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_B 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 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 2 L N 1.116 122.337 121.223 -0.002 0.000 2.928 2 L HA 0.393 4.733 4.340 -0.000 0.000 0.318 2 L C 0.424 177.300 176.870 0.009 0.000 1.305 2 L CA -0.429 54.413 54.840 0.003 0.000 0.756 2 L CB 0.815 42.875 42.059 0.001 0.000 1.155 2 L HN -0.006 nan 8.230 nan 0.000 0.561 3 E N 0.462 120.667 120.200 0.008 0.000 2.136 3 E HA -0.308 4.042 4.350 -0.000 0.000 0.208 3 E C 1.546 178.156 176.600 0.017 0.000 1.035 3 E CA 2.242 58.649 56.400 0.012 0.000 0.838 3 E CB 0.044 29.750 29.700 0.009 0.000 0.748 3 E HN 0.552 nan 8.360 nan 0.000 0.459 4 D N -0.214 120.196 120.400 0.016 0.000 2.097 4 D HA -0.129 4.511 4.640 -0.000 0.000 0.195 4 D C 1.917 178.232 176.300 0.026 0.000 0.989 4 D CA 0.882 54.894 54.000 0.020 0.000 0.827 4 D CB -0.214 40.596 40.800 0.017 0.000 0.966 4 D HN 0.145 nan 8.370 nan 0.000 0.456 5 L N 0.026 121.265 121.223 0.027 0.000 2.042 5 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 5 L C 2.403 179.300 176.870 0.046 0.000 1.076 5 L CA 1.397 56.259 54.840 0.037 0.000 0.749 5 L CB -0.267 41.811 42.059 0.033 0.000 0.893 5 L HN 0.118 nan 8.230 nan 0.000 0.432 6 K N -0.991 119.431 120.400 0.037 0.000 2.103 6 K HA -0.206 4.114 4.320 -0.000 0.000 0.207 6 K C 2.232 178.860 176.600 0.046 0.000 1.048 6 K CA 0.856 57.167 56.287 0.040 0.000 0.930 6 K CB -0.150 32.366 32.500 0.027 0.000 0.716 6 K HN 0.145 nan 8.250 nan 0.000 0.444 7 R N 1.622 122.146 120.500 0.040 0.000 2.073 7 R HA -0.115 4.225 4.340 -0.000 0.000 0.234 7 R C 2.150 178.480 176.300 0.050 0.000 1.134 7 R CA 1.563 57.687 56.100 0.041 0.000 0.952 7 R CB -0.384 29.935 30.300 0.033 0.000 0.850 7 R HN 0.339 nan 8.270 nan 0.000 0.433 8 Q N -0.441 119.389 119.800 0.050 0.000 2.030 8 Q HA -0.134 4.206 4.340 -0.000 0.000 0.204 8 Q C 2.124 178.169 176.000 0.075 0.000 0.986 8 Q CA 1.969 57.805 55.803 0.055 0.000 0.843 8 Q CB -0.099 28.671 28.738 0.052 0.000 0.904 8 Q HN 0.107 nan 8.270 nan 0.000 0.420 9 V N 1.455 121.421 119.914 0.087 0.000 2.407 9 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 9 V C 2.147 178.309 176.094 0.113 0.000 1.055 9 V CA 1.366 63.734 62.300 0.113 0.000 1.049 9 V CB -0.671 31.225 31.823 0.122 0.000 0.662 9 V HN 0.481 nan 8.190 nan 0.000 0.455 10 L N 0.497 121.776 121.223 0.093 0.000 2.017 10 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 10 L C 2.435 179.367 176.870 0.104 0.000 1.073 10 L CA 2.224 57.122 54.840 0.096 0.000 0.745 10 L CB -0.853 41.249 42.059 0.072 0.000 0.894 10 L HN 0.438 nan 8.230 nan 0.000 0.432 11 E N 0.240 120.491 120.200 0.085 0.000 2.077 11 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 11 E C 2.239 178.894 176.600 0.091 0.000 0.989 11 E CA 1.188 57.636 56.400 0.080 0.000 0.800 11 E CB -0.134 29.604 29.700 0.064 0.000 0.746 11 E HN 0.667 nan 8.360 nan 0.000 0.452 12 A N 2.068 124.946 122.820 0.095 0.000 1.883 12 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 12 A C 1.945 179.601 177.584 0.120 0.000 1.186 12 A CA 1.491 53.589 52.037 0.100 0.000 0.624 12 A CB -0.547 18.518 19.000 0.108 0.000 0.822 12 A HN 0.156 nan 8.150 nan 0.000 0.444 13 N N -0.278 118.517 118.700 0.159 0.000 2.104 13 N HA -0.136 4.604 4.740 -0.000 0.000 0.190 13 N C 1.484 177.089 175.510 0.158 0.000 1.024 13 N CA 1.386 54.577 53.050 0.234 0.000 0.853 13 N CB -0.374 38.297 38.487 0.307 0.000 1.008 13 N HN 0.294 nan 8.380 nan 0.000 0.424 14 L N 1.268 122.572 121.223 0.134 0.000 2.191 14 L HA -0.033 4.307 4.340 -0.000 0.000 0.212 14 L C 2.273 179.118 176.870 -0.041 0.000 1.103 14 L CA 0.885 55.754 54.840 0.047 0.000 0.769 14 L CB -0.902 41.206 42.059 0.081 0.000 0.908 14 L HN 0.088 nan 8.230 nan 0.000 0.438 15 A N -1.451 121.391 122.820 0.036 0.000 2.014 15 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 15 A C 2.124 179.780 177.584 0.121 0.000 1.163 15 A CA 0.851 52.964 52.037 0.126 0.000 0.652 15 A CB -0.442 18.672 19.000 0.191 0.000 0.808 15 A HN 0.268 nan 8.150 nan 0.000 0.449 16 L N 0.361 121.561 121.223 -0.038 0.000 1.990 16 L HA -0.128 4.212 4.340 -0.000 0.000 0.213 16 L C -0.260 176.519 176.870 -0.152 0.000 1.072 16 L CA 2.666 57.454 54.840 -0.087 0.000 0.755 16 L CB -1.416 40.557 42.059 -0.144 0.000 0.889 16 L HN 0.284 nan 8.230 nan 0.000 0.432 17 P HA -0.150 nan 4.420 nan 0.000 0.222 17 P C 1.324 178.524 177.300 -0.167 0.000 1.153 17 P CA 1.300 64.237 63.100 -0.271 0.000 0.798 17 P CB 0.042 31.507 31.700 -0.391 0.000 0.796 18 K N -0.617 119.682 120.400 -0.167 0.000 2.148 18 K HA -0.119 4.201 4.320 -0.000 0.000 0.204 18 K C 1.225 177.617 176.600 -0.346 0.000 1.050 18 K CA 1.157 57.301 56.287 -0.238 0.000 0.942 18 K CB -0.482 31.855 32.500 -0.272 0.000 0.724 18 K HN 0.386 nan 8.250 nan 0.000 0.446 19 H N 0.573 119.607 119.070 -0.060 0.000 2.537 19 H HA 0.196 4.752 4.556 -0.000 0.000 0.295 19 H C -0.471 174.834 175.328 -0.038 0.000 1.054 19 H CA -0.322 55.700 56.048 -0.043 0.000 1.156 19 H CB -0.069 29.676 29.762 -0.030 0.000 1.468 19 H HN 0.141 nan 8.280 nan 0.000 0.551 20 N N 0.846 119.547 118.700 0.002 0.000 2.710 20 N HA -0.207 4.533 4.740 -0.000 0.000 0.249 20 N C 0.259 175.795 175.510 0.043 0.000 1.059 20 N CA 0.538 53.592 53.050 0.005 0.000 0.720 20 N CB -1.192 37.297 38.487 0.004 0.000 0.983 20 N HN 0.533 nan 8.380 nan 0.000 0.544 21 L N -1.191 120.060 121.223 0.046 0.000 2.592 21 L HA 0.261 4.601 4.340 -0.000 0.000 0.227 21 L C 0.889 177.805 176.870 0.076 0.000 1.127 21 L CA 0.168 55.045 54.840 0.061 0.000 0.884 21 L CB 0.471 42.559 42.059 0.049 0.000 1.065 21 L HN 0.114 nan 8.230 nan 0.000 0.457 22 V N -1.666 118.279 119.914 0.052 0.000 3.258 22 V HA 0.562 4.682 4.120 -0.000 0.000 0.299 22 V C -1.173 174.921 176.094 -0.001 0.000 1.376 22 V CA -0.292 62.069 62.300 0.101 0.000 1.063 22 V CB 2.735 34.617 31.823 0.099 0.000 1.103 22 V HN 0.065 nan 8.190 nan 0.000 0.451 23 T N 2.727 117.219 114.554 -0.103 0.000 2.883 23 T HA 0.725 5.075 4.350 -0.000 0.000 0.296 23 T C -0.037 174.286 174.700 -0.629 0.000 1.117 23 T CA 0.061 61.946 62.100 -0.359 0.000 1.006 23 T CB 1.634 70.212 68.868 -0.484 0.000 1.191 23 T HN 0.950 nan 8.240 nan 0.000 0.508 24 L N -0.131 120.801 121.223 -0.485 0.000 6.032 24 L HA -0.317 4.023 4.340 -0.000 0.000 0.053 24 L C 1.750 178.479 176.870 -0.234 0.000 2.286 24 L CA 1.864 56.444 54.840 -0.433 0.000 1.682 24 L CB -1.654 39.975 42.059 -0.718 0.000 2.737 24 L HN 0.979 nan 8.230 nan 0.000 0.986 25 T N -3.772 110.622 114.554 -0.267 0.000 3.176 25 T HA 0.209 4.559 4.350 -0.000 0.000 0.263 25 T C 0.044 174.808 174.700 0.107 0.000 1.021 25 T CA -0.579 61.468 62.100 -0.087 0.000 0.905 25 T CB -0.135 68.676 68.868 -0.095 0.000 1.057 25 T HN 0.287 nan 8.240 nan 0.000 0.558 26 W N 2.056 123.384 121.300 0.046 0.000 2.079 26 W HA 0.530 5.190 4.660 0.000 0.000 0.354 26 W C 1.218 177.767 176.519 0.049 0.000 1.302 26 W CA 0.543 57.858 57.345 -0.050 0.000 1.281 26 W CB -0.781 28.565 29.460 -0.190 0.000 1.165 26 W HN 0.716 nan 8.180 nan 0.000 0.603 27 G N 1.820 110.739 108.800 0.198 0.000 2.712 27 G HA2 0.079 4.039 3.960 -0.000 0.000 0.686 27 G HA3 0.079 4.039 3.960 -0.000 0.000 0.686 27 G C -1.041 174.012 174.900 0.255 0.000 1.321 27 G CA -0.509 44.687 45.100 0.161 0.000 0.813 27 G HN 1.331 nan 8.290 nan 0.000 0.599 28 N N -2.252 116.601 118.700 0.256 0.000 2.928 28 N HA 0.576 5.316 4.740 -0.000 0.000 0.247 28 N C -1.148 174.558 175.510 0.326 0.000 1.141 28 N CA -0.497 52.723 53.050 0.283 0.000 0.977 28 N CB 1.689 40.333 38.487 0.261 0.000 1.663 28 N HN 1.006 nan 8.380 nan 0.000 0.509 29 V N 0.100 120.189 119.914 0.291 0.000 2.769 29 V HA 0.931 5.051 4.120 -0.000 0.000 0.312 29 V C -0.378 175.904 176.094 0.314 0.000 1.061 29 V CA -0.537 61.955 62.300 0.320 0.000 0.931 29 V CB 1.657 33.621 31.823 0.234 0.000 1.010 29 V HN 1.069 nan 8.190 nan 0.000 0.433 30 S N 1.962 117.905 115.700 0.406 0.000 2.579 30 S HA 0.967 5.437 4.470 -0.000 0.000 0.272 30 S C -0.854 174.009 174.600 0.438 0.000 1.141 30 S CA -0.248 58.204 58.200 0.419 0.000 0.843 30 S CB 2.241 65.763 63.200 0.537 0.000 1.122 30 S HN 1.695 nan 8.310 nan 0.000 0.468 31 A N 1.058 124.094 122.820 0.360 0.000 2.475 31 A HA 0.860 5.180 4.320 -0.000 0.000 0.301 31 A C -0.787 176.859 177.584 0.104 0.000 1.059 31 A CA -0.808 51.381 52.037 0.252 0.000 0.710 31 A CB 1.664 20.763 19.000 0.165 0.000 1.288 31 A HN 1.469 nan 8.150 nan 0.000 0.408 32 V N 0.741 120.588 119.914 -0.111 0.000 2.966 32 V HA 0.702 4.822 4.120 -0.000 0.000 0.317 32 V C -1.128 174.901 176.094 -0.107 0.000 1.070 32 V CA -0.372 61.751 62.300 -0.295 0.000 1.008 32 V CB 1.875 33.191 31.823 -0.844 0.000 1.070 32 V HN 0.935 nan 8.190 nan 0.000 0.457 33 D N 2.759 123.110 120.400 -0.081 0.000 2.346 33 D HA 0.360 5.000 4.640 -0.000 0.000 0.255 33 D C 0.753 177.032 176.300 -0.036 0.000 1.276 33 D CA -0.512 53.467 54.000 -0.035 0.000 0.941 33 D CB 1.363 42.156 40.800 -0.013 0.000 1.199 33 D HN 0.394 nan 8.370 nan 0.000 0.537 34 R N 1.354 121.831 120.500 -0.039 0.000 2.096 34 R HA -0.097 4.243 4.340 -0.000 0.000 0.240 34 R C 1.662 177.959 176.300 -0.005 0.000 1.139 34 R CA 1.468 57.554 56.100 -0.022 0.000 0.952 34 R CB -0.089 30.204 30.300 -0.012 0.000 0.854 34 R HN 0.532 nan 8.270 nan 0.000 0.436 35 E N -0.163 120.035 120.200 -0.003 0.000 2.097 35 E HA -0.194 4.156 4.350 -0.000 0.000 0.196 35 E C 1.723 178.323 176.600 0.001 0.000 1.000 35 E CA 1.153 57.554 56.400 0.001 0.000 0.804 35 E CB -0.075 29.626 29.700 0.001 0.000 0.740 35 E HN 0.308 nan 8.360 nan 0.000 0.454 36 R N -0.298 120.201 120.500 -0.002 0.000 2.313 36 R HA 0.057 4.397 4.340 -0.000 0.000 0.199 36 R C 0.986 177.286 176.300 0.000 0.000 0.958 36 R CA 0.544 56.643 56.100 -0.003 0.000 1.047 36 R CB 0.290 30.586 30.300 -0.007 0.000 0.955 36 R HN 0.177 nan 8.270 nan 0.000 0.481 37 G N 1.851 110.655 108.800 0.006 0.000 2.338 37 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.296 37 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.296 37 G C -0.241 174.679 174.900 0.033 0.000 1.040 37 G CA 0.667 45.781 45.100 0.022 0.000 1.004 37 G HN 0.284 nan 8.290 nan 0.000 0.509 38 V N -0.295 119.635 119.914 0.027 0.000 3.216 38 V HA 0.915 5.035 4.120 -0.000 0.000 0.302 38 V C -1.000 175.135 176.094 0.069 0.000 1.286 38 V CA -0.706 61.603 62.300 0.015 0.000 1.048 38 V CB 2.182 33.977 31.823 -0.047 0.000 1.081 38 V HN 1.227 nan 8.190 nan 0.000 0.442 39 F N 2.445 122.351 119.950 -0.073 0.000 2.588 39 F HA 0.908 5.435 4.527 -0.000 0.000 0.310 39 F C -1.217 174.580 175.800 -0.004 0.000 1.082 39 F CA -1.106 56.837 58.000 -0.095 0.000 0.929 39 F CB 1.642 40.539 39.000 -0.173 0.000 1.254 39 F HN 0.245 nan 8.300 nan 0.000 0.455 40 V N 4.222 124.243 119.914 0.180 0.000 2.435 40 V HA 0.571 4.691 4.120 -0.000 0.000 0.290 40 V C -0.337 175.883 176.094 0.210 0.000 1.030 40 V CA -0.626 61.732 62.300 0.097 0.000 0.881 40 V CB 1.396 33.262 31.823 0.071 0.000 0.983 40 V HN 0.888 nan 8.190 nan 0.000 0.445 41 I N 3.001 123.650 120.570 0.131 0.000 2.969 41 I HA 0.476 4.646 4.170 -0.000 0.000 0.307 41 I C 0.080 176.242 176.117 0.074 0.000 1.149 41 I CA -0.931 60.453 61.300 0.140 0.000 1.008 41 I CB 2.009 40.093 38.000 0.140 0.000 1.232 41 I HN 0.636 nan 8.210 nan 0.000 0.435 42 K N 6.335 126.784 120.400 0.081 0.000 2.518 42 K HA 0.182 4.502 4.320 -0.000 0.000 0.276 42 K C -2.423 174.195 176.600 0.030 0.000 0.974 42 K CA -0.784 55.542 56.287 0.065 0.000 0.986 42 K CB 0.456 33.011 32.500 0.093 0.000 0.901 42 K HN 0.275 nan 8.250 nan 0.000 0.497 43 P HA 0.043 nan 4.420 nan 0.000 0.282 43 P C -1.086 176.208 177.300 -0.009 0.000 1.259 43 P CA -0.547 62.551 63.100 -0.002 0.000 0.826 43 P CB 1.540 33.233 31.700 -0.012 0.000 1.064 44 S N 0.358 116.061 115.700 0.004 0.000 2.525 44 S HA 0.510 4.980 4.470 -0.000 0.000 0.278 44 S C 0.974 175.570 174.600 -0.006 0.000 1.234 44 S CA 0.562 58.769 58.200 0.012 0.000 1.058 44 S CB -0.996 62.226 63.200 0.037 0.000 0.983 44 S HN 0.888 nan 8.310 nan 0.000 0.495 45 G N 2.443 111.234 108.800 -0.015 0.000 2.182 45 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.248 45 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.248 45 G C -0.305 174.567 174.900 -0.046 0.000 1.042 45 G CA 0.112 45.199 45.100 -0.022 0.000 0.775 45 G HN 1.113 nan 8.290 nan 0.000 0.501 46 V N 0.729 120.591 119.914 -0.087 0.000 2.569 46 V HA 0.365 4.485 4.120 -0.000 0.000 0.301 46 V C -0.206 175.783 176.094 -0.175 0.000 1.044 46 V CA -1.348 60.892 62.300 -0.100 0.000 0.874 46 V CB 1.832 33.606 31.823 -0.082 0.000 1.002 46 V HN 0.290 nan 8.190 nan 0.000 0.424 47 D N 2.595 122.920 120.400 -0.126 0.000 2.423 47 D HA 0.062 4.702 4.640 -0.000 0.000 0.238 47 D C 0.624 176.853 176.300 -0.118 0.000 1.142 47 D CA 0.228 54.149 54.000 -0.131 0.000 0.884 47 D CB 1.070 41.842 40.800 -0.046 0.000 1.199 47 D HN 0.528 nan 8.370 nan 0.000 0.438 48 Y N 0.652 120.945 120.300 -0.011 0.000 2.333 48 Y HA -0.202 4.348 4.550 -0.000 0.000 0.290 48 Y C 2.573 178.471 175.900 -0.002 0.000 1.144 48 Y CA 1.269 59.368 58.100 -0.002 0.000 1.228 48 Y CB -0.301 38.155 38.460 -0.006 0.000 0.985 48 Y HN 0.339 nan 8.280 nan 0.000 0.542 49 S N -1.297 114.482 115.700 0.132 0.000 2.607 49 S HA 0.009 4.479 4.470 -0.000 0.000 0.224 49 S C 1.357 175.983 174.600 0.043 0.000 0.969 49 S CA 0.616 58.860 58.200 0.073 0.000 0.927 49 S CB -0.253 62.975 63.200 0.046 0.000 0.772 49 S HN 0.313 nan 8.310 nan 0.000 0.533 50 I N 0.113 120.702 120.570 0.032 0.000 4.456 50 I HA 0.353 4.523 4.170 -0.000 0.000 0.329 50 I C 0.801 176.927 176.117 0.016 0.000 1.313 50 I CA -0.011 61.298 61.300 0.015 0.000 1.205 50 I CB -0.561 37.438 38.000 -0.001 0.000 1.179 50 I HN 0.390 nan 8.210 nan 0.000 0.419 51 M N 2.819 122.432 119.600 0.022 0.000 2.261 51 M HA -0.004 4.476 4.480 -0.000 0.000 0.350 51 M C 0.329 176.651 176.300 0.036 0.000 1.343 51 M CA 0.917 56.231 55.300 0.023 0.000 1.003 51 M CB 0.244 32.868 32.600 0.040 0.000 1.848 51 M HN 0.323 nan 8.290 nan 0.000 0.456 52 T N 1.741 116.311 114.554 0.027 0.000 2.916 52 T HA 0.684 5.034 4.350 -0.000 0.000 0.292 52 T C 0.740 175.458 174.700 0.029 0.000 1.064 52 T CA -0.503 61.614 62.100 0.028 0.000 1.011 52 T CB 1.618 70.497 68.868 0.019 0.000 1.152 52 T HN 0.683 nan 8.240 nan 0.000 0.510 53 A N 0.489 123.327 122.820 0.030 0.000 2.032 53 A HA -0.096 4.224 4.320 -0.000 0.000 0.221 53 A C 1.839 179.435 177.584 0.021 0.000 1.165 53 A CA 2.215 54.270 52.037 0.030 0.000 0.645 53 A CB -1.252 17.764 19.000 0.027 0.000 0.807 53 A HN 0.972 nan 8.150 nan 0.000 0.453 54 D N -0.292 120.117 120.400 0.015 0.000 2.224 54 D HA -0.097 4.543 4.640 -0.000 0.000 0.205 54 D C 1.043 177.347 176.300 0.005 0.000 0.965 54 D CA 1.126 55.131 54.000 0.008 0.000 0.852 54 D CB -0.081 40.723 40.800 0.006 0.000 0.947 54 D HN 0.385 nan 8.370 nan 0.000 0.494 55 D N -0.363 120.042 120.400 0.008 0.000 2.264 55 D HA -0.076 4.564 4.640 -0.000 0.000 0.208 55 D C 0.624 176.927 176.300 0.005 0.000 0.966 55 D CA 0.374 54.376 54.000 0.003 0.000 0.864 55 D CB -0.110 40.691 40.800 0.001 0.000 0.933 55 D HN 0.254 nan 8.370 nan 0.000 0.499 56 M N 0.793 120.401 119.600 0.013 0.000 2.252 56 M HA 0.071 4.551 4.480 -0.000 0.000 0.333 56 M C 0.195 176.494 176.300 -0.002 0.000 1.111 56 M CA -0.206 55.104 55.300 0.017 0.000 1.140 56 M CB 0.511 33.130 32.600 0.032 0.000 1.538 56 M HN -0.330 nan 8.290 nan 0.000 0.448 57 V N 3.119 123.026 119.914 -0.011 0.000 2.513 57 V HA 0.490 4.610 4.120 -0.000 0.000 0.299 57 V C -0.143 175.899 176.094 -0.088 0.000 1.035 57 V CA -0.958 61.316 62.300 -0.044 0.000 0.889 57 V CB 2.081 33.876 31.823 -0.047 0.000 0.988 57 V HN 0.624 nan 8.190 nan 0.000 0.440 58 V N 5.197 125.046 119.914 -0.109 0.000 2.407 58 V HA 0.519 4.639 4.120 -0.000 0.000 0.278 58 V C -0.151 175.792 176.094 -0.251 0.000 1.037 58 V CA -0.317 61.886 62.300 -0.161 0.000 0.900 58 V CB 1.572 33.335 31.823 -0.100 0.000 0.983 58 V HN 0.632 nan 8.190 nan 0.000 0.459 59 V N 3.349 122.979 119.914 -0.472 0.000 2.735 59 V HA 0.449 4.569 4.120 -0.000 0.000 0.310 59 V C 0.205 176.015 176.094 -0.473 0.000 1.061 59 V CA -0.645 61.327 62.300 -0.548 0.000 0.913 59 V CB 2.227 33.536 31.823 -0.856 0.000 1.005 59 V HN 0.855 nan 8.190 nan 0.000 0.428 60 S N 3.283 118.859 115.700 -0.207 0.000 2.510 60 S HA 0.296 4.766 4.470 -0.000 0.000 0.279 60 S C 1.143 175.795 174.600 0.086 0.000 1.284 60 S CA -0.385 57.782 58.200 -0.056 0.000 1.059 60 S CB 0.104 63.291 63.200 -0.022 0.000 0.901 60 S HN 0.540 nan 8.310 nan 0.000 0.491 61 I N 3.950 124.633 120.570 0.189 0.000 2.226 61 I HA -0.121 4.049 4.170 -0.000 0.000 0.245 61 I C 2.655 178.910 176.117 0.229 0.000 1.100 61 I CA 1.282 62.782 61.300 0.333 0.000 1.374 61 I CB -0.242 37.901 38.000 0.238 0.000 1.057 61 I HN 0.772 nan 8.210 nan 0.000 0.413 62 E N 0.521 120.800 120.200 0.133 0.000 2.046 62 E HA -0.211 4.139 4.350 -0.000 0.000 0.190 62 E C 2.039 178.680 176.600 0.068 0.000 0.982 62 E CA 2.020 58.475 56.400 0.093 0.000 0.800 62 E CB 0.141 29.873 29.700 0.054 0.000 0.756 62 E HN 0.522 nan 8.360 nan 0.000 0.449 63 T N -3.960 110.622 114.554 0.047 0.000 3.022 63 T HA 0.249 4.599 4.350 -0.000 0.000 0.250 63 T C 1.381 176.088 174.700 0.011 0.000 1.060 63 T CA 0.712 62.817 62.100 0.008 0.000 1.013 63 T CB 0.684 69.546 68.868 -0.009 0.000 0.982 63 T HN 0.284 nan 8.240 nan 0.000 0.508 64 G N 1.042 109.882 108.800 0.066 0.000 2.166 64 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.260 64 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.260 64 G C -0.171 174.735 174.900 0.010 0.000 0.986 64 G CA 0.426 45.578 45.100 0.086 0.000 0.683 64 G HN 0.732 nan 8.290 nan 0.000 0.527 65 E N -0.661 119.527 120.200 -0.020 0.000 2.313 65 E HA 0.513 4.863 4.350 -0.000 0.000 0.272 65 E C 0.555 177.114 176.600 -0.069 0.000 1.038 65 E CA -0.445 55.933 56.400 -0.037 0.000 0.863 65 E CB 1.663 31.343 29.700 -0.032 0.000 1.060 65 E HN 0.479 nan 8.360 nan 0.000 0.402 66 V N 5.621 125.497 119.914 -0.064 0.000 2.470 66 V HA 0.015 4.135 4.120 -0.000 0.000 0.276 66 V C 0.544 176.595 176.094 -0.071 0.000 1.040 66 V CA 0.169 62.419 62.300 -0.083 0.000 1.008 66 V CB 0.903 32.690 31.823 -0.061 0.000 0.990 66 V HN 0.691 nan 8.190 nan 0.000 0.477 67 V N 5.528 125.389 119.914 -0.088 0.000 2.725 67 V HA 0.228 4.348 4.120 -0.000 0.000 0.247 67 V C 0.848 176.911 176.094 -0.053 0.000 1.058 67 V CA 1.371 63.631 62.300 -0.066 0.000 1.080 67 V CB -0.404 31.375 31.823 -0.073 0.000 0.713 67 V HN 0.985 nan 8.190 nan 0.000 0.465 68 E N -1.125 119.039 120.200 -0.059 0.000 2.378 68 E HA 0.507 4.857 4.350 -0.000 0.000 0.283 68 E C -0.764 175.811 176.600 -0.042 0.000 0.979 68 E CA 0.148 56.522 56.400 -0.043 0.000 0.795 68 E CB 1.971 31.649 29.700 -0.037 0.000 1.221 68 E HN 0.294 nan 8.360 nan 0.000 0.428 69 G N 1.195 109.978 108.800 -0.030 0.000 2.397 69 G HA2 0.325 4.285 3.960 -0.000 0.000 0.453 69 G HA3 0.325 4.285 3.960 -0.000 0.000 0.453 69 G C -0.045 174.843 174.900 -0.019 0.000 1.579 69 G CA -0.101 44.984 45.100 -0.025 0.000 0.906 69 G HN 0.669 nan 8.290 nan 0.000 0.675 70 A N 1.244 124.056 122.820 -0.014 0.000 2.072 70 A HA 0.418 4.738 4.320 -0.000 0.000 0.216 70 A C 1.295 178.873 177.584 -0.010 0.000 1.156 70 A CA 1.376 53.407 52.037 -0.011 0.000 0.701 70 A CB 0.014 19.010 19.000 -0.008 0.000 0.816 70 A HN 0.603 nan 8.150 nan 0.000 0.458 71 K N 0.106 120.500 120.400 -0.010 0.000 2.106 71 K HA 0.338 4.658 4.320 -0.000 0.000 0.246 71 K C -0.064 176.531 176.600 -0.008 0.000 0.987 71 K CA -0.709 55.573 56.287 -0.008 0.000 0.904 71 K CB 1.061 33.556 32.500 -0.009 0.000 1.071 71 K HN 0.057 nan 8.250 nan 0.000 0.453 72 K N 3.136 123.535 120.400 -0.002 0.000 2.298 72 K HA 0.173 4.493 4.320 -0.000 0.000 0.280 72 K C -2.258 174.347 176.600 0.007 0.000 1.032 72 K CA -1.663 54.627 56.287 0.004 0.000 0.958 72 K CB 0.724 33.232 32.500 0.013 0.000 0.978 72 K HN 0.366 nan 8.250 nan 0.000 0.472 73 P HA -0.045 nan 4.420 nan 0.000 0.272 73 P C -0.445 176.880 177.300 0.041 0.000 1.240 73 P CA -0.302 62.808 63.100 0.015 0.000 0.791 73 P CB 0.674 32.377 31.700 0.005 0.000 0.978 74 S N 0.599 116.328 115.700 0.048 0.000 2.558 74 S HA -0.022 4.448 4.470 -0.000 0.000 0.293 74 S C 1.596 176.262 174.600 0.109 0.000 1.292 74 S CA 0.248 58.493 58.200 0.076 0.000 1.063 74 S CB -0.424 62.821 63.200 0.075 0.000 0.831 74 S HN 0.497 nan 8.310 nan 0.000 0.499 75 S N 2.544 118.322 115.700 0.129 0.000 2.500 75 S HA -0.072 4.397 4.470 -0.000 0.000 0.239 75 S C 0.746 175.455 174.600 0.182 0.000 0.989 75 S CA 0.915 59.203 58.200 0.148 0.000 0.951 75 S CB -0.216 63.076 63.200 0.153 0.000 0.759 75 S HN 0.790 nan 8.310 nan 0.000 0.523 76 D N 1.184 121.711 120.400 0.210 0.000 2.339 76 D HA 0.123 4.763 4.640 -0.000 0.000 0.217 76 D C 1.369 177.855 176.300 0.310 0.000 1.050 76 D CA 0.379 54.543 54.000 0.274 0.000 0.856 76 D CB -0.176 40.850 40.800 0.377 0.000 0.922 76 D HN 0.377 nan 8.370 nan 0.000 0.518 77 T N 1.434 116.120 114.554 0.221 0.000 2.653 77 T HA -0.153 4.197 4.350 -0.000 0.000 0.268 77 T C -0.798 174.120 174.700 0.363 0.000 1.035 77 T CA 1.215 63.481 62.100 0.277 0.000 1.154 77 T CB -0.999 68.016 68.868 0.246 0.000 0.862 77 T HN 0.238 nan 8.240 nan 0.000 0.441 78 P HA -0.049 nan 4.420 nan 0.000 0.216 78 P C 1.591 179.014 177.300 0.205 0.000 1.150 78 P CA 1.194 64.516 63.100 0.369 0.000 0.837 78 P CB -0.255 31.658 31.700 0.355 0.000 0.786 79 T N -1.910 112.692 114.554 0.078 0.000 2.777 79 T HA -0.165 4.185 4.350 -0.000 0.000 0.266 79 T C 1.616 176.166 174.700 -0.250 0.000 1.040 79 T CA 1.170 63.160 62.100 -0.185 0.000 1.141 79 T CB -0.999 67.734 68.868 -0.225 0.000 0.868 79 T HN 0.300 nan 8.240 nan 0.000 0.444 80 H N 0.817 119.779 119.070 -0.180 0.000 2.290 80 H HA -0.041 4.515 4.556 -0.000 0.000 0.298 80 H C 2.754 177.744 175.328 -0.564 0.000 1.087 80 H CA 1.746 57.574 56.048 -0.367 0.000 1.291 80 H CB -0.075 29.569 29.762 -0.196 0.000 1.369 80 H HN 0.204 nan 8.280 nan 0.000 0.492 81 R N 0.830 121.230 120.500 -0.166 0.000 2.094 81 R HA -0.148 4.192 4.340 -0.000 0.000 0.239 81 R C 2.465 178.682 176.300 -0.137 0.000 1.137 81 R CA 1.344 57.415 56.100 -0.049 0.000 0.943 81 R CB -0.368 30.199 30.300 0.445 0.000 0.850 81 R HN 0.199 nan 8.270 nan 0.000 0.433 82 L N 1.277 122.285 121.223 -0.359 0.000 2.012 82 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 82 L C 2.079 178.540 176.870 -0.681 0.000 1.073 82 L CA 1.831 56.203 54.840 -0.780 0.000 0.748 82 L CB -0.995 40.315 42.059 -1.248 0.000 0.891 82 L HN 0.401 nan 8.230 nan 0.000 0.431 83 L N -1.400 119.388 121.223 -0.726 0.000 2.042 83 L HA -0.295 4.045 4.340 -0.000 0.000 0.210 83 L C 2.639 179.097 176.870 -0.687 0.000 1.076 83 L CA 1.340 55.658 54.840 -0.869 0.000 0.749 83 L CB -0.796 40.748 42.059 -0.858 0.000 0.893 83 L HN 0.218 nan 8.230 nan 0.000 0.432 84 Y N 0.310 120.357 120.300 -0.422 0.000 2.224 84 Y HA -0.252 4.298 4.550 -0.000 0.000 0.289 84 Y C 2.777 178.536 175.900 -0.235 0.000 1.146 84 Y CA 1.101 59.027 58.100 -0.290 0.000 1.182 84 Y CB -0.556 37.741 38.460 -0.272 0.000 0.983 84 Y HN 0.256 nan 8.280 nan 0.000 0.524 85 Q N -0.996 118.742 119.800 -0.105 0.000 2.083 85 Q HA -0.101 4.239 4.340 -0.000 0.000 0.198 85 Q C 2.526 178.403 176.000 -0.204 0.000 0.969 85 Q CA 1.240 56.983 55.803 -0.100 0.000 0.838 85 Q CB -0.278 28.424 28.738 -0.061 0.000 0.900 85 Q HN 0.478 nan 8.270 nan 0.000 0.436 86 A N 0.388 122.946 122.820 -0.436 0.000 1.930 86 A HA -0.030 4.290 4.320 -0.000 0.000 0.215 86 A C 0.307 177.618 177.584 -0.456 0.000 1.176 86 A CA 0.698 52.387 52.037 -0.579 0.000 0.632 86 A CB 0.115 18.508 19.000 -1.013 0.000 0.819 86 A HN 0.206 nan 8.150 nan 0.000 0.445 87 F N -0.513 119.258 119.950 -0.297 0.000 2.311 87 F HA 0.408 4.935 4.527 -0.000 0.000 0.371 87 F C -2.016 173.686 175.800 -0.164 0.000 1.083 87 F CA -3.084 54.745 58.000 -0.286 0.000 1.113 87 F CB 0.965 39.652 39.000 -0.522 0.000 1.349 87 F HN 0.012 nan 8.300 nan 0.000 0.470 88 P HA -0.188 nan 4.420 nan 0.000 0.216 88 P C 1.796 179.138 177.300 0.071 0.000 1.150 88 P CA 1.802 64.939 63.100 0.062 0.000 0.837 88 P CB 0.195 31.925 31.700 0.050 0.000 0.786 89 S N 0.054 115.795 115.700 0.069 0.000 2.399 89 S HA -0.119 4.351 4.470 -0.000 0.000 0.231 89 S C 1.138 175.793 174.600 0.092 0.000 1.022 89 S CA 0.258 58.500 58.200 0.070 0.000 0.983 89 S CB -1.628 61.610 63.200 0.064 0.000 0.803 89 S HN 0.283 nan 8.310 nan 0.000 0.480 90 I N -0.610 120.012 120.570 0.086 0.000 2.634 90 I HA 0.622 4.792 4.170 -0.000 0.000 0.284 90 I C 1.016 177.272 176.117 0.231 0.000 1.124 90 I CA -0.006 61.378 61.300 0.140 0.000 1.417 90 I CB 0.918 38.919 38.000 0.001 0.000 1.396 90 I HN 0.124 nan 8.210 nan 0.000 0.571 91 G N 3.984 112.935 108.800 0.251 0.000 3.104 91 G HA2 0.531 4.491 3.960 -0.000 0.000 0.237 91 G HA3 0.531 4.491 3.960 -0.000 0.000 0.237 91 G C 0.277 175.364 174.900 0.312 0.000 1.035 91 G CA 0.232 45.467 45.100 0.224 0.000 0.844 91 G HN 1.037 nan 8.290 nan 0.000 0.531 92 G N -0.066 108.954 108.800 0.367 0.000 2.746 92 G HA2 0.580 4.540 3.960 -0.000 0.000 0.297 92 G HA3 0.580 4.540 3.960 -0.000 0.000 0.297 92 G C -1.650 173.446 174.900 0.327 0.000 1.426 92 G CA -0.593 44.722 45.100 0.359 0.000 0.989 92 G HN 0.120 nan 8.290 nan 0.000 0.520 93 I N 0.876 121.629 120.570 0.305 0.000 2.582 93 I HA 0.520 4.690 4.170 -0.000 0.000 0.292 93 I C -0.717 175.548 176.117 0.248 0.000 1.066 93 I CA -1.189 60.231 61.300 0.199 0.000 1.053 93 I CB 2.600 40.513 38.000 -0.144 0.000 1.241 93 I HN 0.168 nan 8.210 nan 0.000 0.421 94 V N 4.331 124.368 119.914 0.205 0.000 2.588 94 V HA 0.392 4.512 4.120 -0.000 0.000 0.304 94 V C -1.137 175.009 176.094 0.087 0.000 1.042 94 V CA -0.614 61.791 62.300 0.176 0.000 0.877 94 V CB 1.945 33.840 31.823 0.121 0.000 0.996 94 V HN 0.675 nan 8.190 nan 0.000 0.425 95 H N 2.923 121.954 119.070 -0.065 0.000 2.547 95 H HA 0.817 5.373 4.556 -0.000 0.000 0.342 95 H C -0.290 174.962 175.328 -0.127 0.000 1.048 95 H CA 0.155 55.972 56.048 -0.386 0.000 1.204 95 H CB 1.871 31.270 29.762 -0.604 0.000 1.493 95 H HN 0.847 nan 8.280 nan 0.000 0.511 96 T N 0.944 115.098 114.554 -0.667 0.000 2.787 96 T HA 0.318 4.668 4.350 -0.000 0.000 0.297 96 T C -0.487 174.086 174.700 -0.211 0.000 1.221 96 T CA -0.894 60.997 62.100 -0.348 0.000 1.006 96 T CB 1.299 70.114 68.868 -0.088 0.000 1.328 96 T HN 0.812 nan 8.240 nan 0.000 0.509 97 H N 0.956 119.902 119.070 -0.207 0.000 2.528 97 H HA 0.349 4.905 4.556 -0.000 0.000 0.256 97 H C 0.410 175.735 175.328 -0.006 0.000 1.204 97 H CA -0.697 55.277 56.048 -0.123 0.000 0.955 97 H CB 0.267 29.921 29.762 -0.181 0.000 1.817 97 H HN 0.769 nan 8.280 nan 0.000 0.579 98 S N 0.481 116.237 115.700 0.094 0.000 2.596 98 S HA -0.038 4.432 4.470 -0.000 0.000 0.298 98 S C 1.368 176.010 174.600 0.070 0.000 1.255 98 S CA -0.449 57.808 58.200 0.094 0.000 1.083 98 S CB 1.362 64.606 63.200 0.074 0.000 0.837 98 S HN 0.500 nan 8.310 nan 0.000 0.499 99 R N 2.404 122.925 120.500 0.036 0.000 2.261 99 R HA -0.287 4.053 4.340 -0.000 0.000 0.241 99 R C 1.855 178.048 176.300 -0.179 0.000 1.113 99 R CA 2.919 58.949 56.100 -0.117 0.000 0.908 99 R CB -0.898 29.236 30.300 -0.276 0.000 0.938 99 R HN 0.898 nan 8.270 nan 0.000 0.427 100 H N -1.331 117.846 119.070 0.178 0.000 2.428 100 H HA 0.117 4.673 4.556 -0.000 0.000 0.296 100 H C 1.876 177.363 175.328 0.264 0.000 1.062 100 H CA 1.034 57.219 56.048 0.229 0.000 1.350 100 H CB -0.080 29.882 29.762 0.333 0.000 1.403 100 H HN 0.394 nan 8.280 nan 0.000 0.533 101 A N 0.199 123.163 122.820 0.240 0.000 1.930 101 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 101 A C 2.246 179.911 177.584 0.136 0.000 1.175 101 A CA 1.857 53.981 52.037 0.146 0.000 0.627 101 A CB -0.780 18.233 19.000 0.022 0.000 0.815 101 A HN 0.387 nan 8.150 nan 0.000 0.443 102 T N 0.205 114.801 114.554 0.071 0.000 2.867 102 T HA -0.012 4.338 4.350 -0.000 0.000 0.268 102 T C 1.738 176.450 174.700 0.020 0.000 1.057 102 T CA 1.178 63.285 62.100 0.011 0.000 1.136 102 T CB -0.344 68.502 68.868 -0.038 0.000 0.874 102 T HN 0.413 nan 8.240 nan 0.000 0.466 103 I N -0.526 120.064 120.570 0.033 0.000 2.226 103 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 103 I C 2.152 178.223 176.117 -0.077 0.000 1.100 103 I CA 1.452 62.723 61.300 -0.049 0.000 1.374 103 I CB -0.234 37.716 38.000 -0.083 0.000 1.057 103 I HN 0.340 nan 8.210 nan 0.000 0.413 104 W N 0.564 121.819 121.300 -0.075 0.000 2.363 104 W HA -0.140 4.520 4.660 -0.000 0.000 0.296 104 W C 2.749 179.193 176.519 -0.125 0.000 1.212 104 W CA 1.402 58.688 57.345 -0.098 0.000 1.260 104 W CB -0.602 28.802 29.460 -0.094 0.000 1.131 104 W HN 0.074 nan 8.180 nan 0.000 0.530 105 A N -0.030 122.859 122.820 0.115 0.000 1.877 105 A HA -0.272 4.048 4.320 -0.000 0.000 0.216 105 A C 1.874 179.396 177.584 -0.104 0.000 1.186 105 A CA 1.856 53.895 52.037 0.004 0.000 0.620 105 A CB -0.876 18.138 19.000 0.024 0.000 0.822 105 A HN 0.420 nan 8.150 nan 0.000 0.443 106 Q N -0.870 118.886 119.800 -0.073 0.000 2.124 106 Q HA -0.054 4.286 4.340 -0.000 0.000 0.202 106 Q C 2.180 178.094 176.000 -0.143 0.000 0.977 106 Q CA 1.210 56.961 55.803 -0.086 0.000 0.850 106 Q CB -0.324 28.379 28.738 -0.057 0.000 0.901 106 Q HN 0.680 nan 8.270 nan 0.000 0.429 107 A N 0.292 123.016 122.820 -0.159 0.000 2.206 107 A HA 0.183 4.503 4.320 -0.000 0.000 0.211 107 A C 1.459 178.923 177.584 -0.200 0.000 1.158 107 A CA 0.733 52.666 52.037 -0.173 0.000 0.761 107 A CB -0.555 18.305 19.000 -0.233 0.000 0.801 107 A HN 0.450 nan 8.150 nan 0.000 0.473 108 G N -0.751 107.837 108.800 -0.354 0.000 2.305 108 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.287 108 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.287 108 G C -0.114 174.710 174.900 -0.127 0.000 1.036 108 G CA 0.656 45.429 45.100 -0.545 0.000 0.887 108 G HN 0.684 nan 8.290 nan 0.000 0.505 109 Q N -0.603 119.200 119.800 0.004 0.000 2.387 109 Q HA 0.631 4.971 4.340 -0.000 0.000 0.273 109 Q C -0.250 175.885 176.000 0.224 0.000 1.089 109 Q CA -0.703 55.184 55.803 0.139 0.000 0.824 109 Q CB 1.923 30.766 28.738 0.175 0.000 1.367 109 Q HN 0.227 nan 8.270 nan 0.000 0.443 110 S N 1.207 116.983 115.700 0.127 0.000 2.586 110 S HA 0.412 4.882 4.470 -0.000 0.000 0.274 110 S C -0.004 174.500 174.600 -0.160 0.000 1.281 110 S CA -0.558 57.630 58.200 -0.020 0.000 1.035 110 S CB 0.402 63.568 63.200 -0.056 0.000 0.962 110 S HN 0.367 nan 8.310 nan 0.000 0.512 111 I N 5.149 125.435 120.570 -0.473 0.000 2.322 111 I HA 0.233 4.403 4.170 -0.000 0.000 0.292 111 I C -1.939 173.959 176.117 -0.365 0.000 1.060 111 I CA -2.010 58.781 61.300 -0.847 0.000 1.309 111 I CB 0.637 38.029 38.000 -1.013 0.000 1.415 111 I HN 0.316 nan 8.210 nan 0.000 0.492 112 P HA 0.153 nan 4.420 nan 0.000 0.277 112 P C -0.687 176.477 177.300 -0.227 0.000 1.240 112 P CA -0.493 62.504 63.100 -0.170 0.000 0.798 112 P CB 1.224 32.862 31.700 -0.103 0.000 0.979 113 A N 2.226 124.801 122.820 -0.409 0.000 2.395 113 A HA 0.389 4.709 4.320 -0.000 0.000 0.286 113 A C 1.107 178.489 177.584 -0.337 0.000 1.193 113 A CA 0.082 51.656 52.037 -0.772 0.000 0.852 113 A CB -0.775 17.753 19.000 -0.786 0.000 1.118 113 A HN 0.614 nan 8.150 nan 0.000 0.524 114 T N -0.365 114.061 114.554 -0.213 0.000 3.091 114 T HA 0.521 4.871 4.350 -0.000 0.000 0.277 114 T C 0.544 175.212 174.700 -0.053 0.000 0.996 114 T CA 0.330 62.374 62.100 -0.094 0.000 0.897 114 T CB 0.238 69.082 68.868 -0.039 0.000 1.109 114 T HN 1.262 nan 8.240 nan 0.000 0.534 115 G N 0.547 109.315 108.800 -0.054 0.000 2.704 115 G HA2 0.449 4.409 3.960 -0.000 0.000 0.293 115 G HA3 0.449 4.409 3.960 -0.000 0.000 0.293 115 G C 0.575 175.452 174.900 -0.039 0.000 1.421 115 G CA -0.049 45.038 45.100 -0.022 0.000 0.870 115 G HN 0.075 nan 8.290 nan 0.000 0.492 116 T N -2.187 112.291 114.554 -0.126 0.000 2.962 116 T HA -0.102 4.248 4.350 -0.000 0.000 0.270 116 T C 2.165 176.801 174.700 -0.108 0.000 1.088 116 T CA 2.276 64.171 62.100 -0.341 0.000 1.127 116 T CB -0.422 68.008 68.868 -0.730 0.000 0.883 116 T HN 0.364 nan 8.240 nan 0.000 0.493 117 T N 1.050 115.622 114.554 0.030 0.000 2.684 117 T HA -0.153 4.197 4.350 -0.000 0.000 0.267 117 T C 1.629 176.503 174.700 0.290 0.000 1.036 117 T CA 1.844 64.029 62.100 0.142 0.000 1.148 117 T CB -0.602 68.326 68.868 0.100 0.000 0.863 117 T HN 0.788 nan 8.240 nan 0.000 0.436 118 H N 0.716 119.872 119.070 0.144 0.000 2.326 118 H HA 0.077 4.633 4.556 -0.000 0.000 0.301 118 H C 2.393 177.911 175.328 0.316 0.000 1.081 118 H CA 1.007 57.198 56.048 0.239 0.000 1.334 118 H CB -0.205 29.615 29.762 0.097 0.000 1.385 118 H HN 0.335 nan 8.280 nan 0.000 0.504 119 A N 0.574 123.621 122.820 0.379 0.000 2.024 119 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 119 A C 1.832 179.663 177.584 0.410 0.000 1.164 119 A CA 1.912 54.153 52.037 0.340 0.000 0.643 119 A CB -0.345 18.760 19.000 0.174 0.000 0.806 119 A HN 0.542 nan 8.150 nan 0.000 0.451 120 D N -2.260 118.345 120.400 0.341 0.000 2.312 120 D HA -0.044 4.596 4.640 -0.000 0.000 0.211 120 D C 0.887 177.170 176.300 -0.029 0.000 0.964 120 D CA 1.140 55.245 54.000 0.177 0.000 0.877 120 D CB -0.069 40.812 40.800 0.135 0.000 0.924 120 D HN 0.671 nan 8.370 nan 0.000 0.515 121 Y N -1.980 118.414 120.300 0.156 0.000 2.512 121 Y HA 0.270 4.820 4.550 -0.000 0.000 0.268 121 Y C -0.025 175.608 175.900 -0.446 0.000 1.102 121 Y CA -0.278 57.715 58.100 -0.179 0.000 1.261 121 Y CB 0.632 38.791 38.460 -0.502 0.000 1.250 121 Y HN -0.249 nan 8.280 nan 0.000 0.506 122 F N -0.934 119.245 119.950 0.382 0.000 2.536 122 F HA 0.290 4.817 4.527 -0.000 0.000 0.322 122 F C -0.689 175.170 175.800 0.098 0.000 1.144 122 F CA -1.559 56.539 58.000 0.162 0.000 0.924 122 F CB 0.811 39.823 39.000 0.021 0.000 1.181 122 F HN -0.210 nan 8.300 nan 0.000 0.438 123 Y N 3.494 123.534 120.300 -0.433 0.000 2.603 123 Y HA 0.511 5.061 4.550 -0.000 0.000 0.341 123 Y C 0.535 176.290 175.900 -0.242 0.000 1.272 123 Y CA 0.069 57.798 58.100 -0.618 0.000 1.891 123 Y CB -0.415 37.304 38.460 -1.235 0.000 1.910 123 Y HN 0.784 nan 8.280 nan 0.000 0.432 124 G N 1.252 110.007 108.800 -0.074 0.000 2.352 124 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.324 124 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.324 124 G C -0.682 174.180 174.900 -0.062 0.000 1.249 124 G CA -0.696 44.294 45.100 -0.184 0.000 1.053 124 G HN 0.300 nan 8.290 nan 0.000 0.492 125 T N 1.008 115.478 114.554 -0.139 0.000 2.867 125 T HA 0.379 4.729 4.350 -0.000 0.000 0.297 125 T C 1.002 175.624 174.700 -0.129 0.000 0.989 125 T CA 0.439 62.467 62.100 -0.120 0.000 1.159 125 T CB 0.149 68.929 68.868 -0.147 0.000 0.928 125 T HN 0.519 nan 8.240 nan 0.000 0.538 126 I N 7.730 128.201 120.570 -0.166 0.000 2.363 126 I HA 0.172 4.342 4.170 -0.000 0.000 0.292 126 I C -1.539 174.440 176.117 -0.230 0.000 1.075 126 I CA -2.091 59.036 61.300 -0.288 0.000 1.333 126 I CB 0.606 38.274 38.000 -0.553 0.000 1.415 126 I HN 0.366 nan 8.210 nan 0.000 0.502 127 P HA 0.000 nan 4.420 nan 0.000 0.271 127 P C -0.821 176.451 177.300 -0.045 0.000 1.218 127 P CA -0.375 62.644 63.100 -0.135 0.000 0.780 127 P CB 1.453 33.025 31.700 -0.213 0.000 0.901 128 C N 3.701 122.997 119.300 -0.008 0.000 2.379 128 C HA 0.537 4.997 4.460 -0.000 0.000 0.323 128 C C 0.973 176.015 174.990 0.087 0.000 1.262 128 C CA 0.028 59.072 59.018 0.043 0.000 1.581 128 C CB 0.239 27.999 27.740 0.033 0.000 2.221 128 C HN 0.803 nan 8.230 nan 0.000 0.497 129 T N 3.595 118.226 114.554 0.129 0.000 2.766 129 T HA 0.363 4.713 4.350 -0.000 0.000 0.295 129 T C 0.444 175.253 174.700 0.181 0.000 1.024 129 T CA -0.347 61.836 62.100 0.139 0.000 1.018 129 T CB 0.371 69.317 68.868 0.131 0.000 1.002 129 T HN 0.963 nan 8.240 nan 0.000 0.532 130 R N 0.640 121.213 120.500 0.122 0.000 2.652 130 R HA 0.434 4.774 4.340 -0.000 0.000 0.271 130 R C 0.016 176.324 176.300 0.014 0.000 1.129 130 R CA -1.024 55.127 56.100 0.085 0.000 1.200 130 R CB 0.334 30.654 30.300 0.033 0.000 1.146 130 R HN 0.549 nan 8.270 nan 0.000 0.581 131 K N 0.483 120.773 120.400 -0.184 0.000 2.258 131 K HA 0.095 4.415 4.320 -0.000 0.000 0.264 131 K C 0.064 176.620 176.600 -0.072 0.000 1.007 131 K CA 0.022 56.146 56.287 -0.271 0.000 0.941 131 K CB 0.575 32.853 32.500 -0.370 0.000 0.966 131 K HN 0.394 nan 8.250 nan 0.000 0.480 132 M N 1.296 120.888 119.600 -0.014 0.000 2.288 132 M HA 0.082 4.562 4.480 -0.000 0.000 0.334 132 M C 0.644 176.952 176.300 0.012 0.000 1.150 132 M CA -0.420 54.900 55.300 0.032 0.000 1.118 132 M CB 1.270 33.933 32.600 0.105 0.000 1.501 132 M HN 0.697 nan 8.290 nan 0.000 0.462 133 T N -2.676 111.890 114.554 0.020 0.000 2.849 133 T HA 0.143 4.493 4.350 -0.000 0.000 0.284 133 T C 0.602 175.312 174.700 0.016 0.000 1.004 133 T CA -0.859 61.247 62.100 0.010 0.000 1.021 133 T CB 0.765 69.640 68.868 0.013 0.000 1.013 133 T HN 0.570 nan 8.240 nan 0.000 0.527 134 D N 0.979 121.381 120.400 0.004 0.000 2.144 134 D HA -0.083 4.557 4.640 -0.000 0.000 0.199 134 D C 2.356 178.663 176.300 0.011 0.000 0.984 134 D CA 1.641 55.641 54.000 -0.001 0.000 0.834 134 D CB -0.734 40.061 40.800 -0.007 0.000 0.955 134 D HN 0.752 nan 8.370 nan 0.000 0.465 135 A N 1.157 123.988 122.820 0.019 0.000 1.883 135 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 135 A C 2.119 179.733 177.584 0.050 0.000 1.186 135 A CA 1.691 53.745 52.037 0.028 0.000 0.624 135 A CB -0.585 18.431 19.000 0.027 0.000 0.822 135 A HN 0.216 nan 8.150 nan 0.000 0.444 136 E N -0.387 119.850 120.200 0.062 0.000 2.051 136 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 136 E C 1.919 178.609 176.600 0.149 0.000 0.991 136 E CA 1.315 57.776 56.400 0.101 0.000 0.799 136 E CB -0.293 29.462 29.700 0.091 0.000 0.748 136 E HN 0.702 nan 8.360 nan 0.000 0.449 137 I N 1.564 122.200 120.570 0.109 0.000 2.226 137 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 137 I C 1.696 177.805 176.117 -0.012 0.000 1.100 137 I CA 0.794 62.127 61.300 0.055 0.000 1.374 137 I CB -0.230 37.738 38.000 -0.054 0.000 1.057 137 I HN 0.081 nan 8.210 nan 0.000 0.413 138 N N 0.837 119.540 118.700 0.005 0.000 2.467 138 N HA 0.024 4.764 4.740 -0.000 0.000 0.184 138 N C 1.044 176.576 175.510 0.038 0.000 1.106 138 N CA 0.585 53.634 53.050 -0.001 0.000 0.892 138 N CB 0.153 38.636 38.487 -0.007 0.000 0.969 138 N HN 0.368 nan 8.380 nan 0.000 0.454 139 G N 0.628 109.473 108.800 0.075 0.000 3.137 139 G HA2 0.050 4.010 3.960 -0.000 0.000 0.163 139 G HA3 0.050 4.010 3.960 -0.000 0.000 0.163 139 G C 0.052 175.027 174.900 0.125 0.000 1.602 139 G CA -0.200 44.951 45.100 0.085 0.000 1.067 139 G HN -0.009 nan 8.290 nan 0.000 0.568 140 E N 0.862 121.148 120.200 0.143 0.000 1.852 140 E HA 0.119 4.469 4.350 -0.000 0.000 0.276 140 E C 0.522 177.280 176.600 0.264 0.000 1.163 140 E CA -0.570 55.935 56.400 0.176 0.000 1.117 140 E CB 0.263 30.043 29.700 0.134 0.000 1.124 140 E HN 0.450 nan 8.360 nan 0.000 0.458 141 Y N 3.258 123.623 120.300 0.109 0.000 1.977 141 Y HA -0.375 4.175 4.550 -0.000 0.000 0.264 141 Y C 1.572 177.545 175.900 0.121 0.000 1.167 141 Y CA 2.524 60.685 58.100 0.102 0.000 1.102 141 Y CB -0.001 38.509 38.460 0.083 0.000 0.948 141 Y HN 0.303 nan 8.280 nan 0.000 0.489 142 E N -0.426 119.736 120.200 -0.063 0.000 2.085 142 E HA -0.253 4.097 4.350 -0.000 0.000 0.194 142 E C 2.144 178.720 176.600 -0.039 0.000 0.994 142 E CA 1.600 57.909 56.400 -0.152 0.000 0.801 142 E CB -0.911 28.810 29.700 0.035 0.000 0.743 142 E HN 0.742 nan 8.360 nan 0.000 0.453 143 W N 1.311 122.564 121.300 -0.079 0.000 2.381 143 W HA -0.184 4.476 4.660 -0.000 0.000 0.301 143 W C 1.638 178.093 176.519 -0.106 0.000 1.205 143 W CA 1.533 58.830 57.345 -0.080 0.000 1.285 143 W CB 0.009 29.451 29.460 -0.030 0.000 1.133 143 W HN 0.090 nan 8.180 nan 0.000 0.521 144 E N -0.009 120.247 120.200 0.093 0.000 2.150 144 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 144 E C 2.157 178.679 176.600 -0.130 0.000 0.985 144 E CA 2.179 58.584 56.400 0.007 0.000 0.814 144 E CB -0.542 29.234 29.700 0.126 0.000 0.752 144 E HN 0.025 nan 8.360 nan 0.000 0.466 145 T N -0.803 113.633 114.554 -0.196 0.000 2.720 145 T HA -0.136 4.214 4.350 -0.000 0.000 0.268 145 T C 1.749 176.228 174.700 -0.368 0.000 1.037 145 T CA 1.293 63.233 62.100 -0.266 0.000 1.144 145 T CB -0.648 67.998 68.868 -0.371 0.000 0.864 145 T HN 0.396 nan 8.240 nan 0.000 0.444 146 G N 2.023 110.542 108.800 -0.467 0.000 2.418 146 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.217 146 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.217 146 G C 1.676 176.259 174.900 -0.529 0.000 1.158 146 G CA 0.585 45.327 45.100 -0.597 0.000 0.771 146 G HN 0.392 nan 8.290 nan 0.000 0.545 147 N N 0.454 118.870 118.700 -0.473 0.000 2.104 147 N HA -0.117 4.623 4.740 -0.000 0.000 0.190 147 N C 2.385 177.773 175.510 -0.204 0.000 1.024 147 N CA 1.347 54.193 53.050 -0.340 0.000 0.853 147 N CB -0.485 37.863 38.487 -0.233 0.000 1.008 147 N HN 0.186 nan 8.380 nan 0.000 0.424 148 V N 1.905 121.727 119.914 -0.153 0.000 2.407 148 V HA -0.184 3.936 4.120 -0.000 0.000 0.248 148 V C 2.316 178.389 176.094 -0.035 0.000 1.055 148 V CA 1.150 63.411 62.300 -0.065 0.000 1.049 148 V CB -0.384 31.419 31.823 -0.033 0.000 0.662 148 V HN 0.234 nan 8.190 nan 0.000 0.455 149 I N -0.396 120.112 120.570 -0.103 0.000 2.179 149 I HA -0.204 3.966 4.170 -0.000 0.000 0.242 149 I C 2.383 178.537 176.117 0.062 0.000 1.088 149 I CA 1.320 62.611 61.300 -0.015 0.000 1.357 149 I CB -0.395 37.497 38.000 -0.181 0.000 1.051 149 I HN 0.147 nan 8.210 nan 0.000 0.409 150 V N 0.833 120.662 119.914 -0.142 0.000 2.343 150 V HA -0.313 3.807 4.120 -0.000 0.000 0.247 150 V C 2.492 178.631 176.094 0.074 0.000 1.051 150 V CA 2.229 64.463 62.300 -0.109 0.000 1.036 150 V CB -0.761 30.833 31.823 -0.383 0.000 0.654 150 V HN 0.528 nan 8.190 nan 0.000 0.451 151 E N 0.176 120.387 120.200 0.019 0.000 2.085 151 E HA -0.249 4.101 4.350 -0.000 0.000 0.194 151 E C 2.161 178.831 176.600 0.116 0.000 0.994 151 E CA 1.994 58.424 56.400 0.050 0.000 0.801 151 E CB -0.190 29.518 29.700 0.015 0.000 0.743 151 E HN 0.636 nan 8.360 nan 0.000 0.453 152 T N 0.401 115.056 114.554 0.168 0.000 2.684 152 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 152 T C 1.423 176.242 174.700 0.199 0.000 1.036 152 T CA 1.558 63.766 62.100 0.181 0.000 1.148 152 T CB -0.430 68.576 68.868 0.230 0.000 0.863 152 T HN 0.168 nan 8.240 nan 0.000 0.436 153 F N 1.499 121.500 119.950 0.085 0.000 2.186 153 F HA 0.014 4.541 4.527 -0.000 0.000 0.299 153 F C 2.455 178.290 175.800 0.058 0.000 1.090 153 F CA 0.663 58.713 58.000 0.083 0.000 1.307 153 F CB -0.573 38.512 39.000 0.141 0.000 1.019 153 F HN 0.253 nan 8.300 nan 0.000 0.489 154 E N 0.209 120.556 120.200 0.245 0.000 2.015 154 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 154 E C 2.157 178.800 176.600 0.072 0.000 0.991 154 E CA 1.123 57.604 56.400 0.136 0.000 0.802 154 E CB -0.148 29.612 29.700 0.101 0.000 0.759 154 E HN 0.285 nan 8.360 nan 0.000 0.447 155 K N 0.584 121.018 120.400 0.058 0.000 2.211 155 K HA -0.172 4.148 4.320 -0.000 0.000 0.204 155 K C 1.806 178.409 176.600 0.005 0.000 1.047 155 K CA 1.056 57.360 56.287 0.027 0.000 0.935 155 K CB -0.081 32.434 32.500 0.024 0.000 0.728 155 K HN 0.252 nan 8.250 nan 0.000 0.452 156 Q N -0.429 119.366 119.800 -0.008 0.000 2.319 156 Q HA 0.099 4.439 4.340 -0.000 0.000 0.202 156 Q C 0.349 176.312 176.000 -0.062 0.000 0.896 156 Q CA 0.116 55.888 55.803 -0.052 0.000 0.942 156 Q CB 0.855 29.533 28.738 -0.101 0.000 1.083 156 Q HN 0.440 nan 8.270 nan 0.000 0.510 157 G N 2.717 111.503 108.800 -0.023 0.000 2.323 157 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.292 157 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.292 157 G C -0.082 174.793 174.900 -0.042 0.000 1.040 157 G CA 0.471 45.562 45.100 -0.015 0.000 0.942 157 G HN 0.504 nan 8.290 nan 0.000 0.506 158 I N -1.039 119.493 120.570 -0.063 0.000 2.404 158 I HA 0.589 4.759 4.170 -0.000 0.000 0.293 158 I C -0.671 175.481 176.117 0.057 0.000 0.992 158 I CA -1.135 60.097 61.300 -0.113 0.000 1.149 158 I CB 1.554 39.328 38.000 -0.377 0.000 1.315 158 I HN 0.000 nan 8.210 nan 0.000 0.446 159 D N 5.914 126.354 120.400 0.066 0.000 2.325 159 D HA 0.281 4.921 4.640 -0.000 0.000 0.251 159 D C 1.017 177.414 176.300 0.162 0.000 1.196 159 D CA 0.096 54.161 54.000 0.109 0.000 0.866 159 D CB 1.929 42.777 40.800 0.080 0.000 1.101 159 D HN 0.719 nan 8.370 nan 0.000 0.476 160 A N 3.956 126.809 122.820 0.055 0.000 2.084 160 A HA -0.114 4.206 4.320 -0.000 0.000 0.221 160 A C 1.975 179.643 177.584 0.140 0.000 1.161 160 A CA 1.838 53.809 52.037 -0.111 0.000 0.653 160 A CB -0.371 17.760 19.000 -1.448 0.000 0.802 160 A HN 0.638 nan 8.150 nan 0.000 0.457 161 A N -1.291 121.581 122.820 0.087 0.000 2.167 161 A HA 0.004 4.324 4.320 -0.000 0.000 0.214 161 A C 1.881 179.573 177.584 0.181 0.000 1.151 161 A CA 1.140 53.264 52.037 0.145 0.000 0.735 161 A CB -0.183 18.880 19.000 0.105 0.000 0.802 161 A HN 0.664 nan 8.150 nan 0.000 0.467 162 Q N -2.389 117.498 119.800 0.145 0.000 2.246 162 Q HA 0.314 4.654 4.340 -0.000 0.000 0.222 162 Q C -0.221 175.770 176.000 -0.015 0.000 0.851 162 Q CA 0.083 55.909 55.803 0.038 0.000 0.945 162 Q CB 0.626 29.351 28.738 -0.021 0.000 1.122 162 Q HN 0.467 nan 8.270 nan 0.000 0.508 163 M N 2.037 121.732 119.600 0.159 0.000 2.126 163 M HA 0.248 4.728 4.480 -0.000 0.000 0.217 163 M C -2.498 173.946 176.300 0.240 0.000 0.873 163 M CA -2.331 53.103 55.300 0.224 0.000 0.707 163 M CB 1.420 34.121 32.600 0.169 0.000 1.515 163 M HN -0.268 nan 8.290 nan 0.000 0.369 164 P HA 0.250 nan 4.420 nan 0.000 0.269 164 P C 0.046 176.823 177.300 -0.873 0.000 1.601 164 P CA 0.473 63.221 63.100 -0.586 0.000 0.831 164 P CB -0.246 31.294 31.700 -0.265 0.000 1.688 165 G N -1.640 106.771 108.800 -0.648 0.000 2.673 165 G HA2 0.506 4.466 3.960 -0.000 0.000 0.292 165 G HA3 0.506 4.466 3.960 -0.000 0.000 0.292 165 G C -2.211 172.540 174.900 -0.248 0.000 1.450 165 G CA -0.431 44.356 45.100 -0.523 0.000 0.837 165 G HN 0.076 nan 8.290 nan 0.000 0.505 166 V N 0.221 120.064 119.914 -0.118 0.000 3.167 166 V HA 0.677 4.797 4.120 -0.000 0.000 0.293 166 V C -1.561 174.586 176.094 0.089 0.000 1.379 166 V CA -0.846 61.526 62.300 0.119 0.000 1.019 166 V CB 2.071 34.150 31.823 0.427 0.000 1.115 166 V HN 0.793 nan 8.190 nan 0.000 0.442 167 L N 5.122 126.390 121.223 0.074 0.000 2.313 167 L HA 0.638 4.978 4.340 -0.000 0.000 0.283 167 L C -0.632 176.310 176.870 0.120 0.000 1.013 167 L CA -0.973 53.911 54.840 0.074 0.000 0.816 167 L CB 1.885 43.956 42.059 0.021 0.000 1.236 167 L HN 0.406 nan 8.230 nan 0.000 0.419 168 V N 2.990 122.994 119.914 0.149 0.000 2.368 168 V HA 0.120 4.240 4.120 -0.000 0.000 0.266 168 V C 0.508 176.724 176.094 0.204 0.000 1.045 168 V CA -0.553 61.846 62.300 0.166 0.000 0.899 168 V CB 0.597 32.512 31.823 0.153 0.000 1.006 168 V HN 0.607 nan 8.190 nan 0.000 0.470 169 H N 4.339 123.476 119.070 0.112 0.000 3.212 169 H HA -0.113 4.443 4.556 -0.000 0.000 0.292 169 H C 1.343 176.741 175.328 0.116 0.000 0.922 169 H CA 1.587 57.695 56.048 0.099 0.000 1.389 169 H CB 0.438 30.247 29.762 0.078 0.000 1.321 169 H HN 0.990 nan 8.280 nan 0.000 0.563 170 S N 1.564 117.370 115.700 0.177 0.000 3.146 170 S HA -0.303 4.167 4.470 -0.000 0.000 0.285 170 S C 0.965 175.656 174.600 0.152 0.000 1.293 170 S CA 1.681 59.988 58.200 0.179 0.000 1.137 170 S CB -1.454 61.908 63.200 0.270 0.000 1.357 170 S HN 0.965 nan 8.310 nan 0.000 0.678 171 H N -0.543 118.551 119.070 0.039 0.000 2.772 171 H HA 0.540 5.096 4.556 -0.000 0.000 0.222 171 H C 0.926 176.134 175.328 -0.200 0.000 1.135 171 H CA 0.490 56.524 56.048 -0.023 0.000 1.513 171 H CB 0.922 30.745 29.762 0.101 0.000 1.377 171 H HN 0.460 nan 8.280 nan 0.000 0.524 172 G N -0.069 108.741 108.800 0.017 0.000 2.342 172 G HA2 0.220 4.180 3.960 -0.000 0.000 0.297 172 G HA3 0.220 4.180 3.960 -0.000 0.000 0.297 172 G C -3.065 171.812 174.900 -0.039 0.000 1.313 172 G CA -0.823 44.193 45.100 -0.139 0.000 0.830 172 G HN 0.250 nan 8.290 nan 0.000 0.506 173 P HA 0.649 nan 4.420 nan 0.000 0.281 173 P C -1.499 175.790 177.300 -0.020 0.000 1.249 173 P CA -0.306 62.792 63.100 -0.004 0.000 0.810 173 P CB 1.395 33.059 31.700 -0.059 0.000 1.008 174 F N 0.600 120.570 119.950 0.034 0.000 2.557 174 F HA 0.599 5.126 4.527 0.000 0.000 0.316 174 F C 0.167 175.918 175.800 -0.082 0.000 1.141 174 F CA -0.286 57.761 58.000 0.078 0.000 0.922 174 F CB 2.128 41.194 39.000 0.109 0.000 1.194 174 F HN 0.378 nan 8.300 nan 0.000 0.443 175 A N 2.931 125.802 122.820 0.086 0.000 2.435 175 A HA 0.956 5.276 4.320 -0.000 0.000 0.296 175 A C -1.946 175.694 177.584 0.094 0.000 1.147 175 A CA -0.666 51.277 52.037 -0.156 0.000 0.775 175 A CB 1.367 20.331 19.000 -0.060 0.000 1.340 175 A HN 0.880 nan 8.150 nan 0.000 0.427 176 W N -1.312 120.050 121.300 0.103 0.000 2.988 176 W HA 0.806 5.466 4.660 -0.000 0.000 0.355 176 W C -0.128 176.437 176.519 0.077 0.000 1.233 176 W CA -0.484 56.900 57.345 0.064 0.000 1.176 176 W CB 0.547 30.012 29.460 0.010 0.000 1.477 176 W HN 1.441 nan 8.180 nan 0.000 0.582 177 G N -0.331 108.692 108.800 0.373 0.000 2.554 177 G HA2 0.253 4.213 3.960 -0.000 0.000 0.306 177 G HA3 0.253 4.213 3.960 -0.000 0.000 0.306 177 G C -0.368 174.660 174.900 0.214 0.000 1.320 177 G CA -0.844 44.402 45.100 0.244 0.000 0.800 177 G HN 0.488 nan 8.290 nan 0.000 0.481 178 K N -0.275 120.211 120.400 0.144 0.000 2.209 178 K HA -0.015 4.305 4.320 -0.000 0.000 0.204 178 K C 0.699 177.363 176.600 0.107 0.000 1.048 178 K CA 1.874 58.228 56.287 0.111 0.000 0.940 178 K CB -0.158 32.382 32.500 0.066 0.000 0.729 178 K HN 0.586 nan 8.250 nan 0.000 0.451 179 N N -3.227 115.534 118.700 0.102 0.000 3.277 179 N HA 0.285 5.025 4.740 -0.000 0.000 0.278 179 N C 0.120 175.693 175.510 0.105 0.000 1.544 179 N CA -0.175 52.933 53.050 0.097 0.000 0.869 179 N CB 0.449 38.967 38.487 0.051 0.000 1.584 179 N HN -0.189 nan 8.380 nan 0.000 0.564 180 A N -0.070 122.811 122.820 0.102 0.000 1.873 180 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 180 A C 1.869 179.482 177.584 0.048 0.000 1.193 180 A CA 2.258 54.360 52.037 0.108 0.000 0.629 180 A CB -1.300 17.763 19.000 0.106 0.000 0.826 180 A HN 0.866 nan 8.150 nan 0.000 0.447 181 E N -0.538 119.653 120.200 -0.015 0.000 2.058 181 E HA -0.289 4.061 4.350 -0.000 0.000 0.194 181 E C 1.740 178.200 176.600 -0.233 0.000 0.997 181 E CA 1.556 57.876 56.400 -0.134 0.000 0.801 181 E CB -0.245 29.353 29.700 -0.170 0.000 0.746 181 E HN 0.566 nan 8.360 nan 0.000 0.450 182 D N -0.271 120.048 120.400 -0.135 0.000 2.144 182 D HA -0.131 4.509 4.640 -0.000 0.000 0.199 182 D C 1.786 178.103 176.300 0.028 0.000 0.984 182 D CA 1.566 55.523 54.000 -0.073 0.000 0.834 182 D CB -0.165 40.637 40.800 0.003 0.000 0.955 182 D HN 0.300 nan 8.370 nan 0.000 0.465 183 A N -0.284 122.575 122.820 0.065 0.000 1.930 183 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 183 A C 2.504 180.136 177.584 0.081 0.000 1.175 183 A CA 1.357 53.458 52.037 0.107 0.000 0.627 183 A CB -0.722 18.378 19.000 0.167 0.000 0.815 183 A HN 0.206 nan 8.150 nan 0.000 0.443 184 V N -0.301 119.646 119.914 0.056 0.000 2.343 184 V HA -0.300 3.820 4.120 -0.000 0.000 0.247 184 V C 2.291 178.437 176.094 0.085 0.000 1.051 184 V CA 2.237 64.568 62.300 0.051 0.000 1.036 184 V CB -1.112 30.729 31.823 0.029 0.000 0.654 184 V HN 0.719 nan 8.190 nan 0.000 0.451 185 H N -0.147 118.894 119.070 -0.048 0.000 2.353 185 H HA -0.131 4.425 4.556 -0.000 0.000 0.300 185 H C 2.275 177.554 175.328 -0.081 0.000 1.090 185 H CA 1.328 57.334 56.048 -0.069 0.000 1.327 185 H CB 0.108 29.877 29.762 0.012 0.000 1.383 185 H HN 0.414 nan 8.280 nan 0.000 0.508 186 N N 0.669 119.434 118.700 0.109 0.000 2.244 186 N HA -0.087 4.653 4.740 -0.000 0.000 0.183 186 N C 2.005 177.564 175.510 0.083 0.000 1.016 186 N CA 0.958 54.030 53.050 0.036 0.000 0.866 186 N CB -0.242 38.241 38.487 -0.007 0.000 0.980 186 N HN 0.325 nan 8.380 nan 0.000 0.430 187 A N 1.275 124.122 122.820 0.046 0.000 1.930 187 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 187 A C 2.225 179.803 177.584 -0.010 0.000 1.175 187 A CA 1.115 53.165 52.037 0.022 0.000 0.627 187 A CB -0.540 18.468 19.000 0.015 0.000 0.815 187 A HN 0.378 nan 8.150 nan 0.000 0.443 188 I N -2.104 118.437 120.570 -0.050 0.000 2.439 188 I HA -0.059 4.111 4.170 -0.000 0.000 0.251 188 I C 1.835 177.888 176.117 -0.106 0.000 1.139 188 I CA 1.377 62.627 61.300 -0.084 0.000 1.438 188 I CB -0.385 37.517 38.000 -0.162 0.000 1.085 188 I HN -0.010 nan 8.210 nan 0.000 0.427 189 V N 0.791 120.606 119.914 -0.164 0.000 2.453 189 V HA -0.182 3.938 4.120 -0.000 0.000 0.247 189 V C 2.535 178.597 176.094 -0.054 0.000 1.048 189 V CA 1.709 63.878 62.300 -0.218 0.000 1.049 189 V CB -0.761 30.716 31.823 -0.577 0.000 0.672 189 V HN 0.557 nan 8.190 nan 0.000 0.457 190 L N 0.976 122.219 121.223 0.032 0.000 2.013 190 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 190 L C 2.410 179.186 176.870 -0.156 0.000 1.073 190 L CA 2.559 57.298 54.840 -0.169 0.000 0.753 190 L CB -1.038 40.932 42.059 -0.147 0.000 0.890 190 L HN 0.444 nan 8.230 nan 0.000 0.432 191 E N -0.339 119.830 120.200 -0.051 0.000 2.110 191 E HA -0.260 4.090 4.350 -0.000 0.000 0.193 191 E C 2.098 178.737 176.600 0.065 0.000 0.988 191 E CA 1.442 57.863 56.400 0.035 0.000 0.804 191 E CB -0.213 29.526 29.700 0.065 0.000 0.745 191 E HN 0.540 nan 8.360 nan 0.000 0.458 192 E N -0.315 119.888 120.200 0.006 0.000 2.031 192 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 192 E C 2.129 178.761 176.600 0.055 0.000 0.994 192 E CA 1.744 58.157 56.400 0.023 0.000 0.800 192 E CB -0.346 29.331 29.700 -0.037 0.000 0.752 192 E HN 0.303 nan 8.360 nan 0.000 0.447 193 V N -1.514 118.379 119.914 -0.035 0.000 2.667 193 V HA 0.009 4.129 4.120 -0.000 0.000 0.252 193 V C 2.117 178.159 176.094 -0.087 0.000 1.065 193 V CA 1.528 63.796 62.300 -0.053 0.000 1.083 193 V CB -0.746 30.979 31.823 -0.162 0.000 0.692 193 V HN 0.253 nan 8.190 nan 0.000 0.468 194 A N -0.156 122.598 122.820 -0.111 0.000 1.898 194 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 194 A C 2.172 179.935 177.584 0.299 0.000 1.181 194 A CA 1.901 53.893 52.037 -0.075 0.000 0.620 194 A CB -0.966 18.051 19.000 0.028 0.000 0.819 194 A HN 0.755 nan 8.150 nan 0.000 0.442 195 Y N 0.203 120.572 120.300 0.116 0.000 2.114 195 Y HA -0.225 4.325 4.550 0.000 0.000 0.284 195 Y C 2.402 178.390 175.900 0.147 0.000 1.143 195 Y CA 2.362 60.464 58.100 0.003 0.000 1.135 195 Y CB -0.295 38.014 38.460 -0.251 0.000 0.980 195 Y HN 0.256 nan 8.280 nan 0.000 0.499 196 M N -0.399 119.298 119.600 0.162 0.000 2.213 196 M HA -0.144 4.336 4.480 -0.000 0.000 0.263 196 M C 2.358 178.708 176.300 0.084 0.000 1.062 196 M CA 1.476 56.848 55.300 0.120 0.000 1.105 196 M CB -0.781 31.912 32.600 0.156 0.000 1.385 196 M HN 0.506 nan 8.290 nan 0.000 0.417 197 G N 0.730 109.600 108.800 0.116 0.000 2.422 197 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.218 197 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.218 197 G C 1.484 176.552 174.900 0.280 0.000 1.146 197 G CA 0.574 45.795 45.100 0.202 0.000 0.769 197 G HN 0.392 nan 8.290 nan 0.000 0.547 198 I N -0.391 120.248 120.570 0.114 0.000 2.179 198 I HA -0.107 4.063 4.170 -0.000 0.000 0.242 198 I C 2.251 178.027 176.117 -0.568 0.000 1.088 198 I CA 1.029 62.102 61.300 -0.378 0.000 1.357 198 I CB -0.191 37.334 38.000 -0.792 0.000 1.051 198 I HN 0.098 nan 8.210 nan 0.000 0.409 199 F N 0.372 120.232 119.950 -0.150 0.000 2.512 199 F HA -0.080 4.447 4.527 0.000 0.000 0.296 199 F C 2.644 178.407 175.800 -0.061 0.000 1.110 199 F CA 0.579 58.500 58.000 -0.132 0.000 1.446 199 F CB -0.876 38.002 39.000 -0.204 0.000 1.092 199 F HN 0.293 nan 8.300 nan 0.000 0.554 200 C N 0.075 119.427 119.300 0.087 0.000 2.464 200 C HA 0.035 4.495 4.460 -0.000 0.000 0.278 200 C C 2.716 177.729 174.990 0.039 0.000 1.375 200 C CA 0.138 59.198 59.018 0.069 0.000 1.761 200 C CB -1.274 26.503 27.740 0.063 0.000 1.944 200 C HN 0.516 nan 8.230 nan 0.000 0.509 201 R N 0.990 121.500 120.500 0.018 0.000 2.075 201 R HA -0.160 4.180 4.340 -0.000 0.000 0.232 201 R C 2.549 178.834 176.300 -0.025 0.000 1.126 201 R CA 1.840 57.939 56.100 -0.002 0.000 0.963 201 R CB -0.606 29.682 30.300 -0.019 0.000 0.858 201 R HN 0.758 nan 8.270 nan 0.000 0.435 202 Q N 0.506 120.280 119.800 -0.043 0.000 2.084 202 Q HA -0.157 4.183 4.340 -0.000 0.000 0.202 202 Q C 2.146 178.156 176.000 0.017 0.000 0.978 202 Q CA 1.620 57.411 55.803 -0.020 0.000 0.844 202 Q CB -0.045 28.700 28.738 0.012 0.000 0.898 202 Q HN 0.437 nan 8.270 nan 0.000 0.426 203 L N -0.377 120.870 121.223 0.039 0.000 2.093 203 L HA -0.008 4.332 4.340 -0.000 0.000 0.208 203 L C 0.758 177.640 176.870 0.020 0.000 1.085 203 L CA 0.721 55.582 54.840 0.035 0.000 0.755 203 L CB -0.027 42.058 42.059 0.044 0.000 0.904 203 L HN 0.171 nan 8.230 nan 0.000 0.435 204 A N -0.577 122.252 122.820 0.016 0.000 2.943 204 A HA 0.382 4.702 4.320 -0.000 0.000 0.327 204 A C -1.802 175.784 177.584 0.003 0.000 1.141 204 A CA -0.923 51.119 52.037 0.009 0.000 0.773 204 A CB 0.203 19.210 19.000 0.011 0.000 1.143 204 A HN -0.075 nan 8.150 nan 0.000 0.463 205 P HA -0.162 nan 4.420 nan 0.000 0.221 205 P C 0.498 177.794 177.300 -0.006 0.000 1.145 205 P CA 1.324 64.418 63.100 -0.011 0.000 0.795 205 P CB 0.411 32.101 31.700 -0.017 0.000 0.775 206 Q N -0.776 119.022 119.800 -0.004 0.000 2.188 206 Q HA 0.253 4.593 4.340 -0.000 0.000 0.212 206 Q C 0.527 176.525 176.000 -0.003 0.000 0.846 206 Q CA -0.325 55.476 55.803 -0.004 0.000 0.989 206 Q CB -0.325 28.410 28.738 -0.005 0.000 1.114 206 Q HN 0.255 nan 8.270 nan 0.000 0.488 207 L N 3.316 124.539 121.223 -0.000 0.000 2.513 207 L HA 0.147 4.487 4.340 -0.000 0.000 0.272 207 L C -1.890 174.976 176.870 -0.007 0.000 1.187 207 L CA -1.076 53.764 54.840 -0.001 0.000 0.895 207 L CB 0.605 42.667 42.059 0.005 0.000 1.147 207 L HN 0.153 nan 8.230 nan 0.000 0.483 208 P HA 0.208 nan 4.420 nan 0.000 0.279 208 P C -1.033 176.248 177.300 -0.031 0.000 1.252 208 P CA -0.666 62.422 63.100 -0.020 0.000 0.811 208 P CB 0.847 32.536 31.700 -0.018 0.000 1.035 209 D N 1.115 121.488 120.400 -0.045 0.000 2.419 209 D HA 0.043 4.683 4.640 -0.000 0.000 0.236 209 D C 0.892 177.155 176.300 -0.062 0.000 1.165 209 D CA 0.355 54.314 54.000 -0.070 0.000 0.882 209 D CB 0.135 40.882 40.800 -0.088 0.000 1.201 209 D HN 0.384 nan 8.370 nan 0.000 0.443 210 M N -0.059 119.495 119.600 -0.077 0.000 2.245 210 M HA 0.038 4.518 4.480 -0.000 0.000 0.312 210 M C -0.164 176.114 176.300 -0.036 0.000 1.070 210 M CA -0.021 55.247 55.300 -0.053 0.000 1.162 210 M CB 0.101 32.662 32.600 -0.064 0.000 1.448 210 M HN 0.168 nan 8.290 nan 0.000 0.446 211 Q N 1.807 121.600 119.800 -0.011 0.000 2.286 211 Q HA -0.100 4.240 4.340 -0.000 0.000 0.290 211 Q C 0.697 176.704 176.000 0.010 0.000 1.049 211 Q CA 0.092 55.895 55.803 0.002 0.000 0.923 211 Q CB 0.708 29.457 28.738 0.018 0.000 1.183 211 Q HN 0.732 nan 8.270 nan 0.000 0.383 212 Q N 1.959 121.760 119.800 0.001 0.000 2.135 212 Q HA -0.186 4.154 4.340 -0.000 0.000 0.204 212 Q C 1.354 177.387 176.000 0.056 0.000 0.981 212 Q CA 2.484 58.293 55.803 0.010 0.000 0.856 212 Q CB -0.060 28.673 28.738 -0.008 0.000 0.902 212 Q HN 0.826 nan 8.270 nan 0.000 0.425 213 T N 0.659 115.244 114.554 0.051 0.000 2.746 213 T HA -0.145 4.205 4.350 -0.000 0.000 0.267 213 T C 1.536 176.292 174.700 0.092 0.000 1.039 213 T CA 1.237 63.376 62.100 0.064 0.000 1.142 213 T CB -0.326 68.569 68.868 0.044 0.000 0.866 213 T HN 0.232 nan 8.240 nan 0.000 0.444 214 L N 0.793 122.075 121.223 0.099 0.000 2.072 214 L HA 0.170 4.510 4.340 -0.000 0.000 0.205 214 L C 2.149 179.152 176.870 0.222 0.000 1.079 214 L CA 1.315 56.250 54.840 0.159 0.000 0.752 214 L CB -0.707 41.426 42.059 0.123 0.000 0.906 214 L HN 0.233 nan 8.230 nan 0.000 0.436 215 L N -0.596 120.725 121.223 0.163 0.000 2.012 215 L HA -0.258 4.082 4.340 -0.000 0.000 0.210 215 L C 2.228 179.290 176.870 0.319 0.000 1.073 215 L CA 1.642 56.607 54.840 0.210 0.000 0.748 215 L CB -0.463 41.672 42.059 0.127 0.000 0.891 215 L HN 0.431 nan 8.230 nan 0.000 0.431 216 N N 0.061 118.929 118.700 0.279 0.000 2.084 216 N HA -0.209 4.531 4.740 -0.000 0.000 0.190 216 N C 1.778 177.373 175.510 0.140 0.000 1.030 216 N CA 0.906 54.110 53.050 0.257 0.000 0.849 216 N CB -0.376 38.226 38.487 0.192 0.000 1.012 216 N HN 0.152 nan 8.380 nan 0.000 0.423 217 K N 1.122 121.587 120.400 0.107 0.000 2.034 217 K HA -0.165 4.155 4.320 -0.000 0.000 0.214 217 K C 1.859 178.426 176.600 -0.056 0.000 1.051 217 K CA 1.486 57.775 56.287 0.003 0.000 0.931 217 K CB -0.541 31.945 32.500 -0.023 0.000 0.715 217 K HN 0.461 nan 8.250 nan 0.000 0.446 218 H N -1.919 117.190 119.070 0.066 0.000 2.333 218 H HA -0.120 4.436 4.556 -0.000 0.000 0.302 218 H C 2.065 177.419 175.328 0.043 0.000 1.075 218 H CA 1.675 57.758 56.048 0.058 0.000 1.348 218 H CB -0.250 29.570 29.762 0.097 0.000 1.393 218 H HN 0.262 nan 8.280 nan 0.000 0.509 219 Y N 0.931 121.291 120.300 0.100 0.000 2.184 219 Y HA -0.155 4.395 4.550 -0.000 0.000 0.290 219 Y C 2.221 178.060 175.900 -0.101 0.000 1.129 219 Y CA 0.670 58.741 58.100 -0.049 0.000 1.144 219 Y CB -0.173 38.153 38.460 -0.223 0.000 0.995 219 Y HN -0.016 nan 8.280 nan 0.000 0.513 220 L N 0.606 121.784 121.223 -0.075 0.000 2.201 220 L HA -0.141 4.199 4.340 -0.000 0.000 0.212 220 L C 2.495 179.295 176.870 -0.116 0.000 1.105 220 L CA 1.491 56.263 54.840 -0.114 0.000 0.775 220 L CB -1.279 40.739 42.059 -0.069 0.000 0.913 220 L HN 0.224 nan 8.230 nan 0.000 0.440 221 R N -0.068 120.366 120.500 -0.110 0.000 2.080 221 R HA -0.129 4.211 4.340 -0.000 0.000 0.236 221 R C 1.091 177.292 176.300 -0.165 0.000 1.137 221 R CA 1.293 57.317 56.100 -0.127 0.000 0.943 221 R CB 0.120 30.332 30.300 -0.146 0.000 0.846 221 R HN 0.270 nan 8.270 nan 0.000 0.431 222 K N -0.594 119.675 120.400 -0.219 0.000 2.583 222 K HA 0.175 4.495 4.320 -0.000 0.000 0.266 222 K C -0.167 176.209 176.600 -0.374 0.000 1.037 222 K CA -0.223 55.838 56.287 -0.377 0.000 0.996 222 K CB 0.073 32.202 32.500 -0.619 0.000 1.307 222 K HN 0.260 nan 8.250 nan 0.000 0.502 223 H N 0.000 118.846 119.070 -0.373 0.000 2.539 223 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 223 H CA 0.000 55.850 56.048 -0.331 0.000 1.023 223 H CB 0.000 29.422 29.762 -0.566 0.000 1.292 223 H HN 0.000 nan 8.280 nan 0.000 0.496