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 1k0w_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLEDLKRQVL EANLALPKHN LVTLTWGNVS AVDRERGVFV IKPSGVDYSI DATA SEQUENCE MTADDMVVVS IETGEVVEGA KKPSSDTPTH RLLYQAFPSI GGIVHTHSRH DATA SEQUENCE ATIWAQAGQS IPATGTTHAN 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 0.000 176.295 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 L N 1.702 122.921 121.223 -0.008 0.000 2.913 2 L HA 0.422 4.762 4.340 -0.000 0.000 0.283 2 L C 0.327 177.199 176.870 0.003 0.000 1.336 2 L CA -0.497 54.342 54.840 -0.003 0.000 0.815 2 L CB 0.723 42.779 42.059 -0.005 0.000 1.188 2 L HN 0.057 nan 8.230 nan 0.000 0.551 3 E N 0.541 120.744 120.200 0.004 0.000 2.136 3 E HA -0.309 4.041 4.350 -0.000 0.000 0.208 3 E C 1.543 178.151 176.600 0.013 0.000 1.035 3 E CA 2.114 58.519 56.400 0.008 0.000 0.838 3 E CB 0.013 29.717 29.700 0.007 0.000 0.748 3 E HN 0.506 nan 8.360 nan 0.000 0.459 4 D N -0.550 119.858 120.400 0.013 0.000 2.218 4 D HA -0.099 4.541 4.640 -0.000 0.000 0.204 4 D C 1.717 178.030 176.300 0.022 0.000 0.976 4 D CA 0.585 54.595 54.000 0.016 0.000 0.853 4 D CB -0.025 40.784 40.800 0.014 0.000 0.939 4 D HN 0.160 nan 8.370 nan 0.000 0.481 5 L N -0.124 121.111 121.223 0.021 0.000 2.127 5 L HA -0.011 4.329 4.340 -0.000 0.000 0.203 5 L C 2.043 178.935 176.870 0.037 0.000 1.080 5 L CA 0.843 55.700 54.840 0.029 0.000 0.768 5 L CB -0.115 41.958 42.059 0.023 0.000 0.924 5 L HN -0.009 nan 8.230 nan 0.000 0.444 6 K N -0.756 119.660 120.400 0.028 0.000 2.280 6 K HA -0.147 4.173 4.320 -0.000 0.000 0.202 6 K C 2.105 178.728 176.600 0.039 0.000 1.047 6 K CA 0.596 56.901 56.287 0.031 0.000 0.942 6 K CB 0.049 32.560 32.500 0.019 0.000 0.739 6 K HN 0.168 nan 8.250 nan 0.000 0.457 7 R N 1.224 121.744 120.500 0.035 0.000 2.062 7 R HA -0.046 4.294 4.340 -0.000 0.000 0.229 7 R C 2.106 178.433 176.300 0.045 0.000 1.128 7 R CA 1.362 57.484 56.100 0.037 0.000 0.960 7 R CB -0.216 30.101 30.300 0.029 0.000 0.855 7 R HN 0.340 nan 8.270 nan 0.000 0.432 8 Q N -0.167 119.660 119.800 0.046 0.000 2.124 8 Q HA -0.090 4.250 4.340 -0.000 0.000 0.202 8 Q C 2.109 178.151 176.000 0.069 0.000 0.977 8 Q CA 1.440 57.274 55.803 0.051 0.000 0.850 8 Q CB 0.044 28.811 28.738 0.048 0.000 0.901 8 Q HN 0.088 nan 8.270 nan 0.000 0.429 9 V N 1.205 121.167 119.914 0.079 0.000 2.379 9 V HA -0.213 3.907 4.120 -0.000 0.000 0.245 9 V C 2.127 178.282 176.094 0.102 0.000 1.044 9 V CA 1.127 63.488 62.300 0.102 0.000 1.036 9 V CB -0.627 31.259 31.823 0.106 0.000 0.664 9 V HN 0.438 nan 8.190 nan 0.000 0.453 10 L N 0.842 122.116 121.223 0.085 0.000 1.970 10 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 10 L C 2.483 179.410 176.870 0.094 0.000 1.071 10 L CA 2.367 57.260 54.840 0.088 0.000 0.751 10 L CB -1.070 41.029 42.059 0.066 0.000 0.889 10 L HN 0.446 nan 8.230 nan 0.000 0.432 11 E N -0.047 120.198 120.200 0.075 0.000 2.118 11 E HA -0.207 4.143 4.350 -0.000 0.000 0.195 11 E C 2.138 178.787 176.600 0.081 0.000 0.992 11 E CA 1.283 57.724 56.400 0.069 0.000 0.804 11 E CB -0.149 29.586 29.700 0.057 0.000 0.741 11 E HN 0.692 nan 8.360 nan 0.000 0.458 12 A N 1.562 124.436 122.820 0.089 0.000 1.930 12 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 12 A C 1.908 179.558 177.584 0.110 0.000 1.175 12 A CA 1.071 53.167 52.037 0.098 0.000 0.627 12 A CB -0.293 18.768 19.000 0.101 0.000 0.815 12 A HN 0.134 nan 8.150 nan 0.000 0.443 13 N N -0.273 118.509 118.700 0.136 0.000 2.188 13 N HA -0.092 4.648 4.740 -0.000 0.000 0.184 13 N C 1.322 176.885 175.510 0.088 0.000 1.018 13 N CA 1.072 54.237 53.050 0.192 0.000 0.858 13 N CB -0.228 38.424 38.487 0.275 0.000 0.989 13 N HN 0.287 nan 8.380 nan 0.000 0.426 14 L N 0.998 122.263 121.223 0.071 0.000 2.376 14 L HA 0.059 4.399 4.340 -0.000 0.000 0.219 14 L C 2.163 178.975 176.870 -0.096 0.000 1.133 14 L CA 0.630 55.456 54.840 -0.022 0.000 0.816 14 L CB -0.811 41.273 42.059 0.040 0.000 0.933 14 L HN 0.047 nan 8.230 nan 0.000 0.449 15 A N -1.414 121.403 122.820 -0.005 0.000 2.016 15 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 15 A C 2.079 179.717 177.584 0.090 0.000 1.162 15 A CA 0.706 52.791 52.037 0.079 0.000 0.662 15 A CB -0.360 18.782 19.000 0.237 0.000 0.812 15 A HN 0.244 nan 8.150 nan 0.000 0.450 16 L N 0.456 121.651 121.223 -0.045 0.000 1.971 16 L HA -0.127 4.213 4.340 -0.000 0.000 0.215 16 L C -0.178 176.598 176.870 -0.157 0.000 1.072 16 L CA 2.629 57.419 54.840 -0.083 0.000 0.758 16 L CB -1.590 40.379 42.059 -0.151 0.000 0.889 16 L HN 0.281 nan 8.230 nan 0.000 0.433 17 P HA -0.166 nan 4.420 nan 0.000 0.219 17 P C 1.363 178.553 177.300 -0.185 0.000 1.150 17 P CA 1.368 64.306 63.100 -0.270 0.000 0.814 17 P CB 0.011 31.488 31.700 -0.371 0.000 0.787 18 K N -0.552 119.714 120.400 -0.225 0.000 2.147 18 K HA -0.142 4.178 4.320 -0.000 0.000 0.205 18 K C 1.469 177.857 176.600 -0.354 0.000 1.049 18 K CA 1.286 57.396 56.287 -0.295 0.000 0.936 18 K CB -0.570 31.697 32.500 -0.389 0.000 0.722 18 K HN 0.423 nan 8.250 nan 0.000 0.446 19 H N 0.571 119.605 119.070 -0.060 0.000 2.519 19 H HA 0.180 4.736 4.556 -0.000 0.000 0.289 19 H C -0.417 174.890 175.328 -0.035 0.000 1.040 19 H CA -0.333 55.690 56.048 -0.042 0.000 1.165 19 H CB 0.006 29.751 29.762 -0.028 0.000 1.462 19 H HN 0.162 nan 8.280 nan 0.000 0.555 20 N N 0.773 119.481 118.700 0.013 0.000 2.721 20 N HA -0.204 4.536 4.740 -0.000 0.000 0.249 20 N C 0.265 175.807 175.510 0.052 0.000 1.072 20 N CA 0.576 53.635 53.050 0.016 0.000 0.710 20 N CB -1.299 37.199 38.487 0.019 0.000 0.993 20 N HN 0.518 nan 8.380 nan 0.000 0.547 21 L N -1.333 119.922 121.223 0.053 0.000 2.554 21 L HA 0.227 4.566 4.340 -0.000 0.000 0.225 21 L C 0.707 177.625 176.870 0.080 0.000 1.104 21 L CA 0.352 55.234 54.840 0.069 0.000 0.866 21 L CB 0.500 42.595 42.059 0.059 0.000 1.047 21 L HN -0.026 nan 8.230 nan 0.000 0.468 22 V N -1.421 118.522 119.914 0.048 0.000 3.130 22 V HA 0.531 4.651 4.120 -0.000 0.000 0.310 22 V C -0.564 175.519 176.094 -0.019 0.000 1.158 22 V CA -0.476 61.872 62.300 0.079 0.000 1.029 22 V CB 2.606 34.473 31.823 0.074 0.000 1.057 22 V HN -0.025 nan 8.190 nan 0.000 0.436 23 T N 1.964 116.431 114.554 -0.145 0.000 2.903 23 T HA 0.724 5.074 4.350 -0.000 0.000 0.299 23 T C 0.106 174.412 174.700 -0.656 0.000 1.093 23 T CA -0.298 61.555 62.100 -0.412 0.000 1.002 23 T CB 1.700 70.207 68.868 -0.602 0.000 1.127 23 T HN 0.653 nan 8.240 nan 0.000 0.488 24 L N 0.233 121.181 121.223 -0.458 0.000 5.531 24 L HA -0.330 4.010 4.340 -0.000 0.000 0.053 24 L C 1.672 178.430 176.870 -0.188 0.000 2.831 24 L CA 1.986 56.599 54.840 -0.377 0.000 1.552 24 L CB -1.695 40.002 42.059 -0.604 0.000 2.889 24 L HN 0.903 nan 8.230 nan 0.000 0.964 25 T N -4.232 110.181 114.554 -0.234 0.000 3.200 25 T HA 0.243 4.593 4.350 -0.000 0.000 0.284 25 T C -0.085 174.676 174.700 0.102 0.000 1.009 25 T CA -0.606 61.434 62.100 -0.100 0.000 0.907 25 T CB -0.087 68.699 68.868 -0.137 0.000 1.120 25 T HN 0.293 nan 8.240 nan 0.000 0.534 26 W N 2.117 123.441 121.300 0.040 0.000 2.034 26 W HA 0.548 5.208 4.660 0.000 0.000 0.357 26 W C 1.243 177.776 176.519 0.022 0.000 1.326 26 W CA 0.630 57.941 57.345 -0.056 0.000 1.318 26 W CB -0.772 28.586 29.460 -0.171 0.000 1.193 26 W HN 0.746 nan 8.180 nan 0.000 0.620 27 G N 1.796 110.681 108.800 0.142 0.000 2.733 27 G HA2 0.050 4.010 3.960 -0.000 0.000 0.686 27 G HA3 0.050 4.010 3.960 -0.000 0.000 0.686 27 G C -1.023 174.008 174.900 0.217 0.000 1.373 27 G CA -0.473 44.685 45.100 0.096 0.000 0.838 27 G HN 1.277 nan 8.290 nan 0.000 0.588 28 N N -2.172 116.665 118.700 0.229 0.000 2.710 28 N HA 0.587 5.327 4.740 -0.000 0.000 0.257 28 N C -1.109 174.586 175.510 0.310 0.000 1.140 28 N CA -0.595 52.617 53.050 0.270 0.000 0.953 28 N CB 1.823 40.464 38.487 0.258 0.000 1.664 28 N HN 0.939 nan 8.380 nan 0.000 0.497 29 V N 0.120 120.191 119.914 0.263 0.000 2.769 29 V HA 0.923 5.043 4.120 -0.000 0.000 0.312 29 V C -0.326 175.916 176.094 0.248 0.000 1.061 29 V CA -0.557 61.913 62.300 0.282 0.000 0.931 29 V CB 1.577 33.531 31.823 0.217 0.000 1.010 29 V HN 1.053 nan 8.190 nan 0.000 0.433 30 S N 2.098 117.993 115.700 0.326 0.000 2.618 30 S HA 0.977 5.447 4.470 -0.000 0.000 0.277 30 S C -0.807 174.033 174.600 0.400 0.000 1.138 30 S CA -0.267 58.137 58.200 0.340 0.000 0.844 30 S CB 2.283 65.717 63.200 0.389 0.000 1.127 30 S HN 1.668 nan 8.310 nan 0.000 0.474 31 A N 0.702 123.726 122.820 0.340 0.000 2.475 31 A HA 0.871 5.191 4.320 -0.000 0.000 0.301 31 A C -0.928 176.723 177.584 0.112 0.000 1.059 31 A CA -0.818 51.369 52.037 0.250 0.000 0.710 31 A CB 1.695 20.789 19.000 0.158 0.000 1.288 31 A HN 1.544 nan 8.150 nan 0.000 0.408 32 V N 0.794 120.656 119.914 -0.086 0.000 2.881 32 V HA 0.704 4.824 4.120 -0.000 0.000 0.316 32 V C -1.284 174.746 176.094 -0.106 0.000 1.070 32 V CA -0.457 61.680 62.300 -0.271 0.000 0.976 32 V CB 1.919 33.235 31.823 -0.845 0.000 1.038 32 V HN 0.927 nan 8.190 nan 0.000 0.446 33 D N 3.600 123.953 120.400 -0.078 0.000 2.404 33 D HA 0.362 5.002 4.640 -0.000 0.000 0.267 33 D C 0.867 177.145 176.300 -0.036 0.000 1.194 33 D CA -0.500 53.478 54.000 -0.036 0.000 0.910 33 D CB 1.334 42.125 40.800 -0.016 0.000 1.090 33 D HN 0.447 nan 8.370 nan 0.000 0.511 34 R N 1.319 121.796 120.500 -0.038 0.000 2.115 34 R HA -0.151 4.189 4.340 -0.000 0.000 0.239 34 R C 1.702 177.998 176.300 -0.007 0.000 1.133 34 R CA 1.665 57.751 56.100 -0.022 0.000 0.935 34 R CB -0.196 30.098 30.300 -0.009 0.000 0.853 34 R HN 0.512 nan 8.270 nan 0.000 0.433 35 E N -0.408 119.791 120.200 -0.003 0.000 2.130 35 E HA -0.215 4.135 4.350 -0.000 0.000 0.196 35 E C 1.943 178.543 176.600 -0.001 0.000 0.998 35 E CA 0.911 57.312 56.400 0.001 0.000 0.806 35 E CB -0.036 29.665 29.700 0.001 0.000 0.738 35 E HN 0.130 nan 8.360 nan 0.000 0.459 36 R N -0.507 119.991 120.500 -0.004 0.000 2.236 36 R HA -0.011 4.329 4.340 -0.000 0.000 0.208 36 R C 1.189 177.488 176.300 -0.002 0.000 1.036 36 R CA 0.804 56.901 56.100 -0.005 0.000 1.001 36 R CB -0.145 30.149 30.300 -0.010 0.000 0.896 36 R HN 0.315 nan 8.270 nan 0.000 0.464 37 G N 0.863 109.665 108.800 0.003 0.000 2.246 37 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.273 37 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.273 37 G C -0.236 174.683 174.900 0.031 0.000 1.055 37 G CA 0.505 45.616 45.100 0.018 0.000 0.851 37 G HN 0.186 nan 8.290 nan 0.000 0.500 38 V N -0.493 119.434 119.914 0.022 0.000 3.178 38 V HA 0.842 4.962 4.120 -0.000 0.000 0.302 38 V C -0.372 175.752 176.094 0.049 0.000 1.262 38 V CA -0.621 61.687 62.300 0.013 0.000 1.030 38 V CB 2.224 34.015 31.823 -0.053 0.000 1.074 38 V HN 0.965 nan 8.190 nan 0.000 0.438 39 F N 1.166 121.061 119.950 -0.092 0.000 2.588 39 F HA 0.952 5.479 4.527 0.000 0.000 0.314 39 F C -0.972 174.814 175.800 -0.024 0.000 1.069 39 F CA -1.270 56.657 58.000 -0.121 0.000 0.931 39 F CB 1.652 40.524 39.000 -0.213 0.000 1.260 39 F HN 0.165 nan 8.300 nan 0.000 0.465 40 V N 4.307 124.289 119.914 0.113 0.000 2.398 40 V HA 0.553 4.673 4.120 -0.000 0.000 0.286 40 V C -0.301 175.884 176.094 0.153 0.000 1.026 40 V CA -0.657 61.664 62.300 0.035 0.000 0.868 40 V CB 1.332 33.177 31.823 0.037 0.000 0.982 40 V HN 0.914 nan 8.190 nan 0.000 0.443 41 I N 2.950 123.565 120.570 0.077 0.000 2.934 41 I HA 0.496 4.666 4.170 -0.000 0.000 0.306 41 I C 0.078 176.227 176.117 0.053 0.000 1.110 41 I CA -1.011 60.349 61.300 0.100 0.000 1.019 41 I CB 2.061 40.125 38.000 0.106 0.000 1.227 41 I HN 0.674 nan 8.210 nan 0.000 0.434 42 K N 6.442 126.881 120.400 0.066 0.000 2.485 42 K HA 0.214 4.534 4.320 -0.000 0.000 0.277 42 K C -2.417 174.202 176.600 0.032 0.000 0.990 42 K CA -0.859 55.465 56.287 0.062 0.000 0.994 42 K CB 0.496 33.054 32.500 0.097 0.000 0.906 42 K HN 0.273 nan 8.250 nan 0.000 0.488 43 P HA 0.020 nan 4.420 nan 0.000 0.276 43 P C -0.984 176.314 177.300 -0.003 0.000 1.244 43 P CA -0.479 62.623 63.100 0.002 0.000 0.801 43 P CB 1.454 33.149 31.700 -0.008 0.000 1.006 44 S N 0.353 116.059 115.700 0.009 0.000 2.525 44 S HA 0.522 4.992 4.470 -0.000 0.000 0.278 44 S C 0.940 175.539 174.600 -0.002 0.000 1.234 44 S CA 0.540 58.749 58.200 0.015 0.000 1.058 44 S CB -0.845 62.379 63.200 0.040 0.000 0.983 44 S HN 0.880 nan 8.310 nan 0.000 0.495 45 G N 2.368 111.161 108.800 -0.011 0.000 2.171 45 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.238 45 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.238 45 G C -0.344 174.531 174.900 -0.042 0.000 1.039 45 G CA 0.085 45.174 45.100 -0.018 0.000 0.759 45 G HN 1.128 nan 8.290 nan 0.000 0.501 46 V N 0.564 120.429 119.914 -0.082 0.000 2.569 46 V HA 0.374 4.494 4.120 -0.000 0.000 0.301 46 V C -0.212 175.777 176.094 -0.175 0.000 1.044 46 V CA -1.450 60.792 62.300 -0.097 0.000 0.874 46 V CB 1.839 33.616 31.823 -0.076 0.000 1.002 46 V HN 0.272 nan 8.190 nan 0.000 0.424 47 D N 2.462 122.786 120.400 -0.127 0.000 2.423 47 D HA 0.076 4.715 4.640 -0.000 0.000 0.238 47 D C 0.608 176.836 176.300 -0.121 0.000 1.142 47 D CA 0.224 54.141 54.000 -0.139 0.000 0.884 47 D CB 1.165 41.935 40.800 -0.049 0.000 1.199 47 D HN 0.532 nan 8.370 nan 0.000 0.438 48 Y N 0.795 121.089 120.300 -0.009 0.000 2.224 48 Y HA -0.215 4.335 4.550 -0.000 0.000 0.289 48 Y C 2.636 178.533 175.900 -0.006 0.000 1.146 48 Y CA 1.317 59.414 58.100 -0.004 0.000 1.182 48 Y CB -0.451 38.002 38.460 -0.010 0.000 0.983 48 Y HN 0.365 nan 8.280 nan 0.000 0.524 49 S N -0.980 114.800 115.700 0.133 0.000 2.555 49 S HA -0.055 4.415 4.470 -0.000 0.000 0.230 49 S C 1.474 176.099 174.600 0.043 0.000 0.978 49 S CA 0.939 59.182 58.200 0.072 0.000 0.934 49 S CB -0.384 62.843 63.200 0.044 0.000 0.766 49 S HN 0.313 nan 8.310 nan 0.000 0.533 50 I N 0.107 120.697 120.570 0.033 0.000 4.124 50 I HA 0.339 4.509 4.170 -0.000 0.000 0.311 50 I C 1.074 177.203 176.117 0.019 0.000 1.259 50 I CA -0.064 61.246 61.300 0.016 0.000 1.315 50 I CB -0.986 37.014 38.000 0.000 0.000 1.223 50 I HN 0.387 nan 8.210 nan 0.000 0.441 51 M N 3.198 122.812 119.600 0.024 0.000 2.256 51 M HA -0.092 4.388 4.480 -0.000 0.000 0.392 51 M C 0.311 176.634 176.300 0.039 0.000 1.406 51 M CA 0.921 56.239 55.300 0.029 0.000 0.861 51 M CB 0.045 32.679 32.600 0.056 0.000 1.977 51 M HN 0.396 nan 8.290 nan 0.000 0.492 52 T N 2.068 116.638 114.554 0.028 0.000 2.924 52 T HA 0.717 5.066 4.350 -0.000 0.000 0.291 52 T C 0.843 175.559 174.700 0.028 0.000 1.045 52 T CA -0.523 61.593 62.100 0.027 0.000 1.015 52 T CB 1.689 70.567 68.868 0.018 0.000 1.103 52 T HN 0.698 nan 8.240 nan 0.000 0.496 53 A N 0.969 123.806 122.820 0.028 0.000 1.948 53 A HA -0.105 4.215 4.320 -0.000 0.000 0.220 53 A C 1.697 179.292 177.584 0.018 0.000 1.177 53 A CA 2.192 54.245 52.037 0.027 0.000 0.636 53 A CB -1.296 17.718 19.000 0.024 0.000 0.815 53 A HN 0.934 nan 8.150 nan 0.000 0.449 54 D N -0.041 120.367 120.400 0.012 0.000 2.264 54 D HA -0.065 4.575 4.640 -0.000 0.000 0.208 54 D C 0.891 177.192 176.300 0.003 0.000 0.966 54 D CA 1.127 55.130 54.000 0.006 0.000 0.864 54 D CB -0.148 40.654 40.800 0.004 0.000 0.933 54 D HN 0.420 nan 8.370 nan 0.000 0.499 55 D N -0.308 120.096 120.400 0.007 0.000 2.317 55 D HA -0.033 4.607 4.640 -0.000 0.000 0.211 55 D C 0.431 176.732 176.300 0.003 0.000 0.966 55 D CA 0.348 54.350 54.000 0.003 0.000 0.876 55 D CB -0.024 40.778 40.800 0.003 0.000 0.927 55 D HN 0.162 nan 8.370 nan 0.000 0.519 56 M N 1.251 120.857 119.600 0.009 0.000 2.246 56 M HA 0.081 4.561 4.480 -0.000 0.000 0.350 56 M C 0.096 176.388 176.300 -0.013 0.000 1.406 56 M CA -0.328 54.978 55.300 0.010 0.000 1.089 56 M CB 0.348 32.962 32.600 0.023 0.000 1.782 56 M HN -0.319 nan 8.290 nan 0.000 0.457 57 V N 4.492 124.390 119.914 -0.027 0.000 2.567 57 V HA 0.368 4.488 4.120 -0.000 0.000 0.289 57 V C 0.243 176.267 176.094 -0.116 0.000 1.049 57 V CA -0.827 61.436 62.300 -0.062 0.000 0.969 57 V CB 1.757 33.544 31.823 -0.061 0.000 0.995 57 V HN 0.609 nan 8.190 nan 0.000 0.471 58 V N 5.086 124.919 119.914 -0.136 0.000 2.370 58 V HA 0.475 4.595 4.120 -0.000 0.000 0.279 58 V C -0.135 175.792 176.094 -0.278 0.000 1.029 58 V CA -0.282 61.903 62.300 -0.191 0.000 0.870 58 V CB 1.591 33.344 31.823 -0.116 0.000 0.984 58 V HN 0.623 nan 8.190 nan 0.000 0.451 59 V N 3.415 123.020 119.914 -0.516 0.000 2.823 59 V HA 0.450 4.570 4.120 -0.000 0.000 0.312 59 V C 0.214 176.056 176.094 -0.420 0.000 1.072 59 V CA -0.633 61.333 62.300 -0.556 0.000 0.937 59 V CB 2.337 33.625 31.823 -0.892 0.000 1.013 59 V HN 0.827 nan 8.190 nan 0.000 0.430 60 S N 2.952 118.561 115.700 -0.151 0.000 2.481 60 S HA 0.302 4.772 4.470 -0.000 0.000 0.276 60 S C 1.190 175.889 174.600 0.165 0.000 1.247 60 S CA -0.427 57.771 58.200 -0.003 0.000 1.053 60 S CB 0.061 63.265 63.200 0.007 0.000 0.925 60 S HN 0.531 nan 8.310 nan 0.000 0.491 61 I N 4.023 124.732 120.570 0.232 0.000 2.264 61 I HA -0.156 4.014 4.170 -0.000 0.000 0.248 61 I C 2.530 178.779 176.117 0.219 0.000 1.111 61 I CA 1.492 62.983 61.300 0.318 0.000 1.382 61 I CB -0.201 37.917 38.000 0.196 0.000 1.060 61 I HN 0.764 nan 8.210 nan 0.000 0.418 62 E N 0.561 120.842 120.200 0.135 0.000 2.076 62 E HA -0.182 4.168 4.350 -0.000 0.000 0.190 62 E C 1.990 178.634 176.600 0.074 0.000 0.979 62 E CA 1.795 58.253 56.400 0.096 0.000 0.807 62 E CB 0.172 29.906 29.700 0.057 0.000 0.761 62 E HN 0.515 nan 8.360 nan 0.000 0.454 63 T N -4.108 110.482 114.554 0.059 0.000 3.001 63 T HA 0.296 4.646 4.350 -0.000 0.000 0.251 63 T C 1.391 176.109 174.700 0.030 0.000 1.040 63 T CA 0.541 62.652 62.100 0.020 0.000 0.985 63 T CB 0.796 69.664 68.868 0.001 0.000 1.011 63 T HN 0.306 nan 8.240 nan 0.000 0.509 64 G N 1.431 110.287 108.800 0.094 0.000 2.148 64 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.254 64 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.254 64 G C -0.199 174.725 174.900 0.041 0.000 0.981 64 G CA 0.047 45.219 45.100 0.121 0.000 0.670 64 G HN 0.581 nan 8.290 nan 0.000 0.528 65 E N -0.188 120.016 120.200 0.005 0.000 2.301 65 E HA 0.379 4.729 4.350 -0.000 0.000 0.275 65 E C 0.512 177.081 176.600 -0.053 0.000 1.030 65 E CA -0.616 55.772 56.400 -0.020 0.000 0.852 65 E CB 2.034 31.722 29.700 -0.019 0.000 1.060 65 E HN 0.409 nan 8.360 nan 0.000 0.401 66 V N 5.130 125.011 119.914 -0.055 0.000 2.403 66 V HA -0.043 4.077 4.120 -0.000 0.000 0.265 66 V C 0.921 176.973 176.094 -0.069 0.000 1.034 66 V CA 0.181 62.434 62.300 -0.079 0.000 1.036 66 V CB 0.218 32.007 31.823 -0.058 0.000 1.032 66 V HN 0.534 nan 8.190 nan 0.000 0.478 67 V N 5.485 125.347 119.914 -0.087 0.000 2.871 67 V HA 0.157 4.277 4.120 -0.000 0.000 0.256 67 V C 0.929 176.989 176.094 -0.056 0.000 1.082 67 V CA 1.392 63.653 62.300 -0.066 0.000 1.105 67 V CB -0.720 31.059 31.823 -0.072 0.000 0.713 67 V HN 0.978 nan 8.190 nan 0.000 0.473 68 E N -1.196 118.966 120.200 -0.063 0.000 2.537 68 E HA 0.490 4.840 4.350 -0.000 0.000 0.301 68 E C -0.740 175.832 176.600 -0.048 0.000 0.990 68 E CA 0.239 56.611 56.400 -0.047 0.000 0.828 68 E CB 1.654 31.329 29.700 -0.042 0.000 1.243 68 E HN 0.262 nan 8.360 nan 0.000 0.414 69 G N 1.536 110.316 108.800 -0.034 0.000 2.249 69 G HA2 0.363 4.323 3.960 -0.000 0.000 0.252 69 G HA3 0.363 4.323 3.960 -0.000 0.000 0.252 69 G C -0.085 174.803 174.900 -0.021 0.000 1.697 69 G CA -0.049 45.033 45.100 -0.029 0.000 0.916 69 G HN 0.587 nan 8.290 nan 0.000 0.725 70 A N 1.348 124.158 122.820 -0.015 0.000 2.021 70 A HA 0.355 4.675 4.320 -0.000 0.000 0.216 70 A C 1.370 178.949 177.584 -0.009 0.000 1.163 70 A CA 1.130 53.160 52.037 -0.011 0.000 0.676 70 A CB -0.016 18.979 19.000 -0.008 0.000 0.818 70 A HN 0.461 nan 8.150 nan 0.000 0.453 71 K N 0.724 121.118 120.400 -0.010 0.000 2.098 71 K HA 0.261 4.581 4.320 -0.000 0.000 0.257 71 K C -0.263 176.334 176.600 -0.006 0.000 0.999 71 K CA -0.467 55.816 56.287 -0.007 0.000 0.924 71 K CB 1.019 33.514 32.500 -0.007 0.000 1.028 71 K HN 0.265 nan 8.250 nan 0.000 0.466 72 K N 3.117 123.518 120.400 0.001 0.000 2.298 72 K HA 0.140 4.460 4.320 -0.000 0.000 0.280 72 K C -2.111 174.497 176.600 0.012 0.000 1.032 72 K CA -1.388 54.904 56.287 0.009 0.000 0.958 72 K CB 0.583 33.094 32.500 0.018 0.000 0.978 72 K HN 0.268 nan 8.250 nan 0.000 0.472 73 P HA -0.031 nan 4.420 nan 0.000 0.274 73 P C -0.642 176.690 177.300 0.054 0.000 1.246 73 P CA -0.406 62.708 63.100 0.023 0.000 0.795 73 P CB 1.085 32.793 31.700 0.013 0.000 1.006 74 S N 0.594 116.333 115.700 0.065 0.000 2.558 74 S HA -0.030 4.440 4.470 -0.000 0.000 0.291 74 S C 1.606 176.286 174.600 0.133 0.000 1.306 74 S CA 0.281 58.540 58.200 0.099 0.000 1.056 74 S CB -0.394 62.873 63.200 0.111 0.000 0.836 74 S HN 0.499 nan 8.310 nan 0.000 0.504 75 S N 2.463 118.251 115.700 0.147 0.000 2.500 75 S HA -0.056 4.414 4.470 -0.000 0.000 0.239 75 S C 0.729 175.447 174.600 0.196 0.000 0.989 75 S CA 0.820 59.116 58.200 0.159 0.000 0.951 75 S CB -0.189 63.104 63.200 0.156 0.000 0.759 75 S HN 0.787 nan 8.310 nan 0.000 0.523 76 D N 1.291 121.838 120.400 0.245 0.000 2.339 76 D HA 0.111 4.751 4.640 -0.000 0.000 0.217 76 D C 1.337 177.867 176.300 0.383 0.000 1.050 76 D CA 0.387 54.574 54.000 0.312 0.000 0.856 76 D CB -0.212 40.845 40.800 0.430 0.000 0.922 76 D HN 0.366 nan 8.370 nan 0.000 0.518 77 T N 1.527 116.259 114.554 0.296 0.000 2.685 77 T HA -0.151 4.199 4.350 -0.000 0.000 0.268 77 T C -0.786 174.130 174.700 0.361 0.000 1.034 77 T CA 1.211 63.514 62.100 0.338 0.000 1.149 77 T CB -0.990 68.052 68.868 0.291 0.000 0.860 77 T HN 0.235 nan 8.240 nan 0.000 0.449 78 P HA -0.050 nan 4.420 nan 0.000 0.216 78 P C 1.609 179.001 177.300 0.154 0.000 1.150 78 P CA 1.205 64.504 63.100 0.333 0.000 0.837 78 P CB -0.278 31.623 31.700 0.335 0.000 0.786 79 T N -1.778 112.787 114.554 0.018 0.000 2.708 79 T HA -0.182 4.168 4.350 -0.000 0.000 0.266 79 T C 1.627 176.106 174.700 -0.367 0.000 1.037 79 T CA 1.244 63.176 62.100 -0.280 0.000 1.146 79 T CB -1.065 67.587 68.868 -0.360 0.000 0.865 79 T HN 0.293 nan 8.240 nan 0.000 0.435 80 H N 0.839 119.768 119.070 -0.236 0.000 2.290 80 H HA -0.026 4.530 4.556 -0.000 0.000 0.298 80 H C 2.737 177.711 175.328 -0.592 0.000 1.087 80 H CA 1.694 57.500 56.048 -0.403 0.000 1.291 80 H CB -0.123 29.519 29.762 -0.200 0.000 1.369 80 H HN 0.223 nan 8.280 nan 0.000 0.492 81 R N 0.835 121.190 120.500 -0.241 0.000 2.094 81 R HA -0.145 4.195 4.340 -0.000 0.000 0.239 81 R C 2.465 178.653 176.300 -0.187 0.000 1.137 81 R CA 1.295 57.304 56.100 -0.152 0.000 0.943 81 R CB -0.384 30.093 30.300 0.295 0.000 0.850 81 R HN 0.200 nan 8.270 nan 0.000 0.433 82 L N 1.370 122.363 121.223 -0.382 0.000 2.013 82 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 82 L C 2.137 178.572 176.870 -0.726 0.000 1.073 82 L CA 1.818 56.179 54.840 -0.798 0.000 0.753 82 L CB -0.934 40.328 42.059 -1.327 0.000 0.890 82 L HN 0.392 nan 8.230 nan 0.000 0.432 83 L N -1.491 119.257 121.223 -0.792 0.000 2.083 83 L HA -0.284 4.056 4.340 -0.000 0.000 0.209 83 L C 2.623 179.035 176.870 -0.765 0.000 1.083 83 L CA 1.185 55.441 54.840 -0.974 0.000 0.752 83 L CB -0.765 40.723 42.059 -0.953 0.000 0.899 83 L HN 0.222 nan 8.230 nan 0.000 0.433 84 Y N 0.490 120.513 120.300 -0.463 0.000 2.181 84 Y HA -0.249 4.301 4.550 -0.000 0.000 0.288 84 Y C 2.812 178.556 175.900 -0.260 0.000 1.146 84 Y CA 1.117 59.030 58.100 -0.312 0.000 1.164 84 Y CB -0.584 37.706 38.460 -0.283 0.000 0.982 84 Y HN 0.242 nan 8.280 nan 0.000 0.515 85 Q N -0.757 118.972 119.800 -0.119 0.000 2.079 85 Q HA -0.149 4.190 4.340 -0.000 0.000 0.200 85 Q C 2.572 178.450 176.000 -0.203 0.000 0.974 85 Q CA 1.370 57.108 55.803 -0.108 0.000 0.840 85 Q CB -0.399 28.297 28.738 -0.071 0.000 0.898 85 Q HN 0.482 nan 8.270 nan 0.000 0.430 86 A N 0.804 123.364 122.820 -0.434 0.000 1.898 86 A HA -0.080 4.240 4.320 -0.000 0.000 0.216 86 A C 0.448 177.803 177.584 -0.380 0.000 1.181 86 A CA 0.885 52.585 52.037 -0.561 0.000 0.620 86 A CB -0.091 18.279 19.000 -1.049 0.000 0.819 86 A HN 0.236 nan 8.150 nan 0.000 0.442 87 F N -0.558 119.210 119.950 -0.304 0.000 2.291 87 F HA 0.406 4.933 4.527 -0.000 0.000 0.368 87 F C -2.012 173.693 175.800 -0.157 0.000 1.085 87 F CA -3.097 54.732 58.000 -0.284 0.000 1.165 87 F CB 0.709 39.397 39.000 -0.521 0.000 1.429 87 F HN 0.036 nan 8.300 nan 0.000 0.503 88 P HA -0.173 nan 4.420 nan 0.000 0.216 88 P C 1.576 178.923 177.300 0.078 0.000 1.150 88 P CA 1.591 64.730 63.100 0.066 0.000 0.837 88 P CB 0.201 31.931 31.700 0.051 0.000 0.786 89 S N -0.862 114.886 115.700 0.079 0.000 2.607 89 S HA 0.005 4.475 4.470 -0.000 0.000 0.224 89 S C 0.850 175.515 174.600 0.109 0.000 0.969 89 S CA -0.365 57.885 58.200 0.083 0.000 0.927 89 S CB -1.433 61.812 63.200 0.077 0.000 0.772 89 S HN 0.227 nan 8.310 nan 0.000 0.533 90 I N -2.425 118.215 120.570 0.117 0.000 2.428 90 I HA 0.821 4.991 4.170 -0.000 0.000 0.296 90 I C 0.844 177.110 176.117 0.248 0.000 0.985 90 I CA -0.835 60.566 61.300 0.168 0.000 1.260 90 I CB 1.538 39.563 38.000 0.041 0.000 1.389 90 I HN 0.016 nan 8.210 nan 0.000 0.484 91 G N 3.521 112.478 108.800 0.261 0.000 3.079 91 G HA2 0.572 4.531 3.960 -0.000 0.000 0.233 91 G HA3 0.572 4.531 3.960 -0.000 0.000 0.233 91 G C 0.289 175.383 174.900 0.323 0.000 1.062 91 G CA 0.162 45.405 45.100 0.238 0.000 0.809 91 G HN 1.016 nan 8.290 nan 0.000 0.535 92 G N -0.190 108.841 108.800 0.385 0.000 2.718 92 G HA2 0.570 4.530 3.960 -0.000 0.000 0.295 92 G HA3 0.570 4.530 3.960 -0.000 0.000 0.295 92 G C -1.738 173.377 174.900 0.358 0.000 1.421 92 G CA -0.640 44.690 45.100 0.383 0.000 0.902 92 G HN 0.121 nan 8.290 nan 0.000 0.501 93 I N 0.769 121.552 120.570 0.355 0.000 2.533 93 I HA 0.468 4.638 4.170 -0.000 0.000 0.290 93 I C -0.665 175.665 176.117 0.355 0.000 1.056 93 I CA -1.126 60.352 61.300 0.296 0.000 1.057 93 I CB 2.509 40.534 38.000 0.042 0.000 1.240 93 I HN 0.180 nan 8.210 nan 0.000 0.423 94 V N 4.437 124.528 119.914 0.294 0.000 2.555 94 V HA 0.446 4.566 4.120 -0.000 0.000 0.302 94 V C -1.052 175.150 176.094 0.180 0.000 1.038 94 V CA -0.636 61.809 62.300 0.243 0.000 0.887 94 V CB 1.893 33.807 31.823 0.152 0.000 0.991 94 V HN 0.685 nan 8.190 nan 0.000 0.434 95 H N 2.681 121.747 119.070 -0.006 0.000 2.689 95 H HA 0.783 5.339 4.556 -0.000 0.000 0.346 95 H C -0.372 174.864 175.328 -0.152 0.000 1.037 95 H CA 0.121 55.963 56.048 -0.343 0.000 1.234 95 H CB 1.876 31.329 29.762 -0.515 0.000 1.572 95 H HN 0.872 nan 8.280 nan 0.000 0.524 96 T N 0.780 114.965 114.554 -0.615 0.000 2.754 96 T HA 0.322 4.672 4.350 -0.000 0.000 0.296 96 T C -0.434 174.135 174.700 -0.220 0.000 1.205 96 T CA -0.862 61.018 62.100 -0.366 0.000 1.009 96 T CB 1.321 70.137 68.868 -0.086 0.000 1.368 96 T HN 0.799 nan 8.240 nan 0.000 0.509 97 H N 0.802 119.763 119.070 -0.181 0.000 2.505 97 H HA 0.364 4.920 4.556 -0.000 0.000 0.260 97 H C 0.462 175.798 175.328 0.013 0.000 1.168 97 H CA -0.668 55.315 56.048 -0.108 0.000 0.945 97 H CB 0.291 29.974 29.762 -0.131 0.000 1.800 97 H HN 0.778 nan 8.280 nan 0.000 0.586 98 S N 0.392 116.158 115.700 0.110 0.000 2.626 98 S HA -0.076 4.394 4.470 -0.000 0.000 0.303 98 S C 1.377 176.028 174.600 0.085 0.000 1.256 98 S CA -0.344 57.922 58.200 0.109 0.000 1.069 98 S CB 1.272 64.522 63.200 0.083 0.000 0.807 98 S HN 0.507 nan 8.310 nan 0.000 0.500 99 R N 2.341 122.879 120.500 0.063 0.000 2.168 99 R HA -0.244 4.096 4.340 -0.000 0.000 0.242 99 R C 1.917 178.101 176.300 -0.194 0.000 1.123 99 R CA 2.796 58.839 56.100 -0.095 0.000 0.928 99 R CB -0.749 29.422 30.300 -0.216 0.000 0.873 99 R HN 0.890 nan 8.270 nan 0.000 0.434 100 H N -1.198 117.970 119.070 0.163 0.000 2.428 100 H HA 0.099 4.655 4.556 -0.000 0.000 0.296 100 H C 1.843 177.317 175.328 0.244 0.000 1.062 100 H CA 1.130 57.297 56.048 0.198 0.000 1.350 100 H CB -0.089 29.845 29.762 0.287 0.000 1.403 100 H HN 0.362 nan 8.280 nan 0.000 0.533 101 A N 0.099 123.056 122.820 0.228 0.000 1.968 101 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 101 A C 2.224 179.883 177.584 0.125 0.000 1.169 101 A CA 1.765 53.889 52.037 0.145 0.000 0.638 101 A CB -0.716 18.296 19.000 0.019 0.000 0.812 101 A HN 0.386 nan 8.150 nan 0.000 0.446 102 T N 0.199 114.786 114.554 0.054 0.000 2.904 102 T HA -0.009 4.340 4.350 -0.000 0.000 0.267 102 T C 1.721 176.410 174.700 -0.018 0.000 1.059 102 T CA 1.200 63.289 62.100 -0.018 0.000 1.137 102 T CB -0.334 68.490 68.868 -0.073 0.000 0.879 102 T HN 0.423 nan 8.240 nan 0.000 0.467 103 I N -0.597 119.968 120.570 -0.009 0.000 2.226 103 I HA -0.163 4.007 4.170 -0.000 0.000 0.245 103 I C 2.148 178.195 176.117 -0.118 0.000 1.100 103 I CA 1.368 62.610 61.300 -0.098 0.000 1.374 103 I CB -0.222 37.686 38.000 -0.153 0.000 1.057 103 I HN 0.324 nan 8.210 nan 0.000 0.413 104 W N 0.619 121.859 121.300 -0.100 0.000 2.358 104 W HA -0.148 4.512 4.660 -0.000 0.000 0.303 104 W C 2.774 179.213 176.519 -0.134 0.000 1.208 104 W CA 1.472 58.750 57.345 -0.112 0.000 1.274 104 W CB -0.646 28.753 29.460 -0.100 0.000 1.138 104 W HN 0.064 nan 8.180 nan 0.000 0.515 105 A N -0.007 122.878 122.820 0.108 0.000 1.883 105 A HA -0.295 4.025 4.320 -0.000 0.000 0.217 105 A C 1.863 179.378 177.584 -0.115 0.000 1.186 105 A CA 1.994 54.030 52.037 -0.001 0.000 0.624 105 A CB -0.940 18.066 19.000 0.010 0.000 0.822 105 A HN 0.437 nan 8.150 nan 0.000 0.444 106 Q N -1.027 118.716 119.800 -0.095 0.000 2.167 106 Q HA -0.036 4.304 4.340 -0.000 0.000 0.202 106 Q C 2.193 178.093 176.000 -0.167 0.000 0.970 106 Q CA 1.117 56.852 55.803 -0.114 0.000 0.855 106 Q CB -0.297 28.389 28.738 -0.087 0.000 0.911 106 Q HN 0.700 nan 8.270 nan 0.000 0.438 107 A N 0.009 122.721 122.820 -0.179 0.000 2.167 107 A HA 0.188 4.508 4.320 -0.000 0.000 0.214 107 A C 1.542 178.999 177.584 -0.212 0.000 1.151 107 A CA 0.830 52.755 52.037 -0.187 0.000 0.735 107 A CB -0.397 18.456 19.000 -0.245 0.000 0.802 107 A HN 0.450 nan 8.150 nan 0.000 0.467 108 G N -1.019 107.568 108.800 -0.355 0.000 2.198 108 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.260 108 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.260 108 G C -0.074 174.763 174.900 -0.106 0.000 1.025 108 G CA 0.537 45.320 45.100 -0.528 0.000 0.769 108 G HN 0.658 nan 8.290 nan 0.000 0.507 109 Q N -0.252 119.556 119.800 0.013 0.000 2.345 109 Q HA 0.630 4.970 4.340 -0.000 0.000 0.268 109 Q C -0.170 175.974 176.000 0.240 0.000 1.054 109 Q CA -0.593 55.303 55.803 0.155 0.000 0.835 109 Q CB 1.785 30.642 28.738 0.199 0.000 1.339 109 Q HN 0.229 nan 8.270 nan 0.000 0.447 110 S N 1.420 117.202 115.700 0.137 0.000 2.562 110 S HA 0.376 4.846 4.470 -0.000 0.000 0.275 110 S C 0.053 174.561 174.600 -0.153 0.000 1.281 110 S CA -0.551 57.643 58.200 -0.009 0.000 1.045 110 S CB 0.401 63.575 63.200 -0.043 0.000 0.962 110 S HN 0.383 nan 8.310 nan 0.000 0.503 111 I N 5.371 125.674 120.570 -0.446 0.000 2.308 111 I HA 0.215 4.385 4.170 -0.000 0.000 0.293 111 I C -1.931 173.978 176.117 -0.346 0.000 1.078 111 I CA -1.997 58.821 61.300 -0.803 0.000 1.292 111 I CB 0.603 38.026 38.000 -0.963 0.000 1.423 111 I HN 0.309 nan 8.210 nan 0.000 0.493 112 P HA 0.137 nan 4.420 nan 0.000 0.278 112 P C -0.652 176.517 177.300 -0.219 0.000 1.238 112 P CA -0.456 62.544 63.100 -0.167 0.000 0.794 112 P CB 1.258 32.902 31.700 -0.094 0.000 0.955 113 A N 2.723 125.302 122.820 -0.401 0.000 2.410 113 A HA 0.362 4.682 4.320 -0.000 0.000 0.292 113 A C 1.185 178.591 177.584 -0.297 0.000 1.232 113 A CA 0.118 51.725 52.037 -0.717 0.000 0.893 113 A CB -0.784 17.749 19.000 -0.779 0.000 1.131 113 A HN 0.624 nan 8.150 nan 0.000 0.530 114 T N -0.332 114.121 114.554 -0.168 0.000 3.043 114 T HA 0.518 4.868 4.350 -0.000 0.000 0.272 114 T C 0.584 175.265 174.700 -0.033 0.000 0.990 114 T CA 0.357 62.416 62.100 -0.069 0.000 0.897 114 T CB 0.220 69.076 68.868 -0.019 0.000 1.111 114 T HN 1.219 nan 8.240 nan 0.000 0.529 115 G N 0.526 109.308 108.800 -0.030 0.000 2.690 115 G HA2 0.455 4.415 3.960 -0.000 0.000 0.291 115 G HA3 0.455 4.415 3.960 -0.000 0.000 0.291 115 G C 0.596 175.481 174.900 -0.024 0.000 1.403 115 G CA -0.024 45.071 45.100 -0.007 0.000 0.864 115 G HN 0.082 nan 8.290 nan 0.000 0.480 116 T N -2.601 111.883 114.554 -0.116 0.000 2.915 116 T HA -0.082 4.268 4.350 -0.000 0.000 0.269 116 T C 2.159 176.786 174.700 -0.121 0.000 1.071 116 T CA 2.279 64.176 62.100 -0.337 0.000 1.132 116 T CB -0.428 67.986 68.868 -0.757 0.000 0.878 116 T HN 0.346 nan 8.240 nan 0.000 0.479 117 T N 1.056 115.619 114.554 0.014 0.000 2.684 117 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 117 T C 1.629 176.496 174.700 0.279 0.000 1.036 117 T CA 1.897 64.075 62.100 0.130 0.000 1.148 117 T CB -0.596 68.330 68.868 0.096 0.000 0.863 117 T HN 0.784 nan 8.240 nan 0.000 0.436 118 H N 0.514 119.669 119.070 0.142 0.000 2.326 118 H HA 0.058 4.614 4.556 -0.000 0.000 0.301 118 H C 2.378 177.894 175.328 0.314 0.000 1.081 118 H CA 1.047 57.235 56.048 0.234 0.000 1.334 118 H CB -0.190 29.630 29.762 0.096 0.000 1.385 118 H HN 0.337 nan 8.280 nan 0.000 0.504 119 A N 0.861 123.913 122.820 0.387 0.000 1.978 119 A HA -0.223 4.097 4.320 -0.000 0.000 0.220 119 A C 2.059 179.884 177.584 0.403 0.000 1.170 119 A CA 1.705 53.955 52.037 0.355 0.000 0.636 119 A CB -0.403 18.724 19.000 0.212 0.000 0.810 119 A HN 0.568 nan 8.150 nan 0.000 0.448 120 N N -1.765 117.123 118.700 0.314 0.000 2.381 120 N HA -0.096 4.644 4.740 -0.000 0.000 0.182 120 N C 0.715 176.177 175.510 -0.081 0.000 1.025 120 N CA 1.374 54.503 53.050 0.132 0.000 0.888 120 N CB -0.255 38.297 38.487 0.108 0.000 0.965 120 N HN 0.717 nan 8.380 nan 0.000 0.438 121 Y N -1.967 118.414 120.300 0.135 0.000 2.452 121 Y HA 0.321 4.871 4.550 -0.000 0.000 0.262 121 Y C -0.312 175.370 175.900 -0.363 0.000 1.089 121 Y CA -0.346 57.660 58.100 -0.158 0.000 1.262 121 Y CB 0.557 38.757 38.460 -0.433 0.000 1.236 121 Y HN -0.204 nan 8.280 nan 0.000 0.512 122 F N -0.797 119.421 119.950 0.448 0.000 2.499 122 F HA 0.289 4.816 4.527 -0.000 0.000 0.333 122 F C -0.653 175.288 175.800 0.235 0.000 1.138 122 F CA -1.534 56.624 58.000 0.264 0.000 0.945 122 F CB 0.788 39.839 39.000 0.085 0.000 1.181 122 F HN -0.196 nan 8.300 nan 0.000 0.435 123 Y N 3.528 123.677 120.300 -0.252 0.000 2.603 123 Y HA 0.504 5.054 4.550 -0.000 0.000 0.341 123 Y C 0.547 176.326 175.900 -0.202 0.000 1.272 123 Y CA 0.074 57.867 58.100 -0.513 0.000 1.891 123 Y CB -0.448 37.304 38.460 -1.180 0.000 1.910 123 Y HN 0.776 nan 8.280 nan 0.000 0.432 124 G N 1.122 109.885 108.800 -0.063 0.000 2.362 124 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.517 124 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.517 124 G C -0.656 174.198 174.900 -0.077 0.000 1.256 124 G CA -0.703 44.280 45.100 -0.195 0.000 1.027 124 G HN 0.292 nan 8.290 nan 0.000 0.491 125 T N 0.897 115.362 114.554 -0.148 0.000 2.908 125 T HA 0.355 4.705 4.350 -0.000 0.000 0.301 125 T C 0.964 175.601 174.700 -0.105 0.000 1.019 125 T CA 0.546 62.574 62.100 -0.120 0.000 1.152 125 T CB 0.102 68.884 68.868 -0.144 0.000 0.966 125 T HN 0.528 nan 8.240 nan 0.000 0.540 126 I N 7.605 128.099 120.570 -0.126 0.000 2.363 126 I HA 0.194 4.364 4.170 -0.000 0.000 0.292 126 I C -1.604 174.389 176.117 -0.206 0.000 1.075 126 I CA -2.220 58.931 61.300 -0.247 0.000 1.333 126 I CB 0.709 38.405 38.000 -0.507 0.000 1.415 126 I HN 0.364 nan 8.210 nan 0.000 0.502 127 P HA 0.002 nan 4.420 nan 0.000 0.275 127 P C -0.763 176.521 177.300 -0.027 0.000 1.227 127 P CA -0.356 62.673 63.100 -0.118 0.000 0.781 127 P CB 1.409 32.989 31.700 -0.200 0.000 0.906 128 C N 3.899 123.204 119.300 0.009 0.000 2.351 128 C HA 0.548 5.008 4.460 -0.000 0.000 0.326 128 C C 1.013 176.068 174.990 0.107 0.000 1.272 128 C CA 0.038 59.094 59.018 0.064 0.000 1.650 128 C CB 0.305 28.078 27.740 0.055 0.000 2.257 128 C HN 0.795 nan 8.230 nan 0.000 0.505 129 T N 3.416 118.062 114.554 0.154 0.000 2.766 129 T HA 0.350 4.700 4.350 -0.000 0.000 0.295 129 T C 0.376 175.194 174.700 0.196 0.000 1.024 129 T CA -0.424 61.773 62.100 0.161 0.000 1.018 129 T CB 0.393 69.357 68.868 0.161 0.000 1.002 129 T HN 0.992 nan 8.240 nan 0.000 0.532 130 R N 0.640 121.216 120.500 0.127 0.000 2.649 130 R HA 0.396 4.736 4.340 -0.000 0.000 0.270 130 R C -0.171 176.129 176.300 0.000 0.000 1.105 130 R CA -0.956 55.189 56.100 0.076 0.000 1.193 130 R CB 0.413 30.731 30.300 0.031 0.000 1.120 130 R HN 0.566 nan 8.270 nan 0.000 0.561 131 K N 0.880 121.154 120.400 -0.211 0.000 2.355 131 K HA 0.074 4.394 4.320 -0.000 0.000 0.270 131 K C 0.090 176.641 176.600 -0.081 0.000 1.003 131 K CA 0.056 56.167 56.287 -0.293 0.000 0.957 131 K CB 0.651 32.897 32.500 -0.423 0.000 0.939 131 K HN 0.424 nan 8.250 nan 0.000 0.482 132 M N 1.511 121.103 119.600 -0.014 0.000 2.241 132 M HA 0.048 4.528 4.480 -0.000 0.000 0.335 132 M C 0.721 177.026 176.300 0.008 0.000 1.122 132 M CA -0.213 55.107 55.300 0.033 0.000 1.164 132 M CB 0.985 33.650 32.600 0.108 0.000 1.459 132 M HN 0.688 nan 8.290 nan 0.000 0.461 133 T N -2.629 111.935 114.554 0.017 0.000 2.849 133 T HA 0.137 4.487 4.350 -0.000 0.000 0.284 133 T C 0.663 175.368 174.700 0.008 0.000 1.004 133 T CA -0.914 61.188 62.100 0.005 0.000 1.021 133 T CB 0.755 69.629 68.868 0.009 0.000 1.013 133 T HN 0.585 nan 8.240 nan 0.000 0.527 134 D N 0.929 121.326 120.400 -0.005 0.000 2.149 134 D HA -0.111 4.529 4.640 -0.000 0.000 0.198 134 D C 2.274 178.573 176.300 -0.001 0.000 0.990 134 D CA 1.617 55.610 54.000 -0.011 0.000 0.839 134 D CB -0.545 40.246 40.800 -0.015 0.000 0.948 134 D HN 0.750 nan 8.370 nan 0.000 0.460 135 A N 1.137 123.964 122.820 0.011 0.000 1.873 135 A HA -0.191 4.129 4.320 -0.000 0.000 0.215 135 A C 2.119 179.729 177.584 0.043 0.000 1.186 135 A CA 1.363 53.413 52.037 0.021 0.000 0.616 135 A CB -0.495 18.517 19.000 0.021 0.000 0.823 135 A HN 0.171 nan 8.150 nan 0.000 0.442 136 E N -0.256 119.979 120.200 0.057 0.000 2.058 136 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 136 E C 1.885 178.574 176.600 0.149 0.000 0.997 136 E CA 1.387 57.846 56.400 0.099 0.000 0.801 136 E CB -0.318 29.438 29.700 0.093 0.000 0.746 136 E HN 0.698 nan 8.360 nan 0.000 0.450 137 I N 1.452 122.084 120.570 0.103 0.000 2.226 137 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 137 I C 1.601 177.688 176.117 -0.049 0.000 1.100 137 I CA 0.792 62.108 61.300 0.027 0.000 1.374 137 I CB -0.188 37.751 38.000 -0.102 0.000 1.057 137 I HN 0.058 nan 8.210 nan 0.000 0.413 138 N N 0.850 119.539 118.700 -0.018 0.000 2.398 138 N HA 0.056 4.795 4.740 -0.000 0.000 0.188 138 N C 0.839 176.365 175.510 0.028 0.000 1.122 138 N CA 0.405 53.444 53.050 -0.018 0.000 0.866 138 N CB 0.309 38.783 38.487 -0.022 0.000 0.970 138 N HN 0.362 nan 8.380 nan 0.000 0.462 139 G N 0.258 109.099 108.800 0.069 0.000 3.182 139 G HA2 0.080 4.040 3.960 -0.000 0.000 0.167 139 G HA3 0.080 4.040 3.960 -0.000 0.000 0.167 139 G C 0.001 174.971 174.900 0.117 0.000 1.537 139 G CA -0.189 44.959 45.100 0.079 0.000 1.046 139 G HN -0.010 nan 8.290 nan 0.000 0.580 140 E N 0.852 121.132 120.200 0.133 0.000 1.892 140 E HA 0.135 4.485 4.350 -0.000 0.000 0.271 140 E C 0.513 177.261 176.600 0.246 0.000 1.146 140 E CA -0.625 55.870 56.400 0.159 0.000 1.096 140 E CB 0.264 30.026 29.700 0.104 0.000 1.155 140 E HN 0.449 nan 8.360 nan 0.000 0.458 141 Y N 3.044 123.400 120.300 0.093 0.000 2.002 141 Y HA -0.373 4.177 4.550 -0.000 0.000 0.268 141 Y C 1.514 177.475 175.900 0.101 0.000 1.177 141 Y CA 2.521 60.671 58.100 0.083 0.000 1.111 141 Y CB 0.064 38.560 38.460 0.060 0.000 0.952 141 Y HN 0.294 nan 8.280 nan 0.000 0.491 142 E N -0.549 119.609 120.200 -0.070 0.000 2.085 142 E HA -0.245 4.105 4.350 -0.000 0.000 0.194 142 E C 2.141 178.701 176.600 -0.066 0.000 0.994 142 E CA 1.523 57.824 56.400 -0.165 0.000 0.801 142 E CB -0.926 28.787 29.700 0.021 0.000 0.743 142 E HN 0.733 nan 8.360 nan 0.000 0.453 143 W N 1.388 122.626 121.300 -0.103 0.000 2.381 143 W HA -0.186 4.474 4.660 -0.000 0.000 0.301 143 W C 1.667 178.111 176.519 -0.126 0.000 1.205 143 W CA 1.574 58.857 57.345 -0.103 0.000 1.285 143 W CB -0.007 29.423 29.460 -0.049 0.000 1.133 143 W HN 0.097 nan 8.180 nan 0.000 0.521 144 E N -0.024 120.226 120.200 0.083 0.000 2.153 144 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 144 E C 2.150 178.673 176.600 -0.129 0.000 0.988 144 E CA 2.189 58.592 56.400 0.006 0.000 0.811 144 E CB -0.537 29.236 29.700 0.121 0.000 0.746 144 E HN 0.010 nan 8.360 nan 0.000 0.466 145 T N -0.852 113.579 114.554 -0.204 0.000 2.746 145 T HA -0.130 4.220 4.350 -0.000 0.000 0.267 145 T C 1.702 176.182 174.700 -0.366 0.000 1.039 145 T CA 1.304 63.246 62.100 -0.263 0.000 1.142 145 T CB -0.612 68.038 68.868 -0.364 0.000 0.866 145 T HN 0.405 nan 8.240 nan 0.000 0.444 146 G N 1.930 110.440 108.800 -0.484 0.000 2.421 146 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.216 146 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.216 146 G C 1.662 176.235 174.900 -0.545 0.000 1.171 146 G CA 0.521 45.244 45.100 -0.628 0.000 0.775 146 G HN 0.389 nan 8.290 nan 0.000 0.543 147 N N 0.502 118.908 118.700 -0.490 0.000 2.149 147 N HA -0.113 4.627 4.740 -0.000 0.000 0.188 147 N C 2.328 177.720 175.510 -0.197 0.000 1.019 147 N CA 1.224 54.069 53.050 -0.341 0.000 0.857 147 N CB -0.415 37.937 38.487 -0.225 0.000 0.997 147 N HN 0.203 nan 8.380 nan 0.000 0.426 148 V N 1.674 121.499 119.914 -0.148 0.000 2.427 148 V HA -0.145 3.975 4.120 -0.000 0.000 0.248 148 V C 2.293 178.377 176.094 -0.018 0.000 1.051 148 V CA 1.025 63.293 62.300 -0.054 0.000 1.048 148 V CB -0.332 31.480 31.823 -0.018 0.000 0.666 148 V HN 0.225 nan 8.190 nan 0.000 0.456 149 I N -0.185 120.332 120.570 -0.088 0.000 2.163 149 I HA -0.195 3.975 4.170 -0.000 0.000 0.240 149 I C 2.385 178.546 176.117 0.073 0.000 1.081 149 I CA 1.336 62.637 61.300 0.001 0.000 1.353 149 I CB -0.389 37.507 38.000 -0.175 0.000 1.054 149 I HN 0.157 nan 8.210 nan 0.000 0.407 150 V N 0.829 120.666 119.914 -0.129 0.000 2.343 150 V HA -0.305 3.815 4.120 -0.000 0.000 0.247 150 V C 2.480 178.626 176.094 0.087 0.000 1.051 150 V CA 2.199 64.449 62.300 -0.084 0.000 1.036 150 V CB -0.813 30.804 31.823 -0.343 0.000 0.654 150 V HN 0.528 nan 8.190 nan 0.000 0.451 151 E N 0.303 120.523 120.200 0.034 0.000 2.077 151 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 151 E C 2.186 178.861 176.600 0.125 0.000 0.989 151 E CA 1.916 58.352 56.400 0.060 0.000 0.800 151 E CB -0.187 29.527 29.700 0.023 0.000 0.746 151 E HN 0.628 nan 8.360 nan 0.000 0.452 152 T N 0.527 115.187 114.554 0.176 0.000 2.665 152 T HA -0.173 4.177 4.350 -0.000 0.000 0.268 152 T C 1.429 176.251 174.700 0.204 0.000 1.035 152 T CA 1.641 63.854 62.100 0.189 0.000 1.151 152 T CB -0.427 68.591 68.868 0.251 0.000 0.862 152 T HN 0.171 nan 8.240 nan 0.000 0.438 153 F N 1.437 121.436 119.950 0.081 0.000 2.146 153 F HA 0.025 4.552 4.527 -0.000 0.000 0.298 153 F C 2.489 178.321 175.800 0.053 0.000 1.096 153 F CA 0.719 58.766 58.000 0.079 0.000 1.275 153 F CB -0.542 38.535 39.000 0.128 0.000 1.008 153 F HN 0.250 nan 8.300 nan 0.000 0.480 154 E N 0.040 120.384 120.200 0.241 0.000 2.046 154 E HA -0.158 4.192 4.350 -0.000 0.000 0.190 154 E C 2.205 178.849 176.600 0.073 0.000 0.982 154 E CA 0.898 57.378 56.400 0.134 0.000 0.800 154 E CB -0.076 29.686 29.700 0.103 0.000 0.756 154 E HN 0.265 nan 8.360 nan 0.000 0.449 155 K N 0.795 121.232 120.400 0.062 0.000 2.063 155 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 155 K C 1.897 178.502 176.600 0.008 0.000 1.048 155 K CA 1.211 57.517 56.287 0.031 0.000 0.928 155 K CB -0.177 32.340 32.500 0.029 0.000 0.713 155 K HN 0.244 nan 8.250 nan 0.000 0.442 156 Q N -0.253 119.542 119.800 -0.008 0.000 2.365 156 Q HA 0.096 4.436 4.340 -0.000 0.000 0.203 156 Q C 0.362 176.326 176.000 -0.060 0.000 0.929 156 Q CA 0.186 55.958 55.803 -0.052 0.000 0.948 156 Q CB 0.481 29.159 28.738 -0.101 0.000 1.043 156 Q HN 0.467 nan 8.270 nan 0.000 0.505 157 G N 2.590 111.379 108.800 -0.020 0.000 2.356 157 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.296 157 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.296 157 G C -0.118 174.760 174.900 -0.037 0.000 1.022 157 G CA 0.318 45.411 45.100 -0.011 0.000 0.961 157 G HN 0.509 nan 8.290 nan 0.000 0.510 158 I N -0.512 120.026 120.570 -0.053 0.000 2.377 158 I HA 0.492 4.662 4.170 -0.000 0.000 0.293 158 I C -0.505 175.655 176.117 0.072 0.000 0.987 158 I CA -1.082 60.156 61.300 -0.102 0.000 1.185 158 I CB 1.218 38.984 38.000 -0.390 0.000 1.341 158 I HN 0.031 nan 8.210 nan 0.000 0.455 159 D N 6.035 126.474 120.400 0.066 0.000 2.325 159 D HA 0.243 4.883 4.640 -0.000 0.000 0.251 159 D C 0.915 177.306 176.300 0.151 0.000 1.196 159 D CA 0.106 54.166 54.000 0.100 0.000 0.866 159 D CB 1.949 42.791 40.800 0.071 0.000 1.101 159 D HN 0.702 nan 8.370 nan 0.000 0.476 160 A N 3.902 126.756 122.820 0.056 0.000 2.070 160 A HA -0.043 4.277 4.320 -0.000 0.000 0.220 160 A C 1.963 179.628 177.584 0.135 0.000 1.159 160 A CA 1.617 53.611 52.037 -0.072 0.000 0.656 160 A CB -0.315 17.916 19.000 -1.281 0.000 0.800 160 A HN 0.627 nan 8.150 nan 0.000 0.453 161 A N -1.198 121.672 122.820 0.084 0.000 2.167 161 A HA -0.007 4.313 4.320 -0.000 0.000 0.214 161 A C 1.855 179.538 177.584 0.164 0.000 1.151 161 A CA 1.164 53.283 52.037 0.137 0.000 0.735 161 A CB -0.194 18.865 19.000 0.098 0.000 0.802 161 A HN 0.643 nan 8.150 nan 0.000 0.467 162 Q N -2.379 117.498 119.800 0.129 0.000 2.246 162 Q HA 0.331 4.671 4.340 -0.000 0.000 0.222 162 Q C -0.284 175.722 176.000 0.010 0.000 0.851 162 Q CA 0.043 55.863 55.803 0.027 0.000 0.945 162 Q CB 0.692 29.391 28.738 -0.065 0.000 1.122 162 Q HN 0.482 nan 8.270 nan 0.000 0.508 163 M N 1.696 121.396 119.600 0.168 0.000 1.949 163 M HA 0.253 4.733 4.480 -0.000 0.000 0.234 163 M C -2.543 173.896 176.300 0.232 0.000 0.855 163 M CA -2.125 53.320 55.300 0.241 0.000 0.800 163 M CB 1.529 34.253 32.600 0.207 0.000 1.697 163 M HN -0.279 nan 8.290 nan 0.000 0.357 164 P HA 0.282 nan 4.420 nan 0.000 0.254 164 P C 0.007 176.769 177.300 -0.898 0.000 1.631 164 P CA 0.443 63.142 63.100 -0.668 0.000 0.861 164 P CB -0.212 31.286 31.700 -0.337 0.000 1.663 165 G N -1.562 106.876 108.800 -0.603 0.000 2.673 165 G HA2 0.503 4.463 3.960 -0.000 0.000 0.292 165 G HA3 0.503 4.463 3.960 -0.000 0.000 0.292 165 G C -2.218 172.583 174.900 -0.164 0.000 1.450 165 G CA -0.438 44.398 45.100 -0.441 0.000 0.837 165 G HN 0.079 nan 8.290 nan 0.000 0.505 166 V N 0.584 120.473 119.914 -0.041 0.000 3.167 166 V HA 0.691 4.811 4.120 -0.000 0.000 0.293 166 V C -1.550 174.626 176.094 0.137 0.000 1.379 166 V CA -0.861 61.545 62.300 0.177 0.000 1.019 166 V CB 2.061 34.185 31.823 0.501 0.000 1.115 166 V HN 0.792 nan 8.190 nan 0.000 0.442 167 L N 5.126 126.416 121.223 0.111 0.000 2.313 167 L HA 0.638 4.978 4.340 -0.000 0.000 0.283 167 L C -0.651 176.313 176.870 0.156 0.000 1.013 167 L CA -0.985 53.915 54.840 0.100 0.000 0.816 167 L CB 1.910 43.992 42.059 0.038 0.000 1.236 167 L HN 0.419 nan 8.230 nan 0.000 0.419 168 V N 2.942 122.969 119.914 0.188 0.000 2.348 168 V HA 0.127 4.247 4.120 -0.000 0.000 0.270 168 V C 0.494 176.734 176.094 0.243 0.000 1.037 168 V CA -0.574 61.864 62.300 0.230 0.000 0.872 168 V CB 0.652 32.648 31.823 0.288 0.000 1.002 168 V HN 0.604 nan 8.190 nan 0.000 0.464 169 H N 4.333 123.485 119.070 0.138 0.000 3.193 169 H HA -0.102 4.454 4.556 -0.000 0.000 0.306 169 H C 1.324 176.726 175.328 0.124 0.000 0.960 169 H CA 1.567 57.682 56.048 0.111 0.000 1.375 169 H CB 0.500 30.315 29.762 0.088 0.000 1.321 169 H HN 0.990 nan 8.280 nan 0.000 0.578 170 S N 1.591 117.390 115.700 0.165 0.000 3.143 170 S HA -0.302 4.168 4.470 -0.000 0.000 0.291 170 S C 0.972 175.660 174.600 0.147 0.000 1.294 170 S CA 1.666 59.963 58.200 0.162 0.000 1.115 170 S CB -1.513 61.841 63.200 0.257 0.000 1.318 170 S HN 0.962 nan 8.310 nan 0.000 0.685 171 H N -0.318 118.771 119.070 0.031 0.000 3.022 171 H HA 0.530 5.086 4.556 -0.000 0.000 0.180 171 H C 0.880 176.098 175.328 -0.183 0.000 1.111 171 H CA 0.450 56.485 56.048 -0.020 0.000 1.304 171 H CB 0.982 30.826 29.762 0.137 0.000 1.290 171 H HN 0.469 nan 8.280 nan 0.000 0.441 172 G N 0.247 108.991 108.800 -0.093 0.000 2.349 172 G HA2 0.223 4.183 3.960 -0.000 0.000 0.294 172 G HA3 0.223 4.183 3.960 -0.000 0.000 0.294 172 G C -3.117 171.732 174.900 -0.086 0.000 1.380 172 G CA -0.882 44.097 45.100 -0.201 0.000 0.811 172 G HN 0.219 nan 8.290 nan 0.000 0.519 173 P HA 0.625 nan 4.420 nan 0.000 0.281 173 P C -1.433 175.839 177.300 -0.046 0.000 1.249 173 P CA -0.255 62.836 63.100 -0.015 0.000 0.810 173 P CB 1.318 32.988 31.700 -0.050 0.000 1.008 174 F N 0.743 120.734 119.950 0.067 0.000 2.556 174 F HA 0.632 5.159 4.527 -0.000 0.000 0.314 174 F C 0.188 175.978 175.800 -0.018 0.000 1.106 174 F CA -0.256 57.814 58.000 0.117 0.000 0.911 174 F CB 2.215 41.298 39.000 0.138 0.000 1.190 174 F HN 0.395 nan 8.300 nan 0.000 0.448 175 A N 2.740 125.654 122.820 0.156 0.000 2.527 175 A HA 0.924 5.244 4.320 -0.000 0.000 0.293 175 A C -2.042 175.615 177.584 0.123 0.000 1.117 175 A CA -0.669 51.293 52.037 -0.124 0.000 0.723 175 A CB 1.332 20.306 19.000 -0.044 0.000 1.313 175 A HN 0.886 nan 8.150 nan 0.000 0.411 176 W N -0.872 120.504 121.300 0.127 0.000 2.988 176 W HA 0.836 5.496 4.660 -0.000 0.000 0.355 176 W C -0.079 176.494 176.519 0.091 0.000 1.233 176 W CA -0.523 56.875 57.345 0.089 0.000 1.176 176 W CB 0.555 30.040 29.460 0.041 0.000 1.477 176 W HN 1.476 nan 8.180 nan 0.000 0.582 177 G N -0.380 108.650 108.800 0.383 0.000 2.561 177 G HA2 0.249 4.208 3.960 -0.000 0.000 0.310 177 G HA3 0.249 4.208 3.960 -0.000 0.000 0.310 177 G C -0.371 174.664 174.900 0.225 0.000 1.292 177 G CA -0.859 44.391 45.100 0.249 0.000 0.811 177 G HN 0.487 nan 8.290 nan 0.000 0.482 178 K N -0.271 120.219 120.400 0.150 0.000 2.209 178 K HA -0.016 4.303 4.320 -0.000 0.000 0.204 178 K C 0.590 177.257 176.600 0.112 0.000 1.048 178 K CA 1.824 58.182 56.287 0.119 0.000 0.940 178 K CB -0.157 32.385 32.500 0.071 0.000 0.729 178 K HN 0.584 nan 8.250 nan 0.000 0.451 179 N N -3.462 115.301 118.700 0.105 0.000 3.020 179 N HA 0.263 5.003 4.740 -0.000 0.000 0.248 179 N C 0.084 175.654 175.510 0.100 0.000 1.480 179 N CA -0.130 52.979 53.050 0.098 0.000 0.874 179 N CB 0.581 39.099 38.487 0.052 0.000 1.433 179 N HN -0.183 nan 8.380 nan 0.000 0.530 180 A N -0.013 122.871 122.820 0.106 0.000 1.915 180 A HA -0.308 4.012 4.320 -0.000 0.000 0.220 180 A C 1.837 179.445 177.584 0.041 0.000 1.198 180 A CA 2.378 54.481 52.037 0.109 0.000 0.647 180 A CB -1.225 17.839 19.000 0.107 0.000 0.825 180 A HN 0.871 nan 8.150 nan 0.000 0.456 181 E N -0.686 119.497 120.200 -0.030 0.000 2.028 181 E HA -0.263 4.087 4.350 -0.000 0.000 0.191 181 E C 1.791 178.202 176.600 -0.315 0.000 0.988 181 E CA 1.375 57.671 56.400 -0.172 0.000 0.799 181 E CB -0.253 29.328 29.700 -0.199 0.000 0.755 181 E HN 0.569 nan 8.360 nan 0.000 0.447 182 D N -0.084 120.201 120.400 -0.191 0.000 2.149 182 D HA -0.169 4.471 4.640 -0.000 0.000 0.198 182 D C 1.812 178.104 176.300 -0.014 0.000 0.990 182 D CA 1.711 55.640 54.000 -0.118 0.000 0.839 182 D CB -0.178 40.616 40.800 -0.010 0.000 0.948 182 D HN 0.304 nan 8.370 nan 0.000 0.460 183 A N -0.260 122.584 122.820 0.040 0.000 1.902 183 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 183 A C 2.532 180.156 177.584 0.068 0.000 1.181 183 A CA 1.637 53.733 52.037 0.099 0.000 0.623 183 A CB -0.851 18.252 19.000 0.171 0.000 0.818 183 A HN 0.215 nan 8.150 nan 0.000 0.443 184 V N -0.277 119.657 119.914 0.034 0.000 2.343 184 V HA -0.298 3.822 4.120 -0.000 0.000 0.247 184 V C 2.277 178.408 176.094 0.062 0.000 1.051 184 V CA 2.240 64.564 62.300 0.038 0.000 1.036 184 V CB -1.171 30.671 31.823 0.030 0.000 0.654 184 V HN 0.730 nan 8.190 nan 0.000 0.451 185 H N -0.155 118.876 119.070 -0.065 0.000 2.353 185 H HA -0.127 4.429 4.556 -0.000 0.000 0.300 185 H C 2.293 177.548 175.328 -0.121 0.000 1.090 185 H CA 1.291 57.276 56.048 -0.104 0.000 1.327 185 H CB 0.077 29.823 29.762 -0.026 0.000 1.383 185 H HN 0.396 nan 8.280 nan 0.000 0.508 186 N N 0.721 119.467 118.700 0.076 0.000 2.166 186 N HA -0.095 4.645 4.740 -0.000 0.000 0.186 186 N C 2.019 177.559 175.510 0.051 0.000 1.019 186 N CA 1.002 54.052 53.050 0.000 0.000 0.856 186 N CB -0.291 38.178 38.487 -0.031 0.000 0.993 186 N HN 0.334 nan 8.380 nan 0.000 0.426 187 A N 1.237 124.077 122.820 0.033 0.000 1.902 187 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 187 A C 2.215 179.792 177.584 -0.013 0.000 1.181 187 A CA 1.256 53.306 52.037 0.022 0.000 0.623 187 A CB -0.588 18.425 19.000 0.022 0.000 0.818 187 A HN 0.361 nan 8.150 nan 0.000 0.443 188 I N -1.384 119.151 120.570 -0.059 0.000 2.315 188 I HA -0.097 4.072 4.170 -0.000 0.000 0.248 188 I C 1.883 177.931 176.117 -0.115 0.000 1.117 188 I CA 1.572 62.815 61.300 -0.097 0.000 1.404 188 I CB -0.557 37.330 38.000 -0.187 0.000 1.071 188 I HN 0.008 nan 8.210 nan 0.000 0.419 189 V N 0.682 120.493 119.914 -0.171 0.000 2.427 189 V HA -0.186 3.934 4.120 -0.000 0.000 0.248 189 V C 2.543 178.609 176.094 -0.047 0.000 1.051 189 V CA 1.734 63.908 62.300 -0.209 0.000 1.048 189 V CB -0.847 30.649 31.823 -0.544 0.000 0.666 189 V HN 0.571 nan 8.190 nan 0.000 0.456 190 L N 0.885 122.126 121.223 0.030 0.000 2.042 190 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 190 L C 2.357 179.136 176.870 -0.151 0.000 1.076 190 L CA 2.463 57.197 54.840 -0.175 0.000 0.749 190 L CB -0.912 41.053 42.059 -0.157 0.000 0.893 190 L HN 0.451 nan 8.230 nan 0.000 0.432 191 E N -0.493 119.678 120.200 -0.048 0.000 2.072 191 E HA -0.191 4.159 4.350 -0.000 0.000 0.191 191 E C 2.012 178.646 176.600 0.058 0.000 0.985 191 E CA 1.291 57.713 56.400 0.036 0.000 0.801 191 E CB -0.149 29.589 29.700 0.064 0.000 0.750 191 E HN 0.492 nan 8.360 nan 0.000 0.452 192 E N 0.050 120.248 120.200 -0.004 0.000 2.051 192 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 192 E C 2.295 178.925 176.600 0.050 0.000 0.991 192 E CA 1.720 58.124 56.400 0.006 0.000 0.799 192 E CB -0.610 29.061 29.700 -0.048 0.000 0.748 192 E HN 0.435 nan 8.360 nan 0.000 0.449 193 V N -1.018 118.878 119.914 -0.030 0.000 2.809 193 V HA 0.035 4.155 4.120 -0.000 0.000 0.256 193 V C 2.225 178.272 176.094 -0.079 0.000 1.080 193 V CA 1.500 63.771 62.300 -0.048 0.000 1.102 193 V CB -0.738 30.990 31.823 -0.159 0.000 0.705 193 V HN 0.129 nan 8.190 nan 0.000 0.475 194 A N -0.231 122.535 122.820 -0.090 0.000 1.872 194 A HA -0.105 4.215 4.320 -0.000 0.000 0.214 194 A C 2.157 179.924 177.584 0.305 0.000 1.187 194 A CA 1.706 53.712 52.037 -0.051 0.000 0.614 194 A CB -0.923 18.102 19.000 0.041 0.000 0.826 194 A HN 0.701 nan 8.150 nan 0.000 0.442 195 Y N 0.431 120.804 120.300 0.122 0.000 2.097 195 Y HA -0.244 4.306 4.550 -0.000 0.000 0.282 195 Y C 2.386 178.372 175.900 0.143 0.000 1.152 195 Y CA 2.399 60.511 58.100 0.020 0.000 1.136 195 Y CB -0.305 38.016 38.460 -0.231 0.000 0.975 195 Y HN 0.263 nan 8.280 nan 0.000 0.498 196 M N -0.578 119.194 119.600 0.287 0.000 2.213 196 M HA -0.128 4.352 4.480 -0.000 0.000 0.263 196 M C 2.360 178.753 176.300 0.155 0.000 1.062 196 M CA 1.447 56.886 55.300 0.232 0.000 1.105 196 M CB -0.791 31.932 32.600 0.206 0.000 1.385 196 M HN 0.482 nan 8.290 nan 0.000 0.417 197 G N 0.792 109.693 108.800 0.167 0.000 2.422 197 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.218 197 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.218 197 G C 1.497 176.592 174.900 0.325 0.000 1.146 197 G CA 0.495 45.742 45.100 0.244 0.000 0.769 197 G HN 0.368 nan 8.290 nan 0.000 0.547 198 I N -0.193 120.482 120.570 0.174 0.000 2.099 198 I HA -0.154 4.016 4.170 -0.000 0.000 0.239 198 I C 2.362 178.215 176.117 -0.439 0.000 1.066 198 I CA 1.178 62.290 61.300 -0.314 0.000 1.324 198 I CB -0.255 37.303 38.000 -0.737 0.000 1.037 198 I HN 0.090 nan 8.210 nan 0.000 0.401 199 F N 0.704 120.594 119.950 -0.101 0.000 2.456 199 F HA -0.136 4.391 4.527 -0.000 0.000 0.298 199 F C 2.723 178.508 175.800 -0.025 0.000 1.104 199 F CA 0.855 58.802 58.000 -0.089 0.000 1.435 199 F CB -1.072 37.842 39.000 -0.142 0.000 1.078 199 F HN 0.337 nan 8.300 nan 0.000 0.546 200 C N 0.093 119.475 119.300 0.136 0.000 2.450 200 C HA -0.022 4.438 4.460 -0.000 0.000 0.279 200 C C 2.745 177.777 174.990 0.070 0.000 1.335 200 C CA 0.376 59.456 59.018 0.104 0.000 1.749 200 C CB -1.415 26.381 27.740 0.094 0.000 1.963 200 C HN 0.525 nan 8.230 nan 0.000 0.501 201 R N 1.055 121.587 120.500 0.053 0.000 2.075 201 R HA -0.173 4.167 4.340 -0.000 0.000 0.232 201 R C 2.535 178.836 176.300 0.002 0.000 1.126 201 R CA 1.855 57.971 56.100 0.026 0.000 0.963 201 R CB -0.619 29.685 30.300 0.007 0.000 0.858 201 R HN 0.759 nan 8.270 nan 0.000 0.435 202 Q N 0.506 120.302 119.800 -0.006 0.000 2.084 202 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 202 Q C 2.157 178.181 176.000 0.039 0.000 0.978 202 Q CA 1.627 57.437 55.803 0.012 0.000 0.844 202 Q CB -0.041 28.732 28.738 0.059 0.000 0.898 202 Q HN 0.449 nan 8.270 nan 0.000 0.426 203 L N -0.405 120.854 121.223 0.061 0.000 2.141 203 L HA -0.007 4.333 4.340 -0.000 0.000 0.209 203 L C 0.671 177.560 176.870 0.032 0.000 1.094 203 L CA 0.665 55.535 54.840 0.049 0.000 0.763 203 L CB 0.041 42.135 42.059 0.058 0.000 0.908 203 L HN 0.161 nan 8.230 nan 0.000 0.437 204 A N -0.802 122.036 122.820 0.030 0.000 2.984 204 A HA 0.392 4.712 4.320 -0.000 0.000 0.320 204 A C -1.869 175.724 177.584 0.015 0.000 1.142 204 A CA -0.894 51.155 52.037 0.021 0.000 0.772 204 A CB 0.243 19.257 19.000 0.022 0.000 1.195 204 A HN -0.106 nan 8.150 nan 0.000 0.459 205 P HA -0.168 nan 4.420 nan 0.000 0.219 205 P C 0.518 177.819 177.300 0.002 0.000 1.146 205 P CA 1.385 64.485 63.100 0.000 0.000 0.808 205 P CB 0.375 32.070 31.700 -0.008 0.000 0.779 206 Q N -0.694 119.108 119.800 0.004 0.000 2.211 206 Q HA 0.214 4.554 4.340 -0.000 0.000 0.231 206 Q C 0.277 176.280 176.000 0.004 0.000 0.865 206 Q CA -0.321 55.484 55.803 0.002 0.000 0.997 206 Q CB -0.369 28.369 28.738 0.000 0.000 1.101 206 Q HN 0.171 nan 8.270 nan 0.000 0.468 207 L N 3.367 124.595 121.223 0.009 0.000 2.477 207 L HA 0.212 4.552 4.340 -0.000 0.000 0.272 207 L C -1.985 174.886 176.870 0.002 0.000 1.157 207 L CA -0.847 53.998 54.840 0.008 0.000 0.889 207 L CB 0.371 42.440 42.059 0.016 0.000 1.158 207 L HN 0.215 nan 8.230 nan 0.000 0.473 208 P HA 0.213 nan 4.420 nan 0.000 0.276 208 P C -0.789 176.497 177.300 -0.022 0.000 1.244 208 P CA -0.652 62.440 63.100 -0.013 0.000 0.801 208 P CB 0.959 32.651 31.700 -0.013 0.000 1.006 209 D N 0.934 121.312 120.400 -0.037 0.000 2.390 209 D HA 0.065 4.705 4.640 -0.000 0.000 0.236 209 D C 0.877 177.145 176.300 -0.053 0.000 1.189 209 D CA 0.232 54.196 54.000 -0.060 0.000 0.887 209 D CB 0.126 40.876 40.800 -0.084 0.000 1.198 209 D HN 0.396 nan 8.370 nan 0.000 0.444 210 M N -0.316 119.244 119.600 -0.066 0.000 2.240 210 M HA 0.065 4.545 4.480 -0.000 0.000 0.317 210 M C -0.200 176.081 176.300 -0.031 0.000 1.087 210 M CA -0.103 55.172 55.300 -0.042 0.000 1.176 210 M CB 0.090 32.661 32.600 -0.048 0.000 1.439 210 M HN 0.151 nan 8.290 nan 0.000 0.452 211 Q N 1.785 121.581 119.800 -0.007 0.000 2.286 211 Q HA -0.098 4.242 4.340 -0.000 0.000 0.290 211 Q C 0.695 176.699 176.000 0.008 0.000 1.049 211 Q CA 0.103 55.908 55.803 0.002 0.000 0.923 211 Q CB 0.686 29.436 28.738 0.019 0.000 1.183 211 Q HN 0.732 nan 8.270 nan 0.000 0.383 212 Q N 1.905 121.704 119.800 -0.002 0.000 2.135 212 Q HA -0.183 4.157 4.340 -0.000 0.000 0.204 212 Q C 1.366 177.394 176.000 0.047 0.000 0.981 212 Q CA 2.436 58.240 55.803 0.002 0.000 0.856 212 Q CB -0.092 28.637 28.738 -0.015 0.000 0.902 212 Q HN 0.824 nan 8.270 nan 0.000 0.425 213 T N 0.689 115.269 114.554 0.044 0.000 2.746 213 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 213 T C 1.511 176.262 174.700 0.085 0.000 1.039 213 T CA 1.240 63.375 62.100 0.058 0.000 1.142 213 T CB -0.332 68.560 68.868 0.040 0.000 0.866 213 T HN 0.228 nan 8.240 nan 0.000 0.444 214 L N 0.817 122.095 121.223 0.092 0.000 2.056 214 L HA 0.146 4.486 4.340 -0.000 0.000 0.207 214 L C 2.144 179.140 176.870 0.209 0.000 1.078 214 L CA 1.342 56.272 54.840 0.150 0.000 0.749 214 L CB -0.742 41.389 42.059 0.120 0.000 0.901 214 L HN 0.246 nan 8.230 nan 0.000 0.433 215 L N -0.676 120.640 121.223 0.155 0.000 2.012 215 L HA -0.267 4.073 4.340 -0.000 0.000 0.210 215 L C 2.260 179.318 176.870 0.313 0.000 1.073 215 L CA 1.646 56.606 54.840 0.201 0.000 0.748 215 L CB -0.441 41.683 42.059 0.108 0.000 0.891 215 L HN 0.412 nan 8.230 nan 0.000 0.431 216 N N 0.282 119.147 118.700 0.274 0.000 2.084 216 N HA -0.238 4.502 4.740 -0.000 0.000 0.190 216 N C 1.710 177.304 175.510 0.141 0.000 1.030 216 N CA 1.271 54.479 53.050 0.262 0.000 0.849 216 N CB -0.371 38.228 38.487 0.187 0.000 1.012 216 N HN 0.159 nan 8.380 nan 0.000 0.423 217 K N 1.086 121.546 120.400 0.100 0.000 2.034 217 K HA -0.162 4.158 4.320 -0.000 0.000 0.214 217 K C 1.915 178.474 176.600 -0.067 0.000 1.051 217 K CA 1.606 57.889 56.287 -0.006 0.000 0.931 217 K CB -0.624 31.854 32.500 -0.037 0.000 0.715 217 K HN 0.411 nan 8.250 nan 0.000 0.446 218 H N -1.868 117.239 119.070 0.062 0.000 2.363 218 H HA -0.099 4.457 4.556 -0.000 0.000 0.301 218 H C 1.940 177.278 175.328 0.016 0.000 1.074 218 H CA 1.782 57.857 56.048 0.046 0.000 1.354 218 H CB -0.169 29.643 29.762 0.084 0.000 1.397 218 H HN 0.310 nan 8.280 nan 0.000 0.516 219 Y N 1.101 121.441 120.300 0.067 0.000 2.206 219 Y HA -0.141 4.409 4.550 0.000 0.000 0.292 219 Y C 2.203 177.984 175.900 -0.197 0.000 1.123 219 Y CA 0.706 58.742 58.100 -0.107 0.000 1.142 219 Y CB -0.274 38.050 38.460 -0.227 0.000 1.006 219 Y HN -0.050 nan 8.280 nan 0.000 0.518 220 L N 0.507 121.679 121.223 -0.085 0.000 2.191 220 L HA -0.160 4.180 4.340 -0.000 0.000 0.212 220 L C 2.512 179.313 176.870 -0.115 0.000 1.103 220 L CA 1.528 56.298 54.840 -0.116 0.000 0.769 220 L CB -1.031 40.988 42.059 -0.067 0.000 0.908 220 L HN 0.157 nan 8.230 nan 0.000 0.438 221 R N -0.052 120.382 120.500 -0.109 0.000 2.075 221 R HA -0.093 4.247 4.340 -0.000 0.000 0.230 221 R C 1.001 177.226 176.300 -0.124 0.000 1.140 221 R CA 1.223 57.255 56.100 -0.113 0.000 0.928 221 R CB 0.055 30.273 30.300 -0.137 0.000 0.834 221 R HN 0.216 nan 8.270 nan 0.000 0.429 222 K N 0.013 120.328 120.400 -0.142 0.000 2.143 222 K HA 0.075 4.395 4.320 -0.000 0.000 0.239 222 K C -0.215 176.305 176.600 -0.133 0.000 1.048 222 K CA 0.183 56.344 56.287 -0.209 0.000 0.867 222 K CB 0.091 32.387 32.500 -0.339 0.000 1.088 222 K HN 0.328 nan 8.250 nan 0.000 0.510 223 H N 0.000 118.882 119.070 -0.313 0.000 2.539 223 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 223 H CA 0.000 55.891 56.048 -0.262 0.000 1.023 223 H CB 0.000 29.531 29.762 -0.385 0.000 1.292 223 H HN 0.000 nan 8.280 nan 0.000 0.496