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 1fiu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQPLFTQERR IFHKKLLDGN ILATNNRGVV SNADGSNTRS FNIAKGIADL DATA SEQUENCE LHSETVSERL PGQTSGNAFE AICSEFVQSA FEKLQHIRPG DWNVKQVGSR DATA SEQUENCE NRLEIARYQQ YAHLTALAKA AEENPELAAA LGSDYTITPD IIVTRNLIAD DATA SEQUENCE AEINRNEFLV DENIATYASL RAGNGNMPLL HASISCKWTI RSDRAQNARS DATA SEQUENCE EGLNLVRNRK GRLPHIVVVT AEPTPSRISS IALGTGEIDC VYHFALYELE DATA SEQUENCE QILQSLNYED ALDLFYIMVN GKRLKDISDL PLDLAV 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 0.000 176.315 176.300 0.024 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 Q N 4.722 124.544 119.800 0.036 0.000 2.286 2 Q HA 0.432 4.772 4.340 0.000 0.000 0.257 2 Q C -1.850 174.179 176.000 0.048 0.000 0.941 2 Q CA -1.359 54.475 55.803 0.050 0.000 0.912 2 Q CB 0.893 29.672 28.738 0.069 0.000 1.192 2 Q HN 0.326 nan 8.270 nan 0.000 0.410 3 P HA -0.076 nan 4.420 nan 0.000 0.271 3 P C 0.300 177.637 177.300 0.062 0.000 1.233 3 P CA 0.114 63.231 63.100 0.028 0.000 0.789 3 P CB 0.852 32.562 31.700 0.016 0.000 0.951 4 L N 0.096 121.334 121.223 0.025 0.000 2.131 4 L HA -0.128 4.212 4.340 0.000 0.000 0.210 4 L C 2.589 179.628 176.870 0.281 0.000 1.092 4 L CA 1.492 56.391 54.840 0.098 0.000 0.759 4 L CB -0.646 41.438 42.059 0.041 0.000 0.903 4 L HN 0.370 nan 8.230 nan 0.000 0.435 5 F N -0.155 119.834 119.950 0.064 0.000 2.293 5 F HA -0.176 4.351 4.527 0.000 0.000 0.300 5 F C 2.537 178.422 175.800 0.141 0.000 1.086 5 F CA 0.658 58.716 58.000 0.098 0.000 1.375 5 F CB -0.171 38.887 39.000 0.096 0.000 1.045 5 F HN 0.108 nan 8.300 nan 0.000 0.516 6 T N -0.573 114.162 114.554 0.301 0.000 2.812 6 T HA -0.172 4.178 4.350 0.000 0.000 0.264 6 T C 1.763 176.578 174.700 0.192 0.000 1.042 6 T CA 1.001 63.236 62.100 0.224 0.000 1.140 6 T CB -0.250 68.722 68.868 0.172 0.000 0.870 6 T HN 0.309 nan 8.240 nan 0.000 0.445 7 Q N 0.548 120.456 119.800 0.180 0.000 2.084 7 Q HA -0.108 4.232 4.340 0.000 0.000 0.202 7 Q C 2.446 178.554 176.000 0.180 0.000 0.978 7 Q CA 0.957 56.853 55.803 0.155 0.000 0.844 7 Q CB -0.073 28.741 28.738 0.127 0.000 0.898 7 Q HN 0.429 nan 8.270 nan 0.000 0.426 8 E N 0.638 120.974 120.200 0.227 0.000 2.110 8 E HA -0.173 4.177 4.350 0.000 0.000 0.193 8 E C 1.884 178.691 176.600 0.346 0.000 0.988 8 E CA 0.777 57.340 56.400 0.272 0.000 0.804 8 E CB -0.155 29.680 29.700 0.225 0.000 0.745 8 E HN 0.268 nan 8.360 nan 0.000 0.458 9 R N 0.911 121.561 120.500 0.251 0.000 2.096 9 R HA -0.075 4.265 4.340 0.000 0.000 0.235 9 R C 2.293 178.555 176.300 -0.063 0.000 1.127 9 R CA 1.134 57.216 56.100 -0.029 0.000 0.968 9 R CB 0.066 30.330 30.300 -0.060 0.000 0.861 9 R HN 0.037 nan 8.270 nan 0.000 0.440 10 R N -0.022 120.526 120.500 0.079 0.000 2.092 10 R HA -0.045 4.295 4.340 0.000 0.000 0.231 10 R C 2.323 178.715 176.300 0.153 0.000 1.119 10 R CA 1.371 57.549 56.100 0.130 0.000 0.970 10 R CB -0.264 30.130 30.300 0.157 0.000 0.864 10 R HN 0.283 nan 8.270 nan 0.000 0.440 11 I N 0.299 120.970 120.570 0.168 0.000 2.286 11 I HA -0.285 3.885 4.170 0.000 0.000 0.248 11 I C 2.219 178.458 176.117 0.203 0.000 1.115 11 I CA 1.152 62.556 61.300 0.173 0.000 1.392 11 I CB -0.253 37.853 38.000 0.176 0.000 1.065 11 I HN 0.087 nan 8.210 nan 0.000 0.418 12 F N 1.587 121.563 119.950 0.043 0.000 2.095 12 F HA -0.276 4.251 4.527 0.000 0.000 0.298 12 F C 2.499 178.353 175.800 0.091 0.000 1.104 12 F CA 1.964 59.968 58.000 0.006 0.000 1.232 12 F CB -0.707 38.149 39.000 -0.241 0.000 0.987 12 F HN 0.095 nan 8.300 nan 0.000 0.475 13 H N -0.497 118.576 119.070 0.004 0.000 2.353 13 H HA -0.153 4.403 4.556 0.000 0.000 0.300 13 H C 2.268 177.576 175.328 -0.034 0.000 1.090 13 H CA 1.305 57.302 56.048 -0.084 0.000 1.327 13 H CB -0.149 29.631 29.762 0.030 0.000 1.383 13 H HN 0.250 nan 8.280 nan 0.000 0.508 14 K N 1.436 121.928 120.400 0.153 0.000 2.097 14 K HA -0.153 4.167 4.320 0.000 0.000 0.206 14 K C 1.788 178.420 176.600 0.053 0.000 1.049 14 K CA 1.333 57.681 56.287 0.102 0.000 0.933 14 K CB 0.143 32.705 32.500 0.103 0.000 0.717 14 K HN 0.214 nan 8.250 nan 0.000 0.442 15 K N 0.405 120.824 120.400 0.032 0.000 2.097 15 K HA -0.093 4.227 4.320 0.000 0.000 0.205 15 K C 2.079 178.659 176.600 -0.032 0.000 1.050 15 K CA 1.152 57.442 56.287 0.005 0.000 0.938 15 K CB -0.062 32.447 32.500 0.014 0.000 0.718 15 K HN 0.164 nan 8.250 nan 0.000 0.442 16 L N 0.837 122.024 121.223 -0.061 0.000 2.093 16 L HA -0.165 4.175 4.340 0.000 0.000 0.208 16 L C 2.263 179.121 176.870 -0.020 0.000 1.085 16 L CA 0.980 55.783 54.840 -0.060 0.000 0.755 16 L CB -0.375 41.673 42.059 -0.019 0.000 0.904 16 L HN 0.173 nan 8.230 nan 0.000 0.435 17 L N -0.703 120.530 121.223 0.016 0.000 2.023 17 L HA -0.170 4.170 4.340 0.000 0.000 0.205 17 L C 2.189 179.063 176.870 0.007 0.000 1.073 17 L CA 1.003 55.858 54.840 0.024 0.000 0.745 17 L CB -0.649 41.438 42.059 0.047 0.000 0.900 17 L HN 0.212 nan 8.230 nan 0.000 0.435 18 D N 0.422 120.828 120.400 0.010 0.000 2.182 18 D HA -0.136 4.504 4.640 0.000 0.000 0.201 18 D C 1.984 178.277 176.300 -0.013 0.000 0.986 18 D CA 1.448 55.451 54.000 0.004 0.000 0.847 18 D CB -0.260 40.547 40.800 0.012 0.000 0.942 18 D HN 0.353 nan 8.370 nan 0.000 0.467 19 G N -0.382 108.400 108.800 -0.030 0.000 2.985 19 G HA2 -0.093 3.867 3.960 0.000 0.000 0.209 19 G HA3 -0.093 3.867 3.960 0.000 0.000 0.209 19 G C 0.341 175.201 174.900 -0.066 0.000 1.165 19 G CA -0.013 45.057 45.100 -0.050 0.000 0.776 19 G HN 0.325 nan 8.290 nan 0.000 0.541 20 N N -0.747 117.922 118.700 -0.052 0.000 2.741 20 N HA -0.185 4.555 4.740 0.000 0.000 0.251 20 N C 1.115 176.568 175.510 -0.094 0.000 1.112 20 N CA 0.219 53.238 53.050 -0.051 0.000 0.750 20 N CB -0.492 37.970 38.487 -0.042 0.000 1.119 20 N HN 0.204 nan 8.380 nan 0.000 0.561 21 I N -0.071 120.408 120.570 -0.153 0.000 2.233 21 I HA -0.038 4.132 4.170 0.000 0.000 0.243 21 I C 1.121 177.118 176.117 -0.201 0.000 1.093 21 I CA 1.204 62.305 61.300 -0.333 0.000 1.380 21 I CB -0.660 37.049 38.000 -0.486 0.000 1.067 21 I HN 0.219 nan 8.210 nan 0.000 0.413 22 L N 1.032 122.250 121.223 -0.009 0.000 2.276 22 L HA 0.696 5.036 4.340 0.000 0.000 0.286 22 L C -0.278 176.636 176.870 0.073 0.000 1.024 22 L CA -0.027 54.916 54.840 0.171 0.000 0.826 22 L CB 0.631 42.834 42.059 0.241 0.000 1.211 22 L HN 0.200 nan 8.230 nan 0.000 0.422 23 A N 2.732 125.588 122.820 0.061 0.000 2.493 23 A HA 0.856 5.176 4.320 0.000 0.000 0.300 23 A C -0.980 176.610 177.584 0.010 0.000 1.152 23 A CA -0.560 51.492 52.037 0.024 0.000 0.643 23 A CB 1.227 20.232 19.000 0.010 0.000 1.316 23 A HN 0.447 nan 8.150 nan 0.000 0.469 24 T N 1.901 116.454 114.554 -0.002 0.000 2.841 24 T HA 0.546 4.896 4.350 0.000 0.000 0.283 24 T C -0.143 174.559 174.700 0.002 0.000 1.000 24 T CA -0.583 61.508 62.100 -0.014 0.000 0.977 24 T CB 1.179 70.032 68.868 -0.026 0.000 0.979 24 T HN 0.918 nan 8.240 nan 0.000 0.446 25 N N 1.540 120.246 118.700 0.010 0.000 2.405 25 N HA 0.126 4.866 4.740 0.000 0.000 0.269 25 N C 0.771 176.298 175.510 0.029 0.000 1.249 25 N CA -0.787 52.276 53.050 0.021 0.000 0.974 25 N CB 0.113 38.617 38.487 0.028 0.000 1.204 25 N HN 0.496 nan 8.380 nan 0.000 0.565 26 N N -0.979 117.738 118.700 0.029 0.000 2.571 26 N HA -0.080 4.660 4.740 0.000 0.000 0.189 26 N C 0.176 175.712 175.510 0.044 0.000 1.154 26 N CA 0.582 53.651 53.050 0.031 0.000 0.907 26 N CB -0.153 38.348 38.487 0.023 0.000 0.977 26 N HN 0.562 nan 8.380 nan 0.000 0.449 27 R N -1.069 119.467 120.500 0.060 0.000 2.472 27 R HA 0.268 4.608 4.340 0.000 0.000 0.279 27 R C 0.541 176.926 176.300 0.142 0.000 0.953 27 R CA 0.330 56.480 56.100 0.082 0.000 1.088 27 R CB 0.391 30.737 30.300 0.076 0.000 1.197 27 R HN 0.296 nan 8.270 nan 0.000 0.536 28 G N 0.972 109.843 108.800 0.120 0.000 2.159 28 G HA2 -0.256 3.704 3.960 0.000 0.000 0.256 28 G HA3 -0.256 3.704 3.960 0.000 0.000 0.256 28 G C 0.154 175.099 174.900 0.075 0.000 0.977 28 G CA 0.085 45.270 45.100 0.141 0.000 0.652 28 G HN 0.134 nan 8.290 nan 0.000 0.531 29 V N 1.428 121.400 119.914 0.095 0.000 2.432 29 V HA 0.483 4.603 4.120 0.000 0.000 0.271 29 V C 1.145 177.179 176.094 -0.100 0.000 1.046 29 V CA -0.710 61.584 62.300 -0.010 0.000 0.945 29 V CB 1.597 33.494 31.823 0.124 0.000 0.992 29 V HN 0.235 nan 8.190 nan 0.000 0.471 30 V N 4.952 124.734 119.914 -0.220 0.000 2.686 30 V HA 0.072 4.192 4.120 0.000 0.000 0.295 30 V C 1.579 177.638 176.094 -0.058 0.000 1.055 30 V CA 0.647 62.868 62.300 -0.132 0.000 1.050 30 V CB 1.635 33.352 31.823 -0.177 0.000 0.984 30 V HN 1.131 nan 8.190 nan 0.000 0.482 31 S N 2.664 118.376 115.700 0.020 0.000 2.537 31 S HA -0.137 4.333 4.470 0.000 0.000 0.240 31 S C 1.074 175.754 174.600 0.133 0.000 0.981 31 S CA 1.124 59.389 58.200 0.108 0.000 0.948 31 S CB -0.481 62.822 63.200 0.172 0.000 0.759 31 S HN 0.948 nan 8.310 nan 0.000 0.531 32 N N 1.356 119.998 118.700 -0.096 0.000 2.203 32 N HA 0.358 5.098 4.740 0.000 0.000 0.207 32 N C 0.091 175.413 175.510 -0.313 0.000 1.130 32 N CA 0.168 52.938 53.050 -0.467 0.000 0.861 32 N CB 0.005 37.834 38.487 -1.097 0.000 1.005 32 N HN 0.455 nan 8.380 nan 0.000 0.507 33 A N 0.267 122.991 122.820 -0.159 0.000 2.264 33 A HA 0.415 4.735 4.320 0.000 0.000 0.304 33 A C -0.638 176.922 177.584 -0.041 0.000 1.100 33 A CA -0.457 51.520 52.037 -0.100 0.000 0.839 33 A CB 0.536 19.479 19.000 -0.095 0.000 1.121 33 A HN 0.195 nan 8.150 nan 0.000 0.496 34 D N 0.845 121.243 120.400 -0.003 0.000 2.454 34 D HA 0.379 5.019 4.640 0.000 0.000 0.225 34 D C 1.233 177.579 176.300 0.076 0.000 1.081 34 D CA 0.218 54.229 54.000 0.019 0.000 0.864 34 D CB 0.824 41.625 40.800 0.001 0.000 1.040 34 D HN 0.481 nan 8.370 nan 0.000 0.517 35 G N 2.224 111.086 108.800 0.102 0.000 2.527 35 G HA2 -0.236 3.724 3.960 0.000 0.000 0.219 35 G HA3 -0.236 3.724 3.960 0.000 0.000 0.219 35 G C 1.260 176.210 174.900 0.084 0.000 1.117 35 G CA 1.018 46.216 45.100 0.164 0.000 0.759 35 G HN 0.528 nan 8.290 nan 0.000 0.556 36 S N -0.981 114.746 115.700 0.044 0.000 2.603 36 S HA 0.092 4.562 4.470 0.000 0.000 0.220 36 S C 0.683 175.284 174.600 0.002 0.000 0.967 36 S CA -0.323 57.883 58.200 0.009 0.000 0.920 36 S CB 0.025 63.227 63.200 0.003 0.000 0.773 36 S HN 0.299 nan 8.310 nan 0.000 0.529 37 N N 0.547 119.263 118.700 0.028 0.000 2.442 37 N HA 0.208 4.948 4.740 0.000 0.000 0.274 37 N C 0.170 175.711 175.510 0.051 0.000 1.002 37 N CA -0.034 53.026 53.050 0.017 0.000 0.910 37 N CB 1.893 40.388 38.487 0.013 0.000 1.244 37 N HN 0.040 nan 8.380 nan 0.000 0.492 38 T N 3.065 117.622 114.554 0.005 0.000 2.665 38 T HA -0.148 4.202 4.350 0.000 0.000 0.268 38 T C 1.771 176.539 174.700 0.113 0.000 1.035 38 T CA 1.415 63.528 62.100 0.021 0.000 1.151 38 T CB 0.057 68.905 68.868 -0.034 0.000 0.862 38 T HN 0.545 nan 8.240 nan 0.000 0.438 39 R N 0.574 121.089 120.500 0.025 0.000 2.075 39 R HA 0.001 4.341 4.340 0.000 0.000 0.232 39 R C 2.969 179.364 176.300 0.159 0.000 1.126 39 R CA 1.309 57.444 56.100 0.058 0.000 0.963 39 R CB -0.510 29.670 30.300 -0.199 0.000 0.858 39 R HN 0.274 nan 8.270 nan 0.000 0.435 40 S N 0.628 116.388 115.700 0.100 0.000 2.356 40 S HA -0.191 4.280 4.470 0.000 0.000 0.223 40 S C 1.708 176.374 174.600 0.110 0.000 1.032 40 S CA 1.211 59.460 58.200 0.081 0.000 1.005 40 S CB -0.296 62.930 63.200 0.044 0.000 0.867 40 S HN 0.354 nan 8.310 nan 0.000 0.449 41 F N 2.941 122.897 119.950 0.011 0.000 2.065 41 F HA -0.172 4.355 4.527 0.000 0.000 0.298 41 F C 2.176 177.992 175.800 0.026 0.000 1.112 41 F CA 2.175 60.182 58.000 0.012 0.000 1.212 41 F CB -0.503 38.504 39.000 0.012 0.000 0.975 41 F HN 0.272 nan 8.300 nan 0.000 0.476 42 N N 0.792 119.705 118.700 0.355 0.000 2.188 42 N HA -0.129 4.611 4.740 0.000 0.000 0.184 42 N C 2.041 177.583 175.510 0.054 0.000 1.018 42 N CA 1.710 54.894 53.050 0.223 0.000 0.858 42 N CB -0.398 38.272 38.487 0.305 0.000 0.989 42 N HN 0.393 nan 8.380 nan 0.000 0.426 43 I N 1.226 121.848 120.570 0.086 0.000 2.202 43 I HA -0.209 3.961 4.170 0.000 0.000 0.242 43 I C 2.358 178.448 176.117 -0.045 0.000 1.091 43 I CA 0.953 62.260 61.300 0.011 0.000 1.368 43 I CB -0.310 37.724 38.000 0.057 0.000 1.058 43 I HN 0.041 nan 8.210 nan 0.000 0.410 44 A N 0.624 123.407 122.820 -0.062 0.000 1.940 44 A HA -0.278 4.042 4.320 0.000 0.000 0.219 44 A C 2.277 179.777 177.584 -0.139 0.000 1.176 44 A CA 2.080 54.058 52.037 -0.098 0.000 0.631 44 A CB -0.476 18.439 19.000 -0.142 0.000 0.814 44 A HN 0.276 nan 8.150 nan 0.000 0.446 45 K N -0.378 119.895 120.400 -0.211 0.000 2.057 45 K HA -0.036 4.284 4.320 0.000 0.000 0.206 45 K C 1.968 178.490 176.600 -0.129 0.000 1.050 45 K CA 1.581 57.740 56.287 -0.214 0.000 0.935 45 K CB -0.767 31.563 32.500 -0.283 0.000 0.715 45 K HN 0.328 nan 8.250 nan 0.000 0.439 46 G N 0.762 109.496 108.800 -0.110 0.000 2.418 46 G HA2 -0.221 3.739 3.960 0.000 0.000 0.217 46 G HA3 -0.221 3.739 3.960 0.000 0.000 0.217 46 G C 1.558 176.389 174.900 -0.114 0.000 1.158 46 G CA 1.108 46.146 45.100 -0.105 0.000 0.771 46 G HN 0.303 nan 8.290 nan 0.000 0.545 47 I N 1.309 121.815 120.570 -0.107 0.000 2.179 47 I HA -0.175 3.995 4.170 0.000 0.000 0.242 47 I C 3.300 179.333 176.117 -0.140 0.000 1.088 47 I CA 0.987 62.214 61.300 -0.121 0.000 1.357 47 I CB -0.230 37.731 38.000 -0.065 0.000 1.051 47 I HN 0.251 nan 8.210 nan 0.000 0.409 48 A N 0.303 123.064 122.820 -0.098 0.000 1.933 48 A HA -0.308 4.012 4.320 0.000 0.000 0.218 48 A C 1.958 179.475 177.584 -0.111 0.000 1.175 48 A CA 2.350 54.334 52.037 -0.087 0.000 0.628 48 A CB -0.730 18.234 19.000 -0.060 0.000 0.814 48 A HN 0.484 nan 8.150 nan 0.000 0.444 49 D N -0.238 120.094 120.400 -0.112 0.000 2.117 49 D HA -0.100 4.540 4.640 0.000 0.000 0.198 49 D C 1.733 177.913 176.300 -0.201 0.000 0.982 49 D CA 1.064 55.000 54.000 -0.106 0.000 0.828 49 D CB -0.201 40.552 40.800 -0.078 0.000 0.967 49 D HN 0.405 nan 8.370 nan 0.000 0.464 50 L N -0.309 120.780 121.223 -0.223 0.000 2.362 50 L HA -0.079 4.261 4.340 0.000 0.000 0.219 50 L C 1.421 178.006 176.870 -0.474 0.000 1.134 50 L CA 0.206 54.863 54.840 -0.305 0.000 0.807 50 L CB -0.022 41.920 42.059 -0.195 0.000 0.927 50 L HN 0.177 nan 8.230 nan 0.000 0.447 51 L N -1.305 119.692 121.223 -0.377 0.000 2.607 51 L HA 0.103 4.443 4.340 0.000 0.000 0.228 51 L C 0.559 177.323 176.870 -0.177 0.000 1.123 51 L CA 0.322 54.977 54.840 -0.309 0.000 0.890 51 L CB -0.596 41.292 42.059 -0.285 0.000 1.103 51 L HN 0.210 nan 8.230 nan 0.000 0.468 52 H N -1.898 117.159 119.070 -0.022 0.000 2.862 52 H HA -0.155 4.401 4.556 0.000 0.000 0.290 52 H C 0.881 176.207 175.328 -0.003 0.000 1.211 52 H CA 0.696 56.741 56.048 -0.005 0.000 1.140 52 H CB -1.829 27.940 29.762 0.010 0.000 1.341 52 H HN 0.300 nan 8.280 nan 0.000 0.392 53 S N -0.104 115.624 115.700 0.046 0.000 2.531 53 S HA 0.209 4.679 4.470 0.000 0.000 0.279 53 S C 1.215 175.836 174.600 0.036 0.000 1.305 53 S CA 0.153 58.374 58.200 0.036 0.000 1.058 53 S CB 0.914 64.119 63.200 0.008 0.000 0.899 53 S HN 0.512 nan 8.310 nan 0.000 0.493 54 E N 1.836 122.057 120.200 0.035 0.000 2.568 54 E HA 0.088 4.438 4.350 0.000 0.000 0.220 54 E C -0.205 176.406 176.600 0.018 0.000 0.869 54 E CA -0.018 56.399 56.400 0.028 0.000 1.268 54 E CB 0.602 30.322 29.700 0.033 0.000 1.252 54 E HN 0.543 nan 8.360 nan 0.000 0.606 55 T N 1.864 116.428 114.554 0.017 0.000 2.916 55 T HA 0.156 4.506 4.350 0.000 0.000 0.303 55 T C -0.057 174.648 174.700 0.008 0.000 1.025 55 T CA 0.158 62.265 62.100 0.012 0.000 1.142 55 T CB 1.425 70.298 68.868 0.010 0.000 0.947 55 T HN -0.194 nan 8.240 nan 0.000 0.544 56 V N 4.253 124.171 119.914 0.008 0.000 2.384 56 V HA 0.692 4.812 4.120 0.000 0.000 0.287 56 V C 0.024 176.121 176.094 0.006 0.000 1.020 56 V CA -0.480 61.824 62.300 0.008 0.000 0.850 56 V CB 1.200 33.029 31.823 0.010 0.000 0.987 56 V HN 1.137 nan 8.190 nan 0.000 0.436 57 S N 3.290 118.993 115.700 0.005 0.000 2.587 57 S HA 0.553 5.023 4.470 0.000 0.000 0.269 57 S C -1.148 173.454 174.600 0.003 0.000 1.154 57 S CA -1.066 57.135 58.200 0.001 0.000 0.824 57 S CB 1.907 65.104 63.200 -0.005 0.000 1.118 57 S HN 0.464 nan 8.310 nan 0.000 0.462 58 E N 1.225 121.426 120.200 0.001 0.000 2.398 58 E HA 0.128 4.478 4.350 0.000 0.000 0.263 58 E C 0.274 176.874 176.600 0.000 0.000 1.046 58 E CA -0.144 56.258 56.400 0.004 0.000 0.908 58 E CB 0.551 30.252 29.700 0.002 0.000 0.963 58 E HN 0.544 nan 8.360 nan 0.000 0.431 59 R N 2.736 123.241 120.500 0.009 0.000 2.538 59 R HA 0.012 4.352 4.340 0.000 0.000 0.282 59 R C 0.089 176.384 176.300 -0.009 0.000 1.009 59 R CA -0.097 56.010 56.100 0.012 0.000 1.063 59 R CB 0.171 30.489 30.300 0.029 0.000 0.945 59 R HN 0.382 nan 8.270 nan 0.000 0.414 60 L N 6.280 127.482 121.223 -0.034 0.000 2.464 60 L HA 0.257 4.597 4.340 0.000 0.000 0.264 60 L C -1.713 175.128 176.870 -0.048 0.000 1.199 60 L CA -2.017 52.787 54.840 -0.059 0.000 0.818 60 L CB 0.344 42.334 42.059 -0.115 0.000 1.102 60 L HN 0.523 nan 8.230 nan 0.000 0.473 61 P HA -0.007 nan 4.420 nan 0.000 0.266 61 P C 0.716 177.991 177.300 -0.042 0.000 1.195 61 P CA 0.097 63.179 63.100 -0.031 0.000 0.768 61 P CB 0.728 32.411 31.700 -0.030 0.000 0.838 62 G N 2.295 111.086 108.800 -0.015 0.000 2.475 62 G HA2 -0.295 3.665 3.960 0.000 0.000 0.220 62 G HA3 -0.295 3.665 3.960 0.000 0.000 0.220 62 G C 1.152 176.037 174.900 -0.026 0.000 1.125 62 G CA 0.755 45.852 45.100 -0.005 0.000 0.755 62 G HN 0.492 nan 8.290 nan 0.000 0.565 63 Q N 0.009 119.795 119.800 -0.024 0.000 2.167 63 Q HA -0.005 4.335 4.340 0.000 0.000 0.202 63 Q C 2.751 178.721 176.000 -0.049 0.000 0.970 63 Q CA 1.770 57.559 55.803 -0.024 0.000 0.855 63 Q CB -0.512 28.215 28.738 -0.017 0.000 0.911 63 Q HN 0.418 nan 8.270 nan 0.000 0.438 64 T N 0.093 114.604 114.554 -0.072 0.000 2.770 64 T HA -0.136 4.214 4.350 0.000 0.000 0.263 64 T C 2.041 176.641 174.700 -0.168 0.000 1.039 64 T CA 1.430 63.470 62.100 -0.099 0.000 1.142 64 T CB -0.370 68.439 68.868 -0.098 0.000 0.868 64 T HN 0.507 nan 8.240 nan 0.000 0.435 65 S N 1.454 117.002 115.700 -0.253 0.000 2.383 65 S HA 0.007 4.477 4.470 0.000 0.000 0.227 65 S C 2.396 176.785 174.600 -0.351 0.000 1.026 65 S CA 1.089 58.986 58.200 -0.505 0.000 0.981 65 S CB -1.156 61.528 63.200 -0.861 0.000 0.818 65 S HN 0.510 nan 8.310 nan 0.000 0.472 66 G N 2.698 111.414 108.800 -0.140 0.000 2.459 66 G HA2 -0.293 3.667 3.960 0.000 0.000 0.217 66 G HA3 -0.293 3.667 3.960 0.000 0.000 0.217 66 G C 1.469 176.394 174.900 0.041 0.000 1.183 66 G CA 0.948 46.062 45.100 0.022 0.000 0.776 66 G HN 0.615 nan 8.290 nan 0.000 0.552 67 N N 1.173 119.866 118.700 -0.012 0.000 2.142 67 N HA -0.082 4.659 4.740 0.000 0.000 0.186 67 N C 2.521 178.022 175.510 -0.017 0.000 1.023 67 N CA 1.324 54.369 53.050 -0.008 0.000 0.852 67 N CB -0.187 38.287 38.487 -0.022 0.000 0.998 67 N HN 0.237 nan 8.380 nan 0.000 0.424 68 A N 0.434 123.219 122.820 -0.059 0.000 1.933 68 A HA -0.121 4.199 4.320 0.000 0.000 0.218 68 A C 1.956 179.530 177.584 -0.016 0.000 1.175 68 A CA 0.775 52.771 52.037 -0.068 0.000 0.628 68 A CB -0.932 17.984 19.000 -0.140 0.000 0.814 68 A HN 0.470 nan 8.150 nan 0.000 0.444 69 F N 1.042 120.883 119.950 -0.182 0.000 2.186 69 F HA -0.100 4.427 4.527 0.000 0.000 0.299 69 F C 2.119 177.937 175.800 0.029 0.000 1.090 69 F CA 1.871 59.820 58.000 -0.085 0.000 1.307 69 F CB -0.363 38.623 39.000 -0.022 0.000 1.019 69 F HN 0.380 nan 8.300 nan 0.000 0.489 70 E N 0.077 120.270 120.200 -0.011 0.000 2.051 70 E HA -0.209 4.141 4.350 0.000 0.000 0.192 70 E C 2.405 178.956 176.600 -0.082 0.000 0.991 70 E CA 1.155 57.504 56.400 -0.085 0.000 0.799 70 E CB -0.473 29.220 29.700 -0.010 0.000 0.748 70 E HN 0.454 nan 8.360 nan 0.000 0.449 71 A N 1.194 123.992 122.820 -0.038 0.000 1.877 71 A HA -0.186 4.134 4.320 0.000 0.000 0.216 71 A C 2.189 179.773 177.584 -0.000 0.000 1.186 71 A CA 1.227 53.253 52.037 -0.018 0.000 0.620 71 A CB -0.627 18.367 19.000 -0.011 0.000 0.822 71 A HN 0.148 nan 8.150 nan 0.000 0.443 72 I N -0.844 119.728 120.570 0.003 0.000 2.315 72 I HA -0.288 3.882 4.170 0.000 0.000 0.248 72 I C 2.469 178.693 176.117 0.179 0.000 1.117 72 I CA 0.874 62.221 61.300 0.077 0.000 1.404 72 I CB -0.402 37.617 38.000 0.032 0.000 1.071 72 I HN 0.380 nan 8.210 nan 0.000 0.419 73 C N -0.361 118.958 119.300 0.032 0.000 2.429 73 C HA -0.165 4.295 4.460 0.000 0.000 0.277 73 C C 3.325 178.322 174.990 0.012 0.000 1.262 73 C CA 1.479 60.496 59.018 -0.001 0.000 1.733 73 C CB -0.832 26.722 27.740 -0.310 0.000 2.010 73 C HN 0.531 nan 8.230 nan 0.000 0.483 74 S N 0.215 115.900 115.700 -0.025 0.000 2.359 74 S HA -0.189 4.281 4.470 0.000 0.000 0.224 74 S C 1.770 176.368 174.600 -0.004 0.000 1.035 74 S CA 1.717 59.898 58.200 -0.030 0.000 1.018 74 S CB -0.277 62.907 63.200 -0.027 0.000 0.876 74 S HN 0.696 nan 8.310 nan 0.000 0.448 75 E N -0.420 119.807 120.200 0.045 0.000 2.077 75 E HA -0.129 4.221 4.350 0.000 0.000 0.193 75 E C 1.788 178.418 176.600 0.051 0.000 0.989 75 E CA 1.326 57.758 56.400 0.054 0.000 0.800 75 E CB -0.285 29.466 29.700 0.084 0.000 0.746 75 E HN 0.681 nan 8.360 nan 0.000 0.452 76 F N 1.278 121.214 119.950 -0.023 0.000 2.102 76 F HA -0.198 4.329 4.527 0.000 0.000 0.298 76 F C 2.069 177.765 175.800 -0.173 0.000 1.105 76 F CA 1.040 58.982 58.000 -0.096 0.000 1.239 76 F CB -0.287 38.585 39.000 -0.214 0.000 0.991 76 F HN -0.219 nan 8.300 nan 0.000 0.474 77 V N 0.753 120.498 119.914 -0.280 0.000 2.295 77 V HA -0.330 3.790 4.120 0.000 0.000 0.246 77 V C 2.489 178.405 176.094 -0.296 0.000 1.049 77 V CA 2.298 64.365 62.300 -0.389 0.000 1.024 77 V CB -0.892 30.780 31.823 -0.250 0.000 0.648 77 V HN 0.494 nan 8.190 nan 0.000 0.447 78 Q N -0.414 119.288 119.800 -0.163 0.000 2.061 78 Q HA -0.251 4.089 4.340 0.000 0.000 0.204 78 Q C 2.503 178.455 176.000 -0.080 0.000 0.984 78 Q CA 2.325 58.088 55.803 -0.067 0.000 0.846 78 Q CB -0.264 28.460 28.738 -0.024 0.000 0.902 78 Q HN 0.580 nan 8.270 nan 0.000 0.421 79 S N -0.802 114.814 115.700 -0.139 0.000 2.368 79 S HA -0.107 4.363 4.470 0.000 0.000 0.224 79 S C 1.844 176.348 174.600 -0.161 0.000 1.029 79 S CA 1.158 59.287 58.200 -0.119 0.000 0.988 79 S CB -0.287 62.858 63.200 -0.093 0.000 0.838 79 S HN 0.543 nan 8.310 nan 0.000 0.462 80 A N 0.173 122.759 122.820 -0.391 0.000 1.897 80 A HA 0.088 4.408 4.320 0.000 0.000 0.215 80 A C 1.911 179.412 177.584 -0.138 0.000 1.181 80 A CA 1.144 52.942 52.037 -0.399 0.000 0.620 80 A CB -0.920 17.406 19.000 -1.123 0.000 0.821 80 A HN 0.607 nan 8.150 nan 0.000 0.443 81 F N 1.026 120.767 119.950 -0.348 0.000 2.234 81 F HA -0.096 4.431 4.527 0.000 0.000 0.299 81 F C 2.063 177.770 175.800 -0.154 0.000 1.087 81 F CA 1.663 59.499 58.000 -0.272 0.000 1.340 81 F CB -0.245 38.534 39.000 -0.368 0.000 1.031 81 F HN 0.457 nan 8.300 nan 0.000 0.500 82 E N 0.316 120.455 120.200 -0.102 0.000 2.209 82 E HA -0.237 4.113 4.350 0.000 0.000 0.196 82 E C 1.635 178.183 176.600 -0.087 0.000 0.993 82 E CA 1.215 57.555 56.400 -0.099 0.000 0.819 82 E CB -0.094 29.597 29.700 -0.014 0.000 0.745 82 E HN 0.422 nan 8.360 nan 0.000 0.477 83 K N -0.120 120.267 120.400 -0.020 0.000 2.487 83 K HA 0.058 4.378 4.320 0.000 0.000 0.192 83 K C 1.000 177.636 176.600 0.060 0.000 1.027 83 K CA 0.137 56.447 56.287 0.039 0.000 1.054 83 K CB 0.344 32.912 32.500 0.113 0.000 0.824 83 K HN 0.217 nan 8.250 nan 0.000 0.510 84 L N 0.600 121.770 121.223 -0.087 0.000 2.818 84 L HA 0.103 4.443 4.340 0.000 0.000 0.243 84 L C 1.806 178.533 176.870 -0.239 0.000 1.185 84 L CA -0.132 54.613 54.840 -0.159 0.000 0.988 84 L CB 0.209 42.126 42.059 -0.237 0.000 1.292 84 L HN 0.063 nan 8.230 nan 0.000 0.519 85 Q N 0.870 120.615 119.800 -0.093 0.000 2.234 85 Q HA -0.241 4.099 4.340 0.000 0.000 0.206 85 Q C 2.220 178.246 176.000 0.044 0.000 0.980 85 Q CA 1.932 57.719 55.803 -0.026 0.000 0.869 85 Q CB -0.004 28.752 28.738 0.031 0.000 0.912 85 Q HN 0.659 nan 8.270 nan 0.000 0.436 86 H N -0.616 118.425 119.070 -0.049 0.000 2.502 86 H HA -0.026 4.530 4.556 0.000 0.000 0.283 86 H C 1.696 177.018 175.328 -0.009 0.000 1.015 86 H CA 1.293 57.327 56.048 -0.023 0.000 1.298 86 H CB -0.369 29.377 29.762 -0.028 0.000 1.411 86 H HN 0.620 nan 8.280 nan 0.000 0.556 87 I N -2.132 118.144 120.570 -0.491 0.000 4.070 87 I HA 0.360 4.530 4.170 0.000 0.000 0.328 87 I C 0.499 176.547 176.117 -0.114 0.000 1.298 87 I CA -0.194 60.925 61.300 -0.302 0.000 1.173 87 I CB 0.530 38.310 38.000 -0.366 0.000 1.051 87 I HN -0.067 nan 8.210 nan 0.000 0.409 88 R N 2.673 123.115 120.500 -0.097 0.000 2.837 88 R HA 0.434 4.774 4.340 0.000 0.000 0.245 88 R C -2.955 173.453 176.300 0.179 0.000 1.712 88 R CA -1.938 54.189 56.100 0.045 0.000 1.539 88 R CB 0.512 30.807 30.300 -0.009 0.000 1.490 88 R HN 0.047 nan 8.270 nan 0.000 0.667 89 P HA 0.461 nan 4.420 nan 0.000 0.269 89 P C -0.193 177.232 177.300 0.209 0.000 1.215 89 P CA 0.231 63.443 63.100 0.187 0.000 0.780 89 P CB 1.365 33.111 31.700 0.077 0.000 0.898 90 G N 0.437 109.221 108.800 -0.027 0.000 2.339 90 G HA2 0.163 4.123 3.960 0.000 0.000 0.302 90 G HA3 0.163 4.123 3.960 0.000 0.000 0.302 90 G C -1.990 172.499 174.900 -0.685 0.000 1.425 90 G CA -0.598 44.125 45.100 -0.628 0.000 0.899 90 G HN 0.520 nan 8.290 nan 0.000 0.619 91 D N 0.372 120.375 120.400 -0.662 0.000 2.479 91 D HA 0.472 5.112 4.640 0.000 0.000 0.218 91 D C -0.588 175.497 176.300 -0.358 0.000 1.131 91 D CA -0.328 53.471 54.000 -0.335 0.000 0.916 91 D CB 0.019 40.697 40.800 -0.205 0.000 1.022 91 D HN 0.351 nan 8.370 nan 0.000 0.515 92 W N 2.643 123.956 121.300 0.021 0.000 2.449 92 W HA 0.454 5.114 4.660 0.000 0.000 0.331 92 W C 0.518 177.067 176.519 0.050 0.000 1.119 92 W CA -0.916 56.461 57.345 0.054 0.000 1.240 92 W CB 0.919 30.466 29.460 0.145 0.000 1.251 92 W HN 0.099 nan 8.180 nan 0.000 0.576 93 N N 1.212 120.089 118.700 0.296 0.000 2.238 93 N HA 0.558 5.298 4.740 0.000 0.000 0.302 93 N C -1.703 173.888 175.510 0.135 0.000 1.072 93 N CA -0.656 52.498 53.050 0.173 0.000 0.792 93 N CB 2.458 41.019 38.487 0.123 0.000 1.425 93 N HN 0.088 nan 8.380 nan 0.000 0.478 94 V N 1.715 121.679 119.914 0.083 0.000 2.531 94 V HA 0.541 4.661 4.120 0.000 0.000 0.301 94 V C -0.313 175.790 176.094 0.014 0.000 1.034 94 V CA -0.690 61.624 62.300 0.022 0.000 0.865 94 V CB 1.746 33.564 31.823 -0.009 0.000 0.995 94 V HN 0.765 nan 8.190 nan 0.000 0.424 95 K N 3.200 123.599 120.400 -0.002 0.000 2.546 95 K HA 0.574 4.894 4.320 0.000 0.000 0.264 95 K C -1.123 175.474 176.600 -0.005 0.000 0.937 95 K CA -0.883 55.407 56.287 0.007 0.000 0.833 95 K CB 2.417 34.936 32.500 0.031 0.000 1.378 95 K HN 0.537 nan 8.250 nan 0.000 0.432 96 Q N 2.542 122.341 119.800 -0.001 0.000 2.296 96 Q HA 0.115 4.455 4.340 0.000 0.000 0.262 96 Q C 0.048 176.054 176.000 0.009 0.000 0.981 96 Q CA -0.464 55.336 55.803 -0.005 0.000 0.905 96 Q CB 1.325 30.060 28.738 -0.005 0.000 1.186 96 Q HN 0.632 nan 8.270 nan 0.000 0.399 97 V N 3.620 123.539 119.914 0.010 0.000 2.256 97 V HA 0.137 4.257 4.120 0.000 0.000 0.240 97 V C 0.844 176.951 176.094 0.022 0.000 1.036 97 V CA 1.303 63.617 62.300 0.024 0.000 1.008 97 V CB -0.967 30.871 31.823 0.026 0.000 0.648 97 V HN 1.107 nan 8.190 nan 0.000 0.453 98 G N 0.565 109.374 108.800 0.015 0.000 3.409 98 G HA2 -0.133 3.827 3.960 0.000 0.000 0.686 98 G HA3 -0.133 3.827 3.960 0.000 0.000 0.686 98 G C 0.512 175.420 174.900 0.014 0.000 1.017 98 G CA 0.337 45.445 45.100 0.013 0.000 0.854 98 G HN 0.859 nan 8.290 nan 0.000 0.508 99 S N 1.731 117.437 115.700 0.010 0.000 2.461 99 S HA -0.256 4.214 4.470 0.000 0.000 0.249 99 S C 2.181 176.786 174.600 0.007 0.000 1.012 99 S CA 1.760 59.964 58.200 0.007 0.000 0.982 99 S CB -0.269 62.934 63.200 0.004 0.000 0.764 99 S HN 0.953 nan 8.310 nan 0.000 0.506 100 R N 1.497 122.002 120.500 0.009 0.000 2.193 100 R HA 0.083 4.423 4.340 0.000 0.000 0.229 100 R C 0.245 176.553 176.300 0.013 0.000 1.110 100 R CA 0.908 57.014 56.100 0.009 0.000 0.988 100 R CB -0.659 29.646 30.300 0.010 0.000 0.871 100 R HN 0.365 nan 8.270 nan 0.000 0.458 101 N N 2.347 121.058 118.700 0.018 0.000 2.968 101 N HA 0.068 4.808 4.740 0.000 0.000 0.271 101 N C -0.709 174.815 175.510 0.024 0.000 1.174 101 N CA 0.103 53.168 53.050 0.025 0.000 1.096 101 N CB 0.515 39.026 38.487 0.040 0.000 1.403 101 N HN 0.144 nan 8.380 nan 0.000 0.522 102 R N 1.227 121.738 120.500 0.018 0.000 2.438 102 R HA 0.236 4.576 4.340 0.000 0.000 0.287 102 R C 1.119 177.436 176.300 0.027 0.000 1.077 102 R CA -0.436 55.675 56.100 0.017 0.000 1.034 102 R CB 0.939 31.245 30.300 0.010 0.000 0.993 102 R HN 0.436 nan 8.270 nan 0.000 0.459 103 L N 1.320 122.567 121.223 0.039 0.000 4.496 103 L HA -0.304 4.036 4.340 0.000 0.000 0.419 103 L C 1.542 178.432 176.870 0.034 0.000 1.139 103 L CA 0.726 55.593 54.840 0.045 0.000 0.975 103 L CB -1.016 41.068 42.059 0.041 0.000 2.099 103 L HN 0.702 nan 8.230 nan 0.000 0.818 104 E N 1.773 122.003 120.200 0.049 0.000 2.110 104 E HA -0.198 4.152 4.350 0.000 0.000 0.193 104 E C 1.860 178.543 176.600 0.138 0.000 0.988 104 E CA 2.164 58.611 56.400 0.079 0.000 0.804 104 E CB -0.121 29.646 29.700 0.112 0.000 0.745 104 E HN 0.774 nan 8.360 nan 0.000 0.458 105 I N -1.909 118.752 120.570 0.152 0.000 2.567 105 I HA -0.005 4.165 4.170 0.000 0.000 0.257 105 I C 2.097 178.342 176.117 0.214 0.000 1.184 105 I CA 1.242 62.693 61.300 0.251 0.000 1.451 105 I CB -0.444 37.569 38.000 0.022 0.000 1.089 105 I HN 0.119 nan 8.210 nan 0.000 0.441 106 A N 1.533 124.394 122.820 0.069 0.000 2.239 106 A HA 0.065 4.385 4.320 0.000 0.000 0.209 106 A C 2.219 179.749 177.584 -0.091 0.000 1.171 106 A CA 0.363 52.412 52.037 0.020 0.000 0.768 106 A CB -0.601 18.393 19.000 -0.009 0.000 0.790 106 A HN 0.479 nan 8.150 nan 0.000 0.478 107 R N -1.415 118.914 120.500 -0.285 0.000 2.313 107 R HA 0.086 4.426 4.340 0.000 0.000 0.199 107 R C -0.702 175.124 176.300 -0.790 0.000 0.958 107 R CA 0.290 56.066 56.100 -0.541 0.000 1.047 107 R CB -0.070 29.817 30.300 -0.688 0.000 0.955 107 R HN 0.623 nan 8.270 nan 0.000 0.481 108 Y N 0.003 120.367 120.300 0.106 0.000 2.446 108 Y HA 0.127 4.677 4.550 0.000 0.000 0.338 108 Y C 1.582 177.551 175.900 0.115 0.000 1.055 108 Y CA -0.833 57.340 58.100 0.122 0.000 1.101 108 Y CB 1.300 39.862 38.460 0.169 0.000 1.221 108 Y HN -0.209 nan 8.280 nan 0.000 0.460 109 Q N 0.816 120.741 119.800 0.208 0.000 2.062 109 Q HA -0.323 4.017 4.340 0.000 0.000 0.209 109 Q C 1.303 177.335 176.000 0.054 0.000 0.996 109 Q CA 2.585 58.454 55.803 0.110 0.000 0.859 109 Q CB 0.041 28.834 28.738 0.092 0.000 0.920 109 Q HN 0.834 nan 8.270 nan 0.000 0.415 110 Q N -1.457 118.337 119.800 -0.009 0.000 2.437 110 Q HA -0.123 4.217 4.340 0.000 0.000 0.210 110 Q C 0.195 175.875 176.000 -0.534 0.000 0.972 110 Q CA 1.082 56.703 55.803 -0.302 0.000 0.903 110 Q CB 0.223 28.665 28.738 -0.494 0.000 0.967 110 Q HN 0.513 nan 8.270 nan 0.000 0.486 111 Y N -2.249 118.145 120.300 0.157 0.000 2.675 111 Y HA 0.470 5.020 4.550 0.000 0.000 0.248 111 Y C 1.461 177.296 175.900 -0.109 0.000 1.161 111 Y CA -0.199 57.904 58.100 0.004 0.000 1.203 111 Y CB 0.276 38.738 38.460 0.003 0.000 1.262 111 Y HN 0.061 nan 8.280 nan 0.000 0.544 112 A N 0.445 123.334 122.820 0.115 0.000 2.024 112 A HA -0.226 4.094 4.320 0.000 0.000 0.220 112 A C 1.928 179.528 177.584 0.026 0.000 1.164 112 A CA 2.037 54.107 52.037 0.055 0.000 0.643 112 A CB -0.837 18.199 19.000 0.061 0.000 0.806 112 A HN 0.671 nan 8.150 nan 0.000 0.451 113 H N -0.433 118.628 119.070 -0.015 0.000 2.545 113 H HA 0.060 4.616 4.556 0.000 0.000 0.282 113 H C 1.600 176.887 175.328 -0.067 0.000 1.020 113 H CA 1.060 57.084 56.048 -0.041 0.000 1.243 113 H CB -0.795 28.933 29.762 -0.057 0.000 1.377 113 H HN 0.471 nan 8.280 nan 0.000 0.581 114 L N 0.790 121.743 121.223 -0.450 0.000 2.201 114 L HA -0.108 4.232 4.340 0.000 0.000 0.212 114 L C 2.359 179.122 176.870 -0.178 0.000 1.105 114 L CA 1.280 55.884 54.840 -0.393 0.000 0.775 114 L CB -0.496 41.371 42.059 -0.320 0.000 0.913 114 L HN 0.246 nan 8.230 nan 0.000 0.440 115 T N 0.051 114.554 114.554 -0.086 0.000 2.746 115 T HA -0.152 4.198 4.350 0.000 0.000 0.267 115 T C 2.051 176.741 174.700 -0.017 0.000 1.039 115 T CA 1.383 63.468 62.100 -0.025 0.000 1.142 115 T CB -0.126 68.734 68.868 -0.014 0.000 0.866 115 T HN 0.459 nan 8.240 nan 0.000 0.444 116 A N 1.124 123.932 122.820 -0.019 0.000 1.898 116 A HA 0.042 4.362 4.320 0.000 0.000 0.216 116 A C 2.305 179.880 177.584 -0.015 0.000 1.181 116 A CA 1.081 53.115 52.037 -0.005 0.000 0.620 116 A CB -0.790 18.217 19.000 0.012 0.000 0.819 116 A HN 0.460 nan 8.150 nan 0.000 0.442 117 L N -0.808 120.378 121.223 -0.062 0.000 2.017 117 L HA -0.219 4.121 4.340 0.000 0.000 0.208 117 L C 3.154 180.024 176.870 0.001 0.000 1.073 117 L CA 1.219 56.008 54.840 -0.085 0.000 0.745 117 L CB -0.683 41.203 42.059 -0.289 0.000 0.894 117 L HN 0.449 nan 8.230 nan 0.000 0.432 118 A N 0.151 122.989 122.820 0.031 0.000 1.883 118 A HA -0.239 4.081 4.320 0.000 0.000 0.217 118 A C 2.318 179.954 177.584 0.086 0.000 1.186 118 A CA 1.854 53.984 52.037 0.154 0.000 0.624 118 A CB -0.403 18.701 19.000 0.172 0.000 0.822 118 A HN 0.324 nan 8.150 nan 0.000 0.444 119 K N -0.493 119.936 120.400 0.047 0.000 2.097 119 K HA -0.030 4.290 4.320 0.000 0.000 0.206 119 K C 2.238 178.857 176.600 0.032 0.000 1.049 119 K CA 1.057 57.364 56.287 0.034 0.000 0.933 119 K CB -0.266 32.246 32.500 0.021 0.000 0.717 119 K HN 0.460 nan 8.250 nan 0.000 0.442 120 A N 1.231 124.070 122.820 0.031 0.000 1.929 120 A HA -0.009 4.311 4.320 0.000 0.000 0.216 120 A C 2.315 179.922 177.584 0.039 0.000 1.176 120 A CA 1.500 53.554 52.037 0.029 0.000 0.628 120 A CB -0.494 18.519 19.000 0.022 0.000 0.816 120 A HN 0.301 nan 8.150 nan 0.000 0.444 121 A N 1.029 123.885 122.820 0.059 0.000 1.930 121 A HA -0.141 4.179 4.320 0.000 0.000 0.217 121 A C 1.755 179.369 177.584 0.050 0.000 1.175 121 A CA 1.430 53.508 52.037 0.068 0.000 0.627 121 A CB -0.679 18.390 19.000 0.115 0.000 0.815 121 A HN 0.766 nan 8.150 nan 0.000 0.443 122 E N -0.073 120.156 120.200 0.047 0.000 2.495 122 E HA -0.103 4.247 4.350 0.000 0.000 0.204 122 E C 0.278 176.893 176.600 0.025 0.000 1.163 122 E CA 1.100 57.520 56.400 0.033 0.000 0.922 122 E CB -0.267 29.451 29.700 0.031 0.000 0.918 122 E HN 0.772 nan 8.360 nan 0.000 0.537 123 E N -0.168 120.047 120.200 0.026 0.000 2.703 123 E HA 0.105 4.455 4.350 0.000 0.000 0.214 123 E C -0.658 175.954 176.600 0.020 0.000 0.944 123 E CA -0.238 56.173 56.400 0.020 0.000 1.299 123 E CB 0.531 30.242 29.700 0.018 0.000 1.189 123 E HN 0.031 nan 8.360 nan 0.000 0.597 124 N N 1.517 120.232 118.700 0.025 0.000 2.558 124 N HA 0.147 4.887 4.740 0.000 0.000 0.285 124 N C -2.231 173.295 175.510 0.027 0.000 1.112 124 N CA -2.050 51.014 53.050 0.024 0.000 0.857 124 N CB 1.764 40.266 38.487 0.025 0.000 1.376 124 N HN -0.260 nan 8.380 nan 0.000 0.526 125 P HA -0.248 nan 4.420 nan 0.000 0.207 125 P C 0.656 177.970 177.300 0.023 0.000 0.954 125 P CA 1.392 64.504 63.100 0.019 0.000 0.990 125 P CB 0.322 32.030 31.700 0.014 0.000 0.721 126 E N -0.951 119.262 120.200 0.021 0.000 2.510 126 E HA -0.072 4.278 4.350 0.000 0.000 0.202 126 E C 2.037 178.656 176.600 0.032 0.000 1.072 126 E CA -0.053 56.361 56.400 0.023 0.000 0.883 126 E CB -0.664 29.047 29.700 0.019 0.000 0.818 126 E HN 0.160 nan 8.360 nan 0.000 0.548 127 L N -0.589 120.656 121.223 0.037 0.000 2.095 127 L HA -0.027 4.313 4.340 0.000 0.000 0.204 127 L C 2.278 179.190 176.870 0.069 0.000 1.080 127 L CA 1.005 55.875 54.840 0.050 0.000 0.759 127 L CB -0.279 41.808 42.059 0.047 0.000 0.914 127 L HN 0.265 nan 8.230 nan 0.000 0.439 128 A N -0.259 122.596 122.820 0.058 0.000 1.898 128 A HA -0.137 4.183 4.320 0.000 0.000 0.216 128 A C 2.405 180.013 177.584 0.040 0.000 1.181 128 A CA 1.527 53.598 52.037 0.057 0.000 0.620 128 A CB -0.662 18.358 19.000 0.034 0.000 0.819 128 A HN 0.462 nan 8.150 nan 0.000 0.442 129 A N -0.212 122.625 122.820 0.030 0.000 1.902 129 A HA 0.181 4.501 4.320 0.000 0.000 0.217 129 A C 2.462 180.065 177.584 0.030 0.000 1.181 129 A CA 2.085 54.135 52.037 0.021 0.000 0.623 129 A CB -0.870 18.140 19.000 0.017 0.000 0.818 129 A HN 0.976 nan 8.150 nan 0.000 0.443 130 A N -0.437 122.408 122.820 0.043 0.000 1.898 130 A HA 0.131 4.451 4.320 0.000 0.000 0.214 130 A C 2.123 179.754 177.584 0.078 0.000 1.183 130 A CA 1.262 53.329 52.037 0.051 0.000 0.622 130 A CB -0.496 18.532 19.000 0.046 0.000 0.824 130 A HN 0.440 nan 8.150 nan 0.000 0.444 131 L N -1.263 120.029 121.223 0.115 0.000 2.109 131 L HA 0.218 4.558 4.340 0.000 0.000 0.207 131 L C 1.638 178.637 176.870 0.215 0.000 1.086 131 L CA 0.580 55.546 54.840 0.210 0.000 0.760 131 L CB -1.075 41.165 42.059 0.301 0.000 0.910 131 L HN 0.661 nan 8.230 nan 0.000 0.437 132 G N 0.042 108.889 108.800 0.078 0.000 2.632 132 G HA2 -0.282 3.678 3.960 0.000 0.000 0.224 132 G HA3 -0.282 3.678 3.960 0.000 0.000 0.224 132 G C 0.349 175.054 174.900 -0.325 0.000 1.341 132 G CA 0.029 45.093 45.100 -0.062 0.000 0.880 132 G HN 0.390 nan 8.290 nan 0.000 0.566 133 S N -2.079 113.359 115.700 -0.437 0.000 2.733 133 S HA 0.270 4.740 4.470 0.000 0.000 0.270 133 S C 0.973 175.257 174.600 -0.528 0.000 1.062 133 S CA 1.197 58.993 58.200 -0.674 0.000 1.256 133 S CB 0.832 63.831 63.200 -0.335 0.000 1.187 133 S HN 0.501 nan 8.310 nan 0.000 0.666 134 D N 2.059 122.276 120.400 -0.306 0.000 2.219 134 D HA -0.018 4.622 4.640 0.000 0.000 0.205 134 D C 1.567 177.819 176.300 -0.080 0.000 0.970 134 D CA 1.378 55.291 54.000 -0.144 0.000 0.851 134 D CB -0.416 40.347 40.800 -0.062 0.000 0.943 134 D HN 0.748 nan 8.370 nan 0.000 0.488 135 Y N -0.327 119.967 120.300 -0.010 0.000 2.639 135 Y HA -0.010 4.540 4.550 0.000 0.000 0.289 135 Y C 0.746 176.624 175.900 -0.037 0.000 1.155 135 Y CA 0.388 58.478 58.100 -0.016 0.000 1.379 135 Y CB -1.743 36.717 38.460 0.001 0.000 0.967 135 Y HN -0.282 nan 8.280 nan 0.000 0.569 136 T N 4.490 119.055 114.554 0.018 0.000 3.781 136 T HA 0.308 4.658 4.350 0.000 0.000 0.286 136 T C 0.235 174.934 174.700 -0.002 0.000 1.277 136 T CA -0.261 61.855 62.100 0.028 0.000 1.136 136 T CB -1.199 67.612 68.868 -0.095 0.000 1.202 136 T HN 0.217 nan 8.240 nan 0.000 0.884 137 I N 1.928 122.502 120.570 0.007 0.000 2.474 137 I HA 0.287 4.457 4.170 0.000 0.000 0.287 137 I C 0.484 176.581 176.117 -0.034 0.000 1.048 137 I CA -0.380 60.896 61.300 -0.040 0.000 1.383 137 I CB 0.872 38.807 38.000 -0.109 0.000 1.412 137 I HN 0.220 nan 8.210 nan 0.000 0.531 138 T N 5.587 120.125 114.554 -0.028 0.000 3.133 138 T HA 0.319 4.669 4.350 0.000 0.000 0.368 138 T C -2.315 172.376 174.700 -0.015 0.000 1.190 138 T CA -1.031 61.062 62.100 -0.011 0.000 1.282 138 T CB 0.792 69.659 68.868 -0.002 0.000 1.042 138 T HN 0.347 nan 8.240 nan 0.000 0.536 139 P HA 0.211 nan 4.420 nan 0.000 0.270 139 P C 0.503 177.796 177.300 -0.012 0.000 1.223 139 P CA -0.302 62.783 63.100 -0.025 0.000 0.785 139 P CB 0.781 32.455 31.700 -0.043 0.000 0.923 140 D N 0.205 120.599 120.400 -0.010 0.000 2.103 140 D HA 0.016 4.656 4.640 0.000 0.000 0.199 140 D C 0.735 177.025 176.300 -0.017 0.000 0.978 140 D CA 1.520 55.518 54.000 -0.004 0.000 0.829 140 D CB 0.019 40.822 40.800 0.006 0.000 0.981 140 D HN 0.293 nan 8.370 nan 0.000 0.464 141 I N 0.699 121.247 120.570 -0.035 0.000 2.647 141 I HA 0.327 4.497 4.170 0.000 0.000 0.295 141 I C -0.577 175.501 176.117 -0.065 0.000 1.078 141 I CA -0.969 60.301 61.300 -0.051 0.000 1.048 141 I CB 2.774 40.729 38.000 -0.075 0.000 1.239 141 I HN -0.169 nan 8.210 nan 0.000 0.421 142 I N 3.058 123.588 120.570 -0.067 0.000 2.785 142 I HA 0.756 4.926 4.170 0.000 0.000 0.302 142 I C -1.270 174.794 176.117 -0.089 0.000 1.069 142 I CA -0.973 60.269 61.300 -0.096 0.000 1.045 142 I CB 2.220 40.137 38.000 -0.140 0.000 1.236 142 I HN 0.143 nan 8.210 nan 0.000 0.429 143 V N 2.977 122.843 119.914 -0.081 0.000 2.495 143 V HA 0.646 4.766 4.120 0.000 0.000 0.298 143 V C 0.213 176.348 176.094 0.068 0.000 1.031 143 V CA -0.168 62.126 62.300 -0.010 0.000 0.871 143 V CB 1.789 33.578 31.823 -0.057 0.000 0.988 143 V HN 1.011 nan 8.190 nan 0.000 0.432 144 T N 2.007 116.634 114.554 0.121 0.000 2.916 144 T HA 0.721 5.071 4.350 0.000 0.000 0.292 144 T C -0.699 174.142 174.700 0.236 0.000 1.055 144 T CA -0.941 61.221 62.100 0.103 0.000 1.009 144 T CB 2.329 71.146 68.868 -0.086 0.000 1.118 144 T HN 0.607 nan 8.240 nan 0.000 0.497 145 R N 1.380 121.948 120.500 0.112 0.000 2.439 145 R HA 0.398 4.738 4.340 0.000 0.000 0.310 145 R C -0.531 175.696 176.300 -0.121 0.000 0.955 145 R CA -0.540 55.440 56.100 -0.200 0.000 0.853 145 R CB 0.919 30.973 30.300 -0.411 0.000 1.171 145 R HN 0.813 nan 8.270 nan 0.000 0.449 146 N N 3.032 121.635 118.700 -0.161 0.000 2.467 146 N HA 0.167 4.907 4.740 0.000 0.000 0.262 146 N C -0.125 175.318 175.510 -0.111 0.000 1.234 146 N CA -0.452 52.549 53.050 -0.081 0.000 0.952 146 N CB 0.918 39.363 38.487 -0.070 0.000 1.158 146 N HN 0.260 nan 8.380 nan 0.000 0.463 147 L N 1.675 122.865 121.223 -0.054 0.000 2.476 147 L HA 0.385 4.725 4.340 0.000 0.000 0.255 147 L C 0.433 177.264 176.870 -0.064 0.000 1.218 147 L CA -0.405 54.404 54.840 -0.051 0.000 0.819 147 L CB 0.140 42.188 42.059 -0.018 0.000 1.119 147 L HN 0.507 nan 8.230 nan 0.000 0.485 148 I N -1.292 119.245 120.570 -0.055 0.000 2.740 148 I HA 0.752 4.922 4.170 0.000 0.000 0.303 148 I C -0.108 175.991 176.117 -0.031 0.000 1.044 148 I CA -0.914 60.355 61.300 -0.052 0.000 1.064 148 I CB 1.944 39.908 38.000 -0.060 0.000 1.249 148 I HN 0.582 nan 8.210 nan 0.000 0.433 149 A N 3.156 125.961 122.820 -0.026 0.000 2.332 149 A HA 0.227 4.547 4.320 0.000 0.000 0.258 149 A C 0.552 178.133 177.584 -0.005 0.000 1.087 149 A CA -0.197 51.832 52.037 -0.014 0.000 0.802 149 A CB 0.200 19.192 19.000 -0.012 0.000 1.042 149 A HN 0.882 nan 8.150 nan 0.000 0.489 150 D N 1.160 121.562 120.400 0.004 0.000 2.182 150 D HA -0.099 4.541 4.640 0.000 0.000 0.201 150 D C 2.077 178.395 176.300 0.031 0.000 0.986 150 D CA 1.904 55.916 54.000 0.019 0.000 0.847 150 D CB -0.230 40.589 40.800 0.032 0.000 0.942 150 D HN 0.627 nan 8.370 nan 0.000 0.467 151 A N 0.484 123.316 122.820 0.021 0.000 2.015 151 A HA -0.170 4.150 4.320 0.000 0.000 0.219 151 A C 2.074 179.668 177.584 0.016 0.000 1.163 151 A CA 1.581 53.631 52.037 0.021 0.000 0.646 151 A CB -0.302 18.703 19.000 0.007 0.000 0.806 151 A HN 0.128 nan 8.150 nan 0.000 0.448 152 E N 0.446 120.649 120.200 0.005 0.000 2.051 152 E HA -0.057 4.293 4.350 0.000 0.000 0.189 152 E C 1.654 178.257 176.600 0.006 0.000 0.979 152 E CA 1.158 57.558 56.400 -0.001 0.000 0.803 152 E CB -0.430 29.260 29.700 -0.017 0.000 0.761 152 E HN 0.590 nan 8.360 nan 0.000 0.451 153 I N 0.967 121.541 120.570 0.007 0.000 2.208 153 I HA -0.234 3.936 4.170 0.000 0.000 0.245 153 I C 1.126 177.258 176.117 0.025 0.000 1.097 153 I CA 1.100 62.406 61.300 0.009 0.000 1.363 153 I CB -0.268 37.734 38.000 0.004 0.000 1.051 153 I HN 0.093 nan 8.210 nan 0.000 0.413 154 N N 0.624 119.352 118.700 0.045 0.000 2.313 154 N HA -0.005 4.735 4.740 0.000 0.000 0.207 154 N C 1.471 177.017 175.510 0.060 0.000 1.141 154 N CA 0.103 53.200 53.050 0.078 0.000 0.830 154 N CB -0.118 38.456 38.487 0.145 0.000 1.008 154 N HN 0.273 nan 8.380 nan 0.000 0.481 155 R N 1.041 121.563 120.500 0.035 0.000 2.119 155 R HA -0.062 4.278 4.340 0.000 0.000 0.246 155 R C 0.946 177.262 176.300 0.028 0.000 1.146 155 R CA 1.667 57.782 56.100 0.025 0.000 0.962 155 R CB 0.152 30.461 30.300 0.015 0.000 0.863 155 R HN 0.169 nan 8.270 nan 0.000 0.442 156 N N -0.663 118.056 118.700 0.032 0.000 2.414 156 N HA 0.060 4.800 4.740 0.000 0.000 0.177 156 N C -0.483 175.053 175.510 0.044 0.000 1.062 156 N CA 0.555 53.624 53.050 0.031 0.000 0.890 156 N CB 0.767 39.269 38.487 0.025 0.000 1.070 156 N HN 0.305 nan 8.380 nan 0.000 0.454 157 E N -0.523 119.715 120.200 0.062 0.000 2.413 157 E HA 0.184 4.534 4.350 0.000 0.000 0.277 157 E C -1.468 175.225 176.600 0.156 0.000 0.958 157 E CA -0.767 55.687 56.400 0.090 0.000 0.779 157 E CB 1.900 31.635 29.700 0.058 0.000 1.278 157 E HN -0.141 nan 8.360 nan 0.000 0.456 158 F N 3.415 123.362 119.950 -0.005 0.000 2.541 158 F HA 0.198 4.725 4.527 0.000 0.000 0.347 158 F C 0.059 175.854 175.800 -0.007 0.000 1.242 158 F CA -0.179 57.817 58.000 -0.007 0.000 1.123 158 F CB -0.378 38.618 39.000 -0.007 0.000 1.354 158 F HN 0.456 nan 8.300 nan 0.000 0.621 159 L N 4.740 125.908 121.223 -0.093 0.000 2.221 159 L HA 0.149 4.489 4.340 0.000 0.000 0.202 159 L C 0.346 177.025 176.870 -0.317 0.000 1.074 159 L CA 0.412 55.134 54.840 -0.196 0.000 0.795 159 L CB -0.373 41.643 42.059 -0.072 0.000 0.960 159 L HN 0.373 nan 8.230 nan 0.000 0.458 160 V N -2.948 116.811 119.914 -0.258 0.000 3.078 160 V HA 0.667 4.787 4.120 0.000 0.000 0.311 160 V C -1.555 174.486 176.094 -0.088 0.000 1.138 160 V CA -0.920 61.254 62.300 -0.210 0.000 1.007 160 V CB 2.182 33.952 31.823 -0.088 0.000 1.045 160 V HN 0.211 nan 8.190 nan 0.000 0.432 161 D N 1.086 121.450 120.400 -0.060 0.000 2.801 161 D HA 0.318 4.958 4.640 0.000 0.000 0.277 161 D C 0.728 177.034 176.300 0.011 0.000 1.125 161 D CA 0.141 54.189 54.000 0.081 0.000 1.102 161 D CB 0.722 41.632 40.800 0.182 0.000 1.400 161 D HN 0.648 nan 8.370 nan 0.000 0.601 162 E N -0.383 119.827 120.200 0.016 0.000 2.516 162 E HA -0.080 4.270 4.350 0.000 0.000 0.199 162 E C -0.214 176.356 176.600 -0.050 0.000 1.069 162 E CA 0.455 56.842 56.400 -0.022 0.000 0.876 162 E CB -0.457 29.235 29.700 -0.014 0.000 0.843 162 E HN 0.338 nan 8.360 nan 0.000 0.530 163 N N 0.474 119.148 118.700 -0.043 0.000 2.204 163 N HA 0.201 4.941 4.740 0.000 0.000 0.219 163 N C -0.461 175.008 175.510 -0.069 0.000 1.151 163 N CA -0.105 52.913 53.050 -0.054 0.000 0.867 163 N CB 0.989 39.459 38.487 -0.029 0.000 1.043 163 N HN 0.200 nan 8.380 nan 0.000 0.516 164 I N -0.512 120.008 120.570 -0.083 0.000 2.769 164 I HA 0.509 4.679 4.170 0.000 0.000 0.298 164 I C -0.518 175.545 176.117 -0.091 0.000 1.128 164 I CA -0.514 60.736 61.300 -0.084 0.000 1.031 164 I CB 1.828 39.771 38.000 -0.095 0.000 1.235 164 I HN 0.051 nan 8.210 nan 0.000 0.423 165 A N 3.446 126.222 122.820 -0.072 0.000 2.640 165 A HA -0.232 4.088 4.320 0.000 0.000 0.300 165 A C 1.179 178.700 177.584 -0.104 0.000 1.499 165 A CA 1.407 53.410 52.037 -0.058 0.000 0.759 165 A CB -2.711 16.260 19.000 -0.048 0.000 1.048 165 A HN 1.326 nan 8.150 nan 0.000 0.450 166 T N -4.366 110.063 114.554 -0.209 0.000 3.118 166 T HA 0.083 4.433 4.350 0.000 0.000 0.260 166 T C 0.977 175.367 174.700 -0.517 0.000 1.139 166 T CA 1.707 63.574 62.100 -0.389 0.000 1.085 166 T CB -0.347 68.194 68.868 -0.545 0.000 0.934 166 T HN 0.704 nan 8.240 nan 0.000 0.518 167 Y N 0.975 121.267 120.300 -0.014 0.000 2.557 167 Y HA 0.641 5.191 4.550 0.000 0.000 0.247 167 Y C 1.398 177.290 175.900 -0.013 0.000 1.164 167 Y CA -1.092 56.999 58.100 -0.014 0.000 1.218 167 Y CB 0.194 38.643 38.460 -0.017 0.000 1.210 167 Y HN 0.272 nan 8.280 nan 0.000 0.529 168 A N 0.338 123.200 122.820 0.071 0.000 2.548 168 A HA 0.066 4.386 4.320 0.000 0.000 0.247 168 A C 1.408 179.018 177.584 0.043 0.000 1.067 168 A CA 0.555 52.620 52.037 0.047 0.000 0.757 168 A CB 0.227 19.235 19.000 0.013 0.000 0.996 168 A HN 0.439 nan 8.150 nan 0.000 0.504 169 S N 2.025 117.751 115.700 0.044 0.000 2.387 169 S HA -0.156 4.314 4.470 0.000 0.000 0.230 169 S C 1.616 176.232 174.600 0.027 0.000 1.035 169 S CA 1.739 59.963 58.200 0.039 0.000 1.014 169 S CB -0.381 62.842 63.200 0.038 0.000 0.836 169 S HN 0.661 nan 8.310 nan 0.000 0.466 170 L N 0.493 121.726 121.223 0.015 0.000 2.465 170 L HA 0.042 4.382 4.340 0.000 0.000 0.224 170 L C 0.824 177.688 176.870 -0.009 0.000 1.145 170 L CA 0.455 55.294 54.840 -0.003 0.000 0.834 170 L CB -0.151 41.902 42.059 -0.011 0.000 0.944 170 L HN 0.070 nan 8.230 nan 0.000 0.451 171 R N 0.900 121.398 120.500 -0.004 0.000 2.298 171 R HA 0.397 4.737 4.340 0.000 0.000 0.310 171 R C 0.222 176.517 176.300 -0.008 0.000 1.068 171 R CA -0.339 55.754 56.100 -0.011 0.000 0.957 171 R CB 0.849 31.138 30.300 -0.018 0.000 1.003 171 R HN 0.029 nan 8.270 nan 0.000 0.454 172 A N 1.803 124.616 122.820 -0.012 0.000 2.425 172 A HA 0.462 4.782 4.320 0.000 0.000 0.249 172 A C 1.305 178.884 177.584 -0.008 0.000 1.084 172 A CA 0.632 52.664 52.037 -0.009 0.000 0.781 172 A CB 0.227 19.219 19.000 -0.013 0.000 1.019 172 A HN 0.914 nan 8.150 nan 0.000 0.490 173 G N 1.381 110.179 108.800 -0.004 0.000 2.258 173 G HA2 -0.277 3.683 3.960 0.000 0.000 0.233 173 G HA3 -0.277 3.683 3.960 0.000 0.000 0.233 173 G C 0.920 175.819 174.900 -0.002 0.000 1.006 173 G CA 0.643 45.740 45.100 -0.005 0.000 0.620 173 G HN 0.954 nan 8.290 nan 0.000 0.511 174 N N 1.878 120.578 118.700 0.000 0.000 2.680 174 N HA 0.272 5.012 4.740 0.000 0.000 0.197 174 N C 1.819 177.342 175.510 0.022 0.000 1.288 174 N CA 1.747 54.803 53.050 0.009 0.000 0.924 174 N CB -0.916 37.585 38.487 0.023 0.000 1.025 174 N HN 1.736 nan 8.380 nan 0.000 0.447 175 G N -0.372 108.436 108.800 0.014 0.000 2.157 175 G HA2 -0.313 3.647 3.960 0.000 0.000 0.248 175 G HA3 -0.313 3.647 3.960 0.000 0.000 0.248 175 G C 0.121 175.030 174.900 0.015 0.000 0.979 175 G CA 0.142 45.250 45.100 0.013 0.000 0.650 175 G HN 0.602 nan 8.290 nan 0.000 0.529 176 N N 0.086 118.797 118.700 0.019 0.000 2.482 176 N HA 0.632 5.372 4.740 0.000 0.000 0.260 176 N C 0.696 176.217 175.510 0.018 0.000 1.236 176 N CA 0.199 53.263 53.050 0.023 0.000 0.938 176 N CB 0.287 38.791 38.487 0.029 0.000 1.128 176 N HN 0.406 nan 8.380 nan 0.000 0.448 177 M N 1.850 121.465 119.600 0.026 0.000 2.706 177 M HA 0.500 4.980 4.480 0.000 0.000 0.304 177 M C -2.078 174.267 176.300 0.074 0.000 1.217 177 M CA -1.932 53.383 55.300 0.025 0.000 0.922 177 M CB 1.628 34.223 32.600 -0.008 0.000 1.637 177 M HN 0.405 nan 8.290 nan 0.000 0.492 178 P HA 0.200 nan 4.420 nan 0.000 0.272 178 P C -1.263 176.211 177.300 0.289 0.000 1.240 178 P CA -0.166 63.052 63.100 0.197 0.000 0.791 178 P CB 0.360 32.233 31.700 0.288 0.000 0.978 179 L N 1.140 122.490 121.223 0.212 0.000 2.325 179 L HA 0.358 4.698 4.340 0.000 0.000 0.279 179 L C 0.119 177.099 176.870 0.183 0.000 1.054 179 L CA -0.969 53.994 54.840 0.205 0.000 0.804 179 L CB 0.853 42.998 42.059 0.144 0.000 1.200 179 L HN 0.223 nan 8.230 nan 0.000 0.436 180 L N 2.894 124.222 121.223 0.175 0.000 2.315 180 L HA 0.134 4.474 4.340 0.000 0.000 0.283 180 L C 0.997 177.970 176.870 0.170 0.000 1.089 180 L CA 0.633 55.498 54.840 0.043 0.000 0.833 180 L CB 0.153 42.282 42.059 0.117 0.000 1.170 180 L HN 0.567 nan 8.230 nan 0.000 0.442 181 H N 4.752 123.876 119.070 0.090 0.000 2.418 181 H HA 0.406 4.962 4.556 0.000 0.000 0.300 181 H C -0.190 175.217 175.328 0.131 0.000 1.041 181 H CA 0.586 56.742 56.048 0.180 0.000 1.364 181 H CB 0.807 30.743 29.762 0.291 0.000 1.439 181 H HN 0.666 nan 8.280 nan 0.000 0.540 182 A N 0.255 123.072 122.820 -0.004 0.000 2.574 182 A HA 0.406 4.726 4.320 0.000 0.000 0.297 182 A C -1.171 176.370 177.584 -0.072 0.000 1.062 182 A CA -0.388 51.600 52.037 -0.081 0.000 0.686 182 A CB 1.609 20.486 19.000 -0.205 0.000 1.285 182 A HN 0.177 nan 8.150 nan 0.000 0.403 183 S N 1.400 117.066 115.700 -0.056 0.000 2.474 183 S HA 0.692 5.162 4.470 0.000 0.000 0.321 183 S C -0.852 173.713 174.600 -0.058 0.000 1.080 183 S CA -0.414 57.752 58.200 -0.057 0.000 1.106 183 S CB -0.175 62.999 63.200 -0.043 0.000 0.984 183 S HN 0.498 nan 8.310 nan 0.000 0.464 184 I N 4.291 124.818 120.570 -0.072 0.000 2.390 184 I HA 0.284 4.454 4.170 0.000 0.000 0.283 184 I C 0.175 176.268 176.117 -0.039 0.000 1.016 184 I CA -0.457 60.798 61.300 -0.074 0.000 1.151 184 I CB 1.751 39.674 38.000 -0.128 0.000 1.293 184 I HN 0.576 nan 8.210 nan 0.000 0.458 185 S N 5.729 121.427 115.700 -0.003 0.000 2.525 185 S HA 0.488 4.958 4.470 0.000 0.000 0.278 185 S C -0.447 174.187 174.600 0.057 0.000 1.234 185 S CA -0.337 57.878 58.200 0.024 0.000 1.058 185 S CB 0.615 63.835 63.200 0.035 0.000 0.983 185 S HN 0.672 nan 8.310 nan 0.000 0.495 186 C N 4.420 123.771 119.300 0.086 0.000 2.456 186 C HA 0.671 5.131 4.460 0.000 0.000 0.325 186 C C -0.374 174.777 174.990 0.269 0.000 1.217 186 C CA -0.900 58.232 59.018 0.190 0.000 1.687 186 C CB 1.010 28.826 27.740 0.127 0.000 2.270 186 C HN 0.885 nan 8.230 nan 0.000 0.499 187 K N 1.674 122.288 120.400 0.356 0.000 2.637 187 K HA 0.116 4.436 4.320 0.000 0.000 0.248 187 K C 0.477 177.131 176.600 0.089 0.000 0.971 187 K CA -0.473 55.938 56.287 0.206 0.000 0.858 187 K CB 1.201 33.760 32.500 0.098 0.000 1.170 187 K HN 0.981 nan 8.250 nan 0.000 0.443 188 W N 4.393 125.565 121.300 -0.213 0.000 2.355 188 W HA -0.154 4.506 4.660 0.000 0.000 0.309 188 W C 0.191 176.417 176.519 -0.489 0.000 1.206 188 W CA 2.021 58.962 57.345 -0.673 0.000 1.284 188 W CB 0.433 29.619 29.460 -0.455 0.000 1.145 188 W HN 0.542 nan 8.180 nan 0.000 0.502 189 T N -2.229 112.128 114.554 -0.329 0.000 2.865 189 T HA 0.640 4.990 4.350 0.000 0.000 0.294 189 T C -0.846 173.769 174.700 -0.141 0.000 1.119 189 T CA -0.831 61.060 62.100 -0.349 0.000 1.007 189 T CB 2.502 71.190 68.868 -0.299 0.000 1.225 189 T HN -0.035 nan 8.240 nan 0.000 0.515 190 I N 0.612 121.114 120.570 -0.113 0.000 2.608 190 I HA 0.610 4.780 4.170 0.000 0.000 0.295 190 I C -0.488 175.607 176.117 -0.037 0.000 1.049 190 I CA -1.196 60.073 61.300 -0.051 0.000 1.063 190 I CB 2.161 40.140 38.000 -0.035 0.000 1.248 190 I HN 0.405 nan 8.210 nan 0.000 0.424 191 R N 2.299 122.788 120.500 -0.019 0.000 2.621 191 R HA 0.302 4.642 4.340 0.000 0.000 0.292 191 R C 0.773 177.069 176.300 -0.007 0.000 0.969 191 R CA -0.510 55.582 56.100 -0.013 0.000 0.887 191 R CB 1.971 32.267 30.300 -0.008 0.000 1.180 191 R HN 0.795 nan 8.270 nan 0.000 0.450 192 S N 0.510 116.206 115.700 -0.007 0.000 2.440 192 S HA -0.185 4.285 4.470 0.000 0.000 0.238 192 S C 1.095 175.694 174.600 -0.001 0.000 1.010 192 S CA 1.579 59.777 58.200 -0.003 0.000 0.972 192 S CB -0.107 63.090 63.200 -0.004 0.000 0.774 192 S HN 0.681 nan 8.310 nan 0.000 0.501 193 D N 3.252 123.652 120.400 -0.001 0.000 2.110 193 D HA -0.213 4.427 4.640 0.000 0.000 0.202 193 D C 2.149 178.451 176.300 0.003 0.000 0.975 193 D CA 1.249 55.249 54.000 0.001 0.000 0.839 193 D CB -0.746 40.054 40.800 -0.000 0.000 0.996 193 D HN 0.696 nan 8.370 nan 0.000 0.464 194 R N 0.920 121.422 120.500 0.004 0.000 2.237 194 R HA 0.219 4.559 4.340 0.000 0.000 0.219 194 R C 2.111 178.418 176.300 0.011 0.000 1.080 194 R CA 1.000 57.104 56.100 0.007 0.000 0.995 194 R CB -0.486 29.819 30.300 0.009 0.000 0.875 194 R HN 0.170 nan 8.270 nan 0.000 0.462 195 A N 1.249 124.074 122.820 0.009 0.000 2.119 195 A HA -0.043 4.277 4.320 0.000 0.000 0.217 195 A C 1.636 179.228 177.584 0.014 0.000 1.153 195 A CA 0.522 52.567 52.037 0.014 0.000 0.692 195 A CB -0.064 18.942 19.000 0.011 0.000 0.799 195 A HN 0.220 nan 8.150 nan 0.000 0.458 196 Q N 0.882 120.688 119.800 0.010 0.000 2.436 196 Q HA -0.137 4.203 4.340 0.000 0.000 0.209 196 Q C 1.388 177.394 176.000 0.010 0.000 0.965 196 Q CA 1.218 57.027 55.803 0.009 0.000 0.910 196 Q CB -0.560 28.182 28.738 0.006 0.000 0.980 196 Q HN 0.953 nan 8.270 nan 0.000 0.491 197 N N 0.439 119.145 118.700 0.011 0.000 2.453 197 N HA -0.096 4.644 4.740 0.000 0.000 0.183 197 N C 1.411 176.928 175.510 0.011 0.000 1.041 197 N CA 1.219 54.275 53.050 0.009 0.000 0.900 197 N CB -0.355 38.137 38.487 0.008 0.000 0.961 197 N HN 0.134 nan 8.380 nan 0.000 0.443 198 A N 1.081 123.911 122.820 0.017 0.000 1.969 198 A HA -0.011 4.309 4.320 0.000 0.000 0.218 198 A C 2.353 179.946 177.584 0.016 0.000 1.169 198 A CA 0.777 52.826 52.037 0.019 0.000 0.635 198 A CB -0.392 18.625 19.000 0.029 0.000 0.810 198 A HN 0.291 nan 8.150 nan 0.000 0.445 199 R N 0.164 120.673 120.500 0.015 0.000 2.073 199 R HA -0.085 4.255 4.340 0.000 0.000 0.229 199 R C 2.610 178.918 176.300 0.013 0.000 1.120 199 R CA 1.585 57.694 56.100 0.014 0.000 0.967 199 R CB -0.362 29.945 30.300 0.012 0.000 0.862 199 R HN 0.698 nan 8.270 nan 0.000 0.436 200 S N 0.868 116.575 115.700 0.011 0.000 2.383 200 S HA -0.112 4.358 4.470 0.000 0.000 0.227 200 S C 1.764 176.370 174.600 0.009 0.000 1.026 200 S CA 0.874 59.080 58.200 0.011 0.000 0.981 200 S CB -0.110 63.094 63.200 0.007 0.000 0.818 200 S HN 0.312 nan 8.310 nan 0.000 0.472 201 E N 1.443 121.645 120.200 0.003 0.000 2.072 201 E HA -0.008 4.342 4.350 0.000 0.000 0.191 201 E C 2.324 178.920 176.600 -0.006 0.000 0.985 201 E CA 0.799 57.194 56.400 -0.007 0.000 0.801 201 E CB -0.621 29.072 29.700 -0.012 0.000 0.750 201 E HN 0.703 nan 8.360 nan 0.000 0.452 202 G N 1.152 109.955 108.800 0.005 0.000 2.418 202 G HA2 -0.238 3.722 3.960 0.000 0.000 0.217 202 G HA3 -0.238 3.722 3.960 0.000 0.000 0.217 202 G C 1.560 176.475 174.900 0.025 0.000 1.158 202 G CA 0.422 45.530 45.100 0.013 0.000 0.771 202 G HN 0.095 nan 8.290 nan 0.000 0.545 203 L N 0.392 121.632 121.223 0.027 0.000 2.141 203 L HA -0.043 4.297 4.340 0.000 0.000 0.209 203 L C 2.667 179.569 176.870 0.053 0.000 1.094 203 L CA 0.585 55.447 54.840 0.038 0.000 0.763 203 L CB -0.295 41.783 42.059 0.032 0.000 0.908 203 L HN 0.127 nan 8.230 nan 0.000 0.437 204 N N 0.032 118.759 118.700 0.044 0.000 2.188 204 N HA -0.121 4.619 4.740 0.000 0.000 0.184 204 N C 1.926 177.484 175.510 0.080 0.000 1.018 204 N CA 1.165 54.251 53.050 0.061 0.000 0.858 204 N CB -0.182 38.328 38.487 0.038 0.000 0.989 204 N HN 0.300 nan 8.380 nan 0.000 0.426 205 L N 0.218 121.462 121.223 0.036 0.000 2.093 205 L HA -0.095 4.245 4.340 0.000 0.000 0.208 205 L C 2.194 179.208 176.870 0.240 0.000 1.085 205 L CA 0.622 55.509 54.840 0.078 0.000 0.755 205 L CB -0.330 41.731 42.059 0.004 0.000 0.904 205 L HN -0.035 nan 8.230 nan 0.000 0.435 206 V N -0.089 119.907 119.914 0.137 0.000 2.270 206 V HA -0.260 3.860 4.120 0.000 0.000 0.245 206 V C 2.549 178.716 176.094 0.122 0.000 1.043 206 V CA 1.750 64.119 62.300 0.115 0.000 1.014 206 V CB -0.553 31.310 31.823 0.068 0.000 0.645 206 V HN 0.404 nan 8.190 nan 0.000 0.447 207 R N 0.424 120.993 120.500 0.116 0.000 2.152 207 R HA -0.058 4.283 4.340 0.000 0.000 0.232 207 R C 1.542 177.924 176.300 0.136 0.000 1.117 207 R CA 1.258 57.421 56.100 0.106 0.000 0.981 207 R CB -0.216 30.139 30.300 0.092 0.000 0.870 207 R HN 0.539 nan 8.270 nan 0.000 0.451 208 N N 0.922 119.753 118.700 0.219 0.000 2.205 208 N HA -0.004 4.736 4.740 0.000 0.000 0.201 208 N C -0.196 175.483 175.510 0.280 0.000 1.128 208 N CA -0.031 53.190 53.050 0.285 0.000 0.867 208 N CB 0.535 39.213 38.487 0.317 0.000 0.996 208 N HN 0.281 nan 8.380 nan 0.000 0.503 209 R N 0.966 121.555 120.500 0.147 0.000 2.594 209 R HA 0.269 4.609 4.340 0.000 0.000 0.272 209 R C -0.571 175.638 176.300 -0.151 0.000 1.074 209 R CA 0.068 56.068 56.100 -0.166 0.000 1.105 209 R CB 0.723 30.964 30.300 -0.099 0.000 1.008 209 R HN -0.228 nan 8.270 nan 0.000 0.472 210 K N 1.878 122.136 120.400 -0.236 0.000 2.572 210 K HA 0.409 4.729 4.320 0.000 0.000 0.244 210 K C -0.700 175.811 176.600 -0.148 0.000 0.965 210 K CA -0.128 56.049 56.287 -0.183 0.000 0.943 210 K CB 1.883 34.247 32.500 -0.227 0.000 1.154 210 K HN 1.014 nan 8.250 nan 0.000 0.447 211 G N 1.722 110.462 108.800 -0.100 0.000 2.373 211 G HA2 -0.161 3.799 3.960 0.000 0.000 0.634 211 G HA3 -0.161 3.799 3.960 0.000 0.000 0.634 211 G C -1.367 173.506 174.900 -0.045 0.000 1.267 211 G CA -1.097 43.966 45.100 -0.061 0.000 1.008 211 G HN 0.542 nan 8.290 nan 0.000 0.497 212 R N -0.416 120.074 120.500 -0.016 0.000 2.491 212 R HA 0.416 4.756 4.340 0.000 0.000 0.283 212 R C 0.486 176.784 176.300 -0.003 0.000 1.072 212 R CA -0.614 55.481 56.100 -0.008 0.000 1.048 212 R CB 0.390 30.694 30.300 0.005 0.000 0.983 212 R HN 0.716 nan 8.270 nan 0.000 0.450 213 L N 7.022 128.242 121.223 -0.005 0.000 2.490 213 L HA 0.203 4.543 4.340 0.000 0.000 0.274 213 L C -2.103 174.758 176.870 -0.014 0.000 1.201 213 L CA -1.026 53.828 54.840 0.023 0.000 0.869 213 L CB 0.492 42.559 42.059 0.012 0.000 1.123 213 L HN 0.614 nan 8.230 nan 0.000 0.484 214 P HA 0.140 nan 4.420 nan 0.000 0.273 214 P C -1.114 176.120 177.300 -0.110 0.000 1.250 214 P CA -0.194 62.892 63.100 -0.023 0.000 0.793 214 P CB 0.285 32.023 31.700 0.063 0.000 1.011 215 H N -0.225 118.732 119.070 -0.189 0.000 2.897 215 H HA 0.200 4.756 4.556 0.000 0.000 0.347 215 H C 0.009 175.276 175.328 -0.101 0.000 1.068 215 H CA 0.955 56.903 56.048 -0.168 0.000 1.426 215 H CB -0.214 29.381 29.762 -0.278 0.000 1.410 215 H HN 0.216 nan 8.280 nan 0.000 0.597 216 I N 4.294 124.901 120.570 0.061 0.000 2.476 216 I HA 0.257 4.427 4.170 0.000 0.000 0.281 216 I C -0.759 175.397 176.117 0.066 0.000 1.040 216 I CA -0.701 60.622 61.300 0.039 0.000 1.094 216 I CB 0.898 38.915 38.000 0.027 0.000 1.219 216 I HN 0.316 nan 8.210 nan 0.000 0.450 217 V N 4.006 123.955 119.914 0.057 0.000 3.141 217 V HA 0.757 4.877 4.120 0.000 0.000 0.312 217 V C -0.876 175.276 176.094 0.097 0.000 1.157 217 V CA -0.720 61.651 62.300 0.118 0.000 1.041 217 V CB 2.433 34.335 31.823 0.132 0.000 1.071 217 V HN 0.276 nan 8.190 nan 0.000 0.441 218 V N 1.390 121.401 119.914 0.161 0.000 2.656 218 V HA 0.679 4.799 4.120 0.000 0.000 0.307 218 V C -0.507 175.706 176.094 0.198 0.000 1.051 218 V CA -0.499 61.881 62.300 0.134 0.000 0.893 218 V CB 1.884 33.770 31.823 0.106 0.000 0.999 218 V HN 0.833 nan 8.190 nan 0.000 0.426 219 V N 3.153 123.168 119.914 0.168 0.000 2.495 219 V HA 0.764 4.884 4.120 0.000 0.000 0.298 219 V C -0.033 176.257 176.094 0.328 0.000 1.031 219 V CA -0.195 62.234 62.300 0.216 0.000 0.871 219 V CB 2.023 33.894 31.823 0.081 0.000 0.988 219 V HN 0.971 nan 8.190 nan 0.000 0.432 220 T N 2.649 117.384 114.554 0.303 0.000 2.900 220 T HA 0.669 5.019 4.350 0.000 0.000 0.303 220 T C 0.152 174.785 174.700 -0.111 0.000 1.142 220 T CA 0.382 62.582 62.100 0.167 0.000 1.007 220 T CB 1.930 70.839 68.868 0.067 0.000 1.156 220 T HN 0.823 nan 8.240 nan 0.000 0.490 221 A N 2.101 124.548 122.820 -0.621 0.000 2.503 221 A HA 0.474 4.794 4.320 0.000 0.000 0.263 221 A C 0.416 177.495 177.584 -0.841 0.000 1.258 221 A CA -0.112 51.189 52.037 -1.227 0.000 0.936 221 A CB -0.211 17.391 19.000 -2.330 0.000 1.070 221 A HN 0.712 nan 8.150 nan 0.000 0.522 222 E N 1.853 121.796 120.200 -0.427 0.000 2.480 222 E HA 0.079 4.429 4.350 0.000 0.000 0.258 222 E C -1.481 175.140 176.600 0.036 0.000 0.984 222 E CA -1.537 54.725 56.400 -0.229 0.000 0.930 222 E CB 0.775 30.412 29.700 -0.106 0.000 0.936 222 E HN 0.246 nan 8.360 nan 0.000 0.466 223 P HA -0.039 nan 4.420 nan 0.000 0.224 223 P C -0.102 177.227 177.300 0.048 0.000 1.157 223 P CA 0.532 63.680 63.100 0.080 0.000 0.799 223 P CB 0.027 31.725 31.700 -0.004 0.000 0.809 224 T N -3.165 111.401 114.554 0.021 0.000 2.806 224 T HA 0.349 4.699 4.350 0.000 0.000 0.290 224 T C -2.088 172.627 174.700 0.024 0.000 0.966 224 T CA -2.115 59.997 62.100 0.020 0.000 1.060 224 T CB 1.565 70.437 68.868 0.007 0.000 0.927 224 T HN -0.212 nan 8.240 nan 0.000 0.485 225 P HA -0.164 nan 4.420 nan 0.000 0.216 225 P C 1.963 179.275 177.300 0.020 0.000 1.150 225 P CA 1.349 64.473 63.100 0.040 0.000 0.837 225 P CB -0.017 31.724 31.700 0.068 0.000 0.786 226 S N -0.444 115.263 115.700 0.012 0.000 2.356 226 S HA -0.177 4.293 4.470 0.000 0.000 0.223 226 S C 2.034 176.633 174.600 -0.000 0.000 1.032 226 S CA 1.054 59.256 58.200 0.002 0.000 1.005 226 S CB -0.996 62.200 63.200 -0.006 0.000 0.867 226 S HN 0.062 nan 8.310 nan 0.000 0.449 227 R N 0.647 121.147 120.500 -0.001 0.000 2.090 227 R HA 0.241 4.581 4.340 0.000 0.000 0.228 227 R C 2.365 178.667 176.300 0.003 0.000 1.110 227 R CA 1.384 57.481 56.100 -0.005 0.000 0.973 227 R CB -0.522 29.768 30.300 -0.016 0.000 0.869 227 R HN 0.466 nan 8.270 nan 0.000 0.440 228 I N 0.654 121.232 120.570 0.014 0.000 2.208 228 I HA -0.310 3.860 4.170 0.000 0.000 0.245 228 I C 2.444 178.564 176.117 0.006 0.000 1.097 228 I CA 1.583 62.898 61.300 0.025 0.000 1.363 228 I CB -0.392 37.635 38.000 0.044 0.000 1.051 228 I HN 0.235 nan 8.210 nan 0.000 0.413 229 S N 0.448 116.147 115.700 -0.002 0.000 2.442 229 S HA -0.184 4.286 4.470 0.000 0.000 0.236 229 S C 2.091 176.687 174.600 -0.006 0.000 1.007 229 S CA 1.263 59.457 58.200 -0.010 0.000 0.965 229 S CB -0.768 62.427 63.200 -0.009 0.000 0.773 229 S HN 0.578 nan 8.310 nan 0.000 0.504 230 S N 0.630 116.328 115.700 -0.002 0.000 2.442 230 S HA 0.046 4.516 4.470 0.000 0.000 0.236 230 S C 1.530 176.131 174.600 0.002 0.000 1.007 230 S CA 0.843 59.042 58.200 -0.001 0.000 0.965 230 S CB -0.405 62.795 63.200 -0.001 0.000 0.773 230 S HN 0.565 nan 8.310 nan 0.000 0.504 231 I N 0.201 120.773 120.570 0.004 0.000 4.244 231 I HA 0.520 4.690 4.170 0.000 0.000 0.318 231 I C 2.083 178.200 176.117 0.001 0.000 1.282 231 I CA 0.353 61.658 61.300 0.008 0.000 1.276 231 I CB -0.086 37.925 38.000 0.018 0.000 1.183 231 I HN 0.195 nan 8.210 nan 0.000 0.431 232 A N 0.843 123.658 122.820 -0.009 0.000 1.930 232 A HA 0.200 4.520 4.320 0.000 0.000 0.215 232 A C 1.211 178.777 177.584 -0.031 0.000 1.176 232 A CA 0.493 52.513 52.037 -0.027 0.000 0.632 232 A CB -0.658 18.313 19.000 -0.048 0.000 0.819 232 A HN 0.297 nan 8.150 nan 0.000 0.445 233 L N -0.347 120.862 121.223 -0.023 0.000 2.439 233 L HA 0.474 4.814 4.340 0.000 0.000 0.269 233 L C 1.016 177.878 176.870 -0.013 0.000 1.179 233 L CA 0.559 55.386 54.840 -0.021 0.000 0.828 233 L CB 0.067 42.117 42.059 -0.015 0.000 1.106 233 L HN 0.631 nan 8.230 nan 0.000 0.467 234 G N 1.299 110.091 108.800 -0.012 0.000 2.707 234 G HA2 -0.004 3.956 3.960 0.000 0.000 0.686 234 G HA3 -0.004 3.956 3.960 0.000 0.000 0.686 234 G C -0.498 174.398 174.900 -0.007 0.000 1.315 234 G CA -0.403 44.693 45.100 -0.007 0.000 0.832 234 G HN 0.934 nan 8.290 nan 0.000 0.573 235 T N -2.384 112.169 114.554 -0.002 0.000 2.883 235 T HA 0.934 5.284 4.350 0.000 0.000 0.296 235 T C 1.081 175.784 174.700 0.004 0.000 1.117 235 T CA 0.674 62.774 62.100 -0.001 0.000 1.006 235 T CB 1.780 70.647 68.868 -0.002 0.000 1.191 235 T HN 2.775 nan 8.240 nan 0.000 0.508 236 G N 0.834 109.638 108.800 0.007 0.000 2.352 236 G HA2 -0.183 3.777 3.960 0.000 0.000 0.204 236 G HA3 -0.183 3.777 3.960 0.000 0.000 0.204 236 G C 0.489 175.398 174.900 0.014 0.000 1.004 236 G CA 0.573 45.679 45.100 0.010 0.000 0.648 236 G HN 0.742 nan 8.290 nan 0.000 0.491 237 E N -0.387 119.821 120.200 0.014 0.000 2.288 237 E HA 0.388 4.738 4.350 0.000 0.000 0.200 237 E C 0.646 177.258 176.600 0.021 0.000 0.880 237 E CA 0.364 56.775 56.400 0.018 0.000 0.971 237 E CB 0.709 30.420 29.700 0.017 0.000 0.954 237 E HN 0.380 nan 8.360 nan 0.000 0.489 238 I N 2.405 122.987 120.570 0.020 0.000 2.354 238 I HA 0.138 4.308 4.170 0.000 0.000 0.292 238 I C 0.168 176.302 176.117 0.028 0.000 0.989 238 I CA -0.332 60.984 61.300 0.028 0.000 1.188 238 I CB 1.381 39.396 38.000 0.026 0.000 1.342 238 I HN -0.026 nan 8.210 nan 0.000 0.457 239 D N 3.565 123.993 120.400 0.046 0.000 2.097 239 D HA -0.064 4.576 4.640 0.000 0.000 0.195 239 D C 0.544 176.868 176.300 0.040 0.000 0.989 239 D CA 1.409 55.441 54.000 0.052 0.000 0.827 239 D CB 0.426 41.280 40.800 0.090 0.000 0.966 239 D HN 0.534 nan 8.370 nan 0.000 0.456 240 C N -1.179 118.154 119.300 0.056 0.000 3.303 240 C HA 0.453 4.913 4.460 0.000 0.000 0.340 240 C C -1.486 173.469 174.990 -0.058 0.000 1.274 240 C CA -0.809 58.173 59.018 -0.060 0.000 1.234 240 C CB 0.818 28.470 27.740 -0.146 0.000 1.532 240 C HN -0.043 nan 8.230 nan 0.000 0.483 241 V N 3.478 123.264 119.914 -0.215 0.000 2.581 241 V HA 0.593 4.713 4.120 0.000 0.000 0.303 241 V C -1.228 174.672 176.094 -0.325 0.000 1.041 241 V CA -0.362 61.882 62.300 -0.093 0.000 0.907 241 V CB 1.769 33.571 31.823 -0.034 0.000 0.994 241 V HN 0.772 nan 8.190 nan 0.000 0.442 242 Y N 2.406 122.726 120.300 0.033 0.000 2.350 242 Y HA 0.459 5.009 4.550 0.000 0.000 0.338 242 Y C 0.147 176.107 175.900 0.099 0.000 0.961 242 Y CA -0.601 57.519 58.100 0.034 0.000 1.100 242 Y CB 1.269 39.717 38.460 -0.020 0.000 1.179 242 Y HN 0.608 nan 8.280 nan 0.000 0.454 243 H N 4.524 123.674 119.070 0.133 0.000 2.502 243 H HA 0.082 4.638 4.556 0.000 0.000 0.327 243 H C 0.710 176.188 175.328 0.251 0.000 1.099 243 H CA -0.427 55.736 56.048 0.191 0.000 1.323 243 H CB 1.038 30.868 29.762 0.114 0.000 1.450 243 H HN 0.892 nan 8.280 nan 0.000 0.502 244 F N 3.042 122.831 119.950 -0.268 0.000 2.408 244 F HA 0.158 4.685 4.527 0.000 0.000 0.300 244 F C 0.341 176.300 175.800 0.266 0.000 1.090 244 F CA 0.665 58.743 58.000 0.129 0.000 1.427 244 F CB 0.416 39.612 39.000 0.328 0.000 1.070 244 F HN 0.393 nan 8.300 nan 0.000 0.549 245 A N 0.792 123.427 122.820 -0.308 0.000 3.464 245 A HA 0.395 4.715 4.320 0.000 0.000 0.243 245 A C 0.429 178.032 177.584 0.032 0.000 1.100 245 A CA -0.473 51.359 52.037 -0.342 0.000 0.957 245 A CB -0.824 17.548 19.000 -1.046 0.000 1.340 245 A HN 0.388 nan 8.150 nan 0.000 0.645 246 L N 0.157 121.388 121.223 0.014 0.000 2.046 246 L HA -0.102 4.238 4.340 0.000 0.000 0.208 246 L C 2.103 179.004 176.870 0.052 0.000 1.077 246 L CA 2.367 57.214 54.840 0.013 0.000 0.747 246 L CB -0.651 41.393 42.059 -0.025 0.000 0.896 246 L HN 0.742 nan 8.230 nan 0.000 0.432 247 Y N -0.616 119.728 120.300 0.074 0.000 2.181 247 Y HA -0.273 4.277 4.550 0.000 0.000 0.288 247 Y C 2.453 178.326 175.900 -0.046 0.000 1.146 247 Y CA 0.770 58.889 58.100 0.033 0.000 1.164 247 Y CB -0.269 38.217 38.460 0.043 0.000 0.982 247 Y HN 0.229 nan 8.280 nan 0.000 0.515 248 E N 0.275 120.506 120.200 0.051 0.000 2.106 248 E HA -0.167 4.183 4.350 0.000 0.000 0.192 248 E C 1.954 178.482 176.600 -0.120 0.000 0.984 248 E CA 0.760 57.125 56.400 -0.059 0.000 0.806 248 E CB -0.418 29.200 29.700 -0.136 0.000 0.750 248 E HN 0.279 nan 8.360 nan 0.000 0.458 249 L N 1.355 122.493 121.223 -0.142 0.000 2.017 249 L HA -0.182 4.158 4.340 0.000 0.000 0.208 249 L C 2.144 178.776 176.870 -0.396 0.000 1.073 249 L CA 2.027 56.725 54.840 -0.237 0.000 0.745 249 L CB -0.508 41.362 42.059 -0.316 0.000 0.894 249 L HN 0.159 nan 8.230 nan 0.000 0.432 250 E N -1.052 118.879 120.200 -0.449 0.000 2.077 250 E HA -0.313 4.037 4.350 0.000 0.000 0.193 250 E C 2.218 178.615 176.600 -0.337 0.000 0.989 250 E CA 1.465 57.469 56.400 -0.659 0.000 0.800 250 E CB -0.185 29.310 29.700 -0.341 0.000 0.746 250 E HN 0.723 nan 8.360 nan 0.000 0.452 251 Q N -0.078 119.613 119.800 -0.180 0.000 2.084 251 Q HA -0.164 4.176 4.340 0.000 0.000 0.202 251 Q C 2.153 178.056 176.000 -0.162 0.000 0.978 251 Q CA 1.365 57.093 55.803 -0.125 0.000 0.844 251 Q CB 0.064 28.758 28.738 -0.075 0.000 0.898 251 Q HN 0.336 nan 8.270 nan 0.000 0.426 252 I N 0.759 121.213 120.570 -0.192 0.000 2.252 252 I HA -0.252 3.918 4.170 0.000 0.000 0.245 252 I C 2.280 178.229 176.117 -0.281 0.000 1.102 252 I CA 1.120 62.292 61.300 -0.213 0.000 1.385 252 I CB -1.187 36.699 38.000 -0.190 0.000 1.064 252 I HN 0.330 nan 8.210 nan 0.000 0.414 253 L N -0.012 121.033 121.223 -0.297 0.000 2.042 253 L HA -0.236 4.104 4.340 0.000 0.000 0.210 253 L C 2.753 179.489 176.870 -0.223 0.000 1.076 253 L CA 1.290 55.959 54.840 -0.285 0.000 0.749 253 L CB -0.660 41.206 42.059 -0.322 0.000 0.893 253 L HN 0.296 nan 8.230 nan 0.000 0.432 254 Q N -0.415 119.273 119.800 -0.186 0.000 2.046 254 Q HA -0.146 4.194 4.340 0.000 0.000 0.200 254 Q C 2.473 178.407 176.000 -0.110 0.000 0.975 254 Q CA 1.694 57.436 55.803 -0.101 0.000 0.836 254 Q CB -0.298 28.402 28.738 -0.063 0.000 0.896 254 Q HN 0.447 nan 8.270 nan 0.000 0.428 255 S N 1.155 116.771 115.700 -0.140 0.000 2.359 255 S HA -0.072 4.398 4.470 0.000 0.000 0.224 255 S C 1.968 176.473 174.600 -0.160 0.000 1.035 255 S CA 0.931 59.053 58.200 -0.130 0.000 1.018 255 S CB -0.190 62.932 63.200 -0.131 0.000 0.876 255 S HN 0.310 nan 8.310 nan 0.000 0.448 256 L N 1.330 122.385 121.223 -0.281 0.000 2.599 256 L HA 0.126 4.466 4.340 0.000 0.000 0.230 256 L C -0.022 176.714 176.870 -0.223 0.000 1.141 256 L CA -0.014 54.601 54.840 -0.375 0.000 0.877 256 L CB -0.670 40.846 42.059 -0.904 0.000 1.009 256 L HN 0.258 nan 8.230 nan 0.000 0.447 257 N N -0.121 118.503 118.700 -0.126 0.000 2.725 257 N HA -0.255 4.485 4.740 0.000 0.000 0.251 257 N C -0.479 175.128 175.510 0.162 0.000 1.031 257 N CA 0.879 53.936 53.050 0.012 0.000 0.720 257 N CB -1.664 36.840 38.487 0.029 0.000 0.930 257 N HN 0.475 nan 8.380 nan 0.000 0.543 258 Y N 0.494 120.783 120.300 -0.019 0.000 2.632 258 Y HA 0.046 4.596 4.550 0.000 0.000 0.336 258 Y C 1.666 177.563 175.900 -0.005 0.000 1.237 258 Y CA -1.019 57.071 58.100 -0.016 0.000 1.595 258 Y CB 0.503 38.945 38.460 -0.030 0.000 1.508 258 Y HN 0.016 nan 8.280 nan 0.000 0.480 259 E N 1.204 121.496 120.200 0.153 0.000 2.070 259 E HA -0.214 4.136 4.350 0.000 0.000 0.197 259 E C 1.096 177.751 176.600 0.091 0.000 1.004 259 E CA 1.325 57.788 56.400 0.104 0.000 0.805 259 E CB 0.099 29.844 29.700 0.075 0.000 0.744 259 E HN 0.756 nan 8.360 nan 0.000 0.451 260 D N 0.540 120.978 120.400 0.063 0.000 2.097 260 D HA -0.072 4.568 4.640 0.000 0.000 0.197 260 D C 1.890 178.226 176.300 0.060 0.000 0.984 260 D CA 1.603 55.631 54.000 0.047 0.000 0.826 260 D CB -0.377 40.431 40.800 0.012 0.000 0.973 260 D HN 0.179 nan 8.370 nan 0.000 0.460 261 A N 0.548 123.406 122.820 0.063 0.000 1.933 261 A HA -0.124 4.196 4.320 0.000 0.000 0.218 261 A C 2.361 179.993 177.584 0.080 0.000 1.175 261 A CA 0.885 52.964 52.037 0.069 0.000 0.628 261 A CB -0.766 18.289 19.000 0.092 0.000 0.814 261 A HN 0.208 nan 8.150 nan 0.000 0.444 262 L N -0.584 120.690 121.223 0.085 0.000 2.017 262 L HA -0.205 4.135 4.340 0.000 0.000 0.208 262 L C 2.174 179.167 176.870 0.205 0.000 1.073 262 L CA 1.580 56.471 54.840 0.085 0.000 0.745 262 L CB -0.581 41.560 42.059 0.137 0.000 0.894 262 L HN 0.318 nan 8.230 nan 0.000 0.432 263 D N -0.241 120.272 120.400 0.189 0.000 2.123 263 D HA -0.209 4.431 4.640 0.000 0.000 0.196 263 D C 1.976 178.371 176.300 0.158 0.000 0.992 263 D CA 1.123 55.238 54.000 0.192 0.000 0.833 263 D CB -0.168 40.702 40.800 0.117 0.000 0.954 263 D HN 0.119 nan 8.370 nan 0.000 0.455 264 L N -0.146 121.143 121.223 0.110 0.000 2.056 264 L HA -0.032 4.308 4.340 0.000 0.000 0.207 264 L C 2.047 178.951 176.870 0.056 0.000 1.078 264 L CA 1.253 56.134 54.840 0.069 0.000 0.749 264 L CB -0.858 41.229 42.059 0.048 0.000 0.901 264 L HN -0.022 nan 8.230 nan 0.000 0.433 265 F N -0.589 119.289 119.950 -0.121 0.000 2.095 265 F HA -0.322 4.205 4.527 0.000 0.000 0.298 265 F C 2.102 177.742 175.800 -0.267 0.000 1.104 265 F CA 1.955 59.806 58.000 -0.247 0.000 1.232 265 F CB -0.532 38.225 39.000 -0.406 0.000 0.987 265 F HN 0.150 nan 8.300 nan 0.000 0.475 266 Y N -0.053 120.360 120.300 0.188 0.000 2.352 266 Y HA -0.137 4.413 4.550 0.000 0.000 0.292 266 Y C 2.371 178.246 175.900 -0.042 0.000 1.136 266 Y CA 1.037 59.167 58.100 0.049 0.000 1.227 266 Y CB -0.354 38.185 38.460 0.133 0.000 0.991 266 Y HN 0.092 nan 8.280 nan 0.000 0.545 267 I N -0.471 120.153 120.570 0.090 0.000 2.226 267 I HA -0.358 3.812 4.170 0.000 0.000 0.245 267 I C 2.169 178.263 176.117 -0.039 0.000 1.100 267 I CA 1.520 62.840 61.300 0.033 0.000 1.374 267 I CB -0.259 37.757 38.000 0.026 0.000 1.057 267 I HN 0.304 nan 8.210 nan 0.000 0.413 268 M N -0.536 118.997 119.600 -0.111 0.000 2.156 268 M HA -0.145 4.335 4.480 0.000 0.000 0.264 268 M C 2.339 178.507 176.300 -0.221 0.000 1.067 268 M CA 1.392 56.592 55.300 -0.168 0.000 1.131 268 M CB -0.286 32.189 32.600 -0.207 0.000 1.368 268 M HN 0.084 nan 8.290 nan 0.000 0.416 269 V N 0.789 120.505 119.914 -0.331 0.000 2.323 269 V HA -0.204 3.916 4.120 0.000 0.000 0.244 269 V C 1.893 177.928 176.094 -0.099 0.000 1.041 269 V CA 1.589 63.715 62.300 -0.290 0.000 1.025 269 V CB -0.811 30.739 31.823 -0.455 0.000 0.656 269 V HN 0.447 nan 8.190 nan 0.000 0.451 270 N N 1.053 119.745 118.700 -0.013 0.000 2.309 270 N HA -0.074 4.666 4.740 0.000 0.000 0.182 270 N C 1.689 177.194 175.510 -0.008 0.000 1.018 270 N CA 1.372 54.435 53.050 0.022 0.000 0.876 270 N CB -0.391 38.133 38.487 0.061 0.000 0.972 270 N HN 0.526 nan 8.380 nan 0.000 0.434 271 G N 0.424 109.206 108.800 -0.029 0.000 3.181 271 G HA2 -0.065 3.895 3.960 0.000 0.000 0.219 271 G HA3 -0.065 3.895 3.960 0.000 0.000 0.219 271 G C 0.128 175.000 174.900 -0.047 0.000 1.182 271 G CA -0.215 44.866 45.100 -0.031 0.000 0.791 271 G HN -0.033 nan 8.290 nan 0.000 0.537 272 K N -0.373 119.990 120.400 -0.061 0.000 3.071 272 K HA -0.163 4.157 4.320 0.000 0.000 0.265 272 K C 1.010 177.552 176.600 -0.097 0.000 1.060 272 K CA 0.569 56.813 56.287 -0.071 0.000 0.767 272 K CB -1.205 31.273 32.500 -0.038 0.000 1.241 272 K HN 0.390 nan 8.250 nan 0.000 0.486 273 R N -0.745 119.680 120.500 -0.125 0.000 2.373 273 R HA 0.240 4.580 4.340 0.000 0.000 0.221 273 R C 0.498 176.681 176.300 -0.195 0.000 0.893 273 R CA -0.174 55.846 56.100 -0.132 0.000 1.049 273 R CB 0.304 30.546 30.300 -0.097 0.000 1.119 273 R HN 0.181 nan 8.270 nan 0.000 0.535 274 L N 0.666 121.744 121.223 -0.242 0.000 2.464 274 L HA 0.458 4.798 4.340 0.000 0.000 0.266 274 L C -1.088 175.595 176.870 -0.310 0.000 0.965 274 L CA -0.262 54.404 54.840 -0.289 0.000 0.833 274 L CB 1.927 43.815 42.059 -0.285 0.000 1.296 274 L HN -0.118 nan 8.230 nan 0.000 0.405 275 K N 1.931 122.120 120.400 -0.352 0.000 2.213 275 K HA 0.506 4.826 4.320 0.000 0.000 0.254 275 K C -1.610 174.949 176.600 -0.068 0.000 1.062 275 K CA -1.082 55.073 56.287 -0.220 0.000 0.884 275 K CB 1.403 33.738 32.500 -0.275 0.000 1.437 275 K HN 0.598 nan 8.250 nan 0.000 0.464 276 D N 0.112 120.527 120.400 0.026 0.000 2.277 276 D HA 0.123 4.763 4.640 0.000 0.000 0.250 276 D C 0.748 177.094 176.300 0.078 0.000 1.032 276 D CA -0.447 53.537 54.000 -0.026 0.000 0.947 276 D CB 1.070 41.715 40.800 -0.258 0.000 1.159 276 D HN 0.409 nan 8.370 nan 0.000 0.460 277 I N 2.086 122.616 120.570 -0.067 0.000 2.315 277 I HA -0.228 3.942 4.170 0.000 0.000 0.251 277 I C 1.861 177.849 176.117 -0.214 0.000 1.125 277 I CA 2.027 63.186 61.300 -0.235 0.000 1.392 277 I CB -0.496 37.102 38.000 -0.670 0.000 1.065 277 I HN 0.508 nan 8.210 nan 0.000 0.424 278 S N -0.935 114.677 115.700 -0.147 0.000 2.474 278 S HA -0.124 4.346 4.470 0.000 0.000 0.235 278 S C 1.614 176.259 174.600 0.076 0.000 0.997 278 S CA 1.054 59.271 58.200 0.028 0.000 0.949 278 S CB -0.630 62.635 63.200 0.108 0.000 0.766 278 S HN 0.526 nan 8.310 nan 0.000 0.517 279 D N 0.908 121.385 120.400 0.128 0.000 2.323 279 D HA 0.083 4.723 4.640 0.000 0.000 0.209 279 D C 1.722 178.081 176.300 0.099 0.000 0.973 279 D CA 0.264 54.377 54.000 0.187 0.000 0.874 279 D CB -0.128 40.845 40.800 0.287 0.000 0.930 279 D HN 0.348 nan 8.370 nan 0.000 0.521 280 L N 1.629 122.790 121.223 -0.102 0.000 1.994 280 L HA -0.059 4.281 4.340 0.000 0.000 0.208 280 L C -0.951 175.702 176.870 -0.361 0.000 1.071 280 L CA 2.059 56.599 54.840 -0.499 0.000 0.745 280 L CB -1.390 40.228 42.059 -0.735 0.000 0.892 280 L HN -0.087 nan 8.230 nan 0.000 0.431 281 P HA -0.185 nan 4.420 nan 0.000 0.215 281 P C 2.199 179.463 177.300 -0.061 0.000 1.157 281 P CA 1.586 64.521 63.100 -0.275 0.000 0.868 281 P CB -0.036 31.362 31.700 -0.503 0.000 0.788 282 L N -0.849 120.377 121.223 0.005 0.000 2.093 282 L HA -0.156 4.184 4.340 0.000 0.000 0.208 282 L C 1.845 178.748 176.870 0.054 0.000 1.085 282 L CA 1.418 56.322 54.840 0.108 0.000 0.755 282 L CB -0.776 41.390 42.059 0.178 0.000 0.904 282 L HN -0.067 nan 8.230 nan 0.000 0.435 283 D N -0.155 120.247 120.400 0.003 0.000 2.219 283 D HA -0.108 4.532 4.640 0.000 0.000 0.205 283 D C 2.156 178.375 176.300 -0.136 0.000 0.970 283 D CA 0.953 54.961 54.000 0.013 0.000 0.851 283 D CB 0.030 40.886 40.800 0.094 0.000 0.943 283 D HN 0.280 nan 8.370 nan 0.000 0.488 284 L N -0.021 120.994 121.223 -0.346 0.000 2.552 284 L HA 0.069 4.409 4.340 0.000 0.000 0.227 284 L C 1.788 178.603 176.870 -0.093 0.000 1.146 284 L CA 0.210 54.652 54.840 -0.663 0.000 0.858 284 L CB -0.034 41.473 42.059 -0.921 0.000 0.969 284 L HN -0.054 nan 8.230 nan 0.000 0.451 285 A N -0.314 122.575 122.820 0.114 0.000 2.308 285 A HA 0.241 4.561 4.320 0.000 0.000 0.217 285 A C 1.045 178.735 177.584 0.177 0.000 1.216 285 A CA -0.140 52.021 52.037 0.207 0.000 0.864 285 A CB -0.289 18.789 19.000 0.130 0.000 0.902 285 A HN 0.128 nan 8.150 nan 0.000 0.499 286 V N 0.000 120.035 119.914 0.202 0.000 2.409 286 V HA 0.000 4.120 4.120 0.000 0.000 0.244 286 V CA 0.000 62.404 62.300 0.173 0.000 1.235 286 V CB 0.000 31.927 31.823 0.173 0.000 1.184 286 V HN 0.000 nan 8.190 nan 0.000 0.556