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 3al5_1_C DATA FIRST_RESID 6 DATA SEQUENCE LPVPRLEGVS REQFMQHLYP QRKPLVLEGI DLGPCTSKWT VDYLSQXXXX DATA SEQUENCE XEVKIHVAAV XXXXXXXXXX XYRTLPFDQL VQRAAEEXXX XFFVSEDEKY DATA SEQUENCE YLRSLGEDPR KDVADIRKQF PLLKGDIKFP EFFKEEQFFS SVFRISSPGL DATA SEQUENCE XXWTHYDVMD NLLIQVTGKK RVVLFSPRDA QYLYLKGTKS EVLNIDNPDL DATA SEQUENCE AKYPLFSKAR RYECSLEAGD VLFIPALWFH NVISEEFGVG VNIFWKHLPS DATA SEQUENCE ECYDKTDTYG NKDPTAASRA AQILDRALKT LAELPEEYRD FYARRMVLHI DATA SEQUENCE QDKAYS 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.763 176.870 -0.179 0.000 1.165 6 L CA 0.000 54.647 54.840 -0.322 0.000 0.813 6 L CB 0.000 41.670 42.059 -0.648 0.000 0.961 7 P HA 0.350 nan 4.420 nan 0.000 0.306 7 P C -1.282 176.053 177.300 0.059 0.000 1.399 7 P CA -0.516 62.579 63.100 -0.008 0.000 0.992 7 P CB 2.124 33.819 31.700 -0.009 0.000 1.148 8 V N 3.945 123.917 119.914 0.097 0.000 2.465 8 V HA 0.419 4.539 4.120 0.001 0.000 0.279 8 V C -2.415 173.712 176.094 0.054 0.000 1.045 8 V CA -2.477 59.886 62.300 0.105 0.000 0.938 8 V CB 0.332 32.201 31.823 0.077 0.000 0.986 8 V HN 0.398 nan 8.190 nan 0.000 0.467 9 P HA 0.141 nan 4.420 nan 0.000 0.260 9 P C -0.860 176.457 177.300 0.028 0.000 1.185 9 P CA 0.542 63.661 63.100 0.032 0.000 0.763 9 P CB 0.035 31.752 31.700 0.027 0.000 0.776 10 R N 3.518 124.033 120.500 0.025 0.000 2.198 10 R HA 0.430 4.770 4.340 0.001 0.000 0.339 10 R C -0.178 176.135 176.300 0.022 0.000 1.020 10 R CA -0.566 55.549 56.100 0.024 0.000 0.864 10 R CB 0.605 30.918 30.300 0.021 0.000 1.105 10 R HN 0.453 nan 8.270 nan 0.000 0.463 11 L N 2.892 124.129 121.223 0.024 0.000 2.331 11 L HA 0.465 4.806 4.340 0.001 0.000 0.275 11 L C 0.427 177.311 176.870 0.023 0.000 1.022 11 L CA -0.786 54.067 54.840 0.022 0.000 0.812 11 L CB 1.603 43.675 42.059 0.022 0.000 1.257 11 L HN 0.631 nan 8.230 nan 0.000 0.435 12 E N 0.668 120.881 120.200 0.021 0.000 2.277 12 E HA 0.452 4.802 4.350 0.001 0.000 0.266 12 E C 0.243 176.857 176.600 0.024 0.000 0.901 12 E CA -0.791 55.622 56.400 0.021 0.000 0.782 12 E CB 1.975 31.685 29.700 0.016 0.000 1.228 12 E HN 0.734 nan 8.360 nan 0.000 0.424 13 G N 1.585 110.401 108.800 0.026 0.000 2.396 13 G HA2 -0.244 3.716 3.960 0.001 0.000 0.288 13 G HA3 -0.244 3.716 3.960 0.001 0.000 0.288 13 G C 0.261 175.185 174.900 0.041 0.000 0.926 13 G CA 0.597 45.715 45.100 0.030 0.000 1.211 13 G HN 0.928 nan 8.290 nan 0.000 0.496 14 V N -0.225 119.723 119.914 0.057 0.000 2.455 14 V HA 0.722 4.842 4.120 0.001 0.000 0.273 14 V C 0.712 176.876 176.094 0.116 0.000 1.045 14 V CA -0.250 62.091 62.300 0.070 0.000 0.976 14 V CB 0.913 32.768 31.823 0.054 0.000 0.993 14 V HN 1.087 nan 8.190 nan 0.000 0.475 15 S N 5.132 120.891 115.700 0.099 0.000 2.564 15 S HA 0.254 4.724 4.470 0.001 0.000 0.278 15 S C 1.092 175.807 174.600 0.192 0.000 1.333 15 S CA -0.010 58.255 58.200 0.108 0.000 1.048 15 S CB 1.078 64.315 63.200 0.062 0.000 0.900 15 S HN 1.040 nan 8.310 nan 0.000 0.505 16 R N 1.358 121.984 120.500 0.210 0.000 2.133 16 R HA -0.212 4.129 4.340 0.001 0.000 0.247 16 R C 2.178 178.621 176.300 0.239 0.000 1.151 16 R CA 2.061 58.348 56.100 0.312 0.000 0.971 16 R CB -1.069 29.275 30.300 0.073 0.000 0.866 16 R HN 0.894 nan 8.270 nan 0.000 0.447 17 E N 0.029 120.305 120.200 0.127 0.000 2.072 17 E HA -0.204 4.146 4.350 0.001 0.000 0.191 17 E C 2.124 178.774 176.600 0.084 0.000 0.985 17 E CA 1.638 58.090 56.400 0.086 0.000 0.801 17 E CB -1.207 28.521 29.700 0.045 0.000 0.750 17 E HN 0.796 nan 8.360 nan 0.000 0.452 18 Q N -0.560 119.291 119.800 0.085 0.000 2.045 18 Q HA -0.110 4.231 4.340 0.001 0.000 0.206 18 Q C 2.229 178.256 176.000 0.045 0.000 0.991 18 Q CA 2.005 57.840 55.803 0.054 0.000 0.851 18 Q CB -1.094 27.676 28.738 0.053 0.000 0.911 18 Q HN 0.768 nan 8.270 nan 0.000 0.418 19 F N 0.095 119.999 119.950 -0.075 0.000 2.026 19 F HA -0.168 4.359 4.527 0.001 0.000 0.296 19 F C 2.354 178.105 175.800 -0.082 0.000 1.133 19 F CA 2.494 60.385 58.000 -0.182 0.000 1.188 19 F CB -0.347 38.384 39.000 -0.448 0.000 0.968 19 F HN 0.280 nan 8.300 nan 0.000 0.476 20 M N 0.992 120.671 119.600 0.132 0.000 2.110 20 M HA -0.265 4.215 4.480 0.001 0.000 0.257 20 M C 2.557 178.842 176.300 -0.025 0.000 1.071 20 M CA 2.882 58.202 55.300 0.034 0.000 1.096 20 M CB -1.543 31.106 32.600 0.082 0.000 1.300 20 M HN 0.422 nan 8.290 nan 0.000 0.411 21 Q N -1.494 118.304 119.800 -0.004 0.000 1.890 21 Q HA -0.141 4.200 4.340 0.001 0.000 0.208 21 Q C 2.169 178.146 176.000 -0.038 0.000 0.982 21 Q CA 2.640 58.440 55.803 -0.006 0.000 0.856 21 Q CB -2.148 26.593 28.738 0.006 0.000 0.915 21 Q HN 0.858 nan 8.270 nan 0.000 0.427 22 H N -0.295 118.743 119.070 -0.053 0.000 2.395 22 H HA 0.350 4.906 4.556 0.001 0.000 0.299 22 H C 2.255 177.507 175.328 -0.126 0.000 1.070 22 H CA 1.523 57.532 56.048 -0.066 0.000 1.356 22 H CB -0.082 29.654 29.762 -0.043 0.000 1.401 22 H HN 0.420 nan 8.280 nan 0.000 0.524 23 L N -2.254 118.823 121.223 -0.244 0.000 2.189 23 L HA 0.043 4.383 4.340 0.001 0.000 0.199 23 L C 2.528 179.103 176.870 -0.491 0.000 1.074 23 L CA 0.901 55.518 54.840 -0.372 0.000 0.783 23 L CB -0.509 41.260 42.059 -0.484 0.000 0.955 23 L HN 0.508 nan 8.230 nan 0.000 0.460 24 Y N 1.883 121.628 120.300 -0.926 0.000 2.069 24 Y HA -0.271 4.279 4.550 0.001 0.000 0.278 24 Y C -0.339 175.421 175.900 -0.234 0.000 1.175 24 Y CA 2.344 60.001 58.100 -0.739 0.000 1.134 24 Y CB -1.296 36.828 38.460 -0.561 0.000 0.965 24 Y HN 0.118 nan 8.280 nan 0.000 0.498 25 P HA -0.240 nan 4.420 nan 0.000 0.216 25 P C 1.593 178.854 177.300 -0.065 0.000 1.153 25 P CA 2.871 65.972 63.100 0.003 0.000 0.858 25 P CB -0.513 31.205 31.700 0.030 0.000 0.789 26 Q N -0.201 119.544 119.800 -0.093 0.000 2.389 26 Q HA -0.172 4.169 4.340 0.001 0.000 0.213 26 Q C 1.503 177.462 176.000 -0.069 0.000 0.989 26 Q CA 1.759 57.520 55.803 -0.070 0.000 0.891 26 Q CB -1.496 27.195 28.738 -0.079 0.000 0.923 26 Q HN 0.002 nan 8.270 nan 0.000 0.455 27 R N -0.579 119.849 120.500 -0.120 0.000 3.484 27 R HA -0.141 4.199 4.340 0.001 0.000 0.260 27 R C -0.894 175.338 176.300 -0.113 0.000 1.053 27 R CA 1.444 57.470 56.100 -0.124 0.000 0.703 27 R CB -2.105 28.124 30.300 -0.118 0.000 1.089 27 R HN 0.728 nan 8.270 nan 0.000 0.459 28 K N -0.031 120.295 120.400 -0.124 0.000 2.328 28 K HA 0.502 4.823 4.320 0.001 0.000 0.246 28 K C -2.475 173.888 176.600 -0.396 0.000 0.955 28 K CA -2.082 53.992 56.287 -0.353 0.000 0.817 28 K CB 2.272 34.674 32.500 -0.162 0.000 1.208 28 K HN -0.104 nan 8.250 nan 0.000 0.432 29 P HA 0.265 nan 4.420 nan 0.000 0.274 29 P C -1.211 175.992 177.300 -0.163 0.000 1.231 29 P CA -0.448 62.322 63.100 -0.550 0.000 0.790 29 P CB 0.529 31.754 31.700 -0.791 0.000 0.951 30 L N -0.176 121.062 121.223 0.024 0.000 2.724 30 L HA 0.630 4.971 4.340 0.001 0.000 0.258 30 L C -0.767 176.155 176.870 0.086 0.000 0.967 30 L CA -1.315 53.556 54.840 0.050 0.000 0.891 30 L CB 0.909 43.005 42.059 0.063 0.000 1.456 30 L HN 0.233 nan 8.230 nan 0.000 0.416 31 V N 2.021 121.966 119.914 0.053 0.000 2.713 31 V HA 0.789 4.910 4.120 0.001 0.000 0.307 31 V C -0.929 175.194 176.094 0.048 0.000 1.052 31 V CA -0.528 61.803 62.300 0.052 0.000 0.967 31 V CB 1.832 33.674 31.823 0.032 0.000 1.019 31 V HN 0.746 nan 8.190 nan 0.000 0.459 32 L N 5.441 126.692 121.223 0.046 0.000 2.372 32 L HA 0.605 4.945 4.340 0.001 0.000 0.273 32 L C -0.020 176.873 176.870 0.038 0.000 0.989 32 L CA -0.479 54.384 54.840 0.038 0.000 0.841 32 L CB 1.475 43.552 42.059 0.030 0.000 1.225 32 L HN 0.697 nan 8.230 nan 0.000 0.414 33 E N 1.676 121.894 120.200 0.030 0.000 2.345 33 E HA 0.359 4.710 4.350 0.001 0.000 0.259 33 E C 0.852 177.465 176.600 0.022 0.000 1.117 33 E CA -0.350 56.064 56.400 0.024 0.000 0.913 33 E CB 0.851 30.563 29.700 0.019 0.000 1.057 33 E HN 0.778 nan 8.360 nan 0.000 0.432 34 G N 1.855 110.663 108.800 0.014 0.000 2.422 34 G HA2 -0.293 3.668 3.960 0.001 0.000 0.301 34 G HA3 -0.293 3.668 3.960 0.001 0.000 0.301 34 G C 0.121 175.024 174.900 0.005 0.000 0.981 34 G CA 0.156 45.260 45.100 0.005 0.000 0.994 34 G HN 0.403 nan 8.290 nan 0.000 0.514 35 I N -0.144 120.433 120.570 0.012 0.000 2.696 35 I HA 0.075 4.245 4.170 0.001 0.000 0.284 35 I C 0.617 176.718 176.117 -0.026 0.000 1.129 35 I CA -0.399 60.906 61.300 0.008 0.000 1.410 35 I CB 0.694 38.712 38.000 0.030 0.000 1.399 35 I HN 0.048 nan 8.210 nan 0.000 0.579 36 D N 6.483 126.856 120.400 -0.046 0.000 2.359 36 D HA 0.124 4.764 4.640 0.001 0.000 0.250 36 D C 0.565 176.813 176.300 -0.088 0.000 1.264 36 D CA 0.249 54.208 54.000 -0.068 0.000 0.911 36 D CB 0.654 41.410 40.800 -0.074 0.000 1.056 36 D HN 0.372 nan 8.370 nan 0.000 0.499 37 L N 2.838 124.007 121.223 -0.090 0.000 2.585 37 L HA 0.301 4.642 4.340 0.001 0.000 0.226 37 L C 1.476 178.257 176.870 -0.148 0.000 1.113 37 L CA 0.170 54.948 54.840 -0.104 0.000 0.876 37 L CB -0.455 41.548 42.059 -0.094 0.000 1.072 37 L HN 0.633 nan 8.230 nan 0.000 0.468 38 G N 1.062 109.776 108.800 -0.143 0.000 2.627 38 G HA2 -0.196 3.764 3.960 0.001 0.000 0.214 38 G HA3 -0.196 3.764 3.960 0.001 0.000 0.214 38 G C -2.216 172.570 174.900 -0.190 0.000 1.331 38 G CA -0.236 44.768 45.100 -0.161 0.000 0.891 38 G HN 0.016 nan 8.290 nan 0.000 0.539 39 P HA 0.012 nan 4.420 nan 0.000 0.237 39 P C 2.208 179.297 177.300 -0.351 0.000 1.178 39 P CA 1.727 64.699 63.100 -0.214 0.000 0.766 39 P CB -0.696 30.906 31.700 -0.164 0.000 0.876 40 C N -1.185 117.769 119.300 -0.576 0.000 2.391 40 C HA -0.180 4.280 4.460 0.001 0.000 0.276 40 C C 2.802 177.413 174.990 -0.630 0.000 1.217 40 C CA 1.670 59.985 59.018 -1.172 0.000 1.766 40 C CB -2.564 24.295 27.740 -1.468 0.000 2.046 40 C HN 0.327 nan 8.230 nan 0.000 0.475 41 T N -0.032 114.337 114.554 -0.308 0.000 2.915 41 T HA 0.029 4.380 4.350 0.001 0.000 0.269 41 T C 2.008 176.686 174.700 -0.037 0.000 1.071 41 T CA 2.641 64.678 62.100 -0.104 0.000 1.132 41 T CB -0.574 68.253 68.868 -0.068 0.000 0.878 41 T HN 0.834 nan 8.240 nan 0.000 0.479 42 S N 0.897 116.554 115.700 -0.072 0.000 2.387 42 S HA 0.267 4.737 4.470 0.001 0.000 0.221 42 S C 2.378 176.994 174.600 0.026 0.000 1.041 42 S CA 1.402 59.588 58.200 -0.023 0.000 0.959 42 S CB -0.866 62.306 63.200 -0.048 0.000 0.843 42 S HN 0.700 nan 8.310 nan 0.000 0.488 43 K N -0.127 120.276 120.400 0.005 0.000 2.155 43 K HA 0.026 4.347 4.320 0.001 0.000 0.203 43 K C 0.784 177.693 176.600 0.515 0.000 1.052 43 K CA 0.808 57.159 56.287 0.107 0.000 0.948 43 K CB -0.947 31.541 32.500 -0.020 0.000 0.728 43 K HN 0.659 nan 8.250 nan 0.000 0.448 44 W N 3.182 124.652 121.300 0.283 0.000 1.435 44 W HA 0.208 4.868 4.660 0.001 0.000 0.471 44 W C 0.704 177.313 176.519 0.150 0.000 0.590 44 W CA -0.114 57.384 57.345 0.255 0.000 2.419 44 W CB -1.317 28.225 29.460 0.137 0.000 1.251 44 W HN 0.383 nan 8.180 nan 0.000 0.338 45 T N -2.930 111.845 114.554 0.368 0.000 2.788 45 T HA 0.101 4.452 4.350 0.001 0.000 0.287 45 T C 1.225 176.009 174.700 0.141 0.000 1.007 45 T CA -0.206 62.020 62.100 0.209 0.000 1.005 45 T CB 1.788 70.761 68.868 0.176 0.000 1.012 45 T HN 0.042 nan 8.240 nan 0.000 0.530 46 V N 0.814 120.778 119.914 0.084 0.000 2.490 46 V HA -0.016 4.104 4.120 0.001 0.000 0.250 46 V C 2.376 178.490 176.094 0.033 0.000 1.061 46 V CA 2.899 65.220 62.300 0.034 0.000 1.064 46 V CB -1.586 30.253 31.823 0.026 0.000 0.670 46 V HN 1.055 nan 8.190 nan 0.000 0.461 47 D N -1.556 118.888 120.400 0.074 0.000 2.091 47 D HA -0.270 4.371 4.640 0.001 0.000 0.199 47 D C 2.024 178.401 176.300 0.127 0.000 0.980 47 D CA 1.450 55.499 54.000 0.083 0.000 0.831 47 D CB -0.924 39.930 40.800 0.089 0.000 0.987 47 D HN 0.749 nan 8.370 nan 0.000 0.460 48 Y N 0.976 121.300 120.300 0.040 0.000 2.097 48 Y HA -0.059 4.492 4.550 0.001 0.000 0.282 48 Y C 3.127 179.030 175.900 0.004 0.000 1.152 48 Y CA 2.469 60.603 58.100 0.057 0.000 1.136 48 Y CB -0.376 38.164 38.460 0.134 0.000 0.975 48 Y HN 0.303 nan 8.280 nan 0.000 0.498 49 L N -0.644 120.423 121.223 -0.261 0.000 2.013 49 L HA -0.258 4.082 4.340 0.001 0.000 0.212 49 L C 2.533 179.224 176.870 -0.299 0.000 1.073 49 L CA 2.830 57.386 54.840 -0.473 0.000 0.753 49 L CB -1.852 39.971 42.059 -0.393 0.000 0.890 49 L HN 0.473 nan 8.230 nan 0.000 0.432 50 S N -1.179 114.430 115.700 -0.152 0.000 2.365 50 S HA -0.097 4.374 4.470 0.001 0.000 0.225 50 S C 1.610 176.166 174.600 -0.074 0.000 1.039 50 S CA 1.440 59.583 58.200 -0.095 0.000 1.033 50 S CB -0.751 62.424 63.200 -0.042 0.000 0.887 50 S HN 1.233 nan 8.310 nan 0.000 0.447 58 V N -1.196 118.728 119.914 0.017 0.000 3.221 58 V HA 0.981 5.101 4.120 0.001 0.000 0.305 58 V C 0.897 177.013 176.094 0.037 0.000 1.263 58 V CA -0.358 61.961 62.300 0.032 0.000 1.048 58 V CB 0.846 32.705 31.823 0.060 0.000 1.203 58 V HN 0.850 nan 8.190 nan 0.000 0.476 59 K N 0.330 120.760 120.400 0.050 0.000 2.351 59 K HA 0.694 5.014 4.320 0.001 0.000 0.287 59 K C -0.295 176.337 176.600 0.053 0.000 1.068 59 K CA 0.626 56.943 56.287 0.050 0.000 0.998 59 K CB -0.904 31.631 32.500 0.060 0.000 0.968 59 K HN 2.309 nan 8.250 nan 0.000 0.464 60 I N 0.329 120.924 120.570 0.040 0.000 2.499 60 I HA 0.740 4.910 4.170 0.001 0.000 0.296 60 I C 0.481 176.625 176.117 0.046 0.000 0.992 60 I CA -0.477 60.846 61.300 0.039 0.000 1.297 60 I CB 0.050 38.064 38.000 0.024 0.000 1.410 60 I HN 1.159 nan 8.210 nan 0.000 0.507 61 H N 2.589 121.691 119.070 0.054 0.000 2.457 61 H HA 0.898 5.454 4.556 0.001 0.000 0.335 61 H C -0.412 174.950 175.328 0.057 0.000 1.115 61 H CA -0.372 55.714 56.048 0.063 0.000 1.219 61 H CB 0.999 30.814 29.762 0.088 0.000 1.471 61 H HN 2.275 nan 8.280 nan 0.000 0.491 62 V N 1.844 121.790 119.914 0.053 0.000 2.313 62 V HA 0.768 4.889 4.120 0.001 0.000 0.278 62 V C 0.536 176.662 176.094 0.053 0.000 1.017 62 V CA -0.364 61.964 62.300 0.047 0.000 0.823 62 V CB 0.464 32.308 31.823 0.034 0.000 1.010 62 V HN 1.464 nan 8.190 nan 0.000 0.443 63 A N 4.017 126.875 122.820 0.063 0.000 2.249 63 A HA 0.710 5.030 4.320 0.001 0.000 0.314 63 A C 1.120 178.737 177.584 0.054 0.000 1.290 63 A CA 0.216 52.294 52.037 0.069 0.000 0.893 63 A CB 1.051 20.111 19.000 0.100 0.000 1.165 63 A HN 2.064 nan 8.150 nan 0.000 0.530 64 A N 2.728 125.574 122.820 0.043 0.000 2.119 64 A HA 0.352 4.672 4.320 0.001 0.000 0.217 64 A C 0.971 178.577 177.584 0.036 0.000 1.153 64 A CA 1.565 53.622 52.037 0.034 0.000 0.692 64 A CB -0.582 18.434 19.000 0.026 0.000 0.799 64 A HN 1.360 nan 8.150 nan 0.000 0.458 78 R N -0.364 120.157 120.500 0.035 0.000 2.765 78 R HA 1.029 5.369 4.340 0.001 0.000 0.277 78 R C -0.439 175.877 176.300 0.028 0.000 1.028 78 R CA 0.172 56.288 56.100 0.028 0.000 0.860 78 R CB 0.159 30.474 30.300 0.025 0.000 1.270 78 R HN 2.919 nan 8.270 nan 0.000 0.484 79 T N -0.447 114.120 114.554 0.021 0.000 2.893 79 T HA 1.071 5.422 4.350 0.001 0.000 0.293 79 T C -0.017 174.690 174.700 0.011 0.000 1.027 79 T CA 0.121 62.232 62.100 0.019 0.000 0.988 79 T CB 0.717 69.595 68.868 0.017 0.000 1.043 79 T HN 2.366 nan 8.240 nan 0.000 0.461 80 L N 1.059 122.286 121.223 0.007 0.000 2.332 80 L HA 1.094 5.435 4.340 0.001 0.000 0.242 80 L C -2.977 173.888 176.870 -0.009 0.000 1.127 80 L CA -2.130 52.709 54.840 -0.001 0.000 0.948 80 L CB 0.828 42.886 42.059 -0.002 0.000 1.553 80 L HN 0.649 nan 8.230 nan 0.000 0.419 81 P HA 0.659 nan 4.420 nan 0.000 0.299 81 P C 0.953 178.232 177.300 -0.034 0.000 1.323 81 P CA 0.278 63.363 63.100 -0.025 0.000 0.896 81 P CB 0.797 32.482 31.700 -0.025 0.000 1.081 82 F N 1.126 121.051 119.950 -0.042 0.000 2.147 82 F HA -0.264 4.263 4.527 0.001 0.000 0.301 82 F C 1.605 177.358 175.800 -0.077 0.000 1.084 82 F CA 2.436 60.402 58.000 -0.057 0.000 1.268 82 F CB -1.712 37.261 39.000 -0.045 0.000 1.009 82 F HN 0.290 nan 8.300 nan 0.000 0.486 83 D N -0.488 119.874 120.400 -0.064 0.000 2.097 83 D HA 0.054 4.694 4.640 0.001 0.000 0.197 83 D C 2.283 178.553 176.300 -0.049 0.000 0.984 83 D CA 2.043 56.006 54.000 -0.062 0.000 0.826 83 D CB -1.251 39.522 40.800 -0.045 0.000 0.973 83 D HN 0.553 nan 8.370 nan 0.000 0.460 84 Q N 0.666 120.444 119.800 -0.036 0.000 2.172 84 Q HA 0.232 4.572 4.340 0.001 0.000 0.200 84 Q C 2.531 178.516 176.000 -0.025 0.000 0.964 84 Q CA 1.531 57.319 55.803 -0.025 0.000 0.855 84 Q CB -1.527 27.201 28.738 -0.017 0.000 0.918 84 Q HN 0.464 nan 8.270 nan 0.000 0.444 85 L N 0.023 121.226 121.223 -0.033 0.000 2.093 85 L HA 0.299 4.639 4.340 0.001 0.000 0.208 85 L C 3.110 179.956 176.870 -0.041 0.000 1.085 85 L CA 2.440 57.261 54.840 -0.032 0.000 0.755 85 L CB -1.881 40.157 42.059 -0.035 0.000 0.904 85 L HN 0.729 nan 8.230 nan 0.000 0.435 86 V N -2.071 117.805 119.914 -0.064 0.000 2.287 86 V HA -0.351 3.770 4.120 0.001 0.000 0.248 86 V C 2.533 178.605 176.094 -0.037 0.000 1.053 86 V CA 2.677 64.936 62.300 -0.069 0.000 1.027 86 V CB -0.685 31.079 31.823 -0.100 0.000 0.646 86 V HN 0.612 nan 8.190 nan 0.000 0.447 87 Q N -0.281 119.501 119.800 -0.030 0.000 2.084 87 Q HA -0.208 4.132 4.340 0.001 0.000 0.202 87 Q C 2.418 178.415 176.000 -0.006 0.000 0.978 87 Q CA 1.936 57.731 55.803 -0.014 0.000 0.844 87 Q CB -0.117 28.613 28.738 -0.012 0.000 0.898 87 Q HN 0.827 nan 8.270 nan 0.000 0.426 88 R N -0.337 120.159 120.500 -0.007 0.000 2.092 88 R HA -0.027 4.314 4.340 0.001 0.000 0.231 88 R C 2.232 178.535 176.300 0.004 0.000 1.119 88 R CA 1.074 57.174 56.100 0.000 0.000 0.970 88 R CB -0.307 29.993 30.300 0.001 0.000 0.864 88 R HN 0.160 nan 8.270 nan 0.000 0.440 89 A N 1.333 124.153 122.820 -0.000 0.000 1.930 89 A HA -0.034 4.287 4.320 0.001 0.000 0.217 89 A C 2.356 179.945 177.584 0.009 0.000 1.175 89 A CA 1.460 53.500 52.037 0.005 0.000 0.627 89 A CB -0.515 18.483 19.000 -0.002 0.000 0.815 89 A HN 0.368 nan 8.150 nan 0.000 0.443 90 A N 0.003 122.827 122.820 0.006 0.000 1.930 90 A HA -0.145 4.175 4.320 0.001 0.000 0.217 90 A C 1.869 179.462 177.584 0.015 0.000 1.175 90 A CA 1.644 53.688 52.037 0.012 0.000 0.627 90 A CB -0.416 18.591 19.000 0.010 0.000 0.815 90 A HN 0.631 nan 8.150 nan 0.000 0.443 91 E N -0.780 119.427 120.200 0.012 0.000 2.230 91 E HA 0.267 4.617 4.350 0.001 0.000 0.192 91 E C 0.934 177.543 176.600 0.016 0.000 0.987 91 E CA 0.575 56.983 56.400 0.014 0.000 0.841 91 E CB -0.411 29.295 29.700 0.011 0.000 0.783 91 E HN 0.734 nan 8.360 nan 0.000 0.481 98 F N 0.062 120.020 119.950 0.013 0.000 2.128 98 F HA 0.373 4.900 4.527 0.001 0.000 0.295 98 F C 2.117 177.925 175.800 0.013 0.000 1.100 98 F CA 3.069 61.077 58.000 0.013 0.000 1.260 98 F CB -0.785 38.225 39.000 0.017 0.000 1.009 98 F HN 1.961 nan 8.300 nan 0.000 0.476 99 V N -0.690 119.233 119.914 0.015 0.000 3.177 99 V HA 0.442 4.562 4.120 0.001 0.000 0.219 99 V C 0.728 176.830 176.094 0.013 0.000 1.344 99 V CA 1.088 63.397 62.300 0.014 0.000 1.324 99 V CB -0.045 31.787 31.823 0.016 0.000 1.165 99 V HN 0.922 nan 8.190 nan 0.000 0.510 100 S N -0.713 114.996 115.700 0.015 0.000 2.595 100 S HA 0.426 4.897 4.470 0.001 0.000 0.281 100 S C 0.469 175.078 174.600 0.015 0.000 1.117 100 S CA 0.507 58.715 58.200 0.015 0.000 0.873 100 S CB 1.660 64.869 63.200 0.016 0.000 1.108 100 S HN 0.812 nan 8.310 nan 0.000 0.477 101 E N 0.297 120.506 120.200 0.014 0.000 2.338 101 E HA -0.086 4.265 4.350 0.001 0.000 0.197 101 E C 0.277 176.886 176.600 0.015 0.000 1.007 101 E CA 1.134 57.542 56.400 0.013 0.000 0.849 101 E CB -0.213 29.494 29.700 0.012 0.000 0.774 101 E HN 0.667 nan 8.360 nan 0.000 0.506 102 D N 1.670 122.080 120.400 0.017 0.000 2.369 102 D HA -0.033 4.607 4.640 0.001 0.000 0.211 102 D C -0.267 176.047 176.300 0.023 0.000 1.077 102 D CA 0.019 54.031 54.000 0.019 0.000 0.842 102 D CB 0.156 40.968 40.800 0.020 0.000 0.947 102 D HN 0.498 nan 8.370 nan 0.000 0.509 103 E N 1.194 121.407 120.200 0.023 0.000 2.608 103 E HA 0.156 4.506 4.350 0.001 0.000 0.259 103 E C 0.125 176.742 176.600 0.029 0.000 0.951 103 E CA 0.176 56.592 56.400 0.027 0.000 0.945 103 E CB 0.326 30.041 29.700 0.025 0.000 0.916 103 E HN -0.068 nan 8.360 nan 0.000 0.477 104 K N 1.678 122.100 120.400 0.036 0.000 2.098 104 K HA 0.552 4.872 4.320 0.001 0.000 0.261 104 K C -0.498 176.126 176.600 0.040 0.000 0.987 104 K CA 0.152 56.462 56.287 0.038 0.000 0.916 104 K CB 0.762 33.290 32.500 0.046 0.000 1.039 104 K HN 0.638 nan 8.250 nan 0.000 0.455 105 Y N -2.071 118.250 120.300 0.035 0.000 2.549 105 Y HA 0.745 5.296 4.550 0.001 0.000 0.339 105 Y C -0.142 175.779 175.900 0.035 0.000 1.053 105 Y CA -1.111 57.009 58.100 0.033 0.000 1.105 105 Y CB 1.015 39.487 38.460 0.021 0.000 1.258 105 Y HN 1.653 nan 8.280 nan 0.000 0.478 106 Y N -0.120 120.202 120.300 0.037 0.000 2.389 106 Y HA 0.652 5.203 4.550 0.001 0.000 0.333 106 Y C -0.492 175.430 175.900 0.037 0.000 1.168 106 Y CA -1.370 56.751 58.100 0.035 0.000 1.383 106 Y CB -0.201 38.281 38.460 0.037 0.000 1.146 106 Y HN 2.229 nan 8.280 nan 0.000 0.503 107 L N 3.180 124.421 121.223 0.030 0.000 2.315 107 L HA 0.823 5.164 4.340 0.001 0.000 0.283 107 L C 0.332 177.242 176.870 0.066 0.000 1.089 107 L CA -1.018 53.846 54.840 0.040 0.000 0.833 107 L CB 1.037 43.103 42.059 0.011 0.000 1.170 107 L HN 0.806 nan 8.230 nan 0.000 0.442 108 R N 4.082 124.634 120.500 0.087 0.000 2.280 108 R HA 0.336 4.677 4.340 0.001 0.000 0.326 108 R C 0.435 176.831 176.300 0.159 0.000 1.080 108 R CA 0.174 56.345 56.100 0.118 0.000 1.002 108 R CB 0.723 31.088 30.300 0.107 0.000 1.136 108 R HN 0.957 nan 8.270 nan 0.000 0.509 109 S N 2.266 118.084 115.700 0.197 0.000 2.643 109 S HA 0.131 4.601 4.470 0.001 0.000 0.310 109 S C -0.010 174.723 174.600 0.222 0.000 1.253 109 S CA 0.458 58.812 58.200 0.257 0.000 1.047 109 S CB -0.138 63.279 63.200 0.363 0.000 0.767 109 S HN 0.457 nan 8.310 nan 0.000 0.498 110 L N 3.604 124.951 121.223 0.206 0.000 2.350 110 L HA 0.989 5.329 4.340 0.001 0.000 0.260 110 L C 0.834 177.778 176.870 0.123 0.000 1.015 110 L CA -0.687 54.243 54.840 0.150 0.000 0.821 110 L CB 0.641 42.778 42.059 0.131 0.000 1.370 110 L HN 1.061 nan 8.230 nan 0.000 0.416 111 G N -0.566 108.273 108.800 0.064 0.000 2.636 111 G HA2 0.517 4.478 3.960 0.001 0.000 0.246 111 G HA3 0.517 4.478 3.960 0.001 0.000 0.246 111 G C 0.889 175.807 174.900 0.029 0.000 1.216 111 G CA 1.133 46.257 45.100 0.041 0.000 0.854 111 G HN 1.740 nan 8.290 nan 0.000 0.572 112 E N -0.556 119.653 120.200 0.015 0.000 2.033 112 E HA -0.010 4.341 4.350 0.001 0.000 0.199 112 E C 1.476 178.078 176.600 0.004 0.000 1.011 112 E CA 1.948 58.350 56.400 0.004 0.000 0.815 112 E CB -1.371 28.324 29.700 -0.008 0.000 0.755 112 E HN 1.052 nan 8.360 nan 0.000 0.451 113 D N 1.074 121.473 120.400 -0.003 0.000 2.485 113 D HA 0.480 5.121 4.640 0.001 0.000 0.221 113 D C -1.755 174.533 176.300 -0.020 0.000 1.112 113 D CA -0.834 53.163 54.000 -0.005 0.000 0.911 113 D CB 0.626 41.421 40.800 -0.008 0.000 1.019 113 D HN 0.105 nan 8.370 nan 0.000 0.516 114 P HA -0.261 nan 4.420 nan 0.000 0.214 114 P C 2.411 179.656 177.300 -0.092 0.000 1.172 114 P CA 2.933 66.010 63.100 -0.040 0.000 0.925 114 P CB 0.201 31.924 31.700 0.038 0.000 0.793 115 R N -0.392 120.089 120.500 -0.032 0.000 2.211 115 R HA -0.144 4.197 4.340 0.001 0.000 0.240 115 R C 2.173 178.440 176.300 -0.056 0.000 1.144 115 R CA 2.583 58.665 56.100 -0.030 0.000 0.992 115 R CB -2.137 28.169 30.300 0.010 0.000 0.869 115 R HN 0.472 nan 8.270 nan 0.000 0.462 116 K N 0.396 120.760 120.400 -0.060 0.000 2.324 116 K HA 0.159 4.479 4.320 0.001 0.000 0.222 116 K C 0.531 177.083 176.600 -0.081 0.000 1.107 116 K CA 0.598 56.853 56.287 -0.054 0.000 0.873 116 K CB -0.048 32.435 32.500 -0.029 0.000 1.270 116 K HN 0.545 nan 8.250 nan 0.000 0.456 117 D N 1.899 122.254 120.400 -0.075 0.000 2.256 117 D HA 0.319 4.959 4.640 0.001 0.000 0.250 117 D C 0.475 176.698 176.300 -0.128 0.000 1.093 117 D CA -0.029 53.922 54.000 -0.082 0.000 0.882 117 D CB 1.769 42.545 40.800 -0.040 0.000 1.185 117 D HN 0.362 nan 8.370 nan 0.000 0.437 118 V N -0.668 119.136 119.914 -0.182 0.000 3.185 118 V HA 0.453 4.573 4.120 0.001 0.000 0.305 118 V C 0.419 176.453 176.094 -0.100 0.000 1.090 118 V CA -0.955 61.199 62.300 -0.244 0.000 1.107 118 V CB 0.687 32.203 31.823 -0.511 0.000 1.061 118 V HN 0.599 nan 8.190 nan 0.000 0.480 119 A N 2.058 124.855 122.820 -0.038 0.000 2.409 119 A HA 0.487 4.807 4.320 0.001 0.000 0.267 119 A C -0.022 177.640 177.584 0.130 0.000 1.127 119 A CA -0.024 52.062 52.037 0.081 0.000 0.795 119 A CB -0.088 18.994 19.000 0.137 0.000 1.061 119 A HN 0.994 nan 8.150 nan 0.000 0.502 120 D N 2.967 123.479 120.400 0.187 0.000 2.575 120 D HA 0.280 4.921 4.640 0.001 0.000 0.250 120 D C 0.998 177.454 176.300 0.261 0.000 1.279 120 D CA -0.565 53.593 54.000 0.263 0.000 0.925 120 D CB 0.772 41.734 40.800 0.271 0.000 1.261 120 D HN 0.184 nan 8.370 nan 0.000 0.567 121 I N 3.384 124.115 120.570 0.268 0.000 2.145 121 I HA -0.280 3.891 4.170 0.001 0.000 0.244 121 I C 2.300 178.558 176.117 0.235 0.000 1.075 121 I CA 1.297 62.738 61.300 0.235 0.000 1.332 121 I CB -0.649 37.447 38.000 0.161 0.000 1.033 121 I HN 0.480 nan 8.210 nan 0.000 0.410 122 R N 0.654 121.237 120.500 0.139 0.000 2.117 122 R HA -0.205 4.135 4.340 0.001 0.000 0.243 122 R C 2.412 178.755 176.300 0.071 0.000 1.143 122 R CA 2.279 58.407 56.100 0.045 0.000 0.968 122 R CB -0.443 29.835 30.300 -0.038 0.000 0.863 122 R HN 0.523 nan 8.270 nan 0.000 0.444 123 K N 0.703 121.162 120.400 0.099 0.000 2.099 123 K HA -0.038 4.282 4.320 0.001 0.000 0.203 123 K C 1.957 178.589 176.600 0.052 0.000 1.047 123 K CA 0.812 57.138 56.287 0.065 0.000 0.963 123 K CB -0.364 32.172 32.500 0.061 0.000 0.759 123 K HN 0.154 nan 8.250 nan 0.000 0.451 124 Q N -0.905 118.965 119.800 0.117 0.000 2.046 124 Q HA 0.135 4.476 4.340 0.001 0.000 0.200 124 Q C -0.084 175.778 176.000 -0.230 0.000 0.975 124 Q CA 1.522 57.323 55.803 -0.004 0.000 0.836 124 Q CB 0.091 28.970 28.738 0.236 0.000 0.896 124 Q HN 0.620 nan 8.270 nan 0.000 0.428 125 F N -0.622 119.407 119.950 0.131 0.000 2.550 125 F HA 0.315 4.843 4.527 0.001 0.000 0.348 125 F C -1.951 173.897 175.800 0.080 0.000 1.219 125 F CA -2.183 55.893 58.000 0.127 0.000 1.203 125 F CB 1.514 40.687 39.000 0.289 0.000 1.436 125 F HN -0.031 nan 8.300 nan 0.000 0.541 126 P HA -0.168 nan 4.420 nan 0.000 0.215 126 P C 1.710 179.071 177.300 0.102 0.000 1.153 126 P CA 1.473 64.624 63.100 0.085 0.000 0.853 126 P CB 0.397 32.117 31.700 0.035 0.000 0.788 127 L N -0.805 120.489 121.223 0.119 0.000 1.937 127 L HA -0.143 4.197 4.340 0.001 0.000 0.213 127 L C 2.458 179.451 176.870 0.205 0.000 1.077 127 L CA 1.471 56.390 54.840 0.132 0.000 0.758 127 L CB -1.673 40.454 42.059 0.113 0.000 0.888 127 L HN -0.098 nan 8.230 nan 0.000 0.433 128 L N -2.218 119.153 121.223 0.247 0.000 2.450 128 L HA -0.107 4.233 4.340 0.001 0.000 0.224 128 L C 2.553 179.749 176.870 0.542 0.000 1.149 128 L CA 0.815 55.923 54.840 0.446 0.000 0.816 128 L CB -0.841 41.263 42.059 0.076 0.000 0.932 128 L HN 0.223 nan 8.230 nan 0.000 0.449 129 K N 1.877 122.444 120.400 0.277 0.000 2.032 129 K HA -0.129 4.192 4.320 0.001 0.000 0.209 129 K C 2.111 178.727 176.600 0.027 0.000 1.048 129 K CA 1.754 58.102 56.287 0.103 0.000 0.927 129 K CB -0.908 31.591 32.500 -0.001 0.000 0.712 129 K HN 0.460 nan 8.250 nan 0.000 0.441 130 G N 1.361 110.196 108.800 0.058 0.000 2.485 130 G HA2 -0.250 3.711 3.960 0.001 0.000 0.221 130 G HA3 -0.250 3.711 3.960 0.001 0.000 0.221 130 G C 1.074 175.970 174.900 -0.007 0.000 1.115 130 G CA 1.211 46.317 45.100 0.010 0.000 0.751 130 G HN 0.386 nan 8.290 nan 0.000 0.567 131 D N -0.508 119.927 120.400 0.059 0.000 2.194 131 D HA 0.063 4.703 4.640 0.001 0.000 0.204 131 D C 1.092 177.226 176.300 -0.276 0.000 0.964 131 D CA 0.205 54.152 54.000 -0.088 0.000 0.846 131 D CB 0.634 41.398 40.800 -0.060 0.000 0.962 131 D HN 0.383 nan 8.370 nan 0.000 0.490 132 I N 0.383 120.820 120.570 -0.222 0.000 2.404 132 I HA 0.396 4.566 4.170 0.001 0.000 0.293 132 I C -0.605 175.394 176.117 -0.197 0.000 0.992 132 I CA -0.659 60.503 61.300 -0.230 0.000 1.149 132 I CB 1.287 39.200 38.000 -0.144 0.000 1.315 132 I HN -0.294 nan 8.210 nan 0.000 0.446 133 K N 7.626 127.937 120.400 -0.149 0.000 2.354 133 K HA 0.357 4.678 4.320 0.001 0.000 0.257 133 K C -0.822 175.753 176.600 -0.042 0.000 1.062 133 K CA -0.537 55.656 56.287 -0.157 0.000 0.971 133 K CB 0.152 32.561 32.500 -0.152 0.000 1.305 133 K HN 0.454 nan 8.250 nan 0.000 0.449 134 F N 3.768 123.604 119.950 -0.189 0.000 2.580 134 F HA 0.096 4.624 4.527 0.001 0.000 0.398 134 F C -1.184 174.404 175.800 -0.355 0.000 1.023 134 F CA -1.851 56.015 58.000 -0.222 0.000 1.188 134 F CB 0.054 38.939 39.000 -0.192 0.000 1.005 134 F HN 0.433 nan 8.300 nan 0.000 0.546 135 P HA 0.006 nan 4.420 nan 0.000 0.267 135 P C -0.671 176.107 177.300 -0.870 0.000 1.205 135 P CA -0.067 62.626 63.100 -0.679 0.000 0.765 135 P CB 0.416 31.618 31.700 -0.830 0.000 0.828 136 E N 2.659 122.309 120.200 -0.917 0.000 1.924 136 E HA 0.182 4.533 4.350 0.001 0.000 0.261 136 E C -0.619 175.471 176.600 -0.851 0.000 1.088 136 E CA -0.244 55.650 56.400 -0.845 0.000 0.909 136 E CB -0.152 29.218 29.700 -0.550 0.000 1.112 136 E HN 0.383 nan 8.360 nan 0.000 0.425 137 F N 2.413 121.963 119.950 -0.667 0.000 2.791 137 F HA 0.265 4.793 4.527 0.001 0.000 0.308 137 F C -0.290 175.273 175.800 -0.395 0.000 1.138 137 F CA -1.038 56.664 58.000 -0.497 0.000 1.294 137 F CB -0.154 38.352 39.000 -0.823 0.000 0.975 137 F HN 0.283 nan 8.300 nan 0.000 0.512 138 F N -2.670 117.074 119.950 -0.343 0.000 2.725 138 F HA 0.667 5.194 4.527 0.001 0.000 0.309 138 F C -0.578 175.111 175.800 -0.185 0.000 1.132 138 F CA -1.939 55.838 58.000 -0.373 0.000 0.957 138 F CB 0.376 38.834 39.000 -0.903 0.000 1.286 138 F HN -0.299 nan 8.300 nan 0.000 0.440 139 K N 0.468 120.973 120.400 0.174 0.000 2.368 139 K HA 0.561 4.881 4.320 0.001 0.000 0.282 139 K C 0.745 177.524 176.600 0.298 0.000 1.035 139 K CA 0.303 56.676 56.287 0.143 0.000 0.973 139 K CB -0.102 32.477 32.500 0.131 0.000 0.957 139 K HN 1.192 nan 8.250 nan 0.000 0.474 140 E N 1.486 121.791 120.200 0.174 0.000 2.097 140 E HA -0.232 4.118 4.350 0.001 0.000 0.196 140 E C 2.323 179.126 176.600 0.337 0.000 1.000 140 E CA 2.489 59.036 56.400 0.245 0.000 0.804 140 E CB -1.379 28.372 29.700 0.084 0.000 0.740 140 E HN 1.082 nan 8.360 nan 0.000 0.454 141 E N 0.559 120.902 120.200 0.239 0.000 2.187 141 E HA -0.335 4.016 4.350 0.001 0.000 0.199 141 E C 2.025 178.785 176.600 0.267 0.000 1.004 141 E CA 1.715 58.250 56.400 0.225 0.000 0.813 141 E CB -0.810 28.987 29.700 0.162 0.000 0.736 141 E HN 0.834 nan 8.360 nan 0.000 0.468 142 Q N -1.606 118.382 119.800 0.313 0.000 2.311 142 Q HA 0.164 4.505 4.340 0.001 0.000 0.203 142 Q C 0.901 177.035 176.000 0.223 0.000 0.954 142 Q CA 0.085 56.061 55.803 0.288 0.000 0.885 142 Q CB -0.238 28.720 28.738 0.366 0.000 0.963 142 Q HN 0.691 nan 8.270 nan 0.000 0.471 143 F N 0.292 120.347 119.950 0.175 0.000 2.623 143 F HA -0.196 4.332 4.527 0.001 0.000 0.381 143 F C 0.513 176.413 175.800 0.168 0.000 1.081 143 F CA 0.205 58.271 58.000 0.109 0.000 1.293 143 F CB 0.427 39.643 39.000 0.360 0.000 1.006 143 F HN -0.030 nan 8.300 nan 0.000 0.578 144 F N 3.561 122.904 119.950 -1.013 0.000 2.537 144 F HA 0.368 4.895 4.527 0.001 0.000 0.275 144 F C 0.360 175.592 175.800 -0.947 0.000 0.947 144 F CA 0.822 58.320 58.000 -0.835 0.000 1.238 144 F CB 0.133 38.903 39.000 -0.383 0.000 1.071 144 F HN 0.506 nan 8.300 nan 0.000 0.749 145 S N -0.752 114.595 115.700 -0.589 0.000 2.565 145 S HA 0.595 5.065 4.470 0.001 0.000 0.269 145 S C -1.662 173.048 174.600 0.183 0.000 1.153 145 S CA -0.159 57.933 58.200 -0.181 0.000 0.835 145 S CB 1.299 64.546 63.200 0.078 0.000 1.122 145 S HN 0.430 nan 8.310 nan 0.000 0.462 146 S N 1.529 117.356 115.700 0.211 0.000 2.750 146 S HA 0.706 5.177 4.470 0.001 0.000 0.276 146 S C -1.140 173.486 174.600 0.044 0.000 1.165 146 S CA -0.586 57.676 58.200 0.104 0.000 1.047 146 S CB 0.813 64.141 63.200 0.213 0.000 1.056 146 S HN 0.598 nan 8.310 nan 0.000 0.481 147 V N 3.067 122.942 119.914 -0.064 0.000 2.769 147 V HA 0.571 4.691 4.120 0.001 0.000 0.312 147 V C -0.687 175.340 176.094 -0.112 0.000 1.058 147 V CA -0.914 61.376 62.300 -0.016 0.000 0.952 147 V CB 1.572 33.423 31.823 0.046 0.000 1.019 147 V HN 0.909 nan 8.190 nan 0.000 0.445 148 F N 3.520 123.444 119.950 -0.043 0.000 2.404 148 F HA 0.529 5.056 4.527 0.001 0.000 0.358 148 F C 0.607 176.366 175.800 -0.069 0.000 1.120 148 F CA -0.411 57.516 58.000 -0.123 0.000 1.144 148 F CB 0.883 39.717 39.000 -0.276 0.000 1.133 148 F HN 0.235 nan 8.300 nan 0.000 0.495 149 R N 6.388 126.989 120.500 0.168 0.000 2.310 149 R HA 0.463 4.804 4.340 0.001 0.000 0.316 149 R C -1.013 175.335 176.300 0.081 0.000 1.004 149 R CA -0.479 55.678 56.100 0.094 0.000 0.900 149 R CB 0.674 31.002 30.300 0.046 0.000 1.152 149 R HN 0.583 nan 8.270 nan 0.000 0.513 150 I N 1.419 122.021 120.570 0.053 0.000 2.439 150 I HA 0.346 4.517 4.170 0.001 0.000 0.283 150 I C -0.036 176.093 176.117 0.020 0.000 1.023 150 I CA -0.760 60.555 61.300 0.025 0.000 1.100 150 I CB 1.877 39.863 38.000 -0.022 0.000 1.238 150 I HN 0.377 nan 8.210 nan 0.000 0.445 151 S N 3.087 118.802 115.700 0.025 0.000 2.513 151 S HA 0.557 5.027 4.470 0.001 0.000 0.299 151 S C -0.163 174.453 174.600 0.027 0.000 1.087 151 S CA -0.697 57.519 58.200 0.027 0.000 1.012 151 S CB 1.922 65.140 63.200 0.030 0.000 1.044 151 S HN 0.496 nan 8.310 nan 0.000 0.485 152 S N 3.165 118.881 115.700 0.028 0.000 2.569 152 S HA 0.271 4.741 4.470 0.001 0.000 0.274 152 S C -2.303 172.316 174.600 0.033 0.000 1.353 152 S CA -0.268 57.949 58.200 0.028 0.000 1.023 152 S CB -0.312 62.906 63.200 0.030 0.000 0.876 152 S HN 0.637 nan 8.310 nan 0.000 0.540 153 P HA 0.325 nan 4.420 nan 0.000 0.278 153 P C 0.789 178.110 177.300 0.036 0.000 1.238 153 P CA 0.200 63.320 63.100 0.034 0.000 0.794 153 P CB 0.510 32.229 31.700 0.031 0.000 0.955 154 G N 0.754 109.577 108.800 0.039 0.000 2.184 154 G HA2 -0.212 3.748 3.960 0.001 0.000 0.264 154 G HA3 -0.212 3.748 3.960 0.001 0.000 0.264 154 G C 0.031 174.961 174.900 0.050 0.000 0.975 154 G CA -0.073 45.052 45.100 0.042 0.000 0.642 154 G HN 0.565 nan 8.290 nan 0.000 0.536 159 T N 4.450 119.162 114.554 0.264 0.000 2.831 159 T HA 0.191 4.542 4.350 0.001 0.000 0.291 159 T C 0.113 174.929 174.700 0.193 0.000 0.981 159 T CA 0.756 62.939 62.100 0.138 0.000 1.174 159 T CB -0.658 68.306 68.868 0.161 0.000 0.929 159 T HN 0.656 nan 8.240 nan 0.000 0.532 160 H N 0.910 119.948 119.070 -0.053 0.000 2.959 160 H HA 0.603 5.159 4.556 0.001 0.000 0.296 160 H C -1.162 174.170 175.328 0.007 0.000 1.421 160 H CA -1.185 54.872 56.048 0.014 0.000 1.206 160 H CB 1.120 30.825 29.762 -0.096 0.000 1.891 160 H HN 0.635 nan 8.280 nan 0.000 0.573 161 Y N -0.731 119.656 120.300 0.144 0.000 2.638 161 Y HA 0.650 5.200 4.550 0.001 0.000 0.339 161 Y C -1.664 174.320 175.900 0.140 0.000 1.084 161 Y CA -1.052 57.066 58.100 0.030 0.000 1.068 161 Y CB 1.757 40.091 38.460 -0.210 0.000 1.294 161 Y HN 0.520 nan 8.280 nan 0.000 0.480 162 D N 0.419 120.946 120.400 0.212 0.000 2.601 162 D HA 0.292 4.932 4.640 0.001 0.000 0.230 162 D C 0.288 176.598 176.300 0.018 0.000 1.106 162 D CA -0.668 53.327 54.000 -0.009 0.000 0.873 162 D CB 2.957 43.710 40.800 -0.079 0.000 1.515 162 D HN 0.522 nan 8.370 nan 0.000 0.468 163 V N 0.222 120.071 119.914 -0.109 0.000 2.667 163 V HA -0.072 4.048 4.120 0.001 0.000 0.252 163 V C 1.081 177.079 176.094 -0.160 0.000 1.065 163 V CA 1.116 63.380 62.300 -0.060 0.000 1.083 163 V CB -0.179 31.613 31.823 -0.053 0.000 0.692 163 V HN 0.449 nan 8.190 nan 0.000 0.468 164 M N 0.306 119.677 119.600 -0.381 0.000 2.277 164 M HA 0.324 4.805 4.480 0.001 0.000 0.350 164 M C -0.467 175.637 176.300 -0.326 0.000 1.180 164 M CA -0.381 54.641 55.300 -0.463 0.000 1.103 164 M CB 0.612 32.792 32.600 -0.701 0.000 1.577 164 M HN 0.050 nan 8.290 nan 0.000 0.459 165 D N 2.702 122.795 120.400 -0.513 0.000 2.399 165 D HA 0.219 4.860 4.640 0.001 0.000 0.241 165 D C -0.104 175.887 176.300 -0.515 0.000 1.133 165 D CA 0.492 54.098 54.000 -0.657 0.000 0.890 165 D CB 0.456 40.611 40.800 -1.074 0.000 1.201 165 D HN 0.662 nan 8.370 nan 0.000 0.432 166 N N -2.065 116.564 118.700 -0.118 0.000 2.425 166 N HA 0.486 5.226 4.740 0.001 0.000 0.289 166 N C -1.029 174.684 175.510 0.339 0.000 1.074 166 N CA -0.937 52.250 53.050 0.229 0.000 0.905 166 N CB 0.995 39.520 38.487 0.064 0.000 1.586 166 N HN 0.221 nan 8.380 nan 0.000 0.490 167 L N 1.586 123.140 121.223 0.551 0.000 2.312 167 L HA 0.584 4.924 4.340 0.001 0.000 0.287 167 L C 0.154 177.077 176.870 0.087 0.000 1.091 167 L CA -0.660 54.391 54.840 0.351 0.000 0.846 167 L CB -0.339 41.923 42.059 0.339 0.000 1.219 167 L HN 0.748 nan 8.230 nan 0.000 0.439 168 L N 5.092 126.325 121.223 0.017 0.000 2.342 168 L HA 0.715 5.056 4.340 0.001 0.000 0.285 168 L C 0.366 177.225 176.870 -0.018 0.000 1.095 168 L CA 0.043 54.847 54.840 -0.059 0.000 0.843 168 L CB 0.571 42.569 42.059 -0.101 0.000 1.201 168 L HN 0.767 nan 8.230 nan 0.000 0.445 169 I N 4.160 124.713 120.570 -0.027 0.000 2.353 169 I HA 0.547 4.717 4.170 0.001 0.000 0.293 169 I C -0.061 176.065 176.117 0.015 0.000 0.992 169 I CA -0.518 60.782 61.300 0.001 0.000 1.268 169 I CB 1.168 39.166 38.000 -0.003 0.000 1.387 169 I HN 0.805 nan 8.210 nan 0.000 0.478 170 Q N 3.622 123.439 119.800 0.030 0.000 2.333 170 Q HA 0.616 4.956 4.340 0.001 0.000 0.265 170 Q C -0.454 175.583 176.000 0.062 0.000 0.989 170 Q CA -0.369 55.463 55.803 0.047 0.000 0.842 170 Q CB 2.104 30.865 28.738 0.038 0.000 1.262 170 Q HN 0.714 nan 8.270 nan 0.000 0.451 171 V N 2.523 122.498 119.914 0.102 0.000 3.565 171 V HA 0.145 4.266 4.120 0.001 0.000 0.260 171 V C 0.176 176.339 176.094 0.115 0.000 1.231 171 V CA 0.927 63.294 62.300 0.113 0.000 1.100 171 V CB 1.212 33.156 31.823 0.203 0.000 0.807 171 V HN 0.761 nan 8.190 nan 0.000 0.454 172 T N -1.227 113.394 114.554 0.112 0.000 2.883 172 T HA 0.614 4.964 4.350 0.001 0.000 0.296 172 T C 0.373 175.115 174.700 0.070 0.000 1.117 172 T CA 0.067 62.226 62.100 0.099 0.000 1.006 172 T CB 1.757 70.698 68.868 0.121 0.000 1.191 172 T HN 0.524 nan 8.240 nan 0.000 0.508 173 G N 1.056 109.892 108.800 0.060 0.000 2.564 173 G HA2 0.171 4.131 3.960 0.001 0.000 0.309 173 G HA3 0.171 4.131 3.960 0.001 0.000 0.309 173 G C -0.168 174.757 174.900 0.041 0.000 1.320 173 G CA 0.611 45.740 45.100 0.047 0.000 0.941 173 G HN 1.143 nan 8.290 nan 0.000 0.543 174 K N -1.067 119.355 120.400 0.037 0.000 2.350 174 K HA 1.076 5.397 4.320 0.001 0.000 0.241 174 K C -0.037 176.583 176.600 0.033 0.000 0.994 174 K CA 0.846 57.153 56.287 0.033 0.000 0.839 174 K CB 1.501 34.019 32.500 0.029 0.000 1.244 174 K HN 2.247 nan 8.250 nan 0.000 0.443 175 K N -0.259 120.159 120.400 0.030 0.000 2.527 175 K HA 0.867 5.188 4.320 0.001 0.000 0.260 175 K C -0.118 176.498 176.600 0.027 0.000 0.937 175 K CA -0.098 56.207 56.287 0.030 0.000 0.826 175 K CB 0.966 33.483 32.500 0.029 0.000 1.359 175 K HN 1.630 nan 8.250 nan 0.000 0.434 176 R N -0.430 120.087 120.500 0.029 0.000 2.674 176 R HA 0.998 5.338 4.340 0.001 0.000 0.266 176 R C 0.071 176.387 176.300 0.027 0.000 1.016 176 R CA -0.030 56.087 56.100 0.027 0.000 1.062 176 R CB 0.707 31.025 30.300 0.030 0.000 1.142 176 R HN 2.279 nan 8.270 nan 0.000 0.517 177 V N 0.357 120.283 119.914 0.020 0.000 2.697 177 V HA 0.670 4.791 4.120 0.001 0.000 0.300 177 V C -0.171 175.921 176.094 -0.002 0.000 1.115 177 V CA -0.413 61.897 62.300 0.016 0.000 0.912 177 V CB 1.807 33.633 31.823 0.005 0.000 1.024 177 V HN 1.621 nan 8.190 nan 0.000 0.431 178 V N 4.218 124.118 119.914 -0.023 0.000 2.483 178 V HA 0.981 5.102 4.120 0.001 0.000 0.295 178 V C -0.681 175.262 176.094 -0.250 0.000 1.035 178 V CA -0.862 61.361 62.300 -0.127 0.000 0.896 178 V CB 1.164 32.915 31.823 -0.121 0.000 0.986 178 V HN 0.870 nan 8.190 nan 0.000 0.447 179 L N 5.308 126.308 121.223 -0.372 0.000 2.388 179 L HA 0.726 5.066 4.340 0.001 0.000 0.264 179 L C -1.305 175.316 176.870 -0.414 0.000 0.998 179 L CA -0.287 54.404 54.840 -0.248 0.000 0.817 179 L CB 2.421 44.472 42.059 -0.014 0.000 1.338 179 L HN 0.645 nan 8.230 nan 0.000 0.414 180 F N 0.028 120.147 119.950 0.281 0.000 2.539 180 F HA 0.388 4.915 4.527 0.001 0.000 0.318 180 F C 0.518 176.167 175.800 -0.252 0.000 1.135 180 F CA -0.754 57.349 58.000 0.173 0.000 0.915 180 F CB 2.116 41.261 39.000 0.241 0.000 1.176 180 F HN 0.351 nan 8.300 nan 0.000 0.440 181 S N 3.540 119.018 115.700 -0.370 0.000 2.561 181 S HA 0.029 4.500 4.470 0.001 0.000 0.294 181 S C -1.537 172.614 174.600 -0.749 0.000 1.294 181 S CA -0.711 56.836 58.200 -1.088 0.000 1.055 181 S CB 0.663 63.578 63.200 -0.474 0.000 0.819 181 S HN 0.418 nan 8.310 nan 0.000 0.503 182 P HA -0.009 nan 4.420 nan 0.000 0.228 182 P C 1.043 178.094 177.300 -0.415 0.000 1.151 182 P CA 0.783 63.427 63.100 -0.761 0.000 0.770 182 P CB 0.075 31.279 31.700 -0.825 0.000 0.786 183 R N -0.299 119.974 120.500 -0.378 0.000 2.276 183 R HA 0.009 4.350 4.340 0.001 0.000 0.196 183 R C 0.066 176.190 176.300 -0.293 0.000 0.961 183 R CA 0.549 56.465 56.100 -0.308 0.000 1.024 183 R CB -0.135 30.019 30.300 -0.243 0.000 0.940 183 R HN 0.027 nan 8.270 nan 0.000 0.480 184 D N 0.087 120.353 120.400 -0.224 0.000 2.706 184 D HA 0.125 4.766 4.640 0.001 0.000 0.236 184 D C 0.648 176.731 176.300 -0.361 0.000 1.231 184 D CA 0.064 53.876 54.000 -0.314 0.000 0.828 184 D CB 0.934 41.749 40.800 0.025 0.000 1.015 184 D HN 0.206 nan 8.370 nan 0.000 0.484 185 A N 1.032 123.669 122.820 -0.304 0.000 1.930 185 A HA -0.205 4.115 4.320 0.001 0.000 0.217 185 A C 2.138 179.518 177.584 -0.340 0.000 1.175 185 A CA 0.945 52.855 52.037 -0.211 0.000 0.627 185 A CB -0.234 18.696 19.000 -0.117 0.000 0.815 185 A HN 0.284 nan 8.150 nan 0.000 0.443 186 Q N -0.909 118.619 119.800 -0.452 0.000 2.167 186 Q HA -0.187 4.154 4.340 0.001 0.000 0.202 186 Q C 1.263 177.129 176.000 -0.224 0.000 0.970 186 Q CA 1.478 57.068 55.803 -0.356 0.000 0.855 186 Q CB -0.781 27.754 28.738 -0.337 0.000 0.911 186 Q HN 0.723 nan 8.270 nan 0.000 0.438 187 Y N 0.281 120.503 120.300 -0.130 0.000 2.578 187 Y HA 0.106 4.656 4.550 0.001 0.000 0.297 187 Y C 1.527 177.448 175.900 0.035 0.000 1.176 187 Y CA -0.167 57.916 58.100 -0.028 0.000 1.315 187 Y CB -0.137 38.281 38.460 -0.071 0.000 1.031 187 Y HN 0.027 nan 8.280 nan 0.000 0.524 188 L N -2.214 118.991 121.223 -0.030 0.000 2.590 188 L HA 0.133 4.474 4.340 0.001 0.000 0.227 188 L C -0.388 176.507 176.870 0.041 0.000 1.099 188 L CA -0.243 54.483 54.840 -0.191 0.000 0.872 188 L CB -0.770 40.899 42.059 -0.649 0.000 1.088 188 L HN 0.096 nan 8.230 nan 0.000 0.479 189 Y N -1.583 118.588 120.300 -0.214 0.000 3.057 189 Y HA -0.162 4.388 4.550 0.001 0.000 0.192 189 Y C 0.489 176.303 175.900 -0.144 0.000 1.448 189 Y CA 0.231 58.251 58.100 -0.133 0.000 1.065 189 Y CB -2.502 35.875 38.460 -0.139 0.000 1.369 189 Y HN -0.015 nan 8.280 nan 0.000 0.460 190 L N -0.731 120.477 121.223 -0.025 0.000 2.439 190 L HA 0.802 5.143 4.340 0.001 0.000 0.269 190 L C 0.594 177.478 176.870 0.022 0.000 1.179 190 L CA -0.211 54.623 54.840 -0.010 0.000 0.828 190 L CB 0.420 42.493 42.059 0.024 0.000 1.106 190 L HN 0.679 nan 8.230 nan 0.000 0.467 191 K N 2.419 122.837 120.400 0.029 0.000 2.626 191 K HA 0.745 5.065 4.320 0.001 0.000 0.223 191 K C 0.867 177.481 176.600 0.023 0.000 0.992 191 K CA 0.587 56.884 56.287 0.018 0.000 1.024 191 K CB 0.456 32.952 32.500 -0.008 0.000 1.225 191 K HN 2.964 nan 8.250 nan 0.000 0.498 192 G N 0.789 109.611 108.800 0.036 0.000 2.556 192 G HA2 -0.336 3.624 3.960 0.001 0.000 0.283 192 G HA3 -0.336 3.624 3.960 0.001 0.000 0.283 192 G C 1.451 176.386 174.900 0.059 0.000 1.177 192 G CA 1.597 46.716 45.100 0.032 0.000 0.978 192 G HN 1.694 nan 8.290 nan 0.000 0.554 193 T N -0.699 113.837 114.554 -0.030 0.000 3.023 193 T HA 0.507 4.858 4.350 0.001 0.000 0.266 193 T C 1.366 176.125 174.700 0.098 0.000 1.093 193 T CA 2.493 64.504 62.100 -0.148 0.000 1.129 193 T CB -0.383 68.259 68.868 -0.376 0.000 0.899 193 T HN 1.536 nan 8.240 nan 0.000 0.491 194 K N 1.316 121.803 120.400 0.145 0.000 2.127 194 K HA 0.729 5.050 4.320 0.001 0.000 0.240 194 K C 0.160 176.836 176.600 0.126 0.000 1.024 194 K CA -0.440 55.995 56.287 0.247 0.000 0.918 194 K CB 0.736 33.388 32.500 0.252 0.000 1.108 194 K HN 0.368 nan 8.250 nan 0.000 0.485 195 S N -1.140 114.611 115.700 0.085 0.000 2.532 195 S HA 0.487 4.958 4.470 0.001 0.000 0.299 195 S C 1.179 175.718 174.600 -0.102 0.000 1.105 195 S CA 0.688 58.856 58.200 -0.053 0.000 1.018 195 S CB 1.350 64.446 63.200 -0.174 0.000 1.021 195 S HN 1.065 nan 8.310 nan 0.000 0.483 196 E N 2.767 122.885 120.200 -0.137 0.000 2.219 196 E HA -0.021 4.330 4.350 0.001 0.000 0.198 196 E C 0.837 177.270 176.600 -0.277 0.000 0.998 196 E CA 1.753 58.066 56.400 -0.145 0.000 0.818 196 E CB -0.886 28.808 29.700 -0.011 0.000 0.741 196 E HN 0.756 nan 8.360 nan 0.000 0.477 197 V N 1.877 121.446 119.914 -0.574 0.000 2.400 197 V HA 0.086 4.207 4.120 0.001 0.000 0.263 197 V C 1.424 177.403 176.094 -0.192 0.000 1.026 197 V CA 0.343 62.269 62.300 -0.624 0.000 1.077 197 V CB -0.039 31.296 31.823 -0.814 0.000 1.054 197 V HN 0.458 nan 8.190 nan 0.000 0.477 198 L N 2.912 124.101 121.223 -0.057 0.000 2.185 198 L HA 0.154 4.494 4.340 0.001 0.000 0.198 198 L C 1.716 178.623 176.870 0.062 0.000 1.079 198 L CA 0.589 55.453 54.840 0.040 0.000 0.780 198 L CB -0.152 41.939 42.059 0.053 0.000 0.955 198 L HN 0.588 nan 8.230 nan 0.000 0.462 199 N N 1.853 120.587 118.700 0.057 0.000 2.819 199 N HA 0.028 4.769 4.740 0.001 0.000 0.284 199 N C 1.041 176.584 175.510 0.055 0.000 1.196 199 N CA -0.046 53.040 53.050 0.061 0.000 1.114 199 N CB 0.590 39.112 38.487 0.058 0.000 1.437 199 N HN 0.369 nan 8.380 nan 0.000 0.518 200 I N -1.111 119.501 120.570 0.070 0.000 3.111 200 I HA -0.016 4.154 4.170 0.001 0.000 0.272 200 I C 0.294 176.467 176.117 0.093 0.000 1.268 200 I CA 0.626 61.978 61.300 0.086 0.000 1.467 200 I CB 0.049 38.143 38.000 0.156 0.000 1.087 200 I HN 0.017 nan 8.210 nan 0.000 0.467 201 D N 1.595 122.041 120.400 0.077 0.000 2.305 201 D HA 0.076 4.717 4.640 0.001 0.000 0.206 201 D C 1.072 177.402 176.300 0.051 0.000 0.974 201 D CA 1.041 55.080 54.000 0.065 0.000 0.871 201 D CB -0.252 40.583 40.800 0.058 0.000 0.947 201 D HN 0.584 nan 8.370 nan 0.000 0.516 202 N N 0.898 119.627 118.700 0.047 0.000 2.673 202 N HA 0.239 4.980 4.740 0.001 0.000 0.265 202 N C -2.938 172.594 175.510 0.037 0.000 1.709 202 N CA -1.159 51.913 53.050 0.036 0.000 0.792 202 N CB 0.145 38.651 38.487 0.030 0.000 1.286 202 N HN -0.086 nan 8.380 nan 0.000 0.506 203 P HA 0.240 nan 4.420 nan 0.000 0.271 203 P C 0.008 177.340 177.300 0.053 0.000 1.233 203 P CA 0.527 63.661 63.100 0.056 0.000 0.764 203 P CB -0.075 31.645 31.700 0.033 0.000 0.825 204 D N 2.239 122.675 120.400 0.060 0.000 2.483 204 D HA 0.179 4.820 4.640 0.001 0.000 0.261 204 D C 1.722 177.979 176.300 -0.071 0.000 1.318 204 D CA 0.459 54.445 54.000 -0.024 0.000 1.201 204 D CB -0.684 40.065 40.800 -0.085 0.000 1.127 204 D HN 0.425 nan 8.370 nan 0.000 0.519 205 L N 0.208 121.409 121.223 -0.037 0.000 2.456 205 L HA 0.405 4.745 4.340 0.001 0.000 0.224 205 L C 2.928 179.758 176.870 -0.067 0.000 1.148 205 L CA 2.102 56.921 54.840 -0.036 0.000 0.825 205 L CB -1.140 40.911 42.059 -0.014 0.000 0.937 205 L HN 0.891 nan 8.230 nan 0.000 0.450 206 A N -0.909 121.856 122.820 -0.092 0.000 1.930 206 A HA -0.178 4.143 4.320 0.001 0.000 0.217 206 A C 2.477 179.969 177.584 -0.155 0.000 1.175 206 A CA 1.834 53.814 52.037 -0.095 0.000 0.627 206 A CB -0.349 18.598 19.000 -0.087 0.000 0.815 206 A HN 0.676 nan 8.150 nan 0.000 0.443 207 K N -2.310 117.909 120.400 -0.302 0.000 2.323 207 K HA 0.057 4.377 4.320 0.001 0.000 0.197 207 K C -0.780 175.380 176.600 -0.733 0.000 1.043 207 K CA 0.389 56.340 56.287 -0.560 0.000 0.997 207 K CB 0.225 32.227 32.500 -0.830 0.000 0.807 207 K HN 0.508 nan 8.250 nan 0.000 0.497 208 Y N -0.582 119.598 120.300 -0.199 0.000 2.490 208 Y HA 0.295 4.846 4.550 0.001 0.000 0.346 208 Y C -2.357 173.456 175.900 -0.145 0.000 1.023 208 Y CA -2.635 55.201 58.100 -0.440 0.000 1.142 208 Y CB 1.149 39.090 38.460 -0.864 0.000 1.126 208 Y HN 0.031 nan 8.280 nan 0.000 0.647 209 P HA -0.077 nan 4.420 nan 0.000 0.225 209 P C 1.039 178.403 177.300 0.106 0.000 1.148 209 P CA 1.328 64.480 63.100 0.086 0.000 0.779 209 P CB 0.385 32.129 31.700 0.075 0.000 0.780 210 L N -3.362 118.022 121.223 0.268 0.000 2.513 210 L HA 0.109 4.450 4.340 0.001 0.000 0.222 210 L C 2.620 179.581 176.870 0.150 0.000 1.096 210 L CA 0.246 55.218 54.840 0.220 0.000 0.857 210 L CB -1.096 41.174 42.059 0.351 0.000 1.026 210 L HN -0.100 nan 8.230 nan 0.000 0.469 211 F N -0.611 119.404 119.950 0.108 0.000 2.549 211 F HA -0.175 4.352 4.527 0.001 0.000 0.295 211 F C 2.203 177.963 175.800 -0.067 0.000 1.124 211 F CA 1.666 59.636 58.000 -0.052 0.000 1.482 211 F CB -1.176 37.730 39.000 -0.158 0.000 1.108 211 F HN 0.219 nan 8.300 nan 0.000 0.602 212 S N -0.532 115.117 115.700 -0.085 0.000 2.327 212 S HA 0.117 4.587 4.470 0.001 0.000 0.213 212 S C 2.400 176.908 174.600 -0.154 0.000 1.032 212 S CA 1.179 59.319 58.200 -0.101 0.000 0.960 212 S CB -0.626 62.518 63.200 -0.094 0.000 0.900 212 S HN 0.746 nan 8.310 nan 0.000 0.469 213 K N 1.148 121.341 120.400 -0.345 0.000 2.589 213 K HA 0.517 4.838 4.320 0.001 0.000 0.192 213 K C 0.576 177.064 176.600 -0.186 0.000 1.029 213 K CA 0.731 56.804 56.287 -0.356 0.000 1.031 213 K CB -1.101 31.047 32.500 -0.587 0.000 0.821 213 K HN 0.490 nan 8.250 nan 0.000 0.502 214 A N 1.480 124.264 122.820 -0.061 0.000 2.437 214 A HA 0.536 4.857 4.320 0.001 0.000 0.303 214 A C 0.825 178.568 177.584 0.265 0.000 1.324 214 A CA 0.019 52.167 52.037 0.185 0.000 0.983 214 A CB -0.758 18.260 19.000 0.029 0.000 1.142 214 A HN 0.811 nan 8.150 nan 0.000 0.541 215 R N 1.735 122.413 120.500 0.297 0.000 2.413 215 R HA 0.493 4.833 4.340 0.001 0.000 0.333 215 R C 0.612 177.190 176.300 0.462 0.000 1.074 215 R CA 0.615 56.881 56.100 0.277 0.000 0.982 215 R CB -1.246 29.175 30.300 0.202 0.000 0.981 215 R HN 1.435 nan 8.270 nan 0.000 0.452 216 R N 1.467 122.205 120.500 0.397 0.000 2.707 216 R HA 0.624 4.964 4.340 0.001 0.000 0.270 216 R C -0.531 175.854 176.300 0.142 0.000 1.083 216 R CA 0.287 56.515 56.100 0.214 0.000 1.182 216 R CB 0.218 30.616 30.300 0.163 0.000 1.084 216 R HN 0.824 nan 8.270 nan 0.000 0.528 217 Y N -1.159 119.045 120.300 -0.161 0.000 2.485 217 Y HA 0.609 5.159 4.550 0.001 0.000 0.345 217 Y C 0.762 176.608 175.900 -0.089 0.000 0.998 217 Y CA -0.312 57.753 58.100 -0.058 0.000 1.059 217 Y CB 2.566 41.029 38.460 0.006 0.000 1.234 217 Y HN 0.889 nan 8.280 nan 0.000 0.461 218 E N 1.010 121.258 120.200 0.080 0.000 2.248 218 E HA 0.784 5.134 4.350 0.001 0.000 0.267 218 E C -1.105 175.520 176.600 0.040 0.000 0.877 218 E CA -0.543 55.878 56.400 0.035 0.000 0.759 218 E CB 1.423 31.130 29.700 0.012 0.000 1.182 218 E HN 0.975 nan 8.360 nan 0.000 0.418 219 C N -0.433 118.884 119.300 0.028 0.000 3.320 219 C HA 0.972 5.432 4.460 0.001 0.000 0.335 219 C C -1.059 173.942 174.990 0.019 0.000 1.430 219 C CA -0.015 59.017 59.018 0.024 0.000 1.271 219 C CB 1.249 29.003 27.740 0.023 0.000 1.609 219 C HN 1.139 nan 8.230 nan 0.000 0.457 220 S N 1.008 116.719 115.700 0.019 0.000 2.572 220 S HA 0.694 5.164 4.470 0.001 0.000 0.274 220 S C -1.328 173.284 174.600 0.019 0.000 1.150 220 S CA -0.568 57.644 58.200 0.019 0.000 0.944 220 S CB 1.081 64.293 63.200 0.020 0.000 1.071 220 S HN 0.859 nan 8.310 nan 0.000 0.479 221 L N 2.532 123.767 121.223 0.020 0.000 2.280 221 L HA 0.535 4.876 4.340 0.001 0.000 0.287 221 L C 0.249 177.133 176.870 0.024 0.000 1.023 221 L CA -0.468 54.385 54.840 0.021 0.000 0.819 221 L CB 1.096 43.167 42.059 0.019 0.000 1.212 221 L HN 0.643 nan 8.230 nan 0.000 0.420 222 E N 1.820 122.034 120.200 0.023 0.000 2.250 222 E HA 0.473 4.824 4.350 0.001 0.000 0.269 222 E C -0.184 176.431 176.600 0.025 0.000 1.018 222 E CA -0.857 55.558 56.400 0.024 0.000 0.873 222 E CB 2.069 31.782 29.700 0.021 0.000 1.134 222 E HN 0.680 nan 8.360 nan 0.000 0.403 223 A N 0.895 123.732 122.820 0.029 0.000 2.592 223 A HA 0.218 4.538 4.320 0.001 0.000 0.250 223 A C 1.184 178.780 177.584 0.020 0.000 1.017 223 A CA 1.316 53.372 52.037 0.031 0.000 0.794 223 A CB -0.829 18.191 19.000 0.034 0.000 0.917 223 A HN 0.855 nan 8.150 nan 0.000 0.515 224 G N 2.328 111.139 108.800 0.019 0.000 2.213 224 G HA2 -0.181 3.780 3.960 0.001 0.000 0.226 224 G HA3 -0.181 3.780 3.960 0.001 0.000 0.226 224 G C -0.092 174.817 174.900 0.015 0.000 0.992 224 G CA 0.308 45.413 45.100 0.008 0.000 0.632 224 G HN 0.848 nan 8.290 nan 0.000 0.511 225 D N 0.040 120.452 120.400 0.021 0.000 2.339 225 D HA 0.591 5.232 4.640 0.001 0.000 0.245 225 D C 0.263 176.581 176.300 0.030 0.000 1.115 225 D CA 0.118 54.133 54.000 0.025 0.000 0.917 225 D CB 1.929 42.744 40.800 0.024 0.000 1.192 225 D HN 0.278 nan 8.370 nan 0.000 0.428 226 V N 1.858 121.795 119.914 0.038 0.000 2.760 226 V HA 0.357 4.478 4.120 0.001 0.000 0.309 226 V C -0.996 175.134 176.094 0.059 0.000 1.077 226 V CA -0.904 61.425 62.300 0.049 0.000 0.910 226 V CB 2.113 33.978 31.823 0.071 0.000 1.008 226 V HN 0.298 nan 8.190 nan 0.000 0.424 227 L N 4.799 126.053 121.223 0.053 0.000 2.341 227 L HA 0.680 5.021 4.340 0.001 0.000 0.278 227 L C -1.053 175.881 176.870 0.107 0.000 1.005 227 L CA -0.341 54.530 54.840 0.051 0.000 0.818 227 L CB 1.409 43.461 42.059 -0.013 0.000 1.259 227 L HN 0.590 nan 8.230 nan 0.000 0.418 228 F N 6.542 126.488 119.950 -0.007 0.000 2.405 228 F HA 0.633 5.160 4.527 0.001 0.000 0.355 228 F C -0.766 174.975 175.800 -0.098 0.000 1.121 228 F CA -0.762 57.262 58.000 0.040 0.000 1.112 228 F CB 0.528 39.619 39.000 0.152 0.000 1.126 228 F HN 0.359 nan 8.300 nan 0.000 0.481 229 I N 8.757 128.876 120.570 -0.752 0.000 2.382 229 I HA 0.328 4.499 4.170 0.001 0.000 0.286 229 I C -2.349 173.114 176.117 -1.091 0.000 1.002 229 I CA -2.250 58.541 61.300 -0.849 0.000 1.135 229 I CB 1.716 39.463 38.000 -0.421 0.000 1.288 229 I HN 0.458 nan 8.210 nan 0.000 0.448 230 P HA 0.109 nan 4.420 nan 0.000 0.271 230 P C -0.299 176.793 177.300 -0.348 0.000 1.218 230 P CA -0.285 62.315 63.100 -0.832 0.000 0.780 230 P CB 0.638 31.911 31.700 -0.711 0.000 0.901 231 A N 2.818 125.468 122.820 -0.283 0.000 2.555 231 A HA 0.169 4.489 4.320 0.001 0.000 0.233 231 A C 0.648 178.176 177.584 -0.095 0.000 1.060 231 A CA 0.482 52.423 52.037 -0.159 0.000 0.759 231 A CB -0.931 17.965 19.000 -0.172 0.000 0.995 231 A HN 0.617 nan 8.150 nan 0.000 0.506 232 L N -1.519 119.643 121.223 -0.101 0.000 5.060 232 L HA -0.175 4.166 4.340 0.001 0.000 0.408 232 L C -0.031 176.458 176.870 -0.636 0.000 0.917 232 L CA 1.226 55.814 54.840 -0.420 0.000 1.627 232 L CB -2.565 39.199 42.059 -0.492 0.000 1.732 232 L HN 0.834 nan 8.230 nan 0.000 0.611 233 W N 0.327 121.342 121.300 -0.476 0.000 2.272 233 W HA 0.473 5.134 4.660 0.001 0.000 0.318 233 W C 0.642 176.961 176.519 -0.333 0.000 1.255 233 W CA -0.164 56.907 57.345 -0.456 0.000 1.200 233 W CB 0.223 29.481 29.460 -0.336 0.000 1.170 233 W HN -0.125 nan 8.180 nan 0.000 0.549 234 F N 4.971 125.026 119.950 0.174 0.000 2.444 234 F HA 0.132 4.660 4.527 0.001 0.000 0.360 234 F C 1.139 177.018 175.800 0.131 0.000 1.106 234 F CA -0.477 57.613 58.000 0.152 0.000 1.170 234 F CB 0.172 39.320 39.000 0.247 0.000 1.113 234 F HN 0.243 nan 8.300 nan 0.000 0.521 235 H N 1.863 121.001 119.070 0.113 0.000 2.466 235 H HA 0.385 4.942 4.556 0.001 0.000 0.338 235 H C -1.303 173.988 175.328 -0.061 0.000 1.091 235 H CA -1.031 55.002 56.048 -0.025 0.000 1.207 235 H CB 1.538 31.229 29.762 -0.118 0.000 1.466 235 H HN 0.464 nan 8.280 nan 0.000 0.493 236 N N 3.116 121.860 118.700 0.073 0.000 2.443 236 N HA 0.188 4.928 4.740 0.001 0.000 0.269 236 N C -1.011 174.545 175.510 0.077 0.000 0.985 236 N CA -0.480 52.609 53.050 0.065 0.000 0.921 236 N CB 2.028 40.588 38.487 0.122 0.000 1.195 236 N HN 0.597 nan 8.380 nan 0.000 0.492 237 V N 1.533 121.496 119.914 0.081 0.000 2.370 237 V HA 0.880 5.001 4.120 0.001 0.000 0.283 237 V C 0.046 176.172 176.094 0.053 0.000 1.023 237 V CA -0.657 61.682 62.300 0.065 0.000 0.857 237 V CB 0.415 32.280 31.823 0.071 0.000 0.985 237 V HN 0.438 nan 8.190 nan 0.000 0.443 238 I N 3.410 124.009 120.570 0.049 0.000 2.433 238 I HA 0.820 4.990 4.170 0.001 0.000 0.292 238 I C 0.447 176.589 176.117 0.042 0.000 1.001 238 I CA -0.366 60.963 61.300 0.049 0.000 1.119 238 I CB 1.697 39.730 38.000 0.054 0.000 1.289 238 I HN 0.927 nan 8.210 nan 0.000 0.438 239 S N 3.786 119.510 115.700 0.041 0.000 2.681 239 S HA 0.463 4.933 4.470 0.001 0.000 0.313 239 S C 1.462 176.084 174.600 0.037 0.000 1.137 239 S CA 0.447 58.670 58.200 0.037 0.000 1.045 239 S CB -0.044 63.178 63.200 0.037 0.000 1.208 239 S HN 1.319 nan 8.310 nan 0.000 0.523 240 E N 3.485 123.706 120.200 0.035 0.000 2.333 240 E HA -0.022 4.328 4.350 0.001 0.000 0.198 240 E C 0.559 177.179 176.600 0.032 0.000 1.007 240 E CA 1.193 57.613 56.400 0.033 0.000 0.845 240 E CB -0.175 29.544 29.700 0.031 0.000 0.766 240 E HN 0.874 nan 8.360 nan 0.000 0.507 241 E N -3.576 116.644 120.200 0.033 0.000 2.446 241 E HA 0.636 4.987 4.350 0.001 0.000 0.269 241 E C -0.640 175.981 176.600 0.034 0.000 0.977 241 E CA -0.627 55.792 56.400 0.033 0.000 0.854 241 E CB 1.530 31.250 29.700 0.033 0.000 1.545 241 E HN 0.317 nan 8.360 nan 0.000 0.448 242 F N 0.765 120.735 119.950 0.034 0.000 2.506 242 F HA 0.602 5.129 4.527 0.001 0.000 0.371 242 F C 0.631 176.457 175.800 0.042 0.000 1.078 242 F CA 0.220 58.241 58.000 0.035 0.000 1.195 242 F CB 0.491 39.510 39.000 0.031 0.000 1.099 242 F HN 0.410 nan 8.300 nan 0.000 0.548 243 G N 1.208 110.035 108.800 0.045 0.000 2.659 243 G HA2 0.570 4.531 3.960 0.001 0.000 0.296 243 G HA3 0.570 4.531 3.960 0.001 0.000 0.296 243 G C -1.578 173.363 174.900 0.068 0.000 1.369 243 G CA -0.655 44.480 45.100 0.059 0.000 0.937 243 G HN 1.019 nan 8.290 nan 0.000 0.485 244 V N 0.655 120.628 119.914 0.099 0.000 2.370 244 V HA 0.792 4.912 4.120 0.001 0.000 0.283 244 V C 0.744 176.926 176.094 0.146 0.000 1.023 244 V CA 0.014 62.392 62.300 0.129 0.000 0.857 244 V CB 1.231 33.165 31.823 0.184 0.000 0.985 244 V HN 1.050 nan 8.190 nan 0.000 0.443 245 G N 2.926 111.802 108.800 0.127 0.000 2.519 245 G HA2 0.820 4.781 3.960 0.001 0.000 0.307 245 G HA3 0.820 4.781 3.960 0.001 0.000 0.307 245 G C -1.228 173.710 174.900 0.063 0.000 1.266 245 G CA -0.328 44.825 45.100 0.087 0.000 0.970 245 G HN 1.163 nan 8.290 nan 0.000 0.481 246 V N 0.569 120.483 119.914 0.001 0.000 2.668 246 V HA 0.756 4.876 4.120 0.001 0.000 0.304 246 V C -0.698 175.308 176.094 -0.146 0.000 1.071 246 V CA -1.162 61.077 62.300 -0.103 0.000 0.894 246 V CB 1.906 33.667 31.823 -0.103 0.000 1.008 246 V HN 1.059 nan 8.190 nan 0.000 0.425 247 N N 3.864 122.434 118.700 -0.217 0.000 2.335 247 N HA 0.851 5.591 4.740 0.001 0.000 0.304 247 N C -1.226 174.053 175.510 -0.385 0.000 1.135 247 N CA -0.764 52.108 53.050 -0.296 0.000 0.817 247 N CB 2.473 40.742 38.487 -0.364 0.000 1.294 247 N HN 0.594 nan 8.380 nan 0.000 0.497 248 I N 1.102 121.485 120.570 -0.311 0.000 2.406 248 I HA 0.376 4.547 4.170 0.001 0.000 0.290 248 I C -0.973 175.182 176.117 0.064 0.000 0.999 248 I CA -0.773 60.434 61.300 -0.154 0.000 1.124 248 I CB 0.829 38.778 38.000 -0.085 0.000 1.289 248 I HN 0.406 nan 8.210 nan 0.000 0.441 249 F N 5.120 125.218 119.950 0.248 0.000 2.422 249 F HA 0.573 5.100 4.527 0.001 0.000 0.333 249 F C -0.070 175.878 175.800 0.246 0.000 1.095 249 F CA -0.899 57.232 58.000 0.219 0.000 1.038 249 F CB 1.383 40.506 39.000 0.205 0.000 1.156 249 F HN 0.524 nan 8.300 nan 0.000 0.483 250 W N 0.840 122.119 121.300 -0.035 0.000 3.018 250 W HA 0.679 5.339 4.660 0.001 0.000 0.352 250 W C -1.829 174.563 176.519 -0.213 0.000 1.230 250 W CA -1.463 55.727 57.345 -0.258 0.000 1.162 250 W CB 0.807 29.846 29.460 -0.702 0.000 1.483 250 W HN 0.281 nan 8.180 nan 0.000 0.584 251 K N 1.792 122.123 120.400 -0.114 0.000 2.292 251 K HA 0.058 4.378 4.320 0.001 0.000 0.290 251 K C 0.503 177.202 176.600 0.165 0.000 1.083 251 K CA -0.312 55.884 56.287 -0.152 0.000 0.918 251 K CB 0.714 33.162 32.500 -0.086 0.000 1.089 251 K HN 0.632 nan 8.250 nan 0.000 0.473 252 H N 3.128 122.232 119.070 0.056 0.000 2.457 252 H HA -0.007 4.549 4.556 0.001 0.000 0.294 252 H C 0.084 175.560 175.328 0.247 0.000 1.064 252 H CA 1.346 57.507 56.048 0.189 0.000 1.330 252 H CB 0.254 30.064 29.762 0.081 0.000 1.395 252 H HN 0.400 nan 8.280 nan 0.000 0.541 253 L N 0.013 121.401 121.223 0.274 0.000 2.397 253 L HA 0.416 4.757 4.340 0.001 0.000 0.266 253 L C -2.056 174.955 176.870 0.234 0.000 1.040 253 L CA -2.590 52.316 54.840 0.109 0.000 0.800 253 L CB 1.003 42.990 42.059 -0.120 0.000 1.324 253 L HN -0.012 nan 8.230 nan 0.000 0.469 254 P HA 0.099 nan 4.420 nan 0.000 0.271 254 P C 0.099 177.535 177.300 0.227 0.000 1.220 254 P CA 0.030 63.215 63.100 0.142 0.000 0.768 254 P CB 0.828 32.563 31.700 0.057 0.000 0.848 255 S N 2.206 118.081 115.700 0.291 0.000 2.461 255 S HA -0.211 4.260 4.470 0.001 0.000 0.246 255 S C 1.482 176.265 174.600 0.303 0.000 1.007 255 S CA 1.246 59.676 58.200 0.384 0.000 0.976 255 S CB -0.560 62.772 63.200 0.219 0.000 0.763 255 S HN 0.645 nan 8.310 nan 0.000 0.508 256 E N 0.495 120.781 120.200 0.143 0.000 2.274 256 E HA -0.061 4.289 4.350 0.001 0.000 0.194 256 E C 1.724 178.318 176.600 -0.010 0.000 0.996 256 E CA 0.749 57.189 56.400 0.067 0.000 0.840 256 E CB -0.848 28.875 29.700 0.039 0.000 0.772 256 E HN 0.530 nan 8.360 nan 0.000 0.491 257 C N 0.632 119.850 119.300 -0.136 0.000 2.456 257 C HA 0.029 4.489 4.460 0.001 0.000 0.279 257 C C 0.747 175.509 174.990 -0.381 0.000 1.427 257 C CA -0.130 58.694 59.018 -0.324 0.000 1.778 257 C CB -1.353 26.067 27.740 -0.532 0.000 1.842 257 C HN 0.266 nan 8.230 nan 0.000 0.531 258 Y N 1.910 122.205 120.300 -0.009 0.000 2.320 258 Y HA 0.342 4.893 4.550 0.001 0.000 0.324 258 Y C 0.511 176.414 175.900 0.005 0.000 1.190 258 Y CA -1.243 56.844 58.100 -0.021 0.000 1.215 258 Y CB 0.324 38.759 38.460 -0.042 0.000 1.221 258 Y HN 0.217 nan 8.280 nan 0.000 0.486 259 D N 2.097 122.586 120.400 0.149 0.000 2.302 259 D HA 0.050 4.690 4.640 0.001 0.000 0.248 259 D C 0.170 176.541 176.300 0.119 0.000 1.094 259 D CA -0.467 53.594 54.000 0.102 0.000 0.897 259 D CB 1.484 42.327 40.800 0.070 0.000 1.200 259 D HN 0.373 nan 8.370 nan 0.000 0.429 260 K N 1.076 121.531 120.400 0.092 0.000 2.439 260 K HA -0.055 4.265 4.320 0.001 0.000 0.197 260 K C 1.697 178.335 176.600 0.064 0.000 1.041 260 K CA 0.781 57.117 56.287 0.083 0.000 0.970 260 K CB -0.603 31.934 32.500 0.063 0.000 0.773 260 K HN 0.740 nan 8.250 nan 0.000 0.479 261 T N -1.292 113.299 114.554 0.062 0.000 3.148 261 T HA -0.019 4.332 4.350 0.001 0.000 0.253 261 T C 0.214 174.946 174.700 0.053 0.000 1.134 261 T CA -0.169 61.960 62.100 0.048 0.000 1.051 261 T CB -0.050 68.850 68.868 0.053 0.000 0.959 261 T HN -0.152 nan 8.240 nan 0.000 0.525 262 D N 1.735 122.184 120.400 0.082 0.000 2.313 262 D HA 0.317 4.958 4.640 0.001 0.000 0.239 262 D C 1.190 177.552 176.300 0.102 0.000 1.142 262 D CA -0.082 53.985 54.000 0.112 0.000 0.847 262 D CB 1.731 42.615 40.800 0.139 0.000 1.082 262 D HN 0.326 nan 8.370 nan 0.000 0.480 263 T N 0.083 114.591 114.554 -0.076 0.000 2.971 263 T HA 0.038 4.388 4.350 0.001 0.000 0.252 263 T C 1.401 176.010 174.700 -0.153 0.000 1.022 263 T CA 0.073 62.044 62.100 -0.216 0.000 0.980 263 T CB -0.330 68.303 68.868 -0.391 0.000 1.044 263 T HN 0.332 nan 8.240 nan 0.000 0.501 264 Y N 2.286 122.666 120.300 0.134 0.000 2.269 264 Y HA 0.451 5.001 4.550 0.001 0.000 0.294 264 Y C 2.186 178.109 175.900 0.038 0.000 1.120 264 Y CA 0.452 58.614 58.100 0.103 0.000 1.159 264 Y CB -0.247 38.231 38.460 0.029 0.000 1.024 264 Y HN 0.389 nan 8.280 nan 0.000 0.532 265 G N 0.440 109.295 108.800 0.091 0.000 2.145 265 G HA2 -0.272 3.689 3.960 0.001 0.000 0.176 265 G HA3 -0.272 3.689 3.960 0.001 0.000 0.176 265 G C 0.332 175.061 174.900 -0.285 0.000 1.013 265 G CA 0.376 45.245 45.100 -0.384 0.000 0.689 265 G HN 0.622 nan 8.290 nan 0.000 0.506 266 N N -1.119 117.533 118.700 -0.080 0.000 2.460 266 N HA 0.164 4.905 4.740 0.001 0.000 0.193 266 N C 0.849 176.314 175.510 -0.076 0.000 1.080 266 N CA -0.344 52.639 53.050 -0.112 0.000 0.869 266 N CB 0.350 38.778 38.487 -0.099 0.000 1.201 266 N HN 0.274 nan 8.380 nan 0.000 0.457 267 K N 1.510 121.915 120.400 0.008 0.000 2.401 267 K HA 0.042 4.362 4.320 0.001 0.000 0.278 267 K C -0.877 175.738 176.600 0.025 0.000 1.018 267 K CA -0.269 56.035 56.287 0.028 0.000 0.981 267 K CB 0.544 33.085 32.500 0.069 0.000 0.933 267 K HN 0.200 nan 8.250 nan 0.000 0.477 268 D N 4.227 124.647 120.400 0.034 0.000 2.400 268 D HA 0.044 4.685 4.640 0.001 0.000 0.238 268 D C -2.308 174.010 176.300 0.029 0.000 1.157 268 D CA -1.228 52.798 54.000 0.044 0.000 0.889 268 D CB -0.003 40.825 40.800 0.045 0.000 1.199 268 D HN 0.198 nan 8.370 nan 0.000 0.436 269 P HA -0.043 nan 4.420 nan 0.000 0.266 269 P C 1.028 178.310 177.300 -0.030 0.000 1.193 269 P CA 0.149 63.218 63.100 -0.051 0.000 0.770 269 P CB 0.364 31.987 31.700 -0.128 0.000 0.836 270 T N 0.493 115.031 114.554 -0.027 0.000 2.665 270 T HA -0.275 4.076 4.350 0.001 0.000 0.268 270 T C 1.743 176.431 174.700 -0.020 0.000 1.035 270 T CA 1.502 63.596 62.100 -0.011 0.000 1.151 270 T CB -1.212 67.654 68.868 -0.003 0.000 0.862 270 T HN 0.375 nan 8.240 nan 0.000 0.438 271 A N 1.706 124.503 122.820 -0.039 0.000 2.019 271 A HA 0.331 4.651 4.320 0.001 0.000 0.219 271 A C 2.693 180.260 177.584 -0.030 0.000 1.164 271 A CA 1.762 53.778 52.037 -0.036 0.000 0.644 271 A CB -1.136 17.834 19.000 -0.050 0.000 0.805 271 A HN 0.764 nan 8.150 nan 0.000 0.449 272 A N -1.253 121.548 122.820 -0.033 0.000 1.975 272 A HA 0.083 4.403 4.320 0.001 0.000 0.215 272 A C 2.355 179.935 177.584 -0.006 0.000 1.170 272 A CA 1.640 53.663 52.037 -0.023 0.000 0.656 272 A CB -0.577 18.408 19.000 -0.026 0.000 0.821 272 A HN 0.544 nan 8.150 nan 0.000 0.449 273 S N -0.636 115.063 115.700 -0.001 0.000 2.436 273 S HA -0.033 4.437 4.470 0.001 0.000 0.228 273 S C 2.331 176.935 174.600 0.006 0.000 1.014 273 S CA 1.435 59.640 58.200 0.008 0.000 0.950 273 S CB -0.370 62.838 63.200 0.014 0.000 0.784 273 S HN 0.710 nan 8.310 nan 0.000 0.504 274 R N 1.076 121.577 120.500 0.001 0.000 2.057 274 R HA 0.374 4.715 4.340 0.001 0.000 0.229 274 R C 2.650 178.951 176.300 0.002 0.000 1.136 274 R CA 1.693 57.794 56.100 0.002 0.000 0.952 274 R CB -1.792 28.507 30.300 -0.001 0.000 0.848 274 R HN 0.609 nan 8.270 nan 0.000 0.430 275 A N 0.963 123.782 122.820 -0.002 0.000 2.009 275 A HA 0.016 4.336 4.320 0.001 0.000 0.222 275 A C 2.754 180.341 177.584 0.004 0.000 1.175 275 A CA 2.525 54.562 52.037 0.000 0.000 0.651 275 A CB -0.864 18.133 19.000 -0.005 0.000 0.815 275 A HN 1.052 nan 8.150 nan 0.000 0.459 276 A N -1.793 121.031 122.820 0.005 0.000 1.898 276 A HA 0.163 4.483 4.320 0.001 0.000 0.214 276 A C 2.397 179.987 177.584 0.009 0.000 1.183 276 A CA 2.207 54.250 52.037 0.009 0.000 0.622 276 A CB -1.100 17.907 19.000 0.012 0.000 0.824 276 A HN 0.832 nan 8.150 nan 0.000 0.444 277 Q N 0.407 120.212 119.800 0.009 0.000 1.975 277 Q HA -0.167 4.173 4.340 0.001 0.000 0.205 277 Q C 2.067 178.072 176.000 0.007 0.000 0.990 277 Q CA 1.862 57.670 55.803 0.008 0.000 0.845 277 Q CB -1.231 27.512 28.738 0.008 0.000 0.913 277 Q HN 0.732 nan 8.270 nan 0.000 0.420 278 I N 0.055 120.629 120.570 0.006 0.000 2.132 278 I HA -0.365 3.805 4.170 0.001 0.000 0.238 278 I C 2.581 178.702 176.117 0.007 0.000 1.012 278 I CA 2.098 63.401 61.300 0.006 0.000 1.288 278 I CB -0.491 37.513 38.000 0.006 0.000 0.997 278 I HN 0.504 nan 8.210 nan 0.000 0.402 279 L N 0.791 122.020 121.223 0.009 0.000 2.261 279 L HA -0.234 4.107 4.340 0.001 0.000 0.216 279 L C 1.555 178.432 176.870 0.011 0.000 1.114 279 L CA 2.016 56.863 54.840 0.012 0.000 0.777 279 L CB -0.661 41.406 42.059 0.014 0.000 0.910 279 L HN 0.189 nan 8.230 nan 0.000 0.440 280 D N -0.573 119.833 120.400 0.009 0.000 2.317 280 D HA -0.030 4.611 4.640 0.001 0.000 0.211 280 D C 2.414 178.718 176.300 0.007 0.000 0.966 280 D CA 1.144 55.149 54.000 0.009 0.000 0.876 280 D CB 0.050 40.855 40.800 0.009 0.000 0.927 280 D HN 0.450 nan 8.370 nan 0.000 0.519 281 R N 1.054 121.557 120.500 0.005 0.000 2.057 281 R HA 0.227 4.567 4.340 0.001 0.000 0.229 281 R C 2.323 178.624 176.300 0.001 0.000 1.136 281 R CA 1.516 57.618 56.100 0.003 0.000 0.952 281 R CB -1.505 28.795 30.300 0.001 0.000 0.848 281 R HN 0.212 nan 8.270 nan 0.000 0.430 282 A N 1.096 123.917 122.820 0.002 0.000 1.940 282 A HA -0.155 4.165 4.320 0.001 0.000 0.221 282 A C 2.502 180.089 177.584 0.005 0.000 1.190 282 A CA 1.841 53.879 52.037 0.001 0.000 0.647 282 A CB -0.554 18.449 19.000 0.005 0.000 0.821 282 A HN 0.487 nan 8.150 nan 0.000 0.457 283 L N -1.237 119.993 121.223 0.011 0.000 2.109 283 L HA -0.153 4.187 4.340 0.001 0.000 0.207 283 L C 3.224 180.104 176.870 0.015 0.000 1.086 283 L CA 1.537 56.387 54.840 0.017 0.000 0.760 283 L CB -0.610 41.459 42.059 0.017 0.000 0.910 283 L HN 0.564 nan 8.230 nan 0.000 0.437 284 K N 0.194 120.600 120.400 0.009 0.000 1.985 284 K HA -0.229 4.091 4.320 0.001 0.000 0.210 284 K C 2.154 178.756 176.600 0.004 0.000 1.047 284 K CA 2.187 58.478 56.287 0.007 0.000 0.932 284 K CB -1.801 30.702 32.500 0.004 0.000 0.716 284 K HN 0.503 nan 8.250 nan 0.000 0.439 285 T N -0.067 114.486 114.554 -0.002 0.000 2.595 285 T HA -0.184 4.167 4.350 0.001 0.000 0.264 285 T C 1.966 176.661 174.700 -0.008 0.000 1.058 285 T CA 1.770 63.864 62.100 -0.010 0.000 1.166 285 T CB -0.454 68.402 68.868 -0.019 0.000 0.863 285 T HN 0.356 nan 8.240 nan 0.000 0.415 286 L N 1.058 122.279 121.223 -0.002 0.000 2.051 286 L HA -0.144 4.196 4.340 0.001 0.000 0.214 286 L C 3.100 179.992 176.870 0.036 0.000 1.076 286 L CA 1.891 56.741 54.840 0.016 0.000 0.758 286 L CB -1.054 41.027 42.059 0.037 0.000 0.890 286 L HN 0.565 nan 8.230 nan 0.000 0.433 287 A N -0.112 122.726 122.820 0.030 0.000 2.042 287 A HA -0.298 4.023 4.320 0.001 0.000 0.222 287 A C 2.204 179.804 177.584 0.027 0.000 1.167 287 A CA 2.033 54.090 52.037 0.034 0.000 0.649 287 A CB -0.956 18.058 19.000 0.023 0.000 0.809 287 A HN 0.628 nan 8.150 nan 0.000 0.457 288 E N -1.125 119.081 120.200 0.011 0.000 2.455 288 E HA 0.181 4.532 4.350 0.001 0.000 0.202 288 E C 0.546 177.141 176.600 -0.009 0.000 1.045 288 E CA 1.168 57.565 56.400 -0.004 0.000 0.872 288 E CB -0.608 29.081 29.700 -0.019 0.000 0.792 288 E HN 0.465 nan 8.360 nan 0.000 0.542 289 L N -0.934 120.297 121.223 0.014 0.000 2.313 289 L HA 0.540 4.881 4.340 0.001 0.000 0.268 289 L C -2.351 174.561 176.870 0.071 0.000 1.010 289 L CA -2.815 52.029 54.840 0.008 0.000 0.814 289 L CB 1.496 43.570 42.059 0.024 0.000 1.304 289 L HN -0.148 nan 8.230 nan 0.000 0.441 290 P HA 0.065 nan 4.420 nan 0.000 0.268 290 P C 0.462 177.876 177.300 0.190 0.000 1.208 290 P CA -0.169 63.020 63.100 0.148 0.000 0.777 290 P CB 0.665 32.492 31.700 0.213 0.000 0.875 291 E N 2.188 122.462 120.200 0.124 0.000 2.154 291 E HA -0.363 3.987 4.350 0.001 0.000 0.240 291 E C 1.703 178.373 176.600 0.116 0.000 1.059 291 E CA 2.426 58.886 56.400 0.099 0.000 0.954 291 E CB -0.618 29.120 29.700 0.063 0.000 0.842 291 E HN 0.645 nan 8.360 nan 0.000 0.508 292 E N -1.323 118.928 120.200 0.085 0.000 2.136 292 E HA -0.317 4.034 4.350 0.001 0.000 0.208 292 E C 2.140 178.736 176.600 -0.006 0.000 1.035 292 E CA 2.034 58.426 56.400 -0.013 0.000 0.838 292 E CB -0.342 29.283 29.700 -0.126 0.000 0.748 292 E HN 0.504 nan 8.360 nan 0.000 0.459 293 Y N -0.087 120.261 120.300 0.080 0.000 2.176 293 Y HA -0.031 4.520 4.550 0.001 0.000 0.291 293 Y C 2.809 178.856 175.900 0.246 0.000 1.122 293 Y CA 1.428 59.626 58.100 0.163 0.000 1.128 293 Y CB -0.387 38.190 38.460 0.195 0.000 1.005 293 Y HN -0.041 nan 8.280 nan 0.000 0.509 294 R N 0.640 121.357 120.500 0.362 0.000 2.134 294 R HA -0.304 4.036 4.340 0.001 0.000 0.248 294 R C 1.815 178.231 176.300 0.194 0.000 1.143 294 R CA 2.455 58.704 56.100 0.248 0.000 0.957 294 R CB -0.636 29.759 30.300 0.158 0.000 0.867 294 R HN 0.490 nan 8.270 nan 0.000 0.441 295 D N -0.874 119.613 120.400 0.144 0.000 2.088 295 D HA -0.235 4.405 4.640 0.001 0.000 0.191 295 D C 1.819 178.157 176.300 0.063 0.000 0.992 295 D CA 1.631 55.681 54.000 0.083 0.000 0.831 295 D CB -0.293 40.542 40.800 0.058 0.000 0.973 295 D HN 0.262 nan 8.370 nan 0.000 0.447 296 F N -0.373 119.510 119.950 -0.110 0.000 2.154 296 F HA -0.248 4.280 4.527 0.001 0.000 0.301 296 F C 1.556 177.210 175.800 -0.242 0.000 1.087 296 F CA 1.461 59.319 58.000 -0.237 0.000 1.274 296 F CB -0.407 38.338 39.000 -0.425 0.000 1.009 296 F HN 0.102 nan 8.300 nan 0.000 0.485 297 Y N -0.052 120.229 120.300 -0.031 0.000 2.365 297 Y HA 0.128 4.678 4.550 0.001 0.000 0.293 297 Y C 2.546 178.360 175.900 -0.144 0.000 1.119 297 Y CA 0.691 58.705 58.100 -0.144 0.000 1.203 297 Y CB -1.300 37.197 38.460 0.062 0.000 1.026 297 Y HN 0.141 nan 8.280 nan 0.000 0.549 298 A N 0.726 123.583 122.820 0.061 0.000 1.892 298 A HA -0.255 4.066 4.320 0.001 0.000 0.218 298 A C 2.309 179.860 177.584 -0.055 0.000 1.188 298 A CA 2.005 54.051 52.037 0.014 0.000 0.631 298 A CB -0.587 18.428 19.000 0.025 0.000 0.822 298 A HN 0.422 nan 8.150 nan 0.000 0.447 299 R N -0.894 119.533 120.500 -0.122 0.000 2.081 299 R HA -0.165 4.176 4.340 0.001 0.000 0.235 299 R C 2.508 178.694 176.300 -0.191 0.000 1.131 299 R CA 1.566 57.573 56.100 -0.156 0.000 0.960 299 R CB -0.424 29.764 30.300 -0.188 0.000 0.856 299 R HN 0.691 nan 8.270 nan 0.000 0.436 300 R N 1.336 121.663 120.500 -0.289 0.000 2.094 300 R HA -0.152 4.188 4.340 0.001 0.000 0.239 300 R C 2.273 178.522 176.300 -0.084 0.000 1.137 300 R CA 1.976 57.940 56.100 -0.227 0.000 0.943 300 R CB -0.257 29.905 30.300 -0.229 0.000 0.850 300 R HN 0.139 nan 8.270 nan 0.000 0.433 301 M N 0.731 120.306 119.600 -0.041 0.000 2.073 301 M HA -0.176 4.304 4.480 0.001 0.000 0.258 301 M C 2.496 178.803 176.300 0.011 0.000 1.070 301 M CA 2.268 57.577 55.300 0.015 0.000 1.103 301 M CB -0.745 31.867 32.600 0.020 0.000 1.321 301 M HN 0.334 nan 8.290 nan 0.000 0.405 302 V N 0.035 119.928 119.914 -0.035 0.000 2.490 302 V HA -0.185 3.936 4.120 0.001 0.000 0.250 302 V C 2.202 178.226 176.094 -0.117 0.000 1.061 302 V CA 1.404 63.663 62.300 -0.067 0.000 1.064 302 V CB -0.645 31.140 31.823 -0.062 0.000 0.670 302 V HN 0.391 nan 8.190 nan 0.000 0.461 303 L N 0.441 121.609 121.223 -0.092 0.000 1.989 303 L HA -0.201 4.140 4.340 0.001 0.000 0.211 303 L C 2.744 179.567 176.870 -0.079 0.000 1.071 303 L CA 2.871 57.651 54.840 -0.100 0.000 0.749 303 L CB -1.891 40.122 42.059 -0.077 0.000 0.890 303 L HN 0.629 nan 8.230 nan 0.000 0.431 304 H N -0.319 118.676 119.070 -0.125 0.000 2.352 304 H HA -0.168 4.389 4.556 0.001 0.000 0.299 304 H C 2.416 177.673 175.328 -0.118 0.000 1.097 304 H CA 1.844 57.832 56.048 -0.101 0.000 1.311 304 H CB 0.310 30.030 29.762 -0.069 0.000 1.377 304 H HN 0.250 nan 8.280 nan 0.000 0.504 305 I N 0.939 121.399 120.570 -0.184 0.000 2.142 305 I HA -0.315 3.856 4.170 0.001 0.000 0.240 305 I C 2.759 178.664 176.117 -0.354 0.000 1.078 305 I CA 1.415 62.572 61.300 -0.239 0.000 1.343 305 I CB -0.259 37.681 38.000 -0.100 0.000 1.046 305 I HN 0.375 nan 8.210 nan 0.000 0.405 306 Q N 0.253 119.698 119.800 -0.592 0.000 2.061 306 Q HA -0.286 4.054 4.340 0.001 0.000 0.204 306 Q C 1.819 177.539 176.000 -0.468 0.000 0.984 306 Q CA 2.082 57.239 55.803 -1.075 0.000 0.846 306 Q CB -0.409 27.700 28.738 -1.048 0.000 0.902 306 Q HN 0.498 nan 8.270 nan 0.000 0.421 307 D N 0.672 120.891 120.400 -0.302 0.000 2.103 307 D HA -0.241 4.400 4.640 0.001 0.000 0.190 307 D C 2.159 178.367 176.300 -0.154 0.000 0.997 307 D CA 2.862 56.758 54.000 -0.173 0.000 0.833 307 D CB -0.084 40.647 40.800 -0.114 0.000 0.961 307 D HN 0.203 nan 8.370 nan 0.000 0.447 308 K N -0.060 120.198 120.400 -0.237 0.000 2.021 308 K HA 0.362 4.683 4.320 0.001 0.000 0.205 308 K C 2.232 178.770 176.600 -0.103 0.000 1.047 308 K CA 1.592 57.758 56.287 -0.202 0.000 0.943 308 K CB -0.997 31.282 32.500 -0.369 0.000 0.725 308 K HN 0.338 nan 8.250 nan 0.000 0.439 309 A N -1.434 121.343 122.820 -0.071 0.000 2.252 309 A HA 0.339 4.660 4.320 0.001 0.000 0.213 309 A C 2.018 179.689 177.584 0.145 0.000 1.188 309 A CA 0.164 52.216 52.037 0.025 0.000 0.863 309 A CB -0.225 18.786 19.000 0.020 0.000 0.893 309 A HN 0.541 nan 8.150 nan 0.000 0.495 310 Y N 0.996 121.244 120.300 -0.088 0.000 2.163 310 Y HA -0.055 4.496 4.550 0.001 0.000 0.288 310 Y C 1.601 177.460 175.900 -0.068 0.000 1.136 310 Y CA 1.276 59.329 58.100 -0.079 0.000 1.147 310 Y CB 0.160 38.576 38.460 -0.073 0.000 0.987 310 Y HN 0.634 nan 8.280 nan 0.000 0.509 311 S N 0.000 115.761 115.700 0.102 0.000 2.498 311 S HA 0.000 4.470 4.470 0.001 0.000 0.327 311 S CA 0.000 58.221 58.200 0.035 0.000 1.107 311 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 311 S HN 0.000 nan 8.310 nan 0.000 0.517