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 1dcs_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 XXXXXXXLRM APHYDLSMVT LIQQTPCANG DATA SEQUENCE FVSLQAEVGG AFTDLPYRPD AVLVFCGAIA TLVTGGQVKA PRHHVAAPXX DATA SEQUENCE XXIAGSSRTS SVFFLRPNAD FTFSVPLARE CGFDVSLDGE TATFQDWIGG DATA SEQUENCE NYVNIRRTSK A 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 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 D N 2.231 122.636 120.400 0.008 0.000 2.472 2 D HA 0.177 4.817 4.640 0.000 0.000 0.248 2 D C 0.817 177.127 176.300 0.016 0.000 1.174 2 D CA 1.021 55.027 54.000 0.011 0.000 0.883 2 D CB 1.143 41.949 40.800 0.011 0.000 1.149 2 D HN 0.705 nan 8.370 nan 0.000 0.488 3 T N -0.193 114.370 114.554 0.016 0.000 3.163 3 T HA 0.102 4.453 4.350 0.000 0.000 0.252 3 T C 0.659 175.379 174.700 0.033 0.000 1.056 3 T CA -0.500 61.612 62.100 0.019 0.000 0.947 3 T CB -0.272 68.605 68.868 0.014 0.000 1.016 3 T HN 0.217 nan 8.240 nan 0.000 0.554 4 T N 2.852 117.426 114.554 0.033 0.000 2.870 4 T HA 0.327 4.678 4.350 0.000 0.000 0.300 4 T C 0.288 175.029 174.700 0.069 0.000 0.989 4 T CA -0.416 61.708 62.100 0.041 0.000 1.139 4 T CB 1.080 69.960 68.868 0.019 0.000 0.920 4 T HN 0.133 nan 8.240 nan 0.000 0.537 5 V N 7.820 127.795 119.914 0.102 0.000 2.415 5 V HA 0.175 4.296 4.120 0.000 0.000 0.267 5 V C -1.479 174.717 176.094 0.170 0.000 1.042 5 V CA -1.350 61.044 62.300 0.156 0.000 1.000 5 V CB -0.103 31.837 31.823 0.196 0.000 1.015 5 V HN 0.762 nan 8.190 nan 0.000 0.478 6 P HA 0.372 nan 4.420 nan 0.000 0.276 6 P C -0.393 176.953 177.300 0.076 0.000 1.261 6 P CA -0.348 62.763 63.100 0.018 0.000 0.800 6 P CB 0.674 32.330 31.700 -0.072 0.000 1.066 7 T N 0.654 115.106 114.554 -0.170 0.000 2.824 7 T HA 0.608 4.959 4.350 0.000 0.000 0.282 7 T C -0.757 173.670 174.700 -0.455 0.000 0.993 7 T CA -0.000 62.045 62.100 -0.091 0.000 0.967 7 T CB 0.277 69.100 68.868 -0.075 0.000 0.960 7 T HN 0.117 nan 8.240 nan 0.000 0.441 8 F N 1.008 121.000 119.950 0.070 0.000 2.551 8 F HA 0.546 5.074 4.527 0.001 0.000 0.316 8 F C 0.738 176.524 175.800 -0.023 0.000 1.089 8 F CA -0.968 56.996 58.000 -0.060 0.000 0.915 8 F CB 1.958 40.830 39.000 -0.214 0.000 1.186 8 F HN 0.424 nan 8.300 nan 0.000 0.456 9 S N 2.935 118.705 115.700 0.116 0.000 2.481 9 S HA 0.145 4.615 4.470 0.000 0.000 0.276 9 S C 1.046 175.672 174.600 0.044 0.000 1.247 9 S CA -0.611 57.634 58.200 0.074 0.000 1.053 9 S CB 0.322 63.555 63.200 0.055 0.000 0.925 9 S HN 0.700 nan 8.310 nan 0.000 0.491 10 L N 6.887 128.124 121.223 0.024 0.000 2.042 10 L HA 0.021 4.361 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 2.569 57.393 54.840 -0.028 0.000 0.749 10 L CB -1.177 40.877 42.059 -0.009 0.000 0.893 10 L HN 0.834 nan 8.230 nan 0.000 0.432 11 A N -0.791 122.017 122.820 -0.020 0.000 1.908 11 A HA -0.248 4.072 4.320 0.000 0.000 0.218 11 A C 2.166 179.733 177.584 -0.028 0.000 1.181 11 A CA 1.949 53.971 52.037 -0.025 0.000 0.627 11 A CB -0.643 18.349 19.000 -0.014 0.000 0.818 11 A HN 0.632 nan 8.150 nan 0.000 0.445 12 E N -0.206 119.993 120.200 -0.002 0.000 2.077 12 E HA -0.136 4.214 4.350 0.000 0.000 0.193 12 E C 1.986 178.556 176.600 -0.050 0.000 0.989 12 E CA 1.108 57.511 56.400 0.005 0.000 0.800 12 E CB -0.313 29.470 29.700 0.139 0.000 0.746 12 E HN 0.624 nan 8.360 nan 0.000 0.452 13 L N 0.872 122.051 121.223 -0.074 0.000 2.042 13 L HA -0.259 4.082 4.340 0.000 0.000 0.210 13 L C 2.499 179.278 176.870 -0.151 0.000 1.076 13 L CA 1.366 56.087 54.840 -0.198 0.000 0.749 13 L CB -0.387 41.418 42.059 -0.423 0.000 0.893 13 L HN 0.164 nan 8.230 nan 0.000 0.432 14 Q N -0.485 119.250 119.800 -0.110 0.000 2.291 14 Q HA -0.210 4.130 4.340 0.000 0.000 0.205 14 Q C 1.842 177.802 176.000 -0.066 0.000 0.970 14 Q CA 0.993 56.749 55.803 -0.078 0.000 0.876 14 Q CB 0.009 28.711 28.738 -0.060 0.000 0.935 14 Q HN 0.587 nan 8.270 nan 0.000 0.455 15 Q N -0.970 118.787 119.800 -0.072 0.000 2.403 15 Q HA 0.101 4.441 4.340 0.000 0.000 0.203 15 Q C 0.675 176.625 176.000 -0.082 0.000 0.932 15 Q CA 0.409 56.171 55.803 -0.069 0.000 0.945 15 Q CB 0.743 29.440 28.738 -0.068 0.000 1.045 15 Q HN 0.482 nan 8.270 nan 0.000 0.511 16 G N 0.744 109.488 108.800 -0.093 0.000 2.132 16 G HA2 -0.247 3.713 3.960 0.000 0.000 0.234 16 G HA3 -0.247 3.713 3.960 0.000 0.000 0.234 16 G C -0.084 174.741 174.900 -0.125 0.000 0.989 16 G CA -0.258 44.789 45.100 -0.088 0.000 0.676 16 G HN 0.222 nan 8.290 nan 0.000 0.522 17 L N -0.410 120.693 121.223 -0.202 0.000 2.399 17 L HA 0.562 4.903 4.340 0.000 0.000 0.266 17 L C 1.360 178.042 176.870 -0.313 0.000 1.114 17 L CA -0.907 53.697 54.840 -0.393 0.000 0.804 17 L CB 0.611 42.251 42.059 -0.699 0.000 1.146 17 L HN 0.385 nan 8.230 nan 0.000 0.451 18 H N 0.504 119.596 119.070 0.035 0.000 2.862 18 H HA -0.160 4.397 4.556 0.000 0.000 0.290 18 H C 1.042 176.425 175.328 0.092 0.000 1.211 18 H CA 0.370 56.476 56.048 0.097 0.000 1.140 18 H CB -1.124 28.759 29.762 0.201 0.000 1.341 18 H HN 0.669 nan 8.280 nan 0.000 0.392 19 Q N 0.515 120.378 119.800 0.106 0.000 2.119 19 Q HA -0.075 4.266 4.340 0.000 0.000 0.201 19 Q C 1.612 177.678 176.000 0.110 0.000 0.972 19 Q CA 1.336 57.195 55.803 0.094 0.000 0.847 19 Q CB 0.131 28.894 28.738 0.041 0.000 0.903 19 Q HN 0.556 nan 8.270 nan 0.000 0.433 20 D N 0.636 121.095 120.400 0.098 0.000 2.149 20 D HA -0.111 4.529 4.640 0.000 0.000 0.201 20 D C 1.778 178.143 176.300 0.107 0.000 0.972 20 D CA 0.795 54.842 54.000 0.079 0.000 0.835 20 D CB 0.072 40.910 40.800 0.063 0.000 0.966 20 D HN 0.272 nan 8.370 nan 0.000 0.476 21 E N 0.044 120.352 120.200 0.181 0.000 2.110 21 E HA -0.134 4.216 4.350 0.000 0.000 0.193 21 E C 1.724 178.496 176.600 0.286 0.000 0.988 21 E CA 0.461 57.012 56.400 0.251 0.000 0.804 21 E CB -0.268 29.629 29.700 0.328 0.000 0.745 21 E HN 0.197 nan 8.360 nan 0.000 0.458 22 F N 1.342 121.260 119.950 -0.054 0.000 2.113 22 F HA -0.075 4.452 4.527 0.000 0.000 0.297 22 F C 2.080 177.726 175.800 -0.258 0.000 1.103 22 F CA 1.443 59.150 58.000 -0.488 0.000 1.248 22 F CB -0.088 38.507 39.000 -0.676 0.000 0.999 22 F HN -0.172 nan 8.300 nan 0.000 0.475 23 R N -0.113 120.291 120.500 -0.160 0.000 2.091 23 R HA -0.155 4.185 4.340 0.000 0.000 0.238 23 R C 2.377 178.592 176.300 -0.143 0.000 1.136 23 R CA 1.731 57.713 56.100 -0.196 0.000 0.959 23 R CB -0.295 29.960 30.300 -0.075 0.000 0.856 23 R HN 0.297 nan 8.270 nan 0.000 0.437 24 R N -0.228 120.242 120.500 -0.050 0.000 2.081 24 R HA -0.148 4.192 4.340 0.000 0.000 0.235 24 R C 2.623 178.915 176.300 -0.013 0.000 1.131 24 R CA 1.465 57.557 56.100 -0.013 0.000 0.960 24 R CB -0.749 29.570 30.300 0.032 0.000 0.856 24 R HN 0.329 nan 8.270 nan 0.000 0.436 25 C N 1.165 120.469 119.300 0.008 0.000 2.413 25 C HA -0.071 4.389 4.460 0.000 0.000 0.276 25 C C 2.518 177.489 174.990 -0.033 0.000 1.236 25 C CA 0.759 59.810 59.018 0.056 0.000 1.735 25 C CB -1.015 26.850 27.740 0.208 0.000 2.031 25 C HN 0.445 nan 8.230 nan 0.000 0.474 26 L N 0.673 121.763 121.223 -0.222 0.000 2.042 26 L HA -0.162 4.178 4.340 0.000 0.000 0.210 26 L C 3.071 179.891 176.870 -0.082 0.000 1.076 26 L CA 2.250 56.971 54.840 -0.199 0.000 0.749 26 L CB -0.859 40.961 42.059 -0.398 0.000 0.893 26 L HN 0.458 nan 8.230 nan 0.000 0.432 27 R N -0.091 120.361 120.500 -0.081 0.000 2.073 27 R HA -0.130 4.210 4.340 0.000 0.000 0.229 27 R C 1.449 177.734 176.300 -0.025 0.000 1.120 27 R CA 1.710 57.782 56.100 -0.047 0.000 0.967 27 R CB 0.005 30.277 30.300 -0.046 0.000 0.862 27 R HN 0.312 nan 8.270 nan 0.000 0.436 28 D N -0.403 119.990 120.400 -0.012 0.000 2.327 28 D HA 0.028 4.668 4.640 0.000 0.000 0.205 28 D C 1.118 177.424 176.300 0.010 0.000 0.989 28 D CA 0.867 54.866 54.000 -0.002 0.000 0.873 28 D CB 0.508 41.312 40.800 0.007 0.000 0.955 28 D HN 0.280 nan 8.370 nan 0.000 0.515 29 K N -1.239 119.182 120.400 0.036 0.000 2.485 29 K HA 0.254 4.574 4.320 0.000 0.000 0.200 29 K C 1.081 177.735 176.600 0.089 0.000 1.344 29 K CA 0.599 56.924 56.287 0.064 0.000 0.948 29 K CB 1.463 34.026 32.500 0.106 0.000 1.454 29 K HN -0.020 nan 8.250 nan 0.000 0.502 30 G N 2.814 111.684 108.800 0.117 0.000 2.160 30 G HA2 -0.239 3.721 3.960 0.000 0.000 0.251 30 G HA3 -0.239 3.721 3.960 0.000 0.000 0.251 30 G C -0.116 174.905 174.900 0.202 0.000 1.008 30 G CA 0.927 46.114 45.100 0.145 0.000 0.724 30 G HN 0.326 nan 8.290 nan 0.000 0.514 31 L N -2.818 118.555 121.223 0.251 0.000 2.518 31 L HA 0.976 5.317 4.340 0.000 0.000 0.257 31 L C -0.676 176.357 176.870 0.271 0.000 0.980 31 L CA -1.620 53.296 54.840 0.127 0.000 0.837 31 L CB 1.881 44.029 42.059 0.147 0.000 1.410 31 L HN 0.750 nan 8.230 nan 0.000 0.410 32 F N -1.141 118.826 119.950 0.029 0.000 2.769 32 F HA 0.603 5.130 4.527 0.000 0.000 0.313 32 F C -1.810 173.955 175.800 -0.057 0.000 1.146 32 F CA -1.217 56.846 58.000 0.103 0.000 0.934 32 F CB 0.490 39.725 39.000 0.391 0.000 1.283 32 F HN 0.467 nan 8.300 nan 0.000 0.443 33 Y N 1.631 122.046 120.300 0.191 0.000 2.304 33 Y HA 0.619 5.170 4.550 0.001 0.000 0.327 33 Y C -0.296 175.758 175.900 0.256 0.000 1.209 33 Y CA -0.525 57.624 58.100 0.081 0.000 1.299 33 Y CB 1.437 39.900 38.460 0.004 0.000 1.249 33 Y HN 0.668 nan 8.280 nan 0.000 0.519 34 L N 3.570 124.974 121.223 0.302 0.000 2.372 34 L HA 0.526 4.867 4.340 0.000 0.000 0.274 34 L C -0.142 176.815 176.870 0.145 0.000 0.988 34 L CA -0.285 54.723 54.840 0.279 0.000 0.833 34 L CB 1.275 43.485 42.059 0.251 0.000 1.236 34 L HN 0.781 nan 8.230 nan 0.000 0.410 35 T N -0.521 114.099 114.554 0.110 0.000 2.923 35 T HA 0.485 4.836 4.350 0.000 0.000 0.281 35 T C -0.316 174.402 174.700 0.031 0.000 0.995 35 T CA -0.441 61.685 62.100 0.044 0.000 0.985 35 T CB 1.077 69.953 68.868 0.014 0.000 1.114 35 T HN 0.601 nan 8.240 nan 0.000 0.548 36 D N -0.585 119.820 120.400 0.007 0.000 2.708 36 D HA -0.147 4.493 4.640 0.000 0.000 0.236 36 D C 0.820 177.116 176.300 -0.006 0.000 1.146 36 D CA 0.983 54.982 54.000 -0.002 0.000 0.662 36 D CB -1.881 38.919 40.800 0.001 0.000 1.059 36 D HN 0.923 nan 8.370 nan 0.000 0.428 37 C N -2.928 116.366 119.300 -0.010 0.000 3.240 37 C HA 0.708 5.169 4.460 0.000 0.000 0.271 37 C C 1.745 176.710 174.990 -0.041 0.000 1.534 37 C CA 0.390 59.394 59.018 -0.023 0.000 1.796 37 C CB 0.017 27.748 27.740 -0.015 0.000 2.892 37 C HN 0.806 nan 8.230 nan 0.000 0.566 38 G N 1.471 110.250 108.800 -0.034 0.000 2.159 38 G HA2 -0.216 3.744 3.960 0.000 0.000 0.256 38 G HA3 -0.216 3.744 3.960 0.000 0.000 0.256 38 G C -0.225 174.655 174.900 -0.033 0.000 0.977 38 G CA 0.415 45.492 45.100 -0.038 0.000 0.652 38 G HN 0.672 nan 8.290 nan 0.000 0.531 39 L N 2.606 123.814 121.223 -0.025 0.000 2.371 39 L HA 0.428 4.768 4.340 0.000 0.000 0.262 39 L C 1.130 178.008 176.870 0.013 0.000 1.054 39 L CA -0.163 54.675 54.840 -0.004 0.000 0.924 39 L CB 0.937 42.987 42.059 -0.014 0.000 1.295 39 L HN 0.360 nan 8.230 nan 0.000 0.441 40 T N -3.468 111.093 114.554 0.012 0.000 2.882 40 T HA 0.098 4.449 4.350 0.000 0.000 0.287 40 T C 0.751 175.461 174.700 0.017 0.000 1.014 40 T CA -0.580 61.522 62.100 0.004 0.000 1.049 40 T CB 1.964 70.826 68.868 -0.011 0.000 1.001 40 T HN 0.427 nan 8.240 nan 0.000 0.525 41 D N 0.120 120.530 120.400 0.017 0.000 2.144 41 D HA -0.106 4.534 4.640 0.000 0.000 0.200 41 D C 2.220 178.528 176.300 0.014 0.000 0.978 41 D CA 1.698 55.725 54.000 0.046 0.000 0.833 41 D CB -0.271 40.569 40.800 0.066 0.000 0.961 41 D HN 0.766 nan 8.370 nan 0.000 0.470 42 T N -0.827 113.722 114.554 -0.008 0.000 2.684 42 T HA -0.240 4.110 4.350 0.000 0.000 0.267 42 T C 1.808 176.464 174.700 -0.074 0.000 1.036 42 T CA 1.953 64.035 62.100 -0.030 0.000 1.148 42 T CB -0.429 68.421 68.868 -0.029 0.000 0.863 42 T HN 0.301 nan 8.240 nan 0.000 0.436 43 E N -0.220 119.930 120.200 -0.084 0.000 2.051 43 E HA -0.137 4.214 4.350 0.000 0.000 0.192 43 E C 2.283 178.705 176.600 -0.298 0.000 0.991 43 E CA 1.317 57.626 56.400 -0.152 0.000 0.799 43 E CB -0.428 29.222 29.700 -0.083 0.000 0.748 43 E HN 0.471 nan 8.360 nan 0.000 0.449 44 L N 1.696 122.801 121.223 -0.197 0.000 2.081 44 L HA -0.224 4.117 4.340 0.000 0.000 0.212 44 L C 2.127 178.834 176.870 -0.271 0.000 1.080 44 L CA 2.552 57.222 54.840 -0.284 0.000 0.754 44 L CB -0.460 41.604 42.059 0.008 0.000 0.893 44 L HN 0.170 nan 8.230 nan 0.000 0.433 45 K N -1.679 118.633 120.400 -0.148 0.000 2.305 45 K HA 0.028 4.349 4.320 0.000 0.000 0.199 45 K C 2.060 178.556 176.600 -0.175 0.000 1.047 45 K CA 1.211 57.434 56.287 -0.107 0.000 0.976 45 K CB -0.724 31.760 32.500 -0.026 0.000 0.765 45 K HN 0.246 nan 8.250 nan 0.000 0.474 46 S N 0.457 116.021 115.700 -0.226 0.000 2.368 46 S HA -0.061 4.409 4.470 0.000 0.000 0.224 46 S C 2.135 176.519 174.600 -0.360 0.000 1.029 46 S CA 1.066 59.122 58.200 -0.240 0.000 0.988 46 S CB -0.567 62.503 63.200 -0.216 0.000 0.838 46 S HN 0.489 nan 8.310 nan 0.000 0.462 47 A N 1.958 124.403 122.820 -0.624 0.000 1.877 47 A HA -0.085 4.236 4.320 0.000 0.000 0.216 47 A C 2.208 179.471 177.584 -0.535 0.000 1.186 47 A CA 1.822 53.278 52.037 -0.968 0.000 0.620 47 A CB -0.836 16.986 19.000 -1.962 0.000 0.822 47 A HN 0.648 nan 8.150 nan 0.000 0.443 48 K N -0.455 119.671 120.400 -0.457 0.000 2.009 48 K HA -0.238 4.083 4.320 0.000 0.000 0.210 48 K C 1.433 177.944 176.600 -0.147 0.000 1.049 48 K CA 1.945 58.074 56.287 -0.263 0.000 0.929 48 K CB -0.372 32.143 32.500 0.024 0.000 0.714 48 K HN 0.355 nan 8.250 nan 0.000 0.440 49 D N 0.947 121.281 120.400 -0.109 0.000 2.104 49 D HA -0.176 4.464 4.640 0.000 0.000 0.194 49 D C 1.839 178.102 176.300 -0.061 0.000 0.994 49 D CA 0.803 54.769 54.000 -0.057 0.000 0.830 49 D CB -0.194 40.576 40.800 -0.050 0.000 0.959 49 D HN 0.148 nan 8.370 nan 0.000 0.452 50 L N 0.351 121.516 121.223 -0.097 0.000 2.156 50 L HA -0.021 4.319 4.340 0.000 0.000 0.208 50 L C 2.197 179.027 176.870 -0.066 0.000 1.095 50 L CA 1.087 55.890 54.840 -0.061 0.000 0.770 50 L CB -0.600 41.401 42.059 -0.097 0.000 0.914 50 L HN -0.079 nan 8.230 nan 0.000 0.439 51 V N -0.744 119.050 119.914 -0.199 0.000 2.548 51 V HA -0.169 3.952 4.120 0.000 0.000 0.249 51 V C 2.399 178.207 176.094 -0.476 0.000 1.055 51 V CA 1.008 63.074 62.300 -0.390 0.000 1.065 51 V CB -0.121 31.259 31.823 -0.738 0.000 0.681 51 V HN 0.318 nan 8.190 nan 0.000 0.462 52 I N 0.618 121.036 120.570 -0.254 0.000 2.315 52 I HA -0.176 3.994 4.170 0.000 0.000 0.248 52 I C 2.292 178.393 176.117 -0.027 0.000 1.117 52 I CA 2.178 63.428 61.300 -0.084 0.000 1.404 52 I CB -1.272 36.747 38.000 0.032 0.000 1.071 52 I HN 0.492 nan 8.210 nan 0.000 0.419 53 D N 0.636 121.049 120.400 0.022 0.000 2.117 53 D HA -0.283 4.358 4.640 0.000 0.000 0.197 53 D C 2.209 178.586 176.300 0.129 0.000 0.987 53 D CA 1.151 55.226 54.000 0.126 0.000 0.829 53 D CB -0.134 40.759 40.800 0.156 0.000 0.961 53 D HN 0.198 nan 8.370 nan 0.000 0.460 54 F N -0.057 119.861 119.950 -0.052 0.000 2.102 54 F HA -0.102 4.425 4.527 0.001 0.000 0.298 54 F C 1.765 177.567 175.800 0.003 0.000 1.105 54 F CA 1.156 59.117 58.000 -0.065 0.000 1.239 54 F CB -0.436 38.479 39.000 -0.143 0.000 0.991 54 F HN -0.064 nan 8.300 nan 0.000 0.474 55 F N 1.208 121.125 119.950 -0.055 0.000 2.095 55 F HA -0.173 4.354 4.527 0.000 0.000 0.298 55 F C 2.530 178.167 175.800 -0.273 0.000 1.104 55 F CA 1.605 59.525 58.000 -0.134 0.000 1.232 55 F CB -1.401 37.614 39.000 0.025 0.000 0.987 55 F HN 0.130 nan 8.300 nan 0.000 0.475 56 E N -1.507 118.615 120.200 -0.129 0.000 2.072 56 E HA -0.146 4.204 4.350 0.000 0.000 0.190 56 E C 1.493 177.749 176.600 -0.573 0.000 0.982 56 E CA 1.175 57.314 56.400 -0.436 0.000 0.803 56 E CB -0.024 29.247 29.700 -0.714 0.000 0.755 56 E HN 0.453 nan 8.360 nan 0.000 0.453 57 H N -1.615 117.401 119.070 -0.090 0.000 3.058 57 H HA 0.214 4.770 4.556 0.000 0.000 0.266 57 H C 0.557 175.790 175.328 -0.159 0.000 1.135 57 H CA 0.226 56.218 56.048 -0.095 0.000 1.174 57 H CB 0.479 30.215 29.762 -0.044 0.000 1.581 57 H HN -0.010 nan 8.280 nan 0.000 0.553 58 G N 2.076 110.726 108.800 -0.250 0.000 2.365 58 G HA2 0.205 4.165 3.960 0.000 0.000 0.249 58 G HA3 0.205 4.165 3.960 0.000 0.000 0.249 58 G C 0.635 175.324 174.900 -0.352 0.000 1.288 58 G CA 0.056 44.873 45.100 -0.470 0.000 0.887 58 G HN 0.295 nan 8.290 nan 0.000 0.524 59 S N 1.699 117.270 115.700 -0.216 0.000 2.634 59 S HA 0.227 4.698 4.470 0.000 0.000 0.261 59 S C 1.130 175.611 174.600 -0.198 0.000 1.271 59 S CA -0.404 57.700 58.200 -0.161 0.000 0.985 59 S CB 1.425 64.575 63.200 -0.083 0.000 0.968 59 S HN 0.543 nan 8.310 nan 0.000 0.568 60 E N 0.894 121.014 120.200 -0.133 0.000 2.118 60 E HA -0.106 4.244 4.350 0.000 0.000 0.195 60 E C 2.330 178.879 176.600 -0.086 0.000 0.992 60 E CA 1.578 57.910 56.400 -0.112 0.000 0.804 60 E CB -1.106 28.560 29.700 -0.057 0.000 0.741 60 E HN 0.774 nan 8.360 nan 0.000 0.458 61 A N 1.270 124.054 122.820 -0.061 0.000 1.902 61 A HA -0.222 4.098 4.320 0.000 0.000 0.217 61 A C 2.076 179.646 177.584 -0.023 0.000 1.181 61 A CA 1.683 53.700 52.037 -0.033 0.000 0.623 61 A CB -0.485 18.502 19.000 -0.023 0.000 0.818 61 A HN 0.237 nan 8.150 nan 0.000 0.443 62 E N -0.282 119.900 120.200 -0.031 0.000 2.077 62 E HA -0.198 4.153 4.350 0.000 0.000 0.193 62 E C 2.092 178.736 176.600 0.072 0.000 0.989 62 E CA 1.450 57.870 56.400 0.033 0.000 0.800 62 E CB -0.137 29.600 29.700 0.062 0.000 0.746 62 E HN 0.595 nan 8.360 nan 0.000 0.452 63 K N 0.108 120.437 120.400 -0.118 0.000 2.057 63 K HA -0.128 4.193 4.320 0.000 0.000 0.206 63 K C 2.545 179.152 176.600 0.013 0.000 1.050 63 K CA 1.492 57.658 56.287 -0.202 0.000 0.935 63 K CB -0.189 31.916 32.500 -0.658 0.000 0.715 63 K HN 0.022 nan 8.250 nan 0.000 0.439 64 R N 1.050 121.555 120.500 0.008 0.000 2.096 64 R HA 0.001 4.341 4.340 0.000 0.000 0.235 64 R C 2.221 178.551 176.300 0.049 0.000 1.127 64 R CA 1.720 57.849 56.100 0.048 0.000 0.968 64 R CB -1.529 28.785 30.300 0.023 0.000 0.861 64 R HN 0.357 nan 8.270 nan 0.000 0.440 65 A N 0.732 123.573 122.820 0.036 0.000 2.125 65 A HA 0.107 4.427 4.320 0.000 0.000 0.219 65 A C 1.935 179.530 177.584 0.017 0.000 1.156 65 A CA 1.646 53.696 52.037 0.021 0.000 0.671 65 A CB -0.190 18.818 19.000 0.013 0.000 0.794 65 A HN 1.094 nan 8.150 nan 0.000 0.459 66 V N -3.628 116.316 119.914 0.050 0.000 2.988 66 V HA 0.327 4.447 4.120 0.000 0.000 0.356 66 V C -0.060 176.099 176.094 0.110 0.000 1.380 66 V CA -0.143 62.178 62.300 0.035 0.000 1.184 66 V CB -0.436 31.372 31.823 -0.025 0.000 1.204 66 V HN 0.115 nan 8.190 nan 0.000 0.530 67 T N 1.588 116.210 114.554 0.114 0.000 2.771 67 T HA 0.482 4.833 4.350 0.000 0.000 0.281 67 T C 0.424 175.148 174.700 0.040 0.000 0.982 67 T CA 0.007 62.179 62.100 0.121 0.000 0.978 67 T CB 1.493 70.467 68.868 0.177 0.000 0.930 67 T HN 0.454 nan 8.240 nan 0.000 0.447 68 S N 4.547 120.251 115.700 0.005 0.000 2.579 68 S HA 0.137 4.607 4.470 0.000 0.000 0.275 68 S C -0.824 173.772 174.600 -0.007 0.000 1.345 68 S CA -1.018 57.172 58.200 -0.017 0.000 1.031 68 S CB 0.545 63.722 63.200 -0.039 0.000 0.892 68 S HN 0.606 nan 8.310 nan 0.000 0.529 69 P HA 0.006 nan 4.420 nan 0.000 0.226 69 P C 0.040 177.334 177.300 -0.011 0.000 1.153 69 P CA 0.655 63.751 63.100 -0.007 0.000 0.777 69 P CB -0.236 31.459 31.700 -0.008 0.000 0.794 70 V N -2.410 117.493 119.914 -0.018 0.000 2.555 70 V HA 0.511 4.631 4.120 0.000 0.000 0.302 70 V C -2.532 173.545 176.094 -0.029 0.000 1.038 70 V CA -2.626 59.661 62.300 -0.022 0.000 0.887 70 V CB 1.527 33.336 31.823 -0.023 0.000 0.991 70 V HN -0.184 nan 8.190 nan 0.000 0.434 71 P HA 0.193 nan 4.420 nan 0.000 0.214 71 P C 0.747 178.015 177.300 -0.053 0.000 1.826 71 P CA -0.044 63.029 63.100 -0.045 0.000 0.977 71 P CB -0.043 31.630 31.700 -0.045 0.000 1.930 72 T N -4.063 110.460 114.554 -0.051 0.000 3.081 72 T HA 0.112 4.462 4.350 0.000 0.000 0.250 72 T C 1.156 175.823 174.700 -0.056 0.000 1.100 72 T CA -0.119 61.952 62.100 -0.049 0.000 1.038 72 T CB -0.676 68.168 68.868 -0.040 0.000 0.962 72 T HN 0.109 nan 8.240 nan 0.000 0.516 73 M N 0.120 119.678 119.600 -0.070 0.000 2.576 73 M HA -0.246 4.234 4.480 0.000 0.000 0.200 73 M C 1.318 177.575 176.300 -0.072 0.000 0.487 73 M CA 0.655 55.910 55.300 -0.075 0.000 0.553 73 M CB -1.266 31.302 32.600 -0.053 0.000 2.042 73 M HN 0.366 nan 8.290 nan 0.000 0.758 74 R N 0.696 121.145 120.500 -0.085 0.000 2.090 74 R HA 0.115 4.456 4.340 0.000 0.000 0.219 74 R C 0.388 176.600 176.300 -0.148 0.000 1.100 74 R CA 0.904 56.946 56.100 -0.096 0.000 0.991 74 R CB 0.584 30.836 30.300 -0.079 0.000 0.893 74 R HN 0.237 nan 8.270 nan 0.000 0.443 75 R N -0.681 119.712 120.500 -0.178 0.000 2.651 75 R HA 0.362 4.702 4.340 0.000 0.000 0.278 75 R C -0.272 175.855 176.300 -0.287 0.000 1.010 75 R CA 0.121 56.064 56.100 -0.263 0.000 0.896 75 R CB 1.657 31.821 30.300 -0.227 0.000 1.211 75 R HN 0.430 nan 8.270 nan 0.000 0.456 76 G N 1.830 110.346 108.800 -0.473 0.000 2.593 76 G HA2 -0.304 3.656 3.960 0.000 0.000 0.237 76 G HA3 -0.304 3.656 3.960 0.000 0.000 0.237 76 G C -0.915 173.915 174.900 -0.117 0.000 1.312 76 G CA -0.061 44.856 45.100 -0.306 0.000 0.896 76 G HN 0.471 nan 8.290 nan 0.000 0.574 77 F N 1.736 121.716 119.950 0.051 0.000 2.384 77 F HA 0.678 5.205 4.527 0.000 0.000 0.338 77 F C 0.535 176.388 175.800 0.088 0.000 1.103 77 F CA 0.375 58.504 58.000 0.215 0.000 1.157 77 F CB 1.797 41.010 39.000 0.354 0.000 1.167 77 F HN 0.570 nan 8.300 nan 0.000 0.529 78 T N 4.439 118.539 114.554 -0.756 0.000 2.879 78 T HA 0.561 4.911 4.350 0.000 0.000 0.290 78 T C -0.196 173.856 174.700 -1.080 0.000 0.993 78 T CA -0.651 61.035 62.100 -0.691 0.000 0.975 78 T CB 1.289 69.958 68.868 -0.331 0.000 0.981 78 T HN 0.909 nan 8.240 nan 0.000 0.439 79 G N 2.334 110.672 108.800 -0.770 0.000 2.356 79 G HA2 0.706 4.667 3.960 0.000 0.000 0.322 79 G HA3 0.706 4.667 3.960 0.000 0.000 0.322 79 G C -1.018 173.746 174.900 -0.227 0.000 1.125 79 G CA -0.458 44.379 45.100 -0.439 0.000 0.885 79 G HN 0.563 nan 8.290 nan 0.000 0.467 99 M N 2.358 121.741 119.600 -0.361 0.000 2.484 99 M HA 0.567 5.047 4.480 0.000 0.000 0.289 99 M C -1.148 174.837 176.300 -0.524 0.000 1.206 99 M CA -0.563 54.362 55.300 -0.625 0.000 0.892 99 M CB 2.208 34.198 32.600 -1.017 0.000 1.712 99 M HN 0.695 nan 8.290 nan 0.000 0.462 100 C N 1.877 120.948 119.300 -0.382 0.000 2.802 100 C HA 0.780 5.240 4.460 0.000 0.000 0.307 100 C C -1.747 173.462 174.990 0.364 0.000 1.222 100 C CA -0.397 58.653 59.018 0.052 0.000 1.580 100 C CB 1.801 29.501 27.740 -0.068 0.000 2.119 100 C HN 0.863 nan 8.230 nan 0.000 0.479 101 Y N 2.833 123.394 120.300 0.437 0.000 2.373 101 Y HA 0.645 5.196 4.550 0.001 0.000 0.336 101 Y C -0.242 175.779 175.900 0.202 0.000 0.979 101 Y CA -0.040 58.239 58.100 0.299 0.000 1.080 101 Y CB 1.766 40.336 38.460 0.184 0.000 1.190 101 Y HN 0.750 nan 8.280 nan 0.000 0.446 102 S N 6.968 122.288 115.700 -0.633 0.000 2.566 102 S HA 0.853 5.323 4.470 0.000 0.000 0.298 102 S C -0.812 173.495 174.600 -0.490 0.000 1.083 102 S CA -0.854 57.144 58.200 -0.337 0.000 0.978 102 S CB 1.514 64.594 63.200 -0.200 0.000 1.073 102 S HN 0.742 nan 8.310 nan 0.000 0.491 103 M N 0.235 119.742 119.600 -0.156 0.000 2.721 103 M HA 0.908 5.388 4.480 0.000 0.000 0.271 103 M C -0.468 175.711 176.300 -0.201 0.000 1.259 103 M CA -0.873 54.313 55.300 -0.189 0.000 0.835 103 M CB 1.482 34.065 32.600 -0.028 0.000 1.689 103 M HN 0.721 nan 8.290 nan 0.000 0.470 104 G N -0.125 108.411 108.800 -0.440 0.000 2.947 104 G HA2 0.500 4.461 3.960 0.000 0.000 0.293 104 G HA3 0.500 4.461 3.960 0.000 0.000 0.293 104 G C 0.221 174.617 174.900 -0.841 0.000 1.243 104 G CA 0.117 44.898 45.100 -0.532 0.000 0.802 104 G HN 0.922 nan 8.290 nan 0.000 0.560 105 T N -2.371 111.955 114.554 -0.379 0.000 2.995 105 T HA 0.491 4.841 4.350 0.000 0.000 0.269 105 T C 0.853 175.491 174.700 -0.103 0.000 1.091 105 T CA 1.643 63.645 62.100 -0.164 0.000 1.128 105 T CB -0.095 68.825 68.868 0.087 0.000 0.891 105 T HN 1.701 nan 8.240 nan 0.000 0.492 106 A N 0.108 122.854 122.820 -0.124 0.000 2.581 106 A HA 0.555 4.875 4.320 0.000 0.000 0.290 106 A C -0.933 176.590 177.584 -0.103 0.000 1.119 106 A CA -0.210 51.790 52.037 -0.063 0.000 0.670 106 A CB 0.281 19.274 19.000 -0.012 0.000 1.280 106 A HN 0.078 nan 8.150 nan 0.000 0.425 107 D N 0.219 120.573 120.400 -0.077 0.000 2.800 107 D HA -0.121 4.519 4.640 0.000 0.000 0.232 107 D C -0.286 175.905 176.300 -0.181 0.000 1.137 107 D CA 1.125 55.065 54.000 -0.099 0.000 0.718 107 D CB -1.068 39.682 40.800 -0.082 0.000 1.084 107 D HN 0.530 nan 8.370 nan 0.000 0.432 108 N N 0.178 118.729 118.700 -0.248 0.000 2.493 108 N HA 0.486 5.227 4.740 0.000 0.000 0.275 108 N C 0.413 175.579 175.510 -0.573 0.000 1.186 108 N CA -0.153 52.596 53.050 -0.503 0.000 0.978 108 N CB 1.077 39.103 38.487 -0.768 0.000 1.184 108 N HN 0.157 nan 8.380 nan 0.000 0.487 109 L N 2.182 123.011 121.223 -0.655 0.000 2.345 109 L HA 0.458 4.798 4.340 0.000 0.000 0.274 109 L C -1.122 175.475 176.870 -0.455 0.000 0.999 109 L CA -0.558 54.032 54.840 -0.416 0.000 0.849 109 L CB 0.439 42.362 42.059 -0.225 0.000 1.220 109 L HN 0.279 nan 8.230 nan 0.000 0.422 110 F N 3.091 122.972 119.950 -0.115 0.000 2.458 110 F HA 0.458 4.985 4.527 0.000 0.000 0.336 110 F C -1.394 174.128 175.800 -0.464 0.000 1.114 110 F CA -2.140 55.680 58.000 -0.299 0.000 0.987 110 F CB 1.044 39.995 39.000 -0.081 0.000 1.130 110 F HN 0.267 nan 8.300 nan 0.000 0.458 111 P HA -0.044 nan 4.420 nan 0.000 0.220 111 P C -0.433 176.711 177.300 -0.260 0.000 1.148 111 P CA 1.043 63.772 63.100 -0.619 0.000 0.803 111 P CB 0.232 31.167 31.700 -1.276 0.000 0.782 112 S N -4.827 110.783 115.700 -0.150 0.000 2.615 112 S HA 0.484 4.954 4.470 0.000 0.000 0.268 112 S C 1.109 175.715 174.600 0.010 0.000 1.146 112 S CA -0.350 57.832 58.200 -0.031 0.000 0.818 112 S CB 0.765 63.958 63.200 -0.011 0.000 1.111 112 S HN 0.026 nan 8.310 nan 0.000 0.465 113 G N 0.555 109.355 108.800 0.001 0.000 2.442 113 G HA2 -0.183 3.777 3.960 0.000 0.000 0.219 113 G HA3 -0.183 3.777 3.960 0.000 0.000 0.219 113 G C 0.852 175.741 174.900 -0.018 0.000 1.141 113 G CA 1.452 46.541 45.100 -0.020 0.000 0.763 113 G HN 0.810 nan 8.290 nan 0.000 0.554 114 D N -0.360 120.047 120.400 0.013 0.000 2.084 114 D HA -0.135 4.505 4.640 0.000 0.000 0.194 114 D C 2.030 178.352 176.300 0.038 0.000 0.990 114 D CA 0.588 54.597 54.000 0.014 0.000 0.826 114 D CB -0.336 40.478 40.800 0.024 0.000 0.971 114 D HN 0.162 nan 8.370 nan 0.000 0.453 115 F N 1.628 121.530 119.950 -0.080 0.000 2.065 115 F HA -0.205 4.323 4.527 0.000 0.000 0.298 115 F C 2.321 178.069 175.800 -0.087 0.000 1.112 115 F CA 2.236 60.199 58.000 -0.062 0.000 1.212 115 F CB -0.550 38.333 39.000 -0.195 0.000 0.975 115 F HN 0.045 nan 8.300 nan 0.000 0.476 116 E N 0.070 120.282 120.200 0.019 0.000 2.058 116 E HA -0.313 4.037 4.350 0.000 0.000 0.194 116 E C 2.549 178.948 176.600 -0.336 0.000 0.997 116 E CA 1.530 57.581 56.400 -0.582 0.000 0.801 116 E CB -0.390 28.844 29.700 -0.777 0.000 0.746 116 E HN 0.461 nan 8.360 nan 0.000 0.450 117 R N 0.525 120.928 120.500 -0.162 0.000 2.073 117 R HA -0.157 4.183 4.340 0.000 0.000 0.234 117 R C 2.390 178.652 176.300 -0.064 0.000 1.134 117 R CA 1.817 57.859 56.100 -0.097 0.000 0.952 117 R CB -0.382 29.878 30.300 -0.066 0.000 0.850 117 R HN 0.287 nan 8.270 nan 0.000 0.433 118 I N -0.593 119.933 120.570 -0.073 0.000 2.202 118 I HA -0.259 3.911 4.170 0.000 0.000 0.242 118 I C 1.896 177.929 176.117 -0.141 0.000 1.091 118 I CA 1.388 62.605 61.300 -0.137 0.000 1.368 118 I CB -0.321 37.555 38.000 -0.208 0.000 1.058 118 I HN 0.298 nan 8.210 nan 0.000 0.410 119 W N 0.745 121.956 121.300 -0.149 0.000 2.436 119 W HA -0.103 4.557 4.660 0.000 0.000 0.284 119 W C 2.737 179.402 176.519 0.243 0.000 1.225 119 W CA 1.124 58.511 57.345 0.070 0.000 1.271 119 W CB -0.721 28.775 29.460 0.060 0.000 1.114 119 W HN -0.026 nan 8.180 nan 0.000 0.559 120 T N -0.287 114.431 114.554 0.274 0.000 2.746 120 T HA -0.305 4.045 4.350 0.000 0.000 0.267 120 T C 1.683 176.532 174.700 0.248 0.000 1.039 120 T CA 1.829 64.084 62.100 0.259 0.000 1.142 120 T CB -0.332 68.591 68.868 0.091 0.000 0.866 120 T HN 0.242 nan 8.240 nan 0.000 0.444 121 Q N -0.603 119.279 119.800 0.137 0.000 2.079 121 Q HA -0.159 4.182 4.340 0.000 0.000 0.200 121 Q C 2.159 178.234 176.000 0.125 0.000 0.974 121 Q CA 1.285 57.148 55.803 0.100 0.000 0.840 121 Q CB -0.286 28.469 28.738 0.028 0.000 0.898 121 Q HN 0.590 nan 8.270 nan 0.000 0.430 122 Y N 0.402 120.666 120.300 -0.061 0.000 2.128 122 Y HA -0.278 4.273 4.550 0.001 0.000 0.284 122 Y C 1.839 177.753 175.900 0.023 0.000 1.154 122 Y CA 1.773 59.793 58.100 -0.134 0.000 1.149 122 Y CB -0.853 37.350 38.460 -0.428 0.000 0.976 122 Y HN 0.294 nan 8.280 nan 0.000 0.505 123 F N 0.995 120.952 119.950 0.011 0.000 2.091 123 F HA -0.250 4.278 4.527 0.000 0.000 0.299 123 F C 2.290 178.127 175.800 0.062 0.000 1.103 123 F CA 2.404 60.451 58.000 0.078 0.000 1.228 123 F CB -0.720 38.453 39.000 0.288 0.000 0.984 123 F HN 0.210 nan 8.300 nan 0.000 0.477 124 D N -0.399 120.141 120.400 0.233 0.000 2.123 124 D HA -0.193 4.447 4.640 0.000 0.000 0.196 124 D C 2.295 178.552 176.300 -0.072 0.000 0.992 124 D CA 1.615 55.701 54.000 0.144 0.000 0.833 124 D CB -0.102 40.807 40.800 0.182 0.000 0.954 124 D HN 0.265 nan 8.370 nan 0.000 0.455 125 R N -0.333 120.105 120.500 -0.103 0.000 2.096 125 R HA -0.065 4.276 4.340 0.000 0.000 0.235 125 R C 2.542 178.655 176.300 -0.311 0.000 1.127 125 R CA 1.111 57.116 56.100 -0.158 0.000 0.968 125 R CB -0.174 30.072 30.300 -0.091 0.000 0.861 125 R HN 0.393 nan 8.270 nan 0.000 0.440 126 Q N -0.601 118.893 119.800 -0.510 0.000 2.119 126 Q HA -0.182 4.158 4.340 0.000 0.000 0.201 126 Q C 1.792 177.119 176.000 -1.121 0.000 0.972 126 Q CA 1.154 56.461 55.803 -0.828 0.000 0.847 126 Q CB -0.123 28.107 28.738 -0.846 0.000 0.903 126 Q HN 0.353 nan 8.270 nan 0.000 0.433 127 Y N 1.677 121.282 120.300 -1.158 0.000 2.200 127 Y HA -0.162 4.389 4.550 0.000 0.000 0.290 127 Y C 2.266 177.923 175.900 -0.405 0.000 1.137 127 Y CA 1.360 58.982 58.100 -0.797 0.000 1.163 127 Y CB -0.532 37.679 38.460 -0.415 0.000 0.988 127 Y HN 0.004 nan 8.280 nan 0.000 0.518 128 T N 0.728 115.117 114.554 -0.275 0.000 2.708 128 T HA -0.183 4.167 4.350 0.000 0.000 0.266 128 T C 2.160 176.736 174.700 -0.206 0.000 1.037 128 T CA 1.687 63.641 62.100 -0.244 0.000 1.146 128 T CB -0.730 68.037 68.868 -0.168 0.000 0.865 128 T HN 0.419 nan 8.240 nan 0.000 0.435 129 A N 1.798 124.482 122.820 -0.227 0.000 1.902 129 A HA -0.117 4.203 4.320 0.000 0.000 0.217 129 A C 2.605 180.103 177.584 -0.143 0.000 1.181 129 A CA 2.264 54.198 52.037 -0.172 0.000 0.623 129 A CB -0.952 17.937 19.000 -0.185 0.000 0.818 129 A HN 0.615 nan 8.150 nan 0.000 0.443 130 S N -0.013 115.558 115.700 -0.215 0.000 2.356 130 S HA -0.201 4.269 4.470 0.000 0.000 0.223 130 S C 2.048 176.650 174.600 0.003 0.000 1.032 130 S CA 1.243 59.391 58.200 -0.088 0.000 1.005 130 S CB -0.527 62.623 63.200 -0.083 0.000 0.867 130 S HN 0.606 nan 8.310 nan 0.000 0.449 131 R N 1.500 121.976 120.500 -0.040 0.000 2.081 131 R HA 0.043 4.383 4.340 0.000 0.000 0.235 131 R C 2.797 179.089 176.300 -0.012 0.000 1.131 131 R CA 1.339 57.418 56.100 -0.035 0.000 0.960 131 R CB -0.851 29.356 30.300 -0.155 0.000 0.856 131 R HN 0.601 nan 8.270 nan 0.000 0.436 132 A N 0.533 123.328 122.820 -0.042 0.000 1.902 132 A HA -0.117 4.203 4.320 0.000 0.000 0.217 132 A C 2.277 179.874 177.584 0.022 0.000 1.181 132 A CA 1.391 53.415 52.037 -0.022 0.000 0.623 132 A CB -0.637 18.335 19.000 -0.045 0.000 0.818 132 A HN 0.210 nan 8.150 nan 0.000 0.443 133 V N -0.334 119.610 119.914 0.050 0.000 2.548 133 V HA -0.074 4.046 4.120 0.000 0.000 0.249 133 V C 2.754 178.957 176.094 0.182 0.000 1.055 133 V CA 1.965 64.343 62.300 0.130 0.000 1.065 133 V CB -0.584 31.361 31.823 0.202 0.000 0.681 133 V HN 0.587 nan 8.190 nan 0.000 0.462 134 A N -0.045 122.865 122.820 0.151 0.000 1.933 134 A HA -0.252 4.068 4.320 0.000 0.000 0.218 134 A C 2.355 180.033 177.584 0.157 0.000 1.175 134 A CA 1.998 54.141 52.037 0.176 0.000 0.628 134 A CB -0.670 18.434 19.000 0.173 0.000 0.814 134 A HN 0.563 nan 8.150 nan 0.000 0.444 135 R N -0.498 120.070 120.500 0.112 0.000 2.091 135 R HA -0.157 4.184 4.340 0.000 0.000 0.238 135 R C 1.856 178.207 176.300 0.084 0.000 1.136 135 R CA 1.652 57.803 56.100 0.085 0.000 0.959 135 R CB -0.129 30.199 30.300 0.047 0.000 0.856 135 R HN 0.464 nan 8.270 nan 0.000 0.437 136 E N -0.108 120.148 120.200 0.094 0.000 2.152 136 E HA -0.111 4.239 4.350 0.000 0.000 0.192 136 E C 2.068 178.826 176.600 0.263 0.000 0.983 136 E CA 0.876 57.342 56.400 0.108 0.000 0.818 136 E CB -0.159 29.531 29.700 -0.017 0.000 0.758 136 E HN 0.192 nan 8.360 nan 0.000 0.467 137 V N 1.643 121.723 119.914 0.277 0.000 2.295 137 V HA -0.247 3.873 4.120 0.000 0.000 0.246 137 V C 2.528 178.669 176.094 0.077 0.000 1.049 137 V CA 1.430 63.831 62.300 0.168 0.000 1.024 137 V CB -0.559 31.353 31.823 0.150 0.000 0.648 137 V HN 0.191 nan 8.190 nan 0.000 0.447 138 L N -0.595 120.675 121.223 0.078 0.000 2.017 138 L HA -0.192 4.148 4.340 0.000 0.000 0.208 138 L C 2.744 179.629 176.870 0.025 0.000 1.073 138 L CA 1.918 56.774 54.840 0.027 0.000 0.745 138 L CB -0.586 41.484 42.059 0.018 0.000 0.894 138 L HN 0.229 nan 8.230 nan 0.000 0.432 139 R N 0.080 120.608 120.500 0.046 0.000 2.075 139 R HA -0.135 4.205 4.340 0.000 0.000 0.232 139 R C 2.319 178.640 176.300 0.036 0.000 1.126 139 R CA 1.309 57.429 56.100 0.033 0.000 0.963 139 R CB -0.217 30.101 30.300 0.030 0.000 0.858 139 R HN 0.343 nan 8.270 nan 0.000 0.435 140 A N -0.129 122.732 122.820 0.068 0.000 2.019 140 A HA -0.118 4.203 4.320 0.000 0.000 0.219 140 A C 1.863 179.449 177.584 0.004 0.000 1.164 140 A CA 1.816 53.891 52.037 0.063 0.000 0.644 140 A CB -0.447 18.642 19.000 0.148 0.000 0.805 140 A HN 0.572 nan 8.150 nan 0.000 0.449 141 T N -4.642 109.905 114.554 -0.011 0.000 3.105 141 T HA 0.422 4.772 4.350 0.000 0.000 0.253 141 T C 1.201 175.892 174.700 -0.015 0.000 1.047 141 T CA 0.894 62.979 62.100 -0.026 0.000 0.944 141 T CB 0.018 68.863 68.868 -0.039 0.000 1.016 141 T HN 1.617 nan 8.240 nan 0.000 0.544 142 G N 1.414 110.210 108.800 -0.007 0.000 2.221 142 G HA2 -0.237 3.724 3.960 0.000 0.000 0.265 142 G HA3 -0.237 3.724 3.960 0.000 0.000 0.265 142 G C 0.021 174.913 174.900 -0.012 0.000 1.041 142 G CA 0.262 45.358 45.100 -0.007 0.000 0.807 142 G HN 0.661 nan 8.290 nan 0.000 0.502 143 T N 0.141 114.683 114.554 -0.019 0.000 2.744 143 T HA 0.497 4.848 4.350 0.000 0.000 0.291 143 T C -0.019 174.654 174.700 -0.045 0.000 0.957 143 T CA -0.116 61.962 62.100 -0.036 0.000 1.002 143 T CB 1.763 70.597 68.868 -0.057 0.000 0.919 143 T HN 0.422 nan 8.240 nan 0.000 0.468 144 E N 4.814 124.991 120.200 -0.037 0.000 2.063 144 E HA 0.400 4.751 4.350 0.000 0.000 0.265 144 E C -2.455 174.119 176.600 -0.043 0.000 0.919 144 E CA -2.057 54.324 56.400 -0.032 0.000 0.756 144 E CB 0.487 30.183 29.700 -0.007 0.000 1.120 144 E HN 0.244 nan 8.360 nan 0.000 0.414 145 P HA 0.000 nan 4.420 nan 0.000 0.268 145 P C -0.488 176.843 177.300 0.053 0.000 1.208 145 P CA -0.187 62.870 63.100 -0.072 0.000 0.777 145 P CB 0.508 32.027 31.700 -0.301 0.000 0.875 146 D N 1.511 121.975 120.400 0.106 0.000 2.531 146 D HA 0.035 4.675 4.640 0.000 0.000 0.239 146 D C 1.229 177.610 176.300 0.136 0.000 1.144 146 D CA 1.717 55.769 54.000 0.087 0.000 0.869 146 D CB 0.062 40.887 40.800 0.042 0.000 1.160 146 D HN 0.706 nan 8.370 nan 0.000 0.484 147 G N 2.291 111.151 108.800 0.100 0.000 2.176 147 G HA2 -0.068 3.892 3.960 0.000 0.000 0.253 147 G HA3 -0.068 3.892 3.960 0.000 0.000 0.253 147 G C 0.682 175.651 174.900 0.115 0.000 0.979 147 G CA 0.233 45.401 45.100 0.113 0.000 0.641 147 G HN 1.475 nan 8.290 nan 0.000 0.530 148 G N -2.499 106.362 108.800 0.101 0.000 2.699 148 G HA2 0.149 4.110 3.960 0.000 0.000 0.686 148 G HA3 0.149 4.110 3.960 0.000 0.000 0.686 148 G C 0.724 175.693 174.900 0.115 0.000 1.301 148 G CA 0.060 45.211 45.100 0.084 0.000 0.816 148 G HN 1.262 nan 8.290 nan 0.000 0.595 149 V N 0.724 120.691 119.914 0.089 0.000 2.261 149 V HA -0.121 3.999 4.120 0.000 0.000 0.246 149 V C 2.704 178.898 176.094 0.167 0.000 1.047 149 V CA 2.747 65.119 62.300 0.119 0.000 1.015 149 V CB -0.479 31.388 31.823 0.073 0.000 0.642 149 V HN 0.753 nan 8.190 nan 0.000 0.446 150 E N 0.280 120.548 120.200 0.112 0.000 2.106 150 E HA -0.103 4.247 4.350 0.000 0.000 0.192 150 E C 2.316 178.983 176.600 0.111 0.000 0.984 150 E CA 1.364 57.819 56.400 0.092 0.000 0.806 150 E CB -0.514 29.219 29.700 0.056 0.000 0.750 150 E HN 0.564 nan 8.360 nan 0.000 0.458 151 A N 0.675 123.575 122.820 0.134 0.000 1.969 151 A HA -0.151 4.169 4.320 0.000 0.000 0.218 151 A C 2.020 179.715 177.584 0.186 0.000 1.169 151 A CA 0.948 53.071 52.037 0.144 0.000 0.635 151 A CB -0.700 18.387 19.000 0.145 0.000 0.810 151 A HN 0.269 nan 8.150 nan 0.000 0.445 152 F N 0.469 120.459 119.950 0.066 0.000 2.146 152 F HA -0.059 4.468 4.527 -0.000 0.000 0.298 152 F C 1.701 177.509 175.800 0.014 0.000 1.096 152 F CA 1.587 59.608 58.000 0.034 0.000 1.275 152 F CB -0.117 38.886 39.000 0.004 0.000 1.008 152 F HN 0.124 nan 8.300 nan 0.000 0.480 153 L N -0.374 120.878 121.223 0.049 0.000 2.418 153 L HA -0.010 4.330 4.340 0.000 0.000 0.218 153 L C 0.226 177.097 176.870 0.003 0.000 1.125 153 L CA 0.392 55.210 54.840 -0.037 0.000 0.835 153 L CB -0.584 41.506 42.059 0.052 0.000 0.953 153 L HN 0.013 nan 8.230 nan 0.000 0.454 154 D N 0.711 121.133 120.400 0.037 0.000 2.470 154 D HA 0.174 4.815 4.640 0.000 0.000 0.226 154 D C 0.139 176.502 176.300 0.105 0.000 1.196 154 D CA -0.324 53.734 54.000 0.097 0.000 0.979 154 D CB 0.224 41.072 40.800 0.081 0.000 1.059 154 D HN 0.277 nan 8.370 nan 0.000 0.515 155 C N 1.667 121.063 119.300 0.160 0.000 4.197 155 C HA 0.640 5.100 4.460 0.000 0.000 0.295 155 C C -0.156 174.845 174.990 0.018 0.000 4.338 155 C CA -0.628 58.408 59.018 0.030 0.000 1.690 155 C CB 1.055 28.716 27.740 -0.131 0.000 5.072 155 C HN 0.349 nan 8.230 nan 0.000 0.532 156 E N 1.983 122.124 120.200 -0.098 0.000 3.786 156 E HA 0.370 4.721 4.350 0.000 0.000 0.215 156 E C -2.597 173.810 176.600 -0.322 0.000 1.188 156 E CA -1.257 55.028 56.400 -0.192 0.000 1.248 156 E CB 0.693 30.278 29.700 -0.191 0.000 1.260 156 E HN 0.564 nan 8.360 nan 0.000 0.426 157 P HA 0.200 nan 4.420 nan 0.000 0.274 157 P C -0.336 176.729 177.300 -0.392 0.000 1.237 157 P CA -0.636 62.203 63.100 -0.434 0.000 0.793 157 P CB 1.305 32.634 31.700 -0.617 0.000 0.977 158 L N 2.352 123.302 121.223 -0.454 0.000 2.438 158 L HA 0.526 4.866 4.340 0.000 0.000 0.270 158 L C -1.591 175.108 176.870 -0.285 0.000 0.972 158 L CA -0.958 53.747 54.840 -0.226 0.000 0.831 158 L CB 1.718 43.732 42.059 -0.076 0.000 1.273 158 L HN 0.161 nan 8.230 nan 0.000 0.405 159 L N 5.137 126.324 121.223 -0.060 0.000 2.307 159 L HA 0.688 5.029 4.340 0.000 0.000 0.284 159 L C -0.893 176.096 176.870 0.198 0.000 1.023 159 L CA -0.036 54.864 54.840 0.099 0.000 0.810 159 L CB 1.256 43.589 42.059 0.457 0.000 1.231 159 L HN 0.681 nan 8.230 nan 0.000 0.423 160 R N 4.929 125.554 120.500 0.209 0.000 2.476 160 R HA 0.406 4.746 4.340 0.000 0.000 0.305 160 R C -1.682 174.845 176.300 0.378 0.000 0.965 160 R CA -0.560 55.693 56.100 0.254 0.000 0.867 160 R CB 1.870 32.286 30.300 0.193 0.000 1.176 160 R HN 0.574 nan 8.270 nan 0.000 0.447 161 F N 3.351 123.532 119.950 0.384 0.000 2.411 161 F HA 0.476 5.003 4.527 0.000 0.000 0.352 161 F C -0.339 175.695 175.800 0.389 0.000 1.123 161 F CA -0.524 57.760 58.000 0.474 0.000 1.044 161 F CB 0.912 40.341 39.000 0.716 0.000 1.135 161 F HN 0.272 nan 8.300 nan 0.000 0.461 162 R N 4.877 125.312 120.500 -0.108 0.000 2.670 162 R HA 0.296 4.637 4.340 0.000 0.000 0.289 162 R C -1.863 174.278 176.300 -0.266 0.000 0.965 162 R CA -1.099 54.891 56.100 -0.185 0.000 0.899 162 R CB 2.184 32.171 30.300 -0.521 0.000 1.173 162 R HN 0.674 nan 8.270 nan 0.000 0.456 163 Y N 2.826 123.002 120.300 -0.207 0.000 2.328 163 Y HA 0.439 4.989 4.550 0.000 0.000 0.337 163 Y C -1.479 174.199 175.900 -0.370 0.000 1.008 163 Y CA -1.016 57.037 58.100 -0.079 0.000 1.129 163 Y CB 0.714 39.307 38.460 0.223 0.000 1.185 163 Y HN 0.421 nan 8.280 nan 0.000 0.476 164 F N 8.186 127.699 119.950 -0.729 0.000 2.427 164 F HA 0.499 5.026 4.527 0.000 0.000 0.348 164 F C -2.093 173.164 175.800 -0.906 0.000 1.125 164 F CA -2.461 55.163 58.000 -0.626 0.000 0.989 164 F CB 1.139 39.973 39.000 -0.277 0.000 1.165 164 F HN 0.432 nan 8.300 nan 0.000 0.442 165 P HA 0.171 nan 4.420 nan 0.000 0.275 165 P C -0.137 177.127 177.300 -0.059 0.000 1.270 165 P CA -0.174 62.802 63.100 -0.207 0.000 0.791 165 P CB 0.304 32.011 31.700 0.013 0.000 1.089 179 R N 0.079 120.573 120.500 -0.010 0.000 2.173 179 R HA 0.596 4.936 4.340 0.000 0.000 0.208 179 R C 0.457 176.755 176.300 -0.004 0.000 1.035 179 R CA 1.481 57.575 56.100 -0.010 0.000 1.004 179 R CB 0.337 30.629 30.300 -0.013 0.000 0.917 179 R HN 0.744 nan 8.270 nan 0.000 0.462 180 M N -0.839 118.769 119.600 0.013 0.000 2.324 180 M HA 0.857 5.338 4.480 0.000 0.000 0.288 180 M C -0.329 175.995 176.300 0.040 0.000 1.097 180 M CA -0.999 54.322 55.300 0.034 0.000 0.928 180 M CB 1.304 33.950 32.600 0.076 0.000 1.648 180 M HN 0.348 nan 8.290 nan 0.000 0.460 181 A N 3.537 126.368 122.820 0.019 0.000 2.351 181 A HA 0.848 5.169 4.320 0.000 0.000 0.257 181 A C -2.443 175.188 177.584 0.078 0.000 1.087 181 A CA -1.347 50.685 52.037 -0.009 0.000 0.798 181 A CB -0.474 18.515 19.000 -0.018 0.000 1.033 181 A HN 0.758 nan 8.150 nan 0.000 0.488 182 P HA 0.241 nan 4.420 nan 0.000 0.268 182 P C -0.717 176.623 177.300 0.066 0.000 1.205 182 P CA 0.629 63.743 63.100 0.023 0.000 0.771 182 P CB 0.406 32.157 31.700 0.086 0.000 0.858 183 H N 0.696 119.680 119.070 -0.142 0.000 2.980 183 H HA 0.460 5.016 4.556 0.000 0.000 0.367 183 H C -1.039 174.158 175.328 -0.219 0.000 1.206 183 H CA -0.906 55.038 56.048 -0.174 0.000 1.126 183 H CB 0.703 30.329 29.762 -0.227 0.000 1.838 183 H HN 0.424 nan 8.280 nan 0.000 0.552 184 Y N -0.558 119.673 120.300 -0.115 0.000 2.528 184 Y HA 0.566 5.117 4.550 0.000 0.000 0.335 184 Y C -0.826 175.145 175.900 0.119 0.000 1.093 184 Y CA -1.287 56.772 58.100 -0.068 0.000 1.134 184 Y CB 0.705 39.168 38.460 0.004 0.000 1.253 184 Y HN 0.388 nan 8.280 nan 0.000 0.478 185 D N 1.223 121.811 120.400 0.313 0.000 2.225 185 D HA 0.343 4.983 4.640 0.000 0.000 0.249 185 D C 0.240 176.719 176.300 0.299 0.000 1.052 185 D CA -0.303 53.879 54.000 0.304 0.000 0.909 185 D CB 1.522 42.574 40.800 0.420 0.000 1.186 185 D HN 0.714 nan 8.370 nan 0.000 0.431 186 L N 0.763 122.116 121.223 0.217 0.000 2.667 186 L HA 0.119 4.460 4.340 0.000 0.000 0.232 186 L C 0.892 177.960 176.870 0.329 0.000 1.138 186 L CA -0.133 54.888 54.840 0.301 0.000 0.921 186 L CB -0.239 41.940 42.059 0.200 0.000 1.180 186 L HN 0.286 nan 8.230 nan 0.000 0.487 187 S N -0.552 115.314 115.700 0.276 0.000 2.617 187 S HA 0.083 4.554 4.470 0.000 0.000 0.259 187 S C 0.969 175.706 174.600 0.229 0.000 1.301 187 S CA -0.482 57.860 58.200 0.237 0.000 0.984 187 S CB 1.187 64.574 63.200 0.312 0.000 0.954 187 S HN 0.170 nan 8.310 nan 0.000 0.572 188 M N 1.366 121.056 119.600 0.151 0.000 2.062 188 M HA 0.105 4.585 4.480 0.000 0.000 0.259 188 M C 0.363 176.781 176.300 0.197 0.000 1.076 188 M CA 2.002 57.401 55.300 0.165 0.000 1.122 188 M CB -0.746 31.909 32.600 0.092 0.000 1.312 188 M HN 0.856 nan 8.290 nan 0.000 0.412 189 V N -3.414 116.614 119.914 0.190 0.000 3.078 189 V HA 0.757 4.877 4.120 0.000 0.000 0.311 189 V C -0.800 175.422 176.094 0.214 0.000 1.138 189 V CA -0.668 61.746 62.300 0.190 0.000 1.007 189 V CB 1.620 33.533 31.823 0.150 0.000 1.045 189 V HN 0.232 nan 8.190 nan 0.000 0.432 190 T N 3.796 118.461 114.554 0.187 0.000 2.841 190 T HA 0.727 5.077 4.350 0.000 0.000 0.285 190 T C -0.962 173.734 174.700 -0.008 0.000 0.991 190 T CA -0.193 61.996 62.100 0.148 0.000 0.966 190 T CB 1.221 70.237 68.868 0.246 0.000 0.962 190 T HN 0.604 nan 8.240 nan 0.000 0.438 191 L N 3.990 125.202 121.223 -0.018 0.000 2.307 191 L HA 0.618 4.958 4.340 0.000 0.000 0.284 191 L C -0.473 176.327 176.870 -0.116 0.000 1.023 191 L CA -0.302 54.474 54.840 -0.107 0.000 0.810 191 L CB 1.181 43.181 42.059 -0.098 0.000 1.231 191 L HN 0.609 nan 8.230 nan 0.000 0.423 192 I N 3.252 123.709 120.570 -0.188 0.000 2.447 192 I HA 0.377 4.548 4.170 0.000 0.000 0.287 192 I C -0.495 175.587 176.117 -0.059 0.000 1.023 192 I CA -0.606 60.615 61.300 -0.132 0.000 1.083 192 I CB 1.651 39.518 38.000 -0.222 0.000 1.245 192 I HN 0.549 nan 8.210 nan 0.000 0.434 193 Q N 6.247 126.077 119.800 0.050 0.000 2.266 193 Q HA 0.546 4.887 4.340 0.000 0.000 0.261 193 Q C -1.018 175.078 176.000 0.160 0.000 0.985 193 Q CA -0.851 55.032 55.803 0.133 0.000 0.873 193 Q CB 2.656 31.517 28.738 0.205 0.000 1.306 193 Q HN 0.554 nan 8.270 nan 0.000 0.447 194 Q N -0.380 119.549 119.800 0.216 0.000 2.495 194 Q HA 0.663 5.003 4.340 0.000 0.000 0.287 194 Q C -1.001 175.090 176.000 0.152 0.000 1.078 194 Q CA -1.019 54.886 55.803 0.171 0.000 0.793 194 Q CB 1.811 30.638 28.738 0.148 0.000 1.459 194 Q HN 0.642 nan 8.270 nan 0.000 0.422 195 T N -1.649 112.909 114.554 0.007 0.000 2.888 195 T HA 0.663 5.013 4.350 0.000 0.000 0.284 195 T C -2.480 172.059 174.700 -0.269 0.000 1.017 195 T CA -1.951 59.996 62.100 -0.255 0.000 1.022 195 T CB 1.572 70.393 68.868 -0.078 0.000 1.013 195 T HN 0.462 nan 8.240 nan 0.000 0.465 196 P HA 0.311 nan 4.420 nan 0.000 0.276 196 P C -0.326 176.929 177.300 -0.074 0.000 1.244 196 P CA -0.550 62.408 63.100 -0.236 0.000 0.801 196 P CB 0.578 32.109 31.700 -0.282 0.000 1.006 197 C N 1.258 120.567 119.300 0.016 0.000 2.662 197 C HA 0.251 4.711 4.460 0.000 0.000 0.420 197 C C 2.408 177.432 174.990 0.056 0.000 1.314 197 C CA 0.436 59.495 59.018 0.069 0.000 1.963 197 C CB -0.371 27.459 27.740 0.150 0.000 2.686 197 C HN 0.719 nan 8.230 nan 0.000 0.609 198 A N 3.369 126.224 122.820 0.058 0.000 1.940 198 A HA -0.182 4.138 4.320 0.000 0.000 0.219 198 A C 1.861 179.480 177.584 0.059 0.000 1.176 198 A CA 2.220 54.288 52.037 0.051 0.000 0.631 198 A CB -0.521 18.511 19.000 0.054 0.000 0.814 198 A HN 0.982 nan 8.150 nan 0.000 0.446 199 N N -1.336 117.408 118.700 0.073 0.000 2.461 199 N HA 0.267 5.007 4.740 0.000 0.000 0.188 199 N C 0.994 176.566 175.510 0.103 0.000 1.134 199 N CA 1.170 54.266 53.050 0.077 0.000 0.878 199 N CB -0.333 38.194 38.487 0.067 0.000 0.972 199 N HN 0.785 nan 8.380 nan 0.000 0.456 200 G N -0.750 108.115 108.800 0.109 0.000 2.179 200 G HA2 -0.315 3.645 3.960 0.000 0.000 0.260 200 G HA3 -0.315 3.645 3.960 0.000 0.000 0.260 200 G C -0.168 174.815 174.900 0.137 0.000 0.977 200 G CA 0.119 45.282 45.100 0.105 0.000 0.641 200 G HN 0.484 nan 8.290 nan 0.000 0.533 201 F N 1.606 121.569 119.950 0.022 0.000 2.607 201 F HA 0.443 4.970 4.527 0.000 0.000 0.374 201 F C 0.621 176.436 175.800 0.025 0.000 1.104 201 F CA -0.119 57.894 58.000 0.021 0.000 1.296 201 F CB 0.897 39.904 39.000 0.010 0.000 1.085 201 F HN 0.046 nan 8.300 nan 0.000 0.584 202 V N 7.498 126.963 119.914 -0.749 0.000 2.333 202 V HA 0.136 4.256 4.120 0.000 0.000 0.274 202 V C 0.460 176.046 176.094 -0.847 0.000 1.028 202 V CA 0.019 61.986 62.300 -0.555 0.000 0.851 202 V CB 0.773 32.426 31.823 -0.284 0.000 1.000 202 V HN 0.984 nan 8.190 nan 0.000 0.456 203 S N 4.525 119.944 115.700 -0.469 0.000 2.421 203 S HA 0.265 4.736 4.470 0.000 0.000 0.224 203 S C 0.709 175.237 174.600 -0.119 0.000 1.035 203 S CA 0.160 58.207 58.200 -0.256 0.000 0.953 203 S CB 0.041 63.235 63.200 -0.011 0.000 0.810 203 S HN 0.545 nan 8.310 nan 0.000 0.497 204 L N 2.383 123.552 121.223 -0.090 0.000 2.349 204 L HA 0.395 4.735 4.340 0.000 0.000 0.275 204 L C 0.002 176.832 176.870 -0.067 0.000 1.115 204 L CA -0.005 54.815 54.840 -0.033 0.000 0.820 204 L CB 0.435 42.502 42.059 0.013 0.000 1.135 204 L HN 0.213 nan 8.230 nan 0.000 0.445 205 Q N 1.966 121.677 119.800 -0.149 0.000 2.421 205 Q HA 0.801 5.142 4.340 0.000 0.000 0.280 205 Q C -1.246 174.668 176.000 -0.143 0.000 1.085 205 Q CA -0.805 54.876 55.803 -0.204 0.000 0.807 205 Q CB 3.022 31.546 28.738 -0.356 0.000 1.405 205 Q HN 0.768 nan 8.270 nan 0.000 0.419 206 A N 1.014 123.892 122.820 0.096 0.000 2.469 206 A HA 0.467 4.788 4.320 0.000 0.000 0.299 206 A C -1.035 176.673 177.584 0.206 0.000 1.098 206 A CA -0.621 51.550 52.037 0.224 0.000 0.737 206 A CB 1.738 20.860 19.000 0.203 0.000 1.312 206 A HN 0.631 nan 8.150 nan 0.000 0.414 207 E N 1.105 121.283 120.200 -0.036 0.000 2.299 207 E HA 0.392 4.742 4.350 0.000 0.000 0.272 207 E C -1.356 175.128 176.600 -0.192 0.000 1.043 207 E CA 0.262 56.356 56.400 -0.510 0.000 0.895 207 E CB 0.562 29.841 29.700 -0.701 0.000 1.011 207 E HN 0.352 nan 8.360 nan 0.000 0.432 208 V N 3.309 123.133 119.914 -0.151 0.000 2.569 208 V HA 0.363 4.484 4.120 0.000 0.000 0.301 208 V C 0.827 176.879 176.094 -0.070 0.000 1.044 208 V CA -0.229 62.034 62.300 -0.063 0.000 0.874 208 V CB 1.464 33.288 31.823 0.003 0.000 1.002 208 V HN 0.869 nan 8.190 nan 0.000 0.424 209 G N 3.223 111.985 108.800 -0.062 0.000 2.203 209 G HA2 0.031 3.991 3.960 0.000 0.000 0.263 209 G HA3 0.031 3.991 3.960 0.000 0.000 0.263 209 G C 1.241 176.100 174.900 -0.070 0.000 1.012 209 G CA 1.024 46.094 45.100 -0.050 0.000 0.749 209 G HN 2.418 nan 8.290 nan 0.000 0.512 210 G N -2.322 106.406 108.800 -0.120 0.000 2.195 210 G HA2 0.228 4.188 3.960 0.000 0.000 0.246 210 G HA3 0.228 4.188 3.960 0.000 0.000 0.246 210 G C 0.591 175.405 174.900 -0.143 0.000 0.984 210 G CA 1.211 46.230 45.100 -0.135 0.000 0.633 210 G HN 2.342 nan 8.290 nan 0.000 0.525 211 A N -0.267 122.482 122.820 -0.119 0.000 2.350 211 A HA 0.821 5.141 4.320 0.000 0.000 0.324 211 A C -0.351 177.190 177.584 -0.071 0.000 1.118 211 A CA -0.712 51.296 52.037 -0.049 0.000 0.783 211 A CB 0.863 19.876 19.000 0.022 0.000 1.236 211 A HN 0.579 nan 8.150 nan 0.000 0.457 212 F N 1.352 121.348 119.950 0.077 0.000 2.495 212 F HA 0.423 4.951 4.527 0.000 0.000 0.365 212 F C 1.049 176.879 175.800 0.051 0.000 1.090 212 F CA 1.044 59.094 58.000 0.083 0.000 1.235 212 F CB 1.353 40.496 39.000 0.238 0.000 1.119 212 F HN 0.483 nan 8.300 nan 0.000 0.562 213 T N 2.509 117.176 114.554 0.190 0.000 2.907 213 T HA 0.260 4.610 4.350 0.000 0.000 0.292 213 T C -0.998 173.748 174.700 0.076 0.000 1.043 213 T CA -0.943 61.221 62.100 0.107 0.000 1.003 213 T CB 1.455 70.369 68.868 0.076 0.000 1.084 213 T HN 0.228 nan 8.240 nan 0.000 0.483 214 D N 1.540 121.971 120.400 0.053 0.000 2.372 214 D HA 0.312 4.952 4.640 0.000 0.000 0.243 214 D C -0.244 176.090 176.300 0.057 0.000 1.121 214 D CA 0.002 54.015 54.000 0.023 0.000 0.898 214 D CB 0.667 41.470 40.800 0.005 0.000 1.202 214 D HN 0.305 nan 8.370 nan 0.000 0.428 215 L N 3.863 125.112 121.223 0.044 0.000 2.556 215 L HA 0.280 4.620 4.340 0.000 0.000 0.243 215 L C -2.198 174.747 176.870 0.125 0.000 1.331 215 L CA -1.539 53.359 54.840 0.097 0.000 0.927 215 L CB 1.283 43.342 42.059 -0.001 0.000 1.219 215 L HN 0.111 nan 8.230 nan 0.000 0.490 216 P HA -0.053 nan 4.420 nan 0.000 0.274 216 P C -0.573 176.841 177.300 0.189 0.000 1.237 216 P CA -0.299 62.869 63.100 0.113 0.000 0.793 216 P CB 0.765 32.495 31.700 0.049 0.000 0.977 217 Y N 2.427 122.751 120.300 0.041 0.000 2.805 217 Y HA -0.009 4.541 4.550 0.000 0.000 0.337 217 Y C 0.329 176.228 175.900 -0.001 0.000 1.252 217 Y CA 0.639 58.766 58.100 0.046 0.000 1.515 217 Y CB 0.355 38.835 38.460 0.034 0.000 1.305 217 Y HN 0.216 nan 8.280 nan 0.000 0.600 218 R N 7.453 127.662 120.500 -0.485 0.000 2.473 218 R HA 0.202 4.542 4.340 0.000 0.000 0.303 218 R C -2.310 173.549 176.300 -0.736 0.000 1.002 218 R CA -1.752 54.006 56.100 -0.569 0.000 0.884 218 R CB 1.505 31.572 30.300 -0.388 0.000 1.173 218 R HN 0.499 nan 8.270 nan 0.000 0.464 219 P HA -0.164 nan 4.420 nan 0.000 0.219 219 P C 0.624 177.798 177.300 -0.211 0.000 1.146 219 P CA 1.216 64.034 63.100 -0.471 0.000 0.808 219 P CB 0.296 31.852 31.700 -0.240 0.000 0.779 220 D N -1.682 118.600 120.400 -0.197 0.000 2.349 220 D HA 0.214 4.854 4.640 0.000 0.000 0.214 220 D C 0.336 176.592 176.300 -0.073 0.000 1.063 220 D CA -0.074 53.858 54.000 -0.113 0.000 0.847 220 D CB 0.256 40.989 40.800 -0.112 0.000 0.933 220 D HN 0.025 nan 8.370 nan 0.000 0.513 221 A N -0.084 122.699 122.820 -0.063 0.000 2.594 221 A HA 0.527 4.847 4.320 0.000 0.000 0.295 221 A C -1.497 176.133 177.584 0.076 0.000 1.071 221 A CA -0.757 51.295 52.037 0.026 0.000 0.685 221 A CB 2.186 21.219 19.000 0.055 0.000 1.285 221 A HN 0.057 nan 8.150 nan 0.000 0.405 222 V N 2.106 122.064 119.914 0.072 0.000 2.612 222 V HA 0.673 4.794 4.120 0.000 0.000 0.301 222 V C -0.574 175.475 176.094 -0.075 0.000 1.046 222 V CA -0.723 61.583 62.300 0.009 0.000 0.946 222 V CB 1.393 33.192 31.823 -0.040 0.000 1.003 222 V HN 1.083 nan 8.190 nan 0.000 0.459 223 L N 7.109 128.178 121.223 -0.257 0.000 2.305 223 L HA 0.553 4.894 4.340 0.000 0.000 0.281 223 L C -0.524 175.978 176.870 -0.612 0.000 1.085 223 L CA 0.500 54.966 54.840 -0.623 0.000 0.813 223 L CB 1.365 42.962 42.059 -0.769 0.000 1.157 223 L HN 0.483 nan 8.230 nan 0.000 0.436 224 V N 6.034 125.506 119.914 -0.737 0.000 2.384 224 V HA 0.406 4.526 4.120 0.000 0.000 0.287 224 V C -0.516 175.189 176.094 -0.650 0.000 1.020 224 V CA -0.417 61.462 62.300 -0.701 0.000 0.850 224 V CB 1.025 32.282 31.823 -0.943 0.000 0.987 224 V HN 0.483 nan 8.190 nan 0.000 0.436 225 F N 2.685 122.449 119.950 -0.310 0.000 2.415 225 F HA 0.463 4.990 4.527 0.000 0.000 0.348 225 F C 0.712 176.476 175.800 -0.060 0.000 1.119 225 F CA -1.020 56.865 58.000 -0.192 0.000 1.069 225 F CB 0.958 39.857 39.000 -0.168 0.000 1.124 225 F HN 0.369 nan 8.300 nan 0.000 0.472 226 C N 2.719 122.137 119.300 0.196 0.000 2.593 226 C HA 0.623 5.084 4.460 0.000 0.000 0.409 226 C C 1.079 176.210 174.990 0.234 0.000 1.304 226 C CA -0.477 58.660 59.018 0.198 0.000 2.007 226 C CB -0.246 27.599 27.740 0.174 0.000 2.614 226 C HN 0.992 nan 8.230 nan 0.000 0.585 227 G N 1.061 110.014 108.800 0.255 0.000 2.601 227 G HA2 0.531 4.491 3.960 0.000 0.000 0.317 227 G HA3 0.531 4.491 3.960 0.000 0.000 0.317 227 G C 0.759 175.854 174.900 0.325 0.000 1.246 227 G CA 0.165 45.450 45.100 0.307 0.000 1.012 227 G HN 0.928 nan 8.290 nan 0.000 0.494 228 A N -0.534 122.548 122.820 0.436 0.000 2.019 228 A HA 0.009 4.330 4.320 0.000 0.000 0.219 228 A C 2.171 180.033 177.584 0.464 0.000 1.164 228 A CA 1.002 53.359 52.037 0.533 0.000 0.644 228 A CB -0.331 19.149 19.000 0.800 0.000 0.805 228 A HN 0.457 nan 8.150 nan 0.000 0.449 229 I N -0.240 120.556 120.570 0.377 0.000 2.394 229 I HA -0.201 3.969 4.170 0.000 0.000 0.251 229 I C 2.856 179.088 176.117 0.192 0.000 1.136 229 I CA 1.253 62.708 61.300 0.258 0.000 1.425 229 I CB -1.462 36.682 38.000 0.240 0.000 1.079 229 I HN 0.376 nan 8.210 nan 0.000 0.425 230 A N 0.840 123.785 122.820 0.207 0.000 1.877 230 A HA -0.199 4.121 4.320 0.000 0.000 0.216 230 A C 2.424 180.085 177.584 0.130 0.000 1.186 230 A CA 2.432 54.563 52.037 0.157 0.000 0.620 230 A CB -1.059 18.036 19.000 0.158 0.000 0.822 230 A HN 0.398 nan 8.150 nan 0.000 0.443 231 T N 0.164 114.827 114.554 0.181 0.000 2.684 231 T HA -0.178 4.172 4.350 0.000 0.000 0.267 231 T C 1.841 176.652 174.700 0.185 0.000 1.036 231 T CA 1.635 63.849 62.100 0.189 0.000 1.148 231 T CB -0.432 68.588 68.868 0.253 0.000 0.863 231 T HN 0.295 nan 8.240 nan 0.000 0.436 232 L N 1.005 122.308 121.223 0.135 0.000 1.994 232 L HA 0.044 4.384 4.340 0.000 0.000 0.208 232 L C 2.573 179.415 176.870 -0.047 0.000 1.071 232 L CA 1.452 56.196 54.840 -0.162 0.000 0.745 232 L CB -0.962 40.705 42.059 -0.655 0.000 0.892 232 L HN 0.116 nan 8.230 nan 0.000 0.431 233 V N -0.472 119.462 119.914 0.033 0.000 2.490 233 V HA -0.226 3.894 4.120 0.000 0.000 0.250 233 V C 2.330 178.419 176.094 -0.007 0.000 1.061 233 V CA 2.159 64.488 62.300 0.048 0.000 1.064 233 V CB -0.562 31.165 31.823 -0.160 0.000 0.670 233 V HN 0.839 nan 8.190 nan 0.000 0.461 234 T N -2.691 111.862 114.554 -0.002 0.000 3.129 234 T HA 0.272 4.622 4.350 0.000 0.000 0.251 234 T C 1.375 176.081 174.700 0.009 0.000 1.117 234 T CA 0.638 62.734 62.100 -0.006 0.000 1.034 234 T CB 0.067 68.932 68.868 -0.006 0.000 0.968 234 T HN 1.331 nan 8.240 nan 0.000 0.526 235 G N 0.799 109.612 108.800 0.022 0.000 2.246 235 G HA2 0.140 4.100 3.960 0.000 0.000 0.273 235 G HA3 0.140 4.100 3.960 0.000 0.000 0.273 235 G C 0.972 175.893 174.900 0.036 0.000 1.055 235 G CA 0.212 45.329 45.100 0.029 0.000 0.851 235 G HN 1.801 nan 8.290 nan 0.000 0.500 236 G N -1.651 107.182 108.800 0.054 0.000 2.141 236 G HA2 -0.264 3.696 3.960 0.000 0.000 0.242 236 G HA3 -0.264 3.696 3.960 0.000 0.000 0.242 236 G C 0.812 175.719 174.900 0.011 0.000 0.982 236 G CA 1.061 46.186 45.100 0.042 0.000 0.662 236 G HN 0.966 nan 8.290 nan 0.000 0.527 237 Q N -0.833 118.969 119.800 0.004 0.000 2.451 237 Q HA 0.323 4.663 4.340 0.000 0.000 0.206 237 Q C 0.494 176.476 176.000 -0.031 0.000 0.947 237 Q CA 0.842 56.633 55.803 -0.019 0.000 0.937 237 Q CB 0.819 29.540 28.738 -0.028 0.000 1.025 237 Q HN 0.463 nan 8.270 nan 0.000 0.511 238 V N 1.126 121.035 119.914 -0.008 0.000 2.531 238 V HA 0.226 4.346 4.120 0.000 0.000 0.301 238 V C -0.430 175.673 176.094 0.016 0.000 1.034 238 V CA -1.067 61.231 62.300 -0.004 0.000 0.865 238 V CB 1.975 33.808 31.823 0.017 0.000 0.995 238 V HN -0.005 nan 8.190 nan 0.000 0.424 239 K N 3.062 123.466 120.400 0.007 0.000 2.270 239 K HA 0.673 4.993 4.320 0.000 0.000 0.276 239 K C -0.020 176.600 176.600 0.035 0.000 1.023 239 K CA -0.251 56.035 56.287 -0.002 0.000 0.955 239 K CB 1.154 33.648 32.500 -0.011 0.000 0.975 239 K HN 0.875 nan 8.250 nan 0.000 0.471 240 A N 6.457 129.282 122.820 0.009 0.000 2.412 240 A HA 0.364 4.684 4.320 0.000 0.000 0.334 240 A C -2.375 175.215 177.584 0.009 0.000 1.419 240 A CA -1.586 50.488 52.037 0.062 0.000 0.930 240 A CB 0.152 19.225 19.000 0.123 0.000 1.149 240 A HN 0.589 nan 8.150 nan 0.000 0.515 241 P HA 0.297 nan 4.420 nan 0.000 0.277 241 P C -0.464 176.846 177.300 0.017 0.000 1.240 241 P CA -0.386 62.712 63.100 -0.003 0.000 0.798 241 P CB 0.976 32.688 31.700 0.019 0.000 0.979 242 R N 1.736 122.241 120.500 0.009 0.000 2.539 242 R HA 0.342 4.682 4.340 0.000 0.000 0.275 242 R C 0.602 176.936 176.300 0.056 0.000 1.077 242 R CA -0.154 55.956 56.100 0.017 0.000 1.097 242 R CB 0.293 30.677 30.300 0.140 0.000 1.018 242 R HN 0.742 nan 8.270 nan 0.000 0.483 243 H N 0.307 119.231 119.070 -0.243 0.000 2.990 243 H HA 0.431 4.987 4.556 0.000 0.000 0.343 243 H C -0.887 174.263 175.328 -0.295 0.000 1.270 243 H CA -0.941 54.947 56.048 -0.267 0.000 1.118 243 H CB 1.859 31.322 29.762 -0.499 0.000 1.861 243 H HN 0.881 nan 8.280 nan 0.000 0.544 244 H N -1.262 117.772 119.070 -0.061 0.000 2.933 244 H HA 0.596 5.152 4.556 0.000 0.000 0.310 244 H C -1.709 173.632 175.328 0.021 0.000 1.351 244 H CA -1.007 54.991 56.048 -0.083 0.000 1.137 244 H CB 1.644 31.247 29.762 -0.266 0.000 1.853 244 H HN 0.367 nan 8.280 nan 0.000 0.539 245 V N 1.005 121.070 119.914 0.251 0.000 2.409 245 V HA 0.531 4.651 4.120 0.000 0.000 0.291 245 V C 0.575 176.786 176.094 0.196 0.000 1.020 245 V CA -0.501 61.894 62.300 0.158 0.000 0.848 245 V CB 0.766 32.614 31.823 0.043 0.000 0.990 245 V HN 0.957 nan 8.190 nan 0.000 0.430 246 A N 3.947 126.900 122.820 0.220 0.000 2.371 246 A HA 0.832 5.152 4.320 0.000 0.000 0.257 246 A C 0.424 178.183 177.584 0.291 0.000 1.089 246 A CA 0.160 52.335 52.037 0.230 0.000 0.794 246 A CB 0.659 19.803 19.000 0.240 0.000 1.029 246 A HN 1.333 nan 8.150 nan 0.000 0.488 247 A N 2.864 125.801 122.820 0.196 0.000 2.306 247 A HA 0.838 5.158 4.320 0.000 0.000 0.330 247 A C -2.189 175.365 177.584 -0.051 0.000 1.146 247 A CA -1.557 50.527 52.037 0.077 0.000 0.827 247 A CB 0.308 19.297 19.000 -0.018 0.000 1.178 247 A HN 0.732 nan 8.150 nan 0.000 0.490 254 A N 1.799 124.599 122.820 -0.034 0.000 2.545 254 A HA 0.496 4.817 4.320 0.000 0.000 0.253 254 A C 1.251 178.836 177.584 0.002 0.000 1.074 254 A CA 0.960 52.993 52.037 -0.007 0.000 0.760 254 A CB -1.186 17.814 19.000 0.001 0.000 1.005 254 A HN 2.426 nan 8.150 nan 0.000 0.506 255 G N 1.679 110.491 108.800 0.019 0.000 2.132 255 G HA2 -0.174 3.786 3.960 0.000 0.000 0.228 255 G HA3 -0.174 3.786 3.960 0.000 0.000 0.228 255 G C 0.678 175.605 174.900 0.045 0.000 1.000 255 G CA 0.760 45.883 45.100 0.039 0.000 0.693 255 G HN 2.057 nan 8.290 nan 0.000 0.515 256 S N -0.433 115.279 115.700 0.020 0.000 2.597 256 S HA 0.540 5.010 4.470 0.000 0.000 0.224 256 S C 1.183 175.808 174.600 0.042 0.000 0.955 256 S CA 0.828 59.044 58.200 0.027 0.000 0.933 256 S CB 0.334 63.485 63.200 -0.081 0.000 0.788 256 S HN 1.893 nan 8.310 nan 0.000 0.488 257 S N 1.855 117.586 115.700 0.051 0.000 2.584 257 S HA 0.552 5.023 4.470 0.000 0.000 0.270 257 S C 0.013 174.655 174.600 0.070 0.000 1.346 257 S CA -0.754 57.470 58.200 0.041 0.000 1.018 257 S CB 0.553 63.812 63.200 0.097 0.000 0.899 257 S HN 0.846 nan 8.310 nan 0.000 0.542 258 R N -0.397 120.145 120.500 0.070 0.000 2.728 258 R HA 0.647 4.987 4.340 0.000 0.000 0.274 258 R C -1.364 175.068 176.300 0.221 0.000 1.030 258 R CA -0.766 55.408 56.100 0.123 0.000 0.876 258 R CB 0.813 31.155 30.300 0.069 0.000 1.259 258 R HN 0.787 nan 8.270 nan 0.000 0.468 259 T N -1.538 113.134 114.554 0.196 0.000 2.916 259 T HA 0.731 5.081 4.350 0.000 0.000 0.292 259 T C -0.495 174.236 174.700 0.051 0.000 1.064 259 T CA -0.515 61.660 62.100 0.125 0.000 1.011 259 T CB 1.778 70.670 68.868 0.039 0.000 1.152 259 T HN 0.881 nan 8.240 nan 0.000 0.510 260 S N 0.241 115.891 115.700 -0.084 0.000 2.564 260 S HA 0.745 5.215 4.470 0.000 0.000 0.274 260 S C -1.061 173.449 174.600 -0.151 0.000 1.124 260 S CA -0.906 57.282 58.200 -0.020 0.000 0.869 260 S CB 1.741 65.027 63.200 0.142 0.000 1.105 260 S HN 0.786 nan 8.310 nan 0.000 0.472 261 S N 1.201 116.950 115.700 0.082 0.000 2.640 261 S HA 0.602 5.072 4.470 0.000 0.000 0.320 261 S C -0.943 173.745 174.600 0.146 0.000 1.097 261 S CA -0.610 57.755 58.200 0.274 0.000 1.092 261 S CB 1.159 64.677 63.200 0.530 0.000 0.988 261 S HN 0.681 nan 8.310 nan 0.000 0.470 262 V N 4.491 124.457 119.914 0.087 0.000 2.378 262 V HA 0.477 4.597 4.120 0.000 0.000 0.288 262 V C -0.978 174.983 176.094 -0.222 0.000 1.016 262 V CA -0.645 61.578 62.300 -0.128 0.000 0.840 262 V CB 0.962 32.648 31.823 -0.229 0.000 0.994 262 V HN 0.833 nan 8.190 nan 0.000 0.431 263 F N 6.247 125.991 119.950 -0.343 0.000 2.375 263 F HA 0.680 5.207 4.527 0.000 0.000 0.361 263 F C -0.712 174.920 175.800 -0.281 0.000 1.117 263 F CA -1.002 56.842 58.000 -0.260 0.000 1.037 263 F CB 0.874 39.753 39.000 -0.201 0.000 1.192 263 F HN 0.365 nan 8.300 nan 0.000 0.452 264 F N 6.942 126.737 119.950 -0.258 0.000 2.404 264 F HA 0.356 4.883 4.527 0.001 0.000 0.358 264 F C -0.297 175.362 175.800 -0.235 0.000 1.120 264 F CA -0.872 57.044 58.000 -0.140 0.000 1.144 264 F CB 1.049 39.965 39.000 -0.141 0.000 1.133 264 F HN 0.261 nan 8.300 nan 0.000 0.495 265 L N 6.173 127.509 121.223 0.189 0.000 2.282 265 L HA 0.421 4.761 4.340 0.000 0.000 0.287 265 L C -0.338 176.534 176.870 0.005 0.000 1.075 265 L CA -0.016 54.906 54.840 0.137 0.000 0.839 265 L CB -0.267 41.930 42.059 0.231 0.000 1.219 265 L HN 0.516 nan 8.230 nan 0.000 0.434 266 R N 6.340 126.765 120.500 -0.125 0.000 2.514 266 R HA 0.564 4.904 4.340 0.000 0.000 0.301 266 R C -2.462 173.653 176.300 -0.309 0.000 0.962 266 R CA -1.899 54.074 56.100 -0.211 0.000 0.882 266 R CB 1.180 31.292 30.300 -0.314 0.000 1.143 266 R HN 0.423 nan 8.270 nan 0.000 0.452 267 P HA -0.028 nan 4.420 nan 0.000 0.272 267 P C -0.817 176.336 177.300 -0.246 0.000 1.240 267 P CA -0.413 62.389 63.100 -0.496 0.000 0.791 267 P CB 0.545 31.902 31.700 -0.573 0.000 0.978 268 N N -0.023 118.631 118.700 -0.077 0.000 2.416 268 N HA 0.032 4.772 4.740 0.000 0.000 0.246 268 N C 1.605 177.233 175.510 0.196 0.000 1.260 268 N CA 0.081 53.192 53.050 0.103 0.000 0.897 268 N CB 0.218 38.782 38.487 0.129 0.000 1.110 268 N HN 0.425 nan 8.380 nan 0.000 0.439 269 A N 1.299 124.264 122.820 0.241 0.000 1.948 269 A HA -0.216 4.104 4.320 0.000 0.000 0.220 269 A C 1.259 179.028 177.584 0.307 0.000 1.177 269 A CA 1.960 54.175 52.037 0.297 0.000 0.636 269 A CB -0.338 18.766 19.000 0.173 0.000 0.815 269 A HN 0.798 nan 8.150 nan 0.000 0.449 270 D N -1.623 118.923 120.400 0.243 0.000 2.328 270 D HA 0.023 4.663 4.640 0.000 0.000 0.221 270 D C 0.361 176.814 176.300 0.254 0.000 1.072 270 D CA -0.673 53.446 54.000 0.199 0.000 0.850 270 D CB -0.788 40.095 40.800 0.138 0.000 0.922 270 D HN 0.266 nan 8.370 nan 0.000 0.516 271 F N 2.384 122.475 119.950 0.235 0.000 2.612 271 F HA 0.225 4.752 4.527 0.001 0.000 0.389 271 F C -0.274 175.717 175.800 0.318 0.000 1.055 271 F CA 0.015 58.194 58.000 0.297 0.000 1.232 271 F CB 0.383 39.592 39.000 0.348 0.000 1.044 271 F HN -0.255 nan 8.300 nan 0.000 0.560 272 T N 8.382 122.658 114.554 -0.463 0.000 2.856 272 T HA 0.649 5.000 4.350 0.000 0.000 0.283 272 T C -0.946 173.398 174.700 -0.592 0.000 1.008 272 T CA -0.223 61.591 62.100 -0.476 0.000 0.997 272 T CB 1.047 69.785 68.868 -0.216 0.000 0.992 272 T HN 0.486 nan 8.240 nan 0.000 0.454 273 F N -0.728 118.907 119.950 -0.525 0.000 2.643 273 F HA 0.803 5.331 4.527 0.002 0.000 0.314 273 F C -0.148 175.513 175.800 -0.232 0.000 1.096 273 F CA -1.385 56.380 58.000 -0.392 0.000 0.953 273 F CB 1.143 39.878 39.000 -0.442 0.000 1.345 273 F HN 0.425 nan 8.300 nan 0.000 0.468 274 S N 0.874 116.590 115.700 0.027 0.000 2.499 274 S HA 0.349 4.820 4.470 0.000 0.000 0.275 274 S C 0.666 175.304 174.600 0.063 0.000 1.257 274 S CA -0.513 57.675 58.200 -0.021 0.000 1.050 274 S CB 0.986 64.190 63.200 0.007 0.000 0.937 274 S HN 0.611 nan 8.310 nan 0.000 0.490 275 V N 7.671 127.555 119.914 -0.051 0.000 2.307 275 V HA -0.026 4.094 4.120 0.000 0.000 0.245 275 V C -0.712 175.406 176.094 0.040 0.000 1.045 275 V CA 1.386 63.692 62.300 0.011 0.000 1.024 275 V CB -1.458 30.333 31.823 -0.052 0.000 0.651 275 V HN 0.722 nan 8.190 nan 0.000 0.449 276 P HA -0.157 nan 4.420 nan 0.000 0.216 276 P C 1.928 179.250 177.300 0.036 0.000 1.150 276 P CA 1.279 64.393 63.100 0.024 0.000 0.837 276 P CB -0.045 31.661 31.700 0.010 0.000 0.786 277 L N -0.133 121.114 121.223 0.039 0.000 2.056 277 L HA -0.012 4.329 4.340 0.000 0.000 0.207 277 L C 2.412 179.316 176.870 0.056 0.000 1.078 277 L CA 1.851 56.716 54.840 0.042 0.000 0.749 277 L CB -1.525 40.555 42.059 0.036 0.000 0.901 277 L HN -0.108 nan 8.230 nan 0.000 0.433 278 A N -0.291 122.559 122.820 0.050 0.000 1.908 278 A HA -0.243 4.077 4.320 0.000 0.000 0.218 278 A C 2.405 180.086 177.584 0.161 0.000 1.181 278 A CA 1.915 53.963 52.037 0.018 0.000 0.627 278 A CB -0.563 18.355 19.000 -0.138 0.000 0.818 278 A HN 0.493 nan 8.150 nan 0.000 0.445 279 R N -0.320 120.244 120.500 0.106 0.000 2.120 279 R HA -0.103 4.237 4.340 0.000 0.000 0.234 279 R C 1.932 178.277 176.300 0.075 0.000 1.123 279 R CA 1.448 57.607 56.100 0.098 0.000 0.975 279 R CB -0.243 30.097 30.300 0.067 0.000 0.866 279 R HN 0.674 nan 8.270 nan 0.000 0.446 280 E N -0.265 119.974 120.200 0.066 0.000 2.274 280 E HA -0.127 4.223 4.350 0.000 0.000 0.194 280 E C 1.179 177.802 176.600 0.038 0.000 0.996 280 E CA 1.083 57.508 56.400 0.042 0.000 0.840 280 E CB 0.161 29.882 29.700 0.034 0.000 0.772 280 E HN 0.525 nan 8.360 nan 0.000 0.491 281 C N -2.142 117.204 119.300 0.076 0.000 2.760 281 C HA 0.720 5.180 4.460 0.000 0.000 0.293 281 C C 1.374 176.316 174.990 -0.081 0.000 1.383 281 C CA -0.191 58.844 59.018 0.029 0.000 1.771 281 C CB -0.226 27.558 27.740 0.075 0.000 2.353 281 C HN 0.396 nan 8.230 nan 0.000 0.578 282 G N 0.087 108.843 108.800 -0.073 0.000 2.260 282 G HA2 -0.106 3.854 3.960 0.000 0.000 0.179 282 G HA3 -0.106 3.854 3.960 0.000 0.000 0.179 282 G C -0.358 174.403 174.900 -0.231 0.000 1.002 282 G CA -0.455 44.528 45.100 -0.194 0.000 0.677 282 G HN 0.417 nan 8.290 nan 0.000 0.486 283 F N 1.958 121.890 119.950 -0.029 0.000 2.438 283 F HA 0.466 4.993 4.527 0.001 0.000 0.356 283 F C 0.767 176.593 175.800 0.044 0.000 1.099 283 F CA -0.445 57.551 58.000 -0.007 0.000 1.185 283 F CB 1.207 40.096 39.000 -0.185 0.000 1.115 283 F HN -0.046 nan 8.300 nan 0.000 0.526 284 D N 3.978 124.526 120.400 0.246 0.000 2.994 284 D HA 0.101 4.741 4.640 0.000 0.000 0.240 284 D C -0.339 176.104 176.300 0.238 0.000 1.195 284 D CA -0.098 54.017 54.000 0.192 0.000 0.957 284 D CB -0.214 40.672 40.800 0.144 0.000 1.105 284 D HN 0.215 nan 8.370 nan 0.000 0.477 285 V N -0.330 119.725 119.914 0.235 0.000 2.775 285 V HA 0.418 4.538 4.120 0.000 0.000 0.299 285 V C 0.566 176.759 176.094 0.166 0.000 1.062 285 V CA -0.587 61.859 62.300 0.242 0.000 1.063 285 V CB 1.425 33.354 31.823 0.178 0.000 0.994 285 V HN 0.309 nan 8.190 nan 0.000 0.483 286 S N 4.509 120.308 115.700 0.165 0.000 2.257 286 S HA 0.629 5.100 4.470 0.000 0.000 0.191 286 S C -0.621 174.033 174.600 0.090 0.000 1.386 286 S CA -0.578 57.685 58.200 0.105 0.000 1.233 286 S CB -0.607 62.647 63.200 0.089 0.000 1.138 286 S HN 0.673 nan 8.310 nan 0.000 0.483 287 L N 1.644 122.914 121.223 0.078 0.000 2.349 287 L HA 0.542 4.882 4.340 0.000 0.000 0.278 287 L C -0.388 176.489 176.870 0.013 0.000 0.996 287 L CA -0.744 54.123 54.840 0.046 0.000 0.825 287 L CB 1.592 43.679 42.059 0.047 0.000 1.243 287 L HN 0.282 nan 8.230 nan 0.000 0.412 288 D N 1.974 122.373 120.400 -0.001 0.000 2.341 288 D HA 0.542 5.182 4.640 0.000 0.000 0.245 288 D C 0.573 176.855 176.300 -0.030 0.000 1.106 288 D CA 1.367 55.360 54.000 -0.010 0.000 0.905 288 D CB 1.323 42.117 40.800 -0.010 0.000 1.202 288 D HN 0.765 nan 8.370 nan 0.000 0.426 289 G N 2.720 111.502 108.800 -0.030 0.000 2.760 289 G HA2 -0.197 3.764 3.960 0.000 0.000 0.246 289 G HA3 -0.197 3.764 3.960 0.000 0.000 0.246 289 G C 0.428 175.293 174.900 -0.060 0.000 1.359 289 G CA -0.083 44.990 45.100 -0.044 0.000 0.861 289 G HN 0.498 nan 8.290 nan 0.000 0.541 290 E N -0.339 119.818 120.200 -0.072 0.000 2.364 290 E HA 0.186 4.537 4.350 0.000 0.000 0.196 290 E C 1.623 178.147 176.600 -0.127 0.000 0.990 290 E CA 1.566 57.919 56.400 -0.078 0.000 0.886 290 E CB 0.426 30.090 29.700 -0.059 0.000 0.866 290 E HN 1.094 nan 8.360 nan 0.000 0.493 291 T N -1.893 112.556 114.554 -0.175 0.000 2.906 291 T HA 0.836 5.186 4.350 0.000 0.000 0.295 291 T C -0.589 173.883 174.700 -0.380 0.000 1.075 291 T CA -0.673 61.253 62.100 -0.290 0.000 1.005 291 T CB 2.592 71.318 68.868 -0.236 0.000 1.136 291 T HN 0.014 nan 8.240 nan 0.000 0.498 292 A N 1.232 123.648 122.820 -0.674 0.000 2.609 292 A HA 0.895 5.215 4.320 0.000 0.000 0.291 292 A C 0.067 177.180 177.584 -0.785 0.000 1.096 292 A CA -0.582 51.060 52.037 -0.658 0.000 0.684 292 A CB 1.177 19.799 19.000 -0.630 0.000 1.282 292 A HN 1.526 nan 8.150 nan 0.000 0.412 293 T N -2.029 112.335 114.554 -0.317 0.000 2.936 293 T HA 0.506 4.856 4.350 0.000 0.000 0.282 293 T C 0.890 175.769 174.700 0.299 0.000 1.003 293 T CA 0.030 62.098 62.100 -0.053 0.000 1.005 293 T CB 0.583 69.479 68.868 0.046 0.000 1.097 293 T HN 1.033 nan 8.240 nan 0.000 0.532 294 F N 0.824 120.987 119.950 0.355 0.000 2.091 294 F HA -0.130 4.397 4.527 -0.000 0.000 0.299 294 F C 2.793 178.766 175.800 0.289 0.000 1.103 294 F CA 2.214 60.502 58.000 0.480 0.000 1.228 294 F CB -0.330 38.963 39.000 0.488 0.000 0.984 294 F HN 0.822 nan 8.300 nan 0.000 0.477 295 Q N 0.107 120.028 119.800 0.202 0.000 2.096 295 Q HA -0.240 4.101 4.340 0.000 0.000 0.204 295 Q C 1.841 177.822 176.000 -0.032 0.000 0.982 295 Q CA 2.052 57.854 55.803 -0.002 0.000 0.850 295 Q CB -0.313 28.456 28.738 0.053 0.000 0.901 295 Q HN 0.408 nan 8.270 nan 0.000 0.422 296 D N -0.373 120.050 120.400 0.039 0.000 2.123 296 D HA -0.186 4.454 4.640 0.000 0.000 0.196 296 D C 1.324 177.689 176.300 0.108 0.000 0.992 296 D CA 1.141 55.168 54.000 0.045 0.000 0.833 296 D CB -0.446 40.368 40.800 0.024 0.000 0.954 296 D HN 0.458 nan 8.370 nan 0.000 0.455 297 W N 0.898 122.171 121.300 -0.045 0.000 2.408 297 W HA -0.005 4.655 4.660 -0.000 0.000 0.311 297 W C 2.093 178.518 176.519 -0.157 0.000 1.190 297 W CA 0.453 57.777 57.345 -0.035 0.000 1.321 297 W CB -0.677 28.817 29.460 0.057 0.000 1.143 297 W HN -0.114 nan 8.180 nan 0.000 0.501 298 I N 0.212 120.471 120.570 -0.519 0.000 3.030 298 I HA 0.273 4.443 4.170 0.000 0.000 0.270 298 I C 1.306 177.150 176.117 -0.455 0.000 1.211 298 I CA 1.514 62.361 61.300 -0.756 0.000 1.479 298 I CB -0.527 36.849 38.000 -1.040 0.000 1.105 298 I HN 0.233 nan 8.210 nan 0.000 0.447 299 G N -0.628 107.981 108.800 -0.319 0.000 2.500 299 G HA2 -0.106 3.855 3.960 0.000 0.000 0.209 299 G HA3 -0.106 3.855 3.960 0.000 0.000 0.209 299 G C 0.587 175.366 174.900 -0.202 0.000 1.283 299 G CA -0.376 44.597 45.100 -0.211 0.000 0.960 299 G HN 0.437 nan 8.290 nan 0.000 0.528 300 G N -0.425 108.288 108.800 -0.145 0.000 3.042 300 G HA2 0.406 4.367 3.960 0.000 0.000 0.212 300 G HA3 0.406 4.367 3.960 0.000 0.000 0.212 300 G C 0.405 175.235 174.900 -0.118 0.000 1.166 300 G CA 1.011 46.043 45.100 -0.114 0.000 0.767 300 G HN 0.760 nan 8.290 nan 0.000 0.546 301 N N -0.965 117.650 118.700 -0.142 0.000 2.296 301 N HA 0.433 5.174 4.740 0.000 0.000 0.294 301 N C -1.179 174.255 175.510 -0.126 0.000 1.033 301 N CA -0.728 52.263 53.050 -0.098 0.000 0.839 301 N CB 1.366 39.818 38.487 -0.060 0.000 1.395 301 N HN 0.023 nan 8.380 nan 0.000 0.479 302 Y N 0.983 121.283 120.300 0.001 0.000 2.702 302 Y HA 0.116 4.667 4.550 0.001 0.000 0.336 302 Y C 0.257 176.112 175.900 -0.075 0.000 1.235 302 Y CA 0.222 58.333 58.100 0.018 0.000 1.492 302 Y CB 0.487 38.952 38.460 0.009 0.000 1.308 302 Y HN 0.122 nan 8.280 nan 0.000 0.589 303 V N 4.662 124.603 119.914 0.045 0.000 2.409 303 V HA 0.210 4.330 4.120 0.000 0.000 0.291 303 V C 0.180 176.225 176.094 -0.080 0.000 1.020 303 V CA -0.962 61.293 62.300 -0.075 0.000 0.848 303 V CB 1.581 33.301 31.823 -0.172 0.000 0.990 303 V HN 0.837 nan 8.190 nan 0.000 0.430 304 N N 3.542 122.124 118.700 -0.197 0.000 2.402 304 N HA 0.216 4.957 4.740 0.000 0.000 0.174 304 N C 0.307 175.689 175.510 -0.212 0.000 1.027 304 N CA 0.768 53.603 53.050 -0.358 0.000 0.891 304 N CB 1.043 39.042 38.487 -0.813 0.000 1.016 304 N HN 0.788 nan 8.380 nan 0.000 0.439 305 I N -2.482 117.983 120.570 -0.175 0.000 3.074 305 I HA 0.607 4.777 4.170 0.000 0.000 0.310 305 I C -0.860 175.111 176.117 -0.243 0.000 1.153 305 I CA -1.108 60.108 61.300 -0.139 0.000 0.993 305 I CB 2.722 40.656 38.000 -0.111 0.000 1.237 305 I HN -0.287 nan 8.210 nan 0.000 0.443 306 R N 2.324 122.603 120.500 -0.367 0.000 2.604 306 R HA 0.544 4.884 4.340 0.000 0.000 0.270 306 R C -1.413 174.679 176.300 -0.346 0.000 1.052 306 R CA -0.696 55.137 56.100 -0.444 0.000 0.902 306 R CB 2.313 32.206 30.300 -0.679 0.000 1.233 306 R HN 0.766 nan 8.270 nan 0.000 0.455 307 R N 0.735 121.163 120.500 -0.122 0.000 2.573 307 R HA 0.302 4.642 4.340 0.000 0.000 0.272 307 R C -0.303 176.073 176.300 0.126 0.000 1.009 307 R CA -0.489 55.628 56.100 0.028 0.000 1.059 307 R CB 1.735 32.046 30.300 0.017 0.000 1.112 307 R HN 0.814 nan 8.270 nan 0.000 0.517 308 T N -1.228 113.429 114.554 0.171 0.000 2.926 308 T HA 0.016 4.366 4.350 0.000 0.000 0.307 308 T C 0.660 175.412 174.700 0.087 0.000 1.059 308 T CA -0.496 61.695 62.100 0.151 0.000 1.122 308 T CB 1.120 70.057 68.868 0.115 0.000 0.972 308 T HN 0.427 nan 8.240 nan 0.000 0.545 309 S N 0.920 116.666 115.700 0.076 0.000 2.560 309 S HA 0.125 4.595 4.470 0.000 0.000 0.284 309 S C 1.036 175.657 174.600 0.035 0.000 1.327 309 S CA -0.623 57.606 58.200 0.049 0.000 1.055 309 S CB 0.144 63.372 63.200 0.047 0.000 0.868 309 S HN 0.773 nan 8.310 nan 0.000 0.506 310 K N 2.697 123.112 120.400 0.025 0.000 2.374 310 K HA 0.266 4.586 4.320 0.000 0.000 0.196 310 K C 0.799 177.408 176.600 0.015 0.000 1.023 310 K CA -0.026 56.272 56.287 0.018 0.000 1.103 310 K CB 0.245 32.752 32.500 0.012 0.000 0.848 310 K HN 0.567 nan 8.250 nan 0.000 0.528 311 A N 0.000 122.830 122.820 0.016 0.000 2.254 311 A HA 0.000 4.320 4.320 0.000 0.000 0.244 311 A CA 0.000 52.045 52.037 0.013 0.000 0.836 311 A CB 0.000 19.009 19.000 0.015 0.000 0.831 311 A HN 0.000 nan 8.150 nan 0.000 0.486