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 1cfm_1_A DATA FIRST_RESID 1 DATA SEQUENCE YPVFAQQNYA NPREANGRIV CANCHLAQKA VEIEVPQAVL PDTVFEAVIE DATA SEQUENCE LPYDKQVKQV LANGKKGDLN VGMVLILPEG FELAPPDRVP AEIKEKVGNL DATA SEQUENCE YYQPYSPEQK NILVVGPVPG KKYSEMVVPI LSPDPAKNKN VSYLKYPIYF DATA SEQUENCE GGNRGRGQVY PDGKKSNNTI YNASAAGKIV AITALSEKKG GFEVSIEKAN DATA SEQUENCE GEVVVDKIPA GPDLIVKEGQ TVQADQPLTN NPNVGGFGQA ETEIVLQNPA DATA SEQUENCE R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.844 175.900 -0.093 0.000 1.272 1 Y CA 0.000 57.927 58.100 -0.289 0.000 1.940 1 Y CB 0.000 38.164 38.460 -0.494 0.000 1.050 2 P HA -0.162 nan 4.420 nan 0.000 0.219 2 P C 1.554 178.920 177.300 0.110 0.000 1.146 2 P CA 1.561 64.739 63.100 0.129 0.000 0.808 2 P CB 0.374 32.146 31.700 0.120 0.000 0.779 3 V N -1.586 118.371 119.914 0.072 0.000 2.626 3 V HA -0.203 3.918 4.120 0.000 0.000 0.252 3 V C 1.747 177.983 176.094 0.237 0.000 1.067 3 V CA 1.652 63.989 62.300 0.062 0.000 1.081 3 V CB -1.094 30.723 31.823 -0.010 0.000 0.686 3 V HN -0.058 nan 8.190 nan 0.000 0.468 4 F N 0.872 120.912 119.950 0.150 0.000 2.206 4 F HA 0.082 4.609 4.527 0.000 0.000 0.298 4 F C 2.456 178.354 175.800 0.162 0.000 1.090 4 F CA 0.809 58.892 58.000 0.139 0.000 1.323 4 F CB -1.518 37.561 39.000 0.131 0.000 1.028 4 F HN 0.261 nan 8.300 nan 0.000 0.492 5 A N -0.148 122.892 122.820 0.367 0.000 1.855 5 A HA -0.212 4.108 4.320 0.000 0.000 0.215 5 A C 2.171 179.972 177.584 0.362 0.000 1.191 5 A CA 1.502 53.773 52.037 0.391 0.000 0.613 5 A CB -0.879 18.300 19.000 0.298 0.000 0.829 5 A HN 0.395 nan 8.150 nan 0.000 0.442 6 Q N -0.525 119.306 119.800 0.052 0.000 2.061 6 Q HA -0.251 4.089 4.340 0.000 0.000 0.204 6 Q C 2.192 178.159 176.000 -0.055 0.000 0.984 6 Q CA 1.915 57.541 55.803 -0.296 0.000 0.846 6 Q CB -0.239 28.246 28.738 -0.423 0.000 0.902 6 Q HN 0.775 nan 8.270 nan 0.000 0.421 7 Q N -0.357 119.468 119.800 0.042 0.000 2.378 7 Q HA -0.006 4.335 4.340 0.000 0.000 0.205 7 Q C 0.864 176.866 176.000 0.004 0.000 0.954 7 Q CA 0.552 56.376 55.803 0.034 0.000 0.901 7 Q CB 0.326 29.109 28.738 0.076 0.000 0.981 7 Q HN 0.367 nan 8.270 nan 0.000 0.483 8 N N -1.108 117.606 118.700 0.023 0.000 2.159 8 N HA 0.088 4.828 4.740 0.000 0.000 0.217 8 N C -1.038 174.199 175.510 -0.454 0.000 1.223 8 N CA 0.256 53.181 53.050 -0.208 0.000 0.896 8 N CB 1.049 39.369 38.487 -0.278 0.000 1.064 8 N HN 0.098 nan 8.380 nan 0.000 0.518 9 Y N -0.356 120.002 120.300 0.097 0.000 2.361 9 Y HA 0.468 5.018 4.550 0.000 0.000 0.328 9 Y C 0.712 176.742 175.900 0.216 0.000 1.044 9 Y CA -0.933 57.243 58.100 0.127 0.000 1.085 9 Y CB 1.537 40.072 38.460 0.126 0.000 1.194 9 Y HN -0.139 nan 8.280 nan 0.000 0.438 10 A N 2.016 124.999 122.820 0.272 0.000 1.929 10 A HA -0.088 4.232 4.320 0.000 0.000 0.216 10 A C 0.742 178.491 177.584 0.275 0.000 1.176 10 A CA 1.224 53.415 52.037 0.258 0.000 0.628 10 A CB -0.064 19.019 19.000 0.138 0.000 0.816 10 A HN 0.586 nan 8.150 nan 0.000 0.444 11 N N -0.439 118.364 118.700 0.171 0.000 2.443 11 N HA 0.264 5.005 4.740 0.000 0.000 0.269 11 N C -2.349 173.118 175.510 -0.072 0.000 0.985 11 N CA -1.930 51.121 53.050 0.002 0.000 0.921 11 N CB 1.997 40.483 38.487 -0.002 0.000 1.195 11 N HN 0.001 nan 8.380 nan 0.000 0.492 12 P HA -0.040 nan 4.420 nan 0.000 0.230 12 P C -0.101 177.065 177.300 -0.222 0.000 1.158 12 P CA 0.538 63.449 63.100 -0.314 0.000 0.769 12 P CB 0.731 32.075 31.700 -0.593 0.000 0.807 13 R N 0.897 121.281 120.500 -0.192 0.000 2.360 13 R HA 0.240 4.581 4.340 0.000 0.000 0.318 13 R C -0.115 176.101 176.300 -0.139 0.000 0.950 13 R CA -0.480 55.515 56.100 -0.175 0.000 0.837 13 R CB 1.086 31.247 30.300 -0.231 0.000 1.165 13 R HN -0.024 nan 8.270 nan 0.000 0.458 14 E N 2.209 122.340 120.200 -0.115 0.000 2.371 14 E HA 0.127 4.477 4.350 0.000 0.000 0.257 14 E C 0.952 177.501 176.600 -0.085 0.000 1.134 14 E CA 0.132 56.487 56.400 -0.075 0.000 0.919 14 E CB 0.822 30.489 29.700 -0.054 0.000 1.025 14 E HN 0.743 nan 8.360 nan 0.000 0.438 15 A N 2.758 125.545 122.820 -0.055 0.000 1.896 15 A HA -0.287 4.033 4.320 0.000 0.000 0.220 15 A C 1.710 179.257 177.584 -0.062 0.000 1.206 15 A CA 2.354 54.359 52.037 -0.053 0.000 0.647 15 A CB -0.870 18.113 19.000 -0.028 0.000 0.828 15 A HN 0.775 nan 8.150 nan 0.000 0.455 16 N N -0.595 118.075 118.700 -0.051 0.000 2.571 16 N HA 0.166 4.906 4.740 0.000 0.000 0.189 16 N C 1.032 176.504 175.510 -0.064 0.000 1.154 16 N CA 1.552 54.576 53.050 -0.044 0.000 0.907 16 N CB -0.432 38.039 38.487 -0.027 0.000 0.977 16 N HN 1.091 nan 8.380 nan 0.000 0.449 17 G N 0.161 108.895 108.800 -0.109 0.000 2.176 17 G HA2 -0.310 3.650 3.960 0.000 0.000 0.232 17 G HA3 -0.310 3.650 3.960 0.000 0.000 0.232 17 G C 0.006 174.839 174.900 -0.112 0.000 0.986 17 G CA 0.061 45.066 45.100 -0.158 0.000 0.643 17 G HN 0.635 nan 8.290 nan 0.000 0.522 18 R N 0.693 121.151 120.500 -0.069 0.000 2.389 18 R HA 0.542 4.882 4.340 0.000 0.000 0.295 18 R C 0.391 176.664 176.300 -0.045 0.000 1.075 18 R CA -0.456 55.627 56.100 -0.028 0.000 1.005 18 R CB 0.094 30.385 30.300 -0.016 0.000 0.987 18 R HN 0.285 nan 8.270 nan 0.000 0.452 19 I N 5.925 126.514 120.570 0.031 0.000 2.395 19 I HA -0.028 4.143 4.170 0.000 0.000 0.289 19 I C 1.880 177.915 176.117 -0.136 0.000 1.023 19 I CA -0.455 60.842 61.300 -0.006 0.000 1.350 19 I CB 1.796 39.898 38.000 0.169 0.000 1.409 19 I HN 0.650 nan 8.210 nan 0.000 0.507 20 V N 2.741 122.474 119.914 -0.300 0.000 2.764 20 V HA -0.289 3.831 4.120 0.000 0.000 0.261 20 V C 1.991 177.766 176.094 -0.532 0.000 1.108 20 V CA 1.590 63.564 62.300 -0.543 0.000 1.129 20 V CB -1.505 29.716 31.823 -1.003 0.000 0.701 20 V HN 0.988 nan 8.190 nan 0.000 0.495 21 C N 1.201 120.149 119.300 -0.587 0.000 2.411 21 C HA 0.043 4.503 4.460 0.000 0.000 0.279 21 C C 3.226 177.826 174.990 -0.650 0.000 1.288 21 C CA 0.906 59.481 59.018 -0.738 0.000 1.764 21 C CB -1.877 24.987 27.740 -1.460 0.000 1.974 21 C HN 0.748 nan 8.230 nan 0.000 0.498 22 A N 1.285 123.766 122.820 -0.565 0.000 2.125 22 A HA -0.136 4.184 4.320 0.000 0.000 0.219 22 A C 1.796 179.311 177.584 -0.115 0.000 1.156 22 A CA 1.323 53.275 52.037 -0.142 0.000 0.671 22 A CB -0.493 18.572 19.000 0.108 0.000 0.794 22 A HN 0.691 nan 8.150 nan 0.000 0.459 23 N N -1.014 117.577 118.700 -0.182 0.000 2.512 23 N HA -0.047 4.693 4.740 0.000 0.000 0.183 23 N C 0.896 176.341 175.510 -0.109 0.000 1.073 23 N CA 1.261 54.245 53.050 -0.109 0.000 0.911 23 N CB -0.137 38.303 38.487 -0.078 0.000 0.964 23 N HN 0.577 nan 8.380 nan 0.000 0.447 24 C N -1.737 117.452 119.300 -0.184 0.000 3.685 24 C HA 0.195 4.656 4.460 0.000 0.000 0.513 24 C C 0.383 175.174 174.990 -0.331 0.000 1.448 24 C CA -0.444 58.420 59.018 -0.257 0.000 2.275 24 C CB -0.005 27.548 27.740 -0.312 0.000 3.373 24 C HN 0.312 nan 8.230 nan 0.000 0.627 25 H N 2.400 121.377 119.070 -0.154 0.000 2.702 25 H HA 0.323 4.879 4.556 0.000 0.000 0.252 25 H C 0.935 176.242 175.328 -0.035 0.000 1.493 25 H CA 0.123 56.107 56.048 -0.107 0.000 1.273 25 H CB 0.215 29.896 29.762 -0.134 0.000 1.537 25 H HN 0.444 nan 8.280 nan 0.000 0.547 26 L N 0.615 121.869 121.223 0.052 0.000 2.551 26 L HA 0.076 4.416 4.340 0.000 0.000 0.228 26 L C 1.308 178.214 176.870 0.061 0.000 1.153 26 L CA 0.269 55.133 54.840 0.040 0.000 0.851 26 L CB -0.084 41.973 42.059 -0.004 0.000 0.959 26 L HN 0.311 nan 8.230 nan 0.000 0.451 27 A N 0.463 123.332 122.820 0.082 0.000 2.305 27 A HA 0.394 4.714 4.320 0.000 0.000 0.322 27 A C -0.235 177.394 177.584 0.075 0.000 1.187 27 A CA -0.334 51.740 52.037 0.063 0.000 0.825 27 A CB 0.811 19.840 19.000 0.049 0.000 1.164 27 A HN 0.238 nan 8.150 nan 0.000 0.498 28 Q N 1.709 121.536 119.800 0.046 0.000 2.274 28 Q HA 0.468 4.808 4.340 0.000 0.000 0.256 28 Q C -1.150 174.851 176.000 0.001 0.000 0.927 28 Q CA -0.042 55.774 55.803 0.021 0.000 0.939 28 Q CB 0.560 29.303 28.738 0.008 0.000 1.201 28 Q HN 0.620 nan 8.270 nan 0.000 0.426 29 K N 2.198 122.582 120.400 -0.027 0.000 2.535 29 K HA 0.438 4.758 4.320 0.000 0.000 0.250 29 K C -1.231 175.341 176.600 -0.047 0.000 0.948 29 K CA -0.635 55.640 56.287 -0.020 0.000 0.796 29 K CB 1.944 34.443 32.500 -0.002 0.000 1.216 29 K HN 0.781 nan 8.250 nan 0.000 0.432 30 A N 2.138 124.946 122.820 -0.020 0.000 2.561 30 A HA 0.302 4.622 4.320 0.000 0.000 0.234 30 A C 0.240 177.830 177.584 0.009 0.000 1.055 30 A CA -0.015 52.013 52.037 -0.015 0.000 0.756 30 A CB -0.077 18.925 19.000 0.005 0.000 0.986 30 A HN 0.538 nan 8.150 nan 0.000 0.505 31 V N -0.323 119.605 119.914 0.023 0.000 3.160 31 V HA 0.934 5.054 4.120 0.000 0.000 0.310 31 V C -0.695 175.469 176.094 0.116 0.000 1.181 31 V CA -0.887 61.480 62.300 0.111 0.000 1.047 31 V CB 1.838 33.781 31.823 0.199 0.000 1.068 31 V HN 0.949 nan 8.190 nan 0.000 0.441 32 E N 0.783 121.052 120.200 0.115 0.000 2.383 32 E HA 0.760 5.111 4.350 0.000 0.000 0.275 32 E C -1.457 175.068 176.600 -0.124 0.000 0.918 32 E CA -0.635 55.776 56.400 0.019 0.000 0.764 32 E CB 3.233 32.931 29.700 -0.003 0.000 1.252 32 E HN 0.874 nan 8.360 nan 0.000 0.449 33 I N 0.702 121.181 120.570 -0.152 0.000 2.752 33 I HA 0.385 4.556 4.170 0.000 0.000 0.295 33 I C -1.840 174.192 176.117 -0.142 0.000 1.219 33 I CA -0.346 60.788 61.300 -0.276 0.000 1.030 33 I CB 1.969 39.719 38.000 -0.416 0.000 1.259 33 I HN 0.607 nan 8.210 nan 0.000 0.423 34 E N 6.453 126.578 120.200 -0.125 0.000 2.292 34 E HA 0.673 5.023 4.350 0.000 0.000 0.272 34 E C -1.896 174.687 176.600 -0.029 0.000 0.881 34 E CA -0.671 55.692 56.400 -0.062 0.000 0.754 34 E CB 2.643 32.318 29.700 -0.041 0.000 1.201 34 E HN 0.498 nan 8.360 nan 0.000 0.425 35 V N 0.429 120.347 119.914 0.006 0.000 3.114 35 V HA 0.671 4.791 4.120 0.000 0.000 0.308 35 V C -2.754 173.362 176.094 0.036 0.000 1.168 35 V CA -2.295 60.058 62.300 0.088 0.000 1.015 35 V CB 1.119 33.033 31.823 0.151 0.000 1.050 35 V HN 0.580 nan 8.190 nan 0.000 0.433 36 P HA 0.227 nan 4.420 nan 0.000 0.268 36 P C 0.472 177.730 177.300 -0.071 0.000 1.208 36 P CA 0.031 63.117 63.100 -0.023 0.000 0.777 36 P CB 0.415 32.093 31.700 -0.038 0.000 0.875 37 Q N 0.556 120.323 119.800 -0.055 0.000 2.226 37 Q HA 0.020 4.360 4.340 0.000 0.000 0.204 37 Q C 0.342 176.297 176.000 -0.075 0.000 0.975 37 Q CA 1.005 56.773 55.803 -0.059 0.000 0.866 37 Q CB 0.031 28.744 28.738 -0.042 0.000 0.915 37 Q HN 0.561 nan 8.270 nan 0.000 0.440 38 A N -0.264 122.504 122.820 -0.087 0.000 2.574 38 A HA 0.655 4.975 4.320 0.000 0.000 0.297 38 A C -1.665 175.845 177.584 -0.123 0.000 1.062 38 A CA -0.563 51.421 52.037 -0.088 0.000 0.686 38 A CB 2.240 21.212 19.000 -0.047 0.000 1.285 38 A HN -0.007 nan 8.150 nan 0.000 0.403 39 V N 2.560 122.396 119.914 -0.129 0.000 2.971 39 V HA 0.602 4.722 4.120 0.000 0.000 0.309 39 V C -0.918 175.151 176.094 -0.043 0.000 1.130 39 V CA -0.738 61.480 62.300 -0.137 0.000 0.964 39 V CB 1.940 33.547 31.823 -0.361 0.000 1.029 39 V HN 0.945 nan 8.190 nan 0.000 0.427 40 L N 5.666 126.882 121.223 -0.012 0.000 2.453 40 L HA 0.422 4.762 4.340 0.000 0.000 0.261 40 L C -2.117 174.766 176.870 0.023 0.000 1.179 40 L CA -1.550 53.301 54.840 0.018 0.000 0.813 40 L CB 0.924 42.993 42.059 0.017 0.000 1.110 40 L HN 0.502 nan 8.230 nan 0.000 0.466 41 P HA -0.041 nan 4.420 nan 0.000 0.270 41 P C -0.354 176.945 177.300 -0.001 0.000 1.223 41 P CA 0.045 63.156 63.100 0.019 0.000 0.785 41 P CB 0.297 32.047 31.700 0.083 0.000 0.923 42 D N -0.799 119.578 120.400 -0.038 0.000 2.702 42 D HA -0.174 4.467 4.640 0.000 0.000 0.233 42 D C -0.937 175.370 176.300 0.012 0.000 1.164 42 D CA 1.194 55.180 54.000 -0.023 0.000 0.638 42 D CB -1.307 39.486 40.800 -0.012 0.000 1.041 42 D HN 0.205 nan 8.370 nan 0.000 0.422 43 T N -0.513 114.065 114.554 0.040 0.000 2.863 43 T HA 0.556 4.906 4.350 0.000 0.000 0.285 43 T C -0.020 174.783 174.700 0.171 0.000 1.009 43 T CA -0.730 61.420 62.100 0.085 0.000 0.989 43 T CB 2.029 70.945 68.868 0.080 0.000 1.004 43 T HN -0.056 nan 8.240 nan 0.000 0.455 44 V N 4.929 124.924 119.914 0.136 0.000 2.461 44 V HA 0.554 4.674 4.120 0.000 0.000 0.275 44 V C -0.347 175.875 176.094 0.213 0.000 1.047 44 V CA -0.332 62.042 62.300 0.122 0.000 0.955 44 V CB -0.428 31.417 31.823 0.036 0.000 0.988 44 V HN 0.793 nan 8.190 nan 0.000 0.471 45 F N 2.271 122.234 119.950 0.020 0.000 2.664 45 F HA 0.852 5.379 4.527 0.000 0.000 0.329 45 F C -0.333 175.470 175.800 0.004 0.000 1.090 45 F CA -1.684 56.328 58.000 0.019 0.000 0.978 45 F CB 1.371 40.393 39.000 0.037 0.000 1.378 45 F HN 0.391 nan 8.300 nan 0.000 0.495 46 E N 0.623 120.869 120.200 0.077 0.000 2.183 46 E HA 0.675 5.026 4.350 0.000 0.000 0.271 46 E C -1.295 175.296 176.600 -0.014 0.000 0.919 46 E CA -1.348 55.013 56.400 -0.065 0.000 0.781 46 E CB 2.090 31.786 29.700 -0.007 0.000 1.140 46 E HN 0.859 nan 8.360 nan 0.000 0.402 47 A N 2.454 125.193 122.820 -0.136 0.000 2.273 47 A HA 0.430 4.751 4.320 0.000 0.000 0.315 47 A C -0.830 176.678 177.584 -0.127 0.000 1.256 47 A CA -0.669 51.302 52.037 -0.110 0.000 0.851 47 A CB 1.122 20.012 19.000 -0.183 0.000 1.172 47 A HN 0.400 nan 8.150 nan 0.000 0.508 48 V N 6.213 126.064 119.914 -0.105 0.000 2.347 48 V HA 0.667 4.787 4.120 0.000 0.000 0.280 48 V C -0.360 175.633 176.094 -0.168 0.000 1.021 48 V CA -0.602 61.640 62.300 -0.096 0.000 0.847 48 V CB 0.595 32.389 31.823 -0.048 0.000 0.990 48 V HN 0.736 nan 8.190 nan 0.000 0.444 49 I N 3.519 123.976 120.570 -0.188 0.000 2.562 49 I HA 0.757 4.927 4.170 0.000 0.000 0.301 49 I C -0.587 175.482 176.117 -0.081 0.000 1.003 49 I CA -0.630 60.489 61.300 -0.301 0.000 1.127 49 I CB 2.178 39.830 38.000 -0.580 0.000 1.304 49 I HN 0.519 nan 8.210 nan 0.000 0.446 50 E N 5.940 126.119 120.200 -0.034 0.000 2.234 50 E HA 0.531 4.881 4.350 0.000 0.000 0.266 50 E C -1.173 175.515 176.600 0.148 0.000 0.877 50 E CA -0.694 55.744 56.400 0.065 0.000 0.758 50 E CB 2.929 32.651 29.700 0.036 0.000 1.170 50 E HN 0.602 nan 8.360 nan 0.000 0.415 51 L N 3.875 125.206 121.223 0.180 0.000 2.732 51 L HA 0.311 4.651 4.340 0.000 0.000 0.246 51 L C -2.220 174.798 176.870 0.247 0.000 1.407 51 L CA -1.709 53.254 54.840 0.205 0.000 0.861 51 L CB 0.375 42.564 42.059 0.217 0.000 1.161 51 L HN 0.227 nan 8.230 nan 0.000 0.510 52 P HA 0.104 nan 4.420 nan 0.000 0.268 52 P C -1.232 176.235 177.300 0.279 0.000 1.208 52 P CA 0.450 63.647 63.100 0.161 0.000 0.777 52 P CB 0.901 32.647 31.700 0.077 0.000 0.875 53 Y N -2.199 118.114 120.300 0.021 0.000 2.810 53 Y HA 0.324 4.874 4.550 0.000 0.000 0.355 53 Y C -1.527 174.382 175.900 0.015 0.000 1.211 53 Y CA -1.374 56.737 58.100 0.018 0.000 1.112 53 Y CB -0.051 38.421 38.460 0.020 0.000 1.383 53 Y HN 0.169 nan 8.280 nan 0.000 0.458 54 D N 1.829 122.270 120.400 0.068 0.000 2.374 54 D HA 0.187 4.827 4.640 0.000 0.000 0.240 54 D C 0.239 176.489 176.300 -0.083 0.000 1.229 54 D CA 0.003 53.978 54.000 -0.043 0.000 0.895 54 D CB 1.314 42.140 40.800 0.043 0.000 1.046 54 D HN 0.625 nan 8.370 nan 0.000 0.498 55 K N 1.786 122.001 120.400 -0.309 0.000 2.280 55 K HA -0.104 4.216 4.320 0.000 0.000 0.202 55 K C 1.722 178.314 176.600 -0.013 0.000 1.047 55 K CA 0.934 57.096 56.287 -0.208 0.000 0.942 55 K CB 0.166 32.516 32.500 -0.249 0.000 0.739 55 K HN 0.402 nan 8.250 nan 0.000 0.457 56 Q N -0.215 119.577 119.800 -0.013 0.000 2.311 56 Q HA 0.036 4.377 4.340 0.000 0.000 0.203 56 Q C -0.010 176.018 176.000 0.045 0.000 0.954 56 Q CA 0.418 56.230 55.803 0.014 0.000 0.885 56 Q CB 0.156 28.895 28.738 0.002 0.000 0.963 56 Q HN 0.044 nan 8.270 nan 0.000 0.471 57 V N 2.613 122.571 119.914 0.073 0.000 2.385 57 V HA 0.121 4.241 4.120 0.000 0.000 0.269 57 V C 0.348 176.505 176.094 0.105 0.000 1.043 57 V CA -0.227 62.124 62.300 0.084 0.000 0.906 57 V CB 0.928 32.805 31.823 0.091 0.000 0.995 57 V HN 0.055 nan 8.190 nan 0.000 0.467 58 K N 4.221 124.667 120.400 0.077 0.000 2.090 58 K HA 0.528 4.848 4.320 0.000 0.000 0.249 58 K C -0.059 176.576 176.600 0.059 0.000 0.995 58 K CA -0.636 55.694 56.287 0.073 0.000 0.914 58 K CB 1.179 33.714 32.500 0.057 0.000 1.057 58 K HN 0.831 nan 8.250 nan 0.000 0.462 59 Q N -0.560 119.271 119.800 0.050 0.000 2.306 59 Q HA 0.442 4.782 4.340 0.000 0.000 0.269 59 Q C -0.874 175.150 176.000 0.040 0.000 1.053 59 Q CA -1.027 54.800 55.803 0.039 0.000 0.879 59 Q CB 1.301 30.052 28.738 0.022 0.000 1.344 59 Q HN 0.209 nan 8.270 nan 0.000 0.464 60 V N 2.549 122.488 119.914 0.041 0.000 2.508 60 V HA 0.162 4.282 4.120 0.000 0.000 0.281 60 V C 0.281 176.403 176.094 0.047 0.000 1.041 60 V CA -0.190 62.136 62.300 0.043 0.000 1.016 60 V CB 0.320 32.172 31.823 0.047 0.000 0.984 60 V HN 0.597 nan 8.190 nan 0.000 0.478 61 L N 3.828 125.081 121.223 0.049 0.000 2.431 61 L HA 0.468 4.808 4.340 0.000 0.000 0.260 61 L C 1.771 178.684 176.870 0.072 0.000 1.098 61 L CA -0.338 54.538 54.840 0.060 0.000 0.800 61 L CB 0.709 42.802 42.059 0.057 0.000 1.210 61 L HN 0.687 nan 8.230 nan 0.000 0.465 62 A N 1.086 123.963 122.820 0.096 0.000 2.024 62 A HA -0.198 4.122 4.320 0.000 0.000 0.220 62 A C 1.565 179.198 177.584 0.082 0.000 1.164 62 A CA 1.978 54.086 52.037 0.119 0.000 0.643 62 A CB -0.882 18.213 19.000 0.159 0.000 0.806 62 A HN 0.929 nan 8.150 nan 0.000 0.451 63 N N -1.361 117.375 118.700 0.060 0.000 2.461 63 N HA 0.259 4.999 4.740 0.000 0.000 0.188 63 N C 1.036 176.559 175.510 0.021 0.000 1.134 63 N CA 1.221 54.293 53.050 0.037 0.000 0.878 63 N CB -0.302 38.204 38.487 0.031 0.000 0.972 63 N HN 0.738 nan 8.380 nan 0.000 0.456 64 G N -0.688 108.128 108.800 0.027 0.000 2.225 64 G HA2 -0.327 3.633 3.960 0.000 0.000 0.254 64 G HA3 -0.327 3.633 3.960 0.000 0.000 0.254 64 G C 0.038 174.945 174.900 0.012 0.000 0.988 64 G CA 0.431 45.537 45.100 0.010 0.000 0.625 64 G HN 0.507 nan 8.290 nan 0.000 0.527 65 K N 0.285 120.696 120.400 0.019 0.000 2.127 65 K HA 0.552 4.873 4.320 0.000 0.000 0.240 65 K C 0.255 176.872 176.600 0.029 0.000 1.024 65 K CA -0.595 55.704 56.287 0.020 0.000 0.918 65 K CB 0.478 32.990 32.500 0.020 0.000 1.108 65 K HN -0.047 nan 8.250 nan 0.000 0.485 66 K N 0.572 120.989 120.400 0.029 0.000 2.118 66 K HA 0.531 4.851 4.320 0.000 0.000 0.267 66 K C 0.086 176.709 176.600 0.038 0.000 0.991 66 K CA -0.505 55.803 56.287 0.035 0.000 0.916 66 K CB 1.593 34.114 32.500 0.034 0.000 1.041 66 K HN 0.878 nan 8.250 nan 0.000 0.455 67 G N 0.845 109.671 108.800 0.044 0.000 2.550 67 G HA2 0.213 4.174 3.960 0.000 0.000 0.293 67 G HA3 0.213 4.174 3.960 0.000 0.000 0.293 67 G C -1.426 173.509 174.900 0.058 0.000 1.402 67 G CA -0.717 44.412 45.100 0.048 0.000 0.784 67 G HN 0.388 nan 8.290 nan 0.000 0.482 68 D N -0.470 119.969 120.400 0.065 0.000 2.368 68 D HA 0.369 5.009 4.640 0.000 0.000 0.240 68 D C 0.129 176.471 176.300 0.071 0.000 1.169 68 D CA 0.239 54.291 54.000 0.086 0.000 0.906 68 D CB 1.413 42.267 40.800 0.090 0.000 1.187 68 D HN 0.052 nan 8.370 nan 0.000 0.435 69 L N 1.818 123.084 121.223 0.072 0.000 2.399 69 L HA 0.292 4.633 4.340 0.000 0.000 0.265 69 L C 0.694 177.564 176.870 0.001 0.000 1.089 69 L CA -0.378 54.442 54.840 -0.033 0.000 0.802 69 L CB 0.592 42.494 42.059 -0.260 0.000 1.180 69 L HN 0.194 nan 8.230 nan 0.000 0.454 70 N N -0.394 118.291 118.700 -0.025 0.000 2.312 70 N HA 0.725 5.465 4.740 0.000 0.000 0.296 70 N C -1.231 174.277 175.510 -0.005 0.000 1.193 70 N CA -0.440 52.633 53.050 0.038 0.000 0.773 70 N CB 2.697 41.235 38.487 0.085 0.000 1.435 70 N HN 0.356 nan 8.380 nan 0.000 0.484 71 V N -2.627 117.324 119.914 0.062 0.000 3.046 71 V HA 1.059 5.179 4.120 0.000 0.000 0.316 71 V C 0.266 176.406 176.094 0.075 0.000 1.104 71 V CA -0.646 61.686 62.300 0.053 0.000 1.006 71 V CB 1.460 33.355 31.823 0.121 0.000 1.058 71 V HN 0.770 nan 8.190 nan 0.000 0.440 72 G N 1.923 110.766 108.800 0.073 0.000 2.623 72 G HA2 0.810 4.770 3.960 0.000 0.000 0.290 72 G HA3 0.810 4.770 3.960 0.000 0.000 0.290 72 G C -1.340 173.628 174.900 0.113 0.000 1.437 72 G CA -0.318 44.838 45.100 0.092 0.000 0.798 72 G HN 1.821 nan 8.290 nan 0.000 0.488 73 M N -0.974 118.711 119.600 0.142 0.000 2.949 73 M HA 0.845 5.325 4.480 0.000 0.000 0.270 73 M C -2.000 174.391 176.300 0.152 0.000 1.221 73 M CA -1.117 54.259 55.300 0.126 0.000 0.818 73 M CB 1.725 34.501 32.600 0.293 0.000 1.635 73 M HN 1.304 nan 8.290 nan 0.000 0.492 74 V N 1.578 121.550 119.914 0.097 0.000 2.733 74 V HA 0.856 4.976 4.120 0.000 0.000 0.306 74 V C -2.326 173.861 176.094 0.155 0.000 1.084 74 V CA -0.611 61.772 62.300 0.137 0.000 0.905 74 V CB 2.078 33.956 31.823 0.092 0.000 1.010 74 V HN 1.076 nan 8.190 nan 0.000 0.424 75 L N 7.829 129.170 121.223 0.196 0.000 2.343 75 L HA 0.678 5.018 4.340 0.000 0.000 0.278 75 L C -0.764 176.181 176.870 0.124 0.000 0.996 75 L CA -0.011 54.962 54.840 0.222 0.000 0.831 75 L CB 1.528 43.701 42.059 0.191 0.000 1.232 75 L HN 0.637 nan 8.230 nan 0.000 0.413 76 I N 6.564 127.214 120.570 0.134 0.000 2.291 76 I HA 0.304 4.474 4.170 0.000 0.000 0.290 76 I C -0.325 175.832 176.117 0.066 0.000 1.050 76 I CA -0.247 61.118 61.300 0.109 0.000 1.245 76 I CB 0.633 38.741 38.000 0.179 0.000 1.405 76 I HN 0.494 nan 8.210 nan 0.000 0.478 77 L N 7.487 128.714 121.223 0.007 0.000 2.365 77 L HA 0.576 4.916 4.340 0.000 0.000 0.267 77 L C -2.267 174.522 176.870 -0.135 0.000 1.033 77 L CA -1.991 52.784 54.840 -0.109 0.000 0.802 77 L CB 0.756 42.783 42.059 -0.053 0.000 1.267 77 L HN 0.265 nan 8.230 nan 0.000 0.457 78 P HA -0.000 nan 4.420 nan 0.000 0.272 78 P C -0.757 176.513 177.300 -0.050 0.000 1.230 78 P CA -0.389 62.523 63.100 -0.314 0.000 0.788 78 P CB 0.409 31.644 31.700 -0.774 0.000 0.949 79 E N 1.447 121.608 120.200 -0.065 0.000 2.465 79 E HA 0.085 4.436 4.350 0.000 0.000 0.260 79 E C 1.235 177.862 176.600 0.045 0.000 0.980 79 E CA 1.548 57.952 56.400 0.006 0.000 0.927 79 E CB -0.232 29.461 29.700 -0.012 0.000 0.934 79 E HN 0.743 nan 8.360 nan 0.000 0.459 80 G N 4.611 113.448 108.800 0.062 0.000 2.349 80 G HA2 -0.270 3.691 3.960 0.000 0.000 0.213 80 G HA3 -0.270 3.691 3.960 0.000 0.000 0.213 80 G C 0.067 174.964 174.900 -0.004 0.000 1.044 80 G CA -0.057 45.044 45.100 0.001 0.000 0.633 80 G HN 0.445 nan 8.290 nan 0.000 0.506 81 F N 2.339 122.258 119.950 -0.052 0.000 2.459 81 F HA 0.650 5.177 4.527 0.001 0.000 0.346 81 F C 0.970 176.765 175.800 -0.009 0.000 1.128 81 F CA 0.241 58.241 58.000 -0.001 0.000 1.268 81 F CB 0.816 39.833 39.000 0.028 0.000 1.161 81 F HN 0.223 nan 8.300 nan 0.000 0.583 82 E N 0.878 121.154 120.200 0.127 0.000 2.449 82 E HA 0.376 4.726 4.350 0.000 0.000 0.278 82 E C -1.679 174.927 176.600 0.010 0.000 0.992 82 E CA -1.380 55.056 56.400 0.060 0.000 0.807 82 E CB 2.404 32.122 29.700 0.030 0.000 1.350 82 E HN 0.360 nan 8.360 nan 0.000 0.462 83 L N 1.710 122.933 121.223 -0.000 0.000 2.453 83 L HA 0.304 4.644 4.340 0.000 0.000 0.272 83 L C -0.440 176.413 176.870 -0.028 0.000 1.182 83 L CA 0.348 55.166 54.840 -0.037 0.000 0.858 83 L CB 0.381 42.452 42.059 0.019 0.000 1.120 83 L HN 0.605 nan 8.230 nan 0.000 0.474 84 A N 6.682 129.466 122.820 -0.060 0.000 2.488 84 A HA 0.501 4.821 4.320 0.000 0.000 0.249 84 A C -2.254 175.329 177.584 -0.002 0.000 1.083 84 A CA -1.072 50.943 52.037 -0.037 0.000 0.768 84 A CB -0.778 18.186 19.000 -0.060 0.000 1.017 84 A HN 0.730 nan 8.150 nan 0.000 0.496 85 P HA 0.155 nan 4.420 nan 0.000 0.269 85 P C -2.004 175.309 177.300 0.021 0.000 1.209 85 P CA -1.063 62.049 63.100 0.019 0.000 0.776 85 P CB 0.239 31.948 31.700 0.015 0.000 0.876 86 P HA -0.202 nan 4.420 nan 0.000 0.218 86 P C 0.700 178.013 177.300 0.022 0.000 1.148 86 P CA 1.463 64.581 63.100 0.030 0.000 0.822 86 P CB -0.226 31.497 31.700 0.039 0.000 0.784 87 D N -1.864 118.548 120.400 0.020 0.000 2.371 87 D HA -0.113 4.528 4.640 0.000 0.000 0.221 87 D C 1.494 177.802 176.300 0.013 0.000 0.986 87 D CA 0.775 54.785 54.000 0.016 0.000 0.899 87 D CB -0.494 40.314 40.800 0.015 0.000 0.902 87 D HN 0.047 nan 8.370 nan 0.000 0.530 88 R N -0.007 120.501 120.500 0.012 0.000 2.437 88 R HA 0.258 4.598 4.340 0.000 0.000 0.257 88 R C -0.313 175.993 176.300 0.009 0.000 0.927 88 R CA -0.121 55.986 56.100 0.010 0.000 1.078 88 R CB 0.942 31.247 30.300 0.007 0.000 1.161 88 R HN 0.133 nan 8.270 nan 0.000 0.529 89 V N 4.030 123.950 119.914 0.010 0.000 2.364 89 V HA 0.266 4.386 4.120 0.000 0.000 0.272 89 V C -2.169 173.931 176.094 0.011 0.000 1.036 89 V CA -1.941 60.364 62.300 0.008 0.000 0.880 89 V CB 1.456 33.283 31.823 0.008 0.000 0.991 89 V HN -0.047 nan 8.190 nan 0.000 0.460 90 P HA 0.154 nan 4.420 nan 0.000 0.269 90 P C 0.781 178.089 177.300 0.012 0.000 1.209 90 P CA -0.017 63.091 63.100 0.013 0.000 0.776 90 P CB 0.859 32.568 31.700 0.015 0.000 0.876 91 A N 2.981 125.809 122.820 0.012 0.000 1.917 91 A HA -0.250 4.071 4.320 0.000 0.000 0.219 91 A C 1.877 179.468 177.584 0.012 0.000 1.182 91 A CA 1.601 53.645 52.037 0.012 0.000 0.633 91 A CB -1.013 17.993 19.000 0.011 0.000 0.819 91 A HN 0.544 nan 8.150 nan 0.000 0.448 92 E N -0.087 120.120 120.200 0.012 0.000 2.118 92 E HA -0.170 4.180 4.350 0.000 0.000 0.195 92 E C 1.929 178.537 176.600 0.014 0.000 0.992 92 E CA 1.265 57.673 56.400 0.012 0.000 0.804 92 E CB -0.422 29.286 29.700 0.013 0.000 0.741 92 E HN 0.784 nan 8.360 nan 0.000 0.458 93 I N 0.615 121.193 120.570 0.013 0.000 2.480 93 I HA -0.161 4.009 4.170 0.000 0.000 0.251 93 I C 2.206 178.333 176.117 0.015 0.000 1.124 93 I CA 0.637 61.944 61.300 0.013 0.000 1.444 93 I CB -0.120 37.884 38.000 0.007 0.000 1.098 93 I HN -0.018 nan 8.210 nan 0.000 0.428 94 K N 0.958 121.366 120.400 0.013 0.000 2.147 94 K HA -0.185 4.135 4.320 0.000 0.000 0.205 94 K C 1.873 178.480 176.600 0.011 0.000 1.049 94 K CA 1.319 57.613 56.287 0.012 0.000 0.936 94 K CB -0.102 32.403 32.500 0.009 0.000 0.722 94 K HN 0.390 nan 8.250 nan 0.000 0.446 95 E N 0.931 121.139 120.200 0.014 0.000 2.051 95 E HA -0.171 4.179 4.350 0.000 0.000 0.192 95 E C 1.865 178.479 176.600 0.024 0.000 0.991 95 E CA 1.222 57.631 56.400 0.015 0.000 0.799 95 E CB 0.071 29.779 29.700 0.013 0.000 0.748 95 E HN 0.236 nan 8.360 nan 0.000 0.449 96 K N 0.425 120.841 120.400 0.027 0.000 2.097 96 K HA -0.089 4.231 4.320 0.000 0.000 0.205 96 K C 2.194 178.829 176.600 0.058 0.000 1.050 96 K CA 0.970 57.279 56.287 0.037 0.000 0.938 96 K CB -0.027 32.491 32.500 0.030 0.000 0.718 96 K HN -0.022 nan 8.250 nan 0.000 0.442 97 V N 0.663 120.609 119.914 0.052 0.000 2.295 97 V HA -0.140 3.980 4.120 0.000 0.000 0.246 97 V C 1.389 177.507 176.094 0.042 0.000 1.049 97 V CA 1.674 64.015 62.300 0.068 0.000 1.024 97 V CB -1.144 30.720 31.823 0.067 0.000 0.648 97 V HN 0.701 nan 8.190 nan 0.000 0.447 98 G N -0.155 108.658 108.800 0.022 0.000 2.632 98 G HA2 -0.336 3.625 3.960 0.000 0.000 0.224 98 G HA3 -0.336 3.625 3.960 0.000 0.000 0.224 98 G C 0.113 174.959 174.900 -0.090 0.000 1.341 98 G CA 0.213 45.329 45.100 0.028 0.000 0.880 98 G HN 0.476 nan 8.290 nan 0.000 0.566 99 N N 0.383 119.038 118.700 -0.074 0.000 3.111 99 N HA 0.290 5.030 4.740 0.000 0.000 0.302 99 N C 0.319 175.495 175.510 -0.557 0.000 1.317 99 N CA -0.260 52.635 53.050 -0.259 0.000 1.151 99 N CB -0.445 37.997 38.487 -0.074 0.000 1.456 99 N HN 0.422 nan 8.380 nan 0.000 0.547 100 L N 1.398 122.220 121.223 -0.669 0.000 2.334 100 L HA 0.323 4.664 4.340 0.000 0.000 0.275 100 L C -0.914 175.373 176.870 -0.973 0.000 1.036 100 L CA -0.930 53.401 54.840 -0.849 0.000 0.807 100 L CB 1.119 42.631 42.059 -0.913 0.000 1.231 100 L HN 0.207 nan 8.230 nan 0.000 0.438 101 Y N 1.300 121.343 120.300 -0.428 0.000 2.863 101 Y HA 0.338 4.888 4.550 0.000 0.000 0.348 101 Y C -0.572 175.181 175.900 -0.244 0.000 1.028 101 Y CA -0.888 57.056 58.100 -0.258 0.000 1.213 101 Y CB 0.099 38.472 38.460 -0.145 0.000 1.120 101 Y HN 0.269 nan 8.280 nan 0.000 0.598 102 Y N 1.568 121.901 120.300 0.055 0.000 2.511 102 Y HA 0.256 4.806 4.550 0.000 0.000 0.332 102 Y C 0.576 176.519 175.900 0.071 0.000 1.177 102 Y CA -0.130 57.998 58.100 0.047 0.000 1.422 102 Y CB 0.559 39.030 38.460 0.018 0.000 1.271 102 Y HN 0.419 nan 8.280 nan 0.000 0.550 103 Q N 4.763 124.697 119.800 0.224 0.000 2.423 103 Q HA 0.409 4.749 4.340 0.000 0.000 0.278 103 Q C -2.697 173.393 176.000 0.151 0.000 1.097 103 Q CA -2.463 53.429 55.803 0.148 0.000 0.809 103 Q CB 2.699 31.491 28.738 0.090 0.000 1.391 103 Q HN 0.351 nan 8.270 nan 0.000 0.428 104 P HA -0.059 nan 4.420 nan 0.000 0.275 104 P C -0.244 177.152 177.300 0.161 0.000 1.228 104 P CA -0.019 63.164 63.100 0.139 0.000 0.786 104 P CB 0.791 32.554 31.700 0.104 0.000 0.927 105 Y N 2.427 122.768 120.300 0.070 0.000 2.241 105 Y HA -0.169 4.381 4.550 0.000 0.000 0.286 105 Y C 1.120 177.056 175.900 0.061 0.000 1.166 105 Y CA 2.048 60.190 58.100 0.069 0.000 1.203 105 Y CB 0.160 38.661 38.460 0.068 0.000 0.977 105 Y HN 0.566 nan 8.280 nan 0.000 0.529 106 S N -3.635 112.149 115.700 0.141 0.000 2.587 106 S HA 0.334 4.805 4.470 0.000 0.000 0.269 106 S C -2.475 172.170 174.600 0.075 0.000 1.154 106 S CA -1.050 57.189 58.200 0.064 0.000 0.824 106 S CB 1.713 64.971 63.200 0.097 0.000 1.118 106 S HN -0.221 nan 8.310 nan 0.000 0.462 107 P HA 0.027 nan 4.420 nan 0.000 0.221 107 P C 0.258 177.589 177.300 0.052 0.000 1.145 107 P CA 1.127 64.253 63.100 0.044 0.000 0.795 107 P CB -0.007 31.709 31.700 0.028 0.000 0.775 108 E N -1.224 119.014 120.200 0.062 0.000 2.444 108 E HA 0.090 4.440 4.350 0.000 0.000 0.191 108 E C 0.168 176.815 176.600 0.078 0.000 1.041 108 E CA 0.238 56.675 56.400 0.062 0.000 0.883 108 E CB -0.099 29.636 29.700 0.058 0.000 1.024 108 E HN 0.330 nan 8.360 nan 0.000 0.470 109 Q N 0.117 119.976 119.800 0.099 0.000 3.180 109 Q HA 0.198 4.538 4.340 0.000 0.000 0.317 109 Q C 0.289 176.356 176.000 0.111 0.000 0.824 109 Q CA -0.216 55.654 55.803 0.111 0.000 0.926 109 Q CB 0.783 29.619 28.738 0.164 0.000 1.487 109 Q HN -0.108 nan 8.270 nan 0.000 0.389 110 K N 0.675 121.126 120.400 0.084 0.000 2.442 110 K HA -0.079 4.241 4.320 0.000 0.000 0.198 110 K C 1.106 177.754 176.600 0.081 0.000 1.042 110 K CA 0.737 57.071 56.287 0.078 0.000 0.958 110 K CB 0.101 32.636 32.500 0.058 0.000 0.766 110 K HN 0.509 nan 8.250 nan 0.000 0.474 111 N N 0.466 119.215 118.700 0.082 0.000 2.336 111 N HA -0.026 4.714 4.740 0.000 0.000 0.189 111 N C 0.198 175.752 175.510 0.072 0.000 1.113 111 N CA 0.073 53.173 53.050 0.084 0.000 0.858 111 N CB 0.280 38.814 38.487 0.078 0.000 0.970 111 N HN 0.112 nan 8.380 nan 0.000 0.471 112 I N 1.669 122.292 120.570 0.087 0.000 2.382 112 I HA 0.329 4.499 4.170 0.000 0.000 0.286 112 I C -0.611 175.594 176.117 0.146 0.000 1.002 112 I CA -0.667 60.687 61.300 0.089 0.000 1.135 112 I CB 1.633 39.659 38.000 0.043 0.000 1.288 112 I HN -0.175 nan 8.210 nan 0.000 0.448 113 L N 7.185 128.487 121.223 0.131 0.000 2.334 113 L HA 0.766 5.106 4.340 0.000 0.000 0.276 113 L C -0.239 176.762 176.870 0.217 0.000 1.014 113 L CA -1.010 53.925 54.840 0.159 0.000 0.815 113 L CB 1.969 44.070 42.059 0.070 0.000 1.268 113 L HN 0.374 nan 8.230 nan 0.000 0.428 114 V N 0.783 120.851 119.914 0.256 0.000 3.102 114 V HA 0.888 5.009 4.120 0.000 0.000 0.312 114 V C -0.870 175.380 176.094 0.261 0.000 1.135 114 V CA -0.778 61.675 62.300 0.255 0.000 1.022 114 V CB 2.302 34.264 31.823 0.231 0.000 1.056 114 V HN 0.537 nan 8.190 nan 0.000 0.436 115 V N 0.664 120.698 119.914 0.200 0.000 3.098 115 V HA 0.920 5.041 4.120 0.000 0.000 0.294 115 V C -0.010 176.118 176.094 0.058 0.000 1.351 115 V CA 0.849 63.200 62.300 0.086 0.000 0.999 115 V CB 1.619 33.451 31.823 0.014 0.000 1.104 115 V HN 2.696 nan 8.190 nan 0.000 0.438 116 G N 5.196 113.997 108.800 0.001 0.000 2.515 116 G HA2 0.092 4.052 3.960 0.000 0.000 0.686 116 G HA3 0.092 4.052 3.960 0.000 0.000 0.686 116 G C -3.113 171.812 174.900 0.042 0.000 1.274 116 G CA -0.274 44.845 45.100 0.031 0.000 0.874 116 G HN 0.908 nan 8.290 nan 0.000 0.631 117 P HA 0.525 nan 4.420 nan 0.000 0.275 117 P C 0.017 177.355 177.300 0.063 0.000 1.227 117 P CA 0.140 63.306 63.100 0.110 0.000 0.781 117 P CB 1.429 33.252 31.700 0.205 0.000 0.906 118 V N -0.529 119.438 119.914 0.089 0.000 3.049 118 V HA 0.541 4.662 4.120 0.000 0.000 0.309 118 V C -3.003 173.226 176.094 0.225 0.000 1.148 118 V CA -3.279 59.102 62.300 0.135 0.000 0.990 118 V CB 1.457 33.291 31.823 0.018 0.000 1.039 118 V HN 0.227 nan 8.190 nan 0.000 0.430 119 P HA 0.170 nan 4.420 nan 0.000 0.261 119 P C 1.063 178.492 177.300 0.215 0.000 1.183 119 P CA 0.898 64.114 63.100 0.193 0.000 0.761 119 P CB 0.828 32.598 31.700 0.117 0.000 0.785 120 G N 4.074 112.997 108.800 0.205 0.000 2.408 120 G HA2 -0.222 3.739 3.960 0.000 0.000 0.217 120 G HA3 -0.222 3.739 3.960 0.000 0.000 0.217 120 G C 1.368 176.426 174.900 0.262 0.000 1.150 120 G CA 0.397 45.683 45.100 0.309 0.000 0.776 120 G HN 0.369 nan 8.290 nan 0.000 0.542 121 K N 0.503 120.998 120.400 0.158 0.000 2.044 121 K HA -0.140 4.181 4.320 0.000 0.000 0.210 121 K C 2.233 178.794 176.600 -0.066 0.000 1.049 121 K CA 1.538 57.842 56.287 0.028 0.000 0.927 121 K CB -0.223 32.281 32.500 0.007 0.000 0.713 121 K HN 0.423 nan 8.250 nan 0.000 0.443 122 K N -0.748 119.555 120.400 -0.162 0.000 2.334 122 K HA -0.015 4.305 4.320 0.000 0.000 0.195 122 K C 0.333 176.623 176.600 -0.516 0.000 1.045 122 K CA 0.360 56.397 56.287 -0.418 0.000 1.004 122 K CB 0.436 32.526 32.500 -0.684 0.000 0.837 122 K HN 0.014 nan 8.250 nan 0.000 0.510 123 Y N 0.514 120.853 120.300 0.065 0.000 2.713 123 Y HA 0.157 4.707 4.550 0.000 0.000 0.269 123 Y C 1.346 177.310 175.900 0.108 0.000 1.106 123 Y CA -0.484 57.658 58.100 0.070 0.000 1.174 123 Y CB 0.570 39.063 38.460 0.056 0.000 1.186 123 Y HN 0.073 nan 8.280 nan 0.000 0.555 124 S N -0.984 114.843 115.700 0.211 0.000 2.442 124 S HA -0.136 4.334 4.470 0.000 0.000 0.236 124 S C 0.633 175.338 174.600 0.175 0.000 1.007 124 S CA 0.712 59.046 58.200 0.224 0.000 0.965 124 S CB 0.143 63.431 63.200 0.146 0.000 0.773 124 S HN 0.566 nan 8.310 nan 0.000 0.504 125 E N -0.071 120.219 120.200 0.149 0.000 2.234 125 E HA 0.639 4.989 4.350 0.000 0.000 0.266 125 E C -1.323 175.372 176.600 0.159 0.000 0.877 125 E CA -0.635 55.836 56.400 0.117 0.000 0.758 125 E CB 1.289 31.029 29.700 0.066 0.000 1.170 125 E HN 0.305 nan 8.360 nan 0.000 0.415 126 M N 2.579 122.259 119.600 0.133 0.000 2.550 126 M HA 0.449 4.929 4.480 0.000 0.000 0.292 126 M C -1.326 175.030 176.300 0.092 0.000 1.221 126 M CA -1.131 54.263 55.300 0.157 0.000 0.873 126 M CB 2.527 35.245 32.600 0.195 0.000 1.727 126 M HN 0.237 nan 8.290 nan 0.000 0.459 127 V N 2.405 122.387 119.914 0.114 0.000 2.448 127 V HA 0.505 4.625 4.120 0.000 0.000 0.295 127 V C -0.744 175.370 176.094 0.034 0.000 1.025 127 V CA -0.774 61.550 62.300 0.042 0.000 0.859 127 V CB 1.861 33.706 31.823 0.038 0.000 0.988 127 V HN 0.614 nan 8.190 nan 0.000 0.431 128 V N 7.175 126.993 119.914 -0.160 0.000 2.334 128 V HA 0.386 4.506 4.120 0.000 0.000 0.281 128 V C -2.204 173.676 176.094 -0.357 0.000 1.016 128 V CA -1.834 60.195 62.300 -0.451 0.000 0.832 128 V CB 1.844 33.295 31.823 -0.620 0.000 0.999 128 V HN 0.737 nan 8.190 nan 0.000 0.439 129 P HA 0.327 nan 4.420 nan 0.000 0.281 129 P C -0.947 176.159 177.300 -0.323 0.000 1.286 129 P CA -0.021 62.938 63.100 -0.235 0.000 0.772 129 P CB 1.141 32.782 31.700 -0.099 0.000 0.862 130 I N 4.789 125.041 120.570 -0.530 0.000 2.493 130 I HA 0.329 4.500 4.170 0.000 0.000 0.298 130 I C 0.270 176.171 176.117 -0.361 0.000 0.998 130 I CA -1.217 59.748 61.300 -0.558 0.000 1.137 130 I CB 1.735 39.145 38.000 -0.982 0.000 1.310 130 I HN 0.244 nan 8.210 nan 0.000 0.445 131 L N 6.288 127.452 121.223 -0.098 0.000 2.280 131 L HA 0.422 4.762 4.340 0.000 0.000 0.287 131 L C 0.445 177.329 176.870 0.023 0.000 1.023 131 L CA -0.048 54.795 54.840 0.006 0.000 0.819 131 L CB 1.145 43.192 42.059 -0.020 0.000 1.212 131 L HN 0.728 nan 8.230 nan 0.000 0.420 132 S N 6.567 122.301 115.700 0.058 0.000 2.580 132 S HA 0.617 5.087 4.470 0.000 0.000 0.274 132 S C -2.381 171.981 174.600 -0.397 0.000 1.329 132 S CA -0.918 57.062 58.200 -0.366 0.000 1.036 132 S CB 0.616 63.688 63.200 -0.214 0.000 0.919 132 S HN 0.632 nan 8.310 nan 0.000 0.515 133 P HA 0.325 nan 4.420 nan 0.000 0.289 133 P C -1.192 175.976 177.300 -0.221 0.000 1.299 133 P CA -0.290 62.609 63.100 -0.335 0.000 0.766 133 P CB 0.537 32.026 31.700 -0.352 0.000 1.226 134 D N -0.610 119.706 120.400 -0.140 0.000 2.505 134 D HA 0.274 4.914 4.640 0.000 0.000 0.250 134 D C -2.024 174.213 176.300 -0.106 0.000 1.164 134 D CA -2.380 51.572 54.000 -0.081 0.000 0.870 134 D CB 1.317 42.099 40.800 -0.029 0.000 1.160 134 D HN -0.044 nan 8.370 nan 0.000 0.549 135 P HA -0.056 nan 4.420 nan 0.000 0.223 135 P C 0.854 178.084 177.300 -0.116 0.000 1.144 135 P CA 0.806 63.736 63.100 -0.282 0.000 0.783 135 P CB 0.371 31.571 31.700 -0.834 0.000 0.771 136 A N -0.737 122.074 122.820 -0.014 0.000 2.119 136 A HA -0.066 4.254 4.320 0.000 0.000 0.216 136 A C 1.878 179.468 177.584 0.010 0.000 1.152 136 A CA 1.236 53.296 52.037 0.038 0.000 0.708 136 A CB -0.470 18.579 19.000 0.082 0.000 0.805 136 A HN 0.175 nan 8.150 nan 0.000 0.460 137 K N -1.406 118.987 120.400 -0.012 0.000 2.425 137 K HA 0.118 4.438 4.320 0.000 0.000 0.201 137 K C -0.095 176.492 176.600 -0.022 0.000 1.128 137 K CA -0.117 56.162 56.287 -0.012 0.000 1.000 137 K CB 0.475 32.968 32.500 -0.013 0.000 0.961 137 K HN 0.235 nan 8.250 nan 0.000 0.555 138 N N 1.733 120.409 118.700 -0.040 0.000 2.524 138 N HA 0.135 4.875 4.740 0.000 0.000 0.261 138 N C -0.172 175.313 175.510 -0.042 0.000 0.998 138 N CA -0.023 53.003 53.050 -0.041 0.000 0.915 138 N CB 1.170 39.622 38.487 -0.057 0.000 1.187 138 N HN -0.066 nan 8.380 nan 0.000 0.507 139 K N 1.469 121.855 120.400 -0.022 0.000 2.439 139 K HA 0.072 4.392 4.320 0.000 0.000 0.197 139 K C 0.628 177.224 176.600 -0.007 0.000 1.041 139 K CA 0.537 56.815 56.287 -0.014 0.000 0.970 139 K CB 0.363 32.862 32.500 -0.002 0.000 0.773 139 K HN 0.436 nan 8.250 nan 0.000 0.479 140 N N 0.584 119.280 118.700 -0.007 0.000 2.461 140 N HA -0.011 4.729 4.740 0.000 0.000 0.188 140 N C -0.179 175.339 175.510 0.014 0.000 1.134 140 N CA 0.453 53.508 53.050 0.007 0.000 0.878 140 N CB 0.586 39.076 38.487 0.004 0.000 0.972 140 N HN -0.087 nan 8.380 nan 0.000 0.456 141 V N -0.268 119.641 119.914 -0.009 0.000 2.769 141 V HA 0.464 4.584 4.120 0.000 0.000 0.312 141 V C 0.038 176.122 176.094 -0.016 0.000 1.061 141 V CA -0.734 61.576 62.300 0.015 0.000 0.931 141 V CB 2.170 33.958 31.823 -0.059 0.000 1.010 141 V HN -0.047 nan 8.190 nan 0.000 0.433 142 S N 1.379 117.145 115.700 0.110 0.000 2.704 142 S HA 0.633 5.103 4.470 0.000 0.000 0.296 142 S C -1.144 173.380 174.600 -0.126 0.000 1.138 142 S CA -0.480 57.666 58.200 -0.091 0.000 0.875 142 S CB 1.323 64.531 63.200 0.013 0.000 1.151 142 S HN 0.491 nan 8.310 nan 0.000 0.500 143 Y N 2.233 122.570 120.300 0.061 0.000 2.830 143 Y HA 0.408 4.959 4.550 0.000 0.000 0.371 143 Y C 0.127 175.983 175.900 -0.073 0.000 1.246 143 Y CA -0.199 57.915 58.100 0.023 0.000 1.890 143 Y CB -0.801 37.663 38.460 0.006 0.000 1.995 143 Y HN 0.243 nan 8.280 nan 0.000 0.430 144 L N 0.202 121.340 121.223 -0.142 0.000 2.298 144 L HA 0.526 4.866 4.340 0.000 0.000 0.268 144 L C 0.057 176.681 176.870 -0.410 0.000 1.010 144 L CA -1.557 53.057 54.840 -0.376 0.000 0.812 144 L CB 1.493 43.124 42.059 -0.713 0.000 1.331 144 L HN 0.025 nan 8.230 nan 0.000 0.450 145 K N 0.626 120.823 120.400 -0.338 0.000 2.262 145 K HA 0.337 4.657 4.320 0.000 0.000 0.282 145 K C -1.750 174.674 176.600 -0.293 0.000 1.066 145 K CA -0.260 55.900 56.287 -0.211 0.000 0.901 145 K CB 0.462 32.886 32.500 -0.126 0.000 1.089 145 K HN 0.301 nan 8.250 nan 0.000 0.476 146 Y N 4.915 125.171 120.300 -0.073 0.000 2.409 146 Y HA 0.345 4.895 4.550 0.000 0.000 0.339 146 Y C -1.999 173.779 175.900 -0.203 0.000 1.033 146 Y CA -2.482 55.545 58.100 -0.122 0.000 1.094 146 Y CB 1.521 39.889 38.460 -0.154 0.000 1.210 146 Y HN 0.589 nan 8.280 nan 0.000 0.456 147 P HA 0.365 nan 4.420 nan 0.000 0.277 147 P C -0.816 176.194 177.300 -0.484 0.000 1.240 147 P CA -0.024 62.899 63.100 -0.296 0.000 0.798 147 P CB 1.822 33.325 31.700 -0.329 0.000 0.979 148 I N 1.944 122.170 120.570 -0.574 0.000 2.533 148 I HA 0.310 4.480 4.170 0.000 0.000 0.290 148 I C -0.686 175.123 176.117 -0.512 0.000 1.056 148 I CA -0.932 60.090 61.300 -0.464 0.000 1.057 148 I CB 1.760 39.621 38.000 -0.231 0.000 1.240 148 I HN 0.265 nan 8.210 nan 0.000 0.423 149 Y N 5.683 125.999 120.300 0.026 0.000 2.377 149 Y HA 0.561 5.112 4.550 0.000 0.000 0.339 149 Y C -0.550 175.435 175.900 0.141 0.000 1.011 149 Y CA -0.869 57.266 58.100 0.058 0.000 1.093 149 Y CB 1.630 40.100 38.460 0.017 0.000 1.201 149 Y HN 0.353 nan 8.280 nan 0.000 0.455 150 F N 1.477 121.495 119.950 0.113 0.000 2.565 150 F HA 0.859 5.387 4.527 0.000 0.000 0.313 150 F C -0.450 175.378 175.800 0.046 0.000 1.091 150 F CA -1.121 56.916 58.000 0.062 0.000 0.915 150 F CB 2.100 41.108 39.000 0.014 0.000 1.208 150 F HN 0.530 nan 8.300 nan 0.000 0.453 151 G N 2.510 110.804 108.800 -0.845 0.000 2.683 151 G HA2 0.558 4.518 3.960 0.000 0.000 0.299 151 G HA3 0.558 4.518 3.960 0.000 0.000 0.299 151 G C -1.270 173.124 174.900 -0.843 0.000 1.432 151 G CA -0.685 44.047 45.100 -0.614 0.000 0.978 151 G HN 1.045 nan 8.290 nan 0.000 0.513 152 G N 0.411 108.722 108.800 -0.815 0.000 2.590 152 G HA2 0.519 4.479 3.960 0.000 0.000 0.310 152 G HA3 0.519 4.479 3.960 0.000 0.000 0.310 152 G C -1.197 173.712 174.900 0.014 0.000 1.347 152 G CA -0.724 44.173 45.100 -0.338 0.000 0.963 152 G HN 0.706 nan 8.290 nan 0.000 0.494 153 N N 0.093 118.851 118.700 0.097 0.000 2.265 153 N HA 0.692 5.432 4.740 0.000 0.000 0.300 153 N C -0.348 175.088 175.510 -0.124 0.000 1.148 153 N CA -0.871 52.174 53.050 -0.008 0.000 0.772 153 N CB 1.689 40.044 38.487 -0.220 0.000 1.434 153 N HN 0.576 nan 8.380 nan 0.000 0.481 154 R N 2.183 122.553 120.500 -0.217 0.000 2.621 154 R HA 0.773 5.113 4.340 0.000 0.000 0.284 154 R C -0.517 175.606 176.300 -0.294 0.000 0.998 154 R CA -0.424 55.510 56.100 -0.277 0.000 0.895 154 R CB 0.332 30.379 30.300 -0.422 0.000 1.195 154 R HN 0.783 nan 8.270 nan 0.000 0.450 155 G N 2.558 111.216 108.800 -0.236 0.000 2.692 155 G HA2 -0.173 3.787 3.960 0.000 0.000 0.686 155 G HA3 -0.173 3.787 3.960 0.000 0.000 0.686 155 G C -0.958 173.913 174.900 -0.050 0.000 1.243 155 G CA -0.811 44.203 45.100 -0.142 0.000 0.782 155 G HN 0.726 nan 8.290 nan 0.000 0.625 156 R N 0.324 120.828 120.500 0.006 0.000 2.694 156 R HA 0.444 4.784 4.340 0.000 0.000 0.268 156 R C 1.399 177.757 176.300 0.097 0.000 1.061 156 R CA 0.416 56.536 56.100 0.033 0.000 1.133 156 R CB 0.405 30.693 30.300 -0.020 0.000 1.020 156 R HN 0.946 nan 8.270 nan 0.000 0.475 157 G N 0.587 109.327 108.800 -0.099 0.000 2.616 157 G HA2 0.031 3.991 3.960 0.000 0.000 0.268 157 G HA3 0.031 3.991 3.960 0.000 0.000 0.268 157 G C 0.074 174.809 174.900 -0.274 0.000 1.213 157 G CA -0.374 44.486 45.100 -0.401 0.000 0.926 157 G HN 0.481 nan 8.290 nan 0.000 0.523 158 Q N -1.723 117.924 119.800 -0.256 0.000 2.396 158 Q HA 0.303 4.644 4.340 0.000 0.000 0.209 158 Q C 0.524 176.387 176.000 -0.229 0.000 0.906 158 Q CA 0.103 55.796 55.803 -0.182 0.000 0.927 158 Q CB 0.889 29.560 28.738 -0.113 0.000 1.069 158 Q HN 0.295 nan 8.270 nan 0.000 0.523 159 V N -0.255 119.477 119.914 -0.304 0.000 2.971 159 V HA 0.444 4.564 4.120 0.000 0.000 0.309 159 V C -1.639 174.252 176.094 -0.339 0.000 1.130 159 V CA -1.070 61.076 62.300 -0.256 0.000 0.964 159 V CB 1.474 33.210 31.823 -0.145 0.000 1.029 159 V HN 0.090 nan 8.190 nan 0.000 0.427 160 Y N 4.649 124.880 120.300 -0.115 0.000 2.392 160 Y HA 0.460 5.010 4.550 0.000 0.000 0.323 160 Y C -1.445 174.303 175.900 -0.252 0.000 1.291 160 Y CA -1.524 56.459 58.100 -0.195 0.000 1.345 160 Y CB 0.753 39.123 38.460 -0.151 0.000 1.320 160 Y HN 0.445 nan 8.280 nan 0.000 0.518 161 P HA -0.165 nan 4.420 nan 0.000 0.218 161 P C 0.456 177.675 177.300 -0.134 0.000 1.148 161 P CA 1.906 64.859 63.100 -0.245 0.000 0.822 161 P CB 0.120 31.565 31.700 -0.424 0.000 0.784 162 D N -2.248 118.098 120.400 -0.091 0.000 2.349 162 D HA 0.065 4.705 4.640 0.000 0.000 0.224 162 D C 1.477 177.757 176.300 -0.034 0.000 1.029 162 D CA 0.820 54.781 54.000 -0.065 0.000 0.879 162 D CB -0.894 39.865 40.800 -0.067 0.000 0.906 162 D HN 0.224 nan 8.370 nan 0.000 0.528 163 G N -0.370 108.420 108.800 -0.017 0.000 2.194 163 G HA2 -0.261 3.699 3.960 0.000 0.000 0.236 163 G HA3 -0.261 3.699 3.960 0.000 0.000 0.236 163 G C 0.254 175.160 174.900 0.010 0.000 0.987 163 G CA -0.011 45.081 45.100 -0.015 0.000 0.635 163 G HN 0.309 nan 8.290 nan 0.000 0.520 164 K N 1.174 121.609 120.400 0.059 0.000 2.295 164 K HA 0.351 4.672 4.320 0.000 0.000 0.270 164 K C 0.689 177.368 176.600 0.132 0.000 1.011 164 K CA -0.036 56.309 56.287 0.096 0.000 0.953 164 K CB 0.738 33.310 32.500 0.120 0.000 0.956 164 K HN 0.394 nan 8.250 nan 0.000 0.477 165 K N 1.068 121.512 120.400 0.073 0.000 2.218 165 K HA 0.092 4.412 4.320 0.000 0.000 0.276 165 K C 0.696 177.391 176.600 0.158 0.000 1.022 165 K CA -0.252 56.037 56.287 0.004 0.000 0.946 165 K CB 0.822 33.206 32.500 -0.194 0.000 1.000 165 K HN 0.701 nan 8.250 nan 0.000 0.468 166 S N 0.994 116.714 115.700 0.033 0.000 2.652 166 S HA 0.031 4.502 4.470 0.000 0.000 0.267 166 S C 0.882 175.626 174.600 0.240 0.000 1.201 166 S CA -0.487 57.784 58.200 0.117 0.000 0.996 166 S CB 0.480 63.544 63.200 -0.226 0.000 1.054 166 S HN 0.784 nan 8.310 nan 0.000 0.561 167 N N -0.192 118.639 118.700 0.219 0.000 2.383 167 N HA -0.011 4.729 4.740 0.000 0.000 0.192 167 N C -0.061 175.551 175.510 0.169 0.000 1.141 167 N CA 0.115 53.288 53.050 0.206 0.000 0.851 167 N CB -0.829 37.725 38.487 0.111 0.000 0.976 167 N HN 0.596 nan 8.380 nan 0.000 0.465 168 N N -0.120 118.653 118.700 0.121 0.000 2.671 168 N HA 0.139 4.879 4.740 0.000 0.000 0.303 168 N C -1.362 174.189 175.510 0.069 0.000 1.351 168 N CA -0.155 52.942 53.050 0.078 0.000 0.991 168 N CB 0.220 38.726 38.487 0.031 0.000 1.307 168 N HN 0.183 nan 8.380 nan 0.000 0.512 169 T N -1.247 113.384 114.554 0.128 0.000 2.739 169 T HA 0.426 4.776 4.350 0.000 0.000 0.303 169 T C -0.960 173.820 174.700 0.135 0.000 1.389 169 T CA -0.653 61.487 62.100 0.067 0.000 1.001 169 T CB 0.503 69.347 68.868 -0.041 0.000 1.436 169 T HN 0.005 nan 8.240 nan 0.000 0.500 170 I N 2.456 123.053 120.570 0.044 0.000 2.634 170 I HA 0.282 4.453 4.170 0.000 0.000 0.284 170 I C -0.795 175.311 176.117 -0.018 0.000 1.124 170 I CA -0.222 61.125 61.300 0.078 0.000 1.417 170 I CB 0.410 38.424 38.000 0.024 0.000 1.396 170 I HN 0.527 nan 8.210 nan 0.000 0.571 171 Y N 4.173 124.488 120.300 0.025 0.000 2.364 171 Y HA 0.377 4.927 4.550 0.000 0.000 0.340 171 Y C -0.157 175.755 175.900 0.020 0.000 0.975 171 Y CA -0.751 57.365 58.100 0.027 0.000 1.089 171 Y CB 1.439 39.924 38.460 0.041 0.000 1.192 171 Y HN 0.527 nan 8.280 nan 0.000 0.454 172 N N 0.605 119.350 118.700 0.076 0.000 2.402 172 N HA 0.701 5.441 4.740 0.000 0.000 0.294 172 N C -1.092 174.454 175.510 0.061 0.000 1.203 172 N CA -1.021 52.061 53.050 0.052 0.000 0.838 172 N CB 1.243 39.734 38.487 0.007 0.000 1.306 172 N HN 0.650 nan 8.380 nan 0.000 0.510 173 A N 0.077 122.923 122.820 0.043 0.000 2.492 173 A HA 0.217 4.537 4.320 0.000 0.000 0.254 173 A C 1.227 178.829 177.584 0.030 0.000 1.091 173 A CA -0.059 52.001 52.037 0.038 0.000 0.768 173 A CB -0.302 18.713 19.000 0.025 0.000 1.028 173 A HN 0.801 nan 8.150 nan 0.000 0.498 174 S N 2.026 117.747 115.700 0.034 0.000 2.423 174 S HA 0.288 4.758 4.470 0.000 0.000 0.231 174 S C 0.817 175.428 174.600 0.017 0.000 1.014 174 S CA 0.908 59.123 58.200 0.026 0.000 0.965 174 S CB -0.323 62.895 63.200 0.031 0.000 0.785 174 S HN 1.905 nan 8.310 nan 0.000 0.495 175 A N 0.159 122.989 122.820 0.017 0.000 2.593 175 A HA 0.851 5.171 4.320 0.000 0.000 0.290 175 A C -0.641 176.950 177.584 0.010 0.000 1.126 175 A CA -0.546 51.498 52.037 0.012 0.000 0.695 175 A CB 0.783 19.790 19.000 0.011 0.000 1.290 175 A HN 0.844 nan 8.150 nan 0.000 0.414 176 A N -0.486 122.338 122.820 0.007 0.000 2.327 176 A HA 0.875 5.196 4.320 0.000 0.000 0.283 176 A C 0.562 178.150 177.584 0.005 0.000 1.127 176 A CA 0.416 52.456 52.037 0.006 0.000 0.810 176 A CB 0.419 19.422 19.000 0.004 0.000 1.066 176 A HN 2.699 nan 8.150 nan 0.000 0.492 177 G N 0.429 109.232 108.800 0.004 0.000 2.343 177 G HA2 0.366 4.326 3.960 0.000 0.000 0.289 177 G HA3 0.366 4.326 3.960 0.000 0.000 0.289 177 G C -1.161 173.740 174.900 0.002 0.000 1.295 177 G CA -0.604 44.498 45.100 0.003 0.000 0.869 177 G HN 0.815 nan 8.290 nan 0.000 0.522 178 K N 0.237 120.637 120.400 0.001 0.000 2.201 178 K HA 0.567 4.887 4.320 0.000 0.000 0.278 178 K C 0.075 176.674 176.600 -0.001 0.000 1.027 178 K CA -0.676 55.610 56.287 -0.001 0.000 0.909 178 K CB 0.648 33.147 32.500 -0.001 0.000 1.062 178 K HN 0.355 nan 8.250 nan 0.000 0.465 179 I N 6.226 126.793 120.570 -0.005 0.000 2.406 179 I HA -0.061 4.110 4.170 0.000 0.000 0.293 179 I C 1.350 177.463 176.117 -0.006 0.000 1.101 179 I CA -0.283 61.013 61.300 -0.006 0.000 1.334 179 I CB 0.845 38.836 38.000 -0.015 0.000 1.421 179 I HN 0.552 nan 8.210 nan 0.000 0.513 180 V N 3.404 123.317 119.914 -0.002 0.000 3.506 180 V HA 0.489 4.609 4.120 0.000 0.000 0.263 180 V C 0.739 176.833 176.094 0.000 0.000 1.203 180 V CA 0.497 62.797 62.300 -0.001 0.000 1.133 180 V CB -0.429 31.395 31.823 0.002 0.000 0.802 180 V HN 0.735 nan 8.190 nan 0.000 0.459 181 A N -0.066 122.754 122.820 0.000 0.000 2.594 181 A HA 0.796 5.116 4.320 0.000 0.000 0.296 181 A C -1.286 176.299 177.584 0.003 0.000 1.056 181 A CA -0.484 51.555 52.037 0.003 0.000 0.693 181 A CB 1.224 20.231 19.000 0.012 0.000 1.278 181 A HN 0.269 nan 8.150 nan 0.000 0.408 182 I N 2.179 122.750 120.570 0.002 0.000 2.517 182 I HA 0.337 4.508 4.170 0.000 0.000 0.280 182 I C -0.421 175.735 176.117 0.064 0.000 1.061 182 I CA -0.204 61.098 61.300 0.003 0.000 1.091 182 I CB 2.138 40.087 38.000 -0.086 0.000 1.205 182 I HN 0.598 nan 8.210 nan 0.000 0.459 183 T N 4.364 118.986 114.554 0.113 0.000 2.859 183 T HA 0.579 4.930 4.350 0.000 0.000 0.281 183 T C 0.273 175.105 174.700 0.221 0.000 1.005 183 T CA -0.485 61.694 62.100 0.132 0.000 1.025 183 T CB 1.798 70.711 68.868 0.075 0.000 0.977 183 T HN 0.599 nan 8.240 nan 0.000 0.458 184 A N 2.538 125.464 122.820 0.176 0.000 2.454 184 A HA 0.348 4.669 4.320 0.000 0.000 0.260 184 A C 1.427 178.988 177.584 -0.038 0.000 1.106 184 A CA -0.467 51.606 52.037 0.059 0.000 0.780 184 A CB -0.138 18.876 19.000 0.024 0.000 1.044 184 A HN 0.859 nan 8.150 nan 0.000 0.498 185 L N 2.895 124.037 121.223 -0.135 0.000 2.129 185 L HA -0.037 4.304 4.340 0.000 0.000 0.212 185 L C 1.111 177.934 176.870 -0.079 0.000 1.087 185 L CA 2.661 57.442 54.840 -0.099 0.000 0.757 185 L CB -0.353 41.621 42.059 -0.142 0.000 0.896 185 L HN 0.902 nan 8.230 nan 0.000 0.434 186 S N -3.264 112.378 115.700 -0.096 0.000 2.806 186 S HA 0.208 4.678 4.470 0.000 0.000 0.294 186 S C 0.230 174.791 174.600 -0.065 0.000 1.239 186 S CA 0.136 58.297 58.200 -0.065 0.000 1.052 186 S CB 0.043 63.207 63.200 -0.059 0.000 1.332 186 S HN 0.334 nan 8.310 nan 0.000 0.516 187 E N 1.022 121.193 120.200 -0.048 0.000 2.256 187 E HA 0.416 4.767 4.350 0.000 0.000 0.198 187 E C 1.534 178.108 176.600 -0.043 0.000 0.908 187 E CA 0.055 56.432 56.400 -0.040 0.000 0.915 187 E CB -0.105 29.580 29.700 -0.025 0.000 0.890 187 E HN 0.249 nan 8.360 nan 0.000 0.484 188 K N 0.595 120.970 120.400 -0.041 0.000 2.287 188 K HA 0.141 4.461 4.320 0.000 0.000 0.199 188 K C -0.070 176.501 176.600 -0.049 0.000 1.061 188 K CA 0.388 56.653 56.287 -0.037 0.000 0.976 188 K CB 0.533 33.018 32.500 -0.026 0.000 0.898 188 K HN -0.088 nan 8.250 nan 0.000 0.492 189 K N 2.462 122.828 120.400 -0.057 0.000 2.206 189 K HA 0.221 4.542 4.320 0.000 0.000 0.268 189 K C 0.453 176.987 176.600 -0.111 0.000 1.111 189 K CA -0.211 56.035 56.287 -0.069 0.000 0.955 189 K CB 0.425 32.891 32.500 -0.056 0.000 1.406 189 K HN 0.217 nan 8.250 nan 0.000 0.427 190 G N 0.734 109.454 108.800 -0.133 0.000 2.593 190 G HA2 0.371 4.332 3.960 0.000 0.000 0.279 190 G HA3 0.371 4.332 3.960 0.000 0.000 0.279 190 G C 0.377 175.099 174.900 -0.296 0.000 1.329 190 G CA 0.351 45.316 45.100 -0.224 0.000 1.036 190 G HN 0.742 nan 8.290 nan 0.000 0.555 191 G N -2.870 105.624 108.800 -0.510 0.000 2.434 191 G HA2 0.388 4.349 3.960 0.000 0.000 0.671 191 G HA3 0.388 4.349 3.960 0.000 0.000 0.671 191 G C -1.045 173.374 174.900 -0.802 0.000 1.280 191 G CA -0.444 44.354 45.100 -0.504 0.000 0.975 191 G HN 1.030 nan 8.290 nan 0.000 0.510 192 F N -0.305 119.605 119.950 -0.066 0.000 2.662 192 F HA 0.686 5.213 4.527 0.001 0.000 0.312 192 F C -0.052 175.723 175.800 -0.042 0.000 1.113 192 F CA -0.766 57.207 58.000 -0.046 0.000 0.951 192 F CB 2.344 41.319 39.000 -0.042 0.000 1.344 192 F HN 0.511 nan 8.300 nan 0.000 0.462 193 E N 1.175 121.499 120.200 0.206 0.000 2.216 193 E HA 0.536 4.887 4.350 0.000 0.000 0.260 193 E C -1.596 175.057 176.600 0.088 0.000 0.880 193 E CA -0.650 55.813 56.400 0.105 0.000 0.765 193 E CB 2.636 32.376 29.700 0.067 0.000 1.174 193 E HN 0.245 nan 8.360 nan 0.000 0.417 194 V N 2.865 122.817 119.914 0.063 0.000 2.328 194 V HA 0.187 4.307 4.120 0.000 0.000 0.278 194 V C -0.084 176.027 176.094 0.028 0.000 1.021 194 V CA -0.499 61.820 62.300 0.033 0.000 0.838 194 V CB 1.331 33.168 31.823 0.023 0.000 0.999 194 V HN 0.579 nan 8.190 nan 0.000 0.447 195 S N 6.418 122.130 115.700 0.020 0.000 2.452 195 S HA 0.598 5.069 4.470 0.000 0.000 0.284 195 S C -0.170 174.437 174.600 0.012 0.000 1.171 195 S CA -0.270 57.941 58.200 0.017 0.000 1.064 195 S CB 0.482 63.691 63.200 0.016 0.000 0.967 195 S HN 0.538 nan 8.310 nan 0.000 0.484 196 I N 2.806 123.384 120.570 0.013 0.000 2.382 196 I HA 0.267 4.438 4.170 0.000 0.000 0.286 196 I C 0.280 176.402 176.117 0.009 0.000 1.002 196 I CA -0.343 60.964 61.300 0.010 0.000 1.135 196 I CB 1.382 39.390 38.000 0.013 0.000 1.288 196 I HN 0.562 nan 8.210 nan 0.000 0.448 197 E N 7.695 127.899 120.200 0.006 0.000 2.105 197 E HA 0.213 4.563 4.350 0.000 0.000 0.285 197 E C -0.494 176.109 176.600 0.005 0.000 1.055 197 E CA -0.528 55.876 56.400 0.005 0.000 0.843 197 E CB 0.759 30.461 29.700 0.004 0.000 1.067 197 E HN 0.440 nan 8.360 nan 0.000 0.398 198 K N 2.128 122.532 120.400 0.005 0.000 2.149 198 K HA 0.142 4.463 4.320 0.000 0.000 0.245 198 K C 1.078 177.680 176.600 0.004 0.000 1.024 198 K CA 0.221 56.511 56.287 0.005 0.000 0.899 198 K CB 0.593 33.096 32.500 0.005 0.000 1.038 198 K HN 0.596 nan 8.250 nan 0.000 0.496 199 A N 1.670 124.492 122.820 0.003 0.000 2.024 199 A HA -0.221 4.099 4.320 0.000 0.000 0.220 199 A C 1.572 179.157 177.584 0.002 0.000 1.164 199 A CA 2.187 54.225 52.037 0.002 0.000 0.643 199 A CB -0.827 18.174 19.000 0.002 0.000 0.806 199 A HN 0.880 nan 8.150 nan 0.000 0.451 200 N N -2.070 116.632 118.700 0.003 0.000 2.463 200 N HA 0.287 5.027 4.740 0.000 0.000 0.181 200 N C 1.061 176.573 175.510 0.003 0.000 1.078 200 N CA 1.433 54.484 53.050 0.002 0.000 0.902 200 N CB -0.086 38.402 38.487 0.003 0.000 0.970 200 N HN 0.713 nan 8.380 nan 0.000 0.451 201 G N -0.892 107.910 108.800 0.003 0.000 2.201 201 G HA2 -0.251 3.709 3.960 0.000 0.000 0.212 201 G HA3 -0.251 3.709 3.960 0.000 0.000 0.212 201 G C -0.511 174.391 174.900 0.004 0.000 0.994 201 G CA -0.099 45.003 45.100 0.003 0.000 0.644 201 G HN 0.453 nan 8.290 nan 0.000 0.508 202 E N 0.272 120.474 120.200 0.004 0.000 2.354 202 E HA 0.475 4.825 4.350 0.000 0.000 0.269 202 E C -0.164 176.440 176.600 0.007 0.000 1.036 202 E CA -0.381 56.022 56.400 0.005 0.000 0.876 202 E CB 2.164 31.867 29.700 0.005 0.000 1.009 202 E HN 0.109 nan 8.360 nan 0.000 0.416 203 V N 3.768 123.687 119.914 0.007 0.000 2.398 203 V HA 0.222 4.343 4.120 0.000 0.000 0.286 203 V C 0.048 176.149 176.094 0.011 0.000 1.026 203 V CA -0.690 61.616 62.300 0.009 0.000 0.868 203 V CB 1.264 33.092 31.823 0.009 0.000 0.982 203 V HN 0.478 nan 8.190 nan 0.000 0.443 204 V N 3.512 123.434 119.914 0.014 0.000 2.630 204 V HA 0.792 4.912 4.120 0.000 0.000 0.305 204 V C -0.431 175.675 176.094 0.021 0.000 1.046 204 V CA -0.720 61.590 62.300 0.017 0.000 0.934 204 V CB 1.887 33.721 31.823 0.018 0.000 1.003 204 V HN 0.458 nan 8.190 nan 0.000 0.451 205 V N 2.899 122.828 119.914 0.025 0.000 2.350 205 V HA 0.434 4.555 4.120 0.000 0.000 0.285 205 V C -0.848 175.270 176.094 0.040 0.000 1.014 205 V CA -0.292 62.026 62.300 0.030 0.000 0.831 205 V CB 1.077 32.916 31.823 0.027 0.000 1.000 205 V HN 0.955 nan 8.190 nan 0.000 0.433 206 D N 4.343 124.772 120.400 0.049 0.000 2.280 206 D HA 0.333 4.974 4.640 0.000 0.000 0.243 206 D C 0.054 176.396 176.300 0.069 0.000 1.129 206 D CA -0.189 53.852 54.000 0.068 0.000 0.848 206 D CB 1.431 42.279 40.800 0.080 0.000 1.107 206 D HN 0.418 nan 8.370 nan 0.000 0.471 207 K N 2.223 122.664 120.400 0.069 0.000 2.201 207 K HA 0.505 4.825 4.320 0.000 0.000 0.278 207 K C -0.091 176.504 176.600 -0.010 0.000 1.027 207 K CA -0.402 55.908 56.287 0.038 0.000 0.909 207 K CB 1.460 33.978 32.500 0.031 0.000 1.062 207 K HN 0.333 nan 8.250 nan 0.000 0.465 208 I N 5.515 126.039 120.570 -0.076 0.000 2.439 208 I HA 0.263 4.433 4.170 0.000 0.000 0.285 208 I C -2.040 173.915 176.117 -0.270 0.000 1.021 208 I CA -2.502 58.622 61.300 -0.295 0.000 1.091 208 I CB 1.954 39.877 38.000 -0.129 0.000 1.242 208 I HN 0.433 nan 8.210 nan 0.000 0.439 209 P HA 0.148 nan 4.420 nan 0.000 0.273 209 P C -0.466 176.721 177.300 -0.188 0.000 1.250 209 P CA -0.340 62.629 63.100 -0.218 0.000 0.793 209 P CB 0.923 32.531 31.700 -0.154 0.000 1.011 210 A N 0.167 122.900 122.820 -0.145 0.000 2.407 210 A HA 0.529 4.849 4.320 0.000 0.000 0.248 210 A C 1.144 178.697 177.584 -0.051 0.000 1.082 210 A CA 0.862 52.825 52.037 -0.123 0.000 0.785 210 A CB -0.850 18.078 19.000 -0.120 0.000 1.020 210 A HN 0.842 nan 8.150 nan 0.000 0.489 211 G N 1.232 110.024 108.800 -0.012 0.000 2.650 211 G HA2 -0.040 3.920 3.960 0.000 0.000 0.193 211 G HA3 -0.040 3.920 3.960 0.000 0.000 0.193 211 G C -2.464 172.468 174.900 0.053 0.000 2.403 211 G CA 0.043 45.159 45.100 0.026 0.000 1.493 211 G HN 0.878 nan 8.290 nan 0.000 0.459 212 P HA 0.373 nan 4.420 nan 0.000 0.272 212 P C -1.265 176.101 177.300 0.110 0.000 1.223 212 P CA 0.265 63.422 63.100 0.094 0.000 0.784 212 P CB 1.078 32.855 31.700 0.128 0.000 0.923 213 D N 1.690 122.149 120.400 0.098 0.000 2.163 213 D HA 0.316 4.957 4.640 0.000 0.000 0.248 213 D C 0.553 176.885 176.300 0.052 0.000 1.035 213 D CA -0.420 53.639 54.000 0.097 0.000 0.872 213 D CB 1.366 42.206 40.800 0.068 0.000 1.183 213 D HN 0.257 nan 8.370 nan 0.000 0.445 214 L N 1.528 122.743 121.223 -0.013 0.000 2.452 214 L HA 0.236 4.577 4.340 0.000 0.000 0.267 214 L C 1.517 178.349 176.870 -0.065 0.000 1.188 214 L CA -0.108 54.675 54.840 -0.096 0.000 0.821 214 L CB 0.549 42.420 42.059 -0.312 0.000 1.102 214 L HN 0.459 nan 8.230 nan 0.000 0.470 215 I N -0.031 120.510 120.570 -0.048 0.000 4.225 215 I HA 0.219 4.390 4.170 0.000 0.000 0.327 215 I C -0.078 176.016 176.117 -0.040 0.000 1.422 215 I CA -0.415 60.866 61.300 -0.031 0.000 1.150 215 I CB 0.719 38.715 38.000 -0.006 0.000 1.192 215 I HN 0.289 nan 8.210 nan 0.000 0.440 216 V N -0.956 118.921 119.914 -0.062 0.000 2.919 216 V HA 0.719 4.840 4.120 0.000 0.000 0.316 216 V C -0.558 175.488 176.094 -0.079 0.000 1.077 216 V CA -0.644 61.621 62.300 -0.057 0.000 0.977 216 V CB 1.875 33.670 31.823 -0.046 0.000 1.039 216 V HN 0.114 nan 8.190 nan 0.000 0.441 217 K N 0.856 121.221 120.400 -0.059 0.000 2.340 217 K HA 0.463 4.783 4.320 0.000 0.000 0.244 217 K C -0.412 176.160 176.600 -0.047 0.000 0.973 217 K CA -0.655 55.597 56.287 -0.059 0.000 0.828 217 K CB 1.785 34.260 32.500 -0.042 0.000 1.226 217 K HN 0.970 nan 8.250 nan 0.000 0.437 218 E N 0.265 120.438 120.200 -0.046 0.000 2.413 218 E HA 0.167 4.517 4.350 0.000 0.000 0.263 218 E C 0.391 176.978 176.600 -0.021 0.000 1.015 218 E CA 1.167 57.548 56.400 -0.031 0.000 0.916 218 E CB 0.253 29.937 29.700 -0.026 0.000 0.947 218 E HN 0.709 nan 8.360 nan 0.000 0.440 219 G N 3.126 111.916 108.800 -0.015 0.000 2.225 219 G HA2 -0.345 3.615 3.960 0.000 0.000 0.254 219 G HA3 -0.345 3.615 3.960 0.000 0.000 0.254 219 G C 0.279 175.173 174.900 -0.011 0.000 0.988 219 G CA 0.489 45.582 45.100 -0.011 0.000 0.625 219 G HN 0.604 nan 8.290 nan 0.000 0.527 220 Q N 1.743 121.534 119.800 -0.014 0.000 2.314 220 Q HA 0.510 4.850 4.340 0.000 0.000 0.258 220 Q C 0.655 176.650 176.000 -0.009 0.000 0.954 220 Q CA 0.400 56.196 55.803 -0.013 0.000 0.890 220 Q CB 0.502 29.229 28.738 -0.018 0.000 1.210 220 Q HN 0.494 nan 8.270 nan 0.000 0.410 221 T N 0.310 114.860 114.554 -0.006 0.000 2.845 221 T HA 0.554 4.904 4.350 0.000 0.000 0.288 221 T C 0.027 174.725 174.700 -0.003 0.000 0.980 221 T CA -0.793 61.304 62.100 -0.003 0.000 1.071 221 T CB 1.125 69.992 68.868 -0.002 0.000 0.941 221 T HN 0.426 nan 8.240 nan 0.000 0.487 222 V N 0.196 120.110 119.914 -0.000 0.000 3.001 222 V HA 0.696 4.817 4.120 0.000 0.000 0.314 222 V C -0.771 175.325 176.094 0.003 0.000 1.099 222 V CA -1.220 61.081 62.300 0.001 0.000 0.989 222 V CB 1.973 33.798 31.823 0.003 0.000 1.040 222 V HN 0.849 nan 8.190 nan 0.000 0.434 223 Q N 1.460 121.263 119.800 0.004 0.000 2.205 223 Q HA 0.690 5.030 4.340 0.000 0.000 0.249 223 Q C 0.240 176.244 176.000 0.006 0.000 0.948 223 Q CA -0.239 55.566 55.803 0.004 0.000 0.895 223 Q CB 1.844 30.584 28.738 0.003 0.000 1.249 223 Q HN 1.216 nan 8.270 nan 0.000 0.458 224 A N 1.458 124.281 122.820 0.005 0.000 2.511 224 A HA 0.096 4.416 4.320 0.000 0.000 0.242 224 A C 0.276 177.863 177.584 0.005 0.000 1.069 224 A CA 0.292 52.333 52.037 0.006 0.000 0.763 224 A CB -0.059 18.943 19.000 0.004 0.000 1.001 224 A HN 0.856 nan 8.150 nan 0.000 0.498 225 D N -0.667 119.737 120.400 0.006 0.000 3.046 225 D HA -0.169 4.471 4.640 0.000 0.000 0.210 225 D C 0.432 176.735 176.300 0.005 0.000 1.124 225 D CA 1.724 55.726 54.000 0.003 0.000 0.986 225 D CB -0.977 39.821 40.800 -0.004 0.000 1.118 225 D HN 0.914 nan 8.370 nan 0.000 0.416 226 Q N 0.904 120.709 119.800 0.009 0.000 2.332 226 Q HA 0.247 4.587 4.340 0.000 0.000 0.263 226 Q C -2.562 173.448 176.000 0.017 0.000 0.979 226 Q CA -1.168 54.641 55.803 0.010 0.000 0.885 226 Q CB 1.016 29.759 28.738 0.008 0.000 1.218 226 Q HN -0.104 nan 8.270 nan 0.000 0.405 227 P HA -0.059 nan 4.420 nan 0.000 0.265 227 P C -0.471 176.850 177.300 0.035 0.000 1.193 227 P CA 0.554 63.672 63.100 0.030 0.000 0.765 227 P CB 0.479 32.193 31.700 0.025 0.000 0.823 228 L N 1.321 122.578 121.223 0.057 0.000 2.664 228 L HA 0.190 4.530 4.340 0.000 0.000 0.233 228 L C 1.084 177.978 176.870 0.040 0.000 1.113 228 L CA 0.368 55.233 54.840 0.043 0.000 0.896 228 L CB 0.014 42.109 42.059 0.060 0.000 1.163 228 L HN 0.473 nan 8.230 nan 0.000 0.497 229 T N -3.491 111.105 114.554 0.070 0.000 2.812 229 T HA 0.305 4.655 4.350 0.000 0.000 0.294 229 T C -0.453 174.287 174.700 0.066 0.000 1.159 229 T CA -0.892 61.251 62.100 0.070 0.000 1.008 229 T CB 1.863 70.804 68.868 0.121 0.000 1.289 229 T HN 0.218 nan 8.240 nan 0.000 0.514 230 N N 0.565 119.301 118.700 0.061 0.000 2.443 230 N HA 0.293 5.033 4.740 0.000 0.000 0.294 230 N C -0.524 175.027 175.510 0.068 0.000 1.289 230 N CA -0.909 52.173 53.050 0.053 0.000 0.966 230 N CB 0.456 38.969 38.487 0.043 0.000 1.122 230 N HN 0.589 nan 8.380 nan 0.000 0.569 231 N N 0.305 119.038 118.700 0.056 0.000 2.469 231 N HA 0.263 5.003 4.740 0.000 0.000 0.253 231 N C -1.890 173.655 175.510 0.057 0.000 0.970 231 N CA -2.353 50.731 53.050 0.057 0.000 0.940 231 N CB 1.101 39.612 38.487 0.040 0.000 1.128 231 N HN 0.474 nan 8.380 nan 0.000 0.503 232 P HA -0.026 nan 4.420 nan 0.000 0.236 232 P C -0.082 177.248 177.300 0.050 0.000 1.177 232 P CA 0.098 63.234 63.100 0.061 0.000 0.773 232 P CB 0.279 32.023 31.700 0.072 0.000 0.878 233 N N 1.478 120.206 118.700 0.047 0.000 2.454 233 N HA 0.034 4.774 4.740 0.000 0.000 0.260 233 N C 0.871 176.401 175.510 0.033 0.000 1.218 233 N CA 0.242 53.314 53.050 0.037 0.000 0.904 233 N CB 0.619 39.127 38.487 0.035 0.000 1.065 233 N HN -0.126 nan 8.380 nan 0.000 0.462 234 V N 0.537 120.467 119.914 0.026 0.000 3.432 234 V HA 0.568 4.688 4.120 0.000 0.000 0.298 234 V C 0.881 176.980 176.094 0.009 0.000 1.464 234 V CA 0.324 62.641 62.300 0.029 0.000 1.046 234 V CB -0.015 31.833 31.823 0.041 0.000 0.887 234 V HN 0.496 nan 8.190 nan 0.000 0.441 235 G N -0.333 108.458 108.800 -0.015 0.000 2.702 235 G HA2 0.809 4.769 3.960 0.000 0.000 0.254 235 G HA3 0.809 4.769 3.960 0.000 0.000 0.254 235 G C -0.093 174.788 174.900 -0.032 0.000 1.380 235 G CA -0.442 44.619 45.100 -0.064 0.000 1.042 235 G HN 1.263 nan 8.290 nan 0.000 0.557 236 G N -2.329 106.433 108.800 -0.063 0.000 2.368 236 G HA2 0.484 4.444 3.960 0.000 0.000 0.293 236 G HA3 0.484 4.444 3.960 0.000 0.000 0.293 236 G C -2.144 172.760 174.900 0.006 0.000 1.467 236 G CA -0.658 44.439 45.100 -0.004 0.000 0.804 236 G HN 0.848 nan 8.290 nan 0.000 0.535 237 F N 0.640 120.523 119.950 -0.112 0.000 2.508 237 F HA 0.851 5.378 4.527 0.000 0.000 0.325 237 F C 0.256 176.007 175.800 -0.082 0.000 1.090 237 F CA -0.262 57.660 58.000 -0.130 0.000 0.945 237 F CB 2.219 41.162 39.000 -0.094 0.000 1.156 237 F HN 0.864 nan 8.300 nan 0.000 0.463 238 G N 4.158 112.407 108.800 -0.919 0.000 2.659 238 G HA2 0.572 4.533 3.960 0.000 0.000 0.296 238 G HA3 0.572 4.533 3.960 0.000 0.000 0.296 238 G C -2.100 172.246 174.900 -0.925 0.000 1.369 238 G CA -0.789 43.888 45.100 -0.705 0.000 0.937 238 G HN 0.638 nan 8.290 nan 0.000 0.485 239 Q N -0.891 118.594 119.800 -0.526 0.000 2.399 239 Q HA 0.756 5.096 4.340 0.000 0.000 0.276 239 Q C -0.807 175.149 176.000 -0.074 0.000 1.098 239 Q CA -1.045 54.557 55.803 -0.334 0.000 0.827 239 Q CB 2.840 31.442 28.738 -0.227 0.000 1.386 239 Q HN 0.862 nan 8.270 nan 0.000 0.443 240 A N 1.202 124.065 122.820 0.071 0.000 2.549 240 A HA 0.601 4.922 4.320 0.000 0.000 0.297 240 A C -1.652 176.017 177.584 0.142 0.000 1.061 240 A CA -0.560 51.550 52.037 0.121 0.000 0.690 240 A CB 2.109 21.218 19.000 0.181 0.000 1.287 240 A HN 0.711 nan 8.150 nan 0.000 0.402 241 E N 0.354 120.604 120.200 0.084 0.000 2.266 241 E HA 0.719 5.070 4.350 0.000 0.000 0.268 241 E C -0.788 175.797 176.600 -0.026 0.000 0.879 241 E CA -0.324 56.101 56.400 0.043 0.000 0.762 241 E CB 2.199 31.951 29.700 0.087 0.000 1.199 241 E HN 0.743 nan 8.360 nan 0.000 0.422 242 T N 1.512 116.006 114.554 -0.099 0.000 2.647 242 T HA 0.424 4.774 4.350 0.000 0.000 0.295 242 T C -1.805 172.810 174.700 -0.141 0.000 1.126 242 T CA -0.539 61.505 62.100 -0.093 0.000 1.040 242 T CB 1.321 70.146 68.868 -0.072 0.000 1.472 242 T HN 0.642 nan 8.240 nan 0.000 0.500 243 E N 0.267 120.401 120.200 -0.109 0.000 2.449 243 E HA 0.784 5.135 4.350 0.000 0.000 0.278 243 E C -1.486 175.056 176.600 -0.097 0.000 0.992 243 E CA -1.020 55.313 56.400 -0.113 0.000 0.807 243 E CB 2.447 32.095 29.700 -0.088 0.000 1.350 243 E HN 0.626 nan 8.360 nan 0.000 0.462 244 I N 0.858 121.375 120.570 -0.089 0.000 2.787 244 I HA 0.307 4.477 4.170 0.000 0.000 0.294 244 I C -1.786 174.318 176.117 -0.022 0.000 1.365 244 I CA -1.045 60.203 61.300 -0.087 0.000 1.029 244 I CB 2.207 40.112 38.000 -0.158 0.000 1.313 244 I HN 0.471 nan 8.210 nan 0.000 0.431 245 V N 6.926 126.826 119.914 -0.023 0.000 2.394 245 V HA 0.326 4.446 4.120 0.000 0.000 0.282 245 V C -0.283 175.856 176.094 0.075 0.000 1.031 245 V CA -0.609 61.700 62.300 0.015 0.000 0.881 245 V CB 1.505 33.320 31.823 -0.014 0.000 0.982 245 V HN 0.453 nan 8.190 nan 0.000 0.451 246 L N 6.300 127.627 121.223 0.174 0.000 2.268 246 L HA 0.384 4.724 4.340 0.000 0.000 0.289 246 L C 0.422 177.426 176.870 0.224 0.000 1.064 246 L CA 0.409 55.381 54.840 0.220 0.000 0.824 246 L CB 0.736 42.986 42.059 0.318 0.000 1.202 246 L HN 0.692 nan 8.230 nan 0.000 0.433 247 Q N 2.961 122.843 119.800 0.137 0.000 2.421 247 Q HA 0.118 4.459 4.340 0.000 0.000 0.255 247 Q C -0.192 175.852 176.000 0.073 0.000 1.013 247 Q CA 0.072 55.921 55.803 0.077 0.000 0.895 247 Q CB 0.529 29.274 28.738 0.012 0.000 1.271 247 Q HN 0.550 nan 8.270 nan 0.000 0.460 248 N N 2.551 121.137 118.700 -0.191 0.000 2.800 248 N HA 0.240 4.981 4.740 0.000 0.000 0.240 248 N C -2.450 172.858 175.510 -0.336 0.000 1.096 248 N CA -1.659 51.004 53.050 -0.645 0.000 0.877 248 N CB 0.727 38.488 38.487 -1.210 0.000 1.138 248 N HN 0.383 nan 8.380 nan 0.000 0.509 249 P HA 0.577 nan 4.420 nan 0.000 0.274 249 P C -1.291 175.945 177.300 -0.107 0.000 1.256 249 P CA -0.579 62.456 63.100 -0.108 0.000 0.795 249 P CB 1.299 32.969 31.700 -0.051 0.000 1.038 250 A N 0.568 123.345 122.820 -0.071 0.000 2.449 250 A HA 0.466 4.786 4.320 0.000 0.000 0.304 250 A C -0.669 176.890 177.584 -0.042 0.000 1.004 250 A CA -0.888 51.116 52.037 -0.056 0.000 0.871 250 A CB 0.489 19.445 19.000 -0.072 0.000 1.092 250 A HN 0.801 nan 8.150 nan 0.000 0.364 251 R N 0.000 120.483 120.500 -0.029 0.000 2.786 251 R HA 0.000 4.340 4.340 0.000 0.000 0.208 251 R CA 0.000 56.086 56.100 -0.023 0.000 0.921 251 R CB 0.000 30.290 30.300 -0.017 0.000 0.687 251 R HN 0.000 nan 8.270 nan 0.000 0.535