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 1w5m_1_B DATA FIRST_RESID 6 DATA SEQUENCE ANRAYPYTRL RRNRRDDFSR RLVRENVLTV DDLILPVFVL DGVNQRESIP DATA SEQUENCE SMPGVERLSI DQLLIEAEEW VALGIPALAL FPVTPVEKKS LDAAEAYNPE DATA SEQUENCE GIAQRATRAL RERFPELGII TDVCLDPFTT 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 0.000 177.576 177.584 -0.013 0.000 1.274 6 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 6 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 7 N N 0.151 118.844 118.700 -0.012 0.000 2.714 7 N HA -0.167 4.573 4.740 0.000 0.000 0.250 7 N C -0.166 175.334 175.510 -0.017 0.000 1.117 7 N CA 1.372 54.410 53.050 -0.019 0.000 0.719 7 N CB -1.148 37.317 38.487 -0.036 0.000 1.081 7 N HN 0.798 nan 8.380 nan 0.000 0.557 8 R N 0.592 121.093 120.500 0.001 0.000 2.401 8 R HA 0.502 4.842 4.340 0.000 0.000 0.299 8 R C 0.384 176.711 176.300 0.045 0.000 1.064 8 R CA 0.432 56.544 56.100 0.020 0.000 1.000 8 R CB 0.805 31.122 30.300 0.028 0.000 0.973 8 R HN 0.272 nan 8.270 nan 0.000 0.438 9 A N 3.296 126.159 122.820 0.072 0.000 2.455 9 A HA 0.226 4.546 4.320 0.000 0.000 0.300 9 A C -1.431 176.272 177.584 0.198 0.000 1.040 9 A CA -0.759 51.349 52.037 0.118 0.000 0.697 9 A CB 0.842 19.893 19.000 0.084 0.000 1.265 9 A HN 0.745 nan 8.150 nan 0.000 0.407 10 Y N 4.634 124.982 120.300 0.080 0.000 2.597 10 Y HA 0.366 4.916 4.550 0.000 0.000 0.336 10 Y C -1.054 174.914 175.900 0.113 0.000 1.216 10 Y CA -0.345 57.801 58.100 0.078 0.000 1.463 10 Y CB 0.957 39.440 38.460 0.038 0.000 1.303 10 Y HN 0.541 nan 8.280 nan 0.000 0.576 11 P HA 0.014 nan 4.420 nan 0.000 0.261 11 P C 0.417 177.510 177.300 -0.345 0.000 1.268 11 P CA 0.586 63.178 63.100 -0.846 0.000 0.833 11 P CB 0.099 31.159 31.700 -1.067 0.000 1.231 12 Y N 1.168 121.366 120.300 -0.170 0.000 2.145 12 Y HA -0.072 4.478 4.550 0.000 0.000 0.286 12 Y C 1.258 177.128 175.900 -0.050 0.000 1.145 12 Y CA 1.286 59.333 58.100 -0.087 0.000 1.148 12 Y CB -1.074 37.355 38.460 -0.052 0.000 0.981 12 Y HN -0.125 nan 8.280 nan 0.000 0.507 13 T N 2.665 117.311 114.554 0.153 0.000 2.733 13 T HA 0.431 4.781 4.350 0.000 0.000 0.294 13 T C -0.263 174.503 174.700 0.110 0.000 0.956 13 T CA -0.613 61.550 62.100 0.105 0.000 0.987 13 T CB 0.433 69.362 68.868 0.102 0.000 0.920 13 T HN 0.052 nan 8.240 nan 0.000 0.470 14 R N 3.347 123.896 120.500 0.081 0.000 2.371 14 R HA 0.345 4.685 4.340 0.000 0.000 0.312 14 R C 0.821 177.159 176.300 0.063 0.000 0.980 14 R CA -0.495 55.667 56.100 0.104 0.000 0.867 14 R CB 1.037 31.383 30.300 0.077 0.000 1.163 14 R HN 0.576 nan 8.270 nan 0.000 0.492 15 L N 1.901 123.160 121.223 0.060 0.000 2.362 15 L HA -0.064 4.276 4.340 0.000 0.000 0.219 15 L C 1.969 178.845 176.870 0.010 0.000 1.134 15 L CA 1.186 56.043 54.840 0.028 0.000 0.807 15 L CB -0.182 41.890 42.059 0.021 0.000 0.927 15 L HN 0.431 nan 8.230 nan 0.000 0.447 16 R N -0.193 120.317 120.500 0.017 0.000 2.235 16 R HA -0.046 4.294 4.340 0.000 0.000 0.213 16 R C 2.250 178.544 176.300 -0.010 0.000 1.059 16 R CA 0.420 56.521 56.100 0.002 0.000 0.997 16 R CB -0.095 30.212 30.300 0.011 0.000 0.884 16 R HN 0.398 nan 8.270 nan 0.000 0.462 17 R N 0.526 121.024 120.500 -0.004 0.000 2.083 17 R HA -0.123 4.217 4.340 0.000 0.000 0.237 17 R C 1.603 177.874 176.300 -0.050 0.000 1.137 17 R CA 1.748 57.839 56.100 -0.016 0.000 0.951 17 R CB -0.449 29.848 30.300 -0.004 0.000 0.851 17 R HN 0.382 nan 8.270 nan 0.000 0.434 18 N N 0.368 119.033 118.700 -0.058 0.000 2.381 18 N HA -0.083 4.657 4.740 0.000 0.000 0.182 18 N C 1.434 176.866 175.510 -0.131 0.000 1.025 18 N CA 0.415 53.401 53.050 -0.108 0.000 0.888 18 N CB 0.041 38.479 38.487 -0.081 0.000 0.965 18 N HN 0.178 nan 8.380 nan 0.000 0.438 19 R N 0.373 120.822 120.500 -0.085 0.000 2.307 19 R HA 0.041 4.381 4.340 0.000 0.000 0.199 19 R C 1.797 178.050 176.300 -0.078 0.000 1.000 19 R CA 0.222 56.275 56.100 -0.078 0.000 1.023 19 R CB 0.052 30.324 30.300 -0.047 0.000 0.908 19 R HN 0.090 nan 8.270 nan 0.000 0.473 20 R N 1.257 121.708 120.500 -0.081 0.000 2.096 20 R HA -0.037 4.303 4.340 0.000 0.000 0.235 20 R C -0.250 176.022 176.300 -0.047 0.000 1.127 20 R CA 1.371 57.442 56.100 -0.048 0.000 0.968 20 R CB 0.139 30.423 30.300 -0.027 0.000 0.861 20 R HN 0.062 nan 8.270 nan 0.000 0.440 21 D N -1.351 118.982 120.400 -0.112 0.000 2.671 21 D HA 0.051 4.691 4.640 0.000 0.000 0.232 21 D C -0.339 175.877 176.300 -0.140 0.000 1.114 21 D CA -0.436 53.519 54.000 -0.075 0.000 0.858 21 D CB 1.713 42.525 40.800 0.021 0.000 1.544 21 D HN -0.079 nan 8.370 nan 0.000 0.471 22 D N 0.651 121.034 120.400 -0.029 0.000 2.158 22 D HA -0.214 4.426 4.640 0.000 0.000 0.197 22 D C 1.897 178.169 176.300 -0.048 0.000 0.995 22 D CA 1.461 55.447 54.000 -0.024 0.000 0.846 22 D CB -0.072 40.750 40.800 0.037 0.000 0.941 22 D HN 0.475 nan 8.370 nan 0.000 0.456 23 F N 0.552 120.502 119.950 0.001 0.000 2.171 23 F HA -0.070 4.457 4.527 0.000 0.000 0.300 23 F C 2.311 178.111 175.800 0.001 0.000 1.090 23 F CA 1.548 59.549 58.000 0.001 0.000 1.293 23 F CB -1.114 37.887 39.000 0.001 0.000 1.013 23 F HN 0.011 nan 8.300 nan 0.000 0.486 24 S N 0.625 115.544 115.700 -1.302 0.000 2.414 24 S HA -0.028 4.442 4.470 0.000 0.000 0.227 24 S C 1.981 176.366 174.600 -0.357 0.000 1.022 24 S CA 0.424 58.094 58.200 -0.883 0.000 0.958 24 S CB -0.684 61.952 63.200 -0.941 0.000 0.797 24 S HN 0.486 nan 8.310 nan 0.000 0.493 25 R N 1.326 121.659 120.500 -0.278 0.000 2.091 25 R HA 0.051 4.391 4.340 0.000 0.000 0.238 25 R C 2.725 178.970 176.300 -0.091 0.000 1.136 25 R CA 1.506 57.521 56.100 -0.142 0.000 0.959 25 R CB -0.299 29.939 30.300 -0.103 0.000 0.856 25 R HN 0.448 nan 8.270 nan 0.000 0.437 26 R N 0.520 120.975 120.500 -0.075 0.000 2.081 26 R HA -0.066 4.274 4.340 0.000 0.000 0.235 26 R C 2.378 178.669 176.300 -0.014 0.000 1.131 26 R CA 1.125 57.211 56.100 -0.022 0.000 0.960 26 R CB -0.347 29.963 30.300 0.018 0.000 0.856 26 R HN 0.199 nan 8.270 nan 0.000 0.436 27 L N 0.548 121.759 121.223 -0.021 0.000 2.083 27 L HA -0.127 4.213 4.340 0.000 0.000 0.209 27 L C 2.193 179.055 176.870 -0.013 0.000 1.083 27 L CA 1.040 55.882 54.840 0.004 0.000 0.752 27 L CB -0.304 41.773 42.059 0.029 0.000 0.899 27 L HN 0.187 nan 8.230 nan 0.000 0.433 28 V N -3.142 116.748 119.914 -0.040 0.000 3.647 28 V HA 0.104 4.224 4.120 0.000 0.000 0.279 28 V C 1.241 177.319 176.094 -0.028 0.000 1.314 28 V CA -0.359 61.922 62.300 -0.033 0.000 1.125 28 V CB -0.566 31.231 31.823 -0.043 0.000 0.907 28 V HN 0.245 nan 8.190 nan 0.000 0.434 29 R N 1.386 121.869 120.500 -0.028 0.000 2.502 29 R HA 0.037 4.377 4.340 0.000 0.000 0.292 29 R C 0.964 177.254 176.300 -0.016 0.000 0.998 29 R CA 0.589 56.676 56.100 -0.023 0.000 1.056 29 R CB 0.362 30.649 30.300 -0.020 0.000 0.939 29 R HN 0.573 nan 8.270 nan 0.000 0.411 30 E N 2.363 122.553 120.200 -0.017 0.000 2.318 30 E HA 0.023 4.373 4.350 0.000 0.000 0.193 30 E C -0.240 176.354 176.600 -0.011 0.000 0.998 30 E CA 0.472 56.864 56.400 -0.013 0.000 0.859 30 E CB 0.292 29.983 29.700 -0.014 0.000 0.812 30 E HN 0.552 nan 8.360 nan 0.000 0.492 31 N N 0.052 118.745 118.700 -0.012 0.000 2.324 31 N HA 0.239 4.979 4.740 0.000 0.000 0.285 31 N C -1.555 173.949 175.510 -0.009 0.000 1.076 31 N CA -0.297 52.747 53.050 -0.010 0.000 0.864 31 N CB 2.923 41.403 38.487 -0.011 0.000 1.632 31 N HN -0.221 nan 8.380 nan 0.000 0.478 32 V N 2.268 122.179 119.914 -0.006 0.000 2.443 32 V HA 0.303 4.423 4.120 0.000 0.000 0.293 32 V C -0.109 175.985 176.094 -0.000 0.000 1.021 32 V CA -0.729 61.569 62.300 -0.003 0.000 0.848 32 V CB 1.833 33.655 31.823 -0.001 0.000 0.998 32 V HN 0.519 nan 8.190 nan 0.000 0.424 33 L N 5.803 127.027 121.223 0.002 0.000 2.426 33 L HA 0.676 5.017 4.340 0.000 0.000 0.271 33 L C 0.595 177.469 176.870 0.007 0.000 1.169 33 L CA 1.128 55.972 54.840 0.008 0.000 0.836 33 L CB 1.414 43.480 42.059 0.013 0.000 1.112 33 L HN 0.945 nan 8.230 nan 0.000 0.465 34 T N 0.850 115.408 114.554 0.007 0.000 2.887 34 T HA 0.263 4.613 4.350 0.000 0.000 0.292 34 T C 0.724 175.429 174.700 0.008 0.000 1.087 34 T CA -0.131 61.974 62.100 0.008 0.000 1.009 34 T CB 1.110 69.982 68.868 0.007 0.000 1.203 34 T HN 0.381 nan 8.240 nan 0.000 0.518 35 V N 0.954 120.874 119.914 0.010 0.000 2.568 35 V HA -0.114 4.006 4.120 0.000 0.000 0.253 35 V C 1.863 177.957 176.094 0.001 0.000 1.072 35 V CA 2.352 64.656 62.300 0.007 0.000 1.084 35 V CB -1.022 30.809 31.823 0.013 0.000 0.676 35 V HN 0.921 nan 8.190 nan 0.000 0.469 36 D N 0.189 120.592 120.400 0.004 0.000 2.265 36 D HA -0.135 4.505 4.640 0.000 0.000 0.208 36 D C 1.624 177.927 176.300 0.006 0.000 0.977 36 D CA 1.330 55.334 54.000 0.006 0.000 0.871 36 D CB -0.238 40.567 40.800 0.008 0.000 0.925 36 D HN 0.556 nan 8.370 nan 0.000 0.485 37 D N -0.329 120.070 120.400 -0.001 0.000 2.349 37 D HA 0.045 4.685 4.640 0.000 0.000 0.215 37 D C 0.448 176.740 176.300 -0.013 0.000 1.016 37 D CA 0.140 54.136 54.000 -0.006 0.000 0.870 37 D CB 0.709 41.505 40.800 -0.006 0.000 0.917 37 D HN 0.235 nan 8.370 nan 0.000 0.524 38 L N 1.326 122.534 121.223 -0.025 0.000 2.296 38 L HA 0.468 4.809 4.340 0.000 0.000 0.286 38 L C -0.186 176.620 176.870 -0.107 0.000 1.023 38 L CA -0.500 54.305 54.840 -0.058 0.000 0.812 38 L CB 2.089 44.120 42.059 -0.046 0.000 1.223 38 L HN -0.325 nan 8.230 nan 0.000 0.421 39 I N 4.187 124.658 120.570 -0.165 0.000 2.436 39 I HA 0.281 4.451 4.170 0.000 0.000 0.289 39 I C -0.738 175.178 176.117 -0.335 0.000 1.010 39 I CA -0.698 60.462 61.300 -0.233 0.000 1.098 39 I CB 2.386 40.245 38.000 -0.236 0.000 1.266 39 I HN 0.363 nan 8.210 nan 0.000 0.434 40 L N 9.975 130.959 121.223 -0.397 0.000 2.257 40 L HA 0.563 4.903 4.340 0.000 0.000 0.290 40 L C -2.484 174.080 176.870 -0.510 0.000 1.044 40 L CA -1.779 52.754 54.840 -0.512 0.000 0.810 40 L CB 0.607 42.231 42.059 -0.725 0.000 1.193 40 L HN 0.243 nan 8.230 nan 0.000 0.425 41 P HA 0.249 nan 4.420 nan 0.000 0.275 41 P C -1.273 175.809 177.300 -0.364 0.000 1.227 41 P CA -0.161 62.708 63.100 -0.385 0.000 0.781 41 P CB 1.183 32.554 31.700 -0.549 0.000 0.906 42 V N 3.741 123.505 119.914 -0.250 0.000 2.789 42 V HA 0.430 4.550 4.120 0.000 0.000 0.311 42 V C -0.574 175.392 176.094 -0.213 0.000 1.073 42 V CA -0.482 61.689 62.300 -0.216 0.000 0.921 42 V CB 1.568 33.338 31.823 -0.088 0.000 1.009 42 V HN 0.286 nan 8.190 nan 0.000 0.426 43 F N 2.791 122.839 119.950 0.163 0.000 2.404 43 F HA 0.631 5.158 4.527 0.000 0.000 0.354 43 F C 0.120 175.965 175.800 0.075 0.000 1.122 43 F CA -0.799 57.263 58.000 0.104 0.000 1.080 43 F CB 1.662 40.666 39.000 0.007 0.000 1.131 43 F HN 0.134 nan 8.300 nan 0.000 0.471 44 V N 5.425 125.480 119.914 0.234 0.000 2.409 44 V HA 0.413 4.533 4.120 0.000 0.000 0.291 44 V C 0.084 176.243 176.094 0.108 0.000 1.020 44 V CA -0.826 61.560 62.300 0.142 0.000 0.848 44 V CB 1.478 33.361 31.823 0.101 0.000 0.990 44 V HN 0.580 nan 8.190 nan 0.000 0.430 45 L N 2.470 123.743 121.223 0.084 0.000 2.416 45 L HA 0.432 4.772 4.340 0.000 0.000 0.262 45 L C 1.281 178.179 176.870 0.045 0.000 1.093 45 L CA -0.353 54.518 54.840 0.052 0.000 0.801 45 L CB 1.024 43.107 42.059 0.041 0.000 1.191 45 L HN 0.625 nan 8.230 nan 0.000 0.459 46 D N -0.063 120.357 120.400 0.033 0.000 2.317 46 D HA 0.011 4.651 4.640 0.000 0.000 0.211 46 D C 0.971 177.286 176.300 0.025 0.000 0.966 46 D CA 0.690 54.708 54.000 0.031 0.000 0.876 46 D CB 0.391 41.206 40.800 0.024 0.000 0.927 46 D HN 0.609 nan 8.370 nan 0.000 0.519 47 G N -0.706 108.107 108.800 0.022 0.000 2.666 47 G HA2 0.475 4.435 3.960 0.000 0.000 0.207 47 G HA3 0.475 4.435 3.960 0.000 0.000 0.207 47 G C -0.742 174.169 174.900 0.018 0.000 1.481 47 G CA -0.272 44.839 45.100 0.017 0.000 1.071 47 G HN 0.047 nan 8.290 nan 0.000 0.572 48 V N 0.029 119.951 119.914 0.014 0.000 2.841 48 V HA 0.393 4.513 4.120 0.000 0.000 0.310 48 V C -0.411 175.689 176.094 0.011 0.000 1.090 48 V CA -0.990 61.317 62.300 0.013 0.000 0.930 48 V CB 1.722 33.550 31.823 0.009 0.000 1.014 48 V HN 0.767 nan 8.190 nan 0.000 0.425 49 N N 2.221 120.927 118.700 0.011 0.000 2.727 49 N HA -0.159 4.581 4.740 0.000 0.000 0.249 49 N C -0.287 175.229 175.510 0.011 0.000 1.048 49 N CA 0.838 53.893 53.050 0.009 0.000 0.714 49 N CB -0.411 38.079 38.487 0.005 0.000 0.959 49 N HN 0.779 nan 8.380 nan 0.000 0.544 50 Q N 0.361 120.170 119.800 0.016 0.000 2.353 50 Q HA 0.520 4.860 4.340 0.000 0.000 0.268 50 Q C 0.221 176.235 176.000 0.024 0.000 1.045 50 Q CA -0.247 55.566 55.803 0.017 0.000 0.811 50 Q CB 2.572 31.320 28.738 0.017 0.000 1.305 50 Q HN 0.200 nan 8.270 nan 0.000 0.447 51 R N 1.004 121.517 120.500 0.023 0.000 2.725 51 R HA 0.575 4.915 4.340 0.000 0.000 0.277 51 R C -0.756 175.556 176.300 0.020 0.000 0.987 51 R CA -0.673 55.446 56.100 0.031 0.000 0.901 51 R CB 2.298 32.620 30.300 0.036 0.000 1.207 51 R HN 0.545 nan 8.270 nan 0.000 0.463 52 E N 0.572 120.783 120.200 0.019 0.000 2.272 52 E HA 0.329 4.680 4.350 0.000 0.000 0.269 52 E C -1.039 175.561 176.600 -0.001 0.000 0.877 52 E CA -0.602 55.798 56.400 -0.001 0.000 0.755 52 E CB 2.618 32.306 29.700 -0.020 0.000 1.192 52 E HN 0.338 nan 8.360 nan 0.000 0.422 53 S N 1.595 117.290 115.700 -0.008 0.000 2.610 53 S HA 0.463 4.933 4.470 0.000 0.000 0.273 53 S C -0.053 174.522 174.600 -0.042 0.000 1.274 53 S CA -0.476 57.718 58.200 -0.010 0.000 1.023 53 S CB 0.483 63.683 63.200 -0.000 0.000 0.962 53 S HN 0.315 nan 8.310 nan 0.000 0.523 54 I N 3.207 123.746 120.570 -0.052 0.000 2.382 54 I HA 0.282 4.452 4.170 0.000 0.000 0.286 54 I C -1.839 174.240 176.117 -0.063 0.000 1.002 54 I CA -2.307 58.935 61.300 -0.098 0.000 1.135 54 I CB 2.103 40.005 38.000 -0.164 0.000 1.288 54 I HN 0.408 nan 8.210 nan 0.000 0.448 55 P HA -0.171 nan 4.420 nan 0.000 0.216 55 P C 1.185 178.469 177.300 -0.026 0.000 1.153 55 P CA 1.312 64.390 63.100 -0.037 0.000 0.858 55 P CB 0.124 31.800 31.700 -0.040 0.000 0.789 56 S N -2.977 112.700 115.700 -0.038 0.000 2.605 56 S HA 0.182 4.652 4.470 0.000 0.000 0.217 56 S C 0.830 175.437 174.600 0.012 0.000 0.958 56 S CA 0.118 58.309 58.200 -0.015 0.000 0.919 56 S CB -0.520 62.669 63.200 -0.019 0.000 0.780 56 S HN -0.087 nan 8.310 nan 0.000 0.507 57 M N 3.184 122.788 119.600 0.007 0.000 2.126 57 M HA 0.393 4.873 4.480 0.000 0.000 0.217 57 M C -3.093 173.284 176.300 0.129 0.000 0.873 57 M CA -2.267 53.080 55.300 0.079 0.000 0.707 57 M CB 1.056 33.610 32.600 -0.076 0.000 1.515 57 M HN -0.064 nan 8.290 nan 0.000 0.369 58 P HA 0.167 nan 4.420 nan 0.000 0.264 58 P C 1.025 178.447 177.300 0.205 0.000 1.193 58 P CA 1.142 64.313 63.100 0.117 0.000 0.763 58 P CB 0.751 32.483 31.700 0.053 0.000 0.810 59 G N 1.629 110.516 108.800 0.144 0.000 2.217 59 G HA2 -0.194 3.766 3.960 0.000 0.000 0.246 59 G HA3 -0.194 3.766 3.960 0.000 0.000 0.246 59 G C -0.105 174.879 174.900 0.140 0.000 0.990 59 G CA -0.048 45.151 45.100 0.166 0.000 0.627 59 G HN 0.547 nan 8.290 nan 0.000 0.522 60 V N 1.068 121.038 119.914 0.094 0.000 2.483 60 V HA 0.657 4.777 4.120 0.000 0.000 0.295 60 V C 0.134 176.275 176.094 0.079 0.000 1.035 60 V CA -0.626 61.706 62.300 0.054 0.000 0.896 60 V CB 1.677 33.461 31.823 -0.066 0.000 0.986 60 V HN 0.401 nan 8.190 nan 0.000 0.447 61 E N 3.040 123.314 120.200 0.123 0.000 2.235 61 E HA 0.597 4.947 4.350 0.000 0.000 0.265 61 E C -0.815 175.889 176.600 0.173 0.000 0.940 61 E CA -0.951 55.516 56.400 0.113 0.000 0.819 61 E CB 2.013 31.775 29.700 0.102 0.000 1.206 61 E HN 0.524 nan 8.360 nan 0.000 0.409 62 R N 1.459 122.029 120.500 0.118 0.000 2.349 62 R HA 0.468 4.808 4.340 0.000 0.000 0.299 62 R C -0.566 175.803 176.300 0.116 0.000 1.027 62 R CA -0.372 55.813 56.100 0.142 0.000 0.958 62 R CB 0.556 30.885 30.300 0.048 0.000 1.047 62 R HN 0.318 nan 8.270 nan 0.000 0.468 63 L N 1.807 123.112 121.223 0.136 0.000 2.385 63 L HA 0.338 4.678 4.340 0.000 0.000 0.273 63 L C 0.339 177.263 176.870 0.089 0.000 0.990 63 L CA -0.893 54.012 54.840 0.108 0.000 0.821 63 L CB 2.153 44.294 42.059 0.136 0.000 1.279 63 L HN 0.756 nan 8.230 nan 0.000 0.412 64 S N 1.673 117.410 115.700 0.061 0.000 2.589 64 S HA 0.288 4.758 4.470 0.000 0.000 0.265 64 S C 1.208 175.841 174.600 0.055 0.000 1.342 64 S CA -0.556 57.675 58.200 0.051 0.000 1.005 64 S CB 0.990 64.211 63.200 0.034 0.000 0.909 64 S HN 0.537 nan 8.310 nan 0.000 0.555 65 I N 1.437 122.036 120.570 0.050 0.000 2.208 65 I HA -0.216 3.954 4.170 0.000 0.000 0.245 65 I C 2.405 178.549 176.117 0.045 0.000 1.097 65 I CA 1.744 63.075 61.300 0.053 0.000 1.363 65 I CB -0.615 37.412 38.000 0.045 0.000 1.051 65 I HN 0.833 nan 8.210 nan 0.000 0.413 66 D N 0.540 120.959 120.400 0.031 0.000 2.178 66 D HA -0.240 4.400 4.640 0.000 0.000 0.201 66 D C 1.827 178.135 176.300 0.014 0.000 0.980 66 D CA 1.196 55.209 54.000 0.021 0.000 0.842 66 D CB -0.474 40.333 40.800 0.012 0.000 0.948 66 D HN 0.384 nan 8.370 nan 0.000 0.472 67 Q N 0.020 119.829 119.800 0.015 0.000 2.123 67 Q HA -0.011 4.329 4.340 0.000 0.000 0.199 67 Q C 2.475 178.463 176.000 -0.021 0.000 0.966 67 Q CA 0.244 56.046 55.803 -0.001 0.000 0.845 67 Q CB -0.542 28.206 28.738 0.017 0.000 0.907 67 Q HN 0.318 nan 8.270 nan 0.000 0.439 68 L N 0.748 121.988 121.223 0.028 0.000 2.043 68 L HA -0.172 4.168 4.340 0.000 0.000 0.212 68 L C 2.101 178.956 176.870 -0.026 0.000 1.075 68 L CA 1.566 56.435 54.840 0.048 0.000 0.752 68 L CB -0.649 41.487 42.059 0.127 0.000 0.891 68 L HN 0.148 nan 8.230 nan 0.000 0.432 69 L N -1.317 119.932 121.223 0.044 0.000 2.093 69 L HA -0.219 4.121 4.340 0.000 0.000 0.208 69 L C 2.494 179.403 176.870 0.065 0.000 1.085 69 L CA 1.282 56.206 54.840 0.141 0.000 0.755 69 L CB -0.419 41.714 42.059 0.122 0.000 0.904 69 L HN 0.298 nan 8.230 nan 0.000 0.435 70 I N -0.387 120.160 120.570 -0.040 0.000 2.127 70 I HA -0.276 3.894 4.170 0.000 0.000 0.241 70 I C 2.588 178.552 176.117 -0.256 0.000 1.075 70 I CA 1.253 62.497 61.300 -0.094 0.000 1.334 70 I CB -0.285 37.667 38.000 -0.079 0.000 1.040 70 I HN 0.257 nan 8.210 nan 0.000 0.405 71 E N 0.854 120.786 120.200 -0.446 0.000 2.150 71 E HA -0.154 4.196 4.350 0.000 0.000 0.193 71 E C 2.302 178.049 176.600 -1.422 0.000 0.985 71 E CA 1.261 57.117 56.400 -0.906 0.000 0.814 71 E CB -0.334 28.754 29.700 -1.020 0.000 0.752 71 E HN 0.498 nan 8.360 nan 0.000 0.466 72 A N 1.404 123.558 122.820 -1.111 0.000 1.978 72 A HA -0.250 4.070 4.320 0.000 0.000 0.220 72 A C 2.106 179.229 177.584 -0.767 0.000 1.170 72 A CA 1.757 53.302 52.037 -0.820 0.000 0.636 72 A CB -0.516 18.170 19.000 -0.523 0.000 0.810 72 A HN 0.297 nan 8.150 nan 0.000 0.448 73 E N -0.289 119.631 120.200 -0.466 0.000 2.118 73 E HA -0.229 4.121 4.350 0.000 0.000 0.195 73 E C 1.880 178.362 176.600 -0.196 0.000 0.992 73 E CA 1.444 57.736 56.400 -0.180 0.000 0.804 73 E CB -0.100 29.626 29.700 0.042 0.000 0.741 73 E HN 0.772 nan 8.360 nan 0.000 0.458 74 E N -0.730 119.293 120.200 -0.296 0.000 2.152 74 E HA -0.140 4.211 4.350 0.000 0.000 0.192 74 E C 1.723 178.290 176.600 -0.056 0.000 0.983 74 E CA 0.711 56.993 56.400 -0.196 0.000 0.818 74 E CB -0.022 29.529 29.700 -0.248 0.000 0.758 74 E HN 0.439 nan 8.360 nan 0.000 0.467 75 W N 0.211 121.437 121.300 -0.124 0.000 2.407 75 W HA -0.069 4.592 4.660 0.000 0.000 0.305 75 W C 2.133 178.568 176.519 -0.139 0.000 1.196 75 W CA 0.242 57.510 57.345 -0.128 0.000 1.311 75 W CB -1.151 28.214 29.460 -0.158 0.000 1.135 75 W HN -0.058 nan 8.180 nan 0.000 0.514 76 V N 1.195 121.109 119.914 0.000 0.000 2.343 76 V HA -0.267 3.854 4.120 0.000 0.000 0.247 76 V C 2.575 178.674 176.094 0.008 0.000 1.051 76 V CA 2.302 64.576 62.300 -0.044 0.000 1.036 76 V CB -1.551 30.166 31.823 -0.176 0.000 0.654 76 V HN 0.124 nan 8.190 nan 0.000 0.451 77 A N -0.460 122.363 122.820 0.006 0.000 1.972 77 A HA -0.144 4.176 4.320 0.000 0.000 0.219 77 A C 2.137 179.742 177.584 0.035 0.000 1.169 77 A CA 1.647 53.698 52.037 0.023 0.000 0.635 77 A CB -0.493 18.516 19.000 0.015 0.000 0.810 77 A HN 0.533 nan 8.150 nan 0.000 0.446 78 L N -1.598 119.656 121.223 0.052 0.000 2.478 78 L HA 0.143 4.483 4.340 0.000 0.000 0.223 78 L C 1.741 178.637 176.870 0.044 0.000 1.140 78 L CA 0.630 55.505 54.840 0.058 0.000 0.842 78 L CB -0.119 41.994 42.059 0.090 0.000 0.953 78 L HN 0.600 nan 8.230 nan 0.000 0.452 79 G N 0.442 109.265 108.800 0.038 0.000 2.141 79 G HA2 -0.268 3.692 3.960 0.000 0.000 0.231 79 G HA3 -0.268 3.692 3.960 0.000 0.000 0.231 79 G C 0.281 175.190 174.900 0.015 0.000 0.984 79 G CA -0.380 44.735 45.100 0.025 0.000 0.660 79 G HN 0.243 nan 8.290 nan 0.000 0.525 80 I N 2.199 122.779 120.570 0.016 0.000 2.662 80 I HA 0.075 4.245 4.170 0.000 0.000 0.285 80 I C 0.074 176.171 176.117 -0.033 0.000 1.161 80 I CA -1.148 60.138 61.300 -0.022 0.000 1.415 80 I CB 0.993 38.960 38.000 -0.055 0.000 1.385 80 I HN 0.003 nan 8.210 nan 0.000 0.552 81 P HA 0.012 nan 4.420 nan 0.000 0.222 81 P C 0.065 177.333 177.300 -0.054 0.000 1.153 81 P CA 0.789 63.870 63.100 -0.033 0.000 0.798 81 P CB 0.471 32.159 31.700 -0.020 0.000 0.796 82 A N -0.933 121.830 122.820 -0.096 0.000 2.612 82 A HA 0.672 4.992 4.320 0.000 0.000 0.293 82 A C -1.459 176.012 177.584 -0.188 0.000 1.075 82 A CA -0.657 51.306 52.037 -0.124 0.000 0.680 82 A CB 0.664 19.584 19.000 -0.134 0.000 1.279 82 A HN -0.035 nan 8.150 nan 0.000 0.411 83 L N 0.436 121.544 121.223 -0.192 0.000 2.333 83 L HA 0.827 5.168 4.340 0.000 0.000 0.269 83 L C 0.261 176.980 176.870 -0.252 0.000 1.010 83 L CA -0.910 53.777 54.840 -0.254 0.000 0.818 83 L CB 2.123 44.060 42.059 -0.204 0.000 1.306 83 L HN 0.879 nan 8.230 nan 0.000 0.430 84 A N 3.327 125.971 122.820 -0.293 0.000 2.291 84 A HA 0.695 5.015 4.320 0.000 0.000 0.311 84 A C -0.664 176.666 177.584 -0.424 0.000 1.224 84 A CA -0.466 51.370 52.037 -0.335 0.000 0.821 84 A CB 0.544 19.385 19.000 -0.265 0.000 1.172 84 A HN 0.625 nan 8.150 nan 0.000 0.494 85 L N 2.028 122.955 121.223 -0.492 0.000 2.326 85 L HA 0.504 4.844 4.340 0.000 0.000 0.278 85 L C -1.123 175.346 176.870 -0.667 0.000 1.092 85 L CA -0.112 54.485 54.840 -0.405 0.000 0.810 85 L CB 0.729 42.640 42.059 -0.247 0.000 1.153 85 L HN 0.644 nan 8.230 nan 0.000 0.439 86 F N 3.685 123.638 119.950 0.005 0.000 2.577 86 F HA 0.376 4.903 4.527 0.000 0.000 0.344 86 F C -2.101 173.771 175.800 0.119 0.000 1.145 86 F CA -2.248 55.820 58.000 0.113 0.000 0.996 86 F CB 1.388 40.515 39.000 0.212 0.000 1.248 86 F HN 0.253 nan 8.300 nan 0.000 0.447 87 P HA 0.146 nan 4.420 nan 0.000 0.275 87 P C -0.531 176.811 177.300 0.069 0.000 1.228 87 P CA -0.197 62.980 63.100 0.127 0.000 0.786 87 P CB 1.989 33.765 31.700 0.127 0.000 0.927 88 V N 3.291 123.230 119.914 0.042 0.000 2.270 88 V HA 0.126 4.246 4.120 0.000 0.000 0.263 88 V C 0.672 176.742 176.094 -0.041 0.000 1.066 88 V CA -0.129 62.150 62.300 -0.034 0.000 0.857 88 V CB -0.064 31.739 31.823 -0.034 0.000 1.099 88 V HN 0.525 nan 8.190 nan 0.000 0.476 89 T N 7.392 121.893 114.554 -0.087 0.000 2.851 89 T HA 0.233 4.584 4.350 0.000 0.000 0.298 89 T C -2.258 172.422 174.700 -0.034 0.000 0.977 89 T CA -0.720 61.353 62.100 -0.045 0.000 1.126 89 T CB 0.995 69.793 68.868 -0.116 0.000 0.916 89 T HN 0.357 nan 8.240 nan 0.000 0.529 90 P HA 0.009 nan 4.420 nan 0.000 0.265 90 P C 1.343 178.637 177.300 -0.010 0.000 1.193 90 P CA -0.286 62.809 63.100 -0.007 0.000 0.765 90 P CB 0.410 32.114 31.700 0.007 0.000 0.823 91 V N 2.515 122.417 119.914 -0.020 0.000 2.392 91 V HA -0.272 3.848 4.120 0.000 0.000 0.249 91 V C 1.760 177.848 176.094 -0.010 0.000 1.059 91 V CA 2.079 64.366 62.300 -0.021 0.000 1.051 91 V CB -1.424 30.385 31.823 -0.023 0.000 0.658 91 V HN 0.625 nan 8.190 nan 0.000 0.455 92 E N 1.604 121.801 120.200 -0.005 0.000 2.401 92 E HA -0.249 4.101 4.350 0.000 0.000 0.199 92 E C 1.716 178.318 176.600 0.004 0.000 1.023 92 E CA 1.517 57.916 56.400 -0.001 0.000 0.859 92 E CB -0.362 29.338 29.700 -0.001 0.000 0.780 92 E HN 0.727 nan 8.360 nan 0.000 0.523 93 K N 0.634 121.042 120.400 0.014 0.000 2.358 93 K HA 0.156 4.476 4.320 0.000 0.000 0.197 93 K C 0.270 176.895 176.600 0.042 0.000 1.025 93 K CA -0.079 56.224 56.287 0.027 0.000 1.104 93 K CB 0.585 33.114 32.500 0.049 0.000 0.855 93 K HN -0.001 nan 8.250 nan 0.000 0.531 94 K N 1.410 121.825 120.400 0.024 0.000 2.144 94 K HA 0.224 4.545 4.320 0.000 0.000 0.270 94 K C 0.079 176.676 176.600 -0.005 0.000 1.005 94 K CA -0.255 56.041 56.287 0.015 0.000 0.932 94 K CB 1.471 33.956 32.500 -0.025 0.000 1.021 94 K HN 0.007 nan 8.250 nan 0.000 0.462 95 S N 0.520 116.210 115.700 -0.016 0.000 2.643 95 S HA 0.269 4.739 4.470 0.000 0.000 0.270 95 S C 0.425 175.008 174.600 -0.027 0.000 1.166 95 S CA -0.970 57.220 58.200 -0.017 0.000 0.815 95 S CB 0.413 63.606 63.200 -0.011 0.000 1.139 95 S HN 0.493 nan 8.310 nan 0.000 0.472 96 L N 0.855 122.084 121.223 0.009 0.000 2.291 96 L HA 0.065 4.405 4.340 0.000 0.000 0.214 96 L C 1.727 178.632 176.870 0.059 0.000 1.120 96 L CA 1.524 56.396 54.840 0.053 0.000 0.799 96 L CB -0.543 41.567 42.059 0.085 0.000 0.925 96 L HN 0.894 nan 8.230 nan 0.000 0.446 97 D N -0.173 120.248 120.400 0.035 0.000 2.339 97 D HA 0.033 4.673 4.640 0.000 0.000 0.217 97 D C 1.204 177.523 176.300 0.030 0.000 1.050 97 D CA 0.577 54.603 54.000 0.043 0.000 0.856 97 D CB 0.156 40.984 40.800 0.046 0.000 0.922 97 D HN 0.074 nan 8.370 nan 0.000 0.518 98 A N -0.272 122.550 122.820 0.004 0.000 2.798 98 A HA -0.189 4.131 4.320 0.000 0.000 0.282 98 A C 1.880 179.351 177.584 -0.188 0.000 1.464 98 A CA 1.218 53.248 52.037 -0.010 0.000 0.844 98 A CB -2.225 16.809 19.000 0.056 0.000 1.006 98 A HN 0.836 nan 8.150 nan 0.000 0.577 99 A N -0.795 121.872 122.820 -0.255 0.000 2.070 99 A HA 0.009 4.329 4.320 0.000 0.000 0.220 99 A C 1.676 178.695 177.584 -0.942 0.000 1.159 99 A CA 2.104 53.745 52.037 -0.661 0.000 0.656 99 A CB -0.293 18.504 19.000 -0.338 0.000 0.800 99 A HN 1.009 nan 8.150 nan 0.000 0.453 100 E N 0.501 120.374 120.200 -0.546 0.000 2.209 100 E HA -0.095 4.255 4.350 0.000 0.000 0.196 100 E C 1.871 177.900 176.600 -0.951 0.000 0.993 100 E CA 1.256 57.344 56.400 -0.521 0.000 0.819 100 E CB -0.471 29.145 29.700 -0.141 0.000 0.745 100 E HN 0.519 nan 8.360 nan 0.000 0.477 101 A N 0.037 122.084 122.820 -1.288 0.000 1.978 101 A HA -0.193 4.127 4.320 0.000 0.000 0.220 101 A C 1.694 178.922 177.584 -0.593 0.000 1.170 101 A CA 1.727 52.989 52.037 -1.291 0.000 0.636 101 A CB -0.848 17.737 19.000 -0.691 0.000 0.810 101 A HN 0.597 nan 8.150 nan 0.000 0.448 102 Y N -2.121 117.965 120.300 -0.357 0.000 2.555 102 Y HA 0.413 4.963 4.550 0.000 0.000 0.259 102 Y C 0.255 176.066 175.900 -0.149 0.000 1.179 102 Y CA -1.324 56.640 58.100 -0.226 0.000 1.230 102 Y CB -0.860 37.491 38.460 -0.182 0.000 1.146 102 Y HN 0.155 nan 8.280 nan 0.000 0.526 103 N N 4.031 122.573 118.700 -0.264 0.000 2.452 103 N HA 0.047 4.787 4.740 0.000 0.000 0.266 103 N C -1.807 173.683 175.510 -0.034 0.000 1.209 103 N CA -1.986 50.985 53.050 -0.133 0.000 0.929 103 N CB 1.269 39.655 38.487 -0.167 0.000 1.063 103 N HN 0.065 nan 8.380 nan 0.000 0.472 104 P HA -0.083 nan 4.420 nan 0.000 0.223 104 P C 0.316 177.626 177.300 0.017 0.000 1.144 104 P CA 1.121 64.235 63.100 0.023 0.000 0.783 104 P CB 0.436 32.152 31.700 0.027 0.000 0.771 105 E N -0.752 119.451 120.200 0.005 0.000 2.481 105 E HA 0.172 4.522 4.350 0.000 0.000 0.198 105 E C 1.209 177.816 176.600 0.012 0.000 1.027 105 E CA -0.069 56.335 56.400 0.007 0.000 0.900 105 E CB -0.074 29.628 29.700 0.003 0.000 0.993 105 E HN 0.124 nan 8.360 nan 0.000 0.482 106 G N 0.851 109.656 108.800 0.009 0.000 2.667 106 G HA2 0.114 4.074 3.960 0.000 0.000 0.250 106 G HA3 0.114 4.074 3.960 0.000 0.000 0.250 106 G C 1.269 176.204 174.900 0.059 0.000 1.212 106 G CA -0.521 44.599 45.100 0.033 0.000 0.874 106 G HN 0.051 nan 8.290 nan 0.000 0.561 107 I N 1.045 121.671 120.570 0.093 0.000 2.118 107 I HA -0.294 3.876 4.170 0.000 0.000 0.241 107 I C 3.141 179.292 176.117 0.057 0.000 1.070 107 I CA 1.838 63.185 61.300 0.078 0.000 1.327 107 I CB -0.281 37.775 38.000 0.092 0.000 1.034 107 I HN 0.535 nan 8.210 nan 0.000 0.405 108 A N 0.022 122.886 122.820 0.074 0.000 1.902 108 A HA -0.268 4.052 4.320 0.000 0.000 0.217 108 A C 2.194 179.744 177.584 -0.057 0.000 1.181 108 A CA 1.752 53.779 52.037 -0.016 0.000 0.623 108 A CB -0.568 18.402 19.000 -0.050 0.000 0.818 108 A HN 0.418 nan 8.150 nan 0.000 0.443 109 Q N -0.324 119.479 119.800 0.005 0.000 2.046 109 Q HA -0.084 4.256 4.340 0.000 0.000 0.200 109 Q C 2.272 178.276 176.000 0.007 0.000 0.975 109 Q CA 1.729 57.541 55.803 0.016 0.000 0.836 109 Q CB -0.252 28.519 28.738 0.056 0.000 0.896 109 Q HN 0.657 nan 8.270 nan 0.000 0.428 110 R N 0.066 120.575 120.500 0.016 0.000 2.081 110 R HA -0.068 4.272 4.340 0.000 0.000 0.235 110 R C 2.257 178.565 176.300 0.014 0.000 1.131 110 R CA 1.242 57.351 56.100 0.016 0.000 0.960 110 R CB -0.546 29.767 30.300 0.022 0.000 0.856 110 R HN 0.262 nan 8.270 nan 0.000 0.436 111 A N 0.696 123.523 122.820 0.012 0.000 1.902 111 A HA -0.148 4.172 4.320 0.000 0.000 0.217 111 A C 2.218 179.807 177.584 0.008 0.000 1.181 111 A CA 1.923 53.971 52.037 0.017 0.000 0.623 111 A CB -0.855 18.154 19.000 0.015 0.000 0.818 111 A HN 0.279 nan 8.150 nan 0.000 0.443 112 T N -0.062 114.477 114.554 -0.024 0.000 2.652 112 T HA -0.186 4.164 4.350 0.000 0.000 0.267 112 T C 2.050 176.749 174.700 -0.003 0.000 1.039 112 T CA 1.581 63.662 62.100 -0.031 0.000 1.153 112 T CB -0.308 68.516 68.868 -0.072 0.000 0.863 112 T HN 0.488 nan 8.240 nan 0.000 0.428 113 R N 0.964 121.464 120.500 -0.000 0.000 2.096 113 R HA -0.088 4.252 4.340 0.000 0.000 0.240 113 R C 2.819 179.123 176.300 0.008 0.000 1.139 113 R CA 1.496 57.599 56.100 0.005 0.000 0.952 113 R CB -0.645 29.658 30.300 0.006 0.000 0.854 113 R HN 0.417 nan 8.270 nan 0.000 0.436 114 A N 1.202 124.031 122.820 0.015 0.000 1.877 114 A HA -0.119 4.201 4.320 0.000 0.000 0.216 114 A C 2.256 179.859 177.584 0.033 0.000 1.186 114 A CA 1.130 53.177 52.037 0.017 0.000 0.620 114 A CB -0.521 18.495 19.000 0.027 0.000 0.822 114 A HN 0.170 nan 8.150 nan 0.000 0.443 115 L N -0.899 120.369 121.223 0.076 0.000 2.093 115 L HA -0.149 4.191 4.340 0.000 0.000 0.208 115 L C 2.763 179.706 176.870 0.121 0.000 1.085 115 L CA 0.864 55.797 54.840 0.155 0.000 0.755 115 L CB -0.425 41.730 42.059 0.159 0.000 0.904 115 L HN 0.254 nan 8.230 nan 0.000 0.435 116 R N 0.040 120.575 120.500 0.058 0.000 2.127 116 R HA -0.208 4.132 4.340 0.000 0.000 0.238 116 R C 1.991 178.300 176.300 0.015 0.000 1.134 116 R CA 1.378 57.501 56.100 0.038 0.000 0.975 116 R CB -0.495 29.816 30.300 0.017 0.000 0.865 116 R HN 0.532 nan 8.270 nan 0.000 0.447 117 E N 0.399 120.593 120.200 -0.010 0.000 2.021 117 E HA -0.160 4.190 4.350 0.000 0.000 0.189 117 E C 2.032 178.553 176.600 -0.131 0.000 0.980 117 E CA 0.643 57.011 56.400 -0.053 0.000 0.803 117 E CB 0.041 29.710 29.700 -0.051 0.000 0.766 117 E HN -0.067 nan 8.360 nan 0.000 0.449 118 R N -0.648 119.723 120.500 -0.215 0.000 2.120 118 R HA -0.052 4.288 4.340 0.000 0.000 0.234 118 R C -0.132 175.679 176.300 -0.814 0.000 1.123 118 R CA 1.184 56.938 56.100 -0.577 0.000 0.975 118 R CB -0.007 29.869 30.300 -0.707 0.000 0.866 118 R HN 0.133 nan 8.270 nan 0.000 0.446 119 F N -1.372 118.580 119.950 0.004 0.000 2.794 119 F HA 0.347 4.874 4.527 0.000 0.000 0.353 119 F C -1.919 173.886 175.800 0.008 0.000 1.371 119 F CA -2.255 55.750 58.000 0.009 0.000 1.173 119 F CB 1.985 40.998 39.000 0.022 0.000 1.693 119 F HN -0.087 nan 8.300 nan 0.000 0.606 120 P HA -0.133 nan 4.420 nan 0.000 0.222 120 P C 1.215 178.559 177.300 0.072 0.000 1.147 120 P CA 1.350 64.490 63.100 0.068 0.000 0.790 120 P CB 0.415 32.134 31.700 0.030 0.000 0.780 121 E N -1.098 119.158 120.200 0.093 0.000 2.474 121 E HA 0.055 4.405 4.350 0.000 0.000 0.194 121 E C 0.529 177.165 176.600 0.061 0.000 1.041 121 E CA -0.156 56.284 56.400 0.067 0.000 0.874 121 E CB -0.216 29.521 29.700 0.063 0.000 0.914 121 E HN 0.218 nan 8.360 nan 0.000 0.498 122 L N 1.204 122.479 121.223 0.088 0.000 2.319 122 L HA 0.328 4.668 4.340 0.000 0.000 0.280 122 L C 0.441 177.323 176.870 0.020 0.000 1.099 122 L CA -0.129 54.741 54.840 0.050 0.000 0.828 122 L CB 1.156 43.252 42.059 0.063 0.000 1.150 122 L HN -0.079 nan 8.230 nan 0.000 0.442 123 G N 6.247 115.037 108.800 -0.017 0.000 2.403 123 G HA2 0.455 4.415 3.960 0.000 0.000 0.259 123 G HA3 0.455 4.415 3.960 0.000 0.000 0.259 123 G C -0.535 174.325 174.900 -0.066 0.000 1.244 123 G CA -0.504 44.570 45.100 -0.043 0.000 0.849 123 G HN 0.511 nan 8.290 nan 0.000 0.532 124 I N 2.853 123.381 120.570 -0.071 0.000 2.389 124 I HA 0.336 4.507 4.170 0.000 0.000 0.288 124 I C -0.149 175.890 176.117 -0.131 0.000 0.999 124 I CA -0.914 60.329 61.300 -0.096 0.000 1.129 124 I CB 1.513 39.472 38.000 -0.069 0.000 1.288 124 I HN 0.309 nan 8.210 nan 0.000 0.444 125 I N 5.949 126.414 120.570 -0.175 0.000 2.359 125 I HA 0.188 4.358 4.170 0.000 0.000 0.284 125 I C 0.673 176.649 176.117 -0.234 0.000 1.018 125 I CA -0.431 60.756 61.300 -0.189 0.000 1.173 125 I CB 1.643 39.515 38.000 -0.213 0.000 1.326 125 I HN 0.583 nan 8.210 nan 0.000 0.462 126 T N 0.529 114.955 114.554 -0.214 0.000 2.904 126 T HA 0.231 4.581 4.350 0.000 0.000 0.290 126 T C -0.305 174.300 174.700 -0.158 0.000 1.018 126 T CA -0.761 61.161 62.100 -0.298 0.000 1.075 126 T CB 1.701 70.242 68.868 -0.546 0.000 0.986 126 T HN 0.417 nan 8.240 nan 0.000 0.523 127 D N 1.239 121.537 120.400 -0.171 0.000 2.280 127 D HA 0.331 4.971 4.640 0.000 0.000 0.243 127 D C -0.770 175.651 176.300 0.202 0.000 1.129 127 D CA -0.430 53.566 54.000 -0.007 0.000 0.848 127 D CB 0.719 41.489 40.800 -0.050 0.000 1.107 127 D HN 0.394 nan 8.370 nan 0.000 0.471 128 V N 5.127 125.137 119.914 0.159 0.000 2.318 128 V HA 0.397 4.517 4.120 0.000 0.000 0.271 128 V C -0.166 175.974 176.094 0.077 0.000 1.030 128 V CA -0.457 61.924 62.300 0.135 0.000 0.844 128 V CB 0.497 32.357 31.823 0.062 0.000 1.015 128 V HN 0.777 nan 8.190 nan 0.000 0.460 129 C N 4.899 124.280 119.300 0.135 0.000 3.302 129 C HA 0.404 4.864 4.460 0.000 0.000 0.347 129 C C 0.819 175.940 174.990 0.217 0.000 1.218 129 C CA -0.552 58.527 59.018 0.102 0.000 1.234 129 C CB 1.443 29.210 27.740 0.045 0.000 1.551 129 C HN 0.824 nan 8.230 nan 0.000 0.501 130 L N 2.022 123.340 121.223 0.158 0.000 2.558 130 L HA 0.110 4.450 4.340 0.000 0.000 0.225 130 L C 1.952 178.926 176.870 0.174 0.000 1.128 130 L CA 1.276 56.263 54.840 0.245 0.000 0.868 130 L CB -0.434 41.700 42.059 0.126 0.000 1.006 130 L HN 0.916 nan 8.230 nan 0.000 0.454 131 D N 0.592 121.035 120.400 0.072 0.000 2.218 131 D HA -0.148 4.492 4.640 0.000 0.000 0.204 131 D C -0.971 175.253 176.300 -0.126 0.000 0.976 131 D CA 0.710 54.712 54.000 0.003 0.000 0.853 131 D CB -1.104 39.718 40.800 0.037 0.000 0.939 131 D HN 0.204 nan 8.370 nan 0.000 0.481 132 P HA 0.086 nan 4.420 nan 0.000 0.245 132 P C 0.076 176.882 177.300 -0.823 0.000 1.212 132 P CA 0.605 63.317 63.100 -0.647 0.000 0.774 132 P CB -0.070 31.074 31.700 -0.926 0.000 0.999 133 F N -1.755 118.173 119.950 -0.036 0.000 2.784 133 F HA 0.149 4.676 4.527 0.000 0.000 0.323 133 F C 1.177 176.904 175.800 -0.121 0.000 1.085 133 F CA -0.139 57.819 58.000 -0.070 0.000 1.196 133 F CB -0.846 38.113 39.000 -0.068 0.000 1.053 133 F HN -0.264 nan 8.300 nan 0.000 0.578 134 T N -1.842 112.673 114.554 -0.065 0.000 2.889 134 T HA 0.236 4.586 4.350 0.000 0.000 0.291 134 T C 1.384 175.885 174.700 -0.331 0.000 0.995 134 T CA 0.119 62.040 62.100 -0.299 0.000 1.092 134 T CB 1.550 70.055 68.868 -0.606 0.000 0.954 134 T HN 0.247 nan 8.240 nan 0.000 0.506 135 T N -0.391 113.976 114.554 -0.312 0.000 2.881 135 T HA -0.196 4.154 4.350 0.000 0.000 0.270 135 T C 1.486 176.116 174.700 -0.118 0.000 1.068 135 T CA 1.560 63.568 62.100 -0.154 0.000 1.131 135 T CB -0.823 68.014 68.868 -0.052 0.000 0.871 135 T HN 0.975 nan 8.240 nan 0.000 0.479 136 H N -0.108 118.973 119.070 0.017 0.000 2.553 136 H HA 0.538 5.094 4.556 0.000 0.000 0.265 136 H C 1.820 177.161 175.328 0.022 0.000 0.964 136 H CA -0.178 55.882 56.048 0.019 0.000 1.156 136 H CB -0.546 29.230 29.762 0.023 0.000 1.411 136 H HN 0.442 nan 8.280 nan 0.000 0.558 137 G N -0.034 108.749 108.800 -0.029 0.000 2.179 137 G HA2 -0.314 3.646 3.960 0.000 0.000 0.260 137 G HA3 -0.314 3.646 3.960 0.000 0.000 0.260 137 G C 0.225 175.221 174.900 0.161 0.000 0.977 137 G CA 0.236 45.364 45.100 0.046 0.000 0.641 137 G HN 0.459 nan 8.290 nan 0.000 0.533 138 Q N -0.773 119.255 119.800 0.380 0.000 2.368 138 Q HA 0.376 4.716 4.340 0.000 0.000 0.237 138 Q C 1.481 177.589 176.000 0.179 0.000 0.987 138 Q CA 0.209 56.195 55.803 0.305 0.000 0.896 138 Q CB 0.922 29.810 28.738 0.249 0.000 1.241 138 Q HN 0.332 nan 8.270 nan 0.000 0.485 139 C N 0.556 119.916 119.300 0.099 0.000 2.522 139 C HA 0.231 4.691 4.460 0.000 0.000 0.271 139 C C 1.110 176.040 174.990 -0.099 0.000 1.425 139 C CA 0.205 59.217 59.018 -0.010 0.000 1.751 139 C CB -0.909 26.832 27.740 0.003 0.000 1.775 139 C HN 0.741 nan 8.230 nan 0.000 0.557 140 G N -0.683 108.044 108.800 -0.123 0.000 2.866 140 G HA2 0.595 4.555 3.960 0.000 0.000 0.289 140 G HA3 0.595 4.555 3.960 0.000 0.000 0.289 140 G C -0.903 174.008 174.900 0.019 0.000 1.396 140 G CA -0.438 44.598 45.100 -0.107 0.000 0.848 140 G HN -0.067 nan 8.290 nan 0.000 0.515 141 I N 1.029 121.597 120.570 -0.003 0.000 2.496 141 I HA 0.234 4.405 4.170 0.000 0.000 0.285 141 I C 0.293 176.392 176.117 -0.031 0.000 1.080 141 I CA -0.054 61.276 61.300 0.049 0.000 1.404 141 I CB 0.717 38.736 38.000 0.032 0.000 1.403 141 I HN 0.190 nan 8.210 nan 0.000 0.539 142 L N 5.464 126.663 121.223 -0.041 0.000 2.334 142 L HA 0.262 4.602 4.340 0.000 0.000 0.277 142 L C 0.417 177.269 176.870 -0.029 0.000 1.075 142 L CA -0.897 53.870 54.840 -0.122 0.000 0.804 142 L CB 1.050 42.941 42.059 -0.279 0.000 1.174 142 L HN 0.595 nan 8.230 nan 0.000 0.438 143 D N 0.094 120.499 120.400 0.009 0.000 2.447 143 D HA 0.011 4.651 4.640 0.000 0.000 0.265 143 D C 0.379 176.697 176.300 0.031 0.000 1.250 143 D CA -0.484 53.542 54.000 0.043 0.000 1.046 143 D CB 0.558 41.413 40.800 0.091 0.000 1.095 143 D HN 0.372 nan 8.370 nan 0.000 0.555 144 D N -0.990 119.430 120.400 0.033 0.000 2.309 144 D HA -0.092 4.548 4.640 0.000 0.000 0.212 144 D C 0.447 176.763 176.300 0.026 0.000 0.968 144 D CA 0.837 54.852 54.000 0.024 0.000 0.882 144 D CB -0.079 40.733 40.800 0.021 0.000 0.918 144 D HN 0.390 nan 8.370 nan 0.000 0.503 145 D N -0.688 119.737 120.400 0.041 0.000 2.339 145 D HA 0.148 4.788 4.640 0.000 0.000 0.217 145 D C 1.505 177.837 176.300 0.054 0.000 1.050 145 D CA 0.406 54.431 54.000 0.042 0.000 0.856 145 D CB 0.577 41.404 40.800 0.044 0.000 0.922 145 D HN 0.224 nan 8.370 nan 0.000 0.518 146 G N 0.920 109.744 108.800 0.040 0.000 2.141 146 G HA2 -0.308 3.652 3.960 0.000 0.000 0.242 146 G HA3 -0.308 3.652 3.960 0.000 0.000 0.242 146 G C -0.061 174.872 174.900 0.056 0.000 0.982 146 G CA -0.055 45.051 45.100 0.010 0.000 0.662 146 G HN 0.403 nan 8.290 nan 0.000 0.527 147 Y N 0.968 121.248 120.300 -0.034 0.000 2.308 147 Y HA 0.536 5.086 4.550 0.000 0.000 0.329 147 Y C 0.599 176.478 175.900 -0.036 0.000 1.111 147 Y CA -0.907 57.186 58.100 -0.013 0.000 1.179 147 Y CB 1.463 39.922 38.460 -0.002 0.000 1.201 147 Y HN 0.185 nan 8.280 nan 0.000 0.483 148 V N 8.307 127.796 119.914 -0.709 0.000 2.403 148 V HA 0.019 4.139 4.120 0.000 0.000 0.265 148 V C 0.234 175.906 176.094 -0.704 0.000 1.034 148 V CA -0.278 61.652 62.300 -0.616 0.000 1.036 148 V CB -0.477 30.984 31.823 -0.603 0.000 1.032 148 V HN 0.617 nan 8.190 nan 0.000 0.478 149 L N 4.565 125.613 121.223 -0.292 0.000 2.462 149 L HA 0.110 4.450 4.340 0.000 0.000 0.272 149 L C 1.514 178.315 176.870 -0.116 0.000 1.166 149 L CA 0.184 54.967 54.840 -0.096 0.000 0.880 149 L CB 0.026 42.077 42.059 -0.014 0.000 1.142 149 L HN 0.628 nan 8.230 nan 0.000 0.473 150 N N 1.482 120.156 118.700 -0.043 0.000 2.083 150 N HA -0.159 4.581 4.740 0.000 0.000 0.190 150 N C 1.177 176.665 175.510 -0.038 0.000 1.047 150 N CA 1.480 54.498 53.050 -0.053 0.000 0.845 150 N CB 0.251 38.741 38.487 0.006 0.000 1.025 150 N HN 0.625 nan 8.380 nan 0.000 0.428 151 D N -0.491 119.903 120.400 -0.009 0.000 2.149 151 D HA -0.054 4.586 4.640 0.000 0.000 0.201 151 D C 2.037 178.327 176.300 -0.017 0.000 0.972 151 D CA 0.475 54.468 54.000 -0.010 0.000 0.835 151 D CB -0.405 40.395 40.800 0.001 0.000 0.966 151 D HN 0.074 nan 8.370 nan 0.000 0.476 152 V N 0.928 120.835 119.914 -0.012 0.000 2.332 152 V HA -0.244 3.877 4.120 0.000 0.000 0.248 152 V C 2.405 178.487 176.094 -0.020 0.000 1.055 152 V CA 1.765 64.058 62.300 -0.012 0.000 1.038 152 V CB -0.500 31.322 31.823 -0.002 0.000 0.651 152 V HN 0.156 nan 8.190 nan 0.000 0.450 153 S N -0.232 115.446 115.700 -0.037 0.000 2.368 153 S HA -0.097 4.373 4.470 0.000 0.000 0.224 153 S C 1.888 176.465 174.600 -0.039 0.000 1.029 153 S CA 1.539 59.712 58.200 -0.045 0.000 0.988 153 S CB -0.338 62.807 63.200 -0.092 0.000 0.838 153 S HN 0.510 nan 8.310 nan 0.000 0.462 154 I N 2.083 122.628 120.570 -0.043 0.000 2.194 154 I HA -0.249 3.921 4.170 0.000 0.000 0.246 154 I C 1.990 178.082 176.117 -0.041 0.000 1.093 154 I CA 1.238 62.514 61.300 -0.039 0.000 1.355 154 I CB -0.509 37.471 38.000 -0.033 0.000 1.046 154 I HN 0.199 nan 8.210 nan 0.000 0.413 155 D N 0.438 120.814 120.400 -0.040 0.000 2.149 155 D HA -0.140 4.500 4.640 0.000 0.000 0.198 155 D C 2.314 178.571 176.300 -0.071 0.000 0.990 155 D CA 1.253 55.220 54.000 -0.055 0.000 0.839 155 D CB -0.277 40.494 40.800 -0.049 0.000 0.948 155 D HN 0.217 nan 8.370 nan 0.000 0.460 156 V N 1.040 120.933 119.914 -0.036 0.000 2.307 156 V HA -0.189 3.931 4.120 0.000 0.000 0.245 156 V C 2.706 178.793 176.094 -0.011 0.000 1.045 156 V CA 1.003 63.304 62.300 0.003 0.000 1.024 156 V CB -0.599 31.268 31.823 0.073 0.000 0.651 156 V HN 0.153 nan 8.190 nan 0.000 0.449 157 L N -0.159 121.049 121.223 -0.024 0.000 2.079 157 L HA -0.168 4.172 4.340 0.000 0.000 0.210 157 L C 2.509 179.333 176.870 -0.075 0.000 1.081 157 L CA 1.083 55.899 54.840 -0.041 0.000 0.752 157 L CB -0.772 41.266 42.059 -0.035 0.000 0.896 157 L HN 0.192 nan 8.230 nan 0.000 0.433 158 V N -0.107 119.762 119.914 -0.075 0.000 2.287 158 V HA -0.297 3.823 4.120 0.000 0.000 0.248 158 V C 2.618 178.640 176.094 -0.120 0.000 1.053 158 V CA 1.860 64.108 62.300 -0.086 0.000 1.027 158 V CB -0.589 31.189 31.823 -0.074 0.000 0.646 158 V HN 0.425 nan 8.190 nan 0.000 0.447 159 R N -0.522 119.883 120.500 -0.158 0.000 2.115 159 R HA -0.189 4.151 4.340 0.000 0.000 0.230 159 R C 2.383 178.597 176.300 -0.142 0.000 1.111 159 R CA 1.461 57.428 56.100 -0.221 0.000 0.976 159 R CB -0.306 29.690 30.300 -0.507 0.000 0.870 159 R HN 0.630 nan 8.270 nan 0.000 0.445 160 Q N 0.713 120.441 119.800 -0.120 0.000 1.993 160 Q HA -0.181 4.159 4.340 0.000 0.000 0.202 160 Q C 2.096 177.782 176.000 -0.523 0.000 0.984 160 Q CA 1.878 57.522 55.803 -0.265 0.000 0.837 160 Q CB -0.142 28.457 28.738 -0.231 0.000 0.902 160 Q HN 0.358 nan 8.270 nan 0.000 0.423 161 A N 0.753 123.358 122.820 -0.357 0.000 1.908 161 A HA -0.177 4.143 4.320 0.000 0.000 0.218 161 A C 2.090 179.547 177.584 -0.212 0.000 1.181 161 A CA 1.386 53.251 52.037 -0.288 0.000 0.627 161 A CB -0.787 18.135 19.000 -0.129 0.000 0.818 161 A HN 0.482 nan 8.150 nan 0.000 0.445 162 L N 0.357 121.485 121.223 -0.159 0.000 2.083 162 L HA -0.191 4.149 4.340 0.000 0.000 0.209 162 L C 3.045 179.849 176.870 -0.109 0.000 1.083 162 L CA 1.565 56.338 54.840 -0.112 0.000 0.752 162 L CB -0.463 41.570 42.059 -0.044 0.000 0.899 162 L HN 0.642 nan 8.230 nan 0.000 0.433 163 S N -1.383 114.254 115.700 -0.106 0.000 2.399 163 S HA -0.230 4.240 4.470 0.000 0.000 0.231 163 S C 1.752 176.382 174.600 0.050 0.000 1.022 163 S CA 1.142 59.326 58.200 -0.027 0.000 0.983 163 S CB -0.723 62.476 63.200 -0.002 0.000 0.803 163 S HN 0.549 nan 8.310 nan 0.000 0.480 164 H N 1.300 120.325 119.070 -0.075 0.000 2.357 164 H HA 0.175 4.731 4.556 0.000 0.000 0.301 164 H C 2.700 177.947 175.328 -0.135 0.000 1.082 164 H CA 0.685 56.682 56.048 -0.086 0.000 1.342 164 H CB -0.265 29.452 29.762 -0.076 0.000 1.389 164 H HN 0.594 nan 8.280 nan 0.000 0.511 165 A N 1.463 124.215 122.820 -0.112 0.000 1.908 165 A HA -0.238 4.082 4.320 0.000 0.000 0.218 165 A C 2.080 179.503 177.584 -0.268 0.000 1.181 165 A CA 1.895 53.719 52.037 -0.355 0.000 0.627 165 A CB -0.414 18.064 19.000 -0.871 0.000 0.818 165 A HN 0.463 nan 8.150 nan 0.000 0.445 166 E N -0.494 119.610 120.200 -0.160 0.000 2.153 166 E HA -0.076 4.274 4.350 0.000 0.000 0.194 166 E C 2.094 178.702 176.600 0.014 0.000 0.988 166 E CA 0.853 57.256 56.400 0.004 0.000 0.811 166 E CB -0.240 29.485 29.700 0.041 0.000 0.746 166 E HN 0.636 nan 8.360 nan 0.000 0.466 167 A N -0.024 122.801 122.820 0.007 0.000 2.168 167 A HA 0.149 4.469 4.320 0.000 0.000 0.215 167 A C 1.782 179.365 177.584 -0.002 0.000 1.152 167 A CA 1.094 53.138 52.037 0.011 0.000 0.716 167 A CB -0.148 18.863 19.000 0.018 0.000 0.794 167 A HN 0.365 nan 8.150 nan 0.000 0.465 168 G N -2.507 106.285 108.800 -0.013 0.000 2.168 168 G HA2 0.186 4.146 3.960 0.000 0.000 0.197 168 G HA3 0.186 4.146 3.960 0.000 0.000 0.197 168 G C 0.349 175.234 174.900 -0.025 0.000 0.997 168 G CA 0.066 45.159 45.100 -0.011 0.000 0.658 168 G HN 1.496 nan 8.290 nan 0.000 0.513 169 A N -0.055 122.740 122.820 -0.041 0.000 2.520 169 A HA 0.561 4.881 4.320 0.000 0.000 0.245 169 A C 1.282 178.837 177.584 -0.048 0.000 1.072 169 A CA 1.303 53.308 52.037 -0.055 0.000 0.761 169 A CB 0.282 19.239 19.000 -0.071 0.000 1.004 169 A HN 0.507 nan 8.150 nan 0.000 0.499 170 Q N 0.769 120.541 119.800 -0.047 0.000 2.311 170 Q HA 0.149 4.489 4.340 0.000 0.000 0.203 170 Q C -0.233 175.735 176.000 -0.054 0.000 0.954 170 Q CA 0.934 56.712 55.803 -0.042 0.000 0.885 170 Q CB 0.148 28.863 28.738 -0.037 0.000 0.963 170 Q HN 0.516 nan 8.270 nan 0.000 0.471 171 V N 0.639 120.511 119.914 -0.072 0.000 2.686 171 V HA 0.457 4.577 4.120 0.000 0.000 0.306 171 V C -0.765 175.291 176.094 -0.063 0.000 1.065 171 V CA -1.203 61.048 62.300 -0.082 0.000 0.894 171 V CB 1.946 33.692 31.823 -0.130 0.000 1.004 171 V HN 0.006 nan 8.190 nan 0.000 0.424 172 V N 1.265 121.161 119.914 -0.030 0.000 2.581 172 V HA 1.015 5.135 4.120 0.000 0.000 0.303 172 V C 0.106 176.215 176.094 0.025 0.000 1.041 172 V CA -0.587 61.728 62.300 0.025 0.000 0.907 172 V CB 1.650 33.512 31.823 0.065 0.000 0.994 172 V HN 1.278 nan 8.190 nan 0.000 0.442 173 A N 5.272 128.135 122.820 0.072 0.000 2.586 173 A HA 0.824 5.144 4.320 0.000 0.000 0.320 173 A C -2.875 174.832 177.584 0.204 0.000 1.281 173 A CA -1.707 50.426 52.037 0.160 0.000 0.775 173 A CB 0.895 20.019 19.000 0.207 0.000 1.122 173 A HN 0.744 nan 8.150 nan 0.000 0.470 174 P HA 0.106 nan 4.420 nan 0.000 0.269 174 P C 0.737 178.040 177.300 0.004 0.000 1.252 174 P CA 0.304 63.442 63.100 0.064 0.000 0.780 174 P CB 1.024 32.751 31.700 0.045 0.000 0.829 175 S N 1.091 116.628 115.700 -0.271 0.000 2.568 175 S HA 0.010 4.480 4.470 0.000 0.000 0.232 175 S C 1.018 175.430 174.600 -0.314 0.000 0.975 175 S CA -0.289 57.485 58.200 -0.710 0.000 0.949 175 S CB -0.420 62.020 63.200 -1.267 0.000 0.829 175 S HN 0.406 nan 8.310 nan 0.000 0.479 176 D N 1.088 121.407 120.400 -0.135 0.000 2.289 176 D HA -0.067 4.573 4.640 0.000 0.000 0.207 176 D C 0.859 177.150 176.300 -0.015 0.000 0.966 176 D CA 0.263 54.219 54.000 -0.073 0.000 0.868 176 D CB -0.372 40.383 40.800 -0.075 0.000 0.943 176 D HN 0.259 nan 8.370 nan 0.000 0.514 177 M N -0.289 119.317 119.600 0.009 0.000 2.751 177 M HA -0.156 4.324 4.480 0.000 0.000 0.199 177 M C -0.422 175.897 176.300 0.032 0.000 0.550 177 M CA 0.663 56.001 55.300 0.062 0.000 0.640 177 M CB -1.690 30.995 32.600 0.142 0.000 2.351 177 M HN 0.211 nan 8.290 nan 0.000 0.613 178 M N 0.348 119.925 119.600 -0.038 0.000 2.242 178 M HA 0.210 4.690 4.480 0.000 0.000 0.344 178 M C 0.646 176.940 176.300 -0.011 0.000 1.140 178 M CA 0.127 55.397 55.300 -0.050 0.000 1.160 178 M CB 0.255 32.807 32.600 -0.079 0.000 1.491 178 M HN 0.032 nan 8.290 nan 0.000 0.459 179 D N 1.476 121.877 120.400 0.002 0.000 2.424 179 D HA 0.313 4.954 4.640 0.000 0.000 0.244 179 D C 1.281 177.583 176.300 0.004 0.000 1.134 179 D CA 0.967 54.974 54.000 0.012 0.000 0.881 179 D CB 0.697 41.511 40.800 0.024 0.000 1.191 179 D HN 0.906 nan 8.370 nan 0.000 0.445 180 G N 2.623 111.426 108.800 0.005 0.000 2.184 180 G HA2 -0.365 3.595 3.960 0.000 0.000 0.264 180 G HA3 -0.365 3.595 3.960 0.000 0.000 0.264 180 G C 1.346 176.244 174.900 -0.005 0.000 0.975 180 G CA 0.689 45.790 45.100 0.001 0.000 0.642 180 G HN 0.569 nan 8.290 nan 0.000 0.536 181 R N 0.703 121.198 120.500 -0.007 0.000 2.148 181 R HA 0.080 4.420 4.340 0.000 0.000 0.223 181 R C 2.188 178.483 176.300 -0.008 0.000 1.088 181 R CA 1.680 57.772 56.100 -0.012 0.000 0.985 181 R CB -0.568 29.721 30.300 -0.018 0.000 0.880 181 R HN 0.430 nan 8.270 nan 0.000 0.451 182 I N 1.743 122.311 120.570 -0.003 0.000 2.226 182 I HA -0.106 4.064 4.170 0.000 0.000 0.245 182 I C 2.547 178.661 176.117 -0.005 0.000 1.100 182 I CA 1.608 62.907 61.300 -0.002 0.000 1.374 182 I CB -1.776 36.223 38.000 -0.002 0.000 1.057 182 I HN 0.348 nan 8.210 nan 0.000 0.413 183 G N 0.594 109.391 108.800 -0.005 0.000 2.418 183 G HA2 -0.166 3.794 3.960 0.000 0.000 0.217 183 G HA3 -0.166 3.794 3.960 0.000 0.000 0.217 183 G C 1.870 176.767 174.900 -0.006 0.000 1.158 183 G CA 0.990 46.087 45.100 -0.004 0.000 0.771 183 G HN 0.488 nan 8.290 nan 0.000 0.545 184 A N 0.658 123.473 122.820 -0.009 0.000 1.902 184 A HA 0.058 4.378 4.320 0.000 0.000 0.217 184 A C 2.404 179.978 177.584 -0.016 0.000 1.181 184 A CA 1.279 53.307 52.037 -0.014 0.000 0.623 184 A CB -0.334 18.654 19.000 -0.019 0.000 0.818 184 A HN 0.381 nan 8.150 nan 0.000 0.443 185 I N -1.107 119.454 120.570 -0.016 0.000 2.202 185 I HA -0.218 3.952 4.170 0.000 0.000 0.242 185 I C 2.666 178.779 176.117 -0.006 0.000 1.091 185 I CA 1.641 62.931 61.300 -0.017 0.000 1.368 185 I CB -0.221 37.767 38.000 -0.019 0.000 1.058 185 I HN 0.301 nan 8.210 nan 0.000 0.410 186 R N 1.548 122.046 120.500 -0.003 0.000 2.081 186 R HA -0.177 4.163 4.340 0.000 0.000 0.235 186 R C 1.958 178.262 176.300 0.007 0.000 1.131 186 R CA 1.694 57.796 56.100 0.004 0.000 0.960 186 R CB -0.495 29.806 30.300 0.002 0.000 0.856 186 R HN 0.354 nan 8.270 nan 0.000 0.436 187 E N -0.290 119.911 120.200 0.001 0.000 2.049 187 E HA -0.234 4.116 4.350 0.000 0.000 0.198 187 E C 1.930 178.531 176.600 0.001 0.000 1.007 187 E CA 1.679 58.078 56.400 -0.001 0.000 0.809 187 E CB -0.292 29.404 29.700 -0.006 0.000 0.749 187 E HN 0.507 nan 8.360 nan 0.000 0.450 188 A N 0.931 123.752 122.820 0.000 0.000 1.902 188 A HA -0.150 4.170 4.320 0.000 0.000 0.217 188 A C 2.203 179.810 177.584 0.039 0.000 1.181 188 A CA 1.036 53.076 52.037 0.005 0.000 0.623 188 A CB -0.612 18.382 19.000 -0.010 0.000 0.818 188 A HN 0.130 nan 8.150 nan 0.000 0.443 189 L N -0.610 120.647 121.223 0.056 0.000 2.017 189 L HA -0.184 4.156 4.340 0.000 0.000 0.208 189 L C 2.724 179.643 176.870 0.083 0.000 1.073 189 L CA 1.370 56.282 54.840 0.120 0.000 0.745 189 L CB -0.567 41.541 42.059 0.083 0.000 0.894 189 L HN 0.372 nan 8.230 nan 0.000 0.432 190 E N -0.163 120.058 120.200 0.035 0.000 2.077 190 E HA -0.175 4.175 4.350 0.000 0.000 0.193 190 E C 2.370 178.962 176.600 -0.013 0.000 0.989 190 E CA 1.439 57.845 56.400 0.010 0.000 0.800 190 E CB -0.182 29.521 29.700 0.005 0.000 0.746 190 E HN 0.354 nan 8.360 nan 0.000 0.452 191 S N 0.544 116.237 115.700 -0.011 0.000 2.402 191 S HA -0.068 4.402 4.470 0.000 0.000 0.229 191 S C 1.899 176.468 174.600 -0.050 0.000 1.021 191 S CA 0.902 59.086 58.200 -0.026 0.000 0.974 191 S CB -0.005 63.183 63.200 -0.019 0.000 0.800 191 S HN 0.362 nan 8.310 nan 0.000 0.484 192 A N 0.174 122.959 122.820 -0.058 0.000 2.235 192 A HA 0.460 4.780 4.320 0.000 0.000 0.208 192 A C 1.677 179.078 177.584 -0.305 0.000 1.172 192 A CA 0.924 52.874 52.037 -0.145 0.000 0.786 192 A CB -0.740 18.216 19.000 -0.073 0.000 0.804 192 A HN 0.849 nan 8.150 nan 0.000 0.479 193 G N -1.324 107.351 108.800 -0.208 0.000 2.157 193 G HA2 -0.236 3.724 3.960 0.000 0.000 0.248 193 G HA3 -0.236 3.724 3.960 0.000 0.000 0.248 193 G C 0.159 174.936 174.900 -0.206 0.000 0.979 193 G CA 0.294 45.273 45.100 -0.202 0.000 0.650 193 G HN 0.664 nan 8.290 nan 0.000 0.529 194 H N 1.166 120.230 119.070 -0.009 0.000 2.966 194 H HA 0.278 4.834 4.556 0.000 0.000 0.217 194 H C 1.856 177.179 175.328 -0.007 0.000 1.906 194 H CA 0.795 56.839 56.048 -0.007 0.000 1.351 194 H CB 0.104 29.861 29.762 -0.007 0.000 1.722 194 H HN 0.322 nan 8.280 nan 0.000 0.562 195 T N 0.921 115.514 114.554 0.064 0.000 2.699 195 T HA -0.187 4.163 4.350 0.000 0.000 0.268 195 T C 1.415 176.140 174.700 0.040 0.000 1.036 195 T CA 1.878 63.999 62.100 0.037 0.000 1.147 195 T CB 0.088 68.965 68.868 0.015 0.000 0.862 195 T HN 0.574 nan 8.240 nan 0.000 0.446 196 N N -0.255 118.474 118.700 0.047 0.000 2.236 196 N HA 0.215 4.955 4.740 0.000 0.000 0.196 196 N C -0.561 174.963 175.510 0.024 0.000 1.114 196 N CA -0.336 52.732 53.050 0.030 0.000 0.859 196 N CB 0.818 39.319 38.487 0.024 0.000 0.982 196 N HN 0.165 nan 8.380 nan 0.000 0.493 197 V N 2.317 122.252 119.914 0.035 0.000 2.485 197 V HA 0.061 4.181 4.120 0.000 0.000 0.287 197 V C 0.671 176.761 176.094 -0.007 0.000 1.022 197 V CA 0.093 62.395 62.300 0.004 0.000 1.067 197 V CB 0.195 32.010 31.823 -0.013 0.000 0.967 197 V HN 0.227 nan 8.190 nan 0.000 0.479 198 R N 3.350 123.835 120.500 -0.025 0.000 2.582 198 R HA 0.539 4.879 4.340 0.000 0.000 0.271 198 R C -0.749 175.527 176.300 -0.041 0.000 1.078 198 R CA -0.294 55.784 56.100 -0.036 0.000 1.127 198 R CB 1.082 31.347 30.300 -0.058 0.000 1.038 198 R HN 0.533 nan 8.270 nan 0.000 0.500 199 V N 3.696 123.588 119.914 -0.037 0.000 2.378 199 V HA 0.276 4.396 4.120 0.000 0.000 0.288 199 V C -0.299 175.764 176.094 -0.051 0.000 1.016 199 V CA -0.551 61.731 62.300 -0.031 0.000 0.840 199 V CB 1.458 33.273 31.823 -0.013 0.000 0.994 199 V HN 0.719 nan 8.190 nan 0.000 0.431 200 M N 5.378 124.936 119.600 -0.069 0.000 2.152 200 M HA 0.629 5.109 4.480 0.000 0.000 0.354 200 M C 0.248 176.530 176.300 -0.030 0.000 1.173 200 M CA -0.431 54.798 55.300 -0.119 0.000 1.110 200 M CB 0.507 32.956 32.600 -0.252 0.000 1.366 200 M HN 0.743 nan 8.290 nan 0.000 0.415 201 A N 4.283 127.099 122.820 -0.006 0.000 2.409 201 A HA 0.291 4.611 4.320 0.000 0.000 0.262 201 A C -1.247 176.393 177.584 0.093 0.000 1.113 201 A CA -0.153 51.922 52.037 0.064 0.000 0.790 201 A CB -0.017 19.000 19.000 0.027 0.000 1.046 201 A HN 0.776 nan 8.150 nan 0.000 0.496 202 Y N 2.881 123.184 120.300 0.005 0.000 2.613 202 Y HA 0.177 4.728 4.550 0.000 0.000 0.354 202 Y C 1.508 177.406 175.900 -0.004 0.000 1.063 202 Y CA 0.236 58.347 58.100 0.018 0.000 1.384 202 Y CB 0.722 39.195 38.460 0.022 0.000 1.199 202 Y HN 0.730 nan 8.280 nan 0.000 0.517 203 S N 2.029 117.785 115.700 0.094 0.000 2.371 203 S HA 0.155 4.625 4.470 0.000 0.000 0.219 203 S C 0.986 175.587 174.600 0.001 0.000 1.040 203 S CA 0.589 58.808 58.200 0.030 0.000 0.958 203 S CB 0.140 63.332 63.200 -0.013 0.000 0.860 203 S HN 0.569 nan 8.310 nan 0.000 0.487 204 A N 1.836 124.656 122.820 0.001 0.000 2.654 204 A HA 0.548 4.868 4.320 0.000 0.000 0.345 204 A C -0.282 177.234 177.584 -0.113 0.000 1.368 204 A CA -0.444 51.530 52.037 -0.104 0.000 0.895 204 A CB 0.077 19.078 19.000 0.001 0.000 1.143 204 A HN 0.242 nan 8.150 nan 0.000 0.490 205 K N 2.308 122.615 120.400 -0.153 0.000 2.339 205 K HA 0.558 4.878 4.320 0.000 0.000 0.264 205 K C -1.551 174.943 176.600 -0.176 0.000 0.986 205 K CA -0.399 55.870 56.287 -0.030 0.000 0.866 205 K CB 0.720 33.267 32.500 0.078 0.000 1.103 205 K HN 0.528 nan 8.250 nan 0.000 0.441 206 Y N 1.307 121.561 120.300 -0.077 0.000 2.335 206 Y HA 0.362 4.912 4.550 0.000 0.000 0.323 206 Y C 0.533 176.428 175.900 -0.008 0.000 1.224 206 Y CA -0.708 57.318 58.100 -0.122 0.000 1.241 206 Y CB 1.668 39.885 38.460 -0.405 0.000 1.235 206 Y HN 0.655 nan 8.280 nan 0.000 0.492 207 A N 2.283 125.179 122.820 0.126 0.000 2.671 207 A HA 0.409 4.730 4.320 0.000 0.000 0.306 207 A C 0.033 177.637 177.584 0.034 0.000 1.473 207 A CA 0.039 52.114 52.037 0.063 0.000 1.155 207 A CB -0.630 18.372 19.000 0.004 0.000 1.123 207 A HN 0.482 nan 8.150 nan 0.000 0.545 208 S N 1.247 116.886 115.700 -0.102 0.000 2.536 208 S HA 0.597 5.067 4.470 0.000 0.000 0.298 208 S C 1.038 175.454 174.600 -0.306 0.000 1.083 208 S CA 0.065 58.117 58.200 -0.247 0.000 0.995 208 S CB 1.552 64.418 63.200 -0.557 0.000 1.058 208 S HN 1.173 nan 8.310 nan 0.000 0.488 209 A N 2.992 125.677 122.820 -0.226 0.000 2.168 209 A HA 0.123 4.443 4.320 0.000 0.000 0.215 209 A C 0.916 178.332 177.584 -0.281 0.000 1.152 209 A CA 0.868 52.757 52.037 -0.247 0.000 0.716 209 A CB -0.658 18.171 19.000 -0.284 0.000 0.794 209 A HN 0.876 nan 8.150 nan 0.000 0.465 210 Y N -1.915 118.252 120.300 -0.222 0.000 2.578 210 Y HA -0.066 4.484 4.550 0.000 0.000 0.297 210 Y C 1.124 177.010 175.900 -0.024 0.000 1.176 210 Y CA 0.670 58.703 58.100 -0.111 0.000 1.315 210 Y CB -0.235 38.192 38.460 -0.054 0.000 1.031 210 Y HN 0.457 nan 8.280 nan 0.000 0.524 211 Y N -1.441 118.931 120.300 0.120 0.000 2.466 211 Y HA 0.224 4.774 4.550 0.000 0.000 0.272 211 Y C 2.183 178.132 175.900 0.081 0.000 1.169 211 Y CA -0.439 57.697 58.100 0.059 0.000 1.285 211 Y CB -0.913 37.536 38.460 -0.018 0.000 1.078 211 Y HN 0.074 nan 8.280 nan 0.000 0.523 212 G N 1.941 110.848 108.800 0.179 0.000 2.553 212 G HA2 -0.270 3.690 3.960 0.000 0.000 0.218 212 G HA3 -0.270 3.690 3.960 0.000 0.000 0.218 212 G C -0.440 174.521 174.900 0.102 0.000 1.195 212 G CA 0.968 46.135 45.100 0.112 0.000 0.779 212 G HN 0.285 nan 8.290 nan 0.000 0.577 213 P HA -0.074 nan 4.420 nan 0.000 0.218 213 P C 1.517 178.818 177.300 0.000 0.000 1.149 213 P CA 0.555 63.676 63.100 0.036 0.000 0.817 213 P CB -0.129 31.601 31.700 0.049 0.000 0.785 214 F N 0.818 120.728 119.950 -0.066 0.000 2.234 214 F HA -0.125 4.402 4.527 0.000 0.000 0.299 214 F C 2.054 177.753 175.800 -0.168 0.000 1.087 214 F CA 1.334 59.263 58.000 -0.117 0.000 1.340 214 F CB -0.190 38.782 39.000 -0.046 0.000 1.031 214 F HN -0.272 nan 8.300 nan 0.000 0.500 215 R N 0.024 120.596 120.500 0.118 0.000 2.115 215 R HA -0.159 4.181 4.340 0.000 0.000 0.230 215 R C 1.967 178.177 176.300 -0.150 0.000 1.111 215 R CA 1.399 57.504 56.100 0.008 0.000 0.976 215 R CB -0.674 29.675 30.300 0.082 0.000 0.870 215 R HN 0.271 nan 8.270 nan 0.000 0.445 216 D N 0.673 120.982 120.400 -0.151 0.000 2.104 216 D HA -0.132 4.508 4.640 0.000 0.000 0.194 216 D C 1.797 177.892 176.300 -0.342 0.000 0.994 216 D CA 1.711 55.596 54.000 -0.193 0.000 0.830 216 D CB -0.114 40.598 40.800 -0.146 0.000 0.959 216 D HN 0.196 nan 8.370 nan 0.000 0.452 217 A N 0.141 122.633 122.820 -0.547 0.000 1.883 217 A HA -0.137 4.183 4.320 0.000 0.000 0.217 217 A C 2.414 179.485 177.584 -0.855 0.000 1.186 217 A CA 2.548 54.028 52.037 -0.928 0.000 0.624 217 A CB -0.819 17.056 19.000 -1.874 0.000 0.822 217 A HN 0.366 nan 8.150 nan 0.000 0.444 218 V N -3.935 115.502 119.914 -0.796 0.000 3.608 218 V HA 0.517 4.637 4.120 0.000 0.000 0.269 218 V C 1.293 177.205 176.094 -0.304 0.000 1.245 218 V CA 0.722 62.711 62.300 -0.518 0.000 1.138 218 V CB -0.816 30.682 31.823 -0.541 0.000 0.841 218 V HN 1.660 nan 8.190 nan 0.000 0.451 219 G N 1.479 110.116 108.800 -0.272 0.000 2.182 219 G HA2 -0.230 3.730 3.960 0.000 0.000 0.248 219 G HA3 -0.230 3.730 3.960 0.000 0.000 0.248 219 G C 0.154 174.977 174.900 -0.129 0.000 1.042 219 G CA 0.638 45.635 45.100 -0.172 0.000 0.775 219 G HN 1.345 nan 8.290 nan 0.000 0.501 229 K N -0.071 120.230 120.400 -0.165 0.000 2.592 229 K HA 0.388 4.708 4.320 0.000 0.000 0.203 229 K C 0.308 176.610 176.600 -0.495 0.000 1.070 229 K CA 0.091 56.068 56.287 -0.517 0.000 1.062 229 K CB 1.061 33.194 32.500 -0.612 0.000 0.814 229 K HN 0.573 nan 8.250 nan 0.000 0.502 230 A N 1.324 124.033 122.820 -0.185 0.000 2.209 230 A HA -0.086 4.234 4.320 0.000 0.000 0.212 230 A C 1.979 179.546 177.584 -0.028 0.000 1.158 230 A CA 1.475 53.457 52.037 -0.091 0.000 0.742 230 A CB -0.612 18.377 19.000 -0.019 0.000 0.790 230 A HN 0.326 nan 8.150 nan 0.000 0.472 231 T N -4.003 110.566 114.554 0.024 0.000 3.129 231 T HA 0.159 4.509 4.350 0.000 0.000 0.251 231 T C 1.002 175.850 174.700 0.248 0.000 1.117 231 T CA 0.950 63.160 62.100 0.184 0.000 1.034 231 T CB -0.441 68.637 68.868 0.350 0.000 0.968 231 T HN 0.758 nan 8.240 nan 0.000 0.526 232 Y N -0.876 119.431 120.300 0.011 0.000 2.713 232 Y HA 0.495 5.046 4.550 0.000 0.000 0.265 232 Y C 0.677 176.564 175.900 -0.022 0.000 1.177 232 Y CA -1.143 56.948 58.100 -0.015 0.000 1.144 232 Y CB -0.003 38.424 38.460 -0.056 0.000 1.360 232 Y HN 0.074 nan 8.280 nan 0.000 0.491 233 Q N 2.056 121.726 119.800 -0.218 0.000 2.394 233 Q HA 0.332 4.672 4.340 0.000 0.000 0.248 233 Q C -0.479 175.458 176.000 -0.104 0.000 0.992 233 Q CA -0.141 55.577 55.803 -0.141 0.000 0.888 233 Q CB 1.136 29.769 28.738 -0.175 0.000 1.257 233 Q HN 0.305 nan 8.270 nan 0.000 0.462 234 M N 1.355 120.859 119.600 -0.160 0.000 2.241 234 M HA 0.039 4.519 4.480 0.000 0.000 0.335 234 M C 0.019 176.344 176.300 0.041 0.000 1.122 234 M CA -0.364 54.837 55.300 -0.165 0.000 1.164 234 M CB 0.461 32.714 32.600 -0.580 0.000 1.459 234 M HN 0.526 nan 8.290 nan 0.000 0.461 235 D N 3.400 123.867 120.400 0.112 0.000 2.401 235 D HA 0.092 4.733 4.640 0.000 0.000 0.254 235 D C -1.796 174.731 176.300 0.378 0.000 1.192 235 D CA -1.735 52.380 54.000 0.191 0.000 0.885 235 D CB 1.079 41.959 40.800 0.132 0.000 1.147 235 D HN 0.213 nan 8.370 nan 0.000 0.478 236 P HA -0.179 nan 4.420 nan 0.000 0.218 236 P C 0.825 178.263 177.300 0.230 0.000 1.146 236 P CA 1.476 64.776 63.100 0.334 0.000 0.820 236 P CB 0.145 31.989 31.700 0.241 0.000 0.778 237 A N -1.902 121.031 122.820 0.189 0.000 2.121 237 A HA -0.086 4.234 4.320 0.000 0.000 0.218 237 A C 0.900 178.584 177.584 0.167 0.000 1.154 237 A CA 0.986 53.104 52.037 0.135 0.000 0.679 237 A CB -0.748 18.313 19.000 0.103 0.000 0.795 237 A HN 0.198 nan 8.150 nan 0.000 0.458 238 N N -1.040 117.816 118.700 0.261 0.000 2.408 238 N HA 0.396 5.136 4.740 0.000 0.000 0.280 238 N C 0.410 176.104 175.510 0.307 0.000 1.002 238 N CA 0.169 53.364 53.050 0.242 0.000 0.907 238 N CB 1.742 40.355 38.487 0.210 0.000 1.161 238 N HN 0.112 nan 8.380 nan 0.000 0.488 239 S N 1.223 117.057 115.700 0.223 0.000 2.748 239 S HA 0.035 4.505 4.470 0.000 0.000 0.241 239 S C 0.796 175.514 174.600 0.197 0.000 1.064 239 S CA 0.260 58.592 58.200 0.220 0.000 0.892 239 S CB 0.008 63.299 63.200 0.152 0.000 0.810 239 S HN 0.418 nan 8.310 nan 0.000 0.555 240 D N 1.833 122.335 120.400 0.170 0.000 2.149 240 D HA -0.138 4.502 4.640 0.000 0.000 0.198 240 D C 1.799 178.256 176.300 0.263 0.000 0.990 240 D CA 1.152 55.261 54.000 0.182 0.000 0.839 240 D CB -0.424 40.484 40.800 0.179 0.000 0.948 240 D HN 0.636 nan 8.370 nan 0.000 0.460 241 E N 0.422 120.769 120.200 0.245 0.000 2.118 241 E HA -0.193 4.157 4.350 0.000 0.000 0.195 241 E C 1.960 178.684 176.600 0.207 0.000 0.992 241 E CA 1.025 57.567 56.400 0.238 0.000 0.804 241 E CB 0.013 29.796 29.700 0.137 0.000 0.741 241 E HN 0.194 nan 8.360 nan 0.000 0.458 242 A N 0.939 123.867 122.820 0.180 0.000 1.940 242 A HA -0.169 4.151 4.320 0.000 0.000 0.219 242 A C 2.162 179.842 177.584 0.160 0.000 1.176 242 A CA 1.174 53.298 52.037 0.146 0.000 0.631 242 A CB -0.598 18.529 19.000 0.212 0.000 0.814 242 A HN 0.304 nan 8.150 nan 0.000 0.446 243 L N -1.465 119.869 121.223 0.185 0.000 2.083 243 L HA -0.180 4.160 4.340 0.000 0.000 0.209 243 L C 2.602 179.552 176.870 0.134 0.000 1.083 243 L CA 1.251 56.227 54.840 0.225 0.000 0.752 243 L CB -0.848 41.268 42.059 0.095 0.000 0.899 243 L HN 0.476 nan 8.230 nan 0.000 0.433 244 H N -0.190 118.974 119.070 0.158 0.000 2.389 244 H HA -0.092 4.465 4.556 0.000 0.000 0.299 244 H C 2.199 177.555 175.328 0.047 0.000 1.081 244 H CA 1.028 57.141 56.048 0.108 0.000 1.345 244 H CB 0.201 30.011 29.762 0.079 0.000 1.393 244 H HN 0.344 nan 8.280 nan 0.000 0.520 245 E N 0.615 120.896 120.200 0.135 0.000 2.051 245 E HA -0.105 4.245 4.350 0.000 0.000 0.192 245 E C 2.558 179.133 176.600 -0.042 0.000 0.991 245 E CA 0.588 57.012 56.400 0.039 0.000 0.799 245 E CB -0.284 29.425 29.700 0.016 0.000 0.748 245 E HN 0.188 nan 8.360 nan 0.000 0.449 246 V N 1.631 121.482 119.914 -0.105 0.000 2.295 246 V HA -0.265 3.855 4.120 0.000 0.000 0.246 246 V C 2.477 178.275 176.094 -0.495 0.000 1.049 246 V CA 1.780 63.892 62.300 -0.313 0.000 1.024 246 V CB -0.883 30.697 31.823 -0.406 0.000 0.648 246 V HN 0.259 nan 8.190 nan 0.000 0.447 247 A N 0.064 122.616 122.820 -0.447 0.000 1.892 247 A HA -0.219 4.101 4.320 0.000 0.000 0.218 247 A C 2.429 179.944 177.584 -0.116 0.000 1.188 247 A CA 2.471 54.352 52.037 -0.259 0.000 0.631 247 A CB -0.890 18.167 19.000 0.096 0.000 0.822 247 A HN 0.599 nan 8.150 nan 0.000 0.447 248 A N -0.242 122.547 122.820 -0.051 0.000 1.902 248 A HA -0.169 4.151 4.320 0.000 0.000 0.217 248 A C 1.775 179.333 177.584 -0.043 0.000 1.181 248 A CA 1.898 53.925 52.037 -0.017 0.000 0.623 248 A CB -0.588 18.419 19.000 0.012 0.000 0.818 248 A HN 0.468 nan 8.150 nan 0.000 0.443 249 D N 0.022 120.377 120.400 -0.074 0.000 2.144 249 D HA -0.085 4.555 4.640 0.000 0.000 0.200 249 D C 1.938 178.193 176.300 -0.074 0.000 0.978 249 D CA 0.878 54.840 54.000 -0.064 0.000 0.833 249 D CB -0.316 40.447 40.800 -0.062 0.000 0.961 249 D HN 0.452 nan 8.370 nan 0.000 0.470 250 L N 0.636 121.784 121.223 -0.126 0.000 2.017 250 L HA -0.130 4.210 4.340 0.000 0.000 0.208 250 L C 2.510 179.354 176.870 -0.043 0.000 1.073 250 L CA 1.178 55.961 54.840 -0.095 0.000 0.745 250 L CB -0.416 41.553 42.059 -0.151 0.000 0.894 250 L HN -0.023 nan 8.230 nan 0.000 0.432 251 A N -0.261 122.539 122.820 -0.034 0.000 1.972 251 A HA -0.207 4.114 4.320 0.000 0.000 0.219 251 A C 2.077 179.659 177.584 -0.004 0.000 1.169 251 A CA 1.521 53.555 52.037 -0.005 0.000 0.635 251 A CB -0.408 18.597 19.000 0.009 0.000 0.810 251 A HN 0.466 nan 8.150 nan 0.000 0.446 252 E N -1.740 118.453 120.200 -0.011 0.000 2.482 252 E HA 0.204 4.554 4.350 0.000 0.000 0.196 252 E C 1.053 177.649 176.600 -0.007 0.000 1.047 252 E CA 0.340 56.736 56.400 -0.007 0.000 0.869 252 E CB -0.081 29.615 29.700 -0.008 0.000 0.836 252 E HN 0.761 nan 8.360 nan 0.000 0.520 253 G N 0.708 109.502 108.800 -0.010 0.000 2.154 253 G HA2 -0.206 3.754 3.960 0.000 0.000 0.186 253 G HA3 -0.206 3.754 3.960 0.000 0.000 0.186 253 G C 0.286 175.180 174.900 -0.009 0.000 1.000 253 G CA -0.223 44.874 45.100 -0.006 0.000 0.664 253 G HN 0.411 nan 8.290 nan 0.000 0.513 254 A N 0.262 123.073 122.820 -0.017 0.000 2.531 254 A HA 0.489 4.809 4.320 0.000 0.000 0.236 254 A C 1.187 178.763 177.584 -0.013 0.000 1.062 254 A CA 0.989 53.015 52.037 -0.018 0.000 0.760 254 A CB 0.286 19.270 19.000 -0.027 0.000 0.995 254 A HN 0.246 nan 8.150 nan 0.000 0.501 255 D N 1.057 121.449 120.400 -0.014 0.000 2.305 255 D HA 0.114 4.754 4.640 0.000 0.000 0.206 255 D C 0.142 176.451 176.300 0.016 0.000 0.974 255 D CA 1.261 55.259 54.000 -0.004 0.000 0.871 255 D CB 0.133 40.924 40.800 -0.015 0.000 0.947 255 D HN 0.642 nan 8.370 nan 0.000 0.516 256 M N 0.341 119.940 119.600 -0.001 0.000 2.465 256 M HA 0.266 4.746 4.480 0.000 0.000 0.284 256 M C -1.058 175.261 176.300 0.031 0.000 1.212 256 M CA -0.931 54.403 55.300 0.056 0.000 0.910 256 M CB 3.560 36.104 32.600 -0.093 0.000 1.725 256 M HN -0.310 nan 8.290 nan 0.000 0.477 257 V N -0.016 119.963 119.914 0.107 0.000 2.769 257 V HA 0.852 4.972 4.120 0.000 0.000 0.312 257 V C -0.919 175.231 176.094 0.094 0.000 1.061 257 V CA -0.639 61.690 62.300 0.048 0.000 0.931 257 V CB 2.243 34.058 31.823 -0.012 0.000 1.010 257 V HN 1.040 nan 8.190 nan 0.000 0.433 258 M N 3.503 123.113 119.600 0.017 0.000 2.446 258 M HA 0.722 5.203 4.480 0.000 0.000 0.294 258 M C -1.948 174.364 176.300 0.019 0.000 1.158 258 M CA -0.587 54.709 55.300 -0.007 0.000 0.899 258 M CB 2.415 34.892 32.600 -0.206 0.000 1.687 258 M HN 0.670 nan 8.290 nan 0.000 0.455 259 V N 3.948 123.898 119.914 0.059 0.000 2.483 259 V HA 0.609 4.729 4.120 0.000 0.000 0.295 259 V C -0.573 175.600 176.094 0.133 0.000 1.035 259 V CA -0.555 61.819 62.300 0.123 0.000 0.896 259 V CB 1.779 33.704 31.823 0.170 0.000 0.986 259 V HN 0.821 nan 8.190 nan 0.000 0.447 260 K N 5.639 126.141 120.400 0.170 0.000 2.543 260 K HA 0.530 4.850 4.320 0.000 0.000 0.255 260 K C -2.947 173.745 176.600 0.154 0.000 0.934 260 K CA -1.608 54.797 56.287 0.196 0.000 0.810 260 K CB 2.988 35.636 32.500 0.247 0.000 1.315 260 K HN 0.321 nan 8.250 nan 0.000 0.433 261 P HA 0.078 nan 4.420 nan 0.000 0.291 261 P C -0.145 177.328 177.300 0.288 0.000 1.287 261 P CA -0.028 63.204 63.100 0.220 0.000 0.767 261 P CB 0.550 32.377 31.700 0.212 0.000 1.290 262 G N -1.425 107.556 108.800 0.301 0.000 2.613 262 G HA2 -0.004 3.956 3.960 0.000 0.000 0.218 262 G HA3 -0.004 3.956 3.960 0.000 0.000 0.218 262 G C 1.335 176.537 174.900 0.504 0.000 1.508 262 G CA 0.479 45.798 45.100 0.364 0.000 0.788 262 G HN 0.433 nan 8.290 nan 0.000 0.603 263 M N 1.398 121.277 119.600 0.464 0.000 2.082 263 M HA -0.033 4.447 4.480 0.000 0.000 0.258 263 M C -0.629 175.653 176.300 -0.031 0.000 1.069 263 M CA 1.930 57.312 55.300 0.137 0.000 1.102 263 M CB -0.573 32.049 32.600 0.038 0.000 1.336 263 M HN 0.137 nan 8.290 nan 0.000 0.404 264 P HA -0.098 nan 4.420 nan 0.000 0.231 264 P C -0.387 176.437 177.300 -0.794 0.000 1.158 264 P CA 1.321 64.153 63.100 -0.446 0.000 0.763 264 P CB -0.208 31.145 31.700 -0.577 0.000 0.805 265 Y N -2.359 117.908 120.300 -0.054 0.000 2.721 265 Y HA 0.280 4.830 4.550 0.000 0.000 0.251 265 Y C 1.615 177.541 175.900 0.042 0.000 1.136 265 Y CA -0.318 57.748 58.100 -0.056 0.000 1.142 265 Y CB -0.418 37.990 38.460 -0.086 0.000 1.212 265 Y HN -0.209 nan 8.280 nan 0.000 0.565 266 L N 0.585 121.858 121.223 0.084 0.000 2.131 266 L HA -0.234 4.106 4.340 0.000 0.000 0.210 266 L C 2.165 179.085 176.870 0.084 0.000 1.092 266 L CA 1.702 56.606 54.840 0.107 0.000 0.759 266 L CB -0.228 41.844 42.059 0.022 0.000 0.903 266 L HN 0.437 nan 8.230 nan 0.000 0.435 267 D N 0.581 121.009 120.400 0.045 0.000 2.123 267 D HA -0.243 4.397 4.640 0.000 0.000 0.196 267 D C 2.006 178.363 176.300 0.096 0.000 0.992 267 D CA 1.377 55.407 54.000 0.049 0.000 0.833 267 D CB -0.300 40.513 40.800 0.021 0.000 0.954 267 D HN 0.241 nan 8.370 nan 0.000 0.455 268 I N 1.156 121.815 120.570 0.148 0.000 2.252 268 I HA -0.180 3.991 4.170 0.000 0.000 0.245 268 I C 2.864 179.087 176.117 0.176 0.000 1.102 268 I CA 0.397 61.817 61.300 0.200 0.000 1.385 268 I CB -1.208 36.976 38.000 0.308 0.000 1.064 268 I HN -0.026 nan 8.210 nan 0.000 0.414 269 V N 1.387 121.404 119.914 0.172 0.000 2.282 269 V HA -0.329 3.791 4.120 0.000 0.000 0.249 269 V C 2.803 178.960 176.094 0.105 0.000 1.057 269 V CA 2.275 64.659 62.300 0.140 0.000 1.032 269 V CB -0.909 31.008 31.823 0.157 0.000 0.645 269 V HN 0.336 nan 8.190 nan 0.000 0.447 270 R N 0.547 121.101 120.500 0.090 0.000 2.094 270 R HA -0.162 4.178 4.340 0.000 0.000 0.239 270 R C 2.396 178.731 176.300 0.057 0.000 1.137 270 R CA 1.930 58.066 56.100 0.059 0.000 0.943 270 R CB -0.549 29.778 30.300 0.044 0.000 0.850 270 R HN 0.459 nan 8.270 nan 0.000 0.433 271 R N -0.594 119.949 120.500 0.072 0.000 2.075 271 R HA -0.047 4.293 4.340 0.000 0.000 0.232 271 R C 2.283 178.632 176.300 0.082 0.000 1.126 271 R CA 1.506 57.643 56.100 0.061 0.000 0.963 271 R CB -0.443 29.905 30.300 0.080 0.000 0.858 271 R HN 0.110 nan 8.270 nan 0.000 0.435 272 V N 1.643 121.646 119.914 0.148 0.000 2.295 272 V HA -0.274 3.846 4.120 0.000 0.000 0.246 272 V C 2.332 178.558 176.094 0.221 0.000 1.049 272 V CA 1.893 64.342 62.300 0.248 0.000 1.024 272 V CB -0.424 31.531 31.823 0.221 0.000 0.648 272 V HN 0.202 nan 8.190 nan 0.000 0.447 273 K N 0.702 121.175 120.400 0.122 0.000 2.026 273 K HA -0.191 4.129 4.320 0.000 0.000 0.208 273 K C 1.727 178.355 176.600 0.046 0.000 1.048 273 K CA 1.960 58.294 56.287 0.079 0.000 0.929 273 K CB -0.698 31.824 32.500 0.037 0.000 0.713 273 K HN 0.439 nan 8.250 nan 0.000 0.439 274 D N 0.467 120.876 120.400 0.015 0.000 2.144 274 D HA -0.123 4.517 4.640 0.000 0.000 0.199 274 D C 1.764 178.009 176.300 -0.091 0.000 0.984 274 D CA 0.987 54.970 54.000 -0.027 0.000 0.834 274 D CB 0.030 40.813 40.800 -0.029 0.000 0.955 274 D HN 0.337 nan 8.370 nan 0.000 0.465 275 E N -0.434 119.664 120.200 -0.171 0.000 2.051 275 E HA -0.044 4.307 4.350 0.000 0.000 0.189 275 E C 1.890 178.199 176.600 -0.484 0.000 0.979 275 E CA 0.640 56.781 56.400 -0.431 0.000 0.803 275 E CB -0.189 29.094 29.700 -0.695 0.000 0.761 275 E HN 0.363 nan 8.360 nan 0.000 0.451 276 F N -0.009 119.941 119.950 -0.001 0.000 2.717 276 F HA 0.273 4.800 4.527 0.000 0.000 0.295 276 F C 0.632 176.434 175.800 0.003 0.000 1.117 276 F CA -0.204 57.797 58.000 0.001 0.000 1.361 276 F CB 0.116 39.120 39.000 0.006 0.000 1.112 276 F HN -0.255 nan 8.300 nan 0.000 0.594 277 R N 0.246 120.824 120.500 0.131 0.000 3.322 277 R HA -0.137 4.203 4.340 0.000 0.000 0.253 277 R C -0.391 175.965 176.300 0.092 0.000 0.987 277 R CA 0.350 56.496 56.100 0.078 0.000 0.666 277 R CB -1.876 28.449 30.300 0.041 0.000 1.072 277 R HN 0.275 nan 8.270 nan 0.000 0.447 278 A N 0.228 123.117 122.820 0.115 0.000 2.386 278 A HA 0.761 5.081 4.320 0.000 0.000 0.308 278 A C -2.562 175.060 177.584 0.064 0.000 1.128 278 A CA -1.852 50.240 52.037 0.092 0.000 0.789 278 A CB 1.157 20.217 19.000 0.100 0.000 1.325 278 A HN -0.063 nan 8.150 nan 0.000 0.437 279 P HA 0.234 nan 4.420 nan 0.000 0.264 279 P C -0.693 176.676 177.300 0.115 0.000 1.229 279 P CA 0.751 63.906 63.100 0.092 0.000 0.780 279 P CB 0.487 32.322 31.700 0.225 0.000 0.808 280 T N 4.474 118.942 114.554 -0.143 0.000 2.824 280 T HA 0.593 4.943 4.350 0.000 0.000 0.282 280 T C -0.504 173.924 174.700 -0.453 0.000 0.993 280 T CA -0.118 61.922 62.100 -0.100 0.000 0.967 280 T CB 0.406 69.239 68.868 -0.059 0.000 0.960 280 T HN 0.019 nan 8.240 nan 0.000 0.441 281 F N 1.328 121.236 119.950 -0.070 0.000 2.598 281 F HA 0.820 5.347 4.527 0.000 0.000 0.327 281 F C -0.050 175.671 175.800 -0.133 0.000 1.057 281 F CA -1.038 56.888 58.000 -0.123 0.000 0.957 281 F CB 1.781 40.681 39.000 -0.168 0.000 1.278 281 F HN 0.282 nan 8.300 nan 0.000 0.484 282 V N 1.628 121.506 119.914 -0.060 0.000 2.888 282 V HA 0.479 4.599 4.120 0.000 0.000 0.309 282 V C -2.123 173.843 176.094 -0.213 0.000 1.114 282 V CA -0.648 61.567 62.300 -0.142 0.000 0.940 282 V CB 2.121 33.802 31.823 -0.237 0.000 1.021 282 V HN 0.580 nan 8.190 nan 0.000 0.426 283 Y N 4.745 124.920 120.300 -0.209 0.000 2.342 283 Y HA 0.468 5.018 4.550 0.000 0.000 0.338 283 Y C 0.244 176.076 175.900 -0.113 0.000 0.965 283 Y CA -0.656 57.347 58.100 -0.161 0.000 1.159 283 Y CB 1.571 39.996 38.460 -0.059 0.000 1.157 283 Y HN 0.741 nan 8.280 nan 0.000 0.486 284 Q N 6.794 126.693 119.800 0.164 0.000 2.452 284 Q HA 0.403 4.743 4.340 0.000 0.000 0.230 284 Q C -0.360 175.928 176.000 0.480 0.000 1.180 284 Q CA -0.488 55.486 55.803 0.286 0.000 0.914 284 Q CB 0.174 29.084 28.738 0.286 0.000 1.408 284 Q HN 0.666 nan 8.270 nan 0.000 0.520 285 V N 1.124 121.278 119.914 0.399 0.000 3.441 285 V HA 0.147 4.267 4.120 0.000 0.000 0.300 285 V C 1.417 177.786 176.094 0.458 0.000 1.091 285 V CA 0.507 63.008 62.300 0.334 0.000 1.099 285 V CB 1.046 32.980 31.823 0.185 0.000 1.138 285 V HN 0.875 nan 8.190 nan 0.000 0.471 286 S N 1.048 116.992 115.700 0.407 0.000 2.374 286 S HA -0.127 4.343 4.470 0.000 0.000 0.227 286 S C 1.888 176.649 174.600 0.268 0.000 1.037 286 S CA 1.539 59.877 58.200 0.230 0.000 1.024 286 S CB -1.503 61.812 63.200 0.193 0.000 0.861 286 S HN 1.570 nan 8.310 nan 0.000 0.456 287 G N 1.157 110.140 108.800 0.304 0.000 2.422 287 G HA2 -0.061 3.899 3.960 0.000 0.000 0.218 287 G HA3 -0.061 3.899 3.960 0.000 0.000 0.218 287 G C 1.372 176.491 174.900 0.366 0.000 1.140 287 G CA 0.636 45.925 45.100 0.315 0.000 0.775 287 G HN 0.647 nan 8.290 nan 0.000 0.545 288 E N -0.626 119.801 120.200 0.378 0.000 2.047 288 E HA -0.139 4.211 4.350 0.000 0.000 0.191 288 E C 2.038 178.933 176.600 0.491 0.000 0.987 288 E CA 0.899 57.541 56.400 0.404 0.000 0.799 288 E CB -0.289 29.623 29.700 0.353 0.000 0.752 288 E HN 0.523 nan 8.360 nan 0.000 0.449 289 Y N 1.411 121.875 120.300 0.274 0.000 2.114 289 Y HA -0.308 4.242 4.550 0.000 0.000 0.282 289 Y C 2.212 178.196 175.900 0.140 0.000 1.165 289 Y CA 1.783 59.935 58.100 0.086 0.000 1.148 289 Y CB -0.402 37.986 38.460 -0.120 0.000 0.972 289 Y HN 0.008 nan 8.280 nan 0.000 0.504 290 A N 1.090 124.013 122.820 0.171 0.000 1.902 290 A HA -0.205 4.115 4.320 0.000 0.000 0.217 290 A C 2.379 179.988 177.584 0.042 0.000 1.181 290 A CA 2.112 54.188 52.037 0.065 0.000 0.623 290 A CB -1.038 18.043 19.000 0.135 0.000 0.818 290 A HN 0.734 nan 8.150 nan 0.000 0.443 291 M N -1.874 117.805 119.600 0.131 0.000 2.175 291 M HA -0.108 4.372 4.480 0.000 0.000 0.264 291 M C 1.918 178.243 176.300 0.042 0.000 1.063 291 M CA 2.172 57.523 55.300 0.086 0.000 1.119 291 M CB -0.898 31.767 32.600 0.109 0.000 1.377 291 M HN 0.380 nan 8.290 nan 0.000 0.415 292 H N 0.541 119.666 119.070 0.092 0.000 2.270 292 H HA 0.024 4.581 4.556 0.000 0.000 0.299 292 H C 2.280 177.632 175.328 0.039 0.000 1.077 292 H CA 2.349 58.461 56.048 0.107 0.000 1.294 292 H CB -0.211 29.690 29.762 0.232 0.000 1.371 292 H HN 0.269 nan 8.280 nan 0.000 0.491 293 M N 0.118 119.763 119.600 0.075 0.000 2.149 293 M HA -0.124 4.357 4.480 0.000 0.000 0.261 293 M C 2.476 178.734 176.300 -0.070 0.000 1.064 293 M CA 1.449 56.714 55.300 -0.058 0.000 1.102 293 M CB -0.881 31.483 32.600 -0.394 0.000 1.369 293 M HN 0.512 nan 8.290 nan 0.000 0.408 294 G N -0.572 108.178 108.800 -0.084 0.000 2.418 294 G HA2 -0.133 3.827 3.960 0.000 0.000 0.217 294 G HA3 -0.133 3.827 3.960 0.000 0.000 0.217 294 G C 1.539 176.304 174.900 -0.224 0.000 1.158 294 G CA 1.123 46.142 45.100 -0.135 0.000 0.771 294 G HN 0.571 nan 8.290 nan 0.000 0.545 295 A N 0.372 123.121 122.820 -0.119 0.000 1.968 295 A HA 0.174 4.494 4.320 0.000 0.000 0.217 295 A C 2.379 179.899 177.584 -0.106 0.000 1.169 295 A CA 0.981 52.960 52.037 -0.096 0.000 0.638 295 A CB -0.251 18.817 19.000 0.112 0.000 0.812 295 A HN 0.378 nan 8.150 nan 0.000 0.446 296 I N -0.583 119.957 120.570 -0.050 0.000 2.202 296 I HA -0.293 3.877 4.170 0.000 0.000 0.242 296 I C 2.749 178.817 176.117 -0.082 0.000 1.091 296 I CA 1.421 62.705 61.300 -0.026 0.000 1.368 296 I CB -0.360 37.647 38.000 0.012 0.000 1.058 296 I HN 0.407 nan 8.210 nan 0.000 0.410 297 Q N 0.386 120.115 119.800 -0.118 0.000 2.167 297 Q HA -0.158 4.182 4.340 0.000 0.000 0.202 297 Q C 1.674 177.541 176.000 -0.223 0.000 0.970 297 Q CA 1.095 56.820 55.803 -0.131 0.000 0.855 297 Q CB -0.161 28.511 28.738 -0.110 0.000 0.911 297 Q HN 0.483 nan 8.270 nan 0.000 0.438 298 N N -0.343 118.103 118.700 -0.422 0.000 2.512 298 N HA -0.038 4.702 4.740 0.000 0.000 0.183 298 N C 0.923 176.155 175.510 -0.464 0.000 1.073 298 N CA 1.117 53.752 53.050 -0.692 0.000 0.911 298 N CB 0.247 37.709 38.487 -1.708 0.000 0.964 298 N HN 0.418 nan 8.380 nan 0.000 0.447 299 G N -0.864 107.811 108.800 -0.207 0.000 2.143 299 G HA2 -0.211 3.749 3.960 0.000 0.000 0.249 299 G HA3 -0.211 3.749 3.960 0.000 0.000 0.249 299 G C 0.549 175.554 174.900 0.174 0.000 0.981 299 G CA 0.276 45.376 45.100 -0.001 0.000 0.665 299 G HN 0.274 nan 8.290 nan 0.000 0.528 300 W N -0.247 121.050 121.300 -0.004 0.000 2.640 300 W HA 0.536 5.196 4.660 0.000 0.000 0.268 300 W C 1.312 177.824 176.519 -0.013 0.000 1.263 300 W CA 0.229 57.568 57.345 -0.010 0.000 1.344 300 W CB -0.191 29.260 29.460 -0.015 0.000 1.093 300 W HN 0.219 nan 8.180 nan 0.000 0.603 301 L N -0.453 120.890 121.223 0.199 0.000 2.388 301 L HA 0.661 5.001 4.340 0.000 0.000 0.264 301 L C 0.285 177.194 176.870 0.064 0.000 0.998 301 L CA -1.174 53.731 54.840 0.109 0.000 0.817 301 L CB 1.451 43.565 42.059 0.093 0.000 1.338 301 L HN -0.348 nan 8.230 nan 0.000 0.414 302 A N 1.093 123.939 122.820 0.044 0.000 2.386 302 A HA 0.220 4.540 4.320 0.000 0.000 0.248 302 A C 0.901 178.489 177.584 0.007 0.000 1.082 302 A CA -0.144 51.907 52.037 0.023 0.000 0.789 302 A CB 0.295 19.304 19.000 0.016 0.000 1.025 302 A HN 0.937 nan 8.150 nan 0.000 0.490 303 E N 0.672 120.869 120.200 -0.005 0.000 2.209 303 E HA -0.196 4.154 4.350 0.000 0.000 0.196 303 E C 2.082 178.647 176.600 -0.059 0.000 0.993 303 E CA 1.460 57.843 56.400 -0.030 0.000 0.819 303 E CB -0.131 29.558 29.700 -0.017 0.000 0.745 303 E HN 0.887 nan 8.360 nan 0.000 0.477 304 S N 0.366 116.043 115.700 -0.037 0.000 2.440 304 S HA -0.160 4.310 4.470 0.000 0.000 0.240 304 S C 2.068 176.632 174.600 -0.059 0.000 1.014 304 S CA 0.969 59.143 58.200 -0.043 0.000 0.980 304 S CB -0.372 62.814 63.200 -0.023 0.000 0.775 304 S HN 0.169 nan 8.310 nan 0.000 0.499 305 V N 1.733 121.618 119.914 -0.047 0.000 2.490 305 V HA -0.118 4.003 4.120 0.000 0.000 0.250 305 V C 2.137 178.151 176.094 -0.134 0.000 1.061 305 V CA 1.748 64.030 62.300 -0.030 0.000 1.064 305 V CB -0.580 31.284 31.823 0.068 0.000 0.670 305 V HN 0.616 nan 8.190 nan 0.000 0.461 306 I N -0.507 119.907 120.570 -0.260 0.000 2.091 306 I HA -0.309 3.861 4.170 0.000 0.000 0.239 306 I C 2.316 178.270 176.117 -0.272 0.000 1.061 306 I CA 2.014 63.019 61.300 -0.491 0.000 1.317 306 I CB -0.370 37.226 38.000 -0.673 0.000 1.031 306 I HN 0.261 nan 8.210 nan 0.000 0.401 307 L N 0.075 121.201 121.223 -0.163 0.000 2.141 307 L HA -0.191 4.149 4.340 0.000 0.000 0.209 307 L C 2.559 179.379 176.870 -0.084 0.000 1.094 307 L CA 1.139 55.924 54.840 -0.092 0.000 0.763 307 L CB -0.515 41.509 42.059 -0.059 0.000 0.908 307 L HN 0.350 nan 8.230 nan 0.000 0.437 308 E N 0.236 120.381 120.200 -0.091 0.000 2.072 308 E HA -0.232 4.118 4.350 0.000 0.000 0.191 308 E C 2.303 178.830 176.600 -0.122 0.000 0.985 308 E CA 1.516 57.867 56.400 -0.083 0.000 0.801 308 E CB 0.103 29.768 29.700 -0.059 0.000 0.750 308 E HN 0.473 nan 8.360 nan 0.000 0.452 309 S N 0.387 115.996 115.700 -0.152 0.000 2.382 309 S HA -0.156 4.314 4.470 0.000 0.000 0.228 309 S C 2.039 176.470 174.600 -0.281 0.000 1.027 309 S CA 1.072 59.132 58.200 -0.234 0.000 0.991 309 S CB -0.483 62.546 63.200 -0.284 0.000 0.823 309 S HN 0.317 nan 8.310 nan 0.000 0.469 310 L N 0.789 121.963 121.223 -0.081 0.000 2.131 310 L HA 0.005 4.345 4.340 0.000 0.000 0.206 310 L C 2.952 179.849 176.870 0.044 0.000 1.087 310 L CA 1.284 56.188 54.840 0.105 0.000 0.767 310 L CB -1.159 40.971 42.059 0.119 0.000 0.917 310 L HN 0.327 nan 8.230 nan 0.000 0.441 311 T N 0.332 114.865 114.554 -0.034 0.000 2.759 311 T HA -0.212 4.138 4.350 0.000 0.000 0.269 311 T C 2.051 176.706 174.700 -0.075 0.000 1.042 311 T CA 1.368 63.445 62.100 -0.039 0.000 1.140 311 T CB -0.205 68.634 68.868 -0.049 0.000 0.864 311 T HN 0.449 nan 8.240 nan 0.000 0.455 312 A N 1.064 123.775 122.820 -0.182 0.000 1.908 312 A HA -0.067 4.253 4.320 0.000 0.000 0.218 312 A C 1.919 179.387 177.584 -0.193 0.000 1.181 312 A CA 1.517 53.408 52.037 -0.243 0.000 0.627 312 A CB -0.966 17.799 19.000 -0.392 0.000 0.818 312 A HN 0.477 nan 8.150 nan 0.000 0.445 313 F N -0.041 119.904 119.950 -0.010 0.000 2.146 313 F HA -0.077 4.450 4.527 0.000 0.000 0.298 313 F C 2.186 177.968 175.800 -0.030 0.000 1.096 313 F CA 1.612 59.605 58.000 -0.012 0.000 1.275 313 F CB -0.628 38.367 39.000 -0.008 0.000 1.008 313 F HN 0.143 nan 8.300 nan 0.000 0.480 314 K N 0.827 121.309 120.400 0.136 0.000 2.032 314 K HA -0.203 4.118 4.320 0.000 0.000 0.209 314 K C 2.307 178.919 176.600 0.021 0.000 1.048 314 K CA 1.469 57.787 56.287 0.051 0.000 0.927 314 K CB -0.282 32.235 32.500 0.029 0.000 0.712 314 K HN 0.079 nan 8.250 nan 0.000 0.441 315 R N -0.522 119.983 120.500 0.008 0.000 2.092 315 R HA -0.028 4.312 4.340 0.000 0.000 0.231 315 R C 1.830 178.132 176.300 0.003 0.000 1.119 315 R CA 1.312 57.408 56.100 -0.006 0.000 0.970 315 R CB -0.293 29.991 30.300 -0.026 0.000 0.864 315 R HN 0.268 nan 8.270 nan 0.000 0.440 316 A N -0.569 122.264 122.820 0.021 0.000 2.168 316 A HA 0.127 4.447 4.320 0.000 0.000 0.215 316 A C 1.379 178.986 177.584 0.038 0.000 1.152 316 A CA 1.133 53.192 52.037 0.037 0.000 0.716 316 A CB -0.093 18.951 19.000 0.073 0.000 0.794 316 A HN 0.605 nan 8.150 nan 0.000 0.465 317 G N -2.667 106.148 108.800 0.025 0.000 2.192 317 G HA2 0.203 4.163 3.960 0.000 0.000 0.193 317 G HA3 0.203 4.163 3.960 0.000 0.000 0.193 317 G C 0.352 175.230 174.900 -0.036 0.000 0.999 317 G CA 0.027 45.126 45.100 -0.001 0.000 0.659 317 G HN 1.459 nan 8.290 nan 0.000 0.503 318 A N 0.453 123.257 122.820 -0.027 0.000 2.511 318 A HA 0.505 4.825 4.320 0.000 0.000 0.242 318 A C 1.222 178.678 177.584 -0.212 0.000 1.069 318 A CA 0.961 52.923 52.037 -0.126 0.000 0.763 318 A CB 0.291 19.244 19.000 -0.077 0.000 1.001 318 A HN 0.212 nan 8.150 nan 0.000 0.498 319 D N 1.454 121.593 120.400 -0.435 0.000 2.137 319 D HA 0.135 4.776 4.640 0.000 0.000 0.202 319 D C 0.962 176.992 176.300 -0.450 0.000 0.970 319 D CA 1.864 55.575 54.000 -0.481 0.000 0.837 319 D CB 0.263 40.679 40.800 -0.640 0.000 0.981 319 D HN 0.723 nan 8.370 nan 0.000 0.475 320 G N -0.299 108.110 108.800 -0.653 0.000 2.692 320 G HA2 0.602 4.562 3.960 0.000 0.000 0.291 320 G HA3 0.602 4.562 3.960 0.000 0.000 0.291 320 G C -1.581 173.266 174.900 -0.088 0.000 1.423 320 G CA -0.633 44.362 45.100 -0.175 0.000 0.843 320 G HN -0.001 nan 8.290 nan 0.000 0.486 321 I N 0.302 120.834 120.570 -0.062 0.000 2.478 321 I HA 0.280 4.450 4.170 0.000 0.000 0.287 321 I C -0.944 175.037 176.117 -0.227 0.000 1.042 321 I CA -0.677 60.504 61.300 -0.197 0.000 1.067 321 I CB 2.252 40.141 38.000 -0.185 0.000 1.233 321 I HN 0.133 nan 8.210 nan 0.000 0.431 322 L N 5.510 126.516 121.223 -0.363 0.000 2.325 322 L HA 0.467 4.807 4.340 0.000 0.000 0.284 322 L C 0.374 176.931 176.870 -0.521 0.000 1.089 322 L CA 0.541 55.031 54.840 -0.583 0.000 0.836 322 L CB 0.718 42.154 42.059 -1.039 0.000 1.184 322 L HN 0.607 nan 8.230 nan 0.000 0.444 323 T N 1.418 115.722 114.554 -0.417 0.000 3.032 323 T HA 0.344 4.694 4.350 0.000 0.000 0.312 323 T C 0.604 175.116 174.700 -0.314 0.000 1.078 323 T CA -0.389 61.571 62.100 -0.233 0.000 1.028 323 T CB 0.490 69.374 68.868 0.026 0.000 1.091 323 T HN 0.368 nan 8.240 nan 0.000 0.457 324 Y N 2.842 123.052 120.300 -0.151 0.000 2.574 324 Y HA 0.156 4.706 4.550 0.000 0.000 0.294 324 Y C 1.326 177.082 175.900 -0.239 0.000 1.142 324 Y CA 0.555 58.440 58.100 -0.357 0.000 1.314 324 Y CB -0.310 37.683 38.460 -0.778 0.000 0.991 324 Y HN 0.656 nan 8.280 nan 0.000 0.555 325 F N -0.997 119.067 119.950 0.191 0.000 2.804 325 F HA 0.158 4.685 4.527 0.000 0.000 0.303 325 F C 2.102 177.936 175.800 0.056 0.000 1.154 325 F CA 0.078 58.187 58.000 0.181 0.000 1.401 325 F CB -0.793 38.322 39.000 0.191 0.000 1.106 325 F HN 0.020 nan 8.300 nan 0.000 0.568 326 A N 0.384 123.259 122.820 0.091 0.000 1.917 326 A HA -0.265 4.055 4.320 0.000 0.000 0.219 326 A C 2.421 180.017 177.584 0.020 0.000 1.182 326 A CA 1.950 53.985 52.037 -0.003 0.000 0.633 326 A CB -0.558 18.346 19.000 -0.160 0.000 0.819 326 A HN 0.360 nan 8.150 nan 0.000 0.448 327 K N -0.850 119.566 120.400 0.026 0.000 2.057 327 K HA -0.180 4.140 4.320 0.000 0.000 0.206 327 K C 2.342 179.024 176.600 0.137 0.000 1.050 327 K CA 1.523 57.871 56.287 0.102 0.000 0.935 327 K CB -0.210 32.407 32.500 0.194 0.000 0.715 327 K HN 0.617 nan 8.250 nan 0.000 0.439 328 Q N -0.114 119.792 119.800 0.177 0.000 2.096 328 Q HA -0.174 4.166 4.340 0.000 0.000 0.204 328 Q C 1.910 177.976 176.000 0.110 0.000 0.982 328 Q CA 1.676 57.580 55.803 0.168 0.000 0.850 328 Q CB -0.148 28.739 28.738 0.248 0.000 0.901 328 Q HN 0.443 nan 8.270 nan 0.000 0.422 329 A N 0.560 123.446 122.820 0.110 0.000 1.877 329 A HA -0.140 4.180 4.320 0.000 0.000 0.216 329 A C 2.251 179.864 177.584 0.048 0.000 1.186 329 A CA 1.687 53.759 52.037 0.058 0.000 0.620 329 A CB -0.974 18.063 19.000 0.061 0.000 0.822 329 A HN 0.529 nan 8.150 nan 0.000 0.443 330 A N -0.205 122.648 122.820 0.055 0.000 1.902 330 A HA -0.191 4.129 4.320 0.000 0.000 0.217 330 A C 1.905 179.519 177.584 0.050 0.000 1.181 330 A CA 1.732 53.796 52.037 0.046 0.000 0.623 330 A CB -0.561 18.468 19.000 0.048 0.000 0.818 330 A HN 0.653 nan 8.150 nan 0.000 0.443 331 E N -0.425 119.813 120.200 0.063 0.000 2.058 331 E HA -0.244 4.106 4.350 0.000 0.000 0.194 331 E C 2.317 178.942 176.600 0.042 0.000 0.997 331 E CA 1.527 57.961 56.400 0.057 0.000 0.801 331 E CB -0.217 29.525 29.700 0.070 0.000 0.746 331 E HN 0.736 nan 8.360 nan 0.000 0.450 332 Q N 0.270 120.092 119.800 0.037 0.000 2.119 332 Q HA -0.114 4.226 4.340 0.000 0.000 0.201 332 Q C 2.345 178.357 176.000 0.019 0.000 0.972 332 Q CA 0.879 56.696 55.803 0.023 0.000 0.847 332 Q CB -0.031 28.714 28.738 0.012 0.000 0.903 332 Q HN 0.312 nan 8.270 nan 0.000 0.433 333 L N 0.055 121.290 121.223 0.020 0.000 2.141 333 L HA -0.143 4.197 4.340 0.000 0.000 0.209 333 L C 2.520 179.401 176.870 0.019 0.000 1.094 333 L CA 0.942 55.792 54.840 0.017 0.000 0.763 333 L CB -0.256 41.813 42.059 0.017 0.000 0.908 333 L HN 0.130 nan 8.230 nan 0.000 0.437 334 R N 0.589 121.103 120.500 0.024 0.000 2.235 334 R HA -0.035 4.305 4.340 0.000 0.000 0.213 334 R C 1.405 177.718 176.300 0.022 0.000 1.059 334 R CA 0.481 56.595 56.100 0.024 0.000 0.997 334 R CB 0.153 30.470 30.300 0.029 0.000 0.884 334 R HN 0.275 nan 8.270 nan 0.000 0.462 335 R N 0.160 120.672 120.500 0.021 0.000 2.555 335 R HA 0.241 4.581 4.340 0.000 0.000 0.272 335 R C 0.003 176.312 176.300 0.015 0.000 1.089 335 R CA 0.435 56.546 56.100 0.018 0.000 1.126 335 R CB 0.958 31.269 30.300 0.019 0.000 1.250 335 R HN 0.231 nan 8.270 nan 0.000 0.551 336 G N 0.000 108.809 108.800 0.015 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