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 2uvd_1_D DATA FIRST_RESID 1 DATA SEQUENCE MLKGKVALVT GASRGIGRAI AIDLAKQGAN VVVNYAGNEQ KANEVVDEIK DATA SEQUENCE KLGSDAIAVR ADVANAEDVT NMVKQTVDVF GQVDILVNNA GVTKDNLLMR DATA SEQUENCE MKEEEWDTVI NTNLKGVFLC TKAVSRFMMR QRHGRIVNIA SVVGVTGNPG DATA SEQUENCE QANYVAAKAG VIGLTKTSAK ELASRNITVN AIAPGFIATD MTDVLDENIK DATA SEQUENCE AEMLKLIPAA QFGEAQDIAN AVTFFASDQS KYITGQTLNV DGGMVM 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 0.000 176.284 176.300 -0.027 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 L N 0.520 121.723 121.223 -0.034 0.000 4.945 2 L HA -0.301 4.041 4.340 0.003 0.000 0.593 2 L C 0.567 177.404 176.870 -0.056 0.000 0.807 2 L CA 1.470 56.281 54.840 -0.048 0.000 0.896 2 L CB -1.837 40.196 42.059 -0.044 0.000 1.905 2 L HN 0.437 nan 8.230 nan 0.000 0.956 3 K N 0.673 121.045 120.400 -0.048 0.000 2.484 3 K HA 0.222 4.544 4.320 0.003 0.000 0.280 3 K C 1.492 178.058 176.600 -0.057 0.000 1.013 3 K CA 0.878 57.136 56.287 -0.048 0.000 1.029 3 K CB 0.045 32.524 32.500 -0.035 0.000 0.902 3 K HN 0.400 nan 8.250 nan 0.000 0.481 4 G N 2.684 111.447 108.800 -0.062 0.000 2.189 4 G HA2 -0.261 3.701 3.960 0.003 0.000 0.267 4 G HA3 -0.261 3.701 3.960 0.003 0.000 0.267 4 G C 0.162 175.013 174.900 -0.081 0.000 0.975 4 G CA 0.357 45.419 45.100 -0.063 0.000 0.644 4 G HN 0.468 nan 8.290 nan 0.000 0.537 5 K N 0.141 120.485 120.400 -0.095 0.000 2.202 5 K HA 0.603 4.925 4.320 0.003 0.000 0.264 5 K C 0.349 176.872 176.600 -0.128 0.000 1.010 5 K CA -0.131 56.094 56.287 -0.103 0.000 0.940 5 K CB 2.068 34.511 32.500 -0.095 0.000 0.983 5 K HN 0.813 nan 8.250 nan 0.000 0.475 6 V N -0.839 119.008 119.914 -0.110 0.000 2.540 6 V HA 0.762 4.884 4.120 0.003 0.000 0.302 6 V C -1.009 175.036 176.094 -0.081 0.000 1.035 6 V CA -0.642 61.573 62.300 -0.143 0.000 0.873 6 V CB 1.518 33.260 31.823 -0.136 0.000 0.992 6 V HN 0.784 nan 8.190 nan 0.000 0.428 7 A N 6.159 128.928 122.820 -0.085 0.000 2.342 7 A HA 0.854 5.176 4.320 0.003 0.000 0.323 7 A C -1.052 176.530 177.584 -0.003 0.000 1.125 7 A CA -0.683 51.333 52.037 -0.035 0.000 0.785 7 A CB 1.508 20.487 19.000 -0.034 0.000 1.221 7 A HN 1.484 nan 8.150 nan 0.000 0.463 8 L N 3.676 124.906 121.223 0.011 0.000 2.280 8 L HA 0.630 4.972 4.340 0.003 0.000 0.287 8 L C -1.011 175.874 176.870 0.025 0.000 1.023 8 L CA -0.206 54.649 54.840 0.026 0.000 0.819 8 L CB 1.342 43.411 42.059 0.017 0.000 1.212 8 L HN 0.368 nan 8.230 nan 0.000 0.420 9 V N 3.935 123.870 119.914 0.035 0.000 2.357 9 V HA 0.459 4.581 4.120 0.003 0.000 0.284 9 V C 0.436 176.556 176.094 0.043 0.000 1.018 9 V CA -0.433 61.889 62.300 0.037 0.000 0.841 9 V CB 1.407 33.253 31.823 0.039 0.000 0.991 9 V HN 0.859 nan 8.190 nan 0.000 0.437 10 T N 1.027 115.602 114.554 0.035 0.000 2.897 10 T HA 0.536 4.888 4.350 0.003 0.000 0.294 10 T C 0.959 175.687 174.700 0.046 0.000 1.004 10 T CA 0.365 62.486 62.100 0.035 0.000 1.106 10 T CB 1.302 70.182 68.868 0.020 0.000 0.949 10 T HN 1.932 nan 8.240 nan 0.000 0.520 11 G N 1.505 110.339 108.800 0.056 0.000 2.350 11 G HA2 0.009 3.971 3.960 0.003 0.000 0.298 11 G HA3 0.009 3.971 3.960 0.003 0.000 0.298 11 G C 0.592 175.533 174.900 0.068 0.000 1.037 11 G CA -0.054 45.086 45.100 0.067 0.000 1.074 11 G HN 1.580 nan 8.290 nan 0.000 0.511 12 A N -0.264 122.604 122.820 0.080 0.000 2.387 12 A HA 0.573 4.895 4.320 0.003 0.000 0.234 12 A C 2.172 179.790 177.584 0.058 0.000 1.253 12 A CA 1.374 53.450 52.037 0.066 0.000 0.894 12 A CB -0.088 18.952 19.000 0.068 0.000 0.963 12 A HN 1.567 nan 8.150 nan 0.000 0.508 13 S N 0.163 115.901 115.700 0.063 0.000 2.527 13 S HA 0.177 4.649 4.470 0.003 0.000 0.222 13 S C 0.781 175.389 174.600 0.013 0.000 0.985 13 S CA 0.220 58.438 58.200 0.029 0.000 0.921 13 S CB -0.186 63.029 63.200 0.024 0.000 0.772 13 S HN 0.799 nan 8.310 nan 0.000 0.529 14 R N -1.916 118.598 120.500 0.023 0.000 2.741 14 R HA 0.606 4.948 4.340 0.003 0.000 0.274 14 R C 0.661 176.973 176.300 0.021 0.000 1.029 14 R CA -0.580 55.529 56.100 0.015 0.000 0.880 14 R CB -0.291 30.014 30.300 0.008 0.000 1.264 14 R HN 0.372 nan 8.270 nan 0.000 0.465 15 G N 1.048 109.858 108.800 0.016 0.000 2.622 15 G HA2 -0.380 3.582 3.960 0.003 0.000 0.307 15 G HA3 -0.380 3.582 3.960 0.003 0.000 0.307 15 G C 0.811 175.727 174.900 0.027 0.000 1.226 15 G CA 0.629 45.740 45.100 0.019 0.000 0.997 15 G HN 0.629 nan 8.290 nan 0.000 0.551 16 I N 1.692 122.283 120.570 0.035 0.000 2.163 16 I HA -0.079 4.093 4.170 0.003 0.000 0.243 16 I C 3.143 179.284 176.117 0.041 0.000 1.085 16 I CA 2.086 63.411 61.300 0.042 0.000 1.347 16 I CB -0.744 37.288 38.000 0.053 0.000 1.044 16 I HN 0.636 nan 8.210 nan 0.000 0.408 17 G N 0.394 109.220 108.800 0.043 0.000 2.418 17 G HA2 -0.286 3.676 3.960 0.003 0.000 0.217 17 G HA3 -0.286 3.676 3.960 0.003 0.000 0.217 17 G C 1.766 176.689 174.900 0.038 0.000 1.158 17 G CA 0.794 45.920 45.100 0.044 0.000 0.771 17 G HN 0.302 nan 8.290 nan 0.000 0.545 18 R N 0.589 121.108 120.500 0.033 0.000 2.073 18 R HA 0.048 4.390 4.340 0.003 0.000 0.234 18 R C 2.841 179.155 176.300 0.022 0.000 1.134 18 R CA 1.528 57.644 56.100 0.026 0.000 0.952 18 R CB -0.476 29.835 30.300 0.018 0.000 0.850 18 R HN 0.250 nan 8.270 nan 0.000 0.433 19 A N 1.258 124.093 122.820 0.023 0.000 1.908 19 A HA -0.155 4.167 4.320 0.003 0.000 0.218 19 A C 2.186 179.784 177.584 0.023 0.000 1.181 19 A CA 1.546 53.596 52.037 0.022 0.000 0.627 19 A CB -0.537 18.478 19.000 0.024 0.000 0.818 19 A HN 0.403 nan 8.150 nan 0.000 0.445 20 I N -0.386 120.202 120.570 0.030 0.000 2.179 20 I HA -0.297 3.875 4.170 0.003 0.000 0.242 20 I C 3.008 179.140 176.117 0.024 0.000 1.088 20 I CA 1.124 62.443 61.300 0.032 0.000 1.357 20 I CB -0.391 37.634 38.000 0.041 0.000 1.051 20 I HN 0.369 nan 8.210 nan 0.000 0.409 21 A N 0.962 123.796 122.820 0.024 0.000 1.877 21 A HA -0.184 4.138 4.320 0.003 0.000 0.216 21 A C 2.297 179.885 177.584 0.008 0.000 1.186 21 A CA 1.590 53.638 52.037 0.017 0.000 0.620 21 A CB -0.848 18.168 19.000 0.025 0.000 0.822 21 A HN 0.393 nan 8.150 nan 0.000 0.443 22 I N -0.689 119.887 120.570 0.009 0.000 2.252 22 I HA -0.219 3.953 4.170 0.003 0.000 0.245 22 I C 2.234 178.351 176.117 0.001 0.000 1.102 22 I CA 1.817 63.119 61.300 0.004 0.000 1.385 22 I CB -0.339 37.664 38.000 0.006 0.000 1.064 22 I HN 0.348 nan 8.210 nan 0.000 0.414 23 D N 0.553 120.957 120.400 0.006 0.000 2.097 23 D HA -0.149 4.493 4.640 0.003 0.000 0.197 23 D C 2.074 178.374 176.300 -0.000 0.000 0.984 23 D CA 0.999 55.002 54.000 0.005 0.000 0.826 23 D CB 0.140 40.947 40.800 0.012 0.000 0.973 23 D HN -0.035 nan 8.370 nan 0.000 0.460 24 L N 0.787 122.009 121.223 -0.000 0.000 2.013 24 L HA -0.136 4.206 4.340 0.003 0.000 0.212 24 L C 2.409 179.262 176.870 -0.029 0.000 1.073 24 L CA 1.916 56.749 54.840 -0.012 0.000 0.753 24 L CB -1.304 40.748 42.059 -0.012 0.000 0.890 24 L HN 0.091 nan 8.230 nan 0.000 0.432 25 A N -1.370 121.432 122.820 -0.030 0.000 1.933 25 A HA -0.245 4.077 4.320 0.003 0.000 0.218 25 A C 2.431 179.995 177.584 -0.032 0.000 1.175 25 A CA 1.731 53.744 52.037 -0.041 0.000 0.628 25 A CB -0.482 18.498 19.000 -0.033 0.000 0.814 25 A HN 0.363 nan 8.150 nan 0.000 0.444 26 K N -0.793 119.595 120.400 -0.020 0.000 2.103 26 K HA -0.151 4.171 4.320 0.003 0.000 0.207 26 K C 1.530 178.120 176.600 -0.017 0.000 1.048 26 K CA 1.379 57.658 56.287 -0.015 0.000 0.930 26 K CB -0.058 32.438 32.500 -0.007 0.000 0.716 26 K HN 0.412 nan 8.250 nan 0.000 0.444 27 Q N -1.075 118.714 119.800 -0.018 0.000 2.444 27 Q HA 0.052 4.394 4.340 0.003 0.000 0.206 27 Q C 1.019 177.001 176.000 -0.030 0.000 0.948 27 Q CA 0.872 56.664 55.803 -0.019 0.000 0.946 27 Q CB 1.062 29.791 28.738 -0.014 0.000 1.027 27 Q HN 0.589 nan 8.270 nan 0.000 0.513 28 G N -0.310 108.467 108.800 -0.039 0.000 2.192 28 G HA2 -0.187 3.775 3.960 0.003 0.000 0.193 28 G HA3 -0.187 3.775 3.960 0.003 0.000 0.193 28 G C 0.312 175.166 174.900 -0.078 0.000 0.999 28 G CA -0.128 44.941 45.100 -0.051 0.000 0.659 28 G HN 0.560 nan 8.290 nan 0.000 0.503 29 A N 0.157 122.926 122.820 -0.085 0.000 2.407 29 A HA 0.620 4.942 4.320 0.003 0.000 0.248 29 A C 0.355 177.828 177.584 -0.184 0.000 1.082 29 A CA -0.073 51.889 52.037 -0.124 0.000 0.785 29 A CB 0.266 19.205 19.000 -0.102 0.000 1.020 29 A HN 0.300 nan 8.150 nan 0.000 0.489 30 N N 0.211 118.727 118.700 -0.306 0.000 2.499 30 N HA 0.471 5.213 4.740 0.003 0.000 0.281 30 N C -0.906 174.322 175.510 -0.470 0.000 1.098 30 N CA -0.097 52.625 53.050 -0.547 0.000 0.979 30 N CB 1.505 39.335 38.487 -1.094 0.000 1.121 30 N HN 0.309 nan 8.380 nan 0.000 0.466 31 V N 1.874 121.597 119.914 -0.319 0.000 2.588 31 V HA 0.323 4.445 4.120 0.003 0.000 0.304 31 V C -0.058 176.097 176.094 0.102 0.000 1.042 31 V CA -0.914 61.336 62.300 -0.084 0.000 0.877 31 V CB 2.095 33.899 31.823 -0.033 0.000 0.996 31 V HN 0.272 nan 8.190 nan 0.000 0.425 32 V N 5.407 125.407 119.914 0.143 0.000 2.368 32 V HA 0.244 4.367 4.120 0.003 0.000 0.266 32 V C 0.125 176.287 176.094 0.113 0.000 1.045 32 V CA -0.406 62.002 62.300 0.181 0.000 0.899 32 V CB 1.556 33.476 31.823 0.160 0.000 1.006 32 V HN 0.642 nan 8.190 nan 0.000 0.470 33 V N 6.432 126.422 119.914 0.125 0.000 2.322 33 V HA 0.181 4.303 4.120 0.003 0.000 0.258 33 V C 0.714 176.912 176.094 0.173 0.000 1.074 33 V CA -0.330 62.043 62.300 0.122 0.000 0.909 33 V CB 0.403 32.289 31.823 0.105 0.000 1.090 33 V HN 0.919 nan 8.190 nan 0.000 0.486 34 N N 4.993 123.771 118.700 0.130 0.000 2.529 34 N HA 0.322 5.064 4.740 0.003 0.000 0.278 34 N C -1.012 174.611 175.510 0.189 0.000 1.146 34 N CA -0.175 52.938 53.050 0.106 0.000 0.980 34 N CB 1.428 39.932 38.487 0.028 0.000 1.124 34 N HN 0.654 nan 8.380 nan 0.000 0.458 35 Y N -0.575 119.733 120.300 0.013 0.000 2.597 35 Y HA 0.676 5.228 4.550 0.003 0.000 0.340 35 Y C -0.180 175.725 175.900 0.010 0.000 1.097 35 Y CA -0.962 57.145 58.100 0.012 0.000 1.037 35 Y CB 0.978 39.444 38.460 0.011 0.000 1.305 35 Y HN 0.372 nan 8.280 nan 0.000 0.463 36 A N 1.510 124.373 122.820 0.072 0.000 1.942 36 A HA 0.524 4.846 4.320 0.003 0.000 0.209 36 A C 1.216 178.844 177.584 0.073 0.000 1.214 36 A CA 0.925 52.956 52.037 -0.010 0.000 0.686 36 A CB -0.861 18.152 19.000 0.022 0.000 0.871 36 A HN 1.099 nan 8.150 nan 0.000 0.460 37 G N -0.324 108.606 108.800 0.217 0.000 3.441 37 G HA2 0.214 4.176 3.960 0.003 0.000 0.195 37 G HA3 0.214 4.176 3.960 0.003 0.000 0.195 37 G C 0.054 175.110 174.900 0.260 0.000 1.633 37 G CA -0.118 45.093 45.100 0.185 0.000 0.895 37 G HN 0.384 nan 8.290 nan 0.000 0.654 38 N N 1.784 120.558 118.700 0.123 0.000 2.411 38 N HA -0.055 4.687 4.740 0.003 0.000 0.265 38 N C 1.149 176.585 175.510 -0.123 0.000 1.266 38 N CA 0.556 53.627 53.050 0.035 0.000 0.889 38 N CB 0.951 39.437 38.487 -0.001 0.000 1.069 38 N HN 0.700 nan 8.380 nan 0.000 0.476 39 E N 2.693 122.765 120.200 -0.213 0.000 2.481 39 E HA -0.157 4.195 4.350 0.003 0.000 0.195 39 E C 1.334 177.702 176.600 -0.387 0.000 1.047 39 E CA 0.295 56.327 56.400 -0.613 0.000 0.867 39 E CB 0.014 29.525 29.700 -0.316 0.000 0.858 39 E HN 0.710 nan 8.360 nan 0.000 0.513 40 Q N 1.473 121.149 119.800 -0.207 0.000 2.046 40 Q HA -0.160 4.182 4.340 0.003 0.000 0.200 40 Q C 1.918 177.835 176.000 -0.138 0.000 0.975 40 Q CA 1.340 57.062 55.803 -0.136 0.000 0.836 40 Q CB 0.123 28.813 28.738 -0.080 0.000 0.896 40 Q HN 0.202 nan 8.270 nan 0.000 0.428 41 K N -0.061 120.255 120.400 -0.141 0.000 2.057 41 K HA -0.123 4.199 4.320 0.003 0.000 0.207 41 K C 2.096 178.622 176.600 -0.123 0.000 1.049 41 K CA 1.037 57.262 56.287 -0.104 0.000 0.931 41 K CB -0.191 32.266 32.500 -0.073 0.000 0.714 41 K HN 0.247 nan 8.250 nan 0.000 0.440 42 A N 2.244 124.930 122.820 -0.223 0.000 1.908 42 A HA -0.208 4.114 4.320 0.003 0.000 0.218 42 A C 1.816 179.319 177.584 -0.136 0.000 1.181 42 A CA 1.724 53.636 52.037 -0.209 0.000 0.627 42 A CB -0.498 18.214 19.000 -0.480 0.000 0.818 42 A HN 0.261 nan 8.150 nan 0.000 0.445 43 N N -0.013 118.588 118.700 -0.164 0.000 2.223 43 N HA -0.127 4.615 4.740 0.003 0.000 0.185 43 N C 1.601 177.080 175.510 -0.052 0.000 1.016 43 N CA 1.512 54.510 53.050 -0.088 0.000 0.863 43 N CB -0.383 38.051 38.487 -0.088 0.000 0.983 43 N HN 0.694 nan 8.380 nan 0.000 0.429 44 E N 0.097 120.263 120.200 -0.056 0.000 2.072 44 E HA -0.082 4.270 4.350 0.003 0.000 0.191 44 E C 1.929 178.517 176.600 -0.021 0.000 0.985 44 E CA 0.847 57.226 56.400 -0.034 0.000 0.801 44 E CB 0.062 29.741 29.700 -0.035 0.000 0.750 44 E HN 0.060 nan 8.360 nan 0.000 0.452 45 V N 0.827 120.728 119.914 -0.021 0.000 2.343 45 V HA -0.238 3.885 4.120 0.003 0.000 0.247 45 V C 2.323 178.420 176.094 0.005 0.000 1.051 45 V CA 1.314 63.611 62.300 -0.005 0.000 1.036 45 V CB -0.432 31.392 31.823 0.002 0.000 0.654 45 V HN 0.141 nan 8.190 nan 0.000 0.451 46 V N 0.340 120.258 119.914 0.007 0.000 2.332 46 V HA -0.272 3.850 4.120 0.003 0.000 0.248 46 V C 2.306 178.411 176.094 0.018 0.000 1.055 46 V CA 2.258 64.573 62.300 0.024 0.000 1.038 46 V CB -0.708 31.134 31.823 0.031 0.000 0.651 46 V HN 0.566 nan 8.190 nan 0.000 0.450 47 D N -0.475 119.928 120.400 0.005 0.000 2.144 47 D HA -0.180 4.462 4.640 0.003 0.000 0.199 47 D C 2.183 178.485 176.300 0.004 0.000 0.984 47 D CA 1.320 55.322 54.000 0.004 0.000 0.834 47 D CB -0.106 40.691 40.800 -0.004 0.000 0.955 47 D HN 0.545 nan 8.370 nan 0.000 0.465 48 E N -0.042 120.160 120.200 0.002 0.000 2.072 48 E HA -0.083 4.269 4.350 0.003 0.000 0.191 48 E C 2.237 178.838 176.600 0.003 0.000 0.985 48 E CA 0.413 56.814 56.400 0.001 0.000 0.801 48 E CB 0.015 29.715 29.700 -0.000 0.000 0.750 48 E HN 0.225 nan 8.360 nan 0.000 0.452 49 I N 0.811 121.384 120.570 0.005 0.000 2.286 49 I HA -0.280 3.892 4.170 0.003 0.000 0.248 49 I C 2.202 178.321 176.117 0.003 0.000 1.115 49 I CA 1.140 62.442 61.300 0.003 0.000 1.392 49 I CB -0.113 37.891 38.000 0.006 0.000 1.065 49 I HN 0.035 nan 8.210 nan 0.000 0.418 50 K N 0.668 121.075 120.400 0.012 0.000 2.097 50 K HA -0.161 4.161 4.320 0.003 0.000 0.205 50 K C 2.119 178.723 176.600 0.007 0.000 1.050 50 K CA 1.057 57.352 56.287 0.014 0.000 0.938 50 K CB -0.120 32.393 32.500 0.022 0.000 0.718 50 K HN 0.209 nan 8.250 nan 0.000 0.442 51 K N 0.964 121.367 120.400 0.005 0.000 2.074 51 K HA -0.166 4.156 4.320 0.003 0.000 0.209 51 K C 1.715 178.315 176.600 -0.000 0.000 1.048 51 K CA 1.438 57.726 56.287 0.002 0.000 0.926 51 K CB -0.203 32.297 32.500 0.001 0.000 0.713 51 K HN 0.129 nan 8.250 nan 0.000 0.444 52 L N -2.911 118.311 121.223 -0.002 0.000 2.627 52 L HA 0.368 4.710 4.340 0.003 0.000 0.232 52 L C 0.803 177.668 176.870 -0.008 0.000 1.150 52 L CA 0.851 55.688 54.840 -0.005 0.000 0.917 52 L CB 0.422 42.477 42.059 -0.006 0.000 1.104 52 L HN 0.238 nan 8.230 nan 0.000 0.445 53 G N -1.680 107.116 108.800 -0.006 0.000 2.195 53 G HA2 -0.268 3.694 3.960 0.003 0.000 0.224 53 G HA3 -0.268 3.694 3.960 0.003 0.000 0.224 53 G C 0.411 175.304 174.900 -0.013 0.000 0.990 53 G CA 0.201 45.297 45.100 -0.007 0.000 0.639 53 G HN 0.599 nan 8.290 nan 0.000 0.514 54 S N -0.572 115.117 115.700 -0.019 0.000 2.719 54 S HA 0.621 5.093 4.470 0.003 0.000 0.285 54 S C -0.660 173.927 174.600 -0.020 0.000 1.137 54 S CA 0.059 58.237 58.200 -0.037 0.000 1.012 54 S CB 1.499 64.664 63.200 -0.058 0.000 1.134 54 S HN 0.341 nan 8.310 nan 0.000 0.544 55 D N -0.346 120.025 120.400 -0.048 0.000 2.342 55 D HA 0.759 5.401 4.640 0.003 0.000 0.243 55 D C -1.118 175.209 176.300 0.044 0.000 1.019 55 D CA -0.201 53.819 54.000 0.034 0.000 0.864 55 D CB 1.825 42.697 40.800 0.120 0.000 1.315 55 D HN 0.681 nan 8.370 nan 0.000 0.468 56 A N 1.655 124.606 122.820 0.218 0.000 2.606 56 A HA 0.728 5.050 4.320 0.003 0.000 0.293 56 A C -1.262 176.493 177.584 0.285 0.000 1.082 56 A CA -0.718 51.480 52.037 0.269 0.000 0.685 56 A CB 0.877 19.945 19.000 0.113 0.000 1.284 56 A HN 0.567 nan 8.150 nan 0.000 0.408 57 I N -1.694 119.036 120.570 0.267 0.000 2.828 57 I HA 0.897 5.069 4.170 0.003 0.000 0.302 57 I C -0.079 176.114 176.117 0.127 0.000 1.101 57 I CA -1.130 60.243 61.300 0.123 0.000 1.031 57 I CB 2.339 40.340 38.000 0.001 0.000 1.231 57 I HN 0.845 nan 8.210 nan 0.000 0.427 58 A N 4.656 127.547 122.820 0.118 0.000 2.274 58 A HA 0.764 5.086 4.320 0.003 0.000 0.309 58 A C -0.631 177.105 177.584 0.254 0.000 1.226 58 A CA -0.543 51.615 52.037 0.201 0.000 0.853 58 A CB 0.980 20.067 19.000 0.144 0.000 1.146 58 A HN 0.585 nan 8.150 nan 0.000 0.518 59 V N 3.870 123.916 119.914 0.220 0.000 2.443 59 V HA 0.363 4.486 4.120 0.003 0.000 0.293 59 V C 0.335 176.246 176.094 -0.304 0.000 1.021 59 V CA -0.677 61.633 62.300 0.017 0.000 0.848 59 V CB 1.462 33.276 31.823 -0.015 0.000 0.998 59 V HN 0.978 nan 8.190 nan 0.000 0.424 60 R N 3.508 123.660 120.500 -0.579 0.000 2.347 60 R HA 0.673 5.015 4.340 0.003 0.000 0.304 60 R C -0.365 175.698 176.300 -0.395 0.000 1.072 60 R CA 0.224 55.778 56.100 -0.911 0.000 0.980 60 R CB 0.800 30.659 30.300 -0.735 0.000 0.986 60 R HN 0.896 nan 8.270 nan 0.000 0.448 61 A N 3.957 126.583 122.820 -0.323 0.000 2.555 61 A HA 0.154 4.476 4.320 0.003 0.000 0.297 61 A C -1.660 175.853 177.584 -0.118 0.000 1.060 61 A CA -0.896 51.043 52.037 -0.164 0.000 0.710 61 A CB 1.537 20.468 19.000 -0.114 0.000 1.282 61 A HN 0.718 nan 8.150 nan 0.000 0.399 62 D N 2.168 122.523 120.400 -0.075 0.000 2.339 62 D HA 0.265 4.907 4.640 0.003 0.000 0.256 62 D C 1.459 177.743 176.300 -0.027 0.000 1.214 62 D CA 0.439 54.415 54.000 -0.040 0.000 0.877 62 D CB 1.430 42.215 40.800 -0.025 0.000 1.111 62 D HN 0.805 nan 8.370 nan 0.000 0.478 63 V N 2.586 122.490 119.914 -0.017 0.000 3.141 63 V HA 0.019 4.141 4.120 0.003 0.000 0.265 63 V C 1.709 177.808 176.094 0.008 0.000 1.126 63 V CA 1.391 63.687 62.300 -0.007 0.000 1.141 63 V CB -0.829 30.993 31.823 -0.001 0.000 0.743 63 V HN 0.515 nan 8.190 nan 0.000 0.492 64 A N 0.588 123.415 122.820 0.011 0.000 2.238 64 A HA 0.141 4.463 4.320 0.003 0.000 0.208 64 A C 1.195 178.795 177.584 0.026 0.000 1.177 64 A CA 0.450 52.502 52.037 0.024 0.000 0.804 64 A CB -0.555 18.456 19.000 0.018 0.000 0.823 64 A HN 0.613 nan 8.150 nan 0.000 0.482 65 N N 0.162 118.869 118.700 0.012 0.000 2.446 65 N HA 0.427 5.170 4.740 0.003 0.000 0.265 65 N C 0.920 176.434 175.510 0.006 0.000 0.975 65 N CA 0.509 53.564 53.050 0.009 0.000 0.928 65 N CB 1.605 40.090 38.487 -0.002 0.000 1.160 65 N HN 0.048 nan 8.380 nan 0.000 0.495 66 A N 3.708 126.538 122.820 0.016 0.000 1.883 66 A HA -0.172 4.150 4.320 0.003 0.000 0.217 66 A C 1.816 179.399 177.584 -0.002 0.000 1.186 66 A CA 1.406 53.449 52.037 0.010 0.000 0.624 66 A CB -0.432 18.583 19.000 0.025 0.000 0.822 66 A HN 0.856 nan 8.150 nan 0.000 0.444 67 E N -0.600 119.600 120.200 -0.000 0.000 2.106 67 E HA -0.206 4.146 4.350 0.003 0.000 0.192 67 E C 1.332 177.925 176.600 -0.012 0.000 0.984 67 E CA 1.153 57.551 56.400 -0.004 0.000 0.806 67 E CB -0.113 29.585 29.700 -0.002 0.000 0.750 67 E HN 0.531 nan 8.360 nan 0.000 0.458 68 D N -0.098 120.291 120.400 -0.018 0.000 2.097 68 D HA -0.148 4.494 4.640 0.003 0.000 0.195 68 D C 1.993 178.274 176.300 -0.032 0.000 0.989 68 D CA 0.957 54.938 54.000 -0.032 0.000 0.827 68 D CB -0.158 40.618 40.800 -0.040 0.000 0.966 68 D HN 0.051 nan 8.370 nan 0.000 0.456 69 V N 0.468 120.367 119.914 -0.025 0.000 2.295 69 V HA -0.244 3.878 4.120 0.003 0.000 0.246 69 V C 2.468 178.553 176.094 -0.014 0.000 1.049 69 V CA 1.973 64.258 62.300 -0.025 0.000 1.024 69 V CB -0.805 31.001 31.823 -0.030 0.000 0.648 69 V HN 0.238 nan 8.190 nan 0.000 0.447 70 T N 0.402 114.952 114.554 -0.007 0.000 2.684 70 T HA -0.183 4.169 4.350 0.003 0.000 0.267 70 T C 1.850 176.559 174.700 0.016 0.000 1.036 70 T CA 1.736 63.845 62.100 0.014 0.000 1.148 70 T CB -0.406 68.469 68.868 0.011 0.000 0.863 70 T HN 0.434 nan 8.240 nan 0.000 0.436 71 N N 0.927 119.626 118.700 -0.002 0.000 2.166 71 N HA -0.043 4.699 4.740 0.003 0.000 0.186 71 N C 1.804 177.300 175.510 -0.024 0.000 1.019 71 N CA 0.952 53.996 53.050 -0.011 0.000 0.856 71 N CB -0.403 38.072 38.487 -0.020 0.000 0.993 71 N HN 0.438 nan 8.380 nan 0.000 0.426 72 M N 0.501 120.083 119.600 -0.030 0.000 2.099 72 M HA -0.101 4.381 4.480 0.003 0.000 0.262 72 M C 1.679 177.953 176.300 -0.042 0.000 1.067 72 M CA 1.299 56.575 55.300 -0.039 0.000 1.124 72 M CB 0.021 32.596 32.600 -0.041 0.000 1.353 72 M HN -0.144 nan 8.290 nan 0.000 0.410 73 V N 0.795 120.690 119.914 -0.032 0.000 2.407 73 V HA -0.280 3.842 4.120 0.003 0.000 0.248 73 V C 2.358 178.371 176.094 -0.134 0.000 1.055 73 V CA 2.066 64.328 62.300 -0.063 0.000 1.049 73 V CB -0.884 30.948 31.823 0.015 0.000 0.662 73 V HN 0.527 nan 8.190 nan 0.000 0.455 74 K N -0.392 119.977 120.400 -0.051 0.000 2.057 74 K HA -0.236 4.086 4.320 0.003 0.000 0.207 74 K C 2.329 178.876 176.600 -0.088 0.000 1.049 74 K CA 1.650 57.909 56.287 -0.046 0.000 0.931 74 K CB -0.105 32.409 32.500 0.024 0.000 0.714 74 K HN 0.470 nan 8.250 nan 0.000 0.440 75 Q N -0.360 119.393 119.800 -0.078 0.000 2.084 75 Q HA -0.133 4.209 4.340 0.003 0.000 0.202 75 Q C 1.714 177.638 176.000 -0.126 0.000 0.978 75 Q CA 1.964 57.711 55.803 -0.094 0.000 0.844 75 Q CB 0.097 28.787 28.738 -0.079 0.000 0.898 75 Q HN 0.342 nan 8.270 nan 0.000 0.426 76 T N 0.022 114.513 114.554 -0.106 0.000 2.652 76 T HA -0.147 4.205 4.350 0.003 0.000 0.267 76 T C 1.835 176.486 174.700 -0.082 0.000 1.039 76 T CA 1.590 63.653 62.100 -0.061 0.000 1.153 76 T CB -0.296 68.545 68.868 -0.045 0.000 0.863 76 T HN 0.096 nan 8.240 nan 0.000 0.428 77 V N 1.754 121.552 119.914 -0.193 0.000 2.427 77 V HA -0.132 3.990 4.120 0.003 0.000 0.248 77 V C 2.319 178.345 176.094 -0.114 0.000 1.051 77 V CA 1.621 63.791 62.300 -0.218 0.000 1.048 77 V CB -0.607 30.926 31.823 -0.484 0.000 0.666 77 V HN 0.373 nan 8.190 nan 0.000 0.456 78 D N 0.110 120.443 120.400 -0.112 0.000 2.097 78 D HA -0.122 4.520 4.640 0.003 0.000 0.195 78 D C 2.132 178.364 176.300 -0.112 0.000 0.989 78 D CA 1.310 55.259 54.000 -0.086 0.000 0.827 78 D CB -0.253 40.499 40.800 -0.080 0.000 0.966 78 D HN 0.303 nan 8.370 nan 0.000 0.456 79 V N -0.423 119.371 119.914 -0.200 0.000 2.346 79 V HA -0.099 4.023 4.120 0.003 0.000 0.244 79 V C 1.811 177.730 176.094 -0.292 0.000 1.037 79 V CA 1.252 63.341 62.300 -0.352 0.000 1.029 79 V CB -0.381 31.053 31.823 -0.648 0.000 0.663 79 V HN 0.154 nan 8.190 nan 0.000 0.454 80 F N -0.411 119.513 119.950 -0.043 0.000 2.721 80 F HA 0.443 4.972 4.527 0.003 0.000 0.301 80 F C 1.874 177.651 175.800 -0.038 0.000 1.096 80 F CA 0.533 58.511 58.000 -0.037 0.000 1.308 80 F CB 0.832 39.807 39.000 -0.040 0.000 1.086 80 F HN 0.311 nan 8.300 nan 0.000 0.587 81 G N 0.741 109.598 108.800 0.095 0.000 2.241 81 G HA2 -0.229 3.733 3.960 0.003 0.000 0.244 81 G HA3 -0.229 3.733 3.960 0.003 0.000 0.244 81 G C 0.061 174.977 174.900 0.026 0.000 0.998 81 G CA 0.325 45.456 45.100 0.051 0.000 0.621 81 G HN 0.439 nan 8.290 nan 0.000 0.519 82 Q N -1.967 117.843 119.800 0.016 0.000 2.874 82 Q HA 0.634 4.976 4.340 0.003 0.000 0.303 82 Q C -2.080 173.895 176.000 -0.041 0.000 0.876 82 Q CA -0.507 55.286 55.803 -0.017 0.000 0.765 82 Q CB 1.696 30.465 28.738 0.051 0.000 1.478 82 Q HN 1.189 nan 8.270 nan 0.000 0.434 83 V N 1.124 121.007 119.914 -0.051 0.000 2.525 83 V HA 0.333 4.455 4.120 0.003 0.000 0.299 83 V C -0.989 175.126 176.094 0.034 0.000 1.034 83 V CA -0.224 62.058 62.300 -0.030 0.000 0.863 83 V CB 1.721 33.495 31.823 -0.083 0.000 0.999 83 V HN 0.910 nan 8.190 nan 0.000 0.423 84 D N 5.352 125.761 120.400 0.014 0.000 2.431 84 D HA 0.301 4.943 4.640 0.003 0.000 0.227 84 D C 0.120 176.424 176.300 0.006 0.000 1.030 84 D CA 0.884 54.891 54.000 0.012 0.000 0.897 84 D CB 1.318 42.083 40.800 -0.059 0.000 1.058 84 D HN 0.473 nan 8.370 nan 0.000 0.500 85 I N 1.422 121.990 120.570 -0.003 0.000 2.533 85 I HA 0.235 4.407 4.170 0.003 0.000 0.290 85 I C -1.323 174.797 176.117 0.006 0.000 1.056 85 I CA -0.927 60.373 61.300 -0.000 0.000 1.057 85 I CB 2.977 40.971 38.000 -0.010 0.000 1.240 85 I HN -0.224 nan 8.210 nan 0.000 0.423 86 L N 8.205 129.435 121.223 0.011 0.000 2.325 86 L HA 0.685 5.027 4.340 0.003 0.000 0.281 86 L C -0.967 175.912 176.870 0.015 0.000 1.004 86 L CA -0.556 54.291 54.840 0.012 0.000 0.823 86 L CB 1.733 43.798 42.059 0.010 0.000 1.236 86 L HN 0.427 nan 8.230 nan 0.000 0.415 87 V N 5.563 125.489 119.914 0.020 0.000 2.357 87 V HA 0.571 4.693 4.120 0.003 0.000 0.284 87 V C -0.740 175.369 176.094 0.025 0.000 1.018 87 V CA -0.504 61.812 62.300 0.027 0.000 0.841 87 V CB 1.388 33.236 31.823 0.041 0.000 0.991 87 V HN 0.843 nan 8.190 nan 0.000 0.437 88 N N 5.329 124.042 118.700 0.021 0.000 2.482 88 N HA 0.191 4.933 4.740 0.003 0.000 0.242 88 N C 0.250 175.776 175.510 0.026 0.000 1.100 88 N CA 0.285 53.346 53.050 0.018 0.000 0.946 88 N CB 0.948 39.441 38.487 0.009 0.000 1.227 88 N HN 0.931 nan 8.380 nan 0.000 0.508 89 N N 0.905 119.625 118.700 0.033 0.000 2.227 89 N HA 0.101 4.843 4.740 0.003 0.000 0.196 89 N C 0.140 175.678 175.510 0.047 0.000 1.142 89 N CA -0.311 52.765 53.050 0.043 0.000 0.887 89 N CB 0.470 38.987 38.487 0.049 0.000 1.022 89 N HN 0.439 nan 8.380 nan 0.000 0.500 90 A N 0.034 122.878 122.820 0.040 0.000 2.520 90 A HA 0.533 4.855 4.320 0.003 0.000 0.235 90 A C 0.606 178.218 177.584 0.047 0.000 1.065 90 A CA 0.757 52.819 52.037 0.041 0.000 0.764 90 A CB -0.295 18.722 19.000 0.029 0.000 1.002 90 A HN 0.387 nan 8.150 nan 0.000 0.502 91 G N -0.542 108.293 108.800 0.058 0.000 2.378 91 G HA2 0.588 4.550 3.960 0.003 0.000 0.302 91 G HA3 0.588 4.550 3.960 0.003 0.000 0.302 91 G C -0.891 174.064 174.900 0.092 0.000 1.669 91 G CA -0.017 45.132 45.100 0.082 0.000 0.920 91 G HN 2.083 nan 8.290 nan 0.000 0.697 92 V N -1.048 118.920 119.914 0.089 0.000 3.019 92 V HA 0.996 5.118 4.120 0.003 0.000 0.317 92 V C 0.316 176.445 176.094 0.059 0.000 1.094 92 V CA -0.127 62.205 62.300 0.054 0.000 1.000 92 V CB 1.746 33.584 31.823 0.026 0.000 1.060 92 V HN 1.711 nan 8.190 nan 0.000 0.443 93 T N 0.161 114.685 114.554 -0.050 0.000 2.885 93 T HA 0.691 5.043 4.350 0.003 0.000 0.285 93 T C -0.586 174.077 174.700 -0.062 0.000 1.019 93 T CA -0.765 61.256 62.100 -0.131 0.000 1.010 93 T CB 1.795 70.443 68.868 -0.367 0.000 1.022 93 T HN 0.805 nan 8.240 nan 0.000 0.466 94 K N 3.090 123.472 120.400 -0.030 0.000 2.895 94 K HA 0.253 4.575 4.320 0.003 0.000 0.191 94 K C -1.259 175.348 176.600 0.012 0.000 1.117 94 K CA -0.561 55.724 56.287 -0.004 0.000 0.988 94 K CB 1.081 33.595 32.500 0.023 0.000 1.181 94 K HN 0.675 nan 8.250 nan 0.000 0.598 95 D N 1.546 121.938 120.400 -0.013 0.000 2.372 95 D HA 0.274 4.916 4.640 0.003 0.000 0.243 95 D C 0.032 176.347 176.300 0.025 0.000 1.121 95 D CA 0.544 54.546 54.000 0.004 0.000 0.898 95 D CB 0.708 41.492 40.800 -0.026 0.000 1.202 95 D HN 0.205 nan 8.370 nan 0.000 0.428 96 N N 0.242 118.968 118.700 0.044 0.000 3.340 96 N HA 0.116 4.858 4.740 0.003 0.000 0.234 96 N C -1.100 174.443 175.510 0.055 0.000 1.196 96 N CA -0.547 52.529 53.050 0.045 0.000 0.958 96 N CB 1.093 39.611 38.487 0.051 0.000 1.608 96 N HN 0.181 nan 8.380 nan 0.000 0.515 97 L N 2.466 123.715 121.223 0.043 0.000 2.485 97 L HA 0.008 4.350 4.340 0.003 0.000 0.275 97 L C 2.048 178.947 176.870 0.049 0.000 1.207 97 L CA -0.438 54.428 54.840 0.044 0.000 0.855 97 L CB 0.345 42.422 42.059 0.030 0.000 1.114 97 L HN 0.541 nan 8.230 nan 0.000 0.485 98 L N 4.189 125.444 121.223 0.053 0.000 2.010 98 L HA -0.268 4.074 4.340 0.003 0.000 0.219 98 L C 2.342 179.226 176.870 0.023 0.000 1.077 98 L CA 2.574 57.442 54.840 0.047 0.000 0.773 98 L CB -0.651 41.429 42.059 0.035 0.000 0.892 98 L HN 0.864 nan 8.230 nan 0.000 0.436 99 M N -2.342 117.268 119.600 0.016 0.000 2.557 99 M HA -0.041 4.441 4.480 0.003 0.000 0.259 99 M C 1.577 177.882 176.300 0.009 0.000 1.086 99 M CA 1.199 56.502 55.300 0.005 0.000 1.096 99 M CB -0.344 32.258 32.600 0.002 0.000 1.424 99 M HN 0.044 nan 8.290 nan 0.000 0.488 100 R N 0.619 121.131 120.500 0.019 0.000 2.282 100 R HA 0.353 4.695 4.340 0.003 0.000 0.195 100 R C 0.670 176.989 176.300 0.031 0.000 0.909 100 R CA 0.038 56.150 56.100 0.021 0.000 1.039 100 R CB -0.236 30.077 30.300 0.021 0.000 1.015 100 R HN 0.462 nan 8.270 nan 0.000 0.513 101 M N 2.904 122.531 119.600 0.044 0.000 2.303 101 M HA 0.020 4.502 4.480 0.003 0.000 0.350 101 M C -0.270 176.070 176.300 0.067 0.000 1.518 101 M CA 0.424 55.767 55.300 0.072 0.000 1.070 101 M CB 0.501 33.169 32.600 0.113 0.000 1.910 101 M HN -0.285 nan 8.290 nan 0.000 0.458 102 K N 3.888 124.332 120.400 0.074 0.000 2.258 102 K HA -0.018 4.304 4.320 0.003 0.000 0.264 102 K C 0.555 177.220 176.600 0.107 0.000 1.007 102 K CA 0.000 56.328 56.287 0.069 0.000 0.941 102 K CB 0.526 33.062 32.500 0.061 0.000 0.966 102 K HN 0.765 nan 8.250 nan 0.000 0.480 103 E N 1.914 122.162 120.200 0.081 0.000 2.077 103 E HA -0.222 4.130 4.350 0.003 0.000 0.193 103 E C 1.383 178.088 176.600 0.175 0.000 0.989 103 E CA 1.325 57.789 56.400 0.107 0.000 0.800 103 E CB 0.299 30.027 29.700 0.047 0.000 0.746 103 E HN 0.597 nan 8.360 nan 0.000 0.452 104 E N 0.682 120.953 120.200 0.119 0.000 2.150 104 E HA -0.230 4.122 4.350 0.003 0.000 0.193 104 E C 1.647 178.315 176.600 0.113 0.000 0.985 104 E CA 1.101 57.565 56.400 0.107 0.000 0.814 104 E CB -0.276 29.465 29.700 0.067 0.000 0.752 104 E HN 0.403 nan 8.360 nan 0.000 0.466 105 E N 0.442 120.714 120.200 0.120 0.000 2.085 105 E HA -0.153 4.199 4.350 0.003 0.000 0.194 105 E C 1.808 178.494 176.600 0.143 0.000 0.994 105 E CA 1.270 57.737 56.400 0.112 0.000 0.801 105 E CB -0.388 29.377 29.700 0.107 0.000 0.743 105 E HN 0.450 nan 8.360 nan 0.000 0.453 106 W N 2.294 123.610 121.300 0.028 0.000 2.354 106 W HA -0.207 4.455 4.660 0.002 0.000 0.315 106 W C 1.216 177.753 176.519 0.029 0.000 1.206 106 W CA 1.548 58.911 57.345 0.030 0.000 1.290 106 W CB -0.255 29.218 29.460 0.022 0.000 1.152 106 W HN 0.050 nan 8.180 nan 0.000 0.489 107 D N -0.273 120.240 120.400 0.189 0.000 2.097 107 D HA -0.202 4.440 4.640 0.003 0.000 0.195 107 D C 2.166 178.447 176.300 -0.032 0.000 0.989 107 D CA 2.608 56.657 54.000 0.081 0.000 0.827 107 D CB -0.980 39.906 40.800 0.143 0.000 0.966 107 D HN 0.154 nan 8.370 nan 0.000 0.456 108 T N 0.102 114.655 114.554 -0.001 0.000 2.746 108 T HA -0.121 4.231 4.350 0.003 0.000 0.267 108 T C 2.072 176.745 174.700 -0.046 0.000 1.039 108 T CA 1.269 63.363 62.100 -0.011 0.000 1.142 108 T CB -0.294 68.581 68.868 0.013 0.000 0.866 108 T HN -0.082 nan 8.240 nan 0.000 0.444 109 V N 1.813 121.677 119.914 -0.084 0.000 2.379 109 V HA -0.055 4.067 4.120 0.003 0.000 0.245 109 V C 2.663 178.648 176.094 -0.181 0.000 1.044 109 V CA 1.171 63.413 62.300 -0.096 0.000 1.036 109 V CB -0.476 31.300 31.823 -0.080 0.000 0.664 109 V HN 0.489 nan 8.190 nan 0.000 0.453 110 I N 0.772 121.142 120.570 -0.334 0.000 2.179 110 I HA -0.171 4.001 4.170 0.003 0.000 0.242 110 I C 2.338 178.359 176.117 -0.161 0.000 1.088 110 I CA 1.559 62.652 61.300 -0.345 0.000 1.357 110 I CB -1.463 36.234 38.000 -0.506 0.000 1.051 110 I HN 0.382 nan 8.210 nan 0.000 0.409 111 N N 0.596 119.233 118.700 -0.105 0.000 2.084 111 N HA -0.130 4.612 4.740 0.003 0.000 0.190 111 N C 1.856 177.355 175.510 -0.019 0.000 1.030 111 N CA 1.820 54.849 53.050 -0.036 0.000 0.849 111 N CB -0.615 37.865 38.487 -0.010 0.000 1.012 111 N HN 0.335 nan 8.380 nan 0.000 0.423 112 T N 1.639 116.178 114.554 -0.025 0.000 2.737 112 T HA 0.006 4.358 4.350 0.003 0.000 0.265 112 T C 1.587 176.283 174.700 -0.006 0.000 1.038 112 T CA 0.846 62.943 62.100 -0.005 0.000 1.144 112 T CB -0.099 68.772 68.868 0.005 0.000 0.866 112 T HN 0.305 nan 8.240 nan 0.000 0.434 113 N N 0.469 119.152 118.700 -0.028 0.000 2.333 113 N HA 0.062 4.804 4.740 0.003 0.000 0.178 113 N C 1.590 177.066 175.510 -0.056 0.000 1.018 113 N CA 0.652 53.677 53.050 -0.042 0.000 0.882 113 N CB 0.064 38.502 38.487 -0.081 0.000 0.984 113 N HN 0.190 nan 8.380 nan 0.000 0.434 114 L N 1.301 122.487 121.223 -0.062 0.000 2.453 114 L HA 0.179 4.521 4.340 0.003 0.000 0.190 114 L C 2.099 178.982 176.870 0.021 0.000 1.093 114 L CA 1.328 56.141 54.840 -0.045 0.000 0.834 114 L CB -0.671 41.335 42.059 -0.089 0.000 1.090 114 L HN -0.210 nan 8.230 nan 0.000 0.489 115 K N -0.455 119.960 120.400 0.025 0.000 2.152 115 K HA -0.122 4.200 4.320 0.003 0.000 0.206 115 K C 1.858 178.548 176.600 0.150 0.000 1.048 115 K CA 1.404 57.757 56.287 0.110 0.000 0.933 115 K CB -0.501 32.044 32.500 0.075 0.000 0.721 115 K HN 0.502 nan 8.250 nan 0.000 0.447 116 G N 0.530 109.372 108.800 0.070 0.000 2.440 116 G HA2 -0.226 3.736 3.960 0.003 0.000 0.218 116 G HA3 -0.226 3.736 3.960 0.003 0.000 0.218 116 G C 1.459 176.383 174.900 0.040 0.000 1.154 116 G CA 0.962 46.088 45.100 0.045 0.000 0.767 116 G HN 0.203 nan 8.290 nan 0.000 0.552 117 V N 0.576 120.520 119.914 0.050 0.000 2.295 117 V HA -0.142 3.980 4.120 0.003 0.000 0.246 117 V C 2.317 178.450 176.094 0.064 0.000 1.049 117 V CA 1.879 64.204 62.300 0.042 0.000 1.024 117 V CB -0.681 31.162 31.823 0.033 0.000 0.648 117 V HN 0.400 nan 8.190 nan 0.000 0.447 118 F N 0.491 120.430 119.950 -0.019 0.000 2.043 118 F HA -0.232 4.297 4.527 0.003 0.000 0.297 118 F C 2.042 177.838 175.800 -0.005 0.000 1.121 118 F CA 1.875 59.867 58.000 -0.013 0.000 1.199 118 F CB -0.619 38.372 39.000 -0.014 0.000 0.968 118 F HN 0.055 nan 8.300 nan 0.000 0.478 119 L N 0.308 121.371 121.223 -0.266 0.000 2.017 119 L HA -0.238 4.104 4.340 0.003 0.000 0.208 119 L C 2.700 179.421 176.870 -0.249 0.000 1.073 119 L CA 1.649 56.277 54.840 -0.354 0.000 0.745 119 L CB -1.550 40.467 42.059 -0.071 0.000 0.894 119 L HN 0.395 nan 8.230 nan 0.000 0.432 120 C N -1.622 117.602 119.300 -0.127 0.000 2.440 120 C HA -0.119 4.343 4.460 0.003 0.000 0.278 120 C C 2.696 177.638 174.990 -0.081 0.000 1.295 120 C CA 1.184 60.156 59.018 -0.077 0.000 1.738 120 C CB -0.980 26.739 27.740 -0.034 0.000 1.987 120 C HN 0.557 nan 8.230 nan 0.000 0.492 121 T N 0.646 115.140 114.554 -0.101 0.000 2.708 121 T HA -0.214 4.138 4.350 0.003 0.000 0.266 121 T C 1.895 176.523 174.700 -0.120 0.000 1.037 121 T CA 1.569 63.620 62.100 -0.081 0.000 1.146 121 T CB -0.246 68.590 68.868 -0.054 0.000 0.865 121 T HN 0.613 nan 8.240 nan 0.000 0.435 122 K N 1.116 121.362 120.400 -0.257 0.000 2.032 122 K HA -0.091 4.231 4.320 0.003 0.000 0.209 122 K C 2.496 179.007 176.600 -0.147 0.000 1.048 122 K CA 1.374 57.498 56.287 -0.271 0.000 0.927 122 K CB -0.348 31.823 32.500 -0.548 0.000 0.712 122 K HN 0.282 nan 8.250 nan 0.000 0.441 123 A N 0.754 123.503 122.820 -0.118 0.000 1.902 123 A HA -0.116 4.207 4.320 0.003 0.000 0.217 123 A C 2.183 179.837 177.584 0.117 0.000 1.181 123 A CA 1.819 53.850 52.037 -0.010 0.000 0.623 123 A CB -0.684 18.315 19.000 -0.003 0.000 0.818 123 A HN 0.336 nan 8.150 nan 0.000 0.443 124 V N -3.077 116.897 119.914 0.100 0.000 3.129 124 V HA -0.039 4.083 4.120 0.003 0.000 0.259 124 V C 1.989 178.185 176.094 0.171 0.000 1.116 124 V CA 1.880 64.299 62.300 0.200 0.000 1.127 124 V CB -0.671 31.211 31.823 0.099 0.000 0.742 124 V HN 0.327 nan 8.190 nan 0.000 0.474 125 S N 1.718 117.447 115.700 0.049 0.000 2.359 125 S HA -0.222 4.250 4.470 0.003 0.000 0.224 125 S C 2.012 176.595 174.600 -0.029 0.000 1.035 125 S CA 2.371 60.572 58.200 0.002 0.000 1.018 125 S CB -0.379 62.798 63.200 -0.039 0.000 0.876 125 S HN 0.742 nan 8.310 nan 0.000 0.448 126 R N 0.898 121.329 120.500 -0.115 0.000 2.112 126 R HA -0.125 4.217 4.340 0.003 0.000 0.242 126 R C 1.992 178.151 176.300 -0.235 0.000 1.137 126 R CA 1.970 57.919 56.100 -0.253 0.000 0.944 126 R CB -0.955 29.053 30.300 -0.487 0.000 0.857 126 R HN 0.375 nan 8.270 nan 0.000 0.435 127 F N 0.708 120.647 119.950 -0.019 0.000 2.102 127 F HA -0.113 4.416 4.527 0.003 0.000 0.298 127 F C 2.601 178.393 175.800 -0.013 0.000 1.105 127 F CA 1.267 59.261 58.000 -0.010 0.000 1.239 127 F CB -0.340 38.662 39.000 0.004 0.000 0.991 127 F HN -0.082 nan 8.300 nan 0.000 0.474 128 M N -0.795 118.914 119.600 0.181 0.000 2.175 128 M HA -0.213 4.269 4.480 0.003 0.000 0.264 128 M C 2.238 178.549 176.300 0.019 0.000 1.063 128 M CA 1.609 56.972 55.300 0.104 0.000 1.119 128 M CB -0.474 32.187 32.600 0.101 0.000 1.377 128 M HN 0.206 nan 8.290 nan 0.000 0.415 129 M N -0.838 118.760 119.600 -0.003 0.000 2.175 129 M HA -0.186 4.296 4.480 0.003 0.000 0.264 129 M C 2.325 178.592 176.300 -0.055 0.000 1.063 129 M CA 1.538 56.818 55.300 -0.033 0.000 1.119 129 M CB -0.547 32.028 32.600 -0.042 0.000 1.377 129 M HN 0.240 nan 8.290 nan 0.000 0.415 130 R N 1.121 121.587 120.500 -0.056 0.000 2.066 130 R HA -0.188 4.154 4.340 0.003 0.000 0.232 130 R C 2.238 178.488 176.300 -0.084 0.000 1.131 130 R CA 1.949 58.012 56.100 -0.061 0.000 0.955 130 R CB -0.259 30.009 30.300 -0.052 0.000 0.851 130 R HN 0.568 nan 8.270 nan 0.000 0.432 131 Q N 0.200 119.934 119.800 -0.110 0.000 2.369 131 Q HA -0.069 4.273 4.340 0.003 0.000 0.206 131 Q C 0.063 175.792 176.000 -0.452 0.000 0.963 131 Q CA 0.641 56.287 55.803 -0.262 0.000 0.894 131 Q CB 0.095 28.670 28.738 -0.271 0.000 0.965 131 Q HN 0.236 nan 8.270 nan 0.000 0.475 132 R N 1.053 121.390 120.500 -0.272 0.000 3.418 132 R HA -0.156 4.186 4.340 0.003 0.000 0.274 132 R C -1.218 174.987 176.300 -0.159 0.000 1.108 132 R CA 1.080 57.070 56.100 -0.183 0.000 0.741 132 R CB -2.174 28.048 30.300 -0.129 0.000 1.223 132 R HN 0.838 nan 8.270 nan 0.000 0.434 133 H N -3.320 115.760 119.070 0.017 0.000 3.024 133 H HA 0.759 5.317 4.556 0.003 0.000 0.324 133 H C -0.118 175.219 175.328 0.015 0.000 1.347 133 H CA -0.632 55.423 56.048 0.013 0.000 1.182 133 H CB 1.175 30.943 29.762 0.011 0.000 1.889 133 H HN 0.274 nan 8.280 nan 0.000 0.528 134 G N 0.311 109.230 108.800 0.198 0.000 2.338 134 G HA2 0.506 4.468 3.960 0.003 0.000 0.295 134 G HA3 0.506 4.468 3.960 0.003 0.000 0.295 134 G C -1.879 173.047 174.900 0.043 0.000 1.461 134 G CA -1.273 43.895 45.100 0.112 0.000 0.817 134 G HN 0.548 nan 8.290 nan 0.000 0.556 135 R N -0.062 120.450 120.500 0.021 0.000 2.538 135 R HA 0.559 4.901 4.340 0.003 0.000 0.292 135 R C -0.964 175.336 176.300 -0.001 0.000 1.008 135 R CA -0.689 55.411 56.100 -0.000 0.000 0.896 135 R CB 1.769 32.068 30.300 -0.002 0.000 1.187 135 R HN 0.529 nan 8.270 nan 0.000 0.440 136 I N 2.442 123.001 120.570 -0.019 0.000 2.406 136 I HA 0.385 4.557 4.170 0.003 0.000 0.290 136 I C -0.079 176.013 176.117 -0.040 0.000 0.999 136 I CA -1.215 60.073 61.300 -0.020 0.000 1.124 136 I CB 2.298 40.285 38.000 -0.022 0.000 1.289 136 I HN 0.179 nan 8.210 nan 0.000 0.441 137 V N 6.325 126.232 119.914 -0.012 0.000 2.531 137 V HA 0.550 4.672 4.120 0.003 0.000 0.301 137 V C -1.016 175.082 176.094 0.007 0.000 1.034 137 V CA -0.350 61.944 62.300 -0.009 0.000 0.865 137 V CB 1.804 33.667 31.823 0.067 0.000 0.995 137 V HN 0.680 nan 8.190 nan 0.000 0.424 138 N N 6.695 125.388 118.700 -0.011 0.000 2.421 138 N HA 0.508 5.250 4.740 0.003 0.000 0.285 138 N C -0.698 174.822 175.510 0.016 0.000 1.027 138 N CA -0.455 52.593 53.050 -0.003 0.000 0.918 138 N CB 1.822 40.296 38.487 -0.022 0.000 1.152 138 N HN 0.604 nan 8.380 nan 0.000 0.485 139 I N 1.925 122.510 120.570 0.025 0.000 2.301 139 I HA 0.283 4.455 4.170 0.003 0.000 0.292 139 I C 1.071 177.194 176.117 0.010 0.000 1.046 139 I CA -0.532 60.790 61.300 0.037 0.000 1.282 139 I CB -0.156 37.876 38.000 0.053 0.000 1.409 139 I HN 0.466 nan 8.210 nan 0.000 0.484 140 A N 5.160 127.980 122.820 0.002 0.000 3.774 140 A HA 0.823 5.145 4.320 0.003 0.000 0.171 140 A C 0.220 177.785 177.584 -0.031 0.000 1.655 140 A CA -0.216 51.794 52.037 -0.044 0.000 1.543 140 A CB 0.788 19.761 19.000 -0.045 0.000 1.659 140 A HN 0.597 nan 8.150 nan 0.000 0.636 141 S N -3.241 112.436 115.700 -0.039 0.000 2.580 141 S HA 0.300 4.772 4.470 0.003 0.000 0.281 141 S C 0.116 174.713 174.600 -0.004 0.000 1.129 141 S CA 0.064 58.271 58.200 0.012 0.000 0.862 141 S CB 1.100 64.342 63.200 0.071 0.000 1.090 141 S HN 1.030 nan 8.310 nan 0.000 0.451 142 V N 4.003 123.914 119.914 -0.004 0.000 2.594 142 V HA -0.064 4.058 4.120 0.003 0.000 0.253 142 V C 2.225 178.309 176.094 -0.017 0.000 1.069 142 V CA 2.276 64.556 62.300 -0.032 0.000 1.082 142 V CB -0.185 31.586 31.823 -0.086 0.000 0.680 142 V HN 0.742 nan 8.190 nan 0.000 0.469 143 V N 0.535 120.462 119.914 0.021 0.000 2.594 143 V HA -0.170 3.952 4.120 0.003 0.000 0.253 143 V C 2.484 178.601 176.094 0.038 0.000 1.069 143 V CA 1.947 64.288 62.300 0.068 0.000 1.082 143 V CB -0.811 31.123 31.823 0.185 0.000 0.680 143 V HN 0.645 nan 8.190 nan 0.000 0.469 144 G N -0.765 108.029 108.800 -0.011 0.000 2.448 144 G HA2 -0.164 3.798 3.960 0.003 0.000 0.219 144 G HA3 -0.164 3.798 3.960 0.003 0.000 0.219 144 G C 1.513 176.404 174.900 -0.015 0.000 1.127 144 G CA 1.236 46.313 45.100 -0.038 0.000 0.766 144 G HN 0.457 nan 8.290 nan 0.000 0.552 145 V N 0.974 120.883 119.914 -0.008 0.000 2.599 145 V HA -0.030 4.092 4.120 0.003 0.000 0.245 145 V C 2.916 179.014 176.094 0.006 0.000 1.046 145 V CA 2.179 64.477 62.300 -0.004 0.000 1.065 145 V CB -0.134 31.684 31.823 -0.007 0.000 0.703 145 V HN 0.588 nan 8.190 nan 0.000 0.464 146 T N -3.135 111.426 114.554 0.012 0.000 2.990 146 T HA 0.490 4.842 4.350 0.003 0.000 0.249 146 T C 1.093 175.814 174.700 0.035 0.000 1.039 146 T CA 0.576 62.688 62.100 0.020 0.000 1.036 146 T CB 0.664 69.541 68.868 0.016 0.000 0.994 146 T HN 1.102 nan 8.240 nan 0.000 0.489 147 G N 1.071 109.898 108.800 0.044 0.000 2.814 147 G HA2 0.077 4.039 3.960 0.003 0.000 0.677 147 G HA3 0.077 4.039 3.960 0.003 0.000 0.677 147 G C -0.894 174.055 174.900 0.082 0.000 1.429 147 G CA -0.415 44.723 45.100 0.063 0.000 0.868 147 G HN 0.804 nan 8.290 nan 0.000 0.553 148 N N 0.191 118.949 118.700 0.098 0.000 2.718 148 N HA 0.531 5.273 4.740 0.003 0.000 0.260 148 N C -1.266 174.306 175.510 0.102 0.000 1.089 148 N CA -0.775 52.342 53.050 0.113 0.000 1.021 148 N CB 1.788 40.365 38.487 0.151 0.000 1.618 148 N HN 0.177 nan 8.380 nan 0.000 0.554 149 P HA -0.062 nan 4.420 nan 0.000 0.218 149 P C 0.998 178.340 177.300 0.070 0.000 1.152 149 P CA 1.377 64.519 63.100 0.070 0.000 0.857 149 P CB 0.170 31.904 31.700 0.058 0.000 0.787 150 G N -1.543 107.299 108.800 0.069 0.000 2.985 150 G HA2 -0.072 3.890 3.960 0.003 0.000 0.209 150 G HA3 -0.072 3.890 3.960 0.003 0.000 0.209 150 G C 0.713 175.658 174.900 0.075 0.000 1.165 150 G CA 0.055 45.189 45.100 0.058 0.000 0.776 150 G HN 0.340 nan 8.290 nan 0.000 0.541 151 Q N -0.284 119.580 119.800 0.108 0.000 2.227 151 Q HA 0.400 4.742 4.340 0.003 0.000 0.332 151 Q C 1.525 177.633 176.000 0.180 0.000 0.878 151 Q CA -0.115 55.775 55.803 0.145 0.000 1.120 151 Q CB 1.281 30.125 28.738 0.177 0.000 1.315 151 Q HN 0.244 nan 8.270 nan 0.000 0.414 152 A N 1.951 124.881 122.820 0.184 0.000 1.892 152 A HA -0.302 4.020 4.320 0.003 0.000 0.218 152 A C 1.938 179.691 177.584 0.281 0.000 1.188 152 A CA 2.429 54.610 52.037 0.240 0.000 0.631 152 A CB -0.451 18.711 19.000 0.270 0.000 0.822 152 A HN 0.613 nan 8.150 nan 0.000 0.447 153 N N -1.336 117.513 118.700 0.248 0.000 2.084 153 N HA -0.217 4.525 4.740 0.003 0.000 0.190 153 N C 1.656 177.091 175.510 -0.125 0.000 1.030 153 N CA 2.059 55.058 53.050 -0.084 0.000 0.849 153 N CB -0.966 37.490 38.487 -0.052 0.000 1.012 153 N HN 0.542 nan 8.380 nan 0.000 0.423 154 Y N 1.194 121.444 120.300 -0.082 0.000 2.200 154 Y HA 0.003 4.554 4.550 0.002 0.000 0.290 154 Y C 2.358 178.233 175.900 -0.042 0.000 1.137 154 Y CA 0.953 59.013 58.100 -0.066 0.000 1.163 154 Y CB -0.267 38.184 38.460 -0.016 0.000 0.988 154 Y HN -0.074 nan 8.280 nan 0.000 0.518 155 V N 0.153 120.102 119.914 0.058 0.000 2.295 155 V HA -0.331 3.791 4.120 0.003 0.000 0.246 155 V C 2.648 178.710 176.094 -0.054 0.000 1.049 155 V CA 1.825 64.125 62.300 0.001 0.000 1.024 155 V CB -1.543 30.331 31.823 0.085 0.000 0.648 155 V HN 0.529 nan 8.190 nan 0.000 0.447 156 A N 0.000 122.807 122.820 -0.022 0.000 1.883 156 A HA -0.190 4.132 4.320 0.003 0.000 0.217 156 A C 2.427 179.934 177.584 -0.129 0.000 1.186 156 A CA 2.388 54.408 52.037 -0.028 0.000 0.624 156 A CB -0.875 18.154 19.000 0.049 0.000 0.822 156 A HN 0.591 nan 8.150 nan 0.000 0.444 157 A N -0.645 122.037 122.820 -0.231 0.000 1.877 157 A HA -0.136 4.186 4.320 0.003 0.000 0.216 157 A C 2.080 179.530 177.584 -0.223 0.000 1.186 157 A CA 1.891 53.781 52.037 -0.246 0.000 0.620 157 A CB -0.316 18.513 19.000 -0.285 0.000 0.822 157 A HN 0.343 nan 8.150 nan 0.000 0.443 158 K N -0.110 120.111 120.400 -0.297 0.000 2.116 158 K HA 0.139 4.462 4.320 0.003 0.000 0.203 158 K C 2.197 178.710 176.600 -0.146 0.000 1.052 158 K CA 1.190 57.318 56.287 -0.266 0.000 0.952 158 K CB -0.926 31.338 32.500 -0.392 0.000 0.729 158 K HN 0.429 nan 8.250 nan 0.000 0.446 159 A N 1.126 123.878 122.820 -0.112 0.000 1.902 159 A HA -0.072 4.250 4.320 0.003 0.000 0.217 159 A C 2.464 180.016 177.584 -0.053 0.000 1.181 159 A CA 2.061 54.061 52.037 -0.061 0.000 0.623 159 A CB -1.135 17.846 19.000 -0.032 0.000 0.818 159 A HN 0.352 nan 8.150 nan 0.000 0.443 160 G N -0.486 108.277 108.800 -0.062 0.000 2.440 160 G HA2 -0.141 3.821 3.960 0.003 0.000 0.218 160 G HA3 -0.141 3.821 3.960 0.003 0.000 0.218 160 G C 1.512 176.383 174.900 -0.048 0.000 1.154 160 G CA 1.257 46.327 45.100 -0.050 0.000 0.767 160 G HN 0.322 nan 8.290 nan 0.000 0.552 161 V N 1.141 121.016 119.914 -0.065 0.000 2.332 161 V HA -0.183 3.939 4.120 0.003 0.000 0.248 161 V C 2.789 178.857 176.094 -0.042 0.000 1.055 161 V CA 1.625 63.894 62.300 -0.051 0.000 1.038 161 V CB -0.370 31.411 31.823 -0.069 0.000 0.651 161 V HN 0.409 nan 8.190 nan 0.000 0.450 162 I N 0.531 121.072 120.570 -0.048 0.000 2.226 162 I HA -0.166 4.006 4.170 0.003 0.000 0.245 162 I C 2.549 178.645 176.117 -0.034 0.000 1.100 162 I CA 1.693 62.969 61.300 -0.040 0.000 1.374 162 I CB -0.836 37.142 38.000 -0.037 0.000 1.057 162 I HN 0.411 nan 8.210 nan 0.000 0.413 163 G N 0.799 109.581 108.800 -0.029 0.000 2.402 163 G HA2 -0.233 3.729 3.960 0.003 0.000 0.216 163 G HA3 -0.233 3.729 3.960 0.003 0.000 0.216 163 G C 1.615 176.503 174.900 -0.019 0.000 1.162 163 G CA 0.327 45.413 45.100 -0.023 0.000 0.777 163 G HN 0.220 nan 8.290 nan 0.000 0.539 164 L N 1.286 122.500 121.223 -0.015 0.000 2.079 164 L HA -0.028 4.314 4.340 0.003 0.000 0.210 164 L C 2.885 179.753 176.870 -0.004 0.000 1.081 164 L CA 2.378 57.220 54.840 0.003 0.000 0.752 164 L CB -1.049 41.022 42.059 0.019 0.000 0.896 164 L HN 0.190 nan 8.230 nan 0.000 0.433 165 T N -0.441 114.100 114.554 -0.023 0.000 2.699 165 T HA -0.239 4.113 4.350 0.003 0.000 0.268 165 T C 1.880 176.551 174.700 -0.048 0.000 1.036 165 T CA 1.931 64.005 62.100 -0.043 0.000 1.147 165 T CB -0.143 68.688 68.868 -0.062 0.000 0.862 165 T HN 0.390 nan 8.240 nan 0.000 0.446 166 K N 0.318 120.693 120.400 -0.041 0.000 2.062 166 K HA -0.010 4.312 4.320 0.003 0.000 0.205 166 K C 2.676 179.258 176.600 -0.030 0.000 1.051 166 K CA 1.280 57.542 56.287 -0.041 0.000 0.941 166 K CB -0.305 32.174 32.500 -0.035 0.000 0.719 166 K HN 0.178 nan 8.250 nan 0.000 0.440 167 T N 0.930 115.473 114.554 -0.017 0.000 2.720 167 T HA -0.125 4.227 4.350 0.003 0.000 0.268 167 T C 2.045 176.742 174.700 -0.005 0.000 1.037 167 T CA 1.663 63.759 62.100 -0.007 0.000 1.144 167 T CB -0.178 68.693 68.868 0.006 0.000 0.864 167 T HN 0.151 nan 8.240 nan 0.000 0.444 168 S N 1.468 117.165 115.700 -0.005 0.000 2.356 168 S HA -0.050 4.422 4.470 0.003 0.000 0.223 168 S C 2.606 177.192 174.600 -0.024 0.000 1.032 168 S CA 0.975 59.170 58.200 -0.007 0.000 1.005 168 S CB -0.677 62.518 63.200 -0.008 0.000 0.867 168 S HN 0.594 nan 8.310 nan 0.000 0.449 169 A N 1.950 124.746 122.820 -0.040 0.000 1.892 169 A HA -0.220 4.102 4.320 0.003 0.000 0.218 169 A C 2.080 179.639 177.584 -0.043 0.000 1.188 169 A CA 1.850 53.854 52.037 -0.054 0.000 0.631 169 A CB -0.536 18.419 19.000 -0.075 0.000 0.822 169 A HN 0.477 nan 8.150 nan 0.000 0.447 170 K N -0.695 119.684 120.400 -0.035 0.000 2.057 170 K HA -0.108 4.214 4.320 0.003 0.000 0.206 170 K C 2.007 178.596 176.600 -0.019 0.000 1.050 170 K CA 1.456 57.727 56.287 -0.028 0.000 0.935 170 K CB -0.149 32.337 32.500 -0.023 0.000 0.715 170 K HN 0.610 nan 8.250 nan 0.000 0.439 171 E N 0.134 120.326 120.200 -0.013 0.000 2.152 171 E HA -0.111 4.241 4.350 0.003 0.000 0.192 171 E C 1.165 177.759 176.600 -0.010 0.000 0.983 171 E CA 0.675 57.070 56.400 -0.008 0.000 0.818 171 E CB 0.245 29.945 29.700 0.000 0.000 0.758 171 E HN 0.067 nan 8.360 nan 0.000 0.467 172 L N -0.456 120.759 121.223 -0.013 0.000 2.640 172 L HA 0.215 4.557 4.340 0.003 0.000 0.230 172 L C 1.832 178.695 176.870 -0.011 0.000 1.123 172 L CA 0.353 55.186 54.840 -0.012 0.000 0.900 172 L CB -0.296 41.756 42.059 -0.011 0.000 1.146 172 L HN -0.031 nan 8.230 nan 0.000 0.484 173 A N -0.138 122.673 122.820 -0.015 0.000 1.933 173 A HA -0.182 4.140 4.320 0.003 0.000 0.218 173 A C 2.374 179.957 177.584 -0.001 0.000 1.175 173 A CA 1.744 53.773 52.037 -0.014 0.000 0.628 173 A CB -0.545 18.441 19.000 -0.024 0.000 0.814 173 A HN 0.504 nan 8.150 nan 0.000 0.444 174 S N -0.709 114.989 115.700 -0.003 0.000 2.500 174 S HA -0.070 4.402 4.470 0.003 0.000 0.239 174 S C 1.331 175.932 174.600 0.001 0.000 0.989 174 S CA 0.813 59.014 58.200 0.001 0.000 0.951 174 S CB -0.178 63.020 63.200 -0.003 0.000 0.759 174 S HN 0.505 nan 8.310 nan 0.000 0.523 175 R N 1.343 121.843 120.500 -0.000 0.000 2.586 175 R HA 0.280 4.622 4.340 0.003 0.000 0.336 175 R C -0.309 175.999 176.300 0.013 0.000 1.060 175 R CA -0.078 56.020 56.100 -0.003 0.000 1.079 175 R CB -0.611 29.681 30.300 -0.013 0.000 1.317 175 R HN 0.422 nan 8.270 nan 0.000 0.568 176 N N 0.780 119.495 118.700 0.024 0.000 2.741 176 N HA -0.196 4.546 4.740 0.003 0.000 0.250 176 N C -0.397 175.143 175.510 0.051 0.000 1.115 176 N CA 0.856 53.933 53.050 0.045 0.000 0.724 176 N CB -1.620 36.906 38.487 0.065 0.000 1.090 176 N HN 0.346 nan 8.380 nan 0.000 0.558 177 I N 1.101 121.688 120.570 0.029 0.000 2.336 177 I HA 0.194 4.366 4.170 0.003 0.000 0.292 177 I C 0.992 177.106 176.117 -0.006 0.000 0.991 177 I CA -0.485 60.829 61.300 0.023 0.000 1.227 177 I CB 1.581 39.593 38.000 0.019 0.000 1.366 177 I HN 0.049 nan 8.210 nan 0.000 0.466 178 T N 3.426 117.969 114.554 -0.019 0.000 2.902 178 T HA 0.745 5.097 4.350 0.003 0.000 0.283 178 T C -0.494 174.157 174.700 -0.081 0.000 1.009 178 T CA -0.683 61.382 62.100 -0.059 0.000 1.051 178 T CB 1.766 70.592 68.868 -0.071 0.000 0.999 178 T HN 0.237 nan 8.240 nan 0.000 0.474 179 V N 3.726 123.570 119.914 -0.117 0.000 2.524 179 V HA 0.559 4.681 4.120 0.003 0.000 0.297 179 V C -0.733 175.236 176.094 -0.209 0.000 1.035 179 V CA -0.907 61.315 62.300 -0.130 0.000 0.867 179 V CB 1.428 33.202 31.823 -0.082 0.000 1.004 179 V HN 0.982 nan 8.190 nan 0.000 0.426 180 N N 2.078 120.601 118.700 -0.295 0.000 2.571 180 N HA 0.862 5.604 4.740 0.003 0.000 0.273 180 N C -0.826 174.503 175.510 -0.302 0.000 1.340 180 N CA -0.472 52.305 53.050 -0.456 0.000 0.789 180 N CB 2.806 40.633 38.487 -1.100 0.000 1.514 180 N HN 0.771 nan 8.380 nan 0.000 0.499 181 A N 0.694 123.372 122.820 -0.235 0.000 2.386 181 A HA 0.756 5.078 4.320 0.003 0.000 0.311 181 A C -0.812 176.806 177.584 0.056 0.000 1.068 181 A CA -0.509 51.488 52.037 -0.067 0.000 0.743 181 A CB 0.735 19.707 19.000 -0.047 0.000 1.258 181 A HN 0.569 nan 8.150 nan 0.000 0.429 182 I N 1.556 122.196 120.570 0.116 0.000 2.354 182 I HA 0.518 4.690 4.170 0.003 0.000 0.292 182 I C 0.515 176.682 176.117 0.085 0.000 0.989 182 I CA -0.146 61.250 61.300 0.160 0.000 1.188 182 I CB 2.055 40.169 38.000 0.191 0.000 1.342 182 I HN 0.694 nan 8.210 nan 0.000 0.457 183 A N 8.463 131.324 122.820 0.070 0.000 2.412 183 A HA 0.675 4.997 4.320 0.003 0.000 0.334 183 A C -2.582 175.023 177.584 0.035 0.000 1.419 183 A CA -1.578 50.482 52.037 0.037 0.000 0.930 183 A CB -0.250 18.760 19.000 0.018 0.000 1.149 183 A HN 0.321 nan 8.150 nan 0.000 0.515 184 P HA 0.252 nan 4.420 nan 0.000 0.271 184 P C 0.907 178.213 177.300 0.010 0.000 1.218 184 P CA 0.279 63.406 63.100 0.046 0.000 0.780 184 P CB 1.226 32.972 31.700 0.077 0.000 0.901 185 G N 1.272 110.058 108.800 -0.023 0.000 3.137 185 G HA2 0.253 4.215 3.960 0.003 0.000 0.163 185 G HA3 0.253 4.215 3.960 0.003 0.000 0.163 185 G C -0.869 174.011 174.900 -0.032 0.000 1.602 185 G CA -0.195 44.808 45.100 -0.161 0.000 1.067 185 G HN 0.322 nan 8.290 nan 0.000 0.568 186 F N 1.302 121.339 119.950 0.146 0.000 2.375 186 F HA 0.460 4.986 4.527 -0.002 0.000 0.362 186 F C 0.110 176.012 175.800 0.170 0.000 1.129 186 F CA -1.408 56.689 58.000 0.162 0.000 1.154 186 F CB 0.753 39.944 39.000 0.318 0.000 1.205 186 F HN -0.130 nan 8.300 nan 0.000 0.513 187 I N 2.710 123.427 120.570 0.246 0.000 2.412 187 I HA 0.312 4.484 4.170 0.003 0.000 0.296 187 I C 1.305 177.449 176.117 0.045 0.000 0.987 187 I CA -0.633 60.757 61.300 0.149 0.000 1.180 187 I CB 1.180 39.244 38.000 0.107 0.000 1.340 187 I HN 0.593 nan 8.210 nan 0.000 0.455 188 A N 4.925 127.773 122.820 0.047 0.000 1.892 188 A HA -0.219 4.103 4.320 0.003 0.000 0.218 188 A C 2.076 179.630 177.584 -0.050 0.000 1.188 188 A CA 2.793 54.812 52.037 -0.030 0.000 0.631 188 A CB -0.989 18.034 19.000 0.039 0.000 0.822 188 A HN 0.830 nan 8.150 nan 0.000 0.447 189 T N -1.528 113.020 114.554 -0.011 0.000 2.788 189 T HA -0.117 4.236 4.350 0.003 0.000 0.268 189 T C 0.912 175.595 174.700 -0.028 0.000 1.044 189 T CA 1.515 63.607 62.100 -0.014 0.000 1.139 189 T CB -0.482 68.390 68.868 0.006 0.000 0.867 189 T HN 0.394 nan 8.240 nan 0.000 0.454 190 D N 0.434 120.821 120.400 -0.022 0.000 2.323 190 D HA 0.268 4.910 4.640 0.003 0.000 0.239 190 D C 0.567 176.817 176.300 -0.084 0.000 1.129 190 D CA 0.299 54.281 54.000 -0.030 0.000 0.865 190 D CB -0.187 40.622 40.800 0.016 0.000 0.913 190 D HN 0.407 nan 8.370 nan 0.000 0.517 191 M N -0.740 118.782 119.600 -0.131 0.000 2.809 191 M HA 0.090 4.572 4.480 0.003 0.000 0.388 191 M C 0.934 177.128 176.300 -0.178 0.000 1.248 191 M CA 0.003 55.175 55.300 -0.214 0.000 0.885 191 M CB 0.949 33.322 32.600 -0.379 0.000 1.386 191 M HN -0.177 nan 8.290 nan 0.000 0.509 192 T N -0.765 113.717 114.554 -0.119 0.000 2.857 192 T HA -0.089 4.263 4.350 0.003 0.000 0.266 192 T C 1.081 175.727 174.700 -0.089 0.000 1.048 192 T CA 1.285 63.331 62.100 -0.090 0.000 1.139 192 T CB -0.078 68.753 68.868 -0.062 0.000 0.874 192 T HN 0.332 nan 8.240 nan 0.000 0.455 193 D N 1.319 121.663 120.400 -0.094 0.000 2.123 193 D HA -0.045 4.597 4.640 0.003 0.000 0.196 193 D C 0.786 177.027 176.300 -0.099 0.000 0.992 193 D CA 0.550 54.498 54.000 -0.087 0.000 0.833 193 D CB -0.565 40.181 40.800 -0.090 0.000 0.954 193 D HN 0.205 nan 8.370 nan 0.000 0.455 194 V N 2.444 122.276 119.914 -0.137 0.000 2.324 194 V HA -0.024 4.098 4.120 0.003 0.000 0.244 194 V C 0.998 177.015 176.094 -0.128 0.000 1.144 194 V CA 0.264 62.472 62.300 -0.154 0.000 1.158 194 V CB 0.335 32.014 31.823 -0.240 0.000 1.254 194 V HN 0.189 nan 8.190 nan 0.000 0.492 195 L N 2.098 123.269 121.223 -0.086 0.000 2.906 195 L HA 0.340 4.682 4.340 0.003 0.000 0.255 195 L C 0.656 177.500 176.870 -0.043 0.000 1.166 195 L CA 0.379 55.183 54.840 -0.061 0.000 0.977 195 L CB 0.492 42.523 42.059 -0.047 0.000 1.313 195 L HN 0.578 nan 8.230 nan 0.000 0.549 196 D N 0.907 121.278 120.400 -0.049 0.000 2.344 196 D HA 0.020 4.662 4.640 0.003 0.000 0.253 196 D C 1.120 177.405 176.300 -0.025 0.000 1.255 196 D CA 0.285 54.265 54.000 -0.034 0.000 0.894 196 D CB 0.945 41.723 40.800 -0.037 0.000 1.067 196 D HN 0.180 nan 8.370 nan 0.000 0.492 197 E N 2.247 122.441 120.200 -0.009 0.000 2.418 197 E HA -0.117 4.235 4.350 0.003 0.000 0.197 197 E C 1.047 177.656 176.600 0.015 0.000 1.026 197 E CA 0.378 56.783 56.400 0.009 0.000 0.862 197 E CB 0.206 29.913 29.700 0.013 0.000 0.799 197 E HN 0.440 nan 8.360 nan 0.000 0.518 198 N N 0.059 118.762 118.700 0.005 0.000 2.333 198 N HA 0.018 4.760 4.740 0.003 0.000 0.178 198 N C 1.505 177.020 175.510 0.008 0.000 1.018 198 N CA 0.490 53.545 53.050 0.008 0.000 0.882 198 N CB 0.254 38.743 38.487 0.004 0.000 0.984 198 N HN 0.070 nan 8.380 nan 0.000 0.434 199 I N 0.641 121.207 120.570 -0.008 0.000 2.202 199 I HA -0.239 3.933 4.170 0.003 0.000 0.242 199 I C 2.034 178.145 176.117 -0.011 0.000 1.091 199 I CA 1.004 62.290 61.300 -0.023 0.000 1.368 199 I CB -0.185 37.781 38.000 -0.057 0.000 1.058 199 I HN 0.138 nan 8.210 nan 0.000 0.410 200 K N 1.080 121.485 120.400 0.008 0.000 2.001 200 K HA -0.210 4.112 4.320 0.003 0.000 0.214 200 K C 2.232 178.939 176.600 0.178 0.000 1.050 200 K CA 1.870 58.227 56.287 0.117 0.000 0.934 200 K CB -0.334 32.242 32.500 0.126 0.000 0.718 200 K HN 0.301 nan 8.250 nan 0.000 0.443 201 A N 1.365 124.241 122.820 0.094 0.000 2.019 201 A HA -0.171 4.151 4.320 0.003 0.000 0.219 201 A C 1.833 179.444 177.584 0.045 0.000 1.164 201 A CA 1.463 53.534 52.037 0.057 0.000 0.644 201 A CB -0.195 18.826 19.000 0.034 0.000 0.805 201 A HN 0.229 nan 8.150 nan 0.000 0.449 202 E N -0.800 119.432 120.200 0.053 0.000 2.190 202 E HA 0.005 4.357 4.350 0.003 0.000 0.191 202 E C 1.987 178.642 176.600 0.091 0.000 0.978 202 E CA 0.620 57.053 56.400 0.054 0.000 0.839 202 E CB -0.317 29.409 29.700 0.043 0.000 0.787 202 E HN 0.709 nan 8.360 nan 0.000 0.473 203 M N 0.289 119.958 119.600 0.115 0.000 2.086 203 M HA -0.178 4.304 4.480 0.003 0.000 0.261 203 M C 2.249 178.691 176.300 0.237 0.000 1.067 203 M CA 1.107 56.539 55.300 0.222 0.000 1.116 203 M CB -0.248 32.400 32.600 0.079 0.000 1.348 203 M HN 0.061 nan 8.290 nan 0.000 0.407 204 L N 0.513 121.791 121.223 0.092 0.000 2.083 204 L HA -0.192 4.150 4.340 0.003 0.000 0.209 204 L C 2.178 179.016 176.870 -0.053 0.000 1.083 204 L CA 1.850 56.610 54.840 -0.133 0.000 0.752 204 L CB -0.541 41.366 42.059 -0.253 0.000 0.899 204 L HN 0.176 nan 8.230 nan 0.000 0.433 205 K N -1.222 119.179 120.400 0.002 0.000 2.211 205 K HA -0.153 4.169 4.320 0.003 0.000 0.204 205 K C 1.725 178.340 176.600 0.025 0.000 1.047 205 K CA 0.864 57.156 56.287 0.009 0.000 0.935 205 K CB -0.206 32.306 32.500 0.021 0.000 0.728 205 K HN 0.199 nan 8.250 nan 0.000 0.452 206 L N 0.663 121.925 121.223 0.065 0.000 2.478 206 L HA 0.038 4.380 4.340 0.003 0.000 0.223 206 L C 0.695 177.586 176.870 0.034 0.000 1.140 206 L CA 1.041 55.922 54.840 0.070 0.000 0.842 206 L CB -0.177 41.965 42.059 0.138 0.000 0.953 206 L HN 0.051 nan 8.230 nan 0.000 0.452 207 I N -0.079 120.500 120.570 0.016 0.000 2.330 207 I HA 0.180 4.352 4.170 0.003 0.000 0.289 207 I C -1.296 174.802 176.117 -0.032 0.000 1.001 207 I CA -1.601 59.690 61.300 -0.015 0.000 1.193 207 I CB 1.452 39.435 38.000 -0.027 0.000 1.345 207 I HN -0.123 nan 8.210 nan 0.000 0.461 208 P HA -0.199 nan 4.420 nan 0.000 0.216 208 P C 1.491 178.771 177.300 -0.034 0.000 1.150 208 P CA 1.052 64.136 63.100 -0.027 0.000 0.837 208 P CB 0.287 31.974 31.700 -0.021 0.000 0.786 209 A N 0.207 123.004 122.820 -0.037 0.000 2.070 209 A HA 0.150 4.472 4.320 0.003 0.000 0.220 209 A C 1.506 179.054 177.584 -0.059 0.000 1.159 209 A CA 1.417 53.429 52.037 -0.041 0.000 0.656 209 A CB -1.432 17.547 19.000 -0.034 0.000 0.800 209 A HN 0.214 nan 8.150 nan 0.000 0.453 210 A N -1.822 120.949 122.820 -0.081 0.000 2.860 210 A HA -0.159 4.163 4.320 0.003 0.000 0.267 210 A C 0.256 177.738 177.584 -0.169 0.000 1.421 210 A CA 1.526 53.496 52.037 -0.112 0.000 0.831 210 A CB -2.445 16.510 19.000 -0.075 0.000 1.041 210 A HN 1.724 nan 8.150 nan 0.000 0.623 211 Q N -1.989 117.687 119.800 -0.206 0.000 2.527 211 Q HA 0.754 5.096 4.340 0.003 0.000 0.280 211 Q C -0.607 175.248 176.000 -0.241 0.000 0.977 211 Q CA -1.093 54.563 55.803 -0.244 0.000 0.837 211 Q CB 0.884 29.569 28.738 -0.089 0.000 1.454 211 Q HN 0.516 nan 8.270 nan 0.000 0.387 212 F N 0.670 120.657 119.950 0.063 0.000 2.410 212 F HA 0.574 5.106 4.527 0.008 0.000 0.334 212 F C 1.398 177.234 175.800 0.061 0.000 1.134 212 F CA 0.428 58.480 58.000 0.086 0.000 1.227 212 F CB 0.917 39.967 39.000 0.083 0.000 1.194 212 F HN 0.765 nan 8.300 nan 0.000 0.571 213 G N 0.586 109.554 108.800 0.280 0.000 2.588 213 G HA2 0.468 4.430 3.960 0.003 0.000 0.281 213 G HA3 0.468 4.430 3.960 0.003 0.000 0.281 213 G C -1.132 173.847 174.900 0.132 0.000 1.236 213 G CA -0.603 44.590 45.100 0.154 0.000 0.969 213 G HN 0.718 nan 8.290 nan 0.000 0.504 214 E N -1.532 118.719 120.200 0.085 0.000 2.299 214 E HA 0.589 4.941 4.350 0.003 0.000 0.265 214 E C 0.823 177.454 176.600 0.052 0.000 0.911 214 E CA -0.469 55.970 56.400 0.064 0.000 0.789 214 E CB 1.801 31.531 29.700 0.050 0.000 1.246 214 E HN 0.397 nan 8.360 nan 0.000 0.427 215 A N 1.292 124.138 122.820 0.043 0.000 1.940 215 A HA -0.273 4.049 4.320 0.003 0.000 0.219 215 A C 2.090 179.694 177.584 0.034 0.000 1.176 215 A CA 2.066 54.126 52.037 0.039 0.000 0.631 215 A CB -0.701 18.318 19.000 0.032 0.000 0.814 215 A HN 0.651 nan 8.150 nan 0.000 0.446 216 Q N 0.331 120.148 119.800 0.027 0.000 2.226 216 Q HA -0.166 4.176 4.340 0.003 0.000 0.204 216 Q C 1.246 177.256 176.000 0.017 0.000 0.975 216 Q CA 1.902 57.717 55.803 0.020 0.000 0.866 216 Q CB -0.366 28.381 28.738 0.015 0.000 0.915 216 Q HN 0.649 nan 8.270 nan 0.000 0.440 217 D N -0.450 119.962 120.400 0.020 0.000 2.144 217 D HA -0.142 4.500 4.640 0.003 0.000 0.199 217 D C 1.576 177.884 176.300 0.014 0.000 0.984 217 D CA 0.968 54.975 54.000 0.012 0.000 0.834 217 D CB 0.045 40.857 40.800 0.020 0.000 0.955 217 D HN 0.308 nan 8.370 nan 0.000 0.465 218 I N 1.185 121.774 120.570 0.031 0.000 2.286 218 I HA -0.109 4.063 4.170 0.003 0.000 0.245 218 I C 2.562 178.705 176.117 0.043 0.000 1.104 218 I CA 0.435 61.760 61.300 0.042 0.000 1.397 218 I CB -1.456 36.577 38.000 0.055 0.000 1.072 218 I HN -0.143 nan 8.210 nan 0.000 0.417 219 A N 1.583 124.425 122.820 0.036 0.000 1.883 219 A HA -0.237 4.085 4.320 0.003 0.000 0.217 219 A C 2.104 179.706 177.584 0.029 0.000 1.186 219 A CA 1.997 54.055 52.037 0.035 0.000 0.624 219 A CB -0.798 18.218 19.000 0.027 0.000 0.822 219 A HN 0.426 nan 8.150 nan 0.000 0.444 220 N N 0.302 119.009 118.700 0.012 0.000 2.149 220 N HA -0.115 4.627 4.740 0.003 0.000 0.188 220 N C 1.820 177.326 175.510 -0.007 0.000 1.019 220 N CA 1.573 54.621 53.050 -0.003 0.000 0.857 220 N CB -0.524 37.946 38.487 -0.028 0.000 0.997 220 N HN 0.513 nan 8.380 nan 0.000 0.426 221 A N 0.508 123.316 122.820 -0.019 0.000 1.897 221 A HA 0.001 4.323 4.320 0.003 0.000 0.215 221 A C 2.518 180.109 177.584 0.011 0.000 1.181 221 A CA 0.858 52.859 52.037 -0.060 0.000 0.620 221 A CB -0.622 18.351 19.000 -0.046 0.000 0.821 221 A HN 0.081 nan 8.150 nan 0.000 0.443 222 V N -0.206 119.763 119.914 0.092 0.000 2.295 222 V HA -0.229 3.893 4.120 0.003 0.000 0.246 222 V C 2.751 178.923 176.094 0.131 0.000 1.049 222 V CA 2.522 64.916 62.300 0.158 0.000 1.024 222 V CB -1.164 30.728 31.823 0.115 0.000 0.648 222 V HN 0.585 nan 8.190 nan 0.000 0.447 223 T N 0.054 114.659 114.554 0.086 0.000 2.788 223 T HA -0.203 4.149 4.350 0.003 0.000 0.268 223 T C 1.649 176.399 174.700 0.083 0.000 1.044 223 T CA 1.958 64.099 62.100 0.069 0.000 1.139 223 T CB -0.387 68.511 68.868 0.050 0.000 0.867 223 T HN 0.496 nan 8.240 nan 0.000 0.454 224 F N 1.020 120.918 119.950 -0.087 0.000 2.134 224 F HA -0.004 4.526 4.527 0.004 0.000 0.299 224 F C 1.735 177.495 175.800 -0.067 0.000 1.097 224 F CA 1.063 58.980 58.000 -0.138 0.000 1.264 224 F CB -0.639 38.189 39.000 -0.285 0.000 1.001 224 F HN 0.193 nan 8.300 nan 0.000 0.479 225 F N 0.117 119.999 119.950 -0.113 0.000 2.186 225 F HA -0.092 4.437 4.527 0.003 0.000 0.299 225 F C 2.524 178.226 175.800 -0.163 0.000 1.090 225 F CA 0.539 58.416 58.000 -0.204 0.000 1.307 225 F CB -0.619 38.361 39.000 -0.033 0.000 1.019 225 F HN 0.081 nan 8.300 nan 0.000 0.489 226 A N -0.314 122.560 122.820 0.090 0.000 2.168 226 A HA -0.046 4.276 4.320 0.003 0.000 0.215 226 A C 1.287 178.857 177.584 -0.022 0.000 1.152 226 A CA 0.731 52.786 52.037 0.031 0.000 0.716 226 A CB -0.792 18.229 19.000 0.034 0.000 0.794 226 A HN 0.295 nan 8.150 nan 0.000 0.465 227 S N -0.568 115.096 115.700 -0.060 0.000 2.610 227 S HA 0.256 4.728 4.470 0.003 0.000 0.273 227 S C 0.219 174.769 174.600 -0.084 0.000 1.274 227 S CA -0.238 57.920 58.200 -0.071 0.000 1.023 227 S CB 0.947 64.104 63.200 -0.072 0.000 0.962 227 S HN 0.245 nan 8.310 nan 0.000 0.523 228 D N 1.278 121.642 120.400 -0.061 0.000 2.218 228 D HA -0.081 4.561 4.640 0.003 0.000 0.204 228 D C 1.812 178.086 176.300 -0.044 0.000 0.976 228 D CA 1.359 55.331 54.000 -0.047 0.000 0.853 228 D CB -0.233 40.545 40.800 -0.037 0.000 0.939 228 D HN 0.654 nan 8.370 nan 0.000 0.481 229 Q N -0.040 119.726 119.800 -0.057 0.000 2.230 229 Q HA -0.023 4.319 4.340 0.003 0.000 0.202 229 Q C 1.709 177.669 176.000 -0.068 0.000 0.963 229 Q CA 0.902 56.681 55.803 -0.040 0.000 0.866 229 Q CB -0.073 28.659 28.738 -0.010 0.000 0.931 229 Q HN 0.204 nan 8.270 nan 0.000 0.452 230 S N 0.489 116.078 115.700 -0.185 0.000 2.803 230 S HA -0.001 4.472 4.470 0.003 0.000 0.228 230 S C 1.270 175.843 174.600 -0.045 0.000 0.953 230 S CA -0.183 57.880 58.200 -0.227 0.000 0.983 230 S CB -0.267 62.566 63.200 -0.610 0.000 0.784 230 S HN 0.408 nan 8.310 nan 0.000 0.498 231 K N -0.277 120.126 120.400 0.006 0.000 2.211 231 K HA -0.187 4.135 4.320 0.003 0.000 0.204 231 K C 1.181 177.861 176.600 0.133 0.000 1.047 231 K CA 1.218 57.538 56.287 0.055 0.000 0.935 231 K CB -0.553 31.983 32.500 0.060 0.000 0.728 231 K HN 0.504 nan 8.250 nan 0.000 0.452 232 Y N 1.620 121.916 120.300 -0.005 0.000 2.493 232 Y HA 0.348 4.900 4.550 0.003 0.000 0.275 232 Y C -0.117 175.796 175.900 0.021 0.000 1.183 232 Y CA -1.170 56.936 58.100 0.009 0.000 1.258 232 Y CB 0.290 38.761 38.460 0.018 0.000 1.108 232 Y HN -0.072 nan 8.280 nan 0.000 0.521 233 I N 0.459 121.036 120.570 0.012 0.000 2.355 233 I HA 0.324 4.496 4.170 0.003 0.000 0.288 233 I C -0.064 175.992 176.117 -0.102 0.000 0.999 233 I CA -0.339 60.952 61.300 -0.014 0.000 1.163 233 I CB 1.615 39.707 38.000 0.153 0.000 1.316 233 I HN -0.153 nan 8.210 nan 0.000 0.454 234 T N 3.506 117.971 114.554 -0.149 0.000 2.982 234 T HA 0.545 4.897 4.350 0.003 0.000 0.321 234 T C 0.386 174.996 174.700 -0.151 0.000 1.229 234 T CA 0.313 62.314 62.100 -0.165 0.000 1.044 234 T CB 1.526 70.312 68.868 -0.137 0.000 1.184 234 T HN 0.963 nan 8.240 nan 0.000 0.477 235 G N 2.740 111.446 108.800 -0.157 0.000 2.148 235 G HA2 -0.173 3.789 3.960 0.003 0.000 0.254 235 G HA3 -0.173 3.789 3.960 0.003 0.000 0.254 235 G C -0.083 174.749 174.900 -0.113 0.000 0.981 235 G CA 0.145 45.172 45.100 -0.121 0.000 0.670 235 G HN 0.695 nan 8.290 nan 0.000 0.528 236 Q N 0.140 119.849 119.800 -0.153 0.000 2.226 236 Q HA 0.668 5.010 4.340 0.003 0.000 0.256 236 Q C -0.164 175.777 176.000 -0.098 0.000 0.962 236 Q CA -0.096 55.651 55.803 -0.093 0.000 0.887 236 Q CB 1.611 30.329 28.738 -0.033 0.000 1.282 236 Q HN 0.208 nan 8.270 nan 0.000 0.449 237 T N 1.933 116.482 114.554 -0.009 0.000 2.786 237 T HA 0.454 4.806 4.350 0.003 0.000 0.283 237 T C -0.765 173.998 174.700 0.105 0.000 0.992 237 T CA -0.520 61.598 62.100 0.030 0.000 0.954 237 T CB 0.716 69.590 68.868 0.010 0.000 0.934 237 T HN 0.258 nan 8.240 nan 0.000 0.440 238 L N 4.484 125.820 121.223 0.188 0.000 2.298 238 L HA 0.528 4.870 4.340 0.003 0.000 0.284 238 L C -0.654 176.284 176.870 0.113 0.000 1.013 238 L CA -0.637 54.316 54.840 0.188 0.000 0.824 238 L CB 0.809 43.049 42.059 0.301 0.000 1.221 238 L HN 0.412 nan 8.230 nan 0.000 0.418 239 N N 4.225 122.961 118.700 0.059 0.000 2.442 239 N HA 0.236 4.978 4.740 0.003 0.000 0.265 239 N C -0.876 174.644 175.510 0.016 0.000 1.138 239 N CA -0.126 52.940 53.050 0.027 0.000 0.956 239 N CB 1.504 39.993 38.487 0.003 0.000 1.067 239 N HN 0.356 nan 8.380 nan 0.000 0.474 240 V N 2.769 122.693 119.914 0.016 0.000 2.257 240 V HA 0.225 4.347 4.120 0.003 0.000 0.269 240 V C -0.044 176.051 176.094 0.001 0.000 1.040 240 V CA -0.503 61.801 62.300 0.007 0.000 0.813 240 V CB 0.574 32.408 31.823 0.018 0.000 1.065 240 V HN 0.734 nan 8.190 nan 0.000 0.457 241 D N 2.089 122.480 120.400 -0.014 0.000 2.583 241 D HA 0.145 4.787 4.640 0.003 0.000 0.282 241 D C 1.196 177.479 176.300 -0.029 0.000 1.485 241 D CA 0.373 54.352 54.000 -0.035 0.000 0.834 241 D CB 0.141 40.894 40.800 -0.079 0.000 1.258 241 D HN 0.674 nan 8.370 nan 0.000 0.470 242 G N 0.378 109.169 108.800 -0.016 0.000 2.187 242 G HA2 -0.018 3.944 3.960 0.003 0.000 0.261 242 G HA3 -0.018 3.944 3.960 0.003 0.000 0.261 242 G C 1.253 176.137 174.900 -0.027 0.000 1.000 242 G CA 0.845 45.934 45.100 -0.018 0.000 0.718 242 G HN 1.525 nan 8.290 nan 0.000 0.519 243 G N -1.401 107.381 108.800 -0.030 0.000 2.144 243 G HA2 -0.217 3.745 3.960 0.003 0.000 0.218 243 G HA3 -0.217 3.745 3.960 0.003 0.000 0.218 243 G C 0.982 175.863 174.900 -0.033 0.000 0.988 243 G CA 1.300 46.383 45.100 -0.028 0.000 0.659 243 G HN 1.317 nan 8.290 nan 0.000 0.522 244 M N -0.161 119.409 119.600 -0.050 0.000 2.117 244 M HA 0.172 4.654 4.480 0.003 0.000 0.262 244 M C 0.573 176.841 176.300 -0.053 0.000 1.065 244 M CA 1.799 57.062 55.300 -0.062 0.000 1.114 244 M CB 0.177 32.700 32.600 -0.128 0.000 1.361 244 M HN 0.115 nan 8.290 nan 0.000 0.408 245 V N 1.897 121.778 119.914 -0.055 0.000 2.350 245 V HA 0.387 4.509 4.120 0.003 0.000 0.285 245 V C -0.273 175.807 176.094 -0.023 0.000 1.014 245 V CA -0.389 61.889 62.300 -0.037 0.000 0.831 245 V CB 1.350 33.147 31.823 -0.043 0.000 1.000 245 V HN 0.367 nan 8.190 nan 0.000 0.433 246 M N 0.000 119.591 119.600 -0.015 0.000 2.572 246 M HA 0.000 4.482 4.480 0.003 0.000 0.227 246 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 246 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 246 M HN 0.000 nan 8.290 nan 0.000 0.411