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 2jb8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDTTVPTFSL AELQQGLHQD EFRRCLRDKG LFYLTDCGLT DTELKSAKDL DATA SEQUENCE VIDFFEHGSE AEKRAVTSPV PTMRRGFTGL XXXXXXXXXX XXXXXXXSMC DATA SEQUENCE YSMGTADNLF PSGDFERIWT QYFDRQYTAS RAVAREVLRA TGTEPDGGVE DATA SEQUENCE AFLDCEPLLR FRYFPQXXXX XXXXXXXXRM APHYDLSMVT LIQQTPCANG DATA SEQUENCE FVSLQAEVGG AFTDLPYRPD AVLVFCGAIA TLVTGGQVKA PRHHVAAPXX DATA SEQUENCE XXXXGSSRTS SVFFLRPNAD FTFSVPLARE CGFDVSLDGE TATFQDWIGG DATA SEQUENCE NYVNIRRT 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 D N 1.680 122.082 120.400 0.003 0.000 2.346 2 D HA 0.071 4.711 4.640 0.000 0.000 0.267 2 D C 0.480 176.785 176.300 0.007 0.000 1.320 2 D CA 1.064 55.067 54.000 0.005 0.000 0.951 2 D CB 0.889 41.693 40.800 0.005 0.000 1.079 2 D HN 0.077 nan 8.370 nan 0.000 0.509 3 T N 2.591 117.148 114.554 0.006 0.000 3.244 3 T HA 0.088 4.439 4.350 0.000 0.000 0.254 3 T C 0.110 174.819 174.700 0.015 0.000 1.024 3 T CA -0.207 61.897 62.100 0.006 0.000 0.920 3 T CB -0.175 68.693 68.868 0.001 0.000 1.042 3 T HN 0.258 nan 8.240 nan 0.000 0.572 4 T N 1.963 116.527 114.554 0.017 0.000 2.832 4 T HA 0.327 4.677 4.350 0.000 0.000 0.296 4 T C 0.098 174.824 174.700 0.043 0.000 0.968 4 T CA -0.367 61.747 62.100 0.022 0.000 1.107 4 T CB 1.295 70.165 68.868 0.004 0.000 0.916 4 T HN -0.002 nan 8.240 nan 0.000 0.517 5 V N 7.970 127.927 119.914 0.071 0.000 2.415 5 V HA 0.175 4.295 4.120 0.000 0.000 0.267 5 V C -1.322 174.850 176.094 0.129 0.000 1.042 5 V CA -1.286 61.081 62.300 0.113 0.000 1.000 5 V CB -0.133 31.778 31.823 0.147 0.000 1.015 5 V HN 0.761 nan 8.190 nan 0.000 0.478 6 P HA 0.346 nan 4.420 nan 0.000 0.276 6 P C -0.445 176.844 177.300 -0.019 0.000 1.261 6 P CA -0.314 62.749 63.100 -0.062 0.000 0.800 6 P CB 0.914 32.504 31.700 -0.184 0.000 1.066 7 T N 0.772 115.164 114.554 -0.270 0.000 2.841 7 T HA 0.594 4.944 4.350 0.000 0.000 0.283 7 T C -0.683 173.691 174.700 -0.544 0.000 1.000 7 T CA -0.020 61.986 62.100 -0.156 0.000 0.977 7 T CB 0.402 69.215 68.868 -0.091 0.000 0.979 7 T HN 0.155 nan 8.240 nan 0.000 0.446 8 F N 0.993 120.987 119.950 0.073 0.000 2.532 8 F HA 0.562 5.090 4.527 0.001 0.000 0.321 8 F C 0.744 176.530 175.800 -0.024 0.000 1.089 8 F CA -0.997 56.970 58.000 -0.055 0.000 0.926 8 F CB 1.929 40.821 39.000 -0.180 0.000 1.168 8 F HN 0.437 nan 8.300 nan 0.000 0.459 9 S N 2.865 118.645 115.700 0.134 0.000 2.499 9 S HA 0.164 4.634 4.470 0.000 0.000 0.275 9 S C 0.940 175.565 174.600 0.042 0.000 1.257 9 S CA -0.677 57.570 58.200 0.077 0.000 1.050 9 S CB 0.518 63.754 63.200 0.060 0.000 0.937 9 S HN 0.695 nan 8.310 nan 0.000 0.490 10 L N 6.858 128.092 121.223 0.018 0.000 2.017 10 L HA 0.067 4.407 4.340 0.000 0.000 0.208 10 L C 2.457 179.294 176.870 -0.056 0.000 1.073 10 L CA 2.612 57.430 54.840 -0.037 0.000 0.745 10 L CB -1.458 40.591 42.059 -0.017 0.000 0.894 10 L HN 0.858 nan 8.230 nan 0.000 0.432 11 A N -0.732 122.071 122.820 -0.028 0.000 1.883 11 A HA -0.271 4.049 4.320 0.000 0.000 0.217 11 A C 2.199 179.762 177.584 -0.035 0.000 1.186 11 A CA 2.045 54.063 52.037 -0.031 0.000 0.624 11 A CB -0.742 18.247 19.000 -0.019 0.000 0.822 11 A HN 0.627 nan 8.150 nan 0.000 0.444 12 E N -0.343 119.854 120.200 -0.005 0.000 2.077 12 E HA -0.145 4.205 4.350 0.000 0.000 0.193 12 E C 1.994 178.558 176.600 -0.061 0.000 0.989 12 E CA 1.136 57.538 56.400 0.004 0.000 0.800 12 E CB -0.283 29.504 29.700 0.146 0.000 0.746 12 E HN 0.641 nan 8.360 nan 0.000 0.452 13 L N 0.761 121.926 121.223 -0.095 0.000 2.046 13 L HA -0.241 4.099 4.340 0.000 0.000 0.208 13 L C 2.518 179.278 176.870 -0.184 0.000 1.077 13 L CA 1.265 55.963 54.840 -0.236 0.000 0.747 13 L CB -0.415 41.342 42.059 -0.503 0.000 0.896 13 L HN 0.156 nan 8.230 nan 0.000 0.432 14 Q N -0.263 119.456 119.800 -0.136 0.000 2.234 14 Q HA -0.250 4.090 4.340 0.000 0.000 0.206 14 Q C 1.985 177.936 176.000 -0.081 0.000 0.980 14 Q CA 1.266 57.011 55.803 -0.096 0.000 0.869 14 Q CB -0.105 28.589 28.738 -0.073 0.000 0.912 14 Q HN 0.599 nan 8.270 nan 0.000 0.436 15 Q N -0.860 118.889 119.800 -0.085 0.000 2.482 15 Q HA 0.041 4.381 4.340 0.000 0.000 0.209 15 Q C 0.791 176.735 176.000 -0.094 0.000 0.961 15 Q CA 0.450 56.205 55.803 -0.080 0.000 0.945 15 Q CB 0.476 29.166 28.738 -0.079 0.000 1.012 15 Q HN 0.531 nan 8.270 nan 0.000 0.515 16 G N 0.848 109.583 108.800 -0.109 0.000 2.137 16 G HA2 -0.264 3.696 3.960 0.000 0.000 0.237 16 G HA3 -0.264 3.696 3.960 0.000 0.000 0.237 16 G C -0.098 174.714 174.900 -0.147 0.000 1.002 16 G CA -0.174 44.862 45.100 -0.107 0.000 0.702 16 G HN 0.220 nan 8.290 nan 0.000 0.515 17 L N -0.203 120.884 121.223 -0.226 0.000 2.399 17 L HA 0.529 4.870 4.340 0.000 0.000 0.266 17 L C 1.405 178.038 176.870 -0.396 0.000 1.114 17 L CA -0.888 53.692 54.840 -0.434 0.000 0.804 17 L CB 0.570 42.214 42.059 -0.692 0.000 1.146 17 L HN 0.446 nan 8.230 nan 0.000 0.451 18 H N 1.000 120.077 119.070 0.012 0.000 2.791 18 H HA -0.176 4.380 4.556 0.000 0.000 0.302 18 H C 0.950 176.296 175.328 0.030 0.000 1.198 18 H CA 0.354 56.438 56.048 0.060 0.000 1.145 18 H CB -1.130 28.730 29.762 0.163 0.000 1.385 18 H HN 0.682 nan 8.280 nan 0.000 0.409 19 Q N 0.433 120.268 119.800 0.059 0.000 2.119 19 Q HA -0.091 4.249 4.340 0.000 0.000 0.201 19 Q C 1.522 177.568 176.000 0.077 0.000 0.972 19 Q CA 1.366 57.203 55.803 0.058 0.000 0.847 19 Q CB 0.124 28.873 28.738 0.018 0.000 0.903 19 Q HN 0.531 nan 8.270 nan 0.000 0.433 20 D N 0.821 121.266 120.400 0.074 0.000 2.097 20 D HA -0.136 4.504 4.640 0.000 0.000 0.195 20 D C 1.857 178.210 176.300 0.087 0.000 0.989 20 D CA 1.083 55.121 54.000 0.063 0.000 0.827 20 D CB 0.001 40.837 40.800 0.059 0.000 0.966 20 D HN 0.235 nan 8.370 nan 0.000 0.456 21 E N -0.230 120.066 120.200 0.160 0.000 2.077 21 E HA -0.132 4.218 4.350 0.000 0.000 0.193 21 E C 1.781 178.521 176.600 0.232 0.000 0.989 21 E CA 0.486 57.029 56.400 0.239 0.000 0.800 21 E CB -0.288 29.626 29.700 0.356 0.000 0.746 21 E HN 0.216 nan 8.360 nan 0.000 0.452 22 F N 1.256 121.106 119.950 -0.167 0.000 2.084 22 F HA -0.086 4.441 4.527 0.000 0.000 0.296 22 F C 2.167 177.787 175.800 -0.299 0.000 1.111 22 F CA 1.476 59.119 58.000 -0.596 0.000 1.224 22 F CB -0.099 38.433 39.000 -0.779 0.000 0.991 22 F HN -0.170 nan 8.300 nan 0.000 0.471 23 R N -0.075 120.312 120.500 -0.189 0.000 2.083 23 R HA -0.170 4.170 4.340 0.000 0.000 0.237 23 R C 2.429 178.632 176.300 -0.163 0.000 1.137 23 R CA 1.853 57.828 56.100 -0.208 0.000 0.951 23 R CB -0.307 29.943 30.300 -0.083 0.000 0.851 23 R HN 0.282 nan 8.270 nan 0.000 0.434 24 R N -0.202 120.256 120.500 -0.070 0.000 2.081 24 R HA -0.178 4.163 4.340 0.000 0.000 0.235 24 R C 2.619 178.903 176.300 -0.027 0.000 1.131 24 R CA 1.541 57.624 56.100 -0.027 0.000 0.960 24 R CB -0.823 29.489 30.300 0.021 0.000 0.856 24 R HN 0.368 nan 8.270 nan 0.000 0.436 25 C N 1.163 120.456 119.300 -0.011 0.000 2.413 25 C HA -0.069 4.391 4.460 0.000 0.000 0.276 25 C C 2.569 177.534 174.990 -0.042 0.000 1.236 25 C CA 0.731 59.773 59.018 0.040 0.000 1.735 25 C CB -1.030 26.826 27.740 0.193 0.000 2.031 25 C HN 0.436 nan 8.230 nan 0.000 0.474 26 L N 0.453 121.538 121.223 -0.230 0.000 2.042 26 L HA -0.140 4.200 4.340 0.000 0.000 0.210 26 L C 3.070 179.888 176.870 -0.087 0.000 1.076 26 L CA 2.076 56.796 54.840 -0.200 0.000 0.749 26 L CB -0.837 40.989 42.059 -0.388 0.000 0.893 26 L HN 0.421 nan 8.230 nan 0.000 0.432 27 R N -0.041 120.406 120.500 -0.088 0.000 2.062 27 R HA -0.126 4.214 4.340 0.000 0.000 0.229 27 R C 1.483 177.765 176.300 -0.030 0.000 1.128 27 R CA 1.672 57.741 56.100 -0.052 0.000 0.960 27 R CB 0.061 30.330 30.300 -0.051 0.000 0.855 27 R HN 0.332 nan 8.270 nan 0.000 0.432 28 D N -0.645 119.744 120.400 -0.019 0.000 2.355 28 D HA 0.020 4.660 4.640 0.000 0.000 0.206 28 D C 1.106 177.406 176.300 0.000 0.000 1.010 28 D CA 0.818 54.812 54.000 -0.010 0.000 0.875 28 D CB 0.531 41.330 40.800 -0.002 0.000 0.966 28 D HN 0.250 nan 8.370 nan 0.000 0.512 29 K N -1.042 119.373 120.400 0.024 0.000 2.485 29 K HA 0.247 4.567 4.320 0.000 0.000 0.200 29 K C 1.132 177.778 176.600 0.077 0.000 1.352 29 K CA 0.603 56.919 56.287 0.048 0.000 0.953 29 K CB 1.548 34.098 32.500 0.082 0.000 1.387 29 K HN -0.009 nan 8.250 nan 0.000 0.512 30 G N 2.656 111.518 108.800 0.105 0.000 2.153 30 G HA2 -0.247 3.713 3.960 0.000 0.000 0.252 30 G HA3 -0.247 3.713 3.960 0.000 0.000 0.252 30 G C -0.077 174.946 174.900 0.205 0.000 0.994 30 G CA 0.964 46.148 45.100 0.140 0.000 0.698 30 G HN 0.329 nan 8.290 nan 0.000 0.521 31 L N -3.116 118.255 121.223 0.245 0.000 2.622 31 L HA 0.968 5.308 4.340 0.000 0.000 0.258 31 L C -0.689 176.323 176.870 0.236 0.000 0.996 31 L CA -1.609 53.296 54.840 0.108 0.000 0.858 31 L CB 1.774 43.900 42.059 0.111 0.000 1.449 31 L HN 0.804 nan 8.230 nan 0.000 0.411 32 F N -1.489 118.429 119.950 -0.053 0.000 2.769 32 F HA 0.595 5.122 4.527 0.000 0.000 0.313 32 F C -1.815 173.898 175.800 -0.146 0.000 1.146 32 F CA -1.183 56.829 58.000 0.020 0.000 0.934 32 F CB 0.449 39.659 39.000 0.351 0.000 1.283 32 F HN 0.478 nan 8.300 nan 0.000 0.443 33 Y N 1.715 122.114 120.300 0.166 0.000 2.304 33 Y HA 0.609 5.159 4.550 0.000 0.000 0.327 33 Y C -0.280 175.763 175.900 0.238 0.000 1.209 33 Y CA -0.429 57.705 58.100 0.058 0.000 1.299 33 Y CB 1.420 39.869 38.460 -0.018 0.000 1.249 33 Y HN 0.669 nan 8.280 nan 0.000 0.519 34 L N 3.668 125.070 121.223 0.297 0.000 2.376 34 L HA 0.523 4.863 4.340 0.000 0.000 0.275 34 L C -0.130 176.823 176.870 0.138 0.000 0.987 34 L CA -0.284 54.722 54.840 0.276 0.000 0.828 34 L CB 1.314 43.524 42.059 0.251 0.000 1.249 34 L HN 0.778 nan 8.230 nan 0.000 0.409 35 T N -0.553 114.064 114.554 0.104 0.000 2.923 35 T HA 0.485 4.836 4.350 0.000 0.000 0.281 35 T C -0.339 174.376 174.700 0.025 0.000 0.995 35 T CA -0.458 61.664 62.100 0.037 0.000 0.985 35 T CB 1.088 69.959 68.868 0.006 0.000 1.114 35 T HN 0.603 nan 8.240 nan 0.000 0.548 36 D N -0.599 119.802 120.400 0.001 0.000 2.699 36 D HA -0.147 4.494 4.640 0.000 0.000 0.239 36 D C 0.844 177.137 176.300 -0.012 0.000 1.136 36 D CA 0.969 54.965 54.000 -0.007 0.000 0.668 36 D CB -1.885 38.913 40.800 -0.003 0.000 1.060 36 D HN 0.920 nan 8.370 nan 0.000 0.429 37 C N -2.944 116.346 119.300 -0.017 0.000 3.255 37 C HA 0.698 5.158 4.460 0.000 0.000 0.282 37 C C 1.763 176.723 174.990 -0.050 0.000 1.441 37 C CA 0.407 59.406 59.018 -0.031 0.000 1.785 37 C CB 0.008 27.733 27.740 -0.024 0.000 2.583 37 C HN 0.819 nan 8.230 nan 0.000 0.615 38 G N 1.456 110.231 108.800 -0.041 0.000 2.148 38 G HA2 -0.220 3.740 3.960 0.000 0.000 0.254 38 G HA3 -0.220 3.740 3.960 0.000 0.000 0.254 38 G C -0.245 174.629 174.900 -0.043 0.000 0.981 38 G CA 0.464 45.537 45.100 -0.044 0.000 0.670 38 G HN 0.678 nan 8.290 nan 0.000 0.528 39 L N 2.318 123.519 121.223 -0.036 0.000 2.337 39 L HA 0.458 4.798 4.340 0.000 0.000 0.269 39 L C 0.923 177.795 176.870 0.004 0.000 1.018 39 L CA -0.171 54.657 54.840 -0.020 0.000 0.876 39 L CB 1.270 43.304 42.059 -0.041 0.000 1.236 39 L HN 0.352 nan 8.230 nan 0.000 0.436 40 T N -3.187 111.374 114.554 0.012 0.000 2.922 40 T HA 0.145 4.495 4.350 0.000 0.000 0.285 40 T C 0.723 175.436 174.700 0.022 0.000 1.005 40 T CA -0.700 61.403 62.100 0.005 0.000 1.061 40 T CB 2.146 71.010 68.868 -0.007 0.000 1.007 40 T HN 0.423 nan 8.240 nan 0.000 0.502 41 D N 1.116 121.526 120.400 0.017 0.000 2.178 41 D HA -0.142 4.499 4.640 0.000 0.000 0.201 41 D C 2.294 178.612 176.300 0.030 0.000 0.980 41 D CA 2.136 56.165 54.000 0.049 0.000 0.842 41 D CB -0.267 40.562 40.800 0.050 0.000 0.948 41 D HN 0.835 nan 8.370 nan 0.000 0.472 42 T N -2.112 112.444 114.554 0.004 0.000 2.746 42 T HA -0.162 4.188 4.350 0.000 0.000 0.267 42 T C 1.861 176.528 174.700 -0.055 0.000 1.039 42 T CA 1.236 63.326 62.100 -0.018 0.000 1.142 42 T CB -0.444 68.412 68.868 -0.021 0.000 0.866 42 T HN 0.187 nan 8.240 nan 0.000 0.444 43 E N 0.550 120.715 120.200 -0.058 0.000 2.047 43 E HA -0.104 4.246 4.350 0.000 0.000 0.191 43 E C 2.197 178.651 176.600 -0.243 0.000 0.987 43 E CA 1.123 57.454 56.400 -0.116 0.000 0.799 43 E CB -0.229 29.448 29.700 -0.038 0.000 0.752 43 E HN 0.451 nan 8.360 nan 0.000 0.449 44 L N 1.757 122.895 121.223 -0.142 0.000 2.021 44 L HA -0.249 4.091 4.340 0.000 0.000 0.215 44 L C 2.017 178.757 176.870 -0.218 0.000 1.074 44 L CA 2.015 56.740 54.840 -0.191 0.000 0.760 44 L CB -0.294 41.803 42.059 0.063 0.000 0.889 44 L HN -0.029 nan 8.230 nan 0.000 0.433 45 K N -0.919 119.416 120.400 -0.107 0.000 2.097 45 K HA -0.138 4.183 4.320 0.000 0.000 0.205 45 K C 2.337 178.844 176.600 -0.155 0.000 1.050 45 K CA 1.328 57.567 56.287 -0.080 0.000 0.938 45 K CB -0.353 32.134 32.500 -0.023 0.000 0.718 45 K HN 0.493 nan 8.250 nan 0.000 0.442 46 S N 1.008 116.585 115.700 -0.204 0.000 2.351 46 S HA -0.208 4.262 4.470 0.000 0.000 0.220 46 S C 2.136 176.523 174.600 -0.356 0.000 1.035 46 S CA 1.560 59.619 58.200 -0.235 0.000 1.031 46 S CB -0.232 62.832 63.200 -0.227 0.000 0.928 46 S HN 0.371 nan 8.310 nan 0.000 0.433 47 A N 1.536 123.982 122.820 -0.623 0.000 1.898 47 A HA -0.040 4.280 4.320 0.000 0.000 0.216 47 A C 2.198 179.458 177.584 -0.541 0.000 1.181 47 A CA 1.729 53.188 52.037 -0.964 0.000 0.620 47 A CB -0.736 17.038 19.000 -2.044 0.000 0.819 47 A HN 0.633 nan 8.150 nan 0.000 0.442 48 K N -0.345 119.783 120.400 -0.452 0.000 2.057 48 K HA -0.217 4.103 4.320 0.000 0.000 0.207 48 K C 1.324 177.832 176.600 -0.153 0.000 1.049 48 K CA 1.815 57.945 56.287 -0.261 0.000 0.931 48 K CB -0.323 32.207 32.500 0.050 0.000 0.714 48 K HN 0.354 nan 8.250 nan 0.000 0.440 49 D N 1.002 121.333 120.400 -0.116 0.000 2.104 49 D HA -0.182 4.458 4.640 0.000 0.000 0.194 49 D C 1.844 178.103 176.300 -0.068 0.000 0.994 49 D CA 0.893 54.856 54.000 -0.061 0.000 0.830 49 D CB -0.173 40.596 40.800 -0.052 0.000 0.959 49 D HN 0.145 nan 8.370 nan 0.000 0.452 50 L N 0.244 121.407 121.223 -0.100 0.000 2.217 50 L HA -0.009 4.331 4.340 0.000 0.000 0.211 50 L C 2.128 178.952 176.870 -0.077 0.000 1.107 50 L CA 0.959 55.761 54.840 -0.064 0.000 0.783 50 L CB -0.275 41.730 42.059 -0.089 0.000 0.919 50 L HN -0.100 nan 8.230 nan 0.000 0.442 51 V N -0.903 118.875 119.914 -0.227 0.000 2.591 51 V HA -0.152 3.969 4.120 0.000 0.000 0.249 51 V C 2.331 178.092 176.094 -0.555 0.000 1.053 51 V CA 0.982 63.019 62.300 -0.438 0.000 1.068 51 V CB -0.109 31.226 31.823 -0.814 0.000 0.689 51 V HN 0.311 nan 8.190 nan 0.000 0.462 52 I N 0.639 121.025 120.570 -0.308 0.000 2.315 52 I HA -0.171 3.999 4.170 0.000 0.000 0.248 52 I C 2.296 178.360 176.117 -0.090 0.000 1.117 52 I CA 2.208 63.430 61.300 -0.130 0.000 1.404 52 I CB -1.185 36.830 38.000 0.025 0.000 1.071 52 I HN 0.488 nan 8.210 nan 0.000 0.419 53 D N 0.646 121.027 120.400 -0.032 0.000 2.117 53 D HA -0.287 4.353 4.640 0.000 0.000 0.197 53 D C 2.216 178.559 176.300 0.071 0.000 0.987 53 D CA 1.228 55.263 54.000 0.058 0.000 0.829 53 D CB -0.174 40.712 40.800 0.144 0.000 0.961 53 D HN 0.195 nan 8.370 nan 0.000 0.460 54 F N -0.084 119.830 119.950 -0.060 0.000 2.134 54 F HA -0.110 4.417 4.527 0.000 0.000 0.299 54 F C 1.794 177.624 175.800 0.050 0.000 1.097 54 F CA 1.140 59.118 58.000 -0.038 0.000 1.264 54 F CB -0.376 38.576 39.000 -0.080 0.000 1.001 54 F HN -0.052 nan 8.300 nan 0.000 0.479 55 F N 0.974 120.870 119.950 -0.090 0.000 2.134 55 F HA -0.153 4.374 4.527 0.000 0.000 0.299 55 F C 2.539 178.154 175.800 -0.307 0.000 1.097 55 F CA 1.335 59.242 58.000 -0.154 0.000 1.264 55 F CB -1.179 37.809 39.000 -0.020 0.000 1.001 55 F HN 0.088 nan 8.300 nan 0.000 0.479 56 E N -1.229 118.851 120.200 -0.200 0.000 2.122 56 E HA -0.091 4.259 4.350 0.000 0.000 0.190 56 E C 1.725 178.077 176.600 -0.414 0.000 0.977 56 E CA 0.920 57.059 56.400 -0.435 0.000 0.820 56 E CB -0.087 29.149 29.700 -0.773 0.000 0.770 56 E HN 0.492 nan 8.360 nan 0.000 0.462 57 H N -1.115 117.896 119.070 -0.098 0.000 3.046 57 H HA 0.230 4.786 4.556 0.000 0.000 0.262 57 H C 0.895 176.129 175.328 -0.157 0.000 1.044 57 H CA 0.334 56.324 56.048 -0.096 0.000 1.209 57 H CB 0.119 29.856 29.762 -0.041 0.000 1.507 57 H HN -0.034 nan 8.280 nan 0.000 0.507 58 G N 1.984 110.642 108.800 -0.236 0.000 2.432 58 G HA2 0.202 4.162 3.960 0.000 0.000 0.239 58 G HA3 0.202 4.162 3.960 0.000 0.000 0.239 58 G C 0.507 175.211 174.900 -0.326 0.000 1.291 58 G CA 0.055 44.906 45.100 -0.414 0.000 0.863 58 G HN 0.316 nan 8.290 nan 0.000 0.560 59 S N 1.519 117.098 115.700 -0.202 0.000 2.614 59 S HA 0.197 4.667 4.470 0.000 0.000 0.265 59 S C 1.081 175.561 174.600 -0.200 0.000 1.303 59 S CA -0.475 57.634 58.200 -0.152 0.000 1.000 59 S CB 1.531 64.684 63.200 -0.079 0.000 0.935 59 S HN 0.578 nan 8.310 nan 0.000 0.551 60 E N 1.070 121.183 120.200 -0.145 0.000 2.160 60 E HA -0.124 4.226 4.350 0.000 0.000 0.195 60 E C 2.259 178.800 176.600 -0.097 0.000 0.991 60 E CA 1.544 57.865 56.400 -0.130 0.000 0.810 60 E CB -1.008 28.647 29.700 -0.075 0.000 0.742 60 E HN 0.789 nan 8.360 nan 0.000 0.466 61 A N 0.974 123.753 122.820 -0.068 0.000 1.898 61 A HA -0.189 4.131 4.320 0.000 0.000 0.216 61 A C 2.091 179.660 177.584 -0.025 0.000 1.181 61 A CA 1.557 53.572 52.037 -0.037 0.000 0.620 61 A CB -0.404 18.581 19.000 -0.024 0.000 0.819 61 A HN 0.199 nan 8.150 nan 0.000 0.442 62 E N -0.271 119.912 120.200 -0.029 0.000 2.072 62 E HA -0.154 4.196 4.350 0.000 0.000 0.191 62 E C 2.077 178.730 176.600 0.088 0.000 0.985 62 E CA 1.326 57.754 56.400 0.047 0.000 0.801 62 E CB -0.078 29.683 29.700 0.101 0.000 0.750 62 E HN 0.576 nan 8.360 nan 0.000 0.452 63 K N 0.319 120.655 120.400 -0.106 0.000 2.026 63 K HA -0.128 4.192 4.320 0.000 0.000 0.208 63 K C 2.242 178.829 176.600 -0.023 0.000 1.048 63 K CA 0.977 57.130 56.287 -0.223 0.000 0.929 63 K CB -0.090 31.980 32.500 -0.717 0.000 0.713 63 K HN -0.058 nan 8.250 nan 0.000 0.439 64 R N 0.543 121.032 120.500 -0.019 0.000 2.105 64 R HA -0.131 4.209 4.340 0.000 0.000 0.239 64 R C 2.127 178.450 176.300 0.038 0.000 1.135 64 R CA 1.359 57.476 56.100 0.029 0.000 0.967 64 R CB -0.207 30.099 30.300 0.009 0.000 0.861 64 R HN 0.215 nan 8.270 nan 0.000 0.442 65 A N 0.122 122.959 122.820 0.029 0.000 2.070 65 A HA -0.085 4.235 4.320 0.000 0.000 0.220 65 A C 1.611 179.203 177.584 0.013 0.000 1.159 65 A CA 1.500 53.548 52.037 0.018 0.000 0.656 65 A CB -0.001 19.006 19.000 0.013 0.000 0.800 65 A HN 0.300 nan 8.150 nan 0.000 0.453 66 V N -3.673 116.268 119.914 0.045 0.000 2.988 66 V HA 0.342 4.462 4.120 0.000 0.000 0.356 66 V C -0.090 176.068 176.094 0.106 0.000 1.380 66 V CA -0.121 62.196 62.300 0.027 0.000 1.184 66 V CB -0.383 31.411 31.823 -0.049 0.000 1.204 66 V HN 0.114 nan 8.190 nan 0.000 0.530 67 T N 1.668 116.289 114.554 0.112 0.000 2.771 67 T HA 0.488 4.838 4.350 0.000 0.000 0.281 67 T C 0.421 175.146 174.700 0.042 0.000 0.982 67 T CA 0.002 62.179 62.100 0.130 0.000 0.978 67 T CB 1.490 70.472 68.868 0.189 0.000 0.930 67 T HN 0.475 nan 8.240 nan 0.000 0.447 68 S N 4.552 120.257 115.700 0.008 0.000 2.573 68 S HA 0.127 4.598 4.470 0.000 0.000 0.277 68 S C -0.871 173.726 174.600 -0.005 0.000 1.346 68 S CA -1.007 57.183 58.200 -0.017 0.000 1.034 68 S CB 0.510 63.686 63.200 -0.040 0.000 0.879 68 S HN 0.606 nan 8.310 nan 0.000 0.528 69 P HA 0.012 nan 4.420 nan 0.000 0.229 69 P C 0.070 177.364 177.300 -0.010 0.000 1.160 69 P CA 0.626 63.722 63.100 -0.006 0.000 0.777 69 P CB -0.239 31.457 31.700 -0.007 0.000 0.814 70 V N -2.297 117.607 119.914 -0.017 0.000 2.513 70 V HA 0.501 4.621 4.120 0.000 0.000 0.299 70 V C -2.508 173.569 176.094 -0.027 0.000 1.035 70 V CA -2.655 59.633 62.300 -0.021 0.000 0.889 70 V CB 1.368 33.178 31.823 -0.022 0.000 0.988 70 V HN -0.179 nan 8.190 nan 0.000 0.440 71 P HA 0.193 nan 4.420 nan 0.000 0.220 71 P C 0.805 178.075 177.300 -0.050 0.000 1.806 71 P CA -0.045 63.031 63.100 -0.041 0.000 0.976 71 P CB -0.084 31.594 31.700 -0.037 0.000 1.952 72 T N -3.902 110.621 114.554 -0.051 0.000 3.081 72 T HA 0.083 4.433 4.350 0.000 0.000 0.255 72 T C 1.182 175.845 174.700 -0.061 0.000 1.113 72 T CA -0.037 62.032 62.100 -0.051 0.000 1.082 72 T CB -0.660 68.182 68.868 -0.045 0.000 0.939 72 T HN 0.143 nan 8.240 nan 0.000 0.506 73 M N -0.030 119.523 119.600 -0.077 0.000 2.751 73 M HA -0.238 4.243 4.480 0.000 0.000 0.199 73 M C 1.306 177.556 176.300 -0.083 0.000 0.550 73 M CA 0.657 55.906 55.300 -0.085 0.000 0.640 73 M CB -1.357 31.207 32.600 -0.060 0.000 2.351 73 M HN 0.361 nan 8.290 nan 0.000 0.613 74 R N 0.904 121.347 120.500 -0.094 0.000 2.080 74 R HA 0.105 4.445 4.340 0.000 0.000 0.222 74 R C 0.456 176.661 176.300 -0.158 0.000 1.107 74 R CA 0.973 57.010 56.100 -0.106 0.000 0.980 74 R CB 0.562 30.810 30.300 -0.087 0.000 0.879 74 R HN 0.251 nan 8.270 nan 0.000 0.439 75 R N -0.733 119.656 120.500 -0.186 0.000 2.698 75 R HA 0.350 4.690 4.340 0.000 0.000 0.275 75 R C -0.209 175.912 176.300 -0.300 0.000 1.001 75 R CA 0.129 56.065 56.100 -0.274 0.000 0.896 75 R CB 1.668 31.827 30.300 -0.234 0.000 1.218 75 R HN 0.438 nan 8.270 nan 0.000 0.462 76 G N 1.895 110.398 108.800 -0.495 0.000 2.562 76 G HA2 -0.320 3.641 3.960 0.000 0.000 0.250 76 G HA3 -0.320 3.641 3.960 0.000 0.000 0.250 76 G C -0.816 173.995 174.900 -0.147 0.000 1.269 76 G CA 0.112 45.008 45.100 -0.341 0.000 0.919 76 G HN 0.500 nan 8.290 nan 0.000 0.574 77 F N 1.720 121.687 119.950 0.029 0.000 2.385 77 F HA 0.684 5.212 4.527 0.000 0.000 0.336 77 F C 0.409 176.249 175.800 0.066 0.000 1.100 77 F CA 0.302 58.421 58.000 0.198 0.000 1.116 77 F CB 1.929 41.146 39.000 0.362 0.000 1.166 77 F HN 0.560 nan 8.300 nan 0.000 0.511 78 T N 4.598 118.624 114.554 -0.880 0.000 2.949 78 T HA 0.495 4.845 4.350 0.000 0.000 0.300 78 T C -0.131 173.941 174.700 -1.047 0.000 0.988 78 T CA -0.631 61.048 62.100 -0.702 0.000 0.993 78 T CB 1.174 69.838 68.868 -0.340 0.000 0.984 78 T HN 0.929 nan 8.240 nan 0.000 0.442 79 G N 2.696 111.047 108.800 -0.749 0.000 2.372 79 G HA2 0.678 4.638 3.960 0.000 0.000 0.283 79 G HA3 0.678 4.638 3.960 0.000 0.000 0.283 79 G C -0.668 174.101 174.900 -0.218 0.000 1.177 79 G CA -0.423 44.438 45.100 -0.398 0.000 0.842 79 G HN 0.633 nan 8.290 nan 0.000 0.503 99 M N 2.838 122.260 119.600 -0.297 0.000 2.550 99 M HA 0.626 5.107 4.480 0.000 0.000 0.292 99 M C -1.099 174.888 176.300 -0.522 0.000 1.221 99 M CA -0.580 54.343 55.300 -0.627 0.000 0.873 99 M CB 2.318 34.266 32.600 -1.086 0.000 1.727 99 M HN 0.697 nan 8.290 nan 0.000 0.459 100 C N 1.753 120.785 119.300 -0.448 0.000 2.797 100 C HA 0.735 5.195 4.460 0.000 0.000 0.306 100 C C -1.796 173.377 174.990 0.306 0.000 1.207 100 C CA -0.457 58.576 59.018 0.025 0.000 1.507 100 C CB 1.639 29.329 27.740 -0.084 0.000 2.028 100 C HN 0.858 nan 8.230 nan 0.000 0.475 101 Y N 3.301 123.872 120.300 0.452 0.000 2.361 101 Y HA 0.676 5.226 4.550 0.000 0.000 0.337 101 Y C -0.169 175.846 175.900 0.192 0.000 0.965 101 Y CA -0.003 58.273 58.100 0.294 0.000 1.091 101 Y CB 1.754 40.320 38.460 0.177 0.000 1.182 101 Y HN 0.765 nan 8.280 nan 0.000 0.450 102 S N 7.082 122.364 115.700 -0.696 0.000 2.536 102 S HA 0.842 5.312 4.470 0.000 0.000 0.298 102 S C -0.834 173.455 174.600 -0.518 0.000 1.083 102 S CA -0.889 57.093 58.200 -0.363 0.000 0.995 102 S CB 1.584 64.665 63.200 -0.199 0.000 1.058 102 S HN 0.757 nan 8.310 nan 0.000 0.488 103 M N 0.274 119.777 119.600 -0.162 0.000 2.682 103 M HA 0.898 5.378 4.480 0.000 0.000 0.272 103 M C -0.528 175.657 176.300 -0.193 0.000 1.232 103 M CA -0.807 54.378 55.300 -0.192 0.000 0.849 103 M CB 1.438 34.024 32.600 -0.025 0.000 1.695 103 M HN 0.723 nan 8.290 nan 0.000 0.481 104 G N -0.054 108.490 108.800 -0.427 0.000 3.085 104 G HA2 0.510 4.470 3.960 0.000 0.000 0.264 104 G HA3 0.510 4.470 3.960 0.000 0.000 0.264 104 G C 0.224 174.620 174.900 -0.841 0.000 1.206 104 G CA 0.150 44.951 45.100 -0.499 0.000 0.809 104 G HN 0.923 nan 8.290 nan 0.000 0.592 105 T N -2.416 111.912 114.554 -0.375 0.000 3.043 105 T HA 0.523 4.873 4.350 0.000 0.000 0.263 105 T C 0.828 175.465 174.700 -0.105 0.000 1.094 105 T CA 1.494 63.490 62.100 -0.174 0.000 1.127 105 T CB -0.024 68.880 68.868 0.060 0.000 0.905 105 T HN 1.550 nan 8.240 nan 0.000 0.490 106 A N 0.263 123.009 122.820 -0.123 0.000 2.588 106 A HA 0.572 4.892 4.320 0.000 0.000 0.290 106 A C -0.924 176.600 177.584 -0.099 0.000 1.136 106 A CA -0.239 51.760 52.037 -0.062 0.000 0.681 106 A CB 0.373 19.365 19.000 -0.014 0.000 1.282 106 A HN 0.090 nan 8.150 nan 0.000 0.421 107 D N 0.302 120.660 120.400 -0.070 0.000 2.772 107 D HA -0.125 4.516 4.640 0.000 0.000 0.233 107 D C -0.228 175.967 176.300 -0.175 0.000 1.143 107 D CA 1.139 55.083 54.000 -0.094 0.000 0.700 107 D CB -1.080 39.672 40.800 -0.080 0.000 1.076 107 D HN 0.532 nan 8.370 nan 0.000 0.430 108 N N 0.115 118.676 118.700 -0.232 0.000 2.463 108 N HA 0.535 5.275 4.740 0.000 0.000 0.270 108 N C 0.435 175.620 175.510 -0.541 0.000 1.205 108 N CA -0.143 52.613 53.050 -0.490 0.000 0.974 108 N CB 1.021 39.048 38.487 -0.767 0.000 1.197 108 N HN 0.147 nan 8.380 nan 0.000 0.504 109 L N 1.826 122.642 121.223 -0.678 0.000 2.415 109 L HA 0.434 4.774 4.340 0.000 0.000 0.268 109 L C -1.236 175.339 176.870 -0.491 0.000 0.984 109 L CA -0.499 54.090 54.840 -0.419 0.000 0.853 109 L CB 0.647 42.565 42.059 -0.236 0.000 1.215 109 L HN 0.291 nan 8.230 nan 0.000 0.419 110 F N 3.001 122.857 119.950 -0.156 0.000 2.458 110 F HA 0.576 5.103 4.527 0.000 0.000 0.336 110 F C -1.842 173.643 175.800 -0.525 0.000 1.114 110 F CA -2.511 55.267 58.000 -0.370 0.000 0.987 110 F CB 1.050 39.972 39.000 -0.131 0.000 1.130 110 F HN 0.234 nan 8.300 nan 0.000 0.458 111 P HA 0.074 nan 4.420 nan 0.000 0.269 111 P C -0.167 176.960 177.300 -0.290 0.000 1.217 111 P CA -0.170 62.512 63.100 -0.697 0.000 0.783 111 P CB 0.523 31.416 31.700 -1.345 0.000 0.898 112 S N 0.224 115.847 115.700 -0.129 0.000 2.559 112 S HA 0.367 4.838 4.470 0.000 0.000 0.282 112 S C 0.941 175.545 174.600 0.006 0.000 1.336 112 S CA 1.184 59.365 58.200 -0.032 0.000 1.037 112 S CB -0.503 62.696 63.200 -0.002 0.000 0.853 112 S HN 0.925 nan 8.310 nan 0.000 0.523 113 G N 2.396 111.206 108.800 0.018 0.000 2.545 113 G HA2 -0.211 3.749 3.960 0.000 0.000 0.240 113 G HA3 -0.211 3.749 3.960 0.000 0.000 0.240 113 G C 0.339 175.260 174.900 0.035 0.000 1.172 113 G CA 0.247 45.364 45.100 0.029 0.000 0.949 113 G HN 0.624 nan 8.290 nan 0.000 0.574 114 D N -0.138 120.288 120.400 0.044 0.000 2.348 114 D HA 0.040 4.681 4.640 0.000 0.000 0.216 114 D C 2.103 178.434 176.300 0.050 0.000 0.970 114 D CA 0.996 55.011 54.000 0.024 0.000 0.889 114 D CB -0.027 40.776 40.800 0.005 0.000 0.912 114 D HN 0.235 nan 8.370 nan 0.000 0.524 115 F N 2.251 122.163 119.950 -0.064 0.000 2.065 115 F HA -0.209 4.318 4.527 0.000 0.000 0.298 115 F C 2.327 178.096 175.800 -0.053 0.000 1.112 115 F CA 1.867 59.840 58.000 -0.045 0.000 1.212 115 F CB -0.295 38.603 39.000 -0.169 0.000 0.975 115 F HN -0.059 nan 8.300 nan 0.000 0.476 116 E N -0.112 120.146 120.200 0.096 0.000 2.058 116 E HA -0.283 4.067 4.350 0.000 0.000 0.194 116 E C 2.585 179.001 176.600 -0.308 0.000 0.997 116 E CA 1.222 57.309 56.400 -0.523 0.000 0.801 116 E CB -0.350 28.865 29.700 -0.809 0.000 0.746 116 E HN 0.217 nan 8.360 nan 0.000 0.450 117 R N 0.762 121.172 120.500 -0.150 0.000 2.083 117 R HA -0.156 4.184 4.340 0.000 0.000 0.237 117 R C 2.363 178.633 176.300 -0.050 0.000 1.137 117 R CA 1.646 57.696 56.100 -0.083 0.000 0.951 117 R CB -0.549 29.716 30.300 -0.058 0.000 0.851 117 R HN 0.353 nan 8.270 nan 0.000 0.434 118 I N -1.048 119.484 120.570 -0.062 0.000 2.179 118 I HA -0.276 3.894 4.170 0.000 0.000 0.242 118 I C 2.014 178.055 176.117 -0.128 0.000 1.088 118 I CA 1.376 62.599 61.300 -0.130 0.000 1.357 118 I CB -0.393 37.479 38.000 -0.213 0.000 1.051 118 I HN 0.232 nan 8.210 nan 0.000 0.409 119 W N 0.863 122.080 121.300 -0.137 0.000 2.476 119 W HA -0.076 4.584 4.660 0.000 0.000 0.281 119 W C 2.730 179.422 176.519 0.288 0.000 1.230 119 W CA 1.052 58.448 57.345 0.086 0.000 1.287 119 W CB -0.653 28.856 29.460 0.081 0.000 1.108 119 W HN -0.027 nan 8.180 nan 0.000 0.567 120 T N -0.305 114.442 114.554 0.322 0.000 2.746 120 T HA -0.297 4.053 4.350 0.000 0.000 0.267 120 T C 1.721 176.580 174.700 0.264 0.000 1.039 120 T CA 1.751 64.025 62.100 0.290 0.000 1.142 120 T CB -0.380 68.555 68.868 0.111 0.000 0.866 120 T HN 0.251 nan 8.240 nan 0.000 0.444 121 Q N -0.430 119.460 119.800 0.149 0.000 2.050 121 Q HA -0.186 4.154 4.340 0.000 0.000 0.202 121 Q C 2.203 178.277 176.000 0.124 0.000 0.980 121 Q CA 1.421 57.288 55.803 0.106 0.000 0.840 121 Q CB -0.325 28.434 28.738 0.035 0.000 0.898 121 Q HN 0.597 nan 8.270 nan 0.000 0.424 122 Y N 0.525 120.790 120.300 -0.058 0.000 2.128 122 Y HA -0.279 4.271 4.550 0.001 0.000 0.284 122 Y C 1.907 177.829 175.900 0.037 0.000 1.154 122 Y CA 1.862 59.884 58.100 -0.131 0.000 1.149 122 Y CB -0.833 37.361 38.460 -0.444 0.000 0.976 122 Y HN 0.285 nan 8.280 nan 0.000 0.505 123 F N 0.879 120.850 119.950 0.036 0.000 2.095 123 F HA -0.218 4.309 4.527 0.000 0.000 0.298 123 F C 2.246 178.092 175.800 0.077 0.000 1.104 123 F CA 2.324 60.386 58.000 0.104 0.000 1.232 123 F CB -0.673 38.518 39.000 0.319 0.000 0.987 123 F HN 0.200 nan 8.300 nan 0.000 0.475 124 D N -0.352 120.203 120.400 0.257 0.000 2.104 124 D HA -0.193 4.447 4.640 0.000 0.000 0.194 124 D C 2.315 178.578 176.300 -0.061 0.000 0.994 124 D CA 1.610 55.709 54.000 0.166 0.000 0.830 124 D CB -0.100 40.813 40.800 0.188 0.000 0.959 124 D HN 0.235 nan 8.370 nan 0.000 0.452 125 R N -0.280 120.156 120.500 -0.107 0.000 2.096 125 R HA -0.104 4.236 4.340 0.000 0.000 0.235 125 R C 2.469 178.574 176.300 -0.324 0.000 1.127 125 R CA 1.048 57.047 56.100 -0.168 0.000 0.968 125 R CB -0.189 30.044 30.300 -0.111 0.000 0.861 125 R HN 0.404 nan 8.270 nan 0.000 0.440 126 Q N -0.398 119.089 119.800 -0.521 0.000 2.046 126 Q HA -0.178 4.162 4.340 0.000 0.000 0.200 126 Q C 1.926 177.257 176.000 -1.116 0.000 0.975 126 Q CA 1.218 56.511 55.803 -0.850 0.000 0.836 126 Q CB -0.273 27.840 28.738 -1.040 0.000 0.896 126 Q HN 0.356 nan 8.270 nan 0.000 0.428 127 Y N 1.907 121.518 120.300 -1.149 0.000 2.181 127 Y HA -0.175 4.375 4.550 0.000 0.000 0.288 127 Y C 2.287 177.946 175.900 -0.401 0.000 1.146 127 Y CA 1.452 59.081 58.100 -0.785 0.000 1.164 127 Y CB -0.542 37.681 38.460 -0.394 0.000 0.982 127 Y HN 0.035 nan 8.280 nan 0.000 0.515 128 T N 0.658 115.037 114.554 -0.292 0.000 2.708 128 T HA -0.180 4.170 4.350 0.000 0.000 0.266 128 T C 2.171 176.736 174.700 -0.223 0.000 1.037 128 T CA 1.699 63.642 62.100 -0.260 0.000 1.146 128 T CB -0.781 67.983 68.868 -0.174 0.000 0.865 128 T HN 0.423 nan 8.240 nan 0.000 0.435 129 A N 1.298 123.973 122.820 -0.242 0.000 1.908 129 A HA -0.117 4.203 4.320 0.000 0.000 0.218 129 A C 2.619 180.109 177.584 -0.158 0.000 1.181 129 A CA 2.095 54.020 52.037 -0.186 0.000 0.627 129 A CB -0.899 17.979 19.000 -0.203 0.000 0.818 129 A HN 0.449 nan 8.150 nan 0.000 0.445 130 S N -0.478 115.082 115.700 -0.234 0.000 2.348 130 S HA -0.151 4.320 4.470 0.000 0.000 0.221 130 S C 2.090 176.684 174.600 -0.011 0.000 1.033 130 S CA 1.321 59.459 58.200 -0.103 0.000 1.010 130 S CB -0.345 62.801 63.200 -0.089 0.000 0.891 130 S HN 0.599 nan 8.310 nan 0.000 0.442 131 R N 1.262 121.722 120.500 -0.066 0.000 2.091 131 R HA -0.075 4.265 4.340 0.000 0.000 0.238 131 R C 2.593 178.878 176.300 -0.026 0.000 1.136 131 R CA 1.367 57.431 56.100 -0.061 0.000 0.959 131 R CB -0.610 29.570 30.300 -0.199 0.000 0.856 131 R HN 0.422 nan 8.270 nan 0.000 0.437 132 A N 0.559 123.345 122.820 -0.056 0.000 1.902 132 A HA -0.127 4.193 4.320 0.000 0.000 0.217 132 A C 2.299 179.890 177.584 0.013 0.000 1.181 132 A CA 1.510 53.527 52.037 -0.033 0.000 0.623 132 A CB -0.618 18.348 19.000 -0.057 0.000 0.818 132 A HN 0.218 nan 8.150 nan 0.000 0.443 133 V N -0.460 119.482 119.914 0.046 0.000 2.488 133 V HA -0.042 4.078 4.120 0.000 0.000 0.246 133 V C 2.775 178.986 176.094 0.195 0.000 1.046 133 V CA 1.904 64.284 62.300 0.133 0.000 1.053 133 V CB -0.582 31.365 31.823 0.207 0.000 0.679 133 V HN 0.591 nan 8.190 nan 0.000 0.458 134 A N 0.007 122.924 122.820 0.161 0.000 1.908 134 A HA -0.278 4.042 4.320 0.000 0.000 0.218 134 A C 2.364 180.048 177.584 0.167 0.000 1.181 134 A CA 2.142 54.291 52.037 0.187 0.000 0.627 134 A CB -0.704 18.404 19.000 0.179 0.000 0.818 134 A HN 0.556 nan 8.150 nan 0.000 0.445 135 R N -0.620 119.951 120.500 0.117 0.000 2.105 135 R HA -0.149 4.191 4.340 0.000 0.000 0.239 135 R C 1.790 178.140 176.300 0.084 0.000 1.135 135 R CA 1.571 57.724 56.100 0.088 0.000 0.967 135 R CB -0.111 30.217 30.300 0.046 0.000 0.861 135 R HN 0.469 nan 8.270 nan 0.000 0.442 136 E N -0.195 120.061 120.200 0.093 0.000 2.152 136 E HA -0.096 4.254 4.350 0.000 0.000 0.192 136 E C 2.012 178.777 176.600 0.276 0.000 0.983 136 E CA 0.744 57.205 56.400 0.103 0.000 0.818 136 E CB -0.037 29.636 29.700 -0.046 0.000 0.758 136 E HN 0.185 nan 8.360 nan 0.000 0.467 137 V N 1.408 121.496 119.914 0.290 0.000 2.358 137 V HA -0.205 3.915 4.120 0.000 0.000 0.246 137 V C 2.457 178.607 176.094 0.092 0.000 1.047 137 V CA 1.189 63.606 62.300 0.195 0.000 1.035 137 V CB -0.466 31.459 31.823 0.170 0.000 0.658 137 V HN 0.184 nan 8.190 nan 0.000 0.452 138 L N -0.546 120.730 121.223 0.089 0.000 2.017 138 L HA -0.182 4.159 4.340 0.000 0.000 0.208 138 L C 2.721 179.608 176.870 0.028 0.000 1.073 138 L CA 1.791 56.652 54.840 0.034 0.000 0.745 138 L CB -0.603 41.470 42.059 0.022 0.000 0.894 138 L HN 0.211 nan 8.230 nan 0.000 0.432 139 R N 0.113 120.641 120.500 0.048 0.000 2.073 139 R HA -0.161 4.179 4.340 0.000 0.000 0.234 139 R C 2.338 178.660 176.300 0.036 0.000 1.134 139 R CA 1.462 57.582 56.100 0.034 0.000 0.952 139 R CB -0.278 30.040 30.300 0.030 0.000 0.850 139 R HN 0.358 nan 8.270 nan 0.000 0.433 140 A N -0.312 122.551 122.820 0.072 0.000 2.019 140 A HA -0.121 4.199 4.320 0.000 0.000 0.219 140 A C 1.856 179.443 177.584 0.004 0.000 1.164 140 A CA 1.839 53.914 52.037 0.064 0.000 0.644 140 A CB -0.418 18.670 19.000 0.147 0.000 0.805 140 A HN 0.573 nan 8.150 nan 0.000 0.449 141 T N -4.875 109.674 114.554 -0.008 0.000 3.092 141 T HA 0.424 4.774 4.350 0.000 0.000 0.258 141 T C 1.156 175.847 174.700 -0.014 0.000 1.031 141 T CA 0.913 62.999 62.100 -0.024 0.000 0.925 141 T CB -0.031 68.816 68.868 -0.035 0.000 1.036 141 T HN 1.627 nan 8.240 nan 0.000 0.544 142 G N 1.569 110.365 108.800 -0.007 0.000 2.273 142 G HA2 -0.235 3.726 3.960 0.000 0.000 0.280 142 G HA3 -0.235 3.726 3.960 0.000 0.000 0.280 142 G C -0.001 174.892 174.900 -0.012 0.000 1.047 142 G CA 0.304 45.400 45.100 -0.007 0.000 0.869 142 G HN 0.675 nan 8.290 nan 0.000 0.502 143 T N 0.047 114.591 114.554 -0.018 0.000 2.767 143 T HA 0.495 4.846 4.350 0.000 0.000 0.288 143 T C 0.034 174.709 174.700 -0.042 0.000 0.963 143 T CA -0.103 61.976 62.100 -0.035 0.000 1.019 143 T CB 1.787 70.622 68.868 -0.056 0.000 0.923 143 T HN 0.437 nan 8.240 nan 0.000 0.468 144 E N 4.645 124.823 120.200 -0.036 0.000 2.121 144 E HA 0.400 4.750 4.350 0.000 0.000 0.255 144 E C -2.494 174.082 176.600 -0.039 0.000 0.906 144 E CA -2.045 54.337 56.400 -0.029 0.000 0.745 144 E CB 0.494 30.191 29.700 -0.005 0.000 1.155 144 E HN 0.246 nan 8.360 nan 0.000 0.424 145 P HA 0.039 nan 4.420 nan 0.000 0.267 145 P C -0.728 176.605 177.300 0.054 0.000 1.200 145 P CA -0.232 62.826 63.100 -0.070 0.000 0.772 145 P CB 0.514 32.026 31.700 -0.315 0.000 0.855 146 D N 1.102 121.564 120.400 0.104 0.000 2.531 146 D HA 0.230 4.870 4.640 0.000 0.000 0.239 146 D C 1.386 177.768 176.300 0.137 0.000 1.144 146 D CA 1.799 55.852 54.000 0.089 0.000 0.869 146 D CB -0.351 40.476 40.800 0.044 0.000 1.160 146 D HN 0.647 nan 8.370 nan 0.000 0.484 147 G N 2.091 110.951 108.800 0.100 0.000 2.195 147 G HA2 0.048 4.008 3.960 0.000 0.000 0.246 147 G HA3 0.048 4.008 3.960 0.000 0.000 0.246 147 G C 0.754 175.725 174.900 0.117 0.000 0.984 147 G CA 0.112 45.280 45.100 0.114 0.000 0.633 147 G HN 1.716 nan 8.290 nan 0.000 0.525 148 G N -2.528 106.338 108.800 0.110 0.000 2.619 148 G HA2 0.196 4.156 3.960 0.000 0.000 0.686 148 G HA3 0.196 4.156 3.960 0.000 0.000 0.686 148 G C 0.622 175.600 174.900 0.131 0.000 1.256 148 G CA 0.074 45.230 45.100 0.095 0.000 0.826 148 G HN 1.246 nan 8.290 nan 0.000 0.619 149 V N 0.697 120.673 119.914 0.103 0.000 2.307 149 V HA -0.095 4.025 4.120 0.000 0.000 0.245 149 V C 2.662 178.864 176.094 0.181 0.000 1.045 149 V CA 2.692 65.073 62.300 0.136 0.000 1.024 149 V CB -0.435 31.438 31.823 0.084 0.000 0.651 149 V HN 0.744 nan 8.190 nan 0.000 0.449 150 E N 0.387 120.659 120.200 0.120 0.000 2.107 150 E HA -0.086 4.264 4.350 0.000 0.000 0.191 150 E C 2.346 179.012 176.600 0.110 0.000 0.982 150 E CA 1.339 57.795 56.400 0.094 0.000 0.809 150 E CB -0.522 29.212 29.700 0.056 0.000 0.756 150 E HN 0.551 nan 8.360 nan 0.000 0.459 151 A N 0.875 123.775 122.820 0.134 0.000 1.933 151 A HA -0.170 4.150 4.320 0.000 0.000 0.218 151 A C 2.034 179.725 177.584 0.178 0.000 1.175 151 A CA 1.137 53.259 52.037 0.142 0.000 0.628 151 A CB -0.745 18.343 19.000 0.146 0.000 0.814 151 A HN 0.278 nan 8.150 nan 0.000 0.444 152 F N 0.274 120.267 119.950 0.071 0.000 2.186 152 F HA -0.021 4.506 4.527 -0.000 0.000 0.299 152 F C 1.666 177.478 175.800 0.019 0.000 1.090 152 F CA 1.475 59.503 58.000 0.047 0.000 1.307 152 F CB -0.089 38.926 39.000 0.025 0.000 1.019 152 F HN 0.118 nan 8.300 nan 0.000 0.489 153 L N -0.395 120.828 121.223 0.001 0.000 2.446 153 L HA 0.015 4.356 4.340 0.000 0.000 0.219 153 L C 0.212 177.069 176.870 -0.022 0.000 1.116 153 L CA 0.294 55.087 54.840 -0.078 0.000 0.844 153 L CB -0.497 41.581 42.059 0.032 0.000 0.970 153 L HN -0.018 nan 8.230 nan 0.000 0.457 154 D N 0.777 121.191 120.400 0.022 0.000 2.470 154 D HA 0.162 4.802 4.640 0.000 0.000 0.226 154 D C 0.125 176.485 176.300 0.098 0.000 1.196 154 D CA -0.271 53.783 54.000 0.090 0.000 0.979 154 D CB 0.187 41.033 40.800 0.078 0.000 1.059 154 D HN 0.272 nan 8.370 nan 0.000 0.515 155 C N 1.640 121.036 119.300 0.161 0.000 4.197 155 C HA 0.636 5.096 4.460 0.000 0.000 0.295 155 C C -0.086 174.915 174.990 0.018 0.000 4.338 155 C CA -0.650 58.385 59.018 0.027 0.000 1.690 155 C CB 1.058 28.715 27.740 -0.140 0.000 5.072 155 C HN 0.351 nan 8.230 nan 0.000 0.532 156 E N 1.910 122.051 120.200 -0.099 0.000 3.786 156 E HA 0.360 4.710 4.350 0.000 0.000 0.215 156 E C -2.615 173.788 176.600 -0.329 0.000 1.188 156 E CA -1.260 55.024 56.400 -0.193 0.000 1.248 156 E CB 0.636 30.225 29.700 -0.185 0.000 1.260 156 E HN 0.549 nan 8.360 nan 0.000 0.426 157 P HA 0.183 nan 4.420 nan 0.000 0.272 157 P C -0.318 176.735 177.300 -0.411 0.000 1.230 157 P CA -0.612 62.214 63.100 -0.458 0.000 0.788 157 P CB 1.230 32.527 31.700 -0.672 0.000 0.949 158 L N 2.676 123.619 121.223 -0.468 0.000 2.438 158 L HA 0.515 4.855 4.340 0.000 0.000 0.270 158 L C -1.587 175.124 176.870 -0.265 0.000 0.972 158 L CA -0.950 53.753 54.840 -0.228 0.000 0.831 158 L CB 1.731 43.734 42.059 -0.092 0.000 1.273 158 L HN 0.141 nan 8.230 nan 0.000 0.405 159 L N 5.212 126.414 121.223 -0.035 0.000 2.307 159 L HA 0.672 5.012 4.340 0.000 0.000 0.284 159 L C -0.851 176.163 176.870 0.240 0.000 1.023 159 L CA -0.037 54.889 54.840 0.143 0.000 0.810 159 L CB 1.228 43.600 42.059 0.523 0.000 1.231 159 L HN 0.678 nan 8.230 nan 0.000 0.423 160 R N 4.800 125.451 120.500 0.250 0.000 2.513 160 R HA 0.420 4.761 4.340 0.000 0.000 0.301 160 R C -1.686 174.860 176.300 0.409 0.000 0.968 160 R CA -0.575 55.696 56.100 0.285 0.000 0.872 160 R CB 1.974 32.403 30.300 0.214 0.000 1.177 160 R HN 0.611 nan 8.270 nan 0.000 0.444 161 F N 3.309 123.492 119.950 0.389 0.000 2.426 161 F HA 0.478 5.005 4.527 0.000 0.000 0.348 161 F C -0.407 175.624 175.800 0.386 0.000 1.124 161 F CA -0.562 57.723 58.000 0.475 0.000 1.008 161 F CB 0.938 40.360 39.000 0.702 0.000 1.139 161 F HN 0.259 nan 8.300 nan 0.000 0.452 162 R N 5.319 125.701 120.500 -0.196 0.000 2.534 162 R HA 0.258 4.598 4.340 0.000 0.000 0.301 162 R C -1.829 174.272 176.300 -0.332 0.000 0.961 162 R CA -1.063 54.901 56.100 -0.228 0.000 0.871 162 R CB 2.180 32.188 30.300 -0.487 0.000 1.170 162 R HN 0.710 nan 8.270 nan 0.000 0.446 163 Y N 3.079 123.263 120.300 -0.195 0.000 2.330 163 Y HA 0.429 4.979 4.550 0.000 0.000 0.336 163 Y C -1.393 174.303 175.900 -0.340 0.000 1.036 163 Y CA -0.772 57.298 58.100 -0.051 0.000 1.125 163 Y CB 0.732 39.366 38.460 0.289 0.000 1.194 163 Y HN 0.430 nan 8.280 nan 0.000 0.469 164 F N 8.165 127.676 119.950 -0.731 0.000 2.427 164 F HA 0.468 4.995 4.527 0.000 0.000 0.348 164 F C -2.161 173.118 175.800 -0.867 0.000 1.125 164 F CA -2.419 55.253 58.000 -0.546 0.000 0.989 164 F CB 1.253 40.101 39.000 -0.253 0.000 1.165 164 F HN 0.428 nan 8.300 nan 0.000 0.442 165 P HA 0.077 nan 4.420 nan 0.000 0.274 165 P C -0.375 176.911 177.300 -0.023 0.000 1.256 165 P CA -0.384 62.656 63.100 -0.101 0.000 0.795 165 P CB 0.839 32.643 31.700 0.174 0.000 1.038 180 M N 1.632 121.233 119.600 0.001 0.000 2.327 180 M HA 0.664 5.144 4.480 0.000 0.000 0.298 180 M C -1.336 174.977 176.300 0.021 0.000 1.065 180 M CA -0.664 54.662 55.300 0.043 0.000 0.916 180 M CB 2.107 34.763 32.600 0.092 0.000 1.630 180 M HN 0.171 nan 8.290 nan 0.000 0.442 181 A N 6.051 128.890 122.820 0.031 0.000 2.407 181 A HA 0.645 4.965 4.320 0.000 0.000 0.248 181 A C -2.543 175.058 177.584 0.028 0.000 1.082 181 A CA -1.128 50.910 52.037 0.001 0.000 0.785 181 A CB -0.532 18.475 19.000 0.012 0.000 1.020 181 A HN 0.574 nan 8.150 nan 0.000 0.489 182 P HA 0.200 nan 4.420 nan 0.000 0.268 182 P C -0.655 176.654 177.300 0.015 0.000 1.205 182 P CA 0.708 63.809 63.100 0.000 0.000 0.771 182 P CB 0.396 32.166 31.700 0.116 0.000 0.858 183 H N 0.628 119.628 119.070 -0.117 0.000 2.990 183 H HA 0.466 5.022 4.556 0.000 0.000 0.336 183 H C -1.310 173.888 175.328 -0.217 0.000 1.306 183 H CA -0.939 55.021 56.048 -0.147 0.000 1.118 183 H CB 0.774 30.417 29.762 -0.198 0.000 1.856 183 H HN 0.422 nan 8.280 nan 0.000 0.538 184 Y N -0.428 119.915 120.300 0.071 0.000 2.549 184 Y HA 0.545 5.095 4.550 0.000 0.000 0.339 184 Y C -0.897 175.169 175.900 0.276 0.000 1.053 184 Y CA -1.288 56.863 58.100 0.085 0.000 1.105 184 Y CB 0.835 39.341 38.460 0.078 0.000 1.258 184 Y HN 0.429 nan 8.280 nan 0.000 0.478 185 D N 1.315 121.978 120.400 0.439 0.000 2.283 185 D HA 0.334 4.975 4.640 0.000 0.000 0.248 185 D C 0.292 176.781 176.300 0.316 0.000 1.072 185 D CA -0.299 53.915 54.000 0.357 0.000 0.929 185 D CB 1.587 42.688 40.800 0.502 0.000 1.182 185 D HN 0.730 nan 8.370 nan 0.000 0.433 186 L N 0.736 122.087 121.223 0.214 0.000 2.667 186 L HA 0.103 4.443 4.340 0.000 0.000 0.232 186 L C 0.921 177.988 176.870 0.329 0.000 1.138 186 L CA -0.113 54.905 54.840 0.296 0.000 0.921 186 L CB -0.163 42.001 42.059 0.176 0.000 1.180 186 L HN 0.273 nan 8.230 nan 0.000 0.487 187 S N -0.541 115.333 115.700 0.291 0.000 2.617 187 S HA 0.078 4.548 4.470 0.000 0.000 0.259 187 S C 0.928 175.676 174.600 0.248 0.000 1.301 187 S CA -0.460 57.895 58.200 0.257 0.000 0.984 187 S CB 1.157 64.571 63.200 0.356 0.000 0.954 187 S HN 0.160 nan 8.310 nan 0.000 0.572 188 M N 1.195 120.898 119.600 0.172 0.000 2.073 188 M HA 0.155 4.635 4.480 0.000 0.000 0.259 188 M C 0.328 176.758 176.300 0.215 0.000 1.079 188 M CA 1.831 57.243 55.300 0.186 0.000 1.131 188 M CB -0.781 31.890 32.600 0.117 0.000 1.316 188 M HN 0.846 nan 8.290 nan 0.000 0.415 189 V N -3.014 117.023 119.914 0.205 0.000 3.040 189 V HA 0.765 4.885 4.120 0.000 0.000 0.312 189 V C -0.813 175.413 176.094 0.219 0.000 1.115 189 V CA -0.660 61.761 62.300 0.201 0.000 0.998 189 V CB 1.544 33.464 31.823 0.161 0.000 1.042 189 V HN 0.254 nan 8.190 nan 0.000 0.433 190 T N 3.920 118.584 114.554 0.182 0.000 2.812 190 T HA 0.729 5.079 4.350 0.000 0.000 0.282 190 T C -0.898 173.795 174.700 -0.010 0.000 0.990 190 T CA -0.218 61.958 62.100 0.127 0.000 0.960 190 T CB 1.261 70.242 68.868 0.190 0.000 0.948 190 T HN 0.593 nan 8.240 nan 0.000 0.438 191 L N 3.785 125.003 121.223 -0.009 0.000 2.295 191 L HA 0.621 4.961 4.340 0.000 0.000 0.285 191 L C -0.435 176.376 176.870 -0.098 0.000 1.035 191 L CA -0.311 54.469 54.840 -0.100 0.000 0.806 191 L CB 1.134 43.132 42.059 -0.101 0.000 1.214 191 L HN 0.606 nan 8.230 nan 0.000 0.426 192 I N 3.105 123.579 120.570 -0.161 0.000 2.466 192 I HA 0.381 4.551 4.170 0.000 0.000 0.289 192 I C -0.626 175.473 176.117 -0.031 0.000 1.026 192 I CA -0.581 60.659 61.300 -0.099 0.000 1.078 192 I CB 1.770 39.664 38.000 -0.176 0.000 1.249 192 I HN 0.503 nan 8.210 nan 0.000 0.429 193 Q N 6.166 126.011 119.800 0.074 0.000 2.333 193 Q HA 0.469 4.809 4.340 0.000 0.000 0.268 193 Q C -1.197 174.916 176.000 0.188 0.000 1.007 193 Q CA -0.664 55.229 55.803 0.151 0.000 0.810 193 Q CB 2.824 31.691 28.738 0.214 0.000 1.264 193 Q HN 0.557 nan 8.270 nan 0.000 0.452 194 Q N 0.674 120.611 119.800 0.229 0.000 2.248 194 Q HA 0.514 4.854 4.340 0.000 0.000 0.263 194 Q C -0.388 175.728 176.000 0.194 0.000 1.007 194 Q CA -0.693 55.227 55.803 0.195 0.000 0.877 194 Q CB 1.927 30.769 28.738 0.173 0.000 1.315 194 Q HN 0.590 nan 8.270 nan 0.000 0.454 195 T N -1.500 113.064 114.554 0.016 0.000 2.855 195 T HA 0.613 4.964 4.350 0.000 0.000 0.281 195 T C -2.527 172.006 174.700 -0.278 0.000 1.007 195 T CA -2.129 59.818 62.100 -0.254 0.000 1.009 195 T CB 1.377 70.198 68.868 -0.079 0.000 0.983 195 T HN 0.290 nan 8.240 nan 0.000 0.455 196 P HA 0.304 nan 4.420 nan 0.000 0.276 196 P C -0.253 176.993 177.300 -0.090 0.000 1.244 196 P CA -0.583 62.370 63.100 -0.246 0.000 0.801 196 P CB 0.511 32.037 31.700 -0.290 0.000 1.006 197 C N 1.439 120.740 119.300 0.001 0.000 2.653 197 C HA 0.235 4.696 4.460 0.000 0.000 0.421 197 C C 2.418 177.432 174.990 0.040 0.000 1.334 197 C CA 0.469 59.518 59.018 0.052 0.000 1.885 197 C CB -0.510 27.311 27.740 0.135 0.000 2.645 197 C HN 0.724 nan 8.230 nan 0.000 0.601 198 A N 3.664 126.510 122.820 0.042 0.000 1.917 198 A HA -0.208 4.113 4.320 0.000 0.000 0.219 198 A C 2.011 179.624 177.584 0.049 0.000 1.182 198 A CA 2.336 54.397 52.037 0.039 0.000 0.633 198 A CB -0.619 18.408 19.000 0.045 0.000 0.819 198 A HN 0.983 nan 8.150 nan 0.000 0.448 199 N N -0.967 117.770 118.700 0.061 0.000 2.550 199 N HA 0.193 4.934 4.740 0.000 0.000 0.186 199 N C 1.073 176.639 175.510 0.092 0.000 1.110 199 N CA 1.572 54.662 53.050 0.068 0.000 0.912 199 N CB -0.578 37.945 38.487 0.060 0.000 0.968 199 N HN 0.999 nan 8.380 nan 0.000 0.448 200 G N -1.129 107.731 108.800 0.100 0.000 2.176 200 G HA2 -0.295 3.665 3.960 0.000 0.000 0.253 200 G HA3 -0.295 3.665 3.960 0.000 0.000 0.253 200 G C -0.168 174.809 174.900 0.129 0.000 0.979 200 G CA 0.043 45.201 45.100 0.096 0.000 0.641 200 G HN 0.482 nan 8.290 nan 0.000 0.530 201 F N 1.477 121.436 119.950 0.015 0.000 2.607 201 F HA 0.431 4.958 4.527 0.000 0.000 0.374 201 F C 0.616 176.428 175.800 0.020 0.000 1.104 201 F CA 0.027 58.035 58.000 0.014 0.000 1.296 201 F CB 0.904 39.905 39.000 0.003 0.000 1.085 201 F HN 0.042 nan 8.300 nan 0.000 0.584 202 V N 7.608 127.077 119.914 -0.742 0.000 2.311 202 V HA 0.129 4.249 4.120 0.000 0.000 0.275 202 V C 0.486 176.062 176.094 -0.864 0.000 1.022 202 V CA 0.025 61.995 62.300 -0.549 0.000 0.830 202 V CB 0.738 32.395 31.823 -0.275 0.000 1.012 202 V HN 0.995 nan 8.190 nan 0.000 0.452 203 S N 4.247 119.649 115.700 -0.497 0.000 2.388 203 S HA 0.093 4.563 4.470 0.000 0.000 0.223 203 S C 0.658 175.197 174.600 -0.102 0.000 1.034 203 S CA 0.221 58.264 58.200 -0.261 0.000 0.963 203 S CB -0.023 63.167 63.200 -0.016 0.000 0.827 203 S HN 0.497 nan 8.310 nan 0.000 0.481 204 L N 2.772 123.955 121.223 -0.066 0.000 2.367 204 L HA 0.301 4.641 4.340 0.000 0.000 0.275 204 L C -0.333 176.538 176.870 0.002 0.000 1.129 204 L CA 0.564 55.409 54.840 0.008 0.000 0.839 204 L CB 0.337 42.422 42.059 0.042 0.000 1.133 204 L HN 0.171 nan 8.230 nan 0.000 0.453 205 Q N 3.543 123.328 119.800 -0.024 0.000 2.389 205 Q HA 0.835 5.175 4.340 0.000 0.000 0.277 205 Q C -1.485 174.527 176.000 0.019 0.000 1.082 205 Q CA -1.001 54.778 55.803 -0.039 0.000 0.810 205 Q CB 2.286 30.951 28.738 -0.121 0.000 1.374 205 Q HN 0.811 nan 8.270 nan 0.000 0.422 206 A N 1.267 124.159 122.820 0.120 0.000 2.435 206 A HA 0.405 4.726 4.320 0.000 0.000 0.304 206 A C -0.939 176.480 177.584 -0.275 0.000 1.064 206 A CA -0.626 51.441 52.037 0.050 0.000 0.727 206 A CB 1.708 20.787 19.000 0.132 0.000 1.284 206 A HN 0.638 nan 8.150 nan 0.000 0.415 207 E N 1.536 121.304 120.200 -0.720 0.000 2.328 207 E HA 0.351 4.702 4.350 0.000 0.000 0.265 207 E C -1.253 175.132 176.600 -0.358 0.000 1.057 207 E CA 0.338 56.195 56.400 -0.905 0.000 0.916 207 E CB 0.418 29.577 29.700 -0.902 0.000 0.993 207 E HN 0.365 nan 8.360 nan 0.000 0.446 208 V N 3.112 122.876 119.914 -0.249 0.000 2.525 208 V HA 0.381 4.501 4.120 0.000 0.000 0.299 208 V C 0.784 176.822 176.094 -0.092 0.000 1.034 208 V CA -0.319 61.912 62.300 -0.114 0.000 0.863 208 V CB 1.487 33.282 31.823 -0.046 0.000 0.999 208 V HN 0.848 nan 8.190 nan 0.000 0.423 209 G N 3.180 111.937 108.800 -0.071 0.000 2.305 209 G HA2 0.074 4.035 3.960 0.000 0.000 0.287 209 G HA3 0.074 4.035 3.960 0.000 0.000 0.287 209 G C 1.154 176.019 174.900 -0.058 0.000 1.036 209 G CA 0.734 45.804 45.100 -0.050 0.000 0.887 209 G HN 2.494 nan 8.290 nan 0.000 0.505 210 G N -2.569 106.174 108.800 -0.094 0.000 2.143 210 G HA2 0.275 4.235 3.960 0.000 0.000 0.248 210 G HA3 0.275 4.235 3.960 0.000 0.000 0.248 210 G C 0.471 175.327 174.900 -0.074 0.000 0.991 210 G CA 1.163 46.211 45.100 -0.086 0.000 0.689 210 G HN 2.441 nan 8.290 nan 0.000 0.522 211 A N -0.790 121.965 122.820 -0.108 0.000 2.449 211 A HA 0.791 5.111 4.320 0.000 0.000 0.302 211 A C -0.515 177.008 177.584 -0.101 0.000 1.048 211 A CA -0.784 51.234 52.037 -0.032 0.000 0.708 211 A CB 1.038 20.045 19.000 0.012 0.000 1.274 211 A HN 0.653 nan 8.150 nan 0.000 0.410 212 F N 1.577 121.550 119.950 0.038 0.000 2.472 212 F HA 0.389 4.916 4.527 0.000 0.000 0.364 212 F C 0.974 176.782 175.800 0.013 0.000 1.090 212 F CA 1.083 59.096 58.000 0.022 0.000 1.188 212 F CB 1.401 40.452 39.000 0.086 0.000 1.105 212 F HN 0.448 nan 8.300 nan 0.000 0.536 213 T N 3.749 118.370 114.554 0.112 0.000 2.807 213 T HA 0.183 4.533 4.350 0.000 0.000 0.279 213 T C -0.690 174.054 174.700 0.073 0.000 0.993 213 T CA -0.894 61.249 62.100 0.072 0.000 0.970 213 T CB 0.811 69.698 68.868 0.032 0.000 0.950 213 T HN 0.286 nan 8.240 nan 0.000 0.441 214 D N 2.213 122.646 120.400 0.055 0.000 2.506 214 D HA 0.092 4.732 4.640 0.000 0.000 0.234 214 D C -0.130 176.204 176.300 0.056 0.000 1.143 214 D CA 0.502 54.519 54.000 0.028 0.000 0.871 214 D CB 0.496 41.299 40.800 0.005 0.000 1.190 214 D HN 0.353 nan 8.370 nan 0.000 0.459 215 L N 4.235 125.488 121.223 0.050 0.000 2.495 215 L HA 0.271 4.612 4.340 0.000 0.000 0.248 215 L C -2.206 174.739 176.870 0.125 0.000 1.229 215 L CA -1.600 53.298 54.840 0.098 0.000 0.942 215 L CB 1.395 43.460 42.059 0.010 0.000 1.242 215 L HN 0.127 nan 8.230 nan 0.000 0.484 216 P HA -0.029 nan 4.420 nan 0.000 0.274 216 P C -0.517 176.890 177.300 0.178 0.000 1.237 216 P CA -0.338 62.826 63.100 0.107 0.000 0.793 216 P CB 0.720 32.447 31.700 0.045 0.000 0.977 217 Y N 2.390 122.707 120.300 0.030 0.000 2.987 217 Y HA -0.076 4.474 4.550 0.000 0.000 0.339 217 Y C 0.420 176.307 175.900 -0.022 0.000 1.272 217 Y CA 0.847 58.965 58.100 0.030 0.000 1.562 217 Y CB 0.224 38.697 38.460 0.021 0.000 1.253 217 Y HN 0.214 nan 8.280 nan 0.000 0.604 218 R N 7.833 128.035 120.500 -0.497 0.000 2.422 218 R HA 0.199 4.539 4.340 0.000 0.000 0.307 218 R C -2.226 173.618 176.300 -0.760 0.000 1.004 218 R CA -1.757 53.992 56.100 -0.584 0.000 0.882 218 R CB 1.502 31.531 30.300 -0.452 0.000 1.164 218 R HN 0.474 nan 8.270 nan 0.000 0.489 219 P HA -0.147 nan 4.420 nan 0.000 0.221 219 P C 0.586 177.732 177.300 -0.257 0.000 1.145 219 P CA 1.181 63.941 63.100 -0.566 0.000 0.795 219 P CB 0.306 31.837 31.700 -0.280 0.000 0.775 220 D N -1.798 118.460 120.400 -0.236 0.000 2.369 220 D HA 0.213 4.853 4.640 0.000 0.000 0.211 220 D C 0.374 176.615 176.300 -0.098 0.000 1.077 220 D CA -0.079 53.839 54.000 -0.137 0.000 0.842 220 D CB 0.395 41.118 40.800 -0.128 0.000 0.947 220 D HN 0.013 nan 8.370 nan 0.000 0.509 221 A N 0.140 122.898 122.820 -0.103 0.000 2.572 221 A HA 0.540 4.860 4.320 0.000 0.000 0.295 221 A C -1.402 176.212 177.584 0.050 0.000 1.072 221 A CA -0.760 51.273 52.037 -0.008 0.000 0.691 221 A CB 2.367 21.370 19.000 0.005 0.000 1.291 221 A HN 0.040 nan 8.150 nan 0.000 0.404 222 V N 2.105 122.056 119.914 0.063 0.000 2.532 222 V HA 0.623 4.744 4.120 0.000 0.000 0.295 222 V C -0.638 175.427 176.094 -0.048 0.000 1.041 222 V CA -0.713 61.595 62.300 0.014 0.000 0.926 222 V CB 1.379 33.177 31.823 -0.040 0.000 0.992 222 V HN 0.970 nan 8.190 nan 0.000 0.457 223 L N 7.006 128.098 121.223 -0.218 0.000 2.305 223 L HA 0.528 4.868 4.340 0.000 0.000 0.281 223 L C -0.421 176.071 176.870 -0.629 0.000 1.085 223 L CA 0.490 54.966 54.840 -0.606 0.000 0.813 223 L CB 1.371 42.990 42.059 -0.732 0.000 1.157 223 L HN 0.478 nan 8.230 nan 0.000 0.436 224 V N 6.006 125.440 119.914 -0.800 0.000 2.384 224 V HA 0.403 4.523 4.120 0.000 0.000 0.287 224 V C -0.501 175.141 176.094 -0.752 0.000 1.020 224 V CA -0.478 61.366 62.300 -0.760 0.000 0.850 224 V CB 1.135 32.355 31.823 -1.006 0.000 0.987 224 V HN 0.467 nan 8.190 nan 0.000 0.436 225 F N 2.653 122.409 119.950 -0.323 0.000 2.420 225 F HA 0.454 4.981 4.527 0.000 0.000 0.342 225 F C 0.733 176.494 175.800 -0.064 0.000 1.113 225 F CA -0.889 56.988 58.000 -0.205 0.000 1.059 225 F CB 0.949 39.838 39.000 -0.185 0.000 1.128 225 F HN 0.373 nan 8.300 nan 0.000 0.475 226 C N 2.784 122.209 119.300 0.209 0.000 2.637 226 C HA 0.585 5.045 4.460 0.000 0.000 0.418 226 C C 1.091 176.238 174.990 0.262 0.000 1.319 226 C CA -0.536 58.611 59.018 0.215 0.000 1.949 226 C CB -0.373 27.480 27.740 0.189 0.000 2.639 226 C HN 0.984 nan 8.230 nan 0.000 0.594 227 G N 1.185 110.153 108.800 0.280 0.000 2.521 227 G HA2 0.518 4.478 3.960 0.000 0.000 0.323 227 G HA3 0.518 4.478 3.960 0.000 0.000 0.323 227 G C 0.790 175.902 174.900 0.353 0.000 1.211 227 G CA 0.144 45.447 45.100 0.338 0.000 0.979 227 G HN 0.962 nan 8.290 nan 0.000 0.490 228 A N -0.256 122.844 122.820 0.467 0.000 2.024 228 A HA -0.042 4.278 4.320 0.000 0.000 0.220 228 A C 2.194 180.068 177.584 0.485 0.000 1.164 228 A CA 1.104 53.482 52.037 0.569 0.000 0.643 228 A CB -0.331 19.172 19.000 0.838 0.000 0.806 228 A HN 0.470 nan 8.150 nan 0.000 0.451 229 I N -0.292 120.514 120.570 0.393 0.000 2.394 229 I HA -0.199 3.971 4.170 0.000 0.000 0.251 229 I C 2.830 179.067 176.117 0.200 0.000 1.136 229 I CA 1.256 62.718 61.300 0.271 0.000 1.425 229 I CB -1.474 36.675 38.000 0.249 0.000 1.079 229 I HN 0.377 nan 8.210 nan 0.000 0.425 230 A N 0.617 123.569 122.820 0.220 0.000 1.898 230 A HA -0.172 4.149 4.320 0.000 0.000 0.216 230 A C 2.407 180.074 177.584 0.138 0.000 1.181 230 A CA 2.222 54.359 52.037 0.166 0.000 0.620 230 A CB -0.974 18.128 19.000 0.170 0.000 0.819 230 A HN 0.392 nan 8.150 nan 0.000 0.442 231 T N 0.173 114.844 114.554 0.194 0.000 2.684 231 T HA -0.157 4.193 4.350 0.000 0.000 0.267 231 T C 1.841 176.664 174.700 0.205 0.000 1.036 231 T CA 1.609 63.831 62.100 0.202 0.000 1.148 231 T CB -0.379 68.642 68.868 0.254 0.000 0.863 231 T HN 0.308 nan 8.240 nan 0.000 0.436 232 L N 1.030 122.345 121.223 0.153 0.000 2.005 232 L HA 0.089 4.429 4.340 0.000 0.000 0.207 232 L C 2.558 179.410 176.870 -0.030 0.000 1.072 232 L CA 1.397 56.148 54.840 -0.147 0.000 0.744 232 L CB -0.958 40.702 42.059 -0.665 0.000 0.895 232 L HN 0.101 nan 8.230 nan 0.000 0.433 233 V N -0.314 119.634 119.914 0.055 0.000 2.407 233 V HA -0.248 3.872 4.120 0.000 0.000 0.248 233 V C 2.367 178.461 176.094 0.000 0.000 1.055 233 V CA 2.286 64.625 62.300 0.065 0.000 1.049 233 V CB -0.589 31.130 31.823 -0.173 0.000 0.662 233 V HN 0.840 nan 8.190 nan 0.000 0.455 234 T N -2.495 112.060 114.554 0.002 0.000 3.169 234 T HA 0.261 4.612 4.350 0.000 0.000 0.250 234 T C 1.358 176.066 174.700 0.012 0.000 1.111 234 T CA 0.635 62.733 62.100 -0.003 0.000 1.010 234 T CB -0.081 68.786 68.868 -0.002 0.000 0.984 234 T HN 1.384 nan 8.240 nan 0.000 0.537 235 G N 0.786 109.602 108.800 0.027 0.000 2.273 235 G HA2 0.135 4.096 3.960 0.000 0.000 0.280 235 G HA3 0.135 4.096 3.960 0.000 0.000 0.280 235 G C 0.954 175.877 174.900 0.040 0.000 1.047 235 G CA 0.202 45.322 45.100 0.034 0.000 0.869 235 G HN 1.822 nan 8.290 nan 0.000 0.502 236 G N -1.726 107.109 108.800 0.058 0.000 2.141 236 G HA2 -0.246 3.714 3.960 0.000 0.000 0.231 236 G HA3 -0.246 3.714 3.960 0.000 0.000 0.231 236 G C 0.767 175.674 174.900 0.013 0.000 0.984 236 G CA 1.003 46.130 45.100 0.044 0.000 0.660 236 G HN 0.935 nan 8.290 nan 0.000 0.525 237 Q N -0.835 118.969 119.800 0.008 0.000 2.425 237 Q HA 0.337 4.677 4.340 0.000 0.000 0.204 237 Q C 0.477 176.460 176.000 -0.028 0.000 0.933 237 Q CA 0.778 56.571 55.803 -0.017 0.000 0.939 237 Q CB 0.928 29.651 28.738 -0.025 0.000 1.044 237 Q HN 0.452 nan 8.270 nan 0.000 0.513 238 V N 1.134 121.046 119.914 -0.003 0.000 2.531 238 V HA 0.229 4.349 4.120 0.000 0.000 0.301 238 V C -0.442 175.664 176.094 0.020 0.000 1.034 238 V CA -1.054 61.246 62.300 0.000 0.000 0.865 238 V CB 1.989 33.826 31.823 0.024 0.000 0.995 238 V HN -0.010 nan 8.190 nan 0.000 0.424 239 K N 3.040 123.445 120.400 0.009 0.000 2.270 239 K HA 0.656 4.976 4.320 0.000 0.000 0.276 239 K C 0.006 176.631 176.600 0.042 0.000 1.023 239 K CA -0.230 56.057 56.287 -0.000 0.000 0.955 239 K CB 1.097 33.590 32.500 -0.012 0.000 0.975 239 K HN 0.881 nan 8.250 nan 0.000 0.471 240 A N 6.640 129.469 122.820 0.016 0.000 2.412 240 A HA 0.358 4.678 4.320 0.000 0.000 0.334 240 A C -2.370 175.232 177.584 0.031 0.000 1.419 240 A CA -1.590 50.497 52.037 0.083 0.000 0.930 240 A CB 0.124 19.206 19.000 0.137 0.000 1.149 240 A HN 0.583 nan 8.150 nan 0.000 0.515 241 P HA 0.272 nan 4.420 nan 0.000 0.278 241 P C -0.464 176.860 177.300 0.040 0.000 1.238 241 P CA -0.355 62.748 63.100 0.005 0.000 0.794 241 P CB 0.957 32.668 31.700 0.017 0.000 0.955 242 R N 2.181 122.674 120.500 -0.012 0.000 2.594 242 R HA 0.301 4.641 4.340 0.000 0.000 0.272 242 R C 0.694 176.992 176.300 -0.003 0.000 1.074 242 R CA 0.004 56.101 56.100 -0.005 0.000 1.105 242 R CB 0.193 30.541 30.300 0.080 0.000 1.008 242 R HN 0.739 nan 8.270 nan 0.000 0.472 243 H N 0.249 119.216 119.070 -0.172 0.000 2.990 243 H HA 0.442 4.998 4.556 0.000 0.000 0.336 243 H C -0.849 174.361 175.328 -0.197 0.000 1.306 243 H CA -0.957 54.978 56.048 -0.189 0.000 1.118 243 H CB 1.881 31.344 29.762 -0.499 0.000 1.856 243 H HN 0.906 nan 8.280 nan 0.000 0.538 244 H N -1.101 117.983 119.070 0.023 0.000 2.918 244 H HA 0.529 5.085 4.556 0.000 0.000 0.303 244 H C -1.414 173.900 175.328 -0.023 0.000 1.380 244 H CA -0.914 55.070 56.048 -0.107 0.000 1.134 244 H CB 2.033 31.663 29.762 -0.221 0.000 1.842 244 H HN 0.578 nan 8.280 nan 0.000 0.533 245 V N -0.393 119.656 119.914 0.226 0.000 2.409 245 V HA 0.842 4.962 4.120 0.000 0.000 0.291 245 V C 0.282 176.464 176.094 0.147 0.000 1.020 245 V CA -0.279 62.108 62.300 0.145 0.000 0.848 245 V CB 0.513 32.331 31.823 -0.009 0.000 0.990 245 V HN 1.062 nan 8.190 nan 0.000 0.430 246 A N 4.521 127.457 122.820 0.194 0.000 2.322 246 A HA 0.903 5.223 4.320 0.000 0.000 0.269 246 A C 0.596 178.346 177.584 0.278 0.000 1.094 246 A CA -0.006 52.143 52.037 0.186 0.000 0.807 246 A CB 0.855 19.999 19.000 0.240 0.000 1.047 246 A HN 2.175 nan 8.150 nan 0.000 0.487 247 A N 2.571 125.479 122.820 0.146 0.000 2.306 247 A HA 0.728 5.048 4.320 0.000 0.000 0.314 247 A C -1.827 175.639 177.584 -0.198 0.000 1.164 247 A CA -1.475 50.561 52.037 -0.001 0.000 0.822 247 A CB -0.187 18.779 19.000 -0.056 0.000 1.130 247 A HN 0.756 nan 8.150 nan 0.000 0.496 256 S N -0.690 115.018 115.700 0.013 0.000 2.556 256 S HA 0.383 4.853 4.470 0.000 0.000 0.216 256 S C 1.131 175.746 174.600 0.025 0.000 0.970 256 S CA 0.522 58.728 58.200 0.010 0.000 0.912 256 S CB 0.490 63.641 63.200 -0.082 0.000 0.790 256 S HN 0.659 nan 8.310 nan 0.000 0.504 257 S N 2.253 117.969 115.700 0.026 0.000 2.579 257 S HA 0.450 4.920 4.470 0.000 0.000 0.275 257 S C 0.030 174.639 174.600 0.016 0.000 1.345 257 S CA -0.619 57.578 58.200 -0.005 0.000 1.031 257 S CB 0.266 63.486 63.200 0.033 0.000 0.892 257 S HN 0.813 nan 8.310 nan 0.000 0.529 258 R N 0.786 121.282 120.500 -0.007 0.000 2.716 258 R HA 0.628 4.968 4.340 0.000 0.000 0.271 258 R C -1.438 174.948 176.300 0.144 0.000 1.028 258 R CA -0.911 55.224 56.100 0.059 0.000 0.883 258 R CB 0.853 31.173 30.300 0.034 0.000 1.250 258 R HN 0.645 nan 8.270 nan 0.000 0.465 259 T N -1.379 113.264 114.554 0.148 0.000 2.907 259 T HA 0.688 5.038 4.350 0.000 0.000 0.292 259 T C -0.527 174.194 174.700 0.035 0.000 1.043 259 T CA -0.605 61.545 62.100 0.083 0.000 1.003 259 T CB 1.748 70.624 68.868 0.013 0.000 1.084 259 T HN 0.833 nan 8.240 nan 0.000 0.483 260 S N 0.773 116.438 115.700 -0.058 0.000 2.541 260 S HA 0.699 5.169 4.470 0.000 0.000 0.280 260 S C -0.847 173.672 174.600 -0.135 0.000 1.112 260 S CA -0.876 57.322 58.200 -0.004 0.000 0.925 260 S CB 1.714 65.009 63.200 0.158 0.000 1.067 260 S HN 0.747 nan 8.310 nan 0.000 0.479 261 S N 1.646 117.398 115.700 0.086 0.000 2.422 261 S HA 0.603 5.073 4.470 0.000 0.000 0.308 261 S C -0.680 174.031 174.600 0.185 0.000 1.097 261 S CA -0.611 57.769 58.200 0.300 0.000 1.099 261 S CB 0.953 64.480 63.200 0.545 0.000 0.976 261 S HN 0.679 nan 8.310 nan 0.000 0.471 262 V N 4.599 124.594 119.914 0.135 0.000 2.407 262 V HA 0.442 4.562 4.120 0.000 0.000 0.291 262 V C -0.949 175.070 176.094 -0.125 0.000 1.018 262 V CA -0.689 61.570 62.300 -0.068 0.000 0.842 262 V CB 1.004 32.709 31.823 -0.196 0.000 0.996 262 V HN 0.836 nan 8.190 nan 0.000 0.426 263 F N 6.065 125.859 119.950 -0.260 0.000 2.332 263 F HA 0.644 5.171 4.527 0.000 0.000 0.368 263 F C -0.477 175.187 175.800 -0.226 0.000 1.110 263 F CA -1.021 56.862 58.000 -0.196 0.000 1.087 263 F CB 0.696 39.597 39.000 -0.166 0.000 1.235 263 F HN 0.384 nan 8.300 nan 0.000 0.470 264 F N 6.934 126.753 119.950 -0.218 0.000 2.424 264 F HA 0.308 4.835 4.527 0.000 0.000 0.356 264 F C -0.152 175.513 175.800 -0.225 0.000 1.110 264 F CA -0.817 57.111 58.000 -0.121 0.000 1.161 264 F CB 0.920 39.840 39.000 -0.134 0.000 1.115 264 F HN 0.271 nan 8.300 nan 0.000 0.507 265 L N 6.227 127.574 121.223 0.207 0.000 2.295 265 L HA 0.379 4.719 4.340 0.000 0.000 0.288 265 L C -0.336 176.542 176.870 0.013 0.000 1.079 265 L CA 0.000 54.929 54.840 0.147 0.000 0.830 265 L CB -0.214 41.997 42.059 0.253 0.000 1.200 265 L HN 0.515 nan 8.230 nan 0.000 0.438 266 R N 6.461 126.887 120.500 -0.124 0.000 2.514 266 R HA 0.553 4.893 4.340 0.000 0.000 0.301 266 R C -2.443 173.671 176.300 -0.311 0.000 0.962 266 R CA -1.884 54.087 56.100 -0.216 0.000 0.882 266 R CB 1.174 31.262 30.300 -0.352 0.000 1.143 266 R HN 0.439 nan 8.270 nan 0.000 0.452 267 P HA -0.008 nan 4.420 nan 0.000 0.274 267 P C -0.838 176.299 177.300 -0.272 0.000 1.246 267 P CA -0.431 62.367 63.100 -0.503 0.000 0.795 267 P CB 0.582 31.942 31.700 -0.566 0.000 1.006 268 N N 0.014 118.659 118.700 -0.092 0.000 2.415 268 N HA 0.054 4.794 4.740 0.000 0.000 0.248 268 N C 1.570 177.186 175.510 0.177 0.000 1.271 268 N CA -0.018 53.083 53.050 0.086 0.000 0.913 268 N CB 0.279 38.839 38.487 0.120 0.000 1.129 268 N HN 0.424 nan 8.380 nan 0.000 0.444 269 A N 1.008 123.964 122.820 0.226 0.000 1.978 269 A HA -0.203 4.117 4.320 0.000 0.000 0.220 269 A C 1.193 178.961 177.584 0.306 0.000 1.170 269 A CA 1.824 54.037 52.037 0.295 0.000 0.636 269 A CB -0.325 18.776 19.000 0.169 0.000 0.810 269 A HN 0.786 nan 8.150 nan 0.000 0.448 270 D N -1.581 118.964 120.400 0.242 0.000 2.325 270 D HA 0.031 4.671 4.640 0.000 0.000 0.225 270 D C 0.342 176.802 176.300 0.266 0.000 1.096 270 D CA -0.682 53.441 54.000 0.205 0.000 0.844 270 D CB -0.784 40.099 40.800 0.139 0.000 0.925 270 D HN 0.261 nan 8.370 nan 0.000 0.513 271 F N 2.374 122.465 119.950 0.236 0.000 2.602 271 F HA 0.232 4.760 4.527 0.001 0.000 0.385 271 F C -0.253 175.735 175.800 0.313 0.000 1.063 271 F CA -0.037 58.145 58.000 0.303 0.000 1.233 271 F CB 0.446 39.666 39.000 0.367 0.000 1.067 271 F HN -0.256 nan 8.300 nan 0.000 0.564 272 T N 8.507 122.820 114.554 -0.401 0.000 2.829 272 T HA 0.625 4.975 4.350 0.000 0.000 0.280 272 T C -0.904 173.404 174.700 -0.653 0.000 0.999 272 T CA -0.209 61.599 62.100 -0.486 0.000 0.983 272 T CB 0.866 69.603 68.868 -0.217 0.000 0.968 272 T HN 0.479 nan 8.240 nan 0.000 0.446 273 F N -0.549 119.047 119.950 -0.590 0.000 2.650 273 F HA 0.807 5.335 4.527 0.002 0.000 0.320 273 F C 0.003 175.650 175.800 -0.256 0.000 1.091 273 F CA -1.444 56.292 58.000 -0.440 0.000 0.962 273 F CB 1.101 39.800 39.000 -0.502 0.000 1.363 273 F HN 0.417 nan 8.300 nan 0.000 0.482 274 S N 0.910 116.626 115.700 0.027 0.000 2.505 274 S HA 0.304 4.774 4.470 0.000 0.000 0.276 274 S C 0.728 175.374 174.600 0.076 0.000 1.274 274 S CA -0.528 57.662 58.200 -0.017 0.000 1.053 274 S CB 0.844 64.049 63.200 0.008 0.000 0.919 274 S HN 0.615 nan 8.310 nan 0.000 0.490 275 V N 7.742 127.634 119.914 -0.036 0.000 2.261 275 V HA -0.053 4.067 4.120 0.000 0.000 0.246 275 V C -0.745 175.377 176.094 0.046 0.000 1.047 275 V CA 1.579 63.894 62.300 0.025 0.000 1.015 275 V CB -1.580 30.219 31.823 -0.040 0.000 0.642 275 V HN 0.692 nan 8.190 nan 0.000 0.446 276 P HA -0.140 nan 4.420 nan 0.000 0.216 276 P C 1.905 179.227 177.300 0.038 0.000 1.150 276 P CA 1.147 64.263 63.100 0.026 0.000 0.837 276 P CB -0.062 31.645 31.700 0.011 0.000 0.786 277 L N -0.493 120.753 121.223 0.039 0.000 2.093 277 L HA -0.057 4.283 4.340 0.000 0.000 0.208 277 L C 2.247 179.150 176.870 0.055 0.000 1.085 277 L CA 1.751 56.616 54.840 0.042 0.000 0.755 277 L CB -1.418 40.662 42.059 0.035 0.000 0.904 277 L HN -0.123 nan 8.230 nan 0.000 0.435 278 A N -0.353 122.494 122.820 0.044 0.000 1.877 278 A HA -0.234 4.087 4.320 0.000 0.000 0.216 278 A C 2.400 180.084 177.584 0.167 0.000 1.186 278 A CA 1.830 53.870 52.037 0.005 0.000 0.620 278 A CB -0.536 18.352 19.000 -0.186 0.000 0.822 278 A HN 0.465 nan 8.150 nan 0.000 0.443 279 R N -0.255 120.311 120.500 0.109 0.000 2.105 279 R HA -0.154 4.186 4.340 0.000 0.000 0.239 279 R C 2.059 178.406 176.300 0.078 0.000 1.135 279 R CA 1.650 57.811 56.100 0.102 0.000 0.967 279 R CB -0.354 29.988 30.300 0.070 0.000 0.861 279 R HN 0.683 nan 8.270 nan 0.000 0.442 280 E N -0.175 120.064 120.200 0.065 0.000 2.209 280 E HA -0.188 4.162 4.350 0.000 0.000 0.196 280 E C 1.524 178.146 176.600 0.036 0.000 0.993 280 E CA 1.309 57.734 56.400 0.042 0.000 0.819 280 E CB -0.032 29.688 29.700 0.034 0.000 0.745 280 E HN 0.566 nan 8.360 nan 0.000 0.477 281 C N -2.042 117.301 119.300 0.071 0.000 2.884 281 C HA 0.679 5.139 4.460 0.000 0.000 0.287 281 C C 1.468 176.398 174.990 -0.100 0.000 1.310 281 C CA -0.179 58.855 59.018 0.028 0.000 1.725 281 C CB -0.341 27.450 27.740 0.084 0.000 2.060 281 C HN 0.427 nan 8.230 nan 0.000 0.618 282 G N 0.085 108.835 108.800 -0.083 0.000 2.184 282 G HA2 -0.156 3.804 3.960 0.000 0.000 0.206 282 G HA3 -0.156 3.804 3.960 0.000 0.000 0.206 282 G C -0.334 174.432 174.900 -0.223 0.000 0.995 282 G CA -0.333 44.660 45.100 -0.178 0.000 0.651 282 G HN 0.466 nan 8.290 nan 0.000 0.511 283 F N 1.847 121.783 119.950 -0.024 0.000 2.506 283 F HA 0.414 4.942 4.527 0.001 0.000 0.371 283 F C 0.913 176.745 175.800 0.053 0.000 1.078 283 F CA -0.328 57.674 58.000 0.002 0.000 1.195 283 F CB 0.988 39.883 39.000 -0.176 0.000 1.099 283 F HN -0.025 nan 8.300 nan 0.000 0.548 284 D N 4.116 124.670 120.400 0.257 0.000 2.801 284 D HA 0.098 4.738 4.640 0.000 0.000 0.232 284 D C -0.342 176.103 176.300 0.242 0.000 1.128 284 D CA -0.096 54.022 54.000 0.197 0.000 1.003 284 D CB -0.222 40.668 40.800 0.150 0.000 1.110 284 D HN 0.213 nan 8.370 nan 0.000 0.477 285 V N -0.222 119.834 119.914 0.237 0.000 2.775 285 V HA 0.427 4.547 4.120 0.000 0.000 0.299 285 V C 0.503 176.700 176.094 0.173 0.000 1.062 285 V CA -0.709 61.741 62.300 0.249 0.000 1.063 285 V CB 1.423 33.353 31.823 0.179 0.000 0.994 285 V HN 0.312 nan 8.190 nan 0.000 0.483 286 S N 4.929 120.733 115.700 0.172 0.000 2.217 286 S HA 0.691 5.162 4.470 0.000 0.000 0.168 286 S C -0.646 174.011 174.600 0.095 0.000 1.526 286 S CA -0.560 57.705 58.200 0.109 0.000 1.150 286 S CB -0.548 62.706 63.200 0.089 0.000 1.158 286 S HN 0.677 nan 8.310 nan 0.000 0.473 287 L N 1.769 123.039 121.223 0.079 0.000 2.406 287 L HA 0.532 4.872 4.340 0.000 0.000 0.272 287 L C -0.668 176.213 176.870 0.018 0.000 0.980 287 L CA -0.706 54.164 54.840 0.051 0.000 0.831 287 L CB 1.950 44.043 42.059 0.056 0.000 1.253 287 L HN 0.341 nan 8.230 nan 0.000 0.406 288 D N 1.819 122.220 120.400 0.002 0.000 2.304 288 D HA 0.583 5.224 4.640 0.000 0.000 0.247 288 D C 0.577 176.861 176.300 -0.027 0.000 1.089 288 D CA 1.336 55.331 54.000 -0.008 0.000 0.910 288 D CB 1.420 42.216 40.800 -0.007 0.000 1.199 288 D HN 0.769 nan 8.370 nan 0.000 0.426 289 G N 2.802 111.586 108.800 -0.026 0.000 2.750 289 G HA2 -0.216 3.744 3.960 0.000 0.000 0.228 289 G HA3 -0.216 3.744 3.960 0.000 0.000 0.228 289 G C 0.469 175.336 174.900 -0.056 0.000 1.367 289 G CA -0.007 45.069 45.100 -0.040 0.000 0.871 289 G HN 0.520 nan 8.290 nan 0.000 0.560 290 E N -0.345 119.813 120.200 -0.070 0.000 2.340 290 E HA 0.182 4.532 4.350 0.000 0.000 0.198 290 E C 1.654 178.179 176.600 -0.125 0.000 0.961 290 E CA 1.546 57.901 56.400 -0.075 0.000 0.905 290 E CB 0.428 30.093 29.700 -0.058 0.000 0.884 290 E HN 1.044 nan 8.360 nan 0.000 0.491 291 T N -1.656 112.793 114.554 -0.174 0.000 2.916 291 T HA 0.842 5.193 4.350 0.000 0.000 0.292 291 T C -0.440 174.023 174.700 -0.396 0.000 1.064 291 T CA -0.672 61.250 62.100 -0.296 0.000 1.011 291 T CB 2.594 71.315 68.868 -0.245 0.000 1.152 291 T HN 0.028 nan 8.240 nan 0.000 0.510 292 A N 1.119 123.510 122.820 -0.716 0.000 2.609 292 A HA 0.891 5.211 4.320 0.000 0.000 0.291 292 A C 0.029 177.111 177.584 -0.837 0.000 1.096 292 A CA -0.663 50.955 52.037 -0.698 0.000 0.684 292 A CB 1.173 19.767 19.000 -0.678 0.000 1.282 292 A HN 1.463 nan 8.150 nan 0.000 0.412 293 T N -2.131 112.209 114.554 -0.357 0.000 2.948 293 T HA 0.511 4.862 4.350 0.000 0.000 0.285 293 T C 0.824 175.685 174.700 0.268 0.000 1.019 293 T CA -0.034 62.016 62.100 -0.083 0.000 1.013 293 T CB 0.699 69.588 68.868 0.036 0.000 1.117 293 T HN 1.037 nan 8.240 nan 0.000 0.533 294 F N 0.807 120.962 119.950 0.342 0.000 2.120 294 F HA -0.127 4.399 4.527 -0.000 0.000 0.300 294 F C 2.736 178.711 175.800 0.292 0.000 1.095 294 F CA 2.080 60.380 58.000 0.500 0.000 1.249 294 F CB -0.253 39.056 39.000 0.516 0.000 0.995 294 F HN 0.804 nan 8.300 nan 0.000 0.480 295 Q N 0.044 119.963 119.800 0.198 0.000 2.124 295 Q HA -0.228 4.112 4.340 0.000 0.000 0.202 295 Q C 1.778 177.756 176.000 -0.036 0.000 0.977 295 Q CA 1.956 57.754 55.803 -0.007 0.000 0.850 295 Q CB -0.276 28.490 28.738 0.047 0.000 0.901 295 Q HN 0.394 nan 8.270 nan 0.000 0.429 296 D N -0.520 119.904 120.400 0.040 0.000 2.144 296 D HA -0.165 4.475 4.640 0.000 0.000 0.199 296 D C 1.290 177.654 176.300 0.106 0.000 0.984 296 D CA 0.983 55.007 54.000 0.040 0.000 0.834 296 D CB -0.308 40.502 40.800 0.015 0.000 0.955 296 D HN 0.452 nan 8.370 nan 0.000 0.465 297 W N 1.058 122.325 121.300 -0.054 0.000 2.488 297 W HA 0.009 4.669 4.660 -0.000 0.000 0.304 297 W C 1.834 178.257 176.519 -0.160 0.000 1.175 297 W CA 0.540 57.863 57.345 -0.037 0.000 1.365 297 W CB -0.320 29.185 29.460 0.076 0.000 1.131 297 W HN -0.214 nan 8.180 nan 0.000 0.520 298 I N 0.664 120.920 120.570 -0.522 0.000 2.716 298 I HA 0.180 4.350 4.170 0.000 0.000 0.259 298 I C 1.567 177.403 176.117 -0.468 0.000 1.172 298 I CA 1.735 62.563 61.300 -0.787 0.000 1.478 298 I CB -1.626 35.689 38.000 -1.142 0.000 1.104 298 I HN 0.191 nan 8.210 nan 0.000 0.439 299 G N 0.349 108.951 108.800 -0.330 0.000 2.500 299 G HA2 -0.126 3.834 3.960 0.000 0.000 0.209 299 G HA3 -0.126 3.834 3.960 0.000 0.000 0.209 299 G C 0.579 175.354 174.900 -0.208 0.000 1.283 299 G CA -0.323 44.646 45.100 -0.218 0.000 0.960 299 G HN 0.332 nan 8.290 nan 0.000 0.528 300 G N -0.412 108.298 108.800 -0.150 0.000 3.042 300 G HA2 0.415 4.375 3.960 0.000 0.000 0.212 300 G HA3 0.415 4.375 3.960 0.000 0.000 0.212 300 G C 0.395 175.222 174.900 -0.122 0.000 1.166 300 G CA 1.006 46.035 45.100 -0.119 0.000 0.767 300 G HN 0.757 nan 8.290 nan 0.000 0.546 301 N N -1.005 117.608 118.700 -0.146 0.000 2.258 301 N HA 0.441 5.181 4.740 0.000 0.000 0.299 301 N C -1.193 174.241 175.510 -0.128 0.000 1.047 301 N CA -0.725 52.266 53.050 -0.098 0.000 0.814 301 N CB 1.418 39.868 38.487 -0.061 0.000 1.413 301 N HN 0.012 nan 8.380 nan 0.000 0.478 302 Y N 0.971 121.269 120.300 -0.003 0.000 2.702 302 Y HA 0.134 4.684 4.550 0.001 0.000 0.336 302 Y C 0.196 176.044 175.900 -0.087 0.000 1.235 302 Y CA 0.272 58.381 58.100 0.016 0.000 1.492 302 Y CB 0.511 38.971 38.460 -0.000 0.000 1.308 302 Y HN 0.123 nan 8.280 nan 0.000 0.589 303 V N 4.600 124.543 119.914 0.049 0.000 2.407 303 V HA 0.205 4.326 4.120 0.000 0.000 0.291 303 V C 0.086 176.115 176.094 -0.108 0.000 1.018 303 V CA -1.001 61.242 62.300 -0.095 0.000 0.842 303 V CB 1.567 33.268 31.823 -0.202 0.000 0.996 303 V HN 0.806 nan 8.190 nan 0.000 0.426 304 N N 3.574 122.132 118.700 -0.236 0.000 2.405 304 N HA 0.216 4.956 4.740 0.000 0.000 0.175 304 N C 0.237 175.561 175.510 -0.310 0.000 1.051 304 N CA 0.732 53.530 53.050 -0.420 0.000 0.899 304 N CB 0.863 38.834 38.487 -0.860 0.000 1.000 304 N HN 0.812 nan 8.380 nan 0.000 0.451 305 I N -2.923 117.462 120.570 -0.307 0.000 3.095 305 I HA 0.599 4.769 4.170 0.000 0.000 0.310 305 I C -0.877 175.006 176.117 -0.389 0.000 1.196 305 I CA -1.153 59.920 61.300 -0.379 0.000 0.985 305 I CB 2.710 40.292 38.000 -0.697 0.000 1.250 305 I HN -0.309 nan 8.210 nan 0.000 0.446 306 R N 2.256 122.453 120.500 -0.505 0.000 2.668 306 R HA 0.607 4.947 4.340 0.000 0.000 0.272 306 R C -1.469 174.603 176.300 -0.381 0.000 1.019 306 R CA -0.709 55.088 56.100 -0.505 0.000 0.894 306 R CB 2.411 32.296 30.300 -0.692 0.000 1.228 306 R HN 0.820 nan 8.270 nan 0.000 0.460 307 R N 0.810 121.234 120.500 -0.126 0.000 2.643 307 R HA 0.368 4.708 4.340 0.000 0.000 0.272 307 R C -0.001 176.391 176.300 0.153 0.000 0.995 307 R CA -0.709 55.419 56.100 0.046 0.000 1.032 307 R CB 1.550 31.871 30.300 0.036 0.000 1.126 307 R HN 0.771 nan 8.270 nan 0.000 0.505 308 T N 0.000 114.676 114.554 0.203 0.000 3.816 308 T HA 0.000 4.350 4.350 0.000 0.000 0.228 308 T CA 0.000 62.212 62.100 0.186 0.000 1.349 308 T CB 0.000 68.949 68.868 0.134 0.000 0.612 308 T HN 0.000 nan 8.240 nan 0.000 0.658