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 2f23_1_B DATA FIRST_RESID 3 DATA SEQUENCE REVKLTKAGY ERLMQQLERE RERLQEATKI LQELMESSDD YDDSGLEAAK DATA SEQUENCE QEKARIEARI DSLEDILSRA VILEEGSGEV IGLGSVVELE DPLSGERLSV DATA SEQUENCE QVVSPAEANV LDTPMKISDA SPMGKALLGH RVGDVLSLDT PKGKREFRVV DATA SEQUENCE AIHG 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.312 176.300 0.021 0.000 0.893 3 R CA 0.000 56.111 56.100 0.018 0.000 0.921 3 R CB 0.000 30.312 30.300 0.020 0.000 0.687 4 E N 1.407 121.621 120.200 0.022 0.000 2.383 4 E HA 0.351 4.701 4.350 -0.000 0.000 0.264 4 E C -0.940 175.678 176.600 0.030 0.000 1.050 4 E CA -0.700 55.715 56.400 0.025 0.000 0.896 4 E CB 1.418 31.132 29.700 0.024 0.000 0.982 4 E HN 0.148 nan 8.360 nan 0.000 0.424 5 V N 3.101 123.036 119.914 0.036 0.000 2.357 5 V HA 0.187 4.307 4.120 -0.000 0.000 0.281 5 V C -0.386 175.738 176.094 0.050 0.000 1.015 5 V CA -0.858 61.468 62.300 0.042 0.000 0.827 5 V CB 0.977 32.827 31.823 0.044 0.000 1.018 5 V HN 0.606 nan 8.190 nan 0.000 0.432 6 K N 5.298 125.726 120.400 0.047 0.000 2.249 6 K HA 0.745 5.065 4.320 -0.000 0.000 0.280 6 K C -0.965 175.673 176.600 0.062 0.000 1.033 6 K CA -0.269 56.047 56.287 0.050 0.000 0.946 6 K CB 1.364 33.889 32.500 0.042 0.000 1.005 6 K HN 0.464 nan 8.250 nan 0.000 0.469 7 L N 1.717 122.984 121.223 0.073 0.000 2.445 7 L HA 0.324 4.664 4.340 -0.000 0.000 0.262 7 L C 0.199 177.118 176.870 0.081 0.000 0.974 7 L CA -0.934 53.963 54.840 0.094 0.000 0.822 7 L CB 2.440 44.594 42.059 0.159 0.000 1.339 7 L HN 0.771 nan 8.230 nan 0.000 0.409 8 T N -2.512 112.090 114.554 0.080 0.000 2.847 8 T HA 0.182 4.532 4.350 -0.000 0.000 0.279 8 T C 0.920 175.669 174.700 0.081 0.000 0.984 8 T CA -0.606 61.534 62.100 0.066 0.000 0.988 8 T CB 1.679 70.587 68.868 0.067 0.000 1.040 8 T HN 0.722 nan 8.240 nan 0.000 0.528 9 K N 0.384 120.816 120.400 0.053 0.000 2.063 9 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 9 K C 2.374 179.035 176.600 0.100 0.000 1.048 9 K CA 1.460 57.780 56.287 0.054 0.000 0.928 9 K CB -0.891 31.623 32.500 0.024 0.000 0.713 9 K HN 0.713 nan 8.250 nan 0.000 0.442 10 A N 0.668 123.538 122.820 0.083 0.000 1.933 10 A HA -0.053 4.267 4.320 -0.000 0.000 0.218 10 A C 2.374 180.009 177.584 0.085 0.000 1.175 10 A CA 1.824 53.910 52.037 0.081 0.000 0.628 10 A CB -1.126 17.920 19.000 0.076 0.000 0.814 10 A HN 0.579 nan 8.150 nan 0.000 0.444 11 G N -1.920 106.934 108.800 0.091 0.000 2.402 11 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.216 11 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.216 11 G C 1.558 176.510 174.900 0.087 0.000 1.162 11 G CA 1.162 46.306 45.100 0.073 0.000 0.777 11 G HN 0.579 nan 8.290 nan 0.000 0.539 12 Y N 1.423 121.729 120.300 0.009 0.000 2.145 12 Y HA -0.092 4.458 4.550 0.000 0.000 0.286 12 Y C 2.838 178.740 175.900 0.003 0.000 1.145 12 Y CA 2.205 60.308 58.100 0.005 0.000 1.148 12 Y CB 0.017 38.481 38.460 0.007 0.000 0.981 12 Y HN 0.334 nan 8.280 nan 0.000 0.507 13 E N -0.159 120.174 120.200 0.222 0.000 2.110 13 E HA -0.254 4.096 4.350 -0.000 0.000 0.193 13 E C 2.285 178.895 176.600 0.017 0.000 0.988 13 E CA 1.097 57.572 56.400 0.126 0.000 0.804 13 E CB -0.228 29.545 29.700 0.120 0.000 0.745 13 E HN 0.430 nan 8.360 nan 0.000 0.458 14 R N 0.952 121.457 120.500 0.009 0.000 2.075 14 R HA -0.106 4.234 4.340 -0.000 0.000 0.232 14 R C 2.325 178.589 176.300 -0.060 0.000 1.126 14 R CA 0.953 57.042 56.100 -0.019 0.000 0.963 14 R CB -0.111 30.181 30.300 -0.013 0.000 0.858 14 R HN 0.155 nan 8.270 nan 0.000 0.435 15 L N 0.100 121.263 121.223 -0.099 0.000 2.093 15 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 15 L C 2.576 179.337 176.870 -0.180 0.000 1.085 15 L CA 0.792 55.546 54.840 -0.143 0.000 0.755 15 L CB -0.273 41.681 42.059 -0.176 0.000 0.904 15 L HN 0.297 nan 8.230 nan 0.000 0.435 16 M N -0.216 119.240 119.600 -0.240 0.000 2.175 16 M HA -0.186 4.294 4.480 -0.000 0.000 0.264 16 M C 2.198 178.439 176.300 -0.097 0.000 1.063 16 M CA 1.773 56.950 55.300 -0.206 0.000 1.119 16 M CB -0.304 32.170 32.600 -0.210 0.000 1.377 16 M HN 0.131 nan 8.290 nan 0.000 0.415 17 Q N -0.747 119.014 119.800 -0.066 0.000 2.084 17 Q HA -0.248 4.092 4.340 -0.000 0.000 0.202 17 Q C 2.184 178.158 176.000 -0.044 0.000 0.978 17 Q CA 1.838 57.618 55.803 -0.038 0.000 0.844 17 Q CB -0.357 28.368 28.738 -0.022 0.000 0.898 17 Q HN 0.697 nan 8.270 nan 0.000 0.426 18 Q N 0.535 120.300 119.800 -0.057 0.000 2.084 18 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 18 Q C 2.100 178.067 176.000 -0.056 0.000 0.978 18 Q CA 0.922 56.692 55.803 -0.055 0.000 0.844 18 Q CB -0.006 28.694 28.738 -0.064 0.000 0.898 18 Q HN 0.300 nan 8.270 nan 0.000 0.426 19 L N 1.153 122.334 121.223 -0.070 0.000 2.046 19 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 19 L C 1.768 178.611 176.870 -0.046 0.000 1.077 19 L CA 1.924 56.726 54.840 -0.063 0.000 0.747 19 L CB -0.425 41.585 42.059 -0.081 0.000 0.896 19 L HN 0.214 nan 8.230 nan 0.000 0.432 20 E N -0.674 119.501 120.200 -0.041 0.000 2.110 20 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 20 E C 2.257 178.843 176.600 -0.024 0.000 0.988 20 E CA 1.209 57.593 56.400 -0.027 0.000 0.804 20 E CB -0.091 29.597 29.700 -0.021 0.000 0.745 20 E HN 0.528 nan 8.360 nan 0.000 0.458 21 R N 0.554 121.038 120.500 -0.027 0.000 2.073 21 R HA -0.079 4.261 4.340 -0.000 0.000 0.229 21 R C 2.159 178.444 176.300 -0.024 0.000 1.120 21 R CA 0.800 56.886 56.100 -0.023 0.000 0.967 21 R CB -0.025 30.261 30.300 -0.025 0.000 0.862 21 R HN 0.084 nan 8.270 nan 0.000 0.436 22 E N 0.740 120.922 120.200 -0.030 0.000 2.153 22 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 22 E C 1.959 178.545 176.600 -0.024 0.000 0.988 22 E CA 1.044 57.427 56.400 -0.029 0.000 0.811 22 E CB -0.071 29.608 29.700 -0.035 0.000 0.746 22 E HN 0.313 nan 8.360 nan 0.000 0.466 23 R N 0.629 121.116 120.500 -0.023 0.000 2.092 23 R HA -0.079 4.261 4.340 -0.000 0.000 0.231 23 R C 2.252 178.543 176.300 -0.015 0.000 1.119 23 R CA 1.021 57.110 56.100 -0.018 0.000 0.970 23 R CB -0.090 30.200 30.300 -0.017 0.000 0.864 23 R HN 0.269 nan 8.270 nan 0.000 0.440 24 E N 0.208 120.399 120.200 -0.014 0.000 2.072 24 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 24 E C 2.094 178.687 176.600 -0.011 0.000 0.985 24 E CA 0.786 57.179 56.400 -0.011 0.000 0.801 24 E CB 0.032 29.726 29.700 -0.011 0.000 0.750 24 E HN 0.252 nan 8.360 nan 0.000 0.452 25 R N 0.413 120.905 120.500 -0.014 0.000 2.115 25 R HA -0.107 4.233 4.340 -0.000 0.000 0.230 25 R C 2.462 178.755 176.300 -0.012 0.000 1.111 25 R CA 0.608 56.700 56.100 -0.013 0.000 0.976 25 R CB -0.361 29.929 30.300 -0.016 0.000 0.870 25 R HN 0.145 nan 8.270 nan 0.000 0.445 26 L N 1.406 122.621 121.223 -0.013 0.000 2.046 26 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 26 L C 1.980 178.844 176.870 -0.009 0.000 1.077 26 L CA 1.798 56.630 54.840 -0.012 0.000 0.747 26 L CB -0.392 41.659 42.059 -0.013 0.000 0.896 26 L HN -0.039 nan 8.230 nan 0.000 0.432 27 Q N -0.067 119.727 119.800 -0.009 0.000 2.124 27 Q HA -0.231 4.109 4.340 -0.000 0.000 0.202 27 Q C 2.244 178.240 176.000 -0.006 0.000 0.977 27 Q CA 1.928 57.727 55.803 -0.007 0.000 0.850 27 Q CB -0.315 28.419 28.738 -0.007 0.000 0.901 27 Q HN 0.722 nan 8.270 nan 0.000 0.429 28 E N -0.640 119.556 120.200 -0.006 0.000 2.107 28 E HA -0.103 4.247 4.350 -0.000 0.000 0.191 28 E C 1.705 178.302 176.600 -0.005 0.000 0.982 28 E CA 0.805 57.202 56.400 -0.005 0.000 0.809 28 E CB -0.035 29.662 29.700 -0.006 0.000 0.756 28 E HN 0.321 nan 8.360 nan 0.000 0.459 29 A N 0.260 123.076 122.820 -0.006 0.000 1.933 29 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 29 A C 2.322 179.903 177.584 -0.005 0.000 1.175 29 A CA 1.869 53.902 52.037 -0.006 0.000 0.628 29 A CB -0.770 18.226 19.000 -0.007 0.000 0.814 29 A HN 0.310 nan 8.150 nan 0.000 0.444 30 T N 0.040 114.591 114.554 -0.005 0.000 2.777 30 T HA -0.103 4.247 4.350 -0.000 0.000 0.266 30 T C 1.908 176.606 174.700 -0.003 0.000 1.040 30 T CA 1.624 63.721 62.100 -0.004 0.000 1.141 30 T CB -0.171 68.694 68.868 -0.005 0.000 0.868 30 T HN 0.549 nan 8.240 nan 0.000 0.444 31 K N 0.738 121.136 120.400 -0.003 0.000 2.063 31 K HA 0.008 4.328 4.320 -0.000 0.000 0.208 31 K C 2.218 178.817 176.600 -0.001 0.000 1.048 31 K CA 1.188 57.473 56.287 -0.002 0.000 0.928 31 K CB -0.353 32.146 32.500 -0.002 0.000 0.713 31 K HN 0.325 nan 8.250 nan 0.000 0.442 32 I N 0.893 121.462 120.570 -0.001 0.000 2.179 32 I HA -0.277 3.893 4.170 -0.000 0.000 0.242 32 I C 2.372 178.489 176.117 0.001 0.000 1.088 32 I CA 0.736 62.036 61.300 0.000 0.000 1.357 32 I CB -0.248 37.752 38.000 0.000 0.000 1.051 32 I HN 0.128 nan 8.210 nan 0.000 0.409 33 L N 0.732 121.955 121.223 -0.000 0.000 2.046 33 L HA -0.241 4.099 4.340 -0.000 0.000 0.208 33 L C 2.517 179.387 176.870 -0.001 0.000 1.077 33 L CA 1.847 56.687 54.840 -0.000 0.000 0.747 33 L CB -0.719 41.339 42.059 -0.001 0.000 0.896 33 L HN 0.231 nan 8.230 nan 0.000 0.432 34 Q N -0.247 119.552 119.800 -0.002 0.000 2.030 34 Q HA -0.274 4.066 4.340 -0.000 0.000 0.204 34 Q C 2.024 178.023 176.000 -0.002 0.000 0.986 34 Q CA 2.192 57.994 55.803 -0.002 0.000 0.843 34 Q CB -0.393 28.344 28.738 -0.003 0.000 0.904 34 Q HN 0.794 nan 8.270 nan 0.000 0.420 35 E N 0.432 120.631 120.200 -0.001 0.000 2.118 35 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 35 E C 1.804 178.403 176.600 -0.001 0.000 0.992 35 E CA 1.111 57.510 56.400 -0.001 0.000 0.804 35 E CB -0.220 29.480 29.700 0.000 0.000 0.741 35 E HN 0.184 nan 8.360 nan 0.000 0.458 36 L N 0.495 121.719 121.223 0.001 0.000 2.156 36 L HA -0.026 4.313 4.340 -0.000 0.000 0.208 36 L C 2.564 179.433 176.870 -0.002 0.000 1.095 36 L CA 1.540 56.381 54.840 0.002 0.000 0.770 36 L CB -0.410 41.653 42.059 0.006 0.000 0.914 36 L HN 0.220 nan 8.230 nan 0.000 0.439 37 M N -1.396 118.202 119.600 -0.002 0.000 2.123 37 M HA -0.147 4.333 4.480 -0.000 0.000 0.263 37 M C 2.079 178.374 176.300 -0.007 0.000 1.069 37 M CA 1.441 56.739 55.300 -0.004 0.000 1.133 37 M CB -0.350 32.248 32.600 -0.004 0.000 1.356 37 M HN 0.218 nan 8.290 nan 0.000 0.415 38 E N 0.585 120.781 120.200 -0.007 0.000 1.998 38 E HA -0.123 4.226 4.350 -0.000 0.000 0.196 38 E C 0.981 177.574 176.600 -0.012 0.000 1.003 38 E CA 1.474 57.869 56.400 -0.008 0.000 0.829 38 E CB -0.261 29.434 29.700 -0.007 0.000 0.777 38 E HN 0.403 nan 8.360 nan 0.000 0.460 39 S N 1.588 117.281 115.700 -0.012 0.000 4.120 39 S HA 0.098 4.568 4.470 -0.000 0.000 0.215 39 S C 0.274 174.861 174.600 -0.022 0.000 1.347 39 S CA -0.440 57.750 58.200 -0.017 0.000 0.889 39 S CB -0.238 62.954 63.200 -0.014 0.000 1.585 39 S HN 0.160 nan 8.310 nan 0.000 0.447 40 S N 0.827 116.512 115.700 -0.025 0.000 4.085 40 S HA 0.144 4.614 4.470 -0.000 0.000 0.189 40 S C -0.093 174.474 174.600 -0.054 0.000 1.392 40 S CA -0.556 57.626 58.200 -0.030 0.000 0.972 40 S CB -0.950 62.235 63.200 -0.025 0.000 1.482 40 S HN 0.769 nan 8.310 nan 0.000 0.446 41 D N -1.037 119.324 120.400 -0.066 0.000 2.755 41 D HA 0.296 4.936 4.640 -0.000 0.000 0.257 41 D C -0.090 176.102 176.300 -0.180 0.000 1.291 41 D CA -0.587 53.343 54.000 -0.116 0.000 0.836 41 D CB 0.210 40.955 40.800 -0.093 0.000 1.059 41 D HN 0.422 nan 8.370 nan 0.000 0.486 42 D N -0.957 119.360 120.400 -0.139 0.000 2.446 42 D HA 0.232 4.872 4.640 -0.000 0.000 0.288 42 D C 0.067 176.196 176.300 -0.286 0.000 1.195 42 D CA -0.327 53.611 54.000 -0.103 0.000 1.095 42 D CB 0.673 41.499 40.800 0.045 0.000 1.153 42 D HN 0.059 nan 8.370 nan 0.000 0.568 43 Y N -1.319 118.980 120.300 -0.002 0.000 2.512 43 Y HA 0.263 4.813 4.550 -0.000 0.000 0.268 43 Y C -0.060 175.839 175.900 -0.002 0.000 1.102 43 Y CA -0.270 57.828 58.100 -0.002 0.000 1.261 43 Y CB 0.533 38.992 38.460 -0.002 0.000 1.250 43 Y HN 0.295 nan 8.280 nan 0.000 0.506 44 D N -2.097 118.396 120.400 0.154 0.000 2.759 44 D HA 0.097 4.736 4.640 -0.000 0.000 0.321 44 D C -0.623 175.711 176.300 0.056 0.000 1.267 44 D CA -0.375 53.675 54.000 0.084 0.000 0.933 44 D CB 0.922 41.767 40.800 0.075 0.000 1.431 44 D HN -0.170 nan 8.370 nan 0.000 0.504 45 D N -0.407 120.015 120.400 0.036 0.000 2.340 45 D HA 0.102 4.742 4.640 -0.000 0.000 0.217 45 D C 1.305 177.619 176.300 0.023 0.000 1.081 45 D CA 0.177 54.193 54.000 0.025 0.000 0.842 45 D CB 0.462 41.271 40.800 0.016 0.000 0.934 45 D HN 0.195 nan 8.370 nan 0.000 0.511 46 S N 0.277 115.993 115.700 0.027 0.000 2.368 46 S HA -0.114 4.356 4.470 -0.000 0.000 0.225 46 S C 2.111 176.722 174.600 0.018 0.000 1.030 46 S CA 1.254 59.466 58.200 0.019 0.000 0.999 46 S CB -0.247 62.963 63.200 0.017 0.000 0.844 46 S HN 0.439 nan 8.310 nan 0.000 0.459 47 G N 1.430 110.246 108.800 0.026 0.000 2.418 47 G HA2 -0.108 3.851 3.960 -0.000 0.000 0.217 47 G HA3 -0.108 3.851 3.960 -0.000 0.000 0.217 47 G C 1.362 176.271 174.900 0.016 0.000 1.158 47 G CA 0.465 45.579 45.100 0.023 0.000 0.771 47 G HN 0.413 nan 8.290 nan 0.000 0.545 48 L N -0.020 121.213 121.223 0.016 0.000 2.046 48 L HA -0.054 4.285 4.340 -0.000 0.000 0.208 48 L C 2.837 179.712 176.870 0.007 0.000 1.077 48 L CA 1.466 56.312 54.840 0.010 0.000 0.747 48 L CB -0.226 41.838 42.059 0.009 0.000 0.896 48 L HN 0.252 nan 8.230 nan 0.000 0.432 49 E N 0.379 120.584 120.200 0.008 0.000 2.051 49 E HA -0.222 4.127 4.350 -0.000 0.000 0.192 49 E C 2.079 178.681 176.600 0.003 0.000 0.991 49 E CA 1.648 58.051 56.400 0.005 0.000 0.799 49 E CB -0.142 29.561 29.700 0.006 0.000 0.748 49 E HN 0.380 nan 8.360 nan 0.000 0.449 50 A N 0.755 123.577 122.820 0.004 0.000 1.902 50 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 50 A C 2.453 180.037 177.584 0.001 0.000 1.181 50 A CA 2.212 54.250 52.037 0.002 0.000 0.623 50 A CB -1.065 17.937 19.000 0.003 0.000 0.818 50 A HN 0.395 nan 8.150 nan 0.000 0.443 51 A N -0.194 122.627 122.820 0.002 0.000 1.902 51 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 51 A C 2.118 179.701 177.584 -0.001 0.000 1.181 51 A CA 1.785 53.823 52.037 0.001 0.000 0.623 51 A CB -0.420 18.581 19.000 0.003 0.000 0.818 51 A HN 0.542 nan 8.150 nan 0.000 0.443 52 K N -0.755 119.644 120.400 -0.001 0.000 2.097 52 K HA -0.124 4.196 4.320 -0.000 0.000 0.205 52 K C 2.274 178.872 176.600 -0.003 0.000 1.050 52 K CA 1.227 57.513 56.287 -0.002 0.000 0.938 52 K CB -0.134 32.365 32.500 -0.001 0.000 0.718 52 K HN 0.409 nan 8.250 nan 0.000 0.442 53 Q N 0.807 120.605 119.800 -0.003 0.000 2.084 53 Q HA -0.194 4.146 4.340 -0.000 0.000 0.202 53 Q C 2.045 178.041 176.000 -0.007 0.000 0.978 53 Q CA 1.460 57.260 55.803 -0.005 0.000 0.844 53 Q CB -0.129 28.607 28.738 -0.004 0.000 0.898 53 Q HN 0.286 nan 8.270 nan 0.000 0.426 54 E N 1.238 121.434 120.200 -0.006 0.000 2.106 54 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 54 E C 1.865 178.459 176.600 -0.009 0.000 0.984 54 E CA 1.383 57.778 56.400 -0.008 0.000 0.806 54 E CB -0.048 29.648 29.700 -0.007 0.000 0.750 54 E HN 0.235 nan 8.360 nan 0.000 0.458 55 K N -0.325 120.070 120.400 -0.008 0.000 2.026 55 K HA -0.102 4.218 4.320 -0.000 0.000 0.208 55 K C 2.042 178.636 176.600 -0.010 0.000 1.048 55 K CA 1.334 57.616 56.287 -0.008 0.000 0.929 55 K CB -0.317 32.179 32.500 -0.007 0.000 0.713 55 K HN 0.173 nan 8.250 nan 0.000 0.439 56 A N 1.470 124.284 122.820 -0.009 0.000 1.933 56 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 56 A C 2.146 179.722 177.584 -0.013 0.000 1.175 56 A CA 1.569 53.600 52.037 -0.010 0.000 0.628 56 A CB -0.592 18.404 19.000 -0.008 0.000 0.814 56 A HN 0.412 nan 8.150 nan 0.000 0.444 57 R N -0.187 120.305 120.500 -0.014 0.000 2.083 57 R HA -0.126 4.214 4.340 -0.000 0.000 0.237 57 R C 1.906 178.194 176.300 -0.020 0.000 1.137 57 R CA 2.007 58.097 56.100 -0.017 0.000 0.951 57 R CB -0.412 29.878 30.300 -0.017 0.000 0.851 57 R HN 0.566 nan 8.270 nan 0.000 0.434 58 I N 0.595 121.154 120.570 -0.019 0.000 2.252 58 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 58 I C 2.049 178.153 176.117 -0.022 0.000 1.102 58 I CA 1.358 62.645 61.300 -0.021 0.000 1.385 58 I CB -0.322 37.667 38.000 -0.019 0.000 1.064 58 I HN 0.273 nan 8.210 nan 0.000 0.414 59 E N 1.228 121.417 120.200 -0.018 0.000 2.118 59 E HA -0.228 4.121 4.350 -0.000 0.000 0.195 59 E C 2.373 178.961 176.600 -0.019 0.000 0.992 59 E CA 1.340 57.730 56.400 -0.017 0.000 0.804 59 E CB -0.223 29.469 29.700 -0.013 0.000 0.741 59 E HN 0.535 nan 8.360 nan 0.000 0.458 60 A N 1.848 124.656 122.820 -0.020 0.000 1.902 60 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 60 A C 2.074 179.642 177.584 -0.028 0.000 1.181 60 A CA 1.180 53.204 52.037 -0.022 0.000 0.623 60 A CB -0.351 18.637 19.000 -0.021 0.000 0.818 60 A HN 0.084 nan 8.150 nan 0.000 0.443 61 R N -0.317 120.164 120.500 -0.032 0.000 2.073 61 R HA -0.060 4.279 4.340 -0.000 0.000 0.234 61 R C 2.031 178.307 176.300 -0.040 0.000 1.134 61 R CA 1.568 57.644 56.100 -0.040 0.000 0.952 61 R CB -0.784 29.491 30.300 -0.042 0.000 0.850 61 R HN 0.569 nan 8.270 nan 0.000 0.433 62 I N 1.440 121.989 120.570 -0.035 0.000 2.226 62 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 62 I C 2.258 178.356 176.117 -0.032 0.000 1.100 62 I CA 1.663 62.942 61.300 -0.034 0.000 1.374 62 I CB -0.411 37.573 38.000 -0.027 0.000 1.057 62 I HN 0.149 nan 8.210 nan 0.000 0.413 63 D N 0.436 120.820 120.400 -0.026 0.000 2.123 63 D HA -0.169 4.471 4.640 -0.000 0.000 0.196 63 D C 2.201 178.487 176.300 -0.024 0.000 0.992 63 D CA 1.627 55.614 54.000 -0.022 0.000 0.833 63 D CB 0.150 40.940 40.800 -0.017 0.000 0.954 63 D HN 0.138 nan 8.370 nan 0.000 0.455 64 S N -0.566 115.117 115.700 -0.029 0.000 2.355 64 S HA -0.067 4.403 4.470 -0.000 0.000 0.222 64 S C 2.076 176.652 174.600 -0.039 0.000 1.031 64 S CA 0.604 58.785 58.200 -0.032 0.000 0.993 64 S CB -0.313 62.864 63.200 -0.038 0.000 0.859 64 S HN 0.296 nan 8.310 nan 0.000 0.453 65 L N 1.312 122.505 121.223 -0.050 0.000 2.046 65 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 65 L C 2.582 179.414 176.870 -0.064 0.000 1.077 65 L CA 1.339 56.139 54.840 -0.065 0.000 0.747 65 L CB -0.565 41.450 42.059 -0.074 0.000 0.896 65 L HN 0.346 nan 8.230 nan 0.000 0.432 66 E N -0.362 119.810 120.200 -0.047 0.000 2.110 66 E HA -0.261 4.089 4.350 -0.000 0.000 0.193 66 E C 1.801 178.388 176.600 -0.022 0.000 0.988 66 E CA 1.245 57.623 56.400 -0.036 0.000 0.804 66 E CB -0.114 29.572 29.700 -0.024 0.000 0.745 66 E HN 0.468 nan 8.360 nan 0.000 0.458 67 D N 1.064 121.452 120.400 -0.019 0.000 2.084 67 D HA -0.165 4.475 4.640 -0.000 0.000 0.194 67 D C 2.038 178.336 176.300 -0.003 0.000 0.990 67 D CA 1.032 55.028 54.000 -0.008 0.000 0.826 67 D CB -0.017 40.778 40.800 -0.008 0.000 0.971 67 D HN 0.151 nan 8.370 nan 0.000 0.453 68 I N 0.582 121.144 120.570 -0.014 0.000 2.179 68 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 68 I C 2.690 178.808 176.117 0.001 0.000 1.088 68 I CA 0.653 61.949 61.300 -0.007 0.000 1.357 68 I CB -0.228 37.758 38.000 -0.023 0.000 1.051 68 I HN 0.063 nan 8.210 nan 0.000 0.409 69 L N 0.438 121.638 121.223 -0.039 0.000 2.093 69 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 69 L C 2.790 179.709 176.870 0.080 0.000 1.085 69 L CA 1.618 56.430 54.840 -0.046 0.000 0.755 69 L CB -0.590 41.349 42.059 -0.200 0.000 0.904 69 L HN 0.360 nan 8.230 nan 0.000 0.435 70 S N -0.223 115.504 115.700 0.045 0.000 2.423 70 S HA -0.131 4.339 4.470 -0.000 0.000 0.231 70 S C 1.893 176.532 174.600 0.064 0.000 1.014 70 S CA 0.598 58.834 58.200 0.060 0.000 0.965 70 S CB -0.242 62.977 63.200 0.032 0.000 0.785 70 S HN 0.435 nan 8.310 nan 0.000 0.495 71 R N 1.108 121.642 120.500 0.057 0.000 2.362 71 R HA 0.455 4.795 4.340 -0.000 0.000 0.227 71 R C 0.593 176.932 176.300 0.064 0.000 0.905 71 R CA 0.310 56.440 56.100 0.050 0.000 1.067 71 R CB 0.097 30.417 30.300 0.034 0.000 1.078 71 R HN 0.442 nan 8.270 nan 0.000 0.516 72 A N 1.556 124.437 122.820 0.101 0.000 2.498 72 A HA 0.176 4.496 4.320 -0.000 0.000 0.239 72 A C -0.010 177.622 177.584 0.081 0.000 1.068 72 A CA -0.012 52.098 52.037 0.121 0.000 0.766 72 A CB 0.668 19.814 19.000 0.242 0.000 1.003 72 A HN 0.084 nan 8.150 nan 0.000 0.497 73 V N 5.340 125.289 119.914 0.057 0.000 2.384 73 V HA 0.412 4.532 4.120 -0.000 0.000 0.287 73 V C -0.505 175.599 176.094 0.017 0.000 1.020 73 V CA -0.956 61.359 62.300 0.024 0.000 0.850 73 V CB 0.984 32.819 31.823 0.021 0.000 0.987 73 V HN 0.680 nan 8.190 nan 0.000 0.436 74 I N 7.725 128.282 120.570 -0.021 0.000 2.452 74 I HA 0.232 4.402 4.170 -0.000 0.000 0.287 74 I C 0.427 176.536 176.117 -0.015 0.000 1.079 74 I CA 0.177 61.457 61.300 -0.034 0.000 1.387 74 I CB 0.915 38.852 38.000 -0.106 0.000 1.404 74 I HN 0.503 nan 8.210 nan 0.000 0.522 75 L N 5.368 126.594 121.223 0.005 0.000 2.417 75 L HA 0.198 4.538 4.340 -0.000 0.000 0.268 75 L C 1.033 177.904 176.870 0.002 0.000 1.158 75 L CA -0.300 54.545 54.840 0.008 0.000 0.819 75 L CB 0.428 42.500 42.059 0.021 0.000 1.112 75 L HN 0.590 nan 8.230 nan 0.000 0.458 76 E N 2.053 122.253 120.200 0.001 0.000 2.413 76 E HA -0.019 4.331 4.350 -0.000 0.000 0.263 76 E C -0.383 176.220 176.600 0.004 0.000 1.015 76 E CA -0.623 55.776 56.400 -0.001 0.000 0.916 76 E CB 0.686 30.385 29.700 -0.001 0.000 0.947 76 E HN 0.356 nan 8.360 nan 0.000 0.440 77 E N 1.850 122.052 120.200 0.003 0.000 2.452 77 E HA 0.013 4.363 4.350 -0.000 0.000 0.261 77 E C 0.702 177.307 176.600 0.007 0.000 0.987 77 E CA 1.123 57.527 56.400 0.008 0.000 0.926 77 E CB 0.939 30.642 29.700 0.005 0.000 0.934 77 E HN 0.880 nan 8.360 nan 0.000 0.452 78 G N 2.613 111.420 108.800 0.011 0.000 2.179 78 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.260 78 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.260 78 G C 0.974 175.880 174.900 0.009 0.000 0.977 78 G CA 0.963 46.068 45.100 0.008 0.000 0.641 78 G HN 0.574 nan 8.290 nan 0.000 0.533 79 S N -0.294 115.413 115.700 0.012 0.000 2.470 79 S HA 0.471 4.940 4.470 -0.000 0.000 0.222 79 S C 1.582 176.193 174.600 0.017 0.000 1.024 79 S CA 1.050 59.258 58.200 0.012 0.000 0.931 79 S CB 0.166 63.372 63.200 0.011 0.000 0.791 79 S HN 1.675 nan 8.310 nan 0.000 0.513 80 G N 1.656 110.470 108.800 0.023 0.000 2.380 80 G HA2 0.371 4.331 3.960 -0.000 0.000 0.242 80 G HA3 0.371 4.331 3.960 -0.000 0.000 0.242 80 G C -0.502 174.414 174.900 0.027 0.000 1.298 80 G CA -0.400 44.718 45.100 0.029 0.000 0.878 80 G HN 0.394 nan 8.290 nan 0.000 0.542 81 E N -0.076 120.141 120.200 0.028 0.000 2.437 81 E HA 0.221 4.571 4.350 -0.000 0.000 0.263 81 E C 0.285 176.902 176.600 0.028 0.000 1.030 81 E CA 0.119 56.535 56.400 0.027 0.000 0.934 81 E CB 0.986 30.705 29.700 0.031 0.000 0.943 81 E HN 0.200 nan 8.360 nan 0.000 0.444 82 V N 3.730 123.656 119.914 0.021 0.000 2.547 82 V HA 0.274 4.394 4.120 -0.000 0.000 0.299 82 V C 0.268 176.372 176.094 0.015 0.000 1.040 82 V CA -0.680 61.630 62.300 0.017 0.000 0.913 82 V CB 1.351 33.176 31.823 0.004 0.000 0.992 82 V HN 0.538 nan 8.190 nan 0.000 0.449 83 I N 4.245 124.827 120.570 0.021 0.000 2.363 83 I HA 0.428 4.598 4.170 -0.000 0.000 0.292 83 I C 0.967 177.086 176.117 0.004 0.000 1.075 83 I CA 0.591 61.900 61.300 0.014 0.000 1.333 83 I CB 0.503 38.522 38.000 0.031 0.000 1.415 83 I HN 0.767 nan 8.210 nan 0.000 0.502 84 G N 5.768 114.568 108.800 -0.001 0.000 2.932 84 G HA2 0.539 4.499 3.960 -0.000 0.000 0.283 84 G HA3 0.539 4.499 3.960 -0.000 0.000 0.283 84 G C -1.056 173.841 174.900 -0.005 0.000 1.336 84 G CA -0.872 44.226 45.100 -0.004 0.000 1.056 84 G HN 0.406 nan 8.290 nan 0.000 0.522 85 L N 0.816 122.036 121.223 -0.005 0.000 2.477 85 L HA 0.461 4.801 4.340 -0.000 0.000 0.272 85 L C 1.359 178.226 176.870 -0.005 0.000 1.157 85 L CA 1.931 56.767 54.840 -0.006 0.000 0.889 85 L CB 0.347 42.403 42.059 -0.005 0.000 1.158 85 L HN 1.458 nan 8.230 nan 0.000 0.473 86 G N 2.318 111.113 108.800 -0.008 0.000 2.213 86 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.226 86 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.226 86 G C 0.483 175.379 174.900 -0.008 0.000 0.992 86 G CA 0.104 45.200 45.100 -0.006 0.000 0.632 86 G HN 0.792 nan 8.290 nan 0.000 0.511 87 S N 0.117 115.809 115.700 -0.012 0.000 2.549 87 S HA 0.437 4.906 4.470 -0.000 0.000 0.286 87 S C 0.513 175.080 174.600 -0.056 0.000 1.314 87 S CA -0.003 58.185 58.200 -0.020 0.000 1.062 87 S CB 1.912 65.102 63.200 -0.017 0.000 0.865 87 S HN 0.695 nan 8.310 nan 0.000 0.498 88 V N 4.957 124.816 119.914 -0.091 0.000 2.350 88 V HA 0.321 4.441 4.120 -0.000 0.000 0.276 88 V C -0.112 175.793 176.094 -0.315 0.000 1.028 88 V CA -0.465 61.708 62.300 -0.212 0.000 0.860 88 V CB 1.122 32.782 31.823 -0.272 0.000 0.990 88 V HN 0.657 nan 8.190 nan 0.000 0.453 89 V N 4.600 124.371 119.914 -0.238 0.000 2.513 89 V HA 0.518 4.638 4.120 -0.000 0.000 0.299 89 V C -0.207 175.774 176.094 -0.189 0.000 1.035 89 V CA -0.844 61.342 62.300 -0.190 0.000 0.889 89 V CB 2.040 33.794 31.823 -0.116 0.000 0.988 89 V HN 0.735 nan 8.190 nan 0.000 0.440 90 E N 4.705 124.822 120.200 -0.138 0.000 2.134 90 E HA 0.597 4.947 4.350 -0.000 0.000 0.278 90 E C -0.962 175.608 176.600 -0.050 0.000 0.959 90 E CA -0.237 56.114 56.400 -0.083 0.000 0.783 90 E CB 2.041 31.728 29.700 -0.021 0.000 1.095 90 E HN 0.505 nan 8.360 nan 0.000 0.399 91 L N 1.578 122.762 121.223 -0.065 0.000 2.333 91 L HA 0.515 4.854 4.340 -0.000 0.000 0.269 91 L C 0.160 177.110 176.870 0.133 0.000 1.010 91 L CA -0.707 54.125 54.840 -0.014 0.000 0.818 91 L CB 1.908 43.814 42.059 -0.256 0.000 1.306 91 L HN 0.381 nan 8.230 nan 0.000 0.430 92 E N 1.305 121.662 120.200 0.262 0.000 2.274 92 E HA 0.112 4.461 4.350 -0.000 0.000 0.269 92 E C -1.669 175.061 176.600 0.216 0.000 0.891 92 E CA -0.710 55.834 56.400 0.241 0.000 0.784 92 E CB 1.917 31.685 29.700 0.112 0.000 1.225 92 E HN 0.514 nan 8.360 nan 0.000 0.412 93 D N 6.239 126.696 120.400 0.096 0.000 2.358 93 D HA 0.045 4.685 4.640 -0.000 0.000 0.258 93 D C -1.387 174.844 176.300 -0.115 0.000 1.223 93 D CA -1.961 51.892 54.000 -0.245 0.000 0.886 93 D CB 1.425 41.998 40.800 -0.378 0.000 1.120 93 D HN 0.278 nan 8.370 nan 0.000 0.482 94 P HA -0.115 nan 4.420 nan 0.000 0.225 94 P C 1.407 178.661 177.300 -0.075 0.000 1.148 94 P CA 0.772 63.830 63.100 -0.071 0.000 0.779 94 P CB 0.505 32.162 31.700 -0.071 0.000 0.780 95 L N -0.101 121.061 121.223 -0.102 0.000 2.185 95 L HA 0.001 4.341 4.340 -0.000 0.000 0.198 95 L C 2.775 179.605 176.870 -0.066 0.000 1.079 95 L CA 1.646 56.436 54.840 -0.084 0.000 0.780 95 L CB -1.039 40.961 42.059 -0.099 0.000 0.955 95 L HN 0.014 nan 8.230 nan 0.000 0.462 96 S N -0.711 114.943 115.700 -0.076 0.000 2.458 96 S HA 0.129 4.599 4.470 -0.000 0.000 0.223 96 S C 1.618 176.202 174.600 -0.026 0.000 1.019 96 S CA 0.546 58.717 58.200 -0.048 0.000 0.937 96 S CB 0.450 63.620 63.200 -0.051 0.000 0.788 96 S HN 0.544 nan 8.310 nan 0.000 0.511 97 G N 1.083 109.868 108.800 -0.026 0.000 2.176 97 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.253 97 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.253 97 G C -0.265 174.651 174.900 0.027 0.000 0.979 97 G CA 0.090 45.191 45.100 0.002 0.000 0.641 97 G HN 0.613 nan 8.290 nan 0.000 0.530 98 E N 0.251 120.470 120.200 0.031 0.000 2.415 98 E HA 0.363 4.713 4.350 -0.000 0.000 0.263 98 E C 0.645 177.329 176.600 0.140 0.000 0.995 98 E CA -0.108 56.337 56.400 0.075 0.000 0.915 98 E CB 0.595 30.344 29.700 0.081 0.000 0.951 98 E HN 0.328 nan 8.360 nan 0.000 0.449 99 R N 2.709 123.276 120.500 0.110 0.000 2.540 99 R HA 0.505 4.845 4.340 -0.000 0.000 0.287 99 R C -1.676 174.670 176.300 0.077 0.000 0.980 99 R CA -0.656 55.504 56.100 0.100 0.000 0.966 99 R CB 0.669 31.003 30.300 0.057 0.000 1.106 99 R HN 0.407 nan 8.270 nan 0.000 0.480 100 L N 1.924 123.155 121.223 0.013 0.000 2.505 100 L HA 0.492 4.832 4.340 -0.000 0.000 0.266 100 L C -1.440 175.353 176.870 -0.129 0.000 0.954 100 L CA 0.056 54.844 54.840 -0.086 0.000 0.852 100 L CB 2.374 44.288 42.059 -0.240 0.000 1.282 100 L HN 0.674 nan 8.230 nan 0.000 0.403 101 S N 4.244 119.883 115.700 -0.102 0.000 2.433 101 S HA 0.865 5.335 4.470 -0.000 0.000 0.310 101 S C -0.736 173.788 174.600 -0.127 0.000 1.097 101 S CA -0.126 58.007 58.200 -0.111 0.000 1.103 101 S CB 0.676 63.835 63.200 -0.069 0.000 0.992 101 S HN 1.004 nan 8.310 nan 0.000 0.469 102 V N 2.878 122.702 119.914 -0.151 0.000 3.040 102 V HA 0.750 4.870 4.120 -0.000 0.000 0.312 102 V C -1.121 174.901 176.094 -0.119 0.000 1.115 102 V CA -0.864 61.357 62.300 -0.131 0.000 0.998 102 V CB 1.753 33.484 31.823 -0.153 0.000 1.042 102 V HN 0.874 nan 8.190 nan 0.000 0.433 103 Q N 1.464 121.211 119.800 -0.087 0.000 2.304 103 Q HA 0.657 4.997 4.340 -0.000 0.000 0.270 103 Q C -1.900 174.069 176.000 -0.051 0.000 1.035 103 Q CA -0.681 55.080 55.803 -0.070 0.000 0.781 103 Q CB 2.544 31.250 28.738 -0.052 0.000 1.261 103 Q HN 0.839 nan 8.270 nan 0.000 0.444 104 V N 4.822 124.710 119.914 -0.043 0.000 2.455 104 V HA 0.345 4.464 4.120 -0.000 0.000 0.273 104 V C 0.280 176.361 176.094 -0.021 0.000 1.045 104 V CA -0.161 62.122 62.300 -0.029 0.000 0.976 104 V CB 0.737 32.547 31.823 -0.021 0.000 0.993 104 V HN 0.599 nan 8.190 nan 0.000 0.475 105 V N 2.395 122.298 119.914 -0.017 0.000 3.155 105 V HA 0.830 4.950 4.120 -0.000 0.000 0.313 105 V C 0.078 176.167 176.094 -0.009 0.000 1.162 105 V CA -0.777 61.516 62.300 -0.012 0.000 1.048 105 V CB 2.070 33.885 31.823 -0.013 0.000 1.092 105 V HN 0.791 nan 8.190 nan 0.000 0.447 106 S N 0.226 115.922 115.700 -0.007 0.000 2.585 106 S HA 0.392 4.862 4.470 -0.000 0.000 0.273 106 S C -1.739 172.858 174.600 -0.005 0.000 1.339 106 S CA -0.504 57.693 58.200 -0.005 0.000 1.028 106 S CB 0.605 63.803 63.200 -0.004 0.000 0.906 106 S HN 0.721 nan 8.310 nan 0.000 0.528 107 P HA -0.206 nan 4.420 nan 0.000 0.218 107 P C 1.536 178.833 177.300 -0.004 0.000 1.154 107 P CA 2.205 65.303 63.100 -0.004 0.000 0.872 107 P CB -0.241 31.458 31.700 -0.003 0.000 0.790 108 A N -0.851 121.967 122.820 -0.003 0.000 2.070 108 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 108 A C 1.811 179.393 177.584 -0.004 0.000 1.159 108 A CA 1.658 53.693 52.037 -0.003 0.000 0.656 108 A CB -0.900 18.098 19.000 -0.002 0.000 0.800 108 A HN 0.147 nan 8.150 nan 0.000 0.453 109 E N -0.478 119.719 120.200 -0.005 0.000 2.481 109 E HA 0.419 4.768 4.350 -0.000 0.000 0.198 109 E C 0.590 177.186 176.600 -0.008 0.000 1.027 109 E CA 0.423 56.820 56.400 -0.006 0.000 0.900 109 E CB 0.195 29.892 29.700 -0.006 0.000 0.993 109 E HN 0.547 nan 8.360 nan 0.000 0.482 110 A N 1.628 124.444 122.820 -0.008 0.000 2.531 110 A HA 0.214 4.534 4.320 -0.000 0.000 0.236 110 A C 0.128 177.706 177.584 -0.009 0.000 1.062 110 A CA 0.375 52.407 52.037 -0.010 0.000 0.760 110 A CB -0.042 18.953 19.000 -0.009 0.000 0.995 110 A HN 0.322 nan 8.150 nan 0.000 0.501 111 N N 2.263 120.956 118.700 -0.012 0.000 3.112 111 N HA 0.152 4.891 4.740 -0.000 0.000 0.231 111 N C -0.147 175.355 175.510 -0.014 0.000 1.385 111 N CA -0.549 52.494 53.050 -0.011 0.000 0.790 111 N CB 0.777 39.258 38.487 -0.009 0.000 1.563 111 N HN 0.216 nan 8.380 nan 0.000 0.613 112 V N 2.870 122.776 119.914 -0.014 0.000 3.078 112 V HA -0.113 4.006 4.120 -0.000 0.000 0.265 112 V C 1.707 177.792 176.094 -0.015 0.000 1.122 112 V CA 1.145 63.435 62.300 -0.017 0.000 1.141 112 V CB -0.359 31.456 31.823 -0.013 0.000 0.735 112 V HN 0.711 nan 8.190 nan 0.000 0.498 113 L N -0.984 120.232 121.223 -0.011 0.000 2.640 113 L HA 0.249 4.589 4.340 -0.000 0.000 0.230 113 L C 0.914 177.778 176.870 -0.009 0.000 1.123 113 L CA -0.042 54.793 54.840 -0.008 0.000 0.900 113 L CB 0.081 42.137 42.059 -0.005 0.000 1.146 113 L HN 0.272 nan 8.230 nan 0.000 0.484 114 D N 0.179 120.572 120.400 -0.011 0.000 2.398 114 D HA 0.177 4.817 4.640 -0.000 0.000 0.247 114 D C -0.346 175.946 176.300 -0.013 0.000 1.227 114 D CA 0.326 54.319 54.000 -0.010 0.000 0.980 114 D CB 1.350 42.144 40.800 -0.011 0.000 1.106 114 D HN -0.194 nan 8.370 nan 0.000 0.493 115 T N 2.463 117.011 114.554 -0.010 0.000 2.906 115 T HA 0.378 4.728 4.350 -0.000 0.000 0.302 115 T C -2.128 172.568 174.700 -0.007 0.000 1.002 115 T CA -0.975 61.119 62.100 -0.010 0.000 0.988 115 T CB 1.732 70.597 68.868 -0.004 0.000 0.972 115 T HN 0.303 nan 8.240 nan 0.000 0.447 116 P HA 0.187 nan 4.420 nan 0.000 0.272 116 P C -0.157 177.120 177.300 -0.039 0.000 1.240 116 P CA -0.718 62.361 63.100 -0.035 0.000 0.791 116 P CB 0.702 32.369 31.700 -0.055 0.000 0.978 117 M N 1.461 121.030 119.600 -0.052 0.000 2.356 117 M HA 0.013 4.492 4.480 -0.000 0.000 0.348 117 M C -0.068 176.201 176.300 -0.050 0.000 1.595 117 M CA 0.496 55.766 55.300 -0.050 0.000 1.095 117 M CB -0.216 32.344 32.600 -0.066 0.000 1.963 117 M HN 0.177 nan 8.290 nan 0.000 0.459 118 K N 7.020 127.399 120.400 -0.036 0.000 2.263 118 K HA 0.410 4.729 4.320 -0.000 0.000 0.282 118 K C -1.002 175.580 176.600 -0.030 0.000 1.089 118 K CA -0.081 56.187 56.287 -0.032 0.000 0.907 118 K CB 0.451 32.938 32.500 -0.022 0.000 1.148 118 K HN 0.682 nan 8.250 nan 0.000 0.470 119 I N 1.940 122.489 120.570 -0.035 0.000 2.315 119 I HA 0.051 4.221 4.170 -0.000 0.000 0.291 119 I C 0.636 176.740 176.117 -0.021 0.000 1.006 119 I CA -0.509 60.773 61.300 -0.031 0.000 1.265 119 I CB 1.659 39.634 38.000 -0.042 0.000 1.387 119 I HN 0.492 nan 8.210 nan 0.000 0.475 120 S N 3.809 119.500 115.700 -0.015 0.000 2.549 120 S HA -0.033 4.437 4.470 -0.000 0.000 0.286 120 S C 1.091 175.687 174.600 -0.007 0.000 1.314 120 S CA -0.531 57.663 58.200 -0.010 0.000 1.062 120 S CB 0.457 63.653 63.200 -0.007 0.000 0.865 120 S HN 0.715 nan 8.310 nan 0.000 0.498 121 D N 3.684 124.081 120.400 -0.006 0.000 2.371 121 D HA 0.034 4.674 4.640 -0.000 0.000 0.221 121 D C 1.190 177.491 176.300 0.001 0.000 0.986 121 D CA 0.950 54.948 54.000 -0.002 0.000 0.899 121 D CB -0.266 40.532 40.800 -0.002 0.000 0.902 121 D HN 0.461 nan 8.370 nan 0.000 0.530 122 A N 0.074 122.894 122.820 0.000 0.000 2.348 122 A HA 0.287 4.606 4.320 -0.000 0.000 0.224 122 A C 1.128 178.713 177.584 0.003 0.000 1.227 122 A CA -0.007 52.032 52.037 0.002 0.000 0.885 122 A CB -0.156 18.845 19.000 0.001 0.000 0.933 122 A HN 0.269 nan 8.150 nan 0.000 0.506 123 S N -0.161 115.540 115.700 0.002 0.000 2.652 123 S HA 0.393 4.863 4.470 -0.000 0.000 0.270 123 S C -1.331 173.273 174.600 0.006 0.000 1.243 123 S CA -0.824 57.378 58.200 0.002 0.000 0.999 123 S CB 1.060 64.259 63.200 -0.002 0.000 0.973 123 S HN 0.105 nan 8.310 nan 0.000 0.544 124 P HA -0.188 nan 4.420 nan 0.000 0.215 124 P C 1.632 178.941 177.300 0.014 0.000 1.153 124 P CA 1.273 64.380 63.100 0.012 0.000 0.853 124 P CB -0.024 31.684 31.700 0.013 0.000 0.788 125 M N -0.214 119.391 119.600 0.008 0.000 2.132 125 M HA -0.030 4.450 4.480 -0.000 0.000 0.263 125 M C 2.212 178.513 176.300 0.002 0.000 1.065 125 M CA 2.362 57.664 55.300 0.003 0.000 1.122 125 M CB -0.896 31.697 32.600 -0.011 0.000 1.365 125 M HN -0.105 nan 8.290 nan 0.000 0.411 126 G N 0.336 109.136 108.800 -0.000 0.000 2.418 126 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.217 126 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.217 126 G C 1.504 176.416 174.900 0.019 0.000 1.158 126 G CA 0.855 45.956 45.100 0.002 0.000 0.771 126 G HN 0.458 nan 8.290 nan 0.000 0.545 127 K N 0.523 120.936 120.400 0.022 0.000 2.211 127 K HA 0.110 4.430 4.320 -0.000 0.000 0.203 127 K C 2.734 179.371 176.600 0.062 0.000 1.050 127 K CA 0.857 57.164 56.287 0.033 0.000 0.945 127 K CB -0.087 32.429 32.500 0.026 0.000 0.732 127 K HN 0.287 nan 8.250 nan 0.000 0.451 128 A N 0.650 123.506 122.820 0.060 0.000 2.072 128 A HA 0.030 4.350 4.320 -0.000 0.000 0.216 128 A C 1.906 179.564 177.584 0.124 0.000 1.156 128 A CA 0.756 52.841 52.037 0.080 0.000 0.701 128 A CB -0.160 18.861 19.000 0.034 0.000 0.816 128 A HN 0.117 nan 8.150 nan 0.000 0.458 129 L N -1.087 120.197 121.223 0.102 0.000 2.221 129 L HA 0.172 4.512 4.340 -0.000 0.000 0.202 129 L C 0.755 177.731 176.870 0.177 0.000 1.074 129 L CA -0.262 54.648 54.840 0.116 0.000 0.795 129 L CB -0.292 41.783 42.059 0.027 0.000 0.960 129 L HN 0.343 nan 8.230 nan 0.000 0.458 130 L N 1.206 122.488 121.223 0.098 0.000 2.615 130 L HA 0.092 4.432 4.340 -0.000 0.000 0.284 130 L C 1.164 178.028 176.870 -0.011 0.000 1.237 130 L CA 1.452 56.317 54.840 0.041 0.000 0.905 130 L CB 0.281 42.349 42.059 0.015 0.000 1.149 130 L HN 0.404 nan 8.230 nan 0.000 0.499 131 G N 2.074 110.849 108.800 -0.042 0.000 2.234 131 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.260 131 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.260 131 G C 0.631 175.418 174.900 -0.187 0.000 0.987 131 G CA 0.326 45.352 45.100 -0.123 0.000 0.625 131 G HN 0.802 nan 8.290 nan 0.000 0.532 132 H N 0.439 119.511 119.070 0.004 0.000 2.534 132 H HA 0.597 5.153 4.556 -0.000 0.000 0.364 132 H C 0.981 176.314 175.328 0.009 0.000 1.328 132 H CA 0.209 56.262 56.048 0.009 0.000 1.415 132 H CB 0.620 30.390 29.762 0.012 0.000 1.573 132 H HN 0.371 nan 8.280 nan 0.000 0.601 133 R N -0.297 120.303 120.500 0.167 0.000 2.892 133 R HA 0.363 4.702 4.340 -0.000 0.000 0.265 133 R C -0.683 175.664 176.300 0.079 0.000 1.025 133 R CA -1.103 55.052 56.100 0.091 0.000 0.982 133 R CB 1.658 32.000 30.300 0.069 0.000 1.185 133 R HN 0.200 nan 8.270 nan 0.000 0.484 134 V N 1.666 121.613 119.914 0.056 0.000 2.599 134 V HA 0.137 4.257 4.120 -0.000 0.000 0.300 134 V C 1.302 177.429 176.094 0.054 0.000 1.034 134 V CA 2.138 64.467 62.300 0.049 0.000 1.115 134 V CB 0.722 32.570 31.823 0.042 0.000 0.934 134 V HN 1.133 nan 8.190 nan 0.000 0.485 135 G N 3.854 112.686 108.800 0.054 0.000 2.232 135 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.226 135 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.226 135 G C 0.003 174.941 174.900 0.063 0.000 0.996 135 G CA 0.012 45.148 45.100 0.059 0.000 0.626 135 G HN 0.641 nan 8.290 nan 0.000 0.509 136 D N 0.092 120.530 120.400 0.063 0.000 2.344 136 D HA 0.548 5.188 4.640 -0.000 0.000 0.244 136 D C 0.223 176.536 176.300 0.021 0.000 1.134 136 D CA 0.108 54.139 54.000 0.051 0.000 0.930 136 D CB 1.845 42.688 40.800 0.071 0.000 1.175 136 D HN 0.185 nan 8.370 nan 0.000 0.437 137 V N 2.674 122.586 119.914 -0.003 0.000 2.444 137 V HA 0.416 4.536 4.120 -0.000 0.000 0.294 137 V C -0.196 175.869 176.094 -0.049 0.000 1.022 137 V CA -0.619 61.675 62.300 -0.009 0.000 0.850 137 V CB 1.274 33.092 31.823 -0.009 0.000 0.992 137 V HN 0.289 nan 8.190 nan 0.000 0.426 138 L N 3.071 124.272 121.223 -0.035 0.000 2.381 138 L HA 0.626 4.966 4.340 -0.000 0.000 0.268 138 L C -0.013 176.862 176.870 0.010 0.000 0.997 138 L CA -0.523 54.277 54.840 -0.066 0.000 0.818 138 L CB 2.444 44.416 42.059 -0.145 0.000 1.310 138 L HN 0.459 nan 8.230 nan 0.000 0.416 139 S N 3.006 118.701 115.700 -0.008 0.000 2.452 139 S HA 0.675 5.144 4.470 -0.000 0.000 0.284 139 S C -0.361 174.268 174.600 0.048 0.000 1.171 139 S CA -0.489 57.719 58.200 0.015 0.000 1.064 139 S CB 0.494 63.688 63.200 -0.010 0.000 0.967 139 S HN 0.301 nan 8.310 nan 0.000 0.484 140 L N 2.481 123.773 121.223 0.115 0.000 2.342 140 L HA 0.516 4.856 4.340 -0.000 0.000 0.271 140 L C -0.433 176.495 176.870 0.097 0.000 1.008 140 L CA -0.948 53.959 54.840 0.112 0.000 0.818 140 L CB 1.418 43.572 42.059 0.158 0.000 1.296 140 L HN 0.440 nan 8.230 nan 0.000 0.427 141 D N 1.938 122.374 120.400 0.060 0.000 2.468 141 D HA 0.167 4.807 4.640 -0.000 0.000 0.218 141 D C 0.291 176.620 176.300 0.047 0.000 1.155 141 D CA 0.044 54.072 54.000 0.046 0.000 0.924 141 D CB 1.151 41.968 40.800 0.028 0.000 1.029 141 D HN 0.583 nan 8.370 nan 0.000 0.515 142 T N -1.357 113.239 114.554 0.070 0.000 2.881 142 T HA 0.358 4.708 4.350 -0.000 0.000 0.278 142 T C -1.454 173.271 174.700 0.042 0.000 0.982 142 T CA -1.485 60.652 62.100 0.061 0.000 0.989 142 T CB 2.041 70.978 68.868 0.115 0.000 1.058 142 T HN -0.028 nan 8.240 nan 0.000 0.529 143 P HA 0.045 nan 4.420 nan 0.000 0.234 143 P C 0.765 178.080 177.300 0.026 0.000 1.167 143 P CA 0.742 63.854 63.100 0.021 0.000 0.763 143 P CB 0.201 31.909 31.700 0.013 0.000 0.835 144 K N -0.144 120.280 120.400 0.039 0.000 2.353 144 K HA 0.302 4.622 4.320 -0.000 0.000 0.195 144 K C 0.595 177.214 176.600 0.033 0.000 1.031 144 K CA 0.561 56.871 56.287 0.038 0.000 1.079 144 K CB 0.367 32.898 32.500 0.052 0.000 0.857 144 K HN 0.152 nan 8.250 nan 0.000 0.535 145 G N 1.109 109.931 108.800 0.037 0.000 2.353 145 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.615 145 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.615 145 G C -1.763 173.160 174.900 0.038 0.000 1.280 145 G CA -0.903 44.213 45.100 0.027 0.000 1.000 145 G HN 0.108 nan 8.290 nan 0.000 0.516 146 K N 0.682 121.094 120.400 0.021 0.000 2.349 146 K HA 0.493 4.812 4.320 -0.000 0.000 0.289 146 K C 0.034 176.632 176.600 -0.004 0.000 1.064 146 K CA -0.211 56.088 56.287 0.021 0.000 0.947 146 K CB 0.232 32.736 32.500 0.006 0.000 1.007 146 K HN 0.455 nan 8.250 nan 0.000 0.478 147 R N 2.612 123.118 120.500 0.010 0.000 2.837 147 R HA 0.257 4.597 4.340 -0.000 0.000 0.271 147 R C -1.003 175.174 176.300 -0.204 0.000 0.993 147 R CA -0.819 55.198 56.100 -0.138 0.000 0.931 147 R CB 1.598 31.778 30.300 -0.200 0.000 1.206 147 R HN 0.714 nan 8.270 nan 0.000 0.474 148 E N 1.376 121.340 120.200 -0.393 0.000 2.191 148 E HA 0.502 4.852 4.350 -0.000 0.000 0.278 148 E C -1.202 175.068 176.600 -0.551 0.000 0.972 148 E CA -0.322 55.901 56.400 -0.294 0.000 0.804 148 E CB 0.821 30.406 29.700 -0.192 0.000 1.110 148 E HN 0.279 nan 8.360 nan 0.000 0.394 149 F N 2.057 121.983 119.950 -0.040 0.000 2.578 149 F HA 0.397 4.924 4.527 -0.001 0.000 0.311 149 F C 0.032 175.809 175.800 -0.037 0.000 1.094 149 F CA -0.999 56.980 58.000 -0.035 0.000 0.923 149 F CB 1.851 40.831 39.000 -0.033 0.000 1.230 149 F HN 0.337 nan 8.300 nan 0.000 0.450 150 R N 1.905 122.506 120.500 0.169 0.000 2.368 150 R HA 0.689 5.029 4.340 -0.000 0.000 0.302 150 R C -1.550 174.810 176.300 0.100 0.000 1.002 150 R CA -0.515 55.641 56.100 0.093 0.000 0.929 150 R CB 1.329 31.664 30.300 0.059 0.000 1.073 150 R HN 0.551 nan 8.270 nan 0.000 0.464 151 V N 6.263 126.216 119.914 0.065 0.000 2.405 151 V HA 0.025 4.145 4.120 -0.000 0.000 0.264 151 V C 1.109 177.230 176.094 0.044 0.000 1.048 151 V CA -0.151 62.176 62.300 0.044 0.000 0.966 151 V CB 1.109 32.955 31.823 0.038 0.000 1.015 151 V HN 0.768 nan 8.190 nan 0.000 0.477 152 V N 3.986 123.924 119.914 0.040 0.000 2.500 152 V HA 0.342 4.462 4.120 -0.000 0.000 0.243 152 V C 0.920 177.038 176.094 0.041 0.000 1.039 152 V CA 1.551 63.876 62.300 0.042 0.000 1.053 152 V CB -0.113 31.737 31.823 0.045 0.000 0.695 152 V HN 0.945 nan 8.190 nan 0.000 0.463 153 A N -0.857 121.983 122.820 0.034 0.000 2.586 153 A HA 0.794 5.114 4.320 -0.000 0.000 0.290 153 A C -1.622 175.980 177.584 0.030 0.000 1.086 153 A CA -0.444 51.623 52.037 0.049 0.000 0.665 153 A CB 1.435 20.485 19.000 0.083 0.000 1.279 153 A HN 0.113 nan 8.150 nan 0.000 0.423 154 I N 0.852 121.461 120.570 0.064 0.000 2.569 154 I HA 0.300 4.470 4.170 -0.000 0.000 0.290 154 I C -0.826 175.387 176.117 0.160 0.000 1.088 154 I CA -0.418 60.905 61.300 0.038 0.000 1.047 154 I CB 2.303 40.317 38.000 0.023 0.000 1.237 154 I HN 0.759 nan 8.210 nan 0.000 0.421 155 H N 4.273 123.343 119.070 -0.000 0.000 2.800 155 H HA 0.417 4.973 4.556 -0.000 0.000 0.291 155 H C 0.395 175.723 175.328 -0.000 0.000 1.076 155 H CA -0.577 55.470 56.048 -0.001 0.000 1.452 155 H CB 1.229 30.990 29.762 -0.003 0.000 1.461 155 H HN 0.782 nan 8.280 nan 0.000 0.488 156 G N 0.000 108.868 108.800 0.113 0.000 5.446 156 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 156 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 156 G CA 0.000 45.137 45.100 0.061 0.000 0.502 156 G HN 0.000 nan 8.290 nan 0.000 0.925