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 1mrf_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVVMTQTPLS LPVSLGDQAS IScRSSSNGN TYLHWYLQKP GQSPKLLIYK DATA SEQUENCE VSNRFSGVPD RFSGSGSGTD FTLKISRVEA EDLGVYFcSQ STHVPRTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGKERQNGVL NSWTDQNSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN R 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.267 176.300 -0.055 0.000 2.045 1 D CA 0.000 53.976 54.000 -0.040 0.000 0.868 1 D CB 0.000 40.788 40.800 -0.019 0.000 0.688 2 V N 1.452 121.328 119.914 -0.062 0.000 2.530 2 V HA 0.363 4.482 4.120 -0.002 0.000 0.282 2 V C 0.436 176.516 176.094 -0.024 0.000 1.048 2 V CA -0.554 61.709 62.300 -0.060 0.000 0.997 2 V CB 1.404 33.202 31.823 -0.041 0.000 0.987 2 V HN 0.458 nan 8.190 nan 0.000 0.477 3 V N 7.165 127.073 119.914 -0.010 0.000 2.407 3 V HA 0.526 4.645 4.120 -0.002 0.000 0.278 3 V C -0.160 175.948 176.094 0.023 0.000 1.037 3 V CA -0.535 61.771 62.300 0.010 0.000 0.900 3 V CB 1.356 33.188 31.823 0.015 0.000 0.983 3 V HN 0.805 nan 8.190 nan 0.000 0.459 4 M N 6.396 126.015 119.600 0.030 0.000 2.205 4 M HA 0.422 4.901 4.480 -0.002 0.000 0.344 4 M C -0.085 176.257 176.300 0.069 0.000 1.085 4 M CA -0.224 55.099 55.300 0.039 0.000 1.001 4 M CB 1.113 33.719 32.600 0.010 0.000 1.626 4 M HN 0.861 nan 8.290 nan 0.000 0.442 5 T N 1.159 115.762 114.554 0.081 0.000 2.809 5 T HA 0.615 4.964 4.350 -0.002 0.000 0.284 5 T C -0.345 174.427 174.700 0.120 0.000 0.992 5 T CA -0.824 61.332 62.100 0.094 0.000 0.957 5 T CB 1.470 70.383 68.868 0.076 0.000 0.942 5 T HN 0.640 nan 8.240 nan 0.000 0.439 6 Q N 1.981 121.864 119.800 0.139 0.000 2.230 6 Q HA 0.592 4.931 4.340 -0.002 0.000 0.248 6 Q C -0.570 175.514 176.000 0.140 0.000 0.915 6 Q CA -0.743 55.163 55.803 0.173 0.000 0.900 6 Q CB 1.717 30.584 28.738 0.214 0.000 1.229 6 Q HN 0.723 nan 8.270 nan 0.000 0.439 7 T N 3.446 118.087 114.554 0.145 0.000 2.937 7 T HA 0.449 4.798 4.350 -0.002 0.000 0.297 7 T C -2.493 172.261 174.700 0.090 0.000 0.991 7 T CA -1.052 61.110 62.100 0.103 0.000 0.990 7 T CB 1.719 70.639 68.868 0.086 0.000 0.991 7 T HN 0.445 nan 8.240 nan 0.000 0.440 8 P HA 0.506 nan 4.420 nan 0.000 0.314 8 P C 0.588 177.929 177.300 0.069 0.000 1.306 8 P CA -0.714 62.423 63.100 0.061 0.000 0.782 8 P CB 1.763 33.489 31.700 0.042 0.000 1.337 9 L N -1.231 120.027 121.223 0.059 0.000 2.240 9 L HA 0.068 4.407 4.340 -0.002 0.000 0.211 9 L C 1.077 177.978 176.870 0.051 0.000 1.106 9 L CA 1.388 56.263 54.840 0.058 0.000 0.793 9 L CB -0.023 42.065 42.059 0.050 0.000 0.927 9 L HN 0.322 nan 8.230 nan 0.000 0.446 10 S N -0.497 115.230 115.700 0.045 0.000 2.547 10 S HA 0.537 5.006 4.470 -0.002 0.000 0.281 10 S C -1.294 173.332 174.600 0.044 0.000 1.118 10 S CA -0.442 57.785 58.200 0.046 0.000 0.947 10 S CB 2.096 65.318 63.200 0.037 0.000 1.053 10 S HN -0.007 nan 8.310 nan 0.000 0.482 11 L N 6.358 127.610 121.223 0.048 0.000 2.427 11 L HA 0.589 4.928 4.340 -0.002 0.000 0.264 11 L C -2.685 174.211 176.870 0.044 0.000 0.989 11 L CA -1.748 53.112 54.840 0.034 0.000 0.865 11 L CB 1.690 43.755 42.059 0.011 0.000 1.209 11 L HN 0.302 nan 8.230 nan 0.000 0.430 12 P HA 0.247 nan 4.420 nan 0.000 0.287 12 P C -1.167 176.158 177.300 0.042 0.000 1.294 12 P CA -0.088 63.054 63.100 0.070 0.000 0.776 12 P CB 1.912 33.661 31.700 0.082 0.000 0.889 13 V N 3.217 123.152 119.914 0.034 0.000 2.851 13 V HA 0.286 4.405 4.120 -0.002 0.000 0.307 13 V C -0.278 175.809 176.094 -0.011 0.000 1.129 13 V CA -0.467 61.834 62.300 0.002 0.000 0.932 13 V CB 2.478 34.287 31.823 -0.023 0.000 1.024 13 V HN 0.537 nan 8.190 nan 0.000 0.426 14 S N 5.996 121.683 115.700 -0.022 0.000 2.593 14 S HA 0.516 4.985 4.470 -0.002 0.000 0.269 14 S C -0.005 174.567 174.600 -0.048 0.000 1.334 14 S CA -0.493 57.684 58.200 -0.038 0.000 1.015 14 S CB 0.714 63.894 63.200 -0.034 0.000 0.912 14 S HN 0.680 nan 8.310 nan 0.000 0.541 15 L N 1.416 122.605 121.223 -0.056 0.000 2.467 15 L HA 0.308 4.647 4.340 -0.002 0.000 0.270 15 L C 1.696 178.534 176.870 -0.053 0.000 1.205 15 L CA 0.633 55.440 54.840 -0.055 0.000 0.828 15 L CB -0.226 41.799 42.059 -0.056 0.000 1.101 15 L HN 1.076 nan 8.230 nan 0.000 0.479 16 G N 1.686 110.452 108.800 -0.057 0.000 2.284 16 G HA2 -0.286 3.672 3.960 -0.002 0.000 0.261 16 G HA3 -0.286 3.672 3.960 -0.002 0.000 0.261 16 G C 0.182 175.045 174.900 -0.063 0.000 0.997 16 G CA 0.385 45.450 45.100 -0.057 0.000 0.621 16 G HN 0.653 nan 8.290 nan 0.000 0.534 17 D N 0.447 120.809 120.400 -0.063 0.000 2.414 17 D HA 0.589 5.228 4.640 -0.002 0.000 0.259 17 D C 0.914 177.162 176.300 -0.086 0.000 1.269 17 D CA 0.165 54.126 54.000 -0.064 0.000 1.028 17 D CB 0.286 41.054 40.800 -0.053 0.000 1.093 17 D HN 0.433 nan 8.370 nan 0.000 0.545 18 Q N -0.452 119.296 119.800 -0.085 0.000 2.309 18 Q HA 0.718 5.057 4.340 -0.002 0.000 0.264 18 Q C -1.300 174.633 176.000 -0.111 0.000 1.008 18 Q CA -1.024 54.714 55.803 -0.109 0.000 0.853 18 Q CB 2.250 30.931 28.738 -0.095 0.000 1.314 18 Q HN 0.403 nan 8.270 nan 0.000 0.448 19 A N 1.395 124.126 122.820 -0.149 0.000 2.371 19 A HA 0.731 5.050 4.320 -0.002 0.000 0.311 19 A C -0.934 176.544 177.584 -0.176 0.000 1.068 19 A CA -0.616 51.329 52.037 -0.154 0.000 0.744 19 A CB 1.528 20.416 19.000 -0.186 0.000 1.239 19 A HN 0.572 nan 8.150 nan 0.000 0.435 20 S N 1.615 117.232 115.700 -0.138 0.000 2.519 20 S HA 0.656 5.125 4.470 -0.002 0.000 0.309 20 S C -0.608 173.923 174.600 -0.115 0.000 1.100 20 S CA -0.268 57.853 58.200 -0.132 0.000 1.059 20 S CB 0.769 63.921 63.200 -0.080 0.000 1.008 20 S HN 0.549 nan 8.310 nan 0.000 0.478 21 I N 2.004 122.481 120.570 -0.156 0.000 2.433 21 I HA 0.469 4.638 4.170 -0.002 0.000 0.292 21 I C 0.124 176.278 176.117 0.062 0.000 1.001 21 I CA -0.438 60.819 61.300 -0.072 0.000 1.119 21 I CB 2.053 39.951 38.000 -0.170 0.000 1.289 21 I HN 0.496 nan 8.210 nan 0.000 0.438 22 S N 4.574 120.382 115.700 0.181 0.000 2.638 22 S HA 0.695 5.164 4.470 -0.002 0.000 0.298 22 S C -1.123 173.707 174.600 0.384 0.000 1.111 22 S CA -0.406 57.955 58.200 0.268 0.000 1.027 22 S CB 1.608 64.901 63.200 0.155 0.000 1.064 22 S HN 0.789 nan 8.310 nan 0.000 0.525 23 c N 4.265 123.099 118.600 0.389 0.000 2.716 23 c HA 0.660 5.229 4.570 -0.002 0.000 0.366 23 c C -0.963 173.294 174.090 0.278 0.000 1.073 23 c CA -0.532 55.973 56.329 0.293 0.000 1.260 23 c CB 0.307 42.926 42.510 0.182 0.000 1.755 23 c HN 1.068 nan 8.230 nan 0.000 0.475 24 R N 2.888 123.501 120.500 0.189 0.000 2.711 24 R HA 0.794 5.133 4.340 -0.002 0.000 0.284 24 R C -0.371 176.013 176.300 0.140 0.000 0.968 24 R CA -0.165 56.036 56.100 0.168 0.000 0.924 24 R CB 2.334 32.696 30.300 0.104 0.000 1.162 24 R HN 0.896 nan 8.270 nan 0.000 0.465 25 S N -0.380 115.411 115.700 0.152 0.000 2.532 25 S HA 0.157 4.626 4.470 -0.002 0.000 0.301 25 S C 0.890 175.533 174.600 0.072 0.000 1.083 25 S CA -0.710 57.552 58.200 0.104 0.000 1.025 25 S CB 1.910 65.190 63.200 0.133 0.000 1.056 25 S HN 0.684 nan 8.310 nan 0.000 0.494 26 S N 1.718 117.441 115.700 0.038 0.000 2.399 26 S HA -0.115 4.354 4.470 -0.002 0.000 0.231 26 S C 1.335 175.943 174.600 0.012 0.000 1.022 26 S CA 1.233 59.444 58.200 0.017 0.000 0.983 26 S CB -0.722 62.476 63.200 -0.004 0.000 0.803 26 S HN 1.246 nan 8.310 nan 0.000 0.480 27 S N 0.945 116.666 115.700 0.035 0.000 2.546 27 S HA 0.090 4.559 4.470 -0.002 0.000 0.282 27 S C 1.052 175.676 174.600 0.041 0.000 1.074 27 S CA 0.111 58.333 58.200 0.035 0.000 1.254 27 S CB -0.792 62.427 63.200 0.031 0.000 1.103 27 S HN 0.568 nan 8.310 nan 0.000 0.589 28 N N 2.411 121.146 118.700 0.059 0.000 2.521 28 N HA 0.286 5.025 4.740 -0.002 0.000 0.188 28 N C 1.364 176.904 175.510 0.050 0.000 1.146 28 N CA 1.269 54.357 53.050 0.063 0.000 0.893 28 N CB -0.371 38.170 38.487 0.091 0.000 0.975 28 N HN 0.760 nan 8.380 nan 0.000 0.451 29 G N -0.544 108.277 108.800 0.035 0.000 2.358 29 G HA2 -0.291 3.667 3.960 -0.002 0.000 0.224 29 G HA3 -0.291 3.667 3.960 -0.002 0.000 0.224 29 G C -0.056 174.826 174.900 -0.029 0.000 1.073 29 G CA -0.004 45.102 45.100 0.009 0.000 0.635 29 G HN 0.506 nan 8.290 nan 0.000 0.509 30 N N 1.180 119.840 118.700 -0.067 0.000 2.444 30 N HA 0.485 5.224 4.740 -0.002 0.000 0.255 30 N C -0.392 174.939 175.510 -0.298 0.000 1.255 30 N CA 0.783 53.672 53.050 -0.269 0.000 0.933 30 N CB 0.826 38.984 38.487 -0.548 0.000 1.143 30 N HN 0.218 nan 8.380 nan 0.000 0.453 31 T N 2.041 116.382 114.554 -0.355 0.000 2.912 31 T HA 0.229 4.578 4.350 -0.002 0.000 0.326 31 T C -0.516 173.983 174.700 -0.336 0.000 1.080 31 T CA -0.348 61.631 62.100 -0.202 0.000 1.000 31 T CB -0.349 68.506 68.868 -0.022 0.000 1.008 31 T HN 0.234 nan 8.240 nan 0.000 0.473 32 Y N 3.774 123.994 120.300 -0.133 0.000 2.570 32 Y HA 0.327 4.876 4.550 -0.002 0.000 0.336 32 Y C 0.388 175.887 175.900 -0.667 0.000 1.284 32 Y CA -0.857 57.120 58.100 -0.206 0.000 1.761 32 Y CB 0.035 38.456 38.460 -0.066 0.000 1.724 32 Y HN 0.343 nan 8.280 nan 0.000 0.455 33 L N 4.703 125.538 121.223 -0.647 0.000 2.322 33 L HA 0.549 4.888 4.340 -0.002 0.000 0.281 33 L C -1.094 175.348 176.870 -0.713 0.000 1.014 33 L CA -0.375 53.946 54.840 -0.865 0.000 0.815 33 L CB 1.002 42.402 42.059 -1.099 0.000 1.247 33 L HN 0.478 nan 8.230 nan 0.000 0.421 34 H N 2.874 121.750 119.070 -0.323 0.000 2.894 34 H HA 0.432 4.987 4.556 -0.002 0.000 0.368 34 H C -1.646 173.477 175.328 -0.340 0.000 1.181 34 H CA -0.563 55.369 56.048 -0.194 0.000 1.146 34 H CB 1.401 31.120 29.762 -0.071 0.000 1.839 34 H HN 0.606 nan 8.280 nan 0.000 0.557 35 W N 0.738 122.079 121.300 0.068 0.000 2.739 35 W HA 0.485 5.144 4.660 -0.002 0.000 0.331 35 W C -1.089 175.381 176.519 -0.082 0.000 1.049 35 W CA -0.511 56.898 57.345 0.106 0.000 1.234 35 W CB 1.269 30.808 29.460 0.131 0.000 1.404 35 W HN 0.355 nan 8.180 nan 0.000 0.477 36 Y N 2.675 123.256 120.300 0.469 0.000 2.524 36 Y HA 0.656 5.205 4.550 -0.002 0.000 0.344 36 Y C -0.589 175.432 175.900 0.202 0.000 1.012 36 Y CA -1.359 56.916 58.100 0.292 0.000 1.068 36 Y CB 1.818 40.458 38.460 0.300 0.000 1.249 36 Y HN 0.166 nan 8.280 nan 0.000 0.468 37 L N 2.859 124.176 121.223 0.157 0.000 2.356 37 L HA 0.518 4.857 4.340 -0.002 0.000 0.277 37 L C -1.058 175.789 176.870 -0.039 0.000 0.996 37 L CA -0.680 54.043 54.840 -0.195 0.000 0.822 37 L CB 1.818 43.687 42.059 -0.316 0.000 1.256 37 L HN 0.734 nan 8.230 nan 0.000 0.413 38 Q N 4.463 124.219 119.800 -0.074 0.000 2.357 38 Q HA 0.402 4.741 4.340 -0.002 0.000 0.266 38 Q C -1.181 174.799 176.000 -0.033 0.000 1.021 38 Q CA -0.594 55.235 55.803 0.043 0.000 0.784 38 Q CB 1.138 30.032 28.738 0.259 0.000 1.243 38 Q HN 0.624 nan 8.270 nan 0.000 0.465 39 K N 4.839 125.227 120.400 -0.020 0.000 2.172 39 K HA 0.356 4.675 4.320 -0.002 0.000 0.276 39 K C -2.313 174.292 176.600 0.008 0.000 1.013 39 K CA -1.933 54.346 56.287 -0.014 0.000 0.913 39 K CB 1.005 33.502 32.500 -0.006 0.000 1.055 39 K HN 0.502 nan 8.250 nan 0.000 0.461 40 P HA -0.161 nan 4.420 nan 0.000 0.257 40 P C 0.484 177.795 177.300 0.018 0.000 1.162 40 P CA 1.013 64.127 63.100 0.024 0.000 0.762 40 P CB 0.213 31.931 31.700 0.029 0.000 0.753 41 G N 2.094 110.905 108.800 0.017 0.000 2.148 41 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.254 41 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.254 41 G C -0.116 174.786 174.900 0.004 0.000 0.981 41 G CA -0.081 45.025 45.100 0.010 0.000 0.670 41 G HN 0.631 nan 8.290 nan 0.000 0.528 42 Q N -0.264 119.539 119.800 0.006 0.000 2.451 42 Q HA 0.641 4.980 4.340 -0.002 0.000 0.281 42 Q C 0.232 176.229 176.000 -0.005 0.000 1.099 42 Q CA -0.311 55.493 55.803 0.002 0.000 0.806 42 Q CB 1.907 30.649 28.738 0.007 0.000 1.419 42 Q HN 0.542 nan 8.270 nan 0.000 0.427 43 S N 0.384 116.076 115.700 -0.014 0.000 2.603 43 S HA 0.430 4.899 4.470 -0.002 0.000 0.268 43 S C -2.395 172.199 174.600 -0.011 0.000 1.317 43 S CA -1.089 57.090 58.200 -0.034 0.000 1.012 43 S CB 0.180 63.353 63.200 -0.044 0.000 0.926 43 S HN 0.266 nan 8.310 nan 0.000 0.539 44 P HA 0.376 nan 4.420 nan 0.000 0.269 44 P C -0.589 176.785 177.300 0.123 0.000 1.209 44 P CA -0.060 63.077 63.100 0.061 0.000 0.776 44 P CB 0.208 31.865 31.700 -0.071 0.000 0.876 45 K N 2.027 122.535 120.400 0.180 0.000 2.378 45 K HA 0.477 4.796 4.320 -0.002 0.000 0.252 45 K C -0.953 175.668 176.600 0.035 0.000 0.931 45 K CA -0.902 55.432 56.287 0.078 0.000 0.794 45 K CB 1.033 33.536 32.500 0.006 0.000 1.181 45 K HN 0.534 nan 8.250 nan 0.000 0.425 46 L N 2.390 123.464 121.223 -0.249 0.000 2.416 46 L HA 0.329 4.668 4.340 -0.002 0.000 0.272 46 L C 0.444 177.145 176.870 -0.282 0.000 1.161 46 L CA -0.231 54.286 54.840 -0.539 0.000 0.845 46 L CB 0.781 42.371 42.059 -0.782 0.000 1.119 46 L HN 0.780 nan 8.230 nan 0.000 0.464 47 L N 5.237 126.357 121.223 -0.171 0.000 2.488 47 L HA 0.408 4.747 4.340 -0.002 0.000 0.186 47 L C 0.286 177.193 176.870 0.062 0.000 1.124 47 L CA 0.821 55.612 54.840 -0.082 0.000 0.838 47 L CB -0.092 41.882 42.059 -0.142 0.000 1.107 47 L HN 0.463 nan 8.230 nan 0.000 0.494 48 I N -0.217 120.425 120.570 0.121 0.000 2.466 48 I HA 0.238 4.407 4.170 -0.002 0.000 0.289 48 I C -1.321 174.947 176.117 0.252 0.000 1.026 48 I CA -0.939 60.474 61.300 0.189 0.000 1.078 48 I CB 1.891 40.041 38.000 0.248 0.000 1.249 48 I HN 0.084 nan 8.210 nan 0.000 0.429 49 Y N 3.099 123.476 120.300 0.128 0.000 2.468 49 Y HA 0.567 5.116 4.550 -0.001 0.000 0.342 49 Y C 0.085 176.115 175.900 0.217 0.000 1.021 49 Y CA -1.993 56.211 58.100 0.172 0.000 1.079 49 Y CB 0.927 39.360 38.460 -0.045 0.000 1.226 49 Y HN 0.505 nan 8.280 nan 0.000 0.460 50 K N 2.654 123.293 120.400 0.399 0.000 3.419 50 K HA -0.220 4.099 4.320 -0.002 0.000 0.272 50 K C 0.257 176.851 176.600 -0.011 0.000 0.973 50 K CA 0.837 57.170 56.287 0.076 0.000 0.749 50 K CB -1.488 31.023 32.500 0.018 0.000 1.403 50 K HN 0.850 nan 8.250 nan 0.000 0.456 51 V N -3.228 116.706 119.914 0.033 0.000 0.456 51 V HA -0.462 3.657 4.120 -0.002 0.000 0.092 51 V C 1.073 177.254 176.094 0.145 0.000 2.503 51 V CA 2.554 64.926 62.300 0.121 0.000 3.694 51 V CB -1.379 30.532 31.823 0.147 0.000 0.970 51 V HN 0.972 nan 8.190 nan 0.000 1.019 52 S N -1.722 113.992 115.700 0.024 0.000 2.998 52 S HA 0.271 4.740 4.470 -0.002 0.000 0.256 52 S C -0.065 174.478 174.600 -0.096 0.000 0.970 52 S CA -0.058 58.142 58.200 -0.000 0.000 1.238 52 S CB 0.085 63.293 63.200 0.014 0.000 1.170 52 S HN 0.689 nan 8.310 nan 0.000 0.663 53 N N 2.099 120.637 118.700 -0.270 0.000 2.479 53 N HA 0.357 5.096 4.740 -0.002 0.000 0.285 53 N C -0.711 174.599 175.510 -0.334 0.000 1.075 53 N CA -0.395 52.407 53.050 -0.413 0.000 0.967 53 N CB 1.200 39.155 38.487 -0.887 0.000 1.137 53 N HN 0.269 nan 8.380 nan 0.000 0.472 54 R N 0.957 121.400 120.500 -0.094 0.000 2.404 54 R HA 0.264 4.603 4.340 -0.002 0.000 0.291 54 R C -0.014 176.435 176.300 0.249 0.000 1.025 54 R CA -0.619 55.528 56.100 0.079 0.000 0.991 54 R CB 0.919 31.263 30.300 0.073 0.000 1.053 54 R HN 0.443 nan 8.270 nan 0.000 0.479 55 F N 0.846 120.896 119.950 0.167 0.000 2.435 55 F HA 0.062 4.588 4.527 -0.002 0.000 0.316 55 F C 0.318 176.167 175.800 0.082 0.000 1.220 55 F CA 0.026 58.123 58.000 0.162 0.000 1.241 55 F CB 0.808 39.847 39.000 0.065 0.000 1.234 55 F HN 0.386 nan 8.300 nan 0.000 0.569 56 S N 1.988 117.150 115.700 -0.897 0.000 2.544 56 S HA 0.348 4.817 4.470 -0.002 0.000 0.290 56 S C 0.958 175.413 174.600 -0.243 0.000 1.276 56 S CA 0.603 58.479 58.200 -0.540 0.000 1.075 56 S CB -0.046 62.752 63.200 -0.670 0.000 0.849 56 S HN 1.305 nan 8.310 nan 0.000 0.494 57 G N 1.914 110.655 108.800 -0.098 0.000 2.234 57 G HA2 -0.275 3.683 3.960 -0.002 0.000 0.260 57 G HA3 -0.275 3.683 3.960 -0.002 0.000 0.260 57 G C 0.203 175.126 174.900 0.038 0.000 0.987 57 G CA 0.055 45.145 45.100 -0.016 0.000 0.625 57 G HN 0.753 nan 8.290 nan 0.000 0.532 58 V N 4.180 124.128 119.914 0.057 0.000 2.521 58 V HA 0.383 4.502 4.120 -0.002 0.000 0.286 58 V C -0.588 175.572 176.094 0.110 0.000 1.034 58 V CA -0.640 61.702 62.300 0.070 0.000 1.045 58 V CB 1.033 32.878 31.823 0.036 0.000 0.974 58 V HN 0.368 nan 8.190 nan 0.000 0.480 59 P HA 0.155 nan 4.420 nan 0.000 0.274 59 P C -0.033 177.392 177.300 0.209 0.000 1.237 59 P CA -0.376 62.830 63.100 0.176 0.000 0.793 59 P CB 0.770 32.584 31.700 0.189 0.000 0.977 60 D N 1.248 121.718 120.400 0.116 0.000 2.332 60 D HA -0.061 4.578 4.640 -0.002 0.000 0.244 60 D C 1.020 177.346 176.300 0.044 0.000 1.136 60 D CA 0.145 54.196 54.000 0.085 0.000 0.884 60 D CB -0.139 40.685 40.800 0.041 0.000 0.906 60 D HN 0.324 nan 8.370 nan 0.000 0.520 61 R N -0.432 120.081 120.500 0.020 0.000 2.148 61 R HA 0.063 4.402 4.340 -0.002 0.000 0.223 61 R C 0.194 176.356 176.300 -0.230 0.000 1.088 61 R CA 0.373 56.382 56.100 -0.152 0.000 0.985 61 R CB -0.060 30.065 30.300 -0.292 0.000 0.880 61 R HN 0.147 nan 8.270 nan 0.000 0.451 62 F N 1.248 121.176 119.950 -0.036 0.000 2.411 62 F HA 0.154 4.681 4.527 -0.002 0.000 0.350 62 F C 0.624 176.386 175.800 -0.064 0.000 1.114 62 F CA -0.396 57.567 58.000 -0.061 0.000 1.135 62 F CB 1.338 40.327 39.000 -0.019 0.000 1.120 62 F HN -0.112 nan 8.300 nan 0.000 0.495 63 S N 1.580 117.314 115.700 0.058 0.000 2.564 63 S HA 0.921 5.390 4.470 -0.002 0.000 0.274 63 S C -0.624 173.955 174.600 -0.034 0.000 1.124 63 S CA -0.876 57.334 58.200 0.017 0.000 0.869 63 S CB 1.788 64.984 63.200 -0.008 0.000 1.105 63 S HN 0.866 nan 8.310 nan 0.000 0.472 64 G N 0.494 109.299 108.800 0.008 0.000 2.482 64 G HA2 0.738 4.697 3.960 -0.002 0.000 0.317 64 G HA3 0.738 4.697 3.960 -0.002 0.000 0.317 64 G C -0.721 174.243 174.900 0.106 0.000 1.241 64 G CA -0.665 44.465 45.100 0.049 0.000 0.967 64 G HN 1.420 nan 8.290 nan 0.000 0.482 65 S N -0.904 114.899 115.700 0.171 0.000 2.656 65 S HA 0.971 5.440 4.470 -0.002 0.000 0.273 65 S C -0.003 174.744 174.600 0.246 0.000 1.168 65 S CA -0.220 58.072 58.200 0.154 0.000 0.817 65 S CB 1.628 64.868 63.200 0.067 0.000 1.146 65 S HN 2.527 nan 8.310 nan 0.000 0.475 66 G N -0.335 108.534 108.800 0.116 0.000 2.384 66 G HA2 0.429 4.388 3.960 -0.002 0.000 0.668 66 G HA3 0.429 4.388 3.960 -0.002 0.000 0.668 66 G C -0.656 174.138 174.900 -0.176 0.000 1.280 66 G CA -0.045 45.011 45.100 -0.072 0.000 0.992 66 G HN 1.865 nan 8.290 nan 0.000 0.512 67 S N -1.778 113.533 115.700 -0.648 0.000 2.597 67 S HA 0.713 5.182 4.470 -0.002 0.000 0.274 67 S C 1.207 175.513 174.600 -0.489 0.000 1.132 67 S CA 1.251 59.237 58.200 -0.357 0.000 0.835 67 S CB 0.843 63.964 63.200 -0.132 0.000 1.092 67 S HN 2.993 nan 8.310 nan 0.000 0.457 68 G N 2.424 111.167 108.800 -0.095 0.000 4.230 68 G HA2 -0.395 3.564 3.960 -0.002 0.000 0.340 68 G HA3 -0.395 3.564 3.960 -0.002 0.000 0.340 68 G C 0.970 175.907 174.900 0.062 0.000 1.315 68 G CA 2.040 47.138 45.100 -0.003 0.000 1.033 68 G HN 2.062 nan 8.290 nan 0.000 0.741 69 T N -3.309 111.171 114.554 -0.123 0.000 3.016 69 T HA 0.406 4.755 4.350 -0.002 0.000 0.271 69 T C 0.064 174.693 174.700 -0.119 0.000 0.968 69 T CA 0.975 63.096 62.100 0.034 0.000 0.891 69 T CB 0.933 69.827 68.868 0.043 0.000 1.149 69 T HN 0.500 nan 8.240 nan 0.000 0.524 70 D N 0.456 120.538 120.400 -0.530 0.000 2.278 70 D HA 0.603 5.242 4.640 -0.002 0.000 0.245 70 D C -1.507 174.342 176.300 -0.752 0.000 1.052 70 D CA -0.372 53.401 54.000 -0.379 0.000 0.834 70 D CB 1.405 42.081 40.800 -0.206 0.000 1.194 70 D HN 0.184 nan 8.370 nan 0.000 0.481 71 F N 0.308 120.337 119.950 0.131 0.000 2.601 71 F HA 0.361 4.887 4.527 -0.002 0.000 0.309 71 F C 0.200 176.186 175.800 0.310 0.000 1.089 71 F CA -0.661 57.468 58.000 0.215 0.000 0.940 71 F CB 2.417 41.561 39.000 0.239 0.000 1.273 71 F HN -0.064 nan 8.300 nan 0.000 0.450 72 T N 3.069 117.886 114.554 0.437 0.000 2.861 72 T HA 0.584 4.933 4.350 -0.002 0.000 0.287 72 T C -1.597 173.084 174.700 -0.031 0.000 1.003 72 T CA -0.496 61.725 62.100 0.202 0.000 0.977 72 T CB 1.868 70.778 68.868 0.071 0.000 0.996 72 T HN 0.457 nan 8.240 nan 0.000 0.448 73 L N 3.209 124.161 121.223 -0.451 0.000 2.313 73 L HA 0.625 4.964 4.340 -0.002 0.000 0.283 73 L C -0.726 175.881 176.870 -0.437 0.000 1.013 73 L CA -0.224 54.128 54.840 -0.813 0.000 0.816 73 L CB 0.768 41.828 42.059 -1.666 0.000 1.236 73 L HN 0.490 nan 8.230 nan 0.000 0.419 74 K N 6.358 126.582 120.400 -0.294 0.000 2.292 74 K HA 0.587 4.906 4.320 -0.002 0.000 0.257 74 K C -1.228 175.220 176.600 -0.254 0.000 0.940 74 K CA -0.483 55.667 56.287 -0.228 0.000 0.811 74 K CB 2.015 34.426 32.500 -0.149 0.000 1.120 74 K HN 0.550 nan 8.250 nan 0.000 0.428 75 I N 2.721 123.105 120.570 -0.310 0.000 2.359 75 I HA 0.029 4.198 4.170 -0.002 0.000 0.284 75 I C 1.388 177.325 176.117 -0.301 0.000 1.018 75 I CA -0.329 60.711 61.300 -0.434 0.000 1.173 75 I CB 1.604 39.308 38.000 -0.493 0.000 1.326 75 I HN 0.738 nan 8.210 nan 0.000 0.462 76 S N 5.885 121.426 115.700 -0.265 0.000 2.382 76 S HA -0.129 4.340 4.470 -0.002 0.000 0.228 76 S C 0.940 175.447 174.600 -0.155 0.000 1.027 76 S CA 0.581 58.675 58.200 -0.176 0.000 0.991 76 S CB -0.092 63.027 63.200 -0.135 0.000 0.823 76 S HN 0.808 nan 8.310 nan 0.000 0.469 77 R N 0.297 120.689 120.500 -0.181 0.000 2.713 77 R HA 0.565 4.904 4.340 -0.002 0.000 0.282 77 R C -1.619 174.591 176.300 -0.149 0.000 1.472 77 R CA -0.697 55.321 56.100 -0.136 0.000 1.060 77 R CB 0.609 30.849 30.300 -0.099 0.000 1.237 77 R HN 0.030 nan 8.270 nan 0.000 0.484 78 V N 3.190 123.021 119.914 -0.138 0.000 2.617 78 V HA -0.026 4.093 4.120 -0.002 0.000 0.304 78 V C 0.414 176.463 176.094 -0.075 0.000 1.040 78 V CA 0.696 62.926 62.300 -0.117 0.000 1.149 78 V CB 0.317 32.085 31.823 -0.092 0.000 0.914 78 V HN 0.733 nan 8.190 nan 0.000 0.487 79 E N 3.151 123.320 120.200 -0.052 0.000 2.256 79 E HA 0.561 4.910 4.350 -0.002 0.000 0.267 79 E C 0.943 177.542 176.600 -0.002 0.000 0.892 79 E CA -0.335 56.051 56.400 -0.025 0.000 0.775 79 E CB 1.953 31.645 29.700 -0.013 0.000 1.207 79 E HN 0.592 nan 8.360 nan 0.000 0.420 80 A N 2.322 125.135 122.820 -0.011 0.000 1.954 80 A HA -0.295 4.024 4.320 -0.002 0.000 0.222 80 A C 1.634 179.228 177.584 0.016 0.000 1.199 80 A CA 2.011 54.042 52.037 -0.010 0.000 0.657 80 A CB -0.511 18.474 19.000 -0.025 0.000 0.823 80 A HN 0.634 nan 8.150 nan 0.000 0.463 81 E N 0.031 120.251 120.200 0.032 0.000 2.526 81 E HA -0.021 4.328 4.350 -0.002 0.000 0.198 81 E C 0.620 177.281 176.600 0.102 0.000 1.091 81 E CA 0.538 56.971 56.400 0.055 0.000 0.880 81 E CB -0.040 29.693 29.700 0.056 0.000 0.873 81 E HN 0.547 nan 8.360 nan 0.000 0.527 82 D N -0.120 120.353 120.400 0.121 0.000 2.348 82 D HA 0.009 4.648 4.640 -0.002 0.000 0.211 82 D C 0.704 177.145 176.300 0.235 0.000 0.998 82 D CA 0.033 54.166 54.000 0.222 0.000 0.873 82 D CB -0.019 40.892 40.800 0.185 0.000 0.925 82 D HN 0.289 nan 8.370 nan 0.000 0.524 83 L N -1.091 120.214 121.223 0.137 0.000 2.483 83 L HA 0.482 4.821 4.340 -0.002 0.000 0.276 83 L C 0.626 177.542 176.870 0.077 0.000 1.213 83 L CA 0.062 54.975 54.840 0.121 0.000 0.843 83 L CB 0.444 42.545 42.059 0.068 0.000 1.107 83 L HN 0.125 nan 8.230 nan 0.000 0.487 84 G N 1.981 110.817 108.800 0.060 0.000 2.339 84 G HA2 0.262 4.221 3.960 -0.002 0.000 0.275 84 G HA3 0.262 4.221 3.960 -0.002 0.000 0.275 84 G C -1.611 173.234 174.900 -0.090 0.000 1.323 84 G CA -0.315 44.756 45.100 -0.048 0.000 0.927 84 G HN 0.653 nan 8.290 nan 0.000 0.486 85 V N 0.517 120.286 119.914 -0.242 0.000 2.495 85 V HA 0.640 4.759 4.120 -0.002 0.000 0.298 85 V C -1.100 174.643 176.094 -0.586 0.000 1.031 85 V CA -0.669 61.431 62.300 -0.334 0.000 0.871 85 V CB 1.391 32.962 31.823 -0.421 0.000 0.988 85 V HN 0.602 nan 8.190 nan 0.000 0.432 86 Y N 4.068 124.199 120.300 -0.282 0.000 2.330 86 Y HA 0.680 5.229 4.550 -0.002 0.000 0.336 86 Y C -0.352 175.470 175.900 -0.129 0.000 1.036 86 Y CA -0.598 57.465 58.100 -0.061 0.000 1.125 86 Y CB 1.367 39.905 38.460 0.130 0.000 1.194 86 Y HN 0.483 nan 8.280 nan 0.000 0.469 87 F N 2.081 122.309 119.950 0.463 0.000 2.520 87 F HA 0.570 5.096 4.527 -0.001 0.000 0.322 87 F C -0.130 175.873 175.800 0.337 0.000 1.103 87 F CA -1.416 56.804 58.000 0.366 0.000 0.926 87 F CB 1.188 40.355 39.000 0.279 0.000 1.154 87 F HN 0.524 nan 8.300 nan 0.000 0.453 88 c N 0.516 119.237 118.600 0.201 0.000 2.366 88 c HA 0.909 5.478 4.570 -0.002 0.000 0.345 88 c C -0.031 173.990 174.090 -0.114 0.000 1.209 88 c CA -0.823 55.247 56.329 -0.432 0.000 2.050 88 c CB 0.835 42.704 42.510 -1.068 0.000 2.359 88 c HN 0.845 nan 8.230 nan 0.000 0.527 89 S N 1.375 116.945 115.700 -0.218 0.000 2.546 89 S HA 0.740 5.208 4.470 -0.002 0.000 0.274 89 S C -1.206 173.153 174.600 -0.401 0.000 1.121 89 S CA -0.343 57.690 58.200 -0.278 0.000 0.887 89 S CB 1.662 64.764 63.200 -0.163 0.000 1.094 89 S HN 1.093 nan 8.310 nan 0.000 0.474 90 Q N 1.362 120.920 119.800 -0.403 0.000 2.377 90 Q HA 0.767 5.106 4.340 -0.002 0.000 0.271 90 Q C -0.484 175.367 176.000 -0.248 0.000 1.077 90 Q CA -0.653 54.931 55.803 -0.365 0.000 0.820 90 Q CB 1.671 30.254 28.738 -0.259 0.000 1.347 90 Q HN 0.516 nan 8.270 nan 0.000 0.444 91 S N -0.339 115.262 115.700 -0.164 0.000 3.021 91 S HA 0.194 4.663 4.470 -0.002 0.000 0.252 91 S C 0.176 174.671 174.600 -0.177 0.000 0.996 91 S CA -0.119 58.010 58.200 -0.118 0.000 1.084 91 S CB 0.145 63.328 63.200 -0.027 0.000 1.021 91 S HN 0.590 nan 8.310 nan 0.000 0.566 92 T N 2.058 116.527 114.554 -0.140 0.000 2.851 92 T HA 0.108 4.457 4.350 -0.002 0.000 0.262 92 T C 0.398 174.884 174.700 -0.356 0.000 1.043 92 T CA 0.994 62.962 62.100 -0.220 0.000 1.140 92 T CB -0.169 68.525 68.868 -0.290 0.000 0.872 92 T HN 0.584 nan 8.240 nan 0.000 0.446 93 H N -0.140 118.897 119.070 -0.055 0.000 2.567 93 H HA 0.581 5.136 4.556 -0.002 0.000 0.345 93 H C -0.676 174.609 175.328 -0.072 0.000 1.169 93 H CA -0.592 55.425 56.048 -0.051 0.000 1.227 93 H CB 1.343 31.083 29.762 -0.037 0.000 1.607 93 H HN -0.036 nan 8.280 nan 0.000 0.534 94 V N 3.984 123.942 119.914 0.074 0.000 2.483 94 V HA 0.210 4.329 4.120 -0.002 0.000 0.295 94 V C -1.586 174.518 176.094 0.016 0.000 1.035 94 V CA -1.307 61.000 62.300 0.011 0.000 0.896 94 V CB 1.585 33.404 31.823 -0.007 0.000 0.986 94 V HN 0.692 nan 8.190 nan 0.000 0.447 95 P HA 0.323 nan 4.420 nan 0.000 0.276 95 P C -0.371 176.903 177.300 -0.043 0.000 1.252 95 P CA -0.815 62.273 63.100 -0.020 0.000 0.802 95 P CB 0.970 32.662 31.700 -0.013 0.000 1.035 96 R N 0.136 120.590 120.500 -0.076 0.000 2.698 96 R HA 0.275 4.614 4.340 -0.002 0.000 0.266 96 R C -0.338 175.838 176.300 -0.207 0.000 1.026 96 R CA 0.553 56.553 56.100 -0.166 0.000 1.102 96 R CB 0.007 30.194 30.300 -0.188 0.000 0.978 96 R HN 0.535 nan 8.270 nan 0.000 0.436 97 T N 2.564 116.907 114.554 -0.352 0.000 2.883 97 T HA 0.593 4.942 4.350 -0.002 0.000 0.301 97 T C -1.598 172.803 174.700 -0.498 0.000 1.158 97 T CA -0.464 61.480 62.100 -0.261 0.000 1.007 97 T CB 0.694 69.496 68.868 -0.109 0.000 1.186 97 T HN 0.396 nan 8.240 nan 0.000 0.499 98 F N 0.116 120.028 119.950 -0.064 0.000 2.603 98 F HA 0.697 5.223 4.527 -0.002 0.000 0.317 98 F C 0.969 176.767 175.800 -0.003 0.000 1.066 98 F CA -0.841 57.121 58.000 -0.062 0.000 0.941 98 F CB 1.563 40.469 39.000 -0.156 0.000 1.291 98 F HN 0.679 nan 8.300 nan 0.000 0.472 99 G N -0.174 108.791 108.800 0.275 0.000 2.580 99 G HA2 0.408 4.367 3.960 -0.002 0.000 0.278 99 G HA3 0.408 4.367 3.960 -0.002 0.000 0.278 99 G C 0.909 175.999 174.900 0.317 0.000 1.212 99 G CA -0.231 45.011 45.100 0.237 0.000 0.939 99 G HN 0.924 nan 8.290 nan 0.000 0.513 100 G N -1.384 107.566 108.800 0.250 0.000 2.484 100 G HA2 0.441 4.400 3.960 -0.002 0.000 0.218 100 G HA3 0.441 4.400 3.960 -0.002 0.000 0.218 100 G C 0.992 176.088 174.900 0.326 0.000 1.130 100 G CA 1.042 46.289 45.100 0.245 0.000 0.784 100 G HN 2.024 nan 8.290 nan 0.000 0.543 101 G N -2.217 106.757 108.800 0.290 0.000 2.650 101 G HA2 0.246 4.205 3.960 -0.002 0.000 0.686 101 G HA3 0.246 4.205 3.960 -0.002 0.000 0.686 101 G C -0.675 174.234 174.900 0.015 0.000 1.205 101 G CA -0.361 44.736 45.100 -0.006 0.000 0.781 101 G HN 0.661 nan 8.290 nan 0.000 0.648 102 T N 1.692 116.233 114.554 -0.021 0.000 2.928 102 T HA 0.542 4.891 4.350 -0.002 0.000 0.296 102 T C -0.041 174.700 174.700 0.068 0.000 1.000 102 T CA -0.675 61.465 62.100 0.067 0.000 0.989 102 T CB 1.777 70.725 68.868 0.132 0.000 1.005 102 T HN 0.733 nan 8.240 nan 0.000 0.442 103 K N 3.879 124.315 120.400 0.060 0.000 2.253 103 K HA 0.434 4.752 4.320 -0.002 0.000 0.277 103 K C -0.633 176.035 176.600 0.113 0.000 1.053 103 K CA -0.724 55.608 56.287 0.075 0.000 0.892 103 K CB 0.708 33.238 32.500 0.051 0.000 1.102 103 K HN 0.461 nan 8.250 nan 0.000 0.469 104 L N 4.580 125.907 121.223 0.173 0.000 2.319 104 L HA 0.174 4.513 4.340 -0.002 0.000 0.280 104 L C -0.760 176.183 176.870 0.122 0.000 1.099 104 L CA 0.514 55.443 54.840 0.148 0.000 0.828 104 L CB 0.652 42.848 42.059 0.229 0.000 1.150 104 L HN 0.641 nan 8.230 nan 0.000 0.442 105 E N 6.008 126.271 120.200 0.105 0.000 2.187 105 E HA 0.385 4.734 4.350 -0.002 0.000 0.268 105 E C -0.981 175.686 176.600 0.111 0.000 0.896 105 E CA -0.827 55.653 56.400 0.132 0.000 0.766 105 E CB 1.996 31.791 29.700 0.157 0.000 1.142 105 E HN 0.399 nan 8.360 nan 0.000 0.408 106 I N 2.879 123.508 120.570 0.097 0.000 2.371 106 I HA 0.144 4.313 4.170 -0.002 0.000 0.290 106 I C 0.409 176.542 176.117 0.025 0.000 1.028 106 I CA -0.311 61.008 61.300 0.031 0.000 1.345 106 I CB 0.490 38.471 38.000 -0.031 0.000 1.407 106 I HN 0.365 nan 8.210 nan 0.000 0.501 107 K N 6.937 127.336 120.400 -0.002 0.000 2.234 107 K HA 0.478 4.797 4.320 -0.002 0.000 0.282 107 K C -0.077 176.389 176.600 -0.224 0.000 1.039 107 K CA -0.473 55.798 56.287 -0.028 0.000 0.928 107 K CB 1.393 33.915 32.500 0.036 0.000 1.039 107 K HN 0.620 nan 8.250 nan 0.000 0.470 108 R N 0.536 120.731 120.500 -0.509 0.000 2.870 108 R HA 0.636 4.975 4.340 -0.002 0.000 0.262 108 R C -1.339 174.757 176.300 -0.339 0.000 1.112 108 R CA -0.973 54.859 56.100 -0.447 0.000 0.976 108 R CB 0.393 30.377 30.300 -0.527 0.000 1.261 108 R HN 0.449 nan 8.270 nan 0.000 0.453 109 A N 0.662 123.374 122.820 -0.180 0.000 2.371 109 A HA 0.338 4.657 4.320 -0.002 0.000 0.257 109 A C -0.709 176.918 177.584 0.072 0.000 1.089 109 A CA -0.419 51.601 52.037 -0.029 0.000 0.794 109 A CB -0.121 18.874 19.000 -0.008 0.000 1.029 109 A HN 0.658 nan 8.150 nan 0.000 0.488 110 D N 0.435 120.942 120.400 0.179 0.000 2.449 110 D HA 0.423 5.062 4.640 -0.002 0.000 0.236 110 D C 0.092 176.540 176.300 0.247 0.000 1.149 110 D CA 1.463 55.636 54.000 0.288 0.000 0.878 110 D CB 0.831 41.755 40.800 0.206 0.000 1.198 110 D HN 0.750 nan 8.370 nan 0.000 0.446 111 A N 0.925 123.953 122.820 0.347 0.000 2.408 111 A HA 0.669 4.988 4.320 -0.002 0.000 0.295 111 A C -0.480 177.306 177.584 0.336 0.000 1.040 111 A CA -0.690 51.512 52.037 0.275 0.000 0.707 111 A CB 1.420 20.561 19.000 0.235 0.000 1.235 111 A HN 0.548 nan 8.150 nan 0.000 0.418 112 A N 3.804 126.765 122.820 0.234 0.000 2.371 112 A HA 0.758 5.077 4.320 -0.002 0.000 0.257 112 A C -2.256 175.398 177.584 0.115 0.000 1.089 112 A CA -1.367 50.780 52.037 0.183 0.000 0.794 112 A CB -0.195 18.883 19.000 0.131 0.000 1.029 112 A HN 0.606 nan 8.150 nan 0.000 0.488 113 P HA 0.153 nan 4.420 nan 0.000 0.279 113 P C -0.340 176.982 177.300 0.037 0.000 1.239 113 P CA 0.090 63.222 63.100 0.053 0.000 0.789 113 P CB 1.022 32.599 31.700 -0.205 0.000 0.933 114 T N 2.144 116.746 114.554 0.078 0.000 2.738 114 T HA 0.326 4.675 4.350 -0.002 0.000 0.298 114 T C -0.300 174.429 174.700 0.048 0.000 0.962 114 T CA -0.472 61.658 62.100 0.050 0.000 0.972 114 T CB -0.371 68.532 68.868 0.058 0.000 0.928 114 T HN 0.092 nan 8.240 nan 0.000 0.474 115 V N 5.330 125.245 119.914 0.002 0.000 2.509 115 V HA 0.566 4.685 4.120 -0.002 0.000 0.284 115 V C 0.301 176.366 176.094 -0.048 0.000 1.047 115 V CA -0.595 61.692 62.300 -0.022 0.000 0.952 115 V CB 1.614 33.389 31.823 -0.080 0.000 0.988 115 V HN 0.994 nan 8.190 nan 0.000 0.469 116 S N 4.734 120.394 115.700 -0.066 0.000 2.557 116 S HA 0.670 5.139 4.470 -0.002 0.000 0.291 116 S C -0.631 173.689 174.600 -0.467 0.000 1.116 116 S CA -0.392 57.649 58.200 -0.264 0.000 0.992 116 S CB 1.792 64.879 63.200 -0.189 0.000 1.028 116 S HN 0.670 nan 8.310 nan 0.000 0.484 117 I N 2.880 123.110 120.570 -0.567 0.000 2.603 117 I HA 0.689 4.858 4.170 -0.002 0.000 0.300 117 I C -1.845 173.875 176.117 -0.662 0.000 1.017 117 I CA -1.021 60.051 61.300 -0.379 0.000 1.098 117 I CB 0.992 38.986 38.000 -0.010 0.000 1.279 117 I HN 0.552 nan 8.210 nan 0.000 0.437 118 F N 6.177 126.081 119.950 -0.078 0.000 2.569 118 F HA 0.581 5.107 4.527 -0.001 0.000 0.312 118 F C -2.436 173.184 175.800 -0.301 0.000 1.109 118 F CA -2.052 55.821 58.000 -0.211 0.000 0.919 118 F CB 1.549 40.433 39.000 -0.194 0.000 1.211 118 F HN 0.229 nan 8.300 nan 0.000 0.446 119 P HA 0.384 nan 4.420 nan 0.000 0.281 119 P C -2.684 174.489 177.300 -0.212 0.000 1.264 119 P CA -1.713 61.134 63.100 -0.422 0.000 0.824 119 P CB 0.397 31.717 31.700 -0.632 0.000 1.092 120 P HA 0.044 nan 4.420 nan 0.000 0.266 120 P C -0.090 177.090 177.300 -0.200 0.000 1.195 120 P CA 0.162 63.083 63.100 -0.298 0.000 0.768 120 P CB 0.127 31.512 31.700 -0.526 0.000 0.838 121 S N 0.907 116.515 115.700 -0.153 0.000 2.593 121 S HA 0.087 4.556 4.470 -0.002 0.000 0.269 121 S C 1.396 175.942 174.600 -0.091 0.000 1.334 121 S CA 0.100 58.237 58.200 -0.106 0.000 1.015 121 S CB 0.420 63.565 63.200 -0.092 0.000 0.912 121 S HN 0.463 nan 8.310 nan 0.000 0.541 122 S N 1.240 116.906 115.700 -0.057 0.000 2.383 122 S HA -0.195 4.274 4.470 -0.002 0.000 0.229 122 S C 1.435 176.010 174.600 -0.042 0.000 1.030 122 S CA 1.231 59.408 58.200 -0.038 0.000 1.002 122 S CB -0.869 62.320 63.200 -0.018 0.000 0.829 122 S HN 0.857 nan 8.310 nan 0.000 0.467 123 E N 1.305 121.478 120.200 -0.046 0.000 2.085 123 E HA -0.240 4.109 4.350 -0.002 0.000 0.194 123 E C 2.324 178.893 176.600 -0.051 0.000 0.994 123 E CA 1.347 57.721 56.400 -0.043 0.000 0.801 123 E CB -0.245 29.429 29.700 -0.043 0.000 0.743 123 E HN 0.711 nan 8.360 nan 0.000 0.453 124 Q N 0.307 120.065 119.800 -0.071 0.000 2.137 124 Q HA -0.125 4.214 4.340 -0.002 0.000 0.198 124 Q C 2.165 178.115 176.000 -0.084 0.000 0.960 124 Q CA 0.394 56.148 55.803 -0.083 0.000 0.847 124 Q CB 0.199 28.871 28.738 -0.110 0.000 0.915 124 Q HN 0.166 nan 8.270 nan 0.000 0.448 125 L N 0.673 121.842 121.223 -0.091 0.000 2.012 125 L HA -0.168 4.171 4.340 -0.002 0.000 0.210 125 L C 2.344 179.192 176.870 -0.036 0.000 1.073 125 L CA 1.920 56.717 54.840 -0.073 0.000 0.748 125 L CB -1.405 40.622 42.059 -0.053 0.000 0.891 125 L HN 0.227 nan 8.230 nan 0.000 0.431 126 T N -0.692 113.844 114.554 -0.030 0.000 2.802 126 T HA -0.157 4.192 4.350 -0.002 0.000 0.269 126 T C 1.572 176.260 174.700 -0.019 0.000 1.062 126 T CA 1.636 63.724 62.100 -0.019 0.000 1.133 126 T CB -0.097 68.760 68.868 -0.019 0.000 0.852 126 T HN 0.311 nan 8.240 nan 0.000 0.485 127 S N -0.539 115.145 115.700 -0.028 0.000 2.582 127 S HA 0.439 4.908 4.470 -0.002 0.000 0.234 127 S C 1.591 176.176 174.600 -0.024 0.000 0.961 127 S CA 0.238 58.424 58.200 -0.025 0.000 0.953 127 S CB 0.530 63.713 63.200 -0.029 0.000 0.800 127 S HN 0.682 nan 8.310 nan 0.000 0.471 128 G N 1.238 110.025 108.800 -0.023 0.000 2.184 128 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.264 128 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.264 128 G C 0.321 175.203 174.900 -0.031 0.000 0.975 128 G CA -0.148 44.942 45.100 -0.017 0.000 0.642 128 G HN 0.837 nan 8.290 nan 0.000 0.536 129 G N -0.847 107.921 108.800 -0.054 0.000 2.437 129 G HA2 0.798 4.757 3.960 -0.002 0.000 0.319 129 G HA3 0.798 4.757 3.960 -0.002 0.000 0.319 129 G C -0.166 174.658 174.900 -0.128 0.000 1.158 129 G CA 0.004 45.059 45.100 -0.075 0.000 0.899 129 G HN 1.674 nan 8.290 nan 0.000 0.502 130 A N 0.847 123.571 122.820 -0.160 0.000 2.872 130 A HA 0.621 4.940 4.320 -0.002 0.000 0.305 130 A C -0.175 177.240 177.584 -0.283 0.000 1.171 130 A CA -0.458 51.404 52.037 -0.291 0.000 0.782 130 A CB 0.639 19.407 19.000 -0.388 0.000 1.329 130 A HN 0.644 nan 8.150 nan 0.000 0.432 131 S N 0.777 116.325 115.700 -0.253 0.000 2.457 131 S HA 0.502 4.971 4.470 -0.002 0.000 0.289 131 S C -0.002 174.450 174.600 -0.247 0.000 1.163 131 S CA -0.458 57.604 58.200 -0.230 0.000 1.078 131 S CB 1.487 64.585 63.200 -0.170 0.000 0.987 131 S HN 1.448 nan 8.310 nan 0.000 0.482 132 V N 5.252 125.003 119.914 -0.271 0.000 2.384 132 V HA 0.676 4.795 4.120 -0.002 0.000 0.287 132 V C -0.599 175.434 176.094 -0.102 0.000 1.020 132 V CA -0.360 61.852 62.300 -0.148 0.000 0.850 132 V CB 1.130 32.911 31.823 -0.069 0.000 0.987 132 V HN 0.608 nan 8.190 nan 0.000 0.436 133 V N 5.736 125.701 119.914 0.085 0.000 2.732 133 V HA 0.574 4.693 4.120 -0.002 0.000 0.310 133 V C -0.039 176.219 176.094 0.274 0.000 1.053 133 V CA -0.474 61.901 62.300 0.127 0.000 0.957 133 V CB 1.684 33.425 31.823 -0.137 0.000 1.018 133 V HN 1.054 nan 8.190 nan 0.000 0.452 134 c N 4.526 123.239 118.600 0.188 0.000 2.481 134 c HA 0.697 5.266 4.570 -0.002 0.000 0.324 134 c C -1.061 173.033 174.090 0.006 0.000 1.170 134 c CA -0.658 55.698 56.329 0.046 0.000 1.361 134 c CB 0.222 42.709 42.510 -0.039 0.000 1.977 134 c HN 0.660 nan 8.230 nan 0.000 0.459 135 F N 5.674 125.723 119.950 0.165 0.000 2.427 135 F HA 0.627 5.153 4.527 -0.002 0.000 0.346 135 F C 0.023 175.854 175.800 0.051 0.000 1.120 135 F CA -1.014 57.067 58.000 0.135 0.000 1.033 135 F CB 1.332 40.468 39.000 0.227 0.000 1.126 135 F HN 0.305 nan 8.300 nan 0.000 0.462 136 L N 5.101 126.475 121.223 0.251 0.000 2.356 136 L HA 0.398 4.737 4.340 -0.002 0.000 0.264 136 L C -0.391 176.657 176.870 0.296 0.000 1.029 136 L CA -0.287 54.640 54.840 0.146 0.000 0.897 136 L CB 0.130 42.171 42.059 -0.029 0.000 1.256 136 L HN 0.416 nan 8.230 nan 0.000 0.444 137 N N 1.666 120.503 118.700 0.229 0.000 2.492 137 N HA 0.290 5.029 4.740 -0.002 0.000 0.289 137 N C -0.165 175.463 175.510 0.197 0.000 1.133 137 N CA -0.748 52.413 53.050 0.183 0.000 0.961 137 N CB 0.924 39.462 38.487 0.086 0.000 1.186 137 N HN 0.347 nan 8.380 nan 0.000 0.493 138 N N -0.256 118.496 118.700 0.088 0.000 2.642 138 N HA -0.216 4.523 4.740 -0.002 0.000 0.269 138 N C -1.314 174.288 175.510 0.153 0.000 1.073 138 N CA 0.652 53.731 53.050 0.047 0.000 0.748 138 N CB -1.445 37.069 38.487 0.044 0.000 0.894 138 N HN 0.469 nan 8.380 nan 0.000 0.548 139 F N -1.776 118.239 119.950 0.109 0.000 2.618 139 F HA 0.865 5.391 4.527 -0.002 0.000 0.332 139 F C -0.448 175.559 175.800 0.345 0.000 1.061 139 F CA -1.457 56.617 58.000 0.124 0.000 0.974 139 F CB 1.384 40.300 39.000 -0.139 0.000 1.310 139 F HN 0.021 nan 8.300 nan 0.000 0.491 140 Y N 1.732 122.363 120.300 0.550 0.000 2.424 140 Y HA 0.437 4.986 4.550 -0.002 0.000 0.323 140 Y C -2.960 173.271 175.900 0.552 0.000 1.174 140 Y CA -2.213 56.195 58.100 0.513 0.000 1.060 140 Y CB 2.226 40.841 38.460 0.258 0.000 1.314 140 Y HN 0.530 nan 8.280 nan 0.000 0.439 141 P HA 0.059 nan 4.420 nan 0.000 0.274 141 P C -0.128 177.260 177.300 0.147 0.000 1.260 141 P CA -0.105 62.754 63.100 -0.403 0.000 0.793 141 P CB 0.966 32.512 31.700 -0.258 0.000 1.048 142 K N -0.139 120.127 120.400 -0.224 0.000 2.362 142 K HA -0.043 4.276 4.320 -0.002 0.000 0.200 142 K C -0.246 176.476 176.600 0.203 0.000 1.046 142 K CA 1.010 57.144 56.287 -0.256 0.000 0.952 142 K CB -0.475 31.354 32.500 -1.120 0.000 0.753 142 K HN 0.338 nan 8.250 nan 0.000 0.466 143 D N 2.065 122.533 120.400 0.113 0.000 2.344 143 D HA 0.182 4.821 4.640 -0.002 0.000 0.253 143 D C -0.384 176.071 176.300 0.258 0.000 1.255 143 D CA 0.277 54.349 54.000 0.120 0.000 0.894 143 D CB 0.747 41.550 40.800 0.005 0.000 1.067 143 D HN 0.233 nan 8.370 nan 0.000 0.492 144 I N 1.758 122.498 120.570 0.283 0.000 3.074 144 I HA 0.287 4.456 4.170 -0.002 0.000 0.310 144 I C -1.469 174.737 176.117 0.147 0.000 1.153 144 I CA -0.905 60.482 61.300 0.145 0.000 0.993 144 I CB 2.292 40.142 38.000 -0.250 0.000 1.237 144 I HN 0.060 nan 8.210 nan 0.000 0.443 145 N N 3.960 122.685 118.700 0.041 0.000 2.352 145 N HA 0.576 5.315 4.740 -0.002 0.000 0.291 145 N C -1.634 173.854 175.510 -0.037 0.000 1.040 145 N CA -0.442 52.634 53.050 0.044 0.000 0.864 145 N CB 2.493 41.002 38.487 0.036 0.000 1.440 145 N HN 0.151 nan 8.380 nan 0.000 0.483 146 V N 1.688 121.580 119.914 -0.038 0.000 2.555 146 V HA 0.514 4.633 4.120 -0.002 0.000 0.302 146 V C -0.273 175.767 176.094 -0.089 0.000 1.038 146 V CA -0.663 61.562 62.300 -0.124 0.000 0.887 146 V CB 1.715 33.430 31.823 -0.179 0.000 0.991 146 V HN 0.533 nan 8.190 nan 0.000 0.434 147 K N 3.013 123.315 120.400 -0.163 0.000 2.378 147 K HA 0.488 4.807 4.320 -0.002 0.000 0.252 147 K C -1.728 174.756 176.600 -0.193 0.000 0.931 147 K CA -0.538 55.698 56.287 -0.084 0.000 0.794 147 K CB 2.534 35.004 32.500 -0.050 0.000 1.181 147 K HN 0.580 nan 8.250 nan 0.000 0.425 148 W N 2.252 123.548 121.300 -0.007 0.000 2.478 148 W HA 0.374 5.033 4.660 -0.002 0.000 0.318 148 W C -0.086 176.415 176.519 -0.029 0.000 1.062 148 W CA -0.449 56.895 57.345 -0.001 0.000 1.210 148 W CB 1.363 30.836 29.460 0.023 0.000 1.325 148 W HN 0.167 nan 8.180 nan 0.000 0.496 149 K N 4.206 124.709 120.400 0.172 0.000 2.397 149 K HA 0.571 4.890 4.320 -0.002 0.000 0.253 149 K C -0.989 175.579 176.600 -0.053 0.000 0.932 149 K CA -0.813 55.494 56.287 0.033 0.000 0.795 149 K CB 2.039 34.520 32.500 -0.032 0.000 1.159 149 K HN 0.353 nan 8.250 nan 0.000 0.424 150 I N 2.984 123.449 120.570 -0.176 0.000 2.382 150 I HA 0.111 4.280 4.170 -0.002 0.000 0.285 150 I C -0.490 175.412 176.117 -0.358 0.000 1.007 150 I CA -0.404 60.626 61.300 -0.451 0.000 1.142 150 I CB 1.394 39.044 38.000 -0.583 0.000 1.289 150 I HN 0.673 nan 8.210 nan 0.000 0.453 151 D N 5.307 125.508 120.400 -0.333 0.000 2.837 151 D HA -0.203 4.436 4.640 -0.002 0.000 0.230 151 D C 1.145 177.373 176.300 -0.120 0.000 1.152 151 D CA 1.750 55.639 54.000 -0.185 0.000 0.736 151 D CB -0.819 39.924 40.800 -0.095 0.000 1.084 151 D HN 1.132 nan 8.370 nan 0.000 0.429 152 G N -1.175 107.553 108.800 -0.120 0.000 2.284 152 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.230 152 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.230 152 G C 0.441 175.302 174.900 -0.065 0.000 1.021 152 G CA 0.486 45.539 45.100 -0.078 0.000 0.619 152 G HN 0.459 nan 8.290 nan 0.000 0.510 153 K N 1.884 122.236 120.400 -0.079 0.000 2.322 153 K HA 0.487 4.806 4.320 -0.002 0.000 0.283 153 K C 0.295 176.868 176.600 -0.045 0.000 1.042 153 K CA -0.279 55.973 56.287 -0.058 0.000 0.958 153 K CB 0.767 33.227 32.500 -0.066 0.000 0.984 153 K HN 0.343 nan 8.250 nan 0.000 0.473 154 E N 3.329 123.520 120.200 -0.015 0.000 2.259 154 E HA 0.076 4.425 4.350 -0.002 0.000 0.281 154 E C -0.797 175.821 176.600 0.030 0.000 1.037 154 E CA -0.665 55.745 56.400 0.016 0.000 0.854 154 E CB 0.659 30.370 29.700 0.018 0.000 1.051 154 E HN 0.276 nan 8.360 nan 0.000 0.409 155 R N 3.495 124.036 120.500 0.069 0.000 2.255 155 R HA 0.114 4.453 4.340 -0.002 0.000 0.326 155 R C 0.425 176.780 176.300 0.093 0.000 0.986 155 R CA 0.236 56.373 56.100 0.062 0.000 0.847 155 R CB 0.702 31.037 30.300 0.058 0.000 1.111 155 R HN 0.623 nan 8.270 nan 0.000 0.452 156 Q N 2.046 121.882 119.800 0.060 0.000 2.324 156 Q HA 0.163 4.502 4.340 -0.002 0.000 0.207 156 Q C -0.252 175.780 176.000 0.053 0.000 0.928 156 Q CA 0.483 56.326 55.803 0.067 0.000 0.890 156 Q CB 0.330 29.098 28.738 0.050 0.000 1.001 156 Q HN 0.558 nan 8.270 nan 0.000 0.517 157 N N -0.365 118.353 118.700 0.029 0.000 2.509 157 N HA 0.380 5.119 4.740 -0.002 0.000 0.287 157 N C 0.255 175.759 175.510 -0.010 0.000 1.121 157 N CA 0.738 53.797 53.050 0.015 0.000 0.977 157 N CB 1.408 39.902 38.487 0.012 0.000 1.167 157 N HN 0.274 nan 8.380 nan 0.000 0.476 158 G N -0.922 107.868 108.800 -0.017 0.000 2.157 158 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.239 158 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.239 158 G C -0.096 174.752 174.900 -0.087 0.000 0.982 158 G CA 0.310 45.380 45.100 -0.051 0.000 0.650 158 G HN 0.756 nan 8.290 nan 0.000 0.527 159 V N -1.199 118.687 119.914 -0.047 0.000 2.539 159 V HA 0.899 5.018 4.120 -0.002 0.000 0.292 159 V C 0.130 176.243 176.094 0.031 0.000 1.045 159 V CA -0.943 61.335 62.300 -0.036 0.000 0.945 159 V CB 1.965 33.834 31.823 0.077 0.000 0.993 159 V HN 0.943 nan 8.190 nan 0.000 0.464 160 L N 4.689 125.936 121.223 0.040 0.000 2.376 160 L HA 0.700 5.039 4.340 -0.002 0.000 0.275 160 L C -1.024 175.905 176.870 0.098 0.000 0.987 160 L CA -0.347 54.533 54.840 0.068 0.000 0.828 160 L CB 1.740 43.822 42.059 0.037 0.000 1.249 160 L HN 0.811 nan 8.230 nan 0.000 0.409 161 N N 2.751 121.525 118.700 0.123 0.000 2.321 161 N HA 0.594 5.333 4.740 -0.002 0.000 0.299 161 N C -1.395 174.209 175.510 0.156 0.000 1.048 161 N CA -0.496 52.604 53.050 0.083 0.000 0.836 161 N CB 2.199 40.731 38.487 0.075 0.000 1.269 161 N HN 0.625 nan 8.380 nan 0.000 0.486 162 S N 0.443 116.192 115.700 0.081 0.000 2.619 162 S HA 0.503 4.972 4.470 -0.002 0.000 0.280 162 S C -1.107 173.605 174.600 0.186 0.000 1.150 162 S CA -0.992 57.345 58.200 0.230 0.000 0.978 162 S CB 1.433 64.741 63.200 0.179 0.000 1.041 162 S HN 0.445 nan 8.310 nan 0.000 0.485 163 W N 2.449 123.818 121.300 0.115 0.000 2.448 163 W HA 0.441 5.100 4.660 -0.002 0.000 0.339 163 W C 0.697 177.275 176.519 0.098 0.000 1.124 163 W CA -0.631 56.787 57.345 0.121 0.000 1.262 163 W CB 2.357 31.871 29.460 0.091 0.000 1.251 163 W HN 0.864 nan 8.180 nan 0.000 0.597 164 T N -1.395 113.347 114.554 0.312 0.000 2.810 164 T HA 0.180 4.529 4.350 -0.002 0.000 0.277 164 T C -0.169 174.686 174.700 0.258 0.000 0.973 164 T CA -0.641 61.581 62.100 0.204 0.000 0.949 164 T CB 1.668 70.602 68.868 0.109 0.000 1.075 164 T HN 0.219 nan 8.240 nan 0.000 0.537 165 D N -0.281 120.225 120.400 0.177 0.000 2.340 165 D HA 0.145 4.784 4.640 -0.002 0.000 0.251 165 D C 0.018 176.400 176.300 0.137 0.000 1.080 165 D CA -0.426 53.691 54.000 0.195 0.000 0.971 165 D CB 1.417 42.288 40.800 0.118 0.000 1.137 165 D HN 0.627 nan 8.370 nan 0.000 0.475 166 Q N 1.242 121.107 119.800 0.107 0.000 2.304 166 Q HA -0.121 4.218 4.340 -0.002 0.000 0.315 166 Q C -0.332 175.568 176.000 -0.166 0.000 1.075 166 Q CA 0.080 55.723 55.803 -0.267 0.000 0.988 166 Q CB 0.341 28.962 28.738 -0.195 0.000 1.146 166 Q HN 0.218 nan 8.270 nan 0.000 0.383 167 N N 1.468 120.030 118.700 -0.230 0.000 2.452 167 N HA -0.004 4.735 4.740 -0.002 0.000 0.266 167 N C -0.139 175.314 175.510 -0.095 0.000 1.175 167 N CA 0.305 53.278 53.050 -0.130 0.000 0.945 167 N CB 0.830 39.238 38.487 -0.131 0.000 1.063 167 N HN 0.532 nan 8.380 nan 0.000 0.472 168 S N 2.448 118.117 115.700 -0.053 0.000 2.595 168 S HA -0.072 4.397 4.470 -0.002 0.000 0.235 168 S C 1.226 175.807 174.600 -0.032 0.000 0.974 168 S CA 0.773 58.955 58.200 -0.030 0.000 0.942 168 S CB 0.125 63.319 63.200 -0.010 0.000 0.766 168 S HN 0.535 nan 8.310 nan 0.000 0.536 169 K N 1.253 121.626 120.400 -0.045 0.000 2.424 169 K HA 0.081 4.399 4.320 -0.002 0.000 0.198 169 K C 0.809 177.378 176.600 -0.050 0.000 1.190 169 K CA 0.866 57.130 56.287 -0.039 0.000 0.935 169 K CB 0.482 32.963 32.500 -0.031 0.000 1.087 169 K HN 0.302 nan 8.250 nan 0.000 0.524 170 D N -1.706 118.652 120.400 -0.069 0.000 2.520 170 D HA 0.112 4.751 4.640 -0.002 0.000 0.223 170 D C -0.443 175.786 176.300 -0.117 0.000 1.186 170 D CA 0.336 54.290 54.000 -0.078 0.000 0.821 170 D CB 0.402 41.167 40.800 -0.057 0.000 1.072 170 D HN -0.036 nan 8.370 nan 0.000 0.518 171 S N -0.496 115.118 115.700 -0.142 0.000 3.270 171 S HA -0.189 4.279 4.470 -0.002 0.000 0.293 171 S C 0.692 175.141 174.600 -0.252 0.000 1.278 171 S CA 1.330 59.411 58.200 -0.199 0.000 1.038 171 S CB -2.648 60.426 63.200 -0.208 0.000 1.218 171 S HN 0.833 nan 8.310 nan 0.000 0.659 172 T N -1.043 113.374 114.554 -0.227 0.000 2.881 172 T HA 0.725 5.074 4.350 -0.002 0.000 0.278 172 T C -0.142 174.248 174.700 -0.516 0.000 0.982 172 T CA -0.580 61.391 62.100 -0.215 0.000 0.989 172 T CB 0.856 69.676 68.868 -0.081 0.000 1.058 172 T HN 0.168 nan 8.240 nan 0.000 0.529 173 Y N -0.810 119.303 120.300 -0.311 0.000 2.602 173 Y HA 0.702 5.251 4.550 -0.002 0.000 0.330 173 Y C 0.631 176.111 175.900 -0.701 0.000 1.114 173 Y CA -0.905 56.903 58.100 -0.488 0.000 1.182 173 Y CB 2.363 40.436 38.460 -0.644 0.000 1.305 173 Y HN 0.786 nan 8.280 nan 0.000 0.502 174 S N 1.433 117.015 115.700 -0.196 0.000 2.607 174 S HA 0.737 5.206 4.470 -0.002 0.000 0.273 174 S C -1.515 173.126 174.600 0.068 0.000 1.148 174 S CA -0.886 57.286 58.200 -0.046 0.000 0.833 174 S CB 2.115 65.303 63.200 -0.020 0.000 1.130 174 S HN 0.619 nan 8.310 nan 0.000 0.470 175 M N 2.227 121.889 119.600 0.102 0.000 2.471 175 M HA 0.513 4.992 4.480 -0.002 0.000 0.284 175 M C -1.861 174.469 176.300 0.050 0.000 1.203 175 M CA -0.366 54.861 55.300 -0.120 0.000 0.915 175 M CB 2.015 34.286 32.600 -0.547 0.000 1.734 175 M HN 0.730 nan 8.290 nan 0.000 0.485 176 S N 2.010 117.750 115.700 0.067 0.000 2.561 176 S HA 0.669 5.138 4.470 -0.002 0.000 0.303 176 S C -1.061 173.597 174.600 0.097 0.000 1.110 176 S CA -0.602 57.743 58.200 0.243 0.000 1.034 176 S CB 1.870 65.335 63.200 0.442 0.000 1.010 176 S HN 0.664 nan 8.310 nan 0.000 0.482 177 S N 2.371 118.150 115.700 0.132 0.000 2.449 177 S HA 0.683 5.151 4.470 -0.002 0.000 0.310 177 S C -0.732 174.069 174.600 0.336 0.000 1.096 177 S CA -0.362 57.974 58.200 0.227 0.000 1.095 177 S CB 0.819 64.182 63.200 0.271 0.000 1.007 177 S HN 0.817 nan 8.310 nan 0.000 0.474 178 T N 5.227 119.881 114.554 0.167 0.000 2.792 178 T HA 0.451 4.800 4.350 -0.002 0.000 0.280 178 T C -0.960 173.578 174.700 -0.271 0.000 0.990 178 T CA -0.426 61.660 62.100 -0.024 0.000 0.960 178 T CB 1.105 69.948 68.868 -0.042 0.000 0.939 178 T HN 0.523 nan 8.240 nan 0.000 0.439 179 L N 4.056 124.871 121.223 -0.681 0.000 2.272 179 L HA 0.586 4.925 4.340 -0.002 0.000 0.289 179 L C -0.271 176.334 176.870 -0.443 0.000 1.032 179 L CA 0.129 54.477 54.840 -0.819 0.000 0.810 179 L CB 1.052 42.218 42.059 -1.490 0.000 1.205 179 L HN 0.590 nan 8.230 nan 0.000 0.422 180 T N 6.652 121.043 114.554 -0.272 0.000 2.758 180 T HA 0.726 5.075 4.350 -0.002 0.000 0.285 180 T C -0.375 174.254 174.700 -0.119 0.000 0.981 180 T CA -0.292 61.703 62.100 -0.174 0.000 0.965 180 T CB 0.767 69.565 68.868 -0.117 0.000 0.927 180 T HN 0.444 nan 8.240 nan 0.000 0.448 181 L N 1.534 122.699 121.223 -0.095 0.000 2.277 181 L HA 0.746 5.085 4.340 -0.002 0.000 0.254 181 L C 0.735 177.595 176.870 -0.017 0.000 1.044 181 L CA -1.319 53.508 54.840 -0.022 0.000 0.842 181 L CB 1.350 43.441 42.059 0.054 0.000 1.422 181 L HN 0.613 nan 8.230 nan 0.000 0.422 182 T N -3.589 110.981 114.554 0.027 0.000 2.847 182 T HA 0.256 4.605 4.350 -0.002 0.000 0.279 182 T C 0.774 175.507 174.700 0.056 0.000 0.984 182 T CA -0.545 61.569 62.100 0.022 0.000 0.988 182 T CB 1.274 70.161 68.868 0.031 0.000 1.040 182 T HN 0.711 nan 8.240 nan 0.000 0.528 183 K N 0.237 120.661 120.400 0.040 0.000 2.097 183 K HA -0.172 4.147 4.320 -0.002 0.000 0.206 183 K C 1.419 178.108 176.600 0.149 0.000 1.049 183 K CA 1.758 58.093 56.287 0.080 0.000 0.933 183 K CB -0.266 32.260 32.500 0.042 0.000 0.717 183 K HN 0.611 nan 8.250 nan 0.000 0.442 184 D N 0.667 121.128 120.400 0.102 0.000 2.097 184 D HA -0.172 4.467 4.640 -0.002 0.000 0.197 184 D C 1.811 178.181 176.300 0.117 0.000 0.984 184 D CA 1.041 55.095 54.000 0.091 0.000 0.826 184 D CB -0.106 40.727 40.800 0.056 0.000 0.973 184 D HN 0.380 nan 8.370 nan 0.000 0.460 185 E N -0.059 120.227 120.200 0.144 0.000 2.051 185 E HA -0.191 4.158 4.350 -0.002 0.000 0.192 185 E C 2.145 178.937 176.600 0.319 0.000 0.991 185 E CA 0.608 57.128 56.400 0.200 0.000 0.799 185 E CB -0.131 29.679 29.700 0.184 0.000 0.748 185 E HN 0.296 nan 8.360 nan 0.000 0.449 186 Y N 1.940 122.343 120.300 0.173 0.000 2.097 186 Y HA -0.218 4.331 4.550 -0.002 0.000 0.282 186 Y C 1.801 177.848 175.900 0.245 0.000 1.152 186 Y CA 2.088 60.315 58.100 0.210 0.000 1.136 186 Y CB -0.132 38.345 38.460 0.028 0.000 0.975 186 Y HN 0.026 nan 8.280 nan 0.000 0.498 187 E N -0.152 120.127 120.200 0.133 0.000 2.409 187 E HA -0.166 4.183 4.350 -0.002 0.000 0.198 187 E C 2.026 178.592 176.600 -0.056 0.000 1.024 187 E CA 0.533 56.930 56.400 -0.006 0.000 0.861 187 E CB -0.121 29.633 29.700 0.090 0.000 0.788 187 E HN 0.553 nan 8.360 nan 0.000 0.521 188 R N -0.057 120.402 120.500 -0.068 0.000 2.236 188 R HA 0.035 4.374 4.340 -0.002 0.000 0.208 188 R C 0.965 176.989 176.300 -0.459 0.000 1.036 188 R CA 0.548 56.486 56.100 -0.270 0.000 1.001 188 R CB 0.194 30.256 30.300 -0.396 0.000 0.896 188 R HN 0.235 nan 8.270 nan 0.000 0.464 189 H N -1.853 117.169 119.070 -0.079 0.000 2.810 189 H HA 0.190 4.745 4.556 -0.002 0.000 0.316 189 H C 0.317 175.546 175.328 -0.164 0.000 1.426 189 H CA -0.662 55.296 56.048 -0.149 0.000 1.413 189 H CB 1.388 30.995 29.762 -0.260 0.000 1.874 189 H HN -0.041 nan 8.280 nan 0.000 0.737 190 N N -0.232 118.418 118.700 -0.082 0.000 2.742 190 N HA -0.057 4.682 4.740 -0.002 0.000 0.233 190 N C -0.148 175.251 175.510 -0.183 0.000 1.033 190 N CA 0.238 53.228 53.050 -0.100 0.000 0.993 190 N CB 0.701 39.142 38.487 -0.076 0.000 1.544 190 N HN 0.477 nan 8.380 nan 0.000 0.459 191 S N -0.214 115.300 115.700 -0.310 0.000 2.509 191 S HA 0.485 4.954 4.470 -0.002 0.000 0.297 191 S C -1.329 172.907 174.600 -0.606 0.000 1.118 191 S CA -0.610 57.377 58.200 -0.355 0.000 1.074 191 S CB 1.134 64.207 63.200 -0.211 0.000 1.038 191 S HN 0.215 nan 8.310 nan 0.000 0.498 192 Y N 0.825 120.843 120.300 -0.471 0.000 2.331 192 Y HA 0.495 5.044 4.550 -0.002 0.000 0.334 192 Y C 0.374 176.219 175.900 -0.091 0.000 0.960 192 Y CA -0.577 57.381 58.100 -0.236 0.000 1.130 192 Y CB 2.312 40.620 38.460 -0.253 0.000 1.164 192 Y HN 0.697 nan 8.280 nan 0.000 0.458 193 T N 2.775 117.378 114.554 0.081 0.000 2.807 193 T HA 0.299 4.648 4.350 -0.002 0.000 0.279 193 T C -1.120 173.470 174.700 -0.184 0.000 0.993 193 T CA -0.497 61.586 62.100 -0.027 0.000 0.970 193 T CB 0.993 69.817 68.868 -0.073 0.000 0.950 193 T HN 0.723 nan 8.240 nan 0.000 0.441 194 c N 4.579 122.965 118.600 -0.357 0.000 2.271 194 c HA 0.512 5.081 4.570 -0.002 0.000 0.323 194 c C -0.129 173.721 174.090 -0.400 0.000 1.245 194 c CA -0.491 55.423 56.329 -0.692 0.000 1.548 194 c CB -1.033 41.074 42.510 -0.671 0.000 2.214 194 c HN 0.876 nan 8.230 nan 0.000 0.477 195 E N 3.525 123.507 120.200 -0.364 0.000 2.171 195 E HA 0.666 5.014 4.350 -0.002 0.000 0.271 195 E C -0.698 175.773 176.600 -0.215 0.000 0.916 195 E CA -0.314 55.951 56.400 -0.225 0.000 0.774 195 E CB 2.012 31.619 29.700 -0.155 0.000 1.128 195 E HN 0.802 nan 8.360 nan 0.000 0.403 196 A N 1.920 124.636 122.820 -0.173 0.000 2.371 196 A HA 0.599 4.918 4.320 -0.002 0.000 0.311 196 A C -0.473 177.050 177.584 -0.101 0.000 1.068 196 A CA -0.788 51.151 52.037 -0.163 0.000 0.744 196 A CB 1.352 20.219 19.000 -0.221 0.000 1.239 196 A HN 0.547 nan 8.150 nan 0.000 0.435 197 T N 0.075 114.590 114.554 -0.065 0.000 2.786 197 T HA 0.676 5.025 4.350 -0.002 0.000 0.283 197 T C -0.595 174.129 174.700 0.039 0.000 0.992 197 T CA -0.415 61.676 62.100 -0.016 0.000 0.954 197 T CB 0.779 69.638 68.868 -0.015 0.000 0.934 197 T HN 0.780 nan 8.240 nan 0.000 0.440 198 H N 1.882 120.902 119.070 -0.084 0.000 2.928 198 H HA 0.372 4.927 4.556 -0.002 0.000 0.371 198 H C 0.727 176.038 175.328 -0.028 0.000 1.186 198 H CA -0.836 55.166 56.048 -0.076 0.000 1.134 198 H CB 2.359 32.042 29.762 -0.131 0.000 1.824 198 H HN 0.670 nan 8.280 nan 0.000 0.554 199 K N 0.806 120.931 120.400 -0.459 0.000 2.144 199 K HA -0.156 4.163 4.320 -0.002 0.000 0.209 199 K C 1.277 177.793 176.600 -0.140 0.000 1.047 199 K CA 2.329 58.439 56.287 -0.294 0.000 0.927 199 K CB -0.341 31.948 32.500 -0.351 0.000 0.716 199 K HN 0.706 nan 8.250 nan 0.000 0.454 200 T N -2.285 112.218 114.554 -0.085 0.000 3.155 200 T HA 0.043 4.391 4.350 -0.002 0.000 0.264 200 T C 1.435 176.172 174.700 0.061 0.000 1.160 200 T CA 1.083 63.222 62.100 0.065 0.000 1.075 200 T CB 0.234 69.230 68.868 0.214 0.000 0.921 200 T HN 0.052 nan 8.240 nan 0.000 0.533 201 S N -0.908 114.815 115.700 0.037 0.000 2.918 201 S HA 0.430 4.899 4.470 -0.002 0.000 0.264 201 S C 1.813 176.418 174.600 0.009 0.000 1.078 201 S CA 0.985 59.200 58.200 0.026 0.000 0.918 201 S CB 0.022 63.239 63.200 0.029 0.000 0.882 201 S HN 0.825 nan 8.310 nan 0.000 0.466 202 T N 1.546 116.100 114.554 0.001 0.000 13.126 202 T HA -0.240 4.109 4.350 -0.002 0.000 0.416 202 T C 0.566 175.262 174.700 -0.007 0.000 1.468 202 T CA 1.592 63.689 62.100 -0.005 0.000 2.402 202 T CB -2.548 66.319 68.868 -0.003 0.000 2.777 202 T HN 1.037 nan 8.240 nan 0.000 0.620 203 S N 3.996 119.692 115.700 -0.006 0.000 2.499 203 S HA 0.627 5.096 4.470 -0.002 0.000 0.279 203 S C -2.466 172.125 174.600 -0.015 0.000 1.219 203 S CA -0.729 57.464 58.200 -0.011 0.000 1.062 203 S CB 1.646 64.840 63.200 -0.010 0.000 0.978 203 S HN 0.854 nan 8.310 nan 0.000 0.489 204 P HA 0.167 nan 4.420 nan 0.000 0.267 204 P C -0.679 176.595 177.300 -0.044 0.000 1.200 204 P CA -0.276 62.802 63.100 -0.037 0.000 0.772 204 P CB 0.350 32.022 31.700 -0.047 0.000 0.855 205 I N 2.280 122.817 120.570 -0.056 0.000 2.416 205 I HA 0.153 4.322 4.170 -0.002 0.000 0.288 205 I C 0.282 176.346 176.117 -0.089 0.000 1.051 205 I CA -0.282 60.980 61.300 -0.063 0.000 1.375 205 I CB 0.932 38.889 38.000 -0.072 0.000 1.407 205 I HN 0.050 nan 8.210 nan 0.000 0.516 206 V N 6.178 126.045 119.914 -0.078 0.000 2.531 206 V HA 0.469 4.588 4.120 -0.002 0.000 0.301 206 V C -0.274 175.771 176.094 -0.082 0.000 1.034 206 V CA -0.796 61.450 62.300 -0.091 0.000 0.865 206 V CB 1.788 33.568 31.823 -0.072 0.000 0.995 206 V HN 0.544 nan 8.190 nan 0.000 0.424 207 K N 2.105 122.443 120.400 -0.104 0.000 2.324 207 K HA 0.833 5.152 4.320 -0.002 0.000 0.253 207 K C -0.726 175.849 176.600 -0.042 0.000 0.932 207 K CA -0.084 56.159 56.287 -0.073 0.000 0.799 207 K CB 2.084 34.525 32.500 -0.099 0.000 1.154 207 K HN 0.763 nan 8.250 nan 0.000 0.425 208 S N 2.394 118.106 115.700 0.020 0.000 2.607 208 S HA 0.830 5.299 4.470 -0.002 0.000 0.273 208 S C -1.988 172.727 174.600 0.191 0.000 1.148 208 S CA -0.724 57.516 58.200 0.066 0.000 0.833 208 S CB 0.457 63.658 63.200 0.001 0.000 1.130 208 S HN 0.457 nan 8.310 nan 0.000 0.470 209 F N 1.292 121.291 119.950 0.082 0.000 2.615 209 F HA 0.617 5.143 4.527 -0.002 0.000 0.312 209 F C -1.388 174.494 175.800 0.136 0.000 1.119 209 F CA -0.799 57.257 58.000 0.093 0.000 0.979 209 F CB 1.036 40.093 39.000 0.095 0.000 1.266 209 F HN 0.454 nan 8.300 nan 0.000 0.444 210 N N 4.484 123.281 118.700 0.163 0.000 2.424 210 N HA 0.301 5.040 4.740 -0.002 0.000 0.271 210 N C -0.572 175.065 175.510 0.212 0.000 0.985 210 N CA -0.736 52.339 53.050 0.042 0.000 0.921 210 N CB 2.390 40.896 38.487 0.031 0.000 1.149 210 N HN 0.709 nan 8.380 nan 0.000 0.492 211 R N 0.000 120.602 120.500 0.170 0.000 2.786 211 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 211 R CA 0.000 56.257 56.100 0.261 0.000 0.921 211 R CB 0.000 30.378 30.300 0.130 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535