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 2pz8_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTLQEQIMKA LHVQPVIDPK AEIRKRVDFL KDYVKKTGAK GFVLGISGGQ DATA SEQUENCE DSTLAGRLAQ LAVEEIRNEG GNATFIAVRL PYKVQKDEDD AQLALQFIQA DATA SEQUENCE DQSVAFDIAS TVDAFSNQYE NLLDESLTDF NKGNVKARIR MVTQYAIGGQ DATA SEQUENCE KGLLVIGTDH AAEAVTGFFT KFGDGGADLL PLTGLTKRQG RALLQELGAD DATA SEQUENCE ERLYLKMPTA DLLDEKPGQA DETELGITYD QLDDYLEGKT VPADVAEKIE DATA SEQUENCE KRYTVSEHKR QVPASMFDDW WKLAAALEHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.289 176.300 -0.018 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.019 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.028 0.000 1.302 2 T N -0.819 113.718 114.554 -0.028 0.000 2.802 2 T HA 0.284 4.632 4.350 -0.003 0.000 0.305 2 T C 0.713 175.400 174.700 -0.022 0.000 1.053 2 T CA -0.619 61.469 62.100 -0.021 0.000 1.058 2 T CB 0.823 69.670 68.868 -0.035 0.000 0.988 2 T HN 0.629 nan 8.240 nan 0.000 0.539 3 L N 0.628 121.854 121.223 0.004 0.000 2.131 3 L HA -0.025 4.313 4.340 -0.003 0.000 0.210 3 L C 2.855 179.712 176.870 -0.021 0.000 1.092 3 L CA 1.786 56.633 54.840 0.011 0.000 0.759 3 L CB -1.269 40.821 42.059 0.051 0.000 0.903 3 L HN 0.963 nan 8.230 nan 0.000 0.435 4 Q N -0.429 119.353 119.800 -0.029 0.000 2.061 4 Q HA -0.256 4.082 4.340 -0.003 0.000 0.204 4 Q C 1.950 177.805 176.000 -0.242 0.000 0.984 4 Q CA 2.246 57.917 55.803 -0.219 0.000 0.846 4 Q CB -0.125 28.346 28.738 -0.446 0.000 0.902 4 Q HN 0.672 nan 8.270 nan 0.000 0.421 5 E N -0.020 120.082 120.200 -0.163 0.000 2.150 5 E HA -0.206 4.142 4.350 -0.003 0.000 0.193 5 E C 2.166 178.700 176.600 -0.111 0.000 0.985 5 E CA 1.088 57.408 56.400 -0.133 0.000 0.814 5 E CB 0.008 29.652 29.700 -0.092 0.000 0.752 5 E HN 0.485 nan 8.360 nan 0.000 0.466 6 Q N 0.449 120.193 119.800 -0.093 0.000 2.046 6 Q HA -0.120 4.218 4.340 -0.003 0.000 0.200 6 Q C 2.294 178.221 176.000 -0.121 0.000 0.975 6 Q CA 1.039 56.796 55.803 -0.076 0.000 0.836 6 Q CB -0.032 28.684 28.738 -0.036 0.000 0.896 6 Q HN 0.330 nan 8.270 nan 0.000 0.428 7 I N 0.305 120.757 120.570 -0.197 0.000 2.179 7 I HA -0.308 3.860 4.170 -0.003 0.000 0.242 7 I C 2.356 178.357 176.117 -0.194 0.000 1.088 7 I CA 1.153 62.261 61.300 -0.321 0.000 1.357 7 I CB -0.230 37.517 38.000 -0.422 0.000 1.051 7 I HN 0.296 nan 8.210 nan 0.000 0.409 8 M N 0.280 119.780 119.600 -0.167 0.000 2.106 8 M HA -0.276 4.202 4.480 -0.003 0.000 0.259 8 M C 2.411 178.637 176.300 -0.123 0.000 1.068 8 M CA 1.888 57.109 55.300 -0.132 0.000 1.100 8 M CB -0.472 32.041 32.600 -0.145 0.000 1.351 8 M HN 0.138 nan 8.290 nan 0.000 0.404 9 K N 0.562 120.886 120.400 -0.126 0.000 2.025 9 K HA -0.101 4.217 4.320 -0.003 0.000 0.207 9 K C 2.008 178.467 176.600 -0.235 0.000 1.049 9 K CA 1.417 57.626 56.287 -0.130 0.000 0.933 9 K CB -0.130 32.317 32.500 -0.087 0.000 0.714 9 K HN 0.262 nan 8.250 nan 0.000 0.438 10 A N 1.131 123.835 122.820 -0.194 0.000 1.978 10 A HA -0.090 4.228 4.320 -0.003 0.000 0.220 10 A C 1.840 179.189 177.584 -0.392 0.000 1.170 10 A CA 1.213 53.117 52.037 -0.221 0.000 0.636 10 A CB -0.390 18.596 19.000 -0.023 0.000 0.810 10 A HN 0.363 nan 8.150 nan 0.000 0.448 11 L N -1.841 119.220 121.223 -0.270 0.000 2.628 11 L HA 0.154 4.492 4.340 -0.003 0.000 0.229 11 L C 0.025 176.830 176.870 -0.108 0.000 1.137 11 L CA -0.069 54.679 54.840 -0.154 0.000 0.909 11 L CB -0.584 41.477 42.059 0.002 0.000 1.137 11 L HN 0.645 nan 8.230 nan 0.000 0.470 12 H N -2.263 116.800 119.070 -0.011 0.000 2.791 12 H HA -0.124 4.430 4.556 -0.003 0.000 0.302 12 H C -0.054 175.258 175.328 -0.026 0.000 1.198 12 H CA -0.050 55.983 56.048 -0.026 0.000 1.145 12 H CB -2.137 27.600 29.762 -0.042 0.000 1.385 12 H HN 0.061 nan 8.280 nan 0.000 0.409 13 V N 0.992 120.922 119.914 0.025 0.000 2.530 13 V HA 0.086 4.204 4.120 -0.003 0.000 0.282 13 V C 0.831 176.924 176.094 -0.001 0.000 1.048 13 V CA -0.011 62.298 62.300 0.015 0.000 0.997 13 V CB 1.528 33.348 31.823 -0.005 0.000 0.987 13 V HN 0.368 nan 8.190 nan 0.000 0.477 14 Q N 5.733 125.532 119.800 -0.002 0.000 2.372 14 Q HA 0.286 4.624 4.340 -0.003 0.000 0.259 14 Q C -1.853 174.134 176.000 -0.021 0.000 0.993 14 Q CA -1.724 54.072 55.803 -0.012 0.000 0.854 14 Q CB 1.823 30.554 28.738 -0.011 0.000 1.231 14 Q HN 0.459 nan 8.270 nan 0.000 0.462 15 P HA -0.179 nan 4.420 nan 0.000 0.217 15 P C -0.265 177.018 177.300 -0.029 0.000 1.148 15 P CA 1.075 64.155 63.100 -0.033 0.000 0.828 15 P CB 0.334 32.009 31.700 -0.041 0.000 0.783 16 V N 0.383 120.282 119.914 -0.026 0.000 2.638 16 V HA 0.403 4.521 4.120 -0.003 0.000 0.306 16 V C 0.075 176.154 176.094 -0.025 0.000 1.052 16 V CA -0.856 61.428 62.300 -0.026 0.000 0.885 16 V CB 2.064 33.872 31.823 -0.024 0.000 0.999 16 V HN -0.090 nan 8.190 nan 0.000 0.424 17 I N 0.204 120.757 120.570 -0.027 0.000 3.042 17 I HA 0.781 4.949 4.170 -0.003 0.000 0.310 17 I C -1.207 174.893 176.117 -0.029 0.000 1.117 17 I CA -0.840 60.443 61.300 -0.028 0.000 1.003 17 I CB 2.557 40.538 38.000 -0.031 0.000 1.228 17 I HN 0.567 nan 8.210 nan 0.000 0.443 18 D N 3.825 124.210 120.400 -0.026 0.000 2.441 18 D HA 0.458 5.096 4.640 -0.003 0.000 0.231 18 D C -1.967 174.316 176.300 -0.028 0.000 1.073 18 D CA -2.074 51.911 54.000 -0.025 0.000 0.850 18 D CB 1.914 42.702 40.800 -0.019 0.000 1.062 18 D HN 0.251 nan 8.370 nan 0.000 0.524 19 P HA -0.256 nan 4.420 nan 0.000 0.217 19 P C 1.135 178.420 177.300 -0.026 0.000 1.158 19 P CA 1.300 64.377 63.100 -0.037 0.000 0.887 19 P CB 0.244 31.916 31.700 -0.047 0.000 0.792 20 K N -0.685 119.703 120.400 -0.020 0.000 2.026 20 K HA -0.149 4.169 4.320 -0.003 0.000 0.208 20 K C 2.027 178.620 176.600 -0.011 0.000 1.048 20 K CA 1.636 57.915 56.287 -0.013 0.000 0.929 20 K CB -0.606 31.888 32.500 -0.010 0.000 0.713 20 K HN 0.001 nan 8.250 nan 0.000 0.439 21 A N 1.201 124.013 122.820 -0.013 0.000 1.930 21 A HA -0.135 4.183 4.320 -0.003 0.000 0.217 21 A C 1.862 179.439 177.584 -0.013 0.000 1.175 21 A CA 1.311 53.342 52.037 -0.011 0.000 0.627 21 A CB -0.322 18.671 19.000 -0.012 0.000 0.815 21 A HN 0.295 nan 8.150 nan 0.000 0.443 22 E N 0.162 120.351 120.200 -0.018 0.000 2.077 22 E HA -0.145 4.203 4.350 -0.003 0.000 0.193 22 E C 1.968 178.558 176.600 -0.016 0.000 0.989 22 E CA 1.074 57.461 56.400 -0.021 0.000 0.800 22 E CB -0.432 29.250 29.700 -0.029 0.000 0.746 22 E HN 0.729 nan 8.360 nan 0.000 0.452 23 I N 0.925 121.486 120.570 -0.015 0.000 2.208 23 I HA -0.287 3.881 4.170 -0.003 0.000 0.245 23 I C 2.619 178.731 176.117 -0.008 0.000 1.097 23 I CA 1.003 62.296 61.300 -0.012 0.000 1.363 23 I CB -0.223 37.773 38.000 -0.008 0.000 1.051 23 I HN 0.013 nan 8.210 nan 0.000 0.413 24 R N 1.828 122.326 120.500 -0.004 0.000 2.073 24 R HA -0.151 4.187 4.340 -0.003 0.000 0.234 24 R C 2.033 178.340 176.300 0.012 0.000 1.134 24 R CA 1.736 57.837 56.100 0.001 0.000 0.952 24 R CB -0.445 29.855 30.300 0.001 0.000 0.850 24 R HN 0.247 nan 8.270 nan 0.000 0.433 25 K N -0.240 120.167 120.400 0.011 0.000 2.057 25 K HA -0.066 4.252 4.320 -0.003 0.000 0.206 25 K C 2.288 178.923 176.600 0.057 0.000 1.050 25 K CA 1.658 57.960 56.287 0.024 0.000 0.935 25 K CB -0.089 32.411 32.500 0.000 0.000 0.715 25 K HN 0.172 nan 8.250 nan 0.000 0.439 26 R N 0.299 120.823 120.500 0.039 0.000 2.115 26 R HA -0.029 4.309 4.340 -0.003 0.000 0.226 26 R C 2.251 178.595 176.300 0.074 0.000 1.100 26 R CA 0.693 56.837 56.100 0.075 0.000 0.980 26 R CB -0.158 30.153 30.300 0.018 0.000 0.875 26 R HN -0.027 nan 8.270 nan 0.000 0.445 27 V N 1.359 121.282 119.914 0.015 0.000 2.453 27 V HA -0.193 3.925 4.120 -0.003 0.000 0.247 27 V C 1.433 177.529 176.094 0.005 0.000 1.048 27 V CA 1.758 64.043 62.300 -0.025 0.000 1.049 27 V CB -0.342 31.462 31.823 -0.032 0.000 0.672 27 V HN 0.211 nan 8.190 nan 0.000 0.457 28 D N -0.229 120.196 120.400 0.042 0.000 2.117 28 D HA -0.182 4.456 4.640 -0.003 0.000 0.197 28 D C 1.858 178.214 176.300 0.094 0.000 0.987 28 D CA 1.226 55.261 54.000 0.058 0.000 0.829 28 D CB -0.305 40.533 40.800 0.062 0.000 0.961 28 D HN 0.446 nan 8.370 nan 0.000 0.460 29 F N 1.474 121.420 119.950 -0.006 0.000 2.095 29 F HA -0.140 4.386 4.527 -0.002 0.000 0.298 29 F C 2.020 177.850 175.800 0.049 0.000 1.104 29 F CA 1.173 59.179 58.000 0.011 0.000 1.232 29 F CB -0.555 38.426 39.000 -0.031 0.000 0.987 29 F HN -0.096 nan 8.300 nan 0.000 0.475 30 L N 0.122 121.133 121.223 -0.352 0.000 2.046 30 L HA -0.241 4.097 4.340 -0.003 0.000 0.208 30 L C 2.486 179.341 176.870 -0.025 0.000 1.077 30 L CA 1.754 56.354 54.840 -0.400 0.000 0.747 30 L CB -0.757 41.030 42.059 -0.453 0.000 0.896 30 L HN 0.116 nan 8.230 nan 0.000 0.432 31 K N -0.180 120.224 120.400 0.005 0.000 2.025 31 K HA -0.154 4.164 4.320 -0.003 0.000 0.207 31 K C 1.771 178.382 176.600 0.018 0.000 1.049 31 K CA 1.474 57.793 56.287 0.054 0.000 0.933 31 K CB -0.185 32.334 32.500 0.032 0.000 0.714 31 K HN 0.240 nan 8.250 nan 0.000 0.438 32 D N 0.071 120.473 120.400 0.003 0.000 2.117 32 D HA -0.183 4.455 4.640 -0.003 0.000 0.197 32 D C 1.818 178.114 176.300 -0.007 0.000 0.987 32 D CA 1.188 55.197 54.000 0.015 0.000 0.829 32 D CB -0.294 40.552 40.800 0.075 0.000 0.961 32 D HN 0.177 nan 8.370 nan 0.000 0.460 33 Y N 1.282 121.477 120.300 -0.176 0.000 2.133 33 Y HA -0.171 4.376 4.550 -0.005 0.000 0.287 33 Y C 2.365 178.214 175.900 -0.086 0.000 1.134 33 Y CA 1.124 59.131 58.100 -0.156 0.000 1.133 33 Y CB -0.472 37.779 38.460 -0.348 0.000 0.987 33 Y HN -0.188 nan 8.280 nan 0.000 0.502 34 V N 0.691 120.645 119.914 0.066 0.000 2.392 34 V HA -0.289 3.829 4.120 -0.003 0.000 0.249 34 V C 2.348 178.356 176.094 -0.143 0.000 1.059 34 V CA 2.462 64.726 62.300 -0.059 0.000 1.051 34 V CB -0.483 31.236 31.823 -0.174 0.000 0.658 34 V HN 0.420 nan 8.190 nan 0.000 0.455 35 K N 1.018 121.355 120.400 -0.104 0.000 2.057 35 K HA -0.221 4.097 4.320 -0.003 0.000 0.207 35 K C 2.162 178.686 176.600 -0.127 0.000 1.049 35 K CA 2.133 58.361 56.287 -0.098 0.000 0.931 35 K CB -0.530 31.934 32.500 -0.060 0.000 0.714 35 K HN 0.485 nan 8.250 nan 0.000 0.440 36 K N -0.465 119.829 120.400 -0.177 0.000 2.439 36 K HA -0.045 4.273 4.320 -0.003 0.000 0.197 36 K C 1.033 177.498 176.600 -0.226 0.000 1.041 36 K CA 1.473 57.642 56.287 -0.196 0.000 0.970 36 K CB 0.071 32.432 32.500 -0.232 0.000 0.773 36 K HN 0.443 nan 8.250 nan 0.000 0.479 37 T N -4.538 109.863 114.554 -0.254 0.000 3.001 37 T HA 0.180 4.528 4.350 -0.003 0.000 0.251 37 T C 1.249 175.871 174.700 -0.131 0.000 1.040 37 T CA 0.367 62.343 62.100 -0.205 0.000 0.985 37 T CB 0.471 69.205 68.868 -0.224 0.000 1.011 37 T HN 0.218 nan 8.240 nan 0.000 0.509 38 G N 1.691 110.417 108.800 -0.124 0.000 2.179 38 G HA2 -0.067 3.891 3.960 -0.003 0.000 0.257 38 G HA3 -0.067 3.891 3.960 -0.003 0.000 0.257 38 G C 0.351 175.189 174.900 -0.102 0.000 1.010 38 G CA 0.141 45.182 45.100 -0.098 0.000 0.736 38 G HN 1.198 nan 8.290 nan 0.000 0.513 39 A N -0.740 122.002 122.820 -0.129 0.000 2.313 39 A HA 0.714 5.032 4.320 -0.003 0.000 0.261 39 A C 1.162 178.642 177.584 -0.173 0.000 1.090 39 A CA 0.645 52.598 52.037 -0.140 0.000 0.807 39 A CB 0.412 19.317 19.000 -0.157 0.000 1.055 39 A HN 0.372 nan 8.150 nan 0.000 0.492 40 K N 0.199 120.503 120.400 -0.161 0.000 2.404 40 K HA 0.354 4.672 4.320 -0.003 0.000 0.194 40 K C 0.736 177.211 176.600 -0.207 0.000 1.023 40 K CA 0.623 56.820 56.287 -0.151 0.000 1.094 40 K CB 0.197 32.639 32.500 -0.096 0.000 0.841 40 K HN 1.021 nan 8.250 nan 0.000 0.523 41 G N 0.180 108.760 108.800 -0.365 0.000 2.334 41 G HA2 0.109 4.067 3.960 -0.003 0.000 0.249 41 G HA3 0.109 4.067 3.960 -0.003 0.000 0.249 41 G C -1.743 172.725 174.900 -0.720 0.000 1.327 41 G CA -1.047 43.734 45.100 -0.531 0.000 0.979 41 G HN 0.014 nan 8.290 nan 0.000 0.471 42 F N -1.047 118.960 119.950 0.095 0.000 2.620 42 F HA 0.848 5.373 4.527 -0.003 0.000 0.320 42 F C 0.064 176.001 175.800 0.227 0.000 1.069 42 F CA -0.997 57.072 58.000 0.116 0.000 0.953 42 F CB 2.249 41.281 39.000 0.053 0.000 1.322 42 F HN 0.556 nan 8.300 nan 0.000 0.479 43 V N 2.796 122.925 119.914 0.358 0.000 2.841 43 V HA 0.875 4.993 4.120 -0.003 0.000 0.310 43 V C -2.102 174.127 176.094 0.225 0.000 1.090 43 V CA -0.606 61.817 62.300 0.205 0.000 0.930 43 V CB 2.069 33.902 31.823 0.017 0.000 1.014 43 V HN 0.719 nan 8.190 nan 0.000 0.425 44 L N 5.194 126.545 121.223 0.213 0.000 2.505 44 L HA 0.903 5.241 4.340 -0.003 0.000 0.259 44 L C -0.033 176.895 176.870 0.097 0.000 0.952 44 L CA 0.429 55.380 54.840 0.185 0.000 0.840 44 L CB 2.087 44.339 42.059 0.321 0.000 1.358 44 L HN 0.830 nan 8.230 nan 0.000 0.409 45 G N 4.809 113.651 108.800 0.070 0.000 2.355 45 G HA2 0.514 4.472 3.960 -0.003 0.000 0.276 45 G HA3 0.514 4.472 3.960 -0.003 0.000 0.276 45 G C -0.615 174.333 174.900 0.079 0.000 1.198 45 G CA -0.338 44.795 45.100 0.054 0.000 0.876 45 G HN 0.421 nan 8.290 nan 0.000 0.478 46 I N 3.205 123.818 120.570 0.072 0.000 2.330 46 I HA 0.131 4.299 4.170 -0.003 0.000 0.286 46 I C 1.369 177.532 176.117 0.077 0.000 1.025 46 I CA -0.564 60.788 61.300 0.087 0.000 1.197 46 I CB 1.029 39.079 38.000 0.084 0.000 1.358 46 I HN 0.599 nan 8.210 nan 0.000 0.467 47 S N 3.493 119.242 115.700 0.082 0.000 2.486 47 S HA 0.165 4.633 4.470 -0.003 0.000 0.220 47 S C 1.393 176.036 174.600 0.071 0.000 1.011 47 S CA 0.533 58.779 58.200 0.076 0.000 0.921 47 S CB 0.467 63.715 63.200 0.080 0.000 0.785 47 S HN 0.974 nan 8.310 nan 0.000 0.517 48 G N 0.259 109.102 108.800 0.073 0.000 2.195 48 G HA2 -0.046 3.912 3.960 -0.003 0.000 0.224 48 G HA3 -0.046 3.912 3.960 -0.003 0.000 0.224 48 G C 0.363 175.295 174.900 0.053 0.000 0.990 48 G CA -0.224 44.913 45.100 0.061 0.000 0.639 48 G HN 1.057 nan 8.290 nan 0.000 0.514 49 G N -0.766 108.072 108.800 0.063 0.000 2.477 49 G HA2 0.520 4.478 3.960 -0.003 0.000 0.304 49 G HA3 0.520 4.478 3.960 -0.003 0.000 0.304 49 G C 0.722 175.653 174.900 0.052 0.000 1.175 49 G CA 0.790 45.924 45.100 0.057 0.000 0.907 49 G HN 0.398 nan 8.290 nan 0.000 0.509 50 Q N -0.303 119.515 119.800 0.030 0.000 2.062 50 Q HA -0.224 4.114 4.340 -0.003 0.000 0.209 50 Q C 1.674 177.686 176.000 0.020 0.000 0.996 50 Q CA 2.437 58.247 55.803 0.013 0.000 0.859 50 Q CB -0.104 28.616 28.738 -0.030 0.000 0.920 50 Q HN 0.646 nan 8.270 nan 0.000 0.415 51 D N -0.060 120.357 120.400 0.030 0.000 2.092 51 D HA -0.149 4.489 4.640 -0.003 0.000 0.193 51 D C 2.124 178.465 176.300 0.069 0.000 0.994 51 D CA 1.917 55.948 54.000 0.052 0.000 0.828 51 D CB -0.472 40.408 40.800 0.133 0.000 0.963 51 D HN 0.420 nan 8.370 nan 0.000 0.450 52 S N -0.412 115.338 115.700 0.084 0.000 2.428 52 S HA -0.071 4.397 4.470 -0.003 0.000 0.230 52 S C 1.999 176.672 174.600 0.121 0.000 1.014 52 S CA 1.065 59.323 58.200 0.096 0.000 0.957 52 S CB -0.516 62.745 63.200 0.101 0.000 0.784 52 S HN 0.112 nan 8.310 nan 0.000 0.499 53 T N 2.792 117.422 114.554 0.127 0.000 2.777 53 T HA 0.051 4.399 4.350 -0.003 0.000 0.266 53 T C 1.650 176.493 174.700 0.239 0.000 1.040 53 T CA 1.349 63.567 62.100 0.195 0.000 1.141 53 T CB -0.480 68.480 68.868 0.153 0.000 0.868 53 T HN 0.314 nan 8.240 nan 0.000 0.444 54 L N 1.511 122.823 121.223 0.149 0.000 2.023 54 L HA 0.239 4.577 4.340 -0.003 0.000 0.205 54 L C 2.596 179.499 176.870 0.055 0.000 1.073 54 L CA 1.896 56.812 54.840 0.127 0.000 0.745 54 L CB -1.200 40.885 42.059 0.044 0.000 0.900 54 L HN 0.194 nan 8.230 nan 0.000 0.435 55 A N -0.437 122.394 122.820 0.019 0.000 1.933 55 A HA -0.049 4.269 4.320 -0.003 0.000 0.218 55 A C 2.309 179.822 177.584 -0.119 0.000 1.175 55 A CA 1.494 53.499 52.037 -0.053 0.000 0.628 55 A CB -1.572 17.408 19.000 -0.033 0.000 0.814 55 A HN 0.552 nan 8.150 nan 0.000 0.444 56 G N -0.462 108.334 108.800 -0.006 0.000 2.421 56 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.216 56 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.216 56 G C 1.707 176.533 174.900 -0.122 0.000 1.171 56 G CA 1.220 46.336 45.100 0.026 0.000 0.775 56 G HN 0.509 nan 8.290 nan 0.000 0.543 57 R N 0.438 120.905 120.500 -0.056 0.000 2.092 57 R HA 0.137 4.475 4.340 -0.003 0.000 0.231 57 R C 2.535 178.716 176.300 -0.197 0.000 1.119 57 R CA 0.953 56.952 56.100 -0.168 0.000 0.970 57 R CB -0.712 29.477 30.300 -0.186 0.000 0.864 57 R HN 0.414 nan 8.270 nan 0.000 0.440 58 L N -0.411 120.704 121.223 -0.180 0.000 2.093 58 L HA -0.047 4.291 4.340 -0.003 0.000 0.208 58 L C 2.432 179.106 176.870 -0.327 0.000 1.085 58 L CA 1.286 56.007 54.840 -0.199 0.000 0.755 58 L CB -0.663 41.300 42.059 -0.160 0.000 0.904 58 L HN 0.285 nan 8.230 nan 0.000 0.435 59 A N -0.351 122.147 122.820 -0.537 0.000 1.930 59 A HA -0.251 4.067 4.320 -0.003 0.000 0.217 59 A C 2.228 179.479 177.584 -0.555 0.000 1.175 59 A CA 1.654 53.216 52.037 -0.791 0.000 0.627 59 A CB -0.432 17.755 19.000 -1.354 0.000 0.815 59 A HN 0.369 nan 8.150 nan 0.000 0.443 60 Q N 0.093 119.600 119.800 -0.489 0.000 2.079 60 Q HA -0.036 4.302 4.340 -0.003 0.000 0.200 60 Q C 1.815 177.768 176.000 -0.078 0.000 0.974 60 Q CA 1.635 57.366 55.803 -0.121 0.000 0.840 60 Q CB -0.540 28.205 28.738 0.010 0.000 0.898 60 Q HN 0.648 nan 8.270 nan 0.000 0.430 61 L N -0.324 120.826 121.223 -0.122 0.000 2.083 61 L HA -0.118 4.220 4.340 -0.003 0.000 0.209 61 L C 2.366 179.207 176.870 -0.050 0.000 1.083 61 L CA 0.982 55.776 54.840 -0.077 0.000 0.752 61 L CB -0.739 41.269 42.059 -0.085 0.000 0.899 61 L HN 0.287 nan 8.230 nan 0.000 0.433 62 A N 0.207 122.985 122.820 -0.071 0.000 1.877 62 A HA -0.172 4.146 4.320 -0.003 0.000 0.216 62 A C 2.338 179.962 177.584 0.067 0.000 1.186 62 A CA 2.003 54.036 52.037 -0.007 0.000 0.620 62 A CB -0.921 18.057 19.000 -0.037 0.000 0.822 62 A HN 0.318 nan 8.150 nan 0.000 0.443 63 V N -2.070 117.902 119.914 0.097 0.000 2.548 63 V HA -0.177 3.941 4.120 -0.003 0.000 0.249 63 V C 1.841 177.965 176.094 0.049 0.000 1.055 63 V CA 2.182 64.541 62.300 0.098 0.000 1.065 63 V CB -0.983 30.925 31.823 0.142 0.000 0.681 63 V HN 0.600 nan 8.190 nan 0.000 0.462 64 E N 0.532 120.752 120.200 0.034 0.000 2.072 64 E HA -0.201 4.147 4.350 -0.003 0.000 0.191 64 E C 2.270 178.876 176.600 0.011 0.000 0.985 64 E CA 1.633 58.044 56.400 0.018 0.000 0.801 64 E CB -0.159 29.545 29.700 0.007 0.000 0.750 64 E HN 0.745 nan 8.360 nan 0.000 0.452 65 E N 0.624 120.830 120.200 0.009 0.000 2.072 65 E HA -0.151 4.197 4.350 -0.003 0.000 0.191 65 E C 2.150 178.755 176.600 0.008 0.000 0.985 65 E CA 0.641 57.045 56.400 0.006 0.000 0.801 65 E CB -0.026 29.676 29.700 0.004 0.000 0.750 65 E HN 0.244 nan 8.360 nan 0.000 0.452 66 I N 0.803 121.382 120.570 0.014 0.000 2.208 66 I HA -0.306 3.862 4.170 -0.003 0.000 0.245 66 I C 2.501 178.617 176.117 -0.002 0.000 1.097 66 I CA 1.185 62.488 61.300 0.005 0.000 1.363 66 I CB -0.208 37.795 38.000 0.004 0.000 1.051 66 I HN 0.049 nan 8.210 nan 0.000 0.413 67 R N 0.309 120.811 120.500 0.002 0.000 2.075 67 R HA -0.173 4.165 4.340 -0.003 0.000 0.232 67 R C 2.055 178.354 176.300 -0.002 0.000 1.126 67 R CA 1.665 57.765 56.100 -0.001 0.000 0.963 67 R CB -0.572 29.730 30.300 0.004 0.000 0.858 67 R HN 0.328 nan 8.270 nan 0.000 0.435 68 N N 1.240 119.941 118.700 0.000 0.000 2.381 68 N HA -0.150 4.588 4.740 -0.003 0.000 0.182 68 N C 0.869 176.378 175.510 -0.002 0.000 1.025 68 N CA 1.085 54.135 53.050 -0.001 0.000 0.888 68 N CB 0.161 38.648 38.487 0.000 0.000 0.965 68 N HN 0.244 nan 8.380 nan 0.000 0.438 69 E N -1.415 118.784 120.200 -0.003 0.000 2.489 69 E HA 0.168 4.516 4.350 -0.003 0.000 0.193 69 E C 0.678 177.274 176.600 -0.007 0.000 1.057 69 E CA 0.329 56.726 56.400 -0.004 0.000 0.866 69 E CB 0.063 29.761 29.700 -0.004 0.000 0.916 69 E HN 0.458 nan 8.360 nan 0.000 0.500 70 G N 0.557 109.352 108.800 -0.008 0.000 2.157 70 G HA2 -0.222 3.736 3.960 -0.003 0.000 0.239 70 G HA3 -0.222 3.736 3.960 -0.003 0.000 0.239 70 G C 0.486 175.378 174.900 -0.014 0.000 0.982 70 G CA -0.253 44.841 45.100 -0.010 0.000 0.650 70 G HN 0.484 nan 8.290 nan 0.000 0.527 71 G N -0.804 107.987 108.800 -0.016 0.000 2.531 71 G HA2 0.531 4.489 3.960 -0.003 0.000 0.281 71 G HA3 0.531 4.489 3.960 -0.003 0.000 0.281 71 G C -0.362 174.523 174.900 -0.025 0.000 1.382 71 G CA -0.084 45.002 45.100 -0.023 0.000 1.045 71 G HN 0.426 nan 8.290 nan 0.000 0.533 72 N N -0.479 118.200 118.700 -0.035 0.000 2.410 72 N HA 0.580 5.318 4.740 -0.003 0.000 0.287 72 N C -1.066 174.412 175.510 -0.052 0.000 1.044 72 N CA -0.181 52.847 53.050 -0.036 0.000 0.881 72 N CB 1.893 40.358 38.487 -0.037 0.000 1.405 72 N HN 0.788 nan 8.380 nan 0.000 0.490 73 A N 1.912 124.708 122.820 -0.040 0.000 2.605 73 A HA 0.738 5.056 4.320 -0.003 0.000 0.294 73 A C -1.212 176.366 177.584 -0.009 0.000 1.062 73 A CA -0.492 51.512 52.037 -0.054 0.000 0.682 73 A CB 1.404 20.366 19.000 -0.062 0.000 1.278 73 A HN 0.448 nan 8.150 nan 0.000 0.410 74 T N 0.576 115.131 114.554 0.001 0.000 2.894 74 T HA 0.652 5.000 4.350 -0.003 0.000 0.309 74 T C -1.668 173.138 174.700 0.177 0.000 1.208 74 T CA -0.283 61.856 62.100 0.066 0.000 1.016 74 T CB 1.384 70.264 68.868 0.021 0.000 1.192 74 T HN 1.104 nan 8.240 nan 0.000 0.491 75 F N 2.659 122.628 119.950 0.033 0.000 2.507 75 F HA 0.709 5.236 4.527 0.001 0.000 0.328 75 F C -1.525 174.296 175.800 0.036 0.000 1.136 75 F CA -1.813 56.230 58.000 0.071 0.000 0.930 75 F CB 0.648 39.707 39.000 0.098 0.000 1.166 75 F HN 0.451 nan 8.300 nan 0.000 0.436 76 I N 6.268 126.583 120.570 -0.425 0.000 2.330 76 I HA 0.494 4.662 4.170 -0.003 0.000 0.289 76 I C -0.103 175.545 176.117 -0.782 0.000 1.001 76 I CA -0.842 60.157 61.300 -0.502 0.000 1.193 76 I CB 1.384 39.264 38.000 -0.199 0.000 1.345 76 I HN 0.777 nan 8.210 nan 0.000 0.461 77 A N 6.547 128.904 122.820 -0.772 0.000 2.328 77 A HA 0.584 4.902 4.320 -0.003 0.000 0.284 77 A C -0.582 176.874 177.584 -0.213 0.000 1.160 77 A CA -0.398 51.336 52.037 -0.506 0.000 0.818 77 A CB 1.199 19.987 19.000 -0.354 0.000 1.087 77 A HN 0.519 nan 8.150 nan 0.000 0.504 78 V N 4.823 124.673 119.914 -0.106 0.000 2.487 78 V HA 0.504 4.622 4.120 -0.003 0.000 0.298 78 V C -0.560 175.543 176.094 0.015 0.000 1.028 78 V CA -0.953 61.325 62.300 -0.037 0.000 0.860 78 V CB 1.508 33.309 31.823 -0.037 0.000 0.991 78 V HN 0.932 nan 8.190 nan 0.000 0.427 79 R N 6.248 126.772 120.500 0.040 0.000 2.340 79 R HA 0.461 4.799 4.340 -0.003 0.000 0.300 79 R C -0.690 175.673 176.300 0.104 0.000 1.069 79 R CA -0.203 55.935 56.100 0.063 0.000 0.984 79 R CB 1.012 31.345 30.300 0.055 0.000 1.003 79 R HN 0.735 nan 8.270 nan 0.000 0.459 80 L N 5.219 126.507 121.223 0.107 0.000 2.839 80 L HA 0.281 4.619 4.340 -0.003 0.000 0.259 80 L C -2.007 174.951 176.870 0.147 0.000 1.369 80 L CA -1.507 53.422 54.840 0.148 0.000 0.845 80 L CB 1.313 43.440 42.059 0.112 0.000 1.181 80 L HN 0.257 nan 8.230 nan 0.000 0.529 81 P HA -0.028 nan 4.420 nan 0.000 0.274 81 P C -1.269 176.126 177.300 0.158 0.000 1.231 81 P CA -0.169 63.005 63.100 0.124 0.000 0.790 81 P CB 1.048 32.793 31.700 0.075 0.000 0.951 82 Y N 3.265 123.597 120.300 0.053 0.000 2.434 82 Y HA 0.227 4.775 4.550 -0.003 0.000 0.341 82 Y C 1.172 177.092 175.900 0.034 0.000 0.965 82 Y CA 0.101 58.230 58.100 0.048 0.000 1.205 82 Y CB 0.138 38.623 38.460 0.042 0.000 1.121 82 Y HN 0.600 nan 8.280 nan 0.000 0.507 83 K N 1.766 121.937 120.400 -0.382 0.000 3.004 83 K HA -0.219 4.099 4.320 -0.003 0.000 0.165 83 K C -1.078 175.455 176.600 -0.112 0.000 0.948 83 K CA 1.462 57.566 56.287 -0.306 0.000 0.428 83 K CB -1.584 30.680 32.500 -0.394 0.000 0.735 83 K HN 0.346 nan 8.250 nan 0.000 0.723 84 V N 1.997 121.877 119.914 -0.057 0.000 2.409 84 V HA 0.213 4.331 4.120 -0.003 0.000 0.291 84 V C -0.230 175.884 176.094 0.033 0.000 1.020 84 V CA -0.426 61.869 62.300 -0.009 0.000 0.848 84 V CB 1.347 33.164 31.823 -0.010 0.000 0.990 84 V HN 0.367 nan 8.190 nan 0.000 0.430 85 Q N 3.801 123.627 119.800 0.043 0.000 2.288 85 Q HA 0.233 4.571 4.340 -0.003 0.000 0.258 85 Q C 0.786 176.815 176.000 0.049 0.000 0.957 85 Q CA -0.690 55.150 55.803 0.062 0.000 0.919 85 Q CB 1.005 29.782 28.738 0.065 0.000 1.185 85 Q HN 0.554 nan 8.270 nan 0.000 0.408 86 K N 2.144 122.577 120.400 0.054 0.000 2.032 86 K HA -0.153 4.165 4.320 -0.003 0.000 0.209 86 K C 0.645 177.268 176.600 0.037 0.000 1.048 86 K CA 1.464 57.777 56.287 0.044 0.000 0.927 86 K CB -0.149 32.380 32.500 0.047 0.000 0.712 86 K HN 0.706 nan 8.250 nan 0.000 0.441 87 D N 0.479 120.904 120.400 0.041 0.000 2.706 87 D HA -0.004 4.634 4.640 -0.003 0.000 0.236 87 D C 1.122 177.443 176.300 0.035 0.000 1.231 87 D CA -0.116 53.905 54.000 0.035 0.000 0.828 87 D CB 0.482 41.304 40.800 0.037 0.000 1.015 87 D HN 0.045 nan 8.370 nan 0.000 0.484 88 E N 1.822 122.042 120.200 0.034 0.000 2.171 88 E HA -0.272 4.076 4.350 -0.003 0.000 0.197 88 E C 1.330 177.947 176.600 0.028 0.000 0.997 88 E CA 1.874 58.294 56.400 0.033 0.000 0.810 88 E CB -0.108 29.608 29.700 0.027 0.000 0.738 88 E HN 0.428 nan 8.360 nan 0.000 0.467 89 D N 0.205 120.619 120.400 0.023 0.000 2.123 89 D HA -0.219 4.419 4.640 -0.003 0.000 0.196 89 D C 1.214 177.525 176.300 0.019 0.000 0.992 89 D CA 1.449 55.460 54.000 0.018 0.000 0.833 89 D CB -0.705 40.102 40.800 0.013 0.000 0.954 89 D HN 0.232 nan 8.370 nan 0.000 0.455 90 D N 0.959 121.370 120.400 0.019 0.000 2.144 90 D HA -0.045 4.593 4.640 -0.003 0.000 0.199 90 D C 2.160 178.479 176.300 0.031 0.000 0.984 90 D CA 1.618 55.627 54.000 0.017 0.000 0.834 90 D CB -0.311 40.497 40.800 0.014 0.000 0.955 90 D HN 0.368 nan 8.370 nan 0.000 0.465 91 A N 0.911 123.755 122.820 0.039 0.000 1.930 91 A HA -0.183 4.135 4.320 -0.003 0.000 0.217 91 A C 2.118 179.732 177.584 0.052 0.000 1.175 91 A CA 1.129 53.197 52.037 0.051 0.000 0.627 91 A CB -0.286 18.744 19.000 0.050 0.000 0.815 91 A HN 0.056 nan 8.150 nan 0.000 0.443 92 Q N -0.882 118.942 119.800 0.041 0.000 2.119 92 Q HA -0.124 4.214 4.340 -0.003 0.000 0.201 92 Q C 2.075 178.104 176.000 0.050 0.000 0.972 92 Q CA 1.261 57.087 55.803 0.039 0.000 0.847 92 Q CB -0.650 28.105 28.738 0.029 0.000 0.903 92 Q HN 0.586 nan 8.270 nan 0.000 0.433 93 L N 0.697 121.947 121.223 0.044 0.000 2.046 93 L HA -0.082 4.256 4.340 -0.003 0.000 0.208 93 L C 2.098 179.023 176.870 0.093 0.000 1.077 93 L CA 2.002 56.872 54.840 0.050 0.000 0.747 93 L CB -0.863 41.207 42.059 0.018 0.000 0.896 93 L HN 0.126 nan 8.230 nan 0.000 0.432 94 A N -0.512 122.365 122.820 0.096 0.000 1.877 94 A HA -0.186 4.132 4.320 -0.003 0.000 0.216 94 A C 2.270 179.970 177.584 0.192 0.000 1.186 94 A CA 2.010 54.142 52.037 0.160 0.000 0.620 94 A CB -0.942 18.134 19.000 0.128 0.000 0.822 94 A HN 0.486 nan 8.150 nan 0.000 0.443 95 L N -0.789 120.507 121.223 0.121 0.000 2.079 95 L HA -0.270 4.067 4.340 -0.003 0.000 0.210 95 L C 2.829 179.753 176.870 0.090 0.000 1.081 95 L CA 1.614 56.509 54.840 0.091 0.000 0.752 95 L CB -0.576 41.514 42.059 0.051 0.000 0.896 95 L HN 0.513 nan 8.230 nan 0.000 0.433 96 Q N -1.197 118.665 119.800 0.103 0.000 2.291 96 Q HA -0.202 4.136 4.340 -0.003 0.000 0.205 96 Q C 1.974 178.058 176.000 0.140 0.000 0.970 96 Q CA 1.362 57.222 55.803 0.096 0.000 0.876 96 Q CB -0.058 28.730 28.738 0.084 0.000 0.935 96 Q HN 0.462 nan 8.270 nan 0.000 0.455 97 F N 0.534 120.506 119.950 0.036 0.000 2.219 97 F HA 0.020 4.546 4.527 -0.002 0.000 0.294 97 F C 1.690 177.522 175.800 0.053 0.000 1.086 97 F CA 0.684 58.709 58.000 0.040 0.000 1.330 97 F CB -0.052 38.972 39.000 0.040 0.000 1.047 97 F HN -0.107 nan 8.300 nan 0.000 0.495 98 I N 0.208 120.705 120.570 -0.122 0.000 2.226 98 I HA -0.265 3.903 4.170 -0.003 0.000 0.245 98 I C 0.702 176.750 176.117 -0.115 0.000 1.100 98 I CA 1.101 62.289 61.300 -0.186 0.000 1.374 98 I CB -0.560 37.491 38.000 0.085 0.000 1.057 98 I HN 0.161 nan 8.210 nan 0.000 0.413 99 Q N 0.126 119.905 119.800 -0.035 0.000 2.452 99 Q HA -0.171 4.167 4.340 -0.003 0.000 0.318 99 Q C 0.082 176.100 176.000 0.030 0.000 1.386 99 Q CA 0.690 56.484 55.803 -0.013 0.000 0.872 99 Q CB -1.669 27.042 28.738 -0.044 0.000 1.151 99 Q HN 0.573 nan 8.270 nan 0.000 0.417 100 A N 0.298 123.152 122.820 0.057 0.000 2.466 100 A HA 0.122 4.440 4.320 -0.003 0.000 0.238 100 A C 1.238 178.835 177.584 0.020 0.000 1.074 100 A CA 0.239 52.329 52.037 0.089 0.000 0.774 100 A CB 0.392 19.302 19.000 -0.149 0.000 1.015 100 A HN 0.275 nan 8.150 nan 0.000 0.498 101 D N 0.195 120.627 120.400 0.054 0.000 2.123 101 D HA -0.094 4.544 4.640 -0.003 0.000 0.196 101 D C 0.484 176.765 176.300 -0.032 0.000 0.992 101 D CA 1.666 55.680 54.000 0.022 0.000 0.833 101 D CB 0.138 40.968 40.800 0.050 0.000 0.954 101 D HN 0.718 nan 8.370 nan 0.000 0.455 102 Q N -0.988 118.756 119.800 -0.094 0.000 2.456 102 Q HA 0.528 4.866 4.340 -0.003 0.000 0.284 102 Q C -1.015 174.887 176.000 -0.164 0.000 1.061 102 Q CA -0.745 54.997 55.803 -0.102 0.000 0.799 102 Q CB 2.885 31.571 28.738 -0.086 0.000 1.445 102 Q HN 0.011 nan 8.270 nan 0.000 0.411 103 S N -0.570 115.063 115.700 -0.111 0.000 2.536 103 S HA 0.845 5.313 4.470 -0.003 0.000 0.271 103 S C -0.775 173.791 174.600 -0.057 0.000 1.134 103 S CA -0.699 57.435 58.200 -0.110 0.000 0.897 103 S CB 1.528 64.678 63.200 -0.084 0.000 1.094 103 S HN 0.702 nan 8.310 nan 0.000 0.473 104 V N -1.268 118.622 119.914 -0.040 0.000 3.130 104 V HA 1.044 5.162 4.120 -0.003 0.000 0.310 104 V C -0.346 175.771 176.094 0.037 0.000 1.158 104 V CA -0.904 61.399 62.300 0.006 0.000 1.029 104 V CB 1.219 33.056 31.823 0.023 0.000 1.057 104 V HN 1.653 nan 8.190 nan 0.000 0.436 105 A N 2.234 125.090 122.820 0.061 0.000 2.318 105 A HA 0.895 5.213 4.320 -0.003 0.000 0.317 105 A C -1.380 176.289 177.584 0.141 0.000 1.159 105 A CA -0.380 51.706 52.037 0.081 0.000 0.799 105 A CB 1.148 20.170 19.000 0.036 0.000 1.194 105 A HN 1.438 nan 8.150 nan 0.000 0.479 106 F N 2.725 122.676 119.950 0.002 0.000 2.577 106 F HA 0.359 4.881 4.527 -0.009 0.000 0.344 106 F C -0.512 175.297 175.800 0.015 0.000 1.145 106 F CA -0.812 57.192 58.000 0.008 0.000 0.996 106 F CB 1.360 40.367 39.000 0.012 0.000 1.248 106 F HN 0.590 nan 8.300 nan 0.000 0.447 107 D N 5.925 126.235 120.400 -0.150 0.000 2.371 107 D HA 0.094 4.732 4.640 -0.003 0.000 0.256 107 D C 1.175 177.458 176.300 -0.027 0.000 1.193 107 D CA 0.062 54.017 54.000 -0.074 0.000 0.881 107 D CB 0.740 41.446 40.800 -0.157 0.000 1.143 107 D HN 0.644 nan 8.370 nan 0.000 0.473 108 I N 1.306 121.993 120.570 0.195 0.000 3.793 108 I HA 0.201 4.369 4.170 -0.003 0.000 0.315 108 I C 1.709 177.960 176.117 0.222 0.000 1.275 108 I CA -0.216 61.266 61.300 0.303 0.000 1.214 108 I CB 0.130 38.328 38.000 0.330 0.000 1.018 108 I HN 0.264 nan 8.210 nan 0.000 0.439 109 A N 2.411 125.265 122.820 0.057 0.000 1.908 109 A HA -0.242 4.076 4.320 -0.003 0.000 0.218 109 A C 2.626 180.238 177.584 0.046 0.000 1.181 109 A CA 2.544 54.538 52.037 -0.071 0.000 0.627 109 A CB -1.034 17.653 19.000 -0.522 0.000 0.818 109 A HN 0.672 nan 8.150 nan 0.000 0.445 110 S N -1.020 114.681 115.700 0.002 0.000 2.382 110 S HA -0.151 4.317 4.470 -0.003 0.000 0.228 110 S C 1.839 176.497 174.600 0.097 0.000 1.027 110 S CA 2.003 60.220 58.200 0.027 0.000 0.991 110 S CB -1.116 62.073 63.200 -0.018 0.000 0.823 110 S HN 0.509 nan 8.310 nan 0.000 0.469 111 T N 2.123 116.759 114.554 0.137 0.000 2.770 111 T HA 0.053 4.401 4.350 -0.003 0.000 0.263 111 T C 1.955 176.779 174.700 0.208 0.000 1.039 111 T CA 1.276 63.480 62.100 0.174 0.000 1.142 111 T CB -0.598 68.392 68.868 0.204 0.000 0.868 111 T HN 0.272 nan 8.240 nan 0.000 0.435 112 V N 2.386 122.437 119.914 0.229 0.000 2.295 112 V HA -0.179 3.939 4.120 -0.003 0.000 0.246 112 V C 2.319 178.582 176.094 0.282 0.000 1.049 112 V CA 1.802 64.250 62.300 0.247 0.000 1.024 112 V CB -0.572 31.417 31.823 0.276 0.000 0.648 112 V HN 0.430 nan 8.190 nan 0.000 0.447 113 D N 0.227 120.784 120.400 0.263 0.000 2.178 113 D HA -0.072 4.566 4.640 -0.003 0.000 0.202 113 D C 2.218 178.614 176.300 0.160 0.000 0.974 113 D CA 1.465 55.589 54.000 0.206 0.000 0.841 113 D CB -0.301 40.595 40.800 0.161 0.000 0.953 113 D HN 0.442 nan 8.370 nan 0.000 0.478 114 A N 0.596 123.510 122.820 0.158 0.000 1.877 114 A HA -0.183 4.135 4.320 -0.003 0.000 0.216 114 A C 2.104 179.772 177.584 0.140 0.000 1.186 114 A CA 1.046 53.159 52.037 0.126 0.000 0.620 114 A CB -1.005 18.071 19.000 0.125 0.000 0.822 114 A HN 0.248 nan 8.150 nan 0.000 0.443 115 F N 1.388 121.388 119.950 0.084 0.000 2.075 115 F HA -0.162 4.363 4.527 -0.004 0.000 0.297 115 F C 2.593 178.462 175.800 0.114 0.000 1.113 115 F CA 2.016 60.071 58.000 0.092 0.000 1.218 115 F CB -0.416 38.630 39.000 0.077 0.000 0.984 115 F HN 0.202 nan 8.300 nan 0.000 0.472 116 S N 0.770 116.574 115.700 0.174 0.000 2.370 116 S HA -0.215 4.253 4.470 -0.003 0.000 0.226 116 S C 1.704 176.318 174.600 0.024 0.000 1.033 116 S CA 1.436 59.690 58.200 0.089 0.000 1.011 116 S CB -0.562 62.726 63.200 0.147 0.000 0.852 116 S HN 0.461 nan 8.310 nan 0.000 0.457 117 N N 1.100 119.817 118.700 0.029 0.000 2.188 117 N HA -0.093 4.645 4.740 -0.003 0.000 0.184 117 N C 1.867 177.357 175.510 -0.033 0.000 1.018 117 N CA 0.949 54.007 53.050 0.014 0.000 0.858 117 N CB -0.450 38.053 38.487 0.026 0.000 0.989 117 N HN 0.380 nan 8.380 nan 0.000 0.426 118 Q N -0.066 119.683 119.800 -0.086 0.000 2.083 118 Q HA -0.078 4.260 4.340 -0.003 0.000 0.198 118 Q C 1.897 177.783 176.000 -0.191 0.000 0.969 118 Q CA 1.150 56.873 55.803 -0.133 0.000 0.838 118 Q CB -0.450 28.195 28.738 -0.155 0.000 0.900 118 Q HN 0.452 nan 8.270 nan 0.000 0.436 119 Y N 1.014 121.081 120.300 -0.389 0.000 2.114 119 Y HA -0.221 4.327 4.550 -0.004 0.000 0.284 119 Y C 1.833 177.636 175.900 -0.163 0.000 1.143 119 Y CA 2.322 60.217 58.100 -0.343 0.000 1.135 119 Y CB 0.020 38.225 38.460 -0.425 0.000 0.980 119 Y HN 0.240 nan 8.280 nan 0.000 0.499 120 E N -0.130 120.120 120.200 0.084 0.000 2.085 120 E HA -0.276 4.072 4.350 -0.003 0.000 0.194 120 E C 2.055 178.625 176.600 -0.050 0.000 0.994 120 E CA 1.284 57.717 56.400 0.055 0.000 0.801 120 E CB -0.441 29.300 29.700 0.070 0.000 0.743 120 E HN 0.636 nan 8.360 nan 0.000 0.453 121 N N 0.699 119.359 118.700 -0.067 0.000 2.043 121 N HA -0.170 4.568 4.740 -0.003 0.000 0.193 121 N C 1.907 177.350 175.510 -0.110 0.000 1.037 121 N CA 0.868 53.873 53.050 -0.074 0.000 0.851 121 N CB 0.048 38.497 38.487 -0.064 0.000 1.027 121 N HN 0.087 nan 8.380 nan 0.000 0.422 122 L N 0.009 121.128 121.223 -0.172 0.000 2.209 122 L HA 0.000 4.338 4.340 -0.003 0.000 0.207 122 L C 1.108 177.837 176.870 -0.236 0.000 1.094 122 L CA 0.376 55.102 54.840 -0.191 0.000 0.790 122 L CB 0.059 41.998 42.059 -0.201 0.000 0.932 122 L HN 0.191 nan 8.230 nan 0.000 0.447 123 L N -1.134 119.875 121.223 -0.355 0.000 2.700 123 L HA 0.134 4.472 4.340 -0.003 0.000 0.234 123 L C 0.056 176.823 176.870 -0.172 0.000 1.156 123 L CA 0.167 54.808 54.840 -0.331 0.000 0.946 123 L CB -0.298 41.387 42.059 -0.622 0.000 1.216 123 L HN 0.062 nan 8.230 nan 0.000 0.493 124 D N 1.678 122.005 120.400 -0.122 0.000 2.702 124 D HA -0.240 4.398 4.640 -0.003 0.000 0.233 124 D C 0.389 176.681 176.300 -0.014 0.000 1.164 124 D CA 1.213 55.181 54.000 -0.054 0.000 0.638 124 D CB -0.584 40.189 40.800 -0.045 0.000 1.041 124 D HN 0.764 nan 8.370 nan 0.000 0.422 125 E N -2.244 117.966 120.200 0.018 0.000 2.375 125 E HA 0.489 4.837 4.350 -0.003 0.000 0.280 125 E C -1.403 175.299 176.600 0.170 0.000 0.972 125 E CA -0.917 55.536 56.400 0.088 0.000 0.782 125 E CB 1.638 31.407 29.700 0.115 0.000 1.229 125 E HN -0.094 nan 8.360 nan 0.000 0.439 126 S N 2.387 118.165 115.700 0.131 0.000 2.585 126 S HA 0.419 4.887 4.470 -0.003 0.000 0.277 126 S C 0.066 174.723 174.600 0.095 0.000 1.241 126 S CA -0.718 57.556 58.200 0.124 0.000 1.041 126 S CB 0.399 63.642 63.200 0.072 0.000 0.987 126 S HN 0.467 nan 8.310 nan 0.000 0.512 127 L N 4.108 125.345 121.223 0.022 0.000 2.453 127 L HA 0.195 4.533 4.340 -0.003 0.000 0.272 127 L C 1.260 178.116 176.870 -0.023 0.000 1.182 127 L CA -0.488 54.294 54.840 -0.097 0.000 0.858 127 L CB 0.435 42.397 42.059 -0.162 0.000 1.120 127 L HN 0.798 nan 8.230 nan 0.000 0.474 128 T N -2.022 112.528 114.554 -0.007 0.000 2.802 128 T HA -0.045 4.303 4.350 -0.003 0.000 0.305 128 T C 0.848 175.567 174.700 0.032 0.000 1.053 128 T CA -0.583 61.538 62.100 0.036 0.000 1.058 128 T CB 0.946 69.859 68.868 0.075 0.000 0.988 128 T HN 0.640 nan 8.240 nan 0.000 0.539 129 D N -0.173 120.259 120.400 0.052 0.000 2.149 129 D HA -0.121 4.517 4.640 -0.003 0.000 0.198 129 D C 1.403 177.732 176.300 0.048 0.000 0.990 129 D CA 0.890 54.912 54.000 0.037 0.000 0.839 129 D CB -0.368 40.464 40.800 0.053 0.000 0.948 129 D HN 0.594 nan 8.370 nan 0.000 0.460 130 F N 1.048 120.975 119.950 -0.038 0.000 2.146 130 F HA -0.097 4.428 4.527 -0.002 0.000 0.298 130 F C 1.980 177.746 175.800 -0.057 0.000 1.096 130 F CA 1.210 59.184 58.000 -0.043 0.000 1.275 130 F CB -0.329 38.655 39.000 -0.028 0.000 1.008 130 F HN -0.070 nan 8.300 nan 0.000 0.480 131 N N 0.658 119.302 118.700 -0.094 0.000 2.270 131 N HA -0.169 4.569 4.740 -0.003 0.000 0.181 131 N C 1.902 177.278 175.510 -0.222 0.000 1.016 131 N CA 1.052 53.983 53.050 -0.199 0.000 0.870 131 N CB -0.440 38.001 38.487 -0.076 0.000 0.979 131 N HN 0.396 nan 8.380 nan 0.000 0.431 132 K N 0.826 121.129 120.400 -0.162 0.000 2.097 132 K HA -0.048 4.270 4.320 -0.003 0.000 0.205 132 K C 1.959 178.428 176.600 -0.218 0.000 1.050 132 K CA 1.206 57.406 56.287 -0.146 0.000 0.938 132 K CB -0.252 32.185 32.500 -0.104 0.000 0.718 132 K HN 0.097 nan 8.250 nan 0.000 0.442 133 G N 1.196 109.841 108.800 -0.257 0.000 2.440 133 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.218 133 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.218 133 G C 1.288 176.001 174.900 -0.312 0.000 1.154 133 G CA 0.748 45.679 45.100 -0.281 0.000 0.767 133 G HN 0.311 nan 8.290 nan 0.000 0.552 134 N N 0.298 118.753 118.700 -0.408 0.000 2.309 134 N HA -0.067 4.671 4.740 -0.003 0.000 0.182 134 N C 2.275 177.640 175.510 -0.243 0.000 1.018 134 N CA 0.743 53.583 53.050 -0.349 0.000 0.876 134 N CB -0.272 37.968 38.487 -0.410 0.000 0.972 134 N HN 0.200 nan 8.380 nan 0.000 0.434 135 V N 1.670 121.437 119.914 -0.245 0.000 2.343 135 V HA -0.211 3.907 4.120 -0.003 0.000 0.247 135 V C 2.129 178.116 176.094 -0.178 0.000 1.051 135 V CA 1.482 63.630 62.300 -0.253 0.000 1.036 135 V CB -0.325 31.344 31.823 -0.257 0.000 0.654 135 V HN 0.306 nan 8.190 nan 0.000 0.451 136 K N 0.401 120.704 120.400 -0.162 0.000 2.032 136 K HA -0.158 4.160 4.320 -0.003 0.000 0.209 136 K C 2.328 178.890 176.600 -0.064 0.000 1.048 136 K CA 1.588 57.814 56.287 -0.102 0.000 0.927 136 K CB -0.485 31.921 32.500 -0.157 0.000 0.712 136 K HN 0.466 nan 8.250 nan 0.000 0.441 137 A N 1.613 124.377 122.820 -0.093 0.000 1.933 137 A HA -0.181 4.137 4.320 -0.003 0.000 0.218 137 A C 2.075 179.638 177.584 -0.034 0.000 1.175 137 A CA 1.414 53.417 52.037 -0.057 0.000 0.628 137 A CB -0.393 18.558 19.000 -0.083 0.000 0.814 137 A HN 0.215 nan 8.150 nan 0.000 0.444 138 R N -0.741 119.721 120.500 -0.063 0.000 2.115 138 R HA 0.010 4.348 4.340 -0.003 0.000 0.226 138 R C 1.744 178.021 176.300 -0.039 0.000 1.100 138 R CA 1.106 57.179 56.100 -0.045 0.000 0.980 138 R CB -0.231 30.019 30.300 -0.084 0.000 0.875 138 R HN 0.422 nan 8.270 nan 0.000 0.445 139 I N 0.722 121.265 120.570 -0.046 0.000 2.546 139 I HA -0.171 3.997 4.170 -0.003 0.000 0.255 139 I C 2.109 178.225 176.117 -0.000 0.000 1.163 139 I CA 1.227 62.519 61.300 -0.013 0.000 1.457 139 I CB -0.723 37.294 38.000 0.028 0.000 1.092 139 I HN 0.156 nan 8.210 nan 0.000 0.434 140 R N -0.061 120.445 120.500 0.010 0.000 2.096 140 R HA -0.151 4.187 4.340 -0.003 0.000 0.235 140 R C 2.209 178.518 176.300 0.014 0.000 1.127 140 R CA 1.119 57.226 56.100 0.010 0.000 0.968 140 R CB -0.315 30.003 30.300 0.030 0.000 0.861 140 R HN 0.312 nan 8.270 nan 0.000 0.440 141 M N 0.993 120.621 119.600 0.047 0.000 2.099 141 M HA -0.126 4.352 4.480 -0.003 0.000 0.262 141 M C 2.037 178.425 176.300 0.147 0.000 1.067 141 M CA 1.673 57.048 55.300 0.125 0.000 1.124 141 M CB -0.221 32.447 32.600 0.112 0.000 1.353 141 M HN -0.043 nan 8.290 nan 0.000 0.410 142 V N 0.835 120.778 119.914 0.048 0.000 2.324 142 V HA -0.298 3.820 4.120 -0.003 0.000 0.250 142 V C 2.393 178.481 176.094 -0.011 0.000 1.060 142 V CA 2.398 64.713 62.300 0.025 0.000 1.042 142 V CB -1.503 30.312 31.823 -0.012 0.000 0.650 142 V HN 0.549 nan 8.190 nan 0.000 0.450 143 T N -0.612 113.873 114.554 -0.115 0.000 2.708 143 T HA -0.258 4.090 4.350 -0.003 0.000 0.266 143 T C 1.934 176.514 174.700 -0.200 0.000 1.037 143 T CA 1.738 63.651 62.100 -0.313 0.000 1.146 143 T CB -0.280 68.244 68.868 -0.572 0.000 0.865 143 T HN 0.558 nan 8.240 nan 0.000 0.435 144 Q N -0.397 119.344 119.800 -0.098 0.000 2.124 144 Q HA -0.082 4.256 4.340 -0.003 0.000 0.202 144 Q C 1.983 177.908 176.000 -0.125 0.000 0.977 144 Q CA 1.423 57.167 55.803 -0.099 0.000 0.850 144 Q CB -0.281 28.415 28.738 -0.070 0.000 0.901 144 Q HN 0.582 nan 8.270 nan 0.000 0.429 145 Y N -0.011 120.259 120.300 -0.049 0.000 2.373 145 Y HA -0.131 4.418 4.550 -0.002 0.000 0.293 145 Y C 2.261 178.139 175.900 -0.037 0.000 1.129 145 Y CA 0.877 58.961 58.100 -0.028 0.000 1.226 145 Y CB -0.180 38.268 38.460 -0.020 0.000 1.000 145 Y HN 0.144 nan 8.280 nan 0.000 0.549 146 A N 0.073 122.924 122.820 0.052 0.000 1.873 146 A HA -0.137 4.181 4.320 -0.003 0.000 0.215 146 A C 2.172 179.743 177.584 -0.022 0.000 1.186 146 A CA 1.598 53.640 52.037 0.008 0.000 0.616 146 A CB -0.911 18.068 19.000 -0.035 0.000 0.823 146 A HN 0.438 nan 8.150 nan 0.000 0.442 147 I N -0.246 120.286 120.570 -0.063 0.000 2.252 147 I HA -0.176 3.992 4.170 -0.003 0.000 0.245 147 I C 2.675 178.759 176.117 -0.054 0.000 1.102 147 I CA 1.053 62.317 61.300 -0.059 0.000 1.385 147 I CB -0.562 37.389 38.000 -0.081 0.000 1.064 147 I HN 0.398 nan 8.210 nan 0.000 0.414 148 G N 0.505 109.256 108.800 -0.081 0.000 2.418 148 G HA2 -0.185 3.773 3.960 -0.003 0.000 0.217 148 G HA3 -0.185 3.773 3.960 -0.003 0.000 0.217 148 G C 1.727 176.600 174.900 -0.043 0.000 1.158 148 G CA 0.820 45.865 45.100 -0.092 0.000 0.771 148 G HN 0.493 nan 8.290 nan 0.000 0.545 149 G N -0.299 108.497 108.800 -0.007 0.000 2.408 149 G HA2 -0.117 3.841 3.960 -0.003 0.000 0.217 149 G HA3 -0.117 3.841 3.960 -0.003 0.000 0.217 149 G C 1.815 176.718 174.900 0.004 0.000 1.150 149 G CA 0.812 45.923 45.100 0.019 0.000 0.776 149 G HN 0.376 nan 8.290 nan 0.000 0.542 150 Q N 0.144 119.943 119.800 -0.002 0.000 2.172 150 Q HA 0.037 4.375 4.340 -0.003 0.000 0.200 150 Q C 1.763 177.757 176.000 -0.011 0.000 0.964 150 Q CA 0.907 56.708 55.803 -0.003 0.000 0.855 150 Q CB 0.050 28.788 28.738 0.000 0.000 0.918 150 Q HN 0.447 nan 8.270 nan 0.000 0.444 151 K N -0.850 119.538 120.400 -0.021 0.000 2.387 151 K HA 0.203 4.521 4.320 -0.003 0.000 0.203 151 K C 0.424 177.001 176.600 -0.038 0.000 1.030 151 K CA 0.355 56.625 56.287 -0.028 0.000 1.099 151 K CB 1.160 33.641 32.500 -0.031 0.000 0.863 151 K HN 0.222 nan 8.250 nan 0.000 0.529 152 G N 2.285 111.063 108.800 -0.037 0.000 2.221 152 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.265 152 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.265 152 G C -0.116 174.740 174.900 -0.073 0.000 1.041 152 G CA 0.146 45.218 45.100 -0.047 0.000 0.807 152 G HN 0.167 nan 8.290 nan 0.000 0.502 153 L N -0.606 120.574 121.223 -0.071 0.000 2.331 153 L HA 0.663 5.001 4.340 -0.003 0.000 0.275 153 L C 0.952 177.776 176.870 -0.077 0.000 1.022 153 L CA -1.225 53.561 54.840 -0.090 0.000 0.812 153 L CB 1.477 43.505 42.059 -0.051 0.000 1.257 153 L HN -0.012 nan 8.230 nan 0.000 0.435 154 L N 2.231 123.420 121.223 -0.056 0.000 2.350 154 L HA 0.352 4.690 4.340 -0.003 0.000 0.275 154 L C -0.283 176.613 176.870 0.044 0.000 1.099 154 L CA -0.791 54.067 54.840 0.029 0.000 0.808 154 L CB 1.650 43.806 42.059 0.161 0.000 1.149 154 L HN 0.277 nan 8.230 nan 0.000 0.442 155 V N 4.631 124.470 119.914 -0.125 0.000 2.408 155 V HA 0.223 4.341 4.120 -0.003 0.000 0.267 155 V C 0.532 176.607 176.094 -0.033 0.000 1.047 155 V CA -0.189 62.002 62.300 -0.183 0.000 0.937 155 V CB 0.954 32.419 31.823 -0.596 0.000 0.999 155 V HN 0.467 nan 8.190 nan 0.000 0.472 156 I N 4.060 124.637 120.570 0.013 0.000 2.519 156 I HA 0.460 4.628 4.170 -0.003 0.000 0.287 156 I C 1.020 177.127 176.117 -0.017 0.000 1.047 156 I CA 0.308 61.590 61.300 -0.031 0.000 1.381 156 I CB 1.217 39.158 38.000 -0.098 0.000 1.417 156 I HN 0.699 nan 8.210 nan 0.000 0.540 157 G N 1.863 110.645 108.800 -0.030 0.000 2.432 157 G HA2 0.458 4.416 3.960 -0.003 0.000 0.331 157 G HA3 0.458 4.416 3.960 -0.003 0.000 0.331 157 G C 0.246 175.128 174.900 -0.030 0.000 1.170 157 G CA -0.359 44.723 45.100 -0.029 0.000 0.943 157 G HN 0.651 nan 8.290 nan 0.000 0.483 158 T N -1.504 113.038 114.554 -0.020 0.000 3.176 158 T HA 0.176 4.524 4.350 -0.003 0.000 0.263 158 T C 0.250 174.970 174.700 0.032 0.000 1.021 158 T CA -0.304 61.811 62.100 0.025 0.000 0.905 158 T CB 0.021 68.929 68.868 0.066 0.000 1.057 158 T HN 0.412 nan 8.240 nan 0.000 0.558 159 D N 2.878 123.228 120.400 -0.084 0.000 2.443 159 D HA 0.159 4.797 4.640 -0.003 0.000 0.239 159 D C 0.447 176.714 176.300 -0.054 0.000 1.136 159 D CA 0.131 54.024 54.000 -0.178 0.000 0.879 159 D CB 0.470 41.088 40.800 -0.304 0.000 1.195 159 D HN 0.648 nan 8.370 nan 0.000 0.443 160 H N 0.320 119.387 119.070 -0.004 0.000 2.942 160 H HA 0.532 5.085 4.556 -0.004 0.000 0.316 160 H C 0.175 175.538 175.328 0.058 0.000 1.323 160 H CA -0.597 55.459 56.048 0.013 0.000 1.144 160 H CB 0.825 30.590 29.762 0.005 0.000 1.866 160 H HN 0.352 nan 8.280 nan 0.000 0.545 161 A N 0.525 123.482 122.820 0.229 0.000 1.933 161 A HA -0.048 4.270 4.320 -0.003 0.000 0.218 161 A C 2.305 180.017 177.584 0.213 0.000 1.175 161 A CA 2.262 54.404 52.037 0.175 0.000 0.628 161 A CB -1.217 17.869 19.000 0.144 0.000 0.814 161 A HN 0.802 nan 8.150 nan 0.000 0.444 162 A N -0.732 122.321 122.820 0.389 0.000 2.067 162 A HA -0.098 4.220 4.320 -0.003 0.000 0.219 162 A C 1.973 179.735 177.584 0.297 0.000 1.158 162 A CA 1.678 53.949 52.037 0.390 0.000 0.661 162 A CB -0.316 18.994 19.000 0.516 0.000 0.801 162 A HN 0.712 nan 8.150 nan 0.000 0.452 163 E N -0.614 119.603 120.200 0.028 0.000 2.201 163 E HA 0.150 4.498 4.350 -0.003 0.000 0.193 163 E C 2.038 178.740 176.600 0.170 0.000 0.957 163 E CA 0.620 57.059 56.400 0.065 0.000 0.858 163 E CB -0.133 29.436 29.700 -0.218 0.000 0.816 163 E HN 0.441 nan 8.360 nan 0.000 0.475 164 A N 1.165 124.044 122.820 0.098 0.000 1.933 164 A HA -0.121 4.197 4.320 -0.003 0.000 0.218 164 A C 2.337 180.045 177.584 0.206 0.000 1.175 164 A CA 1.347 53.489 52.037 0.175 0.000 0.628 164 A CB -0.841 18.222 19.000 0.105 0.000 0.814 164 A HN 0.267 nan 8.150 nan 0.000 0.444 165 V N 0.646 120.685 119.914 0.209 0.000 2.594 165 V HA -0.150 3.968 4.120 -0.003 0.000 0.253 165 V C 2.463 178.685 176.094 0.214 0.000 1.069 165 V CA 2.702 65.168 62.300 0.277 0.000 1.082 165 V CB -0.531 31.393 31.823 0.168 0.000 0.680 165 V HN 0.834 nan 8.190 nan 0.000 0.469 166 T N -3.674 110.959 114.554 0.130 0.000 3.040 166 T HA 0.302 4.650 4.350 -0.003 0.000 0.250 166 T C 1.440 176.155 174.700 0.024 0.000 1.058 166 T CA 0.692 62.834 62.100 0.069 0.000 0.988 166 T CB 0.439 69.334 68.868 0.046 0.000 0.993 166 T HN 1.275 nan 8.240 nan 0.000 0.519 167 G N 1.593 110.397 108.800 0.007 0.000 2.273 167 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.280 167 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.280 167 G C -0.172 174.516 174.900 -0.354 0.000 1.047 167 G CA -0.008 44.920 45.100 -0.286 0.000 0.869 167 G HN 0.595 nan 8.290 nan 0.000 0.502 168 F N 1.836 121.712 119.950 -0.124 0.000 2.661 168 F HA 0.570 5.095 4.527 -0.003 0.000 0.356 168 F C 0.464 176.322 175.800 0.097 0.000 1.244 168 F CA -1.101 56.875 58.000 -0.040 0.000 1.290 168 F CB -0.712 38.323 39.000 0.058 0.000 1.677 168 F HN 0.366 nan 8.300 nan 0.000 0.649 169 F N -0.786 119.009 119.950 -0.258 0.000 2.770 169 F HA 0.448 4.973 4.527 -0.003 0.000 0.313 169 F C -1.098 174.562 175.800 -0.234 0.000 1.154 169 F CA -1.426 56.427 58.000 -0.244 0.000 0.923 169 F CB 0.316 39.231 39.000 -0.140 0.000 1.301 169 F HN -0.292 nan 8.300 nan 0.000 0.449 170 T N 1.962 116.529 114.554 0.023 0.000 2.749 170 T HA 0.203 4.551 4.350 -0.003 0.000 0.295 170 T C -0.248 174.467 174.700 0.026 0.000 0.936 170 T CA -0.530 61.526 62.100 -0.072 0.000 1.060 170 T CB 0.627 69.439 68.868 -0.093 0.000 0.904 170 T HN 0.762 nan 8.240 nan 0.000 0.500 171 K N 3.267 123.579 120.400 -0.148 0.000 2.453 171 K HA 0.033 4.351 4.320 -0.003 0.000 0.280 171 K C -0.209 176.222 176.600 -0.282 0.000 1.045 171 K CA 0.131 56.220 56.287 -0.329 0.000 1.059 171 K CB -0.391 31.795 32.500 -0.523 0.000 0.901 171 K HN 0.763 nan 8.250 nan 0.000 0.475 172 F N 0.915 120.911 119.950 0.076 0.000 2.953 172 F HA -0.306 4.218 4.527 -0.004 0.000 0.292 172 F C 0.932 176.727 175.800 -0.008 0.000 0.747 172 F CA 0.102 58.109 58.000 0.010 0.000 1.222 172 F CB -1.688 37.305 39.000 -0.011 0.000 1.457 172 F HN 0.805 nan 8.300 nan 0.000 0.383 173 G N 0.775 109.650 108.800 0.125 0.000 3.157 173 G HA2 0.141 4.099 3.960 -0.003 0.000 0.206 173 G HA3 0.141 4.099 3.960 -0.003 0.000 0.206 173 G C 0.812 175.756 174.900 0.073 0.000 1.903 173 G CA 0.436 45.576 45.100 0.068 0.000 0.771 173 G HN 0.243 nan 8.290 nan 0.000 0.750 174 D N 0.743 121.175 120.400 0.054 0.000 2.378 174 D HA 0.028 4.666 4.640 -0.003 0.000 0.222 174 D C 1.979 178.264 176.300 -0.025 0.000 0.980 174 D CA 0.970 54.991 54.000 0.034 0.000 0.907 174 D CB -0.531 40.289 40.800 0.034 0.000 0.899 174 D HN 0.385 nan 8.370 nan 0.000 0.527 175 G N 0.320 109.119 108.800 -0.002 0.000 2.623 175 G HA2 0.105 4.063 3.960 -0.003 0.000 0.214 175 G HA3 0.105 4.063 3.960 -0.003 0.000 0.214 175 G C 0.965 175.828 174.900 -0.062 0.000 1.138 175 G CA 0.199 45.179 45.100 -0.201 0.000 0.794 175 G HN 0.436 nan 8.290 nan 0.000 0.535 176 G N 0.143 108.991 108.800 0.080 0.000 2.356 176 G HA2 0.643 4.601 3.960 -0.003 0.000 0.300 176 G HA3 0.643 4.601 3.960 -0.003 0.000 0.300 176 G C -0.374 174.654 174.900 0.213 0.000 1.107 176 G CA 0.648 45.840 45.100 0.154 0.000 0.960 176 G HN 0.690 nan 8.290 nan 0.000 0.418 177 A N 2.473 125.418 122.820 0.207 0.000 2.564 177 A HA 0.664 4.982 4.320 -0.003 0.000 0.291 177 A C 0.165 177.867 177.584 0.197 0.000 1.102 177 A CA -0.528 51.645 52.037 0.227 0.000 0.660 177 A CB 0.832 19.875 19.000 0.070 0.000 1.283 177 A HN 0.402 nan 8.150 nan 0.000 0.430 178 D N -0.494 119.985 120.400 0.131 0.000 2.259 178 D HA 0.187 4.825 4.640 -0.003 0.000 0.216 178 D C 0.597 176.841 176.300 -0.093 0.000 0.961 178 D CA 1.705 55.752 54.000 0.078 0.000 0.878 178 D CB 0.225 41.087 40.800 0.103 0.000 1.009 178 D HN 0.606 nan 8.370 nan 0.000 0.490 179 L N -2.124 119.031 121.223 -0.113 0.000 2.424 179 L HA 0.567 4.905 4.340 -0.003 0.000 0.258 179 L C -1.625 175.235 176.870 -0.017 0.000 0.995 179 L CA -1.009 53.744 54.840 -0.145 0.000 0.821 179 L CB 2.175 43.999 42.059 -0.391 0.000 1.383 179 L HN -0.309 nan 8.230 nan 0.000 0.410 180 L N 2.772 124.045 121.223 0.083 0.000 2.353 180 L HA 0.478 4.816 4.340 -0.003 0.000 0.270 180 L C -1.771 175.147 176.870 0.081 0.000 1.003 180 L CA -1.183 53.675 54.840 0.031 0.000 0.862 180 L CB 1.725 43.753 42.059 -0.052 0.000 1.221 180 L HN 0.518 nan 8.230 nan 0.000 0.430 181 P HA -0.021 nan 4.420 nan 0.000 0.236 181 P C 0.952 178.249 177.300 -0.005 0.000 1.177 181 P CA 0.715 63.875 63.100 0.101 0.000 0.773 181 P CB 0.567 32.282 31.700 0.025 0.000 0.878 182 L N -0.980 120.237 121.223 -0.010 0.000 2.607 182 L HA 0.164 4.502 4.340 -0.003 0.000 0.228 182 L C 0.594 177.475 176.870 0.017 0.000 1.123 182 L CA -0.046 54.797 54.840 0.005 0.000 0.890 182 L CB -0.914 41.174 42.059 0.049 0.000 1.103 182 L HN -0.201 nan 8.230 nan 0.000 0.468 183 T N 1.210 115.744 114.554 -0.033 0.000 2.891 183 T HA 0.172 4.520 4.350 -0.003 0.000 0.296 183 T C 1.297 176.001 174.700 0.007 0.000 1.025 183 T CA 1.368 63.453 62.100 -0.026 0.000 1.149 183 T CB 0.727 69.525 68.868 -0.117 0.000 1.007 183 T HN 0.661 nan 8.240 nan 0.000 0.528 184 G N 2.618 111.464 108.800 0.076 0.000 2.241 184 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.244 184 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.244 184 G C 0.179 175.117 174.900 0.063 0.000 0.998 184 G CA -0.242 44.909 45.100 0.085 0.000 0.621 184 G HN 0.680 nan 8.290 nan 0.000 0.519 185 L N 2.360 123.616 121.223 0.055 0.000 2.397 185 L HA 0.492 4.830 4.340 -0.003 0.000 0.271 185 L C 1.587 178.479 176.870 0.036 0.000 1.148 185 L CA 0.150 54.999 54.840 0.015 0.000 0.825 185 L CB 0.911 42.947 42.059 -0.037 0.000 1.117 185 L HN 0.449 nan 8.230 nan 0.000 0.456 186 T N -1.287 113.267 114.554 0.000 0.000 2.824 186 T HA 0.182 4.530 4.350 -0.003 0.000 0.277 186 T C 0.858 175.498 174.700 -0.101 0.000 0.975 186 T CA -0.796 61.318 62.100 0.023 0.000 0.966 186 T CB 1.596 70.481 68.868 0.029 0.000 1.054 186 T HN 0.455 nan 8.240 nan 0.000 0.533 187 K N 0.163 120.501 120.400 -0.104 0.000 2.057 187 K HA -0.029 4.289 4.320 -0.003 0.000 0.207 187 K C 2.522 179.000 176.600 -0.204 0.000 1.049 187 K CA 1.392 57.508 56.287 -0.285 0.000 0.931 187 K CB -0.396 31.887 32.500 -0.362 0.000 0.714 187 K HN 0.659 nan 8.250 nan 0.000 0.440 188 R N 0.270 120.706 120.500 -0.106 0.000 2.083 188 R HA -0.147 4.191 4.340 -0.003 0.000 0.237 188 R C 2.269 178.502 176.300 -0.112 0.000 1.137 188 R CA 2.044 58.092 56.100 -0.086 0.000 0.951 188 R CB -0.102 30.174 30.300 -0.040 0.000 0.851 188 R HN 0.350 nan 8.270 nan 0.000 0.434 189 Q N -1.275 118.464 119.800 -0.101 0.000 2.119 189 Q HA -0.060 4.278 4.340 -0.003 0.000 0.201 189 Q C 2.094 178.016 176.000 -0.129 0.000 0.972 189 Q CA 1.241 56.983 55.803 -0.101 0.000 0.847 189 Q CB -0.096 28.599 28.738 -0.072 0.000 0.903 189 Q HN 0.547 nan 8.270 nan 0.000 0.433 190 G N 1.345 110.046 108.800 -0.165 0.000 2.440 190 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.218 190 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.218 190 G C 1.396 176.196 174.900 -0.167 0.000 1.154 190 G CA 0.502 45.497 45.100 -0.175 0.000 0.767 190 G HN 0.199 nan 8.290 nan 0.000 0.552 191 R N 0.520 120.905 120.500 -0.192 0.000 2.096 191 R HA 0.030 4.368 4.340 -0.003 0.000 0.235 191 R C 3.004 179.085 176.300 -0.365 0.000 1.127 191 R CA 1.026 56.962 56.100 -0.274 0.000 0.968 191 R CB -0.387 29.763 30.300 -0.251 0.000 0.861 191 R HN 0.359 nan 8.270 nan 0.000 0.440 192 A N 1.572 124.244 122.820 -0.247 0.000 1.902 192 A HA -0.120 4.198 4.320 -0.003 0.000 0.217 192 A C 2.203 179.685 177.584 -0.170 0.000 1.181 192 A CA 1.122 53.033 52.037 -0.209 0.000 0.623 192 A CB -0.497 18.421 19.000 -0.136 0.000 0.818 192 A HN 0.151 nan 8.150 nan 0.000 0.443 193 L N -0.802 120.343 121.223 -0.130 0.000 2.093 193 L HA -0.146 4.191 4.340 -0.003 0.000 0.208 193 L C 2.552 179.386 176.870 -0.059 0.000 1.085 193 L CA 0.999 55.794 54.840 -0.076 0.000 0.755 193 L CB -0.732 41.296 42.059 -0.051 0.000 0.904 193 L HN 0.376 nan 8.230 nan 0.000 0.435 194 L N -0.608 120.552 121.223 -0.105 0.000 2.083 194 L HA -0.221 4.117 4.340 -0.003 0.000 0.209 194 L C 2.763 179.562 176.870 -0.119 0.000 1.083 194 L CA 1.237 56.026 54.840 -0.084 0.000 0.752 194 L CB -0.402 41.603 42.059 -0.089 0.000 0.899 194 L HN 0.368 nan 8.230 nan 0.000 0.433 195 Q N -0.472 119.168 119.800 -0.266 0.000 2.119 195 Q HA -0.252 4.086 4.340 -0.003 0.000 0.201 195 Q C 2.081 178.039 176.000 -0.070 0.000 0.972 195 Q CA 1.474 57.149 55.803 -0.214 0.000 0.847 195 Q CB 0.005 28.538 28.738 -0.341 0.000 0.903 195 Q HN 0.323 nan 8.270 nan 0.000 0.433 196 E N 1.078 121.241 120.200 -0.063 0.000 2.153 196 E HA -0.133 4.215 4.350 -0.003 0.000 0.194 196 E C 1.495 178.117 176.600 0.037 0.000 0.988 196 E CA 0.949 57.340 56.400 -0.015 0.000 0.811 196 E CB -0.151 29.536 29.700 -0.022 0.000 0.746 196 E HN 0.299 nan 8.360 nan 0.000 0.466 197 L N -0.688 120.583 121.223 0.080 0.000 2.610 197 L HA 0.196 4.534 4.340 -0.003 0.000 0.232 197 L C 1.238 178.259 176.870 0.251 0.000 1.149 197 L CA 0.354 55.308 54.840 0.189 0.000 0.872 197 L CB -0.281 41.985 42.059 0.345 0.000 0.992 197 L HN 0.398 nan 8.230 nan 0.000 0.447 198 G N 0.588 109.471 108.800 0.138 0.000 2.225 198 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.264 198 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.264 198 G C 0.336 175.300 174.900 0.107 0.000 1.060 198 G CA 0.089 45.265 45.100 0.127 0.000 0.833 198 G HN 0.504 nan 8.290 nan 0.000 0.498 199 A N -0.185 122.593 122.820 -0.070 0.000 2.407 199 A HA 0.518 4.836 4.320 -0.003 0.000 0.248 199 A C 0.720 178.201 177.584 -0.172 0.000 1.082 199 A CA 0.294 52.049 52.037 -0.469 0.000 0.785 199 A CB 0.436 18.926 19.000 -0.849 0.000 1.020 199 A HN 0.558 nan 8.150 nan 0.000 0.489 200 D N 1.216 121.482 120.400 -0.224 0.000 2.493 200 D HA -0.081 4.557 4.640 -0.003 0.000 0.240 200 D C 1.396 177.488 176.300 -0.346 0.000 1.142 200 D CA 0.586 54.482 54.000 -0.173 0.000 0.872 200 D CB 0.684 41.406 40.800 -0.130 0.000 1.173 200 D HN 0.749 nan 8.370 nan 0.000 0.467 201 E N 4.069 124.030 120.200 -0.397 0.000 2.273 201 E HA -0.256 4.092 4.350 -0.003 0.000 0.198 201 E C 1.320 177.416 176.600 -0.840 0.000 1.002 201 E CA 0.915 56.774 56.400 -0.902 0.000 0.828 201 E CB 0.005 29.442 29.700 -0.439 0.000 0.747 201 E HN 0.460 nan 8.360 nan 0.000 0.491 202 R N 0.305 120.544 120.500 -0.435 0.000 2.152 202 R HA -0.017 4.321 4.340 -0.003 0.000 0.232 202 R C 2.419 178.549 176.300 -0.283 0.000 1.117 202 R CA 1.277 57.203 56.100 -0.291 0.000 0.981 202 R CB -0.256 29.944 30.300 -0.165 0.000 0.870 202 R HN 0.294 nan 8.270 nan 0.000 0.451 203 L N -0.148 120.879 121.223 -0.327 0.000 2.275 203 L HA -0.133 4.205 4.340 -0.003 0.000 0.215 203 L C 1.575 178.368 176.870 -0.128 0.000 1.119 203 L CA 0.978 55.694 54.840 -0.206 0.000 0.790 203 L CB -0.141 41.782 42.059 -0.227 0.000 0.919 203 L HN 0.335 nan 8.230 nan 0.000 0.443 204 Y N -3.873 116.356 120.300 -0.118 0.000 2.500 204 Y HA 0.355 4.902 4.550 -0.004 0.000 0.246 204 Y C 1.540 177.394 175.900 -0.077 0.000 1.146 204 Y CA -0.384 57.653 58.100 -0.105 0.000 1.230 204 Y CB -0.490 37.897 38.460 -0.122 0.000 1.214 204 Y HN -0.110 nan 8.280 nan 0.000 0.526 205 L N 0.693 121.819 121.223 -0.162 0.000 2.585 205 L HA 0.203 4.541 4.340 -0.003 0.000 0.226 205 L C 0.985 177.829 176.870 -0.044 0.000 1.113 205 L CA -0.030 54.772 54.840 -0.063 0.000 0.876 205 L CB 0.171 42.148 42.059 -0.137 0.000 1.072 205 L HN 0.029 nan 8.230 nan 0.000 0.468 206 K N 1.833 122.199 120.400 -0.057 0.000 2.382 206 K HA 0.043 4.361 4.320 -0.003 0.000 0.275 206 K C 0.174 176.779 176.600 0.008 0.000 1.009 206 K CA -0.261 56.011 56.287 -0.025 0.000 0.970 206 K CB 0.785 33.269 32.500 -0.026 0.000 0.934 206 K HN -0.077 nan 8.250 nan 0.000 0.479 207 M N 6.155 125.770 119.600 0.024 0.000 2.246 207 M HA 0.119 4.597 4.480 -0.003 0.000 0.350 207 M C -2.125 174.217 176.300 0.070 0.000 1.406 207 M CA -1.275 54.055 55.300 0.051 0.000 1.089 207 M CB 0.652 33.283 32.600 0.052 0.000 1.782 207 M HN 0.391 nan 8.290 nan 0.000 0.457 208 P HA 0.176 nan 4.420 nan 0.000 0.271 208 P C -1.281 176.123 177.300 0.174 0.000 1.216 208 P CA -0.055 63.121 63.100 0.126 0.000 0.771 208 P CB 0.911 32.699 31.700 0.147 0.000 0.864 209 T N 0.898 115.561 114.554 0.182 0.000 3.159 209 T HA 0.513 4.861 4.350 -0.003 0.000 0.343 209 T C 0.478 175.300 174.700 0.203 0.000 1.364 209 T CA -0.115 62.105 62.100 0.199 0.000 1.102 209 T CB 0.812 69.763 68.868 0.138 0.000 1.263 209 T HN 0.148 nan 8.240 nan 0.000 0.477 210 A N 2.902 125.860 122.820 0.231 0.000 2.072 210 A HA 0.309 4.627 4.320 -0.003 0.000 0.216 210 A C 0.985 178.624 177.584 0.092 0.000 1.156 210 A CA 1.346 53.472 52.037 0.148 0.000 0.701 210 A CB -0.735 18.316 19.000 0.085 0.000 0.816 210 A HN 1.212 nan 8.150 nan 0.000 0.458 211 D N -1.353 119.107 120.400 0.101 0.000 2.740 211 D HA -0.157 4.481 4.640 -0.003 0.000 0.231 211 D C 0.267 176.590 176.300 0.038 0.000 1.194 211 D CA 0.796 54.840 54.000 0.074 0.000 0.673 211 D CB -1.402 39.445 40.800 0.079 0.000 0.995 211 D HN 0.457 nan 8.370 nan 0.000 0.411 212 L N -0.442 120.788 121.223 0.012 0.000 2.638 212 L HA 0.237 4.575 4.340 -0.003 0.000 0.232 212 L C 0.931 177.758 176.870 -0.073 0.000 1.099 212 L CA -0.243 54.564 54.840 -0.054 0.000 0.883 212 L CB 0.099 42.099 42.059 -0.098 0.000 1.136 212 L HN 0.142 nan 8.230 nan 0.000 0.492 213 L N 0.290 121.507 121.223 -0.011 0.000 2.312 213 L HA 0.202 4.540 4.340 -0.003 0.000 0.281 213 L C 0.757 177.628 176.870 0.002 0.000 1.070 213 L CA -0.496 54.343 54.840 -0.001 0.000 0.805 213 L CB 1.110 43.200 42.059 0.051 0.000 1.174 213 L HN -0.010 nan 8.230 nan 0.000 0.434 214 D N 0.789 121.183 120.400 -0.010 0.000 2.123 214 D HA -0.120 4.518 4.640 -0.003 0.000 0.200 214 D C 1.617 177.942 176.300 0.043 0.000 0.976 214 D CA 1.279 55.293 54.000 0.024 0.000 0.831 214 D CB 0.387 41.202 40.800 0.026 0.000 0.974 214 D HN 0.515 nan 8.370 nan 0.000 0.469 215 E N 0.539 120.762 120.200 0.039 0.000 2.285 215 E HA -0.007 4.341 4.350 -0.003 0.000 0.194 215 E C 0.449 177.075 176.600 0.043 0.000 0.997 215 E CA 0.643 57.068 56.400 0.041 0.000 0.845 215 E CB 0.224 29.948 29.700 0.039 0.000 0.782 215 E HN 0.303 nan 8.360 nan 0.000 0.491 216 K N 1.228 121.656 120.400 0.048 0.000 3.146 216 K HA 0.224 4.542 4.320 -0.003 0.000 0.168 216 K C -2.589 174.045 176.600 0.056 0.000 1.075 216 K CA -1.356 54.962 56.287 0.051 0.000 0.843 216 K CB 1.655 34.188 32.500 0.055 0.000 1.002 216 K HN -0.025 nan 8.250 nan 0.000 0.597 217 P HA -0.070 nan 4.420 nan 0.000 0.267 217 P C 0.734 178.071 177.300 0.063 0.000 1.200 217 P CA 0.924 64.059 63.100 0.060 0.000 0.772 217 P CB 0.810 32.548 31.700 0.063 0.000 0.855 218 G N 1.103 109.944 108.800 0.069 0.000 2.203 218 G HA2 -0.310 3.648 3.960 -0.003 0.000 0.263 218 G HA3 -0.310 3.648 3.960 -0.003 0.000 0.263 218 G C 0.265 175.212 174.900 0.078 0.000 1.012 218 G CA 0.375 45.519 45.100 0.073 0.000 0.749 218 G HN 0.816 nan 8.290 nan 0.000 0.512 219 Q N 0.227 120.079 119.800 0.086 0.000 2.300 219 Q HA 0.505 4.843 4.340 -0.003 0.000 0.280 219 Q C 0.930 176.997 176.000 0.110 0.000 1.033 219 Q CA 0.167 56.024 55.803 0.090 0.000 0.903 219 Q CB 0.381 29.177 28.738 0.097 0.000 1.195 219 Q HN 1.004 nan 8.270 nan 0.000 0.386 220 A N 4.422 127.295 122.820 0.087 0.000 2.498 220 A HA -0.017 4.301 4.320 -0.003 0.000 0.239 220 A C 0.324 177.961 177.584 0.088 0.000 1.068 220 A CA -0.231 51.859 52.037 0.088 0.000 0.766 220 A CB 0.284 19.318 19.000 0.056 0.000 1.003 220 A HN 0.978 nan 8.150 nan 0.000 0.497 221 D N 1.121 121.576 120.400 0.093 0.000 2.104 221 D HA -0.148 4.490 4.640 -0.003 0.000 0.194 221 D C 1.727 177.887 176.300 -0.233 0.000 0.994 221 D CA 2.059 56.020 54.000 -0.065 0.000 0.830 221 D CB -0.138 40.579 40.800 -0.138 0.000 0.959 221 D HN 0.813 nan 8.370 nan 0.000 0.452 222 E N -0.075 120.015 120.200 -0.184 0.000 2.160 222 E HA -0.142 4.206 4.350 -0.003 0.000 0.195 222 E C 1.948 178.473 176.600 -0.125 0.000 0.991 222 E CA 1.225 57.498 56.400 -0.211 0.000 0.810 222 E CB -0.197 29.423 29.700 -0.133 0.000 0.742 222 E HN 0.247 nan 8.360 nan 0.000 0.466 223 T N 0.929 115.450 114.554 -0.055 0.000 2.777 223 T HA -0.157 4.191 4.350 -0.003 0.000 0.266 223 T C 1.831 176.519 174.700 -0.020 0.000 1.040 223 T CA 1.491 63.576 62.100 -0.025 0.000 1.141 223 T CB -0.109 68.764 68.868 0.009 0.000 0.868 223 T HN 0.100 nan 8.240 nan 0.000 0.444 224 E N 0.929 121.132 120.200 0.005 0.000 2.072 224 E HA 0.026 4.374 4.350 -0.003 0.000 0.191 224 E C 1.972 178.572 176.600 -0.001 0.000 0.985 224 E CA 0.902 57.333 56.400 0.052 0.000 0.801 224 E CB -0.384 29.441 29.700 0.209 0.000 0.750 224 E HN 0.432 nan 8.360 nan 0.000 0.452 225 L N -1.361 119.799 121.223 -0.105 0.000 2.179 225 L HA 0.149 4.487 4.340 -0.003 0.000 0.208 225 L C 1.651 178.444 176.870 -0.128 0.000 1.096 225 L CA 0.622 55.370 54.840 -0.154 0.000 0.779 225 L CB -0.248 41.607 42.059 -0.340 0.000 0.922 225 L HN 0.451 nan 8.230 nan 0.000 0.443 226 G N 0.885 109.612 108.800 -0.122 0.000 2.143 226 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.248 226 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.248 226 G C 0.032 174.862 174.900 -0.117 0.000 0.991 226 G CA 0.221 45.264 45.100 -0.096 0.000 0.689 226 G HN 0.317 nan 8.290 nan 0.000 0.522 227 I N 0.697 121.165 120.570 -0.170 0.000 2.656 227 I HA 0.436 4.604 4.170 -0.003 0.000 0.292 227 I C 0.540 176.508 176.117 -0.248 0.000 1.144 227 I CA -0.554 60.634 61.300 -0.186 0.000 1.038 227 I CB 2.349 40.222 38.000 -0.211 0.000 1.244 227 I HN 0.217 nan 8.210 nan 0.000 0.420 228 T N 0.478 114.924 114.554 -0.180 0.000 2.899 228 T HA 0.332 4.680 4.350 -0.003 0.000 0.284 228 T C 0.785 175.372 174.700 -0.189 0.000 1.004 228 T CA -0.106 61.893 62.100 -0.168 0.000 1.043 228 T CB 0.917 69.751 68.868 -0.057 0.000 1.013 228 T HN 0.460 nan 8.240 nan 0.000 0.518 229 Y N 0.024 120.302 120.300 -0.037 0.000 2.352 229 Y HA -0.025 4.523 4.550 -0.003 0.000 0.292 229 Y C 2.430 178.327 175.900 -0.005 0.000 1.136 229 Y CA 1.235 59.323 58.100 -0.020 0.000 1.227 229 Y CB -0.128 38.324 38.460 -0.013 0.000 0.991 229 Y HN 0.867 nan 8.280 nan 0.000 0.545 230 D N -0.131 120.343 120.400 0.122 0.000 2.144 230 D HA -0.194 4.444 4.640 -0.003 0.000 0.199 230 D C 1.783 178.117 176.300 0.056 0.000 0.984 230 D CA 1.637 55.683 54.000 0.076 0.000 0.834 230 D CB 0.047 40.875 40.800 0.048 0.000 0.955 230 D HN 0.376 nan 8.370 nan 0.000 0.465 231 Q N -0.452 119.365 119.800 0.029 0.000 2.096 231 Q HA 0.002 4.340 4.340 -0.003 0.000 0.197 231 Q C 2.506 178.539 176.000 0.055 0.000 0.964 231 Q CA 0.658 56.475 55.803 0.024 0.000 0.838 231 Q CB 0.014 28.740 28.738 -0.020 0.000 0.906 231 Q HN 0.363 nan 8.270 nan 0.000 0.444 232 L N 0.958 122.204 121.223 0.039 0.000 2.017 232 L HA -0.226 4.112 4.340 -0.003 0.000 0.208 232 L C 1.783 178.745 176.870 0.153 0.000 1.073 232 L CA 1.042 55.931 54.840 0.081 0.000 0.745 232 L CB -0.446 41.654 42.059 0.068 0.000 0.894 232 L HN 0.210 nan 8.230 nan 0.000 0.432 233 D N -0.122 120.362 120.400 0.140 0.000 2.117 233 D HA -0.174 4.464 4.640 -0.003 0.000 0.197 233 D C 1.798 178.146 176.300 0.079 0.000 0.987 233 D CA 1.135 55.200 54.000 0.109 0.000 0.829 233 D CB -0.274 40.575 40.800 0.083 0.000 0.961 233 D HN 0.263 nan 8.370 nan 0.000 0.460 234 D N -0.365 120.082 120.400 0.078 0.000 2.104 234 D HA -0.175 4.463 4.640 -0.003 0.000 0.194 234 D C 1.922 178.257 176.300 0.058 0.000 0.994 234 D CA 0.706 54.738 54.000 0.054 0.000 0.830 234 D CB -0.520 40.311 40.800 0.053 0.000 0.959 234 D HN 0.272 nan 8.370 nan 0.000 0.452 235 Y N 1.170 121.461 120.300 -0.014 0.000 2.128 235 Y HA -0.159 4.389 4.550 -0.004 0.000 0.284 235 Y C 2.195 178.075 175.900 -0.032 0.000 1.154 235 Y CA 1.429 59.513 58.100 -0.027 0.000 1.149 235 Y CB -0.362 38.078 38.460 -0.032 0.000 0.976 235 Y HN -0.071 nan 8.280 nan 0.000 0.505 236 L N -0.072 121.211 121.223 0.100 0.000 2.201 236 L HA -0.173 4.165 4.340 -0.003 0.000 0.212 236 L C 1.756 178.588 176.870 -0.064 0.000 1.105 236 L CA 1.440 56.288 54.840 0.014 0.000 0.775 236 L CB -0.403 41.716 42.059 0.100 0.000 0.913 236 L HN 0.269 nan 8.230 nan 0.000 0.440 237 E N -0.298 119.874 120.200 -0.046 0.000 2.476 237 E HA 0.060 4.408 4.350 -0.003 0.000 0.191 237 E C 1.248 177.796 176.600 -0.087 0.000 1.064 237 E CA 0.432 56.801 56.400 -0.053 0.000 0.866 237 E CB 0.237 29.922 29.700 -0.026 0.000 0.952 237 E HN 0.513 nan 8.360 nan 0.000 0.492 238 G N 1.949 110.659 108.800 -0.150 0.000 2.157 238 G HA2 -0.300 3.658 3.960 -0.003 0.000 0.248 238 G HA3 -0.300 3.658 3.960 -0.003 0.000 0.248 238 G C 0.146 174.969 174.900 -0.130 0.000 0.979 238 G CA 0.121 45.119 45.100 -0.170 0.000 0.650 238 G HN 0.174 nan 8.290 nan 0.000 0.529 239 K N 0.407 120.750 120.400 -0.095 0.000 2.090 239 K HA 0.527 4.845 4.320 -0.003 0.000 0.250 239 K C 0.360 176.933 176.600 -0.045 0.000 1.004 239 K CA -0.185 56.070 56.287 -0.054 0.000 0.919 239 K CB 0.591 33.076 32.500 -0.025 0.000 1.045 239 K HN 0.081 nan 8.250 nan 0.000 0.471 240 T N 1.431 115.972 114.554 -0.021 0.000 2.869 240 T HA 0.294 4.642 4.350 -0.003 0.000 0.295 240 T C -0.124 174.591 174.700 0.025 0.000 0.987 240 T CA -0.716 61.383 62.100 -0.002 0.000 1.109 240 T CB 0.564 69.429 68.868 -0.004 0.000 0.932 240 T HN 0.427 nan 8.240 nan 0.000 0.518 241 V N 1.379 121.325 119.914 0.053 0.000 3.040 241 V HA 0.746 4.864 4.120 -0.003 0.000 0.312 241 V C -2.877 173.245 176.094 0.045 0.000 1.115 241 V CA -3.021 59.315 62.300 0.060 0.000 0.998 241 V CB 0.968 32.853 31.823 0.104 0.000 1.042 241 V HN 0.534 nan 8.190 nan 0.000 0.433 242 P HA 0.243 nan 4.420 nan 0.000 0.265 242 P C 0.930 178.241 177.300 0.018 0.000 1.187 242 P CA 0.694 63.803 63.100 0.015 0.000 0.766 242 P CB 0.835 32.537 31.700 0.004 0.000 0.820 243 A N 3.567 126.396 122.820 0.015 0.000 1.917 243 A HA -0.252 4.066 4.320 -0.003 0.000 0.219 243 A C 1.832 179.418 177.584 0.003 0.000 1.182 243 A CA 2.148 54.194 52.037 0.015 0.000 0.633 243 A CB -1.121 17.886 19.000 0.011 0.000 0.819 243 A HN 0.753 nan 8.150 nan 0.000 0.448 244 D N -0.415 119.982 120.400 -0.006 0.000 2.219 244 D HA -0.093 4.545 4.640 -0.003 0.000 0.205 244 D C 1.759 178.039 176.300 -0.034 0.000 0.970 244 D CA 1.557 55.547 54.000 -0.018 0.000 0.851 244 D CB -0.399 40.391 40.800 -0.017 0.000 0.943 244 D HN 0.290 nan 8.370 nan 0.000 0.488 245 V N 1.743 121.638 119.914 -0.032 0.000 2.379 245 V HA -0.139 3.979 4.120 -0.003 0.000 0.245 245 V C 3.013 179.047 176.094 -0.100 0.000 1.044 245 V CA 1.620 63.886 62.300 -0.057 0.000 1.036 245 V CB -0.697 31.105 31.823 -0.036 0.000 0.664 245 V HN 0.342 nan 8.190 nan 0.000 0.453 246 A N -0.204 122.581 122.820 -0.059 0.000 1.933 246 A HA -0.283 4.035 4.320 -0.003 0.000 0.218 246 A C 2.276 179.780 177.584 -0.132 0.000 1.175 246 A CA 2.068 54.046 52.037 -0.098 0.000 0.628 246 A CB -0.506 18.552 19.000 0.096 0.000 0.814 246 A HN 0.645 nan 8.150 nan 0.000 0.444 247 E N -0.100 120.062 120.200 -0.063 0.000 2.051 247 E HA -0.257 4.091 4.350 -0.003 0.000 0.192 247 E C 2.079 178.635 176.600 -0.072 0.000 0.991 247 E CA 1.574 57.945 56.400 -0.049 0.000 0.799 247 E CB -0.168 29.518 29.700 -0.025 0.000 0.748 247 E HN 0.624 nan 8.360 nan 0.000 0.449 248 K N 0.356 120.704 120.400 -0.087 0.000 2.097 248 K HA -0.139 4.179 4.320 -0.003 0.000 0.206 248 K C 2.158 178.686 176.600 -0.120 0.000 1.049 248 K CA 1.429 57.663 56.287 -0.088 0.000 0.933 248 K CB -0.100 32.347 32.500 -0.087 0.000 0.717 248 K HN 0.192 nan 8.250 nan 0.000 0.442 249 I N 0.904 121.350 120.570 -0.205 0.000 2.202 249 I HA -0.248 3.920 4.170 -0.003 0.000 0.242 249 I C 2.065 178.062 176.117 -0.200 0.000 1.091 249 I CA 1.445 62.576 61.300 -0.282 0.000 1.368 249 I CB -0.216 37.421 38.000 -0.605 0.000 1.058 249 I HN 0.254 nan 8.210 nan 0.000 0.410 250 E N 0.540 120.619 120.200 -0.202 0.000 2.110 250 E HA -0.263 4.085 4.350 -0.003 0.000 0.193 250 E C 2.029 178.657 176.600 0.047 0.000 0.988 250 E CA 1.014 57.384 56.400 -0.050 0.000 0.804 250 E CB 0.037 29.722 29.700 -0.026 0.000 0.745 250 E HN 0.146 nan 8.360 nan 0.000 0.458 251 K N 1.016 121.419 120.400 0.005 0.000 2.057 251 K HA -0.123 4.195 4.320 -0.003 0.000 0.206 251 K C 2.001 178.615 176.600 0.024 0.000 1.050 251 K CA 1.128 57.427 56.287 0.021 0.000 0.935 251 K CB -0.037 32.462 32.500 -0.002 0.000 0.715 251 K HN -0.151 nan 8.250 nan 0.000 0.439 252 R N -0.678 119.825 120.500 0.005 0.000 2.096 252 R HA -0.124 4.214 4.340 -0.003 0.000 0.235 252 R C 2.154 178.466 176.300 0.021 0.000 1.127 252 R CA 1.613 57.712 56.100 -0.003 0.000 0.968 252 R CB -1.055 29.231 30.300 -0.023 0.000 0.861 252 R HN 0.394 nan 8.270 nan 0.000 0.440 253 Y N 0.832 121.095 120.300 -0.061 0.000 2.114 253 Y HA -0.241 4.307 4.550 -0.004 0.000 0.284 253 Y C 2.332 178.217 175.900 -0.025 0.000 1.143 253 Y CA 2.675 60.748 58.100 -0.045 0.000 1.135 253 Y CB -0.790 37.652 38.460 -0.029 0.000 0.980 253 Y HN 0.321 nan 8.280 nan 0.000 0.499 254 T N -1.800 112.801 114.554 0.077 0.000 2.788 254 T HA -0.196 4.152 4.350 -0.003 0.000 0.268 254 T C 1.865 176.552 174.700 -0.022 0.000 1.044 254 T CA 1.918 64.027 62.100 0.015 0.000 1.139 254 T CB -1.494 67.441 68.868 0.110 0.000 0.867 254 T HN 0.358 nan 8.240 nan 0.000 0.454 255 V N 0.881 120.789 119.914 -0.010 0.000 3.041 255 V HA 0.127 4.245 4.120 -0.003 0.000 0.260 255 V C 2.255 178.341 176.094 -0.014 0.000 1.105 255 V CA 1.249 63.559 62.300 0.016 0.000 1.125 255 V CB -0.935 30.898 31.823 0.016 0.000 0.730 255 V HN 0.676 nan 8.190 nan 0.000 0.479 256 S N -0.810 114.798 115.700 -0.153 0.000 2.597 256 S HA 0.155 4.623 4.470 -0.003 0.000 0.224 256 S C 1.450 175.757 174.600 -0.487 0.000 0.955 256 S CA 0.475 58.472 58.200 -0.339 0.000 0.933 256 S CB 0.272 63.269 63.200 -0.338 0.000 0.788 256 S HN 0.572 nan 8.310 nan 0.000 0.488 257 E N 3.454 123.450 120.200 -0.340 0.000 2.130 257 E HA -0.267 4.081 4.350 -0.003 0.000 0.196 257 E C 1.939 178.200 176.600 -0.566 0.000 0.998 257 E CA 1.943 58.089 56.400 -0.423 0.000 0.806 257 E CB -0.574 29.002 29.700 -0.207 0.000 0.738 257 E HN 0.891 nan 8.360 nan 0.000 0.459 258 H N -0.025 118.835 119.070 -0.349 0.000 2.489 258 H HA -0.041 4.513 4.556 -0.003 0.000 0.295 258 H C 1.282 176.421 175.328 -0.315 0.000 1.082 258 H CA 1.433 57.284 56.048 -0.329 0.000 1.295 258 H CB -0.140 29.634 29.762 0.021 0.000 1.380 258 H HN 0.178 nan 8.280 nan 0.000 0.548 259 K N 0.719 120.601 120.400 -0.864 0.000 2.366 259 K HA 0.072 4.390 4.320 -0.003 0.000 0.198 259 K C 1.700 178.187 176.600 -0.189 0.000 1.044 259 K CA 0.373 56.339 56.287 -0.536 0.000 0.973 259 K CB 0.308 32.363 32.500 -0.741 0.000 0.767 259 K HN 0.255 nan 8.250 nan 0.000 0.475 260 R N 0.632 120.958 120.500 -0.291 0.000 2.466 260 R HA 0.136 4.474 4.340 -0.003 0.000 0.279 260 R C -0.064 176.073 176.300 -0.272 0.000 0.976 260 R CA 0.109 56.091 56.100 -0.197 0.000 1.081 260 R CB 0.455 30.636 30.300 -0.198 0.000 1.215 260 R HN 0.093 nan 8.270 nan 0.000 0.546 261 Q N 0.363 119.958 119.800 -0.342 0.000 2.451 261 Q HA 0.274 4.612 4.340 -0.003 0.000 0.281 261 Q C -0.071 175.894 176.000 -0.060 0.000 1.099 261 Q CA -0.794 54.813 55.803 -0.327 0.000 0.806 261 Q CB 2.278 30.494 28.738 -0.870 0.000 1.419 261 Q HN -0.007 nan 8.270 nan 0.000 0.427 262 V N -1.453 118.505 119.914 0.072 0.000 3.319 262 V HA 0.340 4.458 4.120 -0.003 0.000 0.303 262 V C -2.163 174.098 176.094 0.278 0.000 1.094 262 V CA -1.526 60.881 62.300 0.179 0.000 1.106 262 V CB -0.846 31.082 31.823 0.173 0.000 1.099 262 V HN 0.575 nan 8.190 nan 0.000 0.476 263 P HA 0.209 nan 4.420 nan 0.000 0.264 263 P C -0.234 177.273 177.300 0.345 0.000 1.179 263 P CA 0.688 63.977 63.100 0.314 0.000 0.763 263 P CB 0.070 31.910 31.700 0.234 0.000 0.806 264 A N 2.781 125.810 122.820 0.348 0.000 2.388 264 A HA 0.522 4.840 4.320 -0.003 0.000 0.257 264 A C 0.505 178.128 177.584 0.064 0.000 1.095 264 A CA 0.197 52.373 52.037 0.231 0.000 0.791 264 A CB -0.066 18.869 19.000 -0.109 0.000 1.029 264 A HN 0.580 nan 8.150 nan 0.000 0.489 265 S N 1.752 117.531 115.700 0.133 0.000 2.667 265 S HA 0.468 4.936 4.470 -0.003 0.000 0.292 265 S C 0.810 175.509 174.600 0.164 0.000 1.126 265 S CA -0.099 58.186 58.200 0.141 0.000 0.881 265 S CB 1.114 64.500 63.200 0.309 0.000 1.132 265 S HN 1.077 nan 8.310 nan 0.000 0.492 266 M N -0.282 119.317 119.600 -0.001 0.000 2.629 266 M HA 0.164 4.642 4.480 -0.003 0.000 0.257 266 M C 0.048 176.227 176.300 -0.201 0.000 1.071 266 M CA 1.448 56.705 55.300 -0.072 0.000 1.077 266 M CB -1.019 31.388 32.600 -0.321 0.000 1.423 266 M HN 0.575 nan 8.290 nan 0.000 0.508 267 F N 0.773 120.819 119.950 0.160 0.000 2.776 267 F HA 0.242 4.767 4.527 -0.003 0.000 0.300 267 F C 0.412 176.264 175.800 0.085 0.000 1.116 267 F CA -0.475 57.585 58.000 0.099 0.000 1.375 267 F CB -0.132 38.919 39.000 0.085 0.000 1.109 267 F HN 0.107 nan 8.300 nan 0.000 0.585 268 D N 0.785 121.346 120.400 0.269 0.000 2.255 268 D HA 0.052 4.690 4.640 -0.003 0.000 0.249 268 D C 0.487 176.665 176.300 -0.202 0.000 1.078 268 D CA 0.061 54.150 54.000 0.148 0.000 0.896 268 D CB 1.424 42.360 40.800 0.225 0.000 1.194 268 D HN 0.105 nan 8.370 nan 0.000 0.429 269 D N 0.939 121.243 120.400 -0.160 0.000 2.338 269 D HA -0.041 4.597 4.640 -0.003 0.000 0.208 269 D C 2.168 178.278 176.300 -0.316 0.000 0.997 269 D CA 0.126 53.943 54.000 -0.304 0.000 0.880 269 D CB 0.142 40.878 40.800 -0.107 0.000 0.980 269 D HN 0.652 nan 8.370 nan 0.000 0.509 270 W N 2.135 123.399 121.300 -0.061 0.000 2.321 270 W HA -0.189 4.469 4.660 -0.003 0.000 0.306 270 W C 1.845 178.380 176.519 0.027 0.000 1.217 270 W CA 0.845 58.192 57.345 0.004 0.000 1.257 270 W CB -1.601 27.906 29.460 0.079 0.000 1.145 270 W HN 0.147 nan 8.180 nan 0.000 0.509 271 W N 2.004 122.849 121.300 -0.759 0.000 2.467 271 W HA 0.061 4.719 4.660 -0.003 0.000 0.275 271 W C 1.656 178.023 176.519 -0.253 0.000 1.239 271 W CA 0.949 57.937 57.345 -0.595 0.000 1.266 271 W CB -1.160 27.649 29.460 -1.086 0.000 1.112 271 W HN -0.040 nan 8.180 nan 0.000 0.576 272 K N 1.035 120.791 120.400 -1.073 0.000 2.103 272 K HA -0.037 4.281 4.320 -0.003 0.000 0.204 272 K C 2.283 178.674 176.600 -0.348 0.000 1.052 272 K CA 1.379 57.128 56.287 -0.896 0.000 0.945 272 K CB -0.313 31.549 32.500 -1.063 0.000 0.722 272 K HN 0.159 nan 8.250 nan 0.000 0.443 273 L N 1.078 122.160 121.223 -0.234 0.000 2.109 273 L HA -0.021 4.317 4.340 -0.003 0.000 0.207 273 L C 1.114 177.987 176.870 0.004 0.000 1.086 273 L CA -0.105 54.689 54.840 -0.077 0.000 0.760 273 L CB -0.459 41.592 42.059 -0.013 0.000 0.910 273 L HN 0.074 nan 8.230 nan 0.000 0.437 274 A N 0.054 122.910 122.820 0.061 0.000 2.511 274 A HA 0.324 4.642 4.320 -0.003 0.000 0.242 274 A C 1.247 178.881 177.584 0.084 0.000 1.069 274 A CA 0.569 52.676 52.037 0.118 0.000 0.763 274 A CB 0.462 19.592 19.000 0.217 0.000 1.001 274 A HN 0.343 nan 8.150 nan 0.000 0.498 275 A N 1.934 124.799 122.820 0.076 0.000 2.123 275 A HA 0.517 4.835 4.320 -0.003 0.000 0.214 275 A C 1.032 178.658 177.584 0.071 0.000 1.152 275 A CA 1.412 53.485 52.037 0.059 0.000 0.728 275 A CB -0.300 18.728 19.000 0.047 0.000 0.814 275 A HN 2.422 nan 8.150 nan 0.000 0.464 276 A N -1.303 121.571 122.820 0.090 0.000 2.590 276 A HA 0.607 4.925 4.320 -0.003 0.000 0.296 276 A C -1.366 176.285 177.584 0.112 0.000 1.050 276 A CA -0.501 51.590 52.037 0.090 0.000 0.697 276 A CB 0.411 19.450 19.000 0.064 0.000 1.277 276 A HN 0.279 nan 8.150 nan 0.000 0.411 277 L N 0.666 121.958 121.223 0.115 0.000 2.354 277 L HA 0.746 5.083 4.340 -0.003 0.000 0.264 277 L C -0.149 176.763 176.870 0.070 0.000 1.008 277 L CA -0.518 54.397 54.840 0.125 0.000 0.819 277 L CB 2.387 44.555 42.059 0.182 0.000 1.339 277 L HN 0.879 nan 8.230 nan 0.000 0.420 278 E N 0.638 120.856 120.200 0.030 0.000 2.216 278 E HA 0.282 4.630 4.350 -0.003 0.000 0.260 278 E C -0.419 176.119 176.600 -0.103 0.000 0.880 278 E CA -0.386 56.011 56.400 -0.005 0.000 0.765 278 E CB 1.007 30.712 29.700 0.008 0.000 1.174 278 E HN 0.650 nan 8.360 nan 0.000 0.417 279 H N 2.657 121.552 119.070 -0.292 0.000 2.604 279 H HA 0.129 4.683 4.556 -0.004 0.000 0.273 279 H C 0.160 175.187 175.328 -0.500 0.000 0.971 279 H CA 0.349 56.106 56.048 -0.485 0.000 1.249 279 H CB 0.809 30.089 29.762 -0.804 0.000 1.449 279 H HN 0.499 nan 8.280 nan 0.000 0.512 280 H N 0.000 119.139 119.070 0.115 0.000 2.539 280 H HA 0.000 4.554 4.556 -0.004 0.000 0.296 280 H CA 0.000 56.088 56.048 0.066 0.000 1.023 280 H CB 0.000 29.794 29.762 0.054 0.000 1.292 280 H HN 0.000 nan 8.280 nan 0.000 0.496