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 1w5p_1_A DATA FIRST_RESID 6 DATA SEQUENCE ANRAYPYTRL RRNRRDDFSR RLVRENVLTV DDLILPVFVL DGVNQRESIP DATA SEQUENCE SMPGVERLSI DQLLIEAEEW VALGIPALAL FPVTPVEKKS LDAAEAYNPE DATA SEQUENCE GIAQRATRAL RERFPELGII TDVCLCEFTT HGQCGILDDD GYVLNDVSID DATA SEQUENCE VLVRQALSHA EAGAQVVAPS DMMDGRIGAI REALESAGHT NVRVMAYSAK DATA SEQUENCE YASAYYGPFR DAVXXXXXXX XXNKATYQMD PANSDEALHE VAADLAEGAD DATA SEQUENCE MVMVKPGMPY LDIVRRVKDE FRAPTFVYQV SGEYAMHMGA IQNGWLAESV DATA SEQUENCE ILESLTAFKR AGADGILTYF AKQAAEQLRR G 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 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.574 177.584 -0.017 0.000 1.274 6 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 6 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 7 N N -0.077 118.613 118.700 -0.017 0.000 2.725 7 N HA -0.167 4.573 4.740 -0.000 0.000 0.249 7 N C -0.105 175.389 175.510 -0.026 0.000 1.103 7 N CA 1.399 54.433 53.050 -0.026 0.000 0.707 7 N CB -0.954 37.507 38.487 -0.043 0.000 1.043 7 N HN 0.820 nan 8.380 nan 0.000 0.553 8 R N 0.465 120.963 120.500 -0.005 0.000 2.347 8 R HA 0.593 4.933 4.340 -0.000 0.000 0.304 8 R C -0.097 176.227 176.300 0.039 0.000 1.072 8 R CA 0.351 56.460 56.100 0.015 0.000 0.980 8 R CB 1.010 31.325 30.300 0.025 0.000 0.986 8 R HN 0.221 nan 8.270 nan 0.000 0.448 9 A N 3.108 125.967 122.820 0.064 0.000 2.486 9 A HA 0.254 4.574 4.320 -0.000 0.000 0.300 9 A C -1.471 176.230 177.584 0.195 0.000 1.048 9 A CA -0.780 51.327 52.037 0.116 0.000 0.696 9 A CB 0.892 19.942 19.000 0.084 0.000 1.278 9 A HN 0.741 nan 8.150 nan 0.000 0.405 10 Y N 4.115 124.462 120.300 0.080 0.000 2.597 10 Y HA 0.390 4.940 4.550 0.000 0.000 0.336 10 Y C -1.107 174.860 175.900 0.111 0.000 1.216 10 Y CA -0.444 57.702 58.100 0.077 0.000 1.463 10 Y CB 0.962 39.445 38.460 0.038 0.000 1.303 10 Y HN 0.527 nan 8.280 nan 0.000 0.576 11 P HA 0.023 nan 4.420 nan 0.000 0.261 11 P C 0.440 177.540 177.300 -0.333 0.000 1.268 11 P CA 0.556 63.139 63.100 -0.862 0.000 0.833 11 P CB 0.079 31.134 31.700 -1.075 0.000 1.231 12 Y N 1.136 121.329 120.300 -0.178 0.000 2.128 12 Y HA -0.091 4.459 4.550 -0.000 0.000 0.284 12 Y C 1.236 177.103 175.900 -0.056 0.000 1.154 12 Y CA 1.313 59.357 58.100 -0.093 0.000 1.149 12 Y CB -1.188 37.239 38.460 -0.055 0.000 0.976 12 Y HN -0.123 nan 8.280 nan 0.000 0.505 13 T N 2.612 117.254 114.554 0.145 0.000 2.743 13 T HA 0.432 4.782 4.350 -0.000 0.000 0.292 13 T C -0.265 174.500 174.700 0.108 0.000 0.972 13 T CA -0.623 61.538 62.100 0.100 0.000 0.967 13 T CB 0.430 69.357 68.868 0.097 0.000 0.926 13 T HN 0.050 nan 8.240 nan 0.000 0.459 14 R N 3.346 123.893 120.500 0.079 0.000 2.371 14 R HA 0.347 4.687 4.340 -0.000 0.000 0.312 14 R C 0.878 177.217 176.300 0.065 0.000 0.980 14 R CA -0.500 55.665 56.100 0.108 0.000 0.867 14 R CB 1.020 31.367 30.300 0.078 0.000 1.163 14 R HN 0.581 nan 8.270 nan 0.000 0.492 15 L N 2.006 123.266 121.223 0.061 0.000 2.456 15 L HA -0.082 4.258 4.340 -0.000 0.000 0.224 15 L C 1.944 178.821 176.870 0.011 0.000 1.148 15 L CA 1.158 56.015 54.840 0.027 0.000 0.825 15 L CB -0.225 41.846 42.059 0.020 0.000 0.937 15 L HN 0.439 nan 8.230 nan 0.000 0.450 16 R N -0.135 120.377 120.500 0.020 0.000 2.237 16 R HA -0.068 4.272 4.340 -0.000 0.000 0.219 16 R C 2.253 178.547 176.300 -0.009 0.000 1.080 16 R CA 0.538 56.640 56.100 0.004 0.000 0.995 16 R CB -0.123 30.186 30.300 0.014 0.000 0.875 16 R HN 0.417 nan 8.270 nan 0.000 0.462 17 R N 0.416 120.913 120.500 -0.004 0.000 2.066 17 R HA -0.049 4.291 4.340 -0.000 0.000 0.232 17 R C 1.653 177.922 176.300 -0.051 0.000 1.131 17 R CA 1.176 57.266 56.100 -0.016 0.000 0.955 17 R CB -0.308 29.990 30.300 -0.004 0.000 0.851 17 R HN 0.201 nan 8.270 nan 0.000 0.432 18 N N 0.931 119.596 118.700 -0.060 0.000 2.364 18 N HA -0.114 4.626 4.740 -0.000 0.000 0.183 18 N C 1.449 176.880 175.510 -0.132 0.000 1.022 18 N CA 0.990 53.974 53.050 -0.109 0.000 0.883 18 N CB -0.103 38.335 38.487 -0.083 0.000 0.965 18 N HN 0.262 nan 8.380 nan 0.000 0.438 19 R N 0.243 120.692 120.500 -0.085 0.000 2.307 19 R HA 0.078 4.418 4.340 -0.000 0.000 0.199 19 R C 1.794 178.048 176.300 -0.076 0.000 1.000 19 R CA 0.142 56.196 56.100 -0.077 0.000 1.023 19 R CB 0.073 30.346 30.300 -0.046 0.000 0.908 19 R HN 0.052 nan 8.270 nan 0.000 0.473 20 R N 1.283 121.736 120.500 -0.077 0.000 2.115 20 R HA -0.038 4.302 4.340 -0.000 0.000 0.230 20 R C -0.240 176.035 176.300 -0.040 0.000 1.111 20 R CA 1.341 57.415 56.100 -0.043 0.000 0.976 20 R CB 0.184 30.472 30.300 -0.021 0.000 0.870 20 R HN 0.054 nan 8.270 nan 0.000 0.445 21 D N -1.280 119.059 120.400 -0.102 0.000 2.671 21 D HA 0.049 4.689 4.640 -0.000 0.000 0.232 21 D C -0.374 175.847 176.300 -0.131 0.000 1.114 21 D CA -0.429 53.535 54.000 -0.061 0.000 0.858 21 D CB 1.708 42.541 40.800 0.056 0.000 1.544 21 D HN -0.067 nan 8.370 nan 0.000 0.471 22 D N 0.641 121.032 120.400 -0.016 0.000 2.133 22 D HA -0.223 4.417 4.640 -0.000 0.000 0.195 22 D C 1.910 178.190 176.300 -0.032 0.000 0.997 22 D CA 1.541 55.534 54.000 -0.012 0.000 0.840 22 D CB -0.088 40.736 40.800 0.041 0.000 0.947 22 D HN 0.476 nan 8.370 nan 0.000 0.452 23 F N 0.642 120.592 119.950 0.000 0.000 2.171 23 F HA -0.094 4.433 4.527 0.000 0.000 0.300 23 F C 2.333 178.133 175.800 0.001 0.000 1.090 23 F CA 1.620 59.620 58.000 0.000 0.000 1.293 23 F CB -1.160 37.841 39.000 0.001 0.000 1.013 23 F HN 0.021 nan 8.300 nan 0.000 0.486 24 S N 0.575 115.530 115.700 -1.242 0.000 2.414 24 S HA -0.026 4.444 4.470 -0.000 0.000 0.227 24 S C 1.981 176.370 174.600 -0.351 0.000 1.022 24 S CA 0.449 58.132 58.200 -0.863 0.000 0.958 24 S CB -0.679 61.955 63.200 -0.945 0.000 0.797 24 S HN 0.494 nan 8.310 nan 0.000 0.493 25 R N 1.227 121.564 120.500 -0.272 0.000 2.096 25 R HA 0.095 4.435 4.340 -0.000 0.000 0.235 25 R C 2.736 178.982 176.300 -0.089 0.000 1.127 25 R CA 1.300 57.316 56.100 -0.140 0.000 0.968 25 R CB -0.277 29.962 30.300 -0.102 0.000 0.861 25 R HN 0.441 nan 8.270 nan 0.000 0.440 26 R N 0.533 120.990 120.500 -0.071 0.000 2.081 26 R HA -0.072 4.268 4.340 -0.000 0.000 0.235 26 R C 2.363 178.656 176.300 -0.013 0.000 1.131 26 R CA 1.150 57.238 56.100 -0.021 0.000 0.960 26 R CB -0.335 29.976 30.300 0.018 0.000 0.856 26 R HN 0.197 nan 8.270 nan 0.000 0.436 27 L N 0.534 121.747 121.223 -0.018 0.000 2.093 27 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 27 L C 2.210 179.071 176.870 -0.015 0.000 1.085 27 L CA 0.923 55.765 54.840 0.004 0.000 0.755 27 L CB -0.224 41.851 42.059 0.026 0.000 0.904 27 L HN 0.169 nan 8.230 nan 0.000 0.435 28 V N -3.024 116.866 119.914 -0.040 0.000 3.649 28 V HA 0.088 4.208 4.120 -0.000 0.000 0.275 28 V C 1.244 177.321 176.094 -0.029 0.000 1.281 28 V CA -0.330 61.950 62.300 -0.034 0.000 1.143 28 V CB -0.611 31.184 31.823 -0.046 0.000 0.892 28 V HN 0.249 nan 8.190 nan 0.000 0.441 29 R N 1.440 121.923 120.500 -0.028 0.000 2.480 29 R HA 0.043 4.383 4.340 -0.000 0.000 0.303 29 R C 0.956 177.245 176.300 -0.017 0.000 0.985 29 R CA 0.541 56.626 56.100 -0.024 0.000 1.051 29 R CB 0.345 30.632 30.300 -0.021 0.000 0.935 29 R HN 0.587 nan 8.270 nan 0.000 0.410 30 E N 2.463 122.652 120.200 -0.018 0.000 2.299 30 E HA 0.008 4.358 4.350 -0.000 0.000 0.193 30 E C -0.145 176.448 176.600 -0.013 0.000 0.998 30 E CA 0.486 56.877 56.400 -0.015 0.000 0.851 30 E CB 0.259 29.949 29.700 -0.015 0.000 0.795 30 E HN 0.555 nan 8.360 nan 0.000 0.492 31 N N 0.083 118.774 118.700 -0.014 0.000 2.329 31 N HA 0.321 5.061 4.740 -0.000 0.000 0.282 31 N C -1.766 173.738 175.510 -0.011 0.000 1.198 31 N CA -0.363 52.680 53.050 -0.012 0.000 0.790 31 N CB 3.080 41.559 38.487 -0.013 0.000 1.579 31 N HN -0.150 nan 8.380 nan 0.000 0.475 32 V N 1.516 121.425 119.914 -0.009 0.000 2.789 32 V HA 0.520 4.640 4.120 -0.000 0.000 0.311 32 V C -1.225 174.866 176.094 -0.004 0.000 1.073 32 V CA -0.745 61.551 62.300 -0.007 0.000 0.921 32 V CB 2.315 34.136 31.823 -0.004 0.000 1.009 32 V HN 0.535 nan 8.190 nan 0.000 0.426 33 L N 5.908 127.130 121.223 -0.002 0.000 2.307 33 L HA 0.879 5.219 4.340 -0.000 0.000 0.282 33 L C 0.176 177.048 176.870 0.002 0.000 1.051 33 L CA 0.844 55.686 54.840 0.003 0.000 0.804 33 L CB 1.752 43.816 42.059 0.008 0.000 1.197 33 L HN 0.988 nan 8.230 nan 0.000 0.431 34 T N 0.788 115.343 114.554 0.001 0.000 2.901 34 T HA 0.382 4.732 4.350 -0.000 0.000 0.293 34 T C 0.909 175.611 174.700 0.003 0.000 1.084 34 T CA -0.486 61.616 62.100 0.003 0.000 1.008 34 T CB 1.195 70.064 68.868 0.002 0.000 1.170 34 T HN 0.231 nan 8.240 nan 0.000 0.509 35 V N 1.192 121.109 119.914 0.006 0.000 2.594 35 V HA -0.110 4.010 4.120 -0.000 0.000 0.253 35 V C 2.041 178.134 176.094 -0.002 0.000 1.069 35 V CA 2.206 64.508 62.300 0.005 0.000 1.082 35 V CB -1.010 30.819 31.823 0.011 0.000 0.680 35 V HN 0.914 nan 8.190 nan 0.000 0.469 36 D N 0.072 120.472 120.400 0.001 0.000 2.309 36 D HA -0.130 4.510 4.640 -0.000 0.000 0.212 36 D C 1.476 177.775 176.300 -0.001 0.000 0.968 36 D CA 0.928 54.929 54.000 0.002 0.000 0.882 36 D CB -0.210 40.592 40.800 0.004 0.000 0.918 36 D HN 0.455 nan 8.370 nan 0.000 0.503 37 D N -0.238 120.155 120.400 -0.011 0.000 2.340 37 D HA 0.056 4.696 4.640 -0.000 0.000 0.220 37 D C 0.319 176.604 176.300 -0.024 0.000 1.039 37 D CA 0.165 54.150 54.000 -0.025 0.000 0.866 37 D CB 0.422 41.205 40.800 -0.029 0.000 0.913 37 D HN 0.253 nan 8.370 nan 0.000 0.523 38 L N 1.052 122.260 121.223 -0.026 0.000 2.295 38 L HA 0.472 4.812 4.340 -0.000 0.000 0.285 38 L C -0.072 176.745 176.870 -0.088 0.000 1.035 38 L CA -0.561 54.246 54.840 -0.056 0.000 0.806 38 L CB 1.983 44.012 42.059 -0.049 0.000 1.214 38 L HN -0.317 nan 8.230 nan 0.000 0.426 39 I N 3.891 124.375 120.570 -0.143 0.000 2.436 39 I HA 0.286 4.456 4.170 -0.000 0.000 0.289 39 I C -0.827 175.105 176.117 -0.309 0.000 1.010 39 I CA -0.660 60.516 61.300 -0.207 0.000 1.098 39 I CB 2.385 40.261 38.000 -0.207 0.000 1.266 39 I HN 0.350 nan 8.210 nan 0.000 0.434 40 L N 9.925 130.932 121.223 -0.359 0.000 2.257 40 L HA 0.613 4.953 4.340 -0.000 0.000 0.290 40 L C -2.529 174.056 176.870 -0.474 0.000 1.044 40 L CA -1.755 52.797 54.840 -0.480 0.000 0.810 40 L CB 0.697 42.352 42.059 -0.673 0.000 1.193 40 L HN 0.233 nan 8.230 nan 0.000 0.425 41 P HA 0.350 nan 4.420 nan 0.000 0.284 41 P C -1.408 175.710 177.300 -0.305 0.000 1.253 41 P CA -0.293 62.604 63.100 -0.340 0.000 0.800 41 P CB 1.514 32.915 31.700 -0.498 0.000 0.961 42 V N 3.204 122.997 119.914 -0.202 0.000 2.709 42 V HA 0.417 4.537 4.120 -0.000 0.000 0.308 42 V C -0.518 175.463 176.094 -0.188 0.000 1.062 42 V CA -0.513 61.685 62.300 -0.171 0.000 0.901 42 V CB 1.552 33.347 31.823 -0.047 0.000 1.003 42 V HN 0.286 nan 8.190 nan 0.000 0.425 43 F N 2.718 122.771 119.950 0.173 0.000 2.411 43 F HA 0.642 5.169 4.527 0.000 0.000 0.350 43 F C 0.197 176.048 175.800 0.085 0.000 1.114 43 F CA -0.696 57.373 58.000 0.115 0.000 1.135 43 F CB 1.614 40.611 39.000 -0.005 0.000 1.120 43 F HN 0.163 nan 8.300 nan 0.000 0.495 44 V N 5.305 125.361 119.914 0.236 0.000 2.448 44 V HA 0.424 4.544 4.120 -0.000 0.000 0.295 44 V C -0.013 176.149 176.094 0.113 0.000 1.025 44 V CA -0.855 61.534 62.300 0.148 0.000 0.859 44 V CB 1.528 33.415 31.823 0.107 0.000 0.988 44 V HN 0.572 nan 8.190 nan 0.000 0.431 45 L N 2.577 123.852 121.223 0.086 0.000 2.375 45 L HA 0.565 4.905 4.340 -0.000 0.000 0.268 45 L C 0.281 177.178 176.870 0.045 0.000 1.058 45 L CA -0.542 54.330 54.840 0.053 0.000 0.803 45 L CB 1.230 43.313 42.059 0.040 0.000 1.212 45 L HN 0.551 nan 8.230 nan 0.000 0.451 46 D N -0.083 120.337 120.400 0.032 0.000 2.377 46 D HA 0.511 5.151 4.640 -0.000 0.000 0.245 46 D C 0.341 176.654 176.300 0.022 0.000 1.196 46 D CA 1.117 55.134 54.000 0.029 0.000 0.962 46 D CB 1.379 42.192 40.800 0.023 0.000 1.127 46 D HN 0.714 nan 8.370 nan 0.000 0.471 47 G N -0.898 107.914 108.800 0.019 0.000 2.627 47 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.214 47 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.214 47 G C -1.196 173.714 174.900 0.016 0.000 1.331 47 G CA -0.223 44.886 45.100 0.015 0.000 0.891 47 G HN 0.662 nan 8.290 nan 0.000 0.539 48 V N 0.366 120.287 119.914 0.012 0.000 2.789 48 V HA 0.641 4.761 4.120 -0.000 0.000 0.311 48 V C 0.680 176.780 176.094 0.009 0.000 1.073 48 V CA 0.207 62.513 62.300 0.011 0.000 0.921 48 V CB 1.601 33.428 31.823 0.007 0.000 1.009 48 V HN 1.424 nan 8.190 nan 0.000 0.426 49 N N 1.790 120.496 118.700 0.010 0.000 2.735 49 N HA -0.166 4.574 4.740 -0.000 0.000 0.248 49 N C -0.417 175.099 175.510 0.010 0.000 1.083 49 N CA 0.279 53.334 53.050 0.008 0.000 0.703 49 N CB -0.468 38.022 38.487 0.005 0.000 1.005 49 N HN 0.674 nan 8.380 nan 0.000 0.550 50 Q N 0.786 120.595 119.800 0.015 0.000 2.293 50 Q HA 0.517 4.857 4.340 -0.000 0.000 0.261 50 Q C -0.058 175.956 176.000 0.024 0.000 0.960 50 Q CA -0.054 55.758 55.803 0.016 0.000 0.882 50 Q CB 1.906 30.653 28.738 0.016 0.000 1.275 50 Q HN 0.266 nan 8.270 nan 0.000 0.445 51 R N 1.511 122.024 120.500 0.021 0.000 2.510 51 R HA 0.414 4.754 4.340 -0.000 0.000 0.287 51 R C -0.884 175.426 176.300 0.018 0.000 1.084 51 R CA -0.409 55.708 56.100 0.029 0.000 0.934 51 R CB 1.997 32.314 30.300 0.029 0.000 1.201 51 R HN 0.510 nan 8.270 nan 0.000 0.431 52 E N 1.396 121.607 120.200 0.017 0.000 2.218 52 E HA 0.266 4.616 4.350 -0.000 0.000 0.263 52 E C -0.841 175.755 176.600 -0.006 0.000 0.879 52 E CA -0.532 55.865 56.400 -0.004 0.000 0.762 52 E CB 2.370 32.055 29.700 -0.025 0.000 1.166 52 E HN 0.344 nan 8.360 nan 0.000 0.415 53 S N 2.328 118.023 115.700 -0.007 0.000 2.572 53 S HA 0.219 4.689 4.470 -0.000 0.000 0.279 53 S C 0.244 174.819 174.600 -0.042 0.000 1.341 53 S CA -0.135 58.059 58.200 -0.010 0.000 1.043 53 S CB 0.283 63.483 63.200 -0.000 0.000 0.887 53 S HN 0.349 nan 8.310 nan 0.000 0.516 54 I N 4.554 125.092 120.570 -0.053 0.000 2.328 54 I HA 0.241 4.411 4.170 -0.000 0.000 0.287 54 I C -1.719 174.363 176.117 -0.058 0.000 1.012 54 I CA -2.209 59.033 61.300 -0.096 0.000 1.195 54 I CB 1.623 39.526 38.000 -0.163 0.000 1.350 54 I HN 0.434 nan 8.210 nan 0.000 0.464 55 P HA -0.164 nan 4.420 nan 0.000 0.216 55 P C 1.256 178.543 177.300 -0.021 0.000 1.150 55 P CA 1.210 64.291 63.100 -0.031 0.000 0.837 55 P CB 0.147 31.826 31.700 -0.035 0.000 0.786 56 S N -2.699 112.981 115.700 -0.034 0.000 2.631 56 S HA 0.200 4.670 4.470 -0.000 0.000 0.217 56 S C 0.809 175.420 174.600 0.020 0.000 0.958 56 S CA 0.008 58.201 58.200 -0.011 0.000 0.920 56 S CB -0.727 62.460 63.200 -0.022 0.000 0.776 56 S HN 0.031 nan 8.310 nan 0.000 0.517 57 M N 1.993 121.605 119.600 0.019 0.000 2.067 57 M HA 0.372 4.852 4.480 -0.000 0.000 0.214 57 M C -3.121 173.280 176.300 0.169 0.000 0.891 57 M CA -1.722 53.647 55.300 0.115 0.000 0.697 57 M CB 1.759 34.314 32.600 -0.076 0.000 1.616 57 M HN -0.170 nan 8.290 nan 0.000 0.354 58 P HA 0.092 nan 4.420 nan 0.000 0.261 58 P C 1.034 178.461 177.300 0.211 0.000 1.183 58 P CA 1.370 64.548 63.100 0.129 0.000 0.761 58 P CB 0.581 32.321 31.700 0.067 0.000 0.785 59 G N 1.402 110.290 108.800 0.147 0.000 2.213 59 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.236 59 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.236 59 G C -0.054 174.922 174.900 0.127 0.000 0.991 59 G CA -0.188 45.010 45.100 0.164 0.000 0.629 59 G HN 0.529 nan 8.290 nan 0.000 0.517 60 V N 1.147 121.101 119.914 0.066 0.000 2.472 60 V HA 0.650 4.770 4.120 -0.000 0.000 0.290 60 V C 0.083 176.206 176.094 0.048 0.000 1.037 60 V CA -0.518 61.788 62.300 0.009 0.000 0.908 60 V CB 1.686 33.417 31.823 -0.153 0.000 0.985 60 V HN 0.361 nan 8.190 nan 0.000 0.454 61 E N 3.330 123.591 120.200 0.101 0.000 2.222 61 E HA 0.499 4.849 4.350 -0.000 0.000 0.267 61 E C -0.903 175.787 176.600 0.151 0.000 0.884 61 E CA -0.944 55.514 56.400 0.098 0.000 0.764 61 E CB 2.369 32.129 29.700 0.100 0.000 1.169 61 E HN 0.554 nan 8.360 nan 0.000 0.413 62 R N 2.178 122.743 120.500 0.108 0.000 2.491 62 R HA 0.363 4.703 4.340 -0.000 0.000 0.283 62 R C -0.358 176.010 176.300 0.113 0.000 1.072 62 R CA 0.043 56.226 56.100 0.138 0.000 1.048 62 R CB 0.367 30.697 30.300 0.050 0.000 0.983 62 R HN 0.313 nan 8.270 nan 0.000 0.450 63 L N 1.797 123.101 121.223 0.135 0.000 2.410 63 L HA 0.312 4.652 4.340 -0.000 0.000 0.270 63 L C 0.290 177.214 176.870 0.089 0.000 0.983 63 L CA -0.892 54.013 54.840 0.108 0.000 0.822 63 L CB 2.179 44.320 42.059 0.137 0.000 1.285 63 L HN 0.770 nan 8.230 nan 0.000 0.409 64 S N 1.693 117.430 115.700 0.061 0.000 2.596 64 S HA 0.282 4.752 4.470 -0.000 0.000 0.260 64 S C 1.192 175.825 174.600 0.054 0.000 1.336 64 S CA -0.539 57.692 58.200 0.051 0.000 0.993 64 S CB 1.004 64.224 63.200 0.034 0.000 0.923 64 S HN 0.543 nan 8.310 nan 0.000 0.567 65 I N 1.428 122.027 120.570 0.048 0.000 2.286 65 I HA -0.194 3.976 4.170 -0.000 0.000 0.248 65 I C 2.422 178.563 176.117 0.040 0.000 1.115 65 I CA 1.660 62.990 61.300 0.051 0.000 1.392 65 I CB -0.581 37.444 38.000 0.042 0.000 1.065 65 I HN 0.836 nan 8.210 nan 0.000 0.418 66 D N 0.527 120.943 120.400 0.026 0.000 2.144 66 D HA -0.245 4.395 4.640 -0.000 0.000 0.199 66 D C 1.837 178.143 176.300 0.010 0.000 0.984 66 D CA 1.245 55.254 54.000 0.015 0.000 0.834 66 D CB -0.462 40.342 40.800 0.008 0.000 0.955 66 D HN 0.340 nan 8.370 nan 0.000 0.465 67 Q N 0.115 119.924 119.800 0.014 0.000 2.123 67 Q HA -0.000 4.340 4.340 -0.000 0.000 0.199 67 Q C 2.498 178.486 176.000 -0.019 0.000 0.966 67 Q CA 0.275 56.078 55.803 -0.000 0.000 0.845 67 Q CB -0.621 28.127 28.738 0.016 0.000 0.907 67 Q HN 0.345 nan 8.270 nan 0.000 0.439 68 L N 0.616 121.854 121.223 0.025 0.000 2.042 68 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 68 L C 2.098 178.956 176.870 -0.021 0.000 1.076 68 L CA 1.525 56.388 54.840 0.038 0.000 0.749 68 L CB -0.612 41.521 42.059 0.123 0.000 0.893 68 L HN 0.144 nan 8.230 nan 0.000 0.432 69 L N -1.097 120.153 121.223 0.045 0.000 2.046 69 L HA -0.245 4.095 4.340 -0.000 0.000 0.208 69 L C 2.495 179.407 176.870 0.070 0.000 1.077 69 L CA 1.522 56.438 54.840 0.128 0.000 0.747 69 L CB -0.473 41.637 42.059 0.085 0.000 0.896 69 L HN 0.303 nan 8.230 nan 0.000 0.432 70 I N -0.605 119.945 120.570 -0.033 0.000 2.142 70 I HA -0.242 3.928 4.170 -0.000 0.000 0.240 70 I C 2.565 178.544 176.117 -0.230 0.000 1.078 70 I CA 1.108 62.360 61.300 -0.080 0.000 1.343 70 I CB -0.265 37.694 38.000 -0.068 0.000 1.046 70 I HN 0.231 nan 8.210 nan 0.000 0.405 71 E N 0.838 120.799 120.200 -0.398 0.000 2.150 71 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 71 E C 2.262 178.029 176.600 -1.387 0.000 0.985 71 E CA 1.256 57.178 56.400 -0.796 0.000 0.814 71 E CB -0.298 28.906 29.700 -0.827 0.000 0.752 71 E HN 0.494 nan 8.360 nan 0.000 0.466 72 A N 1.185 123.363 122.820 -1.070 0.000 2.067 72 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 72 A C 2.072 179.238 177.584 -0.696 0.000 1.158 72 A CA 1.429 52.968 52.037 -0.831 0.000 0.661 72 A CB -0.415 18.339 19.000 -0.409 0.000 0.801 72 A HN 0.270 nan 8.150 nan 0.000 0.452 73 E N 0.060 120.030 120.200 -0.382 0.000 2.110 73 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 73 E C 1.719 178.214 176.600 -0.175 0.000 0.988 73 E CA 1.520 57.838 56.400 -0.136 0.000 0.804 73 E CB -0.059 29.675 29.700 0.057 0.000 0.745 73 E HN 0.795 nan 8.360 nan 0.000 0.458 74 E N -0.660 119.386 120.200 -0.256 0.000 2.170 74 E HA -0.109 4.241 4.350 -0.000 0.000 0.191 74 E C 1.790 178.373 176.600 -0.029 0.000 0.981 74 E CA 0.450 56.765 56.400 -0.141 0.000 0.830 74 E CB -0.110 29.501 29.700 -0.148 0.000 0.775 74 E HN 0.396 nan 8.360 nan 0.000 0.470 75 W N 0.784 122.016 121.300 -0.114 0.000 2.358 75 W HA -0.117 4.543 4.660 -0.000 0.000 0.303 75 W C 2.129 178.561 176.519 -0.146 0.000 1.208 75 W CA 0.394 57.665 57.345 -0.123 0.000 1.274 75 W CB -1.178 28.193 29.460 -0.148 0.000 1.138 75 W HN -0.042 nan 8.180 nan 0.000 0.515 76 V N 0.957 120.856 119.914 -0.026 0.000 2.358 76 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 76 V C 2.560 178.648 176.094 -0.010 0.000 1.047 76 V CA 2.216 64.469 62.300 -0.079 0.000 1.035 76 V CB -1.495 30.181 31.823 -0.244 0.000 0.658 76 V HN 0.133 nan 8.190 nan 0.000 0.452 77 A N -0.470 122.346 122.820 -0.005 0.000 2.015 77 A HA -0.094 4.226 4.320 -0.000 0.000 0.219 77 A C 2.112 179.715 177.584 0.032 0.000 1.163 77 A CA 1.406 53.454 52.037 0.019 0.000 0.646 77 A CB -0.469 18.540 19.000 0.015 0.000 0.806 77 A HN 0.531 nan 8.150 nan 0.000 0.448 78 L N -1.440 119.813 121.223 0.049 0.000 2.478 78 L HA 0.120 4.460 4.340 -0.000 0.000 0.223 78 L C 1.750 178.645 176.870 0.042 0.000 1.140 78 L CA 0.653 55.527 54.840 0.057 0.000 0.842 78 L CB -0.176 41.936 42.059 0.089 0.000 0.953 78 L HN 0.587 nan 8.230 nan 0.000 0.452 79 G N 0.432 109.252 108.800 0.034 0.000 2.141 79 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.242 79 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.242 79 G C 0.272 175.179 174.900 0.013 0.000 0.982 79 G CA -0.361 44.752 45.100 0.022 0.000 0.662 79 G HN 0.250 nan 8.290 nan 0.000 0.527 80 I N 2.025 122.603 120.570 0.014 0.000 2.662 80 I HA 0.082 4.252 4.170 -0.000 0.000 0.285 80 I C 0.065 176.167 176.117 -0.025 0.000 1.161 80 I CA -1.220 60.070 61.300 -0.017 0.000 1.415 80 I CB 0.995 38.970 38.000 -0.042 0.000 1.385 80 I HN -0.012 nan 8.210 nan 0.000 0.552 81 P HA -0.003 nan 4.420 nan 0.000 0.219 81 P C 0.009 177.284 177.300 -0.042 0.000 1.150 81 P CA 0.837 63.923 63.100 -0.024 0.000 0.814 81 P CB 0.406 32.100 31.700 -0.010 0.000 0.787 82 A N -0.953 121.822 122.820 -0.075 0.000 2.594 82 A HA 0.660 4.980 4.320 -0.000 0.000 0.295 82 A C -1.384 176.108 177.584 -0.154 0.000 1.071 82 A CA -0.674 51.303 52.037 -0.099 0.000 0.685 82 A CB 0.669 19.604 19.000 -0.108 0.000 1.285 82 A HN -0.037 nan 8.150 nan 0.000 0.405 83 L N 0.680 121.810 121.223 -0.154 0.000 2.334 83 L HA 0.811 5.151 4.340 -0.000 0.000 0.273 83 L C 0.347 177.084 176.870 -0.222 0.000 1.013 83 L CA -0.853 53.861 54.840 -0.209 0.000 0.816 83 L CB 2.003 43.972 42.059 -0.151 0.000 1.278 83 L HN 0.852 nan 8.230 nan 0.000 0.431 84 A N 3.652 126.312 122.820 -0.266 0.000 2.273 84 A HA 0.714 5.034 4.320 -0.000 0.000 0.315 84 A C -0.654 176.672 177.584 -0.429 0.000 1.256 84 A CA -0.469 51.373 52.037 -0.326 0.000 0.851 84 A CB 0.578 19.430 19.000 -0.247 0.000 1.172 84 A HN 0.644 nan 8.150 nan 0.000 0.508 85 L N 2.182 123.093 121.223 -0.520 0.000 2.292 85 L HA 0.510 4.850 4.340 -0.000 0.000 0.284 85 L C -1.201 175.252 176.870 -0.694 0.000 1.065 85 L CA -0.167 54.422 54.840 -0.419 0.000 0.806 85 L CB 0.880 42.788 42.059 -0.251 0.000 1.175 85 L HN 0.659 nan 8.230 nan 0.000 0.431 86 F N 4.005 123.946 119.950 -0.015 0.000 2.513 86 F HA 0.369 4.896 4.527 0.000 0.000 0.358 86 F C -2.053 173.825 175.800 0.130 0.000 1.118 86 F CA -2.276 55.782 58.000 0.097 0.000 1.037 86 F CB 1.187 40.272 39.000 0.141 0.000 1.276 86 F HN 0.257 nan 8.300 nan 0.000 0.446 87 P HA 0.115 nan 4.420 nan 0.000 0.271 87 P C -0.527 176.837 177.300 0.107 0.000 1.218 87 P CA -0.132 63.060 63.100 0.154 0.000 0.780 87 P CB 1.969 33.763 31.700 0.157 0.000 0.901 88 V N 3.206 123.157 119.914 0.062 0.000 2.277 88 V HA 0.138 4.258 4.120 -0.000 0.000 0.269 88 V C 0.635 176.699 176.094 -0.051 0.000 1.036 88 V CA -0.170 62.116 62.300 -0.024 0.000 0.821 88 V CB 0.380 32.187 31.823 -0.027 0.000 1.052 88 V HN 0.526 nan 8.190 nan 0.000 0.462 89 T N 7.923 122.403 114.554 -0.123 0.000 2.851 89 T HA 0.242 4.592 4.350 -0.000 0.000 0.298 89 T C -2.244 172.415 174.700 -0.068 0.000 0.977 89 T CA -0.685 61.355 62.100 -0.101 0.000 1.126 89 T CB 0.922 69.644 68.868 -0.243 0.000 0.916 89 T HN 0.392 nan 8.240 nan 0.000 0.529 90 P HA 0.055 nan 4.420 nan 0.000 0.265 90 P C 0.959 178.240 177.300 -0.031 0.000 1.193 90 P CA -0.128 62.958 63.100 -0.024 0.000 0.765 90 P CB 0.468 32.165 31.700 -0.005 0.000 0.823 91 V N 3.264 123.157 119.914 -0.036 0.000 2.490 91 V HA -0.219 3.901 4.120 -0.000 0.000 0.250 91 V C 2.200 178.280 176.094 -0.024 0.000 1.061 91 V CA 2.086 64.363 62.300 -0.038 0.000 1.064 91 V CB -1.030 30.772 31.823 -0.037 0.000 0.670 91 V HN 0.698 nan 8.190 nan 0.000 0.461 92 E N 0.691 120.882 120.200 -0.016 0.000 2.409 92 E HA -0.234 4.116 4.350 -0.000 0.000 0.198 92 E C 1.627 178.225 176.600 -0.003 0.000 1.024 92 E CA 1.069 57.464 56.400 -0.009 0.000 0.861 92 E CB -0.243 29.454 29.700 -0.006 0.000 0.788 92 E HN 0.546 nan 8.360 nan 0.000 0.521 93 K N 0.680 121.081 120.400 0.002 0.000 2.374 93 K HA 0.137 4.457 4.320 -0.000 0.000 0.196 93 K C 0.317 176.933 176.600 0.028 0.000 1.023 93 K CA -0.064 56.233 56.287 0.017 0.000 1.103 93 K CB 0.476 32.998 32.500 0.037 0.000 0.848 93 K HN -0.002 nan 8.250 nan 0.000 0.528 94 K N 1.464 121.868 120.400 0.006 0.000 2.237 94 K HA 0.143 4.463 4.320 -0.000 0.000 0.270 94 K C 0.106 176.700 176.600 -0.011 0.000 1.015 94 K CA -0.127 56.157 56.287 -0.004 0.000 0.949 94 K CB 1.301 33.773 32.500 -0.047 0.000 0.976 94 K HN 0.017 nan 8.250 nan 0.000 0.472 95 S N 1.022 116.713 115.700 -0.016 0.000 2.656 95 S HA 0.279 4.749 4.470 -0.000 0.000 0.273 95 S C 0.648 175.240 174.600 -0.014 0.000 1.168 95 S CA -1.003 57.190 58.200 -0.011 0.000 0.817 95 S CB 0.567 63.764 63.200 -0.006 0.000 1.146 95 S HN 0.514 nan 8.310 nan 0.000 0.475 96 L N 0.878 122.116 121.223 0.025 0.000 2.083 96 L HA -0.062 4.278 4.340 -0.000 0.000 0.209 96 L C 1.917 178.829 176.870 0.070 0.000 1.083 96 L CA 2.174 57.058 54.840 0.073 0.000 0.752 96 L CB -0.582 41.527 42.059 0.083 0.000 0.899 96 L HN 0.931 nan 8.230 nan 0.000 0.433 97 D N -0.521 119.905 120.400 0.042 0.000 2.340 97 D HA 0.015 4.655 4.640 -0.000 0.000 0.220 97 D C 1.129 177.447 176.300 0.029 0.000 1.039 97 D CA 0.679 54.708 54.000 0.047 0.000 0.866 97 D CB 0.095 40.926 40.800 0.051 0.000 0.913 97 D HN 0.138 nan 8.370 nan 0.000 0.523 98 A N -0.440 122.381 122.820 0.001 0.000 2.826 98 A HA -0.189 4.131 4.320 -0.000 0.000 0.274 98 A C 1.881 179.350 177.584 -0.191 0.000 1.443 98 A CA 1.234 53.263 52.037 -0.015 0.000 0.833 98 A CB -2.222 16.800 19.000 0.036 0.000 1.023 98 A HN 0.837 nan 8.150 nan 0.000 0.600 99 A N -0.777 121.888 122.820 -0.259 0.000 2.019 99 A HA 0.020 4.340 4.320 -0.000 0.000 0.219 99 A C 1.671 178.711 177.584 -0.907 0.000 1.164 99 A CA 2.099 53.721 52.037 -0.692 0.000 0.644 99 A CB -0.295 18.496 19.000 -0.348 0.000 0.805 99 A HN 1.006 nan 8.150 nan 0.000 0.449 100 E N 0.473 120.403 120.200 -0.451 0.000 2.267 100 E HA -0.080 4.270 4.350 -0.000 0.000 0.197 100 E C 1.862 178.052 176.600 -0.684 0.000 0.998 100 E CA 1.192 57.381 56.400 -0.352 0.000 0.830 100 E CB -0.469 29.242 29.700 0.017 0.000 0.751 100 E HN 0.515 nan 8.360 nan 0.000 0.491 101 A N 0.073 122.253 122.820 -1.067 0.000 1.948 101 A HA -0.202 4.118 4.320 -0.000 0.000 0.220 101 A C 1.619 178.835 177.584 -0.613 0.000 1.177 101 A CA 1.811 53.050 52.037 -1.330 0.000 0.636 101 A CB -0.819 17.688 19.000 -0.822 0.000 0.815 101 A HN 0.595 nan 8.150 nan 0.000 0.449 102 Y N -2.400 117.690 120.300 -0.350 0.000 2.612 102 Y HA 0.432 4.982 4.550 -0.000 0.000 0.250 102 Y C 0.164 175.982 175.900 -0.137 0.000 1.175 102 Y CA -1.438 56.524 58.100 -0.229 0.000 1.205 102 Y CB -0.956 37.388 38.460 -0.193 0.000 1.201 102 Y HN 0.146 nan 8.280 nan 0.000 0.532 103 N N 3.805 122.394 118.700 -0.185 0.000 2.452 103 N HA 0.063 4.803 4.740 -0.000 0.000 0.266 103 N C -1.901 173.607 175.510 -0.003 0.000 1.209 103 N CA -1.983 51.020 53.050 -0.077 0.000 0.929 103 N CB 1.335 39.753 38.487 -0.117 0.000 1.063 103 N HN 0.068 nan 8.380 nan 0.000 0.472 104 P HA -0.058 nan 4.420 nan 0.000 0.225 104 P C 0.061 177.378 177.300 0.028 0.000 1.148 104 P CA 1.108 64.229 63.100 0.035 0.000 0.779 104 P CB 0.364 32.085 31.700 0.035 0.000 0.780 105 E N -0.707 119.504 120.200 0.019 0.000 2.465 105 E HA 0.201 4.551 4.350 -0.000 0.000 0.195 105 E C 1.133 177.748 176.600 0.024 0.000 1.028 105 E CA -0.078 56.334 56.400 0.019 0.000 0.899 105 E CB -0.116 29.593 29.700 0.014 0.000 1.032 105 E HN 0.118 nan 8.360 nan 0.000 0.468 106 G N 0.902 109.717 108.800 0.026 0.000 2.636 106 G HA2 0.144 4.104 3.960 -0.000 0.000 0.246 106 G HA3 0.144 4.104 3.960 -0.000 0.000 0.246 106 G C 1.273 176.216 174.900 0.071 0.000 1.216 106 G CA -0.537 44.595 45.100 0.054 0.000 0.854 106 G HN 0.059 nan 8.290 nan 0.000 0.572 107 I N 1.279 121.908 120.570 0.098 0.000 2.118 107 I HA -0.333 3.837 4.170 -0.000 0.000 0.241 107 I C 3.137 179.293 176.117 0.064 0.000 1.070 107 I CA 1.929 63.279 61.300 0.083 0.000 1.327 107 I CB -0.297 37.761 38.000 0.095 0.000 1.034 107 I HN 0.546 nan 8.210 nan 0.000 0.405 108 A N -0.049 122.820 122.820 0.082 0.000 1.902 108 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 108 A C 2.190 179.747 177.584 -0.045 0.000 1.181 108 A CA 1.800 53.832 52.037 -0.007 0.000 0.623 108 A CB -0.580 18.399 19.000 -0.034 0.000 0.818 108 A HN 0.427 nan 8.150 nan 0.000 0.443 109 Q N -0.464 119.346 119.800 0.017 0.000 2.079 109 Q HA -0.060 4.280 4.340 -0.000 0.000 0.200 109 Q C 2.274 178.283 176.000 0.014 0.000 0.974 109 Q CA 1.671 57.490 55.803 0.026 0.000 0.840 109 Q CB -0.217 28.559 28.738 0.064 0.000 0.898 109 Q HN 0.657 nan 8.270 nan 0.000 0.430 110 R N -0.124 120.389 120.500 0.022 0.000 2.075 110 R HA -0.012 4.328 4.340 -0.000 0.000 0.232 110 R C 2.232 178.542 176.300 0.017 0.000 1.126 110 R CA 1.124 57.236 56.100 0.020 0.000 0.963 110 R CB -0.433 29.883 30.300 0.025 0.000 0.858 110 R HN 0.249 nan 8.270 nan 0.000 0.435 111 A N 0.545 123.375 122.820 0.016 0.000 1.902 111 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 111 A C 2.174 179.765 177.584 0.012 0.000 1.181 111 A CA 1.910 53.959 52.037 0.021 0.000 0.623 111 A CB -0.843 18.169 19.000 0.021 0.000 0.818 111 A HN 0.258 nan 8.150 nan 0.000 0.443 112 T N -0.190 114.353 114.554 -0.018 0.000 2.652 112 T HA -0.174 4.176 4.350 -0.000 0.000 0.267 112 T C 2.070 176.770 174.700 -0.000 0.000 1.039 112 T CA 1.559 63.643 62.100 -0.026 0.000 1.153 112 T CB -0.287 68.541 68.868 -0.067 0.000 0.863 112 T HN 0.474 nan 8.240 nan 0.000 0.428 113 R N 0.870 121.371 120.500 0.002 0.000 2.096 113 R HA -0.071 4.269 4.340 -0.000 0.000 0.240 113 R C 2.798 179.102 176.300 0.007 0.000 1.139 113 R CA 1.497 57.601 56.100 0.006 0.000 0.952 113 R CB -0.609 29.695 30.300 0.007 0.000 0.854 113 R HN 0.406 nan 8.270 nan 0.000 0.436 114 A N 1.044 123.871 122.820 0.012 0.000 1.898 114 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 114 A C 2.229 179.826 177.584 0.022 0.000 1.181 114 A CA 1.061 53.104 52.037 0.009 0.000 0.620 114 A CB -0.435 18.576 19.000 0.018 0.000 0.819 114 A HN 0.167 nan 8.150 nan 0.000 0.442 115 L N -1.033 120.231 121.223 0.069 0.000 2.109 115 L HA -0.112 4.228 4.340 -0.000 0.000 0.207 115 L C 2.759 179.701 176.870 0.121 0.000 1.086 115 L CA 0.718 55.651 54.840 0.154 0.000 0.760 115 L CB -0.367 41.794 42.059 0.171 0.000 0.910 115 L HN 0.224 nan 8.230 nan 0.000 0.437 116 R N 0.048 120.584 120.500 0.060 0.000 2.096 116 R HA -0.182 4.158 4.340 -0.000 0.000 0.235 116 R C 2.017 178.325 176.300 0.014 0.000 1.127 116 R CA 1.233 57.358 56.100 0.042 0.000 0.968 116 R CB -0.495 29.818 30.300 0.021 0.000 0.861 116 R HN 0.504 nan 8.270 nan 0.000 0.440 117 E N 0.422 120.613 120.200 -0.015 0.000 2.072 117 E HA -0.192 4.158 4.350 -0.000 0.000 0.190 117 E C 2.003 178.535 176.600 -0.113 0.000 0.982 117 E CA 0.895 57.265 56.400 -0.050 0.000 0.803 117 E CB 0.101 29.770 29.700 -0.051 0.000 0.755 117 E HN -0.018 nan 8.360 nan 0.000 0.453 118 R N -0.429 119.955 120.500 -0.194 0.000 2.075 118 R HA -0.001 4.339 4.340 -0.000 0.000 0.226 118 R C -0.033 175.871 176.300 -0.659 0.000 1.114 118 R CA 1.094 56.900 56.100 -0.490 0.000 0.972 118 R CB 0.032 29.909 30.300 -0.705 0.000 0.869 118 R HN 0.058 nan 8.270 nan 0.000 0.437 119 F N 0.080 120.032 119.950 0.003 0.000 2.550 119 F HA 0.418 4.945 4.527 -0.000 0.000 0.348 119 F C -1.894 173.910 175.800 0.008 0.000 1.219 119 F CA -2.608 55.397 58.000 0.008 0.000 1.203 119 F CB 1.910 40.921 39.000 0.019 0.000 1.436 119 F HN -0.032 nan 8.300 nan 0.000 0.541 120 P HA -0.144 nan 4.420 nan 0.000 0.221 120 P C 1.193 178.538 177.300 0.076 0.000 1.145 120 P CA 1.320 64.463 63.100 0.072 0.000 0.795 120 P CB 0.384 32.105 31.700 0.036 0.000 0.775 121 E N -1.174 119.083 120.200 0.096 0.000 2.474 121 E HA 0.056 4.406 4.350 -0.000 0.000 0.194 121 E C 0.544 177.180 176.600 0.060 0.000 1.041 121 E CA -0.144 56.296 56.400 0.067 0.000 0.874 121 E CB -0.173 29.564 29.700 0.061 0.000 0.914 121 E HN 0.216 nan 8.360 nan 0.000 0.498 122 L N 1.304 122.578 121.223 0.085 0.000 2.331 122 L HA 0.313 4.653 4.340 -0.000 0.000 0.278 122 L C 0.454 177.338 176.870 0.024 0.000 1.106 122 L CA -0.096 54.772 54.840 0.047 0.000 0.824 122 L CB 1.118 43.209 42.059 0.054 0.000 1.142 122 L HN -0.073 nan 8.230 nan 0.000 0.443 123 G N 6.343 115.137 108.800 -0.010 0.000 2.378 123 G HA2 0.436 4.396 3.960 -0.000 0.000 0.255 123 G HA3 0.436 4.396 3.960 -0.000 0.000 0.255 123 G C -0.490 174.378 174.900 -0.053 0.000 1.270 123 G CA -0.494 44.585 45.100 -0.035 0.000 0.876 123 G HN 0.525 nan 8.290 nan 0.000 0.521 124 I N 3.027 123.562 120.570 -0.059 0.000 2.389 124 I HA 0.332 4.502 4.170 -0.000 0.000 0.288 124 I C -0.140 175.903 176.117 -0.122 0.000 0.999 124 I CA -0.795 60.454 61.300 -0.086 0.000 1.129 124 I CB 1.568 39.532 38.000 -0.061 0.000 1.288 124 I HN 0.309 nan 8.210 nan 0.000 0.444 125 I N 5.981 126.451 120.570 -0.166 0.000 2.354 125 I HA 0.218 4.388 4.170 -0.000 0.000 0.286 125 I C 0.695 176.669 176.117 -0.238 0.000 1.007 125 I CA -0.384 60.806 61.300 -0.184 0.000 1.167 125 I CB 1.682 39.560 38.000 -0.203 0.000 1.320 125 I HN 0.585 nan 8.210 nan 0.000 0.458 126 T N 0.503 114.926 114.554 -0.218 0.000 2.902 126 T HA 0.321 4.671 4.350 -0.000 0.000 0.280 126 T C -0.438 174.160 174.700 -0.169 0.000 0.992 126 T CA -0.778 61.136 62.100 -0.309 0.000 1.015 126 T CB 1.954 70.488 68.868 -0.557 0.000 1.044 126 T HN 0.425 nan 8.240 nan 0.000 0.520 127 D N 0.797 121.099 120.400 -0.164 0.000 2.329 127 D HA 0.368 5.008 4.640 -0.000 0.000 0.232 127 D C -0.846 175.570 176.300 0.194 0.000 1.088 127 D CA -0.548 53.450 54.000 -0.003 0.000 0.835 127 D CB 0.843 41.615 40.800 -0.047 0.000 1.078 127 D HN 0.393 nan 8.370 nan 0.000 0.495 128 V N 5.027 125.031 119.914 0.149 0.000 2.320 128 V HA 0.405 4.525 4.120 -0.000 0.000 0.265 128 V C -0.106 176.024 176.094 0.060 0.000 1.048 128 V CA -0.404 61.964 62.300 0.113 0.000 0.865 128 V CB 0.333 32.185 31.823 0.048 0.000 1.043 128 V HN 0.780 nan 8.190 nan 0.000 0.474 129 C N 4.785 124.151 119.300 0.110 0.000 3.289 129 C HA 0.386 4.846 4.460 -0.000 0.000 0.354 129 C C 0.665 175.778 174.990 0.206 0.000 1.201 129 C CA -0.558 58.516 59.018 0.093 0.000 1.199 129 C CB 1.353 29.120 27.740 0.046 0.000 1.511 129 C HN 0.807 nan 8.230 nan 0.000 0.506 130 L N 2.860 124.174 121.223 0.152 0.000 2.607 130 L HA 0.103 4.443 4.340 -0.000 0.000 0.228 130 L C 2.199 179.189 176.870 0.199 0.000 1.123 130 L CA 0.615 55.594 54.840 0.230 0.000 0.890 130 L CB -0.457 41.665 42.059 0.104 0.000 1.103 130 L HN 0.943 nan 8.230 nan 0.000 0.468 131 C N -1.621 117.745 119.300 0.110 0.000 2.432 131 C HA -0.056 4.404 4.460 -0.000 0.000 0.280 131 C C 2.178 177.130 174.990 -0.064 0.000 1.353 131 C CA 0.091 59.128 59.018 0.032 0.000 1.766 131 C CB -0.654 27.112 27.740 0.044 0.000 1.924 131 C HN 0.409 nan 8.230 nan 0.000 0.509 132 E N 0.100 120.187 120.200 -0.188 0.000 2.482 132 E HA 0.144 4.494 4.350 -0.000 0.000 0.196 132 E C 1.159 177.288 176.600 -0.785 0.000 1.047 132 E CA 0.698 56.772 56.400 -0.545 0.000 0.869 132 E CB -0.231 28.944 29.700 -0.876 0.000 0.836 132 E HN 0.806 nan 8.360 nan 0.000 0.520 133 F N -1.293 118.633 119.950 -0.040 0.000 2.746 133 F HA 0.178 4.705 4.527 0.000 0.000 0.313 133 F C 0.814 176.539 175.800 -0.125 0.000 1.095 133 F CA -0.146 57.811 58.000 -0.072 0.000 1.224 133 F CB 0.045 39.004 39.000 -0.069 0.000 1.060 133 F HN -0.214 nan 8.300 nan 0.000 0.584 134 T N -2.092 112.416 114.554 -0.076 0.000 2.909 134 T HA 0.238 4.588 4.350 -0.000 0.000 0.289 134 T C 1.381 175.889 174.700 -0.319 0.000 1.005 134 T CA 0.095 62.010 62.100 -0.307 0.000 1.084 134 T CB 1.583 70.036 68.868 -0.692 0.000 0.975 134 T HN 0.218 nan 8.240 nan 0.000 0.509 135 T N -0.897 113.484 114.554 -0.287 0.000 2.867 135 T HA -0.197 4.153 4.350 -0.000 0.000 0.268 135 T C 1.601 176.237 174.700 -0.107 0.000 1.057 135 T CA 1.342 63.361 62.100 -0.135 0.000 1.136 135 T CB -0.777 68.071 68.868 -0.033 0.000 0.874 135 T HN 0.936 nan 8.240 nan 0.000 0.466 136 H N 0.302 119.381 119.070 0.016 0.000 2.553 136 H HA 0.383 4.939 4.556 -0.000 0.000 0.265 136 H C 1.998 177.340 175.328 0.023 0.000 0.964 136 H CA 0.283 56.342 56.048 0.019 0.000 1.156 136 H CB -0.470 29.305 29.762 0.021 0.000 1.411 136 H HN 0.535 nan 8.280 nan 0.000 0.558 137 G N 1.276 110.026 108.800 -0.083 0.000 2.168 137 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.263 137 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.263 137 G C 0.209 175.185 174.900 0.126 0.000 0.977 137 G CA 0.315 45.421 45.100 0.010 0.000 0.659 137 G HN 0.423 nan 8.290 nan 0.000 0.533 138 Q N -0.803 119.188 119.800 0.317 0.000 2.368 138 Q HA 0.365 4.705 4.340 -0.000 0.000 0.237 138 Q C 1.561 177.657 176.000 0.160 0.000 0.987 138 Q CA 0.122 56.102 55.803 0.293 0.000 0.896 138 Q CB 0.794 29.700 28.738 0.281 0.000 1.241 138 Q HN 0.317 nan 8.270 nan 0.000 0.485 139 C N 0.714 120.068 119.300 0.090 0.000 2.472 139 C HA 0.170 4.630 4.460 -0.000 0.000 0.278 139 C C 1.194 176.122 174.990 -0.103 0.000 1.447 139 C CA 0.429 59.439 59.018 -0.015 0.000 1.773 139 C CB -0.860 26.888 27.740 0.014 0.000 1.793 139 C HN 0.774 nan 8.230 nan 0.000 0.544 140 G N -0.787 107.926 108.800 -0.145 0.000 3.022 140 G HA2 0.605 4.565 3.960 -0.000 0.000 0.284 140 G HA3 0.605 4.565 3.960 -0.000 0.000 0.284 140 G C -0.910 174.004 174.900 0.024 0.000 1.375 140 G CA -0.390 44.647 45.100 -0.105 0.000 0.902 140 G HN -0.069 nan 8.290 nan 0.000 0.538 141 I N 1.110 121.678 120.570 -0.005 0.000 2.474 141 I HA 0.274 4.444 4.170 -0.000 0.000 0.287 141 I C 0.311 176.400 176.117 -0.047 0.000 1.048 141 I CA -0.214 61.112 61.300 0.042 0.000 1.383 141 I CB 0.873 38.887 38.000 0.024 0.000 1.412 141 I HN 0.191 nan 8.210 nan 0.000 0.531 142 L N 5.314 126.491 121.223 -0.078 0.000 2.350 142 L HA 0.234 4.574 4.340 -0.000 0.000 0.275 142 L C 0.388 177.231 176.870 -0.046 0.000 1.099 142 L CA -0.846 53.907 54.840 -0.144 0.000 0.808 142 L CB 0.973 42.855 42.059 -0.295 0.000 1.149 142 L HN 0.602 nan 8.230 nan 0.000 0.442 143 D N 0.116 120.513 120.400 -0.005 0.000 2.478 143 D HA 0.021 4.661 4.640 -0.000 0.000 0.269 143 D C 0.275 176.588 176.300 0.021 0.000 1.232 143 D CA -0.493 53.525 54.000 0.031 0.000 1.059 143 D CB 0.610 41.458 40.800 0.080 0.000 1.104 143 D HN 0.355 nan 8.370 nan 0.000 0.566 144 D N -1.192 119.223 120.400 0.025 0.000 2.350 144 D HA -0.052 4.588 4.640 -0.000 0.000 0.216 144 D C 0.364 176.676 176.300 0.019 0.000 0.968 144 D CA 0.678 54.688 54.000 0.017 0.000 0.894 144 D CB -0.067 40.742 40.800 0.016 0.000 0.909 144 D HN 0.367 nan 8.370 nan 0.000 0.520 145 D N -0.718 119.702 120.400 0.034 0.000 2.339 145 D HA 0.145 4.785 4.640 -0.000 0.000 0.217 145 D C 1.430 177.761 176.300 0.052 0.000 1.050 145 D CA 0.373 54.396 54.000 0.038 0.000 0.856 145 D CB 0.629 41.451 40.800 0.037 0.000 0.922 145 D HN 0.210 nan 8.370 nan 0.000 0.518 146 G N 1.261 110.083 108.800 0.037 0.000 2.136 146 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.242 146 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.242 146 G C -0.080 174.850 174.900 0.049 0.000 0.989 146 G CA -0.015 45.088 45.100 0.005 0.000 0.682 146 G HN 0.413 nan 8.290 nan 0.000 0.522 147 Y N 0.739 121.015 120.300 -0.039 0.000 2.308 147 Y HA 0.540 5.090 4.550 -0.000 0.000 0.329 147 Y C 0.561 176.434 175.900 -0.045 0.000 1.111 147 Y CA -0.946 57.143 58.100 -0.019 0.000 1.179 147 Y CB 1.521 39.978 38.460 -0.006 0.000 1.201 147 Y HN 0.172 nan 8.280 nan 0.000 0.483 148 V N 8.415 127.886 119.914 -0.739 0.000 2.397 148 V HA 0.027 4.147 4.120 -0.000 0.000 0.262 148 V C 0.241 175.903 176.094 -0.721 0.000 1.047 148 V CA -0.269 61.646 62.300 -0.642 0.000 1.003 148 V CB -0.540 30.897 31.823 -0.644 0.000 1.037 148 V HN 0.629 nan 8.190 nan 0.000 0.480 149 L N 4.427 125.468 121.223 -0.303 0.000 2.455 149 L HA 0.090 4.430 4.340 -0.000 0.000 0.272 149 L C 1.536 178.329 176.870 -0.127 0.000 1.174 149 L CA 0.240 55.017 54.840 -0.106 0.000 0.869 149 L CB 0.104 42.151 42.059 -0.021 0.000 1.130 149 L HN 0.615 nan 8.230 nan 0.000 0.474 150 N N 1.220 119.892 118.700 -0.046 0.000 2.083 150 N HA -0.151 4.589 4.740 -0.000 0.000 0.190 150 N C 1.144 176.629 175.510 -0.042 0.000 1.047 150 N CA 1.414 54.431 53.050 -0.055 0.000 0.845 150 N CB 0.248 38.738 38.487 0.006 0.000 1.025 150 N HN 0.632 nan 8.380 nan 0.000 0.428 151 D N -0.549 119.844 120.400 -0.013 0.000 2.162 151 D HA -0.038 4.602 4.640 -0.000 0.000 0.203 151 D C 2.004 178.292 176.300 -0.021 0.000 0.967 151 D CA 0.426 54.418 54.000 -0.014 0.000 0.840 151 D CB -0.343 40.455 40.800 -0.002 0.000 0.972 151 D HN 0.067 nan 8.370 nan 0.000 0.482 152 V N 0.820 120.724 119.914 -0.017 0.000 2.392 152 V HA -0.224 3.896 4.120 -0.000 0.000 0.249 152 V C 2.382 178.460 176.094 -0.026 0.000 1.059 152 V CA 1.674 63.964 62.300 -0.017 0.000 1.051 152 V CB -0.436 31.383 31.823 -0.007 0.000 0.658 152 V HN 0.153 nan 8.190 nan 0.000 0.455 153 S N -0.267 115.407 115.700 -0.044 0.000 2.383 153 S HA -0.087 4.383 4.470 -0.000 0.000 0.227 153 S C 1.866 176.438 174.600 -0.047 0.000 1.026 153 S CA 1.453 59.622 58.200 -0.052 0.000 0.981 153 S CB -0.309 62.831 63.200 -0.100 0.000 0.818 153 S HN 0.515 nan 8.310 nan 0.000 0.472 154 I N 1.962 122.503 120.570 -0.049 0.000 2.208 154 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 154 I C 1.972 178.061 176.117 -0.047 0.000 1.097 154 I CA 1.167 62.440 61.300 -0.045 0.000 1.363 154 I CB -0.496 37.482 38.000 -0.037 0.000 1.051 154 I HN 0.185 nan 8.210 nan 0.000 0.413 155 D N 0.516 120.889 120.400 -0.044 0.000 2.123 155 D HA -0.145 4.495 4.640 -0.000 0.000 0.196 155 D C 2.312 178.568 176.300 -0.074 0.000 0.992 155 D CA 1.268 55.233 54.000 -0.058 0.000 0.833 155 D CB -0.306 40.464 40.800 -0.050 0.000 0.954 155 D HN 0.210 nan 8.370 nan 0.000 0.455 156 V N 0.943 120.832 119.914 -0.042 0.000 2.379 156 V HA -0.164 3.956 4.120 -0.000 0.000 0.245 156 V C 2.677 178.754 176.094 -0.028 0.000 1.044 156 V CA 0.875 63.170 62.300 -0.009 0.000 1.036 156 V CB -0.522 31.337 31.823 0.060 0.000 0.664 156 V HN 0.157 nan 8.190 nan 0.000 0.453 157 L N -0.191 121.007 121.223 -0.042 0.000 2.079 157 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 157 L C 2.517 179.332 176.870 -0.092 0.000 1.081 157 L CA 1.142 55.946 54.840 -0.062 0.000 0.752 157 L CB -0.775 41.254 42.059 -0.050 0.000 0.896 157 L HN 0.192 nan 8.230 nan 0.000 0.433 158 V N -0.110 119.752 119.914 -0.088 0.000 2.287 158 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 158 V C 2.652 178.665 176.094 -0.135 0.000 1.053 158 V CA 1.854 64.095 62.300 -0.098 0.000 1.027 158 V CB -0.600 31.174 31.823 -0.081 0.000 0.646 158 V HN 0.424 nan 8.190 nan 0.000 0.447 159 R N -0.418 119.978 120.500 -0.173 0.000 2.091 159 R HA -0.245 4.095 4.340 -0.000 0.000 0.238 159 R C 2.419 178.610 176.300 -0.181 0.000 1.136 159 R CA 1.930 57.883 56.100 -0.245 0.000 0.959 159 R CB -0.415 29.568 30.300 -0.528 0.000 0.856 159 R HN 0.627 nan 8.270 nan 0.000 0.437 160 Q N 0.585 120.291 119.800 -0.157 0.000 2.020 160 Q HA -0.181 4.159 4.340 -0.000 0.000 0.202 160 Q C 2.116 177.777 176.000 -0.565 0.000 0.982 160 Q CA 1.842 57.460 55.803 -0.308 0.000 0.838 160 Q CB -0.141 28.423 28.738 -0.290 0.000 0.899 160 Q HN 0.377 nan 8.270 nan 0.000 0.423 161 A N 0.801 123.397 122.820 -0.374 0.000 1.908 161 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 161 A C 2.087 179.537 177.584 -0.224 0.000 1.181 161 A CA 1.419 53.283 52.037 -0.289 0.000 0.627 161 A CB -0.795 18.121 19.000 -0.139 0.000 0.818 161 A HN 0.477 nan 8.150 nan 0.000 0.445 162 L N 0.343 121.459 121.223 -0.178 0.000 2.083 162 L HA -0.199 4.141 4.340 -0.000 0.000 0.209 162 L C 3.056 179.850 176.870 -0.127 0.000 1.083 162 L CA 1.616 56.377 54.840 -0.133 0.000 0.752 162 L CB -0.495 41.525 42.059 -0.066 0.000 0.899 162 L HN 0.642 nan 8.230 nan 0.000 0.433 163 S N -1.348 114.275 115.700 -0.128 0.000 2.382 163 S HA -0.229 4.241 4.470 -0.000 0.000 0.228 163 S C 1.765 176.384 174.600 0.031 0.000 1.027 163 S CA 1.153 59.325 58.200 -0.048 0.000 0.991 163 S CB -0.734 62.452 63.200 -0.023 0.000 0.823 163 S HN 0.546 nan 8.310 nan 0.000 0.469 164 H N 1.294 120.312 119.070 -0.087 0.000 2.357 164 H HA 0.167 4.723 4.556 -0.000 0.000 0.301 164 H C 2.690 177.934 175.328 -0.140 0.000 1.082 164 H CA 0.726 56.717 56.048 -0.094 0.000 1.342 164 H CB -0.256 29.453 29.762 -0.089 0.000 1.389 164 H HN 0.599 nan 8.280 nan 0.000 0.511 165 A N 1.436 124.188 122.820 -0.113 0.000 1.908 165 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 165 A C 2.076 179.501 177.584 -0.265 0.000 1.181 165 A CA 1.814 53.640 52.037 -0.351 0.000 0.627 165 A CB -0.384 18.090 19.000 -0.877 0.000 0.818 165 A HN 0.458 nan 8.150 nan 0.000 0.445 166 E N -0.367 119.739 120.200 -0.157 0.000 2.153 166 E HA -0.088 4.262 4.350 -0.000 0.000 0.194 166 E C 2.065 178.678 176.600 0.022 0.000 0.988 166 E CA 0.900 57.309 56.400 0.015 0.000 0.811 166 E CB -0.251 29.477 29.700 0.046 0.000 0.746 166 E HN 0.632 nan 8.360 nan 0.000 0.466 167 A N 0.019 122.845 122.820 0.011 0.000 2.167 167 A HA 0.167 4.487 4.320 -0.000 0.000 0.214 167 A C 1.772 179.358 177.584 0.003 0.000 1.151 167 A CA 1.035 53.081 52.037 0.015 0.000 0.735 167 A CB -0.174 18.840 19.000 0.023 0.000 0.802 167 A HN 0.361 nan 8.150 nan 0.000 0.467 168 G N -2.441 106.354 108.800 -0.007 0.000 2.168 168 G HA2 0.180 4.140 3.960 -0.000 0.000 0.197 168 G HA3 0.180 4.140 3.960 -0.000 0.000 0.197 168 G C 0.354 175.242 174.900 -0.020 0.000 0.997 168 G CA 0.079 45.177 45.100 -0.004 0.000 0.658 168 G HN 1.505 nan 8.290 nan 0.000 0.513 169 A N -0.174 122.623 122.820 -0.039 0.000 2.511 169 A HA 0.563 4.883 4.320 -0.000 0.000 0.242 169 A C 1.262 178.818 177.584 -0.046 0.000 1.069 169 A CA 1.334 53.339 52.037 -0.053 0.000 0.763 169 A CB 0.293 19.251 19.000 -0.069 0.000 1.001 169 A HN 0.500 nan 8.150 nan 0.000 0.498 170 Q N 0.648 120.421 119.800 -0.044 0.000 2.331 170 Q HA 0.171 4.511 4.340 -0.000 0.000 0.203 170 Q C -0.249 175.720 176.000 -0.052 0.000 0.944 170 Q CA 0.868 56.648 55.803 -0.037 0.000 0.892 170 Q CB 0.237 28.956 28.738 -0.031 0.000 0.983 170 Q HN 0.515 nan 8.270 nan 0.000 0.482 171 V N 0.753 120.624 119.914 -0.070 0.000 2.686 171 V HA 0.471 4.591 4.120 -0.000 0.000 0.306 171 V C -0.726 175.328 176.094 -0.066 0.000 1.065 171 V CA -1.207 61.043 62.300 -0.082 0.000 0.894 171 V CB 1.923 33.671 31.823 -0.126 0.000 1.004 171 V HN 0.008 nan 8.190 nan 0.000 0.424 172 V N 1.266 121.159 119.914 -0.036 0.000 2.581 172 V HA 1.012 5.132 4.120 -0.000 0.000 0.303 172 V C 0.110 176.215 176.094 0.018 0.000 1.041 172 V CA -0.616 61.693 62.300 0.015 0.000 0.907 172 V CB 1.632 33.486 31.823 0.050 0.000 0.994 172 V HN 1.248 nan 8.190 nan 0.000 0.442 173 A N 5.202 128.061 122.820 0.066 0.000 2.586 173 A HA 0.820 5.140 4.320 -0.000 0.000 0.320 173 A C -2.865 174.843 177.584 0.207 0.000 1.281 173 A CA -1.704 50.427 52.037 0.156 0.000 0.775 173 A CB 0.878 20.005 19.000 0.213 0.000 1.122 173 A HN 0.744 nan 8.150 nan 0.000 0.470 174 P HA 0.100 nan 4.420 nan 0.000 0.269 174 P C 0.726 178.032 177.300 0.010 0.000 1.252 174 P CA 0.316 63.455 63.100 0.066 0.000 0.780 174 P CB 0.952 32.679 31.700 0.044 0.000 0.829 175 S N 1.064 116.601 115.700 -0.272 0.000 2.568 175 S HA 0.015 4.485 4.470 -0.000 0.000 0.232 175 S C 0.997 175.419 174.600 -0.298 0.000 0.975 175 S CA -0.299 57.465 58.200 -0.725 0.000 0.949 175 S CB -0.416 62.046 63.200 -1.229 0.000 0.829 175 S HN 0.401 nan 8.310 nan 0.000 0.479 176 D N 0.971 121.298 120.400 -0.122 0.000 2.289 176 D HA -0.051 4.589 4.640 -0.000 0.000 0.207 176 D C 0.825 177.136 176.300 0.018 0.000 0.966 176 D CA 0.201 54.169 54.000 -0.054 0.000 0.868 176 D CB -0.376 40.385 40.800 -0.065 0.000 0.943 176 D HN 0.247 nan 8.370 nan 0.000 0.514 177 M N -0.065 119.554 119.600 0.031 0.000 2.576 177 M HA -0.157 4.323 4.480 -0.000 0.000 0.200 177 M C -0.472 175.857 176.300 0.047 0.000 0.487 177 M CA 0.682 56.027 55.300 0.075 0.000 0.553 177 M CB -1.636 31.052 32.600 0.148 0.000 2.042 177 M HN 0.218 nan 8.290 nan 0.000 0.758 178 M N 0.181 119.767 119.600 -0.022 0.000 2.235 178 M HA 0.232 4.712 4.480 -0.000 0.000 0.351 178 M C 0.637 176.933 176.300 -0.006 0.000 1.178 178 M CA -0.025 55.248 55.300 -0.044 0.000 1.143 178 M CB 0.377 32.930 32.600 -0.078 0.000 1.530 178 M HN 0.036 nan 8.290 nan 0.000 0.461 179 D N 1.557 121.960 120.400 0.005 0.000 2.424 179 D HA 0.291 4.931 4.640 -0.000 0.000 0.244 179 D C 1.295 177.598 176.300 0.004 0.000 1.134 179 D CA 1.072 55.080 54.000 0.013 0.000 0.881 179 D CB 0.653 41.468 40.800 0.024 0.000 1.191 179 D HN 0.913 nan 8.370 nan 0.000 0.445 180 G N 2.640 111.443 108.800 0.005 0.000 2.184 180 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.264 180 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.264 180 G C 1.374 176.270 174.900 -0.006 0.000 0.975 180 G CA 0.717 45.817 45.100 0.000 0.000 0.642 180 G HN 0.572 nan 8.290 nan 0.000 0.536 181 R N 0.763 121.258 120.500 -0.009 0.000 2.115 181 R HA 0.054 4.394 4.340 -0.000 0.000 0.230 181 R C 2.216 178.510 176.300 -0.011 0.000 1.111 181 R CA 1.759 57.850 56.100 -0.015 0.000 0.976 181 R CB -0.621 29.667 30.300 -0.020 0.000 0.870 181 R HN 0.432 nan 8.270 nan 0.000 0.445 182 I N 1.793 122.360 120.570 -0.005 0.000 2.163 182 I HA -0.131 4.039 4.170 -0.000 0.000 0.243 182 I C 2.559 178.670 176.117 -0.008 0.000 1.085 182 I CA 1.726 63.023 61.300 -0.005 0.000 1.347 182 I CB -1.789 36.208 38.000 -0.005 0.000 1.044 182 I HN 0.375 nan 8.210 nan 0.000 0.408 183 G N 0.264 109.059 108.800 -0.008 0.000 2.408 183 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.217 183 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.217 183 G C 1.862 176.756 174.900 -0.009 0.000 1.150 183 G CA 0.871 45.967 45.100 -0.007 0.000 0.776 183 G HN 0.493 nan 8.290 nan 0.000 0.542 184 A N 0.799 123.611 122.820 -0.013 0.000 1.902 184 A HA 0.066 4.386 4.320 -0.000 0.000 0.217 184 A C 2.385 179.957 177.584 -0.021 0.000 1.181 184 A CA 1.228 53.255 52.037 -0.018 0.000 0.623 184 A CB -0.343 18.644 19.000 -0.022 0.000 0.818 184 A HN 0.362 nan 8.150 nan 0.000 0.443 185 I N -1.089 119.468 120.570 -0.021 0.000 2.252 185 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 185 I C 2.661 178.771 176.117 -0.013 0.000 1.102 185 I CA 1.606 62.892 61.300 -0.024 0.000 1.385 185 I CB -0.234 37.751 38.000 -0.025 0.000 1.064 185 I HN 0.293 nan 8.210 nan 0.000 0.414 186 R N 1.358 121.853 120.500 -0.008 0.000 2.083 186 R HA -0.225 4.115 4.340 -0.000 0.000 0.237 186 R C 2.215 178.517 176.300 0.002 0.000 1.137 186 R CA 1.741 57.840 56.100 -0.002 0.000 0.951 186 R CB -0.623 29.675 30.300 -0.003 0.000 0.851 186 R HN 0.285 nan 8.270 nan 0.000 0.434 187 E N 0.184 120.382 120.200 -0.003 0.000 2.051 187 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 187 E C 1.702 178.301 176.600 -0.002 0.000 0.991 187 E CA 1.602 58.000 56.400 -0.004 0.000 0.799 187 E CB -0.267 29.428 29.700 -0.008 0.000 0.748 187 E HN 0.402 nan 8.360 nan 0.000 0.449 188 A N 1.248 124.066 122.820 -0.004 0.000 1.902 188 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 188 A C 2.511 180.114 177.584 0.032 0.000 1.181 188 A CA 1.357 53.394 52.037 -0.000 0.000 0.623 188 A CB -0.728 18.262 19.000 -0.016 0.000 0.818 188 A HN 0.303 nan 8.150 nan 0.000 0.443 189 L N -0.720 120.529 121.223 0.045 0.000 2.017 189 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 189 L C 2.728 179.647 176.870 0.081 0.000 1.073 189 L CA 1.350 56.254 54.840 0.106 0.000 0.745 189 L CB -0.573 41.530 42.059 0.074 0.000 0.894 189 L HN 0.359 nan 8.230 nan 0.000 0.432 190 E N -0.085 120.136 120.200 0.035 0.000 2.051 190 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 190 E C 2.384 178.979 176.600 -0.009 0.000 0.991 190 E CA 1.438 57.845 56.400 0.011 0.000 0.799 190 E CB -0.184 29.519 29.700 0.005 0.000 0.748 190 E HN 0.355 nan 8.360 nan 0.000 0.449 191 S N 0.631 116.326 115.700 -0.008 0.000 2.382 191 S HA -0.097 4.373 4.470 -0.000 0.000 0.228 191 S C 1.897 176.473 174.600 -0.041 0.000 1.027 191 S CA 1.006 59.193 58.200 -0.022 0.000 0.991 191 S CB -0.035 63.155 63.200 -0.017 0.000 0.823 191 S HN 0.367 nan 8.310 nan 0.000 0.469 192 A N 0.061 122.856 122.820 -0.040 0.000 2.238 192 A HA 0.484 4.804 4.320 -0.000 0.000 0.208 192 A C 1.632 179.056 177.584 -0.267 0.000 1.177 192 A CA 0.867 52.841 52.037 -0.104 0.000 0.804 192 A CB -0.670 18.322 19.000 -0.014 0.000 0.823 192 A HN 0.854 nan 8.150 nan 0.000 0.482 193 G N -1.339 107.345 108.800 -0.192 0.000 2.157 193 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.248 193 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.248 193 G C 0.139 174.904 174.900 -0.226 0.000 0.979 193 G CA 0.255 45.230 45.100 -0.209 0.000 0.650 193 G HN 0.640 nan 8.290 nan 0.000 0.529 194 H N 1.518 120.581 119.070 -0.012 0.000 2.768 194 H HA 0.299 4.855 4.556 0.000 0.000 0.219 194 H C 1.814 177.136 175.328 -0.010 0.000 1.898 194 H CA 0.758 56.800 56.048 -0.010 0.000 1.313 194 H CB -0.137 29.618 29.762 -0.011 0.000 1.701 194 H HN 0.280 nan 8.280 nan 0.000 0.534 195 T N 0.205 114.796 114.554 0.061 0.000 2.759 195 T HA -0.122 4.228 4.350 -0.000 0.000 0.269 195 T C 1.580 176.302 174.700 0.037 0.000 1.042 195 T CA 1.095 63.216 62.100 0.034 0.000 1.140 195 T CB 0.221 69.096 68.868 0.011 0.000 0.864 195 T HN 0.486 nan 8.240 nan 0.000 0.455 196 N N 0.808 119.535 118.700 0.045 0.000 2.203 196 N HA 0.156 4.896 4.740 -0.000 0.000 0.207 196 N C -0.436 175.088 175.510 0.023 0.000 1.130 196 N CA 0.004 53.071 53.050 0.029 0.000 0.861 196 N CB 0.665 39.166 38.487 0.024 0.000 1.005 196 N HN 0.201 nan 8.380 nan 0.000 0.507 197 V N 2.395 122.330 119.914 0.035 0.000 2.446 197 V HA 0.056 4.176 4.120 -0.000 0.000 0.276 197 V C 0.830 176.919 176.094 -0.010 0.000 1.030 197 V CA -0.102 62.201 62.300 0.004 0.000 1.033 197 V CB -0.025 31.791 31.823 -0.012 0.000 0.993 197 V HN 0.050 nan 8.190 nan 0.000 0.477 198 R N 3.378 123.861 120.500 -0.028 0.000 2.539 198 R HA 0.494 4.834 4.340 -0.000 0.000 0.275 198 R C -0.688 175.583 176.300 -0.048 0.000 1.077 198 R CA -0.241 55.834 56.100 -0.042 0.000 1.097 198 R CB 0.994 31.255 30.300 -0.065 0.000 1.018 198 R HN 0.530 nan 8.270 nan 0.000 0.483 199 V N 3.902 123.789 119.914 -0.046 0.000 2.378 199 V HA 0.266 4.386 4.120 -0.000 0.000 0.288 199 V C -0.265 175.790 176.094 -0.065 0.000 1.016 199 V CA -0.515 61.761 62.300 -0.040 0.000 0.840 199 V CB 1.412 33.223 31.823 -0.020 0.000 0.994 199 V HN 0.715 nan 8.190 nan 0.000 0.431 200 M N 5.466 125.015 119.600 -0.084 0.000 2.152 200 M HA 0.618 5.098 4.480 -0.000 0.000 0.354 200 M C 0.274 176.549 176.300 -0.043 0.000 1.173 200 M CA -0.455 54.759 55.300 -0.142 0.000 1.110 200 M CB 0.513 32.951 32.600 -0.269 0.000 1.366 200 M HN 0.729 nan 8.290 nan 0.000 0.415 201 A N 4.207 127.016 122.820 -0.019 0.000 2.450 201 A HA 0.249 4.569 4.320 -0.000 0.000 0.255 201 A C -1.171 176.462 177.584 0.082 0.000 1.096 201 A CA -0.111 51.960 52.037 0.057 0.000 0.778 201 A CB -0.081 18.932 19.000 0.022 0.000 1.031 201 A HN 0.771 nan 8.150 nan 0.000 0.494 202 Y N 3.016 123.318 120.300 0.005 0.000 2.640 202 Y HA 0.145 4.695 4.550 0.000 0.000 0.355 202 Y C 1.528 177.428 175.900 0.000 0.000 1.088 202 Y CA 0.312 58.424 58.100 0.021 0.000 1.443 202 Y CB 0.450 38.928 38.460 0.030 0.000 1.224 202 Y HN 0.732 nan 8.280 nan 0.000 0.516 203 S N 1.891 117.647 115.700 0.093 0.000 2.387 203 S HA 0.148 4.618 4.470 -0.000 0.000 0.221 203 S C 1.017 175.623 174.600 0.009 0.000 1.041 203 S CA 0.587 58.809 58.200 0.037 0.000 0.959 203 S CB 0.167 63.364 63.200 -0.004 0.000 0.843 203 S HN 0.561 nan 8.310 nan 0.000 0.488 204 A N 1.818 124.641 122.820 0.006 0.000 2.786 204 A HA 0.531 4.851 4.320 -0.000 0.000 0.346 204 A C -0.288 177.224 177.584 -0.120 0.000 1.265 204 A CA -0.468 51.509 52.037 -0.102 0.000 0.858 204 A CB 0.124 19.131 19.000 0.012 0.000 1.118 204 A HN 0.227 nan 8.150 nan 0.000 0.482 205 K N 2.310 122.624 120.400 -0.143 0.000 2.293 205 K HA 0.528 4.848 4.320 -0.000 0.000 0.267 205 K C -1.514 174.983 176.600 -0.171 0.000 1.010 205 K CA -0.375 55.896 56.287 -0.025 0.000 0.875 205 K CB 0.617 33.172 32.500 0.092 0.000 1.106 205 K HN 0.545 nan 8.250 nan 0.000 0.450 206 Y N 1.376 121.630 120.300 -0.077 0.000 2.320 206 Y HA 0.319 4.869 4.550 -0.000 0.000 0.324 206 Y C 0.563 176.463 175.900 -0.001 0.000 1.190 206 Y CA -0.667 57.365 58.100 -0.113 0.000 1.215 206 Y CB 1.641 39.872 38.460 -0.382 0.000 1.221 206 Y HN 0.645 nan 8.280 nan 0.000 0.486 207 A N 2.575 125.475 122.820 0.134 0.000 2.666 207 A HA 0.383 4.703 4.320 -0.000 0.000 0.301 207 A C 0.097 177.711 177.584 0.051 0.000 1.470 207 A CA 0.076 52.164 52.037 0.085 0.000 1.159 207 A CB -0.608 18.402 19.000 0.017 0.000 1.116 207 A HN 0.495 nan 8.150 nan 0.000 0.548 208 S N 1.401 117.039 115.700 -0.103 0.000 2.536 208 S HA 0.594 5.064 4.470 -0.000 0.000 0.298 208 S C 1.071 175.497 174.600 -0.290 0.000 1.083 208 S CA 0.042 58.099 58.200 -0.239 0.000 0.995 208 S CB 1.543 64.471 63.200 -0.453 0.000 1.058 208 S HN 1.194 nan 8.310 nan 0.000 0.488 209 A N 3.099 125.801 122.820 -0.197 0.000 2.119 209 A HA 0.092 4.412 4.320 -0.000 0.000 0.217 209 A C 1.034 178.458 177.584 -0.267 0.000 1.153 209 A CA 0.997 52.897 52.037 -0.229 0.000 0.692 209 A CB -0.726 18.105 19.000 -0.282 0.000 0.799 209 A HN 0.887 nan 8.150 nan 0.000 0.458 210 Y N -1.725 118.465 120.300 -0.184 0.000 2.616 210 Y HA -0.107 4.443 4.550 0.000 0.000 0.296 210 Y C 1.308 177.210 175.900 0.004 0.000 1.154 210 Y CA 0.669 58.721 58.100 -0.080 0.000 1.325 210 Y CB -0.368 38.069 38.460 -0.038 0.000 1.007 210 Y HN 0.457 nan 8.280 nan 0.000 0.542 211 Y N -1.021 119.363 120.300 0.140 0.000 2.583 211 Y HA 0.104 4.654 4.550 -0.000 0.000 0.293 211 Y C 2.280 178.234 175.900 0.091 0.000 1.157 211 Y CA -0.282 57.865 58.100 0.079 0.000 1.315 211 Y CB -1.149 37.310 38.460 -0.001 0.000 1.021 211 Y HN 0.106 nan 8.280 nan 0.000 0.536 212 G N 2.122 111.034 108.800 0.186 0.000 2.766 212 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.222 212 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.222 212 G C -0.439 174.528 174.900 0.113 0.000 1.225 212 G CA 1.331 46.501 45.100 0.117 0.000 0.784 212 G HN 0.289 nan 8.290 nan 0.000 0.631 213 P HA -0.034 nan 4.420 nan 0.000 0.222 213 P C 1.471 178.763 177.300 -0.012 0.000 1.147 213 P CA 0.497 63.618 63.100 0.034 0.000 0.790 213 P CB -0.123 31.602 31.700 0.041 0.000 0.780 214 F N 1.409 121.322 119.950 -0.062 0.000 2.126 214 F HA -0.221 4.306 4.527 -0.000 0.000 0.299 214 F C 2.178 177.866 175.800 -0.188 0.000 1.096 214 F CA 1.569 59.497 58.000 -0.120 0.000 1.255 214 F CB -0.268 38.695 39.000 -0.061 0.000 0.997 214 F HN -0.228 nan 8.300 nan 0.000 0.479 215 R N 0.184 120.711 120.500 0.045 0.000 2.103 215 R HA -0.195 4.145 4.340 -0.000 0.000 0.242 215 R C 1.670 177.855 176.300 -0.191 0.000 1.142 215 R CA 1.764 57.836 56.100 -0.047 0.000 0.960 215 R CB -0.966 29.345 30.300 0.017 0.000 0.858 215 R HN 0.369 nan 8.270 nan 0.000 0.439 216 D N 0.663 120.943 120.400 -0.200 0.000 2.183 216 D HA -0.044 4.596 4.640 -0.000 0.000 0.203 216 D C 1.846 177.916 176.300 -0.384 0.000 0.969 216 D CA 1.179 55.042 54.000 -0.228 0.000 0.842 216 D CB -0.292 40.410 40.800 -0.163 0.000 0.957 216 D HN 0.223 nan 8.370 nan 0.000 0.484 217 A N 1.267 123.715 122.820 -0.620 0.000 1.851 217 A HA -0.041 4.279 4.320 -0.000 0.000 0.216 217 A C 1.568 178.575 177.584 -0.961 0.000 1.195 217 A CA 1.683 53.063 52.037 -1.094 0.000 0.622 217 A CB -0.853 16.894 19.000 -2.089 0.000 0.831 217 A HN 0.197 nan 8.150 nan 0.000 0.444 229 K N -0.119 120.196 120.400 -0.142 0.000 2.209 229 K HA 0.020 4.340 4.320 -0.000 0.000 0.204 229 K C 1.616 177.942 176.600 -0.457 0.000 1.048 229 K CA 1.429 57.388 56.287 -0.547 0.000 0.940 229 K CB -0.355 31.918 32.500 -0.379 0.000 0.729 229 K HN 0.616 nan 8.250 nan 0.000 0.451 230 A N 1.636 124.358 122.820 -0.164 0.000 2.172 230 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 230 A C 2.075 179.651 177.584 -0.013 0.000 1.154 230 A CA 1.721 53.715 52.037 -0.072 0.000 0.701 230 A CB -0.684 18.312 19.000 -0.007 0.000 0.789 230 A HN 0.445 nan 8.150 nan 0.000 0.465 231 T N -3.918 110.661 114.554 0.043 0.000 3.129 231 T HA 0.131 4.481 4.350 -0.000 0.000 0.251 231 T C 1.085 175.946 174.700 0.268 0.000 1.117 231 T CA 1.011 63.232 62.100 0.202 0.000 1.034 231 T CB -0.414 68.674 68.868 0.366 0.000 0.968 231 T HN 0.752 nan 8.240 nan 0.000 0.526 232 Y N -0.665 119.646 120.300 0.017 0.000 2.844 232 Y HA 0.500 5.050 4.550 -0.000 0.000 0.256 232 Y C 0.727 176.617 175.900 -0.017 0.000 1.134 232 Y CA -1.181 56.914 58.100 -0.009 0.000 1.209 232 Y CB -0.103 38.328 38.460 -0.047 0.000 1.418 232 Y HN 0.067 nan 8.280 nan 0.000 0.459 233 Q N 2.034 121.699 119.800 -0.225 0.000 2.421 233 Q HA 0.308 4.648 4.340 -0.000 0.000 0.255 233 Q C -0.527 175.409 176.000 -0.107 0.000 1.013 233 Q CA -0.034 55.678 55.803 -0.151 0.000 0.895 233 Q CB 1.064 29.689 28.738 -0.188 0.000 1.271 233 Q HN 0.320 nan 8.270 nan 0.000 0.460 234 M N 1.394 120.896 119.600 -0.162 0.000 2.241 234 M HA 0.046 4.526 4.480 -0.000 0.000 0.335 234 M C 0.013 176.340 176.300 0.046 0.000 1.122 234 M CA -0.388 54.811 55.300 -0.168 0.000 1.164 234 M CB 0.513 32.777 32.600 -0.560 0.000 1.459 234 M HN 0.526 nan 8.290 nan 0.000 0.461 235 D N 3.280 123.750 120.400 0.117 0.000 2.401 235 D HA 0.094 4.734 4.640 -0.000 0.000 0.254 235 D C -1.820 174.719 176.300 0.398 0.000 1.192 235 D CA -1.735 52.385 54.000 0.199 0.000 0.885 235 D CB 1.126 42.008 40.800 0.136 0.000 1.147 235 D HN 0.211 nan 8.370 nan 0.000 0.478 236 P HA -0.156 nan 4.420 nan 0.000 0.218 236 P C 0.795 178.232 177.300 0.229 0.000 1.146 236 P CA 1.421 64.728 63.100 0.344 0.000 0.820 236 P CB 0.154 31.992 31.700 0.229 0.000 0.778 237 A N -1.860 121.074 122.820 0.191 0.000 2.121 237 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 237 A C 0.885 178.568 177.584 0.164 0.000 1.154 237 A CA 0.919 53.035 52.037 0.133 0.000 0.679 237 A CB -0.742 18.318 19.000 0.100 0.000 0.795 237 A HN 0.195 nan 8.150 nan 0.000 0.458 238 N N -0.988 117.867 118.700 0.259 0.000 2.421 238 N HA 0.405 5.145 4.740 -0.000 0.000 0.285 238 N C 0.411 176.106 175.510 0.310 0.000 1.027 238 N CA 0.206 53.403 53.050 0.244 0.000 0.918 238 N CB 1.745 40.359 38.487 0.212 0.000 1.152 238 N HN 0.119 nan 8.380 nan 0.000 0.485 239 S N 1.152 116.986 115.700 0.223 0.000 2.891 239 S HA 0.042 4.512 4.470 -0.000 0.000 0.247 239 S C 0.754 175.467 174.600 0.189 0.000 1.063 239 S CA 0.158 58.489 58.200 0.219 0.000 0.857 239 S CB -0.024 63.266 63.200 0.151 0.000 0.800 239 S HN 0.413 nan 8.310 nan 0.000 0.540 240 D N 1.909 122.404 120.400 0.159 0.000 2.158 240 D HA -0.149 4.491 4.640 -0.000 0.000 0.197 240 D C 1.766 178.209 176.300 0.239 0.000 0.995 240 D CA 1.215 55.313 54.000 0.163 0.000 0.846 240 D CB -0.417 40.485 40.800 0.170 0.000 0.941 240 D HN 0.653 nan 8.370 nan 0.000 0.456 241 E N 0.356 120.701 120.200 0.241 0.000 2.160 241 E HA -0.168 4.182 4.350 -0.000 0.000 0.195 241 E C 1.919 178.641 176.600 0.203 0.000 0.991 241 E CA 0.947 57.494 56.400 0.246 0.000 0.810 241 E CB 0.034 29.822 29.700 0.146 0.000 0.742 241 E HN 0.200 nan 8.360 nan 0.000 0.466 242 A N 0.809 123.734 122.820 0.175 0.000 1.969 242 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 242 A C 2.130 179.808 177.584 0.156 0.000 1.169 242 A CA 0.870 52.992 52.037 0.142 0.000 0.635 242 A CB -0.460 18.666 19.000 0.210 0.000 0.810 242 A HN 0.283 nan 8.150 nan 0.000 0.445 243 L N -1.355 119.969 121.223 0.169 0.000 2.056 243 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 243 L C 2.592 179.548 176.870 0.144 0.000 1.078 243 L CA 1.215 56.182 54.840 0.211 0.000 0.749 243 L CB -0.869 41.230 42.059 0.068 0.000 0.901 243 L HN 0.473 nan 8.230 nan 0.000 0.433 244 H N -0.158 119.010 119.070 0.163 0.000 2.387 244 H HA -0.105 4.450 4.556 -0.000 0.000 0.299 244 H C 2.192 177.552 175.328 0.054 0.000 1.090 244 H CA 1.079 57.195 56.048 0.113 0.000 1.332 244 H CB 0.145 29.956 29.762 0.081 0.000 1.386 244 H HN 0.350 nan 8.280 nan 0.000 0.516 245 E N 0.640 120.928 120.200 0.148 0.000 2.051 245 E HA -0.102 4.248 4.350 -0.000 0.000 0.192 245 E C 2.550 179.136 176.600 -0.023 0.000 0.991 245 E CA 0.618 57.050 56.400 0.053 0.000 0.799 245 E CB -0.231 29.485 29.700 0.026 0.000 0.748 245 E HN 0.202 nan 8.360 nan 0.000 0.449 246 V N 1.533 121.402 119.914 -0.075 0.000 2.358 246 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 246 V C 2.453 178.268 176.094 -0.465 0.000 1.047 246 V CA 1.611 63.753 62.300 -0.264 0.000 1.035 246 V CB -0.821 30.805 31.823 -0.330 0.000 0.658 246 V HN 0.240 nan 8.190 nan 0.000 0.452 247 A N 0.184 122.750 122.820 -0.423 0.000 1.908 247 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 247 A C 2.436 179.946 177.584 -0.123 0.000 1.181 247 A CA 2.329 54.194 52.037 -0.286 0.000 0.627 247 A CB -0.821 18.238 19.000 0.099 0.000 0.818 247 A HN 0.578 nan 8.150 nan 0.000 0.445 248 A N -0.117 122.673 122.820 -0.050 0.000 1.902 248 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 248 A C 1.774 179.331 177.584 -0.044 0.000 1.181 248 A CA 1.890 53.917 52.037 -0.016 0.000 0.623 248 A CB -0.585 18.424 19.000 0.014 0.000 0.818 248 A HN 0.467 nan 8.150 nan 0.000 0.443 249 D N 0.040 120.396 120.400 -0.073 0.000 2.144 249 D HA -0.089 4.551 4.640 -0.000 0.000 0.200 249 D C 1.946 178.200 176.300 -0.078 0.000 0.978 249 D CA 0.898 54.859 54.000 -0.064 0.000 0.833 249 D CB -0.327 40.437 40.800 -0.059 0.000 0.961 249 D HN 0.451 nan 8.370 nan 0.000 0.470 250 L N 0.649 121.793 121.223 -0.132 0.000 2.056 250 L HA -0.122 4.218 4.340 -0.000 0.000 0.207 250 L C 2.527 179.365 176.870 -0.052 0.000 1.078 250 L CA 1.102 55.878 54.840 -0.107 0.000 0.749 250 L CB -0.420 41.536 42.059 -0.172 0.000 0.901 250 L HN -0.023 nan 8.230 nan 0.000 0.433 251 A N -0.083 122.712 122.820 -0.042 0.000 1.933 251 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 251 A C 2.060 179.639 177.584 -0.008 0.000 1.175 251 A CA 1.629 53.660 52.037 -0.010 0.000 0.628 251 A CB -0.441 18.561 19.000 0.004 0.000 0.814 251 A HN 0.471 nan 8.150 nan 0.000 0.444 252 E N -1.721 118.470 120.200 -0.015 0.000 2.478 252 E HA 0.212 4.562 4.350 -0.000 0.000 0.198 252 E C 1.035 177.629 176.600 -0.011 0.000 1.046 252 E CA 0.337 56.731 56.400 -0.010 0.000 0.870 252 E CB -0.108 29.586 29.700 -0.010 0.000 0.818 252 E HN 0.776 nan 8.360 nan 0.000 0.527 253 G N 0.618 109.409 108.800 -0.014 0.000 2.154 253 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.186 253 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.186 253 G C 0.258 175.149 174.900 -0.015 0.000 1.000 253 G CA -0.231 44.862 45.100 -0.011 0.000 0.664 253 G HN 0.409 nan 8.290 nan 0.000 0.513 254 A N 0.282 123.088 122.820 -0.023 0.000 2.498 254 A HA 0.518 4.838 4.320 -0.000 0.000 0.239 254 A C 1.172 178.743 177.584 -0.022 0.000 1.068 254 A CA 0.859 52.880 52.037 -0.026 0.000 0.766 254 A CB 0.295 19.274 19.000 -0.035 0.000 1.003 254 A HN 0.260 nan 8.150 nan 0.000 0.497 255 D N 1.130 121.515 120.400 -0.025 0.000 2.305 255 D HA 0.097 4.737 4.640 -0.000 0.000 0.206 255 D C 0.071 176.371 176.300 -0.000 0.000 0.974 255 D CA 1.251 55.243 54.000 -0.014 0.000 0.871 255 D CB 0.117 40.902 40.800 -0.025 0.000 0.947 255 D HN 0.645 nan 8.370 nan 0.000 0.516 256 M N 0.409 119.993 119.600 -0.027 0.000 2.413 256 M HA 0.261 4.741 4.480 -0.000 0.000 0.287 256 M C -1.046 175.252 176.300 -0.003 0.000 1.186 256 M CA -0.912 54.398 55.300 0.018 0.000 0.927 256 M CB 3.529 36.022 32.600 -0.180 0.000 1.715 256 M HN -0.307 nan 8.290 nan 0.000 0.478 257 V N 0.253 120.220 119.914 0.087 0.000 2.769 257 V HA 0.927 5.047 4.120 -0.000 0.000 0.312 257 V C -0.979 175.167 176.094 0.087 0.000 1.061 257 V CA -0.685 61.638 62.300 0.038 0.000 0.931 257 V CB 2.096 33.915 31.823 -0.007 0.000 1.010 257 V HN 1.046 nan 8.190 nan 0.000 0.433 258 M N 3.875 123.484 119.600 0.015 0.000 2.386 258 M HA 0.760 5.240 4.480 -0.000 0.000 0.293 258 M C -1.789 174.520 176.300 0.016 0.000 1.120 258 M CA -0.373 54.922 55.300 -0.009 0.000 0.909 258 M CB 2.196 34.666 32.600 -0.218 0.000 1.661 258 M HN 0.631 nan 8.290 nan 0.000 0.452 259 V N 4.273 124.224 119.914 0.062 0.000 2.481 259 V HA 0.628 4.748 4.120 -0.000 0.000 0.286 259 V C -0.555 175.614 176.094 0.125 0.000 1.042 259 V CA -0.521 61.850 62.300 0.117 0.000 0.928 259 V CB 1.618 33.541 31.823 0.166 0.000 0.986 259 V HN 0.843 nan 8.190 nan 0.000 0.462 260 K N 5.734 126.226 120.400 0.154 0.000 2.535 260 K HA 0.525 4.845 4.320 -0.000 0.000 0.251 260 K C -2.956 173.715 176.600 0.118 0.000 0.942 260 K CA -1.570 54.824 56.287 0.178 0.000 0.798 260 K CB 2.965 35.613 32.500 0.246 0.000 1.267 260 K HN 0.319 nan 8.250 nan 0.000 0.434 261 P HA 0.111 nan 4.420 nan 0.000 0.291 261 P C -0.150 177.299 177.300 0.247 0.000 1.287 261 P CA -0.091 63.114 63.100 0.175 0.000 0.767 261 P CB 0.557 32.354 31.700 0.162 0.000 1.290 262 G N -1.370 107.605 108.800 0.292 0.000 2.598 262 G HA2 0.002 3.962 3.960 -0.000 0.000 0.225 262 G HA3 0.002 3.962 3.960 -0.000 0.000 0.225 262 G C 1.298 176.493 174.900 0.492 0.000 1.631 262 G CA 0.176 45.504 45.100 0.379 0.000 0.821 262 G HN 0.403 nan 8.290 nan 0.000 0.610 263 M N 1.302 121.169 119.600 0.444 0.000 2.159 263 M HA -0.001 4.479 4.480 -0.000 0.000 0.263 263 M C -0.693 175.579 176.300 -0.048 0.000 1.063 263 M CA 1.328 56.704 55.300 0.126 0.000 1.110 263 M CB -0.567 32.035 32.600 0.003 0.000 1.374 263 M HN 0.098 nan 8.290 nan 0.000 0.411 264 P HA -0.083 nan 4.420 nan 0.000 0.239 264 P C -0.447 176.408 177.300 -0.741 0.000 1.184 264 P CA 1.193 64.022 63.100 -0.452 0.000 0.760 264 P CB -0.210 31.098 31.700 -0.654 0.000 0.884 265 Y N -2.252 118.000 120.300 -0.079 0.000 2.721 265 Y HA 0.277 4.827 4.550 -0.000 0.000 0.251 265 Y C 1.568 177.485 175.900 0.028 0.000 1.136 265 Y CA -0.296 57.764 58.100 -0.067 0.000 1.142 265 Y CB -0.353 38.049 38.460 -0.098 0.000 1.212 265 Y HN -0.205 nan 8.280 nan 0.000 0.565 266 L N 0.577 121.853 121.223 0.088 0.000 2.191 266 L HA -0.211 4.129 4.340 -0.000 0.000 0.212 266 L C 2.099 179.016 176.870 0.078 0.000 1.103 266 L CA 1.572 56.475 54.840 0.105 0.000 0.769 266 L CB -0.230 41.842 42.059 0.022 0.000 0.908 266 L HN 0.428 nan 8.230 nan 0.000 0.438 267 D N 0.525 120.950 120.400 0.041 0.000 2.144 267 D HA -0.221 4.419 4.640 -0.000 0.000 0.199 267 D C 2.017 178.371 176.300 0.091 0.000 0.984 267 D CA 1.208 55.234 54.000 0.044 0.000 0.834 267 D CB -0.197 40.612 40.800 0.016 0.000 0.955 267 D HN 0.242 nan 8.370 nan 0.000 0.465 268 I N 1.193 121.849 120.570 0.143 0.000 2.252 268 I HA -0.175 3.995 4.170 -0.000 0.000 0.245 268 I C 2.823 179.044 176.117 0.174 0.000 1.102 268 I CA 0.399 61.816 61.300 0.195 0.000 1.385 268 I CB -1.141 37.040 38.000 0.301 0.000 1.064 268 I HN -0.035 nan 8.210 nan 0.000 0.414 269 V N 1.313 121.329 119.914 0.170 0.000 2.282 269 V HA -0.315 3.805 4.120 -0.000 0.000 0.249 269 V C 2.792 178.950 176.094 0.106 0.000 1.057 269 V CA 2.199 64.583 62.300 0.141 0.000 1.032 269 V CB -0.908 31.009 31.823 0.156 0.000 0.645 269 V HN 0.326 nan 8.190 nan 0.000 0.447 270 R N 0.441 120.994 120.500 0.088 0.000 2.073 270 R HA -0.121 4.219 4.340 -0.000 0.000 0.234 270 R C 2.413 178.746 176.300 0.054 0.000 1.134 270 R CA 1.738 57.873 56.100 0.058 0.000 0.952 270 R CB -0.454 29.870 30.300 0.040 0.000 0.850 270 R HN 0.460 nan 8.270 nan 0.000 0.433 271 R N -0.647 119.893 120.500 0.067 0.000 2.092 271 R HA -0.044 4.296 4.340 -0.000 0.000 0.231 271 R C 2.232 178.573 176.300 0.069 0.000 1.119 271 R CA 1.446 57.576 56.100 0.050 0.000 0.970 271 R CB -0.365 29.973 30.300 0.063 0.000 0.864 271 R HN 0.100 nan 8.270 nan 0.000 0.440 272 V N 1.550 121.547 119.914 0.137 0.000 2.307 272 V HA -0.247 3.873 4.120 -0.000 0.000 0.245 272 V C 2.316 178.540 176.094 0.217 0.000 1.045 272 V CA 1.775 64.218 62.300 0.239 0.000 1.024 272 V CB -0.391 31.568 31.823 0.226 0.000 0.651 272 V HN 0.185 nan 8.190 nan 0.000 0.449 273 K N 0.908 121.382 120.400 0.124 0.000 2.032 273 K HA -0.208 4.112 4.320 -0.000 0.000 0.209 273 K C 1.717 178.348 176.600 0.051 0.000 1.048 273 K CA 2.108 58.445 56.287 0.085 0.000 0.927 273 K CB -0.787 31.739 32.500 0.043 0.000 0.712 273 K HN 0.424 nan 8.250 nan 0.000 0.441 274 D N 0.011 120.421 120.400 0.016 0.000 2.144 274 D HA -0.138 4.502 4.640 -0.000 0.000 0.199 274 D C 1.821 178.065 176.300 -0.094 0.000 0.984 274 D CA 1.232 55.215 54.000 -0.028 0.000 0.834 274 D CB -0.106 40.675 40.800 -0.031 0.000 0.955 274 D HN 0.405 nan 8.370 nan 0.000 0.465 275 E N -0.811 119.282 120.200 -0.179 0.000 2.112 275 E HA -0.040 4.310 4.350 -0.000 0.000 0.190 275 E C 1.230 177.482 176.600 -0.580 0.000 0.979 275 E CA 0.860 56.977 56.400 -0.473 0.000 0.814 275 E CB -0.056 29.176 29.700 -0.780 0.000 0.762 275 E HN 0.241 nan 8.360 nan 0.000 0.460 276 F N -0.241 119.712 119.950 0.004 0.000 2.727 276 F HA 0.387 4.914 4.527 -0.000 0.000 0.302 276 F C 0.253 176.058 175.800 0.009 0.000 1.107 276 F CA -0.103 57.901 58.000 0.007 0.000 1.277 276 F CB 0.277 39.284 39.000 0.012 0.000 1.079 276 F HN -0.238 nan 8.300 nan 0.000 0.594 277 R N 0.332 120.921 120.500 0.148 0.000 3.322 277 R HA -0.139 4.201 4.340 -0.000 0.000 0.253 277 R C -0.233 176.127 176.300 0.100 0.000 0.987 277 R CA 0.394 56.547 56.100 0.089 0.000 0.666 277 R CB -2.196 28.134 30.300 0.049 0.000 1.072 277 R HN 0.254 nan 8.270 nan 0.000 0.447 278 A N 0.451 123.346 122.820 0.125 0.000 2.350 278 A HA 0.756 5.076 4.320 -0.000 0.000 0.318 278 A C -2.481 175.151 177.584 0.080 0.000 1.132 278 A CA -1.950 50.146 52.037 0.098 0.000 0.811 278 A CB 1.060 20.118 19.000 0.097 0.000 1.313 278 A HN -0.069 nan 8.150 nan 0.000 0.454 279 P HA 0.229 nan 4.420 nan 0.000 0.265 279 P C -0.709 176.697 177.300 0.178 0.000 1.222 279 P CA 0.729 63.907 63.100 0.129 0.000 0.767 279 P CB 0.549 32.402 31.700 0.255 0.000 0.801 280 T N 4.545 119.069 114.554 -0.050 0.000 2.812 280 T HA 0.582 4.932 4.350 -0.000 0.000 0.282 280 T C -0.543 173.979 174.700 -0.296 0.000 0.990 280 T CA -0.115 61.976 62.100 -0.014 0.000 0.960 280 T CB 0.325 69.186 68.868 -0.013 0.000 0.948 280 T HN 0.023 nan 8.240 nan 0.000 0.438 281 F N 1.476 121.386 119.950 -0.066 0.000 2.598 281 F HA 0.829 5.356 4.527 -0.000 0.000 0.327 281 F C -0.023 175.700 175.800 -0.129 0.000 1.057 281 F CA -1.040 56.889 58.000 -0.117 0.000 0.957 281 F CB 1.804 40.708 39.000 -0.160 0.000 1.278 281 F HN 0.287 nan 8.300 nan 0.000 0.484 282 V N 1.672 121.558 119.914 -0.046 0.000 2.932 282 V HA 0.483 4.603 4.120 -0.000 0.000 0.307 282 V C -2.197 173.781 176.094 -0.193 0.000 1.147 282 V CA -0.644 61.579 62.300 -0.127 0.000 0.951 282 V CB 2.163 33.843 31.823 -0.237 0.000 1.031 282 V HN 0.581 nan 8.190 nan 0.000 0.426 283 Y N 4.743 124.924 120.300 -0.197 0.000 2.356 283 Y HA 0.486 5.036 4.550 0.000 0.000 0.334 283 Y C 0.168 176.016 175.900 -0.087 0.000 0.958 283 Y CA -0.586 57.428 58.100 -0.144 0.000 1.196 283 Y CB 1.605 40.041 38.460 -0.041 0.000 1.137 283 Y HN 0.742 nan 8.280 nan 0.000 0.485 284 Q N 6.733 126.657 119.800 0.206 0.000 2.402 284 Q HA 0.434 4.774 4.340 -0.000 0.000 0.238 284 Q C -0.463 175.857 176.000 0.534 0.000 1.126 284 Q CA -0.518 55.484 55.803 0.332 0.000 0.904 284 Q CB 0.306 29.238 28.738 0.323 0.000 1.357 284 Q HN 0.668 nan 8.270 nan 0.000 0.491 285 V N 1.265 121.455 119.914 0.460 0.000 3.385 285 V HA 0.190 4.310 4.120 -0.000 0.000 0.301 285 V C 1.433 177.845 176.094 0.529 0.000 1.082 285 V CA 0.426 62.974 62.300 0.413 0.000 1.085 285 V CB 1.087 33.056 31.823 0.243 0.000 1.152 285 V HN 0.912 nan 8.190 nan 0.000 0.465 286 S N 1.282 117.273 115.700 0.485 0.000 2.372 286 S HA -0.165 4.305 4.470 -0.000 0.000 0.227 286 S C 1.893 176.673 174.600 0.300 0.000 1.044 286 S CA 1.699 60.064 58.200 0.276 0.000 1.050 286 S CB -1.580 61.748 63.200 0.214 0.000 0.901 286 S HN 1.600 nan 8.310 nan 0.000 0.447 287 G N 1.224 110.220 108.800 0.328 0.000 2.422 287 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.218 287 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.218 287 G C 1.368 176.497 174.900 0.382 0.000 1.140 287 G CA 0.670 45.962 45.100 0.321 0.000 0.775 287 G HN 0.670 nan 8.290 nan 0.000 0.545 288 E N -0.643 119.809 120.200 0.421 0.000 2.072 288 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 288 E C 2.037 178.961 176.600 0.540 0.000 0.985 288 E CA 0.899 57.570 56.400 0.452 0.000 0.801 288 E CB -0.271 29.675 29.700 0.411 0.000 0.750 288 E HN 0.551 nan 8.360 nan 0.000 0.452 289 Y N 1.437 121.931 120.300 0.325 0.000 2.097 289 Y HA -0.284 4.266 4.550 -0.000 0.000 0.282 289 Y C 2.284 178.281 175.900 0.161 0.000 1.152 289 Y CA 1.713 59.898 58.100 0.143 0.000 1.136 289 Y CB -0.387 38.044 38.460 -0.048 0.000 0.975 289 Y HN 0.003 nan 8.280 nan 0.000 0.498 290 A N 1.188 124.150 122.820 0.237 0.000 1.883 290 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 290 A C 2.379 180.012 177.584 0.082 0.000 1.186 290 A CA 2.343 54.455 52.037 0.125 0.000 0.624 290 A CB -1.093 17.998 19.000 0.152 0.000 0.822 290 A HN 0.732 nan 8.150 nan 0.000 0.444 291 M N -2.024 117.665 119.600 0.149 0.000 2.229 291 M HA -0.107 4.373 4.480 -0.000 0.000 0.264 291 M C 1.866 178.192 176.300 0.044 0.000 1.063 291 M CA 2.199 57.557 55.300 0.097 0.000 1.114 291 M CB -0.829 31.839 32.600 0.113 0.000 1.387 291 M HN 0.404 nan 8.290 nan 0.000 0.420 292 H N 0.430 119.564 119.070 0.107 0.000 2.333 292 H HA 0.073 4.629 4.556 0.000 0.000 0.302 292 H C 2.174 177.532 175.328 0.049 0.000 1.075 292 H CA 2.104 58.220 56.048 0.113 0.000 1.348 292 H CB -0.057 29.842 29.762 0.229 0.000 1.393 292 H HN 0.252 nan 8.280 nan 0.000 0.509 293 M N -0.070 119.577 119.600 0.078 0.000 2.159 293 M HA -0.066 4.414 4.480 -0.000 0.000 0.263 293 M C 2.526 178.795 176.300 -0.052 0.000 1.063 293 M CA 1.329 56.601 55.300 -0.047 0.000 1.110 293 M CB -1.147 31.261 32.600 -0.320 0.000 1.374 293 M HN 0.472 nan 8.290 nan 0.000 0.411 294 G N -0.369 108.396 108.800 -0.058 0.000 2.418 294 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.217 294 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.217 294 G C 1.615 176.387 174.900 -0.214 0.000 1.158 294 G CA 1.225 46.255 45.100 -0.116 0.000 0.771 294 G HN 0.550 nan 8.290 nan 0.000 0.545 295 A N 0.524 123.282 122.820 -0.104 0.000 1.930 295 A HA 0.121 4.441 4.320 -0.000 0.000 0.217 295 A C 2.398 179.923 177.584 -0.099 0.000 1.175 295 A CA 1.141 53.138 52.037 -0.067 0.000 0.627 295 A CB -0.298 18.791 19.000 0.149 0.000 0.815 295 A HN 0.377 nan 8.150 nan 0.000 0.443 296 I N -0.621 119.925 120.570 -0.040 0.000 2.179 296 I HA -0.293 3.877 4.170 -0.000 0.000 0.242 296 I C 2.695 178.759 176.117 -0.088 0.000 1.088 296 I CA 1.413 62.697 61.300 -0.027 0.000 1.357 296 I CB -0.354 37.655 38.000 0.016 0.000 1.051 296 I HN 0.393 nan 8.210 nan 0.000 0.409 297 Q N 0.374 120.101 119.800 -0.122 0.000 2.364 297 Q HA -0.142 4.198 4.340 -0.000 0.000 0.207 297 Q C 1.406 177.268 176.000 -0.230 0.000 0.970 297 Q CA 1.088 56.809 55.803 -0.135 0.000 0.888 297 Q CB -0.222 28.448 28.738 -0.113 0.000 0.951 297 Q HN 0.647 nan 8.270 nan 0.000 0.469 298 N N -1.020 117.427 118.700 -0.422 0.000 2.412 298 N HA 0.037 4.777 4.740 -0.000 0.000 0.184 298 N C 0.713 175.953 175.510 -0.450 0.000 1.101 298 N CA 0.291 52.945 53.050 -0.661 0.000 0.881 298 N CB 0.669 38.181 38.487 -1.625 0.000 0.969 298 N HN 0.250 nan 8.380 nan 0.000 0.459 299 G N 0.401 109.068 108.800 -0.222 0.000 2.136 299 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.242 299 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.242 299 G C 0.330 175.333 174.900 0.171 0.000 0.989 299 G CA -0.025 45.068 45.100 -0.012 0.000 0.682 299 G HN 0.349 nan 8.290 nan 0.000 0.522 300 W N -0.293 121.006 121.300 -0.002 0.000 2.640 300 W HA 0.537 5.197 4.660 -0.000 0.000 0.268 300 W C 1.283 177.796 176.519 -0.010 0.000 1.263 300 W CA 0.183 57.523 57.345 -0.008 0.000 1.344 300 W CB -0.129 29.323 29.460 -0.013 0.000 1.093 300 W HN 0.218 nan 8.180 nan 0.000 0.603 301 L N -0.366 120.979 121.223 0.204 0.000 2.401 301 L HA 0.643 4.982 4.340 -0.000 0.000 0.266 301 L C 0.295 177.205 176.870 0.067 0.000 0.991 301 L CA -1.126 53.782 54.840 0.114 0.000 0.818 301 L CB 1.486 43.606 42.059 0.102 0.000 1.321 301 L HN -0.346 nan 8.230 nan 0.000 0.413 302 A N 1.263 124.110 122.820 0.045 0.000 2.366 302 A HA 0.181 4.501 4.320 -0.000 0.000 0.249 302 A C 0.936 178.522 177.584 0.004 0.000 1.084 302 A CA -0.095 51.956 52.037 0.022 0.000 0.794 302 A CB 0.377 19.386 19.000 0.015 0.000 1.034 302 A HN 0.940 nan 8.150 nan 0.000 0.491 303 E N 0.400 120.595 120.200 -0.007 0.000 2.265 303 E HA -0.170 4.180 4.350 -0.000 0.000 0.196 303 E C 2.034 178.596 176.600 -0.064 0.000 0.996 303 E CA 1.383 57.763 56.400 -0.033 0.000 0.832 303 E CB -0.056 29.635 29.700 -0.016 0.000 0.756 303 E HN 0.877 nan 8.360 nan 0.000 0.491 304 S N -0.215 115.460 115.700 -0.042 0.000 2.469 304 S HA -0.126 4.344 4.470 -0.000 0.000 0.238 304 S C 2.010 176.568 174.600 -0.070 0.000 0.998 304 S CA 0.804 58.974 58.200 -0.050 0.000 0.957 304 S CB -0.150 63.033 63.200 -0.028 0.000 0.764 304 S HN 0.164 nan 8.310 nan 0.000 0.514 305 V N 1.753 121.631 119.914 -0.060 0.000 2.594 305 V HA -0.114 4.006 4.120 -0.000 0.000 0.253 305 V C 2.060 178.053 176.094 -0.167 0.000 1.069 305 V CA 1.614 63.883 62.300 -0.051 0.000 1.082 305 V CB -0.600 31.251 31.823 0.047 0.000 0.680 305 V HN 0.614 nan 8.190 nan 0.000 0.469 306 I N -0.619 119.776 120.570 -0.292 0.000 2.142 306 I HA -0.283 3.887 4.170 -0.000 0.000 0.240 306 I C 2.292 178.227 176.117 -0.303 0.000 1.078 306 I CA 1.866 62.848 61.300 -0.530 0.000 1.343 306 I CB -0.374 37.219 38.000 -0.678 0.000 1.046 306 I HN 0.252 nan 8.210 nan 0.000 0.405 307 L N 0.216 121.332 121.223 -0.179 0.000 2.141 307 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 307 L C 2.578 179.393 176.870 -0.093 0.000 1.094 307 L CA 1.239 56.017 54.840 -0.103 0.000 0.763 307 L CB -0.562 41.458 42.059 -0.065 0.000 0.908 307 L HN 0.355 nan 8.230 nan 0.000 0.437 308 E N 0.318 120.456 120.200 -0.102 0.000 2.072 308 E HA -0.225 4.125 4.350 -0.000 0.000 0.191 308 E C 2.315 178.837 176.600 -0.130 0.000 0.985 308 E CA 1.491 57.836 56.400 -0.092 0.000 0.801 308 E CB 0.102 29.761 29.700 -0.068 0.000 0.750 308 E HN 0.479 nan 8.360 nan 0.000 0.452 309 S N 0.557 116.158 115.700 -0.166 0.000 2.370 309 S HA -0.169 4.301 4.470 -0.000 0.000 0.226 309 S C 2.075 176.514 174.600 -0.269 0.000 1.033 309 S CA 1.166 59.221 58.200 -0.241 0.000 1.011 309 S CB -0.587 62.426 63.200 -0.312 0.000 0.852 309 S HN 0.325 nan 8.310 nan 0.000 0.457 310 L N 0.918 122.096 121.223 -0.075 0.000 2.109 310 L HA -0.023 4.317 4.340 -0.000 0.000 0.207 310 L C 2.989 179.894 176.870 0.059 0.000 1.086 310 L CA 1.427 56.341 54.840 0.122 0.000 0.760 310 L CB -1.275 40.855 42.059 0.118 0.000 0.910 310 L HN 0.345 nan 8.230 nan 0.000 0.437 311 T N 0.249 114.786 114.554 -0.029 0.000 2.788 311 T HA -0.181 4.169 4.350 -0.000 0.000 0.268 311 T C 2.071 176.732 174.700 -0.065 0.000 1.044 311 T CA 1.274 63.355 62.100 -0.033 0.000 1.139 311 T CB -0.214 68.627 68.868 -0.046 0.000 0.867 311 T HN 0.444 nan 8.240 nan 0.000 0.454 312 A N 1.154 123.875 122.820 -0.165 0.000 1.917 312 A HA -0.086 4.234 4.320 -0.000 0.000 0.219 312 A C 1.923 179.403 177.584 -0.174 0.000 1.182 312 A CA 1.550 53.451 52.037 -0.227 0.000 0.633 312 A CB -1.008 17.770 19.000 -0.369 0.000 0.819 312 A HN 0.467 nan 8.150 nan 0.000 0.448 313 F N 0.402 120.344 119.950 -0.013 0.000 2.134 313 F HA -0.127 4.400 4.527 -0.000 0.000 0.299 313 F C 2.365 178.145 175.800 -0.033 0.000 1.097 313 F CA 1.510 59.501 58.000 -0.014 0.000 1.264 313 F CB -0.322 38.671 39.000 -0.011 0.000 1.001 313 F HN 0.067 nan 8.300 nan 0.000 0.479 314 K N 0.288 120.768 120.400 0.132 0.000 2.026 314 K HA -0.174 4.146 4.320 -0.000 0.000 0.208 314 K C 2.196 178.808 176.600 0.020 0.000 1.048 314 K CA 1.175 57.490 56.287 0.047 0.000 0.929 314 K CB -0.797 31.715 32.500 0.021 0.000 0.713 314 K HN 0.224 nan 8.250 nan 0.000 0.439 315 R N 0.778 121.282 120.500 0.006 0.000 2.105 315 R HA -0.095 4.245 4.340 -0.000 0.000 0.239 315 R C 1.940 178.242 176.300 0.003 0.000 1.135 315 R CA 1.479 57.575 56.100 -0.008 0.000 0.967 315 R CB -0.158 30.126 30.300 -0.027 0.000 0.861 315 R HN 0.186 nan 8.270 nan 0.000 0.442 316 A N -0.835 121.997 122.820 0.020 0.000 2.167 316 A HA 0.149 4.469 4.320 -0.000 0.000 0.214 316 A C 1.373 178.984 177.584 0.044 0.000 1.151 316 A CA 1.081 53.140 52.037 0.037 0.000 0.735 316 A CB 0.028 19.067 19.000 0.067 0.000 0.802 316 A HN 0.605 nan 8.150 nan 0.000 0.467 317 G N -2.688 106.131 108.800 0.032 0.000 2.205 317 G HA2 0.216 4.176 3.960 -0.000 0.000 0.180 317 G HA3 0.216 4.176 3.960 -0.000 0.000 0.180 317 G C 0.314 175.202 174.900 -0.020 0.000 1.004 317 G CA 0.017 45.122 45.100 0.009 0.000 0.670 317 G HN 1.396 nan 8.290 nan 0.000 0.496 318 A N 0.334 123.146 122.820 -0.014 0.000 2.425 318 A HA 0.575 4.895 4.320 -0.000 0.000 0.249 318 A C 1.058 178.517 177.584 -0.207 0.000 1.084 318 A CA 0.679 52.647 52.037 -0.114 0.000 0.781 318 A CB 0.355 19.307 19.000 -0.079 0.000 1.019 318 A HN 0.177 nan 8.150 nan 0.000 0.490 319 D N 1.153 121.302 120.400 -0.418 0.000 2.271 319 D HA 0.165 4.805 4.640 -0.000 0.000 0.206 319 D C 0.835 176.802 176.300 -0.556 0.000 0.967 319 D CA 1.553 55.262 54.000 -0.485 0.000 0.867 319 D CB 0.483 40.922 40.800 -0.601 0.000 0.960 319 D HN 0.706 nan 8.370 nan 0.000 0.509 320 G N 0.153 108.497 108.800 -0.760 0.000 2.698 320 G HA2 0.577 4.537 3.960 -0.000 0.000 0.293 320 G HA3 0.577 4.537 3.960 -0.000 0.000 0.293 320 G C -1.605 173.186 174.900 -0.181 0.000 1.437 320 G CA -0.639 44.259 45.100 -0.337 0.000 0.852 320 G HN -0.015 nan 8.290 nan 0.000 0.499 321 I N 0.493 121.000 120.570 -0.104 0.000 2.478 321 I HA 0.298 4.468 4.170 -0.000 0.000 0.287 321 I C -0.906 175.074 176.117 -0.229 0.000 1.042 321 I CA -0.674 60.497 61.300 -0.215 0.000 1.067 321 I CB 2.188 40.065 38.000 -0.205 0.000 1.233 321 I HN 0.140 nan 8.210 nan 0.000 0.431 322 L N 5.523 126.534 121.223 -0.353 0.000 2.315 322 L HA 0.525 4.865 4.340 -0.000 0.000 0.283 322 L C 0.355 176.913 176.870 -0.520 0.000 1.089 322 L CA 0.428 54.931 54.840 -0.562 0.000 0.833 322 L CB 0.926 42.382 42.059 -1.005 0.000 1.170 322 L HN 0.603 nan 8.230 nan 0.000 0.442 323 T N 1.547 115.845 114.554 -0.428 0.000 3.032 323 T HA 0.346 4.696 4.350 -0.000 0.000 0.312 323 T C 0.572 175.085 174.700 -0.311 0.000 1.078 323 T CA -0.379 61.581 62.100 -0.233 0.000 1.028 323 T CB 0.448 69.340 68.868 0.039 0.000 1.091 323 T HN 0.378 nan 8.240 nan 0.000 0.457 324 Y N 3.000 123.216 120.300 -0.141 0.000 2.574 324 Y HA 0.156 4.706 4.550 0.000 0.000 0.294 324 Y C 1.354 177.105 175.900 -0.249 0.000 1.142 324 Y CA 0.447 58.326 58.100 -0.368 0.000 1.314 324 Y CB -0.326 37.638 38.460 -0.828 0.000 0.991 324 Y HN 0.652 nan 8.280 nan 0.000 0.555 325 F N -0.771 119.324 119.950 0.242 0.000 2.802 325 F HA 0.130 4.657 4.527 -0.000 0.000 0.300 325 F C 2.117 177.957 175.800 0.067 0.000 1.168 325 F CA 0.061 58.195 58.000 0.223 0.000 1.433 325 F CB -0.754 38.370 39.000 0.207 0.000 1.115 325 F HN 0.036 nan 8.300 nan 0.000 0.582 326 A N 0.284 123.160 122.820 0.094 0.000 1.908 326 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 326 A C 2.411 180.004 177.584 0.016 0.000 1.181 326 A CA 1.861 53.898 52.037 -0.001 0.000 0.627 326 A CB -0.556 18.349 19.000 -0.159 0.000 0.818 326 A HN 0.354 nan 8.150 nan 0.000 0.445 327 K N -0.452 119.954 120.400 0.010 0.000 2.026 327 K HA -0.210 4.110 4.320 -0.000 0.000 0.208 327 K C 2.252 178.933 176.600 0.136 0.000 1.048 327 K CA 1.680 58.023 56.287 0.092 0.000 0.929 327 K CB -0.246 32.365 32.500 0.186 0.000 0.713 327 K HN 0.650 nan 8.250 nan 0.000 0.439 328 Q N -0.108 119.800 119.800 0.179 0.000 2.096 328 Q HA -0.159 4.181 4.340 -0.000 0.000 0.204 328 Q C 2.143 178.215 176.000 0.120 0.000 0.982 328 Q CA 1.674 57.585 55.803 0.179 0.000 0.850 328 Q CB -0.208 28.698 28.738 0.279 0.000 0.901 328 Q HN 0.417 nan 8.270 nan 0.000 0.422 329 A N 1.148 124.040 122.820 0.119 0.000 1.898 329 A HA -0.061 4.259 4.320 -0.000 0.000 0.216 329 A C 2.332 179.946 177.584 0.050 0.000 1.181 329 A CA 1.458 53.533 52.037 0.064 0.000 0.620 329 A CB -0.798 18.243 19.000 0.068 0.000 0.819 329 A HN 0.389 nan 8.150 nan 0.000 0.442 330 A N -0.124 122.729 122.820 0.056 0.000 1.933 330 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 330 A C 1.902 179.517 177.584 0.051 0.000 1.175 330 A CA 1.696 53.761 52.037 0.046 0.000 0.628 330 A CB -0.521 18.508 19.000 0.049 0.000 0.814 330 A HN 0.641 nan 8.150 nan 0.000 0.444 331 E N -0.459 119.780 120.200 0.065 0.000 2.077 331 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 331 E C 2.307 178.933 176.600 0.044 0.000 0.989 331 E CA 1.461 57.897 56.400 0.060 0.000 0.800 331 E CB -0.189 29.555 29.700 0.073 0.000 0.746 331 E HN 0.741 nan 8.360 nan 0.000 0.452 332 Q N 0.306 120.130 119.800 0.040 0.000 2.119 332 Q HA -0.108 4.232 4.340 -0.000 0.000 0.201 332 Q C 2.325 178.337 176.000 0.019 0.000 0.972 332 Q CA 0.881 56.699 55.803 0.025 0.000 0.847 332 Q CB -0.017 28.728 28.738 0.013 0.000 0.903 332 Q HN 0.290 nan 8.270 nan 0.000 0.433 333 L N 0.441 121.676 121.223 0.020 0.000 2.083 333 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 333 L C 2.673 179.554 176.870 0.018 0.000 1.083 333 L CA 1.228 56.078 54.840 0.016 0.000 0.752 333 L CB -0.399 41.670 42.059 0.016 0.000 0.899 333 L HN 0.214 nan 8.230 nan 0.000 0.433 334 R N -0.030 120.484 120.500 0.023 0.000 2.115 334 R HA -0.107 4.233 4.340 -0.000 0.000 0.230 334 R C 2.221 178.533 176.300 0.021 0.000 1.111 334 R CA 0.884 56.997 56.100 0.023 0.000 0.976 334 R CB -0.067 30.250 30.300 0.028 0.000 0.870 334 R HN 0.168 nan 8.270 nan 0.000 0.445 335 R N 0.325 120.838 120.500 0.021 0.000 2.235 335 R HA 0.130 4.470 4.340 -0.000 0.000 0.213 335 R C 0.547 176.856 176.300 0.016 0.000 1.059 335 R CA 1.037 57.148 56.100 0.019 0.000 0.997 335 R CB 0.487 30.799 30.300 0.020 0.000 0.884 335 R HN 0.471 nan 8.270 nan 0.000 0.462 336 G N 0.000 108.809 108.800 0.014 0.000 5.446 336 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 336 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 336 G CA 0.000 nan 45.100 nan 0.000 0.502 336 G HN 0.000 nan 8.290 nan 0.000 0.925