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 3ggz_1_B DATA FIRST_RESID 5 DATA SEQUENCE MIPFTIKLKT CLKMCIQRLR YAQEKQQAIA KQSRRQVAQL LLTNKEQKAH DATA SEQUENCE YRVETLIHDD IHIELLEILE LYCELLLARV QVINDISTEE QLVKEHMDDG DATA SEQUENCE INEAIRSLIY AILFVDEVKE LSQLKDLMAW KINVEFVNGV IADHIDVPEK DATA SEQUENCE IIKKCSPSVP KEELVDLYLK EIAKTYDVPY SKLENS 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.334 176.300 0.056 0.000 1.140 5 M CA 0.000 55.337 55.300 0.062 0.000 0.988 5 M CB 0.000 32.627 32.600 0.045 0.000 1.302 6 I N -1.344 119.265 120.570 0.066 0.000 2.658 6 I HA 0.315 4.484 4.170 -0.001 0.000 0.317 6 I C -2.479 173.632 176.117 -0.011 0.000 1.526 6 I CA -1.350 59.963 61.300 0.023 0.000 0.775 6 I CB -0.110 37.905 38.000 0.026 0.000 1.870 6 I HN 0.368 nan 8.210 nan 0.000 0.642 7 P HA -0.165 nan 4.420 nan 0.000 0.272 7 P C 0.617 177.900 177.300 -0.029 0.000 1.161 7 P CA 0.709 63.834 63.100 0.042 0.000 0.756 7 P CB 0.679 32.403 31.700 0.041 0.000 0.761 8 F N 1.996 121.871 119.950 -0.125 0.000 2.060 8 F HA -0.209 4.317 4.527 -0.001 0.000 0.295 8 F C 2.269 177.982 175.800 -0.145 0.000 1.120 8 F CA 2.095 59.970 58.000 -0.209 0.000 1.205 8 F CB -0.712 38.246 39.000 -0.070 0.000 0.986 8 F HN 0.266 nan 8.300 nan 0.000 0.470 9 T N 1.855 116.603 114.554 0.322 0.000 2.714 9 T HA -0.274 4.075 4.350 -0.001 0.000 0.268 9 T C 1.861 176.558 174.700 -0.006 0.000 1.036 9 T CA 2.212 64.420 62.100 0.180 0.000 1.148 9 T CB -0.593 68.345 68.868 0.118 0.000 0.856 9 T HN 0.319 nan 8.240 nan 0.000 0.462 10 I N 0.001 120.538 120.570 -0.055 0.000 2.206 10 I HA -0.064 4.106 4.170 -0.001 0.000 0.239 10 I C 2.632 178.642 176.117 -0.179 0.000 1.078 10 I CA 1.017 62.261 61.300 -0.095 0.000 1.367 10 I CB -0.346 37.609 38.000 -0.074 0.000 1.078 10 I HN 0.052 nan 8.210 nan 0.000 0.413 11 K N 0.683 120.914 120.400 -0.281 0.000 2.044 11 K HA -0.247 4.073 4.320 -0.001 0.000 0.210 11 K C 2.176 178.547 176.600 -0.381 0.000 1.049 11 K CA 1.696 57.764 56.287 -0.366 0.000 0.927 11 K CB -0.434 31.735 32.500 -0.552 0.000 0.713 11 K HN 0.136 nan 8.250 nan 0.000 0.443 12 L N 1.829 122.748 121.223 -0.506 0.000 2.083 12 L HA -0.168 4.172 4.340 -0.001 0.000 0.209 12 L C 2.178 178.934 176.870 -0.191 0.000 1.083 12 L CA 1.826 56.427 54.840 -0.398 0.000 0.752 12 L CB -0.454 41.328 42.059 -0.462 0.000 0.899 12 L HN 0.042 nan 8.230 nan 0.000 0.433 13 K N -1.364 118.952 120.400 -0.141 0.000 2.057 13 K HA -0.145 4.174 4.320 -0.001 0.000 0.207 13 K C 1.753 178.307 176.600 -0.076 0.000 1.049 13 K CA 1.849 58.090 56.287 -0.077 0.000 0.931 13 K CB -0.116 32.353 32.500 -0.052 0.000 0.714 13 K HN 0.446 nan 8.250 nan 0.000 0.440 14 T N 0.422 114.918 114.554 -0.098 0.000 2.812 14 T HA -0.156 4.194 4.350 -0.001 0.000 0.264 14 T C 2.016 176.668 174.700 -0.080 0.000 1.042 14 T CA 1.135 63.186 62.100 -0.082 0.000 1.140 14 T CB -0.585 68.228 68.868 -0.090 0.000 0.870 14 T HN 0.396 nan 8.240 nan 0.000 0.445 15 C N 1.234 120.468 119.300 -0.109 0.000 2.413 15 C HA -0.001 4.459 4.460 -0.001 0.000 0.277 15 C C 2.631 177.587 174.990 -0.058 0.000 1.228 15 C CA 0.559 59.520 59.018 -0.094 0.000 1.731 15 C CB -1.511 26.148 27.740 -0.134 0.000 2.042 15 C HN 0.533 nan 8.230 nan 0.000 0.468 16 L N 0.638 121.828 121.223 -0.055 0.000 2.017 16 L HA -0.168 4.171 4.340 -0.001 0.000 0.208 16 L C 2.820 179.682 176.870 -0.013 0.000 1.073 16 L CA 1.878 56.705 54.840 -0.022 0.000 0.745 16 L CB -0.723 41.328 42.059 -0.014 0.000 0.894 16 L HN 0.342 nan 8.230 nan 0.000 0.432 17 K N -0.677 119.710 120.400 -0.022 0.000 2.173 17 K HA -0.279 4.040 4.320 -0.001 0.000 0.207 17 K C 2.070 178.663 176.600 -0.012 0.000 1.046 17 K CA 1.901 58.179 56.287 -0.015 0.000 0.929 17 K CB -0.215 32.272 32.500 -0.022 0.000 0.720 17 K HN 0.162 nan 8.250 nan 0.000 0.453 18 M N 0.678 120.266 119.600 -0.019 0.000 2.064 18 M HA -0.162 4.317 4.480 -0.001 0.000 0.260 18 M C 2.131 178.431 176.300 -0.000 0.000 1.073 18 M CA 1.709 56.999 55.300 -0.016 0.000 1.124 18 M CB -0.486 32.099 32.600 -0.025 0.000 1.326 18 M HN 0.145 nan 8.290 nan 0.000 0.410 19 C N 0.269 119.572 119.300 0.004 0.000 2.396 19 C HA -0.197 4.262 4.460 -0.001 0.000 0.277 19 C C 2.647 177.653 174.990 0.028 0.000 1.231 19 C CA 1.116 60.146 59.018 0.020 0.000 1.775 19 C CB -1.429 26.326 27.740 0.024 0.000 2.036 19 C HN 0.652 nan 8.230 nan 0.000 0.484 20 I N 0.045 120.628 120.570 0.022 0.000 2.090 20 I HA -0.266 3.903 4.170 -0.001 0.000 0.236 20 I C 2.786 178.923 176.117 0.032 0.000 1.064 20 I CA 1.546 62.861 61.300 0.025 0.000 1.324 20 I CB -0.976 37.035 38.000 0.018 0.000 1.044 20 I HN 0.412 nan 8.210 nan 0.000 0.399 21 Q N 0.739 120.554 119.800 0.024 0.000 2.047 21 Q HA -0.256 4.084 4.340 -0.001 0.000 0.211 21 Q C 2.375 178.413 176.000 0.062 0.000 1.005 21 Q CA 1.831 57.651 55.803 0.030 0.000 0.866 21 Q CB -0.485 28.254 28.738 0.003 0.000 0.938 21 Q HN 0.462 nan 8.270 nan 0.000 0.414 22 R N 0.383 120.917 120.500 0.057 0.000 2.092 22 R HA -0.004 4.335 4.340 -0.001 0.000 0.231 22 R C 2.405 178.784 176.300 0.132 0.000 1.119 22 R CA 0.606 56.769 56.100 0.105 0.000 0.970 22 R CB -0.913 29.430 30.300 0.072 0.000 0.864 22 R HN 0.324 nan 8.270 nan 0.000 0.440 23 L N 0.195 121.467 121.223 0.082 0.000 2.131 23 L HA -0.108 4.231 4.340 -0.001 0.000 0.210 23 L C 2.772 179.678 176.870 0.060 0.000 1.092 23 L CA 1.169 56.046 54.840 0.062 0.000 0.759 23 L CB -0.217 41.865 42.059 0.038 0.000 0.903 23 L HN 0.140 nan 8.230 nan 0.000 0.435 24 R N -1.320 119.223 120.500 0.073 0.000 2.075 24 R HA -0.197 4.142 4.340 -0.001 0.000 0.226 24 R C 2.403 178.757 176.300 0.091 0.000 1.114 24 R CA 1.088 57.226 56.100 0.063 0.000 0.972 24 R CB -0.312 30.023 30.300 0.059 0.000 0.869 24 R HN 0.203 nan 8.270 nan 0.000 0.437 25 Y N 0.899 121.204 120.300 0.010 0.000 2.114 25 Y HA -0.263 4.286 4.550 -0.001 0.000 0.282 25 Y C 2.006 177.917 175.900 0.018 0.000 1.165 25 Y CA 1.702 59.809 58.100 0.012 0.000 1.148 25 Y CB -0.629 37.837 38.460 0.010 0.000 0.972 25 Y HN 0.160 nan 8.280 nan 0.000 0.504 26 A N 0.003 122.808 122.820 -0.025 0.000 1.933 26 A HA -0.235 4.084 4.320 -0.001 0.000 0.218 26 A C 2.188 179.718 177.584 -0.089 0.000 1.175 26 A CA 1.827 53.804 52.037 -0.101 0.000 0.628 26 A CB -0.743 18.272 19.000 0.026 0.000 0.814 26 A HN 0.690 nan 8.150 nan 0.000 0.444 27 Q N -0.955 118.822 119.800 -0.038 0.000 1.967 27 Q HA -0.223 4.116 4.340 -0.001 0.000 0.202 27 Q C 2.224 178.192 176.000 -0.053 0.000 0.985 27 Q CA 1.675 57.461 55.803 -0.027 0.000 0.839 27 Q CB -0.245 28.488 28.738 -0.008 0.000 0.906 27 Q HN 0.839 nan 8.270 nan 0.000 0.423 28 E N 0.789 120.953 120.200 -0.061 0.000 2.130 28 E HA -0.270 4.080 4.350 -0.001 0.000 0.196 28 E C 1.938 178.472 176.600 -0.110 0.000 0.998 28 E CA 1.313 57.675 56.400 -0.064 0.000 0.806 28 E CB 0.052 29.732 29.700 -0.034 0.000 0.738 28 E HN 0.117 nan 8.360 nan 0.000 0.459 29 K N -0.099 120.171 120.400 -0.217 0.000 2.031 29 K HA -0.137 4.182 4.320 -0.001 0.000 0.205 29 K C 2.298 178.821 176.600 -0.128 0.000 1.049 29 K CA 1.357 57.504 56.287 -0.233 0.000 0.939 29 K CB 0.069 32.302 32.500 -0.446 0.000 0.717 29 K HN 0.166 nan 8.250 nan 0.000 0.438 30 Q N -0.158 119.580 119.800 -0.102 0.000 2.172 30 Q HA -0.132 4.207 4.340 -0.001 0.000 0.200 30 Q C 2.182 178.170 176.000 -0.019 0.000 0.964 30 Q CA 0.853 56.630 55.803 -0.044 0.000 0.855 30 Q CB 0.151 28.884 28.738 -0.008 0.000 0.918 30 Q HN 0.294 nan 8.270 nan 0.000 0.444 31 Q N 0.241 120.028 119.800 -0.020 0.000 2.050 31 Q HA -0.116 4.223 4.340 -0.001 0.000 0.202 31 Q C 2.111 178.110 176.000 -0.001 0.000 0.980 31 Q CA 1.567 57.368 55.803 -0.002 0.000 0.840 31 Q CB -0.264 28.471 28.738 -0.005 0.000 0.898 31 Q HN 0.370 nan 8.270 nan 0.000 0.424 32 A N 0.687 123.498 122.820 -0.015 0.000 1.902 32 A HA -0.151 4.169 4.320 -0.001 0.000 0.217 32 A C 2.170 179.752 177.584 -0.003 0.000 1.181 32 A CA 1.095 53.128 52.037 -0.007 0.000 0.623 32 A CB -0.683 18.307 19.000 -0.017 0.000 0.818 32 A HN 0.333 nan 8.150 nan 0.000 0.443 33 I N -0.343 120.217 120.570 -0.016 0.000 2.179 33 I HA -0.295 3.874 4.170 -0.001 0.000 0.242 33 I C 2.944 179.061 176.117 -0.000 0.000 1.088 33 I CA 1.127 62.419 61.300 -0.013 0.000 1.357 33 I CB -0.254 37.731 38.000 -0.026 0.000 1.051 33 I HN 0.373 nan 8.210 nan 0.000 0.409 34 A N 0.132 122.957 122.820 0.007 0.000 1.969 34 A HA -0.237 4.082 4.320 -0.001 0.000 0.218 34 A C 2.319 179.924 177.584 0.035 0.000 1.169 34 A CA 1.568 53.619 52.037 0.023 0.000 0.635 34 A CB -0.423 18.598 19.000 0.036 0.000 0.810 34 A HN 0.314 nan 8.150 nan 0.000 0.445 35 K N -0.684 119.737 120.400 0.035 0.000 2.217 35 K HA -0.133 4.186 4.320 -0.001 0.000 0.202 35 K C 2.195 178.827 176.600 0.054 0.000 1.051 35 K CA 1.371 57.691 56.287 0.053 0.000 0.952 35 K CB -0.080 32.450 32.500 0.050 0.000 0.736 35 K HN 0.653 nan 8.250 nan 0.000 0.453 36 Q N -0.461 119.357 119.800 0.030 0.000 2.311 36 Q HA -0.030 4.309 4.340 -0.001 0.000 0.203 36 Q C 1.530 177.526 176.000 -0.006 0.000 0.954 36 Q CA 0.947 56.761 55.803 0.019 0.000 0.885 36 Q CB 0.261 29.006 28.738 0.011 0.000 0.963 36 Q HN 0.141 nan 8.270 nan 0.000 0.471 37 S N 0.343 116.041 115.700 -0.003 0.000 2.371 37 S HA -0.083 4.387 4.470 -0.001 0.000 0.224 37 S C 1.669 176.247 174.600 -0.037 0.000 1.029 37 S CA 0.958 59.148 58.200 -0.017 0.000 0.978 37 S CB -0.052 63.146 63.200 -0.004 0.000 0.833 37 S HN 0.422 nan 8.310 nan 0.000 0.466 38 R N 1.057 121.548 120.500 -0.015 0.000 2.094 38 R HA -0.127 4.212 4.340 -0.001 0.000 0.239 38 R C 2.524 178.689 176.300 -0.226 0.000 1.137 38 R CA 1.643 57.719 56.100 -0.041 0.000 0.943 38 R CB -0.380 29.953 30.300 0.055 0.000 0.850 38 R HN 0.232 nan 8.270 nan 0.000 0.433 39 R N 0.971 121.324 120.500 -0.246 0.000 2.096 39 R HA -0.206 4.134 4.340 -0.001 0.000 0.240 39 R C 2.380 178.477 176.300 -0.339 0.000 1.139 39 R CA 1.889 57.709 56.100 -0.467 0.000 0.952 39 R CB -0.149 30.078 30.300 -0.121 0.000 0.854 39 R HN 0.315 nan 8.270 nan 0.000 0.436 40 Q N -0.602 119.096 119.800 -0.171 0.000 2.226 40 Q HA -0.118 4.221 4.340 -0.001 0.000 0.204 40 Q C 1.959 177.887 176.000 -0.121 0.000 0.975 40 Q CA 1.329 57.062 55.803 -0.117 0.000 0.866 40 Q CB 0.236 28.936 28.738 -0.064 0.000 0.915 40 Q HN 0.242 nan 8.270 nan 0.000 0.440 41 V N 0.417 120.251 119.914 -0.134 0.000 2.343 41 V HA -0.281 3.838 4.120 -0.001 0.000 0.247 41 V C 2.186 178.207 176.094 -0.122 0.000 1.051 41 V CA 1.835 64.075 62.300 -0.100 0.000 1.036 41 V CB -0.815 30.966 31.823 -0.070 0.000 0.654 41 V HN 0.410 nan 8.190 nan 0.000 0.451 42 A N -0.645 122.040 122.820 -0.225 0.000 1.930 42 A HA -0.257 4.062 4.320 -0.001 0.000 0.217 42 A C 2.164 179.675 177.584 -0.122 0.000 1.175 42 A CA 1.861 53.778 52.037 -0.200 0.000 0.627 42 A CB -0.475 18.282 19.000 -0.405 0.000 0.815 42 A HN 0.534 nan 8.150 nan 0.000 0.443 43 Q N -0.015 119.705 119.800 -0.133 0.000 2.124 43 Q HA -0.053 4.287 4.340 -0.001 0.000 0.202 43 Q C 1.740 177.714 176.000 -0.042 0.000 0.977 43 Q CA 1.532 57.292 55.803 -0.072 0.000 0.850 43 Q CB -0.445 28.252 28.738 -0.068 0.000 0.901 43 Q HN 0.657 nan 8.270 nan 0.000 0.429 44 L N -0.322 120.874 121.223 -0.045 0.000 2.376 44 L HA -0.082 4.257 4.340 -0.001 0.000 0.219 44 L C 1.900 178.761 176.870 -0.015 0.000 1.133 44 L CA 0.403 55.229 54.840 -0.023 0.000 0.816 44 L CB -0.237 41.812 42.059 -0.018 0.000 0.933 44 L HN 0.312 nan 8.230 nan 0.000 0.449 45 L N -0.810 120.401 121.223 -0.021 0.000 2.095 45 L HA -0.144 4.196 4.340 -0.001 0.000 0.204 45 L C 2.075 178.946 176.870 0.001 0.000 1.080 45 L CA 0.807 55.641 54.840 -0.010 0.000 0.759 45 L CB -0.236 41.816 42.059 -0.012 0.000 0.914 45 L HN 0.216 nan 8.230 nan 0.000 0.439 46 L N 0.018 121.242 121.223 0.001 0.000 2.737 46 L HA -0.022 4.317 4.340 -0.001 0.000 0.246 46 L C 0.333 177.208 176.870 0.008 0.000 1.153 46 L CA 0.571 55.417 54.840 0.011 0.000 0.920 46 L CB -0.216 41.851 42.059 0.014 0.000 1.090 46 L HN 0.231 nan 8.230 nan 0.000 0.430 47 T N -2.519 112.037 114.554 0.004 0.000 3.399 47 T HA 0.150 4.500 4.350 -0.001 0.000 0.305 47 T C 0.687 175.389 174.700 0.005 0.000 0.983 47 T CA -0.349 61.753 62.100 0.004 0.000 0.967 47 T CB -0.072 68.797 68.868 0.001 0.000 1.186 47 T HN 0.327 nan 8.240 nan 0.000 0.504 48 N N 1.301 120.004 118.700 0.006 0.000 2.672 48 N HA -0.200 4.539 4.740 -0.001 0.000 0.247 48 N C -0.077 175.435 175.510 0.004 0.000 1.137 48 N CA 0.742 53.795 53.050 0.005 0.000 0.825 48 N CB -0.591 37.900 38.487 0.006 0.000 1.165 48 N HN 0.450 nan 8.380 nan 0.000 0.578 49 K N 1.449 121.852 120.400 0.004 0.000 2.480 49 K HA 0.057 4.377 4.320 -0.001 0.000 0.241 49 K C 0.796 177.402 176.600 0.010 0.000 1.261 49 K CA -0.110 56.182 56.287 0.008 0.000 1.193 49 K CB 0.369 32.875 32.500 0.010 0.000 1.598 49 K HN 0.189 nan 8.250 nan 0.000 0.278 50 E N 1.340 121.542 120.200 0.003 0.000 2.021 50 E HA -0.285 4.064 4.350 -0.001 0.000 0.200 50 E C 1.618 178.220 176.600 0.003 0.000 1.015 50 E CA 1.593 57.991 56.400 -0.003 0.000 0.824 50 E CB 0.095 29.785 29.700 -0.017 0.000 0.762 50 E HN 0.527 nan 8.360 nan 0.000 0.454 51 Q N 0.452 120.249 119.800 -0.004 0.000 2.045 51 Q HA -0.169 4.170 4.340 -0.001 0.000 0.206 51 Q C 2.247 178.300 176.000 0.089 0.000 0.991 51 Q CA 1.361 57.166 55.803 0.003 0.000 0.851 51 Q CB -0.178 28.582 28.738 0.037 0.000 0.911 51 Q HN 0.137 nan 8.270 nan 0.000 0.418 52 K N -0.523 119.930 120.400 0.087 0.000 2.360 52 K HA -0.083 4.236 4.320 -0.001 0.000 0.201 52 K C 1.617 178.262 176.600 0.076 0.000 1.046 52 K CA 0.759 57.105 56.287 0.099 0.000 0.945 52 K CB 0.081 32.615 32.500 0.056 0.000 0.750 52 K HN 0.146 nan 8.250 nan 0.000 0.464 53 A N -0.037 122.815 122.820 0.052 0.000 2.095 53 A HA -0.089 4.231 4.320 -0.001 0.000 0.212 53 A C 1.831 179.430 177.584 0.025 0.000 1.162 53 A CA 0.512 52.564 52.037 0.025 0.000 0.753 53 A CB -0.362 18.642 19.000 0.006 0.000 0.840 53 A HN 0.322 nan 8.150 nan 0.000 0.468 54 H N -1.034 117.985 119.070 -0.085 0.000 2.290 54 H HA -0.127 4.429 4.556 -0.001 0.000 0.306 54 H C 1.764 177.004 175.328 -0.146 0.000 1.049 54 H CA 2.031 57.978 56.048 -0.169 0.000 1.288 54 H CB -0.657 28.917 29.762 -0.314 0.000 1.406 54 H HN 0.398 nan 8.280 nan 0.000 0.515 55 Y N 1.137 121.613 120.300 0.293 0.000 2.219 55 Y HA -0.250 4.299 4.550 -0.001 0.000 0.283 55 Y C 3.106 178.987 175.900 -0.032 0.000 1.191 55 Y CA 1.860 60.040 58.100 0.133 0.000 1.199 55 Y CB -0.628 37.888 38.460 0.095 0.000 0.972 55 Y HN 0.232 nan 8.280 nan 0.000 0.527 56 R N 0.060 120.627 120.500 0.112 0.000 2.081 56 R HA -0.126 4.213 4.340 -0.001 0.000 0.235 56 R C 2.079 178.350 176.300 -0.047 0.000 1.131 56 R CA 1.520 57.635 56.100 0.025 0.000 0.960 56 R CB -0.726 29.584 30.300 0.016 0.000 0.856 56 R HN 0.201 nan 8.270 nan 0.000 0.436 57 V N 1.026 120.880 119.914 -0.100 0.000 2.358 57 V HA -0.211 3.908 4.120 -0.001 0.000 0.246 57 V C 1.968 177.910 176.094 -0.253 0.000 1.047 57 V CA 2.073 64.279 62.300 -0.157 0.000 1.035 57 V CB -0.516 31.204 31.823 -0.173 0.000 0.658 57 V HN 0.430 nan 8.190 nan 0.000 0.452 58 E N 0.037 120.070 120.200 -0.278 0.000 2.136 58 E HA -0.291 4.059 4.350 -0.001 0.000 0.202 58 E C 2.247 178.648 176.600 -0.331 0.000 1.019 58 E CA 2.091 58.301 56.400 -0.317 0.000 0.819 58 E CB -0.387 29.187 29.700 -0.209 0.000 0.739 58 E HN 0.590 nan 8.360 nan 0.000 0.458 59 T N 1.614 116.045 114.554 -0.205 0.000 2.746 59 T HA -0.123 4.226 4.350 -0.001 0.000 0.267 59 T C 1.735 176.369 174.700 -0.110 0.000 1.039 59 T CA 0.553 62.566 62.100 -0.145 0.000 1.142 59 T CB -0.116 68.713 68.868 -0.066 0.000 0.866 59 T HN 0.055 nan 8.240 nan 0.000 0.444 60 L N 0.400 121.553 121.223 -0.116 0.000 2.189 60 L HA -0.084 4.255 4.340 -0.001 0.000 0.214 60 L C 2.200 179.009 176.870 -0.102 0.000 1.097 60 L CA 1.533 56.331 54.840 -0.071 0.000 0.764 60 L CB -0.998 41.042 42.059 -0.031 0.000 0.900 60 L HN 0.283 nan 8.230 nan 0.000 0.436 61 I N -1.181 119.244 120.570 -0.243 0.000 2.233 61 I HA -0.242 3.928 4.170 -0.001 0.000 0.243 61 I C 2.481 178.617 176.117 0.032 0.000 1.093 61 I CA 1.206 62.372 61.300 -0.223 0.000 1.380 61 I CB -0.441 37.351 38.000 -0.346 0.000 1.067 61 I HN 0.275 nan 8.210 nan 0.000 0.413 62 H N -0.575 118.448 119.070 -0.079 0.000 2.421 62 H HA -0.154 4.401 4.556 -0.001 0.000 0.298 62 H C 1.497 176.828 175.328 0.005 0.000 1.087 62 H CA 1.102 57.134 56.048 -0.027 0.000 1.330 62 H CB 0.139 29.885 29.762 -0.026 0.000 1.388 62 H HN 0.329 nan 8.280 nan 0.000 0.526 63 D N -0.013 120.455 120.400 0.114 0.000 2.149 63 D HA -0.119 4.520 4.640 -0.001 0.000 0.201 63 D C 1.803 178.161 176.300 0.098 0.000 0.972 63 D CA 0.832 54.875 54.000 0.072 0.000 0.835 63 D CB -0.010 40.806 40.800 0.027 0.000 0.966 63 D HN 0.292 nan 8.370 nan 0.000 0.476 64 D N -0.083 120.369 120.400 0.088 0.000 2.144 64 D HA -0.060 4.580 4.640 -0.001 0.000 0.200 64 D C 2.160 178.513 176.300 0.088 0.000 0.978 64 D CA 0.478 54.535 54.000 0.095 0.000 0.833 64 D CB 0.124 41.000 40.800 0.127 0.000 0.961 64 D HN 0.248 nan 8.370 nan 0.000 0.470 65 I N 0.298 120.921 120.570 0.090 0.000 2.315 65 I HA -0.273 3.896 4.170 -0.001 0.000 0.248 65 I C 2.374 178.524 176.117 0.056 0.000 1.117 65 I CA 0.947 62.283 61.300 0.060 0.000 1.404 65 I CB -0.178 37.849 38.000 0.046 0.000 1.071 65 I HN 0.041 nan 8.210 nan 0.000 0.419 66 H N 1.084 120.148 119.070 -0.010 0.000 2.353 66 H HA -0.144 4.411 4.556 -0.001 0.000 0.300 66 H C 2.182 177.502 175.328 -0.013 0.000 1.090 66 H CA 1.873 57.910 56.048 -0.018 0.000 1.327 66 H CB -0.006 29.753 29.762 -0.005 0.000 1.383 66 H HN 0.203 nan 8.280 nan 0.000 0.508 67 I N 0.268 120.902 120.570 0.107 0.000 2.151 67 I HA -0.293 3.876 4.170 -0.001 0.000 0.243 67 I C 2.478 178.582 176.117 -0.021 0.000 1.080 67 I CA 1.640 62.964 61.300 0.039 0.000 1.339 67 I CB -0.375 37.653 38.000 0.047 0.000 1.039 67 I HN 0.466 nan 8.210 nan 0.000 0.409 68 E N 0.596 120.785 120.200 -0.018 0.000 2.033 68 E HA -0.304 4.046 4.350 -0.001 0.000 0.199 68 E C 2.156 178.703 176.600 -0.087 0.000 1.011 68 E CA 1.705 58.080 56.400 -0.042 0.000 0.815 68 E CB -0.241 29.443 29.700 -0.027 0.000 0.755 68 E HN 0.264 nan 8.360 nan 0.000 0.451 69 L N 1.283 122.436 121.223 -0.117 0.000 2.137 69 L HA -0.225 4.114 4.340 -0.001 0.000 0.213 69 L C 1.954 178.729 176.870 -0.159 0.000 1.085 69 L CA 1.562 56.307 54.840 -0.158 0.000 0.760 69 L CB -0.499 41.419 42.059 -0.236 0.000 0.893 69 L HN 0.179 nan 8.230 nan 0.000 0.434 70 L N -0.889 120.242 121.223 -0.152 0.000 2.007 70 L HA -0.180 4.159 4.340 -0.001 0.000 0.205 70 L C 2.520 179.339 176.870 -0.086 0.000 1.073 70 L CA 1.584 56.361 54.840 -0.105 0.000 0.744 70 L CB -0.663 41.357 42.059 -0.065 0.000 0.898 70 L HN 0.289 nan 8.230 nan 0.000 0.435 71 E N 0.319 120.472 120.200 -0.079 0.000 2.147 71 E HA -0.269 4.080 4.350 -0.001 0.000 0.199 71 E C 2.170 178.690 176.600 -0.134 0.000 1.005 71 E CA 1.413 57.764 56.400 -0.080 0.000 0.810 71 E CB -0.195 29.466 29.700 -0.065 0.000 0.736 71 E HN 0.517 nan 8.360 nan 0.000 0.460 72 I N 0.640 121.100 120.570 -0.183 0.000 2.233 72 I HA -0.255 3.915 4.170 -0.001 0.000 0.243 72 I C 2.329 178.189 176.117 -0.429 0.000 1.093 72 I CA 0.893 61.987 61.300 -0.343 0.000 1.380 72 I CB -0.139 37.672 38.000 -0.314 0.000 1.067 72 I HN 0.089 nan 8.210 nan 0.000 0.413 73 L N 0.400 121.506 121.223 -0.196 0.000 2.083 73 L HA -0.225 4.115 4.340 -0.001 0.000 0.209 73 L C 2.569 179.434 176.870 -0.008 0.000 1.083 73 L CA 1.275 56.098 54.840 -0.029 0.000 0.752 73 L CB -0.574 41.500 42.059 0.025 0.000 0.899 73 L HN 0.304 nan 8.230 nan 0.000 0.433 74 E N 0.746 120.919 120.200 -0.045 0.000 2.021 74 E HA -0.307 4.042 4.350 -0.001 0.000 0.200 74 E C 2.273 178.867 176.600 -0.011 0.000 1.015 74 E CA 1.920 58.310 56.400 -0.016 0.000 0.824 74 E CB -0.211 29.473 29.700 -0.027 0.000 0.762 74 E HN 0.393 nan 8.360 nan 0.000 0.454 75 L N 0.223 121.405 121.223 -0.068 0.000 1.976 75 L HA -0.294 4.045 4.340 -0.001 0.000 0.223 75 L C 2.534 179.433 176.870 0.049 0.000 1.081 75 L CA 2.133 56.941 54.840 -0.054 0.000 0.784 75 L CB -0.688 41.285 42.059 -0.144 0.000 0.896 75 L HN 0.293 nan 8.230 nan 0.000 0.438 76 Y N -0.033 120.275 120.300 0.013 0.000 2.133 76 Y HA -0.372 4.178 4.550 -0.001 0.000 0.279 76 Y C 2.759 178.671 175.900 0.021 0.000 1.209 76 Y CA 1.239 59.351 58.100 0.020 0.000 1.152 76 Y CB -1.807 36.669 38.460 0.027 0.000 0.961 76 Y HN 0.436 nan 8.280 nan 0.000 0.512 77 C N -0.325 119.081 119.300 0.177 0.000 2.496 77 C HA -0.173 4.286 4.460 -0.001 0.000 0.281 77 C C 2.570 177.605 174.990 0.075 0.000 1.250 77 C CA 0.901 59.981 59.018 0.104 0.000 1.717 77 C CB -1.140 26.642 27.740 0.070 0.000 2.082 77 C HN 0.558 nan 8.230 nan 0.000 0.472 78 E N 0.747 120.982 120.200 0.058 0.000 2.108 78 E HA -0.326 4.023 4.350 -0.001 0.000 0.203 78 E C 2.002 178.630 176.600 0.047 0.000 1.022 78 E CA 1.563 57.987 56.400 0.040 0.000 0.823 78 E CB -0.509 29.208 29.700 0.029 0.000 0.744 78 E HN 0.648 nan 8.360 nan 0.000 0.456 79 L N 0.745 122.010 121.223 0.071 0.000 2.012 79 L HA -0.236 4.103 4.340 -0.001 0.000 0.210 79 L C 2.345 179.245 176.870 0.050 0.000 1.073 79 L CA 1.261 56.143 54.840 0.070 0.000 0.748 79 L CB -0.083 42.046 42.059 0.117 0.000 0.891 79 L HN 0.132 nan 8.230 nan 0.000 0.431 80 L N -1.025 120.231 121.223 0.055 0.000 2.056 80 L HA -0.215 4.124 4.340 -0.001 0.000 0.207 80 L C 2.446 179.330 176.870 0.024 0.000 1.078 80 L CA 0.754 55.614 54.840 0.034 0.000 0.749 80 L CB -0.631 41.453 42.059 0.043 0.000 0.901 80 L HN 0.329 nan 8.230 nan 0.000 0.433 81 L N 0.389 121.627 121.223 0.026 0.000 2.021 81 L HA -0.246 4.094 4.340 -0.001 0.000 0.215 81 L C 2.552 179.429 176.870 0.011 0.000 1.074 81 L CA 2.256 57.104 54.840 0.014 0.000 0.760 81 L CB -0.892 41.175 42.059 0.013 0.000 0.889 81 L HN 0.174 nan 8.230 nan 0.000 0.433 82 A N -0.461 122.367 122.820 0.013 0.000 1.855 82 A HA -0.172 4.147 4.320 -0.001 0.000 0.215 82 A C 2.328 179.914 177.584 0.004 0.000 1.191 82 A CA 1.539 53.581 52.037 0.009 0.000 0.613 82 A CB -0.582 18.425 19.000 0.012 0.000 0.829 82 A HN 0.479 nan 8.150 nan 0.000 0.442 83 R N -0.120 120.380 120.500 -0.001 0.000 2.386 83 R HA 0.148 4.487 4.340 -0.001 0.000 0.216 83 R C 1.294 177.583 176.300 -0.019 0.000 1.119 83 R CA 0.059 56.148 56.100 -0.019 0.000 1.158 83 R CB -0.409 29.868 30.300 -0.038 0.000 1.057 83 R HN 0.367 nan 8.270 nan 0.000 0.489 84 V N 0.520 120.437 119.914 0.004 0.000 2.324 84 V HA -0.327 3.792 4.120 -0.001 0.000 0.250 84 V C 2.131 178.240 176.094 0.025 0.000 1.060 84 V CA 1.698 64.014 62.300 0.027 0.000 1.042 84 V CB -0.266 31.577 31.823 0.034 0.000 0.650 84 V HN 0.426 nan 8.190 nan 0.000 0.450 85 Q N -0.450 119.355 119.800 0.008 0.000 2.181 85 Q HA -0.133 4.206 4.340 -0.001 0.000 0.205 85 Q C 2.226 178.212 176.000 -0.023 0.000 0.980 85 Q CA 1.547 57.351 55.803 0.001 0.000 0.862 85 Q CB -0.702 28.037 28.738 0.000 0.000 0.905 85 Q HN 0.610 nan 8.270 nan 0.000 0.429 86 V N 0.333 120.215 119.914 -0.054 0.000 2.951 86 V HA -0.090 4.030 4.120 -0.001 0.000 0.255 86 V C 2.098 178.102 176.094 -0.151 0.000 1.088 86 V CA 0.734 62.968 62.300 -0.111 0.000 1.109 86 V CB -0.371 31.344 31.823 -0.181 0.000 0.724 86 V HN 0.227 nan 8.190 nan 0.000 0.471 87 I N 0.915 121.426 120.570 -0.097 0.000 2.617 87 I HA -0.129 4.040 4.170 -0.001 0.000 0.256 87 I C 2.285 178.353 176.117 -0.081 0.000 1.167 87 I CA 1.203 62.463 61.300 -0.066 0.000 1.469 87 I CB -0.337 37.685 38.000 0.037 0.000 1.098 87 I HN 0.354 nan 8.210 nan 0.000 0.436 88 N N 0.850 119.503 118.700 -0.079 0.000 2.396 88 N HA -0.140 4.600 4.740 -0.001 0.000 0.180 88 N C 0.597 175.997 175.510 -0.184 0.000 1.028 88 N CA 0.938 53.871 53.050 -0.196 0.000 0.893 88 N CB 0.087 38.524 38.487 -0.083 0.000 0.967 88 N HN 0.134 nan 8.380 nan 0.000 0.440 89 D N 0.397 120.737 120.400 -0.099 0.000 3.072 89 D HA 0.200 4.840 4.640 -0.001 0.000 0.250 89 D C -0.400 175.881 176.300 -0.033 0.000 1.304 89 D CA 0.185 54.151 54.000 -0.057 0.000 0.861 89 D CB 0.216 41.010 40.800 -0.011 0.000 1.062 89 D HN 0.349 nan 8.370 nan 0.000 0.481 90 I N -0.730 119.790 120.570 -0.083 0.000 2.752 90 I HA 0.143 4.312 4.170 -0.001 0.000 0.295 90 I C 0.623 176.676 176.117 -0.105 0.000 1.219 90 I CA -0.500 60.764 61.300 -0.059 0.000 1.030 90 I CB 2.433 40.413 38.000 -0.034 0.000 1.259 90 I HN -0.246 nan 8.210 nan 0.000 0.423 91 S N 1.703 117.350 115.700 -0.088 0.000 2.700 91 S HA 0.174 4.644 4.470 -0.001 0.000 0.272 91 S C -0.002 174.545 174.600 -0.088 0.000 1.052 91 S CA 0.466 58.612 58.200 -0.090 0.000 1.317 91 S CB 0.390 63.546 63.200 -0.072 0.000 1.212 91 S HN 0.830 nan 8.310 nan 0.000 0.675 92 T N -1.066 113.433 114.554 -0.092 0.000 2.906 92 T HA 0.562 4.911 4.350 -0.001 0.000 0.295 92 T C 0.505 175.136 174.700 -0.115 0.000 1.075 92 T CA -0.586 61.463 62.100 -0.086 0.000 1.005 92 T CB 1.677 70.513 68.868 -0.054 0.000 1.136 92 T HN 0.014 nan 8.240 nan 0.000 0.498 93 E N 0.323 120.465 120.200 -0.096 0.000 2.031 93 E HA -0.192 4.157 4.350 -0.001 0.000 0.193 93 E C 1.769 178.343 176.600 -0.043 0.000 0.994 93 E CA 1.398 57.748 56.400 -0.083 0.000 0.800 93 E CB -0.115 29.603 29.700 0.031 0.000 0.752 93 E HN 0.860 nan 8.360 nan 0.000 0.447 94 E N 1.444 121.627 120.200 -0.029 0.000 2.136 94 E HA -0.284 4.066 4.350 -0.001 0.000 0.202 94 E C 1.900 178.469 176.600 -0.051 0.000 1.019 94 E CA 1.775 58.157 56.400 -0.030 0.000 0.819 94 E CB -0.105 29.577 29.700 -0.030 0.000 0.739 94 E HN 0.267 nan 8.360 nan 0.000 0.458 95 Q N -0.680 119.083 119.800 -0.061 0.000 1.948 95 Q HA -0.184 4.155 4.340 -0.001 0.000 0.205 95 Q C 2.292 178.242 176.000 -0.083 0.000 0.992 95 Q CA 1.706 57.460 55.803 -0.081 0.000 0.849 95 Q CB -0.494 28.215 28.738 -0.050 0.000 0.918 95 Q HN 0.362 nan 8.270 nan 0.000 0.421 96 L N 0.626 121.844 121.223 -0.008 0.000 2.043 96 L HA -0.197 4.143 4.340 -0.001 0.000 0.212 96 L C 2.135 179.023 176.870 0.031 0.000 1.075 96 L CA 1.532 56.413 54.840 0.069 0.000 0.752 96 L CB -0.602 41.465 42.059 0.015 0.000 0.891 96 L HN 0.056 nan 8.230 nan 0.000 0.432 97 V N -0.314 119.605 119.914 0.008 0.000 2.214 97 V HA -0.308 3.811 4.120 -0.001 0.000 0.244 97 V C 1.709 177.795 176.094 -0.012 0.000 1.045 97 V CA 2.217 64.526 62.300 0.015 0.000 0.993 97 V CB -0.695 31.139 31.823 0.018 0.000 0.633 97 V HN 0.403 nan 8.190 nan 0.000 0.449 98 K N -0.276 120.100 120.400 -0.039 0.000 3.129 98 K HA 0.246 4.566 4.320 -0.001 0.000 0.241 98 K C 0.776 177.318 176.600 -0.097 0.000 1.239 98 K CA 0.159 56.416 56.287 -0.051 0.000 1.239 98 K CB 0.303 32.779 32.500 -0.040 0.000 1.347 98 K HN 0.554 nan 8.250 nan 0.000 0.435 99 E N -0.649 119.462 120.200 -0.149 0.000 2.521 99 E HA 0.033 4.383 4.350 -0.001 0.000 0.199 99 E C -0.164 176.226 176.600 -0.350 0.000 1.006 99 E CA 0.020 56.247 56.400 -0.289 0.000 1.630 99 E CB 0.657 30.091 29.700 -0.443 0.000 2.725 99 E HN 0.268 nan 8.360 nan 0.000 1.103 100 H N 0.370 119.434 119.070 -0.010 0.000 2.500 100 H HA 0.320 4.875 4.556 -0.001 0.000 0.243 100 H C 0.214 175.540 175.328 -0.003 0.000 1.318 100 H CA -0.047 55.997 56.048 -0.007 0.000 1.077 100 H CB 0.579 30.335 29.762 -0.011 0.000 1.748 100 H HN 0.187 nan 8.280 nan 0.000 0.556 101 M N -0.513 119.133 119.600 0.076 0.000 2.331 101 M HA 0.080 4.560 4.480 -0.001 0.000 0.266 101 M C 0.527 176.853 176.300 0.044 0.000 1.055 101 M CA 0.344 55.673 55.300 0.048 0.000 1.048 101 M CB 0.720 33.334 32.600 0.023 0.000 1.460 101 M HN 0.039 nan 8.290 nan 0.000 0.519 102 D N 0.951 121.381 120.400 0.050 0.000 2.216 102 D HA -0.070 4.570 4.640 -0.001 0.000 0.208 102 D C 0.787 177.117 176.300 0.051 0.000 0.960 102 D CA 1.274 55.300 54.000 0.043 0.000 0.861 102 D CB -0.023 40.798 40.800 0.036 0.000 0.985 102 D HN 0.557 nan 8.370 nan 0.000 0.493 103 D N -0.547 119.893 120.400 0.067 0.000 2.355 103 D HA 0.127 4.767 4.640 -0.001 0.000 0.218 103 D C 1.511 177.842 176.300 0.052 0.000 1.004 103 D CA 0.731 54.766 54.000 0.058 0.000 0.880 103 D CB -0.185 40.651 40.800 0.060 0.000 0.911 103 D HN 0.172 nan 8.370 nan 0.000 0.528 104 G N 0.457 109.288 108.800 0.052 0.000 2.148 104 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.254 104 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.254 104 G C 0.951 175.858 174.900 0.011 0.000 0.981 104 G CA 0.424 45.548 45.100 0.040 0.000 0.670 104 G HN 0.439 nan 8.290 nan 0.000 0.528 105 I N 0.094 120.676 120.570 0.020 0.000 2.226 105 I HA -0.168 4.002 4.170 -0.001 0.000 0.245 105 I C 2.533 178.647 176.117 -0.006 0.000 1.100 105 I CA 1.912 63.210 61.300 -0.004 0.000 1.374 105 I CB -0.305 37.672 38.000 -0.038 0.000 1.057 105 I HN 0.347 nan 8.210 nan 0.000 0.413 106 N N 1.154 119.868 118.700 0.022 0.000 2.109 106 N HA -0.250 4.489 4.740 -0.001 0.000 0.188 106 N C 1.846 177.326 175.510 -0.050 0.000 1.034 106 N CA 1.364 54.431 53.050 0.027 0.000 0.846 106 N CB -0.170 38.350 38.487 0.055 0.000 1.010 106 N HN 0.234 nan 8.380 nan 0.000 0.425 107 E N -1.021 119.124 120.200 -0.093 0.000 2.393 107 E HA -0.202 4.148 4.350 -0.001 0.000 0.201 107 E C 1.135 177.408 176.600 -0.546 0.000 1.025 107 E CA 0.973 57.252 56.400 -0.203 0.000 0.856 107 E CB -0.078 29.550 29.700 -0.120 0.000 0.771 107 E HN 0.551 nan 8.360 nan 0.000 0.526 108 A N 0.792 123.325 122.820 -0.478 0.000 1.944 108 A HA 0.075 4.395 4.320 -0.001 0.000 0.209 108 A C 2.037 179.459 177.584 -0.270 0.000 1.328 108 A CA 0.288 51.913 52.037 -0.687 0.000 0.693 108 A CB -0.474 18.357 19.000 -0.281 0.000 0.994 108 A HN 0.369 nan 8.150 nan 0.000 0.485 109 I N -0.377 120.145 120.570 -0.080 0.000 2.127 109 I HA -0.284 3.885 4.170 -0.001 0.000 0.241 109 I C 2.509 178.664 176.117 0.063 0.000 1.075 109 I CA 1.665 62.990 61.300 0.041 0.000 1.334 109 I CB -0.226 37.840 38.000 0.111 0.000 1.040 109 I HN 0.279 nan 8.210 nan 0.000 0.405 110 R N 0.753 121.288 120.500 0.059 0.000 2.103 110 R HA -0.183 4.156 4.340 -0.001 0.000 0.242 110 R C 2.552 178.862 176.300 0.016 0.000 1.142 110 R CA 2.172 58.295 56.100 0.039 0.000 0.960 110 R CB -0.447 29.867 30.300 0.024 0.000 0.858 110 R HN 0.612 nan 8.270 nan 0.000 0.439 111 S N 1.042 116.726 115.700 -0.026 0.000 2.355 111 S HA -0.126 4.343 4.470 -0.001 0.000 0.222 111 S C 2.087 176.779 174.600 0.155 0.000 1.031 111 S CA 0.841 59.081 58.200 0.067 0.000 0.993 111 S CB -0.645 62.575 63.200 0.033 0.000 0.859 111 S HN 0.196 nan 8.310 nan 0.000 0.453 112 L N 1.197 122.489 121.223 0.114 0.000 2.021 112 L HA -0.180 4.159 4.340 -0.001 0.000 0.215 112 L C 2.607 179.554 176.870 0.129 0.000 1.074 112 L CA 1.769 56.691 54.840 0.136 0.000 0.760 112 L CB -0.716 41.413 42.059 0.117 0.000 0.889 112 L HN 0.334 nan 8.230 nan 0.000 0.433 113 I N -1.922 118.720 120.570 0.120 0.000 2.208 113 I HA -0.359 3.810 4.170 -0.001 0.000 0.245 113 I C 2.490 178.705 176.117 0.164 0.000 1.097 113 I CA 1.361 62.728 61.300 0.112 0.000 1.363 113 I CB -0.517 37.524 38.000 0.068 0.000 1.051 113 I HN 0.229 nan 8.210 nan 0.000 0.413 114 Y N 2.067 122.399 120.300 0.053 0.000 2.097 114 Y HA -0.280 4.269 4.550 -0.001 0.000 0.282 114 Y C 2.575 178.591 175.900 0.193 0.000 1.152 114 Y CA 1.236 59.398 58.100 0.103 0.000 1.136 114 Y CB -0.744 37.761 38.460 0.076 0.000 0.975 114 Y HN 0.117 nan 8.280 nan 0.000 0.498 115 A N 0.622 123.506 122.820 0.107 0.000 2.084 115 A HA -0.219 4.100 4.320 -0.001 0.000 0.221 115 A C 2.337 179.967 177.584 0.077 0.000 1.161 115 A CA 1.718 53.781 52.037 0.043 0.000 0.653 115 A CB -1.302 17.734 19.000 0.060 0.000 0.802 115 A HN 0.643 nan 8.150 nan 0.000 0.457 116 I N -0.172 120.433 120.570 0.058 0.000 2.109 116 I HA -0.420 3.749 4.170 -0.001 0.000 0.233 116 I C 2.489 178.597 176.117 -0.014 0.000 1.005 116 I CA 2.268 63.585 61.300 0.030 0.000 1.294 116 I CB -0.680 37.336 38.000 0.026 0.000 1.005 116 I HN 0.432 nan 8.210 nan 0.000 0.392 117 L N -0.395 120.771 121.223 -0.095 0.000 2.010 117 L HA -0.276 4.064 4.340 -0.001 0.000 0.219 117 L C 2.595 179.313 176.870 -0.254 0.000 1.077 117 L CA 1.768 56.465 54.840 -0.237 0.000 0.773 117 L CB -1.279 40.517 42.059 -0.438 0.000 0.892 117 L HN 0.122 nan 8.230 nan 0.000 0.436 118 F N 0.138 119.999 119.950 -0.148 0.000 2.216 118 F HA -0.064 4.462 4.527 -0.001 0.000 0.300 118 F C 1.085 176.888 175.800 0.004 0.000 1.085 118 F CA 0.452 58.394 58.000 -0.096 0.000 1.326 118 F CB -0.381 38.518 39.000 -0.169 0.000 1.027 118 F HN -0.161 nan 8.300 nan 0.000 0.497 119 V N 1.019 121.032 119.914 0.165 0.000 2.313 119 V HA 0.143 4.263 4.120 -0.001 0.000 0.278 119 V C -0.192 175.956 176.094 0.091 0.000 1.017 119 V CA -0.632 61.758 62.300 0.150 0.000 0.823 119 V CB 0.980 32.855 31.823 0.087 0.000 1.010 119 V HN 0.230 nan 8.190 nan 0.000 0.443 120 D N 2.177 122.626 120.400 0.082 0.000 2.363 120 D HA -0.039 4.601 4.640 -0.001 0.000 0.214 120 D C 1.137 177.470 176.300 0.054 0.000 1.093 120 D CA 0.018 54.045 54.000 0.045 0.000 0.837 120 D CB 0.416 41.226 40.800 0.018 0.000 0.948 120 D HN 0.571 nan 8.370 nan 0.000 0.507 121 E N 0.668 120.916 120.200 0.079 0.000 2.489 121 E HA 0.019 4.368 4.350 -0.001 0.000 0.193 121 E C 0.247 176.900 176.600 0.089 0.000 1.057 121 E CA 0.083 56.534 56.400 0.085 0.000 0.866 121 E CB 0.535 30.292 29.700 0.095 0.000 0.916 121 E HN 0.259 nan 8.360 nan 0.000 0.500 122 V N 1.677 121.633 119.914 0.071 0.000 2.656 122 V HA 0.127 4.247 4.120 -0.001 0.000 0.312 122 V C 1.150 177.269 176.094 0.042 0.000 1.181 122 V CA -0.652 61.684 62.300 0.060 0.000 1.250 122 V CB 0.561 32.419 31.823 0.058 0.000 1.468 122 V HN 0.020 nan 8.190 nan 0.000 0.651 123 K N 0.687 121.108 120.400 0.036 0.000 2.163 123 K HA -0.295 4.024 4.320 -0.001 0.000 0.210 123 K C 1.723 178.334 176.600 0.018 0.000 1.048 123 K CA 2.231 58.531 56.287 0.023 0.000 0.928 123 K CB 0.106 32.617 32.500 0.017 0.000 0.716 123 K HN 0.551 nan 8.250 nan 0.000 0.459 124 E N 0.812 121.022 120.200 0.016 0.000 2.273 124 E HA -0.169 4.180 4.350 -0.001 0.000 0.198 124 E C 1.726 178.334 176.600 0.012 0.000 1.002 124 E CA 0.704 57.109 56.400 0.008 0.000 0.828 124 E CB -0.167 29.534 29.700 0.002 0.000 0.747 124 E HN 0.278 nan 8.360 nan 0.000 0.491 125 L N 0.648 121.885 121.223 0.024 0.000 1.990 125 L HA -0.283 4.057 4.340 -0.001 0.000 0.213 125 L C 2.442 179.331 176.870 0.032 0.000 1.072 125 L CA 1.672 56.531 54.840 0.032 0.000 0.755 125 L CB -0.799 41.286 42.059 0.042 0.000 0.889 125 L HN 0.278 nan 8.230 nan 0.000 0.432 126 S N -0.793 114.924 115.700 0.028 0.000 2.423 126 S HA -0.326 4.144 4.470 -0.001 0.000 0.238 126 S C 1.804 176.423 174.600 0.032 0.000 1.028 126 S CA 1.562 59.780 58.200 0.030 0.000 1.000 126 S CB -0.552 62.661 63.200 0.022 0.000 0.797 126 S HN 0.513 nan 8.310 nan 0.000 0.487 127 Q N 0.738 120.549 119.800 0.018 0.000 2.135 127 Q HA -0.015 4.324 4.340 -0.001 0.000 0.204 127 Q C 2.258 178.264 176.000 0.009 0.000 0.981 127 Q CA 1.619 57.426 55.803 0.006 0.000 0.856 127 Q CB -0.506 28.219 28.738 -0.021 0.000 0.902 127 Q HN 0.611 nan 8.270 nan 0.000 0.425 128 L N 0.660 121.894 121.223 0.019 0.000 2.012 128 L HA -0.250 4.089 4.340 -0.001 0.000 0.210 128 L C 2.555 179.475 176.870 0.083 0.000 1.073 128 L CA 1.431 56.292 54.840 0.036 0.000 0.748 128 L CB -0.496 41.594 42.059 0.052 0.000 0.891 128 L HN 0.172 nan 8.230 nan 0.000 0.431 129 K N 0.115 120.568 120.400 0.089 0.000 2.034 129 K HA -0.261 4.058 4.320 -0.001 0.000 0.214 129 K C 1.841 178.521 176.600 0.134 0.000 1.051 129 K CA 2.130 58.486 56.287 0.114 0.000 0.931 129 K CB -0.157 32.393 32.500 0.082 0.000 0.715 129 K HN 0.298 nan 8.250 nan 0.000 0.446 130 D N 0.691 121.157 120.400 0.110 0.000 2.092 130 D HA -0.172 4.467 4.640 -0.001 0.000 0.193 130 D C 1.695 178.112 176.300 0.195 0.000 0.994 130 D CA 1.255 55.338 54.000 0.138 0.000 0.828 130 D CB -0.100 40.767 40.800 0.111 0.000 0.963 130 D HN 0.298 nan 8.370 nan 0.000 0.450 131 L N 0.551 121.849 121.223 0.125 0.000 2.749 131 L HA -0.051 4.288 4.340 -0.001 0.000 0.245 131 L C 1.866 178.882 176.870 0.243 0.000 1.156 131 L CA -0.052 54.851 54.840 0.105 0.000 0.890 131 L CB -0.175 41.795 42.059 -0.148 0.000 1.036 131 L HN 0.029 nan 8.230 nan 0.000 0.441 132 M N -0.929 118.828 119.600 0.263 0.000 2.657 132 M HA 0.116 4.595 4.480 -0.001 0.000 0.262 132 M C 2.434 178.901 176.300 0.279 0.000 1.213 132 M CA 0.879 56.352 55.300 0.289 0.000 1.182 132 M CB -0.654 32.146 32.600 0.334 0.000 1.303 132 M HN 0.224 nan 8.290 nan 0.000 0.501 133 A N -1.399 121.580 122.820 0.264 0.000 2.015 133 A HA -0.177 4.142 4.320 -0.001 0.000 0.219 133 A C 1.996 179.711 177.584 0.219 0.000 1.163 133 A CA 0.881 53.038 52.037 0.200 0.000 0.646 133 A CB -1.046 18.046 19.000 0.154 0.000 0.806 133 A HN 0.614 nan 8.150 nan 0.000 0.448 134 W N -0.131 121.251 121.300 0.137 0.000 2.425 134 W HA -0.092 4.568 4.660 -0.001 0.000 0.277 134 W C 2.166 178.806 176.519 0.202 0.000 1.231 134 W CA 1.925 59.373 57.345 0.171 0.000 1.248 134 W CB 0.318 29.900 29.460 0.203 0.000 1.117 134 W HN 0.240 nan 8.180 nan 0.000 0.568 135 K N -1.291 119.395 120.400 0.478 0.000 2.365 135 K HA 0.212 4.532 4.320 -0.001 0.000 0.195 135 K C 1.007 177.641 176.600 0.056 0.000 1.079 135 K CA 0.975 57.390 56.287 0.213 0.000 0.979 135 K CB 0.172 32.781 32.500 0.182 0.000 0.929 135 K HN 0.057 nan 8.250 nan 0.000 0.523 136 I N -0.815 119.800 120.570 0.076 0.000 4.786 136 I HA 0.279 4.449 4.170 -0.001 0.000 0.248 136 I C -0.599 175.544 176.117 0.042 0.000 0.841 136 I CA -0.745 60.554 61.300 -0.003 0.000 2.395 136 I CB 0.254 38.186 38.000 -0.113 0.000 1.493 136 I HN -0.022 nan 8.210 nan 0.000 0.494 137 N N -1.005 117.749 118.700 0.091 0.000 3.106 137 N HA 0.282 5.022 4.740 -0.001 0.000 0.253 137 N C -0.406 175.191 175.510 0.145 0.000 1.506 137 N CA -0.717 52.391 53.050 0.097 0.000 0.876 137 N CB 1.424 39.956 38.487 0.075 0.000 1.452 137 N HN -0.050 nan 8.380 nan 0.000 0.542 138 V N -0.663 119.315 119.914 0.106 0.000 3.541 138 V HA -0.002 4.117 4.120 -0.001 0.000 0.267 138 V C 1.602 177.757 176.094 0.103 0.000 1.213 138 V CA 1.450 63.812 62.300 0.104 0.000 1.149 138 V CB -1.406 30.457 31.823 0.068 0.000 0.822 138 V HN 0.836 nan 8.190 nan 0.000 0.462 139 E N 0.582 120.851 120.200 0.115 0.000 2.122 139 E HA -0.144 4.206 4.350 -0.001 0.000 0.190 139 E C 1.901 178.585 176.600 0.140 0.000 0.977 139 E CA 0.844 57.305 56.400 0.102 0.000 0.820 139 E CB -0.676 29.076 29.700 0.086 0.000 0.770 139 E HN 0.374 nan 8.360 nan 0.000 0.462 140 F N 2.803 122.775 119.950 0.036 0.000 2.069 140 F HA -0.233 4.294 4.527 -0.001 0.000 0.298 140 F C 2.162 177.990 175.800 0.047 0.000 1.113 140 F CA 2.178 60.201 58.000 0.038 0.000 1.214 140 F CB -0.668 38.360 39.000 0.046 0.000 0.978 140 F HN 0.030 nan 8.300 nan 0.000 0.474 141 V N -0.125 119.778 119.914 -0.019 0.000 2.287 141 V HA -0.317 3.802 4.120 -0.001 0.000 0.248 141 V C 2.111 178.134 176.094 -0.117 0.000 1.053 141 V CA 2.434 64.655 62.300 -0.132 0.000 1.027 141 V CB -1.330 30.521 31.823 0.045 0.000 0.646 141 V HN 0.442 nan 8.190 nan 0.000 0.447 142 N N 1.732 120.411 118.700 -0.035 0.000 2.364 142 N HA -0.057 4.683 4.740 -0.001 0.000 0.183 142 N C 1.769 177.252 175.510 -0.044 0.000 1.022 142 N CA 1.655 54.694 53.050 -0.018 0.000 0.883 142 N CB -0.486 38.008 38.487 0.011 0.000 0.965 142 N HN 0.709 nan 8.380 nan 0.000 0.438 143 G N -0.110 108.633 108.800 -0.095 0.000 2.650 143 G HA2 0.005 3.964 3.960 -0.001 0.000 0.214 143 G HA3 0.005 3.964 3.960 -0.001 0.000 0.214 143 G C 1.589 176.398 174.900 -0.152 0.000 1.136 143 G CA 0.196 45.234 45.100 -0.102 0.000 0.789 143 G HN 0.152 nan 8.290 nan 0.000 0.536 144 V N 0.906 120.695 119.914 -0.209 0.000 2.490 144 V HA 0.098 4.217 4.120 -0.001 0.000 0.238 144 V C 2.565 178.665 176.094 0.009 0.000 1.056 144 V CA 0.537 62.739 62.300 -0.164 0.000 1.075 144 V CB -0.358 31.302 31.823 -0.271 0.000 0.746 144 V HN 0.284 nan 8.190 nan 0.000 0.479 145 I N 0.803 121.406 120.570 0.055 0.000 2.623 145 I HA -0.241 3.928 4.170 -0.001 0.000 0.261 145 I C 2.253 178.475 176.117 0.176 0.000 1.204 145 I CA 1.488 62.893 61.300 0.175 0.000 1.444 145 I CB -0.467 37.592 38.000 0.099 0.000 1.094 145 I HN 0.356 nan 8.210 nan 0.000 0.451 146 A N 0.293 123.171 122.820 0.096 0.000 1.944 146 A HA 0.017 4.337 4.320 -0.001 0.000 0.209 146 A C 1.289 178.936 177.584 0.105 0.000 1.328 146 A CA 0.516 52.609 52.037 0.094 0.000 0.693 146 A CB -0.114 18.911 19.000 0.042 0.000 0.994 146 A HN 0.256 nan 8.150 nan 0.000 0.485 147 D N 0.323 120.730 120.400 0.011 0.000 2.463 147 D HA 0.115 4.754 4.640 -0.001 0.000 0.224 147 D C -0.248 175.836 176.300 -0.360 0.000 1.174 147 D CA 0.104 54.034 54.000 -0.116 0.000 0.829 147 D CB -0.333 40.385 40.800 -0.136 0.000 0.993 147 D HN 0.619 nan 8.370 nan 0.000 0.497 148 H N 0.354 119.329 119.070 -0.158 0.000 1.971 148 H HA -0.213 4.343 4.556 -0.001 0.000 0.331 148 H C -0.246 174.966 175.328 -0.194 0.000 0.894 148 H CA 0.144 56.025 56.048 -0.278 0.000 1.087 148 H CB -1.861 27.581 29.762 -0.534 0.000 1.573 148 H HN 0.154 nan 8.280 nan 0.000 0.330 149 I N 2.367 122.801 120.570 -0.227 0.000 2.671 149 I HA -0.081 4.089 4.170 -0.001 0.000 0.285 149 I C 0.833 176.889 176.117 -0.103 0.000 1.148 149 I CA 0.621 61.815 61.300 -0.177 0.000 1.386 149 I CB -0.427 37.505 38.000 -0.112 0.000 1.406 149 I HN 0.470 nan 8.210 nan 0.000 0.540 150 D N 3.513 123.859 120.400 -0.090 0.000 3.017 150 D HA -0.142 4.497 4.640 -0.001 0.000 0.220 150 D C -0.276 176.001 176.300 -0.038 0.000 1.141 150 D CA 0.559 54.533 54.000 -0.044 0.000 0.848 150 D CB -0.899 39.892 40.800 -0.017 0.000 1.102 150 D HN 0.237 nan 8.370 nan 0.000 0.427 151 V N 0.844 120.732 119.914 -0.043 0.000 2.461 151 V HA 0.308 4.427 4.120 -0.001 0.000 0.275 151 V C -1.538 174.545 176.094 -0.018 0.000 1.047 151 V CA -1.239 61.031 62.300 -0.051 0.000 0.955 151 V CB 1.195 32.933 31.823 -0.142 0.000 0.988 151 V HN -0.009 nan 8.190 nan 0.000 0.471 152 P HA -0.059 nan 4.420 nan 0.000 0.266 152 P C 0.726 178.037 177.300 0.019 0.000 1.180 152 P CA 0.280 63.400 63.100 0.033 0.000 0.765 152 P CB 0.782 32.539 31.700 0.094 0.000 0.806 153 E N 2.945 123.157 120.200 0.020 0.000 2.028 153 E HA -0.211 4.138 4.350 -0.001 0.000 0.191 153 E C 1.635 178.235 176.600 -0.001 0.000 0.988 153 E CA 1.680 58.084 56.400 0.005 0.000 0.799 153 E CB -0.300 29.406 29.700 0.010 0.000 0.755 153 E HN 0.448 nan 8.360 nan 0.000 0.447 154 K N 0.402 120.811 120.400 0.014 0.000 2.281 154 K HA -0.154 4.166 4.320 -0.001 0.000 0.203 154 K C 1.768 178.366 176.600 -0.003 0.000 1.046 154 K CA 1.183 57.472 56.287 0.004 0.000 0.938 154 K CB -0.190 32.317 32.500 0.012 0.000 0.737 154 K HN 0.145 nan 8.250 nan 0.000 0.458 155 I N 3.118 123.702 120.570 0.023 0.000 2.146 155 I HA -0.212 3.957 4.170 -0.001 0.000 0.231 155 I C 2.773 178.878 176.117 -0.020 0.000 1.063 155 I CA 1.048 62.366 61.300 0.031 0.000 1.340 155 I CB -1.110 36.957 38.000 0.111 0.000 1.100 155 I HN 0.204 nan 8.210 nan 0.000 0.403 156 I N -0.511 120.052 120.570 -0.011 0.000 2.367 156 I HA -0.356 3.813 4.170 -0.001 0.000 0.256 156 I C 2.416 178.464 176.117 -0.115 0.000 1.132 156 I CA 1.915 63.194 61.300 -0.035 0.000 1.397 156 I CB -0.724 37.156 38.000 -0.201 0.000 1.074 156 I HN 0.285 nan 8.210 nan 0.000 0.435 157 K N 1.554 121.900 120.400 -0.090 0.000 2.116 157 K HA -0.014 4.305 4.320 -0.001 0.000 0.203 157 K C 1.875 178.408 176.600 -0.112 0.000 1.052 157 K CA 0.835 57.071 56.287 -0.087 0.000 0.952 157 K CB 0.120 32.590 32.500 -0.050 0.000 0.729 157 K HN 0.337 nan 8.250 nan 0.000 0.446 158 K N -0.310 120.022 120.400 -0.113 0.000 2.487 158 K HA 0.030 4.349 4.320 -0.001 0.000 0.192 158 K C 1.417 177.907 176.600 -0.183 0.000 1.027 158 K CA 0.032 56.246 56.287 -0.123 0.000 1.054 158 K CB 0.276 32.719 32.500 -0.096 0.000 0.824 158 K HN 0.184 nan 8.250 nan 0.000 0.510 159 C N -0.292 118.833 119.300 -0.292 0.000 2.518 159 C HA 0.103 4.563 4.460 -0.001 0.000 0.283 159 C C 1.132 175.918 174.990 -0.339 0.000 1.351 159 C CA 0.109 58.828 59.018 -0.499 0.000 1.745 159 C CB 0.167 27.184 27.740 -1.205 0.000 2.107 159 C HN 0.155 nan 8.230 nan 0.000 0.502 160 S N 1.208 116.746 115.700 -0.269 0.000 2.139 160 S HA 0.215 4.684 4.470 -0.001 0.000 0.183 160 S C -2.565 171.951 174.600 -0.141 0.000 1.473 160 S CA -0.369 57.762 58.200 -0.115 0.000 1.263 160 S CB 0.231 63.423 63.200 -0.013 0.000 1.170 160 S HN 0.459 nan 8.310 nan 0.000 0.430 161 P HA 0.059 nan 4.420 nan 0.000 0.262 161 P C 0.033 177.237 177.300 -0.160 0.000 1.182 161 P CA 0.146 63.105 63.100 -0.234 0.000 0.761 161 P CB 0.497 31.963 31.700 -0.390 0.000 0.795 162 S N 1.963 117.649 115.700 -0.023 0.000 2.584 162 S HA 0.166 4.635 4.470 -0.001 0.000 0.270 162 S C 0.580 175.277 174.600 0.162 0.000 1.346 162 S CA -0.987 57.244 58.200 0.051 0.000 1.018 162 S CB 0.007 63.229 63.200 0.037 0.000 0.899 162 S HN 0.340 nan 8.310 nan 0.000 0.542 163 V N 2.797 122.800 119.914 0.148 0.000 2.681 163 V HA 0.062 4.181 4.120 -0.001 0.000 0.306 163 V C -1.902 174.250 176.094 0.097 0.000 1.077 163 V CA -0.854 61.533 62.300 0.144 0.000 1.224 163 V CB -1.132 30.744 31.823 0.088 0.000 0.879 163 V HN 0.743 nan 8.190 nan 0.000 0.494 164 P HA 0.088 nan 4.420 nan 0.000 0.265 164 P C -0.200 177.089 177.300 -0.018 0.000 1.193 164 P CA -0.066 63.018 63.100 -0.027 0.000 0.765 164 P CB 0.345 31.948 31.700 -0.162 0.000 0.823 165 K N 3.154 123.547 120.400 -0.012 0.000 2.368 165 K HA 0.018 4.337 4.320 -0.001 0.000 0.282 165 K C 1.365 177.958 176.600 -0.010 0.000 1.035 165 K CA 0.178 56.466 56.287 0.000 0.000 0.973 165 K CB 0.479 32.984 32.500 0.008 0.000 0.957 165 K HN 0.520 nan 8.250 nan 0.000 0.474 166 E N 2.155 122.362 120.200 0.012 0.000 2.114 166 E HA -0.278 4.072 4.350 -0.001 0.000 0.199 166 E C 1.116 177.721 176.600 0.009 0.000 1.008 166 E CA 1.875 58.291 56.400 0.027 0.000 0.810 166 E CB 0.281 30.005 29.700 0.039 0.000 0.739 166 E HN 0.467 nan 8.360 nan 0.000 0.456 167 E N 0.594 120.799 120.200 0.009 0.000 2.038 167 E HA -0.206 4.143 4.350 -0.001 0.000 0.195 167 E C 1.970 178.578 176.600 0.013 0.000 1.000 167 E CA 0.766 57.173 56.400 0.011 0.000 0.803 167 E CB -0.302 29.406 29.700 0.014 0.000 0.750 167 E HN 0.098 nan 8.360 nan 0.000 0.448 168 L N 0.377 121.606 121.223 0.010 0.000 2.043 168 L HA -0.190 4.149 4.340 -0.001 0.000 0.212 168 L C 2.062 178.947 176.870 0.025 0.000 1.075 168 L CA 1.391 56.250 54.840 0.032 0.000 0.752 168 L CB -0.349 41.713 42.059 0.005 0.000 0.891 168 L HN 0.047 nan 8.230 nan 0.000 0.432 169 V N -0.778 119.093 119.914 -0.073 0.000 2.261 169 V HA -0.301 3.818 4.120 -0.001 0.000 0.246 169 V C 2.341 178.404 176.094 -0.052 0.000 1.047 169 V CA 2.046 64.252 62.300 -0.156 0.000 1.015 169 V CB -0.859 30.763 31.823 -0.336 0.000 0.642 169 V HN 0.434 nan 8.190 nan 0.000 0.446 170 D N -0.049 120.333 120.400 -0.030 0.000 2.104 170 D HA -0.170 4.469 4.640 -0.001 0.000 0.194 170 D C 2.051 178.362 176.300 0.017 0.000 0.994 170 D CA 1.429 55.426 54.000 -0.004 0.000 0.830 170 D CB -0.134 40.668 40.800 0.003 0.000 0.959 170 D HN 0.313 nan 8.370 nan 0.000 0.452 171 L N 0.063 121.309 121.223 0.039 0.000 2.131 171 L HA -0.182 4.157 4.340 -0.001 0.000 0.210 171 L C 2.034 178.942 176.870 0.064 0.000 1.092 171 L CA 1.430 56.296 54.840 0.044 0.000 0.759 171 L CB -0.722 41.369 42.059 0.054 0.000 0.903 171 L HN 0.023 nan 8.230 nan 0.000 0.435 172 Y N -0.653 119.616 120.300 -0.052 0.000 2.109 172 Y HA -0.208 4.342 4.550 -0.001 0.000 0.285 172 Y C 2.399 178.270 175.900 -0.048 0.000 1.131 172 Y CA 2.029 60.100 58.100 -0.048 0.000 1.121 172 Y CB -0.378 38.042 38.460 -0.068 0.000 0.987 172 Y HN 0.078 nan 8.280 nan 0.000 0.495 173 L N 0.078 121.366 121.223 0.108 0.000 1.997 173 L HA -0.369 3.970 4.340 -0.001 0.000 0.216 173 L C 2.512 179.375 176.870 -0.012 0.000 1.074 173 L CA 2.015 56.871 54.840 0.027 0.000 0.763 173 L CB -0.616 41.438 42.059 -0.008 0.000 0.890 173 L HN 0.155 nan 8.230 nan 0.000 0.434 174 K N -0.485 119.897 120.400 -0.030 0.000 2.074 174 K HA -0.215 4.104 4.320 -0.001 0.000 0.209 174 K C 2.106 178.683 176.600 -0.038 0.000 1.048 174 K CA 1.481 57.733 56.287 -0.057 0.000 0.926 174 K CB 0.065 32.530 32.500 -0.057 0.000 0.713 174 K HN 0.275 nan 8.250 nan 0.000 0.444 175 E N 0.504 120.675 120.200 -0.048 0.000 2.072 175 E HA -0.149 4.200 4.350 -0.001 0.000 0.191 175 E C 2.041 178.625 176.600 -0.026 0.000 0.985 175 E CA 0.979 57.341 56.400 -0.063 0.000 0.801 175 E CB -0.161 29.450 29.700 -0.148 0.000 0.750 175 E HN 0.424 nan 8.360 nan 0.000 0.452 176 I N 1.162 121.725 120.570 -0.013 0.000 2.361 176 I HA -0.232 3.937 4.170 -0.001 0.000 0.251 176 I C 2.401 178.599 176.117 0.134 0.000 1.133 176 I CA 0.994 62.337 61.300 0.071 0.000 1.413 176 I CB -0.318 37.707 38.000 0.041 0.000 1.073 176 I HN -0.016 nan 8.210 nan 0.000 0.424 177 A N 0.585 123.446 122.820 0.068 0.000 1.898 177 A HA -0.176 4.143 4.320 -0.001 0.000 0.214 177 A C 2.295 179.942 177.584 0.105 0.000 1.183 177 A CA 1.083 53.171 52.037 0.084 0.000 0.622 177 A CB -0.360 18.651 19.000 0.019 0.000 0.824 177 A HN 0.293 nan 8.150 nan 0.000 0.444 178 K N -0.407 120.036 120.400 0.071 0.000 2.555 178 K HA -0.031 4.288 4.320 -0.001 0.000 0.193 178 K C 0.637 177.257 176.600 0.033 0.000 1.032 178 K CA 1.346 57.672 56.287 0.064 0.000 1.004 178 K CB -0.050 32.474 32.500 0.041 0.000 0.804 178 K HN 0.496 nan 8.250 nan 0.000 0.496 179 T N -1.464 113.117 114.554 0.044 0.000 2.964 179 T HA 0.073 4.422 4.350 -0.001 0.000 0.249 179 T C 0.698 175.315 174.700 -0.139 0.000 1.000 179 T CA 0.125 62.197 62.100 -0.046 0.000 0.992 179 T CB -0.001 68.835 68.868 -0.052 0.000 1.087 179 T HN 0.159 nan 8.240 nan 0.000 0.489 180 Y N 1.302 121.605 120.300 0.005 0.000 2.442 180 Y HA 0.314 4.863 4.550 -0.001 0.000 0.250 180 Y C 0.241 176.152 175.900 0.018 0.000 1.113 180 Y CA -0.630 57.475 58.100 0.009 0.000 1.273 180 Y CB 0.520 38.984 38.460 0.007 0.000 1.138 180 Y HN 0.102 nan 8.280 nan 0.000 0.522 181 D N 0.672 121.163 120.400 0.152 0.000 3.437 181 D HA -0.123 4.517 4.640 -0.001 0.000 0.243 181 D C -1.055 175.319 176.300 0.124 0.000 1.104 181 D CA 0.564 54.634 54.000 0.117 0.000 1.009 181 D CB -0.742 40.100 40.800 0.071 0.000 0.937 181 D HN 0.084 nan 8.370 nan 0.000 0.417 182 V N -0.116 119.875 119.914 0.129 0.000 3.103 182 V HA 0.850 4.969 4.120 -0.001 0.000 0.318 182 V C -1.896 174.265 176.094 0.112 0.000 1.114 182 V CA -2.170 60.189 62.300 0.098 0.000 1.020 182 V CB 1.245 33.109 31.823 0.068 0.000 1.085 182 V HN 0.155 nan 8.190 nan 0.000 0.446 183 P HA -0.062 nan 4.420 nan 0.000 0.259 183 P C -0.412 176.969 177.300 0.134 0.000 1.155 183 P CA 0.739 63.900 63.100 0.101 0.000 0.759 183 P CB -0.015 31.721 31.700 0.059 0.000 0.753 184 Y N 1.934 122.241 120.300 0.012 0.000 2.457 184 Y HA -0.065 4.484 4.550 -0.001 0.000 0.292 184 Y C 2.328 178.233 175.900 0.008 0.000 1.125 184 Y CA 1.391 59.497 58.100 0.010 0.000 1.254 184 Y CB -0.029 38.436 38.460 0.008 0.000 1.012 184 Y HN 0.259 nan 8.280 nan 0.000 0.555 185 S N -0.330 115.436 115.700 0.110 0.000 2.786 185 S HA 0.026 4.495 4.470 -0.001 0.000 0.223 185 S C 1.302 175.907 174.600 0.008 0.000 0.956 185 S CA 0.324 58.554 58.200 0.051 0.000 0.961 185 S CB -0.288 62.945 63.200 0.055 0.000 0.784 185 S HN 0.268 nan 8.310 nan 0.000 0.519 186 K N 0.199 120.589 120.400 -0.017 0.000 2.511 186 K HA 0.234 4.553 4.320 -0.001 0.000 0.209 186 K C 1.399 177.961 176.600 -0.063 0.000 1.301 186 K CA 0.320 56.591 56.287 -0.028 0.000 0.967 186 K CB -0.393 32.101 32.500 -0.010 0.000 1.109 186 K HN 0.404 nan 8.250 nan 0.000 0.561 187 L N 0.025 121.172 121.223 -0.127 0.000 2.130 187 L HA 0.248 4.587 4.340 -0.001 0.000 0.200 187 L C 1.375 178.142 176.870 -0.172 0.000 1.075 187 L CA 1.251 55.985 54.840 -0.176 0.000 0.768 187 L CB -0.725 41.150 42.059 -0.307 0.000 0.933 187 L HN -0.108 nan 8.230 nan 0.000 0.451 188 E N 0.026 120.097 120.200 -0.215 0.000 2.359 188 E HA 0.017 4.367 4.350 -0.001 0.000 0.187 188 E C 0.693 177.251 176.600 -0.071 0.000 1.081 188 E CA 0.012 56.329 56.400 -0.138 0.000 0.929 188 E CB -0.198 29.418 29.700 -0.141 0.000 1.086 188 E HN 0.530 nan 8.360 nan 0.000 0.462 189 N N -0.597 118.066 118.700 -0.062 0.000 2.510 189 N HA 0.022 4.762 4.740 -0.001 0.000 0.186 189 N C 0.440 175.930 175.510 -0.033 0.000 1.051 189 N CA 0.120 53.148 53.050 -0.036 0.000 0.877 189 N CB 0.588 39.058 38.487 -0.028 0.000 1.183 189 N HN -0.115 nan 8.380 nan 0.000 0.443 190 S N 0.000 115.681 115.700 -0.031 0.000 2.498 190 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 190 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 190 S CB 0.000 63.213 63.200 0.022 0.000 0.593 190 S HN 0.000 nan 8.310 nan 0.000 0.517