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 3q09_1_M DATA FIRST_RESID 8 DATA SEQUENCE KIERGTILTQ PGVFGVFTMF KLRPDWNKVP VAERKGAAEE VKKLIEKHKD DATA SEQUENCE NVLVDLYLTR GLETNSDFFF RINAYDLAKA QTFMREFRST TVGKNADVFE DATA SEQUENCE TLVGVTKPLN YISKDKSPGL NAGLSSATYS GPAPRYVIVI PVKKNAEWWN DATA SEQUENCE MSPEERLKEM EVHTTPTLAY LVNVKRKLYH STGLDDTDFI TYFETDDLTA DATA SEQUENCE FNNLMLSLAQ VKENKFHVRW GSPTTLGTIH SPEDVIKALA D 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.665 176.600 0.108 0.000 0.988 8 K CA 0.000 56.321 56.287 0.057 0.000 0.838 8 K CB 0.000 32.522 32.500 0.037 0.000 1.064 9 I N 3.177 123.810 120.570 0.106 0.000 2.468 9 I HA 0.257 4.427 4.170 -0.000 0.000 0.284 9 I C -0.926 175.234 176.117 0.073 0.000 1.038 9 I CA -0.538 60.843 61.300 0.135 0.000 1.083 9 I CB 1.980 40.035 38.000 0.092 0.000 1.223 9 I HN 0.479 nan 8.210 nan 0.000 0.443 10 E N 5.379 125.626 120.200 0.079 0.000 2.158 10 E HA 0.331 4.681 4.350 -0.000 0.000 0.271 10 E C 0.572 177.188 176.600 0.027 0.000 0.911 10 E CA -0.629 55.796 56.400 0.042 0.000 0.767 10 E CB 2.609 32.333 29.700 0.041 0.000 1.120 10 E HN 0.469 nan 8.360 nan 0.000 0.405 11 R N 2.758 123.259 120.500 0.002 0.000 2.119 11 R HA -0.198 4.142 4.340 -0.000 0.000 0.246 11 R C 1.920 178.216 176.300 -0.007 0.000 1.146 11 R CA 2.169 58.259 56.100 -0.016 0.000 0.962 11 R CB -0.398 29.889 30.300 -0.023 0.000 0.863 11 R HN 0.741 nan 8.270 nan 0.000 0.442 12 G N -1.193 107.611 108.800 0.006 0.000 2.422 12 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.218 12 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.218 12 G C 1.260 176.172 174.900 0.020 0.000 1.146 12 G CA 1.278 46.385 45.100 0.012 0.000 0.769 12 G HN 0.380 nan 8.290 nan 0.000 0.547 13 T N 0.649 115.224 114.554 0.036 0.000 2.809 13 T HA 0.036 4.386 4.350 -0.000 0.000 0.260 13 T C 2.265 177.003 174.700 0.064 0.000 1.039 13 T CA 0.718 62.854 62.100 0.060 0.000 1.141 13 T CB -0.061 68.861 68.868 0.089 0.000 0.869 13 T HN 0.215 nan 8.240 nan 0.000 0.437 14 I N 0.668 121.262 120.570 0.041 0.000 2.676 14 I HA 0.052 4.222 4.170 -0.000 0.000 0.259 14 I C 1.099 177.178 176.117 -0.064 0.000 1.194 14 I CA 1.029 62.308 61.300 -0.036 0.000 1.473 14 I CB 0.065 37.971 38.000 -0.157 0.000 1.096 14 I HN 0.188 nan 8.210 nan 0.000 0.443 15 L N -0.293 120.905 121.223 -0.041 0.000 2.629 15 L HA 0.086 4.426 4.340 -0.000 0.000 0.230 15 L C 1.420 178.264 176.870 -0.044 0.000 1.151 15 L CA 0.143 54.952 54.840 -0.051 0.000 0.924 15 L CB -0.140 41.892 42.059 -0.045 0.000 1.137 15 L HN 0.100 nan 8.230 nan 0.000 0.457 16 T N -2.191 112.351 114.554 -0.020 0.000 2.966 16 T HA 0.129 4.479 4.350 -0.000 0.000 0.254 16 T C 0.701 175.404 174.700 0.006 0.000 0.961 16 T CA -0.001 62.097 62.100 -0.004 0.000 0.915 16 T CB 0.687 69.564 68.868 0.014 0.000 1.186 16 T HN 0.161 nan 8.240 nan 0.000 0.505 17 Q N 2.078 121.891 119.800 0.022 0.000 2.227 17 Q HA 0.358 4.698 4.340 -0.000 0.000 0.245 17 Q C -2.532 173.481 176.000 0.022 0.000 0.926 17 Q CA -2.339 53.490 55.803 0.044 0.000 0.895 17 Q CB 1.364 30.171 28.738 0.115 0.000 1.230 17 Q HN 0.186 nan 8.270 nan 0.000 0.450 18 P HA 0.019 nan 4.420 nan 0.000 0.272 18 P C 0.051 177.356 177.300 0.007 0.000 1.223 18 P CA 0.393 63.495 63.100 0.004 0.000 0.784 18 P CB 0.587 32.289 31.700 0.003 0.000 0.923 19 G N 0.217 108.984 108.800 -0.054 0.000 2.147 19 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.244 19 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.244 19 G C -0.203 174.604 174.900 -0.154 0.000 1.005 19 G CA -0.164 44.866 45.100 -0.116 0.000 0.713 19 G HN 0.526 nan 8.290 nan 0.000 0.515 20 V N 0.772 120.598 119.914 -0.146 0.000 2.398 20 V HA 0.657 4.777 4.120 -0.000 0.000 0.286 20 V C 0.362 176.384 176.094 -0.120 0.000 1.026 20 V CA -0.842 61.385 62.300 -0.123 0.000 0.868 20 V CB 1.138 32.897 31.823 -0.106 0.000 0.982 20 V HN 0.224 nan 8.190 nan 0.000 0.443 21 F N 2.601 122.583 119.950 0.053 0.000 2.412 21 F HA 0.612 5.139 4.527 -0.000 0.000 0.348 21 F C 1.035 176.835 175.800 0.000 0.000 1.102 21 F CA -0.019 58.021 58.000 0.066 0.000 1.196 21 F CB 1.154 40.171 39.000 0.029 0.000 1.144 21 F HN 0.531 nan 8.300 nan 0.000 0.541 22 G N 1.956 110.810 108.800 0.089 0.000 2.416 22 G HA2 0.573 4.533 3.960 -0.000 0.000 0.324 22 G HA3 0.573 4.533 3.960 -0.000 0.000 0.324 22 G C -1.725 173.082 174.900 -0.156 0.000 1.194 22 G CA -0.608 44.301 45.100 -0.319 0.000 0.922 22 G HN 0.482 nan 8.290 nan 0.000 0.467 23 V N 2.833 122.615 119.914 -0.220 0.000 2.376 23 V HA 0.441 4.561 4.120 -0.000 0.000 0.287 23 V C -0.861 175.141 176.094 -0.154 0.000 1.015 23 V CA -0.647 61.609 62.300 -0.072 0.000 0.834 23 V CB 0.705 32.515 31.823 -0.022 0.000 1.001 23 V HN 0.605 nan 8.190 nan 0.000 0.428 24 F N 2.427 122.377 119.950 0.000 0.000 2.421 24 F HA 0.736 5.263 4.527 -0.000 0.000 0.337 24 F C 0.597 176.455 175.800 0.098 0.000 1.105 24 F CA -0.345 57.714 58.000 0.098 0.000 1.049 24 F CB 2.279 41.292 39.000 0.023 0.000 1.139 24 F HN 0.383 nan 8.300 nan 0.000 0.479 25 T N 3.185 117.955 114.554 0.361 0.000 3.237 25 T HA 0.434 4.784 4.350 -0.000 0.000 0.319 25 T C -0.742 174.092 174.700 0.224 0.000 1.037 25 T CA -0.727 61.481 62.100 0.180 0.000 1.048 25 T CB 1.231 70.187 68.868 0.146 0.000 1.081 25 T HN 0.217 nan 8.240 nan 0.000 0.455 26 M N 3.307 122.917 119.600 0.015 0.000 2.205 26 M HA 0.648 5.128 4.480 -0.000 0.000 0.344 26 M C -1.090 175.103 176.300 -0.177 0.000 1.085 26 M CA -0.655 54.669 55.300 0.040 0.000 1.001 26 M CB 0.462 33.062 32.600 0.001 0.000 1.626 26 M HN 0.519 nan 8.290 nan 0.000 0.442 27 F N 1.755 121.555 119.950 -0.249 0.000 2.492 27 F HA 0.625 5.152 4.527 -0.000 0.000 0.327 27 F C 0.179 175.774 175.800 -0.341 0.000 1.079 27 F CA -0.692 57.106 58.000 -0.336 0.000 0.967 27 F CB 1.620 40.146 39.000 -0.790 0.000 1.169 27 F HN 0.336 nan 8.300 nan 0.000 0.472 28 K N 4.280 124.743 120.400 0.104 0.000 2.579 28 K HA 0.444 4.764 4.320 -0.000 0.000 0.250 28 K C -1.273 175.383 176.600 0.093 0.000 0.952 28 K CA -0.525 55.760 56.287 -0.004 0.000 0.857 28 K CB 1.013 33.362 32.500 -0.251 0.000 1.123 28 K HN 0.653 nan 8.250 nan 0.000 0.433 29 L N 4.768 126.021 121.223 0.050 0.000 2.540 29 L HA 0.113 4.453 4.340 -0.000 0.000 0.276 29 L C 0.930 177.859 176.870 0.099 0.000 1.212 29 L CA 0.196 55.051 54.840 0.025 0.000 0.893 29 L CB 0.129 42.117 42.059 -0.118 0.000 1.138 29 L HN 0.495 nan 8.230 nan 0.000 0.491 30 R N 4.162 124.747 120.500 0.141 0.000 2.694 30 R HA 0.077 4.416 4.340 -0.000 0.000 0.268 30 R C -1.396 175.024 176.300 0.199 0.000 1.061 30 R CA -1.452 54.746 56.100 0.165 0.000 1.133 30 R CB 0.224 30.620 30.300 0.161 0.000 1.020 30 R HN 0.385 nan 8.270 nan 0.000 0.475 31 P HA -0.186 nan 4.420 nan 0.000 0.217 31 P C 0.263 177.663 177.300 0.167 0.000 1.148 31 P CA 1.331 64.523 63.100 0.154 0.000 0.828 31 P CB 0.056 31.819 31.700 0.106 0.000 0.783 32 D N -1.876 118.620 120.400 0.161 0.000 2.332 32 D HA -0.135 4.505 4.640 -0.000 0.000 0.244 32 D C 1.349 177.766 176.300 0.194 0.000 1.136 32 D CA -0.107 53.976 54.000 0.138 0.000 0.884 32 D CB -1.074 39.784 40.800 0.097 0.000 0.906 32 D HN 0.416 nan 8.370 nan 0.000 0.520 33 W N 1.689 123.017 121.300 0.046 0.000 2.658 33 W HA 0.026 4.686 4.660 -0.000 0.000 0.263 33 W C 0.420 176.958 176.519 0.032 0.000 1.274 33 W CA -0.010 57.360 57.345 0.043 0.000 1.343 33 W CB -0.016 29.483 29.460 0.064 0.000 1.106 33 W HN -0.136 nan 8.180 nan 0.000 0.615 34 N N 1.209 119.899 118.700 -0.018 0.000 2.515 34 N HA -0.072 4.668 4.740 -0.000 0.000 0.185 34 N C 1.124 176.546 175.510 -0.147 0.000 1.109 34 N CA 0.951 53.913 53.050 -0.147 0.000 0.903 34 N CB -0.107 38.378 38.487 -0.004 0.000 0.969 34 N HN 0.349 nan 8.380 nan 0.000 0.450 35 K N 0.067 120.411 120.400 -0.094 0.000 2.355 35 K HA 0.187 4.507 4.320 -0.000 0.000 0.198 35 K C 0.020 176.563 176.600 -0.096 0.000 1.039 35 K CA -0.071 56.173 56.287 -0.072 0.000 1.075 35 K CB 1.127 33.616 32.500 -0.018 0.000 0.870 35 K HN -0.123 nan 8.250 nan 0.000 0.540 36 V N 4.367 124.195 119.914 -0.142 0.000 2.599 36 V HA 0.005 4.125 4.120 -0.000 0.000 0.300 36 V C -2.261 173.707 176.094 -0.211 0.000 1.034 36 V CA -1.212 60.991 62.300 -0.161 0.000 1.115 36 V CB 0.100 31.812 31.823 -0.183 0.000 0.934 36 V HN 0.091 nan 8.190 nan 0.000 0.485 37 P HA 0.064 nan 4.420 nan 0.000 0.266 37 P C -0.209 176.997 177.300 -0.156 0.000 1.215 37 P CA 0.017 63.042 63.100 -0.126 0.000 0.763 37 P CB 0.540 32.193 31.700 -0.079 0.000 0.806 38 V N 3.614 123.430 119.914 -0.163 0.000 2.506 38 V HA 0.172 4.292 4.120 -0.000 0.000 0.296 38 V C 0.919 176.953 176.094 -0.099 0.000 1.004 38 V CA 2.076 64.287 62.300 -0.149 0.000 1.150 38 V CB -0.838 30.912 31.823 -0.121 0.000 0.911 38 V HN 0.939 nan 8.190 nan 0.000 0.476 39 A N 4.367 127.134 122.820 -0.088 0.000 3.570 39 A HA -0.114 4.206 4.320 -0.000 0.000 0.193 39 A C 1.554 179.109 177.584 -0.050 0.000 1.297 39 A CA 0.683 52.686 52.037 -0.056 0.000 1.173 39 A CB -1.400 17.571 19.000 -0.049 0.000 0.811 39 A HN 0.733 nan 8.150 nan 0.000 0.391 40 E N 0.254 120.421 120.200 -0.056 0.000 2.070 40 E HA -0.252 4.098 4.350 -0.000 0.000 0.197 40 E C 2.106 178.685 176.600 -0.035 0.000 1.004 40 E CA 1.776 58.153 56.400 -0.039 0.000 0.805 40 E CB -0.107 29.567 29.700 -0.042 0.000 0.744 40 E HN 0.543 nan 8.360 nan 0.000 0.451 41 R N -0.006 120.422 120.500 -0.121 0.000 2.081 41 R HA -0.094 4.246 4.340 -0.000 0.000 0.235 41 R C 2.327 178.618 176.300 -0.015 0.000 1.131 41 R CA 1.236 57.241 56.100 -0.157 0.000 0.960 41 R CB 0.053 30.080 30.300 -0.455 0.000 0.856 41 R HN -0.054 nan 8.270 nan 0.000 0.436 42 K N -0.547 119.829 120.400 -0.039 0.000 2.148 42 K HA -0.026 4.294 4.320 -0.000 0.000 0.204 42 K C 1.833 178.440 176.600 0.012 0.000 1.050 42 K CA 1.358 57.640 56.287 -0.009 0.000 0.942 42 K CB -0.412 32.073 32.500 -0.025 0.000 0.724 42 K HN 0.315 nan 8.250 nan 0.000 0.446 43 G N 0.281 109.087 108.800 0.011 0.000 2.848 43 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.208 43 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.208 43 G C 1.476 176.398 174.900 0.037 0.000 1.152 43 G CA 0.689 45.799 45.100 0.017 0.000 0.789 43 G HN 0.303 nan 8.290 nan 0.000 0.531 44 A N 1.025 123.888 122.820 0.071 0.000 1.929 44 A HA 0.383 4.703 4.320 -0.000 0.000 0.216 44 A C 2.739 180.360 177.584 0.063 0.000 1.176 44 A CA 1.815 53.912 52.037 0.100 0.000 0.628 44 A CB -0.535 18.604 19.000 0.231 0.000 0.816 44 A HN 0.553 nan 8.150 nan 0.000 0.444 45 A N -0.148 122.701 122.820 0.048 0.000 1.873 45 A HA -0.138 4.182 4.320 -0.000 0.000 0.215 45 A C 1.968 179.562 177.584 0.018 0.000 1.186 45 A CA 2.085 54.131 52.037 0.015 0.000 0.616 45 A CB -0.520 18.479 19.000 -0.003 0.000 0.823 45 A HN 0.456 nan 8.150 nan 0.000 0.442 46 E N 0.270 120.481 120.200 0.018 0.000 2.160 46 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 46 E C 1.876 178.493 176.600 0.027 0.000 0.991 46 E CA 1.709 58.120 56.400 0.018 0.000 0.810 46 E CB -0.326 29.381 29.700 0.012 0.000 0.742 46 E HN 0.712 nan 8.360 nan 0.000 0.466 47 E N -0.766 119.453 120.200 0.031 0.000 2.150 47 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 47 E C 1.830 178.464 176.600 0.057 0.000 0.985 47 E CA 1.181 57.601 56.400 0.033 0.000 0.814 47 E CB 0.211 29.924 29.700 0.021 0.000 0.752 47 E HN 0.200 nan 8.360 nan 0.000 0.466 48 V N 0.980 120.941 119.914 0.078 0.000 2.407 48 V HA -0.171 3.949 4.120 -0.000 0.000 0.245 48 V C 2.383 178.551 176.094 0.124 0.000 1.041 48 V CA 1.469 63.851 62.300 0.137 0.000 1.040 48 V CB -0.427 31.495 31.823 0.166 0.000 0.671 48 V HN 0.193 nan 8.190 nan 0.000 0.455 49 K N 0.308 120.753 120.400 0.074 0.000 2.034 49 K HA -0.274 4.046 4.320 -0.000 0.000 0.214 49 K C 2.336 178.983 176.600 0.079 0.000 1.051 49 K CA 1.906 58.229 56.287 0.060 0.000 0.931 49 K CB -0.151 32.367 32.500 0.030 0.000 0.715 49 K HN 0.319 nan 8.250 nan 0.000 0.446 50 K N 0.373 120.815 120.400 0.069 0.000 2.057 50 K HA -0.152 4.168 4.320 -0.000 0.000 0.206 50 K C 2.147 178.810 176.600 0.105 0.000 1.050 50 K CA 0.981 57.309 56.287 0.067 0.000 0.935 50 K CB -0.247 32.279 32.500 0.044 0.000 0.715 50 K HN 0.104 nan 8.250 nan 0.000 0.439 51 L N 1.739 123.037 121.223 0.124 0.000 2.081 51 L HA -0.176 4.164 4.340 -0.000 0.000 0.212 51 L C 1.892 178.977 176.870 0.360 0.000 1.080 51 L CA 1.541 56.487 54.840 0.178 0.000 0.754 51 L CB -0.266 41.836 42.059 0.073 0.000 0.893 51 L HN 0.127 nan 8.230 nan 0.000 0.433 52 I N -0.791 119.975 120.570 0.326 0.000 2.286 52 I HA -0.238 3.931 4.170 -0.000 0.000 0.245 52 I C 2.349 178.588 176.117 0.203 0.000 1.104 52 I CA 1.150 62.644 61.300 0.322 0.000 1.397 52 I CB -0.310 37.805 38.000 0.193 0.000 1.072 52 I HN 0.307 nan 8.210 nan 0.000 0.417 53 E N 0.891 121.173 120.200 0.136 0.000 2.085 53 E HA -0.306 4.044 4.350 -0.000 0.000 0.194 53 E C 2.100 178.748 176.600 0.080 0.000 0.994 53 E CA 1.309 57.759 56.400 0.083 0.000 0.801 53 E CB -0.145 29.587 29.700 0.053 0.000 0.743 53 E HN 0.342 nan 8.360 nan 0.000 0.453 54 K N 0.523 120.981 120.400 0.097 0.000 2.089 54 K HA -0.223 4.097 4.320 -0.000 0.000 0.210 54 K C 1.243 177.797 176.600 -0.076 0.000 1.048 54 K CA 1.744 58.034 56.287 0.005 0.000 0.926 54 K CB -0.093 32.411 32.500 0.007 0.000 0.714 54 K HN 0.206 nan 8.250 nan 0.000 0.448 55 H N -0.313 118.832 119.070 0.125 0.000 2.529 55 H HA 0.211 4.767 4.556 -0.000 0.000 0.277 55 H C 0.941 176.292 175.328 0.038 0.000 1.004 55 H CA -0.070 56.045 56.048 0.113 0.000 1.167 55 H CB 0.520 30.424 29.762 0.237 0.000 1.445 55 H HN 0.181 nan 8.280 nan 0.000 0.554 56 K N 0.385 120.845 120.400 0.099 0.000 2.209 56 K HA -0.275 4.045 4.320 -0.000 0.000 0.220 56 K C 0.290 176.914 176.600 0.040 0.000 1.002 56 K CA 2.271 58.586 56.287 0.046 0.000 0.947 56 K CB -0.059 32.459 32.500 0.030 0.000 0.891 56 K HN 0.353 nan 8.250 nan 0.000 0.476 57 D N -1.267 119.162 120.400 0.048 0.000 2.462 57 D HA 0.085 4.725 4.640 -0.000 0.000 0.221 57 D C 0.561 176.909 176.300 0.080 0.000 1.173 57 D CA 0.098 54.131 54.000 0.056 0.000 0.831 57 D CB 0.330 41.154 40.800 0.040 0.000 1.001 57 D HN 0.208 nan 8.370 nan 0.000 0.499 58 N N -0.357 118.400 118.700 0.095 0.000 2.606 58 N HA 0.046 4.786 4.740 -0.000 0.000 0.208 58 N C 0.593 176.146 175.510 0.071 0.000 1.046 58 N CA 0.502 53.626 53.050 0.123 0.000 0.891 58 N CB 1.427 40.045 38.487 0.217 0.000 1.344 58 N HN 0.083 nan 8.380 nan 0.000 0.437 59 V N -0.804 119.112 119.914 0.004 0.000 3.007 59 V HA 0.605 4.725 4.120 -0.000 0.000 0.311 59 V C -0.734 175.251 176.094 -0.181 0.000 1.120 59 V CA -1.226 60.992 62.300 -0.136 0.000 0.980 59 V CB 2.425 34.081 31.823 -0.280 0.000 1.033 59 V HN -0.037 nan 8.190 nan 0.000 0.429 60 L N 3.331 124.430 121.223 -0.207 0.000 2.292 60 L HA 0.730 5.070 4.340 -0.000 0.000 0.284 60 L C -0.387 176.319 176.870 -0.273 0.000 1.065 60 L CA 0.145 54.866 54.840 -0.199 0.000 0.806 60 L CB 1.417 43.381 42.059 -0.157 0.000 1.175 60 L HN 0.693 nan 8.230 nan 0.000 0.431 61 V N 4.480 124.239 119.914 -0.258 0.000 2.417 61 V HA 0.503 4.623 4.120 -0.000 0.000 0.291 61 V C -0.699 175.290 176.094 -0.176 0.000 1.024 61 V CA -0.732 61.411 62.300 -0.260 0.000 0.861 61 V CB 1.602 33.241 31.823 -0.308 0.000 0.985 61 V HN 0.677 nan 8.190 nan 0.000 0.436 62 D N 3.579 123.879 120.400 -0.166 0.000 2.498 62 D HA 0.623 5.263 4.640 -0.000 0.000 0.247 62 D C -1.172 174.820 176.300 -0.514 0.000 1.070 62 D CA -0.333 53.466 54.000 -0.334 0.000 0.842 62 D CB 3.007 43.663 40.800 -0.240 0.000 1.361 62 D HN 0.332 nan 8.370 nan 0.000 0.484 63 L N 2.755 123.480 121.223 -0.830 0.000 2.408 63 L HA 0.505 4.845 4.340 -0.000 0.000 0.268 63 L C -1.929 174.330 176.870 -1.017 0.000 0.986 63 L CA -0.539 53.743 54.840 -0.929 0.000 0.820 63 L CB 1.524 43.079 42.059 -0.840 0.000 1.303 63 L HN 0.285 nan 8.230 nan 0.000 0.411 64 Y N 4.216 124.186 120.300 -0.549 0.000 2.512 64 Y HA 0.635 5.185 4.550 -0.000 0.000 0.348 64 Y C -0.887 174.896 175.900 -0.195 0.000 0.990 64 Y CA -1.001 56.843 58.100 -0.427 0.000 1.033 64 Y CB 1.942 39.931 38.460 -0.787 0.000 1.259 64 Y HN 0.510 nan 8.280 nan 0.000 0.461 65 L N 2.555 123.878 121.223 0.166 0.000 2.272 65 L HA 0.519 4.859 4.340 -0.000 0.000 0.289 65 L C 0.621 177.633 176.870 0.237 0.000 1.032 65 L CA 0.214 55.169 54.840 0.192 0.000 0.810 65 L CB 1.038 43.201 42.059 0.174 0.000 1.205 65 L HN 0.888 nan 8.230 nan 0.000 0.422 66 T N 0.682 115.385 114.554 0.248 0.000 2.975 66 T HA 0.186 4.536 4.350 -0.000 0.000 0.257 66 T C 0.940 175.728 174.700 0.147 0.000 1.003 66 T CA -0.295 61.937 62.100 0.220 0.000 0.932 66 T CB -0.183 68.838 68.868 0.255 0.000 1.087 66 T HN 0.513 nan 8.240 nan 0.000 0.512 67 R N 1.353 121.939 120.500 0.143 0.000 2.486 67 R HA 0.336 4.676 4.340 -0.000 0.000 0.303 67 R C 1.443 177.796 176.300 0.089 0.000 0.958 67 R CA 1.649 57.811 56.100 0.104 0.000 1.077 67 R CB -0.585 29.784 30.300 0.115 0.000 0.921 67 R HN 0.550 nan 8.270 nan 0.000 0.406 68 G N 3.200 112.039 108.800 0.064 0.000 2.279 68 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.223 68 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.223 68 G C 0.451 175.380 174.900 0.049 0.000 1.015 68 G CA 0.186 45.320 45.100 0.057 0.000 0.621 68 G HN 0.549 nan 8.290 nan 0.000 0.506 69 L N 0.075 121.331 121.223 0.055 0.000 2.858 69 L HA 0.477 4.817 4.340 -0.000 0.000 0.251 69 L C 0.036 176.917 176.870 0.018 0.000 1.149 69 L CA 0.111 54.975 54.840 0.040 0.000 0.955 69 L CB 0.559 42.656 42.059 0.063 0.000 1.289 69 L HN 0.035 nan 8.230 nan 0.000 0.542 70 E N -0.506 119.702 120.200 0.013 0.000 2.290 70 E HA 0.253 4.603 4.350 -0.000 0.000 0.274 70 E C 0.109 176.681 176.600 -0.047 0.000 0.889 70 E CA -0.146 56.244 56.400 -0.017 0.000 0.760 70 E CB 2.160 31.855 29.700 -0.009 0.000 1.206 70 E HN -0.161 nan 8.360 nan 0.000 0.419 71 T N 1.435 115.951 114.554 -0.064 0.000 2.652 71 T HA -0.144 4.206 4.350 -0.000 0.000 0.267 71 T C 0.884 175.470 174.700 -0.190 0.000 1.039 71 T CA 1.552 63.594 62.100 -0.097 0.000 1.153 71 T CB -0.056 68.767 68.868 -0.076 0.000 0.863 71 T HN 0.380 nan 8.240 nan 0.000 0.428 72 N N 1.098 119.673 118.700 -0.210 0.000 2.321 72 N HA 0.239 4.979 4.740 -0.000 0.000 0.242 72 N C -0.708 174.608 175.510 -0.324 0.000 1.141 72 N CA -0.341 52.467 53.050 -0.404 0.000 0.864 72 N CB 0.622 38.952 38.487 -0.262 0.000 1.100 72 N HN 0.313 nan 8.380 nan 0.000 0.510 73 S N -1.805 113.783 115.700 -0.187 0.000 2.550 73 S HA 0.362 4.832 4.470 -0.000 0.000 0.270 73 S C -0.463 174.111 174.600 -0.043 0.000 1.145 73 S CA -0.864 57.269 58.200 -0.113 0.000 0.852 73 S CB 2.264 65.455 63.200 -0.016 0.000 1.119 73 S HN -0.132 nan 8.310 nan 0.000 0.465 74 D N 0.146 120.527 120.400 -0.030 0.000 2.324 74 D HA 0.291 4.931 4.640 -0.000 0.000 0.212 74 D C 0.245 176.693 176.300 0.248 0.000 0.984 74 D CA 1.121 55.184 54.000 0.105 0.000 0.885 74 D CB 0.282 41.174 40.800 0.154 0.000 0.996 74 D HN 0.626 nan 8.370 nan 0.000 0.505 75 F N -0.139 119.906 119.950 0.158 0.000 2.741 75 F HA 0.585 5.112 4.527 -0.000 0.000 0.313 75 F C -1.777 174.212 175.800 0.315 0.000 1.153 75 F CA -1.775 56.307 58.000 0.136 0.000 0.931 75 F CB 1.013 39.980 39.000 -0.054 0.000 1.335 75 F HN -0.200 nan 8.300 nan 0.000 0.460 76 F N -0.197 119.928 119.950 0.291 0.000 2.641 76 F HA 0.793 5.320 4.527 -0.000 0.000 0.308 76 F C -2.285 173.690 175.800 0.292 0.000 1.105 76 F CA -1.707 56.462 58.000 0.282 0.000 0.964 76 F CB 1.167 40.300 39.000 0.221 0.000 1.294 76 F HN 0.507 nan 8.300 nan 0.000 0.442 77 F N 2.246 122.453 119.950 0.429 0.000 2.377 77 F HA 0.620 5.147 4.527 -0.000 0.000 0.328 77 F C 0.352 176.262 175.800 0.182 0.000 1.094 77 F CA -0.499 57.606 58.000 0.175 0.000 1.093 77 F CB 1.578 40.642 39.000 0.106 0.000 1.214 77 F HN 0.617 nan 8.300 nan 0.000 0.518 78 R N 3.910 124.532 120.500 0.205 0.000 2.388 78 R HA 0.461 4.801 4.340 -0.000 0.000 0.314 78 R C -1.692 174.457 176.300 -0.252 0.000 0.959 78 R CA -0.533 55.432 56.100 -0.225 0.000 0.851 78 R CB 0.464 30.605 30.300 -0.264 0.000 1.168 78 R HN 0.473 nan 8.270 nan 0.000 0.472 79 I N 3.669 124.044 120.570 -0.326 0.000 2.336 79 I HA 0.299 4.469 4.170 -0.000 0.000 0.292 79 I C -0.406 175.540 176.117 -0.284 0.000 0.991 79 I CA -0.904 60.216 61.300 -0.299 0.000 1.227 79 I CB 1.345 39.186 38.000 -0.265 0.000 1.366 79 I HN 0.597 nan 8.210 nan 0.000 0.466 80 N N 4.228 122.784 118.700 -0.240 0.000 2.405 80 N HA 0.822 5.562 4.740 -0.000 0.000 0.299 80 N C -0.746 174.661 175.510 -0.172 0.000 1.075 80 N CA -0.469 52.478 53.050 -0.171 0.000 0.884 80 N CB 2.376 40.773 38.487 -0.151 0.000 1.194 80 N HN 0.798 nan 8.380 nan 0.000 0.491 81 A N 0.693 123.442 122.820 -0.118 0.000 2.589 81 A HA 0.360 4.680 4.320 -0.000 0.000 0.296 81 A C -1.077 176.499 177.584 -0.014 0.000 1.062 81 A CA -0.611 51.373 52.037 -0.090 0.000 0.686 81 A CB 0.333 19.334 19.000 0.003 0.000 1.282 81 A HN 0.717 nan 8.150 nan 0.000 0.404 82 Y N 0.193 120.591 120.300 0.163 0.000 2.516 82 Y HA 0.116 4.665 4.550 -0.000 0.000 0.291 82 Y C 0.688 176.766 175.900 0.296 0.000 1.131 82 Y CA 1.054 59.279 58.100 0.209 0.000 1.281 82 Y CB 0.544 39.073 38.460 0.115 0.000 1.013 82 Y HN 0.598 nan 8.280 nan 0.000 0.554 83 D N -0.469 120.110 120.400 0.299 0.000 2.481 83 D HA 0.141 4.781 4.640 -0.000 0.000 0.246 83 D C 0.480 176.725 176.300 -0.092 0.000 1.109 83 D CA -0.326 53.740 54.000 0.110 0.000 0.845 83 D CB 1.844 42.700 40.800 0.094 0.000 1.160 83 D HN 0.047 nan 8.370 nan 0.000 0.534 84 L N 4.284 125.233 121.223 -0.458 0.000 2.201 84 L HA 0.028 4.368 4.340 -0.000 0.000 0.212 84 L C 2.013 178.750 176.870 -0.220 0.000 1.105 84 L CA 1.921 56.453 54.840 -0.514 0.000 0.775 84 L CB -0.197 41.356 42.059 -0.843 0.000 0.913 84 L HN 0.532 nan 8.230 nan 0.000 0.440 85 A N -0.436 122.292 122.820 -0.153 0.000 1.908 85 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 85 A C 2.338 179.908 177.584 -0.023 0.000 1.181 85 A CA 2.039 54.034 52.037 -0.071 0.000 0.627 85 A CB -0.466 18.510 19.000 -0.040 0.000 0.818 85 A HN 0.487 nan 8.150 nan 0.000 0.445 86 K N -0.415 119.985 120.400 -0.000 0.000 2.026 86 K HA -0.053 4.267 4.320 -0.000 0.000 0.208 86 K C 2.351 178.975 176.600 0.040 0.000 1.048 86 K CA 1.050 57.369 56.287 0.053 0.000 0.929 86 K CB -0.385 32.165 32.500 0.083 0.000 0.713 86 K HN 0.435 nan 8.250 nan 0.000 0.439 87 A N 1.696 124.511 122.820 -0.009 0.000 1.927 87 A HA -0.324 3.996 4.320 -0.000 0.000 0.220 87 A C 2.174 179.765 177.584 0.011 0.000 1.185 87 A CA 2.022 54.045 52.037 -0.024 0.000 0.639 87 A CB -0.701 18.268 19.000 -0.051 0.000 0.820 87 A HN 0.458 nan 8.150 nan 0.000 0.451 88 Q N -0.952 118.844 119.800 -0.008 0.000 2.046 88 Q HA -0.155 4.185 4.340 -0.000 0.000 0.200 88 Q C 2.013 178.022 176.000 0.016 0.000 0.975 88 Q CA 2.121 57.926 55.803 0.002 0.000 0.836 88 Q CB -0.375 28.352 28.738 -0.018 0.000 0.896 88 Q HN 0.608 nan 8.270 nan 0.000 0.428 89 T N 0.803 115.374 114.554 0.028 0.000 2.720 89 T HA -0.192 4.158 4.350 -0.000 0.000 0.268 89 T C 1.298 175.980 174.700 -0.030 0.000 1.037 89 T CA 1.500 63.621 62.100 0.035 0.000 1.144 89 T CB -0.498 68.432 68.868 0.104 0.000 0.864 89 T HN 0.412 nan 8.240 nan 0.000 0.444 90 F N 1.370 121.182 119.950 -0.229 0.000 2.113 90 F HA -0.070 4.457 4.527 -0.000 0.000 0.297 90 F C 2.178 177.823 175.800 -0.258 0.000 1.103 90 F CA 1.098 58.818 58.000 -0.465 0.000 1.248 90 F CB -0.263 38.412 39.000 -0.542 0.000 0.999 90 F HN -0.051 nan 8.300 nan 0.000 0.475 91 M N 0.357 119.963 119.600 0.009 0.000 2.086 91 M HA -0.168 4.312 4.480 -0.000 0.000 0.261 91 M C 2.312 178.611 176.300 -0.002 0.000 1.067 91 M CA 1.499 56.813 55.300 0.024 0.000 1.116 91 M CB -1.434 31.233 32.600 0.112 0.000 1.348 91 M HN 0.143 nan 8.290 nan 0.000 0.407 92 R N 0.180 120.665 120.500 -0.025 0.000 2.094 92 R HA -0.186 4.154 4.340 -0.000 0.000 0.239 92 R C 2.095 178.337 176.300 -0.096 0.000 1.137 92 R CA 1.918 57.999 56.100 -0.031 0.000 0.943 92 R CB -0.159 30.128 30.300 -0.022 0.000 0.850 92 R HN 0.504 nan 8.270 nan 0.000 0.433 93 E N -0.875 119.218 120.200 -0.178 0.000 2.152 93 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 93 E C 1.659 178.082 176.600 -0.294 0.000 0.983 93 E CA 0.821 57.093 56.400 -0.213 0.000 0.818 93 E CB -0.112 29.471 29.700 -0.196 0.000 0.758 93 E HN 0.297 nan 8.360 nan 0.000 0.467 94 F N 1.904 121.524 119.950 -0.551 0.000 2.216 94 F HA -0.092 4.435 4.527 -0.000 0.000 0.300 94 F C 1.904 177.551 175.800 -0.255 0.000 1.085 94 F CA 1.248 58.955 58.000 -0.488 0.000 1.326 94 F CB 0.126 38.729 39.000 -0.663 0.000 1.027 94 F HN -0.229 nan 8.300 nan 0.000 0.497 95 R N -0.583 119.714 120.500 -0.338 0.000 2.280 95 R HA -0.001 4.339 4.340 -0.000 0.000 0.207 95 R C 1.998 178.134 176.300 -0.273 0.000 1.043 95 R CA 0.850 56.766 56.100 -0.307 0.000 1.006 95 R CB -0.333 29.979 30.300 0.019 0.000 0.885 95 R HN 0.181 nan 8.270 nan 0.000 0.467 96 S N -0.134 115.414 115.700 -0.253 0.000 2.562 96 S HA 0.000 4.470 4.470 -0.000 0.000 0.221 96 S C 0.850 175.319 174.600 -0.218 0.000 0.975 96 S CA 0.316 58.406 58.200 -0.184 0.000 0.918 96 S CB 0.259 63.384 63.200 -0.125 0.000 0.772 96 S HN 0.227 nan 8.310 nan 0.000 0.531 97 T N 1.358 115.693 114.554 -0.365 0.000 2.748 97 T HA 0.060 4.410 4.350 -0.000 0.000 0.304 97 T C 1.603 176.162 174.700 -0.235 0.000 1.041 97 T CA 0.293 62.198 62.100 -0.325 0.000 1.033 97 T CB 0.729 69.293 68.868 -0.506 0.000 0.995 97 T HN 0.165 nan 8.240 nan 0.000 0.536 98 T N 1.872 116.357 114.554 -0.115 0.000 2.708 98 T HA -0.122 4.228 4.350 -0.000 0.000 0.266 98 T C 2.115 176.819 174.700 0.006 0.000 1.037 98 T CA 1.692 63.791 62.100 -0.002 0.000 1.146 98 T CB -0.324 68.595 68.868 0.084 0.000 0.865 98 T HN 0.495 nan 8.240 nan 0.000 0.435 99 V N 1.515 121.361 119.914 -0.112 0.000 2.261 99 V HA -0.083 4.037 4.120 -0.000 0.000 0.246 99 V C 2.920 178.804 176.094 -0.349 0.000 1.047 99 V CA 1.939 64.057 62.300 -0.303 0.000 1.015 99 V CB -1.653 29.982 31.823 -0.313 0.000 0.642 99 V HN 0.559 nan 8.190 nan 0.000 0.446 100 G N -0.230 108.153 108.800 -0.694 0.000 2.450 100 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.220 100 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.220 100 G C 1.658 176.384 174.900 -0.290 0.000 1.130 100 G CA 0.962 45.577 45.100 -0.807 0.000 0.760 100 G HN 0.514 nan 8.290 nan 0.000 0.557 101 K N -0.030 120.248 120.400 -0.203 0.000 2.147 101 K HA -0.045 4.274 4.320 -0.000 0.000 0.205 101 K C 1.265 177.876 176.600 0.018 0.000 1.049 101 K CA 1.153 57.403 56.287 -0.061 0.000 0.936 101 K CB -0.071 32.410 32.500 -0.031 0.000 0.722 101 K HN 0.295 nan 8.250 nan 0.000 0.446 102 N N -0.391 118.326 118.700 0.028 0.000 2.273 102 N HA 0.147 4.887 4.740 -0.000 0.000 0.231 102 N C -1.186 174.370 175.510 0.076 0.000 1.134 102 N CA -0.347 52.768 53.050 0.109 0.000 0.856 102 N CB 1.342 39.997 38.487 0.279 0.000 1.068 102 N HN 0.055 nan 8.380 nan 0.000 0.510 103 A N 0.206 123.086 122.820 0.100 0.000 2.455 103 A HA 0.447 4.767 4.320 -0.000 0.000 0.300 103 A C -1.488 176.294 177.584 0.330 0.000 1.040 103 A CA -0.880 51.281 52.037 0.207 0.000 0.697 103 A CB 1.364 20.517 19.000 0.255 0.000 1.265 103 A HN 0.010 nan 8.150 nan 0.000 0.407 104 D N 1.264 121.854 120.400 0.317 0.000 2.210 104 D HA 0.393 5.033 4.640 -0.000 0.000 0.249 104 D C 0.005 176.431 176.300 0.210 0.000 1.062 104 D CA -0.133 54.020 54.000 0.254 0.000 0.891 104 D CB 1.823 42.740 40.800 0.196 0.000 1.186 104 D HN 0.197 nan 8.370 nan 0.000 0.432 105 V N 2.458 122.332 119.914 -0.066 0.000 2.508 105 V HA -0.000 4.120 4.120 -0.000 0.000 0.281 105 V C 0.630 176.578 176.094 -0.244 0.000 1.041 105 V CA 0.231 62.329 62.300 -0.337 0.000 1.016 105 V CB 0.226 31.836 31.823 -0.356 0.000 0.984 105 V HN 0.504 nan 8.190 nan 0.000 0.478 106 F N 1.146 120.958 119.950 -0.230 0.000 2.653 106 F HA 0.366 4.893 4.527 -0.000 0.000 0.288 106 F C 1.177 176.901 175.800 -0.126 0.000 1.121 106 F CA 0.247 58.166 58.000 -0.136 0.000 1.384 106 F CB 0.769 39.709 39.000 -0.100 0.000 1.115 106 F HN 0.393 nan 8.300 nan 0.000 0.599 107 E N -0.341 119.848 120.200 -0.018 0.000 2.343 107 E HA 0.398 4.748 4.350 -0.000 0.000 0.278 107 E C -1.197 175.366 176.600 -0.061 0.000 0.910 107 E CA -0.217 56.160 56.400 -0.039 0.000 0.757 107 E CB 2.470 32.155 29.700 -0.025 0.000 1.218 107 E HN -0.184 nan 8.360 nan 0.000 0.435 108 T N 2.243 116.773 114.554 -0.040 0.000 2.916 108 T HA 0.613 4.963 4.350 -0.000 0.000 0.298 108 T C -0.446 174.267 174.700 0.022 0.000 1.031 108 T CA -0.569 61.530 62.100 -0.000 0.000 0.993 108 T CB 0.965 69.821 68.868 -0.021 0.000 1.045 108 T HN 0.209 nan 8.240 nan 0.000 0.454 109 L N 2.635 123.905 121.223 0.078 0.000 2.404 109 L HA 0.656 4.996 4.340 -0.000 0.000 0.272 109 L C -0.722 176.226 176.870 0.129 0.000 0.980 109 L CA -1.024 53.855 54.840 0.065 0.000 0.836 109 L CB 1.972 44.025 42.059 -0.010 0.000 1.238 109 L HN 0.376 nan 8.230 nan 0.000 0.408 110 V N 1.973 121.941 119.914 0.090 0.000 2.532 110 V HA 0.947 5.067 4.120 -0.000 0.000 0.295 110 V C 0.442 176.619 176.094 0.138 0.000 1.041 110 V CA -0.229 62.139 62.300 0.113 0.000 0.926 110 V CB 1.624 33.499 31.823 0.086 0.000 0.992 110 V HN 0.905 nan 8.190 nan 0.000 0.457 111 G N 2.131 111.045 108.800 0.189 0.000 2.559 111 G HA2 0.586 4.546 3.960 -0.000 0.000 0.291 111 G HA3 0.586 4.546 3.960 -0.000 0.000 0.291 111 G C -2.129 172.953 174.900 0.303 0.000 1.424 111 G CA -0.438 44.805 45.100 0.238 0.000 0.786 111 G HN 0.676 nan 8.290 nan 0.000 0.485 112 V N -0.420 119.652 119.914 0.264 0.000 2.841 112 V HA 0.721 4.841 4.120 -0.000 0.000 0.310 112 V C 0.151 176.353 176.094 0.180 0.000 1.090 112 V CA -0.444 61.898 62.300 0.070 0.000 0.930 112 V CB 2.231 33.844 31.823 -0.350 0.000 1.014 112 V HN 0.946 nan 8.190 nan 0.000 0.425 113 T N 6.519 121.122 114.554 0.083 0.000 2.901 113 T HA 0.384 4.734 4.350 -0.000 0.000 0.301 113 T C -0.372 174.363 174.700 0.059 0.000 1.012 113 T CA 0.139 62.264 62.100 0.040 0.000 1.135 113 T CB 0.236 69.069 68.868 -0.057 0.000 0.936 113 T HN 0.671 nan 8.240 nan 0.000 0.539 114 K N 2.659 123.140 120.400 0.135 0.000 2.480 114 K HA 0.512 4.832 4.320 -0.000 0.000 0.258 114 K C -2.507 174.105 176.600 0.020 0.000 0.990 114 K CA -1.964 54.331 56.287 0.013 0.000 0.857 114 K CB 1.391 33.782 32.500 -0.182 0.000 1.384 114 K HN 0.338 nan 8.250 nan 0.000 0.446 115 P HA 0.104 nan 4.420 nan 0.000 0.272 115 P C -0.478 176.818 177.300 -0.006 0.000 1.230 115 P CA -0.331 62.764 63.100 -0.008 0.000 0.788 115 P CB 0.422 32.109 31.700 -0.022 0.000 0.949 116 L N 2.292 123.522 121.223 0.012 0.000 2.540 116 L HA -0.009 4.331 4.340 -0.000 0.000 0.276 116 L C 1.667 178.510 176.870 -0.045 0.000 1.212 116 L CA 0.160 55.013 54.840 0.021 0.000 0.893 116 L CB -0.291 41.794 42.059 0.043 0.000 1.138 116 L HN 0.352 nan 8.230 nan 0.000 0.491 117 N N 1.426 120.057 118.700 -0.114 0.000 2.409 117 N HA -0.029 4.711 4.740 -0.000 0.000 0.174 117 N C 0.746 175.984 175.510 -0.453 0.000 1.037 117 N CA 0.999 53.837 53.050 -0.353 0.000 0.898 117 N CB 0.354 38.494 38.487 -0.579 0.000 1.010 117 N HN 0.563 nan 8.380 nan 0.000 0.445 118 Y N -0.244 120.088 120.300 0.054 0.000 2.921 118 Y HA 0.351 4.901 4.550 -0.000 0.000 0.246 118 Y C 0.745 176.667 175.900 0.037 0.000 1.030 118 Y CA -0.313 57.812 58.100 0.040 0.000 1.338 118 Y CB 0.367 38.851 38.460 0.040 0.000 1.493 118 Y HN -0.178 nan 8.280 nan 0.000 0.452 119 I N 2.458 123.159 120.570 0.218 0.000 2.664 119 I HA 0.153 4.323 4.170 -0.000 0.000 0.291 119 I C 0.468 176.643 176.117 0.096 0.000 1.120 119 I CA -0.295 61.090 61.300 0.142 0.000 1.503 119 I CB -1.972 36.109 38.000 0.135 0.000 1.506 119 I HN 0.105 nan 8.210 nan 0.000 0.621 120 S N 0.840 116.587 115.700 0.078 0.000 2.713 120 S HA 0.409 4.879 4.470 -0.000 0.000 0.283 120 S C 1.139 175.767 174.600 0.046 0.000 1.161 120 S CA -0.692 57.539 58.200 0.051 0.000 0.999 120 S CB 2.252 65.472 63.200 0.033 0.000 1.039 120 S HN 0.316 nan 8.310 nan 0.000 0.548 121 K N 0.117 120.538 120.400 0.036 0.000 2.103 121 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 121 K C 1.193 177.810 176.600 0.029 0.000 1.048 121 K CA 1.842 58.148 56.287 0.032 0.000 0.930 121 K CB -0.231 32.285 32.500 0.026 0.000 0.716 121 K HN 0.615 nan 8.250 nan 0.000 0.444 122 D N -0.037 120.379 120.400 0.026 0.000 2.103 122 D HA -0.069 4.571 4.640 -0.000 0.000 0.199 122 D C 1.606 177.923 176.300 0.028 0.000 0.978 122 D CA 1.135 55.148 54.000 0.023 0.000 0.829 122 D CB 0.232 41.041 40.800 0.016 0.000 0.981 122 D HN 0.154 nan 8.370 nan 0.000 0.464 123 K N -0.483 119.940 120.400 0.038 0.000 2.211 123 K HA 0.088 4.408 4.320 -0.000 0.000 0.201 123 K C 0.718 177.352 176.600 0.056 0.000 1.052 123 K CA 0.356 56.672 56.287 0.049 0.000 0.973 123 K CB 0.540 33.080 32.500 0.066 0.000 0.766 123 K HN -0.152 nan 8.250 nan 0.000 0.466 124 S N 0.827 116.562 115.700 0.058 0.000 2.512 124 S HA 0.198 4.668 4.470 -0.000 0.000 0.161 124 S C -2.249 172.381 174.600 0.049 0.000 1.383 124 S CA -1.157 57.077 58.200 0.056 0.000 1.248 124 S CB 0.566 63.810 63.200 0.073 0.000 1.488 124 S HN -0.073 nan 8.310 nan 0.000 0.382 125 P HA -0.060 nan 4.420 nan 0.000 0.218 125 P C 1.531 178.852 177.300 0.036 0.000 1.146 125 P CA 1.412 64.534 63.100 0.035 0.000 0.813 125 P CB -0.182 31.535 31.700 0.028 0.000 0.778 126 G N -0.070 108.751 108.800 0.035 0.000 2.396 126 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.214 126 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.214 126 G C 1.620 176.544 174.900 0.040 0.000 1.166 126 G CA 0.207 45.327 45.100 0.033 0.000 0.793 126 G HN 0.215 nan 8.290 nan 0.000 0.533 127 L N 0.783 122.034 121.223 0.047 0.000 2.217 127 L HA 0.016 4.356 4.340 -0.000 0.000 0.211 127 L C 2.597 179.505 176.870 0.064 0.000 1.107 127 L CA 0.651 55.525 54.840 0.057 0.000 0.783 127 L CB -0.252 41.846 42.059 0.064 0.000 0.919 127 L HN 0.243 nan 8.230 nan 0.000 0.442 128 N N 0.531 119.267 118.700 0.061 0.000 2.223 128 N HA -0.186 4.554 4.740 -0.000 0.000 0.185 128 N C 1.816 177.357 175.510 0.052 0.000 1.016 128 N CA 1.356 54.442 53.050 0.060 0.000 0.863 128 N CB 0.221 38.741 38.487 0.055 0.000 0.983 128 N HN 0.340 nan 8.380 nan 0.000 0.429 129 A N 0.634 123.481 122.820 0.045 0.000 1.855 129 A HA 0.021 4.340 4.320 -0.000 0.000 0.215 129 A C 2.384 179.995 177.584 0.044 0.000 1.191 129 A CA 1.816 53.877 52.037 0.040 0.000 0.613 129 A CB -1.434 17.586 19.000 0.033 0.000 0.829 129 A HN 0.432 nan 8.150 nan 0.000 0.442 130 G N -0.143 108.684 108.800 0.046 0.000 2.469 130 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.220 130 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.220 130 G C 1.524 176.459 174.900 0.058 0.000 1.136 130 G CA 1.385 46.514 45.100 0.047 0.000 0.759 130 G HN 0.528 nan 8.290 nan 0.000 0.562 131 L N 1.623 122.886 121.223 0.067 0.000 1.973 131 L HA 0.003 4.343 4.340 -0.000 0.000 0.208 131 L C 2.926 179.840 176.870 0.074 0.000 1.073 131 L CA 2.757 57.645 54.840 0.079 0.000 0.746 131 L CB -0.664 41.447 42.059 0.086 0.000 0.891 131 L HN 0.261 nan 8.230 nan 0.000 0.433 132 S N -1.349 114.389 115.700 0.063 0.000 2.607 132 S HA 0.043 4.513 4.470 -0.000 0.000 0.224 132 S C 0.689 175.320 174.600 0.051 0.000 0.969 132 S CA 0.170 58.404 58.200 0.057 0.000 0.927 132 S CB -0.999 62.230 63.200 0.050 0.000 0.772 132 S HN 0.578 nan 8.310 nan 0.000 0.533 133 S N 0.268 115.997 115.700 0.049 0.000 2.259 133 S HA 0.821 5.291 4.470 -0.000 0.000 0.181 133 S C -0.489 174.135 174.600 0.040 0.000 1.589 133 S CA -0.260 57.965 58.200 0.043 0.000 1.234 133 S CB 0.624 63.844 63.200 0.034 0.000 1.119 133 S HN 1.004 nan 8.310 nan 0.000 0.458 134 A N 1.192 124.040 122.820 0.047 0.000 2.586 134 A HA 0.789 5.109 4.320 -0.000 0.000 0.296 134 A C -0.577 177.044 177.584 0.062 0.000 1.040 134 A CA -0.478 51.583 52.037 0.041 0.000 0.701 134 A CB 1.136 20.154 19.000 0.029 0.000 1.277 134 A HN 0.798 nan 8.150 nan 0.000 0.413 135 T N -0.014 114.577 114.554 0.061 0.000 2.907 135 T HA 0.591 4.941 4.350 -0.000 0.000 0.292 135 T C -0.775 173.994 174.700 0.115 0.000 1.043 135 T CA -0.320 61.839 62.100 0.097 0.000 1.003 135 T CB 0.863 69.781 68.868 0.083 0.000 1.084 135 T HN 1.094 nan 8.240 nan 0.000 0.483 136 Y N 2.742 123.073 120.300 0.052 0.000 2.717 136 Y HA 0.371 4.921 4.550 -0.000 0.000 0.330 136 Y C 0.197 176.121 175.900 0.040 0.000 1.217 136 Y CA 0.995 59.127 58.100 0.054 0.000 1.506 136 Y CB 0.269 38.768 38.460 0.065 0.000 1.268 136 Y HN 0.628 nan 8.280 nan 0.000 0.561 137 S N 3.255 118.643 115.700 -0.519 0.000 2.632 137 S HA 0.784 5.254 4.470 -0.000 0.000 0.289 137 S C -0.032 174.324 174.600 -0.407 0.000 1.115 137 S CA -0.370 57.647 58.200 -0.304 0.000 0.889 137 S CB 1.505 64.600 63.200 -0.175 0.000 1.116 137 S HN 1.388 nan 8.310 nan 0.000 0.486 138 G N 2.179 110.894 108.800 -0.142 0.000 2.645 138 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.239 138 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.239 138 G C -3.041 171.883 174.900 0.039 0.000 1.331 138 G CA -0.747 44.309 45.100 -0.073 0.000 0.890 138 G HN 0.644 nan 8.290 nan 0.000 0.572 139 P HA 0.509 nan 4.420 nan 0.000 0.272 139 P C 0.323 177.733 177.300 0.184 0.000 1.230 139 P CA 0.461 63.618 63.100 0.096 0.000 0.788 139 P CB 0.189 31.925 31.700 0.060 0.000 0.949 140 A N 3.099 125.989 122.820 0.116 0.000 2.566 140 A HA 0.228 4.548 4.320 -0.000 0.000 0.245 140 A C -1.797 175.817 177.584 0.049 0.000 1.056 140 A CA -0.677 51.405 52.037 0.075 0.000 0.757 140 A CB -1.457 17.550 19.000 0.011 0.000 0.979 140 A HN 0.433 nan 8.150 nan 0.000 0.508 141 P HA 0.169 nan 4.420 nan 0.000 0.271 141 P C 0.122 177.360 177.300 -0.103 0.000 1.220 141 P CA -0.011 63.102 63.100 0.023 0.000 0.768 141 P CB 0.847 32.528 31.700 -0.032 0.000 0.848 142 R N 1.640 122.010 120.500 -0.216 0.000 2.189 142 R HA 0.106 4.446 4.340 -0.000 0.000 0.203 142 R C 0.196 176.106 176.300 -0.650 0.000 1.012 142 R CA 0.684 56.469 56.100 -0.525 0.000 1.015 142 R CB 0.051 29.885 30.300 -0.777 0.000 0.938 142 R HN 0.517 nan 8.270 nan 0.000 0.472 143 Y N -0.916 119.349 120.300 -0.060 0.000 2.487 143 Y HA 0.447 4.997 4.550 -0.000 0.000 0.337 143 Y C -0.109 175.722 175.900 -0.115 0.000 1.076 143 Y CA -1.141 56.912 58.100 -0.077 0.000 1.115 143 Y CB 1.579 39.980 38.460 -0.098 0.000 1.235 143 Y HN -0.351 nan 8.280 nan 0.000 0.468 144 V N 4.690 124.628 119.914 0.040 0.000 2.628 144 V HA 0.634 4.754 4.120 -0.000 0.000 0.306 144 V C -1.145 174.853 176.094 -0.160 0.000 1.045 144 V CA -0.782 61.433 62.300 -0.142 0.000 0.905 144 V CB 1.303 32.982 31.823 -0.239 0.000 0.997 144 V HN 0.601 nan 8.190 nan 0.000 0.436 145 I N 6.337 126.735 120.570 -0.288 0.000 2.509 145 I HA 0.570 4.740 4.170 -0.000 0.000 0.293 145 I C -0.580 175.444 176.117 -0.156 0.000 1.020 145 I CA -0.754 60.410 61.300 -0.226 0.000 1.088 145 I CB 1.682 39.465 38.000 -0.361 0.000 1.267 145 I HN 0.295 nan 8.210 nan 0.000 0.430 146 V N 6.758 126.567 119.914 -0.175 0.000 2.483 146 V HA 0.518 4.638 4.120 -0.000 0.000 0.297 146 V C -0.238 175.749 176.094 -0.179 0.000 1.027 146 V CA -0.393 61.786 62.300 -0.201 0.000 0.855 146 V CB 2.525 34.128 31.823 -0.366 0.000 0.995 146 V HN 0.495 nan 8.190 nan 0.000 0.424 147 I N 7.275 127.788 120.570 -0.095 0.000 2.439 147 I HA 0.408 4.578 4.170 -0.000 0.000 0.283 147 I C -2.602 173.461 176.117 -0.090 0.000 1.023 147 I CA -1.958 59.279 61.300 -0.106 0.000 1.100 147 I CB 2.756 40.697 38.000 -0.099 0.000 1.238 147 I HN 0.420 nan 8.210 nan 0.000 0.445 148 P HA 0.248 nan 4.420 nan 0.000 0.280 148 P C -0.806 176.512 177.300 0.030 0.000 1.244 148 P CA -0.293 62.782 63.100 -0.042 0.000 0.784 148 P CB 1.434 33.099 31.700 -0.059 0.000 0.913 149 V N 3.437 123.429 119.914 0.129 0.000 2.540 149 V HA 0.519 4.639 4.120 -0.000 0.000 0.302 149 V C 0.060 176.310 176.094 0.260 0.000 1.035 149 V CA -0.570 61.849 62.300 0.198 0.000 0.873 149 V CB 1.671 33.644 31.823 0.249 0.000 0.992 149 V HN 0.499 nan 8.190 nan 0.000 0.428 150 K N 4.022 124.542 120.400 0.200 0.000 2.426 150 K HA 0.608 4.928 4.320 -0.000 0.000 0.254 150 K C -0.816 175.939 176.600 0.258 0.000 0.936 150 K CA -0.600 55.811 56.287 0.207 0.000 0.801 150 K CB 1.691 34.273 32.500 0.138 0.000 1.139 150 K HN 0.645 nan 8.250 nan 0.000 0.424 151 K N 2.252 122.838 120.400 0.310 0.000 2.123 151 K HA 0.251 4.571 4.320 -0.000 0.000 0.248 151 K C -0.118 176.675 176.600 0.321 0.000 0.969 151 K CA -1.121 55.273 56.287 0.180 0.000 0.882 151 K CB 0.877 33.173 32.500 -0.340 0.000 1.080 151 K HN 0.793 nan 8.250 nan 0.000 0.441 152 N N 0.150 119.023 118.700 0.289 0.000 2.379 152 N HA 0.082 4.822 4.740 -0.000 0.000 0.260 152 N C 0.521 176.290 175.510 0.431 0.000 1.254 152 N CA -0.190 53.059 53.050 0.331 0.000 0.958 152 N CB 0.298 38.945 38.487 0.265 0.000 1.208 152 N HN 0.533 nan 8.380 nan 0.000 0.532 153 A N -0.758 122.274 122.820 0.353 0.000 2.067 153 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 153 A C 1.802 179.555 177.584 0.282 0.000 1.158 153 A CA 0.919 53.162 52.037 0.342 0.000 0.661 153 A CB -0.620 18.508 19.000 0.214 0.000 0.801 153 A HN 0.723 nan 8.150 nan 0.000 0.452 154 E N -0.862 119.497 120.200 0.266 0.000 2.107 154 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 154 E C 1.777 178.426 176.600 0.081 0.000 0.982 154 E CA 0.674 57.205 56.400 0.218 0.000 0.809 154 E CB -0.329 29.570 29.700 0.333 0.000 0.756 154 E HN 0.914 nan 8.360 nan 0.000 0.459 155 W N 0.418 121.594 121.300 -0.207 0.000 2.353 155 W HA -0.225 4.435 4.660 0.000 0.000 0.319 155 W C 1.375 177.675 176.519 -0.365 0.000 1.207 155 W CA 1.084 58.028 57.345 -0.668 0.000 1.291 155 W CB -0.858 28.143 29.460 -0.765 0.000 1.159 155 W HN 0.085 nan 8.180 nan 0.000 0.478 156 W N 0.848 122.153 121.300 0.009 0.000 2.525 156 W HA -0.133 4.527 4.660 -0.000 0.000 0.259 156 W C 1.722 178.155 176.519 -0.144 0.000 1.253 156 W CA 0.868 58.175 57.345 -0.064 0.000 1.262 156 W CB -0.680 28.855 29.460 0.124 0.000 1.122 156 W HN -0.046 nan 8.180 nan 0.000 0.607 157 N N -0.526 118.205 118.700 0.053 0.000 2.336 157 N HA 0.097 4.837 4.740 -0.000 0.000 0.189 157 N C 0.440 175.897 175.510 -0.090 0.000 1.113 157 N CA 0.234 53.292 53.050 0.013 0.000 0.858 157 N CB 0.005 38.523 38.487 0.052 0.000 0.970 157 N HN -0.053 nan 8.380 nan 0.000 0.471 158 M N 0.310 119.765 119.600 -0.243 0.000 2.241 158 M HA 0.139 4.619 4.480 -0.000 0.000 0.335 158 M C 0.724 176.880 176.300 -0.240 0.000 1.122 158 M CA -0.418 54.710 55.300 -0.287 0.000 1.164 158 M CB 0.932 33.230 32.600 -0.504 0.000 1.459 158 M HN 0.077 nan 8.290 nan 0.000 0.461 159 S N 1.544 117.140 115.700 -0.173 0.000 2.576 159 S HA 0.147 4.617 4.470 -0.000 0.000 0.272 159 S C -2.092 172.429 174.600 -0.130 0.000 1.352 159 S CA -1.070 57.061 58.200 -0.115 0.000 1.021 159 S CB 0.324 63.477 63.200 -0.079 0.000 0.887 159 S HN 0.443 nan 8.310 nan 0.000 0.542 160 P HA -0.134 nan 4.420 nan 0.000 0.216 160 P C 1.164 178.464 177.300 0.000 0.000 1.154 160 P CA 1.500 64.605 63.100 0.008 0.000 0.865 160 P CB -0.034 31.682 31.700 0.026 0.000 0.789 161 E N -0.156 120.028 120.200 -0.027 0.000 2.058 161 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 161 E C 1.975 178.524 176.600 -0.085 0.000 0.997 161 E CA 1.387 57.767 56.400 -0.034 0.000 0.801 161 E CB -0.835 28.847 29.700 -0.030 0.000 0.746 161 E HN 0.424 nan 8.360 nan 0.000 0.450 162 E N 0.130 120.249 120.200 -0.135 0.000 2.077 162 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 162 E C 2.129 178.553 176.600 -0.293 0.000 0.989 162 E CA 0.984 57.271 56.400 -0.188 0.000 0.800 162 E CB -0.057 29.519 29.700 -0.205 0.000 0.746 162 E HN 0.166 nan 8.360 nan 0.000 0.452 163 R N 0.125 120.379 120.500 -0.410 0.000 2.119 163 R HA -0.059 4.281 4.340 -0.000 0.000 0.222 163 R C 2.425 178.402 176.300 -0.538 0.000 1.088 163 R CA 0.494 56.197 56.100 -0.662 0.000 0.984 163 R CB -0.291 29.504 30.300 -0.842 0.000 0.884 163 R HN 0.113 nan 8.270 nan 0.000 0.447 164 L N 2.305 123.361 121.223 -0.279 0.000 1.994 164 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 164 L C 2.323 179.112 176.870 -0.135 0.000 1.071 164 L CA 1.976 56.723 54.840 -0.155 0.000 0.745 164 L CB -0.598 41.511 42.059 0.083 0.000 0.892 164 L HN 0.035 nan 8.230 nan 0.000 0.431 165 K N -0.963 119.379 120.400 -0.097 0.000 2.074 165 K HA -0.227 4.092 4.320 -0.000 0.000 0.209 165 K C 1.848 178.414 176.600 -0.058 0.000 1.048 165 K CA 1.873 58.125 56.287 -0.059 0.000 0.926 165 K CB -0.281 32.192 32.500 -0.045 0.000 0.713 165 K HN 0.326 nan 8.250 nan 0.000 0.444 166 E N 0.196 120.344 120.200 -0.087 0.000 2.152 166 E HA -0.088 4.261 4.350 -0.000 0.000 0.192 166 E C 1.966 178.561 176.600 -0.008 0.000 0.983 166 E CA 0.968 57.369 56.400 0.001 0.000 0.818 166 E CB -0.069 29.703 29.700 0.119 0.000 0.758 166 E HN 0.429 nan 8.360 nan 0.000 0.467 167 M N 0.191 119.708 119.600 -0.138 0.000 2.349 167 M HA -0.018 4.462 4.480 -0.000 0.000 0.266 167 M C 1.779 178.072 176.300 -0.011 0.000 1.076 167 M CA 0.925 56.128 55.300 -0.161 0.000 1.126 167 M CB -0.691 31.642 32.600 -0.446 0.000 1.392 167 M HN 0.091 nan 8.290 nan 0.000 0.440 168 E N -0.152 120.042 120.200 -0.010 0.000 2.153 168 E HA -0.131 4.219 4.350 -0.000 0.000 0.194 168 E C 2.122 178.756 176.600 0.057 0.000 0.988 168 E CA 1.016 57.438 56.400 0.038 0.000 0.811 168 E CB 0.039 29.753 29.700 0.025 0.000 0.746 168 E HN 0.230 nan 8.360 nan 0.000 0.466 169 V N 0.417 120.361 119.914 0.050 0.000 2.379 169 V HA -0.244 3.876 4.120 -0.000 0.000 0.245 169 V C 2.188 178.330 176.094 0.081 0.000 1.044 169 V CA 2.121 64.452 62.300 0.052 0.000 1.036 169 V CB -0.508 31.337 31.823 0.036 0.000 0.664 169 V HN 0.365 nan 8.190 nan 0.000 0.453 170 H N 0.401 119.465 119.070 -0.011 0.000 2.319 170 H HA -0.195 4.361 4.556 -0.000 0.000 0.297 170 H C 2.327 177.665 175.328 0.016 0.000 1.097 170 H CA 2.410 58.454 56.048 -0.006 0.000 1.285 170 H CB -0.096 29.653 29.762 -0.021 0.000 1.368 170 H HN 0.366 nan 8.280 nan 0.000 0.495 171 T N -0.501 114.193 114.554 0.233 0.000 2.777 171 T HA -0.153 4.197 4.350 -0.000 0.000 0.266 171 T C 1.951 176.702 174.700 0.084 0.000 1.040 171 T CA 1.616 63.823 62.100 0.178 0.000 1.141 171 T CB -0.503 68.466 68.868 0.170 0.000 0.868 171 T HN 0.471 nan 8.240 nan 0.000 0.444 172 T N 2.618 117.212 114.554 0.066 0.000 2.597 172 T HA -0.110 4.240 4.350 -0.000 0.000 0.267 172 T C -0.383 174.345 174.700 0.046 0.000 1.053 172 T CA 1.696 63.826 62.100 0.049 0.000 1.165 172 T CB -1.224 67.666 68.868 0.037 0.000 0.863 172 T HN 0.437 nan 8.240 nan 0.000 0.427 173 P HA 0.000 nan 4.420 nan 0.000 0.229 173 P C 1.516 178.890 177.300 0.124 0.000 1.160 173 P CA 1.188 64.321 63.100 0.055 0.000 0.777 173 P CB -0.375 31.331 31.700 0.011 0.000 0.814 174 T N -2.613 111.981 114.554 0.068 0.000 2.985 174 T HA 0.020 4.370 4.350 -0.000 0.000 0.266 174 T C 2.023 176.843 174.700 0.200 0.000 1.076 174 T CA 0.291 62.462 62.100 0.118 0.000 1.135 174 T CB -1.215 67.662 68.868 0.015 0.000 0.890 174 T HN -0.010 nan 8.240 nan 0.000 0.480 175 L N 1.099 122.400 121.223 0.131 0.000 2.081 175 L HA -0.133 4.207 4.340 -0.000 0.000 0.212 175 L C 3.307 180.222 176.870 0.075 0.000 1.080 175 L CA 1.403 56.304 54.840 0.102 0.000 0.754 175 L CB -0.932 41.169 42.059 0.070 0.000 0.893 175 L HN 0.412 nan 8.230 nan 0.000 0.433 176 A N -0.459 122.393 122.820 0.052 0.000 1.908 176 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 176 A C 1.815 179.298 177.584 -0.169 0.000 1.181 176 A CA 1.519 53.493 52.037 -0.105 0.000 0.627 176 A CB -0.845 18.007 19.000 -0.246 0.000 0.818 176 A HN 0.476 nan 8.150 nan 0.000 0.445 177 Y N -0.036 120.275 120.300 0.019 0.000 2.502 177 Y HA 0.205 4.755 4.550 -0.000 0.000 0.295 177 Y C 1.645 177.597 175.900 0.088 0.000 1.193 177 Y CA -0.101 58.023 58.100 0.042 0.000 1.295 177 Y CB -0.325 38.153 38.460 0.031 0.000 1.059 177 Y HN 0.186 nan 8.280 nan 0.000 0.514 178 L N -0.383 120.944 121.223 0.172 0.000 2.261 178 L HA -0.179 4.161 4.340 -0.000 0.000 0.216 178 L C 2.039 178.985 176.870 0.126 0.000 1.114 178 L CA 1.008 55.944 54.840 0.160 0.000 0.777 178 L CB -0.450 41.678 42.059 0.116 0.000 0.910 178 L HN 0.302 nan 8.230 nan 0.000 0.440 179 V N -4.929 115.001 119.914 0.027 0.000 3.541 179 V HA 0.112 4.232 4.120 -0.000 0.000 0.267 179 V C 1.404 177.340 176.094 -0.264 0.000 1.213 179 V CA 1.019 63.262 62.300 -0.096 0.000 1.149 179 V CB -0.088 31.663 31.823 -0.122 0.000 0.822 179 V HN 0.340 nan 8.190 nan 0.000 0.462 180 N N -0.538 118.139 118.700 -0.039 0.000 2.430 180 N HA 0.273 5.013 4.740 -0.000 0.000 0.235 180 N C -0.176 175.543 175.510 0.348 0.000 1.108 180 N CA 0.651 53.719 53.050 0.030 0.000 0.834 180 N CB 1.768 40.339 38.487 0.140 0.000 1.430 180 N HN 0.350 nan 8.380 nan 0.000 0.463 181 V N 1.461 121.652 119.914 0.460 0.000 2.686 181 V HA 0.419 4.539 4.120 -0.000 0.000 0.306 181 V C -0.727 175.617 176.094 0.416 0.000 1.065 181 V CA -0.935 61.634 62.300 0.447 0.000 0.894 181 V CB 2.359 34.435 31.823 0.422 0.000 1.004 181 V HN -0.068 nan 8.190 nan 0.000 0.424 182 K N 4.008 124.572 120.400 0.273 0.000 2.138 182 K HA 0.777 5.097 4.320 -0.000 0.000 0.263 182 K C -0.394 176.329 176.600 0.205 0.000 0.965 182 K CA -0.779 55.611 56.287 0.171 0.000 0.868 182 K CB 1.876 34.364 32.500 -0.019 0.000 1.083 182 K HN 0.798 nan 8.250 nan 0.000 0.443 183 R N 1.084 121.678 120.500 0.157 0.000 2.750 183 R HA 0.559 4.899 4.340 -0.000 0.000 0.281 183 R C -1.156 175.122 176.300 -0.037 0.000 0.972 183 R CA -1.188 54.921 56.100 0.014 0.000 0.912 183 R CB 1.854 32.252 30.300 0.163 0.000 1.187 183 R HN 0.381 nan 8.270 nan 0.000 0.464 184 K N 1.879 122.184 120.400 -0.159 0.000 2.523 184 K HA 0.398 4.718 4.320 -0.000 0.000 0.257 184 K C -1.942 174.522 176.600 -0.226 0.000 0.932 184 K CA -0.997 55.211 56.287 -0.132 0.000 0.812 184 K CB 2.080 34.537 32.500 -0.071 0.000 1.326 184 K HN 0.509 nan 8.250 nan 0.000 0.433 185 L N 4.558 125.599 121.223 -0.304 0.000 2.319 185 L HA 0.487 4.827 4.340 -0.000 0.000 0.281 185 L C -1.893 174.735 176.870 -0.403 0.000 1.005 185 L CA -0.196 54.485 54.840 -0.265 0.000 0.828 185 L CB 0.707 42.646 42.059 -0.201 0.000 1.227 185 L HN 0.560 nan 8.230 nan 0.000 0.415 186 Y N 2.994 123.257 120.300 -0.062 0.000 2.420 186 Y HA 0.557 5.107 4.550 -0.000 0.000 0.334 186 Y C -0.239 175.633 175.900 -0.047 0.000 1.094 186 Y CA -0.396 57.701 58.100 -0.004 0.000 1.126 186 Y CB 1.413 39.937 38.460 0.106 0.000 1.217 186 Y HN 0.568 nan 8.280 nan 0.000 0.462 187 H N -0.498 118.760 119.070 0.312 0.000 2.457 187 H HA 0.437 4.993 4.556 -0.000 0.000 0.335 187 H C -0.149 175.252 175.328 0.122 0.000 1.115 187 H CA -0.343 55.853 56.048 0.247 0.000 1.219 187 H CB 1.745 31.631 29.762 0.208 0.000 1.471 187 H HN 0.649 nan 8.280 nan 0.000 0.491 188 S N 0.649 116.404 115.700 0.091 0.000 2.728 188 S HA 0.047 4.517 4.470 -0.000 0.000 0.257 188 S C 0.072 174.653 174.600 -0.032 0.000 1.060 188 S CA -0.257 57.965 58.200 0.037 0.000 1.126 188 S CB 0.637 63.846 63.200 0.015 0.000 1.099 188 S HN 0.612 nan 8.310 nan 0.000 0.617 189 T N 2.194 116.686 114.554 -0.105 0.000 2.829 189 T HA 0.405 4.755 4.350 -0.000 0.000 0.293 189 T C 1.390 176.029 174.700 -0.102 0.000 0.970 189 T CA 1.082 63.090 62.100 -0.154 0.000 1.168 189 T CB 0.542 69.238 68.868 -0.286 0.000 0.911 189 T HN 0.540 nan 8.240 nan 0.000 0.535 190 G N 2.569 111.322 108.800 -0.079 0.000 2.267 190 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.257 190 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.257 190 G C 0.827 175.720 174.900 -0.012 0.000 0.998 190 G CA 0.380 45.451 45.100 -0.049 0.000 0.620 190 G HN 0.654 nan 8.290 nan 0.000 0.529 191 L N -0.663 120.565 121.223 0.009 0.000 2.416 191 L HA 0.439 4.779 4.340 -0.000 0.000 0.216 191 L C 0.916 177.803 176.870 0.029 0.000 1.098 191 L CA 0.825 55.689 54.840 0.041 0.000 0.840 191 L CB 0.156 42.272 42.059 0.095 0.000 0.981 191 L HN 0.266 nan 8.230 nan 0.000 0.462 192 D N -2.244 118.164 120.400 0.012 0.000 2.713 192 D HA 0.123 4.763 4.640 -0.000 0.000 0.306 192 D C -1.211 175.085 176.300 -0.006 0.000 1.299 192 D CA -0.570 53.434 54.000 0.006 0.000 0.823 192 D CB 1.235 42.046 40.800 0.018 0.000 1.353 192 D HN -0.213 nan 8.370 nan 0.000 0.447 193 D N 0.763 121.160 120.400 -0.005 0.000 2.934 193 D HA 0.252 4.892 4.640 -0.000 0.000 0.237 193 D C -0.434 175.866 176.300 -0.000 0.000 1.158 193 D CA 0.681 54.680 54.000 -0.003 0.000 0.971 193 D CB -0.046 40.753 40.800 -0.001 0.000 1.123 193 D HN 0.179 nan 8.370 nan 0.000 0.467 194 T N -0.995 113.552 114.554 -0.012 0.000 2.927 194 T HA 0.028 4.377 4.350 -0.000 0.000 0.350 194 T C -0.274 174.374 174.700 -0.086 0.000 1.746 194 T CA -0.604 61.487 62.100 -0.014 0.000 1.081 194 T CB 1.416 70.281 68.868 -0.004 0.000 1.551 194 T HN -0.217 nan 8.240 nan 0.000 0.489 195 D N 0.772 121.074 120.400 -0.163 0.000 2.213 195 D HA 0.276 4.916 4.640 -0.000 0.000 0.205 195 D C 0.127 175.808 176.300 -1.031 0.000 0.961 195 D CA 1.282 54.943 54.000 -0.565 0.000 0.853 195 D CB 0.193 40.661 40.800 -0.553 0.000 0.967 195 D HN 0.412 nan 8.370 nan 0.000 0.496 196 F N -0.682 119.347 119.950 0.132 0.000 2.626 196 F HA 0.487 5.014 4.527 -0.000 0.000 0.311 196 F C -0.530 175.277 175.800 0.012 0.000 1.088 196 F CA -1.071 56.966 58.000 0.062 0.000 0.949 196 F CB 1.560 40.583 39.000 0.037 0.000 1.322 196 F HN -0.415 nan 8.300 nan 0.000 0.461 197 I N 1.256 121.944 120.570 0.196 0.000 2.418 197 I HA 0.472 4.641 4.170 -0.000 0.000 0.287 197 I C -0.604 175.541 176.117 0.048 0.000 1.008 197 I CA -0.512 60.799 61.300 0.018 0.000 1.104 197 I CB 2.258 40.177 38.000 -0.135 0.000 1.264 197 I HN 0.675 nan 8.210 nan 0.000 0.438 198 T N 2.357 116.896 114.554 -0.024 0.000 2.823 198 T HA 0.551 4.901 4.350 -0.000 0.000 0.279 198 T C -0.993 173.581 174.700 -0.209 0.000 0.998 198 T CA -0.732 61.316 62.100 -0.086 0.000 0.994 198 T CB 1.539 70.467 68.868 0.100 0.000 0.960 198 T HN 0.406 nan 8.240 nan 0.000 0.448 199 Y N 2.755 122.702 120.300 -0.589 0.000 2.361 199 Y HA 0.665 5.214 4.550 -0.000 0.000 0.337 199 Y C -2.032 173.402 175.900 -0.777 0.000 0.965 199 Y CA -1.851 56.020 58.100 -0.382 0.000 1.091 199 Y CB 1.195 39.692 38.460 0.062 0.000 1.182 199 Y HN 0.734 nan 8.280 nan 0.000 0.450 200 F N 3.020 122.557 119.950 -0.690 0.000 2.588 200 F HA 0.570 5.097 4.527 -0.000 0.000 0.314 200 F C -0.675 174.759 175.800 -0.610 0.000 1.069 200 F CA -0.991 56.714 58.000 -0.493 0.000 0.931 200 F CB 2.242 41.038 39.000 -0.340 0.000 1.260 200 F HN 0.361 nan 8.300 nan 0.000 0.465 201 E N 0.661 120.780 120.200 -0.136 0.000 2.234 201 E HA 0.613 4.963 4.350 -0.000 0.000 0.266 201 E C -1.107 175.492 176.600 -0.002 0.000 0.877 201 E CA -0.795 55.540 56.400 -0.107 0.000 0.758 201 E CB 2.721 32.377 29.700 -0.074 0.000 1.170 201 E HN 0.560 nan 8.360 nan 0.000 0.415 202 T N 0.828 115.399 114.554 0.028 0.000 2.840 202 T HA 0.145 4.495 4.350 -0.000 0.000 0.317 202 T C -0.929 173.896 174.700 0.209 0.000 1.401 202 T CA -0.458 61.737 62.100 0.158 0.000 1.028 202 T CB 1.634 70.572 68.868 0.117 0.000 1.317 202 T HN 0.415 nan 8.240 nan 0.000 0.495 203 D N 0.648 121.196 120.400 0.247 0.000 2.379 203 D HA 0.213 4.853 4.640 -0.000 0.000 0.208 203 D C -0.337 176.112 176.300 0.248 0.000 1.065 203 D CA 0.082 54.224 54.000 0.237 0.000 0.848 203 D CB 0.467 41.365 40.800 0.163 0.000 0.949 203 D HN 0.371 nan 8.370 nan 0.000 0.509 204 D N 0.471 120.988 120.400 0.195 0.000 2.438 204 D HA 0.135 4.775 4.640 -0.000 0.000 0.257 204 D C 1.100 177.468 176.300 0.113 0.000 1.148 204 D CA -0.293 53.790 54.000 0.139 0.000 0.902 204 D CB 0.602 41.474 40.800 0.119 0.000 1.062 204 D HN 0.060 nan 8.370 nan 0.000 0.518 205 L N 1.647 122.887 121.223 0.028 0.000 2.291 205 L HA -0.073 4.267 4.340 -0.000 0.000 0.214 205 L C 1.980 178.868 176.870 0.031 0.000 1.120 205 L CA 0.778 55.603 54.840 -0.024 0.000 0.799 205 L CB -0.121 41.807 42.059 -0.217 0.000 0.925 205 L HN 0.322 nan 8.230 nan 0.000 0.446 206 T N 0.038 114.611 114.554 0.032 0.000 2.737 206 T HA -0.136 4.214 4.350 -0.000 0.000 0.265 206 T C 2.103 176.846 174.700 0.072 0.000 1.038 206 T CA 1.301 63.422 62.100 0.034 0.000 1.144 206 T CB -0.160 68.723 68.868 0.026 0.000 0.866 206 T HN 0.439 nan 8.240 nan 0.000 0.434 207 A N 1.172 124.068 122.820 0.126 0.000 1.892 207 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 207 A C 2.027 179.721 177.584 0.182 0.000 1.188 207 A CA 1.582 53.762 52.037 0.238 0.000 0.631 207 A CB -1.092 18.070 19.000 0.270 0.000 0.822 207 A HN 0.460 nan 8.150 nan 0.000 0.447 208 F N 1.427 121.358 119.950 -0.033 0.000 2.171 208 F HA -0.190 4.337 4.527 -0.000 0.000 0.300 208 F C 2.189 177.843 175.800 -0.243 0.000 1.090 208 F CA 1.756 59.647 58.000 -0.183 0.000 1.293 208 F CB -0.335 38.553 39.000 -0.188 0.000 1.013 208 F HN 0.434 nan 8.300 nan 0.000 0.486 209 N N 0.274 118.914 118.700 -0.099 0.000 2.084 209 N HA -0.242 4.498 4.740 -0.000 0.000 0.190 209 N C 1.589 176.954 175.510 -0.241 0.000 1.030 209 N CA 1.565 54.508 53.050 -0.179 0.000 0.849 209 N CB -0.385 38.056 38.487 -0.076 0.000 1.012 209 N HN 0.297 nan 8.380 nan 0.000 0.423 210 N N 1.300 119.909 118.700 -0.152 0.000 2.149 210 N HA -0.164 4.576 4.740 -0.000 0.000 0.188 210 N C 1.843 177.160 175.510 -0.322 0.000 1.019 210 N CA 0.644 53.621 53.050 -0.122 0.000 0.857 210 N CB -0.444 38.082 38.487 0.065 0.000 0.997 210 N HN 0.332 nan 8.380 nan 0.000 0.426 211 L N 0.834 121.631 121.223 -0.710 0.000 2.005 211 L HA -0.012 4.328 4.340 -0.000 0.000 0.207 211 L C 2.105 178.555 176.870 -0.700 0.000 1.072 211 L CA 1.530 55.724 54.840 -1.077 0.000 0.744 211 L CB -0.620 40.573 42.059 -1.444 0.000 0.895 211 L HN 0.012 nan 8.230 nan 0.000 0.433 212 M N -0.832 118.311 119.600 -0.761 0.000 2.202 212 M HA -0.182 4.298 4.480 -0.000 0.000 0.262 212 M C 2.339 178.516 176.300 -0.205 0.000 1.063 212 M CA 1.608 56.586 55.300 -0.537 0.000 1.097 212 M CB -1.012 31.178 32.600 -0.684 0.000 1.382 212 M HN 0.357 nan 8.290 nan 0.000 0.413 213 L N -0.987 120.106 121.223 -0.216 0.000 2.093 213 L HA -0.176 4.163 4.340 -0.000 0.000 0.208 213 L C 2.481 179.301 176.870 -0.084 0.000 1.085 213 L CA 0.813 55.596 54.840 -0.096 0.000 0.755 213 L CB -0.567 41.438 42.059 -0.091 0.000 0.904 213 L HN 0.228 nan 8.230 nan 0.000 0.435 214 S N -0.094 115.522 115.700 -0.139 0.000 2.383 214 S HA -0.142 4.328 4.470 -0.000 0.000 0.229 214 S C 1.761 176.302 174.600 -0.099 0.000 1.030 214 S CA 1.129 59.262 58.200 -0.111 0.000 1.002 214 S CB -0.142 62.972 63.200 -0.143 0.000 0.829 214 S HN 0.180 nan 8.310 nan 0.000 0.467 215 L N 0.857 122.017 121.223 -0.105 0.000 2.341 215 L HA 0.276 4.616 4.340 -0.000 0.000 0.214 215 L C 2.390 179.255 176.870 -0.007 0.000 1.115 215 L CA 0.742 55.553 54.840 -0.049 0.000 0.820 215 L CB -1.503 40.547 42.059 -0.015 0.000 0.944 215 L HN 0.272 nan 8.230 nan 0.000 0.452 216 A N -1.221 121.617 122.820 0.030 0.000 2.066 216 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 216 A C 2.024 179.530 177.584 -0.130 0.000 1.157 216 A CA 0.973 52.974 52.037 -0.060 0.000 0.670 216 A CB -0.259 18.788 19.000 0.079 0.000 0.804 216 A HN 0.505 nan 8.150 nan 0.000 0.453 217 Q N -0.445 119.303 119.800 -0.086 0.000 2.319 217 Q HA 0.191 4.531 4.340 -0.000 0.000 0.202 217 Q C 0.222 176.173 176.000 -0.082 0.000 0.896 217 Q CA 0.143 55.898 55.803 -0.081 0.000 0.942 217 Q CB 0.591 29.295 28.738 -0.056 0.000 1.083 217 Q HN 0.619 nan 8.270 nan 0.000 0.510 218 V N -2.352 117.508 119.914 -0.090 0.000 2.834 218 V HA 0.292 4.412 4.120 -0.000 0.000 0.313 218 V C 1.021 177.055 176.094 -0.100 0.000 1.060 218 V CA -0.859 61.399 62.300 -0.070 0.000 0.989 218 V CB 1.850 33.652 31.823 -0.035 0.000 1.041 218 V HN 0.002 nan 8.190 nan 0.000 0.459 219 K N 1.115 121.481 120.400 -0.057 0.000 2.127 219 K HA -0.258 4.062 4.320 -0.000 0.000 0.208 219 K C 1.918 178.492 176.600 -0.043 0.000 1.047 219 K CA 2.388 58.643 56.287 -0.053 0.000 0.927 219 K CB -0.205 32.318 32.500 0.039 0.000 0.716 219 K HN 0.974 nan 8.250 nan 0.000 0.450 220 E N 0.524 120.729 120.200 0.008 0.000 2.267 220 E HA -0.280 4.070 4.350 -0.000 0.000 0.197 220 E C 1.674 178.027 176.600 -0.412 0.000 0.998 220 E CA 1.225 57.613 56.400 -0.021 0.000 0.830 220 E CB -0.261 29.352 29.700 -0.146 0.000 0.751 220 E HN 0.496 nan 8.360 nan 0.000 0.491 221 N N 0.453 118.859 118.700 -0.489 0.000 2.223 221 N HA -0.155 4.585 4.740 -0.000 0.000 0.185 221 N C 1.565 176.654 175.510 -0.701 0.000 1.016 221 N CA 0.760 53.351 53.050 -0.765 0.000 0.863 221 N CB 0.044 38.191 38.487 -0.567 0.000 0.983 221 N HN 0.131 nan 8.380 nan 0.000 0.429 222 K N -0.359 119.680 120.400 -0.602 0.000 2.281 222 K HA -0.136 4.184 4.320 -0.000 0.000 0.203 222 K C 0.815 176.971 176.600 -0.740 0.000 1.046 222 K CA 1.099 56.976 56.287 -0.683 0.000 0.938 222 K CB -0.076 31.925 32.500 -0.832 0.000 0.737 222 K HN 0.289 nan 8.250 nan 0.000 0.458 223 F N -0.559 119.186 119.950 -0.341 0.000 2.727 223 F HA 0.081 4.608 4.527 -0.000 0.000 0.302 223 F C 0.585 176.279 175.800 -0.177 0.000 1.097 223 F CA -0.346 57.524 58.000 -0.218 0.000 1.330 223 F CB 0.019 38.922 39.000 -0.162 0.000 1.084 223 F HN -0.075 nan 8.300 nan 0.000 0.578 224 H N 0.917 119.911 119.070 -0.126 0.000 2.848 224 H HA 0.168 4.724 4.556 -0.000 0.000 0.317 224 H C 1.244 176.549 175.328 -0.038 0.000 1.046 224 H CA -0.134 55.840 56.048 -0.124 0.000 1.470 224 H CB 1.575 31.137 29.762 -0.333 0.000 1.483 224 H HN 0.094 nan 8.280 nan 0.000 0.548 225 V N 1.389 121.404 119.914 0.168 0.000 3.661 225 V HA 0.322 4.442 4.120 -0.000 0.000 0.271 225 V C 0.805 176.970 176.094 0.118 0.000 1.315 225 V CA 0.181 62.554 62.300 0.122 0.000 1.072 225 V CB 0.143 32.038 31.823 0.120 0.000 0.830 225 V HN 0.519 nan 8.190 nan 0.000 0.443 226 R N -0.766 119.816 120.500 0.138 0.000 2.548 226 R HA 0.434 4.774 4.340 -0.000 0.000 0.280 226 R C -2.449 173.956 176.300 0.176 0.000 1.061 226 R CA -0.521 55.657 56.100 0.130 0.000 0.915 226 R CB 2.052 32.408 30.300 0.094 0.000 1.210 226 R HN 0.283 nan 8.270 nan 0.000 0.442 227 W N 5.279 126.525 121.300 -0.090 0.000 1.169 227 W HA 0.421 5.081 4.660 0.000 0.000 0.318 227 W C -0.504 175.955 176.519 -0.099 0.000 0.906 227 W CA 0.738 57.980 57.345 -0.171 0.000 1.379 227 W CB 0.613 29.945 29.460 -0.213 0.000 1.491 227 W HN 1.046 nan 8.180 nan 0.000 0.459 228 G N 0.531 109.292 108.800 -0.065 0.000 2.295 228 G HA2 0.172 4.132 3.960 -0.000 0.000 0.195 228 G HA3 0.172 4.132 3.960 -0.000 0.000 0.195 228 G C 0.182 175.057 174.900 -0.041 0.000 1.269 228 G CA -0.122 44.922 45.100 -0.092 0.000 1.170 228 G HN 0.839 nan 8.290 nan 0.000 0.511 229 S N 0.885 116.564 115.700 -0.035 0.000 3.356 229 S HA -0.085 4.385 4.470 -0.000 0.000 0.376 229 S C -2.014 172.568 174.600 -0.030 0.000 0.924 229 S CA 1.412 59.601 58.200 -0.019 0.000 1.316 229 S CB -1.360 61.846 63.200 0.010 0.000 0.922 229 S HN 0.943 nan 8.310 nan 0.000 0.553 230 P HA 0.488 nan 4.420 nan 0.000 0.296 230 P C -0.573 176.661 177.300 -0.110 0.000 1.310 230 P CA -0.590 62.467 63.100 -0.072 0.000 0.900 230 P CB 1.025 32.680 31.700 -0.075 0.000 1.111 231 T N 1.653 116.141 114.554 -0.110 0.000 2.723 231 T HA 0.326 4.676 4.350 -0.000 0.000 0.297 231 T C 0.025 174.642 174.700 -0.138 0.000 0.925 231 T CA 0.189 62.206 62.100 -0.137 0.000 1.030 231 T CB -0.474 68.311 68.868 -0.138 0.000 0.905 231 T HN 0.279 nan 8.240 nan 0.000 0.502 232 T N 4.861 119.306 114.554 -0.182 0.000 2.756 232 T HA 0.526 4.876 4.350 -0.000 0.000 0.290 232 T C -0.585 174.022 174.700 -0.156 0.000 0.985 232 T CA -0.709 61.270 62.100 -0.202 0.000 0.955 232 T CB 0.717 69.361 68.868 -0.374 0.000 0.930 232 T HN 0.392 nan 8.240 nan 0.000 0.451 233 L N 3.121 124.303 121.223 -0.068 0.000 2.406 233 L HA 0.858 5.198 4.340 -0.000 0.000 0.270 233 L C -0.198 176.716 176.870 0.072 0.000 0.982 233 L CA 0.021 54.840 54.840 -0.035 0.000 0.843 233 L CB 0.986 42.992 42.059 -0.089 0.000 1.225 233 L HN 0.724 nan 8.230 nan 0.000 0.412 234 G N 1.814 110.718 108.800 0.173 0.000 3.166 234 G HA2 0.615 4.575 3.960 -0.000 0.000 0.267 234 G HA3 0.615 4.575 3.960 -0.000 0.000 0.267 234 G C -1.279 173.776 174.900 0.258 0.000 1.256 234 G CA -0.507 44.741 45.100 0.246 0.000 0.859 234 G HN 0.460 nan 8.290 nan 0.000 0.590 235 T N 0.546 115.232 114.554 0.220 0.000 2.848 235 T HA 0.504 4.854 4.350 -0.000 0.000 0.285 235 T C -0.234 174.447 174.700 -0.031 0.000 0.995 235 T CA -0.214 61.932 62.100 0.078 0.000 0.970 235 T CB 0.854 69.798 68.868 0.127 0.000 0.976 235 T HN 0.324 nan 8.240 nan 0.000 0.441 236 I N 5.881 126.315 120.570 -0.227 0.000 2.416 236 I HA 0.329 4.499 4.170 -0.000 0.000 0.288 236 I C 0.451 176.215 176.117 -0.589 0.000 1.051 236 I CA -0.125 61.046 61.300 -0.214 0.000 1.375 236 I CB 0.247 38.187 38.000 -0.099 0.000 1.407 236 I HN 0.548 nan 8.210 nan 0.000 0.516 237 H N 2.856 121.853 119.070 -0.122 0.000 2.966 237 H HA 0.249 4.805 4.556 -0.000 0.000 0.330 237 H C -0.516 174.698 175.328 -0.191 0.000 1.292 237 H CA -0.854 55.113 56.048 -0.136 0.000 1.127 237 H CB 1.779 31.469 29.762 -0.119 0.000 1.863 237 H HN 0.542 nan 8.280 nan 0.000 0.543 238 S N 0.944 116.644 115.700 0.001 0.000 2.572 238 S HA 0.053 4.523 4.470 -0.000 0.000 0.279 238 S C -1.873 172.654 174.600 -0.122 0.000 1.341 238 S CA -0.792 57.362 58.200 -0.077 0.000 1.043 238 S CB 1.348 64.519 63.200 -0.048 0.000 0.887 238 S HN 0.330 nan 8.310 nan 0.000 0.516 239 P HA -0.166 nan 4.420 nan 0.000 0.215 239 P C 1.405 178.614 177.300 -0.151 0.000 1.153 239 P CA 1.745 64.729 63.100 -0.193 0.000 0.853 239 P CB -0.099 31.523 31.700 -0.131 0.000 0.788 240 E N -0.483 119.661 120.200 -0.093 0.000 2.110 240 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 240 E C 1.384 177.926 176.600 -0.096 0.000 0.988 240 E CA 1.295 57.650 56.400 -0.074 0.000 0.804 240 E CB -1.085 28.590 29.700 -0.041 0.000 0.745 240 E HN 0.134 nan 8.360 nan 0.000 0.458 241 D N 0.789 121.125 120.400 -0.107 0.000 2.144 241 D HA -0.102 4.538 4.640 -0.000 0.000 0.199 241 D C 2.129 178.299 176.300 -0.216 0.000 0.984 241 D CA 0.974 54.886 54.000 -0.146 0.000 0.834 241 D CB -0.102 40.613 40.800 -0.142 0.000 0.955 241 D HN 0.116 nan 8.370 nan 0.000 0.465 242 V N 1.605 121.387 119.914 -0.219 0.000 2.233 242 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 242 V C 2.466 178.424 176.094 -0.226 0.000 1.050 242 V CA 1.127 63.285 62.300 -0.237 0.000 1.010 242 V CB -0.329 31.329 31.823 -0.275 0.000 0.637 242 V HN 0.193 nan 8.190 nan 0.000 0.444 243 I N -0.248 120.178 120.570 -0.239 0.000 2.226 243 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 243 I C 2.438 178.517 176.117 -0.064 0.000 1.100 243 I CA 1.683 62.871 61.300 -0.188 0.000 1.374 243 I CB -1.284 36.627 38.000 -0.150 0.000 1.057 243 I HN 0.378 nan 8.210 nan 0.000 0.413 244 K N 0.853 121.212 120.400 -0.068 0.000 2.063 244 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 244 K C 2.154 178.740 176.600 -0.024 0.000 1.048 244 K CA 1.653 57.920 56.287 -0.034 0.000 0.928 244 K CB -0.112 32.355 32.500 -0.055 0.000 0.713 244 K HN 0.317 nan 8.250 nan 0.000 0.442 245 A N 0.803 123.582 122.820 -0.069 0.000 2.066 245 A HA -0.047 4.273 4.320 -0.000 0.000 0.218 245 A C 1.890 179.490 177.584 0.027 0.000 1.157 245 A CA 0.898 52.905 52.037 -0.049 0.000 0.670 245 A CB -0.319 18.605 19.000 -0.125 0.000 0.804 245 A HN 0.180 nan 8.150 nan 0.000 0.453 246 L N -1.089 120.160 121.223 0.044 0.000 2.395 246 L HA -0.055 4.285 4.340 -0.000 0.000 0.218 246 L C 2.874 179.968 176.870 0.374 0.000 1.130 246 L CA 0.579 55.507 54.840 0.148 0.000 0.826 246 L CB -0.410 41.654 42.059 0.007 0.000 0.941 246 L HN 0.434 nan 8.230 nan 0.000 0.451 247 A N 0.436 123.423 122.820 0.278 0.000 1.898 247 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 247 A C 0.806 178.447 177.584 0.095 0.000 1.181 247 A CA 1.395 53.596 52.037 0.273 0.000 0.620 247 A CB -0.429 18.646 19.000 0.126 0.000 0.819 247 A HN 0.482 nan 8.150 nan 0.000 0.442 248 D N 0.000 120.444 120.400 0.073 0.000 6.856 248 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 248 D CA 0.000 54.007 54.000 0.011 0.000 0.868 248 D CB 0.000 40.800 40.800 0.000 0.000 0.688 248 D HN 0.000 nan 8.370 nan 0.000 0.683