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 2rh9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MERYENLFAQ LNDRREGAFV PFVTLGDPGI EQSLKIIDTL IDAGADALEL DATA SEQUENCE GVPFSDPLAD GPTIQNANLR AFAAGVTPAQ CFEMLALIRE KHPTIPIGLL DATA SEQUENCE MYANLVFNNG IDAFYARCEQ VGVDSVLVAD VPVEESAPFR QAALRHNIAP DATA SEQUENCE IFICPPNADD DLLRQVASYG RGYTYLLSXX XXXXXXXXXX XXLHHLIEKL DATA SEQUENCE KEYHAAPALQ GFGISSPEQV SAAVRAGAAG AISGSAIVKI IEKNLASPKQ DATA SEQUENCE MLAELRSFVS AMKAASRA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.452 176.300 0.253 0.000 1.140 1 M CA 0.000 55.468 55.300 0.280 0.000 0.988 1 M CB 0.000 32.709 32.600 0.181 0.000 1.302 2 E N 1.453 121.744 120.200 0.151 0.000 2.130 2 E HA -0.207 4.143 4.350 -0.000 0.000 0.196 2 E C 1.679 178.325 176.600 0.076 0.000 0.998 2 E CA 1.655 58.120 56.400 0.109 0.000 0.806 2 E CB 0.153 29.895 29.700 0.070 0.000 0.738 2 E HN 0.333 nan 8.360 nan 0.000 0.459 3 R N -0.810 119.704 120.500 0.023 0.000 2.096 3 R HA -0.163 4.176 4.340 -0.000 0.000 0.235 3 R C 2.222 178.433 176.300 -0.149 0.000 1.127 3 R CA 1.499 57.541 56.100 -0.096 0.000 0.968 3 R CB -0.305 29.882 30.300 -0.189 0.000 0.861 3 R HN 0.305 nan 8.270 nan 0.000 0.440 4 Y N 1.112 121.418 120.300 0.010 0.000 2.163 4 Y HA -0.176 4.374 4.550 -0.001 0.000 0.288 4 Y C 2.288 178.218 175.900 0.051 0.000 1.136 4 Y CA 1.333 59.417 58.100 -0.026 0.000 1.147 4 Y CB -0.270 38.302 38.460 0.186 0.000 0.987 4 Y HN 0.106 nan 8.280 nan 0.000 0.509 5 E N -0.010 120.372 120.200 0.303 0.000 2.049 5 E HA -0.249 4.101 4.350 -0.000 0.000 0.198 5 E C 1.886 178.583 176.600 0.161 0.000 1.007 5 E CA 1.469 58.022 56.400 0.255 0.000 0.809 5 E CB -0.249 29.560 29.700 0.181 0.000 0.749 5 E HN 0.458 nan 8.360 nan 0.000 0.450 6 N N 0.777 119.523 118.700 0.077 0.000 2.104 6 N HA -0.164 4.576 4.740 -0.000 0.000 0.190 6 N C 1.850 177.355 175.510 -0.009 0.000 1.024 6 N CA 0.710 53.777 53.050 0.029 0.000 0.853 6 N CB -0.430 38.057 38.487 -0.001 0.000 1.008 6 N HN 0.082 nan 8.380 nan 0.000 0.424 7 L N 0.111 121.275 121.223 -0.097 0.000 1.994 7 L HA -0.051 4.288 4.340 -0.000 0.000 0.208 7 L C 1.765 178.561 176.870 -0.122 0.000 1.071 7 L CA 1.582 56.303 54.840 -0.199 0.000 0.745 7 L CB -0.774 41.027 42.059 -0.429 0.000 0.892 7 L HN -0.044 nan 8.230 nan 0.000 0.431 8 F N -0.118 119.876 119.950 0.074 0.000 2.234 8 F HA -0.061 4.466 4.527 -0.000 0.000 0.299 8 F C 2.466 178.295 175.800 0.048 0.000 1.087 8 F CA 0.942 58.982 58.000 0.067 0.000 1.340 8 F CB -1.331 37.724 39.000 0.091 0.000 1.031 8 F HN 0.211 nan 8.300 nan 0.000 0.500 9 A N -0.440 122.501 122.820 0.201 0.000 1.897 9 A HA -0.181 4.139 4.320 -0.000 0.000 0.215 9 A C 2.156 179.791 177.584 0.084 0.000 1.181 9 A CA 1.305 53.417 52.037 0.126 0.000 0.620 9 A CB -0.691 18.368 19.000 0.099 0.000 0.821 9 A HN 0.394 nan 8.150 nan 0.000 0.443 10 Q N -0.325 119.510 119.800 0.058 0.000 2.050 10 Q HA -0.084 4.255 4.340 -0.000 0.000 0.202 10 Q C 2.062 178.086 176.000 0.040 0.000 0.980 10 Q CA 1.516 57.338 55.803 0.032 0.000 0.840 10 Q CB -0.333 28.406 28.738 0.002 0.000 0.898 10 Q HN 0.656 nan 8.270 nan 0.000 0.424 11 L N 0.572 121.828 121.223 0.055 0.000 2.093 11 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 11 L C 2.157 179.074 176.870 0.079 0.000 1.085 11 L CA 0.935 55.816 54.840 0.068 0.000 0.755 11 L CB -0.382 41.739 42.059 0.102 0.000 0.904 11 L HN 0.293 nan 8.230 nan 0.000 0.435 12 N N 0.026 118.784 118.700 0.098 0.000 2.244 12 N HA -0.190 4.549 4.740 -0.000 0.000 0.183 12 N C 1.411 176.951 175.510 0.050 0.000 1.016 12 N CA 1.161 54.256 53.050 0.075 0.000 0.866 12 N CB 0.032 38.568 38.487 0.081 0.000 0.980 12 N HN 0.186 nan 8.380 nan 0.000 0.430 13 D N -0.246 120.182 120.400 0.046 0.000 2.264 13 D HA -0.039 4.601 4.640 -0.000 0.000 0.208 13 D C 0.931 177.246 176.300 0.026 0.000 0.966 13 D CA 0.721 54.740 54.000 0.033 0.000 0.864 13 D CB 0.018 40.835 40.800 0.029 0.000 0.933 13 D HN 0.449 nan 8.370 nan 0.000 0.499 14 R N 0.279 120.796 120.500 0.027 0.000 2.427 14 R HA 0.279 4.618 4.340 -0.000 0.000 0.262 14 R C 0.035 176.348 176.300 0.021 0.000 0.943 14 R CA -0.352 55.761 56.100 0.020 0.000 1.081 14 R CB 0.538 30.848 30.300 0.017 0.000 1.166 14 R HN -0.022 nan 8.270 nan 0.000 0.534 15 R N 1.722 122.237 120.500 0.026 0.000 3.251 15 R HA -0.204 4.136 4.340 -0.000 0.000 0.249 15 R C -0.561 175.754 176.300 0.025 0.000 0.949 15 R CA 0.880 56.995 56.100 0.024 0.000 0.645 15 R CB -1.426 28.884 30.300 0.016 0.000 1.065 15 R HN 0.451 nan 8.270 nan 0.000 0.452 16 E N -0.524 119.698 120.200 0.037 0.000 2.266 16 E HA 0.531 4.881 4.350 -0.000 0.000 0.268 16 E C 0.105 176.742 176.600 0.061 0.000 0.879 16 E CA -0.435 55.988 56.400 0.038 0.000 0.762 16 E CB 1.679 31.398 29.700 0.032 0.000 1.199 16 E HN 0.289 nan 8.360 nan 0.000 0.422 17 G N 1.216 110.050 108.800 0.057 0.000 2.451 17 G HA2 0.554 4.514 3.960 -0.000 0.000 0.303 17 G HA3 0.554 4.514 3.960 -0.000 0.000 0.303 17 G C -0.745 174.214 174.900 0.098 0.000 1.166 17 G CA -0.282 44.868 45.100 0.082 0.000 0.884 17 G HN 0.540 nan 8.290 nan 0.000 0.514 18 A N 0.132 123.032 122.820 0.133 0.000 2.331 18 A HA 0.621 4.940 4.320 -0.000 0.000 0.283 18 A C -1.108 176.549 177.584 0.122 0.000 1.142 18 A CA -0.453 51.642 52.037 0.097 0.000 0.812 18 A CB 0.603 19.664 19.000 0.103 0.000 1.074 18 A HN 0.752 nan 8.150 nan 0.000 0.497 19 F N 3.199 123.119 119.950 -0.049 0.000 2.444 19 F HA 0.586 5.113 4.527 -0.001 0.000 0.342 19 F C -0.815 174.947 175.800 -0.064 0.000 1.121 19 F CA -0.955 57.008 58.000 -0.062 0.000 0.997 19 F CB 1.821 40.773 39.000 -0.081 0.000 1.130 19 F HN 0.249 nan 8.300 nan 0.000 0.454 20 V N 8.344 127.720 119.914 -0.897 0.000 2.357 20 V HA 0.369 4.488 4.120 -0.000 0.000 0.281 20 V C -2.301 173.357 176.094 -0.726 0.000 1.015 20 V CA -1.615 60.300 62.300 -0.642 0.000 0.827 20 V CB 1.183 32.791 31.823 -0.359 0.000 1.018 20 V HN 0.606 nan 8.190 nan 0.000 0.432 21 P HA 0.304 nan 4.420 nan 0.000 0.278 21 P C -0.974 176.291 177.300 -0.060 0.000 1.238 21 P CA -0.281 62.642 63.100 -0.294 0.000 0.794 21 P CB 1.034 32.647 31.700 -0.145 0.000 0.955 22 F N 3.823 123.734 119.950 -0.065 0.000 2.458 22 F HA 0.534 5.061 4.527 -0.001 0.000 0.336 22 F C -0.848 174.956 175.800 0.006 0.000 1.114 22 F CA -0.614 57.379 58.000 -0.012 0.000 0.987 22 F CB 1.288 40.308 39.000 0.033 0.000 1.130 22 F HN 0.262 nan 8.300 nan 0.000 0.458 23 V N 1.394 120.777 119.914 -0.885 0.000 3.130 23 V HA 0.627 4.746 4.120 -0.000 0.000 0.310 23 V C -0.588 174.889 176.094 -1.029 0.000 1.158 23 V CA -0.841 61.028 62.300 -0.718 0.000 1.029 23 V CB 1.351 32.999 31.823 -0.291 0.000 1.057 23 V HN 0.744 nan 8.190 nan 0.000 0.436 24 T N 3.573 117.843 114.554 -0.473 0.000 2.780 24 T HA 0.531 4.881 4.350 -0.000 0.000 0.294 24 T C 0.076 174.647 174.700 -0.214 0.000 0.949 24 T CA -0.096 61.845 62.100 -0.266 0.000 1.074 24 T CB 0.441 69.284 68.868 -0.041 0.000 0.910 24 T HN 0.605 nan 8.240 nan 0.000 0.501 25 L N 3.090 124.190 121.223 -0.204 0.000 2.559 25 L HA 0.291 4.631 4.340 -0.000 0.000 0.274 25 L C 1.562 178.353 176.870 -0.131 0.000 1.205 25 L CA 0.544 55.288 54.840 -0.159 0.000 0.907 25 L CB 0.048 42.015 42.059 -0.154 0.000 1.153 25 L HN 1.047 nan 8.230 nan 0.000 0.490 26 G N 1.882 110.620 108.800 -0.102 0.000 2.159 26 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.256 26 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.256 26 G C -0.058 174.797 174.900 -0.075 0.000 0.977 26 G CA 0.158 45.210 45.100 -0.081 0.000 0.652 26 G HN 0.703 nan 8.290 nan 0.000 0.531 27 D N 0.441 120.794 120.400 -0.079 0.000 2.280 27 D HA 0.539 5.179 4.640 -0.000 0.000 0.243 27 D C -0.564 175.713 176.300 -0.039 0.000 1.129 27 D CA -2.125 51.842 54.000 -0.056 0.000 0.848 27 D CB 1.513 42.282 40.800 -0.052 0.000 1.107 27 D HN 0.105 nan 8.370 nan 0.000 0.471 28 P HA 0.248 nan 4.420 nan 0.000 0.251 28 P C 0.160 177.451 177.300 -0.015 0.000 1.223 28 P CA -0.015 63.075 63.100 -0.016 0.000 0.796 28 P CB 0.807 32.503 31.700 -0.007 0.000 1.068 29 G N -0.864 107.925 108.800 -0.019 0.000 2.649 29 G HA2 0.373 4.333 3.960 -0.000 0.000 0.290 29 G HA3 0.373 4.333 3.960 -0.000 0.000 0.290 29 G C 0.269 175.157 174.900 -0.021 0.000 1.426 29 G CA -0.518 44.573 45.100 -0.015 0.000 0.794 29 G HN -0.262 nan 8.290 nan 0.000 0.483 30 I N 0.162 120.723 120.570 -0.016 0.000 2.099 30 I HA -0.115 4.054 4.170 -0.000 0.000 0.239 30 I C 2.480 178.588 176.117 -0.015 0.000 1.066 30 I CA 1.629 62.918 61.300 -0.018 0.000 1.324 30 I CB -0.996 36.999 38.000 -0.009 0.000 1.037 30 I HN 0.759 nan 8.210 nan 0.000 0.401 31 E N 0.072 120.267 120.200 -0.008 0.000 2.038 31 E HA -0.305 4.045 4.350 -0.000 0.000 0.195 31 E C 2.173 178.769 176.600 -0.007 0.000 1.000 31 E CA 1.589 57.986 56.400 -0.006 0.000 0.803 31 E CB -0.084 29.615 29.700 -0.002 0.000 0.750 31 E HN 0.342 nan 8.360 nan 0.000 0.448 32 Q N 0.351 120.146 119.800 -0.008 0.000 2.124 32 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 32 Q C 2.086 178.077 176.000 -0.015 0.000 0.977 32 Q CA 1.783 57.581 55.803 -0.009 0.000 0.850 32 Q CB -0.413 28.320 28.738 -0.007 0.000 0.901 32 Q HN 0.088 nan 8.270 nan 0.000 0.429 33 S N -0.863 114.822 115.700 -0.025 0.000 2.356 33 S HA -0.101 4.369 4.470 -0.000 0.000 0.223 33 S C 1.779 176.359 174.600 -0.034 0.000 1.032 33 S CA 1.259 59.435 58.200 -0.039 0.000 1.005 33 S CB -0.325 62.842 63.200 -0.056 0.000 0.867 33 S HN 0.507 nan 8.310 nan 0.000 0.449 34 L N 0.842 122.052 121.223 -0.022 0.000 2.042 34 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 34 L C 2.659 179.531 176.870 0.003 0.000 1.076 34 L CA 1.487 56.321 54.840 -0.009 0.000 0.749 34 L CB -0.448 41.611 42.059 -0.001 0.000 0.893 34 L HN 0.297 nan 8.230 nan 0.000 0.432 35 K N 0.120 120.521 120.400 0.002 0.000 2.057 35 K HA -0.131 4.189 4.320 -0.000 0.000 0.206 35 K C 2.081 178.684 176.600 0.005 0.000 1.050 35 K CA 1.251 57.543 56.287 0.008 0.000 0.935 35 K CB -0.214 32.289 32.500 0.006 0.000 0.715 35 K HN 0.209 nan 8.250 nan 0.000 0.439 36 I N 1.226 121.792 120.570 -0.006 0.000 2.118 36 I HA -0.339 3.831 4.170 -0.000 0.000 0.241 36 I C 2.308 178.415 176.117 -0.018 0.000 1.070 36 I CA 1.502 62.797 61.300 -0.009 0.000 1.327 36 I CB -0.292 37.696 38.000 -0.020 0.000 1.034 36 I HN 0.127 nan 8.210 nan 0.000 0.405 37 I N 0.368 120.918 120.570 -0.034 0.000 2.226 37 I HA -0.307 3.862 4.170 -0.000 0.000 0.245 37 I C 2.059 178.139 176.117 -0.062 0.000 1.100 37 I CA 1.383 62.647 61.300 -0.060 0.000 1.374 37 I CB -0.466 37.493 38.000 -0.069 0.000 1.057 37 I HN 0.232 nan 8.210 nan 0.000 0.413 38 D N 0.322 120.718 120.400 -0.006 0.000 2.144 38 D HA -0.145 4.495 4.640 -0.000 0.000 0.199 38 D C 2.226 178.530 176.300 0.007 0.000 0.984 38 D CA 1.492 55.512 54.000 0.034 0.000 0.834 38 D CB -0.311 40.549 40.800 0.100 0.000 0.955 38 D HN 0.269 nan 8.370 nan 0.000 0.465 39 T N 0.955 115.514 114.554 0.008 0.000 2.777 39 T HA -0.051 4.299 4.350 -0.000 0.000 0.266 39 T C 2.211 176.917 174.700 0.011 0.000 1.040 39 T CA 0.511 62.620 62.100 0.015 0.000 1.141 39 T CB -0.198 68.683 68.868 0.023 0.000 0.868 39 T HN 0.135 nan 8.240 nan 0.000 0.444 40 L N 0.288 121.510 121.223 -0.002 0.000 2.046 40 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 40 L C 2.445 179.301 176.870 -0.024 0.000 1.077 40 L CA 1.290 56.135 54.840 0.009 0.000 0.747 40 L CB -0.661 41.391 42.059 -0.012 0.000 0.896 40 L HN 0.262 nan 8.230 nan 0.000 0.432 41 I N -0.134 120.381 120.570 -0.092 0.000 2.252 41 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 41 I C 2.174 178.255 176.117 -0.060 0.000 1.102 41 I CA 1.460 62.675 61.300 -0.140 0.000 1.385 41 I CB -0.307 37.483 38.000 -0.350 0.000 1.064 41 I HN 0.249 nan 8.210 nan 0.000 0.414 42 D N 1.004 121.390 120.400 -0.023 0.000 2.144 42 D HA -0.135 4.505 4.640 -0.000 0.000 0.199 42 D C 2.093 178.398 176.300 0.008 0.000 0.984 42 D CA 1.242 55.248 54.000 0.009 0.000 0.834 42 D CB 0.100 40.915 40.800 0.025 0.000 0.955 42 D HN 0.289 nan 8.370 nan 0.000 0.465 43 A N -0.996 121.831 122.820 0.012 0.000 2.168 43 A HA 0.355 4.674 4.320 -0.000 0.000 0.215 43 A C 1.788 179.381 177.584 0.015 0.000 1.152 43 A CA 1.306 53.353 52.037 0.017 0.000 0.716 43 A CB -0.284 18.737 19.000 0.035 0.000 0.794 43 A HN 0.448 nan 8.150 nan 0.000 0.465 44 G N -2.656 106.154 108.800 0.018 0.000 2.173 44 G HA2 0.240 4.200 3.960 -0.000 0.000 0.142 44 G HA3 0.240 4.200 3.960 -0.000 0.000 0.142 44 G C 0.298 175.231 174.900 0.055 0.000 1.019 44 G CA -0.044 45.069 45.100 0.022 0.000 0.699 44 G HN 1.449 nan 8.290 nan 0.000 0.495 45 A N 0.504 123.356 122.820 0.054 0.000 2.566 45 A HA 0.432 4.751 4.320 -0.000 0.000 0.245 45 A C 1.230 178.782 177.584 -0.053 0.000 1.056 45 A CA 1.130 53.177 52.037 0.016 0.000 0.757 45 A CB 0.236 19.200 19.000 -0.061 0.000 0.979 45 A HN 0.254 nan 8.150 nan 0.000 0.508 46 D N 0.945 121.306 120.400 -0.066 0.000 2.289 46 D HA 0.294 4.933 4.640 -0.000 0.000 0.207 46 D C 0.767 176.960 176.300 -0.177 0.000 0.966 46 D CA 1.715 55.650 54.000 -0.109 0.000 0.868 46 D CB 0.303 41.046 40.800 -0.095 0.000 0.943 46 D HN 0.766 nan 8.370 nan 0.000 0.514 47 A N -0.216 122.491 122.820 -0.189 0.000 2.581 47 A HA 0.663 4.983 4.320 -0.000 0.000 0.290 47 A C -1.799 175.681 177.584 -0.174 0.000 1.119 47 A CA -0.621 51.296 52.037 -0.200 0.000 0.670 47 A CB 0.928 19.811 19.000 -0.194 0.000 1.280 47 A HN 0.028 nan 8.150 nan 0.000 0.425 48 L N 0.435 121.581 121.223 -0.128 0.000 2.381 48 L HA 0.617 4.957 4.340 -0.000 0.000 0.268 48 L C -0.264 176.596 176.870 -0.016 0.000 0.997 48 L CA -0.414 54.364 54.840 -0.103 0.000 0.818 48 L CB 2.184 44.172 42.059 -0.118 0.000 1.310 48 L HN 0.867 nan 8.230 nan 0.000 0.416 49 E N 3.436 123.642 120.200 0.010 0.000 2.158 49 E HA 0.600 4.950 4.350 -0.000 0.000 0.271 49 E C -1.711 174.867 176.600 -0.037 0.000 0.911 49 E CA -0.593 55.887 56.400 0.134 0.000 0.767 49 E CB 1.614 31.508 29.700 0.323 0.000 1.120 49 E HN 0.469 nan 8.360 nan 0.000 0.405 50 L N 3.414 124.604 121.223 -0.056 0.000 2.376 50 L HA 0.507 4.847 4.340 -0.000 0.000 0.275 50 L C 0.316 177.111 176.870 -0.125 0.000 0.987 50 L CA -0.985 53.706 54.840 -0.249 0.000 0.828 50 L CB 2.053 44.007 42.059 -0.176 0.000 1.249 50 L HN 0.598 nan 8.230 nan 0.000 0.409 51 G N 2.390 111.049 108.800 -0.235 0.000 2.372 51 G HA2 0.491 4.451 3.960 -0.000 0.000 0.283 51 G HA3 0.491 4.451 3.960 -0.000 0.000 0.283 51 G C -0.493 174.406 174.900 -0.003 0.000 1.177 51 G CA -0.320 44.836 45.100 0.094 0.000 0.842 51 G HN 0.284 nan 8.290 nan 0.000 0.503 52 V N 4.931 124.875 119.914 0.049 0.000 2.364 52 V HA 0.210 4.329 4.120 -0.000 0.000 0.272 52 V C -1.810 174.332 176.094 0.079 0.000 1.036 52 V CA -1.412 60.898 62.300 0.017 0.000 0.880 52 V CB 1.523 33.363 31.823 0.028 0.000 0.991 52 V HN 0.590 nan 8.190 nan 0.000 0.460 53 P HA 0.090 nan 4.420 nan 0.000 0.261 53 P C -0.952 176.447 177.300 0.166 0.000 1.183 53 P CA 0.301 63.274 63.100 -0.212 0.000 0.761 53 P CB 0.110 31.288 31.700 -0.868 0.000 0.785 54 F N 2.217 122.270 119.950 0.172 0.000 2.563 54 F HA 0.318 4.845 4.527 -0.000 0.000 0.316 54 F C 1.403 177.411 175.800 0.345 0.000 1.076 54 F CA -0.808 57.363 58.000 0.286 0.000 0.921 54 F CB 1.570 40.615 39.000 0.075 0.000 1.209 54 F HN 0.295 nan 8.300 nan 0.000 0.462 55 S N 0.909 116.266 115.700 -0.571 0.000 2.399 55 S HA -0.057 4.413 4.470 -0.000 0.000 0.231 55 S C 0.039 174.271 174.600 -0.614 0.000 1.022 55 S CA 1.355 59.189 58.200 -0.611 0.000 0.983 55 S CB -0.230 62.566 63.200 -0.673 0.000 0.803 55 S HN 0.648 nan 8.310 nan 0.000 0.480 56 D N 2.380 122.159 120.400 -1.035 0.000 2.552 56 D HA 0.256 4.895 4.640 -0.000 0.000 0.285 56 D C -3.001 173.098 176.300 -0.334 0.000 1.206 56 D CA -1.042 52.642 54.000 -0.528 0.000 0.826 56 D CB 1.570 42.122 40.800 -0.414 0.000 1.179 56 D HN 0.311 nan 8.370 nan 0.000 0.508 57 P HA 0.103 nan 4.420 nan 0.000 0.247 57 P C 1.036 178.231 177.300 -0.174 0.000 1.756 57 P CA -0.496 62.240 63.100 -0.606 0.000 1.117 57 P CB 0.228 31.780 31.700 -0.248 0.000 1.869 58 L N -0.330 120.854 121.223 -0.064 0.000 2.610 58 L HA 0.320 4.660 4.340 -0.000 0.000 0.232 58 L C 1.604 178.552 176.870 0.130 0.000 1.149 58 L CA 1.017 55.891 54.840 0.058 0.000 0.872 58 L CB -1.355 40.740 42.059 0.059 0.000 0.992 58 L HN 0.145 nan 8.230 nan 0.000 0.447 59 A N -1.617 121.357 122.820 0.257 0.000 2.390 59 A HA 0.237 4.557 4.320 -0.000 0.000 0.232 59 A C 0.128 177.779 177.584 0.111 0.000 1.233 59 A CA -0.265 51.866 52.037 0.156 0.000 0.907 59 A CB -0.269 18.790 19.000 0.099 0.000 0.967 59 A HN 0.341 nan 8.150 nan 0.000 0.512 60 D N 0.758 121.246 120.400 0.147 0.000 2.264 60 D HA 0.458 5.098 4.640 -0.000 0.000 0.250 60 D C 0.758 177.081 176.300 0.039 0.000 1.113 60 D CA 0.362 54.409 54.000 0.078 0.000 0.871 60 D CB 1.432 42.298 40.800 0.110 0.000 1.167 60 D HN 0.221 nan 8.370 nan 0.000 0.447 61 G N 1.841 110.650 108.800 0.016 0.000 2.653 61 G HA2 0.198 4.158 3.960 -0.000 0.000 0.265 61 G HA3 0.198 4.158 3.960 -0.000 0.000 0.265 61 G C -1.509 173.404 174.900 0.022 0.000 1.237 61 G CA -0.905 44.204 45.100 0.016 0.000 0.946 61 G HN 0.257 nan 8.290 nan 0.000 0.522 62 P HA -0.099 nan 4.420 nan 0.000 0.216 62 P C 2.042 179.359 177.300 0.028 0.000 1.150 62 P CA 1.777 64.890 63.100 0.021 0.000 0.843 62 P CB 0.013 31.722 31.700 0.016 0.000 0.787 63 T N -0.241 114.330 114.554 0.028 0.000 2.708 63 T HA -0.111 4.239 4.350 -0.000 0.000 0.266 63 T C 1.683 176.417 174.700 0.058 0.000 1.037 63 T CA 1.141 63.263 62.100 0.036 0.000 1.146 63 T CB -0.670 68.218 68.868 0.033 0.000 0.865 63 T HN -0.045 nan 8.240 nan 0.000 0.435 64 I N 1.547 122.154 120.570 0.062 0.000 2.252 64 I HA -0.090 4.079 4.170 -0.000 0.000 0.245 64 I C 2.513 178.685 176.117 0.092 0.000 1.102 64 I CA 1.130 62.490 61.300 0.100 0.000 1.385 64 I CB -1.525 36.511 38.000 0.059 0.000 1.064 64 I HN 0.345 nan 8.210 nan 0.000 0.414 65 Q N 0.726 120.565 119.800 0.065 0.000 2.077 65 Q HA -0.239 4.101 4.340 -0.000 0.000 0.206 65 Q C 1.953 177.989 176.000 0.060 0.000 0.989 65 Q CA 1.813 57.651 55.803 0.057 0.000 0.853 65 Q CB -0.204 28.555 28.738 0.036 0.000 0.907 65 Q HN 0.511 nan 8.270 nan 0.000 0.418 66 N N -0.012 118.718 118.700 0.051 0.000 2.309 66 N HA -0.074 4.665 4.740 -0.000 0.000 0.182 66 N C 1.445 176.983 175.510 0.045 0.000 1.018 66 N CA 1.123 54.200 53.050 0.045 0.000 0.876 66 N CB -0.264 38.243 38.487 0.034 0.000 0.972 66 N HN 0.254 nan 8.380 nan 0.000 0.434 67 A N 1.478 124.331 122.820 0.054 0.000 1.898 67 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 67 A C 2.035 179.622 177.584 0.005 0.000 1.181 67 A CA 1.177 53.239 52.037 0.042 0.000 0.620 67 A CB -0.423 18.628 19.000 0.085 0.000 0.819 67 A HN 0.209 nan 8.150 nan 0.000 0.442 68 N N -0.025 118.685 118.700 0.017 0.000 2.104 68 N HA -0.135 4.605 4.740 -0.000 0.000 0.190 68 N C 1.506 177.005 175.510 -0.018 0.000 1.024 68 N CA 1.255 54.266 53.050 -0.065 0.000 0.853 68 N CB -0.470 38.041 38.487 0.040 0.000 1.008 68 N HN 0.289 nan 8.380 nan 0.000 0.424 69 L N 1.838 123.124 121.223 0.105 0.000 2.046 69 L HA -0.047 4.293 4.340 -0.000 0.000 0.208 69 L C 2.317 179.252 176.870 0.107 0.000 1.077 69 L CA 1.339 56.278 54.840 0.164 0.000 0.747 69 L CB -0.759 41.364 42.059 0.106 0.000 0.896 69 L HN 0.115 nan 8.230 nan 0.000 0.432 70 R N -0.990 119.537 120.500 0.046 0.000 2.083 70 R HA -0.159 4.181 4.340 -0.000 0.000 0.237 70 R C 2.181 178.483 176.300 0.004 0.000 1.137 70 R CA 1.422 57.537 56.100 0.025 0.000 0.951 70 R CB -0.599 29.707 30.300 0.009 0.000 0.851 70 R HN 0.389 nan 8.270 nan 0.000 0.434 71 A N 0.726 123.508 122.820 -0.063 0.000 1.908 71 A HA -0.163 4.156 4.320 -0.000 0.000 0.218 71 A C 1.874 179.400 177.584 -0.096 0.000 1.181 71 A CA 1.294 53.249 52.037 -0.135 0.000 0.627 71 A CB -0.541 18.297 19.000 -0.269 0.000 0.818 71 A HN 0.188 nan 8.150 nan 0.000 0.445 72 F N 0.030 119.988 119.950 0.013 0.000 2.206 72 F HA 0.025 4.552 4.527 -0.000 0.000 0.298 72 F C 2.751 178.553 175.800 0.004 0.000 1.090 72 F CA 0.350 58.355 58.000 0.008 0.000 1.323 72 F CB -0.787 38.211 39.000 -0.003 0.000 1.028 72 F HN 0.255 nan 8.300 nan 0.000 0.492 73 A N -0.150 122.780 122.820 0.183 0.000 1.978 73 A HA -0.047 4.273 4.320 -0.000 0.000 0.220 73 A C 2.258 179.887 177.584 0.075 0.000 1.170 73 A CA 1.657 53.754 52.037 0.101 0.000 0.636 73 A CB -1.113 17.928 19.000 0.068 0.000 0.810 73 A HN 0.254 nan 8.150 nan 0.000 0.448 74 A N -1.874 120.985 122.820 0.064 0.000 2.251 74 A HA 0.426 4.746 4.320 -0.000 0.000 0.209 74 A C 1.697 179.314 177.584 0.056 0.000 1.187 74 A CA 1.095 53.158 52.037 0.042 0.000 0.823 74 A CB -0.921 18.088 19.000 0.016 0.000 0.846 74 A HN 1.888 nan 8.150 nan 0.000 0.486 75 G N -1.103 107.755 108.800 0.097 0.000 2.147 75 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.244 75 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.244 75 G C 0.157 175.124 174.900 0.112 0.000 1.005 75 G CA 0.132 45.299 45.100 0.111 0.000 0.713 75 G HN 0.729 nan 8.290 nan 0.000 0.515 76 V N 1.943 121.910 119.914 0.087 0.000 2.521 76 V HA 0.522 4.641 4.120 -0.000 0.000 0.286 76 V C 1.190 177.339 176.094 0.092 0.000 1.034 76 V CA 0.833 63.152 62.300 0.032 0.000 1.045 76 V CB 0.944 32.726 31.823 -0.069 0.000 0.974 76 V HN 0.803 nan 8.190 nan 0.000 0.480 77 T N 3.106 117.718 114.554 0.096 0.000 2.942 77 T HA 0.486 4.835 4.350 -0.000 0.000 0.289 77 T C -1.992 172.782 174.700 0.123 0.000 1.044 77 T CA -2.168 60.019 62.100 0.145 0.000 1.023 77 T CB 2.059 71.008 68.868 0.135 0.000 1.123 77 T HN 0.330 nan 8.240 nan 0.000 0.512 78 P HA -0.055 nan 4.420 nan 0.000 0.216 78 P C 1.659 179.104 177.300 0.242 0.000 1.150 78 P CA 1.557 64.774 63.100 0.195 0.000 0.843 78 P CB -0.275 31.591 31.700 0.277 0.000 0.787 79 A N -0.299 122.646 122.820 0.209 0.000 1.908 79 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 79 A C 2.234 179.909 177.584 0.151 0.000 1.181 79 A CA 1.736 53.886 52.037 0.188 0.000 0.627 79 A CB -1.333 17.737 19.000 0.117 0.000 0.818 79 A HN 0.218 nan 8.150 nan 0.000 0.445 80 Q N -1.212 118.649 119.800 0.100 0.000 2.167 80 Q HA -0.147 4.192 4.340 -0.000 0.000 0.202 80 Q C 2.264 178.285 176.000 0.034 0.000 0.970 80 Q CA 1.412 57.252 55.803 0.060 0.000 0.855 80 Q CB -0.437 28.326 28.738 0.041 0.000 0.911 80 Q HN 0.760 nan 8.270 nan 0.000 0.438 81 C N -0.143 119.162 119.300 0.008 0.000 2.429 81 C HA -0.136 4.323 4.460 -0.000 0.000 0.277 81 C C 2.255 177.166 174.990 -0.133 0.000 1.262 81 C CA 0.543 59.505 59.018 -0.095 0.000 1.733 81 C CB -0.976 26.665 27.740 -0.166 0.000 2.010 81 C HN 0.443 nan 8.230 nan 0.000 0.483 82 F N 1.245 121.182 119.950 -0.020 0.000 2.234 82 F HA -0.078 4.448 4.527 -0.001 0.000 0.299 82 F C 2.306 178.084 175.800 -0.037 0.000 1.087 82 F CA 1.521 59.493 58.000 -0.046 0.000 1.340 82 F CB -0.607 38.351 39.000 -0.070 0.000 1.031 82 F HN 0.353 nan 8.300 nan 0.000 0.500 83 E N -0.265 120.019 120.200 0.140 0.000 2.077 83 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 83 E C 2.224 178.846 176.600 0.036 0.000 0.989 83 E CA 1.486 57.929 56.400 0.072 0.000 0.800 83 E CB -0.258 29.473 29.700 0.051 0.000 0.746 83 E HN 0.398 nan 8.360 nan 0.000 0.452 84 M N 0.423 120.030 119.600 0.011 0.000 2.080 84 M HA -0.195 4.285 4.480 -0.000 0.000 0.260 84 M C 2.345 178.636 176.300 -0.015 0.000 1.068 84 M CA 1.441 56.733 55.300 -0.013 0.000 1.109 84 M CB -0.374 32.201 32.600 -0.042 0.000 1.342 84 M HN 0.127 nan 8.290 nan 0.000 0.405 85 L N -0.108 121.097 121.223 -0.031 0.000 2.042 85 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 85 L C 2.869 179.750 176.870 0.018 0.000 1.076 85 L CA 1.278 56.102 54.840 -0.026 0.000 0.749 85 L CB -0.927 41.093 42.059 -0.065 0.000 0.893 85 L HN 0.320 nan 8.230 nan 0.000 0.432 86 A N -0.085 122.760 122.820 0.042 0.000 1.908 86 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 86 A C 2.216 179.811 177.584 0.018 0.000 1.181 86 A CA 1.916 53.975 52.037 0.036 0.000 0.627 86 A CB -0.699 18.324 19.000 0.039 0.000 0.818 86 A HN 0.347 nan 8.150 nan 0.000 0.445 87 L N -0.202 121.029 121.223 0.014 0.000 2.093 87 L HA -0.036 4.303 4.340 -0.000 0.000 0.208 87 L C 2.167 179.044 176.870 0.012 0.000 1.085 87 L CA 1.572 56.415 54.840 0.005 0.000 0.755 87 L CB -0.406 41.654 42.059 0.003 0.000 0.904 87 L HN 0.421 nan 8.230 nan 0.000 0.435 88 I N -0.639 119.951 120.570 0.033 0.000 2.179 88 I HA -0.287 3.883 4.170 -0.000 0.000 0.242 88 I C 2.656 178.836 176.117 0.106 0.000 1.088 88 I CA 1.281 62.637 61.300 0.093 0.000 1.357 88 I CB -0.374 37.659 38.000 0.055 0.000 1.051 88 I HN 0.270 nan 8.210 nan 0.000 0.409 89 R N 1.594 122.124 120.500 0.049 0.000 2.081 89 R HA -0.185 4.155 4.340 -0.000 0.000 0.235 89 R C 1.943 178.249 176.300 0.009 0.000 1.131 89 R CA 1.706 57.828 56.100 0.036 0.000 0.960 89 R CB -0.524 29.789 30.300 0.022 0.000 0.856 89 R HN 0.377 nan 8.270 nan 0.000 0.436 90 E N -0.183 120.011 120.200 -0.010 0.000 2.204 90 E HA -0.152 4.197 4.350 -0.000 0.000 0.195 90 E C 1.685 178.233 176.600 -0.087 0.000 0.990 90 E CA 1.205 57.584 56.400 -0.036 0.000 0.821 90 E CB 0.063 29.745 29.700 -0.030 0.000 0.750 90 E HN 0.351 nan 8.360 nan 0.000 0.477 91 K N -0.387 119.925 120.400 -0.147 0.000 2.211 91 K HA 0.032 4.352 4.320 -0.000 0.000 0.201 91 K C 0.231 176.518 176.600 -0.522 0.000 1.052 91 K CA 0.610 56.673 56.287 -0.373 0.000 0.973 91 K CB 0.427 32.605 32.500 -0.537 0.000 0.766 91 K HN 0.141 nan 8.250 nan 0.000 0.466 92 H N 0.335 119.388 119.070 -0.030 0.000 2.917 92 H HA 0.130 4.686 4.556 -0.000 0.000 0.279 92 H C -2.152 173.151 175.328 -0.042 0.000 1.211 92 H CA -1.670 54.355 56.048 -0.037 0.000 1.534 92 H CB 1.507 31.242 29.762 -0.044 0.000 1.581 92 H HN 0.023 nan 8.280 nan 0.000 0.510 93 P HA -0.073 nan 4.420 nan 0.000 0.229 93 P C 1.244 178.541 177.300 -0.004 0.000 1.160 93 P CA 0.868 63.973 63.100 0.009 0.000 0.777 93 P CB 0.385 32.082 31.700 -0.006 0.000 0.814 94 T N -4.044 110.505 114.554 -0.008 0.000 2.971 94 T HA 0.188 4.538 4.350 -0.000 0.000 0.252 94 T C 0.909 175.553 174.700 -0.094 0.000 1.022 94 T CA -0.319 61.754 62.100 -0.046 0.000 0.980 94 T CB -0.568 68.275 68.868 -0.041 0.000 1.044 94 T HN -0.020 nan 8.240 nan 0.000 0.501 95 I N 3.935 124.453 120.570 -0.086 0.000 2.598 95 I HA 0.255 4.425 4.170 -0.000 0.000 0.284 95 I C -2.555 173.435 176.117 -0.212 0.000 1.140 95 I CA -2.559 58.651 61.300 -0.151 0.000 1.420 95 I CB 1.055 38.967 38.000 -0.147 0.000 1.387 95 I HN 0.001 nan 8.210 nan 0.000 0.553 96 P HA 0.210 nan 4.420 nan 0.000 0.271 96 P C -1.004 176.118 177.300 -0.297 0.000 1.216 96 P CA 0.251 63.033 63.100 -0.530 0.000 0.771 96 P CB 0.460 31.464 31.700 -1.160 0.000 0.864 97 I N 2.586 123.060 120.570 -0.160 0.000 2.410 97 I HA 0.473 4.643 4.170 -0.000 0.000 0.286 97 I C 0.634 176.820 176.117 0.115 0.000 1.009 97 I CA -0.346 60.939 61.300 -0.026 0.000 1.111 97 I CB 2.002 39.985 38.000 -0.028 0.000 1.262 97 I HN 0.350 nan 8.210 nan 0.000 0.443 98 G N 6.795 115.709 108.800 0.190 0.000 2.420 98 G HA2 0.758 4.718 3.960 -0.000 0.000 0.331 98 G HA3 0.758 4.718 3.960 -0.000 0.000 0.331 98 G C -0.915 174.084 174.900 0.165 0.000 1.168 98 G CA -0.565 44.699 45.100 0.273 0.000 0.936 98 G HN 0.394 nan 8.290 nan 0.000 0.479 99 L N 1.678 122.990 121.223 0.147 0.000 2.331 99 L HA 0.479 4.819 4.340 -0.000 0.000 0.275 99 L C -0.481 176.456 176.870 0.113 0.000 1.022 99 L CA -1.081 53.819 54.840 0.099 0.000 0.812 99 L CB 1.995 44.103 42.059 0.081 0.000 1.257 99 L HN 0.179 nan 8.230 nan 0.000 0.435 100 L N 4.316 125.613 121.223 0.123 0.000 2.276 100 L HA 0.502 4.842 4.340 -0.000 0.000 0.286 100 L C -0.764 176.101 176.870 -0.008 0.000 1.024 100 L CA -0.096 54.786 54.840 0.069 0.000 0.826 100 L CB 1.259 43.447 42.059 0.214 0.000 1.211 100 L HN 0.605 nan 8.230 nan 0.000 0.422 101 M N 4.520 124.026 119.600 -0.156 0.000 2.664 101 M HA 0.416 4.896 4.480 -0.000 0.000 0.314 101 M C -1.043 174.971 176.300 -0.476 0.000 1.200 101 M CA -0.566 54.612 55.300 -0.203 0.000 0.916 101 M CB 1.900 34.367 32.600 -0.221 0.000 1.717 101 M HN 0.312 nan 8.290 nan 0.000 0.470 102 Y N -0.620 119.477 120.300 -0.340 0.000 2.420 102 Y HA 0.503 5.053 4.550 -0.000 0.000 0.334 102 Y C 1.284 176.881 175.900 -0.505 0.000 1.094 102 Y CA -0.241 57.568 58.100 -0.485 0.000 1.126 102 Y CB 1.531 39.498 38.460 -0.822 0.000 1.217 102 Y HN 0.870 nan 8.280 nan 0.000 0.462 103 A N 1.871 124.530 122.820 -0.270 0.000 1.917 103 A HA -0.291 4.028 4.320 -0.000 0.000 0.219 103 A C 1.937 179.485 177.584 -0.060 0.000 1.182 103 A CA 2.442 54.369 52.037 -0.185 0.000 0.633 103 A CB -0.642 18.260 19.000 -0.165 0.000 0.819 103 A HN 0.907 nan 8.150 nan 0.000 0.448 104 N N -0.143 118.477 118.700 -0.134 0.000 2.166 104 N HA -0.061 4.679 4.740 -0.000 0.000 0.186 104 N C 1.487 177.018 175.510 0.034 0.000 1.019 104 N CA 1.340 54.408 53.050 0.031 0.000 0.856 104 N CB -0.361 38.204 38.487 0.130 0.000 0.993 104 N HN 0.505 nan 8.380 nan 0.000 0.426 105 L N -0.722 120.415 121.223 -0.143 0.000 2.201 105 L HA -0.064 4.275 4.340 -0.000 0.000 0.212 105 L C 1.863 178.623 176.870 -0.184 0.000 1.105 105 L CA 0.455 55.258 54.840 -0.061 0.000 0.775 105 L CB -0.186 41.844 42.059 -0.049 0.000 0.913 105 L HN 0.080 nan 8.230 nan 0.000 0.440 106 V N -0.992 118.690 119.914 -0.386 0.000 2.446 106 V HA -0.225 3.895 4.120 -0.000 0.000 0.244 106 V C 2.061 178.106 176.094 -0.082 0.000 1.039 106 V CA 1.439 63.345 62.300 -0.656 0.000 1.045 106 V CB -0.407 31.101 31.823 -0.526 0.000 0.681 106 V HN 0.328 nan 8.190 nan 0.000 0.459 107 F N 1.617 121.541 119.950 -0.045 0.000 2.367 107 F HA -0.010 4.516 4.527 -0.001 0.000 0.298 107 F C 2.129 177.939 175.800 0.016 0.000 1.094 107 F CA 1.212 59.215 58.000 0.006 0.000 1.409 107 F CB -0.325 38.716 39.000 0.067 0.000 1.064 107 F HN 0.197 nan 8.300 nan 0.000 0.528 108 N N 1.157 119.908 118.700 0.084 0.000 2.058 108 N HA -0.326 4.414 4.740 -0.000 0.000 0.200 108 N C 1.222 176.687 175.510 -0.076 0.000 1.033 108 N CA 2.189 55.266 53.050 0.044 0.000 0.880 108 N CB -0.526 38.026 38.487 0.108 0.000 1.069 108 N HN 0.212 nan 8.380 nan 0.000 0.461 109 N N -0.004 118.666 118.700 -0.051 0.000 2.273 109 N HA 0.240 4.980 4.740 -0.000 0.000 0.231 109 N C -1.117 174.328 175.510 -0.108 0.000 1.134 109 N CA 0.637 53.647 53.050 -0.067 0.000 0.856 109 N CB 0.237 38.716 38.487 -0.012 0.000 1.068 109 N HN 0.488 nan 8.380 nan 0.000 0.510 110 G N 0.682 109.362 108.800 -0.199 0.000 3.233 110 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.686 110 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.686 110 G C 0.747 175.599 174.900 -0.079 0.000 1.153 110 G CA -0.397 44.585 45.100 -0.195 0.000 0.853 110 G HN 0.146 nan 8.290 nan 0.000 0.582 111 I N 1.028 121.546 120.570 -0.087 0.000 2.163 111 I HA -0.168 4.002 4.170 -0.000 0.000 0.243 111 I C 2.502 178.741 176.117 0.203 0.000 1.085 111 I CA 1.923 63.255 61.300 0.053 0.000 1.347 111 I CB -0.201 37.748 38.000 -0.085 0.000 1.044 111 I HN 0.683 nan 8.210 nan 0.000 0.408 112 D N 0.842 121.308 120.400 0.111 0.000 2.104 112 D HA -0.188 4.452 4.640 -0.000 0.000 0.194 112 D C 2.199 178.500 176.300 0.002 0.000 0.994 112 D CA 1.663 55.744 54.000 0.136 0.000 0.830 112 D CB -0.034 40.837 40.800 0.118 0.000 0.959 112 D HN 0.328 nan 8.370 nan 0.000 0.452 113 A N -0.463 122.347 122.820 -0.016 0.000 1.940 113 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 113 A C 2.138 179.638 177.584 -0.139 0.000 1.176 113 A CA 1.234 53.219 52.037 -0.087 0.000 0.631 113 A CB -1.064 17.896 19.000 -0.067 0.000 0.814 113 A HN 0.400 nan 8.150 nan 0.000 0.446 114 F N -0.765 119.080 119.950 -0.174 0.000 2.075 114 F HA -0.176 4.350 4.527 -0.001 0.000 0.297 114 F C 2.115 177.745 175.800 -0.283 0.000 1.113 114 F CA 1.859 59.722 58.000 -0.229 0.000 1.218 114 F CB -0.393 38.476 39.000 -0.218 0.000 0.984 114 F HN 0.292 nan 8.300 nan 0.000 0.472 115 Y N 0.141 120.415 120.300 -0.044 0.000 2.293 115 Y HA -0.066 4.484 4.550 -0.000 0.000 0.291 115 Y C 2.562 178.166 175.900 -0.493 0.000 1.137 115 Y CA 1.097 59.095 58.100 -0.170 0.000 1.202 115 Y CB -1.180 37.292 38.460 0.020 0.000 0.990 115 Y HN 0.166 nan 8.280 nan 0.000 0.537 116 A N 0.110 122.526 122.820 -0.673 0.000 1.933 116 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 116 A C 2.193 179.597 177.584 -0.300 0.000 1.175 116 A CA 1.968 53.693 52.037 -0.518 0.000 0.628 116 A CB -0.554 18.226 19.000 -0.367 0.000 0.814 116 A HN 0.342 nan 8.150 nan 0.000 0.444 117 R N -0.362 119.878 120.500 -0.433 0.000 2.075 117 R HA -0.078 4.261 4.340 -0.000 0.000 0.232 117 R C 2.004 178.054 176.300 -0.416 0.000 1.126 117 R CA 1.971 57.733 56.100 -0.562 0.000 0.963 117 R CB -1.383 28.311 30.300 -1.011 0.000 0.858 117 R HN 0.532 nan 8.270 nan 0.000 0.435 118 C N 0.429 119.528 119.300 -0.335 0.000 2.398 118 C HA -0.108 4.352 4.460 -0.000 0.000 0.276 118 C C 2.505 177.507 174.990 0.021 0.000 1.222 118 C CA 1.320 60.320 59.018 -0.030 0.000 1.746 118 C CB -0.867 26.847 27.740 -0.042 0.000 2.039 118 C HN 0.662 nan 8.230 nan 0.000 0.470 119 E N 0.303 120.507 120.200 0.006 0.000 2.072 119 E HA -0.273 4.077 4.350 -0.000 0.000 0.191 119 E C 2.249 178.865 176.600 0.026 0.000 0.985 119 E CA 1.178 57.614 56.400 0.060 0.000 0.801 119 E CB -0.291 29.480 29.700 0.119 0.000 0.750 119 E HN 0.712 nan 8.360 nan 0.000 0.452 120 Q N 0.375 120.162 119.800 -0.023 0.000 2.084 120 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 120 Q C 2.217 178.214 176.000 -0.005 0.000 0.978 120 Q CA 2.114 57.900 55.803 -0.028 0.000 0.844 120 Q CB 0.043 28.733 28.738 -0.079 0.000 0.898 120 Q HN 0.380 nan 8.270 nan 0.000 0.426 121 V N -3.895 116.028 119.914 0.015 0.000 3.129 121 V HA 0.330 4.449 4.120 -0.000 0.000 0.259 121 V C 1.128 177.250 176.094 0.048 0.000 1.116 121 V CA 0.988 63.320 62.300 0.054 0.000 1.127 121 V CB 0.023 31.930 31.823 0.139 0.000 0.742 121 V HN 0.465 nan 8.190 nan 0.000 0.474 122 G N -0.113 108.715 108.800 0.047 0.000 2.131 122 G HA2 -0.165 3.794 3.960 -0.000 0.000 0.201 122 G HA3 -0.165 3.794 3.960 -0.000 0.000 0.201 122 G C -0.071 174.856 174.900 0.046 0.000 1.000 122 G CA -0.095 45.029 45.100 0.041 0.000 0.680 122 G HN 0.690 nan 8.290 nan 0.000 0.514 123 V N 0.731 120.686 119.914 0.067 0.000 2.811 123 V HA 0.253 4.373 4.120 -0.000 0.000 0.302 123 V C 1.133 177.297 176.094 0.117 0.000 1.063 123 V CA 0.751 63.100 62.300 0.081 0.000 1.088 123 V CB 1.363 33.240 31.823 0.091 0.000 0.982 123 V HN 0.349 nan 8.190 nan 0.000 0.485 124 D N 1.149 121.637 120.400 0.148 0.000 2.380 124 D HA 0.113 4.753 4.640 -0.000 0.000 0.212 124 D C 0.638 177.148 176.300 0.350 0.000 1.021 124 D CA 0.754 54.889 54.000 0.224 0.000 0.884 124 D CB 0.967 41.856 40.800 0.147 0.000 1.001 124 D HN 0.673 nan 8.370 nan 0.000 0.506 125 S N -0.399 115.508 115.700 0.346 0.000 2.570 125 S HA 0.610 5.080 4.470 -0.000 0.000 0.270 125 S C -1.114 173.619 174.600 0.222 0.000 1.149 125 S CA -0.741 57.623 58.200 0.273 0.000 0.837 125 S CB 2.588 65.928 63.200 0.233 0.000 1.124 125 S HN -0.166 nan 8.310 nan 0.000 0.465 126 V N 1.870 121.883 119.914 0.165 0.000 2.668 126 V HA 0.501 4.621 4.120 -0.000 0.000 0.304 126 V C -1.014 175.072 176.094 -0.014 0.000 1.071 126 V CA -0.602 61.789 62.300 0.151 0.000 0.894 126 V CB 1.669 33.684 31.823 0.321 0.000 1.008 126 V HN 0.943 nan 8.190 nan 0.000 0.425 127 L N 5.776 126.957 121.223 -0.070 0.000 2.276 127 L HA 0.613 4.953 4.340 -0.000 0.000 0.286 127 L C -0.735 175.988 176.870 -0.246 0.000 1.024 127 L CA -0.534 54.184 54.840 -0.203 0.000 0.826 127 L CB 1.468 43.436 42.059 -0.151 0.000 1.211 127 L HN 0.516 nan 8.230 nan 0.000 0.422 128 V N 5.777 125.500 119.914 -0.319 0.000 2.353 128 V HA 0.213 4.333 4.120 -0.000 0.000 0.264 128 V C 1.195 177.032 176.094 -0.427 0.000 1.049 128 V CA 0.109 62.169 62.300 -0.401 0.000 0.896 128 V CB 0.760 32.287 31.823 -0.494 0.000 1.025 128 V HN 0.979 nan 8.190 nan 0.000 0.475 129 A N 4.090 126.589 122.820 -0.535 0.000 1.972 129 A HA -0.115 4.204 4.320 -0.000 0.000 0.219 129 A C 1.466 178.858 177.584 -0.320 0.000 1.169 129 A CA 1.629 53.369 52.037 -0.494 0.000 0.635 129 A CB -0.190 18.358 19.000 -0.753 0.000 0.810 129 A HN 0.893 nan 8.150 nan 0.000 0.446 130 D N -0.878 119.346 120.400 -0.294 0.000 2.525 130 D HA 0.249 4.888 4.640 -0.000 0.000 0.229 130 D C -0.451 175.742 176.300 -0.178 0.000 1.202 130 D CA -0.184 53.733 54.000 -0.139 0.000 0.828 130 D CB -0.173 40.629 40.800 0.003 0.000 1.008 130 D HN 0.049 nan 8.370 nan 0.000 0.493 131 V N 2.620 122.386 119.914 -0.248 0.000 2.304 131 V HA 0.338 4.457 4.120 -0.000 0.000 0.278 131 V C -2.066 173.979 176.094 -0.083 0.000 1.018 131 V CA -1.305 60.845 62.300 -0.250 0.000 0.814 131 V CB 1.657 33.137 31.823 -0.571 0.000 1.021 131 V HN 0.106 nan 8.190 nan 0.000 0.440 132 P HA 0.216 nan 4.420 nan 0.000 0.276 132 P C 1.275 178.602 177.300 0.044 0.000 1.261 132 P CA -0.233 62.879 63.100 0.021 0.000 0.800 132 P CB 1.436 33.133 31.700 -0.004 0.000 1.066 133 V N -1.303 118.607 119.914 -0.006 0.000 2.380 133 V HA -0.271 3.849 4.120 -0.000 0.000 0.251 133 V C 1.948 178.009 176.094 -0.055 0.000 1.063 133 V CA 2.036 64.257 62.300 -0.132 0.000 1.055 133 V CB -1.863 29.837 31.823 -0.205 0.000 0.657 133 V HN 0.363 nan 8.190 nan 0.000 0.455 134 E N 0.674 120.863 120.200 -0.018 0.000 2.160 134 E HA -0.142 4.207 4.350 -0.000 0.000 0.195 134 E C 2.066 178.668 176.600 0.003 0.000 0.991 134 E CA 1.522 57.919 56.400 -0.005 0.000 0.810 134 E CB -0.227 29.472 29.700 -0.002 0.000 0.742 134 E HN 0.696 nan 8.360 nan 0.000 0.466 135 E N -0.602 119.610 120.200 0.020 0.000 2.476 135 E HA 0.080 4.429 4.350 -0.000 0.000 0.196 135 E C 1.228 177.914 176.600 0.144 0.000 1.029 135 E CA 0.307 56.743 56.400 0.060 0.000 0.896 135 E CB 0.656 30.383 29.700 0.045 0.000 1.012 135 E HN 0.241 nan 8.360 nan 0.000 0.475 136 S N -0.059 115.707 115.700 0.109 0.000 2.496 136 S HA 0.114 4.583 4.470 -0.000 0.000 0.224 136 S C 2.126 176.854 174.600 0.212 0.000 0.996 136 S CA 0.499 58.837 58.200 0.231 0.000 0.927 136 S CB 0.181 63.552 63.200 0.285 0.000 0.774 136 S HN 0.176 nan 8.310 nan 0.000 0.524 137 A N 3.861 126.707 122.820 0.042 0.000 1.869 137 A HA -0.073 4.246 4.320 -0.000 0.000 0.218 137 A C 0.387 177.975 177.584 0.007 0.000 1.203 137 A CA 1.979 53.992 52.037 -0.039 0.000 0.638 137 A CB -1.951 17.007 19.000 -0.070 0.000 0.831 137 A HN 0.605 nan 8.150 nan 0.000 0.450 138 P HA -0.118 nan 4.420 nan 0.000 0.218 138 P C 1.139 178.347 177.300 -0.152 0.000 1.149 138 P CA 1.069 64.106 63.100 -0.105 0.000 0.817 138 P CB -0.247 31.333 31.700 -0.201 0.000 0.785 139 F N 1.448 121.419 119.950 0.034 0.000 2.098 139 F HA -0.064 4.463 4.527 -0.001 0.000 0.294 139 F C 2.868 178.571 175.800 -0.163 0.000 1.107 139 F CA 1.328 59.348 58.000 0.034 0.000 1.234 139 F CB -1.008 38.059 39.000 0.112 0.000 1.002 139 F HN -0.150 nan 8.300 nan 0.000 0.472 140 R N 0.660 121.237 120.500 0.129 0.000 2.096 140 R HA -0.164 4.176 4.340 -0.000 0.000 0.235 140 R C 1.806 178.063 176.300 -0.070 0.000 1.127 140 R CA 1.654 57.774 56.100 0.033 0.000 0.968 140 R CB -0.989 29.410 30.300 0.165 0.000 0.861 140 R HN 0.320 nan 8.270 nan 0.000 0.440 141 Q N 1.004 120.761 119.800 -0.071 0.000 2.050 141 Q HA -0.071 4.269 4.340 -0.000 0.000 0.202 141 Q C 2.425 178.359 176.000 -0.111 0.000 0.980 141 Q CA 1.928 57.683 55.803 -0.080 0.000 0.840 141 Q CB -0.214 28.486 28.738 -0.063 0.000 0.898 141 Q HN 0.546 nan 8.270 nan 0.000 0.424 142 A N 0.992 123.719 122.820 -0.154 0.000 1.933 142 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 142 A C 2.284 179.729 177.584 -0.232 0.000 1.175 142 A CA 1.571 53.541 52.037 -0.111 0.000 0.628 142 A CB -0.861 18.108 19.000 -0.052 0.000 0.814 142 A HN 0.401 nan 8.150 nan 0.000 0.444 143 A N -0.081 122.332 122.820 -0.678 0.000 1.877 143 A HA -0.066 4.254 4.320 -0.000 0.000 0.216 143 A C 2.155 179.683 177.584 -0.092 0.000 1.186 143 A CA 1.546 53.258 52.037 -0.541 0.000 0.620 143 A CB -0.674 18.049 19.000 -0.461 0.000 0.822 143 A HN 0.473 nan 8.150 nan 0.000 0.443 144 L N -1.096 120.075 121.223 -0.086 0.000 2.131 144 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 144 L C 2.783 179.625 176.870 -0.047 0.000 1.092 144 L CA 1.226 56.050 54.840 -0.027 0.000 0.759 144 L CB -0.485 41.563 42.059 -0.018 0.000 0.903 144 L HN 0.352 nan 8.230 nan 0.000 0.435 145 R N -0.601 119.836 120.500 -0.105 0.000 2.152 145 R HA -0.139 4.200 4.340 -0.000 0.000 0.232 145 R C 1.020 177.090 176.300 -0.383 0.000 1.117 145 R CA 1.154 57.103 56.100 -0.253 0.000 0.981 145 R CB -0.242 29.848 30.300 -0.351 0.000 0.870 145 R HN 0.503 nan 8.270 nan 0.000 0.451 146 H N -0.240 118.841 119.070 0.018 0.000 2.487 146 H HA 0.236 4.792 4.556 -0.001 0.000 0.290 146 H C -0.299 175.068 175.328 0.065 0.000 1.081 146 H CA -0.405 55.675 56.048 0.054 0.000 1.116 146 H CB 0.264 30.087 29.762 0.102 0.000 1.560 146 H HN 0.106 nan 8.280 nan 0.000 0.548 147 N N 0.929 119.690 118.700 0.102 0.000 2.735 147 N HA -0.153 4.587 4.740 -0.000 0.000 0.248 147 N C -0.920 174.675 175.510 0.141 0.000 1.083 147 N CA 0.576 53.685 53.050 0.100 0.000 0.703 147 N CB -1.019 37.518 38.487 0.084 0.000 1.005 147 N HN 0.332 nan 8.380 nan 0.000 0.550 148 I N 0.247 120.914 120.570 0.162 0.000 2.441 148 I HA 0.431 4.601 4.170 -0.000 0.000 0.295 148 I C 0.926 177.129 176.117 0.143 0.000 0.994 148 I CA -1.315 60.105 61.300 0.200 0.000 1.144 148 I CB 1.423 39.616 38.000 0.321 0.000 1.314 148 I HN 0.087 nan 8.210 nan 0.000 0.445 149 A N 9.074 131.985 122.820 0.150 0.000 2.404 149 A HA 0.544 4.863 4.320 -0.000 0.000 0.273 149 A C -2.303 175.283 177.584 0.004 0.000 1.144 149 A CA -1.047 51.032 52.037 0.069 0.000 0.806 149 A CB -0.430 18.595 19.000 0.042 0.000 1.080 149 A HN 0.425 nan 8.150 nan 0.000 0.509 150 P HA 0.273 nan 4.420 nan 0.000 0.287 150 P C -0.693 176.351 177.300 -0.427 0.000 1.294 150 P CA -0.107 62.868 63.100 -0.209 0.000 0.776 150 P CB 0.850 32.462 31.700 -0.147 0.000 0.889 151 I N 4.808 125.047 120.570 -0.551 0.000 2.331 151 I HA 0.341 4.510 4.170 -0.000 0.000 0.292 151 I C 0.363 176.016 176.117 -0.773 0.000 0.998 151 I CA -0.604 60.334 61.300 -0.604 0.000 1.267 151 I CB -0.343 37.321 38.000 -0.559 0.000 1.386 151 I HN 0.208 nan 8.210 nan 0.000 0.476 152 F N 5.604 125.479 119.950 -0.126 0.000 2.522 152 F HA 0.525 5.052 4.527 -0.001 0.000 0.324 152 F C 0.534 176.315 175.800 -0.031 0.000 1.077 152 F CA -0.756 57.202 58.000 -0.069 0.000 0.944 152 F CB 1.414 40.404 39.000 -0.018 0.000 1.175 152 F HN 0.189 nan 8.300 nan 0.000 0.468 153 I N 2.451 123.112 120.570 0.151 0.000 2.395 153 I HA 0.165 4.335 4.170 -0.000 0.000 0.289 153 I C -0.514 175.678 176.117 0.126 0.000 1.023 153 I CA -0.314 61.045 61.300 0.098 0.000 1.350 153 I CB 0.935 38.897 38.000 -0.062 0.000 1.409 153 I HN 0.525 nan 8.210 nan 0.000 0.507 154 C N 9.526 128.912 119.300 0.144 0.000 2.264 154 C HA 0.526 4.985 4.460 -0.000 0.000 0.324 154 C C -2.289 172.755 174.990 0.090 0.000 1.267 154 C CA -2.033 57.045 59.018 0.099 0.000 1.618 154 C CB 0.455 28.249 27.740 0.091 0.000 2.278 154 C HN 0.459 nan 8.230 nan 0.000 0.499 155 P HA 0.212 nan 4.420 nan 0.000 0.271 155 P C -2.026 175.307 177.300 0.054 0.000 1.218 155 P CA -1.216 61.916 63.100 0.053 0.000 0.780 155 P CB 0.336 32.058 31.700 0.037 0.000 0.901 156 P HA -0.115 nan 4.420 nan 0.000 0.222 156 P C 0.262 177.596 177.300 0.057 0.000 1.147 156 P CA 1.552 64.684 63.100 0.053 0.000 0.790 156 P CB 0.140 31.870 31.700 0.050 0.000 0.780 157 N N -0.565 118.165 118.700 0.051 0.000 2.480 157 N HA 0.244 4.984 4.740 -0.000 0.000 0.281 157 N C -0.238 175.301 175.510 0.048 0.000 1.381 157 N CA -0.385 52.697 53.050 0.054 0.000 0.903 157 N CB 0.147 38.662 38.487 0.046 0.000 1.274 157 N HN -0.009 nan 8.380 nan 0.000 0.505 158 A N 1.265 124.112 122.820 0.045 0.000 2.591 158 A HA -0.010 4.310 4.320 -0.000 0.000 0.244 158 A C 0.655 178.264 177.584 0.041 0.000 1.031 158 A CA 0.119 52.178 52.037 0.036 0.000 0.767 158 A CB -0.089 18.931 19.000 0.034 0.000 0.942 158 A HN 0.442 nan 8.150 nan 0.000 0.514 159 D N 1.510 121.928 120.400 0.029 0.000 2.393 159 D HA 0.063 4.702 4.640 -0.000 0.000 0.246 159 D C 0.642 176.961 176.300 0.032 0.000 1.275 159 D CA 0.153 54.173 54.000 0.033 0.000 0.979 159 D CB 0.247 41.059 40.800 0.020 0.000 1.101 159 D HN 0.504 nan 8.370 nan 0.000 0.505 160 D N -1.249 119.175 120.400 0.040 0.000 2.144 160 D HA -0.159 4.480 4.640 -0.000 0.000 0.200 160 D C 1.091 177.370 176.300 -0.035 0.000 0.978 160 D CA 1.081 55.110 54.000 0.047 0.000 0.833 160 D CB 0.026 40.868 40.800 0.070 0.000 0.961 160 D HN 0.311 nan 8.370 nan 0.000 0.470 161 D N -0.310 120.059 120.400 -0.051 0.000 2.123 161 D HA -0.144 4.496 4.640 -0.000 0.000 0.196 161 D C 1.960 178.189 176.300 -0.118 0.000 0.992 161 D CA 0.486 54.428 54.000 -0.096 0.000 0.833 161 D CB -0.317 40.444 40.800 -0.065 0.000 0.954 161 D HN 0.230 nan 8.370 nan 0.000 0.455 162 L N 0.461 121.639 121.223 -0.075 0.000 2.056 162 L HA -0.054 4.285 4.340 -0.000 0.000 0.207 162 L C 2.127 178.944 176.870 -0.089 0.000 1.078 162 L CA 1.284 56.078 54.840 -0.078 0.000 0.749 162 L CB -0.603 41.434 42.059 -0.035 0.000 0.901 162 L HN 0.020 nan 8.230 nan 0.000 0.433 163 L N -0.744 120.454 121.223 -0.041 0.000 2.042 163 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 163 L C 2.770 179.594 176.870 -0.076 0.000 1.076 163 L CA 1.522 56.368 54.840 0.010 0.000 0.749 163 L CB -0.545 41.597 42.059 0.138 0.000 0.893 163 L HN 0.253 nan 8.230 nan 0.000 0.432 164 R N -0.503 119.840 120.500 -0.261 0.000 2.081 164 R HA -0.166 4.173 4.340 -0.000 0.000 0.235 164 R C 2.315 178.372 176.300 -0.405 0.000 1.131 164 R CA 1.315 57.130 56.100 -0.474 0.000 0.960 164 R CB -0.334 29.632 30.300 -0.556 0.000 0.856 164 R HN 0.505 nan 8.270 nan 0.000 0.436 165 Q N 0.186 119.745 119.800 -0.402 0.000 2.046 165 Q HA -0.109 4.231 4.340 -0.000 0.000 0.200 165 Q C 2.287 177.925 176.000 -0.603 0.000 0.975 165 Q CA 1.453 56.871 55.803 -0.643 0.000 0.836 165 Q CB -0.068 28.418 28.738 -0.420 0.000 0.896 165 Q HN 0.142 nan 8.270 nan 0.000 0.428 166 V N 1.153 120.881 119.914 -0.310 0.000 2.332 166 V HA -0.318 3.801 4.120 -0.000 0.000 0.248 166 V C 2.285 178.328 176.094 -0.085 0.000 1.055 166 V CA 1.923 64.123 62.300 -0.167 0.000 1.038 166 V CB -1.012 30.788 31.823 -0.038 0.000 0.651 166 V HN 0.418 nan 8.190 nan 0.000 0.450 167 A N -0.898 121.867 122.820 -0.092 0.000 1.902 167 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 167 A C 2.559 180.111 177.584 -0.054 0.000 1.181 167 A CA 2.339 54.365 52.037 -0.019 0.000 0.623 167 A CB -0.746 18.288 19.000 0.058 0.000 0.818 167 A HN 0.491 nan 8.150 nan 0.000 0.443 168 S N -2.077 113.499 115.700 -0.207 0.000 2.387 168 S HA -0.077 4.393 4.470 -0.000 0.000 0.226 168 S C 1.860 176.436 174.600 -0.039 0.000 1.026 168 S CA 1.320 59.396 58.200 -0.207 0.000 0.972 168 S CB -0.381 62.565 63.200 -0.424 0.000 0.814 168 S HN 0.584 nan 8.310 nan 0.000 0.477 169 Y N 1.381 121.653 120.300 -0.047 0.000 2.436 169 Y HA 0.389 4.939 4.550 -0.000 0.000 0.288 169 Y C 1.717 177.750 175.900 0.220 0.000 1.112 169 Y CA -0.534 57.569 58.100 0.004 0.000 1.220 169 Y CB -1.179 37.135 38.460 -0.244 0.000 1.073 169 Y HN 0.257 nan 8.280 nan 0.000 0.552 170 G N 1.095 110.131 108.800 0.394 0.000 2.539 170 G HA2 0.509 4.469 3.960 -0.000 0.000 0.258 170 G HA3 0.509 4.469 3.960 -0.000 0.000 0.258 170 G C -0.035 174.964 174.900 0.165 0.000 1.202 170 G CA -0.432 44.900 45.100 0.387 0.000 0.851 170 G HN -0.070 nan 8.290 nan 0.000 0.556 171 R N -0.648 119.890 120.500 0.064 0.000 2.817 171 R HA 0.649 4.989 4.340 -0.000 0.000 0.268 171 R C 0.768 177.034 176.300 -0.057 0.000 1.027 171 R CA 0.017 56.138 56.100 0.035 0.000 0.928 171 R CB 1.112 31.451 30.300 0.064 0.000 1.228 171 R HN 1.304 nan 8.270 nan 0.000 0.469 172 G N 0.614 109.418 108.800 0.007 0.000 5.426 172 G HA2 -0.348 3.611 3.960 -0.000 0.000 0.297 172 G HA3 -0.348 3.611 3.960 -0.000 0.000 0.297 172 G C -0.597 174.307 174.900 0.007 0.000 1.422 172 G CA 0.912 45.966 45.100 -0.077 0.000 0.938 172 G HN 0.749 nan 8.290 nan 0.000 0.754 173 Y N -0.912 119.259 120.300 -0.215 0.000 2.625 173 Y HA 0.761 5.311 4.550 -0.001 0.000 0.338 173 Y C -0.408 175.461 175.900 -0.052 0.000 1.123 173 Y CA -0.554 57.482 58.100 -0.108 0.000 1.046 173 Y CB 0.925 39.372 38.460 -0.021 0.000 1.299 173 Y HN 0.312 nan 8.280 nan 0.000 0.464 174 T N 2.677 117.274 114.554 0.071 0.000 2.767 174 T HA 0.185 4.535 4.350 -0.000 0.000 0.284 174 T C -1.481 173.359 174.700 0.233 0.000 0.973 174 T CA -0.268 61.871 62.100 0.064 0.000 0.996 174 T CB 0.175 69.079 68.868 0.060 0.000 0.927 174 T HN 0.573 nan 8.240 nan 0.000 0.456 175 Y N 4.372 124.727 120.300 0.091 0.000 2.539 175 Y HA 0.418 4.968 4.550 -0.000 0.000 0.352 175 Y C -0.404 175.559 175.900 0.104 0.000 1.004 175 Y CA -1.424 56.793 58.100 0.194 0.000 1.278 175 Y CB 0.141 38.687 38.460 0.143 0.000 1.136 175 Y HN 0.460 nan 8.280 nan 0.000 0.528 176 L N 7.844 129.160 121.223 0.156 0.000 2.259 176 L HA 0.364 4.703 4.340 -0.000 0.000 0.288 176 L C -1.214 175.750 176.870 0.156 0.000 1.051 176 L CA -0.535 54.382 54.840 0.128 0.000 0.824 176 L CB 0.246 42.323 42.059 0.030 0.000 1.206 176 L HN 0.608 nan 8.230 nan 0.000 0.429 177 L N 4.290 125.650 121.223 0.228 0.000 2.416 177 L HA 0.329 4.668 4.340 -0.000 0.000 0.272 177 L C 0.616 177.553 176.870 0.111 0.000 1.161 177 L CA 0.764 55.732 54.840 0.214 0.000 0.845 177 L CB 0.860 43.015 42.059 0.159 0.000 1.119 177 L HN 0.805 nan 8.230 nan 0.000 0.464 194 H N -0.462 118.632 119.070 0.040 0.000 2.353 194 H HA -0.147 4.409 4.556 -0.000 0.000 0.300 194 H C 2.200 177.554 175.328 0.043 0.000 1.090 194 H CA 2.318 58.385 56.048 0.031 0.000 1.327 194 H CB -0.031 29.750 29.762 0.032 0.000 1.383 194 H HN 0.346 nan 8.280 nan 0.000 0.508 195 H N 0.146 119.279 119.070 0.104 0.000 2.333 195 H HA -0.092 4.463 4.556 -0.001 0.000 0.302 195 H C 1.907 177.234 175.328 -0.002 0.000 1.075 195 H CA 0.923 56.991 56.048 0.033 0.000 1.348 195 H CB -0.051 29.728 29.762 0.029 0.000 1.393 195 H HN 0.187 nan 8.280 nan 0.000 0.509 196 L N 1.309 122.504 121.223 -0.047 0.000 2.021 196 L HA -0.234 4.106 4.340 -0.000 0.000 0.215 196 L C 2.757 179.551 176.870 -0.127 0.000 1.074 196 L CA 1.452 56.232 54.840 -0.099 0.000 0.760 196 L CB -0.888 41.167 42.059 -0.007 0.000 0.889 196 L HN 0.353 nan 8.230 nan 0.000 0.433 197 I N -0.928 119.589 120.570 -0.089 0.000 2.226 197 I HA -0.252 3.917 4.170 -0.000 0.000 0.245 197 I C 2.314 178.352 176.117 -0.132 0.000 1.100 197 I CA 0.902 62.144 61.300 -0.097 0.000 1.374 197 I CB -0.341 37.608 38.000 -0.086 0.000 1.057 197 I HN 0.311 nan 8.210 nan 0.000 0.413 198 E N 0.965 121.078 120.200 -0.145 0.000 2.047 198 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 198 E C 2.079 178.503 176.600 -0.294 0.000 0.987 198 E CA 0.961 57.256 56.400 -0.175 0.000 0.799 198 E CB -0.389 29.238 29.700 -0.122 0.000 0.752 198 E HN 0.399 nan 8.360 nan 0.000 0.449 199 K N 0.950 121.110 120.400 -0.401 0.000 2.057 199 K HA -0.042 4.277 4.320 -0.000 0.000 0.207 199 K C 2.465 178.776 176.600 -0.481 0.000 1.049 199 K CA 0.596 56.558 56.287 -0.540 0.000 0.931 199 K CB -0.599 31.609 32.500 -0.487 0.000 0.714 199 K HN 0.177 nan 8.250 nan 0.000 0.440 200 L N 0.992 122.078 121.223 -0.228 0.000 2.046 200 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 200 L C 2.491 179.279 176.870 -0.137 0.000 1.077 200 L CA 1.428 56.209 54.840 -0.099 0.000 0.747 200 L CB -0.330 41.694 42.059 -0.058 0.000 0.896 200 L HN 0.171 nan 8.230 nan 0.000 0.432 201 K N -0.240 120.044 120.400 -0.193 0.000 2.057 201 K HA -0.240 4.080 4.320 -0.000 0.000 0.207 201 K C 2.068 178.478 176.600 -0.317 0.000 1.049 201 K CA 1.472 57.631 56.287 -0.213 0.000 0.931 201 K CB -0.124 32.266 32.500 -0.183 0.000 0.714 201 K HN 0.288 nan 8.250 nan 0.000 0.440 202 E N 0.058 120.027 120.200 -0.385 0.000 2.118 202 E HA -0.198 4.152 4.350 -0.000 0.000 0.195 202 E C 0.864 177.260 176.600 -0.339 0.000 0.992 202 E CA 1.200 57.334 56.400 -0.444 0.000 0.804 202 E CB 0.084 29.433 29.700 -0.585 0.000 0.741 202 E HN 0.334 nan 8.360 nan 0.000 0.458 203 Y N -0.501 119.732 120.300 -0.111 0.000 2.461 203 Y HA 0.140 4.690 4.550 -0.000 0.000 0.277 203 Y C -0.107 175.855 175.900 0.103 0.000 1.182 203 Y CA 0.541 58.645 58.100 0.006 0.000 1.276 203 Y CB -0.499 37.943 38.460 -0.030 0.000 1.087 203 Y HN 0.164 nan 8.280 nan 0.000 0.519 204 H N -1.972 117.136 119.070 0.063 0.000 2.862 204 H HA -0.101 4.455 4.556 -0.001 0.000 0.290 204 H C 0.832 176.176 175.328 0.027 0.000 1.211 204 H CA -0.122 55.944 56.048 0.030 0.000 1.140 204 H CB -1.451 28.331 29.762 0.034 0.000 1.341 204 H HN 0.386 nan 8.280 nan 0.000 0.392 205 A N 0.381 123.255 122.820 0.090 0.000 2.448 205 A HA 0.629 4.949 4.320 -0.000 0.000 0.239 205 A C 1.126 178.723 177.584 0.022 0.000 1.080 205 A CA 0.048 52.119 52.037 0.056 0.000 0.779 205 A CB 0.241 19.262 19.000 0.036 0.000 1.026 205 A HN 0.853 nan 8.150 nan 0.000 0.499 206 A N 1.971 124.803 122.820 0.020 0.000 2.483 206 A HA 0.499 4.818 4.320 -0.000 0.000 0.238 206 A C -2.219 175.315 177.584 -0.084 0.000 1.070 206 A CA -0.895 51.136 52.037 -0.010 0.000 0.770 206 A CB -0.810 18.192 19.000 0.003 0.000 1.008 206 A HN 0.628 nan 8.150 nan 0.000 0.497 207 P HA 0.203 nan 4.420 nan 0.000 0.265 207 P C -0.404 176.744 177.300 -0.253 0.000 1.187 207 P CA 0.553 63.419 63.100 -0.391 0.000 0.766 207 P CB 0.485 31.577 31.700 -1.014 0.000 0.820 208 A N 4.377 127.092 122.820 -0.174 0.000 2.362 208 A HA 0.420 4.739 4.320 -0.000 0.000 0.276 208 A C -0.287 177.254 177.584 -0.071 0.000 1.153 208 A CA -0.341 51.655 52.037 -0.067 0.000 0.813 208 A CB -0.359 18.605 19.000 -0.059 0.000 1.081 208 A HN 0.509 nan 8.150 nan 0.000 0.507 209 L N 2.640 123.852 121.223 -0.018 0.000 2.305 209 L HA 0.372 4.711 4.340 -0.000 0.000 0.284 209 L C 0.392 177.145 176.870 -0.196 0.000 1.013 209 L CA -0.338 54.426 54.840 -0.127 0.000 0.819 209 L CB 1.606 43.488 42.059 -0.294 0.000 1.227 209 L HN 0.856 nan 8.230 nan 0.000 0.417 210 Q N 1.900 121.605 119.800 -0.158 0.000 2.286 210 Q HA 0.561 4.901 4.340 -0.000 0.000 0.257 210 Q C -0.363 175.512 176.000 -0.207 0.000 0.941 210 Q CA -0.287 55.430 55.803 -0.144 0.000 0.912 210 Q CB 1.589 30.284 28.738 -0.071 0.000 1.192 210 Q HN 0.806 nan 8.270 nan 0.000 0.410 211 G N 0.846 109.515 108.800 -0.219 0.000 2.642 211 G HA2 0.726 4.686 3.960 -0.000 0.000 0.293 211 G HA3 0.726 4.686 3.960 -0.000 0.000 0.293 211 G C -1.081 173.889 174.900 0.116 0.000 1.341 211 G CA 0.047 45.068 45.100 -0.132 0.000 0.916 211 G HN 1.247 nan 8.290 nan 0.000 0.474 212 F N -1.144 118.888 119.950 0.137 0.000 2.161 212 F HA 0.420 4.946 4.527 -0.000 0.000 0.526 212 F C 1.656 177.503 175.800 0.079 0.000 1.294 212 F CA 0.316 58.383 58.000 0.112 0.000 1.685 212 F CB -1.063 38.008 39.000 0.119 0.000 2.699 212 F HN 2.817 nan 8.300 nan 0.000 0.723 213 G N 1.197 110.042 108.800 0.074 0.000 2.155 213 G HA2 0.036 3.996 3.960 -0.000 0.000 0.257 213 G HA3 0.036 3.996 3.960 -0.000 0.000 0.257 213 G C 0.028 174.980 174.900 0.086 0.000 0.983 213 G CA 0.185 45.327 45.100 0.070 0.000 0.676 213 G HN 2.380 nan 8.290 nan 0.000 0.528 214 I N 2.253 122.887 120.570 0.106 0.000 2.347 214 I HA 0.294 4.463 4.170 -0.000 0.000 0.294 214 I C 1.335 177.574 176.117 0.204 0.000 1.090 214 I CA 1.140 62.520 61.300 0.134 0.000 1.314 214 I CB 0.514 38.599 38.000 0.141 0.000 1.423 214 I HN 0.379 nan 8.210 nan 0.000 0.503 215 S N 2.723 118.540 115.700 0.195 0.000 2.787 215 S HA 0.209 4.679 4.470 -0.000 0.000 0.255 215 S C 0.310 175.106 174.600 0.326 0.000 1.051 215 S CA -0.353 58.020 58.200 0.289 0.000 1.124 215 S CB 0.285 63.581 63.200 0.159 0.000 1.104 215 S HN 0.588 nan 8.310 nan 0.000 0.623 216 S N 0.164 115.967 115.700 0.171 0.000 2.564 216 S HA 0.675 5.145 4.470 -0.000 0.000 0.274 216 S C -2.810 171.772 174.600 -0.031 0.000 1.124 216 S CA -1.227 57.028 58.200 0.092 0.000 0.869 216 S CB 1.530 64.774 63.200 0.073 0.000 1.105 216 S HN -0.113 nan 8.310 nan 0.000 0.472 217 P HA -0.198 nan 4.420 nan 0.000 0.216 217 P C 1.448 178.700 177.300 -0.081 0.000 1.150 217 P CA 1.749 64.762 63.100 -0.145 0.000 0.843 217 P CB -0.029 31.588 31.700 -0.138 0.000 0.787 218 E N 0.052 120.229 120.200 -0.038 0.000 2.204 218 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 218 E C 1.817 178.411 176.600 -0.010 0.000 0.989 218 E CA 0.915 57.303 56.400 -0.020 0.000 0.824 218 E CB -0.774 28.923 29.700 -0.005 0.000 0.756 218 E HN 0.326 nan 8.360 nan 0.000 0.477 219 Q N 0.723 120.522 119.800 -0.002 0.000 2.167 219 Q HA -0.077 4.262 4.340 -0.000 0.000 0.202 219 Q C 2.397 178.400 176.000 0.004 0.000 0.970 219 Q CA 1.488 57.298 55.803 0.011 0.000 0.855 219 Q CB 0.149 28.907 28.738 0.033 0.000 0.911 219 Q HN 0.213 nan 8.270 nan 0.000 0.438 220 V N 0.952 120.858 119.914 -0.013 0.000 2.307 220 V HA -0.273 3.846 4.120 -0.000 0.000 0.245 220 V C 2.429 178.514 176.094 -0.014 0.000 1.045 220 V CA 2.022 64.316 62.300 -0.009 0.000 1.024 220 V CB -0.884 30.902 31.823 -0.061 0.000 0.651 220 V HN 0.461 nan 8.190 nan 0.000 0.449 221 S N 1.389 117.073 115.700 -0.027 0.000 2.382 221 S HA -0.165 4.304 4.470 -0.000 0.000 0.228 221 S C 2.123 176.719 174.600 -0.007 0.000 1.027 221 S CA 1.364 59.553 58.200 -0.018 0.000 0.991 221 S CB -0.664 62.522 63.200 -0.023 0.000 0.823 221 S HN 0.586 nan 8.310 nan 0.000 0.469 222 A N 2.261 125.078 122.820 -0.004 0.000 1.902 222 A HA 0.256 4.576 4.320 -0.000 0.000 0.217 222 A C 2.552 180.124 177.584 -0.021 0.000 1.181 222 A CA 1.857 53.895 52.037 0.001 0.000 0.623 222 A CB -1.489 17.516 19.000 0.007 0.000 0.818 222 A HN 0.860 nan 8.150 nan 0.000 0.443 223 A N -0.619 122.186 122.820 -0.025 0.000 1.898 223 A HA 0.019 4.338 4.320 -0.000 0.000 0.216 223 A C 2.232 179.790 177.584 -0.044 0.000 1.181 223 A CA 1.758 53.767 52.037 -0.046 0.000 0.620 223 A CB -0.926 18.057 19.000 -0.027 0.000 0.819 223 A HN 0.389 nan 8.150 nan 0.000 0.442 224 V N -0.046 119.857 119.914 -0.019 0.000 2.343 224 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 224 V C 2.633 178.721 176.094 -0.010 0.000 1.051 224 V CA 2.304 64.598 62.300 -0.010 0.000 1.036 224 V CB -0.821 31.005 31.823 0.004 0.000 0.654 224 V HN 0.663 nan 8.190 nan 0.000 0.451 225 R N 0.447 120.946 120.500 -0.002 0.000 2.105 225 R HA -0.153 4.186 4.340 -0.000 0.000 0.239 225 R C 2.124 178.440 176.300 0.027 0.000 1.135 225 R CA 1.646 57.757 56.100 0.018 0.000 0.967 225 R CB -0.459 29.861 30.300 0.032 0.000 0.861 225 R HN 0.494 nan 8.270 nan 0.000 0.442 226 A N -0.834 121.967 122.820 -0.031 0.000 2.172 226 A HA 0.122 4.442 4.320 -0.000 0.000 0.216 226 A C 1.473 179.007 177.584 -0.084 0.000 1.154 226 A CA 1.134 53.088 52.037 -0.138 0.000 0.701 226 A CB -0.285 18.440 19.000 -0.458 0.000 0.789 226 A HN 0.632 nan 8.150 nan 0.000 0.465 227 G N -2.743 106.027 108.800 -0.050 0.000 2.184 227 G HA2 0.174 4.134 3.960 -0.000 0.000 0.206 227 G HA3 0.174 4.134 3.960 -0.000 0.000 0.206 227 G C 0.399 175.259 174.900 -0.067 0.000 0.995 227 G CA 0.163 45.236 45.100 -0.045 0.000 0.651 227 G HN 1.486 nan 8.290 nan 0.000 0.511 228 A N 0.237 123.012 122.820 -0.075 0.000 2.386 228 A HA 0.803 5.122 4.320 -0.000 0.000 0.248 228 A C 1.607 179.156 177.584 -0.059 0.000 1.082 228 A CA 1.004 52.996 52.037 -0.076 0.000 0.789 228 A CB 0.700 19.656 19.000 -0.073 0.000 1.025 228 A HN 1.695 nan 8.150 nan 0.000 0.490 229 A N 0.657 123.427 122.820 -0.084 0.000 2.218 229 A HA 0.516 4.836 4.320 -0.000 0.000 0.209 229 A C 1.110 178.742 177.584 0.079 0.000 1.168 229 A CA 1.372 53.380 52.037 -0.049 0.000 0.804 229 A CB -0.556 18.272 19.000 -0.287 0.000 0.834 229 A HN 2.302 nan 8.150 nan 0.000 0.482 230 G N -2.650 106.171 108.800 0.035 0.000 2.323 230 G HA2 0.608 4.567 3.960 -0.000 0.000 0.291 230 G HA3 0.608 4.567 3.960 -0.000 0.000 0.291 230 G C -1.350 173.551 174.900 0.002 0.000 1.278 230 G CA 0.058 45.192 45.100 0.056 0.000 0.860 230 G HN 1.232 nan 8.290 nan 0.000 0.504 231 A N -0.824 122.006 122.820 0.018 0.000 2.515 231 A HA 0.836 5.155 4.320 -0.000 0.000 0.298 231 A C -1.134 176.408 177.584 -0.071 0.000 1.059 231 A CA -0.527 51.507 52.037 -0.004 0.000 0.698 231 A CB 1.341 20.395 19.000 0.091 0.000 1.289 231 A HN 0.919 nan 8.150 nan 0.000 0.404 232 I N 1.208 121.695 120.570 -0.138 0.000 2.412 232 I HA 0.549 4.719 4.170 -0.000 0.000 0.296 232 I C 0.291 176.396 176.117 -0.020 0.000 0.987 232 I CA -0.319 60.874 61.300 -0.177 0.000 1.180 232 I CB 2.120 39.978 38.000 -0.237 0.000 1.340 232 I HN 0.534 nan 8.210 nan 0.000 0.455 233 S N 3.422 119.126 115.700 0.006 0.000 2.647 233 S HA 0.709 5.179 4.470 -0.000 0.000 0.300 233 S C 0.167 174.893 174.600 0.210 0.000 1.129 233 S CA -0.269 58.047 58.200 0.194 0.000 1.029 233 S CB 1.427 64.900 63.200 0.456 0.000 1.007 233 S HN 0.830 nan 8.310 nan 0.000 0.484 234 G N 2.244 111.162 108.800 0.197 0.000 2.621 234 G HA2 0.104 4.063 3.960 -0.000 0.000 0.209 234 G HA3 0.104 4.063 3.960 -0.000 0.000 0.209 234 G C 1.292 176.312 174.900 0.200 0.000 1.379 234 G CA 0.473 45.727 45.100 0.257 0.000 0.766 234 G HN 0.651 nan 8.290 nan 0.000 0.599 235 S N 1.537 117.302 115.700 0.108 0.000 2.380 235 S HA -0.174 4.296 4.470 -0.000 0.000 0.229 235 S C 2.714 177.340 174.600 0.043 0.000 1.043 235 S CA 1.714 59.957 58.200 0.072 0.000 1.038 235 S CB -0.489 62.736 63.200 0.041 0.000 0.872 235 S HN 0.629 nan 8.310 nan 0.000 0.456 236 A N 1.622 124.468 122.820 0.044 0.000 1.908 236 A HA -0.104 4.215 4.320 -0.000 0.000 0.218 236 A C 2.058 179.522 177.584 -0.199 0.000 1.181 236 A CA 1.369 53.352 52.037 -0.089 0.000 0.627 236 A CB -0.644 18.351 19.000 -0.010 0.000 0.818 236 A HN 0.464 nan 8.150 nan 0.000 0.445 237 I N -0.330 120.243 120.570 0.005 0.000 2.202 237 I HA -0.159 4.011 4.170 -0.000 0.000 0.242 237 I C 2.412 178.539 176.117 0.017 0.000 1.091 237 I CA 1.224 62.550 61.300 0.044 0.000 1.368 237 I CB -1.034 37.083 38.000 0.195 0.000 1.058 237 I HN 0.145 nan 8.210 nan 0.000 0.410 238 V N 1.169 121.122 119.914 0.065 0.000 2.515 238 V HA -0.229 3.891 4.120 -0.000 0.000 0.250 238 V C 2.450 178.552 176.094 0.013 0.000 1.058 238 V CA 1.481 63.817 62.300 0.060 0.000 1.064 238 V CB -0.751 31.146 31.823 0.123 0.000 0.675 238 V HN 0.394 nan 8.190 nan 0.000 0.461 239 K N -0.041 120.349 120.400 -0.017 0.000 2.103 239 K HA -0.130 4.190 4.320 -0.000 0.000 0.207 239 K C 2.034 178.601 176.600 -0.055 0.000 1.048 239 K CA 1.580 57.844 56.287 -0.039 0.000 0.930 239 K CB -0.312 32.150 32.500 -0.064 0.000 0.716 239 K HN 0.406 nan 8.250 nan 0.000 0.444 240 I N 0.971 121.489 120.570 -0.086 0.000 2.286 240 I HA -0.295 3.875 4.170 -0.000 0.000 0.248 240 I C 2.184 178.282 176.117 -0.032 0.000 1.115 240 I CA 1.229 62.484 61.300 -0.074 0.000 1.392 240 I CB -0.274 37.668 38.000 -0.096 0.000 1.065 240 I HN 0.137 nan 8.210 nan 0.000 0.418 241 I N 0.514 121.074 120.570 -0.018 0.000 2.142 241 I HA -0.303 3.867 4.170 -0.000 0.000 0.240 241 I C 2.654 178.767 176.117 -0.006 0.000 1.078 241 I CA 1.562 62.858 61.300 -0.006 0.000 1.343 241 I CB -0.466 37.533 38.000 -0.000 0.000 1.046 241 I HN 0.269 nan 8.210 nan 0.000 0.405 242 E N 1.313 121.510 120.200 -0.004 0.000 2.085 242 E HA -0.281 4.069 4.350 -0.000 0.000 0.194 242 E C 1.912 178.508 176.600 -0.006 0.000 0.994 242 E CA 1.514 57.913 56.400 -0.001 0.000 0.801 242 E CB 0.152 29.853 29.700 0.001 0.000 0.743 242 E HN 0.188 nan 8.360 nan 0.000 0.453 243 K N 0.422 120.814 120.400 -0.013 0.000 2.366 243 K HA 0.059 4.379 4.320 -0.000 0.000 0.198 243 K C 0.692 177.286 176.600 -0.009 0.000 1.044 243 K CA 0.604 56.883 56.287 -0.014 0.000 0.973 243 K CB 0.244 32.730 32.500 -0.023 0.000 0.767 243 K HN 0.128 nan 8.250 nan 0.000 0.475 244 N N 0.105 118.800 118.700 -0.008 0.000 2.291 244 N HA 0.135 4.875 4.740 -0.000 0.000 0.244 244 N C 0.658 176.168 175.510 -0.001 0.000 1.216 244 N CA 0.031 53.078 53.050 -0.004 0.000 0.879 244 N CB 0.650 39.134 38.487 -0.004 0.000 1.167 244 N HN 0.052 nan 8.380 nan 0.000 0.515 245 L N 0.591 121.813 121.223 -0.001 0.000 2.079 245 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 245 L C 2.444 179.315 176.870 0.002 0.000 1.081 245 L CA 1.385 56.225 54.840 0.001 0.000 0.752 245 L CB -0.322 41.738 42.059 0.002 0.000 0.896 245 L HN 0.162 nan 8.230 nan 0.000 0.433 246 A N -1.731 121.090 122.820 0.002 0.000 2.066 246 A HA -0.068 4.252 4.320 -0.000 0.000 0.218 246 A C 1.543 179.128 177.584 0.002 0.000 1.157 246 A CA 1.109 53.148 52.037 0.002 0.000 0.670 246 A CB -0.116 18.885 19.000 0.002 0.000 0.804 246 A HN 0.271 nan 8.150 nan 0.000 0.453 247 S N -0.643 115.059 115.700 0.002 0.000 2.542 247 S HA 0.496 4.966 4.470 -0.000 0.000 0.245 247 S C -2.209 172.393 174.600 0.003 0.000 1.325 247 S CA -1.419 56.783 58.200 0.003 0.000 1.176 247 S CB 1.039 64.241 63.200 0.003 0.000 1.045 247 S HN 0.052 nan 8.310 nan 0.000 0.481 248 P HA -0.077 nan 4.420 nan 0.000 0.216 248 P C 0.962 178.266 177.300 0.006 0.000 1.150 248 P CA 1.134 64.236 63.100 0.004 0.000 0.837 248 P CB 0.194 31.896 31.700 0.003 0.000 0.786 249 K N -0.335 120.069 120.400 0.006 0.000 2.026 249 K HA -0.195 4.125 4.320 -0.000 0.000 0.208 249 K C 2.399 179.005 176.600 0.009 0.000 1.048 249 K CA 1.396 57.688 56.287 0.008 0.000 0.929 249 K CB -0.456 32.048 32.500 0.007 0.000 0.713 249 K HN 0.113 nan 8.250 nan 0.000 0.439 250 Q N 0.826 120.631 119.800 0.008 0.000 2.096 250 Q HA -0.177 4.163 4.340 -0.000 0.000 0.204 250 Q C 2.162 178.169 176.000 0.011 0.000 0.982 250 Q CA 1.556 57.364 55.803 0.009 0.000 0.850 250 Q CB -0.015 28.727 28.738 0.006 0.000 0.901 250 Q HN 0.306 nan 8.270 nan 0.000 0.422 251 M N -0.050 119.555 119.600 0.008 0.000 2.073 251 M HA -0.242 4.237 4.480 -0.000 0.000 0.258 251 M C 1.812 178.123 176.300 0.017 0.000 1.070 251 M CA 1.622 56.927 55.300 0.009 0.000 1.103 251 M CB -0.109 32.494 32.600 0.005 0.000 1.321 251 M HN 0.338 nan 8.290 nan 0.000 0.405 252 L N -0.135 121.098 121.223 0.017 0.000 2.046 252 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 252 L C 2.785 179.674 176.870 0.031 0.000 1.077 252 L CA 1.198 56.052 54.840 0.024 0.000 0.747 252 L CB -1.161 40.909 42.059 0.018 0.000 0.896 252 L HN 0.420 nan 8.230 nan 0.000 0.432 253 A N 0.153 122.988 122.820 0.026 0.000 1.883 253 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 253 A C 2.189 179.796 177.584 0.040 0.000 1.186 253 A CA 1.752 53.806 52.037 0.028 0.000 0.624 253 A CB -0.436 18.577 19.000 0.021 0.000 0.822 253 A HN 0.476 nan 8.150 nan 0.000 0.444 254 E N -0.264 119.959 120.200 0.039 0.000 2.107 254 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 254 E C 2.001 178.655 176.600 0.089 0.000 0.982 254 E CA 0.930 57.360 56.400 0.050 0.000 0.809 254 E CB -0.297 29.417 29.700 0.024 0.000 0.756 254 E HN 0.631 nan 8.360 nan 0.000 0.459 255 L N 0.754 122.025 121.223 0.081 0.000 2.046 255 L HA -0.187 4.152 4.340 -0.000 0.000 0.208 255 L C 2.813 179.769 176.870 0.144 0.000 1.077 255 L CA 1.204 56.121 54.840 0.127 0.000 0.747 255 L CB -0.393 41.718 42.059 0.088 0.000 0.896 255 L HN 0.064 nan 8.230 nan 0.000 0.432 256 R N -0.210 120.343 120.500 0.089 0.000 2.083 256 R HA -0.176 4.163 4.340 -0.000 0.000 0.237 256 R C 2.430 178.768 176.300 0.063 0.000 1.137 256 R CA 1.961 58.100 56.100 0.066 0.000 0.951 256 R CB -0.160 30.165 30.300 0.042 0.000 0.851 256 R HN 0.221 nan 8.270 nan 0.000 0.434 257 S N 0.203 115.947 115.700 0.074 0.000 2.356 257 S HA -0.162 4.308 4.470 -0.000 0.000 0.223 257 S C 1.455 176.103 174.600 0.081 0.000 1.032 257 S CA 1.432 59.671 58.200 0.064 0.000 1.005 257 S CB -0.432 62.811 63.200 0.072 0.000 0.867 257 S HN 0.384 nan 8.310 nan 0.000 0.449 258 F N 2.347 122.289 119.950 -0.014 0.000 2.113 258 F HA -0.087 4.440 4.527 -0.000 0.000 0.297 258 F C 2.189 177.949 175.800 -0.067 0.000 1.103 258 F CA 0.971 58.954 58.000 -0.028 0.000 1.248 258 F CB -0.669 38.337 39.000 0.010 0.000 0.999 258 F HN -0.047 nan 8.300 nan 0.000 0.475 259 V N -0.759 119.143 119.914 -0.020 0.000 2.343 259 V HA -0.292 3.828 4.120 -0.000 0.000 0.247 259 V C 2.660 178.616 176.094 -0.230 0.000 1.051 259 V CA 2.025 64.266 62.300 -0.097 0.000 1.036 259 V CB -1.092 30.832 31.823 0.169 0.000 0.654 259 V HN 0.481 nan 8.190 nan 0.000 0.451 260 S N -0.406 115.218 115.700 -0.126 0.000 2.370 260 S HA -0.207 4.263 4.470 -0.000 0.000 0.226 260 S C 2.123 176.601 174.600 -0.202 0.000 1.033 260 S CA 1.689 59.816 58.200 -0.122 0.000 1.011 260 S CB -0.314 62.850 63.200 -0.061 0.000 0.852 260 S HN 0.630 nan 8.310 nan 0.000 0.457 261 A N 1.776 124.445 122.820 -0.252 0.000 1.873 261 A HA -0.007 4.313 4.320 -0.000 0.000 0.215 261 A C 2.260 179.593 177.584 -0.418 0.000 1.186 261 A CA 1.596 53.468 52.037 -0.275 0.000 0.616 261 A CB -0.576 18.284 19.000 -0.234 0.000 0.823 261 A HN 0.533 nan 8.150 nan 0.000 0.442 262 M N -0.502 118.663 119.600 -0.724 0.000 2.117 262 M HA -0.123 4.357 4.480 -0.000 0.000 0.262 262 M C 2.078 177.902 176.300 -0.794 0.000 1.065 262 M CA 1.986 56.682 55.300 -1.005 0.000 1.114 262 M CB -1.059 30.382 32.600 -1.932 0.000 1.361 262 M HN 0.431 nan 8.290 nan 0.000 0.408 263 K N 0.935 120.969 120.400 -0.611 0.000 2.057 263 K HA 0.024 4.343 4.320 -0.000 0.000 0.206 263 K C 1.892 178.394 176.600 -0.163 0.000 1.050 263 K CA 1.713 57.853 56.287 -0.246 0.000 0.935 263 K CB -0.591 31.860 32.500 -0.083 0.000 0.715 263 K HN 0.199 nan 8.250 nan 0.000 0.439 264 A N 0.652 123.366 122.820 -0.177 0.000 1.940 264 A HA -0.069 4.251 4.320 -0.000 0.000 0.219 264 A C 2.327 179.847 177.584 -0.108 0.000 1.176 264 A CA 1.998 53.965 52.037 -0.117 0.000 0.631 264 A CB -1.034 17.900 19.000 -0.110 0.000 0.814 264 A HN 0.428 nan 8.150 nan 0.000 0.446 265 A N 0.164 122.895 122.820 -0.149 0.000 2.125 265 A HA -0.001 4.318 4.320 -0.000 0.000 0.219 265 A C 2.293 179.832 177.584 -0.076 0.000 1.156 265 A CA 1.904 53.872 52.037 -0.116 0.000 0.671 265 A CB -0.710 18.201 19.000 -0.149 0.000 0.794 265 A HN 0.981 nan 8.150 nan 0.000 0.459 266 S N -0.825 114.834 115.700 -0.068 0.000 2.501 266 S HA 0.136 4.606 4.470 -0.000 0.000 0.220 266 S C 0.949 175.544 174.600 -0.008 0.000 0.997 266 S CA -0.397 57.792 58.200 -0.019 0.000 0.919 266 S CB -0.044 63.165 63.200 0.016 0.000 0.778 266 S HN 0.523 nan 8.310 nan 0.000 0.523 267 R N 1.376 121.863 120.500 -0.021 0.000 2.490 267 R HA 0.648 4.988 4.340 -0.000 0.000 0.278 267 R C 0.567 176.861 176.300 -0.009 0.000 1.069 267 R CA 0.111 56.204 56.100 -0.012 0.000 1.080 267 R CB 0.766 31.054 30.300 -0.019 0.000 1.030 267 R HN 0.383 nan 8.270 nan 0.000 0.491 268 A N 0.000 122.819 122.820 -0.002 0.000 2.254 268 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 268 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 268 A CB 0.000 19.002 19.000 0.004 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486