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 3ag5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTKLITTVKE MQHIVKAAKR SGTTIGFIPT MGALHDGHLT MVRESVSTND DATA SEQUENCE ITIVSVFVNP LQFGXXXXXD 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 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.306 55.300 0.009 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 T N 2.145 116.707 114.554 0.015 0.000 2.856 2 T HA 0.537 4.888 4.350 0.002 0.000 0.292 2 T C -0.072 174.645 174.700 0.030 0.000 0.980 2 T CA -0.405 61.708 62.100 0.021 0.000 1.091 2 T CB 1.421 70.300 68.868 0.018 0.000 0.936 2 T HN 0.220 nan 8.240 nan 0.000 0.503 3 K N 2.235 122.659 120.400 0.040 0.000 2.118 3 K HA 0.445 4.767 4.320 0.002 0.000 0.267 3 K C -0.740 175.902 176.600 0.069 0.000 0.991 3 K CA -0.743 55.574 56.287 0.050 0.000 0.916 3 K CB 1.169 33.699 32.500 0.050 0.000 1.041 3 K HN 0.335 nan 8.250 nan 0.000 0.455 4 L N 5.210 126.478 121.223 0.075 0.000 2.280 4 L HA 0.369 4.710 4.340 0.002 0.000 0.287 4 L C -1.162 175.782 176.870 0.123 0.000 1.023 4 L CA -0.734 54.166 54.840 0.099 0.000 0.819 4 L CB 0.848 42.957 42.059 0.083 0.000 1.212 4 L HN 0.551 nan 8.230 nan 0.000 0.420 5 I N 4.629 125.304 120.570 0.176 0.000 2.339 5 I HA 0.201 4.372 4.170 0.002 0.000 0.290 5 I C 1.252 177.507 176.117 0.229 0.000 0.994 5 I CA -0.216 61.206 61.300 0.204 0.000 1.191 5 I CB 1.550 39.697 38.000 0.244 0.000 1.343 5 I HN 0.550 nan 8.210 nan 0.000 0.458 6 T N 0.184 114.827 114.554 0.148 0.000 3.069 6 T HA 0.148 4.499 4.350 0.002 0.000 0.252 6 T C 0.606 175.335 174.700 0.048 0.000 1.053 6 T CA -0.167 61.972 62.100 0.065 0.000 0.964 6 T CB -0.213 68.677 68.868 0.037 0.000 1.005 6 T HN 0.642 nan 8.240 nan 0.000 0.532 7 T N -1.661 112.985 114.554 0.154 0.000 2.900 7 T HA 0.601 4.953 4.350 0.002 0.000 0.295 7 T C 1.074 175.931 174.700 0.262 0.000 1.044 7 T CA -0.659 61.524 62.100 0.138 0.000 0.995 7 T CB 1.885 70.796 68.868 0.071 0.000 1.072 7 T HN -0.179 nan 8.240 nan 0.000 0.473 8 V N 2.066 122.101 119.914 0.202 0.000 2.233 8 V HA -0.155 3.966 4.120 0.002 0.000 0.247 8 V C 2.880 178.989 176.094 0.025 0.000 1.050 8 V CA 2.176 64.567 62.300 0.152 0.000 1.010 8 V CB -0.820 31.040 31.823 0.061 0.000 0.637 8 V HN 1.056 nan 8.190 nan 0.000 0.444 9 K N -0.062 120.351 120.400 0.022 0.000 2.034 9 K HA -0.323 3.999 4.320 0.002 0.000 0.214 9 K C 2.281 178.893 176.600 0.021 0.000 1.051 9 K CA 2.483 58.773 56.287 0.005 0.000 0.931 9 K CB -0.237 32.261 32.500 -0.003 0.000 0.715 9 K HN 0.603 nan 8.250 nan 0.000 0.446 10 E N -0.081 120.142 120.200 0.038 0.000 2.106 10 E HA -0.225 4.126 4.350 0.002 0.000 0.192 10 E C 2.026 178.657 176.600 0.052 0.000 0.984 10 E CA 1.223 57.661 56.400 0.064 0.000 0.806 10 E CB -0.061 29.679 29.700 0.067 0.000 0.750 10 E HN 0.250 nan 8.360 nan 0.000 0.458 11 M N 0.800 120.384 119.600 -0.026 0.000 2.086 11 M HA -0.187 4.294 4.480 0.002 0.000 0.261 11 M C 2.020 178.196 176.300 -0.207 0.000 1.067 11 M CA 1.725 56.907 55.300 -0.197 0.000 1.116 11 M CB -0.126 32.091 32.600 -0.638 0.000 1.348 11 M HN 0.053 nan 8.290 nan 0.000 0.407 12 Q N -1.249 118.447 119.800 -0.173 0.000 2.030 12 Q HA -0.279 4.062 4.340 0.002 0.000 0.204 12 Q C 2.192 178.155 176.000 -0.062 0.000 0.986 12 Q CA 2.265 57.990 55.803 -0.131 0.000 0.843 12 Q CB -0.625 28.061 28.738 -0.086 0.000 0.904 12 Q HN 0.773 nan 8.270 nan 0.000 0.420 13 H N 0.617 119.635 119.070 -0.086 0.000 2.319 13 H HA -0.125 4.432 4.556 0.002 0.000 0.299 13 H C 1.848 177.141 175.328 -0.058 0.000 1.092 13 H CA 2.022 58.034 56.048 -0.060 0.000 1.302 13 H CB -0.274 29.463 29.762 -0.042 0.000 1.373 13 H HN 0.168 nan 8.280 nan 0.000 0.497 14 I N -0.469 119.990 120.570 -0.184 0.000 2.163 14 I HA -0.263 3.909 4.170 0.002 0.000 0.243 14 I C 2.396 178.392 176.117 -0.201 0.000 1.085 14 I CA 1.255 62.424 61.300 -0.218 0.000 1.347 14 I CB -0.303 37.658 38.000 -0.064 0.000 1.044 14 I HN 0.209 nan 8.210 nan 0.000 0.408 15 V N 0.886 120.701 119.914 -0.166 0.000 2.358 15 V HA -0.290 3.831 4.120 0.002 0.000 0.246 15 V C 2.522 178.532 176.094 -0.140 0.000 1.047 15 V CA 1.931 64.143 62.300 -0.147 0.000 1.035 15 V CB -0.591 31.130 31.823 -0.170 0.000 0.658 15 V HN 0.393 nan 8.190 nan 0.000 0.452 16 K N 0.347 120.657 120.400 -0.150 0.000 2.063 16 K HA -0.175 4.146 4.320 0.002 0.000 0.208 16 K C 2.103 178.623 176.600 -0.134 0.000 1.048 16 K CA 1.664 57.877 56.287 -0.123 0.000 0.928 16 K CB -0.358 32.082 32.500 -0.100 0.000 0.713 16 K HN 0.434 nan 8.250 nan 0.000 0.442 17 A N 0.509 123.205 122.820 -0.206 0.000 1.930 17 A HA -0.004 4.318 4.320 0.002 0.000 0.217 17 A C 2.248 179.760 177.584 -0.120 0.000 1.175 17 A CA 1.596 53.522 52.037 -0.184 0.000 0.627 17 A CB -0.639 18.186 19.000 -0.292 0.000 0.815 17 A HN 0.456 nan 8.150 nan 0.000 0.443 18 A N -0.611 122.141 122.820 -0.114 0.000 1.968 18 A HA -0.029 4.292 4.320 0.002 0.000 0.217 18 A C 2.079 179.630 177.584 -0.055 0.000 1.169 18 A CA 1.402 53.395 52.037 -0.073 0.000 0.638 18 A CB -0.254 18.707 19.000 -0.065 0.000 0.812 18 A HN 0.287 nan 8.150 nan 0.000 0.446 19 K N 0.109 120.471 120.400 -0.063 0.000 2.057 19 K HA -0.064 4.257 4.320 0.002 0.000 0.207 19 K C 2.067 178.642 176.600 -0.041 0.000 1.049 19 K CA 0.991 57.249 56.287 -0.049 0.000 0.931 19 K CB -0.347 32.118 32.500 -0.057 0.000 0.714 19 K HN 0.437 nan 8.250 nan 0.000 0.440 20 R N 0.693 121.164 120.500 -0.047 0.000 2.127 20 R HA -0.072 4.269 4.340 0.002 0.000 0.238 20 R C 1.940 178.223 176.300 -0.029 0.000 1.134 20 R CA 1.573 57.650 56.100 -0.038 0.000 0.975 20 R CB -0.289 29.986 30.300 -0.042 0.000 0.865 20 R HN 0.219 nan 8.270 nan 0.000 0.447 21 S N -1.013 114.669 115.700 -0.031 0.000 2.634 21 S HA 0.192 4.663 4.470 0.002 0.000 0.221 21 S C 1.224 175.815 174.600 -0.015 0.000 0.952 21 S CA 0.250 58.437 58.200 -0.022 0.000 0.930 21 S CB 0.751 63.937 63.200 -0.023 0.000 0.780 21 S HN 0.491 nan 8.310 nan 0.000 0.498 22 G N 1.681 110.472 108.800 -0.014 0.000 2.184 22 G HA2 -0.297 3.664 3.960 0.002 0.000 0.264 22 G HA3 -0.297 3.664 3.960 0.002 0.000 0.264 22 G C 0.259 175.160 174.900 0.002 0.000 0.975 22 G CA 0.344 45.441 45.100 -0.005 0.000 0.642 22 G HN 1.239 nan 8.290 nan 0.000 0.536 23 T N 0.407 114.960 114.554 -0.002 0.000 2.884 23 T HA 0.538 4.890 4.350 0.002 0.000 0.298 23 T C 0.773 175.486 174.700 0.021 0.000 0.998 23 T CA 0.698 62.803 62.100 0.008 0.000 1.124 23 T CB 1.174 70.042 68.868 0.001 0.000 0.931 23 T HN 1.155 nan 8.240 nan 0.000 0.531 24 T N 2.529 117.111 114.554 0.046 0.000 2.897 24 T HA 0.561 4.913 4.350 0.002 0.000 0.294 24 T C 0.166 174.921 174.700 0.092 0.000 1.004 24 T CA -0.927 61.225 62.100 0.086 0.000 1.106 24 T CB 0.212 69.162 68.868 0.137 0.000 0.949 24 T HN 0.670 nan 8.240 nan 0.000 0.520 25 I N 1.830 122.468 120.570 0.112 0.000 2.433 25 I HA 0.547 4.718 4.170 0.002 0.000 0.292 25 I C 0.705 176.948 176.117 0.210 0.000 1.001 25 I CA -1.029 60.339 61.300 0.113 0.000 1.119 25 I CB 1.900 39.924 38.000 0.040 0.000 1.289 25 I HN 0.908 nan 8.210 nan 0.000 0.438 26 G N 5.392 114.334 108.800 0.236 0.000 2.415 26 G HA2 0.615 4.576 3.960 0.002 0.000 0.327 26 G HA3 0.615 4.576 3.960 0.002 0.000 0.327 26 G C -1.632 173.509 174.900 0.402 0.000 1.182 26 G CA -0.254 45.070 45.100 0.373 0.000 0.924 26 G HN 0.370 nan 8.290 nan 0.000 0.470 27 F N 2.644 122.743 119.950 0.249 0.000 2.529 27 F HA 0.722 5.250 4.527 0.002 0.000 0.320 27 F C -1.287 174.631 175.800 0.197 0.000 1.118 27 F CA -1.921 56.184 58.000 0.174 0.000 0.915 27 F CB 1.912 40.985 39.000 0.122 0.000 1.161 27 F HN 0.244 nan 8.300 nan 0.000 0.445 28 I N 7.975 128.299 120.570 -0.411 0.000 2.420 28 I HA 0.381 4.553 4.170 0.002 0.000 0.282 28 I C -2.541 173.064 176.117 -0.853 0.000 1.019 28 I CA -2.161 58.816 61.300 -0.537 0.000 1.130 28 I CB 1.459 39.326 38.000 -0.222 0.000 1.262 28 I HN 0.347 nan 8.210 nan 0.000 0.454 29 P HA 0.368 nan 4.420 nan 0.000 0.287 29 P C -0.373 176.775 177.300 -0.253 0.000 1.294 29 P CA -0.290 62.446 63.100 -0.606 0.000 0.776 29 P CB 1.091 32.535 31.700 -0.427 0.000 0.889 30 T N -0.386 114.099 114.554 -0.115 0.000 2.778 30 T HA 0.558 4.909 4.350 0.002 0.000 0.293 30 T C 0.246 174.938 174.700 -0.013 0.000 1.144 30 T CA -0.800 61.243 62.100 -0.095 0.000 1.010 30 T CB 1.073 69.756 68.868 -0.308 0.000 1.325 30 T HN 0.152 nan 8.240 nan 0.000 0.515 31 M N 1.010 120.602 119.600 -0.012 0.000 2.496 31 M HA 0.409 4.891 4.480 0.002 0.000 0.330 31 M C 0.990 177.334 176.300 0.073 0.000 1.133 31 M CA 0.110 55.416 55.300 0.009 0.000 0.964 31 M CB 0.237 32.809 32.600 -0.047 0.000 1.401 31 M HN 1.263 nan 8.290 nan 0.000 0.520 32 G N 1.248 110.041 108.800 -0.013 0.000 2.698 32 G HA2 0.020 3.981 3.960 0.002 0.000 0.225 32 G HA3 0.020 3.981 3.960 0.002 0.000 0.225 32 G C 0.021 174.945 174.900 0.039 0.000 1.345 32 G CA -0.288 44.807 45.100 -0.007 0.000 0.871 32 G HN 1.075 nan 8.290 nan 0.000 0.540 33 A N -1.668 121.177 122.820 0.041 0.000 2.303 33 A HA 0.022 4.343 4.320 0.002 0.000 0.286 33 A C 0.592 178.237 177.584 0.101 0.000 1.429 33 A CA 1.732 53.811 52.037 0.070 0.000 0.738 33 A CB -1.951 17.102 19.000 0.088 0.000 1.149 33 A HN 1.865 nan 8.150 nan 0.000 0.364 34 L N 3.368 124.599 121.223 0.014 0.000 2.375 34 L HA 0.675 5.016 4.340 0.002 0.000 0.271 34 L C 1.166 178.125 176.870 0.148 0.000 1.107 34 L CA -0.737 54.108 54.840 0.007 0.000 0.806 34 L CB 0.844 42.804 42.059 -0.164 0.000 1.146 34 L HN 0.806 nan 8.230 nan 0.000 0.447 35 H N -0.549 118.709 119.070 0.314 0.000 2.949 35 H HA 0.323 4.880 4.556 0.002 0.000 0.310 35 H C -0.508 174.867 175.328 0.079 0.000 1.405 35 H CA -0.872 55.248 56.048 0.121 0.000 1.253 35 H CB 0.947 30.741 29.762 0.054 0.000 1.932 35 H HN 0.426 nan 8.280 nan 0.000 0.602 36 D N 0.310 120.818 120.400 0.179 0.000 2.218 36 D HA -0.067 4.574 4.640 0.002 0.000 0.204 36 D C 2.206 178.530 176.300 0.039 0.000 0.976 36 D CA 1.518 55.564 54.000 0.077 0.000 0.853 36 D CB -0.768 40.071 40.800 0.065 0.000 0.939 36 D HN 0.769 nan 8.370 nan 0.000 0.481 37 G N 0.070 108.967 108.800 0.161 0.000 2.476 37 G HA2 -0.317 3.644 3.960 0.002 0.000 0.218 37 G HA3 -0.317 3.644 3.960 0.002 0.000 0.218 37 G C 1.298 176.069 174.900 -0.215 0.000 1.164 37 G CA 1.206 46.302 45.100 -0.006 0.000 0.768 37 G HN 0.389 nan 8.290 nan 0.000 0.560 38 H N 0.182 119.079 119.070 -0.288 0.000 2.270 38 H HA 0.074 4.632 4.556 0.002 0.000 0.299 38 H C 2.633 177.861 175.328 -0.166 0.000 1.077 38 H CA 1.220 57.121 56.048 -0.245 0.000 1.294 38 H CB -0.245 29.324 29.762 -0.322 0.000 1.371 38 H HN 0.182 nan 8.280 nan 0.000 0.491 39 L N 0.302 121.519 121.223 -0.010 0.000 2.351 39 L HA -0.196 4.145 4.340 0.002 0.000 0.220 39 L C 2.019 178.852 176.870 -0.062 0.000 1.127 39 L CA 1.123 55.940 54.840 -0.038 0.000 0.786 39 L CB -0.598 41.447 42.059 -0.025 0.000 0.914 39 L HN 0.413 nan 8.230 nan 0.000 0.443 40 T N -0.489 114.029 114.554 -0.060 0.000 2.857 40 T HA -0.094 4.257 4.350 0.002 0.000 0.266 40 T C 1.986 176.620 174.700 -0.110 0.000 1.048 40 T CA 1.137 63.197 62.100 -0.066 0.000 1.139 40 T CB -0.051 68.792 68.868 -0.042 0.000 0.874 40 T HN 0.261 nan 8.240 nan 0.000 0.455 41 M N 0.593 120.119 119.600 -0.122 0.000 2.156 41 M HA -0.044 4.438 4.480 0.002 0.000 0.264 41 M C 2.475 178.553 176.300 -0.370 0.000 1.067 41 M CA 1.161 56.331 55.300 -0.216 0.000 1.131 41 M CB -0.643 31.886 32.600 -0.118 0.000 1.368 41 M HN 0.074 nan 8.290 nan 0.000 0.416 42 V N 0.465 120.241 119.914 -0.230 0.000 2.287 42 V HA -0.279 3.842 4.120 0.002 0.000 0.248 42 V C 2.378 178.344 176.094 -0.214 0.000 1.053 42 V CA 1.860 64.032 62.300 -0.213 0.000 1.027 42 V CB -0.803 30.951 31.823 -0.116 0.000 0.646 42 V HN 0.433 nan 8.190 nan 0.000 0.447 43 R N -0.373 120.028 120.500 -0.165 0.000 2.083 43 R HA -0.232 4.110 4.340 0.002 0.000 0.237 43 R C 2.407 178.605 176.300 -0.169 0.000 1.137 43 R CA 1.917 57.938 56.100 -0.132 0.000 0.951 43 R CB -0.308 29.937 30.300 -0.092 0.000 0.851 43 R HN 0.525 nan 8.270 nan 0.000 0.434 44 E N 0.322 120.384 120.200 -0.230 0.000 2.038 44 E HA -0.207 4.144 4.350 0.002 0.000 0.195 44 E C 1.908 178.329 176.600 -0.299 0.000 1.000 44 E CA 1.984 58.241 56.400 -0.239 0.000 0.803 44 E CB -0.300 29.241 29.700 -0.265 0.000 0.750 44 E HN 0.144 nan 8.360 nan 0.000 0.448 45 S N -1.006 114.356 115.700 -0.563 0.000 2.370 45 S HA -0.144 4.328 4.470 0.002 0.000 0.226 45 S C 2.023 176.534 174.600 -0.148 0.000 1.033 45 S CA 1.469 59.432 58.200 -0.395 0.000 1.011 45 S CB -0.397 62.522 63.200 -0.468 0.000 0.852 45 S HN 0.184 nan 8.310 nan 0.000 0.457 46 V N 2.302 122.131 119.914 -0.143 0.000 2.515 46 V HA -0.093 4.028 4.120 0.002 0.000 0.250 46 V C 2.768 178.824 176.094 -0.064 0.000 1.058 46 V CA 1.862 64.115 62.300 -0.078 0.000 1.064 46 V CB -0.914 30.868 31.823 -0.069 0.000 0.675 46 V HN 0.797 nan 8.190 nan 0.000 0.461 47 S N 0.341 115.994 115.700 -0.079 0.000 2.461 47 S HA -0.125 4.346 4.470 0.002 0.000 0.228 47 S C 1.782 176.347 174.600 -0.059 0.000 1.005 47 S CA 1.277 59.441 58.200 -0.060 0.000 0.942 47 S CB -0.360 62.804 63.200 -0.059 0.000 0.776 47 S HN 0.730 nan 8.310 nan 0.000 0.514 48 T N -1.639 112.869 114.554 -0.077 0.000 2.985 48 T HA 0.319 4.670 4.350 0.002 0.000 0.254 48 T C 0.332 174.975 174.700 -0.095 0.000 1.021 48 T CA -0.537 61.505 62.100 -0.098 0.000 0.957 48 T CB -0.133 68.641 68.868 -0.157 0.000 1.047 48 T HN 0.226 nan 8.240 nan 0.000 0.511 49 N N 1.352 120.022 118.700 -0.050 0.000 2.328 49 N HA 0.324 5.066 4.740 0.002 0.000 0.299 49 N C -0.305 175.214 175.510 0.015 0.000 1.179 49 N CA -0.567 52.485 53.050 0.002 0.000 0.793 49 N CB 2.229 40.754 38.487 0.062 0.000 1.366 49 N HN -0.074 nan 8.380 nan 0.000 0.493 50 D N 0.567 120.985 120.400 0.030 0.000 2.084 50 D HA -0.006 4.635 4.640 0.002 0.000 0.194 50 D C 0.844 177.158 176.300 0.022 0.000 0.990 50 D CA 1.439 55.452 54.000 0.021 0.000 0.826 50 D CB 0.314 41.128 40.800 0.023 0.000 0.971 50 D HN 0.617 nan 8.370 nan 0.000 0.453 51 I N -2.599 117.992 120.570 0.035 0.000 2.785 51 I HA 0.484 4.656 4.170 0.002 0.000 0.302 51 I C -0.906 175.247 176.117 0.060 0.000 1.069 51 I CA -0.665 60.656 61.300 0.036 0.000 1.045 51 I CB 2.699 40.715 38.000 0.027 0.000 1.236 51 I HN -0.378 nan 8.210 nan 0.000 0.429 52 T N 5.982 120.570 114.554 0.057 0.000 2.812 52 T HA 0.608 4.960 4.350 0.002 0.000 0.282 52 T C -0.349 174.414 174.700 0.105 0.000 0.990 52 T CA -0.264 61.886 62.100 0.083 0.000 0.960 52 T CB 1.264 70.150 68.868 0.031 0.000 0.948 52 T HN 0.403 nan 8.240 nan 0.000 0.438 53 I N 3.017 123.697 120.570 0.183 0.000 2.404 53 I HA 0.523 4.694 4.170 0.002 0.000 0.293 53 I C -0.554 175.758 176.117 0.326 0.000 0.992 53 I CA -1.053 60.388 61.300 0.236 0.000 1.149 53 I CB 1.872 40.009 38.000 0.227 0.000 1.315 53 I HN 0.241 nan 8.210 nan 0.000 0.446 54 V N 4.984 125.038 119.914 0.233 0.000 2.448 54 V HA 0.371 4.493 4.120 0.002 0.000 0.295 54 V C 0.062 176.308 176.094 0.254 0.000 1.025 54 V CA -0.514 61.876 62.300 0.149 0.000 0.859 54 V CB 1.891 33.731 31.823 0.029 0.000 0.988 54 V HN 0.860 nan 8.190 nan 0.000 0.431 55 S N 4.326 120.205 115.700 0.298 0.000 2.525 55 S HA 0.779 5.251 4.470 0.002 0.000 0.290 55 S C -0.818 173.886 174.600 0.172 0.000 1.152 55 S CA -0.679 57.749 58.200 0.379 0.000 1.072 55 S CB 1.850 65.446 63.200 0.661 0.000 1.027 55 S HN 0.408 nan 8.310 nan 0.000 0.500 56 V N 4.162 124.173 119.914 0.162 0.000 2.380 56 V HA 0.631 4.753 4.120 0.002 0.000 0.286 56 V C -1.377 174.889 176.094 0.287 0.000 1.015 56 V CA -0.487 61.879 62.300 0.109 0.000 0.834 56 V CB 0.593 32.392 31.823 -0.040 0.000 1.009 56 V HN 0.884 nan 8.190 nan 0.000 0.428 57 F N 5.249 125.232 119.950 0.055 0.000 2.689 57 F HA 0.583 5.111 4.527 0.002 0.000 0.332 57 F C -0.679 175.136 175.800 0.024 0.000 1.209 57 F CA -0.693 57.336 58.000 0.047 0.000 1.028 57 F CB 1.739 40.740 39.000 0.002 0.000 1.291 57 F HN 0.193 nan 8.300 nan 0.000 0.500 58 V N 5.368 124.899 119.914 -0.639 0.000 2.372 58 V HA 0.139 4.260 4.120 0.002 0.000 0.261 58 V C 0.040 175.612 176.094 -0.869 0.000 1.055 58 V CA -0.460 61.499 62.300 -0.568 0.000 0.930 58 V CB 0.450 32.074 31.823 -0.331 0.000 1.031 58 V HN 0.661 nan 8.190 nan 0.000 0.479 59 N N 8.718 127.074 118.700 -0.574 0.000 2.415 59 N HA 0.222 4.964 4.740 0.002 0.000 0.250 59 N C -0.791 174.686 175.510 -0.055 0.000 1.127 59 N CA -1.965 50.922 53.050 -0.271 0.000 0.945 59 N CB 1.237 39.741 38.487 0.028 0.000 1.196 59 N HN 0.290 nan 8.380 nan 0.000 0.499 60 P HA -0.178 nan 4.420 nan 0.000 0.220 60 P C 1.014 178.335 177.300 0.033 0.000 1.144 60 P CA 1.065 64.215 63.100 0.083 0.000 0.800 60 P CB 0.317 32.010 31.700 -0.011 0.000 0.772 61 L N -0.289 120.890 121.223 -0.074 0.000 2.622 61 L HA -0.043 4.298 4.340 0.002 0.000 0.233 61 L C 1.668 178.479 176.870 -0.098 0.000 1.156 61 L CA 0.711 55.490 54.840 -0.102 0.000 0.866 61 L CB -0.720 41.260 42.059 -0.131 0.000 0.980 61 L HN 0.168 nan 8.230 nan 0.000 0.448 62 Q N -0.895 118.807 119.800 -0.163 0.000 2.470 62 Q HA 0.331 4.672 4.340 0.002 0.000 0.389 62 Q C -0.935 174.834 176.000 -0.385 0.000 0.888 62 Q CA -0.214 55.432 55.803 -0.261 0.000 1.106 62 Q CB 0.251 28.753 28.738 -0.393 0.000 1.368 62 Q HN 0.141 nan 8.270 nan 0.000 0.403 63 F N -0.261 119.682 119.950 -0.011 0.000 2.605 63 F HA 0.603 5.131 4.527 0.002 0.000 0.320 63 F C 0.229 176.018 175.800 -0.017 0.000 1.159 63 F CA -1.103 56.889 58.000 -0.014 0.000 0.999 63 F CB 2.224 41.199 39.000 -0.042 0.000 1.258 63 F HN 0.290 nan 8.300 nan 0.000 0.464 71 A N 0.176 122.921 122.820 -0.125 0.000 2.462 71 A HA 0.271 4.592 4.320 0.002 0.000 0.261 71 A C -0.138 177.438 177.584 -0.014 0.000 1.323 71 A CA -0.142 51.861 52.037 -0.056 0.000 0.913 71 A CB -0.998 17.967 19.000 -0.059 0.000 1.028 71 A HN 0.338 nan 8.150 nan 0.000 0.511 72 Y N 1.290 121.502 120.300 -0.147 0.000 2.597 72 Y HA 0.278 4.829 4.550 0.002 0.000 0.336 72 Y C -2.066 173.821 175.900 -0.022 0.000 1.216 72 Y CA -1.376 56.682 58.100 -0.070 0.000 1.463 72 Y CB 0.305 38.736 38.460 -0.049 0.000 1.303 72 Y HN 0.190 nan 8.280 nan 0.000 0.576 73 P HA 0.104 nan 4.420 nan 0.000 0.264 73 P C -1.324 176.031 177.300 0.092 0.000 1.193 73 P CA 0.521 63.575 63.100 -0.076 0.000 0.763 73 P CB 0.391 31.972 31.700 -0.198 0.000 0.810 74 R N 3.120 123.661 120.500 0.069 0.000 2.468 74 R HA 0.231 4.573 4.340 0.002 0.000 0.302 74 R C -0.236 176.088 176.300 0.039 0.000 1.041 74 R CA -0.495 55.656 56.100 0.085 0.000 0.899 74 R CB 1.494 31.854 30.300 0.100 0.000 1.167 74 R HN 0.519 nan 8.270 nan 0.000 0.483 75 Q N 2.725 122.535 119.800 0.017 0.000 3.230 75 Q HA 0.146 4.487 4.340 0.002 0.000 0.303 75 Q C 0.132 176.105 176.000 -0.045 0.000 0.884 75 Q CA -0.338 55.461 55.803 -0.007 0.000 0.859 75 Q CB 0.789 29.525 28.738 -0.005 0.000 1.432 75 Q HN 0.500 nan 8.270 nan 0.000 0.403 76 I N 2.348 122.870 120.570 -0.079 0.000 2.208 76 I HA -0.299 3.873 4.170 0.002 0.000 0.245 76 I C 1.964 178.023 176.117 -0.096 0.000 1.097 76 I CA 2.191 63.390 61.300 -0.169 0.000 1.363 76 I CB -0.007 37.819 38.000 -0.291 0.000 1.051 76 I HN 0.657 nan 8.210 nan 0.000 0.413 77 D N 0.116 120.489 120.400 -0.046 0.000 2.182 77 D HA -0.301 4.340 4.640 0.002 0.000 0.201 77 D C 1.989 178.275 176.300 -0.024 0.000 0.986 77 D CA 1.316 55.302 54.000 -0.024 0.000 0.847 77 D CB -0.477 40.319 40.800 -0.007 0.000 0.942 77 D HN 0.434 nan 8.370 nan 0.000 0.467 78 K N 0.416 120.800 120.400 -0.026 0.000 2.186 78 K HA -0.074 4.248 4.320 0.002 0.000 0.202 78 K C 1.482 178.065 176.600 -0.029 0.000 1.052 78 K CA 0.693 56.968 56.287 -0.020 0.000 0.965 78 K CB 0.310 32.802 32.500 -0.013 0.000 0.746 78 K HN -0.084 nan 8.250 nan 0.000 0.457 79 D N 1.175 121.546 120.400 -0.048 0.000 2.183 79 D HA -0.154 4.488 4.640 0.002 0.000 0.203 79 D C 1.823 178.090 176.300 -0.056 0.000 0.969 79 D CA 0.400 54.362 54.000 -0.062 0.000 0.842 79 D CB 0.051 40.794 40.800 -0.095 0.000 0.957 79 D HN 0.141 nan 8.370 nan 0.000 0.484 80 L N 1.642 122.833 121.223 -0.053 0.000 1.994 80 L HA -0.157 4.184 4.340 0.002 0.000 0.208 80 L C 1.882 178.740 176.870 -0.021 0.000 1.071 80 L CA 1.863 56.683 54.840 -0.034 0.000 0.745 80 L CB -0.635 41.408 42.059 -0.027 0.000 0.892 80 L HN 0.022 nan 8.230 nan 0.000 0.431 81 E N -0.354 119.835 120.200 -0.018 0.000 2.106 81 E HA -0.223 4.128 4.350 0.002 0.000 0.192 81 E C 2.358 178.949 176.600 -0.014 0.000 0.984 81 E CA 0.844 57.237 56.400 -0.012 0.000 0.806 81 E CB -0.068 29.626 29.700 -0.009 0.000 0.750 81 E HN 0.481 nan 8.360 nan 0.000 0.458 82 L N 0.505 121.717 121.223 -0.018 0.000 2.042 82 L HA -0.167 4.174 4.340 0.002 0.000 0.210 82 L C 2.487 179.344 176.870 -0.021 0.000 1.076 82 L CA 0.819 55.649 54.840 -0.017 0.000 0.749 82 L CB -0.144 41.904 42.059 -0.018 0.000 0.893 82 L HN 0.070 nan 8.230 nan 0.000 0.432 83 V N -1.848 118.049 119.914 -0.027 0.000 3.235 83 V HA -0.125 3.997 4.120 0.002 0.000 0.259 83 V C 2.306 178.389 176.094 -0.019 0.000 1.133 83 V CA 1.371 63.654 62.300 -0.029 0.000 1.128 83 V CB 0.550 32.352 31.823 -0.035 0.000 0.757 83 V HN 0.390 nan 8.190 nan 0.000 0.469 84 S N 0.006 115.698 115.700 -0.013 0.000 2.355 84 S HA -0.204 4.268 4.470 0.002 0.000 0.222 84 S C 1.878 176.472 174.600 -0.010 0.000 1.031 84 S CA 1.523 59.718 58.200 -0.008 0.000 0.993 84 S CB -0.341 62.857 63.200 -0.004 0.000 0.859 84 S HN 0.791 nan 8.310 nan 0.000 0.453 85 E N 1.092 121.285 120.200 -0.012 0.000 2.333 85 E HA -0.146 4.205 4.350 0.002 0.000 0.200 85 E C 1.019 177.609 176.600 -0.016 0.000 1.010 85 E CA 0.955 57.348 56.400 -0.012 0.000 0.841 85 E CB 0.059 29.753 29.700 -0.011 0.000 0.757 85 E HN 0.349 nan 8.360 nan 0.000 0.508 86 V N -0.372 119.530 119.914 -0.021 0.000 3.621 86 V HA 0.198 4.320 4.120 0.002 0.000 0.285 86 V C 1.252 177.328 176.094 -0.029 0.000 1.346 86 V CA 0.634 62.916 62.300 -0.028 0.000 1.104 86 V CB 0.573 32.373 31.823 -0.038 0.000 0.913 86 V HN 0.448 nan 8.190 nan 0.000 0.432 87 G N 0.712 109.500 108.800 -0.021 0.000 2.131 87 G HA2 -0.106 3.856 3.960 0.002 0.000 0.223 87 G HA3 -0.106 3.856 3.960 0.002 0.000 0.223 87 G C 0.281 175.174 174.900 -0.013 0.000 0.990 87 G CA 0.063 45.153 45.100 -0.016 0.000 0.671 87 G HN 0.961 nan 8.290 nan 0.000 0.521 88 A N -0.160 122.654 122.820 -0.011 0.000 2.483 88 A HA 0.537 4.858 4.320 0.002 0.000 0.238 88 A C 1.188 178.781 177.584 0.015 0.000 1.070 88 A CA 0.886 52.923 52.037 0.001 0.000 0.770 88 A CB 0.334 19.335 19.000 0.001 0.000 1.008 88 A HN 0.264 nan 8.150 nan 0.000 0.497 89 D N 0.506 120.923 120.400 0.028 0.000 2.201 89 D HA 0.176 4.817 4.640 0.002 0.000 0.209 89 D C 0.218 176.544 176.300 0.044 0.000 0.961 89 D CA 1.323 55.341 54.000 0.031 0.000 0.861 89 D CB 0.236 41.054 40.800 0.031 0.000 0.997 89 D HN 0.536 nan 8.370 nan 0.000 0.486 90 I N 0.519 121.128 120.570 0.064 0.000 2.802 90 I HA 0.199 4.370 4.170 0.002 0.000 0.298 90 I C -1.083 175.107 176.117 0.121 0.000 1.176 90 I CA -0.813 60.540 61.300 0.087 0.000 1.025 90 I CB 3.499 41.553 38.000 0.090 0.000 1.243 90 I HN -0.383 nan 8.210 nan 0.000 0.424 91 V N 4.928 124.922 119.914 0.134 0.000 2.378 91 V HA 0.323 4.444 4.120 0.002 0.000 0.288 91 V C -0.844 175.401 176.094 0.251 0.000 1.016 91 V CA -0.559 61.834 62.300 0.154 0.000 0.840 91 V CB 1.641 33.506 31.823 0.070 0.000 0.994 91 V HN 0.430 nan 8.190 nan 0.000 0.431 92 F N 5.704 125.735 119.950 0.135 0.000 2.404 92 F HA 0.543 5.072 4.527 0.002 0.000 0.358 92 F C -0.078 175.851 175.800 0.214 0.000 1.120 92 F CA -0.589 57.493 58.000 0.137 0.000 1.144 92 F CB 0.555 39.621 39.000 0.109 0.000 1.133 92 F HN 0.623 nan 8.300 nan 0.000 0.495 93 H N 7.530 126.418 119.070 -0.304 0.000 2.380 93 H HA 0.428 4.986 4.556 0.002 0.000 0.231 93 H C -2.837 172.285 175.328 -0.343 0.000 1.415 93 H CA -2.657 53.228 56.048 -0.272 0.000 1.433 93 H CB 0.400 30.128 29.762 -0.057 0.000 1.544 93 H HN 0.358 nan 8.280 nan 0.000 0.503 94 P HA 0.279 nan 4.420 nan 0.000 0.278 94 P C -0.246 176.907 177.300 -0.244 0.000 1.238 94 P CA -0.461 62.309 63.100 -0.549 0.000 0.794 94 P CB 1.590 32.795 31.700 -0.824 0.000 0.955 95 A N 2.890 125.621 122.820 -0.149 0.000 2.386 95 A HA 0.189 4.510 4.320 0.002 0.000 0.248 95 A C 1.651 179.314 177.584 0.130 0.000 1.082 95 A CA -0.458 51.567 52.037 -0.020 0.000 0.789 95 A CB -0.191 18.790 19.000 -0.032 0.000 1.025 95 A HN 0.377 nan 8.150 nan 0.000 0.490 96 V N 1.581 121.628 119.914 0.222 0.000 2.332 96 V HA -0.218 3.904 4.120 0.002 0.000 0.248 96 V C 2.407 178.647 176.094 0.244 0.000 1.055 96 V CA 2.369 64.873 62.300 0.340 0.000 1.038 96 V CB -0.976 30.991 31.823 0.238 0.000 0.651 96 V HN 0.993 nan 8.190 nan 0.000 0.450 97 E N -0.065 120.216 120.200 0.136 0.000 2.418 97 E HA -0.209 4.142 4.350 0.002 0.000 0.197 97 E C 1.519 178.151 176.600 0.054 0.000 1.026 97 E CA 1.141 57.602 56.400 0.102 0.000 0.862 97 E CB -0.261 29.479 29.700 0.066 0.000 0.799 97 E HN 0.601 nan 8.360 nan 0.000 0.518 98 D N 0.672 121.082 120.400 0.017 0.000 2.149 98 D HA -0.030 4.611 4.640 0.002 0.000 0.206 98 D C 1.896 178.140 176.300 -0.094 0.000 0.967 98 D CA 0.743 54.724 54.000 -0.032 0.000 0.848 98 D CB 0.119 40.889 40.800 -0.049 0.000 0.998 98 D HN -0.012 nan 8.370 nan 0.000 0.474 99 M N -0.457 119.032 119.600 -0.185 0.000 2.132 99 M HA -0.115 4.366 4.480 0.002 0.000 0.263 99 M C 0.361 176.357 176.300 -0.506 0.000 1.065 99 M CA 1.081 56.119 55.300 -0.438 0.000 1.122 99 M CB -0.583 31.569 32.600 -0.745 0.000 1.365 99 M HN 0.055 nan 8.290 nan 0.000 0.411 100 Y N -0.866 119.458 120.300 0.041 0.000 2.747 100 Y HA 0.253 4.805 4.550 0.003 0.000 0.362 100 Y C -1.589 174.333 175.900 0.037 0.000 1.026 100 Y CA -1.970 56.159 58.100 0.049 0.000 1.135 100 Y CB -0.205 38.302 38.460 0.079 0.000 1.175 100 Y HN 0.144 nan 8.280 nan 0.000 0.643 101 P HA -0.258 nan 4.420 nan 0.000 0.219 101 P C 1.145 178.495 177.300 0.083 0.000 1.161 101 P CA 2.470 65.613 63.100 0.071 0.000 0.909 101 P CB 0.461 32.185 31.700 0.040 0.000 0.793 102 G N -2.832 106.024 108.800 0.094 0.000 3.481 102 G HA2 0.184 4.145 3.960 0.002 0.000 0.180 102 G HA3 0.184 4.145 3.960 0.002 0.000 0.180 102 G C -1.041 173.906 174.900 0.079 0.000 1.345 102 G CA -0.288 44.856 45.100 0.073 0.000 1.104 102 G HN -0.090 nan 8.290 nan 0.000 0.749 103 E N 1.522 121.757 120.200 0.059 0.000 2.151 103 E HA 0.399 4.750 4.350 0.002 0.000 0.275 103 E C -0.496 176.141 176.600 0.061 0.000 0.936 103 E CA -0.683 55.747 56.400 0.050 0.000 0.777 103 E CB 2.191 31.909 29.700 0.031 0.000 1.108 103 E HN 0.086 nan 8.360 nan 0.000 0.401 104 L N 1.881 123.147 121.223 0.073 0.000 2.540 104 L HA 0.046 4.388 4.340 0.002 0.000 0.276 104 L C 1.584 178.482 176.870 0.048 0.000 1.212 104 L CA 0.924 55.811 54.840 0.079 0.000 0.893 104 L CB 0.143 42.257 42.059 0.093 0.000 1.138 104 L HN 0.776 nan 8.230 nan 0.000 0.491 105 G N 4.556 113.380 108.800 0.040 0.000 2.986 105 G HA2 0.187 4.148 3.960 0.002 0.000 0.213 105 G HA3 0.187 4.148 3.960 0.002 0.000 0.213 105 G C 0.512 175.425 174.900 0.021 0.000 1.156 105 G CA 0.022 45.138 45.100 0.025 0.000 0.763 105 G HN 0.371 nan 8.290 nan 0.000 0.547 106 I N 0.641 121.228 120.570 0.028 0.000 2.785 106 I HA 0.471 4.642 4.170 0.002 0.000 0.302 106 I C -1.554 174.587 176.117 0.040 0.000 1.069 106 I CA -1.255 60.058 61.300 0.023 0.000 1.045 106 I CB 1.918 39.923 38.000 0.009 0.000 1.236 106 I HN -0.091 nan 8.210 nan 0.000 0.429 107 D N 2.758 123.182 120.400 0.041 0.000 2.787 107 D HA 0.522 5.164 4.640 0.002 0.000 0.246 107 D C -0.891 175.452 176.300 0.072 0.000 1.150 107 D CA -0.252 53.780 54.000 0.054 0.000 0.864 107 D CB 2.753 43.578 40.800 0.040 0.000 1.481 107 D HN 0.064 nan 8.370 nan 0.000 0.509 108 V N 2.883 122.854 119.914 0.096 0.000 2.398 108 V HA 0.457 4.579 4.120 0.002 0.000 0.286 108 V C -0.096 176.053 176.094 0.091 0.000 1.026 108 V CA -0.506 61.874 62.300 0.133 0.000 0.868 108 V CB 1.295 33.237 31.823 0.199 0.000 0.982 108 V HN 0.408 nan 8.190 nan 0.000 0.443 109 K N 3.206 123.654 120.400 0.080 0.000 2.426 109 K HA 0.676 4.997 4.320 0.002 0.000 0.251 109 K C -1.388 175.229 176.600 0.029 0.000 0.941 109 K CA -0.836 55.481 56.287 0.049 0.000 0.808 109 K CB 2.855 35.380 32.500 0.042 0.000 1.265 109 K HN 0.390 nan 8.250 nan 0.000 0.432 110 V N 2.026 121.952 119.914 0.019 0.000 2.546 110 V HA 0.237 4.359 4.120 0.002 0.000 0.284 110 V C 0.985 177.075 176.094 -0.008 0.000 1.050 110 V CA -0.170 62.122 62.300 -0.013 0.000 0.981 110 V CB 1.198 33.016 31.823 -0.008 0.000 0.990 110 V HN 1.020 nan 8.190 nan 0.000 0.474 111 G N 4.497 113.279 108.800 -0.029 0.000 3.086 111 G HA2 0.227 4.189 3.960 0.002 0.000 0.159 111 G HA3 0.227 4.189 3.960 0.002 0.000 0.159 111 G C -1.291 173.591 174.900 -0.030 0.000 1.654 111 G CA -0.126 44.962 45.100 -0.021 0.000 1.078 111 G HN 0.603 nan 8.290 nan 0.000 0.558 112 P HA -0.130 nan 4.420 nan 0.000 0.217 112 P C 2.039 179.301 177.300 -0.063 0.000 1.158 112 P CA 1.050 64.127 63.100 -0.039 0.000 0.887 112 P CB -0.068 31.607 31.700 -0.041 0.000 0.792 113 L N -1.882 119.277 121.223 -0.106 0.000 2.351 113 L HA -0.183 4.159 4.340 0.002 0.000 0.220 113 L C 2.072 178.835 176.870 -0.177 0.000 1.127 113 L CA 1.173 55.910 54.840 -0.171 0.000 0.786 113 L CB -0.729 41.189 42.059 -0.235 0.000 0.914 113 L HN 0.013 nan 8.230 nan 0.000 0.443 114 A N -1.499 121.272 122.820 -0.082 0.000 2.238 114 A HA -0.027 4.294 4.320 0.002 0.000 0.210 114 A C 1.492 179.117 177.584 0.068 0.000 1.179 114 A CA 0.524 52.578 52.037 0.028 0.000 0.827 114 A CB -0.067 18.994 19.000 0.101 0.000 0.856 114 A HN 0.263 nan 8.150 nan 0.000 0.488 115 D N -1.059 119.352 120.400 0.019 0.000 2.269 115 D HA 0.071 4.713 4.640 0.002 0.000 0.220 115 D C 0.900 177.217 176.300 0.029 0.000 0.962 115 D CA 0.394 54.414 54.000 0.032 0.000 0.884 115 D CB -0.165 40.647 40.800 0.020 0.000 1.023 115 D HN 0.101 nan 8.370 nan 0.000 0.484 116 V N 2.559 122.472 119.914 -0.002 0.000 2.814 116 V HA -0.084 4.038 4.120 0.002 0.000 0.307 116 V C 1.080 177.168 176.094 -0.010 0.000 1.089 116 V CA 0.231 62.528 62.300 -0.005 0.000 1.212 116 V CB -0.307 31.484 31.823 -0.053 0.000 0.912 116 V HN 0.332 nan 8.190 nan 0.000 0.497 117 L N 1.194 122.428 121.223 0.018 0.000 4.438 117 L HA -0.354 3.987 4.340 0.002 0.000 0.053 117 L C 1.740 178.645 176.870 0.059 0.000 3.682 117 L CA 1.542 56.399 54.840 0.027 0.000 1.233 117 L CB -1.989 40.035 42.059 -0.058 0.000 3.182 117 L HN 0.770 nan 8.230 nan 0.000 0.885 118 E N 0.726 120.972 120.200 0.076 0.000 2.148 118 E HA 0.001 4.353 4.350 0.002 0.000 0.259 118 E C 1.625 178.304 176.600 0.133 0.000 0.874 118 E CA 1.734 58.207 56.400 0.121 0.000 1.367 118 E CB -1.104 28.728 29.700 0.220 0.000 0.891 118 E HN 0.679 nan 8.360 nan 0.000 0.598 119 G N 0.619 109.562 108.800 0.238 0.000 3.356 119 G HA2 -0.452 3.510 3.960 0.002 0.000 0.377 119 G HA3 -0.452 3.510 3.960 0.002 0.000 0.377 119 G C 1.644 176.606 174.900 0.104 0.000 2.038 119 G CA 3.019 48.243 45.100 0.207 0.000 2.303 119 G HN 0.967 nan 8.290 nan 0.000 0.974 120 A N -0.199 122.669 122.820 0.080 0.000 2.245 120 A HA 0.031 4.352 4.320 0.002 0.000 0.217 120 A C 2.183 179.793 177.584 0.044 0.000 1.171 120 A CA 2.282 54.352 52.037 0.055 0.000 0.688 120 A CB -0.308 18.721 19.000 0.049 0.000 0.781 120 A HN 0.629 nan 8.150 nan 0.000 0.479 121 K N -1.805 118.621 120.400 0.043 0.000 2.354 121 K HA 0.155 4.476 4.320 0.002 0.000 0.194 121 K C 0.981 177.585 176.600 0.007 0.000 1.045 121 K CA 0.243 56.545 56.287 0.025 0.000 1.026 121 K CB 0.563 33.078 32.500 0.026 0.000 0.866 121 K HN 0.294 nan 8.250 nan 0.000 0.530 122 R N 1.813 122.317 120.500 0.006 0.000 2.684 122 R HA 0.144 4.485 4.340 0.002 0.000 0.252 122 R C -2.841 173.465 176.300 0.009 0.000 1.628 122 R CA -1.367 54.720 56.100 -0.021 0.000 1.622 122 R CB 0.760 30.998 30.300 -0.102 0.000 1.418 122 R HN -0.120 nan 8.270 nan 0.000 0.697 123 P HA 0.005 nan 4.420 nan 0.000 0.261 123 P C 0.523 177.843 177.300 0.033 0.000 1.183 123 P CA 1.693 64.817 63.100 0.040 0.000 0.761 123 P CB 0.952 32.672 31.700 0.032 0.000 0.785 124 G N 2.552 111.378 108.800 0.043 0.000 2.157 124 G HA2 -0.319 3.642 3.960 0.002 0.000 0.248 124 G HA3 -0.319 3.642 3.960 0.002 0.000 0.248 124 G C 0.880 175.764 174.900 -0.027 0.000 0.979 124 G CA 0.682 45.794 45.100 0.019 0.000 0.650 124 G HN 0.696 nan 8.290 nan 0.000 0.529 125 H N -0.240 118.736 119.070 -0.156 0.000 2.326 125 H HA 0.169 4.727 4.556 0.002 0.000 0.301 125 H C 2.177 177.306 175.328 -0.331 0.000 1.081 125 H CA 2.060 57.916 56.048 -0.320 0.000 1.334 125 H CB -0.343 29.090 29.762 -0.548 0.000 1.385 125 H HN 0.457 nan 8.280 nan 0.000 0.504 126 F N 0.271 120.101 119.950 -0.200 0.000 2.661 126 F HA -0.036 4.492 4.527 0.002 0.000 0.298 126 F C 1.806 177.502 175.800 -0.173 0.000 1.137 126 F CA 0.415 58.274 58.000 -0.236 0.000 1.454 126 F CB 0.179 39.116 39.000 -0.105 0.000 1.103 126 F HN 0.213 nan 8.300 nan 0.000 0.577 127 D N 0.087 120.495 120.400 0.013 0.000 2.144 127 D HA -0.108 4.533 4.640 0.002 0.000 0.200 127 D C 2.495 178.783 176.300 -0.020 0.000 0.978 127 D CA 1.366 55.373 54.000 0.012 0.000 0.833 127 D CB -0.759 40.050 40.800 0.014 0.000 0.961 127 D HN 0.309 nan 8.370 nan 0.000 0.470 128 G N 0.557 109.300 108.800 -0.094 0.000 2.421 128 G HA2 -0.145 3.816 3.960 0.002 0.000 0.217 128 G HA3 -0.145 3.816 3.960 0.002 0.000 0.217 128 G C 1.851 176.706 174.900 -0.075 0.000 1.143 128 G CA 0.403 45.449 45.100 -0.089 0.000 0.784 128 G HN 0.200 nan 8.290 nan 0.000 0.541 129 V N 1.199 121.022 119.914 -0.152 0.000 2.270 129 V HA -0.190 3.931 4.120 0.002 0.000 0.245 129 V C 3.211 179.295 176.094 -0.017 0.000 1.043 129 V CA 1.901 64.152 62.300 -0.081 0.000 1.014 129 V CB -0.390 31.399 31.823 -0.057 0.000 0.645 129 V HN 0.383 nan 8.190 nan 0.000 0.447 130 V N -2.140 117.763 119.914 -0.017 0.000 2.407 130 V HA -0.243 3.879 4.120 0.002 0.000 0.248 130 V C 2.229 178.335 176.094 0.020 0.000 1.055 130 V CA 2.550 64.828 62.300 -0.038 0.000 1.049 130 V CB -1.669 30.119 31.823 -0.057 0.000 0.662 130 V HN 0.539 nan 8.190 nan 0.000 0.455 131 T N 0.293 114.887 114.554 0.067 0.000 2.652 131 T HA -0.195 4.156 4.350 0.002 0.000 0.267 131 T C 1.966 176.743 174.700 0.129 0.000 1.039 131 T CA 2.134 64.311 62.100 0.129 0.000 1.153 131 T CB -0.451 68.512 68.868 0.157 0.000 0.863 131 T HN 0.360 nan 8.240 nan 0.000 0.428 132 V N 0.917 120.914 119.914 0.139 0.000 2.453 132 V HA -0.091 4.030 4.120 0.002 0.000 0.247 132 V C 2.457 178.574 176.094 0.038 0.000 1.048 132 V CA 1.242 63.628 62.300 0.144 0.000 1.049 132 V CB -0.307 31.674 31.823 0.262 0.000 0.672 132 V HN 0.331 nan 8.190 nan 0.000 0.457 133 V N 0.828 120.717 119.914 -0.041 0.000 2.358 133 V HA -0.229 3.893 4.120 0.002 0.000 0.246 133 V C 2.376 178.188 176.094 -0.469 0.000 1.047 133 V CA 2.409 64.547 62.300 -0.270 0.000 1.035 133 V CB -1.031 30.592 31.823 -0.334 0.000 0.658 133 V HN 0.730 nan 8.190 nan 0.000 0.452 134 N N 0.607 119.192 118.700 -0.192 0.000 2.104 134 N HA -0.206 4.535 4.740 0.002 0.000 0.190 134 N C 1.749 177.290 175.510 0.051 0.000 1.024 134 N CA 1.780 54.843 53.050 0.021 0.000 0.853 134 N CB -0.173 38.488 38.487 0.290 0.000 1.008 134 N HN 0.486 nan 8.380 nan 0.000 0.424 135 K N -0.143 120.268 120.400 0.018 0.000 2.057 135 K HA -0.006 4.315 4.320 0.002 0.000 0.206 135 K C 2.083 178.669 176.600 -0.023 0.000 1.050 135 K CA 0.950 57.236 56.287 -0.002 0.000 0.935 135 K CB -0.198 32.265 32.500 -0.062 0.000 0.715 135 K HN 0.179 nan 8.250 nan 0.000 0.439 136 L N 0.171 121.378 121.223 -0.028 0.000 2.042 136 L HA -0.157 4.184 4.340 0.002 0.000 0.210 136 L C 2.291 179.153 176.870 -0.013 0.000 1.076 136 L CA 1.430 56.269 54.840 -0.001 0.000 0.749 136 L CB -0.392 41.784 42.059 0.195 0.000 0.893 136 L HN 0.200 nan 8.230 nan 0.000 0.432 137 F N -0.162 119.716 119.950 -0.120 0.000 2.216 137 F HA -0.199 4.330 4.527 0.002 0.000 0.300 137 F C 2.213 177.918 175.800 -0.158 0.000 1.085 137 F CA 0.314 58.188 58.000 -0.209 0.000 1.326 137 F CB -0.183 38.579 39.000 -0.397 0.000 1.027 137 F HN 0.252 nan 8.300 nan 0.000 0.497 138 N N 0.513 119.283 118.700 0.117 0.000 2.457 138 N HA -0.016 4.725 4.740 0.002 0.000 0.180 138 N C 1.658 177.139 175.510 -0.049 0.000 1.050 138 N CA 0.765 53.856 53.050 0.068 0.000 0.906 138 N CB 0.008 38.553 38.487 0.096 0.000 0.968 138 N HN 0.337 nan 8.380 nan 0.000 0.445 139 I N -0.443 120.055 120.570 -0.121 0.000 2.429 139 I HA -0.075 4.096 4.170 0.002 0.000 0.247 139 I C 1.639 177.552 176.117 -0.340 0.000 1.099 139 I CA 0.584 61.742 61.300 -0.237 0.000 1.422 139 I CB 0.164 37.981 38.000 -0.305 0.000 1.112 139 I HN -0.150 nan 8.210 nan 0.000 0.430 140 V N 0.051 119.718 119.914 -0.412 0.000 3.235 140 V HA -0.006 4.115 4.120 0.002 0.000 0.259 140 V C 1.206 177.110 176.094 -0.316 0.000 1.133 140 V CA 0.339 62.346 62.300 -0.487 0.000 1.128 140 V CB -0.481 30.801 31.823 -0.901 0.000 0.757 140 V HN 0.484 nan 8.190 nan 0.000 0.469 141 M N 0.025 119.491 119.600 -0.222 0.000 2.169 141 M HA -0.138 4.343 4.480 0.002 0.000 0.196 141 M C -2.057 174.149 176.300 -0.156 0.000 0.355 141 M CA 0.140 55.351 55.300 -0.149 0.000 0.396 141 M CB -1.594 30.936 32.600 -0.116 0.000 1.125 141 M HN 0.244 nan 8.290 nan 0.000 0.939 142 P HA 0.073 nan 4.420 nan 0.000 0.274 142 P C -0.200 177.000 177.300 -0.166 0.000 1.237 142 P CA 0.023 63.047 63.100 -0.127 0.000 0.793 142 P CB 0.870 32.531 31.700 -0.065 0.000 0.977 143 D N -0.147 120.192 120.400 -0.102 0.000 2.262 143 D HA 0.013 4.655 4.640 0.002 0.000 0.212 143 D C -0.045 175.929 176.300 -0.544 0.000 0.964 143 D CA 1.552 55.389 54.000 -0.272 0.000 0.875 143 D CB 0.158 40.883 40.800 -0.125 0.000 0.996 143 D HN 0.417 nan 8.370 nan 0.000 0.497 144 Y N -0.156 120.084 120.300 -0.100 0.000 2.442 144 Y HA 0.559 5.110 4.550 0.002 0.000 0.344 144 Y C -0.247 175.522 175.900 -0.217 0.000 0.976 144 Y CA -1.173 56.804 58.100 -0.206 0.000 1.040 144 Y CB 2.179 40.506 38.460 -0.223 0.000 1.228 144 Y HN -0.219 nan 8.280 nan 0.000 0.451 145 A N 2.481 125.194 122.820 -0.177 0.000 2.356 145 A HA 0.794 5.115 4.320 0.002 0.000 0.310 145 A C -2.050 175.412 177.584 -0.203 0.000 1.075 145 A CA -0.730 51.294 52.037 -0.022 0.000 0.746 145 A CB 0.543 19.678 19.000 0.225 0.000 1.221 145 A HN 0.693 nan 8.150 nan 0.000 0.443 146 Y N 0.985 121.228 120.300 -0.095 0.000 2.331 146 Y HA 0.666 5.218 4.550 0.002 0.000 0.338 146 Y C -0.592 175.070 175.900 -0.397 0.000 0.992 146 Y CA -0.183 57.857 58.100 -0.100 0.000 1.121 146 Y CB 1.453 39.856 38.460 -0.095 0.000 1.184 146 Y HN 0.575 nan 8.280 nan 0.000 0.469 147 F N 0.284 120.334 119.950 0.167 0.000 2.588 147 F HA 0.669 5.198 4.527 0.002 0.000 0.314 147 F C 0.587 176.452 175.800 0.108 0.000 1.069 147 F CA -1.430 56.643 58.000 0.121 0.000 0.931 147 F CB 1.773 40.832 39.000 0.098 0.000 1.260 147 F HN 0.541 nan 8.300 nan 0.000 0.465 148 G N 1.035 109.991 108.800 0.260 0.000 2.415 148 G HA2 0.285 4.247 3.960 0.002 0.000 0.269 148 G HA3 0.285 4.247 3.960 0.002 0.000 0.269 148 G C 0.280 175.275 174.900 0.158 0.000 1.209 148 G CA -0.519 44.680 45.100 0.165 0.000 0.835 148 G HN 0.746 nan 8.290 nan 0.000 0.534 149 K N 1.075 121.542 120.400 0.112 0.000 2.366 149 K HA -0.029 4.292 4.320 0.002 0.000 0.198 149 K C 2.284 178.939 176.600 0.092 0.000 1.044 149 K CA 0.403 56.739 56.287 0.082 0.000 0.973 149 K CB 0.142 32.671 32.500 0.048 0.000 0.767 149 K HN 0.562 nan 8.250 nan 0.000 0.475 150 K N 1.595 122.054 120.400 0.097 0.000 2.034 150 K HA -0.199 4.122 4.320 0.002 0.000 0.214 150 K C 0.583 177.255 176.600 0.120 0.000 1.051 150 K CA 1.673 58.024 56.287 0.106 0.000 0.931 150 K CB -0.042 32.509 32.500 0.086 0.000 0.715 150 K HN -0.034 nan 8.250 nan 0.000 0.446 151 D N -0.308 120.157 120.400 0.109 0.000 2.522 151 D HA 0.155 4.797 4.640 0.002 0.000 0.218 151 D C 0.356 176.667 176.300 0.017 0.000 1.149 151 D CA 0.050 54.104 54.000 0.091 0.000 0.981 151 D CB 1.120 42.006 40.800 0.143 0.000 1.041 151 D HN 0.312 nan 8.370 nan 0.000 0.518 152 A N 3.411 126.183 122.820 -0.080 0.000 1.972 152 A HA -0.208 4.114 4.320 0.002 0.000 0.219 152 A C 1.958 179.399 177.584 -0.237 0.000 1.169 152 A CA 1.291 53.200 52.037 -0.213 0.000 0.635 152 A CB -0.347 18.247 19.000 -0.678 0.000 0.810 152 A HN 0.614 nan 8.150 nan 0.000 0.446 153 Q N -0.708 118.901 119.800 -0.318 0.000 2.084 153 Q HA -0.257 4.085 4.340 0.002 0.000 0.202 153 Q C 2.297 178.030 176.000 -0.444 0.000 0.978 153 Q CA 1.811 57.376 55.803 -0.395 0.000 0.844 153 Q CB -0.188 28.326 28.738 -0.373 0.000 0.898 153 Q HN 0.817 nan 8.270 nan 0.000 0.426 154 Q N -0.064 119.572 119.800 -0.273 0.000 2.084 154 Q HA -0.196 4.145 4.340 0.002 0.000 0.202 154 Q C 2.168 178.032 176.000 -0.226 0.000 0.978 154 Q CA 1.322 57.005 55.803 -0.200 0.000 0.844 154 Q CB -0.090 28.717 28.738 0.115 0.000 0.898 154 Q HN 0.431 nan 8.270 nan 0.000 0.426 155 L N 0.685 121.822 121.223 -0.144 0.000 2.017 155 L HA -0.129 4.212 4.340 0.002 0.000 0.208 155 L C 2.280 179.053 176.870 -0.162 0.000 1.073 155 L CA 2.212 56.969 54.840 -0.139 0.000 0.745 155 L CB -0.791 41.280 42.059 0.021 0.000 0.894 155 L HN 0.264 nan 8.230 nan 0.000 0.432 156 A N -0.324 122.398 122.820 -0.164 0.000 1.883 156 A HA -0.220 4.101 4.320 0.002 0.000 0.217 156 A C 2.289 179.678 177.584 -0.325 0.000 1.186 156 A CA 2.241 54.084 52.037 -0.324 0.000 0.624 156 A CB -0.937 17.766 19.000 -0.494 0.000 0.822 156 A HN 0.517 nan 8.150 nan 0.000 0.444 157 I N -0.592 119.767 120.570 -0.353 0.000 2.179 157 I HA -0.215 3.956 4.170 0.002 0.000 0.242 157 I C 2.376 178.319 176.117 -0.290 0.000 1.088 157 I CA 1.164 62.260 61.300 -0.339 0.000 1.357 157 I CB -0.289 37.456 38.000 -0.425 0.000 1.051 157 I HN 0.166 nan 8.210 nan 0.000 0.409 158 V N 0.693 120.419 119.914 -0.313 0.000 2.295 158 V HA -0.284 3.837 4.120 0.002 0.000 0.246 158 V C 2.343 178.307 176.094 -0.217 0.000 1.049 158 V CA 1.915 64.022 62.300 -0.322 0.000 1.024 158 V CB -0.655 30.813 31.823 -0.592 0.000 0.648 158 V HN 0.435 nan 8.190 nan 0.000 0.447 159 E N -0.364 119.714 120.200 -0.203 0.000 2.085 159 E HA -0.322 4.029 4.350 0.002 0.000 0.194 159 E C 2.255 178.776 176.600 -0.131 0.000 0.994 159 E CA 1.539 57.863 56.400 -0.127 0.000 0.801 159 E CB -0.140 29.494 29.700 -0.109 0.000 0.743 159 E HN 0.544 nan 8.360 nan 0.000 0.453 160 Q N 0.682 120.372 119.800 -0.184 0.000 2.084 160 Q HA -0.170 4.171 4.340 0.002 0.000 0.202 160 Q C 2.028 177.905 176.000 -0.205 0.000 0.978 160 Q CA 1.475 57.167 55.803 -0.184 0.000 0.844 160 Q CB -0.187 28.424 28.738 -0.213 0.000 0.898 160 Q HN 0.212 nan 8.270 nan 0.000 0.426 161 M N -0.650 118.794 119.600 -0.260 0.000 2.117 161 M HA -0.116 4.365 4.480 0.002 0.000 0.262 161 M C 1.744 177.909 176.300 -0.224 0.000 1.065 161 M CA 1.271 56.321 55.300 -0.416 0.000 1.114 161 M CB -0.270 32.085 32.600 -0.407 0.000 1.361 161 M HN 0.214 nan 8.290 nan 0.000 0.408 162 V N 0.921 120.831 119.914 -0.006 0.000 2.490 162 V HA -0.265 3.856 4.120 0.002 0.000 0.250 162 V C 2.499 178.645 176.094 0.087 0.000 1.061 162 V CA 1.888 64.296 62.300 0.180 0.000 1.064 162 V CB -0.811 31.102 31.823 0.150 0.000 0.670 162 V HN 0.520 nan 8.190 nan 0.000 0.461 163 K N -0.068 120.329 120.400 -0.005 0.000 2.007 163 K HA -0.177 4.144 4.320 0.002 0.000 0.206 163 K C 1.806 178.408 176.600 0.004 0.000 1.047 163 K CA 1.743 58.024 56.287 -0.009 0.000 0.937 163 K CB -0.227 32.249 32.500 -0.040 0.000 0.718 163 K HN 0.401 nan 8.250 nan 0.000 0.438 164 D N 0.154 120.534 120.400 -0.034 0.000 2.178 164 D HA -0.137 4.504 4.640 0.002 0.000 0.202 164 D C 1.570 178.026 176.300 0.259 0.000 0.974 164 D CA 1.090 55.115 54.000 0.041 0.000 0.841 164 D CB -0.103 40.675 40.800 -0.038 0.000 0.953 164 D HN 0.336 nan 8.370 nan 0.000 0.478 165 F N 0.101 120.020 119.950 -0.052 0.000 2.765 165 F HA 0.088 4.617 4.527 0.002 0.000 0.302 165 F C 0.451 176.117 175.800 -0.224 0.000 1.111 165 F CA -0.507 57.400 58.000 -0.155 0.000 1.359 165 F CB 0.217 39.078 39.000 -0.231 0.000 1.097 165 F HN -0.192 nan 8.300 nan 0.000 0.577 166 N N 1.185 119.921 118.700 0.060 0.000 2.758 166 N HA -0.203 4.538 4.740 0.002 0.000 0.248 166 N C -0.502 175.003 175.510 -0.008 0.000 1.076 166 N CA 0.398 53.454 53.050 0.010 0.000 0.696 166 N CB -1.753 36.727 38.487 -0.012 0.000 0.979 166 N HN 0.373 nan 8.380 nan 0.000 0.550 167 H N 0.441 119.573 119.070 0.103 0.000 2.848 167 H HA 0.227 4.784 4.556 0.002 0.000 0.341 167 H C 0.925 176.239 175.328 -0.023 0.000 1.060 167 H CA 0.510 56.600 56.048 0.070 0.000 1.444 167 H CB 0.793 30.639 29.762 0.140 0.000 1.446 167 H HN 0.304 nan 8.280 nan 0.000 0.583 168 A N 5.018 127.881 122.820 0.072 0.000 3.117 168 A HA 0.344 4.665 4.320 0.002 0.000 0.255 168 A C -0.029 177.481 177.584 -0.124 0.000 1.583 168 A CA -0.360 51.657 52.037 -0.034 0.000 1.234 168 A CB -0.646 18.328 19.000 -0.044 0.000 1.076 168 A HN 0.300 nan 8.150 nan 0.000 0.653 169 V N -0.082 119.743 119.914 -0.149 0.000 2.680 169 V HA 0.357 4.479 4.120 0.002 0.000 0.309 169 V C -0.078 175.863 176.094 -0.256 0.000 1.052 169 V CA -0.796 61.321 62.300 -0.304 0.000 0.908 169 V CB 1.944 33.441 31.823 -0.544 0.000 1.001 169 V HN 0.668 nan 8.190 nan 0.000 0.431 170 E N 3.367 123.364 120.200 -0.339 0.000 2.156 170 E HA 0.440 4.791 4.350 0.002 0.000 0.279 170 E C -1.115 175.399 176.600 -0.143 0.000 0.965 170 E CA -0.697 55.565 56.400 -0.229 0.000 0.789 170 E CB 1.156 30.671 29.700 -0.309 0.000 1.098 170 E HN 0.462 nan 8.360 nan 0.000 0.397 171 I N 5.420 125.960 120.570 -0.050 0.000 2.371 171 I HA 0.187 4.358 4.170 0.002 0.000 0.290 171 I C -0.060 176.078 176.117 0.034 0.000 1.028 171 I CA -0.495 60.823 61.300 0.029 0.000 1.345 171 I CB 0.664 38.695 38.000 0.052 0.000 1.407 171 I HN 0.496 nan 8.210 nan 0.000 0.501 172 I N 5.685 126.252 120.570 -0.005 0.000 2.354 172 I HA 0.300 4.472 4.170 0.002 0.000 0.286 172 I C 0.772 176.976 176.117 0.146 0.000 1.007 172 I CA -0.387 60.921 61.300 0.014 0.000 1.167 172 I CB 1.226 39.129 38.000 -0.162 0.000 1.320 172 I HN 0.537 nan 8.210 nan 0.000 0.458 173 G N 6.942 115.830 108.800 0.147 0.000 2.338 173 G HA2 0.492 4.453 3.960 0.002 0.000 0.295 173 G HA3 0.492 4.453 3.960 0.002 0.000 0.295 173 G C -0.376 174.612 174.900 0.148 0.000 1.132 173 G CA -0.234 44.964 45.100 0.164 0.000 0.922 173 G HN 0.342 nan 8.290 nan 0.000 0.427 174 I N 2.451 123.121 120.570 0.167 0.000 2.365 174 I HA 0.149 4.320 4.170 0.002 0.000 0.291 174 I C 0.382 176.544 176.117 0.076 0.000 1.004 174 I CA -1.111 60.261 61.300 0.121 0.000 1.311 174 I CB 1.332 39.400 38.000 0.113 0.000 1.401 174 I HN 0.374 nan 8.210 nan 0.000 0.491 175 D N 6.199 126.629 120.400 0.049 0.000 2.443 175 D HA 0.116 4.758 4.640 0.002 0.000 0.239 175 D C 0.424 176.738 176.300 0.024 0.000 1.136 175 D CA 0.146 54.163 54.000 0.029 0.000 0.879 175 D CB 0.761 41.568 40.800 0.013 0.000 1.195 175 D HN 0.278 nan 8.370 nan 0.000 0.443 176 I N 1.411 121.994 120.570 0.021 0.000 2.826 176 I HA -0.123 4.049 4.170 0.002 0.000 0.295 176 I C 0.927 177.046 176.117 0.003 0.000 1.213 176 I CA 0.037 61.347 61.300 0.017 0.000 1.436 176 I CB 0.234 38.243 38.000 0.016 0.000 1.348 176 I HN 0.010 nan 8.210 nan 0.000 0.570 177 V N 8.063 127.977 119.914 0.001 0.000 2.508 177 V HA 0.256 4.378 4.120 0.002 0.000 0.281 177 V C 0.282 176.366 176.094 -0.016 0.000 1.041 177 V CA -0.110 62.186 62.300 -0.007 0.000 1.016 177 V CB 0.553 32.375 31.823 -0.002 0.000 0.984 177 V HN 0.736 nan 8.190 nan 0.000 0.478 178 R N 4.096 124.584 120.500 -0.020 0.000 2.787 178 R HA 0.557 4.898 4.340 0.002 0.000 0.271 178 R C -0.638 175.643 176.300 -0.032 0.000 0.993 178 R CA -0.852 55.231 56.100 -0.028 0.000 0.993 178 R CB 1.482 31.765 30.300 -0.029 0.000 1.155 178 R HN 0.771 nan 8.270 nan 0.000 0.486 179 E N 0.568 120.744 120.200 -0.040 0.000 2.409 179 E HA 0.089 4.440 4.350 0.002 0.000 0.257 179 E C 0.742 177.319 176.600 -0.038 0.000 1.150 179 E CA 0.511 56.886 56.400 -0.042 0.000 0.942 179 E CB 0.829 30.498 29.700 -0.052 0.000 0.979 179 E HN 0.660 nan 8.360 nan 0.000 0.447 180 A N 2.359 125.158 122.820 -0.035 0.000 1.997 180 A HA -0.278 4.044 4.320 0.002 0.000 0.221 180 A C 1.481 179.044 177.584 -0.035 0.000 1.172 180 A CA 2.485 54.504 52.037 -0.031 0.000 0.645 180 A CB -0.907 18.076 19.000 -0.028 0.000 0.813 180 A HN 0.766 nan 8.150 nan 0.000 0.454 181 D N -4.078 116.297 120.400 -0.042 0.000 2.340 181 D HA 0.354 4.996 4.640 0.002 0.000 0.220 181 D C 1.106 177.372 176.300 -0.057 0.000 1.039 181 D CA 1.008 54.978 54.000 -0.049 0.000 0.866 181 D CB 0.078 40.845 40.800 -0.055 0.000 0.913 181 D HN 0.650 nan 8.370 nan 0.000 0.523 182 G N -0.077 108.692 108.800 -0.051 0.000 2.218 182 G HA2 -0.246 3.715 3.960 0.002 0.000 0.216 182 G HA3 -0.246 3.715 3.960 0.002 0.000 0.216 182 G C 0.043 174.913 174.900 -0.051 0.000 0.994 182 G CA -0.062 45.007 45.100 -0.051 0.000 0.637 182 G HN 0.407 nan 8.290 nan 0.000 0.505 183 L N 2.263 123.452 121.223 -0.057 0.000 2.485 183 L HA 0.678 5.019 4.340 0.002 0.000 0.275 183 L C 0.989 177.830 176.870 -0.047 0.000 1.207 183 L CA 0.323 55.129 54.840 -0.056 0.000 0.855 183 L CB 0.540 42.555 42.059 -0.073 0.000 1.114 183 L HN 0.997 nan 8.230 nan 0.000 0.485 184 A N 5.468 128.266 122.820 -0.038 0.000 2.454 184 A HA 0.179 4.500 4.320 0.002 0.000 0.260 184 A C 0.305 177.864 177.584 -0.041 0.000 1.106 184 A CA -0.361 51.659 52.037 -0.030 0.000 0.780 184 A CB -0.300 18.691 19.000 -0.014 0.000 1.044 184 A HN 0.744 nan 8.150 nan 0.000 0.498 185 K N 1.467 121.842 120.400 -0.042 0.000 2.484 185 K HA 0.240 4.561 4.320 0.002 0.000 0.280 185 K C 0.072 176.634 176.600 -0.064 0.000 1.013 185 K CA 0.589 56.842 56.287 -0.057 0.000 1.029 185 K CB 0.367 32.835 32.500 -0.053 0.000 0.902 185 K HN 0.728 nan 8.250 nan 0.000 0.481 186 S N 0.685 116.339 115.700 -0.078 0.000 2.537 186 S HA 0.105 4.576 4.470 0.002 0.000 0.271 186 S C 0.779 175.324 174.600 -0.091 0.000 1.148 186 S CA -0.415 57.741 58.200 -0.074 0.000 0.868 186 S CB 1.327 64.500 63.200 -0.045 0.000 1.115 186 S HN 0.593 nan 8.310 nan 0.000 0.461 187 S N 3.260 118.911 115.700 -0.082 0.000 2.447 187 S HA -0.061 4.410 4.470 0.002 0.000 0.233 187 S C 1.417 175.963 174.600 -0.090 0.000 1.006 187 S CA 0.707 58.855 58.200 -0.087 0.000 0.957 187 S CB -0.405 62.766 63.200 -0.049 0.000 0.773 187 S HN 0.755 nan 8.310 nan 0.000 0.507 188 R N 1.564 122.050 120.500 -0.024 0.000 2.236 188 R HA 0.230 4.572 4.340 0.002 0.000 0.208 188 R C 1.788 178.047 176.300 -0.069 0.000 1.036 188 R CA 0.741 56.876 56.100 0.058 0.000 1.001 188 R CB -0.407 29.960 30.300 0.112 0.000 0.896 188 R HN 0.361 nan 8.270 nan 0.000 0.464 189 N N 0.607 119.226 118.700 -0.134 0.000 2.192 189 N HA -0.138 4.603 4.740 0.002 0.000 0.188 189 N C 1.621 176.999 175.510 -0.220 0.000 1.013 189 N CA 1.700 54.652 53.050 -0.164 0.000 0.863 189 N CB -0.227 38.174 38.487 -0.144 0.000 0.990 189 N HN 0.224 nan 8.380 nan 0.000 0.430 190 V N -2.244 117.459 119.914 -0.352 0.000 3.444 190 V HA -0.057 4.065 4.120 0.002 0.000 0.271 190 V C 0.800 176.643 176.094 -0.418 0.000 1.188 190 V CA 0.951 63.017 62.300 -0.392 0.000 1.168 190 V CB -1.499 30.057 31.823 -0.444 0.000 0.810 190 V HN 0.220 nan 8.190 nan 0.000 0.500 191 Y N 0.031 120.305 120.300 -0.044 0.000 2.524 191 Y HA 0.531 5.082 4.550 0.002 0.000 0.266 191 Y C 0.812 176.694 175.900 -0.029 0.000 1.180 191 Y CA -0.701 57.384 58.100 -0.025 0.000 1.244 191 Y CB 0.421 38.874 38.460 -0.011 0.000 1.125 191 Y HN 0.234 nan 8.280 nan 0.000 0.524 192 L N 1.282 122.513 121.223 0.014 0.000 2.275 192 L HA 0.280 4.621 4.340 0.002 0.000 0.288 192 L C 0.764 177.633 176.870 -0.002 0.000 1.046 192 L CA -0.785 54.035 54.840 -0.034 0.000 0.805 192 L CB 1.155 43.102 42.059 -0.186 0.000 1.193 192 L HN 0.125 nan 8.230 nan 0.000 0.426 193 T N -1.820 112.760 114.554 0.043 0.000 2.856 193 T HA 0.031 4.382 4.350 0.002 0.000 0.306 193 T C 1.044 175.759 174.700 0.024 0.000 1.062 193 T CA -0.476 61.650 62.100 0.043 0.000 1.083 193 T CB 1.214 70.121 68.868 0.065 0.000 0.984 193 T HN 0.655 nan 8.240 nan 0.000 0.542 194 E N 0.305 120.516 120.200 0.020 0.000 2.108 194 E HA -0.264 4.087 4.350 0.002 0.000 0.203 194 E C 2.207 178.823 176.600 0.027 0.000 1.022 194 E CA 2.146 58.554 56.400 0.013 0.000 0.823 194 E CB -0.290 29.419 29.700 0.015 0.000 0.744 194 E HN 0.830 nan 8.360 nan 0.000 0.456 195 Q N -0.028 119.800 119.800 0.046 0.000 2.020 195 Q HA -0.211 4.130 4.340 0.002 0.000 0.202 195 Q C 1.931 177.994 176.000 0.105 0.000 0.982 195 Q CA 1.923 57.767 55.803 0.068 0.000 0.838 195 Q CB -0.213 28.567 28.738 0.069 0.000 0.899 195 Q HN 0.553 nan 8.270 nan 0.000 0.423 196 E N -0.550 119.732 120.200 0.137 0.000 2.409 196 E HA -0.167 4.184 4.350 0.002 0.000 0.198 196 E C 1.964 178.594 176.600 0.051 0.000 1.024 196 E CA 0.224 56.772 56.400 0.247 0.000 0.861 196 E CB -0.125 29.838 29.700 0.438 0.000 0.788 196 E HN 0.080 nan 8.360 nan 0.000 0.521 197 R N 1.389 121.880 120.500 -0.015 0.000 2.115 197 R HA -0.022 4.320 4.340 0.002 0.000 0.226 197 R C 1.819 178.107 176.300 -0.021 0.000 1.100 197 R CA 1.238 57.291 56.100 -0.079 0.000 0.980 197 R CB -0.110 30.154 30.300 -0.061 0.000 0.875 197 R HN 0.378 nan 8.270 nan 0.000 0.445 198 Q N -0.446 119.379 119.800 0.040 0.000 2.378 198 Q HA -0.052 4.289 4.340 0.002 0.000 0.205 198 Q C 1.366 177.459 176.000 0.155 0.000 0.954 198 Q CA 0.859 56.703 55.803 0.069 0.000 0.901 198 Q CB 0.291 29.075 28.738 0.077 0.000 0.981 198 Q HN 0.451 nan 8.270 nan 0.000 0.483 199 E N 0.428 120.756 120.200 0.214 0.000 2.166 199 E HA 0.004 4.355 4.350 0.002 0.000 0.192 199 E C 1.991 178.810 176.600 0.365 0.000 0.967 199 E CA 0.519 57.141 56.400 0.370 0.000 0.840 199 E CB 0.028 29.963 29.700 0.392 0.000 0.795 199 E HN 0.268 nan 8.360 nan 0.000 0.470 200 A N 1.575 124.508 122.820 0.187 0.000 1.927 200 A HA -0.201 4.120 4.320 0.002 0.000 0.220 200 A C 2.427 180.038 177.584 0.045 0.000 1.185 200 A CA 1.474 53.537 52.037 0.043 0.000 0.639 200 A CB -1.039 17.784 19.000 -0.293 0.000 0.820 200 A HN 0.215 nan 8.150 nan 0.000 0.451 201 V N -0.011 119.881 119.914 -0.037 0.000 2.794 201 V HA -0.270 3.851 4.120 0.002 0.000 0.260 201 V C 2.102 178.091 176.094 -0.175 0.000 1.103 201 V CA 2.420 64.641 62.300 -0.131 0.000 1.125 201 V CB -1.074 30.625 31.823 -0.207 0.000 0.702 201 V HN 0.719 nan 8.190 nan 0.000 0.494 202 H N -1.248 117.891 119.070 0.115 0.000 2.547 202 H HA 0.034 4.592 4.556 0.002 0.000 0.272 202 H C 2.022 177.456 175.328 0.176 0.000 0.989 202 H CA 1.267 57.416 56.048 0.168 0.000 1.214 202 H CB 0.242 30.108 29.762 0.173 0.000 1.389 202 H HN 0.392 nan 8.280 nan 0.000 0.577 203 L N 0.729 122.073 121.223 0.201 0.000 2.027 203 L HA -0.163 4.179 4.340 0.002 0.000 0.206 203 L C 2.723 179.628 176.870 0.059 0.000 1.074 203 L CA 1.782 56.710 54.840 0.146 0.000 0.745 203 L CB -0.737 41.399 42.059 0.129 0.000 0.898 203 L HN 0.252 nan 8.230 nan 0.000 0.433 204 S N -1.377 114.334 115.700 0.018 0.000 2.402 204 S HA -0.205 4.266 4.470 0.002 0.000 0.229 204 S C 2.092 176.659 174.600 -0.054 0.000 1.021 204 S CA 0.986 59.170 58.200 -0.027 0.000 0.974 204 S CB -0.278 62.898 63.200 -0.039 0.000 0.800 204 S HN 0.218 nan 8.310 nan 0.000 0.484 205 K N 2.024 122.398 120.400 -0.044 0.000 2.057 205 K HA -0.009 4.312 4.320 0.002 0.000 0.206 205 K C 2.510 178.954 176.600 -0.261 0.000 1.050 205 K CA 1.399 57.628 56.287 -0.096 0.000 0.935 205 K CB -0.489 32.023 32.500 0.020 0.000 0.715 205 K HN 0.606 nan 8.250 nan 0.000 0.439 206 S N -0.114 115.459 115.700 -0.213 0.000 2.423 206 S HA -0.102 4.370 4.470 0.002 0.000 0.231 206 S C 1.757 176.233 174.600 -0.207 0.000 1.014 206 S CA 0.753 58.749 58.200 -0.340 0.000 0.965 206 S CB -0.253 62.941 63.200 -0.009 0.000 0.785 206 S HN 0.080 nan 8.310 nan 0.000 0.495 207 L N 1.307 122.451 121.223 -0.132 0.000 2.072 207 L HA 0.267 4.609 4.340 0.002 0.000 0.205 207 L C 2.436 179.233 176.870 -0.121 0.000 1.079 207 L CA 1.254 56.027 54.840 -0.112 0.000 0.752 207 L CB -0.963 41.042 42.059 -0.089 0.000 0.906 207 L HN 0.337 nan 8.230 nan 0.000 0.436 208 L N -1.330 119.815 121.223 -0.129 0.000 2.191 208 L HA -0.221 4.120 4.340 0.002 0.000 0.212 208 L C 2.380 179.176 176.870 -0.124 0.000 1.103 208 L CA 0.506 55.279 54.840 -0.112 0.000 0.769 208 L CB -0.417 41.579 42.059 -0.105 0.000 0.908 208 L HN 0.293 nan 8.230 nan 0.000 0.438 209 L N 0.172 121.282 121.223 -0.188 0.000 2.005 209 L HA -0.098 4.243 4.340 0.002 0.000 0.207 209 L C 2.673 179.482 176.870 -0.101 0.000 1.072 209 L CA 2.083 56.811 54.840 -0.187 0.000 0.744 209 L CB -0.805 41.052 42.059 -0.335 0.000 0.895 209 L HN 0.109 nan 8.230 nan 0.000 0.433 210 A N -0.902 121.861 122.820 -0.095 0.000 1.940 210 A HA -0.321 4.001 4.320 0.002 0.000 0.219 210 A C 2.338 179.916 177.584 -0.009 0.000 1.176 210 A CA 2.031 54.043 52.037 -0.042 0.000 0.631 210 A CB -0.816 18.151 19.000 -0.055 0.000 0.814 210 A HN 0.711 nan 8.150 nan 0.000 0.446 211 Q N -0.686 119.086 119.800 -0.046 0.000 2.167 211 Q HA -0.037 4.304 4.340 0.002 0.000 0.202 211 Q C 2.081 178.098 176.000 0.028 0.000 0.970 211 Q CA 1.381 57.162 55.803 -0.036 0.000 0.855 211 Q CB -0.332 28.362 28.738 -0.074 0.000 0.911 211 Q HN 0.596 nan 8.270 nan 0.000 0.438 212 A N 0.875 123.697 122.820 0.003 0.000 1.873 212 A HA -0.123 4.198 4.320 0.002 0.000 0.215 212 A C 2.028 179.637 177.584 0.042 0.000 1.186 212 A CA 1.121 53.166 52.037 0.014 0.000 0.616 212 A CB -0.706 18.284 19.000 -0.018 0.000 0.823 212 A HN 0.433 nan 8.150 nan 0.000 0.442 213 L N -2.064 119.183 121.223 0.039 0.000 1.955 213 L HA -0.244 4.097 4.340 0.002 0.000 0.213 213 L C 2.609 179.529 176.870 0.083 0.000 1.072 213 L CA 2.231 57.099 54.840 0.046 0.000 0.755 213 L CB -0.963 41.119 42.059 0.038 0.000 0.888 213 L HN 0.563 nan 8.230 nan 0.000 0.432 214 Y N 1.118 121.408 120.300 -0.017 0.000 2.069 214 Y HA -0.411 4.140 4.550 0.002 0.000 0.278 214 Y C 2.830 178.727 175.900 -0.006 0.000 1.175 214 Y CA 2.233 60.328 58.100 -0.008 0.000 1.134 214 Y CB -0.510 37.946 38.460 -0.008 0.000 0.965 214 Y HN 0.201 nan 8.280 nan 0.000 0.498 215 Q N 0.370 120.347 119.800 0.295 0.000 2.173 215 Q HA -0.229 4.113 4.340 0.002 0.000 0.208 215 Q C 0.817 176.852 176.000 0.060 0.000 0.989 215 Q CA 2.202 58.111 55.803 0.178 0.000 0.872 215 Q CB -0.559 28.243 28.738 0.107 0.000 0.909 215 Q HN 0.441 nan 8.270 nan 0.000 0.420 216 D N -1.602 118.814 120.400 0.028 0.000 2.561 216 D HA 0.250 4.892 4.640 0.002 0.000 0.232 216 D C 0.438 176.713 176.300 -0.041 0.000 1.198 216 D CA 0.663 54.660 54.000 -0.005 0.000 0.826 216 D CB -0.189 40.612 40.800 0.002 0.000 0.992 216 D HN 0.449 nan 8.370 nan 0.000 0.490 217 G N 0.863 109.607 108.800 -0.093 0.000 2.199 217 G HA2 -0.312 3.649 3.960 0.002 0.000 0.254 217 G HA3 -0.312 3.649 3.960 0.002 0.000 0.254 217 G C 0.514 175.325 174.900 -0.150 0.000 0.982 217 G CA 0.249 45.271 45.100 -0.131 0.000 0.632 217 G HN 0.395 nan 8.290 nan 0.000 0.529 218 E N 0.264 120.393 120.200 -0.119 0.000 2.413 218 E HA 0.573 4.924 4.350 0.002 0.000 0.263 218 E C 0.859 177.373 176.600 -0.145 0.000 1.015 218 E CA 0.185 56.533 56.400 -0.087 0.000 0.916 218 E CB 0.311 29.995 29.700 -0.025 0.000 0.947 218 E HN 0.373 nan 8.360 nan 0.000 0.440 219 R N 2.288 122.736 120.500 -0.088 0.000 2.522 219 R HA 0.140 4.481 4.340 0.002 0.000 0.418 219 R C -1.062 175.229 176.300 -0.014 0.000 0.973 219 R CA -0.100 55.954 56.100 -0.077 0.000 1.096 219 R CB 0.296 30.527 30.300 -0.115 0.000 1.449 219 R HN 0.358 nan 8.270 nan 0.000 0.622 220 Q N -0.061 119.739 119.800 -0.000 0.000 2.558 220 Q HA 0.261 4.602 4.340 0.002 0.000 0.252 220 Q C 0.358 176.368 176.000 0.015 0.000 1.015 220 Q CA -0.253 55.552 55.803 0.005 0.000 0.720 220 Q CB 1.895 30.624 28.738 -0.014 0.000 1.215 220 Q HN 0.127 nan 8.270 nan 0.000 0.500 221 S N 1.582 117.303 115.700 0.036 0.000 2.429 221 S HA -0.299 4.172 4.470 0.002 0.000 0.251 221 S C 1.719 176.324 174.600 0.008 0.000 1.104 221 S CA 2.233 60.454 58.200 0.034 0.000 1.130 221 S CB 0.061 63.288 63.200 0.044 0.000 1.000 221 S HN 0.442 nan 8.310 nan 0.000 0.449 222 K N 1.615 122.008 120.400 -0.012 0.000 2.147 222 K HA -0.065 4.256 4.320 0.002 0.000 0.205 222 K C 1.972 178.563 176.600 -0.015 0.000 1.049 222 K CA 1.640 57.911 56.287 -0.027 0.000 0.936 222 K CB -0.773 31.690 32.500 -0.062 0.000 0.722 222 K HN 0.445 nan 8.250 nan 0.000 0.446 223 V N -1.658 118.250 119.914 -0.010 0.000 2.453 223 V HA -0.045 4.076 4.120 0.002 0.000 0.247 223 V C 2.130 178.229 176.094 0.008 0.000 1.048 223 V CA 1.467 63.766 62.300 -0.002 0.000 1.049 223 V CB -0.517 31.304 31.823 -0.003 0.000 0.672 223 V HN 0.197 nan 8.190 nan 0.000 0.457 224 I N 0.113 120.691 120.570 0.015 0.000 2.394 224 I HA -0.157 4.015 4.170 0.002 0.000 0.251 224 I C 2.548 178.671 176.117 0.011 0.000 1.136 224 I CA 1.813 63.125 61.300 0.020 0.000 1.425 224 I CB -0.259 37.764 38.000 0.037 0.000 1.079 224 I HN 0.280 nan 8.210 nan 0.000 0.425 225 I N 0.543 121.117 120.570 0.006 0.000 2.202 225 I HA -0.284 3.887 4.170 0.002 0.000 0.242 225 I C 2.121 178.246 176.117 0.014 0.000 1.091 225 I CA 1.397 62.698 61.300 0.003 0.000 1.368 225 I CB -0.466 37.529 38.000 -0.008 0.000 1.058 225 I HN 0.197 nan 8.210 nan 0.000 0.410 226 D N 0.576 120.984 120.400 0.012 0.000 2.084 226 D HA -0.187 4.454 4.640 0.002 0.000 0.194 226 D C 2.238 178.561 176.300 0.037 0.000 0.990 226 D CA 1.161 55.173 54.000 0.019 0.000 0.826 226 D CB -0.251 40.556 40.800 0.011 0.000 0.971 226 D HN 0.015 nan 8.370 nan 0.000 0.453 227 R N 0.528 121.049 120.500 0.035 0.000 2.103 227 R HA -0.097 4.245 4.340 0.002 0.000 0.242 227 R C 2.231 178.577 176.300 0.077 0.000 1.142 227 R CA 0.772 56.902 56.100 0.051 0.000 0.960 227 R CB -0.805 29.513 30.300 0.030 0.000 0.858 227 R HN 0.068 nan 8.270 nan 0.000 0.439 228 V N -0.404 119.541 119.914 0.051 0.000 2.270 228 V HA -0.244 3.877 4.120 0.002 0.000 0.245 228 V C 2.024 178.191 176.094 0.121 0.000 1.043 228 V CA 2.376 64.714 62.300 0.064 0.000 1.014 228 V CB -0.651 31.184 31.823 0.020 0.000 0.645 228 V HN 0.457 nan 8.190 nan 0.000 0.447 229 T N -0.313 114.288 114.554 0.078 0.000 2.635 229 T HA -0.308 4.043 4.350 0.002 0.000 0.267 229 T C 1.859 176.609 174.700 0.084 0.000 1.040 229 T CA 2.078 64.220 62.100 0.071 0.000 1.156 229 T CB -0.347 68.545 68.868 0.039 0.000 0.863 229 T HN 0.669 nan 8.240 nan 0.000 0.430 230 E N -0.307 119.944 120.200 0.084 0.000 2.118 230 E HA -0.216 4.135 4.350 0.002 0.000 0.195 230 E C 2.031 178.700 176.600 0.115 0.000 0.992 230 E CA 1.117 57.563 56.400 0.076 0.000 0.804 230 E CB -0.261 29.480 29.700 0.069 0.000 0.741 230 E HN 0.689 nan 8.360 nan 0.000 0.458 231 Y N 1.110 121.443 120.300 0.054 0.000 2.114 231 Y HA -0.190 4.361 4.550 0.002 0.000 0.284 231 Y C 2.062 178.047 175.900 0.140 0.000 1.143 231 Y CA 1.862 60.022 58.100 0.099 0.000 1.135 231 Y CB -0.298 38.182 38.460 0.033 0.000 0.980 231 Y HN 0.005 nan 8.280 nan 0.000 0.499 232 L N 0.158 121.514 121.223 0.221 0.000 2.042 232 L HA -0.245 4.096 4.340 0.002 0.000 0.210 232 L C 2.325 179.199 176.870 0.007 0.000 1.076 232 L CA 1.894 56.806 54.840 0.119 0.000 0.749 232 L CB -0.605 41.545 42.059 0.151 0.000 0.893 232 L HN 0.307 nan 8.230 nan 0.000 0.432 233 E N -0.289 119.911 120.200 0.001 0.000 2.204 233 E HA -0.166 4.185 4.350 0.002 0.000 0.194 233 E C 2.194 178.737 176.600 -0.094 0.000 0.989 233 E CA 1.380 57.756 56.400 -0.041 0.000 0.824 233 E CB 0.018 29.703 29.700 -0.026 0.000 0.756 233 E HN 0.551 nan 8.360 nan 0.000 0.477 234 S N -0.744 114.877 115.700 -0.131 0.000 2.501 234 S HA -0.021 4.450 4.470 0.002 0.000 0.220 234 S C 1.317 175.635 174.600 -0.470 0.000 0.997 234 S CA 0.366 58.409 58.200 -0.262 0.000 0.919 234 S CB -0.031 63.004 63.200 -0.275 0.000 0.778 234 S HN 0.273 nan 8.310 nan 0.000 0.523 235 H N 1.352 120.185 119.070 -0.394 0.000 2.681 235 H HA 0.469 5.026 4.556 0.002 0.000 0.268 235 H C 0.616 175.787 175.328 -0.262 0.000 0.967 235 H CA 0.403 56.161 56.048 -0.483 0.000 1.233 235 H CB 0.392 29.564 29.762 -0.983 0.000 1.445 235 H HN 0.573 nan 8.280 nan 0.000 0.494 236 I N -0.138 120.399 120.570 -0.055 0.000 2.362 236 I HA 0.332 4.504 4.170 0.002 0.000 0.289 236 I C 1.037 177.106 176.117 -0.079 0.000 0.994 236 I CA -0.605 60.686 61.300 -0.015 0.000 1.158 236 I CB 2.284 40.300 38.000 0.027 0.000 1.315 236 I HN 0.008 nan 8.210 nan 0.000 0.451 237 S N 3.081 118.738 115.700 -0.072 0.000 2.423 237 S HA 0.003 4.474 4.470 0.002 0.000 0.231 237 S C 0.767 175.292 174.600 -0.124 0.000 1.014 237 S CA 0.283 58.433 58.200 -0.083 0.000 0.965 237 S CB -0.430 62.740 63.200 -0.049 0.000 0.785 237 S HN 0.773 nan 8.310 nan 0.000 0.495 238 E N 1.604 121.673 120.200 -0.218 0.000 2.421 238 E HA 0.237 4.589 4.350 0.002 0.000 0.253 238 E C -0.087 176.378 176.600 -0.224 0.000 1.277 238 E CA -0.218 56.003 56.400 -0.298 0.000 0.968 238 E CB 0.365 29.664 29.700 -0.669 0.000 1.040 238 E HN 0.312 nan 8.360 nan 0.000 0.512 239 R N 0.788 121.171 120.500 -0.195 0.000 2.294 239 R HA 0.323 4.665 4.340 0.002 0.000 0.319 239 R C -0.292 175.947 176.300 -0.101 0.000 0.984 239 R CA -0.488 55.541 56.100 -0.118 0.000 0.861 239 R CB 0.413 30.668 30.300 -0.076 0.000 1.104 239 R HN 0.377 nan 8.270 nan 0.000 0.451 240 I N 5.356 125.889 120.570 -0.062 0.000 2.389 240 I HA -0.005 4.167 4.170 0.002 0.000 0.295 240 I C 1.314 177.429 176.117 -0.004 0.000 1.117 240 I CA 0.309 61.595 61.300 -0.023 0.000 1.317 240 I CB 0.714 38.714 38.000 0.000 0.000 1.431 240 I HN 0.696 nan 8.210 nan 0.000 0.521 241 E N 5.251 125.455 120.200 0.007 0.000 2.494 241 E HA 0.149 4.501 4.350 0.002 0.000 0.193 241 E C 0.112 176.734 176.600 0.036 0.000 1.074 241 E CA 0.017 56.429 56.400 0.019 0.000 0.867 241 E CB 0.545 30.259 29.700 0.022 0.000 0.924 241 E HN 0.691 nan 8.360 nan 0.000 0.502 242 E N -0.051 120.174 120.200 0.042 0.000 2.552 242 E HA 0.183 4.535 4.350 0.002 0.000 0.297 242 E C -1.999 174.632 176.600 0.052 0.000 1.038 242 E CA -0.460 55.972 56.400 0.054 0.000 0.856 242 E CB 2.202 31.948 29.700 0.077 0.000 1.222 242 E HN 0.031 nan 8.360 nan 0.000 0.422 243 V N 2.472 122.412 119.914 0.043 0.000 2.763 243 V HA 0.491 4.612 4.120 0.002 0.000 0.257 243 V C -0.294 175.808 176.094 0.013 0.000 0.906 243 V CA -0.219 62.099 62.300 0.029 0.000 0.894 243 V CB 0.933 32.770 31.823 0.024 0.000 1.052 243 V HN 0.684 nan 8.190 nan 0.000 0.491 244 A N 3.093 125.933 122.820 0.034 0.000 2.294 244 A HA 0.975 5.296 4.320 0.002 0.000 0.330 244 A C -0.686 176.863 177.584 -0.059 0.000 1.133 244 A CA -0.648 51.369 52.037 -0.033 0.000 0.836 244 A CB 1.866 20.903 19.000 0.063 0.000 1.190 244 A HN 0.626 nan 8.150 nan 0.000 0.492 245 V N 1.403 121.180 119.914 -0.227 0.000 2.623 245 V HA 0.497 4.618 4.120 0.002 0.000 0.304 245 V C -1.502 174.473 176.094 -0.197 0.000 1.054 245 V CA -0.298 61.946 62.300 -0.093 0.000 0.882 245 V CB 1.040 32.838 31.823 -0.041 0.000 1.002 245 V HN 0.810 nan 8.190 nan 0.000 0.424 246 Y N 1.077 121.468 120.300 0.152 0.000 2.602 246 Y HA 0.670 5.221 4.550 0.002 0.000 0.342 246 Y C 0.748 176.771 175.900 0.205 0.000 1.029 246 Y CA -1.007 57.208 58.100 0.191 0.000 1.080 246 Y CB 1.935 40.556 38.460 0.267 0.000 1.284 246 Y HN 0.667 nan 8.280 nan 0.000 0.485 247 S N 0.201 116.101 115.700 0.333 0.000 2.632 247 S HA 0.551 5.022 4.470 0.002 0.000 0.267 247 S C -1.370 173.412 174.600 0.303 0.000 1.276 247 S CA -0.512 57.842 58.200 0.255 0.000 0.998 247 S CB 1.166 64.462 63.200 0.161 0.000 0.953 247 S HN 0.634 nan 8.310 nan 0.000 0.547 248 Y N 0.654 121.022 120.300 0.113 0.000 2.470 248 Y HA 0.461 5.013 4.550 0.002 0.000 0.341 248 Y C -2.665 173.252 175.900 0.028 0.000 1.021 248 Y CA -2.095 56.042 58.100 0.061 0.000 1.025 248 Y CB 2.182 40.696 38.460 0.090 0.000 1.266 248 Y HN 0.451 nan 8.280 nan 0.000 0.448 249 P HA -0.129 nan 4.420 nan 0.000 0.222 249 P C 1.095 178.118 177.300 -0.461 0.000 1.153 249 P CA 1.167 63.695 63.100 -0.953 0.000 0.798 249 P CB 0.315 31.559 31.700 -0.759 0.000 0.796 250 Q N 0.673 120.342 119.800 -0.218 0.000 2.290 250 Q HA -0.197 4.144 4.340 0.002 0.000 0.211 250 Q C 0.931 176.878 176.000 -0.087 0.000 0.991 250 Q CA 1.007 56.736 55.803 -0.124 0.000 0.893 250 Q CB -1.506 27.205 28.738 -0.045 0.000 0.913 250 Q HN 0.321 nan 8.270 nan 0.000 0.428 251 L N 0.354 121.550 121.223 -0.044 0.000 3.677 251 L HA -0.204 4.137 4.340 0.002 0.000 0.464 251 L C -0.360 176.607 176.870 0.162 0.000 1.278 251 L CA 0.398 55.250 54.840 0.020 0.000 0.806 251 L CB -1.786 40.159 42.059 -0.191 0.000 1.610 251 L HN 0.254 nan 8.230 nan 0.000 0.867 252 V N -3.572 116.494 119.914 0.253 0.000 2.914 252 V HA 0.424 4.545 4.120 0.002 0.000 0.314 252 V C 0.547 176.782 176.094 0.235 0.000 1.084 252 V CA -0.963 61.494 62.300 0.261 0.000 0.963 252 V CB 2.038 33.925 31.823 0.107 0.000 1.025 252 V HN 0.304 nan 8.190 nan 0.000 0.432 253 E N 2.175 122.442 120.200 0.111 0.000 1.858 253 E HA 0.080 4.431 4.350 0.002 0.000 0.278 253 E C 0.250 176.834 176.600 -0.027 0.000 1.172 253 E CA -0.095 56.255 56.400 -0.083 0.000 1.127 253 E CB 0.177 29.787 29.700 -0.150 0.000 1.084 253 E HN 0.781 nan 8.360 nan 0.000 0.455 254 Q N 1.650 121.463 119.800 0.022 0.000 2.352 254 Q HA -0.006 4.336 4.340 0.002 0.000 0.260 254 Q C 0.302 176.362 176.000 0.100 0.000 0.976 254 Q CA -0.040 55.782 55.803 0.033 0.000 0.881 254 Q CB 0.871 29.648 28.738 0.064 0.000 1.235 254 Q HN 0.625 nan 8.270 nan 0.000 0.419 255 H N 1.513 120.587 119.070 0.006 0.000 2.457 255 H HA -0.081 4.477 4.556 0.002 0.000 0.294 255 H C -0.336 174.996 175.328 0.006 0.000 1.064 255 H CA 0.905 56.953 56.048 0.000 0.000 1.330 255 H CB 0.512 30.274 29.762 0.001 0.000 1.395 255 H HN 0.688 nan 8.280 nan 0.000 0.541 256 E N 0.279 120.564 120.200 0.140 0.000 2.343 256 E HA 0.168 4.519 4.350 0.002 0.000 0.288 256 E C -1.043 175.601 176.600 0.073 0.000 0.907 256 E CA -0.755 55.693 56.400 0.080 0.000 0.792 256 E CB 0.528 30.261 29.700 0.055 0.000 1.275 256 E HN -0.058 nan 8.360 nan 0.000 0.402 257 I N 3.102 123.719 120.570 0.078 0.000 3.017 257 I HA -0.028 4.144 4.170 0.002 0.000 0.310 257 I C 1.182 177.341 176.117 0.070 0.000 1.220 257 I CA 1.199 62.558 61.300 0.099 0.000 1.450 257 I CB -0.310 37.771 38.000 0.136 0.000 1.317 257 I HN 1.010 nan 8.210 nan 0.000 0.570 258 T N 0.556 115.162 114.554 0.087 0.000 2.993 258 T HA 0.409 4.760 4.350 0.002 0.000 0.260 258 T C 0.708 175.458 174.700 0.083 0.000 0.939 258 T CA 0.269 62.408 62.100 0.064 0.000 0.886 258 T CB 0.714 69.615 68.868 0.054 0.000 1.209 258 T HN 0.746 nan 8.240 nan 0.000 0.518 259 G N 2.005 110.880 108.800 0.126 0.000 3.418 259 G HA2 0.550 4.511 3.960 0.002 0.000 0.179 259 G HA3 0.550 4.511 3.960 0.002 0.000 0.179 259 G C -1.095 173.941 174.900 0.226 0.000 1.212 259 G CA -0.894 44.295 45.100 0.149 0.000 0.935 259 G HN 0.575 nan 8.290 nan 0.000 0.716 260 R N 0.095 120.713 120.500 0.196 0.000 2.598 260 R HA 0.734 5.076 4.340 0.002 0.000 0.279 260 R C -0.337 176.071 176.300 0.181 0.000 0.984 260 R CA -0.547 55.652 56.100 0.165 0.000 0.999 260 R CB 1.732 32.107 30.300 0.126 0.000 1.114 260 R HN 0.677 nan 8.270 nan 0.000 0.493 261 I N -2.026 118.598 120.570 0.090 0.000 3.067 261 I HA 0.656 4.827 4.170 0.002 0.000 0.312 261 I C -1.234 174.971 176.117 0.148 0.000 1.073 261 I CA -1.376 60.019 61.300 0.158 0.000 1.016 261 I CB 2.205 40.282 38.000 0.128 0.000 1.227 261 I HN 0.642 nan 8.210 nan 0.000 0.456 262 F N 3.871 123.882 119.950 0.101 0.000 2.553 262 F HA 0.688 5.216 4.527 0.002 0.000 0.335 262 F C -1.386 174.497 175.800 0.138 0.000 1.148 262 F CA -0.553 57.481 58.000 0.057 0.000 0.963 262 F CB 1.111 40.177 39.000 0.111 0.000 1.217 262 F HN 0.300 nan 8.300 nan 0.000 0.441 263 I N 4.971 125.153 120.570 -0.647 0.000 2.437 263 I HA 0.516 4.687 4.170 0.002 0.000 0.298 263 I C -0.486 175.197 176.117 -0.725 0.000 0.984 263 I CA -0.732 60.284 61.300 -0.474 0.000 1.214 263 I CB 2.047 39.902 38.000 -0.242 0.000 1.365 263 I HN 0.684 nan 8.210 nan 0.000 0.469 264 S N 6.755 122.242 115.700 -0.356 0.000 2.571 264 S HA 0.777 5.249 4.470 0.002 0.000 0.284 264 S C -1.014 173.573 174.600 -0.022 0.000 1.128 264 S CA -0.848 57.231 58.200 -0.201 0.000 0.970 264 S CB 1.350 64.538 63.200 -0.020 0.000 1.039 264 S HN 0.493 nan 8.310 nan 0.000 0.485 265 L N 1.685 122.908 121.223 -0.000 0.000 2.286 265 L HA 1.012 5.353 4.340 0.002 0.000 0.265 265 L C -0.198 176.716 176.870 0.073 0.000 1.012 265 L CA -1.333 53.532 54.840 0.042 0.000 0.818 265 L CB 1.973 44.057 42.059 0.042 0.000 1.337 265 L HN 0.964 nan 8.230 nan 0.000 0.438 266 A N 1.063 123.933 122.820 0.083 0.000 2.485 266 A HA 0.680 5.001 4.320 0.002 0.000 0.285 266 A C -1.411 176.230 177.584 0.094 0.000 1.045 266 A CA -0.363 51.732 52.037 0.096 0.000 0.792 266 A CB 1.418 20.471 19.000 0.089 0.000 1.307 266 A HN 0.318 nan 8.150 nan 0.000 0.406 267 V N 3.126 123.122 119.914 0.137 0.000 2.487 267 V HA 0.458 4.579 4.120 0.002 0.000 0.298 267 V C -0.140 176.031 176.094 0.129 0.000 1.028 267 V CA -0.895 61.462 62.300 0.096 0.000 0.860 267 V CB 1.957 33.863 31.823 0.139 0.000 0.991 267 V HN 0.765 nan 8.190 nan 0.000 0.427 268 K N 4.200 124.600 120.400 -0.000 0.000 2.263 268 K HA 0.433 4.755 4.320 0.002 0.000 0.282 268 K C -1.067 175.506 176.600 -0.045 0.000 1.089 268 K CA -0.070 56.241 56.287 0.040 0.000 0.907 268 K CB 0.321 32.827 32.500 0.010 0.000 1.148 268 K HN 0.420 nan 8.250 nan 0.000 0.470 269 F N 0.601 120.574 119.950 0.038 0.000 2.408 269 F HA 0.104 4.632 4.527 0.002 0.000 0.325 269 F C 2.191 178.011 175.800 0.032 0.000 1.082 269 F CA 0.090 58.113 58.000 0.039 0.000 1.032 269 F CB 0.961 39.992 39.000 0.050 0.000 1.259 269 F HN 0.620 nan 8.300 nan 0.000 0.503 270 S N 1.101 116.937 115.700 0.226 0.000 2.472 270 S HA -0.335 4.136 4.470 0.002 0.000 0.292 270 S C 1.129 175.788 174.600 0.099 0.000 1.175 270 S CA 2.476 60.754 58.200 0.130 0.000 1.249 270 S CB -0.372 62.909 63.200 0.135 0.000 1.208 270 S HN 0.644 nan 8.310 nan 0.000 0.442 271 K N 0.583 121.054 120.400 0.118 0.000 2.972 271 K HA 0.626 4.947 4.320 0.002 0.000 0.209 271 K C -0.803 175.824 176.600 0.045 0.000 1.128 271 K CA 0.389 56.702 56.287 0.045 0.000 1.024 271 K CB 1.354 33.849 32.500 -0.008 0.000 0.754 271 K HN 0.431 nan 8.250 nan 0.000 0.454 272 A N 1.464 124.358 122.820 0.124 0.000 2.585 272 A HA 0.377 4.698 4.320 0.002 0.000 0.299 272 A C -1.644 176.054 177.584 0.190 0.000 1.047 272 A CA -1.081 51.039 52.037 0.138 0.000 0.723 272 A CB 0.851 19.971 19.000 0.200 0.000 1.275 272 A HN 0.383 nan 8.150 nan 0.000 0.408 273 R N 2.327 122.917 120.500 0.150 0.000 2.295 273 R HA 0.790 5.131 4.340 0.002 0.000 0.324 273 R C -1.245 175.148 176.300 0.156 0.000 0.968 273 R CA -0.547 55.657 56.100 0.173 0.000 0.837 273 R CB 0.783 31.153 30.300 0.117 0.000 1.133 273 R HN 0.549 nan 8.270 nan 0.000 0.450 274 L N 5.022 126.367 121.223 0.202 0.000 2.375 274 L HA 0.648 4.989 4.340 0.002 0.000 0.268 274 L C 0.289 177.236 176.870 0.129 0.000 1.058 274 L CA -1.352 53.567 54.840 0.131 0.000 0.803 274 L CB 1.407 43.522 42.059 0.094 0.000 1.212 274 L HN 0.746 nan 8.230 nan 0.000 0.451 275 I N -2.304 118.320 120.570 0.090 0.000 2.913 275 I HA 0.680 4.851 4.170 0.002 0.000 0.302 275 I C -1.708 174.446 176.117 0.062 0.000 1.246 275 I CA -0.623 60.728 61.300 0.085 0.000 1.010 275 I CB 2.663 40.715 38.000 0.088 0.000 1.259 275 I HN 0.414 nan 8.210 nan 0.000 0.434 276 D N 2.235 122.664 120.400 0.048 0.000 2.596 276 D HA 0.626 5.268 4.640 0.002 0.000 0.262 276 D C -1.855 174.437 176.300 -0.013 0.000 1.210 276 D CA -0.142 53.871 54.000 0.021 0.000 0.873 276 D CB 2.820 43.626 40.800 0.012 0.000 1.408 276 D HN 0.953 nan 8.370 nan 0.000 0.441 277 N N -0.396 118.280 118.700 -0.041 0.000 3.322 277 N HA 0.542 5.283 4.740 0.002 0.000 0.233 277 N C -1.324 174.114 175.510 -0.120 0.000 1.399 277 N CA -0.641 52.319 53.050 -0.151 0.000 0.894 277 N CB 0.829 39.236 38.487 -0.134 0.000 1.440 277 N HN 0.445 nan 8.380 nan 0.000 0.503 278 I N -3.930 116.506 120.570 -0.223 0.000 3.229 278 I HA 0.672 4.843 4.170 0.002 0.000 0.313 278 I C -1.542 174.492 176.117 -0.139 0.000 1.317 278 I CA -1.285 59.939 61.300 -0.126 0.000 0.940 278 I CB 2.090 40.018 38.000 -0.121 0.000 1.315 278 I HN 0.460 nan 8.210 nan 0.000 0.484 279 I N 3.917 124.412 120.570 -0.124 0.000 2.468 279 I HA 0.460 4.631 4.170 0.002 0.000 0.285 279 I C -0.878 175.122 176.117 -0.194 0.000 1.039 279 I CA -0.733 60.465 61.300 -0.170 0.000 1.074 279 I CB 1.870 39.686 38.000 -0.306 0.000 1.228 279 I HN 0.326 nan 8.210 nan 0.000 0.436 280 I N 3.858 124.272 120.570 -0.259 0.000 2.441 280 I HA 0.929 5.100 4.170 0.002 0.000 0.295 280 I C 0.595 176.468 176.117 -0.407 0.000 0.994 280 I CA -0.376 60.687 61.300 -0.395 0.000 1.144 280 I CB 0.703 38.290 38.000 -0.689 0.000 1.314 280 I HN 0.838 nan 8.210 nan 0.000 0.445 281 G N 3.951 112.605 108.800 -0.243 0.000 2.225 281 G HA2 0.411 4.372 3.960 0.002 0.000 0.203 281 G HA3 0.411 4.372 3.960 0.002 0.000 0.203 281 G C -0.363 174.553 174.900 0.028 0.000 1.335 281 G CA 0.482 45.565 45.100 -0.028 0.000 1.183 281 G HN 1.428 nan 8.290 nan 0.000 0.488 282 A N -1.825 121.035 122.820 0.066 0.000 2.400 282 A HA 0.432 4.753 4.320 0.002 0.000 0.202 282 A C 0.284 177.911 177.584 0.072 0.000 2.711 282 A CA 1.183 53.256 52.037 0.061 0.000 1.407 282 A CB -0.263 18.770 19.000 0.055 0.000 0.690 282 A HN 0.665 nan 8.150 nan 0.000 0.481 283 E N 0.000 120.251 120.200 0.085 0.000 2.725 283 E HA 0.000 4.351 4.350 0.002 0.000 0.291 283 E CA 0.000 56.445 56.400 0.075 0.000 0.976 283 E CB 0.000 29.743 29.700 0.072 0.000 0.812 283 E HN 0.000 nan 8.360 nan 0.000 0.440