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 3dy4_1_M DATA FIRST_RESID -8 DATA SEQUENCE TQQPIVTGXT SVISMKYDNG VIIAADTLGS YGSLLRFNGV ERLIPVGDNT DATA SEQUENCE VVGISGDISD MQHIERLLKD LVTENAYLAA AXLEPSYIFE YLATVMYQRR DATA SEQUENCE MNPLWNAIIV AGVQGDQFLR YVNLLGVTYS SPTLATGFGA HMANPLLRKV DATA SEQUENCE XXPKTTVQVA EEAIVNAMRV LYYRDARSSR NFSLAIIDKN XGLTFKKNLQ DATA SEQUENCE VENMKWDFAK DIKGYGTQKI 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 -8 T HA 0.000 nan 4.350 nan 0.000 0.228 -8 T C 0.000 174.762 174.700 0.103 0.000 1.109 -8 T CA 0.000 62.173 62.100 0.121 0.000 1.349 -8 T CB 0.000 68.924 68.868 0.093 0.000 0.612 -7 Q N 1.412 121.300 119.800 0.148 0.000 2.975 -7 Q HA 0.777 5.117 4.340 -0.000 0.000 0.352 -7 Q C -1.865 173.957 176.000 -0.296 0.000 0.817 -7 Q CA -1.294 54.499 55.803 -0.017 0.000 0.830 -7 Q CB 1.768 30.522 28.738 0.026 0.000 1.346 -7 Q HN 0.648 nan 8.270 nan 0.000 0.505 -6 Q N -0.583 118.929 119.800 -0.479 0.000 2.295 -6 Q HA 0.553 4.893 4.340 -0.000 0.000 0.268 -6 Q C -2.874 172.721 176.000 -0.674 0.000 1.010 -6 Q CA -2.011 53.307 55.803 -0.809 0.000 0.856 -6 Q CB 2.287 30.759 28.738 -0.444 0.000 1.349 -6 Q HN 0.442 nan 8.270 nan 0.000 0.412 -5 P HA 0.041 nan 4.420 nan 0.000 0.268 -5 P C -0.332 176.820 177.300 -0.247 0.000 1.208 -5 P CA -0.178 62.644 63.100 -0.464 0.000 0.777 -5 P CB 1.155 32.588 31.700 -0.446 0.000 0.875 -4 I N 0.827 121.337 120.570 -0.099 0.000 3.809 -4 I HA 0.076 4.246 4.170 -0.000 0.000 0.245 -4 I C 0.674 176.833 176.117 0.069 0.000 1.119 -4 I CA 0.389 61.663 61.300 -0.044 0.000 1.597 -4 I CB -0.553 37.475 38.000 0.046 0.000 1.605 -4 I HN 0.015 nan 8.210 nan 0.000 0.441 -3 V N 3.528 123.555 119.914 0.187 0.000 2.406 -3 V HA 0.398 4.518 4.120 -0.000 0.000 0.272 -3 V C 0.160 176.365 176.094 0.186 0.000 1.043 -3 V CA -0.110 62.353 62.300 0.272 0.000 0.915 -3 V CB 0.714 32.741 31.823 0.340 0.000 0.988 -3 V HN 0.627 nan 8.190 nan 0.000 0.466 -2 T N 2.010 116.670 114.554 0.176 0.000 2.907 -2 T HA 0.831 5.181 4.350 -0.000 0.000 0.292 -2 T C 0.013 174.812 174.700 0.166 0.000 1.043 -2 T CA -0.311 61.883 62.100 0.158 0.000 1.003 -2 T CB 2.041 70.989 68.868 0.134 0.000 1.084 -2 T HN 0.801 nan 8.240 nan 0.000 0.483 2 S N 0.187 116.002 115.700 0.190 0.000 2.542 2 S HA 0.343 4.813 4.470 -0.000 0.000 0.287 2 S C -0.397 174.285 174.600 0.135 0.000 1.315 2 S CA -0.105 58.200 58.200 0.176 0.000 1.037 2 S CB 0.173 63.478 63.200 0.175 0.000 0.822 2 S HN 0.638 nan 8.310 nan 0.000 0.513 3 V N 4.041 124.037 119.914 0.136 0.000 2.524 3 V HA 0.440 4.560 4.120 -0.000 0.000 0.297 3 V C -0.069 176.090 176.094 0.110 0.000 1.035 3 V CA -0.620 61.751 62.300 0.118 0.000 0.867 3 V CB 1.065 32.968 31.823 0.132 0.000 1.004 3 V HN 0.788 nan 8.190 nan 0.000 0.426 4 I N 2.913 123.528 120.570 0.075 0.000 2.750 4 I HA 1.049 5.219 4.170 -0.000 0.000 0.308 4 I C -0.124 176.029 176.117 0.060 0.000 1.016 4 I CA -0.364 60.973 61.300 0.062 0.000 1.098 4 I CB 2.461 40.479 38.000 0.029 0.000 1.279 4 I HN 0.672 nan 8.210 nan 0.000 0.454 5 S N 5.110 120.845 115.700 0.059 0.000 2.595 5 S HA 0.775 5.245 4.470 -0.000 0.000 0.270 5 S C -0.788 173.842 174.600 0.050 0.000 1.145 5 S CA -0.848 57.388 58.200 0.061 0.000 0.825 5 S CB 1.774 65.019 63.200 0.075 0.000 1.107 5 S HN 1.174 nan 8.310 nan 0.000 0.461 6 M N -0.257 119.379 119.600 0.059 0.000 2.949 6 M HA 0.684 5.164 4.480 -0.000 0.000 0.270 6 M C -2.449 173.894 176.300 0.072 0.000 1.221 6 M CA -0.920 54.411 55.300 0.052 0.000 0.818 6 M CB 1.969 34.601 32.600 0.055 0.000 1.635 6 M HN 0.820 nan 8.290 nan 0.000 0.492 7 K N 0.556 120.986 120.400 0.049 0.000 2.378 7 K HA 0.702 5.022 4.320 -0.000 0.000 0.252 7 K C -1.745 174.894 176.600 0.065 0.000 0.931 7 K CA -0.727 55.567 56.287 0.012 0.000 0.794 7 K CB 1.818 34.273 32.500 -0.074 0.000 1.181 7 K HN 0.727 nan 8.250 nan 0.000 0.425 8 Y N -1.590 118.709 120.300 -0.002 0.000 2.732 8 Y HA 0.351 4.901 4.550 0.000 0.000 0.327 8 Y C -0.515 175.384 175.900 -0.002 0.000 1.162 8 Y CA -1.611 56.488 58.100 -0.002 0.000 1.238 8 Y CB -0.243 38.218 38.460 0.001 0.000 1.443 8 Y HN 0.697 nan 8.280 nan 0.000 0.584 9 D N 1.295 121.782 120.400 0.146 0.000 2.419 9 D HA -0.095 4.545 4.640 -0.000 0.000 0.281 9 D C 0.853 177.102 176.300 -0.084 0.000 1.398 9 D CA 0.499 54.520 54.000 0.034 0.000 1.047 9 D CB -0.545 40.316 40.800 0.103 0.000 1.115 9 D HN 0.773 nan 8.370 nan 0.000 0.540 10 N N 1.623 120.306 118.700 -0.028 0.000 1.772 10 N HA -0.302 4.438 4.740 -0.000 0.000 0.218 10 N C 0.532 176.032 175.510 -0.017 0.000 1.389 10 N CA 2.056 55.096 53.050 -0.016 0.000 0.875 10 N CB -0.917 37.564 38.487 -0.010 0.000 1.370 10 N HN 0.589 nan 8.380 nan 0.000 0.677 11 G N -1.328 106.786 108.800 -1.142 0.000 3.247 11 G HA2 0.686 4.646 3.960 -0.000 0.000 0.226 11 G HA3 0.686 4.646 3.960 -0.000 0.000 0.226 11 G C -0.789 173.601 174.900 -0.850 0.000 1.220 11 G CA -0.036 44.570 45.100 -0.824 0.000 0.875 11 G HN 0.832 nan 8.290 nan 0.000 0.606 12 V N -2.449 117.309 119.914 -0.261 0.000 3.114 12 V HA 0.711 4.831 4.120 -0.000 0.000 0.308 12 V C -0.078 176.160 176.094 0.240 0.000 1.168 12 V CA -0.785 61.526 62.300 0.018 0.000 1.015 12 V CB 1.734 33.562 31.823 0.009 0.000 1.050 12 V HN 0.720 nan 8.190 nan 0.000 0.433 13 I N 0.927 121.627 120.570 0.217 0.000 4.398 13 I HA 0.414 4.584 4.170 -0.000 0.000 0.310 13 I C -0.411 175.764 176.117 0.097 0.000 1.232 13 I CA 0.399 61.794 61.300 0.157 0.000 1.312 13 I CB 1.189 39.268 38.000 0.131 0.000 1.347 13 I HN 0.440 nan 8.210 nan 0.000 0.454 14 I N 1.092 121.665 120.570 0.005 0.000 2.802 14 I HA 0.749 4.919 4.170 -0.000 0.000 0.298 14 I C -0.471 175.660 176.117 0.023 0.000 1.176 14 I CA -0.888 60.418 61.300 0.010 0.000 1.025 14 I CB 1.491 39.480 38.000 -0.019 0.000 1.243 14 I HN 0.129 nan 8.210 nan 0.000 0.424 15 A N 3.062 125.911 122.820 0.048 0.000 2.593 15 A HA 0.650 4.970 4.320 -0.000 0.000 0.445 15 A C -1.694 175.933 177.584 0.072 0.000 0.678 15 A CA -0.204 51.873 52.037 0.067 0.000 0.490 15 A CB -0.538 18.513 19.000 0.085 0.000 2.267 15 A HN 2.216 nan 8.150 nan 0.000 0.428 16 A N 0.996 123.886 122.820 0.116 0.000 2.555 16 A HA 0.669 4.989 4.320 -0.000 0.000 0.297 16 A C -0.689 176.998 177.584 0.173 0.000 1.060 16 A CA 0.193 52.298 52.037 0.114 0.000 0.710 16 A CB 0.947 20.018 19.000 0.118 0.000 1.282 16 A HN 2.137 nan 8.150 nan 0.000 0.399 17 D N 2.657 123.147 120.400 0.150 0.000 2.736 17 D HA 0.292 4.932 4.640 -0.000 0.000 0.228 17 D C 1.145 177.546 176.300 0.167 0.000 1.077 17 D CA 1.080 55.198 54.000 0.197 0.000 1.096 17 D CB -1.080 39.803 40.800 0.139 0.000 1.138 17 D HN 1.585 nan 8.370 nan 0.000 0.461 18 T N -1.595 112.992 114.554 0.055 0.000 13.950 18 T HA -0.396 3.954 4.350 -0.000 0.000 0.419 18 T C 0.478 175.209 174.700 0.051 0.000 1.441 18 T CA 0.580 62.710 62.100 0.051 0.000 2.339 18 T CB -1.696 67.207 68.868 0.059 0.000 2.770 18 T HN 0.606 nan 8.240 nan 0.000 0.374 19 L N 3.803 125.110 121.223 0.141 0.000 2.870 19 L HA 0.349 4.689 4.340 -0.000 0.000 0.330 19 L C 0.945 177.919 176.870 0.173 0.000 1.240 19 L CA 1.577 56.506 54.840 0.149 0.000 0.847 19 L CB -0.421 41.718 42.059 0.133 0.000 1.111 19 L HN 1.315 nan 8.230 nan 0.000 0.542 20 G N 4.258 113.187 108.800 0.216 0.000 3.114 20 G HA2 0.511 4.471 3.960 -0.000 0.000 0.320 20 G HA3 0.511 4.471 3.960 -0.000 0.000 0.320 20 G C -0.445 174.600 174.900 0.243 0.000 1.453 20 G CA -0.194 45.072 45.100 0.276 0.000 1.084 20 G HN 0.780 nan 8.290 nan 0.000 0.516 21 S N 0.549 116.356 115.700 0.178 0.000 2.603 21 S HA 0.302 4.772 4.470 -0.000 0.000 0.268 21 S C -0.674 174.042 174.600 0.194 0.000 1.317 21 S CA -0.151 58.130 58.200 0.136 0.000 1.012 21 S CB 1.187 64.454 63.200 0.111 0.000 0.926 21 S HN 0.585 nan 8.310 nan 0.000 0.539 22 Y N 1.019 121.306 120.300 -0.021 0.000 2.584 22 Y HA 0.472 5.022 4.550 -0.000 0.000 0.358 22 Y C 0.693 176.581 175.900 -0.021 0.000 1.028 22 Y CA 0.517 58.604 58.100 -0.022 0.000 1.148 22 Y CB -0.464 37.946 38.460 -0.083 0.000 1.126 22 Y HN 1.039 nan 8.280 nan 0.000 0.658 23 G N 1.444 110.196 108.800 -0.080 0.000 2.527 23 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.262 23 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.262 23 G C 0.946 175.840 174.900 -0.010 0.000 1.153 23 G CA 0.290 45.331 45.100 -0.098 0.000 0.954 23 G HN 1.005 nan 8.290 nan 0.000 0.552 24 S N -0.201 115.495 115.700 -0.006 0.000 2.575 24 S HA 0.480 4.950 4.470 -0.000 0.000 0.215 24 S C 0.938 175.554 174.600 0.027 0.000 0.966 24 S CA 1.109 59.318 58.200 0.015 0.000 0.911 24 S CB 0.378 63.583 63.200 0.008 0.000 0.780 24 S HN 1.516 nan 8.310 nan 0.000 0.514 25 L N 2.796 124.047 121.223 0.047 0.000 2.315 25 L HA 0.415 4.755 4.340 -0.000 0.000 0.283 25 L C -0.161 176.722 176.870 0.021 0.000 1.089 25 L CA -0.364 54.502 54.840 0.042 0.000 0.833 25 L CB 0.223 42.335 42.059 0.088 0.000 1.170 25 L HN 0.254 nan 8.230 nan 0.000 0.442 26 L N 6.496 127.719 121.223 0.000 0.000 2.416 26 L HA 0.215 4.555 4.340 -0.000 0.000 0.243 26 L C 1.697 178.521 176.870 -0.076 0.000 1.373 26 L CA -0.030 54.810 54.840 -0.000 0.000 1.227 26 L CB -0.747 41.328 42.059 0.027 0.000 1.428 26 L HN 0.793 nan 8.230 nan 0.000 0.425 27 R N 1.441 121.827 120.500 -0.189 0.000 2.080 27 R HA -0.081 4.259 4.340 -0.000 0.000 0.236 27 R C -0.093 175.836 176.300 -0.619 0.000 1.137 27 R CA 1.489 57.272 56.100 -0.530 0.000 0.943 27 R CB 0.188 29.944 30.300 -0.907 0.000 0.846 27 R HN 0.219 nan 8.270 nan 0.000 0.431 28 F N -0.797 119.175 119.950 0.037 0.000 2.482 28 F HA 0.319 4.846 4.527 0.000 0.000 0.331 28 F C 0.266 176.093 175.800 0.045 0.000 1.115 28 F CA -0.936 57.083 58.000 0.031 0.000 0.955 28 F CB 1.892 40.909 39.000 0.029 0.000 1.136 28 F HN -0.098 nan 8.300 nan 0.000 0.452 29 N N 0.479 119.310 118.700 0.219 0.000 2.184 29 N HA 0.177 4.917 4.740 -0.000 0.000 0.206 29 N C 1.038 176.618 175.510 0.118 0.000 1.151 29 N CA -0.006 53.129 53.050 0.141 0.000 0.878 29 N CB 0.823 39.367 38.487 0.096 0.000 1.014 29 N HN 0.802 nan 8.380 nan 0.000 0.512 30 G N 0.311 109.183 108.800 0.120 0.000 4.098 30 G HA2 0.242 4.202 3.960 -0.000 0.000 0.300 30 G HA3 0.242 4.202 3.960 -0.000 0.000 0.300 30 G C -0.440 174.505 174.900 0.075 0.000 1.187 30 G CA -0.133 45.015 45.100 0.080 0.000 0.964 30 G HN -0.017 nan 8.290 nan 0.000 0.559 31 V N 1.082 121.056 119.914 0.100 0.000 2.368 31 V HA 0.239 4.359 4.120 -0.000 0.000 0.266 31 V C -0.047 176.110 176.094 0.105 0.000 1.045 31 V CA -0.751 61.605 62.300 0.093 0.000 0.899 31 V CB 1.151 33.047 31.823 0.121 0.000 1.006 31 V HN 0.362 nan 8.190 nan 0.000 0.470 32 E N 4.905 125.163 120.200 0.097 0.000 2.152 32 E HA 0.273 4.623 4.350 -0.000 0.000 0.285 32 E C 0.627 177.308 176.600 0.135 0.000 1.043 32 E CA -0.052 56.429 56.400 0.135 0.000 0.839 32 E CB 0.615 30.395 29.700 0.134 0.000 1.069 32 E HN 0.495 nan 8.360 nan 0.000 0.399 33 R N 4.026 124.617 120.500 0.152 0.000 2.427 33 R HA 0.283 4.623 4.340 -0.000 0.000 0.262 33 R C -0.167 176.226 176.300 0.155 0.000 0.943 33 R CA -0.130 56.054 56.100 0.139 0.000 1.081 33 R CB 0.267 30.646 30.300 0.132 0.000 1.166 33 R HN 0.381 nan 8.270 nan 0.000 0.534 34 L N 2.327 123.677 121.223 0.212 0.000 2.294 34 L HA 0.433 4.773 4.340 -0.000 0.000 0.283 34 L C -0.631 176.412 176.870 0.288 0.000 1.015 34 L CA -0.786 54.209 54.840 0.258 0.000 0.831 34 L CB 1.587 43.810 42.059 0.273 0.000 1.217 34 L HN -0.062 nan 8.230 nan 0.000 0.420 35 I N 4.920 125.605 120.570 0.190 0.000 2.328 35 I HA 0.360 4.530 4.170 -0.000 0.000 0.287 35 I C -2.330 173.860 176.117 0.121 0.000 1.012 35 I CA -2.678 58.694 61.300 0.121 0.000 1.195 35 I CB 1.052 39.098 38.000 0.076 0.000 1.350 35 I HN 0.214 nan 8.210 nan 0.000 0.464 36 P HA 0.259 nan 4.420 nan 0.000 0.287 36 P C -0.519 176.797 177.300 0.026 0.000 1.281 36 P CA -0.278 62.870 63.100 0.079 0.000 0.781 36 P CB 1.189 32.906 31.700 0.029 0.000 0.903 37 V N 4.044 123.976 119.914 0.030 0.000 2.326 37 V HA 0.616 4.736 4.120 -0.000 0.000 0.281 37 V C 0.957 177.047 176.094 -0.006 0.000 1.015 37 V CA 0.468 62.770 62.300 0.003 0.000 0.823 37 V CB 0.229 32.056 31.823 0.007 0.000 1.009 37 V HN 0.991 nan 8.190 nan 0.000 0.436 38 G N 5.435 114.224 108.800 -0.018 0.000 2.514 38 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.265 38 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.265 38 G C -0.137 174.759 174.900 -0.005 0.000 1.150 38 G CA 0.452 45.541 45.100 -0.019 0.000 0.959 38 G HN 1.180 nan 8.290 nan 0.000 0.556 39 D N -0.508 119.892 120.400 0.000 0.000 3.118 39 D HA 0.247 4.887 4.640 -0.000 0.000 0.352 39 D C 0.317 176.628 176.300 0.019 0.000 1.498 39 D CA 0.450 54.461 54.000 0.018 0.000 0.759 39 D CB -1.456 39.352 40.800 0.013 0.000 1.251 39 D HN 1.002 nan 8.370 nan 0.000 0.504 40 N N -1.485 117.220 118.700 0.009 0.000 1.938 40 N HA 0.073 4.813 4.740 -0.000 0.000 0.225 40 N C -0.830 174.680 175.510 0.000 0.000 1.400 40 N CA -0.433 52.616 53.050 -0.001 0.000 0.772 40 N CB 1.067 39.534 38.487 -0.034 0.000 1.124 40 N HN -0.078 nan 8.380 nan 0.000 0.513 41 T N 0.939 115.504 114.554 0.018 0.000 2.993 41 T HA 0.426 4.776 4.350 -0.000 0.000 0.312 41 T C -1.418 173.328 174.700 0.077 0.000 1.115 41 T CA -0.426 61.693 62.100 0.032 0.000 1.027 41 T CB 2.895 71.755 68.868 -0.014 0.000 1.116 41 T HN -0.061 nan 8.240 nan 0.000 0.464 42 V N 3.139 123.120 119.914 0.111 0.000 2.569 42 V HA 0.477 4.597 4.120 -0.000 0.000 0.301 42 V C -0.559 175.622 176.094 0.144 0.000 1.044 42 V CA -0.758 61.629 62.300 0.145 0.000 0.874 42 V CB 2.058 33.984 31.823 0.172 0.000 1.002 42 V HN 0.756 nan 8.190 nan 0.000 0.424 43 V N 4.000 123.996 119.914 0.136 0.000 2.350 43 V HA 0.660 4.780 4.120 -0.000 0.000 0.276 43 V C 0.801 176.971 176.094 0.127 0.000 1.028 43 V CA -0.269 62.109 62.300 0.130 0.000 0.860 43 V CB 1.572 33.458 31.823 0.104 0.000 0.990 43 V HN 0.936 nan 8.190 nan 0.000 0.453 44 G N 5.438 114.312 108.800 0.125 0.000 2.335 44 G HA2 0.703 4.663 3.960 -0.000 0.000 0.314 44 G HA3 0.703 4.663 3.960 -0.000 0.000 0.314 44 G C -0.778 174.181 174.900 0.099 0.000 1.129 44 G CA -0.382 44.789 45.100 0.118 0.000 0.912 44 G HN 0.615 nan 8.290 nan 0.000 0.443 45 I N 1.898 122.526 120.570 0.097 0.000 2.474 45 I HA 0.474 4.644 4.170 -0.000 0.000 0.294 45 I C 0.336 176.514 176.117 0.101 0.000 1.005 45 I CA -0.606 60.743 61.300 0.081 0.000 1.113 45 I CB 2.364 40.407 38.000 0.072 0.000 1.289 45 I HN 0.564 nan 8.210 nan 0.000 0.436 46 S N 3.467 119.227 115.700 0.100 0.000 2.599 46 S HA 1.011 5.481 4.470 -0.000 0.000 0.294 46 S C -0.171 174.513 174.600 0.140 0.000 1.094 46 S CA -0.121 58.157 58.200 0.130 0.000 0.931 46 S CB 2.213 65.502 63.200 0.148 0.000 1.093 46 S HN 1.318 nan 8.310 nan 0.000 0.488 47 G N 1.094 109.999 108.800 0.175 0.000 2.384 47 G HA2 0.010 3.970 3.960 -0.000 0.000 0.204 47 G HA3 0.010 3.970 3.960 -0.000 0.000 0.204 47 G C -1.012 174.013 174.900 0.208 0.000 1.237 47 G CA -0.247 44.989 45.100 0.226 0.000 1.060 47 G HN 1.096 nan 8.290 nan 0.000 0.514 48 D N 0.524 121.069 120.400 0.242 0.000 2.472 48 D HA 0.292 4.932 4.640 -0.000 0.000 0.248 48 D C 1.956 178.344 176.300 0.147 0.000 1.174 48 D CA -0.200 53.902 54.000 0.171 0.000 0.883 48 D CB 0.276 41.180 40.800 0.173 0.000 1.149 48 D HN 0.352 nan 8.370 nan 0.000 0.488 49 I N 2.841 123.490 120.570 0.133 0.000 2.252 49 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 49 I C 2.397 178.570 176.117 0.095 0.000 1.102 49 I CA 1.037 62.407 61.300 0.116 0.000 1.385 49 I CB -1.453 36.620 38.000 0.122 0.000 1.064 49 I HN 0.578 nan 8.210 nan 0.000 0.414 50 S N 0.686 116.440 115.700 0.089 0.000 2.370 50 S HA -0.212 4.258 4.470 -0.000 0.000 0.226 50 S C 1.656 176.315 174.600 0.098 0.000 1.033 50 S CA 1.501 59.745 58.200 0.074 0.000 1.011 50 S CB -0.415 62.820 63.200 0.058 0.000 0.852 50 S HN 0.344 nan 8.310 nan 0.000 0.457 51 D N 1.088 121.555 120.400 0.111 0.000 2.144 51 D HA -0.019 4.621 4.640 -0.000 0.000 0.200 51 D C 1.891 178.287 176.300 0.160 0.000 0.978 51 D CA 1.200 55.284 54.000 0.140 0.000 0.833 51 D CB -0.418 40.469 40.800 0.144 0.000 0.961 51 D HN 0.494 nan 8.370 nan 0.000 0.470 52 M N 0.389 120.063 119.600 0.124 0.000 2.065 52 M HA -0.244 4.236 4.480 -0.000 0.000 0.259 52 M C 1.939 178.292 176.300 0.087 0.000 1.069 52 M CA 1.570 56.930 55.300 0.100 0.000 1.110 52 M CB -0.043 32.614 32.600 0.095 0.000 1.328 52 M HN -0.082 nan 8.290 nan 0.000 0.405 53 Q N -1.147 118.704 119.800 0.086 0.000 2.152 53 Q HA -0.291 4.049 4.340 -0.000 0.000 0.206 53 Q C 1.947 177.996 176.000 0.082 0.000 0.985 53 Q CA 2.147 57.990 55.803 0.066 0.000 0.863 53 Q CB -0.522 28.246 28.738 0.051 0.000 0.904 53 Q HN 0.709 nan 8.270 nan 0.000 0.422 54 H N 0.546 119.631 119.070 0.026 0.000 2.357 54 H HA -0.051 4.505 4.556 -0.000 0.000 0.301 54 H C 1.709 177.055 175.328 0.030 0.000 1.082 54 H CA 1.590 57.654 56.048 0.026 0.000 1.342 54 H CB -0.082 29.696 29.762 0.027 0.000 1.389 54 H HN 0.159 nan 8.280 nan 0.000 0.511 55 I N 0.153 120.686 120.570 -0.061 0.000 2.493 55 I HA -0.164 4.006 4.170 -0.000 0.000 0.254 55 I C 2.466 178.543 176.117 -0.068 0.000 1.160 55 I CA 1.289 62.528 61.300 -0.101 0.000 1.445 55 I CB -0.262 37.735 38.000 -0.004 0.000 1.086 55 I HN 0.450 nan 8.210 nan 0.000 0.433 56 E N 1.205 121.386 120.200 -0.032 0.000 2.047 56 E HA -0.248 4.102 4.350 -0.000 0.000 0.191 56 E C 2.376 178.951 176.600 -0.041 0.000 0.987 56 E CA 0.905 57.295 56.400 -0.017 0.000 0.799 56 E CB 0.050 29.751 29.700 0.003 0.000 0.752 56 E HN 0.288 nan 8.360 nan 0.000 0.449 57 R N 0.344 120.806 120.500 -0.064 0.000 2.096 57 R HA -0.110 4.230 4.340 -0.000 0.000 0.235 57 R C 2.429 178.678 176.300 -0.086 0.000 1.127 57 R CA 0.858 56.919 56.100 -0.066 0.000 0.968 57 R CB -0.126 30.142 30.300 -0.052 0.000 0.861 57 R HN 0.231 nan 8.270 nan 0.000 0.440 58 L N 0.462 121.603 121.223 -0.138 0.000 2.046 58 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 58 L C 2.343 179.210 176.870 -0.005 0.000 1.077 58 L CA 1.178 55.975 54.840 -0.072 0.000 0.747 58 L CB -0.319 41.693 42.059 -0.079 0.000 0.896 58 L HN 0.287 nan 8.230 nan 0.000 0.432 59 L N -0.510 120.711 121.223 -0.003 0.000 2.056 59 L HA -0.213 4.127 4.340 -0.000 0.000 0.207 59 L C 2.617 179.458 176.870 -0.048 0.000 1.078 59 L CA 1.346 56.184 54.840 -0.003 0.000 0.749 59 L CB -0.426 41.641 42.059 0.013 0.000 0.901 59 L HN 0.188 nan 8.230 nan 0.000 0.433 60 K N -0.168 120.202 120.400 -0.050 0.000 2.097 60 K HA -0.168 4.152 4.320 -0.000 0.000 0.206 60 K C 1.654 178.202 176.600 -0.087 0.000 1.049 60 K CA 1.423 57.672 56.287 -0.063 0.000 0.933 60 K CB -0.189 32.280 32.500 -0.051 0.000 0.717 60 K HN 0.264 nan 8.250 nan 0.000 0.442 61 D N 1.236 121.585 120.400 -0.085 0.000 2.144 61 D HA -0.140 4.500 4.640 -0.000 0.000 0.200 61 D C 1.829 178.035 176.300 -0.158 0.000 0.978 61 D CA 0.644 54.582 54.000 -0.103 0.000 0.833 61 D CB -0.170 40.589 40.800 -0.069 0.000 0.961 61 D HN 0.083 nan 8.370 nan 0.000 0.470 62 L N 0.523 121.641 121.223 -0.174 0.000 2.042 62 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 62 L C 2.232 178.982 176.870 -0.200 0.000 1.076 62 L CA 1.004 55.698 54.840 -0.243 0.000 0.749 62 L CB -0.099 41.790 42.059 -0.282 0.000 0.893 62 L HN -0.043 nan 8.230 nan 0.000 0.432 63 V N -0.589 119.232 119.914 -0.155 0.000 2.295 63 V HA -0.301 3.819 4.120 -0.000 0.000 0.246 63 V C 2.532 178.508 176.094 -0.197 0.000 1.049 63 V CA 2.327 64.543 62.300 -0.140 0.000 1.024 63 V CB -0.795 30.966 31.823 -0.102 0.000 0.648 63 V HN 0.500 nan 8.190 nan 0.000 0.447 64 T N -0.622 113.794 114.554 -0.231 0.000 2.684 64 T HA -0.264 4.086 4.350 -0.000 0.000 0.267 64 T C 1.887 176.198 174.700 -0.649 0.000 1.036 64 T CA 1.986 63.872 62.100 -0.355 0.000 1.148 64 T CB -0.221 68.470 68.868 -0.295 0.000 0.863 64 T HN 0.478 nan 8.240 nan 0.000 0.436 65 E N 1.249 121.133 120.200 -0.526 0.000 2.023 65 E HA -0.144 4.206 4.350 -0.000 0.000 0.196 65 E C 2.072 178.472 176.600 -0.333 0.000 1.003 65 E CA 1.270 57.372 56.400 -0.496 0.000 0.809 65 E CB -0.422 29.138 29.700 -0.233 0.000 0.755 65 E HN 0.401 nan 8.360 nan 0.000 0.449 66 N N -0.595 117.970 118.700 -0.224 0.000 2.334 66 N HA -0.189 4.551 4.740 -0.000 0.000 0.187 66 N C 1.287 176.732 175.510 -0.108 0.000 1.016 66 N CA 1.354 54.325 53.050 -0.131 0.000 0.879 66 N CB -0.164 38.263 38.487 -0.099 0.000 0.965 66 N HN 0.243 nan 8.380 nan 0.000 0.438 67 A N -0.703 122.009 122.820 -0.180 0.000 1.930 67 A HA -0.037 4.283 4.320 -0.000 0.000 0.215 67 A C 0.720 178.307 177.584 0.006 0.000 1.176 67 A CA 0.462 52.434 52.037 -0.108 0.000 0.632 67 A CB -0.775 18.137 19.000 -0.148 0.000 0.819 67 A HN 0.394 nan 8.150 nan 0.000 0.445 68 Y N 1.180 121.463 120.300 -0.028 0.000 2.810 68 Y HA -0.007 4.543 4.550 0.000 0.000 0.356 68 Y C 0.941 176.827 175.900 -0.023 0.000 1.199 68 Y CA -0.625 57.460 58.100 -0.025 0.000 1.280 68 Y CB -1.932 36.511 38.460 -0.028 0.000 1.235 68 Y HN 0.264 nan 8.280 nan 0.000 0.474 69 L N -0.705 120.523 121.223 0.009 0.000 4.754 69 L HA -0.324 4.016 4.340 -0.000 0.000 0.570 69 L C 1.106 177.981 176.870 0.008 0.000 0.866 69 L CA 0.531 55.376 54.840 0.008 0.000 0.846 69 L CB -1.540 40.526 42.059 0.011 0.000 1.896 69 L HN 0.420 nan 8.230 nan 0.000 0.890 70 A N -0.233 122.589 122.820 0.003 0.000 2.526 70 A HA 0.395 4.715 4.320 -0.000 0.000 0.287 70 A C 0.959 178.540 177.584 -0.005 0.000 1.232 70 A CA 1.105 53.139 52.037 -0.004 0.000 0.900 70 A CB -0.086 18.905 19.000 -0.014 0.000 1.077 70 A HN 0.694 nan 8.150 nan 0.000 0.535 71 A N 2.429 125.283 122.820 0.057 0.000 2.249 71 A HA 0.652 4.972 4.320 -0.000 0.000 0.127 71 A C 1.256 178.883 177.584 0.072 0.000 1.452 71 A CA 0.869 52.928 52.037 0.036 0.000 2.329 71 A CB -1.104 17.898 19.000 0.003 0.000 2.363 71 A HN 2.350 nan 8.150 nan 0.000 1.122 75 E N 2.749 122.685 120.200 -0.440 0.000 2.248 75 E HA 0.325 4.675 4.350 -0.000 0.000 0.272 75 E C -1.883 174.391 176.600 -0.543 0.000 1.008 75 E CA -1.766 54.221 56.400 -0.688 0.000 0.856 75 E CB 1.914 30.798 29.700 -1.360 0.000 1.120 75 E HN 0.241 nan 8.360 nan 0.000 0.397 76 P HA -0.197 nan 4.420 nan 0.000 0.215 76 P C 1.453 178.241 177.300 -0.853 0.000 1.157 76 P CA 1.961 64.726 63.100 -0.558 0.000 0.868 76 P CB 0.162 31.538 31.700 -0.539 0.000 0.788 77 S N -1.937 113.169 115.700 -0.991 0.000 2.402 77 S HA -0.256 4.214 4.470 -0.000 0.000 0.233 77 S C 1.835 176.379 174.600 -0.093 0.000 1.030 77 S CA 1.403 59.203 58.200 -0.667 0.000 1.003 77 S CB -1.787 61.254 63.200 -0.266 0.000 0.813 77 S HN 0.060 nan 8.310 nan 0.000 0.477 78 Y N 1.842 122.065 120.300 -0.129 0.000 2.153 78 Y HA 0.194 4.744 4.550 0.000 0.000 0.289 78 Y C 2.455 178.366 175.900 0.019 0.000 1.127 78 Y CA -0.395 57.688 58.100 -0.029 0.000 1.131 78 Y CB -1.243 37.188 38.460 -0.050 0.000 0.995 78 Y HN 0.233 nan 8.280 nan 0.000 0.505 79 I N -0.874 119.774 120.570 0.130 0.000 2.194 79 I HA -0.362 3.808 4.170 -0.000 0.000 0.246 79 I C 2.366 178.582 176.117 0.165 0.000 1.093 79 I CA 1.896 63.271 61.300 0.125 0.000 1.355 79 I CB -0.564 37.462 38.000 0.043 0.000 1.046 79 I HN 0.120 nan 8.210 nan 0.000 0.413 80 F N 2.004 121.950 119.950 -0.007 0.000 2.084 80 F HA -0.246 4.281 4.527 -0.000 0.000 0.296 80 F C 2.509 178.369 175.800 0.100 0.000 1.111 80 F CA 1.993 60.040 58.000 0.077 0.000 1.224 80 F CB -0.247 38.876 39.000 0.205 0.000 0.991 80 F HN -0.070 nan 8.300 nan 0.000 0.471 81 E N -0.462 119.918 120.200 0.300 0.000 2.130 81 E HA -0.307 4.043 4.350 -0.000 0.000 0.196 81 E C 2.020 178.643 176.600 0.040 0.000 0.998 81 E CA 1.855 58.365 56.400 0.183 0.000 0.806 81 E CB -0.801 29.048 29.700 0.247 0.000 0.738 81 E HN 0.642 nan 8.360 nan 0.000 0.459 82 Y N 0.405 120.685 120.300 -0.032 0.000 2.109 82 Y HA -0.140 4.410 4.550 -0.000 0.000 0.285 82 Y C 1.887 177.722 175.900 -0.109 0.000 1.131 82 Y CA 1.816 59.885 58.100 -0.052 0.000 1.121 82 Y CB -0.556 37.887 38.460 -0.029 0.000 0.987 82 Y HN 0.036 nan 8.280 nan 0.000 0.495 83 L N 0.027 121.057 121.223 -0.322 0.000 2.012 83 L HA -0.275 4.065 4.340 -0.000 0.000 0.210 83 L C 2.814 179.414 176.870 -0.449 0.000 1.073 83 L CA 1.368 55.946 54.840 -0.436 0.000 0.748 83 L CB -1.160 40.726 42.059 -0.288 0.000 0.891 83 L HN 0.386 nan 8.230 nan 0.000 0.431 84 A N -0.410 122.081 122.820 -0.548 0.000 1.883 84 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 84 A C 2.363 179.806 177.584 -0.236 0.000 1.186 84 A CA 2.529 54.279 52.037 -0.479 0.000 0.624 84 A CB -1.018 17.638 19.000 -0.573 0.000 0.822 84 A HN 0.408 nan 8.150 nan 0.000 0.444 85 T N -0.307 114.126 114.554 -0.200 0.000 2.652 85 T HA -0.146 4.204 4.350 -0.000 0.000 0.267 85 T C 1.906 176.532 174.700 -0.123 0.000 1.039 85 T CA 1.732 63.771 62.100 -0.101 0.000 1.153 85 T CB -0.567 68.259 68.868 -0.070 0.000 0.863 85 T HN 0.156 nan 8.240 nan 0.000 0.428 86 V N 1.874 121.619 119.914 -0.282 0.000 2.287 86 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 86 V C 2.647 178.649 176.094 -0.152 0.000 1.053 86 V CA 1.532 63.679 62.300 -0.255 0.000 1.027 86 V CB -0.608 30.964 31.823 -0.419 0.000 0.646 86 V HN 0.432 nan 8.190 nan 0.000 0.447 87 M N -1.104 118.396 119.600 -0.167 0.000 2.080 87 M HA -0.230 4.250 4.480 -0.000 0.000 0.260 87 M C 2.230 178.501 176.300 -0.048 0.000 1.068 87 M CA 2.046 57.276 55.300 -0.116 0.000 1.109 87 M CB -1.330 31.177 32.600 -0.155 0.000 1.342 87 M HN 0.503 nan 8.290 nan 0.000 0.405 88 Y N 1.143 121.362 120.300 -0.135 0.000 2.242 88 Y HA -0.254 4.296 4.550 -0.000 0.000 0.291 88 Y C 2.500 178.356 175.900 -0.073 0.000 1.137 88 Y CA 1.697 59.741 58.100 -0.093 0.000 1.181 88 Y CB -0.071 38.343 38.460 -0.076 0.000 0.989 88 Y HN 0.346 nan 8.280 nan 0.000 0.527 89 Q N -0.318 119.439 119.800 -0.072 0.000 2.050 89 Q HA -0.213 4.127 4.340 -0.000 0.000 0.202 89 Q C 2.264 178.168 176.000 -0.160 0.000 0.980 89 Q CA 1.309 57.034 55.803 -0.131 0.000 0.840 89 Q CB -0.171 28.537 28.738 -0.051 0.000 0.898 89 Q HN 0.342 nan 8.270 nan 0.000 0.424 90 R N 1.203 121.631 120.500 -0.119 0.000 2.081 90 R HA -0.098 4.242 4.340 -0.000 0.000 0.235 90 R C 1.089 177.314 176.300 -0.125 0.000 1.131 90 R CA 0.988 57.029 56.100 -0.097 0.000 0.960 90 R CB -0.694 29.567 30.300 -0.066 0.000 0.856 90 R HN 0.250 nan 8.270 nan 0.000 0.436 91 R N 1.633 122.029 120.500 -0.173 0.000 2.606 91 R HA 0.053 4.393 4.340 -0.000 0.000 0.276 91 R C 0.172 176.342 176.300 -0.218 0.000 1.416 91 R CA 0.393 56.385 56.100 -0.181 0.000 1.064 91 R CB -0.113 30.076 30.300 -0.184 0.000 1.117 91 R HN -0.119 nan 8.270 nan 0.000 0.543 92 M N 2.496 122.058 119.600 -0.064 0.000 2.859 92 M HA 0.155 4.635 4.480 -0.000 0.000 0.297 92 M C -0.295 176.003 176.300 -0.003 0.000 1.268 92 M CA 0.180 55.461 55.300 -0.031 0.000 1.003 92 M CB -0.869 31.720 32.600 -0.018 0.000 1.308 92 M HN 0.796 nan 8.290 nan 0.000 0.502 93 N N 1.715 120.408 118.700 -0.012 0.000 2.751 93 N HA 0.209 4.949 4.740 -0.000 0.000 0.234 93 N C -3.005 172.511 175.510 0.010 0.000 1.403 93 N CA -0.873 52.187 53.050 0.016 0.000 0.747 93 N CB 2.133 40.619 38.487 -0.001 0.000 1.326 93 N HN -0.024 nan 8.380 nan 0.000 0.532 94 P HA 0.164 nan 4.420 nan 0.000 0.276 94 P C -0.502 176.833 177.300 0.059 0.000 1.252 94 P CA -0.396 62.697 63.100 -0.013 0.000 0.802 94 P CB 1.710 33.340 31.700 -0.116 0.000 1.035 95 L N 1.733 122.967 121.223 0.017 0.000 2.259 95 L HA 0.238 4.578 4.340 -0.000 0.000 0.288 95 L C 0.913 177.832 176.870 0.081 0.000 1.051 95 L CA -0.558 54.325 54.840 0.072 0.000 0.824 95 L CB 0.198 42.284 42.059 0.045 0.000 1.206 95 L HN 0.472 nan 8.230 nan 0.000 0.429 96 W N 5.684 126.986 121.300 0.003 0.000 1.265 96 W HA 0.027 4.687 4.660 -0.000 0.000 0.544 96 W C -0.492 176.039 176.519 0.020 0.000 0.608 96 W CA 0.148 57.501 57.345 0.013 0.000 2.428 96 W CB -0.251 29.221 29.460 0.020 0.000 1.367 96 W HN 0.648 nan 8.180 nan 0.000 0.180 97 N N 1.102 119.814 118.700 0.020 0.000 2.647 97 N HA 0.657 5.397 4.740 -0.000 0.000 0.266 97 N C -1.341 174.123 175.510 -0.076 0.000 1.373 97 N CA -0.788 52.278 53.050 0.026 0.000 0.807 97 N CB 1.532 40.037 38.487 0.031 0.000 1.513 97 N HN -0.001 nan 8.380 nan 0.000 0.505 98 A N 0.814 123.604 122.820 -0.049 0.000 2.330 98 A HA 0.770 5.090 4.320 -0.000 0.000 0.313 98 A C -1.073 176.413 177.584 -0.163 0.000 1.124 98 A CA -0.428 51.515 52.037 -0.156 0.000 0.774 98 A CB 0.163 19.194 19.000 0.052 0.000 1.198 98 A HN 0.610 nan 8.150 nan 0.000 0.465 99 I N 2.708 123.072 120.570 -0.343 0.000 2.545 99 I HA 0.480 4.650 4.170 -0.000 0.000 0.292 99 I C -0.802 175.247 176.117 -0.113 0.000 1.040 99 I CA -0.475 60.726 61.300 -0.165 0.000 1.068 99 I CB 2.117 40.033 38.000 -0.140 0.000 1.251 99 I HN 0.497 nan 8.210 nan 0.000 0.424 100 I N 5.863 126.470 120.570 0.061 0.000 2.436 100 I HA 0.381 4.551 4.170 -0.000 0.000 0.289 100 I C -0.739 175.497 176.117 0.199 0.000 1.010 100 I CA -0.904 60.492 61.300 0.160 0.000 1.098 100 I CB 2.232 40.340 38.000 0.180 0.000 1.266 100 I HN 0.156 nan 8.210 nan 0.000 0.434 101 V N 5.652 125.746 119.914 0.301 0.000 2.370 101 V HA 0.675 4.795 4.120 -0.000 0.000 0.279 101 V C 0.251 176.555 176.094 0.350 0.000 1.029 101 V CA -0.348 62.170 62.300 0.363 0.000 0.870 101 V CB 1.352 33.533 31.823 0.597 0.000 0.984 101 V HN 0.827 nan 8.190 nan 0.000 0.451 102 A N 3.841 126.816 122.820 0.258 0.000 2.365 102 A HA 1.044 5.364 4.320 -0.000 0.000 0.318 102 A C 0.141 177.843 177.584 0.197 0.000 1.091 102 A CA 0.105 52.272 52.037 0.216 0.000 0.763 102 A CB 1.909 20.992 19.000 0.137 0.000 1.248 102 A HN 1.344 nan 8.150 nan 0.000 0.442 103 G N -0.920 107.995 108.800 0.192 0.000 2.340 103 G HA2 0.534 4.494 3.960 -0.000 0.000 0.299 103 G HA3 0.534 4.494 3.960 -0.000 0.000 0.299 103 G C -1.934 173.015 174.900 0.083 0.000 1.291 103 G CA -0.061 45.105 45.100 0.110 0.000 0.841 103 G HN 1.307 nan 8.290 nan 0.000 0.500 104 V N 1.558 121.487 119.914 0.024 0.000 2.443 104 V HA 0.353 4.473 4.120 -0.000 0.000 0.293 104 V C 0.711 176.785 176.094 -0.035 0.000 1.021 104 V CA -0.642 61.657 62.300 -0.002 0.000 0.848 104 V CB 1.365 33.178 31.823 -0.017 0.000 0.998 104 V HN 0.743 nan 8.190 nan 0.000 0.424 105 Q N 3.605 123.386 119.800 -0.031 0.000 1.965 105 Q HA -0.084 4.256 4.340 -0.000 0.000 0.200 105 Q C 2.216 178.177 176.000 -0.065 0.000 0.981 105 Q CA 1.974 57.731 55.803 -0.077 0.000 0.834 105 Q CB -0.503 28.207 28.738 -0.046 0.000 0.900 105 Q HN 0.963 nan 8.270 nan 0.000 0.426 106 G N 1.473 110.260 108.800 -0.022 0.000 2.448 106 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.219 106 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.219 106 G C 0.167 175.049 174.900 -0.030 0.000 1.127 106 G CA 0.334 45.420 45.100 -0.024 0.000 0.766 106 G HN 0.250 nan 8.290 nan 0.000 0.552 107 D N 0.581 120.968 120.400 -0.022 0.000 2.478 107 D HA 0.220 4.860 4.640 -0.000 0.000 0.234 107 D C 0.498 176.789 176.300 -0.016 0.000 1.154 107 D CA 0.524 54.512 54.000 -0.020 0.000 0.874 107 D CB 0.520 41.320 40.800 -0.001 0.000 1.198 107 D HN 0.223 nan 8.370 nan 0.000 0.455 108 Q N 0.591 120.369 119.800 -0.037 0.000 2.261 108 Q HA 0.473 4.813 4.340 -0.000 0.000 0.252 108 Q C -0.766 175.243 176.000 0.016 0.000 0.915 108 Q CA -0.393 55.387 55.803 -0.038 0.000 0.915 108 Q CB 1.124 29.796 28.738 -0.110 0.000 1.204 108 Q HN 0.392 nan 8.270 nan 0.000 0.421 109 F N 3.021 122.916 119.950 -0.091 0.000 2.482 109 F HA 0.675 5.202 4.527 -0.000 0.000 0.331 109 F C -1.604 174.145 175.800 -0.084 0.000 1.115 109 F CA -1.217 56.726 58.000 -0.096 0.000 0.955 109 F CB 1.013 39.956 39.000 -0.095 0.000 1.136 109 F HN 0.454 nan 8.300 nan 0.000 0.452 110 L N 6.975 127.712 121.223 -0.809 0.000 2.676 110 L HA 0.514 4.854 4.340 -0.000 0.000 0.262 110 L C -1.477 174.983 176.870 -0.683 0.000 0.965 110 L CA -0.153 54.398 54.840 -0.483 0.000 0.920 110 L CB 1.344 43.278 42.059 -0.208 0.000 1.260 110 L HN 0.793 nan 8.230 nan 0.000 0.422 111 R N 2.776 122.907 120.500 -0.616 0.000 2.740 111 R HA 0.546 4.886 4.340 -0.000 0.000 0.273 111 R C -2.019 174.260 176.300 -0.035 0.000 0.998 111 R CA -0.720 55.043 56.100 -0.562 0.000 0.900 111 R CB 2.121 31.617 30.300 -1.340 0.000 1.223 111 R HN 0.603 nan 8.270 nan 0.000 0.466 112 Y N 2.313 122.540 120.300 -0.120 0.000 2.509 112 Y HA 0.726 5.276 4.550 -0.000 0.000 0.341 112 Y C -1.600 174.299 175.900 -0.002 0.000 1.038 112 Y CA -0.731 57.335 58.100 -0.056 0.000 1.089 112 Y CB 2.010 40.275 38.460 -0.325 0.000 1.241 112 Y HN 0.342 nan 8.280 nan 0.000 0.468 113 V N 5.485 125.055 119.914 -0.573 0.000 2.969 113 V HA 0.510 4.630 4.120 -0.000 0.000 0.304 113 V C -1.891 173.743 176.094 -0.767 0.000 1.192 113 V CA -0.432 61.579 62.300 -0.482 0.000 0.962 113 V CB 1.990 33.603 31.823 -0.350 0.000 1.045 113 V HN 1.066 nan 8.190 nan 0.000 0.428 114 N N 4.043 122.472 118.700 -0.452 0.000 2.761 114 N HA 0.417 5.157 4.740 -0.000 0.000 0.283 114 N C 0.854 176.244 175.510 -0.200 0.000 1.377 114 N CA -0.372 52.482 53.050 -0.328 0.000 0.791 114 N CB 0.973 39.375 38.487 -0.141 0.000 1.540 114 N HN 0.797 nan 8.380 nan 0.000 0.539 115 L N -2.126 118.965 121.223 -0.221 0.000 2.357 115 L HA -0.003 4.337 4.340 -0.000 0.000 0.220 115 L C 0.601 177.348 176.870 -0.205 0.000 1.123 115 L CA 1.462 56.147 54.840 -0.259 0.000 0.782 115 L CB -0.479 41.287 42.059 -0.488 0.000 0.910 115 L HN 0.485 nan 8.230 nan 0.000 0.442 116 L N 0.225 121.367 121.223 -0.134 0.000 2.529 116 L HA 0.281 4.621 4.340 -0.000 0.000 0.223 116 L C 1.660 178.568 176.870 0.062 0.000 1.113 116 L CA 0.604 55.412 54.840 -0.055 0.000 0.861 116 L CB -0.146 41.903 42.059 -0.018 0.000 1.012 116 L HN 0.632 nan 8.230 nan 0.000 0.461 117 G N 0.109 108.932 108.800 0.039 0.000 2.159 117 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.227 117 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.227 117 G C 0.248 175.183 174.900 0.058 0.000 0.986 117 G CA -0.018 45.149 45.100 0.112 0.000 0.651 117 G HN 0.063 nan 8.290 nan 0.000 0.523 118 V N 1.830 121.785 119.914 0.069 0.000 2.715 118 V HA 0.611 4.731 4.120 -0.000 0.000 0.299 118 V C 0.969 177.114 176.094 0.085 0.000 1.054 118 V CA 0.931 63.296 62.300 0.108 0.000 1.077 118 V CB 1.249 33.187 31.823 0.192 0.000 0.972 118 V HN 1.028 nan 8.190 nan 0.000 0.484 119 T N 2.077 116.692 114.554 0.101 0.000 2.900 119 T HA 0.843 5.193 4.350 -0.000 0.000 0.303 119 T C -1.142 173.608 174.700 0.084 0.000 1.142 119 T CA -0.678 61.465 62.100 0.072 0.000 1.007 119 T CB 2.166 71.197 68.868 0.272 0.000 1.156 119 T HN 0.972 nan 8.240 nan 0.000 0.490 120 Y N -2.003 118.392 120.300 0.158 0.000 2.732 120 Y HA 0.776 5.326 4.550 -0.000 0.000 0.342 120 Y C -1.117 174.742 175.900 -0.068 0.000 1.203 120 Y CA -1.314 56.790 58.100 0.006 0.000 1.092 120 Y CB 0.564 39.001 38.460 -0.038 0.000 1.345 120 Y HN 0.779 nan 8.280 nan 0.000 0.458 121 S N 0.706 116.479 115.700 0.122 0.000 2.599 121 S HA 0.883 5.353 4.470 -0.000 0.000 0.287 121 S C -1.193 173.400 174.600 -0.011 0.000 1.105 121 S CA -0.505 57.678 58.200 -0.027 0.000 0.899 121 S CB 1.937 65.025 63.200 -0.186 0.000 1.100 121 S HN 0.941 nan 8.310 nan 0.000 0.482 122 S N 0.418 116.091 115.700 -0.045 0.000 2.578 122 S HA 0.473 4.943 4.470 -0.000 0.000 0.272 122 S C -2.601 171.964 174.600 -0.058 0.000 1.145 122 S CA -0.962 57.206 58.200 -0.054 0.000 0.835 122 S CB 0.912 64.079 63.200 -0.055 0.000 1.104 122 S HN 0.305 nan 8.310 nan 0.000 0.458 123 P HA 0.014 nan 4.420 nan 0.000 0.218 123 P C 0.277 177.562 177.300 -0.025 0.000 1.146 123 P CA 1.421 64.496 63.100 -0.042 0.000 0.813 123 P CB -0.038 31.642 31.700 -0.033 0.000 0.778 124 T N -3.273 111.268 114.554 -0.023 0.000 2.900 124 T HA 0.687 5.037 4.350 -0.000 0.000 0.295 124 T C -1.024 173.676 174.700 -0.000 0.000 1.044 124 T CA -0.861 61.236 62.100 -0.006 0.000 0.995 124 T CB 1.382 70.246 68.868 -0.007 0.000 1.072 124 T HN -0.217 nan 8.240 nan 0.000 0.473 125 L N 1.440 122.679 121.223 0.027 0.000 2.482 125 L HA 0.839 5.179 4.340 -0.000 0.000 0.263 125 L C -0.614 176.303 176.870 0.080 0.000 0.957 125 L CA -1.151 53.725 54.840 0.059 0.000 0.836 125 L CB 2.143 44.265 42.059 0.105 0.000 1.324 125 L HN 1.115 nan 8.230 nan 0.000 0.406 126 A N 0.977 123.841 122.820 0.074 0.000 2.549 126 A HA 0.856 5.176 4.320 -0.000 0.000 0.297 126 A C -0.540 177.123 177.584 0.131 0.000 1.061 126 A CA -0.507 51.589 52.037 0.098 0.000 0.690 126 A CB 2.077 21.111 19.000 0.057 0.000 1.287 126 A HN 0.621 nan 8.150 nan 0.000 0.402 127 T N -0.590 114.080 114.554 0.194 0.000 2.925 127 T HA 0.699 5.049 4.350 -0.000 0.000 0.285 127 T C 1.010 175.827 174.700 0.196 0.000 1.021 127 T CA 0.553 62.803 62.100 0.250 0.000 1.042 127 T CB 1.158 70.196 68.868 0.283 0.000 1.037 127 T HN 2.640 nan 8.240 nan 0.000 0.481 128 G N 1.830 110.742 108.800 0.186 0.000 2.634 128 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.309 128 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.309 128 G C 0.502 175.529 174.900 0.212 0.000 1.265 128 G CA 0.753 45.967 45.100 0.190 0.000 0.998 128 G HN 0.764 nan 8.290 nan 0.000 0.551 129 F N 2.529 122.606 119.950 0.211 0.000 2.192 129 F HA -0.027 4.500 4.527 -0.000 0.000 0.301 129 F C 2.950 178.856 175.800 0.177 0.000 1.079 129 F CA 2.617 60.752 58.000 0.224 0.000 1.303 129 F CB -0.633 38.447 39.000 0.135 0.000 1.024 129 F HN 0.523 nan 8.300 nan 0.000 0.494 130 G N -0.838 108.141 108.800 0.298 0.000 2.422 130 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.218 130 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.218 130 G C 1.897 176.851 174.900 0.090 0.000 1.146 130 G CA 0.769 45.973 45.100 0.173 0.000 0.769 130 G HN 0.490 nan 8.290 nan 0.000 0.547 131 A N 0.565 123.394 122.820 0.014 0.000 1.940 131 A HA -0.080 4.240 4.320 -0.000 0.000 0.219 131 A C 2.105 179.559 177.584 -0.218 0.000 1.176 131 A CA 2.063 54.008 52.037 -0.155 0.000 0.631 131 A CB -0.595 18.227 19.000 -0.297 0.000 0.814 131 A HN 0.538 nan 8.150 nan 0.000 0.446 132 H N -1.611 117.458 119.070 -0.001 0.000 2.384 132 H HA 0.190 4.746 4.556 -0.000 0.000 0.300 132 H C 2.056 177.408 175.328 0.040 0.000 1.057 132 H CA 1.718 57.762 56.048 -0.007 0.000 1.370 132 H CB -0.054 29.673 29.762 -0.058 0.000 1.417 132 H HN 0.414 nan 8.280 nan 0.000 0.527 133 M N -0.828 118.902 119.600 0.217 0.000 2.657 133 M HA 0.233 4.713 4.480 -0.000 0.000 0.262 133 M C 2.413 178.769 176.300 0.094 0.000 1.213 133 M CA 0.680 56.076 55.300 0.159 0.000 1.182 133 M CB 0.374 33.095 32.600 0.202 0.000 1.303 133 M HN 0.290 nan 8.290 nan 0.000 0.501 134 A N 1.235 124.108 122.820 0.087 0.000 1.873 134 A HA -0.140 4.180 4.320 -0.000 0.000 0.215 134 A C 1.869 179.466 177.584 0.023 0.000 1.186 134 A CA 1.662 53.726 52.037 0.045 0.000 0.616 134 A CB -0.799 18.227 19.000 0.044 0.000 0.823 134 A HN 0.416 nan 8.150 nan 0.000 0.442 135 N N 0.195 118.901 118.700 0.011 0.000 2.036 135 N HA -0.131 4.609 4.740 -0.000 0.000 0.195 135 N C -0.682 174.821 175.510 -0.011 0.000 1.037 135 N CA 2.012 55.054 53.050 -0.014 0.000 0.855 135 N CB -1.662 36.796 38.487 -0.049 0.000 1.033 135 N HN 0.283 nan 8.380 nan 0.000 0.423 136 P HA -0.099 nan 4.420 nan 0.000 0.216 136 P C 1.604 178.904 177.300 0.001 0.000 1.150 136 P CA 0.954 64.054 63.100 -0.001 0.000 0.843 136 P CB 0.023 31.731 31.700 0.013 0.000 0.787 137 L N -1.741 119.487 121.223 0.007 0.000 2.034 137 L HA -0.093 4.247 4.340 -0.000 0.000 0.203 137 L C 2.476 179.346 176.870 0.001 0.000 1.074 137 L CA 1.175 56.018 54.840 0.006 0.000 0.748 137 L CB -1.183 40.882 42.059 0.009 0.000 0.905 137 L HN -0.093 nan 8.230 nan 0.000 0.439 138 L N -0.253 120.971 121.223 0.002 0.000 2.081 138 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 138 L C 2.706 179.575 176.870 -0.001 0.000 1.080 138 L CA 1.349 56.191 54.840 0.003 0.000 0.754 138 L CB -0.607 41.455 42.059 0.005 0.000 0.893 138 L HN 0.255 nan 8.230 nan 0.000 0.433 139 R N -0.012 120.483 120.500 -0.008 0.000 2.237 139 R HA -0.115 4.225 4.340 -0.000 0.000 0.219 139 R C 2.106 178.399 176.300 -0.011 0.000 1.080 139 R CA 0.702 56.794 56.100 -0.014 0.000 0.995 139 R CB -0.087 30.198 30.300 -0.024 0.000 0.875 139 R HN 0.307 nan 8.270 nan 0.000 0.462 140 K N 0.078 120.474 120.400 -0.007 0.000 2.366 140 K HA 0.022 4.342 4.320 -0.000 0.000 0.198 140 K C 0.493 177.091 176.600 -0.003 0.000 1.044 140 K CA 0.362 56.646 56.287 -0.006 0.000 0.973 140 K CB 0.401 32.898 32.500 -0.005 0.000 0.767 140 K HN -0.061 nan 8.250 nan 0.000 0.475 145 K N 0.816 121.233 120.400 0.028 0.000 2.361 145 K HA 0.174 4.494 4.320 -0.000 0.000 0.196 145 K C 0.209 176.832 176.600 0.038 0.000 1.039 145 K CA 0.803 57.106 56.287 0.027 0.000 1.001 145 K CB 0.203 32.713 32.500 0.017 0.000 0.795 145 K HN 0.197 nan 8.250 nan 0.000 0.495 146 T N 2.199 116.787 114.554 0.058 0.000 2.817 146 T HA 0.131 4.481 4.350 -0.000 0.000 0.293 146 T C 0.295 175.061 174.700 0.111 0.000 0.964 146 T CA -0.554 61.590 62.100 0.074 0.000 1.085 146 T CB 1.405 70.328 68.868 0.093 0.000 0.921 146 T HN 0.221 nan 8.240 nan 0.000 0.502 147 T N -0.839 113.745 114.554 0.051 0.000 2.944 147 T HA 0.385 4.735 4.350 -0.000 0.000 0.284 147 T C 1.642 176.247 174.700 -0.158 0.000 1.010 147 T CA -0.946 61.163 62.100 0.015 0.000 1.025 147 T CB 0.839 69.700 68.868 -0.013 0.000 1.079 147 T HN 0.186 nan 8.240 nan 0.000 0.516 148 V N 1.244 120.936 119.914 -0.370 0.000 2.380 148 V HA -0.214 3.906 4.120 -0.000 0.000 0.251 148 V C 2.798 178.674 176.094 -0.364 0.000 1.063 148 V CA 1.839 63.692 62.300 -0.746 0.000 1.055 148 V CB -1.419 30.058 31.823 -0.577 0.000 0.657 148 V HN 0.785 nan 8.190 nan 0.000 0.455 149 Q N 0.255 119.937 119.800 -0.196 0.000 1.993 149 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 149 Q C 2.327 178.272 176.000 -0.091 0.000 0.984 149 Q CA 1.944 57.677 55.803 -0.115 0.000 0.837 149 Q CB -0.973 27.724 28.738 -0.070 0.000 0.902 149 Q HN 0.505 nan 8.270 nan 0.000 0.423 150 V N 0.991 120.862 119.914 -0.073 0.000 2.255 150 V HA -0.336 3.784 4.120 -0.000 0.000 0.247 150 V C 2.178 178.245 176.094 -0.045 0.000 1.051 150 V CA 1.959 64.234 62.300 -0.042 0.000 1.018 150 V CB -1.311 30.500 31.823 -0.020 0.000 0.641 150 V HN 0.467 nan 8.190 nan 0.000 0.445 151 A N -0.420 122.359 122.820 -0.068 0.000 1.851 151 A HA -0.313 4.007 4.320 -0.000 0.000 0.216 151 A C 2.307 179.858 177.584 -0.055 0.000 1.195 151 A CA 2.165 54.175 52.037 -0.045 0.000 0.622 151 A CB -0.698 18.275 19.000 -0.045 0.000 0.831 151 A HN 0.624 nan 8.150 nan 0.000 0.444 152 E N -0.507 119.629 120.200 -0.106 0.000 2.160 152 E HA -0.258 4.092 4.350 -0.000 0.000 0.195 152 E C 1.988 178.573 176.600 -0.026 0.000 0.991 152 E CA 1.387 57.750 56.400 -0.062 0.000 0.810 152 E CB -0.105 29.546 29.700 -0.083 0.000 0.742 152 E HN 0.783 nan 8.360 nan 0.000 0.466 153 E N -0.199 119.982 120.200 -0.032 0.000 2.047 153 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 153 E C 1.980 178.573 176.600 -0.011 0.000 0.987 153 E CA 0.934 57.325 56.400 -0.015 0.000 0.799 153 E CB -0.152 29.538 29.700 -0.018 0.000 0.752 153 E HN 0.316 nan 8.360 nan 0.000 0.449 154 A N 1.165 123.977 122.820 -0.013 0.000 1.873 154 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 154 A C 2.190 179.765 177.584 -0.016 0.000 1.193 154 A CA 1.629 53.660 52.037 -0.010 0.000 0.629 154 A CB -0.786 18.212 19.000 -0.003 0.000 0.826 154 A HN 0.358 nan 8.150 nan 0.000 0.447 155 I N -0.544 120.018 120.570 -0.014 0.000 2.226 155 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 155 I C 2.284 178.365 176.117 -0.061 0.000 1.100 155 I CA 1.080 62.364 61.300 -0.026 0.000 1.374 155 I CB -0.151 37.847 38.000 -0.002 0.000 1.057 155 I HN 0.163 nan 8.210 nan 0.000 0.413 156 V N 1.120 121.020 119.914 -0.025 0.000 2.626 156 V HA -0.266 3.854 4.120 -0.000 0.000 0.252 156 V C 2.218 178.268 176.094 -0.073 0.000 1.067 156 V CA 1.983 64.271 62.300 -0.021 0.000 1.081 156 V CB -0.907 30.960 31.823 0.073 0.000 0.686 156 V HN 0.572 nan 8.190 nan 0.000 0.468 157 N N 0.631 119.301 118.700 -0.051 0.000 2.250 157 N HA -0.115 4.625 4.740 -0.000 0.000 0.181 157 N C 1.885 177.349 175.510 -0.077 0.000 1.017 157 N CA 1.411 54.430 53.050 -0.051 0.000 0.866 157 N CB 0.120 38.595 38.487 -0.020 0.000 0.985 157 N HN 0.427 nan 8.380 nan 0.000 0.429 158 A N 1.668 124.442 122.820 -0.076 0.000 1.902 158 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 158 A C 2.269 179.777 177.584 -0.126 0.000 1.181 158 A CA 1.158 53.153 52.037 -0.069 0.000 0.623 158 A CB -0.447 18.524 19.000 -0.048 0.000 0.818 158 A HN 0.261 nan 8.150 nan 0.000 0.443 159 M N -0.671 118.790 119.600 -0.232 0.000 2.144 159 M HA -0.163 4.317 4.480 -0.000 0.000 0.260 159 M C 2.173 178.308 176.300 -0.275 0.000 1.067 159 M CA 1.935 57.010 55.300 -0.375 0.000 1.095 159 M CB -1.262 30.818 32.600 -0.867 0.000 1.365 159 M HN 0.612 nan 8.290 nan 0.000 0.406 160 R N 0.036 120.389 120.500 -0.245 0.000 2.062 160 R HA -0.096 4.244 4.340 -0.000 0.000 0.231 160 R C 2.100 178.174 176.300 -0.376 0.000 1.136 160 R CA 1.447 57.375 56.100 -0.287 0.000 0.948 160 R CB -0.198 29.936 30.300 -0.276 0.000 0.845 160 R HN 0.185 nan 8.270 nan 0.000 0.430 161 V N 1.645 121.441 119.914 -0.197 0.000 2.392 161 V HA -0.263 3.857 4.120 -0.000 0.000 0.249 161 V C 2.348 178.447 176.094 0.008 0.000 1.059 161 V CA 1.716 64.005 62.300 -0.018 0.000 1.051 161 V CB -0.394 31.462 31.823 0.055 0.000 0.658 161 V HN 0.369 nan 8.190 nan 0.000 0.455 162 L N -1.516 119.689 121.223 -0.030 0.000 2.141 162 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 162 L C 2.456 179.315 176.870 -0.019 0.000 1.094 162 L CA 1.575 56.402 54.840 -0.022 0.000 0.763 162 L CB -0.622 41.425 42.059 -0.019 0.000 0.908 162 L HN 0.394 nan 8.230 nan 0.000 0.437 163 Y N -0.573 119.634 120.300 -0.155 0.000 2.352 163 Y HA -0.234 4.316 4.550 -0.000 0.000 0.292 163 Y C 2.230 178.144 175.900 0.022 0.000 1.136 163 Y CA 1.045 59.084 58.100 -0.102 0.000 1.227 163 Y CB -0.186 38.187 38.460 -0.144 0.000 0.991 163 Y HN 0.074 nan 8.280 nan 0.000 0.545 164 Y N -0.010 120.237 120.300 -0.090 0.000 2.243 164 Y HA -0.042 4.508 4.550 -0.000 0.000 0.293 164 Y C 2.043 177.859 175.900 -0.141 0.000 1.124 164 Y CA 1.289 59.301 58.100 -0.146 0.000 1.159 164 Y CB -0.136 38.254 38.460 -0.116 0.000 1.008 164 Y HN -0.003 nan 8.280 nan 0.000 0.527 165 R N -0.640 119.880 120.500 0.034 0.000 2.404 165 R HA 0.126 4.466 4.340 -0.000 0.000 0.237 165 R C -0.405 175.735 176.300 -0.267 0.000 0.907 165 R CA 0.119 56.184 56.100 -0.057 0.000 1.063 165 R CB -0.193 30.116 30.300 0.015 0.000 1.134 165 R HN 0.137 nan 8.270 nan 0.000 0.529 166 D N 1.110 121.267 120.400 -0.405 0.000 2.347 166 D HA 0.259 4.899 4.640 -0.000 0.000 0.235 166 D C 0.569 176.671 176.300 -0.330 0.000 1.149 166 D CA -0.248 53.319 54.000 -0.720 0.000 0.850 166 D CB 1.527 41.900 40.800 -0.712 0.000 1.061 166 D HN 0.096 nan 8.370 nan 0.000 0.487 167 A N 4.970 127.642 122.820 -0.245 0.000 2.239 167 A HA -0.020 4.300 4.320 -0.000 0.000 0.209 167 A C 1.251 178.811 177.584 -0.041 0.000 1.171 167 A CA 0.441 52.421 52.037 -0.096 0.000 0.768 167 A CB 0.004 18.980 19.000 -0.040 0.000 0.790 167 A HN 0.405 nan 8.150 nan 0.000 0.478 168 R N 0.338 120.809 120.500 -0.049 0.000 2.662 168 R HA 0.167 4.507 4.340 -0.000 0.000 0.396 168 R C -0.264 176.067 176.300 0.052 0.000 1.096 168 R CA 0.464 56.581 56.100 0.028 0.000 1.081 168 R CB -0.161 30.181 30.300 0.070 0.000 1.382 168 R HN 0.533 nan 8.270 nan 0.000 0.580 169 S N -1.162 114.570 115.700 0.053 0.000 2.621 169 S HA 0.615 5.085 4.470 -0.000 0.000 0.302 169 S C -0.038 174.704 174.600 0.238 0.000 1.093 169 S CA -0.621 57.657 58.200 0.130 0.000 1.017 169 S CB 2.660 65.937 63.200 0.128 0.000 1.077 169 S HN 0.028 nan 8.310 nan 0.000 0.517 170 S N -0.480 115.348 115.700 0.214 0.000 2.607 170 S HA 0.455 4.925 4.470 -0.000 0.000 0.303 170 S C 0.740 175.316 174.600 -0.040 0.000 1.086 170 S CA -0.903 57.396 58.200 0.165 0.000 0.995 170 S CB 1.616 64.885 63.200 0.115 0.000 1.084 170 S HN 0.861 nan 8.310 nan 0.000 0.507 171 R N 1.795 122.126 120.500 -0.283 0.000 2.193 171 R HA 0.134 4.474 4.340 -0.000 0.000 0.213 171 R C -0.433 175.781 176.300 -0.144 0.000 1.055 171 R CA 0.721 56.430 56.100 -0.651 0.000 0.995 171 R CB -0.139 29.807 30.300 -0.589 0.000 0.893 171 R HN 0.617 nan 8.270 nan 0.000 0.459 172 N N 0.107 118.799 118.700 -0.014 0.000 2.456 172 N HA 0.275 5.015 4.740 -0.000 0.000 0.288 172 N C -1.029 174.592 175.510 0.185 0.000 1.059 172 N CA -0.404 52.674 53.050 0.047 0.000 0.946 172 N CB 1.167 39.654 38.487 0.001 0.000 1.150 172 N HN 0.106 nan 8.380 nan 0.000 0.479 173 F N -1.850 118.071 119.950 -0.047 0.000 2.869 173 F HA 0.789 5.316 4.527 -0.000 0.000 0.325 173 F C -0.871 174.911 175.800 -0.030 0.000 1.184 173 F CA -1.065 56.919 58.000 -0.027 0.000 0.951 173 F CB 1.107 40.083 39.000 -0.039 0.000 1.421 173 F HN 0.167 nan 8.300 nan 0.000 0.501 174 S N 1.195 116.978 115.700 0.140 0.000 2.542 174 S HA 0.773 5.243 4.470 -0.000 0.000 0.293 174 S C -1.572 173.028 174.600 -0.000 0.000 1.089 174 S CA -0.692 57.462 58.200 -0.077 0.000 0.961 174 S CB 1.848 65.016 63.200 -0.052 0.000 1.062 174 S HN 0.817 nan 8.310 nan 0.000 0.483 175 L N 2.162 123.270 121.223 -0.192 0.000 2.431 175 L HA 0.905 5.245 4.340 -0.000 0.000 0.266 175 L C -1.240 175.446 176.870 -0.307 0.000 0.978 175 L CA -0.456 54.322 54.840 -0.104 0.000 0.822 175 L CB 1.569 43.667 42.059 0.065 0.000 1.310 175 L HN 0.803 nan 8.230 nan 0.000 0.409 176 A N 4.867 127.548 122.820 -0.232 0.000 2.393 176 A HA 0.825 5.145 4.320 -0.000 0.000 0.306 176 A C -1.435 176.138 177.584 -0.019 0.000 1.050 176 A CA -0.451 51.464 52.037 -0.204 0.000 0.724 176 A CB 1.418 20.259 19.000 -0.264 0.000 1.248 176 A HN 0.523 nan 8.150 nan 0.000 0.424 177 I N 1.861 122.450 120.570 0.033 0.000 2.493 177 I HA 0.481 4.651 4.170 -0.000 0.000 0.298 177 I C -0.354 175.842 176.117 0.131 0.000 0.998 177 I CA -0.177 61.189 61.300 0.110 0.000 1.137 177 I CB 1.808 39.866 38.000 0.096 0.000 1.310 177 I HN 0.495 nan 8.210 nan 0.000 0.445 178 I N 4.114 124.780 120.570 0.160 0.000 2.495 178 I HA 0.294 4.464 4.170 -0.000 0.000 0.277 178 I C -1.011 175.167 176.117 0.103 0.000 1.045 178 I CA -0.373 60.995 61.300 0.113 0.000 1.135 178 I CB 1.235 39.286 38.000 0.085 0.000 1.241 178 I HN 0.566 nan 8.210 nan 0.000 0.469 179 D N 4.455 124.930 120.400 0.124 0.000 2.163 179 D HA 0.204 4.844 4.640 -0.000 0.000 0.248 179 D C 1.236 177.564 176.300 0.047 0.000 1.035 179 D CA -0.631 53.439 54.000 0.117 0.000 0.872 179 D CB 1.457 42.376 40.800 0.199 0.000 1.183 179 D HN 0.544 nan 8.370 nan 0.000 0.445 180 K N 1.701 122.107 120.400 0.009 0.000 2.555 180 K HA 0.019 4.339 4.320 -0.000 0.000 0.193 180 K C -0.074 176.537 176.600 0.018 0.000 1.032 180 K CA 0.410 56.697 56.287 0.001 0.000 1.004 180 K CB -0.046 32.442 32.500 -0.020 0.000 0.804 180 K HN 0.213 nan 8.250 nan 0.000 0.496 184 L N 1.671 122.936 121.223 0.070 0.000 2.280 184 L HA 0.702 5.042 4.340 -0.000 0.000 0.287 184 L C -0.676 176.259 176.870 0.109 0.000 1.023 184 L CA -0.404 54.493 54.840 0.097 0.000 0.819 184 L CB 1.611 43.733 42.059 0.104 0.000 1.212 184 L HN 0.476 nan 8.230 nan 0.000 0.420 185 T N 5.169 119.789 114.554 0.110 0.000 2.772 185 T HA 0.328 4.678 4.350 -0.000 0.000 0.288 185 T C -0.812 173.967 174.700 0.132 0.000 0.994 185 T CA -0.060 62.103 62.100 0.104 0.000 0.951 185 T CB 0.570 69.474 68.868 0.060 0.000 0.933 185 T HN 0.326 nan 8.240 nan 0.000 0.447 186 F N 4.348 124.308 119.950 0.017 0.000 2.347 186 F HA 0.420 4.947 4.527 -0.000 0.000 0.366 186 F C 0.148 175.946 175.800 -0.002 0.000 1.107 186 F CA -1.085 56.925 58.000 0.016 0.000 1.058 186 F CB 0.601 39.611 39.000 0.015 0.000 1.236 186 F HN 0.294 nan 8.300 nan 0.000 0.456 187 K N 6.450 126.778 120.400 -0.120 0.000 2.253 187 K HA 0.325 4.645 4.320 -0.000 0.000 0.277 187 K C -0.436 176.095 176.600 -0.115 0.000 1.053 187 K CA -0.589 55.653 56.287 -0.074 0.000 0.892 187 K CB 1.429 33.856 32.500 -0.121 0.000 1.102 187 K HN 0.544 nan 8.250 nan 0.000 0.469 188 K N 1.587 122.010 120.400 0.037 0.000 2.123 188 K HA 0.214 4.534 4.320 -0.000 0.000 0.248 188 K C -0.107 176.447 176.600 -0.077 0.000 0.969 188 K CA -0.710 55.601 56.287 0.040 0.000 0.882 188 K CB 1.027 33.629 32.500 0.171 0.000 1.080 188 K HN 0.537 nan 8.250 nan 0.000 0.441 189 N N -0.022 118.615 118.700 -0.106 0.000 2.741 189 N HA -0.196 4.544 4.740 -0.000 0.000 0.251 189 N C -0.972 174.388 175.510 -0.251 0.000 1.112 189 N CA 0.180 53.146 53.050 -0.140 0.000 0.750 189 N CB -1.100 37.344 38.487 -0.072 0.000 1.119 189 N HN 0.233 nan 8.380 nan 0.000 0.561 190 L N 0.542 121.477 121.223 -0.480 0.000 2.474 190 L HA 0.273 4.613 4.340 -0.000 0.000 0.259 190 L C 0.820 177.363 176.870 -0.544 0.000 1.232 190 L CA 0.983 55.433 54.840 -0.649 0.000 0.821 190 L CB 0.305 41.618 42.059 -1.243 0.000 1.108 190 L HN 0.190 nan 8.230 nan 0.000 0.495 191 Q N -0.403 119.227 119.800 -0.284 0.000 2.345 191 Q HA 0.412 4.752 4.340 -0.000 0.000 0.275 191 Q C -1.509 174.549 176.000 0.097 0.000 1.063 191 Q CA -0.873 54.895 55.803 -0.058 0.000 0.819 191 Q CB 2.695 31.395 28.738 -0.063 0.000 1.356 191 Q HN 0.297 nan 8.270 nan 0.000 0.418 192 V N 3.254 123.218 119.914 0.085 0.000 2.485 192 V HA 0.059 4.179 4.120 -0.000 0.000 0.287 192 V C 0.223 176.339 176.094 0.037 0.000 1.022 192 V CA 0.461 62.784 62.300 0.038 0.000 1.067 192 V CB 0.192 31.923 31.823 -0.153 0.000 0.967 192 V HN 0.591 nan 8.190 nan 0.000 0.479 193 E N 3.461 123.697 120.200 0.060 0.000 2.355 193 E HA 0.433 4.783 4.350 -0.000 0.000 0.261 193 E C 0.009 176.658 176.600 0.082 0.000 0.943 193 E CA -0.990 55.453 56.400 0.071 0.000 0.806 193 E CB 0.999 30.732 29.700 0.055 0.000 1.286 193 E HN 0.661 nan 8.360 nan 0.000 0.424 194 N N 0.225 118.985 118.700 0.100 0.000 2.738 194 N HA -0.180 4.560 4.740 -0.000 0.000 0.249 194 N C -0.373 175.222 175.510 0.142 0.000 1.047 194 N CA 0.746 53.860 53.050 0.107 0.000 0.707 194 N CB -1.448 37.084 38.487 0.074 0.000 0.937 194 N HN 0.452 nan 8.380 nan 0.000 0.545 195 M N 0.313 120.038 119.600 0.208 0.000 2.255 195 M HA 0.218 4.698 4.480 -0.000 0.000 0.336 195 M C 0.775 177.206 176.300 0.218 0.000 1.135 195 M CA 0.182 55.652 55.300 0.283 0.000 1.145 195 M CB 1.153 34.022 32.600 0.449 0.000 1.473 195 M HN -0.129 nan 8.290 nan 0.000 0.462 196 K N 1.208 121.664 120.400 0.092 0.000 2.316 196 K HA 0.225 4.545 4.320 -0.000 0.000 0.267 196 K C -0.810 175.698 176.600 -0.154 0.000 1.025 196 K CA 0.018 56.341 56.287 0.060 0.000 0.896 196 K CB 1.230 33.784 32.500 0.090 0.000 1.124 196 K HN 0.727 nan 8.250 nan 0.000 0.451 197 W N 0.683 122.031 121.300 0.080 0.000 2.413 197 W HA 0.019 4.679 4.660 -0.000 0.000 0.288 197 W C 1.491 177.810 176.519 -0.333 0.000 0.958 197 W CA -0.325 56.897 57.345 -0.206 0.000 1.333 197 W CB 0.577 29.976 29.460 -0.102 0.000 1.002 197 W HN 0.693 nan 8.180 nan 0.000 0.562 198 D N 1.647 122.117 120.400 0.116 0.000 2.116 198 D HA -0.232 4.408 4.640 -0.000 0.000 0.193 198 D C 1.888 178.196 176.300 0.013 0.000 0.998 198 D CA 2.264 56.310 54.000 0.077 0.000 0.836 198 D CB -0.146 40.733 40.800 0.132 0.000 0.951 198 D HN 0.225 nan 8.370 nan 0.000 0.449 199 F N 0.941 120.921 119.950 0.050 0.000 2.236 199 F HA -0.056 4.471 4.527 -0.000 0.000 0.302 199 F C 2.222 178.048 175.800 0.044 0.000 1.073 199 F CA 0.876 58.891 58.000 0.025 0.000 1.336 199 F CB -1.221 37.770 39.000 -0.014 0.000 1.040 199 F HN -0.043 nan 8.300 nan 0.000 0.507 200 A N 2.013 124.425 122.820 -0.680 0.000 2.032 200 A HA -0.260 4.060 4.320 -0.000 0.000 0.221 200 A C 2.385 179.902 177.584 -0.111 0.000 1.165 200 A CA 2.067 53.873 52.037 -0.385 0.000 0.645 200 A CB -0.929 17.883 19.000 -0.313 0.000 0.807 200 A HN 0.710 nan 8.150 nan 0.000 0.453 201 K N -0.979 119.381 120.400 -0.067 0.000 2.365 201 K HA -0.092 4.227 4.320 -0.000 0.000 0.199 201 K C 0.180 176.783 176.600 0.007 0.000 1.045 201 K CA 1.427 57.702 56.287 -0.020 0.000 0.962 201 K CB -0.132 32.364 32.500 -0.007 0.000 0.759 201 K HN 0.299 nan 8.250 nan 0.000 0.469 202 D N 0.909 121.328 120.400 0.032 0.000 2.339 202 D HA 0.086 4.726 4.640 -0.000 0.000 0.217 202 D C 0.135 176.464 176.300 0.048 0.000 1.050 202 D CA 0.176 54.204 54.000 0.047 0.000 0.856 202 D CB 0.384 41.228 40.800 0.074 0.000 0.922 202 D HN 0.188 nan 8.370 nan 0.000 0.518 203 I N 3.048 123.645 120.570 0.045 0.000 2.297 203 I HA 0.136 4.306 4.170 -0.000 0.000 0.291 203 I C 0.430 176.561 176.117 0.024 0.000 1.033 203 I CA -0.260 61.069 61.300 0.048 0.000 1.253 203 I CB 0.656 38.697 38.000 0.068 0.000 1.396 203 I HN -0.217 nan 8.210 nan 0.000 0.476 204 K N 4.569 124.975 120.400 0.011 0.000 2.426 204 K HA 0.755 5.075 4.320 -0.000 0.000 0.251 204 K C 0.139 176.718 176.600 -0.036 0.000 0.941 204 K CA -0.620 55.661 56.287 -0.010 0.000 0.808 204 K CB 2.485 34.973 32.500 -0.021 0.000 1.265 204 K HN 0.667 nan 8.250 nan 0.000 0.432 205 G N 1.732 110.497 108.800 -0.060 0.000 2.692 205 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.248 205 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.248 205 G C -0.339 174.517 174.900 -0.073 0.000 1.340 205 G CA 0.473 45.465 45.100 -0.179 0.000 0.896 205 G HN 0.962 nan 8.290 nan 0.000 0.570 206 Y N -1.742 118.564 120.300 0.010 0.000 2.721 206 Y HA 0.622 5.172 4.550 -0.000 0.000 0.251 206 Y C 1.273 177.179 175.900 0.009 0.000 1.136 206 Y CA 0.087 58.194 58.100 0.011 0.000 1.142 206 Y CB -0.030 38.435 38.460 0.009 0.000 1.212 206 Y HN 1.748 nan 8.280 nan 0.000 0.565 207 G N 0.640 109.420 108.800 -0.034 0.000 3.815 207 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.112 207 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.112 207 G C 0.966 175.832 174.900 -0.057 0.000 2.124 207 G CA 0.258 45.358 45.100 0.001 0.000 0.991 207 G HN 0.356 nan 8.290 nan 0.000 0.287 208 T N -0.543 113.946 114.554 -0.108 0.000 3.037 208 T HA 0.298 4.648 4.350 -0.000 0.000 0.252 208 T C 1.105 175.738 174.700 -0.113 0.000 1.073 208 T CA 1.123 63.170 62.100 -0.087 0.000 1.091 208 T CB 0.277 69.108 68.868 -0.062 0.000 0.935 208 T HN 0.502 nan 8.240 nan 0.000 0.488 209 Q N 1.355 121.042 119.800 -0.188 0.000 2.315 209 Q HA 0.096 4.436 4.340 -0.000 0.000 0.289 209 Q C 0.613 176.555 176.000 -0.098 0.000 1.044 209 Q CA 0.417 56.125 55.803 -0.160 0.000 0.920 209 Q CB 0.592 29.194 28.738 -0.227 0.000 1.214 209 Q HN 0.368 nan 8.270 nan 0.000 0.392 210 K N 3.763 124.122 120.400 -0.068 0.000 2.370 210 K HA 0.203 4.523 4.320 -0.000 0.000 0.194 210 K C 0.631 177.210 176.600 -0.035 0.000 1.070 210 K CA 0.201 56.462 56.287 -0.044 0.000 0.998 210 K CB 0.374 32.854 32.500 -0.033 0.000 0.911 210 K HN 0.672 nan 8.250 nan 0.000 0.533 211 I N 0.000 120.547 120.570 -0.039 0.000 2.984 211 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 211 I CA 0.000 61.283 61.300 -0.028 0.000 1.566 211 I CB 0.000 37.986 38.000 -0.023 0.000 1.214 211 I HN 0.000 nan 8.210 nan 0.000 0.494