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 1uu2_1_A DATA FIRST_RESID 14 DATA SEQUENCE YETEKRDKTY LALNENPFPF PEDLVDEVFR RLNSDALRIY YDSPDEELIE DATA SEQUENCE KILSYLDTDF LSKNNVSVGN GADEIIYVMM LMFDRSVFFP PTYSCYRIFA DATA SEQUENCE KAVGAKFLEV PLTKDLRIPE VNVGEGDVVF IPNPNNPTGH VFEREEIERI DATA SEQUENCE LKTGAFVALD EAYYEFHGES YVDFLKKYEN LAVIRTFSKA FSLAAQRVGY DATA SEQUENCE VVASEKFIDA YNRVRLPFNV SYVSQMFAKV ALDHREIFEE RTKFIVEERE DATA SEQUENCE RMKSALREMG YRITDSRGNF VFVFMEKEEK ERLLEHLRTK NVAVRSFREG DATA SEQUENCE VRITIGKREE NDMILRELEV FK 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 14 Y HA 0.000 nan 4.550 nan 0.000 0.201 14 Y C 0.000 175.893 175.900 -0.012 0.000 1.272 14 Y CA 0.000 58.095 58.100 -0.009 0.000 1.940 14 Y CB 0.000 38.452 38.460 -0.013 0.000 1.050 15 E N 0.264 120.455 120.200 -0.013 0.000 2.444 15 E HA 0.082 4.439 4.350 0.011 0.000 0.209 15 E C 0.670 177.261 176.600 -0.015 0.000 0.806 15 E CA 0.821 57.211 56.400 -0.017 0.000 1.240 15 E CB 1.367 31.056 29.700 -0.018 0.000 1.238 15 E HN 0.582 nan 8.360 nan 0.000 0.591 16 T N 2.389 116.931 114.554 -0.019 0.000 3.467 16 T HA 0.108 4.465 4.350 0.011 0.000 0.232 16 T C 0.472 175.119 174.700 -0.088 0.000 0.876 16 T CA 0.176 62.251 62.100 -0.042 0.000 0.939 16 T CB -0.232 68.609 68.868 -0.045 0.000 1.165 16 T HN 0.137 nan 8.240 nan 0.000 0.615 17 E N 0.727 120.889 120.200 -0.063 0.000 2.489 17 E HA 0.021 4.378 4.350 0.011 0.000 0.193 17 E C 0.859 177.408 176.600 -0.084 0.000 1.057 17 E CA 0.063 56.422 56.400 -0.068 0.000 0.866 17 E CB 0.231 29.907 29.700 -0.041 0.000 0.916 17 E HN 0.137 nan 8.360 nan 0.000 0.500 18 K N 2.004 122.348 120.400 -0.093 0.000 2.244 18 K HA 0.096 4.423 4.320 0.011 0.000 0.263 18 K C -0.767 175.647 176.600 -0.309 0.000 1.103 18 K CA -0.194 56.048 56.287 -0.075 0.000 0.966 18 K CB 0.283 32.830 32.500 0.079 0.000 1.429 18 K HN -0.245 nan 8.250 nan 0.000 0.434 19 R N 3.242 123.581 120.500 -0.269 0.000 2.513 19 R HA 0.230 4.577 4.340 0.011 0.000 0.283 19 R C -1.161 175.054 176.300 -0.141 0.000 1.535 19 R CA -0.684 55.192 56.100 -0.372 0.000 1.315 19 R CB 0.757 30.874 30.300 -0.304 0.000 1.163 19 R HN 0.627 nan 8.270 nan 0.000 0.573 20 D N 0.341 120.722 120.400 -0.032 0.000 2.326 20 D HA 0.252 4.899 4.640 0.011 0.000 0.251 20 D C 0.875 177.196 176.300 0.035 0.000 1.023 20 D CA -0.587 53.423 54.000 0.017 0.000 0.966 20 D CB 1.471 42.299 40.800 0.047 0.000 1.156 20 D HN 0.031 nan 8.370 nan 0.000 0.494 21 K N -0.569 119.842 120.400 0.017 0.000 2.259 21 K HA -0.118 4.209 4.320 0.011 0.000 0.206 21 K C 0.194 176.814 176.600 0.033 0.000 1.044 21 K CA 1.172 57.469 56.287 0.017 0.000 0.931 21 K CB -0.126 32.378 32.500 0.007 0.000 0.726 21 K HN 0.274 nan 8.250 nan 0.000 0.467 22 T N 0.183 114.766 114.554 0.049 0.000 3.068 22 T HA 0.147 4.504 4.350 0.011 0.000 0.364 22 T C -1.639 173.119 174.700 0.096 0.000 1.161 22 T CA -0.579 61.550 62.100 0.047 0.000 1.155 22 T CB 0.320 69.192 68.868 0.006 0.000 1.060 22 T HN 0.032 nan 8.240 nan 0.000 0.513 23 Y N 3.654 123.933 120.300 -0.035 0.000 2.417 23 Y HA 0.543 5.100 4.550 0.012 0.000 0.336 23 Y C -0.243 175.636 175.900 -0.035 0.000 0.961 23 Y CA -1.398 56.681 58.100 -0.034 0.000 1.215 23 Y CB 0.537 38.981 38.460 -0.027 0.000 1.120 23 Y HN 0.547 nan 8.280 nan 0.000 0.499 24 L N 5.977 126.963 121.223 -0.396 0.000 3.083 24 L HA 0.442 4.788 4.340 0.011 0.000 0.286 24 L C 0.859 177.462 176.870 -0.446 0.000 1.307 24 L CA 0.070 54.717 54.840 -0.322 0.000 0.897 24 L CB 0.464 42.414 42.059 -0.182 0.000 1.306 24 L HN 0.747 nan 8.230 nan 0.000 0.569 25 A N -0.223 122.093 122.820 -0.840 0.000 2.431 25 A HA 0.445 4.772 4.320 0.011 0.000 0.239 25 A C 1.129 178.515 177.584 -0.331 0.000 1.230 25 A CA 0.161 51.832 52.037 -0.610 0.000 0.928 25 A CB 0.347 18.916 19.000 -0.718 0.000 1.006 25 A HN 0.417 nan 8.150 nan 0.000 0.520 26 L N -0.700 120.387 121.223 -0.227 0.000 3.168 26 L HA 0.276 4.623 4.340 0.011 0.000 0.277 26 L C 0.010 176.898 176.870 0.031 0.000 1.245 26 L CA -0.186 54.652 54.840 -0.003 0.000 1.035 26 L CB -0.350 41.806 42.059 0.161 0.000 1.399 26 L HN 0.459 nan 8.230 nan 0.000 0.580 27 N N 0.834 119.524 118.700 -0.017 0.000 2.693 27 N HA -0.207 4.539 4.740 0.011 0.000 0.249 27 N C -0.116 175.462 175.510 0.113 0.000 1.119 27 N CA 0.430 53.513 53.050 0.055 0.000 0.717 27 N CB -0.533 38.026 38.487 0.120 0.000 1.071 27 N HN 0.554 nan 8.380 nan 0.000 0.555 28 E N 0.589 120.843 120.200 0.089 0.000 2.374 28 E HA 0.134 4.491 4.350 0.011 0.000 0.260 28 E C 0.331 176.996 176.600 0.109 0.000 1.101 28 E CA -0.587 55.884 56.400 0.119 0.000 0.907 28 E CB 0.525 30.302 29.700 0.128 0.000 1.014 28 E HN 0.147 nan 8.360 nan 0.000 0.427 29 N N 2.227 121.018 118.700 0.152 0.000 2.518 29 N HA 0.029 4.776 4.740 0.011 0.000 0.266 29 N C -1.597 173.939 175.510 0.044 0.000 1.196 29 N CA -1.352 51.797 53.050 0.166 0.000 0.947 29 N CB 0.882 39.536 38.487 0.278 0.000 1.098 29 N HN 0.286 nan 8.380 nan 0.000 0.450 30 P HA 0.018 nan 4.420 nan 0.000 0.229 30 P C -0.558 176.367 177.300 -0.625 0.000 1.160 30 P CA 0.942 63.765 63.100 -0.462 0.000 0.777 30 P CB 0.142 31.403 31.700 -0.731 0.000 0.814 31 F N 1.477 121.484 119.950 0.096 0.000 2.546 31 F HA 0.511 5.044 4.527 0.010 0.000 0.320 31 F C -2.029 173.848 175.800 0.128 0.000 1.076 31 F CA -3.181 54.863 58.000 0.074 0.000 0.928 31 F CB 0.751 39.764 39.000 0.023 0.000 1.189 31 F HN -0.286 nan 8.300 nan 0.000 0.465 32 P HA 0.025 nan 4.420 nan 0.000 0.272 32 P C -0.571 176.928 177.300 0.331 0.000 1.240 32 P CA -0.203 63.057 63.100 0.266 0.000 0.791 32 P CB 0.745 32.561 31.700 0.194 0.000 0.978 33 F N 2.419 122.497 119.950 0.213 0.000 2.607 33 F HA 0.140 4.673 4.527 0.010 0.000 0.374 33 F C -1.717 174.230 175.800 0.246 0.000 1.104 33 F CA -1.828 56.341 58.000 0.283 0.000 1.296 33 F CB -0.747 38.403 39.000 0.250 0.000 1.085 33 F HN 0.211 nan 8.300 nan 0.000 0.584 34 P HA -0.104 nan 4.420 nan 0.000 0.253 34 P C 0.412 177.613 177.300 -0.166 0.000 1.159 34 P CA 0.631 63.532 63.100 -0.333 0.000 0.779 34 P CB 0.410 31.800 31.700 -0.517 0.000 0.745 35 E N 3.750 123.929 120.200 -0.035 0.000 2.082 35 E HA -0.305 4.052 4.350 0.011 0.000 0.215 35 E C 1.247 177.866 176.600 0.033 0.000 1.048 35 E CA 2.184 58.607 56.400 0.039 0.000 0.869 35 E CB -0.382 29.325 29.700 0.011 0.000 0.773 35 E HN 0.484 nan 8.360 nan 0.000 0.466 36 D N -0.146 120.231 120.400 -0.038 0.000 2.133 36 D HA -0.199 4.447 4.640 0.011 0.000 0.195 36 D C 2.103 178.392 176.300 -0.019 0.000 0.997 36 D CA 1.305 55.278 54.000 -0.045 0.000 0.840 36 D CB -0.246 40.490 40.800 -0.105 0.000 0.947 36 D HN 0.301 nan 8.370 nan 0.000 0.452 37 L N 0.889 122.077 121.223 -0.058 0.000 2.265 37 L HA -0.114 4.233 4.340 0.011 0.000 0.215 37 L C 2.528 179.571 176.870 0.287 0.000 1.117 37 L CA 0.274 55.138 54.840 0.039 0.000 0.782 37 L CB -0.221 41.762 42.059 -0.125 0.000 0.914 37 L HN -0.063 nan 8.230 nan 0.000 0.441 38 V N -0.624 119.498 119.914 0.347 0.000 2.379 38 V HA -0.226 3.901 4.120 0.011 0.000 0.245 38 V C 1.819 178.072 176.094 0.265 0.000 1.044 38 V CA 1.607 64.184 62.300 0.462 0.000 1.036 38 V CB -0.385 31.724 31.823 0.477 0.000 0.664 38 V HN 0.439 nan 8.190 nan 0.000 0.453 39 D N -0.261 120.239 120.400 0.167 0.000 2.378 39 D HA -0.128 4.519 4.640 0.011 0.000 0.227 39 D C 1.956 178.313 176.300 0.096 0.000 1.012 39 D CA 0.796 54.866 54.000 0.118 0.000 0.905 39 D CB 0.321 41.156 40.800 0.058 0.000 0.895 39 D HN 0.502 nan 8.370 nan 0.000 0.532 40 E N 0.696 120.941 120.200 0.076 0.000 2.251 40 E HA -0.089 4.267 4.350 0.011 0.000 0.194 40 E C 2.042 178.618 176.600 -0.040 0.000 0.964 40 E CA 0.223 56.644 56.400 0.035 0.000 0.868 40 E CB -0.023 29.711 29.700 0.057 0.000 0.828 40 E HN 0.103 nan 8.360 nan 0.000 0.481 41 V N -0.719 119.114 119.914 -0.135 0.000 2.548 41 V HA -0.021 4.106 4.120 0.011 0.000 0.249 41 V C 1.643 177.490 176.094 -0.411 0.000 1.055 41 V CA 1.448 63.493 62.300 -0.425 0.000 1.065 41 V CB -0.737 30.482 31.823 -1.007 0.000 0.681 41 V HN 0.188 nan 8.190 nan 0.000 0.462 42 F N -0.105 119.725 119.950 -0.200 0.000 2.797 42 F HA 0.376 4.910 4.527 0.011 0.000 0.302 42 F C 2.419 178.179 175.800 -0.067 0.000 1.130 42 F CA 0.323 58.254 58.000 -0.114 0.000 1.387 42 F CB 0.021 38.982 39.000 -0.064 0.000 1.107 42 F HN 0.034 nan 8.300 nan 0.000 0.577 43 R N 0.855 121.391 120.500 0.060 0.000 2.128 43 R HA 0.109 4.456 4.340 0.011 0.000 0.211 43 R C 1.367 177.670 176.300 0.005 0.000 1.067 43 R CA 0.686 56.811 56.100 0.042 0.000 1.010 43 R CB 0.137 30.456 30.300 0.032 0.000 0.922 43 R HN 0.233 nan 8.270 nan 0.000 0.457 44 R N 0.554 121.029 120.500 -0.042 0.000 2.515 44 R HA 0.215 4.562 4.340 0.011 0.000 0.294 44 R C 0.365 176.629 176.300 -0.061 0.000 1.021 44 R CA -0.179 55.894 56.100 -0.046 0.000 1.081 44 R CB -0.103 30.160 30.300 -0.062 0.000 1.263 44 R HN 0.008 nan 8.270 nan 0.000 0.557 45 L N 2.962 124.143 121.223 -0.070 0.000 2.385 45 L HA 0.191 4.538 4.340 0.011 0.000 0.285 45 L C -0.302 176.598 176.870 0.049 0.000 1.125 45 L CA -0.334 54.481 54.840 -0.042 0.000 0.890 45 L CB 0.361 42.314 42.059 -0.176 0.000 1.251 45 L HN 0.078 nan 8.230 nan 0.000 0.445 46 N N 2.466 121.221 118.700 0.093 0.000 2.431 46 N HA -0.070 4.676 4.740 0.011 0.000 0.265 46 N C 0.924 176.389 175.510 -0.074 0.000 1.184 46 N CA 0.461 53.510 53.050 -0.002 0.000 0.943 46 N CB 1.583 40.054 38.487 -0.026 0.000 1.080 46 N HN 0.707 nan 8.380 nan 0.000 0.477 47 S N 2.931 118.602 115.700 -0.049 0.000 2.399 47 S HA -0.183 4.294 4.470 0.011 0.000 0.231 47 S C 1.206 175.735 174.600 -0.119 0.000 1.022 47 S CA 1.423 59.584 58.200 -0.065 0.000 0.983 47 S CB -0.128 63.055 63.200 -0.027 0.000 0.803 47 S HN 0.699 nan 8.310 nan 0.000 0.480 48 D N 0.125 120.454 120.400 -0.118 0.000 2.348 48 D HA 0.185 4.832 4.640 0.011 0.000 0.216 48 D C 1.744 177.927 176.300 -0.195 0.000 0.970 48 D CA 0.840 54.764 54.000 -0.127 0.000 0.889 48 D CB -0.161 40.587 40.800 -0.087 0.000 0.912 48 D HN 0.478 nan 8.370 nan 0.000 0.524 49 A N -0.190 122.439 122.820 -0.318 0.000 1.898 49 A HA 0.002 4.329 4.320 0.011 0.000 0.214 49 A C 2.186 179.480 177.584 -0.484 0.000 1.183 49 A CA 0.439 52.181 52.037 -0.493 0.000 0.622 49 A CB -0.598 17.778 19.000 -1.041 0.000 0.824 49 A HN 0.302 nan 8.150 nan 0.000 0.444 50 L N 0.203 121.166 121.223 -0.434 0.000 2.089 50 L HA -0.291 4.056 4.340 0.011 0.000 0.213 50 L C 2.692 179.409 176.870 -0.255 0.000 1.079 50 L CA 2.089 56.752 54.840 -0.294 0.000 0.758 50 L CB -0.739 41.216 42.059 -0.173 0.000 0.891 50 L HN 0.601 nan 8.230 nan 0.000 0.433 51 R N 1.240 121.605 120.500 -0.225 0.000 2.280 51 R HA 0.036 4.383 4.340 0.011 0.000 0.207 51 R C 0.960 177.098 176.300 -0.270 0.000 1.043 51 R CA 0.465 56.438 56.100 -0.211 0.000 1.006 51 R CB -0.603 29.608 30.300 -0.148 0.000 0.885 51 R HN 0.483 nan 8.270 nan 0.000 0.467 52 I N -3.329 117.072 120.570 -0.282 0.000 2.982 52 I HA 0.380 4.557 4.170 0.011 0.000 0.312 52 I C -0.979 174.906 176.117 -0.387 0.000 1.041 52 I CA -1.699 59.433 61.300 -0.280 0.000 1.053 52 I CB 1.163 39.080 38.000 -0.139 0.000 1.248 52 I HN -0.247 nan 8.210 nan 0.000 0.471 53 Y N 3.111 123.245 120.300 -0.277 0.000 2.627 53 Y HA 0.236 4.793 4.550 0.011 0.000 0.347 53 Y C -0.125 175.594 175.900 -0.302 0.000 1.099 53 Y CA 0.123 57.905 58.100 -0.530 0.000 1.408 53 Y CB -0.486 37.357 38.460 -1.028 0.000 1.247 53 Y HN 0.393 nan 8.280 nan 0.000 0.506 54 Y N 3.133 123.344 120.300 -0.147 0.000 2.597 54 Y HA -0.042 4.514 4.550 0.011 0.000 0.336 54 Y C 0.599 176.602 175.900 0.172 0.000 1.216 54 Y CA -0.596 57.507 58.100 0.004 0.000 1.463 54 Y CB 0.270 38.764 38.460 0.056 0.000 1.303 54 Y HN 0.515 nan 8.280 nan 0.000 0.576 55 D N 3.781 123.990 120.400 -0.319 0.000 2.493 55 D HA -0.042 4.605 4.640 0.011 0.000 0.240 55 D C 0.977 177.288 176.300 0.017 0.000 1.142 55 D CA 0.527 54.464 54.000 -0.104 0.000 0.872 55 D CB 0.960 41.610 40.800 -0.249 0.000 1.173 55 D HN 0.719 nan 8.370 nan 0.000 0.467 56 S N 3.964 119.743 115.700 0.132 0.000 2.555 56 S HA -0.143 4.334 4.470 0.011 0.000 0.267 56 S C -1.743 172.897 174.600 0.066 0.000 1.109 56 S CA 0.494 58.750 58.200 0.093 0.000 1.578 56 S CB -1.395 61.784 63.200 -0.034 0.000 1.234 56 S HN 0.486 nan 8.310 nan 0.000 0.413 57 P HA 0.382 nan 4.420 nan 0.000 0.277 57 P C -0.803 176.494 177.300 -0.005 0.000 1.240 57 P CA -0.280 62.844 63.100 0.041 0.000 0.798 57 P CB 0.360 32.092 31.700 0.053 0.000 0.979 58 D N 0.450 120.855 120.400 0.009 0.000 2.302 58 D HA 0.001 4.648 4.640 0.011 0.000 0.248 58 D C 1.184 177.473 176.300 -0.018 0.000 1.094 58 D CA -0.098 53.893 54.000 -0.016 0.000 0.897 58 D CB 0.708 41.557 40.800 0.082 0.000 1.200 58 D HN 0.436 nan 8.370 nan 0.000 0.429 59 E N 1.840 122.021 120.200 -0.032 0.000 2.110 59 E HA -0.239 4.118 4.350 0.011 0.000 0.193 59 E C 0.695 177.290 176.600 -0.008 0.000 0.988 59 E CA 1.362 57.751 56.400 -0.018 0.000 0.804 59 E CB 0.282 29.971 29.700 -0.019 0.000 0.745 59 E HN 0.425 nan 8.360 nan 0.000 0.458 60 E N 0.672 120.872 120.200 0.000 0.000 2.051 60 E HA -0.111 4.246 4.350 0.011 0.000 0.189 60 E C 1.962 178.548 176.600 -0.023 0.000 0.979 60 E CA 0.830 57.228 56.400 -0.004 0.000 0.803 60 E CB -0.391 29.314 29.700 0.008 0.000 0.761 60 E HN 0.230 nan 8.360 nan 0.000 0.451 61 L N 1.687 122.895 121.223 -0.025 0.000 1.971 61 L HA -0.155 4.192 4.340 0.011 0.000 0.215 61 L C 2.134 178.968 176.870 -0.060 0.000 1.072 61 L CA 1.869 56.673 54.840 -0.060 0.000 0.758 61 L CB -0.629 41.396 42.059 -0.056 0.000 0.889 61 L HN 0.356 nan 8.230 nan 0.000 0.433 62 I N -3.496 117.054 120.570 -0.034 0.000 2.916 62 I HA -0.115 4.062 4.170 0.011 0.000 0.267 62 I C 2.007 178.106 176.117 -0.030 0.000 1.263 62 I CA 1.101 62.383 61.300 -0.030 0.000 1.471 62 I CB -0.556 37.444 38.000 0.000 0.000 1.089 62 I HN 0.419 nan 8.210 nan 0.000 0.468 63 E N 1.509 121.694 120.200 -0.026 0.000 2.051 63 E HA -0.152 4.205 4.350 0.011 0.000 0.189 63 E C 1.942 178.530 176.600 -0.020 0.000 0.979 63 E CA 0.760 57.149 56.400 -0.018 0.000 0.803 63 E CB 0.181 29.873 29.700 -0.012 0.000 0.761 63 E HN 0.331 nan 8.360 nan 0.000 0.451 64 K N 0.918 121.299 120.400 -0.032 0.000 2.026 64 K HA -0.114 4.213 4.320 0.011 0.000 0.208 64 K C 1.965 178.554 176.600 -0.019 0.000 1.048 64 K CA 0.969 57.239 56.287 -0.028 0.000 0.929 64 K CB -0.298 32.167 32.500 -0.058 0.000 0.713 64 K HN 0.107 nan 8.250 nan 0.000 0.439 65 I N 0.725 121.249 120.570 -0.078 0.000 2.113 65 I HA -0.336 3.841 4.170 0.011 0.000 0.242 65 I C 1.989 178.098 176.117 -0.013 0.000 1.064 65 I CA 1.275 62.495 61.300 -0.132 0.000 1.320 65 I CB -0.863 36.970 38.000 -0.278 0.000 1.028 65 I HN 0.131 nan 8.210 nan 0.000 0.406 66 L N 0.788 121.997 121.223 -0.024 0.000 1.990 66 L HA -0.270 4.076 4.340 0.011 0.000 0.213 66 L C 2.935 179.812 176.870 0.011 0.000 1.072 66 L CA 2.284 57.112 54.840 -0.019 0.000 0.755 66 L CB -1.681 40.361 42.059 -0.029 0.000 0.889 66 L HN 0.360 nan 8.230 nan 0.000 0.432 67 S N -1.050 114.669 115.700 0.031 0.000 2.369 67 S HA -0.331 4.146 4.470 0.011 0.000 0.225 67 S C 2.109 176.768 174.600 0.099 0.000 1.043 67 S CA 1.935 60.168 58.200 0.055 0.000 1.074 67 S CB -0.602 62.635 63.200 0.061 0.000 0.962 67 S HN 0.436 nan 8.310 nan 0.000 0.433 68 Y N 1.466 121.759 120.300 -0.011 0.000 2.053 68 Y HA -0.126 4.434 4.550 0.017 0.000 0.277 68 Y C 2.111 178.023 175.900 0.020 0.000 1.159 68 Y CA 1.921 60.033 58.100 0.020 0.000 1.125 68 Y CB -0.904 37.554 38.460 -0.004 0.000 0.969 68 Y HN 0.292 nan 8.280 nan 0.000 0.492 69 L N 0.771 122.026 121.223 0.053 0.000 2.189 69 L HA -0.220 4.126 4.340 0.011 0.000 0.214 69 L C 0.431 177.249 176.870 -0.087 0.000 1.097 69 L CA 2.021 56.827 54.840 -0.056 0.000 0.764 69 L CB -1.174 40.871 42.059 -0.024 0.000 0.900 69 L HN 0.310 nan 8.230 nan 0.000 0.436 70 D N 0.099 120.468 120.400 -0.050 0.000 3.400 70 D HA -0.157 4.489 4.640 0.011 0.000 0.226 70 D C 0.148 176.438 176.300 -0.017 0.000 1.152 70 D CA 1.041 55.024 54.000 -0.029 0.000 1.008 70 D CB -0.257 40.524 40.800 -0.031 0.000 0.866 70 D HN 0.548 nan 8.370 nan 0.000 0.402 71 T N -0.543 113.988 114.554 -0.037 0.000 2.681 71 T HA 0.637 4.994 4.350 0.011 0.000 0.296 71 T C 0.582 175.285 174.700 0.004 0.000 1.157 71 T CA -0.015 62.077 62.100 -0.014 0.000 1.025 71 T CB 1.576 70.293 68.868 -0.251 0.000 1.441 71 T HN -0.036 nan 8.240 nan 0.000 0.504 72 D N -0.459 120.017 120.400 0.127 0.000 2.482 72 D HA 0.109 4.756 4.640 0.011 0.000 0.251 72 D C 1.388 177.786 176.300 0.164 0.000 1.073 72 D CA 0.051 54.137 54.000 0.143 0.000 0.892 72 D CB -0.395 40.515 40.800 0.184 0.000 1.202 72 D HN 0.487 nan 8.370 nan 0.000 0.496 73 F N 0.968 120.938 119.950 0.034 0.000 2.473 73 F HA 0.376 4.908 4.527 0.009 0.000 0.294 73 F C 0.632 176.458 175.800 0.044 0.000 1.103 73 F CA -0.756 57.267 58.000 0.037 0.000 1.442 73 F CB -0.866 38.158 39.000 0.040 0.000 1.097 73 F HN -0.226 nan 8.300 nan 0.000 0.547 74 L N 2.329 123.170 121.223 -0.637 0.000 2.416 74 L HA 0.349 4.695 4.340 0.011 0.000 0.272 74 L C 0.503 177.283 176.870 -0.151 0.000 1.161 74 L CA -0.338 54.265 54.840 -0.395 0.000 0.845 74 L CB 0.838 42.605 42.059 -0.486 0.000 1.119 74 L HN 0.388 nan 8.230 nan 0.000 0.464 75 S N 0.678 116.340 115.700 -0.064 0.000 2.667 75 S HA 0.322 4.798 4.470 0.011 0.000 0.292 75 S C 0.430 175.028 174.600 -0.003 0.000 1.126 75 S CA -0.969 57.218 58.200 -0.021 0.000 0.881 75 S CB 1.726 64.930 63.200 0.008 0.000 1.132 75 S HN 0.707 nan 8.310 nan 0.000 0.492 76 K N 0.618 121.021 120.400 0.004 0.000 2.444 76 K HA -0.183 4.144 4.320 0.011 0.000 0.200 76 K C 0.653 177.271 176.600 0.029 0.000 1.045 76 K CA 2.102 58.396 56.287 0.013 0.000 0.934 76 K CB -0.859 31.646 32.500 0.009 0.000 0.756 76 K HN 0.617 nan 8.250 nan 0.000 0.477 77 N N 0.214 118.936 118.700 0.036 0.000 2.325 77 N HA 0.044 4.790 4.740 0.011 0.000 0.182 77 N C 0.388 175.945 175.510 0.079 0.000 1.088 77 N CA 0.172 53.254 53.050 0.053 0.000 0.879 77 N CB 0.319 38.836 38.487 0.050 0.000 0.983 77 N HN 0.360 nan 8.380 nan 0.000 0.471 78 N N -0.112 118.632 118.700 0.073 0.000 2.336 78 N HA 0.075 4.822 4.740 0.011 0.000 0.189 78 N C -0.756 174.824 175.510 0.116 0.000 1.113 78 N CA 0.044 53.154 53.050 0.101 0.000 0.858 78 N CB 0.893 39.419 38.487 0.065 0.000 0.970 78 N HN -0.074 nan 8.380 nan 0.000 0.471 79 V N -0.221 119.753 119.914 0.100 0.000 2.769 79 V HA 0.569 4.696 4.120 0.011 0.000 0.312 79 V C -0.126 176.049 176.094 0.134 0.000 1.061 79 V CA -0.718 61.656 62.300 0.123 0.000 0.931 79 V CB 1.852 33.731 31.823 0.093 0.000 1.010 79 V HN -0.082 nan 8.190 nan 0.000 0.433 80 S N 1.186 116.987 115.700 0.168 0.000 2.625 80 S HA 0.840 5.316 4.470 0.011 0.000 0.271 80 S C -1.092 173.654 174.600 0.243 0.000 1.161 80 S CA -0.081 58.240 58.200 0.202 0.000 0.820 80 S CB 2.010 65.373 63.200 0.272 0.000 1.137 80 S HN 1.422 nan 8.310 nan 0.000 0.470 81 V N -0.059 120.020 119.914 0.275 0.000 3.113 81 V HA 1.105 5.231 4.120 0.011 0.000 0.316 81 V C 0.126 176.409 176.094 0.316 0.000 1.125 81 V CA 0.033 62.499 62.300 0.277 0.000 1.026 81 V CB 1.180 33.126 31.823 0.204 0.000 1.080 81 V HN 1.287 nan 8.190 nan 0.000 0.444 82 G N 0.366 109.322 108.800 0.261 0.000 2.692 82 G HA2 0.380 4.347 3.960 0.011 0.000 0.291 82 G HA3 0.380 4.347 3.960 0.011 0.000 0.291 82 G C -1.167 173.825 174.900 0.153 0.000 1.423 82 G CA -0.738 44.505 45.100 0.238 0.000 0.843 82 G HN 1.085 nan 8.290 nan 0.000 0.486 83 N N 0.480 119.240 118.700 0.099 0.000 3.027 83 N HA 0.453 5.200 4.740 0.011 0.000 0.309 83 N C 0.716 176.268 175.510 0.070 0.000 1.222 83 N CA 1.376 54.462 53.050 0.060 0.000 1.187 83 N CB -0.604 37.889 38.487 0.010 0.000 1.458 83 N HN 1.529 nan 8.380 nan 0.000 0.535 84 G N 0.216 109.080 108.800 0.106 0.000 2.712 84 G HA2 -0.053 3.914 3.960 0.011 0.000 0.686 84 G HA3 -0.053 3.914 3.960 0.011 0.000 0.686 84 G C 0.734 175.712 174.900 0.130 0.000 1.321 84 G CA -0.366 44.804 45.100 0.117 0.000 0.813 84 G HN 0.676 nan 8.290 nan 0.000 0.599 85 A N 0.065 122.955 122.820 0.116 0.000 2.032 85 A HA -0.058 4.268 4.320 0.011 0.000 0.221 85 A C 2.088 179.782 177.584 0.183 0.000 1.165 85 A CA 2.611 54.714 52.037 0.111 0.000 0.645 85 A CB -0.403 18.616 19.000 0.033 0.000 0.807 85 A HN 0.808 nan 8.150 nan 0.000 0.453 86 D N -0.566 119.958 120.400 0.207 0.000 2.092 86 D HA -0.186 4.460 4.640 0.011 0.000 0.193 86 D C 1.875 178.279 176.300 0.173 0.000 0.994 86 D CA 1.595 55.772 54.000 0.296 0.000 0.828 86 D CB -0.441 40.547 40.800 0.313 0.000 0.963 86 D HN 0.714 nan 8.370 nan 0.000 0.450 87 E N 0.101 120.350 120.200 0.083 0.000 2.209 87 E HA -0.169 4.188 4.350 0.011 0.000 0.196 87 E C 2.046 178.784 176.600 0.230 0.000 0.993 87 E CA 0.557 56.990 56.400 0.055 0.000 0.819 87 E CB 0.097 29.802 29.700 0.008 0.000 0.745 87 E HN 0.174 nan 8.360 nan 0.000 0.477 88 I N 1.190 121.919 120.570 0.266 0.000 2.252 88 I HA -0.262 3.915 4.170 0.011 0.000 0.245 88 I C 2.356 178.705 176.117 0.387 0.000 1.102 88 I CA 0.835 62.329 61.300 0.323 0.000 1.385 88 I CB -1.033 37.094 38.000 0.211 0.000 1.064 88 I HN 0.218 nan 8.210 nan 0.000 0.414 89 I N 0.201 121.002 120.570 0.384 0.000 2.163 89 I HA -0.310 3.867 4.170 0.011 0.000 0.240 89 I C 2.658 178.986 176.117 0.352 0.000 1.081 89 I CA 1.485 63.038 61.300 0.422 0.000 1.353 89 I CB -1.491 36.748 38.000 0.400 0.000 1.054 89 I HN 0.160 nan 8.210 nan 0.000 0.407 90 Y N 2.375 122.732 120.300 0.095 0.000 2.014 90 Y HA -0.320 4.236 4.550 0.011 0.000 0.272 90 Y C 2.750 178.702 175.900 0.087 0.000 1.164 90 Y CA 3.122 61.191 58.100 -0.051 0.000 1.114 90 Y CB -0.609 37.679 38.460 -0.286 0.000 0.961 90 Y HN 0.073 nan 8.280 nan 0.000 0.489 91 V N -1.705 118.459 119.914 0.416 0.000 2.490 91 V HA -0.321 3.805 4.120 0.011 0.000 0.250 91 V C 2.245 178.525 176.094 0.310 0.000 1.061 91 V CA 2.131 64.620 62.300 0.316 0.000 1.064 91 V CB -1.073 30.909 31.823 0.264 0.000 0.670 91 V HN 0.542 nan 8.190 nan 0.000 0.461 92 M N -0.148 119.709 119.600 0.427 0.000 2.149 92 M HA -0.067 4.419 4.480 0.011 0.000 0.261 92 M C 2.149 178.780 176.300 0.551 0.000 1.064 92 M CA 2.087 57.710 55.300 0.538 0.000 1.102 92 M CB -0.298 32.686 32.600 0.640 0.000 1.369 92 M HN 0.303 nan 8.290 nan 0.000 0.408 93 M N -1.003 118.859 119.600 0.437 0.000 2.630 93 M HA -0.101 4.386 4.480 0.011 0.000 0.254 93 M C 1.394 177.824 176.300 0.216 0.000 1.092 93 M CA 0.862 56.370 55.300 0.346 0.000 1.087 93 M CB -0.258 32.460 32.600 0.196 0.000 1.453 93 M HN 0.307 nan 8.290 nan 0.000 0.509 94 L N -0.684 120.639 121.223 0.167 0.000 2.416 94 L HA 0.048 4.395 4.340 0.011 0.000 0.216 94 L C 2.267 179.163 176.870 0.044 0.000 1.098 94 L CA 0.318 55.208 54.840 0.083 0.000 0.840 94 L CB -0.103 41.993 42.059 0.062 0.000 0.981 94 L HN 0.356 nan 8.230 nan 0.000 0.462 95 M N -1.228 118.391 119.600 0.032 0.000 2.394 95 M HA 0.089 4.576 4.480 0.011 0.000 0.266 95 M C 0.111 176.191 176.300 -0.366 0.000 1.098 95 M CA 1.016 56.177 55.300 -0.231 0.000 1.149 95 M CB 0.140 32.477 32.600 -0.440 0.000 1.369 95 M HN -0.053 nan 8.290 nan 0.000 0.450 96 F N 0.335 120.306 119.950 0.034 0.000 2.450 96 F HA 0.220 4.754 4.527 0.012 0.000 0.328 96 F C 1.204 177.028 175.800 0.039 0.000 1.068 96 F CA -1.030 56.985 58.000 0.026 0.000 1.007 96 F CB 0.437 39.440 39.000 0.006 0.000 1.251 96 F HN -0.137 nan 8.300 nan 0.000 0.492 97 D N -0.049 120.488 120.400 0.228 0.000 2.117 97 D HA -0.071 4.575 4.640 0.011 0.000 0.198 97 D C 0.561 176.941 176.300 0.132 0.000 0.982 97 D CA 1.469 55.551 54.000 0.137 0.000 0.828 97 D CB 0.185 41.047 40.800 0.102 0.000 0.967 97 D HN 0.311 nan 8.370 nan 0.000 0.464 98 R N -0.396 120.189 120.500 0.140 0.000 2.584 98 R HA 0.364 4.711 4.340 0.011 0.000 0.276 98 R C -1.467 174.872 176.300 0.066 0.000 1.046 98 R CA -0.387 55.768 56.100 0.092 0.000 0.906 98 R CB 1.635 31.954 30.300 0.032 0.000 1.215 98 R HN -0.183 nan 8.270 nan 0.000 0.449 99 S N 1.942 117.696 115.700 0.092 0.000 2.525 99 S HA 0.547 5.023 4.470 0.011 0.000 0.290 99 S C -0.936 173.572 174.600 -0.153 0.000 1.152 99 S CA -0.611 57.647 58.200 0.097 0.000 1.072 99 S CB 1.846 65.281 63.200 0.392 0.000 1.027 99 S HN 0.334 nan 8.310 nan 0.000 0.500 100 V N 4.494 124.269 119.914 -0.232 0.000 2.482 100 V HA 0.607 4.733 4.120 0.011 0.000 0.295 100 V C -1.046 174.666 176.094 -0.637 0.000 1.026 100 V CA -0.754 61.234 62.300 -0.519 0.000 0.856 100 V CB 0.471 32.077 31.823 -0.361 0.000 1.001 100 V HN 0.817 nan 8.190 nan 0.000 0.424 101 F N 2.138 121.787 119.950 -0.502 0.000 2.611 101 F HA 0.903 5.436 4.527 0.010 0.000 0.324 101 F C -1.095 174.274 175.800 -0.718 0.000 1.061 101 F CA -1.877 55.745 58.000 -0.629 0.000 0.954 101 F CB 1.428 40.308 39.000 -0.200 0.000 1.301 101 F HN 0.244 nan 8.300 nan 0.000 0.482 102 F N 1.870 122.042 119.950 0.370 0.000 2.434 102 F HA 0.502 5.037 4.527 0.012 0.000 0.355 102 F C -2.632 173.345 175.800 0.295 0.000 1.115 102 F CA -2.709 55.454 58.000 0.271 0.000 1.010 102 F CB 1.146 40.254 39.000 0.181 0.000 1.234 102 F HN 0.175 nan 8.300 nan 0.000 0.439 103 P HA 0.124 nan 4.420 nan 0.000 0.271 103 P C -2.613 174.825 177.300 0.231 0.000 1.218 103 P CA -1.486 61.787 63.100 0.288 0.000 0.780 103 P CB 0.601 32.451 31.700 0.250 0.000 0.901 104 P HA 0.088 nan 4.420 nan 0.000 0.271 104 P C -0.154 177.216 177.300 0.117 0.000 1.233 104 P CA 0.610 63.753 63.100 0.072 0.000 0.764 104 P CB 0.510 32.145 31.700 -0.108 0.000 0.825 105 T N 2.494 117.136 114.554 0.147 0.000 2.654 105 T HA 0.252 4.609 4.350 0.011 0.000 0.289 105 T C -1.274 173.486 174.700 0.099 0.000 1.062 105 T CA -0.559 61.666 62.100 0.208 0.000 1.041 105 T CB 0.326 69.433 68.868 0.397 0.000 1.417 105 T HN 0.156 nan 8.240 nan 0.000 0.510 106 Y N 2.369 122.561 120.300 -0.180 0.000 2.650 106 Y HA 0.225 4.783 4.550 0.013 0.000 0.331 106 Y C 1.828 177.427 175.900 -0.501 0.000 1.165 106 Y CA 0.122 57.930 58.100 -0.486 0.000 1.473 106 Y CB 0.358 38.193 38.460 -1.041 0.000 1.224 106 Y HN 0.679 nan 8.280 nan 0.000 0.533 107 S N 2.433 117.838 115.700 -0.491 0.000 2.400 107 S HA -0.218 4.259 4.470 0.011 0.000 0.232 107 S C 1.856 175.929 174.600 -0.879 0.000 1.025 107 S CA 1.420 59.305 58.200 -0.525 0.000 0.993 107 S CB -1.104 61.910 63.200 -0.310 0.000 0.808 107 S HN 0.780 nan 8.310 nan 0.000 0.478 108 C N 0.693 119.062 119.300 -1.552 0.000 2.491 108 C HA 0.191 4.657 4.460 0.011 0.000 0.277 108 C C 2.017 176.271 174.990 -1.225 0.000 1.455 108 C CA -0.277 57.797 59.018 -1.573 0.000 1.758 108 C CB -2.053 24.581 27.740 -1.843 0.000 1.745 108 C HN 0.586 nan 8.230 nan 0.000 0.558 109 Y N 1.046 120.719 120.300 -1.044 0.000 2.220 109 Y HA -0.091 4.465 4.550 0.010 0.000 0.291 109 Y C 2.664 177.944 175.900 -1.032 0.000 1.129 109 Y CA 1.226 58.669 58.100 -1.094 0.000 1.161 109 Y CB -0.733 36.778 38.460 -1.581 0.000 0.997 109 Y HN 0.313 nan 8.280 nan 0.000 0.522 110 R N -0.108 119.970 120.500 -0.703 0.000 2.093 110 R HA -0.077 4.270 4.340 0.011 0.000 0.224 110 R C 1.809 177.856 176.300 -0.421 0.000 1.101 110 R CA 0.905 56.740 56.100 -0.440 0.000 0.979 110 R CB -0.117 30.060 30.300 -0.206 0.000 0.877 110 R HN 0.138 nan 8.270 nan 0.000 0.441 111 I N 0.699 120.998 120.570 -0.451 0.000 2.202 111 I HA -0.220 3.957 4.170 0.011 0.000 0.242 111 I C 1.951 177.961 176.117 -0.178 0.000 1.091 111 I CA 1.326 62.416 61.300 -0.350 0.000 1.368 111 I CB -1.174 36.540 38.000 -0.477 0.000 1.058 111 I HN 0.103 nan 8.210 nan 0.000 0.410 112 F N 1.343 121.152 119.950 -0.237 0.000 2.206 112 F HA 0.014 4.548 4.527 0.011 0.000 0.298 112 F C 2.642 178.273 175.800 -0.281 0.000 1.090 112 F CA 0.580 58.442 58.000 -0.231 0.000 1.323 112 F CB -1.577 37.308 39.000 -0.191 0.000 1.028 112 F HN 0.016 nan 8.300 nan 0.000 0.492 113 A N 0.244 123.007 122.820 -0.095 0.000 1.883 113 A HA -0.226 4.101 4.320 0.011 0.000 0.217 113 A C 2.330 179.823 177.584 -0.152 0.000 1.186 113 A CA 1.821 53.780 52.037 -0.130 0.000 0.624 113 A CB -0.654 18.208 19.000 -0.229 0.000 0.822 113 A HN 0.311 nan 8.150 nan 0.000 0.444 114 K N -0.482 119.787 120.400 -0.218 0.000 2.001 114 K HA -0.023 4.304 4.320 0.011 0.000 0.208 114 K C 2.434 179.013 176.600 -0.035 0.000 1.048 114 K CA 1.062 57.287 56.287 -0.103 0.000 0.932 114 K CB -0.418 32.022 32.500 -0.100 0.000 0.715 114 K HN 0.418 nan 8.250 nan 0.000 0.437 115 A N 1.191 123.997 122.820 -0.024 0.000 1.859 115 A HA -0.212 4.115 4.320 0.011 0.000 0.218 115 A C 2.399 179.964 177.584 -0.032 0.000 1.209 115 A CA 2.099 54.144 52.037 0.013 0.000 0.639 115 A CB -1.112 17.945 19.000 0.095 0.000 0.835 115 A HN 0.117 nan 8.150 nan 0.000 0.450 116 V N -1.014 118.811 119.914 -0.148 0.000 2.469 116 V HA 0.035 4.161 4.120 0.011 0.000 0.251 116 V C 1.968 178.031 176.094 -0.052 0.000 1.064 116 V CA 2.063 64.256 62.300 -0.179 0.000 1.066 116 V CB -0.952 30.668 31.823 -0.338 0.000 0.667 116 V HN 1.496 nan 8.190 nan 0.000 0.461 117 G N -1.046 107.742 108.800 -0.020 0.000 2.134 117 G HA2 -0.078 3.889 3.960 0.011 0.000 0.209 117 G HA3 -0.078 3.889 3.960 0.011 0.000 0.209 117 G C 0.136 175.071 174.900 0.059 0.000 0.993 117 G CA 0.154 45.271 45.100 0.028 0.000 0.669 117 G HN 1.058 nan 8.290 nan 0.000 0.519 118 A N -0.109 122.748 122.820 0.063 0.000 2.351 118 A HA 0.674 5.001 4.320 0.011 0.000 0.257 118 A C 0.667 178.368 177.584 0.196 0.000 1.087 118 A CA 0.355 52.460 52.037 0.113 0.000 0.798 118 A CB 0.530 19.602 19.000 0.121 0.000 1.033 118 A HN 0.597 nan 8.150 nan 0.000 0.488 119 K N 1.072 121.579 120.400 0.178 0.000 2.297 119 K HA 0.427 4.753 4.320 0.011 0.000 0.286 119 K C -1.087 175.652 176.600 0.230 0.000 1.053 119 K CA -0.075 56.321 56.287 0.181 0.000 0.940 119 K CB 0.137 32.685 32.500 0.081 0.000 1.019 119 K HN 0.566 nan 8.250 nan 0.000 0.475 120 F N 2.753 122.671 119.950 -0.053 0.000 2.631 120 F HA 0.677 5.210 4.527 0.011 0.000 0.328 120 F C -1.765 173.898 175.800 -0.228 0.000 1.067 120 F CA -1.534 56.359 58.000 -0.179 0.000 0.969 120 F CB 0.990 39.880 39.000 -0.183 0.000 1.332 120 F HN 0.307 nan 8.300 nan 0.000 0.490 121 L N 1.441 122.404 121.223 -0.433 0.000 2.505 121 L HA 0.466 4.813 4.340 0.011 0.000 0.266 121 L C -1.555 175.057 176.870 -0.431 0.000 0.954 121 L CA -0.381 54.192 54.840 -0.445 0.000 0.852 121 L CB 2.156 44.043 42.059 -0.287 0.000 1.282 121 L HN 0.835 nan 8.230 nan 0.000 0.403 122 E N 4.401 124.450 120.200 -0.251 0.000 2.113 122 E HA 0.432 4.788 4.350 0.011 0.000 0.273 122 E C -1.238 175.366 176.600 0.006 0.000 0.924 122 E CA -0.617 55.739 56.400 -0.074 0.000 0.764 122 E CB 2.554 32.349 29.700 0.158 0.000 1.104 122 E HN 0.268 nan 8.360 nan 0.000 0.406 123 V N 4.933 124.895 119.914 0.079 0.000 2.378 123 V HA 0.267 4.394 4.120 0.011 0.000 0.288 123 V C -2.307 173.987 176.094 0.333 0.000 1.016 123 V CA -2.394 60.037 62.300 0.217 0.000 0.840 123 V CB 1.259 33.274 31.823 0.320 0.000 0.994 123 V HN 0.557 nan 8.190 nan 0.000 0.431 124 P HA 0.107 nan 4.420 nan 0.000 0.266 124 P C -0.102 177.314 177.300 0.194 0.000 1.195 124 P CA 0.152 63.375 63.100 0.204 0.000 0.768 124 P CB 0.526 32.306 31.700 0.135 0.000 0.838 125 L N 1.984 123.325 121.223 0.197 0.000 2.464 125 L HA 0.149 4.496 4.340 0.011 0.000 0.264 125 L C 1.279 178.195 176.870 0.076 0.000 1.199 125 L CA -0.219 54.704 54.840 0.138 0.000 0.818 125 L CB -0.049 42.123 42.059 0.188 0.000 1.102 125 L HN 0.381 nan 8.230 nan 0.000 0.473 126 T N 0.452 115.031 114.554 0.042 0.000 2.649 126 T HA -0.111 4.246 4.350 0.011 0.000 0.337 126 T C 1.152 175.858 174.700 0.009 0.000 1.070 126 T CA -0.056 62.055 62.100 0.019 0.000 1.052 126 T CB 0.400 69.272 68.868 0.007 0.000 0.994 126 T HN 0.571 nan 8.240 nan 0.000 0.544 127 K N 0.018 120.416 120.400 -0.004 0.000 2.365 127 K HA -0.070 4.256 4.320 0.011 0.000 0.199 127 K C 0.440 177.013 176.600 -0.046 0.000 1.045 127 K CA 0.982 57.258 56.287 -0.019 0.000 0.962 127 K CB 0.145 32.630 32.500 -0.025 0.000 0.759 127 K HN 0.353 nan 8.250 nan 0.000 0.469 128 D N 0.811 121.185 120.400 -0.043 0.000 2.460 128 D HA 0.105 4.751 4.640 0.011 0.000 0.229 128 D C -0.091 176.149 176.300 -0.100 0.000 1.170 128 D CA 0.046 54.009 54.000 -0.062 0.000 0.827 128 D CB 0.140 40.918 40.800 -0.036 0.000 0.973 128 D HN 0.166 nan 8.370 nan 0.000 0.496 129 L N -0.372 120.776 121.223 -0.124 0.000 3.737 129 L HA -0.328 4.019 4.340 0.011 0.000 0.418 129 L C 0.248 177.119 176.870 0.001 0.000 1.216 129 L CA 0.865 55.564 54.840 -0.234 0.000 0.915 129 L CB -1.568 40.002 42.059 -0.816 0.000 1.834 129 L HN 0.076 nan 8.230 nan 0.000 0.943 130 R N 0.444 120.991 120.500 0.079 0.000 2.668 130 R HA 0.628 4.975 4.340 0.011 0.000 0.279 130 R C 0.271 176.626 176.300 0.091 0.000 0.976 130 R CA -1.147 55.046 56.100 0.156 0.000 0.978 130 R CB 1.836 32.178 30.300 0.070 0.000 1.133 130 R HN -0.001 nan 8.270 nan 0.000 0.484 131 I N 4.673 125.249 120.570 0.010 0.000 2.452 131 I HA 0.107 4.283 4.170 0.011 0.000 0.287 131 I C -1.504 174.453 176.117 -0.268 0.000 1.079 131 I CA -1.986 59.104 61.300 -0.350 0.000 1.387 131 I CB 0.172 37.841 38.000 -0.551 0.000 1.404 131 I HN 0.348 nan 8.210 nan 0.000 0.522 132 P HA 0.176 nan 4.420 nan 0.000 0.274 132 P C -0.632 176.597 177.300 -0.118 0.000 1.256 132 P CA -0.518 62.509 63.100 -0.122 0.000 0.795 132 P CB 0.882 32.554 31.700 -0.047 0.000 1.038 133 E N 0.136 120.304 120.200 -0.053 0.000 2.105 133 E HA 0.293 4.650 4.350 0.011 0.000 0.285 133 E C -0.250 176.351 176.600 0.002 0.000 1.055 133 E CA -0.663 55.717 56.400 -0.034 0.000 0.843 133 E CB 0.792 30.478 29.700 -0.024 0.000 1.067 133 E HN 0.243 nan 8.360 nan 0.000 0.398 134 V N 1.058 120.987 119.914 0.025 0.000 2.495 134 V HA 0.296 4.422 4.120 0.011 0.000 0.298 134 V C 0.045 176.160 176.094 0.034 0.000 1.031 134 V CA -1.031 61.303 62.300 0.058 0.000 0.871 134 V CB 1.654 33.564 31.823 0.145 0.000 0.988 134 V HN 0.628 nan 8.190 nan 0.000 0.432 135 N N 3.250 121.961 118.700 0.019 0.000 2.819 135 N HA 0.282 5.029 4.740 0.011 0.000 0.284 135 N C -0.322 175.192 175.510 0.008 0.000 1.196 135 N CA -0.249 52.806 53.050 0.009 0.000 1.114 135 N CB 0.370 38.859 38.487 0.003 0.000 1.437 135 N HN 0.675 nan 8.380 nan 0.000 0.518 136 V N 0.807 120.728 119.914 0.012 0.000 2.973 136 V HA 0.766 4.892 4.120 0.011 0.000 0.314 136 V C 0.998 177.093 176.094 0.002 0.000 1.066 136 V CA -0.491 61.812 62.300 0.005 0.000 1.021 136 V CB 1.687 33.515 31.823 0.009 0.000 1.076 136 V HN 0.591 nan 8.190 nan 0.000 0.462 137 G N 0.526 109.329 108.800 0.006 0.000 2.600 137 G HA2 0.437 4.403 3.960 0.011 0.000 0.293 137 G HA3 0.437 4.403 3.960 0.011 0.000 0.293 137 G C -0.966 173.957 174.900 0.037 0.000 1.408 137 G CA -0.657 44.452 45.100 0.015 0.000 0.782 137 G HN 0.641 nan 8.290 nan 0.000 0.482 138 E N -0.700 119.532 120.200 0.053 0.000 2.696 138 E HA 0.253 4.609 4.350 0.011 0.000 0.270 138 E C 1.443 178.110 176.600 0.111 0.000 0.958 138 E CA 1.965 58.422 56.400 0.096 0.000 0.964 138 E CB 0.073 29.825 29.700 0.086 0.000 0.948 138 E HN 1.772 nan 8.360 nan 0.000 0.472 139 G N 3.725 112.634 108.800 0.181 0.000 2.234 139 G HA2 -0.195 3.772 3.960 0.011 0.000 0.235 139 G HA3 -0.195 3.772 3.960 0.011 0.000 0.235 139 G C -0.362 174.662 174.900 0.206 0.000 0.997 139 G CA 0.225 45.439 45.100 0.191 0.000 0.623 139 G HN 0.624 nan 8.290 nan 0.000 0.514 140 D N -0.247 120.224 120.400 0.118 0.000 2.198 140 D HA 0.593 5.239 4.640 0.011 0.000 0.247 140 D C -0.394 175.799 176.300 -0.178 0.000 1.010 140 D CA -0.328 53.677 54.000 0.009 0.000 0.880 140 D CB 2.444 43.230 40.800 -0.023 0.000 1.209 140 D HN 0.394 nan 8.370 nan 0.000 0.451 141 V N 2.121 121.802 119.914 -0.387 0.000 2.349 141 V HA 0.242 4.369 4.120 0.011 0.000 0.284 141 V C -0.895 174.875 176.094 -0.539 0.000 1.014 141 V CA -0.527 61.309 62.300 -0.774 0.000 0.826 141 V CB 1.184 32.007 31.823 -1.667 0.000 1.009 141 V HN 0.314 nan 8.190 nan 0.000 0.431 142 V N 7.527 127.203 119.914 -0.397 0.000 2.461 142 V HA 0.436 4.563 4.120 0.011 0.000 0.275 142 V C -0.129 175.763 176.094 -0.337 0.000 1.047 142 V CA -0.300 61.842 62.300 -0.263 0.000 0.955 142 V CB 0.819 32.596 31.823 -0.078 0.000 0.988 142 V HN 0.693 nan 8.190 nan 0.000 0.471 143 F N 5.172 125.030 119.950 -0.154 0.000 2.411 143 F HA 0.593 5.126 4.527 0.011 0.000 0.350 143 F C 0.427 176.203 175.800 -0.041 0.000 1.114 143 F CA -0.448 57.439 58.000 -0.188 0.000 1.135 143 F CB 1.088 39.727 39.000 -0.602 0.000 1.120 143 F HN 0.318 nan 8.300 nan 0.000 0.495 144 I N 5.977 126.666 120.570 0.199 0.000 2.698 144 I HA 0.217 4.394 4.170 0.011 0.000 0.276 144 I C -2.469 173.820 176.117 0.287 0.000 1.166 144 I CA -2.017 59.405 61.300 0.204 0.000 1.101 144 I CB 1.063 39.073 38.000 0.017 0.000 1.305 144 I HN 0.273 nan 8.210 nan 0.000 0.526 145 P HA 0.063 nan 4.420 nan 0.000 0.268 145 P C -0.834 176.692 177.300 0.376 0.000 1.204 145 P CA 0.056 63.389 63.100 0.390 0.000 0.768 145 P CB 1.016 32.967 31.700 0.418 0.000 0.842 146 N N 3.208 122.068 118.700 0.266 0.000 2.616 146 N HA 0.319 5.065 4.740 0.011 0.000 0.281 146 N C -2.974 172.591 175.510 0.092 0.000 1.145 146 N CA -1.862 51.298 53.050 0.185 0.000 0.919 146 N CB 0.895 39.531 38.487 0.248 0.000 1.509 146 N HN 0.075 nan 8.380 nan 0.000 0.537 147 P HA 0.014 nan 4.420 nan 0.000 0.264 147 P C -0.525 176.826 177.300 0.085 0.000 1.179 147 P CA 0.097 63.156 63.100 -0.067 0.000 0.763 147 P CB 0.438 32.084 31.700 -0.090 0.000 0.806 148 N N 2.314 120.962 118.700 -0.087 0.000 2.424 148 N HA 0.099 4.846 4.740 0.011 0.000 0.257 148 N C -0.349 175.231 175.510 0.117 0.000 1.250 148 N CA -0.030 53.064 53.050 0.074 0.000 0.946 148 N CB 0.271 38.714 38.487 -0.074 0.000 1.175 148 N HN 0.276 nan 8.380 nan 0.000 0.477 149 N N 0.360 119.124 118.700 0.108 0.000 2.296 149 N HA 0.386 5.133 4.740 0.011 0.000 0.294 149 N C -2.482 172.916 175.510 -0.186 0.000 1.033 149 N CA -1.806 51.201 53.050 -0.073 0.000 0.839 149 N CB 2.381 40.871 38.487 0.006 0.000 1.395 149 N HN 0.432 nan 8.380 nan 0.000 0.479 150 P HA 0.111 nan 4.420 nan 0.000 0.267 150 P C 0.866 177.861 177.300 -0.508 0.000 1.289 150 P CA 0.272 62.931 63.100 -0.736 0.000 0.866 150 P CB 0.201 31.008 31.700 -1.488 0.000 1.309 151 T N -4.048 110.219 114.554 -0.478 0.000 2.951 151 T HA 0.076 4.432 4.350 0.011 0.000 0.268 151 T C 1.785 176.480 174.700 -0.008 0.000 1.073 151 T CA 1.348 63.217 62.100 -0.384 0.000 1.134 151 T CB -1.369 67.334 68.868 -0.275 0.000 0.884 151 T HN 0.188 nan 8.240 nan 0.000 0.479 152 G N 2.418 111.277 108.800 0.098 0.000 2.168 152 G HA2 -0.307 3.659 3.960 0.011 0.000 0.263 152 G HA3 -0.307 3.659 3.960 0.011 0.000 0.263 152 G C 0.138 174.928 174.900 -0.184 0.000 0.977 152 G CA 0.457 45.525 45.100 -0.053 0.000 0.659 152 G HN 1.212 nan 8.290 nan 0.000 0.533 153 H N -0.380 118.537 119.070 -0.255 0.000 2.671 153 H HA 0.598 5.160 4.556 0.011 0.000 0.372 153 H C -0.263 174.815 175.328 -0.416 0.000 1.227 153 H CA 0.113 55.971 56.048 -0.316 0.000 1.426 153 H CB 1.156 30.731 29.762 -0.311 0.000 1.480 153 H HN 0.185 nan 8.280 nan 0.000 0.611 154 V N 3.232 122.823 119.914 -0.538 0.000 2.435 154 V HA 0.179 4.306 4.120 0.011 0.000 0.290 154 V C -0.102 175.741 176.094 -0.418 0.000 1.030 154 V CA -0.567 61.416 62.300 -0.527 0.000 0.881 154 V CB 0.676 32.263 31.823 -0.393 0.000 0.983 154 V HN 0.556 nan 8.190 nan 0.000 0.445 155 F N 1.862 121.735 119.950 -0.129 0.000 2.380 155 F HA 0.393 4.925 4.527 0.009 0.000 0.325 155 F C 1.002 176.884 175.800 0.136 0.000 1.136 155 F CA -0.401 57.618 58.000 0.033 0.000 1.171 155 F CB 0.672 39.705 39.000 0.054 0.000 1.230 155 F HN 0.467 nan 8.300 nan 0.000 0.554 156 E N 1.237 121.625 120.200 0.313 0.000 2.319 156 E HA 0.232 4.589 4.350 0.011 0.000 0.268 156 E C 0.766 177.442 176.600 0.128 0.000 1.050 156 E CA -0.799 55.727 56.400 0.210 0.000 0.878 156 E CB 0.930 30.709 29.700 0.131 0.000 1.066 156 E HN 0.452 nan 8.360 nan 0.000 0.406 157 R N 2.037 122.535 120.500 -0.003 0.000 2.143 157 R HA -0.260 4.087 4.340 0.011 0.000 0.239 157 R C 2.006 178.260 176.300 -0.077 0.000 1.126 157 R CA 2.361 58.307 56.100 -0.256 0.000 0.927 157 R CB -0.779 29.411 30.300 -0.182 0.000 0.860 157 R HN 0.804 nan 8.270 nan 0.000 0.433 158 E N 0.484 120.679 120.200 -0.009 0.000 2.219 158 E HA -0.223 4.134 4.350 0.011 0.000 0.198 158 E C 1.730 178.325 176.600 -0.008 0.000 0.998 158 E CA 1.319 57.720 56.400 0.002 0.000 0.818 158 E CB -0.272 29.435 29.700 0.012 0.000 0.741 158 E HN 0.489 nan 8.360 nan 0.000 0.477 159 E N 0.049 120.260 120.200 0.018 0.000 2.106 159 E HA -0.139 4.218 4.350 0.011 0.000 0.192 159 E C 1.848 178.419 176.600 -0.049 0.000 0.984 159 E CA 0.891 57.295 56.400 0.007 0.000 0.806 159 E CB 0.095 29.851 29.700 0.093 0.000 0.750 159 E HN 0.271 nan 8.360 nan 0.000 0.458 160 I N 0.824 121.377 120.570 -0.029 0.000 2.339 160 I HA -0.168 4.009 4.170 0.011 0.000 0.245 160 I C 2.260 178.305 176.117 -0.120 0.000 1.096 160 I CA 1.035 62.303 61.300 -0.053 0.000 1.408 160 I CB -0.281 37.747 38.000 0.046 0.000 1.092 160 I HN 0.044 nan 8.210 nan 0.000 0.423 161 E N 0.725 120.859 120.200 -0.111 0.000 2.273 161 E HA -0.289 4.068 4.350 0.011 0.000 0.198 161 E C 2.337 178.793 176.600 -0.239 0.000 1.002 161 E CA 0.928 57.149 56.400 -0.299 0.000 0.828 161 E CB 0.059 29.652 29.700 -0.179 0.000 0.747 161 E HN 0.320 nan 8.360 nan 0.000 0.491 162 R N 0.231 120.648 120.500 -0.139 0.000 2.056 162 R HA -0.122 4.225 4.340 0.011 0.000 0.227 162 R C 2.246 178.478 176.300 -0.113 0.000 1.149 162 R CA 1.506 57.545 56.100 -0.101 0.000 0.937 162 R CB -0.182 30.074 30.300 -0.074 0.000 0.835 162 R HN 0.186 nan 8.270 nan 0.000 0.430 163 I N 1.566 122.066 120.570 -0.118 0.000 2.194 163 I HA -0.279 3.898 4.170 0.011 0.000 0.246 163 I C 2.403 178.437 176.117 -0.138 0.000 1.093 163 I CA 1.033 62.272 61.300 -0.102 0.000 1.355 163 I CB -1.243 36.704 38.000 -0.088 0.000 1.046 163 I HN 0.299 nan 8.210 nan 0.000 0.413 164 L N 0.949 122.034 121.223 -0.230 0.000 2.127 164 L HA -0.178 4.168 4.340 0.011 0.000 0.211 164 L C 2.222 178.979 176.870 -0.188 0.000 1.089 164 L CA 1.835 56.473 54.840 -0.337 0.000 0.757 164 L CB -0.729 40.894 42.059 -0.727 0.000 0.899 164 L HN 0.210 nan 8.230 nan 0.000 0.434 165 K N -1.632 118.696 120.400 -0.119 0.000 2.487 165 K HA 0.007 4.334 4.320 0.011 0.000 0.192 165 K C 1.721 178.312 176.600 -0.015 0.000 1.027 165 K CA 0.911 57.194 56.287 -0.007 0.000 1.054 165 K CB -0.040 32.462 32.500 0.002 0.000 0.824 165 K HN 0.511 nan 8.250 nan 0.000 0.510 166 T N -3.339 111.193 114.554 -0.036 0.000 3.043 166 T HA 0.107 4.464 4.350 0.011 0.000 0.263 166 T C 1.554 176.249 174.700 -0.008 0.000 1.094 166 T CA 0.964 63.052 62.100 -0.021 0.000 1.127 166 T CB 0.327 69.181 68.868 -0.024 0.000 0.905 166 T HN 0.305 nan 8.240 nan 0.000 0.490 167 G N 1.126 109.920 108.800 -0.011 0.000 2.352 167 G HA2 0.062 4.029 3.960 0.011 0.000 0.204 167 G HA3 0.062 4.029 3.960 0.011 0.000 0.204 167 G C 0.451 175.360 174.900 0.016 0.000 1.004 167 G CA -0.135 44.971 45.100 0.011 0.000 0.648 167 G HN 1.105 nan 8.290 nan 0.000 0.491 168 A N 0.298 123.113 122.820 -0.008 0.000 2.547 168 A HA 0.507 4.834 4.320 0.011 0.000 0.233 168 A C -0.084 177.474 177.584 -0.043 0.000 1.067 168 A CA 0.522 52.552 52.037 -0.012 0.000 0.763 168 A CB 0.137 19.112 19.000 -0.041 0.000 1.007 168 A HN 1.259 nan 8.150 nan 0.000 0.506 169 F N 2.063 121.891 119.950 -0.204 0.000 2.404 169 F HA 0.482 5.017 4.527 0.013 0.000 0.345 169 F C -0.039 175.524 175.800 -0.395 0.000 1.110 169 F CA -0.339 57.488 58.000 -0.288 0.000 1.130 169 F CB 1.298 40.073 39.000 -0.376 0.000 1.129 169 F HN 0.277 nan 8.300 nan 0.000 0.500 170 V N 6.100 125.769 119.914 -0.408 0.000 2.350 170 V HA 0.523 4.649 4.120 0.011 0.000 0.276 170 V C 0.076 176.070 176.094 -0.166 0.000 1.028 170 V CA -0.752 61.392 62.300 -0.258 0.000 0.860 170 V CB 0.976 32.653 31.823 -0.244 0.000 0.990 170 V HN 0.914 nan 8.190 nan 0.000 0.453 171 A N 5.959 128.666 122.820 -0.190 0.000 2.880 171 A HA 0.555 4.882 4.320 0.011 0.000 0.328 171 A C -0.373 177.224 177.584 0.022 0.000 1.440 171 A CA -0.390 51.570 52.037 -0.129 0.000 1.068 171 A CB -0.241 18.458 19.000 -0.501 0.000 1.163 171 A HN 0.731 nan 8.150 nan 0.000 0.510 172 L N 2.362 123.614 121.223 0.048 0.000 2.536 172 L HA 0.119 4.466 4.340 0.011 0.000 0.282 172 L C 0.188 177.132 176.870 0.122 0.000 1.147 172 L CA 0.178 55.080 54.840 0.102 0.000 0.936 172 L CB 0.178 42.301 42.059 0.107 0.000 1.279 172 L HN 0.545 nan 8.230 nan 0.000 0.461 173 D N 4.886 125.400 120.400 0.191 0.000 2.416 173 D HA -0.008 4.639 4.640 0.011 0.000 0.240 173 D C -0.183 176.181 176.300 0.106 0.000 1.250 173 D CA 0.026 54.133 54.000 0.179 0.000 0.967 173 D CB 0.436 41.421 40.800 0.308 0.000 1.059 173 D HN 0.558 nan 8.370 nan 0.000 0.512 174 E N 2.497 122.718 120.200 0.035 0.000 2.368 174 E HA 0.169 4.526 4.350 0.011 0.000 0.283 174 E C 0.936 177.528 176.600 -0.014 0.000 1.476 174 E CA -0.377 56.047 56.400 0.041 0.000 1.786 174 E CB 0.617 30.322 29.700 0.009 0.000 1.518 174 E HN 0.435 nan 8.360 nan 0.000 0.456 175 A N 0.270 123.013 122.820 -0.128 0.000 2.168 175 A HA -0.112 4.215 4.320 0.011 0.000 0.215 175 A C 0.722 178.020 177.584 -0.476 0.000 1.152 175 A CA 0.856 52.671 52.037 -0.370 0.000 0.716 175 A CB -0.153 18.476 19.000 -0.618 0.000 0.794 175 A HN 0.362 nan 8.150 nan 0.000 0.465 176 Y N -2.662 117.757 120.300 0.199 0.000 2.706 176 Y HA 0.191 4.746 4.550 0.009 0.000 0.255 176 Y C 1.140 177.204 175.900 0.273 0.000 1.163 176 Y CA -1.258 57.029 58.100 0.310 0.000 1.174 176 Y CB -0.859 37.760 38.460 0.266 0.000 1.200 176 Y HN 0.447 nan 8.280 nan 0.000 0.544 177 Y N 1.521 121.915 120.300 0.156 0.000 2.097 177 Y HA -0.292 4.261 4.550 0.006 0.000 0.282 177 Y C 1.727 177.636 175.900 0.016 0.000 1.152 177 Y CA 2.193 60.346 58.100 0.088 0.000 1.136 177 Y CB 0.141 38.610 38.460 0.015 0.000 0.975 177 Y HN 0.088 nan 8.280 nan 0.000 0.498 178 E N 0.189 120.161 120.200 -0.379 0.000 2.233 178 E HA -0.206 4.151 4.350 0.011 0.000 0.199 178 E C 1.389 177.570 176.600 -0.699 0.000 1.004 178 E CA 1.795 57.780 56.400 -0.691 0.000 0.819 178 E CB -0.534 28.761 29.700 -0.675 0.000 0.738 178 E HN 0.641 nan 8.360 nan 0.000 0.478 179 F N -1.143 118.757 119.950 -0.083 0.000 2.765 179 F HA 0.157 4.689 4.527 0.009 0.000 0.302 179 F C 0.873 176.654 175.800 -0.032 0.000 1.111 179 F CA 0.303 58.275 58.000 -0.047 0.000 1.359 179 F CB 0.170 39.167 39.000 -0.005 0.000 1.097 179 F HN -0.007 nan 8.300 nan 0.000 0.577 180 H N -0.866 118.139 119.070 -0.108 0.000 2.782 180 H HA 0.299 4.863 4.556 0.012 0.000 0.347 180 H C 1.093 176.280 175.328 -0.235 0.000 1.038 180 H CA -0.115 55.863 56.048 -0.117 0.000 1.255 180 H CB 1.807 31.538 29.762 -0.051 0.000 1.623 180 H HN 0.183 nan 8.280 nan 0.000 0.525 181 G N 3.885 112.384 108.800 -0.503 0.000 2.529 181 G HA2 -0.248 3.719 3.960 0.011 0.000 0.219 181 G HA3 -0.248 3.719 3.960 0.011 0.000 0.219 181 G C 0.631 175.278 174.900 -0.422 0.000 1.177 181 G CA 0.470 45.301 45.100 -0.449 0.000 0.773 181 G HN 0.673 nan 8.290 nan 0.000 0.573 182 E N -0.294 119.526 120.200 -0.634 0.000 2.397 182 E HA 0.443 4.800 4.350 0.011 0.000 0.254 182 E C -0.259 176.344 176.600 0.004 0.000 1.231 182 E CA 0.297 56.538 56.400 -0.266 0.000 0.954 182 E CB 0.696 30.261 29.700 -0.225 0.000 1.024 182 E HN 0.388 nan 8.360 nan 0.000 0.481 183 S N 0.201 115.887 115.700 -0.024 0.000 2.556 183 S HA 0.190 4.666 4.470 0.011 0.000 0.280 183 S C -1.115 173.440 174.600 -0.075 0.000 1.141 183 S CA -0.829 57.305 58.200 -0.109 0.000 0.883 183 S CB 0.131 63.208 63.200 -0.204 0.000 1.103 183 S HN 0.422 nan 8.310 nan 0.000 0.453 184 Y N 2.108 122.346 120.300 -0.103 0.000 2.676 184 Y HA 0.300 4.849 4.550 -0.002 0.000 0.331 184 Y C 1.803 177.642 175.900 -0.103 0.000 1.128 184 Y CA -1.275 56.669 58.100 -0.261 0.000 1.360 184 Y CB -1.104 37.127 38.460 -0.382 0.000 1.176 184 Y HN 0.602 nan 8.280 nan 0.000 0.518 185 V N -0.674 119.301 119.914 0.102 0.000 2.343 185 V HA -0.237 3.890 4.120 0.011 0.000 0.247 185 V C 0.907 177.193 176.094 0.319 0.000 1.051 185 V CA 1.569 63.965 62.300 0.161 0.000 1.036 185 V CB -0.206 31.662 31.823 0.075 0.000 0.654 185 V HN 0.257 nan 8.190 nan 0.000 0.451 186 D N -0.630 119.934 120.400 0.272 0.000 2.982 186 D HA 0.147 4.793 4.640 0.011 0.000 0.238 186 D C 0.709 177.167 176.300 0.264 0.000 1.168 186 D CA 0.464 54.611 54.000 0.246 0.000 0.947 186 D CB -0.444 40.433 40.800 0.130 0.000 1.147 186 D HN 0.468 nan 8.370 nan 0.000 0.450 187 F N -0.506 119.509 119.950 0.109 0.000 2.778 187 F HA 0.024 4.563 4.527 0.020 0.000 0.314 187 F C 1.643 177.527 175.800 0.140 0.000 1.073 187 F CA -0.356 57.705 58.000 0.101 0.000 1.218 187 F CB 0.796 39.830 39.000 0.056 0.000 1.037 187 F HN -0.020 nan 8.300 nan 0.000 0.594 188 L N 0.808 122.228 121.223 0.328 0.000 2.456 188 L HA -0.156 4.190 4.340 0.011 0.000 0.224 188 L C 1.751 178.699 176.870 0.129 0.000 1.148 188 L CA 1.577 56.568 54.840 0.251 0.000 0.825 188 L CB -0.944 41.336 42.059 0.369 0.000 0.937 188 L HN 0.188 nan 8.230 nan 0.000 0.450 189 K N 0.094 120.476 120.400 -0.029 0.000 2.148 189 K HA -0.155 4.172 4.320 0.011 0.000 0.204 189 K C 1.873 178.390 176.600 -0.139 0.000 1.050 189 K CA 1.158 57.327 56.287 -0.196 0.000 0.942 189 K CB 0.175 32.443 32.500 -0.388 0.000 0.724 189 K HN 0.408 nan 8.250 nan 0.000 0.446 190 K N -0.916 119.397 120.400 -0.146 0.000 2.286 190 K HA 0.087 4.414 4.320 0.011 0.000 0.203 190 K C 0.203 176.493 176.600 -0.518 0.000 1.078 190 K CA 0.323 56.387 56.287 -0.372 0.000 0.957 190 K CB 0.174 32.343 32.500 -0.551 0.000 1.018 190 K HN -0.063 nan 8.250 nan 0.000 0.484 191 Y N 1.391 121.579 120.300 -0.186 0.000 2.453 191 Y HA 0.132 4.687 4.550 0.009 0.000 0.326 191 Y C 1.167 176.992 175.900 -0.126 0.000 1.186 191 Y CA -0.779 57.205 58.100 -0.192 0.000 1.200 191 Y CB 1.304 39.581 38.460 -0.305 0.000 1.247 191 Y HN 0.119 nan 8.280 nan 0.000 0.482 192 E N -0.730 119.484 120.200 0.022 0.000 2.508 192 E HA 0.006 4.363 4.350 0.011 0.000 0.217 192 E C -0.243 176.283 176.600 -0.123 0.000 0.896 192 E CA 0.313 56.717 56.400 0.006 0.000 1.118 192 E CB -0.379 29.351 29.700 0.050 0.000 1.133 192 E HN 0.715 nan 8.360 nan 0.000 0.526 193 N N 1.030 119.592 118.700 -0.230 0.000 2.441 193 N HA 0.128 4.875 4.740 0.011 0.000 0.225 193 N C -0.345 174.366 175.510 -1.332 0.000 1.208 193 N CA -0.275 52.413 53.050 -0.603 0.000 0.847 193 N CB 0.186 38.519 38.487 -0.257 0.000 1.121 193 N HN 0.117 nan 8.380 nan 0.000 0.479 194 L N -0.078 120.512 121.223 -1.055 0.000 2.388 194 L HA 0.834 5.181 4.340 0.011 0.000 0.264 194 L C -1.658 174.910 176.870 -0.504 0.000 0.998 194 L CA -0.995 53.358 54.840 -0.812 0.000 0.817 194 L CB 2.166 44.036 42.059 -0.315 0.000 1.338 194 L HN 0.107 nan 8.230 nan 0.000 0.414 195 A N 3.591 126.271 122.820 -0.233 0.000 2.437 195 A HA 0.728 5.055 4.320 0.011 0.000 0.293 195 A C -1.722 175.881 177.584 0.031 0.000 1.038 195 A CA -0.510 51.514 52.037 -0.021 0.000 0.708 195 A CB 1.550 20.541 19.000 -0.015 0.000 1.251 195 A HN 0.517 nan 8.150 nan 0.000 0.409 196 V N 3.602 123.546 119.914 0.051 0.000 2.427 196 V HA 0.453 4.580 4.120 0.011 0.000 0.286 196 V C -0.137 175.954 176.094 -0.004 0.000 1.034 196 V CA -0.174 62.144 62.300 0.030 0.000 0.893 196 V CB 1.265 33.099 31.823 0.019 0.000 0.982 196 V HN 0.710 nan 8.190 nan 0.000 0.452 197 I N 5.828 126.385 120.570 -0.022 0.000 2.441 197 I HA 0.635 4.812 4.170 0.011 0.000 0.295 197 I C 0.046 176.031 176.117 -0.219 0.000 0.994 197 I CA -0.653 60.597 61.300 -0.083 0.000 1.144 197 I CB 1.508 39.530 38.000 0.038 0.000 1.314 197 I HN 0.483 nan 8.210 nan 0.000 0.445 198 R N 2.640 122.847 120.500 -0.488 0.000 2.905 198 R HA 0.759 5.106 4.340 0.011 0.000 0.260 198 R C -0.705 175.279 176.300 -0.526 0.000 1.086 198 R CA -0.816 54.898 56.100 -0.644 0.000 0.978 198 R CB 2.151 31.711 30.300 -1.234 0.000 1.215 198 R HN 0.639 nan 8.270 nan 0.000 0.480 199 T N -1.082 113.281 114.554 -0.319 0.000 2.821 199 T HA 0.527 4.884 4.350 0.011 0.000 0.306 199 T C -0.749 173.946 174.700 -0.009 0.000 1.313 199 T CA -0.398 61.666 62.100 -0.059 0.000 1.012 199 T CB 0.899 69.761 68.868 -0.010 0.000 1.298 199 T HN 0.332 nan 8.240 nan 0.000 0.502 200 F N 0.955 121.011 119.950 0.176 0.000 2.704 200 F HA 0.292 4.828 4.527 0.015 0.000 0.304 200 F C 2.522 178.470 175.800 0.245 0.000 1.094 200 F CA -0.247 57.903 58.000 0.250 0.000 1.275 200 F CB 0.368 39.363 39.000 -0.008 0.000 1.073 200 F HN 0.476 nan 8.300 nan 0.000 0.586 201 S N 0.363 116.241 115.700 0.297 0.000 2.383 201 S HA -0.130 4.347 4.470 0.011 0.000 0.227 201 S C 2.041 176.772 174.600 0.219 0.000 1.026 201 S CA 1.138 59.462 58.200 0.208 0.000 0.981 201 S CB -0.063 63.217 63.200 0.134 0.000 0.818 201 S HN 0.308 nan 8.310 nan 0.000 0.472 202 K N 1.660 122.195 120.400 0.225 0.000 2.063 202 K HA 0.270 4.597 4.320 0.011 0.000 0.204 202 K C 2.347 179.160 176.600 0.355 0.000 1.039 202 K CA 1.080 57.549 56.287 0.303 0.000 0.957 202 K CB -0.633 32.085 32.500 0.364 0.000 0.764 202 K HN 0.314 nan 8.250 nan 0.000 0.447 203 A N 0.874 123.805 122.820 0.186 0.000 1.970 203 A HA 0.033 4.360 4.320 0.011 0.000 0.216 203 A C 1.146 178.554 177.584 -0.293 0.000 1.170 203 A CA 0.773 52.724 52.037 -0.145 0.000 0.645 203 A CB -0.368 18.273 19.000 -0.598 0.000 0.816 203 A HN 0.225 nan 8.150 nan 0.000 0.447 204 F N 0.275 120.279 119.950 0.090 0.000 2.750 204 F HA 0.252 4.785 4.527 0.011 0.000 0.297 204 F C 0.994 176.939 175.800 0.242 0.000 1.138 204 F CA 0.097 58.067 58.000 -0.049 0.000 1.346 204 F CB -0.244 38.640 39.000 -0.193 0.000 0.965 204 F HN 0.016 nan 8.300 nan 0.000 0.514 205 S N 1.255 117.200 115.700 0.408 0.000 3.427 205 S HA -0.215 4.262 4.470 0.011 0.000 0.373 205 S C 0.504 175.277 174.600 0.288 0.000 0.973 205 S CA 0.301 58.729 58.200 0.381 0.000 1.218 205 S CB -1.104 62.384 63.200 0.480 0.000 0.912 205 S HN 0.321 nan 8.310 nan 0.000 0.483 206 L N -0.672 120.667 121.223 0.193 0.000 3.289 206 L HA 0.537 4.884 4.340 0.011 0.000 0.291 206 L C 1.505 178.373 176.870 -0.003 0.000 1.279 206 L CA 0.609 55.438 54.840 -0.019 0.000 1.025 206 L CB -0.312 41.720 42.059 -0.045 0.000 1.413 206 L HN 0.398 nan 8.230 nan 0.000 0.593 207 A N -0.194 122.661 122.820 0.057 0.000 2.067 207 A HA 0.022 4.349 4.320 0.011 0.000 0.219 207 A C 2.180 179.768 177.584 0.007 0.000 1.158 207 A CA 1.443 53.515 52.037 0.059 0.000 0.661 207 A CB -0.194 18.860 19.000 0.090 0.000 0.801 207 A HN 0.399 nan 8.150 nan 0.000 0.452 208 A N -1.764 121.029 122.820 -0.044 0.000 2.208 208 A HA 0.064 4.391 4.320 0.011 0.000 0.209 208 A C 1.724 179.237 177.584 -0.119 0.000 1.161 208 A CA 0.801 52.795 52.037 -0.071 0.000 0.782 208 A CB -0.047 18.901 19.000 -0.087 0.000 0.816 208 A HN 0.372 nan 8.150 nan 0.000 0.477 209 Q N -0.031 119.670 119.800 -0.166 0.000 2.219 209 Q HA 0.089 4.436 4.340 0.011 0.000 0.209 209 Q C -0.523 175.423 176.000 -0.091 0.000 0.854 209 Q CA -0.141 55.550 55.803 -0.187 0.000 0.960 209 Q CB 0.277 28.795 28.738 -0.366 0.000 1.116 209 Q HN 0.547 nan 8.270 nan 0.000 0.500 210 R N -0.020 120.460 120.500 -0.033 0.000 2.672 210 R HA -0.138 4.209 4.340 0.011 0.000 0.268 210 R C -0.816 175.506 176.300 0.035 0.000 0.935 210 R CA 0.302 56.414 56.100 0.019 0.000 0.776 210 R CB -2.748 27.563 30.300 0.018 0.000 1.954 210 R HN -0.078 nan 8.270 nan 0.000 0.523 211 V N 0.505 120.467 119.914 0.081 0.000 2.569 211 V HA 0.837 4.964 4.120 0.011 0.000 0.301 211 V C 0.770 177.067 176.094 0.339 0.000 1.044 211 V CA -0.278 62.095 62.300 0.121 0.000 0.874 211 V CB 2.508 34.282 31.823 -0.083 0.000 1.002 211 V HN 0.771 nan 8.190 nan 0.000 0.424 212 G N 3.042 112.037 108.800 0.325 0.000 2.694 212 G HA2 0.847 4.813 3.960 0.011 0.000 0.290 212 G HA3 0.847 4.813 3.960 0.011 0.000 0.290 212 G C -1.795 173.344 174.900 0.399 0.000 1.386 212 G CA -0.724 44.578 45.100 0.337 0.000 0.872 212 G HN 0.952 nan 8.290 nan 0.000 0.475 213 Y N -1.650 118.743 120.300 0.155 0.000 2.544 213 Y HA 0.723 5.279 4.550 0.010 0.000 0.342 213 Y C -0.791 175.149 175.900 0.068 0.000 1.062 213 Y CA -1.622 56.551 58.100 0.122 0.000 1.023 213 Y CB 1.577 40.125 38.460 0.146 0.000 1.308 213 Y HN 0.448 nan 8.280 nan 0.000 0.457 214 V N 2.135 122.139 119.914 0.151 0.000 2.483 214 V HA 0.692 4.818 4.120 0.011 0.000 0.295 214 V C -0.555 175.632 176.094 0.156 0.000 1.035 214 V CA -1.044 61.298 62.300 0.070 0.000 0.896 214 V CB 1.307 33.094 31.823 -0.060 0.000 0.986 214 V HN 0.702 nan 8.190 nan 0.000 0.447 215 V N 3.435 123.433 119.914 0.141 0.000 2.378 215 V HA 0.943 5.070 4.120 0.011 0.000 0.288 215 V C 0.292 176.483 176.094 0.162 0.000 1.016 215 V CA 0.300 62.690 62.300 0.151 0.000 0.840 215 V CB 0.786 32.681 31.823 0.120 0.000 0.994 215 V HN 1.303 nan 8.190 nan 0.000 0.431 216 A N 3.484 126.430 122.820 0.209 0.000 2.506 216 A HA 0.867 5.194 4.320 0.011 0.000 0.305 216 A C -0.110 177.626 177.584 0.254 0.000 1.166 216 A CA -0.108 52.072 52.037 0.238 0.000 0.638 216 A CB 1.032 20.246 19.000 0.357 0.000 1.336 216 A HN 1.064 nan 8.150 nan 0.000 0.493 217 S N -0.177 115.688 115.700 0.274 0.000 2.572 217 S HA 0.198 4.675 4.470 0.011 0.000 0.279 217 S C 0.536 175.287 174.600 0.252 0.000 1.341 217 S CA 0.616 58.960 58.200 0.241 0.000 1.043 217 S CB 0.496 63.833 63.200 0.229 0.000 0.887 217 S HN 0.645 nan 8.310 nan 0.000 0.516 218 E N 1.407 121.713 120.200 0.177 0.000 2.171 218 E HA -0.227 4.130 4.350 0.011 0.000 0.197 218 E C 1.810 178.496 176.600 0.143 0.000 0.997 218 E CA 1.301 57.785 56.400 0.141 0.000 0.810 218 E CB -0.147 29.614 29.700 0.101 0.000 0.738 218 E HN 0.788 nan 8.360 nan 0.000 0.467 219 K N 0.168 120.666 120.400 0.165 0.000 2.211 219 K HA -0.139 4.188 4.320 0.011 0.000 0.203 219 K C 1.846 178.563 176.600 0.194 0.000 1.050 219 K CA 0.708 57.086 56.287 0.152 0.000 0.945 219 K CB -0.024 32.566 32.500 0.152 0.000 0.732 219 K HN 0.045 nan 8.250 nan 0.000 0.451 220 F N 1.352 121.388 119.950 0.143 0.000 2.118 220 F HA -0.084 4.451 4.527 0.013 0.000 0.293 220 F C 1.724 177.612 175.800 0.145 0.000 1.102 220 F CA 0.801 58.898 58.000 0.161 0.000 1.247 220 F CB -0.124 39.041 39.000 0.275 0.000 1.017 220 F HN -0.110 nan 8.300 nan 0.000 0.475 221 I N 0.907 121.547 120.570 0.117 0.000 2.248 221 I HA -0.309 3.867 4.170 0.011 0.000 0.248 221 I C 2.179 178.297 176.117 0.002 0.000 1.107 221 I CA 1.806 63.137 61.300 0.052 0.000 1.373 221 I CB -1.544 36.544 38.000 0.146 0.000 1.055 221 I HN 0.254 nan 8.210 nan 0.000 0.418 222 D N 0.993 121.396 120.400 0.006 0.000 2.108 222 D HA -0.189 4.457 4.640 0.011 0.000 0.190 222 D C 2.178 178.428 176.300 -0.082 0.000 0.995 222 D CA 2.145 56.135 54.000 -0.018 0.000 0.834 222 D CB 0.035 40.840 40.800 0.008 0.000 0.967 222 D HN 0.268 nan 8.370 nan 0.000 0.446 223 A N -0.520 122.220 122.820 -0.133 0.000 1.841 223 A HA -0.206 4.121 4.320 0.011 0.000 0.216 223 A C 2.343 179.789 177.584 -0.231 0.000 1.199 223 A CA 2.066 53.990 52.037 -0.189 0.000 0.621 223 A CB -1.675 17.189 19.000 -0.227 0.000 0.835 223 A HN 0.519 nan 8.150 nan 0.000 0.445 224 Y N 1.638 121.628 120.300 -0.517 0.000 1.997 224 Y HA -0.377 4.181 4.550 0.013 0.000 0.265 224 Y C 2.176 177.939 175.900 -0.229 0.000 1.193 224 Y CA 2.566 60.407 58.100 -0.432 0.000 1.106 224 Y CB -0.704 37.432 38.460 -0.540 0.000 0.940 224 Y HN 0.384 nan 8.280 nan 0.000 0.494 225 N N 0.454 118.986 118.700 -0.281 0.000 2.247 225 N HA -0.211 4.536 4.740 0.011 0.000 0.189 225 N C 1.776 177.104 175.510 -0.303 0.000 1.009 225 N CA 1.619 54.471 53.050 -0.331 0.000 0.872 225 N CB -0.392 38.021 38.487 -0.123 0.000 0.980 225 N HN 0.535 nan 8.380 nan 0.000 0.436 226 R N 0.132 120.487 120.500 -0.241 0.000 2.276 226 R HA 0.070 4.417 4.340 0.011 0.000 0.203 226 R C 1.312 177.489 176.300 -0.205 0.000 1.017 226 R CA 0.310 56.294 56.100 -0.195 0.000 1.010 226 R CB 0.427 30.639 30.300 -0.146 0.000 0.900 226 R HN 0.086 nan 8.270 nan 0.000 0.469 227 V N 0.393 120.150 119.914 -0.263 0.000 3.455 227 V HA 0.035 4.162 4.120 0.011 0.000 0.250 227 V C 0.890 176.838 176.094 -0.244 0.000 1.230 227 V CA 0.097 62.269 62.300 -0.215 0.000 1.105 227 V CB -0.043 31.678 31.823 -0.169 0.000 0.850 227 V HN 0.259 nan 8.190 nan 0.000 0.461 228 R N 0.988 121.244 120.500 -0.406 0.000 2.531 228 R HA 0.455 4.802 4.340 0.011 0.000 0.273 228 R C -0.454 175.678 176.300 -0.280 0.000 1.070 228 R CA -0.622 55.254 56.100 -0.373 0.000 1.112 228 R CB 0.467 30.394 30.300 -0.621 0.000 1.049 228 R HN 0.184 nan 8.270 nan 0.000 0.508 229 L N 3.519 124.620 121.223 -0.204 0.000 2.525 229 L HA 0.008 4.355 4.340 0.011 0.000 0.278 229 L C -1.432 175.283 176.870 -0.259 0.000 1.218 229 L CA -1.049 53.681 54.840 -0.183 0.000 0.878 229 L CB 0.500 42.493 42.059 -0.111 0.000 1.127 229 L HN 0.601 nan 8.230 nan 0.000 0.492 230 P HA -0.181 nan 4.420 nan 0.000 0.215 230 P C -0.146 176.698 177.300 -0.760 0.000 1.157 230 P CA 1.528 64.210 63.100 -0.698 0.000 0.874 230 P CB 0.142 31.225 31.700 -1.029 0.000 0.790 231 F N -0.520 119.426 119.950 -0.006 0.000 2.371 231 F HA 0.288 4.822 4.527 0.011 0.000 0.343 231 F C 1.275 177.104 175.800 0.048 0.000 1.150 231 F CA -0.658 57.374 58.000 0.054 0.000 1.220 231 F CB -0.463 38.620 39.000 0.138 0.000 1.475 231 F HN -0.029 nan 8.300 nan 0.000 0.521 232 N N -0.579 118.188 118.700 0.111 0.000 2.409 232 N HA 0.075 4.822 4.740 0.011 0.000 0.174 232 N C -0.196 175.370 175.510 0.093 0.000 1.037 232 N CA 0.087 53.181 53.050 0.073 0.000 0.898 232 N CB 0.463 38.958 38.487 0.013 0.000 1.010 232 N HN 0.177 nan 8.380 nan 0.000 0.445 233 V N 2.462 122.450 119.914 0.123 0.000 2.357 233 V HA 0.205 4.332 4.120 0.011 0.000 0.284 233 V C 0.325 176.504 176.094 0.143 0.000 1.018 233 V CA -1.046 61.318 62.300 0.107 0.000 0.841 233 V CB 1.134 33.013 31.823 0.093 0.000 0.991 233 V HN 0.347 nan 8.190 nan 0.000 0.437 234 S N 4.097 119.858 115.700 0.101 0.000 2.576 234 S HA 0.065 4.542 4.470 0.011 0.000 0.272 234 S C 0.907 175.569 174.600 0.102 0.000 1.352 234 S CA 0.024 58.288 58.200 0.107 0.000 1.021 234 S CB 0.475 63.709 63.200 0.056 0.000 0.887 234 S HN 0.705 nan 8.310 nan 0.000 0.542 235 Y N 2.645 122.905 120.300 -0.068 0.000 2.053 235 Y HA -0.182 4.375 4.550 0.012 0.000 0.277 235 Y C 2.161 177.893 175.900 -0.279 0.000 1.159 235 Y CA 2.185 60.103 58.100 -0.303 0.000 1.125 235 Y CB -1.047 37.113 38.460 -0.500 0.000 0.969 235 Y HN 0.467 nan 8.280 nan 0.000 0.492 236 V N -0.386 119.350 119.914 -0.297 0.000 2.392 236 V HA -0.316 3.810 4.120 0.011 0.000 0.249 236 V C 2.463 178.461 176.094 -0.161 0.000 1.059 236 V CA 2.033 64.107 62.300 -0.377 0.000 1.051 236 V CB -1.047 30.661 31.823 -0.191 0.000 0.658 236 V HN 0.435 nan 8.190 nan 0.000 0.455 237 S N -0.399 115.260 115.700 -0.068 0.000 2.356 237 S HA -0.272 4.205 4.470 0.011 0.000 0.223 237 S C 2.002 176.522 174.600 -0.133 0.000 1.032 237 S CA 1.706 59.879 58.200 -0.045 0.000 1.005 237 S CB -0.319 62.853 63.200 -0.047 0.000 0.867 237 S HN 0.709 nan 8.310 nan 0.000 0.449 238 Q N 0.000 119.703 119.800 -0.161 0.000 2.119 238 Q HA -0.075 4.272 4.340 0.011 0.000 0.201 238 Q C 2.201 178.032 176.000 -0.282 0.000 0.972 238 Q CA 1.151 56.839 55.803 -0.192 0.000 0.847 238 Q CB -0.329 28.382 28.738 -0.045 0.000 0.903 238 Q HN 0.381 nan 8.270 nan 0.000 0.433 239 M N 0.286 119.644 119.600 -0.402 0.000 2.080 239 M HA -0.165 4.322 4.480 0.011 0.000 0.260 239 M C 1.541 177.615 176.300 -0.376 0.000 1.068 239 M CA 1.654 56.664 55.300 -0.484 0.000 1.109 239 M CB -0.395 31.756 32.600 -0.748 0.000 1.342 239 M HN 0.102 nan 8.290 nan 0.000 0.405 240 F N -0.239 119.497 119.950 -0.357 0.000 2.134 240 F HA -0.131 4.403 4.527 0.011 0.000 0.299 240 F C 2.380 177.964 175.800 -0.360 0.000 1.097 240 F CA 1.672 59.467 58.000 -0.343 0.000 1.264 240 F CB -1.102 37.618 39.000 -0.467 0.000 1.001 240 F HN 0.255 nan 8.300 nan 0.000 0.479 241 A N -0.364 122.257 122.820 -0.332 0.000 1.969 241 A HA -0.171 4.156 4.320 0.011 0.000 0.218 241 A C 2.211 179.516 177.584 -0.465 0.000 1.169 241 A CA 1.486 53.091 52.037 -0.720 0.000 0.635 241 A CB -0.487 17.803 19.000 -1.184 0.000 0.810 241 A HN 0.331 nan 8.150 nan 0.000 0.445 242 K N -0.164 120.056 120.400 -0.300 0.000 2.001 242 K HA -0.090 4.237 4.320 0.011 0.000 0.208 242 K C 1.987 178.527 176.600 -0.100 0.000 1.048 242 K CA 1.615 57.787 56.287 -0.191 0.000 0.932 242 K CB -0.542 31.858 32.500 -0.167 0.000 0.715 242 K HN 0.489 nan 8.250 nan 0.000 0.437 243 V N -0.875 119.014 119.914 -0.042 0.000 2.515 243 V HA -0.117 4.010 4.120 0.011 0.000 0.250 243 V C 2.279 178.534 176.094 0.269 0.000 1.058 243 V CA 1.676 64.037 62.300 0.101 0.000 1.064 243 V CB -1.017 30.893 31.823 0.145 0.000 0.675 243 V HN 0.215 nan 8.190 nan 0.000 0.461 244 A N 0.494 123.475 122.820 0.269 0.000 1.902 244 A HA -0.103 4.224 4.320 0.011 0.000 0.217 244 A C 2.153 179.873 177.584 0.226 0.000 1.181 244 A CA 2.182 54.439 52.037 0.367 0.000 0.623 244 A CB -0.690 18.363 19.000 0.089 0.000 0.818 244 A HN 0.488 nan 8.150 nan 0.000 0.443 245 L N 0.081 121.287 121.223 -0.029 0.000 2.156 245 L HA -0.070 4.277 4.340 0.011 0.000 0.208 245 L C 1.030 177.935 176.870 0.058 0.000 1.095 245 L CA 1.722 56.541 54.840 -0.036 0.000 0.770 245 L CB -0.769 41.207 42.059 -0.138 0.000 0.914 245 L HN 0.311 nan 8.230 nan 0.000 0.439 246 D N -1.415 118.963 120.400 -0.035 0.000 2.378 246 D HA -0.072 4.575 4.640 0.011 0.000 0.227 246 D C 0.743 176.781 176.300 -0.437 0.000 1.012 246 D CA 0.717 54.581 54.000 -0.227 0.000 0.905 246 D CB 0.067 40.659 40.800 -0.346 0.000 0.895 246 D HN 0.459 nan 8.370 nan 0.000 0.532 247 H N -1.108 118.098 119.070 0.227 0.000 3.124 247 H HA 0.096 4.659 4.556 0.011 0.000 0.250 247 H C 1.614 177.140 175.328 0.331 0.000 1.184 247 H CA -0.076 56.097 56.048 0.208 0.000 1.013 247 H CB 0.480 30.330 29.762 0.147 0.000 1.891 247 H HN 0.188 nan 8.280 nan 0.000 0.687 248 R N 1.071 121.889 120.500 0.530 0.000 2.208 248 R HA -0.264 4.083 4.340 0.011 0.000 0.262 248 R C 0.967 177.544 176.300 0.461 0.000 1.166 248 R CA 2.020 58.538 56.100 0.696 0.000 0.987 248 R CB -0.252 30.384 30.300 0.559 0.000 0.887 248 R HN 0.047 nan 8.270 nan 0.000 0.459 249 E N 1.043 121.398 120.200 0.258 0.000 2.082 249 E HA -0.224 4.133 4.350 0.011 0.000 0.215 249 E C 1.939 178.549 176.600 0.016 0.000 1.048 249 E CA 2.195 58.667 56.400 0.120 0.000 0.869 249 E CB -0.417 29.330 29.700 0.079 0.000 0.773 249 E HN 0.387 nan 8.360 nan 0.000 0.466 250 I N -0.065 120.430 120.570 -0.124 0.000 2.113 250 I HA -0.295 3.881 4.170 0.011 0.000 0.242 250 I C 2.134 178.030 176.117 -0.367 0.000 1.064 250 I CA 1.555 62.638 61.300 -0.362 0.000 1.320 250 I CB -0.584 37.005 38.000 -0.685 0.000 1.028 250 I HN 0.090 nan 8.210 nan 0.000 0.406 251 F N 0.209 120.175 119.950 0.027 0.000 2.146 251 F HA -0.136 4.396 4.527 0.009 0.000 0.298 251 F C 2.496 178.254 175.800 -0.070 0.000 1.096 251 F CA 0.922 58.900 58.000 -0.036 0.000 1.275 251 F CB -0.716 38.238 39.000 -0.078 0.000 1.008 251 F HN 0.018 nan 8.300 nan 0.000 0.480 252 E N 0.540 120.821 120.200 0.134 0.000 2.171 252 E HA -0.224 4.132 4.350 0.011 0.000 0.197 252 E C 1.993 178.608 176.600 0.024 0.000 0.997 252 E CA 1.201 57.635 56.400 0.057 0.000 0.810 252 E CB -0.286 29.458 29.700 0.075 0.000 0.738 252 E HN 0.388 nan 8.360 nan 0.000 0.467 253 E N 0.545 120.747 120.200 0.003 0.000 2.046 253 E HA -0.036 4.321 4.350 0.011 0.000 0.190 253 E C 2.060 178.680 176.600 0.033 0.000 0.982 253 E CA 0.761 57.157 56.400 -0.007 0.000 0.800 253 E CB -0.065 29.590 29.700 -0.074 0.000 0.756 253 E HN 0.142 nan 8.360 nan 0.000 0.449 254 R N -0.473 120.029 120.500 0.002 0.000 2.105 254 R HA -0.084 4.262 4.340 0.011 0.000 0.239 254 R C 2.255 178.734 176.300 0.298 0.000 1.135 254 R CA 1.708 57.863 56.100 0.091 0.000 0.967 254 R CB -0.500 29.868 30.300 0.112 0.000 0.861 254 R HN 0.154 nan 8.270 nan 0.000 0.442 255 T N 0.942 115.603 114.554 0.178 0.000 2.821 255 T HA -0.134 4.222 4.350 0.011 0.000 0.267 255 T C 1.707 176.519 174.700 0.186 0.000 1.046 255 T CA 1.172 63.362 62.100 0.151 0.000 1.139 255 T CB -0.026 68.751 68.868 -0.151 0.000 0.871 255 T HN 0.274 nan 8.240 nan 0.000 0.454 256 K N 0.250 120.728 120.400 0.130 0.000 2.032 256 K HA -0.125 4.201 4.320 0.011 0.000 0.209 256 K C 2.064 178.764 176.600 0.166 0.000 1.048 256 K CA 1.389 57.740 56.287 0.108 0.000 0.927 256 K CB -0.350 32.196 32.500 0.077 0.000 0.712 256 K HN 0.318 nan 8.250 nan 0.000 0.441 257 F N 1.836 121.831 119.950 0.076 0.000 2.046 257 F HA -0.233 4.301 4.527 0.012 0.000 0.297 257 F C 1.809 177.685 175.800 0.126 0.000 1.123 257 F CA 1.838 59.897 58.000 0.098 0.000 1.199 257 F CB -0.360 38.714 39.000 0.123 0.000 0.972 257 F HN -0.011 nan 8.300 nan 0.000 0.474 258 I N 0.669 121.490 120.570 0.419 0.000 2.151 258 I HA -0.328 3.848 4.170 0.011 0.000 0.243 258 I C 2.567 178.700 176.117 0.028 0.000 1.080 258 I CA 1.854 63.291 61.300 0.228 0.000 1.339 258 I CB -1.069 37.180 38.000 0.415 0.000 1.039 258 I HN 0.344 nan 8.210 nan 0.000 0.409 259 V N -1.040 118.938 119.914 0.107 0.000 2.427 259 V HA -0.213 3.914 4.120 0.011 0.000 0.248 259 V C 2.101 178.159 176.094 -0.060 0.000 1.051 259 V CA 1.677 63.996 62.300 0.032 0.000 1.048 259 V CB -0.840 31.028 31.823 0.074 0.000 0.666 259 V HN 0.427 nan 8.190 nan 0.000 0.456 260 E N 0.295 120.445 120.200 -0.084 0.000 2.072 260 E HA -0.230 4.127 4.350 0.011 0.000 0.191 260 E C 2.197 178.674 176.600 -0.205 0.000 0.985 260 E CA 1.449 57.773 56.400 -0.126 0.000 0.801 260 E CB -0.152 29.477 29.700 -0.117 0.000 0.750 260 E HN 0.673 nan 8.360 nan 0.000 0.452 261 E N 0.985 120.977 120.200 -0.346 0.000 2.338 261 E HA -0.145 4.211 4.350 0.011 0.000 0.197 261 E C 1.803 178.269 176.600 -0.224 0.000 1.007 261 E CA 0.776 56.941 56.400 -0.392 0.000 0.849 261 E CB 0.066 29.368 29.700 -0.665 0.000 0.774 261 E HN 0.082 nan 8.360 nan 0.000 0.506 262 R N -0.041 120.351 120.500 -0.180 0.000 2.048 262 R HA -0.042 4.305 4.340 0.011 0.000 0.224 262 R C 1.758 177.981 176.300 -0.127 0.000 1.163 262 R CA 0.985 56.992 56.100 -0.154 0.000 0.956 262 R CB -0.101 30.100 30.300 -0.165 0.000 0.849 262 R HN 0.022 nan 8.270 nan 0.000 0.435 263 E N 0.950 121.085 120.200 -0.108 0.000 2.147 263 E HA -0.265 4.092 4.350 0.011 0.000 0.199 263 E C 1.913 178.467 176.600 -0.076 0.000 1.005 263 E CA 1.112 57.462 56.400 -0.082 0.000 0.810 263 E CB -0.343 29.318 29.700 -0.064 0.000 0.736 263 E HN 0.342 nan 8.360 nan 0.000 0.460 264 R N 0.256 120.701 120.500 -0.091 0.000 2.073 264 R HA -0.073 4.274 4.340 0.011 0.000 0.234 264 R C 2.356 178.610 176.300 -0.075 0.000 1.134 264 R CA 1.539 57.591 56.100 -0.080 0.000 0.952 264 R CB -0.287 29.953 30.300 -0.099 0.000 0.850 264 R HN 0.164 nan 8.270 nan 0.000 0.433 265 M N 0.766 120.310 119.600 -0.094 0.000 2.159 265 M HA -0.133 4.354 4.480 0.011 0.000 0.263 265 M C 1.912 178.162 176.300 -0.084 0.000 1.063 265 M CA 1.682 56.926 55.300 -0.093 0.000 1.110 265 M CB 0.129 32.662 32.600 -0.111 0.000 1.374 265 M HN 0.050 nan 8.290 nan 0.000 0.411 266 K N -0.893 119.461 120.400 -0.077 0.000 2.025 266 K HA -0.066 4.260 4.320 0.011 0.000 0.207 266 K C 1.984 178.565 176.600 -0.031 0.000 1.049 266 K CA 1.696 57.949 56.287 -0.057 0.000 0.933 266 K CB -0.270 32.197 32.500 -0.055 0.000 0.714 266 K HN 0.289 nan 8.250 nan 0.000 0.438 267 S N 1.203 116.885 115.700 -0.030 0.000 2.368 267 S HA -0.148 4.329 4.470 0.011 0.000 0.225 267 S C 2.157 176.754 174.600 -0.004 0.000 1.030 267 S CA 1.275 59.467 58.200 -0.013 0.000 0.999 267 S CB -0.214 62.975 63.200 -0.018 0.000 0.844 267 S HN 0.424 nan 8.310 nan 0.000 0.459 268 A N 1.250 124.059 122.820 -0.018 0.000 1.933 268 A HA 0.030 4.357 4.320 0.011 0.000 0.218 268 A C 2.114 179.701 177.584 0.006 0.000 1.175 268 A CA 1.051 53.083 52.037 -0.009 0.000 0.628 268 A CB -0.613 18.371 19.000 -0.027 0.000 0.814 268 A HN 0.446 nan 8.150 nan 0.000 0.444 269 L N -1.359 119.853 121.223 -0.018 0.000 2.072 269 L HA -0.135 4.212 4.340 0.011 0.000 0.205 269 L C 2.872 179.809 176.870 0.112 0.000 1.079 269 L CA 1.186 56.020 54.840 -0.009 0.000 0.752 269 L CB -0.431 41.566 42.059 -0.104 0.000 0.906 269 L HN 0.342 nan 8.230 nan 0.000 0.436 270 R N 0.077 120.622 120.500 0.075 0.000 2.080 270 R HA -0.198 4.149 4.340 0.011 0.000 0.236 270 R C 2.206 178.558 176.300 0.088 0.000 1.137 270 R CA 1.732 57.885 56.100 0.088 0.000 0.943 270 R CB -0.336 29.994 30.300 0.050 0.000 0.846 270 R HN 0.399 nan 8.270 nan 0.000 0.431 271 E N 0.336 120.574 120.200 0.064 0.000 2.070 271 E HA -0.255 4.102 4.350 0.011 0.000 0.197 271 E C 1.894 178.542 176.600 0.079 0.000 1.004 271 E CA 1.611 58.044 56.400 0.055 0.000 0.805 271 E CB -0.163 29.560 29.700 0.039 0.000 0.744 271 E HN 0.296 nan 8.360 nan 0.000 0.451 272 M N -0.770 118.908 119.600 0.129 0.000 2.623 272 M HA -0.080 4.406 4.480 0.011 0.000 0.258 272 M C 1.110 177.499 176.300 0.148 0.000 1.067 272 M CA 1.154 56.565 55.300 0.186 0.000 1.068 272 M CB 0.200 32.995 32.600 0.325 0.000 1.409 272 M HN 0.363 nan 8.290 nan 0.000 0.504 273 G N -0.866 108.004 108.800 0.115 0.000 2.132 273 G HA2 -0.271 3.696 3.960 0.011 0.000 0.234 273 G HA3 -0.271 3.696 3.960 0.011 0.000 0.234 273 G C -0.287 174.608 174.900 -0.009 0.000 0.989 273 G CA -0.524 44.591 45.100 0.025 0.000 0.676 273 G HN 0.428 nan 8.290 nan 0.000 0.522 274 Y N -0.170 120.147 120.300 0.029 0.000 2.307 274 Y HA 0.572 5.129 4.550 0.011 0.000 0.324 274 Y C 1.216 177.153 175.900 0.062 0.000 1.238 274 Y CA -0.512 57.613 58.100 0.042 0.000 1.280 274 Y CB 0.771 39.250 38.460 0.031 0.000 1.248 274 Y HN 0.123 nan 8.280 nan 0.000 0.508 275 R N 4.677 125.339 120.500 0.269 0.000 2.204 275 R HA 0.345 4.692 4.340 0.011 0.000 0.341 275 R C -0.860 175.696 176.300 0.425 0.000 1.035 275 R CA -0.362 55.886 56.100 0.246 0.000 0.887 275 R CB -0.140 30.246 30.300 0.142 0.000 1.114 275 R HN 0.649 nan 8.270 nan 0.000 0.473 276 I N 0.302 121.068 120.570 0.326 0.000 3.436 276 I HA 0.600 4.776 4.170 0.011 0.000 0.300 276 I C -0.185 176.123 176.117 0.318 0.000 1.131 276 I CA -0.822 60.653 61.300 0.291 0.000 1.001 276 I CB 1.171 39.240 38.000 0.116 0.000 1.305 276 I HN 0.508 nan 8.210 nan 0.000 0.494 277 T N -1.378 113.292 114.554 0.194 0.000 2.949 277 T HA 0.377 4.734 4.350 0.011 0.000 0.287 277 T C -0.208 174.514 174.700 0.037 0.000 1.034 277 T CA -0.457 61.727 62.100 0.139 0.000 1.018 277 T CB 1.401 70.312 68.868 0.072 0.000 1.135 277 T HN 0.588 nan 8.240 nan 0.000 0.532 278 D N 1.444 121.849 120.400 0.008 0.000 2.896 278 D HA 0.172 4.818 4.640 0.011 0.000 0.240 278 D C 0.128 176.368 176.300 -0.100 0.000 1.193 278 D CA -0.025 53.953 54.000 -0.037 0.000 0.983 278 D CB -0.342 40.443 40.800 -0.025 0.000 1.074 278 D HN 0.522 nan 8.370 nan 0.000 0.496 279 S N 1.132 116.745 115.700 -0.146 0.000 2.537 279 S HA 0.080 4.557 4.470 0.011 0.000 0.286 279 S C 0.856 175.255 174.600 -0.335 0.000 1.299 279 S CA -0.118 57.902 58.200 -0.300 0.000 1.067 279 S CB 0.330 63.278 63.200 -0.421 0.000 0.864 279 S HN 0.250 nan 8.310 nan 0.000 0.494 280 R N 3.506 123.777 120.500 -0.381 0.000 2.700 280 R HA 0.291 4.638 4.340 0.011 0.000 0.399 280 R C 0.602 176.745 176.300 -0.262 0.000 1.115 280 R CA -0.051 55.890 56.100 -0.265 0.000 1.058 280 R CB 0.328 30.468 30.300 -0.268 0.000 1.389 280 R HN 0.665 nan 8.270 nan 0.000 0.582 281 G N 0.555 108.987 108.800 -0.614 0.000 3.175 281 G HA2 0.093 4.060 3.960 0.011 0.000 0.255 281 G HA3 0.093 4.060 3.960 0.011 0.000 0.255 281 G C -0.008 174.373 174.900 -0.864 0.000 1.352 281 G CA -0.563 44.119 45.100 -0.697 0.000 1.037 281 G HN 0.202 nan 8.290 nan 0.000 0.556 282 N N -0.417 117.708 118.700 -0.959 0.000 2.597 282 N HA 0.251 4.998 4.740 0.011 0.000 0.269 282 N C -0.681 174.624 175.510 -0.341 0.000 1.204 282 N CA -0.284 52.237 53.050 -0.881 0.000 0.947 282 N CB -0.537 37.196 38.487 -1.257 0.000 1.258 282 N HN 0.460 nan 8.380 nan 0.000 0.508 283 F N -2.543 117.189 119.950 -0.364 0.000 2.773 283 F HA 0.640 5.176 4.527 0.016 0.000 0.314 283 F C -1.380 174.294 175.800 -0.211 0.000 1.160 283 F CA -1.601 56.242 58.000 -0.262 0.000 0.920 283 F CB 0.671 39.517 39.000 -0.257 0.000 1.323 283 F HN -0.124 nan 8.300 nan 0.000 0.457 284 V N -0.407 119.545 119.914 0.064 0.000 2.735 284 V HA 0.750 4.876 4.120 0.011 0.000 0.310 284 V C -1.676 174.480 176.094 0.103 0.000 1.061 284 V CA -0.886 61.410 62.300 -0.008 0.000 0.913 284 V CB 1.839 33.607 31.823 -0.091 0.000 1.005 284 V HN 0.965 nan 8.190 nan 0.000 0.428 285 F N 3.909 123.815 119.950 -0.073 0.000 2.467 285 F HA 0.772 5.306 4.527 0.011 0.000 0.336 285 F C -0.359 175.293 175.800 -0.247 0.000 1.123 285 F CA -0.808 57.086 58.000 -0.176 0.000 0.964 285 F CB 1.958 40.793 39.000 -0.275 0.000 1.136 285 F HN 0.658 nan 8.300 nan 0.000 0.447 286 V N 7.912 127.360 119.914 -0.776 0.000 2.376 286 V HA 0.470 4.597 4.120 0.011 0.000 0.287 286 V C -1.040 174.800 176.094 -0.423 0.000 1.015 286 V CA -0.577 61.483 62.300 -0.400 0.000 0.834 286 V CB 0.316 31.983 31.823 -0.260 0.000 1.001 286 V HN 0.611 nan 8.190 nan 0.000 0.428 287 F N 6.786 126.725 119.950 -0.019 0.000 2.563 287 F HA 0.530 5.062 4.527 0.009 0.000 0.363 287 F C 0.658 176.485 175.800 0.045 0.000 1.123 287 F CA 0.410 58.458 58.000 0.079 0.000 1.307 287 F CB 0.653 39.749 39.000 0.159 0.000 1.115 287 F HN 0.362 nan 8.300 nan 0.000 0.592 288 M N 1.930 121.664 119.600 0.224 0.000 2.322 288 M HA 0.168 4.655 4.480 0.011 0.000 0.285 288 M C -0.938 175.438 176.300 0.126 0.000 1.119 288 M CA -0.490 54.895 55.300 0.142 0.000 0.953 288 M CB 2.488 35.133 32.600 0.074 0.000 1.701 288 M HN 0.527 nan 8.290 nan 0.000 0.479 289 E N 3.336 123.595 120.200 0.098 0.000 1.775 289 E HA 0.067 4.423 4.350 0.011 0.000 0.266 289 E C -0.018 176.624 176.600 0.069 0.000 1.191 289 E CA -0.132 56.316 56.400 0.080 0.000 1.048 289 E CB 0.117 29.850 29.700 0.055 0.000 1.081 289 E HN 0.460 nan 8.360 nan 0.000 0.434 290 K N 0.841 121.285 120.400 0.073 0.000 4.389 290 K HA -0.345 3.982 4.320 0.011 0.000 0.336 290 K C 1.230 177.863 176.600 0.054 0.000 0.673 290 K CA 2.103 58.426 56.287 0.061 0.000 1.208 290 K CB -0.790 31.745 32.500 0.057 0.000 0.819 290 K HN 0.300 nan 8.250 nan 0.000 0.767 291 E N 1.067 121.298 120.200 0.051 0.000 2.448 291 E HA -0.205 4.152 4.350 0.011 0.000 0.203 291 E C 1.722 178.362 176.600 0.066 0.000 1.046 291 E CA 1.617 58.047 56.400 0.051 0.000 0.871 291 E CB -0.158 29.566 29.700 0.041 0.000 0.790 291 E HN 0.768 nan 8.360 nan 0.000 0.545 292 E N -0.306 119.940 120.200 0.077 0.000 2.421 292 E HA -0.014 4.343 4.350 0.011 0.000 0.209 292 E C 1.928 178.594 176.600 0.110 0.000 0.871 292 E CA -0.060 56.409 56.400 0.116 0.000 1.064 292 E CB -0.193 29.572 29.700 0.108 0.000 1.075 292 E HN -0.000 nan 8.360 nan 0.000 0.513 293 K N 1.556 121.994 120.400 0.063 0.000 2.026 293 K HA -0.184 4.143 4.320 0.011 0.000 0.208 293 K C 1.823 178.423 176.600 0.000 0.000 1.048 293 K CA 1.817 58.115 56.287 0.018 0.000 0.929 293 K CB -0.028 32.488 32.500 0.026 0.000 0.713 293 K HN 0.122 nan 8.250 nan 0.000 0.439 294 E N 0.328 120.546 120.200 0.031 0.000 2.085 294 E HA -0.182 4.175 4.350 0.011 0.000 0.194 294 E C 2.277 178.911 176.600 0.057 0.000 0.994 294 E CA 1.094 57.513 56.400 0.031 0.000 0.801 294 E CB -0.030 29.694 29.700 0.039 0.000 0.743 294 E HN 0.308 nan 8.360 nan 0.000 0.453 295 R N 0.595 121.162 120.500 0.112 0.000 2.103 295 R HA -0.150 4.197 4.340 0.011 0.000 0.242 295 R C 2.518 178.930 176.300 0.186 0.000 1.142 295 R CA 0.996 57.222 56.100 0.211 0.000 0.960 295 R CB -0.433 30.083 30.300 0.361 0.000 0.858 295 R HN 0.219 nan 8.270 nan 0.000 0.439 296 L N 1.319 122.500 121.223 -0.069 0.000 2.046 296 L HA -0.187 4.160 4.340 0.011 0.000 0.208 296 L C 1.941 178.739 176.870 -0.121 0.000 1.077 296 L CA 1.745 56.346 54.840 -0.398 0.000 0.747 296 L CB -0.637 41.110 42.059 -0.520 0.000 0.896 296 L HN 0.290 nan 8.230 nan 0.000 0.432 297 L N -0.269 120.915 121.223 -0.065 0.000 1.976 297 L HA -0.221 4.126 4.340 0.011 0.000 0.209 297 L C 2.659 179.529 176.870 0.001 0.000 1.071 297 L CA 1.472 56.287 54.840 -0.043 0.000 0.746 297 L CB -0.651 41.386 42.059 -0.036 0.000 0.890 297 L HN 0.294 nan 8.230 nan 0.000 0.432 298 E N -0.738 119.488 120.200 0.042 0.000 2.204 298 E HA -0.280 4.077 4.350 0.011 0.000 0.195 298 E C 1.966 178.623 176.600 0.096 0.000 0.990 298 E CA 1.177 57.613 56.400 0.060 0.000 0.821 298 E CB 0.005 29.750 29.700 0.075 0.000 0.750 298 E HN 0.478 nan 8.360 nan 0.000 0.477 299 H N 0.115 119.214 119.070 0.048 0.000 2.395 299 H HA 0.027 4.590 4.556 0.011 0.000 0.299 299 H C 2.032 177.379 175.328 0.031 0.000 1.070 299 H CA 1.147 57.247 56.048 0.087 0.000 1.356 299 H CB -0.071 29.811 29.762 0.201 0.000 1.401 299 H HN 0.060 nan 8.280 nan 0.000 0.524 300 L N -0.271 120.888 121.223 -0.107 0.000 2.068 300 L HA -0.032 4.315 4.340 0.011 0.000 0.204 300 L C 2.666 179.467 176.870 -0.115 0.000 1.076 300 L CA 1.215 55.960 54.840 -0.159 0.000 0.753 300 L CB -0.322 41.673 42.059 -0.106 0.000 0.910 300 L HN 0.211 nan 8.230 nan 0.000 0.439 301 R N -0.536 119.925 120.500 -0.064 0.000 2.241 301 R HA -0.136 4.211 4.340 0.011 0.000 0.224 301 R C 1.886 178.160 176.300 -0.043 0.000 1.101 301 R CA 1.427 57.504 56.100 -0.039 0.000 0.995 301 R CB -0.066 30.224 30.300 -0.017 0.000 0.870 301 R HN 0.221 nan 8.270 nan 0.000 0.463 302 T N 0.206 114.718 114.554 -0.069 0.000 2.937 302 T HA 0.047 4.404 4.350 0.011 0.000 0.260 302 T C 1.026 175.671 174.700 -0.093 0.000 1.051 302 T CA 0.749 62.810 62.100 -0.065 0.000 1.141 302 T CB 0.182 69.015 68.868 -0.058 0.000 0.879 302 T HN 0.070 nan 8.240 nan 0.000 0.459 303 K N 1.855 122.163 120.400 -0.153 0.000 2.500 303 K HA 0.228 4.555 4.320 0.011 0.000 0.206 303 K C -0.124 176.431 176.600 -0.076 0.000 1.034 303 K CA -0.107 56.105 56.287 -0.126 0.000 1.179 303 K CB -0.488 31.898 32.500 -0.189 0.000 0.884 303 K HN 0.501 nan 8.250 nan 0.000 0.493 304 N N 0.297 118.963 118.700 -0.055 0.000 2.727 304 N HA -0.161 4.586 4.740 0.011 0.000 0.251 304 N C -1.166 174.331 175.510 -0.021 0.000 1.040 304 N CA -0.016 53.017 53.050 -0.028 0.000 0.712 304 N CB -0.996 37.480 38.487 -0.018 0.000 0.912 304 N HN -0.104 nan 8.380 nan 0.000 0.545 305 V N 0.122 120.016 119.914 -0.034 0.000 2.638 305 V HA 0.824 4.951 4.120 0.011 0.000 0.306 305 V C -0.138 175.938 176.094 -0.030 0.000 1.052 305 V CA -0.766 61.514 62.300 -0.034 0.000 0.885 305 V CB 1.971 33.754 31.823 -0.068 0.000 0.999 305 V HN 0.339 nan 8.190 nan 0.000 0.424 306 A N 4.185 126.993 122.820 -0.020 0.000 2.343 306 A HA 0.954 5.281 4.320 0.011 0.000 0.316 306 A C -0.745 176.722 177.584 -0.196 0.000 1.104 306 A CA -0.599 51.409 52.037 -0.048 0.000 0.768 306 A CB 1.732 20.812 19.000 0.133 0.000 1.213 306 A HN 1.620 nan 8.150 nan 0.000 0.456 307 V N 0.075 119.878 119.914 -0.184 0.000 2.808 307 V HA 0.797 4.924 4.120 0.011 0.000 0.308 307 V C -0.392 175.589 176.094 -0.188 0.000 1.099 307 V CA -1.148 61.025 62.300 -0.211 0.000 0.920 307 V CB 1.472 33.193 31.823 -0.170 0.000 1.014 307 V HN 0.983 nan 8.190 nan 0.000 0.425 308 R N 2.942 123.326 120.500 -0.193 0.000 2.484 308 R HA 0.399 4.746 4.340 0.011 0.000 0.293 308 R C 0.196 176.388 176.300 -0.181 0.000 1.023 308 R CA 1.049 57.029 56.100 -0.200 0.000 1.037 308 R CB 0.450 30.658 30.300 -0.153 0.000 0.951 308 R HN 1.130 nan 8.270 nan 0.000 0.418 309 S N 4.040 119.577 115.700 -0.272 0.000 2.480 309 S HA 0.591 5.068 4.470 0.011 0.000 0.286 309 S C -0.905 173.495 174.600 -0.334 0.000 1.180 309 S CA -0.521 57.563 58.200 -0.193 0.000 1.075 309 S CB 0.125 63.242 63.200 -0.137 0.000 0.996 309 S HN 0.429 nan 8.310 nan 0.000 0.487 310 F N 2.213 122.177 119.950 0.023 0.000 2.712 310 F HA 0.596 5.131 4.527 0.014 0.000 0.367 310 F C 1.571 177.435 175.800 0.106 0.000 1.132 310 F CA -1.075 56.982 58.000 0.095 0.000 1.066 310 F CB 0.847 39.992 39.000 0.243 0.000 1.416 310 F HN 0.519 nan 8.300 nan 0.000 0.515 311 R N 0.260 120.980 120.500 0.366 0.000 2.061 311 R HA -0.091 4.256 4.340 0.011 0.000 0.230 311 R C 1.226 177.681 176.300 0.258 0.000 1.140 311 R CA 1.717 57.960 56.100 0.239 0.000 0.940 311 R CB -0.073 30.348 30.300 0.201 0.000 0.839 311 R HN 0.561 nan 8.270 nan 0.000 0.429 312 E N -0.454 119.953 120.200 0.346 0.000 2.502 312 E HA 0.126 4.483 4.350 0.011 0.000 0.194 312 E C 0.766 177.614 176.600 0.413 0.000 1.062 312 E CA 0.697 57.341 56.400 0.407 0.000 0.867 312 E CB 0.877 30.874 29.700 0.496 0.000 0.888 312 E HN 0.560 nan 8.360 nan 0.000 0.510 313 G N -0.238 108.744 108.800 0.304 0.000 2.512 313 G HA2 0.261 4.228 3.960 0.011 0.000 0.181 313 G HA3 0.261 4.228 3.960 0.011 0.000 0.181 313 G C -1.281 173.480 174.900 -0.231 0.000 1.173 313 G CA -0.192 44.861 45.100 -0.078 0.000 0.988 313 G HN 0.180 nan 8.290 nan 0.000 0.485 314 V N -2.248 117.273 119.914 -0.654 0.000 2.823 314 V HA 0.908 5.034 4.120 0.011 0.000 0.312 314 V C -0.463 175.266 176.094 -0.609 0.000 1.072 314 V CA -1.147 60.907 62.300 -0.410 0.000 0.937 314 V CB 2.004 33.661 31.823 -0.277 0.000 1.013 314 V HN 0.852 nan 8.190 nan 0.000 0.430 315 R N 3.326 123.761 120.500 -0.108 0.000 2.295 315 R HA 0.615 4.961 4.340 0.011 0.000 0.324 315 R C -1.459 174.795 176.300 -0.075 0.000 0.968 315 R CA -0.716 55.377 56.100 -0.011 0.000 0.837 315 R CB 1.509 31.916 30.300 0.179 0.000 1.133 315 R HN 0.761 nan 8.270 nan 0.000 0.450 316 I N 3.745 124.271 120.570 -0.074 0.000 2.355 316 I HA 0.182 4.359 4.170 0.011 0.000 0.288 316 I C 0.512 176.610 176.117 -0.032 0.000 0.999 316 I CA -0.524 60.720 61.300 -0.094 0.000 1.163 316 I CB 1.470 39.393 38.000 -0.128 0.000 1.316 316 I HN 0.416 nan 8.210 nan 0.000 0.454 317 T N 6.912 121.425 114.554 -0.069 0.000 2.913 317 T HA 0.409 4.765 4.350 0.011 0.000 0.297 317 T C 0.668 175.334 174.700 -0.056 0.000 1.029 317 T CA -0.136 61.943 62.100 -0.035 0.000 1.104 317 T CB 0.792 69.611 68.868 -0.082 0.000 0.964 317 T HN 0.271 nan 8.240 nan 0.000 0.532 318 I N 3.002 123.538 120.570 -0.058 0.000 2.379 318 I HA 0.336 4.513 4.170 0.011 0.000 0.290 318 I C 1.187 177.277 176.117 -0.045 0.000 1.063 318 I CA -0.044 61.216 61.300 -0.067 0.000 1.351 318 I CB 0.397 38.341 38.000 -0.094 0.000 1.410 318 I HN 0.719 nan 8.210 nan 0.000 0.505 319 G N 6.005 114.780 108.800 -0.043 0.000 2.890 319 G HA2 0.408 4.375 3.960 0.011 0.000 0.189 319 G HA3 0.408 4.375 3.960 0.011 0.000 0.189 319 G C -0.436 174.442 174.900 -0.035 0.000 1.342 319 G CA -0.741 44.319 45.100 -0.067 0.000 1.026 319 G HN 0.453 nan 8.290 nan 0.000 0.579 320 K N 0.322 120.674 120.400 -0.081 0.000 2.326 320 K HA 0.140 4.467 4.320 0.011 0.000 0.275 320 K C 1.560 178.245 176.600 0.141 0.000 1.018 320 K CA -0.389 55.896 56.287 -0.004 0.000 0.962 320 K CB 1.202 33.672 32.500 -0.050 0.000 0.953 320 K HN 0.332 nan 8.250 nan 0.000 0.475 321 R N 2.142 122.839 120.500 0.328 0.000 2.191 321 R HA -0.296 4.051 4.340 0.011 0.000 0.248 321 R C 1.807 178.176 176.300 0.116 0.000 1.127 321 R CA 2.310 58.568 56.100 0.264 0.000 0.943 321 R CB -0.929 29.566 30.300 0.324 0.000 0.891 321 R HN 0.775 nan 8.270 nan 0.000 0.439 322 E N 0.966 121.223 120.200 0.095 0.000 2.204 322 E HA -0.202 4.155 4.350 0.011 0.000 0.195 322 E C 1.353 177.971 176.600 0.030 0.000 0.990 322 E CA 1.297 57.729 56.400 0.054 0.000 0.821 322 E CB -0.191 29.537 29.700 0.047 0.000 0.750 322 E HN 0.359 nan 8.360 nan 0.000 0.477 323 E N 1.244 121.459 120.200 0.024 0.000 2.046 323 E HA -0.051 4.305 4.350 0.011 0.000 0.190 323 E C 1.879 178.471 176.600 -0.012 0.000 0.982 323 E CA 0.756 57.155 56.400 -0.000 0.000 0.800 323 E CB -0.338 29.355 29.700 -0.012 0.000 0.756 323 E HN 0.311 nan 8.360 nan 0.000 0.449 324 N N 1.270 119.966 118.700 -0.008 0.000 2.043 324 N HA -0.162 4.585 4.740 0.011 0.000 0.193 324 N C 1.328 176.820 175.510 -0.030 0.000 1.037 324 N CA 1.457 54.489 53.050 -0.031 0.000 0.851 324 N CB -0.526 37.939 38.487 -0.036 0.000 1.027 324 N HN 0.156 nan 8.380 nan 0.000 0.422 325 D N 0.957 121.351 120.400 -0.010 0.000 2.158 325 D HA -0.155 4.492 4.640 0.011 0.000 0.197 325 D C 1.933 178.230 176.300 -0.006 0.000 0.995 325 D CA 0.688 54.685 54.000 -0.006 0.000 0.846 325 D CB -0.191 40.616 40.800 0.011 0.000 0.941 325 D HN 0.241 nan 8.370 nan 0.000 0.456 326 M N -0.099 119.498 119.600 -0.006 0.000 2.067 326 M HA -0.167 4.319 4.480 0.011 0.000 0.260 326 M C 1.709 178.000 176.300 -0.015 0.000 1.069 326 M CA 1.240 56.537 55.300 -0.005 0.000 1.117 326 M CB -0.041 32.554 32.600 -0.008 0.000 1.334 326 M HN -0.019 nan 8.290 nan 0.000 0.407 327 I N 1.279 121.827 120.570 -0.038 0.000 2.151 327 I HA -0.337 3.840 4.170 0.011 0.000 0.243 327 I C 2.425 178.503 176.117 -0.066 0.000 1.080 327 I CA 1.626 62.888 61.300 -0.064 0.000 1.339 327 I CB -1.426 36.519 38.000 -0.091 0.000 1.039 327 I HN 0.438 nan 8.210 nan 0.000 0.409 328 L N -0.351 120.838 121.223 -0.058 0.000 2.079 328 L HA -0.222 4.125 4.340 0.011 0.000 0.210 328 L C 2.732 179.595 176.870 -0.010 0.000 1.081 328 L CA 1.247 56.055 54.840 -0.054 0.000 0.752 328 L CB -0.592 41.442 42.059 -0.042 0.000 0.896 328 L HN 0.188 nan 8.230 nan 0.000 0.433 329 R N -0.389 120.117 120.500 0.010 0.000 2.075 329 R HA -0.128 4.219 4.340 0.011 0.000 0.232 329 R C 2.372 178.722 176.300 0.083 0.000 1.126 329 R CA 1.100 57.226 56.100 0.043 0.000 0.963 329 R CB -0.052 30.273 30.300 0.041 0.000 0.858 329 R HN 0.319 nan 8.270 nan 0.000 0.435 330 E N 0.788 121.038 120.200 0.084 0.000 2.028 330 E HA -0.160 4.196 4.350 0.011 0.000 0.191 330 E C 2.043 178.747 176.600 0.174 0.000 0.988 330 E CA 0.999 57.501 56.400 0.169 0.000 0.799 330 E CB -0.284 29.494 29.700 0.130 0.000 0.755 330 E HN 0.337 nan 8.360 nan 0.000 0.447 331 L N 1.143 122.388 121.223 0.036 0.000 2.447 331 L HA -0.160 4.187 4.340 0.011 0.000 0.225 331 L C 2.426 179.425 176.870 0.215 0.000 1.148 331 L CA 0.816 55.658 54.840 0.003 0.000 0.808 331 L CB -0.286 41.583 42.059 -0.317 0.000 0.928 331 L HN 0.197 nan 8.230 nan 0.000 0.448 332 E N -0.011 120.296 120.200 0.179 0.000 2.086 332 E HA -0.141 4.216 4.350 0.011 0.000 0.190 332 E C 1.672 178.393 176.600 0.202 0.000 0.975 332 E CA 0.394 56.908 56.400 0.191 0.000 0.813 332 E CB 0.318 30.084 29.700 0.111 0.000 0.768 332 E HN 0.197 nan 8.360 nan 0.000 0.457 333 V N 1.158 121.197 119.914 0.208 0.000 3.458 333 V HA -0.011 4.115 4.120 0.011 0.000 0.318 333 V C -0.095 176.033 176.094 0.057 0.000 1.182 333 V CA 0.799 63.165 62.300 0.110 0.000 1.303 333 V CB -0.736 31.129 31.823 0.069 0.000 1.073 333 V HN 0.287 nan 8.190 nan 0.000 0.418 334 F N 0.349 120.317 119.950 0.030 0.000 2.157 334 F HA 0.565 5.099 4.527 0.012 0.000 0.277 334 F C 0.823 176.619 175.800 -0.007 0.000 0.904 334 F CA 0.702 58.714 58.000 0.020 0.000 1.121 334 F CB 0.252 39.305 39.000 0.088 0.000 1.195 334 F HN 0.083 nan 8.300 nan 0.000 0.726 335 K N 0.000 120.529 120.400 0.215 0.000 2.780 335 K HA 0.000 4.327 4.320 0.011 0.000 0.191 335 K CA 0.000 nan 56.287 nan 0.000 0.838 335 K CB 0.000 nan 32.500 nan 0.000 1.064 335 K HN 0.000 nan 8.250 nan 0.000 0.543