB 0.188 29.657 29.460 0.014 0.000 1.214 319 W HN 0.161 nan 8.180 nan 0.000 0.563 320 I N 5.930 126.572 120.570 0.121 0.000 2.342 320 I HA 0.248 4.536 4.170 0.197 0.000 0.291 320 I C -0.297 176.017 176.117 0.328 0.000 1.010 320 I CA -0.796 60.498 61.300 -0.011 0.000 1.308 320 I CB 0.101 38.003 38.000 -0.164 0.000 1.400 320 I HN 0.342 nan 8.210 nan 0.000 0.488 321 Y N 4.847 125.201 120.300 0.090 0.000 2.609 321 Y HA 0.907 5.574 4.550 0.195 0.000 0.336 321 Y C -1.113 174.764 175.900 -0.038 0.000 1.129 321 Y CA -1.227 56.992 58.100 0.198 0.000 1.040 321 Y CB 1.139 39.708 38.460 0.181 0.000 1.310 321 Y HN 0.540 nan 8.280 nan 0.000 0.460 322 A N 1.180 123.961 122.820 -0.065 0.000 2.479 322 A HA 0.923 5.361 4.320 0.197 0.000 0.296 322 A C -0.730 176.828 177.584 -0.043 0.000 1.121 322 A CA -0.355 51.445 52.037 -0.395 0.000 0.743 322 A CB 1.488 19.765 19.000 -1.206 0.000 1.323 322 A HN 1.349 nan 8.150 nan 0.000 0.415 323 T N -1.375 113.063 114.554 -0.192 0.000 2.906 323 T HA 0.679 5.147 4.350 0.197 0.000 0.295 323 T C -1.092 173.630 174.700 0.037 0.000 1.061 323 T CA -0.568 61.409 62.100 -0.205 0.000 1.000 323 T CB 1.294 69.873 68.868 -0.482 0.000 1.103 323 T HN 1.436 nan 8.240 nan 0.000 0.486 324 L N 1.183 122.479 121.223 0.121 0.000 2.381 324 L HA 0.779 5.237 4.340 0.197 0.000 0.268 324 L C -0.709 176.210 176.870 0.081 0.000 0.997 324 L CA -0.224 54.762 54.840 0.244 0.000 0.818 324 L CB 2.538 44.836 42.059 0.397 0.000 1.310 324 L HN 0.929 nan 8.230 nan 0.000 0.416 325 T N 5.816 120.433 114.554 0.104 0.000 2.874 325 T HA 0.387 4.855 4.350 0.197 0.000 0.321 325 T C -2.177 172.570 174.700 0.079 0.000 1.075 325 T CA -0.866 61.277 62.100 0.071 0.000 0.966 325 T CB 1.143 70.063 68.868 0.086 0.000 1.001 325 T HN 0.542 nan 8.240 nan 0.000 0.476 326 P HA 0.053 nan 4.420 nan 0.000 0.227 326 P C 0.385 177.713 177.300 0.046 0.000 1.161 326 P CA 0.491 63.625 63.100 0.056 0.000 0.788 326 P CB 0.223 31.952 31.700 0.049 0.000 0.822 327 V N -4.249 115.694 119.914 0.048 0.000 3.114 327 V HA 0.520 4.759 4.120 0.197 0.000 0.308 327 V C -1.173 174.955 176.094 0.056 0.000 1.168 327 V CA -1.317 61.007 62.300 0.040 0.000 1.015 327 V CB 1.570 33.415 31.823 0.037 0.000 1.050 327 V HN -0.346 nan 8.190 nan 0.000 0.433 328 D N 1.376 121.804 120.400 0.046 0.000 2.586 328 D HA 0.176 4.934 4.640 0.197 0.000 0.234 328 D C -0.270 176.105 176.300 0.125 0.000 1.132 328 D CA 0.724 54.779 54.000 0.092 0.000 0.860 328 D CB 0.617 41.452 40.800 0.059 0.000 1.159 328 D HN 0.969 nan 8.370 nan 0.000 0.490 329 C N 3.955 123.343 119.300 0.147 0.000 2.498 329 C HA 0.659 5.237 4.460 0.197 0.000 0.316 329 C C -1.106 173.925 174.990 0.069 0.000 1.209 329 C CA -0.806 58.274 59.018 0.104 0.000 1.518 329 C CB 0.511 28.309 27.740 0.097 0.000 2.147 329 C HN 0.524 nan 8.230 nan 0.000 0.483 330 L N 5.662 126.892 121.223 0.012 0.000 2.325 330 L HA 0.880 5.338 4.340 0.197 0.000 0.281 330 L C -0.074 176.671 176.870 -0.208 0.000 1.004 330 L CA 0.215 54.991 54.840 -0.107 0.000 0.823 330 L CB 1.311 43.318 42.059 -0.087 0.000 1.236 330 L HN 0.957 nan 8.230 nan 0.000 0.415 331 A N 3.797 126.405 122.820 -0.352 0.000 2.515 331 A HA 0.866 5.305 4.320 0.197 0.000 0.296 331 A C -1.653 175.525 177.584 -0.677 0.000 1.094 331 A CA -0.434 51.339 52.037 -0.441 0.000 0.718 331 A CB 1.035 19.796 19.000 -0.398 0.000 1.307 331 A HN 0.483 nan 8.150 nan 0.000 0.408 332 F N -0.026 119.840 119.950 -0.141 0.000 2.522 332 F HA 0.822 5.466 4.527 0.195 0.000 0.324 332 F C 0.596 176.100 175.800 -0.494 0.000 1.077 332 F CA 0.030 57.972 58.000 -0.096 0.000 0.944 332 F CB 2.458 41.571 39.000 0.188 0.000 1.175 332 F HN 0.893 nan 8.300 nan 0.000 0.468 333 A N 0.637 123.161 122.820 -0.493 0.000 2.602 333 A HA 0.947 5.386 4.320 0.197 0.000 0.290 333 A C -0.957 175.931 177.584 -1.160 0.000 1.114 333 A CA -0.335 51.037 52.037 -1.108 0.000 0.683 333 A CB 1.664 20.319 19.000 -0.576 0.000 1.281 333 A HN 1.167 nan 8.150 nan 0.000 0.416 334 G N -0.277 107.609 108.800 -1.523 0.000 2.704 334 G HA2 0.643 4.721 3.960 0.197 0.000 0.293 334 G HA3 0.643 4.721 3.960 0.197 0.000 0.293 334 G C -1.727 172.994 174.900 -0.300 0.000 1.421 334 G CA -0.519 44.284 45.100 -0.494 0.000 0.870 334 G HN 0.765 nan 8.290 nan 0.000 0.492 335 H N -0.395 118.881 119.070 0.344 0.000 2.637 335 H HA 0.641 5.313 4.556 0.194 0.000 0.363 335 H C -1.116 174.599 175.328 0.646 0.000 1.131 335 H CA -0.332 55.984 56.048 0.446 0.000 1.183 335 H CB 2.400 32.360 29.762 0.331 0.000 1.637 335 H HN 0.621 nan 8.280 nan 0.000 0.531 336 F N 0.087 120.348 119.950 0.520 0.000 2.654 336 F HA 0.578 5.226 4.527 0.201 0.000 0.308 336 F C -2.050 173.950 175.800 0.332 0.000 1.108 336 F CA -1.166 57.107 58.000 0.455 0.000 0.957 336 F CB 1.172 40.400 39.000 0.379 0.000 1.309 336 F HN 0.203 nan 8.300 nan 0.000 0.446 337 L N 2.538 123.885 121.223 0.207 0.000 2.344 337 L HA 0.773 5.232 4.340 0.197 0.000 0.272 337 L C -0.670 175.919 176.870 -0.469 0.000 1.035 337 L CA -0.830 53.800 54.840 -0.350 0.000 0.807 337 L CB 1.876 43.616 42.059 -0.532 0.000 1.237 337 L HN 1.006 nan 8.230 nan 0.000 0.442 338 H N -2.371 116.193 119.070 -0.842 0.000 2.948 338 H HA 0.330 4.990 4.556 0.174 0.000 0.315 338 H C -0.455 174.721 175.328 -0.254 0.000 1.360 338 H CA -0.879 54.859 56.048 -0.515 0.000 1.125 338 H CB 0.882 30.708 29.762 0.107 0.000 1.844 338 H HN 0.268 nan 8.280 nan 0.000 0.529 339 S N -0.097 115.939 115.700 0.559 0.000 2.603 339 S HA 0.071 4.659 4.470 0.197 0.000 0.220 339 S C 1.232 176.137 174.600 0.508 0.000 0.967 339 S CA 0.302 58.913 58.200 0.685 0.000 0.920 339 S CB -0.192 63.468 63.200 0.768 0.000 0.773 339 S HN 0.514 nan 8.310 nan 0.000 0.529 340 L N 0.308 121.842 121.223 0.519 0.000 2.567 340 L HA 0.241 4.700 4.340 0.197 0.000 0.225 340 L C 0.644 177.647 176.870 0.222 0.000 1.119 340 L CA 0.391 55.434 54.840 0.339 0.000 0.871 340 L CB 0.188 42.455 42.059 0.348 0.000 1.036 340 L HN 0.091 nan 8.230 nan 0.000 0.459 341 S N -1.438 114.291 115.700 0.047 0.000 2.901 341 S HA 0.119 4.707 4.470 0.197 0.000 0.248 341 S C 1.271 175.815 174.600 -0.093 0.000 1.021 341 S CA -0.320 57.842 58.200 -0.062 0.000 1.090 341 S CB 0.913 64.007 63.200 -0.176 0.000 1.039 341 S HN -0.065 nan 8.310 nan 0.000 0.514 342 V N 1.780 121.712 119.914 0.030 0.000 2.324 342 V HA -0.235 4.003 4.120 0.197 0.000 0.250 342 V C 2.514 178.643 176.094 0.059 0.000 1.060 342 V CA 2.365 64.721 62.300 0.093 0.000 1.042 342 V CB -0.331 31.622 31.823 0.218 0.000 0.650 342 V HN 0.653 nan 8.190 nan 0.000 0.450 343 E N -0.508 119.720 120.200 0.046 0.000 2.047 343 E HA -0.276 4.192 4.350 0.197 0.000 0.191 343 E C 2.156 178.770 176.600 0.022 0.000 0.987 343 E CA 1.602 58.021 56.400 0.031 0.000 0.799 343 E CB -0.161 29.556 29.700 0.028 0.000 0.752 343 E HN 0.455 nan 8.360 nan 0.000 0.449 344 M N 0.904 120.506 119.600 0.003 0.000 2.175 344 M HA -0.156 4.443 4.480 0.197 0.000 0.264 344 M C 1.919 178.216 176.300 -0.004 0.000 1.063 344 M CA 1.686 56.981 55.300 -0.009 0.000 1.119 344 M CB -0.065 32.520 32.600 -0.024 0.000 1.377 344 M HN 0.086 nan 8.290 nan 0.000 0.415 345 Q N -0.858 118.932 119.800 -0.017 0.000 2.030 345 Q HA -0.207 4.251 4.340 0.197 0.000 0.204 345 Q C 2.002 178.079 176.000 0.128 0.000 0.986 345 Q CA 1.920 57.740 55.803 0.030 0.000 0.843 345 Q CB -0.312 28.422 28.738 -0.006 0.000 0.904 345 Q HN 0.442 nan 8.270 nan 0.000 0.420 346 M N -0.090 119.609 119.600 0.165 0.000 2.159 346 M HA -0.147 4.451 4.480 0.197 0.000 0.263 346 M C 2.080 178.462 176.300 0.138 0.000 1.063 346 M CA 1.524 56.943 55.300 0.199 0.000 1.110 346 M CB -0.839 31.832 32.600 0.118 0.000 1.374 346 M HN 0.171 nan 8.290 nan 0.000 0.411 347 R N 0.053 120.596 120.500 0.072 0.000 2.073 347 R HA -0.025 4.433 4.340 0.197 0.000 0.229 347 R C 2.194 178.517 176.300 0.039 0.000 1.120 347 R CA 1.388 57.516 56.100 0.046 0.000 0.967 347 R CB -0.140 30.175 30.300 0.023 0.000 0.862 347 R HN 0.300 nan 8.270 nan 0.000 0.436 348 A N 0.074 122.912 122.820 0.029 0.000 1.902 348 A HA -0.230 4.208 4.320 0.197 0.000 0.217 348 A C 1.986 179.573 177.584 0.005 0.000 1.181 348 A CA 1.339 53.387 52.037 0.018 0.000 0.623 348 A CB -0.869 18.132 19.000 0.000 0.000 0.818 348 A HN 0.595 nan 8.150 nan 0.000 0.443 349 Y N 0.935 121.127 120.300 -0.179 0.000 2.181 349 Y HA -0.194 4.472 4.550 0.194 0.000 0.288 349 Y C 2.200 178.043 175.900 -0.095 0.000 1.146 349 Y CA 2.176 60.109 58.100 -0.277 0.000 1.164 349 Y CB -0.364 37.780 38.460 -0.527 0.000 0.982 349 Y HN 0.504 nan 8.280 nan 0.000 0.515 350 E N -0.997 119.187 120.200 -0.026 0.000 2.106 350 E HA -0.165 4.303 4.350 0.197 0.000 0.192 350 E C 2.271 178.818 176.600 -0.088 0.000 0.984 350 E CA 1.389 57.753 56.400 -0.061 0.000 0.806 350 E CB -0.224 29.492 29.700 0.026 0.000 0.750 350 E HN 0.306 nan 8.360 nan 0.000 0.458 351 V N 1.404 121.290 119.914 -0.048 0.000 2.307 351 V HA -0.262 3.976 4.120 0.197 0.000 0.245 351 V C 2.116 178.167 176.094 -0.072 0.000 1.045 351 V CA 1.818 64.101 62.300 -0.029 0.000 1.024 351 V CB -0.408 31.444 31.823 0.048 0.000 0.651 351 V HN 0.242 nan 8.190 nan 0.000 0.449 352 E N -0.264 119.880 120.200 -0.093 0.000 2.065 352 E HA -0.262 4.206 4.350 0.197 0.000 0.201 352 E C 2.517 179.008 176.600 -0.182 0.000 1.016 352 E CA 1.414 57.738 56.400 -0.127 0.000 0.818 352 E CB -0.182 29.424 29.700 -0.157 0.000 0.749 352 E HN 0.439 nan 8.360 nan 0.000 0.453 353 R N 0.414 120.746 120.500 -0.279 0.000 2.112 353 R HA -0.173 4.286 4.340 0.197 0.000 0.242 353 R C 2.299 178.518 176.300 -0.134 0.000 1.137 353 R CA 1.456 57.413 56.100 -0.240 0.000 0.944 353 R CB -0.667 29.482 30.300 -0.252 0.000 0.857 353 R HN 0.242 nan 8.270 nan 0.000 0.435 354 R N 0.530 120.964 120.500 -0.110 0.000 2.115 354 R HA -0.012 4.446 4.340 0.197 0.000 0.230 354 R C 2.462 178.704 176.300 -0.096 0.000 1.111 354 R CA 0.889 56.939 56.100 -0.083 0.000 0.976 354 R CB -0.337 29.924 30.300 -0.066 0.000 0.870 354 R HN 0.212 nan 8.270 nan 0.000 0.445 355 L N 0.856 122.009 121.223 -0.117 0.000 2.291 355 L HA -0.067 4.391 4.340 0.197 0.000 0.214 355 L C 0.375 177.171 176.870 -0.123 0.000 1.120 355 L CA 0.726 55.481 54.840 -0.141 0.000 0.799 355 L CB -0.276 41.679 42.059 -0.174 0.000 0.925 355 L HN 0.139 nan 8.230 nan 0.000 0.446 356 K N 0.826 121.164 120.400 -0.104 0.000 3.257 356 K HA -0.185 4.253 4.320 0.197 0.000 0.270 356 K C -0.403 176.146 176.600 -0.084 0.000 0.984 356 K CA 0.138 56.373 56.287 -0.085 0.000 0.739 356 K CB -1.845 30.611 32.500 -0.072 0.000 1.351 356 K HN 0.257 nan 8.250 nan 0.000 0.463 357 L N -0.265 120.906 121.223 -0.087 0.000 2.469 357 L HA 0.374 4.832 4.340 0.197 0.000 0.253 357 L C 1.513 178.350 176.870 -0.055 0.000 1.143 357 L CA -0.391 54.400 54.840 -0.082 0.000 0.804 357 L CB 0.369 42.376 42.059 -0.087 0.000 1.214 357 L HN 0.266 nan 8.230 nan 0.000 0.476 358 G N -0.823 107.947 108.800 -0.050 0.000 2.380 358 G HA2 0.287 4.365 3.960 0.197 0.000 0.242 358 G HA3 0.287 4.365 3.960 0.197 0.000 0.242 358 G C 0.866 175.753 174.900 -0.021 0.000 1.298 358 G CA 0.197 45.277 45.100 -0.034 0.000 0.878 358 G HN 0.905 nan 8.290 nan 0.000 0.542 359 S N 0.969 116.664 115.700 -0.008 0.000 2.584 359 S HA 0.181 4.769 4.470 0.197 0.000 0.240 359 S C 2.516 177.123 174.600 0.011 0.000 0.975 359 S CA 1.565 59.772 58.200 0.011 0.000 0.949 359 S CB -0.645 62.567 63.200 0.020 0.000 0.761 359 S HN 1.497 nan 8.310 nan 0.000 0.536 360 L N -0.288 120.932 121.223 -0.005 0.000 2.021 360 L HA 0.046 4.504 4.340 0.197 0.000 0.215 360 L C 2.758 179.622 176.870 -0.010 0.000 1.074 360 L CA 3.084 57.918 54.840 -0.010 0.000 0.760 360 L CB -2.110 39.934 42.059 -0.026 0.000 0.889 360 L HN 0.702 nan 8.230 nan 0.000 0.433 361 T N -1.506 113.036 114.554 -0.021 0.000 3.044 361 T HA 0.369 4.837 4.350 0.197 0.000 0.260 361 T C 0.974 175.673 174.700 -0.001 0.000 1.019 361 T CA 0.305 62.381 62.100 -0.040 0.000 0.921 361 T CB -0.245 68.571 68.868 -0.088 0.000 1.053 361 T HN 0.911 nan 8.240 nan 0.000 0.533 362 Q N -0.042 119.783 119.800 0.040 0.000 2.469 362 Q HA 0.232 4.690 4.340 0.197 0.000 0.279 362 Q C -0.755 175.345 176.000 0.167 0.000 1.097 362 Q CA -0.396 55.473 55.803 0.110 0.000 0.951 362 Q CB 0.130 28.936 28.738 0.115 0.000 1.297 362 Q HN 0.380 nan 8.270 nan 0.000 0.465 363 F N 2.940 122.963 119.950 0.122 0.000 2.368 363 F HA 0.363 5.009 4.527 0.199 0.000 0.362 363 F C -2.153 173.784 175.800 0.229 0.000 1.137 363 F CA -2.759 55.350 58.000 0.182 0.000 1.161 363 F CB 0.890 40.038 39.000 0.247 0.000 1.265 363 F HN 0.482 nan 8.300 nan 0.000 0.530 364 P HA 0.031 nan 4.420 nan 0.000 0.271 364 P C -0.585 176.940 177.300 0.376 0.000 1.216 364 P CA 0.202 63.434 63.100 0.220 0.000 0.771 364 P CB 0.431 32.170 31.700 0.066 0.000 0.864 365 N N 0.810 119.738 118.700 0.380 0.000 2.721 365 N HA -0.245 4.613 4.740 0.197 0.000 0.249 365 N C 0.485 176.324 175.510 0.548 0.000 1.072 365 N CA 0.347 53.659 53.050 0.437 0.000 0.710 365 N CB -1.271 37.534 38.487 0.531 0.000 0.993 365 N HN 0.471 nan 8.380 nan 0.000 0.547 366 F N 1.323 121.512 119.950 0.398 0.000 2.095 366 F HA -0.191 4.450 4.527 0.191 0.000 0.298 366 F C 2.154 177.974 175.800 0.034 0.000 1.104 366 F CA 1.921 60.020 58.000 0.165 0.000 1.232 366 F CB 0.049 38.960 39.000 -0.147 0.000 0.987 366 F HN 0.154 nan 8.300 nan 0.000 0.475 367 E N -0.541 119.673 120.200 0.024 0.000 2.110 367 E HA -0.184 4.285 4.350 0.197 0.000 0.193 367 E C 2.098 178.685 176.600 -0.021 0.000 0.988 367 E CA 1.769 58.011 56.400 -0.263 0.000 0.804 367 E CB -0.456 28.885 29.700 -0.598 0.000 0.745 367 E HN 0.431 nan 8.360 nan 0.000 0.458 368 T N 1.190 115.815 114.554 0.119 0.000 2.746 368 T HA -0.150 4.318 4.350 0.197 0.000 0.267 368 T C 2.073 176.783 174.700 0.016 0.000 1.039 368 T CA 1.210 63.326 62.100 0.027 0.000 1.142 368 T CB -0.242 68.619 68.868 -0.012 0.000 0.866 368 T HN 0.262 nan 8.240 nan 0.000 0.444 369 A N 0.885 123.903 122.820 0.330 0.000 1.883 369 A HA -0.160 4.278 4.320 0.197 0.000 0.217 369 A C 2.729 180.464 177.584 0.252 0.000 1.186 369 A CA 1.706 54.043 52.037 0.499 0.000 0.624 369 A CB -1.429 17.916 19.000 0.574 0.000 0.822 369 A HN 0.637 nan 8.150 nan 0.000 0.444 370 C N -2.710 116.627 119.300 0.061 0.000 2.413 370 C HA -0.192 4.386 4.460 0.197 0.000 0.276 370 C C 2.421 177.497 174.990 0.144 0.000 1.236 370 C CA 0.685 59.722 59.018 0.032 0.000 1.735 370 C CB -1.896 25.883 27.740 0.066 0.000 2.031 370 C HN 0.814 nan 8.230 nan 0.000 0.474 371 W N -0.696 120.653 121.300 0.082 0.000 2.318 371 W HA -0.204 4.577 4.660 0.202 0.000 0.313 371 W C 2.543 178.974 176.519 -0.147 0.000 1.221 371 W CA 1.222 58.407 57.345 -0.267 0.000 1.266 371 W CB -0.742 28.225 29.460 -0.823 0.000 1.150 371 W HN 0.305 nan 8.180 nan 0.000 0.496 372 Y N -0.752 119.608 120.300 0.101 0.000 2.274 372 Y HA -0.264 4.403 4.550 0.195 0.000 0.290 372 Y C 2.399 178.322 175.900 0.037 0.000 1.145 372 Y CA 1.555 59.728 58.100 0.121 0.000 1.203 372 Y CB -1.242 37.232 38.460 0.024 0.000 0.984 372 Y HN -0.040 nan 8.280 nan 0.000 0.533 373 M N -0.047 119.563 119.600 0.017 0.000 2.132 373 M HA -0.011 4.587 4.480 0.197 0.000 0.263 373 M C 2.283 178.482 176.300 -0.168 0.000 1.065 373 M CA 2.034 57.096 55.300 -0.396 0.000 1.122 373 M CB -1.059 30.875 32.600 -1.110 0.000 1.365 373 M HN 0.140 nan 8.290 nan 0.000 0.411 374 G N -0.197 108.676 108.800 0.121 0.000 2.422 374 G HA2 -0.260 3.818 3.960 0.197 0.000 0.218 374 G HA3 -0.260 3.818 3.960 0.197 0.000 0.218 374 G C 1.675 176.680 174.900 0.174 0.000 1.146 374 G CA 1.071 46.353 45.100 0.303 0.000 0.769 374 G HN 0.550 nan 8.290 nan 0.000 0.547 375 K N -0.137 120.377 120.400 0.191 0.000 2.097 375 K HA -0.160 4.278 4.320 0.197 0.000 0.205 375 K C 2.220 178.821 176.600 0.003 0.000 1.050 375 K CA 1.395 57.732 56.287 0.083 0.000 0.938 375 K CB -0.273 32.313 32.500 0.143 0.000 0.718 375 K HN 0.441 nan 8.250 nan 0.000 0.442 376 H N 0.971 119.948 119.070 -0.156 0.000 2.321 376 H HA -0.087 4.586 4.556 0.195 0.000 0.300 376 H C 1.883 177.034 175.328 -0.295 0.000 1.087 376 H CA 1.972 57.819 56.048 -0.336 0.000 1.319 376 H CB -0.302 28.943 29.762 -0.862 0.000 1.379 376 H HN 0.133 nan 8.280 nan 0.000 0.501 377 L N -0.603 120.334 121.223 -0.476 0.000 2.017 377 L HA -0.158 4.300 4.340 0.197 0.000 0.208 377 L C 2.521 179.190 176.870 -0.335 0.000 1.073 377 L CA 1.065 55.585 54.840 -0.534 0.000 0.745 377 L CB -0.540 41.343 42.059 -0.294 0.000 0.894 377 L HN 0.310 nan 8.230 nan 0.000 0.432 378 L N 0.269 121.449 121.223 -0.070 0.000 2.013 378 L HA -0.275 4.183 4.340 0.197 0.000 0.212 378 L C 2.359 179.202 176.870 -0.045 0.000 1.073 378 L CA 1.956 56.827 54.840 0.052 0.000 0.753 378 L CB -0.558 41.517 42.059 0.026 0.000 0.890 378 L HN 0.241 nan 8.230 nan 0.000 0.432 379 E N -0.729 119.388 120.200 -0.139 0.000 2.106 379 E HA -0.143 4.325 4.350 0.197 0.000 0.192 379 E C 2.185 178.668 176.600 -0.195 0.000 0.984 379 E CA 1.073 57.396 56.400 -0.129 0.000 0.806 379 E CB -0.345 29.304 29.700 -0.086 0.000 0.750 379 E HN 0.653 nan 8.360 nan 0.000 0.458 380 A N 0.590 123.175 122.820 -0.391 0.000 1.933 380 A HA -0.163 4.275 4.320 0.197 0.000 0.218 380 A C 1.798 179.189 177.584 -0.322 0.000 1.175 380 A CA 1.055 52.838 52.037 -0.423 0.000 0.628 380 A CB -0.578 18.006 19.000 -0.693 0.000 0.814 380 A HN 0.149 nan 8.150 nan 0.000 0.444 381 F N 0.330 120.119 119.950 -0.267 0.000 2.084 381 F HA -0.079 4.566 4.527 0.197 0.000 0.296 381 F C 2.291 177.802 175.800 -0.481 0.000 1.111 381 F CA 1.630 59.438 58.000 -0.319 0.000 1.224 381 F CB -0.482 38.361 39.000 -0.261 0.000 0.991 381 F HN 0.129 nan 8.300 nan 0.000 0.471 382 K N -0.381 119.937 120.400 -0.136 0.000 2.103 382 K HA -0.144 4.294 4.320 0.197 0.000 0.207 382 K C 2.303 178.829 176.600 -0.124 0.000 1.048 382 K CA 1.262 57.450 56.287 -0.165 0.000 0.930 382 K CB -0.851 31.618 32.500 -0.052 0.000 0.716 382 K HN 0.384 nan 8.250 nan 0.000 0.444 383 G N 0.711 109.450 108.800 -0.102 0.000 2.484 383 G HA2 -0.208 3.870 3.960 0.197 0.000 0.218 383 G HA3 -0.208 3.870 3.960 0.197 0.000 0.218 383 G C 1.446 176.324 174.900 -0.037 0.000 1.130 383 G CA 0.846 45.914 45.100 -0.052 0.000 0.784 383 G HN 0.395 nan 8.290 nan 0.000 0.543 384 S N -0.140 115.511 115.700 -0.082 0.000 2.481 384 S HA -0.050 4.538 4.470 0.197 0.000 0.231 384 S C 1.970 176.638 174.600 0.114 0.000 0.996 384 S CA 0.905 59.101 58.200 -0.008 0.000 0.942 384 S CB -0.412 62.789 63.200 0.002 0.000 0.768 384 S HN 0.411 nan 8.310 nan 0.000 0.520 385 H N 1.462 120.557 119.070 0.041 0.000 2.448 385 H HA 0.270 4.944 4.556 0.197 0.000 0.292 385 H C 2.547 177.885 175.328 0.017 0.000 1.035 385 H CA 1.433 57.497 56.048 0.026 0.000 1.349 385 H CB -0.635 29.139 29.762 0.020 0.000 1.425 385 H HN 0.666 nan 8.280 nan 0.000 0.539 386 K N 0.669 121.150 120.400 0.134 0.000 2.365 386 K HA 0.178 4.616 4.320 0.197 0.000 0.199 386 K C 2.063 178.697 176.600 0.057 0.000 1.045 386 K CA 1.416 57.749 56.287 0.076 0.000 0.962 386 K CB -0.610 31.920 32.500 0.050 0.000 0.759 386 K HN 0.546 nan 8.250 nan 0.000 0.469 387 S N -1.614 114.124 115.700 0.063 0.000 2.604 387 S HA 0.461 5.049 4.470 0.197 0.000 0.235 387 S C 1.848 176.480 174.600 0.053 0.000 1.043 387 S CA 0.973 59.201 58.200 0.047 0.000 0.997 387 S CB 0.213 63.436 63.200 0.037 0.000 0.956 387 S HN 1.479 nan 8.310 nan 0.000 0.535 388 G N 0.100 108.946 108.800 0.077 0.000 2.175 388 G HA2 0.046 4.124 3.960 0.197 0.000 0.265 388 G HA3 0.046 4.124 3.960 0.197 0.000 0.265 388 G C 0.317 175.259 174.900 0.070 0.000 0.979 388 G CA 1.046 46.191 45.100 0.075 0.000 0.663 388 G HN 1.440 nan 8.290 nan 0.000 0.533 389 K N -0.145 120.295 120.400 0.066 0.000 2.227 389 K HA 0.788 5.226 4.320 0.197 0.000 0.280 389 K C 0.371 177.007 176.600 0.060 0.000 1.041 389 K CA -0.021 56.298 56.287 0.052 0.000 0.905 389 K CB 0.783 33.305 32.500 0.037 0.000 1.068 389 K HN 0.517 nan 8.250 nan 0.000 0.470 390 Q N 0.849 120.685 119.800 0.060 0.000 2.454 390 Q HA 0.344 4.802 4.340 0.197 0.000 0.247 390 Q C -0.265 175.758 176.000 0.038 0.000 1.028 390 Q CA 0.082 55.927 55.803 0.070 0.000 0.910 390 Q CB 0.626 29.402 28.738 0.065 0.000 1.276 390 Q HN 0.672 nan 8.270 nan 0.000 0.489 391 L N 4.514 125.757 121.223 0.033 0.000 2.326 391 L HA 0.369 4.827 4.340 0.197 0.000 0.278 391 L C -1.883 174.961 176.870 -0.043 0.000 1.092 391 L CA -2.077 52.727 54.840 -0.059 0.000 0.810 391 L CB 0.912 42.853 42.059 -0.197 0.000 1.153 391 L HN 0.621 nan 8.230 nan 0.000 0.439 392 P HA -0.019 nan 4.420 nan 0.000 0.267 392 P C -2.059 175.200 177.300 -0.069 0.000 1.195 392 P CA -0.730 62.349 63.100 -0.035 0.000 0.773 392 P CB 0.003 31.686 31.700 -0.028 0.000 0.837 393 P HA -0.204 nan 4.420 nan 0.000 0.216 393 P C 1.402 178.734 177.300 0.053 0.000 1.150 393 P CA 1.505 64.638 63.100 0.055 0.000 0.837 393 P CB -0.534 31.220 31.700 0.089 0.000 0.786 394 H N -0.540 118.568 119.070 0.064 0.000 2.457 394 H HA -0.006 4.676 4.556 0.210 0.000 0.294 394 H C 1.732 177.108 175.328 0.081 0.000 1.064 394 H CA 0.914 57.008 56.048 0.078 0.000 1.330 394 H CB -1.169 28.651 29.762 0.096 0.000 1.395 394 H HN 0.151 nan 8.280 nan 0.000 0.541 395 L N 0.704 121.631 121.223 -0.494 0.000 2.072 395 L HA -0.104 4.354 4.340 0.197 0.000 0.205 395 L C 2.932 179.730 176.870 -0.119 0.000 1.079 395 L CA 0.752 55.406 54.840 -0.309 0.000 0.752 395 L CB -0.265 41.539 42.059 -0.425 0.000 0.906 395 L HN 0.101 nan 8.230 nan 0.000 0.436 396 V N -0.030 119.861 119.914 -0.039 0.000 2.261 396 V HA -0.346 3.892 4.120 0.197 0.000 0.246 396 V C 3.101 179.244 176.094 0.081 0.000 1.047 396 V CA 2.439 64.811 62.300 0.121 0.000 1.015 396 V CB -1.356 30.548 31.823 0.134 0.000 0.642 396 V HN 0.603 nan 8.190 nan 0.000 0.446 397 Q N 0.404 120.237 119.800 0.054 0.000 2.096 397 Q HA -0.198 4.260 4.340 0.197 0.000 0.204 397 Q C 2.377 178.399 176.000 0.037 0.000 0.982 397 Q CA 2.477 58.308 55.803 0.047 0.000 0.850 397 Q CB -1.790 26.986 28.738 0.063 0.000 0.901 397 Q HN 0.706 nan 8.270 nan 0.000 0.422 398 G N 0.412 109.245 108.800 0.055 0.000 2.446 398 G HA2 -0.046 4.032 3.960 0.197 0.000 0.217 398 G HA3 -0.046 4.032 3.960 0.197 0.000 0.217 398 G C 1.929 176.823 174.900 -0.010 0.000 1.168 398 G CA 2.089 47.225 45.100 0.060 0.000 0.771 398 G HN 1.120 nan 8.290 nan 0.000 0.551 399 A N 0.680 123.500 122.820 -0.000 0.000 1.940 399 A HA -0.049 4.390 4.320 0.197 0.000 0.219 399 A C 2.330 179.879 177.584 -0.058 0.000 1.176 399 A CA 2.023 54.062 52.037 0.002 0.000 0.631 399 A CB -0.338 18.772 19.000 0.183 0.000 0.814 399 A HN 0.400 nan 8.150 nan 0.000 0.446 400 K N -0.616 119.763 120.400 -0.035 0.000 2.057 400 K HA -0.020 4.418 4.320 0.197 0.000 0.206 400 K C 1.842 178.358 176.600 -0.139 0.000 1.050 400 K CA 1.414 57.659 56.287 -0.070 0.000 0.935 400 K CB -0.346 32.133 32.500 -0.036 0.000 0.715 400 K HN 0.542 nan 8.250 nan 0.000 0.439 401 I N 1.305 121.797 120.570 -0.131 0.000 2.179 401 I HA -0.291 3.997 4.170 0.197 0.000 0.242 401 I C 2.267 178.177 176.117 -0.345 0.000 1.088 401 I CA 1.190 62.386 61.300 -0.174 0.000 1.357 401 I CB -0.266 37.679 38.000 -0.093 0.000 1.051 401 I HN 0.092 nan 8.210 nan 0.000 0.409 402 L N 0.249 121.217 121.223 -0.424 0.000 2.017 402 L HA -0.243 4.215 4.340 0.197 0.000 0.208 402 L C 2.360 178.481 176.870 -1.248 0.000 1.073 402 L CA 1.461 55.773 54.840 -0.879 0.000 0.745 402 L CB -0.756 40.823 42.059 -0.800 0.000 0.894 402 L HN 0.286 nan 8.230 nan 0.000 0.432 403 N N 0.385 118.663 118.700 -0.703 0.000 2.104 403 N HA -0.157 4.702 4.740 0.197 0.000 0.190 403 N C 1.799 177.095 175.510 -0.356 0.000 1.024 403 N CA 1.527 54.328 53.050 -0.415 0.000 0.853 403 N CB -0.397 38.014 38.487 -0.126 0.000 1.008 403 N HN 0.299 nan 8.380 nan 0.000 0.424 404 G N -0.277 108.316 108.800 -0.346 0.000 2.422 404 G HA2 -0.185 3.893 3.960 0.197 0.000 0.218 404 G HA3 -0.185 3.893 3.960 0.197 0.000 0.218 404 G C 1.579 176.220 174.900 -0.433 0.000 1.146 404 G CA 1.126 46.053 45.100 -0.289 0.000 0.769 404 G HN 0.486 nan 8.290 nan 0.000 0.547 405 A N 0.894 123.293 122.820 -0.702 0.000 1.845 405 A HA 0.088 4.526 4.320 0.197 0.000 0.215 405 A C 2.150 179.013 177.584 -1.202 0.000 1.195 405 A CA 1.633 52.976 52.037 -1.157 0.000 0.616 405 A CB -0.661 17.450 19.000 -1.481 0.000 0.832 405 A HN 0.229 nan 8.150 nan 0.000 0.443 406 F N 0.227 119.627 119.950 -0.917 0.000 2.087 406 F HA -0.217 4.431 4.527 0.200 0.000 0.299 406 F C 2.540 178.260 175.800 -0.134 0.000 1.100 406 F CA 1.500 59.183 58.000 -0.529 0.000 1.226 406 F CB -1.129 37.648 39.000 -0.372 0.000 0.983 406 F HN 0.192 nan 8.300 nan 0.000 0.479 407 R N -0.241 120.276 120.500 0.029 0.000 2.070 407 R HA -0.161 4.297 4.340 0.197 0.000 0.233 407 R C 2.515 178.833 176.300 0.031 0.000 1.137 407 R CA 1.651 57.783 56.100 0.054 0.000 0.945 407 R CB -0.969 29.329 30.300 -0.003 0.000 0.845 407 R HN 0.278 nan 8.270 nan 0.000 0.430 408 S N -0.071 115.566 115.700 -0.104 0.000 2.402 408 S HA -0.158 4.430 4.470 0.197 0.000 0.233 408 S C 1.415 176.068 174.600 0.089 0.000 1.030 408 S CA 1.024 59.183 58.200 -0.067 0.000 1.003 408 S CB -0.149 62.931 63.200 -0.200 0.000 0.813 408 S HN 0.449 nan 8.310 nan 0.000 0.477 409 W N 1.762 123.059 121.300 -0.005 0.000 2.658 409 W HA 0.287 5.063 4.660 0.194 0.000 0.263 409 W C 1.832 178.447 176.519 0.161 0.000 1.274 409 W CA 0.983 58.281 57.345 -0.079 0.000 1.343 409 W CB -1.307 28.119 29.460 -0.057 0.000 1.106 409 W HN 0.503 nan 8.180 nan 0.000 0.615 410 T N -2.306 112.492 114.554 0.407 0.000 3.269 410 T HA 0.454 4.922 4.350 0.197 0.000 0.269 410 T C 0.333 175.163 174.700 0.216 0.000 0.993 410 T CA -0.181 62.113 62.100 0.323 0.000 0.909 410 T CB -0.436 68.630 68.868 0.330 0.000 1.115 410 T HN -0.061 nan 8.240 nan 0.000 0.543 411 K N 0.748 121.269 120.400 0.202 0.000 2.298 411 K HA 0.717 5.155 4.320 0.197 0.000 0.280 411 K C 1.606 178.287 176.600 0.137 0.000 1.032 411 K CA 0.031 56.406 56.287 0.146 0.000 0.958 411 K CB -0.310 32.268 32.500 0.130 0.000 0.978 411 K HN 0.459 nan 8.250 nan 0.000 0.472 412 K N 0.975 121.436 120.400 0.102 0.000 2.066 412 K HA -0.311 4.127 4.320 0.197 0.000 0.221 412 K C 2.719 179.372 176.600 0.090 0.000 1.056 412 K CA 3.466 59.804 56.287 0.085 0.000 0.950 412 K CB -1.864 30.674 32.500 0.063 0.000 0.726 412 K HN 1.193 nan 8.250 nan 0.000 0.456 413 Q N -0.641 119.213 119.800 0.090 0.000 2.030 413 Q HA 0.195 4.653 4.340 0.197 0.000 0.204 413 Q C 2.755 178.825 176.000 0.117 0.000 0.986 413 Q CA 2.933 58.789 55.803 0.088 0.000 0.843 413 Q CB -1.152 27.635 28.738 0.082 0.000 0.904 413 Q HN 1.262 nan 8.270 nan 0.000 0.420 414 A N -0.158 122.764 122.820 0.170 0.000 2.015 414 A HA 0.138 4.576 4.320 0.197 0.000 0.219 414 A C 2.305 180.063 177.584 0.290 0.000 1.163 414 A CA 1.477 53.675 52.037 0.268 0.000 0.646 414 A CB -0.390 18.830 19.000 0.367 0.000 0.806 414 A HN 0.653 nan 8.150 nan 0.000 0.448 415 L N -0.014 121.342 121.223 0.222 0.000 2.089 415 L HA -0.224 4.234 4.340 0.197 0.000 0.213 415 L C 2.661 179.610 176.870 0.131 0.000 1.079 415 L CA 2.066 57.022 54.840 0.194 0.000 0.758 415 L CB -0.756 41.383 42.059 0.132 0.000 0.891 415 L HN 0.390 nan 8.230 nan 0.000 0.433 416 A N -0.911 121.962 122.820 0.089 0.000 1.940 416 A HA -0.199 4.240 4.320 0.197 0.000 0.219 416 A C 2.311 179.894 177.584 -0.001 0.000 1.176 416 A CA 2.215 54.274 52.037 0.037 0.000 0.631 416 A CB -0.958 18.058 19.000 0.027 0.000 0.814 416 A HN 0.551 nan 8.150 nan 0.000 0.446 417 E N -1.390 118.786 120.200 -0.040 0.000 2.170 417 E HA -0.113 4.355 4.350 0.197 0.000 0.191 417 E C 1.801 178.242 176.600 -0.266 0.000 0.981 417 E CA 1.118 57.397 56.400 -0.202 0.000 0.830 417 E CB -0.744 28.742 29.700 -0.356 0.000 0.775 417 E HN 0.856 nan 8.360 nan 0.000 0.470 418 H N -1.418 117.676 119.070 0.040 0.000 2.740 418 H HA 0.209 4.883 4.556 0.197 0.000 0.265 418 H C 1.768 177.108 175.328 0.019 0.000 0.978 418 H CA 0.717 56.771 56.048 0.009 0.000 1.198 418 H CB 0.771 30.555 29.762 0.037 0.000 1.467 418 H HN 0.582 nan 8.280 nan 0.000 0.511 419 E N 1.508 121.774 120.200 0.109 0.000 2.209 419 E HA -0.186 4.282 4.350 0.197 0.000 0.196 419 E C 1.413 177.987 176.600 -0.044 0.000 0.993 419 E CA 1.011 57.419 56.400 0.013 0.000 0.819 419 E CB 0.155 29.856 29.700 0.002 0.000 0.745 419 E HN 0.195 nan 8.360 nan 0.000 0.477 420 D N 0.265 120.652 120.400 -0.022 0.000 2.309 420 D HA -0.130 4.628 4.640 0.197 0.000 0.212 420 D C 1.002 177.282 176.300 -0.034 0.000 0.968 420 D CA 0.913 54.895 54.000 -0.030 0.000 0.882 420 D CB 0.170 40.961 40.800 -0.016 0.000 0.918 420 D HN 0.285 nan 8.370 nan 0.000 0.503 421 E N -0.863 119.319 120.200 -0.031 0.000 2.498 421 E HA 0.082 4.551 4.350 0.197 0.000 0.203 421 E C -0.165 176.328 176.600 -0.178 0.000 1.013 421 E CA -0.407 55.975 56.400 -0.029 0.000 0.927 421 E CB 0.687 30.415 29.700 0.048 0.000 1.012 421 E HN 0.163 nan 8.360 nan 0.000 0.482 422 L N 2.581 123.617 121.223 -0.312 0.000 2.360 422 L HA 0.222 4.681 4.340 0.197 0.000 0.276 422 L C -2.484 173.988 176.870 -0.665 0.000 1.121 422 L CA -1.818 52.593 54.840 -0.714 0.000 0.845 422 L CB 0.355 42.028 42.059 -0.643 0.000 1.143 422 L HN -0.232 nan 8.230 nan 0.000 0.452 423 P HA 0.034 nan 4.420 nan 0.000 0.269 423 P C -1.077 175.987 177.300 -0.392 0.000 1.209 423 P CA -0.275 62.356 63.100 -0.781 0.000 0.776 423 P CB 0.268 31.114 31.700 -1.422 0.000 0.876 424 E N 3.888 123.954 120.200 -0.223 0.000 2.442 424 E HA -0.143 4.325 4.350 0.197 0.000 0.262 424 E C -0.033 176.512 176.600 -0.091 0.000 1.004 424 E CA 0.278 56.526 56.400 -0.253 0.000 0.928 424 E CB -0.231 29.250 29.700 -0.364 0.000 0.937 424 E HN 0.532 nan 8.360 nan 0.000 0.446 425 H N 0.243 119.327 119.070 0.024 0.000 3.109 425 H HA -0.186 4.488 4.556 0.197 0.000 0.245 425 H C -0.779 174.543 175.328 -0.009 0.000 1.187 425 H CA 0.882 56.934 56.048 0.007 0.000 1.136 425 H CB -2.361 27.404 29.762 0.006 0.000 1.243 425 H HN 0.515 nan 8.280 nan 0.000 0.328 426 F N 1.709 121.566 119.950 -0.156 0.000 2.404 426 F HA 0.293 4.938 4.527 0.196 0.000 0.345 426 F C 0.887 176.546 175.800 -0.235 0.000 1.110 426 F CA -0.385 57.462 58.000 -0.254 0.000 1.130 426 F CB 0.853 39.551 39.000 -0.504 0.000 1.129 426 F HN -0.247 nan 8.300 nan 0.000 0.500 427 K N 5.941 126.267 120.400 -0.123 0.000 2.414 427 K HA 0.259 4.697 4.320 0.197 0.000 0.251 427 K C -2.282 174.275 176.600 -0.072 0.000 1.037 427 K CA -1.740 54.495 56.287 -0.086 0.000 0.980 427 K CB 1.196 33.654 32.500 -0.071 0.000 1.280 427 K HN 0.270 nan 8.250 nan 0.000 0.451 428 P HA -0.146 nan 4.420 nan 0.000 0.215 428 P C 1.209 178.573 177.300 0.107 0.000 1.153 428 P CA 1.205 64.324 63.100 0.032 0.000 0.853 428 P CB 0.432 32.161 31.700 0.048 0.000 0.788 429 S N -0.428 115.311 115.700 0.064 0.000 2.359 429 S HA -0.255 4.333 4.470 0.197 0.000 0.223 429 S C 2.090 176.718 174.600 0.047 0.000 1.039 429 S CA 1.737 59.975 58.200 0.063 0.000 1.042 429 S CB -0.956 62.267 63.200 0.039 0.000 0.915 429 S HN 0.197 nan 8.310 nan 0.000 0.439 430 Q N 0.780 120.589 119.800 0.015 0.000 2.119 430 Q HA -0.030 4.428 4.340 0.197 0.000 0.201 430 Q C 1.986 177.992 176.000 0.011 0.000 0.972 430 Q CA 1.006 56.809 55.803 -0.000 0.000 0.847 430 Q CB -0.563 28.157 28.738 -0.030 0.000 0.903 430 Q HN 0.414 nan 8.270 nan 0.000 0.433 431 L N -0.007 121.227 121.223 0.020 0.000 1.970 431 L HA -0.128 4.330 4.340 0.197 0.000 0.212 431 L C 2.037 178.984 176.870 0.127 0.000 1.071 431 L CA 1.835 56.709 54.840 0.056 0.000 0.751 431 L CB -0.866 41.245 42.059 0.087 0.000 0.889 431 L HN 0.395 nan 8.230 nan 0.000 0.432 432 I N -0.074 120.601 120.570 0.175 0.000 2.151 432 I HA -0.375 3.914 4.170 0.197 0.000 0.243 432 I C 2.873 179.044 176.117 0.091 0.000 1.080 432 I CA 2.164 63.571 61.300 0.178 0.000 1.339 432 I CB -0.858 37.251 38.000 0.182 0.000 1.039 432 I HN 0.366 nan 8.210 nan 0.000 0.409 433 K N 0.167 120.604 120.400 0.062 0.000 2.032 433 K HA -0.237 4.201 4.320 0.197 0.000 0.209 433 K C 1.721 178.327 176.600 0.011 0.000 1.048 433 K CA 2.183 58.487 56.287 0.028 0.000 0.927 433 K CB -1.173 31.339 32.500 0.019 0.000 0.712 433 K HN 0.358 nan 8.250 nan 0.000 0.441 434 D N -0.026 120.383 120.400 0.015 0.000 2.178 434 D HA -0.059 4.700 4.640 0.197 0.000 0.202 434 D C 1.855 178.146 176.300 -0.015 0.000 0.974 434 D CA 0.838 54.837 54.000 -0.002 0.000 0.841 434 D CB -0.032 40.768 40.800 0.001 0.000 0.953 434 D HN 0.226 nan 8.370 nan 0.000 0.478 435 L N 0.963 122.199 121.223 0.022 0.000 2.023 435 L HA 0.039 4.497 4.340 0.197 0.000 0.205 435 L C 2.325 179.156 176.870 -0.066 0.000 1.073 435 L CA 1.255 56.107 54.840 0.020 0.000 0.745 435 L CB -1.082 41.049 42.059 0.119 0.000 0.900 435 L HN -0.064 nan 8.230 nan 0.000 0.435 436 A N -0.158 122.644 122.820 -0.030 0.000 1.884 436 A HA -0.336 4.102 4.320 0.197 0.000 0.219 436 A C 2.576 180.103 177.584 -0.094 0.000 1.197 436 A CA 3.230 55.235 52.037 -0.053 0.000 0.637 436 A CB -1.136 17.850 19.000 -0.024 0.000 0.827 436 A HN 0.389 nan 8.150 nan 0.000 0.450 437 K N -0.397 119.954 120.400 -0.082 0.000 2.032 437 K HA -0.195 4.243 4.320 0.197 0.000 0.209 437 K C 1.901 178.408 176.600 -0.155 0.000 1.048 437 K CA 2.259 58.492 56.287 -0.090 0.000 0.927 437 K CB -0.848 31.617 32.500 -0.058 0.000 0.712 437 K HN 0.641 nan 8.250 nan 0.000 0.441 438 E N -0.287 119.768 120.200 -0.241 0.000 2.268 438 E HA 0.038 4.506 4.350 0.197 0.000 0.195 438 E C 1.813 177.978 176.600 -0.725 0.000 0.995 438 E CA 0.697 56.824 56.400 -0.455 0.000 0.836 438 E CB -0.207 29.134 29.700 -0.599 0.000 0.763 438 E HN 0.624 nan 8.360 nan 0.000 0.491 439 I N -0.229 120.020 120.570 -0.534 0.000 2.286 439 I HA -0.233 4.055 4.170 0.197 0.000 0.245 439 I C 2.843 178.839 176.117 -0.201 0.000 1.104 439 I CA 1.185 62.262 61.300 -0.371 0.000 1.397 439 I CB -0.358 37.538 38.000 -0.172 0.000 1.072 439 I HN 0.138 nan 8.210 nan 0.000 0.417 440 R N 1.206 121.614 120.500 -0.154 0.000 2.083 440 R HA -0.157 4.301 4.340 0.197 0.000 0.237 440 R C 2.004 178.253 176.300 -0.085 0.000 1.137 440 R CA 1.822 57.865 56.100 -0.094 0.000 0.951 440 R CB -1.841 28.414 30.300 -0.076 0.000 0.851 440 R HN 0.359 nan 8.270 nan 0.000 0.434 441 L N 0.189 121.349 121.223 -0.104 0.000 2.012 441 L HA -0.185 4.273 4.340 0.197 0.000 0.210 441 L C 2.930 179.780 176.870 -0.033 0.000 1.073 441 L CA 1.966 56.768 54.840 -0.064 0.000 0.748 441 L CB -0.504 41.532 42.059 -0.039 0.000 0.891 441 L HN 0.518 nan 8.230 nan 0.000 0.431 442 S N -0.342 115.324 115.700 -0.057 0.000 2.402 442 S HA -0.159 4.429 4.470 0.197 0.000 0.229 442 S C 1.291 175.899 174.600 0.013 0.000 1.021 442 S CA 0.867 59.078 58.200 0.017 0.000 0.974 442 S CB -0.216 63.026 63.200 0.069 0.000 0.800 442 S HN 0.401 nan 8.310 nan 0.000 0.484 443 E N 1.670 121.860 120.200 -0.016 0.000 2.651 443 E HA 0.094 4.562 4.350 0.197 0.000 0.236 443 E C -0.431 176.164 176.600 -0.008 0.000 1.422 443 E CA -0.160 56.236 56.400 -0.008 0.000 1.534 443 E CB -0.082 29.606 29.700 -0.019 0.000 1.381 443 E HN 0.391 nan 8.360 nan 0.000 0.435 444 N N 0.000 118.699 118.700 -0.001 0.000 1.763 444 N HA 0.000 4.858 4.740 0.197 0.000 0.220 444 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 444 N CB 0.000 38.479 38.487 -0.014 0.000 1.341 444 N HN 0.000 nan 8.380 nan 0.000 0.667