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 3ag6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTKLITTVKE MQHIVKAAKR SGTTIGFIPT MGALHDGHLT MVRESVSTND DATA SEQUENCE ITIVSVFVNP LQFGPNEDFD AYPRQIDKDL ELVSEVGADI VFHPAVEDMY DATA SEQUENCE PGELGIDVKV GPLADVLEGA KRPGHFDGVV TVVNKLFNIV MPDYAYFGKK DATA SEQUENCE DAQQLAIVEQ MVKDFNHAVE IIGIDIVREA DGLAKSSRNV YLTEQERQEA DATA SEQUENCE VHLSKSLLLA QALYQDGERQ SKVIIDRVTE YLESHISERI EEVAVYSYPQ DATA SEQUENCE LVEQHEITGR IFISLAVKFS KARLIDNIII GAE 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 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 T N 3.064 117.620 114.554 0.003 0.000 2.869 2 T HA 0.456 4.803 4.350 -0.005 0.000 0.295 2 T C -0.116 174.594 174.700 0.015 0.000 0.987 2 T CA -0.279 61.827 62.100 0.010 0.000 1.109 2 T CB 1.069 69.941 68.868 0.008 0.000 0.932 2 T HN 0.219 nan 8.240 nan 0.000 0.518 3 K N 2.408 122.822 120.400 0.025 0.000 2.205 3 K HA 0.336 4.653 4.320 -0.005 0.000 0.279 3 K C -0.619 176.010 176.600 0.048 0.000 1.027 3 K CA -0.784 55.521 56.287 0.031 0.000 0.932 3 K CB 0.807 33.325 32.500 0.030 0.000 1.032 3 K HN 0.272 nan 8.250 nan 0.000 0.466 4 L N 5.753 127.006 121.223 0.049 0.000 2.262 4 L HA 0.309 4.646 4.340 -0.005 0.000 0.288 4 L C -0.985 175.946 176.870 0.102 0.000 1.035 4 L CA -0.481 54.402 54.840 0.071 0.000 0.820 4 L CB 0.584 42.669 42.059 0.044 0.000 1.204 4 L HN 0.565 nan 8.230 nan 0.000 0.424 5 I N 5.451 126.116 120.570 0.158 0.000 2.312 5 I HA 0.175 4.342 4.170 -0.005 0.000 0.290 5 I C 1.471 177.745 176.117 0.262 0.000 1.008 5 I CA -0.111 61.302 61.300 0.188 0.000 1.226 5 I CB 1.345 39.460 38.000 0.191 0.000 1.371 5 I HN 0.581 nan 8.210 nan 0.000 0.468 6 T N 0.438 115.097 114.554 0.175 0.000 3.060 6 T HA 0.084 4.431 4.350 -0.005 0.000 0.249 6 T C 0.726 175.491 174.700 0.110 0.000 1.079 6 T CA 0.006 62.180 62.100 0.123 0.000 1.013 6 T CB -0.133 68.783 68.868 0.079 0.000 0.975 6 T HN 0.626 nan 8.240 nan 0.000 0.518 7 T N -1.508 113.161 114.554 0.192 0.000 2.893 7 T HA 0.596 4.943 4.350 -0.005 0.000 0.291 7 T C 1.097 175.964 174.700 0.277 0.000 1.028 7 T CA -0.651 61.552 62.100 0.172 0.000 0.995 7 T CB 1.931 70.846 68.868 0.079 0.000 1.051 7 T HN -0.178 nan 8.240 nan 0.000 0.470 8 V N 1.910 121.964 119.914 0.233 0.000 2.287 8 V HA -0.139 3.978 4.120 -0.005 0.000 0.248 8 V C 2.919 179.018 176.094 0.007 0.000 1.053 8 V CA 1.693 64.079 62.300 0.144 0.000 1.027 8 V CB -0.723 31.146 31.823 0.077 0.000 0.646 8 V HN 0.911 nan 8.190 nan 0.000 0.447 9 K N 0.289 120.705 120.400 0.028 0.000 2.020 9 K HA -0.263 4.054 4.320 -0.005 0.000 0.212 9 K C 2.232 178.849 176.600 0.029 0.000 1.050 9 K CA 2.368 58.667 56.287 0.021 0.000 0.929 9 K CB -0.340 32.176 32.500 0.027 0.000 0.714 9 K HN 0.679 nan 8.250 nan 0.000 0.443 10 E N -0.247 119.967 120.200 0.024 0.000 2.072 10 E HA -0.194 4.153 4.350 -0.005 0.000 0.191 10 E C 2.074 178.666 176.600 -0.014 0.000 0.985 10 E CA 1.200 57.605 56.400 0.008 0.000 0.801 10 E CB -0.115 29.586 29.700 0.002 0.000 0.750 10 E HN 0.149 nan 8.360 nan 0.000 0.452 11 M N 0.855 120.401 119.600 -0.089 0.000 2.080 11 M HA -0.206 4.271 4.480 -0.005 0.000 0.260 11 M C 2.007 178.182 176.300 -0.208 0.000 1.068 11 M CA 1.781 56.926 55.300 -0.259 0.000 1.109 11 M CB -0.058 32.089 32.600 -0.754 0.000 1.342 11 M HN 0.095 nan 8.290 nan 0.000 0.405 12 Q N -1.435 118.268 119.800 -0.163 0.000 2.124 12 Q HA -0.232 4.105 4.340 -0.005 0.000 0.202 12 Q C 2.228 178.197 176.000 -0.051 0.000 0.977 12 Q CA 1.560 57.291 55.803 -0.119 0.000 0.850 12 Q CB -0.644 28.039 28.738 -0.092 0.000 0.901 12 Q HN 0.671 nan 8.270 nan 0.000 0.429 13 H N 1.190 120.207 119.070 -0.088 0.000 2.319 13 H HA -0.092 4.461 4.556 -0.005 0.000 0.299 13 H C 1.981 177.272 175.328 -0.062 0.000 1.092 13 H CA 1.470 57.481 56.048 -0.061 0.000 1.302 13 H CB -0.121 29.615 29.762 -0.044 0.000 1.373 13 H HN 0.202 nan 8.280 nan 0.000 0.497 14 I N -0.058 120.605 120.570 0.155 0.000 2.179 14 I HA -0.253 3.914 4.170 -0.005 0.000 0.242 14 I C 2.767 178.885 176.117 0.002 0.000 1.088 14 I CA 0.994 62.342 61.300 0.080 0.000 1.357 14 I CB -0.259 37.748 38.000 0.012 0.000 1.051 14 I HN 0.063 nan 8.210 nan 0.000 0.409 15 V N 0.899 120.781 119.914 -0.053 0.000 2.343 15 V HA -0.286 3.831 4.120 -0.005 0.000 0.247 15 V C 2.435 178.486 176.094 -0.071 0.000 1.051 15 V CA 1.814 64.067 62.300 -0.079 0.000 1.036 15 V CB -0.674 31.070 31.823 -0.131 0.000 0.654 15 V HN 0.385 nan 8.190 nan 0.000 0.451 16 K N 0.212 120.559 120.400 -0.088 0.000 2.032 16 K HA -0.163 4.154 4.320 -0.005 0.000 0.209 16 K C 2.314 178.863 176.600 -0.085 0.000 1.048 16 K CA 1.566 57.792 56.287 -0.102 0.000 0.927 16 K CB -0.446 31.960 32.500 -0.157 0.000 0.712 16 K HN 0.478 nan 8.250 nan 0.000 0.441 17 A N 1.451 124.226 122.820 -0.075 0.000 1.933 17 A HA -0.120 4.197 4.320 -0.005 0.000 0.218 17 A C 2.356 179.928 177.584 -0.020 0.000 1.175 17 A CA 1.830 53.845 52.037 -0.037 0.000 0.628 17 A CB -0.642 18.370 19.000 0.019 0.000 0.814 17 A HN 0.349 nan 8.150 nan 0.000 0.444 18 A N -0.263 122.546 122.820 -0.018 0.000 1.877 18 A HA -0.141 4.176 4.320 -0.005 0.000 0.216 18 A C 2.120 179.694 177.584 -0.017 0.000 1.186 18 A CA 1.763 53.793 52.037 -0.012 0.000 0.620 18 A CB -0.367 18.626 19.000 -0.013 0.000 0.822 18 A HN 0.346 nan 8.150 nan 0.000 0.443 19 K N -0.115 120.267 120.400 -0.030 0.000 2.032 19 K HA -0.122 4.195 4.320 -0.005 0.000 0.209 19 K C 2.084 178.669 176.600 -0.026 0.000 1.048 19 K CA 1.577 57.846 56.287 -0.030 0.000 0.927 19 K CB -0.432 32.042 32.500 -0.042 0.000 0.712 19 K HN 0.493 nan 8.250 nan 0.000 0.441 20 R N 0.862 121.344 120.500 -0.031 0.000 2.127 20 R HA -0.076 4.261 4.340 -0.005 0.000 0.238 20 R C 1.983 178.273 176.300 -0.016 0.000 1.134 20 R CA 1.598 57.682 56.100 -0.026 0.000 0.975 20 R CB -0.216 30.064 30.300 -0.033 0.000 0.865 20 R HN 0.232 nan 8.270 nan 0.000 0.447 21 S N -0.872 114.821 115.700 -0.012 0.000 2.660 21 S HA 0.177 4.644 4.470 -0.005 0.000 0.227 21 S C 1.106 175.705 174.600 -0.001 0.000 0.948 21 S CA 0.114 58.312 58.200 -0.004 0.000 0.948 21 S CB 0.770 63.969 63.200 -0.000 0.000 0.779 21 S HN 0.471 nan 8.310 nan 0.000 0.487 22 G N 1.093 109.891 108.800 -0.003 0.000 2.179 22 G HA2 -0.257 3.700 3.960 -0.005 0.000 0.257 22 G HA3 -0.257 3.700 3.960 -0.005 0.000 0.257 22 G C 0.074 174.979 174.900 0.009 0.000 1.010 22 G CA 0.324 45.425 45.100 0.002 0.000 0.736 22 G HN 0.618 nan 8.290 nan 0.000 0.513 23 T N 1.888 116.447 114.554 0.008 0.000 2.814 23 T HA 0.488 4.835 4.350 -0.005 0.000 0.297 23 T C 0.988 175.704 174.700 0.027 0.000 0.956 23 T CA 0.583 62.693 62.100 0.018 0.000 1.123 23 T CB 1.121 69.997 68.868 0.013 0.000 0.902 23 T HN 0.774 nan 8.240 nan 0.000 0.528 24 T N 1.598 116.181 114.554 0.048 0.000 2.897 24 T HA 0.653 5.000 4.350 -0.005 0.000 0.294 24 T C -0.070 174.684 174.700 0.091 0.000 1.004 24 T CA -0.808 61.339 62.100 0.078 0.000 1.106 24 T CB 0.296 69.236 68.868 0.121 0.000 0.949 24 T HN 0.463 nan 8.240 nan 0.000 0.520 25 I N 1.716 122.350 120.570 0.107 0.000 2.466 25 I HA 0.551 4.718 4.170 -0.005 0.000 0.289 25 I C 0.669 176.910 176.117 0.207 0.000 1.026 25 I CA -1.010 60.359 61.300 0.116 0.000 1.078 25 I CB 2.045 40.072 38.000 0.045 0.000 1.249 25 I HN 0.922 nan 8.210 nan 0.000 0.429 26 G N 5.120 114.071 108.800 0.251 0.000 2.371 26 G HA2 0.651 4.608 3.960 -0.005 0.000 0.326 26 G HA3 0.651 4.608 3.960 -0.005 0.000 0.326 26 G C -1.632 173.518 174.900 0.417 0.000 1.127 26 G CA -0.243 45.093 45.100 0.394 0.000 0.885 26 G HN 0.366 nan 8.290 nan 0.000 0.477 27 F N 2.069 122.186 119.950 0.277 0.000 2.561 27 F HA 0.699 5.223 4.527 -0.005 0.000 0.313 27 F C -1.498 174.442 175.800 0.233 0.000 1.126 27 F CA -1.968 56.149 58.000 0.195 0.000 0.918 27 F CB 1.998 41.079 39.000 0.136 0.000 1.199 27 F HN 0.247 nan 8.300 nan 0.000 0.444 28 I N 8.092 128.431 120.570 -0.385 0.000 2.495 28 I HA 0.350 4.517 4.170 -0.005 0.000 0.277 28 I C -2.474 173.156 176.117 -0.811 0.000 1.045 28 I CA -2.109 58.887 61.300 -0.507 0.000 1.135 28 I CB 1.447 39.326 38.000 -0.201 0.000 1.241 28 I HN 0.281 nan 8.210 nan 0.000 0.469 29 P HA 0.307 nan 4.420 nan 0.000 0.281 29 P C -0.408 176.711 177.300 -0.303 0.000 1.252 29 P CA -0.047 62.664 63.100 -0.648 0.000 0.778 29 P CB 1.398 32.803 31.700 -0.491 0.000 0.895 30 T N -0.436 114.039 114.554 -0.132 0.000 2.816 30 T HA 0.491 4.838 4.350 -0.005 0.000 0.299 30 T C 0.450 175.138 174.700 -0.020 0.000 1.230 30 T CA -0.845 61.183 62.100 -0.120 0.000 1.007 30 T CB 1.119 69.781 68.868 -0.342 0.000 1.289 30 T HN 0.212 nan 8.240 nan 0.000 0.508 31 M N 1.370 120.962 119.600 -0.014 0.000 2.560 31 M HA 0.380 4.856 4.480 -0.005 0.000 0.297 31 M C 1.139 177.487 176.300 0.081 0.000 1.201 31 M CA 0.204 55.516 55.300 0.020 0.000 0.973 31 M CB -0.176 32.381 32.600 -0.071 0.000 1.401 31 M HN 1.251 nan 8.290 nan 0.000 0.497 32 G N 1.228 110.007 108.800 -0.036 0.000 2.693 32 G HA2 -0.055 3.902 3.960 -0.005 0.000 0.226 32 G HA3 -0.055 3.902 3.960 -0.005 0.000 0.226 32 G C 0.131 175.014 174.900 -0.029 0.000 1.354 32 G CA -0.221 44.851 45.100 -0.046 0.000 0.873 32 G HN 1.067 nan 8.290 nan 0.000 0.562 33 A N -1.841 120.964 122.820 -0.026 0.000 2.519 33 A HA -0.016 4.301 4.320 -0.005 0.000 0.297 33 A C 0.768 178.349 177.584 -0.004 0.000 1.472 33 A CA 1.723 53.748 52.037 -0.021 0.000 0.739 33 A CB -2.007 16.965 19.000 -0.047 0.000 1.096 33 A HN 1.879 nan 8.150 nan 0.000 0.414 34 L N 2.622 123.802 121.223 -0.073 0.000 2.456 34 L HA 0.477 4.814 4.340 -0.005 0.000 0.272 34 L C 1.305 178.229 176.870 0.089 0.000 1.189 34 L CA -0.029 54.792 54.840 -0.030 0.000 0.846 34 L CB 0.368 42.352 42.059 -0.125 0.000 1.111 34 L HN 0.776 nan 8.230 nan 0.000 0.475 35 H N -0.438 118.818 119.070 0.309 0.000 2.906 35 H HA 0.218 4.771 4.556 -0.005 0.000 0.337 35 H C -0.278 175.059 175.328 0.015 0.000 1.257 35 H CA -0.852 55.232 56.048 0.060 0.000 1.192 35 H CB 1.326 31.064 29.762 -0.039 0.000 1.912 35 H HN 0.487 nan 8.280 nan 0.000 0.573 36 D N 0.136 120.651 120.400 0.191 0.000 2.265 36 D HA -0.062 4.575 4.640 -0.005 0.000 0.208 36 D C 2.132 178.493 176.300 0.102 0.000 0.977 36 D CA 1.523 55.580 54.000 0.095 0.000 0.871 36 D CB -0.519 40.305 40.800 0.039 0.000 0.925 36 D HN 0.705 nan 8.370 nan 0.000 0.485 37 G N -0.980 107.982 108.800 0.270 0.000 2.421 37 G HA2 -0.283 3.674 3.960 -0.005 0.000 0.216 37 G HA3 -0.283 3.674 3.960 -0.005 0.000 0.216 37 G C 1.328 176.215 174.900 -0.023 0.000 1.171 37 G CA 1.111 46.282 45.100 0.117 0.000 0.775 37 G HN 0.417 nan 8.290 nan 0.000 0.543 38 H N 0.176 119.213 119.070 -0.056 0.000 2.321 38 H HA 0.085 4.638 4.556 -0.005 0.000 0.300 38 H C 2.640 177.903 175.328 -0.108 0.000 1.087 38 H CA 1.035 56.991 56.048 -0.153 0.000 1.319 38 H CB -0.136 29.454 29.762 -0.286 0.000 1.379 38 H HN 0.196 nan 8.280 nan 0.000 0.501 39 L N 0.042 121.293 121.223 0.046 0.000 2.127 39 L HA -0.183 4.154 4.340 -0.005 0.000 0.211 39 L C 2.260 179.109 176.870 -0.035 0.000 1.089 39 L CA 1.213 56.050 54.840 -0.004 0.000 0.757 39 L CB -0.568 41.493 42.059 0.003 0.000 0.899 39 L HN 0.362 nan 8.230 nan 0.000 0.434 40 T N -0.284 114.255 114.554 -0.025 0.000 2.746 40 T HA -0.173 4.174 4.350 -0.005 0.000 0.267 40 T C 1.966 176.610 174.700 -0.093 0.000 1.039 40 T CA 1.371 63.445 62.100 -0.044 0.000 1.142 40 T CB -0.124 68.733 68.868 -0.020 0.000 0.866 40 T HN 0.252 nan 8.240 nan 0.000 0.444 41 M N 0.450 119.991 119.600 -0.098 0.000 2.175 41 M HA -0.055 4.422 4.480 -0.005 0.000 0.264 41 M C 2.434 178.511 176.300 -0.373 0.000 1.063 41 M CA 1.103 56.276 55.300 -0.211 0.000 1.119 41 M CB -0.471 32.071 32.600 -0.098 0.000 1.377 41 M HN 0.103 nan 8.290 nan 0.000 0.415 42 V N 0.449 120.233 119.914 -0.216 0.000 2.295 42 V HA -0.270 3.847 4.120 -0.005 0.000 0.246 42 V C 2.314 178.289 176.094 -0.197 0.000 1.049 42 V CA 1.799 63.982 62.300 -0.195 0.000 1.024 42 V CB -0.829 30.934 31.823 -0.101 0.000 0.648 42 V HN 0.442 nan 8.190 nan 0.000 0.447 43 R N 0.021 120.430 120.500 -0.152 0.000 2.083 43 R HA -0.244 4.092 4.340 -0.005 0.000 0.237 43 R C 2.378 178.583 176.300 -0.158 0.000 1.137 43 R CA 1.914 57.941 56.100 -0.122 0.000 0.951 43 R CB -0.425 29.825 30.300 -0.084 0.000 0.851 43 R HN 0.553 nan 8.270 nan 0.000 0.434 44 E N 0.801 120.869 120.200 -0.220 0.000 2.058 44 E HA -0.196 4.151 4.350 -0.005 0.000 0.194 44 E C 1.981 178.410 176.600 -0.285 0.000 0.997 44 E CA 1.973 58.234 56.400 -0.233 0.000 0.801 44 E CB -0.294 29.250 29.700 -0.259 0.000 0.746 44 E HN 0.135 nan 8.360 nan 0.000 0.450 45 S N -1.124 114.274 115.700 -0.502 0.000 2.368 45 S HA -0.112 4.355 4.470 -0.005 0.000 0.225 45 S C 1.990 176.523 174.600 -0.112 0.000 1.030 45 S CA 1.293 59.300 58.200 -0.321 0.000 0.999 45 S CB -0.392 62.591 63.200 -0.362 0.000 0.844 45 S HN 0.215 nan 8.310 nan 0.000 0.459 46 V N 2.345 122.191 119.914 -0.114 0.000 2.490 46 V HA -0.105 4.012 4.120 -0.005 0.000 0.250 46 V C 2.610 178.677 176.094 -0.045 0.000 1.061 46 V CA 1.908 64.173 62.300 -0.057 0.000 1.064 46 V CB -0.895 30.895 31.823 -0.055 0.000 0.670 46 V HN 0.784 nan 8.190 nan 0.000 0.461 47 S N -0.384 115.279 115.700 -0.062 0.000 2.562 47 S HA -0.088 4.379 4.470 -0.005 0.000 0.221 47 S C 1.725 176.300 174.600 -0.041 0.000 0.975 47 S CA 1.060 59.232 58.200 -0.046 0.000 0.918 47 S CB -0.097 63.073 63.200 -0.051 0.000 0.772 47 S HN 0.753 nan 8.310 nan 0.000 0.531 48 T N -1.281 113.245 114.554 -0.046 0.000 3.058 48 T HA 0.303 4.650 4.350 -0.005 0.000 0.247 48 T C 0.305 174.995 174.700 -0.017 0.000 0.987 48 T CA -0.278 61.791 62.100 -0.052 0.000 1.062 48 T CB -0.692 68.107 68.868 -0.114 0.000 1.048 48 T HN 0.375 nan 8.240 nan 0.000 0.468 49 N N 1.862 120.571 118.700 0.015 0.000 2.508 49 N HA 0.373 5.110 4.740 -0.005 0.000 0.285 49 N C 0.029 175.568 175.510 0.050 0.000 1.144 49 N CA -0.632 52.457 53.050 0.065 0.000 0.978 49 N CB 1.062 39.628 38.487 0.131 0.000 1.180 49 N HN 0.019 nan 8.380 nan 0.000 0.484 50 D N 0.313 120.747 120.400 0.056 0.000 2.117 50 D HA -0.054 4.583 4.640 -0.005 0.000 0.197 50 D C 0.650 176.973 176.300 0.037 0.000 0.987 50 D CA 1.416 55.440 54.000 0.039 0.000 0.829 50 D CB 0.010 40.833 40.800 0.038 0.000 0.961 50 D HN 0.558 nan 8.370 nan 0.000 0.460 51 I N -3.071 117.530 120.570 0.051 0.000 2.730 51 I HA 0.466 4.633 4.170 -0.005 0.000 0.298 51 I C -0.959 175.202 176.117 0.074 0.000 1.089 51 I CA -0.719 60.610 61.300 0.049 0.000 1.041 51 I CB 2.766 40.789 38.000 0.040 0.000 1.235 51 I HN -0.413 nan 8.210 nan 0.000 0.423 52 T N 5.933 120.528 114.554 0.069 0.000 2.812 52 T HA 0.632 4.979 4.350 -0.005 0.000 0.282 52 T C -0.389 174.379 174.700 0.114 0.000 0.990 52 T CA -0.294 61.863 62.100 0.095 0.000 0.960 52 T CB 1.346 70.241 68.868 0.045 0.000 0.948 52 T HN 0.408 nan 8.240 nan 0.000 0.438 53 I N 2.924 123.610 120.570 0.193 0.000 2.433 53 I HA 0.531 4.698 4.170 -0.005 0.000 0.292 53 I C -0.655 175.671 176.117 0.349 0.000 1.001 53 I CA -1.116 60.329 61.300 0.242 0.000 1.119 53 I CB 1.993 40.119 38.000 0.211 0.000 1.289 53 I HN 0.240 nan 8.210 nan 0.000 0.438 54 V N 4.906 124.972 119.914 0.252 0.000 2.378 54 V HA 0.312 4.429 4.120 -0.005 0.000 0.288 54 V C 0.133 176.386 176.094 0.266 0.000 1.016 54 V CA -0.543 61.860 62.300 0.171 0.000 0.840 54 V CB 1.764 33.614 31.823 0.045 0.000 0.994 54 V HN 0.868 nan 8.190 nan 0.000 0.431 55 S N 4.529 120.431 115.700 0.336 0.000 2.541 55 S HA 0.743 5.210 4.470 -0.005 0.000 0.283 55 S C -0.677 174.032 174.600 0.181 0.000 1.196 55 S CA -0.653 57.781 58.200 0.389 0.000 1.062 55 S CB 1.778 65.362 63.200 0.640 0.000 1.009 55 S HN 0.407 nan 8.310 nan 0.000 0.502 56 V N 4.315 124.335 119.914 0.176 0.000 2.349 56 V HA 0.617 4.734 4.120 -0.005 0.000 0.284 56 V C -1.321 174.945 176.094 0.287 0.000 1.014 56 V CA -0.490 61.908 62.300 0.164 0.000 0.826 56 V CB 0.470 32.363 31.823 0.116 0.000 1.009 56 V HN 0.884 nan 8.190 nan 0.000 0.431 57 F N 5.092 125.061 119.950 0.031 0.000 2.787 57 F HA 0.519 5.043 4.527 -0.005 0.000 0.340 57 F C -0.575 175.246 175.800 0.035 0.000 1.232 57 F CA -0.694 57.306 58.000 -0.001 0.000 1.051 57 F CB 1.648 40.624 39.000 -0.040 0.000 1.330 57 F HN 0.188 nan 8.300 nan 0.000 0.522 58 V N 5.394 125.040 119.914 -0.447 0.000 2.364 58 V HA 0.067 4.184 4.120 -0.005 0.000 0.252 58 V C 0.295 176.009 176.094 -0.634 0.000 1.075 58 V CA -0.341 61.703 62.300 -0.427 0.000 1.033 58 V CB 0.012 31.562 31.823 -0.456 0.000 1.116 58 V HN 0.660 nan 8.190 nan 0.000 0.488 59 N N 8.905 127.376 118.700 -0.381 0.000 2.416 59 N HA 0.126 4.863 4.740 -0.005 0.000 0.271 59 N C -0.795 174.766 175.510 0.084 0.000 1.245 59 N CA -1.721 51.201 53.050 -0.212 0.000 0.940 59 N CB 1.095 39.682 38.487 0.167 0.000 1.175 59 N HN 0.279 nan 8.380 nan 0.000 0.483 60 P HA -0.166 nan 4.420 nan 0.000 0.219 60 P C 1.286 178.502 177.300 -0.141 0.000 1.146 60 P CA 1.004 63.929 63.100 -0.292 0.000 0.808 60 P CB 0.324 31.751 31.700 -0.455 0.000 0.779 61 L N 0.027 121.205 121.223 -0.075 0.000 2.362 61 L HA -0.109 4.228 4.340 -0.005 0.000 0.219 61 L C 2.382 179.244 176.870 -0.014 0.000 1.134 61 L CA 1.267 56.051 54.840 -0.092 0.000 0.807 61 L CB -0.780 41.206 42.059 -0.121 0.000 0.927 61 L HN 0.174 nan 8.230 nan 0.000 0.447 62 Q N -1.327 118.515 119.800 0.070 0.000 2.204 62 Q HA 0.126 4.463 4.340 -0.005 0.000 0.209 62 Q C -0.472 175.545 176.000 0.027 0.000 0.861 62 Q CA -0.158 55.630 55.803 -0.025 0.000 0.971 62 Q CB 0.300 28.915 28.738 -0.206 0.000 1.095 62 Q HN 0.158 nan 8.270 nan 0.000 0.486 63 F N 0.502 120.451 119.950 -0.001 0.000 2.507 63 F HA 0.630 5.154 4.527 -0.005 0.000 0.325 63 F C 0.734 176.511 175.800 -0.038 0.000 1.116 63 F CA -0.841 57.174 58.000 0.026 0.000 0.930 63 F CB 1.876 40.922 39.000 0.077 0.000 1.146 63 F HN 0.051 nan 8.300 nan 0.000 0.447 64 G N 2.459 111.347 108.800 0.147 0.000 2.504 64 G HA2 0.423 4.380 3.960 -0.005 0.000 0.288 64 G HA3 0.423 4.380 3.960 -0.005 0.000 0.288 64 G C -2.096 172.853 174.900 0.081 0.000 1.182 64 G CA -1.475 43.667 45.100 0.069 0.000 0.894 64 G HN 0.426 nan 8.290 nan 0.000 0.521 65 P HA -0.098 nan 4.420 nan 0.000 0.219 65 P C 1.438 178.771 177.300 0.054 0.000 1.146 65 P CA 0.949 64.067 63.100 0.030 0.000 0.808 65 P CB 0.202 31.907 31.700 0.007 0.000 0.779 66 N N -0.996 117.737 118.700 0.055 0.000 2.398 66 N HA -0.019 4.718 4.740 -0.005 0.000 0.188 66 N C 0.471 176.029 175.510 0.079 0.000 1.122 66 N CA 0.349 53.431 53.050 0.053 0.000 0.866 66 N CB -0.014 38.493 38.487 0.034 0.000 0.970 66 N HN 0.252 nan 8.380 nan 0.000 0.462 67 E N 0.843 121.122 120.200 0.132 0.000 3.751 67 E HA 0.049 4.396 4.350 -0.005 0.000 0.281 67 E C -0.190 176.553 176.600 0.240 0.000 1.086 67 E CA -0.468 56.044 56.400 0.186 0.000 1.579 67 E CB 0.237 30.071 29.700 0.224 0.000 1.666 67 E HN 0.247 nan 8.360 nan 0.000 0.655 68 D N 0.278 120.898 120.400 0.367 0.000 2.491 68 D HA -0.013 4.624 4.640 -0.005 0.000 0.228 68 D C 0.858 177.382 176.300 0.373 0.000 1.183 68 D CA -0.224 53.976 54.000 0.334 0.000 0.827 68 D CB -0.341 40.677 40.800 0.364 0.000 0.989 68 D HN 0.254 nan 8.370 nan 0.000 0.494 69 F N 2.074 122.105 119.950 0.135 0.000 2.126 69 F HA -0.207 4.318 4.527 -0.005 0.000 0.299 69 F C 1.397 177.090 175.800 -0.178 0.000 1.096 69 F CA 1.639 59.414 58.000 -0.375 0.000 1.255 69 F CB 0.145 38.869 39.000 -0.459 0.000 0.997 69 F HN -0.125 nan 8.300 nan 0.000 0.479 70 D N -0.054 120.336 120.400 -0.017 0.000 2.224 70 D HA -0.036 4.601 4.640 -0.005 0.000 0.205 70 D C 2.113 178.365 176.300 -0.082 0.000 0.965 70 D CA 1.266 55.221 54.000 -0.075 0.000 0.852 70 D CB -0.334 40.484 40.800 0.029 0.000 0.947 70 D HN 0.388 nan 8.370 nan 0.000 0.494 71 A N -0.424 122.389 122.820 -0.010 0.000 2.195 71 A HA -0.008 4.309 4.320 -0.005 0.000 0.210 71 A C 0.554 178.234 177.584 0.161 0.000 1.165 71 A CA -0.362 51.694 52.037 0.032 0.000 0.806 71 A CB -0.457 18.497 19.000 -0.076 0.000 0.847 71 A HN 0.152 nan 8.150 nan 0.000 0.482 72 Y N 2.824 123.149 120.300 0.043 0.000 2.881 72 Y HA 0.090 4.637 4.550 -0.004 0.000 0.335 72 Y C -1.765 174.124 175.900 -0.017 0.000 1.263 72 Y CA -1.570 56.568 58.100 0.062 0.000 1.572 72 Y CB 0.319 38.719 38.460 -0.099 0.000 1.237 72 Y HN 0.226 nan 8.280 nan 0.000 0.568 73 P HA 0.013 nan 4.420 nan 0.000 0.263 73 P C -1.237 176.038 177.300 -0.043 0.000 1.195 73 P CA 0.441 63.431 63.100 -0.184 0.000 0.762 73 P CB 0.487 32.010 31.700 -0.295 0.000 0.799 74 R N 3.223 123.714 120.500 -0.016 0.000 2.451 74 R HA 0.295 4.632 4.340 -0.005 0.000 0.307 74 R C 0.063 176.359 176.300 -0.008 0.000 0.965 74 R CA -0.482 55.626 56.100 0.013 0.000 0.865 74 R CB 1.746 32.051 30.300 0.009 0.000 1.174 74 R HN 0.506 nan 8.270 nan 0.000 0.455 75 Q N 2.996 122.785 119.800 -0.018 0.000 3.712 75 Q HA 0.099 4.436 4.340 -0.005 0.000 0.242 75 Q C -0.113 175.847 176.000 -0.067 0.000 0.837 75 Q CA -0.277 55.505 55.803 -0.036 0.000 0.826 75 Q CB 0.561 29.277 28.738 -0.037 0.000 1.529 75 Q HN 0.546 nan 8.270 nan 0.000 0.405 76 I N 1.492 122.001 120.570 -0.101 0.000 2.208 76 I HA -0.270 3.897 4.170 -0.005 0.000 0.245 76 I C 1.043 177.076 176.117 -0.141 0.000 1.097 76 I CA 2.090 63.268 61.300 -0.203 0.000 1.363 76 I CB 0.136 37.891 38.000 -0.408 0.000 1.051 76 I HN 0.452 nan 8.210 nan 0.000 0.413 77 D N 0.230 120.577 120.400 -0.090 0.000 2.123 77 D HA -0.217 4.420 4.640 -0.005 0.000 0.196 77 D C 2.165 178.433 176.300 -0.053 0.000 0.992 77 D CA 1.115 55.078 54.000 -0.061 0.000 0.833 77 D CB -0.207 40.570 40.800 -0.039 0.000 0.954 77 D HN 0.169 nan 8.370 nan 0.000 0.455 78 K N 0.661 121.031 120.400 -0.051 0.000 2.057 78 K HA -0.116 4.201 4.320 -0.005 0.000 0.206 78 K C 1.311 177.882 176.600 -0.048 0.000 1.050 78 K CA 1.090 57.352 56.287 -0.041 0.000 0.935 78 K CB -0.243 32.236 32.500 -0.036 0.000 0.715 78 K HN 0.111 nan 8.250 nan 0.000 0.439 79 D N 1.133 121.493 120.400 -0.066 0.000 2.117 79 D HA -0.185 4.452 4.640 -0.005 0.000 0.197 79 D C 1.839 178.099 176.300 -0.067 0.000 0.987 79 D CA 0.454 54.408 54.000 -0.076 0.000 0.829 79 D CB -0.176 40.561 40.800 -0.105 0.000 0.961 79 D HN 0.074 nan 8.370 nan 0.000 0.460 80 L N 1.401 122.581 121.223 -0.072 0.000 2.042 80 L HA -0.154 4.183 4.340 -0.005 0.000 0.210 80 L C 2.153 179.001 176.870 -0.036 0.000 1.076 80 L CA 1.731 56.539 54.840 -0.053 0.000 0.749 80 L CB -0.812 41.214 42.059 -0.056 0.000 0.893 80 L HN 0.115 nan 8.230 nan 0.000 0.432 81 E N -0.325 119.854 120.200 -0.034 0.000 2.051 81 E HA -0.234 4.113 4.350 -0.005 0.000 0.192 81 E C 2.393 178.980 176.600 -0.023 0.000 0.991 81 E CA 1.270 57.656 56.400 -0.025 0.000 0.799 81 E CB -0.063 29.623 29.700 -0.023 0.000 0.748 81 E HN 0.533 nan 8.360 nan 0.000 0.449 82 L N 0.440 121.648 121.223 -0.025 0.000 2.042 82 L HA -0.183 4.154 4.340 -0.005 0.000 0.210 82 L C 2.635 179.491 176.870 -0.023 0.000 1.076 82 L CA 0.764 55.592 54.840 -0.021 0.000 0.749 82 L CB -0.384 41.663 42.059 -0.020 0.000 0.893 82 L HN 0.106 nan 8.230 nan 0.000 0.432 83 V N -0.944 118.953 119.914 -0.028 0.000 2.427 83 V HA -0.229 3.888 4.120 -0.005 0.000 0.248 83 V C 2.544 178.627 176.094 -0.019 0.000 1.051 83 V CA 1.863 64.147 62.300 -0.026 0.000 1.048 83 V CB 0.072 31.879 31.823 -0.027 0.000 0.666 83 V HN 0.388 nan 8.190 nan 0.000 0.456 84 S N -0.589 115.101 115.700 -0.016 0.000 2.382 84 S HA -0.218 4.249 4.470 -0.005 0.000 0.228 84 S C 2.007 176.599 174.600 -0.013 0.000 1.027 84 S CA 1.363 59.556 58.200 -0.012 0.000 0.991 84 S CB -0.317 62.876 63.200 -0.011 0.000 0.823 84 S HN 0.645 nan 8.310 nan 0.000 0.469 85 E N 1.420 121.612 120.200 -0.015 0.000 2.204 85 E HA -0.119 4.228 4.350 -0.005 0.000 0.195 85 E C 1.811 178.401 176.600 -0.016 0.000 0.990 85 E CA 1.324 57.716 56.400 -0.014 0.000 0.821 85 E CB 0.002 29.694 29.700 -0.014 0.000 0.750 85 E HN 0.533 nan 8.360 nan 0.000 0.477 86 V N -3.869 116.033 119.914 -0.020 0.000 3.650 86 V HA 0.396 4.513 4.120 -0.005 0.000 0.271 86 V C 1.284 177.363 176.094 -0.025 0.000 1.281 86 V CA 0.633 62.918 62.300 -0.025 0.000 1.120 86 V CB 0.256 32.059 31.823 -0.034 0.000 0.856 86 V HN 0.219 nan 8.190 nan 0.000 0.443 87 G N 0.084 108.873 108.800 -0.018 0.000 2.130 87 G HA2 0.000 3.957 3.960 -0.005 0.000 0.216 87 G HA3 0.000 3.957 3.960 -0.005 0.000 0.216 87 G C 0.281 175.176 174.900 -0.009 0.000 0.999 87 G CA 0.096 45.188 45.100 -0.013 0.000 0.686 87 G HN 1.526 nan 8.290 nan 0.000 0.515 88 A N -0.070 122.745 122.820 -0.008 0.000 2.462 88 A HA 0.561 4.878 4.320 -0.005 0.000 0.243 88 A C 1.206 178.800 177.584 0.016 0.000 1.076 88 A CA 0.734 52.773 52.037 0.004 0.000 0.773 88 A CB 0.349 19.352 19.000 0.004 0.000 1.010 88 A HN 0.268 nan 8.150 nan 0.000 0.493 89 D N 0.762 121.178 120.400 0.028 0.000 2.137 89 D HA 0.094 4.731 4.640 -0.005 0.000 0.202 89 D C 0.253 176.576 176.300 0.038 0.000 0.970 89 D CA 1.448 55.466 54.000 0.030 0.000 0.837 89 D CB 0.181 41.000 40.800 0.032 0.000 0.981 89 D HN 0.540 nan 8.370 nan 0.000 0.475 90 I N 0.483 121.087 120.570 0.057 0.000 2.802 90 I HA 0.194 4.361 4.170 -0.005 0.000 0.298 90 I C -1.035 175.148 176.117 0.110 0.000 1.176 90 I CA -0.815 60.531 61.300 0.077 0.000 1.025 90 I CB 3.446 41.492 38.000 0.076 0.000 1.243 90 I HN -0.376 nan 8.210 nan 0.000 0.424 91 V N 5.010 124.997 119.914 0.121 0.000 2.407 91 V HA 0.315 4.432 4.120 -0.005 0.000 0.291 91 V C -0.813 175.428 176.094 0.244 0.000 1.018 91 V CA -0.561 61.825 62.300 0.144 0.000 0.842 91 V CB 1.604 33.461 31.823 0.057 0.000 0.996 91 V HN 0.422 nan 8.190 nan 0.000 0.426 92 F N 5.456 125.476 119.950 0.117 0.000 2.404 92 F HA 0.537 5.061 4.527 -0.005 0.000 0.358 92 F C -0.052 175.859 175.800 0.184 0.000 1.120 92 F CA -0.736 57.334 58.000 0.117 0.000 1.144 92 F CB 0.546 39.603 39.000 0.096 0.000 1.133 92 F HN 0.624 nan 8.300 nan 0.000 0.495 93 H N 7.563 126.508 119.070 -0.207 0.000 2.348 93 H HA 0.430 4.983 4.556 -0.005 0.000 0.232 93 H C -2.757 172.378 175.328 -0.321 0.000 1.419 93 H CA -2.466 53.443 56.048 -0.232 0.000 1.416 93 H CB 0.354 30.086 29.762 -0.051 0.000 1.510 93 H HN 0.367 nan 8.280 nan 0.000 0.507 94 P HA 0.294 nan 4.420 nan 0.000 0.276 94 P C -0.360 176.740 177.300 -0.334 0.000 1.252 94 P CA -0.565 62.189 63.100 -0.576 0.000 0.802 94 P CB 1.486 32.663 31.700 -0.872 0.000 1.035 95 A N 1.631 124.337 122.820 -0.189 0.000 2.351 95 A HA 0.224 4.541 4.320 -0.005 0.000 0.257 95 A C 1.602 179.217 177.584 0.052 0.000 1.087 95 A CA -0.504 51.502 52.037 -0.053 0.000 0.798 95 A CB -0.169 18.813 19.000 -0.031 0.000 1.033 95 A HN 0.355 nan 8.150 nan 0.000 0.488 96 V N 1.138 121.176 119.914 0.207 0.000 2.407 96 V HA -0.208 3.909 4.120 -0.005 0.000 0.248 96 V C 2.419 178.652 176.094 0.232 0.000 1.055 96 V CA 2.442 64.959 62.300 0.361 0.000 1.049 96 V CB -0.822 31.184 31.823 0.305 0.000 0.662 96 V HN 1.079 nan 8.190 nan 0.000 0.455 97 E N -0.370 119.908 120.200 0.130 0.000 2.204 97 E HA -0.258 4.089 4.350 -0.005 0.000 0.194 97 E C 1.877 178.504 176.600 0.044 0.000 0.989 97 E CA 1.098 57.557 56.400 0.099 0.000 0.824 97 E CB -0.026 29.713 29.700 0.065 0.000 0.756 97 E HN 0.603 nan 8.360 nan 0.000 0.477 98 D N -0.153 120.241 120.400 -0.009 0.000 2.123 98 D HA -0.126 4.511 4.640 -0.005 0.000 0.200 98 D C 1.839 178.066 176.300 -0.123 0.000 0.976 98 D CA 0.927 54.896 54.000 -0.051 0.000 0.831 98 D CB 0.126 40.887 40.800 -0.064 0.000 0.974 98 D HN 0.150 nan 8.370 nan 0.000 0.469 99 M N -0.665 118.784 119.600 -0.251 0.000 2.200 99 M HA -0.091 4.386 4.480 -0.005 0.000 0.265 99 M C 0.346 176.312 176.300 -0.556 0.000 1.066 99 M CA 1.010 56.000 55.300 -0.516 0.000 1.127 99 M CB -0.483 31.572 32.600 -0.908 0.000 1.379 99 M HN 0.059 nan 8.290 nan 0.000 0.420 100 Y N 0.154 120.473 120.300 0.032 0.000 2.562 100 Y HA 0.253 4.800 4.550 -0.006 0.000 0.363 100 Y C -1.434 174.486 175.900 0.033 0.000 0.991 100 Y CA -1.850 56.277 58.100 0.046 0.000 1.121 100 Y CB -0.073 38.430 38.460 0.072 0.000 1.159 100 Y HN 0.143 nan 8.280 nan 0.000 0.651 101 P HA -0.116 nan 4.420 nan 0.000 0.221 101 P C 0.775 178.123 177.300 0.079 0.000 1.141 101 P CA 1.493 64.638 63.100 0.075 0.000 0.794 101 P CB 0.820 32.545 31.700 0.041 0.000 0.764 102 G N -1.003 107.856 108.800 0.099 0.000 2.570 102 G HA2 0.247 4.204 3.960 -0.005 0.000 0.310 102 G HA3 0.247 4.204 3.960 -0.005 0.000 0.310 102 G C -1.707 173.236 174.900 0.072 0.000 1.266 102 G CA -0.554 44.588 45.100 0.071 0.000 0.825 102 G HN 0.003 nan 8.290 nan 0.000 0.483 103 E N 0.126 120.353 120.200 0.044 0.000 2.344 103 E HA 0.401 4.748 4.350 -0.005 0.000 0.270 103 E C 0.344 176.971 176.600 0.045 0.000 1.021 103 E CA -0.246 56.173 56.400 0.030 0.000 0.887 103 E CB 0.481 30.191 29.700 0.016 0.000 0.997 103 E HN 0.361 nan 8.360 nan 0.000 0.429 104 L N 3.739 124.992 121.223 0.049 0.000 2.485 104 L HA 0.164 4.501 4.340 -0.005 0.000 0.275 104 L C 1.477 178.372 176.870 0.041 0.000 1.207 104 L CA 0.484 55.363 54.840 0.065 0.000 0.855 104 L CB 0.692 42.796 42.059 0.075 0.000 1.114 104 L HN 0.853 nan 8.230 nan 0.000 0.485 105 G N 4.114 112.937 108.800 0.039 0.000 3.020 105 G HA2 0.215 4.172 3.960 -0.005 0.000 0.217 105 G HA3 0.215 4.172 3.960 -0.005 0.000 0.217 105 G C 0.402 175.316 174.900 0.023 0.000 1.144 105 G CA 0.016 45.131 45.100 0.025 0.000 0.760 105 G HN 0.301 nan 8.290 nan 0.000 0.548 106 I N 1.283 121.872 120.570 0.031 0.000 2.545 106 I HA 0.425 4.592 4.170 -0.005 0.000 0.292 106 I C -1.490 174.654 176.117 0.045 0.000 1.040 106 I CA -1.070 60.247 61.300 0.029 0.000 1.068 106 I CB 2.041 40.052 38.000 0.019 0.000 1.251 106 I HN -0.099 nan 8.210 nan 0.000 0.424 107 D N 5.075 125.502 120.400 0.045 0.000 2.498 107 D HA 0.487 5.124 4.640 -0.005 0.000 0.247 107 D C -0.765 175.582 176.300 0.078 0.000 1.070 107 D CA -0.286 53.748 54.000 0.057 0.000 0.842 107 D CB 3.426 44.250 40.800 0.040 0.000 1.361 107 D HN 0.058 nan 8.370 nan 0.000 0.484 108 V N 2.427 122.402 119.914 0.102 0.000 2.417 108 V HA 0.386 4.503 4.120 -0.005 0.000 0.291 108 V C 0.010 176.165 176.094 0.101 0.000 1.024 108 V CA -0.575 61.809 62.300 0.140 0.000 0.861 108 V CB 1.733 33.680 31.823 0.206 0.000 0.985 108 V HN 0.334 nan 8.190 nan 0.000 0.436 109 K N 3.173 123.628 120.400 0.091 0.000 2.427 109 K HA 0.665 4.982 4.320 -0.005 0.000 0.252 109 K C -1.213 175.417 176.600 0.051 0.000 0.931 109 K CA -0.808 55.519 56.287 0.066 0.000 0.793 109 K CB 2.834 35.367 32.500 0.056 0.000 1.211 109 K HN 0.416 nan 8.250 nan 0.000 0.426 110 V N 2.140 122.081 119.914 0.045 0.000 2.686 110 V HA 0.182 4.299 4.120 -0.005 0.000 0.295 110 V C 1.084 177.188 176.094 0.017 0.000 1.055 110 V CA 0.014 62.322 62.300 0.014 0.000 1.050 110 V CB 1.215 33.049 31.823 0.019 0.000 0.984 110 V HN 1.013 nan 8.190 nan 0.000 0.482 111 G N 3.880 112.675 108.800 -0.007 0.000 2.928 111 G HA2 0.225 4.182 3.960 -0.005 0.000 0.163 111 G HA3 0.225 4.182 3.960 -0.005 0.000 0.163 111 G C -1.394 173.506 174.900 -0.000 0.000 1.573 111 G CA -0.186 44.915 45.100 0.002 0.000 1.084 111 G HN 0.606 nan 8.290 nan 0.000 0.569 112 P HA -0.099 nan 4.420 nan 0.000 0.217 112 P C 2.030 179.326 177.300 -0.007 0.000 1.151 112 P CA 0.944 64.047 63.100 0.005 0.000 0.849 112 P CB -0.027 31.675 31.700 0.003 0.000 0.787 113 L N -1.771 119.420 121.223 -0.052 0.000 2.261 113 L HA -0.143 4.194 4.340 -0.005 0.000 0.216 113 L C 2.025 178.827 176.870 -0.113 0.000 1.114 113 L CA 1.312 56.089 54.840 -0.105 0.000 0.777 113 L CB -0.782 41.165 42.059 -0.186 0.000 0.910 113 L HN -0.015 nan 8.230 nan 0.000 0.440 114 A N -1.739 121.055 122.820 -0.043 0.000 2.345 114 A HA 0.023 4.340 4.320 -0.005 0.000 0.225 114 A C 1.162 178.813 177.584 0.111 0.000 1.243 114 A CA 0.075 52.154 52.037 0.069 0.000 0.875 114 A CB -0.086 19.009 19.000 0.160 0.000 0.929 114 A HN 0.181 nan 8.150 nan 0.000 0.502 115 D N -0.114 120.327 120.400 0.068 0.000 2.340 115 D HA 0.122 4.759 4.640 -0.005 0.000 0.220 115 D C 0.784 177.134 176.300 0.084 0.000 1.039 115 D CA 0.946 54.992 54.000 0.076 0.000 0.866 115 D CB 0.589 41.428 40.800 0.065 0.000 0.913 115 D HN 0.412 nan 8.370 nan 0.000 0.523 116 V N -3.592 116.365 119.914 0.072 0.000 3.126 116 V HA 0.501 4.618 4.120 -0.005 0.000 0.314 116 V C 1.053 177.134 176.094 -0.021 0.000 1.138 116 V CA -1.140 61.184 62.300 0.040 0.000 1.034 116 V CB 2.145 34.006 31.823 0.063 0.000 1.075 116 V HN 0.001 nan 8.190 nan 0.000 0.442 117 L N -1.574 119.576 121.223 -0.122 0.000 5.704 117 L HA -0.282 4.055 4.340 -0.005 0.000 0.053 117 L C 2.241 179.129 176.870 0.030 0.000 2.571 117 L CA 1.785 56.554 54.840 -0.118 0.000 1.641 117 L CB -1.355 40.575 42.059 -0.215 0.000 2.792 117 L HN 0.858 nan 8.230 nan 0.000 0.961 118 E N 0.488 120.761 120.200 0.121 0.000 2.204 118 E HA -0.131 4.216 4.350 -0.005 0.000 0.195 118 E C 1.878 178.606 176.600 0.213 0.000 0.990 118 E CA 1.446 57.944 56.400 0.163 0.000 0.821 118 E CB -0.369 29.491 29.700 0.266 0.000 0.750 118 E HN 0.750 nan 8.360 nan 0.000 0.477 119 G N 0.971 110.005 108.800 0.391 0.000 2.408 119 G HA2 -0.143 3.814 3.960 -0.005 0.000 0.217 119 G HA3 -0.143 3.814 3.960 -0.005 0.000 0.217 119 G C 1.703 176.700 174.900 0.162 0.000 1.150 119 G CA 0.919 46.243 45.100 0.374 0.000 0.776 119 G HN 0.383 nan 8.290 nan 0.000 0.542 120 A N 0.711 123.596 122.820 0.108 0.000 1.930 120 A HA 0.144 4.461 4.320 -0.005 0.000 0.215 120 A C 2.255 179.863 177.584 0.041 0.000 1.176 120 A CA 1.558 53.636 52.037 0.067 0.000 0.632 120 A CB -0.185 18.850 19.000 0.058 0.000 0.819 120 A HN 0.339 nan 8.150 nan 0.000 0.445 121 K N -0.688 119.728 120.400 0.026 0.000 2.228 121 K HA 0.019 4.336 4.320 -0.005 0.000 0.202 121 K C 0.135 176.719 176.600 -0.026 0.000 1.051 121 K CA 0.700 56.986 56.287 -0.001 0.000 0.960 121 K CB 0.080 32.573 32.500 -0.012 0.000 0.743 121 K HN 0.295 nan 8.250 nan 0.000 0.458 122 R N 1.549 122.025 120.500 -0.040 0.000 2.651 122 R HA 0.191 4.528 4.340 -0.005 0.000 0.282 122 R C -2.697 173.593 176.300 -0.017 0.000 1.565 122 R CA -1.552 54.501 56.100 -0.079 0.000 1.661 122 R CB 0.947 31.102 30.300 -0.242 0.000 1.189 122 R HN 0.017 nan 8.270 nan 0.000 0.621 123 P HA -0.062 nan 4.420 nan 0.000 0.264 123 P C 0.795 178.113 177.300 0.029 0.000 1.193 123 P CA 1.168 64.290 63.100 0.036 0.000 0.763 123 P CB 1.190 32.908 31.700 0.030 0.000 0.810 124 G N 2.575 111.401 108.800 0.044 0.000 2.253 124 G HA2 -0.359 3.598 3.960 -0.005 0.000 0.251 124 G HA3 -0.359 3.598 3.960 -0.005 0.000 0.251 124 G C 1.056 175.953 174.900 -0.005 0.000 0.998 124 G CA 0.758 45.872 45.100 0.024 0.000 0.621 124 G HN 0.674 nan 8.290 nan 0.000 0.524 125 H N 0.053 119.035 119.070 -0.147 0.000 2.289 125 H HA 0.039 4.592 4.556 -0.005 0.000 0.296 125 H C 2.296 177.457 175.328 -0.279 0.000 1.091 125 H CA 2.506 58.377 56.048 -0.295 0.000 1.274 125 H CB -0.480 28.967 29.762 -0.525 0.000 1.364 125 H HN 0.503 nan 8.280 nan 0.000 0.490 126 F N 0.268 120.147 119.950 -0.118 0.000 2.407 126 F HA -0.095 4.428 4.527 -0.006 0.000 0.299 126 F C 2.080 177.807 175.800 -0.121 0.000 1.097 126 F CA 0.619 58.521 58.000 -0.165 0.000 1.422 126 F CB 0.108 39.086 39.000 -0.038 0.000 1.067 126 F HN 0.244 nan 8.300 nan 0.000 0.539 127 D N 0.053 120.497 120.400 0.073 0.000 2.117 127 D HA -0.119 4.518 4.640 -0.005 0.000 0.198 127 D C 2.485 178.796 176.300 0.018 0.000 0.982 127 D CA 1.408 55.439 54.000 0.051 0.000 0.828 127 D CB -0.894 39.932 40.800 0.043 0.000 0.967 127 D HN 0.317 nan 8.370 nan 0.000 0.464 128 G N 0.849 109.622 108.800 -0.045 0.000 2.418 128 G HA2 -0.188 3.769 3.960 -0.005 0.000 0.217 128 G HA3 -0.188 3.769 3.960 -0.005 0.000 0.217 128 G C 1.885 176.774 174.900 -0.019 0.000 1.158 128 G CA 0.684 45.759 45.100 -0.040 0.000 0.771 128 G HN 0.213 nan 8.290 nan 0.000 0.545 129 V N 1.249 121.094 119.914 -0.116 0.000 2.237 129 V HA -0.211 3.906 4.120 -0.005 0.000 0.245 129 V C 3.232 179.343 176.094 0.027 0.000 1.046 129 V CA 1.967 64.240 62.300 -0.045 0.000 1.007 129 V CB -0.631 31.169 31.823 -0.039 0.000 0.638 129 V HN 0.402 nan 8.190 nan 0.000 0.445 130 V N -2.065 117.863 119.914 0.023 0.000 2.407 130 V HA -0.243 3.874 4.120 -0.005 0.000 0.248 130 V C 2.206 178.333 176.094 0.054 0.000 1.055 130 V CA 2.561 64.857 62.300 -0.007 0.000 1.049 130 V CB -1.607 30.194 31.823 -0.037 0.000 0.662 130 V HN 0.548 nan 8.190 nan 0.000 0.455 131 T N 0.208 114.823 114.554 0.102 0.000 2.708 131 T HA -0.163 4.184 4.350 -0.005 0.000 0.266 131 T C 1.965 176.779 174.700 0.189 0.000 1.037 131 T CA 2.027 64.227 62.100 0.167 0.000 1.146 131 T CB -0.333 68.644 68.868 0.183 0.000 0.865 131 T HN 0.364 nan 8.240 nan 0.000 0.435 132 V N 1.028 121.063 119.914 0.203 0.000 2.453 132 V HA -0.078 4.039 4.120 -0.005 0.000 0.247 132 V C 2.442 178.604 176.094 0.113 0.000 1.048 132 V CA 1.222 63.652 62.300 0.217 0.000 1.049 132 V CB -0.299 31.728 31.823 0.340 0.000 0.672 132 V HN 0.328 nan 8.190 nan 0.000 0.457 133 V N 0.939 120.870 119.914 0.029 0.000 2.427 133 V HA -0.225 3.892 4.120 -0.005 0.000 0.248 133 V C 2.368 178.240 176.094 -0.369 0.000 1.051 133 V CA 2.371 64.560 62.300 -0.186 0.000 1.048 133 V CB -1.097 30.558 31.823 -0.280 0.000 0.666 133 V HN 0.734 nan 8.190 nan 0.000 0.456 134 N N 0.669 119.297 118.700 -0.119 0.000 2.069 134 N HA -0.215 4.522 4.740 -0.005 0.000 0.191 134 N C 1.772 177.369 175.510 0.144 0.000 1.031 134 N CA 1.850 54.965 53.050 0.109 0.000 0.852 134 N CB -0.199 38.493 38.487 0.341 0.000 1.018 134 N HN 0.453 nan 8.380 nan 0.000 0.423 135 K N -0.097 120.367 120.400 0.106 0.000 2.026 135 K HA -0.065 4.252 4.320 -0.005 0.000 0.208 135 K C 2.091 178.729 176.600 0.063 0.000 1.048 135 K CA 1.307 57.640 56.287 0.076 0.000 0.929 135 K CB -0.291 32.221 32.500 0.019 0.000 0.713 135 K HN 0.210 nan 8.250 nan 0.000 0.439 136 L N 0.009 121.279 121.223 0.079 0.000 2.083 136 L HA -0.164 4.173 4.340 -0.005 0.000 0.209 136 L C 2.320 179.240 176.870 0.083 0.000 1.083 136 L CA 1.344 56.244 54.840 0.100 0.000 0.752 136 L CB -0.444 41.809 42.059 0.322 0.000 0.899 136 L HN 0.209 nan 8.230 nan 0.000 0.433 137 F N 0.083 120.007 119.950 -0.044 0.000 2.171 137 F HA -0.209 4.314 4.527 -0.006 0.000 0.300 137 F C 2.309 178.042 175.800 -0.112 0.000 1.090 137 F CA 0.428 58.343 58.000 -0.143 0.000 1.293 137 F CB -0.148 38.640 39.000 -0.353 0.000 1.013 137 F HN 0.260 nan 8.300 nan 0.000 0.486 138 N N 0.577 119.382 118.700 0.175 0.000 2.354 138 N HA -0.034 4.703 4.740 -0.005 0.000 0.179 138 N C 1.742 177.242 175.510 -0.016 0.000 1.021 138 N CA 0.796 53.910 53.050 0.107 0.000 0.887 138 N CB -0.094 38.473 38.487 0.133 0.000 0.974 138 N HN 0.318 nan 8.380 nan 0.000 0.437 139 I N -0.031 120.495 120.570 -0.073 0.000 2.277 139 I HA -0.124 4.043 4.170 -0.005 0.000 0.243 139 I C 1.716 177.671 176.117 -0.269 0.000 1.094 139 I CA 0.775 61.967 61.300 -0.179 0.000 1.393 139 I CB 0.048 37.910 38.000 -0.230 0.000 1.078 139 I HN -0.125 nan 8.210 nan 0.000 0.417 140 V N -0.226 119.482 119.914 -0.342 0.000 3.052 140 V HA -0.007 4.110 4.120 -0.005 0.000 0.254 140 V C 1.225 177.162 176.094 -0.262 0.000 1.100 140 V CA 0.307 62.358 62.300 -0.415 0.000 1.112 140 V CB -0.461 30.870 31.823 -0.820 0.000 0.738 140 V HN 0.481 nan 8.190 nan 0.000 0.469 141 M N 0.123 119.612 119.600 -0.185 0.000 2.175 141 M HA -0.136 4.341 4.480 -0.005 0.000 0.192 141 M C -2.089 174.128 176.300 -0.139 0.000 0.473 141 M CA 0.100 55.324 55.300 -0.126 0.000 0.414 141 M CB -1.603 30.942 32.600 -0.091 0.000 1.069 141 M HN 0.243 nan 8.290 nan 0.000 0.933 142 P HA 0.076 nan 4.420 nan 0.000 0.274 142 P C -0.194 177.014 177.300 -0.154 0.000 1.237 142 P CA 0.037 63.072 63.100 -0.108 0.000 0.793 142 P CB 0.833 32.515 31.700 -0.031 0.000 0.977 143 D N -0.294 120.047 120.400 -0.099 0.000 2.262 143 D HA 0.022 4.659 4.640 -0.005 0.000 0.212 143 D C -0.044 175.959 176.300 -0.495 0.000 0.964 143 D CA 1.493 55.334 54.000 -0.265 0.000 0.875 143 D CB 0.153 40.852 40.800 -0.168 0.000 0.996 143 D HN 0.423 nan 8.370 nan 0.000 0.497 144 Y N -0.048 120.198 120.300 -0.091 0.000 2.406 144 Y HA 0.543 5.090 4.550 -0.004 0.000 0.340 144 Y C -0.300 175.471 175.900 -0.215 0.000 0.975 144 Y CA -1.105 56.873 58.100 -0.203 0.000 1.056 144 Y CB 2.212 40.530 38.460 -0.237 0.000 1.210 144 Y HN -0.220 nan 8.280 nan 0.000 0.448 145 A N 3.063 125.807 122.820 -0.127 0.000 2.330 145 A HA 0.763 5.080 4.320 -0.005 0.000 0.313 145 A C -1.905 175.650 177.584 -0.049 0.000 1.124 145 A CA -0.679 51.393 52.037 0.057 0.000 0.774 145 A CB 0.356 19.531 19.000 0.291 0.000 1.198 145 A HN 0.705 nan 8.150 nan 0.000 0.465 146 Y N 1.142 121.476 120.300 0.056 0.000 2.330 146 Y HA 0.661 5.208 4.550 -0.004 0.000 0.336 146 Y C -0.485 175.285 175.900 -0.216 0.000 1.036 146 Y CA -0.122 57.996 58.100 0.031 0.000 1.125 146 Y CB 1.338 39.779 38.460 -0.032 0.000 1.194 146 Y HN 0.581 nan 8.280 nan 0.000 0.469 147 F N 0.238 120.292 119.950 0.172 0.000 2.613 147 F HA 0.697 5.221 4.527 -0.005 0.000 0.314 147 F C 0.449 176.319 175.800 0.117 0.000 1.075 147 F CA -1.387 56.690 58.000 0.129 0.000 0.945 147 F CB 2.003 41.067 39.000 0.106 0.000 1.310 147 F HN 0.521 nan 8.300 nan 0.000 0.467 148 G N 0.840 109.801 108.800 0.268 0.000 2.367 148 G HA2 0.373 4.330 3.960 -0.005 0.000 0.314 148 G HA3 0.373 4.330 3.960 -0.005 0.000 0.314 148 G C 0.074 175.066 174.900 0.153 0.000 1.130 148 G CA -0.637 44.566 45.100 0.171 0.000 0.864 148 G HN 0.707 nan 8.290 nan 0.000 0.486 149 K N 0.685 121.139 120.400 0.090 0.000 2.504 149 K HA -0.058 4.259 4.320 -0.005 0.000 0.195 149 K C 2.135 178.754 176.600 0.032 0.000 1.036 149 K CA 0.533 56.840 56.287 0.035 0.000 0.984 149 K CB 0.219 32.705 32.500 -0.023 0.000 0.788 149 K HN 0.472 nan 8.250 nan 0.000 0.488 150 K N 1.857 122.292 120.400 0.059 0.000 2.074 150 K HA -0.146 4.171 4.320 -0.005 0.000 0.209 150 K C 0.204 176.864 176.600 0.100 0.000 1.048 150 K CA 1.517 57.842 56.287 0.062 0.000 0.926 150 K CB 0.152 32.686 32.500 0.057 0.000 0.713 150 K HN -0.001 nan 8.250 nan 0.000 0.444 151 D N 0.356 120.836 120.400 0.134 0.000 2.781 151 D HA 0.154 4.791 4.640 -0.005 0.000 0.254 151 D C 0.282 176.672 176.300 0.151 0.000 1.213 151 D CA 0.298 54.407 54.000 0.181 0.000 0.994 151 D CB 1.111 42.051 40.800 0.234 0.000 1.019 151 D HN 0.336 nan 8.370 nan 0.000 0.514 152 A N 1.446 124.324 122.820 0.097 0.000 1.908 152 A HA -0.264 4.053 4.320 -0.005 0.000 0.218 152 A C 2.071 179.686 177.584 0.051 0.000 1.181 152 A CA 1.363 53.397 52.037 -0.006 0.000 0.627 152 A CB -0.261 18.573 19.000 -0.276 0.000 0.818 152 A HN 0.404 nan 8.150 nan 0.000 0.445 153 Q N -0.729 119.106 119.800 0.059 0.000 2.119 153 Q HA -0.248 4.089 4.340 -0.005 0.000 0.201 153 Q C 2.269 178.136 176.000 -0.222 0.000 0.972 153 Q CA 1.721 57.479 55.803 -0.076 0.000 0.847 153 Q CB -0.193 28.559 28.738 0.023 0.000 0.903 153 Q HN 0.827 nan 8.270 nan 0.000 0.433 154 Q N -0.007 119.795 119.800 0.003 0.000 2.050 154 Q HA -0.217 4.120 4.340 -0.005 0.000 0.202 154 Q C 2.117 178.061 176.000 -0.093 0.000 0.980 154 Q CA 1.529 57.366 55.803 0.056 0.000 0.840 154 Q CB -0.208 28.728 28.738 0.330 0.000 0.898 154 Q HN 0.454 nan 8.270 nan 0.000 0.424 155 L N 0.794 121.993 121.223 -0.040 0.000 2.012 155 L HA -0.140 4.197 4.340 -0.005 0.000 0.210 155 L C 2.284 179.049 176.870 -0.175 0.000 1.073 155 L CA 2.395 57.172 54.840 -0.105 0.000 0.748 155 L CB -0.983 41.095 42.059 0.032 0.000 0.891 155 L HN 0.306 nan 8.230 nan 0.000 0.431 156 A N -0.511 122.200 122.820 -0.181 0.000 1.933 156 A HA -0.171 4.146 4.320 -0.005 0.000 0.218 156 A C 2.283 179.695 177.584 -0.286 0.000 1.175 156 A CA 2.067 53.930 52.037 -0.290 0.000 0.628 156 A CB -0.854 17.870 19.000 -0.460 0.000 0.814 156 A HN 0.536 nan 8.150 nan 0.000 0.444 157 I N -0.673 119.707 120.570 -0.317 0.000 2.315 157 I HA -0.174 3.993 4.170 -0.005 0.000 0.248 157 I C 2.284 178.241 176.117 -0.267 0.000 1.117 157 I CA 0.830 61.943 61.300 -0.313 0.000 1.404 157 I CB -0.199 37.550 38.000 -0.419 0.000 1.071 157 I HN 0.143 nan 8.210 nan 0.000 0.419 158 V N 0.636 120.376 119.914 -0.290 0.000 2.358 158 V HA -0.227 3.890 4.120 -0.005 0.000 0.246 158 V C 2.459 178.412 176.094 -0.235 0.000 1.047 158 V CA 1.675 63.780 62.300 -0.325 0.000 1.035 158 V CB -0.579 30.875 31.823 -0.616 0.000 0.658 158 V HN 0.401 nan 8.190 nan 0.000 0.452 159 E N -0.192 119.875 120.200 -0.222 0.000 2.077 159 E HA -0.287 4.060 4.350 -0.005 0.000 0.193 159 E C 2.229 178.751 176.600 -0.130 0.000 0.989 159 E CA 1.492 57.804 56.400 -0.146 0.000 0.800 159 E CB -0.152 29.463 29.700 -0.141 0.000 0.746 159 E HN 0.572 nan 8.360 nan 0.000 0.452 160 Q N 0.549 120.248 119.800 -0.169 0.000 2.124 160 Q HA -0.103 4.234 4.340 -0.005 0.000 0.202 160 Q C 1.974 177.864 176.000 -0.184 0.000 0.977 160 Q CA 1.199 56.906 55.803 -0.160 0.000 0.850 160 Q CB -0.232 28.399 28.738 -0.178 0.000 0.901 160 Q HN 0.163 nan 8.270 nan 0.000 0.429 161 M N -0.701 118.754 119.600 -0.241 0.000 2.175 161 M HA -0.106 4.371 4.480 -0.005 0.000 0.264 161 M C 1.699 177.870 176.300 -0.215 0.000 1.063 161 M CA 1.158 56.218 55.300 -0.400 0.000 1.119 161 M CB -0.243 32.109 32.600 -0.412 0.000 1.377 161 M HN 0.193 nan 8.290 nan 0.000 0.415 162 V N 1.030 120.936 119.914 -0.014 0.000 2.407 162 V HA -0.283 3.834 4.120 -0.005 0.000 0.248 162 V C 2.524 178.672 176.094 0.090 0.000 1.055 162 V CA 2.002 64.398 62.300 0.161 0.000 1.049 162 V CB -0.872 31.027 31.823 0.127 0.000 0.662 162 V HN 0.520 nan 8.190 nan 0.000 0.455 163 K N -0.002 120.400 120.400 0.004 0.000 2.007 163 K HA -0.202 4.115 4.320 -0.005 0.000 0.206 163 K C 1.854 178.468 176.600 0.024 0.000 1.047 163 K CA 1.922 58.211 56.287 0.002 0.000 0.937 163 K CB -0.303 32.179 32.500 -0.030 0.000 0.718 163 K HN 0.385 nan 8.250 nan 0.000 0.438 164 D N 0.193 120.590 120.400 -0.006 0.000 2.144 164 D HA -0.145 4.492 4.640 -0.005 0.000 0.199 164 D C 1.563 178.034 176.300 0.286 0.000 0.984 164 D CA 1.152 55.196 54.000 0.073 0.000 0.834 164 D CB -0.161 40.640 40.800 0.001 0.000 0.955 164 D HN 0.336 nan 8.370 nan 0.000 0.465 165 F N -0.354 119.577 119.950 -0.031 0.000 2.765 165 F HA 0.080 4.606 4.527 -0.002 0.000 0.302 165 F C 0.194 175.888 175.800 -0.178 0.000 1.111 165 F CA -0.493 57.433 58.000 -0.124 0.000 1.359 165 F CB -0.121 38.757 39.000 -0.203 0.000 1.097 165 F HN -0.161 nan 8.300 nan 0.000 0.577 166 N N 0.180 118.939 118.700 0.098 0.000 2.735 166 N HA -0.220 4.517 4.740 -0.005 0.000 0.248 166 N C -0.462 175.069 175.510 0.034 0.000 1.083 166 N CA 0.105 53.179 53.050 0.040 0.000 0.703 166 N CB -1.627 36.864 38.487 0.006 0.000 1.005 166 N HN 0.264 nan 8.380 nan 0.000 0.550 167 H N 0.503 119.647 119.070 0.122 0.000 2.886 167 H HA 0.258 4.812 4.556 -0.003 0.000 0.329 167 H C 0.818 176.144 175.328 -0.003 0.000 1.044 167 H CA 0.655 56.760 56.048 0.094 0.000 1.456 167 H CB 0.658 30.526 29.762 0.178 0.000 1.464 167 H HN 0.382 nan 8.280 nan 0.000 0.573 168 A N 5.430 128.308 122.820 0.096 0.000 3.074 168 A HA 0.328 4.645 4.320 -0.005 0.000 0.251 168 A C -0.021 177.501 177.584 -0.105 0.000 1.695 168 A CA -0.317 51.710 52.037 -0.017 0.000 1.343 168 A CB -0.583 18.399 19.000 -0.031 0.000 1.078 168 A HN 0.310 nan 8.150 nan 0.000 0.644 169 V N 0.325 120.161 119.914 -0.129 0.000 2.656 169 V HA 0.314 4.431 4.120 -0.005 0.000 0.307 169 V C -0.148 175.808 176.094 -0.230 0.000 1.051 169 V CA -0.752 61.380 62.300 -0.279 0.000 0.893 169 V CB 1.973 33.477 31.823 -0.531 0.000 0.999 169 V HN 0.730 nan 8.190 nan 0.000 0.426 170 E N 4.333 124.353 120.200 -0.300 0.000 2.146 170 E HA 0.409 4.756 4.350 -0.005 0.000 0.282 170 E C -0.989 175.547 176.600 -0.106 0.000 0.989 170 E CA -0.693 55.587 56.400 -0.199 0.000 0.799 170 E CB 0.999 30.534 29.700 -0.277 0.000 1.088 170 E HN 0.477 nan 8.360 nan 0.000 0.397 171 I N 5.633 126.179 120.570 -0.039 0.000 2.371 171 I HA 0.168 4.335 4.170 -0.005 0.000 0.290 171 I C -0.020 176.114 176.117 0.029 0.000 1.028 171 I CA -0.530 60.783 61.300 0.021 0.000 1.345 171 I CB 0.684 38.688 38.000 0.007 0.000 1.407 171 I HN 0.567 nan 8.210 nan 0.000 0.501 172 I N 5.826 126.401 120.570 0.009 0.000 2.354 172 I HA 0.333 4.500 4.170 -0.005 0.000 0.286 172 I C 0.699 176.911 176.117 0.158 0.000 1.007 172 I CA -0.344 60.971 61.300 0.025 0.000 1.167 172 I CB 1.158 39.071 38.000 -0.146 0.000 1.320 172 I HN 0.530 nan 8.210 nan 0.000 0.458 173 G N 7.352 116.239 108.800 0.146 0.000 2.332 173 G HA2 0.649 4.606 3.960 -0.005 0.000 0.310 173 G HA3 0.649 4.606 3.960 -0.005 0.000 0.310 173 G C -0.283 174.702 174.900 0.141 0.000 1.123 173 G CA -0.420 44.779 45.100 0.165 0.000 0.873 173 G HN 0.646 nan 8.290 nan 0.000 0.460 174 I N -0.464 120.195 120.570 0.148 0.000 2.607 174 I HA 0.514 4.681 4.170 -0.005 0.000 0.305 174 I C -0.590 175.564 176.117 0.062 0.000 0.995 174 I CA -1.175 60.187 61.300 0.103 0.000 1.148 174 I CB 1.838 39.900 38.000 0.103 0.000 1.323 174 I HN 0.190 nan 8.210 nan 0.000 0.461 175 D N 4.218 124.639 120.400 0.035 0.000 2.361 175 D HA 0.277 4.914 4.640 -0.005 0.000 0.239 175 D C 0.199 176.504 176.300 0.008 0.000 1.200 175 D CA 0.250 54.257 54.000 0.011 0.000 0.915 175 D CB 1.261 42.061 40.800 0.000 0.000 1.170 175 D HN 0.450 nan 8.370 nan 0.000 0.444 176 I N 1.359 121.925 120.570 -0.005 0.000 2.587 176 I HA -0.074 4.093 4.170 -0.005 0.000 0.284 176 I C 0.236 176.337 176.117 -0.026 0.000 1.134 176 I CA -0.099 61.193 61.300 -0.013 0.000 1.410 176 I CB 0.444 38.431 38.000 -0.021 0.000 1.392 176 I HN -0.113 nan 8.210 nan 0.000 0.545 177 V N 8.032 127.926 119.914 -0.034 0.000 2.465 177 V HA 0.362 4.479 4.120 -0.005 0.000 0.279 177 V C 0.380 176.427 176.094 -0.078 0.000 1.045 177 V CA -0.423 61.851 62.300 -0.044 0.000 0.938 177 V CB 1.094 32.898 31.823 -0.031 0.000 0.986 177 V HN 0.706 nan 8.190 nan 0.000 0.467 178 R N 2.666 123.123 120.500 -0.071 0.000 2.854 178 R HA 0.542 4.879 4.340 -0.005 0.000 0.271 178 R C -0.596 175.654 176.300 -0.082 0.000 0.996 178 R CA -0.996 55.053 56.100 -0.085 0.000 0.961 178 R CB 1.699 31.959 30.300 -0.066 0.000 1.182 178 R HN 0.586 nan 8.270 nan 0.000 0.479 179 E N 0.550 120.694 120.200 -0.093 0.000 2.391 179 E HA 0.048 4.395 4.350 -0.005 0.000 0.255 179 E C 0.924 177.487 176.600 -0.062 0.000 1.187 179 E CA 0.156 56.507 56.400 -0.081 0.000 0.941 179 E CB 0.670 30.316 29.700 -0.090 0.000 1.010 179 E HN 0.754 nan 8.360 nan 0.000 0.458 180 A N 1.659 124.448 122.820 -0.051 0.000 1.948 180 A HA -0.239 4.078 4.320 -0.005 0.000 0.220 180 A C 1.397 178.955 177.584 -0.043 0.000 1.177 180 A CA 2.291 54.303 52.037 -0.041 0.000 0.636 180 A CB -0.535 18.444 19.000 -0.034 0.000 0.815 180 A HN 0.619 nan 8.150 nan 0.000 0.449 181 D N -2.766 117.603 120.400 -0.050 0.000 2.355 181 D HA 0.276 4.913 4.640 -0.005 0.000 0.218 181 D C 1.217 177.480 176.300 -0.061 0.000 1.004 181 D CA 1.239 55.207 54.000 -0.054 0.000 0.880 181 D CB -0.331 40.433 40.800 -0.061 0.000 0.911 181 D HN 0.825 nan 8.370 nan 0.000 0.528 182 G N -0.152 108.611 108.800 -0.061 0.000 2.284 182 G HA2 -0.218 3.739 3.960 -0.005 0.000 0.201 182 G HA3 -0.218 3.739 3.960 -0.005 0.000 0.201 182 G C -0.029 174.831 174.900 -0.066 0.000 0.998 182 G CA -0.128 44.936 45.100 -0.061 0.000 0.651 182 G HN 0.428 nan 8.290 nan 0.000 0.489 183 L N 2.630 123.807 121.223 -0.076 0.000 2.559 183 L HA 0.637 4.974 4.340 -0.005 0.000 0.274 183 L C 1.030 177.840 176.870 -0.100 0.000 1.205 183 L CA 0.373 55.163 54.840 -0.083 0.000 0.907 183 L CB 0.270 42.270 42.059 -0.098 0.000 1.153 183 L HN 1.012 nan 8.230 nan 0.000 0.490 184 A N 5.851 128.616 122.820 -0.091 0.000 2.520 184 A HA 0.163 4.480 4.320 -0.005 0.000 0.245 184 A C 0.398 177.869 177.584 -0.188 0.000 1.072 184 A CA -0.240 51.730 52.037 -0.112 0.000 0.761 184 A CB -0.227 18.729 19.000 -0.073 0.000 1.004 184 A HN 0.788 nan 8.150 nan 0.000 0.499 185 K N 1.232 121.468 120.400 -0.272 0.000 2.401 185 K HA 0.361 4.678 4.320 -0.005 0.000 0.278 185 K C 0.020 176.224 176.600 -0.661 0.000 1.018 185 K CA 0.410 56.384 56.287 -0.522 0.000 0.981 185 K CB 0.597 32.695 32.500 -0.671 0.000 0.933 185 K HN 0.669 nan 8.250 nan 0.000 0.477 186 S N 0.718 116.040 115.700 -0.631 0.000 2.542 186 S HA 0.125 4.592 4.470 -0.005 0.000 0.276 186 S C 0.307 174.844 174.600 -0.105 0.000 1.148 186 S CA -0.766 57.278 58.200 -0.260 0.000 0.886 186 S CB 1.507 64.629 63.200 -0.130 0.000 1.109 186 S HN 0.516 nan 8.310 nan 0.000 0.458 187 S N 2.586 118.360 115.700 0.124 0.000 2.447 187 S HA -0.014 4.453 4.470 -0.005 0.000 0.233 187 S C 1.623 176.006 174.600 -0.363 0.000 1.006 187 S CA 0.725 58.909 58.200 -0.027 0.000 0.957 187 S CB -0.193 63.003 63.200 -0.006 0.000 0.773 187 S HN 0.665 nan 8.310 nan 0.000 0.507 188 R N 1.362 121.639 120.500 -0.372 0.000 2.307 188 R HA 0.160 4.497 4.340 -0.005 0.000 0.199 188 R C 1.192 177.195 176.300 -0.495 0.000 1.000 188 R CA 0.228 55.933 56.100 -0.659 0.000 1.023 188 R CB -0.174 29.935 30.300 -0.318 0.000 0.908 188 R HN 0.288 nan 8.270 nan 0.000 0.473 189 N N 0.590 119.103 118.700 -0.313 0.000 2.364 189 N HA -0.126 4.611 4.740 -0.005 0.000 0.183 189 N C 1.596 176.983 175.510 -0.205 0.000 1.022 189 N CA 0.642 53.547 53.050 -0.242 0.000 0.883 189 N CB -0.074 38.287 38.487 -0.211 0.000 0.965 189 N HN 0.039 nan 8.380 nan 0.000 0.438 190 V N 0.395 120.159 119.914 -0.250 0.000 3.026 190 V HA -0.169 3.948 4.120 -0.005 0.000 0.265 190 V C 1.202 177.288 176.094 -0.014 0.000 1.121 190 V CA 1.245 63.455 62.300 -0.151 0.000 1.142 190 V CB -0.636 31.081 31.823 -0.177 0.000 0.730 190 V HN 0.365 nan 8.190 nan 0.000 0.503 191 Y N -0.601 119.637 120.300 -0.104 0.000 2.519 191 Y HA 0.186 4.732 4.550 -0.005 0.000 0.287 191 Y C 1.152 177.003 175.900 -0.083 0.000 1.128 191 Y CA -0.652 57.401 58.100 -0.079 0.000 1.282 191 Y CB 0.220 38.642 38.460 -0.063 0.000 1.027 191 Y HN 0.183 nan 8.280 nan 0.000 0.551 192 L N 1.680 122.915 121.223 0.019 0.000 2.416 192 L HA 0.060 4.397 4.340 -0.005 0.000 0.272 192 L C 0.947 177.806 176.870 -0.018 0.000 1.161 192 L CA -0.317 54.484 54.840 -0.064 0.000 0.845 192 L CB 0.496 42.435 42.059 -0.199 0.000 1.119 192 L HN 0.118 nan 8.230 nan 0.000 0.464 193 T N -1.518 113.042 114.554 0.010 0.000 2.754 193 T HA 0.090 4.437 4.350 -0.005 0.000 0.286 193 T C 0.954 175.660 174.700 0.010 0.000 0.997 193 T CA -0.634 61.478 62.100 0.020 0.000 0.982 193 T CB 1.140 70.033 68.868 0.041 0.000 1.027 193 T HN 0.585 nan 8.240 nan 0.000 0.529 194 E N -0.146 120.061 120.200 0.012 0.000 2.085 194 E HA -0.178 4.169 4.350 -0.005 0.000 0.194 194 E C 2.308 178.922 176.600 0.023 0.000 0.994 194 E CA 1.709 58.115 56.400 0.009 0.000 0.801 194 E CB -0.226 29.480 29.700 0.010 0.000 0.743 194 E HN 0.823 nan 8.360 nan 0.000 0.453 195 Q N 0.340 120.164 119.800 0.040 0.000 2.016 195 Q HA -0.202 4.135 4.340 -0.005 0.000 0.200 195 Q C 1.831 177.890 176.000 0.098 0.000 0.978 195 Q CA 1.656 57.496 55.803 0.063 0.000 0.833 195 Q CB -0.041 28.735 28.738 0.063 0.000 0.895 195 Q HN 0.315 nan 8.270 nan 0.000 0.427 196 E N 0.049 120.319 120.200 0.116 0.000 2.153 196 E HA -0.239 4.108 4.350 -0.005 0.000 0.194 196 E C 2.085 178.719 176.600 0.056 0.000 0.988 196 E CA 0.984 57.501 56.400 0.195 0.000 0.811 196 E CB -0.117 29.711 29.700 0.213 0.000 0.746 196 E HN 0.156 nan 8.360 nan 0.000 0.466 197 R N 1.245 121.732 120.500 -0.022 0.000 2.091 197 R HA -0.170 4.167 4.340 -0.005 0.000 0.238 197 R C 2.098 178.385 176.300 -0.021 0.000 1.136 197 R CA 1.617 57.677 56.100 -0.068 0.000 0.959 197 R CB -0.198 30.068 30.300 -0.058 0.000 0.856 197 R HN 0.085 nan 8.270 nan 0.000 0.437 198 Q N 0.301 120.116 119.800 0.026 0.000 2.187 198 Q HA -0.067 4.270 4.340 -0.005 0.000 0.199 198 Q C 1.919 177.973 176.000 0.090 0.000 0.957 198 Q CA 1.447 57.270 55.803 0.034 0.000 0.857 198 Q CB -0.003 28.764 28.738 0.049 0.000 0.929 198 Q HN 0.576 nan 8.270 nan 0.000 0.453 199 E N 0.773 121.087 120.200 0.189 0.000 2.106 199 E HA -0.098 4.249 4.350 -0.005 0.000 0.192 199 E C 1.827 178.644 176.600 0.360 0.000 0.984 199 E CA 0.857 57.461 56.400 0.340 0.000 0.806 199 E CB -0.062 29.844 29.700 0.344 0.000 0.750 199 E HN 0.303 nan 8.360 nan 0.000 0.458 200 A N 0.972 123.961 122.820 0.281 0.000 2.076 200 A HA -0.137 4.180 4.320 -0.005 0.000 0.220 200 A C 2.362 180.005 177.584 0.097 0.000 1.160 200 A CA 0.913 53.088 52.037 0.230 0.000 0.653 200 A CB -0.476 18.450 19.000 -0.122 0.000 0.801 200 A HN 0.118 nan 8.150 nan 0.000 0.455 201 V N -0.335 119.565 119.914 -0.023 0.000 2.594 201 V HA -0.223 3.894 4.120 -0.005 0.000 0.253 201 V C 2.103 178.108 176.094 -0.149 0.000 1.069 201 V CA 1.750 63.971 62.300 -0.133 0.000 1.082 201 V CB -1.193 30.491 31.823 -0.231 0.000 0.680 201 V HN 0.672 nan 8.190 nan 0.000 0.469 202 H N -0.727 118.420 119.070 0.128 0.000 2.545 202 H HA 0.008 4.561 4.556 -0.005 0.000 0.282 202 H C 2.101 177.522 175.328 0.154 0.000 1.020 202 H CA 0.965 57.117 56.048 0.174 0.000 1.243 202 H CB 0.111 29.989 29.762 0.195 0.000 1.377 202 H HN 0.334 nan 8.280 nan 0.000 0.581 203 L N 0.724 122.062 121.223 0.192 0.000 2.027 203 L HA -0.175 4.162 4.340 -0.005 0.000 0.206 203 L C 2.765 179.667 176.870 0.054 0.000 1.074 203 L CA 1.809 56.727 54.840 0.131 0.000 0.745 203 L CB -0.701 41.433 42.059 0.125 0.000 0.898 203 L HN 0.270 nan 8.230 nan 0.000 0.433 204 S N -0.905 114.807 115.700 0.020 0.000 2.383 204 S HA -0.197 4.270 4.470 -0.005 0.000 0.227 204 S C 1.959 176.528 174.600 -0.051 0.000 1.026 204 S CA 0.914 59.100 58.200 -0.023 0.000 0.981 204 S CB -0.458 62.719 63.200 -0.037 0.000 0.818 204 S HN 0.388 nan 8.310 nan 0.000 0.472 205 K N 1.654 122.027 120.400 -0.045 0.000 2.147 205 K HA -0.047 4.270 4.320 -0.005 0.000 0.205 205 K C 2.668 179.091 176.600 -0.295 0.000 1.049 205 K CA 1.447 57.666 56.287 -0.113 0.000 0.936 205 K CB -0.389 32.110 32.500 -0.001 0.000 0.722 205 K HN 0.668 nan 8.250 nan 0.000 0.446 206 S N 1.142 116.702 115.700 -0.234 0.000 2.428 206 S HA -0.053 4.414 4.470 -0.005 0.000 0.230 206 S C 1.983 176.469 174.600 -0.191 0.000 1.014 206 S CA 0.653 58.658 58.200 -0.325 0.000 0.957 206 S CB -0.357 62.821 63.200 -0.037 0.000 0.784 206 S HN 0.186 nan 8.310 nan 0.000 0.499 207 L N 0.389 121.543 121.223 -0.115 0.000 2.179 207 L HA 0.155 4.492 4.340 -0.005 0.000 0.208 207 L C 2.485 179.300 176.870 -0.091 0.000 1.096 207 L CA 0.628 55.418 54.840 -0.084 0.000 0.779 207 L CB -0.440 41.585 42.059 -0.056 0.000 0.922 207 L HN 0.304 nan 8.230 nan 0.000 0.443 208 L N -0.629 120.528 121.223 -0.111 0.000 2.093 208 L HA -0.220 4.117 4.340 -0.005 0.000 0.208 208 L C 2.506 179.313 176.870 -0.104 0.000 1.085 208 L CA 0.681 55.465 54.840 -0.094 0.000 0.755 208 L CB -0.328 41.673 42.059 -0.096 0.000 0.904 208 L HN 0.272 nan 8.230 nan 0.000 0.435 209 L N 0.170 121.289 121.223 -0.173 0.000 2.027 209 L HA -0.112 4.225 4.340 -0.005 0.000 0.206 209 L C 2.641 179.462 176.870 -0.083 0.000 1.074 209 L CA 2.054 56.794 54.840 -0.166 0.000 0.745 209 L CB -0.811 41.063 42.059 -0.307 0.000 0.898 209 L HN 0.118 nan 8.230 nan 0.000 0.433 210 A N -0.824 121.950 122.820 -0.076 0.000 1.883 210 A HA -0.326 3.991 4.320 -0.005 0.000 0.217 210 A C 2.352 179.949 177.584 0.021 0.000 1.186 210 A CA 2.057 54.080 52.037 -0.022 0.000 0.624 210 A CB -0.873 18.105 19.000 -0.035 0.000 0.822 210 A HN 0.700 nan 8.150 nan 0.000 0.444 211 Q N -0.594 119.203 119.800 -0.005 0.000 2.061 211 Q HA -0.157 4.180 4.340 -0.005 0.000 0.204 211 Q C 2.199 178.248 176.000 0.082 0.000 0.984 211 Q CA 1.822 57.642 55.803 0.028 0.000 0.846 211 Q CB -0.374 28.357 28.738 -0.012 0.000 0.902 211 Q HN 0.603 nan 8.270 nan 0.000 0.421 212 A N 0.813 123.652 122.820 0.032 0.000 1.902 212 A HA -0.163 4.154 4.320 -0.005 0.000 0.217 212 A C 2.081 179.691 177.584 0.043 0.000 1.181 212 A CA 1.326 53.382 52.037 0.030 0.000 0.623 212 A CB -0.759 18.240 19.000 -0.002 0.000 0.818 212 A HN 0.465 nan 8.150 nan 0.000 0.443 213 L N -2.233 119.016 121.223 0.043 0.000 2.046 213 L HA -0.214 4.123 4.340 -0.005 0.000 0.208 213 L C 2.610 179.515 176.870 0.059 0.000 1.077 213 L CA 1.931 56.795 54.840 0.040 0.000 0.747 213 L CB -0.658 41.424 42.059 0.038 0.000 0.896 213 L HN 0.613 nan 8.230 nan 0.000 0.432 214 Y N 0.602 120.895 120.300 -0.012 0.000 2.200 214 Y HA -0.254 4.293 4.550 -0.005 0.000 0.290 214 Y C 2.832 178.731 175.900 -0.003 0.000 1.137 214 Y CA 1.419 59.516 58.100 -0.005 0.000 1.163 214 Y CB -0.038 38.420 38.460 -0.004 0.000 0.988 214 Y HN 0.154 nan 8.280 nan 0.000 0.518 215 Q N 0.240 120.124 119.800 0.141 0.000 2.061 215 Q HA -0.218 4.119 4.340 -0.005 0.000 0.204 215 Q C 1.629 177.602 176.000 -0.045 0.000 0.984 215 Q CA 1.813 57.653 55.803 0.061 0.000 0.846 215 Q CB -0.581 28.202 28.738 0.075 0.000 0.902 215 Q HN 0.597 nan 8.270 nan 0.000 0.421 216 D N -1.009 119.369 120.400 -0.036 0.000 2.350 216 D HA -0.014 4.623 4.640 -0.005 0.000 0.216 216 D C 1.134 177.385 176.300 -0.083 0.000 0.968 216 D CA 1.219 55.191 54.000 -0.045 0.000 0.894 216 D CB 0.309 41.095 40.800 -0.022 0.000 0.909 216 D HN 0.516 nan 8.370 nan 0.000 0.520 217 G N 0.861 109.570 108.800 -0.152 0.000 2.205 217 G HA2 -0.222 3.735 3.960 -0.005 0.000 0.180 217 G HA3 -0.222 3.735 3.960 -0.005 0.000 0.180 217 G C 0.162 174.962 174.900 -0.167 0.000 1.004 217 G CA -0.232 44.760 45.100 -0.179 0.000 0.670 217 G HN 0.228 nan 8.290 nan 0.000 0.496 218 E N 0.928 121.052 120.200 -0.126 0.000 2.366 218 E HA 0.537 4.884 4.350 -0.005 0.000 0.266 218 E C 1.317 177.875 176.600 -0.070 0.000 1.015 218 E CA -0.028 56.333 56.400 -0.065 0.000 0.906 218 E CB 0.366 30.060 29.700 -0.010 0.000 0.979 218 E HN 0.216 nan 8.360 nan 0.000 0.443 219 R N 3.114 123.593 120.500 -0.034 0.000 2.531 219 R HA 0.135 4.472 4.340 -0.005 0.000 0.316 219 R C -0.419 175.902 176.300 0.035 0.000 0.955 219 R CA -0.185 55.917 56.100 0.003 0.000 1.120 219 R CB 0.549 30.836 30.300 -0.022 0.000 1.361 219 R HN 0.493 nan 8.270 nan 0.000 0.534 220 Q N 0.691 120.508 119.800 0.028 0.000 2.337 220 Q HA 0.253 4.590 4.340 -0.005 0.000 0.255 220 Q C 0.737 176.763 176.000 0.043 0.000 0.997 220 Q CA -0.028 55.797 55.803 0.036 0.000 0.925 220 Q CB 1.804 30.559 28.738 0.028 0.000 1.212 220 Q HN -0.067 nan 8.270 nan 0.000 0.436 221 S N 2.750 118.476 115.700 0.043 0.000 2.370 221 S HA -0.191 4.276 4.470 -0.005 0.000 0.226 221 S C 1.455 176.072 174.600 0.028 0.000 1.033 221 S CA 1.391 59.607 58.200 0.026 0.000 1.011 221 S CB 0.156 63.345 63.200 -0.018 0.000 0.852 221 S HN 0.526 nan 8.310 nan 0.000 0.457 222 K N 0.617 121.042 120.400 0.042 0.000 2.063 222 K HA -0.082 4.235 4.320 -0.005 0.000 0.208 222 K C 2.033 178.653 176.600 0.034 0.000 1.048 222 K CA 1.325 57.637 56.287 0.042 0.000 0.928 222 K CB -0.431 32.100 32.500 0.050 0.000 0.713 222 K HN 0.184 nan 8.250 nan 0.000 0.442 223 V N 1.735 121.669 119.914 0.032 0.000 2.295 223 V HA -0.245 3.872 4.120 -0.005 0.000 0.246 223 V C 2.181 178.294 176.094 0.031 0.000 1.049 223 V CA 1.660 63.978 62.300 0.029 0.000 1.024 223 V CB -0.378 31.460 31.823 0.025 0.000 0.648 223 V HN 0.274 nan 8.190 nan 0.000 0.447 224 I N -0.443 120.147 120.570 0.033 0.000 2.202 224 I HA -0.238 3.929 4.170 -0.005 0.000 0.242 224 I C 2.302 178.434 176.117 0.025 0.000 1.091 224 I CA 1.744 63.064 61.300 0.033 0.000 1.368 224 I CB -0.326 37.700 38.000 0.044 0.000 1.058 224 I HN 0.228 nan 8.210 nan 0.000 0.410 225 I N 0.740 121.323 120.570 0.022 0.000 2.163 225 I HA -0.321 3.846 4.170 -0.005 0.000 0.243 225 I C 2.098 178.232 176.117 0.029 0.000 1.085 225 I CA 1.461 62.773 61.300 0.019 0.000 1.347 225 I CB -0.524 37.486 38.000 0.017 0.000 1.044 225 I HN 0.246 nan 8.210 nan 0.000 0.408 226 D N 0.363 120.782 120.400 0.032 0.000 2.117 226 D HA -0.191 4.446 4.640 -0.005 0.000 0.197 226 D C 2.220 178.548 176.300 0.047 0.000 0.987 226 D CA 1.093 55.114 54.000 0.036 0.000 0.829 226 D CB -0.242 40.578 40.800 0.032 0.000 0.961 226 D HN 0.126 nan 8.370 nan 0.000 0.460 227 R N 0.675 121.203 120.500 0.047 0.000 2.073 227 R HA -0.067 4.270 4.340 -0.005 0.000 0.234 227 R C 2.147 178.499 176.300 0.086 0.000 1.134 227 R CA 0.841 56.978 56.100 0.061 0.000 0.952 227 R CB -0.656 29.670 30.300 0.043 0.000 0.850 227 R HN 0.003 nan 8.270 nan 0.000 0.433 228 V N -0.062 119.887 119.914 0.059 0.000 2.343 228 V HA -0.239 3.878 4.120 -0.005 0.000 0.247 228 V C 2.016 178.181 176.094 0.118 0.000 1.051 228 V CA 2.359 64.699 62.300 0.066 0.000 1.036 228 V CB -0.599 31.236 31.823 0.021 0.000 0.654 228 V HN 0.476 nan 8.190 nan 0.000 0.451 229 T N 0.660 115.261 114.554 0.079 0.000 2.708 229 T HA -0.230 4.117 4.350 -0.005 0.000 0.266 229 T C 1.793 176.539 174.700 0.077 0.000 1.037 229 T CA 1.897 64.038 62.100 0.067 0.000 1.146 229 T CB -0.308 68.583 68.868 0.039 0.000 0.865 229 T HN 0.863 nan 8.240 nan 0.000 0.435 230 E N 0.267 120.515 120.200 0.080 0.000 2.204 230 E HA -0.192 4.155 4.350 -0.005 0.000 0.194 230 E C 2.050 178.708 176.600 0.097 0.000 0.989 230 E CA 0.939 57.379 56.400 0.067 0.000 0.824 230 E CB -0.590 29.145 29.700 0.058 0.000 0.756 230 E HN 0.659 nan 8.360 nan 0.000 0.477 231 Y N 1.649 121.976 120.300 0.044 0.000 2.163 231 Y HA -0.105 4.442 4.550 -0.005 0.000 0.288 231 Y C 1.945 177.907 175.900 0.103 0.000 1.136 231 Y CA 1.608 59.753 58.100 0.074 0.000 1.147 231 Y CB -0.153 38.305 38.460 -0.003 0.000 0.987 231 Y HN -0.017 nan 8.280 nan 0.000 0.509 232 L N 0.218 121.551 121.223 0.183 0.000 2.017 232 L HA -0.221 4.116 4.340 -0.005 0.000 0.208 232 L C 2.376 179.231 176.870 -0.024 0.000 1.073 232 L CA 1.875 56.765 54.840 0.085 0.000 0.745 232 L CB -0.594 41.539 42.059 0.123 0.000 0.894 232 L HN 0.274 nan 8.230 nan 0.000 0.432 233 E N -0.250 119.940 120.200 -0.016 0.000 2.204 233 E HA -0.181 4.166 4.350 -0.005 0.000 0.195 233 E C 2.101 178.644 176.600 -0.096 0.000 0.990 233 E CA 1.459 57.829 56.400 -0.049 0.000 0.821 233 E CB -0.058 29.624 29.700 -0.031 0.000 0.750 233 E HN 0.547 nan 8.360 nan 0.000 0.477 234 S N -0.699 114.926 115.700 -0.124 0.000 2.558 234 S HA 0.004 4.471 4.470 -0.005 0.000 0.217 234 S C 1.133 175.442 174.600 -0.485 0.000 0.975 234 S CA 0.248 58.300 58.200 -0.247 0.000 0.912 234 S CB 0.022 63.079 63.200 -0.238 0.000 0.776 234 S HN 0.268 nan 8.310 nan 0.000 0.526 235 H N 0.925 119.737 119.070 -0.430 0.000 3.017 235 H HA 0.508 5.061 4.556 -0.005 0.000 0.255 235 H C 0.495 175.630 175.328 -0.321 0.000 0.990 235 H CA 0.202 55.920 56.048 -0.549 0.000 1.205 235 H CB 0.679 29.741 29.762 -1.167 0.000 1.460 235 H HN 0.587 nan 8.280 nan 0.000 0.478 236 I N -1.442 119.070 120.570 -0.096 0.000 2.785 236 I HA 0.420 4.587 4.170 -0.005 0.000 0.302 236 I C 0.719 176.796 176.117 -0.068 0.000 1.069 236 I CA -0.850 60.432 61.300 -0.031 0.000 1.045 236 I CB 2.639 40.644 38.000 0.009 0.000 1.236 236 I HN -0.051 nan 8.210 nan 0.000 0.429 237 S N 0.948 116.614 115.700 -0.057 0.000 2.548 237 S HA 0.209 4.676 4.470 -0.005 0.000 0.215 237 S C 0.414 174.953 174.600 -0.101 0.000 0.976 237 S CA -0.185 57.975 58.200 -0.066 0.000 0.908 237 S CB -0.401 62.778 63.200 -0.036 0.000 0.781 237 S HN 0.760 nan 8.310 nan 0.000 0.519 238 E N 2.077 122.170 120.200 -0.178 0.000 2.371 238 E HA 0.340 4.687 4.350 -0.005 0.000 0.257 238 E C 0.018 176.492 176.600 -0.210 0.000 1.134 238 E CA -0.431 55.807 56.400 -0.270 0.000 0.919 238 E CB 0.397 29.710 29.700 -0.646 0.000 1.025 238 E HN 0.337 nan 8.360 nan 0.000 0.438 239 R N 1.812 122.202 120.500 -0.183 0.000 2.340 239 R HA 0.142 4.479 4.340 -0.005 0.000 0.300 239 R C -0.566 175.662 176.300 -0.119 0.000 1.069 239 R CA -0.475 55.555 56.100 -0.117 0.000 0.984 239 R CB 0.326 30.580 30.300 -0.078 0.000 1.003 239 R HN 0.396 nan 8.270 nan 0.000 0.459 240 I N 5.303 125.827 120.570 -0.077 0.000 2.308 240 I HA 0.048 4.215 4.170 -0.005 0.000 0.293 240 I C 0.980 177.079 176.117 -0.030 0.000 1.078 240 I CA 0.268 61.537 61.300 -0.051 0.000 1.292 240 I CB 0.963 38.949 38.000 -0.025 0.000 1.423 240 I HN 0.837 nan 8.210 nan 0.000 0.493 241 E N 3.777 123.963 120.200 -0.024 0.000 2.158 241 E HA -0.069 4.278 4.350 -0.005 0.000 0.191 241 E C 0.243 176.840 176.600 -0.006 0.000 0.982 241 E CA 0.760 57.153 56.400 -0.012 0.000 0.823 241 E CB 0.524 30.220 29.700 -0.006 0.000 0.766 241 E HN 0.610 nan 8.360 nan 0.000 0.468 242 E N -0.510 119.686 120.200 -0.007 0.000 2.363 242 E HA 0.267 4.614 4.350 -0.005 0.000 0.281 242 E C -1.963 174.628 176.600 -0.015 0.000 0.953 242 E CA -0.426 55.967 56.400 -0.011 0.000 0.778 242 E CB 2.156 31.843 29.700 -0.022 0.000 1.220 242 E HN -0.173 nan 8.360 nan 0.000 0.431 243 V N 2.697 122.602 119.914 -0.015 0.000 2.555 243 V HA 0.836 4.953 4.120 -0.005 0.000 0.283 243 V C -0.777 175.304 176.094 -0.022 0.000 1.020 243 V CA -0.051 62.236 62.300 -0.021 0.000 0.883 243 V CB 1.109 32.932 31.823 -0.000 0.000 1.030 243 V HN 0.775 nan 8.190 nan 0.000 0.448 244 A N 4.058 126.843 122.820 -0.059 0.000 2.527 244 A HA 0.990 5.307 4.320 -0.005 0.000 0.293 244 A C -1.317 176.234 177.584 -0.055 0.000 1.117 244 A CA -0.726 51.302 52.037 -0.014 0.000 0.723 244 A CB 2.435 21.461 19.000 0.043 0.000 1.313 244 A HN 0.657 nan 8.150 nan 0.000 0.411 245 V N 1.613 121.546 119.914 0.032 0.000 2.409 245 V HA 0.513 4.630 4.120 -0.005 0.000 0.290 245 V C -1.508 174.618 176.094 0.053 0.000 1.017 245 V CA -0.251 62.043 62.300 -0.010 0.000 0.841 245 V CB 0.527 32.327 31.823 -0.037 0.000 1.003 245 V HN 0.759 nan 8.190 nan 0.000 0.426 246 Y N 1.479 121.709 120.300 -0.117 0.000 2.570 246 Y HA 0.588 5.135 4.550 -0.005 0.000 0.345 246 Y C 0.801 176.840 175.900 0.232 0.000 1.014 246 Y CA -0.941 57.192 58.100 0.055 0.000 1.063 246 Y CB 2.307 40.851 38.460 0.141 0.000 1.272 246 Y HN 0.685 nan 8.280 nan 0.000 0.477 247 S N 0.840 116.720 115.700 0.300 0.000 2.584 247 S HA 0.382 4.849 4.470 -0.005 0.000 0.270 247 S C -1.190 173.618 174.600 0.348 0.000 1.346 247 S CA -0.302 58.048 58.200 0.251 0.000 1.018 247 S CB 0.735 64.007 63.200 0.121 0.000 0.899 247 S HN 0.594 nan 8.310 nan 0.000 0.542 248 Y N 1.834 122.205 120.300 0.120 0.000 2.433 248 Y HA 0.465 5.012 4.550 -0.004 0.000 0.337 248 Y C -2.365 173.508 175.900 -0.046 0.000 1.026 248 Y CA -2.021 56.065 58.100 -0.022 0.000 1.037 248 Y CB 2.473 40.870 38.460 -0.105 0.000 1.245 248 Y HN 0.533 nan 8.280 nan 0.000 0.443 249 P HA 0.041 nan 4.420 nan 0.000 0.257 249 P C -0.103 176.872 177.300 -0.541 0.000 1.325 249 P CA 0.464 62.866 63.100 -1.163 0.000 0.850 249 P CB 0.651 31.749 31.700 -1.003 0.000 1.324 250 Q N 0.430 120.082 119.800 -0.247 0.000 2.224 250 Q HA 0.029 4.366 4.340 -0.005 0.000 0.203 250 Q C 1.138 177.116 176.000 -0.036 0.000 0.970 250 Q CA 0.513 56.248 55.803 -0.114 0.000 0.865 250 Q CB -0.713 28.002 28.738 -0.039 0.000 0.922 250 Q HN 0.201 nan 8.270 nan 0.000 0.445 251 L N -0.374 120.880 121.223 0.051 0.000 3.548 251 L HA -0.178 4.159 4.340 -0.005 0.000 0.443 251 L C -1.084 176.019 176.870 0.389 0.000 1.286 251 L CA -0.430 54.567 54.840 0.262 0.000 0.863 251 L CB -2.199 39.919 42.059 0.099 0.000 1.734 251 L HN -0.026 nan 8.230 nan 0.000 0.873 252 V N -0.059 120.010 119.914 0.259 0.000 2.417 252 V HA 0.240 4.357 4.120 -0.005 0.000 0.291 252 V C 0.748 176.682 176.094 -0.267 0.000 1.024 252 V CA -0.521 61.822 62.300 0.072 0.000 0.861 252 V CB 1.875 33.708 31.823 0.016 0.000 0.985 252 V HN 0.324 nan 8.190 nan 0.000 0.436 253 E N 4.055 123.787 120.200 -0.779 0.000 2.465 253 E HA 0.027 4.374 4.350 -0.005 0.000 0.260 253 E C -0.692 175.528 176.600 -0.634 0.000 0.980 253 E CA -0.070 55.523 56.400 -1.346 0.000 0.927 253 E CB 0.500 29.564 29.700 -1.061 0.000 0.934 253 E HN 0.521 nan 8.360 nan 0.000 0.459 254 Q N 3.185 122.656 119.800 -0.549 0.000 2.333 254 Q HA 0.171 4.508 4.340 -0.005 0.000 0.268 254 Q C -0.458 175.338 176.000 -0.339 0.000 1.007 254 Q CA -0.393 55.238 55.803 -0.287 0.000 0.810 254 Q CB 1.522 30.192 28.738 -0.113 0.000 1.264 254 Q HN 0.683 nan 8.270 nan 0.000 0.452 255 H N 0.382 119.410 119.070 -0.070 0.000 2.486 255 H HA 0.180 4.733 4.556 -0.005 0.000 0.287 255 H C -0.282 175.036 175.328 -0.016 0.000 1.010 255 H CA 0.559 56.581 56.048 -0.042 0.000 1.324 255 H CB 0.948 30.687 29.762 -0.038 0.000 1.446 255 H HN 0.423 nan 8.280 nan 0.000 0.537 256 E N 0.955 121.212 120.200 0.095 0.000 2.218 256 E HA 0.308 4.655 4.350 -0.005 0.000 0.263 256 E C -0.913 175.717 176.600 0.051 0.000 0.879 256 E CA -0.401 56.037 56.400 0.063 0.000 0.762 256 E CB 2.576 32.310 29.700 0.057 0.000 1.166 256 E HN 0.155 nan 8.360 nan 0.000 0.415 257 I N 2.562 123.169 120.570 0.061 0.000 2.396 257 I HA 0.082 4.249 4.170 -0.005 0.000 0.289 257 I C 0.908 177.074 176.117 0.082 0.000 1.056 257 I CA 0.272 61.625 61.300 0.088 0.000 1.365 257 I CB 0.557 38.650 38.000 0.155 0.000 1.407 257 I HN 0.586 nan 8.210 nan 0.000 0.509 258 T N 0.850 115.451 114.554 0.078 0.000 3.399 258 T HA 0.539 4.886 4.350 -0.005 0.000 0.305 258 T C 0.115 174.861 174.700 0.076 0.000 0.983 258 T CA -0.256 61.883 62.100 0.066 0.000 0.967 258 T CB 0.247 69.141 68.868 0.043 0.000 1.186 258 T HN 0.772 nan 8.240 nan 0.000 0.504 259 G N 0.688 109.548 108.800 0.101 0.000 2.554 259 G HA2 0.549 4.506 3.960 -0.005 0.000 0.306 259 G HA3 0.549 4.506 3.960 -0.005 0.000 0.306 259 G C -1.688 173.280 174.900 0.113 0.000 1.320 259 G CA -1.233 43.925 45.100 0.096 0.000 0.800 259 G HN 0.376 nan 8.290 nan 0.000 0.481 260 R N 0.051 120.611 120.500 0.099 0.000 2.489 260 R HA 0.489 4.826 4.340 -0.005 0.000 0.287 260 R C 0.176 176.562 176.300 0.142 0.000 1.053 260 R CA 0.161 56.323 56.100 0.102 0.000 1.036 260 R CB -0.104 30.257 30.300 0.102 0.000 0.966 260 R HN 0.586 nan 8.270 nan 0.000 0.432 261 I N 0.590 121.240 120.570 0.132 0.000 3.279 261 I HA 0.651 4.818 4.170 -0.005 0.000 0.315 261 I C -1.434 174.840 176.117 0.261 0.000 1.187 261 I CA -1.414 60.020 61.300 0.224 0.000 0.953 261 I CB 2.125 40.205 38.000 0.135 0.000 1.279 261 I HN 0.519 nan 8.210 nan 0.000 0.465 262 F N 1.520 121.498 119.950 0.046 0.000 2.569 262 F HA 0.772 5.296 4.527 -0.005 0.000 0.312 262 F C -1.699 174.102 175.800 0.002 0.000 1.109 262 F CA -1.598 56.374 58.000 -0.047 0.000 0.919 262 F CB 1.011 39.924 39.000 -0.145 0.000 1.211 262 F HN 0.294 nan 8.300 nan 0.000 0.446 263 I N 4.361 124.848 120.570 -0.138 0.000 2.307 263 I HA 0.417 4.584 4.170 -0.005 0.000 0.289 263 I C -0.183 175.794 176.117 -0.233 0.000 1.021 263 I CA -0.489 60.688 61.300 -0.206 0.000 1.224 263 I CB 1.361 39.299 38.000 -0.104 0.000 1.376 263 I HN 0.807 nan 8.210 nan 0.000 0.470 264 S N 7.281 122.770 115.700 -0.352 0.000 2.578 264 S HA 0.869 5.336 4.470 -0.005 0.000 0.301 264 S C -0.719 173.809 174.600 -0.119 0.000 1.091 264 S CA -0.846 57.216 58.200 -0.230 0.000 1.032 264 S CB 2.160 65.152 63.200 -0.347 0.000 1.064 264 S HN 0.466 nan 8.310 nan 0.000 0.508 265 L N 0.681 121.877 121.223 -0.044 0.000 2.371 265 L HA 0.907 5.244 4.340 -0.005 0.000 0.262 265 L C -0.605 176.275 176.870 0.016 0.000 1.006 265 L CA -1.149 53.685 54.840 -0.010 0.000 0.818 265 L CB 2.267 44.336 42.059 0.017 0.000 1.354 265 L HN 0.962 nan 8.230 nan 0.000 0.415 266 A N 1.854 124.687 122.820 0.021 0.000 2.429 266 A HA 0.771 5.088 4.320 -0.005 0.000 0.289 266 A C -1.409 176.197 177.584 0.036 0.000 1.043 266 A CA -0.420 51.639 52.037 0.037 0.000 0.722 266 A CB 1.647 20.657 19.000 0.017 0.000 1.243 266 A HN 0.331 nan 8.150 nan 0.000 0.415 267 V N 2.164 122.123 119.914 0.075 0.000 2.588 267 V HA 0.554 4.671 4.120 -0.005 0.000 0.304 267 V C -0.332 175.792 176.094 0.049 0.000 1.042 267 V CA -0.783 61.523 62.300 0.010 0.000 0.877 267 V CB 1.969 33.791 31.823 -0.002 0.000 0.996 267 V HN 0.859 nan 8.190 nan 0.000 0.425 268 K N 4.175 124.537 120.400 -0.064 0.000 2.263 268 K HA 0.607 4.924 4.320 -0.005 0.000 0.272 268 K C -1.089 175.464 176.600 -0.078 0.000 1.033 268 K CA -0.171 56.130 56.287 0.024 0.000 0.884 268 K CB 0.338 32.845 32.500 0.011 0.000 1.107 268 K HN 0.327 nan 8.250 nan 0.000 0.460 269 F N 0.801 120.774 119.950 0.039 0.000 2.294 269 F HA 0.195 4.718 4.527 -0.005 0.000 0.319 269 F C 2.078 177.893 175.800 0.024 0.000 1.107 269 F CA 0.028 58.050 58.000 0.036 0.000 1.094 269 F CB 0.211 39.241 39.000 0.050 0.000 1.508 269 F HN 0.661 nan 8.300 nan 0.000 0.506 270 S N -0.031 115.804 115.700 0.226 0.000 2.380 270 S HA -0.198 4.269 4.470 -0.005 0.000 0.229 270 S C 1.356 175.997 174.600 0.068 0.000 1.043 270 S CA 1.567 59.830 58.200 0.106 0.000 1.038 270 S CB -0.210 63.039 63.200 0.082 0.000 0.872 270 S HN 0.586 nan 8.310 nan 0.000 0.456 271 K N 0.681 121.128 120.400 0.079 0.000 2.485 271 K HA 0.482 4.799 4.320 -0.005 0.000 0.200 271 K C 0.615 177.256 176.600 0.068 0.000 1.352 271 K CA 0.678 56.945 56.287 -0.033 0.000 0.953 271 K CB -0.171 32.196 32.500 -0.221 0.000 1.387 271 K HN 0.382 nan 8.250 nan 0.000 0.512 272 A N 2.454 125.406 122.820 0.221 0.000 2.409 272 A HA 0.322 4.639 4.320 -0.005 0.000 0.262 272 A C -0.147 177.628 177.584 0.319 0.000 1.113 272 A CA 0.013 52.252 52.037 0.336 0.000 0.790 272 A CB 0.048 19.146 19.000 0.163 0.000 1.046 272 A HN 0.206 nan 8.150 nan 0.000 0.496 273 R N 3.556 124.214 120.500 0.264 0.000 2.275 273 R HA 0.540 4.877 4.340 -0.005 0.000 0.326 273 R C -1.343 175.065 176.300 0.181 0.000 0.973 273 R CA -0.338 55.897 56.100 0.224 0.000 0.854 273 R CB 0.278 30.660 30.300 0.138 0.000 1.156 273 R HN 0.752 nan 8.270 nan 0.000 0.487 274 L N 6.227 127.590 121.223 0.233 0.000 2.344 274 L HA 0.625 4.962 4.340 -0.005 0.000 0.272 274 L C 0.246 177.193 176.870 0.128 0.000 1.035 274 L CA -1.121 53.809 54.840 0.150 0.000 0.807 274 L CB 1.567 43.713 42.059 0.144 0.000 1.237 274 L HN 0.603 nan 8.230 nan 0.000 0.442 275 I N -1.997 118.622 120.570 0.082 0.000 2.934 275 I HA 0.795 4.962 4.170 -0.005 0.000 0.306 275 I C -1.501 174.650 176.117 0.057 0.000 1.110 275 I CA -0.544 60.798 61.300 0.070 0.000 1.019 275 I CB 2.548 40.588 38.000 0.068 0.000 1.227 275 I HN 0.455 nan 8.210 nan 0.000 0.434 276 D N 1.565 121.996 120.400 0.051 0.000 2.671 276 D HA 0.514 5.151 4.640 -0.005 0.000 0.273 276 D C -1.926 174.395 176.300 0.035 0.000 1.264 276 D CA -0.228 53.794 54.000 0.036 0.000 0.788 276 D CB 2.541 43.356 40.800 0.024 0.000 1.324 276 D HN 1.026 nan 8.370 nan 0.000 0.424 277 N N -0.605 118.112 118.700 0.029 0.000 3.185 277 N HA 0.536 5.273 4.740 -0.005 0.000 0.238 277 N C -1.578 173.937 175.510 0.008 0.000 1.451 277 N CA -0.757 52.312 53.050 0.032 0.000 0.888 277 N CB 0.881 39.453 38.487 0.142 0.000 1.413 277 N HN 0.398 nan 8.380 nan 0.000 0.511 278 I N -2.387 118.181 120.570 -0.003 0.000 2.619 278 I HA 0.643 4.810 4.170 -0.005 0.000 0.292 278 I C -1.345 174.750 176.117 -0.038 0.000 1.100 278 I CA -1.130 60.147 61.300 -0.040 0.000 1.043 278 I CB 1.949 39.910 38.000 -0.065 0.000 1.239 278 I HN 0.454 nan 8.210 nan 0.000 0.420 279 I N 7.098 127.614 120.570 -0.089 0.000 2.362 279 I HA 0.548 4.715 4.170 -0.005 0.000 0.289 279 I C -0.398 175.646 176.117 -0.122 0.000 0.994 279 I CA -0.797 60.432 61.300 -0.117 0.000 1.158 279 I CB 1.704 39.542 38.000 -0.270 0.000 1.315 279 I HN 0.497 nan 8.210 nan 0.000 0.451 280 I N 2.779 123.260 120.570 -0.147 0.000 3.006 280 I HA 0.979 5.146 4.170 -0.005 0.000 0.306 280 I C -0.246 175.759 176.117 -0.186 0.000 1.250 280 I CA -0.678 60.487 61.300 -0.226 0.000 0.996 280 I CB 1.473 39.189 38.000 -0.474 0.000 1.261 280 I HN 0.726 nan 8.210 nan 0.000 0.442 281 G N 1.771 110.516 108.800 -0.092 0.000 2.515 281 G HA2 0.402 4.359 3.960 -0.005 0.000 0.686 281 G HA3 0.402 4.359 3.960 -0.005 0.000 0.686 281 G C -0.122 174.821 174.900 0.072 0.000 1.274 281 G CA 0.135 45.270 45.100 0.058 0.000 0.874 281 G HN 1.546 nan 8.290 nan 0.000 0.631 282 A N -0.077 122.799 122.820 0.094 0.000 1.862 282 A HA 0.590 4.907 4.320 -0.005 0.000 0.211 282 A C 1.073 178.693 177.584 0.061 0.000 1.220 282 A CA 2.086 54.165 52.037 0.070 0.000 0.616 282 A CB -0.089 18.951 19.000 0.067 0.000 0.878 282 A HN 0.732 nan 8.150 nan 0.000 0.453 283 E N 0.000 120.238 120.200 0.064 0.000 2.725 283 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 283 E CA 0.000 56.432 56.400 0.053 0.000 0.976 283 E CB 0.000 29.725 29.700 0.041 0.000 0.812 283 E HN 0.000 nan 8.360 nan 0.000 0.440