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 2aaz_1_C DATA FIRST_RESID 13 DATA SEQUENCE RSNPDHEEYQ YLDLIRRIIN VGEVRPDRTG TGTVALFAPP SFRFSLADNT DATA SEQUENCE LPLLTTKRVF LRGVIAELLW FVSGCTDAKM LSSQGVGIWD GNGSKEFLEK DATA SEQUENCE VGLGHRREGD LGPVYGFQWR HFGAEYTDAD GDYKGKGVDQ LQRVIDTIKN DATA SEQUENCE NPTDRRIILS AWNPKDLPLM ALPPCHMFCQ FFVSLPPADS PGSKPKLSCL DATA SEQUENCE MYQRSCDLGL GVPFNIASYA LLTHMIALIT DTEPHEFILQ MGDAHVYRDH DATA SEQUENCE VEPLKTQLER EPRDFPKLKW ARSKEEIGDI DGFKVEDFVV EGYKPWGKID DATA SEQUENCE MKMSA 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 13 R HA 0.000 nan 4.340 nan 0.000 0.208 13 R C 0.000 176.305 176.300 0.008 0.000 0.893 13 R CA 0.000 56.073 56.100 -0.046 0.000 0.921 13 R CB 0.000 30.163 30.300 -0.227 0.000 0.687 14 S N 1.298 117.036 115.700 0.064 0.000 2.402 14 S HA -0.099 4.371 4.470 -0.000 0.000 0.229 14 S C 0.695 175.342 174.600 0.079 0.000 1.021 14 S CA 1.558 59.797 58.200 0.065 0.000 0.974 14 S CB -0.038 63.207 63.200 0.075 0.000 0.800 14 S HN 0.530 nan 8.310 nan 0.000 0.484 15 N N 0.180 118.961 118.700 0.136 0.000 2.725 15 N HA 0.416 5.156 4.740 -0.000 0.000 0.248 15 N C -2.559 173.093 175.510 0.236 0.000 1.402 15 N CA -1.865 51.281 53.050 0.160 0.000 0.766 15 N CB 1.358 39.953 38.487 0.180 0.000 1.223 15 N HN -0.014 nan 8.380 nan 0.000 0.515 16 P HA -0.059 nan 4.420 nan 0.000 0.218 16 P C 0.096 177.442 177.300 0.077 0.000 1.146 16 P CA 1.130 64.205 63.100 -0.043 0.000 0.813 16 P CB 0.341 31.996 31.700 -0.076 0.000 0.778 17 D N -3.065 117.407 120.400 0.121 0.000 2.340 17 D HA -0.051 4.589 4.640 -0.000 0.000 0.220 17 D C 0.619 177.010 176.300 0.151 0.000 1.039 17 D CA 0.279 54.342 54.000 0.105 0.000 0.866 17 D CB -0.605 40.223 40.800 0.045 0.000 0.913 17 D HN 0.281 nan 8.370 nan 0.000 0.523 18 H N 2.063 121.234 119.070 0.168 0.000 3.107 18 H HA -0.018 4.538 4.556 -0.000 0.000 0.301 18 H C 0.903 176.251 175.328 0.033 0.000 0.981 18 H CA 0.758 56.824 56.048 0.029 0.000 1.443 18 H CB 0.688 30.389 29.762 -0.103 0.000 1.479 18 H HN 0.098 nan 8.280 nan 0.000 0.564 19 E N 3.177 123.393 120.200 0.026 0.000 2.273 19 E HA -0.235 4.115 4.350 -0.000 0.000 0.198 19 E C 1.645 178.443 176.600 0.329 0.000 1.002 19 E CA 1.128 57.634 56.400 0.177 0.000 0.828 19 E CB 0.172 30.078 29.700 0.343 0.000 0.747 19 E HN 0.737 nan 8.360 nan 0.000 0.491 20 E N -0.013 120.472 120.200 0.474 0.000 2.268 20 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 20 E C 1.188 177.820 176.600 0.054 0.000 0.995 20 E CA 0.617 57.178 56.400 0.268 0.000 0.836 20 E CB -0.028 29.651 29.700 -0.036 0.000 0.763 20 E HN 0.431 nan 8.360 nan 0.000 0.491 21 Y N 0.753 121.119 120.300 0.110 0.000 2.403 21 Y HA -0.205 4.345 4.550 -0.000 0.000 0.291 21 Y C 2.327 178.203 175.900 -0.039 0.000 1.143 21 Y CA 1.116 59.233 58.100 0.028 0.000 1.257 21 Y CB 0.067 38.534 38.460 0.011 0.000 0.984 21 Y HN 0.154 nan 8.280 nan 0.000 0.550 22 Q N -0.973 118.815 119.800 -0.021 0.000 2.050 22 Q HA -0.270 4.070 4.340 -0.000 0.000 0.202 22 Q C 1.900 177.659 176.000 -0.402 0.000 0.980 22 Q CA 2.085 57.689 55.803 -0.332 0.000 0.840 22 Q CB -0.482 27.776 28.738 -0.800 0.000 0.898 22 Q HN 0.658 nan 8.270 nan 0.000 0.424 23 Y N 1.153 121.195 120.300 -0.431 0.000 2.163 23 Y HA -0.205 4.345 4.550 -0.000 0.000 0.288 23 Y C 1.832 177.782 175.900 0.083 0.000 1.136 23 Y CA 1.354 59.410 58.100 -0.074 0.000 1.147 23 Y CB -0.105 38.416 38.460 0.102 0.000 0.987 23 Y HN -0.008 nan 8.280 nan 0.000 0.509 24 L N -0.096 121.209 121.223 0.135 0.000 2.046 24 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 24 L C 2.085 178.969 176.870 0.024 0.000 1.077 24 L CA 1.532 56.409 54.840 0.061 0.000 0.747 24 L CB -0.664 41.489 42.059 0.158 0.000 0.896 24 L HN 0.206 nan 8.230 nan 0.000 0.432 25 D N 0.051 120.492 120.400 0.068 0.000 2.117 25 D HA -0.173 4.466 4.640 -0.000 0.000 0.197 25 D C 2.058 178.377 176.300 0.032 0.000 0.987 25 D CA 1.021 55.050 54.000 0.048 0.000 0.829 25 D CB -0.144 40.686 40.800 0.051 0.000 0.961 25 D HN 0.117 nan 8.370 nan 0.000 0.460 26 L N 0.784 122.041 121.223 0.057 0.000 2.046 26 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 26 L C 2.089 178.958 176.870 -0.002 0.000 1.077 26 L CA 1.307 56.196 54.840 0.082 0.000 0.747 26 L CB -0.511 41.700 42.059 0.253 0.000 0.896 26 L HN -0.000 nan 8.230 nan 0.000 0.432 27 I N -0.682 119.838 120.570 -0.085 0.000 2.226 27 I HA -0.317 3.852 4.170 -0.000 0.000 0.245 27 I C 2.741 178.834 176.117 -0.039 0.000 1.100 27 I CA 1.489 62.727 61.300 -0.104 0.000 1.374 27 I CB -0.372 37.510 38.000 -0.198 0.000 1.057 27 I HN 0.327 nan 8.210 nan 0.000 0.413 28 R N 1.084 121.569 120.500 -0.025 0.000 2.081 28 R HA -0.215 4.125 4.340 -0.000 0.000 0.235 28 R C 2.525 178.824 176.300 -0.001 0.000 1.131 28 R CA 1.612 57.708 56.100 -0.006 0.000 0.960 28 R CB -0.229 30.072 30.300 0.002 0.000 0.856 28 R HN 0.229 nan 8.270 nan 0.000 0.436 29 R N 0.485 120.987 120.500 0.004 0.000 2.073 29 R HA -0.106 4.234 4.340 -0.000 0.000 0.234 29 R C 2.271 178.576 176.300 0.008 0.000 1.134 29 R CA 1.800 57.905 56.100 0.008 0.000 0.952 29 R CB -0.301 30.009 30.300 0.016 0.000 0.850 29 R HN 0.289 nan 8.270 nan 0.000 0.433 30 I N 0.678 121.251 120.570 0.005 0.000 2.208 30 I HA -0.310 3.860 4.170 -0.000 0.000 0.245 30 I C 2.273 178.396 176.117 0.009 0.000 1.097 30 I CA 1.347 62.651 61.300 0.008 0.000 1.363 30 I CB -0.226 37.776 38.000 0.003 0.000 1.051 30 I HN 0.239 nan 8.210 nan 0.000 0.413 31 I N 0.656 121.230 120.570 0.007 0.000 2.226 31 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 31 I C 2.094 178.216 176.117 0.009 0.000 1.100 31 I CA 1.750 63.057 61.300 0.011 0.000 1.374 31 I CB -0.566 37.441 38.000 0.012 0.000 1.057 31 I HN 0.325 nan 8.210 nan 0.000 0.413 32 N N 0.233 118.937 118.700 0.006 0.000 2.092 32 N HA -0.124 4.615 4.740 -0.000 0.000 0.189 32 N C 1.437 176.951 175.510 0.006 0.000 1.040 32 N CA 1.659 54.712 53.050 0.005 0.000 0.845 32 N CB 0.144 38.633 38.487 0.003 0.000 1.017 32 N HN 0.246 nan 8.380 nan 0.000 0.426 33 V N -2.482 117.437 119.914 0.008 0.000 3.380 33 V HA 0.454 4.574 4.120 -0.000 0.000 0.307 33 V C 0.773 176.875 176.094 0.012 0.000 1.434 33 V CA -0.579 61.726 62.300 0.009 0.000 1.075 33 V CB 0.004 31.833 31.823 0.009 0.000 0.954 33 V HN 0.076 nan 8.190 nan 0.000 0.444 34 G N 0.837 109.644 108.800 0.013 0.000 2.636 34 G HA2 0.319 4.279 3.960 -0.000 0.000 0.246 34 G HA3 0.319 4.279 3.960 -0.000 0.000 0.246 34 G C -0.348 174.559 174.900 0.012 0.000 1.216 34 G CA -0.173 44.936 45.100 0.016 0.000 0.854 34 G HN 0.604 nan 8.290 nan 0.000 0.572 35 E N 0.120 120.328 120.200 0.012 0.000 2.174 35 E HA 0.324 4.674 4.350 -0.000 0.000 0.282 35 E C -0.349 176.247 176.600 -0.007 0.000 0.992 35 E CA -0.707 55.695 56.400 0.003 0.000 0.803 35 E CB 1.204 30.907 29.700 0.005 0.000 1.090 35 E HN 0.136 nan 8.360 nan 0.000 0.396 36 V N 5.722 125.630 119.914 -0.010 0.000 2.479 36 V HA 0.202 4.322 4.120 -0.000 0.000 0.281 36 V C 0.269 176.348 176.094 -0.026 0.000 1.031 36 V CA 0.370 62.660 62.300 -0.018 0.000 1.038 36 V CB 0.322 32.138 31.823 -0.011 0.000 0.981 36 V HN 0.700 nan 8.190 nan 0.000 0.478 37 R N 4.649 125.123 120.500 -0.043 0.000 2.808 37 R HA 0.579 4.919 4.340 -0.000 0.000 0.272 37 R C -2.903 173.362 176.300 -0.059 0.000 0.995 37 R CA -1.792 54.278 56.100 -0.050 0.000 0.917 37 R CB 1.977 32.239 30.300 -0.063 0.000 1.217 37 R HN 0.385 nan 8.270 nan 0.000 0.471 38 P HA 0.214 nan 4.420 nan 0.000 0.278 38 P C -1.349 175.920 177.300 -0.051 0.000 1.258 38 P CA -0.328 62.752 63.100 -0.034 0.000 0.811 38 P CB 0.706 32.394 31.700 -0.020 0.000 1.063 39 D N -1.141 119.240 120.400 -0.032 0.000 2.643 39 D HA 0.137 4.777 4.640 -0.000 0.000 0.283 39 D C 0.584 176.895 176.300 0.019 0.000 1.242 39 D CA -0.736 53.243 54.000 -0.035 0.000 0.863 39 D CB 0.928 41.672 40.800 -0.094 0.000 1.382 39 D HN 0.212 nan 8.370 nan 0.000 0.444 40 R N -0.378 120.145 120.500 0.038 0.000 2.103 40 R HA -0.174 4.166 4.340 -0.000 0.000 0.242 40 R C 1.926 178.284 176.300 0.096 0.000 1.142 40 R CA 2.804 58.948 56.100 0.073 0.000 0.960 40 R CB -0.696 29.665 30.300 0.101 0.000 0.858 40 R HN 0.678 nan 8.270 nan 0.000 0.439 41 T N -3.599 111.028 114.554 0.121 0.000 2.951 41 T HA 0.074 4.424 4.350 -0.000 0.000 0.268 41 T C 1.516 176.270 174.700 0.090 0.000 1.073 41 T CA 1.197 63.371 62.100 0.122 0.000 1.134 41 T CB -0.007 68.945 68.868 0.139 0.000 0.884 41 T HN 0.528 nan 8.240 nan 0.000 0.479 42 G N 0.539 109.387 108.800 0.079 0.000 2.195 42 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.246 42 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.246 42 G C 1.117 176.051 174.900 0.057 0.000 0.984 42 G CA 1.015 46.148 45.100 0.055 0.000 0.633 42 G HN 1.058 nan 8.290 nan 0.000 0.525 43 T N -1.249 113.358 114.554 0.090 0.000 3.035 43 T HA 0.480 4.830 4.350 -0.000 0.000 0.259 43 T C 1.855 176.606 174.700 0.084 0.000 1.078 43 T CA 1.588 63.742 62.100 0.090 0.000 1.132 43 T CB 0.330 69.264 68.868 0.110 0.000 0.900 43 T HN 2.416 nan 8.240 nan 0.000 0.480 44 G N 0.570 109.412 108.800 0.069 0.000 2.712 44 G HA2 0.267 4.227 3.960 -0.000 0.000 0.686 44 G HA3 0.267 4.227 3.960 -0.000 0.000 0.686 44 G C -0.301 174.553 174.900 -0.076 0.000 1.321 44 G CA -0.199 44.896 45.100 -0.009 0.000 0.813 44 G HN 1.468 nan 8.290 nan 0.000 0.599 45 T N -3.182 111.283 114.554 -0.149 0.000 2.787 45 T HA 0.837 5.187 4.350 -0.000 0.000 0.297 45 T C -0.859 173.780 174.700 -0.101 0.000 1.221 45 T CA -0.026 61.949 62.100 -0.207 0.000 1.006 45 T CB 1.935 70.545 68.868 -0.429 0.000 1.328 45 T HN 2.240 nan 8.240 nan 0.000 0.509 46 V N 0.389 120.267 119.914 -0.060 0.000 2.540 46 V HA 0.896 5.016 4.120 -0.000 0.000 0.302 46 V C -0.526 175.573 176.094 0.008 0.000 1.035 46 V CA -0.033 62.256 62.300 -0.018 0.000 0.873 46 V CB 0.665 32.488 31.823 -0.000 0.000 0.992 46 V HN 1.603 nan 8.190 nan 0.000 0.428 47 A N 6.420 129.251 122.820 0.019 0.000 2.566 47 A HA 0.949 5.269 4.320 -0.000 0.000 0.292 47 A C -1.790 175.829 177.584 0.058 0.000 1.112 47 A CA -0.733 51.337 52.037 0.055 0.000 0.707 47 A CB 1.897 20.944 19.000 0.079 0.000 1.302 47 A HN 0.893 nan 8.150 nan 0.000 0.409 48 L N 0.374 121.644 121.223 0.077 0.000 2.388 48 L HA 0.590 4.930 4.340 -0.000 0.000 0.264 48 L C -1.330 175.632 176.870 0.154 0.000 0.998 48 L CA -0.492 54.401 54.840 0.088 0.000 0.817 48 L CB 2.209 44.293 42.059 0.043 0.000 1.338 48 L HN 0.759 nan 8.230 nan 0.000 0.414 49 F N 2.682 122.631 119.950 -0.002 0.000 2.421 49 F HA 0.631 5.158 4.527 -0.000 0.000 0.337 49 F C 0.740 176.537 175.800 -0.006 0.000 1.105 49 F CA -0.392 57.608 58.000 0.001 0.000 1.049 49 F CB 1.522 40.529 39.000 0.011 0.000 1.139 49 F HN 0.662 nan 8.300 nan 0.000 0.479 50 A N 4.913 127.285 122.820 -0.747 0.000 2.466 50 A HA -0.146 4.174 4.320 -0.000 0.000 0.295 50 A C -2.430 174.974 177.584 -0.300 0.000 1.465 50 A CA 0.361 52.006 52.037 -0.652 0.000 0.744 50 A CB -2.568 15.901 19.000 -0.884 0.000 1.098 50 A HN 0.535 nan 8.150 nan 0.000 0.402 51 P HA 0.461 nan 4.420 nan 0.000 0.276 51 P C -2.556 174.663 177.300 -0.135 0.000 1.261 51 P CA -1.535 61.488 63.100 -0.130 0.000 0.800 51 P CB -0.217 31.424 31.700 -0.099 0.000 1.066 52 P HA -0.024 nan 4.420 nan 0.000 0.265 52 P C 0.363 177.620 177.300 -0.071 0.000 1.187 52 P CA 0.463 63.532 63.100 -0.052 0.000 0.766 52 P CB 0.062 31.762 31.700 -0.000 0.000 0.820 53 S N 2.396 118.040 115.700 -0.094 0.000 2.593 53 S HA 0.356 4.826 4.470 -0.000 0.000 0.269 53 S C -0.163 174.459 174.600 0.037 0.000 1.334 53 S CA -0.438 57.678 58.200 -0.139 0.000 1.015 53 S CB 0.035 63.142 63.200 -0.156 0.000 0.912 53 S HN 0.112 nan 8.310 nan 0.000 0.541 54 F N 0.994 120.815 119.950 -0.214 0.000 2.397 54 F HA 0.555 5.081 4.527 -0.000 0.000 0.331 54 F C 1.072 176.596 175.800 -0.459 0.000 1.090 54 F CA -1.291 56.517 58.000 -0.318 0.000 1.065 54 F CB 1.206 40.090 39.000 -0.194 0.000 1.184 54 F HN 0.579 nan 8.300 nan 0.000 0.499 55 R N 2.559 122.801 120.500 -0.431 0.000 2.575 55 R HA 0.588 4.928 4.340 -0.000 0.000 0.293 55 R C -1.893 174.066 176.300 -0.567 0.000 0.983 55 R CA -0.662 55.208 56.100 -0.382 0.000 0.887 55 R CB 1.980 32.145 30.300 -0.224 0.000 1.184 55 R HN 0.342 nan 8.270 nan 0.000 0.445 56 F N 0.287 120.247 119.950 0.017 0.000 2.529 56 F HA 0.294 4.821 4.527 -0.000 0.000 0.320 56 F C 0.565 176.391 175.800 0.042 0.000 1.118 56 F CA -0.757 57.291 58.000 0.080 0.000 0.915 56 F CB 2.337 41.432 39.000 0.157 0.000 1.161 56 F HN 0.329 nan 8.300 nan 0.000 0.445 57 S N 3.372 119.187 115.700 0.191 0.000 2.548 57 S HA 0.435 4.904 4.470 -0.000 0.000 0.277 57 S C 0.382 175.051 174.600 0.114 0.000 1.315 57 S CA -0.417 57.827 58.200 0.072 0.000 1.050 57 S CB 0.370 63.599 63.200 0.048 0.000 0.918 57 S HN 0.704 nan 8.310 nan 0.000 0.497 58 L N 3.658 124.920 121.223 0.065 0.000 2.857 58 L HA 0.384 4.724 4.340 -0.000 0.000 0.249 58 L C 1.105 178.046 176.870 0.117 0.000 1.172 58 L CA -0.413 54.477 54.840 0.083 0.000 0.980 58 L CB -0.428 41.601 42.059 -0.050 0.000 1.299 58 L HN 0.688 nan 8.230 nan 0.000 0.535 59 A N -0.201 122.686 122.820 0.111 0.000 2.366 59 A HA 0.183 4.503 4.320 -0.000 0.000 0.249 59 A C 0.540 178.198 177.584 0.123 0.000 1.084 59 A CA -0.048 52.069 52.037 0.135 0.000 0.794 59 A CB 0.065 19.150 19.000 0.142 0.000 1.034 59 A HN 0.520 nan 8.150 nan 0.000 0.491 60 D N 0.098 120.565 120.400 0.111 0.000 2.772 60 D HA -0.217 4.423 4.640 -0.000 0.000 0.233 60 D C 0.157 176.501 176.300 0.074 0.000 1.143 60 D CA 1.463 55.513 54.000 0.083 0.000 0.700 60 D CB -1.688 39.153 40.800 0.069 0.000 1.076 60 D HN 0.826 nan 8.370 nan 0.000 0.430 61 N N -2.151 116.613 118.700 0.107 0.000 2.708 61 N HA -0.205 4.535 4.740 -0.000 0.000 0.251 61 N C -0.503 175.007 175.510 -0.000 0.000 1.123 61 N CA 1.513 54.594 53.050 0.053 0.000 0.739 61 N CB -1.292 37.161 38.487 -0.056 0.000 1.113 61 N HN 0.311 nan 8.380 nan 0.000 0.561 62 T N 0.808 115.420 114.554 0.098 0.000 2.901 62 T HA 0.365 4.715 4.350 -0.000 0.000 0.301 62 T C 0.166 174.888 174.700 0.037 0.000 1.012 62 T CA -0.226 61.914 62.100 0.067 0.000 1.135 62 T CB 1.197 70.138 68.868 0.121 0.000 0.936 62 T HN 0.218 nan 8.240 nan 0.000 0.539 63 L N 6.665 127.821 121.223 -0.111 0.000 2.342 63 L HA 0.452 4.792 4.340 -0.000 0.000 0.276 63 L C -2.371 174.191 176.870 -0.513 0.000 0.997 63 L CA -2.328 52.365 54.840 -0.245 0.000 0.838 63 L CB 1.637 43.510 42.059 -0.311 0.000 1.224 63 L HN 0.292 nan 8.230 nan 0.000 0.416 64 P HA 0.063 nan 4.420 nan 0.000 0.235 64 P C -0.657 176.002 177.300 -1.068 0.000 1.765 64 P CA -0.210 61.952 63.100 -1.563 0.000 1.034 64 P CB 0.133 31.067 31.700 -1.277 0.000 1.984 65 L N 3.270 124.055 121.223 -0.730 0.000 2.261 65 L HA 0.216 4.556 4.340 -0.000 0.000 0.289 65 L C 0.230 177.077 176.870 -0.038 0.000 1.059 65 L CA -0.708 53.877 54.840 -0.424 0.000 0.816 65 L CB 0.243 41.960 42.059 -0.569 0.000 1.191 65 L HN 0.091 nan 8.230 nan 0.000 0.431 66 L N 4.428 125.644 121.223 -0.012 0.000 2.593 66 L HA 0.009 4.349 4.340 -0.000 0.000 0.287 66 L C 1.332 178.385 176.870 0.304 0.000 1.243 66 L CA 0.726 55.666 54.840 0.168 0.000 0.890 66 L CB 0.188 42.199 42.059 -0.081 0.000 1.134 66 L HN 0.840 nan 8.230 nan 0.000 0.502 67 T N -4.457 110.262 114.554 0.274 0.000 3.001 67 T HA -0.037 4.313 4.350 -0.000 0.000 0.251 67 T C 1.374 176.205 174.700 0.219 0.000 1.040 67 T CA 0.346 62.574 62.100 0.212 0.000 0.985 67 T CB -0.059 68.885 68.868 0.127 0.000 1.011 67 T HN 0.723 nan 8.240 nan 0.000 0.509 68 T N 0.401 115.059 114.554 0.174 0.000 3.163 68 T HA 0.191 4.541 4.350 -0.000 0.000 0.260 68 T C 0.378 175.175 174.700 0.162 0.000 1.156 68 T CA -0.024 62.182 62.100 0.176 0.000 1.072 68 T CB -0.614 68.274 68.868 0.034 0.000 0.937 68 T HN 0.830 nan 8.240 nan 0.000 0.528 69 K N -0.325 120.175 120.400 0.168 0.000 2.587 69 K HA 0.391 4.711 4.320 -0.000 0.000 0.276 69 K C -1.333 175.350 176.600 0.138 0.000 0.956 69 K CA -1.169 55.202 56.287 0.139 0.000 0.857 69 K CB 1.429 33.992 32.500 0.105 0.000 1.431 69 K HN -0.068 nan 8.250 nan 0.000 0.420 70 R N 2.432 122.998 120.500 0.110 0.000 2.316 70 R HA 0.214 4.553 4.340 -0.000 0.000 0.314 70 R C -0.955 175.450 176.300 0.176 0.000 1.069 70 R CA -0.359 55.815 56.100 0.124 0.000 0.959 70 R CB 0.654 30.993 30.300 0.065 0.000 0.987 70 R HN 0.456 nan 8.270 nan 0.000 0.446 71 V N 6.714 126.776 119.914 0.246 0.000 2.481 71 V HA 0.135 4.255 4.120 -0.000 0.000 0.286 71 V C 0.305 176.484 176.094 0.143 0.000 1.042 71 V CA -0.531 61.852 62.300 0.139 0.000 0.928 71 V CB 1.383 33.191 31.823 -0.026 0.000 0.986 71 V HN 0.717 nan 8.190 nan 0.000 0.462 72 F N 5.057 124.983 119.950 -0.040 0.000 2.670 72 F HA 0.049 4.576 4.527 -0.000 0.000 0.345 72 F C 1.331 176.967 175.800 -0.273 0.000 1.303 72 F CA -0.486 57.480 58.000 -0.057 0.000 1.172 72 F CB 0.299 39.378 39.000 0.130 0.000 1.602 72 F HN 0.601 nan 8.300 nan 0.000 0.679 73 L N 4.214 125.345 121.223 -0.154 0.000 1.990 73 L HA -0.252 4.088 4.340 -0.000 0.000 0.213 73 L C 2.604 179.174 176.870 -0.500 0.000 1.072 73 L CA 2.061 56.669 54.840 -0.387 0.000 0.755 73 L CB -0.730 41.154 42.059 -0.292 0.000 0.889 73 L HN 0.590 nan 8.230 nan 0.000 0.432 74 R N -0.781 119.467 120.500 -0.421 0.000 2.105 74 R HA -0.153 4.187 4.340 -0.000 0.000 0.239 74 R C 2.165 177.973 176.300 -0.820 0.000 1.135 74 R CA 1.525 57.331 56.100 -0.490 0.000 0.967 74 R CB -0.815 29.361 30.300 -0.207 0.000 0.861 74 R HN 0.591 nan 8.270 nan 0.000 0.442 75 G N -0.295 107.555 108.800 -1.583 0.000 2.408 75 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.217 75 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.217 75 G C 1.366 175.953 174.900 -0.523 0.000 1.150 75 G CA 0.816 45.197 45.100 -1.199 0.000 0.776 75 G HN 0.224 nan 8.290 nan 0.000 0.542 76 V N 1.272 120.787 119.914 -0.665 0.000 2.261 76 V HA -0.158 3.962 4.120 -0.000 0.000 0.246 76 V C 2.792 178.622 176.094 -0.441 0.000 1.047 76 V CA 1.628 63.596 62.300 -0.553 0.000 1.015 76 V CB -0.459 30.915 31.823 -0.749 0.000 0.642 76 V HN 0.387 nan 8.190 nan 0.000 0.446 77 I N 0.546 120.800 120.570 -0.528 0.000 2.163 77 I HA -0.271 3.899 4.170 -0.000 0.000 0.243 77 I C 2.723 178.591 176.117 -0.416 0.000 1.085 77 I CA 1.629 62.575 61.300 -0.590 0.000 1.347 77 I CB -0.710 36.847 38.000 -0.738 0.000 1.044 77 I HN 0.296 nan 8.210 nan 0.000 0.408 78 A N 0.394 123.000 122.820 -0.356 0.000 1.883 78 A HA -0.301 4.019 4.320 -0.000 0.000 0.217 78 A C 2.350 179.809 177.584 -0.209 0.000 1.186 78 A CA 2.168 54.060 52.037 -0.241 0.000 0.624 78 A CB -0.794 18.058 19.000 -0.246 0.000 0.822 78 A HN 0.533 nan 8.150 nan 0.000 0.444 79 E N -0.675 119.361 120.200 -0.272 0.000 2.085 79 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 79 E C 1.924 178.203 176.600 -0.535 0.000 0.994 79 E CA 1.475 57.675 56.400 -0.335 0.000 0.801 79 E CB -0.208 29.333 29.700 -0.264 0.000 0.743 79 E HN 0.447 nan 8.360 nan 0.000 0.453 80 L N 0.995 121.990 121.223 -0.380 0.000 2.017 80 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 80 L C 2.191 179.049 176.870 -0.020 0.000 1.073 80 L CA 1.578 56.302 54.840 -0.194 0.000 0.745 80 L CB -0.446 41.533 42.059 -0.134 0.000 0.894 80 L HN 0.224 nan 8.230 nan 0.000 0.432 81 L N -2.089 119.119 121.223 -0.026 0.000 2.201 81 L HA -0.210 4.130 4.340 -0.000 0.000 0.212 81 L C 2.328 179.293 176.870 0.158 0.000 1.105 81 L CA 1.193 56.087 54.840 0.090 0.000 0.775 81 L CB -0.719 41.393 42.059 0.089 0.000 0.913 81 L HN 0.525 nan 8.230 nan 0.000 0.440 82 W N 0.728 121.957 121.300 -0.119 0.000 2.409 82 W HA -0.162 4.498 4.660 -0.000 0.000 0.299 82 W C 2.205 178.731 176.519 0.013 0.000 1.203 82 W CA 1.055 58.349 57.345 -0.086 0.000 1.298 82 W CB -0.301 29.043 29.460 -0.193 0.000 1.127 82 W HN -0.037 nan 8.180 nan 0.000 0.528 83 F N 0.499 120.431 119.950 -0.031 0.000 2.069 83 F HA -0.227 4.300 4.527 -0.000 0.000 0.298 83 F C 2.466 178.191 175.800 -0.125 0.000 1.113 83 F CA 1.641 59.430 58.000 -0.353 0.000 1.214 83 F CB -1.617 37.044 39.000 -0.565 0.000 0.978 83 F HN -0.314 nan 8.300 nan 0.000 0.474 84 V N 0.388 120.491 119.914 0.314 0.000 2.380 84 V HA -0.321 3.799 4.120 -0.000 0.000 0.251 84 V C 2.439 178.644 176.094 0.184 0.000 1.063 84 V CA 2.167 64.651 62.300 0.307 0.000 1.055 84 V CB -1.349 30.621 31.823 0.246 0.000 0.657 84 V HN 0.531 nan 8.190 nan 0.000 0.455 85 S N -0.097 115.682 115.700 0.131 0.000 2.507 85 S HA 0.102 4.572 4.470 -0.000 0.000 0.235 85 S C 1.763 176.420 174.600 0.094 0.000 0.988 85 S CA 1.041 59.308 58.200 0.112 0.000 0.944 85 S CB 0.069 63.340 63.200 0.118 0.000 0.762 85 S HN 1.304 nan 8.310 nan 0.000 0.526 86 G N 0.107 108.928 108.800 0.035 0.000 2.179 86 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.260 86 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.260 86 G C 0.323 175.242 174.900 0.032 0.000 0.977 86 G CA 0.009 45.144 45.100 0.059 0.000 0.641 86 G HN 0.919 nan 8.290 nan 0.000 0.533 87 C N 1.692 120.909 119.300 -0.138 0.000 2.644 87 C HA 0.675 5.135 4.460 -0.000 0.000 0.417 87 C C 1.933 176.621 174.990 -0.502 0.000 1.304 87 C CA 1.216 60.135 59.018 -0.166 0.000 2.035 87 C CB 0.503 28.207 27.740 -0.059 0.000 2.673 87 C HN 0.989 nan 8.230 nan 0.000 0.602 88 T N -0.285 114.201 114.554 -0.114 0.000 3.170 88 T HA 0.186 4.536 4.350 -0.000 0.000 0.288 88 T C -0.351 174.505 174.700 0.262 0.000 0.992 88 T CA -0.145 61.896 62.100 -0.099 0.000 0.909 88 T CB -0.273 68.563 68.868 -0.052 0.000 1.133 88 T HN 0.728 nan 8.240 nan 0.000 0.530 89 D N 1.508 122.158 120.400 0.418 0.000 2.359 89 D HA 0.596 5.236 4.640 -0.000 0.000 0.230 89 D C 1.273 177.838 176.300 0.440 0.000 1.118 89 D CA -0.378 53.847 54.000 0.375 0.000 0.844 89 D CB 1.485 42.445 40.800 0.268 0.000 1.059 89 D HN 0.201 nan 8.370 nan 0.000 0.493 90 A N 5.129 128.112 122.820 0.271 0.000 2.070 90 A HA -0.147 4.173 4.320 -0.000 0.000 0.220 90 A C 1.916 179.482 177.584 -0.030 0.000 1.159 90 A CA 0.925 52.976 52.037 0.024 0.000 0.656 90 A CB -0.186 18.866 19.000 0.086 0.000 0.800 90 A HN 0.452 nan 8.150 nan 0.000 0.453 91 K N -0.508 119.925 120.400 0.055 0.000 2.280 91 K HA -0.045 4.275 4.320 -0.000 0.000 0.202 91 K C 1.559 178.167 176.600 0.013 0.000 1.047 91 K CA 0.816 57.123 56.287 0.033 0.000 0.942 91 K CB -0.372 32.163 32.500 0.058 0.000 0.739 91 K HN 0.445 nan 8.250 nan 0.000 0.457 92 M N 0.144 119.766 119.600 0.036 0.000 2.374 92 M HA -0.023 4.457 4.480 -0.000 0.000 0.264 92 M C 2.012 178.248 176.300 -0.106 0.000 1.067 92 M CA 1.103 56.424 55.300 0.035 0.000 1.103 92 M CB -0.645 32.079 32.600 0.207 0.000 1.402 92 M HN 0.055 nan 8.290 nan 0.000 0.444 93 L N -0.665 120.399 121.223 -0.266 0.000 2.200 93 L HA -0.047 4.293 4.340 -0.000 0.000 0.200 93 L C 2.563 179.354 176.870 -0.131 0.000 1.072 93 L CA 0.946 55.607 54.840 -0.298 0.000 0.787 93 L CB -0.659 41.097 42.059 -0.504 0.000 0.957 93 L HN 0.309 nan 8.230 nan 0.000 0.459 94 S N -0.343 115.303 115.700 -0.091 0.000 2.419 94 S HA -0.168 4.302 4.470 -0.000 0.000 0.233 94 S C 2.089 176.683 174.600 -0.011 0.000 1.016 94 S CA 1.181 59.362 58.200 -0.032 0.000 0.974 94 S CB -0.618 62.574 63.200 -0.015 0.000 0.786 94 S HN 0.506 nan 8.310 nan 0.000 0.492 95 S N 2.294 117.987 115.700 -0.011 0.000 2.447 95 S HA -0.135 4.335 4.470 -0.000 0.000 0.233 95 S C 1.728 176.333 174.600 0.008 0.000 1.006 95 S CA 0.658 58.861 58.200 0.006 0.000 0.957 95 S CB -0.706 62.503 63.200 0.015 0.000 0.773 95 S HN 0.897 nan 8.310 nan 0.000 0.507 96 Q N 0.264 120.063 119.800 -0.003 0.000 2.189 96 Q HA 0.520 4.860 4.340 -0.000 0.000 0.221 96 Q C 0.952 176.970 176.000 0.030 0.000 0.848 96 Q CA 0.063 55.870 55.803 0.008 0.000 1.007 96 Q CB -0.109 28.624 28.738 -0.007 0.000 1.116 96 Q HN 0.550 nan 8.270 nan 0.000 0.481 97 G N 0.320 109.142 108.800 0.037 0.000 2.137 97 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.237 97 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.237 97 G C -0.192 174.800 174.900 0.152 0.000 1.002 97 G CA 0.125 45.272 45.100 0.078 0.000 0.702 97 G HN 0.293 nan 8.290 nan 0.000 0.515 98 V N 0.307 120.275 119.914 0.090 0.000 2.326 98 V HA 0.688 4.808 4.120 -0.000 0.000 0.281 98 V C 1.066 177.179 176.094 0.031 0.000 1.015 98 V CA 0.278 62.652 62.300 0.124 0.000 0.823 98 V CB 1.365 33.164 31.823 -0.039 0.000 1.009 98 V HN 0.661 nan 8.190 nan 0.000 0.436 99 G N 3.571 112.403 108.800 0.053 0.000 3.605 99 G HA2 0.136 4.096 3.960 -0.000 0.000 0.277 99 G HA3 0.136 4.096 3.960 -0.000 0.000 0.277 99 G C 1.100 175.956 174.900 -0.074 0.000 1.093 99 G CA 0.134 45.225 45.100 -0.015 0.000 0.821 99 G HN 0.840 nan 8.290 nan 0.000 0.532 100 I N -4.294 116.204 120.570 -0.120 0.000 2.423 100 I HA -0.010 4.160 4.170 -0.000 0.000 0.254 100 I C 1.721 177.558 176.117 -0.467 0.000 1.151 100 I CA 0.843 61.949 61.300 -0.323 0.000 1.421 100 I CB -0.066 37.668 38.000 -0.444 0.000 1.079 100 I HN 0.197 nan 8.210 nan 0.000 0.431 101 W N 1.508 122.717 121.300 -0.153 0.000 3.239 101 W HA 0.170 4.830 4.660 -0.000 0.000 0.348 101 W C 1.484 177.946 176.519 -0.095 0.000 1.183 101 W CA -0.435 56.841 57.345 -0.115 0.000 1.819 101 W CB 0.117 29.498 29.460 -0.132 0.000 1.091 101 W HN 0.061 nan 8.180 nan 0.000 0.629 102 D N -0.310 120.114 120.400 0.040 0.000 2.144 102 D HA -0.132 4.508 4.640 -0.000 0.000 0.199 102 D C 2.399 178.704 176.300 0.009 0.000 0.984 102 D CA 1.741 55.759 54.000 0.030 0.000 0.834 102 D CB -0.819 39.977 40.800 -0.006 0.000 0.955 102 D HN 0.227 nan 8.370 nan 0.000 0.465 103 G N 0.670 109.432 108.800 -0.063 0.000 2.446 103 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.217 103 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.217 103 G C 1.437 176.230 174.900 -0.179 0.000 1.168 103 G CA 0.683 45.713 45.100 -0.116 0.000 0.771 103 G HN 0.281 nan 8.290 nan 0.000 0.551 104 N N 0.173 118.759 118.700 -0.188 0.000 2.398 104 N HA 0.180 4.920 4.740 -0.000 0.000 0.188 104 N C 1.826 177.403 175.510 0.112 0.000 1.122 104 N CA 0.595 53.443 53.050 -0.335 0.000 0.866 104 N CB 0.375 38.749 38.487 -0.189 0.000 0.970 104 N HN 0.299 nan 8.380 nan 0.000 0.462 105 G N -0.269 108.628 108.800 0.162 0.000 3.126 105 G HA2 -0.009 3.950 3.960 -0.000 0.000 0.224 105 G HA3 -0.009 3.950 3.960 -0.000 0.000 0.224 105 G C 0.316 175.304 174.900 0.147 0.000 1.142 105 G CA -0.290 44.918 45.100 0.181 0.000 0.759 105 G HN 0.307 nan 8.290 nan 0.000 0.550 106 S N -0.141 115.644 115.700 0.142 0.000 2.579 106 S HA 0.243 4.713 4.470 -0.000 0.000 0.275 106 S C 1.314 175.993 174.600 0.131 0.000 1.345 106 S CA -0.139 58.132 58.200 0.117 0.000 1.031 106 S CB 1.988 65.251 63.200 0.103 0.000 0.892 106 S HN 0.041 nan 8.310 nan 0.000 0.529 107 K N 1.646 122.097 120.400 0.085 0.000 2.032 107 K HA -0.093 4.227 4.320 -0.000 0.000 0.209 107 K C 2.662 179.301 176.600 0.065 0.000 1.048 107 K CA 2.246 58.570 56.287 0.061 0.000 0.927 107 K CB -1.202 31.321 32.500 0.039 0.000 0.712 107 K HN 0.878 nan 8.250 nan 0.000 0.441 108 E N -0.068 120.180 120.200 0.079 0.000 2.085 108 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 108 E C 1.938 178.590 176.600 0.087 0.000 0.994 108 E CA 1.658 58.100 56.400 0.071 0.000 0.801 108 E CB -1.021 28.725 29.700 0.078 0.000 0.743 108 E HN 0.467 nan 8.360 nan 0.000 0.453 109 F N 0.561 120.521 119.950 0.017 0.000 2.128 109 F HA 0.056 4.583 4.527 -0.000 0.000 0.295 109 F C 2.286 178.095 175.800 0.016 0.000 1.100 109 F CA 1.406 59.420 58.000 0.023 0.000 1.260 109 F CB -0.124 38.900 39.000 0.040 0.000 1.009 109 F HN 0.146 nan 8.300 nan 0.000 0.476 110 L N 0.124 121.409 121.223 0.103 0.000 2.012 110 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 110 L C 2.374 179.171 176.870 -0.121 0.000 1.073 110 L CA 1.918 56.749 54.840 -0.015 0.000 0.748 110 L CB -0.873 41.200 42.059 0.025 0.000 0.891 110 L HN 0.180 nan 8.230 nan 0.000 0.431 111 E N -0.034 120.118 120.200 -0.080 0.000 2.153 111 E HA -0.264 4.086 4.350 -0.000 0.000 0.194 111 E C 2.141 178.670 176.600 -0.118 0.000 0.988 111 E CA 0.975 57.329 56.400 -0.076 0.000 0.811 111 E CB -0.046 29.632 29.700 -0.037 0.000 0.746 111 E HN 0.352 nan 8.360 nan 0.000 0.466 112 K N 1.246 121.537 120.400 -0.181 0.000 2.097 112 K HA -0.110 4.210 4.320 -0.000 0.000 0.206 112 K C 1.695 178.125 176.600 -0.282 0.000 1.049 112 K CA 1.402 57.552 56.287 -0.228 0.000 0.933 112 K CB 0.199 32.526 32.500 -0.289 0.000 0.717 112 K HN 0.123 nan 8.250 nan 0.000 0.442 113 V N -2.482 117.204 119.914 -0.379 0.000 3.331 113 V HA 0.392 4.512 4.120 -0.000 0.000 0.332 113 V C 0.638 176.641 176.094 -0.151 0.000 1.341 113 V CA 0.129 62.254 62.300 -0.292 0.000 1.218 113 V CB -0.272 31.328 31.823 -0.372 0.000 1.152 113 V HN 0.380 nan 8.190 nan 0.000 0.445 114 G N 1.222 109.954 108.800 -0.114 0.000 2.147 114 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.244 114 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.244 114 G C 0.065 174.956 174.900 -0.016 0.000 1.005 114 G CA 0.451 45.522 45.100 -0.047 0.000 0.713 114 G HN 0.636 nan 8.290 nan 0.000 0.515 115 L N 0.578 121.754 121.223 -0.079 0.000 3.141 115 L HA 0.417 4.757 4.340 -0.000 0.000 0.263 115 L C 2.076 178.795 176.870 -0.251 0.000 1.312 115 L CA 0.168 54.904 54.840 -0.174 0.000 1.012 115 L CB 0.381 42.335 42.059 -0.176 0.000 1.408 115 L HN 0.188 nan 8.230 nan 0.000 0.559 116 G N -0.489 108.251 108.800 -0.100 0.000 2.509 116 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.218 116 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.218 116 G C 1.226 176.096 174.900 -0.050 0.000 1.124 116 G CA 0.751 45.815 45.100 -0.061 0.000 0.776 116 G HN 0.752 nan 8.290 nan 0.000 0.547 117 H N -1.035 118.038 119.070 0.004 0.000 2.555 117 H HA 0.314 4.870 4.556 -0.000 0.000 0.269 117 H C 1.226 176.565 175.328 0.017 0.000 0.988 117 H CA -0.087 55.965 56.048 0.007 0.000 1.178 117 H CB 0.076 29.840 29.762 0.003 0.000 1.373 117 H HN 0.094 nan 8.280 nan 0.000 0.588 118 R N 1.778 122.075 120.500 -0.338 0.000 2.536 118 R HA 0.285 4.625 4.340 -0.000 0.000 0.279 118 R C 0.130 176.400 176.300 -0.050 0.000 1.001 118 R CA -0.902 55.098 56.100 -0.165 0.000 1.027 118 R CB 1.470 31.634 30.300 -0.227 0.000 1.096 118 R HN 0.475 nan 8.270 nan 0.000 0.502 119 R N 0.515 121.017 120.500 0.003 0.000 2.615 119 R HA 0.114 4.454 4.340 -0.000 0.000 0.270 119 R C -0.153 176.165 176.300 0.030 0.000 1.081 119 R CA -0.527 55.586 56.100 0.021 0.000 1.154 119 R CB 0.629 30.949 30.300 0.033 0.000 1.063 119 R HN 0.534 nan 8.270 nan 0.000 0.519 120 E N 0.381 120.603 120.200 0.037 0.000 2.465 120 E HA 0.034 4.384 4.350 -0.000 0.000 0.260 120 E C 0.520 177.160 176.600 0.067 0.000 0.980 120 E CA 1.366 57.797 56.400 0.052 0.000 0.927 120 E CB 0.193 29.922 29.700 0.049 0.000 0.934 120 E HN 0.840 nan 8.360 nan 0.000 0.459 121 G N 4.212 113.064 108.800 0.087 0.000 2.234 121 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.235 121 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.235 121 G C 0.093 175.067 174.900 0.124 0.000 0.997 121 G CA 0.161 45.324 45.100 0.106 0.000 0.623 121 G HN 0.688 nan 8.290 nan 0.000 0.514 122 D N 1.371 121.832 120.400 0.101 0.000 2.435 122 D HA 0.420 5.060 4.640 -0.000 0.000 0.230 122 D C 1.866 178.209 176.300 0.073 0.000 1.215 122 D CA -0.372 53.694 54.000 0.110 0.000 0.947 122 D CB -0.090 40.769 40.800 0.098 0.000 1.048 122 D HN 0.299 nan 8.370 nan 0.000 0.512 123 L N 2.672 123.930 121.223 0.058 0.000 2.376 123 L HA 0.169 4.509 4.340 -0.000 0.000 0.219 123 L C 1.595 178.369 176.870 -0.160 0.000 1.133 123 L CA 0.512 55.338 54.840 -0.025 0.000 0.816 123 L CB -0.710 41.307 42.059 -0.069 0.000 0.933 123 L HN 0.623 nan 8.230 nan 0.000 0.449 124 G N 0.130 108.791 108.800 -0.231 0.000 2.526 124 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.250 124 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.250 124 G C -2.628 171.584 174.900 -1.146 0.000 1.289 124 G CA -0.450 44.250 45.100 -0.667 0.000 0.947 124 G HN -0.038 nan 8.290 nan 0.000 0.517 125 P HA 0.341 nan 4.420 nan 0.000 0.226 125 P C 0.878 177.822 177.300 -0.592 0.000 1.783 125 P CA 0.564 62.884 63.100 -1.300 0.000 0.980 125 P CB -0.300 30.588 31.700 -1.354 0.000 1.967 126 V N -1.444 118.165 119.914 -0.509 0.000 3.610 126 V HA 0.158 4.278 4.120 -0.000 0.000 0.285 126 V C 1.544 177.380 176.094 -0.429 0.000 1.012 126 V CA -0.428 61.568 62.300 -0.507 0.000 0.975 126 V CB -0.868 30.619 31.823 -0.560 0.000 1.247 126 V HN 0.088 nan 8.190 nan 0.000 0.424 127 Y N 1.549 121.575 120.300 -0.456 0.000 1.788 127 Y HA -0.360 4.190 4.550 -0.000 0.000 0.174 127 Y C 2.726 178.112 175.900 -0.857 0.000 1.066 127 Y CA 3.029 60.656 58.100 -0.789 0.000 0.851 127 Y CB -1.950 35.728 38.460 -1.304 0.000 0.703 127 Y HN 0.791 nan 8.280 nan 0.000 0.602 128 G N -1.370 107.088 108.800 -0.570 0.000 2.505 128 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.220 128 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.220 128 G C 1.612 176.467 174.900 -0.075 0.000 1.145 128 G CA 1.188 46.077 45.100 -0.352 0.000 0.761 128 G HN 0.472 nan 8.290 nan 0.000 0.571 129 F N 1.045 120.882 119.950 -0.188 0.000 2.146 129 F HA -0.062 4.465 4.527 -0.000 0.000 0.298 129 F C 2.919 178.726 175.800 0.011 0.000 1.096 129 F CA 1.837 59.807 58.000 -0.050 0.000 1.275 129 F CB 0.018 38.913 39.000 -0.176 0.000 1.008 129 F HN 0.072 nan 8.300 nan 0.000 0.480 130 Q N -0.380 119.496 119.800 0.128 0.000 2.079 130 Q HA -0.202 4.138 4.340 -0.000 0.000 0.200 130 Q C 2.084 178.288 176.000 0.341 0.000 0.974 130 Q CA 1.577 57.501 55.803 0.201 0.000 0.840 130 Q CB -1.046 27.858 28.738 0.278 0.000 0.898 130 Q HN 0.532 nan 8.270 nan 0.000 0.430 131 W N 1.361 122.692 121.300 0.052 0.000 2.338 131 W HA -0.137 4.523 4.660 -0.000 0.000 0.304 131 W C 1.987 178.462 176.519 -0.073 0.000 1.212 131 W CA 0.962 58.329 57.345 0.037 0.000 1.264 131 W CB -0.259 29.226 29.460 0.041 0.000 1.142 131 W HN 0.162 nan 8.180 nan 0.000 0.512 132 R N -1.804 118.694 120.500 -0.004 0.000 2.307 132 R HA 0.091 4.431 4.340 -0.000 0.000 0.200 132 R C 0.305 176.179 176.300 -0.709 0.000 0.893 132 R CA 0.652 56.531 56.100 -0.368 0.000 1.042 132 R CB -0.477 29.503 30.300 -0.534 0.000 1.059 132 R HN 0.298 nan 8.270 nan 0.000 0.530 133 H N -0.934 117.974 119.070 -0.270 0.000 2.767 133 H HA 0.154 4.710 4.556 -0.000 0.000 0.235 133 H C -0.641 174.445 175.328 -0.404 0.000 1.256 133 H CA -0.994 54.786 56.048 -0.446 0.000 0.957 133 H CB -0.329 28.871 29.762 -0.937 0.000 2.117 133 H HN -0.069 nan 8.280 nan 0.000 0.602 134 F N 2.180 122.030 119.950 -0.168 0.000 2.612 134 F HA 0.246 4.773 4.527 -0.000 0.000 0.389 134 F C 1.526 177.323 175.800 -0.005 0.000 1.055 134 F CA 2.185 60.155 58.000 -0.050 0.000 1.232 134 F CB 0.456 39.465 39.000 0.014 0.000 1.044 134 F HN 0.560 nan 8.300 nan 0.000 0.560 135 G N 3.266 111.906 108.800 -0.266 0.000 2.268 135 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.240 135 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.240 135 G C 0.367 175.289 174.900 0.036 0.000 1.010 135 G CA -0.009 45.075 45.100 -0.026 0.000 0.618 135 G HN 1.335 nan 8.290 nan 0.000 0.516 136 A N 0.459 123.311 122.820 0.054 0.000 2.406 136 A HA 0.532 4.852 4.320 -0.000 0.000 0.243 136 A C 0.554 178.283 177.584 0.243 0.000 1.082 136 A CA 0.833 52.954 52.037 0.141 0.000 0.786 136 A CB 0.267 19.325 19.000 0.097 0.000 1.029 136 A HN 0.695 nan 8.150 nan 0.000 0.495 137 E N 0.378 120.709 120.200 0.217 0.000 2.290 137 E HA 0.219 4.569 4.350 -0.000 0.000 0.277 137 E C -1.468 175.278 176.600 0.244 0.000 1.035 137 E CA -0.136 56.371 56.400 0.179 0.000 0.873 137 E CB 0.376 30.150 29.700 0.123 0.000 1.029 137 E HN 0.553 nan 8.360 nan 0.000 0.419 138 Y N 4.113 124.386 120.300 -0.045 0.000 2.320 138 Y HA 0.120 4.670 4.550 -0.000 0.000 0.334 138 Y C 0.920 176.811 175.900 -0.016 0.000 1.055 138 Y CA 0.143 58.126 58.100 -0.194 0.000 1.143 138 Y CB 1.291 39.390 38.460 -0.601 0.000 1.193 138 Y HN 0.643 nan 8.280 nan 0.000 0.477 139 T N 0.572 114.921 114.554 -0.342 0.000 3.480 139 T HA 0.254 4.604 4.350 -0.000 0.000 0.229 139 T C -0.197 174.284 174.700 -0.365 0.000 0.944 139 T CA 0.745 62.714 62.100 -0.219 0.000 1.388 139 T CB 0.006 68.783 68.868 -0.151 0.000 1.180 139 T HN 0.614 nan 8.240 nan 0.000 0.414 140 D N -0.277 119.815 120.400 -0.513 0.000 2.744 140 D HA 0.629 5.269 4.640 -0.000 0.000 0.304 140 D C 0.883 176.961 176.300 -0.370 0.000 1.179 140 D CA -0.328 53.472 54.000 -0.333 0.000 1.024 140 D CB 0.893 41.644 40.800 -0.082 0.000 1.453 140 D HN 0.331 nan 8.370 nan 0.000 0.529 141 A N -0.688 122.128 122.820 -0.006 0.000 2.168 141 A HA -0.015 4.305 4.320 -0.000 0.000 0.215 141 A C 0.884 178.513 177.584 0.075 0.000 1.152 141 A CA 1.051 53.164 52.037 0.128 0.000 0.716 141 A CB -0.521 18.587 19.000 0.179 0.000 0.794 141 A HN 0.456 nan 8.150 nan 0.000 0.465 142 D N -0.023 120.361 120.400 -0.026 0.000 2.339 142 D HA 0.147 4.787 4.640 -0.000 0.000 0.217 142 D C 1.166 177.352 176.300 -0.190 0.000 1.050 142 D CA 0.543 54.508 54.000 -0.059 0.000 0.856 142 D CB -0.165 40.606 40.800 -0.048 0.000 0.922 142 D HN 0.369 nan 8.370 nan 0.000 0.518 143 G N 0.756 109.353 108.800 -0.339 0.000 2.559 143 G HA2 0.007 3.967 3.960 -0.000 0.000 0.235 143 G HA3 0.007 3.967 3.960 -0.000 0.000 0.235 143 G C -0.275 174.049 174.900 -0.960 0.000 1.266 143 G CA -0.207 44.460 45.100 -0.721 0.000 0.847 143 G HN -0.043 nan 8.290 nan 0.000 0.583 144 D N 0.214 120.152 120.400 -0.769 0.000 2.411 144 D HA 0.292 4.932 4.640 -0.000 0.000 0.225 144 D C -0.124 175.840 176.300 -0.560 0.000 1.156 144 D CA -0.478 53.219 54.000 -0.506 0.000 0.874 144 D CB 0.326 40.972 40.800 -0.256 0.000 1.034 144 D HN 0.296 nan 8.370 nan 0.000 0.502 145 Y N 1.981 122.185 120.300 -0.159 0.000 2.467 145 Y HA 0.214 4.764 4.550 -0.000 0.000 0.250 145 Y C 1.131 176.863 175.900 -0.281 0.000 1.155 145 Y CA -0.549 57.351 58.100 -0.333 0.000 1.249 145 Y CB -0.216 37.811 38.460 -0.722 0.000 1.146 145 Y HN 0.245 nan 8.280 nan 0.000 0.524 146 K N 0.994 121.402 120.400 0.014 0.000 2.491 146 K HA 0.177 4.497 4.320 -0.000 0.000 0.279 146 K C 1.260 177.931 176.600 0.118 0.000 1.026 146 K CA 1.258 57.620 56.287 0.125 0.000 1.070 146 K CB -0.183 32.362 32.500 0.075 0.000 0.887 146 K HN 0.578 nan 8.250 nan 0.000 0.481 147 G N 3.239 112.141 108.800 0.169 0.000 2.162 147 G HA2 -0.299 3.660 3.960 -0.000 0.000 0.260 147 G HA3 -0.299 3.660 3.960 -0.000 0.000 0.260 147 G C -0.398 174.578 174.900 0.127 0.000 0.976 147 G CA 0.542 45.714 45.100 0.120 0.000 0.655 147 G HN 0.597 nan 8.290 nan 0.000 0.533 148 K N 0.154 120.660 120.400 0.177 0.000 2.164 148 K HA 0.617 4.937 4.320 -0.000 0.000 0.258 148 K C 0.807 177.519 176.600 0.185 0.000 0.951 148 K CA -0.086 56.291 56.287 0.151 0.000 0.844 148 K CB 1.814 34.394 32.500 0.133 0.000 1.099 148 K HN 1.357 nan 8.250 nan 0.000 0.435 149 G N 0.235 109.108 108.800 0.122 0.000 2.782 149 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.228 149 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.228 149 G C -0.790 174.170 174.900 0.100 0.000 1.372 149 G CA -0.914 44.249 45.100 0.105 0.000 0.862 149 G HN 0.378 nan 8.290 nan 0.000 0.547 150 V N 0.993 120.977 119.914 0.116 0.000 2.432 150 V HA 0.406 4.526 4.120 -0.000 0.000 0.275 150 V C 0.303 176.412 176.094 0.024 0.000 1.043 150 V CA 0.193 62.538 62.300 0.075 0.000 0.925 150 V CB 1.636 33.507 31.823 0.079 0.000 0.985 150 V HN 0.767 nan 8.190 nan 0.000 0.466 151 D N 4.075 124.467 120.400 -0.014 0.000 2.483 151 D HA 0.163 4.803 4.640 -0.000 0.000 0.220 151 D C 1.179 177.460 176.300 -0.031 0.000 1.173 151 D CA 0.053 54.020 54.000 -0.055 0.000 0.964 151 D CB 0.921 41.686 40.800 -0.058 0.000 1.046 151 D HN 0.604 nan 8.370 nan 0.000 0.517 152 Q N 1.502 121.293 119.800 -0.016 0.000 2.084 152 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 152 Q C 1.715 177.682 176.000 -0.055 0.000 0.978 152 Q CA 0.861 56.646 55.803 -0.031 0.000 0.844 152 Q CB 0.141 28.865 28.738 -0.023 0.000 0.898 152 Q HN 0.416 nan 8.270 nan 0.000 0.426 153 L N 0.980 122.169 121.223 -0.058 0.000 2.017 153 L HA -0.237 4.103 4.340 -0.000 0.000 0.208 153 L C 2.366 179.188 176.870 -0.080 0.000 1.073 153 L CA 2.004 56.791 54.840 -0.087 0.000 0.745 153 L CB -0.554 41.486 42.059 -0.032 0.000 0.894 153 L HN 0.137 nan 8.230 nan 0.000 0.432 154 Q N -0.603 119.167 119.800 -0.050 0.000 2.167 154 Q HA -0.221 4.119 4.340 -0.000 0.000 0.202 154 Q C 2.320 178.289 176.000 -0.052 0.000 0.970 154 Q CA 1.472 57.247 55.803 -0.046 0.000 0.855 154 Q CB -0.297 28.425 28.738 -0.027 0.000 0.911 154 Q HN 0.350 nan 8.270 nan 0.000 0.438 155 R N -0.638 119.833 120.500 -0.048 0.000 2.096 155 R HA -0.037 4.303 4.340 -0.000 0.000 0.235 155 R C 1.926 178.193 176.300 -0.055 0.000 1.127 155 R CA 1.480 57.554 56.100 -0.043 0.000 0.968 155 R CB -0.889 29.391 30.300 -0.034 0.000 0.861 155 R HN 0.235 nan 8.270 nan 0.000 0.440 156 V N 0.912 120.781 119.914 -0.076 0.000 2.295 156 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 156 V C 2.316 178.321 176.094 -0.148 0.000 1.049 156 V CA 1.765 63.999 62.300 -0.109 0.000 1.024 156 V CB -0.456 31.260 31.823 -0.177 0.000 0.648 156 V HN 0.237 nan 8.190 nan 0.000 0.447 157 I N 0.317 120.798 120.570 -0.149 0.000 2.127 157 I HA -0.232 3.938 4.170 -0.000 0.000 0.241 157 I C 2.355 178.419 176.117 -0.089 0.000 1.075 157 I CA 1.884 63.106 61.300 -0.130 0.000 1.334 157 I CB -1.439 36.503 38.000 -0.096 0.000 1.040 157 I HN 0.352 nan 8.210 nan 0.000 0.405 158 D N 0.570 120.930 120.400 -0.067 0.000 2.123 158 D HA -0.144 4.496 4.640 -0.000 0.000 0.196 158 D C 2.186 178.457 176.300 -0.048 0.000 0.992 158 D CA 1.692 55.662 54.000 -0.049 0.000 0.833 158 D CB -0.347 40.431 40.800 -0.038 0.000 0.954 158 D HN 0.305 nan 8.370 nan 0.000 0.455 159 T N 0.858 115.381 114.554 -0.051 0.000 2.777 159 T HA -0.033 4.317 4.350 -0.000 0.000 0.266 159 T C 2.240 176.909 174.700 -0.052 0.000 1.040 159 T CA 0.441 62.515 62.100 -0.043 0.000 1.141 159 T CB -0.140 68.708 68.868 -0.032 0.000 0.868 159 T HN 0.157 nan 8.240 nan 0.000 0.444 160 I N 0.665 121.195 120.570 -0.067 0.000 2.286 160 I HA -0.176 3.994 4.170 -0.000 0.000 0.248 160 I C 2.466 178.546 176.117 -0.061 0.000 1.115 160 I CA 1.369 62.626 61.300 -0.071 0.000 1.392 160 I CB -0.210 37.731 38.000 -0.098 0.000 1.065 160 I HN 0.199 nan 8.210 nan 0.000 0.418 161 K N 0.308 120.674 120.400 -0.058 0.000 2.116 161 K HA -0.023 4.297 4.320 -0.000 0.000 0.203 161 K C 1.534 178.110 176.600 -0.041 0.000 1.052 161 K CA 1.048 57.307 56.287 -0.047 0.000 0.952 161 K CB 0.005 32.479 32.500 -0.044 0.000 0.729 161 K HN 0.302 nan 8.250 nan 0.000 0.446 162 N N 0.031 118.707 118.700 -0.040 0.000 2.294 162 N HA -0.028 4.712 4.740 -0.000 0.000 0.186 162 N C -0.108 175.381 175.510 -0.035 0.000 1.107 162 N CA 0.442 53.472 53.050 -0.034 0.000 0.884 162 N CB 0.624 39.093 38.487 -0.029 0.000 1.030 162 N HN 0.037 nan 8.380 nan 0.000 0.482 163 N N 0.566 119.242 118.700 -0.040 0.000 2.666 163 N HA 0.156 4.896 4.740 -0.000 0.000 0.253 163 N C -2.167 173.311 175.510 -0.055 0.000 1.621 163 N CA -1.218 51.807 53.050 -0.042 0.000 0.785 163 N CB 0.927 39.394 38.487 -0.032 0.000 1.332 163 N HN -0.154 nan 8.380 nan 0.000 0.514 164 P HA -0.168 nan 4.420 nan 0.000 0.217 164 P C 0.892 178.103 177.300 -0.148 0.000 1.148 164 P CA 1.474 64.512 63.100 -0.103 0.000 0.828 164 P CB -0.039 31.598 31.700 -0.106 0.000 0.783 165 T N -4.379 110.101 114.554 -0.123 0.000 3.148 165 T HA -0.005 4.345 4.350 -0.000 0.000 0.253 165 T C 0.750 175.403 174.700 -0.078 0.000 1.134 165 T CA -0.367 61.652 62.100 -0.135 0.000 1.051 165 T CB -0.756 68.058 68.868 -0.091 0.000 0.959 165 T HN 0.097 nan 8.240 nan 0.000 0.525 166 D N 1.511 121.878 120.400 -0.056 0.000 2.449 166 D HA -0.007 4.633 4.640 -0.000 0.000 0.236 166 D C 0.466 176.767 176.300 0.001 0.000 1.149 166 D CA 0.070 54.057 54.000 -0.021 0.000 0.878 166 D CB 0.700 41.490 40.800 -0.017 0.000 1.198 166 D HN 0.304 nan 8.370 nan 0.000 0.446 167 R N 1.994 122.508 120.500 0.024 0.000 2.507 167 R HA 0.150 4.490 4.340 -0.000 0.000 0.298 167 R C 0.347 176.679 176.300 0.054 0.000 0.999 167 R CA -0.131 56.004 56.100 0.058 0.000 1.082 167 R CB 0.550 30.885 30.300 0.057 0.000 1.246 167 R HN 0.144 nan 8.270 nan 0.000 0.553 168 R N 0.332 120.856 120.500 0.039 0.000 2.652 168 R HA 0.279 4.619 4.340 -0.000 0.000 0.372 168 R C -0.302 176.029 176.300 0.052 0.000 1.104 168 R CA -0.044 56.074 56.100 0.030 0.000 1.072 168 R CB 0.382 30.683 30.300 0.002 0.000 1.367 168 R HN 0.081 nan 8.270 nan 0.000 0.577 169 I N 2.109 122.736 120.570 0.095 0.000 2.366 169 I HA 0.104 4.274 4.170 -0.000 0.000 0.302 169 I C -0.276 175.971 176.117 0.218 0.000 1.194 169 I CA 0.237 61.624 61.300 0.145 0.000 1.667 169 I CB -0.195 37.915 38.000 0.184 0.000 1.501 169 I HN -0.017 nan 8.210 nan 0.000 0.776 170 I N 5.271 125.928 120.570 0.146 0.000 2.493 170 I HA 0.398 4.568 4.170 -0.000 0.000 0.298 170 I C -0.412 175.785 176.117 0.133 0.000 0.998 170 I CA -0.943 60.453 61.300 0.160 0.000 1.137 170 I CB 2.029 40.072 38.000 0.071 0.000 1.310 170 I HN 0.226 nan 8.210 nan 0.000 0.445 171 L N 5.218 126.541 121.223 0.166 0.000 2.372 171 L HA 0.565 4.905 4.340 -0.000 0.000 0.273 171 L C -0.566 176.382 176.870 0.129 0.000 0.989 171 L CA 0.223 55.077 54.840 0.023 0.000 0.841 171 L CB 1.401 43.406 42.059 -0.090 0.000 1.225 171 L HN 0.632 nan 8.230 nan 0.000 0.414 172 S N 2.978 118.788 115.700 0.182 0.000 2.536 172 S HA 0.848 5.318 4.470 -0.000 0.000 0.287 172 S C 0.370 175.294 174.600 0.541 0.000 1.101 172 S CA 0.125 58.562 58.200 0.395 0.000 0.950 172 S CB 1.886 65.265 63.200 0.298 0.000 1.056 172 S HN 0.836 nan 8.310 nan 0.000 0.481 173 A N 3.554 126.761 122.820 0.645 0.000 2.343 173 A HA 0.286 4.606 4.320 -0.000 0.000 0.223 173 A C 0.393 178.235 177.584 0.429 0.000 1.214 173 A CA -0.482 51.882 52.037 0.546 0.000 0.900 173 A CB -0.025 19.240 19.000 0.442 0.000 0.942 173 A HN 0.823 nan 8.150 nan 0.000 0.507 174 W N 1.945 123.424 121.300 0.299 0.000 2.381 174 W HA 0.278 4.938 4.660 -0.000 0.000 0.321 174 W C -0.771 175.923 176.519 0.293 0.000 1.407 174 W CA 0.217 57.697 57.345 0.226 0.000 1.274 174 W CB 0.446 30.032 29.460 0.210 0.000 1.310 174 W HN 0.275 nan 8.180 nan 0.000 0.551 175 N N 7.613 126.122 118.700 -0.318 0.000 2.621 175 N HA 0.190 4.930 4.740 -0.000 0.000 0.271 175 N C -2.163 173.082 175.510 -0.441 0.000 1.181 175 N CA -1.602 51.322 53.050 -0.210 0.000 0.805 175 N CB 1.667 39.955 38.487 -0.332 0.000 1.351 175 N HN 0.025 nan 8.380 nan 0.000 0.539 176 P HA -0.161 nan 4.420 nan 0.000 0.217 176 P C 1.206 178.393 177.300 -0.189 0.000 1.148 176 P CA 1.267 64.213 63.100 -0.257 0.000 0.828 176 P CB 0.532 32.218 31.700 -0.024 0.000 0.783 177 K N -0.415 119.895 120.400 -0.149 0.000 2.062 177 K HA -0.127 4.193 4.320 -0.000 0.000 0.205 177 K C 1.129 177.626 176.600 -0.172 0.000 1.051 177 K CA 1.506 57.718 56.287 -0.125 0.000 0.941 177 K CB -0.280 32.164 32.500 -0.092 0.000 0.719 177 K HN -0.031 nan 8.250 nan 0.000 0.440 178 D N 0.853 121.108 120.400 -0.242 0.000 2.347 178 D HA -0.014 4.626 4.640 -0.000 0.000 0.213 178 D C 1.797 177.922 176.300 -0.292 0.000 0.985 178 D CA 0.243 54.081 54.000 -0.270 0.000 0.879 178 D CB 0.099 40.704 40.800 -0.324 0.000 0.919 178 D HN 0.186 nan 8.370 nan 0.000 0.526 179 L N 1.497 122.526 121.223 -0.324 0.000 2.010 179 L HA -0.196 4.144 4.340 -0.000 0.000 0.219 179 L C -0.390 176.356 176.870 -0.206 0.000 1.077 179 L CA 1.638 56.286 54.840 -0.319 0.000 0.773 179 L CB -2.019 39.832 42.059 -0.347 0.000 0.892 179 L HN 0.151 nan 8.230 nan 0.000 0.436 180 P HA -0.159 nan 4.420 nan 0.000 0.225 180 P C 1.608 178.847 177.300 -0.101 0.000 1.148 180 P CA 1.410 64.449 63.100 -0.101 0.000 0.779 180 P CB 0.020 31.675 31.700 -0.074 0.000 0.780 181 L N -2.188 118.946 121.223 -0.149 0.000 2.558 181 L HA 0.159 4.499 4.340 -0.000 0.000 0.225 181 L C 1.507 178.244 176.870 -0.221 0.000 1.128 181 L CA 0.091 54.836 54.840 -0.159 0.000 0.868 181 L CB -0.427 41.506 42.059 -0.209 0.000 1.006 181 L HN -0.033 nan 8.230 nan 0.000 0.454 182 M N -0.529 118.938 119.600 -0.222 0.000 2.233 182 M HA 0.248 4.728 4.480 -0.000 0.000 0.355 182 M C 1.328 177.580 176.300 -0.079 0.000 1.191 182 M CA -0.228 54.941 55.300 -0.218 0.000 1.101 182 M CB 1.807 34.251 32.600 -0.261 0.000 1.592 182 M HN 0.009 nan 8.290 nan 0.000 0.461 183 A N 3.491 126.301 122.820 -0.018 0.000 1.972 183 A HA 0.050 4.370 4.320 -0.000 0.000 0.219 183 A C 0.461 178.220 177.584 0.291 0.000 1.169 183 A CA 1.403 53.552 52.037 0.187 0.000 0.635 183 A CB 0.093 19.241 19.000 0.247 0.000 0.810 183 A HN 0.617 nan 8.150 nan 0.000 0.446 184 L N -1.452 119.863 121.223 0.153 0.000 2.513 184 L HA 0.525 4.865 4.340 -0.000 0.000 0.261 184 L C -2.918 173.984 176.870 0.052 0.000 0.945 184 L CA -1.875 53.081 54.840 0.192 0.000 0.848 184 L CB 2.138 44.392 42.059 0.325 0.000 1.334 184 L HN -0.154 nan 8.230 nan 0.000 0.407 185 P HA 0.328 nan 4.420 nan 0.000 0.274 185 P C -2.592 174.769 177.300 0.102 0.000 1.231 185 P CA -1.134 61.978 63.100 0.020 0.000 0.790 185 P CB -0.027 31.756 31.700 0.138 0.000 0.951 186 P HA -0.032 nan 4.420 nan 0.000 0.262 186 P C 0.206 177.741 177.300 0.393 0.000 1.182 186 P CA 0.384 63.502 63.100 0.030 0.000 0.761 186 P CB 0.152 31.922 31.700 0.118 0.000 0.795 187 C N 1.558 121.139 119.300 0.468 0.000 2.564 187 C HA -0.011 4.449 4.460 -0.000 0.000 0.281 187 C C 1.113 176.334 174.990 0.384 0.000 1.314 187 C CA 0.388 59.659 59.018 0.421 0.000 1.706 187 C CB -1.711 26.308 27.740 0.466 0.000 2.109 187 C HN 0.679 nan 8.230 nan 0.000 0.502 188 H N 1.122 120.444 119.070 0.421 0.000 2.969 188 H HA 0.405 4.961 4.556 -0.000 0.000 0.269 188 H C 0.960 176.553 175.328 0.440 0.000 1.223 188 H CA -0.291 55.924 56.048 0.278 0.000 1.400 188 H CB -0.133 29.781 29.762 0.254 0.000 1.500 188 H HN 0.479 nan 8.280 nan 0.000 0.486 189 M N 1.847 121.676 119.600 0.382 0.000 2.492 189 M HA 0.189 4.669 4.480 -0.000 0.000 0.262 189 M C -0.529 176.124 176.300 0.588 0.000 1.090 189 M CA 0.483 56.076 55.300 0.488 0.000 1.110 189 M CB -0.058 32.768 32.600 0.377 0.000 1.407 189 M HN 0.540 nan 8.290 nan 0.000 0.470 190 F N -0.120 120.006 119.950 0.294 0.000 2.829 190 F HA 0.553 5.080 4.527 -0.000 0.000 0.319 190 F C -1.869 173.991 175.800 0.100 0.000 1.153 190 F CA -1.881 56.249 58.000 0.217 0.000 0.912 190 F CB 0.497 39.584 39.000 0.145 0.000 1.292 190 F HN 0.218 nan 8.300 nan 0.000 0.447 191 C N 1.235 120.461 119.300 -0.123 0.000 3.173 191 C HA 0.871 5.331 4.460 -0.000 0.000 0.310 191 C C -1.432 173.523 174.990 -0.059 0.000 1.306 191 C CA -0.485 58.313 59.018 -0.367 0.000 1.426 191 C CB 1.501 29.047 27.740 -0.322 0.000 1.800 191 C HN 1.310 nan 8.230 nan 0.000 0.470 192 Q N 0.818 120.509 119.800 -0.182 0.000 2.356 192 Q HA 0.719 5.059 4.340 -0.000 0.000 0.270 192 Q C -1.878 173.981 176.000 -0.235 0.000 1.058 192 Q CA -0.366 55.418 55.803 -0.031 0.000 0.802 192 Q CB 1.491 30.324 28.738 0.158 0.000 1.303 192 Q HN 0.717 nan 8.270 nan 0.000 0.444 193 F N 2.587 122.627 119.950 0.150 0.000 2.432 193 F HA 0.598 5.125 4.527 -0.000 0.000 0.329 193 F C -0.489 175.442 175.800 0.218 0.000 1.076 193 F CA -0.643 57.453 58.000 0.159 0.000 1.018 193 F CB 1.253 40.310 39.000 0.095 0.000 1.201 193 F HN 0.511 nan 8.300 nan 0.000 0.489 194 F N 1.872 121.962 119.950 0.233 0.000 2.569 194 F HA 0.735 5.262 4.527 -0.000 0.000 0.312 194 F C -1.672 174.211 175.800 0.137 0.000 1.109 194 F CA -0.943 57.145 58.000 0.146 0.000 0.919 194 F CB 1.452 40.513 39.000 0.102 0.000 1.211 194 F HN 0.123 nan 8.300 nan 0.000 0.446 195 V N 4.314 123.959 119.914 -0.450 0.000 2.409 195 V HA 0.409 4.529 4.120 -0.000 0.000 0.291 195 V C -0.461 175.380 176.094 -0.422 0.000 1.020 195 V CA -0.735 61.410 62.300 -0.260 0.000 0.848 195 V CB 1.419 33.134 31.823 -0.180 0.000 0.990 195 V HN 0.809 nan 8.190 nan 0.000 0.430 196 S N 5.817 121.466 115.700 -0.085 0.000 2.489 196 S HA 0.589 5.058 4.470 -0.000 0.000 0.277 196 S C -0.009 174.562 174.600 -0.048 0.000 1.230 196 S CA -0.485 57.711 58.200 -0.006 0.000 1.053 196 S CB 0.651 63.912 63.200 0.101 0.000 0.955 196 S HN 0.506 nan 8.310 nan 0.000 0.488 197 L N 3.786 124.977 121.223 -0.053 0.000 2.452 197 L HA 0.278 4.618 4.340 -0.000 0.000 0.267 197 L C -2.072 174.785 176.870 -0.022 0.000 1.188 197 L CA -1.937 52.878 54.840 -0.042 0.000 0.821 197 L CB -0.328 41.707 42.059 -0.040 0.000 1.102 197 L HN 0.331 nan 8.230 nan 0.000 0.470 198 P HA 0.103 nan 4.420 nan 0.000 0.264 198 P C -2.344 174.952 177.300 -0.007 0.000 1.193 198 P CA -0.619 62.474 63.100 -0.012 0.000 0.763 198 P CB -0.062 31.633 31.700 -0.009 0.000 0.810 199 P HA -0.011 nan 4.420 nan 0.000 0.270 199 P C 0.702 178.003 177.300 0.001 0.000 1.227 199 P CA -0.055 63.045 63.100 0.000 0.000 0.788 199 P CB 0.446 32.147 31.700 0.001 0.000 0.926 200 A N 2.008 124.829 122.820 0.003 0.000 1.865 200 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 200 A C 1.291 178.877 177.584 0.003 0.000 1.191 200 A CA 2.051 54.090 52.037 0.003 0.000 0.623 200 A CB -1.380 17.623 19.000 0.004 0.000 0.826 200 A HN 0.708 nan 8.150 nan 0.000 0.444 201 D N -0.232 120.171 120.400 0.004 0.000 2.841 201 D HA 0.126 4.766 4.640 -0.000 0.000 0.244 201 D C 0.003 176.306 176.300 0.005 0.000 1.228 201 D CA 0.806 54.808 54.000 0.005 0.000 0.872 201 D CB -0.926 39.878 40.800 0.006 0.000 1.082 201 D HN 0.528 nan 8.370 nan 0.000 0.457 202 S N -1.402 114.300 115.700 0.004 0.000 4.368 202 S HA 0.008 4.478 4.470 -0.000 0.000 0.068 202 S C -2.381 172.220 174.600 0.002 0.000 0.860 202 S CA -0.784 57.419 58.200 0.004 0.000 0.853 202 S CB -0.446 62.757 63.200 0.006 0.000 0.797 202 S HN 0.105 nan 8.310 nan 0.000 0.762 203 P HA 0.134 nan 4.420 nan 0.000 0.239 203 P C 1.476 178.775 177.300 -0.002 0.000 1.184 203 P CA 1.125 64.224 63.100 -0.002 0.000 0.760 203 P CB -0.520 31.179 31.700 -0.003 0.000 0.884 204 G N -0.130 108.670 108.800 0.001 0.000 2.551 204 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.216 204 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.216 204 G C 0.694 175.597 174.900 0.004 0.000 1.137 204 G CA 0.023 45.124 45.100 0.002 0.000 0.798 204 G HN 0.241 nan 8.290 nan 0.000 0.536 205 S N 0.411 116.114 115.700 0.005 0.000 2.576 205 S HA 0.207 4.677 4.470 -0.000 0.000 0.272 205 S C 0.327 174.931 174.600 0.006 0.000 1.352 205 S CA -0.025 58.179 58.200 0.008 0.000 1.021 205 S CB 0.942 64.147 63.200 0.007 0.000 0.887 205 S HN 0.304 nan 8.310 nan 0.000 0.542 206 K N 1.993 122.401 120.400 0.013 0.000 2.270 206 K HA 0.270 4.589 4.320 -0.000 0.000 0.276 206 K C -2.475 174.130 176.600 0.007 0.000 1.023 206 K CA -1.509 54.785 56.287 0.013 0.000 0.955 206 K CB 0.058 32.574 32.500 0.027 0.000 0.975 206 K HN 0.311 nan 8.250 nan 0.000 0.471 207 P HA 0.006 nan 4.420 nan 0.000 0.269 207 P C -0.961 176.344 177.300 0.009 0.000 1.215 207 P CA 0.004 63.099 63.100 -0.009 0.000 0.780 207 P CB 0.524 32.209 31.700 -0.023 0.000 0.898 208 K N 1.603 122.006 120.400 0.004 0.000 2.183 208 K HA 0.431 4.751 4.320 -0.000 0.000 0.274 208 K C -0.654 176.013 176.600 0.112 0.000 1.009 208 K CA -0.805 55.504 56.287 0.037 0.000 0.888 208 K CB 0.855 33.303 32.500 -0.085 0.000 1.078 208 K HN 0.278 nan 8.250 nan 0.000 0.459 209 L N 1.882 123.202 121.223 0.163 0.000 2.296 209 L HA 0.353 4.693 4.340 -0.000 0.000 0.286 209 L C -0.838 176.211 176.870 0.297 0.000 1.023 209 L CA 0.279 55.246 54.840 0.212 0.000 0.812 209 L CB 1.620 43.772 42.059 0.156 0.000 1.223 209 L HN 0.501 nan 8.230 nan 0.000 0.421 210 S N 3.167 119.085 115.700 0.362 0.000 2.638 210 S HA 0.718 5.188 4.470 -0.000 0.000 0.302 210 S C -1.467 173.313 174.600 0.301 0.000 1.096 210 S CA -0.605 57.790 58.200 0.326 0.000 0.953 210 S CB 1.720 65.107 63.200 0.312 0.000 1.107 210 S HN 0.821 nan 8.310 nan 0.000 0.503 211 C N 2.934 122.353 119.300 0.198 0.000 2.551 211 C HA 0.731 5.191 4.460 -0.000 0.000 0.332 211 C C -1.222 173.777 174.990 0.015 0.000 1.139 211 C CA -0.628 58.394 59.018 0.007 0.000 1.328 211 C CB -0.318 27.459 27.740 0.062 0.000 1.903 211 C HN 0.942 nan 8.230 nan 0.000 0.459 212 L N 7.654 128.788 121.223 -0.150 0.000 2.333 212 L HA 0.714 5.054 4.340 -0.000 0.000 0.280 212 L C -0.590 176.102 176.870 -0.297 0.000 1.004 212 L CA -0.312 54.407 54.840 -0.201 0.000 0.820 212 L CB 1.375 43.342 42.059 -0.153 0.000 1.247 212 L HN 0.800 nan 8.230 nan 0.000 0.416 213 M N 4.984 124.389 119.600 -0.324 0.000 2.456 213 M HA 0.320 4.800 4.480 -0.000 0.000 0.324 213 M C -2.110 173.927 176.300 -0.439 0.000 1.124 213 M CA -0.517 54.492 55.300 -0.485 0.000 0.959 213 M CB 1.906 34.156 32.600 -0.583 0.000 1.692 213 M HN 0.674 nan 8.290 nan 0.000 0.444 214 Y N 3.228 123.129 120.300 -0.664 0.000 2.328 214 Y HA 0.419 4.969 4.550 -0.000 0.000 0.336 214 Y C -0.974 174.791 175.900 -0.225 0.000 0.960 214 Y CA -0.312 57.535 58.100 -0.421 0.000 1.134 214 Y CB 1.234 39.458 38.460 -0.394 0.000 1.166 214 Y HN 0.706 nan 8.280 nan 0.000 0.464 215 Q N 6.684 126.067 119.800 -0.695 0.000 2.368 215 Q HA 0.271 4.611 4.340 -0.000 0.000 0.263 215 Q C 0.803 176.528 176.000 -0.458 0.000 1.009 215 Q CA -0.687 54.916 55.803 -0.333 0.000 0.818 215 Q CB 1.004 29.637 28.738 -0.176 0.000 1.239 215 Q HN 0.990 nan 8.270 nan 0.000 0.464 216 R N 1.332 121.769 120.500 -0.106 0.000 2.120 216 R HA 0.032 4.372 4.340 -0.000 0.000 0.234 216 R C 0.354 176.710 176.300 0.092 0.000 1.123 216 R CA 0.892 57.025 56.100 0.055 0.000 0.975 216 R CB 0.194 30.575 30.300 0.135 0.000 0.866 216 R HN 0.273 nan 8.270 nan 0.000 0.446 217 S N -0.370 115.405 115.700 0.125 0.000 2.614 217 S HA 0.482 4.952 4.470 -0.000 0.000 0.288 217 S C -1.496 173.204 174.600 0.166 0.000 1.137 217 S CA -0.898 57.440 58.200 0.231 0.000 0.992 217 S CB 1.575 64.959 63.200 0.306 0.000 1.026 217 S HN 0.358 nan 8.310 nan 0.000 0.486 218 C N 3.851 123.150 119.300 -0.001 0.000 2.383 218 C HA 0.494 4.954 4.460 -0.000 0.000 0.330 218 C C -0.389 174.301 174.990 -0.501 0.000 1.168 218 C CA -1.207 57.718 59.018 -0.157 0.000 1.374 218 C CB 0.490 28.137 27.740 -0.155 0.000 2.014 218 C HN 0.872 nan 8.230 nan 0.000 0.439 219 D N 2.353 122.670 120.400 -0.139 0.000 2.422 219 D HA 0.191 4.831 4.640 -0.000 0.000 0.227 219 D C 0.794 177.155 176.300 0.101 0.000 1.190 219 D CA -0.202 53.820 54.000 0.036 0.000 0.905 219 D CB 0.639 41.646 40.800 0.345 0.000 1.034 219 D HN 0.456 nan 8.370 nan 0.000 0.507 220 L N 3.459 124.709 121.223 0.046 0.000 2.083 220 L HA 0.002 4.342 4.340 -0.000 0.000 0.209 220 L C 2.498 179.544 176.870 0.293 0.000 1.083 220 L CA 1.800 56.733 54.840 0.156 0.000 0.752 220 L CB -0.271 41.794 42.059 0.010 0.000 0.899 220 L HN 0.568 nan 8.230 nan 0.000 0.433 221 G N -0.844 108.123 108.800 0.279 0.000 2.433 221 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.216 221 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.216 221 G C 1.549 176.535 174.900 0.143 0.000 1.186 221 G CA 0.854 46.075 45.100 0.201 0.000 0.779 221 G HN 0.285 nan 8.290 nan 0.000 0.543 222 L N -0.195 121.109 121.223 0.135 0.000 2.286 222 L HA 0.252 4.592 4.340 -0.000 0.000 0.203 222 L C 3.066 179.970 176.870 0.056 0.000 1.068 222 L CA 0.702 55.573 54.840 0.053 0.000 0.811 222 L CB -0.348 41.703 42.059 -0.013 0.000 0.989 222 L HN 0.320 nan 8.230 nan 0.000 0.467 223 G N -0.087 108.772 108.800 0.100 0.000 2.424 223 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.214 223 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.214 223 G C 1.552 176.570 174.900 0.197 0.000 1.202 223 G CA 0.742 45.904 45.100 0.102 0.000 0.793 223 G HN 0.073 nan 8.290 nan 0.000 0.534 224 V N 2.322 122.369 119.914 0.222 0.000 2.317 224 V HA -0.175 3.945 4.120 -0.000 0.000 0.251 224 V C 0.325 176.553 176.094 0.223 0.000 1.065 224 V CA 2.463 64.919 62.300 0.261 0.000 1.049 224 V CB -1.254 30.792 31.823 0.372 0.000 0.651 224 V HN 0.306 nan 8.190 nan 0.000 0.450 225 P HA -0.121 nan 4.420 nan 0.000 0.216 225 P C 1.578 178.921 177.300 0.072 0.000 1.150 225 P CA 1.451 64.572 63.100 0.034 0.000 0.837 225 P CB -0.090 31.645 31.700 0.058 0.000 0.786 226 F N -0.245 119.683 119.950 -0.036 0.000 2.128 226 F HA -0.085 4.442 4.527 -0.000 0.000 0.295 226 F C 2.018 177.787 175.800 -0.051 0.000 1.100 226 F CA 1.438 59.401 58.000 -0.062 0.000 1.260 226 F CB -1.472 37.504 39.000 -0.040 0.000 1.009 226 F HN -0.107 nan 8.300 nan 0.000 0.476 227 N N 0.373 119.201 118.700 0.213 0.000 2.094 227 N HA -0.209 4.531 4.740 -0.000 0.000 0.191 227 N C 1.902 177.490 175.510 0.131 0.000 1.023 227 N CA 1.614 54.764 53.050 0.166 0.000 0.857 227 N CB -0.267 38.329 38.487 0.182 0.000 1.013 227 N HN 0.189 nan 8.380 nan 0.000 0.426 228 I N 0.718 121.341 120.570 0.087 0.000 2.142 228 I HA -0.245 3.925 4.170 -0.000 0.000 0.240 228 I C 2.434 178.387 176.117 -0.273 0.000 1.078 228 I CA 0.999 62.300 61.300 0.003 0.000 1.343 228 I CB -0.399 37.542 38.000 -0.098 0.000 1.046 228 I HN 0.185 nan 8.210 nan 0.000 0.405 229 A N -0.334 122.312 122.820 -0.289 0.000 1.930 229 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 229 A C 2.478 179.878 177.584 -0.306 0.000 1.175 229 A CA 2.069 53.892 52.037 -0.356 0.000 0.627 229 A CB -0.755 17.998 19.000 -0.411 0.000 0.815 229 A HN 0.395 nan 8.150 nan 0.000 0.443 230 S N -1.532 114.022 115.700 -0.243 0.000 2.351 230 S HA -0.199 4.271 4.470 -0.000 0.000 0.220 230 S C 1.900 176.318 174.600 -0.303 0.000 1.035 230 S CA 1.748 59.811 58.200 -0.227 0.000 1.031 230 S CB -0.539 62.580 63.200 -0.135 0.000 0.928 230 S HN 0.612 nan 8.310 nan 0.000 0.433 231 Y N 1.478 121.578 120.300 -0.333 0.000 2.352 231 Y HA 0.095 4.645 4.550 -0.000 0.000 0.292 231 Y C 2.574 178.140 175.900 -0.556 0.000 1.136 231 Y CA 0.763 58.598 58.100 -0.441 0.000 1.227 231 Y CB -0.527 37.548 38.460 -0.641 0.000 0.991 231 Y HN 0.386 nan 8.280 nan 0.000 0.545 232 A N -0.079 122.416 122.820 -0.541 0.000 1.898 232 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 232 A C 2.171 179.751 177.584 -0.007 0.000 1.181 232 A CA 1.377 53.228 52.037 -0.310 0.000 0.620 232 A CB -0.961 17.873 19.000 -0.276 0.000 0.819 232 A HN 0.456 nan 8.150 nan 0.000 0.442 233 L N -1.028 120.178 121.223 -0.028 0.000 2.056 233 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 233 L C 2.529 179.491 176.870 0.153 0.000 1.078 233 L CA 1.017 55.932 54.840 0.126 0.000 0.749 233 L CB -0.521 41.553 42.059 0.025 0.000 0.901 233 L HN 0.448 nan 8.230 nan 0.000 0.433 234 L N -0.376 120.857 121.223 0.016 0.000 2.042 234 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 234 L C 2.434 179.353 176.870 0.082 0.000 1.076 234 L CA 2.119 56.972 54.840 0.022 0.000 0.749 234 L CB -0.820 41.216 42.059 -0.039 0.000 0.893 234 L HN 0.163 nan 8.230 nan 0.000 0.432 235 T N -1.433 113.195 114.554 0.124 0.000 2.746 235 T HA -0.169 4.180 4.350 -0.000 0.000 0.267 235 T C 1.787 176.528 174.700 0.069 0.000 1.039 235 T CA 1.459 63.648 62.100 0.149 0.000 1.142 235 T CB -0.443 68.505 68.868 0.132 0.000 0.866 235 T HN 0.465 nan 8.240 nan 0.000 0.444 236 H N 0.672 119.829 119.070 0.145 0.000 2.353 236 H HA 0.071 4.627 4.556 -0.000 0.000 0.300 236 H C 2.376 177.903 175.328 0.332 0.000 1.090 236 H CA 1.284 57.473 56.048 0.236 0.000 1.327 236 H CB -0.284 29.596 29.762 0.197 0.000 1.383 236 H HN 0.372 nan 8.280 nan 0.000 0.508 237 M N -0.068 119.713 119.600 0.303 0.000 2.067 237 M HA -0.147 4.333 4.480 -0.000 0.000 0.260 237 M C 2.531 178.806 176.300 -0.042 0.000 1.069 237 M CA 1.499 56.747 55.300 -0.087 0.000 1.117 237 M CB -0.255 32.028 32.600 -0.527 0.000 1.334 237 M HN 0.109 nan 8.290 nan 0.000 0.407 238 I N 0.076 120.611 120.570 -0.058 0.000 2.286 238 I HA -0.261 3.909 4.170 -0.000 0.000 0.248 238 I C 2.681 178.774 176.117 -0.040 0.000 1.115 238 I CA 1.123 62.359 61.300 -0.107 0.000 1.392 238 I CB -0.555 37.280 38.000 -0.275 0.000 1.065 238 I HN 0.276 nan 8.210 nan 0.000 0.418 239 A N 0.673 123.512 122.820 0.032 0.000 1.902 239 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 239 A C 2.251 179.883 177.584 0.079 0.000 1.181 239 A CA 1.590 53.667 52.037 0.067 0.000 0.623 239 A CB -0.758 18.312 19.000 0.118 0.000 0.818 239 A HN 0.389 nan 8.150 nan 0.000 0.443 240 L N -0.138 121.152 121.223 0.111 0.000 2.017 240 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 240 L C 2.017 178.869 176.870 -0.030 0.000 1.073 240 L CA 1.726 56.586 54.840 0.033 0.000 0.745 240 L CB -0.354 41.619 42.059 -0.143 0.000 0.894 240 L HN 0.342 nan 8.230 nan 0.000 0.432 241 I N -0.366 120.196 120.570 -0.012 0.000 2.546 241 I HA -0.141 4.029 4.170 -0.000 0.000 0.255 241 I C 1.997 178.091 176.117 -0.039 0.000 1.163 241 I CA 1.620 62.901 61.300 -0.032 0.000 1.457 241 I CB -1.989 36.013 38.000 0.003 0.000 1.092 241 I HN 0.525 nan 8.210 nan 0.000 0.434 242 T N -3.680 110.853 114.554 -0.034 0.000 3.069 242 T HA 0.107 4.457 4.350 -0.000 0.000 0.252 242 T C 0.434 175.121 174.700 -0.023 0.000 1.053 242 T CA -0.218 61.858 62.100 -0.039 0.000 0.964 242 T CB 0.051 68.885 68.868 -0.058 0.000 1.005 242 T HN 0.137 nan 8.240 nan 0.000 0.532 243 D N 2.064 122.458 120.400 -0.010 0.000 2.800 243 D HA -0.124 4.515 4.640 -0.000 0.000 0.232 243 D C 0.266 176.574 176.300 0.014 0.000 1.137 243 D CA 1.562 55.564 54.000 0.003 0.000 0.718 243 D CB -1.744 39.051 40.800 -0.008 0.000 1.084 243 D HN 0.804 nan 8.370 nan 0.000 0.432 244 T N -3.125 111.445 114.554 0.025 0.000 2.940 244 T HA 0.635 4.985 4.350 -0.000 0.000 0.288 244 T C -0.110 174.630 174.700 0.066 0.000 1.045 244 T CA -0.961 61.160 62.100 0.035 0.000 1.018 244 T CB 2.970 71.853 68.868 0.025 0.000 1.151 244 T HN -0.038 nan 8.240 nan 0.000 0.529 245 E N 2.285 122.528 120.200 0.073 0.000 2.113 245 E HA 0.421 4.771 4.350 -0.000 0.000 0.273 245 E C -2.568 174.100 176.600 0.113 0.000 0.924 245 E CA -2.762 53.697 56.400 0.097 0.000 0.764 245 E CB 1.033 30.785 29.700 0.086 0.000 1.104 245 E HN 0.391 nan 8.360 nan 0.000 0.406 246 P HA 0.001 nan 4.420 nan 0.000 0.265 246 P C -0.623 176.762 177.300 0.142 0.000 1.193 246 P CA 0.431 63.557 63.100 0.042 0.000 0.765 246 P CB 1.217 32.789 31.700 -0.212 0.000 0.823 247 H N 1.834 120.939 119.070 0.059 0.000 2.143 247 H HA 0.350 4.906 4.556 -0.000 0.000 0.238 247 H C -0.182 175.206 175.328 0.100 0.000 0.914 247 H CA 0.535 56.634 56.048 0.085 0.000 1.154 247 H CB 0.928 30.753 29.762 0.105 0.000 1.359 247 H HN 0.498 nan 8.280 nan 0.000 0.493 248 E N -0.457 119.730 120.200 -0.020 0.000 2.366 248 E HA 0.317 4.666 4.350 -0.000 0.000 0.278 248 E C -1.869 174.825 176.600 0.156 0.000 0.923 248 E CA -1.011 55.355 56.400 -0.057 0.000 0.761 248 E CB 2.005 31.580 29.700 -0.208 0.000 1.231 248 E HN 0.105 nan 8.360 nan 0.000 0.443 249 F N 4.498 124.474 119.950 0.043 0.000 2.493 249 F HA 0.575 5.102 4.527 -0.000 0.000 0.329 249 F C -1.763 174.100 175.800 0.105 0.000 1.126 249 F CA -0.858 57.192 58.000 0.084 0.000 0.937 249 F CB 0.731 39.810 39.000 0.132 0.000 1.146 249 F HN 0.312 nan 8.300 nan 0.000 0.442 250 I N 6.727 126.889 120.570 -0.681 0.000 2.474 250 I HA 0.458 4.628 4.170 -0.000 0.000 0.294 250 I C -1.369 174.193 176.117 -0.926 0.000 1.005 250 I CA -0.800 60.110 61.300 -0.649 0.000 1.113 250 I CB 1.785 39.594 38.000 -0.319 0.000 1.289 250 I HN 0.528 nan 8.210 nan 0.000 0.436 251 L N 5.899 126.719 121.223 -0.671 0.000 2.372 251 L HA 0.601 4.941 4.340 -0.000 0.000 0.273 251 L C -0.777 175.865 176.870 -0.379 0.000 0.989 251 L CA -0.470 54.070 54.840 -0.499 0.000 0.841 251 L CB 1.320 43.202 42.059 -0.295 0.000 1.225 251 L HN 0.635 nan 8.230 nan 0.000 0.414 252 Q N 4.867 124.459 119.800 -0.347 0.000 2.271 252 Q HA 0.669 5.009 4.340 -0.000 0.000 0.258 252 Q C -1.373 174.312 176.000 -0.526 0.000 0.936 252 Q CA -0.024 55.587 55.803 -0.321 0.000 0.909 252 Q CB 1.444 30.126 28.738 -0.094 0.000 1.253 252 Q HN 0.745 nan 8.270 nan 0.000 0.440 253 M N 2.480 121.775 119.600 -0.509 0.000 2.472 253 M HA 0.576 5.056 4.480 -0.000 0.000 0.331 253 M C 0.565 176.559 176.300 -0.510 0.000 1.170 253 M CA -0.568 54.403 55.300 -0.547 0.000 1.009 253 M CB 2.054 34.404 32.600 -0.415 0.000 1.672 253 M HN 0.855 nan 8.290 nan 0.000 0.453 254 G N -0.170 108.367 108.800 -0.437 0.000 2.593 254 G HA2 0.003 3.963 3.960 -0.000 0.000 0.212 254 G HA3 0.003 3.963 3.960 -0.000 0.000 0.212 254 G C -0.255 174.697 174.900 0.087 0.000 1.934 254 G CA -0.027 44.989 45.100 -0.141 0.000 0.861 254 G HN 0.682 nan 8.290 nan 0.000 0.629 255 D N 1.979 122.536 120.400 0.260 0.000 2.359 255 D HA 0.439 5.079 4.640 -0.000 0.000 0.250 255 D C -0.133 176.286 176.300 0.198 0.000 1.264 255 D CA -0.164 54.018 54.000 0.303 0.000 0.911 255 D CB 0.619 41.586 40.800 0.278 0.000 1.056 255 D HN 0.247 nan 8.370 nan 0.000 0.499 256 A N 5.783 128.657 122.820 0.090 0.000 2.252 256 A HA 0.454 4.774 4.320 -0.000 0.000 0.309 256 A C -0.234 177.346 177.584 -0.007 0.000 1.285 256 A CA -0.581 51.421 52.037 -0.059 0.000 0.900 256 A CB 0.416 19.354 19.000 -0.104 0.000 1.157 256 A HN 0.735 nan 8.150 nan 0.000 0.536 257 H N -0.263 118.788 119.070 -0.033 0.000 2.946 257 H HA 0.740 5.296 4.556 -0.000 0.000 0.365 257 H C -1.889 173.402 175.328 -0.063 0.000 1.197 257 H CA -1.207 54.792 56.048 -0.082 0.000 1.131 257 H CB 1.392 31.045 29.762 -0.182 0.000 1.849 257 H HN 0.259 nan 8.280 nan 0.000 0.555 258 V N 2.480 122.422 119.914 0.046 0.000 2.407 258 V HA 0.141 4.261 4.120 -0.000 0.000 0.291 258 V C -0.727 175.385 176.094 0.030 0.000 1.018 258 V CA -0.719 61.632 62.300 0.085 0.000 0.842 258 V CB 0.719 32.587 31.823 0.076 0.000 0.996 258 V HN 0.606 nan 8.190 nan 0.000 0.426 259 Y N 4.436 124.751 120.300 0.026 0.000 2.578 259 Y HA 0.122 4.672 4.550 -0.000 0.000 0.339 259 Y C 1.911 177.752 175.900 -0.099 0.000 1.231 259 Y CA -0.040 57.973 58.100 -0.146 0.000 1.461 259 Y CB 0.630 38.778 38.460 -0.520 0.000 1.323 259 Y HN 0.528 nan 8.280 nan 0.000 0.590 260 R N 1.272 121.816 120.500 0.073 0.000 2.103 260 R HA -0.174 4.166 4.340 -0.000 0.000 0.242 260 R C 1.024 177.369 176.300 0.076 0.000 1.142 260 R CA 1.743 57.878 56.100 0.058 0.000 0.960 260 R CB -0.825 29.502 30.300 0.044 0.000 0.858 260 R HN 0.803 nan 8.270 nan 0.000 0.439 261 D N -0.830 119.610 120.400 0.066 0.000 2.336 261 D HA -0.082 4.558 4.640 -0.000 0.000 0.229 261 D C 0.972 177.421 176.300 0.249 0.000 1.061 261 D CA 0.532 54.595 54.000 0.105 0.000 0.875 261 D CB -0.479 40.364 40.800 0.073 0.000 0.904 261 D HN 0.478 nan 8.370 nan 0.000 0.525 262 H N -0.909 118.227 119.070 0.111 0.000 2.750 262 H HA 0.154 4.710 4.556 -0.000 0.000 0.263 262 H C 1.918 177.290 175.328 0.073 0.000 0.964 262 H CA -0.163 55.944 56.048 0.098 0.000 1.205 262 H CB 1.097 30.947 29.762 0.146 0.000 1.454 262 H HN -0.051 nan 8.280 nan 0.000 0.503 263 V N 1.516 121.540 119.914 0.185 0.000 2.252 263 V HA -0.277 3.843 4.120 -0.000 0.000 0.249 263 V C 2.222 178.362 176.094 0.076 0.000 1.056 263 V CA 1.884 64.248 62.300 0.107 0.000 1.022 263 V CB -0.237 31.630 31.823 0.073 0.000 0.641 263 V HN 0.445 nan 8.190 nan 0.000 0.445 264 E N -0.575 119.667 120.200 0.069 0.000 2.072 264 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 264 E C 0.355 176.977 176.600 0.037 0.000 0.985 264 E CA 1.587 58.014 56.400 0.044 0.000 0.801 264 E CB -1.731 27.992 29.700 0.038 0.000 0.750 264 E HN 0.513 nan 8.360 nan 0.000 0.452 265 P HA -0.083 nan 4.420 nan 0.000 0.217 265 P C 1.596 178.908 177.300 0.021 0.000 1.150 265 P CA 0.926 64.041 63.100 0.025 0.000 0.832 265 P CB -0.046 31.664 31.700 0.017 0.000 0.787 266 L N -0.802 120.445 121.223 0.040 0.000 2.141 266 L HA -0.123 4.217 4.340 -0.000 0.000 0.209 266 L C 2.221 179.102 176.870 0.018 0.000 1.094 266 L CA 1.362 56.225 54.840 0.039 0.000 0.763 266 L CB -0.642 41.451 42.059 0.056 0.000 0.908 266 L HN -0.033 nan 8.230 nan 0.000 0.437 267 K N -0.530 119.879 120.400 0.014 0.000 2.147 267 K HA -0.137 4.183 4.320 -0.000 0.000 0.205 267 K C 2.046 178.632 176.600 -0.022 0.000 1.049 267 K CA 1.679 57.965 56.287 -0.002 0.000 0.936 267 K CB -0.219 32.282 32.500 0.002 0.000 0.722 267 K HN 0.265 nan 8.250 nan 0.000 0.446 268 T N 1.033 115.572 114.554 -0.024 0.000 2.777 268 T HA -0.186 4.164 4.350 -0.000 0.000 0.266 268 T C 1.865 176.515 174.700 -0.083 0.000 1.040 268 T CA 1.194 63.263 62.100 -0.052 0.000 1.141 268 T CB -0.067 68.778 68.868 -0.039 0.000 0.868 268 T HN 0.319 nan 8.240 nan 0.000 0.444 269 Q N 0.352 120.122 119.800 -0.049 0.000 2.119 269 Q HA 0.014 4.354 4.340 -0.000 0.000 0.201 269 Q C 2.123 178.082 176.000 -0.068 0.000 0.972 269 Q CA 0.946 56.716 55.803 -0.055 0.000 0.847 269 Q CB -0.282 28.474 28.738 0.030 0.000 0.903 269 Q HN 0.483 nan 8.270 nan 0.000 0.433 270 L N 0.529 121.731 121.223 -0.035 0.000 2.353 270 L HA -0.158 4.182 4.340 -0.000 0.000 0.220 270 L C 1.666 178.506 176.870 -0.051 0.000 1.133 270 L CA 0.998 55.826 54.840 -0.020 0.000 0.798 270 L CB -0.212 41.843 42.059 -0.006 0.000 0.922 270 L HN 0.275 nan 8.230 nan 0.000 0.445 271 E N -0.200 119.936 120.200 -0.106 0.000 2.435 271 E HA 0.007 4.357 4.350 -0.000 0.000 0.195 271 E C 0.396 176.856 176.600 -0.234 0.000 1.029 271 E CA 0.019 56.336 56.400 -0.137 0.000 0.865 271 E CB 0.261 29.873 29.700 -0.146 0.000 0.833 271 E HN 0.443 nan 8.360 nan 0.000 0.510 272 R N 1.487 121.789 120.500 -0.331 0.000 2.404 272 R HA 0.215 4.555 4.340 -0.000 0.000 0.291 272 R C -0.040 176.095 176.300 -0.276 0.000 1.025 272 R CA -0.271 55.483 56.100 -0.577 0.000 0.991 272 R CB 1.087 30.796 30.300 -0.985 0.000 1.053 272 R HN 0.024 nan 8.270 nan 0.000 0.479 273 E N 4.005 124.126 120.200 -0.132 0.000 2.200 273 E HA 0.214 4.564 4.350 -0.000 0.000 0.283 273 E C -2.226 174.436 176.600 0.102 0.000 1.015 273 E CA -2.211 54.218 56.400 0.048 0.000 0.819 273 E CB 0.987 30.775 29.700 0.147 0.000 1.081 273 E HN 0.210 nan 8.360 nan 0.000 0.397 274 P HA 0.066 nan 4.420 nan 0.000 0.269 274 P C -1.044 176.094 177.300 -0.271 0.000 1.209 274 P CA -0.093 62.754 63.100 -0.422 0.000 0.776 274 P CB 0.608 31.555 31.700 -1.256 0.000 0.876 275 R N 1.419 121.820 120.500 -0.165 0.000 2.643 275 R HA 0.343 4.683 4.340 -0.000 0.000 0.272 275 R C -0.235 176.081 176.300 0.026 0.000 0.995 275 R CA -0.615 55.441 56.100 -0.073 0.000 1.032 275 R CB 0.148 30.381 30.300 -0.113 0.000 1.126 275 R HN 0.393 nan 8.270 nan 0.000 0.505 276 D N 1.506 121.943 120.400 0.062 0.000 2.488 276 D HA -0.042 4.598 4.640 -0.000 0.000 0.238 276 D C -0.022 176.350 176.300 0.120 0.000 1.138 276 D CA 0.609 54.647 54.000 0.063 0.000 0.873 276 D CB 0.245 41.067 40.800 0.036 0.000 1.183 276 D HN 0.120 nan 8.370 nan 0.000 0.458 277 F N 2.801 122.829 119.950 0.129 0.000 2.553 277 F HA 0.113 4.640 4.527 -0.000 0.000 0.356 277 F C -1.064 174.766 175.800 0.051 0.000 1.142 277 F CA -1.621 56.434 58.000 0.090 0.000 1.322 277 F CB -0.508 38.510 39.000 0.029 0.000 1.126 277 F HN 0.170 nan 8.300 nan 0.000 0.599 278 P HA 0.199 nan 4.420 nan 0.000 0.277 278 P C -1.205 176.106 177.300 0.018 0.000 1.271 278 P CA -0.504 62.666 63.100 0.116 0.000 0.795 278 P CB 1.138 32.890 31.700 0.086 0.000 1.101 279 K N -0.216 120.161 120.400 -0.039 0.000 2.267 279 K HA 0.546 4.866 4.320 -0.000 0.000 0.246 279 K C -0.724 175.753 176.600 -0.206 0.000 0.954 279 K CA -0.990 55.236 56.287 -0.103 0.000 0.824 279 K CB 1.482 33.944 32.500 -0.064 0.000 1.167 279 K HN 0.267 nan 8.250 nan 0.000 0.431 280 L N 2.062 123.083 121.223 -0.337 0.000 2.307 280 L HA 0.437 4.777 4.340 -0.000 0.000 0.284 280 L C -1.216 175.327 176.870 -0.545 0.000 1.023 280 L CA -0.038 54.497 54.840 -0.509 0.000 0.810 280 L CB 0.827 42.406 42.059 -0.801 0.000 1.231 280 L HN 0.395 nan 8.230 nan 0.000 0.423 281 K N 3.839 123.919 120.400 -0.533 0.000 2.435 281 K HA 0.400 4.720 4.320 -0.000 0.000 0.251 281 K C -1.693 174.598 176.600 -0.515 0.000 0.954 281 K CA -0.266 55.751 56.287 -0.449 0.000 0.820 281 K CB 1.608 33.989 32.500 -0.198 0.000 1.292 281 K HN 0.615 nan 8.250 nan 0.000 0.436 282 W N 0.039 121.286 121.300 -0.089 0.000 2.469 282 W HA 0.399 5.059 4.660 -0.000 0.000 0.320 282 W C 1.088 177.557 176.519 -0.084 0.000 1.086 282 W CA -0.742 56.533 57.345 -0.116 0.000 1.211 282 W CB 1.463 30.853 29.460 -0.117 0.000 1.298 282 W HN 0.781 nan 8.180 nan 0.000 0.525 283 A N 3.253 126.185 122.820 0.187 0.000 2.167 283 A HA 0.159 4.479 4.320 -0.000 0.000 0.214 283 A C 0.847 178.468 177.584 0.061 0.000 1.151 283 A CA 0.729 52.822 52.037 0.093 0.000 0.735 283 A CB -0.097 18.952 19.000 0.082 0.000 0.802 283 A HN 0.667 nan 8.150 nan 0.000 0.467 284 R N -0.939 119.592 120.500 0.053 0.000 2.855 284 R HA 0.481 4.821 4.340 -0.000 0.000 0.266 284 R C -0.352 175.911 176.300 -0.061 0.000 1.034 284 R CA -0.070 56.013 56.100 -0.030 0.000 0.944 284 R CB 1.550 31.792 30.300 -0.095 0.000 1.219 284 R HN 0.311 nan 8.270 nan 0.000 0.474 285 S N -0.181 115.464 115.700 -0.092 0.000 2.669 285 S HA 0.139 4.609 4.470 -0.000 0.000 0.270 285 S C 1.012 175.488 174.600 -0.207 0.000 1.225 285 S CA -0.680 57.457 58.200 -0.106 0.000 0.991 285 S CB 1.608 64.766 63.200 -0.070 0.000 0.987 285 S HN 0.774 nan 8.310 nan 0.000 0.552 286 K N 0.521 120.805 120.400 -0.193 0.000 2.063 286 K HA -0.198 4.122 4.320 -0.000 0.000 0.208 286 K C 1.577 178.053 176.600 -0.207 0.000 1.048 286 K CA 1.969 58.113 56.287 -0.238 0.000 0.928 286 K CB -0.402 32.006 32.500 -0.153 0.000 0.713 286 K HN 0.677 nan 8.250 nan 0.000 0.442 287 E N 0.960 121.075 120.200 -0.141 0.000 2.077 287 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 287 E C 1.866 178.388 176.600 -0.130 0.000 0.989 287 E CA 1.680 58.011 56.400 -0.114 0.000 0.800 287 E CB -0.054 29.599 29.700 -0.079 0.000 0.746 287 E HN 0.455 nan 8.360 nan 0.000 0.452 288 E N 0.111 120.226 120.200 -0.141 0.000 2.072 288 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 288 E C 2.151 178.634 176.600 -0.195 0.000 0.985 288 E CA 0.871 57.188 56.400 -0.139 0.000 0.801 288 E CB -0.158 29.470 29.700 -0.121 0.000 0.750 288 E HN 0.261 nan 8.360 nan 0.000 0.452 289 I N -0.016 120.370 120.570 -0.305 0.000 2.315 289 I HA -0.189 3.981 4.170 -0.000 0.000 0.248 289 I C 2.035 177.955 176.117 -0.327 0.000 1.117 289 I CA 1.085 62.116 61.300 -0.448 0.000 1.404 289 I CB -0.471 37.012 38.000 -0.862 0.000 1.071 289 I HN 0.349 nan 8.210 nan 0.000 0.419 290 G N 1.269 109.917 108.800 -0.254 0.000 5.353 290 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.283 290 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.283 290 G C 0.011 174.831 174.900 -0.133 0.000 1.457 290 G CA 0.532 45.536 45.100 -0.159 0.000 0.951 290 G HN 0.534 nan 8.290 nan 0.000 0.731 291 D N -0.983 119.351 120.400 -0.109 0.000 2.744 291 D HA 0.628 5.268 4.640 -0.000 0.000 0.304 291 D C 0.951 177.293 176.300 0.070 0.000 1.179 291 D CA -0.286 53.696 54.000 -0.031 0.000 1.024 291 D CB 0.137 40.931 40.800 -0.009 0.000 1.453 291 D HN 0.542 nan 8.370 nan 0.000 0.529 292 I N -0.017 120.632 120.570 0.131 0.000 2.530 292 I HA -0.131 4.039 4.170 -0.000 0.000 0.257 292 I C 0.544 176.821 176.117 0.266 0.000 1.179 292 I CA 1.469 62.907 61.300 0.230 0.000 1.440 292 I CB -0.331 37.720 38.000 0.085 0.000 1.087 292 I HN 0.306 nan 8.210 nan 0.000 0.440 293 D N -0.449 120.052 120.400 0.169 0.000 2.339 293 D HA 0.146 4.786 4.640 -0.000 0.000 0.217 293 D C 1.817 178.201 176.300 0.141 0.000 1.050 293 D CA 0.716 54.808 54.000 0.154 0.000 0.856 293 D CB 0.254 41.112 40.800 0.098 0.000 0.922 293 D HN 0.453 nan 8.370 nan 0.000 0.518 294 G N -0.070 108.791 108.800 0.102 0.000 3.088 294 G HA2 0.070 4.030 3.960 -0.000 0.000 0.217 294 G HA3 0.070 4.030 3.960 -0.000 0.000 0.217 294 G C 0.286 175.150 174.900 -0.061 0.000 1.159 294 G CA -0.335 44.752 45.100 -0.021 0.000 0.760 294 G HN -0.016 nan 8.290 nan 0.000 0.550 295 F N 1.075 121.026 119.950 0.002 0.000 2.418 295 F HA 0.482 5.009 4.527 -0.000 0.000 0.341 295 F C 0.829 176.712 175.800 0.139 0.000 1.120 295 F CA -0.010 58.017 58.000 0.045 0.000 1.232 295 F CB 1.155 40.225 39.000 0.118 0.000 1.175 295 F HN -0.205 nan 8.300 nan 0.000 0.569 296 K N 0.912 121.527 120.400 0.358 0.000 2.385 296 K HA 0.426 4.746 4.320 -0.000 0.000 0.248 296 K C 0.391 177.237 176.600 0.409 0.000 0.955 296 K CA -0.879 55.580 56.287 0.287 0.000 0.816 296 K CB 2.421 35.017 32.500 0.160 0.000 1.250 296 K HN 0.286 nan 8.250 nan 0.000 0.434 297 V N 1.746 121.814 119.914 0.258 0.000 2.278 297 V HA -0.297 3.823 4.120 -0.000 0.000 0.251 297 V C 1.984 178.258 176.094 0.300 0.000 1.062 297 V CA 2.050 64.469 62.300 0.198 0.000 1.038 297 V CB -0.561 31.288 31.823 0.043 0.000 0.646 297 V HN 0.850 nan 8.190 nan 0.000 0.447 298 E N -0.205 120.124 120.200 0.215 0.000 2.463 298 E HA -0.220 4.130 4.350 -0.000 0.000 0.201 298 E C 1.321 178.050 176.600 0.216 0.000 1.045 298 E CA 1.061 57.567 56.400 0.178 0.000 0.872 298 E CB -0.506 29.260 29.700 0.110 0.000 0.797 298 E HN 0.596 nan 8.360 nan 0.000 0.538 299 D N 0.464 121.050 120.400 0.310 0.000 2.234 299 D HA -0.031 4.609 4.640 -0.000 0.000 0.205 299 D C -0.119 176.337 176.300 0.260 0.000 0.962 299 D CA 0.425 54.574 54.000 0.248 0.000 0.855 299 D CB -0.148 40.763 40.800 0.185 0.000 0.951 299 D HN 0.152 nan 8.370 nan 0.000 0.500 300 F N 1.218 121.304 119.950 0.226 0.000 2.439 300 F HA 0.152 4.679 4.527 -0.000 0.000 0.356 300 F C 0.408 176.167 175.800 -0.068 0.000 1.161 300 F CA -0.440 57.586 58.000 0.043 0.000 1.151 300 F CB 0.585 39.585 39.000 -0.001 0.000 1.222 300 F HN -0.388 nan 8.300 nan 0.000 0.558 301 V N 5.256 125.149 119.914 -0.036 0.000 2.288 301 V HA 0.224 4.344 4.120 -0.000 0.000 0.266 301 V C -0.068 175.953 176.094 -0.121 0.000 1.048 301 V CA -0.695 61.574 62.300 -0.052 0.000 0.842 301 V CB 0.912 32.704 31.823 -0.052 0.000 1.064 301 V HN 0.372 nan 8.190 nan 0.000 0.472 302 V N 6.376 126.238 119.914 -0.088 0.000 2.364 302 V HA 0.354 4.474 4.120 -0.000 0.000 0.272 302 V C 0.380 176.441 176.094 -0.055 0.000 1.036 302 V CA -0.465 61.764 62.300 -0.117 0.000 0.880 302 V CB 1.127 32.859 31.823 -0.151 0.000 0.991 302 V HN 0.986 nan 8.190 nan 0.000 0.460 303 E N 3.531 123.698 120.200 -0.054 0.000 2.207 303 E HA 0.667 5.017 4.350 -0.000 0.000 0.270 303 E C 0.617 177.229 176.600 0.020 0.000 0.927 303 E CA -0.389 56.004 56.400 -0.012 0.000 0.799 303 E CB 1.942 31.626 29.700 -0.027 0.000 1.172 303 E HN 0.808 nan 8.360 nan 0.000 0.404 304 G N 1.724 110.547 108.800 0.038 0.000 2.136 304 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.242 304 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.242 304 G C -0.448 174.519 174.900 0.111 0.000 0.989 304 G CA 0.362 45.491 45.100 0.048 0.000 0.682 304 G HN 0.683 nan 8.290 nan 0.000 0.522 305 Y N 1.177 121.458 120.300 -0.032 0.000 2.480 305 Y HA 0.497 5.047 4.550 -0.000 0.000 0.341 305 Y C 0.632 176.505 175.900 -0.045 0.000 1.031 305 Y CA -0.279 57.805 58.100 -0.026 0.000 1.295 305 Y CB 0.434 38.873 38.460 -0.035 0.000 1.162 305 Y HN 0.082 nan 8.280 nan 0.000 0.523 306 K N 9.070 129.295 120.400 -0.292 0.000 2.842 306 K HA 0.271 4.591 4.320 -0.000 0.000 0.176 306 K C -2.803 173.495 176.600 -0.503 0.000 1.080 306 K CA -1.715 54.340 56.287 -0.387 0.000 0.954 306 K CB 0.910 33.266 32.500 -0.240 0.000 1.203 306 K HN 0.447 nan 8.250 nan 0.000 0.611 307 P HA 0.166 nan 4.420 nan 0.000 0.278 307 P C -0.439 176.661 177.300 -0.334 0.000 1.266 307 P CA -0.519 62.302 63.100 -0.464 0.000 0.807 307 P CB 0.878 32.247 31.700 -0.551 0.000 1.094 308 W N -0.097 121.117 121.300 -0.144 0.000 1.870 308 W HA 0.457 5.117 4.660 -0.000 0.000 0.428 308 W C 1.448 177.917 176.519 -0.083 0.000 1.853 308 W CA 0.196 57.483 57.345 -0.096 0.000 2.054 308 W CB -0.317 29.103 29.460 -0.067 0.000 1.431 308 W HN 0.364 nan 8.180 nan 0.000 0.739 309 G N 0.515 109.468 108.800 0.255 0.000 2.636 309 G HA2 0.248 4.208 3.960 -0.000 0.000 0.246 309 G HA3 0.248 4.208 3.960 -0.000 0.000 0.246 309 G C -0.502 174.453 174.900 0.090 0.000 1.216 309 G CA -0.787 44.383 45.100 0.117 0.000 0.854 309 G HN 0.436 nan 8.290 nan 0.000 0.572 310 K N -0.818 119.611 120.400 0.049 0.000 2.276 310 K HA 0.390 4.710 4.320 -0.000 0.000 0.259 310 K C -0.611 176.008 176.600 0.031 0.000 1.001 310 K CA -0.146 56.164 56.287 0.039 0.000 0.927 310 K CB 1.000 33.508 32.500 0.013 0.000 0.969 310 K HN 0.266 nan 8.250 nan 0.000 0.490 311 I N 2.294 122.879 120.570 0.025 0.000 2.439 311 I HA 0.112 4.282 4.170 -0.000 0.000 0.285 311 I C -0.889 175.219 176.117 -0.014 0.000 1.021 311 I CA -1.051 60.254 61.300 0.008 0.000 1.091 311 I CB 1.788 39.795 38.000 0.013 0.000 1.242 311 I HN 0.635 nan 8.210 nan 0.000 0.439 312 D N 8.482 128.870 120.400 -0.020 0.000 2.383 312 D HA 0.392 5.032 4.640 -0.000 0.000 0.252 312 D C -0.267 176.003 176.300 -0.051 0.000 1.166 312 D CA 0.494 54.475 54.000 -0.032 0.000 0.879 312 D CB 1.346 42.134 40.800 -0.021 0.000 1.164 312 D HN 0.356 nan 8.370 nan 0.000 0.462 313 M N 1.626 121.176 119.600 -0.083 0.000 2.324 313 M HA 0.172 4.652 4.480 -0.000 0.000 0.288 313 M C -0.264 176.012 176.300 -0.041 0.000 1.097 313 M CA -0.774 54.445 55.300 -0.135 0.000 0.928 313 M CB 3.234 35.551 32.600 -0.470 0.000 1.648 313 M HN 0.043 nan 8.290 nan 0.000 0.460 314 K N 3.381 123.829 120.400 0.080 0.000 2.249 314 K HA 0.476 4.796 4.320 -0.000 0.000 0.280 314 K C -0.855 175.791 176.600 0.077 0.000 1.033 314 K CA -0.318 55.999 56.287 0.051 0.000 0.946 314 K CB 1.247 33.763 32.500 0.028 0.000 1.005 314 K HN 0.791 nan 8.250 nan 0.000 0.469 315 M N 2.978 122.546 119.600 -0.053 0.000 2.180 315 M HA 0.127 4.607 4.480 -0.000 0.000 0.358 315 M C -0.905 175.263 176.300 -0.219 0.000 1.233 315 M CA -0.053 55.159 55.300 -0.148 0.000 1.114 315 M CB 1.231 33.720 32.600 -0.185 0.000 1.594 315 M HN 0.530 nan 8.290 nan 0.000 0.467 316 S N 4.014 119.487 115.700 -0.378 0.000 2.430 316 S HA 0.537 5.007 4.470 -0.000 0.000 0.289 316 S C 0.161 174.637 174.600 -0.207 0.000 1.143 316 S CA -0.840 57.175 58.200 -0.309 0.000 1.067 316 S CB 0.998 63.920 63.200 -0.463 0.000 0.964 316 S HN 0.797 nan 8.310 nan 0.000 0.485 317 A N 0.000 122.742 122.820 -0.130 0.000 2.254 317 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 317 A CA 0.000 51.949 52.037 -0.147 0.000 0.836 317 A CB 0.000 18.937 19.000 -0.104 0.000 0.831 317 A HN 0.000 nan 8.150 nan 0.000 0.486