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 1i2r_1_A DATA FIRST_RESID 2 DATA SEQUENCE TDKLTSLRQY TTVVADTGDI AAMKLYQPQD ATTNPSLILN AAQIPEYRKL DATA SEQUENCE IDDAVAWAKQ QSNDRAQQIV DATDKLAVNI GLEILKLVPG RISTEVDARL DATA SEQUENCE SYDTEASIAK AKRLIKLYND AGISNDRILI KLASTWQGIR AAEQLEKEGI DATA SEQUENCE NCNLTLLFSF AQARACAEAG VFLIAPFVGR ILDWYKANTD KKEYAPAEDP DATA SEQUENCE GVVSVSEIYQ YYKEHGYETV VMGASFRNIG EILELAGCDR LTIAPALLKE DATA SEQUENCE LAESEGAIER KLSYTGEVKA RPARITESEF LWQHNQDPMA VDKLAEGIRK DATA SEQUENCE FAIDQEKLEK MIGDLL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.698 174.700 -0.004 0.000 1.109 2 T CA 0.000 62.097 62.100 -0.006 0.000 1.349 2 T CB 0.000 68.860 68.868 -0.013 0.000 0.612 3 D N 0.278 120.676 120.400 -0.003 0.000 2.348 3 D HA 0.377 5.019 4.640 0.005 0.000 0.249 3 D C 0.777 177.073 176.300 -0.007 0.000 1.110 3 D CA -0.647 53.352 54.000 -0.001 0.000 0.967 3 D CB 1.719 42.523 40.800 0.007 0.000 1.139 3 D HN 0.492 nan 8.370 nan 0.000 0.466 4 K N 0.098 120.493 120.400 -0.009 0.000 2.063 4 K HA -0.054 4.269 4.320 0.005 0.000 0.208 4 K C 1.913 178.498 176.600 -0.025 0.000 1.048 4 K CA 0.705 56.983 56.287 -0.015 0.000 0.928 4 K CB -0.450 32.036 32.500 -0.023 0.000 0.713 4 K HN 0.421 nan 8.250 nan 0.000 0.442 5 L N 0.425 121.631 121.223 -0.027 0.000 1.989 5 L HA -0.274 4.069 4.340 0.005 0.000 0.211 5 L C 1.840 178.693 176.870 -0.028 0.000 1.071 5 L CA 1.851 56.672 54.840 -0.033 0.000 0.749 5 L CB -0.541 41.510 42.059 -0.013 0.000 0.890 5 L HN 0.320 nan 8.230 nan 0.000 0.431 6 T N -1.414 113.128 114.554 -0.020 0.000 2.746 6 T HA -0.204 4.149 4.350 0.005 0.000 0.267 6 T C 2.056 176.715 174.700 -0.069 0.000 1.039 6 T CA 1.653 63.734 62.100 -0.033 0.000 1.142 6 T CB -0.143 68.710 68.868 -0.024 0.000 0.866 6 T HN 0.345 nan 8.240 nan 0.000 0.444 7 S N 0.702 116.363 115.700 -0.064 0.000 2.368 7 S HA -0.061 4.412 4.470 0.005 0.000 0.225 7 S C 1.988 176.499 174.600 -0.149 0.000 1.030 7 S CA 0.820 58.961 58.200 -0.098 0.000 0.999 7 S CB -0.466 62.719 63.200 -0.026 0.000 0.844 7 S HN 0.331 nan 8.310 nan 0.000 0.459 8 L N 2.223 123.413 121.223 -0.054 0.000 2.079 8 L HA 0.018 4.361 4.340 0.005 0.000 0.210 8 L C 2.290 179.123 176.870 -0.061 0.000 1.081 8 L CA 1.735 56.573 54.840 -0.003 0.000 0.752 8 L CB -0.597 41.454 42.059 -0.013 0.000 0.896 8 L HN 0.236 nan 8.230 nan 0.000 0.433 9 R N -0.817 119.629 120.500 -0.090 0.000 2.249 9 R HA -0.169 4.174 4.340 0.005 0.000 0.230 9 R C 2.035 178.253 176.300 -0.137 0.000 1.121 9 R CA 1.329 57.381 56.100 -0.081 0.000 0.997 9 R CB -0.293 29.973 30.300 -0.058 0.000 0.867 9 R HN 0.637 nan 8.270 nan 0.000 0.465 10 Q N -0.983 118.632 119.800 -0.308 0.000 2.187 10 Q HA -0.119 4.223 4.340 0.005 0.000 0.199 10 Q C 0.770 176.579 176.000 -0.318 0.000 0.957 10 Q CA 1.207 56.764 55.803 -0.409 0.000 0.857 10 Q CB 0.182 28.483 28.738 -0.728 0.000 0.929 10 Q HN 0.474 nan 8.270 nan 0.000 0.453 11 Y N -0.743 119.555 120.300 -0.003 0.000 2.535 11 Y HA 0.273 4.826 4.550 0.005 0.000 0.266 11 Y C 0.600 176.503 175.900 0.004 0.000 1.088 11 Y CA 0.039 58.139 58.100 -0.000 0.000 1.285 11 Y CB 0.751 39.202 38.460 -0.015 0.000 1.166 11 Y HN -0.215 nan 8.280 nan 0.000 0.525 12 T N 0.152 114.786 114.554 0.134 0.000 2.886 12 T HA 0.327 4.680 4.350 0.005 0.000 0.292 12 T C -0.379 174.348 174.700 0.045 0.000 1.012 12 T CA -0.750 61.400 62.100 0.084 0.000 0.982 12 T CB 1.888 70.795 68.868 0.064 0.000 1.018 12 T HN -0.202 nan 8.240 nan 0.000 0.451 13 T N 2.719 117.304 114.554 0.051 0.000 2.779 13 T HA 0.307 4.660 4.350 0.005 0.000 0.296 13 T C 0.374 175.094 174.700 0.033 0.000 0.938 13 T CA -0.290 61.835 62.100 0.042 0.000 1.119 13 T CB 0.280 69.181 68.868 0.056 0.000 0.891 13 T HN 0.320 nan 8.240 nan 0.000 0.526 14 V N 5.263 125.190 119.914 0.021 0.000 2.498 14 V HA 0.329 4.452 4.120 0.005 0.000 0.279 14 V C 0.231 176.341 176.094 0.026 0.000 1.048 14 V CA -0.404 61.903 62.300 0.011 0.000 0.967 14 V CB 1.298 33.119 31.823 -0.002 0.000 0.988 14 V HN 0.641 nan 8.190 nan 0.000 0.473 15 V N 3.899 123.829 119.914 0.027 0.000 2.680 15 V HA 0.763 4.886 4.120 0.005 0.000 0.309 15 V C 0.240 176.353 176.094 0.031 0.000 1.052 15 V CA -0.733 61.590 62.300 0.038 0.000 0.908 15 V CB 1.988 33.840 31.823 0.048 0.000 1.001 15 V HN 0.958 nan 8.190 nan 0.000 0.431 16 A N 2.058 124.903 122.820 0.042 0.000 2.274 16 A HA 0.609 4.932 4.320 0.005 0.000 0.309 16 A C -0.396 177.213 177.584 0.043 0.000 1.226 16 A CA -0.294 51.769 52.037 0.043 0.000 0.853 16 A CB 0.491 19.539 19.000 0.080 0.000 1.146 16 A HN 0.800 nan 8.150 nan 0.000 0.518 17 D N 1.754 122.175 120.400 0.035 0.000 2.499 17 D HA 0.499 5.142 4.640 0.005 0.000 0.225 17 D C -0.187 176.137 176.300 0.040 0.000 1.124 17 D CA 0.708 54.728 54.000 0.032 0.000 0.938 17 D CB 0.256 41.068 40.800 0.020 0.000 1.014 17 D HN 0.569 nan 8.370 nan 0.000 0.517 18 T N 0.004 114.588 114.554 0.050 0.000 2.774 18 T HA 0.482 4.835 4.350 0.005 0.000 0.325 18 T C 0.402 175.146 174.700 0.073 0.000 1.753 18 T CA -0.294 61.842 62.100 0.059 0.000 1.024 18 T CB 0.612 69.518 68.868 0.064 0.000 1.628 18 T HN 0.058 nan 8.240 nan 0.000 0.497 19 G N 0.907 109.760 108.800 0.088 0.000 3.277 19 G HA2 0.256 4.219 3.960 0.005 0.000 0.243 19 G HA3 0.256 4.219 3.960 0.005 0.000 0.243 19 G C -0.101 174.924 174.900 0.209 0.000 1.107 19 G CA -0.053 45.130 45.100 0.139 0.000 0.771 19 G HN 0.661 nan 8.290 nan 0.000 0.544 20 D N 1.233 121.703 120.400 0.116 0.000 2.347 20 D HA 0.147 4.790 4.640 0.005 0.000 0.235 20 D C 2.044 178.408 176.300 0.106 0.000 1.149 20 D CA -0.798 53.240 54.000 0.063 0.000 0.850 20 D CB 0.645 41.432 40.800 -0.023 0.000 1.061 20 D HN 0.216 nan 8.370 nan 0.000 0.487 21 I N 1.597 122.271 120.570 0.174 0.000 2.530 21 I HA -0.143 4.030 4.170 0.005 0.000 0.257 21 I C 1.748 177.904 176.117 0.064 0.000 1.179 21 I CA 0.869 62.246 61.300 0.129 0.000 1.440 21 I CB -0.266 37.829 38.000 0.157 0.000 1.087 21 I HN 0.285 nan 8.210 nan 0.000 0.440 22 A N 1.746 124.587 122.820 0.035 0.000 1.940 22 A HA -0.056 4.267 4.320 0.005 0.000 0.219 22 A C 2.579 180.156 177.584 -0.013 0.000 1.176 22 A CA 1.981 54.017 52.037 -0.001 0.000 0.631 22 A CB -0.873 18.116 19.000 -0.018 0.000 0.814 22 A HN 0.612 nan 8.150 nan 0.000 0.446 23 A N -1.068 121.777 122.820 0.043 0.000 1.968 23 A HA -0.021 4.302 4.320 0.005 0.000 0.217 23 A C 2.084 179.724 177.584 0.093 0.000 1.169 23 A CA 1.682 53.784 52.037 0.109 0.000 0.638 23 A CB -0.419 18.714 19.000 0.221 0.000 0.812 23 A HN 0.427 nan 8.150 nan 0.000 0.446 24 M N 0.168 119.810 119.600 0.070 0.000 2.117 24 M HA -0.113 4.369 4.480 0.005 0.000 0.262 24 M C 1.787 178.092 176.300 0.007 0.000 1.065 24 M CA 1.554 56.889 55.300 0.059 0.000 1.114 24 M CB -1.282 31.349 32.600 0.052 0.000 1.361 24 M HN 0.398 nan 8.290 nan 0.000 0.408 25 K N 0.140 120.523 120.400 -0.030 0.000 2.103 25 K HA -0.007 4.316 4.320 0.005 0.000 0.204 25 K C 2.145 178.663 176.600 -0.136 0.000 1.052 25 K CA 0.885 57.135 56.287 -0.061 0.000 0.945 25 K CB -0.183 32.285 32.500 -0.053 0.000 0.722 25 K HN 0.264 nan 8.250 nan 0.000 0.443 26 L N -0.475 120.589 121.223 -0.265 0.000 2.044 26 L HA -0.151 4.192 4.340 0.005 0.000 0.205 26 L C 1.631 178.143 176.870 -0.597 0.000 1.075 26 L CA 1.317 55.832 54.840 -0.541 0.000 0.747 26 L CB -0.174 41.315 42.059 -0.950 0.000 0.903 26 L HN 0.192 nan 8.230 nan 0.000 0.435 27 Y N -1.356 118.945 120.300 0.001 0.000 2.467 27 Y HA 0.179 4.732 4.550 0.005 0.000 0.250 27 Y C 0.569 176.468 175.900 -0.002 0.000 1.155 27 Y CA -0.933 57.166 58.100 -0.002 0.000 1.249 27 Y CB -0.268 38.191 38.460 -0.002 0.000 1.146 27 Y HN 0.100 nan 8.280 nan 0.000 0.524 28 Q N 1.343 121.191 119.800 0.080 0.000 2.437 28 Q HA -0.184 4.159 4.340 0.005 0.000 0.354 28 Q C -2.406 173.636 176.000 0.070 0.000 1.402 28 Q CA -0.140 55.696 55.803 0.055 0.000 1.020 28 Q CB -1.134 27.620 28.738 0.028 0.000 1.220 28 Q HN 0.328 nan 8.270 nan 0.000 0.368 29 P HA -0.074 nan 4.420 nan 0.000 0.276 29 P C 0.125 177.452 177.300 0.045 0.000 1.252 29 P CA -0.107 63.033 63.100 0.066 0.000 0.802 29 P CB 0.901 32.645 31.700 0.074 0.000 1.035 30 Q N -0.014 119.809 119.800 0.038 0.000 2.096 30 Q HA -0.036 4.307 4.340 0.005 0.000 0.197 30 Q C -0.079 175.938 176.000 0.029 0.000 0.964 30 Q CA 1.172 56.995 55.803 0.032 0.000 0.838 30 Q CB 0.255 29.014 28.738 0.036 0.000 0.906 30 Q HN 0.471 nan 8.270 nan 0.000 0.444 31 D N -1.354 119.066 120.400 0.033 0.000 2.533 31 D HA 0.620 5.263 4.640 0.005 0.000 0.247 31 D C -1.405 174.913 176.300 0.030 0.000 1.056 31 D CA -0.390 53.625 54.000 0.026 0.000 1.054 31 D CB 1.831 42.650 40.800 0.032 0.000 1.400 31 D HN 0.223 nan 8.370 nan 0.000 0.533 32 A N 0.000 122.834 122.820 0.022 0.000 2.475 32 A HA 0.719 5.041 4.320 0.005 0.000 0.301 32 A C -0.582 177.015 177.584 0.022 0.000 1.059 32 A CA -0.625 51.430 52.037 0.030 0.000 0.710 32 A CB 1.628 20.650 19.000 0.036 0.000 1.288 32 A HN 0.496 nan 8.150 nan 0.000 0.408 33 T N -0.824 113.746 114.554 0.027 0.000 2.893 33 T HA 0.847 5.200 4.350 0.005 0.000 0.291 33 T C -0.092 174.619 174.700 0.020 0.000 1.028 33 T CA -0.017 62.094 62.100 0.020 0.000 0.995 33 T CB 1.539 70.421 68.868 0.023 0.000 1.051 33 T HN 1.566 nan 8.240 nan 0.000 0.470 34 T N -0.361 114.197 114.554 0.007 0.000 2.864 34 T HA 0.844 5.197 4.350 0.005 0.000 0.289 34 T C -0.946 173.723 174.700 -0.052 0.000 1.082 34 T CA -0.908 61.190 62.100 -0.004 0.000 1.009 34 T CB 1.756 70.627 68.868 0.005 0.000 1.234 34 T HN 1.064 nan 8.240 nan 0.000 0.526 35 N N -1.406 117.232 118.700 -0.102 0.000 2.934 35 N HA 0.511 5.254 4.740 0.005 0.000 0.253 35 N C -2.822 172.513 175.510 -0.292 0.000 1.466 35 N CA -1.830 51.045 53.050 -0.293 0.000 0.858 35 N CB 0.594 38.849 38.487 -0.387 0.000 1.459 35 N HN 0.253 nan 8.380 nan 0.000 0.532 36 P HA -0.111 nan 4.420 nan 0.000 0.216 36 P C 0.750 178.019 177.300 -0.052 0.000 1.153 36 P CA 1.797 64.762 63.100 -0.225 0.000 0.858 36 P CB 0.116 31.675 31.700 -0.234 0.000 0.789 37 S N -0.739 114.975 115.700 0.023 0.000 2.368 37 S HA -0.078 4.394 4.470 0.005 0.000 0.224 37 S C 1.837 176.484 174.600 0.079 0.000 1.029 37 S CA 1.068 59.346 58.200 0.130 0.000 0.988 37 S CB -1.076 62.279 63.200 0.258 0.000 0.838 37 S HN 0.129 nan 8.310 nan 0.000 0.462 38 L N 0.959 122.213 121.223 0.052 0.000 2.156 38 L HA -0.026 4.317 4.340 0.005 0.000 0.208 38 L C 2.062 178.961 176.870 0.049 0.000 1.095 38 L CA 0.591 55.462 54.840 0.050 0.000 0.770 38 L CB -0.484 41.601 42.059 0.043 0.000 0.914 38 L HN 0.286 nan 8.230 nan 0.000 0.439 39 I N -0.319 120.267 120.570 0.027 0.000 2.315 39 I HA -0.237 3.935 4.170 0.005 0.000 0.248 39 I C 2.464 178.614 176.117 0.054 0.000 1.117 39 I CA 1.263 62.586 61.300 0.039 0.000 1.404 39 I CB -0.752 37.249 38.000 0.001 0.000 1.071 39 I HN 0.259 nan 8.210 nan 0.000 0.419 40 L N 1.590 122.840 121.223 0.045 0.000 2.056 40 L HA -0.155 4.188 4.340 0.005 0.000 0.207 40 L C 2.144 179.046 176.870 0.054 0.000 1.078 40 L CA 1.857 56.728 54.840 0.051 0.000 0.749 40 L CB -0.859 41.233 42.059 0.055 0.000 0.901 40 L HN 0.197 nan 8.230 nan 0.000 0.433 41 N N 0.321 119.052 118.700 0.052 0.000 2.142 41 N HA -0.123 4.620 4.740 0.005 0.000 0.186 41 N C 1.850 177.377 175.510 0.029 0.000 1.023 41 N CA 1.554 54.627 53.050 0.039 0.000 0.852 41 N CB -0.564 37.945 38.487 0.037 0.000 0.998 41 N HN 0.505 nan 8.380 nan 0.000 0.424 42 A N 1.071 123.925 122.820 0.057 0.000 1.978 42 A HA 0.028 4.351 4.320 0.005 0.000 0.220 42 A C 2.245 179.917 177.584 0.147 0.000 1.170 42 A CA 1.705 53.789 52.037 0.079 0.000 0.636 42 A CB -0.640 18.501 19.000 0.235 0.000 0.810 42 A HN 0.321 nan 8.150 nan 0.000 0.448 43 A N -1.095 121.807 122.820 0.136 0.000 2.172 43 A HA -0.068 4.254 4.320 0.005 0.000 0.216 43 A C 1.925 179.559 177.584 0.082 0.000 1.154 43 A CA 1.223 53.339 52.037 0.132 0.000 0.701 43 A CB -0.241 18.810 19.000 0.085 0.000 0.789 43 A HN 0.541 nan 8.150 nan 0.000 0.465 44 Q N -0.369 119.455 119.800 0.039 0.000 2.354 44 Q HA 0.178 4.521 4.340 0.005 0.000 0.203 44 Q C 0.357 176.346 176.000 -0.018 0.000 0.933 44 Q CA 0.206 56.016 55.803 0.013 0.000 0.901 44 Q CB -0.126 28.615 28.738 0.005 0.000 1.007 44 Q HN 0.683 nan 8.270 nan 0.000 0.495 45 I N 5.138 125.662 120.570 -0.077 0.000 2.662 45 I HA -0.082 4.091 4.170 0.005 0.000 0.285 45 I C -0.988 175.089 176.117 -0.068 0.000 1.161 45 I CA -0.924 60.277 61.300 -0.165 0.000 1.415 45 I CB 0.411 38.118 38.000 -0.487 0.000 1.385 45 I HN -0.025 nan 8.210 nan 0.000 0.552 46 P HA -0.266 nan 4.420 nan 0.000 0.216 46 P C 1.100 178.426 177.300 0.043 0.000 1.157 46 P CA 1.725 64.829 63.100 0.007 0.000 0.880 46 P CB -0.010 31.687 31.700 -0.004 0.000 0.791 47 E N -1.568 118.653 120.200 0.036 0.000 2.338 47 E HA -0.187 4.166 4.350 0.005 0.000 0.197 47 E C 1.303 178.064 176.600 0.269 0.000 1.007 47 E CA 0.708 57.174 56.400 0.111 0.000 0.849 47 E CB -0.794 28.962 29.700 0.094 0.000 0.774 47 E HN 0.210 nan 8.360 nan 0.000 0.506 48 Y N 0.779 121.080 120.300 0.002 0.000 2.529 48 Y HA 0.172 4.724 4.550 0.005 0.000 0.290 48 Y C 2.108 178.008 175.900 -0.001 0.000 1.177 48 Y CA -0.185 57.914 58.100 -0.001 0.000 1.305 48 Y CB -0.213 38.247 38.460 -0.000 0.000 1.047 48 Y HN 0.042 nan 8.280 nan 0.000 0.522 49 R N 1.358 121.949 120.500 0.152 0.000 2.103 49 R HA -0.189 4.154 4.340 0.005 0.000 0.242 49 R C 1.890 178.221 176.300 0.051 0.000 1.142 49 R CA 1.813 57.962 56.100 0.083 0.000 0.960 49 R CB -0.236 30.100 30.300 0.060 0.000 0.858 49 R HN 0.208 nan 8.270 nan 0.000 0.439 50 K N -0.037 120.390 120.400 0.044 0.000 2.063 50 K HA -0.138 4.184 4.320 0.005 0.000 0.208 50 K C 2.068 178.660 176.600 -0.014 0.000 1.048 50 K CA 1.792 58.087 56.287 0.015 0.000 0.928 50 K CB -0.295 32.212 32.500 0.010 0.000 0.713 50 K HN 0.230 nan 8.250 nan 0.000 0.442 51 L N 0.726 121.922 121.223 -0.045 0.000 2.083 51 L HA -0.180 4.163 4.340 0.005 0.000 0.209 51 L C 2.384 179.220 176.870 -0.058 0.000 1.083 51 L CA 1.150 55.930 54.840 -0.101 0.000 0.752 51 L CB -0.545 41.381 42.059 -0.221 0.000 0.899 51 L HN 0.183 nan 8.230 nan 0.000 0.433 52 I N -0.183 120.378 120.570 -0.015 0.000 2.202 52 I HA -0.264 3.909 4.170 0.005 0.000 0.242 52 I C 2.186 178.312 176.117 0.015 0.000 1.091 52 I CA 1.179 62.483 61.300 0.006 0.000 1.368 52 I CB -0.444 37.574 38.000 0.029 0.000 1.058 52 I HN 0.265 nan 8.210 nan 0.000 0.410 53 D N 1.001 121.412 120.400 0.018 0.000 2.117 53 D HA -0.189 4.454 4.640 0.005 0.000 0.197 53 D C 1.747 178.067 176.300 0.033 0.000 0.987 53 D CA 1.316 55.331 54.000 0.025 0.000 0.829 53 D CB -0.397 40.417 40.800 0.023 0.000 0.961 53 D HN 0.355 nan 8.370 nan 0.000 0.460 54 D N 0.734 121.146 120.400 0.019 0.000 2.117 54 D HA -0.114 4.529 4.640 0.005 0.000 0.197 54 D C 2.044 178.385 176.300 0.069 0.000 0.987 54 D CA 1.102 55.121 54.000 0.031 0.000 0.829 54 D CB -0.023 40.769 40.800 -0.014 0.000 0.961 54 D HN 0.115 nan 8.370 nan 0.000 0.460 55 A N 0.915 123.754 122.820 0.031 0.000 1.858 55 A HA -0.144 4.179 4.320 0.005 0.000 0.216 55 A C 2.608 180.288 177.584 0.159 0.000 1.190 55 A CA 1.324 53.398 52.037 0.063 0.000 0.617 55 A CB -0.858 18.140 19.000 -0.003 0.000 0.827 55 A HN 0.128 nan 8.150 nan 0.000 0.443 56 V N -0.030 119.942 119.914 0.097 0.000 2.287 56 V HA -0.275 3.848 4.120 0.005 0.000 0.248 56 V C 3.076 179.224 176.094 0.090 0.000 1.053 56 V CA 2.081 64.433 62.300 0.086 0.000 1.027 56 V CB -1.362 30.492 31.823 0.051 0.000 0.646 56 V HN 0.633 nan 8.190 nan 0.000 0.447 57 A N -0.930 121.945 122.820 0.091 0.000 1.883 57 A HA -0.301 4.022 4.320 0.005 0.000 0.217 57 A C 1.977 179.619 177.584 0.097 0.000 1.186 57 A CA 2.123 54.204 52.037 0.074 0.000 0.624 57 A CB -1.004 18.037 19.000 0.070 0.000 0.822 57 A HN 0.746 nan 8.150 nan 0.000 0.444 58 W N 0.643 121.927 121.300 -0.027 0.000 2.358 58 W HA -0.130 4.528 4.660 -0.002 0.000 0.303 58 W C 2.431 178.933 176.519 -0.028 0.000 1.208 58 W CA 2.290 59.617 57.345 -0.030 0.000 1.274 58 W CB -0.206 29.230 29.460 -0.041 0.000 1.138 58 W HN 0.366 nan 8.180 nan 0.000 0.515 59 A N 0.614 123.521 122.820 0.146 0.000 1.883 59 A HA -0.239 4.084 4.320 0.005 0.000 0.217 59 A C 1.943 179.418 177.584 -0.181 0.000 1.186 59 A CA 2.085 54.093 52.037 -0.048 0.000 0.624 59 A CB -0.802 18.269 19.000 0.118 0.000 0.822 59 A HN 0.388 nan 8.150 nan 0.000 0.444 60 K N -0.689 119.652 120.400 -0.098 0.000 2.283 60 K HA -0.083 4.240 4.320 0.005 0.000 0.202 60 K C 1.826 178.336 176.600 -0.151 0.000 1.048 60 K CA 1.009 57.237 56.287 -0.098 0.000 0.948 60 K CB -0.016 32.455 32.500 -0.048 0.000 0.742 60 K HN 0.419 nan 8.250 nan 0.000 0.458 61 Q N -0.004 119.660 119.800 -0.226 0.000 2.424 61 Q HA -0.009 4.334 4.340 0.005 0.000 0.204 61 Q C 1.555 177.351 176.000 -0.339 0.000 0.933 61 Q CA 0.743 56.398 55.803 -0.247 0.000 0.929 61 Q CB 0.612 29.209 28.738 -0.235 0.000 1.037 61 Q HN 0.304 nan 8.270 nan 0.000 0.511 62 Q N -0.195 119.322 119.800 -0.472 0.000 2.339 62 Q HA 0.084 4.427 4.340 0.005 0.000 0.205 62 Q C 0.959 176.802 176.000 -0.262 0.000 0.925 62 Q CA 0.406 55.927 55.803 -0.469 0.000 0.898 62 Q CB 0.765 29.052 28.738 -0.750 0.000 1.013 62 Q HN 0.262 nan 8.270 nan 0.000 0.504 63 S N -0.906 114.672 115.700 -0.204 0.000 2.611 63 S HA 0.397 4.870 4.470 0.005 0.000 0.268 63 S C -0.640 173.904 174.600 -0.094 0.000 1.156 63 S CA -0.854 57.271 58.200 -0.125 0.000 0.817 63 S CB 0.674 63.813 63.200 -0.101 0.000 1.122 63 S HN 0.015 nan 8.310 nan 0.000 0.466 64 N N 1.166 119.826 118.700 -0.066 0.000 2.275 64 N HA 0.214 4.956 4.740 0.005 0.000 0.236 64 N C -1.296 174.192 175.510 -0.036 0.000 1.154 64 N CA -0.063 52.957 53.050 -0.049 0.000 0.866 64 N CB 0.443 38.905 38.487 -0.042 0.000 1.093 64 N HN 0.684 nan 8.380 nan 0.000 0.515 65 D N 0.914 121.292 120.400 -0.036 0.000 2.392 65 D HA 0.136 4.779 4.640 0.005 0.000 0.228 65 D C 1.132 177.421 176.300 -0.018 0.000 1.074 65 D CA -0.380 53.606 54.000 -0.023 0.000 0.838 65 D CB 1.648 42.435 40.800 -0.021 0.000 1.067 65 D HN -0.013 nan 8.370 nan 0.000 0.511 66 R N 3.152 123.645 120.500 -0.011 0.000 2.117 66 R HA -0.216 4.127 4.340 0.005 0.000 0.243 66 R C 1.807 178.108 176.300 0.001 0.000 1.143 66 R CA 2.010 58.107 56.100 -0.005 0.000 0.968 66 R CB 0.025 30.324 30.300 -0.002 0.000 0.863 66 R HN 0.508 nan 8.270 nan 0.000 0.444 67 A N 0.489 123.310 122.820 0.001 0.000 1.858 67 A HA -0.264 4.058 4.320 0.005 0.000 0.216 67 A C 2.086 179.675 177.584 0.009 0.000 1.190 67 A CA 1.679 53.720 52.037 0.007 0.000 0.617 67 A CB -0.720 18.283 19.000 0.006 0.000 0.827 67 A HN 0.588 nan 8.150 nan 0.000 0.443 68 Q N -0.706 119.095 119.800 0.002 0.000 2.224 68 Q HA -0.211 4.132 4.340 0.005 0.000 0.203 68 Q C 2.122 178.127 176.000 0.009 0.000 0.970 68 Q CA 1.492 57.297 55.803 0.004 0.000 0.865 68 Q CB -0.145 28.586 28.738 -0.011 0.000 0.922 68 Q HN 0.804 nan 8.270 nan 0.000 0.445 69 Q N 0.054 119.854 119.800 0.000 0.000 2.119 69 Q HA -0.131 4.212 4.340 0.005 0.000 0.201 69 Q C 2.097 178.118 176.000 0.035 0.000 0.972 69 Q CA 1.332 57.140 55.803 0.007 0.000 0.847 69 Q CB -0.015 28.719 28.738 -0.006 0.000 0.903 69 Q HN 0.481 nan 8.270 nan 0.000 0.433 70 I N 0.068 120.655 120.570 0.028 0.000 2.252 70 I HA -0.236 3.937 4.170 0.005 0.000 0.245 70 I C 2.160 178.302 176.117 0.041 0.000 1.102 70 I CA 0.829 62.149 61.300 0.033 0.000 1.385 70 I CB -0.193 37.823 38.000 0.025 0.000 1.064 70 I HN 0.038 nan 8.210 nan 0.000 0.414 71 V N 0.528 120.467 119.914 0.041 0.000 2.379 71 V HA -0.246 3.877 4.120 0.005 0.000 0.245 71 V C 2.033 178.169 176.094 0.071 0.000 1.044 71 V CA 1.805 64.131 62.300 0.045 0.000 1.036 71 V CB -0.598 31.248 31.823 0.038 0.000 0.664 71 V HN 0.360 nan 8.190 nan 0.000 0.453 72 D N 0.497 120.960 120.400 0.104 0.000 2.117 72 D HA -0.094 4.549 4.640 0.005 0.000 0.198 72 D C 2.227 178.666 176.300 0.231 0.000 0.982 72 D CA 1.613 55.743 54.000 0.217 0.000 0.828 72 D CB -0.261 40.674 40.800 0.225 0.000 0.967 72 D HN 0.418 nan 8.370 nan 0.000 0.464 73 A N 0.132 123.045 122.820 0.156 0.000 1.898 73 A HA -0.142 4.181 4.320 0.005 0.000 0.216 73 A C 2.363 179.977 177.584 0.050 0.000 1.181 73 A CA 1.948 54.057 52.037 0.120 0.000 0.620 73 A CB -0.828 18.222 19.000 0.084 0.000 0.819 73 A HN 0.195 nan 8.150 nan 0.000 0.442 74 T N 0.162 114.738 114.554 0.037 0.000 2.777 74 T HA -0.104 4.249 4.350 0.005 0.000 0.266 74 T C 1.465 176.151 174.700 -0.023 0.000 1.040 74 T CA 1.517 63.622 62.100 0.008 0.000 1.141 74 T CB -0.352 68.525 68.868 0.015 0.000 0.868 74 T HN 0.452 nan 8.240 nan 0.000 0.444 75 D N 0.740 121.128 120.400 -0.021 0.000 2.149 75 D HA -0.023 4.620 4.640 0.005 0.000 0.201 75 D C 2.174 178.376 176.300 -0.164 0.000 0.972 75 D CA 0.936 54.893 54.000 -0.071 0.000 0.835 75 D CB -0.183 40.590 40.800 -0.044 0.000 0.966 75 D HN 0.188 nan 8.370 nan 0.000 0.476 76 K N 0.716 121.010 120.400 -0.176 0.000 2.097 76 K HA -0.082 4.241 4.320 0.005 0.000 0.205 76 K C 1.922 178.362 176.600 -0.266 0.000 1.050 76 K CA 0.407 56.489 56.287 -0.341 0.000 0.938 76 K CB -0.457 31.823 32.500 -0.368 0.000 0.718 76 K HN 0.039 nan 8.250 nan 0.000 0.442 77 L N 0.251 121.383 121.223 -0.152 0.000 2.017 77 L HA 0.004 4.347 4.340 0.005 0.000 0.208 77 L C 2.043 178.827 176.870 -0.143 0.000 1.073 77 L CA 2.165 56.929 54.840 -0.126 0.000 0.745 77 L CB -1.022 41.001 42.059 -0.060 0.000 0.894 77 L HN 0.188 nan 8.230 nan 0.000 0.432 78 A N -1.080 121.663 122.820 -0.128 0.000 1.902 78 A HA -0.150 4.173 4.320 0.005 0.000 0.217 78 A C 2.251 179.738 177.584 -0.161 0.000 1.181 78 A CA 2.078 54.050 52.037 -0.109 0.000 0.623 78 A CB -1.101 17.849 19.000 -0.083 0.000 0.818 78 A HN 0.327 nan 8.150 nan 0.000 0.443 79 V N 0.754 120.485 119.914 -0.305 0.000 2.453 79 V HA -0.211 3.912 4.120 0.005 0.000 0.247 79 V C 2.246 178.114 176.094 -0.377 0.000 1.048 79 V CA 1.978 63.946 62.300 -0.552 0.000 1.049 79 V CB -0.958 30.366 31.823 -0.831 0.000 0.672 79 V HN 0.530 nan 8.190 nan 0.000 0.457 80 N N 0.336 118.849 118.700 -0.311 0.000 2.120 80 N HA -0.084 4.659 4.740 0.005 0.000 0.188 80 N C 1.742 177.122 175.510 -0.217 0.000 1.024 80 N CA 1.493 54.392 53.050 -0.252 0.000 0.852 80 N CB -0.317 38.027 38.487 -0.238 0.000 1.003 80 N HN 0.428 nan 8.380 nan 0.000 0.424 81 I N 0.294 120.738 120.570 -0.210 0.000 2.252 81 I HA -0.150 4.023 4.170 0.005 0.000 0.245 81 I C 2.314 178.379 176.117 -0.086 0.000 1.102 81 I CA 1.140 62.314 61.300 -0.210 0.000 1.385 81 I CB -0.528 37.390 38.000 -0.136 0.000 1.064 81 I HN 0.149 nan 8.210 nan 0.000 0.414 82 G N 0.852 109.645 108.800 -0.012 0.000 2.422 82 G HA2 -0.200 3.763 3.960 0.005 0.000 0.218 82 G HA3 -0.200 3.763 3.960 0.005 0.000 0.218 82 G C 1.547 176.506 174.900 0.099 0.000 1.146 82 G CA 0.323 45.487 45.100 0.107 0.000 0.769 82 G HN 0.132 nan 8.290 nan 0.000 0.547 83 L N 0.790 122.045 121.223 0.054 0.000 2.046 83 L HA -0.004 4.339 4.340 0.005 0.000 0.208 83 L C 2.750 179.610 176.870 -0.017 0.000 1.077 83 L CA 1.312 56.166 54.840 0.024 0.000 0.747 83 L CB -0.668 41.361 42.059 -0.050 0.000 0.896 83 L HN 0.162 nan 8.230 nan 0.000 0.432 84 E N -0.513 119.652 120.200 -0.058 0.000 2.110 84 E HA -0.155 4.198 4.350 0.005 0.000 0.193 84 E C 2.389 178.984 176.600 -0.009 0.000 0.988 84 E CA 1.105 57.473 56.400 -0.053 0.000 0.804 84 E CB -0.173 29.458 29.700 -0.115 0.000 0.745 84 E HN 0.480 nan 8.360 nan 0.000 0.458 85 I N 0.791 121.364 120.570 0.005 0.000 2.252 85 I HA -0.233 3.940 4.170 0.005 0.000 0.245 85 I C 2.349 178.475 176.117 0.015 0.000 1.102 85 I CA 0.682 61.998 61.300 0.026 0.000 1.385 85 I CB -0.224 37.798 38.000 0.037 0.000 1.064 85 I HN 0.031 nan 8.210 nan 0.000 0.414 86 L N 0.559 121.787 121.223 0.009 0.000 2.265 86 L HA -0.198 4.145 4.340 0.005 0.000 0.215 86 L C 2.239 179.107 176.870 -0.003 0.000 1.117 86 L CA 1.254 56.092 54.840 -0.004 0.000 0.782 86 L CB -0.486 41.568 42.059 -0.007 0.000 0.914 86 L HN 0.232 nan 8.230 nan 0.000 0.441 87 K N -0.128 120.272 120.400 0.000 0.000 2.366 87 K HA -0.003 4.319 4.320 0.005 0.000 0.198 87 K C 1.573 178.175 176.600 0.003 0.000 1.044 87 K CA 0.729 57.016 56.287 -0.001 0.000 0.973 87 K CB 0.197 32.696 32.500 -0.002 0.000 0.767 87 K HN 0.335 nan 8.250 nan 0.000 0.475 88 L N 0.322 121.550 121.223 0.008 0.000 2.731 88 L HA 0.156 4.499 4.340 0.005 0.000 0.240 88 L C 0.123 177.001 176.870 0.013 0.000 1.120 88 L CA -0.390 54.457 54.840 0.011 0.000 0.913 88 L CB 0.919 42.989 42.059 0.019 0.000 1.213 88 L HN -0.112 nan 8.230 nan 0.000 0.515 89 V N -3.876 116.044 119.914 0.010 0.000 2.735 89 V HA 0.491 4.614 4.120 0.005 0.000 0.310 89 V C -2.062 174.033 176.094 0.001 0.000 1.061 89 V CA -1.369 60.937 62.300 0.010 0.000 0.913 89 V CB 1.860 33.691 31.823 0.015 0.000 1.005 89 V HN -0.148 nan 8.190 nan 0.000 0.428 90 P HA 0.174 nan 4.420 nan 0.000 0.227 90 P C 0.851 178.147 177.300 -0.006 0.000 1.161 90 P CA 1.135 64.235 63.100 -0.001 0.000 0.788 90 P CB 0.477 32.180 31.700 0.005 0.000 0.822 91 G N 0.486 109.284 108.800 -0.003 0.000 3.137 91 G HA2 0.293 4.256 3.960 0.005 0.000 0.163 91 G HA3 0.293 4.256 3.960 0.005 0.000 0.163 91 G C 0.074 174.951 174.900 -0.038 0.000 1.602 91 G CA -0.448 44.647 45.100 -0.008 0.000 1.067 91 G HN 0.039 nan 8.290 nan 0.000 0.568 92 R N -1.227 119.248 120.500 -0.042 0.000 2.828 92 R HA 0.601 4.944 4.340 0.005 0.000 0.264 92 R C -1.376 174.879 176.300 -0.076 0.000 1.022 92 R CA -0.718 55.329 56.100 -0.089 0.000 1.021 92 R CB 2.041 32.268 30.300 -0.121 0.000 1.163 92 R HN 0.354 nan 8.270 nan 0.000 0.494 93 I N -0.191 120.305 120.570 -0.122 0.000 2.474 93 I HA 0.269 4.441 4.170 0.005 0.000 0.294 93 I C -0.910 175.143 176.117 -0.107 0.000 1.005 93 I CA -0.090 61.156 61.300 -0.090 0.000 1.113 93 I CB 2.210 40.156 38.000 -0.089 0.000 1.289 93 I HN 0.413 nan 8.210 nan 0.000 0.436 94 S N 4.654 120.324 115.700 -0.050 0.000 2.433 94 S HA 0.640 5.113 4.470 0.005 0.000 0.310 94 S C -0.519 174.071 174.600 -0.016 0.000 1.097 94 S CA -0.446 57.730 58.200 -0.041 0.000 1.103 94 S CB 0.920 64.112 63.200 -0.012 0.000 0.992 94 S HN 0.697 nan 8.310 nan 0.000 0.469 95 T N 2.826 117.376 114.554 -0.007 0.000 2.812 95 T HA 0.347 4.700 4.350 0.005 0.000 0.282 95 T C -0.443 174.252 174.700 -0.009 0.000 0.990 95 T CA -0.617 61.498 62.100 0.025 0.000 0.960 95 T CB 1.493 70.444 68.868 0.138 0.000 0.948 95 T HN 0.612 nan 8.240 nan 0.000 0.438 96 E N 2.399 122.569 120.200 -0.049 0.000 2.266 96 E HA 0.483 4.836 4.350 0.005 0.000 0.277 96 E C 0.218 176.782 176.600 -0.060 0.000 1.018 96 E CA -0.861 55.495 56.400 -0.074 0.000 0.840 96 E CB 0.935 30.539 29.700 -0.160 0.000 1.082 96 E HN 0.527 nan 8.360 nan 0.000 0.395 97 V N 1.631 121.519 119.914 -0.042 0.000 3.003 97 V HA 0.151 4.274 4.120 0.005 0.000 0.305 97 V C 0.423 176.500 176.094 -0.029 0.000 1.078 97 V CA -0.895 61.388 62.300 -0.029 0.000 1.083 97 V CB 1.296 33.106 31.823 -0.022 0.000 1.039 97 V HN 0.755 nan 8.190 nan 0.000 0.481 98 D N 2.461 122.853 120.400 -0.014 0.000 2.570 98 D HA 0.022 4.665 4.640 0.005 0.000 0.243 98 D C 1.158 177.467 176.300 0.015 0.000 1.171 98 D CA 0.978 54.980 54.000 0.003 0.000 0.879 98 D CB 1.365 42.172 40.800 0.013 0.000 1.143 98 D HN 0.948 nan 8.370 nan 0.000 0.511 99 A N 5.330 128.175 122.820 0.042 0.000 2.125 99 A HA -0.162 4.160 4.320 0.005 0.000 0.219 99 A C 2.059 179.675 177.584 0.053 0.000 1.156 99 A CA 0.857 52.936 52.037 0.070 0.000 0.671 99 A CB -0.098 19.012 19.000 0.183 0.000 0.794 99 A HN 0.674 nan 8.150 nan 0.000 0.459 100 R N -0.568 119.969 120.500 0.061 0.000 2.285 100 R HA 0.073 4.416 4.340 0.005 0.000 0.213 100 R C 0.779 177.119 176.300 0.068 0.000 1.068 100 R CA 0.735 56.879 56.100 0.074 0.000 1.004 100 R CB -0.253 30.088 30.300 0.068 0.000 0.873 100 R HN 0.511 nan 8.270 nan 0.000 0.467 101 L N -0.273 120.969 121.223 0.033 0.000 2.667 101 L HA 0.158 4.501 4.340 0.005 0.000 0.232 101 L C 1.403 178.259 176.870 -0.023 0.000 1.138 101 L CA -0.058 54.796 54.840 0.024 0.000 0.921 101 L CB 0.325 42.392 42.059 0.012 0.000 1.180 101 L HN 0.025 nan 8.230 nan 0.000 0.487 102 S N -0.095 115.544 115.700 -0.101 0.000 2.420 102 S HA -0.173 4.299 4.470 0.005 0.000 0.237 102 S C 1.082 175.439 174.600 -0.406 0.000 1.023 102 S CA 1.556 59.578 58.200 -0.298 0.000 0.991 102 S CB -0.265 62.649 63.200 -0.476 0.000 0.792 102 S HN 0.478 nan 8.310 nan 0.000 0.488 103 Y N 0.475 120.797 120.300 0.036 0.000 2.607 103 Y HA 0.397 4.950 4.550 0.005 0.000 0.266 103 Y C 0.213 176.135 175.900 0.037 0.000 1.178 103 Y CA -0.870 57.256 58.100 0.043 0.000 1.226 103 Y CB 0.405 38.894 38.460 0.047 0.000 1.144 103 Y HN 0.038 nan 8.280 nan 0.000 0.528 104 D N -0.483 119.981 120.400 0.107 0.000 2.440 104 D HA 0.161 4.803 4.640 0.005 0.000 0.252 104 D C 0.723 177.040 176.300 0.028 0.000 1.180 104 D CA 0.051 54.096 54.000 0.075 0.000 0.894 104 D CB 1.451 42.291 40.800 0.067 0.000 1.111 104 D HN 0.053 nan 8.370 nan 0.000 0.544 105 T N 2.252 116.819 114.554 0.022 0.000 2.684 105 T HA -0.147 4.205 4.350 0.005 0.000 0.267 105 T C 1.518 176.210 174.700 -0.013 0.000 1.036 105 T CA 1.034 63.126 62.100 -0.015 0.000 1.148 105 T CB 0.238 69.093 68.868 -0.022 0.000 0.863 105 T HN 0.391 nan 8.240 nan 0.000 0.436 106 E N 1.230 121.432 120.200 0.003 0.000 2.051 106 E HA -0.037 4.315 4.350 0.005 0.000 0.192 106 E C 2.549 179.151 176.600 0.002 0.000 0.991 106 E CA 1.255 57.656 56.400 0.002 0.000 0.799 106 E CB -0.669 29.037 29.700 0.010 0.000 0.748 106 E HN 0.511 nan 8.360 nan 0.000 0.449 107 A N 0.828 123.654 122.820 0.010 0.000 1.972 107 A HA -0.126 4.196 4.320 0.005 0.000 0.219 107 A C 2.489 180.074 177.584 0.002 0.000 1.169 107 A CA 1.707 53.751 52.037 0.011 0.000 0.635 107 A CB -0.415 18.597 19.000 0.021 0.000 0.810 107 A HN 0.169 nan 8.150 nan 0.000 0.446 108 S N -0.326 115.370 115.700 -0.007 0.000 2.383 108 S HA -0.050 4.423 4.470 0.005 0.000 0.227 108 S C 1.786 176.373 174.600 -0.021 0.000 1.026 108 S CA 1.232 59.420 58.200 -0.019 0.000 0.981 108 S CB -0.409 62.769 63.200 -0.036 0.000 0.818 108 S HN 0.552 nan 8.310 nan 0.000 0.472 109 I N 1.576 122.132 120.570 -0.022 0.000 2.226 109 I HA -0.216 3.957 4.170 0.005 0.000 0.245 109 I C 2.668 178.778 176.117 -0.012 0.000 1.100 109 I CA 1.112 62.399 61.300 -0.022 0.000 1.374 109 I CB -0.442 37.544 38.000 -0.024 0.000 1.057 109 I HN 0.267 nan 8.210 nan 0.000 0.413 110 A N 0.550 123.367 122.820 -0.005 0.000 1.902 110 A HA -0.262 4.060 4.320 0.005 0.000 0.217 110 A C 2.262 179.849 177.584 0.004 0.000 1.181 110 A CA 1.936 53.974 52.037 0.002 0.000 0.623 110 A CB -0.440 18.563 19.000 0.006 0.000 0.818 110 A HN 0.223 nan 8.150 nan 0.000 0.443 111 K N 0.163 120.565 120.400 0.003 0.000 2.097 111 K HA 0.045 4.368 4.320 0.005 0.000 0.205 111 K C 1.986 178.587 176.600 0.003 0.000 1.050 111 K CA 1.525 57.814 56.287 0.004 0.000 0.938 111 K CB -0.570 31.930 32.500 0.002 0.000 0.718 111 K HN 0.333 nan 8.250 nan 0.000 0.442 112 A N 0.870 123.688 122.820 -0.003 0.000 1.902 112 A HA -0.179 4.144 4.320 0.005 0.000 0.217 112 A C 1.942 179.529 177.584 0.006 0.000 1.181 112 A CA 1.829 53.864 52.037 -0.003 0.000 0.623 112 A CB -0.430 18.560 19.000 -0.016 0.000 0.818 112 A HN 0.338 nan 8.150 nan 0.000 0.443 113 K N -1.020 119.382 120.400 0.003 0.000 2.148 113 K HA -0.142 4.181 4.320 0.005 0.000 0.204 113 K C 2.290 178.901 176.600 0.018 0.000 1.050 113 K CA 1.343 57.635 56.287 0.008 0.000 0.942 113 K CB -0.103 32.400 32.500 0.004 0.000 0.724 113 K HN 0.330 nan 8.250 nan 0.000 0.446 114 R N 1.662 122.172 120.500 0.017 0.000 2.075 114 R HA -0.043 4.300 4.340 0.005 0.000 0.232 114 R C 1.900 178.207 176.300 0.012 0.000 1.126 114 R CA 1.322 57.435 56.100 0.021 0.000 0.963 114 R CB -0.615 29.698 30.300 0.022 0.000 0.858 114 R HN 0.125 nan 8.270 nan 0.000 0.435 115 L N -0.104 121.127 121.223 0.014 0.000 2.056 115 L HA -0.136 4.207 4.340 0.005 0.000 0.207 115 L C 2.192 179.117 176.870 0.092 0.000 1.078 115 L CA 0.767 55.616 54.840 0.016 0.000 0.749 115 L CB -0.469 41.620 42.059 0.050 0.000 0.901 115 L HN 0.187 nan 8.230 nan 0.000 0.433 116 I N 0.441 121.069 120.570 0.097 0.000 2.226 116 I HA -0.280 3.892 4.170 0.005 0.000 0.245 116 I C 2.592 178.761 176.117 0.087 0.000 1.100 116 I CA 1.427 62.794 61.300 0.111 0.000 1.374 116 I CB -0.846 37.176 38.000 0.038 0.000 1.057 116 I HN 0.251 nan 8.210 nan 0.000 0.413 117 K N 1.546 121.972 120.400 0.044 0.000 2.063 117 K HA -0.132 4.190 4.320 0.005 0.000 0.208 117 K C 2.079 178.682 176.600 0.006 0.000 1.048 117 K CA 1.477 57.782 56.287 0.031 0.000 0.928 117 K CB -0.484 32.037 32.500 0.035 0.000 0.713 117 K HN 0.264 nan 8.250 nan 0.000 0.442 118 L N -0.571 120.619 121.223 -0.054 0.000 2.083 118 L HA -0.182 4.160 4.340 0.005 0.000 0.209 118 L C 2.180 178.918 176.870 -0.220 0.000 1.083 118 L CA 1.334 56.056 54.840 -0.197 0.000 0.752 118 L CB -0.562 41.288 42.059 -0.347 0.000 0.899 118 L HN 0.191 nan 8.230 nan 0.000 0.433 119 Y N 0.596 120.831 120.300 -0.108 0.000 2.200 119 Y HA -0.183 4.370 4.550 0.006 0.000 0.290 119 Y C 2.596 178.449 175.900 -0.077 0.000 1.137 119 Y CA 1.272 59.311 58.100 -0.100 0.000 1.163 119 Y CB -0.418 37.990 38.460 -0.087 0.000 0.988 119 Y HN 0.248 nan 8.280 nan 0.000 0.518 120 N N 0.059 118.820 118.700 0.103 0.000 2.166 120 N HA -0.156 4.587 4.740 0.005 0.000 0.186 120 N C 1.210 176.734 175.510 0.024 0.000 1.019 120 N CA 1.484 54.564 53.050 0.049 0.000 0.856 120 N CB -0.474 38.035 38.487 0.036 0.000 0.993 120 N HN 0.337 nan 8.380 nan 0.000 0.426 121 D N 0.318 120.722 120.400 0.006 0.000 2.263 121 D HA -0.025 4.617 4.640 0.005 0.000 0.208 121 D C 1.151 177.442 176.300 -0.016 0.000 0.971 121 D CA 0.554 54.558 54.000 0.006 0.000 0.867 121 D CB -0.053 40.757 40.800 0.016 0.000 0.929 121 D HN 0.260 nan 8.370 nan 0.000 0.492 122 A N -0.659 122.138 122.820 -0.039 0.000 2.308 122 A HA 0.476 4.799 4.320 0.005 0.000 0.217 122 A C 1.688 179.268 177.584 -0.007 0.000 1.216 122 A CA 0.788 52.797 52.037 -0.046 0.000 0.864 122 A CB 0.053 19.001 19.000 -0.087 0.000 0.902 122 A HN 0.192 nan 8.150 nan 0.000 0.499 123 G N -0.747 108.058 108.800 0.008 0.000 2.157 123 G HA2 -0.177 3.786 3.960 0.005 0.000 0.248 123 G HA3 -0.177 3.786 3.960 0.005 0.000 0.248 123 G C -0.057 174.851 174.900 0.013 0.000 0.979 123 G CA 0.163 45.269 45.100 0.009 0.000 0.650 123 G HN 0.317 nan 8.290 nan 0.000 0.529 124 I N 2.390 122.981 120.570 0.034 0.000 2.342 124 I HA 0.429 4.602 4.170 0.005 0.000 0.291 124 I C 1.234 177.348 176.117 -0.006 0.000 1.010 124 I CA -0.606 60.706 61.300 0.020 0.000 1.308 124 I CB 0.914 38.952 38.000 0.062 0.000 1.400 124 I HN 0.382 nan 8.210 nan 0.000 0.488 125 S N 4.830 120.508 115.700 -0.037 0.000 2.632 125 S HA 0.264 4.737 4.470 0.005 0.000 0.267 125 S C 0.910 175.456 174.600 -0.090 0.000 1.276 125 S CA -0.626 57.546 58.200 -0.048 0.000 0.998 125 S CB 0.919 64.094 63.200 -0.042 0.000 0.953 125 S HN 0.532 nan 8.310 nan 0.000 0.547 126 N N 1.953 120.602 118.700 -0.086 0.000 2.272 126 N HA -0.125 4.618 4.740 0.005 0.000 0.185 126 N C 1.197 176.608 175.510 -0.166 0.000 1.014 126 N CA 1.438 54.414 53.050 -0.123 0.000 0.870 126 N CB -0.528 37.903 38.487 -0.093 0.000 0.975 126 N HN 0.864 nan 8.380 nan 0.000 0.433 127 D N -0.338 119.980 120.400 -0.137 0.000 2.378 127 D HA -0.110 4.533 4.640 0.005 0.000 0.227 127 D C 0.894 177.089 176.300 -0.175 0.000 1.012 127 D CA 0.485 54.393 54.000 -0.155 0.000 0.905 127 D CB 0.038 40.782 40.800 -0.095 0.000 0.895 127 D HN 0.143 nan 8.370 nan 0.000 0.532 128 R N -0.036 120.353 120.500 -0.184 0.000 2.397 128 R HA 0.371 4.714 4.340 0.005 0.000 0.241 128 R C 0.202 176.339 176.300 -0.271 0.000 0.914 128 R CA -0.135 55.851 56.100 -0.190 0.000 1.071 128 R CB 0.944 31.150 30.300 -0.157 0.000 1.116 128 R HN 0.278 nan 8.270 nan 0.000 0.524 129 I N 0.737 121.117 120.570 -0.316 0.000 2.785 129 I HA 0.393 4.566 4.170 0.005 0.000 0.302 129 I C -0.592 175.342 176.117 -0.305 0.000 1.069 129 I CA -0.887 60.189 61.300 -0.374 0.000 1.045 129 I CB 2.460 40.161 38.000 -0.498 0.000 1.236 129 I HN -0.304 nan 8.210 nan 0.000 0.429 130 L N 5.463 126.539 121.223 -0.244 0.000 2.406 130 L HA 0.492 4.835 4.340 0.005 0.000 0.272 130 L C -0.925 175.877 176.870 -0.113 0.000 0.980 130 L CA -0.759 53.973 54.840 -0.180 0.000 0.831 130 L CB 2.011 43.995 42.059 -0.125 0.000 1.253 130 L HN 0.359 nan 8.230 nan 0.000 0.406 131 I N 3.382 123.901 120.570 -0.086 0.000 2.352 131 I HA 0.198 4.371 4.170 0.005 0.000 0.290 131 I C 0.337 176.435 176.117 -0.031 0.000 1.036 131 I CA -0.139 61.133 61.300 -0.046 0.000 1.336 131 I CB 1.281 39.258 38.000 -0.038 0.000 1.407 131 I HN 0.553 nan 8.210 nan 0.000 0.497 132 K N 7.029 127.415 120.400 -0.024 0.000 2.227 132 K HA 0.649 4.972 4.320 0.005 0.000 0.280 132 K C -1.240 175.348 176.600 -0.020 0.000 1.041 132 K CA -0.416 55.862 56.287 -0.014 0.000 0.905 132 K CB 0.861 33.353 32.500 -0.015 0.000 1.068 132 K HN 0.458 nan 8.250 nan 0.000 0.470 133 L N 2.719 123.932 121.223 -0.018 0.000 2.388 133 L HA 0.533 4.876 4.340 0.005 0.000 0.264 133 L C -0.354 176.498 176.870 -0.029 0.000 0.998 133 L CA -1.111 53.710 54.840 -0.032 0.000 0.817 133 L CB 2.000 44.027 42.059 -0.054 0.000 1.338 133 L HN 0.650 nan 8.230 nan 0.000 0.414 134 A N 0.754 123.551 122.820 -0.038 0.000 2.462 134 A HA 0.327 4.650 4.320 0.005 0.000 0.243 134 A C 0.624 178.158 177.584 -0.084 0.000 1.076 134 A CA -0.147 51.860 52.037 -0.049 0.000 0.773 134 A CB 0.190 19.148 19.000 -0.070 0.000 1.010 134 A HN 0.709 nan 8.150 nan 0.000 0.493 135 S N 1.714 117.371 115.700 -0.072 0.000 3.227 135 S HA 0.135 4.608 4.470 0.005 0.000 0.249 135 S C 0.908 175.491 174.600 -0.029 0.000 1.322 135 S CA 0.362 58.524 58.200 -0.062 0.000 1.253 135 S CB -1.216 61.958 63.200 -0.044 0.000 1.076 135 S HN 0.969 nan 8.310 nan 0.000 0.471 136 T N -1.761 112.753 114.554 -0.067 0.000 2.816 136 T HA 0.150 4.503 4.350 0.005 0.000 0.282 136 T C 0.977 175.657 174.700 -0.034 0.000 0.993 136 T CA -0.870 61.234 62.100 0.008 0.000 0.994 136 T CB 0.686 69.508 68.868 -0.077 0.000 1.025 136 T HN 0.537 nan 8.240 nan 0.000 0.529 137 W N 0.865 122.054 121.300 -0.185 0.000 2.342 137 W HA -0.190 4.473 4.660 0.005 0.000 0.297 137 W C 1.670 178.055 176.519 -0.224 0.000 1.213 137 W CA 1.527 58.618 57.345 -0.424 0.000 1.251 137 W CB -0.282 28.959 29.460 -0.365 0.000 1.136 137 W HN 0.706 nan 8.180 nan 0.000 0.526 138 Q N -0.078 119.721 119.800 -0.001 0.000 2.119 138 Q HA -0.053 4.290 4.340 0.005 0.000 0.201 138 Q C 2.548 178.446 176.000 -0.170 0.000 0.972 138 Q CA 2.171 57.935 55.803 -0.066 0.000 0.847 138 Q CB -1.276 27.498 28.738 0.060 0.000 0.903 138 Q HN 0.337 nan 8.270 nan 0.000 0.433 139 G N 0.119 108.817 108.800 -0.170 0.000 2.408 139 G HA2 -0.176 3.787 3.960 0.005 0.000 0.217 139 G HA3 -0.176 3.787 3.960 0.005 0.000 0.217 139 G C 1.399 176.169 174.900 -0.217 0.000 1.150 139 G CA 0.533 45.532 45.100 -0.168 0.000 0.776 139 G HN 0.306 nan 8.290 nan 0.000 0.542 140 I N 0.098 120.477 120.570 -0.318 0.000 2.252 140 I HA -0.105 4.068 4.170 0.005 0.000 0.245 140 I C 2.917 178.778 176.117 -0.426 0.000 1.102 140 I CA 0.651 61.720 61.300 -0.385 0.000 1.385 140 I CB -0.118 37.558 38.000 -0.541 0.000 1.064 140 I HN 0.012 nan 8.210 nan 0.000 0.414 141 R N 0.908 121.087 120.500 -0.534 0.000 2.115 141 R HA -0.061 4.282 4.340 0.005 0.000 0.230 141 R C 2.311 178.465 176.300 -0.244 0.000 1.111 141 R CA 1.434 57.273 56.100 -0.434 0.000 0.976 141 R CB -0.718 29.316 30.300 -0.443 0.000 0.870 141 R HN 0.369 nan 8.270 nan 0.000 0.445 142 A N 1.220 123.920 122.820 -0.200 0.000 1.898 142 A HA -0.021 4.302 4.320 0.005 0.000 0.216 142 A C 2.396 179.911 177.584 -0.115 0.000 1.181 142 A CA 1.620 53.581 52.037 -0.126 0.000 0.620 142 A CB -0.514 18.425 19.000 -0.102 0.000 0.819 142 A HN 0.321 nan 8.150 nan 0.000 0.442 143 A N -0.249 122.492 122.820 -0.132 0.000 1.933 143 A HA -0.186 4.136 4.320 0.005 0.000 0.218 143 A C 2.012 179.538 177.584 -0.097 0.000 1.175 143 A CA 1.840 53.816 52.037 -0.102 0.000 0.628 143 A CB -0.554 18.384 19.000 -0.104 0.000 0.814 143 A HN 0.689 nan 8.150 nan 0.000 0.444 144 E N -0.792 119.327 120.200 -0.135 0.000 2.085 144 E HA -0.308 4.045 4.350 0.005 0.000 0.194 144 E C 2.154 178.704 176.600 -0.082 0.000 0.994 144 E CA 1.605 57.935 56.400 -0.117 0.000 0.801 144 E CB -0.121 29.483 29.700 -0.160 0.000 0.743 144 E HN 0.610 nan 8.360 nan 0.000 0.453 145 Q N 0.638 120.387 119.800 -0.084 0.000 2.046 145 Q HA -0.097 4.246 4.340 0.005 0.000 0.200 145 Q C 2.163 178.136 176.000 -0.045 0.000 0.975 145 Q CA 1.502 57.269 55.803 -0.059 0.000 0.836 145 Q CB -0.312 28.391 28.738 -0.059 0.000 0.896 145 Q HN 0.409 nan 8.270 nan 0.000 0.428 146 L N 0.508 121.702 121.223 -0.048 0.000 2.042 146 L HA -0.192 4.151 4.340 0.005 0.000 0.210 146 L C 2.412 179.264 176.870 -0.030 0.000 1.076 146 L CA 1.425 56.243 54.840 -0.038 0.000 0.749 146 L CB -0.571 41.464 42.059 -0.041 0.000 0.893 146 L HN 0.263 nan 8.230 nan 0.000 0.432 147 E N 0.528 120.712 120.200 -0.027 0.000 2.118 147 E HA -0.231 4.122 4.350 0.005 0.000 0.195 147 E C 2.130 178.726 176.600 -0.008 0.000 0.992 147 E CA 1.222 57.617 56.400 -0.008 0.000 0.804 147 E CB -0.150 29.553 29.700 0.004 0.000 0.741 147 E HN 0.504 nan 8.360 nan 0.000 0.458 148 K N 0.603 120.993 120.400 -0.016 0.000 2.211 148 K HA -0.101 4.222 4.320 0.005 0.000 0.203 148 K C 1.495 178.088 176.600 -0.012 0.000 1.050 148 K CA 0.789 57.068 56.287 -0.013 0.000 0.945 148 K CB 0.025 32.514 32.500 -0.019 0.000 0.732 148 K HN 0.142 nan 8.250 nan 0.000 0.451 149 E N -0.297 119.894 120.200 -0.016 0.000 2.403 149 E HA 0.062 4.415 4.350 0.005 0.000 0.188 149 E C 0.348 176.938 176.600 -0.017 0.000 1.056 149 E CA 0.064 56.455 56.400 -0.015 0.000 0.892 149 E CB 0.615 30.305 29.700 -0.017 0.000 1.049 149 E HN 0.433 nan 8.360 nan 0.000 0.465 150 G N 1.744 110.534 108.800 -0.017 0.000 2.136 150 G HA2 -0.276 3.687 3.960 0.005 0.000 0.242 150 G HA3 -0.276 3.687 3.960 0.005 0.000 0.242 150 G C 0.110 174.985 174.900 -0.042 0.000 0.989 150 G CA -0.156 44.930 45.100 -0.024 0.000 0.682 150 G HN 0.276 nan 8.290 nan 0.000 0.522 151 I N 1.348 121.892 120.570 -0.043 0.000 2.382 151 I HA 0.260 4.432 4.170 0.005 0.000 0.285 151 I C -0.305 175.771 176.117 -0.069 0.000 1.007 151 I CA -1.002 60.260 61.300 -0.063 0.000 1.142 151 I CB 1.099 39.070 38.000 -0.047 0.000 1.289 151 I HN -0.024 nan 8.210 nan 0.000 0.453 152 N N 5.366 123.990 118.700 -0.127 0.000 2.530 152 N HA 0.303 5.046 4.740 0.005 0.000 0.273 152 N C -0.797 174.653 175.510 -0.099 0.000 1.173 152 N CA -0.192 52.773 53.050 -0.143 0.000 0.967 152 N CB 1.576 39.790 38.487 -0.455 0.000 1.109 152 N HN 0.483 nan 8.380 nan 0.000 0.453 153 C N 1.143 120.445 119.300 0.004 0.000 2.529 153 C HA 0.413 4.876 4.460 0.005 0.000 0.329 153 C C 0.458 175.489 174.990 0.069 0.000 1.194 153 C CA -0.941 58.083 59.018 0.010 0.000 1.779 153 C CB 1.273 29.011 27.740 -0.003 0.000 2.322 153 C HN 0.661 nan 8.230 nan 0.000 0.500 154 N N 2.219 120.942 118.700 0.038 0.000 2.518 154 N HA 0.302 5.045 4.740 0.005 0.000 0.254 154 N C -1.323 174.209 175.510 0.037 0.000 0.979 154 N CA -0.313 52.775 53.050 0.063 0.000 0.930 154 N CB 0.545 39.060 38.487 0.047 0.000 1.152 154 N HN 0.546 nan 8.380 nan 0.000 0.505 155 L N 2.867 124.110 121.223 0.033 0.000 2.295 155 L HA 0.261 4.603 4.340 0.005 0.000 0.288 155 L C 1.137 178.012 176.870 0.008 0.000 1.079 155 L CA 0.120 54.960 54.840 0.001 0.000 0.830 155 L CB 0.254 42.300 42.059 -0.020 0.000 1.200 155 L HN 0.525 nan 8.230 nan 0.000 0.438 156 T N 3.312 117.873 114.554 0.011 0.000 2.893 156 T HA 0.526 4.879 4.350 0.005 0.000 0.279 156 T C 0.973 175.575 174.700 -0.163 0.000 0.991 156 T CA -0.482 61.634 62.100 0.027 0.000 0.950 156 T CB 0.639 69.605 68.868 0.164 0.000 1.223 156 T HN 0.559 nan 8.240 nan 0.000 0.585 157 L N 0.126 121.047 121.223 -0.504 0.000 3.678 157 L HA -0.138 4.205 4.340 0.005 0.000 0.425 157 L C -0.108 176.354 176.870 -0.680 0.000 1.240 157 L CA -0.034 54.307 54.840 -0.831 0.000 0.876 157 L CB -1.503 40.387 42.059 -0.282 0.000 1.766 157 L HN 0.485 nan 8.230 nan 0.000 0.917 158 L N -0.732 120.069 121.223 -0.703 0.000 2.265 158 L HA 0.339 4.682 4.340 0.005 0.000 0.288 158 L C 0.632 177.121 176.870 -0.634 0.000 1.058 158 L CA -0.109 54.484 54.840 -0.410 0.000 0.809 158 L CB 0.718 42.659 42.059 -0.198 0.000 1.179 158 L HN 0.057 nan 8.230 nan 0.000 0.429 159 F N 0.761 120.696 119.950 -0.026 0.000 2.581 159 F HA 0.166 4.695 4.527 0.005 0.000 0.278 159 F C 1.311 177.104 175.800 -0.011 0.000 1.000 159 F CA -0.097 57.885 58.000 -0.030 0.000 1.230 159 F CB 0.012 38.965 39.000 -0.078 0.000 1.008 159 F HN 0.486 nan 8.300 nan 0.000 0.695 160 S N -0.161 115.666 115.700 0.212 0.000 2.654 160 S HA 0.207 4.680 4.470 0.005 0.000 0.283 160 S C 0.605 175.277 174.600 0.120 0.000 1.180 160 S CA -0.538 57.737 58.200 0.125 0.000 1.021 160 S CB 0.965 64.219 63.200 0.089 0.000 1.018 160 S HN 0.202 nan 8.310 nan 0.000 0.532 161 F N 1.871 121.814 119.950 -0.012 0.000 2.234 161 F HA 0.087 4.617 4.527 0.005 0.000 0.299 161 F C 2.354 178.148 175.800 -0.009 0.000 1.087 161 F CA 1.315 59.294 58.000 -0.034 0.000 1.340 161 F CB -0.871 38.083 39.000 -0.075 0.000 1.031 161 F HN 0.784 nan 8.300 nan 0.000 0.500 162 A N -0.001 122.829 122.820 0.017 0.000 1.908 162 A HA -0.245 4.078 4.320 0.005 0.000 0.218 162 A C 2.160 179.827 177.584 0.139 0.000 1.181 162 A CA 1.910 53.951 52.037 0.007 0.000 0.627 162 A CB -0.793 18.142 19.000 -0.107 0.000 0.818 162 A HN 0.579 nan 8.150 nan 0.000 0.445 163 Q N -0.788 119.116 119.800 0.173 0.000 2.079 163 Q HA -0.073 4.270 4.340 0.005 0.000 0.200 163 Q C 2.480 178.510 176.000 0.050 0.000 0.974 163 Q CA 1.279 57.246 55.803 0.274 0.000 0.840 163 Q CB -0.383 28.468 28.738 0.190 0.000 0.898 163 Q HN 0.684 nan 8.270 nan 0.000 0.430 164 A N 1.446 124.211 122.820 -0.093 0.000 1.883 164 A HA -0.249 4.074 4.320 0.005 0.000 0.217 164 A C 2.046 179.546 177.584 -0.141 0.000 1.186 164 A CA 1.718 53.681 52.037 -0.124 0.000 0.624 164 A CB -0.562 18.295 19.000 -0.238 0.000 0.822 164 A HN 0.262 nan 8.150 nan 0.000 0.444 165 R N -0.444 119.805 120.500 -0.419 0.000 2.066 165 R HA -0.064 4.279 4.340 0.005 0.000 0.232 165 R C 2.291 178.481 176.300 -0.183 0.000 1.131 165 R CA 1.473 57.348 56.100 -0.375 0.000 0.955 165 R CB -0.443 29.566 30.300 -0.485 0.000 0.851 165 R HN 0.411 nan 8.270 nan 0.000 0.432 166 A N 0.373 123.164 122.820 -0.048 0.000 1.933 166 A HA -0.171 4.152 4.320 0.005 0.000 0.218 166 A C 2.451 179.931 177.584 -0.172 0.000 1.175 166 A CA 1.564 53.573 52.037 -0.047 0.000 0.628 166 A CB -0.882 18.130 19.000 0.019 0.000 0.814 166 A HN 0.599 nan 8.150 nan 0.000 0.444 167 C N -1.207 118.009 119.300 -0.140 0.000 2.453 167 C HA 0.080 4.543 4.460 0.005 0.000 0.277 167 C C 3.336 178.197 174.990 -0.215 0.000 1.262 167 C CA 0.769 59.703 59.018 -0.140 0.000 1.718 167 C CB -1.277 26.439 27.740 -0.039 0.000 2.031 167 C HN 0.712 nan 8.230 nan 0.000 0.480 168 A N 0.620 123.223 122.820 -0.362 0.000 1.902 168 A HA -0.211 4.112 4.320 0.005 0.000 0.217 168 A C 1.956 179.156 177.584 -0.639 0.000 1.181 168 A CA 1.716 53.270 52.037 -0.805 0.000 0.623 168 A CB -0.596 17.398 19.000 -1.677 0.000 0.818 168 A HN 0.731 nan 8.150 nan 0.000 0.443 169 E N -0.361 119.578 120.200 -0.434 0.000 2.268 169 E HA -0.007 4.346 4.350 0.005 0.000 0.195 169 E C 1.857 178.373 176.600 -0.139 0.000 0.995 169 E CA 0.670 56.954 56.400 -0.194 0.000 0.836 169 E CB -0.190 29.453 29.700 -0.094 0.000 0.763 169 E HN 0.620 nan 8.360 nan 0.000 0.491 170 A N 0.506 123.216 122.820 -0.183 0.000 2.251 170 A HA 0.257 4.580 4.320 0.005 0.000 0.209 170 A C 1.673 179.188 177.584 -0.115 0.000 1.187 170 A CA 0.624 52.564 52.037 -0.162 0.000 0.823 170 A CB -0.272 18.597 19.000 -0.219 0.000 0.846 170 A HN 0.281 nan 8.150 nan 0.000 0.486 171 G N -0.052 108.680 108.800 -0.114 0.000 2.221 171 G HA2 -0.136 3.827 3.960 0.005 0.000 0.265 171 G HA3 -0.136 3.827 3.960 0.005 0.000 0.265 171 G C 0.393 175.269 174.900 -0.040 0.000 1.041 171 G CA 0.515 45.575 45.100 -0.066 0.000 0.807 171 G HN 1.742 nan 8.290 nan 0.000 0.502 172 V N -2.915 116.968 119.914 -0.051 0.000 2.963 172 V HA 0.626 4.749 4.120 0.005 0.000 0.306 172 V C 1.582 177.712 176.094 0.060 0.000 1.077 172 V CA 0.357 62.663 62.300 0.009 0.000 1.124 172 V CB 0.928 32.747 31.823 -0.007 0.000 0.987 172 V HN 0.426 nan 8.190 nan 0.000 0.487 173 F N 3.192 123.132 119.950 -0.016 0.000 2.134 173 F HA 0.215 4.745 4.527 0.006 0.000 0.299 173 F C 0.644 176.460 175.800 0.026 0.000 1.097 173 F CA 1.945 59.946 58.000 0.002 0.000 1.264 173 F CB 0.262 39.257 39.000 -0.008 0.000 1.001 173 F HN 0.592 nan 8.300 nan 0.000 0.479 174 L N 0.359 121.701 121.223 0.199 0.000 2.518 174 L HA 0.437 4.779 4.340 0.005 0.000 0.257 174 L C -1.435 175.497 176.870 0.103 0.000 0.980 174 L CA -1.062 53.857 54.840 0.130 0.000 0.837 174 L CB 2.108 44.320 42.059 0.254 0.000 1.410 174 L HN 0.050 nan 8.230 nan 0.000 0.410 175 I N 1.158 121.771 120.570 0.073 0.000 2.646 175 I HA 0.888 5.061 4.170 0.005 0.000 0.299 175 I C -0.570 175.564 176.117 0.030 0.000 1.036 175 I CA -0.695 60.629 61.300 0.039 0.000 1.074 175 I CB 2.212 40.217 38.000 0.009 0.000 1.258 175 I HN 0.637 nan 8.210 nan 0.000 0.430 176 A N 5.690 128.533 122.820 0.039 0.000 2.978 176 A HA 0.612 4.935 4.320 0.005 0.000 0.341 176 A C -2.684 174.954 177.584 0.092 0.000 1.105 176 A CA -1.462 50.614 52.037 0.066 0.000 0.819 176 A CB -0.146 18.923 19.000 0.115 0.000 1.080 176 A HN 0.586 nan 8.150 nan 0.000 0.476 177 P HA 0.231 nan 4.420 nan 0.000 0.271 177 P C -0.654 176.675 177.300 0.048 0.000 1.216 177 P CA 0.152 63.236 63.100 -0.027 0.000 0.771 177 P CB 0.550 32.211 31.700 -0.066 0.000 0.864 178 F N 2.030 121.739 119.950 -0.401 0.000 2.418 178 F HA 0.073 4.602 4.527 0.004 0.000 0.341 178 F C 1.671 177.329 175.800 -0.235 0.000 1.120 178 F CA -0.342 57.454 58.000 -0.341 0.000 1.232 178 F CB 0.469 39.252 39.000 -0.361 0.000 1.175 178 F HN 0.086 nan 8.300 nan 0.000 0.569 179 V N 1.354 121.152 119.914 -0.194 0.000 2.854 179 V HA 0.099 4.221 4.120 0.005 0.000 0.236 179 V C 2.071 178.135 176.094 -0.051 0.000 1.157 179 V CA 1.259 63.477 62.300 -0.138 0.000 1.187 179 V CB -0.548 31.119 31.823 -0.260 0.000 0.949 179 V HN 0.920 nan 8.190 nan 0.000 0.488 180 G N 0.540 109.258 108.800 -0.136 0.000 2.440 180 G HA2 -0.224 3.739 3.960 0.005 0.000 0.218 180 G HA3 -0.224 3.739 3.960 0.005 0.000 0.218 180 G C 1.640 176.601 174.900 0.101 0.000 1.154 180 G CA 0.737 45.827 45.100 -0.016 0.000 0.767 180 G HN 0.403 nan 8.290 nan 0.000 0.552 181 R N -0.221 120.404 120.500 0.209 0.000 2.148 181 R HA 0.123 4.466 4.340 0.005 0.000 0.227 181 R C 2.467 178.948 176.300 0.303 0.000 1.103 181 R CA 0.630 56.912 56.100 0.304 0.000 0.983 181 R CB -0.281 30.329 30.300 0.516 0.000 0.874 181 R HN 0.404 nan 8.270 nan 0.000 0.451 182 I N 0.575 121.338 120.570 0.321 0.000 2.353 182 I HA -0.244 3.929 4.170 0.005 0.000 0.248 182 I C 2.292 178.595 176.117 0.310 0.000 1.119 182 I CA 0.689 62.175 61.300 0.311 0.000 1.417 182 I CB -0.185 37.966 38.000 0.253 0.000 1.078 182 I HN 0.124 nan 8.210 nan 0.000 0.421 183 L N 1.035 122.348 121.223 0.150 0.000 2.046 183 L HA -0.225 4.118 4.340 0.005 0.000 0.208 183 L C 1.961 178.913 176.870 0.137 0.000 1.077 183 L CA 2.017 56.885 54.840 0.046 0.000 0.747 183 L CB -0.810 41.237 42.059 -0.020 0.000 0.896 183 L HN 0.158 nan 8.230 nan 0.000 0.432 184 D N -1.081 119.411 120.400 0.152 0.000 2.133 184 D HA -0.285 4.358 4.640 0.005 0.000 0.195 184 D C 1.793 178.176 176.300 0.138 0.000 0.997 184 D CA 1.720 55.797 54.000 0.129 0.000 0.840 184 D CB -0.515 40.355 40.800 0.117 0.000 0.947 184 D HN 0.601 nan 8.370 nan 0.000 0.452 185 W N 0.392 121.699 121.300 0.013 0.000 2.358 185 W HA -0.228 4.434 4.660 0.004 0.000 0.303 185 W C 2.074 178.531 176.519 -0.103 0.000 1.208 185 W CA 1.248 58.545 57.345 -0.079 0.000 1.274 185 W CB -0.521 28.846 29.460 -0.155 0.000 1.138 185 W HN -0.028 nan 8.180 nan 0.000 0.515 186 Y N 0.492 120.936 120.300 0.240 0.000 2.293 186 Y HA -0.141 4.412 4.550 0.005 0.000 0.291 186 Y C 2.402 178.327 175.900 0.043 0.000 1.137 186 Y CA 1.907 60.089 58.100 0.137 0.000 1.202 186 Y CB -0.613 37.913 38.460 0.112 0.000 0.990 186 Y HN -0.120 nan 8.280 nan 0.000 0.537 187 K N -0.597 119.910 120.400 0.178 0.000 2.148 187 K HA -0.072 4.251 4.320 0.005 0.000 0.204 187 K C 2.118 178.714 176.600 -0.007 0.000 1.050 187 K CA 1.053 57.427 56.287 0.144 0.000 0.942 187 K CB -0.159 32.417 32.500 0.127 0.000 0.724 187 K HN 0.251 nan 8.250 nan 0.000 0.446 188 A N 0.761 123.504 122.820 -0.129 0.000 2.147 188 A HA 0.037 4.360 4.320 0.005 0.000 0.211 188 A C 1.170 178.540 177.584 -0.357 0.000 1.160 188 A CA 0.596 52.503 52.037 -0.217 0.000 0.781 188 A CB 0.173 19.040 19.000 -0.222 0.000 0.842 188 A HN 0.181 nan 8.150 nan 0.000 0.475 189 N N -0.712 117.654 118.700 -0.557 0.000 2.197 189 N HA 0.102 4.845 4.740 0.005 0.000 0.228 189 N C -0.618 174.642 175.510 -0.417 0.000 1.212 189 N CA 0.274 52.920 53.050 -0.673 0.000 0.883 189 N CB 1.155 38.777 38.487 -1.442 0.000 1.107 189 N HN 0.213 nan 8.380 nan 0.000 0.519 190 T N -0.012 114.417 114.554 -0.208 0.000 2.896 190 T HA 0.126 4.479 4.350 0.005 0.000 0.297 190 T C 0.200 174.896 174.700 -0.006 0.000 1.108 190 T CA -0.512 61.564 62.100 -0.040 0.000 1.004 190 T CB 1.818 70.773 68.868 0.146 0.000 1.159 190 T HN 0.125 nan 8.240 nan 0.000 0.499 191 D N 1.100 121.503 120.400 0.004 0.000 2.178 191 D HA -0.032 4.611 4.640 0.005 0.000 0.202 191 D C 0.779 177.074 176.300 -0.009 0.000 0.974 191 D CA 0.835 54.830 54.000 -0.010 0.000 0.841 191 D CB 0.088 40.880 40.800 -0.014 0.000 0.953 191 D HN 0.296 nan 8.370 nan 0.000 0.478 192 K N 0.724 121.121 120.400 -0.005 0.000 2.363 192 K HA 0.028 4.351 4.320 0.005 0.000 0.289 192 K C 0.219 176.807 176.600 -0.020 0.000 1.063 192 K CA -0.243 55.982 56.287 -0.103 0.000 0.967 192 K CB 0.462 32.802 32.500 -0.266 0.000 0.987 192 K HN -0.126 nan 8.250 nan 0.000 0.473 193 K N 2.829 123.216 120.400 -0.022 0.000 2.354 193 K HA 0.104 4.427 4.320 0.005 0.000 0.194 193 K C -0.300 176.369 176.600 0.115 0.000 1.038 193 K CA 0.539 56.879 56.287 0.089 0.000 1.052 193 K CB 0.677 33.204 32.500 0.045 0.000 0.861 193 K HN 0.614 nan 8.250 nan 0.000 0.535 194 E N 0.244 120.413 120.200 -0.051 0.000 2.210 194 E HA 0.377 4.729 4.350 0.005 0.000 0.266 194 E C -1.357 175.132 176.600 -0.185 0.000 0.883 194 E CA -0.687 55.712 56.400 -0.001 0.000 0.761 194 E CB 1.593 31.280 29.700 -0.022 0.000 1.156 194 E HN -0.108 nan 8.360 nan 0.000 0.412 195 Y N 0.263 120.576 120.300 0.021 0.000 2.477 195 Y HA 0.507 5.060 4.550 0.005 0.000 0.347 195 Y C 0.127 176.033 175.900 0.010 0.000 0.981 195 Y CA -1.030 57.078 58.100 0.013 0.000 1.033 195 Y CB 1.869 40.334 38.460 0.008 0.000 1.245 195 Y HN 0.581 nan 8.280 nan 0.000 0.455 196 A N 4.084 126.982 122.820 0.131 0.000 2.371 196 A HA 0.398 4.720 4.320 0.005 0.000 0.257 196 A C -1.785 175.855 177.584 0.094 0.000 1.089 196 A CA -1.324 50.762 52.037 0.081 0.000 0.794 196 A CB 0.185 19.211 19.000 0.044 0.000 1.029 196 A HN 0.651 nan 8.150 nan 0.000 0.488 197 P HA -0.287 nan 4.420 nan 0.000 0.217 197 P C 1.565 178.889 177.300 0.041 0.000 1.162 197 P CA 2.830 65.959 63.100 0.049 0.000 0.901 197 P CB 0.129 31.845 31.700 0.027 0.000 0.793 198 A N -0.091 122.749 122.820 0.033 0.000 2.121 198 A HA -0.190 4.133 4.320 0.005 0.000 0.218 198 A C 1.879 179.484 177.584 0.035 0.000 1.154 198 A CA 1.603 53.655 52.037 0.025 0.000 0.679 198 A CB -1.019 17.991 19.000 0.017 0.000 0.795 198 A HN 0.456 nan 8.150 nan 0.000 0.458 199 E N -0.555 119.683 120.200 0.064 0.000 2.498 199 E HA 0.044 4.397 4.350 0.005 0.000 0.203 199 E C -0.277 176.388 176.600 0.108 0.000 1.013 199 E CA -0.377 56.076 56.400 0.089 0.000 0.927 199 E CB -0.177 29.591 29.700 0.113 0.000 1.012 199 E HN 0.356 nan 8.360 nan 0.000 0.482 200 D N 2.630 123.066 120.400 0.059 0.000 2.472 200 D HA -0.004 4.639 4.640 0.005 0.000 0.248 200 D C -1.444 174.759 176.300 -0.161 0.000 1.174 200 D CA -1.715 52.244 54.000 -0.069 0.000 0.883 200 D CB 1.532 42.322 40.800 -0.017 0.000 1.149 200 D HN -0.061 nan 8.370 nan 0.000 0.488 201 P HA -0.104 nan 4.420 nan 0.000 0.216 201 P C 1.258 178.454 177.300 -0.174 0.000 1.150 201 P CA 1.409 64.278 63.100 -0.384 0.000 0.843 201 P CB 0.138 31.323 31.700 -0.859 0.000 0.787 202 G N -0.605 108.126 108.800 -0.114 0.000 2.402 202 G HA2 -0.200 3.763 3.960 0.005 0.000 0.216 202 G HA3 -0.200 3.763 3.960 0.005 0.000 0.216 202 G C 1.617 176.516 174.900 -0.003 0.000 1.162 202 G CA 0.550 45.638 45.100 -0.020 0.000 0.777 202 G HN 0.159 nan 8.290 nan 0.000 0.539 203 V N 0.532 120.445 119.914 -0.002 0.000 2.358 203 V HA -0.154 3.969 4.120 0.005 0.000 0.246 203 V C 3.026 179.128 176.094 0.013 0.000 1.047 203 V CA 1.403 63.717 62.300 0.024 0.000 1.035 203 V CB -0.289 31.549 31.823 0.026 0.000 0.658 203 V HN 0.240 nan 8.190 nan 0.000 0.452 204 V N -0.287 119.622 119.914 -0.009 0.000 2.343 204 V HA -0.264 3.859 4.120 0.005 0.000 0.247 204 V C 2.680 178.786 176.094 0.020 0.000 1.051 204 V CA 2.372 64.672 62.300 -0.000 0.000 1.036 204 V CB -0.697 31.110 31.823 -0.026 0.000 0.654 204 V HN 0.635 nan 8.190 nan 0.000 0.451 205 S N -0.292 115.418 115.700 0.016 0.000 2.356 205 S HA -0.173 4.300 4.470 0.005 0.000 0.223 205 S C 1.989 176.629 174.600 0.066 0.000 1.032 205 S CA 2.026 60.255 58.200 0.047 0.000 1.005 205 S CB -0.226 63.003 63.200 0.049 0.000 0.867 205 S HN 0.324 nan 8.310 nan 0.000 0.449 206 V N 1.572 121.514 119.914 0.048 0.000 2.407 206 V HA -0.104 4.019 4.120 0.005 0.000 0.248 206 V C 2.697 178.844 176.094 0.087 0.000 1.055 206 V CA 2.063 64.394 62.300 0.050 0.000 1.049 206 V CB -1.031 30.816 31.823 0.040 0.000 0.662 206 V HN 0.499 nan 8.190 nan 0.000 0.455 207 S N -0.217 115.527 115.700 0.074 0.000 2.370 207 S HA -0.236 4.237 4.470 0.005 0.000 0.226 207 S C 1.905 176.610 174.600 0.174 0.000 1.033 207 S CA 1.725 59.984 58.200 0.097 0.000 1.011 207 S CB -0.303 62.929 63.200 0.054 0.000 0.852 207 S HN 0.717 nan 8.310 nan 0.000 0.457 208 E N 0.684 120.971 120.200 0.145 0.000 2.110 208 E HA -0.077 4.276 4.350 0.005 0.000 0.193 208 E C 1.992 178.760 176.600 0.279 0.000 0.988 208 E CA 0.933 57.439 56.400 0.176 0.000 0.804 208 E CB -0.286 29.476 29.700 0.104 0.000 0.745 208 E HN 0.487 nan 8.360 nan 0.000 0.458 209 I N 0.364 121.080 120.570 0.242 0.000 2.252 209 I HA -0.279 3.894 4.170 0.005 0.000 0.245 209 I C 2.436 178.649 176.117 0.161 0.000 1.102 209 I CA 1.058 62.480 61.300 0.203 0.000 1.385 209 I CB -0.285 37.703 38.000 -0.021 0.000 1.064 209 I HN 0.114 nan 8.210 nan 0.000 0.414 210 Y N 1.845 122.157 120.300 0.021 0.000 2.128 210 Y HA -0.341 4.211 4.550 0.004 0.000 0.284 210 Y C 2.760 178.741 175.900 0.136 0.000 1.154 210 Y CA 1.752 59.876 58.100 0.040 0.000 1.149 210 Y CB -0.193 38.292 38.460 0.042 0.000 0.976 210 Y HN 0.151 nan 8.280 nan 0.000 0.505 211 Q N -0.763 119.209 119.800 0.286 0.000 2.030 211 Q HA -0.275 4.068 4.340 0.005 0.000 0.204 211 Q C 2.202 178.251 176.000 0.080 0.000 0.986 211 Q CA 2.170 58.063 55.803 0.150 0.000 0.843 211 Q CB -1.254 27.614 28.738 0.218 0.000 0.904 211 Q HN 0.720 nan 8.270 nan 0.000 0.420 212 Y N 0.238 120.665 120.300 0.211 0.000 2.165 212 Y HA -0.302 4.251 4.550 0.005 0.000 0.286 212 Y C 1.995 178.170 175.900 0.460 0.000 1.155 212 Y CA 1.501 59.833 58.100 0.386 0.000 1.164 212 Y CB -0.299 38.503 38.460 0.570 0.000 0.978 212 Y HN 0.065 nan 8.280 nan 0.000 0.513 213 Y N 0.506 120.916 120.300 0.182 0.000 2.163 213 Y HA -0.197 4.356 4.550 0.005 0.000 0.288 213 Y C 2.333 178.178 175.900 -0.091 0.000 1.136 213 Y CA 1.585 59.761 58.100 0.126 0.000 1.147 213 Y CB -0.531 37.958 38.460 0.048 0.000 0.987 213 Y HN 0.002 nan 8.280 nan 0.000 0.509 214 K N 0.218 120.523 120.400 -0.158 0.000 2.097 214 K HA -0.176 4.147 4.320 0.005 0.000 0.205 214 K C 1.984 178.257 176.600 -0.546 0.000 1.050 214 K CA 1.186 57.280 56.287 -0.322 0.000 0.938 214 K CB -0.541 31.724 32.500 -0.391 0.000 0.718 214 K HN 0.454 nan 8.250 nan 0.000 0.442 215 E N 0.394 120.074 120.200 -0.867 0.000 2.160 215 E HA -0.188 4.165 4.350 0.005 0.000 0.195 215 E C 0.558 176.690 176.600 -0.779 0.000 0.991 215 E CA 1.130 56.889 56.400 -1.068 0.000 0.810 215 E CB 0.051 29.225 29.700 -0.877 0.000 0.742 215 E HN 0.467 nan 8.360 nan 0.000 0.466 216 H N -1.937 116.844 119.070 -0.482 0.000 2.542 216 H HA 0.298 4.857 4.556 0.005 0.000 0.283 216 H C 0.756 175.713 175.328 -0.617 0.000 1.059 216 H CA 0.423 56.135 56.048 -0.560 0.000 1.162 216 H CB 1.276 30.578 29.762 -0.767 0.000 1.539 216 H HN 0.272 nan 8.280 nan 0.000 0.543 217 G N 0.340 108.940 108.800 -0.334 0.000 2.179 217 G HA2 -0.356 3.607 3.960 0.005 0.000 0.257 217 G HA3 -0.356 3.607 3.960 0.005 0.000 0.257 217 G C -0.438 174.309 174.900 -0.255 0.000 1.010 217 G CA -0.141 44.808 45.100 -0.251 0.000 0.736 217 G HN 0.332 nan 8.290 nan 0.000 0.513 218 Y N 0.417 120.616 120.300 -0.168 0.000 2.511 218 Y HA 0.312 4.865 4.550 0.005 0.000 0.332 218 Y C 1.682 177.492 175.900 -0.151 0.000 1.177 218 Y CA 0.206 58.174 58.100 -0.220 0.000 1.422 218 Y CB 0.635 38.822 38.460 -0.454 0.000 1.271 218 Y HN 0.315 nan 8.280 nan 0.000 0.550 219 E N 0.707 120.930 120.200 0.038 0.000 2.478 219 E HA 0.000 4.353 4.350 0.005 0.000 0.194 219 E C -0.015 176.543 176.600 -0.070 0.000 1.045 219 E CA 0.179 56.562 56.400 -0.028 0.000 0.868 219 E CB 0.138 29.807 29.700 -0.053 0.000 0.885 219 E HN 0.609 nan 8.360 nan 0.000 0.505 220 T N 1.930 116.466 114.554 -0.030 0.000 2.871 220 T HA 0.028 4.380 4.350 0.005 0.000 0.296 220 T C 0.300 175.028 174.700 0.047 0.000 0.998 220 T CA -0.059 62.029 62.100 -0.020 0.000 1.162 220 T CB 1.114 70.031 68.868 0.082 0.000 0.947 220 T HN -0.169 nan 8.240 nan 0.000 0.536 221 V N 4.904 124.756 119.914 -0.104 0.000 2.572 221 V HA 0.104 4.227 4.120 0.005 0.000 0.291 221 V C 0.477 176.596 176.094 0.043 0.000 1.039 221 V CA -0.346 61.926 62.300 -0.045 0.000 1.055 221 V CB 1.031 32.785 31.823 -0.114 0.000 0.969 221 V HN 0.648 nan 8.190 nan 0.000 0.482 222 V N 6.941 126.894 119.914 0.064 0.000 2.350 222 V HA 0.429 4.552 4.120 0.005 0.000 0.276 222 V C -0.015 176.121 176.094 0.070 0.000 1.028 222 V CA -0.262 62.055 62.300 0.028 0.000 0.860 222 V CB 1.240 33.083 31.823 0.033 0.000 0.990 222 V HN 0.900 nan 8.190 nan 0.000 0.453 223 M N 4.927 124.557 119.600 0.051 0.000 2.053 223 M HA 0.625 5.108 4.480 0.005 0.000 0.297 223 M C 0.367 176.701 176.300 0.058 0.000 0.921 223 M CA -0.352 54.991 55.300 0.071 0.000 0.918 223 M CB 1.063 33.708 32.600 0.075 0.000 1.499 223 M HN 0.748 nan 8.290 nan 0.000 0.422 224 G N 3.311 112.170 108.800 0.099 0.000 2.441 224 G HA2 0.574 4.537 3.960 0.005 0.000 0.243 224 G HA3 0.574 4.537 3.960 0.005 0.000 0.243 224 G C -0.766 174.142 174.900 0.014 0.000 1.281 224 G CA -0.106 45.049 45.100 0.091 0.000 0.854 224 G HN 0.897 nan 8.290 nan 0.000 0.560 225 A N 1.227 123.828 122.820 -0.365 0.000 2.527 225 A HA 0.852 5.175 4.320 0.005 0.000 0.293 225 A C 0.353 177.259 177.584 -1.131 0.000 1.117 225 A CA 0.139 51.814 52.037 -0.604 0.000 0.723 225 A CB 1.233 19.928 19.000 -0.508 0.000 1.313 225 A HN 2.451 nan 8.150 nan 0.000 0.411 226 S N -1.012 114.120 115.700 -0.947 0.000 3.471 226 S HA -0.082 4.390 4.470 0.005 0.000 0.577 226 S C -0.879 173.218 174.600 -0.839 0.000 0.626 226 S CA 0.531 58.274 58.200 -0.761 0.000 1.399 226 S CB -1.558 61.145 63.200 -0.828 0.000 0.984 226 S HN 1.280 nan 8.310 nan 0.000 0.905 227 F N 4.514 124.403 119.950 -0.101 0.000 2.546 227 F HA 0.669 5.199 4.527 0.004 0.000 0.320 227 F C 1.412 177.195 175.800 -0.028 0.000 1.076 227 F CA -1.098 56.868 58.000 -0.057 0.000 0.928 227 F CB 1.320 40.284 39.000 -0.061 0.000 1.189 227 F HN 0.334 nan 8.300 nan 0.000 0.465 228 R N 0.902 121.506 120.500 0.172 0.000 2.307 228 R HA 0.223 4.566 4.340 0.005 0.000 0.200 228 R C -0.718 175.640 176.300 0.096 0.000 0.893 228 R CA 0.129 56.293 56.100 0.106 0.000 1.042 228 R CB -0.288 30.061 30.300 0.082 0.000 1.059 228 R HN 0.881 nan 8.270 nan 0.000 0.530 229 N N -1.552 117.215 118.700 0.111 0.000 2.961 229 N HA 0.068 4.811 4.740 0.005 0.000 0.245 229 N C 0.607 176.130 175.510 0.021 0.000 1.404 229 N CA -0.682 52.402 53.050 0.058 0.000 0.880 229 N CB 0.355 38.873 38.487 0.052 0.000 1.461 229 N HN -0.115 nan 8.380 nan 0.000 0.510 230 I N -3.253 117.304 120.570 -0.022 0.000 2.614 230 I HA 0.131 4.304 4.170 0.005 0.000 0.258 230 I C 1.629 177.705 176.117 -0.069 0.000 1.189 230 I CA 1.276 62.529 61.300 -0.077 0.000 1.462 230 I CB -0.630 37.329 38.000 -0.069 0.000 1.092 230 I HN 0.673 nan 8.210 nan 0.000 0.442 231 G N 1.479 110.266 108.800 -0.021 0.000 2.442 231 G HA2 -0.219 3.744 3.960 0.005 0.000 0.219 231 G HA3 -0.219 3.744 3.960 0.005 0.000 0.219 231 G C 1.502 176.397 174.900 -0.008 0.000 1.141 231 G CA 0.890 45.984 45.100 -0.009 0.000 0.763 231 G HN 0.570 nan 8.290 nan 0.000 0.554 232 E N -0.009 120.205 120.200 0.023 0.000 2.072 232 E HA -0.043 4.310 4.350 0.005 0.000 0.191 232 E C 2.504 179.084 176.600 -0.032 0.000 0.985 232 E CA 0.538 56.985 56.400 0.077 0.000 0.801 232 E CB -0.124 29.732 29.700 0.259 0.000 0.750 232 E HN 0.493 nan 8.360 nan 0.000 0.452 233 I N 1.109 121.530 120.570 -0.249 0.000 2.142 233 I HA -0.290 3.883 4.170 0.005 0.000 0.240 233 I C 2.365 178.347 176.117 -0.225 0.000 1.078 233 I CA 1.102 62.122 61.300 -0.466 0.000 1.343 233 I CB -0.280 37.378 38.000 -0.571 0.000 1.046 233 I HN 0.109 nan 8.210 nan 0.000 0.405 234 L N 0.195 121.331 121.223 -0.145 0.000 2.131 234 L HA -0.209 4.133 4.340 0.005 0.000 0.210 234 L C 2.409 179.234 176.870 -0.075 0.000 1.092 234 L CA 1.139 55.926 54.840 -0.088 0.000 0.759 234 L CB -0.570 41.454 42.059 -0.059 0.000 0.903 234 L HN 0.222 nan 8.230 nan 0.000 0.435 235 E N 0.361 120.525 120.200 -0.061 0.000 2.418 235 E HA -0.093 4.260 4.350 0.005 0.000 0.197 235 E C 1.602 178.163 176.600 -0.064 0.000 1.026 235 E CA 0.761 57.133 56.400 -0.048 0.000 0.862 235 E CB 0.059 29.750 29.700 -0.016 0.000 0.799 235 E HN 0.432 nan 8.360 nan 0.000 0.518 236 L N -0.257 120.921 121.223 -0.075 0.000 2.857 236 L HA 0.420 4.763 4.340 0.005 0.000 0.249 236 L C 0.363 177.159 176.870 -0.123 0.000 1.172 236 L CA -0.416 54.370 54.840 -0.090 0.000 0.980 236 L CB 0.214 42.261 42.059 -0.020 0.000 1.299 236 L HN -0.021 nan 8.230 nan 0.000 0.535 237 A N 0.376 123.127 122.820 -0.115 0.000 2.548 237 A HA 0.394 4.717 4.320 0.005 0.000 0.247 237 A C 1.350 178.843 177.584 -0.150 0.000 1.067 237 A CA 1.081 53.066 52.037 -0.086 0.000 0.757 237 A CB -0.196 18.765 19.000 -0.066 0.000 0.996 237 A HN 0.624 nan 8.150 nan 0.000 0.504 238 G N 0.657 109.417 108.800 -0.067 0.000 2.284 238 G HA2 -0.190 3.773 3.960 0.005 0.000 0.201 238 G HA3 -0.190 3.773 3.960 0.005 0.000 0.201 238 G C 0.653 175.484 174.900 -0.114 0.000 0.998 238 G CA 0.042 45.089 45.100 -0.087 0.000 0.651 238 G HN 1.438 nan 8.290 nan 0.000 0.489 239 C N 1.942 121.145 119.300 -0.161 0.000 2.679 239 C HA 0.408 4.870 4.460 0.005 0.000 0.417 239 C C 2.106 177.150 174.990 0.089 0.000 1.302 239 C CA 0.671 59.628 59.018 -0.101 0.000 1.973 239 C CB -0.078 27.632 27.740 -0.051 0.000 2.715 239 C HN 0.524 nan 8.230 nan 0.000 0.628 240 D N 1.913 122.438 120.400 0.208 0.000 2.126 240 D HA -0.100 4.543 4.640 0.005 0.000 0.190 240 D C 0.923 177.288 176.300 0.108 0.000 1.001 240 D CA 1.691 55.790 54.000 0.165 0.000 0.841 240 D CB 0.047 40.938 40.800 0.151 0.000 0.949 240 D HN 0.667 nan 8.370 nan 0.000 0.446 241 R N -1.269 119.289 120.500 0.098 0.000 2.764 241 R HA 0.707 5.050 4.340 0.005 0.000 0.270 241 R C -0.974 175.375 176.300 0.083 0.000 1.014 241 R CA -0.735 55.413 56.100 0.081 0.000 0.904 241 R CB 2.040 32.391 30.300 0.084 0.000 1.236 241 R HN -0.094 nan 8.270 nan 0.000 0.466 242 L N 0.496 121.764 121.223 0.075 0.000 2.505 242 L HA 0.346 4.689 4.340 0.005 0.000 0.266 242 L C -0.769 176.163 176.870 0.104 0.000 0.954 242 L CA -0.634 54.273 54.840 0.112 0.000 0.852 242 L CB 2.563 44.633 42.059 0.018 0.000 1.282 242 L HN 0.573 nan 8.230 nan 0.000 0.403 243 T N 4.482 119.131 114.554 0.159 0.000 2.749 243 T HA 0.729 5.081 4.350 0.005 0.000 0.287 243 T C -0.545 174.256 174.700 0.168 0.000 0.970 243 T CA -0.134 62.029 62.100 0.105 0.000 0.980 243 T CB 0.118 69.019 68.868 0.055 0.000 0.924 243 T HN 0.337 nan 8.240 nan 0.000 0.456 244 I N 3.872 124.491 120.570 0.081 0.000 2.509 244 I HA 0.588 4.761 4.170 0.005 0.000 0.293 244 I C 0.575 176.700 176.117 0.013 0.000 1.020 244 I CA -1.363 59.978 61.300 0.068 0.000 1.088 244 I CB 1.902 39.857 38.000 -0.075 0.000 1.267 244 I HN 0.675 nan 8.210 nan 0.000 0.430 245 A N 6.554 129.395 122.820 0.034 0.000 2.445 245 A HA 0.344 4.667 4.320 0.005 0.000 0.242 245 A C -1.771 175.787 177.584 -0.044 0.000 1.075 245 A CA -0.894 51.149 52.037 0.010 0.000 0.777 245 A CB -0.223 18.794 19.000 0.028 0.000 1.013 245 A HN 0.596 nan 8.150 nan 0.000 0.493 246 P HA -0.229 nan 4.420 nan 0.000 0.216 246 P C 1.660 178.926 177.300 -0.058 0.000 1.153 246 P CA 2.469 65.554 63.100 -0.026 0.000 0.858 246 P CB 0.113 31.872 31.700 0.099 0.000 0.789 247 A N -0.864 121.948 122.820 -0.013 0.000 1.908 247 A HA -0.180 4.143 4.320 0.005 0.000 0.218 247 A C 2.169 179.726 177.584 -0.045 0.000 1.181 247 A CA 1.567 53.599 52.037 -0.007 0.000 0.627 247 A CB -1.599 17.407 19.000 0.011 0.000 0.818 247 A HN 0.148 nan 8.150 nan 0.000 0.445 248 L N -1.319 119.863 121.223 -0.068 0.000 2.240 248 L HA -0.051 4.292 4.340 0.005 0.000 0.211 248 L C 2.314 179.079 176.870 -0.174 0.000 1.106 248 L CA 0.122 54.907 54.840 -0.091 0.000 0.793 248 L CB -0.360 41.659 42.059 -0.067 0.000 0.927 248 L HN 0.263 nan 8.230 nan 0.000 0.446 249 L N 0.433 121.482 121.223 -0.289 0.000 2.083 249 L HA -0.212 4.131 4.340 0.005 0.000 0.209 249 L C 2.551 179.149 176.870 -0.453 0.000 1.083 249 L CA 1.706 56.230 54.840 -0.526 0.000 0.752 249 L CB -0.811 40.632 42.059 -1.027 0.000 0.899 249 L HN 0.200 nan 8.230 nan 0.000 0.433 250 K N -0.368 119.866 120.400 -0.276 0.000 2.026 250 K HA -0.203 4.119 4.320 0.005 0.000 0.208 250 K C 1.941 178.535 176.600 -0.010 0.000 1.048 250 K CA 1.641 57.927 56.287 -0.002 0.000 0.929 250 K CB -0.041 32.508 32.500 0.081 0.000 0.713 250 K HN 0.357 nan 8.250 nan 0.000 0.439 251 E N 0.571 120.747 120.200 -0.042 0.000 2.085 251 E HA -0.202 4.150 4.350 0.005 0.000 0.194 251 E C 2.112 178.689 176.600 -0.037 0.000 0.994 251 E CA 1.304 57.686 56.400 -0.030 0.000 0.801 251 E CB -0.072 29.607 29.700 -0.035 0.000 0.743 251 E HN 0.317 nan 8.360 nan 0.000 0.453 252 L N 0.252 121.432 121.223 -0.071 0.000 2.056 252 L HA -0.149 4.194 4.340 0.005 0.000 0.207 252 L C 2.495 179.347 176.870 -0.030 0.000 1.078 252 L CA 0.973 55.774 54.840 -0.065 0.000 0.749 252 L CB -0.361 41.635 42.059 -0.106 0.000 0.901 252 L HN 0.134 nan 8.230 nan 0.000 0.433 253 A N -0.543 122.272 122.820 -0.009 0.000 2.119 253 A HA -0.126 4.197 4.320 0.005 0.000 0.217 253 A C 1.916 179.522 177.584 0.038 0.000 1.153 253 A CA 1.084 53.147 52.037 0.043 0.000 0.692 253 A CB -0.255 18.826 19.000 0.135 0.000 0.799 253 A HN 0.478 nan 8.150 nan 0.000 0.458 254 E N 0.275 120.491 120.200 0.026 0.000 2.481 254 E HA 0.059 4.412 4.350 0.005 0.000 0.198 254 E C -0.009 176.597 176.600 0.010 0.000 1.027 254 E CA 0.272 56.685 56.400 0.022 0.000 0.900 254 E CB 0.293 30.008 29.700 0.024 0.000 0.993 254 E HN 0.601 nan 8.360 nan 0.000 0.482 255 S N 0.942 116.643 115.700 0.003 0.000 2.451 255 S HA 0.339 4.811 4.470 0.005 0.000 0.301 255 S C -0.075 174.525 174.600 -0.000 0.000 1.116 255 S CA -0.956 57.244 58.200 -0.001 0.000 1.093 255 S CB 2.166 65.362 63.200 -0.008 0.000 1.017 255 S HN -0.112 nan 8.310 nan 0.000 0.482 256 E N 1.080 121.281 120.200 0.001 0.000 2.283 256 E HA 0.642 4.995 4.350 0.005 0.000 0.267 256 E C 0.361 176.962 176.600 0.002 0.000 1.045 256 E CA 0.027 56.428 56.400 0.002 0.000 0.884 256 E CB 1.338 31.039 29.700 0.003 0.000 1.106 256 E HN 1.276 nan 8.360 nan 0.000 0.408 257 G N 0.280 109.082 108.800 0.003 0.000 3.438 257 G HA2 0.184 4.146 3.960 0.005 0.000 0.684 257 G HA3 0.184 4.146 3.960 0.005 0.000 0.684 257 G C -0.210 174.697 174.900 0.011 0.000 1.192 257 G CA -0.459 44.645 45.100 0.006 0.000 1.013 257 G HN 0.604 nan 8.290 nan 0.000 0.530 258 A N 2.240 125.070 122.820 0.016 0.000 2.448 258 A HA 0.776 5.099 4.320 0.005 0.000 0.239 258 A C 1.070 178.685 177.584 0.051 0.000 1.080 258 A CA 0.583 52.639 52.037 0.030 0.000 0.779 258 A CB 0.223 19.242 19.000 0.032 0.000 1.026 258 A HN 2.162 nan 8.150 nan 0.000 0.499 259 I N -1.958 118.670 120.570 0.096 0.000 3.023 259 I HA 0.757 4.930 4.170 0.005 0.000 0.312 259 I C -0.230 175.985 176.117 0.163 0.000 1.056 259 I CA -1.002 60.360 61.300 0.103 0.000 1.033 259 I CB 2.078 40.133 38.000 0.093 0.000 1.233 259 I HN 0.814 nan 8.210 nan 0.000 0.462 260 E N 2.252 122.472 120.200 0.034 0.000 2.207 260 E HA 0.406 4.759 4.350 0.005 0.000 0.270 260 E C -0.842 175.550 176.600 -0.348 0.000 0.927 260 E CA -1.038 55.307 56.400 -0.093 0.000 0.799 260 E CB 1.991 31.649 29.700 -0.071 0.000 1.172 260 E HN 0.610 nan 8.360 nan 0.000 0.404 261 R N 1.660 121.715 120.500 -0.742 0.000 2.522 261 R HA 0.021 4.364 4.340 0.005 0.000 0.284 261 R C 0.288 176.374 176.300 -0.358 0.000 1.032 261 R CA 0.052 55.670 56.100 -0.803 0.000 1.049 261 R CB 0.526 30.299 30.300 -0.879 0.000 0.956 261 R HN 0.554 nan 8.270 nan 0.000 0.422 262 K N 3.769 124.006 120.400 -0.272 0.000 2.306 262 K HA 0.160 4.483 4.320 0.005 0.000 0.200 262 K C 0.330 176.836 176.600 -0.156 0.000 1.083 262 K CA 0.550 56.734 56.287 -0.171 0.000 0.959 262 K CB 0.335 32.754 32.500 -0.135 0.000 0.994 262 K HN 0.506 nan 8.250 nan 0.000 0.492 263 L N 2.375 123.461 121.223 -0.228 0.000 2.260 263 L HA 0.234 4.576 4.340 0.005 0.000 0.289 263 L C -0.457 176.314 176.870 -0.164 0.000 1.057 263 L CA -0.164 54.493 54.840 -0.306 0.000 0.811 263 L CB 1.323 42.946 42.059 -0.726 0.000 1.184 263 L HN -0.025 nan 8.230 nan 0.000 0.429 264 S N 2.051 117.806 115.700 0.092 0.000 2.547 264 S HA 0.476 4.949 4.470 0.005 0.000 0.270 264 S C -1.753 173.065 174.600 0.364 0.000 1.150 264 S CA -0.619 57.727 58.200 0.243 0.000 0.850 264 S CB 2.056 65.303 63.200 0.079 0.000 1.118 264 S HN 0.395 nan 8.310 nan 0.000 0.461 265 Y N 1.906 122.327 120.300 0.202 0.000 2.327 265 Y HA 0.450 5.003 4.550 0.005 0.000 0.325 265 Y C 0.823 176.753 175.900 0.050 0.000 0.999 265 Y CA -0.665 57.497 58.100 0.103 0.000 1.195 265 Y CB 1.312 39.797 38.460 0.042 0.000 1.132 265 Y HN 0.761 nan 8.280 nan 0.000 0.455 266 T N 0.719 114.946 114.554 -0.544 0.000 3.054 266 T HA 0.381 4.734 4.350 0.005 0.000 0.255 266 T C 0.914 175.288 174.700 -0.544 0.000 1.035 266 T CA 0.301 62.157 62.100 -0.406 0.000 0.941 266 T CB 0.000 68.746 68.868 -0.203 0.000 1.026 266 T HN 0.702 nan 8.240 nan 0.000 0.533 267 G N 0.673 108.834 108.800 -1.065 0.000 2.516 267 G HA2 0.509 4.472 3.960 0.005 0.000 0.276 267 G HA3 0.509 4.472 3.960 0.005 0.000 0.276 267 G C -0.581 174.140 174.900 -0.298 0.000 1.390 267 G CA -0.727 44.010 45.100 -0.606 0.000 1.050 267 G HN 0.468 nan 8.290 nan 0.000 0.519 268 E N -1.547 118.624 120.200 -0.049 0.000 2.250 268 E HA 0.390 4.743 4.350 0.005 0.000 0.269 268 E C -0.452 176.217 176.600 0.116 0.000 1.018 268 E CA -0.717 55.701 56.400 0.030 0.000 0.873 268 E CB 2.121 31.816 29.700 -0.007 0.000 1.134 268 E HN 0.112 nan 8.360 nan 0.000 0.403 269 V N 2.617 122.558 119.914 0.045 0.000 2.655 269 V HA 0.023 4.146 4.120 0.005 0.000 0.300 269 V C 0.219 176.249 176.094 -0.106 0.000 1.044 269 V CA 0.341 62.610 62.300 -0.051 0.000 1.095 269 V CB 0.378 32.151 31.823 -0.083 0.000 0.952 269 V HN 0.555 nan 8.190 nan 0.000 0.485 270 K N 2.754 123.020 120.400 -0.223 0.000 2.185 270 K HA 0.761 5.084 4.320 0.005 0.000 0.240 270 K C -0.037 176.481 176.600 -0.136 0.000 0.983 270 K CA -0.605 55.567 56.287 -0.192 0.000 0.873 270 K CB 1.505 33.837 32.500 -0.280 0.000 1.118 270 K HN 0.778 nan 8.250 nan 0.000 0.441 271 A N 1.746 124.539 122.820 -0.046 0.000 2.445 271 A HA 0.119 4.442 4.320 0.005 0.000 0.242 271 A C -0.210 177.422 177.584 0.081 0.000 1.075 271 A CA -0.008 52.025 52.037 -0.005 0.000 0.777 271 A CB 0.096 19.100 19.000 0.006 0.000 1.013 271 A HN 0.648 nan 8.150 nan 0.000 0.493 272 R N 2.002 122.514 120.500 0.020 0.000 2.441 272 R HA 0.411 4.754 4.340 0.005 0.000 0.284 272 R C -1.872 174.455 176.300 0.045 0.000 1.070 272 R CA -1.205 54.901 56.100 0.009 0.000 1.047 272 R CB 0.243 30.492 30.300 -0.085 0.000 1.016 272 R HN 0.707 nan 8.270 nan 0.000 0.477 273 P HA 0.192 nan 4.420 nan 0.000 0.289 273 P C -0.815 176.534 177.300 0.081 0.000 1.299 273 P CA -0.561 62.590 63.100 0.085 0.000 0.766 273 P CB 0.482 32.252 31.700 0.117 0.000 1.226 274 A N 0.443 123.311 122.820 0.079 0.000 2.366 274 A HA 0.205 4.528 4.320 0.005 0.000 0.249 274 A C 0.559 178.196 177.584 0.088 0.000 1.084 274 A CA -0.353 51.727 52.037 0.073 0.000 0.794 274 A CB -0.206 18.833 19.000 0.064 0.000 1.034 274 A HN 0.455 nan 8.150 nan 0.000 0.491 275 R N 0.228 120.778 120.500 0.084 0.000 2.543 275 R HA 0.224 4.567 4.340 0.005 0.000 0.277 275 R C -0.038 176.333 176.300 0.119 0.000 1.074 275 R CA -0.117 56.041 56.100 0.096 0.000 1.076 275 R CB 0.538 30.888 30.300 0.084 0.000 0.993 275 R HN 0.715 nan 8.270 nan 0.000 0.459 276 I N 2.301 122.959 120.570 0.148 0.000 2.588 276 I HA -0.010 4.162 4.170 0.005 0.000 0.283 276 I C 0.707 176.954 176.117 0.217 0.000 1.119 276 I CA 0.215 61.622 61.300 0.178 0.000 1.419 276 I CB 0.950 39.081 38.000 0.219 0.000 1.394 276 I HN 0.728 nan 8.210 nan 0.000 0.562 277 T N 1.881 116.517 114.554 0.137 0.000 2.881 277 T HA 0.190 4.543 4.350 0.005 0.000 0.278 277 T C 0.912 175.508 174.700 -0.173 0.000 0.982 277 T CA -0.454 61.688 62.100 0.069 0.000 0.989 277 T CB 1.411 70.291 68.868 0.021 0.000 1.058 277 T HN 0.772 nan 8.240 nan 0.000 0.529 278 E N 0.389 120.287 120.200 -0.504 0.000 2.085 278 E HA -0.162 4.191 4.350 0.005 0.000 0.194 278 E C 2.080 178.401 176.600 -0.465 0.000 0.994 278 E CA 1.468 57.172 56.400 -1.160 0.000 0.801 278 E CB -0.318 28.721 29.700 -1.102 0.000 0.743 278 E HN 0.662 nan 8.360 nan 0.000 0.453 279 S N 0.690 116.260 115.700 -0.218 0.000 2.356 279 S HA -0.176 4.297 4.470 0.005 0.000 0.223 279 S C 1.724 176.344 174.600 0.033 0.000 1.032 279 S CA 1.474 59.632 58.200 -0.069 0.000 1.005 279 S CB -0.263 62.911 63.200 -0.044 0.000 0.867 279 S HN 0.364 nan 8.310 nan 0.000 0.449 280 E N 0.234 120.460 120.200 0.042 0.000 2.106 280 E HA -0.126 4.226 4.350 0.005 0.000 0.192 280 E C 1.810 178.510 176.600 0.167 0.000 0.984 280 E CA 0.990 57.467 56.400 0.129 0.000 0.806 280 E CB -0.252 29.516 29.700 0.113 0.000 0.750 280 E HN 0.559 nan 8.360 nan 0.000 0.458 281 F N 1.758 121.687 119.950 -0.036 0.000 2.075 281 F HA -0.189 4.341 4.527 0.005 0.000 0.297 281 F C 1.941 177.757 175.800 0.026 0.000 1.113 281 F CA 1.361 59.361 58.000 0.001 0.000 1.218 281 F CB -0.179 38.773 39.000 -0.080 0.000 0.984 281 F HN -0.108 nan 8.300 nan 0.000 0.472 282 L N -0.560 120.671 121.223 0.013 0.000 2.046 282 L HA -0.263 4.080 4.340 0.005 0.000 0.208 282 L C 2.572 179.407 176.870 -0.059 0.000 1.077 282 L CA 1.596 56.407 54.840 -0.049 0.000 0.747 282 L CB -1.067 41.016 42.059 0.041 0.000 0.896 282 L HN 0.515 nan 8.230 nan 0.000 0.432 283 W N 1.318 122.563 121.300 -0.092 0.000 2.335 283 W HA -0.237 4.426 4.660 0.005 0.000 0.311 283 W C 2.313 178.777 176.519 -0.091 0.000 1.213 283 W CA 1.750 59.050 57.345 -0.075 0.000 1.274 283 W CB -0.201 29.229 29.460 -0.050 0.000 1.148 283 W HN 0.273 nan 8.180 nan 0.000 0.498 284 Q N -1.094 118.629 119.800 -0.129 0.000 2.079 284 Q HA -0.277 4.066 4.340 0.005 0.000 0.200 284 Q C 2.124 177.950 176.000 -0.289 0.000 0.974 284 Q CA 1.996 57.688 55.803 -0.185 0.000 0.840 284 Q CB -0.631 28.115 28.738 0.013 0.000 0.898 284 Q HN 0.392 nan 8.270 nan 0.000 0.430 285 H N 1.146 119.945 119.070 -0.453 0.000 2.321 285 H HA -0.038 4.521 4.556 0.005 0.000 0.300 285 H C 1.495 176.603 175.328 -0.368 0.000 1.087 285 H CA 1.591 57.365 56.048 -0.457 0.000 1.319 285 H CB 0.072 29.415 29.762 -0.699 0.000 1.379 285 H HN 0.148 nan 8.280 nan 0.000 0.501 286 N N 0.316 118.765 118.700 -0.418 0.000 2.571 286 N HA -0.096 4.646 4.740 0.005 0.000 0.189 286 N C 1.106 176.311 175.510 -0.510 0.000 1.154 286 N CA 0.340 53.130 53.050 -0.434 0.000 0.907 286 N CB 0.123 38.427 38.487 -0.306 0.000 0.977 286 N HN 0.545 nan 8.380 nan 0.000 0.449 287 Q N 0.325 119.785 119.800 -0.566 0.000 2.378 287 Q HA -0.017 4.326 4.340 0.005 0.000 0.205 287 Q C -0.114 175.672 176.000 -0.356 0.000 0.954 287 Q CA 0.536 56.040 55.803 -0.499 0.000 0.901 287 Q CB 0.076 28.532 28.738 -0.470 0.000 0.981 287 Q HN 0.229 nan 8.270 nan 0.000 0.483 288 D N 0.446 120.605 120.400 -0.401 0.000 2.443 288 D HA 0.134 4.777 4.640 0.005 0.000 0.221 288 D C -1.923 174.094 176.300 -0.470 0.000 1.097 288 D CA -2.153 51.614 54.000 -0.389 0.000 0.865 288 D CB 1.614 42.184 40.800 -0.385 0.000 1.034 288 D HN -0.111 nan 8.370 nan 0.000 0.511 289 P HA -0.168 nan 4.420 nan 0.000 0.215 289 P C 1.659 178.514 177.300 -0.742 0.000 1.153 289 P CA 0.825 63.680 63.100 -0.408 0.000 0.853 289 P CB 0.132 31.713 31.700 -0.198 0.000 0.788 290 M N -0.194 118.626 119.600 -1.300 0.000 2.086 290 M HA -0.115 4.367 4.480 0.005 0.000 0.261 290 M C 1.935 177.622 176.300 -1.023 0.000 1.067 290 M CA 2.337 56.499 55.300 -1.897 0.000 1.116 290 M CB -1.267 30.331 32.600 -1.669 0.000 1.348 290 M HN -0.101 nan 8.290 nan 0.000 0.407 291 A N -0.163 122.243 122.820 -0.689 0.000 1.902 291 A HA -0.105 4.218 4.320 0.005 0.000 0.217 291 A C 2.227 179.532 177.584 -0.466 0.000 1.181 291 A CA 1.971 53.712 52.037 -0.493 0.000 0.623 291 A CB -1.147 17.592 19.000 -0.434 0.000 0.818 291 A HN 0.415 nan 8.150 nan 0.000 0.443 292 V N 0.626 120.234 119.914 -0.509 0.000 2.255 292 V HA -0.276 3.847 4.120 0.005 0.000 0.247 292 V C 2.262 178.240 176.094 -0.193 0.000 1.051 292 V CA 2.436 64.564 62.300 -0.286 0.000 1.018 292 V CB -0.874 30.788 31.823 -0.270 0.000 0.641 292 V HN 0.513 nan 8.190 nan 0.000 0.445 293 D N -0.131 120.117 120.400 -0.254 0.000 2.078 293 D HA -0.128 4.515 4.640 0.005 0.000 0.193 293 D C 2.283 178.444 176.300 -0.231 0.000 0.990 293 D CA 1.083 54.990 54.000 -0.155 0.000 0.827 293 D CB -0.336 40.463 40.800 -0.001 0.000 0.975 293 D HN 0.240 nan 8.370 nan 0.000 0.451 294 K N 0.325 120.440 120.400 -0.475 0.000 2.097 294 K HA -0.094 4.229 4.320 0.005 0.000 0.206 294 K C 2.103 178.359 176.600 -0.573 0.000 1.049 294 K CA 0.229 56.087 56.287 -0.716 0.000 0.933 294 K CB -0.619 30.982 32.500 -1.499 0.000 0.717 294 K HN 0.161 nan 8.250 nan 0.000 0.442 295 L N 1.067 122.076 121.223 -0.355 0.000 1.994 295 L HA -0.080 4.263 4.340 0.005 0.000 0.208 295 L C 2.202 179.080 176.870 0.014 0.000 1.071 295 L CA 2.112 56.964 54.840 0.020 0.000 0.745 295 L CB -0.967 41.205 42.059 0.188 0.000 0.892 295 L HN 0.128 nan 8.230 nan 0.000 0.431 296 A N -0.818 122.017 122.820 0.026 0.000 1.902 296 A HA -0.272 4.051 4.320 0.005 0.000 0.217 296 A C 2.341 179.933 177.584 0.012 0.000 1.181 296 A CA 1.843 53.923 52.037 0.072 0.000 0.623 296 A CB -0.812 18.226 19.000 0.062 0.000 0.818 296 A HN 0.657 nan 8.150 nan 0.000 0.443 297 E N -0.516 119.653 120.200 -0.052 0.000 2.051 297 E HA -0.125 4.228 4.350 0.005 0.000 0.192 297 E C 2.092 178.627 176.600 -0.108 0.000 0.991 297 E CA 1.098 57.458 56.400 -0.067 0.000 0.799 297 E CB -0.463 29.186 29.700 -0.084 0.000 0.748 297 E HN 0.497 nan 8.360 nan 0.000 0.449 298 G N 1.286 109.994 108.800 -0.154 0.000 2.440 298 G HA2 -0.243 3.720 3.960 0.005 0.000 0.218 298 G HA3 -0.243 3.720 3.960 0.005 0.000 0.218 298 G C 1.603 176.311 174.900 -0.320 0.000 1.154 298 G CA 0.909 45.831 45.100 -0.297 0.000 0.767 298 G HN 0.264 nan 8.290 nan 0.000 0.552 299 I N -0.038 120.468 120.570 -0.106 0.000 2.252 299 I HA -0.132 4.041 4.170 0.005 0.000 0.245 299 I C 3.057 179.200 176.117 0.042 0.000 1.102 299 I CA 0.820 62.122 61.300 0.004 0.000 1.385 299 I CB -0.199 37.817 38.000 0.027 0.000 1.064 299 I HN 0.091 nan 8.210 nan 0.000 0.414 300 R N 0.935 121.450 120.500 0.025 0.000 2.083 300 R HA -0.182 4.161 4.340 0.005 0.000 0.237 300 R C 2.321 178.645 176.300 0.039 0.000 1.137 300 R CA 1.449 57.575 56.100 0.043 0.000 0.951 300 R CB -0.297 30.019 30.300 0.027 0.000 0.851 300 R HN 0.370 nan 8.270 nan 0.000 0.434 301 K N -0.274 120.114 120.400 -0.020 0.000 2.057 301 K HA -0.109 4.213 4.320 0.005 0.000 0.207 301 K C 1.953 178.637 176.600 0.139 0.000 1.049 301 K CA 1.232 57.521 56.287 0.004 0.000 0.931 301 K CB -0.163 32.286 32.500 -0.086 0.000 0.714 301 K HN 0.052 nan 8.250 nan 0.000 0.440 302 F N 1.059 121.040 119.950 0.052 0.000 2.234 302 F HA -0.076 4.455 4.527 0.006 0.000 0.299 302 F C 2.428 178.252 175.800 0.040 0.000 1.087 302 F CA 0.547 58.575 58.000 0.048 0.000 1.340 302 F CB -1.000 38.025 39.000 0.043 0.000 1.031 302 F HN 0.023 nan 8.300 nan 0.000 0.500 303 A N 0.207 123.163 122.820 0.227 0.000 1.898 303 A HA -0.106 4.217 4.320 0.005 0.000 0.216 303 A C 2.346 179.998 177.584 0.113 0.000 1.181 303 A CA 1.264 53.386 52.037 0.141 0.000 0.620 303 A CB -0.938 18.131 19.000 0.114 0.000 0.819 303 A HN 0.318 nan 8.150 nan 0.000 0.442 304 I N -0.028 120.608 120.570 0.110 0.000 2.226 304 I HA -0.231 3.942 4.170 0.005 0.000 0.245 304 I C 1.692 177.863 176.117 0.091 0.000 1.100 304 I CA 1.478 62.830 61.300 0.086 0.000 1.374 304 I CB -0.429 37.615 38.000 0.074 0.000 1.057 304 I HN 0.245 nan 8.210 nan 0.000 0.413 305 D N 0.169 120.642 120.400 0.123 0.000 2.178 305 D HA -0.212 4.431 4.640 0.005 0.000 0.202 305 D C 2.056 178.404 176.300 0.080 0.000 0.974 305 D CA 0.989 55.054 54.000 0.110 0.000 0.841 305 D CB -0.177 40.715 40.800 0.152 0.000 0.953 305 D HN 0.274 nan 8.370 nan 0.000 0.478 306 Q N 1.116 120.964 119.800 0.081 0.000 2.050 306 Q HA -0.142 4.201 4.340 0.005 0.000 0.202 306 Q C 1.767 177.795 176.000 0.047 0.000 0.980 306 Q CA 1.491 57.325 55.803 0.052 0.000 0.840 306 Q CB -0.082 28.688 28.738 0.054 0.000 0.898 306 Q HN 0.290 nan 8.270 nan 0.000 0.424 307 E N -0.239 119.993 120.200 0.054 0.000 2.110 307 E HA -0.171 4.181 4.350 0.005 0.000 0.193 307 E C 1.926 178.551 176.600 0.042 0.000 0.988 307 E CA 1.157 57.584 56.400 0.045 0.000 0.804 307 E CB 0.001 29.730 29.700 0.047 0.000 0.745 307 E HN 0.284 nan 8.360 nan 0.000 0.458 308 K N 0.529 120.956 120.400 0.046 0.000 2.147 308 K HA -0.095 4.227 4.320 0.005 0.000 0.205 308 K C 2.201 178.823 176.600 0.038 0.000 1.049 308 K CA 0.645 56.957 56.287 0.042 0.000 0.936 308 K CB -0.058 32.471 32.500 0.047 0.000 0.722 308 K HN 0.162 nan 8.250 nan 0.000 0.446 309 L N 1.270 122.516 121.223 0.038 0.000 2.072 309 L HA -0.178 4.165 4.340 0.005 0.000 0.205 309 L C 1.972 178.860 176.870 0.030 0.000 1.079 309 L CA 1.474 56.334 54.840 0.033 0.000 0.752 309 L CB -0.079 41.997 42.059 0.028 0.000 0.906 309 L HN 0.236 nan 8.230 nan 0.000 0.436 310 E N -0.418 119.800 120.200 0.030 0.000 2.110 310 E HA -0.248 4.105 4.350 0.005 0.000 0.193 310 E C 2.045 178.661 176.600 0.027 0.000 0.988 310 E CA 0.696 57.113 56.400 0.028 0.000 0.804 310 E CB 0.026 29.743 29.700 0.028 0.000 0.745 310 E HN 0.227 nan 8.360 nan 0.000 0.458 311 K N 1.195 121.611 120.400 0.028 0.000 2.009 311 K HA -0.155 4.168 4.320 0.005 0.000 0.210 311 K C 2.103 178.718 176.600 0.025 0.000 1.049 311 K CA 1.286 57.588 56.287 0.026 0.000 0.929 311 K CB -0.417 32.099 32.500 0.027 0.000 0.714 311 K HN 0.161 nan 8.250 nan 0.000 0.440 312 M N 0.391 120.008 119.600 0.027 0.000 2.082 312 M HA -0.210 4.272 4.480 0.005 0.000 0.258 312 M C 1.813 178.128 176.300 0.026 0.000 1.069 312 M CA 1.583 56.899 55.300 0.027 0.000 1.102 312 M CB -0.064 32.554 32.600 0.030 0.000 1.336 312 M HN 0.010 nan 8.290 nan 0.000 0.404 313 I N 0.395 120.981 120.570 0.027 0.000 2.286 313 I HA -0.164 4.009 4.170 0.005 0.000 0.248 313 I C 2.631 178.763 176.117 0.025 0.000 1.115 313 I CA 1.566 62.882 61.300 0.027 0.000 1.392 313 I CB -2.275 35.742 38.000 0.029 0.000 1.065 313 I HN 0.453 nan 8.210 nan 0.000 0.418 314 G N 0.967 109.781 108.800 0.023 0.000 2.440 314 G HA2 -0.229 3.734 3.960 0.005 0.000 0.218 314 G HA3 -0.229 3.734 3.960 0.005 0.000 0.218 314 G C 1.105 176.016 174.900 0.018 0.000 1.154 314 G CA 0.648 45.760 45.100 0.020 0.000 0.767 314 G HN 0.352 nan 8.290 nan 0.000 0.552 315 D N 0.100 120.512 120.400 0.019 0.000 2.371 315 D HA 0.060 4.703 4.640 0.005 0.000 0.234 315 D C 1.898 178.209 176.300 0.017 0.000 1.049 315 D CA 0.288 54.298 54.000 0.017 0.000 0.907 315 D CB 0.301 41.112 40.800 0.017 0.000 0.891 315 D HN 0.344 nan 8.370 nan 0.000 0.531 316 L N -0.466 120.768 121.223 0.019 0.000 2.731 316 L HA 0.221 4.563 4.340 0.005 0.000 0.240 316 L C 0.891 177.772 176.870 0.018 0.000 1.120 316 L CA 0.026 54.878 54.840 0.019 0.000 0.913 316 L CB 0.585 42.658 42.059 0.023 0.000 1.213 316 L HN -0.119 nan 8.230 nan 0.000 0.515 317 L N 0.000 121.233 121.223 0.016 0.000 2.949 317 L HA 0.000 4.343 4.340 0.005 0.000 0.249 317 L CA 0.000 54.847 54.840 0.012 0.000 0.813 317 L CB 0.000 42.066 42.059 0.012 0.000 0.961 317 L HN 0.000 nan 8.230 nan 0.000 0.502