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 1gt6_1_A DATA FIRST_RESID 1 DATA SEQUENCE EVSQDLFNQF NLFAQYSAAA YcGKNNDAPA GTNITcTGNA cPEVEKADAT DATA SEQUENCE FLYSFEDSGV GDVTGFLALD NTNKLIVLSF RGSRSIENWI GNLNFDLKEI DATA SEQUENCE NDICSGCRGH DGFTSSWRSV ADTLRQKVED AVREHPDYRV VFTGHALGGA DATA SEQUENCE LATVAGADLR GNGYDIDVFS YGAPRVGNRA FAEFLTVQTG GTLYRITHTN DATA SEQUENCE DIVPRLPPRE FGYSHSSPEY WIKSGTLVPV TRNDIVKIEG IDATGGNNQP DATA SEQUENCE NIPDIPAHLW YFGLIGTcL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.691 176.600 0.151 0.000 1.382 1 E CA 0.000 56.467 56.400 0.111 0.000 0.976 1 E CB 0.000 29.741 29.700 0.068 0.000 0.812 2 V N 0.963 120.973 119.914 0.161 0.000 3.103 2 V HA 0.813 4.935 4.120 0.003 0.000 0.318 2 V C 0.352 176.489 176.094 0.071 0.000 1.114 2 V CA -0.243 62.149 62.300 0.154 0.000 1.020 2 V CB 1.441 33.380 31.823 0.193 0.000 1.085 2 V HN 0.767 nan 8.190 nan 0.000 0.446 3 S N 0.271 115.991 115.700 0.034 0.000 2.600 3 S HA 0.166 4.638 4.470 0.003 0.000 0.265 3 S C 0.851 175.448 174.600 -0.004 0.000 1.325 3 S CA 0.544 58.746 58.200 0.003 0.000 1.002 3 S CB 1.025 64.222 63.200 -0.005 0.000 0.921 3 S HN 0.934 nan 8.310 nan 0.000 0.554 4 Q N 0.678 120.471 119.800 -0.012 0.000 2.124 4 Q HA -0.112 4.230 4.340 0.003 0.000 0.202 4 Q C 1.546 177.563 176.000 0.029 0.000 0.977 4 Q CA 2.206 58.016 55.803 0.012 0.000 0.850 4 Q CB -0.718 28.004 28.738 -0.025 0.000 0.901 4 Q HN 0.934 nan 8.270 nan 0.000 0.429 5 D N -0.846 119.535 120.400 -0.031 0.000 2.103 5 D HA -0.187 4.455 4.640 0.003 0.000 0.190 5 D C 1.634 177.834 176.300 -0.165 0.000 0.997 5 D CA 1.170 55.128 54.000 -0.071 0.000 0.833 5 D CB -0.311 40.455 40.800 -0.057 0.000 0.961 5 D HN 0.298 nan 8.370 nan 0.000 0.447 6 L N -0.210 120.858 121.223 -0.258 0.000 2.042 6 L HA -0.051 4.290 4.340 0.003 0.000 0.210 6 L C 2.322 178.721 176.870 -0.785 0.000 1.076 6 L CA 1.446 55.898 54.840 -0.646 0.000 0.749 6 L CB -1.221 40.419 42.059 -0.698 0.000 0.893 6 L HN 0.185 nan 8.230 nan 0.000 0.432 7 F N 0.282 119.954 119.950 -0.462 0.000 2.126 7 F HA -0.292 4.237 4.527 0.003 0.000 0.299 7 F C 2.329 178.010 175.800 -0.198 0.000 1.096 7 F CA 1.836 59.717 58.000 -0.199 0.000 1.255 7 F CB -0.294 38.683 39.000 -0.038 0.000 0.997 7 F HN 0.224 nan 8.300 nan 0.000 0.479 8 N N 0.426 119.064 118.700 -0.104 0.000 2.120 8 N HA -0.174 4.568 4.740 0.003 0.000 0.188 8 N C 1.852 177.122 175.510 -0.400 0.000 1.024 8 N CA 1.584 54.495 53.050 -0.232 0.000 0.852 8 N CB -0.575 37.852 38.487 -0.101 0.000 1.003 8 N HN 0.533 nan 8.380 nan 0.000 0.424 9 Q N -0.513 119.078 119.800 -0.349 0.000 2.084 9 Q HA -0.073 4.269 4.340 0.003 0.000 0.202 9 Q C 1.665 177.491 176.000 -0.290 0.000 0.978 9 Q CA 0.902 56.484 55.803 -0.368 0.000 0.844 9 Q CB -0.165 28.484 28.738 -0.147 0.000 0.898 9 Q HN 0.287 nan 8.270 nan 0.000 0.426 10 F N 1.449 121.190 119.950 -0.349 0.000 2.095 10 F HA -0.218 4.310 4.527 0.002 0.000 0.298 10 F C 2.178 177.520 175.800 -0.764 0.000 1.104 10 F CA 0.865 58.720 58.000 -0.243 0.000 1.232 10 F CB -1.219 37.744 39.000 -0.061 0.000 0.987 10 F HN 0.263 nan 8.300 nan 0.000 0.475 11 N N 0.681 118.725 118.700 -1.093 0.000 2.084 11 N HA -0.192 4.550 4.740 0.003 0.000 0.190 11 N C 2.083 177.120 175.510 -0.788 0.000 1.030 11 N CA 1.046 53.278 53.050 -1.364 0.000 0.849 11 N CB -0.244 37.558 38.487 -1.142 0.000 1.012 11 N HN 0.205 nan 8.380 nan 0.000 0.423 12 L N 0.639 121.451 121.223 -0.685 0.000 1.989 12 L HA -0.087 4.255 4.340 0.003 0.000 0.211 12 L C 1.864 178.390 176.870 -0.573 0.000 1.071 12 L CA 1.720 56.158 54.840 -0.669 0.000 0.749 12 L CB -0.874 40.681 42.059 -0.839 0.000 0.890 12 L HN 0.159 nan 8.230 nan 0.000 0.431 13 F N -0.800 118.993 119.950 -0.263 0.000 2.407 13 F HA -0.008 4.520 4.527 0.002 0.000 0.299 13 F C 2.395 178.016 175.800 -0.299 0.000 1.097 13 F CA 0.513 58.432 58.000 -0.135 0.000 1.422 13 F CB -0.711 38.126 39.000 -0.272 0.000 1.067 13 F HN 0.187 nan 8.300 nan 0.000 0.539 14 A N 0.125 122.631 122.820 -0.524 0.000 1.933 14 A HA -0.235 4.086 4.320 0.003 0.000 0.218 14 A C 2.138 179.420 177.584 -0.502 0.000 1.175 14 A CA 1.618 53.060 52.037 -0.992 0.000 0.628 14 A CB -0.630 17.945 19.000 -0.708 0.000 0.814 14 A HN 0.430 nan 8.150 nan 0.000 0.444 15 Q N -2.035 117.533 119.800 -0.386 0.000 2.123 15 Q HA -0.127 4.214 4.340 0.003 0.000 0.199 15 Q C 1.874 177.757 176.000 -0.196 0.000 0.966 15 Q CA 1.400 57.017 55.803 -0.309 0.000 0.845 15 Q CB -0.256 28.258 28.738 -0.374 0.000 0.907 15 Q HN 0.802 nan 8.270 nan 0.000 0.439 16 Y N 0.655 120.900 120.300 -0.091 0.000 2.224 16 Y HA -0.202 4.349 4.550 0.002 0.000 0.289 16 Y C 2.665 178.588 175.900 0.039 0.000 1.146 16 Y CA 1.279 59.427 58.100 0.079 0.000 1.182 16 Y CB -0.148 38.415 38.460 0.171 0.000 0.983 16 Y HN 0.024 nan 8.280 nan 0.000 0.524 17 S N -0.295 115.464 115.700 0.099 0.000 2.353 17 S HA -0.260 4.212 4.470 0.003 0.000 0.222 17 S C 2.347 176.994 174.600 0.079 0.000 1.035 17 S CA 1.192 59.413 58.200 0.035 0.000 1.025 17 S CB -0.743 62.418 63.200 -0.066 0.000 0.902 17 S HN 0.527 nan 8.310 nan 0.000 0.440 18 A N 1.413 124.233 122.820 -0.000 0.000 1.933 18 A HA 0.107 4.429 4.320 0.003 0.000 0.218 18 A C 2.305 179.986 177.584 0.163 0.000 1.175 18 A CA 1.663 53.732 52.037 0.052 0.000 0.628 18 A CB -1.000 17.927 19.000 -0.121 0.000 0.814 18 A HN 0.526 nan 8.150 nan 0.000 0.444 19 A N -0.257 122.642 122.820 0.133 0.000 2.070 19 A HA 0.177 4.499 4.320 0.003 0.000 0.220 19 A C 2.312 180.108 177.584 0.353 0.000 1.159 19 A CA 1.753 53.914 52.037 0.207 0.000 0.656 19 A CB -0.744 18.375 19.000 0.199 0.000 0.800 19 A HN 1.054 nan 8.150 nan 0.000 0.453 20 A N -1.818 121.163 122.820 0.269 0.000 2.121 20 A HA 0.029 4.351 4.320 0.003 0.000 0.218 20 A C 1.869 179.447 177.584 -0.010 0.000 1.154 20 A CA 1.122 53.199 52.037 0.067 0.000 0.679 20 A CB -0.621 18.210 19.000 -0.282 0.000 0.795 20 A HN 0.610 nan 8.150 nan 0.000 0.458 21 Y N -0.670 119.664 120.300 0.057 0.000 2.420 21 Y HA -0.009 4.543 4.550 0.003 0.000 0.292 21 Y C 1.315 177.242 175.900 0.045 0.000 1.119 21 Y CA -0.253 57.874 58.100 0.044 0.000 1.229 21 Y CB -0.463 38.020 38.460 0.040 0.000 1.026 21 Y HN 0.191 nan 8.280 nan 0.000 0.554 22 c N 1.832 120.555 118.600 0.204 0.000 2.601 22 c HA 0.043 4.615 4.570 0.003 0.000 0.405 22 c C 2.300 176.441 174.090 0.086 0.000 1.441 22 c CA 0.164 56.568 56.329 0.126 0.000 1.555 22 c CB -0.387 42.183 42.510 0.100 0.000 2.450 22 c HN 0.790 nan 8.230 nan 0.000 0.614 23 G N 4.058 112.895 108.800 0.063 0.000 2.513 23 G HA2 -0.242 3.719 3.960 0.003 0.000 0.219 23 G HA3 -0.242 3.719 3.960 0.003 0.000 0.219 23 G C 1.673 176.568 174.900 -0.009 0.000 1.160 23 G CA 0.640 45.756 45.100 0.026 0.000 0.767 23 G HN 0.826 nan 8.290 nan 0.000 0.571 24 K N 0.739 121.134 120.400 -0.008 0.000 2.281 24 K HA -0.065 4.256 4.320 0.003 0.000 0.203 24 K C 1.206 177.750 176.600 -0.093 0.000 1.046 24 K CA 0.842 57.101 56.287 -0.046 0.000 0.938 24 K CB -0.312 32.175 32.500 -0.021 0.000 0.737 24 K HN 0.235 nan 8.250 nan 0.000 0.458 25 N N 1.282 119.978 118.700 -0.007 0.000 2.370 25 N HA 0.010 4.752 4.740 0.003 0.000 0.198 25 N C 0.074 175.570 175.510 -0.024 0.000 1.156 25 N CA 0.264 53.343 53.050 0.050 0.000 0.839 25 N CB 0.120 38.769 38.487 0.268 0.000 0.989 25 N HN 0.422 nan 8.380 nan 0.000 0.468 26 N N 0.150 118.776 118.700 -0.125 0.000 2.184 26 N HA 0.011 4.752 4.740 0.003 0.000 0.206 26 N C -0.572 174.808 175.510 -0.217 0.000 1.151 26 N CA 0.010 52.956 53.050 -0.174 0.000 0.878 26 N CB 0.643 39.049 38.487 -0.134 0.000 1.014 26 N HN 0.121 nan 8.380 nan 0.000 0.512 27 D N -0.427 119.816 120.400 -0.262 0.000 2.848 27 D HA 0.122 4.764 4.640 0.003 0.000 0.303 27 D C -0.321 175.807 176.300 -0.287 0.000 1.665 27 D CA -0.431 53.431 54.000 -0.228 0.000 0.807 27 D CB -0.666 40.056 40.800 -0.131 0.000 1.288 27 D HN 0.035 nan 8.370 nan 0.000 0.441 28 A N 0.997 123.513 122.820 -0.506 0.000 2.351 28 A HA 0.636 4.957 4.320 0.003 0.000 0.257 28 A C -2.323 175.023 177.584 -0.397 0.000 1.087 28 A CA -0.922 50.779 52.037 -0.561 0.000 0.798 28 A CB 0.012 18.333 19.000 -1.131 0.000 1.033 28 A HN 0.097 nan 8.150 nan 0.000 0.488 29 P HA 0.361 nan 4.420 nan 0.000 0.272 29 P C -0.336 176.954 177.300 -0.018 0.000 1.223 29 P CA -0.041 63.008 63.100 -0.083 0.000 0.784 29 P CB 0.648 32.325 31.700 -0.039 0.000 0.923 30 A N 1.724 124.576 122.820 0.053 0.000 2.440 30 A HA 0.482 4.804 4.320 0.003 0.000 0.251 30 A C 1.395 179.051 177.584 0.119 0.000 1.089 30 A CA 0.643 52.758 52.037 0.129 0.000 0.779 30 A CB -1.153 17.929 19.000 0.137 0.000 1.022 30 A HN 0.857 nan 8.150 nan 0.000 0.492 31 G N 0.916 109.806 108.800 0.150 0.000 2.194 31 G HA2 -0.157 3.805 3.960 0.003 0.000 0.236 31 G HA3 -0.157 3.805 3.960 0.003 0.000 0.236 31 G C 0.673 175.635 174.900 0.103 0.000 0.987 31 G CA 0.866 46.029 45.100 0.105 0.000 0.635 31 G HN 1.980 nan 8.290 nan 0.000 0.520 32 T N 0.816 115.466 114.554 0.162 0.000 2.910 32 T HA 0.501 4.853 4.350 0.003 0.000 0.293 32 T C 0.521 175.309 174.700 0.147 0.000 1.015 32 T CA -0.014 62.178 62.100 0.154 0.000 1.094 32 T CB 0.545 69.507 68.868 0.157 0.000 0.968 32 T HN 0.208 nan 8.240 nan 0.000 0.521 33 N N 3.672 122.402 118.700 0.050 0.000 2.492 33 N HA 0.179 4.920 4.740 0.003 0.000 0.262 33 N C 0.276 175.733 175.510 -0.087 0.000 1.202 33 N CA -0.340 52.684 53.050 -0.043 0.000 0.926 33 N CB 0.313 38.774 38.487 -0.043 0.000 1.078 33 N HN 0.727 nan 8.380 nan 0.000 0.454 34 I N -0.987 119.400 120.570 -0.305 0.000 2.416 34 I HA 0.328 4.500 4.170 0.003 0.000 0.288 34 I C 0.483 176.458 176.117 -0.236 0.000 1.051 34 I CA -0.438 60.594 61.300 -0.447 0.000 1.375 34 I CB 0.415 37.895 38.000 -0.866 0.000 1.407 34 I HN 0.374 nan 8.210 nan 0.000 0.516 35 T N 3.012 117.488 114.554 -0.130 0.000 2.864 35 T HA 0.728 5.080 4.350 0.003 0.000 0.289 35 T C -0.429 174.224 174.700 -0.079 0.000 1.082 35 T CA -0.602 61.436 62.100 -0.104 0.000 1.009 35 T CB 1.752 70.585 68.868 -0.058 0.000 1.234 35 T HN 0.796 nan 8.240 nan 0.000 0.526 36 c N 0.967 119.524 118.600 -0.072 0.000 3.154 36 c HA 0.897 5.469 4.570 0.003 0.000 0.312 36 c C 0.211 174.280 174.090 -0.034 0.000 1.349 36 c CA -0.769 55.534 56.329 -0.043 0.000 1.518 36 c CB 1.768 44.242 42.510 -0.060 0.000 1.934 36 c HN 1.179 nan 8.230 nan 0.000 0.462 37 T N -0.478 114.065 114.554 -0.018 0.000 2.771 37 T HA 0.703 5.055 4.350 0.003 0.000 0.281 37 T C 0.407 175.094 174.700 -0.021 0.000 0.982 37 T CA 0.642 62.733 62.100 -0.016 0.000 0.978 37 T CB 1.145 70.011 68.868 -0.004 0.000 0.930 37 T HN 2.148 nan 8.240 nan 0.000 0.447 38 G N 4.128 112.914 108.800 -0.025 0.000 2.964 38 G HA2 -0.181 3.781 3.960 0.003 0.000 0.229 38 G HA3 -0.181 3.781 3.960 0.003 0.000 0.229 38 G C -0.189 174.689 174.900 -0.036 0.000 1.395 38 G CA -0.032 45.053 45.100 -0.024 0.000 1.060 38 G HN 1.105 nan 8.290 nan 0.000 0.568 39 N N 0.916 119.589 118.700 -0.045 0.000 2.307 39 N HA 0.569 5.310 4.740 0.003 0.000 0.248 39 N C 1.229 176.684 175.510 -0.091 0.000 1.322 39 N CA 1.330 54.344 53.050 -0.059 0.000 0.861 39 N CB 0.363 38.829 38.487 -0.035 0.000 1.303 39 N HN 1.027 nan 8.380 nan 0.000 0.498 40 A N 0.500 123.265 122.820 -0.092 0.000 1.877 40 A HA -0.031 4.291 4.320 0.003 0.000 0.216 40 A C 1.241 178.729 177.584 -0.159 0.000 1.186 40 A CA 1.490 53.457 52.037 -0.118 0.000 0.620 40 A CB -0.401 18.550 19.000 -0.081 0.000 0.822 40 A HN 0.755 nan 8.150 nan 0.000 0.443 41 c N -4.216 114.286 118.600 -0.162 0.000 3.327 41 c HA 0.509 5.080 4.570 0.003 0.000 0.192 41 c C -1.451 172.504 174.090 -0.225 0.000 1.603 41 c CA -1.041 55.153 56.329 -0.225 0.000 1.222 41 c CB 0.390 42.748 42.510 -0.254 0.000 1.981 41 c HN 0.343 nan 8.230 nan 0.000 0.563 42 P HA -0.127 nan 4.420 nan 0.000 0.218 42 P C 1.412 178.596 177.300 -0.193 0.000 1.149 42 P CA 1.818 64.820 63.100 -0.164 0.000 0.817 42 P CB 0.295 31.917 31.700 -0.129 0.000 0.785 43 E N -0.260 119.797 120.200 -0.239 0.000 2.208 43 E HA -0.044 4.307 4.350 0.003 0.000 0.193 43 E C 2.155 178.570 176.600 -0.309 0.000 0.988 43 E CA 0.555 56.800 56.400 -0.258 0.000 0.828 43 E CB -0.701 28.823 29.700 -0.294 0.000 0.763 43 E HN 0.165 nan 8.360 nan 0.000 0.478 44 V N 1.462 121.138 119.914 -0.397 0.000 2.323 44 V HA -0.198 3.923 4.120 0.003 0.000 0.244 44 V C 2.002 177.914 176.094 -0.305 0.000 1.041 44 V CA 1.567 63.573 62.300 -0.489 0.000 1.025 44 V CB -0.434 30.968 31.823 -0.703 0.000 0.656 44 V HN 0.226 nan 8.190 nan 0.000 0.451 45 E N -0.162 119.891 120.200 -0.245 0.000 2.333 45 E HA -0.201 4.151 4.350 0.003 0.000 0.198 45 E C 2.145 178.660 176.600 -0.142 0.000 1.007 45 E CA 0.532 56.827 56.400 -0.175 0.000 0.845 45 E CB -0.114 29.501 29.700 -0.142 0.000 0.766 45 E HN 0.456 nan 8.360 nan 0.000 0.507 46 K N 1.053 121.363 120.400 -0.150 0.000 2.015 46 K HA -0.179 4.143 4.320 0.003 0.000 0.220 46 K C 1.280 177.817 176.600 -0.104 0.000 1.055 46 K CA 1.172 57.386 56.287 -0.121 0.000 0.951 46 K CB -0.522 31.898 32.500 -0.133 0.000 0.725 46 K HN 0.109 nan 8.250 nan 0.000 0.449 47 A N 1.223 123.975 122.820 -0.113 0.000 2.433 47 A HA -0.008 4.314 4.320 0.003 0.000 0.250 47 A C 0.472 178.004 177.584 -0.086 0.000 1.113 47 A CA 0.742 52.726 52.037 -0.089 0.000 0.794 47 A CB -0.075 18.877 19.000 -0.080 0.000 1.067 47 A HN 0.531 nan 8.150 nan 0.000 0.510 48 D N -3.511 116.849 120.400 -0.067 0.000 2.839 48 D HA -0.111 4.530 4.640 0.003 0.000 0.194 48 D C -0.123 176.147 176.300 -0.050 0.000 0.988 48 D CA 1.719 55.689 54.000 -0.049 0.000 1.009 48 D CB -1.499 39.270 40.800 -0.052 0.000 1.067 48 D HN 1.203 nan 8.370 nan 0.000 0.444 49 A N -0.102 122.672 122.820 -0.077 0.000 2.355 49 A HA 0.779 5.100 4.320 0.003 0.000 0.317 49 A C 0.302 177.793 177.584 -0.154 0.000 1.094 49 A CA 0.391 52.377 52.037 -0.086 0.000 0.764 49 A CB 1.540 20.495 19.000 -0.075 0.000 1.230 49 A HN 0.314 nan 8.150 nan 0.000 0.448 50 T N -1.222 113.242 114.554 -0.150 0.000 2.896 50 T HA 0.704 5.055 4.350 0.003 0.000 0.297 50 T C -0.652 173.929 174.700 -0.198 0.000 1.108 50 T CA -0.579 61.428 62.100 -0.155 0.000 1.004 50 T CB 0.748 69.604 68.868 -0.018 0.000 1.159 50 T HN 0.256 nan 8.240 nan 0.000 0.499 51 F N 1.252 121.176 119.950 -0.045 0.000 2.456 51 F HA 0.393 4.922 4.527 0.003 0.000 0.358 51 F C 1.369 177.205 175.800 0.060 0.000 1.095 51 F CA -0.793 57.198 58.000 -0.016 0.000 1.216 51 F CB 0.559 39.531 39.000 -0.047 0.000 1.125 51 F HN 0.447 nan 8.300 nan 0.000 0.549 52 L N 2.670 124.067 121.223 0.292 0.000 2.253 52 L HA 0.071 4.413 4.340 0.003 0.000 0.205 52 L C -0.767 176.322 176.870 0.365 0.000 1.078 52 L CA 0.364 55.360 54.840 0.260 0.000 0.805 52 L CB 0.223 42.410 42.059 0.213 0.000 0.963 52 L HN 0.565 nan 8.230 nan 0.000 0.459 53 Y N -0.732 119.729 120.300 0.269 0.000 2.333 53 Y HA 0.362 4.912 4.550 0.001 0.000 0.319 53 Y C -0.789 175.335 175.900 0.372 0.000 1.200 53 Y CA -1.073 57.180 58.100 0.255 0.000 1.084 53 Y CB 1.543 40.123 38.460 0.199 0.000 1.268 53 Y HN -0.264 nan 8.280 nan 0.000 0.422 54 S N 6.041 121.612 115.700 -0.215 0.000 2.549 54 S HA 0.902 5.374 4.470 0.003 0.000 0.297 54 S C -1.360 172.985 174.600 -0.425 0.000 1.115 54 S CA -0.296 57.754 58.200 -0.251 0.000 1.059 54 S CB 0.432 63.380 63.200 -0.419 0.000 1.046 54 S HN 0.618 nan 8.310 nan 0.000 0.506 55 F N 0.865 120.599 119.950 -0.361 0.000 2.665 55 F HA 0.771 5.299 4.527 0.001 0.000 0.308 55 F C -1.056 174.675 175.800 -0.115 0.000 1.112 55 F CA -0.939 56.882 58.000 -0.298 0.000 0.972 55 F CB 1.063 39.892 39.000 -0.285 0.000 1.295 55 F HN 0.610 nan 8.300 nan 0.000 0.440 56 E N 0.651 120.901 120.200 0.083 0.000 2.352 56 E HA 0.401 4.753 4.350 0.003 0.000 0.280 56 E C -1.344 175.321 176.600 0.109 0.000 0.930 56 E CA -1.010 55.418 56.400 0.048 0.000 0.765 56 E CB 1.907 31.596 29.700 -0.019 0.000 1.219 56 E HN 0.764 nan 8.360 nan 0.000 0.434 57 D N 0.773 121.238 120.400 0.109 0.000 2.723 57 D HA -0.152 4.489 4.640 0.003 0.000 0.236 57 D C -1.161 175.208 176.300 0.116 0.000 1.138 57 D CA 1.223 55.283 54.000 0.101 0.000 0.676 57 D CB -0.966 39.877 40.800 0.070 0.000 1.069 57 D HN 0.420 nan 8.370 nan 0.000 0.430 58 S N -0.681 115.118 115.700 0.166 0.000 2.586 58 S HA 0.684 5.155 4.470 0.003 0.000 0.274 58 S C 1.249 175.906 174.600 0.096 0.000 1.281 58 S CA -0.207 58.075 58.200 0.136 0.000 1.035 58 S CB 1.409 64.709 63.200 0.167 0.000 0.962 58 S HN 0.818 nan 8.310 nan 0.000 0.512 59 G N 1.244 110.075 108.800 0.052 0.000 2.602 59 G HA2 -0.250 3.712 3.960 0.003 0.000 0.306 59 G HA3 -0.250 3.712 3.960 0.003 0.000 0.306 59 G C 0.091 175.018 174.900 0.045 0.000 1.301 59 G CA 0.194 45.311 45.100 0.029 0.000 0.974 59 G HN 1.663 nan 8.290 nan 0.000 0.547 60 V N -2.287 117.653 119.914 0.042 0.000 2.481 60 V HA 0.765 4.887 4.120 0.003 0.000 0.286 60 V C 1.395 177.535 176.094 0.077 0.000 1.042 60 V CA 0.616 62.947 62.300 0.052 0.000 0.928 60 V CB 0.573 32.419 31.823 0.038 0.000 0.986 60 V HN 2.972 nan 8.190 nan 0.000 0.462 61 G N 2.634 111.481 108.800 0.079 0.000 2.132 61 G HA2 -0.218 3.744 3.960 0.003 0.000 0.234 61 G HA3 -0.218 3.744 3.960 0.003 0.000 0.234 61 G C 0.214 175.168 174.900 0.091 0.000 0.989 61 G CA 0.592 45.747 45.100 0.092 0.000 0.676 61 G HN 2.063 nan 8.290 nan 0.000 0.522 62 D N -1.343 119.112 120.400 0.092 0.000 2.812 62 D HA -0.150 4.491 4.640 0.003 0.000 0.237 62 D C 0.550 176.922 176.300 0.120 0.000 1.162 62 D CA 1.019 55.076 54.000 0.096 0.000 0.740 62 D CB -1.313 39.536 40.800 0.082 0.000 1.000 62 D HN 1.117 nan 8.370 nan 0.000 0.416 63 V N 1.640 121.656 119.914 0.171 0.000 2.529 63 V HA 0.345 4.466 4.120 0.003 0.000 0.292 63 V C 1.192 177.498 176.094 0.354 0.000 1.028 63 V CA 0.665 63.130 62.300 0.275 0.000 1.074 63 V CB 1.330 33.346 31.823 0.322 0.000 0.958 63 V HN 0.448 nan 8.190 nan 0.000 0.481 64 T N 3.400 118.108 114.554 0.256 0.000 2.909 64 T HA 0.832 5.183 4.350 0.003 0.000 0.299 64 T C 0.249 174.697 174.700 -0.419 0.000 1.073 64 T CA 0.179 62.251 62.100 -0.048 0.000 0.999 64 T CB 1.990 70.811 68.868 -0.078 0.000 1.098 64 T HN 1.190 nan 8.240 nan 0.000 0.477 65 G N 1.468 109.589 108.800 -1.132 0.000 2.441 65 G HA2 0.483 4.445 3.960 0.003 0.000 0.222 65 G HA3 0.483 4.445 3.960 0.003 0.000 0.222 65 G C -2.244 171.905 174.900 -1.252 0.000 1.254 65 G CA -0.314 44.118 45.100 -1.114 0.000 0.959 65 G HN 1.066 nan 8.290 nan 0.000 0.474 66 F N -1.873 117.673 119.950 -0.673 0.000 2.713 66 F HA 0.856 5.384 4.527 0.002 0.000 0.311 66 F C -1.754 174.100 175.800 0.090 0.000 1.141 66 F CA -1.541 56.363 58.000 -0.161 0.000 0.939 66 F CB 1.523 40.610 39.000 0.144 0.000 1.325 66 F HN 0.778 nan 8.300 nan 0.000 0.453 67 L N 2.488 124.061 121.223 0.585 0.000 2.325 67 L HA 0.941 5.283 4.340 0.003 0.000 0.281 67 L C -0.827 176.283 176.870 0.399 0.000 1.004 67 L CA -0.699 54.377 54.840 0.392 0.000 0.823 67 L CB 0.971 43.239 42.059 0.349 0.000 1.236 67 L HN 1.111 nan 8.230 nan 0.000 0.415 68 A N 4.596 127.588 122.820 0.287 0.000 2.356 68 A HA 0.773 5.095 4.320 0.003 0.000 0.323 68 A C -1.586 176.036 177.584 0.063 0.000 1.119 68 A CA -0.606 51.498 52.037 0.111 0.000 0.790 68 A CB 1.404 20.450 19.000 0.077 0.000 1.273 68 A HN 0.713 nan 8.150 nan 0.000 0.452 69 L N 1.608 122.846 121.223 0.024 0.000 2.294 69 L HA 0.488 4.830 4.340 0.003 0.000 0.283 69 L C -0.991 175.900 176.870 0.035 0.000 1.015 69 L CA -0.101 54.760 54.840 0.035 0.000 0.831 69 L CB 1.262 43.310 42.059 -0.017 0.000 1.217 69 L HN 0.650 nan 8.230 nan 0.000 0.420 70 D N 3.120 123.553 120.400 0.055 0.000 2.454 70 D HA 0.205 4.847 4.640 0.003 0.000 0.225 70 D C 0.444 176.699 176.300 -0.075 0.000 1.081 70 D CA -0.086 53.922 54.000 0.013 0.000 0.864 70 D CB 0.738 41.563 40.800 0.042 0.000 1.040 70 D HN 0.660 nan 8.370 nan 0.000 0.517 71 N N 1.044 119.726 118.700 -0.031 0.000 2.396 71 N HA -0.085 4.657 4.740 0.003 0.000 0.180 71 N C 1.323 176.758 175.510 -0.125 0.000 1.028 71 N CA 0.889 53.913 53.050 -0.043 0.000 0.893 71 N CB 0.449 38.965 38.487 0.048 0.000 0.967 71 N HN 0.301 nan 8.380 nan 0.000 0.440 72 T N 0.353 114.843 114.554 -0.108 0.000 2.735 72 T HA -0.010 4.342 4.350 0.003 0.000 0.256 72 T C 1.351 175.966 174.700 -0.143 0.000 1.042 72 T CA 1.037 63.075 62.100 -0.104 0.000 1.147 72 T CB -0.287 68.530 68.868 -0.085 0.000 0.865 72 T HN 0.264 nan 8.240 nan 0.000 0.421 73 N N 0.675 119.285 118.700 -0.150 0.000 2.463 73 N HA 0.103 4.845 4.740 0.003 0.000 0.181 73 N C -0.380 174.990 175.510 -0.234 0.000 1.078 73 N CA 0.121 53.080 53.050 -0.152 0.000 0.902 73 N CB -0.063 38.360 38.487 -0.106 0.000 0.970 73 N HN 0.264 nan 8.380 nan 0.000 0.451 74 K N 0.395 120.530 120.400 -0.442 0.000 3.939 74 K HA -0.165 4.156 4.320 0.003 0.000 0.281 74 K C -1.279 174.977 176.600 -0.574 0.000 0.981 74 K CA 0.472 56.178 56.287 -0.968 0.000 0.833 74 K CB -1.635 30.424 32.500 -0.737 0.000 1.501 74 K HN 0.263 nan 8.250 nan 0.000 0.445 75 L N 1.136 122.170 121.223 -0.315 0.000 2.376 75 L HA 0.654 4.995 4.340 0.003 0.000 0.258 75 L C -0.041 176.912 176.870 0.138 0.000 1.013 75 L CA -1.198 53.641 54.840 -0.002 0.000 0.822 75 L CB 2.029 44.105 42.059 0.028 0.000 1.388 75 L HN 0.115 nan 8.230 nan 0.000 0.413 76 I N 2.121 122.777 120.570 0.143 0.000 2.411 76 I HA 0.363 4.535 4.170 0.003 0.000 0.284 76 I C -0.917 175.249 176.117 0.082 0.000 1.012 76 I CA -0.621 60.755 61.300 0.128 0.000 1.119 76 I CB 1.966 40.053 38.000 0.145 0.000 1.261 76 I HN 0.146 nan 8.210 nan 0.000 0.448 77 V N 6.886 126.805 119.914 0.007 0.000 2.384 77 V HA 0.346 4.467 4.120 0.003 0.000 0.287 77 V C -0.311 175.767 176.094 -0.028 0.000 1.020 77 V CA -0.710 61.547 62.300 -0.071 0.000 0.850 77 V CB 1.860 33.437 31.823 -0.410 0.000 0.987 77 V HN 0.401 nan 8.190 nan 0.000 0.436 78 L N 4.767 125.965 121.223 -0.041 0.000 2.255 78 L HA 0.615 4.956 4.340 0.003 0.000 0.289 78 L C 0.176 176.778 176.870 -0.447 0.000 1.046 78 L CA 0.557 55.215 54.840 -0.304 0.000 0.816 78 L CB 1.273 42.931 42.059 -0.667 0.000 1.197 78 L HN 0.675 nan 8.230 nan 0.000 0.427 79 S N 5.281 120.591 115.700 -0.650 0.000 2.530 79 S HA 0.639 5.110 4.470 0.003 0.000 0.322 79 S C -0.835 173.331 174.600 -0.723 0.000 1.085 79 S CA -0.426 57.378 58.200 -0.660 0.000 1.096 79 S CB 0.136 62.742 63.200 -0.991 0.000 0.988 79 S HN 0.384 nan 8.310 nan 0.000 0.466 80 F N 3.460 123.257 119.950 -0.255 0.000 2.421 80 F HA 0.509 5.037 4.527 0.003 0.000 0.337 80 F C 0.884 176.518 175.800 -0.277 0.000 1.105 80 F CA -0.877 57.002 58.000 -0.201 0.000 1.049 80 F CB 1.063 40.007 39.000 -0.093 0.000 1.139 80 F HN 0.439 nan 8.300 nan 0.000 0.479 81 R N 1.426 121.820 120.500 -0.176 0.000 2.594 81 R HA 0.431 4.773 4.340 0.003 0.000 0.272 81 R C 0.591 176.690 176.300 -0.335 0.000 1.074 81 R CA -0.096 55.740 56.100 -0.440 0.000 1.105 81 R CB 0.574 30.584 30.300 -0.483 0.000 1.008 81 R HN 0.893 nan 8.270 nan 0.000 0.472 82 G N 0.947 109.465 108.800 -0.471 0.000 2.494 82 G HA2 0.081 4.043 3.960 0.003 0.000 0.270 82 G HA3 0.081 4.043 3.960 0.003 0.000 0.270 82 G C -0.846 174.013 174.900 -0.068 0.000 1.423 82 G CA -0.655 44.370 45.100 -0.126 0.000 1.055 82 G HN 0.611 nan 8.290 nan 0.000 0.536 83 S N -0.956 114.740 115.700 -0.006 0.000 2.528 83 S HA 0.424 4.896 4.470 0.003 0.000 0.277 83 S C 0.746 175.458 174.600 0.187 0.000 1.297 83 S CA -0.164 57.969 58.200 -0.111 0.000 1.052 83 S CB 1.917 64.727 63.200 -0.649 0.000 0.917 83 S HN 0.577 nan 8.310 nan 0.000 0.492 84 R N 1.385 121.992 120.500 0.178 0.000 3.062 84 R HA 0.145 4.486 4.340 0.003 0.000 0.161 84 R C 0.537 177.006 176.300 0.281 0.000 0.778 84 R CA 0.594 56.866 56.100 0.287 0.000 1.168 84 R CB -0.214 30.238 30.300 0.253 0.000 1.618 84 R HN 0.700 nan 8.270 nan 0.000 0.566 85 S N -0.082 115.740 115.700 0.203 0.000 2.652 85 S HA 0.165 4.636 4.470 0.003 0.000 0.270 85 S C 1.453 176.218 174.600 0.275 0.000 1.243 85 S CA -0.465 57.854 58.200 0.198 0.000 0.999 85 S CB 0.889 64.167 63.200 0.131 0.000 0.973 85 S HN 0.298 nan 8.310 nan 0.000 0.544 86 I N 0.735 121.445 120.570 0.234 0.000 2.208 86 I HA -0.193 3.978 4.170 0.003 0.000 0.245 86 I C 2.311 178.565 176.117 0.229 0.000 1.097 86 I CA 1.832 63.280 61.300 0.247 0.000 1.363 86 I CB -0.321 37.773 38.000 0.157 0.000 1.051 86 I HN 0.868 nan 8.210 nan 0.000 0.413 87 E N 0.921 121.217 120.200 0.159 0.000 2.130 87 E HA -0.262 4.090 4.350 0.003 0.000 0.196 87 E C 1.791 178.465 176.600 0.124 0.000 0.998 87 E CA 2.078 58.555 56.400 0.128 0.000 0.806 87 E CB -0.229 29.529 29.700 0.098 0.000 0.738 87 E HN 0.647 nan 8.360 nan 0.000 0.459 88 N N -0.808 117.953 118.700 0.103 0.000 2.084 88 N HA -0.164 4.578 4.740 0.003 0.000 0.190 88 N C 1.479 176.980 175.510 -0.015 0.000 1.030 88 N CA 1.100 54.153 53.050 0.003 0.000 0.849 88 N CB -0.214 38.207 38.487 -0.109 0.000 1.012 88 N HN 0.215 nan 8.380 nan 0.000 0.423 89 W N 1.664 123.037 121.300 0.121 0.000 2.358 89 W HA 0.010 4.672 4.660 0.003 0.000 0.303 89 W C 2.047 178.636 176.519 0.118 0.000 1.208 89 W CA 0.368 57.787 57.345 0.123 0.000 1.274 89 W CB -0.273 29.250 29.460 0.105 0.000 1.138 89 W HN 0.014 nan 8.180 nan 0.000 0.515 90 I N 0.060 120.817 120.570 0.313 0.000 2.194 90 I HA -0.271 3.900 4.170 0.003 0.000 0.246 90 I C 2.565 178.778 176.117 0.161 0.000 1.093 90 I CA 1.722 63.143 61.300 0.201 0.000 1.355 90 I CB -1.220 36.865 38.000 0.141 0.000 1.046 90 I HN 0.118 nan 8.210 nan 0.000 0.413 91 G N 0.578 109.468 108.800 0.149 0.000 2.408 91 G HA2 -0.226 3.736 3.960 0.003 0.000 0.217 91 G HA3 -0.226 3.736 3.960 0.003 0.000 0.217 91 G C 1.370 176.394 174.900 0.207 0.000 1.150 91 G CA 0.454 45.640 45.100 0.143 0.000 0.776 91 G HN 0.310 nan 8.290 nan 0.000 0.542 92 N N 0.444 119.265 118.700 0.202 0.000 2.289 92 N HA -0.010 4.731 4.740 0.003 0.000 0.184 92 N C 2.001 177.736 175.510 0.375 0.000 1.016 92 N CA 0.501 53.700 53.050 0.247 0.000 0.872 92 N CB -0.182 38.367 38.487 0.104 0.000 0.973 92 N HN 0.307 nan 8.380 nan 0.000 0.433 93 L N -0.110 121.295 121.223 0.304 0.000 2.554 93 L HA 0.072 4.414 4.340 0.003 0.000 0.226 93 L C 0.751 177.578 176.870 -0.072 0.000 1.137 93 L CA 0.045 55.039 54.840 0.257 0.000 0.863 93 L CB -0.254 41.930 42.059 0.210 0.000 0.985 93 L HN 0.116 nan 8.230 nan 0.000 0.451 94 N N 0.778 119.434 118.700 -0.074 0.000 3.050 94 N HA -0.001 4.741 4.740 0.003 0.000 0.289 94 N C 0.660 175.857 175.510 -0.521 0.000 1.209 94 N CA -0.299 52.587 53.050 -0.273 0.000 1.154 94 N CB 0.117 38.522 38.487 -0.137 0.000 1.444 94 N HN 0.297 nan 8.380 nan 0.000 0.529 95 F N -0.067 119.681 119.950 -0.338 0.000 2.645 95 F HA 0.288 4.816 4.527 0.003 0.000 0.300 95 F C 0.328 176.022 175.800 -0.178 0.000 1.115 95 F CA -1.233 56.473 58.000 -0.489 0.000 1.355 95 F CB -0.230 38.702 39.000 -0.114 0.000 1.026 95 F HN 0.038 nan 8.300 nan 0.000 0.536 96 D N 1.897 122.222 120.400 -0.126 0.000 2.362 96 D HA 0.071 4.713 4.640 0.003 0.000 0.242 96 D C -0.220 176.074 176.300 -0.010 0.000 1.132 96 D CA -0.247 53.750 54.000 -0.004 0.000 0.907 96 D CB 1.713 42.453 40.800 -0.100 0.000 1.195 96 D HN 0.299 nan 8.370 nan 0.000 0.429 97 L N 1.163 122.383 121.223 -0.005 0.000 2.278 97 L HA 0.187 4.528 4.340 0.003 0.000 0.287 97 L C 0.853 177.674 176.870 -0.082 0.000 1.072 97 L CA -0.339 54.453 54.840 -0.080 0.000 0.819 97 L CB 0.486 42.454 42.059 -0.151 0.000 1.176 97 L HN 0.099 nan 8.230 nan 0.000 0.435 98 K N 2.726 123.076 120.400 -0.083 0.000 2.123 98 K HA 0.273 4.595 4.320 0.003 0.000 0.259 98 K C -0.291 176.252 176.600 -0.095 0.000 0.960 98 K CA -0.827 55.412 56.287 -0.079 0.000 0.872 98 K CB 1.964 34.424 32.500 -0.067 0.000 1.079 98 K HN 0.526 nan 8.250 nan 0.000 0.440 99 E N 1.653 121.800 120.200 -0.088 0.000 2.384 99 E HA 0.059 4.410 4.350 0.003 0.000 0.266 99 E C 0.297 176.829 176.600 -0.114 0.000 1.012 99 E CA 0.145 56.484 56.400 -0.101 0.000 0.901 99 E CB 0.048 29.700 29.700 -0.080 0.000 0.967 99 E HN 0.544 nan 8.360 nan 0.000 0.435 100 I N -0.411 120.064 120.570 -0.159 0.000 2.998 100 I HA 0.360 4.531 4.170 0.003 0.000 0.338 100 I C -0.103 175.911 176.117 -0.172 0.000 1.413 100 I CA -0.799 60.398 61.300 -0.171 0.000 0.880 100 I CB 0.266 38.110 38.000 -0.260 0.000 2.051 100 I HN 0.243 nan 8.210 nan 0.000 0.561 101 N N 2.822 121.445 118.700 -0.127 0.000 2.348 101 N HA -0.209 4.533 4.740 0.003 0.000 0.185 101 N C 1.478 176.925 175.510 -0.105 0.000 1.019 101 N CA 1.865 54.847 53.050 -0.113 0.000 0.880 101 N CB -0.078 38.360 38.487 -0.081 0.000 0.965 101 N HN 0.706 nan 8.380 nan 0.000 0.437 102 D N -0.120 120.227 120.400 -0.087 0.000 2.264 102 D HA -0.104 4.537 4.640 0.003 0.000 0.208 102 D C 1.761 178.019 176.300 -0.070 0.000 0.966 102 D CA 0.547 54.511 54.000 -0.061 0.000 0.864 102 D CB -0.087 40.692 40.800 -0.035 0.000 0.933 102 D HN 0.326 nan 8.370 nan 0.000 0.499 103 I N 0.371 120.871 120.570 -0.116 0.000 2.685 103 I HA 0.030 4.202 4.170 0.003 0.000 0.251 103 I C 0.773 176.709 176.117 -0.301 0.000 1.102 103 I CA 0.432 61.648 61.300 -0.140 0.000 1.442 103 I CB 0.441 38.365 38.000 -0.125 0.000 1.194 103 I HN 0.180 nan 8.210 nan 0.000 0.448 104 C N -1.126 117.959 119.300 -0.358 0.000 2.985 104 C HA 0.551 5.013 4.460 0.003 0.000 0.332 104 C C 0.081 174.927 174.990 -0.241 0.000 1.164 104 C CA -1.248 57.500 59.018 -0.450 0.000 1.347 104 C CB 0.685 27.870 27.740 -0.925 0.000 1.764 104 C HN 0.119 nan 8.230 nan 0.000 0.489 105 S N 1.207 116.809 115.700 -0.163 0.000 2.546 105 S HA 0.440 4.912 4.470 0.003 0.000 0.290 105 S C 1.401 175.958 174.600 -0.071 0.000 1.290 105 S CA 1.235 59.379 58.200 -0.093 0.000 1.069 105 S CB 0.302 63.469 63.200 -0.055 0.000 0.846 105 S HN 2.558 nan 8.310 nan 0.000 0.495 106 G N 1.728 110.490 108.800 -0.063 0.000 2.175 106 G HA2 -0.289 3.673 3.960 0.003 0.000 0.265 106 G HA3 -0.289 3.673 3.960 0.003 0.000 0.265 106 G C 0.295 175.163 174.900 -0.052 0.000 0.979 106 G CA 0.175 45.247 45.100 -0.047 0.000 0.663 106 G HN 0.781 nan 8.290 nan 0.000 0.533 107 C N 0.541 119.787 119.300 -0.090 0.000 2.466 107 C HA 0.816 5.278 4.460 0.003 0.000 0.379 107 C C 0.864 175.753 174.990 -0.167 0.000 1.251 107 C CA -0.636 58.318 59.018 -0.106 0.000 2.263 107 C CB 0.813 28.451 27.740 -0.170 0.000 2.511 107 C HN 0.548 nan 8.230 nan 0.000 0.573 108 R N 0.825 121.229 120.500 -0.161 0.000 2.744 108 R HA 0.720 5.062 4.340 0.003 0.000 0.279 108 R C -0.285 175.892 176.300 -0.205 0.000 0.977 108 R CA -0.327 55.666 56.100 -0.177 0.000 0.906 108 R CB 2.203 32.420 30.300 -0.138 0.000 1.197 108 R HN 0.921 nan 8.270 nan 0.000 0.463 109 G N -0.141 108.558 108.800 -0.170 0.000 2.642 109 G HA2 0.160 4.122 3.960 0.003 0.000 0.293 109 G HA3 0.160 4.122 3.960 0.003 0.000 0.293 109 G C -1.338 173.606 174.900 0.074 0.000 1.341 109 G CA -0.512 44.562 45.100 -0.043 0.000 0.916 109 G HN 0.573 nan 8.290 nan 0.000 0.474 110 H N 0.946 120.105 119.070 0.149 0.000 3.157 110 H HA -0.048 4.509 4.556 0.003 0.000 0.299 110 H C 1.043 176.342 175.328 -0.049 0.000 0.961 110 H CA 0.738 56.824 56.048 0.063 0.000 1.428 110 H CB 1.105 30.710 29.762 -0.262 0.000 1.459 110 H HN 0.626 nan 8.280 nan 0.000 0.566 111 D N 3.806 124.081 120.400 -0.207 0.000 2.116 111 D HA -0.131 4.510 4.640 0.003 0.000 0.193 111 D C 2.145 178.444 176.300 -0.000 0.000 0.998 111 D CA 1.889 55.823 54.000 -0.110 0.000 0.836 111 D CB -0.419 40.280 40.800 -0.169 0.000 0.951 111 D HN 0.832 nan 8.370 nan 0.000 0.449 112 G N -0.888 107.918 108.800 0.010 0.000 2.404 112 G HA2 -0.221 3.741 3.960 0.003 0.000 0.215 112 G HA3 -0.221 3.741 3.960 0.003 0.000 0.215 112 G C 1.462 176.544 174.900 0.303 0.000 1.174 112 G CA 0.684 45.883 45.100 0.165 0.000 0.780 112 G HN 0.230 nan 8.290 nan 0.000 0.537 113 F N 2.141 122.324 119.950 0.388 0.000 2.134 113 F HA -0.079 4.449 4.527 0.002 0.000 0.299 113 F C 3.152 179.044 175.800 0.153 0.000 1.097 113 F CA 1.389 59.469 58.000 0.134 0.000 1.264 113 F CB -1.447 37.575 39.000 0.037 0.000 1.001 113 F HN 0.255 nan 8.300 nan 0.000 0.479 114 T N -3.134 111.622 114.554 0.337 0.000 2.812 114 T HA -0.111 4.241 4.350 0.003 0.000 0.264 114 T C 2.140 176.952 174.700 0.187 0.000 1.042 114 T CA 1.397 63.643 62.100 0.243 0.000 1.140 114 T CB -0.868 68.082 68.868 0.137 0.000 0.870 114 T HN 0.136 nan 8.240 nan 0.000 0.445 115 S N 1.733 117.515 115.700 0.135 0.000 2.368 115 S HA -0.081 4.390 4.470 0.003 0.000 0.225 115 S C 2.497 177.152 174.600 0.092 0.000 1.030 115 S CA 1.255 59.504 58.200 0.081 0.000 0.999 115 S CB -0.583 62.649 63.200 0.054 0.000 0.844 115 S HN 0.588 nan 8.310 nan 0.000 0.459 116 S N 0.568 116.358 115.700 0.149 0.000 2.348 116 S HA -0.113 4.359 4.470 0.003 0.000 0.221 116 S C 1.392 176.081 174.600 0.148 0.000 1.033 116 S CA 1.016 59.300 58.200 0.141 0.000 1.010 116 S CB -0.483 62.818 63.200 0.168 0.000 0.891 116 S HN 0.768 nan 8.310 nan 0.000 0.442 117 W N 3.047 124.354 121.300 0.012 0.000 2.338 117 W HA -0.152 4.509 4.660 0.003 0.000 0.304 117 W C 2.323 178.855 176.519 0.022 0.000 1.212 117 W CA 1.349 58.689 57.345 -0.008 0.000 1.264 117 W CB -0.304 29.145 29.460 -0.019 0.000 1.142 117 W HN 0.197 nan 8.180 nan 0.000 0.512 118 R N 1.283 121.704 120.500 -0.132 0.000 2.091 118 R HA -0.194 4.148 4.340 0.003 0.000 0.238 118 R C 2.337 178.465 176.300 -0.287 0.000 1.136 118 R CA 2.334 58.277 56.100 -0.262 0.000 0.959 118 R CB -0.988 29.272 30.300 -0.068 0.000 0.856 118 R HN 0.308 nan 8.270 nan 0.000 0.437 119 S N -0.278 115.321 115.700 -0.169 0.000 2.474 119 S HA -0.077 4.395 4.470 0.003 0.000 0.235 119 S C 1.752 176.240 174.600 -0.186 0.000 0.997 119 S CA 1.005 59.125 58.200 -0.133 0.000 0.949 119 S CB -0.070 63.099 63.200 -0.051 0.000 0.766 119 S HN 0.306 nan 8.310 nan 0.000 0.517 120 V N -3.208 116.527 119.914 -0.299 0.000 3.432 120 V HA 0.720 4.842 4.120 0.003 0.000 0.298 120 V C 1.974 177.734 176.094 -0.557 0.000 1.464 120 V CA 0.061 62.174 62.300 -0.312 0.000 1.046 120 V CB -0.521 31.202 31.823 -0.166 0.000 0.887 120 V HN 0.364 nan 8.190 nan 0.000 0.441 121 A N 1.211 123.481 122.820 -0.917 0.000 1.883 121 A HA -0.185 4.137 4.320 0.003 0.000 0.217 121 A C 1.842 179.158 177.584 -0.447 0.000 1.186 121 A CA 2.399 53.735 52.037 -1.168 0.000 0.624 121 A CB -0.735 17.539 19.000 -1.209 0.000 0.822 121 A HN 0.534 nan 8.150 nan 0.000 0.444 122 D N -0.782 119.438 120.400 -0.300 0.000 2.144 122 D HA -0.083 4.559 4.640 0.003 0.000 0.199 122 D C 1.952 178.169 176.300 -0.137 0.000 0.984 122 D CA 1.809 55.715 54.000 -0.156 0.000 0.834 122 D CB -0.515 40.211 40.800 -0.123 0.000 0.955 122 D HN 0.426 nan 8.370 nan 0.000 0.465 123 T N 0.598 115.043 114.554 -0.181 0.000 2.809 123 T HA 0.060 4.411 4.350 0.003 0.000 0.260 123 T C 2.181 176.763 174.700 -0.196 0.000 1.039 123 T CA 0.251 62.239 62.100 -0.186 0.000 1.141 123 T CB -0.056 68.695 68.868 -0.194 0.000 0.869 123 T HN 0.089 nan 8.240 nan 0.000 0.437 124 L N 0.760 121.875 121.223 -0.180 0.000 2.141 124 L HA -0.008 4.334 4.340 0.003 0.000 0.209 124 L C 2.822 179.724 176.870 0.054 0.000 1.094 124 L CA 1.132 55.922 54.840 -0.082 0.000 0.763 124 L CB -0.480 41.591 42.059 0.019 0.000 0.908 124 L HN 0.181 nan 8.230 nan 0.000 0.437 125 R N 0.315 120.868 120.500 0.090 0.000 2.073 125 R HA -0.229 4.112 4.340 0.003 0.000 0.234 125 R C 2.307 178.666 176.300 0.098 0.000 1.134 125 R CA 1.744 57.956 56.100 0.186 0.000 0.952 125 R CB -0.150 30.260 30.300 0.182 0.000 0.850 125 R HN 0.323 nan 8.270 nan 0.000 0.433 126 Q N 0.373 120.180 119.800 0.012 0.000 2.084 126 Q HA -0.177 4.164 4.340 0.003 0.000 0.202 126 Q C 1.887 177.864 176.000 -0.038 0.000 0.978 126 Q CA 1.990 57.783 55.803 -0.017 0.000 0.844 126 Q CB 0.153 28.858 28.738 -0.054 0.000 0.898 126 Q HN 0.279 nan 8.270 nan 0.000 0.426 127 K N -0.787 119.565 120.400 -0.079 0.000 2.057 127 K HA -0.127 4.195 4.320 0.003 0.000 0.207 127 K C 2.004 178.599 176.600 -0.009 0.000 1.049 127 K CA 1.417 57.654 56.287 -0.084 0.000 0.931 127 K CB -0.051 32.336 32.500 -0.189 0.000 0.714 127 K HN 0.060 nan 8.250 nan 0.000 0.440 128 V N 1.905 121.840 119.914 0.035 0.000 2.287 128 V HA -0.265 3.857 4.120 0.003 0.000 0.248 128 V C 1.931 177.990 176.094 -0.058 0.000 1.053 128 V CA 1.871 64.204 62.300 0.054 0.000 1.027 128 V CB -0.400 31.537 31.823 0.189 0.000 0.646 128 V HN 0.358 nan 8.190 nan 0.000 0.447 129 E N -0.392 119.776 120.200 -0.052 0.000 2.150 129 E HA -0.202 4.149 4.350 0.003 0.000 0.193 129 E C 1.894 178.445 176.600 -0.082 0.000 0.985 129 E CA 1.146 57.478 56.400 -0.113 0.000 0.814 129 E CB -0.189 29.515 29.700 0.006 0.000 0.752 129 E HN 0.608 nan 8.360 nan 0.000 0.466 130 D N 0.809 121.180 120.400 -0.048 0.000 2.117 130 D HA -0.119 4.522 4.640 0.003 0.000 0.197 130 D C 1.910 178.183 176.300 -0.045 0.000 0.987 130 D CA 1.230 55.204 54.000 -0.044 0.000 0.829 130 D CB -0.145 40.634 40.800 -0.034 0.000 0.961 130 D HN 0.152 nan 8.370 nan 0.000 0.460 131 A N 0.579 123.386 122.820 -0.022 0.000 1.898 131 A HA -0.103 4.218 4.320 0.003 0.000 0.216 131 A C 2.538 180.116 177.584 -0.011 0.000 1.181 131 A CA 0.968 53.023 52.037 0.030 0.000 0.620 131 A CB -0.711 18.327 19.000 0.063 0.000 0.819 131 A HN 0.126 nan 8.150 nan 0.000 0.442 132 V N -0.023 119.832 119.914 -0.098 0.000 2.332 132 V HA -0.279 3.843 4.120 0.003 0.000 0.248 132 V C 2.642 178.675 176.094 -0.102 0.000 1.055 132 V CA 2.319 64.538 62.300 -0.135 0.000 1.038 132 V CB -0.763 30.856 31.823 -0.339 0.000 0.651 132 V HN 0.533 nan 8.190 nan 0.000 0.450 133 R N -0.588 119.850 120.500 -0.103 0.000 2.120 133 R HA -0.163 4.179 4.340 0.003 0.000 0.234 133 R C 2.298 178.504 176.300 -0.157 0.000 1.123 133 R CA 1.555 57.598 56.100 -0.095 0.000 0.975 133 R CB -0.134 30.124 30.300 -0.070 0.000 0.866 133 R HN 0.618 nan 8.270 nan 0.000 0.446 134 E N -1.109 118.950 120.200 -0.235 0.000 2.230 134 E HA -0.082 4.270 4.350 0.003 0.000 0.192 134 E C -0.161 175.944 176.600 -0.825 0.000 0.987 134 E CA 0.760 56.865 56.400 -0.490 0.000 0.841 134 E CB 0.296 29.672 29.700 -0.540 0.000 0.783 134 E HN 0.475 nan 8.360 nan 0.000 0.481 135 H N -0.921 118.001 119.070 -0.247 0.000 2.380 135 H HA 0.148 4.705 4.556 0.002 0.000 0.231 135 H C -2.092 173.122 175.328 -0.190 0.000 1.415 135 H CA -1.576 54.229 56.048 -0.406 0.000 1.433 135 H CB 0.925 30.094 29.762 -0.988 0.000 1.544 135 H HN 0.053 nan 8.280 nan 0.000 0.503 136 P HA -0.152 nan 4.420 nan 0.000 0.222 136 P C 0.959 178.329 177.300 0.117 0.000 1.147 136 P CA 1.117 64.239 63.100 0.038 0.000 0.790 136 P CB 0.345 32.057 31.700 0.019 0.000 0.780 137 D N -2.986 117.523 120.400 0.182 0.000 2.328 137 D HA -0.067 4.575 4.640 0.003 0.000 0.221 137 D C 0.074 176.609 176.300 0.391 0.000 1.072 137 D CA -0.121 54.028 54.000 0.247 0.000 0.850 137 D CB -0.668 40.267 40.800 0.227 0.000 0.922 137 D HN 0.093 nan 8.370 nan 0.000 0.516 138 Y N 1.269 121.617 120.300 0.081 0.000 2.320 138 Y HA 0.352 4.904 4.550 0.003 0.000 0.324 138 Y C 1.062 177.000 175.900 0.064 0.000 1.190 138 Y CA -1.762 56.376 58.100 0.063 0.000 1.215 138 Y CB 0.841 39.331 38.460 0.049 0.000 1.221 138 Y HN -0.170 nan 8.280 nan 0.000 0.486 139 R N 1.975 122.583 120.500 0.180 0.000 2.297 139 R HA 0.562 4.903 4.340 0.003 0.000 0.308 139 R C -1.630 174.750 176.300 0.134 0.000 1.029 139 R CA -0.468 55.716 56.100 0.139 0.000 0.929 139 R CB 0.640 31.005 30.300 0.109 0.000 1.046 139 R HN 0.508 nan 8.270 nan 0.000 0.461 140 V N 5.366 125.356 119.914 0.126 0.000 2.461 140 V HA 0.296 4.418 4.120 0.003 0.000 0.275 140 V C -0.178 175.943 176.094 0.045 0.000 1.047 140 V CA -0.403 61.965 62.300 0.113 0.000 0.955 140 V CB 1.409 33.317 31.823 0.143 0.000 0.988 140 V HN 0.527 nan 8.190 nan 0.000 0.471 141 V N 5.284 125.235 119.914 0.062 0.000 2.686 141 V HA 0.539 4.661 4.120 0.003 0.000 0.306 141 V C -0.957 175.270 176.094 0.222 0.000 1.065 141 V CA -0.607 61.682 62.300 -0.020 0.000 0.894 141 V CB 2.028 33.641 31.823 -0.349 0.000 1.004 141 V HN 0.595 nan 8.190 nan 0.000 0.424 142 F N 2.001 121.927 119.950 -0.040 0.000 2.469 142 F HA 0.835 5.364 4.527 0.003 0.000 0.332 142 F C 0.459 176.284 175.800 0.040 0.000 1.103 142 F CA -0.848 57.156 58.000 0.006 0.000 0.979 142 F CB 2.039 41.078 39.000 0.063 0.000 1.137 142 F HN 0.497 nan 8.300 nan 0.000 0.463 143 T N 0.736 115.429 114.554 0.230 0.000 2.868 143 T HA 0.832 5.184 4.350 0.003 0.000 0.306 143 T C -0.823 174.016 174.700 0.233 0.000 1.224 143 T CA -0.420 61.830 62.100 0.251 0.000 1.012 143 T CB 1.914 70.929 68.868 0.245 0.000 1.221 143 T HN 1.011 nan 8.240 nan 0.000 0.499 144 G N 1.402 110.371 108.800 0.281 0.000 2.387 144 G HA2 0.408 4.369 3.960 0.003 0.000 0.294 144 G HA3 0.408 4.369 3.960 0.003 0.000 0.294 144 G C -2.005 173.053 174.900 0.264 0.000 1.509 144 G CA -0.699 44.527 45.100 0.210 0.000 0.806 144 G HN 0.945 nan 8.290 nan 0.000 0.546 145 H N 0.869 119.998 119.070 0.099 0.000 2.459 145 H HA 0.597 5.154 4.556 0.002 0.000 0.332 145 H C 0.874 176.239 175.328 0.061 0.000 1.094 145 H CA 0.743 56.837 56.048 0.076 0.000 1.224 145 H CB 1.545 31.358 29.762 0.085 0.000 1.449 145 H HN 1.881 nan 8.280 nan 0.000 0.484 146 A N 3.879 126.458 122.820 -0.402 0.000 5.218 146 A HA -0.388 3.934 4.320 0.003 0.000 0.318 146 A C 1.659 179.073 177.584 -0.282 0.000 1.887 146 A CA 1.594 53.446 52.037 -0.309 0.000 0.712 146 A CB -1.810 16.996 19.000 -0.323 0.000 1.343 146 A HN 0.774 nan 8.150 nan 0.000 0.377 147 L N 0.559 121.599 121.223 -0.305 0.000 2.081 147 L HA 0.084 4.426 4.340 0.003 0.000 0.212 147 L C 2.392 179.030 176.870 -0.387 0.000 1.080 147 L CA 3.461 58.039 54.840 -0.437 0.000 0.754 147 L CB -1.151 40.712 42.059 -0.327 0.000 0.893 147 L HN 1.238 nan 8.230 nan 0.000 0.433 148 G N -1.102 107.569 108.800 -0.215 0.000 2.408 148 G HA2 -0.154 3.807 3.960 0.003 0.000 0.217 148 G HA3 -0.154 3.807 3.960 0.003 0.000 0.217 148 G C 1.469 176.318 174.900 -0.086 0.000 1.150 148 G CA 0.478 45.520 45.100 -0.097 0.000 0.776 148 G HN 0.608 nan 8.290 nan 0.000 0.542 149 G N 0.765 109.505 108.800 -0.100 0.000 2.448 149 G HA2 0.171 4.132 3.960 0.003 0.000 0.218 149 G HA3 0.171 4.132 3.960 0.003 0.000 0.218 149 G C 1.951 176.742 174.900 -0.182 0.000 1.135 149 G CA 1.319 46.379 45.100 -0.067 0.000 0.784 149 G HN 0.575 nan 8.290 nan 0.000 0.543 150 A N 0.938 123.549 122.820 -0.349 0.000 1.858 150 A HA 0.075 4.396 4.320 0.003 0.000 0.216 150 A C 2.404 179.750 177.584 -0.397 0.000 1.190 150 A CA 1.201 52.957 52.037 -0.468 0.000 0.617 150 A CB -0.488 17.817 19.000 -1.159 0.000 0.827 150 A HN 0.329 nan 8.150 nan 0.000 0.443 151 L N -0.664 120.251 121.223 -0.513 0.000 1.990 151 L HA -0.266 4.076 4.340 0.003 0.000 0.213 151 L C 3.127 179.556 176.870 -0.735 0.000 1.072 151 L CA 1.378 55.810 54.840 -0.679 0.000 0.755 151 L CB -0.688 40.721 42.059 -1.083 0.000 0.889 151 L HN 0.452 nan 8.230 nan 0.000 0.432 152 A N -0.673 121.871 122.820 -0.460 0.000 1.940 152 A HA -0.211 4.111 4.320 0.003 0.000 0.219 152 A C 2.350 179.927 177.584 -0.012 0.000 1.176 152 A CA 2.382 54.412 52.037 -0.012 0.000 0.631 152 A CB -0.892 18.257 19.000 0.249 0.000 0.814 152 A HN 0.429 nan 8.150 nan 0.000 0.446 153 T N -0.504 113.996 114.554 -0.091 0.000 2.708 153 T HA -0.108 4.244 4.350 0.003 0.000 0.266 153 T C 1.893 176.565 174.700 -0.047 0.000 1.037 153 T CA 1.633 63.693 62.100 -0.068 0.000 1.146 153 T CB -0.393 68.433 68.868 -0.070 0.000 0.865 153 T HN 0.163 nan 8.240 nan 0.000 0.435 154 V N 1.644 121.511 119.914 -0.079 0.000 2.358 154 V HA -0.131 3.990 4.120 0.003 0.000 0.246 154 V C 2.863 178.736 176.094 -0.368 0.000 1.047 154 V CA 1.592 63.873 62.300 -0.032 0.000 1.035 154 V CB -1.197 30.636 31.823 0.016 0.000 0.658 154 V HN 0.515 nan 8.190 nan 0.000 0.452 155 A N 0.669 123.009 122.820 -0.799 0.000 1.883 155 A HA -0.135 4.186 4.320 0.003 0.000 0.217 155 A C 2.443 179.918 177.584 -0.182 0.000 1.186 155 A CA 2.101 53.416 52.037 -1.203 0.000 0.624 155 A CB -1.335 16.918 19.000 -1.244 0.000 0.822 155 A HN 0.524 nan 8.150 nan 0.000 0.444 156 G N -0.621 108.195 108.800 0.025 0.000 2.440 156 G HA2 -0.016 3.946 3.960 0.003 0.000 0.218 156 G HA3 -0.016 3.946 3.960 0.003 0.000 0.218 156 G C 1.744 176.628 174.900 -0.028 0.000 1.154 156 G CA 1.544 46.601 45.100 -0.072 0.000 0.767 156 G HN 0.844 nan 8.290 nan 0.000 0.552 157 A N 0.677 123.529 122.820 0.054 0.000 1.933 157 A HA -0.077 4.245 4.320 0.003 0.000 0.218 157 A C 2.116 179.834 177.584 0.225 0.000 1.175 157 A CA 2.233 54.401 52.037 0.219 0.000 0.628 157 A CB -0.458 18.804 19.000 0.437 0.000 0.814 157 A HN 0.350 nan 8.150 nan 0.000 0.444 158 D N -0.274 120.232 120.400 0.176 0.000 2.123 158 D HA -0.031 4.610 4.640 0.003 0.000 0.200 158 D C 1.661 178.094 176.300 0.221 0.000 0.976 158 D CA 0.977 55.120 54.000 0.238 0.000 0.831 158 D CB -0.117 40.940 40.800 0.429 0.000 0.974 158 D HN 0.412 nan 8.370 nan 0.000 0.469 159 L N -0.382 120.959 121.223 0.198 0.000 2.567 159 L HA 0.237 4.579 4.340 0.003 0.000 0.225 159 L C 1.096 177.948 176.870 -0.030 0.000 1.119 159 L CA -0.190 54.757 54.840 0.177 0.000 0.871 159 L CB 0.088 42.364 42.059 0.362 0.000 1.036 159 L HN -0.176 nan 8.230 nan 0.000 0.459 160 R N 0.149 120.608 120.500 -0.069 0.000 2.774 160 R HA 0.281 4.623 4.340 0.003 0.000 0.269 160 R C 1.169 177.388 176.300 -0.133 0.000 1.068 160 R CA 0.897 56.897 56.100 -0.167 0.000 1.180 160 R CB 0.129 30.356 30.300 -0.122 0.000 1.077 160 R HN 0.203 nan 8.270 nan 0.000 0.513 161 G N 0.738 109.429 108.800 -0.181 0.000 2.141 161 G HA2 -0.306 3.655 3.960 0.003 0.000 0.242 161 G HA3 -0.306 3.655 3.960 0.003 0.000 0.242 161 G C -0.012 174.813 174.900 -0.125 0.000 0.982 161 G CA 0.358 45.390 45.100 -0.113 0.000 0.662 161 G HN 0.758 nan 8.290 nan 0.000 0.527 162 N N 0.048 118.598 118.700 -0.250 0.000 2.273 162 N HA 0.449 5.191 4.740 0.003 0.000 0.231 162 N C 1.539 176.983 175.510 -0.109 0.000 1.134 162 N CA 0.650 53.605 53.050 -0.158 0.000 0.856 162 N CB 0.507 38.941 38.487 -0.089 0.000 1.068 162 N HN 1.128 nan 8.380 nan 0.000 0.510 163 G N 0.597 109.321 108.800 -0.127 0.000 2.195 163 G HA2 -0.244 3.717 3.960 0.003 0.000 0.224 163 G HA3 -0.244 3.717 3.960 0.003 0.000 0.224 163 G C -0.420 174.543 174.900 0.104 0.000 0.990 163 G CA 0.125 45.241 45.100 0.026 0.000 0.639 163 G HN 0.431 nan 8.290 nan 0.000 0.514 164 Y N 0.037 120.348 120.300 0.017 0.000 2.470 164 Y HA 0.764 5.316 4.550 0.004 0.000 0.341 164 Y C -0.681 175.210 175.900 -0.015 0.000 1.021 164 Y CA -2.293 55.816 58.100 0.013 0.000 1.025 164 Y CB 0.906 39.384 38.460 0.030 0.000 1.266 164 Y HN -0.062 nan 8.280 nan 0.000 0.448 165 D N 3.210 123.642 120.400 0.054 0.000 2.399 165 D HA 0.371 5.013 4.640 0.003 0.000 0.241 165 D C -0.500 175.789 176.300 -0.019 0.000 1.133 165 D CA 0.497 54.480 54.000 -0.029 0.000 0.890 165 D CB 1.250 42.052 40.800 0.003 0.000 1.201 165 D HN 0.644 nan 8.370 nan 0.000 0.432 166 I N 2.020 122.506 120.570 -0.140 0.000 2.468 166 I HA 0.129 4.300 4.170 0.003 0.000 0.284 166 I C -0.454 175.526 176.117 -0.228 0.000 1.038 166 I CA -0.863 60.295 61.300 -0.237 0.000 1.083 166 I CB 1.693 39.399 38.000 -0.491 0.000 1.223 166 I HN -0.021 nan 8.210 nan 0.000 0.443 167 D N 5.389 125.707 120.400 -0.138 0.000 2.264 167 D HA 0.474 5.116 4.640 0.003 0.000 0.249 167 D C -0.468 175.754 176.300 -0.130 0.000 1.070 167 D CA -0.030 53.904 54.000 -0.110 0.000 0.912 167 D CB 2.373 43.224 40.800 0.085 0.000 1.193 167 D HN 0.038 nan 8.370 nan 0.000 0.427 168 V N 2.565 122.354 119.914 -0.209 0.000 2.588 168 V HA 0.425 4.546 4.120 0.003 0.000 0.304 168 V C -0.741 175.229 176.094 -0.206 0.000 1.042 168 V CA -0.776 61.466 62.300 -0.096 0.000 0.877 168 V CB 1.292 33.055 31.823 -0.100 0.000 0.996 168 V HN 0.355 nan 8.190 nan 0.000 0.425 169 F N 3.060 123.002 119.950 -0.012 0.000 2.403 169 F HA 0.578 5.107 4.527 0.003 0.000 0.355 169 F C 0.528 176.258 175.800 -0.117 0.000 1.119 169 F CA -0.370 57.600 58.000 -0.050 0.000 1.007 169 F CB 2.064 41.105 39.000 0.067 0.000 1.194 169 F HN 0.500 nan 8.300 nan 0.000 0.443 170 S N 2.597 118.187 115.700 -0.184 0.000 2.501 170 S HA 0.686 5.158 4.470 0.003 0.000 0.301 170 S C -1.429 172.919 174.600 -0.420 0.000 1.096 170 S CA -0.650 57.462 58.200 -0.147 0.000 1.063 170 S CB 1.086 64.234 63.200 -0.085 0.000 1.042 170 S HN 0.431 nan 8.310 nan 0.000 0.494 171 Y N 0.875 121.140 120.300 -0.059 0.000 2.376 171 Y HA 0.583 5.134 4.550 0.003 0.000 0.326 171 Y C 1.119 176.767 175.900 -0.420 0.000 0.970 171 Y CA -0.245 57.690 58.100 -0.276 0.000 1.248 171 Y CB 1.440 39.718 38.460 -0.303 0.000 1.117 171 Y HN 1.232 nan 8.280 nan 0.000 0.476 172 G N 1.874 110.563 108.800 -0.186 0.000 2.273 172 G HA2 -0.126 3.836 3.960 0.003 0.000 0.280 172 G HA3 -0.126 3.836 3.960 0.003 0.000 0.280 172 G C 0.192 175.130 174.900 0.064 0.000 1.047 172 G CA 0.099 45.263 45.100 0.106 0.000 0.869 172 G HN 0.960 nan 8.290 nan 0.000 0.502 173 A N 0.490 123.319 122.820 0.013 0.000 2.340 173 A HA 0.809 5.130 4.320 0.003 0.000 0.268 173 A C -0.844 176.787 177.584 0.078 0.000 1.100 173 A CA -0.874 51.150 52.037 -0.021 0.000 0.803 173 A CB 0.857 19.821 19.000 -0.060 0.000 1.043 173 A HN 0.300 nan 8.150 nan 0.000 0.488 174 P HA 0.184 nan 4.420 nan 0.000 0.275 174 P C -0.569 176.816 177.300 0.142 0.000 1.266 174 P CA -0.386 62.761 63.100 0.079 0.000 0.793 174 P CB 0.524 32.254 31.700 0.048 0.000 1.074 175 R N -0.319 120.177 120.500 -0.006 0.000 2.643 175 R HA 0.157 4.498 4.340 0.003 0.000 0.270 175 R C 1.180 177.677 176.300 0.329 0.000 1.061 175 R CA -0.253 55.822 56.100 -0.041 0.000 1.107 175 R CB 0.186 30.372 30.300 -0.191 0.000 0.999 175 R HN 0.356 nan 8.270 nan 0.000 0.460 176 V N -1.572 118.601 119.914 0.431 0.000 3.570 176 V HA 0.418 4.539 4.120 0.003 0.000 0.257 176 V C 0.602 177.085 176.094 0.648 0.000 1.272 176 V CA 0.918 63.586 62.300 0.614 0.000 1.079 176 V CB 0.683 32.796 31.823 0.482 0.000 0.829 176 V HN 0.805 nan 8.190 nan 0.000 0.454 177 G N 1.168 110.267 108.800 0.499 0.000 2.782 177 G HA2 0.436 4.398 3.960 0.003 0.000 0.304 177 G HA3 0.436 4.398 3.960 0.003 0.000 0.304 177 G C -0.879 174.019 174.900 -0.004 0.000 1.315 177 G CA -0.258 44.988 45.100 0.244 0.000 0.791 177 G HN 0.498 nan 8.290 nan 0.000 0.519 178 N N -0.554 118.118 118.700 -0.046 0.000 2.328 178 N HA 0.133 4.874 4.740 0.003 0.000 0.277 178 N C 1.228 176.768 175.510 0.051 0.000 1.286 178 N CA -0.479 52.533 53.050 -0.063 0.000 0.949 178 N CB 0.695 39.135 38.487 -0.078 0.000 1.136 178 N HN 0.558 nan 8.380 nan 0.000 0.550 179 R N -1.139 119.382 120.500 0.035 0.000 2.092 179 R HA -0.021 4.320 4.340 0.003 0.000 0.231 179 R C 1.933 178.283 176.300 0.084 0.000 1.119 179 R CA 1.360 57.493 56.100 0.054 0.000 0.970 179 R CB -0.674 29.647 30.300 0.036 0.000 0.864 179 R HN 0.722 nan 8.270 nan 0.000 0.440 180 A N 0.498 123.372 122.820 0.088 0.000 1.908 180 A HA -0.215 4.106 4.320 0.003 0.000 0.218 180 A C 1.910 179.631 177.584 0.227 0.000 1.181 180 A CA 1.244 53.352 52.037 0.118 0.000 0.627 180 A CB -0.729 18.314 19.000 0.071 0.000 0.818 180 A HN 0.430 nan 8.150 nan 0.000 0.445 181 F N 0.799 120.776 119.950 0.044 0.000 2.186 181 F HA 0.004 4.533 4.527 0.002 0.000 0.299 181 F C 2.534 178.411 175.800 0.129 0.000 1.090 181 F CA 0.480 58.536 58.000 0.093 0.000 1.307 181 F CB -0.693 38.340 39.000 0.055 0.000 1.019 181 F HN 0.259 nan 8.300 nan 0.000 0.489 182 A N -0.048 122.828 122.820 0.093 0.000 1.902 182 A HA -0.189 4.133 4.320 0.003 0.000 0.217 182 A C 2.161 179.737 177.584 -0.012 0.000 1.181 182 A CA 1.743 53.774 52.037 -0.011 0.000 0.623 182 A CB -0.807 18.215 19.000 0.037 0.000 0.818 182 A HN 0.481 nan 8.150 nan 0.000 0.443 183 E N -1.343 118.887 120.200 0.051 0.000 2.077 183 E HA -0.188 4.163 4.350 0.003 0.000 0.193 183 E C 1.768 178.399 176.600 0.051 0.000 0.989 183 E CA 1.403 57.830 56.400 0.044 0.000 0.800 183 E CB -0.293 29.450 29.700 0.070 0.000 0.746 183 E HN 0.724 nan 8.360 nan 0.000 0.452 184 F N 1.183 121.120 119.950 -0.022 0.000 2.134 184 F HA -0.139 4.390 4.527 0.002 0.000 0.299 184 F C 1.873 177.617 175.800 -0.094 0.000 1.097 184 F CA 1.114 59.105 58.000 -0.016 0.000 1.264 184 F CB 0.036 39.087 39.000 0.086 0.000 1.001 184 F HN -0.090 nan 8.300 nan 0.000 0.479 185 L N -0.457 120.640 121.223 -0.209 0.000 2.201 185 L HA -0.182 4.159 4.340 0.003 0.000 0.212 185 L C 2.253 178.938 176.870 -0.308 0.000 1.105 185 L CA 1.419 56.048 54.840 -0.351 0.000 0.775 185 L CB -0.894 40.931 42.059 -0.391 0.000 0.913 185 L HN 0.147 nan 8.230 nan 0.000 0.440 186 T N -0.794 113.626 114.554 -0.223 0.000 2.812 186 T HA -0.112 4.239 4.350 0.003 0.000 0.264 186 T C 1.657 176.237 174.700 -0.201 0.000 1.042 186 T CA 1.673 63.666 62.100 -0.179 0.000 1.140 186 T CB 0.008 68.810 68.868 -0.110 0.000 0.870 186 T HN 0.352 nan 8.240 nan 0.000 0.445 187 V N -0.740 119.033 119.914 -0.235 0.000 3.660 187 V HA 0.332 4.453 4.120 0.003 0.000 0.276 187 V C 0.799 176.702 176.094 -0.319 0.000 1.317 187 V CA -0.363 61.804 62.300 -0.222 0.000 1.097 187 V CB -0.632 31.104 31.823 -0.145 0.000 0.863 187 V HN 0.313 nan 8.190 nan 0.000 0.438 188 Q N 2.683 122.171 119.800 -0.521 0.000 2.286 188 Q HA 0.212 4.554 4.340 0.003 0.000 0.290 188 Q C 0.581 176.383 176.000 -0.329 0.000 1.049 188 Q CA 0.746 56.192 55.803 -0.594 0.000 0.923 188 Q CB 0.760 28.983 28.738 -0.859 0.000 1.183 188 Q HN 0.802 nan 8.270 nan 0.000 0.383 189 T N 0.191 114.606 114.554 -0.232 0.000 2.849 189 T HA 0.603 4.954 4.350 0.003 0.000 0.276 189 T C 0.719 175.333 174.700 -0.144 0.000 0.971 189 T CA -0.025 61.981 62.100 -0.158 0.000 0.949 189 T CB 1.267 70.071 68.868 -0.106 0.000 1.093 189 T HN 1.087 nan 8.240 nan 0.000 0.545 190 G N -0.775 107.956 108.800 -0.116 0.000 2.248 190 G HA2 0.403 4.365 3.960 0.003 0.000 0.263 190 G HA3 0.403 4.365 3.960 0.003 0.000 0.263 190 G C 0.613 175.431 174.900 -0.135 0.000 1.082 190 G CA 0.070 45.101 45.100 -0.115 0.000 0.863 190 G HN 2.365 nan 8.290 nan 0.000 0.495 191 G N -2.270 106.453 108.800 -0.128 0.000 2.334 191 G HA2 0.559 4.520 3.960 0.003 0.000 0.566 191 G HA3 0.559 4.520 3.960 0.003 0.000 0.566 191 G C -0.575 174.209 174.900 -0.194 0.000 1.413 191 G CA 0.171 45.186 45.100 -0.142 0.000 0.993 191 G HN 1.367 nan 8.290 nan 0.000 0.642 192 T N 0.755 115.167 114.554 -0.237 0.000 2.885 192 T HA 0.677 5.029 4.350 0.003 0.000 0.285 192 T C -0.069 174.296 174.700 -0.560 0.000 1.019 192 T CA -0.579 61.275 62.100 -0.410 0.000 1.010 192 T CB 1.838 70.398 68.868 -0.513 0.000 1.022 192 T HN 0.684 nan 8.240 nan 0.000 0.466 193 L N 3.311 124.189 121.223 -0.575 0.000 2.282 193 L HA 0.498 4.840 4.340 0.003 0.000 0.288 193 L C -1.433 175.058 176.870 -0.631 0.000 1.033 193 L CA -0.850 53.691 54.840 -0.499 0.000 0.807 193 L CB 0.521 42.384 42.059 -0.326 0.000 1.209 193 L HN 0.733 nan 8.230 nan 0.000 0.423 194 Y N 4.646 124.702 120.300 -0.407 0.000 2.575 194 Y HA 0.362 4.913 4.550 0.002 0.000 0.326 194 Y C 0.148 175.863 175.900 -0.309 0.000 0.979 194 Y CA -0.554 57.338 58.100 -0.346 0.000 1.286 194 Y CB 0.839 38.901 38.460 -0.664 0.000 1.093 194 Y HN 0.480 nan 8.280 nan 0.000 0.501 195 R N 4.478 124.961 120.500 -0.029 0.000 2.204 195 R HA 0.536 4.877 4.340 0.003 0.000 0.341 195 R C -1.229 175.055 176.300 -0.025 0.000 1.035 195 R CA -0.232 55.815 56.100 -0.088 0.000 0.887 195 R CB 0.088 30.325 30.300 -0.105 0.000 1.114 195 R HN 0.667 nan 8.270 nan 0.000 0.473 196 I N 3.937 124.426 120.570 -0.135 0.000 2.377 196 I HA 0.298 4.469 4.170 0.003 0.000 0.293 196 I C 0.384 176.651 176.117 0.249 0.000 0.987 196 I CA -0.472 60.825 61.300 -0.006 0.000 1.185 196 I CB 2.047 39.868 38.000 -0.297 0.000 1.341 196 I HN 0.632 nan 8.210 nan 0.000 0.455 197 T N 1.168 115.964 114.554 0.403 0.000 2.907 197 T HA 0.464 4.816 4.350 0.003 0.000 0.290 197 T C -0.958 174.041 174.700 0.498 0.000 1.066 197 T CA -0.748 61.683 62.100 0.552 0.000 1.012 197 T CB 2.008 71.106 68.868 0.383 0.000 1.184 197 T HN 0.650 nan 8.240 nan 0.000 0.522 198 H N 0.933 120.149 119.070 0.244 0.000 2.689 198 H HA 0.352 4.909 4.556 0.003 0.000 0.346 198 H C 1.024 176.427 175.328 0.124 0.000 1.037 198 H CA 0.080 56.057 56.048 -0.119 0.000 1.234 198 H CB 1.650 30.968 29.762 -0.740 0.000 1.572 198 H HN 1.251 nan 8.280 nan 0.000 0.524 199 T N 2.841 117.208 114.554 -0.313 0.000 2.773 199 T HA -0.408 3.943 4.350 0.003 0.000 0.100 199 T C 0.990 175.833 174.700 0.239 0.000 1.738 199 T CA 1.930 63.993 62.100 -0.062 0.000 0.777 199 T CB -1.237 67.362 68.868 -0.448 0.000 0.867 199 T HN 0.796 nan 8.240 nan 0.000 0.395 200 N N 1.966 120.707 118.700 0.069 0.000 2.321 200 N HA 0.238 4.979 4.740 0.003 0.000 0.242 200 N C -0.536 175.038 175.510 0.107 0.000 1.141 200 N CA 0.182 53.293 53.050 0.102 0.000 0.864 200 N CB -0.138 38.391 38.487 0.069 0.000 1.100 200 N HN 0.792 nan 8.380 nan 0.000 0.510 201 D N 1.119 121.612 120.400 0.155 0.000 2.520 201 D HA -0.095 4.546 4.640 0.003 0.000 0.243 201 D C 1.156 177.564 176.300 0.179 0.000 1.160 201 D CA 0.004 54.147 54.000 0.238 0.000 0.877 201 D CB 0.503 41.550 40.800 0.411 0.000 1.150 201 D HN 0.310 nan 8.370 nan 0.000 0.494 202 I N 3.973 124.615 120.570 0.120 0.000 2.361 202 I HA -0.252 3.920 4.170 0.003 0.000 0.251 202 I C 1.718 177.858 176.117 0.039 0.000 1.133 202 I CA 0.611 61.946 61.300 0.059 0.000 1.413 202 I CB 0.282 38.299 38.000 0.029 0.000 1.073 202 I HN 0.343 nan 8.210 nan 0.000 0.424 203 V N 2.211 122.137 119.914 0.020 0.000 2.287 203 V HA -0.179 3.942 4.120 0.003 0.000 0.248 203 V C -0.520 175.616 176.094 0.069 0.000 1.053 203 V CA 2.037 64.329 62.300 -0.013 0.000 1.027 203 V CB -2.217 29.522 31.823 -0.141 0.000 0.646 203 V HN 0.390 nan 8.190 nan 0.000 0.447 204 P HA -0.067 nan 4.420 nan 0.000 0.234 204 P C 1.135 178.590 177.300 0.258 0.000 1.167 204 P CA 0.972 64.228 63.100 0.261 0.000 0.763 204 P CB -0.145 31.701 31.700 0.242 0.000 0.835 205 R N -1.025 119.537 120.500 0.103 0.000 2.334 205 R HA 0.264 4.605 4.340 0.003 0.000 0.220 205 R C 0.291 176.543 176.300 -0.080 0.000 0.917 205 R CA 0.116 56.230 56.100 0.022 0.000 1.073 205 R CB -0.048 30.255 30.300 0.004 0.000 1.056 205 R HN 0.254 nan 8.270 nan 0.000 0.506 206 L N 0.378 121.545 121.223 -0.094 0.000 2.371 206 L HA 0.525 4.867 4.340 0.003 0.000 0.262 206 L C -2.565 174.159 176.870 -0.244 0.000 1.006 206 L CA -2.782 51.935 54.840 -0.206 0.000 0.818 206 L CB 2.234 44.198 42.059 -0.159 0.000 1.354 206 L HN -0.262 nan 8.230 nan 0.000 0.415 207 P HA 0.230 nan 4.420 nan 0.000 0.273 207 P C -2.605 174.393 177.300 -0.504 0.000 1.250 207 P CA -1.310 61.402 63.100 -0.648 0.000 0.793 207 P CB -0.216 30.888 31.700 -0.994 0.000 1.011 208 P HA 0.168 nan 4.420 nan 0.000 0.270 208 P C 0.781 178.035 177.300 -0.078 0.000 1.223 208 P CA 0.045 62.936 63.100 -0.348 0.000 0.785 208 P CB 0.452 31.854 31.700 -0.496 0.000 0.923 209 R N 0.968 121.460 120.500 -0.012 0.000 2.148 209 R HA -0.140 4.202 4.340 0.003 0.000 0.227 209 R C 1.264 177.638 176.300 0.122 0.000 1.103 209 R CA 1.366 57.507 56.100 0.069 0.000 0.983 209 R CB -0.306 30.015 30.300 0.035 0.000 0.874 209 R HN 0.537 nan 8.270 nan 0.000 0.451 210 E N -0.270 120.003 120.200 0.121 0.000 2.478 210 E HA -0.060 4.292 4.350 0.003 0.000 0.198 210 E C 0.746 177.584 176.600 0.396 0.000 1.046 210 E CA 0.700 57.218 56.400 0.197 0.000 0.870 210 E CB -0.013 29.786 29.700 0.165 0.000 0.818 210 E HN 0.371 nan 8.360 nan 0.000 0.527 211 F N -1.035 118.960 119.950 0.074 0.000 2.727 211 F HA 0.223 4.751 4.527 0.002 0.000 0.302 211 F C 1.438 177.339 175.800 0.168 0.000 1.097 211 F CA -0.013 58.062 58.000 0.126 0.000 1.330 211 F CB 0.840 39.918 39.000 0.130 0.000 1.084 211 F HN 0.195 nan 8.300 nan 0.000 0.578 212 G N -0.279 108.700 108.800 0.299 0.000 2.168 212 G HA2 -0.270 3.691 3.960 0.003 0.000 0.197 212 G HA3 -0.270 3.691 3.960 0.003 0.000 0.197 212 G C -0.209 174.697 174.900 0.010 0.000 0.997 212 G CA -0.685 44.478 45.100 0.105 0.000 0.658 212 G HN 0.282 nan 8.290 nan 0.000 0.513 213 Y N 0.853 121.197 120.300 0.073 0.000 2.307 213 Y HA 0.653 5.205 4.550 0.002 0.000 0.324 213 Y C 0.864 176.758 175.900 -0.011 0.000 1.238 213 Y CA 0.530 58.652 58.100 0.037 0.000 1.280 213 Y CB 1.883 40.347 38.460 0.006 0.000 1.248 213 Y HN 0.191 nan 8.280 nan 0.000 0.508 214 S N 0.908 116.672 115.700 0.106 0.000 2.541 214 S HA 0.395 4.867 4.470 0.003 0.000 0.271 214 S C -1.866 172.752 174.600 0.030 0.000 1.133 214 S CA -0.777 57.452 58.200 0.049 0.000 0.876 214 S CB 0.660 63.893 63.200 0.056 0.000 1.105 214 S HN 0.607 nan 8.310 nan 0.000 0.470 215 H N 1.929 121.031 119.070 0.053 0.000 2.467 215 H HA 0.482 5.039 4.556 0.002 0.000 0.326 215 H C 0.424 175.739 175.328 -0.022 0.000 1.094 215 H CA -0.213 55.847 56.048 0.019 0.000 1.253 215 H CB 1.615 31.381 29.762 0.006 0.000 1.439 215 H HN 0.762 nan 8.280 nan 0.000 0.479 216 S N 2.052 117.813 115.700 0.101 0.000 2.589 216 S HA 0.209 4.681 4.470 0.003 0.000 0.265 216 S C 0.607 175.179 174.600 -0.046 0.000 1.342 216 S CA -0.735 57.453 58.200 -0.019 0.000 1.005 216 S CB 1.294 64.433 63.200 -0.102 0.000 0.909 216 S HN 0.499 nan 8.310 nan 0.000 0.555 217 S N 1.438 117.093 115.700 -0.076 0.000 2.537 217 S HA 0.752 5.224 4.470 0.003 0.000 0.301 217 S C -2.567 171.961 174.600 -0.120 0.000 1.092 217 S CA -1.658 56.485 58.200 -0.094 0.000 1.048 217 S CB 0.783 63.938 63.200 -0.076 0.000 1.053 217 S HN 0.726 nan 8.310 nan 0.000 0.501 218 P HA 0.430 nan 4.420 nan 0.000 0.310 218 P C -1.342 175.845 177.300 -0.188 0.000 1.309 218 P CA -0.532 62.465 63.100 -0.171 0.000 0.769 218 P CB 0.518 32.075 31.700 -0.239 0.000 1.327 219 E N -0.678 119.376 120.200 -0.244 0.000 2.248 219 E HA 0.323 4.674 4.350 0.003 0.000 0.267 219 E C -1.546 174.916 176.600 -0.229 0.000 0.877 219 E CA -0.641 55.659 56.400 -0.167 0.000 0.759 219 E CB 1.035 30.661 29.700 -0.123 0.000 1.182 219 E HN 0.281 nan 8.360 nan 0.000 0.418 220 Y N 3.238 123.605 120.300 0.113 0.000 2.417 220 Y HA 0.275 4.827 4.550 0.003 0.000 0.336 220 Y C -0.695 175.365 175.900 0.266 0.000 0.961 220 Y CA -0.721 57.508 58.100 0.215 0.000 1.215 220 Y CB 0.679 39.272 38.460 0.221 0.000 1.120 220 Y HN 0.473 nan 8.280 nan 0.000 0.499 221 W N 6.692 128.098 121.300 0.178 0.000 2.314 221 W HA 0.579 5.240 4.660 0.002 0.000 0.310 221 W C -1.157 175.450 176.519 0.147 0.000 1.075 221 W CA -1.810 55.611 57.345 0.127 0.000 1.253 221 W CB 0.507 30.003 29.460 0.061 0.000 1.238 221 W HN 0.376 nan 8.180 nan 0.000 0.440 222 I N 8.002 128.454 120.570 -0.197 0.000 2.337 222 I HA 0.065 4.237 4.170 0.003 0.000 0.291 222 I C 1.049 176.725 176.117 -0.735 0.000 1.046 222 I CA -0.028 61.091 61.300 -0.303 0.000 1.324 222 I CB 0.965 38.875 38.000 -0.150 0.000 1.409 222 I HN 0.455 nan 8.210 nan 0.000 0.494 223 K N 3.449 123.413 120.400 -0.726 0.000 2.393 223 K HA 0.075 4.397 4.320 0.003 0.000 0.193 223 K C 0.642 177.018 176.600 -0.372 0.000 1.026 223 K CA 0.037 55.824 56.287 -0.833 0.000 1.064 223 K CB 0.214 32.316 32.500 -0.663 0.000 0.833 223 K HN 0.683 nan 8.250 nan 0.000 0.521 224 S N 0.644 116.231 115.700 -0.187 0.000 2.580 224 S HA 0.367 4.838 4.470 0.003 0.000 0.274 224 S C 0.727 175.355 174.600 0.046 0.000 1.329 224 S CA -0.919 57.248 58.200 -0.056 0.000 1.036 224 S CB 1.431 64.632 63.200 0.002 0.000 0.919 224 S HN 0.217 nan 8.310 nan 0.000 0.515 225 G N 0.932 109.735 108.800 0.004 0.000 2.683 225 G HA2 0.393 4.354 3.960 0.003 0.000 0.260 225 G HA3 0.393 4.354 3.960 0.003 0.000 0.260 225 G C -0.187 174.724 174.900 0.017 0.000 1.238 225 G CA -0.675 44.424 45.100 -0.002 0.000 0.934 225 G HN 0.762 nan 8.290 nan 0.000 0.534 226 T N 1.063 115.577 114.554 -0.068 0.000 2.888 226 T HA 0.243 4.595 4.350 0.003 0.000 0.301 226 T C 1.273 175.467 174.700 -0.843 0.000 1.001 226 T CA 0.413 62.318 62.100 -0.325 0.000 1.147 226 T CB 0.174 68.980 68.868 -0.104 0.000 0.931 226 T HN 0.605 nan 8.240 nan 0.000 0.541 227 L N 1.174 121.156 121.223 -2.068 0.000 5.044 227 L HA -0.161 4.181 4.340 0.003 0.000 0.412 227 L C 0.057 176.291 176.870 -1.059 0.000 0.971 227 L CA 0.097 53.753 54.840 -1.973 0.000 1.411 227 L CB -1.822 39.729 42.059 -0.847 0.000 1.884 227 L HN 0.410 nan 8.230 nan 0.000 0.631 228 V N 0.637 120.175 119.914 -0.626 0.000 2.427 228 V HA 0.382 4.504 4.120 0.003 0.000 0.286 228 V C -1.780 174.511 176.094 0.329 0.000 1.034 228 V CA -1.339 60.928 62.300 -0.055 0.000 0.893 228 V CB 1.421 33.219 31.823 -0.042 0.000 0.982 228 V HN -0.134 nan 8.190 nan 0.000 0.452 229 P HA 0.131 nan 4.420 nan 0.000 0.268 229 P C -0.594 176.833 177.300 0.212 0.000 1.205 229 P CA 0.004 63.280 63.100 0.294 0.000 0.771 229 P CB 0.462 32.280 31.700 0.196 0.000 0.858 230 V N 2.785 122.823 119.914 0.208 0.000 2.509 230 V HA 0.439 4.561 4.120 0.003 0.000 0.284 230 V C 0.851 177.144 176.094 0.331 0.000 1.047 230 V CA -0.214 62.196 62.300 0.182 0.000 0.952 230 V CB 1.059 32.871 31.823 -0.018 0.000 0.988 230 V HN 0.711 nan 8.190 nan 0.000 0.469 231 T N 1.191 115.842 114.554 0.161 0.000 2.949 231 T HA 0.434 4.786 4.350 0.003 0.000 0.287 231 T C 0.947 175.601 174.700 -0.077 0.000 1.034 231 T CA -0.725 61.330 62.100 -0.075 0.000 1.018 231 T CB 1.507 70.309 68.868 -0.109 0.000 1.135 231 T HN 0.719 nan 8.240 nan 0.000 0.532 232 R N 0.725 120.974 120.500 -0.418 0.000 2.235 232 R HA 0.040 4.382 4.340 0.003 0.000 0.213 232 R C 1.298 177.611 176.300 0.021 0.000 1.059 232 R CA 0.825 56.861 56.100 -0.107 0.000 0.997 232 R CB -0.524 29.637 30.300 -0.232 0.000 0.884 232 R HN 0.536 nan 8.270 nan 0.000 0.462 233 N N 0.864 119.547 118.700 -0.030 0.000 2.515 233 N HA -0.058 4.684 4.740 0.003 0.000 0.185 233 N C -0.003 175.524 175.510 0.028 0.000 1.109 233 N CA 0.697 53.750 53.050 0.005 0.000 0.903 233 N CB 0.163 38.638 38.487 -0.020 0.000 0.969 233 N HN 0.361 nan 8.380 nan 0.000 0.450 234 D N 0.319 120.744 120.400 0.042 0.000 2.340 234 D HA 0.173 4.815 4.640 0.003 0.000 0.217 234 D C 0.338 176.647 176.300 0.015 0.000 1.081 234 D CA 0.159 54.161 54.000 0.004 0.000 0.842 234 D CB 1.173 41.966 40.800 -0.012 0.000 0.934 234 D HN 0.246 nan 8.370 nan 0.000 0.511 235 I N 1.790 122.440 120.570 0.133 0.000 2.378 235 I HA 0.198 4.369 4.170 0.003 0.000 0.291 235 I C -0.086 176.183 176.117 0.254 0.000 0.992 235 I CA -1.104 60.334 61.300 0.230 0.000 1.154 235 I CB 2.091 40.339 38.000 0.414 0.000 1.315 235 I HN -0.297 nan 8.210 nan 0.000 0.448 236 V N 3.010 123.088 119.914 0.274 0.000 2.540 236 V HA 0.506 4.628 4.120 0.003 0.000 0.302 236 V C -0.359 175.883 176.094 0.247 0.000 1.035 236 V CA -0.913 61.547 62.300 0.266 0.000 0.873 236 V CB 1.655 33.649 31.823 0.284 0.000 0.992 236 V HN 0.758 nan 8.190 nan 0.000 0.428 237 K N 4.577 125.062 120.400 0.142 0.000 2.297 237 K HA 0.617 4.939 4.320 0.003 0.000 0.286 237 K C -1.076 175.477 176.600 -0.079 0.000 1.053 237 K CA -0.483 55.744 56.287 -0.100 0.000 0.940 237 K CB 0.780 33.224 32.500 -0.095 0.000 1.019 237 K HN 0.840 nan 8.250 nan 0.000 0.475 238 I N 4.006 124.491 120.570 -0.141 0.000 2.436 238 I HA 0.230 4.401 4.170 0.003 0.000 0.289 238 I C -0.181 175.863 176.117 -0.122 0.000 1.010 238 I CA -0.687 60.558 61.300 -0.091 0.000 1.098 238 I CB 1.937 39.894 38.000 -0.072 0.000 1.266 238 I HN 0.576 nan 8.210 nan 0.000 0.434 239 E N 3.858 124.005 120.200 -0.088 0.000 2.222 239 E HA 0.744 5.096 4.350 0.003 0.000 0.267 239 E C -0.344 176.218 176.600 -0.063 0.000 0.963 239 E CA -0.849 55.502 56.400 -0.082 0.000 0.837 239 E CB 2.254 31.915 29.700 -0.065 0.000 1.183 239 E HN 0.836 nan 8.360 nan 0.000 0.403 240 G N 1.374 110.139 108.800 -0.058 0.000 3.069 240 G HA2 -0.152 3.810 3.960 0.003 0.000 0.686 240 G HA3 -0.152 3.810 3.960 0.003 0.000 0.686 240 G C -0.573 174.306 174.900 -0.035 0.000 1.161 240 G CA -1.048 44.027 45.100 -0.041 0.000 0.804 240 G HN 0.432 nan 8.290 nan 0.000 0.608 241 I N 2.438 122.995 120.570 -0.021 0.000 2.683 241 I HA 0.087 4.259 4.170 0.003 0.000 0.286 241 I C 0.928 177.051 176.117 0.011 0.000 1.175 241 I CA 0.699 61.998 61.300 -0.002 0.000 1.429 241 I CB 0.399 38.401 38.000 0.004 0.000 1.371 241 I HN 0.704 nan 8.210 nan 0.000 0.569 242 D N 3.841 124.264 120.400 0.039 0.000 2.837 242 D HA -0.185 4.457 4.640 0.003 0.000 0.230 242 D C 0.341 176.644 176.300 0.006 0.000 1.152 242 D CA 0.876 54.905 54.000 0.047 0.000 0.736 242 D CB -0.841 39.982 40.800 0.039 0.000 1.084 242 D HN 0.684 nan 8.370 nan 0.000 0.429 243 A N 0.262 123.069 122.820 -0.021 0.000 2.520 243 A HA 0.300 4.622 4.320 0.003 0.000 0.235 243 A C 1.579 179.116 177.584 -0.078 0.000 1.065 243 A CA 1.058 53.063 52.037 -0.053 0.000 0.764 243 A CB 0.344 19.301 19.000 -0.072 0.000 1.002 243 A HN 0.325 nan 8.150 nan 0.000 0.502 244 T N -0.930 113.569 114.554 -0.093 0.000 3.054 244 T HA 0.263 4.615 4.350 0.003 0.000 0.255 244 T C 1.300 175.883 174.700 -0.195 0.000 1.035 244 T CA 0.658 62.684 62.100 -0.124 0.000 0.941 244 T CB 0.218 69.034 68.868 -0.087 0.000 1.026 244 T HN 0.884 nan 8.240 nan 0.000 0.533 245 G N 0.594 109.270 108.800 -0.206 0.000 2.744 245 G HA2 0.439 4.400 3.960 0.003 0.000 0.211 245 G HA3 0.439 4.400 3.960 0.003 0.000 0.211 245 G C 0.810 175.374 174.900 -0.560 0.000 1.143 245 G CA 0.275 45.218 45.100 -0.261 0.000 0.788 245 G HN 0.661 nan 8.290 nan 0.000 0.534 246 G N 0.465 108.837 108.800 -0.713 0.000 3.345 246 G HA2 0.121 4.083 3.960 0.003 0.000 0.202 246 G HA3 0.121 4.083 3.960 0.003 0.000 0.202 246 G C 1.071 175.070 174.900 -1.502 0.000 1.740 246 G CA 0.475 44.662 45.100 -1.522 0.000 0.806 246 G HN 0.216 nan 8.290 nan 0.000 0.718 247 N N 0.304 118.459 118.700 -0.909 0.000 2.244 247 N HA -0.098 4.644 4.740 0.003 0.000 0.183 247 N C 0.975 176.378 175.510 -0.179 0.000 1.016 247 N CA 0.699 53.572 53.050 -0.295 0.000 0.866 247 N CB -0.161 38.343 38.487 0.029 0.000 0.980 247 N HN 0.380 nan 8.380 nan 0.000 0.430 248 N N 0.795 119.380 118.700 -0.191 0.000 2.739 248 N HA -0.002 4.740 4.740 0.003 0.000 0.266 248 N C -1.187 174.241 175.510 -0.136 0.000 1.168 248 N CA 0.015 53.006 53.050 -0.099 0.000 1.055 248 N CB 0.073 38.537 38.487 -0.039 0.000 1.393 248 N HN 0.358 nan 8.380 nan 0.000 0.514 249 Q N 1.791 121.522 119.800 -0.116 0.000 2.394 249 Q HA 0.347 4.688 4.340 0.003 0.000 0.273 249 Q C -2.425 173.544 176.000 -0.053 0.000 1.089 249 Q CA -1.909 53.833 55.803 -0.101 0.000 0.812 249 Q CB 2.348 31.013 28.738 -0.121 0.000 1.353 249 Q HN 0.414 nan 8.270 nan 0.000 0.438 250 P HA 0.047 nan 4.420 nan 0.000 0.218 250 P C -1.297 175.993 177.300 -0.017 0.000 1.793 250 P CA 0.058 63.142 63.100 -0.026 0.000 0.941 250 P CB -0.356 31.330 31.700 -0.023 0.000 1.919 251 N N -0.357 118.336 118.700 -0.012 0.000 2.966 251 N HA 0.357 5.099 4.740 0.003 0.000 0.314 251 N C -0.517 174.996 175.510 0.004 0.000 1.397 251 N CA -1.396 51.654 53.050 -0.001 0.000 0.776 251 N CB 0.494 38.985 38.487 0.007 0.000 1.576 251 N HN -0.165 nan 8.380 nan 0.000 0.592 252 I N 1.078 121.653 120.570 0.009 0.000 2.533 252 I HA 0.178 4.350 4.170 0.003 0.000 0.284 252 I C -1.764 174.365 176.117 0.019 0.000 1.109 252 I CA -1.331 59.975 61.300 0.011 0.000 1.412 252 I CB 0.514 38.520 38.000 0.011 0.000 1.396 252 I HN 0.458 nan 8.210 nan 0.000 0.543 253 P HA 0.263 nan 4.420 nan 0.000 0.277 253 P C -1.305 176.020 177.300 0.042 0.000 1.271 253 P CA -0.295 62.825 63.100 0.034 0.000 0.795 253 P CB 1.000 32.716 31.700 0.027 0.000 1.101 254 D N -1.470 118.968 120.400 0.063 0.000 2.859 254 D HA 0.352 4.994 4.640 0.003 0.000 0.223 254 D C 0.468 176.837 176.300 0.116 0.000 1.218 254 D CA -0.532 53.512 54.000 0.074 0.000 0.850 254 D CB 1.405 42.244 40.800 0.064 0.000 1.656 254 D HN 0.091 nan 8.370 nan 0.000 0.484 255 I N 2.859 123.500 120.570 0.119 0.000 2.556 255 I HA 0.134 4.306 4.170 0.003 0.000 0.251 255 I C -1.088 175.170 176.117 0.235 0.000 1.105 255 I CA -0.346 61.055 61.300 0.168 0.000 1.436 255 I CB -0.369 37.706 38.000 0.125 0.000 1.139 255 I HN 0.410 nan 8.210 nan 0.000 0.438 256 P HA -0.204 nan 4.420 nan 0.000 0.216 256 P C 1.400 178.849 177.300 0.248 0.000 1.150 256 P CA 1.694 64.900 63.100 0.176 0.000 0.843 256 P CB -0.061 31.698 31.700 0.098 0.000 0.787 257 A N -0.901 122.068 122.820 0.249 0.000 2.076 257 A HA -0.253 4.068 4.320 0.003 0.000 0.220 257 A C 2.171 180.077 177.584 0.536 0.000 1.160 257 A CA 1.826 54.073 52.037 0.351 0.000 0.653 257 A CB -1.673 17.413 19.000 0.143 0.000 0.801 257 A HN 0.233 nan 8.150 nan 0.000 0.455 258 H N -0.876 118.426 119.070 0.387 0.000 2.457 258 H HA 0.026 4.583 4.556 0.003 0.000 0.294 258 H C 0.924 176.593 175.328 0.567 0.000 1.064 258 H CA 1.181 57.536 56.048 0.513 0.000 1.330 258 H CB 0.001 29.988 29.762 0.376 0.000 1.395 258 H HN 0.285 nan 8.280 nan 0.000 0.541 259 L N -0.135 121.277 121.223 0.315 0.000 2.629 259 L HA 0.121 4.463 4.340 0.003 0.000 0.230 259 L C -0.344 176.637 176.870 0.186 0.000 1.151 259 L CA 0.180 55.099 54.840 0.130 0.000 0.924 259 L CB -0.622 41.520 42.059 0.138 0.000 1.137 259 L HN 0.451 nan 8.230 nan 0.000 0.457 260 W N 0.266 121.560 121.300 -0.010 0.000 2.533 260 W HA 0.267 4.929 4.660 0.003 0.000 0.291 260 W C -1.732 174.505 176.519 -0.471 0.000 1.013 260 W CA -0.578 56.650 57.345 -0.196 0.000 1.436 260 W CB 1.035 30.367 29.460 -0.213 0.000 1.291 260 W HN -0.049 nan 8.180 nan 0.000 0.396 261 Y N 6.901 126.878 120.300 -0.539 0.000 2.555 261 Y HA 0.220 4.771 4.550 0.003 0.000 0.326 261 Y C 0.411 176.077 175.900 -0.389 0.000 0.984 261 Y CA -0.545 57.318 58.100 -0.396 0.000 1.298 261 Y CB 0.037 38.486 38.460 -0.018 0.000 1.094 261 Y HN 0.409 nan 8.280 nan 0.000 0.500 262 F N -0.392 119.186 119.950 -0.620 0.000 2.574 262 F HA -0.334 4.195 4.527 0.003 0.000 0.630 262 F C 1.146 176.353 175.800 -0.989 0.000 0.496 262 F CA 1.470 59.123 58.000 -0.579 0.000 0.836 262 F CB -1.425 37.353 39.000 -0.371 0.000 1.679 262 F HN 0.594 nan 8.300 nan 0.000 0.260 263 G N -0.821 107.293 108.800 -1.143 0.000 2.548 263 G HA2 0.574 4.536 3.960 0.003 0.000 0.301 263 G HA3 0.574 4.536 3.960 0.003 0.000 0.301 263 G C -1.292 173.019 174.900 -0.982 0.000 1.349 263 G CA -0.764 43.503 45.100 -1.389 0.000 0.792 263 G HN 0.206 nan 8.290 nan 0.000 0.481 264 L N 0.371 121.322 121.223 -0.453 0.000 2.485 264 L HA 0.444 4.785 4.340 0.003 0.000 0.275 264 L C 0.056 176.782 176.870 -0.240 0.000 1.207 264 L CA 0.268 55.035 54.840 -0.121 0.000 0.855 264 L CB 0.657 42.730 42.059 0.024 0.000 1.114 264 L HN 0.468 nan 8.230 nan 0.000 0.485 265 I N 1.489 121.895 120.570 -0.272 0.000 2.644 265 I HA 0.486 4.658 4.170 0.003 0.000 0.291 265 I C 0.439 176.186 176.117 -0.617 0.000 1.180 265 I CA 0.116 61.143 61.300 -0.455 0.000 1.040 265 I CB 1.798 39.447 38.000 -0.584 0.000 1.255 265 I HN 0.698 nan 8.210 nan 0.000 0.422 266 G N 3.371 111.636 108.800 -0.890 0.000 2.159 266 G HA2 -0.277 3.685 3.960 0.003 0.000 0.227 266 G HA3 -0.277 3.685 3.960 0.003 0.000 0.227 266 G C 0.451 174.943 174.900 -0.679 0.000 0.986 266 G CA 0.502 44.792 45.100 -1.349 0.000 0.651 266 G HN 0.865 nan 8.290 nan 0.000 0.523 267 T N -3.235 111.084 114.554 -0.392 0.000 3.010 267 T HA 0.404 4.756 4.350 0.003 0.000 0.257 267 T C 1.233 175.889 174.700 -0.074 0.000 1.020 267 T CA 0.534 62.541 62.100 -0.155 0.000 0.938 267 T CB 0.358 69.176 68.868 -0.083 0.000 1.049 267 T HN 0.943 nan 8.240 nan 0.000 0.522 268 c N 4.614 123.175 118.600 -0.065 0.000 2.629 268 c HA 0.521 5.093 4.570 0.003 0.000 0.410 268 c C 0.714 174.844 174.090 0.067 0.000 1.339 268 c CA -1.027 55.312 56.329 0.017 0.000 1.810 268 c CB -1.463 41.074 42.510 0.045 0.000 2.549 268 c HN 0.403 nan 8.230 nan 0.000 0.589 269 L N 0.000 121.254 121.223 0.052 0.000 2.949 269 L HA 0.000 4.342 4.340 0.003 0.000 0.249 269 L CA 0.000 54.877 54.840 0.062 0.000 0.813 269 L CB 0.000 42.085 42.059 0.043 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502