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 1jdi_1_E DATA FIRST_RESID 1 DATA SEQUENCE MLEDLKRQVL EANLALPKHN LVTLTWGNVS AVDRERGVFV IKPSGVDYSI DATA SEQUENCE MTADDMVVVS IETGEVVEGA KKPSSDTPTH RLLYQAFPSI GGIVHTHSRH DATA SEQUENCE ATIWAQAGQS IPATGTTHAD YFYGTIPCTR KMTDAEINGE YEWETGNVIV DATA SEQUENCE ETFEKQGIDA AQMPGVLVHS HGPFAWGKNA EDAVHNAIVL EEVAYMGIFC DATA SEQUENCE RQLAPQLPDM QQTLLNKHYL RKH 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 0.000 176.292 176.300 -0.014 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.016 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 2 L N 1.132 122.347 121.223 -0.013 0.000 2.869 2 L HA 0.396 4.736 4.340 -0.000 0.000 0.320 2 L C 0.642 177.510 176.870 -0.003 0.000 1.306 2 L CA -0.047 54.788 54.840 -0.009 0.000 0.731 2 L CB 0.889 42.940 42.059 -0.013 0.000 1.123 2 L HN -0.021 nan 8.230 nan 0.000 0.553 3 E N 0.144 120.342 120.200 -0.002 0.000 2.113 3 E HA -0.306 4.044 4.350 -0.000 0.000 0.210 3 E C 1.577 178.181 176.600 0.007 0.000 1.040 3 E CA 2.157 58.558 56.400 0.002 0.000 0.847 3 E CB 0.002 29.703 29.700 0.002 0.000 0.755 3 E HN 0.550 nan 8.360 nan 0.000 0.459 4 D N -0.267 120.137 120.400 0.007 0.000 2.097 4 D HA -0.109 4.531 4.640 -0.000 0.000 0.195 4 D C 1.891 178.200 176.300 0.015 0.000 0.989 4 D CA 0.762 54.769 54.000 0.010 0.000 0.827 4 D CB -0.171 40.634 40.800 0.008 0.000 0.966 4 D HN 0.124 nan 8.370 nan 0.000 0.456 5 L N 0.148 121.379 121.223 0.013 0.000 2.042 5 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 5 L C 2.318 179.205 176.870 0.027 0.000 1.076 5 L CA 1.370 56.223 54.840 0.021 0.000 0.749 5 L CB -0.243 41.825 42.059 0.015 0.000 0.893 5 L HN 0.107 nan 8.230 nan 0.000 0.432 6 K N -0.987 119.424 120.400 0.018 0.000 2.103 6 K HA -0.206 4.114 4.320 -0.000 0.000 0.207 6 K C 2.217 178.834 176.600 0.029 0.000 1.048 6 K CA 0.799 57.098 56.287 0.020 0.000 0.930 6 K CB -0.152 32.354 32.500 0.009 0.000 0.716 6 K HN 0.151 nan 8.250 nan 0.000 0.444 7 R N 1.739 122.254 120.500 0.026 0.000 2.073 7 R HA -0.111 4.229 4.340 -0.000 0.000 0.234 7 R C 2.114 178.437 176.300 0.039 0.000 1.134 7 R CA 1.603 57.721 56.100 0.030 0.000 0.952 7 R CB -0.350 29.964 30.300 0.024 0.000 0.850 7 R HN 0.373 nan 8.270 nan 0.000 0.433 8 Q N -0.347 119.476 119.800 0.038 0.000 2.030 8 Q HA -0.121 4.219 4.340 -0.000 0.000 0.204 8 Q C 2.128 178.164 176.000 0.060 0.000 0.986 8 Q CA 1.848 57.678 55.803 0.044 0.000 0.843 8 Q CB -0.161 28.600 28.738 0.039 0.000 0.904 8 Q HN 0.124 nan 8.270 nan 0.000 0.420 9 V N 1.627 121.581 119.914 0.067 0.000 2.407 9 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 9 V C 2.189 178.337 176.094 0.090 0.000 1.055 9 V CA 1.254 63.606 62.300 0.087 0.000 1.049 9 V CB -0.702 31.173 31.823 0.087 0.000 0.662 9 V HN 0.433 nan 8.190 nan 0.000 0.455 10 L N 0.627 121.895 121.223 0.073 0.000 2.017 10 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 10 L C 2.495 179.422 176.870 0.094 0.000 1.073 10 L CA 2.186 57.073 54.840 0.079 0.000 0.745 10 L CB -0.886 41.208 42.059 0.058 0.000 0.894 10 L HN 0.445 nan 8.230 nan 0.000 0.432 11 E N 0.061 120.307 120.200 0.077 0.000 2.110 11 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 11 E C 2.192 178.845 176.600 0.088 0.000 0.988 11 E CA 1.156 57.602 56.400 0.077 0.000 0.804 11 E CB -0.103 29.633 29.700 0.061 0.000 0.745 11 E HN 0.647 nan 8.360 nan 0.000 0.458 12 A N 2.193 125.067 122.820 0.089 0.000 1.865 12 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 12 A C 1.954 179.608 177.584 0.116 0.000 1.191 12 A CA 1.523 53.615 52.037 0.093 0.000 0.623 12 A CB -0.575 18.483 19.000 0.098 0.000 0.826 12 A HN 0.160 nan 8.150 nan 0.000 0.444 13 N N -0.309 118.485 118.700 0.157 0.000 2.104 13 N HA -0.139 4.601 4.740 -0.000 0.000 0.190 13 N C 1.475 177.118 175.510 0.222 0.000 1.024 13 N CA 1.392 54.590 53.050 0.246 0.000 0.853 13 N CB -0.371 38.290 38.487 0.291 0.000 1.008 13 N HN 0.292 nan 8.380 nan 0.000 0.424 14 L N 1.231 122.562 121.223 0.180 0.000 2.275 14 L HA -0.018 4.322 4.340 -0.000 0.000 0.215 14 L C 2.248 179.124 176.870 0.011 0.000 1.119 14 L CA 0.820 55.728 54.840 0.113 0.000 0.790 14 L CB -0.876 41.252 42.059 0.115 0.000 0.919 14 L HN 0.083 nan 8.230 nan 0.000 0.443 15 A N -1.491 121.363 122.820 0.056 0.000 2.014 15 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 15 A C 2.106 179.746 177.584 0.092 0.000 1.163 15 A CA 0.819 52.924 52.037 0.113 0.000 0.652 15 A CB -0.427 18.652 19.000 0.133 0.000 0.808 15 A HN 0.262 nan 8.150 nan 0.000 0.449 16 L N 0.415 121.617 121.223 -0.036 0.000 1.990 16 L HA -0.133 4.207 4.340 -0.000 0.000 0.213 16 L C -0.184 176.592 176.870 -0.157 0.000 1.072 16 L CA 2.675 57.460 54.840 -0.092 0.000 0.755 16 L CB -1.495 40.481 42.059 -0.139 0.000 0.889 16 L HN 0.291 nan 8.230 nan 0.000 0.432 17 P HA -0.164 nan 4.420 nan 0.000 0.221 17 P C 1.354 178.567 177.300 -0.145 0.000 1.150 17 P CA 1.353 64.283 63.100 -0.282 0.000 0.800 17 P CB 0.033 31.481 31.700 -0.421 0.000 0.787 18 K N -0.639 119.695 120.400 -0.109 0.000 2.097 18 K HA -0.133 4.187 4.320 -0.000 0.000 0.206 18 K C 1.411 177.884 176.600 -0.212 0.000 1.049 18 K CA 1.230 57.438 56.287 -0.131 0.000 0.933 18 K CB -0.516 31.920 32.500 -0.108 0.000 0.717 18 K HN 0.364 nan 8.250 nan 0.000 0.442 19 H N 0.543 119.576 119.070 -0.062 0.000 2.537 19 H HA 0.184 4.740 4.556 -0.000 0.000 0.295 19 H C -0.438 174.864 175.328 -0.043 0.000 1.054 19 H CA -0.239 55.782 56.048 -0.045 0.000 1.156 19 H CB -0.061 29.682 29.762 -0.031 0.000 1.468 19 H HN 0.150 nan 8.280 nan 0.000 0.551 20 N N 0.716 119.419 118.700 0.004 0.000 2.710 20 N HA -0.206 4.534 4.740 -0.000 0.000 0.249 20 N C 0.263 175.794 175.510 0.035 0.000 1.059 20 N CA 0.524 53.574 53.050 -0.001 0.000 0.720 20 N CB -1.206 37.280 38.487 -0.002 0.000 0.983 20 N HN 0.521 nan 8.380 nan 0.000 0.544 21 L N -1.141 120.103 121.223 0.035 0.000 2.607 21 L HA 0.259 4.599 4.340 -0.000 0.000 0.228 21 L C 0.848 177.749 176.870 0.052 0.000 1.123 21 L CA 0.164 55.034 54.840 0.049 0.000 0.890 21 L CB 0.476 42.557 42.059 0.038 0.000 1.103 21 L HN 0.096 nan 8.230 nan 0.000 0.468 22 V N -1.723 118.199 119.914 0.013 0.000 3.258 22 V HA 0.539 4.659 4.120 -0.000 0.000 0.299 22 V C -1.124 174.924 176.094 -0.077 0.000 1.376 22 V CA -0.297 62.025 62.300 0.036 0.000 1.063 22 V CB 2.753 34.595 31.823 0.033 0.000 1.103 22 V HN 0.034 nan 8.190 nan 0.000 0.451 23 T N 2.638 117.075 114.554 -0.196 0.000 2.865 23 T HA 0.718 5.068 4.350 -0.000 0.000 0.294 23 T C -0.059 174.300 174.700 -0.568 0.000 1.119 23 T CA 0.118 61.986 62.100 -0.387 0.000 1.007 23 T CB 1.652 70.216 68.868 -0.507 0.000 1.225 23 T HN 0.905 nan 8.240 nan 0.000 0.515 24 L N -0.012 120.961 121.223 -0.416 0.000 6.032 24 L HA -0.322 4.018 4.340 -0.000 0.000 0.053 24 L C 1.785 178.582 176.870 -0.121 0.000 2.286 24 L CA 1.920 56.562 54.840 -0.330 0.000 1.682 24 L CB -1.509 40.219 42.059 -0.551 0.000 2.737 24 L HN 0.966 nan 8.230 nan 0.000 0.986 25 T N -3.692 110.792 114.554 -0.117 0.000 3.134 25 T HA 0.199 4.549 4.350 -0.000 0.000 0.260 25 T C 0.037 174.877 174.700 0.233 0.000 1.027 25 T CA -0.576 61.556 62.100 0.054 0.000 0.913 25 T CB -0.142 68.726 68.868 0.000 0.000 1.046 25 T HN 0.285 nan 8.240 nan 0.000 0.553 26 W N 2.076 123.424 121.300 0.080 0.000 2.034 26 W HA 0.535 5.195 4.660 -0.000 0.000 0.357 26 W C 1.234 177.778 176.519 0.041 0.000 1.326 26 W CA 0.487 57.809 57.345 -0.039 0.000 1.318 26 W CB -0.820 28.535 29.460 -0.174 0.000 1.193 26 W HN 0.712 nan 8.180 nan 0.000 0.620 27 G N 1.783 110.676 108.800 0.155 0.000 2.712 27 G HA2 0.107 4.067 3.960 -0.000 0.000 0.686 27 G HA3 0.107 4.067 3.960 -0.000 0.000 0.686 27 G C -1.022 174.019 174.900 0.235 0.000 1.321 27 G CA -0.508 44.666 45.100 0.123 0.000 0.813 27 G HN 1.402 nan 8.290 nan 0.000 0.599 28 N N -2.223 116.622 118.700 0.241 0.000 2.928 28 N HA 0.565 5.305 4.740 -0.000 0.000 0.247 28 N C -1.109 174.580 175.510 0.298 0.000 1.141 28 N CA -0.373 52.841 53.050 0.273 0.000 0.977 28 N CB 1.551 40.211 38.487 0.287 0.000 1.663 28 N HN 1.069 nan 8.380 nan 0.000 0.509 29 V N 0.079 120.133 119.914 0.233 0.000 2.769 29 V HA 0.940 5.060 4.120 -0.000 0.000 0.312 29 V C -0.284 175.911 176.094 0.169 0.000 1.061 29 V CA -0.543 61.900 62.300 0.238 0.000 0.931 29 V CB 1.612 33.553 31.823 0.197 0.000 1.010 29 V HN 1.077 nan 8.190 nan 0.000 0.433 30 S N 1.781 117.616 115.700 0.226 0.000 2.556 30 S HA 0.959 5.429 4.470 -0.000 0.000 0.271 30 S C -0.851 173.967 174.600 0.365 0.000 1.135 30 S CA -0.228 58.126 58.200 0.257 0.000 0.858 30 S CB 2.202 65.542 63.200 0.233 0.000 1.114 30 S HN 1.701 nan 8.310 nan 0.000 0.468 31 A N 1.134 124.146 122.820 0.320 0.000 2.475 31 A HA 0.875 5.195 4.320 -0.000 0.000 0.301 31 A C -0.761 176.886 177.584 0.105 0.000 1.059 31 A CA -0.829 51.351 52.037 0.239 0.000 0.710 31 A CB 1.693 20.780 19.000 0.144 0.000 1.288 31 A HN 1.458 nan 8.150 nan 0.000 0.408 32 V N 0.664 120.515 119.914 -0.105 0.000 2.975 32 V HA 0.699 4.819 4.120 -0.000 0.000 0.318 32 V C -1.154 174.868 176.094 -0.120 0.000 1.077 32 V CA -0.410 61.709 62.300 -0.300 0.000 1.000 32 V CB 1.914 33.226 31.823 -0.850 0.000 1.066 32 V HN 0.927 nan 8.190 nan 0.000 0.452 33 D N 2.466 122.809 120.400 -0.095 0.000 2.363 33 D HA 0.361 5.001 4.640 -0.000 0.000 0.258 33 D C 0.777 177.048 176.300 -0.047 0.000 1.259 33 D CA -0.471 53.501 54.000 -0.047 0.000 0.921 33 D CB 1.307 42.093 40.800 -0.024 0.000 1.201 33 D HN 0.430 nan 8.370 nan 0.000 0.524 34 R N 1.088 121.557 120.500 -0.051 0.000 2.096 34 R HA -0.122 4.218 4.340 -0.000 0.000 0.240 34 R C 1.736 178.027 176.300 -0.015 0.000 1.139 34 R CA 1.561 57.641 56.100 -0.034 0.000 0.952 34 R CB -0.011 30.276 30.300 -0.023 0.000 0.854 34 R HN 0.500 nan 8.270 nan 0.000 0.436 35 E N -0.468 119.726 120.200 -0.011 0.000 2.097 35 E HA -0.212 4.138 4.350 -0.000 0.000 0.196 35 E C 1.854 178.450 176.600 -0.005 0.000 1.000 35 E CA 0.885 57.281 56.400 -0.006 0.000 0.804 35 E CB -0.073 29.623 29.700 -0.005 0.000 0.740 35 E HN 0.065 nan 8.360 nan 0.000 0.454 36 R N -0.006 120.489 120.500 -0.008 0.000 2.313 36 R HA -0.003 4.337 4.340 -0.000 0.000 0.199 36 R C 0.658 176.956 176.300 -0.002 0.000 0.958 36 R CA 0.644 56.740 56.100 -0.007 0.000 1.047 36 R CB -0.323 29.970 30.300 -0.012 0.000 0.955 36 R HN 0.311 nan 8.270 nan 0.000 0.481 37 G N 0.865 109.666 108.800 0.002 0.000 2.338 37 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.296 37 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.296 37 G C -0.281 174.640 174.900 0.035 0.000 1.040 37 G CA 0.719 45.830 45.100 0.018 0.000 1.004 37 G HN 0.283 nan 8.290 nan 0.000 0.509 38 V N -0.157 119.775 119.914 0.030 0.000 3.216 38 V HA 0.888 5.008 4.120 -0.000 0.000 0.302 38 V C -1.001 175.138 176.094 0.075 0.000 1.286 38 V CA -0.640 61.681 62.300 0.035 0.000 1.048 38 V CB 2.198 34.000 31.823 -0.035 0.000 1.081 38 V HN 1.245 nan 8.190 nan 0.000 0.442 39 F N 2.618 122.520 119.950 -0.080 0.000 2.588 39 F HA 0.913 5.440 4.527 -0.000 0.000 0.310 39 F C -1.210 174.576 175.800 -0.023 0.000 1.082 39 F CA -1.125 56.811 58.000 -0.106 0.000 0.929 39 F CB 1.587 40.481 39.000 -0.176 0.000 1.254 39 F HN 0.225 nan 8.300 nan 0.000 0.455 40 V N 4.427 124.378 119.914 0.062 0.000 2.435 40 V HA 0.566 4.686 4.120 -0.000 0.000 0.290 40 V C -0.263 175.894 176.094 0.104 0.000 1.030 40 V CA -0.651 61.642 62.300 -0.012 0.000 0.881 40 V CB 1.367 33.198 31.823 0.013 0.000 0.983 40 V HN 0.905 nan 8.190 nan 0.000 0.445 41 I N 2.995 123.579 120.570 0.023 0.000 2.969 41 I HA 0.484 4.654 4.170 -0.000 0.000 0.307 41 I C 0.038 176.172 176.117 0.028 0.000 1.149 41 I CA -0.991 60.346 61.300 0.062 0.000 1.008 41 I CB 2.055 40.107 38.000 0.086 0.000 1.232 41 I HN 0.683 nan 8.210 nan 0.000 0.435 42 K N 6.576 127.003 120.400 0.044 0.000 2.469 42 K HA 0.217 4.537 4.320 -0.000 0.000 0.274 42 K C -2.430 174.183 176.600 0.021 0.000 0.983 42 K CA -0.784 55.527 56.287 0.040 0.000 0.974 42 K CB 0.487 33.028 32.500 0.068 0.000 0.913 42 K HN 0.274 nan 8.250 nan 0.000 0.493 43 P HA 0.031 nan 4.420 nan 0.000 0.279 43 P C -1.079 176.218 177.300 -0.005 0.000 1.252 43 P CA -0.541 62.556 63.100 -0.006 0.000 0.811 43 P CB 1.496 33.185 31.700 -0.019 0.000 1.035 44 S N 0.064 115.772 115.700 0.012 0.000 2.525 44 S HA 0.525 4.995 4.470 -0.000 0.000 0.278 44 S C 0.912 175.514 174.600 0.005 0.000 1.234 44 S CA 0.492 58.706 58.200 0.023 0.000 1.058 44 S CB -0.888 62.342 63.200 0.050 0.000 0.983 44 S HN 0.888 nan 8.310 nan 0.000 0.495 45 G N 2.388 111.187 108.800 -0.002 0.000 2.182 45 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.248 45 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.248 45 G C -0.319 174.561 174.900 -0.034 0.000 1.042 45 G CA 0.102 45.197 45.100 -0.008 0.000 0.775 45 G HN 1.133 nan 8.290 nan 0.000 0.501 46 V N 0.767 120.636 119.914 -0.075 0.000 2.525 46 V HA 0.371 4.491 4.120 -0.000 0.000 0.299 46 V C -0.238 175.757 176.094 -0.166 0.000 1.034 46 V CA -1.382 60.862 62.300 -0.093 0.000 0.863 46 V CB 1.832 33.605 31.823 -0.084 0.000 0.999 46 V HN 0.285 nan 8.190 nan 0.000 0.423 47 D N 2.628 122.960 120.400 -0.113 0.000 2.423 47 D HA 0.066 4.706 4.640 -0.000 0.000 0.238 47 D C 0.669 176.895 176.300 -0.124 0.000 1.142 47 D CA 0.197 54.129 54.000 -0.114 0.000 0.884 47 D CB 1.066 41.850 40.800 -0.027 0.000 1.199 47 D HN 0.531 nan 8.370 nan 0.000 0.438 48 Y N 0.722 121.022 120.300 -0.000 0.000 2.256 48 Y HA -0.214 4.336 4.550 -0.000 0.000 0.288 48 Y C 2.581 178.484 175.900 0.004 0.000 1.155 48 Y CA 1.382 59.486 58.100 0.006 0.000 1.203 48 Y CB -0.317 38.144 38.460 0.002 0.000 0.980 48 Y HN 0.342 nan 8.280 nan 0.000 0.530 49 S N -1.297 114.484 115.700 0.135 0.000 2.607 49 S HA -0.007 4.463 4.470 -0.000 0.000 0.224 49 S C 1.339 175.966 174.600 0.044 0.000 0.969 49 S CA 0.695 58.942 58.200 0.078 0.000 0.927 49 S CB -0.213 63.020 63.200 0.054 0.000 0.772 49 S HN 0.297 nan 8.310 nan 0.000 0.533 50 I N 0.039 120.627 120.570 0.030 0.000 4.456 50 I HA 0.365 4.535 4.170 -0.000 0.000 0.329 50 I C 0.745 176.868 176.117 0.010 0.000 1.313 50 I CA -0.128 61.180 61.300 0.013 0.000 1.205 50 I CB -0.687 37.313 38.000 -0.000 0.000 1.179 50 I HN 0.378 nan 8.210 nan 0.000 0.419 51 M N 2.708 122.314 119.600 0.010 0.000 2.261 51 M HA 0.006 4.486 4.480 -0.000 0.000 0.350 51 M C 0.342 176.656 176.300 0.024 0.000 1.343 51 M CA 0.889 56.192 55.300 0.006 0.000 1.003 51 M CB 0.234 32.838 32.600 0.007 0.000 1.848 51 M HN 0.346 nan 8.290 nan 0.000 0.456 52 T N 1.658 116.221 114.554 0.015 0.000 2.916 52 T HA 0.685 5.035 4.350 -0.000 0.000 0.292 52 T C 0.748 175.458 174.700 0.017 0.000 1.064 52 T CA -0.505 61.606 62.100 0.019 0.000 1.011 52 T CB 1.597 70.473 68.868 0.012 0.000 1.152 52 T HN 0.676 nan 8.240 nan 0.000 0.510 53 A N 0.596 123.428 122.820 0.019 0.000 2.032 53 A HA -0.084 4.236 4.320 -0.000 0.000 0.221 53 A C 1.698 179.287 177.584 0.008 0.000 1.165 53 A CA 2.091 54.138 52.037 0.017 0.000 0.645 53 A CB -1.233 17.777 19.000 0.017 0.000 0.807 53 A HN 0.916 nan 8.150 nan 0.000 0.453 54 D N -0.063 120.339 120.400 0.004 0.000 2.269 54 D HA -0.066 4.574 4.640 -0.000 0.000 0.208 54 D C 1.077 177.374 176.300 -0.006 0.000 0.963 54 D CA 1.032 55.031 54.000 -0.002 0.000 0.864 54 D CB -0.107 40.692 40.800 -0.002 0.000 0.936 54 D HN 0.402 nan 8.370 nan 0.000 0.505 55 D N -0.215 120.182 120.400 -0.004 0.000 2.269 55 D HA -0.060 4.580 4.640 -0.000 0.000 0.208 55 D C 0.665 176.959 176.300 -0.011 0.000 0.963 55 D CA 0.414 54.409 54.000 -0.009 0.000 0.864 55 D CB -0.012 40.782 40.800 -0.011 0.000 0.936 55 D HN 0.185 nan 8.370 nan 0.000 0.505 56 M N 0.860 120.457 119.600 -0.005 0.000 2.252 56 M HA 0.071 4.551 4.480 -0.000 0.000 0.333 56 M C 0.211 176.495 176.300 -0.027 0.000 1.111 56 M CA -0.170 55.126 55.300 -0.007 0.000 1.140 56 M CB 0.597 33.200 32.600 0.004 0.000 1.538 56 M HN -0.332 nan 8.290 nan 0.000 0.448 57 V N 3.110 122.997 119.914 -0.044 0.000 2.513 57 V HA 0.501 4.621 4.120 -0.000 0.000 0.299 57 V C -0.155 175.857 176.094 -0.137 0.000 1.035 57 V CA -0.952 61.302 62.300 -0.076 0.000 0.889 57 V CB 2.094 33.874 31.823 -0.072 0.000 0.988 57 V HN 0.626 nan 8.190 nan 0.000 0.440 58 V N 5.003 124.829 119.914 -0.146 0.000 2.394 58 V HA 0.523 4.643 4.120 -0.000 0.000 0.282 58 V C -0.161 175.767 176.094 -0.277 0.000 1.031 58 V CA -0.383 61.797 62.300 -0.201 0.000 0.881 58 V CB 1.520 33.269 31.823 -0.122 0.000 0.982 58 V HN 0.619 nan 8.190 nan 0.000 0.451 59 V N 3.264 122.876 119.914 -0.503 0.000 2.735 59 V HA 0.438 4.558 4.120 -0.000 0.000 0.310 59 V C 0.252 176.138 176.094 -0.346 0.000 1.061 59 V CA -0.600 61.397 62.300 -0.505 0.000 0.913 59 V CB 2.206 33.546 31.823 -0.805 0.000 1.005 59 V HN 0.859 nan 8.190 nan 0.000 0.428 60 S N 3.193 118.827 115.700 -0.110 0.000 2.510 60 S HA 0.290 4.760 4.470 -0.000 0.000 0.279 60 S C 1.178 175.879 174.600 0.167 0.000 1.284 60 S CA -0.397 57.813 58.200 0.017 0.000 1.059 60 S CB 0.086 63.293 63.200 0.012 0.000 0.901 60 S HN 0.524 nan 8.310 nan 0.000 0.491 61 I N 4.068 124.774 120.570 0.227 0.000 2.226 61 I HA -0.141 4.029 4.170 -0.000 0.000 0.245 61 I C 2.570 178.805 176.117 0.198 0.000 1.100 61 I CA 1.442 62.919 61.300 0.296 0.000 1.374 61 I CB -0.272 37.843 38.000 0.192 0.000 1.057 61 I HN 0.773 nan 8.210 nan 0.000 0.413 62 E N 0.748 121.020 120.200 0.120 0.000 2.046 62 E HA -0.218 4.132 4.350 -0.000 0.000 0.190 62 E C 2.025 178.657 176.600 0.053 0.000 0.982 62 E CA 1.993 58.440 56.400 0.078 0.000 0.800 62 E CB 0.115 29.843 29.700 0.046 0.000 0.756 62 E HN 0.533 nan 8.360 nan 0.000 0.449 63 T N -3.970 110.610 114.554 0.043 0.000 3.022 63 T HA 0.275 4.625 4.350 -0.000 0.000 0.250 63 T C 1.419 176.125 174.700 0.011 0.000 1.060 63 T CA 0.602 62.706 62.100 0.006 0.000 1.013 63 T CB 0.645 69.511 68.868 -0.005 0.000 0.982 63 T HN 0.326 nan 8.240 nan 0.000 0.508 64 G N 1.096 109.941 108.800 0.076 0.000 2.166 64 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.260 64 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.260 64 G C -0.140 174.785 174.900 0.040 0.000 0.986 64 G CA 0.412 45.577 45.100 0.108 0.000 0.683 64 G HN 0.766 nan 8.290 nan 0.000 0.527 65 E N -0.322 119.883 120.200 0.007 0.000 2.313 65 E HA 0.542 4.892 4.350 -0.000 0.000 0.272 65 E C 0.509 177.083 176.600 -0.043 0.000 1.038 65 E CA -0.566 55.824 56.400 -0.017 0.000 0.863 65 E CB 1.520 31.209 29.700 -0.018 0.000 1.060 65 E HN 0.579 nan 8.360 nan 0.000 0.402 66 V N 6.029 125.915 119.914 -0.047 0.000 2.446 66 V HA 0.032 4.152 4.120 -0.000 0.000 0.276 66 V C 0.649 176.705 176.094 -0.063 0.000 1.030 66 V CA 0.216 62.474 62.300 -0.071 0.000 1.033 66 V CB 0.744 32.534 31.823 -0.054 0.000 0.993 66 V HN 0.694 nan 8.190 nan 0.000 0.477 67 V N 5.651 125.517 119.914 -0.080 0.000 2.649 67 V HA 0.195 4.315 4.120 -0.000 0.000 0.248 67 V C 0.848 176.910 176.094 -0.053 0.000 1.054 67 V CA 1.451 63.714 62.300 -0.062 0.000 1.073 67 V CB -0.317 31.465 31.823 -0.068 0.000 0.699 67 V HN 0.979 nan 8.190 nan 0.000 0.463 68 E N -1.312 118.851 120.200 -0.062 0.000 2.378 68 E HA 0.506 4.856 4.350 -0.000 0.000 0.283 68 E C -0.757 175.812 176.600 -0.051 0.000 0.979 68 E CA 0.140 56.511 56.400 -0.048 0.000 0.795 68 E CB 1.976 31.650 29.700 -0.043 0.000 1.221 68 E HN 0.283 nan 8.360 nan 0.000 0.428 69 G N 1.125 109.903 108.800 -0.037 0.000 2.397 69 G HA2 0.335 4.295 3.960 -0.000 0.000 0.453 69 G HA3 0.335 4.295 3.960 -0.000 0.000 0.453 69 G C -0.060 174.826 174.900 -0.024 0.000 1.579 69 G CA -0.098 44.983 45.100 -0.032 0.000 0.906 69 G HN 0.674 nan 8.290 nan 0.000 0.675 70 A N 1.200 124.009 122.820 -0.018 0.000 2.072 70 A HA 0.415 4.735 4.320 -0.000 0.000 0.216 70 A C 1.291 178.868 177.584 -0.012 0.000 1.156 70 A CA 1.355 53.384 52.037 -0.014 0.000 0.701 70 A CB 0.026 19.020 19.000 -0.011 0.000 0.816 70 A HN 0.585 nan 8.150 nan 0.000 0.458 71 K N -0.186 120.205 120.400 -0.013 0.000 2.139 71 K HA 0.394 4.714 4.320 -0.000 0.000 0.243 71 K C -0.285 176.310 176.600 -0.009 0.000 0.983 71 K CA -0.669 55.612 56.287 -0.010 0.000 0.890 71 K CB 1.242 33.736 32.500 -0.011 0.000 1.090 71 K HN 0.145 nan 8.250 nan 0.000 0.445 72 K N 2.696 123.096 120.400 -0.000 0.000 2.298 72 K HA 0.174 4.494 4.320 -0.000 0.000 0.280 72 K C -2.219 174.389 176.600 0.013 0.000 1.032 72 K CA -1.705 54.587 56.287 0.008 0.000 0.958 72 K CB 0.659 33.171 32.500 0.019 0.000 0.978 72 K HN 0.255 nan 8.250 nan 0.000 0.472 73 P HA -0.039 nan 4.420 nan 0.000 0.274 73 P C -0.658 176.682 177.300 0.066 0.000 1.246 73 P CA -0.396 62.720 63.100 0.027 0.000 0.795 73 P CB 1.028 32.737 31.700 0.015 0.000 1.006 74 S N 0.382 116.134 115.700 0.088 0.000 2.558 74 S HA -0.010 4.460 4.470 -0.000 0.000 0.291 74 S C 1.596 176.296 174.600 0.166 0.000 1.306 74 S CA 0.187 58.464 58.200 0.129 0.000 1.056 74 S CB -0.408 62.889 63.200 0.161 0.000 0.836 74 S HN 0.483 nan 8.310 nan 0.000 0.504 75 S N 2.655 118.454 115.700 0.166 0.000 2.537 75 S HA -0.065 4.405 4.470 -0.000 0.000 0.240 75 S C 0.675 175.402 174.600 0.213 0.000 0.981 75 S CA 0.829 59.132 58.200 0.172 0.000 0.948 75 S CB -0.185 63.111 63.200 0.160 0.000 0.759 75 S HN 0.773 nan 8.310 nan 0.000 0.531 76 D N 1.223 121.787 120.400 0.272 0.000 2.339 76 D HA 0.132 4.772 4.640 -0.000 0.000 0.217 76 D C 1.367 177.928 176.300 0.435 0.000 1.050 76 D CA 0.360 54.558 54.000 0.331 0.000 0.856 76 D CB -0.187 40.862 40.800 0.414 0.000 0.922 76 D HN 0.365 nan 8.370 nan 0.000 0.518 77 T N 1.372 116.156 114.554 0.384 0.000 2.653 77 T HA -0.156 4.194 4.350 -0.000 0.000 0.268 77 T C -0.767 174.191 174.700 0.429 0.000 1.035 77 T CA 1.213 63.579 62.100 0.443 0.000 1.154 77 T CB -1.088 67.987 68.868 0.345 0.000 0.862 77 T HN 0.229 nan 8.240 nan 0.000 0.441 78 P HA -0.067 nan 4.420 nan 0.000 0.216 78 P C 1.632 179.077 177.300 0.241 0.000 1.150 78 P CA 1.262 64.584 63.100 0.369 0.000 0.837 78 P CB -0.297 31.606 31.700 0.339 0.000 0.786 79 T N -1.822 112.776 114.554 0.073 0.000 2.708 79 T HA -0.178 4.172 4.350 -0.000 0.000 0.266 79 T C 1.626 176.151 174.700 -0.292 0.000 1.037 79 T CA 1.228 63.199 62.100 -0.214 0.000 1.146 79 T CB -1.049 67.629 68.868 -0.316 0.000 0.865 79 T HN 0.269 nan 8.240 nan 0.000 0.435 80 H N 0.940 119.925 119.070 -0.141 0.000 2.290 80 H HA -0.028 4.528 4.556 -0.000 0.000 0.298 80 H C 2.699 177.721 175.328 -0.511 0.000 1.087 80 H CA 1.758 57.612 56.048 -0.322 0.000 1.291 80 H CB -0.165 29.506 29.762 -0.150 0.000 1.369 80 H HN 0.244 nan 8.280 nan 0.000 0.492 81 R N 0.782 121.185 120.500 -0.162 0.000 2.094 81 R HA -0.134 4.206 4.340 -0.000 0.000 0.239 81 R C 2.458 178.715 176.300 -0.071 0.000 1.137 81 R CA 1.237 57.293 56.100 -0.074 0.000 0.943 81 R CB -0.384 30.117 30.300 0.337 0.000 0.850 81 R HN 0.192 nan 8.270 nan 0.000 0.433 82 L N 1.372 122.473 121.223 -0.205 0.000 2.013 82 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 82 L C 2.124 178.645 176.870 -0.582 0.000 1.073 82 L CA 1.801 56.263 54.840 -0.631 0.000 0.753 82 L CB -0.884 40.473 42.059 -1.170 0.000 0.890 82 L HN 0.387 nan 8.230 nan 0.000 0.432 83 L N -1.490 119.368 121.223 -0.608 0.000 2.017 83 L HA -0.291 4.049 4.340 -0.000 0.000 0.208 83 L C 2.630 179.172 176.870 -0.547 0.000 1.073 83 L CA 1.336 55.754 54.840 -0.704 0.000 0.745 83 L CB -0.891 40.748 42.059 -0.701 0.000 0.894 83 L HN 0.188 nan 8.230 nan 0.000 0.432 84 Y N 0.327 120.420 120.300 -0.344 0.000 2.207 84 Y HA -0.272 4.278 4.550 -0.000 0.000 0.287 84 Y C 2.796 178.569 175.900 -0.212 0.000 1.156 84 Y CA 1.190 59.143 58.100 -0.245 0.000 1.182 84 Y CB -0.617 37.699 38.460 -0.241 0.000 0.979 84 Y HN 0.237 nan 8.280 nan 0.000 0.521 85 Q N -0.926 118.831 119.800 -0.072 0.000 2.079 85 Q HA -0.141 4.199 4.340 -0.000 0.000 0.200 85 Q C 2.540 178.418 176.000 -0.203 0.000 0.974 85 Q CA 1.366 57.116 55.803 -0.088 0.000 0.840 85 Q CB -0.299 28.410 28.738 -0.050 0.000 0.898 85 Q HN 0.491 nan 8.270 nan 0.000 0.430 86 A N 0.157 122.722 122.820 -0.425 0.000 1.929 86 A HA -0.046 4.274 4.320 -0.000 0.000 0.216 86 A C 0.268 177.503 177.584 -0.581 0.000 1.176 86 A CA 0.764 52.426 52.037 -0.624 0.000 0.628 86 A CB 0.086 18.466 19.000 -1.033 0.000 0.816 86 A HN 0.222 nan 8.150 nan 0.000 0.444 87 F N -0.723 119.052 119.950 -0.292 0.000 2.311 87 F HA 0.412 4.939 4.527 -0.000 0.000 0.371 87 F C -2.015 173.685 175.800 -0.167 0.000 1.083 87 F CA -2.887 54.939 58.000 -0.290 0.000 1.113 87 F CB 1.121 39.803 39.000 -0.531 0.000 1.349 87 F HN -0.005 nan 8.300 nan 0.000 0.470 88 P HA -0.175 nan 4.420 nan 0.000 0.216 88 P C 1.690 179.027 177.300 0.061 0.000 1.150 88 P CA 1.737 64.869 63.100 0.052 0.000 0.837 88 P CB 0.204 31.927 31.700 0.039 0.000 0.786 89 S N -0.015 115.721 115.700 0.059 0.000 2.402 89 S HA -0.110 4.360 4.470 -0.000 0.000 0.229 89 S C 1.148 175.794 174.600 0.076 0.000 1.021 89 S CA 0.269 58.503 58.200 0.057 0.000 0.974 89 S CB -1.600 61.630 63.200 0.051 0.000 0.800 89 S HN 0.276 nan 8.310 nan 0.000 0.484 90 I N -0.555 120.057 120.570 0.070 0.000 2.634 90 I HA 0.627 4.797 4.170 -0.000 0.000 0.284 90 I C 1.033 177.288 176.117 0.231 0.000 1.124 90 I CA -0.054 61.322 61.300 0.127 0.000 1.417 90 I CB 0.843 38.836 38.000 -0.013 0.000 1.396 90 I HN 0.096 nan 8.210 nan 0.000 0.571 91 G N 3.870 112.820 108.800 0.252 0.000 2.945 91 G HA2 0.538 4.498 3.960 -0.000 0.000 0.225 91 G HA3 0.538 4.498 3.960 -0.000 0.000 0.225 91 G C 0.275 175.369 174.900 0.322 0.000 1.046 91 G CA 0.231 45.465 45.100 0.224 0.000 0.842 91 G HN 1.035 nan 8.290 nan 0.000 0.543 92 G N -0.085 108.944 108.800 0.382 0.000 2.706 92 G HA2 0.591 4.551 3.960 -0.000 0.000 0.297 92 G HA3 0.591 4.551 3.960 -0.000 0.000 0.297 92 G C -1.641 173.477 174.900 0.363 0.000 1.403 92 G CA -0.602 44.723 45.100 0.376 0.000 0.954 92 G HN 0.121 nan 8.290 nan 0.000 0.500 93 I N 0.791 121.580 120.570 0.365 0.000 2.582 93 I HA 0.511 4.681 4.170 -0.000 0.000 0.292 93 I C -0.756 175.602 176.117 0.402 0.000 1.066 93 I CA -1.174 60.336 61.300 0.349 0.000 1.053 93 I CB 2.601 40.736 38.000 0.226 0.000 1.241 93 I HN 0.165 nan 8.210 nan 0.000 0.421 94 V N 4.258 124.371 119.914 0.333 0.000 2.588 94 V HA 0.403 4.523 4.120 -0.000 0.000 0.304 94 V C -1.151 175.056 176.094 0.188 0.000 1.042 94 V CA -0.622 61.837 62.300 0.266 0.000 0.877 94 V CB 1.940 33.860 31.823 0.162 0.000 0.996 94 V HN 0.684 nan 8.190 nan 0.000 0.425 95 H N 2.876 121.954 119.070 0.013 0.000 2.609 95 H HA 0.821 5.377 4.556 -0.000 0.000 0.344 95 H C -0.302 174.947 175.328 -0.132 0.000 1.040 95 H CA 0.154 56.010 56.048 -0.319 0.000 1.216 95 H CB 1.905 31.340 29.762 -0.545 0.000 1.529 95 H HN 0.858 nan 8.280 nan 0.000 0.519 96 T N 0.818 114.995 114.554 -0.628 0.000 2.787 96 T HA 0.320 4.670 4.350 -0.000 0.000 0.297 96 T C -0.422 174.135 174.700 -0.238 0.000 1.221 96 T CA -0.895 60.987 62.100 -0.363 0.000 1.006 96 T CB 1.320 70.130 68.868 -0.097 0.000 1.328 96 T HN 0.810 nan 8.240 nan 0.000 0.509 97 H N 0.776 119.726 119.070 -0.199 0.000 2.528 97 H HA 0.357 4.913 4.556 -0.000 0.000 0.256 97 H C 0.362 175.700 175.328 0.017 0.000 1.204 97 H CA -0.739 55.240 56.048 -0.115 0.000 0.955 97 H CB 0.292 29.974 29.762 -0.132 0.000 1.817 97 H HN 0.761 nan 8.280 nan 0.000 0.579 98 S N 0.424 116.188 115.700 0.106 0.000 2.596 98 S HA -0.059 4.411 4.470 -0.000 0.000 0.298 98 S C 1.376 176.023 174.600 0.077 0.000 1.255 98 S CA -0.411 57.851 58.200 0.103 0.000 1.083 98 S CB 1.364 64.612 63.200 0.080 0.000 0.837 98 S HN 0.495 nan 8.310 nan 0.000 0.499 99 R N 2.365 122.890 120.500 0.041 0.000 2.227 99 R HA -0.278 4.062 4.340 -0.000 0.000 0.246 99 R C 1.863 178.032 176.300 -0.217 0.000 1.119 99 R CA 2.908 58.930 56.100 -0.131 0.000 0.930 99 R CB -0.866 29.252 30.300 -0.304 0.000 0.912 99 R HN 0.907 nan 8.270 nan 0.000 0.435 100 H N -1.393 117.774 119.070 0.161 0.000 2.403 100 H HA 0.151 4.707 4.556 -0.000 0.000 0.298 100 H C 1.849 177.321 175.328 0.240 0.000 1.059 100 H CA 1.045 57.212 56.048 0.198 0.000 1.363 100 H CB -0.157 29.777 29.762 0.287 0.000 1.410 100 H HN 0.383 nan 8.280 nan 0.000 0.528 101 A N 0.275 123.235 122.820 0.232 0.000 1.898 101 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 101 A C 2.284 179.943 177.584 0.125 0.000 1.181 101 A CA 1.957 54.078 52.037 0.140 0.000 0.620 101 A CB -0.912 18.100 19.000 0.021 0.000 0.819 101 A HN 0.402 nan 8.150 nan 0.000 0.442 102 T N 0.253 114.840 114.554 0.055 0.000 2.867 102 T HA -0.055 4.295 4.350 -0.000 0.000 0.268 102 T C 1.736 176.435 174.700 -0.002 0.000 1.057 102 T CA 1.310 63.404 62.100 -0.011 0.000 1.136 102 T CB -0.383 68.450 68.868 -0.059 0.000 0.874 102 T HN 0.421 nan 8.240 nan 0.000 0.466 103 I N -0.596 119.980 120.570 0.011 0.000 2.179 103 I HA -0.191 3.979 4.170 -0.000 0.000 0.242 103 I C 2.150 178.212 176.117 -0.092 0.000 1.088 103 I CA 1.440 62.697 61.300 -0.073 0.000 1.357 103 I CB -0.242 37.684 38.000 -0.123 0.000 1.051 103 I HN 0.342 nan 8.210 nan 0.000 0.409 104 W N 0.552 121.795 121.300 -0.095 0.000 2.363 104 W HA -0.143 4.517 4.660 -0.000 0.000 0.296 104 W C 2.745 179.183 176.519 -0.135 0.000 1.212 104 W CA 1.399 58.677 57.345 -0.111 0.000 1.260 104 W CB -0.651 28.747 29.460 -0.103 0.000 1.131 104 W HN 0.076 nan 8.180 nan 0.000 0.530 105 A N -0.051 122.832 122.820 0.105 0.000 1.877 105 A HA -0.277 4.043 4.320 -0.000 0.000 0.216 105 A C 1.875 179.392 177.584 -0.111 0.000 1.186 105 A CA 1.889 53.923 52.037 -0.005 0.000 0.620 105 A CB -0.892 18.112 19.000 0.006 0.000 0.822 105 A HN 0.418 nan 8.150 nan 0.000 0.443 106 Q N -0.951 118.796 119.800 -0.088 0.000 2.167 106 Q HA -0.043 4.297 4.340 -0.000 0.000 0.202 106 Q C 2.173 178.079 176.000 -0.158 0.000 0.970 106 Q CA 1.166 56.906 55.803 -0.105 0.000 0.855 106 Q CB -0.306 28.386 28.738 -0.076 0.000 0.911 106 Q HN 0.688 nan 8.270 nan 0.000 0.438 107 A N 0.143 122.862 122.820 -0.168 0.000 2.206 107 A HA 0.182 4.502 4.320 -0.000 0.000 0.211 107 A C 1.458 178.919 177.584 -0.206 0.000 1.158 107 A CA 0.744 52.674 52.037 -0.179 0.000 0.761 107 A CB -0.513 18.347 19.000 -0.233 0.000 0.801 107 A HN 0.444 nan 8.150 nan 0.000 0.473 108 G N -0.758 107.833 108.800 -0.348 0.000 2.305 108 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.287 108 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.287 108 G C -0.112 174.718 174.900 -0.116 0.000 1.036 108 G CA 0.649 45.435 45.100 -0.523 0.000 0.887 108 G HN 0.680 nan 8.290 nan 0.000 0.505 109 Q N -0.609 119.198 119.800 0.011 0.000 2.387 109 Q HA 0.638 4.978 4.340 -0.000 0.000 0.273 109 Q C -0.262 175.873 176.000 0.224 0.000 1.089 109 Q CA -0.694 55.195 55.803 0.143 0.000 0.824 109 Q CB 1.920 30.770 28.738 0.187 0.000 1.367 109 Q HN 0.221 nan 8.270 nan 0.000 0.443 110 S N 1.201 116.976 115.700 0.125 0.000 2.586 110 S HA 0.417 4.887 4.470 -0.000 0.000 0.274 110 S C -0.022 174.472 174.600 -0.177 0.000 1.281 110 S CA -0.569 57.614 58.200 -0.028 0.000 1.035 110 S CB 0.409 63.570 63.200 -0.065 0.000 0.962 110 S HN 0.367 nan 8.310 nan 0.000 0.512 111 I N 5.279 125.552 120.570 -0.496 0.000 2.322 111 I HA 0.227 4.397 4.170 -0.000 0.000 0.292 111 I C -1.922 173.960 176.117 -0.391 0.000 1.060 111 I CA -1.977 58.797 61.300 -0.877 0.000 1.309 111 I CB 0.570 37.949 38.000 -1.035 0.000 1.415 111 I HN 0.313 nan 8.210 nan 0.000 0.492 112 P HA 0.146 nan 4.420 nan 0.000 0.277 112 P C -0.664 176.449 177.300 -0.312 0.000 1.240 112 P CA -0.479 62.493 63.100 -0.213 0.000 0.798 112 P CB 1.268 32.894 31.700 -0.124 0.000 0.979 113 A N 2.375 124.902 122.820 -0.488 0.000 2.410 113 A HA 0.378 4.698 4.320 -0.000 0.000 0.292 113 A C 1.135 178.494 177.584 -0.374 0.000 1.232 113 A CA 0.088 51.629 52.037 -0.826 0.000 0.893 113 A CB -0.818 17.729 19.000 -0.756 0.000 1.131 113 A HN 0.618 nan 8.150 nan 0.000 0.530 114 T N -0.389 114.015 114.554 -0.250 0.000 3.091 114 T HA 0.520 4.870 4.350 -0.000 0.000 0.277 114 T C 0.546 175.205 174.700 -0.069 0.000 0.996 114 T CA 0.334 62.365 62.100 -0.115 0.000 0.897 114 T CB 0.223 69.058 68.868 -0.055 0.000 1.109 114 T HN 1.235 nan 8.240 nan 0.000 0.534 115 G N 0.512 109.270 108.800 -0.069 0.000 2.704 115 G HA2 0.451 4.411 3.960 -0.000 0.000 0.293 115 G HA3 0.451 4.411 3.960 -0.000 0.000 0.293 115 G C 0.574 175.441 174.900 -0.054 0.000 1.421 115 G CA -0.044 45.035 45.100 -0.034 0.000 0.870 115 G HN 0.087 nan 8.290 nan 0.000 0.492 116 T N -2.350 112.117 114.554 -0.145 0.000 2.962 116 T HA -0.084 4.266 4.350 -0.000 0.000 0.270 116 T C 2.136 176.795 174.700 -0.069 0.000 1.088 116 T CA 2.226 64.111 62.100 -0.359 0.000 1.127 116 T CB -0.357 68.045 68.868 -0.776 0.000 0.883 116 T HN 0.343 nan 8.240 nan 0.000 0.493 117 T N 1.033 115.618 114.554 0.052 0.000 2.684 117 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 117 T C 1.611 176.476 174.700 0.274 0.000 1.036 117 T CA 1.868 64.059 62.100 0.152 0.000 1.148 117 T CB -0.567 68.363 68.868 0.103 0.000 0.863 117 T HN 0.787 nan 8.240 nan 0.000 0.436 118 H N 0.617 119.766 119.070 0.133 0.000 2.326 118 H HA 0.072 4.628 4.556 -0.000 0.000 0.301 118 H C 2.377 177.886 175.328 0.301 0.000 1.081 118 H CA 1.104 57.283 56.048 0.219 0.000 1.334 118 H CB -0.216 29.595 29.762 0.081 0.000 1.385 118 H HN 0.327 nan 8.280 nan 0.000 0.504 119 A N 0.570 123.623 122.820 0.388 0.000 2.032 119 A HA -0.206 4.114 4.320 -0.000 0.000 0.221 119 A C 1.847 179.677 177.584 0.410 0.000 1.165 119 A CA 1.933 54.176 52.037 0.345 0.000 0.645 119 A CB -0.366 18.728 19.000 0.158 0.000 0.807 119 A HN 0.555 nan 8.150 nan 0.000 0.453 120 D N -2.326 118.295 120.400 0.368 0.000 2.312 120 D HA -0.047 4.593 4.640 -0.000 0.000 0.211 120 D C 0.819 177.144 176.300 0.042 0.000 0.964 120 D CA 1.129 55.269 54.000 0.234 0.000 0.877 120 D CB -0.045 40.911 40.800 0.260 0.000 0.924 120 D HN 0.672 nan 8.370 nan 0.000 0.515 121 Y N -1.974 118.403 120.300 0.129 0.000 2.494 121 Y HA 0.255 4.805 4.550 -0.000 0.000 0.271 121 Y C -0.024 175.648 175.900 -0.380 0.000 1.113 121 Y CA -0.302 57.705 58.100 -0.156 0.000 1.240 121 Y CB 0.646 38.851 38.460 -0.427 0.000 1.268 121 Y HN -0.249 nan 8.280 nan 0.000 0.510 122 F N -0.777 119.409 119.950 0.392 0.000 2.507 122 F HA 0.294 4.821 4.527 -0.000 0.000 0.328 122 F C -0.681 175.196 175.800 0.127 0.000 1.136 122 F CA -1.548 56.566 58.000 0.190 0.000 0.930 122 F CB 0.798 39.804 39.000 0.010 0.000 1.166 122 F HN -0.198 nan 8.300 nan 0.000 0.436 123 Y N 3.548 123.631 120.300 -0.362 0.000 2.623 123 Y HA 0.510 5.060 4.550 -0.000 0.000 0.341 123 Y C 0.537 176.317 175.900 -0.200 0.000 1.292 123 Y CA 0.140 57.906 58.100 -0.557 0.000 1.840 123 Y CB -0.428 37.340 38.460 -1.153 0.000 1.865 123 Y HN 0.787 nan 8.280 nan 0.000 0.440 124 G N 1.409 110.131 108.800 -0.130 0.000 2.396 124 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.254 124 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.254 124 G C -0.650 174.202 174.900 -0.079 0.000 1.248 124 G CA -0.683 44.285 45.100 -0.220 0.000 1.033 124 G HN 0.336 nan 8.290 nan 0.000 0.502 125 T N 1.061 115.525 114.554 -0.150 0.000 2.902 125 T HA 0.396 4.746 4.350 -0.000 0.000 0.301 125 T C 0.995 175.621 174.700 -0.122 0.000 1.012 125 T CA 0.419 62.440 62.100 -0.132 0.000 1.151 125 T CB 0.205 68.979 68.868 -0.156 0.000 0.946 125 T HN 0.533 nan 8.240 nan 0.000 0.542 126 I N 7.356 127.833 120.570 -0.155 0.000 2.363 126 I HA 0.180 4.350 4.170 -0.000 0.000 0.292 126 I C -1.618 174.363 176.117 -0.228 0.000 1.075 126 I CA -2.180 58.959 61.300 -0.267 0.000 1.333 126 I CB 0.489 38.175 38.000 -0.522 0.000 1.415 126 I HN 0.344 nan 8.210 nan 0.000 0.502 127 P HA -0.015 nan 4.420 nan 0.000 0.271 127 P C -0.727 176.529 177.300 -0.073 0.000 1.218 127 P CA -0.324 62.678 63.100 -0.164 0.000 0.780 127 P CB 1.354 32.885 31.700 -0.283 0.000 0.901 128 C N 3.745 123.028 119.300 -0.028 0.000 2.379 128 C HA 0.549 5.009 4.460 -0.000 0.000 0.323 128 C C 0.937 175.973 174.990 0.077 0.000 1.262 128 C CA 0.013 59.052 59.018 0.034 0.000 1.581 128 C CB 0.324 28.085 27.740 0.034 0.000 2.221 128 C HN 0.793 nan 8.230 nan 0.000 0.497 129 T N 3.371 118.000 114.554 0.126 0.000 2.766 129 T HA 0.373 4.723 4.350 -0.000 0.000 0.295 129 T C 0.371 175.177 174.700 0.176 0.000 1.024 129 T CA -0.384 61.796 62.100 0.134 0.000 1.018 129 T CB 0.362 69.311 68.868 0.136 0.000 1.002 129 T HN 0.991 nan 8.240 nan 0.000 0.532 130 R N 0.513 121.075 120.500 0.104 0.000 2.652 130 R HA 0.441 4.781 4.340 -0.000 0.000 0.271 130 R C -0.176 176.098 176.300 -0.042 0.000 1.129 130 R CA -1.023 55.105 56.100 0.048 0.000 1.200 130 R CB 0.345 30.650 30.300 0.008 0.000 1.146 130 R HN 0.563 nan 8.270 nan 0.000 0.581 131 K N 0.649 120.891 120.400 -0.264 0.000 2.319 131 K HA 0.071 4.391 4.320 -0.000 0.000 0.265 131 K C -0.002 176.544 176.600 -0.090 0.000 1.000 131 K CA 0.065 56.164 56.287 -0.314 0.000 0.943 131 K CB 0.521 32.789 32.500 -0.387 0.000 0.950 131 K HN 0.401 nan 8.250 nan 0.000 0.485 132 M N 1.452 121.040 119.600 -0.021 0.000 2.274 132 M HA 0.066 4.546 4.480 -0.000 0.000 0.344 132 M C 0.596 176.900 176.300 0.006 0.000 1.161 132 M CA -0.341 54.975 55.300 0.026 0.000 1.126 132 M CB 1.338 33.999 32.600 0.102 0.000 1.522 132 M HN 0.720 nan 8.290 nan 0.000 0.461 133 T N -2.365 112.196 114.554 0.012 0.000 2.828 133 T HA 0.129 4.479 4.350 -0.000 0.000 0.290 133 T C 0.635 175.340 174.700 0.009 0.000 1.019 133 T CA -0.841 61.261 62.100 0.003 0.000 1.031 133 T CB 0.703 69.575 68.868 0.006 0.000 1.001 133 T HN 0.583 nan 8.240 nan 0.000 0.531 134 D N 0.959 121.357 120.400 -0.003 0.000 2.144 134 D HA -0.079 4.561 4.640 -0.000 0.000 0.199 134 D C 2.351 178.654 176.300 0.004 0.000 0.984 134 D CA 1.642 55.638 54.000 -0.008 0.000 0.834 134 D CB -0.719 40.073 40.800 -0.013 0.000 0.955 134 D HN 0.755 nan 8.370 nan 0.000 0.465 135 A N 1.143 123.971 122.820 0.013 0.000 1.883 135 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 135 A C 2.107 179.718 177.584 0.045 0.000 1.186 135 A CA 1.666 53.717 52.037 0.024 0.000 0.624 135 A CB -0.569 18.445 19.000 0.023 0.000 0.822 135 A HN 0.224 nan 8.150 nan 0.000 0.444 136 E N -0.398 119.836 120.200 0.056 0.000 2.072 136 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 136 E C 1.913 178.598 176.600 0.142 0.000 0.985 136 E CA 1.230 57.688 56.400 0.095 0.000 0.801 136 E CB -0.280 29.471 29.700 0.085 0.000 0.750 136 E HN 0.700 nan 8.360 nan 0.000 0.452 137 I N 1.617 122.242 120.570 0.091 0.000 2.252 137 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 137 I C 1.695 177.787 176.117 -0.042 0.000 1.102 137 I CA 0.804 62.114 61.300 0.016 0.000 1.385 137 I CB -0.219 37.726 38.000 -0.092 0.000 1.064 137 I HN 0.087 nan 8.210 nan 0.000 0.414 138 N N 0.822 119.516 118.700 -0.011 0.000 2.412 138 N HA 0.025 4.765 4.740 -0.000 0.000 0.184 138 N C 1.062 176.591 175.510 0.032 0.000 1.101 138 N CA 0.560 53.604 53.050 -0.010 0.000 0.881 138 N CB 0.257 38.736 38.487 -0.014 0.000 0.969 138 N HN 0.361 nan 8.380 nan 0.000 0.459 139 G N 0.799 109.642 108.800 0.070 0.000 3.286 139 G HA2 0.046 4.006 3.960 -0.000 0.000 0.173 139 G HA3 0.046 4.006 3.960 -0.000 0.000 0.173 139 G C 0.094 175.068 174.900 0.123 0.000 1.704 139 G CA -0.178 44.972 45.100 0.084 0.000 1.041 139 G HN -0.005 nan 8.290 nan 0.000 0.561 140 E N 0.869 121.158 120.200 0.149 0.000 1.892 140 E HA 0.130 4.480 4.350 -0.000 0.000 0.271 140 E C 0.503 177.262 176.600 0.265 0.000 1.146 140 E CA -0.614 55.895 56.400 0.182 0.000 1.096 140 E CB 0.294 30.084 29.700 0.151 0.000 1.155 140 E HN 0.445 nan 8.360 nan 0.000 0.458 141 Y N 3.175 123.536 120.300 0.101 0.000 1.967 141 Y HA -0.379 4.171 4.550 -0.000 0.000 0.260 141 Y C 1.547 177.510 175.900 0.106 0.000 1.181 141 Y CA 2.543 60.695 58.100 0.088 0.000 1.097 141 Y CB -0.019 38.480 38.460 0.065 0.000 0.934 141 Y HN 0.294 nan 8.280 nan 0.000 0.492 142 E N -0.506 119.660 120.200 -0.056 0.000 2.085 142 E HA -0.253 4.097 4.350 -0.000 0.000 0.194 142 E C 2.153 178.735 176.600 -0.031 0.000 0.994 142 E CA 1.595 57.908 56.400 -0.144 0.000 0.801 142 E CB -0.923 28.797 29.700 0.034 0.000 0.743 142 E HN 0.754 nan 8.360 nan 0.000 0.453 143 W N 1.271 122.521 121.300 -0.083 0.000 2.381 143 W HA -0.167 4.493 4.660 -0.000 0.000 0.301 143 W C 1.628 178.085 176.519 -0.104 0.000 1.205 143 W CA 1.444 58.740 57.345 -0.082 0.000 1.285 143 W CB 0.045 29.485 29.460 -0.032 0.000 1.133 143 W HN 0.087 nan 8.180 nan 0.000 0.521 144 E N 0.071 120.316 120.200 0.075 0.000 2.110 144 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 144 E C 2.153 178.669 176.600 -0.141 0.000 0.988 144 E CA 2.269 58.659 56.400 -0.016 0.000 0.804 144 E CB -0.558 29.212 29.700 0.117 0.000 0.745 144 E HN 0.009 nan 8.360 nan 0.000 0.458 145 T N -0.794 113.644 114.554 -0.194 0.000 2.759 145 T HA -0.138 4.212 4.350 -0.000 0.000 0.269 145 T C 1.725 176.214 174.700 -0.352 0.000 1.042 145 T CA 1.283 63.232 62.100 -0.251 0.000 1.140 145 T CB -0.618 68.041 68.868 -0.349 0.000 0.864 145 T HN 0.401 nan 8.240 nan 0.000 0.455 146 G N 1.893 110.420 108.800 -0.456 0.000 2.418 146 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 146 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 146 G C 1.679 176.272 174.900 -0.511 0.000 1.158 146 G CA 0.523 45.279 45.100 -0.574 0.000 0.771 146 G HN 0.390 nan 8.290 nan 0.000 0.545 147 N N 0.506 118.916 118.700 -0.483 0.000 2.120 147 N HA -0.112 4.628 4.740 -0.000 0.000 0.188 147 N C 2.395 177.782 175.510 -0.206 0.000 1.024 147 N CA 1.278 54.111 53.050 -0.361 0.000 0.852 147 N CB -0.541 37.776 38.487 -0.283 0.000 1.003 147 N HN 0.182 nan 8.380 nan 0.000 0.424 148 V N 2.050 121.875 119.914 -0.150 0.000 2.332 148 V HA -0.199 3.921 4.120 -0.000 0.000 0.248 148 V C 2.322 178.407 176.094 -0.016 0.000 1.055 148 V CA 1.211 63.476 62.300 -0.059 0.000 1.038 148 V CB -0.429 31.378 31.823 -0.027 0.000 0.651 148 V HN 0.241 nan 8.190 nan 0.000 0.450 149 I N -0.366 120.166 120.570 -0.063 0.000 2.179 149 I HA -0.215 3.955 4.170 -0.000 0.000 0.242 149 I C 2.403 178.619 176.117 0.165 0.000 1.088 149 I CA 1.381 62.718 61.300 0.062 0.000 1.357 149 I CB -0.457 37.494 38.000 -0.081 0.000 1.051 149 I HN 0.157 nan 8.210 nan 0.000 0.409 150 V N 0.876 120.748 119.914 -0.069 0.000 2.295 150 V HA -0.317 3.803 4.120 -0.000 0.000 0.246 150 V C 2.508 178.656 176.094 0.089 0.000 1.049 150 V CA 2.270 64.523 62.300 -0.077 0.000 1.024 150 V CB -0.753 30.844 31.823 -0.377 0.000 0.648 150 V HN 0.524 nan 8.190 nan 0.000 0.447 151 E N 0.080 120.295 120.200 0.025 0.000 2.085 151 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 151 E C 2.159 178.823 176.600 0.106 0.000 0.994 151 E CA 1.948 58.376 56.400 0.046 0.000 0.801 151 E CB -0.187 29.518 29.700 0.008 0.000 0.743 151 E HN 0.636 nan 8.360 nan 0.000 0.453 152 T N 0.312 114.958 114.554 0.154 0.000 2.684 152 T HA -0.163 4.187 4.350 -0.000 0.000 0.267 152 T C 1.393 176.166 174.700 0.122 0.000 1.036 152 T CA 1.581 63.761 62.100 0.133 0.000 1.148 152 T CB -0.432 68.534 68.868 0.164 0.000 0.863 152 T HN 0.178 nan 8.240 nan 0.000 0.436 153 F N 1.494 121.506 119.950 0.103 0.000 2.186 153 F HA 0.016 4.543 4.527 -0.000 0.000 0.299 153 F C 2.467 178.317 175.800 0.085 0.000 1.090 153 F CA 0.726 58.795 58.000 0.114 0.000 1.307 153 F CB -0.455 38.664 39.000 0.199 0.000 1.019 153 F HN 0.253 nan 8.300 nan 0.000 0.489 154 E N 0.224 120.575 120.200 0.252 0.000 2.015 154 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 154 E C 2.111 178.757 176.600 0.077 0.000 0.991 154 E CA 1.039 57.525 56.400 0.143 0.000 0.802 154 E CB -0.200 29.559 29.700 0.099 0.000 0.759 154 E HN 0.329 nan 8.360 nan 0.000 0.447 155 K N 0.593 121.027 120.400 0.056 0.000 2.281 155 K HA -0.157 4.163 4.320 -0.000 0.000 0.203 155 K C 1.808 178.411 176.600 0.005 0.000 1.046 155 K CA 0.983 57.285 56.287 0.025 0.000 0.938 155 K CB -0.026 32.485 32.500 0.018 0.000 0.737 155 K HN 0.216 nan 8.250 nan 0.000 0.458 156 Q N -0.488 119.307 119.800 -0.009 0.000 2.282 156 Q HA 0.091 4.431 4.340 -0.000 0.000 0.206 156 Q C 0.344 176.319 176.000 -0.042 0.000 0.878 156 Q CA 0.112 55.886 55.803 -0.048 0.000 0.944 156 Q CB 1.018 29.691 28.738 -0.107 0.000 1.100 156 Q HN 0.420 nan 8.270 nan 0.000 0.509 157 G N 2.637 111.439 108.800 0.002 0.000 2.323 157 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.292 157 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.292 157 G C -0.184 174.725 174.900 0.014 0.000 1.040 157 G CA 0.339 45.451 45.100 0.021 0.000 0.942 157 G HN 0.468 nan 8.290 nan 0.000 0.506 158 I N -0.309 120.272 120.570 0.020 0.000 2.404 158 I HA 0.475 4.645 4.170 -0.000 0.000 0.293 158 I C -0.473 175.770 176.117 0.210 0.000 0.992 158 I CA -1.177 60.133 61.300 0.016 0.000 1.149 158 I CB 1.245 39.112 38.000 -0.221 0.000 1.315 158 I HN 0.048 nan 8.210 nan 0.000 0.446 159 D N 6.083 126.586 120.400 0.172 0.000 2.339 159 D HA 0.233 4.873 4.640 -0.000 0.000 0.256 159 D C 1.000 177.410 176.300 0.184 0.000 1.214 159 D CA 0.176 54.275 54.000 0.164 0.000 0.877 159 D CB 1.863 42.734 40.800 0.118 0.000 1.111 159 D HN 0.674 nan 8.370 nan 0.000 0.478 160 A N 3.979 126.781 122.820 -0.029 0.000 2.084 160 A HA -0.105 4.215 4.320 -0.000 0.000 0.221 160 A C 1.993 179.619 177.584 0.071 0.000 1.161 160 A CA 1.827 53.685 52.037 -0.298 0.000 0.653 160 A CB -0.405 17.567 19.000 -1.713 0.000 0.802 160 A HN 0.642 nan 8.150 nan 0.000 0.457 161 A N -1.371 121.487 122.820 0.064 0.000 2.119 161 A HA -0.001 4.319 4.320 -0.000 0.000 0.216 161 A C 1.900 179.616 177.584 0.220 0.000 1.152 161 A CA 1.159 53.285 52.037 0.147 0.000 0.708 161 A CB -0.174 18.889 19.000 0.106 0.000 0.805 161 A HN 0.645 nan 8.150 nan 0.000 0.460 162 Q N -2.359 117.552 119.800 0.185 0.000 2.281 162 Q HA 0.301 4.641 4.340 -0.000 0.000 0.215 162 Q C -0.228 175.809 176.000 0.062 0.000 0.867 162 Q CA 0.076 55.938 55.803 0.097 0.000 0.940 162 Q CB 0.653 29.384 28.738 -0.011 0.000 1.111 162 Q HN 0.473 nan 8.270 nan 0.000 0.513 163 M N 1.783 121.520 119.600 0.228 0.000 2.126 163 M HA 0.248 4.728 4.480 -0.000 0.000 0.217 163 M C -2.479 173.985 176.300 0.272 0.000 0.873 163 M CA -2.337 53.145 55.300 0.304 0.000 0.707 163 M CB 1.372 34.179 32.600 0.345 0.000 1.515 163 M HN -0.269 nan 8.290 nan 0.000 0.369 164 P HA 0.235 nan 4.420 nan 0.000 0.271 164 P C 0.076 176.860 177.300 -0.860 0.000 1.535 164 P CA 0.488 63.250 63.100 -0.563 0.000 0.820 164 P CB -0.245 31.311 31.700 -0.242 0.000 1.606 165 G N -1.658 106.780 108.800 -0.603 0.000 2.673 165 G HA2 0.509 4.469 3.960 -0.000 0.000 0.292 165 G HA3 0.509 4.469 3.960 -0.000 0.000 0.292 165 G C -2.202 172.550 174.900 -0.248 0.000 1.450 165 G CA -0.427 44.380 45.100 -0.488 0.000 0.837 165 G HN 0.063 nan 8.290 nan 0.000 0.505 166 V N 0.281 120.123 119.914 -0.120 0.000 3.167 166 V HA 0.705 4.825 4.120 -0.000 0.000 0.293 166 V C -1.561 174.593 176.094 0.099 0.000 1.379 166 V CA -0.842 61.528 62.300 0.116 0.000 1.019 166 V CB 2.096 34.180 31.823 0.435 0.000 1.115 166 V HN 0.788 nan 8.190 nan 0.000 0.442 167 L N 5.022 126.293 121.223 0.081 0.000 2.333 167 L HA 0.661 5.001 4.340 -0.000 0.000 0.280 167 L C -0.684 176.268 176.870 0.136 0.000 1.004 167 L CA -0.955 53.932 54.840 0.079 0.000 0.820 167 L CB 1.929 43.999 42.059 0.018 0.000 1.247 167 L HN 0.405 nan 8.230 nan 0.000 0.416 168 V N 2.811 122.829 119.914 0.173 0.000 2.348 168 V HA 0.143 4.263 4.120 -0.000 0.000 0.270 168 V C 0.474 176.700 176.094 0.221 0.000 1.037 168 V CA -0.599 61.825 62.300 0.207 0.000 0.872 168 V CB 0.643 32.618 31.823 0.254 0.000 1.002 168 V HN 0.617 nan 8.190 nan 0.000 0.464 169 H N 4.321 123.462 119.070 0.119 0.000 3.212 169 H HA -0.114 4.442 4.556 -0.000 0.000 0.292 169 H C 1.332 176.729 175.328 0.115 0.000 0.922 169 H CA 1.594 57.701 56.048 0.099 0.000 1.389 169 H CB 0.472 30.280 29.762 0.078 0.000 1.321 169 H HN 1.009 nan 8.280 nan 0.000 0.563 170 S N 1.514 117.295 115.700 0.135 0.000 3.146 170 S HA -0.306 4.164 4.470 -0.000 0.000 0.285 170 S C 0.969 175.653 174.600 0.141 0.000 1.293 170 S CA 1.668 59.955 58.200 0.145 0.000 1.137 170 S CB -1.507 61.834 63.200 0.237 0.000 1.357 170 S HN 0.964 nan 8.310 nan 0.000 0.678 171 H N -0.194 118.889 119.070 0.022 0.000 2.772 171 H HA 0.530 5.086 4.556 -0.000 0.000 0.222 171 H C 0.919 176.122 175.328 -0.210 0.000 1.135 171 H CA 0.468 56.492 56.048 -0.039 0.000 1.513 171 H CB 0.958 30.787 29.762 0.111 0.000 1.377 171 H HN 0.482 nan 8.280 nan 0.000 0.524 172 G N 0.121 108.857 108.800 -0.107 0.000 2.320 172 G HA2 0.209 4.169 3.960 -0.000 0.000 0.296 172 G HA3 0.209 4.169 3.960 -0.000 0.000 0.296 172 G C -3.077 171.761 174.900 -0.104 0.000 1.306 172 G CA -0.828 44.143 45.100 -0.215 0.000 0.836 172 G HN 0.236 nan 8.290 nan 0.000 0.517 173 P HA 0.638 nan 4.420 nan 0.000 0.279 173 P C -1.473 175.773 177.300 -0.090 0.000 1.252 173 P CA -0.248 62.827 63.100 -0.042 0.000 0.811 173 P CB 1.288 32.945 31.700 -0.071 0.000 1.035 174 F N 0.481 120.457 119.950 0.043 0.000 2.557 174 F HA 0.589 5.116 4.527 -0.000 0.000 0.316 174 F C 0.128 175.884 175.800 -0.073 0.000 1.141 174 F CA -0.278 57.771 58.000 0.082 0.000 0.922 174 F CB 2.079 41.140 39.000 0.102 0.000 1.194 174 F HN 0.377 nan 8.300 nan 0.000 0.443 175 A N 2.929 125.816 122.820 0.112 0.000 2.430 175 A HA 0.957 5.277 4.320 -0.000 0.000 0.300 175 A C -1.971 175.688 177.584 0.125 0.000 1.124 175 A CA -0.669 51.293 52.037 -0.125 0.000 0.766 175 A CB 1.393 20.372 19.000 -0.036 0.000 1.328 175 A HN 0.869 nan 8.150 nan 0.000 0.424 176 W N -1.092 120.281 121.300 0.122 0.000 3.025 176 W HA 0.806 5.466 4.660 -0.000 0.000 0.343 176 W C -0.149 176.419 176.519 0.081 0.000 1.246 176 W CA -0.498 56.898 57.345 0.084 0.000 1.178 176 W CB 0.573 30.048 29.460 0.025 0.000 1.463 176 W HN 1.417 nan 8.180 nan 0.000 0.578 177 G N -0.251 108.774 108.800 0.376 0.000 2.554 177 G HA2 0.262 4.222 3.960 -0.000 0.000 0.306 177 G HA3 0.262 4.222 3.960 -0.000 0.000 0.306 177 G C -0.300 174.720 174.900 0.200 0.000 1.320 177 G CA -0.858 44.385 45.100 0.238 0.000 0.800 177 G HN 0.484 nan 8.290 nan 0.000 0.481 178 K N -0.246 120.225 120.400 0.120 0.000 2.147 178 K HA -0.020 4.300 4.320 -0.000 0.000 0.205 178 K C 0.627 177.281 176.600 0.090 0.000 1.049 178 K CA 1.825 58.164 56.287 0.088 0.000 0.936 178 K CB -0.178 32.343 32.500 0.033 0.000 0.722 178 K HN 0.575 nan 8.250 nan 0.000 0.446 179 N N -2.872 115.880 118.700 0.086 0.000 3.277 179 N HA 0.283 5.023 4.740 -0.000 0.000 0.278 179 N C 0.116 175.683 175.510 0.095 0.000 1.544 179 N CA -0.174 52.927 53.050 0.085 0.000 0.869 179 N CB 0.388 38.898 38.487 0.037 0.000 1.584 179 N HN -0.185 nan 8.380 nan 0.000 0.564 180 A N -0.122 122.753 122.820 0.092 0.000 1.865 180 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 180 A C 1.830 179.438 177.584 0.039 0.000 1.191 180 A CA 2.173 54.268 52.037 0.098 0.000 0.623 180 A CB -1.224 17.832 19.000 0.093 0.000 0.826 180 A HN 0.841 nan 8.150 nan 0.000 0.444 181 E N -0.555 119.631 120.200 -0.023 0.000 2.058 181 E HA -0.291 4.059 4.350 -0.000 0.000 0.194 181 E C 1.747 178.197 176.600 -0.251 0.000 0.997 181 E CA 1.580 57.899 56.400 -0.135 0.000 0.801 181 E CB -0.246 29.351 29.700 -0.172 0.000 0.746 181 E HN 0.572 nan 8.360 nan 0.000 0.450 182 D N -0.341 119.955 120.400 -0.174 0.000 2.149 182 D HA -0.138 4.502 4.640 -0.000 0.000 0.198 182 D C 1.774 178.077 176.300 0.005 0.000 0.990 182 D CA 1.578 55.504 54.000 -0.123 0.000 0.839 182 D CB -0.126 40.652 40.800 -0.037 0.000 0.948 182 D HN 0.295 nan 8.370 nan 0.000 0.460 183 A N -0.351 122.502 122.820 0.055 0.000 1.930 183 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 183 A C 2.479 180.115 177.584 0.087 0.000 1.175 183 A CA 1.309 53.412 52.037 0.111 0.000 0.627 183 A CB -0.712 18.394 19.000 0.178 0.000 0.815 183 A HN 0.204 nan 8.150 nan 0.000 0.443 184 V N -0.292 119.657 119.914 0.058 0.000 2.343 184 V HA -0.296 3.824 4.120 -0.000 0.000 0.247 184 V C 2.286 178.428 176.094 0.080 0.000 1.051 184 V CA 2.214 64.543 62.300 0.048 0.000 1.036 184 V CB -1.106 30.731 31.823 0.023 0.000 0.654 184 V HN 0.716 nan 8.190 nan 0.000 0.451 185 H N -0.124 118.922 119.070 -0.039 0.000 2.353 185 H HA -0.136 4.420 4.556 -0.000 0.000 0.300 185 H C 2.303 177.594 175.328 -0.062 0.000 1.090 185 H CA 1.381 57.400 56.048 -0.050 0.000 1.327 185 H CB 0.101 29.891 29.762 0.047 0.000 1.383 185 H HN 0.411 nan 8.280 nan 0.000 0.508 186 N N 0.693 119.474 118.700 0.135 0.000 2.188 186 N HA -0.095 4.645 4.740 -0.000 0.000 0.184 186 N C 2.012 177.575 175.510 0.088 0.000 1.018 186 N CA 0.995 54.081 53.050 0.060 0.000 0.858 186 N CB -0.303 38.194 38.487 0.016 0.000 0.989 186 N HN 0.324 nan 8.380 nan 0.000 0.426 187 A N 1.535 124.387 122.820 0.054 0.000 1.930 187 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 187 A C 2.225 179.805 177.584 -0.007 0.000 1.175 187 A CA 0.993 53.046 52.037 0.028 0.000 0.627 187 A CB -0.610 18.403 19.000 0.022 0.000 0.815 187 A HN 0.453 nan 8.150 nan 0.000 0.443 188 I N -2.401 118.141 120.570 -0.046 0.000 2.500 188 I HA -0.065 4.105 4.170 -0.000 0.000 0.252 188 I C 1.764 177.823 176.117 -0.097 0.000 1.142 188 I CA 1.257 62.512 61.300 -0.076 0.000 1.451 188 I CB -0.188 37.725 38.000 -0.146 0.000 1.093 188 I HN 0.023 nan 8.210 nan 0.000 0.430 189 V N 1.373 121.193 119.914 -0.157 0.000 2.453 189 V HA -0.204 3.916 4.120 -0.000 0.000 0.247 189 V C 2.547 178.601 176.094 -0.067 0.000 1.048 189 V CA 1.626 63.797 62.300 -0.216 0.000 1.049 189 V CB -0.646 30.834 31.823 -0.572 0.000 0.672 189 V HN 0.521 nan 8.190 nan 0.000 0.457 190 L N 1.021 122.251 121.223 0.013 0.000 2.012 190 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 190 L C 2.398 179.177 176.870 -0.153 0.000 1.073 190 L CA 2.559 57.298 54.840 -0.168 0.000 0.748 190 L CB -0.986 40.989 42.059 -0.140 0.000 0.891 190 L HN 0.432 nan 8.230 nan 0.000 0.431 191 E N -0.307 119.864 120.200 -0.049 0.000 2.110 191 E HA -0.265 4.085 4.350 -0.000 0.000 0.193 191 E C 2.096 178.732 176.600 0.060 0.000 0.988 191 E CA 1.491 57.914 56.400 0.039 0.000 0.804 191 E CB -0.214 29.528 29.700 0.070 0.000 0.745 191 E HN 0.568 nan 8.360 nan 0.000 0.458 192 E N -0.329 119.871 120.200 -0.001 0.000 2.031 192 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 192 E C 2.124 178.754 176.600 0.050 0.000 0.994 192 E CA 1.826 58.231 56.400 0.008 0.000 0.800 192 E CB -0.329 29.344 29.700 -0.045 0.000 0.752 192 E HN 0.297 nan 8.360 nan 0.000 0.447 193 V N -1.398 118.499 119.914 -0.029 0.000 2.759 193 V HA -0.019 4.101 4.120 -0.000 0.000 0.256 193 V C 2.105 178.163 176.094 -0.060 0.000 1.080 193 V CA 1.551 63.831 62.300 -0.034 0.000 1.101 193 V CB -0.803 30.940 31.823 -0.133 0.000 0.698 193 V HN 0.271 nan 8.190 nan 0.000 0.477 194 A N -0.178 122.595 122.820 -0.078 0.000 1.873 194 A HA -0.130 4.190 4.320 -0.000 0.000 0.215 194 A C 2.163 179.942 177.584 0.325 0.000 1.186 194 A CA 1.827 53.850 52.037 -0.022 0.000 0.616 194 A CB -0.943 18.094 19.000 0.062 0.000 0.823 194 A HN 0.728 nan 8.150 nan 0.000 0.442 195 Y N 0.380 120.744 120.300 0.106 0.000 2.089 195 Y HA -0.237 4.313 4.550 -0.000 0.000 0.282 195 Y C 2.401 178.371 175.900 0.118 0.000 1.139 195 Y CA 2.405 60.498 58.100 -0.012 0.000 1.123 195 Y CB -0.322 37.970 38.460 -0.281 0.000 0.980 195 Y HN 0.264 nan 8.280 nan 0.000 0.493 196 M N -0.450 119.300 119.600 0.250 0.000 2.279 196 M HA -0.134 4.346 4.480 -0.000 0.000 0.264 196 M C 2.344 178.717 176.300 0.122 0.000 1.062 196 M CA 1.459 56.876 55.300 0.194 0.000 1.099 196 M CB -0.785 31.933 32.600 0.196 0.000 1.394 196 M HN 0.490 nan 8.290 nan 0.000 0.426 197 G N 0.774 109.665 108.800 0.151 0.000 2.432 197 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.219 197 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.219 197 G C 1.497 176.574 174.900 0.296 0.000 1.135 197 G CA 0.518 45.762 45.100 0.240 0.000 0.767 197 G HN 0.391 nan 8.290 nan 0.000 0.550 198 I N -0.344 120.283 120.570 0.095 0.000 2.202 198 I HA -0.097 4.073 4.170 -0.000 0.000 0.242 198 I C 2.237 178.048 176.117 -0.510 0.000 1.091 198 I CA 0.997 62.065 61.300 -0.388 0.000 1.368 198 I CB -0.198 37.314 38.000 -0.813 0.000 1.058 198 I HN 0.083 nan 8.210 nan 0.000 0.410 199 F N 0.561 120.433 119.950 -0.129 0.000 2.512 199 F HA -0.084 4.443 4.527 -0.000 0.000 0.296 199 F C 2.643 178.414 175.800 -0.048 0.000 1.110 199 F CA 0.539 58.470 58.000 -0.115 0.000 1.446 199 F CB -0.989 37.905 39.000 -0.177 0.000 1.092 199 F HN 0.297 nan 8.300 nan 0.000 0.554 200 C N -0.197 119.172 119.300 0.114 0.000 2.468 200 C HA 0.042 4.502 4.460 -0.000 0.000 0.277 200 C C 2.687 177.709 174.990 0.054 0.000 1.400 200 C CA 0.108 59.177 59.018 0.086 0.000 1.770 200 C CB -1.378 26.407 27.740 0.076 0.000 1.905 200 C HN 0.513 nan 8.230 nan 0.000 0.519 201 R N 1.031 121.552 120.500 0.035 0.000 2.073 201 R HA -0.137 4.203 4.340 -0.000 0.000 0.229 201 R C 2.513 178.808 176.300 -0.007 0.000 1.120 201 R CA 1.648 57.755 56.100 0.012 0.000 0.967 201 R CB -0.579 29.715 30.300 -0.010 0.000 0.862 201 R HN 0.726 nan 8.270 nan 0.000 0.436 202 Q N 0.522 120.315 119.800 -0.012 0.000 2.084 202 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 202 Q C 2.154 178.172 176.000 0.031 0.000 0.978 202 Q CA 1.601 57.409 55.803 0.009 0.000 0.844 202 Q CB -0.022 28.753 28.738 0.060 0.000 0.898 202 Q HN 0.432 nan 8.270 nan 0.000 0.426 203 L N -0.450 120.803 121.223 0.050 0.000 2.093 203 L HA -0.008 4.332 4.340 -0.000 0.000 0.208 203 L C 0.764 177.648 176.870 0.023 0.000 1.085 203 L CA 0.687 55.550 54.840 0.039 0.000 0.755 203 L CB 0.030 42.116 42.059 0.046 0.000 0.904 203 L HN 0.136 nan 8.230 nan 0.000 0.435 204 A N -0.663 122.169 122.820 0.021 0.000 2.943 204 A HA 0.387 4.707 4.320 -0.000 0.000 0.327 204 A C -1.832 175.756 177.584 0.007 0.000 1.141 204 A CA -0.927 51.117 52.037 0.012 0.000 0.773 204 A CB 0.169 19.177 19.000 0.014 0.000 1.143 204 A HN -0.084 nan 8.150 nan 0.000 0.463 205 P HA -0.167 nan 4.420 nan 0.000 0.221 205 P C 0.499 177.796 177.300 -0.005 0.000 1.145 205 P CA 1.351 64.446 63.100 -0.007 0.000 0.795 205 P CB 0.395 32.086 31.700 -0.014 0.000 0.775 206 Q N -0.881 118.917 119.800 -0.003 0.000 2.188 206 Q HA 0.254 4.594 4.340 -0.000 0.000 0.212 206 Q C 0.529 176.526 176.000 -0.004 0.000 0.846 206 Q CA -0.323 55.478 55.803 -0.004 0.000 0.989 206 Q CB -0.309 28.425 28.738 -0.005 0.000 1.114 206 Q HN 0.253 nan 8.270 nan 0.000 0.488 207 L N 3.506 124.729 121.223 -0.000 0.000 2.559 207 L HA 0.120 4.460 4.340 -0.000 0.000 0.274 207 L C -1.813 175.051 176.870 -0.009 0.000 1.205 207 L CA -1.016 53.823 54.840 -0.002 0.000 0.907 207 L CB 0.584 42.645 42.059 0.004 0.000 1.153 207 L HN 0.162 nan 8.230 nan 0.000 0.490 208 P HA 0.191 nan 4.420 nan 0.000 0.276 208 P C -1.005 176.272 177.300 -0.037 0.000 1.244 208 P CA -0.684 62.402 63.100 -0.025 0.000 0.801 208 P CB 0.833 32.519 31.700 -0.022 0.000 1.006 209 D N 0.872 121.240 120.400 -0.053 0.000 2.390 209 D HA 0.070 4.710 4.640 -0.000 0.000 0.236 209 D C 0.861 177.117 176.300 -0.074 0.000 1.189 209 D CA 0.252 54.204 54.000 -0.081 0.000 0.887 209 D CB 0.119 40.858 40.800 -0.103 0.000 1.198 209 D HN 0.391 nan 8.370 nan 0.000 0.444 210 M N -0.255 119.290 119.600 -0.091 0.000 2.240 210 M HA 0.060 4.540 4.480 -0.000 0.000 0.317 210 M C -0.205 176.064 176.300 -0.052 0.000 1.087 210 M CA -0.105 55.154 55.300 -0.068 0.000 1.176 210 M CB 0.071 32.622 32.600 -0.082 0.000 1.439 210 M HN 0.149 nan 8.290 nan 0.000 0.452 211 Q N 1.840 121.625 119.800 -0.026 0.000 2.283 211 Q HA -0.108 4.232 4.340 -0.000 0.000 0.301 211 Q C 0.676 176.673 176.000 -0.005 0.000 1.063 211 Q CA 0.097 55.894 55.803 -0.011 0.000 0.952 211 Q CB 0.579 29.323 28.738 0.009 0.000 1.166 211 Q HN 0.731 nan 8.270 nan 0.000 0.381 212 Q N 2.070 121.863 119.800 -0.012 0.000 2.135 212 Q HA -0.187 4.153 4.340 -0.000 0.000 0.204 212 Q C 1.379 177.404 176.000 0.042 0.000 0.981 212 Q CA 2.441 58.240 55.803 -0.007 0.000 0.856 212 Q CB -0.111 28.616 28.738 -0.019 0.000 0.902 212 Q HN 0.824 nan 8.270 nan 0.000 0.425 213 T N 0.688 115.268 114.554 0.044 0.000 2.720 213 T HA -0.147 4.203 4.350 -0.000 0.000 0.268 213 T C 1.510 176.267 174.700 0.095 0.000 1.037 213 T CA 1.286 63.424 62.100 0.064 0.000 1.144 213 T CB -0.362 68.534 68.868 0.047 0.000 0.864 213 T HN 0.248 nan 8.240 nan 0.000 0.444 214 L N 0.906 122.186 121.223 0.094 0.000 2.056 214 L HA 0.143 4.483 4.340 -0.000 0.000 0.207 214 L C 2.131 179.123 176.870 0.202 0.000 1.078 214 L CA 1.364 56.294 54.840 0.150 0.000 0.749 214 L CB -0.817 41.301 42.059 0.097 0.000 0.901 214 L HN 0.246 nan 8.230 nan 0.000 0.433 215 L N -0.577 120.726 121.223 0.135 0.000 2.012 215 L HA -0.258 4.082 4.340 -0.000 0.000 0.210 215 L C 2.287 179.340 176.870 0.304 0.000 1.073 215 L CA 1.729 56.673 54.840 0.174 0.000 0.748 215 L CB -0.488 41.613 42.059 0.071 0.000 0.891 215 L HN 0.448 nan 8.230 nan 0.000 0.431 216 N N 0.067 118.930 118.700 0.272 0.000 2.084 216 N HA -0.223 4.517 4.740 -0.000 0.000 0.190 216 N C 1.801 177.418 175.510 0.178 0.000 1.030 216 N CA 0.976 54.194 53.050 0.279 0.000 0.849 216 N CB -0.317 38.289 38.487 0.198 0.000 1.012 216 N HN 0.199 nan 8.380 nan 0.000 0.423 217 K N 1.311 121.798 120.400 0.146 0.000 2.020 217 K HA -0.159 4.161 4.320 -0.000 0.000 0.212 217 K C 1.872 178.480 176.600 0.014 0.000 1.050 217 K CA 1.470 57.794 56.287 0.062 0.000 0.929 217 K CB -0.580 31.953 32.500 0.055 0.000 0.714 217 K HN 0.453 nan 8.250 nan 0.000 0.443 218 H N -1.891 117.228 119.070 0.081 0.000 2.333 218 H HA -0.133 4.423 4.556 -0.000 0.000 0.302 218 H C 2.076 177.433 175.328 0.047 0.000 1.075 218 H CA 1.799 57.890 56.048 0.072 0.000 1.348 218 H CB -0.234 29.593 29.762 0.108 0.000 1.393 218 H HN 0.251 nan 8.280 nan 0.000 0.509 219 Y N 0.889 121.250 120.300 0.101 0.000 2.220 219 Y HA -0.151 4.399 4.550 -0.000 0.000 0.291 219 Y C 2.347 178.133 175.900 -0.190 0.000 1.129 219 Y CA 0.698 58.734 58.100 -0.106 0.000 1.161 219 Y CB -0.231 38.150 38.460 -0.133 0.000 0.997 219 Y HN -0.016 nan 8.280 nan 0.000 0.522 220 L N 0.427 121.634 121.223 -0.027 0.000 2.201 220 L HA -0.127 4.213 4.340 -0.000 0.000 0.212 220 L C 2.566 179.383 176.870 -0.088 0.000 1.105 220 L CA 1.439 56.230 54.840 -0.081 0.000 0.775 220 L CB -0.828 41.207 42.059 -0.041 0.000 0.913 220 L HN 0.154 nan 8.230 nan 0.000 0.440 221 R N -0.305 120.148 120.500 -0.079 0.000 2.082 221 R HA -0.132 4.208 4.340 -0.000 0.000 0.234 221 R C 1.031 177.271 176.300 -0.100 0.000 1.136 221 R CA 1.367 57.413 56.100 -0.089 0.000 0.935 221 R CB 0.065 30.295 30.300 -0.116 0.000 0.842 221 R HN 0.237 nan 8.270 nan 0.000 0.430 222 K N -0.720 119.617 120.400 -0.104 0.000 2.440 222 K HA 0.156 4.476 4.320 -0.000 0.000 0.252 222 K C -0.264 176.284 176.600 -0.087 0.000 1.044 222 K CA -0.263 55.948 56.287 -0.127 0.000 0.962 222 K CB 0.183 32.581 32.500 -0.170 0.000 1.269 222 K HN 0.234 nan 8.250 nan 0.000 0.505 223 H N 0.000 118.856 119.070 -0.357 0.000 2.539 223 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 223 H CA 0.000 55.857 56.048 -0.318 0.000 1.023 223 H CB 0.000 29.430 29.762 -0.554 0.000 1.292 223 H HN 0.000 nan 8.280 nan 0.000 0.496