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 1w5n_1_B DATA FIRST_RESID 6 DATA SEQUENCE ANRAYPYTRL RRNRRDDFSR RLVRENVLTV DDLILPVFVL DGVNQRESIP DATA SEQUENCE SMPGVERLSI DQLLIEAEEW VALGIPALAL FPVTPVEKKS LDAAEAYNPE DATA SEQUENCE GIAQRATRAL RERFPELGII TDVALCPFTT HGQCGILDDD GYVLNDVSID DATA SEQUENCE VLVRQALSHA EAGAQVVAPS DMMDGRIGAI REALESAGHT NVRVMAYSAK DATA SEQUENCE YASAYYGPFR DAVGSXXXXX 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 0.000 177.575 177.584 -0.015 0.000 1.274 6 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 6 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 7 N N 0.013 118.705 118.700 -0.013 0.000 2.708 7 N HA -0.199 4.541 4.740 0.000 0.000 0.249 7 N C -0.051 175.449 175.510 -0.017 0.000 1.097 7 N CA 0.925 53.963 53.050 -0.020 0.000 0.710 7 N CB -0.980 37.483 38.487 -0.039 0.000 1.032 7 N HN 0.731 nan 8.380 nan 0.000 0.551 8 R N 0.801 121.302 120.500 0.002 0.000 2.449 8 R HA 0.489 4.830 4.340 0.000 0.000 0.296 8 R C -0.023 176.305 176.300 0.048 0.000 1.047 8 R CA 0.364 56.477 56.100 0.022 0.000 1.018 8 R CB 0.741 31.059 30.300 0.030 0.000 0.962 8 R HN 0.253 nan 8.270 nan 0.000 0.428 9 A N 3.450 126.315 122.820 0.075 0.000 2.398 9 A HA 0.226 4.547 4.320 0.000 0.000 0.301 9 A C -1.296 176.417 177.584 0.215 0.000 1.041 9 A CA -0.770 51.343 52.037 0.127 0.000 0.711 9 A CB 0.825 19.881 19.000 0.093 0.000 1.240 9 A HN 0.748 nan 8.150 nan 0.000 0.420 10 Y N 4.650 125.001 120.300 0.084 0.000 2.702 10 Y HA 0.330 4.881 4.550 0.000 0.000 0.336 10 Y C -1.126 174.841 175.900 0.112 0.000 1.235 10 Y CA -0.281 57.867 58.100 0.079 0.000 1.492 10 Y CB 0.911 39.394 38.460 0.038 0.000 1.308 10 Y HN 0.543 nan 8.280 nan 0.000 0.589 11 P HA 0.025 nan 4.420 nan 0.000 0.267 11 P C 0.482 177.568 177.300 -0.357 0.000 1.289 11 P CA 0.600 63.141 63.100 -0.932 0.000 0.866 11 P CB 0.122 31.191 31.700 -1.053 0.000 1.309 12 Y N 1.077 121.274 120.300 -0.171 0.000 2.181 12 Y HA -0.078 4.472 4.550 0.000 0.000 0.288 12 Y C 1.185 177.056 175.900 -0.048 0.000 1.146 12 Y CA 1.247 59.295 58.100 -0.086 0.000 1.164 12 Y CB -1.100 37.329 38.460 -0.051 0.000 0.982 12 Y HN -0.133 nan 8.280 nan 0.000 0.515 13 T N 2.572 117.217 114.554 0.151 0.000 2.743 13 T HA 0.455 4.805 4.350 0.000 0.000 0.292 13 T C -0.282 174.487 174.700 0.115 0.000 0.972 13 T CA -0.653 61.512 62.100 0.108 0.000 0.967 13 T CB 0.524 69.454 68.868 0.103 0.000 0.926 13 T HN 0.050 nan 8.240 nan 0.000 0.459 14 R N 3.347 123.898 120.500 0.085 0.000 2.371 14 R HA 0.344 4.684 4.340 0.000 0.000 0.312 14 R C 0.811 177.150 176.300 0.065 0.000 0.980 14 R CA -0.497 55.669 56.100 0.109 0.000 0.867 14 R CB 1.067 31.416 30.300 0.081 0.000 1.163 14 R HN 0.571 nan 8.270 nan 0.000 0.492 15 L N 1.925 123.185 121.223 0.061 0.000 2.362 15 L HA -0.068 4.272 4.340 0.000 0.000 0.219 15 L C 1.932 178.809 176.870 0.011 0.000 1.134 15 L CA 1.163 56.020 54.840 0.028 0.000 0.807 15 L CB -0.202 41.869 42.059 0.020 0.000 0.927 15 L HN 0.431 nan 8.230 nan 0.000 0.447 16 R N -0.140 120.372 120.500 0.019 0.000 2.237 16 R HA -0.070 4.270 4.340 0.000 0.000 0.219 16 R C 2.261 178.556 176.300 -0.009 0.000 1.080 16 R CA 0.563 56.665 56.100 0.003 0.000 0.995 16 R CB -0.150 30.157 30.300 0.013 0.000 0.875 16 R HN 0.404 nan 8.270 nan 0.000 0.462 17 R N 0.528 121.026 120.500 -0.004 0.000 2.073 17 R HA -0.058 4.282 4.340 0.000 0.000 0.234 17 R C 1.696 177.967 176.300 -0.047 0.000 1.134 17 R CA 1.237 57.329 56.100 -0.014 0.000 0.952 17 R CB -0.327 29.972 30.300 -0.002 0.000 0.850 17 R HN 0.229 nan 8.270 nan 0.000 0.433 18 N N 0.977 119.643 118.700 -0.055 0.000 2.289 18 N HA -0.129 4.611 4.740 0.000 0.000 0.184 18 N C 1.496 176.928 175.510 -0.130 0.000 1.016 18 N CA 1.073 54.061 53.050 -0.103 0.000 0.872 18 N CB -0.148 38.292 38.487 -0.079 0.000 0.973 18 N HN 0.275 nan 8.380 nan 0.000 0.433 19 R N 0.379 120.828 120.500 -0.084 0.000 2.307 19 R HA 0.074 4.414 4.340 0.000 0.000 0.199 19 R C 1.824 178.076 176.300 -0.080 0.000 1.000 19 R CA 0.123 56.176 56.100 -0.079 0.000 1.023 19 R CB 0.051 30.322 30.300 -0.048 0.000 0.908 19 R HN 0.054 nan 8.270 nan 0.000 0.473 20 R N 1.287 121.738 120.500 -0.081 0.000 2.096 20 R HA -0.048 4.292 4.340 0.000 0.000 0.235 20 R C -0.211 176.059 176.300 -0.050 0.000 1.127 20 R CA 1.401 57.472 56.100 -0.048 0.000 0.968 20 R CB 0.150 30.434 30.300 -0.026 0.000 0.861 20 R HN 0.058 nan 8.270 nan 0.000 0.440 21 D N -1.240 119.090 120.400 -0.117 0.000 2.575 21 D HA 0.055 4.695 4.640 0.000 0.000 0.236 21 D C -0.319 175.888 176.300 -0.156 0.000 1.075 21 D CA -0.441 53.508 54.000 -0.086 0.000 0.860 21 D CB 1.698 42.506 40.800 0.013 0.000 1.475 21 D HN -0.073 nan 8.370 nan 0.000 0.474 22 D N 0.676 121.052 120.400 -0.040 0.000 2.133 22 D HA -0.218 4.422 4.640 0.000 0.000 0.195 22 D C 1.899 178.160 176.300 -0.065 0.000 0.997 22 D CA 1.488 55.467 54.000 -0.035 0.000 0.840 22 D CB -0.073 40.746 40.800 0.032 0.000 0.947 22 D HN 0.489 nan 8.370 nan 0.000 0.452 23 F N 0.436 120.386 119.950 0.000 0.000 2.171 23 F HA -0.064 4.463 4.527 0.000 0.000 0.300 23 F C 2.309 178.109 175.800 0.001 0.000 1.090 23 F CA 1.499 59.499 58.000 0.001 0.000 1.293 23 F CB -1.083 37.917 39.000 0.001 0.000 1.013 23 F HN 0.007 nan 8.300 nan 0.000 0.486 24 S N 0.662 115.590 115.700 -1.285 0.000 2.395 24 S HA -0.019 4.451 4.470 0.000 0.000 0.225 24 S C 1.970 176.358 174.600 -0.354 0.000 1.027 24 S CA 0.364 58.053 58.200 -0.852 0.000 0.965 24 S CB -0.677 61.966 63.200 -0.929 0.000 0.812 24 S HN 0.476 nan 8.310 nan 0.000 0.482 25 R N 1.406 121.735 120.500 -0.284 0.000 2.091 25 R HA 0.013 4.353 4.340 0.000 0.000 0.238 25 R C 2.718 178.961 176.300 -0.095 0.000 1.136 25 R CA 1.641 57.654 56.100 -0.146 0.000 0.959 25 R CB -0.326 29.910 30.300 -0.108 0.000 0.856 25 R HN 0.457 nan 8.270 nan 0.000 0.437 26 R N 0.508 120.960 120.500 -0.080 0.000 2.075 26 R HA -0.062 4.278 4.340 0.000 0.000 0.232 26 R C 2.413 178.703 176.300 -0.016 0.000 1.126 26 R CA 1.095 57.179 56.100 -0.028 0.000 0.963 26 R CB -0.367 29.940 30.300 0.012 0.000 0.858 26 R HN 0.198 nan 8.270 nan 0.000 0.435 27 L N 0.528 121.738 121.223 -0.021 0.000 2.046 27 L HA -0.147 4.193 4.340 0.000 0.000 0.208 27 L C 2.242 179.105 176.870 -0.012 0.000 1.077 27 L CA 1.209 56.052 54.840 0.006 0.000 0.747 27 L CB -0.331 41.746 42.059 0.031 0.000 0.896 27 L HN 0.193 nan 8.230 nan 0.000 0.432 28 V N -3.078 116.812 119.914 -0.039 0.000 3.647 28 V HA 0.095 4.215 4.120 0.000 0.000 0.279 28 V C 1.271 177.349 176.094 -0.027 0.000 1.314 28 V CA -0.346 61.936 62.300 -0.031 0.000 1.125 28 V CB -0.580 31.218 31.823 -0.041 0.000 0.907 28 V HN 0.262 nan 8.190 nan 0.000 0.434 29 R N 1.463 121.946 120.500 -0.028 0.000 2.504 29 R HA -0.004 4.336 4.340 0.000 0.000 0.291 29 R C 0.984 177.274 176.300 -0.017 0.000 0.974 29 R CA 0.684 56.769 56.100 -0.025 0.000 1.077 29 R CB 0.301 30.587 30.300 -0.022 0.000 0.926 29 R HN 0.591 nan 8.270 nan 0.000 0.407 30 E N 2.443 122.632 120.200 -0.018 0.000 2.230 30 E HA 0.007 4.357 4.350 0.000 0.000 0.192 30 E C -0.148 176.444 176.600 -0.012 0.000 0.987 30 E CA 0.539 56.931 56.400 -0.014 0.000 0.841 30 E CB 0.258 29.949 29.700 -0.015 0.000 0.783 30 E HN 0.559 nan 8.360 nan 0.000 0.481 31 N N -0.128 118.563 118.700 -0.014 0.000 2.331 31 N HA 0.282 5.022 4.740 0.000 0.000 0.280 31 N C -1.452 174.051 175.510 -0.011 0.000 1.155 31 N CA -0.378 52.664 53.050 -0.012 0.000 0.822 31 N CB 3.002 41.481 38.487 -0.013 0.000 1.619 31 N HN -0.136 nan 8.380 nan 0.000 0.476 32 V N -0.784 119.125 119.914 -0.008 0.000 2.711 32 V HA 0.502 4.622 4.120 0.000 0.000 0.304 32 V C -0.560 175.532 176.094 -0.003 0.000 1.097 32 V CA -1.022 61.274 62.300 -0.006 0.000 0.906 32 V CB 1.631 33.451 31.823 -0.004 0.000 1.015 32 V HN 0.542 nan 8.190 nan 0.000 0.427 33 L N 4.736 125.959 121.223 -0.001 0.000 2.397 33 L HA 0.831 5.171 4.340 0.000 0.000 0.271 33 L C 0.601 177.474 176.870 0.004 0.000 1.148 33 L CA 1.438 56.281 54.840 0.005 0.000 0.825 33 L CB 1.390 43.455 42.059 0.010 0.000 1.117 33 L HN 1.239 nan 8.230 nan 0.000 0.456 34 T N 0.869 115.425 114.554 0.003 0.000 2.883 34 T HA 0.263 4.613 4.350 0.000 0.000 0.296 34 T C 0.715 175.418 174.700 0.005 0.000 1.117 34 T CA -0.139 61.964 62.100 0.005 0.000 1.006 34 T CB 1.104 69.974 68.868 0.003 0.000 1.191 34 T HN 0.384 nan 8.240 nan 0.000 0.508 35 V N 0.927 120.845 119.914 0.007 0.000 2.568 35 V HA -0.122 3.998 4.120 0.000 0.000 0.253 35 V C 1.741 177.834 176.094 -0.001 0.000 1.072 35 V CA 2.395 64.698 62.300 0.006 0.000 1.084 35 V CB -0.931 30.898 31.823 0.011 0.000 0.676 35 V HN 0.925 nan 8.190 nan 0.000 0.469 36 D N -0.004 120.397 120.400 0.001 0.000 2.350 36 D HA -0.092 4.548 4.640 0.000 0.000 0.216 36 D C 1.497 177.798 176.300 0.002 0.000 0.968 36 D CA 0.968 54.970 54.000 0.003 0.000 0.894 36 D CB -0.228 40.575 40.800 0.006 0.000 0.909 36 D HN 0.549 nan 8.370 nan 0.000 0.520 37 D N -0.247 120.149 120.400 -0.007 0.000 2.340 37 D HA 0.058 4.698 4.640 0.000 0.000 0.220 37 D C 0.457 176.745 176.300 -0.020 0.000 1.039 37 D CA 0.117 54.106 54.000 -0.018 0.000 0.866 37 D CB 0.774 41.561 40.800 -0.021 0.000 0.913 37 D HN 0.229 nan 8.370 nan 0.000 0.523 38 L N 1.078 122.286 121.223 -0.025 0.000 2.307 38 L HA 0.487 4.827 4.340 0.000 0.000 0.284 38 L C -0.185 176.626 176.870 -0.098 0.000 1.023 38 L CA -0.586 54.219 54.840 -0.057 0.000 0.810 38 L CB 2.180 44.209 42.059 -0.049 0.000 1.231 38 L HN -0.322 nan 8.230 nan 0.000 0.423 39 I N 4.027 124.503 120.570 -0.157 0.000 2.447 39 I HA 0.271 4.441 4.170 0.000 0.000 0.287 39 I C -0.860 175.062 176.117 -0.325 0.000 1.023 39 I CA -0.645 60.521 61.300 -0.224 0.000 1.083 39 I CB 2.355 40.220 38.000 -0.225 0.000 1.245 39 I HN 0.341 nan 8.210 nan 0.000 0.434 40 L N 9.961 130.958 121.223 -0.376 0.000 2.255 40 L HA 0.584 4.924 4.340 0.000 0.000 0.289 40 L C -2.521 174.062 176.870 -0.478 0.000 1.046 40 L CA -1.794 52.754 54.840 -0.487 0.000 0.816 40 L CB 0.602 42.247 42.059 -0.690 0.000 1.197 40 L HN 0.236 nan 8.230 nan 0.000 0.427 41 P HA 0.266 nan 4.420 nan 0.000 0.280 41 P C -1.294 175.827 177.300 -0.299 0.000 1.244 41 P CA -0.191 62.709 63.100 -0.334 0.000 0.784 41 P CB 1.252 32.701 31.700 -0.418 0.000 0.913 42 V N 3.819 123.602 119.914 -0.219 0.000 2.656 42 V HA 0.427 4.547 4.120 0.000 0.000 0.307 42 V C -0.453 175.505 176.094 -0.226 0.000 1.051 42 V CA -0.524 61.667 62.300 -0.182 0.000 0.893 42 V CB 1.385 33.181 31.823 -0.045 0.000 0.999 42 V HN 0.295 nan 8.190 nan 0.000 0.426 43 F N 2.844 122.892 119.950 0.165 0.000 2.405 43 F HA 0.605 5.132 4.527 0.000 0.000 0.355 43 F C 0.161 176.008 175.800 0.079 0.000 1.121 43 F CA -0.696 57.367 58.000 0.105 0.000 1.112 43 F CB 1.550 40.548 39.000 -0.003 0.000 1.126 43 F HN 0.150 nan 8.300 nan 0.000 0.481 44 V N 5.456 125.503 119.914 0.220 0.000 2.409 44 V HA 0.396 4.516 4.120 0.000 0.000 0.291 44 V C 0.073 176.232 176.094 0.109 0.000 1.020 44 V CA -0.841 61.543 62.300 0.140 0.000 0.848 44 V CB 1.501 33.384 31.823 0.099 0.000 0.990 44 V HN 0.579 nan 8.190 nan 0.000 0.430 45 L N 2.640 123.916 121.223 0.087 0.000 2.399 45 L HA 0.499 4.840 4.340 0.000 0.000 0.265 45 L C 0.283 177.182 176.870 0.048 0.000 1.089 45 L CA -0.451 54.423 54.840 0.056 0.000 0.802 45 L CB 1.202 43.287 42.059 0.044 0.000 1.180 45 L HN 0.590 nan 8.230 nan 0.000 0.454 46 D N -0.020 120.401 120.400 0.036 0.000 2.360 46 D HA 0.501 5.141 4.640 0.000 0.000 0.242 46 D C 0.341 176.656 176.300 0.025 0.000 1.184 46 D CA 1.340 55.358 54.000 0.031 0.000 0.930 46 D CB 1.063 41.877 40.800 0.025 0.000 1.161 46 D HN 0.741 nan 8.370 nan 0.000 0.447 47 G N -0.681 108.132 108.800 0.021 0.000 2.627 47 G HA2 0.041 4.001 3.960 0.000 0.000 0.214 47 G HA3 0.041 4.001 3.960 0.000 0.000 0.214 47 G C -1.152 173.758 174.900 0.018 0.000 1.331 47 G CA -0.360 44.749 45.100 0.016 0.000 0.891 47 G HN 1.053 nan 8.290 nan 0.000 0.539 48 V N -0.039 119.883 119.914 0.014 0.000 3.049 48 V HA 0.700 4.820 4.120 0.000 0.000 0.309 48 V C 0.452 176.552 176.094 0.011 0.000 1.148 48 V CA 0.416 62.724 62.300 0.013 0.000 0.990 48 V CB 1.741 33.569 31.823 0.009 0.000 1.039 48 V HN 1.687 nan 8.190 nan 0.000 0.430 49 N N 2.579 121.285 118.700 0.010 0.000 2.708 49 N HA -0.187 4.553 4.740 0.000 0.000 0.251 49 N C -0.518 174.998 175.510 0.011 0.000 1.017 49 N CA 1.081 54.136 53.050 0.009 0.000 0.742 49 N CB -0.659 37.831 38.487 0.005 0.000 0.943 49 N HN 0.687 nan 8.380 nan 0.000 0.539 50 Q N 0.248 120.057 119.800 0.016 0.000 2.310 50 Q HA 0.507 4.847 4.340 0.000 0.000 0.270 50 Q C -0.314 175.701 176.000 0.024 0.000 1.025 50 Q CA -0.191 55.622 55.803 0.017 0.000 0.772 50 Q CB 1.645 30.392 28.738 0.016 0.000 1.253 50 Q HN 0.150 nan 8.270 nan 0.000 0.450 51 R N 1.872 122.386 120.500 0.022 0.000 2.686 51 R HA 0.622 4.962 4.340 0.000 0.000 0.283 51 R C -0.799 175.511 176.300 0.018 0.000 0.978 51 R CA -0.765 55.353 56.100 0.030 0.000 0.897 51 R CB 2.363 32.684 30.300 0.034 0.000 1.192 51 R HN 0.547 nan 8.270 nan 0.000 0.457 52 E N 0.615 120.824 120.200 0.015 0.000 2.272 52 E HA 0.297 4.647 4.350 0.000 0.000 0.269 52 E C -1.077 175.517 176.600 -0.009 0.000 0.877 52 E CA -0.584 55.813 56.400 -0.005 0.000 0.755 52 E CB 2.608 32.293 29.700 -0.025 0.000 1.192 52 E HN 0.330 nan 8.360 nan 0.000 0.422 53 S N 1.779 117.470 115.700 -0.015 0.000 2.586 53 S HA 0.403 4.873 4.470 0.000 0.000 0.274 53 S C -0.008 174.560 174.600 -0.054 0.000 1.281 53 S CA -0.470 57.719 58.200 -0.018 0.000 1.035 53 S CB 0.392 63.588 63.200 -0.007 0.000 0.962 53 S HN 0.313 nan 8.310 nan 0.000 0.512 54 I N 4.186 124.714 120.570 -0.071 0.000 2.330 54 I HA 0.266 4.436 4.170 0.000 0.000 0.289 54 I C -1.720 174.348 176.117 -0.081 0.000 1.001 54 I CA -2.270 58.956 61.300 -0.123 0.000 1.193 54 I CB 1.802 39.674 38.000 -0.213 0.000 1.345 54 I HN 0.434 nan 8.210 nan 0.000 0.461 55 P HA -0.162 nan 4.420 nan 0.000 0.215 55 P C 1.172 178.452 177.300 -0.033 0.000 1.153 55 P CA 1.216 64.288 63.100 -0.046 0.000 0.853 55 P CB 0.139 31.811 31.700 -0.047 0.000 0.788 56 S N -2.724 112.948 115.700 -0.048 0.000 2.605 56 S HA 0.214 4.684 4.470 0.000 0.000 0.217 56 S C 0.810 175.414 174.600 0.007 0.000 0.958 56 S CA -0.011 58.176 58.200 -0.020 0.000 0.919 56 S CB -0.729 62.454 63.200 -0.028 0.000 0.780 56 S HN 0.022 nan 8.310 nan 0.000 0.507 57 M N 2.672 122.270 119.600 -0.003 0.000 2.389 57 M HA 0.360 4.840 4.480 0.000 0.000 0.206 57 M C -3.040 173.339 176.300 0.131 0.000 0.976 57 M CA -1.832 53.510 55.300 0.069 0.000 0.648 57 M CB 1.747 34.262 32.600 -0.141 0.000 1.474 57 M HN -0.123 nan 8.290 nan 0.000 0.398 58 P HA 0.084 nan 4.420 nan 0.000 0.264 58 P C 1.027 178.458 177.300 0.218 0.000 1.193 58 P CA 1.265 64.443 63.100 0.130 0.000 0.763 58 P CB 0.694 32.437 31.700 0.072 0.000 0.810 59 G N 1.449 110.337 108.800 0.147 0.000 2.195 59 G HA2 -0.186 3.774 3.960 0.000 0.000 0.246 59 G HA3 -0.186 3.774 3.960 0.000 0.000 0.246 59 G C -0.128 174.853 174.900 0.135 0.000 0.984 59 G CA -0.090 45.111 45.100 0.168 0.000 0.633 59 G HN 0.545 nan 8.290 nan 0.000 0.525 60 V N 1.072 121.027 119.914 0.067 0.000 2.435 60 V HA 0.629 4.750 4.120 0.000 0.000 0.290 60 V C 0.085 176.206 176.094 0.045 0.000 1.030 60 V CA -0.648 61.660 62.300 0.014 0.000 0.881 60 V CB 1.698 33.433 31.823 -0.147 0.000 0.983 60 V HN 0.370 nan 8.190 nan 0.000 0.445 61 E N 3.422 123.681 120.200 0.099 0.000 2.212 61 E HA 0.526 4.877 4.350 0.000 0.000 0.268 61 E C -0.819 175.871 176.600 0.150 0.000 0.902 61 E CA -0.921 55.536 56.400 0.095 0.000 0.779 61 E CB 2.181 31.941 29.700 0.100 0.000 1.172 61 E HN 0.541 nan 8.360 nan 0.000 0.409 62 R N 2.162 122.723 120.500 0.102 0.000 2.438 62 R HA 0.389 4.729 4.340 0.000 0.000 0.287 62 R C -0.391 175.976 176.300 0.112 0.000 1.077 62 R CA -0.080 56.099 56.100 0.132 0.000 1.034 62 R CB 0.407 30.736 30.300 0.049 0.000 0.993 62 R HN 0.320 nan 8.270 nan 0.000 0.459 63 L N 1.766 123.069 121.223 0.133 0.000 2.410 63 L HA 0.321 4.661 4.340 0.000 0.000 0.270 63 L C 0.294 177.218 176.870 0.089 0.000 0.983 63 L CA -0.894 54.011 54.840 0.107 0.000 0.822 63 L CB 2.224 44.366 42.059 0.138 0.000 1.285 63 L HN 0.767 nan 8.230 nan 0.000 0.409 64 S N 1.573 117.310 115.700 0.062 0.000 2.600 64 S HA 0.305 4.775 4.470 0.000 0.000 0.265 64 S C 1.263 175.896 174.600 0.055 0.000 1.325 64 S CA -0.595 57.636 58.200 0.052 0.000 1.002 64 S CB 0.999 64.219 63.200 0.035 0.000 0.921 64 S HN 0.532 nan 8.310 nan 0.000 0.554 65 I N 1.548 122.148 120.570 0.050 0.000 2.151 65 I HA -0.259 3.911 4.170 0.000 0.000 0.243 65 I C 2.499 178.642 176.117 0.044 0.000 1.080 65 I CA 1.957 63.288 61.300 0.051 0.000 1.339 65 I CB -0.678 37.348 38.000 0.044 0.000 1.039 65 I HN 0.850 nan 8.210 nan 0.000 0.409 66 D N 0.540 120.958 120.400 0.029 0.000 2.149 66 D HA -0.248 4.392 4.640 0.000 0.000 0.198 66 D C 1.839 178.145 176.300 0.011 0.000 0.990 66 D CA 1.281 55.292 54.000 0.018 0.000 0.839 66 D CB -0.477 40.329 40.800 0.010 0.000 0.948 66 D HN 0.397 nan 8.370 nan 0.000 0.460 67 Q N 0.055 119.863 119.800 0.014 0.000 2.083 67 Q HA -0.013 4.327 4.340 0.000 0.000 0.198 67 Q C 2.479 178.465 176.000 -0.023 0.000 0.969 67 Q CA 0.295 56.097 55.803 -0.002 0.000 0.838 67 Q CB -0.609 28.140 28.738 0.018 0.000 0.900 67 Q HN 0.334 nan 8.270 nan 0.000 0.436 68 L N 0.697 121.935 121.223 0.025 0.000 2.012 68 L HA -0.156 4.184 4.340 0.000 0.000 0.210 68 L C 2.080 178.936 176.870 -0.023 0.000 1.073 68 L CA 1.583 56.449 54.840 0.043 0.000 0.748 68 L CB -0.707 41.426 42.059 0.124 0.000 0.891 68 L HN 0.142 nan 8.230 nan 0.000 0.431 69 L N -1.198 120.054 121.223 0.049 0.000 2.093 69 L HA -0.216 4.124 4.340 0.000 0.000 0.208 69 L C 2.514 179.431 176.870 0.078 0.000 1.085 69 L CA 1.288 56.211 54.840 0.139 0.000 0.755 69 L CB -0.475 41.648 42.059 0.107 0.000 0.904 69 L HN 0.290 nan 8.230 nan 0.000 0.435 70 I N -0.444 120.107 120.570 -0.032 0.000 2.179 70 I HA -0.247 3.923 4.170 0.000 0.000 0.242 70 I C 2.588 178.563 176.117 -0.236 0.000 1.088 70 I CA 1.159 62.410 61.300 -0.081 0.000 1.357 70 I CB -0.256 37.700 38.000 -0.073 0.000 1.051 70 I HN 0.246 nan 8.210 nan 0.000 0.409 71 E N 0.858 120.801 120.200 -0.428 0.000 2.150 71 E HA -0.139 4.211 4.350 0.000 0.000 0.193 71 E C 2.266 178.032 176.600 -1.390 0.000 0.985 71 E CA 1.230 57.112 56.400 -0.864 0.000 0.814 71 E CB -0.297 28.787 29.700 -1.027 0.000 0.752 71 E HN 0.481 nan 8.360 nan 0.000 0.466 72 A N 1.181 123.362 122.820 -1.066 0.000 2.125 72 A HA -0.205 4.115 4.320 0.000 0.000 0.219 72 A C 2.040 179.197 177.584 -0.713 0.000 1.156 72 A CA 1.384 52.953 52.037 -0.780 0.000 0.671 72 A CB -0.429 18.309 19.000 -0.437 0.000 0.794 72 A HN 0.238 nan 8.150 nan 0.000 0.459 73 E N -0.172 119.787 120.200 -0.402 0.000 2.077 73 E HA -0.190 4.160 4.350 0.000 0.000 0.193 73 E C 1.758 178.243 176.600 -0.192 0.000 0.989 73 E CA 1.169 57.474 56.400 -0.159 0.000 0.800 73 E CB -0.001 29.718 29.700 0.031 0.000 0.746 73 E HN 0.612 nan 8.360 nan 0.000 0.452 74 E N -0.073 119.945 120.200 -0.303 0.000 2.051 74 E HA -0.191 4.159 4.350 0.000 0.000 0.192 74 E C 1.903 178.487 176.600 -0.027 0.000 0.991 74 E CA 0.881 57.176 56.400 -0.174 0.000 0.799 74 E CB -0.316 29.251 29.700 -0.222 0.000 0.748 74 E HN 0.489 nan 8.360 nan 0.000 0.449 75 W N 0.885 122.118 121.300 -0.112 0.000 2.381 75 W HA -0.047 4.613 4.660 0.000 0.000 0.301 75 W C 2.373 178.809 176.519 -0.138 0.000 1.205 75 W CA 0.147 57.421 57.345 -0.119 0.000 1.285 75 W CB -1.319 28.051 29.460 -0.150 0.000 1.133 75 W HN -0.108 nan 8.180 nan 0.000 0.521 76 V N 1.188 121.098 119.914 -0.007 0.000 2.295 76 V HA -0.279 3.841 4.120 0.000 0.000 0.246 76 V C 2.579 178.675 176.094 0.003 0.000 1.049 76 V CA 2.468 64.733 62.300 -0.058 0.000 1.024 76 V CB -1.581 30.125 31.823 -0.196 0.000 0.648 76 V HN 0.129 nan 8.190 nan 0.000 0.447 77 A N -0.579 122.244 122.820 0.005 0.000 1.978 77 A HA -0.156 4.165 4.320 0.000 0.000 0.220 77 A C 2.149 179.755 177.584 0.036 0.000 1.170 77 A CA 1.678 53.730 52.037 0.025 0.000 0.636 77 A CB -0.526 18.486 19.000 0.019 0.000 0.810 77 A HN 0.534 nan 8.150 nan 0.000 0.448 78 L N -1.653 119.602 121.223 0.054 0.000 2.478 78 L HA 0.123 4.463 4.340 0.000 0.000 0.223 78 L C 1.754 178.650 176.870 0.044 0.000 1.140 78 L CA 0.653 55.529 54.840 0.060 0.000 0.842 78 L CB -0.129 41.987 42.059 0.094 0.000 0.953 78 L HN 0.609 nan 8.230 nan 0.000 0.452 79 G N 0.404 109.226 108.800 0.037 0.000 2.141 79 G HA2 -0.265 3.695 3.960 0.000 0.000 0.231 79 G HA3 -0.265 3.695 3.960 0.000 0.000 0.231 79 G C 0.261 175.169 174.900 0.013 0.000 0.984 79 G CA -0.384 44.730 45.100 0.024 0.000 0.660 79 G HN 0.238 nan 8.290 nan 0.000 0.525 80 I N 2.164 122.743 120.570 0.015 0.000 2.662 80 I HA 0.085 4.255 4.170 0.000 0.000 0.285 80 I C 0.036 176.135 176.117 -0.030 0.000 1.161 80 I CA -1.200 60.088 61.300 -0.021 0.000 1.415 80 I CB 0.998 38.966 38.000 -0.053 0.000 1.385 80 I HN -0.005 nan 8.210 nan 0.000 0.552 81 P HA 0.012 nan 4.420 nan 0.000 0.220 81 P C 0.050 177.321 177.300 -0.049 0.000 1.152 81 P CA 0.801 63.884 63.100 -0.029 0.000 0.812 81 P CB 0.443 32.134 31.700 -0.015 0.000 0.792 82 A N -0.853 121.915 122.820 -0.086 0.000 2.606 82 A HA 0.681 5.001 4.320 0.000 0.000 0.293 82 A C -1.363 176.120 177.584 -0.169 0.000 1.082 82 A CA -0.657 51.313 52.037 -0.111 0.000 0.685 82 A CB 0.768 19.696 19.000 -0.120 0.000 1.284 82 A HN -0.039 nan 8.150 nan 0.000 0.408 83 L N 0.554 121.674 121.223 -0.172 0.000 2.333 83 L HA 0.818 5.159 4.340 0.000 0.000 0.269 83 L C 0.265 176.994 176.870 -0.236 0.000 1.010 83 L CA -0.895 53.810 54.840 -0.226 0.000 0.818 83 L CB 2.098 44.060 42.059 -0.162 0.000 1.306 83 L HN 0.855 nan 8.230 nan 0.000 0.430 84 A N 3.469 126.121 122.820 -0.279 0.000 2.291 84 A HA 0.692 5.012 4.320 0.000 0.000 0.311 84 A C -0.634 176.702 177.584 -0.413 0.000 1.224 84 A CA -0.478 51.361 52.037 -0.331 0.000 0.821 84 A CB 0.532 19.370 19.000 -0.269 0.000 1.172 84 A HN 0.634 nan 8.150 nan 0.000 0.494 85 L N 2.082 123.020 121.223 -0.476 0.000 2.305 85 L HA 0.478 4.818 4.340 0.000 0.000 0.281 85 L C -1.126 175.379 176.870 -0.609 0.000 1.085 85 L CA -0.061 54.547 54.840 -0.386 0.000 0.813 85 L CB 0.600 42.517 42.059 -0.237 0.000 1.157 85 L HN 0.645 nan 8.230 nan 0.000 0.436 86 F N 3.968 123.894 119.950 -0.041 0.000 2.513 86 F HA 0.373 4.900 4.527 0.000 0.000 0.358 86 F C -2.073 173.778 175.800 0.085 0.000 1.118 86 F CA -2.191 55.840 58.000 0.051 0.000 1.037 86 F CB 1.279 40.327 39.000 0.080 0.000 1.276 86 F HN 0.263 nan 8.300 nan 0.000 0.446 87 P HA 0.152 nan 4.420 nan 0.000 0.274 87 P C -0.530 176.820 177.300 0.083 0.000 1.231 87 P CA -0.201 62.978 63.100 0.131 0.000 0.790 87 P CB 2.069 33.847 31.700 0.129 0.000 0.951 88 V N 2.855 122.802 119.914 0.055 0.000 2.259 88 V HA 0.131 4.251 4.120 0.000 0.000 0.267 88 V C 0.539 176.614 176.094 -0.032 0.000 1.051 88 V CA -0.177 62.115 62.300 -0.014 0.000 0.830 88 V CB 0.167 31.984 31.823 -0.011 0.000 1.080 88 V HN 0.522 nan 8.190 nan 0.000 0.467 89 T N 7.298 121.803 114.554 -0.083 0.000 2.814 89 T HA 0.240 4.590 4.350 0.000 0.000 0.297 89 T C -2.214 172.466 174.700 -0.033 0.000 0.956 89 T CA -0.725 61.347 62.100 -0.047 0.000 1.123 89 T CB 0.849 69.650 68.868 -0.110 0.000 0.902 89 T HN 0.373 nan 8.240 nan 0.000 0.528 90 P HA 0.016 nan 4.420 nan 0.000 0.264 90 P C 1.131 178.424 177.300 -0.012 0.000 1.183 90 P CA -0.172 62.923 63.100 -0.007 0.000 0.763 90 P CB 0.512 32.215 31.700 0.006 0.000 0.807 91 V N 3.778 123.679 119.914 -0.021 0.000 2.392 91 V HA -0.233 3.887 4.120 0.000 0.000 0.249 91 V C 1.955 178.040 176.094 -0.014 0.000 1.059 91 V CA 2.276 64.562 62.300 -0.024 0.000 1.051 91 V CB -0.938 30.870 31.823 -0.025 0.000 0.658 91 V HN 0.693 nan 8.190 nan 0.000 0.455 92 E N -0.360 119.836 120.200 -0.008 0.000 2.333 92 E HA -0.226 4.124 4.350 0.000 0.000 0.198 92 E C 1.533 178.132 176.600 -0.001 0.000 1.007 92 E CA 1.078 57.475 56.400 -0.005 0.000 0.845 92 E CB -0.367 29.331 29.700 -0.003 0.000 0.766 92 E HN 0.546 nan 8.360 nan 0.000 0.507 93 K N 1.034 121.438 120.400 0.008 0.000 2.374 93 K HA 0.168 4.488 4.320 0.000 0.000 0.196 93 K C 0.318 176.937 176.600 0.032 0.000 1.023 93 K CA -0.000 56.299 56.287 0.019 0.000 1.103 93 K CB 0.629 33.154 32.500 0.042 0.000 0.848 93 K HN 0.117 nan 8.250 nan 0.000 0.528 94 K N 1.723 122.131 120.400 0.014 0.000 2.185 94 K HA 0.196 4.516 4.320 0.000 0.000 0.271 94 K C 0.381 176.970 176.600 -0.018 0.000 1.013 94 K CA -0.108 56.180 56.287 0.002 0.000 0.943 94 K CB 1.097 33.575 32.500 -0.036 0.000 0.998 94 K HN 0.024 nan 8.250 nan 0.000 0.468 95 S N 0.540 116.221 115.700 -0.032 0.000 2.615 95 S HA 0.245 4.715 4.470 0.000 0.000 0.269 95 S C 0.497 175.069 174.600 -0.046 0.000 1.161 95 S CA -0.987 57.194 58.200 -0.031 0.000 0.817 95 S CB 0.480 63.666 63.200 -0.023 0.000 1.131 95 S HN 0.508 nan 8.310 nan 0.000 0.467 96 L N 0.870 122.089 121.223 -0.006 0.000 2.201 96 L HA -0.021 4.319 4.340 0.000 0.000 0.212 96 L C 1.818 178.719 176.870 0.051 0.000 1.105 96 L CA 1.877 56.742 54.840 0.041 0.000 0.775 96 L CB -0.625 41.479 42.059 0.076 0.000 0.913 96 L HN 0.911 nan 8.230 nan 0.000 0.440 97 D N -0.229 120.188 120.400 0.027 0.000 2.340 97 D HA 0.013 4.653 4.640 0.000 0.000 0.220 97 D C 1.174 177.485 176.300 0.018 0.000 1.039 97 D CA 0.637 54.658 54.000 0.035 0.000 0.866 97 D CB 0.089 40.914 40.800 0.041 0.000 0.913 97 D HN 0.100 nan 8.370 nan 0.000 0.523 98 A N -0.381 122.434 122.820 -0.009 0.000 2.798 98 A HA -0.189 4.131 4.320 0.000 0.000 0.282 98 A C 1.879 179.339 177.584 -0.207 0.000 1.464 98 A CA 1.226 53.249 52.037 -0.023 0.000 0.844 98 A CB -2.195 16.831 19.000 0.042 0.000 1.006 98 A HN 0.822 nan 8.150 nan 0.000 0.577 99 A N -0.830 121.827 122.820 -0.273 0.000 2.019 99 A HA 0.028 4.348 4.320 0.000 0.000 0.219 99 A C 1.690 178.713 177.584 -0.935 0.000 1.164 99 A CA 2.066 53.696 52.037 -0.679 0.000 0.644 99 A CB -0.280 18.496 19.000 -0.373 0.000 0.805 99 A HN 0.961 nan 8.150 nan 0.000 0.449 100 E N 0.547 120.433 120.200 -0.523 0.000 2.209 100 E HA -0.083 4.267 4.350 0.000 0.000 0.196 100 E C 1.889 177.967 176.600 -0.870 0.000 0.993 100 E CA 1.217 57.336 56.400 -0.467 0.000 0.819 100 E CB -0.507 29.133 29.700 -0.101 0.000 0.745 100 E HN 0.505 nan 8.360 nan 0.000 0.477 101 A N 0.133 122.191 122.820 -1.270 0.000 1.927 101 A HA -0.223 4.098 4.320 0.000 0.000 0.220 101 A C 1.768 178.984 177.584 -0.614 0.000 1.185 101 A CA 1.947 53.179 52.037 -1.341 0.000 0.639 101 A CB -0.933 17.613 19.000 -0.758 0.000 0.820 101 A HN 0.600 nan 8.150 nan 0.000 0.451 102 Y N -2.078 118.001 120.300 -0.368 0.000 2.555 102 Y HA 0.417 4.968 4.550 0.000 0.000 0.259 102 Y C 0.272 176.076 175.900 -0.161 0.000 1.179 102 Y CA -1.291 56.661 58.100 -0.246 0.000 1.230 102 Y CB -0.917 37.422 38.460 -0.203 0.000 1.146 102 Y HN 0.172 nan 8.280 nan 0.000 0.526 103 N N 4.019 122.566 118.700 -0.256 0.000 2.440 103 N HA 0.032 4.772 4.740 0.000 0.000 0.265 103 N C -1.830 173.661 175.510 -0.032 0.000 1.239 103 N CA -1.889 51.087 53.050 -0.124 0.000 0.909 103 N CB 1.244 39.639 38.487 -0.153 0.000 1.066 103 N HN 0.069 nan 8.380 nan 0.000 0.474 104 P HA -0.062 nan 4.420 nan 0.000 0.225 104 P C 0.211 177.523 177.300 0.020 0.000 1.148 104 P CA 1.117 64.231 63.100 0.023 0.000 0.779 104 P CB 0.406 32.121 31.700 0.026 0.000 0.780 105 E N -0.661 119.544 120.200 0.009 0.000 2.476 105 E HA 0.177 4.527 4.350 0.000 0.000 0.196 105 E C 1.191 177.802 176.600 0.018 0.000 1.029 105 E CA -0.079 56.329 56.400 0.012 0.000 0.896 105 E CB -0.002 29.703 29.700 0.007 0.000 1.012 105 E HN 0.130 nan 8.360 nan 0.000 0.475 106 G N 0.916 109.726 108.800 0.017 0.000 2.667 106 G HA2 0.110 4.071 3.960 0.000 0.000 0.250 106 G HA3 0.110 4.071 3.960 0.000 0.000 0.250 106 G C 1.255 176.195 174.900 0.067 0.000 1.212 106 G CA -0.527 44.599 45.100 0.043 0.000 0.874 106 G HN 0.048 nan 8.290 nan 0.000 0.561 107 I N 1.025 121.652 120.570 0.095 0.000 2.151 107 I HA -0.309 3.861 4.170 0.000 0.000 0.243 107 I C 3.137 179.294 176.117 0.065 0.000 1.080 107 I CA 1.852 63.201 61.300 0.081 0.000 1.339 107 I CB -0.282 37.773 38.000 0.092 0.000 1.039 107 I HN 0.534 nan 8.210 nan 0.000 0.409 108 A N 0.030 122.901 122.820 0.085 0.000 1.902 108 A HA -0.267 4.053 4.320 0.000 0.000 0.217 108 A C 2.197 179.765 177.584 -0.027 0.000 1.181 108 A CA 1.755 53.795 52.037 0.005 0.000 0.623 108 A CB -0.560 18.433 19.000 -0.012 0.000 0.818 108 A HN 0.421 nan 8.150 nan 0.000 0.443 109 Q N -0.369 119.453 119.800 0.038 0.000 2.079 109 Q HA -0.072 4.268 4.340 0.000 0.000 0.200 109 Q C 2.260 178.273 176.000 0.022 0.000 0.974 109 Q CA 1.683 57.512 55.803 0.043 0.000 0.840 109 Q CB -0.230 28.553 28.738 0.076 0.000 0.898 109 Q HN 0.662 nan 8.270 nan 0.000 0.430 110 R N 0.036 120.552 120.500 0.026 0.000 2.081 110 R HA -0.037 4.303 4.340 0.000 0.000 0.235 110 R C 2.259 178.571 176.300 0.020 0.000 1.131 110 R CA 1.183 57.297 56.100 0.022 0.000 0.960 110 R CB -0.503 29.813 30.300 0.026 0.000 0.856 110 R HN 0.253 nan 8.270 nan 0.000 0.436 111 A N 0.693 123.525 122.820 0.019 0.000 1.902 111 A HA -0.155 4.165 4.320 0.000 0.000 0.217 111 A C 2.196 179.789 177.584 0.016 0.000 1.181 111 A CA 1.948 53.999 52.037 0.024 0.000 0.623 111 A CB -0.886 18.126 19.000 0.020 0.000 0.818 111 A HN 0.277 nan 8.150 nan 0.000 0.443 112 T N -0.158 114.387 114.554 -0.014 0.000 2.635 112 T HA -0.194 4.156 4.350 0.000 0.000 0.267 112 T C 2.062 176.764 174.700 0.004 0.000 1.040 112 T CA 1.569 63.656 62.100 -0.022 0.000 1.156 112 T CB -0.309 68.522 68.868 -0.061 0.000 0.863 112 T HN 0.468 nan 8.240 nan 0.000 0.430 113 R N 0.827 121.331 120.500 0.006 0.000 2.096 113 R HA -0.112 4.229 4.340 0.000 0.000 0.240 113 R C 2.809 179.116 176.300 0.011 0.000 1.139 113 R CA 1.573 57.679 56.100 0.009 0.000 0.952 113 R CB -0.665 29.641 30.300 0.010 0.000 0.854 113 R HN 0.427 nan 8.270 nan 0.000 0.436 114 A N 1.040 123.870 122.820 0.017 0.000 1.873 114 A HA -0.115 4.205 4.320 0.000 0.000 0.215 114 A C 2.254 179.856 177.584 0.031 0.000 1.186 114 A CA 1.101 53.147 52.037 0.015 0.000 0.616 114 A CB -0.509 18.506 19.000 0.024 0.000 0.823 114 A HN 0.180 nan 8.150 nan 0.000 0.442 115 L N -0.935 120.334 121.223 0.075 0.000 2.093 115 L HA -0.146 4.194 4.340 0.000 0.000 0.208 115 L C 2.766 179.711 176.870 0.125 0.000 1.085 115 L CA 0.833 55.766 54.840 0.154 0.000 0.755 115 L CB -0.409 41.749 42.059 0.164 0.000 0.904 115 L HN 0.243 nan 8.230 nan 0.000 0.435 116 R N 0.086 120.624 120.500 0.063 0.000 2.120 116 R HA -0.198 4.142 4.340 0.000 0.000 0.234 116 R C 2.016 178.329 176.300 0.022 0.000 1.123 116 R CA 1.405 57.532 56.100 0.045 0.000 0.975 116 R CB -0.504 29.809 30.300 0.022 0.000 0.866 116 R HN 0.538 nan 8.270 nan 0.000 0.446 117 E N 0.595 120.792 120.200 -0.005 0.000 2.076 117 E HA -0.154 4.196 4.350 0.000 0.000 0.190 117 E C 2.102 178.643 176.600 -0.097 0.000 0.979 117 E CA 0.667 57.043 56.400 -0.039 0.000 0.807 117 E CB 0.057 29.732 29.700 -0.041 0.000 0.761 117 E HN 0.129 nan 8.360 nan 0.000 0.454 118 R N -0.924 119.476 120.500 -0.167 0.000 2.090 118 R HA -0.009 4.331 4.340 0.000 0.000 0.228 118 R C -0.087 175.846 176.300 -0.612 0.000 1.110 118 R CA 0.951 56.789 56.100 -0.437 0.000 0.973 118 R CB 0.137 30.077 30.300 -0.601 0.000 0.869 118 R HN 0.074 nan 8.270 nan 0.000 0.440 119 F N 0.272 120.224 119.950 0.003 0.000 2.660 119 F HA 0.392 4.919 4.527 0.000 0.000 0.352 119 F C -1.877 173.928 175.800 0.008 0.000 1.257 119 F CA -2.562 55.444 58.000 0.008 0.000 1.200 119 F CB 1.937 40.948 39.000 0.019 0.000 1.473 119 F HN -0.056 nan 8.300 nan 0.000 0.561 120 P HA -0.144 nan 4.420 nan 0.000 0.222 120 P C 1.161 178.507 177.300 0.077 0.000 1.147 120 P CA 1.353 64.498 63.100 0.075 0.000 0.790 120 P CB 0.460 32.183 31.700 0.038 0.000 0.780 121 E N -0.961 119.297 120.200 0.096 0.000 2.442 121 E HA 0.050 4.400 4.350 0.000 0.000 0.195 121 E C 0.677 177.313 176.600 0.059 0.000 1.030 121 E CA -0.172 56.269 56.400 0.068 0.000 0.869 121 E CB -0.285 29.454 29.700 0.065 0.000 0.857 121 E HN 0.225 nan 8.360 nan 0.000 0.505 122 L N 1.126 122.399 121.223 0.083 0.000 2.331 122 L HA 0.354 4.694 4.340 0.000 0.000 0.278 122 L C 0.459 177.340 176.870 0.018 0.000 1.106 122 L CA -0.149 54.715 54.840 0.040 0.000 0.824 122 L CB 1.201 43.285 42.059 0.042 0.000 1.142 122 L HN -0.065 nan 8.230 nan 0.000 0.443 123 G N 6.054 114.844 108.800 -0.017 0.000 2.403 123 G HA2 0.467 4.427 3.960 0.000 0.000 0.259 123 G HA3 0.467 4.427 3.960 0.000 0.000 0.259 123 G C -0.583 174.281 174.900 -0.060 0.000 1.244 123 G CA -0.514 44.562 45.100 -0.040 0.000 0.849 123 G HN 0.512 nan 8.290 nan 0.000 0.532 124 I N 2.609 123.139 120.570 -0.067 0.000 2.389 124 I HA 0.340 4.511 4.170 0.000 0.000 0.288 124 I C -0.204 175.834 176.117 -0.131 0.000 0.999 124 I CA -0.922 60.322 61.300 -0.093 0.000 1.129 124 I CB 1.508 39.467 38.000 -0.069 0.000 1.288 124 I HN 0.307 nan 8.210 nan 0.000 0.444 125 I N 5.934 126.398 120.570 -0.176 0.000 2.359 125 I HA 0.203 4.373 4.170 0.000 0.000 0.284 125 I C 0.649 176.618 176.117 -0.246 0.000 1.018 125 I CA -0.405 60.778 61.300 -0.195 0.000 1.173 125 I CB 1.628 39.498 38.000 -0.216 0.000 1.326 125 I HN 0.584 nan 8.210 nan 0.000 0.462 126 T N 0.423 114.836 114.554 -0.236 0.000 2.913 126 T HA 0.276 4.626 4.350 0.000 0.000 0.287 126 T C -0.348 174.236 174.700 -0.194 0.000 1.008 126 T CA -0.760 61.134 62.100 -0.342 0.000 1.067 126 T CB 1.855 70.324 68.868 -0.665 0.000 0.996 126 T HN 0.394 nan 8.240 nan 0.000 0.513 127 D N 1.081 121.367 120.400 -0.191 0.000 2.313 127 D HA 0.347 4.987 4.640 0.000 0.000 0.239 127 D C -0.812 175.603 176.300 0.192 0.000 1.142 127 D CA -0.471 53.518 54.000 -0.019 0.000 0.847 127 D CB 0.780 41.551 40.800 -0.047 0.000 1.082 127 D HN 0.391 nan 8.370 nan 0.000 0.480 128 V N 3.409 123.417 119.914 0.156 0.000 2.318 128 V HA 0.762 4.882 4.120 0.000 0.000 0.271 128 V C 0.068 176.206 176.094 0.074 0.000 1.030 128 V CA -0.224 62.159 62.300 0.139 0.000 0.844 128 V CB 0.150 32.020 31.823 0.078 0.000 1.015 128 V HN 0.776 nan 8.190 nan 0.000 0.460 129 A N 4.535 127.435 122.820 0.135 0.000 2.583 129 A HA 0.657 4.977 4.320 0.000 0.000 0.298 129 A C -0.278 177.444 177.584 0.230 0.000 1.055 129 A CA -0.512 51.589 52.037 0.106 0.000 0.714 129 A CB 1.132 20.182 19.000 0.083 0.000 1.277 129 A HN 0.581 nan 8.150 nan 0.000 0.406 130 L N 1.292 122.606 121.223 0.152 0.000 2.554 130 L HA 0.009 4.349 4.340 0.000 0.000 0.225 130 L C 2.404 179.373 176.870 0.164 0.000 1.104 130 L CA 1.079 56.057 54.840 0.230 0.000 0.866 130 L CB -0.194 41.926 42.059 0.102 0.000 1.047 130 L HN 1.010 nan 8.230 nan 0.000 0.468 131 C N -0.855 118.484 119.300 0.064 0.000 2.410 131 C HA -0.006 4.454 4.460 0.000 0.000 0.281 131 C C -0.085 174.847 174.990 -0.096 0.000 1.318 131 C CA 0.105 59.130 59.018 0.010 0.000 1.776 131 C CB -2.078 25.682 27.740 0.034 0.000 1.942 131 C HN 0.302 nan 8.230 nan 0.000 0.508 132 P HA 0.090 nan 4.420 nan 0.000 0.245 132 P C 0.683 177.513 177.300 -0.784 0.000 1.212 132 P CA 1.045 63.791 63.100 -0.589 0.000 0.774 132 P CB -0.295 30.832 31.700 -0.955 0.000 0.999 133 F N -1.707 118.222 119.950 -0.036 0.000 2.767 133 F HA 0.160 4.687 4.527 0.000 0.000 0.323 133 F C 1.125 176.849 175.800 -0.128 0.000 1.091 133 F CA -0.198 57.758 58.000 -0.073 0.000 1.192 133 F CB -0.732 38.224 39.000 -0.073 0.000 1.056 133 F HN -0.260 nan 8.300 nan 0.000 0.571 134 T N -2.192 112.316 114.554 -0.077 0.000 2.909 134 T HA 0.249 4.599 4.350 0.000 0.000 0.286 134 T C 1.388 175.878 174.700 -0.349 0.000 1.002 134 T CA 0.098 62.008 62.100 -0.316 0.000 1.074 134 T CB 1.635 70.122 68.868 -0.635 0.000 0.984 134 T HN 0.225 nan 8.240 nan 0.000 0.495 135 T N -0.538 113.810 114.554 -0.343 0.000 2.881 135 T HA -0.209 4.142 4.350 0.000 0.000 0.270 135 T C 1.583 176.198 174.700 -0.142 0.000 1.068 135 T CA 1.628 63.624 62.100 -0.173 0.000 1.131 135 T CB -0.823 67.998 68.868 -0.079 0.000 0.871 135 T HN 0.961 nan 8.240 nan 0.000 0.479 136 H N 0.260 119.338 119.070 0.014 0.000 2.525 136 H HA 0.499 5.056 4.556 0.000 0.000 0.275 136 H C 1.952 177.290 175.328 0.017 0.000 0.984 136 H CA 0.183 56.241 56.048 0.015 0.000 1.264 136 H CB -0.662 29.111 29.762 0.019 0.000 1.432 136 H HN 0.497 nan 8.280 nan 0.000 0.549 137 G N -0.317 108.500 108.800 0.028 0.000 2.175 137 G HA2 -0.294 3.666 3.960 0.000 0.000 0.244 137 G HA3 -0.294 3.666 3.960 0.000 0.000 0.244 137 G C 0.201 175.203 174.900 0.171 0.000 0.982 137 G CA 0.094 45.236 45.100 0.070 0.000 0.641 137 G HN 0.431 nan 8.290 nan 0.000 0.527 138 Q N -0.364 119.665 119.800 0.381 0.000 2.373 138 Q HA 0.309 4.649 4.340 0.000 0.000 0.255 138 Q C 0.913 177.002 176.000 0.147 0.000 0.980 138 Q CA 0.069 56.027 55.803 0.259 0.000 0.882 138 Q CB 0.959 29.788 28.738 0.152 0.000 1.249 138 Q HN 0.364 nan 8.270 nan 0.000 0.438 139 C N 2.642 121.962 119.300 0.033 0.000 3.684 139 C HA 0.467 4.928 4.460 0.000 0.000 0.584 139 C C 0.976 175.809 174.990 -0.262 0.000 1.130 139 C CA 0.246 59.190 59.018 -0.123 0.000 1.194 139 C CB -1.987 25.651 27.740 -0.171 0.000 1.457 139 C HN 0.786 nan 8.230 nan 0.000 0.647 140 G N 0.414 109.157 108.800 -0.095 0.000 2.359 140 G HA2 0.238 4.198 3.960 0.000 0.000 0.293 140 G HA3 0.238 4.198 3.960 0.000 0.000 0.293 140 G C -1.193 173.721 174.900 0.023 0.000 1.300 140 G CA -0.851 44.194 45.100 -0.092 0.000 0.888 140 G HN -0.012 nan 8.290 nan 0.000 0.541 141 I N 1.350 121.915 120.570 -0.009 0.000 2.416 141 I HA 0.319 4.489 4.170 0.000 0.000 0.288 141 I C 0.806 176.905 176.117 -0.030 0.000 1.051 141 I CA -0.315 61.008 61.300 0.039 0.000 1.375 141 I CB 0.394 38.408 38.000 0.023 0.000 1.407 141 I HN 0.334 nan 8.210 nan 0.000 0.516 142 L N 5.784 126.990 121.223 -0.028 0.000 2.350 142 L HA 0.253 4.593 4.340 0.000 0.000 0.275 142 L C 0.522 177.383 176.870 -0.015 0.000 1.099 142 L CA -0.824 53.959 54.840 -0.095 0.000 0.808 142 L CB 0.837 42.754 42.059 -0.237 0.000 1.149 142 L HN 0.590 nan 8.230 nan 0.000 0.442 143 D N -0.026 120.389 120.400 0.024 0.000 2.478 143 D HA 0.023 4.663 4.640 0.000 0.000 0.274 143 D C 0.451 176.775 176.300 0.039 0.000 1.234 143 D CA -0.505 53.527 54.000 0.053 0.000 1.069 143 D CB 0.539 41.401 40.800 0.103 0.000 1.113 143 D HN 0.363 nan 8.370 nan 0.000 0.571 144 D N -0.935 119.488 120.400 0.039 0.000 2.182 144 D HA -0.123 4.517 4.640 0.000 0.000 0.201 144 D C 0.829 177.146 176.300 0.029 0.000 0.986 144 D CA 1.026 55.042 54.000 0.028 0.000 0.847 144 D CB -0.107 40.707 40.800 0.023 0.000 0.942 144 D HN 0.393 nan 8.370 nan 0.000 0.467 145 D N -0.774 119.653 120.400 0.045 0.000 2.363 145 D HA 0.082 4.722 4.640 0.000 0.000 0.220 145 D C 1.535 177.870 176.300 0.059 0.000 0.994 145 D CA 0.841 54.869 54.000 0.047 0.000 0.890 145 D CB 0.274 41.102 40.800 0.047 0.000 0.906 145 D HN 0.279 nan 8.370 nan 0.000 0.530 146 G N 0.486 109.316 108.800 0.050 0.000 2.132 146 G HA2 -0.305 3.655 3.960 0.000 0.000 0.234 146 G HA3 -0.305 3.655 3.960 0.000 0.000 0.234 146 G C -0.056 174.878 174.900 0.056 0.000 0.989 146 G CA 0.024 45.133 45.100 0.014 0.000 0.676 146 G HN 0.417 nan 8.290 nan 0.000 0.522 147 Y N 0.808 121.092 120.300 -0.026 0.000 2.299 147 Y HA 0.542 5.092 4.550 0.000 0.000 0.326 147 Y C 0.573 176.459 175.900 -0.023 0.000 1.164 147 Y CA -0.805 57.293 58.100 -0.002 0.000 1.234 147 Y CB 1.462 39.927 38.460 0.009 0.000 1.219 147 Y HN 0.168 nan 8.280 nan 0.000 0.497 148 V N 8.130 127.598 119.914 -0.743 0.000 2.415 148 V HA 0.050 4.170 4.120 0.000 0.000 0.267 148 V C 0.144 175.824 176.094 -0.690 0.000 1.042 148 V CA -0.404 61.527 62.300 -0.614 0.000 1.000 148 V CB -0.129 31.323 31.823 -0.617 0.000 1.015 148 V HN 0.621 nan 8.190 nan 0.000 0.478 149 L N 4.723 125.784 121.223 -0.270 0.000 2.477 149 L HA 0.101 4.441 4.340 0.000 0.000 0.272 149 L C 1.549 178.358 176.870 -0.103 0.000 1.157 149 L CA 0.165 54.957 54.840 -0.080 0.000 0.889 149 L CB -0.054 42.001 42.059 -0.005 0.000 1.158 149 L HN 0.649 nan 8.230 nan 0.000 0.473 150 N N 1.742 120.418 118.700 -0.040 0.000 2.051 150 N HA -0.179 4.561 4.740 0.000 0.000 0.192 150 N C 1.191 176.679 175.510 -0.036 0.000 1.049 150 N CA 1.680 54.700 53.050 -0.050 0.000 0.845 150 N CB 0.248 38.741 38.487 0.011 0.000 1.031 150 N HN 0.617 nan 8.380 nan 0.000 0.425 151 D N -0.604 119.791 120.400 -0.007 0.000 2.149 151 D HA -0.050 4.590 4.640 0.000 0.000 0.201 151 D C 2.033 178.323 176.300 -0.017 0.000 0.972 151 D CA 0.493 54.487 54.000 -0.009 0.000 0.835 151 D CB -0.375 40.426 40.800 0.002 0.000 0.966 151 D HN 0.089 nan 8.370 nan 0.000 0.476 152 V N 0.880 120.786 119.914 -0.012 0.000 2.407 152 V HA -0.219 3.901 4.120 0.000 0.000 0.248 152 V C 2.388 178.469 176.094 -0.022 0.000 1.055 152 V CA 1.664 63.956 62.300 -0.013 0.000 1.049 152 V CB -0.487 31.335 31.823 -0.002 0.000 0.662 152 V HN 0.147 nan 8.190 nan 0.000 0.455 153 S N -0.115 115.562 115.700 -0.040 0.000 2.368 153 S HA -0.089 4.381 4.470 0.000 0.000 0.224 153 S C 1.895 176.470 174.600 -0.043 0.000 1.029 153 S CA 1.483 59.654 58.200 -0.049 0.000 0.988 153 S CB -0.334 62.808 63.200 -0.097 0.000 0.838 153 S HN 0.512 nan 8.310 nan 0.000 0.462 154 I N 2.089 122.631 120.570 -0.045 0.000 2.194 154 I HA -0.256 3.915 4.170 0.000 0.000 0.246 154 I C 2.012 178.103 176.117 -0.042 0.000 1.093 154 I CA 1.257 62.533 61.300 -0.041 0.000 1.355 154 I CB -0.535 37.444 38.000 -0.034 0.000 1.046 154 I HN 0.193 nan 8.210 nan 0.000 0.413 155 D N 0.469 120.845 120.400 -0.041 0.000 2.149 155 D HA -0.136 4.504 4.640 0.000 0.000 0.198 155 D C 2.324 178.581 176.300 -0.071 0.000 0.990 155 D CA 1.215 55.181 54.000 -0.056 0.000 0.839 155 D CB -0.252 40.519 40.800 -0.049 0.000 0.948 155 D HN 0.206 nan 8.370 nan 0.000 0.460 156 V N 1.061 120.955 119.914 -0.034 0.000 2.307 156 V HA -0.193 3.927 4.120 0.000 0.000 0.245 156 V C 2.720 178.808 176.094 -0.010 0.000 1.045 156 V CA 0.974 63.279 62.300 0.009 0.000 1.024 156 V CB -0.561 31.306 31.823 0.074 0.000 0.651 156 V HN 0.171 nan 8.190 nan 0.000 0.449 157 L N -0.165 121.042 121.223 -0.026 0.000 2.043 157 L HA -0.202 4.138 4.340 0.000 0.000 0.212 157 L C 2.516 179.342 176.870 -0.073 0.000 1.075 157 L CA 1.292 56.107 54.840 -0.042 0.000 0.752 157 L CB -0.753 41.284 42.059 -0.036 0.000 0.891 157 L HN 0.207 nan 8.230 nan 0.000 0.432 158 V N -0.301 119.568 119.914 -0.076 0.000 2.295 158 V HA -0.281 3.839 4.120 0.000 0.000 0.246 158 V C 2.633 178.653 176.094 -0.123 0.000 1.049 158 V CA 1.754 64.001 62.300 -0.087 0.000 1.024 158 V CB -0.601 31.176 31.823 -0.076 0.000 0.648 158 V HN 0.418 nan 8.190 nan 0.000 0.447 159 R N -0.429 119.973 120.500 -0.164 0.000 2.096 159 R HA -0.230 4.110 4.340 0.000 0.000 0.235 159 R C 2.402 178.606 176.300 -0.161 0.000 1.127 159 R CA 1.809 57.765 56.100 -0.241 0.000 0.968 159 R CB -0.380 29.592 30.300 -0.547 0.000 0.861 159 R HN 0.625 nan 8.270 nan 0.000 0.440 160 Q N 0.562 120.285 119.800 -0.127 0.000 2.030 160 Q HA -0.180 4.161 4.340 0.000 0.000 0.204 160 Q C 2.074 177.754 176.000 -0.534 0.000 0.986 160 Q CA 1.892 57.521 55.803 -0.291 0.000 0.843 160 Q CB -0.128 28.455 28.738 -0.258 0.000 0.904 160 Q HN 0.365 nan 8.270 nan 0.000 0.420 161 A N 0.699 123.317 122.820 -0.336 0.000 1.940 161 A HA -0.169 4.151 4.320 0.000 0.000 0.219 161 A C 2.077 179.535 177.584 -0.209 0.000 1.176 161 A CA 1.312 53.193 52.037 -0.260 0.000 0.631 161 A CB -0.743 18.190 19.000 -0.111 0.000 0.814 161 A HN 0.471 nan 8.150 nan 0.000 0.446 162 L N 0.337 121.460 121.223 -0.166 0.000 2.083 162 L HA -0.200 4.140 4.340 0.000 0.000 0.209 162 L C 3.053 179.843 176.870 -0.133 0.000 1.083 162 L CA 1.635 56.400 54.840 -0.127 0.000 0.752 162 L CB -0.462 41.563 42.059 -0.056 0.000 0.899 162 L HN 0.637 nan 8.230 nan 0.000 0.433 163 S N -1.414 114.205 115.700 -0.134 0.000 2.402 163 S HA -0.220 4.250 4.470 0.000 0.000 0.229 163 S C 1.764 176.369 174.600 0.008 0.000 1.021 163 S CA 1.074 59.236 58.200 -0.063 0.000 0.974 163 S CB -0.716 62.456 63.200 -0.047 0.000 0.800 163 S HN 0.543 nan 8.310 nan 0.000 0.484 164 H N 1.271 120.292 119.070 -0.081 0.000 2.357 164 H HA 0.147 4.703 4.556 0.000 0.000 0.301 164 H C 2.653 177.898 175.328 -0.139 0.000 1.082 164 H CA 0.813 56.806 56.048 -0.090 0.000 1.342 164 H CB -0.232 29.482 29.762 -0.080 0.000 1.389 164 H HN 0.607 nan 8.280 nan 0.000 0.511 165 A N 1.312 124.058 122.820 -0.123 0.000 1.902 165 A HA -0.199 4.121 4.320 0.000 0.000 0.217 165 A C 2.072 179.498 177.584 -0.264 0.000 1.181 165 A CA 1.623 53.458 52.037 -0.337 0.000 0.623 165 A CB -0.325 18.162 19.000 -0.854 0.000 0.818 165 A HN 0.441 nan 8.150 nan 0.000 0.443 166 E N -0.310 119.782 120.200 -0.179 0.000 2.118 166 E HA -0.129 4.221 4.350 0.000 0.000 0.195 166 E C 2.076 178.682 176.600 0.011 0.000 0.992 166 E CA 0.979 57.374 56.400 -0.009 0.000 0.804 166 E CB -0.251 29.468 29.700 0.031 0.000 0.741 166 E HN 0.630 nan 8.360 nan 0.000 0.458 167 A N -0.132 122.692 122.820 0.007 0.000 2.168 167 A HA 0.152 4.472 4.320 0.000 0.000 0.215 167 A C 1.773 179.359 177.584 0.003 0.000 1.152 167 A CA 1.087 53.133 52.037 0.015 0.000 0.716 167 A CB -0.161 18.856 19.000 0.028 0.000 0.794 167 A HN 0.374 nan 8.150 nan 0.000 0.465 168 G N -2.468 106.326 108.800 -0.009 0.000 2.168 168 G HA2 0.174 4.134 3.960 0.000 0.000 0.197 168 G HA3 0.174 4.134 3.960 0.000 0.000 0.197 168 G C 0.375 175.263 174.900 -0.021 0.000 0.997 168 G CA 0.068 45.164 45.100 -0.007 0.000 0.658 168 G HN 1.528 nan 8.290 nan 0.000 0.513 169 A N -0.052 122.746 122.820 -0.037 0.000 2.546 169 A HA 0.535 4.855 4.320 0.000 0.000 0.243 169 A C 1.277 178.833 177.584 -0.047 0.000 1.063 169 A CA 1.403 53.408 52.037 -0.053 0.000 0.757 169 A CB 0.257 19.216 19.000 -0.069 0.000 0.991 169 A HN 0.523 nan 8.150 nan 0.000 0.503 170 Q N 0.863 120.635 119.800 -0.046 0.000 2.331 170 Q HA 0.165 4.505 4.340 0.000 0.000 0.203 170 Q C -0.212 175.756 176.000 -0.054 0.000 0.944 170 Q CA 0.875 56.654 55.803 -0.040 0.000 0.892 170 Q CB 0.210 28.927 28.738 -0.034 0.000 0.983 170 Q HN 0.530 nan 8.270 nan 0.000 0.482 171 V N 0.650 120.519 119.914 -0.074 0.000 2.686 171 V HA 0.461 4.581 4.120 0.000 0.000 0.306 171 V C -0.728 175.324 176.094 -0.070 0.000 1.065 171 V CA -1.244 61.005 62.300 -0.085 0.000 0.894 171 V CB 1.946 33.689 31.823 -0.134 0.000 1.004 171 V HN 0.006 nan 8.190 nan 0.000 0.424 172 V N 1.281 121.174 119.914 -0.036 0.000 2.483 172 V HA 0.997 5.117 4.120 0.000 0.000 0.295 172 V C 0.158 176.262 176.094 0.017 0.000 1.035 172 V CA -0.516 61.792 62.300 0.014 0.000 0.896 172 V CB 1.532 33.392 31.823 0.062 0.000 0.986 172 V HN 1.254 nan 8.190 nan 0.000 0.447 173 A N 5.634 128.490 122.820 0.059 0.000 2.536 173 A HA 0.820 5.140 4.320 0.000 0.000 0.329 173 A C -2.837 174.869 177.584 0.203 0.000 1.321 173 A CA -1.731 50.397 52.037 0.151 0.000 0.804 173 A CB 0.790 19.906 19.000 0.194 0.000 1.126 173 A HN 0.754 nan 8.150 nan 0.000 0.480 174 P HA 0.119 nan 4.420 nan 0.000 0.275 174 P C 0.799 178.100 177.300 0.002 0.000 1.276 174 P CA 0.221 63.360 63.100 0.065 0.000 0.782 174 P CB 1.159 32.887 31.700 0.045 0.000 0.851 175 S N 0.611 116.139 115.700 -0.287 0.000 2.539 175 S HA 0.087 4.558 4.470 0.000 0.000 0.221 175 S C 0.959 175.349 174.600 -0.351 0.000 0.987 175 S CA 0.069 57.804 58.200 -0.776 0.000 0.929 175 S CB -0.301 62.114 63.200 -1.309 0.000 0.832 175 S HN 0.136 nan 8.310 nan 0.000 0.492 176 D N 1.546 121.845 120.400 -0.168 0.000 2.340 176 D HA 0.230 4.870 4.640 0.000 0.000 0.220 176 D C 0.514 176.779 176.300 -0.058 0.000 1.039 176 D CA 0.230 54.161 54.000 -0.115 0.000 0.866 176 D CB -0.071 40.655 40.800 -0.123 0.000 0.913 176 D HN 0.105 nan 8.370 nan 0.000 0.523 177 M N -0.541 119.050 119.600 -0.014 0.000 2.576 177 M HA -0.223 4.257 4.480 0.000 0.000 0.200 177 M C -0.576 175.734 176.300 0.017 0.000 0.487 177 M CA 0.733 56.060 55.300 0.046 0.000 0.553 177 M CB -1.776 30.908 32.600 0.140 0.000 2.042 177 M HN 0.072 nan 8.290 nan 0.000 0.758 178 M N 0.205 119.780 119.600 -0.042 0.000 2.235 178 M HA 0.247 4.727 4.480 0.000 0.000 0.351 178 M C 0.630 176.924 176.300 -0.010 0.000 1.178 178 M CA -0.026 55.244 55.300 -0.050 0.000 1.143 178 M CB 0.464 33.017 32.600 -0.077 0.000 1.530 178 M HN 0.034 nan 8.290 nan 0.000 0.461 179 D N 1.368 121.770 120.400 0.005 0.000 2.382 179 D HA 0.342 4.982 4.640 0.000 0.000 0.245 179 D C 1.280 177.583 176.300 0.005 0.000 1.120 179 D CA 0.966 54.974 54.000 0.014 0.000 0.890 179 D CB 0.794 41.610 40.800 0.026 0.000 1.201 179 D HN 0.908 nan 8.370 nan 0.000 0.433 180 G N 2.412 111.215 108.800 0.006 0.000 2.179 180 G HA2 -0.367 3.594 3.960 0.000 0.000 0.260 180 G HA3 -0.367 3.594 3.960 0.000 0.000 0.260 180 G C 1.341 176.238 174.900 -0.004 0.000 0.977 180 G CA 0.680 45.782 45.100 0.002 0.000 0.641 180 G HN 0.574 nan 8.290 nan 0.000 0.533 181 R N 0.798 121.294 120.500 -0.007 0.000 2.115 181 R HA 0.076 4.416 4.340 0.000 0.000 0.226 181 R C 2.197 178.492 176.300 -0.008 0.000 1.100 181 R CA 1.699 57.792 56.100 -0.012 0.000 0.980 181 R CB -0.513 29.776 30.300 -0.019 0.000 0.875 181 R HN 0.425 nan 8.270 nan 0.000 0.445 182 I N 1.742 122.311 120.570 -0.003 0.000 2.226 182 I HA -0.100 4.070 4.170 0.000 0.000 0.245 182 I C 2.568 178.682 176.117 -0.005 0.000 1.100 182 I CA 1.605 62.903 61.300 -0.002 0.000 1.374 182 I CB -1.757 36.242 38.000 -0.003 0.000 1.057 182 I HN 0.352 nan 8.210 nan 0.000 0.413 183 G N 0.514 109.311 108.800 -0.005 0.000 2.402 183 G HA2 -0.145 3.815 3.960 0.000 0.000 0.216 183 G HA3 -0.145 3.815 3.960 0.000 0.000 0.216 183 G C 1.866 176.762 174.900 -0.007 0.000 1.162 183 G CA 0.928 46.025 45.100 -0.004 0.000 0.777 183 G HN 0.484 nan 8.290 nan 0.000 0.539 184 A N 0.759 123.573 122.820 -0.010 0.000 1.902 184 A HA 0.067 4.387 4.320 0.000 0.000 0.217 184 A C 2.394 179.968 177.584 -0.017 0.000 1.181 184 A CA 1.242 53.270 52.037 -0.014 0.000 0.623 184 A CB -0.346 18.643 19.000 -0.019 0.000 0.818 184 A HN 0.368 nan 8.150 nan 0.000 0.443 185 I N -0.966 119.594 120.570 -0.016 0.000 2.179 185 I HA -0.253 3.917 4.170 0.000 0.000 0.242 185 I C 2.669 178.782 176.117 -0.007 0.000 1.088 185 I CA 1.729 63.019 61.300 -0.017 0.000 1.357 185 I CB -0.258 37.732 38.000 -0.017 0.000 1.051 185 I HN 0.303 nan 8.210 nan 0.000 0.409 186 R N 1.451 121.949 120.500 -0.003 0.000 2.083 186 R HA -0.233 4.107 4.340 0.000 0.000 0.237 186 R C 2.140 178.444 176.300 0.006 0.000 1.137 186 R CA 1.942 58.044 56.100 0.003 0.000 0.951 186 R CB -0.662 29.639 30.300 0.001 0.000 0.851 186 R HN 0.408 nan 8.270 nan 0.000 0.434 187 E N -0.628 119.572 120.200 -0.000 0.000 2.118 187 E HA -0.193 4.157 4.350 0.000 0.000 0.195 187 E C 1.623 178.223 176.600 -0.001 0.000 0.992 187 E CA 1.326 57.725 56.400 -0.002 0.000 0.804 187 E CB -0.145 29.551 29.700 -0.007 0.000 0.741 187 E HN 0.474 nan 8.360 nan 0.000 0.458 188 A N 0.957 123.777 122.820 -0.001 0.000 1.897 188 A HA -0.087 4.233 4.320 0.000 0.000 0.215 188 A C 2.218 179.824 177.584 0.036 0.000 1.181 188 A CA 0.777 52.817 52.037 0.004 0.000 0.620 188 A CB -0.550 18.443 19.000 -0.011 0.000 0.821 188 A HN 0.265 nan 8.150 nan 0.000 0.443 189 L N -0.474 120.780 121.223 0.051 0.000 2.017 189 L HA -0.190 4.150 4.340 0.000 0.000 0.208 189 L C 2.708 179.627 176.870 0.081 0.000 1.073 189 L CA 1.366 56.275 54.840 0.114 0.000 0.745 189 L CB -0.544 41.565 42.059 0.083 0.000 0.894 189 L HN 0.370 nan 8.230 nan 0.000 0.432 190 E N -0.123 120.098 120.200 0.035 0.000 2.051 190 E HA -0.169 4.181 4.350 0.000 0.000 0.192 190 E C 2.370 178.962 176.600 -0.015 0.000 0.991 190 E CA 1.448 57.854 56.400 0.009 0.000 0.799 190 E CB -0.217 29.486 29.700 0.004 0.000 0.748 190 E HN 0.371 nan 8.360 nan 0.000 0.449 191 S N 0.828 116.521 115.700 -0.013 0.000 2.383 191 S HA -0.141 4.329 4.470 0.000 0.000 0.229 191 S C 1.956 176.527 174.600 -0.048 0.000 1.030 191 S CA 1.152 59.337 58.200 -0.026 0.000 1.002 191 S CB -0.109 63.079 63.200 -0.020 0.000 0.829 191 S HN 0.390 nan 8.310 nan 0.000 0.467 192 A N 0.070 122.859 122.820 -0.052 0.000 2.208 192 A HA 0.463 4.783 4.320 0.000 0.000 0.209 192 A C 1.678 179.083 177.584 -0.297 0.000 1.161 192 A CA 0.927 52.888 52.037 -0.128 0.000 0.782 192 A CB -0.747 18.229 19.000 -0.040 0.000 0.816 192 A HN 0.921 nan 8.150 nan 0.000 0.477 193 G N -1.290 107.385 108.800 -0.210 0.000 2.143 193 G HA2 -0.229 3.731 3.960 0.000 0.000 0.249 193 G HA3 -0.229 3.731 3.960 0.000 0.000 0.249 193 G C 0.102 174.864 174.900 -0.229 0.000 0.981 193 G CA 0.292 45.265 45.100 -0.212 0.000 0.665 193 G HN 0.656 nan 8.290 nan 0.000 0.528 194 H N 1.645 120.709 119.070 -0.010 0.000 2.799 194 H HA 0.268 4.824 4.556 0.000 0.000 0.225 194 H C 2.045 177.368 175.328 -0.008 0.000 1.904 194 H CA 0.870 56.913 56.048 -0.008 0.000 1.344 194 H CB -0.224 29.533 29.762 -0.008 0.000 1.744 194 H HN 0.499 nan 8.280 nan 0.000 0.542 195 T N -2.655 111.936 114.554 0.062 0.000 3.035 195 T HA -0.064 4.286 4.350 0.000 0.000 0.268 195 T C 1.212 175.934 174.700 0.037 0.000 1.109 195 T CA 0.502 62.623 62.100 0.036 0.000 1.119 195 T CB 0.280 69.155 68.868 0.011 0.000 0.900 195 T HN 0.263 nan 8.240 nan 0.000 0.503 196 N N 0.813 119.541 118.700 0.047 0.000 2.205 196 N HA 0.191 4.931 4.740 0.000 0.000 0.201 196 N C -0.358 175.166 175.510 0.024 0.000 1.128 196 N CA -0.044 53.024 53.050 0.030 0.000 0.867 196 N CB 0.979 39.481 38.487 0.024 0.000 0.996 196 N HN 0.284 nan 8.380 nan 0.000 0.503 197 V N 2.534 122.469 119.914 0.035 0.000 2.479 197 V HA 0.059 4.179 4.120 0.000 0.000 0.281 197 V C 0.828 176.918 176.094 -0.006 0.000 1.031 197 V CA -0.083 62.221 62.300 0.007 0.000 1.038 197 V CB 0.040 31.860 31.823 -0.005 0.000 0.981 197 V HN 0.045 nan 8.190 nan 0.000 0.478 198 R N 3.312 123.797 120.500 -0.025 0.000 2.582 198 R HA 0.543 4.883 4.340 0.000 0.000 0.271 198 R C -0.743 175.531 176.300 -0.044 0.000 1.078 198 R CA -0.265 55.812 56.100 -0.038 0.000 1.127 198 R CB 1.103 31.366 30.300 -0.061 0.000 1.038 198 R HN 0.533 nan 8.270 nan 0.000 0.500 199 V N 3.617 123.506 119.914 -0.042 0.000 2.407 199 V HA 0.279 4.399 4.120 0.000 0.000 0.291 199 V C -0.394 175.665 176.094 -0.058 0.000 1.018 199 V CA -0.542 61.737 62.300 -0.035 0.000 0.842 199 V CB 1.478 33.292 31.823 -0.015 0.000 0.996 199 V HN 0.714 nan 8.190 nan 0.000 0.426 200 M N 5.436 124.991 119.600 -0.075 0.000 2.152 200 M HA 0.650 5.130 4.480 0.000 0.000 0.354 200 M C 0.237 176.514 176.300 -0.039 0.000 1.173 200 M CA -0.422 54.795 55.300 -0.137 0.000 1.110 200 M CB 0.564 32.998 32.600 -0.277 0.000 1.366 200 M HN 0.735 nan 8.290 nan 0.000 0.415 201 A N 4.135 126.946 122.820 -0.014 0.000 2.401 201 A HA 0.278 4.598 4.320 0.000 0.000 0.259 201 A C -1.266 176.367 177.584 0.082 0.000 1.103 201 A CA -0.105 51.968 52.037 0.060 0.000 0.789 201 A CB 0.006 19.019 19.000 0.021 0.000 1.035 201 A HN 0.784 nan 8.150 nan 0.000 0.491 202 Y N 2.818 123.118 120.300 0.001 0.000 2.600 202 Y HA 0.193 4.743 4.550 0.000 0.000 0.351 202 Y C 1.482 177.380 175.900 -0.004 0.000 1.042 202 Y CA 0.228 58.338 58.100 0.016 0.000 1.333 202 Y CB 0.833 39.305 38.460 0.019 0.000 1.172 202 Y HN 0.733 nan 8.280 nan 0.000 0.517 203 S N 1.918 117.672 115.700 0.089 0.000 2.371 203 S HA 0.144 4.614 4.470 0.000 0.000 0.219 203 S C 0.994 175.599 174.600 0.009 0.000 1.040 203 S CA 0.575 58.795 58.200 0.033 0.000 0.958 203 S CB 0.146 63.340 63.200 -0.011 0.000 0.860 203 S HN 0.551 nan 8.310 nan 0.000 0.487 204 A N 1.909 124.736 122.820 0.010 0.000 2.654 204 A HA 0.526 4.846 4.320 0.000 0.000 0.345 204 A C -0.242 177.292 177.584 -0.083 0.000 1.368 204 A CA -0.445 51.546 52.037 -0.078 0.000 0.895 204 A CB 0.065 19.081 19.000 0.026 0.000 1.143 204 A HN 0.237 nan 8.150 nan 0.000 0.490 205 K N 2.460 122.785 120.400 -0.125 0.000 2.307 205 K HA 0.544 4.864 4.320 0.000 0.000 0.263 205 K C -1.548 174.967 176.600 -0.142 0.000 0.973 205 K CA -0.392 55.894 56.287 -0.002 0.000 0.846 205 K CB 0.719 33.270 32.500 0.086 0.000 1.100 205 K HN 0.534 nan 8.250 nan 0.000 0.438 206 Y N 1.190 121.455 120.300 -0.058 0.000 2.403 206 Y HA 0.348 4.898 4.550 0.000 0.000 0.323 206 Y C 0.566 176.480 175.900 0.023 0.000 1.226 206 Y CA -0.717 57.324 58.100 -0.098 0.000 1.235 206 Y CB 1.650 39.878 38.460 -0.387 0.000 1.248 206 Y HN 0.660 nan 8.280 nan 0.000 0.489 207 A N 2.210 125.117 122.820 0.146 0.000 2.797 207 A HA 0.370 4.690 4.320 0.000 0.000 0.296 207 A C 0.086 177.698 177.584 0.046 0.000 1.580 207 A CA 0.069 52.155 52.037 0.082 0.000 1.277 207 A CB -0.782 18.224 19.000 0.010 0.000 1.101 207 A HN 0.470 nan 8.150 nan 0.000 0.562 208 S N 1.183 116.830 115.700 -0.088 0.000 2.503 208 S HA 0.587 5.057 4.470 0.000 0.000 0.301 208 S C 1.085 175.496 174.600 -0.315 0.000 1.087 208 S CA 0.037 58.089 58.200 -0.246 0.000 1.042 208 S CB 1.492 64.412 63.200 -0.467 0.000 1.043 208 S HN 1.116 nan 8.310 nan 0.000 0.489 209 A N 3.337 126.017 122.820 -0.233 0.000 2.119 209 A HA 0.109 4.429 4.320 0.000 0.000 0.217 209 A C 0.995 178.406 177.584 -0.288 0.000 1.153 209 A CA 0.893 52.776 52.037 -0.257 0.000 0.692 209 A CB -0.708 18.116 19.000 -0.294 0.000 0.799 209 A HN 0.895 nan 8.150 nan 0.000 0.458 210 Y N -1.730 118.444 120.300 -0.210 0.000 2.632 210 Y HA -0.105 4.445 4.550 0.000 0.000 0.301 210 Y C 1.197 177.085 175.900 -0.021 0.000 1.172 210 Y CA 0.684 58.722 58.100 -0.103 0.000 1.328 210 Y CB -0.388 38.049 38.460 -0.039 0.000 1.016 210 Y HN 0.464 nan 8.280 nan 0.000 0.529 211 Y N -1.338 119.047 120.300 0.140 0.000 2.490 211 Y HA 0.187 4.737 4.550 0.000 0.000 0.281 211 Y C 2.234 178.194 175.900 0.099 0.000 1.174 211 Y CA -0.394 57.753 58.100 0.080 0.000 1.295 211 Y CB -1.011 37.447 38.460 -0.003 0.000 1.062 211 Y HN 0.089 nan 8.280 nan 0.000 0.522 212 G N 2.058 110.974 108.800 0.193 0.000 2.599 212 G HA2 -0.291 3.669 3.960 0.000 0.000 0.219 212 G HA3 -0.291 3.669 3.960 0.000 0.000 0.219 212 G C -0.434 174.532 174.900 0.110 0.000 1.193 212 G CA 1.102 46.274 45.100 0.120 0.000 0.778 212 G HN 0.292 nan 8.290 nan 0.000 0.589 213 P HA -0.062 nan 4.420 nan 0.000 0.220 213 P C 1.493 178.781 177.300 -0.019 0.000 1.148 213 P CA 0.511 63.627 63.100 0.027 0.000 0.803 213 P CB -0.139 31.578 31.700 0.027 0.000 0.782 214 F N 1.022 120.932 119.950 -0.066 0.000 2.216 214 F HA -0.147 4.380 4.527 0.000 0.000 0.300 214 F C 2.080 177.787 175.800 -0.156 0.000 1.085 214 F CA 1.324 59.256 58.000 -0.114 0.000 1.326 214 F CB -0.143 38.829 39.000 -0.046 0.000 1.027 214 F HN -0.237 nan 8.300 nan 0.000 0.497 215 R N -0.149 120.403 120.500 0.086 0.000 2.075 215 R HA -0.172 4.168 4.340 0.000 0.000 0.232 215 R C 1.931 178.139 176.300 -0.154 0.000 1.126 215 R CA 1.504 57.601 56.100 -0.005 0.000 0.963 215 R CB -0.874 29.465 30.300 0.066 0.000 0.858 215 R HN 0.275 nan 8.270 nan 0.000 0.435 216 D N 0.924 121.230 120.400 -0.156 0.000 2.104 216 D HA -0.153 4.487 4.640 0.000 0.000 0.194 216 D C 1.845 177.934 176.300 -0.350 0.000 0.994 216 D CA 1.812 55.692 54.000 -0.199 0.000 0.830 216 D CB -0.116 40.593 40.800 -0.153 0.000 0.959 216 D HN 0.199 nan 8.370 nan 0.000 0.452 217 A N -0.008 122.474 122.820 -0.563 0.000 1.908 217 A HA -0.137 4.183 4.320 0.000 0.000 0.218 217 A C 2.434 179.509 177.584 -0.847 0.000 1.181 217 A CA 2.648 54.109 52.037 -0.960 0.000 0.627 217 A CB -0.742 17.101 19.000 -1.927 0.000 0.818 217 A HN 0.383 nan 8.150 nan 0.000 0.445 218 V N -4.382 115.094 119.914 -0.730 0.000 3.590 218 V HA 0.537 4.657 4.120 0.000 0.000 0.265 218 V C 1.240 177.172 176.094 -0.270 0.000 1.239 218 V CA 0.613 62.641 62.300 -0.455 0.000 1.117 218 V CB -0.793 30.764 31.823 -0.443 0.000 0.818 218 V HN 1.695 nan 8.190 nan 0.000 0.451 219 G N 1.668 110.322 108.800 -0.243 0.000 2.341 219 G HA2 -0.168 3.792 3.960 0.000 0.000 0.278 219 G HA3 -0.168 3.792 3.960 0.000 0.000 0.278 219 G C 0.019 174.852 174.900 -0.111 0.000 1.111 219 G CA 0.492 45.501 45.100 -0.153 0.000 0.982 219 G HN 1.338 nan 8.290 nan 0.000 0.502 229 K N 0.615 120.876 120.400 -0.231 0.000 2.160 229 K HA 0.058 4.378 4.320 0.000 0.000 0.206 229 K C 1.761 177.992 176.600 -0.616 0.000 1.047 229 K CA 1.679 57.560 56.287 -0.677 0.000 0.930 229 K CB -0.417 31.872 32.500 -0.352 0.000 0.720 229 K HN 0.519 nan 8.250 nan 0.000 0.450 230 A N 1.281 123.949 122.820 -0.253 0.000 2.225 230 A HA -0.108 4.212 4.320 0.000 0.000 0.215 230 A C 1.969 179.502 177.584 -0.086 0.000 1.164 230 A CA 1.757 53.712 52.037 -0.137 0.000 0.710 230 A CB -0.697 18.274 19.000 -0.048 0.000 0.780 230 A HN 0.466 nan 8.150 nan 0.000 0.473 231 T N -4.285 110.231 114.554 -0.063 0.000 3.107 231 T HA 0.160 4.510 4.350 0.000 0.000 0.249 231 T C 1.092 175.921 174.700 0.214 0.000 1.096 231 T CA 0.908 63.096 62.100 0.145 0.000 1.012 231 T CB -0.410 68.673 68.868 0.360 0.000 0.977 231 T HN 0.771 nan 8.240 nan 0.000 0.527 232 Y N -0.713 119.598 120.300 0.018 0.000 2.619 232 Y HA 0.513 5.063 4.550 0.000 0.000 0.273 232 Y C 0.731 176.620 175.900 -0.018 0.000 1.175 232 Y CA -1.133 56.961 58.100 -0.010 0.000 1.157 232 Y CB 0.075 38.502 38.460 -0.055 0.000 1.329 232 Y HN 0.060 nan 8.280 nan 0.000 0.503 233 Q N 1.906 121.564 119.800 -0.237 0.000 2.306 233 Q HA 0.387 4.728 4.340 0.000 0.000 0.241 233 Q C -0.514 175.425 176.000 -0.103 0.000 0.948 233 Q CA -0.430 55.300 55.803 -0.122 0.000 0.886 233 Q CB 1.367 30.022 28.738 -0.139 0.000 1.227 233 Q HN 0.275 nan 8.270 nan 0.000 0.457 234 M N 1.291 120.798 119.600 -0.156 0.000 2.243 234 M HA 0.044 4.524 4.480 0.000 0.000 0.341 234 M C 0.040 176.358 176.300 0.029 0.000 1.130 234 M CA -0.317 54.879 55.300 -0.174 0.000 1.162 234 M CB 0.363 32.612 32.600 -0.584 0.000 1.497 234 M HN 0.511 nan 8.290 nan 0.000 0.456 235 D N 3.480 123.937 120.400 0.096 0.000 2.401 235 D HA 0.078 4.718 4.640 0.000 0.000 0.254 235 D C -1.743 174.786 176.300 0.382 0.000 1.192 235 D CA -1.639 52.470 54.000 0.182 0.000 0.885 235 D CB 1.126 42.003 40.800 0.128 0.000 1.147 235 D HN 0.239 nan 8.370 nan 0.000 0.478 236 P HA -0.166 nan 4.420 nan 0.000 0.218 236 P C 0.732 178.179 177.300 0.245 0.000 1.146 236 P CA 1.402 64.714 63.100 0.353 0.000 0.820 236 P CB 0.152 32.001 31.700 0.248 0.000 0.778 237 A N -2.054 120.883 122.820 0.195 0.000 2.168 237 A HA -0.037 4.283 4.320 0.000 0.000 0.215 237 A C 0.813 178.499 177.584 0.169 0.000 1.152 237 A CA 0.686 52.806 52.037 0.137 0.000 0.716 237 A CB -0.710 18.350 19.000 0.099 0.000 0.794 237 A HN 0.182 nan 8.150 nan 0.000 0.465 238 N N -0.909 117.948 118.700 0.262 0.000 2.421 238 N HA 0.395 5.135 4.740 0.000 0.000 0.285 238 N C 0.428 176.126 175.510 0.313 0.000 1.027 238 N CA 0.136 53.331 53.050 0.243 0.000 0.918 238 N CB 1.751 40.359 38.487 0.203 0.000 1.152 238 N HN 0.105 nan 8.380 nan 0.000 0.485 239 S N 1.146 116.982 115.700 0.227 0.000 2.748 239 S HA 0.045 4.515 4.470 0.000 0.000 0.241 239 S C 0.791 175.509 174.600 0.197 0.000 1.064 239 S CA 0.210 58.544 58.200 0.222 0.000 0.892 239 S CB 0.000 63.294 63.200 0.156 0.000 0.810 239 S HN 0.417 nan 8.310 nan 0.000 0.555 240 D N 1.821 122.322 120.400 0.169 0.000 2.149 240 D HA -0.122 4.518 4.640 0.000 0.000 0.198 240 D C 1.793 178.249 176.300 0.260 0.000 0.990 240 D CA 1.044 55.151 54.000 0.179 0.000 0.839 240 D CB -0.393 40.514 40.800 0.177 0.000 0.948 240 D HN 0.627 nan 8.370 nan 0.000 0.460 241 E N 0.422 120.766 120.200 0.241 0.000 2.160 241 E HA -0.193 4.158 4.350 0.000 0.000 0.195 241 E C 1.927 178.648 176.600 0.202 0.000 0.991 241 E CA 1.006 57.545 56.400 0.233 0.000 0.810 241 E CB 0.035 29.812 29.700 0.128 0.000 0.742 241 E HN 0.190 nan 8.360 nan 0.000 0.466 242 A N 0.805 123.729 122.820 0.174 0.000 1.972 242 A HA -0.137 4.183 4.320 0.000 0.000 0.219 242 A C 2.142 179.822 177.584 0.161 0.000 1.169 242 A CA 0.954 53.076 52.037 0.142 0.000 0.635 242 A CB -0.496 18.628 19.000 0.207 0.000 0.810 242 A HN 0.286 nan 8.150 nan 0.000 0.446 243 L N -1.397 119.936 121.223 0.184 0.000 2.093 243 L HA -0.163 4.177 4.340 0.000 0.000 0.208 243 L C 2.573 179.532 176.870 0.148 0.000 1.085 243 L CA 1.120 56.098 54.840 0.231 0.000 0.755 243 L CB -0.818 41.304 42.059 0.105 0.000 0.904 243 L HN 0.471 nan 8.230 nan 0.000 0.435 244 H N -0.060 119.107 119.070 0.161 0.000 2.387 244 H HA -0.110 4.446 4.556 0.000 0.000 0.299 244 H C 2.184 177.540 175.328 0.047 0.000 1.090 244 H CA 1.123 57.236 56.048 0.108 0.000 1.332 244 H CB 0.161 29.970 29.762 0.078 0.000 1.386 244 H HN 0.354 nan 8.280 nan 0.000 0.516 245 E N 0.596 120.880 120.200 0.140 0.000 2.031 245 E HA -0.107 4.243 4.350 0.000 0.000 0.193 245 E C 2.579 179.157 176.600 -0.037 0.000 0.994 245 E CA 0.643 57.068 56.400 0.042 0.000 0.800 245 E CB -0.318 29.393 29.700 0.018 0.000 0.752 245 E HN 0.197 nan 8.360 nan 0.000 0.447 246 V N 1.726 121.583 119.914 -0.096 0.000 2.295 246 V HA -0.273 3.847 4.120 0.000 0.000 0.246 246 V C 2.507 178.315 176.094 -0.476 0.000 1.049 246 V CA 1.865 63.981 62.300 -0.306 0.000 1.024 246 V CB -0.951 30.631 31.823 -0.402 0.000 0.648 246 V HN 0.263 nan 8.190 nan 0.000 0.447 247 A N 0.062 122.615 122.820 -0.445 0.000 1.917 247 A HA -0.216 4.104 4.320 0.000 0.000 0.219 247 A C 2.436 179.947 177.584 -0.120 0.000 1.182 247 A CA 2.472 54.340 52.037 -0.282 0.000 0.633 247 A CB -0.896 18.161 19.000 0.094 0.000 0.819 247 A HN 0.607 nan 8.150 nan 0.000 0.448 248 A N -0.117 122.672 122.820 -0.051 0.000 1.877 248 A HA -0.192 4.128 4.320 0.000 0.000 0.216 248 A C 1.775 179.334 177.584 -0.043 0.000 1.186 248 A CA 1.938 53.965 52.037 -0.016 0.000 0.620 248 A CB -0.626 18.381 19.000 0.013 0.000 0.822 248 A HN 0.472 nan 8.150 nan 0.000 0.443 249 D N -0.040 120.317 120.400 -0.072 0.000 2.144 249 D HA -0.090 4.550 4.640 0.000 0.000 0.199 249 D C 1.929 178.184 176.300 -0.075 0.000 0.984 249 D CA 0.867 54.829 54.000 -0.064 0.000 0.834 249 D CB -0.308 40.455 40.800 -0.062 0.000 0.955 249 D HN 0.456 nan 8.370 nan 0.000 0.465 250 L N 0.587 121.735 121.223 -0.125 0.000 2.056 250 L HA -0.115 4.225 4.340 0.000 0.000 0.207 250 L C 2.505 179.349 176.870 -0.044 0.000 1.078 250 L CA 1.090 55.872 54.840 -0.096 0.000 0.749 250 L CB -0.386 41.581 42.059 -0.153 0.000 0.901 250 L HN -0.022 nan 8.230 nan 0.000 0.433 251 A N -0.158 122.641 122.820 -0.036 0.000 1.933 251 A HA -0.215 4.105 4.320 0.000 0.000 0.218 251 A C 2.057 179.638 177.584 -0.005 0.000 1.175 251 A CA 1.580 53.613 52.037 -0.006 0.000 0.628 251 A CB -0.417 18.587 19.000 0.007 0.000 0.814 251 A HN 0.475 nan 8.150 nan 0.000 0.444 252 E N -1.755 118.438 120.200 -0.012 0.000 2.482 252 E HA 0.212 4.562 4.350 0.000 0.000 0.196 252 E C 1.043 177.639 176.600 -0.007 0.000 1.047 252 E CA 0.338 56.733 56.400 -0.007 0.000 0.869 252 E CB -0.079 29.616 29.700 -0.008 0.000 0.836 252 E HN 0.766 nan 8.360 nan 0.000 0.520 253 G N 0.758 109.552 108.800 -0.011 0.000 2.159 253 G HA2 -0.192 3.768 3.960 0.000 0.000 0.170 253 G HA3 -0.192 3.768 3.960 0.000 0.000 0.170 253 G C 0.281 175.175 174.900 -0.010 0.000 1.007 253 G CA -0.250 44.846 45.100 -0.007 0.000 0.672 253 G HN 0.410 nan 8.290 nan 0.000 0.507 254 A N 0.268 123.077 122.820 -0.019 0.000 2.540 254 A HA 0.481 4.801 4.320 0.000 0.000 0.239 254 A C 1.199 178.772 177.584 -0.017 0.000 1.061 254 A CA 1.027 53.051 52.037 -0.022 0.000 0.758 254 A CB 0.281 19.262 19.000 -0.030 0.000 0.991 254 A HN 0.258 nan 8.150 nan 0.000 0.502 255 D N 1.094 121.482 120.400 -0.020 0.000 2.271 255 D HA 0.114 4.754 4.640 0.000 0.000 0.206 255 D C 0.096 176.401 176.300 0.008 0.000 0.967 255 D CA 1.277 55.272 54.000 -0.009 0.000 0.867 255 D CB 0.145 40.933 40.800 -0.021 0.000 0.960 255 D HN 0.635 nan 8.370 nan 0.000 0.509 256 M N 0.405 119.997 119.600 -0.015 0.000 2.421 256 M HA 0.247 4.727 4.480 0.000 0.000 0.287 256 M C -1.068 175.239 176.300 0.013 0.000 1.183 256 M CA -0.857 54.463 55.300 0.033 0.000 0.916 256 M CB 3.640 36.136 32.600 -0.174 0.000 1.701 256 M HN -0.307 nan 8.290 nan 0.000 0.470 257 V N 0.200 120.171 119.914 0.095 0.000 2.769 257 V HA 0.895 5.015 4.120 0.000 0.000 0.312 257 V C -0.957 175.186 176.094 0.083 0.000 1.061 257 V CA -0.719 61.604 62.300 0.037 0.000 0.931 257 V CB 2.018 33.832 31.823 -0.015 0.000 1.010 257 V HN 1.032 nan 8.190 nan 0.000 0.433 258 M N 3.695 123.300 119.600 0.008 0.000 2.464 258 M HA 0.797 5.277 4.480 0.000 0.000 0.308 258 M C -1.621 174.691 176.300 0.021 0.000 1.127 258 M CA -0.409 54.881 55.300 -0.017 0.000 0.913 258 M CB 2.208 34.659 32.600 -0.248 0.000 1.689 258 M HN 0.630 nan 8.290 nan 0.000 0.445 259 V N 3.979 123.929 119.914 0.060 0.000 2.483 259 V HA 0.641 4.761 4.120 0.000 0.000 0.295 259 V C -0.668 175.503 176.094 0.128 0.000 1.035 259 V CA -0.621 61.750 62.300 0.117 0.000 0.896 259 V CB 1.694 33.617 31.823 0.167 0.000 0.986 259 V HN 0.840 nan 8.190 nan 0.000 0.447 260 K N 5.655 126.153 120.400 0.165 0.000 2.535 260 K HA 0.534 4.854 4.320 0.000 0.000 0.251 260 K C -2.951 173.752 176.600 0.171 0.000 0.942 260 K CA -1.648 54.756 56.287 0.196 0.000 0.798 260 K CB 3.011 35.652 32.500 0.234 0.000 1.267 260 K HN 0.323 nan 8.250 nan 0.000 0.434 261 P HA 0.093 nan 4.420 nan 0.000 0.285 261 P C -0.152 177.323 177.300 0.291 0.000 1.282 261 P CA -0.077 63.164 63.100 0.236 0.000 0.778 261 P CB 0.601 32.438 31.700 0.229 0.000 1.222 262 G N -1.406 107.573 108.800 0.298 0.000 2.613 262 G HA2 -0.000 3.960 3.960 0.000 0.000 0.218 262 G HA3 -0.000 3.960 3.960 0.000 0.000 0.218 262 G C 1.343 176.533 174.900 0.483 0.000 1.508 262 G CA 0.168 45.480 45.100 0.353 0.000 0.788 262 G HN 0.377 nan 8.290 nan 0.000 0.603 263 M N 1.239 121.109 119.600 0.450 0.000 2.213 263 M HA -0.002 4.478 4.480 0.000 0.000 0.263 263 M C -0.682 175.597 176.300 -0.034 0.000 1.062 263 M CA 1.328 56.726 55.300 0.163 0.000 1.105 263 M CB -0.452 32.163 32.600 0.025 0.000 1.385 263 M HN 0.106 nan 8.290 nan 0.000 0.417 264 P HA -0.090 nan 4.420 nan 0.000 0.239 264 P C -0.439 176.387 177.300 -0.791 0.000 1.184 264 P CA 1.241 64.072 63.100 -0.447 0.000 0.760 264 P CB -0.169 31.184 31.700 -0.578 0.000 0.884 265 Y N -2.318 117.953 120.300 -0.049 0.000 2.721 265 Y HA 0.273 4.823 4.550 0.000 0.000 0.251 265 Y C 1.576 177.502 175.900 0.043 0.000 1.136 265 Y CA -0.301 57.768 58.100 -0.051 0.000 1.142 265 Y CB -0.380 38.031 38.460 -0.082 0.000 1.212 265 Y HN -0.214 nan 8.280 nan 0.000 0.565 266 L N 0.550 121.825 121.223 0.087 0.000 2.131 266 L HA -0.231 4.109 4.340 0.000 0.000 0.210 266 L C 2.139 179.059 176.870 0.085 0.000 1.092 266 L CA 1.725 56.630 54.840 0.109 0.000 0.759 266 L CB -0.215 41.861 42.059 0.028 0.000 0.903 266 L HN 0.431 nan 8.230 nan 0.000 0.435 267 D N 0.504 120.933 120.400 0.048 0.000 2.149 267 D HA -0.228 4.412 4.640 0.000 0.000 0.198 267 D C 2.024 178.383 176.300 0.099 0.000 0.990 267 D CA 1.251 55.283 54.000 0.053 0.000 0.839 267 D CB -0.254 40.561 40.800 0.025 0.000 0.948 267 D HN 0.238 nan 8.370 nan 0.000 0.460 268 I N 1.227 121.888 120.570 0.152 0.000 2.179 268 I HA -0.187 3.983 4.170 0.000 0.000 0.242 268 I C 2.849 179.073 176.117 0.178 0.000 1.088 268 I CA 0.402 61.824 61.300 0.203 0.000 1.357 268 I CB -1.216 36.972 38.000 0.313 0.000 1.051 268 I HN -0.030 nan 8.210 nan 0.000 0.409 269 V N 1.404 121.422 119.914 0.174 0.000 2.250 269 V HA -0.336 3.784 4.120 0.000 0.000 0.250 269 V C 2.815 178.974 176.094 0.108 0.000 1.060 269 V CA 2.394 64.779 62.300 0.142 0.000 1.030 269 V CB -0.911 31.008 31.823 0.159 0.000 0.643 269 V HN 0.344 nan 8.190 nan 0.000 0.445 270 R N 0.458 121.013 120.500 0.092 0.000 2.083 270 R HA -0.136 4.204 4.340 0.000 0.000 0.237 270 R C 2.394 178.729 176.300 0.059 0.000 1.137 270 R CA 1.803 57.940 56.100 0.061 0.000 0.951 270 R CB -0.501 29.826 30.300 0.044 0.000 0.851 270 R HN 0.462 nan 8.270 nan 0.000 0.434 271 R N -0.507 120.037 120.500 0.073 0.000 2.092 271 R HA -0.049 4.291 4.340 0.000 0.000 0.231 271 R C 2.236 178.584 176.300 0.080 0.000 1.119 271 R CA 1.468 57.604 56.100 0.060 0.000 0.970 271 R CB -0.366 29.980 30.300 0.077 0.000 0.864 271 R HN 0.112 nan 8.270 nan 0.000 0.440 272 V N 1.510 121.511 119.914 0.146 0.000 2.307 272 V HA -0.248 3.872 4.120 0.000 0.000 0.245 272 V C 2.313 178.540 176.094 0.222 0.000 1.045 272 V CA 1.786 64.236 62.300 0.249 0.000 1.024 272 V CB -0.412 31.547 31.823 0.227 0.000 0.651 272 V HN 0.179 nan 8.190 nan 0.000 0.449 273 K N 0.889 121.364 120.400 0.124 0.000 2.032 273 K HA -0.203 4.117 4.320 0.000 0.000 0.209 273 K C 1.727 178.356 176.600 0.049 0.000 1.048 273 K CA 2.064 58.400 56.287 0.082 0.000 0.927 273 K CB -0.771 31.754 32.500 0.041 0.000 0.712 273 K HN 0.440 nan 8.250 nan 0.000 0.441 274 D N 0.470 120.881 120.400 0.018 0.000 2.117 274 D HA -0.128 4.512 4.640 0.000 0.000 0.197 274 D C 1.779 178.024 176.300 -0.090 0.000 0.987 274 D CA 1.026 55.010 54.000 -0.027 0.000 0.829 274 D CB -0.003 40.780 40.800 -0.029 0.000 0.961 274 D HN 0.351 nan 8.370 nan 0.000 0.460 275 E N -0.523 119.574 120.200 -0.172 0.000 2.076 275 E HA -0.037 4.313 4.350 0.000 0.000 0.190 275 E C 1.876 178.157 176.600 -0.532 0.000 0.979 275 E CA 0.589 56.721 56.400 -0.447 0.000 0.807 275 E CB -0.138 29.125 29.700 -0.728 0.000 0.761 275 E HN 0.368 nan 8.360 nan 0.000 0.454 276 F N 0.028 119.979 119.950 0.002 0.000 2.678 276 F HA 0.271 4.798 4.527 0.000 0.000 0.291 276 F C 0.789 176.593 175.800 0.006 0.000 1.123 276 F CA -0.180 57.823 58.000 0.004 0.000 1.395 276 F CB 0.096 39.102 39.000 0.009 0.000 1.121 276 F HN -0.250 nan 8.300 nan 0.000 0.592 277 R N 0.095 120.679 120.500 0.140 0.000 3.516 277 R HA -0.161 4.179 4.340 0.000 0.000 0.271 277 R C -0.229 176.126 176.300 0.092 0.000 1.098 277 R CA 0.317 56.466 56.100 0.082 0.000 0.732 277 R CB -1.975 28.351 30.300 0.043 0.000 1.152 277 R HN 0.274 nan 8.270 nan 0.000 0.455 278 A N 0.392 123.285 122.820 0.122 0.000 2.313 278 A HA 0.741 5.061 4.320 0.000 0.000 0.323 278 A C -2.437 175.193 177.584 0.076 0.000 1.133 278 A CA -1.798 50.298 52.037 0.098 0.000 0.847 278 A CB 0.831 19.893 19.000 0.103 0.000 1.308 278 A HN -0.088 nan 8.150 nan 0.000 0.475 279 P HA 0.236 nan 4.420 nan 0.000 0.265 279 P C -0.707 176.688 177.300 0.159 0.000 1.222 279 P CA 0.661 63.833 63.100 0.119 0.000 0.767 279 P CB 0.517 32.367 31.700 0.250 0.000 0.801 280 T N 4.492 118.989 114.554 -0.095 0.000 2.812 280 T HA 0.591 4.941 4.350 0.000 0.000 0.282 280 T C -0.481 173.986 174.700 -0.387 0.000 0.990 280 T CA -0.101 61.965 62.100 -0.056 0.000 0.960 280 T CB 0.363 69.209 68.868 -0.037 0.000 0.948 280 T HN 0.025 nan 8.240 nan 0.000 0.438 281 F N 1.398 121.303 119.950 -0.075 0.000 2.598 281 F HA 0.827 5.354 4.527 0.000 0.000 0.327 281 F C -0.015 175.702 175.800 -0.139 0.000 1.057 281 F CA -1.071 56.852 58.000 -0.128 0.000 0.957 281 F CB 1.773 40.670 39.000 -0.172 0.000 1.278 281 F HN 0.293 nan 8.300 nan 0.000 0.484 282 V N 1.548 121.426 119.914 -0.060 0.000 2.932 282 V HA 0.474 4.594 4.120 0.000 0.000 0.307 282 V C -2.179 173.784 176.094 -0.218 0.000 1.147 282 V CA -0.649 61.566 62.300 -0.141 0.000 0.951 282 V CB 2.120 33.795 31.823 -0.247 0.000 1.031 282 V HN 0.580 nan 8.190 nan 0.000 0.426 283 Y N 4.740 124.914 120.300 -0.210 0.000 2.369 283 Y HA 0.471 5.021 4.550 0.000 0.000 0.337 283 Y C 0.273 176.110 175.900 -0.105 0.000 0.961 283 Y CA -0.452 57.555 58.100 -0.155 0.000 1.186 283 Y CB 1.536 39.965 38.460 -0.052 0.000 1.139 283 Y HN 0.739 nan 8.280 nan 0.000 0.494 284 Q N 6.626 126.528 119.800 0.170 0.000 2.402 284 Q HA 0.410 4.750 4.340 0.000 0.000 0.238 284 Q C -0.468 175.830 176.000 0.496 0.000 1.126 284 Q CA -0.500 55.479 55.803 0.294 0.000 0.904 284 Q CB 0.234 29.150 28.738 0.296 0.000 1.357 284 Q HN 0.659 nan 8.270 nan 0.000 0.491 285 V N 1.198 121.371 119.914 0.432 0.000 3.336 285 V HA 0.200 4.320 4.120 0.000 0.000 0.304 285 V C 1.429 177.824 176.094 0.501 0.000 1.073 285 V CA 0.414 62.951 62.300 0.394 0.000 1.074 285 V CB 1.096 33.055 31.823 0.227 0.000 1.161 285 V HN 0.894 nan 8.190 nan 0.000 0.460 286 S N 1.261 117.242 115.700 0.468 0.000 2.372 286 S HA -0.157 4.313 4.470 0.000 0.000 0.227 286 S C 1.909 176.678 174.600 0.281 0.000 1.044 286 S CA 1.663 60.015 58.200 0.253 0.000 1.050 286 S CB -1.587 61.729 63.200 0.194 0.000 0.901 286 S HN 1.597 nan 8.310 nan 0.000 0.447 287 G N 1.283 110.272 108.800 0.315 0.000 2.422 287 G HA2 -0.098 3.862 3.960 0.000 0.000 0.218 287 G HA3 -0.098 3.862 3.960 0.000 0.000 0.218 287 G C 1.364 176.489 174.900 0.375 0.000 1.140 287 G CA 0.728 46.022 45.100 0.324 0.000 0.775 287 G HN 0.673 nan 8.290 nan 0.000 0.545 288 E N -0.682 119.749 120.200 0.385 0.000 2.072 288 E HA -0.143 4.207 4.350 0.000 0.000 0.191 288 E C 2.040 178.949 176.600 0.515 0.000 0.985 288 E CA 0.941 57.587 56.400 0.408 0.000 0.801 288 E CB -0.282 29.633 29.700 0.358 0.000 0.750 288 E HN 0.567 nan 8.360 nan 0.000 0.452 289 Y N 1.397 121.871 120.300 0.289 0.000 2.128 289 Y HA -0.272 4.278 4.550 0.000 0.000 0.284 289 Y C 2.256 178.253 175.900 0.160 0.000 1.154 289 Y CA 1.679 59.841 58.100 0.103 0.000 1.149 289 Y CB -0.369 38.022 38.460 -0.114 0.000 0.976 289 Y HN 0.001 nan 8.280 nan 0.000 0.505 290 A N 0.540 123.509 122.820 0.249 0.000 1.877 290 A HA -0.224 4.097 4.320 0.000 0.000 0.216 290 A C 2.354 179.985 177.584 0.078 0.000 1.186 290 A CA 2.055 54.172 52.037 0.134 0.000 0.620 290 A CB -0.857 18.241 19.000 0.163 0.000 0.822 290 A HN 0.619 nan 8.150 nan 0.000 0.443 291 M N -1.645 118.043 119.600 0.148 0.000 2.080 291 M HA -0.216 4.264 4.480 0.000 0.000 0.260 291 M C 2.206 178.528 176.300 0.035 0.000 1.068 291 M CA 2.082 57.436 55.300 0.090 0.000 1.109 291 M CB -0.573 32.080 32.600 0.088 0.000 1.342 291 M HN 0.601 nan 8.290 nan 0.000 0.405 292 H N -1.033 118.097 119.070 0.100 0.000 2.326 292 H HA -0.117 4.439 4.556 0.000 0.000 0.301 292 H C 1.895 177.245 175.328 0.037 0.000 1.081 292 H CA 1.908 58.018 56.048 0.104 0.000 1.334 292 H CB -0.107 29.784 29.762 0.214 0.000 1.385 292 H HN 0.194 nan 8.280 nan 0.000 0.504 293 M N 0.095 119.741 119.600 0.076 0.000 2.086 293 M HA -0.050 4.430 4.480 0.000 0.000 0.261 293 M C 2.422 178.690 176.300 -0.054 0.000 1.067 293 M CA 1.772 57.043 55.300 -0.048 0.000 1.116 293 M CB -0.606 31.815 32.600 -0.299 0.000 1.348 293 M HN 0.324 nan 8.290 nan 0.000 0.407 294 G N -0.964 107.797 108.800 -0.065 0.000 2.440 294 G HA2 -0.153 3.807 3.960 0.000 0.000 0.218 294 G HA3 -0.153 3.807 3.960 0.000 0.000 0.218 294 G C 1.532 176.306 174.900 -0.211 0.000 1.154 294 G CA 1.034 46.062 45.100 -0.120 0.000 0.767 294 G HN 0.653 nan 8.290 nan 0.000 0.552 295 A N 0.591 123.348 122.820 -0.105 0.000 1.930 295 A HA 0.118 4.438 4.320 0.000 0.000 0.217 295 A C 2.390 179.922 177.584 -0.087 0.000 1.175 295 A CA 1.128 53.118 52.037 -0.079 0.000 0.627 295 A CB -0.301 18.768 19.000 0.114 0.000 0.815 295 A HN 0.372 nan 8.150 nan 0.000 0.443 296 I N -0.509 120.039 120.570 -0.037 0.000 2.226 296 I HA -0.317 3.853 4.170 0.000 0.000 0.245 296 I C 2.750 178.821 176.117 -0.076 0.000 1.100 296 I CA 1.527 62.812 61.300 -0.025 0.000 1.374 296 I CB -0.380 37.622 38.000 0.003 0.000 1.057 296 I HN 0.428 nan 8.210 nan 0.000 0.413 297 Q N 0.336 120.068 119.800 -0.112 0.000 2.167 297 Q HA -0.157 4.183 4.340 0.000 0.000 0.202 297 Q C 1.518 177.389 176.000 -0.215 0.000 0.970 297 Q CA 1.098 56.824 55.803 -0.129 0.000 0.855 297 Q CB -0.107 28.562 28.738 -0.114 0.000 0.911 297 Q HN 0.487 nan 8.270 nan 0.000 0.438 298 N N -0.603 117.857 118.700 -0.401 0.000 2.467 298 N HA 0.020 4.760 4.740 0.000 0.000 0.184 298 N C 0.712 175.970 175.510 -0.419 0.000 1.106 298 N CA 0.959 53.615 53.050 -0.656 0.000 0.892 298 N CB 0.650 38.151 38.487 -1.644 0.000 0.969 298 N HN 0.366 nan 8.380 nan 0.000 0.454 299 G N -0.454 108.236 108.800 -0.183 0.000 2.143 299 G HA2 -0.216 3.744 3.960 0.000 0.000 0.248 299 G HA3 -0.216 3.744 3.960 0.000 0.000 0.248 299 G C 0.489 175.496 174.900 0.178 0.000 0.991 299 G CA 0.267 45.370 45.100 0.006 0.000 0.689 299 G HN 0.290 nan 8.290 nan 0.000 0.522 300 W N -0.483 120.815 121.300 -0.005 0.000 2.640 300 W HA 0.557 5.217 4.660 0.000 0.000 0.268 300 W C 1.273 177.784 176.519 -0.014 0.000 1.263 300 W CA 0.083 57.421 57.345 -0.011 0.000 1.344 300 W CB -0.083 29.368 29.460 -0.014 0.000 1.093 300 W HN 0.216 nan 8.180 nan 0.000 0.603 301 L N -0.462 120.872 121.223 0.185 0.000 2.409 301 L HA 0.640 4.980 4.340 0.000 0.000 0.262 301 L C 0.216 177.122 176.870 0.060 0.000 0.992 301 L CA -1.141 53.761 54.840 0.104 0.000 0.817 301 L CB 1.577 43.690 42.059 0.089 0.000 1.350 301 L HN -0.344 nan 8.230 nan 0.000 0.411 302 A N 1.199 124.043 122.820 0.039 0.000 2.386 302 A HA 0.204 4.524 4.320 0.000 0.000 0.248 302 A C 0.857 178.440 177.584 -0.001 0.000 1.082 302 A CA -0.088 51.960 52.037 0.018 0.000 0.789 302 A CB 0.291 19.298 19.000 0.011 0.000 1.025 302 A HN 0.929 nan 8.150 nan 0.000 0.490 303 E N 0.663 120.854 120.200 -0.014 0.000 2.265 303 E HA -0.164 4.186 4.350 0.000 0.000 0.196 303 E C 2.032 178.589 176.600 -0.072 0.000 0.996 303 E CA 1.284 57.657 56.400 -0.044 0.000 0.832 303 E CB -0.083 29.599 29.700 -0.031 0.000 0.756 303 E HN 0.882 nan 8.360 nan 0.000 0.491 304 S N 0.509 116.181 115.700 -0.046 0.000 2.442 304 S HA -0.158 4.312 4.470 0.000 0.000 0.236 304 S C 2.243 176.802 174.600 -0.068 0.000 1.007 304 S CA 1.084 59.253 58.200 -0.051 0.000 0.965 304 S CB -0.730 62.453 63.200 -0.029 0.000 0.773 304 S HN 0.276 nan 8.310 nan 0.000 0.504 305 V N 0.197 120.078 119.914 -0.055 0.000 2.568 305 V HA -0.109 4.011 4.120 0.000 0.000 0.253 305 V C 2.151 178.159 176.094 -0.145 0.000 1.072 305 V CA 1.498 63.774 62.300 -0.039 0.000 1.084 305 V CB -1.171 30.696 31.823 0.074 0.000 0.676 305 V HN 0.517 nan 8.190 nan 0.000 0.469 306 I N -0.011 120.399 120.570 -0.267 0.000 2.127 306 I HA -0.240 3.930 4.170 0.000 0.000 0.241 306 I C 2.673 178.632 176.117 -0.264 0.000 1.075 306 I CA 2.187 63.199 61.300 -0.480 0.000 1.334 306 I CB -0.373 37.234 38.000 -0.653 0.000 1.040 306 I HN 0.271 nan 8.210 nan 0.000 0.405 307 L N 0.092 121.217 121.223 -0.163 0.000 2.141 307 L HA -0.193 4.148 4.340 0.000 0.000 0.209 307 L C 2.564 179.382 176.870 -0.087 0.000 1.094 307 L CA 1.170 55.954 54.840 -0.094 0.000 0.763 307 L CB -0.523 41.499 42.059 -0.062 0.000 0.908 307 L HN 0.345 nan 8.230 nan 0.000 0.437 308 E N 0.326 120.469 120.200 -0.095 0.000 2.051 308 E HA -0.254 4.096 4.350 0.000 0.000 0.192 308 E C 2.289 178.811 176.600 -0.129 0.000 0.991 308 E CA 1.736 58.083 56.400 -0.088 0.000 0.799 308 E CB 0.075 29.737 29.700 -0.063 0.000 0.748 308 E HN 0.476 nan 8.360 nan 0.000 0.449 309 S N 0.349 115.955 115.700 -0.158 0.000 2.383 309 S HA -0.163 4.307 4.470 0.000 0.000 0.229 309 S C 2.055 176.473 174.600 -0.303 0.000 1.030 309 S CA 1.167 59.222 58.200 -0.243 0.000 1.002 309 S CB -0.519 62.509 63.200 -0.286 0.000 0.829 309 S HN 0.322 nan 8.310 nan 0.000 0.467 310 L N 0.830 121.998 121.223 -0.091 0.000 2.131 310 L HA -0.006 4.334 4.340 0.000 0.000 0.206 310 L C 2.984 179.875 176.870 0.035 0.000 1.087 310 L CA 1.361 56.259 54.840 0.097 0.000 0.767 310 L CB -1.265 40.866 42.059 0.120 0.000 0.917 310 L HN 0.327 nan 8.230 nan 0.000 0.441 311 T N 0.361 114.890 114.554 -0.041 0.000 2.759 311 T HA -0.210 4.140 4.350 0.000 0.000 0.269 311 T C 2.037 176.689 174.700 -0.080 0.000 1.042 311 T CA 1.398 63.473 62.100 -0.043 0.000 1.140 311 T CB -0.218 68.619 68.868 -0.051 0.000 0.864 311 T HN 0.448 nan 8.240 nan 0.000 0.455 312 A N 0.897 123.604 122.820 -0.189 0.000 1.940 312 A HA -0.029 4.291 4.320 0.000 0.000 0.219 312 A C 1.910 179.377 177.584 -0.196 0.000 1.176 312 A CA 1.335 53.229 52.037 -0.239 0.000 0.631 312 A CB -0.891 17.885 19.000 -0.373 0.000 0.814 312 A HN 0.453 nan 8.150 nan 0.000 0.446 313 F N -0.035 119.907 119.950 -0.012 0.000 2.146 313 F HA -0.067 4.460 4.527 0.000 0.000 0.298 313 F C 2.203 177.983 175.800 -0.034 0.000 1.096 313 F CA 1.654 59.645 58.000 -0.015 0.000 1.275 313 F CB -0.596 38.397 39.000 -0.013 0.000 1.008 313 F HN 0.140 nan 8.300 nan 0.000 0.480 314 K N 0.652 121.132 120.400 0.133 0.000 2.063 314 K HA -0.179 4.141 4.320 0.000 0.000 0.208 314 K C 2.312 178.923 176.600 0.018 0.000 1.048 314 K CA 1.301 57.617 56.287 0.048 0.000 0.928 314 K CB -0.239 32.277 32.500 0.026 0.000 0.713 314 K HN 0.051 nan 8.250 nan 0.000 0.442 315 R N -0.448 120.055 120.500 0.005 0.000 2.075 315 R HA -0.052 4.288 4.340 0.000 0.000 0.232 315 R C 1.883 178.185 176.300 0.002 0.000 1.126 315 R CA 1.401 57.495 56.100 -0.009 0.000 0.963 315 R CB -0.326 29.957 30.300 -0.029 0.000 0.858 315 R HN 0.262 nan 8.270 nan 0.000 0.435 316 A N -0.676 122.156 122.820 0.020 0.000 2.168 316 A HA 0.106 4.426 4.320 0.000 0.000 0.215 316 A C 1.435 179.043 177.584 0.040 0.000 1.152 316 A CA 1.258 53.318 52.037 0.038 0.000 0.716 316 A CB -0.115 18.928 19.000 0.071 0.000 0.794 316 A HN 0.626 nan 8.150 nan 0.000 0.465 317 G N -2.806 106.011 108.800 0.028 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 0.341 175.224 174.900 -0.028 0.000 1.004 317 G CA 0.026 45.129 45.100 0.004 0.000 0.670 317 G HN 1.436 nan 8.290 nan 0.000 0.496 318 A N 0.495 123.303 122.820 -0.020 0.000 2.477 318 A HA 0.527 4.847 4.320 0.000 0.000 0.246 318 A C 1.161 178.618 177.584 -0.211 0.000 1.078 318 A CA 0.883 52.849 52.037 -0.120 0.000 0.770 318 A CB 0.303 19.253 19.000 -0.083 0.000 1.011 318 A HN 0.190 nan 8.150 nan 0.000 0.494 319 D N 1.506 121.653 120.400 -0.421 0.000 2.183 319 D HA 0.124 4.764 4.640 0.000 0.000 0.205 319 D C 0.920 176.925 176.300 -0.491 0.000 0.962 319 D CA 1.739 55.464 54.000 -0.460 0.000 0.849 319 D CB 0.316 40.771 40.800 -0.576 0.000 0.978 319 D HN 0.698 nan 8.370 nan 0.000 0.488 320 G N -0.043 108.311 108.800 -0.744 0.000 2.696 320 G HA2 0.605 4.566 3.960 0.000 0.000 0.295 320 G HA3 0.605 4.566 3.960 0.000 0.000 0.295 320 G C -1.429 173.380 174.900 -0.152 0.000 1.398 320 G CA -0.584 44.338 45.100 -0.296 0.000 0.920 320 G HN -0.014 nan 8.290 nan 0.000 0.492 321 I N 0.718 121.237 120.570 -0.086 0.000 2.478 321 I HA 0.271 4.441 4.170 0.000 0.000 0.287 321 I C -0.911 175.066 176.117 -0.234 0.000 1.042 321 I CA -0.664 60.510 61.300 -0.211 0.000 1.067 321 I CB 2.227 40.112 38.000 -0.191 0.000 1.233 321 I HN 0.130 nan 8.210 nan 0.000 0.431 322 L N 5.599 126.601 121.223 -0.370 0.000 2.315 322 L HA 0.494 4.835 4.340 0.000 0.000 0.283 322 L C 0.366 176.903 176.870 -0.554 0.000 1.089 322 L CA 0.491 54.968 54.840 -0.605 0.000 0.833 322 L CB 0.836 42.243 42.059 -1.086 0.000 1.170 322 L HN 0.604 nan 8.230 nan 0.000 0.442 323 T N 1.492 115.779 114.554 -0.445 0.000 3.032 323 T HA 0.345 4.696 4.350 0.000 0.000 0.312 323 T C 0.583 175.085 174.700 -0.330 0.000 1.078 323 T CA -0.386 61.560 62.100 -0.258 0.000 1.028 323 T CB 0.484 69.363 68.868 0.019 0.000 1.091 323 T HN 0.369 nan 8.240 nan 0.000 0.457 324 Y N 2.918 123.143 120.300 -0.126 0.000 2.574 324 Y HA 0.164 4.714 4.550 0.000 0.000 0.294 324 Y C 1.306 177.086 175.900 -0.200 0.000 1.142 324 Y CA 0.459 58.370 58.100 -0.315 0.000 1.314 324 Y CB -0.312 37.729 38.460 -0.697 0.000 0.991 324 Y HN 0.644 nan 8.280 nan 0.000 0.555 325 F N -0.948 119.142 119.950 0.233 0.000 2.804 325 F HA 0.192 4.719 4.527 0.000 0.000 0.303 325 F C 2.085 177.922 175.800 0.061 0.000 1.154 325 F CA -0.020 58.100 58.000 0.200 0.000 1.401 325 F CB -0.785 38.328 39.000 0.189 0.000 1.106 325 F HN 0.023 nan 8.300 nan 0.000 0.568 326 A N 0.294 123.171 122.820 0.095 0.000 1.908 326 A HA -0.246 4.075 4.320 0.000 0.000 0.218 326 A C 2.439 180.031 177.584 0.014 0.000 1.181 326 A CA 1.802 53.837 52.037 -0.004 0.000 0.627 326 A CB -0.526 18.378 19.000 -0.161 0.000 0.818 326 A HN 0.337 nan 8.150 nan 0.000 0.445 327 K N -0.813 119.596 120.400 0.015 0.000 2.057 327 K HA -0.182 4.138 4.320 0.000 0.000 0.206 327 K C 2.320 179.001 176.600 0.135 0.000 1.050 327 K CA 1.603 57.945 56.287 0.091 0.000 0.935 327 K CB -0.196 32.410 32.500 0.176 0.000 0.715 327 K HN 0.620 nan 8.250 nan 0.000 0.439 328 Q N -0.296 119.611 119.800 0.178 0.000 2.170 328 Q HA -0.126 4.214 4.340 0.000 0.000 0.203 328 Q C 1.809 177.871 176.000 0.103 0.000 0.976 328 Q CA 1.338 57.240 55.803 0.165 0.000 0.858 328 Q CB -0.037 28.845 28.738 0.241 0.000 0.907 328 Q HN 0.423 nan 8.270 nan 0.000 0.433 329 A N 0.463 123.343 122.820 0.100 0.000 1.897 329 A HA -0.059 4.261 4.320 0.000 0.000 0.215 329 A C 2.241 179.851 177.584 0.044 0.000 1.181 329 A CA 1.396 53.465 52.037 0.052 0.000 0.620 329 A CB -0.855 18.181 19.000 0.060 0.000 0.821 329 A HN 0.493 nan 8.150 nan 0.000 0.443 330 A N -0.186 122.664 122.820 0.051 0.000 1.908 330 A HA -0.187 4.133 4.320 0.000 0.000 0.218 330 A C 1.955 179.568 177.584 0.049 0.000 1.181 330 A CA 1.737 53.800 52.037 0.044 0.000 0.627 330 A CB -0.487 18.542 19.000 0.047 0.000 0.818 330 A HN 0.505 nan 8.150 nan 0.000 0.445 331 E N -0.121 120.117 120.200 0.063 0.000 2.051 331 E HA -0.234 4.116 4.350 0.000 0.000 0.192 331 E C 2.223 178.847 176.600 0.041 0.000 0.991 331 E CA 1.543 57.978 56.400 0.057 0.000 0.799 331 E CB -0.403 29.340 29.700 0.071 0.000 0.748 331 E HN 0.788 nan 8.360 nan 0.000 0.449 332 Q N 0.243 120.064 119.800 0.035 0.000 2.084 332 Q HA -0.091 4.249 4.340 0.000 0.000 0.202 332 Q C 2.502 178.512 176.000 0.016 0.000 0.978 332 Q CA 0.890 56.705 55.803 0.020 0.000 0.844 332 Q CB -0.102 28.640 28.738 0.006 0.000 0.898 332 Q HN 0.261 nan 8.270 nan 0.000 0.426 333 L N 0.033 121.267 121.223 0.018 0.000 2.056 333 L HA -0.167 4.173 4.340 0.000 0.000 0.207 333 L C 2.552 179.433 176.870 0.018 0.000 1.078 333 L CA 1.062 55.911 54.840 0.015 0.000 0.749 333 L CB -0.361 41.708 42.059 0.016 0.000 0.901 333 L HN 0.150 nan 8.230 nan 0.000 0.433 334 R N 0.412 120.926 120.500 0.023 0.000 2.293 334 R HA -0.073 4.267 4.340 0.000 0.000 0.219 334 R C 0.525 176.838 176.300 0.021 0.000 1.091 334 R CA 0.462 56.577 56.100 0.024 0.000 1.004 334 R CB 0.153 30.471 30.300 0.029 0.000 0.865 334 R HN 0.187 nan 8.270 nan 0.000 0.469 335 R N 0.871 121.383 120.500 0.020 0.000 4.138 335 R HA 0.222 4.562 4.340 0.000 0.000 0.206 335 R C -0.261 176.048 176.300 0.014 0.000 1.667 335 R CA 0.189 56.299 56.100 0.017 0.000 1.481 335 R CB 0.728 31.038 30.300 0.017 0.000 1.388 335 R HN 0.296 nan 8.270 nan 0.000 0.776 336 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