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 3gvh_1_C DATA FIRST_RESID 2 DATA SEQUENCE ARNKIALIGS GMIGGTLAHL AGLKELGDVV LFDIAEGTPQ GKGLDIAESS DATA SEQUENCE PVDGFDAKFT GANDYAAIEG ADVVIVTAGV PXXXXXSRDD LLGINLKVME DATA SEQUENCE QVGAGIKKYA PEAFVICITN PLDAMVWALQ KFSGLPAHKV VGMAGVLDSA DATA SEQUENCE RFRYFLSEEF NVSVEDVTVF VLGGHGDSMV PLARYSTVAG IPLPDLVKMG DATA SEQUENCE WTSQDKLDKI IQRTRDGGAE IVGLLKTGSA FYAPAASAIQ MAESYLKDKK DATA SEQUENCE RVLPVAAQLS GQYGVKDMYV GVPTVIGANG VERIIEIDLD KDEKAQFDKS DATA SEQUENCE VASVAGLCEA CIGIAPSL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.589 177.584 0.009 0.000 1.274 2 A CA 0.000 52.043 52.037 0.009 0.000 0.836 2 A CB 0.000 19.007 19.000 0.012 0.000 0.831 3 R N 0.381 120.885 120.500 0.007 0.000 2.573 3 R HA 0.429 4.767 4.340 -0.003 0.000 0.272 3 R C -0.230 176.077 176.300 0.011 0.000 1.009 3 R CA -0.633 55.470 56.100 0.006 0.000 1.059 3 R CB 0.869 31.167 30.300 -0.002 0.000 1.112 3 R HN 0.826 nan 8.270 nan 0.000 0.517 4 N N 0.936 119.645 118.700 0.016 0.000 2.374 4 N HA -0.034 4.704 4.740 -0.003 0.000 0.241 4 N C -0.529 174.992 175.510 0.018 0.000 1.262 4 N CA 0.584 53.652 53.050 0.031 0.000 0.880 4 N CB 0.537 39.051 38.487 0.045 0.000 1.105 4 N HN 0.240 nan 8.380 nan 0.000 0.438 5 K N 2.012 122.431 120.400 0.032 0.000 2.376 5 K HA 0.443 4.761 4.320 -0.003 0.000 0.257 5 K C -1.522 175.097 176.600 0.031 0.000 0.939 5 K CA -0.452 55.845 56.287 0.016 0.000 0.809 5 K CB 0.822 33.332 32.500 0.018 0.000 1.121 5 K HN 0.438 nan 8.250 nan 0.000 0.425 6 I N 3.494 124.074 120.570 0.017 0.000 2.389 6 I HA 0.384 4.552 4.170 -0.003 0.000 0.288 6 I C -0.456 175.680 176.117 0.031 0.000 0.999 6 I CA -0.823 60.497 61.300 0.033 0.000 1.129 6 I CB 1.950 39.972 38.000 0.038 0.000 1.288 6 I HN 0.649 nan 8.210 nan 0.000 0.444 7 A N 7.939 130.780 122.820 0.035 0.000 2.288 7 A HA 0.796 5.114 4.320 -0.003 0.000 0.320 7 A C -0.707 176.908 177.584 0.052 0.000 1.217 7 A CA -0.463 51.600 52.037 0.043 0.000 0.840 7 A CB 0.608 19.627 19.000 0.032 0.000 1.179 7 A HN 0.713 nan 8.150 nan 0.000 0.504 8 L N 4.034 125.304 121.223 0.078 0.000 2.276 8 L HA 0.365 4.702 4.340 -0.003 0.000 0.286 8 L C -0.727 176.216 176.870 0.121 0.000 1.024 8 L CA -0.580 54.310 54.840 0.083 0.000 0.826 8 L CB 1.226 43.337 42.059 0.086 0.000 1.211 8 L HN 0.502 nan 8.230 nan 0.000 0.422 9 I N 3.764 124.400 120.570 0.110 0.000 2.282 9 I HA 0.528 4.695 4.170 -0.003 0.000 0.290 9 I C 0.729 176.947 176.117 0.168 0.000 1.090 9 I CA -0.273 61.134 61.300 0.179 0.000 1.231 9 I CB 0.064 38.133 38.000 0.115 0.000 1.434 9 I HN 0.772 nan 8.210 nan 0.000 0.487 10 G N 3.813 112.719 108.800 0.177 0.000 3.101 10 G HA2 -0.027 3.931 3.960 -0.003 0.000 0.672 10 G HA3 -0.027 3.931 3.960 -0.003 0.000 0.672 10 G C -0.323 174.596 174.900 0.033 0.000 1.331 10 G CA -0.873 44.275 45.100 0.081 0.000 0.925 10 G HN 0.379 nan 8.290 nan 0.000 0.596 11 S N 1.064 116.754 115.700 -0.017 0.000 2.809 11 S HA 0.535 5.002 4.470 -0.003 0.000 0.248 11 S C 1.336 175.891 174.600 -0.075 0.000 1.071 11 S CA 0.285 58.461 58.200 -0.040 0.000 1.059 11 S CB 0.613 63.779 63.200 -0.058 0.000 0.923 11 S HN 1.347 nan 8.310 nan 0.000 0.516 12 G N 1.537 110.289 108.800 -0.080 0.000 2.514 12 G HA2 0.226 4.184 3.960 -0.003 0.000 0.245 12 G HA3 0.226 4.184 3.960 -0.003 0.000 0.245 12 G C 1.136 175.921 174.900 -0.191 0.000 1.488 12 G CA -0.253 44.772 45.100 -0.126 0.000 1.063 12 G HN 0.203 nan 8.290 nan 0.000 0.557 13 M N -0.606 118.810 119.600 -0.307 0.000 2.132 13 M HA 0.020 4.498 4.480 -0.003 0.000 0.263 13 M C 2.627 178.728 176.300 -0.332 0.000 1.065 13 M CA 1.109 56.066 55.300 -0.572 0.000 1.122 13 M CB -1.134 30.749 32.600 -1.195 0.000 1.365 13 M HN 0.409 nan 8.290 nan 0.000 0.411 14 I N 0.060 120.552 120.570 -0.130 0.000 2.142 14 I HA -0.201 3.967 4.170 -0.003 0.000 0.240 14 I C 2.677 178.797 176.117 0.006 0.000 1.078 14 I CA 1.499 62.804 61.300 0.008 0.000 1.343 14 I CB -1.124 36.900 38.000 0.038 0.000 1.046 14 I HN 0.325 nan 8.210 nan 0.000 0.405 15 G N 0.605 109.397 108.800 -0.013 0.000 2.446 15 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.217 15 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.217 15 G C 1.715 176.627 174.900 0.022 0.000 1.168 15 G CA 0.926 46.034 45.100 0.013 0.000 0.771 15 G HN 0.510 nan 8.290 nan 0.000 0.551 16 G N 0.147 108.934 108.800 -0.021 0.000 2.440 16 G HA2 -0.164 3.794 3.960 -0.003 0.000 0.218 16 G HA3 -0.164 3.794 3.960 -0.003 0.000 0.218 16 G C 1.855 176.787 174.900 0.053 0.000 1.154 16 G CA 1.803 46.896 45.100 -0.012 0.000 0.767 16 G HN 0.409 nan 8.290 nan 0.000 0.552 17 T N 1.404 115.996 114.554 0.063 0.000 2.777 17 T HA 0.008 4.355 4.350 -0.003 0.000 0.266 17 T C 2.437 177.225 174.700 0.148 0.000 1.040 17 T CA 0.786 62.975 62.100 0.148 0.000 1.141 17 T CB -0.186 68.766 68.868 0.140 0.000 0.868 17 T HN 0.162 nan 8.240 nan 0.000 0.444 18 L N 0.895 122.182 121.223 0.107 0.000 2.042 18 L HA -0.150 4.188 4.340 -0.003 0.000 0.210 18 L C 3.050 179.996 176.870 0.125 0.000 1.076 18 L CA 1.431 56.330 54.840 0.099 0.000 0.749 18 L CB -0.684 41.422 42.059 0.080 0.000 0.893 18 L HN 0.261 nan 8.230 nan 0.000 0.432 19 A N -1.450 121.461 122.820 0.152 0.000 1.929 19 A HA -0.239 4.079 4.320 -0.003 0.000 0.216 19 A C 2.190 179.935 177.584 0.269 0.000 1.176 19 A CA 1.412 53.587 52.037 0.230 0.000 0.628 19 A CB -0.851 18.284 19.000 0.226 0.000 0.816 19 A HN 0.506 nan 8.150 nan 0.000 0.444 20 H N -0.454 118.657 119.070 0.068 0.000 2.293 20 H HA -0.040 4.514 4.556 -0.003 0.000 0.300 20 H C 1.989 177.310 175.328 -0.013 0.000 1.082 20 H CA 1.443 57.505 56.048 0.024 0.000 1.308 20 H CB -0.050 29.739 29.762 0.045 0.000 1.375 20 H HN 0.398 nan 8.280 nan 0.000 0.495 21 L N 0.275 121.515 121.223 0.028 0.000 2.042 21 L HA -0.185 4.152 4.340 -0.003 0.000 0.210 21 L C 2.998 179.827 176.870 -0.068 0.000 1.076 21 L CA 0.987 55.787 54.840 -0.067 0.000 0.749 21 L CB -0.417 41.644 42.059 0.003 0.000 0.893 21 L HN 0.358 nan 8.230 nan 0.000 0.432 22 A N 0.028 122.854 122.820 0.010 0.000 1.933 22 A HA -0.098 4.220 4.320 -0.003 0.000 0.218 22 A C 2.379 179.929 177.584 -0.056 0.000 1.175 22 A CA 1.657 53.699 52.037 0.008 0.000 0.628 22 A CB -1.134 17.904 19.000 0.063 0.000 0.814 22 A HN 0.446 nan 8.150 nan 0.000 0.444 23 G N -0.084 108.685 108.800 -0.051 0.000 2.414 23 G HA2 -0.135 3.823 3.960 -0.003 0.000 0.215 23 G HA3 -0.135 3.823 3.960 -0.003 0.000 0.215 23 G C 1.545 175.765 174.900 -1.133 0.000 1.188 23 G CA 0.944 45.833 45.100 -0.352 0.000 0.783 23 G HN 0.407 nan 8.290 nan 0.000 0.537 24 L N -0.027 120.634 121.223 -0.935 0.000 2.043 24 L HA -0.123 4.215 4.340 -0.003 0.000 0.212 24 L C 2.583 179.269 176.870 -0.308 0.000 1.075 24 L CA 1.487 55.950 54.840 -0.629 0.000 0.752 24 L CB -0.198 41.638 42.059 -0.372 0.000 0.891 24 L HN 0.185 nan 8.230 nan 0.000 0.432 25 K N -0.268 120.001 120.400 -0.218 0.000 2.417 25 K HA 0.066 4.384 4.320 -0.003 0.000 0.196 25 K C -0.138 176.426 176.600 -0.059 0.000 1.023 25 K CA -0.037 56.193 56.287 -0.096 0.000 1.122 25 K CB 0.302 32.765 32.500 -0.061 0.000 0.850 25 K HN 0.171 nan 8.250 nan 0.000 0.521 26 E N 0.458 120.606 120.200 -0.086 0.000 2.389 26 E HA -0.228 4.120 4.350 -0.003 0.000 0.243 26 E C 0.302 176.901 176.600 -0.001 0.000 1.154 26 E CA 0.020 56.416 56.400 -0.007 0.000 0.723 26 E CB -1.604 28.123 29.700 0.045 0.000 1.261 26 E HN 0.379 nan 8.360 nan 0.000 0.390 27 L N -0.957 120.257 121.223 -0.014 0.000 2.418 27 L HA 0.164 4.502 4.340 -0.003 0.000 0.218 27 L C 1.314 178.188 176.870 0.007 0.000 1.125 27 L CA 0.880 55.724 54.840 0.006 0.000 0.835 27 L CB 0.059 42.129 42.059 0.017 0.000 0.953 27 L HN 0.439 nan 8.230 nan 0.000 0.454 28 G N -1.223 107.567 108.800 -0.016 0.000 2.352 28 G HA2 -0.039 3.919 3.960 -0.003 0.000 0.283 28 G HA3 -0.039 3.919 3.960 -0.003 0.000 0.283 28 G C -1.836 173.004 174.900 -0.101 0.000 1.308 28 G CA -0.882 44.200 45.100 -0.031 0.000 0.892 28 G HN -0.154 nan 8.290 nan 0.000 0.504 29 D N -0.308 120.025 120.400 -0.111 0.000 2.341 29 D HA 0.504 5.142 4.640 -0.003 0.000 0.245 29 D C 0.055 176.238 176.300 -0.194 0.000 1.106 29 D CA 0.248 54.128 54.000 -0.199 0.000 0.905 29 D CB 1.825 42.553 40.800 -0.119 0.000 1.202 29 D HN 0.326 nan 8.370 nan 0.000 0.426 30 V N 1.928 121.657 119.914 -0.308 0.000 2.588 30 V HA 0.322 4.440 4.120 -0.003 0.000 0.304 30 V C -0.127 175.939 176.094 -0.046 0.000 1.042 30 V CA -0.818 61.393 62.300 -0.149 0.000 0.877 30 V CB 2.218 33.977 31.823 -0.107 0.000 0.996 30 V HN 0.232 nan 8.190 nan 0.000 0.425 31 V N 6.102 126.030 119.914 0.022 0.000 2.409 31 V HA 0.456 4.574 4.120 -0.003 0.000 0.291 31 V C -0.253 175.899 176.094 0.096 0.000 1.020 31 V CA -0.483 61.852 62.300 0.059 0.000 0.848 31 V CB 1.643 33.495 31.823 0.048 0.000 0.990 31 V HN 0.641 nan 8.190 nan 0.000 0.430 32 L N 5.716 127.002 121.223 0.106 0.000 2.255 32 L HA 0.487 4.825 4.340 -0.003 0.000 0.289 32 L C -0.563 176.360 176.870 0.089 0.000 1.046 32 L CA -0.108 54.790 54.840 0.097 0.000 0.816 32 L CB 0.796 42.898 42.059 0.073 0.000 1.197 32 L HN 0.605 nan 8.230 nan 0.000 0.427 33 F N 4.161 124.082 119.950 -0.049 0.000 2.450 33 F HA 0.556 5.081 4.527 -0.003 0.000 0.332 33 F C -0.240 175.491 175.800 -0.114 0.000 1.093 33 F CA -0.127 57.807 58.000 -0.110 0.000 1.003 33 F CB 1.114 40.020 39.000 -0.157 0.000 1.151 33 F HN 0.415 nan 8.300 nan 0.000 0.474 34 D N 4.800 124.579 120.400 -1.035 0.000 2.648 34 D HA 0.157 4.794 4.640 -0.003 0.000 0.244 34 D C 0.661 176.394 176.300 -0.945 0.000 1.244 34 D CA -0.334 53.216 54.000 -0.750 0.000 0.772 34 D CB 1.889 42.495 40.800 -0.323 0.000 1.379 34 D HN 0.665 nan 8.370 nan 0.000 0.428 35 I N -0.670 119.590 120.570 -0.516 0.000 2.439 35 I HA 0.190 4.357 4.170 -0.003 0.000 0.251 35 I C 0.985 176.954 176.117 -0.247 0.000 1.139 35 I CA 0.441 61.539 61.300 -0.336 0.000 1.438 35 I CB -0.237 37.687 38.000 -0.127 0.000 1.085 35 I HN 0.208 nan 8.210 nan 0.000 0.427 36 A N 2.395 125.090 122.820 -0.209 0.000 2.491 36 A HA 0.131 4.449 4.320 -0.003 0.000 0.261 36 A C 0.050 177.534 177.584 -0.167 0.000 1.101 36 A CA -0.084 51.860 52.037 -0.155 0.000 0.772 36 A CB -0.447 18.478 19.000 -0.124 0.000 1.043 36 A HN 0.551 nan 8.150 nan 0.000 0.501 37 E N 1.172 121.293 120.200 -0.132 0.000 2.414 37 E HA 0.368 4.716 4.350 -0.003 0.000 0.263 37 E C 1.382 177.923 176.600 -0.098 0.000 1.000 37 E CA 1.149 57.480 56.400 -0.116 0.000 0.914 37 E CB 0.443 30.091 29.700 -0.086 0.000 0.948 37 E HN 1.136 nan 8.360 nan 0.000 0.444 38 G N 2.362 111.106 108.800 -0.092 0.000 2.498 38 G HA2 -0.397 3.561 3.960 -0.003 0.000 0.229 38 G HA3 -0.397 3.561 3.960 -0.003 0.000 0.229 38 G C 1.354 176.208 174.900 -0.078 0.000 1.156 38 G CA 0.496 45.551 45.100 -0.075 0.000 0.680 38 G HN 0.568 nan 8.290 nan 0.000 0.512 39 T N 3.259 117.759 114.554 -0.090 0.000 2.607 39 T HA -0.077 4.271 4.350 -0.003 0.000 0.267 39 T C 0.286 174.935 174.700 -0.084 0.000 1.049 39 T CA 2.516 64.562 62.100 -0.090 0.000 1.162 39 T CB -1.080 67.729 68.868 -0.099 0.000 0.863 39 T HN 0.559 nan 8.240 nan 0.000 0.424 40 P HA -0.040 nan 4.420 nan 0.000 0.219 40 P C 1.311 178.586 177.300 -0.042 0.000 1.150 40 P CA 1.236 64.293 63.100 -0.071 0.000 0.814 40 P CB -0.062 31.576 31.700 -0.103 0.000 0.787 41 Q N 0.042 119.811 119.800 -0.053 0.000 2.084 41 Q HA -0.041 4.297 4.340 -0.003 0.000 0.202 41 Q C 2.550 178.533 176.000 -0.028 0.000 0.978 41 Q CA 2.091 57.876 55.803 -0.031 0.000 0.844 41 Q CB -1.514 27.201 28.738 -0.040 0.000 0.898 41 Q HN 0.279 nan 8.270 nan 0.000 0.426 42 G N 0.559 109.332 108.800 -0.044 0.000 2.402 42 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.216 42 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.216 42 G C 1.234 176.099 174.900 -0.058 0.000 1.162 42 G CA 0.609 45.679 45.100 -0.049 0.000 0.777 42 G HN 0.218 nan 8.290 nan 0.000 0.539 43 K N 0.184 120.547 120.400 -0.061 0.000 2.062 43 K HA 0.016 4.334 4.320 -0.003 0.000 0.205 43 K C 2.764 179.316 176.600 -0.080 0.000 1.051 43 K CA 0.759 57.001 56.287 -0.076 0.000 0.941 43 K CB -0.335 32.124 32.500 -0.069 0.000 0.719 43 K HN 0.252 nan 8.250 nan 0.000 0.440 44 G N 1.813 110.601 108.800 -0.021 0.000 2.446 44 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.217 44 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.217 44 G C 1.419 176.307 174.900 -0.020 0.000 1.168 44 G CA 0.580 45.705 45.100 0.041 0.000 0.771 44 G HN 0.117 nan 8.290 nan 0.000 0.551 45 L N 1.003 122.216 121.223 -0.017 0.000 2.017 45 L HA -0.008 4.329 4.340 -0.003 0.000 0.208 45 L C 2.280 179.102 176.870 -0.079 0.000 1.073 45 L CA 2.421 57.245 54.840 -0.025 0.000 0.745 45 L CB -0.716 41.332 42.059 -0.018 0.000 0.894 45 L HN 0.242 nan 8.230 nan 0.000 0.432 46 D N -0.492 119.847 120.400 -0.101 0.000 2.104 46 D HA -0.221 4.417 4.640 -0.003 0.000 0.194 46 D C 2.210 178.403 176.300 -0.179 0.000 0.994 46 D CA 1.833 55.761 54.000 -0.120 0.000 0.830 46 D CB -0.145 40.587 40.800 -0.114 0.000 0.959 46 D HN 0.464 nan 8.370 nan 0.000 0.452 47 I N 0.480 120.884 120.570 -0.277 0.000 2.226 47 I HA -0.247 3.921 4.170 -0.003 0.000 0.245 47 I C 2.527 178.395 176.117 -0.415 0.000 1.100 47 I CA 1.107 62.165 61.300 -0.404 0.000 1.374 47 I CB -0.326 37.289 38.000 -0.641 0.000 1.057 47 I HN 0.018 nan 8.210 nan 0.000 0.413 48 A N 0.430 122.997 122.820 -0.422 0.000 1.902 48 A HA -0.223 4.095 4.320 -0.003 0.000 0.217 48 A C 2.196 179.734 177.584 -0.076 0.000 1.181 48 A CA 1.652 53.621 52.037 -0.114 0.000 0.623 48 A CB -0.584 18.484 19.000 0.112 0.000 0.818 48 A HN 0.450 nan 8.150 nan 0.000 0.443 49 E N 0.098 120.246 120.200 -0.087 0.000 2.268 49 E HA -0.126 4.222 4.350 -0.003 0.000 0.195 49 E C 2.132 178.681 176.600 -0.085 0.000 0.995 49 E CA 1.124 57.481 56.400 -0.071 0.000 0.836 49 E CB -0.119 29.545 29.700 -0.059 0.000 0.763 49 E HN 0.793 nan 8.360 nan 0.000 0.491 50 S N 0.236 115.877 115.700 -0.097 0.000 2.496 50 S HA -0.084 4.384 4.470 -0.003 0.000 0.224 50 S C 2.031 176.538 174.600 -0.155 0.000 0.996 50 S CA 0.826 58.988 58.200 -0.064 0.000 0.927 50 S CB -0.017 63.188 63.200 0.009 0.000 0.774 50 S HN 0.229 nan 8.310 nan 0.000 0.524 51 S N 2.866 118.371 115.700 -0.325 0.000 2.399 51 S HA 0.069 4.536 4.470 -0.003 0.000 0.231 51 S C -0.806 173.471 174.600 -0.538 0.000 1.022 51 S CA 0.746 58.428 58.200 -0.863 0.000 0.983 51 S CB -1.901 60.826 63.200 -0.789 0.000 0.803 51 S HN 0.465 nan 8.310 nan 0.000 0.480 52 P HA 0.080 nan 4.420 nan 0.000 0.223 52 P C 1.492 178.722 177.300 -0.117 0.000 1.151 52 P CA 0.452 63.455 63.100 -0.162 0.000 0.787 52 P CB -0.135 31.507 31.700 -0.097 0.000 0.788 53 V N 0.385 120.237 119.914 -0.104 0.000 2.307 53 V HA -0.183 3.935 4.120 -0.003 0.000 0.245 53 V C 1.784 177.869 176.094 -0.014 0.000 1.045 53 V CA 2.070 64.347 62.300 -0.038 0.000 1.024 53 V CB -0.893 30.928 31.823 -0.004 0.000 0.651 53 V HN 0.134 nan 8.190 nan 0.000 0.449 54 D N -0.672 119.719 120.400 -0.014 0.000 2.346 54 D HA 0.146 4.784 4.640 -0.003 0.000 0.206 54 D C 1.762 178.094 176.300 0.053 0.000 1.001 54 D CA 1.168 55.217 54.000 0.083 0.000 0.871 54 D CB 0.684 41.650 40.800 0.277 0.000 0.943 54 D HN 0.532 nan 8.370 nan 0.000 0.518 55 G N 1.613 110.355 108.800 -0.096 0.000 2.141 55 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.242 55 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.242 55 G C 0.234 175.135 174.900 0.001 0.000 0.982 55 G CA 0.154 45.217 45.100 -0.061 0.000 0.662 55 G HN 0.355 nan 8.290 nan 0.000 0.527 56 F N 0.463 120.457 119.950 0.073 0.000 2.399 56 F HA 0.698 5.223 4.527 -0.003 0.000 0.342 56 F C -0.096 175.763 175.800 0.098 0.000 1.106 56 F CA -1.919 56.132 58.000 0.085 0.000 1.196 56 F CB 0.932 39.995 39.000 0.106 0.000 1.163 56 F HN -0.048 nan 8.300 nan 0.000 0.547 57 D N 3.115 123.660 120.400 0.242 0.000 2.427 57 D HA 0.550 5.187 4.640 -0.003 0.000 0.226 57 D C -0.794 175.619 176.300 0.188 0.000 1.076 57 D CA 0.055 54.146 54.000 0.151 0.000 0.849 57 D CB 1.624 42.472 40.800 0.081 0.000 1.052 57 D HN 0.876 nan 8.370 nan 0.000 0.515 58 A N 2.692 125.644 122.820 0.221 0.000 2.547 58 A HA 0.427 4.745 4.320 -0.003 0.000 0.297 58 A C -0.490 177.057 177.584 -0.062 0.000 1.056 58 A CA -0.841 51.225 52.037 0.049 0.000 0.688 58 A CB 1.678 20.686 19.000 0.014 0.000 1.282 58 A HN 0.273 nan 8.150 nan 0.000 0.400 59 K N 0.718 121.004 120.400 -0.191 0.000 2.218 59 K HA 0.555 4.873 4.320 -0.003 0.000 0.276 59 K C -1.566 174.779 176.600 -0.425 0.000 1.022 59 K CA 0.303 56.506 56.287 -0.140 0.000 0.946 59 K CB 0.717 33.175 32.500 -0.069 0.000 1.000 59 K HN 0.500 nan 8.250 nan 0.000 0.468 60 F N 0.642 120.631 119.950 0.065 0.000 2.477 60 F HA 0.259 4.784 4.527 -0.003 0.000 0.335 60 F C 0.024 175.844 175.800 0.034 0.000 1.130 60 F CA -0.731 57.304 58.000 0.058 0.000 0.948 60 F CB 2.192 41.234 39.000 0.071 0.000 1.154 60 F HN 0.267 nan 8.300 nan 0.000 0.439 61 T N 2.233 116.871 114.554 0.140 0.000 2.809 61 T HA 0.542 4.890 4.350 -0.003 0.000 0.284 61 T C 0.130 174.876 174.700 0.076 0.000 0.992 61 T CA -0.848 61.301 62.100 0.082 0.000 0.957 61 T CB 1.443 70.335 68.868 0.038 0.000 0.942 61 T HN 0.795 nan 8.240 nan 0.000 0.439 62 G N 1.666 110.496 108.800 0.049 0.000 2.356 62 G HA2 0.663 4.620 3.960 -0.003 0.000 0.298 62 G HA3 0.663 4.620 3.960 -0.003 0.000 0.298 62 G C -0.697 174.189 174.900 -0.023 0.000 1.145 62 G CA -0.551 44.554 45.100 0.008 0.000 0.850 62 G HN 0.966 nan 8.290 nan 0.000 0.487 63 A N 1.849 124.636 122.820 -0.053 0.000 2.539 63 A HA 0.667 4.985 4.320 -0.003 0.000 0.296 63 A C -0.008 177.430 177.584 -0.245 0.000 1.073 63 A CA -0.939 51.054 52.037 -0.073 0.000 0.700 63 A CB 1.386 20.399 19.000 0.022 0.000 1.296 63 A HN 0.617 nan 8.150 nan 0.000 0.405 64 N N 0.046 118.607 118.700 -0.232 0.000 2.204 64 N HA 0.187 4.925 4.740 -0.003 0.000 0.219 64 N C -1.185 174.221 175.510 -0.173 0.000 1.151 64 N CA -0.068 52.743 53.050 -0.398 0.000 0.867 64 N CB 0.849 39.178 38.487 -0.263 0.000 1.043 64 N HN 0.612 nan 8.380 nan 0.000 0.516 65 D N -0.941 119.496 120.400 0.061 0.000 2.787 65 D HA 0.136 4.774 4.640 -0.003 0.000 0.246 65 D C 0.097 176.507 176.300 0.183 0.000 1.150 65 D CA -0.753 53.347 54.000 0.167 0.000 0.864 65 D CB 0.899 41.731 40.800 0.053 0.000 1.481 65 D HN -0.089 nan 8.370 nan 0.000 0.509 66 Y N 2.029 122.403 120.300 0.123 0.000 2.556 66 Y HA -0.056 4.491 4.550 -0.004 0.000 0.290 66 Y C 2.234 177.831 175.900 -0.505 0.000 1.149 66 Y CA 1.316 59.285 58.100 -0.219 0.000 1.329 66 Y CB -0.244 38.156 38.460 -0.100 0.000 0.975 66 Y HN 0.575 nan 8.280 nan 0.000 0.561 67 A N -0.363 122.124 122.820 -0.555 0.000 2.066 67 A HA 0.012 4.330 4.320 -0.003 0.000 0.218 67 A C 2.416 179.722 177.584 -0.464 0.000 1.157 67 A CA 1.124 52.521 52.037 -1.067 0.000 0.670 67 A CB -0.871 17.773 19.000 -0.594 0.000 0.804 67 A HN 0.358 nan 8.150 nan 0.000 0.453 68 A N 0.693 123.384 122.820 -0.214 0.000 2.019 68 A HA -0.062 4.256 4.320 -0.003 0.000 0.219 68 A C 1.908 179.453 177.584 -0.065 0.000 1.164 68 A CA 1.313 53.298 52.037 -0.086 0.000 0.644 68 A CB -0.752 18.249 19.000 0.002 0.000 0.805 68 A HN 1.045 nan 8.150 nan 0.000 0.449 69 I N -2.549 117.973 120.570 -0.080 0.000 3.735 69 I HA 0.174 4.342 4.170 -0.003 0.000 0.310 69 I C 0.533 176.653 176.117 0.004 0.000 1.270 69 I CA -0.134 61.156 61.300 -0.017 0.000 1.207 69 I CB -0.305 37.700 38.000 0.009 0.000 1.013 69 I HN 0.237 nan 8.210 nan 0.000 0.452 70 E N 2.155 122.339 120.200 -0.027 0.000 2.465 70 E HA 0.172 4.520 4.350 -0.003 0.000 0.260 70 E C 1.308 177.938 176.600 0.050 0.000 0.980 70 E CA 1.015 57.446 56.400 0.051 0.000 0.927 70 E CB 0.309 30.039 29.700 0.049 0.000 0.934 70 E HN 0.600 nan 8.360 nan 0.000 0.459 71 G N 2.675 111.516 108.800 0.068 0.000 2.179 71 G HA2 -0.340 3.618 3.960 -0.003 0.000 0.260 71 G HA3 -0.340 3.618 3.960 -0.003 0.000 0.260 71 G C 0.322 175.252 174.900 0.051 0.000 0.977 71 G CA 0.097 45.230 45.100 0.054 0.000 0.641 71 G HN 0.885 nan 8.290 nan 0.000 0.533 72 A N 0.325 123.173 122.820 0.048 0.000 2.567 72 A HA 0.436 4.754 4.320 -0.003 0.000 0.240 72 A C 1.279 178.900 177.584 0.062 0.000 1.053 72 A CA 1.058 53.123 52.037 0.046 0.000 0.755 72 A CB 0.226 19.246 19.000 0.033 0.000 0.978 72 A HN 0.340 nan 8.150 nan 0.000 0.507 73 D N 0.926 121.377 120.400 0.085 0.000 2.213 73 D HA 0.060 4.698 4.640 -0.003 0.000 0.205 73 D C 0.030 176.407 176.300 0.129 0.000 0.961 73 D CA 1.284 55.372 54.000 0.146 0.000 0.853 73 D CB 0.264 41.178 40.800 0.189 0.000 0.967 73 D HN 0.277 nan 8.370 nan 0.000 0.496 74 V N 1.223 121.186 119.914 0.082 0.000 2.760 74 V HA 0.287 4.405 4.120 -0.003 0.000 0.309 74 V C -0.393 175.704 176.094 0.004 0.000 1.077 74 V CA -0.789 61.531 62.300 0.034 0.000 0.910 74 V CB 2.980 34.864 31.823 0.101 0.000 1.008 74 V HN -0.262 nan 8.190 nan 0.000 0.424 75 V N 5.746 125.628 119.914 -0.052 0.000 2.487 75 V HA 0.565 4.683 4.120 -0.003 0.000 0.298 75 V C -0.487 175.564 176.094 -0.072 0.000 1.028 75 V CA -0.393 61.879 62.300 -0.046 0.000 0.860 75 V CB 1.860 33.650 31.823 -0.055 0.000 0.991 75 V HN 0.704 nan 8.190 nan 0.000 0.427 76 I N 5.053 125.607 120.570 -0.028 0.000 2.382 76 I HA 0.455 4.622 4.170 -0.003 0.000 0.286 76 I C -0.569 175.547 176.117 -0.002 0.000 1.002 76 I CA -0.840 60.443 61.300 -0.027 0.000 1.135 76 I CB 1.922 39.924 38.000 0.003 0.000 1.288 76 I HN 0.246 nan 8.210 nan 0.000 0.448 77 V N 5.190 125.094 119.914 -0.016 0.000 2.333 77 V HA 0.217 4.335 4.120 -0.003 0.000 0.274 77 V C 0.988 177.094 176.094 0.020 0.000 1.028 77 V CA -0.159 62.146 62.300 0.009 0.000 0.851 77 V CB 1.107 32.925 31.823 -0.008 0.000 1.000 77 V HN 0.935 nan 8.190 nan 0.000 0.456 78 T N 0.979 115.556 114.554 0.039 0.000 3.040 78 T HA 0.375 4.723 4.350 -0.003 0.000 0.266 78 T C 0.785 175.510 174.700 0.042 0.000 1.005 78 T CA 0.427 62.549 62.100 0.036 0.000 0.906 78 T CB 0.421 69.308 68.868 0.031 0.000 1.082 78 T HN 0.742 nan 8.240 nan 0.000 0.531 79 A N 0.681 123.538 122.820 0.062 0.000 2.561 79 A HA 0.630 4.948 4.320 -0.003 0.000 0.234 79 A C 1.062 178.678 177.584 0.053 0.000 1.055 79 A CA 0.605 52.685 52.037 0.073 0.000 0.756 79 A CB -0.702 18.371 19.000 0.121 0.000 0.986 79 A HN 1.383 nan 8.150 nan 0.000 0.505 80 G N -0.876 107.950 108.800 0.042 0.000 2.350 80 G HA2 0.471 4.429 3.960 -0.003 0.000 0.276 80 G HA3 0.471 4.429 3.960 -0.003 0.000 0.276 80 G C -1.424 173.489 174.900 0.022 0.000 1.313 80 G CA 0.014 45.135 45.100 0.034 0.000 0.903 80 G HN 1.551 nan 8.290 nan 0.000 0.490 81 V N 2.349 122.276 119.914 0.021 0.000 2.808 81 V HA 0.693 4.810 4.120 -0.003 0.000 0.308 81 V C -1.752 174.351 176.094 0.015 0.000 1.099 81 V CA -0.792 61.517 62.300 0.014 0.000 0.920 81 V CB 2.168 33.999 31.823 0.013 0.000 1.014 81 V HN 0.913 nan 8.190 nan 0.000 0.425 89 R N 3.079 123.584 120.500 0.008 0.000 2.081 89 R HA -0.035 4.303 4.340 -0.003 0.000 0.235 89 R C 1.575 177.883 176.300 0.014 0.000 1.131 89 R CA 2.768 58.873 56.100 0.010 0.000 0.960 89 R CB -1.205 29.098 30.300 0.006 0.000 0.856 89 R HN 0.684 nan 8.270 nan 0.000 0.436 90 D N -0.161 120.247 120.400 0.013 0.000 2.264 90 D HA -0.101 4.537 4.640 -0.003 0.000 0.208 90 D C 1.812 178.125 176.300 0.021 0.000 0.966 90 D CA 1.474 55.485 54.000 0.018 0.000 0.864 90 D CB -0.938 39.872 40.800 0.016 0.000 0.933 90 D HN 0.746 nan 8.370 nan 0.000 0.499 91 D N -0.027 120.383 120.400 0.017 0.000 2.123 91 D HA 0.107 4.745 4.640 -0.003 0.000 0.200 91 D C 2.103 178.415 176.300 0.020 0.000 0.976 91 D CA 1.211 55.221 54.000 0.017 0.000 0.831 91 D CB -0.445 40.362 40.800 0.012 0.000 0.974 91 D HN 0.386 nan 8.370 nan 0.000 0.469 92 L N -0.024 121.211 121.223 0.020 0.000 1.994 92 L HA 0.006 4.344 4.340 -0.003 0.000 0.208 92 L C 2.518 179.407 176.870 0.032 0.000 1.071 92 L CA 1.497 56.351 54.840 0.024 0.000 0.745 92 L CB -0.450 41.623 42.059 0.022 0.000 0.892 92 L HN 0.341 nan 8.230 nan 0.000 0.431 93 L N -0.539 120.706 121.223 0.036 0.000 2.127 93 L HA -0.168 4.170 4.340 -0.003 0.000 0.211 93 L C 2.459 179.363 176.870 0.057 0.000 1.089 93 L CA 1.263 56.133 54.840 0.051 0.000 0.757 93 L CB -1.311 40.778 42.059 0.049 0.000 0.899 93 L HN 0.529 nan 8.230 nan 0.000 0.434 94 G N -0.070 108.757 108.800 0.044 0.000 2.403 94 G HA2 -0.152 3.806 3.960 -0.003 0.000 0.216 94 G HA3 -0.152 3.806 3.960 -0.003 0.000 0.216 94 G C 1.573 176.492 174.900 0.031 0.000 1.154 94 G CA 0.377 45.502 45.100 0.040 0.000 0.784 94 G HN 0.244 nan 8.290 nan 0.000 0.538 95 I N 0.926 121.513 120.570 0.027 0.000 2.163 95 I HA -0.127 4.041 4.170 -0.003 0.000 0.240 95 I C 2.488 178.621 176.117 0.026 0.000 1.081 95 I CA 0.878 62.190 61.300 0.021 0.000 1.353 95 I CB -0.142 37.869 38.000 0.018 0.000 1.054 95 I HN 0.029 nan 8.210 nan 0.000 0.407 96 N N 0.676 119.398 118.700 0.037 0.000 2.216 96 N HA -0.058 4.680 4.740 -0.003 0.000 0.183 96 N C 1.946 177.491 175.510 0.059 0.000 1.017 96 N CA 1.031 54.108 53.050 0.045 0.000 0.861 96 N CB -0.316 38.200 38.487 0.048 0.000 0.986 96 N HN 0.278 nan 8.380 nan 0.000 0.428 97 L N 1.423 122.695 121.223 0.081 0.000 2.079 97 L HA -0.230 4.107 4.340 -0.003 0.000 0.210 97 L C 2.731 179.605 176.870 0.008 0.000 1.081 97 L CA 1.738 56.651 54.840 0.122 0.000 0.752 97 L CB -0.584 41.578 42.059 0.171 0.000 0.896 97 L HN 0.277 nan 8.230 nan 0.000 0.433 98 K N -0.232 120.155 120.400 -0.021 0.000 2.057 98 K HA -0.133 4.185 4.320 -0.003 0.000 0.207 98 K C 1.906 178.454 176.600 -0.087 0.000 1.049 98 K CA 1.918 58.157 56.287 -0.080 0.000 0.931 98 K CB -1.377 31.100 32.500 -0.037 0.000 0.714 98 K HN 0.181 nan 8.250 nan 0.000 0.440 99 V N 1.125 121.026 119.914 -0.022 0.000 2.295 99 V HA -0.270 3.848 4.120 -0.003 0.000 0.246 99 V C 2.707 178.796 176.094 -0.008 0.000 1.049 99 V CA 1.882 64.188 62.300 0.010 0.000 1.024 99 V CB -0.471 31.377 31.823 0.041 0.000 0.648 99 V HN 0.522 nan 8.190 nan 0.000 0.447 100 M N -0.513 119.089 119.600 0.003 0.000 2.202 100 M HA -0.167 4.310 4.480 -0.003 0.000 0.262 100 M C 2.067 178.312 176.300 -0.092 0.000 1.063 100 M CA 1.447 56.767 55.300 0.033 0.000 1.097 100 M CB -1.241 31.466 32.600 0.177 0.000 1.382 100 M HN 0.463 nan 8.290 nan 0.000 0.413 101 E N -0.068 119.905 120.200 -0.378 0.000 2.028 101 E HA -0.202 4.146 4.350 -0.003 0.000 0.191 101 E C 2.120 178.511 176.600 -0.348 0.000 0.988 101 E CA 1.122 57.098 56.400 -0.707 0.000 0.799 101 E CB -0.032 29.160 29.700 -0.848 0.000 0.755 101 E HN 0.587 nan 8.360 nan 0.000 0.447 102 Q N 0.105 119.773 119.800 -0.219 0.000 2.050 102 Q HA -0.158 4.180 4.340 -0.003 0.000 0.202 102 Q C 2.349 178.196 176.000 -0.255 0.000 0.980 102 Q CA 1.482 57.198 55.803 -0.145 0.000 0.840 102 Q CB -0.059 28.689 28.738 0.017 0.000 0.898 102 Q HN 0.153 nan 8.270 nan 0.000 0.424 103 V N 0.536 120.363 119.914 -0.145 0.000 2.343 103 V HA -0.205 3.913 4.120 -0.003 0.000 0.247 103 V C 2.228 178.164 176.094 -0.263 0.000 1.051 103 V CA 1.947 64.136 62.300 -0.186 0.000 1.036 103 V CB -1.177 30.641 31.823 -0.009 0.000 0.654 103 V HN 0.557 nan 8.190 nan 0.000 0.451 104 G N -0.375 108.325 108.800 -0.166 0.000 2.440 104 G HA2 -0.222 3.736 3.960 -0.003 0.000 0.218 104 G HA3 -0.222 3.736 3.960 -0.003 0.000 0.218 104 G C 1.763 176.554 174.900 -0.182 0.000 1.154 104 G CA 1.086 46.116 45.100 -0.116 0.000 0.767 104 G HN 0.608 nan 8.290 nan 0.000 0.552 105 A N 0.816 123.489 122.820 -0.246 0.000 1.898 105 A HA 0.185 4.503 4.320 -0.003 0.000 0.216 105 A C 2.709 180.089 177.584 -0.341 0.000 1.181 105 A CA 2.064 53.948 52.037 -0.256 0.000 0.620 105 A CB -1.033 17.823 19.000 -0.241 0.000 0.819 105 A HN 0.514 nan 8.150 nan 0.000 0.442 106 G N -0.042 108.411 108.800 -0.578 0.000 2.402 106 G HA2 -0.154 3.804 3.960 -0.003 0.000 0.216 106 G HA3 -0.154 3.804 3.960 -0.003 0.000 0.216 106 G C 1.525 176.264 174.900 -0.269 0.000 1.162 106 G CA 1.090 45.809 45.100 -0.635 0.000 0.777 106 G HN 0.472 nan 8.290 nan 0.000 0.539 107 I N 0.395 120.809 120.570 -0.261 0.000 2.252 107 I HA -0.131 4.037 4.170 -0.003 0.000 0.245 107 I C 2.679 178.732 176.117 -0.107 0.000 1.102 107 I CA 1.392 62.617 61.300 -0.126 0.000 1.385 107 I CB -0.201 37.727 38.000 -0.121 0.000 1.064 107 I HN 0.148 nan 8.210 nan 0.000 0.414 108 K N 1.485 121.800 120.400 -0.143 0.000 2.063 108 K HA -0.266 4.052 4.320 -0.003 0.000 0.208 108 K C 2.247 178.751 176.600 -0.160 0.000 1.048 108 K CA 1.757 57.966 56.287 -0.129 0.000 0.928 108 K CB -0.028 32.395 32.500 -0.129 0.000 0.713 108 K HN 0.126 nan 8.250 nan 0.000 0.442 109 K N -0.966 119.285 120.400 -0.249 0.000 2.031 109 K HA -0.124 4.193 4.320 -0.003 0.000 0.205 109 K C 1.514 177.878 176.600 -0.393 0.000 1.049 109 K CA 1.389 57.425 56.287 -0.417 0.000 0.939 109 K CB 0.042 32.110 32.500 -0.720 0.000 0.717 109 K HN 0.168 nan 8.250 nan 0.000 0.438 110 Y N -1.410 118.851 120.300 -0.066 0.000 2.498 110 Y HA 0.352 4.900 4.550 -0.004 0.000 0.259 110 Y C 0.684 176.568 175.900 -0.028 0.000 1.086 110 Y CA 0.063 58.143 58.100 -0.034 0.000 1.287 110 Y CB 1.073 39.522 38.460 -0.017 0.000 1.146 110 Y HN 0.052 nan 8.280 nan 0.000 0.523 111 A N 0.365 123.237 122.820 0.086 0.000 2.992 111 A HA 0.369 4.687 4.320 -0.003 0.000 0.263 111 A C -1.930 175.659 177.584 0.008 0.000 0.928 111 A CA -0.768 51.297 52.037 0.047 0.000 1.061 111 A CB -0.123 18.898 19.000 0.036 0.000 1.173 111 A HN -0.023 nan 8.150 nan 0.000 0.482 112 P HA -0.088 nan 4.420 nan 0.000 0.226 112 P C 0.414 177.711 177.300 -0.005 0.000 1.153 112 P CA 1.103 64.192 63.100 -0.019 0.000 0.777 112 P CB 0.420 32.106 31.700 -0.024 0.000 0.794 113 E N -0.562 119.649 120.200 0.019 0.000 2.463 113 E HA 0.232 4.580 4.350 -0.003 0.000 0.193 113 E C 0.921 177.554 176.600 0.055 0.000 1.041 113 E CA -0.393 56.032 56.400 0.042 0.000 0.879 113 E CB -0.139 29.598 29.700 0.062 0.000 0.997 113 E HN 0.159 nan 8.360 nan 0.000 0.478 114 A N 1.090 123.923 122.820 0.022 0.000 2.425 114 A HA 0.184 4.502 4.320 -0.003 0.000 0.242 114 A C -0.303 177.262 177.584 -0.032 0.000 1.077 114 A CA -0.271 51.769 52.037 0.005 0.000 0.781 114 A CB -0.043 18.942 19.000 -0.024 0.000 1.020 114 A HN 0.160 nan 8.150 nan 0.000 0.494 115 F N 2.898 122.642 119.950 -0.345 0.000 2.424 115 F HA 0.489 5.014 4.527 -0.003 0.000 0.356 115 F C -0.232 175.395 175.800 -0.288 0.000 1.110 115 F CA -0.579 57.123 58.000 -0.497 0.000 1.161 115 F CB 0.836 39.085 39.000 -1.251 0.000 1.115 115 F HN 0.247 nan 8.300 nan 0.000 0.507 116 V N 8.263 127.809 119.914 -0.615 0.000 2.398 116 V HA 0.378 4.496 4.120 -0.003 0.000 0.286 116 V C 0.023 175.757 176.094 -0.600 0.000 1.026 116 V CA -0.699 61.334 62.300 -0.446 0.000 0.868 116 V CB 1.454 33.119 31.823 -0.264 0.000 0.982 116 V HN 0.567 nan 8.190 nan 0.000 0.443 117 I N 4.559 124.878 120.570 -0.418 0.000 2.382 117 I HA 0.354 4.522 4.170 -0.003 0.000 0.286 117 I C -0.154 175.866 176.117 -0.161 0.000 1.002 117 I CA -0.150 60.967 61.300 -0.306 0.000 1.135 117 I CB 1.476 39.350 38.000 -0.210 0.000 1.288 117 I HN 0.613 nan 8.210 nan 0.000 0.448 118 C N 7.242 126.460 119.300 -0.136 0.000 2.330 118 C HA 0.530 4.988 4.460 -0.003 0.000 0.344 118 C C 1.281 176.248 174.990 -0.038 0.000 1.273 118 C CA -0.221 58.746 59.018 -0.084 0.000 1.879 118 C CB -0.176 27.500 27.740 -0.106 0.000 2.376 118 C HN 0.860 nan 8.230 nan 0.000 0.534 119 I N 2.843 123.408 120.570 -0.008 0.000 4.323 119 I HA 0.049 4.217 4.170 -0.003 0.000 0.328 119 I C 1.009 177.148 176.117 0.036 0.000 1.310 119 I CA 0.264 61.579 61.300 0.024 0.000 1.186 119 I CB -0.050 37.970 38.000 0.034 0.000 1.130 119 I HN 0.611 nan 8.210 nan 0.000 0.411 120 T N 2.835 117.405 114.554 0.026 0.000 2.866 120 T HA 0.000 4.348 4.350 -0.003 0.000 0.293 120 T C 0.154 174.878 174.700 0.040 0.000 1.005 120 T CA 0.371 62.492 62.100 0.034 0.000 1.162 120 T CB -0.226 68.660 68.868 0.031 0.000 0.968 120 T HN 0.214 nan 8.240 nan 0.000 0.530 121 N N 3.823 122.553 118.700 0.049 0.000 2.503 121 N HA 0.274 5.011 4.740 -0.003 0.000 0.267 121 N C -2.434 173.103 175.510 0.045 0.000 1.214 121 N CA -1.444 51.638 53.050 0.054 0.000 0.959 121 N CB 0.562 39.085 38.487 0.061 0.000 1.142 121 N HN 0.376 nan 8.380 nan 0.000 0.455 122 P HA -0.012 nan 4.420 nan 0.000 0.282 122 P C 0.447 177.764 177.300 0.029 0.000 1.262 122 P CA -0.266 62.858 63.100 0.040 0.000 0.773 122 P CB 0.933 32.648 31.700 0.025 0.000 0.879 123 L N 3.749 124.988 121.223 0.028 0.000 1.994 123 L HA -0.124 4.214 4.340 -0.003 0.000 0.208 123 L C 1.228 178.091 176.870 -0.011 0.000 1.071 123 L CA 2.183 57.027 54.840 0.008 0.000 0.745 123 L CB -0.922 41.138 42.059 0.001 0.000 0.892 123 L HN 0.314 nan 8.230 nan 0.000 0.431 124 D N 0.123 120.511 120.400 -0.020 0.000 2.178 124 D HA -0.132 4.506 4.640 -0.003 0.000 0.202 124 D C 2.074 178.381 176.300 0.012 0.000 0.974 124 D CA 1.302 55.301 54.000 -0.002 0.000 0.841 124 D CB 0.297 41.080 40.800 -0.029 0.000 0.953 124 D HN 0.477 nan 8.370 nan 0.000 0.478 125 A N 1.136 123.953 122.820 -0.005 0.000 1.872 125 A HA -0.103 4.215 4.320 -0.003 0.000 0.214 125 A C 2.191 179.868 177.584 0.156 0.000 1.187 125 A CA 0.921 52.985 52.037 0.044 0.000 0.614 125 A CB -0.241 18.761 19.000 0.002 0.000 0.826 125 A HN 0.023 nan 8.150 nan 0.000 0.442 126 M N -0.552 119.095 119.600 0.077 0.000 2.175 126 M HA -0.072 4.405 4.480 -0.003 0.000 0.264 126 M C 2.257 178.549 176.300 -0.012 0.000 1.063 126 M CA 1.291 56.630 55.300 0.066 0.000 1.119 126 M CB -1.406 31.220 32.600 0.043 0.000 1.377 126 M HN 0.317 nan 8.290 nan 0.000 0.415 127 V N -0.750 119.107 119.914 -0.096 0.000 2.307 127 V HA -0.261 3.857 4.120 -0.003 0.000 0.245 127 V C 2.124 177.916 176.094 -0.503 0.000 1.045 127 V CA 1.998 64.116 62.300 -0.303 0.000 1.024 127 V CB -0.606 30.994 31.823 -0.372 0.000 0.651 127 V HN 0.652 nan 8.190 nan 0.000 0.449 128 W N 1.067 121.988 121.300 -0.631 0.000 2.304 128 W HA -0.305 4.353 4.660 -0.004 0.000 0.315 128 W C 2.302 178.647 176.519 -0.291 0.000 1.233 128 W CA 3.229 60.324 57.345 -0.417 0.000 1.261 128 W CB -0.610 28.795 29.460 -0.092 0.000 1.150 128 W HN 0.316 nan 8.180 nan 0.000 0.494 129 A N -0.175 122.537 122.820 -0.181 0.000 1.897 129 A HA -0.133 4.185 4.320 -0.003 0.000 0.215 129 A C 1.933 179.246 177.584 -0.452 0.000 1.181 129 A CA 1.587 53.342 52.037 -0.470 0.000 0.620 129 A CB -1.227 17.753 19.000 -0.034 0.000 0.821 129 A HN 0.418 nan 8.150 nan 0.000 0.443 130 L N 0.336 121.453 121.223 -0.176 0.000 2.042 130 L HA -0.238 4.100 4.340 -0.003 0.000 0.210 130 L C 2.602 179.365 176.870 -0.178 0.000 1.076 130 L CA 2.847 57.635 54.840 -0.087 0.000 0.749 130 L CB -0.698 41.302 42.059 -0.098 0.000 0.893 130 L HN 0.629 nan 8.230 nan 0.000 0.432 131 Q N -0.719 118.910 119.800 -0.284 0.000 2.230 131 Q HA -0.171 4.167 4.340 -0.003 0.000 0.202 131 Q C 1.938 177.787 176.000 -0.251 0.000 0.963 131 Q CA 1.666 57.340 55.803 -0.216 0.000 0.866 131 Q CB -0.444 28.223 28.738 -0.120 0.000 0.931 131 Q HN 0.473 nan 8.270 nan 0.000 0.452 132 K N -0.575 119.560 120.400 -0.442 0.000 2.062 132 K HA -0.006 4.312 4.320 -0.003 0.000 0.205 132 K C 1.652 178.049 176.600 -0.339 0.000 1.051 132 K CA 1.208 57.202 56.287 -0.489 0.000 0.941 132 K CB -0.153 31.867 32.500 -0.800 0.000 0.719 132 K HN 0.170 nan 8.250 nan 0.000 0.440 133 F N 1.341 121.164 119.950 -0.210 0.000 2.146 133 F HA -0.191 4.334 4.527 -0.003 0.000 0.298 133 F C 2.833 178.543 175.800 -0.150 0.000 1.096 133 F CA 1.447 59.349 58.000 -0.163 0.000 1.275 133 F CB -1.045 37.866 39.000 -0.148 0.000 1.008 133 F HN 0.058 nan 8.300 nan 0.000 0.480 134 S N -0.385 115.330 115.700 0.025 0.000 2.406 134 S HA 0.096 4.564 4.470 -0.003 0.000 0.228 134 S C 2.014 176.577 174.600 -0.062 0.000 1.020 134 S CA 0.794 58.967 58.200 -0.046 0.000 0.965 134 S CB -0.824 62.331 63.200 -0.076 0.000 0.798 134 S HN 0.632 nan 8.310 nan 0.000 0.488 135 G N 0.721 109.476 108.800 -0.075 0.000 2.168 135 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.257 135 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.257 135 G C -0.117 174.746 174.900 -0.062 0.000 0.997 135 G CA 0.460 45.516 45.100 -0.072 0.000 0.708 135 G HN 0.526 nan 8.290 nan 0.000 0.520 136 L N 0.994 122.175 121.223 -0.069 0.000 2.452 136 L HA 0.448 4.786 4.340 -0.003 0.000 0.267 136 L C -1.437 175.397 176.870 -0.059 0.000 1.188 136 L CA -1.596 53.204 54.840 -0.067 0.000 0.821 136 L CB 0.108 42.118 42.059 -0.082 0.000 1.102 136 L HN -0.086 nan 8.230 nan 0.000 0.470 137 P HA -0.006 nan 4.420 nan 0.000 0.262 137 P C -0.077 177.177 177.300 -0.077 0.000 1.182 137 P CA 0.125 63.187 63.100 -0.065 0.000 0.761 137 P CB 0.554 32.172 31.700 -0.135 0.000 0.795 138 A N 3.790 126.636 122.820 0.043 0.000 1.940 138 A HA -0.241 4.077 4.320 -0.003 0.000 0.219 138 A C 1.760 179.424 177.584 0.134 0.000 1.176 138 A CA 2.077 54.186 52.037 0.121 0.000 0.631 138 A CB -1.768 17.300 19.000 0.113 0.000 0.814 138 A HN 0.818 nan 8.150 nan 0.000 0.446 139 H N -1.939 117.196 119.070 0.109 0.000 2.561 139 H HA 0.145 4.699 4.556 -0.003 0.000 0.278 139 H C 1.083 176.548 175.328 0.228 0.000 1.014 139 H CA 1.321 57.453 56.048 0.140 0.000 1.211 139 H CB 0.117 29.941 29.762 0.103 0.000 1.365 139 H HN 0.241 nan 8.280 nan 0.000 0.594 140 K N 0.848 121.155 120.400 -0.155 0.000 2.387 140 K HA 0.254 4.572 4.320 -0.003 0.000 0.203 140 K C -0.666 175.902 176.600 -0.055 0.000 1.030 140 K CA -0.027 56.273 56.287 0.021 0.000 1.099 140 K CB 1.635 34.050 32.500 -0.142 0.000 0.863 140 K HN 0.169 nan 8.250 nan 0.000 0.529 141 V N 2.092 121.989 119.914 -0.028 0.000 2.483 141 V HA 0.377 4.495 4.120 -0.003 0.000 0.297 141 V C -0.257 175.852 176.094 0.024 0.000 1.027 141 V CA -1.060 61.175 62.300 -0.108 0.000 0.855 141 V CB 1.831 33.607 31.823 -0.078 0.000 0.995 141 V HN 0.008 nan 8.190 nan 0.000 0.424 142 V N 1.814 121.650 119.914 -0.130 0.000 3.130 142 V HA 1.075 5.193 4.120 -0.003 0.000 0.310 142 V C 0.054 176.114 176.094 -0.057 0.000 1.158 142 V CA -0.535 61.784 62.300 0.032 0.000 1.029 142 V CB 2.100 33.956 31.823 0.056 0.000 1.057 142 V HN 0.921 nan 8.190 nan 0.000 0.436 143 G N 2.199 111.016 108.800 0.028 0.000 2.415 143 G HA2 0.588 4.546 3.960 -0.003 0.000 0.327 143 G HA3 0.588 4.546 3.960 -0.003 0.000 0.327 143 G C -0.612 174.296 174.900 0.014 0.000 1.182 143 G CA -0.797 44.296 45.100 -0.011 0.000 0.924 143 G HN 0.850 nan 8.290 nan 0.000 0.470 144 M N 2.901 122.506 119.600 0.008 0.000 2.084 144 M HA 0.596 5.074 4.480 -0.003 0.000 0.351 144 M C 0.212 176.535 176.300 0.039 0.000 1.240 144 M CA -0.511 54.810 55.300 0.035 0.000 1.083 144 M CB 0.767 33.395 32.600 0.046 0.000 1.593 144 M HN 0.641 nan 8.290 nan 0.000 0.463 145 A N 4.303 127.131 122.820 0.013 0.000 1.535 145 A HA 0.328 4.646 4.320 -0.003 0.000 0.215 145 A C 1.399 178.999 177.584 0.026 0.000 1.813 145 A CA 0.516 52.518 52.037 -0.058 0.000 1.373 145 A CB -0.943 17.815 19.000 -0.404 0.000 1.304 145 A HN 0.743 nan 8.150 nan 0.000 0.391 146 G N 0.300 109.093 108.800 -0.012 0.000 2.422 146 G HA2 -0.044 3.914 3.960 -0.003 0.000 0.218 146 G HA3 -0.044 3.914 3.960 -0.003 0.000 0.218 146 G C 1.391 176.330 174.900 0.066 0.000 1.146 146 G CA 1.716 46.831 45.100 0.025 0.000 0.769 146 G HN 0.430 nan 8.290 nan 0.000 0.547 147 V N 0.639 120.591 119.914 0.064 0.000 2.407 147 V HA -0.126 3.992 4.120 -0.003 0.000 0.248 147 V C 2.637 178.781 176.094 0.083 0.000 1.055 147 V CA 1.614 63.954 62.300 0.066 0.000 1.049 147 V CB -0.344 31.516 31.823 0.062 0.000 0.662 147 V HN 0.387 nan 8.190 nan 0.000 0.455 148 L N 0.208 121.500 121.223 0.114 0.000 2.072 148 L HA -0.103 4.235 4.340 -0.003 0.000 0.205 148 L C 2.086 179.024 176.870 0.113 0.000 1.079 148 L CA 2.016 56.922 54.840 0.109 0.000 0.752 148 L CB -0.875 41.262 42.059 0.130 0.000 0.906 148 L HN 0.252 nan 8.230 nan 0.000 0.436 149 D N -0.898 119.610 120.400 0.179 0.000 2.117 149 D HA -0.195 4.443 4.640 -0.003 0.000 0.197 149 D C 2.331 178.745 176.300 0.190 0.000 0.987 149 D CA 1.528 55.638 54.000 0.183 0.000 0.829 149 D CB -0.173 40.764 40.800 0.228 0.000 0.961 149 D HN 0.460 nan 8.370 nan 0.000 0.460 150 S N 0.359 116.159 115.700 0.166 0.000 2.370 150 S HA -0.179 4.289 4.470 -0.003 0.000 0.226 150 S C 2.075 176.742 174.600 0.112 0.000 1.033 150 S CA 1.703 59.997 58.200 0.157 0.000 1.011 150 S CB -0.168 63.083 63.200 0.086 0.000 0.852 150 S HN 0.239 nan 8.310 nan 0.000 0.457 151 A N 2.163 125.024 122.820 0.068 0.000 1.865 151 A HA -0.115 4.203 4.320 -0.003 0.000 0.217 151 A C 2.306 179.877 177.584 -0.022 0.000 1.191 151 A CA 1.570 53.623 52.037 0.026 0.000 0.623 151 A CB -0.741 18.264 19.000 0.009 0.000 0.826 151 A HN 0.659 nan 8.150 nan 0.000 0.444 152 R N -1.887 118.568 120.500 -0.074 0.000 2.083 152 R HA -0.124 4.214 4.340 -0.003 0.000 0.237 152 R C 2.065 178.097 176.300 -0.446 0.000 1.137 152 R CA 1.508 57.395 56.100 -0.354 0.000 0.951 152 R CB -0.634 29.511 30.300 -0.258 0.000 0.851 152 R HN 0.550 nan 8.270 nan 0.000 0.434 153 F N 2.259 122.100 119.950 -0.181 0.000 2.095 153 F HA -0.145 4.380 4.527 -0.003 0.000 0.298 153 F C 2.130 177.936 175.800 0.010 0.000 1.104 153 F CA 1.500 59.509 58.000 0.016 0.000 1.232 153 F CB -0.411 38.647 39.000 0.097 0.000 0.987 153 F HN -0.136 nan 8.300 nan 0.000 0.475 154 R N -1.622 118.939 120.500 0.102 0.000 2.096 154 R HA -0.229 4.109 4.340 -0.003 0.000 0.235 154 R C 2.176 178.507 176.300 0.053 0.000 1.127 154 R CA 1.689 57.802 56.100 0.022 0.000 0.968 154 R CB -0.961 29.347 30.300 0.014 0.000 0.861 154 R HN 0.388 nan 8.270 nan 0.000 0.440 155 Y N 0.749 120.989 120.300 -0.100 0.000 2.145 155 Y HA -0.229 4.319 4.550 -0.004 0.000 0.286 155 Y C 1.711 177.624 175.900 0.022 0.000 1.145 155 Y CA 1.355 59.394 58.100 -0.102 0.000 1.148 155 Y CB -0.280 38.049 38.460 -0.219 0.000 0.981 155 Y HN -0.127 nan 8.280 nan 0.000 0.507 156 F N -0.041 119.876 119.950 -0.056 0.000 2.134 156 F HA -0.207 4.318 4.527 -0.003 0.000 0.299 156 F C 2.347 178.062 175.800 -0.142 0.000 1.097 156 F CA 1.173 59.098 58.000 -0.124 0.000 1.264 156 F CB -1.391 37.644 39.000 0.060 0.000 1.001 156 F HN 0.072 nan 8.300 nan 0.000 0.479 157 L N -0.113 121.201 121.223 0.153 0.000 2.046 157 L HA -0.225 4.113 4.340 -0.003 0.000 0.208 157 L C 2.694 179.577 176.870 0.021 0.000 1.077 157 L CA 1.618 56.491 54.840 0.056 0.000 0.747 157 L CB -0.938 41.240 42.059 0.198 0.000 0.896 157 L HN 0.272 nan 8.230 nan 0.000 0.432 158 S N -0.680 115.033 115.700 0.022 0.000 2.383 158 S HA -0.199 4.269 4.470 -0.003 0.000 0.229 158 S C 1.755 176.327 174.600 -0.047 0.000 1.030 158 S CA 1.178 59.399 58.200 0.035 0.000 1.002 158 S CB -0.293 62.915 63.200 0.013 0.000 0.829 158 S HN 0.436 nan 8.310 nan 0.000 0.467 159 E N 0.906 120.989 120.200 -0.195 0.000 2.112 159 E HA -0.046 4.302 4.350 -0.003 0.000 0.190 159 E C 2.121 178.632 176.600 -0.150 0.000 0.979 159 E CA 0.995 57.288 56.400 -0.178 0.000 0.814 159 E CB -0.331 29.209 29.700 -0.266 0.000 0.762 159 E HN 0.644 nan 8.360 nan 0.000 0.460 160 E N 0.512 120.566 120.200 -0.244 0.000 2.070 160 E HA -0.175 4.173 4.350 -0.003 0.000 0.197 160 E C 1.208 177.585 176.600 -0.373 0.000 1.004 160 E CA 1.340 57.498 56.400 -0.404 0.000 0.805 160 E CB -0.177 29.096 29.700 -0.712 0.000 0.744 160 E HN 0.163 nan 8.360 nan 0.000 0.451 161 F N -0.138 119.871 119.950 0.098 0.000 2.695 161 F HA 0.329 4.854 4.527 -0.003 0.000 0.303 161 F C 0.744 176.572 175.800 0.046 0.000 1.091 161 F CA 0.348 58.430 58.000 0.136 0.000 1.300 161 F CB -0.485 38.723 39.000 0.346 0.000 1.071 161 F HN 0.023 nan 8.300 nan 0.000 0.578 162 N N 1.362 120.148 118.700 0.142 0.000 2.758 162 N HA -0.164 4.574 4.740 -0.003 0.000 0.248 162 N C -0.755 174.818 175.510 0.106 0.000 1.076 162 N CA 0.372 53.468 53.050 0.078 0.000 0.696 162 N CB -0.744 37.760 38.487 0.028 0.000 0.979 162 N HN 0.173 nan 8.380 nan 0.000 0.550 163 V N -2.927 117.081 119.914 0.155 0.000 3.046 163 V HA 0.658 4.776 4.120 -0.003 0.000 0.316 163 V C 0.809 176.968 176.094 0.108 0.000 1.104 163 V CA -0.691 61.694 62.300 0.142 0.000 1.006 163 V CB 1.625 33.571 31.823 0.205 0.000 1.058 163 V HN 0.186 nan 8.190 nan 0.000 0.440 164 S N 0.482 116.235 115.700 0.088 0.000 2.558 164 S HA 0.052 4.520 4.470 -0.003 0.000 0.291 164 S C 1.298 175.946 174.600 0.080 0.000 1.306 164 S CA 0.076 58.321 58.200 0.074 0.000 1.056 164 S CB 0.912 64.147 63.200 0.059 0.000 0.836 164 S HN 2.022 nan 8.310 nan 0.000 0.504 165 V N 2.737 122.700 119.914 0.081 0.000 2.688 165 V HA -0.107 4.011 4.120 -0.003 0.000 0.256 165 V C 1.724 177.853 176.094 0.058 0.000 1.084 165 V CA 2.050 64.399 62.300 0.081 0.000 1.103 165 V CB -0.998 30.886 31.823 0.101 0.000 0.688 165 V HN 0.908 nan 8.190 nan 0.000 0.480 166 E N 0.160 120.389 120.200 0.049 0.000 2.427 166 E HA -0.078 4.270 4.350 -0.003 0.000 0.196 166 E C 0.991 177.609 176.600 0.030 0.000 1.028 166 E CA 0.917 57.338 56.400 0.035 0.000 0.864 166 E CB -0.048 29.670 29.700 0.031 0.000 0.813 166 E HN 0.687 nan 8.360 nan 0.000 0.514 167 D N 0.418 120.842 120.400 0.040 0.000 2.402 167 D HA 0.069 4.707 4.640 -0.003 0.000 0.216 167 D C -0.339 175.974 176.300 0.022 0.000 1.128 167 D CA 0.174 54.192 54.000 0.030 0.000 0.833 167 D CB 1.058 41.884 40.800 0.043 0.000 0.971 167 D HN -0.087 nan 8.370 nan 0.000 0.503 168 V N 0.839 120.769 119.914 0.028 0.000 2.483 168 V HA 0.372 4.490 4.120 -0.003 0.000 0.295 168 V C 0.388 176.472 176.094 -0.017 0.000 1.035 168 V CA -0.313 61.992 62.300 0.010 0.000 0.896 168 V CB 2.090 33.934 31.823 0.036 0.000 0.986 168 V HN -0.115 nan 8.190 nan 0.000 0.447 169 T N 4.151 118.681 114.554 -0.041 0.000 2.841 169 T HA 0.676 5.024 4.350 -0.003 0.000 0.283 169 T C -0.478 174.176 174.700 -0.077 0.000 1.000 169 T CA -0.452 61.627 62.100 -0.034 0.000 0.977 169 T CB 1.688 70.550 68.868 -0.009 0.000 0.979 169 T HN 0.769 nan 8.240 nan 0.000 0.446 170 V N 0.780 120.651 119.914 -0.072 0.000 2.914 170 V HA 0.861 4.979 4.120 -0.003 0.000 0.314 170 V C -1.392 174.771 176.094 0.115 0.000 1.084 170 V CA -1.232 61.006 62.300 -0.103 0.000 0.963 170 V CB 1.998 33.593 31.823 -0.379 0.000 1.025 170 V HN 0.806 nan 8.190 nan 0.000 0.432 171 F N 4.518 124.505 119.950 0.062 0.000 2.460 171 F HA 0.795 5.320 4.527 -0.004 0.000 0.341 171 F C -0.381 175.523 175.800 0.173 0.000 1.130 171 F CA -0.557 57.523 58.000 0.133 0.000 0.962 171 F CB 1.805 40.925 39.000 0.201 0.000 1.171 171 F HN 0.742 nan 8.300 nan 0.000 0.436 172 V N 5.445 125.354 119.914 -0.008 0.000 2.709 172 V HA 0.701 4.819 4.120 -0.003 0.000 0.308 172 V C -1.232 174.849 176.094 -0.023 0.000 1.062 172 V CA -0.849 61.511 62.300 0.100 0.000 0.901 172 V CB 1.520 33.431 31.823 0.147 0.000 1.003 172 V HN 0.765 nan 8.190 nan 0.000 0.425 173 L N 3.973 125.254 121.223 0.097 0.000 2.304 173 L HA 1.009 5.347 4.340 -0.003 0.000 0.268 173 L C 1.075 177.989 176.870 0.073 0.000 1.010 173 L CA 0.053 54.951 54.840 0.095 0.000 0.813 173 L CB 1.693 43.886 42.059 0.225 0.000 1.315 173 L HN 1.323 nan 8.230 nan 0.000 0.445 174 G N 0.172 108.989 108.800 0.030 0.000 2.542 174 G HA2 -0.009 3.949 3.960 -0.003 0.000 0.235 174 G HA3 -0.009 3.949 3.960 -0.003 0.000 0.235 174 G C -0.126 174.726 174.900 -0.081 0.000 1.286 174 G CA -0.317 44.744 45.100 -0.065 0.000 0.904 174 G HN 1.074 nan 8.290 nan 0.000 0.577 175 G N -2.285 106.453 108.800 -0.103 0.000 3.122 175 G HA2 0.642 4.600 3.960 -0.003 0.000 0.180 175 G HA3 0.642 4.600 3.960 -0.003 0.000 0.180 175 G C -0.477 174.354 174.900 -0.115 0.000 1.279 175 G CA -0.113 44.879 45.100 -0.181 0.000 0.987 175 G HN 0.838 nan 8.290 nan 0.000 0.589 176 H N -0.592 118.481 119.070 0.005 0.000 2.508 176 H HA 0.511 5.065 4.556 -0.003 0.000 0.358 176 H C 1.236 176.565 175.328 0.002 0.000 1.212 176 H CA 0.456 56.511 56.048 0.011 0.000 1.356 176 H CB 0.854 30.625 29.762 0.015 0.000 1.525 176 H HN 1.091 nan 8.280 nan 0.000 0.578 177 G N 1.900 110.791 108.800 0.152 0.000 2.561 177 G HA2 -0.348 3.610 3.960 -0.003 0.000 0.289 177 G HA3 -0.348 3.610 3.960 -0.003 0.000 0.289 177 G C 0.821 175.745 174.900 0.040 0.000 1.169 177 G CA 0.589 45.731 45.100 0.070 0.000 0.980 177 G HN 0.596 nan 8.290 nan 0.000 0.550 178 D N 0.962 121.375 120.400 0.023 0.000 2.269 178 D HA 0.042 4.680 4.640 -0.003 0.000 0.208 178 D C 2.683 178.982 176.300 -0.003 0.000 0.963 178 D CA 1.710 55.713 54.000 0.005 0.000 0.864 178 D CB -0.199 40.599 40.800 -0.002 0.000 0.936 178 D HN 0.590 nan 8.370 nan 0.000 0.505 179 S N -0.608 115.090 115.700 -0.003 0.000 2.562 179 S HA 0.009 4.477 4.470 -0.003 0.000 0.221 179 S C 0.940 175.526 174.600 -0.023 0.000 0.975 179 S CA -0.328 57.853 58.200 -0.032 0.000 0.918 179 S CB -0.142 63.026 63.200 -0.052 0.000 0.772 179 S HN 0.119 nan 8.310 nan 0.000 0.531 180 M N 2.464 122.072 119.600 0.013 0.000 2.228 180 M HA 0.287 4.765 4.480 -0.003 0.000 0.351 180 M C -1.437 174.893 176.300 0.049 0.000 1.233 180 M CA 0.018 55.340 55.300 0.037 0.000 1.129 180 M CB 0.939 33.576 32.600 0.062 0.000 1.604 180 M HN 0.053 nan 8.290 nan 0.000 0.457 181 V N 7.947 127.912 119.914 0.084 0.000 2.276 181 V HA 0.375 4.493 4.120 -0.003 0.000 0.268 181 V C -2.167 174.032 176.094 0.175 0.000 1.032 181 V CA -1.283 61.090 62.300 0.122 0.000 0.810 181 V CB 0.515 32.437 31.823 0.166 0.000 1.060 181 V HN 0.739 nan 8.190 nan 0.000 0.446 182 P HA 0.398 nan 4.420 nan 0.000 0.276 182 P C -1.049 176.402 177.300 0.252 0.000 1.244 182 P CA -0.500 62.767 63.100 0.278 0.000 0.801 182 P CB 1.880 33.761 31.700 0.302 0.000 1.006 183 L N 1.472 122.878 121.223 0.305 0.000 2.366 183 L HA 0.365 4.703 4.340 -0.003 0.000 0.266 183 L C 1.500 178.457 176.870 0.146 0.000 1.010 183 L CA -0.343 54.581 54.840 0.139 0.000 0.879 183 L CB 0.489 42.530 42.059 -0.030 0.000 1.228 183 L HN 0.431 nan 8.230 nan 0.000 0.439 184 A N 3.780 126.681 122.820 0.135 0.000 1.948 184 A HA -0.208 4.110 4.320 -0.003 0.000 0.220 184 A C 2.203 179.828 177.584 0.068 0.000 1.177 184 A CA 2.056 54.176 52.037 0.138 0.000 0.636 184 A CB -0.422 18.653 19.000 0.126 0.000 0.815 184 A HN 0.823 nan 8.150 nan 0.000 0.449 185 R N -2.823 117.673 120.500 -0.006 0.000 2.237 185 R HA -0.076 4.262 4.340 -0.003 0.000 0.219 185 R C 0.536 176.924 176.300 0.146 0.000 1.080 185 R CA 1.331 57.425 56.100 -0.010 0.000 0.995 185 R CB -0.313 29.915 30.300 -0.121 0.000 0.875 185 R HN 0.457 nan 8.270 nan 0.000 0.462 186 Y N 0.997 121.233 120.300 -0.106 0.000 2.607 186 Y HA 0.424 4.972 4.550 -0.003 0.000 0.266 186 Y C -0.140 175.753 175.900 -0.012 0.000 1.178 186 Y CA -1.351 56.658 58.100 -0.152 0.000 1.226 186 Y CB 0.584 38.743 38.460 -0.502 0.000 1.144 186 Y HN -0.040 nan 8.280 nan 0.000 0.528 187 S N 0.101 115.879 115.700 0.130 0.000 2.482 187 S HA 0.716 5.184 4.470 -0.003 0.000 0.303 187 S C 0.157 174.740 174.600 -0.029 0.000 1.091 187 S CA -0.568 57.648 58.200 0.027 0.000 1.057 187 S CB 2.269 65.438 63.200 -0.052 0.000 1.031 187 S HN 0.286 nan 8.310 nan 0.000 0.485 188 T N -1.472 113.042 114.554 -0.066 0.000 2.843 188 T HA 0.683 5.031 4.350 -0.003 0.000 0.302 188 T C -1.228 173.402 174.700 -0.118 0.000 1.232 188 T CA -0.745 61.294 62.100 -0.101 0.000 1.009 188 T CB 0.921 69.736 68.868 -0.088 0.000 1.254 188 T HN 0.268 nan 8.240 nan 0.000 0.504 189 V N 1.964 121.759 119.914 -0.200 0.000 2.357 189 V HA 0.670 4.788 4.120 -0.003 0.000 0.284 189 V C 1.077 177.075 176.094 -0.160 0.000 1.018 189 V CA 0.020 62.210 62.300 -0.182 0.000 0.841 189 V CB 0.031 31.660 31.823 -0.323 0.000 0.991 189 V HN 1.858 nan 8.190 nan 0.000 0.437 190 A N 4.182 126.954 122.820 -0.080 0.000 2.832 190 A HA -0.020 4.298 4.320 -0.003 0.000 0.280 190 A C 1.779 179.315 177.584 -0.079 0.000 1.464 190 A CA 1.380 53.382 52.037 -0.060 0.000 0.804 190 A CB -1.582 17.393 19.000 -0.043 0.000 1.020 190 A HN 2.576 nan 8.150 nan 0.000 0.563 191 G N -2.482 106.266 108.800 -0.087 0.000 2.195 191 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.246 191 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.246 191 G C 0.154 174.986 174.900 -0.113 0.000 0.984 191 G CA 0.244 45.292 45.100 -0.086 0.000 0.633 191 G HN 1.494 nan 8.290 nan 0.000 0.525 192 I N 3.084 123.554 120.570 -0.167 0.000 2.322 192 I HA 0.277 4.445 4.170 -0.003 0.000 0.292 192 I C -1.876 174.109 176.117 -0.219 0.000 1.060 192 I CA -2.078 59.090 61.300 -0.219 0.000 1.309 192 I CB 1.058 38.847 38.000 -0.351 0.000 1.415 192 I HN -0.103 nan 8.210 nan 0.000 0.492 193 P HA 0.078 nan 4.420 nan 0.000 0.269 193 P C 1.013 178.237 177.300 -0.127 0.000 1.215 193 P CA -0.273 62.766 63.100 -0.101 0.000 0.780 193 P CB 0.761 32.434 31.700 -0.047 0.000 0.898 194 L N 2.858 124.043 121.223 -0.064 0.000 2.021 194 L HA -0.185 4.153 4.340 -0.003 0.000 0.215 194 L C -0.592 176.269 176.870 -0.015 0.000 1.074 194 L CA 2.441 57.271 54.840 -0.017 0.000 0.760 194 L CB -2.188 39.923 42.059 0.087 0.000 0.889 194 L HN 0.418 nan 8.230 nan 0.000 0.433 195 P HA -0.121 nan 4.420 nan 0.000 0.217 195 P C 0.816 178.094 177.300 -0.037 0.000 1.150 195 P CA 1.280 64.376 63.100 -0.006 0.000 0.832 195 P CB -0.014 31.682 31.700 -0.007 0.000 0.787 196 D N -1.135 119.218 120.400 -0.080 0.000 2.224 196 D HA -0.053 4.585 4.640 -0.003 0.000 0.205 196 D C 1.917 178.117 176.300 -0.167 0.000 0.965 196 D CA 0.757 54.692 54.000 -0.108 0.000 0.852 196 D CB -0.701 40.021 40.800 -0.130 0.000 0.947 196 D HN 0.160 nan 8.370 nan 0.000 0.494 197 L N 0.026 121.103 121.223 -0.243 0.000 2.093 197 L HA -0.116 4.222 4.340 -0.003 0.000 0.208 197 L C 2.333 179.164 176.870 -0.065 0.000 1.085 197 L CA 0.464 55.083 54.840 -0.369 0.000 0.755 197 L CB -0.294 41.436 42.059 -0.549 0.000 0.904 197 L HN -0.035 nan 8.230 nan 0.000 0.435 198 V N 0.177 120.103 119.914 0.019 0.000 2.255 198 V HA -0.343 3.775 4.120 -0.003 0.000 0.247 198 V C 2.500 178.634 176.094 0.068 0.000 1.051 198 V CA 1.934 64.284 62.300 0.083 0.000 1.018 198 V CB -0.606 31.259 31.823 0.070 0.000 0.641 198 V HN 0.438 nan 8.190 nan 0.000 0.445 199 K N -0.306 120.110 120.400 0.027 0.000 1.991 199 K HA -0.172 4.146 4.320 -0.003 0.000 0.212 199 K C 1.969 178.602 176.600 0.055 0.000 1.049 199 K CA 1.818 58.123 56.287 0.030 0.000 0.932 199 K CB -0.385 32.118 32.500 0.005 0.000 0.717 199 K HN 0.332 nan 8.250 nan 0.000 0.441 200 M N 0.375 120.002 119.600 0.046 0.000 2.771 200 M HA -0.069 4.409 4.480 -0.003 0.000 0.246 200 M C 0.833 177.289 176.300 0.259 0.000 1.054 200 M CA 1.056 56.434 55.300 0.130 0.000 1.068 200 M CB -0.400 32.257 32.600 0.095 0.000 1.452 200 M HN 0.562 nan 8.290 nan 0.000 0.549 201 G N -1.154 107.767 108.800 0.203 0.000 2.180 201 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.263 201 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.263 201 G C 0.265 175.341 174.900 0.294 0.000 0.989 201 G CA 0.341 45.562 45.100 0.201 0.000 0.692 201 G HN 0.634 nan 8.290 nan 0.000 0.526 202 W N -0.160 121.182 121.300 0.071 0.000 2.425 202 W HA 0.368 5.026 4.660 -0.003 0.000 0.277 202 W C 1.718 178.388 176.519 0.251 0.000 1.231 202 W CA 1.482 58.907 57.345 0.134 0.000 1.248 202 W CB -0.006 29.489 29.460 0.057 0.000 1.117 202 W HN 0.415 nan 8.180 nan 0.000 0.568 203 T N -2.073 112.753 114.554 0.453 0.000 2.661 203 T HA 0.431 4.779 4.350 -0.003 0.000 0.305 203 T C -0.808 174.018 174.700 0.209 0.000 1.441 203 T CA -0.303 61.991 62.100 0.325 0.000 0.999 203 T CB 0.571 69.686 68.868 0.412 0.000 1.650 203 T HN -0.233 nan 8.240 nan 0.000 0.489 204 S N 0.691 116.477 115.700 0.145 0.000 2.648 204 S HA 0.474 4.942 4.470 -0.003 0.000 0.305 204 S C 0.813 175.470 174.600 0.094 0.000 1.094 204 S CA -0.493 57.768 58.200 0.101 0.000 0.983 204 S CB 1.777 65.018 63.200 0.069 0.000 1.101 204 S HN 0.712 nan 8.310 nan 0.000 0.514 205 Q N 0.840 120.685 119.800 0.075 0.000 2.124 205 Q HA -0.118 4.219 4.340 -0.003 0.000 0.202 205 Q C 1.381 177.412 176.000 0.053 0.000 0.977 205 Q CA 2.391 58.233 55.803 0.066 0.000 0.850 205 Q CB -0.683 28.085 28.738 0.050 0.000 0.901 205 Q HN 0.926 nan 8.270 nan 0.000 0.429 206 D N -0.656 119.768 120.400 0.040 0.000 2.144 206 D HA -0.130 4.508 4.640 -0.003 0.000 0.199 206 D C 1.434 177.744 176.300 0.017 0.000 0.984 206 D CA 1.139 55.153 54.000 0.023 0.000 0.834 206 D CB 0.131 40.941 40.800 0.016 0.000 0.955 206 D HN 0.201 nan 8.370 nan 0.000 0.465 207 K N -0.769 119.647 120.400 0.026 0.000 2.103 207 K HA -0.021 4.297 4.320 -0.003 0.000 0.204 207 K C 1.821 178.435 176.600 0.022 0.000 1.052 207 K CA 0.299 56.592 56.287 0.010 0.000 0.945 207 K CB 0.023 32.527 32.500 0.007 0.000 0.722 207 K HN 0.077 nan 8.250 nan 0.000 0.443 208 L N 1.679 122.942 121.223 0.067 0.000 2.012 208 L HA -0.222 4.116 4.340 -0.003 0.000 0.210 208 L C 1.571 178.479 176.870 0.065 0.000 1.073 208 L CA 1.851 56.757 54.840 0.110 0.000 0.748 208 L CB -0.667 41.481 42.059 0.148 0.000 0.891 208 L HN 0.192 nan 8.230 nan 0.000 0.431 209 D N -0.559 119.864 120.400 0.037 0.000 2.149 209 D HA -0.193 4.445 4.640 -0.003 0.000 0.198 209 D C 2.238 178.521 176.300 -0.028 0.000 0.990 209 D CA 1.070 55.074 54.000 0.007 0.000 0.839 209 D CB 0.017 40.822 40.800 0.008 0.000 0.948 209 D HN 0.289 nan 8.370 nan 0.000 0.460 210 K N 0.046 120.425 120.400 -0.034 0.000 2.097 210 K HA 0.014 4.332 4.320 -0.003 0.000 0.205 210 K C 2.251 178.786 176.600 -0.110 0.000 1.050 210 K CA 0.408 56.654 56.287 -0.069 0.000 0.938 210 K CB 0.047 32.505 32.500 -0.070 0.000 0.718 210 K HN 0.126 nan 8.250 nan 0.000 0.442 211 I N 0.695 121.217 120.570 -0.080 0.000 2.226 211 I HA -0.287 3.881 4.170 -0.003 0.000 0.245 211 I C 2.059 178.090 176.117 -0.144 0.000 1.100 211 I CA 1.211 62.468 61.300 -0.073 0.000 1.374 211 I CB -0.189 37.871 38.000 0.100 0.000 1.057 211 I HN 0.113 nan 8.210 nan 0.000 0.413 212 I N 0.255 120.706 120.570 -0.198 0.000 2.163 212 I HA -0.334 3.834 4.170 -0.003 0.000 0.243 212 I C 2.669 178.668 176.117 -0.196 0.000 1.085 212 I CA 1.380 62.481 61.300 -0.332 0.000 1.347 212 I CB -0.294 37.587 38.000 -0.199 0.000 1.044 212 I HN 0.249 nan 8.210 nan 0.000 0.408 213 Q N 1.002 120.729 119.800 -0.121 0.000 2.124 213 Q HA -0.229 4.109 4.340 -0.003 0.000 0.202 213 Q C 2.231 178.179 176.000 -0.087 0.000 0.977 213 Q CA 1.677 57.429 55.803 -0.086 0.000 0.850 213 Q CB -0.294 28.402 28.738 -0.070 0.000 0.901 213 Q HN 0.282 nan 8.270 nan 0.000 0.429 214 R N -1.079 119.342 120.500 -0.133 0.000 2.081 214 R HA -0.112 4.225 4.340 -0.003 0.000 0.235 214 R C 1.907 178.224 176.300 0.029 0.000 1.131 214 R CA 1.838 57.835 56.100 -0.171 0.000 0.960 214 R CB -0.294 29.707 30.300 -0.498 0.000 0.856 214 R HN 0.321 nan 8.270 nan 0.000 0.436 215 T N 0.531 115.143 114.554 0.097 0.000 2.708 215 T HA -0.127 4.221 4.350 -0.003 0.000 0.266 215 T C 1.753 176.492 174.700 0.065 0.000 1.037 215 T CA 1.478 63.674 62.100 0.159 0.000 1.146 215 T CB -0.177 68.646 68.868 -0.075 0.000 0.865 215 T HN 0.371 nan 8.240 nan 0.000 0.435 216 R N 1.084 121.582 120.500 -0.003 0.000 2.105 216 R HA -0.064 4.274 4.340 -0.003 0.000 0.239 216 R C 1.311 177.621 176.300 0.017 0.000 1.135 216 R CA 1.333 57.440 56.100 0.012 0.000 0.967 216 R CB -0.158 30.137 30.300 -0.008 0.000 0.861 216 R HN 0.374 nan 8.270 nan 0.000 0.442 217 D N -0.669 119.736 120.400 0.010 0.000 2.342 217 D HA 0.063 4.701 4.640 -0.003 0.000 0.221 217 D C 1.508 177.822 176.300 0.024 0.000 1.101 217 D CA 0.238 54.241 54.000 0.005 0.000 0.837 217 D CB 0.426 41.218 40.800 -0.013 0.000 0.938 217 D HN 0.297 nan 8.370 nan 0.000 0.508 218 G N 1.205 110.044 108.800 0.065 0.000 2.469 218 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.219 218 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.219 218 G C 1.621 176.546 174.900 0.042 0.000 1.150 218 G CA 1.066 46.236 45.100 0.116 0.000 0.763 218 G HN 0.385 nan 8.290 nan 0.000 0.561 219 G N 0.947 109.731 108.800 -0.027 0.000 2.404 219 G HA2 0.089 4.047 3.960 -0.003 0.000 0.215 219 G HA3 0.089 4.047 3.960 -0.003 0.000 0.215 219 G C 2.076 176.967 174.900 -0.015 0.000 1.174 219 G CA 1.471 46.540 45.100 -0.051 0.000 0.780 219 G HN 0.656 nan 8.290 nan 0.000 0.537 220 A N 0.657 123.470 122.820 -0.011 0.000 1.933 220 A HA -0.042 4.276 4.320 -0.003 0.000 0.218 220 A C 2.129 179.718 177.584 0.008 0.000 1.175 220 A CA 2.040 54.077 52.037 -0.001 0.000 0.628 220 A CB -0.461 18.538 19.000 -0.003 0.000 0.814 220 A HN 0.500 nan 8.150 nan 0.000 0.444 221 E N -0.181 120.029 120.200 0.016 0.000 2.058 221 E HA -0.192 4.156 4.350 -0.003 0.000 0.194 221 E C 1.797 178.415 176.600 0.029 0.000 0.997 221 E CA 1.450 57.863 56.400 0.023 0.000 0.801 221 E CB -0.148 29.575 29.700 0.038 0.000 0.746 221 E HN 0.525 nan 8.360 nan 0.000 0.450 222 I N 0.895 121.484 120.570 0.032 0.000 2.252 222 I HA -0.202 3.966 4.170 -0.003 0.000 0.245 222 I C 2.519 178.653 176.117 0.028 0.000 1.102 222 I CA 0.735 62.052 61.300 0.028 0.000 1.385 222 I CB -1.034 36.976 38.000 0.016 0.000 1.064 222 I HN 0.108 nan 8.210 nan 0.000 0.414 223 V N 1.437 121.366 119.914 0.024 0.000 2.407 223 V HA -0.203 3.915 4.120 -0.003 0.000 0.248 223 V C 2.656 178.764 176.094 0.024 0.000 1.055 223 V CA 2.035 64.351 62.300 0.027 0.000 1.049 223 V CB -1.326 30.508 31.823 0.019 0.000 0.662 223 V HN 0.521 nan 8.190 nan 0.000 0.455 224 G N -0.502 108.309 108.800 0.019 0.000 2.408 224 G HA2 -0.153 3.804 3.960 -0.003 0.000 0.217 224 G HA3 -0.153 3.804 3.960 -0.003 0.000 0.217 224 G C 1.554 176.465 174.900 0.019 0.000 1.150 224 G CA 0.702 45.811 45.100 0.016 0.000 0.776 224 G HN 0.475 nan 8.290 nan 0.000 0.542 225 L N -0.163 121.074 121.223 0.023 0.000 2.072 225 L HA 0.107 4.445 4.340 -0.003 0.000 0.205 225 L C 2.713 179.602 176.870 0.032 0.000 1.079 225 L CA 0.513 55.368 54.840 0.025 0.000 0.752 225 L CB -0.321 41.754 42.059 0.026 0.000 0.906 225 L HN 0.138 nan 8.230 nan 0.000 0.436 226 L N -0.928 120.319 121.223 0.040 0.000 2.395 226 L HA -0.078 4.260 4.340 -0.003 0.000 0.218 226 L C 1.514 178.412 176.870 0.046 0.000 1.130 226 L CA 0.196 55.069 54.840 0.055 0.000 0.826 226 L CB -0.191 41.916 42.059 0.081 0.000 0.941 226 L HN 0.260 nan 8.230 nan 0.000 0.451 227 K N -1.342 119.078 120.400 0.034 0.000 7.952 227 K HA -0.309 4.009 4.320 -0.003 0.000 0.482 227 K C 1.339 177.954 176.600 0.026 0.000 0.374 227 K CA 2.461 58.764 56.287 0.026 0.000 1.938 227 K CB -1.941 30.573 32.500 0.022 0.000 0.742 227 K HN 0.498 nan 8.250 nan 0.000 0.896 228 T N -1.255 113.318 114.554 0.032 0.000 3.266 228 T HA 0.563 4.911 4.350 -0.003 0.000 0.278 228 T C 0.425 175.142 174.700 0.029 0.000 1.010 228 T CA 0.561 62.676 62.100 0.025 0.000 0.909 228 T CB 0.865 69.744 68.868 0.018 0.000 1.122 228 T HN 0.674 nan 8.240 nan 0.000 0.536 229 G N 0.710 109.537 108.800 0.045 0.000 2.489 229 G HA2 0.552 4.510 3.960 -0.003 0.000 0.305 229 G HA3 0.552 4.510 3.960 -0.003 0.000 0.305 229 G C -1.095 173.850 174.900 0.075 0.000 1.311 229 G CA -0.204 44.928 45.100 0.054 0.000 0.813 229 G HN 0.733 nan 8.290 nan 0.000 0.480 230 S N -1.141 114.615 115.700 0.094 0.000 2.759 230 S HA 0.850 5.318 4.470 -0.003 0.000 0.310 230 S C 0.434 175.125 174.600 0.151 0.000 1.123 230 S CA 0.196 58.450 58.200 0.091 0.000 0.959 230 S CB 1.389 64.622 63.200 0.054 0.000 1.172 230 S HN 2.197 nan 8.310 nan 0.000 0.539 231 A N 0.392 123.259 122.820 0.078 0.000 2.498 231 A HA 0.526 4.844 4.320 -0.003 0.000 0.239 231 A C 0.269 177.913 177.584 0.100 0.000 1.068 231 A CA -0.180 51.871 52.037 0.024 0.000 0.766 231 A CB -0.843 18.146 19.000 -0.018 0.000 1.003 231 A HN 1.399 nan 8.150 nan 0.000 0.497 232 F N -1.223 118.671 119.950 -0.095 0.000 2.815 232 F HA 0.254 4.779 4.527 -0.003 0.000 0.328 232 F C 1.174 176.857 175.800 -0.196 0.000 0.982 232 F CA -0.317 57.578 58.000 -0.176 0.000 1.154 232 F CB -0.161 38.683 39.000 -0.260 0.000 0.980 232 F HN 0.442 nan 8.300 nan 0.000 0.603 233 Y N 2.171 122.276 120.300 -0.325 0.000 2.133 233 Y HA 0.043 4.591 4.550 -0.004 0.000 0.287 233 Y C 2.827 178.679 175.900 -0.080 0.000 1.134 233 Y CA 1.779 59.779 58.100 -0.167 0.000 1.133 233 Y CB -1.090 37.212 38.460 -0.263 0.000 0.987 233 Y HN 0.210 nan 8.280 nan 0.000 0.502 234 A N 0.021 122.866 122.820 0.042 0.000 1.898 234 A HA -0.089 4.229 4.320 -0.003 0.000 0.216 234 A C -0.163 177.441 177.584 0.032 0.000 1.181 234 A CA 1.457 53.504 52.037 0.015 0.000 0.620 234 A CB -1.825 17.156 19.000 -0.031 0.000 0.819 234 A HN 0.290 nan 8.150 nan 0.000 0.442 235 P HA -0.134 nan 4.420 nan 0.000 0.215 235 P C 1.789 179.128 177.300 0.064 0.000 1.157 235 P CA 2.028 65.161 63.100 0.055 0.000 0.868 235 P CB -0.135 31.600 31.700 0.058 0.000 0.788 236 A N 0.142 123.005 122.820 0.071 0.000 1.877 236 A HA -0.145 4.173 4.320 -0.003 0.000 0.216 236 A C 2.365 179.992 177.584 0.072 0.000 1.186 236 A CA 2.310 54.393 52.037 0.077 0.000 0.620 236 A CB -1.688 17.368 19.000 0.094 0.000 0.822 236 A HN 0.187 nan 8.150 nan 0.000 0.443 237 A N -0.550 122.313 122.820 0.071 0.000 1.940 237 A HA -0.106 4.212 4.320 -0.003 0.000 0.219 237 A C 2.443 180.058 177.584 0.052 0.000 1.176 237 A CA 2.230 54.300 52.037 0.056 0.000 0.631 237 A CB -0.838 18.188 19.000 0.043 0.000 0.814 237 A HN 0.473 nan 8.150 nan 0.000 0.446 238 S N -0.289 115.444 115.700 0.054 0.000 2.355 238 S HA 0.025 4.493 4.470 -0.003 0.000 0.222 238 S C 2.322 176.962 174.600 0.066 0.000 1.031 238 S CA 1.090 59.325 58.200 0.058 0.000 0.993 238 S CB -0.451 62.787 63.200 0.064 0.000 0.859 238 S HN 0.804 nan 8.310 nan 0.000 0.453 239 A N 1.739 124.598 122.820 0.065 0.000 1.930 239 A HA -0.018 4.300 4.320 -0.003 0.000 0.217 239 A C 1.972 179.603 177.584 0.077 0.000 1.175 239 A CA 0.970 53.046 52.037 0.066 0.000 0.627 239 A CB -0.576 18.456 19.000 0.053 0.000 0.815 239 A HN 0.389 nan 8.150 nan 0.000 0.443 240 I N 0.088 120.700 120.570 0.070 0.000 2.286 240 I HA -0.259 3.909 4.170 -0.003 0.000 0.248 240 I C 2.599 178.762 176.117 0.077 0.000 1.115 240 I CA 1.889 63.232 61.300 0.071 0.000 1.392 240 I CB -1.312 36.720 38.000 0.055 0.000 1.065 240 I HN 0.591 nan 8.210 nan 0.000 0.418 241 Q N 0.447 120.290 119.800 0.071 0.000 2.084 241 Q HA -0.202 4.136 4.340 -0.003 0.000 0.202 241 Q C 2.372 178.430 176.000 0.097 0.000 0.978 241 Q CA 1.508 57.353 55.803 0.070 0.000 0.844 241 Q CB 0.066 28.839 28.738 0.058 0.000 0.898 241 Q HN 0.412 nan 8.270 nan 0.000 0.426 242 M N -0.215 119.457 119.600 0.121 0.000 2.086 242 M HA -0.154 4.324 4.480 -0.003 0.000 0.261 242 M C 2.340 178.792 176.300 0.254 0.000 1.067 242 M CA 1.561 56.970 55.300 0.182 0.000 1.116 242 M CB -0.300 32.411 32.600 0.186 0.000 1.348 242 M HN 0.330 nan 8.290 nan 0.000 0.407 243 A N -0.048 122.911 122.820 0.231 0.000 1.908 243 A HA -0.236 4.082 4.320 -0.003 0.000 0.218 243 A C 1.992 179.708 177.584 0.220 0.000 1.181 243 A CA 2.112 54.307 52.037 0.263 0.000 0.627 243 A CB -0.808 18.298 19.000 0.176 0.000 0.818 243 A HN 0.593 nan 8.150 nan 0.000 0.445 244 E N -0.707 119.578 120.200 0.143 0.000 2.152 244 E HA -0.123 4.225 4.350 -0.003 0.000 0.192 244 E C 2.127 178.772 176.600 0.074 0.000 0.983 244 E CA 1.015 57.472 56.400 0.095 0.000 0.818 244 E CB -0.134 29.604 29.700 0.063 0.000 0.758 244 E HN 0.539 nan 8.360 nan 0.000 0.467 245 S N -0.816 114.934 115.700 0.083 0.000 2.383 245 S HA -0.188 4.280 4.470 -0.003 0.000 0.227 245 S C 1.738 176.343 174.600 0.008 0.000 1.026 245 S CA 1.101 59.327 58.200 0.044 0.000 0.981 245 S CB -0.398 62.835 63.200 0.056 0.000 0.818 245 S HN 0.532 nan 8.310 nan 0.000 0.472 246 Y N 1.848 122.079 120.300 -0.115 0.000 2.089 246 Y HA -0.035 4.513 4.550 -0.003 0.000 0.282 246 Y C 1.937 177.766 175.900 -0.118 0.000 1.139 246 Y CA 1.839 59.794 58.100 -0.242 0.000 1.123 246 Y CB -0.539 37.654 38.460 -0.445 0.000 0.980 246 Y HN 0.217 nan 8.280 nan 0.000 0.493 247 L N 0.128 121.370 121.223 0.031 0.000 2.083 247 L HA -0.212 4.126 4.340 -0.003 0.000 0.209 247 L C 1.861 178.673 176.870 -0.098 0.000 1.083 247 L CA 1.703 56.525 54.840 -0.031 0.000 0.752 247 L CB -0.386 41.726 42.059 0.089 0.000 0.899 247 L HN 0.161 nan 8.230 nan 0.000 0.433 248 K N -0.622 119.738 120.400 -0.067 0.000 2.372 248 K HA 0.013 4.331 4.320 -0.003 0.000 0.200 248 K C -0.054 176.494 176.600 -0.086 0.000 1.022 248 K CA -0.007 56.244 56.287 -0.061 0.000 1.125 248 K CB 0.191 32.675 32.500 -0.025 0.000 0.855 248 K HN 0.020 nan 8.250 nan 0.000 0.524 249 D N 1.859 122.173 120.400 -0.142 0.000 2.692 249 D HA -0.194 4.444 4.640 -0.003 0.000 0.233 249 D C 0.373 176.625 176.300 -0.079 0.000 1.172 249 D CA 0.855 54.770 54.000 -0.141 0.000 0.636 249 D CB -0.583 40.130 40.800 -0.144 0.000 1.028 249 D HN 0.206 nan 8.370 nan 0.000 0.419 250 K N 0.509 120.877 120.400 -0.054 0.000 2.217 250 K HA -0.030 4.287 4.320 -0.003 0.000 0.202 250 K C 0.778 177.364 176.600 -0.023 0.000 1.051 250 K CA 0.892 57.162 56.287 -0.029 0.000 0.952 250 K CB 0.094 32.588 32.500 -0.011 0.000 0.736 250 K HN 0.306 nan 8.250 nan 0.000 0.453 251 K N 1.176 121.562 120.400 -0.025 0.000 3.162 251 K HA -0.186 4.132 4.320 -0.003 0.000 0.268 251 K C -0.834 175.767 176.600 0.001 0.000 1.062 251 K CA 0.431 56.710 56.287 -0.013 0.000 0.769 251 K CB -1.417 31.072 32.500 -0.018 0.000 1.274 251 K HN 0.249 nan 8.250 nan 0.000 0.478 252 R N 0.424 120.930 120.500 0.010 0.000 2.643 252 R HA 0.165 4.503 4.340 -0.003 0.000 0.270 252 R C 0.482 176.797 176.300 0.024 0.000 1.061 252 R CA -0.258 55.853 56.100 0.018 0.000 1.107 252 R CB 0.705 31.021 30.300 0.026 0.000 0.999 252 R HN -0.039 nan 8.270 nan 0.000 0.460 253 V N 5.745 125.671 119.914 0.021 0.000 2.339 253 V HA 0.238 4.356 4.120 -0.003 0.000 0.261 253 V C 0.173 176.275 176.094 0.013 0.000 1.058 253 V CA -0.136 62.176 62.300 0.021 0.000 0.897 253 V CB 0.232 32.068 31.823 0.022 0.000 1.052 253 V HN 0.454 nan 8.190 nan 0.000 0.480 254 L N 7.404 128.639 121.223 0.020 0.000 2.362 254 L HA 0.586 4.924 4.340 -0.003 0.000 0.271 254 L C -2.463 174.405 176.870 -0.002 0.000 1.002 254 L CA -2.011 52.839 54.840 0.016 0.000 0.818 254 L CB 3.048 45.139 42.059 0.052 0.000 1.298 254 L HN 0.330 nan 8.230 nan 0.000 0.420 255 P HA 0.249 nan 4.420 nan 0.000 0.287 255 P C -0.936 176.368 177.300 0.007 0.000 1.307 255 P CA -0.153 62.918 63.100 -0.048 0.000 0.777 255 P CB 1.619 33.267 31.700 -0.087 0.000 0.883 256 V N 2.967 122.899 119.914 0.030 0.000 3.049 256 V HA 0.585 4.703 4.120 -0.003 0.000 0.309 256 V C -0.161 175.979 176.094 0.077 0.000 1.148 256 V CA -1.159 61.180 62.300 0.064 0.000 0.990 256 V CB 2.442 34.328 31.823 0.106 0.000 1.039 256 V HN 0.575 nan 8.190 nan 0.000 0.430 257 A N 2.556 125.436 122.820 0.101 0.000 2.347 257 A HA 0.827 5.145 4.320 -0.003 0.000 0.287 257 A C 0.156 177.920 177.584 0.301 0.000 1.199 257 A CA 0.448 52.588 52.037 0.173 0.000 0.851 257 A CB 0.010 19.107 19.000 0.161 0.000 1.118 257 A HN 1.489 nan 8.150 nan 0.000 0.525 258 A N 2.430 125.346 122.820 0.160 0.000 2.469 258 A HA 0.658 4.976 4.320 -0.003 0.000 0.299 258 A C -0.226 177.031 177.584 -0.546 0.000 1.098 258 A CA -0.643 51.363 52.037 -0.052 0.000 0.737 258 A CB 0.879 19.897 19.000 0.029 0.000 1.312 258 A HN 0.853 nan 8.150 nan 0.000 0.414 259 Q N 1.155 120.390 119.800 -0.942 0.000 2.297 259 Q HA 0.437 4.774 4.340 -0.003 0.000 0.267 259 Q C -1.182 174.672 176.000 -0.245 0.000 1.006 259 Q CA 0.047 55.388 55.803 -0.769 0.000 0.896 259 Q CB 0.269 28.661 28.738 -0.578 0.000 1.186 259 Q HN 0.648 nan 8.270 nan 0.000 0.392 260 L N 2.769 123.923 121.223 -0.116 0.000 2.343 260 L HA 0.385 4.723 4.340 -0.003 0.000 0.275 260 L C 0.195 177.076 176.870 0.017 0.000 1.056 260 L CA -0.528 54.319 54.840 0.011 0.000 0.804 260 L CB 1.663 43.783 42.059 0.102 0.000 1.203 260 L HN 0.736 nan 8.230 nan 0.000 0.440 261 S N -0.337 115.381 115.700 0.031 0.000 2.472 261 S HA 0.579 5.047 4.470 -0.003 0.000 0.191 261 S C 0.339 174.957 174.600 0.030 0.000 1.244 261 S CA 0.007 58.224 58.200 0.030 0.000 1.227 261 S CB 0.970 64.182 63.200 0.019 0.000 1.381 261 S HN 1.087 nan 8.310 nan 0.000 0.394 262 G N 0.919 109.746 108.800 0.045 0.000 2.699 262 G HA2 -0.168 3.790 3.960 -0.003 0.000 0.198 262 G HA3 -0.168 3.790 3.960 -0.003 0.000 0.198 262 G C -0.154 174.763 174.900 0.028 0.000 1.033 262 G CA -0.623 44.496 45.100 0.032 0.000 0.728 262 G HN 0.570 nan 8.290 nan 0.000 0.484 263 Q N -0.238 119.577 119.800 0.025 0.000 2.361 263 Q HA 0.499 4.837 4.340 -0.003 0.000 0.276 263 Q C 0.489 176.537 176.000 0.080 0.000 1.022 263 Q CA 0.381 56.153 55.803 -0.053 0.000 0.898 263 Q CB -0.063 28.655 28.738 -0.033 0.000 1.246 263 Q HN 0.604 nan 8.270 nan 0.000 0.410 264 Y N 0.126 120.431 120.300 0.009 0.000 4.538 264 Y HA -0.307 4.241 4.550 -0.003 0.000 0.225 264 Y C 1.256 177.217 175.900 0.103 0.000 1.074 264 Y CA 1.245 59.347 58.100 0.004 0.000 1.942 264 Y CB -1.950 36.493 38.460 -0.030 0.000 1.618 264 Y HN 0.992 nan 8.280 nan 0.000 0.642 265 G N -1.497 107.398 108.800 0.160 0.000 2.148 265 G HA2 -0.179 3.779 3.960 -0.003 0.000 0.254 265 G HA3 -0.179 3.779 3.960 -0.003 0.000 0.254 265 G C -0.190 174.794 174.900 0.140 0.000 0.981 265 G CA 0.033 45.212 45.100 0.132 0.000 0.670 265 G HN 0.684 nan 8.290 nan 0.000 0.528 266 V N 0.773 120.790 119.914 0.170 0.000 2.459 266 V HA 0.647 4.765 4.120 -0.003 0.000 0.295 266 V C 0.221 176.371 176.094 0.093 0.000 1.029 266 V CA -0.774 61.605 62.300 0.131 0.000 0.874 266 V CB 1.844 33.764 31.823 0.162 0.000 0.985 266 V HN 0.264 nan 8.190 nan 0.000 0.438 267 K N 2.156 122.597 120.400 0.068 0.000 2.318 267 K HA 0.420 4.738 4.320 -0.003 0.000 0.249 267 K C -0.409 176.236 176.600 0.075 0.000 0.942 267 K CA -0.793 55.531 56.287 0.061 0.000 0.808 267 K CB 1.740 34.272 32.500 0.052 0.000 1.189 267 K HN 0.719 nan 8.250 nan 0.000 0.428 268 D N 1.300 121.752 120.400 0.087 0.000 2.708 268 D HA -0.206 4.432 4.640 -0.003 0.000 0.236 268 D C -1.084 175.368 176.300 0.253 0.000 1.146 268 D CA 1.186 55.279 54.000 0.154 0.000 0.662 268 D CB -0.541 40.350 40.800 0.151 0.000 1.059 268 D HN 0.522 nan 8.370 nan 0.000 0.428 269 M N 0.174 119.880 119.600 0.176 0.000 2.470 269 M HA 0.417 4.894 4.480 -0.003 0.000 0.285 269 M C -1.457 174.927 176.300 0.141 0.000 1.213 269 M CA -0.856 54.544 55.300 0.167 0.000 0.901 269 M CB 1.476 34.069 32.600 -0.013 0.000 1.718 269 M HN -0.038 nan 8.290 nan 0.000 0.469 270 Y N 2.500 122.875 120.300 0.125 0.000 2.336 270 Y HA 0.587 5.135 4.550 -0.003 0.000 0.335 270 Y C -0.505 175.395 175.900 -0.000 0.000 1.046 270 Y CA -0.161 57.994 58.100 0.091 0.000 1.198 270 Y CB 1.137 39.675 38.460 0.131 0.000 1.182 270 Y HN 0.367 nan 8.280 nan 0.000 0.502 271 V N 2.060 122.023 119.914 0.081 0.000 3.007 271 V HA 0.522 4.640 4.120 -0.003 0.000 0.311 271 V C 0.105 176.225 176.094 0.043 0.000 1.120 271 V CA -1.311 60.999 62.300 0.017 0.000 0.980 271 V CB 2.147 33.953 31.823 -0.028 0.000 1.033 271 V HN 0.893 nan 8.190 nan 0.000 0.429 272 G N 1.877 110.679 108.800 0.005 0.000 2.356 272 G HA2 0.525 4.483 3.960 -0.003 0.000 0.273 272 G HA3 0.525 4.483 3.960 -0.003 0.000 0.273 272 G C -0.376 174.546 174.900 0.037 0.000 1.213 272 G CA 0.269 45.376 45.100 0.012 0.000 0.955 272 G HN 1.141 nan 8.290 nan 0.000 0.454 273 V N 0.223 120.160 119.914 0.038 0.000 3.159 273 V HA 0.804 4.922 4.120 -0.003 0.000 0.308 273 V C -2.712 173.387 176.094 0.009 0.000 1.190 273 V CA -2.916 59.408 62.300 0.039 0.000 1.037 273 V CB 2.344 34.246 31.823 0.132 0.000 1.060 273 V HN 0.485 nan 8.190 nan 0.000 0.437 274 P HA 0.329 nan 4.420 nan 0.000 0.276 274 P C -0.285 177.049 177.300 0.058 0.000 1.253 274 P CA 0.514 63.600 63.100 -0.023 0.000 0.766 274 P CB 0.578 32.262 31.700 -0.028 0.000 0.845 275 T N -0.045 114.539 114.554 0.049 0.000 2.908 275 T HA 0.512 4.860 4.350 -0.003 0.000 0.290 275 T C -0.388 174.347 174.700 0.059 0.000 1.034 275 T CA -0.864 61.279 62.100 0.071 0.000 1.010 275 T CB 1.133 70.057 68.868 0.094 0.000 1.068 275 T HN 0.037 nan 8.240 nan 0.000 0.481 276 V N 3.327 123.274 119.914 0.056 0.000 2.350 276 V HA 0.396 4.514 4.120 -0.003 0.000 0.276 276 V C -0.384 175.737 176.094 0.046 0.000 1.028 276 V CA -0.906 61.418 62.300 0.041 0.000 0.860 276 V CB 0.838 32.676 31.823 0.026 0.000 0.990 276 V HN 0.762 nan 8.190 nan 0.000 0.453 277 I N 4.846 125.443 120.570 0.044 0.000 2.321 277 I HA 0.703 4.871 4.170 -0.003 0.000 0.291 277 I C 0.712 176.817 176.117 -0.020 0.000 0.998 277 I CA 0.296 61.615 61.300 0.032 0.000 1.227 277 I CB 0.994 39.036 38.000 0.070 0.000 1.368 277 I HN 0.711 nan 8.210 nan 0.000 0.466 278 G N 3.682 112.448 108.800 -0.057 0.000 3.086 278 G HA2 0.539 4.497 3.960 -0.003 0.000 0.282 278 G HA3 0.539 4.497 3.960 -0.003 0.000 0.282 278 G C 0.547 175.315 174.900 -0.220 0.000 1.343 278 G CA 0.076 45.111 45.100 -0.110 0.000 0.895 278 G HN 0.499 nan 8.290 nan 0.000 0.557 279 A N -0.595 122.048 122.820 -0.296 0.000 2.131 279 A HA -0.031 4.287 4.320 -0.003 0.000 0.220 279 A C 1.652 179.062 177.584 -0.290 0.000 1.158 279 A CA 1.457 53.197 52.037 -0.495 0.000 0.665 279 A CB -0.296 18.511 19.000 -0.322 0.000 0.795 279 A HN 0.442 nan 8.150 nan 0.000 0.460 280 N N -0.745 117.914 118.700 -0.069 0.000 2.251 280 N HA 0.276 5.014 4.740 -0.003 0.000 0.217 280 N C 0.973 176.638 175.510 0.259 0.000 1.124 280 N CA 0.896 54.018 53.050 0.120 0.000 0.843 280 N CB 0.525 39.056 38.487 0.073 0.000 1.024 280 N HN 0.578 nan 8.380 nan 0.000 0.501 281 G N 0.368 109.257 108.800 0.148 0.000 2.520 281 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.248 281 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.248 281 G C -0.395 174.582 174.900 0.128 0.000 1.161 281 G CA -0.321 44.808 45.100 0.048 0.000 0.946 281 G HN 0.039 nan 8.290 nan 0.000 0.565 282 V N 2.216 122.293 119.914 0.272 0.000 2.381 282 V HA 0.259 4.377 4.120 -0.003 0.000 0.257 282 V C 1.361 177.533 176.094 0.131 0.000 1.057 282 V CA 1.445 63.866 62.300 0.202 0.000 1.013 282 V CB 0.628 32.585 31.823 0.224 0.000 1.069 282 V HN 0.702 nan 8.190 nan 0.000 0.484 283 E N 3.850 124.092 120.200 0.070 0.000 2.276 283 E HA 0.155 4.503 4.350 -0.003 0.000 0.193 283 E C 0.604 177.211 176.600 0.010 0.000 0.983 283 E CA 0.390 56.802 56.400 0.020 0.000 0.861 283 E CB 0.514 30.215 29.700 0.002 0.000 0.817 283 E HN 0.560 nan 8.360 nan 0.000 0.485 284 R N 0.261 120.779 120.500 0.029 0.000 2.651 284 R HA 0.482 4.820 4.340 -0.003 0.000 0.278 284 R C -1.220 175.109 176.300 0.048 0.000 1.010 284 R CA -0.519 55.597 56.100 0.026 0.000 0.896 284 R CB 2.053 32.363 30.300 0.018 0.000 1.211 284 R HN -0.091 nan 8.270 nan 0.000 0.456 285 I N 3.599 124.198 120.570 0.048 0.000 2.378 285 I HA 0.365 4.533 4.170 -0.003 0.000 0.291 285 I C -0.144 176.017 176.117 0.073 0.000 0.992 285 I CA -0.597 60.750 61.300 0.078 0.000 1.154 285 I CB 1.637 39.692 38.000 0.092 0.000 1.315 285 I HN 0.378 nan 8.210 nan 0.000 0.448 286 I N 5.838 126.474 120.570 0.109 0.000 2.371 286 I HA 0.163 4.331 4.170 -0.003 0.000 0.290 286 I C 0.332 176.526 176.117 0.129 0.000 1.028 286 I CA -0.072 61.291 61.300 0.105 0.000 1.345 286 I CB 0.864 38.943 38.000 0.132 0.000 1.407 286 I HN 0.610 nan 8.210 nan 0.000 0.501 287 E N 7.912 128.099 120.200 -0.020 0.000 2.121 287 E HA 0.346 4.694 4.350 -0.003 0.000 0.255 287 E C -0.470 176.068 176.600 -0.104 0.000 0.906 287 E CA -0.591 55.650 56.400 -0.265 0.000 0.745 287 E CB 0.753 30.217 29.700 -0.393 0.000 1.155 287 E HN 0.540 nan 8.360 nan 0.000 0.424 288 I N -0.092 120.534 120.570 0.092 0.000 2.970 288 I HA 0.392 4.560 4.170 -0.003 0.000 0.310 288 I C -0.207 175.946 176.117 0.059 0.000 1.010 288 I CA -0.785 60.600 61.300 0.141 0.000 1.228 288 I CB 0.976 39.153 38.000 0.295 0.000 1.433 288 I HN 0.183 nan 8.210 nan 0.000 0.573 289 D N 4.788 125.219 120.400 0.052 0.000 2.411 289 D HA 0.373 5.011 4.640 -0.003 0.000 0.225 289 D C -0.241 176.047 176.300 -0.021 0.000 1.156 289 D CA 0.037 54.039 54.000 0.005 0.000 0.874 289 D CB 1.094 41.895 40.800 0.003 0.000 1.034 289 D HN 0.395 nan 8.370 nan 0.000 0.502 290 L N 2.532 123.744 121.223 -0.019 0.000 2.380 290 L HA 0.111 4.449 4.340 -0.003 0.000 0.273 290 L C 1.027 177.867 176.870 -0.051 0.000 1.138 290 L CA -0.809 54.000 54.840 -0.051 0.000 0.832 290 L CB 0.575 42.613 42.059 -0.034 0.000 1.124 290 L HN 0.321 nan 8.230 nan 0.000 0.454 291 D N 1.686 122.042 120.400 -0.073 0.000 2.398 291 D HA 0.063 4.700 4.640 -0.003 0.000 0.247 291 D C 0.621 176.907 176.300 -0.023 0.000 1.227 291 D CA -0.414 53.556 54.000 -0.049 0.000 0.980 291 D CB 0.854 41.616 40.800 -0.063 0.000 1.106 291 D HN 0.305 nan 8.370 nan 0.000 0.493 292 K N -0.817 119.575 120.400 -0.013 0.000 2.148 292 K HA -0.137 4.181 4.320 -0.003 0.000 0.204 292 K C 1.320 177.927 176.600 0.011 0.000 1.050 292 K CA 1.551 57.840 56.287 0.003 0.000 0.942 292 K CB -0.106 32.396 32.500 0.003 0.000 0.724 292 K HN 0.523 nan 8.250 nan 0.000 0.446 293 D N 0.689 121.091 120.400 0.003 0.000 2.149 293 D HA -0.119 4.519 4.640 -0.003 0.000 0.201 293 D C 1.367 177.680 176.300 0.022 0.000 0.972 293 D CA 1.166 55.172 54.000 0.010 0.000 0.835 293 D CB 0.255 41.056 40.800 0.002 0.000 0.966 293 D HN 0.197 nan 8.370 nan 0.000 0.476 294 E N -0.300 119.906 120.200 0.010 0.000 2.072 294 E HA -0.181 4.167 4.350 -0.003 0.000 0.191 294 E C 1.845 178.489 176.600 0.073 0.000 0.985 294 E CA 0.842 57.257 56.400 0.025 0.000 0.801 294 E CB 0.002 29.685 29.700 -0.029 0.000 0.750 294 E HN 0.029 nan 8.360 nan 0.000 0.452 295 K N 1.444 121.878 120.400 0.056 0.000 2.063 295 K HA -0.133 4.185 4.320 -0.003 0.000 0.208 295 K C 1.845 178.532 176.600 0.144 0.000 1.048 295 K CA 1.620 57.967 56.287 0.101 0.000 0.928 295 K CB -0.519 32.020 32.500 0.065 0.000 0.713 295 K HN 0.108 nan 8.250 nan 0.000 0.442 296 A N 0.424 123.297 122.820 0.089 0.000 1.898 296 A HA -0.197 4.121 4.320 -0.003 0.000 0.216 296 A C 2.158 179.787 177.584 0.074 0.000 1.181 296 A CA 1.732 53.812 52.037 0.072 0.000 0.620 296 A CB -0.599 18.426 19.000 0.042 0.000 0.819 296 A HN 0.521 nan 8.150 nan 0.000 0.442 297 Q N -1.692 118.156 119.800 0.080 0.000 2.045 297 Q HA -0.208 4.130 4.340 -0.003 0.000 0.206 297 Q C 1.933 177.987 176.000 0.089 0.000 0.991 297 Q CA 1.922 57.769 55.803 0.072 0.000 0.851 297 Q CB -0.355 28.430 28.738 0.077 0.000 0.911 297 Q HN 0.735 nan 8.270 nan 0.000 0.418 298 F N 1.759 121.700 119.950 -0.015 0.000 2.095 298 F HA -0.250 4.275 4.527 -0.003 0.000 0.298 298 F C 1.621 177.404 175.800 -0.029 0.000 1.104 298 F CA 1.671 59.651 58.000 -0.035 0.000 1.232 298 F CB -0.079 38.891 39.000 -0.051 0.000 0.987 298 F HN 0.050 nan 8.300 nan 0.000 0.475 299 D N 0.627 121.095 120.400 0.114 0.000 2.144 299 D HA -0.165 4.473 4.640 -0.003 0.000 0.199 299 D C 2.449 178.708 176.300 -0.068 0.000 0.984 299 D CA 1.988 55.998 54.000 0.017 0.000 0.834 299 D CB -0.570 40.285 40.800 0.090 0.000 0.955 299 D HN 0.432 nan 8.370 nan 0.000 0.465 300 K N 0.850 121.225 120.400 -0.042 0.000 2.026 300 K HA -0.115 4.203 4.320 -0.003 0.000 0.208 300 K C 2.255 178.792 176.600 -0.104 0.000 1.048 300 K CA 1.731 57.985 56.287 -0.054 0.000 0.929 300 K CB -1.209 31.276 32.500 -0.026 0.000 0.713 300 K HN 0.159 nan 8.250 nan 0.000 0.439 301 S N 0.114 115.724 115.700 -0.149 0.000 2.368 301 S HA -0.122 4.346 4.470 -0.003 0.000 0.225 301 S C 2.120 176.564 174.600 -0.259 0.000 1.030 301 S CA 1.492 59.575 58.200 -0.196 0.000 0.999 301 S CB -0.397 62.671 63.200 -0.220 0.000 0.844 301 S HN 0.346 nan 8.310 nan 0.000 0.459 302 V N 2.176 121.866 119.914 -0.374 0.000 2.392 302 V HA -0.148 3.970 4.120 -0.003 0.000 0.249 302 V C 2.870 178.845 176.094 -0.199 0.000 1.059 302 V CA 1.765 63.864 62.300 -0.335 0.000 1.051 302 V CB -1.351 30.244 31.823 -0.379 0.000 0.658 302 V HN 0.629 nan 8.190 nan 0.000 0.455 303 A N 0.483 123.212 122.820 -0.151 0.000 1.902 303 A HA -0.208 4.110 4.320 -0.003 0.000 0.217 303 A C 2.571 180.090 177.584 -0.108 0.000 1.181 303 A CA 2.206 54.180 52.037 -0.106 0.000 0.623 303 A CB -0.754 18.203 19.000 -0.072 0.000 0.818 303 A HN 0.674 nan 8.150 nan 0.000 0.443 304 S N -0.532 115.102 115.700 -0.110 0.000 2.402 304 S HA -0.086 4.382 4.470 -0.003 0.000 0.229 304 S C 1.739 176.268 174.600 -0.119 0.000 1.021 304 S CA 1.402 59.544 58.200 -0.098 0.000 0.974 304 S CB -0.638 62.514 63.200 -0.081 0.000 0.800 304 S HN 0.229 nan 8.310 nan 0.000 0.484 305 V N 2.315 122.139 119.914 -0.149 0.000 2.379 305 V HA -0.003 4.115 4.120 -0.003 0.000 0.245 305 V C 3.187 179.145 176.094 -0.227 0.000 1.044 305 V CA 1.439 63.633 62.300 -0.177 0.000 1.036 305 V CB -1.492 30.220 31.823 -0.184 0.000 0.664 305 V HN 0.660 nan 8.190 nan 0.000 0.453 306 A N 0.763 123.456 122.820 -0.211 0.000 1.908 306 A HA -0.156 4.162 4.320 -0.003 0.000 0.218 306 A C 2.441 179.907 177.584 -0.197 0.000 1.181 306 A CA 2.133 54.036 52.037 -0.223 0.000 0.627 306 A CB -1.367 17.542 19.000 -0.151 0.000 0.818 306 A HN 0.527 nan 8.150 nan 0.000 0.445 307 G N -0.144 108.570 108.800 -0.143 0.000 2.529 307 G HA2 -0.265 3.692 3.960 -0.003 0.000 0.219 307 G HA3 -0.265 3.692 3.960 -0.003 0.000 0.219 307 G C 1.571 176.400 174.900 -0.118 0.000 1.177 307 G CA 1.172 46.207 45.100 -0.108 0.000 0.773 307 G HN 0.443 nan 8.290 nan 0.000 0.573 308 L N -0.168 120.973 121.223 -0.137 0.000 2.046 308 L HA -0.132 4.206 4.340 -0.003 0.000 0.208 308 L C 3.096 179.855 176.870 -0.186 0.000 1.077 308 L CA 0.933 55.696 54.840 -0.128 0.000 0.747 308 L CB -0.435 41.555 42.059 -0.115 0.000 0.896 308 L HN 0.303 nan 8.230 nan 0.000 0.432 309 C N -0.291 118.798 119.300 -0.352 0.000 2.440 309 C HA -0.144 4.314 4.460 -0.003 0.000 0.278 309 C C 2.600 177.419 174.990 -0.285 0.000 1.295 309 C CA 0.535 59.186 59.018 -0.612 0.000 1.738 309 C CB -0.617 26.387 27.740 -1.227 0.000 1.987 309 C HN 0.500 nan 8.230 nan 0.000 0.492 310 E N 1.062 121.151 120.200 -0.185 0.000 2.038 310 E HA -0.157 4.191 4.350 -0.003 0.000 0.195 310 E C 2.356 178.945 176.600 -0.019 0.000 1.000 310 E CA 1.558 57.918 56.400 -0.067 0.000 0.803 310 E CB -0.351 29.313 29.700 -0.060 0.000 0.750 310 E HN 0.597 nan 8.360 nan 0.000 0.448 311 A N 0.350 123.152 122.820 -0.030 0.000 1.927 311 A HA -0.297 4.021 4.320 -0.003 0.000 0.220 311 A C 2.438 180.045 177.584 0.038 0.000 1.185 311 A CA 1.746 53.785 52.037 0.002 0.000 0.639 311 A CB -1.162 17.834 19.000 -0.007 0.000 0.820 311 A HN 0.454 nan 8.150 nan 0.000 0.451 312 C N -0.660 118.671 119.300 0.052 0.000 2.413 312 C HA -0.113 4.345 4.460 -0.003 0.000 0.276 312 C C 2.585 177.677 174.990 0.171 0.000 1.236 312 C CA 0.992 60.095 59.018 0.141 0.000 1.735 312 C CB -1.354 26.533 27.740 0.245 0.000 2.031 312 C HN 0.643 nan 8.230 nan 0.000 0.474 313 I N 1.153 121.828 120.570 0.174 0.000 2.208 313 I HA -0.149 4.019 4.170 -0.003 0.000 0.245 313 I C 2.745 178.921 176.117 0.097 0.000 1.097 313 I CA 1.806 63.198 61.300 0.153 0.000 1.363 313 I CB -1.235 36.853 38.000 0.146 0.000 1.051 313 I HN 0.465 nan 8.210 nan 0.000 0.413 314 G N 1.695 110.537 108.800 0.071 0.000 2.513 314 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.219 314 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.219 314 G C 1.633 176.568 174.900 0.058 0.000 1.160 314 G CA 0.928 46.060 45.100 0.053 0.000 0.767 314 G HN 0.397 nan 8.290 nan 0.000 0.571 315 I N 0.645 121.258 120.570 0.071 0.000 3.059 315 I HA 0.230 4.398 4.170 -0.003 0.000 0.270 315 I C 1.239 177.410 176.117 0.089 0.000 1.238 315 I CA 0.606 61.949 61.300 0.071 0.000 1.478 315 I CB 0.145 38.189 38.000 0.074 0.000 1.097 315 I HN 0.231 nan 8.210 nan 0.000 0.455 316 A N 0.950 123.839 122.820 0.114 0.000 2.969 316 A HA 0.382 4.700 4.320 -0.003 0.000 0.303 316 A C -2.008 175.651 177.584 0.125 0.000 1.198 316 A CA -0.740 51.382 52.037 0.141 0.000 0.819 316 A CB 0.058 19.201 19.000 0.237 0.000 1.385 316 A HN -0.125 nan 8.150 nan 0.000 0.479 317 P HA -0.199 nan 4.420 nan 0.000 0.216 317 P C 1.791 179.125 177.300 0.057 0.000 1.150 317 P CA 1.794 64.935 63.100 0.068 0.000 0.837 317 P CB 0.216 31.947 31.700 0.051 0.000 0.786 318 S N -0.422 115.319 115.700 0.068 0.000 2.461 318 S HA -0.212 4.256 4.470 -0.003 0.000 0.266 318 S C 1.121 175.716 174.600 -0.008 0.000 1.138 318 S CA 1.208 59.446 58.200 0.063 0.000 1.146 318 S CB -1.109 62.185 63.200 0.157 0.000 1.042 318 S HN 0.015 nan 8.310 nan 0.000 0.448 319 L N 0.000 121.197 121.223 -0.044 0.000 2.949 319 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 319 L CA 0.000 54.739 54.840 -0.168 0.000 0.813 319 L CB 0.000 41.908 42.059 -0.251 0.000 0.961 319 L HN 0.000 nan 8.230 nan 0.000 0.502