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 1apx_1_D DATA FIRST_RESID 2 DATA SEQUENCE GKSYPTVSPD YQKAIEKAKR KLRGFIAEKK CAPLILRLAW HSAGTFDSKT DATA SEQUENCE KTGGPFGTIK HQAELAHGAN NGLDIAVRLL EPIKEQFPIV SYADFYQLAG DATA SEQUENCE VVAVEITGGP EVPFHPGRED KPEPPPEGRL PDATKGSDHL RDVFGKAMGL DATA SEQUENCE SDQDIVALSG GHTIGAAHKE RSGFEGPWTS NPLIFDNSYF TELLTGEKDG DATA SEQUENCE LLQLPSDKAL LTDSVFRPLV EKYAADEDVF FADYAEAHLK LSELGFAEA 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 2 G C 0.000 174.502 174.900 -0.664 0.000 0.946 2 G CA 0.000 44.848 45.100 -0.421 0.000 0.502 3 K N -0.387 119.663 120.400 -0.583 0.000 2.348 3 K HA 0.368 4.687 4.320 -0.002 0.000 0.194 3 K C 0.586 176.823 176.600 -0.605 0.000 1.052 3 K CA 0.133 56.118 56.287 -0.504 0.000 1.004 3 K CB 0.831 33.169 32.500 -0.270 0.000 0.873 3 K HN 0.188 nan 8.250 nan 0.000 0.523 4 S N 1.269 116.558 115.700 -0.684 0.000 2.745 4 S HA 0.344 4.813 4.470 -0.002 0.000 0.283 4 S C -1.468 172.768 174.600 -0.607 0.000 1.170 4 S CA -0.792 57.095 58.200 -0.521 0.000 1.119 4 S CB 0.224 63.248 63.200 -0.293 0.000 1.035 4 S HN 0.139 nan 8.310 nan 0.000 0.483 5 Y N 2.367 122.487 120.300 -0.299 0.000 2.346 5 Y HA 0.367 4.916 4.550 -0.002 0.000 0.330 5 Y C -1.759 174.035 175.900 -0.176 0.000 1.178 5 Y CA -1.902 56.004 58.100 -0.324 0.000 1.331 5 Y CB -0.360 37.926 38.460 -0.289 0.000 1.253 5 Y HN 0.402 nan 8.280 nan 0.000 0.529 6 P HA 0.137 nan 4.420 nan 0.000 0.272 6 P C -0.715 176.611 177.300 0.043 0.000 1.230 6 P CA -0.574 62.550 63.100 0.041 0.000 0.788 6 P CB 0.513 32.273 31.700 0.101 0.000 0.949 7 T N -1.372 113.190 114.554 0.013 0.000 2.753 7 T HA 0.497 4.846 4.350 -0.002 0.000 0.297 7 T C 0.229 174.917 174.700 -0.020 0.000 0.981 7 T CA -0.791 61.313 62.100 0.008 0.000 0.956 7 T CB -0.049 68.825 68.868 0.011 0.000 0.936 7 T HN 0.266 nan 8.240 nan 0.000 0.463 8 V N 1.501 121.389 119.914 -0.043 0.000 3.036 8 V HA 0.756 4.875 4.120 -0.002 0.000 0.308 8 V C 0.644 176.751 176.094 0.021 0.000 1.070 8 V CA -0.991 61.253 62.300 -0.092 0.000 1.056 8 V CB 0.876 32.539 31.823 -0.266 0.000 1.084 8 V HN 1.086 nan 8.190 nan 0.000 0.471 9 S N 1.674 117.417 115.700 0.071 0.000 2.600 9 S HA 0.329 4.798 4.470 -0.002 0.000 0.265 9 S C -1.685 172.989 174.600 0.123 0.000 1.325 9 S CA -0.508 57.751 58.200 0.097 0.000 1.002 9 S CB 0.501 63.768 63.200 0.112 0.000 0.921 9 S HN 0.707 nan 8.310 nan 0.000 0.554 10 P HA -0.060 nan 4.420 nan 0.000 0.218 10 P C 0.756 178.112 177.300 0.093 0.000 1.149 10 P CA 1.087 64.235 63.100 0.081 0.000 0.817 10 P CB 0.007 31.740 31.700 0.056 0.000 0.785 11 D N -2.124 118.336 120.400 0.100 0.000 2.183 11 D HA -0.153 4.486 4.640 -0.002 0.000 0.203 11 D C 1.764 178.126 176.300 0.103 0.000 0.969 11 D CA 1.012 55.063 54.000 0.086 0.000 0.842 11 D CB -0.328 40.514 40.800 0.070 0.000 0.957 11 D HN 0.204 nan 8.370 nan 0.000 0.484 12 Y N 1.730 122.057 120.300 0.044 0.000 2.163 12 Y HA -0.214 4.335 4.550 -0.001 0.000 0.288 12 Y C 2.549 178.475 175.900 0.044 0.000 1.136 12 Y CA 1.472 59.602 58.100 0.048 0.000 1.147 12 Y CB -0.118 38.374 38.460 0.054 0.000 0.987 12 Y HN -0.170 nan 8.280 nan 0.000 0.509 13 Q N 0.702 120.671 119.800 0.282 0.000 2.096 13 Q HA -0.177 4.162 4.340 -0.002 0.000 0.204 13 Q C 2.045 178.097 176.000 0.085 0.000 0.982 13 Q CA 1.870 57.783 55.803 0.184 0.000 0.850 13 Q CB -0.150 28.665 28.738 0.129 0.000 0.901 13 Q HN 0.138 nan 8.270 nan 0.000 0.422 14 K N -0.183 120.255 120.400 0.063 0.000 2.057 14 K HA -0.029 4.290 4.320 -0.002 0.000 0.207 14 K C 1.955 178.558 176.600 0.004 0.000 1.049 14 K CA 1.230 57.535 56.287 0.031 0.000 0.931 14 K CB -0.696 31.827 32.500 0.038 0.000 0.714 14 K HN 0.304 nan 8.250 nan 0.000 0.440 15 A N 1.685 124.497 122.820 -0.014 0.000 1.902 15 A HA -0.146 4.173 4.320 -0.002 0.000 0.217 15 A C 2.154 179.599 177.584 -0.233 0.000 1.181 15 A CA 1.188 53.196 52.037 -0.048 0.000 0.623 15 A CB -0.415 18.535 19.000 -0.084 0.000 0.818 15 A HN 0.118 nan 8.150 nan 0.000 0.443 16 I N 0.244 120.706 120.570 -0.181 0.000 2.226 16 I HA -0.228 3.941 4.170 -0.002 0.000 0.245 16 I C 2.339 178.335 176.117 -0.203 0.000 1.100 16 I CA 1.659 62.849 61.300 -0.184 0.000 1.374 16 I CB -1.509 36.517 38.000 0.043 0.000 1.057 16 I HN 0.495 nan 8.210 nan 0.000 0.413 17 E N 0.648 120.780 120.200 -0.112 0.000 2.077 17 E HA -0.216 4.133 4.350 -0.002 0.000 0.193 17 E C 2.168 178.694 176.600 -0.124 0.000 0.989 17 E CA 1.139 57.481 56.400 -0.097 0.000 0.800 17 E CB -0.047 29.629 29.700 -0.040 0.000 0.746 17 E HN 0.488 nan 8.360 nan 0.000 0.452 18 K N 0.533 120.865 120.400 -0.114 0.000 2.057 18 K HA -0.072 4.247 4.320 -0.002 0.000 0.206 18 K C 2.246 178.717 176.600 -0.215 0.000 1.050 18 K CA 1.000 57.252 56.287 -0.058 0.000 0.935 18 K CB -0.123 32.460 32.500 0.138 0.000 0.715 18 K HN 0.038 nan 8.250 nan 0.000 0.439 19 A N 2.107 124.541 122.820 -0.643 0.000 1.902 19 A HA -0.231 4.088 4.320 -0.002 0.000 0.217 19 A C 2.094 179.441 177.584 -0.396 0.000 1.181 19 A CA 1.798 53.322 52.037 -0.855 0.000 0.623 19 A CB -0.419 17.943 19.000 -1.064 0.000 0.818 19 A HN 0.249 nan 8.150 nan 0.000 0.443 20 K N -0.299 119.892 120.400 -0.348 0.000 2.044 20 K HA -0.213 4.106 4.320 -0.002 0.000 0.210 20 K C 2.287 178.785 176.600 -0.170 0.000 1.049 20 K CA 1.843 57.964 56.287 -0.276 0.000 0.927 20 K CB -0.210 32.140 32.500 -0.249 0.000 0.713 20 K HN 0.468 nan 8.250 nan 0.000 0.443 21 R N 0.416 120.845 120.500 -0.118 0.000 2.073 21 R HA -0.102 4.237 4.340 -0.002 0.000 0.234 21 R C 2.438 178.730 176.300 -0.014 0.000 1.134 21 R CA 1.865 57.933 56.100 -0.054 0.000 0.952 21 R CB -0.215 30.070 30.300 -0.025 0.000 0.850 21 R HN 0.189 nan 8.270 nan 0.000 0.433 22 K N 0.635 121.041 120.400 0.010 0.000 2.097 22 K HA -0.116 4.203 4.320 -0.002 0.000 0.206 22 K C 2.127 178.776 176.600 0.082 0.000 1.049 22 K CA 1.115 57.450 56.287 0.080 0.000 0.933 22 K CB -0.133 32.474 32.500 0.177 0.000 0.717 22 K HN 0.152 nan 8.250 nan 0.000 0.442 23 L N 0.427 121.651 121.223 0.002 0.000 2.141 23 L HA -0.161 4.179 4.340 -0.002 0.000 0.209 23 L C 2.458 179.361 176.870 0.056 0.000 1.094 23 L CA 1.084 55.931 54.840 0.012 0.000 0.763 23 L CB -0.244 41.719 42.059 -0.159 0.000 0.908 23 L HN 0.149 nan 8.230 nan 0.000 0.437 24 R N -0.290 120.209 120.500 -0.002 0.000 2.070 24 R HA -0.126 4.213 4.340 -0.002 0.000 0.233 24 R C 2.365 178.684 176.300 0.031 0.000 1.137 24 R CA 1.463 57.559 56.100 -0.008 0.000 0.945 24 R CB -0.899 29.380 30.300 -0.035 0.000 0.845 24 R HN 0.407 nan 8.270 nan 0.000 0.430 25 G N 0.601 109.434 108.800 0.055 0.000 2.418 25 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.217 25 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.217 25 G C 1.255 176.210 174.900 0.091 0.000 1.158 25 G CA 0.543 45.681 45.100 0.062 0.000 0.771 25 G HN 0.269 nan 8.290 nan 0.000 0.545 26 F N 1.382 121.336 119.950 0.006 0.000 2.051 26 F HA 0.010 4.536 4.527 -0.002 0.000 0.296 26 F C 2.522 178.329 175.800 0.011 0.000 1.122 26 F CA 1.362 59.373 58.000 0.018 0.000 1.201 26 F CB -0.257 38.766 39.000 0.038 0.000 0.978 26 F HN 0.088 nan 8.300 nan 0.000 0.472 27 I N 0.448 121.056 120.570 0.063 0.000 2.264 27 I HA -0.330 3.840 4.170 -0.002 0.000 0.248 27 I C 2.668 178.719 176.117 -0.109 0.000 1.111 27 I CA 1.210 62.481 61.300 -0.049 0.000 1.382 27 I CB -0.976 37.065 38.000 0.069 0.000 1.060 27 I HN 0.312 nan 8.210 nan 0.000 0.418 28 A N 0.235 123.016 122.820 -0.066 0.000 1.855 28 A HA -0.254 4.065 4.320 -0.002 0.000 0.215 28 A C 2.365 179.896 177.584 -0.089 0.000 1.191 28 A CA 1.785 53.787 52.037 -0.058 0.000 0.613 28 A CB -0.665 18.316 19.000 -0.032 0.000 0.829 28 A HN 0.464 nan 8.150 nan 0.000 0.442 29 E N -0.490 119.641 120.200 -0.114 0.000 2.118 29 E HA -0.236 4.113 4.350 -0.002 0.000 0.195 29 E C 1.521 178.014 176.600 -0.177 0.000 0.992 29 E CA 1.470 57.796 56.400 -0.124 0.000 0.804 29 E CB -0.028 29.607 29.700 -0.109 0.000 0.741 29 E HN 0.338 nan 8.360 nan 0.000 0.458 30 K N 0.544 120.759 120.400 -0.308 0.000 2.459 30 K HA 0.074 4.393 4.320 -0.002 0.000 0.193 30 K C 0.230 176.728 176.600 -0.171 0.000 1.030 30 K CA 0.212 56.313 56.287 -0.310 0.000 1.026 30 K CB 0.198 32.342 32.500 -0.593 0.000 0.809 30 K HN 0.069 nan 8.250 nan 0.000 0.504 31 K N -0.528 119.797 120.400 -0.125 0.000 3.035 31 K HA -0.213 4.106 4.320 -0.002 0.000 0.262 31 K C 0.030 176.610 176.600 -0.034 0.000 1.024 31 K CA 0.925 57.178 56.287 -0.057 0.000 0.748 31 K CB -2.515 29.965 32.500 -0.032 0.000 1.247 31 K HN 0.490 nan 8.250 nan 0.000 0.482 32 C N -3.175 116.093 119.300 -0.053 0.000 2.760 32 C HA 0.593 5.052 4.460 -0.002 0.000 0.293 32 C C 2.206 177.215 174.990 0.032 0.000 1.383 32 C CA -0.133 58.882 59.018 -0.005 0.000 1.771 32 C CB -0.324 27.408 27.740 -0.015 0.000 2.353 32 C HN 0.471 nan 8.230 nan 0.000 0.578 33 A N 2.627 125.464 122.820 0.029 0.000 1.917 33 A HA -0.038 4.281 4.320 -0.002 0.000 0.219 33 A C 0.159 177.788 177.584 0.075 0.000 1.182 33 A CA 2.083 54.147 52.037 0.044 0.000 0.633 33 A CB -1.610 17.409 19.000 0.031 0.000 0.819 33 A HN 0.530 nan 8.150 nan 0.000 0.448 34 P HA -0.159 nan 4.420 nan 0.000 0.214 34 P C 1.691 179.068 177.300 0.128 0.000 1.163 34 P CA 1.000 64.179 63.100 0.132 0.000 0.883 34 P CB -0.097 31.699 31.700 0.159 0.000 0.788 35 L N -0.988 120.298 121.223 0.105 0.000 2.083 35 L HA -0.139 4.200 4.340 -0.002 0.000 0.209 35 L C 1.989 178.889 176.870 0.050 0.000 1.083 35 L CA 1.861 56.743 54.840 0.071 0.000 0.752 35 L CB -1.096 40.989 42.059 0.044 0.000 0.899 35 L HN -0.117 nan 8.230 nan 0.000 0.433 36 I N -1.036 119.572 120.570 0.064 0.000 2.315 36 I HA -0.207 3.962 4.170 -0.002 0.000 0.248 36 I C 2.397 178.554 176.117 0.066 0.000 1.117 36 I CA 1.012 62.345 61.300 0.056 0.000 1.404 36 I CB -1.270 36.770 38.000 0.067 0.000 1.071 36 I HN 0.328 nan 8.210 nan 0.000 0.419 37 L N 1.198 122.480 121.223 0.098 0.000 2.056 37 L HA -0.122 4.217 4.340 -0.002 0.000 0.207 37 L C 2.730 179.712 176.870 0.187 0.000 1.078 37 L CA 1.674 56.602 54.840 0.147 0.000 0.749 37 L CB -0.734 41.421 42.059 0.160 0.000 0.901 37 L HN 0.103 nan 8.230 nan 0.000 0.433 38 R N -0.820 119.775 120.500 0.158 0.000 2.096 38 R HA -0.183 4.156 4.340 -0.002 0.000 0.235 38 R C 2.266 178.548 176.300 -0.030 0.000 1.127 38 R CA 1.759 57.954 56.100 0.159 0.000 0.968 38 R CB -0.392 29.942 30.300 0.056 0.000 0.861 38 R HN 0.449 nan 8.270 nan 0.000 0.440 39 L N 0.565 121.756 121.223 -0.054 0.000 2.005 39 L HA -0.041 4.298 4.340 -0.002 0.000 0.207 39 L C 2.297 179.135 176.870 -0.054 0.000 1.072 39 L CA 2.201 56.967 54.840 -0.122 0.000 0.744 39 L CB -0.652 41.317 42.059 -0.150 0.000 0.895 39 L HN 0.200 nan 8.230 nan 0.000 0.433 40 A N -0.353 122.489 122.820 0.038 0.000 1.902 40 A HA -0.282 4.037 4.320 -0.002 0.000 0.217 40 A C 2.276 179.946 177.584 0.143 0.000 1.181 40 A CA 1.806 53.900 52.037 0.094 0.000 0.623 40 A CB -1.518 17.562 19.000 0.134 0.000 0.818 40 A HN 0.837 nan 8.150 nan 0.000 0.443 41 W N 0.263 121.572 121.300 0.015 0.000 2.332 41 W HA -0.247 4.413 4.660 -0.001 0.000 0.321 41 W C 1.932 178.532 176.519 0.134 0.000 1.219 41 W CA 1.826 59.198 57.345 0.046 0.000 1.277 41 W CB -0.743 28.768 29.460 0.085 0.000 1.161 41 W HN 0.576 nan 8.180 nan 0.000 0.476 42 H N 0.225 118.973 119.070 -0.537 0.000 2.518 42 H HA -0.117 4.438 4.556 -0.002 0.000 0.289 42 H C 2.416 177.530 175.328 -0.356 0.000 1.051 42 H CA 1.242 56.897 56.048 -0.655 0.000 1.280 42 H CB 0.106 29.623 29.762 -0.408 0.000 1.380 42 H HN 0.155 nan 8.280 nan 0.000 0.566 43 S N 0.114 115.766 115.700 -0.079 0.000 2.395 43 S HA -0.023 4.446 4.470 -0.002 0.000 0.225 43 S C 2.367 176.937 174.600 -0.050 0.000 1.027 43 S CA 0.659 58.834 58.200 -0.041 0.000 0.965 43 S CB 0.136 63.349 63.200 0.020 0.000 0.812 43 S HN 0.490 nan 8.310 nan 0.000 0.482 44 A N 1.236 124.032 122.820 -0.040 0.000 1.943 44 A HA 0.317 4.636 4.320 -0.002 0.000 0.213 44 A C 2.114 179.698 177.584 -0.000 0.000 1.181 44 A CA 1.024 53.053 52.037 -0.014 0.000 0.653 44 A CB -1.030 17.994 19.000 0.040 0.000 0.833 44 A HN 0.481 nan 8.150 nan 0.000 0.451 45 G N 0.006 108.718 108.800 -0.147 0.000 2.740 45 G HA2 0.000 3.959 3.960 -0.002 0.000 0.208 45 G HA3 0.000 3.959 3.960 -0.002 0.000 0.208 45 G C 1.125 175.898 174.900 -0.211 0.000 1.148 45 G CA 1.501 46.442 45.100 -0.264 0.000 0.795 45 G HN 0.670 nan 8.290 nan 0.000 0.526 46 T N -2.990 111.512 114.554 -0.087 0.000 3.105 46 T HA 0.307 4.656 4.350 -0.002 0.000 0.253 46 T C 0.432 175.179 174.700 0.080 0.000 1.047 46 T CA -0.795 61.285 62.100 -0.035 0.000 0.944 46 T CB -0.173 68.686 68.868 -0.016 0.000 1.016 46 T HN -0.002 nan 8.240 nan 0.000 0.544 47 F N 3.163 123.107 119.950 -0.010 0.000 2.484 47 F HA 0.465 4.991 4.527 -0.002 0.000 0.360 47 F C -0.151 175.663 175.800 0.024 0.000 1.101 47 F CA -1.243 56.785 58.000 0.046 0.000 1.251 47 F CB 0.620 39.667 39.000 0.080 0.000 1.132 47 F HN 0.052 nan 8.300 nan 0.000 0.570 48 D N 3.219 123.154 120.400 -0.775 0.000 2.462 48 D HA 0.195 4.834 4.640 -0.002 0.000 0.245 48 D C 0.690 176.408 176.300 -0.970 0.000 1.122 48 D CA -0.027 53.602 54.000 -0.618 0.000 0.864 48 D CB 1.389 42.001 40.800 -0.313 0.000 1.098 48 D HN 0.486 nan 8.370 nan 0.000 0.541 49 S N 3.926 119.186 115.700 -0.734 0.000 2.383 49 S HA -0.287 4.182 4.470 -0.002 0.000 0.229 49 S C 1.728 176.200 174.600 -0.213 0.000 1.030 49 S CA 1.204 59.156 58.200 -0.412 0.000 1.002 49 S CB -0.360 62.805 63.200 -0.058 0.000 0.829 49 S HN 0.649 nan 8.310 nan 0.000 0.467 50 K N 1.525 121.819 120.400 -0.176 0.000 2.097 50 K HA -0.064 4.255 4.320 -0.002 0.000 0.205 50 K C 1.966 178.508 176.600 -0.097 0.000 1.050 50 K CA 1.696 57.923 56.287 -0.099 0.000 0.938 50 K CB -0.889 31.566 32.500 -0.074 0.000 0.718 50 K HN 0.583 nan 8.250 nan 0.000 0.442 51 T N -1.988 112.482 114.554 -0.139 0.000 3.023 51 T HA 0.242 4.591 4.350 -0.002 0.000 0.253 51 T C 0.058 174.700 174.700 -0.097 0.000 1.038 51 T CA -0.494 61.547 62.100 -0.099 0.000 0.962 51 T CB -0.081 68.734 68.868 -0.088 0.000 1.018 51 T HN 0.247 nan 8.240 nan 0.000 0.521 52 K N 2.325 122.617 120.400 -0.181 0.000 3.148 52 K HA -0.147 4.173 4.320 -0.002 0.000 0.267 52 K C -0.346 176.279 176.600 0.041 0.000 0.996 52 K CA 0.829 57.074 56.287 -0.071 0.000 0.737 52 K CB -2.332 30.227 32.500 0.099 0.000 1.308 52 K HN 0.796 nan 8.250 nan 0.000 0.470 53 T N -2.483 112.035 114.554 -0.060 0.000 2.908 53 T HA 0.758 5.107 4.350 -0.002 0.000 0.290 53 T C 0.641 175.423 174.700 0.137 0.000 1.034 53 T CA -0.229 61.896 62.100 0.042 0.000 1.010 53 T CB 2.484 71.344 68.868 -0.013 0.000 1.068 53 T HN 0.707 nan 8.240 nan 0.000 0.481 54 G N -0.090 108.840 108.800 0.217 0.000 2.681 54 G HA2 0.418 4.377 3.960 -0.002 0.000 0.220 54 G HA3 0.418 4.377 3.960 -0.002 0.000 0.220 54 G C 0.218 175.443 174.900 0.542 0.000 1.353 54 G CA 0.055 45.323 45.100 0.280 0.000 0.872 54 G HN 2.763 nan 8.290 nan 0.000 0.557 55 G N -2.001 107.032 108.800 0.388 0.000 2.566 55 G HA2 0.386 4.345 3.960 -0.002 0.000 0.599 55 G HA3 0.386 4.345 3.960 -0.002 0.000 0.599 55 G C -2.513 172.333 174.900 -0.090 0.000 1.292 55 G CA 0.484 45.731 45.100 0.244 0.000 0.922 55 G HN 1.492 nan 8.290 nan 0.000 0.514 56 P HA 0.383 nan 4.420 nan 0.000 0.241 56 P C -0.531 176.241 177.300 -0.879 0.000 1.760 56 P CA 0.220 63.008 63.100 -0.520 0.000 1.081 56 P CB -0.822 30.630 31.700 -0.413 0.000 1.975 57 F N 0.622 120.619 119.950 0.079 0.000 2.841 57 F HA 0.382 4.908 4.527 -0.002 0.000 0.358 57 F C 1.685 177.553 175.800 0.113 0.000 1.261 57 F CA -0.361 57.682 58.000 0.071 0.000 1.233 57 F CB 0.024 39.056 39.000 0.053 0.000 1.008 57 F HN 0.313 nan 8.300 nan 0.000 0.507 58 G N 0.564 109.517 108.800 0.254 0.000 2.180 58 G HA2 -0.418 3.541 3.960 -0.002 0.000 0.263 58 G HA3 -0.418 3.541 3.960 -0.002 0.000 0.263 58 G C 1.236 176.308 174.900 0.286 0.000 0.989 58 G CA 1.098 46.399 45.100 0.335 0.000 0.692 58 G HN 0.496 nan 8.290 nan 0.000 0.526 59 T N -2.050 112.599 114.554 0.159 0.000 3.085 59 T HA 0.267 4.616 4.350 -0.002 0.000 0.263 59 T C 2.171 176.883 174.700 0.019 0.000 1.127 59 T CA 0.933 62.998 62.100 -0.058 0.000 1.103 59 T CB 0.113 68.879 68.868 -0.169 0.000 0.921 59 T HN 0.489 nan 8.240 nan 0.000 0.510 60 I N 0.481 121.114 120.570 0.105 0.000 3.001 60 I HA 0.040 4.209 4.170 -0.002 0.000 0.268 60 I C 2.407 178.571 176.117 0.078 0.000 1.267 60 I CA 0.744 62.061 61.300 0.028 0.000 1.472 60 I CB -0.145 37.827 38.000 -0.048 0.000 1.089 60 I HN 0.184 nan 8.210 nan 0.000 0.468 61 K N 0.304 120.843 120.400 0.231 0.000 2.217 61 K HA -0.094 4.226 4.320 -0.002 0.000 0.202 61 K C 0.308 176.957 176.600 0.082 0.000 1.051 61 K CA 0.387 56.769 56.287 0.157 0.000 0.952 61 K CB -0.055 32.466 32.500 0.034 0.000 0.736 61 K HN 0.436 nan 8.250 nan 0.000 0.453 62 H N 1.052 120.088 119.070 -0.056 0.000 2.803 62 H HA -0.039 4.516 4.556 -0.001 0.000 0.330 62 H C 0.973 176.262 175.328 -0.065 0.000 1.057 62 H CA -0.477 55.535 56.048 -0.061 0.000 1.458 62 H CB 1.483 31.215 29.762 -0.050 0.000 1.470 62 H HN 0.166 nan 8.280 nan 0.000 0.560 63 Q N 3.198 123.026 119.800 0.047 0.000 2.152 63 Q HA -0.170 4.169 4.340 -0.002 0.000 0.206 63 Q C 2.214 178.220 176.000 0.011 0.000 0.985 63 Q CA 1.669 57.482 55.803 0.016 0.000 0.863 63 Q CB -0.279 28.465 28.738 0.009 0.000 0.904 63 Q HN 0.858 nan 8.270 nan 0.000 0.422 64 A N 0.553 123.395 122.820 0.036 0.000 1.917 64 A HA -0.251 4.068 4.320 -0.002 0.000 0.219 64 A C 2.011 179.539 177.584 -0.093 0.000 1.182 64 A CA 1.971 54.028 52.037 0.033 0.000 0.633 64 A CB -0.594 18.444 19.000 0.063 0.000 0.819 64 A HN 0.548 nan 8.150 nan 0.000 0.448 65 E N -0.495 119.565 120.200 -0.232 0.000 2.076 65 E HA -0.025 4.324 4.350 -0.002 0.000 0.190 65 E C 1.877 178.177 176.600 -0.500 0.000 0.979 65 E CA 0.521 56.520 56.400 -0.668 0.000 0.807 65 E CB -0.166 29.302 29.700 -0.386 0.000 0.761 65 E HN 0.601 nan 8.360 nan 0.000 0.454 66 L N 0.441 121.553 121.223 -0.186 0.000 2.265 66 L HA -0.122 4.217 4.340 -0.002 0.000 0.215 66 L C 2.286 179.138 176.870 -0.028 0.000 1.117 66 L CA 0.831 55.621 54.840 -0.084 0.000 0.782 66 L CB -0.256 41.782 42.059 -0.035 0.000 0.914 66 L HN 0.203 nan 8.230 nan 0.000 0.441 67 A N -1.846 120.968 122.820 -0.009 0.000 2.235 67 A HA -0.034 4.285 4.320 -0.002 0.000 0.208 67 A C 0.593 178.286 177.584 0.182 0.000 1.172 67 A CA -0.021 52.064 52.037 0.079 0.000 0.786 67 A CB -0.784 18.270 19.000 0.089 0.000 0.804 67 A HN 0.406 nan 8.150 nan 0.000 0.479 68 H N -1.261 117.820 119.070 0.018 0.000 2.764 68 H HA 0.210 4.765 4.556 -0.001 0.000 0.341 68 H C 1.750 177.094 175.328 0.027 0.000 1.072 68 H CA -0.350 55.706 56.048 0.013 0.000 1.444 68 H CB 1.118 30.879 29.762 -0.003 0.000 1.458 68 H HN 0.288 nan 8.280 nan 0.000 0.572 69 G N 2.474 111.353 108.800 0.131 0.000 2.513 69 G HA2 -0.384 3.575 3.960 -0.002 0.000 0.219 69 G HA3 -0.384 3.575 3.960 -0.002 0.000 0.219 69 G C 1.772 176.744 174.900 0.120 0.000 1.160 69 G CA 0.905 46.062 45.100 0.095 0.000 0.767 69 G HN 0.714 nan 8.290 nan 0.000 0.571 70 A N 0.761 123.656 122.820 0.125 0.000 2.070 70 A HA -0.039 4.280 4.320 -0.002 0.000 0.220 70 A C 1.973 179.711 177.584 0.256 0.000 1.159 70 A CA 1.614 53.744 52.037 0.155 0.000 0.656 70 A CB -0.246 18.770 19.000 0.027 0.000 0.800 70 A HN 0.375 nan 8.150 nan 0.000 0.453 71 N N 0.642 119.465 118.700 0.204 0.000 2.314 71 N HA -0.018 4.721 4.740 -0.002 0.000 0.200 71 N C 0.085 175.649 175.510 0.091 0.000 1.135 71 N CA -0.059 53.097 53.050 0.177 0.000 0.835 71 N CB -0.445 38.102 38.487 0.101 0.000 0.989 71 N HN 0.446 nan 8.380 nan 0.000 0.478 72 N N 1.216 119.977 118.700 0.101 0.000 2.411 72 N HA 0.061 4.800 4.740 -0.002 0.000 0.265 72 N C 1.313 176.847 175.510 0.039 0.000 1.266 72 N CA 1.458 54.548 53.050 0.066 0.000 0.889 72 N CB 0.067 38.599 38.487 0.076 0.000 1.069 72 N HN 0.397 nan 8.380 nan 0.000 0.476 73 G N 3.092 111.898 108.800 0.009 0.000 2.284 73 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.216 73 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.216 73 G C 0.986 175.865 174.900 -0.035 0.000 1.009 73 G CA 0.268 45.354 45.100 -0.024 0.000 0.625 73 G HN 0.512 nan 8.290 nan 0.000 0.501 74 L N 2.107 123.308 121.223 -0.037 0.000 2.362 74 L HA 0.040 4.379 4.340 -0.002 0.000 0.219 74 L C 2.680 179.525 176.870 -0.042 0.000 1.134 74 L CA 1.557 56.361 54.840 -0.060 0.000 0.807 74 L CB -0.473 41.530 42.059 -0.092 0.000 0.927 74 L HN 0.554 nan 8.230 nan 0.000 0.447 75 D N 0.639 121.026 120.400 -0.021 0.000 2.218 75 D HA -0.212 4.427 4.640 -0.002 0.000 0.204 75 D C 1.969 178.273 176.300 0.008 0.000 0.976 75 D CA 1.166 55.162 54.000 -0.006 0.000 0.853 75 D CB -0.284 40.516 40.800 -0.000 0.000 0.939 75 D HN 0.389 nan 8.370 nan 0.000 0.481 76 I N 0.985 121.556 120.570 0.003 0.000 2.286 76 I HA -0.165 4.004 4.170 -0.002 0.000 0.245 76 I C 2.726 178.869 176.117 0.042 0.000 1.104 76 I CA 1.028 62.339 61.300 0.018 0.000 1.397 76 I CB -0.297 37.703 38.000 0.001 0.000 1.072 76 I HN 0.021 nan 8.210 nan 0.000 0.417 77 A N 0.617 123.452 122.820 0.025 0.000 1.902 77 A HA -0.130 4.189 4.320 -0.002 0.000 0.217 77 A C 2.424 180.054 177.584 0.077 0.000 1.181 77 A CA 1.581 53.648 52.037 0.049 0.000 0.623 77 A CB -0.892 18.106 19.000 -0.003 0.000 0.818 77 A HN 0.232 nan 8.150 nan 0.000 0.443 78 V N 0.035 119.974 119.914 0.041 0.000 2.295 78 V HA -0.273 3.846 4.120 -0.002 0.000 0.246 78 V C 2.630 178.809 176.094 0.142 0.000 1.049 78 V CA 2.239 64.599 62.300 0.100 0.000 1.024 78 V CB -0.842 31.017 31.823 0.061 0.000 0.648 78 V HN 0.509 nan 8.190 nan 0.000 0.447 79 R N -0.759 119.798 120.500 0.095 0.000 2.081 79 R HA -0.120 4.219 4.340 -0.002 0.000 0.235 79 R C 2.239 178.600 176.300 0.102 0.000 1.131 79 R CA 1.242 57.393 56.100 0.086 0.000 0.960 79 R CB -0.499 29.839 30.300 0.062 0.000 0.856 79 R HN 0.315 nan 8.270 nan 0.000 0.436 80 L N 0.815 122.120 121.223 0.137 0.000 2.083 80 L HA -0.131 4.208 4.340 -0.002 0.000 0.209 80 L C 1.997 178.932 176.870 0.109 0.000 1.083 80 L CA 1.604 56.571 54.840 0.211 0.000 0.752 80 L CB -0.249 41.993 42.059 0.303 0.000 0.899 80 L HN 0.159 nan 8.230 nan 0.000 0.433 81 L N -1.772 119.526 121.223 0.126 0.000 2.270 81 L HA -0.078 4.261 4.340 -0.002 0.000 0.210 81 L C 2.333 179.227 176.870 0.040 0.000 1.104 81 L CA 0.229 55.131 54.840 0.104 0.000 0.804 81 L CB -0.334 41.976 42.059 0.420 0.000 0.937 81 L HN 0.190 nan 8.230 nan 0.000 0.450 82 E N 1.105 121.341 120.200 0.060 0.000 2.086 82 E HA -0.231 4.118 4.350 -0.002 0.000 0.205 82 E C -0.603 175.939 176.600 -0.097 0.000 1.027 82 E CA 2.071 58.469 56.400 -0.002 0.000 0.830 82 E CB -1.123 28.606 29.700 0.049 0.000 0.751 82 E HN 0.233 nan 8.360 nan 0.000 0.456 83 P HA -0.142 nan 4.420 nan 0.000 0.217 83 P C 1.077 178.286 177.300 -0.153 0.000 1.148 83 P CA 1.426 64.460 63.100 -0.109 0.000 0.828 83 P CB -0.036 31.616 31.700 -0.082 0.000 0.783 84 I N -1.223 119.244 120.570 -0.171 0.000 2.333 84 I HA -0.147 4.022 4.170 -0.002 0.000 0.246 84 I C 2.327 178.376 176.117 -0.115 0.000 1.106 84 I CA 0.998 62.253 61.300 -0.075 0.000 1.411 84 I CB -0.454 37.560 38.000 0.024 0.000 1.082 84 I HN -0.156 nan 8.210 nan 0.000 0.420 85 K N 1.855 121.994 120.400 -0.435 0.000 2.103 85 K HA -0.250 4.069 4.320 -0.002 0.000 0.207 85 K C 1.975 178.302 176.600 -0.455 0.000 1.048 85 K CA 1.650 57.429 56.287 -0.847 0.000 0.930 85 K CB -0.324 31.505 32.500 -1.118 0.000 0.716 85 K HN 0.342 nan 8.250 nan 0.000 0.444 86 E N 0.231 120.244 120.200 -0.311 0.000 2.209 86 E HA -0.258 4.091 4.350 -0.002 0.000 0.196 86 E C 1.470 177.893 176.600 -0.296 0.000 0.993 86 E CA 1.302 57.559 56.400 -0.239 0.000 0.819 86 E CB 0.006 29.605 29.700 -0.168 0.000 0.745 86 E HN 0.550 nan 8.360 nan 0.000 0.477 87 Q N -0.981 118.567 119.800 -0.420 0.000 2.432 87 Q HA -0.009 4.330 4.340 -0.002 0.000 0.205 87 Q C -0.231 175.180 176.000 -0.982 0.000 0.945 87 Q CA 0.380 55.759 55.803 -0.706 0.000 0.924 87 Q CB 0.288 28.483 28.738 -0.905 0.000 1.016 87 Q HN 0.220 nan 8.270 nan 0.000 0.503 88 F N 0.689 120.494 119.950 -0.241 0.000 2.531 88 F HA 0.282 4.808 4.527 -0.001 0.000 0.333 88 F C -1.786 173.845 175.800 -0.282 0.000 1.292 88 F CA -2.254 55.600 58.000 -0.244 0.000 1.184 88 F CB 1.164 40.020 39.000 -0.240 0.000 1.426 88 F HN -0.088 nan 8.300 nan 0.000 0.559 89 P HA -0.128 nan 4.420 nan 0.000 0.225 89 P C 1.544 178.794 177.300 -0.083 0.000 1.148 89 P CA 1.327 64.358 63.100 -0.116 0.000 0.779 89 P CB 0.556 32.202 31.700 -0.091 0.000 0.780 90 I N -0.610 119.908 120.570 -0.085 0.000 2.252 90 I HA -0.089 4.080 4.170 -0.002 0.000 0.245 90 I C 1.126 177.128 176.117 -0.192 0.000 1.102 90 I CA 0.638 61.879 61.300 -0.099 0.000 1.385 90 I CB -0.431 37.489 38.000 -0.134 0.000 1.064 90 I HN -0.241 nan 8.210 nan 0.000 0.414 91 V N 2.355 122.089 119.914 -0.300 0.000 2.614 91 V HA 0.033 4.152 4.120 -0.002 0.000 0.291 91 V C 0.699 176.722 176.094 -0.118 0.000 1.049 91 V CA -0.416 61.686 62.300 -0.330 0.000 1.038 91 V CB 1.088 32.734 31.823 -0.296 0.000 0.980 91 V HN 0.412 nan 8.190 nan 0.000 0.481 92 S N 3.881 119.622 115.700 0.069 0.000 2.593 92 S HA 0.231 4.700 4.470 -0.002 0.000 0.269 92 S C 0.658 175.238 174.600 -0.033 0.000 1.334 92 S CA -0.218 58.033 58.200 0.085 0.000 1.015 92 S CB 0.318 63.629 63.200 0.185 0.000 0.912 92 S HN 0.505 nan 8.310 nan 0.000 0.541 93 Y N 1.046 121.300 120.300 -0.078 0.000 2.293 93 Y HA -0.008 4.541 4.550 -0.002 0.000 0.291 93 Y C 2.745 178.516 175.900 -0.215 0.000 1.137 93 Y CA 1.420 59.354 58.100 -0.276 0.000 1.202 93 Y CB -1.028 37.286 38.460 -0.244 0.000 0.990 93 Y HN 0.871 nan 8.280 nan 0.000 0.537 94 A N 0.315 123.214 122.820 0.131 0.000 1.851 94 A HA -0.240 4.079 4.320 -0.002 0.000 0.216 94 A C 1.977 179.605 177.584 0.074 0.000 1.195 94 A CA 2.280 54.379 52.037 0.104 0.000 0.622 94 A CB -0.907 18.145 19.000 0.086 0.000 0.831 94 A HN 0.340 nan 8.150 nan 0.000 0.444 95 D N -1.356 119.106 120.400 0.103 0.000 2.097 95 D HA -0.124 4.516 4.640 -0.002 0.000 0.195 95 D C 1.641 178.028 176.300 0.145 0.000 0.989 95 D CA 1.211 55.352 54.000 0.234 0.000 0.827 95 D CB -0.478 40.534 40.800 0.353 0.000 0.966 95 D HN 0.411 nan 8.370 nan 0.000 0.456 96 F N 0.669 120.537 119.950 -0.137 0.000 2.091 96 F HA -0.312 4.215 4.527 -0.001 0.000 0.299 96 F C 2.051 177.773 175.800 -0.129 0.000 1.103 96 F CA 1.475 59.315 58.000 -0.266 0.000 1.228 96 F CB -0.416 38.303 39.000 -0.469 0.000 0.984 96 F HN -0.023 nan 8.300 nan 0.000 0.477 97 Y N 0.200 120.521 120.300 0.034 0.000 2.293 97 Y HA -0.174 4.375 4.550 -0.002 0.000 0.291 97 Y C 2.529 178.388 175.900 -0.068 0.000 1.137 97 Y CA 1.028 59.116 58.100 -0.022 0.000 1.202 97 Y CB -1.166 37.363 38.460 0.115 0.000 0.990 97 Y HN 0.176 nan 8.280 nan 0.000 0.537 98 Q N -0.674 119.211 119.800 0.141 0.000 2.137 98 Q HA -0.082 4.257 4.340 -0.002 0.000 0.198 98 Q C 2.461 178.465 176.000 0.007 0.000 0.960 98 Q CA 0.643 56.543 55.803 0.162 0.000 0.847 98 Q CB -0.758 28.146 28.738 0.276 0.000 0.915 98 Q HN 0.454 nan 8.270 nan 0.000 0.448 99 L N 0.848 121.879 121.223 -0.321 0.000 2.046 99 L HA -0.049 4.290 4.340 -0.002 0.000 0.208 99 L C 2.093 178.681 176.870 -0.470 0.000 1.077 99 L CA 1.994 56.373 54.840 -0.768 0.000 0.747 99 L CB -0.865 40.557 42.059 -1.062 0.000 0.896 99 L HN 0.116 nan 8.230 nan 0.000 0.432 100 A N -0.489 122.073 122.820 -0.430 0.000 1.908 100 A HA -0.117 4.202 4.320 -0.002 0.000 0.218 100 A C 2.336 179.839 177.584 -0.135 0.000 1.181 100 A CA 1.689 53.538 52.037 -0.313 0.000 0.627 100 A CB -1.592 17.234 19.000 -0.290 0.000 0.818 100 A HN 0.538 nan 8.150 nan 0.000 0.445 101 G N -0.746 108.029 108.800 -0.041 0.000 2.402 101 G HA2 -0.084 3.875 3.960 -0.002 0.000 0.216 101 G HA3 -0.084 3.875 3.960 -0.002 0.000 0.216 101 G C 1.513 176.430 174.900 0.028 0.000 1.162 101 G CA 1.137 46.285 45.100 0.080 0.000 0.777 101 G HN 0.312 nan 8.290 nan 0.000 0.539 102 V N 0.588 120.458 119.914 -0.074 0.000 2.343 102 V HA -0.177 3.942 4.120 -0.002 0.000 0.247 102 V C 3.050 179.000 176.094 -0.240 0.000 1.051 102 V CA 1.565 63.727 62.300 -0.230 0.000 1.036 102 V CB -0.311 31.383 31.823 -0.216 0.000 0.654 102 V HN 0.251 nan 8.190 nan 0.000 0.451 103 V N 0.195 119.979 119.914 -0.217 0.000 2.427 103 V HA -0.211 3.908 4.120 -0.002 0.000 0.248 103 V C 2.658 178.663 176.094 -0.148 0.000 1.051 103 V CA 1.776 63.962 62.300 -0.191 0.000 1.048 103 V CB -1.081 30.627 31.823 -0.192 0.000 0.666 103 V HN 0.559 nan 8.190 nan 0.000 0.456 104 A N -0.166 122.587 122.820 -0.110 0.000 1.933 104 A HA -0.142 4.177 4.320 -0.002 0.000 0.218 104 A C 2.384 179.889 177.584 -0.133 0.000 1.175 104 A CA 2.032 54.027 52.037 -0.069 0.000 0.628 104 A CB -0.558 18.439 19.000 -0.005 0.000 0.814 104 A HN 0.347 nan 8.150 nan 0.000 0.444 105 V N -0.141 119.635 119.914 -0.231 0.000 2.323 105 V HA -0.232 3.887 4.120 -0.002 0.000 0.244 105 V C 2.510 178.307 176.094 -0.496 0.000 1.041 105 V CA 2.154 64.155 62.300 -0.498 0.000 1.025 105 V CB -0.665 30.800 31.823 -0.598 0.000 0.656 105 V HN 0.763 nan 8.190 nan 0.000 0.451 106 E N 0.152 120.140 120.200 -0.354 0.000 2.023 106 E HA -0.240 4.109 4.350 -0.002 0.000 0.196 106 E C 2.308 178.792 176.600 -0.194 0.000 1.003 106 E CA 1.690 57.923 56.400 -0.279 0.000 0.809 106 E CB -0.104 29.464 29.700 -0.219 0.000 0.755 106 E HN 0.370 nan 8.360 nan 0.000 0.449 107 I N 1.744 122.226 120.570 -0.146 0.000 2.315 107 I HA -0.234 3.935 4.170 -0.002 0.000 0.251 107 I C 2.434 178.517 176.117 -0.058 0.000 1.125 107 I CA 1.953 63.201 61.300 -0.087 0.000 1.392 107 I CB -1.424 36.536 38.000 -0.066 0.000 1.065 107 I HN 0.325 nan 8.210 nan 0.000 0.424 108 T N -2.100 112.415 114.554 -0.065 0.000 3.129 108 T HA 0.322 4.671 4.350 -0.002 0.000 0.251 108 T C 1.393 176.120 174.700 0.046 0.000 1.117 108 T CA 0.489 62.597 62.100 0.013 0.000 1.034 108 T CB 0.046 68.963 68.868 0.082 0.000 0.968 108 T HN 0.510 nan 8.240 nan 0.000 0.526 109 G N 0.184 108.967 108.800 -0.029 0.000 2.131 109 G HA2 -0.022 3.937 3.960 -0.002 0.000 0.223 109 G HA3 -0.022 3.937 3.960 -0.002 0.000 0.223 109 G C 0.378 175.250 174.900 -0.047 0.000 0.990 109 G CA -0.321 44.789 45.100 0.016 0.000 0.671 109 G HN 0.960 nan 8.290 nan 0.000 0.521 110 G N -0.077 108.500 108.800 -0.372 0.000 2.525 110 G HA2 0.767 4.726 3.960 -0.002 0.000 0.287 110 G HA3 0.767 4.726 3.960 -0.002 0.000 0.287 110 G C -1.757 172.613 174.900 -0.882 0.000 1.350 110 G CA -0.531 44.004 45.100 -0.941 0.000 1.039 110 G HN 0.282 nan 8.290 nan 0.000 0.513 111 P HA 0.174 nan 4.420 nan 0.000 0.274 111 P C -0.749 176.309 177.300 -0.404 0.000 1.237 111 P CA -0.208 62.541 63.100 -0.585 0.000 0.793 111 P CB 0.944 32.352 31.700 -0.487 0.000 0.977 112 E N 1.562 121.613 120.200 -0.248 0.000 1.936 112 E HA 0.212 4.561 4.350 -0.002 0.000 0.267 112 E C -0.207 176.280 176.600 -0.189 0.000 1.076 112 E CA -0.774 55.501 56.400 -0.209 0.000 0.870 112 E CB -0.067 29.548 29.700 -0.141 0.000 1.093 112 E HN 0.122 nan 8.360 nan 0.000 0.411 113 V N 5.303 125.073 119.914 -0.241 0.000 2.508 113 V HA 0.118 4.237 4.120 -0.002 0.000 0.281 113 V C -1.480 174.521 176.094 -0.155 0.000 1.041 113 V CA -1.257 60.916 62.300 -0.212 0.000 1.016 113 V CB 0.325 31.935 31.823 -0.355 0.000 0.984 113 V HN 0.554 nan 8.190 nan 0.000 0.478 114 P HA 0.233 nan 4.420 nan 0.000 0.271 114 P C -1.034 176.131 177.300 -0.224 0.000 1.218 114 P CA -0.149 62.847 63.100 -0.174 0.000 0.780 114 P CB 0.759 32.368 31.700 -0.151 0.000 0.901 115 F N 2.697 122.360 119.950 -0.479 0.000 2.532 115 F HA 0.436 4.962 4.527 -0.002 0.000 0.321 115 F C -0.644 174.749 175.800 -0.678 0.000 1.089 115 F CA -0.622 57.120 58.000 -0.430 0.000 0.926 115 F CB 1.677 40.529 39.000 -0.246 0.000 1.168 115 F HN 0.336 nan 8.300 nan 0.000 0.459 116 H N 5.233 123.722 119.070 -0.968 0.000 2.823 116 H HA 0.369 4.924 4.556 -0.002 0.000 0.332 116 H C -2.567 172.283 175.328 -0.797 0.000 0.980 116 H CA -1.735 53.886 56.048 -0.711 0.000 1.286 116 H CB 1.371 30.662 29.762 -0.786 0.000 1.541 116 H HN 0.365 nan 8.280 nan 0.000 0.521 117 P HA 0.266 nan 4.420 nan 0.000 0.276 117 P C 0.607 177.898 177.300 -0.015 0.000 1.252 117 P CA -0.071 62.961 63.100 -0.114 0.000 0.802 117 P CB 1.713 33.559 31.700 0.243 0.000 1.035 118 G N 0.549 109.275 108.800 -0.124 0.000 2.613 118 G HA2 -0.121 3.838 3.960 -0.002 0.000 0.199 118 G HA3 -0.121 3.838 3.960 -0.002 0.000 0.199 118 G C 0.144 174.973 174.900 -0.118 0.000 0.991 118 G CA -0.584 44.495 45.100 -0.035 0.000 0.756 118 G HN 0.490 nan 8.290 nan 0.000 0.515 119 R N 1.200 121.392 120.500 -0.513 0.000 2.570 119 R HA 0.441 4.780 4.340 -0.002 0.000 0.277 119 R C -0.200 176.110 176.300 0.015 0.000 1.039 119 R CA 0.418 56.275 56.100 -0.405 0.000 1.065 119 R CB 0.567 30.567 30.300 -0.499 0.000 0.964 119 R HN 0.386 nan 8.270 nan 0.000 0.428 120 E N 1.555 121.856 120.200 0.168 0.000 2.191 120 E HA 0.110 4.459 4.350 -0.002 0.000 0.274 120 E C -0.978 175.761 176.600 0.231 0.000 0.948 120 E CA -0.849 55.650 56.400 0.165 0.000 0.802 120 E CB 1.389 31.156 29.700 0.112 0.000 1.137 120 E HN 0.370 nan 8.360 nan 0.000 0.397 121 D N 2.478 122.997 120.400 0.197 0.000 2.425 121 D HA 0.075 4.714 4.640 -0.002 0.000 0.247 121 D C -0.432 175.958 176.300 0.151 0.000 1.147 121 D CA 0.490 54.618 54.000 0.213 0.000 0.879 121 D CB 0.685 41.609 40.800 0.207 0.000 1.179 121 D HN 0.096 nan 8.370 nan 0.000 0.456 122 K N 3.261 123.753 120.400 0.154 0.000 2.185 122 K HA 0.215 4.534 4.320 -0.002 0.000 0.269 122 K C -1.391 175.236 176.600 0.046 0.000 0.987 122 K CA -1.544 54.778 56.287 0.058 0.000 0.865 122 K CB 2.132 34.641 32.500 0.016 0.000 1.090 122 K HN 0.171 nan 8.250 nan 0.000 0.450 123 P HA -0.152 nan 4.420 nan 0.000 0.215 123 P C -0.075 177.215 177.300 -0.016 0.000 1.157 123 P CA 1.291 64.428 63.100 0.061 0.000 0.863 123 P CB 0.376 32.107 31.700 0.052 0.000 0.787 124 E N 1.552 121.724 120.200 -0.046 0.000 2.146 124 E HA 0.284 4.633 4.350 -0.002 0.000 0.282 124 E C -2.184 174.350 176.600 -0.109 0.000 0.989 124 E CA -3.156 53.203 56.400 -0.068 0.000 0.799 124 E CB 0.532 30.219 29.700 -0.021 0.000 1.088 124 E HN 0.163 nan 8.360 nan 0.000 0.397 125 P HA 0.220 nan 4.420 nan 0.000 0.274 125 P C -2.478 174.814 177.300 -0.012 0.000 1.237 125 P CA -1.268 61.754 63.100 -0.131 0.000 0.793 125 P CB 0.226 31.819 31.700 -0.180 0.000 0.977 126 P HA 0.251 nan 4.420 nan 0.000 0.274 126 P C -2.365 175.001 177.300 0.110 0.000 1.246 126 P CA -1.580 61.557 63.100 0.061 0.000 0.795 126 P CB -0.779 30.961 31.700 0.066 0.000 1.006 127 P HA 0.159 nan 4.420 nan 0.000 0.274 127 P C -0.076 177.175 177.300 -0.081 0.000 1.231 127 P CA -0.071 63.029 63.100 0.001 0.000 0.790 127 P CB 0.859 32.542 31.700 -0.028 0.000 0.951 128 E N 0.252 120.248 120.200 -0.339 0.000 2.390 128 E HA 0.307 4.656 4.350 -0.002 0.000 0.261 128 E C 0.797 177.244 176.600 -0.255 0.000 1.076 128 E CA 0.307 56.335 56.400 -0.621 0.000 0.905 128 E CB -0.159 28.968 29.700 -0.955 0.000 0.984 128 E HN 0.783 nan 8.360 nan 0.000 0.427 129 G N 3.230 111.920 108.800 -0.183 0.000 2.184 129 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.206 129 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.206 129 G C 0.815 175.686 174.900 -0.049 0.000 0.995 129 G CA 0.305 45.353 45.100 -0.086 0.000 0.651 129 G HN 0.608 nan 8.290 nan 0.000 0.511 130 R N -0.476 119.981 120.500 -0.073 0.000 2.210 130 R HA 0.344 4.683 4.340 -0.002 0.000 0.203 130 R C 1.148 177.373 176.300 -0.126 0.000 1.010 130 R CA 0.042 56.092 56.100 -0.084 0.000 1.008 130 R CB 0.122 30.367 30.300 -0.090 0.000 0.923 130 R HN 0.388 nan 8.270 nan 0.000 0.469 131 L N 3.448 124.578 121.223 -0.156 0.000 2.439 131 L HA 0.190 4.529 4.340 -0.002 0.000 0.269 131 L C -1.763 175.094 176.870 -0.021 0.000 1.179 131 L CA -1.992 52.714 54.840 -0.223 0.000 0.828 131 L CB 0.176 41.998 42.059 -0.395 0.000 1.106 131 L HN -0.088 nan 8.230 nan 0.000 0.467 132 P HA -0.030 nan 4.420 nan 0.000 0.269 132 P C -1.098 176.413 177.300 0.350 0.000 1.209 132 P CA -0.184 63.089 63.100 0.288 0.000 0.776 132 P CB 0.831 32.713 31.700 0.303 0.000 0.876 133 D N 1.272 121.926 120.400 0.423 0.000 2.232 133 D HA 0.260 4.899 4.640 -0.002 0.000 0.242 133 D C 1.073 177.506 176.300 0.221 0.000 1.093 133 D CA -0.478 53.640 54.000 0.197 0.000 0.845 133 D CB 1.666 42.448 40.800 -0.031 0.000 1.124 133 D HN 0.297 nan 8.370 nan 0.000 0.467 134 A N 2.719 125.679 122.820 0.234 0.000 2.067 134 A HA -0.127 4.192 4.320 -0.002 0.000 0.219 134 A C 1.776 179.440 177.584 0.133 0.000 1.158 134 A CA 1.751 53.900 52.037 0.186 0.000 0.661 134 A CB -0.422 18.664 19.000 0.144 0.000 0.801 134 A HN 0.668 nan 8.150 nan 0.000 0.452 135 T N -2.432 112.223 114.554 0.169 0.000 3.100 135 T HA 0.200 4.549 4.350 -0.002 0.000 0.253 135 T C 0.711 175.465 174.700 0.090 0.000 1.118 135 T CA 0.102 62.290 62.100 0.147 0.000 1.058 135 T CB -0.034 68.934 68.868 0.167 0.000 0.953 135 T HN 0.403 nan 8.240 nan 0.000 0.515 136 K N 0.545 120.989 120.400 0.073 0.000 2.132 136 K HA 0.651 4.970 4.320 -0.002 0.000 0.241 136 K C 0.598 177.287 176.600 0.150 0.000 1.000 136 K CA -0.916 55.409 56.287 0.063 0.000 0.911 136 K CB 1.406 33.848 32.500 -0.098 0.000 1.093 136 K HN 0.210 nan 8.250 nan 0.000 0.460 137 G N -0.446 108.453 108.800 0.166 0.000 2.857 137 G HA2 0.086 4.045 3.960 -0.002 0.000 0.217 137 G HA3 0.086 4.045 3.960 -0.002 0.000 0.217 137 G C 0.841 175.889 174.900 0.245 0.000 1.357 137 G CA -0.294 44.919 45.100 0.188 0.000 1.033 137 G HN 0.570 nan 8.290 nan 0.000 0.571 138 S N -0.269 115.586 115.700 0.258 0.000 2.420 138 S HA -0.178 4.291 4.470 -0.002 0.000 0.237 138 S C 1.469 176.246 174.600 0.295 0.000 1.023 138 S CA 2.114 60.530 58.200 0.360 0.000 0.991 138 S CB -0.300 63.132 63.200 0.385 0.000 0.792 138 S HN 0.443 nan 8.310 nan 0.000 0.488 139 D N 0.860 121.392 120.400 0.220 0.000 2.103 139 D HA -0.033 4.606 4.640 -0.002 0.000 0.199 139 D C 1.830 178.260 176.300 0.217 0.000 0.978 139 D CA 1.451 55.562 54.000 0.185 0.000 0.829 139 D CB -0.640 40.246 40.800 0.144 0.000 0.981 139 D HN 0.621 nan 8.370 nan 0.000 0.464 140 H N 0.823 119.980 119.070 0.145 0.000 2.321 140 H HA 0.021 4.576 4.556 -0.002 0.000 0.300 140 H C 2.180 177.623 175.328 0.192 0.000 1.087 140 H CA 1.218 57.352 56.048 0.143 0.000 1.319 140 H CB -0.436 29.405 29.762 0.132 0.000 1.379 140 H HN 0.009 nan 8.280 nan 0.000 0.501 141 L N -0.113 121.242 121.223 0.220 0.000 2.043 141 L HA -0.236 4.103 4.340 -0.002 0.000 0.212 141 L C 2.663 179.692 176.870 0.266 0.000 1.075 141 L CA 1.827 56.812 54.840 0.242 0.000 0.752 141 L CB -0.447 41.715 42.059 0.171 0.000 0.891 141 L HN 0.327 nan 8.230 nan 0.000 0.432 142 R N -0.368 120.273 120.500 0.236 0.000 2.148 142 R HA -0.108 4.231 4.340 -0.002 0.000 0.223 142 R C 1.834 178.222 176.300 0.146 0.000 1.088 142 R CA 1.062 57.295 56.100 0.221 0.000 0.985 142 R CB -0.211 30.218 30.300 0.215 0.000 0.880 142 R HN 0.375 nan 8.270 nan 0.000 0.451 143 D N 0.075 120.525 120.400 0.083 0.000 2.117 143 D HA -0.102 4.537 4.640 -0.002 0.000 0.198 143 D C 1.930 178.219 176.300 -0.018 0.000 0.982 143 D CA 0.979 54.997 54.000 0.029 0.000 0.828 143 D CB -0.097 40.715 40.800 0.020 0.000 0.967 143 D HN -0.022 nan 8.370 nan 0.000 0.464 144 V N 0.387 120.246 119.914 -0.092 0.000 2.231 144 V HA -0.172 3.947 4.120 -0.002 0.000 0.240 144 V C 2.181 178.234 176.094 -0.068 0.000 1.039 144 V CA 1.292 63.498 62.300 -0.157 0.000 0.998 144 V CB -0.765 30.862 31.823 -0.326 0.000 0.639 144 V HN 0.033 nan 8.190 nan 0.000 0.451 145 F N 1.280 121.246 119.950 0.027 0.000 2.134 145 F HA -0.034 4.493 4.527 -0.002 0.000 0.299 145 F C 2.337 178.180 175.800 0.072 0.000 1.097 145 F CA 1.747 59.787 58.000 0.067 0.000 1.264 145 F CB -1.112 37.912 39.000 0.040 0.000 1.001 145 F HN 0.222 nan 8.300 nan 0.000 0.479 146 G N -0.222 108.736 108.800 0.263 0.000 2.473 146 G HA2 -0.116 3.843 3.960 -0.002 0.000 0.212 146 G HA3 -0.116 3.843 3.960 -0.002 0.000 0.212 146 G C 1.607 176.578 174.900 0.119 0.000 1.211 146 G CA 0.269 45.476 45.100 0.178 0.000 0.813 146 G HN 0.201 nan 8.290 nan 0.000 0.541 147 K N 0.596 121.048 120.400 0.086 0.000 2.062 147 K HA 0.175 4.494 4.320 -0.002 0.000 0.205 147 K C 2.819 179.430 176.600 0.019 0.000 1.051 147 K CA 0.941 57.257 56.287 0.048 0.000 0.941 147 K CB -0.082 32.440 32.500 0.036 0.000 0.719 147 K HN 0.261 nan 8.250 nan 0.000 0.440 148 A N 1.196 124.019 122.820 0.005 0.000 1.850 148 A HA -0.024 4.295 4.320 -0.002 0.000 0.212 148 A C 2.136 179.713 177.584 -0.012 0.000 1.208 148 A CA 1.011 53.022 52.037 -0.043 0.000 0.609 148 A CB -0.337 18.621 19.000 -0.070 0.000 0.860 148 A HN 0.084 nan 8.150 nan 0.000 0.448 149 M N -1.757 117.888 119.600 0.075 0.000 2.236 149 M HA 0.130 4.609 4.480 -0.002 0.000 0.266 149 M C 1.455 177.911 176.300 0.260 0.000 1.070 149 M CA 1.290 56.719 55.300 0.216 0.000 1.137 149 M CB 0.073 32.795 32.600 0.203 0.000 1.378 149 M HN 0.697 nan 8.290 nan 0.000 0.426 150 G N 1.101 110.014 108.800 0.188 0.000 2.134 150 G HA2 -0.171 3.789 3.960 -0.002 0.000 0.209 150 G HA3 -0.171 3.789 3.960 -0.002 0.000 0.209 150 G C -0.120 174.876 174.900 0.159 0.000 0.993 150 G CA -0.483 44.718 45.100 0.168 0.000 0.669 150 G HN 0.315 nan 8.290 nan 0.000 0.519 151 L N 1.417 122.752 121.223 0.186 0.000 2.379 151 L HA 0.656 4.995 4.340 -0.002 0.000 0.269 151 L C 1.454 178.408 176.870 0.140 0.000 1.084 151 L CA -0.246 54.692 54.840 0.164 0.000 0.802 151 L CB 1.460 43.645 42.059 0.211 0.000 1.175 151 L HN 0.419 nan 8.230 nan 0.000 0.448 152 S N -0.594 115.170 115.700 0.107 0.000 2.655 152 S HA 0.124 4.593 4.470 -0.002 0.000 0.265 152 S C 0.438 175.107 174.600 0.116 0.000 1.240 152 S CA -0.566 57.697 58.200 0.105 0.000 0.986 152 S CB 1.181 64.433 63.200 0.088 0.000 0.985 152 S HN 0.618 nan 8.310 nan 0.000 0.562 153 D N 0.242 120.737 120.400 0.158 0.000 2.144 153 D HA -0.100 4.539 4.640 -0.002 0.000 0.199 153 D C 1.976 178.400 176.300 0.207 0.000 0.984 153 D CA 1.471 55.635 54.000 0.273 0.000 0.834 153 D CB -0.249 40.738 40.800 0.311 0.000 0.955 153 D HN 0.733 nan 8.370 nan 0.000 0.465 154 Q N 0.384 120.276 119.800 0.153 0.000 2.050 154 Q HA -0.185 4.154 4.340 -0.002 0.000 0.202 154 Q C 1.146 177.223 176.000 0.129 0.000 0.980 154 Q CA 1.462 57.360 55.803 0.160 0.000 0.840 154 Q CB 0.111 28.934 28.738 0.142 0.000 0.898 154 Q HN 0.174 nan 8.270 nan 0.000 0.424 155 D N 0.523 120.958 120.400 0.059 0.000 2.123 155 D HA -0.175 4.464 4.640 -0.002 0.000 0.196 155 D C 1.934 178.147 176.300 -0.145 0.000 0.992 155 D CA 1.201 55.193 54.000 -0.014 0.000 0.833 155 D CB -0.244 40.559 40.800 0.006 0.000 0.954 155 D HN 0.394 nan 8.370 nan 0.000 0.455 156 I N 0.539 120.968 120.570 -0.235 0.000 2.127 156 I HA -0.252 3.918 4.170 -0.002 0.000 0.241 156 I C 2.449 178.301 176.117 -0.442 0.000 1.075 156 I CA 0.816 61.762 61.300 -0.591 0.000 1.334 156 I CB -0.363 37.258 38.000 -0.632 0.000 1.040 156 I HN -0.087 nan 8.210 nan 0.000 0.405 157 V N 1.104 120.913 119.914 -0.175 0.000 2.307 157 V HA -0.263 3.856 4.120 -0.002 0.000 0.245 157 V C 2.752 179.048 176.094 0.336 0.000 1.045 157 V CA 1.928 64.284 62.300 0.093 0.000 1.024 157 V CB -1.162 30.818 31.823 0.262 0.000 0.651 157 V HN 0.487 nan 8.190 nan 0.000 0.449 158 A N 0.077 123.089 122.820 0.320 0.000 1.883 158 A HA -0.172 4.147 4.320 -0.002 0.000 0.217 158 A C 2.233 180.011 177.584 0.322 0.000 1.186 158 A CA 1.951 54.182 52.037 0.323 0.000 0.624 158 A CB -0.638 18.431 19.000 0.115 0.000 0.822 158 A HN 0.501 nan 8.150 nan 0.000 0.444 159 L N -0.325 120.888 121.223 -0.017 0.000 2.083 159 L HA -0.160 4.179 4.340 -0.002 0.000 0.209 159 L C 2.708 179.406 176.870 -0.286 0.000 1.083 159 L CA 1.367 56.106 54.840 -0.168 0.000 0.752 159 L CB -0.454 41.390 42.059 -0.358 0.000 0.899 159 L HN 0.306 nan 8.230 nan 0.000 0.433 160 S N 0.157 115.652 115.700 -0.342 0.000 2.440 160 S HA -0.128 4.341 4.470 -0.002 0.000 0.238 160 S C 1.968 176.031 174.600 -0.894 0.000 1.010 160 S CA 1.050 58.915 58.200 -0.559 0.000 0.972 160 S CB -0.470 62.588 63.200 -0.236 0.000 0.774 160 S HN 0.639 nan 8.310 nan 0.000 0.501 161 G N 1.094 109.657 108.800 -0.395 0.000 2.535 161 G HA2 -0.005 3.954 3.960 -0.002 0.000 0.218 161 G HA3 -0.005 3.954 3.960 -0.002 0.000 0.218 161 G C 1.305 175.850 174.900 -0.590 0.000 1.122 161 G CA 0.646 45.423 45.100 -0.538 0.000 0.769 161 G HN 0.557 nan 8.290 nan 0.000 0.549 162 G N -0.156 108.371 108.800 -0.454 0.000 2.479 162 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.220 162 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.220 162 G C 1.272 175.837 174.900 -0.558 0.000 1.115 162 G CA 0.636 45.524 45.100 -0.353 0.000 0.757 162 G HN 0.667 nan 8.290 nan 0.000 0.560 163 H N -0.772 117.706 119.070 -0.987 0.000 2.563 163 H HA 0.052 4.607 4.556 -0.002 0.000 0.272 163 H C 2.472 177.337 175.328 -0.772 0.000 1.005 163 H CA 0.534 55.822 56.048 -1.267 0.000 1.171 163 H CB 0.335 28.754 29.762 -2.237 0.000 1.351 163 H HN 0.299 nan 8.280 nan 0.000 0.602 164 T N 0.755 114.985 114.554 -0.541 0.000 2.962 164 T HA -0.030 4.319 4.350 -0.002 0.000 0.270 164 T C 0.746 175.371 174.700 -0.125 0.000 1.088 164 T CA 0.405 62.321 62.100 -0.307 0.000 1.127 164 T CB -0.213 68.376 68.868 -0.465 0.000 0.883 164 T HN 0.387 nan 8.240 nan 0.000 0.493 165 I N -1.837 118.678 120.570 -0.091 0.000 2.509 165 I HA 0.774 4.943 4.170 -0.002 0.000 0.293 165 I C 0.283 176.491 176.117 0.152 0.000 1.020 165 I CA -0.701 60.637 61.300 0.062 0.000 1.088 165 I CB 1.793 39.862 38.000 0.116 0.000 1.267 165 I HN 0.229 nan 8.210 nan 0.000 0.430 166 G N 3.431 112.353 108.800 0.204 0.000 2.566 166 G HA2 0.451 4.410 3.960 -0.002 0.000 0.599 166 G HA3 0.451 4.410 3.960 -0.002 0.000 0.599 166 G C -1.090 174.014 174.900 0.341 0.000 1.292 166 G CA -0.220 45.047 45.100 0.279 0.000 0.922 166 G HN 1.816 nan 8.290 nan 0.000 0.514 167 A N -1.349 121.620 122.820 0.248 0.000 2.610 167 A HA 1.075 5.394 4.320 -0.002 0.000 0.291 167 A C 0.062 177.433 177.584 -0.355 0.000 1.086 167 A CA 0.487 52.426 52.037 -0.164 0.000 0.677 167 A CB 0.807 19.635 19.000 -0.287 0.000 1.278 167 A HN 2.681 nan 8.150 nan 0.000 0.414 168 A N 0.165 122.624 122.820 -0.601 0.000 2.304 168 A HA 0.712 5.031 4.320 -0.002 0.000 0.301 168 A C -0.673 176.632 177.584 -0.465 0.000 1.132 168 A CA -0.221 51.618 52.037 -0.330 0.000 0.819 168 A CB 0.026 18.867 19.000 -0.265 0.000 1.094 168 A HN 0.932 nan 8.150 nan 0.000 0.492 169 H N 0.915 120.001 119.070 0.027 0.000 2.589 169 H HA 0.327 4.882 4.556 -0.001 0.000 0.335 169 H C 0.766 176.107 175.328 0.021 0.000 1.019 169 H CA -0.720 55.339 56.048 0.018 0.000 1.213 169 H CB 1.598 31.378 29.762 0.030 0.000 1.472 169 H HN 0.782 nan 8.280 nan 0.000 0.508 170 K N 1.796 122.243 120.400 0.078 0.000 2.049 170 K HA -0.225 4.094 4.320 -0.002 0.000 0.219 170 K C 1.229 177.847 176.600 0.031 0.000 1.056 170 K CA 2.083 58.387 56.287 0.028 0.000 0.946 170 K CB 0.115 32.618 32.500 0.005 0.000 0.723 170 K HN 0.733 nan 8.250 nan 0.000 0.453 171 E N 0.598 120.828 120.200 0.050 0.000 2.526 171 E HA -0.121 4.228 4.350 -0.002 0.000 0.198 171 E C 1.239 177.868 176.600 0.049 0.000 1.091 171 E CA 0.727 57.148 56.400 0.035 0.000 0.880 171 E CB 0.066 29.782 29.700 0.027 0.000 0.873 171 E HN 0.345 nan 8.360 nan 0.000 0.527 172 R N 0.322 120.872 120.500 0.084 0.000 2.144 172 R HA 0.096 4.435 4.340 -0.002 0.000 0.195 172 R C 1.952 178.323 176.300 0.118 0.000 1.077 172 R CA 1.087 57.248 56.100 0.101 0.000 1.120 172 R CB 0.215 30.595 30.300 0.132 0.000 1.060 172 R HN 0.231 nan 8.270 nan 0.000 0.520 173 S N -1.404 114.382 115.700 0.143 0.000 2.578 173 S HA 0.239 4.708 4.470 -0.002 0.000 0.228 173 S C 1.211 175.805 174.600 -0.010 0.000 1.022 173 S CA 0.334 58.636 58.200 0.169 0.000 0.967 173 S CB 1.550 64.960 63.200 0.350 0.000 0.914 173 S HN 0.499 nan 8.310 nan 0.000 0.515 174 G N 0.529 109.274 108.800 -0.092 0.000 2.176 174 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.253 174 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.253 174 G C -0.168 174.456 174.900 -0.460 0.000 0.979 174 G CA 0.272 45.195 45.100 -0.295 0.000 0.641 174 G HN 0.482 nan 8.290 nan 0.000 0.530 175 F N 0.225 120.167 119.950 -0.013 0.000 2.541 175 F HA 0.861 5.387 4.527 -0.002 0.000 0.331 175 F C 0.408 176.138 175.800 -0.117 0.000 1.057 175 F CA -1.182 56.777 58.000 -0.067 0.000 0.975 175 F CB 1.768 40.721 39.000 -0.078 0.000 1.246 175 F HN -0.079 nan 8.300 nan 0.000 0.484 176 E N 0.244 120.466 120.200 0.036 0.000 2.356 176 E HA 0.577 4.926 4.350 -0.002 0.000 0.275 176 E C -0.528 175.945 176.600 -0.211 0.000 0.904 176 E CA -0.330 56.008 56.400 -0.103 0.000 0.757 176 E CB 2.297 31.957 29.700 -0.066 0.000 1.232 176 E HN 0.795 nan 8.360 nan 0.000 0.442 177 G N 3.136 111.764 108.800 -0.287 0.000 2.570 177 G HA2 -0.080 3.879 3.960 -0.002 0.000 0.686 177 G HA3 -0.080 3.879 3.960 -0.002 0.000 0.686 177 G C -3.042 171.585 174.900 -0.455 0.000 1.257 177 G CA -0.705 44.210 45.100 -0.308 0.000 0.846 177 G HN 0.346 nan 8.290 nan 0.000 0.627 178 P HA 0.320 nan 4.420 nan 0.000 0.282 178 P C 0.455 177.631 177.300 -0.208 0.000 1.259 178 P CA -0.643 62.324 63.100 -0.221 0.000 0.826 178 P CB 1.075 32.740 31.700 -0.058 0.000 1.064 179 W N 0.323 121.590 121.300 -0.055 0.000 2.640 179 W HA 0.002 4.661 4.660 -0.002 0.000 0.268 179 W C 0.946 177.459 176.519 -0.010 0.000 1.263 179 W CA 0.753 58.084 57.345 -0.023 0.000 1.344 179 W CB -0.097 29.381 29.460 0.031 0.000 1.093 179 W HN 0.334 nan 8.180 nan 0.000 0.603 180 T N -3.329 111.351 114.554 0.211 0.000 2.926 180 T HA 0.277 4.626 4.350 -0.002 0.000 0.289 180 T C 0.868 175.605 174.700 0.061 0.000 1.054 180 T CA -0.252 61.915 62.100 0.111 0.000 1.015 180 T CB 1.923 70.846 68.868 0.092 0.000 1.167 180 T HN -0.100 nan 8.240 nan 0.000 0.526 181 S N 0.175 115.899 115.700 0.040 0.000 2.603 181 S HA 0.067 4.536 4.470 -0.002 0.000 0.220 181 S C 0.481 175.099 174.600 0.030 0.000 0.967 181 S CA -0.329 57.886 58.200 0.025 0.000 0.920 181 S CB -0.801 62.409 63.200 0.017 0.000 0.773 181 S HN 0.874 nan 8.310 nan 0.000 0.529 182 N N -0.249 118.475 118.700 0.041 0.000 2.726 182 N HA 0.322 5.061 4.740 -0.002 0.000 0.253 182 N C -3.061 172.483 175.510 0.056 0.000 1.530 182 N CA -1.695 51.381 53.050 0.044 0.000 0.772 182 N CB 0.775 39.289 38.487 0.044 0.000 1.220 182 N HN -0.007 nan 8.380 nan 0.000 0.508 183 P HA -0.039 nan 4.420 nan 0.000 0.224 183 P C 0.665 178.016 177.300 0.085 0.000 1.142 183 P CA 0.905 64.056 63.100 0.085 0.000 0.778 183 P CB 0.405 32.153 31.700 0.081 0.000 0.764 184 L N -2.222 119.044 121.223 0.072 0.000 2.808 184 L HA 0.204 4.543 4.340 -0.002 0.000 0.246 184 L C 0.218 177.139 176.870 0.085 0.000 1.153 184 L CA -0.217 54.668 54.840 0.074 0.000 0.956 184 L CB 0.442 42.534 42.059 0.054 0.000 1.270 184 L HN -0.134 nan 8.230 nan 0.000 0.528 185 I N -0.001 120.623 120.570 0.089 0.000 2.362 185 I HA 0.189 4.358 4.170 -0.002 0.000 0.289 185 I C -0.524 175.681 176.117 0.147 0.000 0.994 185 I CA -0.459 60.910 61.300 0.116 0.000 1.158 185 I CB 1.508 39.564 38.000 0.094 0.000 1.315 185 I HN -0.107 nan 8.210 nan 0.000 0.451 186 F N 7.371 127.349 119.950 0.047 0.000 2.413 186 F HA 0.282 4.808 4.527 -0.002 0.000 0.359 186 F C 0.116 176.061 175.800 0.242 0.000 1.122 186 F CA 0.210 58.242 58.000 0.054 0.000 1.160 186 F CB 0.137 39.074 39.000 -0.105 0.000 1.146 186 F HN 0.625 nan 8.300 nan 0.000 0.514 187 D N 2.235 122.731 120.400 0.160 0.000 2.921 187 D HA 0.141 4.780 4.640 -0.002 0.000 0.329 187 D C -0.422 176.029 176.300 0.252 0.000 1.293 187 D CA -0.702 53.501 54.000 0.339 0.000 0.964 187 D CB 0.172 41.083 40.800 0.185 0.000 1.435 187 D HN 0.228 nan 8.370 nan 0.000 0.548 188 N N -0.609 118.205 118.700 0.190 0.000 2.313 188 N HA 0.023 4.762 4.740 -0.002 0.000 0.207 188 N C 0.259 175.805 175.510 0.059 0.000 1.141 188 N CA -0.104 52.996 53.050 0.083 0.000 0.830 188 N CB 0.050 38.595 38.487 0.097 0.000 1.008 188 N HN 0.222 nan 8.380 nan 0.000 0.481 189 S N 0.387 116.098 115.700 0.018 0.000 2.419 189 S HA -0.169 4.300 4.470 -0.002 0.000 0.235 189 S C 1.248 175.831 174.600 -0.028 0.000 1.019 189 S CA 0.573 58.777 58.200 0.007 0.000 0.982 189 S CB -0.557 62.652 63.200 0.016 0.000 0.789 189 S HN 0.586 nan 8.310 nan 0.000 0.490 190 Y N 1.949 122.080 120.300 -0.281 0.000 2.081 190 Y HA -0.248 4.301 4.550 -0.001 0.000 0.280 190 Y C 1.651 177.312 175.900 -0.398 0.000 1.163 190 Y CA 1.423 59.264 58.100 -0.432 0.000 1.135 190 Y CB -0.801 37.179 38.460 -0.800 0.000 0.970 190 Y HN 0.242 nan 8.280 nan 0.000 0.498 191 F N -0.230 119.517 119.950 -0.339 0.000 2.146 191 F HA -0.170 4.356 4.527 -0.002 0.000 0.298 191 F C 2.536 178.194 175.800 -0.237 0.000 1.096 191 F CA 1.838 59.619 58.000 -0.364 0.000 1.275 191 F CB -1.363 37.506 39.000 -0.218 0.000 1.008 191 F HN -0.080 nan 8.300 nan 0.000 0.480 192 T N -0.344 114.225 114.554 0.026 0.000 2.720 192 T HA -0.173 4.176 4.350 -0.002 0.000 0.268 192 T C 1.808 176.483 174.700 -0.042 0.000 1.037 192 T CA 1.544 63.643 62.100 -0.003 0.000 1.144 192 T CB -0.227 68.645 68.868 0.007 0.000 0.864 192 T HN 0.185 nan 8.240 nan 0.000 0.444 193 E N 0.967 121.121 120.200 -0.075 0.000 2.106 193 E HA 0.016 4.365 4.350 -0.002 0.000 0.192 193 E C 2.330 178.874 176.600 -0.092 0.000 0.984 193 E CA 0.603 56.963 56.400 -0.067 0.000 0.806 193 E CB -0.412 29.264 29.700 -0.041 0.000 0.750 193 E HN 0.470 nan 8.360 nan 0.000 0.458 194 L N 0.312 121.432 121.223 -0.172 0.000 2.027 194 L HA -0.127 4.213 4.340 -0.002 0.000 0.206 194 L C 2.444 179.268 176.870 -0.077 0.000 1.074 194 L CA 0.834 55.580 54.840 -0.157 0.000 0.745 194 L CB -0.370 41.532 42.059 -0.262 0.000 0.898 194 L HN 0.100 nan 8.230 nan 0.000 0.433 195 L N -0.461 120.727 121.223 -0.059 0.000 2.551 195 L HA -0.088 4.251 4.340 -0.002 0.000 0.228 195 L C 1.834 178.689 176.870 -0.025 0.000 1.153 195 L CA 1.031 55.852 54.840 -0.031 0.000 0.851 195 L CB -0.656 41.392 42.059 -0.020 0.000 0.959 195 L HN 0.421 nan 8.230 nan 0.000 0.451 196 T N -3.289 111.248 114.554 -0.028 0.000 3.134 196 T HA 0.481 4.830 4.350 -0.002 0.000 0.260 196 T C 0.902 175.590 174.700 -0.019 0.000 1.027 196 T CA 0.120 62.208 62.100 -0.020 0.000 0.913 196 T CB 0.465 69.323 68.868 -0.018 0.000 1.046 196 T HN 0.395 nan 8.240 nan 0.000 0.553 197 G N 1.646 110.432 108.800 -0.022 0.000 2.828 197 G HA2 -0.155 3.804 3.960 -0.002 0.000 0.463 197 G HA3 -0.155 3.804 3.960 -0.002 0.000 0.463 197 G C -0.817 174.072 174.900 -0.019 0.000 1.394 197 G CA -0.947 44.143 45.100 -0.017 0.000 0.862 197 G HN 0.558 nan 8.290 nan 0.000 0.540 198 E N 0.653 120.844 120.200 -0.014 0.000 2.373 198 E HA 0.433 4.782 4.350 -0.002 0.000 0.267 198 E C 0.434 177.024 176.600 -0.016 0.000 1.032 198 E CA 0.367 56.758 56.400 -0.016 0.000 0.889 198 E CB 0.637 30.329 29.700 -0.012 0.000 0.984 198 E HN 0.657 nan 8.360 nan 0.000 0.425 199 K N 1.965 122.352 120.400 -0.021 0.000 2.513 199 K HA 0.291 4.610 4.320 -0.002 0.000 0.251 199 K C -1.158 175.427 176.600 -0.026 0.000 0.939 199 K CA -0.876 55.400 56.287 -0.020 0.000 0.793 199 K CB 1.571 34.060 32.500 -0.017 0.000 1.241 199 K HN 0.230 nan 8.250 nan 0.000 0.431 200 D N 1.889 122.276 120.400 -0.023 0.000 2.583 200 D HA 0.021 4.660 4.640 -0.002 0.000 0.232 200 D C 1.085 177.366 176.300 -0.032 0.000 1.128 200 D CA 2.656 56.640 54.000 -0.026 0.000 0.859 200 D CB 0.977 41.765 40.800 -0.020 0.000 1.169 200 D HN 0.954 nan 8.370 nan 0.000 0.481 201 G N 1.972 110.746 108.800 -0.044 0.000 2.349 201 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.213 201 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.213 201 G C 0.378 175.233 174.900 -0.075 0.000 1.044 201 G CA -0.262 44.807 45.100 -0.051 0.000 0.633 201 G HN 0.460 nan 8.290 nan 0.000 0.506 202 L N 0.571 121.750 121.223 -0.073 0.000 2.400 202 L HA 0.867 5.206 4.340 -0.002 0.000 0.264 202 L C 0.113 176.889 176.870 -0.156 0.000 1.061 202 L CA -1.151 53.629 54.840 -0.100 0.000 0.799 202 L CB 1.471 43.502 42.059 -0.047 0.000 1.240 202 L HN 0.283 nan 8.230 nan 0.000 0.461 203 L N 0.790 121.853 121.223 -0.266 0.000 2.362 203 L HA 0.415 4.754 4.340 -0.002 0.000 0.271 203 L C -1.024 175.694 176.870 -0.253 0.000 1.002 203 L CA 0.124 54.742 54.840 -0.369 0.000 0.818 203 L CB 1.785 43.421 42.059 -0.706 0.000 1.298 203 L HN 0.519 nan 8.230 nan 0.000 0.420 204 Q N 5.413 125.136 119.800 -0.127 0.000 2.695 204 Q HA 0.427 4.766 4.340 -0.002 0.000 0.246 204 Q C -1.240 174.741 176.000 -0.032 0.000 0.961 204 Q CA -0.451 55.367 55.803 0.025 0.000 0.708 204 Q CB 1.578 30.325 28.738 0.015 0.000 1.282 204 Q HN 0.658 nan 8.270 nan 0.000 0.482 205 L N 2.446 123.660 121.223 -0.015 0.000 2.483 205 L HA 0.038 4.377 4.340 -0.002 0.000 0.275 205 L C -1.345 175.490 176.870 -0.058 0.000 1.220 205 L CA -1.200 53.525 54.840 -0.191 0.000 0.833 205 L CB 0.126 42.077 42.059 -0.180 0.000 1.102 205 L HN 0.299 nan 8.230 nan 0.000 0.490 206 P HA -0.192 nan 4.420 nan 0.000 0.216 206 P C 1.492 178.831 177.300 0.065 0.000 1.150 206 P CA 1.529 64.641 63.100 0.021 0.000 0.843 206 P CB 0.142 31.870 31.700 0.047 0.000 0.787 207 S N -1.582 114.166 115.700 0.080 0.000 2.423 207 S HA -0.141 4.328 4.470 -0.002 0.000 0.231 207 S C 1.579 176.256 174.600 0.127 0.000 1.014 207 S CA 1.216 59.495 58.200 0.131 0.000 0.965 207 S CB -0.997 62.310 63.200 0.178 0.000 0.785 207 S HN 0.134 nan 8.310 nan 0.000 0.495 208 D N 1.938 122.421 120.400 0.139 0.000 2.137 208 D HA 0.029 4.668 4.640 -0.002 0.000 0.202 208 D C 1.914 178.262 176.300 0.079 0.000 0.970 208 D CA 0.935 55.027 54.000 0.154 0.000 0.837 208 D CB -0.203 40.730 40.800 0.221 0.000 0.981 208 D HN 0.444 nan 8.370 nan 0.000 0.475 209 K N 0.978 121.419 120.400 0.068 0.000 2.147 209 K HA -0.045 4.274 4.320 -0.002 0.000 0.205 209 K C 2.112 178.759 176.600 0.079 0.000 1.049 209 K CA 0.905 57.224 56.287 0.053 0.000 0.936 209 K CB -0.056 32.470 32.500 0.044 0.000 0.722 209 K HN -0.003 nan 8.250 nan 0.000 0.446 210 A N 1.520 124.402 122.820 0.104 0.000 2.032 210 A HA -0.159 4.160 4.320 -0.002 0.000 0.221 210 A C 2.033 179.743 177.584 0.211 0.000 1.165 210 A CA 1.305 53.430 52.037 0.147 0.000 0.645 210 A CB -0.635 18.465 19.000 0.166 0.000 0.807 210 A HN 0.194 nan 8.150 nan 0.000 0.453 211 L N -0.995 120.333 121.223 0.176 0.000 2.201 211 L HA -0.093 4.246 4.340 -0.002 0.000 0.212 211 L C 2.207 179.202 176.870 0.210 0.000 1.105 211 L CA 0.600 55.585 54.840 0.242 0.000 0.775 211 L CB -0.463 41.663 42.059 0.111 0.000 0.913 211 L HN 0.351 nan 8.230 nan 0.000 0.440 212 L N -0.462 120.833 121.223 0.119 0.000 2.313 212 L HA -0.057 4.282 4.340 -0.002 0.000 0.214 212 L C 1.740 178.648 176.870 0.063 0.000 1.119 212 L CA 1.135 56.019 54.840 0.073 0.000 0.809 212 L CB -0.490 41.592 42.059 0.038 0.000 0.933 212 L HN 0.372 nan 8.230 nan 0.000 0.449 213 T N -4.924 109.677 114.554 0.079 0.000 3.215 213 T HA 0.181 4.530 4.350 -0.002 0.000 0.271 213 T C -0.241 174.479 174.700 0.033 0.000 1.012 213 T CA -0.495 61.635 62.100 0.050 0.000 0.899 213 T CB -0.058 68.839 68.868 0.048 0.000 1.089 213 T HN 0.038 nan 8.240 nan 0.000 0.552 214 D N 0.774 121.191 120.400 0.028 0.000 2.375 214 D HA 0.401 5.040 4.640 -0.002 0.000 0.247 214 D C 1.304 177.535 176.300 -0.115 0.000 1.061 214 D CA -0.491 53.459 54.000 -0.085 0.000 0.834 214 D CB 1.901 42.560 40.800 -0.234 0.000 1.247 214 D HN 0.034 nan 8.370 nan 0.000 0.489 215 S N 1.605 117.230 115.700 -0.126 0.000 2.493 215 S HA -0.124 4.345 4.470 -0.002 0.000 0.243 215 S C 1.408 175.930 174.600 -0.131 0.000 0.991 215 S CA 0.644 58.782 58.200 -0.103 0.000 0.957 215 S CB -0.127 63.022 63.200 -0.085 0.000 0.756 215 S HN 0.363 nan 8.310 nan 0.000 0.521 216 V N -0.111 119.662 119.914 -0.235 0.000 2.627 216 V HA 0.151 4.270 4.120 -0.002 0.000 0.239 216 V C 1.976 178.012 176.094 -0.096 0.000 1.077 216 V CA 0.745 62.908 62.300 -0.228 0.000 1.103 216 V CB -0.772 30.828 31.823 -0.372 0.000 0.802 216 V HN 0.396 nan 8.190 nan 0.000 0.482 217 F N 1.094 121.036 119.950 -0.014 0.000 2.234 217 F HA -0.030 4.496 4.527 -0.001 0.000 0.299 217 F C 2.492 178.274 175.800 -0.030 0.000 1.087 217 F CA 1.160 59.155 58.000 -0.009 0.000 1.340 217 F CB -0.960 38.052 39.000 0.020 0.000 1.031 217 F HN 0.091 nan 8.300 nan 0.000 0.500 218 R N 1.024 121.594 120.500 0.117 0.000 2.083 218 R HA -0.119 4.220 4.340 -0.002 0.000 0.237 218 R C -0.860 175.427 176.300 -0.022 0.000 1.137 218 R CA 1.669 57.796 56.100 0.044 0.000 0.951 218 R CB -1.892 28.417 30.300 0.015 0.000 0.851 218 R HN 0.115 nan 8.270 nan 0.000 0.434 219 P HA -0.076 nan 4.420 nan 0.000 0.218 219 P C 1.023 178.209 177.300 -0.190 0.000 1.149 219 P CA 1.145 64.185 63.100 -0.099 0.000 0.817 219 P CB -0.005 31.643 31.700 -0.086 0.000 0.785 220 L N -1.400 119.697 121.223 -0.210 0.000 2.056 220 L HA -0.130 4.209 4.340 -0.002 0.000 0.207 220 L C 2.307 178.821 176.870 -0.593 0.000 1.078 220 L CA 1.170 55.713 54.840 -0.494 0.000 0.749 220 L CB -1.004 40.876 42.059 -0.299 0.000 0.901 220 L HN -0.148 nan 8.230 nan 0.000 0.433 221 V N -0.105 119.681 119.914 -0.213 0.000 2.332 221 V HA -0.297 3.822 4.120 -0.002 0.000 0.248 221 V C 2.331 178.313 176.094 -0.187 0.000 1.055 221 V CA 1.905 64.149 62.300 -0.095 0.000 1.038 221 V CB -0.482 31.389 31.823 0.079 0.000 0.651 221 V HN 0.478 nan 8.190 nan 0.000 0.450 222 E N -0.275 119.825 120.200 -0.167 0.000 2.107 222 E HA -0.205 4.144 4.350 -0.002 0.000 0.191 222 E C 2.288 178.781 176.600 -0.178 0.000 0.982 222 E CA 0.948 57.268 56.400 -0.134 0.000 0.809 222 E CB -0.110 29.533 29.700 -0.094 0.000 0.756 222 E HN 0.528 nan 8.360 nan 0.000 0.459 223 K N 0.398 120.629 120.400 -0.282 0.000 2.025 223 K HA -0.161 4.158 4.320 -0.002 0.000 0.207 223 K C 1.841 178.321 176.600 -0.200 0.000 1.049 223 K CA 1.207 57.335 56.287 -0.265 0.000 0.933 223 K CB -0.042 32.235 32.500 -0.371 0.000 0.714 223 K HN 0.078 nan 8.250 nan 0.000 0.438 224 Y N 0.420 120.520 120.300 -0.334 0.000 2.242 224 Y HA -0.023 4.526 4.550 -0.001 0.000 0.291 224 Y C 2.366 178.037 175.900 -0.380 0.000 1.137 224 Y CA 0.626 58.430 58.100 -0.493 0.000 1.181 224 Y CB -0.946 36.743 38.460 -1.284 0.000 0.989 224 Y HN 0.177 nan 8.280 nan 0.000 0.527 225 A N -0.282 122.440 122.820 -0.165 0.000 2.015 225 A HA 0.022 4.341 4.320 -0.002 0.000 0.219 225 A C 2.414 179.984 177.584 -0.023 0.000 1.163 225 A CA 1.589 53.607 52.037 -0.031 0.000 0.646 225 A CB -0.838 18.159 19.000 -0.005 0.000 0.806 225 A HN 0.361 nan 8.150 nan 0.000 0.448 226 A N -1.043 121.753 122.820 -0.040 0.000 1.887 226 A HA 0.173 4.492 4.320 -0.002 0.000 0.212 226 A C 0.723 178.301 177.584 -0.010 0.000 1.198 226 A CA 1.175 53.197 52.037 -0.025 0.000 0.628 226 A CB 0.004 18.982 19.000 -0.036 0.000 0.847 226 A HN 0.349 nan 8.150 nan 0.000 0.449 227 D N -1.066 119.339 120.400 0.008 0.000 2.462 227 D HA 0.283 4.922 4.640 -0.002 0.000 0.245 227 D C 0.611 176.940 176.300 0.048 0.000 1.122 227 D CA -0.359 53.653 54.000 0.020 0.000 0.864 227 D CB 1.210 42.027 40.800 0.028 0.000 1.098 227 D HN 0.366 nan 8.370 nan 0.000 0.541 228 E N 2.360 122.550 120.200 -0.017 0.000 2.110 228 E HA -0.205 4.144 4.350 -0.002 0.000 0.193 228 E C 0.426 176.915 176.600 -0.185 0.000 0.988 228 E CA 1.129 57.477 56.400 -0.086 0.000 0.804 228 E CB 0.351 29.905 29.700 -0.244 0.000 0.745 228 E HN 0.419 nan 8.360 nan 0.000 0.458 229 D N -0.000 120.321 120.400 -0.131 0.000 2.144 229 D HA -0.141 4.498 4.640 -0.002 0.000 0.199 229 D C 1.991 178.328 176.300 0.062 0.000 0.984 229 D CA 0.948 54.909 54.000 -0.065 0.000 0.834 229 D CB -0.114 40.674 40.800 -0.020 0.000 0.955 229 D HN 0.124 nan 8.370 nan 0.000 0.465 230 V N 0.911 120.890 119.914 0.108 0.000 2.358 230 V HA -0.202 3.917 4.120 -0.002 0.000 0.246 230 V C 2.116 178.351 176.094 0.236 0.000 1.047 230 V CA 1.072 63.482 62.300 0.183 0.000 1.035 230 V CB -0.574 31.376 31.823 0.212 0.000 0.658 230 V HN 0.081 nan 8.190 nan 0.000 0.452 231 F N 0.857 120.843 119.950 0.060 0.000 2.095 231 F HA -0.208 4.318 4.527 -0.002 0.000 0.298 231 F C 2.106 178.005 175.800 0.164 0.000 1.104 231 F CA 1.508 59.401 58.000 -0.178 0.000 1.232 231 F CB -0.708 38.225 39.000 -0.111 0.000 0.987 231 F HN 0.142 nan 8.300 nan 0.000 0.475 232 F N 0.778 120.587 119.950 -0.236 0.000 2.134 232 F HA -0.073 4.453 4.527 -0.001 0.000 0.299 232 F C 2.681 178.397 175.800 -0.140 0.000 1.097 232 F CA 0.920 58.764 58.000 -0.260 0.000 1.264 232 F CB -1.740 37.203 39.000 -0.095 0.000 1.001 232 F HN 0.116 nan 8.300 nan 0.000 0.479 233 A N -0.226 122.675 122.820 0.134 0.000 1.898 233 A HA -0.155 4.164 4.320 -0.002 0.000 0.216 233 A C 1.953 179.562 177.584 0.042 0.000 1.181 233 A CA 1.897 53.981 52.037 0.078 0.000 0.620 233 A CB -0.731 18.322 19.000 0.088 0.000 0.819 233 A HN 0.246 nan 8.150 nan 0.000 0.442 234 D N -2.025 118.401 120.400 0.043 0.000 2.183 234 D HA -0.075 4.564 4.640 -0.002 0.000 0.203 234 D C 1.613 177.882 176.300 -0.051 0.000 0.969 234 D CA 1.065 55.086 54.000 0.035 0.000 0.842 234 D CB -0.353 40.522 40.800 0.125 0.000 0.957 234 D HN 0.587 nan 8.370 nan 0.000 0.484 235 Y N 1.537 121.704 120.300 -0.222 0.000 2.163 235 Y HA -0.138 4.411 4.550 -0.002 0.000 0.288 235 Y C 2.262 178.081 175.900 -0.135 0.000 1.136 235 Y CA 1.701 59.660 58.100 -0.235 0.000 1.147 235 Y CB -0.302 37.846 38.460 -0.520 0.000 0.987 235 Y HN -0.051 nan 8.280 nan 0.000 0.509 236 A N 0.061 122.836 122.820 -0.075 0.000 1.940 236 A HA -0.266 4.053 4.320 -0.002 0.000 0.219 236 A C 2.215 179.737 177.584 -0.104 0.000 1.176 236 A CA 2.014 53.991 52.037 -0.101 0.000 0.631 236 A CB -0.890 18.067 19.000 -0.073 0.000 0.814 236 A HN 0.666 nan 8.150 nan 0.000 0.446 237 E N -0.347 119.808 120.200 -0.075 0.000 2.047 237 E HA -0.078 4.271 4.350 -0.002 0.000 0.191 237 E C 2.158 178.727 176.600 -0.051 0.000 0.987 237 E CA 0.948 57.327 56.400 -0.035 0.000 0.799 237 E CB -0.236 29.461 29.700 -0.004 0.000 0.752 237 E HN 0.538 nan 8.360 nan 0.000 0.449 238 A N 0.914 123.663 122.820 -0.120 0.000 1.873 238 A HA -0.205 4.114 4.320 -0.002 0.000 0.215 238 A C 2.167 179.663 177.584 -0.147 0.000 1.186 238 A CA 1.577 53.534 52.037 -0.133 0.000 0.616 238 A CB -0.867 18.018 19.000 -0.192 0.000 0.823 238 A HN 0.435 nan 8.150 nan 0.000 0.442 239 H N -0.105 118.717 119.070 -0.413 0.000 2.421 239 H HA -0.027 4.528 4.556 -0.002 0.000 0.298 239 H C 1.897 177.153 175.328 -0.120 0.000 1.087 239 H CA 1.534 57.386 56.048 -0.327 0.000 1.330 239 H CB -0.270 29.211 29.762 -0.469 0.000 1.388 239 H HN 0.407 nan 8.280 nan 0.000 0.526 240 L N 0.557 121.837 121.223 0.095 0.000 1.994 240 L HA -0.205 4.134 4.340 -0.002 0.000 0.208 240 L C 2.443 179.377 176.870 0.106 0.000 1.071 240 L CA 1.646 56.551 54.840 0.108 0.000 0.745 240 L CB -0.207 41.891 42.059 0.066 0.000 0.892 240 L HN 0.239 nan 8.230 nan 0.000 0.431 241 K N -0.421 120.016 120.400 0.063 0.000 2.032 241 K HA -0.255 4.064 4.320 -0.002 0.000 0.209 241 K C 1.927 178.560 176.600 0.054 0.000 1.048 241 K CA 1.572 57.893 56.287 0.058 0.000 0.927 241 K CB -0.400 32.128 32.500 0.046 0.000 0.712 241 K HN 0.159 nan 8.250 nan 0.000 0.441 242 L N 1.609 122.857 121.223 0.042 0.000 1.989 242 L HA -0.227 4.112 4.340 -0.002 0.000 0.211 242 L C 2.273 179.163 176.870 0.033 0.000 1.071 242 L CA 2.234 57.102 54.840 0.047 0.000 0.749 242 L CB -0.763 41.296 42.059 0.001 0.000 0.890 242 L HN 0.251 nan 8.230 nan 0.000 0.431 243 S N -1.358 114.376 115.700 0.056 0.000 2.469 243 S HA -0.158 4.311 4.470 -0.002 0.000 0.238 243 S C 1.308 175.934 174.600 0.044 0.000 0.998 243 S CA 1.339 59.585 58.200 0.077 0.000 0.957 243 S CB -0.642 62.678 63.200 0.199 0.000 0.764 243 S HN 0.735 nan 8.310 nan 0.000 0.514 244 E N 0.368 120.615 120.200 0.078 0.000 2.624 244 E HA 0.273 4.622 4.350 -0.002 0.000 0.210 244 E C -1.015 175.594 176.600 0.014 0.000 0.997 244 E CA -0.485 56.007 56.400 0.154 0.000 0.999 244 E CB 0.206 30.074 29.700 0.281 0.000 1.040 244 E HN 0.257 nan 8.360 nan 0.000 0.469 245 L N 1.569 122.714 121.223 -0.131 0.000 2.698 245 L HA 0.027 4.367 4.340 -0.002 0.000 0.272 245 L C 1.325 177.760 176.870 -0.725 0.000 1.154 245 L CA 1.455 56.056 54.840 -0.397 0.000 0.964 245 L CB -0.428 41.461 42.059 -0.284 0.000 1.272 245 L HN 0.431 nan 8.230 nan 0.000 0.483 246 G N 2.957 111.338 108.800 -0.699 0.000 2.175 246 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.244 246 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.244 246 G C -0.027 175.009 174.900 0.227 0.000 0.982 246 G CA 0.002 44.873 45.100 -0.381 0.000 0.641 246 G HN 0.470 nan 8.290 nan 0.000 0.527 247 F N 1.009 120.972 119.950 0.021 0.000 2.458 247 F HA 0.688 5.214 4.527 -0.001 0.000 0.330 247 F C 0.711 176.511 175.800 0.001 0.000 1.082 247 F CA -0.841 57.223 58.000 0.106 0.000 0.995 247 F CB 1.696 40.743 39.000 0.078 0.000 1.170 247 F HN 1.526 nan 8.300 nan 0.000 0.478 248 A N 3.952 126.332 122.820 -0.732 0.000 2.667 248 A HA -0.134 4.185 4.320 -0.002 0.000 0.298 248 A C 0.924 178.227 177.584 -0.468 0.000 1.483 248 A CA 1.541 53.092 52.037 -0.810 0.000 0.738 248 A CB -2.472 15.768 19.000 -1.266 0.000 1.067 248 A HN 1.268 nan 8.150 nan 0.000 0.451 249 E N -3.250 116.801 120.200 -0.249 0.000 4.308 249 E HA -0.254 4.095 4.350 -0.002 0.000 0.178 249 E C 0.865 177.395 176.600 -0.117 0.000 1.202 249 E CA 2.997 59.300 56.400 -0.162 0.000 2.440 249 E CB -1.808 27.777 29.700 -0.192 0.000 1.767 249 E HN 2.434 nan 8.360 nan 0.000 0.455 250 A N 0.000 122.721 122.820 -0.165 0.000 2.254 250 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 250 A CA 0.000 51.977 52.037 -0.100 0.000 0.836 250 A CB 0.000 18.924 19.000 -0.126 0.000 0.831 250 A HN 0.000 nan 8.150 nan 0.000 0.486