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 1rxg_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDTTVPTFSL AELQQGLHQD EFRRCLRDKG LFYLTDCGLT DTELKSAKDL DATA SEQUENCE VIDFFEHGSE AEKRAVTSPV PTMRRGFTGL ESXXXXXXXX TGSYSDYSMC DATA SEQUENCE YSMGTADNLF PSGDFERIWT QYFDRQYTAS RAVAREVLRA TGTEPDGGVE DATA SEQUENCE AFLDCEPLLR FRYFPXXXXX XXXXXXXLRM APHYDLSMVT LIQQTXXXXX DATA SEQUENCE FVSLQAEVGG AFTDLPYRPD AVLVFCGAIA TLVTGGQVKA PRHHVAAXXX DATA SEQUENCE XXXXXXSRTS SVFFLRPNAD FTFSVPLARE CGFDVSLDGE TATFQDWIGG DATA SEQUENCE NYVNIRRTS 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 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 D N 2.213 122.624 120.400 0.019 0.000 2.350 2 D HA 0.252 4.892 4.640 0.000 0.000 0.249 2 D C 0.745 177.060 176.300 0.024 0.000 1.119 2 D CA 0.304 54.314 54.000 0.017 0.000 0.886 2 D CB 1.421 42.228 40.800 0.012 0.000 1.195 2 D HN 0.621 nan 8.370 nan 0.000 0.437 3 T N -0.045 114.524 114.554 0.025 0.000 3.244 3 T HA 0.137 4.487 4.350 0.000 0.000 0.254 3 T C 0.484 175.208 174.700 0.039 0.000 1.024 3 T CA -0.553 61.568 62.100 0.035 0.000 0.920 3 T CB -0.677 68.211 68.868 0.034 0.000 1.042 3 T HN 0.268 nan 8.240 nan 0.000 0.572 4 T N 2.591 117.163 114.554 0.030 0.000 2.901 4 T HA 0.302 4.653 4.350 0.000 0.000 0.301 4 T C 0.303 175.032 174.700 0.049 0.000 1.012 4 T CA -0.397 61.720 62.100 0.028 0.000 1.135 4 T CB 1.044 69.914 68.868 0.004 0.000 0.936 4 T HN 0.165 nan 8.240 nan 0.000 0.539 5 V N 7.683 127.640 119.914 0.070 0.000 2.405 5 V HA 0.199 4.319 4.120 0.000 0.000 0.264 5 V C -1.448 174.712 176.094 0.110 0.000 1.048 5 V CA -1.332 61.034 62.300 0.110 0.000 0.966 5 V CB 0.073 31.980 31.823 0.140 0.000 1.015 5 V HN 0.771 nan 8.190 nan 0.000 0.477 6 P HA 0.401 nan 4.420 nan 0.000 0.278 6 P C -0.466 176.807 177.300 -0.044 0.000 1.266 6 P CA -0.386 62.664 63.100 -0.084 0.000 0.807 6 P CB 0.806 32.373 31.700 -0.223 0.000 1.094 7 T N 0.698 115.077 114.554 -0.292 0.000 2.824 7 T HA 0.608 4.958 4.350 0.000 0.000 0.282 7 T C -0.771 173.616 174.700 -0.521 0.000 0.993 7 T CA 0.013 62.001 62.100 -0.187 0.000 0.967 7 T CB 0.240 69.039 68.868 -0.115 0.000 0.960 7 T HN 0.122 nan 8.240 nan 0.000 0.441 8 F N 0.956 120.952 119.950 0.078 0.000 2.551 8 F HA 0.568 5.095 4.527 0.001 0.000 0.316 8 F C 0.724 176.515 175.800 -0.014 0.000 1.089 8 F CA -1.026 56.950 58.000 -0.040 0.000 0.915 8 F CB 1.919 40.824 39.000 -0.160 0.000 1.186 8 F HN 0.419 nan 8.300 nan 0.000 0.456 9 S N 2.695 118.483 115.700 0.148 0.000 2.474 9 S HA 0.163 4.634 4.470 0.000 0.000 0.276 9 S C 1.039 175.668 174.600 0.048 0.000 1.227 9 S CA -0.610 57.642 58.200 0.087 0.000 1.050 9 S CB 0.329 63.570 63.200 0.068 0.000 0.939 9 S HN 0.696 nan 8.310 nan 0.000 0.490 10 L N 6.875 128.115 121.223 0.028 0.000 2.042 10 L HA 0.027 4.367 4.340 0.000 0.000 0.210 10 L C 2.419 179.263 176.870 -0.044 0.000 1.076 10 L CA 2.596 57.420 54.840 -0.025 0.000 0.749 10 L CB -1.246 40.810 42.059 -0.005 0.000 0.893 10 L HN 0.836 nan 8.230 nan 0.000 0.432 11 A N -0.799 122.010 122.820 -0.018 0.000 1.908 11 A HA -0.241 4.079 4.320 0.000 0.000 0.218 11 A C 2.164 179.732 177.584 -0.028 0.000 1.181 11 A CA 1.911 53.934 52.037 -0.023 0.000 0.627 11 A CB -0.645 18.348 19.000 -0.011 0.000 0.818 11 A HN 0.627 nan 8.150 nan 0.000 0.445 12 E N -0.183 120.016 120.200 -0.001 0.000 2.077 12 E HA -0.132 4.218 4.350 0.000 0.000 0.193 12 E C 1.986 178.554 176.600 -0.053 0.000 0.989 12 E CA 1.127 57.531 56.400 0.007 0.000 0.800 12 E CB -0.305 29.481 29.700 0.143 0.000 0.746 12 E HN 0.623 nan 8.360 nan 0.000 0.452 13 L N 0.813 121.981 121.223 -0.092 0.000 2.046 13 L HA -0.241 4.099 4.340 0.000 0.000 0.208 13 L C 2.458 179.225 176.870 -0.172 0.000 1.077 13 L CA 1.314 56.017 54.840 -0.229 0.000 0.747 13 L CB -0.384 41.391 42.059 -0.474 0.000 0.896 13 L HN 0.146 nan 8.230 nan 0.000 0.432 14 Q N -0.482 119.243 119.800 -0.124 0.000 2.364 14 Q HA -0.211 4.129 4.340 0.000 0.000 0.207 14 Q C 1.863 177.821 176.000 -0.072 0.000 0.970 14 Q CA 0.964 56.715 55.803 -0.086 0.000 0.888 14 Q CB 0.008 28.708 28.738 -0.064 0.000 0.951 14 Q HN 0.560 nan 8.270 nan 0.000 0.469 15 Q N -1.079 118.675 119.800 -0.077 0.000 2.403 15 Q HA 0.099 4.440 4.340 0.000 0.000 0.203 15 Q C 0.655 176.605 176.000 -0.084 0.000 0.932 15 Q CA 0.423 56.183 55.803 -0.071 0.000 0.945 15 Q CB 0.829 29.527 28.738 -0.067 0.000 1.045 15 Q HN 0.486 nan 8.270 nan 0.000 0.511 16 G N 0.509 109.250 108.800 -0.098 0.000 2.132 16 G HA2 -0.238 3.723 3.960 0.000 0.000 0.234 16 G HA3 -0.238 3.723 3.960 0.000 0.000 0.234 16 G C -0.137 174.683 174.900 -0.133 0.000 0.989 16 G CA -0.257 44.785 45.100 -0.096 0.000 0.676 16 G HN 0.203 nan 8.290 nan 0.000 0.522 17 L N -0.578 120.524 121.223 -0.201 0.000 2.399 17 L HA 0.608 4.948 4.340 0.000 0.000 0.265 17 L C 1.400 178.086 176.870 -0.307 0.000 1.089 17 L CA -0.981 53.635 54.840 -0.374 0.000 0.802 17 L CB 0.624 42.292 42.059 -0.650 0.000 1.180 17 L HN 0.366 nan 8.230 nan 0.000 0.454 18 H N 0.192 119.265 119.070 0.005 0.000 2.899 18 H HA -0.164 4.392 4.556 0.000 0.000 0.282 18 H C 1.072 176.415 175.328 0.024 0.000 1.198 18 H CA 0.426 56.504 56.048 0.049 0.000 1.140 18 H CB -1.120 28.719 29.762 0.129 0.000 1.317 18 H HN 0.665 nan 8.280 nan 0.000 0.375 19 Q N 0.488 120.326 119.800 0.063 0.000 2.119 19 Q HA -0.084 4.256 4.340 0.000 0.000 0.201 19 Q C 1.603 177.650 176.000 0.079 0.000 0.972 19 Q CA 1.332 57.170 55.803 0.058 0.000 0.847 19 Q CB 0.126 28.875 28.738 0.019 0.000 0.903 19 Q HN 0.567 nan 8.270 nan 0.000 0.433 20 D N 0.654 121.100 120.400 0.077 0.000 2.123 20 D HA -0.111 4.529 4.640 0.000 0.000 0.200 20 D C 1.808 178.161 176.300 0.089 0.000 0.976 20 D CA 0.833 54.871 54.000 0.065 0.000 0.831 20 D CB 0.081 40.915 40.800 0.057 0.000 0.974 20 D HN 0.265 nan 8.370 nan 0.000 0.469 21 E N 0.127 120.420 120.200 0.155 0.000 2.077 21 E HA -0.140 4.210 4.350 0.000 0.000 0.193 21 E C 1.766 178.501 176.600 0.225 0.000 0.989 21 E CA 0.491 57.026 56.400 0.225 0.000 0.800 21 E CB -0.302 29.599 29.700 0.335 0.000 0.746 21 E HN 0.190 nan 8.360 nan 0.000 0.452 22 F N 1.412 121.272 119.950 -0.149 0.000 2.102 22 F HA -0.111 4.416 4.527 0.000 0.000 0.298 22 F C 2.097 177.742 175.800 -0.259 0.000 1.105 22 F CA 1.510 59.187 58.000 -0.539 0.000 1.239 22 F CB -0.108 38.449 39.000 -0.739 0.000 0.991 22 F HN -0.163 nan 8.300 nan 0.000 0.474 23 R N -0.158 120.241 120.500 -0.168 0.000 2.091 23 R HA -0.160 4.180 4.340 0.000 0.000 0.238 23 R C 2.404 178.620 176.300 -0.139 0.000 1.136 23 R CA 1.702 57.687 56.100 -0.191 0.000 0.959 23 R CB -0.304 29.952 30.300 -0.074 0.000 0.856 23 R HN 0.305 nan 8.270 nan 0.000 0.437 24 R N -0.261 120.208 120.500 -0.052 0.000 2.075 24 R HA -0.134 4.206 4.340 0.000 0.000 0.232 24 R C 2.603 178.899 176.300 -0.007 0.000 1.126 24 R CA 1.384 57.477 56.100 -0.011 0.000 0.963 24 R CB -0.710 29.610 30.300 0.032 0.000 0.858 24 R HN 0.316 nan 8.270 nan 0.000 0.435 25 C N 1.222 120.530 119.300 0.013 0.000 2.398 25 C HA -0.111 4.349 4.460 0.000 0.000 0.276 25 C C 2.529 177.509 174.990 -0.017 0.000 1.222 25 C CA 0.909 59.962 59.018 0.059 0.000 1.746 25 C CB -1.035 26.829 27.740 0.207 0.000 2.039 25 C HN 0.440 nan 8.230 nan 0.000 0.470 26 L N 0.471 121.575 121.223 -0.199 0.000 2.012 26 L HA -0.156 4.184 4.340 0.000 0.000 0.210 26 L C 3.053 179.886 176.870 -0.061 0.000 1.073 26 L CA 2.213 56.950 54.840 -0.172 0.000 0.748 26 L CB -0.871 40.971 42.059 -0.362 0.000 0.891 26 L HN 0.432 nan 8.230 nan 0.000 0.431 27 R N -0.069 120.394 120.500 -0.062 0.000 2.073 27 R HA -0.134 4.206 4.340 0.000 0.000 0.229 27 R C 1.514 177.812 176.300 -0.002 0.000 1.120 27 R CA 1.689 57.773 56.100 -0.027 0.000 0.967 27 R CB 0.022 30.303 30.300 -0.032 0.000 0.862 27 R HN 0.317 nan 8.270 nan 0.000 0.436 28 D N -0.449 119.956 120.400 0.010 0.000 2.301 28 D HA 0.014 4.654 4.640 0.000 0.000 0.206 28 D C 1.156 177.482 176.300 0.044 0.000 0.979 28 D CA 0.929 54.943 54.000 0.024 0.000 0.874 28 D CB 0.470 41.287 40.800 0.028 0.000 0.968 28 D HN 0.270 nan 8.370 nan 0.000 0.510 29 K N -1.309 119.130 120.400 0.065 0.000 2.485 29 K HA 0.264 4.584 4.320 0.000 0.000 0.200 29 K C 1.105 177.778 176.600 0.121 0.000 1.344 29 K CA 0.608 56.953 56.287 0.096 0.000 0.948 29 K CB 1.389 33.960 32.500 0.119 0.000 1.454 29 K HN -0.016 nan 8.250 nan 0.000 0.502 30 G N 2.799 111.682 108.800 0.139 0.000 2.160 30 G HA2 -0.234 3.726 3.960 0.000 0.000 0.251 30 G HA3 -0.234 3.726 3.960 0.000 0.000 0.251 30 G C -0.113 174.912 174.900 0.208 0.000 1.008 30 G CA 0.859 46.059 45.100 0.168 0.000 0.724 30 G HN 0.319 nan 8.290 nan 0.000 0.514 31 L N -2.647 118.710 121.223 0.222 0.000 2.518 31 L HA 0.975 5.315 4.340 0.000 0.000 0.257 31 L C -0.661 176.320 176.870 0.185 0.000 0.980 31 L CA -1.592 53.271 54.840 0.038 0.000 0.837 31 L CB 1.953 43.985 42.059 -0.044 0.000 1.410 31 L HN 0.725 nan 8.230 nan 0.000 0.410 32 F N -0.794 119.112 119.950 -0.073 0.000 2.744 32 F HA 0.613 5.140 4.527 0.000 0.000 0.311 32 F C -1.863 173.868 175.800 -0.115 0.000 1.144 32 F CA -1.178 56.831 58.000 0.015 0.000 0.938 32 F CB 0.609 39.802 39.000 0.321 0.000 1.292 32 F HN 0.458 nan 8.300 nan 0.000 0.444 33 Y N 1.631 122.014 120.300 0.139 0.000 2.301 33 Y HA 0.640 5.190 4.550 0.000 0.000 0.325 33 Y C -0.371 175.665 175.900 0.227 0.000 1.203 33 Y CA -0.613 57.515 58.100 0.047 0.000 1.255 33 Y CB 1.559 40.004 38.460 -0.025 0.000 1.232 33 Y HN 0.678 nan 8.280 nan 0.000 0.501 34 L N 3.549 124.949 121.223 0.296 0.000 2.372 34 L HA 0.518 4.858 4.340 0.000 0.000 0.274 34 L C -0.132 176.829 176.870 0.152 0.000 0.988 34 L CA -0.266 54.738 54.840 0.273 0.000 0.833 34 L CB 1.203 43.416 42.059 0.256 0.000 1.236 34 L HN 0.783 nan 8.230 nan 0.000 0.410 35 T N -0.532 114.092 114.554 0.117 0.000 2.923 35 T HA 0.482 4.832 4.350 0.000 0.000 0.281 35 T C -0.264 174.461 174.700 0.042 0.000 0.995 35 T CA -0.437 61.698 62.100 0.058 0.000 0.985 35 T CB 1.082 69.966 68.868 0.027 0.000 1.114 35 T HN 0.595 nan 8.240 nan 0.000 0.548 36 D N -0.656 119.756 120.400 0.020 0.000 2.723 36 D HA -0.149 4.491 4.640 0.000 0.000 0.236 36 D C 0.874 177.176 176.300 0.003 0.000 1.138 36 D CA 0.990 54.995 54.000 0.008 0.000 0.676 36 D CB -1.853 38.953 40.800 0.010 0.000 1.069 36 D HN 0.915 nan 8.370 nan 0.000 0.430 37 C N -2.999 116.301 119.300 0.001 0.000 3.255 37 C HA 0.698 5.158 4.460 0.000 0.000 0.282 37 C C 1.784 176.754 174.990 -0.034 0.000 1.441 37 C CA 0.525 59.534 59.018 -0.015 0.000 1.785 37 C CB 0.057 27.793 27.740 -0.006 0.000 2.583 37 C HN 0.814 nan 8.230 nan 0.000 0.615 38 G N 1.313 110.097 108.800 -0.026 0.000 2.159 38 G HA2 -0.196 3.764 3.960 0.000 0.000 0.256 38 G HA3 -0.196 3.764 3.960 0.000 0.000 0.256 38 G C -0.353 174.531 174.900 -0.028 0.000 0.977 38 G CA 0.497 45.578 45.100 -0.031 0.000 0.652 38 G HN 0.668 nan 8.290 nan 0.000 0.531 39 L N 1.417 122.629 121.223 -0.018 0.000 2.372 39 L HA 0.722 5.062 4.340 0.000 0.000 0.274 39 L C 0.434 177.320 176.870 0.027 0.000 0.988 39 L CA -0.075 54.767 54.840 0.003 0.000 0.833 39 L CB 2.155 44.203 42.059 -0.019 0.000 1.236 39 L HN 0.428 nan 8.230 nan 0.000 0.410 40 T N -3.111 111.467 114.554 0.039 0.000 2.681 40 T HA 0.296 4.646 4.350 0.000 0.000 0.296 40 T C 0.208 174.940 174.700 0.052 0.000 1.157 40 T CA -0.686 61.440 62.100 0.043 0.000 1.025 40 T CB 1.708 70.589 68.868 0.022 0.000 1.441 40 T HN 0.241 nan 8.240 nan 0.000 0.504 41 D N 0.519 120.952 120.400 0.055 0.000 2.264 41 D HA 0.038 4.679 4.640 0.000 0.000 0.208 41 D C 1.977 178.281 176.300 0.007 0.000 0.966 41 D CA 1.128 55.160 54.000 0.053 0.000 0.864 41 D CB -0.427 40.426 40.800 0.087 0.000 0.933 41 D HN 0.639 nan 8.370 nan 0.000 0.499 42 T N 0.647 115.201 114.554 0.001 0.000 2.708 42 T HA -0.151 4.199 4.350 0.000 0.000 0.266 42 T C 1.597 176.268 174.700 -0.050 0.000 1.037 42 T CA 1.215 63.301 62.100 -0.023 0.000 1.146 42 T CB -0.121 68.738 68.868 -0.015 0.000 0.865 42 T HN 0.165 nan 8.240 nan 0.000 0.435 43 E N 0.699 120.881 120.200 -0.030 0.000 2.274 43 E HA 0.075 4.425 4.350 0.000 0.000 0.194 43 E C 1.832 178.342 176.600 -0.151 0.000 0.996 43 E CA 0.157 56.534 56.400 -0.038 0.000 0.840 43 E CB -0.241 29.486 29.700 0.045 0.000 0.772 43 E HN 0.269 nan 8.360 nan 0.000 0.491 44 L N 0.533 121.664 121.223 -0.154 0.000 2.209 44 L HA 0.036 4.376 4.340 0.000 0.000 0.207 44 L C 2.158 178.804 176.870 -0.373 0.000 1.094 44 L CA 1.908 56.539 54.840 -0.348 0.000 0.790 44 L CB -0.640 41.365 42.059 -0.089 0.000 0.932 44 L HN 0.019 nan 8.230 nan 0.000 0.447 45 K N -0.716 119.554 120.400 -0.216 0.000 2.009 45 K HA -0.145 4.175 4.320 0.000 0.000 0.210 45 K C 2.182 178.647 176.600 -0.225 0.000 1.049 45 K CA 2.049 58.236 56.287 -0.167 0.000 0.929 45 K CB -1.618 30.822 32.500 -0.099 0.000 0.714 45 K HN 0.505 nan 8.250 nan 0.000 0.440 46 S N 0.166 115.712 115.700 -0.257 0.000 2.359 46 S HA -0.046 4.424 4.470 0.000 0.000 0.224 46 S C 2.514 176.882 174.600 -0.386 0.000 1.035 46 S CA 1.352 59.389 58.200 -0.270 0.000 1.018 46 S CB -0.493 62.558 63.200 -0.248 0.000 0.876 46 S HN 0.823 nan 8.310 nan 0.000 0.448 47 A N 1.648 124.083 122.820 -0.642 0.000 1.873 47 A HA -0.124 4.196 4.320 0.000 0.000 0.215 47 A C 2.049 179.299 177.584 -0.557 0.000 1.186 47 A CA 1.659 53.113 52.037 -0.972 0.000 0.616 47 A CB -0.556 17.302 19.000 -1.903 0.000 0.823 47 A HN 0.419 nan 8.150 nan 0.000 0.442 48 K N -0.364 119.732 120.400 -0.507 0.000 2.009 48 K HA -0.233 4.087 4.320 0.000 0.000 0.210 48 K C 1.436 177.896 176.600 -0.235 0.000 1.049 48 K CA 1.991 58.082 56.287 -0.326 0.000 0.929 48 K CB -0.403 32.053 32.500 -0.074 0.000 0.714 48 K HN 0.374 nan 8.250 nan 0.000 0.440 49 D N 0.954 121.246 120.400 -0.179 0.000 2.123 49 D HA -0.176 4.464 4.640 0.000 0.000 0.196 49 D C 1.822 178.046 176.300 -0.127 0.000 0.992 49 D CA 0.775 54.704 54.000 -0.118 0.000 0.833 49 D CB -0.185 40.557 40.800 -0.095 0.000 0.954 49 D HN 0.148 nan 8.370 nan 0.000 0.455 50 L N 0.363 121.485 121.223 -0.168 0.000 2.156 50 L HA 0.000 4.341 4.340 0.000 0.000 0.208 50 L C 2.160 178.929 176.870 -0.168 0.000 1.095 50 L CA 1.046 55.803 54.840 -0.138 0.000 0.770 50 L CB -0.574 41.377 42.059 -0.179 0.000 0.914 50 L HN -0.091 nan 8.230 nan 0.000 0.439 51 V N -0.641 119.075 119.914 -0.331 0.000 2.453 51 V HA -0.180 3.940 4.120 0.000 0.000 0.247 51 V C 2.438 178.178 176.094 -0.590 0.000 1.048 51 V CA 1.083 63.078 62.300 -0.510 0.000 1.049 51 V CB -0.126 31.192 31.823 -0.842 0.000 0.672 51 V HN 0.322 nan 8.190 nan 0.000 0.457 52 I N 0.683 121.016 120.570 -0.396 0.000 2.286 52 I HA -0.201 3.969 4.170 0.000 0.000 0.248 52 I C 2.316 178.342 176.117 -0.152 0.000 1.115 52 I CA 2.289 63.437 61.300 -0.255 0.000 1.392 52 I CB -1.338 36.588 38.000 -0.124 0.000 1.065 52 I HN 0.507 nan 8.210 nan 0.000 0.418 53 D N 0.536 120.901 120.400 -0.058 0.000 2.144 53 D HA -0.279 4.361 4.640 0.000 0.000 0.199 53 D C 2.191 178.549 176.300 0.097 0.000 0.984 53 D CA 1.095 55.145 54.000 0.083 0.000 0.834 53 D CB -0.107 40.777 40.800 0.140 0.000 0.955 53 D HN 0.207 nan 8.370 nan 0.000 0.465 54 F N -0.117 119.783 119.950 -0.084 0.000 2.113 54 F HA -0.059 4.468 4.527 0.000 0.000 0.297 54 F C 1.699 177.513 175.800 0.023 0.000 1.103 54 F CA 1.034 59.002 58.000 -0.053 0.000 1.248 54 F CB -0.416 38.535 39.000 -0.082 0.000 0.999 54 F HN -0.077 nan 8.300 nan 0.000 0.475 55 F N 1.282 121.184 119.950 -0.081 0.000 2.095 55 F HA -0.189 4.338 4.527 0.000 0.000 0.298 55 F C 2.505 178.150 175.800 -0.258 0.000 1.104 55 F CA 1.661 59.575 58.000 -0.143 0.000 1.232 55 F CB -1.449 37.517 39.000 -0.056 0.000 0.987 55 F HN 0.128 nan 8.300 nan 0.000 0.475 56 E N -1.636 118.472 120.200 -0.153 0.000 2.112 56 E HA -0.131 4.219 4.350 0.000 0.000 0.190 56 E C 1.523 177.860 176.600 -0.439 0.000 0.979 56 E CA 1.160 57.326 56.400 -0.391 0.000 0.814 56 E CB -0.032 29.231 29.700 -0.729 0.000 0.762 56 E HN 0.476 nan 8.360 nan 0.000 0.460 57 H N -1.505 117.521 119.070 -0.073 0.000 3.170 57 H HA 0.220 4.776 4.556 0.000 0.000 0.264 57 H C 0.748 175.997 175.328 -0.131 0.000 1.113 57 H CA 0.279 56.282 56.048 -0.075 0.000 1.194 57 H CB 0.363 30.106 29.762 -0.031 0.000 1.553 57 H HN -0.003 nan 8.280 nan 0.000 0.538 58 G N 1.802 110.487 108.800 -0.191 0.000 2.491 58 G HA2 0.241 4.202 3.960 0.000 0.000 0.242 58 G HA3 0.241 4.202 3.960 0.000 0.000 0.242 58 G C 0.581 175.306 174.900 -0.290 0.000 1.266 58 G CA 0.063 44.965 45.100 -0.331 0.000 0.844 58 G HN 0.304 nan 8.290 nan 0.000 0.571 59 S N 0.778 116.372 115.700 -0.176 0.000 2.686 59 S HA 0.305 4.775 4.470 0.000 0.000 0.270 59 S C 0.994 175.490 174.600 -0.173 0.000 1.194 59 S CA -0.469 57.651 58.200 -0.135 0.000 0.990 59 S CB 1.511 64.672 63.200 -0.065 0.000 1.029 59 S HN 0.496 nan 8.310 nan 0.000 0.560 60 E N 0.779 120.908 120.200 -0.119 0.000 2.106 60 E HA -0.021 4.329 4.350 0.000 0.000 0.192 60 E C 2.289 178.839 176.600 -0.083 0.000 0.984 60 E CA 1.545 57.877 56.400 -0.112 0.000 0.806 60 E CB -1.138 28.523 29.700 -0.066 0.000 0.750 60 E HN 0.754 nan 8.360 nan 0.000 0.458 61 A N 1.077 123.865 122.820 -0.052 0.000 1.902 61 A HA -0.214 4.106 4.320 0.000 0.000 0.217 61 A C 2.068 179.646 177.584 -0.011 0.000 1.181 61 A CA 1.690 53.713 52.037 -0.024 0.000 0.623 61 A CB -0.457 18.534 19.000 -0.015 0.000 0.818 61 A HN 0.238 nan 8.150 nan 0.000 0.443 62 E N -0.276 119.919 120.200 -0.009 0.000 2.077 62 E HA -0.182 4.169 4.350 0.000 0.000 0.193 62 E C 2.096 178.764 176.600 0.114 0.000 0.989 62 E CA 1.418 57.857 56.400 0.064 0.000 0.800 62 E CB -0.122 29.650 29.700 0.120 0.000 0.746 62 E HN 0.587 nan 8.360 nan 0.000 0.452 63 K N 0.510 120.870 120.400 -0.066 0.000 2.025 63 K HA -0.122 4.198 4.320 0.000 0.000 0.207 63 K C 2.264 178.869 176.600 0.009 0.000 1.049 63 K CA 0.906 57.102 56.287 -0.151 0.000 0.933 63 K CB -0.106 32.020 32.500 -0.623 0.000 0.714 63 K HN -0.033 nan 8.250 nan 0.000 0.438 64 R N 0.985 121.487 120.500 0.003 0.000 2.105 64 R HA -0.147 4.193 4.340 0.000 0.000 0.239 64 R C 2.046 178.375 176.300 0.048 0.000 1.135 64 R CA 1.498 57.624 56.100 0.043 0.000 0.967 64 R CB -0.245 30.068 30.300 0.022 0.000 0.861 64 R HN 0.190 nan 8.270 nan 0.000 0.442 65 A N 0.488 123.330 122.820 0.036 0.000 2.070 65 A HA -0.073 4.247 4.320 0.000 0.000 0.220 65 A C 1.669 179.262 177.584 0.015 0.000 1.159 65 A CA 1.437 53.487 52.037 0.021 0.000 0.656 65 A CB -0.056 18.952 19.000 0.013 0.000 0.800 65 A HN 0.336 nan 8.150 nan 0.000 0.453 66 V N -3.672 116.272 119.914 0.049 0.000 2.988 66 V HA 0.330 4.450 4.120 0.000 0.000 0.356 66 V C -0.057 176.103 176.094 0.110 0.000 1.380 66 V CA -0.129 62.193 62.300 0.035 0.000 1.184 66 V CB -0.415 31.398 31.823 -0.017 0.000 1.204 66 V HN 0.116 nan 8.190 nan 0.000 0.530 67 T N 1.693 116.317 114.554 0.117 0.000 2.771 67 T HA 0.481 4.831 4.350 0.000 0.000 0.281 67 T C 0.433 175.163 174.700 0.050 0.000 0.982 67 T CA 0.022 62.201 62.100 0.131 0.000 0.978 67 T CB 1.462 70.443 68.868 0.189 0.000 0.930 67 T HN 0.471 nan 8.240 nan 0.000 0.447 68 S N 4.604 120.314 115.700 0.016 0.000 2.579 68 S HA 0.135 4.605 4.470 0.000 0.000 0.275 68 S C -0.816 173.786 174.600 0.004 0.000 1.345 68 S CA -1.019 57.175 58.200 -0.009 0.000 1.031 68 S CB 0.544 63.724 63.200 -0.033 0.000 0.892 68 S HN 0.610 nan 8.310 nan 0.000 0.529 69 P HA 0.008 nan 4.420 nan 0.000 0.229 69 P C 0.038 177.338 177.300 0.001 0.000 1.160 69 P CA 0.647 63.750 63.100 0.004 0.000 0.777 69 P CB -0.228 31.472 31.700 -0.000 0.000 0.814 70 V N -2.211 117.698 119.914 -0.008 0.000 2.459 70 V HA 0.522 4.642 4.120 0.000 0.000 0.295 70 V C -2.615 173.466 176.094 -0.021 0.000 1.029 70 V CA -2.648 59.644 62.300 -0.014 0.000 0.874 70 V CB 1.485 33.297 31.823 -0.018 0.000 0.985 70 V HN -0.173 nan 8.190 nan 0.000 0.438 71 P HA 0.229 nan 4.420 nan 0.000 0.225 71 P C 0.690 177.956 177.300 -0.057 0.000 1.830 71 P CA -0.081 62.996 63.100 -0.039 0.000 1.051 71 P CB 0.157 31.834 31.700 -0.038 0.000 1.929 72 T N -3.648 110.874 114.554 -0.054 0.000 3.060 72 T HA 0.139 4.489 4.350 0.000 0.000 0.249 72 T C 1.163 175.828 174.700 -0.060 0.000 1.079 72 T CA -0.154 61.914 62.100 -0.053 0.000 1.013 72 T CB -0.543 68.301 68.868 -0.040 0.000 0.975 72 T HN 0.121 nan 8.240 nan 0.000 0.518 73 M N 0.103 119.658 119.600 -0.075 0.000 2.818 73 M HA -0.246 4.234 4.480 0.000 0.000 0.194 73 M C 1.354 177.606 176.300 -0.080 0.000 0.586 73 M CA 0.633 55.883 55.300 -0.082 0.000 0.664 73 M CB -1.151 31.410 32.600 -0.064 0.000 2.418 73 M HN 0.390 nan 8.290 nan 0.000 0.517 74 R N 0.825 121.273 120.500 -0.087 0.000 2.080 74 R HA 0.072 4.412 4.340 0.000 0.000 0.222 74 R C 0.343 176.551 176.300 -0.154 0.000 1.107 74 R CA 1.022 57.064 56.100 -0.098 0.000 0.980 74 R CB 0.551 30.804 30.300 -0.077 0.000 0.879 74 R HN 0.241 nan 8.270 nan 0.000 0.439 75 R N -0.792 119.599 120.500 -0.181 0.000 2.584 75 R HA 0.344 4.684 4.340 0.000 0.000 0.276 75 R C -0.356 175.776 176.300 -0.280 0.000 1.046 75 R CA 0.181 56.122 56.100 -0.264 0.000 0.906 75 R CB 1.736 31.899 30.300 -0.229 0.000 1.215 75 R HN 0.431 nan 8.270 nan 0.000 0.449 76 G N 1.916 110.441 108.800 -0.458 0.000 2.584 76 G HA2 -0.284 3.676 3.960 0.000 0.000 0.229 76 G HA3 -0.284 3.676 3.960 0.000 0.000 0.229 76 G C -0.998 173.858 174.900 -0.072 0.000 1.320 76 G CA -0.207 44.732 45.100 -0.268 0.000 0.891 76 G HN 0.467 nan 8.290 nan 0.000 0.573 77 F N 1.822 121.821 119.950 0.082 0.000 2.396 77 F HA 0.671 5.198 4.527 0.000 0.000 0.343 77 F C 0.510 176.372 175.800 0.104 0.000 1.104 77 F CA 0.539 58.676 58.000 0.228 0.000 1.161 77 F CB 1.653 40.863 39.000 0.350 0.000 1.146 77 F HN 0.602 nan 8.300 nan 0.000 0.522 78 T N 4.391 118.442 114.554 -0.838 0.000 2.971 78 T HA 0.478 4.828 4.350 0.000 0.000 0.304 78 T C -0.217 173.930 174.700 -0.922 0.000 1.038 78 T CA -0.610 61.077 62.100 -0.687 0.000 1.007 78 T CB 1.424 70.102 68.868 -0.316 0.000 1.055 78 T HN 0.911 nan 8.240 nan 0.000 0.451 79 G N 1.905 110.365 108.800 -0.566 0.000 2.349 79 G HA2 0.527 4.487 3.960 0.000 0.000 0.281 79 G HA3 0.527 4.487 3.960 0.000 0.000 0.281 79 G C -0.894 173.934 174.900 -0.120 0.000 1.182 79 G CA -0.245 44.702 45.100 -0.255 0.000 0.899 79 G HN 0.547 nan 8.290 nan 0.000 0.455 80 L N 2.966 124.119 121.223 -0.117 0.000 2.319 80 L HA 0.371 4.711 4.340 0.000 0.000 0.281 80 L C 0.515 177.407 176.870 0.036 0.000 1.005 80 L CA -1.028 53.762 54.840 -0.084 0.000 0.828 80 L CB 1.364 43.350 42.059 -0.122 0.000 1.227 80 L HN 0.700 nan 8.230 nan 0.000 0.415 81 E N 3.038 123.216 120.200 -0.037 0.000 2.408 81 E HA 0.105 4.455 4.350 0.000 0.000 0.259 81 E C -0.215 176.277 176.600 -0.180 0.000 1.110 81 E CA -0.187 56.172 56.400 -0.069 0.000 0.929 81 E CB 0.926 30.486 29.700 -0.234 0.000 0.971 81 E HN 0.544 nan 8.360 nan 0.000 0.438 92 G N 0.415 109.182 108.800 -0.054 0.000 2.334 92 G HA2 0.520 4.480 3.960 0.000 0.000 0.249 92 G HA3 0.520 4.480 3.960 0.000 0.000 0.249 92 G C -1.138 173.701 174.900 -0.102 0.000 1.327 92 G CA 0.048 45.116 45.100 -0.053 0.000 0.979 92 G HN 1.669 nan 8.290 nan 0.000 0.471 93 S N -2.035 113.607 115.700 -0.097 0.000 2.537 93 S HA 0.597 5.067 4.470 0.000 0.000 0.270 93 S C 0.219 174.767 174.600 -0.087 0.000 1.142 93 S CA -0.310 57.803 58.200 -0.146 0.000 0.870 93 S CB 1.049 64.219 63.200 -0.051 0.000 1.112 93 S HN 0.740 nan 8.310 nan 0.000 0.466 94 Y N 1.758 122.067 120.300 0.016 0.000 2.352 94 Y HA -0.017 4.534 4.550 0.000 0.000 0.292 94 Y C 2.580 178.487 175.900 0.013 0.000 1.136 94 Y CA 1.067 59.171 58.100 0.007 0.000 1.227 94 Y CB -0.716 37.734 38.460 -0.017 0.000 0.991 94 Y HN 0.560 nan 8.280 nan 0.000 0.545 95 S N -0.074 115.703 115.700 0.129 0.000 2.537 95 S HA -0.152 4.318 4.470 0.000 0.000 0.240 95 S C 1.237 175.876 174.600 0.064 0.000 0.981 95 S CA 1.091 59.333 58.200 0.070 0.000 0.948 95 S CB -0.246 63.023 63.200 0.116 0.000 0.759 95 S HN 0.474 nan 8.310 nan 0.000 0.531 96 D N 0.106 120.559 120.400 0.087 0.000 2.219 96 D HA -0.048 4.592 4.640 0.000 0.000 0.205 96 D C 1.399 177.761 176.300 0.103 0.000 0.970 96 D CA 0.854 54.904 54.000 0.083 0.000 0.851 96 D CB -0.107 40.741 40.800 0.080 0.000 0.943 96 D HN 0.517 nan 8.370 nan 0.000 0.488 97 Y N 0.862 121.164 120.300 0.002 0.000 2.262 97 Y HA 0.046 4.596 4.550 0.000 0.000 0.295 97 Y C 0.707 176.554 175.900 -0.088 0.000 1.121 97 Y CA 0.978 59.076 58.100 -0.004 0.000 1.144 97 Y CB 0.370 38.842 38.460 0.021 0.000 1.043 97 Y HN -0.072 nan 8.280 nan 0.000 0.528 98 S N -0.575 115.046 115.700 -0.133 0.000 2.588 98 S HA 0.615 5.085 4.470 0.000 0.000 0.269 98 S C -1.148 173.268 174.600 -0.306 0.000 1.157 98 S CA -1.007 56.939 58.200 -0.424 0.000 0.824 98 S CB 1.901 64.629 63.200 -0.787 0.000 1.126 98 S HN 0.111 nan 8.310 nan 0.000 0.464 99 M N 1.249 120.609 119.600 -0.401 0.000 2.457 99 M HA 0.604 5.085 4.480 0.000 0.000 0.300 99 M C -1.315 174.665 176.300 -0.533 0.000 1.141 99 M CA -0.507 54.439 55.300 -0.591 0.000 0.901 99 M CB 2.282 34.349 32.600 -0.889 0.000 1.687 99 M HN 0.919 nan 8.290 nan 0.000 0.449 100 C N 2.482 121.538 119.300 -0.406 0.000 2.707 100 C HA 0.757 5.217 4.460 0.000 0.000 0.313 100 C C -1.675 173.502 174.990 0.312 0.000 1.209 100 C CA -0.422 58.612 59.018 0.027 0.000 1.635 100 C CB 1.752 29.450 27.740 -0.070 0.000 2.206 100 C HN 0.862 nan 8.230 nan 0.000 0.485 101 Y N 2.825 123.375 120.300 0.416 0.000 2.373 101 Y HA 0.658 5.209 4.550 0.000 0.000 0.336 101 Y C -0.305 175.691 175.900 0.160 0.000 0.979 101 Y CA -0.039 58.231 58.100 0.283 0.000 1.080 101 Y CB 1.767 40.355 38.460 0.214 0.000 1.190 101 Y HN 0.740 nan 8.280 nan 0.000 0.446 102 S N 7.125 122.415 115.700 -0.683 0.000 2.536 102 S HA 0.839 5.309 4.470 0.000 0.000 0.298 102 S C -0.846 173.424 174.600 -0.551 0.000 1.083 102 S CA -0.842 57.119 58.200 -0.398 0.000 0.995 102 S CB 1.537 64.599 63.200 -0.230 0.000 1.058 102 S HN 0.778 nan 8.310 nan 0.000 0.488 103 M N 0.478 119.953 119.600 -0.208 0.000 2.721 103 M HA 0.914 5.394 4.480 0.000 0.000 0.271 103 M C -0.553 175.620 176.300 -0.212 0.000 1.259 103 M CA -0.774 54.398 55.300 -0.213 0.000 0.835 103 M CB 1.417 33.999 32.600 -0.031 0.000 1.689 103 M HN 0.724 nan 8.290 nan 0.000 0.470 104 G N -0.152 108.396 108.800 -0.420 0.000 2.947 104 G HA2 0.489 4.449 3.960 0.000 0.000 0.293 104 G HA3 0.489 4.449 3.960 0.000 0.000 0.293 104 G C 0.181 174.619 174.900 -0.771 0.000 1.243 104 G CA 0.121 44.922 45.100 -0.498 0.000 0.802 104 G HN 0.938 nan 8.290 nan 0.000 0.560 105 T N -2.361 111.989 114.554 -0.340 0.000 3.055 105 T HA 0.503 4.853 4.350 0.000 0.000 0.265 105 T C 0.846 175.496 174.700 -0.083 0.000 1.111 105 T CA 1.615 63.633 62.100 -0.136 0.000 1.118 105 T CB -0.073 68.849 68.868 0.090 0.000 0.909 105 T HN 1.706 nan 8.240 nan 0.000 0.501 106 A N 0.178 122.933 122.820 -0.109 0.000 2.581 106 A HA 0.553 4.873 4.320 0.000 0.000 0.290 106 A C -0.982 176.542 177.584 -0.101 0.000 1.119 106 A CA -0.234 51.767 52.037 -0.061 0.000 0.670 106 A CB 0.291 19.283 19.000 -0.012 0.000 1.280 106 A HN 0.090 nan 8.150 nan 0.000 0.425 107 D N 0.265 120.617 120.400 -0.080 0.000 2.746 107 D HA -0.121 4.519 4.640 0.000 0.000 0.236 107 D C -0.320 175.870 176.300 -0.183 0.000 1.129 107 D CA 1.091 55.030 54.000 -0.102 0.000 0.691 107 D CB -1.078 39.673 40.800 -0.082 0.000 1.077 107 D HN 0.531 nan 8.370 nan 0.000 0.432 108 N N 0.206 118.756 118.700 -0.249 0.000 2.493 108 N HA 0.489 5.229 4.740 0.000 0.000 0.275 108 N C 0.422 175.590 175.510 -0.571 0.000 1.186 108 N CA -0.166 52.584 53.050 -0.501 0.000 0.978 108 N CB 1.103 39.147 38.487 -0.739 0.000 1.184 108 N HN 0.164 nan 8.380 nan 0.000 0.487 109 L N 2.096 122.921 121.223 -0.662 0.000 2.342 109 L HA 0.479 4.819 4.340 0.000 0.000 0.276 109 L C -1.105 175.464 176.870 -0.503 0.000 0.997 109 L CA -0.569 54.010 54.840 -0.436 0.000 0.838 109 L CB 0.479 42.396 42.059 -0.236 0.000 1.224 109 L HN 0.276 nan 8.230 nan 0.000 0.416 110 F N 3.277 123.145 119.950 -0.137 0.000 2.482 110 F HA 0.479 5.006 4.527 0.000 0.000 0.331 110 F C -1.432 174.094 175.800 -0.456 0.000 1.115 110 F CA -2.054 55.753 58.000 -0.323 0.000 0.955 110 F CB 1.142 40.072 39.000 -0.117 0.000 1.136 110 F HN 0.289 nan 8.300 nan 0.000 0.452 111 P HA 0.040 nan 4.420 nan 0.000 0.233 111 P C -0.396 176.755 177.300 -0.248 0.000 1.167 111 P CA 0.723 63.505 63.100 -0.530 0.000 0.770 111 P CB 0.336 31.392 31.700 -1.074 0.000 0.837 112 S N -3.772 111.837 115.700 -0.151 0.000 2.636 112 S HA 0.507 4.977 4.470 0.000 0.000 0.266 112 S C 1.111 175.712 174.600 0.002 0.000 1.147 112 S CA -0.260 57.919 58.200 -0.036 0.000 0.815 112 S CB 0.688 63.878 63.200 -0.017 0.000 1.119 112 S HN -0.020 nan 8.310 nan 0.000 0.470 113 G N 0.186 108.984 108.800 -0.003 0.000 2.422 113 G HA2 -0.083 3.877 3.960 0.000 0.000 0.218 113 G HA3 -0.083 3.877 3.960 0.000 0.000 0.218 113 G C 0.702 175.586 174.900 -0.026 0.000 1.140 113 G CA 1.207 46.294 45.100 -0.022 0.000 0.775 113 G HN 0.772 nan 8.290 nan 0.000 0.545 114 D N -0.535 119.867 120.400 0.004 0.000 2.084 114 D HA -0.102 4.538 4.640 0.000 0.000 0.194 114 D C 1.952 178.268 176.300 0.028 0.000 0.990 114 D CA 0.619 54.621 54.000 0.004 0.000 0.826 114 D CB -0.206 40.600 40.800 0.009 0.000 0.971 114 D HN 0.162 nan 8.370 nan 0.000 0.453 115 F N 1.668 121.557 119.950 -0.102 0.000 2.065 115 F HA -0.181 4.346 4.527 0.000 0.000 0.298 115 F C 2.241 177.961 175.800 -0.133 0.000 1.112 115 F CA 1.889 59.837 58.000 -0.087 0.000 1.212 115 F CB -0.509 38.367 39.000 -0.207 0.000 0.975 115 F HN -0.024 nan 8.300 nan 0.000 0.476 116 E N 0.032 120.204 120.200 -0.046 0.000 2.070 116 E HA -0.325 4.026 4.350 0.000 0.000 0.197 116 E C 2.557 178.933 176.600 -0.373 0.000 1.004 116 E CA 1.709 57.691 56.400 -0.697 0.000 0.805 116 E CB -0.373 28.891 29.700 -0.728 0.000 0.744 116 E HN 0.435 nan 8.360 nan 0.000 0.451 117 R N 0.243 120.639 120.500 -0.174 0.000 2.073 117 R HA -0.140 4.200 4.340 0.000 0.000 0.234 117 R C 2.428 178.688 176.300 -0.067 0.000 1.134 117 R CA 1.739 57.780 56.100 -0.099 0.000 0.952 117 R CB -0.300 29.959 30.300 -0.067 0.000 0.850 117 R HN 0.275 nan 8.270 nan 0.000 0.433 118 I N -0.774 119.751 120.570 -0.075 0.000 2.202 118 I HA -0.253 3.917 4.170 0.000 0.000 0.242 118 I C 1.787 177.819 176.117 -0.142 0.000 1.091 118 I CA 1.302 62.519 61.300 -0.138 0.000 1.368 118 I CB -0.247 37.626 38.000 -0.211 0.000 1.058 118 I HN 0.297 nan 8.210 nan 0.000 0.410 119 W N 0.617 121.837 121.300 -0.133 0.000 2.476 119 W HA -0.099 4.561 4.660 0.000 0.000 0.281 119 W C 2.711 179.363 176.519 0.223 0.000 1.230 119 W CA 1.114 58.503 57.345 0.074 0.000 1.287 119 W CB -0.635 28.899 29.460 0.123 0.000 1.108 119 W HN -0.033 nan 8.180 nan 0.000 0.567 120 T N -0.221 114.485 114.554 0.255 0.000 2.746 120 T HA -0.283 4.068 4.350 0.000 0.000 0.267 120 T C 1.631 176.475 174.700 0.240 0.000 1.039 120 T CA 1.778 64.028 62.100 0.251 0.000 1.142 120 T CB -0.290 68.634 68.868 0.093 0.000 0.866 120 T HN 0.059 nan 8.240 nan 0.000 0.444 121 Q N 0.198 120.077 119.800 0.131 0.000 2.079 121 Q HA -0.123 4.217 4.340 0.000 0.000 0.200 121 Q C 1.965 178.033 176.000 0.114 0.000 0.974 121 Q CA 1.514 57.373 55.803 0.093 0.000 0.840 121 Q CB -0.690 28.063 28.738 0.024 0.000 0.898 121 Q HN 0.617 nan 8.270 nan 0.000 0.430 122 Y N 0.010 120.272 120.300 -0.063 0.000 2.145 122 Y HA -0.222 4.328 4.550 0.000 0.000 0.286 122 Y C 1.907 177.825 175.900 0.031 0.000 1.145 122 Y CA 1.803 59.827 58.100 -0.128 0.000 1.148 122 Y CB -0.860 37.350 38.460 -0.416 0.000 0.981 122 Y HN 0.287 nan 8.280 nan 0.000 0.507 123 F N 0.995 120.964 119.950 0.032 0.000 2.091 123 F HA -0.241 4.286 4.527 -0.000 0.000 0.299 123 F C 2.248 178.084 175.800 0.060 0.000 1.103 123 F CA 2.381 60.438 58.000 0.094 0.000 1.228 123 F CB -0.695 38.483 39.000 0.297 0.000 0.984 123 F HN 0.194 nan 8.300 nan 0.000 0.477 124 D N -0.428 120.092 120.400 0.200 0.000 2.117 124 D HA -0.170 4.471 4.640 0.000 0.000 0.197 124 D C 2.281 178.523 176.300 -0.096 0.000 0.987 124 D CA 1.173 55.235 54.000 0.103 0.000 0.829 124 D CB -0.057 40.839 40.800 0.160 0.000 0.961 124 D HN 0.077 nan 8.370 nan 0.000 0.460 125 R N 0.016 120.440 120.500 -0.127 0.000 2.081 125 R HA -0.097 4.243 4.340 0.000 0.000 0.235 125 R C 2.436 178.537 176.300 -0.332 0.000 1.131 125 R CA 1.034 57.026 56.100 -0.181 0.000 0.960 125 R CB -0.559 29.669 30.300 -0.119 0.000 0.856 125 R HN 0.484 nan 8.270 nan 0.000 0.436 126 Q N -0.740 118.739 119.800 -0.535 0.000 2.050 126 Q HA -0.193 4.147 4.340 0.000 0.000 0.202 126 Q C 1.904 177.257 176.000 -1.079 0.000 0.980 126 Q CA 1.445 56.749 55.803 -0.830 0.000 0.840 126 Q CB -0.248 27.887 28.738 -1.006 0.000 0.898 126 Q HN 0.266 nan 8.270 nan 0.000 0.424 127 Y N 1.298 120.899 120.300 -1.164 0.000 2.181 127 Y HA -0.197 4.353 4.550 -0.000 0.000 0.288 127 Y C 2.281 177.931 175.900 -0.416 0.000 1.146 127 Y CA 1.556 59.170 58.100 -0.810 0.000 1.164 127 Y CB -0.616 37.567 38.460 -0.462 0.000 0.982 127 Y HN 0.029 nan 8.280 nan 0.000 0.515 128 T N 0.699 115.073 114.554 -0.299 0.000 2.684 128 T HA -0.197 4.153 4.350 0.000 0.000 0.267 128 T C 2.146 176.719 174.700 -0.212 0.000 1.036 128 T CA 1.748 63.693 62.100 -0.258 0.000 1.148 128 T CB -0.736 68.024 68.868 -0.181 0.000 0.863 128 T HN 0.427 nan 8.240 nan 0.000 0.436 129 A N 1.688 124.371 122.820 -0.229 0.000 1.930 129 A HA -0.091 4.230 4.320 0.000 0.000 0.217 129 A C 2.596 180.100 177.584 -0.133 0.000 1.175 129 A CA 2.125 54.063 52.037 -0.166 0.000 0.627 129 A CB -0.862 18.032 19.000 -0.177 0.000 0.815 129 A HN 0.609 nan 8.150 nan 0.000 0.443 130 S N 0.023 115.603 115.700 -0.200 0.000 2.368 130 S HA -0.181 4.289 4.470 0.000 0.000 0.224 130 S C 2.035 176.642 174.600 0.011 0.000 1.029 130 S CA 1.179 59.337 58.200 -0.070 0.000 0.988 130 S CB -0.504 62.659 63.200 -0.061 0.000 0.838 130 S HN 0.605 nan 8.310 nan 0.000 0.462 131 R N 1.464 121.941 120.500 -0.039 0.000 2.096 131 R HA 0.086 4.426 4.340 0.000 0.000 0.235 131 R C 2.779 179.071 176.300 -0.013 0.000 1.127 131 R CA 1.223 57.303 56.100 -0.033 0.000 0.968 131 R CB -0.810 29.397 30.300 -0.154 0.000 0.861 131 R HN 0.594 nan 8.270 nan 0.000 0.440 132 A N 0.627 123.423 122.820 -0.039 0.000 1.877 132 A HA -0.128 4.192 4.320 0.000 0.000 0.216 132 A C 2.286 179.885 177.584 0.025 0.000 1.186 132 A CA 1.460 53.485 52.037 -0.019 0.000 0.620 132 A CB -0.694 18.281 19.000 -0.042 0.000 0.822 132 A HN 0.202 nan 8.150 nan 0.000 0.443 133 V N -0.333 119.615 119.914 0.057 0.000 2.453 133 V HA -0.079 4.041 4.120 0.000 0.000 0.247 133 V C 2.783 178.990 176.094 0.189 0.000 1.048 133 V CA 1.985 64.369 62.300 0.139 0.000 1.049 133 V CB -0.608 31.343 31.823 0.213 0.000 0.672 133 V HN 0.593 nan 8.190 nan 0.000 0.457 134 A N -0.109 122.806 122.820 0.159 0.000 1.933 134 A HA -0.255 4.065 4.320 0.000 0.000 0.218 134 A C 2.364 180.045 177.584 0.162 0.000 1.175 134 A CA 2.001 54.147 52.037 0.182 0.000 0.628 134 A CB -0.666 18.438 19.000 0.174 0.000 0.814 134 A HN 0.559 nan 8.150 nan 0.000 0.444 135 R N -0.538 120.031 120.500 0.115 0.000 2.105 135 R HA -0.150 4.190 4.340 0.000 0.000 0.239 135 R C 1.812 178.161 176.300 0.083 0.000 1.135 135 R CA 1.596 57.749 56.100 0.088 0.000 0.967 135 R CB -0.116 30.213 30.300 0.049 0.000 0.861 135 R HN 0.457 nan 8.270 nan 0.000 0.442 136 E N -0.071 120.182 120.200 0.088 0.000 2.107 136 E HA -0.107 4.243 4.350 0.000 0.000 0.191 136 E C 2.070 178.815 176.600 0.241 0.000 0.982 136 E CA 0.835 57.290 56.400 0.091 0.000 0.809 136 E CB -0.200 29.475 29.700 -0.041 0.000 0.756 136 E HN 0.175 nan 8.360 nan 0.000 0.459 137 V N 1.640 121.719 119.914 0.276 0.000 2.332 137 V HA -0.249 3.871 4.120 0.000 0.000 0.248 137 V C 2.501 178.654 176.094 0.098 0.000 1.055 137 V CA 1.436 63.852 62.300 0.195 0.000 1.038 137 V CB -0.552 31.376 31.823 0.174 0.000 0.651 137 V HN 0.190 nan 8.190 nan 0.000 0.450 138 L N -0.645 120.633 121.223 0.092 0.000 2.017 138 L HA -0.178 4.162 4.340 0.000 0.000 0.208 138 L C 2.729 179.619 176.870 0.033 0.000 1.073 138 L CA 1.847 56.711 54.840 0.040 0.000 0.745 138 L CB -0.606 41.472 42.059 0.031 0.000 0.894 138 L HN 0.214 nan 8.230 nan 0.000 0.432 139 R N 0.177 120.707 120.500 0.049 0.000 2.081 139 R HA -0.146 4.194 4.340 0.000 0.000 0.235 139 R C 2.279 178.601 176.300 0.037 0.000 1.131 139 R CA 1.385 57.506 56.100 0.035 0.000 0.960 139 R CB -0.225 30.092 30.300 0.029 0.000 0.856 139 R HN 0.351 nan 8.270 nan 0.000 0.436 140 A N -0.279 122.583 122.820 0.071 0.000 2.067 140 A HA -0.090 4.230 4.320 0.000 0.000 0.219 140 A C 1.738 179.329 177.584 0.012 0.000 1.158 140 A CA 1.649 53.727 52.037 0.067 0.000 0.661 140 A CB -0.297 18.801 19.000 0.163 0.000 0.801 140 A HN 0.557 nan 8.150 nan 0.000 0.452 141 T N -4.728 109.826 114.554 0.000 0.000 3.092 141 T HA 0.426 4.776 4.350 0.000 0.000 0.258 141 T C 1.170 175.865 174.700 -0.008 0.000 1.031 141 T CA 0.822 62.913 62.100 -0.015 0.000 0.925 141 T CB 0.038 68.891 68.868 -0.026 0.000 1.036 141 T HN 1.554 nan 8.240 nan 0.000 0.544 142 G N 1.540 110.338 108.800 -0.002 0.000 2.249 142 G HA2 -0.239 3.721 3.960 0.000 0.000 0.273 142 G HA3 -0.239 3.721 3.960 0.000 0.000 0.273 142 G C 0.016 174.911 174.900 -0.008 0.000 1.036 142 G CA 0.284 45.382 45.100 -0.003 0.000 0.824 142 G HN 0.648 nan 8.290 nan 0.000 0.504 143 T N 0.153 114.699 114.554 -0.014 0.000 2.749 143 T HA 0.482 4.832 4.350 0.000 0.000 0.287 143 T C 0.034 174.710 174.700 -0.039 0.000 0.970 143 T CA -0.142 61.939 62.100 -0.030 0.000 0.980 143 T CB 1.675 70.514 68.868 -0.049 0.000 0.924 143 T HN 0.431 nan 8.240 nan 0.000 0.456 144 E N 4.941 125.121 120.200 -0.033 0.000 2.063 144 E HA 0.388 4.738 4.350 0.000 0.000 0.265 144 E C -2.391 174.184 176.600 -0.042 0.000 0.919 144 E CA -1.948 54.434 56.400 -0.029 0.000 0.756 144 E CB 0.447 30.143 29.700 -0.006 0.000 1.120 144 E HN 0.260 nan 8.360 nan 0.000 0.414 145 P HA -0.005 nan 4.420 nan 0.000 0.269 145 P C -0.560 176.765 177.300 0.042 0.000 1.215 145 P CA -0.235 62.821 63.100 -0.074 0.000 0.780 145 P CB 0.505 32.025 31.700 -0.300 0.000 0.898 146 D N 1.466 121.921 120.400 0.092 0.000 2.531 146 D HA 0.024 4.665 4.640 0.000 0.000 0.239 146 D C 1.179 177.554 176.300 0.125 0.000 1.144 146 D CA 1.603 55.651 54.000 0.080 0.000 0.869 146 D CB 0.047 40.871 40.800 0.041 0.000 1.160 146 D HN 0.704 nan 8.370 nan 0.000 0.484 147 G N 2.274 111.130 108.800 0.094 0.000 2.195 147 G HA2 -0.077 3.884 3.960 0.000 0.000 0.246 147 G HA3 -0.077 3.884 3.960 0.000 0.000 0.246 147 G C 0.689 175.655 174.900 0.110 0.000 0.984 147 G CA 0.248 45.414 45.100 0.109 0.000 0.633 147 G HN 1.532 nan 8.290 nan 0.000 0.525 148 G N -2.430 106.428 108.800 0.097 0.000 2.699 148 G HA2 0.164 4.124 3.960 0.000 0.000 0.686 148 G HA3 0.164 4.124 3.960 0.000 0.000 0.686 148 G C 0.704 175.672 174.900 0.113 0.000 1.301 148 G CA 0.073 45.222 45.100 0.083 0.000 0.816 148 G HN 1.267 nan 8.290 nan 0.000 0.595 149 V N 0.816 120.783 119.914 0.088 0.000 2.295 149 V HA -0.133 3.987 4.120 0.000 0.000 0.246 149 V C 2.700 178.895 176.094 0.167 0.000 1.049 149 V CA 2.755 65.129 62.300 0.123 0.000 1.024 149 V CB -0.471 31.398 31.823 0.077 0.000 0.648 149 V HN 0.759 nan 8.190 nan 0.000 0.447 150 E N 0.278 120.545 120.200 0.112 0.000 2.106 150 E HA -0.099 4.251 4.350 0.000 0.000 0.192 150 E C 2.298 178.963 176.600 0.109 0.000 0.984 150 E CA 1.367 57.822 56.400 0.092 0.000 0.806 150 E CB -0.479 29.254 29.700 0.056 0.000 0.750 150 E HN 0.573 nan 8.360 nan 0.000 0.458 151 A N 0.584 123.483 122.820 0.131 0.000 2.015 151 A HA -0.124 4.196 4.320 0.000 0.000 0.219 151 A C 1.972 179.665 177.584 0.182 0.000 1.163 151 A CA 0.730 52.850 52.037 0.139 0.000 0.646 151 A CB -0.652 18.431 19.000 0.139 0.000 0.806 151 A HN 0.260 nan 8.150 nan 0.000 0.448 152 F N 0.411 120.399 119.950 0.063 0.000 2.186 152 F HA -0.029 4.498 4.527 -0.000 0.000 0.299 152 F C 1.633 177.441 175.800 0.013 0.000 1.090 152 F CA 1.452 59.471 58.000 0.032 0.000 1.307 152 F CB -0.076 38.925 39.000 0.002 0.000 1.019 152 F HN 0.125 nan 8.300 nan 0.000 0.489 153 L N -0.386 120.843 121.223 0.009 0.000 2.446 153 L HA 0.010 4.350 4.340 0.000 0.000 0.219 153 L C 0.216 177.083 176.870 -0.006 0.000 1.116 153 L CA 0.357 55.160 54.840 -0.061 0.000 0.844 153 L CB -0.540 41.543 42.059 0.041 0.000 0.970 153 L HN 0.000 nan 8.230 nan 0.000 0.457 154 D N 0.763 121.183 120.400 0.032 0.000 2.470 154 D HA 0.173 4.814 4.640 0.000 0.000 0.226 154 D C 0.158 176.520 176.300 0.104 0.000 1.196 154 D CA -0.351 53.705 54.000 0.094 0.000 0.979 154 D CB 0.235 41.083 40.800 0.080 0.000 1.059 154 D HN 0.280 nan 8.370 nan 0.000 0.515 155 C N 1.673 121.066 119.300 0.155 0.000 4.197 155 C HA 0.640 5.101 4.460 0.000 0.000 0.295 155 C C -0.168 174.837 174.990 0.025 0.000 4.338 155 C CA -0.647 58.391 59.018 0.034 0.000 1.690 155 C CB 1.037 28.706 27.740 -0.119 0.000 5.072 155 C HN 0.363 nan 8.230 nan 0.000 0.532 156 E N 1.974 122.126 120.200 -0.079 0.000 3.786 156 E HA 0.359 4.710 4.350 0.000 0.000 0.215 156 E C -2.583 173.843 176.600 -0.290 0.000 1.188 156 E CA -1.254 55.048 56.400 -0.163 0.000 1.248 156 E CB 0.618 30.230 29.700 -0.147 0.000 1.260 156 E HN 0.564 nan 8.360 nan 0.000 0.426 157 P HA 0.166 nan 4.420 nan 0.000 0.272 157 P C -0.323 176.744 177.300 -0.389 0.000 1.230 157 P CA -0.606 62.242 63.100 -0.419 0.000 0.788 157 P CB 1.263 32.594 31.700 -0.616 0.000 0.949 158 L N 2.570 123.518 121.223 -0.457 0.000 2.438 158 L HA 0.500 4.840 4.340 0.000 0.000 0.270 158 L C -1.482 175.174 176.870 -0.357 0.000 0.972 158 L CA -0.935 53.747 54.840 -0.263 0.000 0.831 158 L CB 1.615 43.625 42.059 -0.081 0.000 1.273 158 L HN 0.161 nan 8.230 nan 0.000 0.405 159 L N 5.437 126.594 121.223 -0.111 0.000 2.296 159 L HA 0.682 5.022 4.340 0.000 0.000 0.286 159 L C -0.903 176.053 176.870 0.144 0.000 1.023 159 L CA -0.000 54.878 54.840 0.063 0.000 0.812 159 L CB 1.046 43.395 42.059 0.485 0.000 1.223 159 L HN 0.656 nan 8.230 nan 0.000 0.421 160 R N 4.977 125.557 120.500 0.132 0.000 2.532 160 R HA 0.392 4.732 4.340 0.000 0.000 0.297 160 R C -1.637 174.868 176.300 0.341 0.000 0.984 160 R CA -0.632 55.584 56.100 0.192 0.000 0.884 160 R CB 2.049 32.394 30.300 0.076 0.000 1.182 160 R HN 0.577 nan 8.270 nan 0.000 0.442 161 F N 2.970 123.128 119.950 0.346 0.000 2.415 161 F HA 0.453 4.980 4.527 0.000 0.000 0.348 161 F C -0.166 175.857 175.800 0.372 0.000 1.119 161 F CA -0.598 57.660 58.000 0.430 0.000 1.069 161 F CB 1.005 40.371 39.000 0.610 0.000 1.124 161 F HN 0.307 nan 8.300 nan 0.000 0.472 162 R N 5.535 125.960 120.500 -0.124 0.000 2.561 162 R HA 0.345 4.685 4.340 0.000 0.000 0.297 162 R C -2.182 174.044 176.300 -0.124 0.000 0.969 162 R CA -0.770 55.284 56.100 -0.078 0.000 0.879 162 R CB 1.259 31.475 30.300 -0.139 0.000 1.178 162 R HN 0.736 nan 8.270 nan 0.000 0.445 163 Y N 4.822 125.043 120.300 -0.132 0.000 2.335 163 Y HA 0.442 4.992 4.550 0.000 0.000 0.338 163 Y C -1.722 174.011 175.900 -0.277 0.000 0.977 163 Y CA -1.146 56.944 58.100 -0.018 0.000 1.114 163 Y CB 0.919 39.570 38.460 0.318 0.000 1.182 163 Y HN 0.525 nan 8.280 nan 0.000 0.463 164 F N 8.734 128.342 119.950 -0.570 0.000 2.303 164 F HA 0.428 4.955 4.527 0.000 0.000 0.368 164 F C -1.902 173.341 175.800 -0.929 0.000 1.105 164 F CA -2.299 55.308 58.000 -0.656 0.000 1.153 164 F CB 0.289 39.030 39.000 -0.433 0.000 1.362 164 F HN 0.458 nan 8.300 nan 0.000 0.511 179 R N 0.878 121.413 120.500 0.058 0.000 2.115 179 R HA 0.149 4.489 4.340 0.000 0.000 0.226 179 R C 0.143 176.553 176.300 0.183 0.000 1.100 179 R CA 1.242 57.392 56.100 0.084 0.000 0.980 179 R CB 0.286 30.380 30.300 -0.343 0.000 0.875 179 R HN 0.508 nan 8.270 nan 0.000 0.445 180 M N -0.250 119.429 119.600 0.131 0.000 2.284 180 M HA 0.347 4.827 4.480 0.000 0.000 0.281 180 M C -1.588 174.789 176.300 0.128 0.000 1.083 180 M CA -0.436 54.949 55.300 0.141 0.000 0.965 180 M CB 1.998 34.709 32.600 0.184 0.000 1.717 180 M HN -0.010 nan 8.290 nan 0.000 0.479 181 A N 5.339 128.207 122.820 0.081 0.000 2.406 181 A HA 0.627 4.947 4.320 0.000 0.000 0.243 181 A C -2.617 175.048 177.584 0.135 0.000 1.082 181 A CA -0.976 51.094 52.037 0.056 0.000 0.786 181 A CB -0.648 18.361 19.000 0.015 0.000 1.029 181 A HN 0.537 nan 8.150 nan 0.000 0.495 182 P HA 0.185 nan 4.420 nan 0.000 0.264 182 P C -0.545 176.786 177.300 0.052 0.000 1.193 182 P CA 0.911 64.038 63.100 0.046 0.000 0.763 182 P CB 0.270 31.985 31.700 0.026 0.000 0.810 183 H N 1.157 120.119 119.070 -0.181 0.000 3.014 183 H HA 0.391 4.947 4.556 0.000 0.000 0.337 183 H C -1.396 173.778 175.328 -0.258 0.000 1.320 183 H CA -0.902 55.025 56.048 -0.202 0.000 1.128 183 H CB 0.452 30.065 29.762 -0.249 0.000 1.862 183 H HN 0.388 nan 8.280 nan 0.000 0.536 184 Y N -0.228 119.947 120.300 -0.209 0.000 2.528 184 Y HA 0.577 5.127 4.550 0.000 0.000 0.335 184 Y C -0.794 175.157 175.900 0.084 0.000 1.093 184 Y CA -1.256 56.755 58.100 -0.148 0.000 1.134 184 Y CB 0.736 39.177 38.460 -0.031 0.000 1.253 184 Y HN 0.382 nan 8.280 nan 0.000 0.478 185 D N 1.829 122.382 120.400 0.255 0.000 2.264 185 D HA 0.302 4.943 4.640 0.000 0.000 0.249 185 D C 0.234 176.649 176.300 0.193 0.000 1.070 185 D CA -0.280 53.843 54.000 0.205 0.000 0.912 185 D CB 1.722 42.711 40.800 0.315 0.000 1.193 185 D HN 0.727 nan 8.370 nan 0.000 0.427 186 L N 0.868 122.141 121.223 0.083 0.000 2.741 186 L HA 0.098 4.438 4.340 0.000 0.000 0.237 186 L C 0.933 177.934 176.870 0.218 0.000 1.178 186 L CA -0.181 54.783 54.840 0.207 0.000 0.973 186 L CB -0.292 41.850 42.059 0.138 0.000 1.255 186 L HN 0.249 nan 8.230 nan 0.000 0.498 187 S N -0.822 114.968 115.700 0.150 0.000 2.634 187 S HA 0.161 4.632 4.470 0.000 0.000 0.261 187 S C 0.918 175.625 174.600 0.179 0.000 1.271 187 S CA -0.554 57.732 58.200 0.142 0.000 0.985 187 S CB 1.400 64.727 63.200 0.212 0.000 0.968 187 S HN 0.176 nan 8.310 nan 0.000 0.568 188 M N 1.336 121.011 119.600 0.124 0.000 2.062 188 M HA 0.133 4.614 4.480 0.000 0.000 0.259 188 M C 0.329 176.743 176.300 0.191 0.000 1.076 188 M CA 1.948 57.337 55.300 0.149 0.000 1.122 188 M CB -0.697 31.954 32.600 0.084 0.000 1.312 188 M HN 0.866 nan 8.290 nan 0.000 0.412 189 V N -3.185 116.846 119.914 0.194 0.000 3.078 189 V HA 0.740 4.860 4.120 0.000 0.000 0.311 189 V C -0.801 175.445 176.094 0.252 0.000 1.138 189 V CA -0.675 61.749 62.300 0.207 0.000 1.007 189 V CB 1.586 33.513 31.823 0.174 0.000 1.045 189 V HN 0.236 nan 8.190 nan 0.000 0.432 190 T N 4.194 118.899 114.554 0.252 0.000 2.824 190 T HA 0.748 5.098 4.350 0.000 0.000 0.282 190 T C -0.937 173.840 174.700 0.129 0.000 0.993 190 T CA -0.220 62.044 62.100 0.274 0.000 0.967 190 T CB 1.261 70.365 68.868 0.393 0.000 0.960 190 T HN 0.601 nan 8.240 nan 0.000 0.441 191 L N 3.875 125.163 121.223 0.107 0.000 2.296 191 L HA 0.616 4.956 4.340 0.000 0.000 0.286 191 L C -0.511 176.364 176.870 0.008 0.000 1.023 191 L CA -0.299 54.541 54.840 -0.000 0.000 0.812 191 L CB 1.228 43.264 42.059 -0.037 0.000 1.223 191 L HN 0.609 nan 8.230 nan 0.000 0.421 192 I N 3.168 123.709 120.570 -0.048 0.000 2.436 192 I HA 0.397 4.567 4.170 0.000 0.000 0.289 192 I C -0.498 175.635 176.117 0.026 0.000 1.010 192 I CA -0.586 60.713 61.300 -0.001 0.000 1.098 192 I CB 1.693 39.683 38.000 -0.017 0.000 1.266 192 I HN 0.518 nan 8.210 nan 0.000 0.434 193 Q N 5.914 125.776 119.800 0.104 0.000 2.312 193 Q HA 0.556 4.896 4.340 0.000 0.000 0.263 193 Q C -1.185 174.910 176.000 0.159 0.000 0.995 193 Q CA -0.783 55.110 55.803 0.149 0.000 0.853 193 Q CB 2.944 31.804 28.738 0.202 0.000 1.300 193 Q HN 0.542 nan 8.270 nan 0.000 0.448 194 Q N 0.472 120.373 119.800 0.167 0.000 2.399 194 Q HA 0.567 4.907 4.340 0.000 0.000 0.276 194 Q C -0.568 175.488 176.000 0.094 0.000 1.098 194 Q CA -0.623 55.260 55.803 0.134 0.000 0.827 194 Q CB 2.489 31.315 28.738 0.147 0.000 1.386 194 Q HN 0.748 nan 8.270 nan 0.000 0.443 202 V N 6.359 125.845 119.914 -0.713 0.000 2.328 202 V HA 0.259 4.379 4.120 0.000 0.000 0.278 202 V C 0.578 176.239 176.094 -0.722 0.000 1.021 202 V CA 0.105 62.116 62.300 -0.482 0.000 0.838 202 V CB 0.878 32.555 31.823 -0.244 0.000 0.999 202 V HN 0.933 nan 8.190 nan 0.000 0.447 203 S N 3.978 119.453 115.700 -0.375 0.000 2.371 203 S HA 0.039 4.509 4.470 0.000 0.000 0.224 203 S C 0.696 175.229 174.600 -0.111 0.000 1.029 203 S CA 0.559 58.661 58.200 -0.163 0.000 0.978 203 S CB -0.061 63.155 63.200 0.026 0.000 0.833 203 S HN 0.527 nan 8.310 nan 0.000 0.466 204 L N 3.099 124.277 121.223 -0.076 0.000 2.319 204 L HA 0.327 4.667 4.340 0.000 0.000 0.280 204 L C -0.533 176.275 176.870 -0.103 0.000 1.099 204 L CA 0.404 55.221 54.840 -0.038 0.000 0.828 204 L CB 0.553 42.637 42.059 0.042 0.000 1.150 204 L HN 0.069 nan 8.230 nan 0.000 0.442 205 Q N 4.338 124.009 119.800 -0.215 0.000 2.372 205 Q HA 0.793 5.133 4.340 0.000 0.000 0.273 205 Q C -1.309 174.536 176.000 -0.258 0.000 1.078 205 Q CA -0.673 54.942 55.803 -0.313 0.000 0.806 205 Q CB 2.208 30.551 28.738 -0.658 0.000 1.332 205 Q HN 0.793 nan 8.270 nan 0.000 0.435 206 A N 1.224 124.015 122.820 -0.049 0.000 2.454 206 A HA 0.507 4.827 4.320 0.000 0.000 0.302 206 A C -0.780 176.893 177.584 0.147 0.000 1.079 206 A CA -0.694 51.387 52.037 0.074 0.000 0.731 206 A CB 1.432 20.566 19.000 0.224 0.000 1.299 206 A HN 0.740 nan 8.150 nan 0.000 0.413 207 E N 1.027 121.338 120.200 0.185 0.000 2.265 207 E HA 0.418 4.768 4.350 0.000 0.000 0.272 207 E C -1.250 175.437 176.600 0.146 0.000 1.067 207 E CA 0.030 56.560 56.400 0.216 0.000 0.900 207 E CB 0.376 30.192 29.700 0.193 0.000 1.017 207 E HN 0.358 nan 8.360 nan 0.000 0.431 208 V N 4.171 124.160 119.914 0.126 0.000 2.569 208 V HA 0.418 4.538 4.120 0.000 0.000 0.301 208 V C 0.745 176.878 176.094 0.064 0.000 1.044 208 V CA -0.237 62.118 62.300 0.091 0.000 0.874 208 V CB 1.479 33.356 31.823 0.090 0.000 1.002 208 V HN 0.958 nan 8.190 nan 0.000 0.424 209 G N 3.231 112.060 108.800 0.049 0.000 2.258 209 G HA2 0.043 4.003 3.960 0.000 0.000 0.274 209 G HA3 0.043 4.003 3.960 0.000 0.000 0.274 209 G C 1.208 176.118 174.900 0.017 0.000 1.021 209 G CA 0.876 45.994 45.100 0.030 0.000 0.798 209 G HN 2.470 nan 8.290 nan 0.000 0.507 210 G N -2.568 106.245 108.800 0.022 0.000 2.162 210 G HA2 0.244 4.204 3.960 0.000 0.000 0.260 210 G HA3 0.244 4.204 3.960 0.000 0.000 0.260 210 G C 0.525 175.401 174.900 -0.041 0.000 0.976 210 G CA 1.226 46.325 45.100 -0.003 0.000 0.655 210 G HN 2.400 nan 8.290 nan 0.000 0.533 211 A N -0.494 122.317 122.820 -0.016 0.000 2.454 211 A HA 0.811 5.131 4.320 0.000 0.000 0.302 211 A C -0.298 177.333 177.584 0.078 0.000 1.079 211 A CA -0.853 51.141 52.037 -0.072 0.000 0.731 211 A CB 0.954 19.929 19.000 -0.041 0.000 1.299 211 A HN 0.652 nan 8.150 nan 0.000 0.413 212 F N 1.306 121.290 119.950 0.056 0.000 2.543 212 F HA 0.401 4.928 4.527 0.000 0.000 0.375 212 F C 0.972 176.788 175.800 0.027 0.000 1.075 212 F CA 0.175 58.209 58.000 0.055 0.000 1.225 212 F CB 0.418 39.477 39.000 0.099 0.000 1.099 212 F HN 0.371 nan 8.300 nan 0.000 0.561 213 T N 3.511 118.188 114.554 0.205 0.000 2.824 213 T HA 0.229 4.579 4.350 0.000 0.000 0.282 213 T C -0.687 174.048 174.700 0.057 0.000 0.993 213 T CA -0.860 61.306 62.100 0.109 0.000 0.967 213 T CB 1.070 69.995 68.868 0.094 0.000 0.960 213 T HN 0.249 nan 8.240 nan 0.000 0.441 214 D N 2.386 122.806 120.400 0.033 0.000 2.488 214 D HA 0.118 4.759 4.640 0.000 0.000 0.238 214 D C -0.121 176.195 176.300 0.028 0.000 1.138 214 D CA 0.358 54.357 54.000 -0.002 0.000 0.873 214 D CB 0.605 41.399 40.800 -0.010 0.000 1.183 214 D HN 0.361 nan 8.370 nan 0.000 0.458 215 L N 4.483 125.716 121.223 0.017 0.000 2.502 215 L HA 0.271 4.611 4.340 0.000 0.000 0.247 215 L C -2.174 174.761 176.870 0.109 0.000 1.180 215 L CA -1.620 53.260 54.840 0.066 0.000 0.956 215 L CB 1.302 43.335 42.059 -0.044 0.000 1.282 215 L HN 0.120 nan 8.230 nan 0.000 0.470 216 P HA 0.050 nan 4.420 nan 0.000 0.274 216 P C -0.757 176.659 177.300 0.194 0.000 1.256 216 P CA -0.312 62.867 63.100 0.131 0.000 0.795 216 P CB 0.487 32.219 31.700 0.055 0.000 1.038 217 Y N 0.014 120.349 120.300 0.057 0.000 2.457 217 Y HA 0.346 4.896 4.550 0.000 0.000 0.341 217 Y C 0.115 176.018 175.900 0.006 0.000 1.240 217 Y CA -0.332 57.809 58.100 0.068 0.000 1.437 217 Y CB 0.497 38.989 38.460 0.054 0.000 1.328 217 Y HN 0.165 nan 8.280 nan 0.000 0.588 218 R N 4.741 125.082 120.500 -0.266 0.000 2.468 218 R HA 0.225 4.565 4.340 0.000 0.000 0.302 218 R C -2.394 173.793 176.300 -0.188 0.000 1.041 218 R CA -1.890 53.963 56.100 -0.411 0.000 0.899 218 R CB 1.518 31.624 30.300 -0.323 0.000 1.167 218 R HN 0.511 nan 8.270 nan 0.000 0.483 219 P HA -0.166 nan 4.420 nan 0.000 0.220 219 P C 0.514 177.823 177.300 0.015 0.000 1.144 219 P CA 1.316 64.446 63.100 0.051 0.000 0.800 219 P CB 0.291 32.030 31.700 0.065 0.000 0.772 220 D N -2.048 118.327 120.400 -0.042 0.000 2.363 220 D HA 0.292 4.932 4.640 0.000 0.000 0.214 220 D C 0.383 176.681 176.300 -0.004 0.000 1.093 220 D CA -0.192 53.792 54.000 -0.025 0.000 0.837 220 D CB 0.408 41.175 40.800 -0.055 0.000 0.948 220 D HN 0.033 nan 8.370 nan 0.000 0.507 221 A N -0.150 122.682 122.820 0.021 0.000 2.606 221 A HA 0.566 4.886 4.320 0.000 0.000 0.293 221 A C -1.519 176.135 177.584 0.117 0.000 1.082 221 A CA -0.770 51.309 52.037 0.071 0.000 0.685 221 A CB 2.196 21.243 19.000 0.078 0.000 1.284 221 A HN 0.055 nan 8.150 nan 0.000 0.408 222 V N 1.317 121.292 119.914 0.102 0.000 2.630 222 V HA 0.675 4.795 4.120 0.000 0.000 0.305 222 V C -0.760 175.319 176.094 -0.026 0.000 1.046 222 V CA -0.738 61.590 62.300 0.046 0.000 0.934 222 V CB 1.415 33.234 31.823 -0.006 0.000 1.003 222 V HN 1.063 nan 8.190 nan 0.000 0.451 223 L N 7.049 128.162 121.223 -0.183 0.000 2.305 223 L HA 0.561 4.901 4.340 0.000 0.000 0.281 223 L C -0.510 176.033 176.870 -0.545 0.000 1.085 223 L CA 0.449 54.955 54.840 -0.557 0.000 0.813 223 L CB 1.388 43.012 42.059 -0.725 0.000 1.157 223 L HN 0.480 nan 8.230 nan 0.000 0.436 224 V N 6.145 125.624 119.914 -0.726 0.000 2.384 224 V HA 0.388 4.508 4.120 0.000 0.000 0.287 224 V C -0.420 175.251 176.094 -0.705 0.000 1.020 224 V CA -0.401 61.487 62.300 -0.686 0.000 0.850 224 V CB 0.972 32.234 31.823 -0.935 0.000 0.987 224 V HN 0.494 nan 8.190 nan 0.000 0.436 225 F N 2.824 122.599 119.950 -0.292 0.000 2.408 225 F HA 0.448 4.975 4.527 0.000 0.000 0.344 225 F C 0.757 176.524 175.800 -0.055 0.000 1.112 225 F CA -0.656 57.230 58.000 -0.190 0.000 1.096 225 F CB 0.942 39.831 39.000 -0.186 0.000 1.129 225 F HN 0.382 nan 8.300 nan 0.000 0.486 226 C N 2.751 122.175 119.300 0.206 0.000 2.601 226 C HA 0.615 5.075 4.460 0.000 0.000 0.409 226 C C 1.067 176.203 174.990 0.243 0.000 1.293 226 C CA -0.579 58.565 59.018 0.211 0.000 2.101 226 C CB -0.231 27.624 27.740 0.192 0.000 2.639 226 C HN 0.985 nan 8.230 nan 0.000 0.592 227 G N 0.999 109.948 108.800 0.249 0.000 2.521 227 G HA2 0.521 4.481 3.960 0.000 0.000 0.323 227 G HA3 0.521 4.481 3.960 0.000 0.000 0.323 227 G C 0.766 175.849 174.900 0.305 0.000 1.211 227 G CA 0.142 45.412 45.100 0.284 0.000 0.979 227 G HN 0.965 nan 8.290 nan 0.000 0.490 228 A N -0.332 122.730 122.820 0.404 0.000 2.019 228 A HA -0.008 4.312 4.320 0.000 0.000 0.219 228 A C 2.132 179.983 177.584 0.445 0.000 1.164 228 A CA 0.988 53.327 52.037 0.503 0.000 0.644 228 A CB -0.304 19.153 19.000 0.762 0.000 0.805 228 A HN 0.463 nan 8.150 nan 0.000 0.449 229 I N -0.353 120.423 120.570 0.343 0.000 2.546 229 I HA -0.169 4.001 4.170 0.000 0.000 0.255 229 I C 2.802 179.025 176.117 0.176 0.000 1.163 229 I CA 1.183 62.621 61.300 0.230 0.000 1.457 229 I CB -1.435 36.685 38.000 0.201 0.000 1.092 229 I HN 0.372 nan 8.210 nan 0.000 0.434 230 A N 0.768 123.706 122.820 0.196 0.000 1.902 230 A HA -0.178 4.142 4.320 0.000 0.000 0.217 230 A C 2.417 180.079 177.584 0.130 0.000 1.181 230 A CA 2.294 54.423 52.037 0.155 0.000 0.623 230 A CB -0.982 18.115 19.000 0.162 0.000 0.818 230 A HN 0.383 nan 8.150 nan 0.000 0.443 231 T N 0.174 114.838 114.554 0.182 0.000 2.684 231 T HA -0.160 4.190 4.350 0.000 0.000 0.267 231 T C 1.850 176.664 174.700 0.191 0.000 1.036 231 T CA 1.600 63.815 62.100 0.192 0.000 1.148 231 T CB -0.414 68.601 68.868 0.244 0.000 0.863 231 T HN 0.302 nan 8.240 nan 0.000 0.436 232 L N 1.030 122.337 121.223 0.141 0.000 1.976 232 L HA 0.036 4.376 4.340 0.000 0.000 0.209 232 L C 2.564 179.400 176.870 -0.057 0.000 1.071 232 L CA 1.460 56.198 54.840 -0.170 0.000 0.746 232 L CB -0.934 40.721 42.059 -0.672 0.000 0.890 232 L HN 0.100 nan 8.230 nan 0.000 0.432 233 V N -0.447 119.482 119.914 0.024 0.000 2.490 233 V HA -0.240 3.880 4.120 0.000 0.000 0.250 233 V C 2.346 178.436 176.094 -0.008 0.000 1.061 233 V CA 2.212 64.534 62.300 0.037 0.000 1.064 233 V CB -0.570 31.157 31.823 -0.161 0.000 0.670 233 V HN 0.849 nan 8.190 nan 0.000 0.461 234 T N -2.843 111.712 114.554 0.001 0.000 3.107 234 T HA 0.282 4.632 4.350 0.000 0.000 0.249 234 T C 1.384 176.092 174.700 0.013 0.000 1.096 234 T CA 0.662 62.762 62.100 -0.000 0.000 1.012 234 T CB 0.170 69.041 68.868 0.004 0.000 0.977 234 T HN 1.302 nan 8.240 nan 0.000 0.527 235 G N 0.764 109.579 108.800 0.025 0.000 2.221 235 G HA2 0.139 4.100 3.960 0.000 0.000 0.265 235 G HA3 0.139 4.100 3.960 0.000 0.000 0.265 235 G C 0.964 175.890 174.900 0.043 0.000 1.041 235 G CA 0.215 45.334 45.100 0.032 0.000 0.807 235 G HN 1.803 nan 8.290 nan 0.000 0.502 236 G N -1.666 107.171 108.800 0.061 0.000 2.141 236 G HA2 -0.244 3.716 3.960 0.000 0.000 0.231 236 G HA3 -0.244 3.716 3.960 0.000 0.000 0.231 236 G C 0.770 175.682 174.900 0.021 0.000 0.984 236 G CA 1.019 46.149 45.100 0.051 0.000 0.660 236 G HN 0.971 nan 8.290 nan 0.000 0.525 237 Q N -0.740 119.068 119.800 0.014 0.000 2.403 237 Q HA 0.343 4.684 4.340 0.000 0.000 0.203 237 Q C 0.407 176.397 176.000 -0.018 0.000 0.932 237 Q CA 0.785 56.583 55.803 -0.008 0.000 0.945 237 Q CB 0.927 29.654 28.738 -0.017 0.000 1.045 237 Q HN 0.454 nan 8.270 nan 0.000 0.511 238 V N 1.135 121.053 119.914 0.006 0.000 2.577 238 V HA 0.224 4.344 4.120 0.000 0.000 0.303 238 V C -0.447 175.667 176.094 0.034 0.000 1.042 238 V CA -1.072 61.236 62.300 0.014 0.000 0.872 238 V CB 1.979 33.822 31.823 0.035 0.000 0.998 238 V HN -0.002 nan 8.190 nan 0.000 0.423 239 K N 3.070 123.487 120.400 0.030 0.000 2.270 239 K HA 0.659 4.979 4.320 0.000 0.000 0.276 239 K C 0.008 176.645 176.600 0.062 0.000 1.023 239 K CA -0.218 56.085 56.287 0.026 0.000 0.955 239 K CB 1.098 33.613 32.500 0.025 0.000 0.975 239 K HN 0.885 nan 8.250 nan 0.000 0.471 240 A N 6.546 129.387 122.820 0.035 0.000 2.412 240 A HA 0.365 4.686 4.320 0.000 0.000 0.334 240 A C -2.382 175.231 177.584 0.048 0.000 1.419 240 A CA -1.567 50.522 52.037 0.087 0.000 0.930 240 A CB 0.202 19.282 19.000 0.133 0.000 1.149 240 A HN 0.573 nan 8.150 nan 0.000 0.515 241 P HA 0.303 nan 4.420 nan 0.000 0.284 241 P C -0.392 176.965 177.300 0.096 0.000 1.253 241 P CA -0.391 62.764 63.100 0.091 0.000 0.800 241 P CB 0.969 32.761 31.700 0.153 0.000 0.961 242 R N 2.235 122.759 120.500 0.041 0.000 2.641 242 R HA 0.301 4.641 4.340 0.000 0.000 0.269 242 R C 0.644 176.910 176.300 -0.056 0.000 1.074 242 R CA 0.058 56.127 56.100 -0.051 0.000 1.133 242 R CB 0.232 30.531 30.300 -0.003 0.000 1.029 242 R HN 0.758 nan 8.270 nan 0.000 0.488 243 H N 0.173 119.032 119.070 -0.352 0.000 3.014 243 H HA 0.369 4.925 4.556 0.000 0.000 0.337 243 H C -1.154 174.001 175.328 -0.288 0.000 1.320 243 H CA -0.971 54.853 56.048 -0.372 0.000 1.128 243 H CB 1.743 31.187 29.762 -0.530 0.000 1.862 243 H HN 0.876 nan 8.280 nan 0.000 0.536 244 H N -1.035 117.985 119.070 -0.083 0.000 2.990 244 H HA 0.590 5.146 4.556 0.000 0.000 0.336 244 H C -1.811 173.527 175.328 0.016 0.000 1.306 244 H CA -0.962 55.056 56.048 -0.051 0.000 1.118 244 H CB 1.857 31.537 29.762 -0.136 0.000 1.856 244 H HN 0.379 nan 8.280 nan 0.000 0.538 245 V N 1.192 121.232 119.914 0.211 0.000 2.407 245 V HA 0.559 4.680 4.120 0.000 0.000 0.291 245 V C 0.503 176.671 176.094 0.124 0.000 1.018 245 V CA -0.447 61.920 62.300 0.113 0.000 0.842 245 V CB 0.658 32.520 31.823 0.064 0.000 0.996 245 V HN 0.998 nan 8.190 nan 0.000 0.426 246 A N 4.005 126.912 122.820 0.144 0.000 2.286 246 A HA 0.943 5.263 4.320 0.000 0.000 0.286 246 A C 0.396 178.082 177.584 0.170 0.000 1.097 246 A CA 0.168 52.314 52.037 0.182 0.000 0.821 246 A CB 1.077 20.235 19.000 0.264 0.000 1.076 246 A HN 1.237 nan 8.150 nan 0.000 0.490 258 R N -0.064 120.458 120.500 0.037 0.000 2.692 258 R HA 0.767 5.107 4.340 0.000 0.000 0.269 258 R C -1.566 174.840 176.300 0.176 0.000 1.030 258 R CA -0.375 55.783 56.100 0.097 0.000 0.882 258 R CB 1.397 31.727 30.300 0.049 0.000 1.250 258 R HN 1.166 nan 8.270 nan 0.000 0.465 259 T N -0.734 113.910 114.554 0.149 0.000 2.907 259 T HA 0.712 5.063 4.350 0.000 0.000 0.292 259 T C -0.675 173.995 174.700 -0.050 0.000 1.043 259 T CA -0.508 61.617 62.100 0.042 0.000 1.003 259 T CB 1.713 70.614 68.868 0.055 0.000 1.084 259 T HN 0.844 nan 8.240 nan 0.000 0.483 260 S N 0.375 115.939 115.700 -0.227 0.000 2.541 260 S HA 0.708 5.178 4.470 0.000 0.000 0.271 260 S C -0.789 173.718 174.600 -0.155 0.000 1.133 260 S CA -0.875 57.269 58.200 -0.094 0.000 0.876 260 S CB 1.702 64.930 63.200 0.046 0.000 1.105 260 S HN 1.065 nan 8.310 nan 0.000 0.470 261 S N 1.406 117.173 115.700 0.111 0.000 2.433 261 S HA 0.651 5.121 4.470 0.000 0.000 0.310 261 S C -1.006 173.706 174.600 0.188 0.000 1.097 261 S CA -0.511 57.880 58.200 0.317 0.000 1.103 261 S CB 0.228 63.774 63.200 0.576 0.000 0.992 261 S HN 0.787 nan 8.310 nan 0.000 0.469 262 V N 6.382 126.367 119.914 0.119 0.000 2.407 262 V HA 0.513 4.633 4.120 0.000 0.000 0.291 262 V C -0.865 175.127 176.094 -0.169 0.000 1.018 262 V CA -0.731 61.527 62.300 -0.070 0.000 0.842 262 V CB 1.018 32.722 31.823 -0.197 0.000 0.996 262 V HN 0.876 nan 8.190 nan 0.000 0.426 263 F N 6.060 125.856 119.950 -0.257 0.000 2.402 263 F HA 0.708 5.235 4.527 0.000 0.000 0.355 263 F C -0.793 174.894 175.800 -0.188 0.000 1.123 263 F CA -0.986 56.889 58.000 -0.209 0.000 1.021 263 F CB 0.951 39.862 39.000 -0.148 0.000 1.160 263 F HN 0.357 nan 8.300 nan 0.000 0.451 264 F N 6.972 126.775 119.950 -0.245 0.000 2.391 264 F HA 0.358 4.885 4.527 0.000 0.000 0.359 264 F C -0.334 175.336 175.800 -0.217 0.000 1.122 264 F CA -1.034 56.887 58.000 -0.131 0.000 1.120 264 F CB 1.085 40.005 39.000 -0.133 0.000 1.142 264 F HN 0.255 nan 8.300 nan 0.000 0.483 265 L N 6.195 127.545 121.223 0.211 0.000 2.295 265 L HA 0.424 4.764 4.340 0.000 0.000 0.288 265 L C -0.309 176.562 176.870 0.002 0.000 1.079 265 L CA 0.024 54.949 54.840 0.142 0.000 0.830 265 L CB -0.224 41.978 42.059 0.239 0.000 1.200 265 L HN 0.514 nan 8.230 nan 0.000 0.438 266 R N 6.430 126.858 120.500 -0.119 0.000 2.562 266 R HA 0.559 4.899 4.340 0.000 0.000 0.298 266 R C -2.477 173.654 176.300 -0.282 0.000 0.961 266 R CA -1.900 54.083 56.100 -0.196 0.000 0.881 266 R CB 1.224 31.361 30.300 -0.271 0.000 1.159 266 R HN 0.431 nan 8.270 nan 0.000 0.450 267 P HA -0.020 nan 4.420 nan 0.000 0.272 267 P C -0.817 176.354 177.300 -0.215 0.000 1.240 267 P CA -0.418 62.402 63.100 -0.467 0.000 0.791 267 P CB 0.557 31.918 31.700 -0.564 0.000 0.978 268 N N 0.071 118.739 118.700 -0.054 0.000 2.453 268 N HA 0.039 4.779 4.740 0.000 0.000 0.253 268 N C 1.571 177.215 175.510 0.224 0.000 1.252 268 N CA 0.037 53.162 53.050 0.124 0.000 0.917 268 N CB 0.252 38.823 38.487 0.139 0.000 1.117 268 N HN 0.428 nan 8.380 nan 0.000 0.442 269 A N 1.183 124.163 122.820 0.267 0.000 1.978 269 A HA -0.207 4.113 4.320 0.000 0.000 0.220 269 A C 1.267 179.035 177.584 0.306 0.000 1.170 269 A CA 1.827 54.055 52.037 0.317 0.000 0.636 269 A CB -0.313 18.797 19.000 0.183 0.000 0.810 269 A HN 0.789 nan 8.150 nan 0.000 0.448 270 D N -1.575 118.972 120.400 0.245 0.000 2.328 270 D HA 0.006 4.646 4.640 0.000 0.000 0.226 270 D C 0.406 176.858 176.300 0.252 0.000 1.066 270 D CA -0.645 53.475 54.000 0.199 0.000 0.861 270 D CB -0.772 40.113 40.800 0.142 0.000 0.912 270 D HN 0.276 nan 8.370 nan 0.000 0.521 271 F N 2.503 122.592 119.950 0.232 0.000 2.593 271 F HA 0.212 4.740 4.527 0.001 0.000 0.393 271 F C -0.320 175.660 175.800 0.300 0.000 1.037 271 F CA -0.027 58.146 58.000 0.288 0.000 1.195 271 F CB 0.322 39.525 39.000 0.339 0.000 1.034 271 F HN -0.264 nan 8.300 nan 0.000 0.552 272 T N 8.628 122.922 114.554 -0.433 0.000 2.829 272 T HA 0.620 4.970 4.350 0.000 0.000 0.280 272 T C -0.850 173.495 174.700 -0.591 0.000 0.999 272 T CA -0.223 61.592 62.100 -0.475 0.000 0.983 272 T CB 0.895 69.634 68.868 -0.214 0.000 0.968 272 T HN 0.485 nan 8.240 nan 0.000 0.446 273 F N -0.528 119.096 119.950 -0.545 0.000 2.650 273 F HA 0.814 5.342 4.527 0.002 0.000 0.320 273 F C -0.031 175.627 175.800 -0.237 0.000 1.091 273 F CA -1.441 56.320 58.000 -0.398 0.000 0.962 273 F CB 1.121 39.849 39.000 -0.454 0.000 1.363 273 F HN 0.418 nan 8.300 nan 0.000 0.482 274 S N 0.882 116.592 115.700 0.018 0.000 2.474 274 S HA 0.327 4.797 4.470 0.000 0.000 0.276 274 S C 0.659 175.297 174.600 0.063 0.000 1.227 274 S CA -0.530 57.656 58.200 -0.024 0.000 1.050 274 S CB 0.880 64.084 63.200 0.007 0.000 0.939 274 S HN 0.613 nan 8.310 nan 0.000 0.490 275 V N 7.663 127.552 119.914 -0.043 0.000 2.307 275 V HA -0.031 4.089 4.120 0.000 0.000 0.245 275 V C -0.735 175.384 176.094 0.042 0.000 1.045 275 V CA 1.439 63.751 62.300 0.019 0.000 1.024 275 V CB -1.518 30.278 31.823 -0.045 0.000 0.651 275 V HN 0.695 nan 8.190 nan 0.000 0.449 276 P HA -0.146 nan 4.420 nan 0.000 0.216 276 P C 1.905 179.228 177.300 0.037 0.000 1.150 276 P CA 1.200 64.316 63.100 0.025 0.000 0.837 276 P CB -0.071 31.635 31.700 0.011 0.000 0.786 277 L N -0.364 120.882 121.223 0.038 0.000 2.093 277 L HA 0.006 4.347 4.340 0.000 0.000 0.208 277 L C 2.267 179.169 176.870 0.053 0.000 1.085 277 L CA 1.706 56.570 54.840 0.041 0.000 0.755 277 L CB -1.534 40.545 42.059 0.034 0.000 0.904 277 L HN -0.122 nan 8.230 nan 0.000 0.435 278 A N -0.296 122.549 122.820 0.042 0.000 1.902 278 A HA -0.230 4.091 4.320 0.000 0.000 0.217 278 A C 2.411 180.087 177.584 0.154 0.000 1.181 278 A CA 1.817 53.856 52.037 0.004 0.000 0.623 278 A CB -0.521 18.363 19.000 -0.194 0.000 0.818 278 A HN 0.486 nan 8.150 nan 0.000 0.443 279 R N -0.276 120.288 120.500 0.106 0.000 2.120 279 R HA -0.115 4.225 4.340 0.000 0.000 0.234 279 R C 1.888 178.237 176.300 0.083 0.000 1.123 279 R CA 1.516 57.678 56.100 0.104 0.000 0.975 279 R CB -0.275 30.068 30.300 0.072 0.000 0.866 279 R HN 0.669 nan 8.270 nan 0.000 0.446 280 E N -0.219 120.022 120.200 0.069 0.000 2.347 280 E HA -0.128 4.222 4.350 0.000 0.000 0.196 280 E C 1.200 177.827 176.600 0.046 0.000 1.008 280 E CA 0.999 57.427 56.400 0.047 0.000 0.852 280 E CB 0.124 29.846 29.700 0.036 0.000 0.783 280 E HN 0.535 nan 8.360 nan 0.000 0.505 281 C N -2.395 116.954 119.300 0.082 0.000 2.994 281 C HA 0.717 5.177 4.460 0.000 0.000 0.284 281 C C 1.404 176.366 174.990 -0.047 0.000 1.404 281 C CA -0.170 58.874 59.018 0.044 0.000 1.775 281 C CB -0.244 27.547 27.740 0.085 0.000 2.458 281 C HN 0.389 nan 8.230 nan 0.000 0.593 282 G N 0.168 108.944 108.800 -0.039 0.000 2.205 282 G HA2 -0.117 3.843 3.960 0.000 0.000 0.180 282 G HA3 -0.117 3.843 3.960 0.000 0.000 0.180 282 G C -0.348 174.447 174.900 -0.174 0.000 1.004 282 G CA -0.405 44.609 45.100 -0.144 0.000 0.670 282 G HN 0.435 nan 8.290 nan 0.000 0.496 283 F N 1.924 121.864 119.950 -0.016 0.000 2.467 283 F HA 0.443 4.970 4.527 0.001 0.000 0.362 283 F C 0.842 176.676 175.800 0.057 0.000 1.090 283 F CA -0.341 57.666 58.000 0.012 0.000 1.202 283 F CB 1.103 40.021 39.000 -0.137 0.000 1.113 283 F HN -0.050 nan 8.300 nan 0.000 0.541 284 D N 3.968 124.522 120.400 0.256 0.000 2.994 284 D HA 0.087 4.727 4.640 0.000 0.000 0.240 284 D C -0.302 176.138 176.300 0.233 0.000 1.195 284 D CA -0.084 54.032 54.000 0.192 0.000 0.957 284 D CB -0.253 40.634 40.800 0.145 0.000 1.105 284 D HN 0.215 nan 8.370 nan 0.000 0.477 285 V N -0.452 119.604 119.914 0.237 0.000 2.811 285 V HA 0.399 4.519 4.120 0.000 0.000 0.302 285 V C 0.598 176.789 176.094 0.162 0.000 1.063 285 V CA -0.560 61.884 62.300 0.241 0.000 1.088 285 V CB 1.421 33.358 31.823 0.190 0.000 0.982 285 V HN 0.296 nan 8.190 nan 0.000 0.485 286 S N 4.400 120.196 115.700 0.160 0.000 2.257 286 S HA 0.620 5.090 4.470 0.000 0.000 0.191 286 S C -0.614 174.039 174.600 0.087 0.000 1.386 286 S CA -0.577 57.684 58.200 0.102 0.000 1.233 286 S CB -0.633 62.617 63.200 0.084 0.000 1.138 286 S HN 0.675 nan 8.310 nan 0.000 0.483 287 L N 1.651 122.920 121.223 0.077 0.000 2.343 287 L HA 0.538 4.878 4.340 0.000 0.000 0.278 287 L C -0.436 176.443 176.870 0.015 0.000 0.996 287 L CA -0.720 54.148 54.840 0.048 0.000 0.831 287 L CB 1.613 43.704 42.059 0.054 0.000 1.232 287 L HN 0.280 nan 8.230 nan 0.000 0.413 288 D N 2.049 122.450 120.400 0.001 0.000 2.341 288 D HA 0.562 5.202 4.640 0.000 0.000 0.245 288 D C 0.477 176.759 176.300 -0.028 0.000 1.106 288 D CA 1.264 55.259 54.000 -0.010 0.000 0.905 288 D CB 1.304 42.099 40.800 -0.009 0.000 1.202 288 D HN 0.770 nan 8.370 nan 0.000 0.426 289 G N 2.550 111.333 108.800 -0.029 0.000 2.756 289 G HA2 -0.170 3.790 3.960 0.000 0.000 0.678 289 G HA3 -0.170 3.790 3.960 0.000 0.000 0.678 289 G C 0.377 175.241 174.900 -0.060 0.000 1.349 289 G CA -0.268 44.805 45.100 -0.045 0.000 0.847 289 G HN 0.472 nan 8.290 nan 0.000 0.548 290 E N -0.617 119.540 120.200 -0.072 0.000 2.364 290 E HA 0.154 4.504 4.350 0.000 0.000 0.196 290 E C 1.670 178.194 176.600 -0.127 0.000 0.990 290 E CA 1.572 57.925 56.400 -0.077 0.000 0.886 290 E CB 0.433 30.097 29.700 -0.059 0.000 0.866 290 E HN 1.079 nan 8.360 nan 0.000 0.493 291 T N -1.693 112.756 114.554 -0.175 0.000 2.916 291 T HA 0.831 5.181 4.350 0.000 0.000 0.292 291 T C -0.453 174.018 174.700 -0.383 0.000 1.055 291 T CA -0.719 61.207 62.100 -0.289 0.000 1.009 291 T CB 2.595 71.322 68.868 -0.236 0.000 1.118 291 T HN 0.022 nan 8.240 nan 0.000 0.497 292 A N 1.271 123.685 122.820 -0.676 0.000 2.609 292 A HA 0.899 5.219 4.320 0.000 0.000 0.291 292 A C 0.091 177.220 177.584 -0.758 0.000 1.096 292 A CA -0.684 50.960 52.037 -0.655 0.000 0.684 292 A CB 1.215 19.841 19.000 -0.624 0.000 1.282 292 A HN 1.441 nan 8.150 nan 0.000 0.412 293 T N -2.062 112.301 114.554 -0.317 0.000 2.936 293 T HA 0.501 4.851 4.350 0.000 0.000 0.282 293 T C 0.863 175.721 174.700 0.263 0.000 1.003 293 T CA -0.048 62.008 62.100 -0.074 0.000 1.005 293 T CB 0.607 69.491 68.868 0.027 0.000 1.097 293 T HN 0.968 nan 8.240 nan 0.000 0.532 294 F N 0.861 121.002 119.950 0.319 0.000 2.091 294 F HA -0.142 4.385 4.527 -0.000 0.000 0.299 294 F C 2.781 178.740 175.800 0.265 0.000 1.103 294 F CA 2.220 60.490 58.000 0.450 0.000 1.228 294 F CB -0.373 38.908 39.000 0.469 0.000 0.984 294 F HN 0.825 nan 8.300 nan 0.000 0.477 295 Q N 0.080 119.958 119.800 0.129 0.000 2.096 295 Q HA -0.248 4.092 4.340 0.000 0.000 0.204 295 Q C 1.854 177.815 176.000 -0.064 0.000 0.982 295 Q CA 2.106 57.878 55.803 -0.052 0.000 0.850 295 Q CB -0.307 28.443 28.738 0.019 0.000 0.901 295 Q HN 0.411 nan 8.270 nan 0.000 0.422 296 D N -0.482 119.929 120.400 0.018 0.000 2.104 296 D HA -0.182 4.458 4.640 0.000 0.000 0.194 296 D C 1.307 177.665 176.300 0.096 0.000 0.994 296 D CA 1.153 55.172 54.000 0.033 0.000 0.830 296 D CB -0.454 40.355 40.800 0.015 0.000 0.959 296 D HN 0.461 nan 8.370 nan 0.000 0.452 297 W N 1.062 122.329 121.300 -0.055 0.000 2.444 297 W HA -0.006 4.654 4.660 -0.000 0.000 0.308 297 W C 1.838 178.262 176.519 -0.158 0.000 1.183 297 W CA 0.684 58.006 57.345 -0.039 0.000 1.340 297 W CB -0.237 29.268 29.460 0.074 0.000 1.138 297 W HN -0.184 nan 8.180 nan 0.000 0.510 298 I N 0.360 120.611 120.570 -0.532 0.000 3.228 298 I HA 0.234 4.404 4.170 0.000 0.000 0.279 298 I C 1.476 177.312 176.117 -0.468 0.000 1.221 298 I CA 1.546 62.391 61.300 -0.758 0.000 1.458 298 I CB -1.482 35.891 38.000 -1.045 0.000 1.105 298 I HN 0.163 nan 8.210 nan 0.000 0.445 299 G N 0.552 109.149 108.800 -0.340 0.000 2.500 299 G HA2 -0.123 3.837 3.960 0.000 0.000 0.209 299 G HA3 -0.123 3.837 3.960 0.000 0.000 0.209 299 G C 0.606 175.375 174.900 -0.218 0.000 1.283 299 G CA -0.344 44.618 45.100 -0.230 0.000 0.960 299 G HN 0.290 nan 8.290 nan 0.000 0.528 300 G N -0.449 108.258 108.800 -0.155 0.000 2.880 300 G HA2 0.368 4.328 3.960 0.000 0.000 0.209 300 G HA3 0.368 4.328 3.960 0.000 0.000 0.209 300 G C 0.481 175.311 174.900 -0.117 0.000 1.157 300 G CA 1.122 46.151 45.100 -0.119 0.000 0.779 300 G HN 0.739 nan 8.290 nan 0.000 0.539 301 N N -1.141 117.475 118.700 -0.141 0.000 2.258 301 N HA 0.438 5.178 4.740 0.000 0.000 0.299 301 N C -1.220 174.216 175.510 -0.124 0.000 1.047 301 N CA -0.733 52.261 53.050 -0.094 0.000 0.814 301 N CB 1.348 39.800 38.487 -0.058 0.000 1.413 301 N HN 0.030 nan 8.380 nan 0.000 0.478 302 Y N 0.785 121.086 120.300 0.001 0.000 2.702 302 Y HA 0.118 4.669 4.550 0.000 0.000 0.336 302 Y C 0.250 176.111 175.900 -0.065 0.000 1.235 302 Y CA 0.256 58.371 58.100 0.025 0.000 1.492 302 Y CB 0.471 38.955 38.460 0.041 0.000 1.308 302 Y HN 0.113 nan 8.280 nan 0.000 0.589 303 V N 4.599 124.546 119.914 0.055 0.000 2.376 303 V HA 0.195 4.315 4.120 0.000 0.000 0.287 303 V C 0.094 176.135 176.094 -0.088 0.000 1.015 303 V CA -1.002 61.254 62.300 -0.074 0.000 0.834 303 V CB 1.449 33.165 31.823 -0.178 0.000 1.001 303 V HN 0.820 nan 8.190 nan 0.000 0.428 304 N N 3.556 122.141 118.700 -0.193 0.000 2.395 304 N HA 0.194 4.934 4.740 0.000 0.000 0.175 304 N C 0.343 175.635 175.510 -0.364 0.000 1.029 304 N CA 0.827 53.631 53.050 -0.411 0.000 0.897 304 N CB 0.906 38.964 38.487 -0.716 0.000 0.991 304 N HN 0.806 nan 8.380 nan 0.000 0.441 305 I N -2.557 117.851 120.570 -0.269 0.000 2.969 305 I HA 0.586 4.756 4.170 0.000 0.000 0.307 305 I C -0.910 175.033 176.117 -0.290 0.000 1.149 305 I CA -1.120 60.038 61.300 -0.237 0.000 1.008 305 I CB 2.775 40.601 38.000 -0.290 0.000 1.232 305 I HN -0.302 nan 8.210 nan 0.000 0.435 306 R N 2.858 123.114 120.500 -0.408 0.000 2.621 306 R HA 0.564 4.904 4.340 0.000 0.000 0.284 306 R C -1.360 174.747 176.300 -0.321 0.000 0.998 306 R CA -0.724 55.103 56.100 -0.455 0.000 0.895 306 R CB 2.168 32.048 30.300 -0.699 0.000 1.195 306 R HN 0.766 nan 8.270 nan 0.000 0.450 307 R N 2.255 122.682 120.500 -0.120 0.000 2.265 307 R HA 0.225 4.565 4.340 0.000 0.000 0.319 307 R C 0.428 176.775 176.300 0.079 0.000 1.006 307 R CA -0.552 55.551 56.100 0.005 0.000 0.880 307 R CB 1.479 31.776 30.300 -0.006 0.000 1.077 307 R HN 0.665 nan 8.270 nan 0.000 0.454 308 T N 0.910 115.559 114.554 0.159 0.000 2.720 308 T HA -0.168 4.182 4.350 0.000 0.000 0.268 308 T C 1.270 176.016 174.700 0.077 0.000 1.037 308 T CA 1.752 63.942 62.100 0.149 0.000 1.144 308 T CB -0.017 68.923 68.868 0.121 0.000 0.864 308 T HN 0.752 nan 8.240 nan 0.000 0.444 309 S N 0.000 115.733 115.700 0.054 0.000 2.498 309 S HA 0.000 4.470 4.470 0.000 0.000 0.327 309 S CA 0.000 58.219 58.200 0.031 0.000 1.107 309 S CB 0.000 63.215 63.200 0.025 0.000 0.593 309 S HN 0.000 nan 8.310 nan 0.000 0.517