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 1pby_1_B DATA FIRST_RESID 1 DATA SEQUENCE RDYILAPARP DKLVVIDTEK MAVDKVITIA DAGPTPMVPM VAPGGRIAYA DATA SEQUENCE TVNKSESLVK IDLVTGETLG RIDLSTPEER VKSLFGAALS PDGKTLAIYE DATA SEQUENCE SPVRLELTHF EVQPTRVALY DAETLSRRKA FEAPRQITML AWARDGSKLY DATA SEQUENCE GLGRDLHVMD PEAGTLVEDK PIQSWEAETY AQPDVLAVWN QHESSGVMAT DATA SEQUENCE PFYTARKDID PADPTAYRTG LLTMDLETGE MAMREVRIMD VFYFSTAVNP DATA SEQUENCE AKTRAFGAYN VLESFDLEKN ASIKRVPLPH SYYSVNVSTD GSTVWLGGAL DATA SEQUENCE GDLAAYDAET LEKKGQVDLP GNASMSLASV RLFTRDE 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 1 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.253 176.300 -0.079 0.000 0.893 1 R CA 0.000 56.085 56.100 -0.024 0.000 0.921 1 R CB 0.000 30.336 30.300 0.060 0.000 0.687 2 D N 2.999 123.264 120.400 -0.225 0.000 2.304 2 D HA 0.399 5.039 4.640 0.000 0.000 0.250 2 D C -0.447 175.479 176.300 -0.624 0.000 1.107 2 D CA 0.656 54.482 54.000 -0.290 0.000 0.885 2 D CB 0.592 41.283 40.800 -0.182 0.000 1.192 2 D HN 0.236 nan 8.370 nan 0.000 0.436 3 Y N 0.232 120.153 120.300 -0.630 0.000 2.581 3 Y HA 0.522 5.072 4.550 0.000 0.000 0.345 3 Y C -0.094 175.374 175.900 -0.721 0.000 1.036 3 Y CA -0.941 56.688 58.100 -0.785 0.000 1.042 3 Y CB 1.542 39.253 38.460 -1.249 0.000 1.289 3 Y HN 0.141 nan 8.280 nan 0.000 0.471 4 I N 2.810 123.217 120.570 -0.271 0.000 2.530 4 I HA 0.346 4.516 4.170 0.000 0.000 0.297 4 I C -1.390 174.822 176.117 0.158 0.000 1.011 4 I CA -1.014 60.209 61.300 -0.128 0.000 1.107 4 I CB 2.004 39.784 38.000 -0.366 0.000 1.285 4 I HN 0.301 nan 8.210 nan 0.000 0.436 5 L N 6.651 128.032 121.223 0.262 0.000 2.295 5 L HA 0.729 5.069 4.340 0.000 0.000 0.281 5 L C -0.429 176.509 176.870 0.113 0.000 1.018 5 L CA -0.138 54.834 54.840 0.219 0.000 0.841 5 L CB 0.912 43.068 42.059 0.162 0.000 1.218 5 L HN 0.647 nan 8.230 nan 0.000 0.424 6 A N 7.456 130.327 122.820 0.084 0.000 2.331 6 A HA 0.901 5.221 4.320 0.000 0.000 0.320 6 A C -2.772 174.856 177.584 0.074 0.000 1.138 6 A CA -1.474 50.612 52.037 0.081 0.000 0.790 6 A CB 0.931 19.975 19.000 0.073 0.000 1.206 6 A HN 0.527 nan 8.150 nan 0.000 0.470 7 P HA 0.442 nan 4.420 nan 0.000 0.275 7 P C -0.629 176.712 177.300 0.069 0.000 1.228 7 P CA 0.017 63.158 63.100 0.068 0.000 0.786 7 P CB 1.579 33.324 31.700 0.076 0.000 0.927 8 A N 3.568 126.418 122.820 0.051 0.000 2.402 8 A HA 0.482 4.802 4.320 0.000 0.000 0.291 8 A C 0.310 177.915 177.584 0.036 0.000 1.051 8 A CA -0.922 51.143 52.037 0.047 0.000 0.716 8 A CB 1.063 20.087 19.000 0.041 0.000 1.223 8 A HN 0.637 nan 8.150 nan 0.000 0.425 9 R N 3.304 123.826 120.500 0.036 0.000 2.734 9 R HA 0.307 4.647 4.340 0.000 0.000 0.266 9 R C -2.030 174.282 176.300 0.020 0.000 1.044 9 R CA -0.509 55.607 56.100 0.028 0.000 1.128 9 R CB 0.496 30.814 30.300 0.030 0.000 1.010 9 R HN 0.408 nan 8.270 nan 0.000 0.461 10 P HA 0.058 nan 4.420 nan 0.000 0.259 10 P C -0.678 176.628 177.300 0.010 0.000 1.233 10 P CA 0.518 63.625 63.100 0.013 0.000 0.827 10 P CB 0.343 32.048 31.700 0.009 0.000 1.154 11 D N -1.233 119.172 120.400 0.008 0.000 2.785 11 D HA 0.182 4.823 4.640 0.000 0.000 0.324 11 D C -0.094 176.208 176.300 0.003 0.000 1.523 11 D CA -0.300 53.702 54.000 0.003 0.000 0.789 11 D CB -0.160 40.639 40.800 -0.001 0.000 1.171 11 D HN 0.028 nan 8.370 nan 0.000 0.447 12 K N 0.132 120.538 120.400 0.010 0.000 2.395 12 K HA 0.704 5.025 4.320 0.000 0.000 0.247 12 K C -0.839 175.770 176.600 0.015 0.000 0.973 12 K CA -0.875 55.417 56.287 0.010 0.000 0.828 12 K CB 2.699 35.207 32.500 0.014 0.000 1.272 12 K HN -0.069 nan 8.250 nan 0.000 0.439 13 L N 2.029 123.258 121.223 0.010 0.000 2.376 13 L HA 0.460 4.800 4.340 0.000 0.000 0.275 13 L C -1.090 175.794 176.870 0.023 0.000 0.987 13 L CA -1.160 53.689 54.840 0.015 0.000 0.828 13 L CB 1.984 44.040 42.059 -0.006 0.000 1.249 13 L HN 0.299 nan 8.230 nan 0.000 0.409 14 V N 4.094 124.032 119.914 0.040 0.000 2.398 14 V HA 0.381 4.501 4.120 0.000 0.000 0.286 14 V C 0.050 176.187 176.094 0.071 0.000 1.026 14 V CA -0.705 61.623 62.300 0.046 0.000 0.868 14 V CB 2.161 34.011 31.823 0.044 0.000 0.982 14 V HN 0.387 nan 8.190 nan 0.000 0.443 15 V N 6.455 126.420 119.914 0.086 0.000 2.383 15 V HA 0.442 4.562 4.120 0.000 0.000 0.275 15 V C -0.240 175.924 176.094 0.117 0.000 1.036 15 V CA -0.295 62.096 62.300 0.152 0.000 0.889 15 V CB 1.290 33.216 31.823 0.171 0.000 0.985 15 V HN 0.639 nan 8.190 nan 0.000 0.459 16 I N 4.125 124.740 120.570 0.075 0.000 2.404 16 I HA 0.345 4.516 4.170 0.000 0.000 0.293 16 I C 0.145 176.227 176.117 -0.059 0.000 0.992 16 I CA -0.202 61.087 61.300 -0.019 0.000 1.149 16 I CB 1.585 39.497 38.000 -0.147 0.000 1.315 16 I HN 0.506 nan 8.210 nan 0.000 0.446 17 D N 4.367 124.726 120.400 -0.068 0.000 2.365 17 D HA 0.056 4.697 4.640 0.000 0.000 0.237 17 D C 1.260 177.403 176.300 -0.261 0.000 1.190 17 D CA 0.036 53.876 54.000 -0.268 0.000 0.867 17 D CB 1.180 41.909 40.800 -0.117 0.000 1.050 17 D HN 0.750 nan 8.370 nan 0.000 0.491 18 T N 0.898 115.236 114.554 -0.359 0.000 2.833 18 T HA -0.182 4.168 4.350 0.000 0.000 0.269 18 T C 1.513 176.207 174.700 -0.011 0.000 1.054 18 T CA 1.027 63.049 62.100 -0.130 0.000 1.135 18 T CB 0.029 68.835 68.868 -0.104 0.000 0.869 18 T HN 0.446 nan 8.240 nan 0.000 0.466 19 E N 1.050 121.170 120.200 -0.133 0.000 2.046 19 E HA -0.033 4.317 4.350 0.000 0.000 0.190 19 E C 2.231 178.803 176.600 -0.046 0.000 0.982 19 E CA 0.786 57.138 56.400 -0.081 0.000 0.800 19 E CB 0.047 29.673 29.700 -0.123 0.000 0.756 19 E HN 0.499 nan 8.360 nan 0.000 0.449 20 K N -0.313 120.050 120.400 -0.062 0.000 2.432 20 K HA -0.013 4.307 4.320 0.000 0.000 0.196 20 K C 0.392 176.994 176.600 0.002 0.000 1.038 20 K CA 0.246 56.517 56.287 -0.026 0.000 0.986 20 K CB 0.170 32.656 32.500 -0.023 0.000 0.782 20 K HN 0.067 nan 8.250 nan 0.000 0.485 21 M N -0.712 118.901 119.600 0.022 0.000 2.297 21 M HA -0.264 4.216 4.480 0.000 0.000 0.200 21 M C -0.946 175.387 176.300 0.054 0.000 0.414 21 M CA 0.571 55.920 55.300 0.082 0.000 0.449 21 M CB -1.076 31.571 32.600 0.078 0.000 1.436 21 M HN 0.228 nan 8.290 nan 0.000 0.912 22 A N -1.152 121.683 122.820 0.024 0.000 2.593 22 A HA 0.840 5.160 4.320 0.000 0.000 0.290 22 A C -0.675 176.921 177.584 0.021 0.000 1.126 22 A CA -0.547 51.505 52.037 0.026 0.000 0.695 22 A CB 1.383 20.396 19.000 0.022 0.000 1.290 22 A HN 0.369 nan 8.150 nan 0.000 0.414 23 V N 1.303 121.235 119.914 0.030 0.000 2.572 23 V HA 0.098 4.218 4.120 0.000 0.000 0.291 23 V C 0.969 177.092 176.094 0.049 0.000 1.039 23 V CA 1.235 63.557 62.300 0.037 0.000 1.055 23 V CB 1.092 32.936 31.823 0.035 0.000 0.969 23 V HN 1.112 nan 8.190 nan 0.000 0.482 24 D N 3.019 123.463 120.400 0.074 0.000 2.259 24 D HA 0.097 4.737 4.640 0.000 0.000 0.216 24 D C 0.652 176.989 176.300 0.062 0.000 0.961 24 D CA 0.763 54.819 54.000 0.094 0.000 0.878 24 D CB 0.382 41.289 40.800 0.179 0.000 1.009 24 D HN 0.358 nan 8.370 nan 0.000 0.490 25 K N -0.131 120.301 120.400 0.054 0.000 2.578 25 K HA 0.332 4.652 4.320 0.000 0.000 0.269 25 K C -2.019 174.598 176.600 0.028 0.000 0.941 25 K CA -0.720 55.586 56.287 0.031 0.000 0.847 25 K CB 2.019 34.529 32.500 0.018 0.000 1.397 25 K HN -0.138 nan 8.250 nan 0.000 0.422 26 V N 4.589 124.513 119.914 0.016 0.000 2.378 26 V HA 0.466 4.586 4.120 0.000 0.000 0.288 26 V C -0.222 175.873 176.094 0.002 0.000 1.016 26 V CA -0.878 61.429 62.300 0.013 0.000 0.840 26 V CB 1.227 33.058 31.823 0.014 0.000 0.994 26 V HN 0.518 nan 8.190 nan 0.000 0.431 27 I N 3.953 124.521 120.570 -0.004 0.000 2.336 27 I HA 0.417 4.587 4.170 0.000 0.000 0.292 27 I C 0.625 176.734 176.117 -0.013 0.000 0.991 27 I CA 0.397 61.687 61.300 -0.016 0.000 1.227 27 I CB 1.744 39.724 38.000 -0.032 0.000 1.366 27 I HN 0.509 nan 8.210 nan 0.000 0.466 28 T N 7.130 121.675 114.554 -0.014 0.000 2.795 28 T HA 0.651 5.001 4.350 0.000 0.000 0.282 28 T C 0.003 174.693 174.700 -0.018 0.000 0.980 28 T CA -0.283 61.810 62.100 -0.011 0.000 1.012 28 T CB 0.571 69.434 68.868 -0.008 0.000 0.936 28 T HN 0.238 nan 8.240 nan 0.000 0.457 29 I N 2.389 122.949 120.570 -0.016 0.000 2.441 29 I HA 0.580 4.751 4.170 0.000 0.000 0.295 29 I C 0.554 176.661 176.117 -0.017 0.000 0.994 29 I CA -1.181 60.107 61.300 -0.020 0.000 1.144 29 I CB 1.571 39.558 38.000 -0.022 0.000 1.314 29 I HN 0.619 nan 8.210 nan 0.000 0.445 30 A N 4.026 126.835 122.820 -0.018 0.000 2.371 30 A HA 0.241 4.561 4.320 0.000 0.000 0.257 30 A C 0.258 177.832 177.584 -0.016 0.000 1.089 30 A CA -0.244 51.784 52.037 -0.015 0.000 0.794 30 A CB 0.039 19.029 19.000 -0.016 0.000 1.029 30 A HN 0.926 nan 8.150 nan 0.000 0.488 31 D N 0.276 120.667 120.400 -0.014 0.000 2.697 31 D HA -0.212 4.429 4.640 0.000 0.000 0.235 31 D C 0.746 177.036 176.300 -0.017 0.000 1.167 31 D CA 1.119 55.110 54.000 -0.015 0.000 0.656 31 D CB -1.102 39.689 40.800 -0.016 0.000 1.025 31 D HN 0.819 nan 8.370 nan 0.000 0.419 32 A N -0.200 122.612 122.820 -0.014 0.000 2.259 32 A HA 0.450 4.770 4.320 0.000 0.000 0.213 32 A C 1.478 179.055 177.584 -0.011 0.000 1.209 32 A CA 0.769 52.797 52.037 -0.015 0.000 0.910 32 A CB 0.486 19.478 19.000 -0.013 0.000 0.946 32 A HN 0.398 nan 8.150 nan 0.000 0.497 33 G N 0.779 109.574 108.800 -0.008 0.000 2.720 33 G HA2 0.305 4.266 3.960 0.000 0.000 0.237 33 G HA3 0.305 4.266 3.960 0.000 0.000 0.237 33 G C -0.891 174.004 174.900 -0.008 0.000 1.239 33 G CA -0.070 45.028 45.100 -0.004 0.000 0.847 33 G HN 0.177 nan 8.290 nan 0.000 0.593 34 P HA 0.079 nan 4.420 nan 0.000 0.236 34 P C 0.448 177.756 177.300 0.012 0.000 1.177 34 P CA 0.893 63.997 63.100 0.006 0.000 0.773 34 P CB 0.640 32.346 31.700 0.009 0.000 0.878 35 T N -1.342 113.217 114.554 0.009 0.000 3.168 35 T HA 0.327 4.677 4.350 0.000 0.000 0.373 35 T C -3.300 171.408 174.700 0.013 0.000 1.681 35 T CA -1.094 61.017 62.100 0.019 0.000 1.135 35 T CB 1.150 70.040 68.868 0.036 0.000 1.477 35 T HN -0.351 nan 8.240 nan 0.000 0.480 36 P HA 0.319 nan 4.420 nan 0.000 0.272 36 P C 0.418 177.733 177.300 0.025 0.000 1.223 36 P CA -0.448 62.660 63.100 0.014 0.000 0.784 36 P CB 0.463 32.174 31.700 0.019 0.000 0.923 37 M N 0.756 120.364 119.600 0.014 0.000 3.101 37 M HA 0.129 4.609 4.480 0.000 0.000 0.236 37 M C 0.012 176.342 176.300 0.049 0.000 1.538 37 M CA 1.158 56.472 55.300 0.023 0.000 1.309 37 M CB -0.139 32.441 32.600 -0.034 0.000 1.141 37 M HN -0.040 nan 8.290 nan 0.000 0.579 38 V N 3.933 123.870 119.914 0.038 0.000 2.304 38 V HA 0.363 4.483 4.120 0.000 0.000 0.278 38 V C -2.379 173.752 176.094 0.061 0.000 1.018 38 V CA -1.382 60.955 62.300 0.061 0.000 0.814 38 V CB 1.268 33.130 31.823 0.064 0.000 1.021 38 V HN 0.164 nan 8.190 nan 0.000 0.440 39 P HA 0.655 nan 4.420 nan 0.000 0.285 39 P C -1.104 176.235 177.300 0.066 0.000 1.269 39 P CA -0.771 62.362 63.100 0.056 0.000 0.844 39 P CB 1.927 33.652 31.700 0.041 0.000 1.094 40 M N 0.743 120.387 119.600 0.073 0.000 2.433 40 M HA 0.388 4.868 4.480 0.000 0.000 0.290 40 M C -1.102 175.230 176.300 0.052 0.000 1.173 40 M CA -0.920 54.431 55.300 0.085 0.000 0.905 40 M CB 2.828 35.506 32.600 0.129 0.000 1.692 40 M HN -0.065 nan 8.290 nan 0.000 0.462 41 V N 1.755 121.665 119.914 -0.007 0.000 2.448 41 V HA 0.770 4.890 4.120 0.000 0.000 0.295 41 V C 0.093 176.179 176.094 -0.015 0.000 1.025 41 V CA -0.916 61.308 62.300 -0.127 0.000 0.859 41 V CB 1.466 33.071 31.823 -0.365 0.000 0.988 41 V HN 0.976 nan 8.190 nan 0.000 0.431 42 A N 7.430 130.259 122.820 0.015 0.000 2.366 42 A HA 0.645 4.965 4.320 0.000 0.000 0.249 42 A C -2.062 175.531 177.584 0.015 0.000 1.084 42 A CA -1.218 50.856 52.037 0.062 0.000 0.794 42 A CB -0.164 18.908 19.000 0.120 0.000 1.034 42 A HN 0.688 nan 8.150 nan 0.000 0.491 43 P HA 0.196 nan 4.420 nan 0.000 0.265 43 P C 0.798 178.115 177.300 0.028 0.000 1.193 43 P CA 1.441 64.562 63.100 0.034 0.000 0.765 43 P CB 0.844 32.557 31.700 0.022 0.000 0.823 44 G N 2.383 111.213 108.800 0.050 0.000 2.259 44 G HA2 -0.122 3.838 3.960 0.000 0.000 0.217 44 G HA3 -0.122 3.838 3.960 0.000 0.000 0.217 44 G C 0.789 175.723 174.900 0.057 0.000 1.001 44 G CA 0.239 45.365 45.100 0.043 0.000 0.627 44 G HN 1.014 nan 8.290 nan 0.000 0.501 45 G N -0.225 108.603 108.800 0.047 0.000 2.179 45 G HA2 -0.138 3.823 3.960 0.000 0.000 0.257 45 G HA3 -0.138 3.823 3.960 0.000 0.000 0.257 45 G C 0.866 175.716 174.900 -0.084 0.000 1.010 45 G CA 1.723 46.850 45.100 0.044 0.000 0.736 45 G HN 1.424 nan 8.290 nan 0.000 0.513 46 R N -0.390 120.046 120.500 -0.107 0.000 2.164 46 R HA 0.468 4.808 4.340 0.000 0.000 0.198 46 R C 1.099 177.296 176.300 -0.172 0.000 1.028 46 R CA 0.735 56.765 56.100 -0.118 0.000 1.083 46 R CB 0.119 30.375 30.300 -0.072 0.000 1.026 46 R HN 0.447 nan 8.270 nan 0.000 0.514 47 I N 0.979 121.440 120.570 -0.183 0.000 2.525 47 I HA 0.588 4.758 4.170 0.000 0.000 0.301 47 I C -0.487 175.440 176.117 -0.317 0.000 0.992 47 I CA -1.003 60.146 61.300 -0.253 0.000 1.162 47 I CB 1.983 39.848 38.000 -0.225 0.000 1.332 47 I HN 0.214 nan 8.210 nan 0.000 0.458 48 A N 4.905 127.465 122.820 -0.433 0.000 2.566 48 A HA 0.876 5.196 4.320 0.000 0.000 0.292 48 A C -1.873 175.387 177.584 -0.539 0.000 1.112 48 A CA -0.415 51.410 52.037 -0.354 0.000 0.707 48 A CB 1.466 20.296 19.000 -0.285 0.000 1.302 48 A HN 0.559 nan 8.150 nan 0.000 0.409 49 Y N -1.032 119.216 120.300 -0.086 0.000 2.545 49 Y HA 0.768 5.318 4.550 0.001 0.000 0.348 49 Y C 0.247 176.117 175.900 -0.051 0.000 1.002 49 Y CA -0.264 57.799 58.100 -0.062 0.000 1.039 49 Y CB 2.585 41.017 38.460 -0.046 0.000 1.271 49 Y HN 1.174 nan 8.280 nan 0.000 0.467 50 A N 0.670 123.548 122.820 0.096 0.000 2.513 50 A HA 0.606 4.926 4.320 0.000 0.000 0.296 50 A C -0.649 176.948 177.584 0.021 0.000 1.052 50 A CA -0.780 51.285 52.037 0.047 0.000 0.714 50 A CB 0.596 19.604 19.000 0.014 0.000 1.279 50 A HN 0.754 nan 8.150 nan 0.000 0.397 51 T N -0.422 114.138 114.554 0.010 0.000 2.913 51 T HA 0.650 5.001 4.350 0.000 0.000 0.297 51 T C 0.122 174.808 174.700 -0.023 0.000 1.029 51 T CA -0.244 61.844 62.100 -0.020 0.000 1.104 51 T CB 1.308 70.156 68.868 -0.034 0.000 0.964 51 T HN 1.668 nan 8.240 nan 0.000 0.532 52 V N 1.701 121.593 119.914 -0.036 0.000 3.096 52 V HA 0.574 4.694 4.120 0.000 0.000 0.310 52 V C -0.760 175.309 176.094 -0.041 0.000 1.438 52 V CA -0.565 61.716 62.300 -0.031 0.000 1.042 52 V CB 1.701 33.510 31.823 -0.023 0.000 1.069 52 V HN 1.317 nan 8.190 nan 0.000 0.470 53 N N 1.798 120.478 118.700 -0.033 0.000 2.671 53 N HA -0.197 4.543 4.740 0.000 0.000 0.261 53 N C 0.103 175.585 175.510 -0.046 0.000 1.053 53 N CA 1.488 54.517 53.050 -0.035 0.000 0.732 53 N CB -1.233 37.232 38.487 -0.036 0.000 0.887 53 N HN 0.798 nan 8.380 nan 0.000 0.546 54 K N -0.684 119.688 120.400 -0.046 0.000 3.088 54 K HA -0.282 4.039 4.320 0.000 0.000 0.273 54 K C 0.586 177.132 176.600 -0.089 0.000 1.111 54 K CA 1.217 57.468 56.287 -0.060 0.000 0.803 54 K CB -2.201 30.269 32.500 -0.050 0.000 1.226 54 K HN 1.548 nan 8.250 nan 0.000 0.485 55 S N -2.318 113.327 115.700 -0.092 0.000 3.228 55 S HA -0.286 4.184 4.470 0.000 0.000 0.282 55 S C 0.631 175.172 174.600 -0.098 0.000 1.286 55 S CA 1.708 59.840 58.200 -0.112 0.000 1.066 55 S CB -1.387 61.705 63.200 -0.180 0.000 1.277 55 S HN 0.631 nan 8.310 nan 0.000 0.661 56 E N 0.438 120.588 120.200 -0.083 0.000 2.478 56 E HA 0.227 4.577 4.350 0.000 0.000 0.194 56 E C 0.346 176.902 176.600 -0.074 0.000 1.045 56 E CA 0.612 56.964 56.400 -0.079 0.000 0.868 56 E CB 0.363 30.020 29.700 -0.071 0.000 0.885 56 E HN 0.689 nan 8.360 nan 0.000 0.505 57 S N 0.116 115.773 115.700 -0.072 0.000 2.661 57 S HA 0.621 5.092 4.470 0.000 0.000 0.285 57 S C -1.190 173.365 174.600 -0.076 0.000 1.138 57 S CA -0.775 57.380 58.200 -0.074 0.000 0.855 57 S CB 2.227 65.394 63.200 -0.056 0.000 1.136 57 S HN 0.136 nan 8.310 nan 0.000 0.484 58 L N 1.887 123.059 121.223 -0.085 0.000 2.493 58 L HA 0.820 5.161 4.340 0.000 0.000 0.265 58 L C -1.476 175.371 176.870 -0.038 0.000 0.954 58 L CA -0.744 54.059 54.840 -0.062 0.000 0.844 58 L CB 1.548 43.549 42.059 -0.097 0.000 1.302 58 L HN 0.643 nan 8.230 nan 0.000 0.405 59 V N 1.231 121.138 119.914 -0.012 0.000 2.815 59 V HA 0.627 4.747 4.120 0.000 0.000 0.314 59 V C -0.773 175.304 176.094 -0.027 0.000 1.064 59 V CA -0.856 61.431 62.300 -0.021 0.000 0.952 59 V CB 1.740 33.539 31.823 -0.040 0.000 1.020 59 V HN 0.862 nan 8.190 nan 0.000 0.439 60 K N 3.452 123.803 120.400 -0.080 0.000 2.235 60 K HA 0.775 5.095 4.320 0.000 0.000 0.266 60 K C -0.872 175.582 176.600 -0.243 0.000 0.980 60 K CA -0.724 55.402 56.287 -0.268 0.000 0.849 60 K CB 1.441 33.824 32.500 -0.195 0.000 1.098 60 K HN 0.940 nan 8.250 nan 0.000 0.445 61 I N -0.437 119.948 120.570 -0.308 0.000 2.934 61 I HA 0.443 4.613 4.170 0.000 0.000 0.306 61 I C -0.998 174.985 176.117 -0.223 0.000 1.110 61 I CA -0.992 60.183 61.300 -0.209 0.000 1.019 61 I CB 2.072 39.980 38.000 -0.153 0.000 1.227 61 I HN 0.465 nan 8.210 nan 0.000 0.434 62 D N 3.962 124.268 120.400 -0.157 0.000 2.347 62 D HA 0.195 4.835 4.640 0.000 0.000 0.235 62 D C 0.650 176.875 176.300 -0.126 0.000 1.149 62 D CA -0.335 53.581 54.000 -0.140 0.000 0.850 62 D CB 1.622 42.362 40.800 -0.100 0.000 1.061 62 D HN 0.559 nan 8.370 nan 0.000 0.487 63 L N 4.302 125.436 121.223 -0.149 0.000 2.265 63 L HA -0.132 4.208 4.340 0.000 0.000 0.215 63 L C 2.102 178.921 176.870 -0.085 0.000 1.117 63 L CA 1.018 55.780 54.840 -0.130 0.000 0.782 63 L CB -0.256 41.691 42.059 -0.187 0.000 0.914 63 L HN 0.400 nan 8.230 nan 0.000 0.441 64 V N -1.762 118.104 119.914 -0.080 0.000 2.575 64 V HA -0.105 4.015 4.120 0.000 0.000 0.242 64 V C 2.360 178.428 176.094 -0.044 0.000 1.045 64 V CA 1.542 63.807 62.300 -0.058 0.000 1.065 64 V CB -0.480 31.310 31.823 -0.055 0.000 0.717 64 V HN 0.595 nan 8.190 nan 0.000 0.467 65 T N -2.477 112.047 114.554 -0.049 0.000 3.035 65 T HA 0.217 4.568 4.350 0.000 0.000 0.259 65 T C 1.687 176.363 174.700 -0.039 0.000 1.078 65 T CA 1.178 63.255 62.100 -0.039 0.000 1.132 65 T CB 0.399 69.242 68.868 -0.040 0.000 0.900 65 T HN 0.994 nan 8.240 nan 0.000 0.480 66 G N 2.174 110.944 108.800 -0.050 0.000 2.159 66 G HA2 -0.254 3.706 3.960 0.000 0.000 0.256 66 G HA3 -0.254 3.706 3.960 0.000 0.000 0.256 66 G C -0.161 174.711 174.900 -0.048 0.000 0.977 66 G CA 0.235 45.307 45.100 -0.046 0.000 0.652 66 G HN 1.041 nan 8.290 nan 0.000 0.531 67 E N 0.444 120.613 120.200 -0.052 0.000 2.313 67 E HA 0.560 4.910 4.350 0.000 0.000 0.272 67 E C -0.460 176.102 176.600 -0.063 0.000 1.038 67 E CA -0.401 55.970 56.400 -0.049 0.000 0.863 67 E CB 0.960 30.634 29.700 -0.043 0.000 1.060 67 E HN 0.021 nan 8.360 nan 0.000 0.402 68 T N 3.616 118.137 114.554 -0.055 0.000 2.761 68 T HA 0.154 4.504 4.350 0.000 0.000 0.296 68 T C 0.999 175.663 174.700 -0.059 0.000 0.934 68 T CA -0.351 61.712 62.100 -0.062 0.000 1.091 68 T CB 0.352 69.191 68.868 -0.048 0.000 0.896 68 T HN 0.448 nan 8.240 nan 0.000 0.515 69 L N 2.456 123.633 121.223 -0.077 0.000 2.307 69 L HA 0.363 4.703 4.340 0.000 0.000 0.211 69 L C 1.389 178.234 176.870 -0.041 0.000 1.099 69 L CA 0.039 54.840 54.840 -0.064 0.000 0.816 69 L CB -0.055 41.951 42.059 -0.088 0.000 0.952 69 L HN 0.738 nan 8.230 nan 0.000 0.455 70 G N -0.418 108.358 108.800 -0.040 0.000 2.523 70 G HA2 0.525 4.486 3.960 0.000 0.000 0.291 70 G HA3 0.525 4.486 3.960 0.000 0.000 0.291 70 G C -1.912 172.980 174.900 -0.014 0.000 1.450 70 G CA -0.608 44.484 45.100 -0.014 0.000 0.790 70 G HN -0.089 nan 8.290 nan 0.000 0.496 71 R N -0.449 120.047 120.500 -0.007 0.000 2.668 71 R HA 0.722 5.062 4.340 0.000 0.000 0.272 71 R C -1.586 174.699 176.300 -0.026 0.000 1.019 71 R CA -0.842 55.247 56.100 -0.020 0.000 0.894 71 R CB 1.849 32.135 30.300 -0.023 0.000 1.228 71 R HN 0.450 nan 8.270 nan 0.000 0.460 72 I N 2.757 123.287 120.570 -0.067 0.000 2.447 72 I HA 0.289 4.459 4.170 0.000 0.000 0.287 72 I C -1.057 175.004 176.117 -0.093 0.000 1.023 72 I CA -0.805 60.429 61.300 -0.111 0.000 1.083 72 I CB 2.159 39.959 38.000 -0.332 0.000 1.245 72 I HN 0.442 nan 8.210 nan 0.000 0.434 73 D N 7.362 127.735 120.400 -0.045 0.000 2.414 73 D HA 0.311 4.951 4.640 0.000 0.000 0.232 73 D C 0.898 177.184 176.300 -0.023 0.000 1.070 73 D CA -0.319 53.658 54.000 -0.038 0.000 0.839 73 D CB 2.421 43.207 40.800 -0.022 0.000 1.079 73 D HN 0.407 nan 8.370 nan 0.000 0.521 74 L N 0.470 121.668 121.223 -0.042 0.000 2.240 74 L HA -0.006 4.335 4.340 0.000 0.000 0.211 74 L C 1.113 177.965 176.870 -0.030 0.000 1.106 74 L CA 0.738 55.564 54.840 -0.023 0.000 0.793 74 L CB -0.072 41.956 42.059 -0.051 0.000 0.927 74 L HN 0.072 nan 8.230 nan 0.000 0.446 75 S N -0.451 115.222 115.700 -0.044 0.000 2.632 75 S HA 0.464 4.934 4.470 0.000 0.000 0.271 75 S C 0.275 174.851 174.600 -0.041 0.000 1.260 75 S CA -0.535 57.633 58.200 -0.053 0.000 1.010 75 S CB 1.480 64.641 63.200 -0.064 0.000 0.965 75 S HN 0.350 nan 8.310 nan 0.000 0.534 76 T N -1.110 113.416 114.554 -0.048 0.000 2.865 76 T HA 0.487 4.838 4.350 0.000 0.000 0.294 76 T C -2.524 172.148 174.700 -0.047 0.000 1.119 76 T CA -1.808 60.269 62.100 -0.039 0.000 1.007 76 T CB 0.875 69.722 68.868 -0.035 0.000 1.225 76 T HN 0.152 nan 8.240 nan 0.000 0.515 77 P HA -0.040 nan 4.420 nan 0.000 0.216 77 P C 1.042 178.312 177.300 -0.049 0.000 1.150 77 P CA 1.031 64.108 63.100 -0.038 0.000 0.843 77 P CB 0.222 31.906 31.700 -0.027 0.000 0.787 78 E N -1.167 119.002 120.200 -0.052 0.000 2.472 78 E HA 0.036 4.386 4.350 0.000 0.000 0.196 78 E C 0.249 176.796 176.600 -0.088 0.000 1.033 78 E CA 0.004 56.366 56.400 -0.062 0.000 0.886 78 E CB 0.386 30.057 29.700 -0.048 0.000 0.944 78 E HN 0.185 nan 8.360 nan 0.000 0.492 79 E N 0.607 120.752 120.200 -0.092 0.000 2.281 79 E HA 0.173 4.523 4.350 0.000 0.000 0.266 79 E C -1.281 175.246 176.600 -0.122 0.000 0.893 79 E CA -0.598 55.734 56.400 -0.114 0.000 0.798 79 E CB 1.246 30.892 29.700 -0.090 0.000 1.245 79 E HN -0.055 nan 8.360 nan 0.000 0.410 80 R N 3.330 123.731 120.500 -0.164 0.000 2.308 80 R HA 0.442 4.782 4.340 0.000 0.000 0.305 80 R C -1.251 174.963 176.300 -0.142 0.000 1.053 80 R CA -0.328 55.679 56.100 -0.154 0.000 0.957 80 R CB 1.039 31.220 30.300 -0.199 0.000 1.022 80 R HN 0.216 nan 8.270 nan 0.000 0.461 81 V N 5.322 125.166 119.914 -0.117 0.000 2.487 81 V HA 0.391 4.511 4.120 0.000 0.000 0.298 81 V C -0.641 175.386 176.094 -0.111 0.000 1.028 81 V CA -0.936 61.294 62.300 -0.117 0.000 0.860 81 V CB 1.811 33.574 31.823 -0.101 0.000 0.991 81 V HN 0.696 nan 8.190 nan 0.000 0.427 82 K N 2.295 122.623 120.400 -0.119 0.000 2.274 82 K HA 0.407 4.728 4.320 0.000 0.000 0.262 82 K C 0.879 177.418 176.600 -0.101 0.000 0.961 82 K CA -0.260 55.959 56.287 -0.114 0.000 0.833 82 K CB 1.996 34.427 32.500 -0.115 0.000 1.102 82 K HN 0.765 nan 8.250 nan 0.000 0.436 83 S N 2.802 118.446 115.700 -0.094 0.000 2.528 83 S HA 0.035 4.505 4.470 0.000 0.000 0.219 83 S C 1.386 175.952 174.600 -0.056 0.000 0.985 83 S CA -0.030 58.148 58.200 -0.036 0.000 0.914 83 S CB -0.511 62.663 63.200 -0.044 0.000 0.776 83 S HN 0.671 nan 8.310 nan 0.000 0.526 84 L N -1.114 119.974 121.223 -0.225 0.000 4.782 84 L HA -0.361 3.979 4.340 0.000 0.000 0.053 84 L C 1.019 177.427 176.870 -0.771 0.000 3.426 84 L CA 2.282 56.771 54.840 -0.584 0.000 1.357 84 L CB -1.481 40.331 42.059 -0.411 0.000 3.081 84 L HN 0.484 nan 8.230 nan 0.000 0.912 85 F N 0.046 119.968 119.950 -0.047 0.000 2.683 85 F HA 0.434 4.962 4.527 0.000 0.000 0.306 85 F C 1.065 176.824 175.800 -0.068 0.000 1.102 85 F CA 0.316 58.261 58.000 -0.092 0.000 1.244 85 F CB 0.707 39.607 39.000 -0.166 0.000 1.029 85 F HN 0.184 nan 8.300 nan 0.000 0.545 86 G N 1.340 110.172 108.800 0.054 0.000 2.468 86 G HA2 0.666 4.626 3.960 0.000 0.000 0.320 86 G HA3 0.666 4.626 3.960 0.000 0.000 0.320 86 G C -0.955 173.989 174.900 0.074 0.000 1.137 86 G CA -0.504 44.621 45.100 0.043 0.000 0.984 86 G HN 0.285 nan 8.290 nan 0.000 0.462 87 A N 1.196 124.062 122.820 0.077 0.000 2.500 87 A HA 0.869 5.190 4.320 0.000 0.000 0.291 87 A C -0.552 177.108 177.584 0.127 0.000 1.048 87 A CA 0.053 52.139 52.037 0.081 0.000 0.791 87 A CB 1.074 20.105 19.000 0.051 0.000 1.309 87 A HN 2.064 nan 8.150 nan 0.000 0.397 88 A N 1.580 124.509 122.820 0.181 0.000 2.455 88 A HA 0.760 5.081 4.320 0.000 0.000 0.300 88 A C -1.399 176.437 177.584 0.420 0.000 1.040 88 A CA -0.488 51.734 52.037 0.308 0.000 0.697 88 A CB 1.300 20.515 19.000 0.358 0.000 1.265 88 A HN 1.890 nan 8.150 nan 0.000 0.407 89 L N 2.462 123.820 121.223 0.225 0.000 2.289 89 L HA 0.619 4.959 4.340 0.000 0.000 0.285 89 L C 0.841 177.515 176.870 -0.327 0.000 1.049 89 L CA 0.246 55.059 54.840 -0.045 0.000 0.804 89 L CB 1.446 43.419 42.059 -0.144 0.000 1.195 89 L HN 0.885 nan 8.230 nan 0.000 0.428 90 S N 5.345 120.508 115.700 -0.895 0.000 2.573 90 S HA 0.243 4.714 4.470 0.000 0.000 0.277 90 S C -1.623 172.628 174.600 -0.582 0.000 1.346 90 S CA -0.466 56.851 58.200 -1.472 0.000 1.034 90 S CB 0.224 62.495 63.200 -1.548 0.000 0.879 90 S HN 0.705 nan 8.310 nan 0.000 0.528 91 P HA -0.145 nan 4.420 nan 0.000 0.219 91 P C 0.609 177.828 177.300 -0.135 0.000 1.146 91 P CA 1.530 64.542 63.100 -0.147 0.000 0.808 91 P CB -0.279 31.391 31.700 -0.050 0.000 0.779 92 D N -1.347 118.939 120.400 -0.190 0.000 2.340 92 D HA 0.079 4.720 4.640 0.000 0.000 0.220 92 D C 1.460 177.686 176.300 -0.123 0.000 1.039 92 D CA 0.475 54.398 54.000 -0.128 0.000 0.866 92 D CB -1.162 39.568 40.800 -0.118 0.000 0.913 92 D HN 0.230 nan 8.370 nan 0.000 0.523 93 G N 0.713 109.412 108.800 -0.167 0.000 2.166 93 G HA2 -0.409 3.551 3.960 0.000 0.000 0.260 93 G HA3 -0.409 3.551 3.960 0.000 0.000 0.260 93 G C 1.007 175.834 174.900 -0.122 0.000 0.986 93 G CA 0.750 45.775 45.100 -0.124 0.000 0.683 93 G HN 0.492 nan 8.290 nan 0.000 0.527 94 K N -0.670 119.633 120.400 -0.163 0.000 2.334 94 K HA 0.165 4.485 4.320 0.000 0.000 0.195 94 K C 0.466 176.993 176.600 -0.121 0.000 1.045 94 K CA 1.054 57.273 56.287 -0.113 0.000 1.004 94 K CB 0.504 32.948 32.500 -0.093 0.000 0.837 94 K HN 0.345 nan 8.250 nan 0.000 0.510 95 T N 1.127 115.555 114.554 -0.210 0.000 2.881 95 T HA 0.425 4.775 4.350 0.000 0.000 0.290 95 T C -0.795 173.871 174.700 -0.056 0.000 1.000 95 T CA -0.673 61.363 62.100 -0.107 0.000 0.978 95 T CB 1.888 70.721 68.868 -0.057 0.000 0.997 95 T HN -0.062 nan 8.240 nan 0.000 0.443 96 L N 2.457 123.720 121.223 0.065 0.000 2.295 96 L HA 0.753 5.093 4.340 0.000 0.000 0.285 96 L C 0.207 177.256 176.870 0.299 0.000 1.035 96 L CA -0.923 53.980 54.840 0.105 0.000 0.806 96 L CB 1.291 43.315 42.059 -0.059 0.000 1.214 96 L HN 0.751 nan 8.230 nan 0.000 0.426 97 A N 5.897 128.936 122.820 0.366 0.000 2.271 97 A HA 0.786 5.106 4.320 0.000 0.000 0.317 97 A C -0.609 177.046 177.584 0.117 0.000 1.245 97 A CA -0.378 51.789 52.037 0.216 0.000 0.857 97 A CB 0.352 19.361 19.000 0.015 0.000 1.175 97 A HN 0.653 nan 8.150 nan 0.000 0.512 98 I N 2.448 123.071 120.570 0.088 0.000 2.436 98 I HA 0.229 4.399 4.170 0.000 0.000 0.289 98 I C -0.755 175.395 176.117 0.055 0.000 1.010 98 I CA -0.734 60.602 61.300 0.061 0.000 1.098 98 I CB 1.588 39.602 38.000 0.022 0.000 1.266 98 I HN 0.723 nan 8.210 nan 0.000 0.434 99 Y N 5.801 126.057 120.300 -0.074 0.000 2.397 99 Y HA 0.231 4.781 4.550 0.000 0.000 0.335 99 Y C -0.086 175.758 175.900 -0.093 0.000 1.213 99 Y CA -0.020 58.023 58.100 -0.095 0.000 1.391 99 Y CB 0.743 39.164 38.460 -0.066 0.000 1.293 99 Y HN 0.482 nan 8.280 nan 0.000 0.557 100 E N 2.957 122.814 120.200 -0.571 0.000 2.265 100 E HA 0.198 4.548 4.350 0.000 0.000 0.262 100 E C -1.432 174.843 176.600 -0.542 0.000 0.889 100 E CA -0.592 55.560 56.400 -0.414 0.000 0.789 100 E CB 1.676 31.216 29.700 -0.267 0.000 1.221 100 E HN 0.415 nan 8.360 nan 0.000 0.414 101 S N 4.426 119.917 115.700 -0.348 0.000 2.474 101 S HA 0.467 4.937 4.470 0.000 0.000 0.320 101 S C -2.549 171.946 174.600 -0.174 0.000 1.067 101 S CA -1.456 56.594 58.200 -0.249 0.000 1.127 101 S CB 0.439 63.572 63.200 -0.111 0.000 0.971 101 S HN 0.271 nan 8.310 nan 0.000 0.472 102 P HA 0.552 nan 4.420 nan 0.000 0.292 102 P C -1.414 175.808 177.300 -0.128 0.000 1.308 102 P CA -0.863 62.151 63.100 -0.143 0.000 0.933 102 P CB 1.902 33.520 31.700 -0.137 0.000 1.217 103 V N 2.180 121.999 119.914 -0.158 0.000 2.623 103 V HA 0.467 4.587 4.120 0.000 0.000 0.304 103 V C -0.403 175.564 176.094 -0.211 0.000 1.054 103 V CA -1.004 61.186 62.300 -0.182 0.000 0.882 103 V CB 1.749 33.408 31.823 -0.273 0.000 1.002 103 V HN 0.530 nan 8.190 nan 0.000 0.424 104 R N 5.687 126.102 120.500 -0.141 0.000 2.340 104 R HA 0.526 4.866 4.340 0.000 0.000 0.300 104 R C -0.971 175.235 176.300 -0.157 0.000 1.069 104 R CA -0.446 55.581 56.100 -0.122 0.000 0.984 104 R CB 0.731 30.996 30.300 -0.058 0.000 1.003 104 R HN 0.794 nan 8.270 nan 0.000 0.459 105 L N 4.438 125.562 121.223 -0.164 0.000 2.314 105 L HA 0.311 4.651 4.340 0.000 0.000 0.275 105 L C -0.031 176.799 176.870 -0.066 0.000 1.068 105 L CA -0.589 54.177 54.840 -0.123 0.000 0.894 105 L CB 0.958 42.929 42.059 -0.147 0.000 1.275 105 L HN 0.581 nan 8.230 nan 0.000 0.432 106 E N 0.932 121.059 120.200 -0.121 0.000 2.351 106 E HA 0.229 4.580 4.350 0.000 0.000 0.255 106 E C 1.002 177.526 176.600 -0.126 0.000 1.188 106 E CA -0.302 55.965 56.400 -0.221 0.000 0.940 106 E CB 0.890 30.205 29.700 -0.640 0.000 1.094 106 E HN 0.354 nan 8.360 nan 0.000 0.474 107 L N -0.010 121.159 121.223 -0.089 0.000 1.997 107 L HA -0.235 4.105 4.340 0.000 0.000 0.216 107 L C 1.351 178.214 176.870 -0.010 0.000 1.074 107 L CA 2.276 57.101 54.840 -0.025 0.000 0.763 107 L CB -0.381 41.678 42.059 0.000 0.000 0.890 107 L HN 0.680 nan 8.230 nan 0.000 0.434 108 T N -4.057 110.495 114.554 -0.004 0.000 3.442 108 T HA 0.325 4.675 4.350 0.000 0.000 0.295 108 T C -0.362 174.378 174.700 0.066 0.000 1.007 108 T CA -0.601 61.512 62.100 0.021 0.000 0.962 108 T CB -0.238 68.653 68.868 0.039 0.000 1.187 108 T HN 0.600 nan 8.240 nan 0.000 0.490 109 H N -1.293 117.781 119.070 0.007 0.000 2.987 109 H HA 0.620 5.176 4.556 0.000 0.000 0.316 109 H C -1.952 173.503 175.328 0.212 0.000 1.380 109 H CA -1.461 54.578 56.048 -0.016 0.000 1.160 109 H CB 0.409 30.171 29.762 -0.000 0.000 1.865 109 H HN 0.110 nan 8.280 nan 0.000 0.521 110 F N 0.325 120.333 119.950 0.098 0.000 2.470 110 F HA 0.437 4.965 4.527 0.000 0.000 0.329 110 F C -0.054 175.827 175.800 0.135 0.000 1.072 110 F CA -0.846 57.174 58.000 0.033 0.000 0.989 110 F CB 2.043 41.058 39.000 0.026 0.000 1.193 110 F HN 0.517 nan 8.300 nan 0.000 0.481 111 E N 1.983 122.323 120.200 0.233 0.000 2.325 111 E HA 0.241 4.591 4.350 0.000 0.000 0.248 111 E C -1.113 175.527 176.600 0.066 0.000 0.912 111 E CA -0.574 55.924 56.400 0.162 0.000 0.782 111 E CB 2.424 32.210 29.700 0.143 0.000 1.264 111 E HN 0.224 nan 8.360 nan 0.000 0.417 112 V N 3.819 123.774 119.914 0.068 0.000 2.599 112 V HA -0.069 4.051 4.120 0.000 0.000 0.300 112 V C 0.430 176.523 176.094 -0.002 0.000 1.034 112 V CA 0.332 62.644 62.300 0.019 0.000 1.115 112 V CB 0.611 32.454 31.823 0.033 0.000 0.934 112 V HN 0.598 nan 8.190 nan 0.000 0.485 113 Q N 4.973 124.752 119.800 -0.035 0.000 2.248 113 Q HA 0.485 4.825 4.340 0.000 0.000 0.263 113 Q C -2.396 173.570 176.000 -0.057 0.000 1.007 113 Q CA -2.265 53.511 55.803 -0.045 0.000 0.877 113 Q CB 1.117 29.816 28.738 -0.066 0.000 1.315 113 Q HN 0.445 nan 8.270 nan 0.000 0.454 114 P HA 0.038 nan 4.420 nan 0.000 0.268 114 P C -0.514 176.716 177.300 -0.117 0.000 1.205 114 P CA 0.062 63.124 63.100 -0.064 0.000 0.771 114 P CB 0.336 32.008 31.700 -0.047 0.000 0.858 115 T N 1.553 116.024 114.554 -0.138 0.000 2.900 115 T HA 0.412 4.763 4.350 0.000 0.000 0.307 115 T C 0.222 174.746 174.700 -0.293 0.000 1.065 115 T CA -0.559 61.374 62.100 -0.278 0.000 1.105 115 T CB 0.590 69.297 68.868 -0.270 0.000 0.979 115 T HN 0.332 nan 8.240 nan 0.000 0.544 116 R N 0.428 120.664 120.500 -0.440 0.000 2.855 116 R HA 0.742 5.082 4.340 0.000 0.000 0.266 116 R C -1.565 174.452 176.300 -0.471 0.000 1.034 116 R CA -1.132 54.738 56.100 -0.383 0.000 0.944 116 R CB 2.112 32.233 30.300 -0.298 0.000 1.219 116 R HN 0.451 nan 8.270 nan 0.000 0.474 117 V N 1.047 120.595 119.914 -0.610 0.000 2.487 117 V HA 0.639 4.760 4.120 0.000 0.000 0.298 117 V C -0.698 175.029 176.094 -0.612 0.000 1.028 117 V CA -0.631 61.312 62.300 -0.596 0.000 0.860 117 V CB 1.612 32.933 31.823 -0.836 0.000 0.991 117 V HN 0.905 nan 8.190 nan 0.000 0.427 118 A N 6.208 128.878 122.820 -0.251 0.000 2.330 118 A HA 0.904 5.224 4.320 0.000 0.000 0.327 118 A C -0.928 176.684 177.584 0.046 0.000 1.155 118 A CA -0.558 51.417 52.037 -0.103 0.000 0.803 118 A CB 0.914 19.948 19.000 0.056 0.000 1.208 118 A HN 0.784 nan 8.150 nan 0.000 0.477 119 L N 2.126 123.369 121.223 0.035 0.000 2.307 119 L HA 0.501 4.841 4.340 0.000 0.000 0.284 119 L C -1.318 175.582 176.870 0.050 0.000 1.023 119 L CA -0.498 54.428 54.840 0.142 0.000 0.810 119 L CB 1.213 43.378 42.059 0.177 0.000 1.231 119 L HN 0.713 nan 8.230 nan 0.000 0.423 120 Y N 0.429 120.758 120.300 0.048 0.000 2.446 120 Y HA 0.230 4.780 4.550 0.001 0.000 0.345 120 Y C 0.039 175.946 175.900 0.013 0.000 0.984 120 Y CA -0.975 57.138 58.100 0.022 0.000 1.058 120 Y CB 1.810 40.273 38.460 0.005 0.000 1.220 120 Y HN 0.504 nan 8.280 nan 0.000 0.455 121 D N 1.584 122.064 120.400 0.134 0.000 2.383 121 D HA 0.321 4.962 4.640 0.000 0.000 0.252 121 D C 0.751 177.106 176.300 0.092 0.000 1.166 121 D CA 0.399 54.446 54.000 0.077 0.000 0.879 121 D CB 1.509 42.338 40.800 0.050 0.000 1.164 121 D HN 0.676 nan 8.370 nan 0.000 0.462 122 A N 4.020 126.859 122.820 0.032 0.000 1.877 122 A HA -0.187 4.133 4.320 0.000 0.000 0.216 122 A C 1.943 179.609 177.584 0.136 0.000 1.186 122 A CA 1.703 53.757 52.037 0.029 0.000 0.620 122 A CB -0.682 18.268 19.000 -0.082 0.000 0.822 122 A HN 0.809 nan 8.150 nan 0.000 0.443 123 E N -0.403 119.851 120.200 0.091 0.000 2.077 123 E HA -0.188 4.163 4.350 0.000 0.000 0.193 123 E C 1.883 178.529 176.600 0.076 0.000 0.989 123 E CA 1.961 58.410 56.400 0.082 0.000 0.800 123 E CB -0.127 29.600 29.700 0.046 0.000 0.746 123 E HN 0.703 nan 8.360 nan 0.000 0.452 124 T N -2.010 112.588 114.554 0.073 0.000 3.060 124 T HA 0.160 4.511 4.350 0.000 0.000 0.249 124 T C 1.128 175.887 174.700 0.098 0.000 1.079 124 T CA 0.121 62.262 62.100 0.069 0.000 1.013 124 T CB -0.085 68.813 68.868 0.051 0.000 0.975 124 T HN 0.295 nan 8.240 nan 0.000 0.518 125 L N 2.021 123.326 121.223 0.137 0.000 3.737 125 L HA -0.167 4.173 4.340 0.000 0.000 0.418 125 L C 0.124 177.163 176.870 0.283 0.000 1.216 125 L CA 0.324 55.281 54.840 0.195 0.000 0.915 125 L CB -2.459 39.676 42.059 0.128 0.000 1.834 125 L HN 0.676 nan 8.230 nan 0.000 0.943 126 S N -0.786 115.041 115.700 0.212 0.000 2.489 126 S HA 0.575 5.046 4.470 0.000 0.000 0.291 126 S C 0.110 174.645 174.600 -0.107 0.000 1.151 126 S CA -0.997 57.265 58.200 0.104 0.000 1.082 126 S CB 2.473 65.691 63.200 0.030 0.000 1.019 126 S HN 0.362 nan 8.310 nan 0.000 0.492 127 R N 1.531 121.792 120.500 -0.399 0.000 2.351 127 R HA 0.207 4.547 4.340 0.000 0.000 0.318 127 R C 0.576 176.634 176.300 -0.404 0.000 1.055 127 R CA -0.341 55.205 56.100 -0.923 0.000 0.968 127 R CB 0.261 30.134 30.300 -0.712 0.000 0.974 127 R HN 0.655 nan 8.270 nan 0.000 0.439 128 R N 2.599 122.901 120.500 -0.330 0.000 2.250 128 R HA 0.166 4.506 4.340 0.000 0.000 0.194 128 R C 0.111 176.359 176.300 -0.087 0.000 0.927 128 R CA 0.436 56.452 56.100 -0.141 0.000 1.052 128 R CB 0.395 30.655 30.300 -0.065 0.000 1.055 128 R HN 0.491 nan 8.270 nan 0.000 0.537 129 K N -0.368 119.977 120.400 -0.091 0.000 2.568 129 K HA 0.585 4.906 4.320 0.000 0.000 0.273 129 K C -2.068 174.522 176.600 -0.017 0.000 0.951 129 K CA -0.498 55.790 56.287 0.001 0.000 0.854 129 K CB 2.422 34.986 32.500 0.106 0.000 1.424 129 K HN 0.010 nan 8.250 nan 0.000 0.427 130 A N 2.894 125.729 122.820 0.025 0.000 2.437 130 A HA 0.727 5.047 4.320 0.000 0.000 0.293 130 A C -1.657 175.959 177.584 0.052 0.000 1.038 130 A CA -0.705 51.294 52.037 -0.065 0.000 0.708 130 A CB 0.396 19.340 19.000 -0.093 0.000 1.251 130 A HN 0.616 nan 8.150 nan 0.000 0.409 131 F N -0.021 119.898 119.950 -0.051 0.000 2.601 131 F HA 0.753 5.281 4.527 0.001 0.000 0.309 131 F C -0.274 175.492 175.800 -0.057 0.000 1.089 131 F CA -0.944 57.026 58.000 -0.050 0.000 0.940 131 F CB 1.231 40.204 39.000 -0.045 0.000 1.273 131 F HN 0.640 nan 8.300 nan 0.000 0.450 132 E N 1.616 121.895 120.200 0.131 0.000 2.414 132 E HA 0.494 4.844 4.350 0.000 0.000 0.263 132 E C -0.857 175.798 176.600 0.091 0.000 1.000 132 E CA -0.128 56.291 56.400 0.031 0.000 0.914 132 E CB 0.848 30.564 29.700 0.027 0.000 0.948 132 E HN 0.937 nan 8.360 nan 0.000 0.444 133 A N 4.974 127.786 122.820 -0.013 0.000 2.430 133 A HA 0.641 4.961 4.320 0.000 0.000 0.300 133 A C -2.614 174.968 177.584 -0.002 0.000 1.124 133 A CA -1.716 50.341 52.037 0.034 0.000 0.766 133 A CB 1.325 20.355 19.000 0.049 0.000 1.328 133 A HN 0.525 nan 8.150 nan 0.000 0.424 134 P HA 0.225 nan 4.420 nan 0.000 0.269 134 P C -0.318 177.008 177.300 0.044 0.000 1.215 134 P CA 0.003 63.015 63.100 -0.148 0.000 0.780 134 P CB 0.439 31.759 31.700 -0.633 0.000 0.898 135 R N 1.295 121.833 120.500 0.063 0.000 2.580 135 R HA 0.222 4.563 4.340 0.000 0.000 0.267 135 R C 0.509 176.909 176.300 0.167 0.000 1.125 135 R CA -0.453 55.737 56.100 0.150 0.000 1.188 135 R CB 0.033 30.386 30.300 0.089 0.000 1.155 135 R HN 0.495 nan 8.270 nan 0.000 0.586 136 Q N -0.881 119.029 119.800 0.183 0.000 2.481 136 Q HA -0.205 4.135 4.340 0.000 0.000 0.258 136 Q C -0.708 175.328 176.000 0.060 0.000 0.961 136 Q CA 0.543 56.420 55.803 0.124 0.000 1.121 136 Q CB -1.433 27.370 28.738 0.108 0.000 1.503 136 Q HN 0.513 nan 8.270 nan 0.000 0.544 137 I N 0.815 121.359 120.570 -0.043 0.000 2.395 137 I HA 0.055 4.226 4.170 0.000 0.000 0.289 137 I C 1.757 177.660 176.117 -0.356 0.000 1.023 137 I CA 0.487 61.648 61.300 -0.233 0.000 1.350 137 I CB 1.168 38.908 38.000 -0.433 0.000 1.409 137 I HN 0.260 nan 8.210 nan 0.000 0.507 138 T N 3.318 117.770 114.554 -0.171 0.000 3.246 138 T HA 0.257 4.607 4.350 0.000 0.000 0.231 138 T C 0.703 175.354 174.700 -0.082 0.000 0.986 138 T CA -0.108 61.953 62.100 -0.066 0.000 1.340 138 T CB 0.059 68.876 68.868 -0.085 0.000 1.063 138 T HN 0.326 nan 8.240 nan 0.000 0.427 139 M N 1.633 121.201 119.600 -0.055 0.000 2.274 139 M HA 0.516 4.996 4.480 0.000 0.000 0.344 139 M C -0.946 175.334 176.300 -0.034 0.000 1.161 139 M CA -0.432 54.865 55.300 -0.005 0.000 1.126 139 M CB 1.396 34.028 32.600 0.054 0.000 1.522 139 M HN 0.245 nan 8.290 nan 0.000 0.461 140 L N 1.770 122.993 121.223 -0.001 0.000 2.346 140 L HA 0.894 5.234 4.340 0.000 0.000 0.276 140 L C -0.642 176.241 176.870 0.023 0.000 1.006 140 L CA -0.709 54.111 54.840 -0.033 0.000 0.817 140 L CB 1.979 44.002 42.059 -0.060 0.000 1.272 140 L HN 0.843 nan 8.230 nan 0.000 0.421 141 A N 2.229 125.039 122.820 -0.017 0.000 2.488 141 A HA 0.637 4.958 4.320 0.000 0.000 0.298 141 A C -2.003 175.611 177.584 0.050 0.000 1.044 141 A CA -0.489 51.565 52.037 0.029 0.000 0.693 141 A CB 0.831 19.729 19.000 -0.170 0.000 1.272 141 A HN 0.629 nan 8.150 nan 0.000 0.402 142 W N 1.524 122.864 121.300 0.068 0.000 2.313 142 W HA 0.559 5.219 4.660 0.000 0.000 0.328 142 W C 0.780 177.364 176.519 0.108 0.000 1.197 142 W CA 0.587 57.963 57.345 0.051 0.000 1.235 142 W CB 1.323 30.809 29.460 0.044 0.000 1.158 142 W HN 0.958 nan 8.180 nan 0.000 0.578 143 A N 3.260 126.282 122.820 0.336 0.000 2.445 143 A HA 0.201 4.522 4.320 0.000 0.000 0.242 143 A C 1.507 179.247 177.584 0.261 0.000 1.075 143 A CA -0.342 51.900 52.037 0.343 0.000 0.777 143 A CB 0.512 19.647 19.000 0.225 0.000 1.013 143 A HN 0.782 nan 8.150 nan 0.000 0.493 144 R N 0.798 121.416 120.500 0.198 0.000 2.159 144 R HA -0.149 4.192 4.340 0.000 0.000 0.237 144 R C 0.753 177.116 176.300 0.104 0.000 1.131 144 R CA 1.816 57.999 56.100 0.139 0.000 0.982 144 R CB -0.423 29.944 30.300 0.111 0.000 0.868 144 R HN 0.947 nan 8.270 nan 0.000 0.453 145 D N -1.511 118.954 120.400 0.108 0.000 2.340 145 D HA 0.046 4.687 4.640 0.000 0.000 0.220 145 D C 1.074 177.420 176.300 0.077 0.000 1.039 145 D CA 0.714 54.759 54.000 0.076 0.000 0.866 145 D CB -0.086 40.754 40.800 0.068 0.000 0.913 145 D HN 0.220 nan 8.370 nan 0.000 0.523 146 G N 0.302 109.179 108.800 0.129 0.000 2.166 146 G HA2 -0.366 3.594 3.960 0.000 0.000 0.260 146 G HA3 -0.366 3.594 3.960 0.000 0.000 0.260 146 G C 1.122 176.158 174.900 0.227 0.000 0.986 146 G CA 0.972 46.179 45.100 0.178 0.000 0.683 146 G HN 0.707 nan 8.290 nan 0.000 0.527 147 S N -1.481 114.305 115.700 0.144 0.000 2.501 147 S HA 0.388 4.858 4.470 0.000 0.000 0.220 147 S C 0.831 175.444 174.600 0.022 0.000 0.997 147 S CA 1.028 59.279 58.200 0.084 0.000 0.919 147 S CB 0.537 63.764 63.200 0.046 0.000 0.778 147 S HN 0.601 nan 8.310 nan 0.000 0.523 148 K N 0.130 120.508 120.400 -0.036 0.000 2.477 148 K HA 0.627 4.947 4.320 0.000 0.000 0.255 148 K C -2.035 174.283 176.600 -0.470 0.000 0.952 148 K CA -0.860 55.254 56.287 -0.290 0.000 0.826 148 K CB 2.076 34.296 32.500 -0.468 0.000 1.331 148 K HN 0.115 nan 8.250 nan 0.000 0.437 149 L N 2.339 123.199 121.223 -0.604 0.000 2.349 149 L HA 0.445 4.786 4.340 0.000 0.000 0.278 149 L C -1.743 174.804 176.870 -0.539 0.000 0.996 149 L CA -0.295 54.139 54.840 -0.677 0.000 0.825 149 L CB 0.766 42.411 42.059 -0.690 0.000 1.243 149 L HN 0.501 nan 8.230 nan 0.000 0.412 150 Y N 2.965 123.167 120.300 -0.165 0.000 2.361 150 Y HA 0.718 5.268 4.550 0.000 0.000 0.332 150 Y C 0.899 176.747 175.900 -0.087 0.000 1.101 150 Y CA -0.555 57.489 58.100 -0.093 0.000 1.137 150 Y CB 2.074 40.481 38.460 -0.088 0.000 1.207 150 Y HN 0.700 nan 8.280 nan 0.000 0.463 151 G N 2.836 111.715 108.800 0.132 0.000 2.626 151 G HA2 0.455 4.415 3.960 0.000 0.000 0.304 151 G HA3 0.455 4.415 3.960 0.000 0.000 0.304 151 G C -1.969 172.966 174.900 0.059 0.000 1.385 151 G CA -0.682 44.458 45.100 0.066 0.000 0.957 151 G HN 0.532 nan 8.290 nan 0.000 0.504 152 L N 3.975 125.190 121.223 -0.013 0.000 2.363 152 L HA 0.660 5.000 4.340 0.000 0.000 0.286 152 L C 0.717 177.564 176.870 -0.038 0.000 1.106 152 L CA 0.258 55.066 54.840 -0.053 0.000 0.859 152 L CB 0.115 42.141 42.059 -0.054 0.000 1.223 152 L HN 0.561 nan 8.230 nan 0.000 0.446 153 G N 3.735 112.508 108.800 -0.045 0.000 3.264 153 G HA2 0.276 4.237 3.960 0.000 0.000 0.168 153 G HA3 0.276 4.237 3.960 0.000 0.000 0.168 153 G C 0.566 175.450 174.900 -0.027 0.000 1.145 153 G CA -0.569 44.560 45.100 0.049 0.000 0.855 153 G HN 0.448 nan 8.290 nan 0.000 0.629 154 R N -0.046 120.489 120.500 0.059 0.000 2.193 154 R HA 0.047 4.387 4.340 0.000 0.000 0.229 154 R C -0.289 175.956 176.300 -0.092 0.000 1.110 154 R CA 1.070 57.177 56.100 0.012 0.000 0.988 154 R CB -0.062 30.283 30.300 0.076 0.000 0.871 154 R HN 0.357 nan 8.270 nan 0.000 0.458 155 D N -1.016 119.222 120.400 -0.270 0.000 2.570 155 D HA 0.137 4.777 4.640 0.000 0.000 0.244 155 D C -1.267 174.684 176.300 -0.582 0.000 1.178 155 D CA -0.662 53.128 54.000 -0.350 0.000 0.881 155 D CB 1.801 42.447 40.800 -0.258 0.000 1.453 155 D HN -0.186 nan 8.370 nan 0.000 0.447 156 L N 2.886 123.891 121.223 -0.363 0.000 2.342 156 L HA 0.147 4.487 4.340 0.000 0.000 0.285 156 L C -0.548 176.190 176.870 -0.220 0.000 1.095 156 L CA 0.182 54.860 54.840 -0.270 0.000 0.843 156 L CB -0.656 41.299 42.059 -0.174 0.000 1.201 156 L HN 0.304 nan 8.230 nan 0.000 0.445 157 H N 4.659 123.756 119.070 0.045 0.000 2.742 157 H HA 0.221 4.777 4.556 0.000 0.000 0.302 157 H C -0.337 175.052 175.328 0.102 0.000 1.069 157 H CA -0.440 55.644 56.048 0.061 0.000 1.446 157 H CB 1.357 31.146 29.762 0.046 0.000 1.462 157 H HN 0.297 nan 8.280 nan 0.000 0.499 158 V N 6.383 126.416 119.914 0.200 0.000 2.333 158 V HA 0.210 4.330 4.120 0.000 0.000 0.274 158 V C 0.433 176.528 176.094 0.001 0.000 1.028 158 V CA -0.337 62.030 62.300 0.112 0.000 0.851 158 V CB 0.523 32.434 31.823 0.147 0.000 1.000 158 V HN 0.664 nan 8.190 nan 0.000 0.456 159 M N 3.544 123.091 119.600 -0.089 0.000 2.472 159 M HA 0.474 4.954 4.480 0.000 0.000 0.331 159 M C -0.493 175.693 176.300 -0.190 0.000 1.170 159 M CA -0.541 54.700 55.300 -0.099 0.000 1.009 159 M CB 1.844 34.450 32.600 0.010 0.000 1.672 159 M HN 0.467 nan 8.290 nan 0.000 0.453 160 D N 3.050 123.321 120.400 -0.215 0.000 2.443 160 D HA 0.283 4.923 4.640 0.000 0.000 0.221 160 D C -2.078 174.045 176.300 -0.294 0.000 1.097 160 D CA -2.042 51.833 54.000 -0.208 0.000 0.865 160 D CB 1.440 42.137 40.800 -0.172 0.000 1.034 160 D HN 0.173 nan 8.370 nan 0.000 0.511 161 P HA -0.118 nan 4.420 nan 0.000 0.219 161 P C 1.085 178.334 177.300 -0.084 0.000 1.146 161 P CA 0.601 63.642 63.100 -0.099 0.000 0.808 161 P CB 0.502 32.231 31.700 0.048 0.000 0.779 162 E N -0.181 119.976 120.200 -0.072 0.000 2.072 162 E HA -0.071 4.279 4.350 0.000 0.000 0.190 162 E C 1.840 178.372 176.600 -0.112 0.000 0.982 162 E CA 1.384 57.755 56.400 -0.049 0.000 0.803 162 E CB -0.467 29.219 29.700 -0.024 0.000 0.755 162 E HN 0.086 nan 8.360 nan 0.000 0.453 163 A N -0.337 122.376 122.820 -0.178 0.000 2.132 163 A HA 0.264 4.584 4.320 0.000 0.000 0.213 163 A C 1.501 178.885 177.584 -0.333 0.000 1.154 163 A CA 1.082 53.001 52.037 -0.195 0.000 0.753 163 A CB -0.216 18.687 19.000 -0.161 0.000 0.826 163 A HN 0.321 nan 8.150 nan 0.000 0.469 164 G N 0.233 108.649 108.800 -0.640 0.000 2.298 164 G HA2 -0.105 3.855 3.960 0.000 0.000 0.287 164 G HA3 -0.105 3.855 3.960 0.000 0.000 0.287 164 G C 0.218 174.562 174.900 -0.927 0.000 1.075 164 G CA 0.888 45.171 45.100 -1.361 0.000 0.960 164 G HN 1.626 nan 8.290 nan 0.000 0.502 165 T N -3.184 110.984 114.554 -0.644 0.000 2.883 165 T HA 0.696 5.046 4.350 0.000 0.000 0.296 165 T C -0.473 174.120 174.700 -0.179 0.000 1.117 165 T CA -0.934 60.994 62.100 -0.288 0.000 1.006 165 T CB 2.372 71.133 68.868 -0.179 0.000 1.191 165 T HN 1.263 nan 8.240 nan 0.000 0.508 166 L N 3.161 124.342 121.223 -0.069 0.000 2.255 166 L HA 0.543 4.883 4.340 0.000 0.000 0.289 166 L C 0.966 177.826 176.870 -0.018 0.000 1.046 166 L CA -0.276 54.554 54.840 -0.017 0.000 0.816 166 L CB 0.799 42.863 42.059 0.009 0.000 1.197 166 L HN 0.745 nan 8.230 nan 0.000 0.427 167 V N 1.245 121.148 119.914 -0.018 0.000 3.307 167 V HA 0.402 4.523 4.120 0.000 0.000 0.253 167 V C 0.470 176.575 176.094 0.018 0.000 1.149 167 V CA 0.400 62.693 62.300 -0.012 0.000 1.112 167 V CB -0.333 31.472 31.823 -0.030 0.000 0.777 167 V HN 0.835 nan 8.190 nan 0.000 0.464 168 E N -0.340 119.886 120.200 0.044 0.000 2.375 168 E HA 0.376 4.726 4.350 0.000 0.000 0.280 168 E C -2.090 174.565 176.600 0.091 0.000 0.972 168 E CA -0.644 55.792 56.400 0.060 0.000 0.782 168 E CB 2.228 31.962 29.700 0.057 0.000 1.229 168 E HN 0.261 nan 8.360 nan 0.000 0.439 169 D N 2.663 123.109 120.400 0.076 0.000 2.492 169 D HA 0.304 4.944 4.640 0.000 0.000 0.248 169 D C -1.159 175.149 176.300 0.012 0.000 1.101 169 D CA -0.445 53.593 54.000 0.063 0.000 0.840 169 D CB 1.660 42.513 40.800 0.088 0.000 1.209 169 D HN 0.180 nan 8.370 nan 0.000 0.524 170 K N 2.896 123.280 120.400 -0.027 0.000 2.248 170 K HA 0.363 4.683 4.320 0.000 0.000 0.281 170 K C -2.425 174.135 176.600 -0.066 0.000 1.054 170 K CA -1.692 54.571 56.287 -0.039 0.000 0.903 170 K CB 1.223 33.685 32.500 -0.062 0.000 1.077 170 K HN 0.052 nan 8.250 nan 0.000 0.474 171 P HA -0.039 nan 4.420 nan 0.000 0.261 171 P C -0.268 177.007 177.300 -0.041 0.000 1.183 171 P CA 0.540 63.632 63.100 -0.013 0.000 0.761 171 P CB 0.526 32.248 31.700 0.038 0.000 0.785 172 I N 2.559 123.085 120.570 -0.074 0.000 3.746 172 I HA -0.068 4.102 4.170 0.000 0.000 0.262 172 I C 2.255 178.332 176.117 -0.066 0.000 1.153 172 I CA 0.066 61.279 61.300 -0.146 0.000 1.395 172 I CB -0.353 37.523 38.000 -0.207 0.000 1.589 172 I HN 0.298 nan 8.210 nan 0.000 0.441 173 Q N 1.349 121.127 119.800 -0.037 0.000 2.234 173 Q HA -0.141 4.199 4.340 0.000 0.000 0.206 173 Q C 1.532 177.560 176.000 0.046 0.000 0.980 173 Q CA 2.048 57.855 55.803 0.008 0.000 0.869 173 Q CB -0.353 28.394 28.738 0.015 0.000 0.912 173 Q HN 0.506 nan 8.270 nan 0.000 0.436 174 S N -1.733 113.999 115.700 0.053 0.000 2.539 174 S HA 0.060 4.530 4.470 0.000 0.000 0.221 174 S C -0.188 174.457 174.600 0.076 0.000 0.987 174 S CA -0.854 57.379 58.200 0.054 0.000 0.929 174 S CB -0.390 62.828 63.200 0.031 0.000 0.832 174 S HN 0.499 nan 8.310 nan 0.000 0.492 175 W N 4.606 125.855 121.300 -0.083 0.000 2.443 175 W HA 0.145 4.805 4.660 0.001 0.000 0.335 175 W C 0.018 176.535 176.519 -0.003 0.000 1.382 175 W CA 0.438 57.730 57.345 -0.088 0.000 1.305 175 W CB -0.153 29.180 29.460 -0.211 0.000 1.283 175 W HN 0.315 nan 8.180 nan 0.000 0.567 176 E N 3.074 122.868 120.200 -0.676 0.000 2.238 176 E HA -0.310 4.040 4.350 0.000 0.000 0.219 176 E C 1.370 177.798 176.600 -0.287 0.000 1.275 176 E CA 1.074 57.098 56.400 -0.628 0.000 0.714 176 E CB -1.621 27.407 29.700 -1.121 0.000 1.154 176 E HN 0.692 nan 8.360 nan 0.000 0.363 177 A N 0.294 123.025 122.820 -0.147 0.000 2.024 177 A HA -0.239 4.081 4.320 0.000 0.000 0.220 177 A C 2.052 179.593 177.584 -0.072 0.000 1.164 177 A CA 1.672 53.674 52.037 -0.058 0.000 0.643 177 A CB -0.146 18.838 19.000 -0.026 0.000 0.806 177 A HN 0.410 nan 8.150 nan 0.000 0.451 178 E N -1.266 118.871 120.200 -0.106 0.000 2.204 178 E HA -0.095 4.255 4.350 0.000 0.000 0.194 178 E C 1.605 178.117 176.600 -0.147 0.000 0.989 178 E CA 1.479 57.816 56.400 -0.105 0.000 0.824 178 E CB -0.056 29.583 29.700 -0.102 0.000 0.756 178 E HN 0.645 nan 8.360 nan 0.000 0.477 179 T N -0.872 113.556 114.554 -0.209 0.000 3.056 179 T HA 0.068 4.418 4.350 0.000 0.000 0.241 179 T C -0.106 174.319 174.700 -0.457 0.000 1.006 179 T CA 0.363 62.240 62.100 -0.372 0.000 1.115 179 T CB 0.166 68.718 68.868 -0.527 0.000 0.939 179 T HN -0.005 nan 8.240 nan 0.000 0.462 180 Y N 0.851 121.063 120.300 -0.147 0.000 2.468 180 Y HA 0.700 5.250 4.550 0.000 0.000 0.342 180 Y C 0.367 176.281 175.900 0.024 0.000 1.021 180 Y CA -1.708 56.373 58.100 -0.030 0.000 1.079 180 Y CB 0.951 39.443 38.460 0.054 0.000 1.226 180 Y HN 0.079 nan 8.280 nan 0.000 0.460 181 A N 1.831 124.795 122.820 0.241 0.000 2.425 181 A HA 0.130 4.451 4.320 0.000 0.000 0.242 181 A C 0.059 177.774 177.584 0.219 0.000 1.077 181 A CA -0.587 51.553 52.037 0.173 0.000 0.781 181 A CB 0.141 19.229 19.000 0.146 0.000 1.020 181 A HN 0.821 nan 8.150 nan 0.000 0.494 182 Q N 0.971 120.866 119.800 0.158 0.000 2.320 182 Q HA 0.042 4.382 4.340 0.000 0.000 0.311 182 Q C -2.104 173.999 176.000 0.170 0.000 1.083 182 Q CA -0.959 54.930 55.803 0.144 0.000 1.001 182 Q CB -0.057 28.742 28.738 0.102 0.000 1.074 182 Q HN 0.394 nan 8.270 nan 0.000 0.379 183 P HA -0.064 nan 4.420 nan 0.000 0.265 183 P C -1.171 176.207 177.300 0.131 0.000 1.193 183 P CA 0.210 63.380 63.100 0.116 0.000 0.765 183 P CB 0.496 32.042 31.700 -0.257 0.000 0.823 184 D N 3.193 123.740 120.400 0.245 0.000 2.329 184 D HA 0.246 4.886 4.640 0.000 0.000 0.232 184 D C -1.206 175.264 176.300 0.283 0.000 1.088 184 D CA -0.233 53.915 54.000 0.247 0.000 0.835 184 D CB 0.668 41.652 40.800 0.306 0.000 1.078 184 D HN -0.080 nan 8.370 nan 0.000 0.495 185 V N 4.989 125.012 119.914 0.182 0.000 2.407 185 V HA 0.346 4.467 4.120 0.000 0.000 0.291 185 V C -0.452 175.742 176.094 0.166 0.000 1.018 185 V CA -0.917 61.482 62.300 0.166 0.000 0.842 185 V CB 1.530 33.380 31.823 0.046 0.000 0.996 185 V HN 0.444 nan 8.190 nan 0.000 0.426 186 L N 5.226 126.596 121.223 0.244 0.000 2.318 186 L HA 0.929 5.269 4.340 0.000 0.000 0.277 186 L C -0.092 176.940 176.870 0.269 0.000 1.008 186 L CA -0.378 54.602 54.840 0.234 0.000 0.846 186 L CB 1.043 43.305 42.059 0.338 0.000 1.220 186 L HN 0.772 nan 8.230 nan 0.000 0.423 187 A N 4.267 127.160 122.820 0.121 0.000 2.442 187 A HA 0.625 4.946 4.320 0.000 0.000 0.284 187 A C -0.120 177.367 177.584 -0.162 0.000 1.058 187 A CA 0.081 52.205 52.037 0.144 0.000 0.738 187 A CB 1.382 20.462 19.000 0.133 0.000 1.242 187 A HN 1.303 nan 8.150 nan 0.000 0.421 188 V N -1.958 117.671 119.914 -0.474 0.000 3.337 188 V HA 0.386 4.506 4.120 0.000 0.000 0.307 188 V C -0.469 175.207 176.094 -0.696 0.000 1.505 188 V CA -0.311 61.449 62.300 -0.901 0.000 1.072 188 V CB -0.432 30.251 31.823 -1.900 0.000 0.929 188 V HN 0.732 nan 8.190 nan 0.000 0.455 189 W N 2.317 123.586 121.300 -0.052 0.000 2.316 189 W HA 0.509 5.169 4.660 0.000 0.000 0.308 189 W C -0.377 176.184 176.519 0.070 0.000 1.106 189 W CA -0.611 56.751 57.345 0.029 0.000 1.262 189 W CB 0.883 30.372 29.460 0.048 0.000 1.233 189 W HN 0.240 nan 8.180 nan 0.000 0.447 190 N N 3.921 122.749 118.700 0.214 0.000 2.415 190 N HA 0.062 4.803 4.740 0.000 0.000 0.246 190 N C 0.287 175.855 175.510 0.096 0.000 1.078 190 N CA 0.189 53.338 53.050 0.164 0.000 0.942 190 N CB 0.947 39.510 38.487 0.127 0.000 1.140 190 N HN 0.471 nan 8.380 nan 0.000 0.501 191 Q N 0.816 120.648 119.800 0.055 0.000 2.163 191 Q HA 0.064 4.405 4.340 0.000 0.000 0.267 191 Q C 0.122 176.131 176.000 0.016 0.000 0.833 191 Q CA -0.432 55.387 55.803 0.026 0.000 1.033 191 Q CB -0.447 28.375 28.738 0.140 0.000 1.318 191 Q HN 0.652 nan 8.270 nan 0.000 0.396 192 H N 0.204 119.351 119.070 0.127 0.000 2.575 192 H HA 0.081 4.637 4.556 0.001 0.000 0.267 192 H C 1.421 176.814 175.328 0.109 0.000 0.966 192 H CA 0.643 56.755 56.048 0.107 0.000 1.165 192 H CB 0.363 30.182 29.762 0.095 0.000 1.433 192 H HN 0.418 nan 8.280 nan 0.000 0.544 193 E N 2.068 122.214 120.200 -0.090 0.000 2.114 193 E HA -0.181 4.170 4.350 0.000 0.000 0.199 193 E C 1.580 178.249 176.600 0.116 0.000 1.008 193 E CA 1.529 57.968 56.400 0.065 0.000 0.810 193 E CB -0.520 29.188 29.700 0.014 0.000 0.739 193 E HN 0.331 nan 8.360 nan 0.000 0.456 194 S N 0.597 116.357 115.700 0.101 0.000 2.447 194 S HA -0.057 4.413 4.470 0.000 0.000 0.233 194 S C 1.988 176.653 174.600 0.107 0.000 1.006 194 S CA 1.272 59.533 58.200 0.102 0.000 0.957 194 S CB -0.051 63.207 63.200 0.097 0.000 0.773 194 S HN 0.591 nan 8.310 nan 0.000 0.507 195 S N -0.770 115.004 115.700 0.123 0.000 2.549 195 S HA 0.460 4.930 4.470 0.000 0.000 0.225 195 S C 1.400 176.067 174.600 0.112 0.000 1.039 195 S CA 0.532 58.797 58.200 0.110 0.000 0.942 195 S CB 0.319 63.583 63.200 0.105 0.000 0.881 195 S HN 0.684 nan 8.310 nan 0.000 0.503 196 G N 0.840 109.733 108.800 0.156 0.000 2.143 196 G HA2 -0.205 3.755 3.960 0.000 0.000 0.248 196 G HA3 -0.205 3.755 3.960 0.000 0.000 0.248 196 G C -0.089 174.868 174.900 0.096 0.000 0.991 196 G CA 0.185 45.374 45.100 0.148 0.000 0.689 196 G HN 0.949 nan 8.290 nan 0.000 0.522 197 V N 1.133 121.114 119.914 0.112 0.000 2.407 197 V HA 0.619 4.740 4.120 0.000 0.000 0.291 197 V C 0.403 176.551 176.094 0.090 0.000 1.018 197 V CA -0.478 61.853 62.300 0.051 0.000 0.842 197 V CB 1.787 33.628 31.823 0.031 0.000 0.996 197 V HN 0.443 nan 8.190 nan 0.000 0.426 198 M N 5.257 124.865 119.600 0.013 0.000 2.105 198 M HA 0.703 5.184 4.480 0.000 0.000 0.350 198 M C -0.105 176.198 176.300 0.005 0.000 1.308 198 M CA 0.015 55.344 55.300 0.048 0.000 1.108 198 M CB 0.508 33.072 32.600 -0.061 0.000 1.622 198 M HN 0.789 nan 8.290 nan 0.000 0.468 199 A N 3.664 126.507 122.820 0.038 0.000 2.413 199 A HA 0.878 5.198 4.320 0.000 0.000 0.307 199 A C -0.770 176.813 177.584 -0.001 0.000 1.087 199 A CA -0.600 51.428 52.037 -0.015 0.000 0.750 199 A CB 2.106 21.085 19.000 -0.036 0.000 1.296 199 A HN 0.714 nan 8.150 nan 0.000 0.423 200 T N 1.979 116.507 114.554 -0.043 0.000 2.982 200 T HA 0.688 5.038 4.350 0.000 0.000 0.321 200 T C -3.231 171.406 174.700 -0.105 0.000 1.229 200 T CA -1.301 60.783 62.100 -0.027 0.000 1.044 200 T CB 2.031 70.919 68.868 0.034 0.000 1.184 200 T HN 0.460 nan 8.240 nan 0.000 0.477 201 P HA 0.523 nan 4.420 nan 0.000 0.276 201 P C -1.176 175.924 177.300 -0.333 0.000 1.252 201 P CA -0.376 62.498 63.100 -0.377 0.000 0.802 201 P CB 0.506 31.990 31.700 -0.360 0.000 1.035 202 F N -1.242 118.297 119.950 -0.684 0.000 2.626 202 F HA 0.681 5.209 4.527 0.000 0.000 0.311 202 F C -1.788 173.510 175.800 -0.836 0.000 1.088 202 F CA -1.491 56.162 58.000 -0.578 0.000 0.949 202 F CB 0.927 39.720 39.000 -0.345 0.000 1.322 202 F HN 0.139 nan 8.300 nan 0.000 0.461 203 Y N 0.349 120.804 120.300 0.259 0.000 2.446 203 Y HA 0.729 5.279 4.550 0.000 0.000 0.345 203 Y C 0.427 176.511 175.900 0.306 0.000 0.984 203 Y CA -0.746 57.467 58.100 0.187 0.000 1.058 203 Y CB 2.188 40.761 38.460 0.188 0.000 1.220 203 Y HN 1.034 nan 8.280 nan 0.000 0.455 204 T N 0.576 115.362 114.554 0.387 0.000 2.626 204 T HA 0.904 5.254 4.350 0.000 0.000 0.299 204 T C -1.832 173.058 174.700 0.317 0.000 1.181 204 T CA -0.279 62.057 62.100 0.393 0.000 1.053 204 T CB 1.234 70.401 68.868 0.498 0.000 1.566 204 T HN 0.940 nan 8.240 nan 0.000 0.486 205 A N 1.046 124.024 122.820 0.263 0.000 2.604 205 A HA 0.782 5.102 4.320 0.000 0.000 0.295 205 A C -1.254 176.360 177.584 0.050 0.000 1.067 205 A CA -0.783 51.267 52.037 0.022 0.000 0.683 205 A CB 1.444 20.252 19.000 -0.321 0.000 1.281 205 A HN 0.631 nan 8.150 nan 0.000 0.407 206 R N 1.465 121.921 120.500 -0.074 0.000 2.316 206 R HA 0.184 4.524 4.340 0.000 0.000 0.314 206 R C 0.569 176.775 176.300 -0.157 0.000 1.069 206 R CA -0.075 55.920 56.100 -0.175 0.000 0.959 206 R CB 0.711 30.913 30.300 -0.162 0.000 0.987 206 R HN 0.808 nan 8.270 nan 0.000 0.446 207 K N 1.113 121.419 120.400 -0.156 0.000 2.209 207 K HA -0.148 4.173 4.320 0.000 0.000 0.204 207 K C 0.704 177.246 176.600 -0.097 0.000 1.048 207 K CA 1.665 57.889 56.287 -0.105 0.000 0.940 207 K CB 0.188 32.634 32.500 -0.090 0.000 0.729 207 K HN 0.546 nan 8.250 nan 0.000 0.451 208 D N 0.120 120.452 120.400 -0.113 0.000 2.325 208 D HA 0.014 4.654 4.640 0.000 0.000 0.234 208 D C 0.159 176.415 176.300 -0.073 0.000 1.122 208 D CA 0.130 54.078 54.000 -0.086 0.000 0.850 208 D CB -0.157 40.589 40.800 -0.090 0.000 0.921 208 D HN 0.081 nan 8.370 nan 0.000 0.513 209 I N 0.410 120.931 120.570 -0.082 0.000 2.474 209 I HA 0.115 4.285 4.170 0.000 0.000 0.294 209 I C 0.066 176.149 176.117 -0.057 0.000 1.005 209 I CA -1.242 60.019 61.300 -0.065 0.000 1.113 209 I CB 1.819 39.774 38.000 -0.075 0.000 1.289 209 I HN -0.210 nan 8.210 nan 0.000 0.436 210 D N 8.819 129.204 120.400 -0.025 0.000 2.570 210 D HA -0.048 4.593 4.640 0.000 0.000 0.243 210 D C -1.351 174.956 176.300 0.011 0.000 1.171 210 D CA -1.004 52.995 54.000 -0.001 0.000 0.879 210 D CB 1.144 41.954 40.800 0.017 0.000 1.143 210 D HN 0.288 nan 8.370 nan 0.000 0.511 211 P HA -0.113 nan 4.420 nan 0.000 0.228 211 P C 0.685 178.114 177.300 0.215 0.000 1.151 211 P CA 0.668 63.815 63.100 0.077 0.000 0.770 211 P CB 0.209 31.959 31.700 0.083 0.000 0.786 212 A N -0.839 122.061 122.820 0.134 0.000 2.178 212 A HA 0.007 4.327 4.320 0.000 0.000 0.211 212 A C 1.112 178.778 177.584 0.136 0.000 1.157 212 A CA 0.289 52.401 52.037 0.124 0.000 0.780 212 A CB -0.580 18.462 19.000 0.071 0.000 0.828 212 A HN 0.061 nan 8.150 nan 0.000 0.476 213 D N -0.451 120.036 120.400 0.145 0.000 2.249 213 D HA 0.302 4.942 4.640 0.000 0.000 0.246 213 D C -1.994 174.440 176.300 0.224 0.000 1.114 213 D CA -1.996 52.082 54.000 0.130 0.000 0.854 213 D CB 1.640 42.484 40.800 0.073 0.000 1.132 213 D HN -0.073 nan 8.370 nan 0.000 0.461 214 P HA -0.118 nan 4.420 nan 0.000 0.218 214 P C 1.285 178.742 177.300 0.262 0.000 1.148 214 P CA 1.081 64.328 63.100 0.244 0.000 0.822 214 P CB 0.212 31.981 31.700 0.115 0.000 0.784 215 T N -1.543 113.101 114.554 0.151 0.000 2.977 215 T HA -0.100 4.250 4.350 0.000 0.000 0.271 215 T C 1.629 176.373 174.700 0.074 0.000 1.105 215 T CA 1.222 63.385 62.100 0.105 0.000 1.116 215 T CB -0.686 68.219 68.868 0.062 0.000 0.878 215 T HN -0.012 nan 8.240 nan 0.000 0.509 216 A N -0.190 122.649 122.820 0.033 0.000 1.969 216 A HA 0.138 4.458 4.320 0.000 0.000 0.218 216 A C 0.402 177.820 177.584 -0.277 0.000 1.169 216 A CA 0.559 52.489 52.037 -0.179 0.000 0.635 216 A CB -0.489 18.295 19.000 -0.360 0.000 0.810 216 A HN 0.621 nan 8.150 nan 0.000 0.445 217 Y N 0.871 121.230 120.300 0.099 0.000 2.359 217 Y HA 0.498 5.048 4.550 0.000 0.000 0.334 217 Y C 0.597 176.583 175.900 0.145 0.000 1.058 217 Y CA -0.418 57.760 58.100 0.131 0.000 1.244 217 Y CB 0.604 39.131 38.460 0.112 0.000 1.187 217 Y HN 0.128 nan 8.280 nan 0.000 0.510 218 R N 1.190 121.843 120.500 0.256 0.000 2.807 218 R HA 0.535 4.875 4.340 0.000 0.000 0.276 218 R C -0.905 175.463 176.300 0.114 0.000 0.979 218 R CA -1.027 55.186 56.100 0.189 0.000 0.928 218 R CB 1.522 31.943 30.300 0.201 0.000 1.191 218 R HN 0.483 nan 8.270 nan 0.000 0.471 219 T N 0.754 115.308 114.554 -0.000 0.000 2.767 219 T HA 0.582 4.933 4.350 0.000 0.000 0.284 219 T C 0.151 174.503 174.700 -0.580 0.000 0.973 219 T CA -0.486 61.478 62.100 -0.227 0.000 0.996 219 T CB 1.634 70.499 68.868 -0.006 0.000 0.927 219 T HN 0.665 nan 8.240 nan 0.000 0.456 220 G N 1.667 109.740 108.800 -1.212 0.000 2.568 220 G HA2 0.712 4.672 3.960 0.000 0.000 0.313 220 G HA3 0.712 4.672 3.960 0.000 0.000 0.313 220 G C -1.669 172.353 174.900 -1.462 0.000 1.227 220 G CA -0.612 43.483 45.100 -1.675 0.000 0.979 220 G HN 0.622 nan 8.290 nan 0.000 0.486 221 L N 0.183 120.872 121.223 -0.891 0.000 2.385 221 L HA 0.692 5.032 4.340 0.000 0.000 0.273 221 L C -0.935 175.840 176.870 -0.158 0.000 0.990 221 L CA -0.849 53.692 54.840 -0.498 0.000 0.821 221 L CB 1.849 43.612 42.059 -0.494 0.000 1.279 221 L HN 0.483 nan 8.230 nan 0.000 0.412 222 L N 4.843 126.032 121.223 -0.057 0.000 2.296 222 L HA 0.757 5.097 4.340 0.000 0.000 0.286 222 L C -0.793 176.000 176.870 -0.130 0.000 1.023 222 L CA -0.085 54.696 54.840 -0.099 0.000 0.812 222 L CB 1.553 43.536 42.059 -0.127 0.000 1.223 222 L HN 0.850 nan 8.230 nan 0.000 0.421 223 T N 2.330 116.798 114.554 -0.142 0.000 2.847 223 T HA 0.489 4.839 4.350 0.000 0.000 0.291 223 T C -0.508 174.109 174.700 -0.137 0.000 0.998 223 T CA -0.625 61.404 62.100 -0.119 0.000 0.967 223 T CB 1.437 70.244 68.868 -0.102 0.000 0.954 223 T HN 0.523 nan 8.240 nan 0.000 0.441 224 M N 3.890 123.400 119.600 -0.149 0.000 2.047 224 M HA 0.368 4.848 4.480 0.000 0.000 0.342 224 M C -0.728 175.455 176.300 -0.196 0.000 1.058 224 M CA -1.097 54.074 55.300 -0.216 0.000 0.991 224 M CB 0.516 32.950 32.600 -0.277 0.000 1.474 224 M HN 0.652 nan 8.290 nan 0.000 0.419 225 D N 4.819 125.119 120.400 -0.166 0.000 2.338 225 D HA 0.102 4.743 4.640 0.000 0.000 0.255 225 D C 0.682 176.907 176.300 -0.125 0.000 1.237 225 D CA 0.104 54.041 54.000 -0.105 0.000 0.883 225 D CB 0.699 41.462 40.800 -0.061 0.000 1.087 225 D HN 0.826 nan 8.370 nan 0.000 0.485 226 L N 2.945 124.121 121.223 -0.079 0.000 2.465 226 L HA -0.034 4.306 4.340 0.000 0.000 0.224 226 L C 2.142 179.066 176.870 0.090 0.000 1.145 226 L CA 0.463 55.305 54.840 0.003 0.000 0.834 226 L CB -0.061 42.019 42.059 0.034 0.000 0.944 226 L HN 0.457 nan 8.230 nan 0.000 0.451 227 E N 0.323 120.555 120.200 0.055 0.000 2.099 227 E HA -0.112 4.238 4.350 0.000 0.000 0.191 227 E C 2.057 178.692 176.600 0.058 0.000 0.962 227 E CA 1.640 58.081 56.400 0.068 0.000 0.826 227 E CB 0.252 29.986 29.700 0.056 0.000 0.788 227 E HN 0.413 nan 8.360 nan 0.000 0.461 228 T N -2.955 111.617 114.554 0.030 0.000 3.054 228 T HA 0.186 4.536 4.350 0.000 0.000 0.259 228 T C 1.494 176.210 174.700 0.027 0.000 1.092 228 T CA 1.137 63.252 62.100 0.025 0.000 1.121 228 T CB 0.116 68.988 68.868 0.007 0.000 0.912 228 T HN 0.296 nan 8.240 nan 0.000 0.489 229 G N 1.153 109.958 108.800 0.008 0.000 2.159 229 G HA2 -0.191 3.769 3.960 0.000 0.000 0.256 229 G HA3 -0.191 3.769 3.960 0.000 0.000 0.256 229 G C -0.247 174.610 174.900 -0.070 0.000 0.977 229 G CA 0.072 45.174 45.100 0.002 0.000 0.652 229 G HN 0.608 nan 8.290 nan 0.000 0.531 230 E N -0.187 119.967 120.200 -0.077 0.000 2.191 230 E HA 0.572 4.922 4.350 0.000 0.000 0.278 230 E C 0.187 176.717 176.600 -0.117 0.000 0.972 230 E CA -0.597 55.758 56.400 -0.074 0.000 0.804 230 E CB 1.635 31.312 29.700 -0.038 0.000 1.110 230 E HN 0.453 nan 8.360 nan 0.000 0.394 231 M N 1.880 121.411 119.600 -0.115 0.000 2.294 231 M HA 0.567 5.047 4.480 0.000 0.000 0.335 231 M C -1.328 174.909 176.300 -0.104 0.000 1.079 231 M CA -0.517 54.700 55.300 -0.139 0.000 0.982 231 M CB 1.361 33.861 32.600 -0.167 0.000 1.651 231 M HN 0.534 nan 8.290 nan 0.000 0.437 232 A N 6.054 128.803 122.820 -0.117 0.000 2.365 232 A HA 0.881 5.202 4.320 0.000 0.000 0.318 232 A C -1.306 176.173 177.584 -0.174 0.000 1.091 232 A CA -0.797 51.182 52.037 -0.097 0.000 0.763 232 A CB 1.509 20.471 19.000 -0.064 0.000 1.248 232 A HN 0.934 nan 8.150 nan 0.000 0.442 233 M N 2.073 121.543 119.600 -0.216 0.000 2.263 233 M HA 0.589 5.069 4.480 0.000 0.000 0.295 233 M C -1.003 175.141 176.300 -0.260 0.000 1.028 233 M CA -0.564 54.461 55.300 -0.459 0.000 0.921 233 M CB 2.509 34.347 32.600 -1.270 0.000 1.601 233 M HN 0.874 nan 8.290 nan 0.000 0.440 234 R N 0.324 120.715 120.500 -0.182 0.000 2.663 234 R HA 0.411 4.752 4.340 0.000 0.000 0.267 234 R C -1.245 174.945 176.300 -0.183 0.000 1.038 234 R CA -0.958 55.130 56.100 -0.021 0.000 0.886 234 R CB 0.760 31.076 30.300 0.028 0.000 1.249 234 R HN 0.609 nan 8.270 nan 0.000 0.463 235 E N 1.038 121.204 120.200 -0.057 0.000 2.360 235 E HA 0.208 4.558 4.350 0.000 0.000 0.269 235 E C 0.116 176.643 176.600 -0.122 0.000 1.022 235 E CA -0.209 56.114 56.400 -0.129 0.000 0.887 235 E CB 0.950 30.709 29.700 0.099 0.000 0.990 235 E HN 0.578 nan 8.360 nan 0.000 0.426 236 V N 1.401 121.199 119.914 -0.194 0.000 3.562 236 V HA 0.344 4.464 4.120 0.000 0.000 0.270 236 V C 0.267 176.388 176.094 0.046 0.000 1.418 236 V CA 0.404 62.634 62.300 -0.116 0.000 1.033 236 V CB -0.408 31.211 31.823 -0.341 0.000 0.820 236 V HN 0.788 nan 8.190 nan 0.000 0.441 237 R N -0.648 119.878 120.500 0.044 0.000 2.774 237 R HA 0.550 4.890 4.340 0.000 0.000 0.279 237 R C -1.688 174.682 176.300 0.116 0.000 1.022 237 R CA -1.002 55.172 56.100 0.124 0.000 0.855 237 R CB 0.796 31.237 30.300 0.235 0.000 1.279 237 R HN 0.068 nan 8.270 nan 0.000 0.485 238 I N 1.993 122.639 120.570 0.127 0.000 2.496 238 I HA 0.144 4.314 4.170 0.000 0.000 0.285 238 I C 0.672 176.886 176.117 0.162 0.000 1.080 238 I CA -0.368 61.014 61.300 0.136 0.000 1.404 238 I CB 1.194 39.263 38.000 0.115 0.000 1.403 238 I HN 0.519 nan 8.210 nan 0.000 0.539 239 M N 7.437 127.154 119.600 0.195 0.000 2.350 239 M HA -0.003 4.477 4.480 0.000 0.000 0.338 239 M C 0.346 176.731 176.300 0.142 0.000 1.559 239 M CA 0.248 55.674 55.300 0.210 0.000 1.217 239 M CB 0.050 32.824 32.600 0.290 0.000 1.808 239 M HN 0.670 nan 8.290 nan 0.000 0.458 240 D N 3.824 124.286 120.400 0.103 0.000 2.473 240 D HA 0.089 4.729 4.640 0.000 0.000 0.230 240 D C 0.272 176.573 176.300 0.002 0.000 1.097 240 D CA 0.280 54.310 54.000 0.050 0.000 0.861 240 D CB 0.160 40.991 40.800 0.051 0.000 1.114 240 D HN 0.404 nan 8.370 nan 0.000 0.500 241 V N -2.630 117.267 119.914 -0.029 0.000 3.160 241 V HA 0.737 4.857 4.120 0.000 0.000 0.310 241 V C -1.297 174.641 176.094 -0.259 0.000 1.181 241 V CA -1.357 60.866 62.300 -0.129 0.000 1.047 241 V CB 2.195 33.912 31.823 -0.176 0.000 1.068 241 V HN -0.017 nan 8.190 nan 0.000 0.441 242 F N 2.189 121.884 119.950 -0.426 0.000 2.480 242 F HA 0.884 5.412 4.527 0.000 0.000 0.329 242 F C -1.321 174.201 175.800 -0.465 0.000 1.091 242 F CA -0.955 56.754 58.000 -0.485 0.000 0.972 242 F CB 1.742 40.469 39.000 -0.455 0.000 1.150 242 F HN 0.606 nan 8.300 nan 0.000 0.467 243 Y N 5.336 125.160 120.300 -0.793 0.000 2.462 243 Y HA 0.381 4.932 4.550 0.000 0.000 0.346 243 Y C 0.114 175.337 175.900 -1.129 0.000 0.976 243 Y CA -0.890 56.863 58.100 -0.578 0.000 1.044 243 Y CB 1.216 39.560 38.460 -0.193 0.000 1.230 243 Y HN 0.642 nan 8.280 nan 0.000 0.455 244 F N 0.680 120.313 119.950 -0.529 0.000 2.234 244 F HA -0.028 4.499 4.527 0.000 0.000 0.296 244 F C 1.102 176.640 175.800 -0.437 0.000 1.089 244 F CA 1.224 58.913 58.000 -0.519 0.000 1.343 244 F CB 0.470 39.157 39.000 -0.522 0.000 1.040 244 F HN 0.539 nan 8.300 nan 0.000 0.498 245 S N -1.408 114.181 115.700 -0.185 0.000 2.656 245 S HA 0.677 5.147 4.470 0.000 0.000 0.273 245 S C -0.705 173.859 174.600 -0.060 0.000 1.168 245 S CA -0.388 57.736 58.200 -0.127 0.000 0.817 245 S CB 1.860 64.881 63.200 -0.297 0.000 1.146 245 S HN 0.052 nan 8.310 nan 0.000 0.475 246 T N -1.604 112.942 114.554 -0.015 0.000 2.900 246 T HA 0.885 5.236 4.350 0.000 0.000 0.303 246 T C -0.642 174.093 174.700 0.058 0.000 1.142 246 T CA -0.586 61.509 62.100 -0.009 0.000 1.007 246 T CB 1.278 70.087 68.868 -0.098 0.000 1.156 246 T HN 1.745 nan 8.240 nan 0.000 0.490 247 A N 1.466 124.352 122.820 0.108 0.000 2.449 247 A HA 0.805 5.126 4.320 0.000 0.000 0.302 247 A C -0.758 176.938 177.584 0.186 0.000 1.048 247 A CA -0.814 51.311 52.037 0.147 0.000 0.708 247 A CB 1.781 20.878 19.000 0.162 0.000 1.274 247 A HN 0.896 nan 8.150 nan 0.000 0.410 248 V N 2.904 122.904 119.914 0.144 0.000 2.612 248 V HA 0.334 4.455 4.120 0.000 0.000 0.301 248 V C 0.159 176.359 176.094 0.176 0.000 1.046 248 V CA -0.881 61.493 62.300 0.124 0.000 0.946 248 V CB 1.689 33.547 31.823 0.057 0.000 1.003 248 V HN 1.055 nan 8.190 nan 0.000 0.459 249 N N 4.802 123.622 118.700 0.201 0.000 2.424 249 N HA 0.257 4.997 4.740 0.000 0.000 0.257 249 N C -2.191 173.391 175.510 0.120 0.000 1.250 249 N CA -2.012 51.156 53.050 0.196 0.000 0.946 249 N CB 0.321 38.959 38.487 0.251 0.000 1.175 249 N HN 0.159 nan 8.380 nan 0.000 0.477 250 P HA -0.141 nan 4.420 nan 0.000 0.216 250 P C 0.922 178.262 177.300 0.065 0.000 1.150 250 P CA 2.489 65.638 63.100 0.080 0.000 0.843 250 P CB -0.074 31.669 31.700 0.072 0.000 0.787 251 A N -0.709 122.149 122.820 0.063 0.000 2.121 251 A HA -0.113 4.207 4.320 0.000 0.000 0.218 251 A C 0.972 178.578 177.584 0.036 0.000 1.154 251 A CA 1.071 53.135 52.037 0.046 0.000 0.679 251 A CB -0.955 18.071 19.000 0.045 0.000 0.795 251 A HN 0.157 nan 8.150 nan 0.000 0.458 252 K N -1.820 118.604 120.400 0.041 0.000 3.230 252 K HA -0.165 4.155 4.320 0.000 0.000 0.285 252 K C 0.703 177.304 176.600 0.002 0.000 1.196 252 K CA 1.059 57.359 56.287 0.021 0.000 0.838 252 K CB -2.525 29.985 32.500 0.017 0.000 1.262 252 K HN 0.792 nan 8.250 nan 0.000 0.492 253 T N -2.970 111.586 114.554 0.003 0.000 3.001 253 T HA 0.217 4.567 4.350 0.000 0.000 0.251 253 T C 0.510 175.178 174.700 -0.054 0.000 1.040 253 T CA -0.294 61.797 62.100 -0.016 0.000 0.985 253 T CB 0.372 69.239 68.868 -0.002 0.000 1.011 253 T HN 0.209 nan 8.240 nan 0.000 0.509 254 R N -0.033 120.422 120.500 -0.074 0.000 2.707 254 R HA 0.786 5.127 4.340 0.000 0.000 0.272 254 R C -1.704 174.418 176.300 -0.295 0.000 1.011 254 R CA -0.663 55.301 56.100 -0.226 0.000 0.893 254 R CB 2.319 32.433 30.300 -0.310 0.000 1.233 254 R HN 0.281 nan 8.270 nan 0.000 0.464 255 A N 2.080 124.629 122.820 -0.450 0.000 2.401 255 A HA 0.824 5.145 4.320 0.000 0.000 0.310 255 A C -1.509 175.748 177.584 -0.545 0.000 1.075 255 A CA -0.543 51.301 52.037 -0.322 0.000 0.746 255 A CB 0.892 19.777 19.000 -0.192 0.000 1.277 255 A HN 0.500 nan 8.150 nan 0.000 0.425 256 F N 0.844 120.800 119.950 0.010 0.000 2.518 256 F HA 0.634 5.162 4.527 0.001 0.000 0.323 256 F C 0.797 176.559 175.800 -0.062 0.000 1.129 256 F CA -0.414 57.574 58.000 -0.020 0.000 0.920 256 F CB 2.615 41.584 39.000 -0.053 0.000 1.160 256 F HN 0.742 nan 8.300 nan 0.000 0.440 257 G N 0.967 109.784 108.800 0.029 0.000 2.448 257 G HA2 0.820 4.780 3.960 0.000 0.000 0.324 257 G HA3 0.820 4.780 3.960 0.000 0.000 0.324 257 G C -1.672 173.268 174.900 0.066 0.000 1.203 257 G CA -0.885 44.155 45.100 -0.100 0.000 0.954 257 G HN 0.923 nan 8.290 nan 0.000 0.480 258 A N 0.782 123.699 122.820 0.162 0.000 2.587 258 A HA 0.875 5.196 4.320 0.000 0.000 0.293 258 A C -0.993 176.800 177.584 0.347 0.000 1.087 258 A CA -0.489 51.682 52.037 0.224 0.000 0.692 258 A CB 1.140 20.185 19.000 0.075 0.000 1.291 258 A HN 1.474 nan 8.150 nan 0.000 0.407 259 Y N 0.029 120.447 120.300 0.198 0.000 2.243 259 Y HA 0.126 4.676 4.550 0.000 0.000 0.077 259 Y C 0.083 176.126 175.900 0.239 0.000 1.001 259 Y CA 0.128 58.400 58.100 0.287 0.000 1.760 259 Y CB 0.008 38.577 38.460 0.182 0.000 1.074 259 Y HN 0.584 nan 8.280 nan 0.000 0.180 260 N N 0.970 119.537 118.700 -0.222 0.000 2.254 260 N HA 0.157 4.898 4.740 0.000 0.000 0.190 260 N C -0.472 174.985 175.510 -0.089 0.000 1.107 260 N CA 1.146 54.023 53.050 -0.289 0.000 0.869 260 N CB 1.692 39.871 38.487 -0.514 0.000 0.983 260 N HN 0.258 nan 8.380 nan 0.000 0.487 261 V N -2.112 117.796 119.914 -0.011 0.000 3.130 261 V HA 0.600 4.720 4.120 0.000 0.000 0.310 261 V C -0.907 175.208 176.094 0.034 0.000 1.158 261 V CA -1.143 61.157 62.300 0.000 0.000 1.029 261 V CB 2.783 34.618 31.823 0.020 0.000 1.057 261 V HN -0.119 nan 8.190 nan 0.000 0.436 262 L N 1.725 122.914 121.223 -0.057 0.000 2.325 262 L HA 0.778 5.118 4.340 0.000 0.000 0.281 262 L C -0.548 176.284 176.870 -0.063 0.000 1.004 262 L CA -0.120 54.655 54.840 -0.108 0.000 0.823 262 L CB 1.431 43.261 42.059 -0.382 0.000 1.236 262 L HN 1.075 nan 8.230 nan 0.000 0.415 263 E N 3.017 123.196 120.200 -0.035 0.000 2.272 263 E HA 0.457 4.807 4.350 0.000 0.000 0.269 263 E C -1.251 175.164 176.600 -0.310 0.000 0.877 263 E CA -0.659 55.622 56.400 -0.197 0.000 0.755 263 E CB 1.909 31.478 29.700 -0.218 0.000 1.192 263 E HN 0.663 nan 8.360 nan 0.000 0.422 264 S N 2.696 118.150 115.700 -0.411 0.000 2.525 264 S HA 0.651 5.121 4.470 0.000 0.000 0.290 264 S C -0.675 173.465 174.600 -0.767 0.000 1.152 264 S CA -0.688 57.222 58.200 -0.483 0.000 1.072 264 S CB 0.620 63.680 63.200 -0.234 0.000 1.027 264 S HN 0.338 nan 8.310 nan 0.000 0.500 265 F N 0.620 120.301 119.950 -0.449 0.000 2.551 265 F HA 0.404 4.931 4.527 0.000 0.000 0.316 265 F C 0.073 175.695 175.800 -0.297 0.000 1.089 265 F CA -0.929 56.880 58.000 -0.319 0.000 0.915 265 F CB 1.678 40.491 39.000 -0.312 0.000 1.186 265 F HN 0.562 nan 8.300 nan 0.000 0.456 266 D N 3.164 123.549 120.400 -0.025 0.000 2.347 266 D HA 0.220 4.860 4.640 0.000 0.000 0.235 266 D C 0.677 176.960 176.300 -0.029 0.000 1.149 266 D CA 0.063 54.033 54.000 -0.051 0.000 0.850 266 D CB 1.011 41.786 40.800 -0.042 0.000 1.061 266 D HN 0.555 nan 8.370 nan 0.000 0.487 267 L N 2.878 124.069 121.223 -0.053 0.000 2.552 267 L HA 0.001 4.341 4.340 0.000 0.000 0.227 267 L C 1.682 178.531 176.870 -0.034 0.000 1.146 267 L CA 0.557 55.365 54.840 -0.053 0.000 0.858 267 L CB 0.006 42.026 42.059 -0.064 0.000 0.969 267 L HN 0.417 nan 8.230 nan 0.000 0.451 268 E N 0.236 120.421 120.200 -0.025 0.000 2.190 268 E HA -0.076 4.275 4.350 0.000 0.000 0.191 268 E C 1.599 178.194 176.600 -0.008 0.000 0.978 268 E CA 0.561 56.953 56.400 -0.014 0.000 0.839 268 E CB 0.279 29.972 29.700 -0.012 0.000 0.787 268 E HN 0.408 nan 8.360 nan 0.000 0.473 269 K N 0.086 120.481 120.400 -0.007 0.000 2.360 269 K HA 0.134 4.454 4.320 0.000 0.000 0.196 269 K C -0.106 176.499 176.600 0.007 0.000 1.049 269 K CA -0.073 56.215 56.287 0.001 0.000 1.049 269 K CB 0.550 33.050 32.500 0.000 0.000 0.881 269 K HN -0.082 nan 8.250 nan 0.000 0.542 270 N N 1.032 119.731 118.700 -0.000 0.000 2.714 270 N HA -0.186 4.554 4.740 0.000 0.000 0.253 270 N C -1.133 174.397 175.510 0.033 0.000 1.024 270 N CA 1.100 54.147 53.050 -0.006 0.000 0.726 270 N CB -1.005 37.473 38.487 -0.015 0.000 0.908 270 N HN 0.398 nan 8.380 nan 0.000 0.542 271 A N -0.879 121.983 122.820 0.071 0.000 2.594 271 A HA 0.727 5.048 4.320 0.000 0.000 0.291 271 A C -0.048 177.602 177.584 0.110 0.000 1.105 271 A CA -0.245 51.849 52.037 0.095 0.000 0.694 271 A CB 1.607 20.629 19.000 0.036 0.000 1.291 271 A HN 0.209 nan 8.150 nan 0.000 0.410 272 S N -0.630 115.089 115.700 0.032 0.000 2.580 272 S HA 0.478 4.948 4.470 0.000 0.000 0.274 272 S C 0.639 175.109 174.600 -0.217 0.000 1.329 272 S CA -0.275 57.771 58.200 -0.257 0.000 1.036 272 S CB -0.051 62.994 63.200 -0.258 0.000 0.919 272 S HN 0.463 nan 8.310 nan 0.000 0.515 273 I N 2.311 122.696 120.570 -0.307 0.000 3.136 273 I HA 0.383 4.554 4.170 0.000 0.000 0.262 273 I C 0.811 176.827 176.117 -0.169 0.000 1.132 273 I CA 0.097 61.282 61.300 -0.191 0.000 1.450 273 I CB 0.194 38.088 38.000 -0.177 0.000 1.315 273 I HN 0.537 nan 8.210 nan 0.000 0.460 274 K N 0.677 120.946 120.400 -0.219 0.000 2.597 274 K HA 0.468 4.789 4.320 0.000 0.000 0.282 274 K C -1.387 175.108 176.600 -0.175 0.000 0.975 274 K CA -0.708 55.488 56.287 -0.152 0.000 0.867 274 K CB 2.793 35.239 32.500 -0.091 0.000 1.465 274 K HN -0.113 nan 8.250 nan 0.000 0.417 275 R N 2.057 122.488 120.500 -0.115 0.000 2.604 275 R HA 0.589 4.929 4.340 0.000 0.000 0.281 275 R C -1.591 174.672 176.300 -0.062 0.000 1.020 275 R CA -0.657 55.388 56.100 -0.091 0.000 0.899 275 R CB 1.881 32.145 30.300 -0.060 0.000 1.205 275 R HN 0.422 nan 8.270 nan 0.000 0.450 276 V N 0.749 120.623 119.914 -0.067 0.000 3.007 276 V HA 0.744 4.865 4.120 0.000 0.000 0.311 276 V C -2.762 173.295 176.094 -0.061 0.000 1.120 276 V CA -2.313 59.953 62.300 -0.056 0.000 0.980 276 V CB 1.982 33.772 31.823 -0.055 0.000 1.033 276 V HN 0.725 nan 8.190 nan 0.000 0.429 277 P HA 0.492 nan 4.420 nan 0.000 0.276 277 P C -1.096 176.185 177.300 -0.032 0.000 1.261 277 P CA -0.452 62.629 63.100 -0.032 0.000 0.800 277 P CB 1.442 33.133 31.700 -0.015 0.000 1.066 278 L N 1.427 122.638 121.223 -0.019 0.000 2.354 278 L HA 0.381 4.721 4.340 0.000 0.000 0.269 278 L C -0.821 176.079 176.870 0.050 0.000 1.005 278 L CA -1.945 52.904 54.840 0.016 0.000 0.819 278 L CB 2.204 44.280 42.059 0.029 0.000 1.311 278 L HN 0.267 nan 8.230 nan 0.000 0.423 279 P HA -0.095 nan 4.420 nan 0.000 0.220 279 P C -0.246 177.125 177.300 0.118 0.000 1.148 279 P CA 1.409 64.561 63.100 0.087 0.000 0.803 279 P CB 0.158 31.927 31.700 0.115 0.000 0.782 280 H N -3.704 115.425 119.070 0.098 0.000 2.932 280 H HA 0.376 4.933 4.556 0.000 0.000 0.307 280 H C -1.131 174.165 175.328 -0.054 0.000 1.391 280 H CA -0.818 55.209 56.048 -0.036 0.000 1.130 280 H CB 0.238 29.922 29.762 -0.132 0.000 1.836 280 H HN -0.317 nan 8.280 nan 0.000 0.522 281 S N 0.674 116.458 115.700 0.140 0.000 2.549 281 S HA 0.229 4.699 4.470 0.000 0.000 0.283 281 S C -0.924 173.706 174.600 0.049 0.000 1.320 281 S CA -0.031 58.256 58.200 0.144 0.000 1.058 281 S CB -0.308 63.048 63.200 0.260 0.000 0.882 281 S HN 0.308 nan 8.310 nan 0.000 0.498 282 Y N 0.119 120.524 120.300 0.175 0.000 2.602 282 Y HA 0.420 4.970 4.550 0.000 0.000 0.342 282 Y C 0.470 176.473 175.900 0.171 0.000 1.029 282 Y CA -0.827 57.314 58.100 0.069 0.000 1.080 282 Y CB 1.325 39.807 38.460 0.037 0.000 1.284 282 Y HN 0.724 nan 8.280 nan 0.000 0.485 283 Y N -0.963 119.419 120.300 0.136 0.000 2.678 283 Y HA 0.073 4.623 4.550 0.001 0.000 0.274 283 Y C 1.011 176.558 175.900 -0.588 0.000 1.114 283 Y CA -0.132 57.787 58.100 -0.302 0.000 1.274 283 Y CB 0.627 38.908 38.460 -0.299 0.000 1.438 283 Y HN 0.495 nan 8.280 nan 0.000 0.493 284 S N 0.947 116.594 115.700 -0.088 0.000 2.610 284 S HA 0.599 5.069 4.470 0.000 0.000 0.273 284 S C -0.679 173.938 174.600 0.028 0.000 1.274 284 S CA -0.438 57.708 58.200 -0.090 0.000 1.023 284 S CB 1.829 65.138 63.200 0.183 0.000 0.962 284 S HN -0.023 nan 8.310 nan 0.000 0.523 285 V N 2.525 122.465 119.914 0.044 0.000 2.733 285 V HA 0.615 4.735 4.120 0.000 0.000 0.306 285 V C -0.557 175.607 176.094 0.117 0.000 1.084 285 V CA -0.790 61.555 62.300 0.075 0.000 0.905 285 V CB 1.817 33.673 31.823 0.056 0.000 1.010 285 V HN 1.004 nan 8.190 nan 0.000 0.424 286 N N 1.624 120.407 118.700 0.138 0.000 2.525 286 N HA 0.771 5.511 4.740 0.000 0.000 0.270 286 N C -1.847 173.745 175.510 0.138 0.000 1.321 286 N CA -0.250 52.887 53.050 0.146 0.000 0.797 286 N CB 2.742 41.316 38.487 0.145 0.000 1.529 286 N HN 0.396 nan 8.380 nan 0.000 0.491 287 V N 1.116 121.106 119.914 0.127 0.000 2.656 287 V HA 0.381 4.502 4.120 0.000 0.000 0.307 287 V C 0.409 176.578 176.094 0.125 0.000 1.051 287 V CA -0.899 61.455 62.300 0.089 0.000 0.893 287 V CB 1.530 33.404 31.823 0.084 0.000 0.999 287 V HN 0.829 nan 8.190 nan 0.000 0.426 288 S N 2.453 118.237 115.700 0.139 0.000 2.580 288 S HA 0.044 4.514 4.470 0.000 0.000 0.266 288 S C 1.266 175.910 174.600 0.074 0.000 1.354 288 S CA 0.396 58.672 58.200 0.126 0.000 1.008 288 S CB 0.783 64.064 63.200 0.135 0.000 0.898 288 S HN 0.775 nan 8.310 nan 0.000 0.555 289 T N 1.408 115.995 114.554 0.054 0.000 2.759 289 T HA -0.140 4.210 4.350 0.000 0.000 0.269 289 T C 1.248 175.973 174.700 0.043 0.000 1.042 289 T CA 1.854 63.982 62.100 0.048 0.000 1.140 289 T CB -0.701 68.187 68.868 0.034 0.000 0.864 289 T HN 0.938 nan 8.240 nan 0.000 0.455 290 D N 0.453 120.873 120.400 0.034 0.000 2.349 290 D HA 0.176 4.817 4.640 0.000 0.000 0.224 290 D C 1.504 177.823 176.300 0.030 0.000 1.029 290 D CA 0.663 54.679 54.000 0.027 0.000 0.879 290 D CB -0.882 39.926 40.800 0.014 0.000 0.906 290 D HN 0.418 nan 8.370 nan 0.000 0.528 291 G N 0.362 109.186 108.800 0.039 0.000 2.180 291 G HA2 -0.367 3.594 3.960 0.000 0.000 0.263 291 G HA3 -0.367 3.594 3.960 0.000 0.000 0.263 291 G C 1.049 175.958 174.900 0.015 0.000 0.989 291 G CA 1.052 46.180 45.100 0.046 0.000 0.692 291 G HN 0.728 nan 8.290 nan 0.000 0.526 292 S N -1.819 113.872 115.700 -0.015 0.000 2.517 292 S HA 0.407 4.877 4.470 0.000 0.000 0.214 292 S C 0.730 175.261 174.600 -0.115 0.000 0.991 292 S CA 1.060 59.232 58.200 -0.046 0.000 0.906 292 S CB 0.655 63.834 63.200 -0.036 0.000 0.789 292 S HN 0.564 nan 8.310 nan 0.000 0.513 293 T N 2.059 116.532 114.554 -0.136 0.000 2.848 293 T HA 0.609 4.960 4.350 0.000 0.000 0.285 293 T C -1.004 173.516 174.700 -0.300 0.000 0.995 293 T CA -0.507 61.442 62.100 -0.252 0.000 0.970 293 T CB 1.955 70.672 68.868 -0.251 0.000 0.976 293 T HN 0.042 nan 8.240 nan 0.000 0.441 294 V N 3.249 122.904 119.914 -0.432 0.000 2.398 294 V HA 0.454 4.574 4.120 0.000 0.000 0.286 294 V C -0.989 174.921 176.094 -0.307 0.000 1.026 294 V CA -0.875 61.180 62.300 -0.408 0.000 0.868 294 V CB 1.143 32.579 31.823 -0.645 0.000 0.982 294 V HN 0.859 nan 8.190 nan 0.000 0.443 295 W N 5.311 126.550 121.300 -0.101 0.000 2.417 295 W HA 0.697 5.357 4.660 0.000 0.000 0.315 295 W C -0.452 176.047 176.519 -0.034 0.000 1.045 295 W CA -0.386 56.935 57.345 -0.040 0.000 1.221 295 W CB 1.361 30.807 29.460 -0.023 0.000 1.309 295 W HN 0.322 nan 8.180 nan 0.000 0.453 296 L N 3.820 125.149 121.223 0.177 0.000 2.325 296 L HA 0.943 5.284 4.340 0.000 0.000 0.278 296 L C 0.635 177.655 176.870 0.250 0.000 1.023 296 L CA -0.557 54.310 54.840 0.045 0.000 0.811 296 L CB 1.296 43.112 42.059 -0.405 0.000 1.249 296 L HN 0.612 nan 8.230 nan 0.000 0.431 297 G N 0.123 109.132 108.800 0.348 0.000 2.815 297 G HA2 0.693 4.653 3.960 0.000 0.000 0.305 297 G HA3 0.693 4.653 3.960 0.000 0.000 0.305 297 G C -0.463 174.651 174.900 0.357 0.000 1.277 297 G CA -0.270 45.074 45.100 0.406 0.000 0.795 297 G HN 0.970 nan 8.290 nan 0.000 0.528 298 G N -2.171 106.786 108.800 0.262 0.000 2.829 298 G HA2 0.412 4.373 3.960 0.000 0.000 0.628 298 G HA3 0.412 4.373 3.960 0.000 0.000 0.628 298 G C 1.102 175.947 174.900 -0.092 0.000 1.412 298 G CA 1.375 46.601 45.100 0.210 0.000 0.864 298 G HN 2.614 nan 8.290 nan 0.000 0.544 299 A N -1.733 120.895 122.820 -0.321 0.000 1.260 299 A HA -0.257 4.063 4.320 0.000 0.000 0.276 299 A C 1.485 178.916 177.584 -0.255 0.000 1.132 299 A CA 2.765 54.470 52.037 -0.554 0.000 1.094 299 A CB -1.640 16.867 19.000 -0.822 0.000 1.471 299 A HN 1.953 nan 8.150 nan 0.000 0.723 300 L N -2.516 118.549 121.223 -0.264 0.000 2.836 300 L HA 0.639 4.980 4.340 0.000 0.000 0.216 300 L C 1.695 178.517 176.870 -0.082 0.000 1.861 300 L CA 0.059 54.758 54.840 -0.235 0.000 2.145 300 L CB 0.525 42.279 42.059 -0.507 0.000 2.671 300 L HN 0.744 nan 8.230 nan 0.000 0.594 301 G N -0.242 108.525 108.800 -0.055 0.000 4.044 301 G HA2 0.297 4.257 3.960 0.000 0.000 0.297 301 G HA3 0.297 4.257 3.960 0.000 0.000 0.297 301 G C -0.973 173.977 174.900 0.083 0.000 1.101 301 G CA 0.005 45.119 45.100 0.024 0.000 0.884 301 G HN 0.644 nan 8.290 nan 0.000 0.538 302 D N -0.448 120.042 120.400 0.150 0.000 2.819 302 D HA 0.521 5.161 4.640 0.000 0.000 0.232 302 D C -0.630 175.876 176.300 0.343 0.000 1.160 302 D CA -0.810 53.326 54.000 0.226 0.000 0.858 302 D CB 1.709 42.657 40.800 0.247 0.000 1.610 302 D HN -0.068 nan 8.370 nan 0.000 0.481 303 L N 1.382 122.796 121.223 0.318 0.000 2.272 303 L HA 0.718 5.058 4.340 0.000 0.000 0.289 303 L C -0.197 176.927 176.870 0.424 0.000 1.032 303 L CA -0.873 54.210 54.840 0.405 0.000 0.810 303 L CB 1.585 43.844 42.059 0.333 0.000 1.205 303 L HN 0.700 nan 8.230 nan 0.000 0.422 304 A N 3.145 126.145 122.820 0.299 0.000 2.304 304 A HA 0.849 5.169 4.320 0.000 0.000 0.323 304 A C -0.284 177.147 177.584 -0.255 0.000 1.195 304 A CA -0.467 51.569 52.037 -0.001 0.000 0.826 304 A CB 1.306 20.270 19.000 -0.060 0.000 1.184 304 A HN 0.724 nan 8.150 nan 0.000 0.496 305 A N 2.014 124.395 122.820 -0.732 0.000 2.292 305 A HA 0.739 5.059 4.320 0.000 0.000 0.319 305 A C -1.215 175.827 177.584 -0.904 0.000 1.206 305 A CA -0.257 51.087 52.037 -1.156 0.000 0.835 305 A CB 0.275 18.313 19.000 -1.604 0.000 1.164 305 A HN 0.739 nan 8.150 nan 0.000 0.505 306 Y N 0.445 120.393 120.300 -0.585 0.000 2.499 306 Y HA 0.302 4.852 4.550 0.000 0.000 0.347 306 Y C 0.257 175.936 175.900 -0.369 0.000 0.987 306 Y CA -0.856 57.005 58.100 -0.399 0.000 1.044 306 Y CB 1.640 39.899 38.460 -0.335 0.000 1.245 306 Y HN 0.738 nan 8.280 nan 0.000 0.461 307 D N 1.621 121.940 120.400 -0.135 0.000 2.383 307 D HA 0.127 4.767 4.640 0.000 0.000 0.252 307 D C 0.739 176.975 176.300 -0.106 0.000 1.166 307 D CA 0.366 54.288 54.000 -0.130 0.000 0.879 307 D CB 1.680 42.425 40.800 -0.092 0.000 1.164 307 D HN 0.838 nan 8.370 nan 0.000 0.462 308 A N 4.068 126.803 122.820 -0.141 0.000 2.070 308 A HA -0.182 4.139 4.320 0.000 0.000 0.220 308 A C 1.859 179.500 177.584 0.095 0.000 1.159 308 A CA 1.305 53.272 52.037 -0.116 0.000 0.656 308 A CB -0.078 18.858 19.000 -0.107 0.000 0.800 308 A HN 0.635 nan 8.150 nan 0.000 0.453 309 E N -0.814 119.408 120.200 0.038 0.000 2.132 309 E HA -0.048 4.302 4.350 0.000 0.000 0.193 309 E C 2.146 178.760 176.600 0.022 0.000 0.951 309 E CA 1.665 58.091 56.400 0.044 0.000 0.843 309 E CB -0.095 29.616 29.700 0.018 0.000 0.807 309 E HN 0.581 nan 8.360 nan 0.000 0.467 310 T N -1.736 112.819 114.554 0.002 0.000 3.057 310 T HA 0.127 4.477 4.350 0.000 0.000 0.254 310 T C 1.107 175.810 174.700 0.004 0.000 1.094 310 T CA 0.345 62.442 62.100 -0.005 0.000 1.088 310 T CB -0.113 68.744 68.868 -0.017 0.000 0.934 310 T HN 0.236 nan 8.240 nan 0.000 0.497 311 L N 0.336 121.568 121.223 0.016 0.000 4.232 311 L HA -0.175 4.165 4.340 0.000 0.000 0.415 311 L C 0.320 177.266 176.870 0.126 0.000 1.168 311 L CA 0.555 55.422 54.840 0.045 0.000 0.966 311 L CB -1.994 40.061 42.059 -0.006 0.000 2.052 311 L HN 0.601 nan 8.230 nan 0.000 0.887 312 E N 1.791 122.021 120.200 0.050 0.000 2.331 312 E HA 0.206 4.556 4.350 0.000 0.000 0.272 312 E C 0.382 176.929 176.600 -0.088 0.000 1.036 312 E CA -0.592 55.813 56.400 0.009 0.000 0.864 312 E CB 0.943 30.617 29.700 -0.043 0.000 1.035 312 E HN 0.126 nan 8.360 nan 0.000 0.408 313 K N 3.809 124.080 120.400 -0.215 0.000 2.416 313 K HA 0.011 4.332 4.320 0.000 0.000 0.283 313 K C 0.400 176.733 176.600 -0.444 0.000 1.037 313 K CA 0.178 56.065 56.287 -0.667 0.000 0.995 313 K CB 0.592 32.724 32.500 -0.615 0.000 0.938 313 K HN 0.474 nan 8.250 nan 0.000 0.475 314 K N 2.050 122.144 120.400 -0.511 0.000 2.242 314 K HA 0.136 4.456 4.320 0.000 0.000 0.200 314 K C 0.670 177.088 176.600 -0.304 0.000 1.050 314 K CA 0.498 56.576 56.287 -0.349 0.000 0.981 314 K CB 0.599 32.886 32.500 -0.356 0.000 0.795 314 K HN 0.827 nan 8.250 nan 0.000 0.477 315 G N 0.189 108.764 108.800 -0.374 0.000 2.342 315 G HA2 0.170 4.130 3.960 0.000 0.000 0.297 315 G HA3 0.170 4.130 3.960 0.000 0.000 0.297 315 G C -2.073 172.701 174.900 -0.210 0.000 1.313 315 G CA -0.670 44.289 45.100 -0.234 0.000 0.830 315 G HN -0.000 nan 8.290 nan 0.000 0.506 316 Q N -0.766 118.997 119.800 -0.061 0.000 2.309 316 Q HA 0.611 4.952 4.340 0.000 0.000 0.273 316 Q C -1.861 174.208 176.000 0.115 0.000 1.040 316 Q CA -0.718 55.109 55.803 0.040 0.000 0.834 316 Q CB 2.780 31.542 28.738 0.040 0.000 1.345 316 Q HN 0.574 nan 8.270 nan 0.000 0.414 317 V N 3.717 123.748 119.914 0.196 0.000 2.350 317 V HA 0.319 4.439 4.120 0.000 0.000 0.285 317 V C -0.807 175.368 176.094 0.136 0.000 1.014 317 V CA -0.773 61.621 62.300 0.158 0.000 0.831 317 V CB 1.591 33.516 31.823 0.169 0.000 1.000 317 V HN 0.756 nan 8.190 nan 0.000 0.433 318 D N 4.746 125.205 120.400 0.098 0.000 2.264 318 D HA 0.414 5.054 4.640 0.000 0.000 0.250 318 D C 0.142 176.483 176.300 0.068 0.000 1.113 318 D CA -0.111 53.941 54.000 0.086 0.000 0.871 318 D CB 2.075 42.914 40.800 0.065 0.000 1.167 318 D HN 0.313 nan 8.370 nan 0.000 0.447 319 L N 3.222 124.485 121.223 0.067 0.000 2.464 319 L HA 0.201 4.541 4.340 0.000 0.000 0.264 319 L C -1.754 175.140 176.870 0.040 0.000 1.199 319 L CA -1.589 53.283 54.840 0.053 0.000 0.818 319 L CB 0.022 42.114 42.059 0.055 0.000 1.102 319 L HN 0.141 nan 8.230 nan 0.000 0.473 320 P HA -0.037 nan 4.420 nan 0.000 0.263 320 P C 0.627 177.940 177.300 0.022 0.000 1.195 320 P CA 0.618 63.733 63.100 0.026 0.000 0.762 320 P CB 0.664 32.378 31.700 0.023 0.000 0.799 321 G N 3.986 112.797 108.800 0.018 0.000 2.166 321 G HA2 -0.335 3.625 3.960 0.000 0.000 0.260 321 G HA3 -0.335 3.625 3.960 0.000 0.000 0.260 321 G C 0.585 175.492 174.900 0.012 0.000 0.986 321 G CA 0.255 45.363 45.100 0.013 0.000 0.683 321 G HN 0.635 nan 8.290 nan 0.000 0.527 322 N N -2.059 116.652 118.700 0.017 0.000 2.714 322 N HA -0.214 4.527 4.740 0.000 0.000 0.250 322 N C 0.800 176.315 175.510 0.007 0.000 1.117 322 N CA 1.475 54.533 53.050 0.013 0.000 0.719 322 N CB -1.576 36.911 38.487 0.001 0.000 1.081 322 N HN 1.952 nan 8.380 nan 0.000 0.557 323 A N 0.484 123.314 122.820 0.016 0.000 2.545 323 A HA 0.274 4.594 4.320 0.000 0.000 0.253 323 A C 0.992 178.589 177.584 0.020 0.000 1.074 323 A CA 0.575 52.622 52.037 0.016 0.000 0.760 323 A CB 0.291 19.304 19.000 0.022 0.000 1.005 323 A HN 0.364 nan 8.150 nan 0.000 0.506 324 S N 2.219 117.927 115.700 0.012 0.000 2.568 324 S HA 0.196 4.667 4.470 0.000 0.000 0.282 324 S C 1.121 175.750 174.600 0.048 0.000 1.338 324 S CA 0.044 58.252 58.200 0.014 0.000 1.045 324 S CB 0.023 63.226 63.200 0.004 0.000 0.873 324 S HN 0.601 nan 8.310 nan 0.000 0.516 325 M N 3.246 122.887 119.600 0.068 0.000 2.465 325 M HA 0.112 4.592 4.480 0.000 0.000 0.249 325 M C 1.270 177.669 176.300 0.164 0.000 1.130 325 M CA 0.309 55.679 55.300 0.117 0.000 1.067 325 M CB -0.281 32.408 32.600 0.149 0.000 1.394 325 M HN 0.924 nan 8.290 nan 0.000 0.483 326 S N 1.228 117.018 115.700 0.151 0.000 3.711 326 S HA -0.253 4.218 4.470 0.000 0.000 0.625 326 S C 0.621 175.493 174.600 0.454 0.000 2.458 326 S CA 1.640 59.985 58.200 0.241 0.000 4.059 326 S CB -1.028 62.276 63.200 0.174 0.000 0.257 326 S HN 0.667 nan 8.310 nan 0.000 0.974 327 L N 0.213 121.662 121.223 0.376 0.000 2.685 327 L HA 0.749 5.089 4.340 0.000 0.000 0.233 327 L C 0.563 177.544 176.870 0.185 0.000 1.173 327 L CA 0.065 55.106 54.840 0.335 0.000 0.961 327 L CB -0.642 41.376 42.059 -0.069 0.000 1.217 327 L HN 0.675 nan 8.230 nan 0.000 0.478 328 A N 0.558 123.512 122.820 0.224 0.000 2.425 328 A HA 0.450 4.770 4.320 0.000 0.000 0.242 328 A C 0.560 178.278 177.584 0.224 0.000 1.077 328 A CA -0.071 52.063 52.037 0.162 0.000 0.781 328 A CB 0.269 19.353 19.000 0.139 0.000 1.020 328 A HN 0.451 nan 8.150 nan 0.000 0.494 329 S N -0.252 115.548 115.700 0.167 0.000 2.565 329 S HA 0.401 4.871 4.470 0.000 0.000 0.276 329 S C -0.185 174.537 174.600 0.204 0.000 1.326 329 S CA -0.419 57.914 58.200 0.223 0.000 1.045 329 S CB 0.884 64.174 63.200 0.150 0.000 0.918 329 S HN 0.538 nan 8.310 nan 0.000 0.505 330 V N 5.182 125.234 119.914 0.229 0.000 2.384 330 V HA 0.471 4.591 4.120 0.000 0.000 0.287 330 V C -0.101 176.073 176.094 0.134 0.000 1.020 330 V CA -0.834 61.567 62.300 0.169 0.000 0.850 330 V CB 1.224 33.154 31.823 0.178 0.000 0.987 330 V HN 0.704 nan 8.190 nan 0.000 0.436 331 R N 4.019 124.588 120.500 0.116 0.000 2.720 331 R HA 0.687 5.028 4.340 0.000 0.000 0.272 331 R C -0.890 175.494 176.300 0.139 0.000 0.991 331 R CA -0.887 55.281 56.100 0.114 0.000 1.010 331 R CB 2.070 32.436 30.300 0.109 0.000 1.141 331 R HN 0.657 nan 8.270 nan 0.000 0.494 332 L N 2.787 124.087 121.223 0.129 0.000 2.349 332 L HA 0.553 4.893 4.340 0.000 0.000 0.278 332 L C -1.235 175.750 176.870 0.192 0.000 0.996 332 L CA -0.737 54.153 54.840 0.083 0.000 0.825 332 L CB 0.787 42.844 42.059 -0.004 0.000 1.243 332 L HN 0.601 nan 8.230 nan 0.000 0.412 333 F N 1.634 121.604 119.950 0.034 0.000 2.679 333 F HA 0.944 5.471 4.527 0.000 0.000 0.341 333 F C -0.386 175.478 175.800 0.108 0.000 1.095 333 F CA -0.580 57.454 58.000 0.057 0.000 1.004 333 F CB 1.431 40.455 39.000 0.040 0.000 1.388 333 F HN 0.429 nan 8.300 nan 0.000 0.505 334 T N -1.145 113.536 114.554 0.212 0.000 2.916 334 T HA 0.761 5.111 4.350 0.000 0.000 0.292 334 T C -1.064 173.766 174.700 0.217 0.000 1.055 334 T CA -1.059 61.118 62.100 0.128 0.000 1.009 334 T CB 2.164 71.092 68.868 0.100 0.000 1.118 334 T HN 0.876 nan 8.240 nan 0.000 0.497 335 R N 0.718 121.327 120.500 0.183 0.000 2.621 335 R HA 0.324 4.664 4.340 0.000 0.000 0.284 335 R C -1.257 175.114 176.300 0.120 0.000 0.998 335 R CA -0.877 55.308 56.100 0.142 0.000 0.895 335 R CB 1.732 32.081 30.300 0.083 0.000 1.195 335 R HN 0.731 nan 8.270 nan 0.000 0.450 336 D N 4.594 125.043 120.400 0.083 0.000 2.380 336 D HA -0.056 4.584 4.640 0.000 0.000 0.270 336 D C 0.032 176.371 176.300 0.064 0.000 1.363 336 D CA 0.953 54.992 54.000 0.064 0.000 1.057 336 D CB 0.375 41.203 40.800 0.047 0.000 1.096 336 D HN 0.338 nan 8.370 nan 0.000 0.524 337 E N 0.000 120.242 120.200 0.070 0.000 2.725 337 E HA 0.000 4.350 4.350 0.000 0.000 0.291 337 E CA 0.000 56.438 56.400 0.063 0.000 0.976 337 E CB 0.000 29.723 29.700 0.038 0.000 0.812 337 E HN 0.000 nan 8.360 nan 0.000 0.440