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 1m3u_1_E DATA FIRST_RESID 3 DATA SEQUENCE PTTISLLQKY KQEKKRFATI TAYDYSFAKL FADEGLNVML VGDSLGMTVQ DATA SEQUENCE GHDSTLPVTV ADIAYHTAAV RRGAPNCLLL ADLPFMAYAT PEQAFENAAT DATA SEQUENCE VMRAGANMVK IEGGEWLVET VQMLTERAVP VCGHLGLTPQ SVNIFGGYKV DATA SEQUENCE QGRGDEAGDQ LLSDALALEA AGAQLLVLEC VPVELAKRIT EALAIPVIGI DATA SEQUENCE GAGNVTDGQI LVMHDAFGIT GGHIPKFAKN FLAETGDIRA AVRQYMAEVE DATA SEQUENCE SGVYPGEEHS FH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.281 177.300 -0.031 0.000 1.155 3 P CA 0.000 63.089 63.100 -0.018 0.000 0.800 3 P CB 0.000 31.691 31.700 -0.015 0.000 0.726 4 T N 1.799 116.334 114.554 -0.030 0.000 2.870 4 T HA 0.550 4.895 4.350 -0.008 0.000 0.300 4 T C 0.260 174.919 174.700 -0.067 0.000 0.989 4 T CA 0.221 62.290 62.100 -0.052 0.000 1.139 4 T CB 0.168 69.013 68.868 -0.037 0.000 0.920 4 T HN 0.664 nan 8.240 nan 0.000 0.537 5 T N 0.220 114.713 114.554 -0.103 0.000 2.930 5 T HA 0.472 4.817 4.350 -0.008 0.000 0.290 5 T C 1.252 175.866 174.700 -0.142 0.000 1.052 5 T CA -0.957 61.081 62.100 -0.103 0.000 1.017 5 T CB 1.123 69.934 68.868 -0.095 0.000 1.137 5 T HN 0.237 nan 8.240 nan 0.000 0.511 6 I N 1.887 122.389 120.570 -0.114 0.000 2.335 6 I HA -0.156 4.009 4.170 -0.008 0.000 0.251 6 I C 2.483 178.503 176.117 -0.162 0.000 1.129 6 I CA 2.304 63.529 61.300 -0.125 0.000 1.402 6 I CB -0.754 37.201 38.000 -0.076 0.000 1.069 6 I HN 0.872 nan 8.210 nan 0.000 0.424 7 S N 0.380 115.992 115.700 -0.147 0.000 2.383 7 S HA -0.233 4.232 4.470 -0.008 0.000 0.229 7 S C 2.065 176.518 174.600 -0.245 0.000 1.030 7 S CA 1.366 59.474 58.200 -0.155 0.000 1.002 7 S CB -1.308 61.821 63.200 -0.119 0.000 0.829 7 S HN 0.465 nan 8.310 nan 0.000 0.467 8 L N 1.761 122.791 121.223 -0.321 0.000 2.012 8 L HA 0.021 4.356 4.340 -0.008 0.000 0.210 8 L C 2.321 178.667 176.870 -0.872 0.000 1.073 8 L CA 1.604 56.114 54.840 -0.550 0.000 0.748 8 L CB -0.880 40.875 42.059 -0.507 0.000 0.891 8 L HN 0.386 nan 8.230 nan 0.000 0.431 9 L N -1.159 119.658 121.223 -0.677 0.000 2.083 9 L HA -0.218 4.117 4.340 -0.008 0.000 0.209 9 L C 2.611 179.298 176.870 -0.306 0.000 1.083 9 L CA 1.393 55.839 54.840 -0.656 0.000 0.752 9 L CB -0.600 41.125 42.059 -0.557 0.000 0.899 9 L HN 0.385 nan 8.230 nan 0.000 0.433 10 Q N 0.981 120.657 119.800 -0.208 0.000 2.084 10 Q HA -0.249 4.086 4.340 -0.008 0.000 0.202 10 Q C 2.173 178.130 176.000 -0.072 0.000 0.978 10 Q CA 1.847 57.598 55.803 -0.087 0.000 0.844 10 Q CB -0.167 28.526 28.738 -0.076 0.000 0.898 10 Q HN 0.277 nan 8.270 nan 0.000 0.426 11 K N -0.719 119.588 120.400 -0.155 0.000 2.044 11 K HA -0.236 4.079 4.320 -0.008 0.000 0.210 11 K C 1.962 178.582 176.600 0.033 0.000 1.049 11 K CA 1.825 58.050 56.287 -0.102 0.000 0.927 11 K CB -0.543 31.843 32.500 -0.191 0.000 0.713 11 K HN 0.479 nan 8.250 nan 0.000 0.443 12 Y N 0.554 120.830 120.300 -0.039 0.000 2.224 12 Y HA -0.246 4.299 4.550 -0.009 0.000 0.289 12 Y C 2.646 178.604 175.900 0.096 0.000 1.146 12 Y CA 1.154 59.266 58.100 0.020 0.000 1.182 12 Y CB -0.068 38.389 38.460 -0.007 0.000 0.983 12 Y HN 0.228 nan 8.280 nan 0.000 0.524 13 K N 0.983 121.538 120.400 0.258 0.000 2.057 13 K HA -0.209 4.106 4.320 -0.008 0.000 0.206 13 K C 1.664 178.333 176.600 0.115 0.000 1.050 13 K CA 1.669 58.072 56.287 0.194 0.000 0.935 13 K CB -0.116 32.482 32.500 0.163 0.000 0.715 13 K HN 0.334 nan 8.250 nan 0.000 0.439 14 Q N -0.218 119.634 119.800 0.087 0.000 2.482 14 Q HA -0.055 4.280 4.340 -0.008 0.000 0.209 14 Q C 0.990 177.025 176.000 0.059 0.000 0.961 14 Q CA 0.698 56.534 55.803 0.056 0.000 0.945 14 Q CB 0.406 29.164 28.738 0.033 0.000 1.012 14 Q HN 0.420 nan 8.270 nan 0.000 0.515 15 E N 0.440 120.691 120.200 0.086 0.000 2.460 15 E HA 0.040 4.385 4.350 -0.008 0.000 0.200 15 E C -0.453 176.186 176.600 0.064 0.000 1.011 15 E CA -0.103 56.344 56.400 0.079 0.000 0.912 15 E CB 0.479 30.247 29.700 0.112 0.000 0.953 15 E HN 0.075 nan 8.360 nan 0.000 0.494 16 K N 1.036 121.479 120.400 0.072 0.000 3.096 16 K HA -0.208 4.107 4.320 -0.008 0.000 0.266 16 K C -0.289 176.333 176.600 0.035 0.000 1.043 16 K CA 0.479 56.795 56.287 0.048 0.000 0.758 16 K CB -1.115 31.401 32.500 0.027 0.000 1.260 16 K HN -0.043 nan 8.250 nan 0.000 0.481 17 K N 1.957 122.394 120.400 0.061 0.000 2.354 17 K HA 0.186 4.501 4.320 -0.008 0.000 0.257 17 K C -0.277 176.345 176.600 0.036 0.000 1.062 17 K CA -0.524 55.766 56.287 0.004 0.000 0.971 17 K CB 0.519 32.989 32.500 -0.050 0.000 1.305 17 K HN 0.112 nan 8.250 nan 0.000 0.449 18 R N 2.592 123.078 120.500 -0.023 0.000 2.679 18 R HA 0.092 4.427 4.340 -0.008 0.000 0.268 18 R C -0.209 176.049 176.300 -0.070 0.000 1.044 18 R CA 0.356 56.402 56.100 -0.090 0.000 1.105 18 R CB 0.239 30.457 30.300 -0.138 0.000 0.989 18 R HN 0.409 nan 8.270 nan 0.000 0.447 19 F N -1.095 118.775 119.950 -0.133 0.000 2.588 19 F HA 0.719 5.241 4.527 -0.009 0.000 0.310 19 F C -0.861 174.847 175.800 -0.153 0.000 1.082 19 F CA -1.475 56.425 58.000 -0.166 0.000 0.929 19 F CB 1.353 40.296 39.000 -0.095 0.000 1.254 19 F HN 0.460 nan 8.300 nan 0.000 0.455 20 A N 1.797 124.593 122.820 -0.040 0.000 2.310 20 A HA 0.794 5.109 4.320 -0.008 0.000 0.299 20 A C -0.087 177.543 177.584 0.076 0.000 1.147 20 A CA 0.127 52.037 52.037 -0.213 0.000 0.818 20 A CB 0.616 19.167 19.000 -0.748 0.000 1.096 20 A HN 1.203 nan 8.150 nan 0.000 0.495 21 T N -0.992 113.651 114.554 0.148 0.000 2.865 21 T HA 0.749 5.094 4.350 -0.008 0.000 0.294 21 T C -0.825 173.955 174.700 0.134 0.000 1.119 21 T CA -0.528 61.663 62.100 0.151 0.000 1.007 21 T CB 1.207 70.163 68.868 0.147 0.000 1.225 21 T HN 1.054 nan 8.240 nan 0.000 0.515 22 I N 1.031 121.599 120.570 -0.004 0.000 2.918 22 I HA 0.581 4.746 4.170 -0.008 0.000 0.301 22 I C -0.069 175.962 176.117 -0.142 0.000 1.312 22 I CA -0.216 60.990 61.300 -0.156 0.000 1.007 22 I CB 2.516 40.270 38.000 -0.409 0.000 1.281 22 I HN 1.148 nan 8.210 nan 0.000 0.440 23 T N 3.111 117.558 114.554 -0.178 0.000 2.904 23 T HA 0.908 5.253 4.350 -0.008 0.000 0.290 23 T C -0.328 174.180 174.700 -0.320 0.000 1.018 23 T CA -0.033 61.920 62.100 -0.245 0.000 1.075 23 T CB 1.319 70.060 68.868 -0.213 0.000 0.986 23 T HN 1.125 nan 8.240 nan 0.000 0.523 24 A N 1.619 124.123 122.820 -0.526 0.000 2.574 24 A HA 0.668 4.983 4.320 -0.008 0.000 0.297 24 A C -1.057 176.195 177.584 -0.554 0.000 1.062 24 A CA -1.039 50.761 52.037 -0.393 0.000 0.686 24 A CB 0.899 19.963 19.000 0.108 0.000 1.285 24 A HN 0.936 nan 8.150 nan 0.000 0.403 25 Y N 0.105 120.518 120.300 0.189 0.000 2.728 25 Y HA 0.334 4.879 4.550 -0.008 0.000 0.256 25 Y C -0.067 176.015 175.900 0.303 0.000 1.112 25 Y CA -0.144 58.069 58.100 0.188 0.000 1.240 25 Y CB 0.762 39.239 38.460 0.028 0.000 1.337 25 Y HN 0.820 nan 8.280 nan 0.000 0.559 26 D N -3.456 117.152 120.400 0.346 0.000 2.615 26 D HA 0.079 4.714 4.640 -0.008 0.000 0.267 26 D C 0.348 176.764 176.300 0.193 0.000 1.236 26 D CA -0.949 53.222 54.000 0.284 0.000 0.839 26 D CB 0.389 41.389 40.800 0.333 0.000 1.380 26 D HN -0.102 nan 8.370 nan 0.000 0.433 27 Y N 1.280 121.604 120.300 0.040 0.000 2.097 27 Y HA -0.193 4.351 4.550 -0.009 0.000 0.282 27 Y C 2.023 177.889 175.900 -0.058 0.000 1.152 27 Y CA 2.456 60.549 58.100 -0.013 0.000 1.136 27 Y CB -0.388 38.055 38.460 -0.029 0.000 0.975 27 Y HN 0.394 nan 8.280 nan 0.000 0.498 28 S N 0.090 115.775 115.700 -0.025 0.000 2.368 28 S HA -0.169 4.296 4.470 -0.008 0.000 0.225 28 S C 1.752 176.052 174.600 -0.500 0.000 1.030 28 S CA 1.643 59.676 58.200 -0.277 0.000 0.999 28 S CB -0.705 62.376 63.200 -0.199 0.000 0.844 28 S HN 0.502 nan 8.310 nan 0.000 0.459 29 F N 1.551 121.296 119.950 -0.341 0.000 2.293 29 F HA 0.087 4.609 4.527 -0.008 0.000 0.297 29 F C 2.460 177.664 175.800 -0.993 0.000 1.089 29 F CA 0.535 58.121 58.000 -0.691 0.000 1.377 29 F CB -0.471 38.212 39.000 -0.528 0.000 1.051 29 F HN 0.159 nan 8.300 nan 0.000 0.511 30 A N 0.322 122.948 122.820 -0.324 0.000 1.858 30 A HA -0.265 4.050 4.320 -0.008 0.000 0.216 30 A C 2.213 179.651 177.584 -0.244 0.000 1.190 30 A CA 2.026 53.955 52.037 -0.180 0.000 0.617 30 A CB -0.801 18.154 19.000 -0.075 0.000 0.827 30 A HN 0.327 nan 8.150 nan 0.000 0.443 31 K N -0.481 119.684 120.400 -0.393 0.000 2.063 31 K HA -0.144 4.171 4.320 -0.008 0.000 0.208 31 K C 2.003 178.435 176.600 -0.281 0.000 1.048 31 K CA 1.601 57.663 56.287 -0.375 0.000 0.928 31 K CB -0.354 31.776 32.500 -0.616 0.000 0.713 31 K HN 0.433 nan 8.250 nan 0.000 0.442 32 L N 0.371 121.365 121.223 -0.382 0.000 2.013 32 L HA -0.212 4.123 4.340 -0.008 0.000 0.212 32 L C 2.061 178.871 176.870 -0.101 0.000 1.073 32 L CA 1.506 56.161 54.840 -0.309 0.000 0.753 32 L CB -0.274 41.503 42.059 -0.471 0.000 0.890 32 L HN 0.159 nan 8.230 nan 0.000 0.432 33 F N -0.104 119.829 119.950 -0.029 0.000 2.163 33 F HA -0.067 4.454 4.527 -0.009 0.000 0.297 33 F C 2.637 178.430 175.800 -0.012 0.000 1.094 33 F CA 0.644 58.647 58.000 0.005 0.000 1.290 33 F CB -1.658 37.373 39.000 0.051 0.000 1.017 33 F HN 0.145 nan 8.300 nan 0.000 0.483 34 A N 0.394 123.301 122.820 0.144 0.000 1.892 34 A HA -0.230 4.085 4.320 -0.008 0.000 0.218 34 A C 1.937 179.542 177.584 0.034 0.000 1.188 34 A CA 2.277 54.352 52.037 0.064 0.000 0.631 34 A CB -0.993 18.009 19.000 0.005 0.000 0.822 34 A HN 0.299 nan 8.150 nan 0.000 0.447 35 D N -0.222 120.180 120.400 0.004 0.000 2.264 35 D HA -0.065 4.570 4.640 -0.008 0.000 0.208 35 D C 1.428 177.732 176.300 0.006 0.000 0.966 35 D CA 0.881 54.874 54.000 -0.011 0.000 0.864 35 D CB -0.159 40.615 40.800 -0.043 0.000 0.933 35 D HN 0.468 nan 8.370 nan 0.000 0.499 36 E N -0.394 119.827 120.200 0.034 0.000 2.479 36 E HA 0.170 4.515 4.350 -0.008 0.000 0.193 36 E C 1.280 177.899 176.600 0.032 0.000 1.049 36 E CA 0.339 56.758 56.400 0.033 0.000 0.870 36 E CB 0.406 30.136 29.700 0.051 0.000 0.944 36 E HN 0.263 nan 8.360 nan 0.000 0.492 37 G N 1.807 110.631 108.800 0.040 0.000 2.132 37 G HA2 -0.260 3.695 3.960 -0.008 0.000 0.228 37 G HA3 -0.260 3.695 3.960 -0.008 0.000 0.228 37 G C -0.121 174.804 174.900 0.041 0.000 1.000 37 G CA 0.225 45.344 45.100 0.032 0.000 0.693 37 G HN 0.225 nan 8.290 nan 0.000 0.515 38 L N 1.009 122.274 121.223 0.069 0.000 2.315 38 L HA 0.574 4.909 4.340 -0.008 0.000 0.278 38 L C 0.482 177.407 176.870 0.092 0.000 1.088 38 L CA -0.746 54.135 54.840 0.069 0.000 0.899 38 L CB 0.098 42.196 42.059 0.064 0.000 1.277 38 L HN 0.122 nan 8.230 nan 0.000 0.431 39 N N 3.215 121.955 118.700 0.067 0.000 2.214 39 N HA 0.152 4.887 4.740 -0.008 0.000 0.214 39 N C -0.813 174.727 175.510 0.049 0.000 1.132 39 N CA 0.143 53.228 53.050 0.059 0.000 0.856 39 N CB 1.195 39.706 38.487 0.040 0.000 1.020 39 N HN 0.296 nan 8.380 nan 0.000 0.509 40 V N 1.959 121.908 119.914 0.058 0.000 2.409 40 V HA 0.466 4.581 4.120 -0.008 0.000 0.290 40 V C -0.231 175.895 176.094 0.054 0.000 1.017 40 V CA -0.366 61.966 62.300 0.053 0.000 0.841 40 V CB 1.745 33.609 31.823 0.069 0.000 1.003 40 V HN 0.015 nan 8.190 nan 0.000 0.426 41 M N 5.503 125.132 119.600 0.048 0.000 2.464 41 M HA 0.606 5.081 4.480 -0.008 0.000 0.308 41 M C -1.425 174.889 176.300 0.024 0.000 1.127 41 M CA -0.804 54.519 55.300 0.038 0.000 0.913 41 M CB 2.681 35.326 32.600 0.074 0.000 1.689 41 M HN 0.476 nan 8.290 nan 0.000 0.445 42 L N 3.621 124.841 121.223 -0.005 0.000 2.298 42 L HA 0.492 4.827 4.340 -0.008 0.000 0.284 42 L C -0.983 175.880 176.870 -0.012 0.000 1.013 42 L CA -0.433 54.414 54.840 0.010 0.000 0.824 42 L CB 1.595 43.665 42.059 0.018 0.000 1.221 42 L HN 0.510 nan 8.230 nan 0.000 0.418 43 V N 6.094 126.042 119.914 0.057 0.000 2.287 43 V HA 0.456 4.571 4.120 -0.008 0.000 0.246 43 V C 1.091 177.315 176.094 0.216 0.000 1.165 43 V CA 0.035 62.419 62.300 0.141 0.000 1.088 43 V CB -0.249 31.685 31.823 0.185 0.000 1.242 43 V HN 0.899 nan 8.190 nan 0.000 0.497 44 G N 2.711 111.685 108.800 0.290 0.000 2.451 44 G HA2 0.375 4.330 3.960 -0.008 0.000 0.303 44 G HA3 0.375 4.330 3.960 -0.008 0.000 0.303 44 G C 0.661 175.721 174.900 0.268 0.000 1.166 44 G CA -0.244 45.017 45.100 0.268 0.000 0.884 44 G HN 0.730 nan 8.290 nan 0.000 0.514 45 D N -0.461 120.063 120.400 0.206 0.000 2.378 45 D HA -0.164 4.471 4.640 -0.008 0.000 0.222 45 D C 2.161 178.532 176.300 0.118 0.000 0.980 45 D CA 1.018 55.115 54.000 0.161 0.000 0.907 45 D CB -0.283 40.624 40.800 0.177 0.000 0.899 45 D HN 0.322 nan 8.370 nan 0.000 0.527 46 S N 0.899 116.685 115.700 0.142 0.000 2.420 46 S HA -0.265 4.200 4.470 -0.008 0.000 0.237 46 S C 2.057 176.610 174.600 -0.078 0.000 1.023 46 S CA 1.145 59.398 58.200 0.088 0.000 0.991 46 S CB -1.046 62.256 63.200 0.169 0.000 0.792 46 S HN 0.489 nan 8.310 nan 0.000 0.488 47 L N 1.633 122.718 121.223 -0.229 0.000 2.189 47 L HA 0.176 4.511 4.340 -0.008 0.000 0.214 47 L C 2.268 178.983 176.870 -0.258 0.000 1.097 47 L CA 1.687 56.173 54.840 -0.591 0.000 0.764 47 L CB -1.718 39.901 42.059 -0.734 0.000 0.900 47 L HN 0.233 nan 8.230 nan 0.000 0.436 48 G N -0.023 108.738 108.800 -0.064 0.000 2.475 48 G HA2 -0.250 3.705 3.960 -0.008 0.000 0.220 48 G HA3 -0.250 3.705 3.960 -0.008 0.000 0.220 48 G C 1.388 176.324 174.900 0.059 0.000 1.125 48 G CA 1.610 46.754 45.100 0.074 0.000 0.755 48 G HN 0.538 nan 8.290 nan 0.000 0.565 49 M N 0.044 119.624 119.600 -0.034 0.000 2.556 49 M HA 0.069 4.544 4.480 -0.008 0.000 0.259 49 M C 2.925 179.133 176.300 -0.154 0.000 1.175 49 M CA 1.558 56.824 55.300 -0.058 0.000 1.202 49 M CB -0.464 32.113 32.600 -0.038 0.000 1.298 49 M HN 0.260 nan 8.290 nan 0.000 0.492 50 T N -1.312 113.094 114.554 -0.246 0.000 2.904 50 T HA 0.027 4.372 4.350 -0.008 0.000 0.267 50 T C 1.651 176.082 174.700 -0.449 0.000 1.059 50 T CA 0.939 62.805 62.100 -0.389 0.000 1.137 50 T CB -0.484 68.070 68.868 -0.523 0.000 0.879 50 T HN 0.130 nan 8.240 nan 0.000 0.467 51 V N 1.074 120.739 119.914 -0.414 0.000 2.521 51 V HA 0.083 4.198 4.120 -0.008 0.000 0.239 51 V C 2.742 178.741 176.094 -0.159 0.000 1.053 51 V CA 0.973 63.097 62.300 -0.293 0.000 1.073 51 V CB -0.401 31.193 31.823 -0.382 0.000 0.746 51 V HN 0.382 nan 8.190 nan 0.000 0.476 52 Q N 0.136 119.847 119.800 -0.149 0.000 2.212 52 Q HA 0.206 4.541 4.340 -0.008 0.000 0.199 52 Q C 1.609 177.442 176.000 -0.278 0.000 0.950 52 Q CA 0.885 56.597 55.803 -0.151 0.000 0.863 52 Q CB 0.349 29.050 28.738 -0.060 0.000 0.944 52 Q HN 0.740 nan 8.270 nan 0.000 0.465 53 G N 0.917 109.580 108.800 -0.229 0.000 2.132 53 G HA2 -0.196 3.759 3.960 -0.008 0.000 0.234 53 G HA3 -0.196 3.759 3.960 -0.008 0.000 0.234 53 G C -0.171 174.600 174.900 -0.215 0.000 0.989 53 G CA -0.245 44.731 45.100 -0.206 0.000 0.676 53 G HN 0.305 nan 8.290 nan 0.000 0.522 54 H N 0.375 119.426 119.070 -0.032 0.000 2.544 54 H HA 0.296 4.847 4.556 -0.008 0.000 0.365 54 H C 1.240 176.559 175.328 -0.015 0.000 1.268 54 H CA 0.526 56.563 56.048 -0.018 0.000 1.400 54 H CB 1.062 30.817 29.762 -0.011 0.000 1.538 54 H HN 0.364 nan 8.280 nan 0.000 0.597 55 D N -0.748 119.738 120.400 0.143 0.000 2.339 55 D HA -0.026 4.609 4.640 -0.008 0.000 0.217 55 D C 0.323 176.687 176.300 0.107 0.000 1.050 55 D CA -0.086 53.967 54.000 0.088 0.000 0.856 55 D CB 0.265 41.107 40.800 0.071 0.000 0.922 55 D HN 0.348 nan 8.370 nan 0.000 0.518 56 S N -1.575 114.187 115.700 0.103 0.000 2.656 56 S HA 0.401 4.866 4.470 -0.008 0.000 0.273 56 S C 0.701 175.339 174.600 0.064 0.000 1.168 56 S CA -0.051 58.207 58.200 0.098 0.000 0.817 56 S CB 1.038 64.260 63.200 0.036 0.000 1.146 56 S HN 0.019 nan 8.310 nan 0.000 0.475 57 T N -0.578 114.013 114.554 0.062 0.000 3.100 57 T HA 0.163 4.508 4.350 -0.008 0.000 0.253 57 T C 1.553 176.258 174.700 0.008 0.000 1.118 57 T CA 0.383 62.518 62.100 0.058 0.000 1.058 57 T CB -0.604 68.328 68.868 0.107 0.000 0.953 57 T HN 0.376 nan 8.240 nan 0.000 0.515 58 L N 1.685 122.847 121.223 -0.102 0.000 2.079 58 L HA 0.096 4.431 4.340 -0.008 0.000 0.210 58 L C -0.484 176.357 176.870 -0.048 0.000 1.081 58 L CA 1.527 56.250 54.840 -0.196 0.000 0.752 58 L CB -1.447 40.271 42.059 -0.568 0.000 0.896 58 L HN 0.241 nan 8.230 nan 0.000 0.433 59 P HA -0.062 nan 4.420 nan 0.000 0.225 59 P C 0.232 177.502 177.300 -0.050 0.000 1.148 59 P CA 0.518 63.492 63.100 -0.210 0.000 0.779 59 P CB -0.017 31.238 31.700 -0.743 0.000 0.780 60 V N 1.087 121.020 119.914 0.032 0.000 2.529 60 V HA 0.065 4.180 4.120 -0.008 0.000 0.292 60 V C 1.119 177.288 176.094 0.124 0.000 1.028 60 V CA 0.340 62.702 62.300 0.103 0.000 1.074 60 V CB 0.073 31.972 31.823 0.127 0.000 0.958 60 V HN 0.205 nan 8.190 nan 0.000 0.481 61 T N 1.706 116.333 114.554 0.122 0.000 2.936 61 T HA 0.446 4.791 4.350 -0.008 0.000 0.282 61 T C 1.072 175.850 174.700 0.131 0.000 1.003 61 T CA -0.633 61.534 62.100 0.112 0.000 1.005 61 T CB 1.643 70.562 68.868 0.086 0.000 1.097 61 T HN 0.135 nan 8.240 nan 0.000 0.532 62 V N 1.367 121.349 119.914 0.114 0.000 2.392 62 V HA -0.123 3.992 4.120 -0.008 0.000 0.249 62 V C 3.092 179.264 176.094 0.129 0.000 1.059 62 V CA 2.314 64.688 62.300 0.123 0.000 1.051 62 V CB -1.608 30.276 31.823 0.101 0.000 0.658 62 V HN 1.070 nan 8.190 nan 0.000 0.455 63 A N -0.241 122.645 122.820 0.110 0.000 1.969 63 A HA -0.217 4.098 4.320 -0.008 0.000 0.218 63 A C 1.982 179.658 177.584 0.154 0.000 1.169 63 A CA 1.820 53.923 52.037 0.111 0.000 0.635 63 A CB -0.507 18.536 19.000 0.070 0.000 0.810 63 A HN 0.543 nan 8.150 nan 0.000 0.445 64 D N 0.332 120.835 120.400 0.172 0.000 2.084 64 D HA -0.133 4.502 4.640 -0.008 0.000 0.194 64 D C 1.934 178.461 176.300 0.379 0.000 0.990 64 D CA 1.081 55.241 54.000 0.266 0.000 0.826 64 D CB -0.328 40.626 40.800 0.257 0.000 0.971 64 D HN 0.326 nan 8.370 nan 0.000 0.453 65 I N 1.417 122.161 120.570 0.289 0.000 2.208 65 I HA -0.236 3.929 4.170 -0.008 0.000 0.245 65 I C 2.476 178.748 176.117 0.258 0.000 1.097 65 I CA 0.853 62.323 61.300 0.283 0.000 1.363 65 I CB -1.270 36.857 38.000 0.211 0.000 1.051 65 I HN -0.107 nan 8.210 nan 0.000 0.413 66 A N -0.036 122.909 122.820 0.209 0.000 1.933 66 A HA -0.269 4.046 4.320 -0.008 0.000 0.218 66 A C 2.349 180.038 177.584 0.175 0.000 1.175 66 A CA 1.329 53.466 52.037 0.168 0.000 0.628 66 A CB -1.040 18.042 19.000 0.138 0.000 0.814 66 A HN 0.462 nan 8.150 nan 0.000 0.444 67 Y N 0.449 120.783 120.300 0.057 0.000 2.097 67 Y HA -0.282 4.263 4.550 -0.008 0.000 0.282 67 Y C 2.545 178.414 175.900 -0.051 0.000 1.152 67 Y CA 2.322 60.399 58.100 -0.038 0.000 1.136 67 Y CB -0.531 37.847 38.460 -0.136 0.000 0.975 67 Y HN 0.499 nan 8.280 nan 0.000 0.498 68 H N -1.369 117.756 119.070 0.091 0.000 2.423 68 H HA -0.085 4.466 4.556 -0.009 0.000 0.297 68 H C 2.145 177.505 175.328 0.053 0.000 1.075 68 H CA 1.737 57.812 56.048 0.045 0.000 1.342 68 H CB -0.486 29.414 29.762 0.230 0.000 1.395 68 H HN 0.364 nan 8.280 nan 0.000 0.530 69 T N 0.881 115.544 114.554 0.181 0.000 2.746 69 T HA -0.096 4.249 4.350 -0.008 0.000 0.267 69 T C 2.327 177.070 174.700 0.071 0.000 1.039 69 T CA 1.195 63.371 62.100 0.127 0.000 1.142 69 T CB -0.297 68.646 68.868 0.124 0.000 0.866 69 T HN 0.441 nan 8.240 nan 0.000 0.444 70 A N 1.382 124.223 122.820 0.034 0.000 1.902 70 A HA 0.173 4.488 4.320 -0.008 0.000 0.217 70 A C 2.639 180.221 177.584 -0.003 0.000 1.181 70 A CA 1.820 53.864 52.037 0.011 0.000 0.623 70 A CB -1.107 17.892 19.000 -0.002 0.000 0.818 70 A HN 0.499 nan 8.150 nan 0.000 0.443 71 A N -0.557 122.226 122.820 -0.062 0.000 1.877 71 A HA -0.040 4.275 4.320 -0.008 0.000 0.216 71 A C 2.229 179.867 177.584 0.090 0.000 1.186 71 A CA 1.887 53.915 52.037 -0.014 0.000 0.620 71 A CB -0.990 17.948 19.000 -0.103 0.000 0.822 71 A HN 0.409 nan 8.150 nan 0.000 0.443 72 V N 0.023 119.989 119.914 0.086 0.000 2.407 72 V HA -0.214 3.901 4.120 -0.008 0.000 0.248 72 V C 2.672 178.803 176.094 0.061 0.000 1.055 72 V CA 2.305 64.653 62.300 0.080 0.000 1.049 72 V CB -0.796 31.080 31.823 0.089 0.000 0.662 72 V HN 0.652 nan 8.190 nan 0.000 0.455 73 R N 0.679 121.217 120.500 0.063 0.000 2.115 73 R HA -0.078 4.257 4.340 -0.008 0.000 0.230 73 R C 2.272 178.612 176.300 0.066 0.000 1.111 73 R CA 1.506 57.638 56.100 0.054 0.000 0.976 73 R CB -0.462 29.867 30.300 0.048 0.000 0.870 73 R HN 0.431 nan 8.270 nan 0.000 0.445 74 R N -1.146 119.414 120.500 0.101 0.000 2.115 74 R HA 0.032 4.367 4.340 -0.008 0.000 0.230 74 R C 2.122 178.563 176.300 0.234 0.000 1.111 74 R CA 1.256 57.454 56.100 0.162 0.000 0.976 74 R CB -0.348 30.058 30.300 0.177 0.000 0.870 74 R HN 0.421 nan 8.270 nan 0.000 0.445 75 G N 0.006 108.880 108.800 0.123 0.000 2.464 75 G HA2 0.016 3.971 3.960 -0.008 0.000 0.217 75 G HA3 0.016 3.971 3.960 -0.008 0.000 0.217 75 G C 0.402 175.207 174.900 -0.159 0.000 1.138 75 G CA 0.509 45.452 45.100 -0.262 0.000 0.793 75 G HN 0.327 nan 8.290 nan 0.000 0.539 76 A N 0.217 123.010 122.820 -0.045 0.000 3.216 76 A HA 0.662 4.977 4.320 -0.008 0.000 0.321 76 A C -1.801 175.789 177.584 0.011 0.000 1.042 76 A CA -0.814 51.212 52.037 -0.018 0.000 0.838 76 A CB 1.150 20.151 19.000 0.003 0.000 1.136 76 A HN 0.007 nan 8.150 nan 0.000 0.483 77 P HA -0.073 nan 4.420 nan 0.000 0.225 77 P C 0.708 178.017 177.300 0.014 0.000 1.148 77 P CA 1.143 64.255 63.100 0.021 0.000 0.779 77 P CB 0.275 31.989 31.700 0.023 0.000 0.780 78 N N -1.504 117.203 118.700 0.010 0.000 2.187 78 N HA 0.046 4.781 4.740 -0.008 0.000 0.212 78 N C 0.336 175.850 175.510 0.007 0.000 1.152 78 N CA -0.035 53.019 53.050 0.006 0.000 0.872 78 N CB -0.030 38.458 38.487 0.002 0.000 1.025 78 N HN 0.255 nan 8.380 nan 0.000 0.514 79 C N 0.342 119.651 119.300 0.015 0.000 2.595 79 C HA 0.494 4.949 4.460 -0.008 0.000 0.384 79 C C 0.884 175.881 174.990 0.011 0.000 1.289 79 C CA -1.416 57.613 59.018 0.019 0.000 2.372 79 C CB -0.264 27.499 27.740 0.038 0.000 2.593 79 C HN 0.198 nan 8.230 nan 0.000 0.639 80 L N 2.966 124.191 121.223 0.005 0.000 2.369 80 L HA 0.466 4.801 4.340 -0.008 0.000 0.279 80 L C -0.288 176.592 176.870 0.017 0.000 1.108 80 L CA 0.013 54.853 54.840 -0.001 0.000 0.852 80 L CB -0.143 41.902 42.059 -0.023 0.000 1.169 80 L HN 0.846 nan 8.230 nan 0.000 0.452 81 L N 6.019 127.255 121.223 0.021 0.000 2.316 81 L HA 0.455 4.790 4.340 -0.008 0.000 0.280 81 L C -1.254 175.637 176.870 0.035 0.000 1.006 81 L CA -0.739 54.121 54.840 0.034 0.000 0.836 81 L CB 1.198 43.281 42.059 0.041 0.000 1.221 81 L HN 0.533 nan 8.230 nan 0.000 0.418 82 L N 4.729 125.975 121.223 0.038 0.000 2.307 82 L HA 0.703 5.038 4.340 -0.008 0.000 0.282 82 L C 0.094 176.999 176.870 0.059 0.000 1.051 82 L CA 0.058 54.923 54.840 0.040 0.000 0.804 82 L CB 1.671 43.750 42.059 0.034 0.000 1.197 82 L HN 0.635 nan 8.230 nan 0.000 0.431 83 A N 1.959 124.819 122.820 0.066 0.000 2.356 83 A HA 0.603 4.918 4.320 -0.008 0.000 0.310 83 A C -0.867 176.774 177.584 0.094 0.000 1.075 83 A CA -0.741 51.352 52.037 0.094 0.000 0.746 83 A CB 0.584 19.644 19.000 0.101 0.000 1.221 83 A HN 0.611 nan 8.150 nan 0.000 0.443 84 D N 1.402 121.875 120.400 0.122 0.000 2.414 84 D HA 0.259 4.894 4.640 -0.008 0.000 0.242 84 D C -0.076 176.303 176.300 0.132 0.000 1.129 84 D CA 0.598 54.674 54.000 0.127 0.000 0.885 84 D CB 0.825 41.728 40.800 0.172 0.000 1.198 84 D HN 0.431 nan 8.370 nan 0.000 0.437 85 L N 4.554 125.844 121.223 0.111 0.000 2.276 85 L HA 0.291 4.626 4.340 -0.008 0.000 0.286 85 L C -1.777 175.279 176.870 0.310 0.000 1.061 85 L CA -1.528 53.424 54.840 0.187 0.000 0.807 85 L CB 1.279 43.437 42.059 0.164 0.000 1.177 85 L HN 0.167 nan 8.230 nan 0.000 0.429 86 P HA 0.052 nan 4.420 nan 0.000 0.302 86 P C -0.453 177.030 177.300 0.304 0.000 1.307 86 P CA -0.662 62.611 63.100 0.288 0.000 0.754 86 P CB 0.489 32.321 31.700 0.219 0.000 1.298 87 F N 0.914 120.921 119.950 0.095 0.000 2.612 87 F HA 0.080 4.599 4.527 -0.012 0.000 0.389 87 F C 1.270 177.032 175.800 -0.063 0.000 1.055 87 F CA 0.266 58.266 58.000 0.000 0.000 1.232 87 F CB -0.447 38.545 39.000 -0.014 0.000 1.044 87 F HN 0.296 nan 8.300 nan 0.000 0.560 88 M N 4.275 123.430 119.600 -0.742 0.000 2.682 88 M HA -0.275 4.200 4.480 -0.008 0.000 0.196 88 M C 0.472 176.531 176.300 -0.402 0.000 0.542 88 M CA 1.208 56.054 55.300 -0.757 0.000 0.593 88 M CB -1.517 30.443 32.600 -1.066 0.000 2.183 88 M HN 0.772 nan 8.290 nan 0.000 0.663 89 A N -0.825 121.854 122.820 -0.235 0.000 2.348 89 A HA 0.411 4.726 4.320 -0.008 0.000 0.224 89 A C 0.518 178.171 177.584 0.116 0.000 1.227 89 A CA 0.671 52.706 52.037 -0.004 0.000 0.885 89 A CB -0.254 18.828 19.000 0.137 0.000 0.933 89 A HN 1.061 nan 8.150 nan 0.000 0.506 90 Y N -4.959 115.343 120.300 0.003 0.000 2.734 90 Y HA 0.672 5.219 4.550 -0.006 0.000 0.251 90 Y C 1.046 176.996 175.900 0.085 0.000 1.049 90 Y CA -0.371 57.740 58.100 0.018 0.000 1.103 90 Y CB -0.552 37.919 38.460 0.018 0.000 1.201 90 Y HN 0.032 nan 8.280 nan 0.000 0.618 91 A N 0.732 123.504 122.820 -0.079 0.000 2.014 91 A HA 0.137 4.452 4.320 -0.008 0.000 0.218 91 A C 1.247 178.849 177.584 0.030 0.000 1.163 91 A CA 1.569 53.572 52.037 -0.058 0.000 0.652 91 A CB -0.481 18.415 19.000 -0.173 0.000 0.808 91 A HN 0.529 nan 8.150 nan 0.000 0.449 92 T N -5.924 108.621 114.554 -0.014 0.000 2.906 92 T HA 0.547 4.892 4.350 -0.008 0.000 0.295 92 T C -2.471 172.141 174.700 -0.146 0.000 1.075 92 T CA -1.717 60.358 62.100 -0.043 0.000 1.005 92 T CB 1.871 70.690 68.868 -0.081 0.000 1.136 92 T HN -0.136 nan 8.240 nan 0.000 0.498 93 P HA -0.125 nan 4.420 nan 0.000 0.216 93 P C 1.403 177.960 177.300 -1.238 0.000 1.153 93 P CA 1.169 63.918 63.100 -0.585 0.000 0.858 93 P CB 0.155 31.631 31.700 -0.373 0.000 0.789 94 E N -0.009 119.739 120.200 -0.753 0.000 2.110 94 E HA -0.245 4.100 4.350 -0.008 0.000 0.193 94 E C 1.933 178.353 176.600 -0.300 0.000 0.988 94 E CA 1.114 57.188 56.400 -0.544 0.000 0.804 94 E CB -0.326 29.273 29.700 -0.168 0.000 0.745 94 E HN 0.279 nan 8.360 nan 0.000 0.458 95 Q N 0.070 119.744 119.800 -0.211 0.000 2.123 95 Q HA -0.081 4.254 4.340 -0.008 0.000 0.199 95 Q C 2.261 178.231 176.000 -0.049 0.000 0.966 95 Q CA 1.169 56.919 55.803 -0.089 0.000 0.845 95 Q CB -0.123 28.575 28.738 -0.068 0.000 0.907 95 Q HN 0.383 nan 8.270 nan 0.000 0.439 96 A N 0.932 123.692 122.820 -0.100 0.000 1.892 96 A HA -0.214 4.101 4.320 -0.008 0.000 0.218 96 A C 1.731 179.387 177.584 0.120 0.000 1.188 96 A CA 1.488 53.535 52.037 0.016 0.000 0.631 96 A CB -0.814 18.184 19.000 -0.004 0.000 0.822 96 A HN 0.299 nan 8.150 nan 0.000 0.447 97 F N -0.027 119.952 119.950 0.048 0.000 2.095 97 F HA -0.136 4.387 4.527 -0.007 0.000 0.298 97 F C 2.341 178.162 175.800 0.035 0.000 1.104 97 F CA 1.511 59.531 58.000 0.034 0.000 1.232 97 F CB -1.353 37.663 39.000 0.026 0.000 0.987 97 F HN 0.358 nan 8.300 nan 0.000 0.475 98 E N 0.510 120.839 120.200 0.215 0.000 2.077 98 E HA -0.169 4.176 4.350 -0.008 0.000 0.193 98 E C 1.934 178.598 176.600 0.108 0.000 0.989 98 E CA 1.543 58.023 56.400 0.133 0.000 0.800 98 E CB -0.274 29.479 29.700 0.088 0.000 0.746 98 E HN 0.200 nan 8.360 nan 0.000 0.452 99 N N 0.050 118.813 118.700 0.104 0.000 2.207 99 N HA -0.052 4.682 4.740 -0.008 0.000 0.182 99 N C 1.631 177.205 175.510 0.107 0.000 1.020 99 N CA 1.268 54.379 53.050 0.101 0.000 0.858 99 N CB -0.534 38.015 38.487 0.103 0.000 0.991 99 N HN 0.268 nan 8.380 nan 0.000 0.427 100 A N 1.356 124.247 122.820 0.118 0.000 1.883 100 A HA -0.067 4.248 4.320 -0.008 0.000 0.217 100 A C 2.380 180.018 177.584 0.089 0.000 1.186 100 A CA 2.131 54.230 52.037 0.102 0.000 0.624 100 A CB -0.903 18.165 19.000 0.114 0.000 0.822 100 A HN 0.317 nan 8.150 nan 0.000 0.444 101 A N -1.225 121.653 122.820 0.097 0.000 1.933 101 A HA -0.091 4.224 4.320 -0.008 0.000 0.218 101 A C 2.300 179.924 177.584 0.068 0.000 1.175 101 A CA 2.326 54.407 52.037 0.074 0.000 0.628 101 A CB -1.272 17.772 19.000 0.074 0.000 0.814 101 A HN 0.447 nan 8.150 nan 0.000 0.444 102 T N -0.076 114.524 114.554 0.076 0.000 2.708 102 T HA -0.151 4.194 4.350 -0.008 0.000 0.266 102 T C 2.012 176.759 174.700 0.077 0.000 1.037 102 T CA 2.208 64.353 62.100 0.074 0.000 1.146 102 T CB -0.711 68.204 68.868 0.079 0.000 0.865 102 T HN 0.672 nan 8.240 nan 0.000 0.435 103 V N -0.474 119.491 119.914 0.084 0.000 2.548 103 V HA -0.007 4.108 4.120 -0.008 0.000 0.249 103 V C 2.245 178.383 176.094 0.072 0.000 1.055 103 V CA 1.304 63.657 62.300 0.088 0.000 1.065 103 V CB -0.917 30.966 31.823 0.100 0.000 0.681 103 V HN 0.387 nan 8.190 nan 0.000 0.462 104 M N -0.015 119.622 119.600 0.062 0.000 2.132 104 M HA -0.056 4.419 4.480 -0.008 0.000 0.263 104 M C 2.607 178.933 176.300 0.043 0.000 1.065 104 M CA 1.941 57.270 55.300 0.048 0.000 1.122 104 M CB -0.377 32.246 32.600 0.039 0.000 1.365 104 M HN 0.241 nan 8.290 nan 0.000 0.411 105 R N 0.063 120.590 120.500 0.045 0.000 2.120 105 R HA -0.073 4.262 4.340 -0.008 0.000 0.234 105 R C 2.061 178.387 176.300 0.044 0.000 1.123 105 R CA 1.360 57.485 56.100 0.041 0.000 0.975 105 R CB -0.430 29.895 30.300 0.041 0.000 0.866 105 R HN 0.351 nan 8.270 nan 0.000 0.446 106 A N -0.276 122.577 122.820 0.055 0.000 2.206 106 A HA 0.146 4.461 4.320 -0.008 0.000 0.211 106 A C 1.467 179.083 177.584 0.054 0.000 1.158 106 A CA 1.202 53.275 52.037 0.059 0.000 0.761 106 A CB 0.137 19.183 19.000 0.077 0.000 0.801 106 A HN 0.481 nan 8.150 nan 0.000 0.473 107 G N -2.674 106.155 108.800 0.049 0.000 2.318 107 G HA2 0.243 4.198 3.960 -0.008 0.000 0.172 107 G HA3 0.243 4.198 3.960 -0.008 0.000 0.172 107 G C 0.434 175.360 174.900 0.044 0.000 1.002 107 G CA 0.025 45.151 45.100 0.044 0.000 0.697 107 G HN 1.319 nan 8.290 nan 0.000 0.483 108 A N 0.137 122.987 122.820 0.050 0.000 2.448 108 A HA 0.616 4.931 4.320 -0.008 0.000 0.239 108 A C 0.935 178.538 177.584 0.032 0.000 1.080 108 A CA 1.104 53.169 52.037 0.047 0.000 0.779 108 A CB 0.133 19.166 19.000 0.056 0.000 1.026 108 A HN 0.451 nan 8.150 nan 0.000 0.499 109 N N -0.765 117.949 118.700 0.024 0.000 2.282 109 N HA 0.302 5.037 4.740 -0.008 0.000 0.185 109 N C -0.097 175.418 175.510 0.009 0.000 1.099 109 N CA 0.272 53.329 53.050 0.012 0.000 0.878 109 N CB 0.436 38.925 38.487 0.003 0.000 0.993 109 N HN 0.738 nan 8.380 nan 0.000 0.481 110 M N 0.850 120.460 119.600 0.016 0.000 2.562 110 M HA 0.304 4.779 4.480 -0.008 0.000 0.281 110 M C -2.074 174.237 176.300 0.019 0.000 1.195 110 M CA -0.851 54.455 55.300 0.011 0.000 0.888 110 M CB 1.764 34.367 32.600 0.004 0.000 1.731 110 M HN -0.164 nan 8.290 nan 0.000 0.493 111 V N 0.609 120.530 119.914 0.010 0.000 2.815 111 V HA 0.772 4.887 4.120 -0.008 0.000 0.314 111 V C -1.225 174.860 176.094 -0.016 0.000 1.064 111 V CA -0.668 61.637 62.300 0.008 0.000 0.952 111 V CB 1.836 33.663 31.823 0.008 0.000 1.020 111 V HN 0.974 nan 8.190 nan 0.000 0.439 112 K N 4.095 124.488 120.400 -0.013 0.000 2.292 112 K HA 0.803 5.118 4.320 -0.008 0.000 0.257 112 K C -0.975 175.573 176.600 -0.088 0.000 0.940 112 K CA -0.799 55.476 56.287 -0.020 0.000 0.811 112 K CB 1.722 34.242 32.500 0.034 0.000 1.120 112 K HN 0.984 nan 8.250 nan 0.000 0.428 113 I N -0.235 120.227 120.570 -0.179 0.000 2.730 113 I HA 0.491 4.656 4.170 -0.008 0.000 0.298 113 I C -1.040 174.966 176.117 -0.186 0.000 1.089 113 I CA -0.926 60.098 61.300 -0.459 0.000 1.041 113 I CB 2.329 39.777 38.000 -0.921 0.000 1.235 113 I HN 0.537 nan 8.210 nan 0.000 0.423 114 E N 3.330 123.507 120.200 -0.040 0.000 2.175 114 E HA 0.731 5.076 4.350 -0.008 0.000 0.278 114 E C -0.138 176.577 176.600 0.191 0.000 0.969 114 E CA -0.754 55.705 56.400 0.097 0.000 0.796 114 E CB 1.984 31.740 29.700 0.093 0.000 1.104 114 E HN 1.062 nan 8.360 nan 0.000 0.395 115 G N 1.083 109.957 108.800 0.124 0.000 2.347 115 G HA2 0.285 4.240 3.960 -0.008 0.000 0.321 115 G HA3 0.285 4.240 3.960 -0.008 0.000 0.321 115 G C -0.259 174.655 174.900 0.024 0.000 1.412 115 G CA -0.521 44.688 45.100 0.182 0.000 0.990 115 G HN 0.608 nan 8.290 nan 0.000 0.637 116 G N -1.155 107.705 108.800 0.101 0.000 3.182 116 G HA2 0.489 4.444 3.960 -0.008 0.000 0.167 116 G HA3 0.489 4.444 3.960 -0.008 0.000 0.167 116 G C 0.876 175.755 174.900 -0.034 0.000 1.537 116 G CA 0.804 45.937 45.100 0.055 0.000 1.046 116 G HN 0.662 nan 8.290 nan 0.000 0.580 117 E N 0.346 120.586 120.200 0.066 0.000 2.171 117 E HA -0.130 4.215 4.350 -0.008 0.000 0.197 117 E C 2.144 178.784 176.600 0.068 0.000 0.997 117 E CA 1.478 57.910 56.400 0.054 0.000 0.810 117 E CB -0.212 29.543 29.700 0.092 0.000 0.738 117 E HN 0.717 nan 8.360 nan 0.000 0.467 118 W N 0.358 121.683 121.300 0.041 0.000 2.468 118 W HA -0.115 4.542 4.660 -0.005 0.000 0.262 118 W C 1.047 177.595 176.519 0.047 0.000 1.241 118 W CA 0.389 57.757 57.345 0.037 0.000 1.232 118 W CB -0.671 28.808 29.460 0.031 0.000 1.124 118 W HN -0.019 nan 8.180 nan 0.000 0.597 119 L N 0.890 121.759 121.223 -0.590 0.000 2.591 119 L HA -0.055 4.280 4.340 -0.008 0.000 0.228 119 L C 2.470 179.195 176.870 -0.241 0.000 1.133 119 L CA -0.256 54.221 54.840 -0.607 0.000 0.880 119 L CB -0.287 41.341 42.059 -0.718 0.000 1.033 119 L HN -0.236 nan 8.230 nan 0.000 0.450 120 V N 0.581 120.420 119.914 -0.126 0.000 2.252 120 V HA -0.363 3.752 4.120 -0.008 0.000 0.249 120 V C 2.529 178.606 176.094 -0.028 0.000 1.056 120 V CA 2.406 64.671 62.300 -0.057 0.000 1.022 120 V CB -0.359 31.454 31.823 -0.017 0.000 0.641 120 V HN 0.585 nan 8.190 nan 0.000 0.445 121 E N -0.303 119.896 120.200 -0.001 0.000 2.077 121 E HA -0.237 4.108 4.350 -0.008 0.000 0.193 121 E C 2.180 178.807 176.600 0.045 0.000 0.989 121 E CA 1.898 58.316 56.400 0.031 0.000 0.800 121 E CB -0.200 29.530 29.700 0.051 0.000 0.746 121 E HN 0.629 nan 8.360 nan 0.000 0.452 122 T N 0.512 115.072 114.554 0.010 0.000 2.720 122 T HA -0.143 4.202 4.350 -0.008 0.000 0.268 122 T C 1.894 176.624 174.700 0.050 0.000 1.037 122 T CA 1.432 63.547 62.100 0.026 0.000 1.144 122 T CB -0.170 68.665 68.868 -0.056 0.000 0.864 122 T HN 0.048 nan 8.240 nan 0.000 0.444 123 V N 1.318 121.222 119.914 -0.018 0.000 2.307 123 V HA -0.188 3.927 4.120 -0.008 0.000 0.245 123 V C 2.608 178.710 176.094 0.014 0.000 1.045 123 V CA 1.589 63.878 62.300 -0.018 0.000 1.024 123 V CB -0.691 31.099 31.823 -0.056 0.000 0.651 123 V HN 0.495 nan 8.190 nan 0.000 0.449 124 Q N -0.629 119.182 119.800 0.018 0.000 2.061 124 Q HA -0.226 4.109 4.340 -0.008 0.000 0.204 124 Q C 2.279 178.300 176.000 0.036 0.000 0.984 124 Q CA 1.940 57.756 55.803 0.021 0.000 0.846 124 Q CB -0.259 28.494 28.738 0.023 0.000 0.902 124 Q HN 0.567 nan 8.270 nan 0.000 0.421 125 M N -0.004 119.650 119.600 0.090 0.000 2.200 125 M HA -0.130 4.345 4.480 -0.008 0.000 0.265 125 M C 2.128 178.453 176.300 0.040 0.000 1.066 125 M CA 1.123 56.491 55.300 0.113 0.000 1.127 125 M CB -0.164 32.634 32.600 0.330 0.000 1.379 125 M HN 0.216 nan 8.290 nan 0.000 0.420 126 L N -0.006 121.306 121.223 0.150 0.000 2.017 126 L HA -0.220 4.115 4.340 -0.008 0.000 0.208 126 L C 2.871 179.729 176.870 -0.019 0.000 1.073 126 L CA 1.992 56.881 54.840 0.082 0.000 0.745 126 L CB -1.024 41.109 42.059 0.124 0.000 0.894 126 L HN 0.469 nan 8.230 nan 0.000 0.432 127 T N -3.387 111.161 114.554 -0.009 0.000 2.746 127 T HA -0.275 4.070 4.350 -0.008 0.000 0.267 127 T C 1.662 176.335 174.700 -0.044 0.000 1.039 127 T CA 1.379 63.464 62.100 -0.024 0.000 1.142 127 T CB -0.428 68.430 68.868 -0.017 0.000 0.866 127 T HN 0.330 nan 8.240 nan 0.000 0.444 128 E N 1.244 121.413 120.200 -0.051 0.000 2.171 128 E HA -0.156 4.189 4.350 -0.008 0.000 0.197 128 E C 1.874 178.410 176.600 -0.107 0.000 0.997 128 E CA 0.857 57.215 56.400 -0.069 0.000 0.810 128 E CB -0.024 29.637 29.700 -0.065 0.000 0.738 128 E HN 0.507 nan 8.360 nan 0.000 0.467 129 R N -1.103 119.302 120.500 -0.158 0.000 2.480 129 R HA 0.268 4.603 4.340 -0.008 0.000 0.277 129 R C 0.368 176.597 176.300 -0.119 0.000 1.008 129 R CA 0.499 56.481 56.100 -0.196 0.000 1.090 129 R CB 0.736 30.800 30.300 -0.394 0.000 1.234 129 R HN 0.184 nan 8.270 nan 0.000 0.549 130 A N -0.624 122.150 122.820 -0.078 0.000 3.168 130 A HA -0.140 4.175 4.320 -0.008 0.000 0.249 130 A C 0.090 177.655 177.584 -0.031 0.000 1.280 130 A CA 0.582 52.590 52.037 -0.048 0.000 1.128 130 A CB -1.821 17.154 19.000 -0.043 0.000 1.160 130 A HN 0.097 nan 8.150 nan 0.000 0.900 131 V N 1.367 121.264 119.914 -0.028 0.000 2.311 131 V HA 0.470 4.585 4.120 -0.008 0.000 0.275 131 V C -2.203 173.886 176.094 -0.007 0.000 1.022 131 V CA -1.418 60.878 62.300 -0.007 0.000 0.830 131 V CB 1.297 33.130 31.823 0.016 0.000 1.012 131 V HN 0.319 nan 8.190 nan 0.000 0.452 132 P HA 0.307 nan 4.420 nan 0.000 0.275 132 P C -0.820 176.474 177.300 -0.011 0.000 1.228 132 P CA -0.130 62.962 63.100 -0.013 0.000 0.786 132 P CB 1.002 32.693 31.700 -0.015 0.000 0.927 133 V N 2.636 122.539 119.914 -0.017 0.000 2.588 133 V HA 0.284 4.399 4.120 -0.008 0.000 0.304 133 V C -0.187 175.893 176.094 -0.024 0.000 1.042 133 V CA -0.551 61.733 62.300 -0.027 0.000 0.877 133 V CB 2.051 33.851 31.823 -0.039 0.000 0.996 133 V HN 0.696 nan 8.190 nan 0.000 0.425 134 C N 4.570 123.856 119.300 -0.024 0.000 2.295 134 C HA 0.832 5.287 4.460 -0.008 0.000 0.331 134 C C 1.057 176.034 174.990 -0.022 0.000 1.280 134 C CA -0.032 58.976 59.018 -0.016 0.000 1.746 134 C CB -0.238 27.499 27.740 -0.006 0.000 2.328 134 C HN 1.095 nan 8.230 nan 0.000 0.521 135 G N 2.965 111.758 108.800 -0.012 0.000 2.547 135 G HA2 0.484 4.439 3.960 -0.008 0.000 0.291 135 G HA3 0.484 4.439 3.960 -0.008 0.000 0.291 135 G C -1.250 173.696 174.900 0.077 0.000 1.211 135 G CA -0.094 45.010 45.100 0.006 0.000 0.950 135 G HN 0.974 nan 8.290 nan 0.000 0.504 136 H N -0.607 118.454 119.070 -0.014 0.000 3.224 136 H HA 0.432 4.983 4.556 -0.007 0.000 0.331 136 H C -1.085 174.268 175.328 0.043 0.000 1.002 136 H CA -0.682 55.377 56.048 0.019 0.000 1.473 136 H CB 0.910 30.693 29.762 0.035 0.000 1.830 136 H HN 0.307 nan 8.280 nan 0.000 0.485 137 L N 4.370 125.765 121.223 0.287 0.000 2.319 137 L HA 0.686 5.021 4.340 -0.008 0.000 0.267 137 L C 0.853 177.827 176.870 0.173 0.000 1.011 137 L CA 0.100 55.047 54.840 0.177 0.000 0.818 137 L CB 1.997 44.118 42.059 0.103 0.000 1.316 137 L HN 0.983 nan 8.230 nan 0.000 0.432 138 G N 0.813 109.672 108.800 0.099 0.000 2.715 138 G HA2 -0.200 3.755 3.960 -0.008 0.000 0.221 138 G HA3 -0.200 3.755 3.960 -0.008 0.000 0.221 138 G C -0.866 174.014 174.900 -0.033 0.000 1.204 138 G CA -0.465 44.649 45.100 0.024 0.000 1.063 138 G HN 0.537 nan 8.290 nan 0.000 0.586 139 L N 3.070 124.252 121.223 -0.069 0.000 2.462 139 L HA 0.479 4.814 4.340 -0.008 0.000 0.283 139 L C 1.047 177.973 176.870 0.093 0.000 1.166 139 L CA 0.448 55.234 54.840 -0.090 0.000 0.964 139 L CB -0.280 41.728 42.059 -0.085 0.000 1.294 139 L HN 0.804 nan 8.230 nan 0.000 0.449 140 T N 1.702 116.364 114.554 0.179 0.000 2.794 140 T HA 0.320 4.665 4.350 -0.008 0.000 0.304 140 T C -1.893 172.914 174.700 0.178 0.000 0.973 140 T CA -1.831 60.277 62.100 0.013 0.000 0.972 140 T CB 1.093 69.975 68.868 0.024 0.000 0.952 140 T HN 0.363 nan 8.240 nan 0.000 0.509 141 P HA -0.033 nan 4.420 nan 0.000 0.226 141 P C 1.508 178.880 177.300 0.120 0.000 1.153 141 P CA 0.626 63.871 63.100 0.242 0.000 0.777 141 P CB 0.100 31.998 31.700 0.331 0.000 0.794 142 Q N -0.750 119.101 119.800 0.085 0.000 2.234 142 Q HA -0.081 4.254 4.340 -0.008 0.000 0.206 142 Q C 1.486 177.426 176.000 -0.100 0.000 0.980 142 Q CA 1.279 57.100 55.803 0.031 0.000 0.869 142 Q CB -0.522 28.322 28.738 0.176 0.000 0.912 142 Q HN 0.192 nan 8.270 nan 0.000 0.436 143 S N -0.009 115.604 115.700 -0.146 0.000 2.671 143 S HA 0.013 4.478 4.470 -0.008 0.000 0.220 143 S C 1.528 175.756 174.600 -0.619 0.000 0.951 143 S CA -0.135 57.791 58.200 -0.457 0.000 0.932 143 S CB 0.304 63.069 63.200 -0.724 0.000 0.777 143 S HN 0.251 nan 8.310 nan 0.000 0.508 144 V N 3.028 122.755 119.914 -0.311 0.000 2.370 144 V HA -0.271 3.844 4.120 -0.008 0.000 0.252 144 V C 1.776 177.689 176.094 -0.301 0.000 1.068 144 V CA 1.946 64.055 62.300 -0.319 0.000 1.061 144 V CB -0.415 31.119 31.823 -0.482 0.000 0.656 144 V HN 0.561 nan 8.190 nan 0.000 0.455 145 N N -0.170 118.352 118.700 -0.297 0.000 2.270 145 N HA -0.041 4.694 4.740 -0.008 0.000 0.181 145 N C 1.758 177.136 175.510 -0.220 0.000 1.016 145 N CA 1.619 54.533 53.050 -0.226 0.000 0.870 145 N CB -0.131 38.231 38.487 -0.208 0.000 0.979 145 N HN 0.421 nan 8.380 nan 0.000 0.431 146 I N 0.773 121.142 120.570 -0.334 0.000 2.202 146 I HA -0.188 3.977 4.170 -0.008 0.000 0.242 146 I C 1.743 177.735 176.117 -0.209 0.000 1.091 146 I CA 1.122 62.224 61.300 -0.330 0.000 1.368 146 I CB -1.058 36.633 38.000 -0.514 0.000 1.058 146 I HN -0.050 nan 8.210 nan 0.000 0.410 147 F N 1.199 121.084 119.950 -0.110 0.000 2.407 147 F HA 0.136 4.659 4.527 -0.006 0.000 0.299 147 F C 1.971 177.707 175.800 -0.107 0.000 1.097 147 F CA 0.628 58.565 58.000 -0.105 0.000 1.422 147 F CB -1.284 37.640 39.000 -0.127 0.000 1.067 147 F HN 0.301 nan 8.300 nan 0.000 0.539 148 G N -0.069 108.746 108.800 0.024 0.000 2.225 148 G HA2 0.181 4.136 3.960 -0.008 0.000 0.264 148 G HA3 0.181 4.136 3.960 -0.008 0.000 0.264 148 G C 0.503 175.385 174.900 -0.029 0.000 1.060 148 G CA 0.224 45.314 45.100 -0.018 0.000 0.833 148 G HN 1.122 nan 8.290 nan 0.000 0.498 149 G N -1.969 106.777 108.800 -0.089 0.000 2.346 149 G HA2 0.425 4.380 3.960 -0.008 0.000 0.294 149 G HA3 0.425 4.380 3.960 -0.008 0.000 0.294 149 G C -0.859 173.873 174.900 -0.281 0.000 1.294 149 G CA -0.367 44.642 45.100 -0.151 0.000 0.962 149 G HN 0.951 nan 8.290 nan 0.000 0.508 150 Y N 1.356 121.691 120.300 0.058 0.000 2.454 150 Y HA 0.646 5.192 4.550 -0.008 0.000 0.345 150 Y C 0.788 176.665 175.900 -0.039 0.000 0.970 150 Y CA -0.128 57.995 58.100 0.038 0.000 1.204 150 Y CB 1.379 39.874 38.460 0.059 0.000 1.122 150 Y HN 0.360 nan 8.280 nan 0.000 0.514 151 K N 1.698 122.075 120.400 -0.040 0.000 2.468 151 K HA 0.457 4.772 4.320 -0.008 0.000 0.252 151 K C -1.132 175.304 176.600 -0.275 0.000 0.932 151 K CA -1.064 55.133 56.287 -0.151 0.000 0.794 151 K CB 2.686 35.094 32.500 -0.153 0.000 1.241 151 K HN 0.224 nan 8.250 nan 0.000 0.428 152 V N 4.310 124.025 119.914 -0.331 0.000 2.539 152 V HA -0.093 4.022 4.120 -0.008 0.000 0.300 152 V C 0.206 176.130 176.094 -0.282 0.000 1.019 152 V CA 0.541 62.610 62.300 -0.385 0.000 1.160 152 V CB 0.335 31.886 31.823 -0.453 0.000 0.901 152 V HN 0.602 nan 8.190 nan 0.000 0.481 153 Q N 2.876 122.512 119.800 -0.273 0.000 2.195 153 Q HA 0.549 4.884 4.340 -0.008 0.000 0.250 153 Q C 1.089 177.011 176.000 -0.130 0.000 0.988 153 Q CA 0.125 55.785 55.803 -0.240 0.000 0.911 153 Q CB 1.379 29.932 28.738 -0.308 0.000 1.258 153 Q HN 1.060 nan 8.270 nan 0.000 0.475 154 G N 1.001 109.749 108.800 -0.087 0.000 2.160 154 G HA2 -0.267 3.688 3.960 -0.008 0.000 0.244 154 G HA3 -0.267 3.688 3.960 -0.008 0.000 0.244 154 G C -0.074 174.813 174.900 -0.022 0.000 1.022 154 G CA 0.112 45.189 45.100 -0.038 0.000 0.741 154 G HN 0.346 nan 8.290 nan 0.000 0.508 155 R N -0.040 120.443 120.500 -0.029 0.000 2.410 155 R HA 0.572 4.907 4.340 -0.008 0.000 0.288 155 R C 0.895 177.194 176.300 -0.002 0.000 1.051 155 R CA 0.440 56.534 56.100 -0.010 0.000 1.021 155 R CB 1.125 31.415 30.300 -0.016 0.000 1.032 155 R HN 1.521 nan 8.270 nan 0.000 0.481 156 G N 2.007 110.811 108.800 0.007 0.000 2.733 156 G HA2 -0.206 3.749 3.960 -0.008 0.000 0.686 156 G HA3 -0.206 3.749 3.960 -0.008 0.000 0.686 156 G C -0.128 174.778 174.900 0.011 0.000 1.373 156 G CA -0.529 44.576 45.100 0.009 0.000 0.838 156 G HN 0.650 nan 8.290 nan 0.000 0.588 157 D N -0.122 120.285 120.400 0.012 0.000 2.269 157 D HA -0.043 4.592 4.640 -0.008 0.000 0.208 157 D C 1.994 178.302 176.300 0.014 0.000 0.963 157 D CA 1.315 55.323 54.000 0.013 0.000 0.864 157 D CB 0.099 40.906 40.800 0.012 0.000 0.936 157 D HN 0.712 nan 8.370 nan 0.000 0.505 158 E N 0.508 120.716 120.200 0.013 0.000 2.107 158 E HA -0.085 4.260 4.350 -0.008 0.000 0.191 158 E C 1.910 178.521 176.600 0.018 0.000 0.982 158 E CA 0.784 57.193 56.400 0.016 0.000 0.809 158 E CB 0.147 29.855 29.700 0.015 0.000 0.756 158 E HN 0.142 nan 8.360 nan 0.000 0.459 159 A N 0.618 123.447 122.820 0.014 0.000 1.898 159 A HA 0.038 4.353 4.320 -0.008 0.000 0.214 159 A C 2.356 179.949 177.584 0.015 0.000 1.183 159 A CA 1.306 53.352 52.037 0.014 0.000 0.622 159 A CB -0.888 18.112 19.000 0.001 0.000 0.824 159 A HN 0.419 nan 8.150 nan 0.000 0.444 160 G N 0.019 108.827 108.800 0.014 0.000 2.404 160 G HA2 -0.218 3.737 3.960 -0.008 0.000 0.215 160 G HA3 -0.218 3.737 3.960 -0.008 0.000 0.215 160 G C 1.091 176.003 174.900 0.019 0.000 1.174 160 G CA 1.252 46.361 45.100 0.016 0.000 0.780 160 G HN 0.430 nan 8.290 nan 0.000 0.537 161 D N -0.138 120.273 120.400 0.019 0.000 2.123 161 D HA -0.113 4.522 4.640 -0.008 0.000 0.196 161 D C 2.429 178.745 176.300 0.026 0.000 0.992 161 D CA 1.297 55.309 54.000 0.021 0.000 0.833 161 D CB -0.207 40.605 40.800 0.019 0.000 0.954 161 D HN 0.348 nan 8.370 nan 0.000 0.455 162 Q N -0.009 119.809 119.800 0.029 0.000 2.167 162 Q HA 0.012 4.347 4.340 -0.008 0.000 0.202 162 Q C 1.902 177.927 176.000 0.042 0.000 0.970 162 Q CA 0.985 56.810 55.803 0.038 0.000 0.855 162 Q CB -0.184 28.581 28.738 0.044 0.000 0.911 162 Q HN 0.323 nan 8.270 nan 0.000 0.438 163 L N -0.479 120.766 121.223 0.037 0.000 2.179 163 L HA -0.037 4.298 4.340 -0.008 0.000 0.208 163 L C 2.046 178.935 176.870 0.033 0.000 1.096 163 L CA 0.326 55.189 54.840 0.038 0.000 0.779 163 L CB -0.354 41.724 42.059 0.031 0.000 0.922 163 L HN 0.288 nan 8.230 nan 0.000 0.443 164 L N -0.905 120.334 121.223 0.027 0.000 2.056 164 L HA -0.155 4.180 4.340 -0.008 0.000 0.207 164 L C 2.648 179.532 176.870 0.023 0.000 1.078 164 L CA 1.865 56.719 54.840 0.023 0.000 0.749 164 L CB -0.474 41.596 42.059 0.020 0.000 0.901 164 L HN 0.154 nan 8.230 nan 0.000 0.433 165 S N -0.808 114.907 115.700 0.026 0.000 2.355 165 S HA -0.192 4.273 4.470 -0.008 0.000 0.222 165 S C 1.750 176.366 174.600 0.028 0.000 1.031 165 S CA 1.389 59.604 58.200 0.026 0.000 0.993 165 S CB -0.495 62.722 63.200 0.029 0.000 0.859 165 S HN 0.583 nan 8.310 nan 0.000 0.453 166 D N 1.541 121.962 120.400 0.035 0.000 2.116 166 D HA -0.091 4.544 4.640 -0.008 0.000 0.193 166 D C 2.224 178.538 176.300 0.023 0.000 0.998 166 D CA 1.560 55.581 54.000 0.036 0.000 0.836 166 D CB -0.738 40.094 40.800 0.053 0.000 0.951 166 D HN 0.497 nan 8.370 nan 0.000 0.449 167 A N 0.270 123.104 122.820 0.025 0.000 1.877 167 A HA -0.138 4.177 4.320 -0.008 0.000 0.216 167 A C 2.424 180.016 177.584 0.013 0.000 1.186 167 A CA 1.108 53.156 52.037 0.019 0.000 0.620 167 A CB -0.828 18.185 19.000 0.021 0.000 0.822 167 A HN 0.243 nan 8.150 nan 0.000 0.443 168 L N -0.874 120.357 121.223 0.014 0.000 2.093 168 L HA -0.145 4.190 4.340 -0.008 0.000 0.208 168 L C 3.040 179.915 176.870 0.007 0.000 1.085 168 L CA 0.920 55.767 54.840 0.011 0.000 0.755 168 L CB -0.423 41.643 42.059 0.013 0.000 0.904 168 L HN 0.432 nan 8.230 nan 0.000 0.435 169 A N 0.006 122.831 122.820 0.008 0.000 1.930 169 A HA -0.129 4.186 4.320 -0.008 0.000 0.217 169 A C 2.234 179.813 177.584 -0.007 0.000 1.175 169 A CA 1.274 53.313 52.037 0.005 0.000 0.627 169 A CB -0.578 18.428 19.000 0.010 0.000 0.815 169 A HN 0.353 nan 8.150 nan 0.000 0.443 170 L N -0.889 120.327 121.223 -0.013 0.000 2.056 170 L HA -0.173 4.162 4.340 -0.008 0.000 0.207 170 L C 2.647 179.507 176.870 -0.017 0.000 1.078 170 L CA 1.715 56.539 54.840 -0.026 0.000 0.749 170 L CB -0.524 41.518 42.059 -0.028 0.000 0.901 170 L HN 0.588 nan 8.230 nan 0.000 0.433 171 E N 0.703 120.899 120.200 -0.007 0.000 2.058 171 E HA -0.262 4.083 4.350 -0.008 0.000 0.194 171 E C 2.202 178.800 176.600 -0.004 0.000 0.997 171 E CA 1.363 57.761 56.400 -0.004 0.000 0.801 171 E CB -0.014 29.688 29.700 0.002 0.000 0.746 171 E HN 0.444 nan 8.360 nan 0.000 0.450 172 A N 0.916 123.735 122.820 -0.002 0.000 2.015 172 A HA -0.021 4.294 4.320 -0.008 0.000 0.219 172 A C 2.289 179.871 177.584 -0.004 0.000 1.163 172 A CA 1.491 53.528 52.037 -0.001 0.000 0.646 172 A CB -0.521 18.481 19.000 0.002 0.000 0.806 172 A HN 0.404 nan 8.150 nan 0.000 0.448 173 A N -1.898 120.917 122.820 -0.008 0.000 2.119 173 A HA 0.357 4.672 4.320 -0.008 0.000 0.217 173 A C 1.807 179.385 177.584 -0.011 0.000 1.153 173 A CA 1.622 53.653 52.037 -0.010 0.000 0.692 173 A CB -0.621 18.366 19.000 -0.020 0.000 0.799 173 A HN 1.780 nan 8.150 nan 0.000 0.458 174 G N -2.852 105.940 108.800 -0.012 0.000 2.205 174 G HA2 0.235 4.190 3.960 -0.008 0.000 0.180 174 G HA3 0.235 4.190 3.960 -0.008 0.000 0.180 174 G C 0.317 175.207 174.900 -0.016 0.000 1.004 174 G CA 0.026 45.118 45.100 -0.013 0.000 0.670 174 G HN 1.420 nan 8.290 nan 0.000 0.496 175 A N 0.144 122.953 122.820 -0.019 0.000 2.511 175 A HA 0.594 4.909 4.320 -0.008 0.000 0.242 175 A C 1.143 178.720 177.584 -0.012 0.000 1.069 175 A CA 1.119 53.145 52.037 -0.019 0.000 0.763 175 A CB 0.293 19.280 19.000 -0.023 0.000 1.001 175 A HN 0.471 nan 8.150 nan 0.000 0.498 176 Q N 0.908 120.701 119.800 -0.011 0.000 2.396 176 Q HA 0.323 4.658 4.340 -0.008 0.000 0.209 176 Q C -0.325 175.676 176.000 0.003 0.000 0.906 176 Q CA 0.487 56.284 55.803 -0.009 0.000 0.927 176 Q CB 0.270 28.997 28.738 -0.018 0.000 1.069 176 Q HN 0.740 nan 8.270 nan 0.000 0.523 177 L N 0.305 121.533 121.223 0.008 0.000 2.359 177 L HA 0.583 4.918 4.340 -0.008 0.000 0.256 177 L C -1.500 175.379 176.870 0.016 0.000 1.026 177 L CA -1.221 53.635 54.840 0.027 0.000 0.828 177 L CB 2.206 44.286 42.059 0.036 0.000 1.406 177 L HN -0.067 nan 8.230 nan 0.000 0.413 178 L N 1.092 122.326 121.223 0.019 0.000 2.464 178 L HA 0.622 4.957 4.340 -0.008 0.000 0.266 178 L C -1.400 175.458 176.870 -0.021 0.000 0.965 178 L CA -0.293 54.549 54.840 0.004 0.000 0.833 178 L CB 2.134 44.199 42.059 0.010 0.000 1.296 178 L HN 0.213 nan 8.230 nan 0.000 0.405 179 V N 6.046 125.924 119.914 -0.061 0.000 2.394 179 V HA 0.472 4.587 4.120 -0.008 0.000 0.282 179 V C -0.066 175.973 176.094 -0.091 0.000 1.031 179 V CA -0.445 61.766 62.300 -0.148 0.000 0.881 179 V CB 1.506 33.109 31.823 -0.367 0.000 0.982 179 V HN 0.616 nan 8.190 nan 0.000 0.451 180 L N 4.774 125.955 121.223 -0.070 0.000 2.296 180 L HA 0.606 4.941 4.340 -0.008 0.000 0.286 180 L C -0.092 176.755 176.870 -0.040 0.000 1.023 180 L CA -0.262 54.569 54.840 -0.016 0.000 0.812 180 L CB 1.747 43.795 42.059 -0.018 0.000 1.223 180 L HN 0.685 nan 8.230 nan 0.000 0.421 181 E N 2.562 122.775 120.200 0.023 0.000 2.191 181 E HA 0.272 4.617 4.350 -0.008 0.000 0.263 181 E C -0.778 175.802 176.600 -0.034 0.000 0.881 181 E CA -0.551 55.842 56.400 -0.012 0.000 0.757 181 E CB 1.363 31.143 29.700 0.134 0.000 1.147 181 E HN 0.741 nan 8.360 nan 0.000 0.414 182 C N 3.534 122.798 119.300 -0.060 0.000 3.004 182 C HA -0.100 4.355 4.460 -0.008 0.000 0.267 182 C C 0.198 175.124 174.990 -0.106 0.000 1.211 182 C CA 0.624 59.603 59.018 -0.065 0.000 2.485 182 C CB -3.260 24.375 27.740 -0.174 0.000 1.539 182 C HN 0.497 nan 8.230 nan 0.000 0.462 183 V N -1.788 118.126 119.914 0.000 0.000 3.007 183 V HA 0.892 5.007 4.120 -0.008 0.000 0.311 183 V C -2.575 173.558 176.094 0.064 0.000 1.120 183 V CA -2.671 59.625 62.300 -0.006 0.000 0.980 183 V CB 1.849 33.667 31.823 -0.008 0.000 1.033 183 V HN 0.071 nan 8.190 nan 0.000 0.429 184 P HA 0.057 nan 4.420 nan 0.000 0.264 184 P C 1.145 178.491 177.300 0.078 0.000 1.173 184 P CA 0.304 63.457 63.100 0.089 0.000 0.761 184 P CB 0.574 32.326 31.700 0.088 0.000 0.794 185 V N 3.305 123.272 119.914 0.089 0.000 2.490 185 V HA -0.232 3.883 4.120 -0.008 0.000 0.250 185 V C 2.140 178.278 176.094 0.073 0.000 1.061 185 V CA 1.857 64.200 62.300 0.071 0.000 1.064 185 V CB -1.202 30.681 31.823 0.100 0.000 0.670 185 V HN 0.601 nan 8.190 nan 0.000 0.461 186 E N 0.869 121.128 120.200 0.099 0.000 2.110 186 E HA -0.233 4.112 4.350 -0.008 0.000 0.193 186 E C 2.181 178.806 176.600 0.042 0.000 0.988 186 E CA 1.217 57.655 56.400 0.063 0.000 0.804 186 E CB -0.583 29.154 29.700 0.061 0.000 0.745 186 E HN 0.529 nan 8.360 nan 0.000 0.458 187 L N 1.274 122.522 121.223 0.042 0.000 2.109 187 L HA 0.088 4.423 4.340 -0.008 0.000 0.207 187 L C 2.345 179.228 176.870 0.021 0.000 1.086 187 L CA 1.803 56.660 54.840 0.028 0.000 0.760 187 L CB -0.715 41.359 42.059 0.026 0.000 0.910 187 L HN 0.103 nan 8.230 nan 0.000 0.437 188 A N -0.703 122.129 122.820 0.020 0.000 1.969 188 A HA -0.209 4.105 4.320 -0.008 0.000 0.218 188 A C 2.417 180.003 177.584 0.003 0.000 1.169 188 A CA 1.661 53.702 52.037 0.007 0.000 0.635 188 A CB -0.519 18.481 19.000 -0.001 0.000 0.810 188 A HN 0.495 nan 8.150 nan 0.000 0.445 189 K N -0.263 120.143 120.400 0.010 0.000 2.025 189 K HA -0.129 4.186 4.320 -0.008 0.000 0.207 189 K C 2.270 178.875 176.600 0.008 0.000 1.049 189 K CA 1.290 57.581 56.287 0.007 0.000 0.933 189 K CB -0.176 32.332 32.500 0.013 0.000 0.714 189 K HN 0.430 nan 8.250 nan 0.000 0.438 190 R N 0.412 120.920 120.500 0.012 0.000 2.080 190 R HA -0.099 4.236 4.340 -0.008 0.000 0.236 190 R C 2.405 178.711 176.300 0.011 0.000 1.137 190 R CA 1.901 58.008 56.100 0.012 0.000 0.943 190 R CB -0.432 29.877 30.300 0.014 0.000 0.846 190 R HN 0.259 nan 8.270 nan 0.000 0.431 191 I N 0.180 120.756 120.570 0.011 0.000 2.226 191 I HA -0.260 3.905 4.170 -0.008 0.000 0.245 191 I C 2.059 178.180 176.117 0.008 0.000 1.100 191 I CA 1.392 62.698 61.300 0.010 0.000 1.374 191 I CB -0.416 37.591 38.000 0.011 0.000 1.057 191 I HN 0.217 nan 8.210 nan 0.000 0.413 192 T N -0.019 114.537 114.554 0.003 0.000 2.821 192 T HA -0.163 4.182 4.350 -0.008 0.000 0.267 192 T C 1.702 176.407 174.700 0.008 0.000 1.046 192 T CA 1.227 63.328 62.100 0.002 0.000 1.139 192 T CB -0.210 68.653 68.868 -0.010 0.000 0.871 192 T HN 0.405 nan 8.240 nan 0.000 0.454 193 E N 0.564 120.769 120.200 0.008 0.000 2.285 193 E HA 0.095 4.440 4.350 -0.008 0.000 0.194 193 E C 2.294 178.901 176.600 0.011 0.000 0.997 193 E CA 0.586 56.991 56.400 0.010 0.000 0.845 193 E CB -0.026 29.679 29.700 0.008 0.000 0.782 193 E HN 0.469 nan 8.360 nan 0.000 0.491 194 A N 0.452 123.278 122.820 0.011 0.000 1.943 194 A HA 0.059 4.374 4.320 -0.008 0.000 0.213 194 A C 0.860 178.451 177.584 0.012 0.000 1.181 194 A CA 0.229 52.273 52.037 0.012 0.000 0.653 194 A CB 0.140 19.147 19.000 0.012 0.000 0.833 194 A HN 0.026 nan 8.150 nan 0.000 0.451 195 L N -1.147 120.085 121.223 0.014 0.000 2.418 195 L HA 0.511 4.846 4.340 -0.008 0.000 0.265 195 L C 1.493 178.374 176.870 0.018 0.000 1.143 195 L CA 0.623 55.472 54.840 0.015 0.000 0.809 195 L CB 1.111 43.180 42.059 0.016 0.000 1.124 195 L HN 0.223 nan 8.230 nan 0.000 0.456 196 A N 3.361 126.191 122.820 0.017 0.000 1.984 196 A HA 0.184 4.499 4.320 -0.008 0.000 0.214 196 A C 0.923 178.522 177.584 0.025 0.000 1.173 196 A CA 0.245 52.293 52.037 0.019 0.000 0.673 196 A CB -0.581 18.426 19.000 0.012 0.000 0.830 196 A HN 0.672 nan 8.150 nan 0.000 0.453 197 I N -1.850 118.734 120.570 0.024 0.000 2.882 197 I HA 0.369 4.534 4.170 -0.008 0.000 0.286 197 I C -2.784 173.366 176.117 0.055 0.000 1.139 197 I CA -2.179 59.139 61.300 0.031 0.000 1.379 197 I CB 0.202 38.215 38.000 0.020 0.000 1.410 197 I HN -0.106 nan 8.210 nan 0.000 0.594 198 P HA 0.141 nan 4.420 nan 0.000 0.271 198 P C -0.892 176.467 177.300 0.099 0.000 1.216 198 P CA -0.134 63.058 63.100 0.153 0.000 0.776 198 P CB 0.887 32.774 31.700 0.313 0.000 0.881 199 V N 5.264 125.208 119.914 0.050 0.000 2.357 199 V HA 0.346 4.461 4.120 -0.008 0.000 0.284 199 V C 0.309 176.365 176.094 -0.063 0.000 1.018 199 V CA -0.396 61.903 62.300 -0.002 0.000 0.841 199 V CB 1.010 32.824 31.823 -0.014 0.000 0.991 199 V HN 0.399 nan 8.190 nan 0.000 0.437 200 I N 4.047 124.580 120.570 -0.062 0.000 2.336 200 I HA 0.621 4.786 4.170 -0.008 0.000 0.292 200 I C 0.897 176.942 176.117 -0.120 0.000 0.991 200 I CA -0.006 61.223 61.300 -0.119 0.000 1.227 200 I CB 1.640 39.608 38.000 -0.053 0.000 1.366 200 I HN 0.702 nan 8.210 nan 0.000 0.466 201 G N 6.524 115.241 108.800 -0.138 0.000 2.389 201 G HA2 0.742 4.697 3.960 -0.008 0.000 0.328 201 G HA3 0.742 4.697 3.960 -0.008 0.000 0.328 201 G C -1.153 173.666 174.900 -0.136 0.000 1.133 201 G CA -0.470 44.554 45.100 -0.127 0.000 0.891 201 G HN 0.610 nan 8.290 nan 0.000 0.485 202 I N 0.786 121.249 120.570 -0.179 0.000 2.571 202 I HA 0.488 4.653 4.170 -0.008 0.000 0.286 202 I C 0.701 176.584 176.117 -0.389 0.000 1.134 202 I CA 0.107 61.229 61.300 -0.297 0.000 1.052 202 I CB 1.318 39.109 38.000 -0.348 0.000 1.237 202 I HN 1.119 nan 8.210 nan 0.000 0.435 203 G N 4.924 113.529 108.800 -0.326 0.000 2.225 203 G HA2 -0.246 3.709 3.960 -0.008 0.000 0.267 203 G HA3 -0.246 3.709 3.960 -0.008 0.000 0.267 203 G C 0.446 175.416 174.900 0.116 0.000 1.024 203 G CA 0.521 45.638 45.100 0.028 0.000 0.784 203 G HN 1.280 nan 8.290 nan 0.000 0.507 204 A N -0.729 122.081 122.820 -0.016 0.000 2.571 204 A HA 0.750 5.065 4.320 -0.008 0.000 0.274 204 A C 1.782 179.342 177.584 -0.041 0.000 1.196 204 A CA 1.277 53.310 52.037 -0.007 0.000 0.957 204 A CB 0.043 19.021 19.000 -0.037 0.000 1.150 204 A HN 2.538 nan 8.150 nan 0.000 0.539 205 G N 1.059 109.810 108.800 -0.080 0.000 2.855 205 G HA2 -0.221 3.734 3.960 -0.008 0.000 0.352 205 G HA3 -0.221 3.734 3.960 -0.008 0.000 0.352 205 G C 0.115 174.946 174.900 -0.116 0.000 1.415 205 G CA -0.026 45.014 45.100 -0.099 0.000 0.871 205 G HN 1.044 nan 8.290 nan 0.000 0.543 206 N N -0.464 118.174 118.700 -0.103 0.000 2.449 206 N HA 0.056 4.791 4.740 -0.008 0.000 0.191 206 N C 1.912 177.376 175.510 -0.077 0.000 1.161 206 N CA 1.622 54.609 53.050 -0.104 0.000 0.863 206 N CB -0.019 38.419 38.487 -0.081 0.000 0.980 206 N HN 1.515 nan 8.380 nan 0.000 0.458 207 V N -2.939 116.939 119.914 -0.060 0.000 3.541 207 V HA 0.117 4.232 4.120 -0.008 0.000 0.267 207 V C 0.747 176.806 176.094 -0.057 0.000 1.213 207 V CA 0.389 62.662 62.300 -0.044 0.000 1.149 207 V CB -1.498 30.314 31.823 -0.018 0.000 0.822 207 V HN 0.288 nan 8.190 nan 0.000 0.462 208 T N -1.650 112.852 114.554 -0.086 0.000 2.788 208 T HA 0.207 4.552 4.350 -0.008 0.000 0.287 208 T C 0.633 175.240 174.700 -0.155 0.000 1.007 208 T CA 0.207 62.242 62.100 -0.109 0.000 1.005 208 T CB 0.926 69.717 68.868 -0.129 0.000 1.012 208 T HN 0.352 nan 8.240 nan 0.000 0.530 209 D N 0.583 120.880 120.400 -0.171 0.000 2.224 209 D HA 0.144 4.779 4.640 -0.008 0.000 0.205 209 D C 1.063 176.969 176.300 -0.657 0.000 0.965 209 D CA 0.977 54.848 54.000 -0.215 0.000 0.852 209 D CB -0.041 40.742 40.800 -0.028 0.000 0.947 209 D HN 0.787 nan 8.370 nan 0.000 0.494 210 G N -0.638 107.703 108.800 -0.765 0.000 2.682 210 G HA2 0.474 4.429 3.960 -0.008 0.000 0.290 210 G HA3 0.474 4.429 3.960 -0.008 0.000 0.290 210 G C -1.469 173.148 174.900 -0.472 0.000 1.425 210 G CA -0.524 43.911 45.100 -1.107 0.000 0.807 210 G HN -0.225 nan 8.290 nan 0.000 0.482 211 Q N -0.696 118.922 119.800 -0.303 0.000 2.421 211 Q HA 0.639 4.974 4.340 -0.008 0.000 0.280 211 Q C -1.306 174.720 176.000 0.043 0.000 1.085 211 Q CA -0.657 55.097 55.803 -0.082 0.000 0.807 211 Q CB 3.229 31.989 28.738 0.036 0.000 1.405 211 Q HN 0.630 nan 8.270 nan 0.000 0.419 212 I N 1.074 121.677 120.570 0.055 0.000 2.865 212 I HA 0.583 4.748 4.170 -0.008 0.000 0.302 212 I C -1.703 174.449 176.117 0.057 0.000 1.140 212 I CA -0.805 60.534 61.300 0.064 0.000 1.021 212 I CB 2.002 39.999 38.000 -0.005 0.000 1.233 212 I HN 0.518 nan 8.210 nan 0.000 0.427 213 L N 5.514 126.735 121.223 -0.003 0.000 2.479 213 L HA 0.516 4.851 4.340 -0.008 0.000 0.255 213 L C -1.046 175.782 176.870 -0.070 0.000 1.026 213 L CA -1.073 53.760 54.840 -0.011 0.000 0.842 213 L CB 2.241 44.228 42.059 -0.120 0.000 1.444 213 L HN 0.190 nan 8.230 nan 0.000 0.409 214 V N 1.766 121.682 119.914 0.004 0.000 2.614 214 V HA 0.015 4.130 4.120 -0.008 0.000 0.291 214 V C 1.162 177.166 176.094 -0.151 0.000 1.049 214 V CA -0.120 62.191 62.300 0.019 0.000 1.038 214 V CB 1.352 33.252 31.823 0.128 0.000 0.980 214 V HN 0.910 nan 8.190 nan 0.000 0.481 215 M N 2.426 121.916 119.600 -0.182 0.000 2.229 215 M HA -0.107 4.368 4.480 -0.008 0.000 0.264 215 M C 1.640 177.637 176.300 -0.505 0.000 1.063 215 M CA 1.981 57.002 55.300 -0.465 0.000 1.114 215 M CB -0.765 31.712 32.600 -0.205 0.000 1.387 215 M HN 0.674 nan 8.290 nan 0.000 0.420 216 H N 1.193 120.148 119.070 -0.190 0.000 2.387 216 H HA -0.073 4.478 4.556 -0.008 0.000 0.299 216 H C 1.664 176.908 175.328 -0.139 0.000 1.090 216 H CA 2.019 57.992 56.048 -0.124 0.000 1.332 216 H CB -0.329 29.403 29.762 -0.050 0.000 1.386 216 H HN 0.482 nan 8.280 nan 0.000 0.516 217 D N 0.067 120.436 120.400 -0.052 0.000 2.117 217 D HA -0.076 4.559 4.640 -0.008 0.000 0.198 217 D C 2.163 178.355 176.300 -0.180 0.000 0.982 217 D CA 1.305 55.248 54.000 -0.094 0.000 0.828 217 D CB -0.263 40.490 40.800 -0.078 0.000 0.967 217 D HN 0.438 nan 8.370 nan 0.000 0.464 218 A N -0.364 122.221 122.820 -0.392 0.000 2.067 218 A HA 0.015 4.330 4.320 -0.008 0.000 0.217 218 A C 1.245 178.580 177.584 -0.416 0.000 1.156 218 A CA 0.359 52.088 52.037 -0.513 0.000 0.683 218 A CB -0.392 18.026 19.000 -0.969 0.000 0.808 218 A HN 0.211 nan 8.150 nan 0.000 0.455 219 F N -0.868 119.075 119.950 -0.012 0.000 2.791 219 F HA 0.414 4.936 4.527 -0.008 0.000 0.308 219 F C 1.519 177.334 175.800 0.026 0.000 1.138 219 F CA 0.167 58.182 58.000 0.026 0.000 1.294 219 F CB 0.422 39.446 39.000 0.039 0.000 0.975 219 F HN 0.258 nan 8.300 nan 0.000 0.512 220 G N 1.123 109.986 108.800 0.104 0.000 2.179 220 G HA2 -0.324 3.631 3.960 -0.008 0.000 0.257 220 G HA3 -0.324 3.631 3.960 -0.008 0.000 0.257 220 G C 0.800 175.745 174.900 0.075 0.000 1.010 220 G CA 0.756 45.898 45.100 0.071 0.000 0.736 220 G HN 0.525 nan 8.290 nan 0.000 0.513 221 I N 0.054 120.677 120.570 0.090 0.000 2.339 221 I HA 0.023 4.188 4.170 -0.008 0.000 0.245 221 I C 1.821 177.985 176.117 0.079 0.000 1.096 221 I CA 0.961 62.328 61.300 0.112 0.000 1.408 221 I CB -0.355 37.748 38.000 0.173 0.000 1.092 221 I HN 0.156 nan 8.210 nan 0.000 0.423 222 T N 1.928 116.519 114.554 0.062 0.000 2.934 222 T HA 0.229 4.574 4.350 -0.008 0.000 0.306 222 T C 0.401 175.091 174.700 -0.017 0.000 1.042 222 T CA 0.072 62.180 62.100 0.014 0.000 1.145 222 T CB 0.666 69.531 68.868 -0.004 0.000 0.982 222 T HN 0.410 nan 8.240 nan 0.000 0.544 223 G N 0.776 109.556 108.800 -0.033 0.000 2.528 223 G HA2 0.573 4.528 3.960 -0.008 0.000 0.289 223 G HA3 0.573 4.528 3.960 -0.008 0.000 0.289 223 G C 0.676 175.520 174.900 -0.093 0.000 1.192 223 G CA 0.011 45.077 45.100 -0.057 0.000 0.921 223 G HN 1.107 nan 8.290 nan 0.000 0.512 224 G N -0.184 108.524 108.800 -0.154 0.000 2.514 224 G HA2 -0.212 3.743 3.960 -0.008 0.000 0.265 224 G HA3 -0.212 3.743 3.960 -0.008 0.000 0.265 224 G C -0.116 174.540 174.900 -0.407 0.000 1.150 224 G CA 0.101 45.039 45.100 -0.269 0.000 0.959 224 G HN 1.030 nan 8.290 nan 0.000 0.556 225 H N 1.220 120.267 119.070 -0.038 0.000 2.541 225 H HA 0.489 5.040 4.556 -0.009 0.000 0.316 225 H C 1.175 176.460 175.328 -0.072 0.000 1.043 225 H CA 0.143 56.162 56.048 -0.048 0.000 1.232 225 H CB 0.490 30.228 29.762 -0.041 0.000 1.406 225 H HN 0.748 nan 8.280 nan 0.000 0.469 226 I N 1.181 121.745 120.570 -0.010 0.000 3.194 226 I HA 0.235 4.400 4.170 -0.008 0.000 0.283 226 I C -2.002 174.027 176.117 -0.146 0.000 1.199 226 I CA -2.040 59.210 61.300 -0.083 0.000 1.328 226 I CB -0.451 37.491 38.000 -0.096 0.000 1.404 226 I HN 0.189 nan 8.210 nan 0.000 0.618 227 P HA -0.057 nan 4.420 nan 0.000 0.266 227 P C 0.265 177.285 177.300 -0.466 0.000 1.186 227 P CA 0.060 62.830 63.100 -0.550 0.000 0.767 227 P CB 0.493 31.436 31.700 -1.262 0.000 0.820 228 K N 2.340 122.563 120.400 -0.294 0.000 2.063 228 K HA -0.186 4.129 4.320 -0.008 0.000 0.208 228 K C 1.698 178.269 176.600 -0.048 0.000 1.048 228 K CA 1.674 57.894 56.287 -0.111 0.000 0.928 228 K CB -0.457 32.058 32.500 0.025 0.000 0.713 228 K HN 0.516 nan 8.250 nan 0.000 0.442 229 F N -0.026 119.998 119.950 0.124 0.000 2.502 229 F HA 0.250 4.772 4.527 -0.009 0.000 0.298 229 F C 0.607 176.490 175.800 0.139 0.000 1.111 229 F CA -0.303 57.759 58.000 0.103 0.000 1.445 229 F CB -0.771 38.296 39.000 0.111 0.000 1.081 229 F HN -0.122 nan 8.300 nan 0.000 0.558 230 A N 1.403 124.198 122.820 -0.041 0.000 2.316 230 A HA 0.527 4.842 4.320 -0.008 0.000 0.284 230 A C -0.121 177.477 177.584 0.024 0.000 1.115 230 A CA -0.687 51.381 52.037 0.051 0.000 0.812 230 A CB 0.484 19.396 19.000 -0.147 0.000 1.064 230 A HN 0.413 nan 8.150 nan 0.000 0.489 231 K N 1.768 122.103 120.400 -0.109 0.000 2.397 231 K HA 0.265 4.580 4.320 -0.008 0.000 0.253 231 K C -0.921 175.431 176.600 -0.414 0.000 0.932 231 K CA -0.678 55.419 56.287 -0.316 0.000 0.795 231 K CB 1.022 33.104 32.500 -0.697 0.000 1.159 231 K HN 0.679 nan 8.250 nan 0.000 0.424 232 N N 4.411 122.935 118.700 -0.293 0.000 2.402 232 N HA 0.086 4.821 4.740 -0.008 0.000 0.252 232 N C -0.342 175.020 175.510 -0.246 0.000 1.118 232 N CA -0.084 52.862 53.050 -0.174 0.000 0.945 232 N CB 0.069 38.508 38.487 -0.080 0.000 1.147 232 N HN 0.563 nan 8.380 nan 0.000 0.495 233 F N 2.183 122.118 119.950 -0.024 0.000 2.569 233 F HA 0.098 4.620 4.527 -0.009 0.000 0.295 233 F C 1.748 177.610 175.800 0.104 0.000 1.115 233 F CA -0.133 57.894 58.000 0.045 0.000 1.450 233 F CB 0.105 39.154 39.000 0.082 0.000 1.107 233 F HN 0.422 nan 8.300 nan 0.000 0.563 234 L N 0.548 121.948 121.223 0.294 0.000 2.201 234 L HA 0.007 4.342 4.340 -0.008 0.000 0.212 234 L C 2.317 179.252 176.870 0.109 0.000 1.105 234 L CA 1.526 56.484 54.840 0.197 0.000 0.775 234 L CB -0.994 41.187 42.059 0.203 0.000 0.913 234 L HN 0.055 nan 8.230 nan 0.000 0.440 235 A N -1.423 121.441 122.820 0.074 0.000 2.019 235 A HA -0.164 4.151 4.320 -0.008 0.000 0.219 235 A C 2.238 179.842 177.584 0.033 0.000 1.164 235 A CA 1.621 53.681 52.037 0.038 0.000 0.644 235 A CB -0.493 18.512 19.000 0.009 0.000 0.805 235 A HN 0.413 nan 8.150 nan 0.000 0.449 236 E N -1.197 119.028 120.200 0.042 0.000 2.476 236 E HA 0.005 4.350 4.350 -0.008 0.000 0.199 236 E C 1.862 178.494 176.600 0.053 0.000 1.021 236 E CA 1.125 57.549 56.400 0.040 0.000 0.907 236 E CB 0.039 29.760 29.700 0.035 0.000 0.974 236 E HN 0.959 nan 8.360 nan 0.000 0.489 237 T N -4.925 109.669 114.554 0.066 0.000 3.018 237 T HA 0.432 4.777 4.350 -0.008 0.000 0.246 237 T C 1.906 176.630 174.700 0.040 0.000 1.026 237 T CA 1.018 63.153 62.100 0.059 0.000 1.081 237 T CB 0.698 69.613 68.868 0.079 0.000 0.970 237 T HN 0.584 nan 8.240 nan 0.000 0.475 238 G N 2.223 111.047 108.800 0.039 0.000 2.345 238 G HA2 -0.168 3.787 3.960 -0.008 0.000 0.218 238 G HA3 -0.168 3.787 3.960 -0.008 0.000 0.218 238 G C -0.178 174.734 174.900 0.020 0.000 1.058 238 G CA 0.346 45.462 45.100 0.027 0.000 0.632 238 G HN 1.027 nan 8.290 nan 0.000 0.508 239 D N -0.696 119.711 120.400 0.012 0.000 2.523 239 D HA 0.694 5.329 4.640 -0.008 0.000 0.236 239 D C 1.274 177.554 176.300 -0.033 0.000 1.094 239 D CA -0.745 53.249 54.000 -0.009 0.000 0.942 239 D CB 0.987 41.775 40.800 -0.021 0.000 1.447 239 D HN 0.084 nan 8.370 nan 0.000 0.479 240 I N -0.099 120.427 120.570 -0.073 0.000 2.286 240 I HA -0.131 4.034 4.170 -0.008 0.000 0.245 240 I C 2.410 178.392 176.117 -0.225 0.000 1.104 240 I CA 0.513 61.704 61.300 -0.181 0.000 1.397 240 I CB -0.259 37.650 38.000 -0.152 0.000 1.072 240 I HN 0.373 nan 8.210 nan 0.000 0.417 241 R N 0.913 121.333 120.500 -0.133 0.000 2.091 241 R HA -0.168 4.167 4.340 -0.008 0.000 0.238 241 R C 2.416 178.680 176.300 -0.059 0.000 1.136 241 R CA 1.683 57.729 56.100 -0.090 0.000 0.959 241 R CB -0.477 29.784 30.300 -0.066 0.000 0.856 241 R HN 0.377 nan 8.270 nan 0.000 0.437 242 A N 0.762 123.559 122.820 -0.039 0.000 2.014 242 A HA -0.007 4.308 4.320 -0.008 0.000 0.218 242 A C 2.274 179.872 177.584 0.024 0.000 1.163 242 A CA 1.376 53.411 52.037 -0.003 0.000 0.652 242 A CB -0.415 18.591 19.000 0.010 0.000 0.808 242 A HN 0.396 nan 8.150 nan 0.000 0.449 243 A N -0.551 122.275 122.820 0.010 0.000 1.930 243 A HA 0.063 4.378 4.320 -0.008 0.000 0.217 243 A C 2.184 179.822 177.584 0.090 0.000 1.175 243 A CA 1.617 53.721 52.037 0.111 0.000 0.627 243 A CB -0.696 18.384 19.000 0.133 0.000 0.815 243 A HN 0.317 nan 8.150 nan 0.000 0.443 244 V N 0.022 119.907 119.914 -0.048 0.000 2.307 244 V HA -0.230 3.885 4.120 -0.008 0.000 0.245 244 V C 2.586 178.697 176.094 0.028 0.000 1.045 244 V CA 2.099 64.411 62.300 0.020 0.000 1.024 244 V CB -0.757 31.067 31.823 0.002 0.000 0.651 244 V HN 0.516 nan 8.190 nan 0.000 0.449 245 R N -0.513 119.990 120.500 0.005 0.000 2.159 245 R HA -0.191 4.144 4.340 -0.008 0.000 0.237 245 R C 2.323 178.614 176.300 -0.016 0.000 1.131 245 R CA 1.384 57.479 56.100 -0.008 0.000 0.982 245 R CB -0.217 30.082 30.300 -0.002 0.000 0.868 245 R HN 0.564 nan 8.270 nan 0.000 0.453 246 Q N -0.564 119.246 119.800 0.016 0.000 2.269 246 Q HA -0.123 4.212 4.340 -0.008 0.000 0.201 246 Q C 1.615 177.585 176.000 -0.050 0.000 0.946 246 Q CA 0.637 56.471 55.803 0.052 0.000 0.877 246 Q CB 0.103 28.945 28.738 0.174 0.000 0.963 246 Q HN 0.303 nan 8.270 nan 0.000 0.472 247 Y N 0.909 120.919 120.300 -0.482 0.000 2.207 247 Y HA -0.238 4.308 4.550 -0.008 0.000 0.287 247 Y C 1.770 177.439 175.900 -0.385 0.000 1.156 247 Y CA 1.731 59.274 58.100 -0.930 0.000 1.182 247 Y CB -0.198 37.673 38.460 -0.981 0.000 0.979 247 Y HN 0.074 nan 8.280 nan 0.000 0.521 248 M N -0.575 118.790 119.600 -0.392 0.000 2.156 248 M HA -0.082 4.393 4.480 -0.008 0.000 0.264 248 M C 2.528 178.682 176.300 -0.245 0.000 1.067 248 M CA 1.476 56.546 55.300 -0.383 0.000 1.131 248 M CB -0.560 31.921 32.600 -0.198 0.000 1.368 248 M HN 0.324 nan 8.290 nan 0.000 0.416 249 A N 0.708 123.446 122.820 -0.137 0.000 1.851 249 A HA -0.185 4.130 4.320 -0.008 0.000 0.216 249 A C 1.969 179.529 177.584 -0.040 0.000 1.195 249 A CA 1.811 53.808 52.037 -0.066 0.000 0.622 249 A CB -0.788 18.203 19.000 -0.015 0.000 0.831 249 A HN 0.521 nan 8.150 nan 0.000 0.444 250 E N -0.406 119.799 120.200 0.009 0.000 2.204 250 E HA -0.076 4.269 4.350 -0.008 0.000 0.194 250 E C 1.944 178.604 176.600 0.099 0.000 0.989 250 E CA 0.980 57.449 56.400 0.116 0.000 0.824 250 E CB -0.201 29.678 29.700 0.298 0.000 0.756 250 E HN 0.416 nan 8.360 nan 0.000 0.477 251 V N 1.433 121.332 119.914 -0.026 0.000 2.358 251 V HA -0.248 3.867 4.120 -0.008 0.000 0.246 251 V C 2.354 178.393 176.094 -0.091 0.000 1.047 251 V CA 2.047 64.305 62.300 -0.070 0.000 1.035 251 V CB -0.338 31.316 31.823 -0.283 0.000 0.658 251 V HN 0.284 nan 8.190 nan 0.000 0.452 252 E N 0.694 120.830 120.200 -0.107 0.000 2.076 252 E HA -0.178 4.167 4.350 -0.008 0.000 0.190 252 E C 2.332 178.902 176.600 -0.049 0.000 0.979 252 E CA 1.292 57.638 56.400 -0.090 0.000 0.807 252 E CB -0.140 29.496 29.700 -0.106 0.000 0.761 252 E HN 0.692 nan 8.360 nan 0.000 0.454 253 S N -0.645 115.040 115.700 -0.025 0.000 2.399 253 S HA -0.040 4.425 4.470 -0.008 0.000 0.231 253 S C 1.774 176.377 174.600 0.004 0.000 1.022 253 S CA 1.175 59.373 58.200 -0.002 0.000 0.983 253 S CB -0.330 62.882 63.200 0.020 0.000 0.803 253 S HN 0.606 nan 8.310 nan 0.000 0.480 254 G N -0.313 108.492 108.800 0.008 0.000 2.175 254 G HA2 -0.252 3.703 3.960 -0.008 0.000 0.244 254 G HA3 -0.252 3.703 3.960 -0.008 0.000 0.244 254 G C 0.667 175.591 174.900 0.039 0.000 0.982 254 G CA 0.203 45.307 45.100 0.006 0.000 0.641 254 G HN 0.671 nan 8.290 nan 0.000 0.527 255 V N -0.721 119.242 119.914 0.081 0.000 2.626 255 V HA 0.152 4.267 4.120 -0.008 0.000 0.252 255 V C 1.001 177.215 176.094 0.200 0.000 1.067 255 V CA 1.902 64.275 62.300 0.122 0.000 1.081 255 V CB -0.285 31.615 31.823 0.129 0.000 0.686 255 V HN 0.560 nan 8.190 nan 0.000 0.468 256 Y N 1.272 121.628 120.300 0.093 0.000 2.391 256 Y HA 0.581 5.126 4.550 -0.009 0.000 0.341 256 Y C -2.879 173.057 175.900 0.060 0.000 0.965 256 Y CA -3.470 54.699 58.100 0.114 0.000 1.067 256 Y CB 2.090 40.696 38.460 0.243 0.000 1.199 256 Y HN 0.002 nan 8.280 nan 0.000 0.450 257 P HA 0.295 nan 4.420 nan 0.000 0.279 257 P C -0.120 177.120 177.300 -0.099 0.000 1.239 257 P CA -0.014 62.657 63.100 -0.716 0.000 0.789 257 P CB 1.307 32.608 31.700 -0.665 0.000 0.933 258 G N 1.206 110.111 108.800 0.177 0.000 2.543 258 G HA2 0.088 4.043 3.960 -0.008 0.000 0.267 258 G HA3 0.088 4.043 3.960 -0.008 0.000 0.267 258 G C 0.688 175.588 174.900 -0.001 0.000 1.406 258 G CA -0.118 45.035 45.100 0.087 0.000 1.048 258 G HN 0.390 nan 8.290 nan 0.000 0.548 259 E N -0.514 119.661 120.200 -0.042 0.000 2.112 259 E HA -0.015 4.330 4.350 -0.008 0.000 0.190 259 E C 2.358 178.861 176.600 -0.161 0.000 0.979 259 E CA 1.095 57.464 56.400 -0.051 0.000 0.814 259 E CB 0.020 29.727 29.700 0.010 0.000 0.762 259 E HN 0.558 nan 8.360 nan 0.000 0.460 260 E N -0.911 119.133 120.200 -0.259 0.000 2.219 260 E HA -0.206 4.138 4.350 -0.008 0.000 0.198 260 E C 1.304 177.645 176.600 -0.431 0.000 0.998 260 E CA 1.601 57.777 56.400 -0.372 0.000 0.818 260 E CB -0.316 29.084 29.700 -0.500 0.000 0.741 260 E HN 0.545 nan 8.360 nan 0.000 0.477 261 H N -0.894 118.056 119.070 -0.200 0.000 2.592 261 H HA 0.297 4.848 4.556 -0.009 0.000 0.265 261 H C 0.011 175.083 175.328 -0.427 0.000 0.955 261 H CA 0.095 56.001 56.048 -0.236 0.000 1.175 261 H CB 0.687 30.358 29.762 -0.152 0.000 1.433 261 H HN -0.071 nan 8.280 nan 0.000 0.537 262 S N 0.327 115.797 115.700 -0.384 0.000 2.608 262 S HA 0.425 4.890 4.470 -0.008 0.000 0.291 262 S C -0.655 173.453 174.600 -0.820 0.000 1.146 262 S CA -0.791 57.111 58.200 -0.495 0.000 1.043 262 S CB 1.279 64.298 63.200 -0.300 0.000 1.037 262 S HN 0.060 nan 8.310 nan 0.000 0.520 263 F N 0.936 120.684 119.950 -0.335 0.000 2.507 263 F HA 0.550 5.072 4.527 -0.007 0.000 0.327 263 F C 0.983 176.468 175.800 -0.525 0.000 1.068 263 F CA -0.771 57.025 58.000 -0.340 0.000 0.965 263 F CB 1.288 40.215 39.000 -0.123 0.000 1.192 263 F HN 0.503 nan 8.300 nan 0.000 0.476 264 H N 0.000 119.181 119.070 0.185 0.000 2.539 264 H HA 0.000 4.551 4.556 -0.008 0.000 0.296 264 H CA 0.000 56.106 56.048 0.097 0.000 1.023 264 H CB 0.000 29.793 29.762 0.052 0.000 1.292 264 H HN 0.000 nan 8.280 nan 0.000 0.496