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 3cb2_1_A DATA FIRST_RESID 2 DATA SEQUENCE PREIITLQLG QCGNQIGFEF WKQLCAEHGI SPEAIVEEFA TEGTDRKDVF DATA SEQUENCE FYQADDEHYI PRAVLLDLEP RVIHSILNSP YAKLYNPENI YLSEHGGGAG DATA SEQUENCE NNWASGFSQG EKIHEDIFDI IDREADGSDS LEGFVLCHSI AGGTGSGLGS DATA SEQUENCE YLLERLNDRY PKKLVQTYSV FPNQDEMSDV VVQPYNSLLT LKRLTQNADC DATA SEQUENCE LVVLDNTALN RIATDRLHIQ NPSFSQINQL VSTIMSASTT TLRYPGYMNN DATA SEQUENCE DLIGLIASLI PTPRLHFLMT GYTPLTXXXX XXSVRKTTVL DVMRRLLQPK DATA SEQUENCE NVMVSTGRDX XTNHCYIAIL NIIQGEVDPT QVHKSLQRIR ERKLANFIPW DATA SEQUENCE GPASIQVALS RKSPYXXXXX RVSGLMMANH TSISSLFERT CRQYDKLRKR DATA SEQUENCE EAFLEQFRKE DMFKDNFDEM DTSREIVQQL IDEYHAATRP DYISW 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.285 177.300 -0.025 0.000 1.155 2 P CA 0.000 63.095 63.100 -0.009 0.000 0.800 2 P CB 0.000 31.691 31.700 -0.014 0.000 0.726 3 R N 0.474 120.949 120.500 -0.043 0.000 2.797 3 R HA 0.476 4.806 4.340 -0.016 0.000 0.230 3 R C -0.674 175.551 176.300 -0.125 0.000 1.591 3 R CA -0.665 55.393 56.100 -0.071 0.000 1.501 3 R CB 0.336 30.608 30.300 -0.046 0.000 1.524 3 R HN 0.422 nan 8.270 nan 0.000 0.711 4 E N 1.683 121.799 120.200 -0.139 0.000 2.398 4 E HA 0.261 4.601 4.350 -0.016 0.000 0.263 4 E C -0.268 176.168 176.600 -0.273 0.000 1.046 4 E CA 0.194 56.483 56.400 -0.185 0.000 0.908 4 E CB 0.982 30.595 29.700 -0.146 0.000 0.963 4 E HN 0.388 nan 8.360 nan 0.000 0.431 5 I N 2.839 123.198 120.570 -0.351 0.000 2.465 5 I HA 0.338 4.498 4.170 -0.016 0.000 0.291 5 I C -0.624 175.368 176.117 -0.209 0.000 1.014 5 I CA -0.617 60.468 61.300 -0.359 0.000 1.093 5 I CB 1.268 38.954 38.000 -0.522 0.000 1.267 5 I HN 0.300 nan 8.210 nan 0.000 0.431 6 I N 5.018 125.485 120.570 -0.172 0.000 2.354 6 I HA 0.310 4.470 4.170 -0.016 0.000 0.292 6 I C -0.199 176.014 176.117 0.161 0.000 0.989 6 I CA -0.240 61.065 61.300 0.008 0.000 1.188 6 I CB 1.797 39.767 38.000 -0.051 0.000 1.342 6 I HN 0.471 nan 8.210 nan 0.000 0.457 7 T N 7.380 122.105 114.554 0.286 0.000 2.795 7 T HA 0.602 4.942 4.350 -0.016 0.000 0.282 7 T C -0.262 174.584 174.700 0.243 0.000 0.980 7 T CA -0.475 61.813 62.100 0.313 0.000 1.012 7 T CB 0.787 69.947 68.868 0.487 0.000 0.936 7 T HN 0.263 nan 8.240 nan 0.000 0.457 8 L N 3.541 124.862 121.223 0.163 0.000 2.325 8 L HA 0.509 4.839 4.340 -0.016 0.000 0.281 8 L C 0.035 176.951 176.870 0.076 0.000 1.004 8 L CA -0.809 54.080 54.840 0.081 0.000 0.823 8 L CB 1.449 43.510 42.059 0.003 0.000 1.236 8 L HN 0.477 nan 8.230 nan 0.000 0.415 9 Q N 4.713 124.553 119.800 0.066 0.000 2.348 9 Q HA 0.689 5.020 4.340 -0.016 0.000 0.265 9 Q C -1.284 174.732 176.000 0.026 0.000 0.998 9 Q CA -0.350 55.494 55.803 0.069 0.000 0.831 9 Q CB 2.438 31.229 28.738 0.088 0.000 1.251 9 Q HN 0.506 nan 8.270 nan 0.000 0.456 10 L N 1.523 122.772 121.223 0.043 0.000 2.386 10 L HA 0.829 5.159 4.340 -0.016 0.000 0.271 10 L C 0.533 177.424 176.870 0.035 0.000 0.993 10 L CA -0.855 54.000 54.840 0.026 0.000 0.819 10 L CB 1.608 43.681 42.059 0.024 0.000 1.294 10 L HN 0.871 nan 8.230 nan 0.000 0.414 11 G N 1.652 110.452 108.800 0.001 0.000 2.796 11 G HA2 -0.290 3.660 3.960 -0.016 0.000 0.226 11 G HA3 -0.290 3.660 3.960 -0.016 0.000 0.226 11 G C 0.254 175.134 174.900 -0.034 0.000 1.381 11 G CA 0.629 45.721 45.100 -0.013 0.000 0.867 11 G HN 0.869 nan 8.290 nan 0.000 0.552 12 Q N -1.113 118.654 119.800 -0.055 0.000 1.993 12 Q HA -0.168 4.162 4.340 -0.016 0.000 0.202 12 Q C 2.910 178.850 176.000 -0.099 0.000 0.984 12 Q CA 3.155 58.906 55.803 -0.086 0.000 0.837 12 Q CB -0.528 28.141 28.738 -0.115 0.000 0.902 12 Q HN 1.081 nan 8.270 nan 0.000 0.423 13 C N 0.200 119.430 119.300 -0.117 0.000 2.442 13 C HA -0.053 4.397 4.460 -0.016 0.000 0.279 13 C C 2.778 177.753 174.990 -0.026 0.000 1.237 13 C CA 1.487 60.434 59.018 -0.119 0.000 1.722 13 C CB -1.602 26.067 27.740 -0.120 0.000 2.056 13 C HN 0.787 nan 8.230 nan 0.000 0.469 14 G N 0.545 109.359 108.800 0.023 0.000 2.476 14 G HA2 -0.280 3.670 3.960 -0.016 0.000 0.218 14 G HA3 -0.280 3.670 3.960 -0.016 0.000 0.218 14 G C 1.576 176.515 174.900 0.066 0.000 1.164 14 G CA 1.221 46.364 45.100 0.072 0.000 0.768 14 G HN 0.698 nan 8.290 nan 0.000 0.560 15 N N 0.205 118.927 118.700 0.036 0.000 2.188 15 N HA -0.074 4.656 4.740 -0.016 0.000 0.184 15 N C 2.419 177.984 175.510 0.092 0.000 1.018 15 N CA 1.016 54.090 53.050 0.039 0.000 0.858 15 N CB -0.226 38.241 38.487 -0.034 0.000 0.989 15 N HN 0.490 nan 8.380 nan 0.000 0.426 16 Q N 0.687 120.519 119.800 0.054 0.000 2.046 16 Q HA -0.072 4.258 4.340 -0.016 0.000 0.200 16 Q C 2.354 178.439 176.000 0.142 0.000 0.975 16 Q CA 1.210 57.071 55.803 0.096 0.000 0.836 16 Q CB -0.086 28.661 28.738 0.016 0.000 0.896 16 Q HN 0.532 nan 8.270 nan 0.000 0.428 17 I N -2.959 117.660 120.570 0.083 0.000 2.353 17 I HA 0.004 4.164 4.170 -0.016 0.000 0.248 17 I C 2.107 178.280 176.117 0.093 0.000 1.119 17 I CA 1.472 62.809 61.300 0.063 0.000 1.417 17 I CB -0.866 37.142 38.000 0.014 0.000 1.078 17 I HN 0.046 nan 8.210 nan 0.000 0.421 18 G N 1.259 110.141 108.800 0.136 0.000 2.476 18 G HA2 -0.344 3.607 3.960 -0.016 0.000 0.218 18 G HA3 -0.344 3.607 3.960 -0.016 0.000 0.218 18 G C 1.541 176.725 174.900 0.473 0.000 1.164 18 G CA 1.142 46.393 45.100 0.252 0.000 0.768 18 G HN 0.480 nan 8.290 nan 0.000 0.560 19 F N 1.780 121.888 119.950 0.262 0.000 2.134 19 F HA -0.027 4.490 4.527 -0.017 0.000 0.299 19 F C 2.613 178.506 175.800 0.156 0.000 1.097 19 F CA 1.734 59.903 58.000 0.282 0.000 1.264 19 F CB -0.050 39.042 39.000 0.154 0.000 1.001 19 F HN 0.094 nan 8.300 nan 0.000 0.479 20 E N -0.208 120.000 120.200 0.013 0.000 2.106 20 E HA -0.233 4.107 4.350 -0.016 0.000 0.192 20 E C 2.162 178.676 176.600 -0.144 0.000 0.984 20 E CA 1.189 57.500 56.400 -0.148 0.000 0.806 20 E CB -1.050 28.630 29.700 -0.033 0.000 0.750 20 E HN 0.522 nan 8.360 nan 0.000 0.458 21 F N -0.128 119.684 119.950 -0.230 0.000 2.102 21 F HA -0.199 4.319 4.527 -0.015 0.000 0.298 21 F C 1.919 177.469 175.800 -0.417 0.000 1.105 21 F CA 1.547 59.319 58.000 -0.381 0.000 1.239 21 F CB -0.477 38.218 39.000 -0.509 0.000 0.991 21 F HN -0.009 nan 8.300 nan 0.000 0.474 22 W N 0.996 122.173 121.300 -0.206 0.000 2.418 22 W HA -0.048 4.601 4.660 -0.018 0.000 0.292 22 W C 2.465 178.786 176.519 -0.329 0.000 1.213 22 W CA 0.975 58.153 57.345 -0.278 0.000 1.283 22 W CB -0.389 29.044 29.460 -0.044 0.000 1.119 22 W HN -0.155 nan 8.180 nan 0.000 0.542 23 K N 0.215 120.426 120.400 -0.314 0.000 2.044 23 K HA -0.291 4.019 4.320 -0.016 0.000 0.210 23 K C 1.948 178.418 176.600 -0.217 0.000 1.049 23 K CA 1.972 57.993 56.287 -0.443 0.000 0.927 23 K CB -0.356 31.728 32.500 -0.693 0.000 0.713 23 K HN 0.112 nan 8.250 nan 0.000 0.443 24 Q N 1.103 120.743 119.800 -0.267 0.000 2.046 24 Q HA -0.066 4.264 4.340 -0.016 0.000 0.200 24 Q C 1.964 177.822 176.000 -0.237 0.000 0.975 24 Q CA 1.212 56.872 55.803 -0.238 0.000 0.836 24 Q CB -0.063 28.509 28.738 -0.277 0.000 0.896 24 Q HN 0.238 nan 8.270 nan 0.000 0.428 25 L N -0.483 120.531 121.223 -0.348 0.000 2.046 25 L HA -0.254 4.076 4.340 -0.016 0.000 0.208 25 L C 2.514 179.430 176.870 0.077 0.000 1.077 25 L CA 1.239 55.972 54.840 -0.178 0.000 0.747 25 L CB -0.760 41.102 42.059 -0.330 0.000 0.896 25 L HN 0.444 nan 8.230 nan 0.000 0.432 26 C N -0.155 119.204 119.300 0.097 0.000 2.413 26 C HA -0.188 4.262 4.460 -0.016 0.000 0.276 26 C C 3.136 178.078 174.990 -0.080 0.000 1.236 26 C CA 0.794 59.824 59.018 0.020 0.000 1.735 26 C CB -1.059 26.747 27.740 0.111 0.000 2.031 26 C HN 0.634 nan 8.230 nan 0.000 0.474 27 A N 0.490 123.274 122.820 -0.061 0.000 1.877 27 A HA -0.215 4.095 4.320 -0.016 0.000 0.216 27 A C 2.025 179.555 177.584 -0.091 0.000 1.186 27 A CA 1.801 53.792 52.037 -0.077 0.000 0.620 27 A CB -0.590 18.386 19.000 -0.040 0.000 0.822 27 A HN 0.730 nan 8.150 nan 0.000 0.443 28 E N -1.152 118.995 120.200 -0.089 0.000 2.150 28 E HA -0.143 4.198 4.350 -0.016 0.000 0.193 28 E C 1.254 177.799 176.600 -0.092 0.000 0.985 28 E CA 0.980 57.334 56.400 -0.075 0.000 0.814 28 E CB -0.183 29.408 29.700 -0.182 0.000 0.752 28 E HN 0.700 nan 8.360 nan 0.000 0.466 29 H N -0.694 118.325 119.070 -0.084 0.000 2.529 29 H HA 0.155 4.701 4.556 -0.016 0.000 0.277 29 H C 0.890 175.950 175.328 -0.447 0.000 1.004 29 H CA 0.713 56.664 56.048 -0.160 0.000 1.167 29 H CB 0.827 30.422 29.762 -0.278 0.000 1.445 29 H HN 0.263 nan 8.280 nan 0.000 0.554 30 G N 1.763 110.114 108.800 -0.750 0.000 2.272 30 G HA2 -0.266 3.684 3.960 -0.016 0.000 0.280 30 G HA3 -0.266 3.684 3.960 -0.016 0.000 0.280 30 G C 0.006 174.582 174.900 -0.541 0.000 1.067 30 G CA 0.111 44.509 45.100 -1.169 0.000 0.902 30 G HN 0.351 nan 8.290 nan 0.000 0.500 31 I N 1.375 121.712 120.570 -0.388 0.000 2.377 31 I HA 0.400 4.561 4.170 -0.016 0.000 0.293 31 I C 1.162 177.170 176.117 -0.182 0.000 0.987 31 I CA -0.506 60.618 61.300 -0.292 0.000 1.185 31 I CB 1.747 39.501 38.000 -0.410 0.000 1.341 31 I HN 0.365 nan 8.210 nan 0.000 0.455 32 S N 5.816 121.430 115.700 -0.142 0.000 2.589 32 S HA 0.232 4.692 4.470 -0.016 0.000 0.265 32 S C -1.847 172.665 174.600 -0.147 0.000 1.342 32 S CA -0.892 57.228 58.200 -0.133 0.000 1.005 32 S CB 0.521 63.650 63.200 -0.119 0.000 0.909 32 S HN 0.422 nan 8.310 nan 0.000 0.555 33 P HA -0.058 nan 4.420 nan 0.000 0.223 33 P C 0.543 177.681 177.300 -0.270 0.000 1.144 33 P CA 1.180 63.933 63.100 -0.578 0.000 0.783 33 P CB -0.042 31.091 31.700 -0.945 0.000 0.771 34 E N -1.686 118.411 120.200 -0.172 0.000 2.476 34 E HA 0.373 4.713 4.350 -0.016 0.000 0.196 34 E C 0.602 177.181 176.600 -0.035 0.000 1.029 34 E CA 0.224 56.556 56.400 -0.115 0.000 0.896 34 E CB 0.155 29.773 29.700 -0.137 0.000 1.012 34 E HN 0.005 nan 8.360 nan 0.000 0.475 35 A N 1.006 123.829 122.820 0.004 0.000 3.157 35 A HA -0.191 4.119 4.320 -0.016 0.000 0.237 35 A C 0.144 177.794 177.584 0.110 0.000 1.330 35 A CA 0.318 52.410 52.037 0.092 0.000 0.992 35 A CB -2.377 16.794 19.000 0.285 0.000 1.131 35 A HN 0.275 nan 8.150 nan 0.000 0.781 36 I N 0.239 120.824 120.570 0.025 0.000 2.315 36 I HA 0.402 4.562 4.170 -0.016 0.000 0.291 36 I C 0.803 176.913 176.117 -0.011 0.000 1.006 36 I CA -0.558 60.758 61.300 0.027 0.000 1.265 36 I CB 1.665 39.654 38.000 -0.019 0.000 1.387 36 I HN 0.218 nan 8.210 nan 0.000 0.475 37 V N 6.337 126.278 119.914 0.045 0.000 2.715 37 V HA 0.212 4.322 4.120 -0.016 0.000 0.299 37 V C 0.879 176.940 176.094 -0.055 0.000 1.054 37 V CA -0.128 62.150 62.300 -0.036 0.000 1.077 37 V CB 1.129 32.979 31.823 0.045 0.000 0.972 37 V HN 0.930 nan 8.190 nan 0.000 0.484 38 E N 3.447 123.593 120.200 -0.089 0.000 2.481 38 E HA 0.199 4.539 4.350 -0.016 0.000 0.263 38 E C 1.263 177.842 176.600 -0.034 0.000 0.992 38 E CA 0.537 56.919 56.400 -0.031 0.000 0.938 38 E CB -0.226 29.508 29.700 0.057 0.000 0.933 38 E HN 1.254 nan 8.360 nan 0.000 0.453 39 E N 0.671 120.793 120.200 -0.131 0.000 2.160 39 E HA -0.054 4.286 4.350 -0.016 0.000 0.195 39 E C 1.169 177.488 176.600 -0.469 0.000 0.991 39 E CA 1.609 57.774 56.400 -0.391 0.000 0.810 39 E CB -0.447 28.842 29.700 -0.685 0.000 0.742 39 E HN 0.717 nan 8.360 nan 0.000 0.466 40 F N -0.126 119.864 119.950 0.067 0.000 2.684 40 F HA 0.561 5.079 4.527 -0.016 0.000 0.298 40 F C 1.266 177.112 175.800 0.077 0.000 1.120 40 F CA -0.432 57.605 58.000 0.062 0.000 1.332 40 F CB 0.451 39.480 39.000 0.049 0.000 0.986 40 F HN 0.247 nan 8.300 nan 0.000 0.524 41 A N 1.098 124.036 122.820 0.197 0.000 2.567 41 A HA 0.386 4.696 4.320 -0.016 0.000 0.240 41 A C 0.890 178.561 177.584 0.146 0.000 1.053 41 A CA 0.638 52.788 52.037 0.188 0.000 0.755 41 A CB -0.635 18.454 19.000 0.148 0.000 0.978 41 A HN 0.472 nan 8.150 nan 0.000 0.507 42 T N 1.620 116.254 114.554 0.134 0.000 2.884 42 T HA 0.551 4.891 4.350 -0.016 0.000 0.298 42 T C 0.456 175.214 174.700 0.098 0.000 0.998 42 T CA 0.420 62.581 62.100 0.102 0.000 1.124 42 T CB 0.004 68.920 68.868 0.081 0.000 0.931 42 T HN 1.328 nan 8.240 nan 0.000 0.531 43 E N 1.052 121.302 120.200 0.083 0.000 2.373 43 E HA 0.529 4.869 4.350 -0.016 0.000 0.263 43 E C 1.292 177.938 176.600 0.076 0.000 1.073 43 E CA -0.254 56.193 56.400 0.077 0.000 0.894 43 E CB -0.113 29.627 29.700 0.066 0.000 1.008 43 E HN 2.245 nan 8.360 nan 0.000 0.420 44 G N 1.004 109.850 108.800 0.077 0.000 2.379 44 G HA2 -0.264 3.686 3.960 -0.016 0.000 0.297 44 G HA3 -0.264 3.686 3.960 -0.016 0.000 0.297 44 G C 0.914 175.870 174.900 0.093 0.000 1.004 44 G CA 1.339 46.485 45.100 0.077 0.000 0.921 44 G HN 1.157 nan 8.290 nan 0.000 0.511 45 T N -1.311 113.313 114.554 0.116 0.000 3.014 45 T HA 0.325 4.666 4.350 -0.016 0.000 0.250 45 T C 0.809 175.652 174.700 0.238 0.000 1.060 45 T CA 1.492 63.681 62.100 0.149 0.000 1.040 45 T CB 0.065 69.015 68.868 0.136 0.000 0.971 45 T HN 0.831 nan 8.240 nan 0.000 0.497 46 D N -0.700 119.820 120.400 0.200 0.000 2.752 46 D HA 0.383 5.014 4.640 -0.016 0.000 0.313 46 D C -0.752 175.588 176.300 0.067 0.000 1.225 46 D CA -0.834 53.273 54.000 0.177 0.000 0.976 46 D CB 0.692 41.588 40.800 0.160 0.000 1.443 46 D HN -0.230 nan 8.370 nan 0.000 0.515 47 R N 0.144 120.633 120.500 -0.019 0.000 2.886 47 R HA 0.279 4.610 4.340 -0.016 0.000 0.306 47 R C 0.539 176.813 176.300 -0.044 0.000 1.300 47 R CA -0.377 55.727 56.100 0.007 0.000 1.441 47 R CB 0.230 30.569 30.300 0.064 0.000 1.328 47 R HN 0.506 nan 8.270 nan 0.000 0.629 48 K N 0.888 121.194 120.400 -0.156 0.000 2.089 48 K HA -0.215 4.095 4.320 -0.016 0.000 0.210 48 K C 1.335 178.020 176.600 0.141 0.000 1.048 48 K CA 2.165 58.343 56.287 -0.182 0.000 0.926 48 K CB 0.135 32.415 32.500 -0.367 0.000 0.714 48 K HN 0.441 nan 8.250 nan 0.000 0.448 49 D N 0.548 121.023 120.400 0.124 0.000 2.228 49 D HA -0.168 4.463 4.640 -0.016 0.000 0.203 49 D C 1.702 178.073 176.300 0.119 0.000 0.988 49 D CA 1.145 55.242 54.000 0.162 0.000 0.864 49 D CB -0.358 40.509 40.800 0.112 0.000 0.928 49 D HN 0.066 nan 8.370 nan 0.000 0.469 50 V N -0.471 119.483 119.914 0.066 0.000 2.427 50 V HA -0.179 3.931 4.120 -0.016 0.000 0.248 50 V C 1.873 177.824 176.094 -0.238 0.000 1.051 50 V CA 1.411 63.647 62.300 -0.107 0.000 1.048 50 V CB -0.588 31.144 31.823 -0.153 0.000 0.666 50 V HN 0.116 nan 8.190 nan 0.000 0.456 51 F N -2.653 117.356 119.950 0.099 0.000 2.724 51 F HA 0.417 4.934 4.527 -0.017 0.000 0.306 51 F C 0.502 176.241 175.800 -0.102 0.000 1.100 51 F CA -0.246 57.791 58.000 0.061 0.000 1.255 51 F CB 0.519 39.498 39.000 -0.036 0.000 1.072 51 F HN -0.012 nan 8.300 nan 0.000 0.589 52 F N -0.760 119.371 119.950 0.302 0.000 2.563 52 F HA 0.461 4.979 4.527 -0.015 0.000 0.316 52 F C -0.421 175.511 175.800 0.219 0.000 1.076 52 F CA -1.727 56.380 58.000 0.179 0.000 0.921 52 F CB 1.406 40.487 39.000 0.137 0.000 1.209 52 F HN -0.185 nan 8.300 nan 0.000 0.462 53 Y N -1.117 119.341 120.300 0.262 0.000 2.602 53 Y HA 0.660 5.201 4.550 -0.017 0.000 0.342 53 Y C -1.030 174.863 175.900 -0.011 0.000 1.029 53 Y CA -1.467 56.703 58.100 0.116 0.000 1.080 53 Y CB 0.954 39.429 38.460 0.025 0.000 1.284 53 Y HN 0.482 nan 8.280 nan 0.000 0.485 54 Q N 1.816 121.623 119.800 0.011 0.000 2.256 54 Q HA 0.620 4.950 4.340 -0.016 0.000 0.254 54 Q C -0.322 175.597 176.000 -0.135 0.000 0.916 54 Q CA -0.800 54.833 55.803 -0.284 0.000 0.932 54 Q CB 1.934 30.447 28.738 -0.375 0.000 1.207 54 Q HN 0.921 nan 8.270 nan 0.000 0.426 55 A N 2.413 125.057 122.820 -0.293 0.000 2.310 55 A HA 0.028 4.338 4.320 -0.016 0.000 0.260 55 A C 0.627 178.175 177.584 -0.059 0.000 1.112 55 A CA -0.324 51.621 52.037 -0.153 0.000 0.804 55 A CB 0.257 19.098 19.000 -0.265 0.000 1.081 55 A HN 0.829 nan 8.150 nan 0.000 0.499 56 D N 0.386 120.788 120.400 0.003 0.000 2.149 56 D HA -0.190 4.440 4.640 -0.016 0.000 0.194 56 D C 0.946 177.247 176.300 0.003 0.000 1.001 56 D CA 2.092 56.096 54.000 0.007 0.000 0.849 56 D CB -0.229 40.585 40.800 0.023 0.000 0.939 56 D HN 0.755 nan 8.370 nan 0.000 0.449 57 D N -0.281 120.141 120.400 0.036 0.000 2.319 57 D HA -0.037 4.593 4.640 -0.016 0.000 0.230 57 D C 0.232 176.542 176.300 0.016 0.000 1.094 57 D CA 0.147 54.169 54.000 0.037 0.000 0.856 57 D CB -0.207 40.630 40.800 0.062 0.000 0.915 57 D HN 0.268 nan 8.370 nan 0.000 0.517 58 E N -1.218 118.954 120.200 -0.047 0.000 4.129 58 E HA -0.210 4.130 4.350 -0.016 0.000 0.354 58 E C 0.098 176.579 176.600 -0.198 0.000 0.673 58 E CA 0.878 57.194 56.400 -0.139 0.000 1.347 58 E CB -1.665 27.979 29.700 -0.093 0.000 1.722 58 E HN 0.799 nan 8.360 nan 0.000 0.410 59 H N 0.104 119.062 119.070 -0.187 0.000 2.582 59 H HA 0.236 4.782 4.556 -0.016 0.000 0.345 59 H C -0.459 174.737 175.328 -0.221 0.000 1.104 59 H CA -0.082 55.870 56.048 -0.160 0.000 1.390 59 H CB 0.231 29.941 29.762 -0.086 0.000 1.461 59 H HN -0.016 nan 8.280 nan 0.000 0.551 60 Y N 2.572 122.750 120.300 -0.203 0.000 2.346 60 Y HA 0.257 4.797 4.550 -0.017 0.000 0.330 60 Y C 0.542 176.281 175.900 -0.268 0.000 1.178 60 Y CA -0.079 57.870 58.100 -0.252 0.000 1.331 60 Y CB 0.769 39.054 38.460 -0.291 0.000 1.253 60 Y HN 0.493 nan 8.280 nan 0.000 0.529 61 I N 5.173 125.634 120.570 -0.182 0.000 2.499 61 I HA 0.315 4.476 4.170 -0.016 0.000 0.288 61 I C -2.594 173.297 176.117 -0.377 0.000 1.048 61 I CA -2.605 58.449 61.300 -0.411 0.000 1.062 61 I CB 2.163 39.623 38.000 -0.900 0.000 1.238 61 I HN 0.337 nan 8.210 nan 0.000 0.426 62 P HA 0.090 nan 4.420 nan 0.000 0.267 62 P C -0.733 176.267 177.300 -0.501 0.000 1.205 62 P CA -0.228 62.278 63.100 -0.991 0.000 0.765 62 P CB 0.323 30.987 31.700 -1.727 0.000 0.828 63 R N 2.463 122.852 120.500 -0.186 0.000 3.641 63 R HA 0.422 4.753 4.340 -0.016 0.000 0.189 63 R C 0.018 176.409 176.300 0.151 0.000 1.706 63 R CA -0.051 56.144 56.100 0.158 0.000 1.311 63 R CB -0.397 30.035 30.300 0.219 0.000 1.330 63 R HN 0.430 nan 8.270 nan 0.000 0.727 64 A N 1.163 124.013 122.820 0.051 0.000 2.422 64 A HA 0.535 4.845 4.320 -0.016 0.000 0.302 64 A C -0.693 176.930 177.584 0.065 0.000 1.041 64 A CA -0.651 51.454 52.037 0.113 0.000 0.708 64 A CB 1.725 20.717 19.000 -0.014 0.000 1.257 64 A HN 0.222 nan 8.150 nan 0.000 0.414 65 V N 3.318 123.274 119.914 0.069 0.000 2.417 65 V HA 0.447 4.558 4.120 -0.016 0.000 0.291 65 V C -0.408 175.669 176.094 -0.030 0.000 1.024 65 V CA -0.345 61.957 62.300 0.004 0.000 0.861 65 V CB 1.229 33.044 31.823 -0.014 0.000 0.985 65 V HN 0.718 nan 8.190 nan 0.000 0.436 66 L N 6.377 127.549 121.223 -0.084 0.000 2.298 66 L HA 0.666 4.996 4.340 -0.016 0.000 0.284 66 L C -0.809 176.025 176.870 -0.061 0.000 1.013 66 L CA -0.386 54.386 54.840 -0.112 0.000 0.824 66 L CB 1.227 43.139 42.059 -0.244 0.000 1.221 66 L HN 0.406 nan 8.230 nan 0.000 0.418 67 L N 3.328 124.526 121.223 -0.041 0.000 2.385 67 L HA 0.680 5.010 4.340 -0.016 0.000 0.273 67 L C -1.052 175.802 176.870 -0.027 0.000 0.990 67 L CA -0.374 54.464 54.840 -0.003 0.000 0.821 67 L CB 2.427 44.479 42.059 -0.012 0.000 1.279 67 L HN 0.538 nan 8.230 nan 0.000 0.412 68 D N 1.617 121.996 120.400 -0.036 0.000 2.623 68 D HA 0.372 5.003 4.640 -0.016 0.000 0.241 68 D C -0.312 175.945 176.300 -0.071 0.000 1.241 68 D CA -0.456 53.508 54.000 -0.061 0.000 0.788 68 D CB 2.651 43.394 40.800 -0.096 0.000 1.413 68 D HN 0.352 nan 8.370 nan 0.000 0.429 69 L N 1.128 122.312 121.223 -0.065 0.000 2.667 69 L HA 0.268 4.598 4.340 -0.016 0.000 0.232 69 L C 0.356 177.179 176.870 -0.079 0.000 1.138 69 L CA 0.032 54.831 54.840 -0.068 0.000 0.921 69 L CB -0.015 42.014 42.059 -0.049 0.000 1.180 69 L HN 0.366 nan 8.230 nan 0.000 0.487 70 E N -1.793 118.351 120.200 -0.093 0.000 2.372 70 E HA 0.316 4.657 4.350 -0.016 0.000 0.279 70 E C -2.545 173.977 176.600 -0.128 0.000 0.946 70 E CA -1.657 54.689 56.400 -0.089 0.000 0.769 70 E CB 1.893 31.558 29.700 -0.058 0.000 1.230 70 E HN -0.268 nan 8.360 nan 0.000 0.442 71 P HA -0.006 nan 4.420 nan 0.000 0.224 71 P C 1.177 178.360 177.300 -0.195 0.000 1.157 71 P CA 0.424 63.373 63.100 -0.251 0.000 0.799 71 P CB 0.215 31.854 31.700 -0.102 0.000 0.809 72 R N 0.392 120.857 120.500 -0.058 0.000 2.122 72 R HA -0.153 4.177 4.340 -0.016 0.000 0.236 72 R C 1.856 178.135 176.300 -0.035 0.000 1.129 72 R CA 2.227 58.324 56.100 -0.005 0.000 0.925 72 R CB -1.045 29.253 30.300 -0.002 0.000 0.850 72 R HN -0.019 nan 8.270 nan 0.000 0.431 73 V N 0.954 120.821 119.914 -0.078 0.000 2.307 73 V HA -0.239 3.871 4.120 -0.016 0.000 0.245 73 V C 2.384 178.389 176.094 -0.148 0.000 1.045 73 V CA 1.906 64.147 62.300 -0.097 0.000 1.024 73 V CB -0.401 31.366 31.823 -0.092 0.000 0.651 73 V HN 0.369 nan 8.190 nan 0.000 0.449 74 I N -0.750 119.707 120.570 -0.188 0.000 2.286 74 I HA -0.245 3.915 4.170 -0.016 0.000 0.248 74 I C 2.567 178.582 176.117 -0.169 0.000 1.115 74 I CA 1.291 62.455 61.300 -0.226 0.000 1.392 74 I CB -0.450 37.392 38.000 -0.265 0.000 1.065 74 I HN 0.389 nan 8.210 nan 0.000 0.418 75 H N 0.027 119.039 119.070 -0.097 0.000 2.389 75 H HA -0.073 4.474 4.556 -0.016 0.000 0.299 75 H C 2.573 177.853 175.328 -0.081 0.000 1.081 75 H CA 1.386 57.389 56.048 -0.075 0.000 1.345 75 H CB -0.348 29.380 29.762 -0.056 0.000 1.393 75 H HN 0.251 nan 8.280 nan 0.000 0.520 76 S N 0.540 116.251 115.700 0.018 0.000 2.359 76 S HA -0.112 4.349 4.470 -0.016 0.000 0.224 76 S C 2.433 176.950 174.600 -0.138 0.000 1.035 76 S CA 1.091 59.263 58.200 -0.046 0.000 1.018 76 S CB -0.285 62.875 63.200 -0.066 0.000 0.876 76 S HN 0.295 nan 8.310 nan 0.000 0.448 77 I N 1.373 121.774 120.570 -0.280 0.000 2.286 77 I HA -0.156 4.004 4.170 -0.016 0.000 0.248 77 I C 1.720 177.783 176.117 -0.090 0.000 1.115 77 I CA 1.147 62.183 61.300 -0.441 0.000 1.392 77 I CB -0.335 37.354 38.000 -0.518 0.000 1.065 77 I HN 0.228 nan 8.210 nan 0.000 0.418 78 L N 0.349 121.563 121.223 -0.016 0.000 2.554 78 L HA -0.002 4.329 4.340 -0.016 0.000 0.226 78 L C 1.258 178.163 176.870 0.058 0.000 1.137 78 L CA 0.431 55.307 54.840 0.059 0.000 0.863 78 L CB -0.465 41.640 42.059 0.077 0.000 0.985 78 L HN 0.314 nan 8.230 nan 0.000 0.451 79 N N -0.566 118.159 118.700 0.042 0.000 2.236 79 N HA 0.022 4.753 4.740 -0.016 0.000 0.196 79 N C 0.801 176.352 175.510 0.069 0.000 1.114 79 N CA 0.118 53.193 53.050 0.041 0.000 0.859 79 N CB 0.569 39.069 38.487 0.022 0.000 0.982 79 N HN 0.244 nan 8.380 nan 0.000 0.493 80 S N 0.645 116.410 115.700 0.108 0.000 2.681 80 S HA 0.381 4.841 4.470 -0.016 0.000 0.270 80 S C -1.724 172.997 174.600 0.200 0.000 1.209 80 S CA -0.922 57.400 58.200 0.203 0.000 0.988 80 S CB 1.561 64.968 63.200 0.345 0.000 1.006 80 S HN -0.195 nan 8.310 nan 0.000 0.558 81 P HA 0.023 nan 4.420 nan 0.000 0.228 81 P C -0.029 177.221 177.300 -0.083 0.000 1.151 81 P CA 0.999 64.107 63.100 0.014 0.000 0.770 81 P CB -0.203 31.448 31.700 -0.082 0.000 0.786 82 Y N -1.373 119.037 120.300 0.183 0.000 2.470 82 Y HA 0.351 4.892 4.550 -0.016 0.000 0.284 82 Y C 2.187 178.189 175.900 0.171 0.000 1.188 82 Y CA -0.164 58.047 58.100 0.186 0.000 1.269 82 Y CB -0.978 37.692 38.460 0.349 0.000 1.094 82 Y HN -0.078 nan 8.280 nan 0.000 0.518 83 A N 0.147 123.104 122.820 0.227 0.000 1.917 83 A HA -0.214 4.096 4.320 -0.016 0.000 0.219 83 A C 2.193 179.857 177.584 0.133 0.000 1.182 83 A CA 1.905 54.044 52.037 0.169 0.000 0.633 83 A CB -0.407 18.651 19.000 0.097 0.000 0.819 83 A HN 0.235 nan 8.150 nan 0.000 0.448 84 K N -1.209 119.228 120.400 0.063 0.000 2.444 84 K HA 0.245 4.555 4.320 -0.016 0.000 0.193 84 K C 1.629 178.249 176.600 0.033 0.000 1.024 84 K CA 0.550 56.846 56.287 0.015 0.000 1.077 84 K CB -0.433 32.021 32.500 -0.076 0.000 0.833 84 K HN 0.547 nan 8.250 nan 0.000 0.517 85 L N -0.277 120.965 121.223 0.032 0.000 2.023 85 L HA 0.160 4.490 4.340 -0.016 0.000 0.205 85 L C 0.551 177.348 176.870 -0.122 0.000 1.073 85 L CA 1.495 56.302 54.840 -0.055 0.000 0.745 85 L CB -0.300 41.668 42.059 -0.152 0.000 0.900 85 L HN 0.273 nan 8.230 nan 0.000 0.435 86 Y N 0.676 121.006 120.300 0.049 0.000 2.397 86 Y HA 0.074 4.614 4.550 -0.015 0.000 0.335 86 Y C 0.816 176.718 175.900 0.003 0.000 1.213 86 Y CA -0.436 57.644 58.100 -0.032 0.000 1.391 86 Y CB -0.109 38.334 38.460 -0.028 0.000 1.293 86 Y HN 0.137 nan 8.280 nan 0.000 0.557 87 N N 4.144 122.933 118.700 0.148 0.000 2.438 87 N HA 0.021 4.751 4.740 -0.016 0.000 0.267 87 N C -2.004 173.581 175.510 0.125 0.000 1.222 87 N CA -1.565 51.560 53.050 0.125 0.000 0.930 87 N CB 1.040 39.609 38.487 0.138 0.000 1.083 87 N HN 0.309 nan 8.380 nan 0.000 0.476 88 P HA -0.090 nan 4.420 nan 0.000 0.219 88 P C 0.434 177.776 177.300 0.069 0.000 1.146 88 P CA 1.203 64.353 63.100 0.083 0.000 0.808 88 P CB 0.322 32.065 31.700 0.072 0.000 0.779 89 E N -1.057 119.189 120.200 0.077 0.000 2.427 89 E HA -0.061 4.279 4.350 -0.016 0.000 0.196 89 E C 0.890 177.529 176.600 0.066 0.000 1.028 89 E CA 0.379 56.821 56.400 0.070 0.000 0.864 89 E CB -0.399 29.342 29.700 0.068 0.000 0.813 89 E HN 0.271 nan 8.360 nan 0.000 0.514 90 N N 0.078 118.817 118.700 0.065 0.000 2.336 90 N HA 0.103 4.833 4.740 -0.016 0.000 0.189 90 N C -0.244 175.275 175.510 0.015 0.000 1.113 90 N CA 0.303 53.379 53.050 0.043 0.000 0.858 90 N CB 0.477 38.998 38.487 0.057 0.000 0.970 90 N HN 0.069 nan 8.380 nan 0.000 0.471 91 I N 0.750 121.332 120.570 0.019 0.000 2.304 91 I HA 0.147 4.307 4.170 -0.016 0.000 0.291 91 I C -0.938 175.211 176.117 0.054 0.000 1.018 91 I CA -0.719 60.573 61.300 -0.013 0.000 1.260 91 I CB 0.540 38.512 38.000 -0.047 0.000 1.390 91 I HN -0.018 nan 8.210 nan 0.000 0.475 92 Y N 7.893 128.135 120.300 -0.096 0.000 2.331 92 Y HA 0.612 5.152 4.550 -0.016 0.000 0.334 92 Y C -1.415 174.423 175.900 -0.103 0.000 0.960 92 Y CA -1.082 56.965 58.100 -0.088 0.000 1.130 92 Y CB 1.558 39.965 38.460 -0.089 0.000 1.164 92 Y HN 0.460 nan 8.280 nan 0.000 0.458 93 L N 5.867 126.752 121.223 -0.564 0.000 2.343 93 L HA 0.573 4.904 4.340 -0.016 0.000 0.278 93 L C -1.079 175.432 176.870 -0.599 0.000 0.996 93 L CA -0.148 54.422 54.840 -0.450 0.000 0.831 93 L CB 1.738 43.600 42.059 -0.328 0.000 1.232 93 L HN 0.540 nan 8.230 nan 0.000 0.413 94 S N 3.357 118.807 115.700 -0.416 0.000 2.461 94 S HA 0.615 5.075 4.470 -0.016 0.000 0.322 94 S C 0.645 175.156 174.600 -0.147 0.000 1.063 94 S CA 0.273 58.311 58.200 -0.270 0.000 1.120 94 S CB 0.851 64.015 63.200 -0.061 0.000 0.968 94 S HN 0.851 nan 8.310 nan 0.000 0.467 95 E N 2.209 122.329 120.200 -0.134 0.000 2.465 95 E HA 0.163 4.503 4.350 -0.016 0.000 0.195 95 E C 1.439 178.005 176.600 -0.057 0.000 1.028 95 E CA 0.777 57.125 56.400 -0.086 0.000 0.899 95 E CB -1.510 28.143 29.700 -0.080 0.000 1.032 95 E HN 1.052 nan 8.360 nan 0.000 0.468 96 H N -0.442 118.596 119.070 -0.053 0.000 2.389 96 H HA 0.195 4.741 4.556 -0.016 0.000 0.299 96 H C 2.534 177.847 175.328 -0.025 0.000 1.081 96 H CA 1.646 57.675 56.048 -0.032 0.000 1.345 96 H CB -0.137 29.611 29.762 -0.023 0.000 1.393 96 H HN 0.518 nan 8.280 nan 0.000 0.520 97 G N -1.224 107.559 108.800 -0.028 0.000 2.985 97 G HA2 0.364 4.314 3.960 -0.016 0.000 0.209 97 G HA3 0.364 4.314 3.960 -0.016 0.000 0.209 97 G C 1.502 176.388 174.900 -0.024 0.000 1.165 97 G CA 0.384 45.471 45.100 -0.023 0.000 0.776 97 G HN 1.573 nan 8.290 nan 0.000 0.541 98 G N -0.629 108.154 108.800 -0.028 0.000 2.225 98 G HA2 0.317 4.268 3.960 -0.016 0.000 0.264 98 G HA3 0.317 4.268 3.960 -0.016 0.000 0.264 98 G C 0.895 175.778 174.900 -0.028 0.000 1.060 98 G CA 0.586 45.670 45.100 -0.025 0.000 0.833 98 G HN 1.996 nan 8.290 nan 0.000 0.498 99 G N -1.722 107.057 108.800 -0.035 0.000 2.796 99 G HA2 0.360 4.310 3.960 -0.016 0.000 0.571 99 G HA3 0.360 4.310 3.960 -0.016 0.000 0.571 99 G C 0.791 175.671 174.900 -0.033 0.000 1.370 99 G CA 0.792 45.870 45.100 -0.036 0.000 0.856 99 G HN 1.973 nan 8.290 nan 0.000 0.538 100 A N -0.245 122.556 122.820 -0.032 0.000 2.308 100 A HA 0.626 4.936 4.320 -0.016 0.000 0.217 100 A C 2.405 179.971 177.584 -0.030 0.000 1.216 100 A CA 1.590 53.609 52.037 -0.031 0.000 0.864 100 A CB -0.593 18.391 19.000 -0.028 0.000 0.902 100 A HN 2.957 nan 8.150 nan 0.000 0.499 101 G N 0.848 109.632 108.800 -0.027 0.000 2.356 101 G HA2 -0.322 3.628 3.960 -0.016 0.000 0.296 101 G HA3 -0.322 3.628 3.960 -0.016 0.000 0.296 101 G C 0.212 175.095 174.900 -0.028 0.000 1.022 101 G CA 0.367 45.450 45.100 -0.028 0.000 0.961 101 G HN 0.667 nan 8.290 nan 0.000 0.510 102 N N -0.919 117.774 118.700 -0.012 0.000 2.701 102 N HA -0.203 4.527 4.740 -0.016 0.000 0.250 102 N C -0.076 175.442 175.510 0.013 0.000 1.046 102 N CA 1.749 54.804 53.050 0.008 0.000 0.733 102 N CB -0.784 37.708 38.487 0.008 0.000 0.973 102 N HN 0.886 nan 8.380 nan 0.000 0.541 103 N N -0.812 117.882 118.700 -0.011 0.000 2.346 103 N HA 0.096 4.826 4.740 -0.016 0.000 0.289 103 N C 0.679 176.226 175.510 0.062 0.000 1.027 103 N CA -0.516 52.492 53.050 -0.070 0.000 0.864 103 N CB 0.820 39.160 38.487 -0.245 0.000 1.370 103 N HN 0.219 nan 8.380 nan 0.000 0.481 104 W N 4.762 126.079 121.300 0.029 0.000 2.358 104 W HA -0.102 4.534 4.660 -0.040 0.000 0.303 104 W C 1.827 178.497 176.519 0.251 0.000 1.208 104 W CA 2.257 59.726 57.345 0.207 0.000 1.274 104 W CB -0.001 29.671 29.460 0.352 0.000 1.138 104 W HN 0.751 nan 8.180 nan 0.000 0.515 105 A N -0.493 122.695 122.820 0.612 0.000 1.902 105 A HA -0.252 4.058 4.320 -0.016 0.000 0.217 105 A C 2.045 179.740 177.584 0.185 0.000 1.181 105 A CA 2.258 54.624 52.037 0.549 0.000 0.623 105 A CB -1.542 17.873 19.000 0.691 0.000 0.818 105 A HN 0.329 nan 8.150 nan 0.000 0.443 106 S N -0.654 115.083 115.700 0.063 0.000 2.368 106 S HA -0.039 4.422 4.470 -0.016 0.000 0.225 106 S C 2.015 176.596 174.600 -0.032 0.000 1.030 106 S CA 1.806 60.010 58.200 0.008 0.000 0.999 106 S CB -0.655 62.528 63.200 -0.027 0.000 0.844 106 S HN 0.690 nan 8.310 nan 0.000 0.459 107 G N -0.119 108.642 108.800 -0.065 0.000 2.402 107 G HA2 -0.113 3.837 3.960 -0.016 0.000 0.216 107 G HA3 -0.113 3.837 3.960 -0.016 0.000 0.216 107 G C 1.268 176.055 174.900 -0.189 0.000 1.162 107 G CA 0.684 45.714 45.100 -0.117 0.000 0.777 107 G HN 0.564 nan 8.290 nan 0.000 0.539 108 F N 1.723 121.403 119.950 -0.449 0.000 2.075 108 F HA -0.083 4.430 4.527 -0.023 0.000 0.297 108 F C 2.996 178.581 175.800 -0.359 0.000 1.113 108 F CA 1.865 59.571 58.000 -0.491 0.000 1.218 108 F CB -0.234 38.252 39.000 -0.856 0.000 0.984 108 F HN 0.207 nan 8.300 nan 0.000 0.472 109 S N -0.334 115.390 115.700 0.039 0.000 2.400 109 S HA -0.252 4.209 4.470 -0.016 0.000 0.232 109 S C 1.928 176.431 174.600 -0.161 0.000 1.025 109 S CA 1.713 59.907 58.200 -0.009 0.000 0.993 109 S CB -0.439 62.802 63.200 0.069 0.000 0.808 109 S HN 0.638 nan 8.310 nan 0.000 0.478 110 Q N -0.131 119.568 119.800 -0.169 0.000 2.172 110 Q HA 0.025 4.355 4.340 -0.016 0.000 0.200 110 Q C 2.412 178.250 176.000 -0.270 0.000 0.964 110 Q CA 1.017 56.723 55.803 -0.163 0.000 0.855 110 Q CB -0.614 28.063 28.738 -0.102 0.000 0.918 110 Q HN 0.708 nan 8.270 nan 0.000 0.444 111 G N 1.694 110.213 108.800 -0.467 0.000 2.476 111 G HA2 -0.301 3.649 3.960 -0.016 0.000 0.218 111 G HA3 -0.301 3.649 3.960 -0.016 0.000 0.218 111 G C 1.092 175.406 174.900 -0.977 0.000 1.164 111 G CA 0.921 45.575 45.100 -0.742 0.000 0.768 111 G HN 0.370 nan 8.290 nan 0.000 0.560 112 E N 0.240 119.779 120.200 -1.102 0.000 2.118 112 E HA -0.135 4.205 4.350 -0.016 0.000 0.195 112 E C 2.730 179.206 176.600 -0.206 0.000 0.992 112 E CA 1.335 57.380 56.400 -0.592 0.000 0.804 112 E CB -0.120 29.366 29.700 -0.358 0.000 0.741 112 E HN 0.324 nan 8.360 nan 0.000 0.458 113 K N 0.803 121.097 120.400 -0.177 0.000 2.103 113 K HA -0.015 4.295 4.320 -0.016 0.000 0.204 113 K C 2.097 178.686 176.600 -0.017 0.000 1.052 113 K CA 1.195 57.442 56.287 -0.068 0.000 0.945 113 K CB -0.490 31.977 32.500 -0.055 0.000 0.722 113 K HN 0.483 nan 8.250 nan 0.000 0.443 114 I N -1.697 118.850 120.570 -0.037 0.000 3.904 114 I HA 0.287 4.447 4.170 -0.016 0.000 0.333 114 I C 2.042 178.143 176.117 -0.026 0.000 1.361 114 I CA 0.261 61.554 61.300 -0.011 0.000 1.116 114 I CB -0.471 37.551 38.000 0.037 0.000 1.028 114 I HN 0.140 nan 8.210 nan 0.000 0.398 115 H N 2.240 121.302 119.070 -0.014 0.000 2.321 115 H HA -0.237 4.312 4.556 -0.011 0.000 0.295 115 H C 1.955 177.374 175.328 0.152 0.000 1.102 115 H CA 2.814 58.959 56.048 0.161 0.000 1.266 115 H CB 0.129 30.019 29.762 0.213 0.000 1.363 115 H HN 0.509 nan 8.280 nan 0.000 0.492 116 E N -0.463 119.825 120.200 0.147 0.000 2.072 116 E HA -0.141 4.200 4.350 -0.016 0.000 0.191 116 E C 1.869 178.439 176.600 -0.050 0.000 0.985 116 E CA 0.965 57.413 56.400 0.079 0.000 0.801 116 E CB 0.070 29.832 29.700 0.103 0.000 0.750 116 E HN 0.613 nan 8.360 nan 0.000 0.452 117 D N 0.992 121.310 120.400 -0.136 0.000 2.097 117 D HA -0.163 4.467 4.640 -0.016 0.000 0.195 117 D C 2.176 178.203 176.300 -0.456 0.000 0.989 117 D CA 1.110 54.937 54.000 -0.289 0.000 0.827 117 D CB -0.279 40.258 40.800 -0.439 0.000 0.966 117 D HN 0.343 nan 8.370 nan 0.000 0.456 118 I N -2.608 117.631 120.570 -0.552 0.000 2.353 118 I HA -0.125 4.035 4.170 -0.016 0.000 0.248 118 I C 1.954 177.776 176.117 -0.492 0.000 1.119 118 I CA 1.161 62.115 61.300 -0.576 0.000 1.417 118 I CB -0.644 37.010 38.000 -0.576 0.000 1.078 118 I HN -0.201 nan 8.210 nan 0.000 0.421 119 F N 2.041 121.810 119.950 -0.301 0.000 2.456 119 F HA -0.093 4.424 4.527 -0.017 0.000 0.298 119 F C 2.130 177.856 175.800 -0.123 0.000 1.104 119 F CA 1.484 59.345 58.000 -0.230 0.000 1.435 119 F CB -0.309 38.479 39.000 -0.353 0.000 1.078 119 F HN 0.193 nan 8.300 nan 0.000 0.546 120 D N 0.818 121.221 120.400 0.005 0.000 2.117 120 D HA -0.190 4.440 4.640 -0.016 0.000 0.197 120 D C 2.077 178.373 176.300 -0.006 0.000 0.987 120 D CA 1.540 55.545 54.000 0.007 0.000 0.829 120 D CB -0.119 40.673 40.800 -0.014 0.000 0.961 120 D HN 0.278 nan 8.370 nan 0.000 0.460 121 I N -0.043 120.486 120.570 -0.068 0.000 2.163 121 I HA -0.202 3.959 4.170 -0.016 0.000 0.240 121 I C 2.390 178.489 176.117 -0.030 0.000 1.081 121 I CA 0.765 62.032 61.300 -0.054 0.000 1.353 121 I CB -0.251 37.694 38.000 -0.093 0.000 1.054 121 I HN 0.086 nan 8.210 nan 0.000 0.407 122 I N 0.705 121.232 120.570 -0.072 0.000 2.142 122 I HA -0.291 3.869 4.170 -0.016 0.000 0.240 122 I C 2.124 178.324 176.117 0.139 0.000 1.078 122 I CA 1.435 62.732 61.300 -0.004 0.000 1.343 122 I CB -0.526 37.373 38.000 -0.169 0.000 1.046 122 I HN 0.208 nan 8.210 nan 0.000 0.405 123 D N 0.500 121.038 120.400 0.231 0.000 2.133 123 D HA -0.219 4.411 4.640 -0.016 0.000 0.195 123 D C 2.164 178.551 176.300 0.146 0.000 0.997 123 D CA 1.094 55.261 54.000 0.279 0.000 0.840 123 D CB -0.352 40.591 40.800 0.238 0.000 0.947 123 D HN 0.232 nan 8.370 nan 0.000 0.452 124 R N 0.634 121.180 120.500 0.078 0.000 2.080 124 R HA -0.150 4.180 4.340 -0.016 0.000 0.236 124 R C 1.879 178.172 176.300 -0.011 0.000 1.137 124 R CA 1.256 57.371 56.100 0.026 0.000 0.943 124 R CB 0.099 30.405 30.300 0.011 0.000 0.846 124 R HN 0.069 nan 8.270 nan 0.000 0.431 125 E N 0.144 120.340 120.200 -0.007 0.000 2.106 125 E HA -0.150 4.191 4.350 -0.016 0.000 0.192 125 E C 1.866 178.426 176.600 -0.067 0.000 0.984 125 E CA 1.223 57.592 56.400 -0.051 0.000 0.806 125 E CB -0.228 29.472 29.700 0.001 0.000 0.750 125 E HN 0.462 nan 8.360 nan 0.000 0.458 126 A N 1.813 124.624 122.820 -0.014 0.000 1.858 126 A HA -0.192 4.118 4.320 -0.016 0.000 0.216 126 A C 1.814 179.398 177.584 0.001 0.000 1.190 126 A CA 1.858 53.865 52.037 -0.049 0.000 0.617 126 A CB -0.453 18.538 19.000 -0.015 0.000 0.827 126 A HN 0.061 nan 8.150 nan 0.000 0.443 127 D N -0.400 120.033 120.400 0.054 0.000 2.219 127 D HA -0.031 4.599 4.640 -0.016 0.000 0.205 127 D C 1.906 178.192 176.300 -0.023 0.000 0.970 127 D CA 1.272 55.295 54.000 0.038 0.000 0.851 127 D CB -0.535 40.295 40.800 0.050 0.000 0.943 127 D HN 0.454 nan 8.370 nan 0.000 0.488 128 G N -0.276 108.483 108.800 -0.068 0.000 2.650 128 G HA2 -0.062 3.888 3.960 -0.016 0.000 0.214 128 G HA3 -0.062 3.888 3.960 -0.016 0.000 0.214 128 G C 0.563 175.381 174.900 -0.136 0.000 1.136 128 G CA 0.013 45.038 45.100 -0.125 0.000 0.789 128 G HN 0.136 nan 8.290 nan 0.000 0.536 129 S N 1.005 116.637 115.700 -0.114 0.000 2.545 129 S HA 0.199 4.659 4.470 -0.016 0.000 0.275 129 S C 0.522 175.079 174.600 -0.070 0.000 1.299 129 S CA -0.581 57.556 58.200 -0.105 0.000 1.048 129 S CB 1.617 64.741 63.200 -0.128 0.000 0.938 129 S HN 0.158 nan 8.310 nan 0.000 0.496 130 D N 1.554 121.919 120.400 -0.058 0.000 2.149 130 D HA -0.012 4.618 4.640 -0.016 0.000 0.201 130 D C 0.627 176.905 176.300 -0.035 0.000 0.972 130 D CA 1.087 55.065 54.000 -0.038 0.000 0.835 130 D CB 0.179 40.963 40.800 -0.027 0.000 0.966 130 D HN 0.449 nan 8.370 nan 0.000 0.476 131 S N 0.067 115.739 115.700 -0.048 0.000 2.564 131 S HA 0.207 4.667 4.470 -0.016 0.000 0.141 131 S C -0.905 173.647 174.600 -0.080 0.000 1.474 131 S CA -0.684 57.487 58.200 -0.048 0.000 1.236 131 S CB -0.382 62.798 63.200 -0.032 0.000 1.481 131 S HN 0.033 nan 8.310 nan 0.000 0.397 132 L N 3.686 124.844 121.223 -0.109 0.000 2.584 132 L HA 0.295 4.625 4.340 -0.016 0.000 0.272 132 L C 1.348 178.112 176.870 -0.176 0.000 1.195 132 L CA 1.101 55.829 54.840 -0.187 0.000 0.920 132 L CB 0.332 42.237 42.059 -0.258 0.000 1.173 132 L HN 0.640 nan 8.230 nan 0.000 0.489 133 E N 3.405 123.489 120.200 -0.194 0.000 2.051 133 E HA 0.168 4.508 4.350 -0.016 0.000 0.189 133 E C 0.702 177.187 176.600 -0.191 0.000 0.979 133 E CA 0.785 57.093 56.400 -0.153 0.000 0.803 133 E CB 0.245 29.867 29.700 -0.130 0.000 0.761 133 E HN 0.939 nan 8.360 nan 0.000 0.451 134 G N -0.578 108.025 108.800 -0.328 0.000 2.360 134 G HA2 0.272 4.222 3.960 -0.016 0.000 0.276 134 G HA3 0.272 4.222 3.960 -0.016 0.000 0.276 134 G C -1.676 172.879 174.900 -0.575 0.000 1.256 134 G CA -0.957 43.885 45.100 -0.431 0.000 0.890 134 G HN 0.032 nan 8.290 nan 0.000 0.486 135 F N -0.333 119.567 119.950 -0.083 0.000 2.522 135 F HA 0.719 5.239 4.527 -0.012 0.000 0.324 135 F C 0.245 176.025 175.800 -0.033 0.000 1.077 135 F CA -0.962 56.997 58.000 -0.068 0.000 0.944 135 F CB 2.595 41.542 39.000 -0.088 0.000 1.175 135 F HN 0.248 nan 8.300 nan 0.000 0.468 136 V N 3.850 123.876 119.914 0.186 0.000 2.444 136 V HA 0.401 4.511 4.120 -0.016 0.000 0.294 136 V C -0.930 175.246 176.094 0.137 0.000 1.022 136 V CA -0.704 61.684 62.300 0.147 0.000 0.850 136 V CB 1.760 33.693 31.823 0.183 0.000 0.992 136 V HN 0.559 nan 8.190 nan 0.000 0.426 137 L N 6.258 127.532 121.223 0.085 0.000 2.282 137 L HA 0.643 4.974 4.340 -0.016 0.000 0.288 137 L C -0.365 176.585 176.870 0.132 0.000 1.033 137 L CA 0.253 55.114 54.840 0.034 0.000 0.807 137 L CB 0.931 42.914 42.059 -0.126 0.000 1.209 137 L HN 0.738 nan 8.230 nan 0.000 0.423 138 C N 5.658 125.046 119.300 0.146 0.000 2.303 138 C HA 0.861 5.311 4.460 -0.016 0.000 0.326 138 C C -0.264 174.890 174.990 0.273 0.000 1.285 138 C CA -0.345 58.797 59.018 0.207 0.000 1.675 138 C CB -0.751 27.043 27.740 0.091 0.000 2.289 138 C HN 1.083 nan 8.230 nan 0.000 0.512 139 H N -0.107 119.017 119.070 0.089 0.000 2.935 139 H HA 0.613 5.159 4.556 -0.017 0.000 0.297 139 H C -0.895 174.484 175.328 0.084 0.000 1.423 139 H CA -0.536 55.554 56.048 0.070 0.000 1.161 139 H CB 0.612 30.417 29.762 0.071 0.000 1.841 139 H HN 0.528 nan 8.280 nan 0.000 0.506 140 S N 0.457 116.067 115.700 -0.150 0.000 2.681 140 S HA 0.383 4.843 4.470 -0.016 0.000 0.299 140 S C 0.854 175.264 174.600 -0.315 0.000 1.113 140 S CA -0.373 57.681 58.200 -0.243 0.000 1.013 140 S CB 1.263 64.409 63.200 -0.090 0.000 1.076 140 S HN 0.922 nan 8.310 nan 0.000 0.534 141 I N -2.533 117.870 120.570 -0.279 0.000 3.968 141 I HA 0.488 4.648 4.170 -0.016 0.000 0.328 141 I C 1.436 177.533 176.117 -0.033 0.000 1.290 141 I CA -0.001 61.193 61.300 -0.177 0.000 1.163 141 I CB 0.019 37.791 38.000 -0.379 0.000 1.024 141 I HN 0.611 nan 8.210 nan 0.000 0.413 142 A N 1.153 123.956 122.820 -0.029 0.000 2.303 142 A HA 0.618 4.928 4.320 -0.016 0.000 0.217 142 A C 1.452 179.077 177.584 0.068 0.000 1.205 142 A CA 0.347 52.400 52.037 0.025 0.000 0.875 142 A CB -0.489 18.514 19.000 0.005 0.000 0.910 142 A HN 0.469 nan 8.150 nan 0.000 0.501 143 G N -1.196 107.642 108.800 0.064 0.000 2.714 143 G HA2 0.423 4.374 3.960 -0.016 0.000 0.197 143 G HA3 0.423 4.374 3.960 -0.016 0.000 0.197 143 G C 0.903 175.870 174.900 0.111 0.000 1.449 143 G CA 0.364 45.503 45.100 0.065 0.000 1.065 143 G HN 0.448 nan 8.290 nan 0.000 0.575 144 G N -2.021 106.822 108.800 0.073 0.000 2.798 144 G HA2 0.168 4.118 3.960 -0.016 0.000 0.200 144 G HA3 0.168 4.118 3.960 -0.016 0.000 0.200 144 G C 1.537 176.457 174.900 0.034 0.000 1.092 144 G CA 1.357 46.498 45.100 0.069 0.000 0.800 144 G HN 0.529 nan 8.290 nan 0.000 0.566 145 T N 1.100 115.666 114.554 0.020 0.000 2.781 145 T HA 0.079 4.419 4.350 -0.016 0.000 0.252 145 T C 2.505 177.233 174.700 0.046 0.000 1.039 145 T CA 1.285 63.387 62.100 0.004 0.000 1.147 145 T CB -0.658 68.204 68.868 -0.009 0.000 0.865 145 T HN 0.260 nan 8.240 nan 0.000 0.423 146 G N 1.897 110.750 108.800 0.088 0.000 2.476 146 G HA2 -0.264 3.686 3.960 -0.016 0.000 0.218 146 G HA3 -0.264 3.686 3.960 -0.016 0.000 0.218 146 G C 1.957 177.050 174.900 0.322 0.000 1.164 146 G CA 1.693 46.910 45.100 0.195 0.000 0.768 146 G HN 0.619 nan 8.290 nan 0.000 0.560 147 S N 0.458 116.307 115.700 0.250 0.000 2.335 147 S HA 0.132 4.592 4.470 -0.016 0.000 0.217 147 S C 2.473 177.223 174.600 0.251 0.000 1.032 147 S CA 1.571 59.989 58.200 0.364 0.000 0.985 147 S CB -0.929 62.526 63.200 0.424 0.000 0.896 147 S HN 0.448 nan 8.310 nan 0.000 0.445 148 G N 1.567 110.313 108.800 -0.089 0.000 2.404 148 G HA2 0.020 3.970 3.960 -0.016 0.000 0.213 148 G HA3 0.020 3.970 3.960 -0.016 0.000 0.213 148 G C 1.429 176.168 174.900 -0.268 0.000 1.189 148 G CA 0.757 45.469 45.100 -0.646 0.000 0.796 148 G HN 0.432 nan 8.290 nan 0.000 0.532 149 L N 1.774 122.915 121.223 -0.137 0.000 2.083 149 L HA 0.167 4.497 4.340 -0.016 0.000 0.209 149 L C 2.763 179.631 176.870 -0.003 0.000 1.083 149 L CA 2.213 57.003 54.840 -0.083 0.000 0.752 149 L CB -0.967 41.049 42.059 -0.072 0.000 0.899 149 L HN 0.184 nan 8.230 nan 0.000 0.433 150 G N -1.493 107.321 108.800 0.025 0.000 2.446 150 G HA2 -0.294 3.656 3.960 -0.016 0.000 0.217 150 G HA3 -0.294 3.656 3.960 -0.016 0.000 0.217 150 G C 1.621 176.553 174.900 0.054 0.000 1.168 150 G CA 0.964 46.064 45.100 -0.001 0.000 0.771 150 G HN 0.468 nan 8.290 nan 0.000 0.551 151 S N -0.374 115.447 115.700 0.203 0.000 2.370 151 S HA -0.147 4.313 4.470 -0.016 0.000 0.226 151 S C 1.950 176.734 174.600 0.307 0.000 1.033 151 S CA 1.318 59.735 58.200 0.363 0.000 1.011 151 S CB -0.413 63.221 63.200 0.724 0.000 0.852 151 S HN 0.529 nan 8.310 nan 0.000 0.457 152 Y N 2.174 122.465 120.300 -0.015 0.000 2.145 152 Y HA -0.098 4.434 4.550 -0.030 0.000 0.286 152 Y C 1.887 177.727 175.900 -0.099 0.000 1.145 152 Y CA 1.354 59.258 58.100 -0.326 0.000 1.148 152 Y CB -0.500 37.518 38.460 -0.737 0.000 0.981 152 Y HN 0.143 nan 8.280 nan 0.000 0.507 153 L N -0.533 120.632 121.223 -0.097 0.000 2.083 153 L HA -0.251 4.080 4.340 -0.016 0.000 0.209 153 L C 2.472 179.276 176.870 -0.110 0.000 1.083 153 L CA 1.149 55.913 54.840 -0.126 0.000 0.752 153 L CB -0.606 41.375 42.059 -0.130 0.000 0.899 153 L HN 0.316 nan 8.230 nan 0.000 0.433 154 L N -0.560 120.621 121.223 -0.069 0.000 2.046 154 L HA -0.218 4.112 4.340 -0.016 0.000 0.208 154 L C 2.539 179.390 176.870 -0.031 0.000 1.077 154 L CA 1.342 56.158 54.840 -0.041 0.000 0.747 154 L CB -0.439 41.631 42.059 0.018 0.000 0.896 154 L HN 0.296 nan 8.230 nan 0.000 0.432 155 E N -0.493 119.694 120.200 -0.023 0.000 2.077 155 E HA -0.184 4.157 4.350 -0.016 0.000 0.193 155 E C 2.369 178.898 176.600 -0.118 0.000 0.989 155 E CA 0.728 57.112 56.400 -0.027 0.000 0.800 155 E CB 0.065 29.789 29.700 0.041 0.000 0.746 155 E HN 0.310 nan 8.360 nan 0.000 0.452 156 R N 0.540 120.904 120.500 -0.226 0.000 2.073 156 R HA -0.040 4.290 4.340 -0.016 0.000 0.229 156 R C 2.445 178.643 176.300 -0.170 0.000 1.120 156 R CA 0.707 56.653 56.100 -0.258 0.000 0.967 156 R CB -0.727 29.379 30.300 -0.323 0.000 0.862 156 R HN 0.258 nan 8.270 nan 0.000 0.436 157 L N 0.600 121.782 121.223 -0.068 0.000 2.083 157 L HA -0.183 4.147 4.340 -0.016 0.000 0.209 157 L C 2.146 179.011 176.870 -0.008 0.000 1.083 157 L CA 1.339 56.153 54.840 -0.044 0.000 0.752 157 L CB -0.538 41.414 42.059 -0.177 0.000 0.899 157 L HN 0.231 nan 8.230 nan 0.000 0.433 158 N N -0.081 118.601 118.700 -0.030 0.000 2.104 158 N HA -0.220 4.510 4.740 -0.016 0.000 0.190 158 N C 1.449 176.943 175.510 -0.026 0.000 1.024 158 N CA 1.628 54.672 53.050 -0.011 0.000 0.853 158 N CB 0.122 38.603 38.487 -0.010 0.000 1.008 158 N HN 0.210 nan 8.380 nan 0.000 0.424 159 D N -0.880 119.478 120.400 -0.069 0.000 2.183 159 D HA -0.021 4.609 4.640 -0.016 0.000 0.205 159 D C 1.842 178.057 176.300 -0.141 0.000 0.962 159 D CA 0.636 54.578 54.000 -0.096 0.000 0.849 159 D CB -0.015 40.713 40.800 -0.120 0.000 0.978 159 D HN 0.218 nan 8.370 nan 0.000 0.488 160 R N -0.964 119.423 120.500 -0.188 0.000 2.112 160 R HA 0.018 4.348 4.340 -0.016 0.000 0.216 160 R C 0.154 176.177 176.300 -0.460 0.000 1.080 160 R CA 0.554 56.448 56.100 -0.344 0.000 0.996 160 R CB 0.278 30.308 30.300 -0.450 0.000 0.902 160 R HN 0.129 nan 8.270 nan 0.000 0.449 161 Y N 0.373 120.653 120.300 -0.034 0.000 2.562 161 Y HA 0.314 4.854 4.550 -0.017 0.000 0.363 161 Y C -1.836 174.097 175.900 0.056 0.000 0.991 161 Y CA -2.139 56.001 58.100 0.067 0.000 1.121 161 Y CB 1.624 40.228 38.460 0.240 0.000 1.159 161 Y HN 0.134 nan 8.280 nan 0.000 0.651 162 P HA -0.123 nan 4.420 nan 0.000 0.225 162 P C 0.937 178.282 177.300 0.075 0.000 1.148 162 P CA 1.162 64.296 63.100 0.057 0.000 0.779 162 P CB 0.571 32.276 31.700 0.008 0.000 0.780 163 K N -0.985 119.475 120.400 0.099 0.000 2.367 163 K HA 0.114 4.424 4.320 -0.016 0.000 0.194 163 K C 0.671 177.329 176.600 0.096 0.000 1.027 163 K CA 0.384 56.720 56.287 0.081 0.000 1.075 163 K CB 0.172 32.711 32.500 0.064 0.000 0.845 163 K HN -0.015 nan 8.250 nan 0.000 0.529 164 K N 0.869 121.365 120.400 0.160 0.000 2.118 164 K HA 0.267 4.577 4.320 -0.016 0.000 0.267 164 K C -0.043 176.634 176.600 0.128 0.000 0.991 164 K CA -0.540 55.832 56.287 0.142 0.000 0.916 164 K CB 1.066 33.701 32.500 0.226 0.000 1.041 164 K HN -0.006 nan 8.250 nan 0.000 0.455 165 L N 1.582 122.841 121.223 0.060 0.000 2.426 165 L HA 0.155 4.485 4.340 -0.016 0.000 0.271 165 L C -0.016 176.912 176.870 0.096 0.000 1.169 165 L CA -0.504 54.361 54.840 0.042 0.000 0.836 165 L CB 0.516 42.572 42.059 -0.004 0.000 1.112 165 L HN 0.113 nan 8.230 nan 0.000 0.465 166 V N 3.420 123.364 119.914 0.051 0.000 2.407 166 V HA 0.316 4.426 4.120 -0.016 0.000 0.291 166 V C -0.195 175.875 176.094 -0.040 0.000 1.018 166 V CA -0.537 61.792 62.300 0.049 0.000 0.842 166 V CB 1.439 33.276 31.823 0.022 0.000 0.996 166 V HN 0.762 nan 8.190 nan 0.000 0.426 167 Q N 2.927 122.709 119.800 -0.029 0.000 2.309 167 Q HA 0.720 5.050 4.340 -0.016 0.000 0.264 167 Q C -0.390 175.555 176.000 -0.092 0.000 1.008 167 Q CA -0.496 55.247 55.803 -0.100 0.000 0.853 167 Q CB 2.241 30.912 28.738 -0.112 0.000 1.314 167 Q HN 0.885 nan 8.270 nan 0.000 0.448 168 T N -0.040 114.429 114.554 -0.141 0.000 2.887 168 T HA 0.490 4.830 4.350 -0.016 0.000 0.288 168 T C -1.151 173.440 174.700 -0.182 0.000 1.021 168 T CA -0.497 61.575 62.100 -0.047 0.000 1.000 168 T CB 0.744 69.662 68.868 0.083 0.000 1.034 168 T HN 0.466 nan 8.240 nan 0.000 0.467 169 Y N 1.303 121.667 120.300 0.107 0.000 2.491 169 Y HA 0.507 5.047 4.550 -0.016 0.000 0.334 169 Y C 0.350 176.373 175.900 0.204 0.000 0.969 169 Y CA -0.693 57.469 58.100 0.104 0.000 1.241 169 Y CB 1.413 39.873 38.460 -0.001 0.000 1.105 169 Y HN 0.693 nan 8.280 nan 0.000 0.503 170 S N 2.854 118.753 115.700 0.333 0.000 2.498 170 S HA 0.381 4.842 4.470 -0.016 0.000 0.324 170 S C -0.345 174.443 174.600 0.315 0.000 1.071 170 S CA -0.783 57.576 58.200 0.266 0.000 1.113 170 S CB 0.958 64.410 63.200 0.421 0.000 0.976 170 S HN 0.321 nan 8.310 nan 0.000 0.462 171 V N 5.030 125.028 119.914 0.139 0.000 2.427 171 V HA 0.259 4.369 4.120 -0.016 0.000 0.268 171 V C -0.417 175.806 176.094 0.214 0.000 1.046 171 V CA -0.052 62.360 62.300 0.187 0.000 0.970 171 V CB -0.575 31.299 31.823 0.086 0.000 1.001 171 V HN 0.656 nan 8.190 nan 0.000 0.476 172 F N 7.526 127.500 119.950 0.040 0.000 2.379 172 F HA 0.511 5.029 4.527 -0.015 0.000 0.332 172 F C -1.602 174.227 175.800 0.048 0.000 1.096 172 F CA -2.644 55.386 58.000 0.051 0.000 1.105 172 F CB 1.161 40.202 39.000 0.068 0.000 1.189 172 F HN 0.320 nan 8.300 nan 0.000 0.515 173 P HA -0.011 nan 4.420 nan 0.000 0.274 173 P C -0.615 176.756 177.300 0.119 0.000 1.231 173 P CA -0.399 62.768 63.100 0.111 0.000 0.790 173 P CB 0.596 32.333 31.700 0.060 0.000 0.951 174 N N 2.277 121.036 118.700 0.098 0.000 2.427 174 N HA -0.047 4.684 4.740 -0.016 0.000 0.269 174 N C 0.949 176.489 175.510 0.051 0.000 1.235 174 N CA 0.384 53.476 53.050 0.071 0.000 0.934 174 N CB 0.169 38.690 38.487 0.058 0.000 1.121 174 N HN 0.205 nan 8.380 nan 0.000 0.480 175 Q N 1.724 121.551 119.800 0.045 0.000 2.432 175 Q HA 0.003 4.334 4.340 -0.016 0.000 0.205 175 Q C -0.027 175.982 176.000 0.016 0.000 0.945 175 Q CA 0.565 56.386 55.803 0.030 0.000 0.924 175 Q CB 0.337 29.092 28.738 0.029 0.000 1.016 175 Q HN 0.622 nan 8.270 nan 0.000 0.503 176 D N 1.330 121.737 120.400 0.012 0.000 2.363 176 D HA -0.052 4.578 4.640 -0.016 0.000 0.226 176 D C 0.220 176.522 176.300 0.004 0.000 1.020 176 D CA 0.404 54.407 54.000 0.004 0.000 0.892 176 D CB 0.388 41.188 40.800 -0.000 0.000 0.900 176 D HN 0.242 nan 8.370 nan 0.000 0.531 177 E N -0.988 119.217 120.200 0.008 0.000 2.356 177 E HA 0.448 4.788 4.350 -0.016 0.000 0.275 177 E C -0.725 175.878 176.600 0.006 0.000 0.904 177 E CA -1.045 55.358 56.400 0.004 0.000 0.757 177 E CB 1.425 31.126 29.700 0.001 0.000 1.232 177 E HN -0.018 nan 8.360 nan 0.000 0.442 178 M N 2.640 122.240 119.600 0.001 0.000 2.185 178 M HA 0.383 4.853 4.480 -0.016 0.000 0.357 178 M C 0.292 176.589 176.300 -0.005 0.000 1.260 178 M CA 0.108 55.406 55.300 -0.003 0.000 1.124 178 M CB 1.263 33.861 32.600 -0.004 0.000 1.600 178 M HN 0.845 nan 8.290 nan 0.000 0.467 179 S N 1.825 117.519 115.700 -0.010 0.000 2.713 179 S HA 0.278 4.738 4.470 -0.016 0.000 0.283 179 S C 0.629 175.213 174.600 -0.028 0.000 1.161 179 S CA -0.501 57.696 58.200 -0.005 0.000 0.999 179 S CB 0.759 63.963 63.200 0.007 0.000 1.039 179 S HN 0.810 nan 8.310 nan 0.000 0.548 180 D N 0.721 121.110 120.400 -0.018 0.000 2.355 180 D HA -0.008 4.622 4.640 -0.016 0.000 0.218 180 D C 0.264 176.525 176.300 -0.064 0.000 1.004 180 D CA 0.256 54.234 54.000 -0.036 0.000 0.880 180 D CB -0.409 40.383 40.800 -0.012 0.000 0.911 180 D HN 0.218 nan 8.370 nan 0.000 0.528 181 V N 2.687 122.569 119.914 -0.054 0.000 2.304 181 V HA 0.044 4.154 4.120 -0.016 0.000 0.262 181 V C 1.813 177.833 176.094 -0.123 0.000 1.061 181 V CA -0.474 61.787 62.300 -0.065 0.000 0.872 181 V CB 0.845 32.662 31.823 -0.010 0.000 1.077 181 V HN 0.111 nan 8.190 nan 0.000 0.480 182 V N 3.470 123.225 119.914 -0.264 0.000 2.809 182 V HA -0.086 4.024 4.120 -0.016 0.000 0.256 182 V C 1.800 177.723 176.094 -0.285 0.000 1.080 182 V CA 1.755 63.755 62.300 -0.499 0.000 1.102 182 V CB -0.454 30.586 31.823 -1.305 0.000 0.705 182 V HN 0.709 nan 8.190 nan 0.000 0.475 183 V N -1.310 118.572 119.914 -0.054 0.000 3.620 183 V HA 0.028 4.138 4.120 -0.016 0.000 0.286 183 V C 2.241 178.437 176.094 0.168 0.000 1.288 183 V CA 1.206 63.652 62.300 0.244 0.000 1.178 183 V CB -0.714 31.424 31.823 0.525 0.000 0.986 183 V HN 0.637 nan 8.190 nan 0.000 0.431 184 Q N 1.849 121.672 119.800 0.039 0.000 2.082 184 Q HA -0.227 4.104 4.340 -0.016 0.000 0.211 184 Q C -0.220 175.790 176.000 0.017 0.000 1.002 184 Q CA 3.092 58.915 55.803 0.033 0.000 0.868 184 Q CB -1.270 27.468 28.738 0.000 0.000 0.931 184 Q HN 0.565 nan 8.270 nan 0.000 0.414 185 P HA -0.149 nan 4.420 nan 0.000 0.217 185 P C 0.441 177.717 177.300 -0.039 0.000 1.150 185 P CA 1.389 64.439 63.100 -0.084 0.000 0.832 185 P CB -0.244 31.353 31.700 -0.170 0.000 0.787 186 Y N -0.368 119.978 120.300 0.077 0.000 2.133 186 Y HA -0.203 4.340 4.550 -0.012 0.000 0.287 186 Y C 2.363 178.236 175.900 -0.046 0.000 1.134 186 Y CA 0.669 58.749 58.100 -0.033 0.000 1.133 186 Y CB -1.048 37.301 38.460 -0.185 0.000 0.987 186 Y HN -0.080 nan 8.280 nan 0.000 0.502 187 N N 0.040 118.929 118.700 0.315 0.000 2.037 187 N HA -0.193 4.538 4.740 -0.016 0.000 0.196 187 N C 1.923 177.495 175.510 0.102 0.000 1.034 187 N CA 1.799 55.019 53.050 0.284 0.000 0.861 187 N CB -0.794 37.873 38.487 0.301 0.000 1.039 187 N HN 0.200 nan 8.380 nan 0.000 0.427 188 S N 1.007 116.725 115.700 0.031 0.000 2.359 188 S HA -0.090 4.370 4.470 -0.016 0.000 0.224 188 S C 2.014 176.553 174.600 -0.102 0.000 1.035 188 S CA 0.704 58.864 58.200 -0.065 0.000 1.018 188 S CB -0.404 62.746 63.200 -0.084 0.000 0.876 188 S HN 0.247 nan 8.310 nan 0.000 0.448 189 L N 1.470 122.614 121.223 -0.131 0.000 2.056 189 L HA 0.022 4.352 4.340 -0.016 0.000 0.207 189 L C 2.012 178.728 176.870 -0.257 0.000 1.078 189 L CA 1.392 56.102 54.840 -0.218 0.000 0.749 189 L CB -0.389 41.446 42.059 -0.374 0.000 0.901 189 L HN 0.255 nan 8.230 nan 0.000 0.433 190 L N -1.159 119.842 121.223 -0.370 0.000 2.083 190 L HA -0.217 4.113 4.340 -0.016 0.000 0.209 190 L C 2.328 179.034 176.870 -0.274 0.000 1.083 190 L CA 1.784 56.255 54.840 -0.614 0.000 0.752 190 L CB -0.975 40.192 42.059 -1.488 0.000 0.899 190 L HN 0.291 nan 8.230 nan 0.000 0.433 191 T N -0.158 114.376 114.554 -0.034 0.000 2.812 191 T HA -0.110 4.230 4.350 -0.016 0.000 0.264 191 T C 1.979 176.782 174.700 0.172 0.000 1.042 191 T CA 0.902 63.163 62.100 0.269 0.000 1.140 191 T CB -0.236 68.817 68.868 0.308 0.000 0.870 191 T HN 0.165 nan 8.240 nan 0.000 0.445 192 L N 1.054 122.308 121.223 0.051 0.000 2.081 192 L HA -0.177 4.154 4.340 -0.016 0.000 0.212 192 L C 2.752 179.658 176.870 0.059 0.000 1.080 192 L CA 1.385 56.253 54.840 0.048 0.000 0.754 192 L CB -0.441 41.567 42.059 -0.085 0.000 0.893 192 L HN 0.254 nan 8.230 nan 0.000 0.433 193 K N 0.197 120.604 120.400 0.012 0.000 2.063 193 K HA -0.239 4.072 4.320 -0.016 0.000 0.208 193 K C 2.226 178.892 176.600 0.111 0.000 1.048 193 K CA 1.575 57.878 56.287 0.027 0.000 0.928 193 K CB 0.081 32.568 32.500 -0.021 0.000 0.713 193 K HN 0.126 nan 8.250 nan 0.000 0.442 194 R N 0.475 121.076 120.500 0.168 0.000 2.119 194 R HA 0.084 4.414 4.340 -0.016 0.000 0.222 194 R C 2.216 178.626 176.300 0.185 0.000 1.088 194 R CA 0.763 56.980 56.100 0.196 0.000 0.984 194 R CB -0.238 30.223 30.300 0.268 0.000 0.884 194 R HN 0.208 nan 8.270 nan 0.000 0.447 195 L N -0.330 121.031 121.223 0.231 0.000 2.141 195 L HA -0.127 4.204 4.340 -0.016 0.000 0.209 195 L C 1.813 178.873 176.870 0.316 0.000 1.094 195 L CA 1.371 56.357 54.840 0.243 0.000 0.763 195 L CB -0.626 41.658 42.059 0.374 0.000 0.908 195 L HN 0.239 nan 8.230 nan 0.000 0.437 196 T N -1.020 113.758 114.554 0.373 0.000 2.777 196 T HA -0.192 4.148 4.350 -0.016 0.000 0.266 196 T C 1.850 176.721 174.700 0.285 0.000 1.040 196 T CA 1.307 63.619 62.100 0.353 0.000 1.141 196 T CB -0.064 68.901 68.868 0.162 0.000 0.868 196 T HN 0.394 nan 8.240 nan 0.000 0.444 197 Q N 0.166 120.078 119.800 0.186 0.000 2.392 197 Q HA 0.192 4.522 4.340 -0.016 0.000 0.219 197 Q C 0.654 176.710 176.000 0.094 0.000 0.895 197 Q CA 0.457 56.340 55.803 0.134 0.000 0.929 197 Q CB 0.333 29.128 28.738 0.096 0.000 1.077 197 Q HN 0.515 nan 8.270 nan 0.000 0.532 198 N N -0.242 118.504 118.700 0.077 0.000 2.291 198 N HA 0.330 5.060 4.740 -0.016 0.000 0.244 198 N C -1.082 174.411 175.510 -0.028 0.000 1.216 198 N CA -0.200 52.867 53.050 0.029 0.000 0.879 198 N CB 1.773 40.289 38.487 0.048 0.000 1.167 198 N HN -0.004 nan 8.380 nan 0.000 0.515 199 A N -0.305 122.453 122.820 -0.104 0.000 2.475 199 A HA 0.408 4.718 4.320 -0.016 0.000 0.301 199 A C -0.337 176.943 177.584 -0.506 0.000 1.059 199 A CA -0.669 51.231 52.037 -0.228 0.000 0.710 199 A CB 1.427 20.307 19.000 -0.200 0.000 1.288 199 A HN 0.048 nan 8.150 nan 0.000 0.408 200 D N -0.357 119.816 120.400 -0.378 0.000 2.271 200 D HA 0.098 4.729 4.640 -0.016 0.000 0.206 200 D C 0.023 176.071 176.300 -0.420 0.000 0.967 200 D CA 1.167 54.944 54.000 -0.373 0.000 0.867 200 D CB 0.605 41.315 40.800 -0.150 0.000 0.960 200 D HN 0.459 nan 8.370 nan 0.000 0.509 201 C N 0.987 120.075 119.300 -0.352 0.000 2.811 201 C HA 0.553 5.003 4.460 -0.016 0.000 0.352 201 C C -1.845 173.013 174.990 -0.219 0.000 1.098 201 C CA -0.710 58.180 59.018 -0.214 0.000 1.295 201 C CB 0.096 27.765 27.740 -0.119 0.000 1.758 201 C HN 0.071 nan 8.230 nan 0.000 0.488 202 L N 6.221 127.334 121.223 -0.184 0.000 2.372 202 L HA 0.565 4.895 4.340 -0.016 0.000 0.274 202 L C -0.352 176.485 176.870 -0.055 0.000 0.988 202 L CA -0.548 54.198 54.840 -0.156 0.000 0.833 202 L CB 1.780 43.669 42.059 -0.284 0.000 1.236 202 L HN 0.404 nan 8.230 nan 0.000 0.410 203 V N 4.198 124.043 119.914 -0.116 0.000 2.353 203 V HA 0.198 4.308 4.120 -0.016 0.000 0.264 203 V C 0.357 176.494 176.094 0.072 0.000 1.049 203 V CA -0.540 61.718 62.300 -0.071 0.000 0.896 203 V CB 1.335 32.982 31.823 -0.293 0.000 1.025 203 V HN 0.448 nan 8.190 nan 0.000 0.475 204 V N 7.470 127.427 119.914 0.071 0.000 2.455 204 V HA 0.281 4.391 4.120 -0.016 0.000 0.273 204 V C 0.105 176.196 176.094 -0.004 0.000 1.045 204 V CA -0.157 62.128 62.300 -0.026 0.000 0.976 204 V CB 1.049 32.679 31.823 -0.321 0.000 0.993 204 V HN 0.641 nan 8.190 nan 0.000 0.475 205 L N 4.586 125.866 121.223 0.095 0.000 2.301 205 L HA 0.450 4.780 4.340 -0.016 0.000 0.278 205 L C -0.160 176.777 176.870 0.112 0.000 1.022 205 L CA -0.403 54.498 54.840 0.102 0.000 0.854 205 L CB 1.233 43.382 42.059 0.149 0.000 1.226 205 L HN 0.489 nan 8.230 nan 0.000 0.429 206 D N 1.901 122.323 120.400 0.036 0.000 2.325 206 D HA 0.051 4.682 4.640 -0.016 0.000 0.251 206 D C 0.980 177.329 176.300 0.082 0.000 1.196 206 D CA 0.073 54.110 54.000 0.061 0.000 0.866 206 D CB 0.989 41.770 40.800 -0.033 0.000 1.101 206 D HN 0.284 nan 8.370 nan 0.000 0.476 207 N N 1.843 120.617 118.700 0.124 0.000 2.289 207 N HA -0.119 4.612 4.740 -0.016 0.000 0.184 207 N C 1.350 176.902 175.510 0.070 0.000 1.016 207 N CA 0.814 53.930 53.050 0.109 0.000 0.872 207 N CB 0.045 38.619 38.487 0.145 0.000 0.973 207 N HN 0.457 nan 8.380 nan 0.000 0.433 208 T N 0.382 114.971 114.554 0.059 0.000 2.652 208 T HA -0.139 4.201 4.350 -0.016 0.000 0.267 208 T C 1.928 176.634 174.700 0.010 0.000 1.039 208 T CA 1.649 63.766 62.100 0.028 0.000 1.153 208 T CB -0.383 68.495 68.868 0.017 0.000 0.863 208 T HN 0.340 nan 8.240 nan 0.000 0.428 209 A N 0.895 123.717 122.820 0.004 0.000 1.897 209 A HA 0.154 4.464 4.320 -0.016 0.000 0.215 209 A C 2.331 179.916 177.584 0.001 0.000 1.181 209 A CA 0.895 52.927 52.037 -0.008 0.000 0.620 209 A CB -0.750 18.237 19.000 -0.021 0.000 0.821 209 A HN 0.450 nan 8.150 nan 0.000 0.443 210 L N -0.514 120.719 121.223 0.017 0.000 2.046 210 L HA -0.192 4.138 4.340 -0.016 0.000 0.208 210 L C 2.436 179.313 176.870 0.011 0.000 1.077 210 L CA 1.644 56.496 54.840 0.021 0.000 0.747 210 L CB -0.576 41.509 42.059 0.043 0.000 0.896 210 L HN 0.467 nan 8.230 nan 0.000 0.432 211 N N -0.123 118.585 118.700 0.013 0.000 2.084 211 N HA -0.208 4.522 4.740 -0.016 0.000 0.190 211 N C 2.187 177.686 175.510 -0.018 0.000 1.030 211 N CA 1.851 54.898 53.050 -0.004 0.000 0.849 211 N CB -0.062 38.423 38.487 -0.003 0.000 1.012 211 N HN 0.184 nan 8.380 nan 0.000 0.423 212 R N 0.858 121.348 120.500 -0.016 0.000 2.091 212 R HA -0.064 4.266 4.340 -0.016 0.000 0.238 212 R C 2.089 178.366 176.300 -0.039 0.000 1.136 212 R CA 1.546 57.631 56.100 -0.026 0.000 0.959 212 R CB -1.637 28.649 30.300 -0.023 0.000 0.856 212 R HN 0.253 nan 8.270 nan 0.000 0.437 213 I N 1.013 121.564 120.570 -0.032 0.000 2.127 213 I HA -0.228 3.932 4.170 -0.016 0.000 0.241 213 I C 2.953 179.034 176.117 -0.061 0.000 1.075 213 I CA 1.788 63.063 61.300 -0.040 0.000 1.334 213 I CB -1.404 36.585 38.000 -0.019 0.000 1.040 213 I HN 0.477 nan 8.210 nan 0.000 0.405 214 A N 0.218 123.011 122.820 -0.046 0.000 1.902 214 A HA -0.188 4.122 4.320 -0.016 0.000 0.217 214 A C 2.426 179.970 177.584 -0.067 0.000 1.181 214 A CA 2.435 54.443 52.037 -0.049 0.000 0.623 214 A CB -1.052 17.930 19.000 -0.031 0.000 0.818 214 A HN 0.425 nan 8.150 nan 0.000 0.443 215 T N -0.036 114.483 114.554 -0.058 0.000 2.777 215 T HA -0.081 4.259 4.350 -0.016 0.000 0.266 215 T C 1.268 175.917 174.700 -0.085 0.000 1.040 215 T CA 1.561 63.632 62.100 -0.048 0.000 1.141 215 T CB -0.267 68.583 68.868 -0.030 0.000 0.868 215 T HN 0.480 nan 8.240 nan 0.000 0.444 216 D N 0.082 120.411 120.400 -0.118 0.000 2.338 216 D HA 0.143 4.773 4.640 -0.016 0.000 0.208 216 D C 2.248 178.338 176.300 -0.351 0.000 0.997 216 D CA 0.479 54.386 54.000 -0.154 0.000 0.880 216 D CB 0.138 40.892 40.800 -0.077 0.000 0.980 216 D HN 0.254 nan 8.370 nan 0.000 0.509 217 R N -0.407 119.893 120.500 -0.334 0.000 2.167 217 R HA 0.181 4.512 4.340 -0.016 0.000 0.201 217 R C 1.220 177.263 176.300 -0.428 0.000 1.024 217 R CA 0.091 55.976 56.100 -0.358 0.000 1.053 217 R CB 0.337 30.549 30.300 -0.148 0.000 0.987 217 R HN 0.015 nan 8.270 nan 0.000 0.493 218 L N 0.216 121.272 121.223 -0.278 0.000 2.567 218 L HA 0.100 4.431 4.340 -0.016 0.000 0.225 218 L C -0.001 176.847 176.870 -0.038 0.000 1.119 218 L CA 0.820 55.591 54.840 -0.114 0.000 0.871 218 L CB -0.571 41.462 42.059 -0.045 0.000 1.036 218 L HN 0.261 nan 8.230 nan 0.000 0.459 219 H N -1.094 117.975 119.070 -0.001 0.000 2.839 219 H HA -0.136 4.411 4.556 -0.016 0.000 0.298 219 H C 0.077 175.402 175.328 -0.006 0.000 1.224 219 H CA 0.460 56.505 56.048 -0.004 0.000 1.144 219 H CB -2.018 27.743 29.762 -0.002 0.000 1.372 219 H HN 0.253 nan 8.280 nan 0.000 0.408 220 I N 1.067 121.661 120.570 0.040 0.000 2.328 220 I HA 0.064 4.224 4.170 -0.016 0.000 0.287 220 I C 1.724 177.843 176.117 0.002 0.000 1.012 220 I CA -0.118 61.194 61.300 0.021 0.000 1.195 220 I CB 1.749 39.750 38.000 0.002 0.000 1.350 220 I HN 0.093 nan 8.210 nan 0.000 0.464 221 Q N 3.982 123.786 119.800 0.007 0.000 2.020 221 Q HA -0.033 4.297 4.340 -0.016 0.000 0.202 221 Q C 0.371 176.357 176.000 -0.023 0.000 0.982 221 Q CA 1.452 57.253 55.803 -0.003 0.000 0.838 221 Q CB 0.312 29.051 28.738 0.002 0.000 0.899 221 Q HN 0.570 nan 8.270 nan 0.000 0.423 222 N N 1.239 119.918 118.700 -0.034 0.000 2.844 222 N HA 0.246 4.976 4.740 -0.016 0.000 0.268 222 N C -2.672 172.789 175.510 -0.082 0.000 1.574 222 N CA -0.893 52.121 53.050 -0.060 0.000 0.838 222 N CB 1.456 39.909 38.487 -0.057 0.000 1.177 222 N HN 0.228 nan 8.380 nan 0.000 0.495 223 P HA 0.016 nan 4.420 nan 0.000 0.268 223 P C 0.368 177.577 177.300 -0.152 0.000 1.205 223 P CA 0.021 63.071 63.100 -0.084 0.000 0.771 223 P CB 0.718 32.381 31.700 -0.062 0.000 0.858 224 S N 1.488 117.119 115.700 -0.115 0.000 2.600 224 S HA 0.160 4.620 4.470 -0.016 0.000 0.265 224 S C 1.130 175.658 174.600 -0.119 0.000 1.325 224 S CA -0.394 57.719 58.200 -0.145 0.000 1.002 224 S CB -0.053 63.127 63.200 -0.033 0.000 0.921 224 S HN 0.335 nan 8.310 nan 0.000 0.554 225 F N 1.094 121.058 119.950 0.024 0.000 2.171 225 F HA -0.134 4.383 4.527 -0.016 0.000 0.300 225 F C 3.049 178.867 175.800 0.029 0.000 1.090 225 F CA 1.300 59.316 58.000 0.027 0.000 1.293 225 F CB -0.433 38.586 39.000 0.032 0.000 1.013 225 F HN 0.777 nan 8.300 nan 0.000 0.486 226 S N -0.348 115.477 115.700 0.208 0.000 2.423 226 S HA -0.207 4.253 4.470 -0.016 0.000 0.231 226 S C 1.721 176.372 174.600 0.084 0.000 1.014 226 S CA 0.929 59.210 58.200 0.135 0.000 0.965 226 S CB -0.567 62.703 63.200 0.117 0.000 0.785 226 S HN 0.486 nan 8.310 nan 0.000 0.495 227 Q N 1.183 121.020 119.800 0.061 0.000 2.016 227 Q HA 0.015 4.345 4.340 -0.016 0.000 0.200 227 Q C 2.456 178.475 176.000 0.033 0.000 0.978 227 Q CA 1.758 57.580 55.803 0.031 0.000 0.833 227 Q CB -0.568 28.175 28.738 0.008 0.000 0.895 227 Q HN 0.892 nan 8.270 nan 0.000 0.427 228 I N -1.171 119.429 120.570 0.051 0.000 2.493 228 I HA -0.151 4.009 4.170 -0.016 0.000 0.254 228 I C 1.191 177.346 176.117 0.063 0.000 1.160 228 I CA 1.119 62.454 61.300 0.058 0.000 1.445 228 I CB -0.227 37.823 38.000 0.083 0.000 1.086 228 I HN 0.013 nan 8.210 nan 0.000 0.433 229 N N 1.109 119.860 118.700 0.086 0.000 2.381 229 N HA -0.138 4.592 4.740 -0.016 0.000 0.182 229 N C 1.909 177.426 175.510 0.012 0.000 1.025 229 N CA 0.958 54.044 53.050 0.059 0.000 0.888 229 N CB -0.350 38.187 38.487 0.084 0.000 0.965 229 N HN 0.479 nan 8.380 nan 0.000 0.438 230 Q N 0.445 120.247 119.800 0.004 0.000 2.119 230 Q HA 0.086 4.416 4.340 -0.016 0.000 0.201 230 Q C 2.442 178.402 176.000 -0.067 0.000 0.972 230 Q CA 0.610 56.395 55.803 -0.030 0.000 0.847 230 Q CB -0.384 28.342 28.738 -0.019 0.000 0.903 230 Q HN 0.520 nan 8.270 nan 0.000 0.433 231 L N -0.422 120.769 121.223 -0.054 0.000 2.027 231 L HA -0.132 4.198 4.340 -0.016 0.000 0.206 231 L C 2.435 179.243 176.870 -0.102 0.000 1.074 231 L CA 1.176 55.964 54.840 -0.087 0.000 0.745 231 L CB -0.893 41.142 42.059 -0.040 0.000 0.898 231 L HN 0.196 nan 8.230 nan 0.000 0.433 232 V N 0.362 120.246 119.914 -0.050 0.000 2.287 232 V HA -0.290 3.820 4.120 -0.016 0.000 0.248 232 V C 2.785 178.829 176.094 -0.083 0.000 1.053 232 V CA 2.185 64.458 62.300 -0.044 0.000 1.027 232 V CB -0.825 30.996 31.823 -0.004 0.000 0.646 232 V HN 0.639 nan 8.190 nan 0.000 0.447 233 S N -0.490 115.163 115.700 -0.079 0.000 2.382 233 S HA -0.224 4.237 4.470 -0.016 0.000 0.228 233 S C 1.924 176.449 174.600 -0.125 0.000 1.027 233 S CA 1.846 59.996 58.200 -0.083 0.000 0.991 233 S CB -0.895 62.256 63.200 -0.083 0.000 0.823 233 S HN 0.583 nan 8.310 nan 0.000 0.469 234 T N 2.870 117.314 114.554 -0.183 0.000 2.684 234 T HA 0.050 4.390 4.350 -0.016 0.000 0.267 234 T C 1.738 176.254 174.700 -0.308 0.000 1.036 234 T CA 1.661 63.583 62.100 -0.297 0.000 1.148 234 T CB -0.504 68.080 68.868 -0.474 0.000 0.863 234 T HN 0.399 nan 8.240 nan 0.000 0.436 235 I N 0.514 120.932 120.570 -0.253 0.000 2.202 235 I HA -0.148 4.012 4.170 -0.016 0.000 0.242 235 I C 2.568 178.668 176.117 -0.028 0.000 1.091 235 I CA 1.324 62.559 61.300 -0.108 0.000 1.368 235 I CB -0.324 37.655 38.000 -0.036 0.000 1.058 235 I HN 0.222 nan 8.210 nan 0.000 0.410 236 M N 0.215 119.758 119.600 -0.096 0.000 2.117 236 M HA -0.186 4.284 4.480 -0.016 0.000 0.262 236 M C 2.584 178.883 176.300 -0.002 0.000 1.065 236 M CA 2.167 57.333 55.300 -0.223 0.000 1.114 236 M CB -0.486 31.800 32.600 -0.523 0.000 1.361 236 M HN 0.389 nan 8.290 nan 0.000 0.408 237 S N 0.612 116.334 115.700 0.037 0.000 2.357 237 S HA -0.031 4.429 4.470 -0.016 0.000 0.221 237 S C 2.150 176.760 174.600 0.016 0.000 1.031 237 S CA 0.890 59.083 58.200 -0.011 0.000 0.982 237 S CB -0.685 62.416 63.200 -0.164 0.000 0.853 237 S HN 0.432 nan 8.310 nan 0.000 0.458 238 A N 2.468 125.307 122.820 0.030 0.000 1.948 238 A HA -0.095 4.215 4.320 -0.016 0.000 0.220 238 A C 2.529 180.174 177.584 0.103 0.000 1.177 238 A CA 2.346 54.437 52.037 0.089 0.000 0.636 238 A CB -1.418 17.689 19.000 0.179 0.000 0.815 238 A HN 0.940 nan 8.150 nan 0.000 0.449 239 S N -0.570 115.204 115.700 0.124 0.000 2.507 239 S HA -0.084 4.376 4.470 -0.016 0.000 0.235 239 S C 1.427 176.129 174.600 0.171 0.000 0.988 239 S CA 1.626 59.922 58.200 0.161 0.000 0.944 239 S CB -0.917 62.431 63.200 0.247 0.000 0.762 239 S HN 0.810 nan 8.310 nan 0.000 0.526 240 T N -2.804 111.848 114.554 0.164 0.000 3.134 240 T HA 0.230 4.570 4.350 -0.016 0.000 0.260 240 T C 1.272 176.075 174.700 0.173 0.000 1.027 240 T CA 0.278 62.499 62.100 0.202 0.000 0.913 240 T CB -0.245 68.735 68.868 0.186 0.000 1.046 240 T HN 0.242 nan 8.240 nan 0.000 0.553 241 T N 3.100 117.724 114.554 0.118 0.000 2.720 241 T HA -0.145 4.195 4.350 -0.016 0.000 0.268 241 T C 2.302 177.053 174.700 0.086 0.000 1.037 241 T CA 2.228 64.417 62.100 0.148 0.000 1.144 241 T CB -0.776 68.113 68.868 0.035 0.000 0.864 241 T HN 0.786 nan 8.240 nan 0.000 0.444 242 T N 0.381 114.850 114.554 -0.142 0.000 3.072 242 T HA 0.166 4.506 4.350 -0.016 0.000 0.266 242 T C 1.835 176.589 174.700 0.091 0.000 1.127 242 T CA 0.428 62.324 62.100 -0.341 0.000 1.107 242 T CB -0.489 68.138 68.868 -0.402 0.000 0.910 242 T HN 0.312 nan 8.240 nan 0.000 0.513 243 L N 0.523 121.853 121.223 0.178 0.000 2.249 243 L HA 0.260 4.590 4.340 -0.016 0.000 0.207 243 L C 2.742 179.769 176.870 0.261 0.000 1.090 243 L CA 0.566 55.547 54.840 0.235 0.000 0.802 243 L CB -0.224 42.026 42.059 0.318 0.000 0.947 243 L HN 0.323 nan 8.230 nan 0.000 0.453 244 R N -1.608 119.051 120.500 0.265 0.000 2.509 244 R HA 0.209 4.540 4.340 -0.016 0.000 0.300 244 R C -0.789 175.398 176.300 -0.188 0.000 0.985 244 R CA -0.232 55.938 56.100 0.116 0.000 1.092 244 R CB 0.109 30.515 30.300 0.177 0.000 1.237 244 R HN 0.107 nan 8.270 nan 0.000 0.546 245 Y N 1.492 121.981 120.300 0.315 0.000 2.477 245 Y HA 0.470 5.010 4.550 -0.016 0.000 0.347 245 Y C -2.299 173.797 175.900 0.328 0.000 0.981 245 Y CA -2.943 55.352 58.100 0.325 0.000 1.033 245 Y CB 2.075 40.760 38.460 0.376 0.000 1.245 245 Y HN -0.059 nan 8.280 nan 0.000 0.455 246 P HA 0.207 nan 4.420 nan 0.000 0.272 246 P C 0.507 177.793 177.300 -0.024 0.000 1.230 246 P CA 0.594 63.790 63.100 0.160 0.000 0.788 246 P CB 1.137 32.901 31.700 0.107 0.000 0.949 247 G N 0.156 108.896 108.800 -0.099 0.000 2.159 247 G HA2 -0.219 3.731 3.960 -0.016 0.000 0.227 247 G HA3 -0.219 3.731 3.960 -0.016 0.000 0.227 247 G C -0.432 174.204 174.900 -0.440 0.000 0.986 247 G CA -0.313 44.609 45.100 -0.297 0.000 0.651 247 G HN 0.509 nan 8.290 nan 0.000 0.523 248 Y N -0.097 120.248 120.300 0.074 0.000 2.747 248 Y HA 0.620 5.160 4.550 -0.016 0.000 0.362 248 Y C 1.672 177.606 175.900 0.057 0.000 1.026 248 Y CA -0.707 57.433 58.100 0.066 0.000 1.135 248 Y CB 0.737 39.250 38.460 0.089 0.000 1.175 248 Y HN 0.129 nan 8.280 nan 0.000 0.643 249 M N 0.235 119.909 119.600 0.123 0.000 2.394 249 M HA -0.094 4.376 4.480 -0.016 0.000 0.264 249 M C 1.016 177.368 176.300 0.087 0.000 1.073 249 M CA 1.258 56.611 55.300 0.088 0.000 1.111 249 M CB 0.113 32.741 32.600 0.047 0.000 1.401 249 M HN 0.401 nan 8.290 nan 0.000 0.448 250 N N -0.060 118.699 118.700 0.098 0.000 2.280 250 N HA 0.076 4.806 4.740 -0.016 0.000 0.192 250 N C -0.096 175.470 175.510 0.093 0.000 1.109 250 N CA 0.378 53.477 53.050 0.081 0.000 0.855 250 N CB 0.191 38.718 38.487 0.066 0.000 0.974 250 N HN 0.315 nan 8.380 nan 0.000 0.482 251 N N 1.693 120.470 118.700 0.129 0.000 2.553 251 N HA 0.027 4.758 4.740 -0.016 0.000 0.298 251 N C -0.634 174.944 175.510 0.113 0.000 1.596 251 N CA -0.187 52.930 53.050 0.112 0.000 0.910 251 N CB 0.799 39.347 38.487 0.101 0.000 1.336 251 N HN 0.287 nan 8.380 nan 0.000 0.497 252 D N -0.309 120.151 120.400 0.101 0.000 2.346 252 D HA -0.040 4.590 4.640 -0.016 0.000 0.249 252 D C 1.552 177.886 176.300 0.056 0.000 1.308 252 D CA -0.591 53.456 54.000 0.078 0.000 0.987 252 D CB 0.848 41.682 40.800 0.057 0.000 1.114 252 D HN -0.126 nan 8.370 nan 0.000 0.529 253 L N -0.443 120.799 121.223 0.033 0.000 2.017 253 L HA -0.044 4.286 4.340 -0.016 0.000 0.208 253 L C 2.263 179.145 176.870 0.019 0.000 1.073 253 L CA 1.323 56.176 54.840 0.023 0.000 0.745 253 L CB -0.837 41.218 42.059 -0.007 0.000 0.894 253 L HN 0.614 nan 8.230 nan 0.000 0.432 254 I N -0.489 120.089 120.570 0.014 0.000 2.163 254 I HA -0.209 3.951 4.170 -0.016 0.000 0.243 254 I C 2.253 178.389 176.117 0.031 0.000 1.085 254 I CA 1.890 63.201 61.300 0.018 0.000 1.347 254 I CB -0.836 37.172 38.000 0.014 0.000 1.044 254 I HN 0.295 nan 8.210 nan 0.000 0.408 255 G N 0.020 108.843 108.800 0.039 0.000 2.422 255 G HA2 -0.216 3.734 3.960 -0.016 0.000 0.218 255 G HA3 -0.216 3.734 3.960 -0.016 0.000 0.218 255 G C 1.573 176.504 174.900 0.053 0.000 1.140 255 G CA 0.801 45.930 45.100 0.048 0.000 0.775 255 G HN 0.378 nan 8.290 nan 0.000 0.545 256 L N 0.818 122.072 121.223 0.053 0.000 1.994 256 L HA 0.082 4.412 4.340 -0.016 0.000 0.208 256 L C 2.749 179.650 176.870 0.052 0.000 1.071 256 L CA 1.354 56.227 54.840 0.054 0.000 0.745 256 L CB -0.548 41.543 42.059 0.053 0.000 0.892 256 L HN 0.242 nan 8.230 nan 0.000 0.431 257 I N -0.803 119.792 120.570 0.042 0.000 2.226 257 I HA -0.312 3.848 4.170 -0.016 0.000 0.245 257 I C 2.535 178.687 176.117 0.058 0.000 1.100 257 I CA 1.228 62.552 61.300 0.040 0.000 1.374 257 I CB -0.576 37.433 38.000 0.016 0.000 1.057 257 I HN 0.326 nan 8.210 nan 0.000 0.413 258 A N 0.679 123.531 122.820 0.054 0.000 1.902 258 A HA -0.231 4.079 4.320 -0.016 0.000 0.217 258 A C 2.499 180.128 177.584 0.075 0.000 1.181 258 A CA 2.316 54.391 52.037 0.063 0.000 0.623 258 A CB -0.822 18.210 19.000 0.053 0.000 0.818 258 A HN 0.538 nan 8.150 nan 0.000 0.443 259 S N -0.387 115.355 115.700 0.069 0.000 2.387 259 S HA 0.018 4.478 4.470 -0.016 0.000 0.226 259 S C 1.810 176.464 174.600 0.089 0.000 1.026 259 S CA 1.289 59.533 58.200 0.072 0.000 0.972 259 S CB -0.542 62.695 63.200 0.061 0.000 0.814 259 S HN 0.398 nan 8.310 nan 0.000 0.477 260 L N 0.233 121.513 121.223 0.094 0.000 2.270 260 L HA 0.368 4.698 4.340 -0.016 0.000 0.210 260 L C 0.458 177.412 176.870 0.141 0.000 1.104 260 L CA 0.757 55.666 54.840 0.116 0.000 0.804 260 L CB -0.068 42.055 42.059 0.106 0.000 0.937 260 L HN 0.290 nan 8.230 nan 0.000 0.450 261 I N 0.629 121.278 120.570 0.132 0.000 2.833 261 I HA 0.155 4.315 4.170 -0.016 0.000 0.286 261 I C -1.713 174.494 176.117 0.151 0.000 1.287 261 I CA -0.933 60.460 61.300 0.156 0.000 1.046 261 I CB 1.056 39.148 38.000 0.154 0.000 1.612 261 I HN -0.105 nan 8.210 nan 0.000 0.585 262 P HA 0.001 nan 4.420 nan 0.000 0.241 262 P C 0.460 177.882 177.300 0.204 0.000 1.191 262 P CA 0.706 63.910 63.100 0.174 0.000 0.771 262 P CB -0.095 31.718 31.700 0.188 0.000 0.929 263 T N -2.316 112.369 114.554 0.219 0.000 2.929 263 T HA 0.332 4.672 4.350 -0.016 0.000 0.331 263 T C -1.915 172.882 174.700 0.161 0.000 1.120 263 T CA -2.318 59.907 62.100 0.208 0.000 0.973 263 T CB 1.249 70.252 68.868 0.225 0.000 1.036 263 T HN -0.105 nan 8.240 nan 0.000 0.502 264 P HA -0.144 nan 4.420 nan 0.000 0.216 264 P C 1.301 178.753 177.300 0.252 0.000 1.150 264 P CA 1.103 64.302 63.100 0.165 0.000 0.843 264 P CB 0.261 32.031 31.700 0.116 0.000 0.787 265 R N -0.915 119.666 120.500 0.135 0.000 2.161 265 R HA 0.137 4.467 4.340 -0.016 0.000 0.213 265 R C 1.102 177.279 176.300 -0.205 0.000 1.055 265 R CA 0.325 56.445 56.100 0.034 0.000 0.996 265 R CB -0.398 29.900 30.300 -0.004 0.000 0.901 265 R HN 0.201 nan 8.270 nan 0.000 0.456 266 L N 3.318 124.463 121.223 -0.130 0.000 2.422 266 L HA 0.157 4.487 4.340 -0.016 0.000 0.256 266 L C 0.359 177.311 176.870 0.136 0.000 1.202 266 L CA -0.067 54.658 54.840 -0.191 0.000 1.119 266 L CB -0.022 41.811 42.059 -0.376 0.000 1.383 266 L HN 0.351 nan 8.230 nan 0.000 0.411 267 H N -0.260 118.987 119.070 0.295 0.000 2.575 267 H HA 0.258 4.803 4.556 -0.018 0.000 0.256 267 H C -0.757 174.592 175.328 0.035 0.000 1.162 267 H CA -0.657 55.465 56.048 0.123 0.000 0.969 267 H CB -0.023 29.728 29.762 -0.019 0.000 1.796 267 H HN 0.229 nan 8.280 nan 0.000 0.607 268 F N 2.384 122.527 119.950 0.322 0.000 2.385 268 F HA 0.394 4.909 4.527 -0.019 0.000 0.360 268 F C 0.041 175.953 175.800 0.187 0.000 1.122 268 F CA -0.641 57.535 58.000 0.293 0.000 1.090 268 F CB 1.385 40.625 39.000 0.399 0.000 1.150 268 F HN 0.065 nan 8.300 nan 0.000 0.472 269 L N 4.998 126.364 121.223 0.238 0.000 2.334 269 L HA 0.617 4.947 4.340 -0.016 0.000 0.275 269 L C 0.018 176.943 176.870 0.093 0.000 1.036 269 L CA -0.957 53.975 54.840 0.153 0.000 0.807 269 L CB 1.675 43.796 42.059 0.104 0.000 1.231 269 L HN 0.607 nan 8.230 nan 0.000 0.438 270 M N 0.755 120.396 119.600 0.068 0.000 2.537 270 M HA 0.708 5.179 4.480 -0.016 0.000 0.324 270 M C -0.404 175.930 176.300 0.057 0.000 1.187 270 M CA -0.452 54.861 55.300 0.021 0.000 0.993 270 M CB 1.898 34.474 32.600 -0.040 0.000 1.666 270 M HN 0.566 nan 8.290 nan 0.000 0.461 271 T N -0.866 113.719 114.554 0.053 0.000 2.887 271 T HA 0.890 5.231 4.350 -0.016 0.000 0.288 271 T C -0.196 174.548 174.700 0.074 0.000 1.021 271 T CA -0.575 61.575 62.100 0.083 0.000 1.000 271 T CB 1.804 70.738 68.868 0.111 0.000 1.034 271 T HN 1.017 nan 8.240 nan 0.000 0.467 272 G N 0.231 109.087 108.800 0.092 0.000 2.574 272 G HA2 0.649 4.599 3.960 -0.016 0.000 0.299 272 G HA3 0.649 4.599 3.960 -0.016 0.000 0.299 272 G C -2.326 172.669 174.900 0.158 0.000 1.298 272 G CA -0.940 44.215 45.100 0.091 0.000 0.952 272 G HN 0.818 nan 8.290 nan 0.000 0.477 273 Y N -0.421 119.881 120.300 0.004 0.000 2.544 273 Y HA 0.696 5.236 4.550 -0.016 0.000 0.342 273 Y C -0.609 175.289 175.900 -0.003 0.000 1.062 273 Y CA -0.605 57.496 58.100 0.003 0.000 1.023 273 Y CB 2.817 41.280 38.460 0.005 0.000 1.308 273 Y HN 0.753 nan 8.280 nan 0.000 0.457 274 T N 6.875 121.110 114.554 -0.530 0.000 2.993 274 T HA 0.485 4.825 4.350 -0.016 0.000 0.312 274 T C -3.282 171.174 174.700 -0.407 0.000 1.115 274 T CA -1.750 60.188 62.100 -0.271 0.000 1.027 274 T CB 1.712 70.484 68.868 -0.160 0.000 1.116 274 T HN 0.392 nan 8.240 nan 0.000 0.464 275 P HA 0.371 nan 4.420 nan 0.000 0.292 275 P C 0.550 177.987 177.300 0.227 0.000 1.287 275 P CA -0.510 62.627 63.100 0.062 0.000 0.800 275 P CB 1.252 32.979 31.700 0.044 0.000 0.945 276 L N 1.203 122.538 121.223 0.187 0.000 2.270 276 L HA 0.037 4.367 4.340 -0.016 0.000 0.210 276 L C 1.331 178.246 176.870 0.075 0.000 1.104 276 L CA 1.239 56.176 54.840 0.162 0.000 0.804 276 L CB -0.355 41.772 42.059 0.115 0.000 0.937 276 L HN 0.386 nan 8.230 nan 0.000 0.450 285 V N 1.518 121.432 119.914 -0.001 0.000 0.588 285 V HA -0.259 3.852 4.120 -0.016 0.000 0.092 285 V C 0.731 176.823 176.094 -0.003 0.000 1.830 285 V CA 2.398 64.697 62.300 -0.002 0.000 3.401 285 V CB -1.123 30.699 31.823 -0.001 0.000 0.689 285 V HN 1.101 nan 8.190 nan 0.000 0.712 286 R N 0.453 120.951 120.500 -0.003 0.000 2.750 286 R HA 0.629 4.960 4.340 -0.016 0.000 0.281 286 R C -0.188 176.109 176.300 -0.006 0.000 0.972 286 R CA 0.061 56.158 56.100 -0.005 0.000 0.912 286 R CB 1.716 32.012 30.300 -0.005 0.000 1.187 286 R HN 0.560 nan 8.270 nan 0.000 0.464 287 K N 1.090 121.485 120.400 -0.007 0.000 2.382 287 K HA 0.132 4.442 4.320 -0.016 0.000 0.275 287 K C 0.045 176.638 176.600 -0.011 0.000 1.009 287 K CA 0.012 56.293 56.287 -0.009 0.000 0.970 287 K CB -0.064 32.431 32.500 -0.009 0.000 0.934 287 K HN 0.557 nan 8.250 nan 0.000 0.479 288 T N 2.481 117.027 114.554 -0.013 0.000 2.916 288 T HA 0.278 4.618 4.350 -0.016 0.000 0.303 288 T C 0.874 175.562 174.700 -0.019 0.000 1.025 288 T CA 0.409 62.499 62.100 -0.017 0.000 1.142 288 T CB 0.223 69.078 68.868 -0.021 0.000 0.947 288 T HN 0.849 nan 8.240 nan 0.000 0.544 289 T N -0.458 114.084 114.554 -0.019 0.000 2.927 289 T HA 0.361 4.701 4.350 -0.016 0.000 0.281 289 T C 1.634 176.321 174.700 -0.022 0.000 0.998 289 T CA -1.014 61.076 62.100 -0.018 0.000 1.019 289 T CB 0.882 69.742 68.868 -0.014 0.000 1.061 289 T HN 0.185 nan 8.240 nan 0.000 0.518 290 V N 1.253 121.156 119.914 -0.019 0.000 2.332 290 V HA -0.131 3.979 4.120 -0.016 0.000 0.248 290 V C 2.533 178.615 176.094 -0.021 0.000 1.055 290 V CA 1.629 63.917 62.300 -0.020 0.000 1.038 290 V CB -1.217 30.601 31.823 -0.009 0.000 0.651 290 V HN 0.785 nan 8.190 nan 0.000 0.450 291 L N 0.652 121.866 121.223 -0.015 0.000 2.012 291 L HA -0.191 4.140 4.340 -0.016 0.000 0.210 291 L C 2.158 179.016 176.870 -0.020 0.000 1.073 291 L CA 2.064 56.896 54.840 -0.014 0.000 0.748 291 L CB -1.115 40.938 42.059 -0.010 0.000 0.891 291 L HN 0.320 nan 8.230 nan 0.000 0.431 292 D N -0.854 119.532 120.400 -0.022 0.000 2.104 292 D HA -0.184 4.447 4.640 -0.016 0.000 0.194 292 D C 2.335 178.613 176.300 -0.037 0.000 0.994 292 D CA 1.759 55.744 54.000 -0.025 0.000 0.830 292 D CB -0.348 40.438 40.800 -0.024 0.000 0.959 292 D HN 0.273 nan 8.370 nan 0.000 0.452 293 V N 1.062 120.948 119.914 -0.047 0.000 2.255 293 V HA -0.267 3.843 4.120 -0.016 0.000 0.247 293 V C 2.584 178.638 176.094 -0.066 0.000 1.051 293 V CA 1.567 63.824 62.300 -0.071 0.000 1.018 293 V CB -0.390 31.382 31.823 -0.085 0.000 0.641 293 V HN 0.215 nan 8.190 nan 0.000 0.445 294 M N -0.992 118.579 119.600 -0.048 0.000 2.175 294 M HA -0.164 4.306 4.480 -0.016 0.000 0.264 294 M C 2.420 178.699 176.300 -0.035 0.000 1.063 294 M CA 1.659 56.935 55.300 -0.040 0.000 1.119 294 M CB -0.468 32.117 32.600 -0.025 0.000 1.377 294 M HN 0.205 nan 8.290 nan 0.000 0.415 295 R N 0.605 121.089 120.500 -0.028 0.000 2.081 295 R HA -0.124 4.206 4.340 -0.016 0.000 0.235 295 R C 2.079 178.364 176.300 -0.025 0.000 1.131 295 R CA 1.564 57.651 56.100 -0.022 0.000 0.960 295 R CB -0.019 30.271 30.300 -0.016 0.000 0.856 295 R HN 0.290 nan 8.270 nan 0.000 0.436 296 R N 0.065 120.546 120.500 -0.032 0.000 2.189 296 R HA -0.006 4.324 4.340 -0.016 0.000 0.218 296 R C 2.144 178.423 176.300 -0.035 0.000 1.074 296 R CA 0.758 56.838 56.100 -0.033 0.000 0.991 296 R CB -0.095 30.182 30.300 -0.039 0.000 0.883 296 R HN 0.265 nan 8.270 nan 0.000 0.457 297 L N 0.424 121.620 121.223 -0.044 0.000 2.465 297 L HA -0.090 4.241 4.340 -0.016 0.000 0.224 297 L C 1.623 178.480 176.870 -0.021 0.000 1.145 297 L CA 0.783 55.600 54.840 -0.038 0.000 0.834 297 L CB -0.029 41.999 42.059 -0.052 0.000 0.944 297 L HN 0.223 nan 8.230 nan 0.000 0.451 298 L N -1.203 120.007 121.223 -0.021 0.000 2.585 298 L HA 0.075 4.406 4.340 -0.016 0.000 0.226 298 L C 0.622 177.495 176.870 0.004 0.000 1.113 298 L CA -0.092 54.747 54.840 -0.002 0.000 0.876 298 L CB 0.098 42.147 42.059 -0.017 0.000 1.072 298 L HN 0.225 nan 8.230 nan 0.000 0.468 299 Q N 0.953 120.747 119.800 -0.009 0.000 2.286 299 Q HA 0.060 4.390 4.340 -0.016 0.000 0.267 299 Q C -1.532 174.454 176.000 -0.025 0.000 1.028 299 Q CA -1.565 54.229 55.803 -0.015 0.000 0.901 299 Q CB 0.846 29.575 28.738 -0.015 0.000 1.183 299 Q HN -0.069 nan 8.270 nan 0.000 0.392 300 P HA -0.328 nan 4.420 nan 0.000 0.217 300 P C 1.167 178.437 177.300 -0.050 0.000 1.151 300 P CA 1.548 64.610 63.100 -0.063 0.000 0.849 300 P CB 0.089 31.747 31.700 -0.069 0.000 0.787 301 K N -1.992 118.387 120.400 -0.034 0.000 2.283 301 K HA -0.009 4.301 4.320 -0.016 0.000 0.202 301 K C 1.479 178.069 176.600 -0.016 0.000 1.048 301 K CA 1.361 57.632 56.287 -0.027 0.000 0.948 301 K CB -1.613 30.874 32.500 -0.022 0.000 0.742 301 K HN 0.212 nan 8.250 nan 0.000 0.458 302 N N 0.355 119.049 118.700 -0.011 0.000 2.336 302 N HA 0.136 4.867 4.740 -0.016 0.000 0.189 302 N C -0.461 175.059 175.510 0.017 0.000 1.113 302 N CA 0.145 53.200 53.050 0.009 0.000 0.858 302 N CB 0.568 39.058 38.487 0.005 0.000 0.970 302 N HN 0.210 nan 8.380 nan 0.000 0.471 303 V N 2.270 122.179 119.914 -0.008 0.000 2.383 303 V HA 0.226 4.337 4.120 -0.016 0.000 0.275 303 V C 0.734 176.812 176.094 -0.026 0.000 1.036 303 V CA -0.315 61.976 62.300 -0.015 0.000 0.889 303 V CB 1.583 33.376 31.823 -0.050 0.000 0.985 303 V HN 0.093 nan 8.190 nan 0.000 0.459 304 M N 6.079 125.675 119.600 -0.008 0.000 3.376 304 M HA 0.222 4.692 4.480 -0.016 0.000 0.218 304 M C -0.322 175.952 176.300 -0.044 0.000 1.295 304 M CA 0.182 55.475 55.300 -0.011 0.000 1.386 304 M CB -0.433 32.178 32.600 0.019 0.000 1.205 304 M HN 0.581 nan 8.290 nan 0.000 0.496 305 V N -2.246 117.619 119.914 -0.081 0.000 2.808 305 V HA 0.624 4.734 4.120 -0.016 0.000 0.308 305 V C -0.130 175.890 176.094 -0.123 0.000 1.099 305 V CA -0.743 61.481 62.300 -0.126 0.000 0.920 305 V CB 1.985 33.689 31.823 -0.199 0.000 1.014 305 V HN 0.217 nan 8.190 nan 0.000 0.425 306 S N 2.730 118.364 115.700 -0.110 0.000 2.415 306 S HA 0.374 4.835 4.470 -0.016 0.000 0.313 306 S C 1.138 175.660 174.600 -0.129 0.000 1.067 306 S CA 0.189 58.330 58.200 -0.098 0.000 1.099 306 S CB 0.763 63.927 63.200 -0.060 0.000 0.991 306 S HN 1.143 nan 8.310 nan 0.000 0.491 307 T N -0.521 113.942 114.554 -0.151 0.000 3.022 307 T HA 0.480 4.820 4.350 -0.016 0.000 0.250 307 T C 0.926 175.553 174.700 -0.122 0.000 1.060 307 T CA 0.143 62.136 62.100 -0.179 0.000 1.013 307 T CB -0.120 68.602 68.868 -0.243 0.000 0.982 307 T HN 1.008 nan 8.240 nan 0.000 0.508 308 G N 0.649 109.396 108.800 -0.089 0.000 2.785 308 G HA2 0.366 4.316 3.960 -0.016 0.000 0.686 308 G HA3 0.366 4.316 3.960 -0.016 0.000 0.686 308 G C -0.432 174.438 174.900 -0.050 0.000 1.155 308 G CA -0.605 44.461 45.100 -0.057 0.000 0.760 308 G HN 0.849 nan 8.290 nan 0.000 0.624 309 R N -0.137 120.341 120.500 -0.036 0.000 2.265 309 R HA 0.940 5.271 4.340 -0.016 0.000 0.319 309 R C 0.241 176.530 176.300 -0.018 0.000 1.006 309 R CA 1.704 57.785 56.100 -0.031 0.000 0.880 309 R CB 0.491 nan 30.300 nan 0.000 1.077 309 R HN 2.490 nan 8.270 nan 0.000 0.454 314 N N -0.442 118.178 118.700 -0.132 0.000 2.235 314 N HA 0.157 4.887 4.740 -0.016 0.000 0.209 314 N C -0.175 175.253 175.510 -0.137 0.000 1.122 314 N CA -0.395 52.588 53.050 -0.112 0.000 0.845 314 N CB -0.017 38.410 38.487 -0.100 0.000 1.004 314 N HN 0.440 nan 8.380 nan 0.000 0.499 315 H N 0.484 119.522 119.070 -0.053 0.000 2.897 315 H HA 0.142 4.688 4.556 -0.017 0.000 0.347 315 H C 0.419 175.569 175.328 -0.298 0.000 1.068 315 H CA -0.160 55.807 56.048 -0.135 0.000 1.426 315 H CB 0.547 30.280 29.762 -0.048 0.000 1.410 315 H HN 0.259 nan 8.280 nan 0.000 0.597 316 C N 2.184 121.199 119.300 -0.474 0.000 3.288 316 C HA 0.459 4.909 4.460 -0.016 0.000 0.318 316 C C -0.702 173.778 174.990 -0.851 0.000 1.356 316 C CA -1.310 57.372 59.018 -0.560 0.000 1.359 316 C CB 0.041 27.669 27.740 -0.187 0.000 1.688 316 C HN 0.676 nan 8.230 nan 0.000 0.467 317 Y N 1.229 121.262 120.300 -0.445 0.000 2.442 317 Y HA 0.343 4.884 4.550 -0.016 0.000 0.330 317 Y C 1.482 177.345 175.900 -0.061 0.000 1.129 317 Y CA 0.060 58.008 58.100 -0.253 0.000 1.365 317 Y CB 0.558 38.709 38.460 -0.514 0.000 1.233 317 Y HN 0.579 nan 8.280 nan 0.000 0.529 318 I N 1.947 122.623 120.570 0.177 0.000 2.494 318 I HA 0.095 4.256 4.170 -0.016 0.000 0.250 318 I C 0.822 177.082 176.117 0.238 0.000 1.112 318 I CA 0.640 62.034 61.300 0.157 0.000 1.438 318 I CB 0.172 38.277 38.000 0.174 0.000 1.111 318 I HN 0.636 nan 8.210 nan 0.000 0.431 319 A N 0.485 123.486 122.820 0.301 0.000 2.604 319 A HA 0.768 5.078 4.320 -0.016 0.000 0.295 319 A C -1.277 176.465 177.584 0.262 0.000 1.067 319 A CA -0.379 51.819 52.037 0.268 0.000 0.683 319 A CB 1.358 20.465 19.000 0.178 0.000 1.281 319 A HN 0.043 nan 8.150 nan 0.000 0.407 320 I N 1.175 121.861 120.570 0.194 0.000 2.582 320 I HA 0.516 4.676 4.170 -0.016 0.000 0.292 320 I C -1.309 174.851 176.117 0.072 0.000 1.066 320 I CA -0.785 60.572 61.300 0.096 0.000 1.053 320 I CB 2.103 40.089 38.000 -0.023 0.000 1.241 320 I HN 0.597 nan 8.210 nan 0.000 0.421 321 L N 6.405 127.665 121.223 0.060 0.000 2.362 321 L HA 0.595 4.925 4.340 -0.016 0.000 0.275 321 L C -1.236 175.651 176.870 0.029 0.000 0.998 321 L CA -0.131 54.736 54.840 0.044 0.000 0.820 321 L CB 1.512 43.602 42.059 0.051 0.000 1.270 321 L HN 0.434 nan 8.230 nan 0.000 0.415 322 N N 5.561 124.270 118.700 0.015 0.000 2.392 322 N HA 0.523 5.253 4.740 -0.016 0.000 0.283 322 N C -1.090 174.421 175.510 0.001 0.000 1.003 322 N CA -0.114 52.937 53.050 0.002 0.000 0.892 322 N CB 2.035 40.515 38.487 -0.012 0.000 1.193 322 N HN 0.544 nan 8.380 nan 0.000 0.487 323 I N 3.318 123.887 120.570 -0.002 0.000 2.328 323 I HA 0.310 4.470 4.170 -0.016 0.000 0.287 323 I C -0.194 175.910 176.117 -0.022 0.000 1.012 323 I CA -0.603 60.691 61.300 -0.011 0.000 1.195 323 I CB 0.819 38.813 38.000 -0.010 0.000 1.350 323 I HN 0.191 nan 8.210 nan 0.000 0.464 324 I N 6.199 126.757 120.570 -0.019 0.000 2.331 324 I HA 0.301 4.462 4.170 -0.016 0.000 0.292 324 I C 0.021 176.124 176.117 -0.024 0.000 0.998 324 I CA -0.283 60.998 61.300 -0.031 0.000 1.267 324 I CB 1.210 39.198 38.000 -0.020 0.000 1.386 324 I HN 0.662 nan 8.210 nan 0.000 0.476 325 Q N 4.062 123.840 119.800 -0.036 0.000 2.322 325 Q HA 0.669 4.999 4.340 -0.016 0.000 0.265 325 Q C -0.484 175.497 176.000 -0.032 0.000 0.985 325 Q CA -0.507 55.278 55.803 -0.030 0.000 0.849 325 Q CB 2.297 31.025 28.738 -0.015 0.000 1.274 325 Q HN 0.991 nan 8.270 nan 0.000 0.449 326 G N 0.728 109.509 108.800 -0.032 0.000 2.336 326 G HA2 0.262 4.212 3.960 -0.016 0.000 0.300 326 G HA3 0.262 4.212 3.960 -0.016 0.000 0.300 326 G C -1.519 173.364 174.900 -0.028 0.000 1.375 326 G CA -0.237 44.846 45.100 -0.029 0.000 0.885 326 G HN 0.523 nan 8.290 nan 0.000 0.599 327 E N -0.724 119.461 120.200 -0.026 0.000 1.964 327 E HA 0.599 4.939 4.350 -0.016 0.000 0.264 327 E C 0.408 176.997 176.600 -0.018 0.000 1.120 327 E CA -0.026 56.359 56.400 -0.024 0.000 1.061 327 E CB 0.376 30.061 29.700 -0.025 0.000 1.190 327 E HN 2.132 nan 8.360 nan 0.000 0.459 328 V N -2.030 117.875 119.914 -0.015 0.000 2.962 328 V HA 0.715 4.825 4.120 -0.016 0.000 0.313 328 V C -0.895 175.196 176.094 -0.005 0.000 1.099 328 V CA -1.441 60.854 62.300 -0.009 0.000 0.971 328 V CB 2.360 34.178 31.823 -0.008 0.000 1.028 328 V HN 0.291 nan 8.190 nan 0.000 0.430 329 D N 3.226 123.626 120.400 -0.000 0.000 2.255 329 D HA 0.401 5.031 4.640 -0.016 0.000 0.249 329 D C -1.766 174.542 176.300 0.014 0.000 1.078 329 D CA -1.788 52.215 54.000 0.004 0.000 0.896 329 D CB 1.943 42.746 40.800 0.005 0.000 1.194 329 D HN 0.352 nan 8.370 nan 0.000 0.429 330 P HA -0.161 nan 4.420 nan 0.000 0.218 330 P C 1.118 178.455 177.300 0.061 0.000 1.152 330 P CA 1.499 64.612 63.100 0.022 0.000 0.857 330 P CB 0.239 31.941 31.700 0.005 0.000 0.787 331 T N -1.109 113.481 114.554 0.061 0.000 2.904 331 T HA -0.132 4.208 4.350 -0.016 0.000 0.267 331 T C 1.794 176.531 174.700 0.063 0.000 1.059 331 T CA 1.130 63.280 62.100 0.083 0.000 1.137 331 T CB -0.489 68.409 68.868 0.050 0.000 0.879 331 T HN 0.313 nan 8.240 nan 0.000 0.467 332 Q N 0.334 120.158 119.800 0.039 0.000 2.050 332 Q HA -0.056 4.275 4.340 -0.016 0.000 0.202 332 Q C 2.535 178.557 176.000 0.036 0.000 0.980 332 Q CA 1.150 56.968 55.803 0.025 0.000 0.840 332 Q CB -0.322 28.423 28.738 0.012 0.000 0.898 332 Q HN 0.336 nan 8.270 nan 0.000 0.424 333 V N 0.128 120.071 119.914 0.048 0.000 2.427 333 V HA -0.279 3.831 4.120 -0.016 0.000 0.248 333 V C 2.072 178.229 176.094 0.105 0.000 1.051 333 V CA 2.029 64.361 62.300 0.053 0.000 1.048 333 V CB -0.690 31.155 31.823 0.037 0.000 0.666 333 V HN 0.481 nan 8.190 nan 0.000 0.456 334 H N 0.591 119.658 119.070 -0.005 0.000 2.389 334 H HA -0.125 4.421 4.556 -0.016 0.000 0.299 334 H C 2.354 177.677 175.328 -0.008 0.000 1.081 334 H CA 1.517 57.562 56.048 -0.005 0.000 1.345 334 H CB 0.249 30.008 29.762 -0.005 0.000 1.393 334 H HN 0.452 nan 8.280 nan 0.000 0.520 335 K N 0.380 120.793 120.400 0.022 0.000 2.148 335 K HA -0.075 4.235 4.320 -0.016 0.000 0.204 335 K C 2.221 178.810 176.600 -0.018 0.000 1.050 335 K CA 1.284 57.541 56.287 -0.050 0.000 0.942 335 K CB -0.989 31.489 32.500 -0.036 0.000 0.724 335 K HN 0.346 nan 8.250 nan 0.000 0.446 336 S N 0.209 115.917 115.700 0.012 0.000 2.368 336 S HA -0.103 4.357 4.470 -0.016 0.000 0.224 336 S C 2.095 176.706 174.600 0.017 0.000 1.029 336 S CA 1.361 59.567 58.200 0.010 0.000 0.988 336 S CB -0.286 62.920 63.200 0.011 0.000 0.838 336 S HN 0.519 nan 8.310 nan 0.000 0.462 337 L N 1.716 122.965 121.223 0.044 0.000 2.083 337 L HA -0.040 4.291 4.340 -0.016 0.000 0.209 337 L C 2.401 179.291 176.870 0.034 0.000 1.083 337 L CA 1.929 56.801 54.840 0.053 0.000 0.752 337 L CB -0.819 41.302 42.059 0.104 0.000 0.899 337 L HN 0.390 nan 8.230 nan 0.000 0.433 338 Q N -1.391 118.415 119.800 0.009 0.000 2.167 338 Q HA -0.186 4.145 4.340 -0.016 0.000 0.202 338 Q C 2.478 178.467 176.000 -0.019 0.000 0.970 338 Q CA 1.505 57.291 55.803 -0.028 0.000 0.855 338 Q CB -0.081 28.599 28.738 -0.098 0.000 0.911 338 Q HN 0.400 nan 8.270 nan 0.000 0.438 339 R N 0.135 120.627 120.500 -0.013 0.000 2.119 339 R HA 0.001 4.331 4.340 -0.016 0.000 0.222 339 R C 2.070 178.373 176.300 0.005 0.000 1.088 339 R CA 0.573 56.669 56.100 -0.007 0.000 0.984 339 R CB -0.580 29.714 30.300 -0.009 0.000 0.884 339 R HN 0.300 nan 8.270 nan 0.000 0.447 340 I N 0.893 121.469 120.570 0.010 0.000 2.286 340 I HA -0.122 4.038 4.170 -0.016 0.000 0.248 340 I C 2.544 178.684 176.117 0.038 0.000 1.115 340 I CA 1.642 62.953 61.300 0.020 0.000 1.392 340 I CB -1.061 36.948 38.000 0.016 0.000 1.065 340 I HN 0.307 nan 8.210 nan 0.000 0.418 341 R N 0.743 121.262 120.500 0.032 0.000 2.062 341 R HA -0.161 4.169 4.340 -0.016 0.000 0.231 341 R C 2.403 178.721 176.300 0.031 0.000 1.136 341 R CA 1.894 58.015 56.100 0.034 0.000 0.948 341 R CB -0.667 29.632 30.300 -0.001 0.000 0.845 341 R HN 0.492 nan 8.270 nan 0.000 0.430 342 E N 1.056 121.265 120.200 0.014 0.000 2.153 342 E HA -0.187 4.153 4.350 -0.016 0.000 0.194 342 E C 2.075 178.686 176.600 0.018 0.000 0.988 342 E CA 1.729 58.135 56.400 0.010 0.000 0.811 342 E CB -0.871 28.828 29.700 -0.002 0.000 0.746 342 E HN 0.595 nan 8.360 nan 0.000 0.466 343 R N -0.667 119.846 120.500 0.022 0.000 2.313 343 R HA 0.465 4.795 4.340 -0.016 0.000 0.199 343 R C 2.083 178.405 176.300 0.036 0.000 0.958 343 R CA 1.895 58.009 56.100 0.023 0.000 1.047 343 R CB -1.499 28.811 30.300 0.017 0.000 0.955 343 R HN 1.419 nan 8.270 nan 0.000 0.481 344 K N 0.177 120.608 120.400 0.053 0.000 3.278 344 K HA -0.161 4.149 4.320 -0.016 0.000 0.270 344 K C 1.000 177.642 176.600 0.070 0.000 0.955 344 K CA 1.431 57.764 56.287 0.077 0.000 0.723 344 K CB -2.999 29.540 32.500 0.066 0.000 1.382 344 K HN 0.595 nan 8.250 nan 0.000 0.461 345 L N -1.206 120.056 121.223 0.064 0.000 2.209 345 L HA 0.231 4.562 4.340 -0.016 0.000 0.207 345 L C 1.639 178.540 176.870 0.053 0.000 1.094 345 L CA 0.922 55.790 54.840 0.046 0.000 0.790 345 L CB 0.306 42.380 42.059 0.026 0.000 0.932 345 L HN 0.756 nan 8.230 nan 0.000 0.447 346 A N 0.547 123.395 122.820 0.047 0.000 2.249 346 A HA 0.347 4.657 4.320 -0.016 0.000 0.314 346 A C -0.505 177.043 177.584 -0.061 0.000 1.290 346 A CA -0.383 51.618 52.037 -0.060 0.000 0.893 346 A CB 0.223 18.974 19.000 -0.416 0.000 1.165 346 A HN 0.195 nan 8.150 nan 0.000 0.530 347 N N 2.243 120.948 118.700 0.009 0.000 2.430 347 N HA 0.478 5.208 4.740 -0.016 0.000 0.265 347 N C -1.155 174.282 175.510 -0.121 0.000 1.100 347 N CA 0.245 53.304 53.050 0.015 0.000 0.961 347 N CB -0.115 38.394 38.487 0.036 0.000 1.075 347 N HN 0.389 nan 8.380 nan 0.000 0.478 348 F N 2.312 122.315 119.950 0.087 0.000 2.557 348 F HA 0.466 4.983 4.527 -0.017 0.000 0.336 348 F C 0.791 176.533 175.800 -0.096 0.000 1.058 348 F CA -1.347 56.666 58.000 0.020 0.000 0.988 348 F CB 0.687 39.675 39.000 -0.021 0.000 1.275 348 F HN 0.345 nan 8.300 nan 0.000 0.488 349 I N 1.184 121.752 120.570 -0.003 0.000 2.906 349 I HA 0.038 4.198 4.170 -0.016 0.000 0.302 349 I C -1.761 174.186 176.117 -0.283 0.000 1.220 349 I CA -1.047 60.061 61.300 -0.321 0.000 1.441 349 I CB -0.080 37.347 38.000 -0.955 0.000 1.336 349 I HN 0.371 nan 8.210 nan 0.000 0.565 350 P HA -0.061 nan 4.420 nan 0.000 0.236 350 P C 0.848 178.192 177.300 0.074 0.000 1.177 350 P CA 1.076 64.183 63.100 0.012 0.000 0.773 350 P CB -0.086 31.685 31.700 0.118 0.000 0.878 351 W N -0.574 120.792 121.300 0.110 0.000 3.220 351 W HA 0.586 5.236 4.660 -0.016 0.000 0.328 351 W C -0.156 176.434 176.519 0.119 0.000 1.205 351 W CA -0.048 57.376 57.345 0.131 0.000 1.773 351 W CB -0.016 29.558 29.460 0.190 0.000 1.086 351 W HN -0.172 nan 8.180 nan 0.000 0.622 352 G N 1.549 110.251 108.800 -0.163 0.000 2.682 352 G HA2 0.522 4.472 3.960 -0.016 0.000 0.290 352 G HA3 0.522 4.472 3.960 -0.016 0.000 0.290 352 G C -2.976 171.818 174.900 -0.177 0.000 1.425 352 G CA -1.155 43.873 45.100 -0.120 0.000 0.807 352 G HN -0.340 nan 8.290 nan 0.000 0.482 353 P HA 0.407 nan 4.420 nan 0.000 0.272 353 P C 0.175 177.318 177.300 -0.262 0.000 1.223 353 P CA 0.011 63.017 63.100 -0.156 0.000 0.784 353 P CB 0.959 32.593 31.700 -0.110 0.000 0.923 354 A N 2.024 124.603 122.820 -0.401 0.000 2.548 354 A HA 0.183 4.493 4.320 -0.016 0.000 0.247 354 A C 0.713 177.935 177.584 -0.603 0.000 1.067 354 A CA 0.312 51.819 52.037 -0.884 0.000 0.757 354 A CB -0.697 17.549 19.000 -1.257 0.000 0.996 354 A HN 0.461 nan 8.150 nan 0.000 0.504 355 S N 2.853 118.277 115.700 -0.461 0.000 2.532 355 S HA 0.552 5.013 4.470 -0.016 0.000 0.318 355 S C -0.610 173.946 174.600 -0.074 0.000 1.083 355 S CA -0.517 57.579 58.200 -0.174 0.000 1.131 355 S CB -0.336 62.842 63.200 -0.036 0.000 0.973 355 S HN 0.808 nan 8.310 nan 0.000 0.468 356 I N 4.100 124.607 120.570 -0.105 0.000 2.468 356 I HA 0.470 4.630 4.170 -0.016 0.000 0.285 356 I C -0.920 175.192 176.117 -0.008 0.000 1.039 356 I CA -0.086 61.209 61.300 -0.008 0.000 1.074 356 I CB 1.711 39.724 38.000 0.021 0.000 1.228 356 I HN 0.456 nan 8.210 nan 0.000 0.436 357 Q N 4.727 124.536 119.800 0.015 0.000 2.351 357 Q HA 0.763 5.093 4.340 -0.016 0.000 0.273 357 Q C -1.053 174.958 176.000 0.017 0.000 1.077 357 Q CA -0.693 55.118 55.803 0.013 0.000 0.843 357 Q CB 3.028 31.780 28.738 0.024 0.000 1.367 357 Q HN 0.588 nan 8.270 nan 0.000 0.449 358 V N 0.232 120.155 119.914 0.015 0.000 2.709 358 V HA 0.907 5.017 4.120 -0.016 0.000 0.308 358 V C -0.684 175.433 176.094 0.039 0.000 1.062 358 V CA -0.773 61.539 62.300 0.019 0.000 0.901 358 V CB 1.865 33.696 31.823 0.013 0.000 1.003 358 V HN 0.993 nan 8.190 nan 0.000 0.425 359 A N 4.022 126.870 122.820 0.046 0.000 2.350 359 A HA 0.943 5.253 4.320 -0.016 0.000 0.324 359 A C -1.333 176.307 177.584 0.094 0.000 1.118 359 A CA -0.564 51.534 52.037 0.102 0.000 0.783 359 A CB 1.572 20.593 19.000 0.034 0.000 1.236 359 A HN 0.913 nan 8.150 nan 0.000 0.457 360 L N 1.669 122.995 121.223 0.171 0.000 2.341 360 L HA 0.831 5.161 4.340 -0.016 0.000 0.278 360 L C -0.164 176.805 176.870 0.165 0.000 1.005 360 L CA 0.175 55.081 54.840 0.110 0.000 0.818 360 L CB 1.820 43.917 42.059 0.063 0.000 1.259 360 L HN 0.669 nan 8.230 nan 0.000 0.418 361 S N 3.366 119.108 115.700 0.071 0.000 2.595 361 S HA 0.787 5.247 4.470 -0.016 0.000 0.281 361 S C -1.100 173.472 174.600 -0.048 0.000 1.117 361 S CA -0.861 57.355 58.200 0.028 0.000 0.873 361 S CB 1.229 64.409 63.200 -0.033 0.000 1.108 361 S HN 0.618 nan 8.310 nan 0.000 0.477 362 R N 1.836 122.273 120.500 -0.105 0.000 2.540 362 R HA 0.562 4.893 4.340 -0.016 0.000 0.287 362 R C 0.241 176.456 176.300 -0.141 0.000 0.980 362 R CA -0.666 55.371 56.100 -0.105 0.000 0.966 362 R CB 0.257 30.500 30.300 -0.096 0.000 1.106 362 R HN 0.753 nan 8.270 nan 0.000 0.480 363 K N 1.011 121.355 120.400 -0.094 0.000 2.414 363 K HA 0.055 4.365 4.320 -0.016 0.000 0.272 363 K C 0.500 177.044 176.600 -0.093 0.000 0.993 363 K CA 0.093 56.332 56.287 -0.080 0.000 0.964 363 K CB 0.137 32.611 32.500 -0.044 0.000 0.925 363 K HN 0.654 nan 8.250 nan 0.000 0.487 364 S N 2.443 118.104 115.700 -0.064 0.000 2.558 364 S HA 0.109 4.569 4.470 -0.016 0.000 0.293 364 S C -1.247 173.303 174.600 -0.084 0.000 1.292 364 S CA -0.614 57.570 58.200 -0.027 0.000 1.063 364 S CB 0.317 63.561 63.200 0.073 0.000 0.831 364 S HN 0.564 nan 8.310 nan 0.000 0.499 365 P HA -0.060 nan 4.420 nan 0.000 0.216 365 P C -0.258 176.846 177.300 -0.327 0.000 1.150 365 P CA 1.276 64.163 63.100 -0.356 0.000 0.843 365 P CB -0.053 31.283 31.700 -0.607 0.000 0.787 373 V N 2.174 122.074 119.914 -0.025 0.000 2.530 373 V HA 0.741 4.851 4.120 -0.016 0.000 0.282 373 V C 0.858 176.918 176.094 -0.058 0.000 1.048 373 V CA 0.252 62.529 62.300 -0.038 0.000 0.997 373 V CB 1.327 33.127 31.823 -0.038 0.000 0.987 373 V HN 1.029 nan 8.190 nan 0.000 0.477 374 S N 3.139 118.792 115.700 -0.078 0.000 2.667 374 S HA 0.992 5.452 4.470 -0.016 0.000 0.292 374 S C -0.380 174.088 174.600 -0.221 0.000 1.126 374 S CA -0.212 57.891 58.200 -0.161 0.000 0.881 374 S CB 2.374 65.515 63.200 -0.099 0.000 1.132 374 S HN 1.286 nan 8.310 nan 0.000 0.492 375 G N -0.293 108.246 108.800 -0.434 0.000 2.720 375 G HA2 0.573 4.523 3.960 -0.016 0.000 0.295 375 G HA3 0.573 4.523 3.960 -0.016 0.000 0.295 375 G C -2.198 172.428 174.900 -0.456 0.000 1.437 375 G CA -0.710 44.191 45.100 -0.330 0.000 0.886 375 G HN 0.981 nan 8.290 nan 0.000 0.509 376 L N 1.280 122.419 121.223 -0.140 0.000 2.346 376 L HA 0.873 5.203 4.340 -0.016 0.000 0.276 376 L C -0.181 176.704 176.870 0.025 0.000 1.006 376 L CA -0.924 53.935 54.840 0.033 0.000 0.817 376 L CB 1.961 44.143 42.059 0.206 0.000 1.272 376 L HN 0.652 nan 8.230 nan 0.000 0.421 377 M N 5.494 125.123 119.600 0.049 0.000 2.336 377 M HA 0.534 5.004 4.480 -0.016 0.000 0.342 377 M C -1.568 174.780 176.300 0.080 0.000 1.128 377 M CA -0.414 54.914 55.300 0.046 0.000 1.016 377 M CB 1.460 34.076 32.600 0.028 0.000 1.665 377 M HN 0.675 nan 8.290 nan 0.000 0.445 378 M N 4.340 123.988 119.600 0.080 0.000 2.190 378 M HA 0.656 5.126 4.480 -0.016 0.000 0.312 378 M C -1.030 175.337 176.300 0.113 0.000 0.990 378 M CA -0.559 54.798 55.300 0.096 0.000 0.927 378 M CB 1.956 34.611 32.600 0.090 0.000 1.571 378 M HN 0.752 nan 8.290 nan 0.000 0.427 379 A N 2.704 125.610 122.820 0.143 0.000 2.475 379 A HA 0.707 5.017 4.320 -0.016 0.000 0.301 379 A C -1.265 176.455 177.584 0.227 0.000 1.059 379 A CA -0.778 51.389 52.037 0.216 0.000 0.710 379 A CB 1.490 20.687 19.000 0.329 0.000 1.288 379 A HN 0.719 nan 8.150 nan 0.000 0.408 380 N N 1.721 120.581 118.700 0.267 0.000 2.485 380 N HA 0.252 4.982 4.740 -0.016 0.000 0.243 380 N C -1.288 174.380 175.510 0.264 0.000 0.987 380 N CA 0.076 53.282 53.050 0.260 0.000 0.940 380 N CB 0.229 38.867 38.487 0.250 0.000 1.122 380 N HN 0.738 nan 8.380 nan 0.000 0.509 381 H N 1.679 120.770 119.070 0.035 0.000 2.679 381 H HA 0.173 4.719 4.556 -0.017 0.000 0.360 381 H C 0.726 175.937 175.328 -0.194 0.000 1.105 381 H CA -0.209 55.732 56.048 -0.178 0.000 1.196 381 H CB 1.605 31.100 29.762 -0.445 0.000 1.636 381 H HN 0.546 nan 8.280 nan 0.000 0.531 382 T N 0.182 114.526 114.554 -0.349 0.000 3.035 382 T HA -0.151 4.190 4.350 -0.016 0.000 0.268 382 T C 1.861 176.256 174.700 -0.509 0.000 1.109 382 T CA 1.082 63.082 62.100 -0.165 0.000 1.119 382 T CB -0.222 68.745 68.868 0.166 0.000 0.900 382 T HN 0.458 nan 8.240 nan 0.000 0.503 383 S N 1.088 116.445 115.700 -0.572 0.000 2.500 383 S HA -0.038 4.422 4.470 -0.016 0.000 0.239 383 S C 1.822 176.003 174.600 -0.698 0.000 0.989 383 S CA 0.541 58.177 58.200 -0.940 0.000 0.951 383 S CB -0.935 62.006 63.200 -0.432 0.000 0.759 383 S HN 0.456 nan 8.310 nan 0.000 0.523 384 I N 3.285 123.456 120.570 -0.666 0.000 2.423 384 I HA -0.203 3.957 4.170 -0.016 0.000 0.254 384 I C 2.424 177.804 176.117 -1.227 0.000 1.151 384 I CA 1.410 62.224 61.300 -0.810 0.000 1.421 384 I CB -0.515 37.091 38.000 -0.657 0.000 1.079 384 I HN 0.537 nan 8.210 nan 0.000 0.431 385 S N -0.496 114.531 115.700 -1.123 0.000 2.419 385 S HA -0.221 4.239 4.470 -0.016 0.000 0.235 385 S C 2.173 176.433 174.600 -0.568 0.000 1.019 385 S CA 1.215 58.904 58.200 -0.852 0.000 0.982 385 S CB -1.297 61.621 63.200 -0.471 0.000 0.789 385 S HN 0.667 nan 8.310 nan 0.000 0.490 386 S N 2.415 117.833 115.700 -0.471 0.000 2.419 386 S HA 0.024 4.484 4.470 -0.016 0.000 0.233 386 S C 1.872 176.312 174.600 -0.266 0.000 1.016 386 S CA 0.840 58.887 58.200 -0.255 0.000 0.974 386 S CB -0.825 62.257 63.200 -0.196 0.000 0.786 386 S HN 0.529 nan 8.310 nan 0.000 0.492 387 L N -0.089 120.863 121.223 -0.452 0.000 2.017 387 L HA -0.049 4.281 4.340 -0.016 0.000 0.208 387 L C 2.609 179.417 176.870 -0.104 0.000 1.073 387 L CA 1.867 56.525 54.840 -0.304 0.000 0.745 387 L CB -1.060 40.748 42.059 -0.418 0.000 0.894 387 L HN 0.377 nan 8.230 nan 0.000 0.432 388 F N 0.375 120.276 119.950 -0.082 0.000 2.171 388 F HA -0.172 4.348 4.527 -0.012 0.000 0.300 388 F C 2.537 178.311 175.800 -0.044 0.000 1.090 388 F CA 0.533 58.493 58.000 -0.066 0.000 1.293 388 F CB -0.376 38.534 39.000 -0.151 0.000 1.013 388 F HN 0.142 nan 8.300 nan 0.000 0.486 389 E N 0.499 120.747 120.200 0.080 0.000 2.077 389 E HA -0.225 4.116 4.350 -0.016 0.000 0.193 389 E C 2.175 178.808 176.600 0.055 0.000 0.989 389 E CA 0.880 57.321 56.400 0.067 0.000 0.800 389 E CB -0.219 29.515 29.700 0.057 0.000 0.746 389 E HN 0.327 nan 8.360 nan 0.000 0.452 390 R N 0.521 121.040 120.500 0.032 0.000 2.081 390 R HA -0.121 4.210 4.340 -0.016 0.000 0.235 390 R C 2.257 178.588 176.300 0.051 0.000 1.131 390 R CA 1.885 58.004 56.100 0.032 0.000 0.960 390 R CB -0.215 30.093 30.300 0.014 0.000 0.856 390 R HN 0.055 nan 8.270 nan 0.000 0.436 391 T N -0.110 114.489 114.554 0.075 0.000 2.684 391 T HA -0.197 4.143 4.350 -0.016 0.000 0.267 391 T C 1.994 176.737 174.700 0.071 0.000 1.036 391 T CA 1.497 63.638 62.100 0.068 0.000 1.148 391 T CB -0.437 68.479 68.868 0.080 0.000 0.863 391 T HN 0.400 nan 8.240 nan 0.000 0.436 392 C N 1.416 120.760 119.300 0.074 0.000 2.413 392 C HA -0.056 4.395 4.460 -0.016 0.000 0.276 392 C C 3.400 178.470 174.990 0.134 0.000 1.248 392 C CA 1.160 60.237 59.018 0.097 0.000 1.742 392 C CB -1.430 26.354 27.740 0.073 0.000 2.017 392 C HN 0.717 nan 8.230 nan 0.000 0.481 393 R N 0.515 121.064 120.500 0.081 0.000 2.073 393 R HA -0.180 4.150 4.340 -0.016 0.000 0.234 393 R C 1.848 178.166 176.300 0.030 0.000 1.134 393 R CA 2.066 58.197 56.100 0.052 0.000 0.952 393 R CB -1.242 29.079 30.300 0.034 0.000 0.850 393 R HN 0.791 nan 8.270 nan 0.000 0.433 394 Q N -1.316 118.500 119.800 0.027 0.000 2.119 394 Q HA -0.135 4.195 4.340 -0.016 0.000 0.201 394 Q C 2.148 178.115 176.000 -0.055 0.000 0.972 394 Q CA 1.672 57.467 55.803 -0.013 0.000 0.847 394 Q CB -0.287 28.443 28.738 -0.013 0.000 0.903 394 Q HN 0.826 nan 8.270 nan 0.000 0.433 395 Y N 1.965 122.179 120.300 -0.142 0.000 2.181 395 Y HA -0.236 4.303 4.550 -0.018 0.000 0.288 395 Y C 1.516 177.340 175.900 -0.128 0.000 1.146 395 Y CA 1.694 59.673 58.100 -0.201 0.000 1.164 395 Y CB -0.078 38.301 38.460 -0.135 0.000 0.982 395 Y HN 0.045 nan 8.280 nan 0.000 0.515 396 D N 0.525 120.853 120.400 -0.119 0.000 2.117 396 D HA -0.175 4.455 4.640 -0.016 0.000 0.197 396 D C 2.394 178.573 176.300 -0.201 0.000 0.987 396 D CA 2.291 56.188 54.000 -0.172 0.000 0.829 396 D CB -0.402 40.401 40.800 0.006 0.000 0.961 396 D HN 0.516 nan 8.370 nan 0.000 0.460 397 K N 1.097 121.413 120.400 -0.140 0.000 2.057 397 K HA -0.064 4.247 4.320 -0.016 0.000 0.207 397 K C 2.363 178.864 176.600 -0.164 0.000 1.049 397 K CA 0.967 57.181 56.287 -0.121 0.000 0.931 397 K CB -1.212 31.243 32.500 -0.075 0.000 0.714 397 K HN 0.190 nan 8.250 nan 0.000 0.440 398 L N -0.142 120.949 121.223 -0.221 0.000 2.046 398 L HA -0.188 4.143 4.340 -0.016 0.000 0.208 398 L C 2.939 179.676 176.870 -0.221 0.000 1.077 398 L CA 1.086 55.788 54.840 -0.230 0.000 0.747 398 L CB -0.314 41.536 42.059 -0.349 0.000 0.896 398 L HN 0.333 nan 8.230 nan 0.000 0.432 399 R N 0.640 120.941 120.500 -0.332 0.000 2.075 399 R HA -0.130 4.200 4.340 -0.016 0.000 0.232 399 R C 2.549 178.720 176.300 -0.214 0.000 1.126 399 R CA 1.670 57.579 56.100 -0.319 0.000 0.963 399 R CB -0.776 29.228 30.300 -0.493 0.000 0.858 399 R HN 0.343 nan 8.270 nan 0.000 0.435 400 K N 1.443 121.732 120.400 -0.184 0.000 2.097 400 K HA -0.111 4.199 4.320 -0.016 0.000 0.206 400 K C 2.059 178.590 176.600 -0.115 0.000 1.049 400 K CA 1.472 57.685 56.287 -0.123 0.000 0.933 400 K CB -0.538 31.902 32.500 -0.100 0.000 0.717 400 K HN 0.256 nan 8.250 nan 0.000 0.442 401 R N -0.290 120.126 120.500 -0.138 0.000 2.299 401 R HA 0.052 4.382 4.340 -0.016 0.000 0.197 401 R C -0.212 175.989 176.300 -0.165 0.000 0.971 401 R CA 0.417 56.430 56.100 -0.144 0.000 1.030 401 R CB 0.125 30.325 30.300 -0.167 0.000 0.932 401 R HN 0.644 nan 8.270 nan 0.000 0.477 402 E N -0.210 119.891 120.200 -0.166 0.000 2.360 402 E HA -0.207 4.134 4.350 -0.016 0.000 0.238 402 E C -0.744 175.734 176.600 -0.203 0.000 1.186 402 E CA 0.333 56.631 56.400 -0.170 0.000 0.719 402 E CB -1.015 28.618 29.700 -0.112 0.000 1.236 402 E HN 0.411 nan 8.360 nan 0.000 0.386 403 A N 0.139 122.802 122.820 -0.261 0.000 2.309 403 A HA 0.602 4.912 4.320 -0.016 0.000 0.298 403 A C 0.368 177.797 177.584 -0.259 0.000 1.165 403 A CA 0.028 51.747 52.037 -0.529 0.000 0.821 403 A CB 0.026 18.494 19.000 -0.887 0.000 1.102 403 A HN 0.467 nan 8.150 nan 0.000 0.500 404 F N -0.064 119.945 119.950 0.099 0.000 3.080 404 F HA -0.200 4.316 4.527 -0.018 0.000 0.292 404 F C 0.617 176.522 175.800 0.175 0.000 0.891 404 F CA 0.346 58.442 58.000 0.160 0.000 1.086 404 F CB -1.929 37.202 39.000 0.218 0.000 1.095 404 F HN 0.464 nan 8.300 nan 0.000 0.633 405 L N -0.823 120.490 121.223 0.150 0.000 2.585 405 L HA 0.073 4.403 4.340 -0.016 0.000 0.226 405 L C 1.978 178.983 176.870 0.224 0.000 1.113 405 L CA 0.218 55.093 54.840 0.057 0.000 0.876 405 L CB -0.155 41.778 42.059 -0.210 0.000 1.072 405 L HN 0.085 nan 8.230 nan 0.000 0.468 406 E N 0.379 120.694 120.200 0.192 0.000 2.049 406 E HA -0.254 4.086 4.350 -0.016 0.000 0.198 406 E C 2.093 178.779 176.600 0.143 0.000 1.007 406 E CA 1.335 57.830 56.400 0.157 0.000 0.809 406 E CB -0.118 29.657 29.700 0.125 0.000 0.749 406 E HN 0.321 nan 8.360 nan 0.000 0.450 407 Q N -0.726 119.134 119.800 0.100 0.000 2.297 407 Q HA -0.029 4.301 4.340 -0.016 0.000 0.204 407 Q C 2.104 178.089 176.000 -0.026 0.000 0.962 407 Q CA 0.846 56.650 55.803 0.002 0.000 0.879 407 Q CB -0.191 28.497 28.738 -0.084 0.000 0.947 407 Q HN 0.353 nan 8.270 nan 0.000 0.462 408 F N 0.678 120.660 119.950 0.053 0.000 2.146 408 F HA -0.087 4.427 4.527 -0.022 0.000 0.298 408 F C 2.577 178.492 175.800 0.191 0.000 1.096 408 F CA 0.982 59.003 58.000 0.034 0.000 1.275 408 F CB -0.048 38.789 39.000 -0.271 0.000 1.008 408 F HN 0.002 nan 8.300 nan 0.000 0.480 409 R N 0.759 121.483 120.500 0.373 0.000 2.237 409 R HA -0.101 4.230 4.340 -0.016 0.000 0.219 409 R C 1.730 178.137 176.300 0.178 0.000 1.080 409 R CA 0.841 57.101 56.100 0.265 0.000 0.995 409 R CB -0.081 30.345 30.300 0.209 0.000 0.875 409 R HN 0.211 nan 8.270 nan 0.000 0.462 410 K N 0.128 120.622 120.400 0.156 0.000 2.442 410 K HA -0.040 4.270 4.320 -0.016 0.000 0.198 410 K C -0.131 176.540 176.600 0.118 0.000 1.042 410 K CA 0.642 56.993 56.287 0.107 0.000 0.958 410 K CB 0.214 32.758 32.500 0.074 0.000 0.766 410 K HN 0.120 nan 8.250 nan 0.000 0.474 411 E N 0.657 120.969 120.200 0.187 0.000 2.191 411 E HA 0.030 4.370 4.350 -0.016 0.000 0.274 411 E C -0.069 176.640 176.600 0.181 0.000 0.948 411 E CA -0.283 56.236 56.400 0.198 0.000 0.802 411 E CB 1.581 31.453 29.700 0.286 0.000 1.137 411 E HN -0.066 nan 8.360 nan 0.000 0.397 412 D N 1.728 122.194 120.400 0.110 0.000 2.157 412 D HA -0.227 4.403 4.640 -0.016 0.000 0.191 412 D C 1.632 177.933 176.300 0.002 0.000 1.004 412 D CA 1.545 55.577 54.000 0.054 0.000 0.854 412 D CB 0.032 40.857 40.800 0.043 0.000 0.936 412 D HN 0.433 nan 8.370 nan 0.000 0.446 413 M N -1.435 118.147 119.600 -0.030 0.000 2.279 413 M HA -0.125 4.345 4.480 -0.016 0.000 0.264 413 M C 0.544 176.535 176.300 -0.515 0.000 1.062 413 M CA 1.359 56.477 55.300 -0.303 0.000 1.099 413 M CB 0.071 32.401 32.600 -0.450 0.000 1.394 413 M HN -0.035 nan 8.290 nan 0.000 0.426 414 F N -1.261 118.721 119.950 0.053 0.000 2.724 414 F HA 0.268 4.817 4.527 0.035 0.000 0.310 414 F C 1.953 177.650 175.800 -0.171 0.000 1.107 414 F CA 0.102 58.077 58.000 -0.042 0.000 1.218 414 F CB -0.440 38.660 39.000 0.166 0.000 1.042 414 F HN -0.031 nan 8.300 nan 0.000 0.540 415 K N 0.165 120.577 120.400 0.020 0.000 2.026 415 K HA -0.131 4.179 4.320 -0.016 0.000 0.208 415 K C 1.503 178.043 176.600 -0.099 0.000 1.048 415 K CA 2.235 58.511 56.287 -0.019 0.000 0.929 415 K CB -0.800 31.701 32.500 0.002 0.000 0.713 415 K HN 0.169 nan 8.250 nan 0.000 0.439 416 D N 0.097 120.426 120.400 -0.119 0.000 2.162 416 D HA 0.020 4.650 4.640 -0.016 0.000 0.205 416 D C 0.327 176.510 176.300 -0.195 0.000 0.964 416 D CA 1.316 55.242 54.000 -0.124 0.000 0.847 416 D CB 0.013 40.760 40.800 -0.087 0.000 0.988 416 D HN 0.730 nan 8.370 nan 0.000 0.480 417 N N -1.717 116.820 118.700 -0.272 0.000 3.106 417 N HA 0.212 4.942 4.740 -0.016 0.000 0.253 417 N C -1.451 173.822 175.510 -0.395 0.000 1.506 417 N CA -0.736 52.121 53.050 -0.322 0.000 0.876 417 N CB 0.090 38.505 38.487 -0.121 0.000 1.452 417 N HN -0.205 nan 8.380 nan 0.000 0.542 418 F N -0.317 119.699 119.950 0.109 0.000 2.923 418 F HA 0.372 4.892 4.527 -0.012 0.000 0.314 418 F C 0.578 176.448 175.800 0.116 0.000 1.196 418 F CA -0.669 57.440 58.000 0.182 0.000 1.320 418 F CB 0.319 39.361 39.000 0.070 0.000 0.953 418 F HN 0.381 nan 8.300 nan 0.000 0.505 419 D N 0.692 121.179 120.400 0.144 0.000 2.144 419 D HA -0.191 4.439 4.640 -0.016 0.000 0.199 419 D C 2.187 178.521 176.300 0.056 0.000 0.984 419 D CA 1.220 55.265 54.000 0.074 0.000 0.834 419 D CB 0.068 40.872 40.800 0.006 0.000 0.955 419 D HN 0.298 nan 8.370 nan 0.000 0.465 420 E N 0.425 120.638 120.200 0.022 0.000 2.118 420 E HA -0.125 4.215 4.350 -0.016 0.000 0.195 420 E C 2.085 178.708 176.600 0.039 0.000 0.992 420 E CA 0.899 57.280 56.400 -0.030 0.000 0.804 420 E CB -0.167 29.392 29.700 -0.236 0.000 0.741 420 E HN 0.272 nan 8.360 nan 0.000 0.458 421 M N 0.136 119.848 119.600 0.186 0.000 2.132 421 M HA -0.121 4.350 4.480 -0.016 0.000 0.263 421 M C 1.501 177.816 176.300 0.026 0.000 1.065 421 M CA 1.507 56.850 55.300 0.073 0.000 1.122 421 M CB -0.200 32.493 32.600 0.155 0.000 1.365 421 M HN 0.034 nan 8.290 nan 0.000 0.411 422 D N 0.047 120.509 120.400 0.104 0.000 2.117 422 D HA -0.118 4.512 4.640 -0.016 0.000 0.197 422 D C 1.963 178.270 176.300 0.012 0.000 0.987 422 D CA 1.666 55.714 54.000 0.080 0.000 0.829 422 D CB -0.613 40.244 40.800 0.095 0.000 0.961 422 D HN 0.307 nan 8.370 nan 0.000 0.460 423 T N 0.705 115.259 114.554 -0.001 0.000 2.684 423 T HA -0.124 4.216 4.350 -0.016 0.000 0.267 423 T C 2.225 176.892 174.700 -0.056 0.000 1.036 423 T CA 1.626 63.712 62.100 -0.022 0.000 1.148 423 T CB -0.336 68.520 68.868 -0.020 0.000 0.863 423 T HN 0.056 nan 8.240 nan 0.000 0.436 424 S N 1.147 116.789 115.700 -0.097 0.000 2.370 424 S HA -0.145 4.315 4.470 -0.016 0.000 0.226 424 S C 2.112 176.602 174.600 -0.184 0.000 1.033 424 S CA 1.312 59.422 58.200 -0.151 0.000 1.011 424 S CB -0.319 62.742 63.200 -0.231 0.000 0.852 424 S HN 0.299 nan 8.310 nan 0.000 0.457 425 R N 1.813 122.177 120.500 -0.227 0.000 2.105 425 R HA -0.088 4.243 4.340 -0.016 0.000 0.239 425 R C 2.298 178.541 176.300 -0.095 0.000 1.135 425 R CA 2.224 58.189 56.100 -0.225 0.000 0.967 425 R CB -0.989 29.200 30.300 -0.185 0.000 0.861 425 R HN 0.512 nan 8.270 nan 0.000 0.442 426 E N 0.304 120.471 120.200 -0.054 0.000 2.112 426 E HA 0.034 4.375 4.350 -0.016 0.000 0.190 426 E C 2.111 178.694 176.600 -0.027 0.000 0.979 426 E CA 1.192 57.579 56.400 -0.022 0.000 0.814 426 E CB -0.649 29.047 29.700 -0.005 0.000 0.762 426 E HN 0.487 nan 8.360 nan 0.000 0.460 427 I N 0.543 121.091 120.570 -0.038 0.000 2.163 427 I HA -0.241 3.919 4.170 -0.016 0.000 0.243 427 I C 2.592 178.679 176.117 -0.050 0.000 1.085 427 I CA 1.233 62.514 61.300 -0.032 0.000 1.347 427 I CB -0.078 37.907 38.000 -0.026 0.000 1.044 427 I HN 0.213 nan 8.210 nan 0.000 0.408 428 V N 0.103 119.967 119.914 -0.083 0.000 2.407 428 V HA -0.302 3.808 4.120 -0.016 0.000 0.248 428 V C 2.402 178.461 176.094 -0.060 0.000 1.055 428 V CA 1.832 64.062 62.300 -0.116 0.000 1.049 428 V CB -0.651 31.082 31.823 -0.150 0.000 0.662 428 V HN 0.429 nan 8.190 nan 0.000 0.455 429 Q N 0.058 119.840 119.800 -0.031 0.000 2.124 429 Q HA -0.192 4.138 4.340 -0.016 0.000 0.202 429 Q C 2.343 178.350 176.000 0.011 0.000 0.977 429 Q CA 2.087 57.894 55.803 0.006 0.000 0.850 429 Q CB -0.418 28.330 28.738 0.016 0.000 0.901 429 Q HN 0.624 nan 8.270 nan 0.000 0.429 430 Q N -0.599 119.200 119.800 -0.001 0.000 2.124 430 Q HA -0.090 4.240 4.340 -0.016 0.000 0.202 430 Q C 2.095 178.093 176.000 -0.004 0.000 0.977 430 Q CA 1.199 57.003 55.803 0.002 0.000 0.850 430 Q CB -0.668 28.069 28.738 -0.003 0.000 0.901 430 Q HN 0.602 nan 8.270 nan 0.000 0.429 431 L N 0.185 121.397 121.223 -0.018 0.000 2.005 431 L HA -0.043 4.287 4.340 -0.016 0.000 0.207 431 L C 2.132 179.046 176.870 0.073 0.000 1.072 431 L CA 1.814 56.642 54.840 -0.020 0.000 0.744 431 L CB -0.591 41.413 42.059 -0.093 0.000 0.895 431 L HN 0.305 nan 8.230 nan 0.000 0.433 432 I N 0.039 120.660 120.570 0.085 0.000 2.151 432 I HA -0.336 3.824 4.170 -0.016 0.000 0.243 432 I C 2.065 178.120 176.117 -0.103 0.000 1.080 432 I CA 1.615 62.937 61.300 0.037 0.000 1.339 432 I CB -0.627 37.382 38.000 0.015 0.000 1.039 432 I HN 0.335 nan 8.210 nan 0.000 0.409 433 D N 0.329 120.729 120.400 -0.001 0.000 2.144 433 D HA -0.226 4.404 4.640 -0.016 0.000 0.199 433 D C 2.033 178.379 176.300 0.076 0.000 0.984 433 D CA 1.181 55.219 54.000 0.063 0.000 0.834 433 D CB -0.264 40.580 40.800 0.074 0.000 0.955 433 D HN 0.443 nan 8.370 nan 0.000 0.465 434 E N -0.660 119.563 120.200 0.038 0.000 2.150 434 E HA -0.163 4.177 4.350 -0.016 0.000 0.193 434 E C 1.829 178.431 176.600 0.003 0.000 0.985 434 E CA 0.490 56.917 56.400 0.045 0.000 0.814 434 E CB -0.036 29.660 29.700 -0.007 0.000 0.752 434 E HN 0.387 nan 8.360 nan 0.000 0.466 435 Y N -0.170 120.124 120.300 -0.011 0.000 2.181 435 Y HA -0.221 4.319 4.550 -0.017 0.000 0.288 435 Y C 2.193 178.123 175.900 0.049 0.000 1.146 435 Y CA 1.887 59.973 58.100 -0.024 0.000 1.164 435 Y CB -0.067 38.345 38.460 -0.080 0.000 0.982 435 Y HN 0.264 nan 8.280 nan 0.000 0.515 436 H N -1.715 117.496 119.070 0.234 0.000 2.389 436 H HA -0.087 4.460 4.556 -0.016 0.000 0.299 436 H C 2.287 177.672 175.328 0.095 0.000 1.081 436 H CA 0.443 56.572 56.048 0.136 0.000 1.345 436 H CB -0.028 29.794 29.762 0.100 0.000 1.393 436 H HN 0.371 nan 8.280 nan 0.000 0.520 437 A N 1.157 124.115 122.820 0.230 0.000 1.972 437 A HA -0.097 4.213 4.320 -0.016 0.000 0.219 437 A C 2.436 180.115 177.584 0.160 0.000 1.169 437 A CA 1.248 53.413 52.037 0.213 0.000 0.635 437 A CB -0.731 18.422 19.000 0.255 0.000 0.810 437 A HN 0.467 nan 8.150 nan 0.000 0.446 438 A N -0.300 122.480 122.820 -0.068 0.000 2.172 438 A HA 0.019 4.329 4.320 -0.016 0.000 0.216 438 A C 2.134 179.810 177.584 0.152 0.000 1.154 438 A CA 1.922 53.742 52.037 -0.362 0.000 0.701 438 A CB -1.018 17.761 19.000 -0.369 0.000 0.789 438 A HN 0.754 nan 8.150 nan 0.000 0.465 439 T N -2.892 111.751 114.554 0.149 0.000 3.129 439 T HA 0.221 4.561 4.350 -0.016 0.000 0.251 439 T C 0.738 175.536 174.700 0.164 0.000 1.117 439 T CA -0.187 61.993 62.100 0.134 0.000 1.034 439 T CB -0.116 68.781 68.868 0.049 0.000 0.968 439 T HN 0.418 nan 8.240 nan 0.000 0.526 440 R N 1.265 121.896 120.500 0.219 0.000 2.532 440 R HA 0.413 4.743 4.340 -0.016 0.000 0.295 440 R C -2.117 174.368 176.300 0.307 0.000 0.968 440 R CA -2.453 53.768 56.100 0.202 0.000 0.916 440 R CB 1.231 31.618 30.300 0.145 0.000 1.124 440 R HN -0.074 nan 8.270 nan 0.000 0.463 441 P HA -0.207 nan 4.420 nan 0.000 0.217 441 P C 0.320 177.757 177.300 0.228 0.000 1.148 441 P CA 1.326 64.590 63.100 0.273 0.000 0.828 441 P CB 0.118 31.922 31.700 0.173 0.000 0.783 442 D N -2.231 118.257 120.400 0.146 0.000 2.352 442 D HA -0.173 4.457 4.640 -0.016 0.000 0.232 442 D C 1.553 177.873 176.300 0.033 0.000 1.055 442 D CA -0.016 54.027 54.000 0.071 0.000 0.891 442 D CB -1.294 39.524 40.800 0.030 0.000 0.897 442 D HN 0.189 nan 8.370 nan 0.000 0.529 443 Y N 1.144 121.377 120.300 -0.112 0.000 2.207 443 Y HA -0.019 4.521 4.550 -0.017 0.000 0.287 443 Y C 0.549 176.240 175.900 -0.348 0.000 1.156 443 Y CA 0.879 58.782 58.100 -0.328 0.000 1.182 443 Y CB 0.178 38.205 38.460 -0.722 0.000 0.979 443 Y HN -0.069 nan 8.280 nan 0.000 0.521 444 I N 1.008 121.463 120.570 -0.191 0.000 2.321 444 I HA 0.080 4.240 4.170 -0.016 0.000 0.291 444 I C 1.328 177.459 176.117 0.023 0.000 0.998 444 I CA 0.063 61.316 61.300 -0.078 0.000 1.227 444 I CB 1.044 39.108 38.000 0.107 0.000 1.368 444 I HN 0.156 nan 8.210 nan 0.000 0.466 445 S N 4.049 119.728 115.700 -0.034 0.000 2.660 445 S HA 0.004 4.464 4.470 -0.016 0.000 0.228 445 S C 0.041 174.464 174.600 -0.296 0.000 0.966 445 S CA -0.270 57.819 58.200 -0.185 0.000 0.940 445 S CB -0.220 62.799 63.200 -0.301 0.000 0.773 445 S HN 0.564 nan 8.310 nan 0.000 0.535 446 W N 0.000 121.299 121.300 -0.001 0.000 2.388 446 W HA 0.000 4.650 4.660 -0.017 0.000 0.303 446 W CA 0.000 57.356 57.345 0.018 0.000 1.226 446 W CB 0.000 29.471 29.460 0.018 0.000 1.126 446 W HN 0.000 nan 8.180 nan 0.000 0.535