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 1k3u_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 RGYTYLLSRS GVTGAENRGA LPLHHLIEKL 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 0.000 176.343 176.300 0.072 0.000 1.140 1 M CA 0.000 55.334 55.300 0.056 0.000 0.988 1 M CB 0.000 32.623 32.600 0.039 0.000 1.302 2 E N -0.218 120.018 120.200 0.059 0.000 3.306 2 E HA 0.363 4.713 4.350 -0.000 0.000 0.197 2 E C 0.660 177.297 176.600 0.062 0.000 0.980 2 E CA -0.092 56.357 56.400 0.082 0.000 1.259 2 E CB 0.498 30.239 29.700 0.069 0.000 1.112 2 E HN 0.369 nan 8.360 nan 0.000 0.458 3 R N -0.280 120.231 120.500 0.018 0.000 2.081 3 R HA -0.117 4.223 4.340 -0.000 0.000 0.235 3 R C 1.034 177.255 176.300 -0.131 0.000 1.131 3 R CA 1.383 57.429 56.100 -0.090 0.000 0.960 3 R CB -0.197 29.989 30.300 -0.190 0.000 0.856 3 R HN 0.272 nan 8.270 nan 0.000 0.436 4 Y N 1.246 121.557 120.300 0.019 0.000 2.200 4 Y HA -0.176 4.374 4.550 -0.000 0.000 0.290 4 Y C 2.332 178.268 175.900 0.059 0.000 1.137 4 Y CA 1.387 59.476 58.100 -0.018 0.000 1.163 4 Y CB -0.188 38.388 38.460 0.193 0.000 0.988 4 Y HN 0.039 nan 8.280 nan 0.000 0.518 5 E N -0.042 120.339 120.200 0.302 0.000 2.085 5 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 5 E C 1.852 178.552 176.600 0.167 0.000 0.994 5 E CA 1.383 57.943 56.400 0.265 0.000 0.801 5 E CB -0.313 29.502 29.700 0.191 0.000 0.743 5 E HN 0.369 nan 8.360 nan 0.000 0.453 6 N N 0.276 119.026 118.700 0.083 0.000 2.120 6 N HA -0.142 4.598 4.740 -0.000 0.000 0.188 6 N C 1.761 177.270 175.510 -0.001 0.000 1.024 6 N CA 0.687 53.758 53.050 0.035 0.000 0.852 6 N CB -0.450 38.039 38.487 0.004 0.000 1.003 6 N HN 0.113 nan 8.380 nan 0.000 0.424 7 L N 0.203 121.373 121.223 -0.088 0.000 1.990 7 L HA -0.110 4.230 4.340 -0.000 0.000 0.213 7 L C 1.829 178.633 176.870 -0.111 0.000 1.072 7 L CA 1.638 56.369 54.840 -0.181 0.000 0.755 7 L CB -0.760 41.059 42.059 -0.401 0.000 0.889 7 L HN -0.039 nan 8.230 nan 0.000 0.432 8 F N -0.071 119.927 119.950 0.080 0.000 2.216 8 F HA -0.092 4.435 4.527 -0.000 0.000 0.300 8 F C 2.497 178.328 175.800 0.051 0.000 1.085 8 F CA 0.988 59.032 58.000 0.073 0.000 1.326 8 F CB -1.378 37.680 39.000 0.097 0.000 1.027 8 F HN 0.222 nan 8.300 nan 0.000 0.497 9 A N -0.365 122.580 122.820 0.209 0.000 1.898 9 A HA -0.219 4.101 4.320 -0.000 0.000 0.216 9 A C 2.146 179.783 177.584 0.089 0.000 1.181 9 A CA 1.587 53.702 52.037 0.130 0.000 0.620 9 A CB -0.771 18.289 19.000 0.101 0.000 0.819 9 A HN 0.424 nan 8.150 nan 0.000 0.442 10 Q N -0.314 119.524 119.800 0.063 0.000 2.050 10 Q HA -0.080 4.260 4.340 -0.000 0.000 0.202 10 Q C 2.081 178.109 176.000 0.048 0.000 0.980 10 Q CA 1.561 57.387 55.803 0.038 0.000 0.840 10 Q CB -0.358 28.385 28.738 0.009 0.000 0.898 10 Q HN 0.653 nan 8.270 nan 0.000 0.424 11 L N 0.969 122.231 121.223 0.065 0.000 2.083 11 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 11 L C 2.399 179.319 176.870 0.082 0.000 1.083 11 L CA 0.904 55.789 54.840 0.075 0.000 0.752 11 L CB -0.579 41.550 42.059 0.116 0.000 0.899 11 L HN 0.419 nan 8.230 nan 0.000 0.433 12 N N 0.231 118.993 118.700 0.102 0.000 2.188 12 N HA -0.246 4.494 4.740 -0.000 0.000 0.184 12 N C 1.502 177.044 175.510 0.053 0.000 1.018 12 N CA 1.564 54.661 53.050 0.078 0.000 0.858 12 N CB 0.065 38.600 38.487 0.081 0.000 0.989 12 N HN 0.275 nan 8.380 nan 0.000 0.426 13 D N 0.264 120.694 120.400 0.050 0.000 2.263 13 D HA -0.075 4.565 4.640 -0.000 0.000 0.208 13 D C 1.192 177.510 176.300 0.029 0.000 0.971 13 D CA 0.953 54.974 54.000 0.036 0.000 0.867 13 D CB 0.134 40.953 40.800 0.033 0.000 0.929 13 D HN 0.290 nan 8.370 nan 0.000 0.492 14 R N -0.357 120.162 120.500 0.032 0.000 2.427 14 R HA 0.244 4.584 4.340 -0.000 0.000 0.262 14 R C 0.047 176.362 176.300 0.025 0.000 0.943 14 R CA -0.370 55.745 56.100 0.025 0.000 1.081 14 R CB 0.445 30.758 30.300 0.021 0.000 1.166 14 R HN -0.084 nan 8.270 nan 0.000 0.534 15 R N 1.622 122.140 120.500 0.030 0.000 3.333 15 R HA -0.190 4.150 4.340 -0.000 0.000 0.256 15 R C -0.447 175.871 176.300 0.030 0.000 1.010 15 R CA 0.893 57.010 56.100 0.028 0.000 0.680 15 R CB -2.020 28.291 30.300 0.018 0.000 1.102 15 R HN 0.564 nan 8.270 nan 0.000 0.440 16 E N -0.791 119.434 120.200 0.042 0.000 2.288 16 E HA 0.616 4.965 4.350 -0.000 0.000 0.268 16 E C 0.135 176.775 176.600 0.065 0.000 0.885 16 E CA -0.350 56.075 56.400 0.042 0.000 0.767 16 E CB 1.617 31.339 29.700 0.037 0.000 1.220 16 E HN 0.274 nan 8.360 nan 0.000 0.427 17 G N 0.974 109.811 108.800 0.062 0.000 2.477 17 G HA2 0.571 4.530 3.960 -0.000 0.000 0.304 17 G HA3 0.571 4.530 3.960 -0.000 0.000 0.304 17 G C -0.803 174.162 174.900 0.108 0.000 1.175 17 G CA -0.292 44.861 45.100 0.089 0.000 0.907 17 G HN 0.553 nan 8.290 nan 0.000 0.509 18 A N -0.075 122.831 122.820 0.143 0.000 2.327 18 A HA 0.634 4.954 4.320 -0.000 0.000 0.283 18 A C -1.154 176.508 177.584 0.130 0.000 1.127 18 A CA -0.443 51.660 52.037 0.109 0.000 0.810 18 A CB 0.638 19.716 19.000 0.130 0.000 1.066 18 A HN 0.854 nan 8.150 nan 0.000 0.492 19 F N 3.106 123.034 119.950 -0.036 0.000 2.477 19 F HA 0.593 5.120 4.527 -0.001 0.000 0.335 19 F C -1.020 174.752 175.800 -0.046 0.000 1.130 19 F CA -1.020 56.952 58.000 -0.047 0.000 0.948 19 F CB 1.807 40.768 39.000 -0.066 0.000 1.154 19 F HN 0.252 nan 8.300 nan 0.000 0.439 20 V N 8.592 127.868 119.914 -1.063 0.000 2.380 20 V HA 0.403 4.523 4.120 -0.000 0.000 0.286 20 V C -2.285 173.338 176.094 -0.785 0.000 1.015 20 V CA -1.547 60.322 62.300 -0.718 0.000 0.834 20 V CB 1.438 33.038 31.823 -0.372 0.000 1.009 20 V HN 0.623 nan 8.190 nan 0.000 0.428 21 P HA 0.361 nan 4.420 nan 0.000 0.281 21 P C -1.061 176.215 177.300 -0.039 0.000 1.249 21 P CA -0.404 62.532 63.100 -0.275 0.000 0.810 21 P CB 1.341 32.983 31.700 -0.096 0.000 1.008 22 F N 3.436 123.358 119.950 -0.047 0.000 2.480 22 F HA 0.564 5.091 4.527 -0.000 0.000 0.329 22 F C -0.940 174.865 175.800 0.008 0.000 1.091 22 F CA -0.579 57.418 58.000 -0.005 0.000 0.972 22 F CB 1.426 40.449 39.000 0.037 0.000 1.150 22 F HN 0.280 nan 8.300 nan 0.000 0.467 23 V N 1.063 120.342 119.914 -1.059 0.000 3.159 23 V HA 0.616 4.736 4.120 -0.000 0.000 0.308 23 V C -0.625 174.728 176.094 -1.236 0.000 1.190 23 V CA -0.863 60.914 62.300 -0.872 0.000 1.037 23 V CB 1.282 32.897 31.823 -0.347 0.000 1.060 23 V HN 0.772 nan 8.190 nan 0.000 0.437 24 T N 3.308 117.505 114.554 -0.595 0.000 2.780 24 T HA 0.549 4.899 4.350 -0.000 0.000 0.294 24 T C 0.056 174.605 174.700 -0.251 0.000 0.949 24 T CA -0.117 61.784 62.100 -0.331 0.000 1.074 24 T CB 0.545 69.371 68.868 -0.071 0.000 0.910 24 T HN 0.602 nan 8.240 nan 0.000 0.501 25 L N 2.978 124.069 121.223 -0.221 0.000 2.499 25 L HA 0.325 4.665 4.340 -0.000 0.000 0.273 25 L C 1.578 178.363 176.870 -0.142 0.000 1.195 25 L CA 0.540 55.276 54.840 -0.173 0.000 0.882 25 L CB 0.153 42.114 42.059 -0.163 0.000 1.133 25 L HN 1.048 nan 8.230 nan 0.000 0.483 26 G N 1.819 110.551 108.800 -0.114 0.000 2.176 26 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.253 26 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.253 26 G C -0.048 174.801 174.900 -0.085 0.000 0.979 26 G CA 0.140 45.185 45.100 -0.092 0.000 0.641 26 G HN 0.693 nan 8.290 nan 0.000 0.530 27 D N 0.679 121.025 120.400 -0.091 0.000 2.280 27 D HA 0.541 5.181 4.640 -0.000 0.000 0.243 27 D C -0.677 175.592 176.300 -0.052 0.000 1.129 27 D CA -2.084 51.875 54.000 -0.067 0.000 0.848 27 D CB 1.575 42.336 40.800 -0.066 0.000 1.107 27 D HN 0.114 nan 8.370 nan 0.000 0.471 28 P HA 0.260 nan 4.420 nan 0.000 0.261 28 P C 0.132 177.419 177.300 -0.022 0.000 1.268 28 P CA -0.061 63.024 63.100 -0.025 0.000 0.833 28 P CB 0.831 32.522 31.700 -0.014 0.000 1.231 29 G N -0.709 108.075 108.800 -0.026 0.000 2.608 29 G HA2 0.357 4.316 3.960 -0.000 0.000 0.291 29 G HA3 0.357 4.316 3.960 -0.000 0.000 0.291 29 G C 0.184 175.067 174.900 -0.028 0.000 1.425 29 G CA -0.501 44.587 45.100 -0.021 0.000 0.787 29 G HN -0.254 nan 8.290 nan 0.000 0.484 30 I N 0.342 120.899 120.570 -0.022 0.000 2.202 30 I HA -0.048 4.122 4.170 -0.000 0.000 0.242 30 I C 2.545 178.649 176.117 -0.022 0.000 1.091 30 I CA 1.281 62.566 61.300 -0.026 0.000 1.368 30 I CB -0.770 37.221 38.000 -0.016 0.000 1.058 30 I HN 0.487 nan 8.210 nan 0.000 0.410 31 E N 0.320 120.511 120.200 -0.014 0.000 2.077 31 E HA -0.257 4.093 4.350 -0.000 0.000 0.193 31 E C 2.103 178.695 176.600 -0.013 0.000 0.989 31 E CA 1.096 57.490 56.400 -0.011 0.000 0.800 31 E CB -0.296 29.400 29.700 -0.006 0.000 0.746 31 E HN 0.464 nan 8.360 nan 0.000 0.452 32 Q N 0.659 120.450 119.800 -0.015 0.000 2.119 32 Q HA -0.064 4.276 4.340 -0.000 0.000 0.201 32 Q C 2.181 178.167 176.000 -0.023 0.000 0.972 32 Q CA 1.637 57.431 55.803 -0.015 0.000 0.847 32 Q CB -0.319 28.410 28.738 -0.014 0.000 0.903 32 Q HN 0.110 nan 8.270 nan 0.000 0.433 33 S N -0.798 114.882 115.700 -0.034 0.000 2.356 33 S HA -0.081 4.389 4.470 -0.000 0.000 0.223 33 S C 1.794 176.368 174.600 -0.044 0.000 1.032 33 S CA 1.126 59.296 58.200 -0.050 0.000 1.005 33 S CB -0.325 62.834 63.200 -0.068 0.000 0.867 33 S HN 0.513 nan 8.310 nan 0.000 0.449 34 L N 0.891 122.095 121.223 -0.031 0.000 2.079 34 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 34 L C 2.643 179.510 176.870 -0.004 0.000 1.081 34 L CA 1.579 56.409 54.840 -0.017 0.000 0.752 34 L CB -0.480 41.575 42.059 -0.008 0.000 0.896 34 L HN 0.317 nan 8.230 nan 0.000 0.433 35 K N 0.056 120.453 120.400 -0.005 0.000 2.097 35 K HA -0.118 4.202 4.320 -0.000 0.000 0.205 35 K C 2.067 178.667 176.600 -0.001 0.000 1.050 35 K CA 1.171 57.459 56.287 0.003 0.000 0.938 35 K CB -0.171 32.330 32.500 0.002 0.000 0.718 35 K HN 0.212 nan 8.250 nan 0.000 0.442 36 I N 1.118 121.681 120.570 -0.013 0.000 2.163 36 I HA -0.302 3.868 4.170 -0.000 0.000 0.243 36 I C 2.209 178.311 176.117 -0.025 0.000 1.085 36 I CA 1.383 62.673 61.300 -0.016 0.000 1.347 36 I CB -0.169 37.813 38.000 -0.030 0.000 1.044 36 I HN 0.117 nan 8.210 nan 0.000 0.408 37 I N 0.281 120.826 120.570 -0.042 0.000 2.252 37 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 37 I C 1.940 178.017 176.117 -0.066 0.000 1.102 37 I CA 1.242 62.502 61.300 -0.067 0.000 1.385 37 I CB -0.417 37.536 38.000 -0.077 0.000 1.064 37 I HN 0.221 nan 8.210 nan 0.000 0.414 38 D N 0.281 120.676 120.400 -0.009 0.000 2.144 38 D HA -0.131 4.509 4.640 -0.000 0.000 0.200 38 D C 2.211 178.513 176.300 0.002 0.000 0.978 38 D CA 1.322 55.338 54.000 0.027 0.000 0.833 38 D CB -0.260 40.600 40.800 0.101 0.000 0.961 38 D HN 0.227 nan 8.370 nan 0.000 0.470 39 T N 1.083 115.641 114.554 0.006 0.000 2.746 39 T HA -0.064 4.286 4.350 -0.000 0.000 0.267 39 T C 2.191 176.898 174.700 0.011 0.000 1.039 39 T CA 0.556 62.664 62.100 0.014 0.000 1.142 39 T CB -0.225 68.655 68.868 0.020 0.000 0.866 39 T HN 0.132 nan 8.240 nan 0.000 0.444 40 L N 0.253 121.477 121.223 0.000 0.000 2.042 40 L HA -0.087 4.252 4.340 -0.000 0.000 0.210 40 L C 2.444 179.303 176.870 -0.019 0.000 1.076 40 L CA 1.345 56.194 54.840 0.015 0.000 0.749 40 L CB -0.676 41.378 42.059 -0.010 0.000 0.893 40 L HN 0.278 nan 8.230 nan 0.000 0.432 41 I N -0.077 120.438 120.570 -0.090 0.000 2.202 41 I HA -0.282 3.888 4.170 -0.000 0.000 0.242 41 I C 2.203 178.288 176.117 -0.053 0.000 1.091 41 I CA 1.511 62.731 61.300 -0.135 0.000 1.368 41 I CB -0.313 37.483 38.000 -0.340 0.000 1.058 41 I HN 0.245 nan 8.210 nan 0.000 0.410 42 D N 0.963 121.351 120.400 -0.020 0.000 2.178 42 D HA -0.149 4.490 4.640 -0.000 0.000 0.201 42 D C 2.026 178.333 176.300 0.011 0.000 0.980 42 D CA 1.228 55.235 54.000 0.011 0.000 0.842 42 D CB 0.121 40.937 40.800 0.026 0.000 0.948 42 D HN 0.311 nan 8.370 nan 0.000 0.472 43 A N -1.154 121.676 122.820 0.017 0.000 2.206 43 A HA 0.424 4.744 4.320 -0.000 0.000 0.211 43 A C 1.786 179.385 177.584 0.024 0.000 1.158 43 A CA 1.121 53.172 52.037 0.022 0.000 0.761 43 A CB -0.132 18.891 19.000 0.038 0.000 0.801 43 A HN 0.422 nan 8.150 nan 0.000 0.473 44 G N -2.575 106.243 108.800 0.030 0.000 2.234 44 G HA2 0.246 4.206 3.960 -0.000 0.000 0.153 44 G HA3 0.246 4.206 3.960 -0.000 0.000 0.153 44 G C 0.327 175.276 174.900 0.081 0.000 1.013 44 G CA -0.062 45.062 45.100 0.040 0.000 0.712 44 G HN 1.377 nan 8.290 nan 0.000 0.491 45 A N 0.557 123.421 122.820 0.073 0.000 2.567 45 A HA 0.452 4.772 4.320 -0.000 0.000 0.240 45 A C 1.168 178.724 177.584 -0.048 0.000 1.053 45 A CA 1.101 53.154 52.037 0.026 0.000 0.755 45 A CB 0.248 19.208 19.000 -0.067 0.000 0.978 45 A HN 0.216 nan 8.150 nan 0.000 0.507 46 D N 0.790 121.147 120.400 -0.072 0.000 2.305 46 D HA 0.306 4.945 4.640 -0.000 0.000 0.206 46 D C 0.748 176.942 176.300 -0.177 0.000 0.974 46 D CA 1.670 55.605 54.000 -0.108 0.000 0.871 46 D CB 0.358 41.101 40.800 -0.094 0.000 0.947 46 D HN 0.747 nan 8.370 nan 0.000 0.516 47 A N -0.191 122.511 122.820 -0.196 0.000 2.581 47 A HA 0.685 5.005 4.320 -0.000 0.000 0.290 47 A C -1.703 175.775 177.584 -0.177 0.000 1.119 47 A CA -0.599 51.317 52.037 -0.202 0.000 0.670 47 A CB 1.012 19.900 19.000 -0.187 0.000 1.280 47 A HN 0.028 nan 8.150 nan 0.000 0.425 48 L N 0.122 121.269 121.223 -0.128 0.000 2.370 48 L HA 0.720 5.060 4.340 -0.000 0.000 0.266 48 L C -0.675 176.189 176.870 -0.010 0.000 1.002 48 L CA -0.688 54.089 54.840 -0.105 0.000 0.818 48 L CB 2.206 44.195 42.059 -0.117 0.000 1.325 48 L HN 0.826 nan 8.230 nan 0.000 0.418 49 E N 2.474 122.691 120.200 0.029 0.000 2.176 49 E HA 0.667 5.017 4.350 -0.000 0.000 0.267 49 E C -1.699 174.935 176.600 0.057 0.000 0.893 49 E CA -0.274 56.230 56.400 0.174 0.000 0.761 49 E CB 1.453 31.356 29.700 0.339 0.000 1.133 49 E HN 0.397 nan 8.360 nan 0.000 0.409 50 L N 3.278 124.515 121.223 0.025 0.000 2.385 50 L HA 0.705 5.045 4.340 -0.000 0.000 0.273 50 L C 0.351 177.195 176.870 -0.044 0.000 0.990 50 L CA -1.247 53.477 54.840 -0.192 0.000 0.821 50 L CB 2.309 44.270 42.059 -0.163 0.000 1.279 50 L HN 0.645 nan 8.230 nan 0.000 0.412 51 G N 2.035 110.751 108.800 -0.139 0.000 2.348 51 G HA2 0.533 4.493 3.960 -0.000 0.000 0.312 51 G HA3 0.533 4.493 3.960 -0.000 0.000 0.312 51 G C -0.644 174.270 174.900 0.024 0.000 1.126 51 G CA -0.378 44.824 45.100 0.171 0.000 0.865 51 G HN 0.274 nan 8.290 nan 0.000 0.474 52 V N 4.409 124.363 119.914 0.066 0.000 2.432 52 V HA 0.221 4.341 4.120 -0.000 0.000 0.275 52 V C -1.807 174.337 176.094 0.083 0.000 1.043 52 V CA -1.358 60.960 62.300 0.029 0.000 0.925 52 V CB 1.618 33.474 31.823 0.056 0.000 0.985 52 V HN 0.582 nan 8.190 nan 0.000 0.466 53 P HA 0.126 nan 4.420 nan 0.000 0.264 53 P C -0.999 176.383 177.300 0.137 0.000 1.193 53 P CA 0.243 63.219 63.100 -0.206 0.000 0.763 53 P CB 0.136 31.315 31.700 -0.868 0.000 0.810 54 F N 2.225 122.273 119.950 0.163 0.000 2.551 54 F HA 0.308 4.835 4.527 -0.000 0.000 0.316 54 F C 1.425 177.451 175.800 0.378 0.000 1.089 54 F CA -0.736 57.458 58.000 0.324 0.000 0.915 54 F CB 1.549 40.637 39.000 0.147 0.000 1.186 54 F HN 0.305 nan 8.300 nan 0.000 0.456 55 S N 1.103 116.501 115.700 -0.503 0.000 2.400 55 S HA -0.109 4.361 4.470 -0.000 0.000 0.232 55 S C 0.078 174.304 174.600 -0.622 0.000 1.025 55 S CA 1.536 59.373 58.200 -0.605 0.000 0.993 55 S CB -0.293 62.506 63.200 -0.668 0.000 0.808 55 S HN 0.666 nan 8.310 nan 0.000 0.478 56 D N 2.266 122.019 120.400 -1.079 0.000 2.552 56 D HA 0.244 4.884 4.640 -0.000 0.000 0.285 56 D C -2.993 173.081 176.300 -0.377 0.000 1.206 56 D CA -1.027 52.643 54.000 -0.549 0.000 0.826 56 D CB 1.648 42.176 40.800 -0.453 0.000 1.179 56 D HN 0.315 nan 8.370 nan 0.000 0.508 57 P HA 0.097 nan 4.420 nan 0.000 0.247 57 P C 0.994 178.187 177.300 -0.178 0.000 1.756 57 P CA -0.448 62.330 63.100 -0.537 0.000 1.117 57 P CB 0.173 31.818 31.700 -0.091 0.000 1.869 58 L N -0.372 120.774 121.223 -0.129 0.000 2.610 58 L HA 0.365 4.705 4.340 -0.000 0.000 0.232 58 L C 1.522 178.493 176.870 0.168 0.000 1.149 58 L CA 0.921 55.797 54.840 0.061 0.000 0.872 58 L CB -0.976 41.123 42.059 0.067 0.000 0.992 58 L HN 0.121 nan 8.230 nan 0.000 0.447 59 A N -1.756 121.251 122.820 0.312 0.000 2.503 59 A HA 0.295 4.614 4.320 -0.000 0.000 0.263 59 A C 0.130 177.801 177.584 0.145 0.000 1.258 59 A CA -0.311 51.864 52.037 0.230 0.000 0.936 59 A CB -0.183 18.945 19.000 0.213 0.000 1.070 59 A HN 0.340 nan 8.150 nan 0.000 0.522 60 D N 0.047 120.519 120.400 0.120 0.000 2.256 60 D HA 0.464 5.104 4.640 -0.000 0.000 0.246 60 D C 0.459 176.749 176.300 -0.016 0.000 1.042 60 D CA 0.090 54.100 54.000 0.016 0.000 0.841 60 D CB 1.998 42.834 40.800 0.061 0.000 1.223 60 D HN 0.211 nan 8.370 nan 0.000 0.470 61 G N 1.370 110.126 108.800 -0.074 0.000 2.588 61 G HA2 0.199 4.159 3.960 -0.000 0.000 0.278 61 G HA3 0.199 4.159 3.960 -0.000 0.000 0.278 61 G C -1.570 173.312 174.900 -0.031 0.000 1.307 61 G CA -0.733 44.336 45.100 -0.053 0.000 1.016 61 G HN 0.232 nan 8.290 nan 0.000 0.503 62 P HA -0.082 nan 4.420 nan 0.000 0.216 62 P C 1.951 179.249 177.300 -0.003 0.000 1.150 62 P CA 1.561 64.656 63.100 -0.008 0.000 0.837 62 P CB -0.076 31.619 31.700 -0.009 0.000 0.786 63 T N 0.213 114.759 114.554 -0.013 0.000 2.652 63 T HA -0.119 4.231 4.350 -0.000 0.000 0.267 63 T C 1.848 176.563 174.700 0.025 0.000 1.039 63 T CA 1.290 63.390 62.100 -0.000 0.000 1.153 63 T CB -0.799 68.062 68.868 -0.012 0.000 0.863 63 T HN 0.102 nan 8.240 nan 0.000 0.428 64 I N 0.713 121.296 120.570 0.022 0.000 2.617 64 I HA -0.114 4.056 4.170 -0.000 0.000 0.256 64 I C 2.681 178.842 176.117 0.073 0.000 1.167 64 I CA 0.834 62.178 61.300 0.072 0.000 1.469 64 I CB -0.388 37.637 38.000 0.041 0.000 1.098 64 I HN 0.292 nan 8.210 nan 0.000 0.436 65 Q N 0.887 120.712 119.800 0.042 0.000 2.077 65 Q HA -0.234 4.105 4.340 -0.000 0.000 0.206 65 Q C 1.872 177.903 176.000 0.052 0.000 0.989 65 Q CA 1.817 57.647 55.803 0.044 0.000 0.853 65 Q CB -0.207 28.543 28.738 0.020 0.000 0.907 65 Q HN 0.517 nan 8.270 nan 0.000 0.418 66 N N 0.267 118.990 118.700 0.039 0.000 2.309 66 N HA -0.088 4.652 4.740 -0.000 0.000 0.182 66 N C 1.505 177.039 175.510 0.040 0.000 1.018 66 N CA 1.174 54.246 53.050 0.037 0.000 0.876 66 N CB -0.365 38.135 38.487 0.023 0.000 0.972 66 N HN 0.252 nan 8.380 nan 0.000 0.434 67 A N 1.627 124.476 122.820 0.048 0.000 1.902 67 A HA -0.120 4.199 4.320 -0.000 0.000 0.217 67 A C 2.082 179.672 177.584 0.010 0.000 1.181 67 A CA 1.189 53.249 52.037 0.038 0.000 0.623 67 A CB -0.457 18.593 19.000 0.082 0.000 0.818 67 A HN 0.242 nan 8.150 nan 0.000 0.443 68 N N -0.297 118.423 118.700 0.033 0.000 2.120 68 N HA -0.150 4.590 4.740 -0.000 0.000 0.188 68 N C 1.719 177.247 175.510 0.030 0.000 1.024 68 N CA 1.638 54.674 53.050 -0.023 0.000 0.852 68 N CB -0.384 38.155 38.487 0.087 0.000 1.003 68 N HN 0.459 nan 8.380 nan 0.000 0.424 69 L N 1.951 123.246 121.223 0.119 0.000 2.046 69 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 69 L C 2.308 179.246 176.870 0.113 0.000 1.077 69 L CA 1.469 56.409 54.840 0.167 0.000 0.747 69 L CB -0.249 41.867 42.059 0.095 0.000 0.896 69 L HN -0.010 nan 8.230 nan 0.000 0.432 70 R N -0.419 120.110 120.500 0.048 0.000 2.081 70 R HA -0.096 4.244 4.340 -0.000 0.000 0.235 70 R C 2.274 178.576 176.300 0.003 0.000 1.131 70 R CA 1.259 57.373 56.100 0.025 0.000 0.960 70 R CB -0.701 29.602 30.300 0.006 0.000 0.856 70 R HN 0.544 nan 8.270 nan 0.000 0.436 71 A N 0.761 123.544 122.820 -0.061 0.000 1.902 71 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 71 A C 1.837 179.359 177.584 -0.102 0.000 1.181 71 A CA 1.202 53.159 52.037 -0.133 0.000 0.623 71 A CB -0.539 18.306 19.000 -0.258 0.000 0.818 71 A HN 0.178 nan 8.150 nan 0.000 0.443 72 F N 0.172 120.130 119.950 0.013 0.000 2.234 72 F HA -0.027 4.500 4.527 -0.000 0.000 0.299 72 F C 2.722 178.524 175.800 0.004 0.000 1.087 72 F CA 0.402 58.407 58.000 0.008 0.000 1.340 72 F CB -0.707 38.292 39.000 -0.002 0.000 1.031 72 F HN 0.262 nan 8.300 nan 0.000 0.500 73 A N -0.297 122.628 122.820 0.174 0.000 1.972 73 A HA 0.033 4.352 4.320 -0.000 0.000 0.219 73 A C 2.248 179.874 177.584 0.070 0.000 1.169 73 A CA 1.478 53.574 52.037 0.097 0.000 0.635 73 A CB -1.041 17.996 19.000 0.063 0.000 0.810 73 A HN 0.238 nan 8.150 nan 0.000 0.446 74 A N -1.808 121.046 122.820 0.056 0.000 2.251 74 A HA 0.428 4.748 4.320 -0.000 0.000 0.209 74 A C 1.685 179.298 177.584 0.049 0.000 1.187 74 A CA 1.081 53.140 52.037 0.036 0.000 0.823 74 A CB -0.907 18.099 19.000 0.010 0.000 0.846 74 A HN 1.841 nan 8.150 nan 0.000 0.486 75 G N -1.157 107.696 108.800 0.088 0.000 2.136 75 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.242 75 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.242 75 G C 0.190 175.153 174.900 0.105 0.000 0.989 75 G CA 0.107 45.271 45.100 0.106 0.000 0.682 75 G HN 0.755 nan 8.290 nan 0.000 0.522 76 V N 2.066 122.020 119.914 0.066 0.000 2.529 76 V HA 0.477 4.597 4.120 -0.000 0.000 0.292 76 V C 1.226 177.360 176.094 0.067 0.000 1.028 76 V CA 0.936 63.246 62.300 0.016 0.000 1.074 76 V CB 0.747 32.520 31.823 -0.083 0.000 0.958 76 V HN 0.805 nan 8.190 nan 0.000 0.481 77 T N 3.082 117.687 114.554 0.085 0.000 2.940 77 T HA 0.494 4.844 4.350 -0.000 0.000 0.288 77 T C -2.046 172.729 174.700 0.125 0.000 1.045 77 T CA -2.146 60.038 62.100 0.140 0.000 1.018 77 T CB 2.072 71.022 68.868 0.136 0.000 1.151 77 T HN 0.317 nan 8.240 nan 0.000 0.529 78 P HA 0.003 nan 4.420 nan 0.000 0.216 78 P C 1.655 179.119 177.300 0.273 0.000 1.150 78 P CA 1.404 64.637 63.100 0.222 0.000 0.837 78 P CB -0.267 31.619 31.700 0.309 0.000 0.786 79 A N -0.267 122.688 122.820 0.224 0.000 1.902 79 A HA -0.274 4.046 4.320 -0.000 0.000 0.217 79 A C 2.223 179.905 177.584 0.164 0.000 1.181 79 A CA 1.659 53.818 52.037 0.204 0.000 0.623 79 A CB -1.323 17.748 19.000 0.119 0.000 0.818 79 A HN 0.206 nan 8.150 nan 0.000 0.443 80 Q N -1.172 118.692 119.800 0.106 0.000 2.167 80 Q HA -0.163 4.177 4.340 -0.000 0.000 0.202 80 Q C 2.261 178.277 176.000 0.026 0.000 0.970 80 Q CA 1.472 57.310 55.803 0.059 0.000 0.855 80 Q CB -0.451 28.310 28.738 0.038 0.000 0.911 80 Q HN 0.765 nan 8.270 nan 0.000 0.438 81 C N -0.183 119.116 119.300 -0.000 0.000 2.429 81 C HA -0.130 4.330 4.460 -0.000 0.000 0.277 81 C C 2.256 177.140 174.990 -0.177 0.000 1.262 81 C CA 0.481 59.430 59.018 -0.116 0.000 1.733 81 C CB -1.004 26.624 27.740 -0.188 0.000 2.010 81 C HN 0.451 nan 8.230 nan 0.000 0.483 82 F N 1.333 121.271 119.950 -0.021 0.000 2.216 82 F HA -0.118 4.409 4.527 -0.000 0.000 0.300 82 F C 2.323 178.100 175.800 -0.038 0.000 1.085 82 F CA 1.670 59.641 58.000 -0.047 0.000 1.326 82 F CB -0.609 38.348 39.000 -0.072 0.000 1.027 82 F HN 0.371 nan 8.300 nan 0.000 0.497 83 E N -0.354 119.918 120.200 0.120 0.000 2.072 83 E HA -0.213 4.136 4.350 -0.000 0.000 0.191 83 E C 2.229 178.844 176.600 0.024 0.000 0.985 83 E CA 1.325 57.764 56.400 0.065 0.000 0.801 83 E CB -0.240 29.488 29.700 0.048 0.000 0.750 83 E HN 0.406 nan 8.360 nan 0.000 0.452 84 M N 0.416 120.013 119.600 -0.006 0.000 2.086 84 M HA -0.186 4.294 4.480 -0.000 0.000 0.261 84 M C 2.305 178.584 176.300 -0.034 0.000 1.067 84 M CA 1.415 56.697 55.300 -0.029 0.000 1.116 84 M CB -0.308 32.256 32.600 -0.059 0.000 1.348 84 M HN 0.125 nan 8.290 nan 0.000 0.407 85 L N -0.180 121.006 121.223 -0.061 0.000 2.046 85 L HA -0.189 4.150 4.340 -0.000 0.000 0.208 85 L C 2.853 179.722 176.870 -0.001 0.000 1.077 85 L CA 1.250 56.056 54.840 -0.058 0.000 0.747 85 L CB -0.900 41.092 42.059 -0.113 0.000 0.896 85 L HN 0.312 nan 8.230 nan 0.000 0.432 86 A N 0.050 122.886 122.820 0.027 0.000 1.908 86 A HA -0.184 4.135 4.320 -0.000 0.000 0.218 86 A C 2.251 179.843 177.584 0.013 0.000 1.181 86 A CA 1.569 53.624 52.037 0.030 0.000 0.627 86 A CB -0.722 18.301 19.000 0.038 0.000 0.818 86 A HN 0.380 nan 8.150 nan 0.000 0.445 87 L N -0.896 120.332 121.223 0.008 0.000 2.093 87 L HA -0.134 4.205 4.340 -0.000 0.000 0.208 87 L C 2.453 179.327 176.870 0.008 0.000 1.085 87 L CA 1.015 55.855 54.840 0.000 0.000 0.755 87 L CB -0.490 41.568 42.059 -0.001 0.000 0.904 87 L HN 0.377 nan 8.230 nan 0.000 0.435 88 I N -0.415 120.170 120.570 0.026 0.000 2.202 88 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 88 I C 2.788 178.966 176.117 0.102 0.000 1.091 88 I CA 0.846 62.199 61.300 0.088 0.000 1.368 88 I CB -0.227 37.801 38.000 0.047 0.000 1.058 88 I HN 0.183 nan 8.210 nan 0.000 0.410 89 R N 1.579 122.106 120.500 0.046 0.000 2.105 89 R HA -0.194 4.146 4.340 -0.000 0.000 0.239 89 R C 1.928 178.232 176.300 0.007 0.000 1.135 89 R CA 1.693 57.813 56.100 0.034 0.000 0.967 89 R CB -0.516 29.795 30.300 0.019 0.000 0.861 89 R HN 0.384 nan 8.270 nan 0.000 0.442 90 E N -0.174 120.019 120.200 -0.011 0.000 2.204 90 E HA -0.161 4.189 4.350 -0.000 0.000 0.195 90 E C 1.634 178.182 176.600 -0.087 0.000 0.990 90 E CA 1.239 57.617 56.400 -0.037 0.000 0.821 90 E CB 0.051 29.732 29.700 -0.031 0.000 0.750 90 E HN 0.370 nan 8.360 nan 0.000 0.477 91 K N -0.376 119.935 120.400 -0.148 0.000 2.314 91 K HA 0.032 4.352 4.320 -0.000 0.000 0.198 91 K C 0.212 176.480 176.600 -0.553 0.000 1.045 91 K CA 0.568 56.626 56.287 -0.383 0.000 0.988 91 K CB 0.426 32.580 32.500 -0.578 0.000 0.783 91 K HN 0.128 nan 8.250 nan 0.000 0.484 92 H N 0.350 119.402 119.070 -0.031 0.000 2.761 92 H HA 0.119 4.675 4.556 -0.000 0.000 0.263 92 H C -2.138 173.164 175.328 -0.043 0.000 1.292 92 H CA -1.634 54.392 56.048 -0.038 0.000 1.540 92 H CB 1.395 31.130 29.762 -0.045 0.000 1.569 92 H HN 0.002 nan 8.280 nan 0.000 0.510 93 P HA -0.104 nan 4.420 nan 0.000 0.223 93 P C 1.170 178.466 177.300 -0.005 0.000 1.151 93 P CA 1.094 64.199 63.100 0.007 0.000 0.787 93 P CB 0.365 32.061 31.700 -0.006 0.000 0.788 94 T N -4.155 110.393 114.554 -0.009 0.000 2.971 94 T HA 0.198 4.547 4.350 -0.000 0.000 0.252 94 T C 0.897 175.542 174.700 -0.091 0.000 1.022 94 T CA -0.358 61.715 62.100 -0.046 0.000 0.980 94 T CB -0.520 68.323 68.868 -0.041 0.000 1.044 94 T HN -0.007 nan 8.240 nan 0.000 0.501 95 I N 3.713 124.234 120.570 -0.082 0.000 2.556 95 I HA 0.306 4.476 4.170 -0.000 0.000 0.284 95 I C -2.689 173.301 176.117 -0.211 0.000 1.114 95 I CA -2.554 58.656 61.300 -0.149 0.000 1.418 95 I CB 1.235 39.150 38.000 -0.142 0.000 1.394 95 I HN -0.033 nan 8.210 nan 0.000 0.552 96 P HA 0.307 nan 4.420 nan 0.000 0.275 96 P C -1.064 176.054 177.300 -0.304 0.000 1.227 96 P CA 0.071 62.863 63.100 -0.515 0.000 0.781 96 P CB 0.641 31.634 31.700 -1.177 0.000 0.906 97 I N 2.328 122.796 120.570 -0.169 0.000 2.410 97 I HA 0.481 4.650 4.170 -0.000 0.000 0.286 97 I C 0.554 176.740 176.117 0.115 0.000 1.009 97 I CA -0.324 60.958 61.300 -0.031 0.000 1.111 97 I CB 1.957 39.936 38.000 -0.035 0.000 1.262 97 I HN 0.347 nan 8.210 nan 0.000 0.443 98 G N 6.912 115.829 108.800 0.194 0.000 2.416 98 G HA2 0.741 4.701 3.960 -0.000 0.000 0.329 98 G HA3 0.741 4.701 3.960 -0.000 0.000 0.329 98 G C -0.881 174.128 174.900 0.181 0.000 1.173 98 G CA -0.535 44.740 45.100 0.292 0.000 0.929 98 G HN 0.387 nan 8.290 nan 0.000 0.475 99 L N 1.834 123.153 121.223 0.159 0.000 2.334 99 L HA 0.484 4.824 4.340 -0.000 0.000 0.275 99 L C -0.412 176.535 176.870 0.129 0.000 1.036 99 L CA -1.079 53.830 54.840 0.116 0.000 0.807 99 L CB 1.980 44.100 42.059 0.101 0.000 1.231 99 L HN 0.179 nan 8.230 nan 0.000 0.438 100 L N 4.151 125.458 121.223 0.140 0.000 2.294 100 L HA 0.500 4.840 4.340 -0.000 0.000 0.283 100 L C -0.799 176.069 176.870 -0.003 0.000 1.015 100 L CA -0.103 54.779 54.840 0.071 0.000 0.831 100 L CB 1.273 43.449 42.059 0.195 0.000 1.217 100 L HN 0.606 nan 8.230 nan 0.000 0.420 101 M N 4.363 123.873 119.600 -0.150 0.000 2.662 101 M HA 0.416 4.896 4.480 -0.000 0.000 0.310 101 M C -0.987 175.043 176.300 -0.450 0.000 1.204 101 M CA -0.580 54.606 55.300 -0.190 0.000 0.891 101 M CB 1.959 34.431 32.600 -0.213 0.000 1.732 101 M HN 0.308 nan 8.290 nan 0.000 0.467 102 Y N -0.625 119.468 120.300 -0.344 0.000 2.419 102 Y HA 0.499 5.049 4.550 -0.000 0.000 0.328 102 Y C 1.324 176.932 175.900 -0.487 0.000 1.162 102 Y CA -0.134 57.681 58.100 -0.476 0.000 1.174 102 Y CB 1.382 39.327 38.460 -0.858 0.000 1.228 102 Y HN 0.860 nan 8.280 nan 0.000 0.473 103 A N 1.559 124.239 122.820 -0.234 0.000 1.908 103 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 103 A C 1.938 179.494 177.584 -0.046 0.000 1.181 103 A CA 2.286 54.227 52.037 -0.161 0.000 0.627 103 A CB -0.713 18.208 19.000 -0.132 0.000 0.818 103 A HN 0.911 nan 8.150 nan 0.000 0.445 104 N N 0.005 118.646 118.700 -0.098 0.000 2.149 104 N HA -0.106 4.634 4.740 -0.000 0.000 0.188 104 N C 1.475 177.023 175.510 0.063 0.000 1.019 104 N CA 1.499 54.590 53.050 0.069 0.000 0.857 104 N CB -0.404 38.182 38.487 0.164 0.000 0.997 104 N HN 0.514 nan 8.380 nan 0.000 0.426 105 L N -0.816 120.331 121.223 -0.127 0.000 2.201 105 L HA -0.078 4.262 4.340 -0.000 0.000 0.212 105 L C 1.900 178.657 176.870 -0.190 0.000 1.105 105 L CA 0.497 55.304 54.840 -0.056 0.000 0.775 105 L CB -0.183 41.845 42.059 -0.052 0.000 0.913 105 L HN 0.087 nan 8.230 nan 0.000 0.440 106 V N -1.092 118.593 119.914 -0.382 0.000 2.535 106 V HA -0.214 3.905 4.120 -0.000 0.000 0.246 106 V C 2.013 178.075 176.094 -0.055 0.000 1.045 106 V CA 1.332 63.243 62.300 -0.648 0.000 1.058 106 V CB -0.349 31.174 31.823 -0.500 0.000 0.689 106 V HN 0.348 nan 8.190 nan 0.000 0.461 107 F N 1.680 121.620 119.950 -0.017 0.000 2.416 107 F HA 0.027 4.553 4.527 -0.000 0.000 0.296 107 F C 2.077 177.895 175.800 0.031 0.000 1.099 107 F CA 1.041 59.059 58.000 0.030 0.000 1.427 107 F CB -0.363 38.693 39.000 0.093 0.000 1.079 107 F HN 0.202 nan 8.300 nan 0.000 0.536 108 N N 1.297 120.034 118.700 0.062 0.000 2.058 108 N HA -0.329 4.411 4.740 -0.000 0.000 0.200 108 N C 0.406 175.846 175.510 -0.117 0.000 1.033 108 N CA 2.555 55.622 53.050 0.027 0.000 0.880 108 N CB -0.616 37.936 38.487 0.107 0.000 1.069 108 N HN 0.461 nan 8.380 nan 0.000 0.461 109 N N -0.790 117.858 118.700 -0.086 0.000 2.401 109 N HA 0.403 5.143 4.740 -0.000 0.000 0.264 109 N C -1.141 174.287 175.510 -0.136 0.000 1.238 109 N CA 0.279 53.267 53.050 -0.102 0.000 0.889 109 N CB 1.301 39.770 38.487 -0.030 0.000 1.196 109 N HN 0.435 nan 8.380 nan 0.000 0.511 110 G N 0.446 109.102 108.800 -0.240 0.000 3.363 110 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.685 110 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.685 110 G C 0.370 175.227 174.900 -0.070 0.000 1.199 110 G CA -0.863 44.117 45.100 -0.199 0.000 0.946 110 G HN 0.152 nan 8.290 nan 0.000 0.558 111 I N 0.985 121.515 120.570 -0.067 0.000 2.252 111 I HA -0.120 4.050 4.170 -0.000 0.000 0.245 111 I C 2.441 178.698 176.117 0.233 0.000 1.102 111 I CA 1.855 63.205 61.300 0.083 0.000 1.385 111 I CB -0.111 37.836 38.000 -0.088 0.000 1.064 111 I HN 0.704 nan 8.210 nan 0.000 0.414 112 D N 0.920 121.394 120.400 0.123 0.000 2.117 112 D HA -0.163 4.477 4.640 -0.000 0.000 0.197 112 D C 2.195 178.519 176.300 0.041 0.000 0.987 112 D CA 1.435 55.536 54.000 0.170 0.000 0.829 112 D CB 0.085 40.969 40.800 0.140 0.000 0.961 112 D HN 0.290 nan 8.370 nan 0.000 0.460 113 A N -0.417 122.402 122.820 -0.002 0.000 1.940 113 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 113 A C 2.125 179.627 177.584 -0.138 0.000 1.176 113 A CA 1.243 53.227 52.037 -0.089 0.000 0.631 113 A CB -1.134 17.820 19.000 -0.077 0.000 0.814 113 A HN 0.447 nan 8.150 nan 0.000 0.446 114 F N -0.901 118.951 119.950 -0.164 0.000 2.146 114 F HA -0.137 4.390 4.527 -0.000 0.000 0.298 114 F C 2.028 177.658 175.800 -0.282 0.000 1.096 114 F CA 1.594 59.452 58.000 -0.237 0.000 1.275 114 F CB -0.315 38.559 39.000 -0.210 0.000 1.008 114 F HN 0.296 nan 8.300 nan 0.000 0.480 115 Y N -0.086 120.202 120.300 -0.020 0.000 2.314 115 Y HA -0.009 4.541 4.550 -0.000 0.000 0.293 115 Y C 2.528 178.160 175.900 -0.447 0.000 1.129 115 Y CA 1.030 59.059 58.100 -0.119 0.000 1.201 115 Y CB -1.028 37.492 38.460 0.100 0.000 0.999 115 Y HN 0.141 nan 8.280 nan 0.000 0.541 116 A N 0.402 122.845 122.820 -0.628 0.000 1.930 116 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 116 A C 2.247 179.629 177.584 -0.336 0.000 1.175 116 A CA 1.345 53.016 52.037 -0.611 0.000 0.627 116 A CB -0.406 18.288 19.000 -0.511 0.000 0.815 116 A HN 0.369 nan 8.150 nan 0.000 0.443 117 R N -1.012 119.217 120.500 -0.451 0.000 2.092 117 R HA -0.107 4.233 4.340 -0.000 0.000 0.231 117 R C 2.194 178.251 176.300 -0.405 0.000 1.119 117 R CA 1.407 57.170 56.100 -0.561 0.000 0.970 117 R CB -0.763 28.925 30.300 -1.020 0.000 0.864 117 R HN 0.587 nan 8.270 nan 0.000 0.440 118 C N 0.714 119.809 119.300 -0.341 0.000 2.429 118 C HA -0.085 4.375 4.460 -0.000 0.000 0.277 118 C C 2.601 177.604 174.990 0.021 0.000 1.262 118 C CA 0.652 59.651 59.018 -0.031 0.000 1.733 118 C CB -0.650 27.058 27.740 -0.053 0.000 2.010 118 C HN 0.557 nan 8.230 nan 0.000 0.483 119 E N 0.301 120.503 120.200 0.003 0.000 2.106 119 E HA -0.261 4.089 4.350 -0.000 0.000 0.192 119 E C 2.218 178.834 176.600 0.027 0.000 0.984 119 E CA 0.983 57.419 56.400 0.059 0.000 0.806 119 E CB -0.243 29.524 29.700 0.111 0.000 0.750 119 E HN 0.682 nan 8.360 nan 0.000 0.458 120 Q N 0.294 120.081 119.800 -0.022 0.000 2.124 120 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 120 Q C 2.168 178.170 176.000 0.004 0.000 0.977 120 Q CA 1.937 57.726 55.803 -0.023 0.000 0.850 120 Q CB 0.120 28.813 28.738 -0.075 0.000 0.901 120 Q HN 0.374 nan 8.270 nan 0.000 0.429 121 V N -4.168 115.764 119.914 0.030 0.000 3.406 121 V HA 0.351 4.471 4.120 -0.000 0.000 0.263 121 V C 1.084 177.209 176.094 0.051 0.000 1.172 121 V CA 0.856 63.196 62.300 0.066 0.000 1.140 121 V CB 0.030 31.947 31.823 0.156 0.000 0.784 121 V HN 0.423 nan 8.190 nan 0.000 0.467 122 G N 0.004 108.833 108.800 0.049 0.000 2.130 122 G HA2 -0.178 3.781 3.960 -0.000 0.000 0.216 122 G HA3 -0.178 3.781 3.960 -0.000 0.000 0.216 122 G C -0.037 174.888 174.900 0.041 0.000 0.999 122 G CA -0.052 45.072 45.100 0.040 0.000 0.686 122 G HN 0.683 nan 8.290 nan 0.000 0.515 123 V N 0.663 120.614 119.914 0.062 0.000 2.843 123 V HA 0.238 4.357 4.120 -0.000 0.000 0.305 123 V C 1.165 177.326 176.094 0.111 0.000 1.065 123 V CA 0.789 63.134 62.300 0.075 0.000 1.116 123 V CB 1.354 33.230 31.823 0.088 0.000 0.968 123 V HN 0.350 nan 8.190 nan 0.000 0.487 124 D N 1.092 121.574 120.400 0.136 0.000 2.380 124 D HA 0.116 4.756 4.640 -0.000 0.000 0.212 124 D C 0.641 177.149 176.300 0.347 0.000 1.021 124 D CA 0.765 54.888 54.000 0.206 0.000 0.884 124 D CB 0.951 41.810 40.800 0.099 0.000 1.001 124 D HN 0.683 nan 8.370 nan 0.000 0.506 125 S N -0.551 115.360 115.700 0.351 0.000 2.596 125 S HA 0.629 5.099 4.470 -0.000 0.000 0.270 125 S C -1.046 173.700 174.600 0.243 0.000 1.155 125 S CA -0.760 57.619 58.200 0.300 0.000 0.827 125 S CB 2.689 66.054 63.200 0.276 0.000 1.130 125 S HN -0.167 nan 8.310 nan 0.000 0.467 126 V N 1.549 121.578 119.914 0.190 0.000 2.668 126 V HA 0.523 4.643 4.120 -0.000 0.000 0.304 126 V C -1.081 175.009 176.094 -0.006 0.000 1.071 126 V CA -0.597 61.803 62.300 0.165 0.000 0.894 126 V CB 1.654 33.667 31.823 0.317 0.000 1.008 126 V HN 0.927 nan 8.190 nan 0.000 0.425 127 L N 5.848 127.030 121.223 -0.068 0.000 2.280 127 L HA 0.673 5.013 4.340 -0.000 0.000 0.287 127 L C -0.877 175.844 176.870 -0.248 0.000 1.023 127 L CA -0.532 54.177 54.840 -0.219 0.000 0.819 127 L CB 1.590 43.550 42.059 -0.166 0.000 1.212 127 L HN 0.498 nan 8.230 nan 0.000 0.420 128 V N 5.691 125.408 119.914 -0.328 0.000 2.333 128 V HA 0.268 4.388 4.120 -0.000 0.000 0.274 128 V C 1.140 176.985 176.094 -0.415 0.000 1.028 128 V CA 0.028 62.094 62.300 -0.391 0.000 0.851 128 V CB 0.874 32.411 31.823 -0.477 0.000 1.000 128 V HN 0.989 nan 8.190 nan 0.000 0.456 129 A N 3.994 126.505 122.820 -0.514 0.000 1.978 129 A HA -0.136 4.184 4.320 -0.000 0.000 0.220 129 A C 1.436 178.853 177.584 -0.278 0.000 1.170 129 A CA 1.823 53.583 52.037 -0.462 0.000 0.636 129 A CB -0.207 18.372 19.000 -0.703 0.000 0.810 129 A HN 0.909 nan 8.150 nan 0.000 0.448 130 D N -0.980 119.271 120.400 -0.248 0.000 2.525 130 D HA 0.257 4.896 4.640 -0.000 0.000 0.229 130 D C -0.468 175.739 176.300 -0.155 0.000 1.202 130 D CA -0.199 53.739 54.000 -0.104 0.000 0.828 130 D CB -0.193 40.628 40.800 0.036 0.000 1.008 130 D HN 0.052 nan 8.370 nan 0.000 0.493 131 V N 2.787 122.563 119.914 -0.229 0.000 2.304 131 V HA 0.331 4.451 4.120 -0.000 0.000 0.278 131 V C -1.987 174.074 176.094 -0.054 0.000 1.018 131 V CA -1.295 60.868 62.300 -0.229 0.000 0.814 131 V CB 1.639 33.131 31.823 -0.552 0.000 1.021 131 V HN 0.118 nan 8.190 nan 0.000 0.440 132 P HA 0.195 nan 4.420 nan 0.000 0.277 132 P C 1.265 178.605 177.300 0.067 0.000 1.271 132 P CA -0.190 62.934 63.100 0.040 0.000 0.795 132 P CB 1.479 33.184 31.700 0.009 0.000 1.101 133 V N -1.561 118.363 119.914 0.016 0.000 2.469 133 V HA -0.245 3.875 4.120 -0.000 0.000 0.251 133 V C 2.007 178.115 176.094 0.023 0.000 1.064 133 V CA 1.943 64.201 62.300 -0.069 0.000 1.066 133 V CB -1.860 29.871 31.823 -0.154 0.000 0.667 133 V HN 0.358 nan 8.190 nan 0.000 0.461 134 E N 0.696 120.910 120.200 0.023 0.000 2.209 134 E HA -0.148 4.202 4.350 -0.000 0.000 0.196 134 E C 2.028 178.651 176.600 0.039 0.000 0.993 134 E CA 1.514 57.932 56.400 0.031 0.000 0.819 134 E CB -0.212 29.498 29.700 0.016 0.000 0.745 134 E HN 0.672 nan 8.360 nan 0.000 0.477 135 E N -0.677 119.555 120.200 0.054 0.000 2.501 135 E HA 0.084 4.433 4.350 -0.000 0.000 0.201 135 E C 1.247 177.958 176.600 0.184 0.000 1.016 135 E CA 0.297 56.753 56.400 0.093 0.000 0.920 135 E CB 0.641 30.386 29.700 0.074 0.000 1.023 135 E HN 0.242 nan 8.360 nan 0.000 0.474 136 S N -0.063 115.724 115.700 0.145 0.000 2.496 136 S HA 0.085 4.555 4.470 -0.000 0.000 0.224 136 S C 2.121 176.868 174.600 0.244 0.000 0.996 136 S CA 0.545 58.908 58.200 0.272 0.000 0.927 136 S CB 0.140 63.495 63.200 0.257 0.000 0.774 136 S HN 0.175 nan 8.310 nan 0.000 0.524 137 A N 3.760 126.613 122.820 0.055 0.000 1.881 137 A HA -0.076 4.243 4.320 -0.000 0.000 0.219 137 A C 0.297 177.882 177.584 0.002 0.000 1.215 137 A CA 1.991 54.004 52.037 -0.040 0.000 0.648 137 A CB -1.971 16.986 19.000 -0.072 0.000 0.832 137 A HN 0.595 nan 8.150 nan 0.000 0.455 138 P HA -0.099 nan 4.420 nan 0.000 0.220 138 P C 1.102 178.289 177.300 -0.188 0.000 1.148 138 P CA 1.000 64.022 63.100 -0.130 0.000 0.803 138 P CB -0.250 31.311 31.700 -0.233 0.000 0.782 139 F N 1.333 121.306 119.950 0.039 0.000 2.128 139 F HA -0.077 4.450 4.527 -0.000 0.000 0.295 139 F C 2.785 178.486 175.800 -0.164 0.000 1.100 139 F CA 1.234 59.254 58.000 0.033 0.000 1.260 139 F CB -0.905 38.183 39.000 0.146 0.000 1.009 139 F HN -0.134 nan 8.300 nan 0.000 0.476 140 R N 0.685 121.276 120.500 0.152 0.000 2.092 140 R HA -0.139 4.201 4.340 -0.000 0.000 0.231 140 R C 1.761 178.014 176.300 -0.078 0.000 1.119 140 R CA 1.551 57.682 56.100 0.052 0.000 0.970 140 R CB -0.990 29.400 30.300 0.149 0.000 0.864 140 R HN 0.309 nan 8.270 nan 0.000 0.440 141 Q N 1.051 120.797 119.800 -0.089 0.000 2.079 141 Q HA -0.022 4.317 4.340 -0.000 0.000 0.200 141 Q C 2.351 178.272 176.000 -0.131 0.000 0.974 141 Q CA 1.811 57.554 55.803 -0.101 0.000 0.840 141 Q CB -0.146 28.541 28.738 -0.084 0.000 0.898 141 Q HN 0.534 nan 8.270 nan 0.000 0.430 142 A N 1.012 123.724 122.820 -0.180 0.000 1.930 142 A HA -0.071 4.248 4.320 -0.000 0.000 0.217 142 A C 2.282 179.716 177.584 -0.250 0.000 1.175 142 A CA 1.423 53.378 52.037 -0.137 0.000 0.627 142 A CB -0.804 18.150 19.000 -0.076 0.000 0.815 142 A HN 0.383 nan 8.150 nan 0.000 0.443 143 A N -0.004 122.417 122.820 -0.665 0.000 1.865 143 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 143 A C 2.142 179.674 177.584 -0.086 0.000 1.191 143 A CA 1.588 53.330 52.037 -0.492 0.000 0.623 143 A CB -0.690 18.097 19.000 -0.354 0.000 0.826 143 A HN 0.468 nan 8.150 nan 0.000 0.444 144 L N -1.166 120.005 121.223 -0.087 0.000 2.201 144 L HA -0.132 4.208 4.340 -0.000 0.000 0.212 144 L C 2.730 179.566 176.870 -0.057 0.000 1.105 144 L CA 0.995 55.817 54.840 -0.030 0.000 0.775 144 L CB -0.418 41.626 42.059 -0.026 0.000 0.913 144 L HN 0.348 nan 8.230 nan 0.000 0.440 145 R N -0.789 119.635 120.500 -0.126 0.000 2.189 145 R HA -0.103 4.237 4.340 -0.000 0.000 0.223 145 R C 0.829 176.893 176.300 -0.394 0.000 1.092 145 R CA 0.900 56.840 56.100 -0.267 0.000 0.989 145 R CB -0.154 29.910 30.300 -0.392 0.000 0.876 145 R HN 0.486 nan 8.270 nan 0.000 0.457 146 H N -0.166 118.916 119.070 0.020 0.000 2.486 146 H HA 0.235 4.791 4.556 -0.000 0.000 0.284 146 H C -0.327 175.045 175.328 0.074 0.000 1.103 146 H CA -0.409 55.674 56.048 0.059 0.000 1.089 146 H CB 0.313 30.140 29.762 0.109 0.000 1.603 146 H HN 0.095 nan 8.280 nan 0.000 0.557 147 N N 0.969 119.738 118.700 0.114 0.000 2.754 147 N HA -0.158 4.582 4.740 -0.000 0.000 0.248 147 N C -0.914 174.690 175.510 0.155 0.000 1.093 147 N CA 0.608 53.726 53.050 0.112 0.000 0.699 147 N CB -1.004 37.540 38.487 0.094 0.000 1.016 147 N HN 0.363 nan 8.380 nan 0.000 0.552 148 I N 0.218 120.897 120.570 0.181 0.000 2.474 148 I HA 0.460 4.630 4.170 -0.000 0.000 0.294 148 I C 0.747 176.969 176.117 0.176 0.000 1.005 148 I CA -0.993 60.444 61.300 0.228 0.000 1.113 148 I CB 1.730 39.944 38.000 0.357 0.000 1.289 148 I HN 0.071 nan 8.210 nan 0.000 0.436 149 A N 8.948 131.879 122.820 0.184 0.000 2.362 149 A HA 0.624 4.944 4.320 -0.000 0.000 0.276 149 A C -2.387 175.227 177.584 0.051 0.000 1.153 149 A CA -1.205 50.896 52.037 0.107 0.000 0.813 149 A CB -0.106 18.948 19.000 0.090 0.000 1.081 149 A HN 0.397 nan 8.150 nan 0.000 0.507 150 P HA 0.332 nan 4.420 nan 0.000 0.287 150 P C -0.773 176.302 177.300 -0.374 0.000 1.281 150 P CA -0.099 62.916 63.100 -0.141 0.000 0.781 150 P CB 1.033 32.704 31.700 -0.048 0.000 0.903 151 I N 4.418 124.647 120.570 -0.569 0.000 2.359 151 I HA 0.379 4.549 4.170 -0.000 0.000 0.294 151 I C 0.295 175.862 176.117 -0.916 0.000 0.987 151 I CA -0.639 60.275 61.300 -0.643 0.000 1.225 151 I CB 0.120 37.762 38.000 -0.596 0.000 1.366 151 I HN 0.212 nan 8.210 nan 0.000 0.466 152 F N 5.291 125.166 119.950 -0.126 0.000 2.492 152 F HA 0.538 5.064 4.527 -0.000 0.000 0.327 152 F C 0.518 176.286 175.800 -0.054 0.000 1.079 152 F CA -0.746 57.207 58.000 -0.079 0.000 0.967 152 F CB 1.466 40.450 39.000 -0.027 0.000 1.169 152 F HN 0.184 nan 8.300 nan 0.000 0.472 153 I N 2.194 122.832 120.570 0.113 0.000 2.396 153 I HA 0.194 4.363 4.170 -0.000 0.000 0.292 153 I C -0.586 175.575 176.117 0.074 0.000 0.999 153 I CA -0.401 60.929 61.300 0.049 0.000 1.310 153 I CB 1.090 39.013 38.000 -0.128 0.000 1.404 153 I HN 0.539 nan 8.210 nan 0.000 0.496 154 C N 9.314 128.659 119.300 0.075 0.000 2.264 154 C HA 0.531 4.991 4.460 -0.000 0.000 0.322 154 C C -2.339 172.654 174.990 0.004 0.000 1.210 154 C CA -2.078 56.960 59.018 0.034 0.000 1.539 154 C CB 0.304 28.066 27.740 0.037 0.000 2.167 154 C HN 0.463 nan 8.230 nan 0.000 0.463 155 P HA 0.205 nan 4.420 nan 0.000 0.272 155 P C -1.927 175.365 177.300 -0.013 0.000 1.223 155 P CA -1.069 62.010 63.100 -0.035 0.000 0.784 155 P CB 0.426 32.108 31.700 -0.029 0.000 0.923 156 P HA -0.122 nan 4.420 nan 0.000 0.226 156 P C 0.305 177.622 177.300 0.029 0.000 1.153 156 P CA 1.414 64.520 63.100 0.009 0.000 0.777 156 P CB -0.059 31.646 31.700 0.008 0.000 0.794 157 N N -0.631 118.083 118.700 0.022 0.000 2.235 157 N HA 0.153 4.892 4.740 -0.000 0.000 0.209 157 N C 0.335 175.864 175.510 0.032 0.000 1.122 157 N CA -0.317 52.751 53.050 0.030 0.000 0.845 157 N CB 0.074 38.571 38.487 0.017 0.000 1.004 157 N HN -0.093 nan 8.380 nan 0.000 0.499 158 A N 1.985 124.822 122.820 0.027 0.000 2.567 158 A HA 0.046 4.365 4.320 -0.000 0.000 0.240 158 A C 0.404 178.010 177.584 0.036 0.000 1.053 158 A CA -0.030 52.019 52.037 0.019 0.000 0.755 158 A CB -0.050 18.956 19.000 0.010 0.000 0.978 158 A HN 0.565 nan 8.150 nan 0.000 0.507 159 D N 1.407 121.821 120.400 0.022 0.000 2.398 159 D HA 0.073 4.713 4.640 -0.000 0.000 0.247 159 D C 0.606 176.926 176.300 0.034 0.000 1.227 159 D CA 0.045 54.064 54.000 0.032 0.000 0.980 159 D CB 0.255 41.064 40.800 0.015 0.000 1.106 159 D HN 0.500 nan 8.370 nan 0.000 0.493 160 D N -1.189 119.240 120.400 0.047 0.000 2.144 160 D HA -0.167 4.472 4.640 -0.000 0.000 0.199 160 D C 1.086 177.374 176.300 -0.020 0.000 0.984 160 D CA 1.188 55.226 54.000 0.063 0.000 0.834 160 D CB 0.054 40.900 40.800 0.076 0.000 0.955 160 D HN 0.319 nan 8.370 nan 0.000 0.465 161 D N -0.414 119.955 120.400 -0.051 0.000 2.117 161 D HA -0.125 4.515 4.640 -0.000 0.000 0.197 161 D C 1.964 178.185 176.300 -0.131 0.000 0.987 161 D CA 0.402 54.339 54.000 -0.105 0.000 0.829 161 D CB -0.299 40.453 40.800 -0.080 0.000 0.961 161 D HN 0.220 nan 8.370 nan 0.000 0.460 162 L N 0.540 121.711 121.223 -0.088 0.000 2.056 162 L HA -0.056 4.284 4.340 -0.000 0.000 0.207 162 L C 2.108 178.912 176.870 -0.109 0.000 1.078 162 L CA 1.302 56.079 54.840 -0.104 0.000 0.749 162 L CB -0.647 41.377 42.059 -0.059 0.000 0.901 162 L HN 0.009 nan 8.230 nan 0.000 0.433 163 L N -0.779 120.421 121.223 -0.040 0.000 2.042 163 L HA -0.241 4.098 4.340 -0.000 0.000 0.210 163 L C 2.761 179.618 176.870 -0.022 0.000 1.076 163 L CA 1.457 56.311 54.840 0.023 0.000 0.749 163 L CB -0.513 41.637 42.059 0.151 0.000 0.893 163 L HN 0.236 nan 8.230 nan 0.000 0.432 164 R N -0.674 119.714 120.500 -0.186 0.000 2.092 164 R HA -0.153 4.187 4.340 -0.000 0.000 0.231 164 R C 2.332 178.416 176.300 -0.361 0.000 1.119 164 R CA 1.198 57.065 56.100 -0.389 0.000 0.970 164 R CB -0.181 29.815 30.300 -0.507 0.000 0.864 164 R HN 0.493 nan 8.270 nan 0.000 0.440 165 Q N -0.139 119.409 119.800 -0.420 0.000 2.083 165 Q HA -0.075 4.264 4.340 -0.000 0.000 0.198 165 Q C 2.200 177.761 176.000 -0.732 0.000 0.969 165 Q CA 1.146 56.487 55.803 -0.769 0.000 0.838 165 Q CB 0.150 28.441 28.738 -0.745 0.000 0.900 165 Q HN 0.136 nan 8.270 nan 0.000 0.436 166 V N 1.092 120.773 119.914 -0.388 0.000 2.332 166 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 166 V C 2.272 178.309 176.094 -0.095 0.000 1.055 166 V CA 1.903 64.079 62.300 -0.207 0.000 1.038 166 V CB -0.962 30.822 31.823 -0.064 0.000 0.651 166 V HN 0.405 nan 8.190 nan 0.000 0.450 167 A N -0.737 122.036 122.820 -0.078 0.000 1.908 167 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 167 A C 2.569 180.148 177.584 -0.008 0.000 1.181 167 A CA 2.413 54.453 52.037 0.004 0.000 0.627 167 A CB -0.770 18.285 19.000 0.092 0.000 0.818 167 A HN 0.510 nan 8.150 nan 0.000 0.445 168 S N -2.059 113.570 115.700 -0.117 0.000 2.387 168 S HA -0.077 4.393 4.470 -0.000 0.000 0.226 168 S C 1.864 176.540 174.600 0.125 0.000 1.026 168 S CA 1.255 59.426 58.200 -0.049 0.000 0.972 168 S CB -0.399 62.704 63.200 -0.161 0.000 0.814 168 S HN 0.573 nan 8.310 nan 0.000 0.477 169 Y N 1.465 121.726 120.300 -0.066 0.000 2.448 169 Y HA 0.392 4.942 4.550 -0.000 0.000 0.289 169 Y C 1.719 177.734 175.900 0.192 0.000 1.114 169 Y CA -0.522 57.550 58.100 -0.045 0.000 1.235 169 Y CB -1.209 37.026 38.460 -0.375 0.000 1.045 169 Y HN 0.275 nan 8.280 nan 0.000 0.554 170 G N 0.710 109.742 108.800 0.387 0.000 2.504 170 G HA2 0.555 4.515 3.960 -0.000 0.000 0.288 170 G HA3 0.555 4.515 3.960 -0.000 0.000 0.288 170 G C -0.151 174.850 174.900 0.169 0.000 1.182 170 G CA -0.465 44.870 45.100 0.393 0.000 0.894 170 G HN -0.089 nan 8.290 nan 0.000 0.521 171 R N -1.194 119.348 120.500 0.070 0.000 2.764 171 R HA 0.607 4.947 4.340 -0.000 0.000 0.270 171 R C 0.703 176.976 176.300 -0.046 0.000 1.014 171 R CA 0.095 56.223 56.100 0.045 0.000 0.904 171 R CB 1.287 31.632 30.300 0.076 0.000 1.236 171 R HN 1.316 nan 8.270 nan 0.000 0.466 172 G N 0.765 109.574 108.800 0.015 0.000 5.426 172 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.297 172 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.297 172 G C -0.581 174.300 174.900 -0.031 0.000 1.422 172 G CA 0.881 45.935 45.100 -0.075 0.000 0.938 172 G HN 0.727 nan 8.290 nan 0.000 0.754 173 Y N -1.262 118.889 120.300 -0.249 0.000 2.655 173 Y HA 0.776 5.326 4.550 -0.001 0.000 0.336 173 Y C -0.442 175.418 175.900 -0.066 0.000 1.154 173 Y CA -0.549 57.478 58.100 -0.122 0.000 1.055 173 Y CB 0.934 39.374 38.460 -0.033 0.000 1.295 173 Y HN 0.295 nan 8.280 nan 0.000 0.465 174 T N 2.301 116.886 114.554 0.053 0.000 2.771 174 T HA 0.216 4.566 4.350 -0.000 0.000 0.281 174 T C -1.620 173.184 174.700 0.173 0.000 0.982 174 T CA -0.341 61.773 62.100 0.023 0.000 0.978 174 T CB 0.257 69.144 68.868 0.032 0.000 0.930 174 T HN 0.577 nan 8.240 nan 0.000 0.447 175 Y N 4.132 124.450 120.300 0.031 0.000 2.486 175 Y HA 0.440 4.989 4.550 -0.000 0.000 0.348 175 Y C -0.460 175.466 175.900 0.042 0.000 1.000 175 Y CA -1.160 57.029 58.100 0.148 0.000 1.253 175 Y CB 0.277 38.788 38.460 0.085 0.000 1.140 175 Y HN 0.455 nan 8.280 nan 0.000 0.526 176 L N 8.030 129.256 121.223 0.004 0.000 2.255 176 L HA 0.374 4.714 4.340 -0.000 0.000 0.289 176 L C -1.290 175.583 176.870 0.004 0.000 1.046 176 L CA -0.559 54.286 54.840 0.009 0.000 0.816 176 L CB 0.506 42.534 42.059 -0.051 0.000 1.197 176 L HN 0.667 nan 8.230 nan 0.000 0.427 177 L N 3.771 125.019 121.223 0.042 0.000 2.367 177 L HA 0.280 4.620 4.340 -0.000 0.000 0.275 177 L C 1.308 178.145 176.870 -0.055 0.000 1.129 177 L CA 0.719 55.525 54.840 -0.058 0.000 0.839 177 L CB 1.418 43.354 42.059 -0.204 0.000 1.133 177 L HN 0.792 nan 8.230 nan 0.000 0.453 178 S N 4.461 120.154 115.700 -0.010 0.000 2.428 178 S HA 0.037 4.507 4.470 -0.000 0.000 0.230 178 S C 0.194 174.823 174.600 0.048 0.000 1.014 178 S CA 0.975 59.203 58.200 0.046 0.000 0.957 178 S CB -0.242 63.033 63.200 0.126 0.000 0.784 178 S HN 0.767 nan 8.310 nan 0.000 0.499 179 R N -0.297 120.223 120.500 0.034 0.000 2.774 179 R HA 0.427 4.766 4.340 -0.000 0.000 0.279 179 R C -0.619 175.711 176.300 0.049 0.000 1.022 179 R CA -0.657 55.481 56.100 0.064 0.000 0.855 179 R CB 0.469 30.843 30.300 0.124 0.000 1.279 179 R HN 0.080 nan 8.270 nan 0.000 0.485 180 S N -0.120 115.617 115.700 0.061 0.000 2.625 180 S HA 0.751 5.221 4.470 -0.000 0.000 0.258 180 S C 0.930 175.623 174.600 0.156 0.000 1.256 180 S CA 0.305 58.546 58.200 0.069 0.000 0.983 180 S CB 0.414 63.644 63.200 0.051 0.000 1.032 180 S HN 1.625 nan 8.310 nan 0.000 0.572 181 G N -1.068 107.821 108.800 0.148 0.000 2.508 181 G HA2 0.062 4.022 3.960 -0.000 0.000 0.220 181 G HA3 0.062 4.022 3.960 -0.000 0.000 0.220 181 G C -0.255 174.811 174.900 0.276 0.000 1.287 181 G CA 0.130 45.332 45.100 0.169 0.000 0.916 181 G HN 2.149 nan 8.290 nan 0.000 0.574 182 V N -2.968 117.058 119.914 0.187 0.000 3.155 182 V HA 0.943 5.063 4.120 -0.000 0.000 0.313 182 V C 1.023 176.895 176.094 -0.370 0.000 1.162 182 V CA 0.327 62.676 62.300 0.081 0.000 1.048 182 V CB 1.115 32.950 31.823 0.021 0.000 1.092 182 V HN 2.350 nan 8.190 nan 0.000 0.447 183 T N -0.830 113.324 114.554 -0.667 0.000 2.906 183 T HA 0.563 4.912 4.350 -0.000 0.000 0.320 183 T C 0.316 174.732 174.700 -0.474 0.000 1.088 183 T CA 0.456 61.961 62.100 -0.992 0.000 1.120 183 T CB 0.356 68.840 68.868 -0.641 0.000 1.000 183 T HN 2.287 nan 8.240 nan 0.000 0.550 184 G N -0.538 108.039 108.800 -0.372 0.000 2.404 184 G HA2 0.594 4.554 3.960 -0.000 0.000 0.298 184 G HA3 0.594 4.554 3.960 -0.000 0.000 0.298 184 G C 0.062 174.908 174.900 -0.091 0.000 1.577 184 G CA -0.302 44.700 45.100 -0.163 0.000 0.847 184 G HN 0.948 nan 8.290 nan 0.000 0.598 185 A N -0.161 122.633 122.820 -0.043 0.000 2.147 185 A HA 0.381 4.701 4.320 -0.000 0.000 0.211 185 A C 1.702 179.295 177.584 0.015 0.000 1.160 185 A CA 1.657 53.692 52.037 -0.003 0.000 0.781 185 A CB 0.007 19.002 19.000 -0.010 0.000 0.842 185 A HN 0.575 nan 8.150 nan 0.000 0.475 186 E N 0.303 120.506 120.200 0.004 0.000 2.102 186 E HA -0.022 4.328 4.350 -0.000 0.000 0.190 186 E C 0.668 177.284 176.600 0.026 0.000 0.971 186 E CA 0.349 56.756 56.400 0.013 0.000 0.821 186 E CB -0.029 29.673 29.700 0.004 0.000 0.777 186 E HN 0.496 nan 8.360 nan 0.000 0.460 187 N N 1.279 119.996 118.700 0.028 0.000 2.399 187 N HA 0.088 4.828 4.740 -0.000 0.000 0.259 187 N C -0.803 174.747 175.510 0.066 0.000 1.160 187 N CA 0.143 53.221 53.050 0.045 0.000 0.946 187 N CB 0.139 38.656 38.487 0.050 0.000 1.156 187 N HN 0.065 nan 8.380 nan 0.000 0.489 188 R N 1.951 122.488 120.500 0.062 0.000 2.490 188 R HA 0.592 4.932 4.340 -0.000 0.000 0.278 188 R C 0.827 177.171 176.300 0.074 0.000 1.069 188 R CA -0.157 55.986 56.100 0.071 0.000 1.080 188 R CB -0.167 30.168 30.300 0.058 0.000 1.030 188 R HN 0.650 nan 8.270 nan 0.000 0.491 189 G N -0.231 108.617 108.800 0.080 0.000 2.349 189 G HA2 0.464 4.424 3.960 -0.000 0.000 0.281 189 G HA3 0.464 4.424 3.960 -0.000 0.000 0.281 189 G C 0.852 175.786 174.900 0.056 0.000 1.182 189 G CA 0.318 45.462 45.100 0.074 0.000 0.899 189 G HN 1.276 nan 8.290 nan 0.000 0.455 190 A N 2.900 125.751 122.820 0.052 0.000 2.307 190 A HA 0.378 4.697 4.320 -0.000 0.000 0.218 190 A C 0.599 178.209 177.584 0.044 0.000 1.228 190 A CA -0.000 52.064 52.037 0.045 0.000 0.857 190 A CB 0.003 19.026 19.000 0.039 0.000 0.897 190 A HN 0.479 nan 8.150 nan 0.000 0.495 191 L N 1.894 123.144 121.223 0.045 0.000 2.275 191 L HA 0.391 4.731 4.340 -0.000 0.000 0.288 191 L C -2.121 174.785 176.870 0.060 0.000 1.046 191 L CA -2.083 52.785 54.840 0.047 0.000 0.805 191 L CB 1.124 43.207 42.059 0.040 0.000 1.193 191 L HN 0.044 nan 8.230 nan 0.000 0.426 192 P HA -0.020 nan 4.420 nan 0.000 0.260 192 P C 0.149 177.527 177.300 0.129 0.000 1.185 192 P CA 0.324 63.520 63.100 0.161 0.000 0.763 192 P CB 0.495 32.286 31.700 0.152 0.000 0.776 193 L N 2.228 123.477 121.223 0.043 0.000 2.766 193 L HA 0.081 4.420 4.340 -0.000 0.000 0.242 193 L C 1.838 178.688 176.870 -0.035 0.000 1.136 193 L CA -0.090 54.739 54.840 -0.018 0.000 0.933 193 L CB -0.567 41.445 42.059 -0.078 0.000 1.241 193 L HN 0.367 nan 8.230 nan 0.000 0.522 194 H N -1.097 117.988 119.070 0.024 0.000 2.390 194 H HA -0.234 4.322 4.556 -0.000 0.000 0.298 194 H C 2.272 177.613 175.328 0.022 0.000 1.106 194 H CA 2.109 58.166 56.048 0.014 0.000 1.297 194 H CB -0.163 29.610 29.762 0.018 0.000 1.375 194 H HN 0.329 nan 8.280 nan 0.000 0.509 195 H N 0.287 119.411 119.070 0.090 0.000 2.299 195 H HA -0.100 4.455 4.556 -0.001 0.000 0.302 195 H C 1.855 177.169 175.328 -0.023 0.000 1.078 195 H CA 1.099 57.159 56.048 0.019 0.000 1.323 195 H CB -0.046 29.725 29.762 0.015 0.000 1.381 195 H HN 0.187 nan 8.280 nan 0.000 0.498 196 L N 1.324 122.500 121.223 -0.077 0.000 2.042 196 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 196 L C 2.822 179.589 176.870 -0.172 0.000 1.076 196 L CA 1.224 55.977 54.840 -0.146 0.000 0.749 196 L CB -1.140 40.896 42.059 -0.038 0.000 0.893 196 L HN 0.358 nan 8.230 nan 0.000 0.432 197 I N -0.872 119.625 120.570 -0.121 0.000 2.286 197 I HA -0.253 3.917 4.170 -0.000 0.000 0.248 197 I C 2.363 178.384 176.117 -0.160 0.000 1.115 197 I CA 0.930 62.154 61.300 -0.125 0.000 1.392 197 I CB -0.228 37.708 38.000 -0.107 0.000 1.065 197 I HN 0.274 nan 8.210 nan 0.000 0.418 198 E N 0.704 120.801 120.200 -0.172 0.000 2.072 198 E HA -0.154 4.195 4.350 -0.000 0.000 0.190 198 E C 2.141 178.552 176.600 -0.315 0.000 0.982 198 E CA 0.825 57.106 56.400 -0.197 0.000 0.803 198 E CB -0.194 29.418 29.700 -0.147 0.000 0.755 198 E HN 0.307 nan 8.360 nan 0.000 0.453 199 K N 0.947 121.094 120.400 -0.423 0.000 2.026 199 K HA -0.052 4.268 4.320 -0.000 0.000 0.208 199 K C 2.407 178.665 176.600 -0.569 0.000 1.048 199 K CA 0.587 56.516 56.287 -0.597 0.000 0.929 199 K CB -0.634 31.524 32.500 -0.571 0.000 0.713 199 K HN 0.153 nan 8.250 nan 0.000 0.439 200 L N 0.864 121.907 121.223 -0.300 0.000 2.012 200 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 200 L C 2.444 179.200 176.870 -0.189 0.000 1.073 200 L CA 1.567 56.306 54.840 -0.168 0.000 0.748 200 L CB -0.373 41.626 42.059 -0.100 0.000 0.891 200 L HN 0.159 nan 8.230 nan 0.000 0.431 201 K N -0.240 120.024 120.400 -0.226 0.000 2.057 201 K HA -0.245 4.075 4.320 -0.000 0.000 0.207 201 K C 2.079 178.473 176.600 -0.343 0.000 1.049 201 K CA 1.555 57.702 56.287 -0.234 0.000 0.931 201 K CB -0.153 32.228 32.500 -0.200 0.000 0.714 201 K HN 0.297 nan 8.250 nan 0.000 0.440 202 E N 0.092 120.053 120.200 -0.400 0.000 2.097 202 E HA -0.208 4.142 4.350 -0.000 0.000 0.196 202 E C 0.811 177.226 176.600 -0.308 0.000 1.000 202 E CA 1.256 57.395 56.400 -0.434 0.000 0.804 202 E CB 0.059 29.412 29.700 -0.580 0.000 0.740 202 E HN 0.336 nan 8.360 nan 0.000 0.454 203 Y N -0.279 119.940 120.300 -0.135 0.000 2.470 203 Y HA 0.149 4.699 4.550 -0.000 0.000 0.284 203 Y C -0.211 175.753 175.900 0.107 0.000 1.188 203 Y CA 0.407 58.507 58.100 -0.000 0.000 1.269 203 Y CB -0.761 37.682 38.460 -0.028 0.000 1.094 203 Y HN 0.150 nan 8.280 nan 0.000 0.518 204 H N -1.599 117.511 119.070 0.066 0.000 2.713 204 H HA -0.090 4.466 4.556 -0.000 0.000 0.311 204 H C 0.761 176.107 175.328 0.029 0.000 1.175 204 H CA -0.030 56.037 56.048 0.031 0.000 1.143 204 H CB -1.380 28.404 29.762 0.038 0.000 1.434 204 H HN 0.406 nan 8.280 nan 0.000 0.418 205 A N 0.354 123.225 122.820 0.085 0.000 2.366 205 A HA 0.700 5.020 4.320 -0.000 0.000 0.249 205 A C 1.066 178.662 177.584 0.019 0.000 1.084 205 A CA -0.058 52.013 52.037 0.057 0.000 0.794 205 A CB 0.343 19.360 19.000 0.029 0.000 1.034 205 A HN 0.850 nan 8.150 nan 0.000 0.491 206 A N 1.711 124.543 122.820 0.019 0.000 2.507 206 A HA 0.483 4.803 4.320 -0.000 0.000 0.235 206 A C -2.226 175.304 177.584 -0.091 0.000 1.070 206 A CA -0.780 51.248 52.037 -0.015 0.000 0.768 206 A CB -0.870 18.129 19.000 -0.002 0.000 1.011 206 A HN 0.621 nan 8.150 nan 0.000 0.502 207 P HA 0.203 nan 4.420 nan 0.000 0.265 207 P C -0.435 176.722 177.300 -0.237 0.000 1.187 207 P CA 0.642 63.509 63.100 -0.389 0.000 0.766 207 P CB 0.518 31.581 31.700 -1.061 0.000 0.820 208 A N 4.095 126.812 122.820 -0.172 0.000 2.328 208 A HA 0.482 4.802 4.320 -0.000 0.000 0.284 208 A C -0.454 177.089 177.584 -0.069 0.000 1.160 208 A CA -0.387 51.607 52.037 -0.071 0.000 0.818 208 A CB -0.189 18.766 19.000 -0.075 0.000 1.087 208 A HN 0.505 nan 8.150 nan 0.000 0.504 209 L N 2.450 123.658 121.223 -0.024 0.000 2.325 209 L HA 0.373 4.712 4.340 -0.000 0.000 0.281 209 L C 0.304 177.042 176.870 -0.221 0.000 1.004 209 L CA -0.360 54.403 54.840 -0.129 0.000 0.823 209 L CB 1.713 43.612 42.059 -0.267 0.000 1.236 209 L HN 0.879 nan 8.230 nan 0.000 0.415 210 Q N 1.848 121.545 119.800 -0.172 0.000 2.286 210 Q HA 0.562 4.902 4.340 -0.000 0.000 0.257 210 Q C -0.355 175.518 176.000 -0.211 0.000 0.941 210 Q CA -0.236 55.464 55.803 -0.172 0.000 0.912 210 Q CB 1.555 30.247 28.738 -0.077 0.000 1.192 210 Q HN 0.801 nan 8.270 nan 0.000 0.410 211 G N 2.049 110.711 108.800 -0.231 0.000 2.672 211 G HA2 0.705 4.664 3.960 -0.000 0.000 0.292 211 G HA3 0.705 4.664 3.960 -0.000 0.000 0.292 211 G C -1.641 173.500 174.900 0.402 0.000 1.375 211 G CA -0.479 44.627 45.100 0.009 0.000 0.890 211 G HN 0.578 nan 8.290 nan 0.000 0.476 212 F N -0.873 119.156 119.950 0.132 0.000 2.162 212 F HA 0.177 4.704 4.527 -0.000 0.000 0.528 212 F C 1.076 176.923 175.800 0.078 0.000 1.298 212 F CA 0.599 58.665 58.000 0.110 0.000 1.692 212 F CB -0.856 38.212 39.000 0.112 0.000 2.719 212 F HN 2.073 nan 8.300 nan 0.000 0.721 213 G N 2.212 111.101 108.800 0.148 0.000 2.148 213 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.254 213 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.254 213 G C -0.001 174.974 174.900 0.124 0.000 0.981 213 G CA -0.041 45.127 45.100 0.112 0.000 0.670 213 G HN 0.750 nan 8.290 nan 0.000 0.528 214 I N 1.836 122.496 120.570 0.151 0.000 2.294 214 I HA 0.352 4.522 4.170 -0.000 0.000 0.295 214 I C 0.884 177.128 176.117 0.213 0.000 1.098 214 I CA 0.526 61.924 61.300 0.164 0.000 1.277 214 I CB 0.796 38.903 38.000 0.178 0.000 1.434 214 I HN 0.047 nan 8.210 nan 0.000 0.498 215 S N 3.096 118.913 115.700 0.196 0.000 2.787 215 S HA 0.141 4.610 4.470 -0.000 0.000 0.255 215 S C 0.313 175.103 174.600 0.317 0.000 1.051 215 S CA -0.360 58.000 58.200 0.267 0.000 1.124 215 S CB 0.563 63.851 63.200 0.147 0.000 1.104 215 S HN 0.745 nan 8.310 nan 0.000 0.623 216 S N 0.300 116.107 115.700 0.179 0.000 2.556 216 S HA 0.554 5.024 4.470 -0.000 0.000 0.271 216 S C -2.999 171.582 174.600 -0.032 0.000 1.135 216 S CA -1.159 57.097 58.200 0.093 0.000 0.858 216 S CB 1.739 64.984 63.200 0.075 0.000 1.114 216 S HN -0.224 nan 8.310 nan 0.000 0.468 217 P HA -0.151 nan 4.420 nan 0.000 0.218 217 P C 1.414 178.664 177.300 -0.083 0.000 1.148 217 P CA 1.568 64.572 63.100 -0.160 0.000 0.822 217 P CB -0.023 31.578 31.700 -0.166 0.000 0.784 218 E N 0.104 120.280 120.200 -0.040 0.000 2.265 218 E HA -0.227 4.122 4.350 -0.000 0.000 0.196 218 E C 1.703 178.300 176.600 -0.006 0.000 0.996 218 E CA 0.956 57.345 56.400 -0.019 0.000 0.832 218 E CB -0.753 28.945 29.700 -0.003 0.000 0.756 218 E HN 0.347 nan 8.360 nan 0.000 0.491 219 Q N 0.583 120.384 119.800 0.003 0.000 2.245 219 Q HA -0.031 4.309 4.340 -0.000 0.000 0.201 219 Q C 2.278 178.285 176.000 0.013 0.000 0.955 219 Q CA 1.026 56.841 55.803 0.019 0.000 0.870 219 Q CB 0.336 29.102 28.738 0.046 0.000 0.945 219 Q HN 0.203 nan 8.270 nan 0.000 0.461 220 V N 0.799 120.710 119.914 -0.005 0.000 2.283 220 V HA -0.249 3.871 4.120 -0.000 0.000 0.243 220 V C 2.384 178.475 176.094 -0.005 0.000 1.039 220 V CA 2.053 64.355 62.300 0.002 0.000 1.016 220 V CB -0.724 31.073 31.823 -0.043 0.000 0.650 220 V HN 0.451 nan 8.190 nan 0.000 0.449 221 S N 1.232 116.920 115.700 -0.021 0.000 2.399 221 S HA -0.122 4.348 4.470 -0.000 0.000 0.231 221 S C 2.054 176.652 174.600 -0.003 0.000 1.022 221 S CA 1.295 59.487 58.200 -0.013 0.000 0.983 221 S CB -0.529 62.659 63.200 -0.019 0.000 0.803 221 S HN 0.560 nan 8.310 nan 0.000 0.480 222 A N 1.929 124.748 122.820 -0.001 0.000 1.930 222 A HA 0.399 4.719 4.320 -0.000 0.000 0.217 222 A C 2.500 180.072 177.584 -0.020 0.000 1.175 222 A CA 1.460 53.499 52.037 0.003 0.000 0.627 222 A CB -1.330 17.677 19.000 0.011 0.000 0.815 222 A HN 0.816 nan 8.150 nan 0.000 0.443 223 A N -0.505 122.301 122.820 -0.022 0.000 1.930 223 A HA 0.031 4.351 4.320 -0.000 0.000 0.217 223 A C 2.192 179.746 177.584 -0.050 0.000 1.175 223 A CA 1.690 53.698 52.037 -0.049 0.000 0.627 223 A CB -0.805 18.179 19.000 -0.026 0.000 0.815 223 A HN 0.355 nan 8.150 nan 0.000 0.443 224 V N -0.188 119.714 119.914 -0.020 0.000 2.358 224 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 224 V C 2.608 178.695 176.094 -0.012 0.000 1.047 224 V CA 2.239 64.532 62.300 -0.012 0.000 1.035 224 V CB -0.772 31.055 31.823 0.007 0.000 0.658 224 V HN 0.642 nan 8.190 nan 0.000 0.452 225 R N 0.338 120.836 120.500 -0.003 0.000 2.120 225 R HA -0.105 4.235 4.340 -0.000 0.000 0.234 225 R C 2.098 178.417 176.300 0.031 0.000 1.123 225 R CA 1.451 57.563 56.100 0.020 0.000 0.975 225 R CB -0.397 29.925 30.300 0.036 0.000 0.866 225 R HN 0.500 nan 8.270 nan 0.000 0.446 226 A N -0.871 121.924 122.820 -0.042 0.000 2.168 226 A HA 0.159 4.479 4.320 -0.000 0.000 0.215 226 A C 1.420 178.939 177.584 -0.107 0.000 1.152 226 A CA 1.016 52.941 52.037 -0.187 0.000 0.716 226 A CB -0.174 18.470 19.000 -0.593 0.000 0.794 226 A HN 0.573 nan 8.150 nan 0.000 0.465 227 G N -2.700 106.062 108.800 -0.064 0.000 2.184 227 G HA2 0.185 4.144 3.960 -0.000 0.000 0.206 227 G HA3 0.185 4.144 3.960 -0.000 0.000 0.206 227 G C 0.381 175.234 174.900 -0.078 0.000 0.995 227 G CA 0.134 45.202 45.100 -0.055 0.000 0.651 227 G HN 1.440 nan 8.290 nan 0.000 0.511 228 A N 0.215 122.983 122.820 -0.087 0.000 2.332 228 A HA 0.832 5.152 4.320 -0.000 0.000 0.258 228 A C 1.613 179.157 177.584 -0.066 0.000 1.087 228 A CA 0.939 52.923 52.037 -0.087 0.000 0.802 228 A CB 0.738 19.687 19.000 -0.085 0.000 1.042 228 A HN 1.667 nan 8.150 nan 0.000 0.489 229 A N 0.347 123.113 122.820 -0.090 0.000 2.208 229 A HA 0.506 4.826 4.320 -0.000 0.000 0.209 229 A C 1.118 178.742 177.584 0.066 0.000 1.161 229 A CA 1.417 53.420 52.037 -0.055 0.000 0.782 229 A CB -0.620 18.216 19.000 -0.274 0.000 0.816 229 A HN 2.341 nan 8.150 nan 0.000 0.477 230 G N -2.803 106.015 108.800 0.030 0.000 2.323 230 G HA2 0.612 4.572 3.960 -0.000 0.000 0.291 230 G HA3 0.612 4.572 3.960 -0.000 0.000 0.291 230 G C -1.245 173.661 174.900 0.010 0.000 1.278 230 G CA 0.038 45.174 45.100 0.061 0.000 0.860 230 G HN 1.282 nan 8.290 nan 0.000 0.504 231 A N -0.982 121.856 122.820 0.030 0.000 2.572 231 A HA 0.854 5.173 4.320 -0.000 0.000 0.295 231 A C -1.246 176.314 177.584 -0.040 0.000 1.072 231 A CA -0.561 51.481 52.037 0.009 0.000 0.691 231 A CB 1.366 20.425 19.000 0.098 0.000 1.291 231 A HN 1.010 nan 8.150 nan 0.000 0.404 232 I N 1.019 121.541 120.570 -0.080 0.000 2.474 232 I HA 0.529 4.699 4.170 -0.000 0.000 0.294 232 I C 0.183 176.345 176.117 0.076 0.000 1.005 232 I CA -0.429 60.812 61.300 -0.098 0.000 1.113 232 I CB 2.164 40.101 38.000 -0.105 0.000 1.289 232 I HN 0.528 nan 8.210 nan 0.000 0.436 233 S N 3.386 119.157 115.700 0.119 0.000 2.519 233 S HA 0.731 5.201 4.470 -0.000 0.000 0.309 233 S C 0.224 174.983 174.600 0.265 0.000 1.100 233 S CA -0.205 58.168 58.200 0.289 0.000 1.059 233 S CB 1.435 64.988 63.200 0.588 0.000 1.008 233 S HN 0.857 nan 8.310 nan 0.000 0.478 234 G N 2.232 111.166 108.800 0.223 0.000 2.682 234 G HA2 0.085 4.045 3.960 -0.000 0.000 0.200 234 G HA3 0.085 4.045 3.960 -0.000 0.000 0.200 234 G C 1.243 176.262 174.900 0.199 0.000 1.179 234 G CA 0.303 45.573 45.100 0.284 0.000 0.718 234 G HN 0.634 nan 8.290 nan 0.000 0.685 235 S N 1.522 117.261 115.700 0.064 0.000 2.383 235 S HA -0.071 4.399 4.470 -0.000 0.000 0.229 235 S C 2.667 177.278 174.600 0.019 0.000 1.030 235 S CA 1.518 59.734 58.200 0.026 0.000 1.002 235 S CB -0.295 62.880 63.200 -0.043 0.000 0.829 235 S HN 0.594 nan 8.310 nan 0.000 0.467 236 A N 1.509 124.343 122.820 0.024 0.000 1.933 236 A HA -0.029 4.291 4.320 -0.000 0.000 0.218 236 A C 2.000 179.457 177.584 -0.212 0.000 1.175 236 A CA 0.991 52.962 52.037 -0.110 0.000 0.628 236 A CB -0.499 18.453 19.000 -0.079 0.000 0.814 236 A HN 0.427 nan 8.150 nan 0.000 0.444 237 I N -0.162 120.400 120.570 -0.013 0.000 2.252 237 I HA -0.157 4.012 4.170 -0.000 0.000 0.245 237 I C 2.427 178.544 176.117 0.000 0.000 1.102 237 I CA 1.174 62.487 61.300 0.022 0.000 1.385 237 I CB -1.085 37.028 38.000 0.190 0.000 1.064 237 I HN 0.139 nan 8.210 nan 0.000 0.414 238 V N 1.163 121.108 119.914 0.051 0.000 2.490 238 V HA -0.248 3.872 4.120 -0.000 0.000 0.250 238 V C 2.412 178.503 176.094 -0.005 0.000 1.061 238 V CA 1.574 63.901 62.300 0.045 0.000 1.064 238 V CB -0.758 31.132 31.823 0.112 0.000 0.670 238 V HN 0.394 nan 8.190 nan 0.000 0.461 239 K N -0.115 120.262 120.400 -0.038 0.000 2.147 239 K HA -0.064 4.256 4.320 -0.000 0.000 0.205 239 K C 1.973 178.531 176.600 -0.070 0.000 1.049 239 K CA 1.325 57.579 56.287 -0.056 0.000 0.936 239 K CB -0.263 32.189 32.500 -0.080 0.000 0.722 239 K HN 0.411 nan 8.250 nan 0.000 0.446 240 I N 0.931 121.441 120.570 -0.101 0.000 2.286 240 I HA -0.289 3.880 4.170 -0.000 0.000 0.248 240 I C 2.104 178.196 176.117 -0.042 0.000 1.115 240 I CA 1.232 62.481 61.300 -0.085 0.000 1.392 240 I CB -0.289 37.645 38.000 -0.111 0.000 1.065 240 I HN 0.121 nan 8.210 nan 0.000 0.418 241 I N 0.592 121.145 120.570 -0.029 0.000 2.142 241 I HA -0.321 3.848 4.170 -0.000 0.000 0.240 241 I C 2.665 178.772 176.117 -0.016 0.000 1.078 241 I CA 1.715 63.004 61.300 -0.018 0.000 1.343 241 I CB -0.504 37.487 38.000 -0.014 0.000 1.046 241 I HN 0.303 nan 8.210 nan 0.000 0.405 242 E N 1.588 121.778 120.200 -0.016 0.000 2.077 242 E HA -0.296 4.054 4.350 -0.000 0.000 0.193 242 E C 2.228 178.820 176.600 -0.015 0.000 0.989 242 E CA 1.392 57.785 56.400 -0.012 0.000 0.800 242 E CB -0.017 29.677 29.700 -0.011 0.000 0.746 242 E HN 0.318 nan 8.360 nan 0.000 0.452 243 K N -0.111 120.276 120.400 -0.022 0.000 2.288 243 K HA -0.058 4.262 4.320 -0.000 0.000 0.201 243 K C 0.821 177.412 176.600 -0.015 0.000 1.048 243 K CA 0.989 57.264 56.287 -0.021 0.000 0.956 243 K CB 0.168 32.650 32.500 -0.030 0.000 0.746 243 K HN 0.098 nan 8.250 nan 0.000 0.461 244 N N 0.889 119.580 118.700 -0.014 0.000 2.275 244 N HA 0.068 4.807 4.740 -0.000 0.000 0.236 244 N C 0.986 176.492 175.510 -0.007 0.000 1.154 244 N CA 0.000 53.045 53.050 -0.009 0.000 0.866 244 N CB 0.567 39.049 38.487 -0.009 0.000 1.093 244 N HN 0.148 nan 8.380 nan 0.000 0.515 245 L N 0.471 121.690 121.223 -0.007 0.000 2.129 245 L HA -0.162 4.178 4.340 -0.000 0.000 0.212 245 L C 2.295 179.163 176.870 -0.003 0.000 1.087 245 L CA 1.386 56.223 54.840 -0.005 0.000 0.757 245 L CB -0.327 41.729 42.059 -0.003 0.000 0.896 245 L HN 0.155 nan 8.230 nan 0.000 0.434 246 A N -1.868 120.950 122.820 -0.003 0.000 2.167 246 A HA -0.006 4.314 4.320 -0.000 0.000 0.214 246 A C 1.430 179.013 177.584 -0.001 0.000 1.151 246 A CA 0.785 52.821 52.037 -0.002 0.000 0.735 246 A CB -0.018 18.981 19.000 -0.001 0.000 0.802 246 A HN 0.250 nan 8.150 nan 0.000 0.467 247 S N -0.521 115.178 115.700 -0.002 0.000 2.539 247 S HA 0.481 4.951 4.470 -0.000 0.000 0.235 247 S C -2.240 172.360 174.600 -0.000 0.000 1.326 247 S CA -1.276 56.924 58.200 -0.001 0.000 1.183 247 S CB 0.925 64.125 63.200 -0.000 0.000 1.073 247 S HN 0.021 nan 8.310 nan 0.000 0.480 248 P HA -0.142 nan 4.420 nan 0.000 0.216 248 P C 1.100 178.401 177.300 0.002 0.000 1.150 248 P CA 1.295 64.395 63.100 -0.000 0.000 0.843 248 P CB 0.206 31.906 31.700 -0.001 0.000 0.787 249 K N -0.551 119.851 120.400 0.003 0.000 2.025 249 K HA -0.198 4.122 4.320 -0.000 0.000 0.207 249 K C 2.354 178.958 176.600 0.006 0.000 1.049 249 K CA 1.445 57.735 56.287 0.005 0.000 0.933 249 K CB -0.410 32.092 32.500 0.004 0.000 0.714 249 K HN 0.145 nan 8.250 nan 0.000 0.438 250 Q N 0.984 120.787 119.800 0.005 0.000 2.124 250 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 250 Q C 2.138 178.142 176.000 0.007 0.000 0.977 250 Q CA 1.244 57.051 55.803 0.006 0.000 0.850 250 Q CB 0.006 28.747 28.738 0.003 0.000 0.901 250 Q HN 0.281 nan 8.270 nan 0.000 0.429 251 M N 0.027 119.629 119.600 0.004 0.000 2.073 251 M HA -0.226 4.254 4.480 -0.000 0.000 0.258 251 M C 1.744 178.051 176.300 0.012 0.000 1.070 251 M CA 1.617 56.919 55.300 0.004 0.000 1.103 251 M CB -0.082 32.517 32.600 -0.001 0.000 1.321 251 M HN 0.365 nan 8.290 nan 0.000 0.405 252 L N -0.136 121.095 121.223 0.013 0.000 2.093 252 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 252 L C 2.748 179.634 176.870 0.027 0.000 1.085 252 L CA 1.055 55.907 54.840 0.019 0.000 0.755 252 L CB -1.068 40.999 42.059 0.015 0.000 0.904 252 L HN 0.409 nan 8.230 nan 0.000 0.435 253 A N -0.009 122.824 122.820 0.022 0.000 1.898 253 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 253 A C 2.198 179.804 177.584 0.038 0.000 1.181 253 A CA 1.359 53.412 52.037 0.026 0.000 0.620 253 A CB -0.314 18.697 19.000 0.019 0.000 0.819 253 A HN 0.430 nan 8.150 nan 0.000 0.442 254 E N -0.124 120.098 120.200 0.036 0.000 2.107 254 E HA -0.091 4.259 4.350 -0.000 0.000 0.191 254 E C 1.960 178.612 176.600 0.086 0.000 0.982 254 E CA 0.842 57.271 56.400 0.048 0.000 0.809 254 E CB -0.272 29.441 29.700 0.021 0.000 0.756 254 E HN 0.614 nan 8.360 nan 0.000 0.459 255 L N 0.716 121.983 121.223 0.074 0.000 2.012 255 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 255 L C 2.812 179.767 176.870 0.142 0.000 1.073 255 L CA 1.289 56.202 54.840 0.121 0.000 0.748 255 L CB -0.445 41.662 42.059 0.081 0.000 0.891 255 L HN 0.088 nan 8.230 nan 0.000 0.431 256 R N -0.073 120.480 120.500 0.087 0.000 2.080 256 R HA -0.181 4.159 4.340 -0.000 0.000 0.236 256 R C 2.440 178.777 176.300 0.061 0.000 1.137 256 R CA 2.071 58.210 56.100 0.065 0.000 0.943 256 R CB -0.199 30.125 30.300 0.040 0.000 0.846 256 R HN 0.201 nan 8.270 nan 0.000 0.431 257 S N 0.166 115.908 115.700 0.070 0.000 2.359 257 S HA -0.164 4.305 4.470 -0.000 0.000 0.224 257 S C 1.472 176.114 174.600 0.070 0.000 1.035 257 S CA 1.448 59.682 58.200 0.057 0.000 1.018 257 S CB -0.450 62.790 63.200 0.066 0.000 0.876 257 S HN 0.394 nan 8.310 nan 0.000 0.448 258 F N 2.351 122.288 119.950 -0.021 0.000 2.113 258 F HA -0.100 4.427 4.527 -0.000 0.000 0.297 258 F C 2.183 177.933 175.800 -0.082 0.000 1.103 258 F CA 1.008 58.984 58.000 -0.040 0.000 1.248 258 F CB -0.641 38.358 39.000 -0.002 0.000 0.999 258 F HN -0.045 nan 8.300 nan 0.000 0.475 259 V N -0.761 119.143 119.914 -0.017 0.000 2.343 259 V HA -0.294 3.826 4.120 -0.000 0.000 0.247 259 V C 2.653 178.604 176.094 -0.239 0.000 1.051 259 V CA 1.998 64.235 62.300 -0.105 0.000 1.036 259 V CB -1.126 30.800 31.823 0.171 0.000 0.654 259 V HN 0.479 nan 8.190 nan 0.000 0.451 260 S N -0.317 115.308 115.700 -0.126 0.000 2.374 260 S HA -0.242 4.228 4.470 -0.000 0.000 0.227 260 S C 2.098 176.567 174.600 -0.218 0.000 1.037 260 S CA 1.818 59.941 58.200 -0.129 0.000 1.024 260 S CB -0.324 62.837 63.200 -0.066 0.000 0.861 260 S HN 0.644 nan 8.310 nan 0.000 0.456 261 A N 1.419 124.074 122.820 -0.276 0.000 1.897 261 A HA 0.050 4.370 4.320 -0.000 0.000 0.215 261 A C 2.234 179.552 177.584 -0.445 0.000 1.181 261 A CA 1.396 53.256 52.037 -0.294 0.000 0.620 261 A CB -0.501 18.351 19.000 -0.247 0.000 0.821 261 A HN 0.526 nan 8.150 nan 0.000 0.443 262 M N -0.354 118.784 119.600 -0.768 0.000 2.117 262 M HA -0.124 4.356 4.480 -0.000 0.000 0.262 262 M C 2.084 177.898 176.300 -0.810 0.000 1.065 262 M CA 2.011 56.692 55.300 -1.033 0.000 1.114 262 M CB -1.016 30.371 32.600 -2.022 0.000 1.361 262 M HN 0.440 nan 8.290 nan 0.000 0.408 263 K N 0.858 120.880 120.400 -0.630 0.000 2.148 263 K HA 0.047 4.367 4.320 -0.000 0.000 0.204 263 K C 1.860 178.367 176.600 -0.155 0.000 1.050 263 K CA 1.531 57.676 56.287 -0.237 0.000 0.942 263 K CB -0.453 32.016 32.500 -0.051 0.000 0.724 263 K HN 0.190 nan 8.250 nan 0.000 0.446 264 A N 0.737 123.448 122.820 -0.181 0.000 1.933 264 A HA -0.039 4.281 4.320 -0.000 0.000 0.218 264 A C 2.340 179.860 177.584 -0.106 0.000 1.175 264 A CA 1.841 53.808 52.037 -0.116 0.000 0.628 264 A CB -1.036 17.897 19.000 -0.112 0.000 0.814 264 A HN 0.422 nan 8.150 nan 0.000 0.444 265 A N 0.190 122.921 122.820 -0.147 0.000 2.125 265 A HA -0.031 4.289 4.320 -0.000 0.000 0.219 265 A C 2.287 179.830 177.584 -0.067 0.000 1.156 265 A CA 1.996 53.967 52.037 -0.110 0.000 0.671 265 A CB -0.705 18.210 19.000 -0.141 0.000 0.794 265 A HN 1.010 nan 8.150 nan 0.000 0.459 266 S N -1.069 114.597 115.700 -0.056 0.000 2.524 266 S HA 0.170 4.640 4.470 -0.000 0.000 0.216 266 S C 0.894 175.495 174.600 0.002 0.000 0.987 266 S CA -0.465 57.731 58.200 -0.007 0.000 0.909 266 S CB -0.041 63.179 63.200 0.033 0.000 0.781 266 S HN 0.524 nan 8.310 nan 0.000 0.521 267 R N 1.380 121.873 120.500 -0.012 0.000 2.539 267 R HA 0.621 4.961 4.340 -0.000 0.000 0.275 267 R C 0.682 176.980 176.300 -0.003 0.000 1.077 267 R CA 0.144 56.240 56.100 -0.005 0.000 1.097 267 R CB 0.622 30.914 30.300 -0.013 0.000 1.018 267 R HN 0.408 nan 8.270 nan 0.000 0.483 268 A N 0.000 122.822 122.820 0.003 0.000 2.254 268 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 268 A CA 0.000 52.039 52.037 0.003 0.000 0.836 268 A CB 0.000 19.004 19.000 0.007 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486