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 3frr_1_A DATA FIRST_RESID 2 DATA SEQUENCE LGSGFKAERL RVNLRLVINR LKLLEKKKTE LAQKARKEIA DYLAAGKDER DATA SEQUENCE ARIRVEHIIR EDYLVEAMEI LELYCDLLLA RFGLIQSMKE LDSGLAESVS DATA SEQUENCE TLIWAAPRLQ SEVAELKIVA DQLCAKYSKE YGKLCRTNQI GTVNDRLMHK DATA SEQUENCE LSVEAPPKIL VERYLIEIAK NYNVPYEPDS VVMAEA 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.876 176.870 0.010 0.000 1.165 2 L CA 0.000 54.845 54.840 0.008 0.000 0.813 2 L CB 0.000 42.064 42.059 0.008 0.000 0.961 3 G N -0.077 108.730 108.800 0.011 0.000 2.408 3 G HA2 0.255 4.213 3.960 -0.004 0.000 0.682 3 G HA3 0.255 4.213 3.960 -0.004 0.000 0.682 3 G C -1.380 173.533 174.900 0.022 0.000 1.303 3 G CA -0.068 45.041 45.100 0.015 0.000 0.966 3 G HN 0.635 nan 8.290 nan 0.000 0.560 4 S N -0.922 114.797 115.700 0.031 0.000 2.475 4 S HA 0.631 5.099 4.470 -0.004 0.000 0.298 4 S C 1.414 176.051 174.600 0.061 0.000 1.119 4 S CA 0.797 59.028 58.200 0.051 0.000 1.085 4 S CB 1.274 64.518 63.200 0.073 0.000 1.028 4 S HN 2.041 nan 8.310 nan 0.000 0.489 5 G N 3.089 111.932 108.800 0.072 0.000 2.848 5 G HA2 0.075 4.032 3.960 -0.004 0.000 0.208 5 G HA3 0.075 4.032 3.960 -0.004 0.000 0.208 5 G C 0.222 175.187 174.900 0.108 0.000 1.152 5 G CA -0.295 44.847 45.100 0.070 0.000 0.789 5 G HN 0.688 nan 8.290 nan 0.000 0.531 6 F N 1.672 121.605 119.950 -0.028 0.000 2.541 6 F HA 0.347 4.872 4.527 -0.004 0.000 0.378 6 F C 0.409 176.202 175.800 -0.012 0.000 1.068 6 F CA -0.330 57.649 58.000 -0.035 0.000 1.199 6 F CB 0.544 39.495 39.000 -0.083 0.000 1.091 6 F HN -0.188 nan 8.300 nan 0.000 0.555 7 K N 6.548 126.598 120.400 -0.584 0.000 2.478 7 K HA 0.369 4.686 4.320 -0.004 0.000 0.236 7 K C 0.683 176.804 176.600 -0.797 0.000 1.021 7 K CA -0.245 55.722 56.287 -0.534 0.000 1.010 7 K CB 1.352 33.713 32.500 -0.231 0.000 1.331 7 K HN 0.804 nan 8.250 nan 0.000 0.470 8 A N 2.611 124.839 122.820 -0.986 0.000 1.917 8 A HA -0.205 4.113 4.320 -0.004 0.000 0.219 8 A C 1.733 179.281 177.584 -0.058 0.000 1.182 8 A CA 1.501 53.211 52.037 -0.545 0.000 0.633 8 A CB -0.094 18.863 19.000 -0.072 0.000 0.819 8 A HN 0.592 nan 8.150 nan 0.000 0.448 9 E N -0.337 119.799 120.200 -0.107 0.000 2.150 9 E HA -0.119 4.228 4.350 -0.004 0.000 0.193 9 E C 2.173 178.724 176.600 -0.082 0.000 0.985 9 E CA 0.580 56.931 56.400 -0.082 0.000 0.814 9 E CB -0.325 29.330 29.700 -0.074 0.000 0.752 9 E HN 0.420 nan 8.360 nan 0.000 0.466 10 R N 0.525 120.970 120.500 -0.092 0.000 2.092 10 R HA -0.071 4.266 4.340 -0.004 0.000 0.231 10 R C 2.390 178.688 176.300 -0.004 0.000 1.119 10 R CA 0.420 56.488 56.100 -0.054 0.000 0.970 10 R CB -1.080 29.185 30.300 -0.059 0.000 0.864 10 R HN 0.198 nan 8.270 nan 0.000 0.440 11 L N 1.253 122.497 121.223 0.035 0.000 2.046 11 L HA -0.089 4.248 4.340 -0.004 0.000 0.208 11 L C 2.476 179.430 176.870 0.139 0.000 1.077 11 L CA 1.782 56.729 54.840 0.178 0.000 0.747 11 L CB -0.417 41.874 42.059 0.387 0.000 0.896 11 L HN 0.006 nan 8.230 nan 0.000 0.432 12 R N -0.991 119.499 120.500 -0.017 0.000 2.081 12 R HA -0.115 4.223 4.340 -0.004 0.000 0.235 12 R C 2.127 178.335 176.300 -0.153 0.000 1.131 12 R CA 1.755 57.666 56.100 -0.315 0.000 0.960 12 R CB -0.290 29.602 30.300 -0.681 0.000 0.856 12 R HN 0.369 nan 8.270 nan 0.000 0.436 13 V N 1.832 121.688 119.914 -0.098 0.000 2.261 13 V HA -0.271 3.846 4.120 -0.004 0.000 0.246 13 V C 1.957 178.037 176.094 -0.023 0.000 1.047 13 V CA 1.898 64.162 62.300 -0.060 0.000 1.015 13 V CB -0.543 31.252 31.823 -0.047 0.000 0.642 13 V HN 0.435 nan 8.190 nan 0.000 0.446 14 N N -0.124 118.578 118.700 0.004 0.000 2.309 14 N HA -0.051 4.686 4.740 -0.004 0.000 0.182 14 N C 1.829 177.366 175.510 0.045 0.000 1.018 14 N CA 1.078 54.145 53.050 0.028 0.000 0.876 14 N CB -0.164 38.348 38.487 0.042 0.000 0.972 14 N HN 0.396 nan 8.380 nan 0.000 0.434 15 L N 0.706 121.963 121.223 0.057 0.000 2.042 15 L HA -0.164 4.173 4.340 -0.004 0.000 0.210 15 L C 2.604 179.500 176.870 0.043 0.000 1.076 15 L CA 1.072 55.956 54.840 0.073 0.000 0.749 15 L CB -0.243 41.879 42.059 0.106 0.000 0.893 15 L HN 0.049 nan 8.230 nan 0.000 0.432 16 R N 0.567 121.073 120.500 0.010 0.000 2.092 16 R HA -0.104 4.234 4.340 -0.004 0.000 0.231 16 R C 2.091 178.397 176.300 0.010 0.000 1.119 16 R CA 1.532 57.634 56.100 0.003 0.000 0.970 16 R CB -0.710 29.577 30.300 -0.021 0.000 0.864 16 R HN 0.263 nan 8.270 nan 0.000 0.440 17 L N -0.508 120.721 121.223 0.010 0.000 2.046 17 L HA -0.146 4.191 4.340 -0.004 0.000 0.208 17 L C 2.273 179.155 176.870 0.021 0.000 1.077 17 L CA 1.037 55.884 54.840 0.012 0.000 0.747 17 L CB -0.465 41.600 42.059 0.010 0.000 0.896 17 L HN 0.021 nan 8.230 nan 0.000 0.432 18 V N 0.329 120.262 119.914 0.032 0.000 2.287 18 V HA -0.329 3.788 4.120 -0.004 0.000 0.248 18 V C 2.336 178.452 176.094 0.037 0.000 1.053 18 V CA 2.038 64.363 62.300 0.041 0.000 1.027 18 V CB -0.349 31.510 31.823 0.060 0.000 0.646 18 V HN 0.310 nan 8.190 nan 0.000 0.447 19 I N 0.496 121.088 120.570 0.036 0.000 2.163 19 I HA -0.266 3.901 4.170 -0.004 0.000 0.243 19 I C 2.364 178.493 176.117 0.020 0.000 1.085 19 I CA 1.662 62.980 61.300 0.030 0.000 1.347 19 I CB -0.526 37.491 38.000 0.030 0.000 1.044 19 I HN 0.379 nan 8.210 nan 0.000 0.408 20 N N 0.514 119.224 118.700 0.016 0.000 2.188 20 N HA -0.195 4.543 4.740 -0.004 0.000 0.184 20 N C 1.933 177.451 175.510 0.012 0.000 1.018 20 N CA 1.007 54.063 53.050 0.011 0.000 0.858 20 N CB -0.414 38.078 38.487 0.008 0.000 0.989 20 N HN 0.227 nan 8.380 nan 0.000 0.426 21 R N 1.285 121.794 120.500 0.015 0.000 2.092 21 R HA 0.103 4.440 4.340 -0.004 0.000 0.231 21 R C 2.078 178.388 176.300 0.016 0.000 1.119 21 R CA 0.886 56.995 56.100 0.015 0.000 0.970 21 R CB -0.629 29.681 30.300 0.018 0.000 0.864 21 R HN 0.205 nan 8.270 nan 0.000 0.440 22 L N 0.087 121.321 121.223 0.019 0.000 2.056 22 L HA -0.093 4.244 4.340 -0.004 0.000 0.207 22 L C 2.320 179.197 176.870 0.012 0.000 1.078 22 L CA 1.528 56.378 54.840 0.018 0.000 0.749 22 L CB -0.374 41.698 42.059 0.021 0.000 0.901 22 L HN 0.163 nan 8.230 nan 0.000 0.433 23 K N -0.122 120.284 120.400 0.010 0.000 2.057 23 K HA -0.219 4.098 4.320 -0.004 0.000 0.207 23 K C 2.027 178.631 176.600 0.006 0.000 1.049 23 K CA 1.286 57.577 56.287 0.006 0.000 0.931 23 K CB -0.266 32.238 32.500 0.006 0.000 0.714 23 K HN 0.081 nan 8.250 nan 0.000 0.440 24 L N 1.254 122.481 121.223 0.008 0.000 2.027 24 L HA -0.123 4.214 4.340 -0.004 0.000 0.206 24 L C 1.821 178.696 176.870 0.008 0.000 1.074 24 L CA 1.559 56.404 54.840 0.007 0.000 0.745 24 L CB -0.276 41.788 42.059 0.008 0.000 0.898 24 L HN 0.115 nan 8.230 nan 0.000 0.433 25 L N -0.828 120.401 121.223 0.009 0.000 2.201 25 L HA -0.152 4.186 4.340 -0.004 0.000 0.212 25 L C 2.438 179.313 176.870 0.007 0.000 1.105 25 L CA 1.012 55.857 54.840 0.010 0.000 0.775 25 L CB -0.559 41.507 42.059 0.012 0.000 0.913 25 L HN 0.347 nan 8.230 nan 0.000 0.440 26 E N 0.292 120.496 120.200 0.006 0.000 2.051 26 E HA -0.268 4.079 4.350 -0.004 0.000 0.192 26 E C 2.162 178.763 176.600 0.001 0.000 0.991 26 E CA 1.324 57.725 56.400 0.002 0.000 0.799 26 E CB -0.017 29.684 29.700 0.001 0.000 0.748 26 E HN 0.306 nan 8.360 nan 0.000 0.449 27 K N 1.352 121.754 120.400 0.003 0.000 2.002 27 K HA -0.211 4.107 4.320 -0.004 0.000 0.209 27 K C 2.220 178.824 176.600 0.005 0.000 1.048 27 K CA 1.441 57.730 56.287 0.003 0.000 0.930 27 K CB -0.024 32.478 32.500 0.003 0.000 0.714 27 K HN -0.108 nan 8.250 nan 0.000 0.438 28 K N 0.917 121.322 120.400 0.007 0.000 2.032 28 K HA -0.174 4.143 4.320 -0.004 0.000 0.209 28 K C 1.953 178.560 176.600 0.011 0.000 1.048 28 K CA 1.703 57.995 56.287 0.010 0.000 0.927 28 K CB 0.052 32.559 32.500 0.011 0.000 0.712 28 K HN 0.079 nan 8.250 nan 0.000 0.441 29 K N -0.366 120.038 120.400 0.008 0.000 2.097 29 K HA -0.080 4.237 4.320 -0.004 0.000 0.205 29 K C 2.074 178.676 176.600 0.003 0.000 1.050 29 K CA 1.722 58.011 56.287 0.005 0.000 0.938 29 K CB -0.055 32.443 32.500 -0.004 0.000 0.718 29 K HN 0.198 nan 8.250 nan 0.000 0.442 30 T N 1.352 115.908 114.554 0.002 0.000 2.746 30 T HA -0.133 4.215 4.350 -0.004 0.000 0.267 30 T C 1.570 176.276 174.700 0.010 0.000 1.039 30 T CA 1.365 63.467 62.100 0.003 0.000 1.142 30 T CB -0.120 68.748 68.868 -0.001 0.000 0.866 30 T HN 0.331 nan 8.240 nan 0.000 0.444 31 E N 0.819 121.026 120.200 0.012 0.000 2.072 31 E HA -0.021 4.327 4.350 -0.004 0.000 0.191 31 E C 2.240 178.854 176.600 0.022 0.000 0.985 31 E CA 0.781 57.191 56.400 0.016 0.000 0.801 31 E CB -0.288 29.420 29.700 0.014 0.000 0.750 31 E HN 0.394 nan 8.360 nan 0.000 0.452 32 L N 0.648 121.884 121.223 0.022 0.000 2.131 32 L HA -0.178 4.159 4.340 -0.004 0.000 0.210 32 L C 2.568 179.457 176.870 0.032 0.000 1.092 32 L CA 0.857 55.715 54.840 0.029 0.000 0.759 32 L CB -0.491 41.589 42.059 0.035 0.000 0.903 32 L HN 0.163 nan 8.230 nan 0.000 0.435 33 A N -0.511 122.325 122.820 0.026 0.000 1.972 33 A HA -0.272 4.045 4.320 -0.004 0.000 0.219 33 A C 2.210 179.820 177.584 0.042 0.000 1.169 33 A CA 1.709 53.764 52.037 0.029 0.000 0.635 33 A CB -0.421 18.592 19.000 0.020 0.000 0.810 33 A HN 0.368 nan 8.150 nan 0.000 0.446 34 Q N 0.244 120.071 119.800 0.046 0.000 2.084 34 Q HA -0.135 4.203 4.340 -0.004 0.000 0.202 34 Q C 1.902 177.945 176.000 0.072 0.000 0.978 34 Q CA 2.188 58.034 55.803 0.071 0.000 0.844 34 Q CB -0.289 28.487 28.738 0.063 0.000 0.898 34 Q HN 0.697 nan 8.270 nan 0.000 0.426 35 K N -0.591 119.836 120.400 0.045 0.000 2.097 35 K HA -0.067 4.250 4.320 -0.004 0.000 0.206 35 K C 2.009 178.608 176.600 -0.001 0.000 1.049 35 K CA 1.137 57.442 56.287 0.029 0.000 0.933 35 K CB -0.246 32.269 32.500 0.024 0.000 0.717 35 K HN 0.253 nan 8.250 nan 0.000 0.442 36 A N 1.486 124.308 122.820 0.003 0.000 1.930 36 A HA -0.143 4.174 4.320 -0.004 0.000 0.217 36 A C 2.031 179.573 177.584 -0.070 0.000 1.175 36 A CA 1.192 53.214 52.037 -0.025 0.000 0.627 36 A CB -0.303 18.710 19.000 0.021 0.000 0.815 36 A HN 0.184 nan 8.150 nan 0.000 0.443 37 R N -0.532 119.945 120.500 -0.037 0.000 2.092 37 R HA -0.115 4.222 4.340 -0.004 0.000 0.231 37 R C 2.245 178.368 176.300 -0.295 0.000 1.119 37 R CA 1.563 57.621 56.100 -0.071 0.000 0.970 37 R CB -0.191 30.158 30.300 0.081 0.000 0.864 37 R HN 0.461 nan 8.270 nan 0.000 0.440 38 K N 1.472 121.714 120.400 -0.264 0.000 2.057 38 K HA -0.194 4.123 4.320 -0.004 0.000 0.207 38 K C 1.812 178.223 176.600 -0.315 0.000 1.049 38 K CA 1.802 57.817 56.287 -0.454 0.000 0.931 38 K CB -0.090 32.353 32.500 -0.095 0.000 0.714 38 K HN 0.181 nan 8.250 nan 0.000 0.440 39 E N -0.166 119.927 120.200 -0.177 0.000 2.110 39 E HA -0.156 4.191 4.350 -0.004 0.000 0.193 39 E C 1.741 178.238 176.600 -0.173 0.000 0.988 39 E CA 1.140 57.471 56.400 -0.115 0.000 0.804 39 E CB 0.006 29.644 29.700 -0.102 0.000 0.745 39 E HN 0.258 nan 8.360 nan 0.000 0.458 40 I N 1.410 121.815 120.570 -0.276 0.000 2.226 40 I HA -0.222 3.945 4.170 -0.004 0.000 0.245 40 I C 2.549 178.566 176.117 -0.166 0.000 1.100 40 I CA 1.339 62.470 61.300 -0.280 0.000 1.374 40 I CB -1.616 36.241 38.000 -0.238 0.000 1.057 40 I HN 0.171 nan 8.210 nan 0.000 0.413 41 A N 0.542 123.188 122.820 -0.290 0.000 1.902 41 A HA -0.212 4.106 4.320 -0.004 0.000 0.217 41 A C 1.993 179.525 177.584 -0.087 0.000 1.181 41 A CA 1.825 53.705 52.037 -0.263 0.000 0.623 41 A CB -0.598 18.007 19.000 -0.658 0.000 0.818 41 A HN 0.355 nan 8.150 nan 0.000 0.443 42 D N -1.174 119.191 120.400 -0.058 0.000 2.123 42 D HA -0.176 4.462 4.640 -0.004 0.000 0.196 42 D C 1.663 178.039 176.300 0.127 0.000 0.992 42 D CA 1.400 55.428 54.000 0.047 0.000 0.833 42 D CB -0.415 40.427 40.800 0.070 0.000 0.954 42 D HN 0.544 nan 8.370 nan 0.000 0.455 43 Y N 1.068 121.331 120.300 -0.061 0.000 2.097 43 Y HA -0.124 4.424 4.550 -0.004 0.000 0.282 43 Y C 2.566 178.457 175.900 -0.015 0.000 1.152 43 Y CA 0.674 58.752 58.100 -0.036 0.000 1.136 43 Y CB -0.775 37.659 38.460 -0.043 0.000 0.975 43 Y HN -0.029 nan 8.280 nan 0.000 0.498 44 L N -1.106 120.207 121.223 0.150 0.000 2.083 44 L HA -0.219 4.119 4.340 -0.004 0.000 0.209 44 L C 2.549 179.474 176.870 0.091 0.000 1.083 44 L CA 1.156 56.064 54.840 0.112 0.000 0.752 44 L CB -0.966 41.140 42.059 0.077 0.000 0.899 44 L HN 0.183 nan 8.230 nan 0.000 0.433 45 A N -0.169 122.691 122.820 0.067 0.000 2.125 45 A HA 0.008 4.326 4.320 -0.004 0.000 0.219 45 A C 2.187 179.792 177.584 0.035 0.000 1.156 45 A CA 1.527 53.595 52.037 0.052 0.000 0.671 45 A CB -0.397 18.629 19.000 0.043 0.000 0.794 45 A HN 0.413 nan 8.150 nan 0.000 0.459 46 A N -1.177 121.658 122.820 0.024 0.000 2.390 46 A HA 0.500 4.817 4.320 -0.004 0.000 0.232 46 A C 1.158 178.735 177.584 -0.012 0.000 1.233 46 A CA 0.616 52.648 52.037 -0.008 0.000 0.907 46 A CB -0.050 18.920 19.000 -0.050 0.000 0.967 46 A HN 0.788 nan 8.150 nan 0.000 0.512 47 G N 0.423 109.230 108.800 0.012 0.000 4.160 47 G HA2 0.424 4.382 3.960 -0.004 0.000 0.341 47 G HA3 0.424 4.382 3.960 -0.004 0.000 0.341 47 G C -0.348 174.585 174.900 0.055 0.000 1.510 47 G CA -0.464 44.666 45.100 0.051 0.000 1.011 47 G HN 0.245 nan 8.290 nan 0.000 0.491 48 K N 1.534 121.956 120.400 0.036 0.000 2.278 48 K HA 0.120 4.437 4.320 -0.004 0.000 0.237 48 K C 0.281 176.956 176.600 0.125 0.000 1.229 48 K CA -0.331 55.972 56.287 0.027 0.000 1.155 48 K CB 0.729 33.158 32.500 -0.117 0.000 1.590 48 K HN 0.245 nan 8.250 nan 0.000 0.290 49 D N 1.566 122.049 120.400 0.139 0.000 2.097 49 D HA -0.206 4.431 4.640 -0.004 0.000 0.195 49 D C 1.752 178.157 176.300 0.175 0.000 0.989 49 D CA 1.293 55.417 54.000 0.207 0.000 0.827 49 D CB 0.245 41.179 40.800 0.223 0.000 0.966 49 D HN 0.428 nan 8.370 nan 0.000 0.456 50 E N 0.787 121.063 120.200 0.127 0.000 2.077 50 E HA -0.123 4.224 4.350 -0.004 0.000 0.193 50 E C 1.969 178.635 176.600 0.111 0.000 0.989 50 E CA 1.175 57.636 56.400 0.103 0.000 0.800 50 E CB 0.032 29.774 29.700 0.071 0.000 0.746 50 E HN 0.134 nan 8.360 nan 0.000 0.452 51 R N -0.187 120.397 120.500 0.141 0.000 2.096 51 R HA -0.024 4.313 4.340 -0.004 0.000 0.235 51 R C 2.389 178.836 176.300 0.245 0.000 1.127 51 R CA 1.118 57.347 56.100 0.215 0.000 0.968 51 R CB -0.405 30.039 30.300 0.239 0.000 0.861 51 R HN 0.257 nan 8.270 nan 0.000 0.440 52 A N 1.309 124.277 122.820 0.247 0.000 1.902 52 A HA -0.170 4.147 4.320 -0.004 0.000 0.217 52 A C 2.054 179.620 177.584 -0.030 0.000 1.181 52 A CA 1.173 53.239 52.037 0.049 0.000 0.623 52 A CB -0.361 18.661 19.000 0.037 0.000 0.818 52 A HN 0.219 nan 8.150 nan 0.000 0.443 53 R N -0.668 119.847 120.500 0.025 0.000 2.105 53 R HA -0.103 4.234 4.340 -0.004 0.000 0.239 53 R C 1.912 178.214 176.300 0.003 0.000 1.135 53 R CA 1.656 57.767 56.100 0.019 0.000 0.967 53 R CB -0.488 29.855 30.300 0.073 0.000 0.861 53 R HN 0.602 nan 8.270 nan 0.000 0.442 54 I N -0.232 120.347 120.570 0.015 0.000 2.235 54 I HA -0.197 3.970 4.170 -0.004 0.000 0.241 54 I C 2.691 178.793 176.117 -0.025 0.000 1.085 54 I CA 0.956 62.259 61.300 0.006 0.000 1.378 54 I CB -0.223 37.792 38.000 0.027 0.000 1.076 54 I HN 0.049 nan 8.210 nan 0.000 0.415 55 R N 0.603 121.071 120.500 -0.053 0.000 2.152 55 R HA -0.126 4.211 4.340 -0.004 0.000 0.232 55 R C 2.219 178.455 176.300 -0.106 0.000 1.117 55 R CA 0.943 56.977 56.100 -0.111 0.000 0.981 55 R CB -0.115 30.031 30.300 -0.255 0.000 0.870 55 R HN 0.219 nan 8.270 nan 0.000 0.451 56 V N 1.135 120.982 119.914 -0.113 0.000 2.913 56 V HA -0.138 3.980 4.120 -0.004 0.000 0.260 56 V C 1.384 177.403 176.094 -0.125 0.000 1.098 56 V CA 1.618 63.851 62.300 -0.113 0.000 1.121 56 V CB -0.198 31.561 31.823 -0.106 0.000 0.714 56 V HN 0.404 nan 8.190 nan 0.000 0.487 57 E N -0.868 119.281 120.200 -0.086 0.000 2.160 57 E HA -0.272 4.075 4.350 -0.004 0.000 0.195 57 E C 2.012 178.579 176.600 -0.056 0.000 0.991 57 E CA 1.400 57.748 56.400 -0.086 0.000 0.810 57 E CB -0.268 29.407 29.700 -0.041 0.000 0.742 57 E HN 0.767 nan 8.360 nan 0.000 0.466 58 H N 0.706 119.713 119.070 -0.106 0.000 2.353 58 H HA -0.088 4.466 4.556 -0.003 0.000 0.300 58 H C 2.144 177.423 175.328 -0.082 0.000 1.090 58 H CA 1.201 57.201 56.048 -0.081 0.000 1.327 58 H CB 0.106 29.825 29.762 -0.072 0.000 1.383 58 H HN 0.141 nan 8.280 nan 0.000 0.508 59 I N 0.484 120.991 120.570 -0.106 0.000 2.179 59 I HA -0.286 3.882 4.170 -0.004 0.000 0.242 59 I C 2.536 178.538 176.117 -0.190 0.000 1.088 59 I CA 0.969 62.194 61.300 -0.125 0.000 1.357 59 I CB -0.221 37.762 38.000 -0.029 0.000 1.051 59 I HN 0.214 nan 8.210 nan 0.000 0.409 60 I N 0.439 120.792 120.570 -0.361 0.000 2.163 60 I HA -0.315 3.853 4.170 -0.004 0.000 0.243 60 I C 2.757 178.833 176.117 -0.068 0.000 1.085 60 I CA 1.537 62.581 61.300 -0.428 0.000 1.347 60 I CB -0.454 37.238 38.000 -0.513 0.000 1.044 60 I HN 0.141 nan 8.210 nan 0.000 0.408 61 R N 0.364 120.811 120.500 -0.088 0.000 2.081 61 R HA -0.155 4.183 4.340 -0.004 0.000 0.235 61 R C 2.242 178.508 176.300 -0.057 0.000 1.131 61 R CA 1.169 57.246 56.100 -0.038 0.000 0.960 61 R CB -0.251 29.993 30.300 -0.093 0.000 0.856 61 R HN 0.366 nan 8.270 nan 0.000 0.436 62 E N 0.616 120.706 120.200 -0.184 0.000 2.106 62 E HA -0.147 4.201 4.350 -0.004 0.000 0.192 62 E C 1.518 178.082 176.600 -0.061 0.000 0.984 62 E CA 1.034 57.337 56.400 -0.161 0.000 0.806 62 E CB -0.142 29.401 29.700 -0.262 0.000 0.750 62 E HN 0.282 nan 8.360 nan 0.000 0.458 63 D N -0.020 120.351 120.400 -0.048 0.000 2.097 63 D HA -0.146 4.491 4.640 -0.004 0.000 0.195 63 D C 1.893 178.160 176.300 -0.056 0.000 0.989 63 D CA 0.906 54.879 54.000 -0.046 0.000 0.827 63 D CB -0.416 40.368 40.800 -0.026 0.000 0.966 63 D HN 0.222 nan 8.370 nan 0.000 0.456 64 Y N 0.425 120.713 120.300 -0.020 0.000 2.224 64 Y HA -0.121 4.422 4.550 -0.011 0.000 0.289 64 Y C 2.177 178.063 175.900 -0.024 0.000 1.146 64 Y CA 0.533 58.618 58.100 -0.024 0.000 1.182 64 Y CB -0.470 37.949 38.460 -0.068 0.000 0.983 64 Y HN -0.025 nan 8.280 nan 0.000 0.524 65 L N -0.801 120.492 121.223 0.116 0.000 2.046 65 L HA -0.142 4.195 4.340 -0.004 0.000 0.208 65 L C 2.148 179.044 176.870 0.042 0.000 1.077 65 L CA 1.429 56.306 54.840 0.060 0.000 0.747 65 L CB -0.893 41.175 42.059 0.016 0.000 0.896 65 L HN 0.026 nan 8.230 nan 0.000 0.432 66 V N -0.121 119.806 119.914 0.022 0.000 2.407 66 V HA -0.276 3.841 4.120 -0.004 0.000 0.248 66 V C 2.494 178.597 176.094 0.015 0.000 1.055 66 V CA 2.030 64.337 62.300 0.010 0.000 1.049 66 V CB -0.634 31.187 31.823 -0.004 0.000 0.662 66 V HN 0.526 nan 8.190 nan 0.000 0.455 67 E N 0.197 120.412 120.200 0.025 0.000 2.106 67 E HA -0.133 4.214 4.350 -0.004 0.000 0.192 67 E C 2.338 178.961 176.600 0.039 0.000 0.984 67 E CA 1.140 57.557 56.400 0.029 0.000 0.806 67 E CB -0.316 29.410 29.700 0.044 0.000 0.750 67 E HN 0.605 nan 8.360 nan 0.000 0.458 68 A N 1.286 124.145 122.820 0.066 0.000 1.902 68 A HA -0.197 4.120 4.320 -0.004 0.000 0.217 68 A C 2.176 179.780 177.584 0.033 0.000 1.181 68 A CA 1.348 53.423 52.037 0.064 0.000 0.623 68 A CB -0.461 18.596 19.000 0.095 0.000 0.818 68 A HN 0.139 nan 8.150 nan 0.000 0.443 69 M N -0.741 118.877 119.600 0.030 0.000 2.149 69 M HA -0.162 4.316 4.480 -0.004 0.000 0.261 69 M C 2.024 178.319 176.300 -0.008 0.000 1.064 69 M CA 1.362 56.673 55.300 0.018 0.000 1.102 69 M CB -0.479 32.132 32.600 0.018 0.000 1.369 69 M HN 0.407 nan 8.290 nan 0.000 0.408 70 E N 0.625 120.814 120.200 -0.018 0.000 2.085 70 E HA -0.172 4.175 4.350 -0.004 0.000 0.194 70 E C 1.951 178.495 176.600 -0.093 0.000 0.994 70 E CA 1.370 57.746 56.400 -0.040 0.000 0.801 70 E CB -0.349 29.331 29.700 -0.032 0.000 0.743 70 E HN 0.583 nan 8.360 nan 0.000 0.453 71 I N 0.976 121.473 120.570 -0.121 0.000 2.179 71 I HA -0.282 3.885 4.170 -0.004 0.000 0.242 71 I C 2.523 178.404 176.117 -0.394 0.000 1.088 71 I CA 0.930 62.062 61.300 -0.281 0.000 1.357 71 I CB -0.283 37.577 38.000 -0.233 0.000 1.051 71 I HN 0.047 nan 8.210 nan 0.000 0.409 72 L N 0.145 121.273 121.223 -0.158 0.000 2.083 72 L HA -0.224 4.113 4.340 -0.004 0.000 0.209 72 L C 2.553 179.422 176.870 -0.002 0.000 1.083 72 L CA 1.311 56.137 54.840 -0.024 0.000 0.752 72 L CB -0.632 41.473 42.059 0.076 0.000 0.899 72 L HN 0.307 nan 8.230 nan 0.000 0.433 73 E N 0.459 120.642 120.200 -0.029 0.000 2.085 73 E HA -0.232 4.115 4.350 -0.004 0.000 0.194 73 E C 2.383 178.982 176.600 -0.002 0.000 0.994 73 E CA 1.142 57.541 56.400 -0.001 0.000 0.801 73 E CB -0.033 29.660 29.700 -0.011 0.000 0.743 73 E HN 0.464 nan 8.360 nan 0.000 0.453 74 L N -0.022 121.154 121.223 -0.077 0.000 2.042 74 L HA -0.228 4.109 4.340 -0.004 0.000 0.210 74 L C 2.487 179.409 176.870 0.087 0.000 1.076 74 L CA 1.134 55.942 54.840 -0.052 0.000 0.749 74 L CB -0.511 41.449 42.059 -0.165 0.000 0.893 74 L HN 0.246 nan 8.230 nan 0.000 0.432 75 Y N -0.953 119.380 120.300 0.055 0.000 2.242 75 Y HA -0.192 4.354 4.550 -0.006 0.000 0.291 75 Y C 2.763 178.710 175.900 0.079 0.000 1.137 75 Y CA 0.252 58.391 58.100 0.064 0.000 1.181 75 Y CB -1.335 37.166 38.460 0.068 0.000 0.989 75 Y HN 0.231 nan 8.280 nan 0.000 0.527 76 C N -0.189 119.253 119.300 0.235 0.000 2.432 76 C HA -0.173 4.285 4.460 -0.004 0.000 0.277 76 C C 2.517 177.595 174.990 0.148 0.000 1.249 76 C CA 1.026 60.149 59.018 0.174 0.000 1.725 76 C CB -0.814 27.003 27.740 0.128 0.000 2.028 76 C HN 0.486 nan 8.230 nan 0.000 0.477 77 D N 0.438 120.910 120.400 0.120 0.000 2.117 77 D HA -0.110 4.527 4.640 -0.004 0.000 0.197 77 D C 1.946 178.316 176.300 0.115 0.000 0.987 77 D CA 0.919 54.977 54.000 0.096 0.000 0.829 77 D CB -0.438 40.403 40.800 0.068 0.000 0.961 77 D HN 0.318 nan 8.370 nan 0.000 0.460 78 L N 0.627 121.935 121.223 0.142 0.000 2.012 78 L HA -0.128 4.209 4.340 -0.004 0.000 0.210 78 L C 2.269 179.227 176.870 0.146 0.000 1.073 78 L CA 1.397 56.321 54.840 0.139 0.000 0.748 78 L CB -0.480 41.675 42.059 0.161 0.000 0.891 78 L HN 0.051 nan 8.230 nan 0.000 0.431 79 L N -1.487 119.840 121.223 0.174 0.000 2.093 79 L HA -0.225 4.112 4.340 -0.004 0.000 0.208 79 L C 2.514 179.572 176.870 0.314 0.000 1.085 79 L CA 1.109 56.079 54.840 0.216 0.000 0.755 79 L CB -0.537 41.662 42.059 0.233 0.000 0.904 79 L HN 0.332 nan 8.230 nan 0.000 0.435 80 L N -0.305 121.062 121.223 0.240 0.000 2.017 80 L HA -0.192 4.146 4.340 -0.004 0.000 0.208 80 L C 2.906 179.878 176.870 0.171 0.000 1.073 80 L CA 1.245 56.194 54.840 0.182 0.000 0.745 80 L CB -0.657 41.444 42.059 0.070 0.000 0.894 80 L HN 0.230 nan 8.230 nan 0.000 0.432 81 A N -0.371 122.530 122.820 0.136 0.000 1.902 81 A HA -0.145 4.173 4.320 -0.004 0.000 0.217 81 A C 1.911 179.574 177.584 0.132 0.000 1.181 81 A CA 1.335 53.438 52.037 0.110 0.000 0.623 81 A CB -0.260 18.791 19.000 0.086 0.000 0.818 81 A HN 0.271 nan 8.150 nan 0.000 0.443 82 R N -1.492 119.098 120.500 0.149 0.000 2.586 82 R HA 0.227 4.564 4.340 -0.004 0.000 0.306 82 R C 0.734 177.126 176.300 0.152 0.000 1.079 82 R CA -0.340 55.834 56.100 0.124 0.000 1.083 82 R CB -0.882 29.465 30.300 0.078 0.000 1.306 82 R HN 0.573 nan 8.270 nan 0.000 0.567 83 F N 1.218 121.206 119.950 0.064 0.000 2.202 83 F HA -0.098 4.426 4.527 -0.005 0.000 0.301 83 F C 2.182 178.029 175.800 0.078 0.000 1.082 83 F CA 1.678 59.726 58.000 0.080 0.000 1.313 83 F CB -0.171 38.874 39.000 0.076 0.000 1.024 83 F HN 0.202 nan 8.300 nan 0.000 0.495 84 G N 0.334 109.240 108.800 0.177 0.000 2.475 84 G HA2 -0.265 3.692 3.960 -0.004 0.000 0.220 84 G HA3 -0.265 3.692 3.960 -0.004 0.000 0.220 84 G C 1.776 176.675 174.900 -0.001 0.000 1.125 84 G CA 1.095 46.247 45.100 0.088 0.000 0.755 84 G HN 0.433 nan 8.290 nan 0.000 0.565 85 L N -0.215 121.000 121.223 -0.012 0.000 2.201 85 L HA 0.030 4.368 4.340 -0.004 0.000 0.212 85 L C 2.736 179.565 176.870 -0.068 0.000 1.105 85 L CA 0.478 55.301 54.840 -0.029 0.000 0.775 85 L CB -0.216 41.835 42.059 -0.014 0.000 0.913 85 L HN 0.259 nan 8.230 nan 0.000 0.440 86 I N -0.463 120.010 120.570 -0.162 0.000 2.270 86 I HA -0.256 3.911 4.170 -0.004 0.000 0.239 86 I C 2.668 178.631 176.117 -0.257 0.000 1.080 86 I CA 1.129 62.292 61.300 -0.228 0.000 1.383 86 I CB -0.218 37.531 38.000 -0.418 0.000 1.097 86 I HN 0.324 nan 8.210 nan 0.000 0.420 87 Q N 0.099 119.740 119.800 -0.265 0.000 2.245 87 Q HA -0.016 4.321 4.340 -0.004 0.000 0.201 87 Q C 1.757 177.750 176.000 -0.011 0.000 0.955 87 Q CA 1.437 57.201 55.803 -0.065 0.000 0.870 87 Q CB -0.073 28.691 28.738 0.042 0.000 0.945 87 Q HN 0.227 nan 8.270 nan 0.000 0.461 88 S N -0.260 115.425 115.700 -0.024 0.000 2.517 88 S HA 0.297 4.764 4.470 -0.004 0.000 0.214 88 S C 0.264 174.852 174.600 -0.019 0.000 0.991 88 S CA 0.025 58.224 58.200 -0.002 0.000 0.906 88 S CB 0.250 63.459 63.200 0.015 0.000 0.789 88 S HN 0.289 nan 8.310 nan 0.000 0.513 89 M N 1.405 120.981 119.600 -0.040 0.000 2.465 89 M HA 0.347 4.824 4.480 -0.004 0.000 0.316 89 M C 0.842 177.107 176.300 -0.058 0.000 1.121 89 M CA -0.603 54.675 55.300 -0.037 0.000 0.934 89 M CB 2.182 34.766 32.600 -0.026 0.000 1.692 89 M HN -0.122 nan 8.290 nan 0.000 0.444 90 K N 0.647 121.017 120.400 -0.050 0.000 2.137 90 K HA 0.145 4.463 4.320 -0.004 0.000 0.202 90 K C -0.135 176.455 176.600 -0.018 0.000 1.052 90 K CA 0.858 57.105 56.287 -0.067 0.000 0.961 90 K CB 0.115 32.581 32.500 -0.056 0.000 0.741 90 K HN 0.646 nan 8.250 nan 0.000 0.452 91 E N 1.365 121.562 120.200 -0.006 0.000 2.349 91 E HA 0.131 4.479 4.350 -0.004 0.000 0.265 91 E C -0.791 175.812 176.600 0.005 0.000 1.064 91 E CA -0.694 55.701 56.400 -0.009 0.000 0.886 91 E CB 0.950 30.624 29.700 -0.043 0.000 1.036 91 E HN 0.020 nan 8.360 nan 0.000 0.413 92 L N 2.809 123.948 121.223 -0.139 0.000 2.418 92 L HA 0.060 4.397 4.340 -0.004 0.000 0.274 92 L C -0.285 176.444 176.870 -0.234 0.000 1.135 92 L CA 0.249 54.855 54.840 -0.389 0.000 0.870 92 L CB 0.314 41.873 42.059 -0.833 0.000 1.154 92 L HN 0.402 nan 8.230 nan 0.000 0.462 93 D N 2.169 122.468 120.400 -0.168 0.000 2.458 93 D HA -0.006 4.632 4.640 -0.004 0.000 0.243 93 D C 1.363 177.587 176.300 -0.126 0.000 1.146 93 D CA 0.941 54.873 54.000 -0.112 0.000 0.877 93 D CB 1.104 41.860 40.800 -0.073 0.000 1.176 93 D HN 0.740 nan 8.370 nan 0.000 0.461 94 S N 2.231 117.874 115.700 -0.095 0.000 2.387 94 S HA -0.173 4.294 4.470 -0.004 0.000 0.230 94 S C 2.047 176.601 174.600 -0.077 0.000 1.035 94 S CA 0.951 59.100 58.200 -0.085 0.000 1.014 94 S CB -0.542 62.622 63.200 -0.060 0.000 0.836 94 S HN 0.583 nan 8.310 nan 0.000 0.466 95 G N 0.592 109.354 108.800 -0.063 0.000 2.650 95 G HA2 0.237 4.194 3.960 -0.004 0.000 0.214 95 G HA3 0.237 4.194 3.960 -0.004 0.000 0.214 95 G C 1.285 176.148 174.900 -0.062 0.000 1.136 95 G CA 0.333 45.404 45.100 -0.050 0.000 0.789 95 G HN 0.534 nan 8.290 nan 0.000 0.536 96 L N 0.151 121.323 121.223 -0.085 0.000 2.585 96 L HA 0.248 4.585 4.340 -0.004 0.000 0.226 96 L C 3.005 179.789 176.870 -0.143 0.000 1.113 96 L CA 0.393 55.173 54.840 -0.099 0.000 0.876 96 L CB 0.044 42.051 42.059 -0.086 0.000 1.072 96 L HN 0.239 nan 8.230 nan 0.000 0.468 97 A N 0.731 123.464 122.820 -0.147 0.000 1.917 97 A HA -0.281 4.037 4.320 -0.004 0.000 0.219 97 A C 2.227 179.737 177.584 -0.123 0.000 1.182 97 A CA 2.163 54.121 52.037 -0.132 0.000 0.633 97 A CB -0.380 18.558 19.000 -0.103 0.000 0.819 97 A HN 0.491 nan 8.150 nan 0.000 0.448 98 E N 0.284 120.384 120.200 -0.167 0.000 2.051 98 E HA -0.188 4.159 4.350 -0.004 0.000 0.192 98 E C 2.253 178.590 176.600 -0.439 0.000 0.991 98 E CA 1.777 58.029 56.400 -0.248 0.000 0.799 98 E CB -0.163 29.398 29.700 -0.232 0.000 0.748 98 E HN 0.745 nan 8.360 nan 0.000 0.449 99 S N -0.034 115.362 115.700 -0.508 0.000 2.356 99 S HA -0.137 4.331 4.470 -0.004 0.000 0.223 99 S C 2.156 176.622 174.600 -0.223 0.000 1.032 99 S CA 1.343 59.178 58.200 -0.609 0.000 1.005 99 S CB -0.691 62.334 63.200 -0.291 0.000 0.867 99 S HN 0.171 nan 8.310 nan 0.000 0.449 100 V N 3.118 122.969 119.914 -0.106 0.000 2.295 100 V HA -0.161 3.956 4.120 -0.004 0.000 0.246 100 V C 3.218 179.345 176.094 0.056 0.000 1.049 100 V CA 2.070 64.382 62.300 0.019 0.000 1.024 100 V CB -1.285 30.535 31.823 -0.005 0.000 0.648 100 V HN 0.818 nan 8.190 nan 0.000 0.447 101 S N -0.539 115.171 115.700 0.017 0.000 2.382 101 S HA -0.218 4.249 4.470 -0.004 0.000 0.228 101 S C 1.926 176.546 174.600 0.034 0.000 1.027 101 S CA 1.929 60.126 58.200 -0.006 0.000 0.991 101 S CB -0.838 62.334 63.200 -0.047 0.000 0.823 101 S HN 0.569 nan 8.310 nan 0.000 0.469 102 T N 2.924 117.476 114.554 -0.004 0.000 2.777 102 T HA 0.160 4.507 4.350 -0.004 0.000 0.266 102 T C 1.728 176.567 174.700 0.231 0.000 1.040 102 T CA 1.302 63.463 62.100 0.101 0.000 1.141 102 T CB -0.501 68.400 68.868 0.055 0.000 0.868 102 T HN 0.299 nan 8.240 nan 0.000 0.444 103 L N 0.234 121.561 121.223 0.173 0.000 2.046 103 L HA -0.034 4.303 4.340 -0.004 0.000 0.208 103 L C 2.401 179.370 176.870 0.166 0.000 1.077 103 L CA 1.179 56.134 54.840 0.192 0.000 0.747 103 L CB -0.555 41.609 42.059 0.174 0.000 0.896 103 L HN 0.265 nan 8.230 nan 0.000 0.432 104 I N -1.545 119.111 120.570 0.144 0.000 2.252 104 I HA -0.312 3.855 4.170 -0.004 0.000 0.245 104 I C 2.387 178.569 176.117 0.108 0.000 1.102 104 I CA 1.556 62.918 61.300 0.104 0.000 1.385 104 I CB -0.324 37.712 38.000 0.060 0.000 1.064 104 I HN 0.376 nan 8.210 nan 0.000 0.414 105 W N 1.622 122.911 121.300 -0.020 0.000 2.358 105 W HA -0.229 4.432 4.660 0.000 0.000 0.303 105 W C 2.527 179.051 176.519 0.007 0.000 1.208 105 W CA 1.958 59.292 57.345 -0.018 0.000 1.274 105 W CB -0.076 29.370 29.460 -0.022 0.000 1.138 105 W HN 0.079 nan 8.180 nan 0.000 0.515 106 A N 0.381 123.373 122.820 0.287 0.000 1.968 106 A HA 0.031 4.348 4.320 -0.004 0.000 0.217 106 A C 2.038 179.599 177.584 -0.038 0.000 1.169 106 A CA 1.885 54.006 52.037 0.141 0.000 0.638 106 A CB -1.415 17.748 19.000 0.272 0.000 0.812 106 A HN 0.374 nan 8.150 nan 0.000 0.446 107 A N 0.952 123.768 122.820 -0.006 0.000 1.869 107 A HA -0.148 4.170 4.320 -0.004 0.000 0.218 107 A C 0.368 177.907 177.584 -0.075 0.000 1.203 107 A CA 2.084 54.110 52.037 -0.017 0.000 0.638 107 A CB -1.709 17.299 19.000 0.013 0.000 0.831 107 A HN 0.507 nan 8.150 nan 0.000 0.450 108 P HA -0.078 nan 4.420 nan 0.000 0.226 108 P C 1.026 178.223 177.300 -0.171 0.000 1.153 108 P CA 0.982 63.996 63.100 -0.143 0.000 0.777 108 P CB -0.111 31.489 31.700 -0.166 0.000 0.794 109 R N -0.462 119.892 120.500 -0.243 0.000 2.115 109 R HA 0.119 4.456 4.340 -0.004 0.000 0.226 109 R C 2.194 178.433 176.300 -0.103 0.000 1.100 109 R CA 1.028 56.999 56.100 -0.215 0.000 0.980 109 R CB -0.565 29.541 30.300 -0.322 0.000 0.875 109 R HN 0.229 nan 8.270 nan 0.000 0.445 110 L N 0.463 121.646 121.223 -0.067 0.000 2.817 110 L HA 0.119 4.456 4.340 -0.004 0.000 0.248 110 L C 1.808 178.670 176.870 -0.014 0.000 1.133 110 L CA 0.020 54.846 54.840 -0.022 0.000 0.935 110 L CB -0.010 42.054 42.059 0.008 0.000 1.266 110 L HN 0.253 nan 8.230 nan 0.000 0.535 111 Q N 0.695 120.481 119.800 -0.024 0.000 2.234 111 Q HA -0.192 4.145 4.340 -0.004 0.000 0.206 111 Q C 2.042 178.037 176.000 -0.009 0.000 0.980 111 Q CA 1.962 57.758 55.803 -0.012 0.000 0.869 111 Q CB -0.409 28.319 28.738 -0.017 0.000 0.912 111 Q HN 0.458 nan 8.270 nan 0.000 0.436 112 S N 0.503 116.194 115.700 -0.015 0.000 2.419 112 S HA -0.168 4.299 4.470 -0.004 0.000 0.233 112 S C 1.558 176.157 174.600 -0.001 0.000 1.016 112 S CA 1.308 59.503 58.200 -0.009 0.000 0.974 112 S CB -0.086 63.107 63.200 -0.012 0.000 0.786 112 S HN 0.576 nan 8.310 nan 0.000 0.492 113 E N -0.072 120.129 120.200 0.002 0.000 2.413 113 E HA 0.211 4.559 4.350 -0.004 0.000 0.203 113 E C -0.567 176.039 176.600 0.010 0.000 0.957 113 E CA 0.185 56.589 56.400 0.008 0.000 0.950 113 E CB 1.084 30.790 29.700 0.010 0.000 0.957 113 E HN 0.344 nan 8.360 nan 0.000 0.497 114 V N 1.609 121.530 119.914 0.011 0.000 2.383 114 V HA 0.244 4.361 4.120 -0.004 0.000 0.261 114 V C 0.729 176.833 176.094 0.016 0.000 0.987 114 V CA -0.076 62.234 62.300 0.017 0.000 0.853 114 V CB 0.784 32.621 31.823 0.024 0.000 1.095 114 V HN 0.137 nan 8.190 nan 0.000 0.461 115 A N 2.054 124.882 122.820 0.013 0.000 1.978 115 A HA -0.132 4.185 4.320 -0.004 0.000 0.220 115 A C 1.908 179.503 177.584 0.018 0.000 1.170 115 A CA 1.789 53.833 52.037 0.012 0.000 0.636 115 A CB -0.074 18.931 19.000 0.009 0.000 0.810 115 A HN 0.685 nan 8.150 nan 0.000 0.448 116 E N -0.788 119.425 120.200 0.023 0.000 2.347 116 E HA -0.041 4.307 4.350 -0.004 0.000 0.196 116 E C 1.655 178.281 176.600 0.043 0.000 1.008 116 E CA 0.301 56.719 56.400 0.030 0.000 0.852 116 E CB -0.209 29.508 29.700 0.029 0.000 0.783 116 E HN 0.480 nan 8.360 nan 0.000 0.505 117 L N 1.139 122.388 121.223 0.043 0.000 2.131 117 L HA -0.137 4.200 4.340 -0.004 0.000 0.210 117 L C 1.954 178.856 176.870 0.052 0.000 1.092 117 L CA 1.766 56.639 54.840 0.055 0.000 0.759 117 L CB -0.229 41.862 42.059 0.053 0.000 0.903 117 L HN -0.031 nan 8.230 nan 0.000 0.435 118 K N -0.464 119.957 120.400 0.035 0.000 2.097 118 K HA -0.151 4.166 4.320 -0.004 0.000 0.205 118 K C 2.062 178.690 176.600 0.046 0.000 1.050 118 K CA 1.650 57.955 56.287 0.031 0.000 0.938 118 K CB -0.158 32.351 32.500 0.015 0.000 0.718 118 K HN 0.397 nan 8.250 nan 0.000 0.442 119 I N 0.549 121.147 120.570 0.048 0.000 2.179 119 I HA -0.270 3.897 4.170 -0.004 0.000 0.242 119 I C 2.224 178.392 176.117 0.085 0.000 1.088 119 I CA 0.815 62.148 61.300 0.056 0.000 1.357 119 I CB -0.280 37.746 38.000 0.044 0.000 1.051 119 I HN -0.045 nan 8.210 nan 0.000 0.409 120 V N 1.270 121.241 119.914 0.094 0.000 2.252 120 V HA -0.370 3.748 4.120 -0.004 0.000 0.249 120 V C 2.745 178.927 176.094 0.146 0.000 1.056 120 V CA 2.328 64.707 62.300 0.132 0.000 1.022 120 V CB -1.089 30.812 31.823 0.131 0.000 0.641 120 V HN 0.538 nan 8.190 nan 0.000 0.445 121 A N -0.518 122.373 122.820 0.118 0.000 1.930 121 A HA -0.228 4.089 4.320 -0.004 0.000 0.217 121 A C 1.978 179.632 177.584 0.117 0.000 1.175 121 A CA 1.896 54.003 52.037 0.117 0.000 0.627 121 A CB -0.618 18.431 19.000 0.081 0.000 0.815 121 A HN 0.549 nan 8.150 nan 0.000 0.443 122 D N -0.481 119.978 120.400 0.098 0.000 2.144 122 D HA -0.126 4.511 4.640 -0.004 0.000 0.199 122 D C 2.145 178.524 176.300 0.132 0.000 0.984 122 D CA 1.110 55.166 54.000 0.095 0.000 0.834 122 D CB -0.202 40.640 40.800 0.070 0.000 0.955 122 D HN 0.337 nan 8.370 nan 0.000 0.465 123 Q N -0.006 119.894 119.800 0.166 0.000 2.119 123 Q HA -0.002 4.335 4.340 -0.004 0.000 0.201 123 Q C 2.588 178.759 176.000 0.285 0.000 0.972 123 Q CA 0.441 56.403 55.803 0.265 0.000 0.847 123 Q CB -0.285 28.614 28.738 0.268 0.000 0.903 123 Q HN 0.382 nan 8.270 nan 0.000 0.433 124 L N -0.492 120.864 121.223 0.223 0.000 2.093 124 L HA -0.196 4.141 4.340 -0.004 0.000 0.208 124 L C 2.550 179.533 176.870 0.188 0.000 1.085 124 L CA 0.758 55.718 54.840 0.200 0.000 0.755 124 L CB -0.411 41.811 42.059 0.272 0.000 0.904 124 L HN 0.214 nan 8.230 nan 0.000 0.435 125 C N -0.451 118.956 119.300 0.179 0.000 2.440 125 C HA -0.057 4.401 4.460 -0.004 0.000 0.278 125 C C 3.124 178.170 174.990 0.094 0.000 1.295 125 C CA 0.531 59.647 59.018 0.164 0.000 1.738 125 C CB -1.001 26.814 27.740 0.125 0.000 1.987 125 C HN 0.603 nan 8.230 nan 0.000 0.492 126 A N 0.900 123.773 122.820 0.088 0.000 1.902 126 A HA -0.220 4.098 4.320 -0.004 0.000 0.217 126 A C 2.085 179.625 177.584 -0.073 0.000 1.181 126 A CA 2.306 54.387 52.037 0.074 0.000 0.623 126 A CB -0.438 18.675 19.000 0.187 0.000 0.818 126 A HN 0.553 nan 8.150 nan 0.000 0.443 127 K N -1.297 118.912 120.400 -0.319 0.000 2.031 127 K HA -0.078 4.239 4.320 -0.004 0.000 0.205 127 K C 1.068 177.224 176.600 -0.740 0.000 1.049 127 K CA 1.594 57.343 56.287 -0.897 0.000 0.939 127 K CB -0.435 31.038 32.500 -1.712 0.000 0.717 127 K HN 0.469 nan 8.250 nan 0.000 0.438 128 Y N 0.767 120.959 120.300 -0.180 0.000 2.458 128 Y HA 0.312 4.860 4.550 -0.003 0.000 0.256 128 Y C -0.390 175.480 175.900 -0.049 0.000 1.159 128 Y CA 0.218 58.207 58.100 -0.185 0.000 1.261 128 Y CB 0.036 38.304 38.460 -0.319 0.000 1.119 128 Y HN 0.192 nan 8.280 nan 0.000 0.524 129 S N -1.397 114.366 115.700 0.105 0.000 2.922 129 S HA -0.152 4.315 4.470 -0.004 0.000 0.854 129 S C 0.277 174.969 174.600 0.153 0.000 0.921 129 S CA -0.352 57.914 58.200 0.110 0.000 1.418 129 S CB -0.594 62.664 63.200 0.097 0.000 1.015 129 S HN 0.382 nan 8.310 nan 0.000 0.230 130 K N 1.479 121.938 120.400 0.097 0.000 2.147 130 K HA -0.142 4.175 4.320 -0.004 0.000 0.205 130 K C 1.884 178.532 176.600 0.079 0.000 1.049 130 K CA 2.045 58.380 56.287 0.080 0.000 0.936 130 K CB -0.290 32.242 32.500 0.052 0.000 0.722 130 K HN 0.695 nan 8.250 nan 0.000 0.446 131 E N -0.031 120.222 120.200 0.090 0.000 2.051 131 E HA -0.217 4.130 4.350 -0.004 0.000 0.192 131 E C 1.736 178.402 176.600 0.110 0.000 0.991 131 E CA 1.266 57.715 56.400 0.082 0.000 0.799 131 E CB -0.370 29.377 29.700 0.078 0.000 0.748 131 E HN 0.325 nan 8.360 nan 0.000 0.449 132 Y N 1.109 121.427 120.300 0.031 0.000 2.165 132 Y HA -0.167 4.380 4.550 -0.005 0.000 0.286 132 Y C 2.307 178.231 175.900 0.039 0.000 1.155 132 Y CA 1.934 60.052 58.100 0.031 0.000 1.164 132 Y CB -0.752 37.733 38.460 0.041 0.000 0.978 132 Y HN 0.054 nan 8.280 nan 0.000 0.513 133 G N 0.136 108.941 108.800 0.008 0.000 2.442 133 G HA2 -0.286 3.671 3.960 -0.004 0.000 0.219 133 G HA3 -0.286 3.671 3.960 -0.004 0.000 0.219 133 G C 1.693 176.538 174.900 -0.093 0.000 1.141 133 G CA 1.095 46.152 45.100 -0.071 0.000 0.763 133 G HN 0.415 nan 8.290 nan 0.000 0.554 134 K N -0.260 120.113 120.400 -0.045 0.000 2.155 134 K HA 0.167 4.484 4.320 -0.004 0.000 0.203 134 K C 2.423 178.994 176.600 -0.048 0.000 1.052 134 K CA 0.420 56.687 56.287 -0.033 0.000 0.948 134 K CB -0.178 32.317 32.500 -0.007 0.000 0.728 134 K HN 0.271 nan 8.250 nan 0.000 0.448 135 L N 0.241 121.415 121.223 -0.083 0.000 2.217 135 L HA -0.180 4.158 4.340 -0.004 0.000 0.211 135 L C 2.330 179.127 176.870 -0.122 0.000 1.107 135 L CA 0.611 55.400 54.840 -0.085 0.000 0.783 135 L CB -0.403 41.611 42.059 -0.075 0.000 0.919 135 L HN 0.296 nan 8.230 nan 0.000 0.442 136 C N -0.467 118.693 119.300 -0.232 0.000 2.466 136 C HA -0.065 4.393 4.460 -0.004 0.000 0.278 136 C C 2.826 177.871 174.990 0.093 0.000 1.288 136 C CA 0.276 59.199 59.018 -0.159 0.000 1.722 136 C CB -0.806 26.750 27.740 -0.307 0.000 2.017 136 C HN 0.422 nan 8.230 nan 0.000 0.488 137 R N 0.754 121.278 120.500 0.039 0.000 2.189 137 R HA -0.095 4.242 4.340 -0.004 0.000 0.223 137 R C 1.864 178.235 176.300 0.119 0.000 1.092 137 R CA 1.799 57.918 56.100 0.031 0.000 0.989 137 R CB -0.321 29.940 30.300 -0.064 0.000 0.876 137 R HN 0.752 nan 8.270 nan 0.000 0.457 138 T N -3.420 111.229 114.554 0.158 0.000 3.054 138 T HA 0.055 4.402 4.350 -0.004 0.000 0.255 138 T C 0.581 175.403 174.700 0.204 0.000 1.035 138 T CA -0.020 62.185 62.100 0.176 0.000 0.941 138 T CB 0.091 69.002 68.868 0.073 0.000 1.026 138 T HN 0.137 nan 8.240 nan 0.000 0.533 139 N N 1.427 120.245 118.700 0.196 0.000 2.693 139 N HA -0.250 4.487 4.740 -0.004 0.000 0.249 139 N C 0.748 176.253 175.510 -0.009 0.000 1.119 139 N CA 1.066 54.126 53.050 0.017 0.000 0.717 139 N CB -1.531 36.874 38.487 -0.136 0.000 1.071 139 N HN 0.708 nan 8.380 nan 0.000 0.555 140 Q N -0.541 119.264 119.800 0.008 0.000 2.181 140 Q HA -0.105 4.232 4.340 -0.004 0.000 0.205 140 Q C 1.876 177.866 176.000 -0.017 0.000 0.980 140 Q CA 1.591 57.392 55.803 -0.004 0.000 0.862 140 Q CB -0.077 28.662 28.738 0.001 0.000 0.905 140 Q HN 0.644 nan 8.270 nan 0.000 0.429 141 I N -0.097 120.452 120.570 -0.035 0.000 2.423 141 I HA -0.141 4.026 4.170 -0.004 0.000 0.254 141 I C 1.292 177.391 176.117 -0.030 0.000 1.151 141 I CA 1.674 62.954 61.300 -0.033 0.000 1.421 141 I CB -0.386 37.560 38.000 -0.090 0.000 1.079 141 I HN 0.400 nan 8.210 nan 0.000 0.431 142 G N -0.617 108.153 108.800 -0.050 0.000 2.155 142 G HA2 -0.349 3.608 3.960 -0.004 0.000 0.257 142 G HA3 -0.349 3.608 3.960 -0.004 0.000 0.257 142 G C 0.920 175.780 174.900 -0.067 0.000 0.983 142 G CA 0.863 45.928 45.100 -0.057 0.000 0.676 142 G HN 0.581 nan 8.290 nan 0.000 0.528 143 T N -2.858 111.651 114.554 -0.075 0.000 3.040 143 T HA 0.526 4.873 4.350 -0.004 0.000 0.266 143 T C 0.828 175.460 174.700 -0.114 0.000 1.005 143 T CA 0.414 62.467 62.100 -0.078 0.000 0.906 143 T CB 0.894 69.731 68.868 -0.052 0.000 1.082 143 T HN 0.603 nan 8.240 nan 0.000 0.531 144 V N 3.716 123.537 119.914 -0.155 0.000 2.655 144 V HA 0.109 4.227 4.120 -0.004 0.000 0.300 144 V C 0.923 176.894 176.094 -0.206 0.000 1.044 144 V CA -0.782 61.389 62.300 -0.216 0.000 1.095 144 V CB 0.340 31.927 31.823 -0.392 0.000 0.952 144 V HN 0.594 nan 8.190 nan 0.000 0.485 145 N N 3.941 122.563 118.700 -0.130 0.000 2.440 145 N HA -0.057 4.680 4.740 -0.004 0.000 0.265 145 N C 0.597 176.037 175.510 -0.115 0.000 1.239 145 N CA -0.287 52.736 53.050 -0.046 0.000 0.909 145 N CB 0.773 39.347 38.487 0.146 0.000 1.066 145 N HN 0.634 nan 8.380 nan 0.000 0.474 146 D N 3.613 123.957 120.400 -0.094 0.000 2.144 146 D HA -0.112 4.526 4.640 -0.004 0.000 0.200 146 D C 1.566 177.835 176.300 -0.051 0.000 0.978 146 D CA 1.009 54.945 54.000 -0.106 0.000 0.833 146 D CB 0.294 41.045 40.800 -0.081 0.000 0.961 146 D HN 0.541 nan 8.370 nan 0.000 0.470 147 R N 0.694 121.191 120.500 -0.005 0.000 2.075 147 R HA -0.039 4.298 4.340 -0.004 0.000 0.232 147 R C 2.479 178.824 176.300 0.075 0.000 1.126 147 R CA 0.203 56.334 56.100 0.052 0.000 0.963 147 R CB -1.258 29.073 30.300 0.052 0.000 0.858 147 R HN 0.287 nan 8.270 nan 0.000 0.435 148 L N 0.596 121.840 121.223 0.035 0.000 2.012 148 L HA -0.172 4.166 4.340 -0.004 0.000 0.210 148 L C 2.387 179.258 176.870 0.002 0.000 1.073 148 L CA 1.514 56.382 54.840 0.046 0.000 0.748 148 L CB -0.182 41.925 42.059 0.080 0.000 0.891 148 L HN 0.116 nan 8.230 nan 0.000 0.431 149 M N -1.478 118.002 119.600 -0.200 0.000 2.108 149 M HA -0.283 4.194 4.480 -0.004 0.000 0.261 149 M C 2.336 178.620 176.300 -0.027 0.000 1.066 149 M CA 1.919 57.022 55.300 -0.328 0.000 1.107 149 M CB -1.016 31.225 32.600 -0.598 0.000 1.356 149 M HN 0.434 nan 8.290 nan 0.000 0.406 150 H N 1.236 120.249 119.070 -0.095 0.000 2.352 150 H HA -0.144 4.416 4.556 0.007 0.000 0.299 150 H C 1.692 176.939 175.328 -0.136 0.000 1.097 150 H CA 1.749 57.740 56.048 -0.095 0.000 1.311 150 H CB 0.098 29.812 29.762 -0.080 0.000 1.377 150 H HN 0.354 nan 8.280 nan 0.000 0.504 151 K N 0.236 120.544 120.400 -0.152 0.000 2.211 151 K HA -0.020 4.297 4.320 -0.004 0.000 0.203 151 K C 1.757 178.283 176.600 -0.124 0.000 1.050 151 K CA 0.687 56.881 56.287 -0.156 0.000 0.945 151 K CB 0.235 32.814 32.500 0.132 0.000 0.732 151 K HN 0.310 nan 8.250 nan 0.000 0.451 152 L N 1.116 122.337 121.223 -0.004 0.000 2.741 152 L HA 0.108 4.445 4.340 -0.004 0.000 0.237 152 L C 0.563 177.464 176.870 0.053 0.000 1.178 152 L CA -0.469 54.418 54.840 0.078 0.000 0.973 152 L CB 0.498 42.712 42.059 0.257 0.000 1.255 152 L HN -0.003 nan 8.230 nan 0.000 0.498 153 S N 0.494 116.152 115.700 -0.070 0.000 2.537 153 S HA 0.065 4.533 4.470 -0.004 0.000 0.286 153 S C 1.135 175.690 174.600 -0.076 0.000 1.299 153 S CA -0.589 57.574 58.200 -0.062 0.000 1.067 153 S CB 1.228 64.332 63.200 -0.160 0.000 0.864 153 S HN 0.188 nan 8.310 nan 0.000 0.494 154 V N 1.828 121.726 119.914 -0.028 0.000 3.633 154 V HA 0.316 4.433 4.120 -0.004 0.000 0.283 154 V C 0.595 176.669 176.094 -0.034 0.000 1.305 154 V CA -0.204 62.076 62.300 -0.033 0.000 1.153 154 V CB -1.428 30.382 31.823 -0.021 0.000 0.950 154 V HN 0.822 nan 8.190 nan 0.000 0.432 155 E N 1.989 122.163 120.200 -0.043 0.000 2.360 155 E HA 0.513 4.861 4.350 -0.004 0.000 0.269 155 E C 0.641 177.211 176.600 -0.050 0.000 1.022 155 E CA 0.138 56.516 56.400 -0.037 0.000 0.887 155 E CB 1.124 30.805 29.700 -0.032 0.000 0.990 155 E HN 0.578 nan 8.360 nan 0.000 0.426 156 A N 5.139 127.940 122.820 -0.030 0.000 2.565 156 A HA 0.118 4.436 4.320 -0.004 0.000 0.237 156 A C -2.029 175.536 177.584 -0.032 0.000 1.053 156 A CA -1.012 51.008 52.037 -0.028 0.000 0.755 156 A CB -0.439 18.554 19.000 -0.012 0.000 0.980 156 A HN 0.347 nan 8.150 nan 0.000 0.506 157 P HA 0.253 nan 4.420 nan 0.000 0.267 157 P C -2.400 174.905 177.300 0.008 0.000 1.200 157 P CA -0.712 62.374 63.100 -0.023 0.000 0.772 157 P CB -0.330 31.350 31.700 -0.033 0.000 0.855 158 P HA 0.042 nan 4.420 nan 0.000 0.266 158 P C 0.813 178.143 177.300 0.050 0.000 1.195 158 P CA 0.110 63.237 63.100 0.045 0.000 0.768 158 P CB 0.491 32.230 31.700 0.065 0.000 0.838 159 K N 1.611 122.039 120.400 0.047 0.000 2.127 159 K HA -0.212 4.105 4.320 -0.004 0.000 0.208 159 K C 1.726 178.371 176.600 0.075 0.000 1.047 159 K CA 1.317 57.637 56.287 0.055 0.000 0.927 159 K CB -0.466 32.064 32.500 0.051 0.000 0.716 159 K HN 0.354 nan 8.250 nan 0.000 0.450 160 I N 0.809 121.425 120.570 0.077 0.000 2.286 160 I HA -0.221 3.946 4.170 -0.004 0.000 0.248 160 I C 1.810 177.998 176.117 0.117 0.000 1.115 160 I CA 0.963 62.318 61.300 0.090 0.000 1.392 160 I CB -0.091 37.955 38.000 0.077 0.000 1.065 160 I HN 0.072 nan 8.210 nan 0.000 0.418 161 L N -0.522 120.776 121.223 0.125 0.000 2.056 161 L HA -0.103 4.235 4.340 -0.004 0.000 0.207 161 L C 2.471 179.452 176.870 0.184 0.000 1.078 161 L CA 1.646 56.593 54.840 0.178 0.000 0.749 161 L CB -0.728 41.434 42.059 0.172 0.000 0.901 161 L HN 0.111 nan 8.230 nan 0.000 0.433 162 V N -0.140 119.830 119.914 0.093 0.000 2.255 162 V HA -0.274 3.843 4.120 -0.004 0.000 0.247 162 V C 2.661 178.824 176.094 0.115 0.000 1.051 162 V CA 1.874 64.209 62.300 0.059 0.000 1.018 162 V CB -0.657 31.185 31.823 0.032 0.000 0.641 162 V HN 0.447 nan 8.190 nan 0.000 0.445 163 E N 0.130 120.413 120.200 0.138 0.000 2.058 163 E HA -0.222 4.125 4.350 -0.004 0.000 0.194 163 E C 2.378 179.084 176.600 0.177 0.000 0.997 163 E CA 1.320 57.832 56.400 0.186 0.000 0.801 163 E CB -0.363 29.445 29.700 0.181 0.000 0.746 163 E HN 0.548 nan 8.360 nan 0.000 0.450 164 R N -0.447 120.152 120.500 0.166 0.000 2.091 164 R HA -0.138 4.200 4.340 -0.004 0.000 0.238 164 R C 2.404 178.768 176.300 0.106 0.000 1.136 164 R CA 1.251 57.429 56.100 0.131 0.000 0.959 164 R CB -0.368 30.001 30.300 0.115 0.000 0.856 164 R HN 0.258 nan 8.270 nan 0.000 0.437 165 Y N 0.664 120.966 120.300 0.002 0.000 2.181 165 Y HA -0.201 4.345 4.550 -0.007 0.000 0.288 165 Y C 2.175 178.034 175.900 -0.067 0.000 1.146 165 Y CA 1.255 59.338 58.100 -0.028 0.000 1.164 165 Y CB -0.065 38.374 38.460 -0.034 0.000 0.982 165 Y HN 0.003 nan 8.280 nan 0.000 0.515 166 L N -0.707 120.535 121.223 0.032 0.000 2.056 166 L HA -0.236 4.101 4.340 -0.004 0.000 0.207 166 L C 2.161 178.941 176.870 -0.150 0.000 1.078 166 L CA 1.191 55.893 54.840 -0.230 0.000 0.749 166 L CB -0.617 41.044 42.059 -0.663 0.000 0.901 166 L HN 0.267 nan 8.230 nan 0.000 0.433 167 I N 0.008 120.601 120.570 0.037 0.000 2.163 167 I HA -0.343 3.824 4.170 -0.004 0.000 0.243 167 I C 2.708 178.864 176.117 0.065 0.000 1.085 167 I CA 1.701 63.084 61.300 0.138 0.000 1.347 167 I CB -0.328 37.763 38.000 0.151 0.000 1.044 167 I HN 0.364 nan 8.210 nan 0.000 0.408 168 E N 1.577 121.784 120.200 0.011 0.000 2.031 168 E HA -0.232 4.115 4.350 -0.004 0.000 0.193 168 E C 2.347 178.959 176.600 0.021 0.000 0.994 168 E CA 1.509 57.897 56.400 -0.020 0.000 0.800 168 E CB -0.096 29.536 29.700 -0.113 0.000 0.752 168 E HN 0.464 nan 8.360 nan 0.000 0.447 169 I N 1.143 121.733 120.570 0.034 0.000 2.226 169 I HA -0.263 3.904 4.170 -0.004 0.000 0.245 169 I C 2.640 178.861 176.117 0.173 0.000 1.100 169 I CA 1.058 62.431 61.300 0.122 0.000 1.374 169 I CB -0.363 37.664 38.000 0.045 0.000 1.057 169 I HN 0.218 nan 8.210 nan 0.000 0.413 170 A N 0.773 123.645 122.820 0.088 0.000 1.902 170 A HA -0.217 4.100 4.320 -0.004 0.000 0.217 170 A C 2.313 179.976 177.584 0.131 0.000 1.181 170 A CA 1.589 53.698 52.037 0.120 0.000 0.623 170 A CB -0.414 18.674 19.000 0.146 0.000 0.818 170 A HN 0.303 nan 8.150 nan 0.000 0.443 171 K N -0.256 120.203 120.400 0.097 0.000 2.009 171 K HA -0.145 4.172 4.320 -0.004 0.000 0.210 171 K C 1.755 178.378 176.600 0.038 0.000 1.049 171 K CA 1.552 57.875 56.287 0.061 0.000 0.929 171 K CB -0.239 32.281 32.500 0.034 0.000 0.714 171 K HN 0.367 nan 8.250 nan 0.000 0.440 172 N N -0.150 118.569 118.700 0.032 0.000 2.289 172 N HA -0.128 4.609 4.740 -0.004 0.000 0.184 172 N C 1.066 176.446 175.510 -0.216 0.000 1.016 172 N CA 1.264 54.261 53.050 -0.087 0.000 0.872 172 N CB 0.007 38.434 38.487 -0.101 0.000 0.973 172 N HN 0.288 nan 8.380 nan 0.000 0.433 173 Y N 0.351 120.653 120.300 0.004 0.000 2.467 173 Y HA 0.227 4.774 4.550 -0.005 0.000 0.250 173 Y C 0.109 176.020 175.900 0.018 0.000 1.155 173 Y CA -0.470 57.637 58.100 0.011 0.000 1.249 173 Y CB 0.148 38.615 38.460 0.013 0.000 1.146 173 Y HN -0.085 nan 8.280 nan 0.000 0.524 174 N N 0.607 119.383 118.700 0.127 0.000 2.727 174 N HA -0.136 4.601 4.740 -0.004 0.000 0.251 174 N C -0.876 174.697 175.510 0.106 0.000 1.040 174 N CA 1.076 54.180 53.050 0.090 0.000 0.712 174 N CB -1.651 36.869 38.487 0.055 0.000 0.912 174 N HN 0.240 nan 8.380 nan 0.000 0.545 175 V N -2.949 117.040 119.914 0.126 0.000 2.815 175 V HA 0.825 4.942 4.120 -0.004 0.000 0.314 175 V C -2.171 173.996 176.094 0.122 0.000 1.064 175 V CA -2.094 60.274 62.300 0.113 0.000 0.952 175 V CB 2.051 33.940 31.823 0.109 0.000 1.020 175 V HN -0.139 nan 8.190 nan 0.000 0.439 176 P HA 0.420 nan 4.420 nan 0.000 0.271 176 P C -1.522 175.905 177.300 0.210 0.000 1.216 176 P CA 0.243 63.416 63.100 0.120 0.000 0.776 176 P CB 0.113 31.862 31.700 0.081 0.000 0.881 177 Y N 0.065 120.388 120.300 0.039 0.000 2.424 177 Y HA 0.296 4.842 4.550 -0.006 0.000 0.323 177 Y C -1.314 174.607 175.900 0.034 0.000 1.174 177 Y CA -0.670 57.454 58.100 0.040 0.000 1.060 177 Y CB 1.803 40.291 38.460 0.047 0.000 1.314 177 Y HN 0.348 nan 8.280 nan 0.000 0.439 178 E N 7.885 127.657 120.200 -0.714 0.000 2.165 178 E HA 0.386 4.733 4.350 -0.004 0.000 0.266 178 E C -2.562 173.518 176.600 -0.866 0.000 0.889 178 E CA -2.252 53.816 56.400 -0.554 0.000 0.756 178 E CB 1.727 31.264 29.700 -0.272 0.000 1.131 178 E HN 0.317 nan 8.360 nan 0.000 0.411 179 P HA -0.035 nan 4.420 nan 0.000 0.272 179 P C -0.354 176.869 177.300 -0.128 0.000 1.230 179 P CA -0.329 62.634 63.100 -0.229 0.000 0.788 179 P CB 0.594 32.313 31.700 0.031 0.000 0.949 180 D N 0.896 121.284 120.400 -0.020 0.000 2.426 180 D HA -0.063 4.574 4.640 -0.004 0.000 0.261 180 D C 1.353 177.655 176.300 0.003 0.000 1.245 180 D CA 0.528 54.529 54.000 0.001 0.000 0.917 180 D CB 0.421 41.247 40.800 0.043 0.000 1.123 180 D HN 0.215 nan 8.370 nan 0.000 0.508 181 S N 2.962 118.654 115.700 -0.013 0.000 2.368 181 S HA -0.149 4.318 4.470 -0.004 0.000 0.225 181 S C 1.977 176.581 174.600 0.007 0.000 1.030 181 S CA 1.336 59.532 58.200 -0.006 0.000 0.999 181 S CB -0.042 63.150 63.200 -0.013 0.000 0.844 181 S HN 0.401 nan 8.310 nan 0.000 0.459 182 V N 1.591 121.510 119.914 0.009 0.000 2.287 182 V HA -0.135 3.983 4.120 -0.004 0.000 0.248 182 V C 2.580 178.686 176.094 0.021 0.000 1.053 182 V CA 1.856 64.164 62.300 0.014 0.000 1.027 182 V CB -0.944 30.887 31.823 0.013 0.000 0.646 182 V HN 0.454 nan 8.190 nan 0.000 0.447 183 V N -0.439 119.492 119.914 0.029 0.000 2.332 183 V HA -0.302 3.815 4.120 -0.004 0.000 0.248 183 V C 2.538 178.656 176.094 0.040 0.000 1.055 183 V CA 2.072 64.396 62.300 0.039 0.000 1.038 183 V CB -0.603 31.252 31.823 0.053 0.000 0.651 183 V HN 0.415 nan 8.190 nan 0.000 0.450 184 M N -0.213 119.409 119.600 0.038 0.000 2.132 184 M HA -0.084 4.393 4.480 -0.004 0.000 0.263 184 M C 2.410 178.727 176.300 0.028 0.000 1.065 184 M CA 2.173 57.495 55.300 0.037 0.000 1.122 184 M CB -1.617 31.003 32.600 0.033 0.000 1.365 184 M HN 0.397 nan 8.290 nan 0.000 0.411 185 A N 0.189 123.022 122.820 0.022 0.000 1.902 185 A HA -0.146 4.171 4.320 -0.004 0.000 0.217 185 A C 1.983 179.578 177.584 0.018 0.000 1.181 185 A CA 1.508 53.555 52.037 0.017 0.000 0.623 185 A CB -0.696 18.311 19.000 0.013 0.000 0.818 185 A HN 0.592 nan 8.150 nan 0.000 0.443 186 E N 0.020 120.232 120.200 0.021 0.000 2.511 186 E HA 0.271 4.619 4.350 -0.004 0.000 0.196 186 E C 0.942 177.556 176.600 0.024 0.000 1.066 186 E CA -0.033 56.379 56.400 0.020 0.000 0.871 186 E CB -0.146 29.566 29.700 0.020 0.000 0.863 186 E HN 0.643 nan 8.360 nan 0.000 0.520 187 A N 0.000 122.837 122.820 0.028 0.000 2.254 187 A HA 0.000 4.317 4.320 -0.004 0.000 0.244 187 A CA 0.000 52.056 52.037 0.031 0.000 0.836 187 A CB 0.000 19.023 19.000 0.038 0.000 0.831 187 A HN 0.000 nan 8.150 nan 0.000 0.486