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 2p10_1_C DATA FIRST_RESID 9 DATA SEQUENCE RPTRSELVDR FQKKIRAGEP IIGGGAGTGL SAKSEEAGDI DLIVIYNSGR DATA SEQUENCE YRXAGRGSLA GLLAYGNANQ IVVDXAREVL PVVRHTPVLA GVNGTDPFXV DATA SEQUENCE XSTFLRELKE IGFAGVQNFP TVGLIDGLFR QNLEETGXSY AQEVEXIAEA DATA SEQUENCE HKLDLLTTPY VFSPEDAVAX AKAGADILVC HXGLTTXXXX XXRSGKSXDD DATA SEQUENCE CVSLINECIE AARTIRDDII ILSHGGPIAN PEDARFILDS CQGCHGFYGA DATA SEQUENCE SSXERLPAEE AIRSQTLAFK AIRRQP 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 9 R HA 0.000 nan 4.340 nan 0.000 0.208 9 R C 0.000 176.288 176.300 -0.020 0.000 0.893 9 R CA 0.000 56.091 56.100 -0.016 0.000 0.921 9 R CB 0.000 30.289 30.300 -0.019 0.000 0.687 10 P HA 0.115 nan 4.420 nan 0.000 0.271 10 P C -0.418 176.858 177.300 -0.040 0.000 1.218 10 P CA -0.260 62.818 63.100 -0.037 0.000 0.780 10 P CB 0.833 32.504 31.700 -0.049 0.000 0.901 11 T N -1.407 113.120 114.554 -0.046 0.000 2.868 11 T HA 0.170 4.520 4.350 0.000 0.000 0.292 11 T C 1.261 175.926 174.700 -0.057 0.000 1.028 11 T CA -0.685 61.388 62.100 -0.045 0.000 1.059 11 T CB 1.048 69.891 68.868 -0.042 0.000 0.991 11 T HN 0.443 nan 8.240 nan 0.000 0.531 12 R N 0.878 121.352 120.500 -0.045 0.000 2.119 12 R HA -0.153 4.187 4.340 0.000 0.000 0.246 12 R C 2.362 178.626 176.300 -0.059 0.000 1.146 12 R CA 2.121 58.197 56.100 -0.041 0.000 0.962 12 R CB -0.820 29.470 30.300 -0.016 0.000 0.863 12 R HN 0.759 nan 8.270 nan 0.000 0.442 13 S N 0.554 116.224 115.700 -0.050 0.000 2.368 13 S HA -0.148 4.322 4.470 0.000 0.000 0.225 13 S C 1.616 176.167 174.600 -0.082 0.000 1.030 13 S CA 1.605 59.775 58.200 -0.050 0.000 0.999 13 S CB -0.163 63.015 63.200 -0.036 0.000 0.844 13 S HN 0.478 nan 8.310 nan 0.000 0.459 14 E N 0.883 121.028 120.200 -0.092 0.000 2.110 14 E HA -0.069 4.281 4.350 0.000 0.000 0.193 14 E C 2.016 178.496 176.600 -0.200 0.000 0.988 14 E CA 0.817 57.148 56.400 -0.114 0.000 0.804 14 E CB -0.242 29.405 29.700 -0.088 0.000 0.745 14 E HN 0.407 nan 8.360 nan 0.000 0.458 15 L N 0.299 121.366 121.223 -0.260 0.000 2.027 15 L HA -0.171 4.169 4.340 0.000 0.000 0.206 15 L C 2.447 178.856 176.870 -0.768 0.000 1.074 15 L CA 0.725 55.243 54.840 -0.536 0.000 0.745 15 L CB -0.378 41.429 42.059 -0.421 0.000 0.898 15 L HN 0.065 nan 8.230 nan 0.000 0.433 16 V N -0.186 119.513 119.914 -0.359 0.000 2.295 16 V HA -0.305 3.815 4.120 0.000 0.000 0.246 16 V C 2.134 178.159 176.094 -0.116 0.000 1.049 16 V CA 1.932 64.138 62.300 -0.158 0.000 1.024 16 V CB -0.557 31.259 31.823 -0.013 0.000 0.648 16 V HN 0.428 nan 8.190 nan 0.000 0.447 17 D N -0.301 120.028 120.400 -0.118 0.000 2.133 17 D HA -0.202 4.438 4.640 0.000 0.000 0.195 17 D C 2.278 178.532 176.300 -0.077 0.000 0.997 17 D CA 1.478 55.433 54.000 -0.075 0.000 0.840 17 D CB -0.330 40.429 40.800 -0.069 0.000 0.947 17 D HN 0.356 nan 8.370 nan 0.000 0.452 18 R N -0.275 120.128 120.500 -0.161 0.000 2.073 18 R HA -0.152 4.188 4.340 0.000 0.000 0.234 18 R C 2.159 178.474 176.300 0.026 0.000 1.134 18 R CA 1.139 57.167 56.100 -0.119 0.000 0.952 18 R CB -0.287 29.876 30.300 -0.229 0.000 0.850 18 R HN 0.092 nan 8.270 nan 0.000 0.433 19 F N 1.023 120.975 119.950 0.004 0.000 2.146 19 F HA -0.101 4.426 4.527 -0.000 0.000 0.298 19 F C 2.554 178.346 175.800 -0.013 0.000 1.096 19 F CA 1.017 59.020 58.000 0.004 0.000 1.275 19 F CB -1.114 37.891 39.000 0.008 0.000 1.008 19 F HN 0.099 nan 8.300 nan 0.000 0.480 20 Q N 0.679 120.576 119.800 0.162 0.000 2.170 20 Q HA -0.170 4.170 4.340 0.000 0.000 0.203 20 Q C 2.262 178.275 176.000 0.022 0.000 0.976 20 Q CA 1.509 57.348 55.803 0.060 0.000 0.858 20 Q CB -0.312 28.447 28.738 0.034 0.000 0.907 20 Q HN 0.342 nan 8.270 nan 0.000 0.433 21 K N 0.029 120.446 120.400 0.029 0.000 2.057 21 K HA -0.185 4.135 4.320 0.000 0.000 0.207 21 K C 1.763 178.377 176.600 0.023 0.000 1.049 21 K CA 1.294 57.590 56.287 0.016 0.000 0.931 21 K CB 0.022 32.528 32.500 0.011 0.000 0.714 21 K HN 0.067 nan 8.250 nan 0.000 0.440 22 K N 0.473 120.905 120.400 0.053 0.000 2.057 22 K HA -0.087 4.233 4.320 0.000 0.000 0.206 22 K C 2.183 178.794 176.600 0.019 0.000 1.050 22 K CA 1.439 57.757 56.287 0.051 0.000 0.935 22 K CB -0.128 32.425 32.500 0.088 0.000 0.715 22 K HN 0.209 nan 8.250 nan 0.000 0.439 23 I N 0.413 120.979 120.570 -0.007 0.000 2.226 23 I HA -0.274 3.896 4.170 0.000 0.000 0.245 23 I C 2.497 178.549 176.117 -0.109 0.000 1.100 23 I CA 1.036 62.277 61.300 -0.098 0.000 1.374 23 I CB -0.162 37.712 38.000 -0.210 0.000 1.057 23 I HN 0.061 nan 8.210 nan 0.000 0.413 24 R N 1.263 121.720 120.500 -0.072 0.000 2.120 24 R HA -0.060 4.280 4.340 0.000 0.000 0.234 24 R C 1.956 178.241 176.300 -0.024 0.000 1.123 24 R CA 1.433 57.502 56.100 -0.052 0.000 0.975 24 R CB -0.388 29.892 30.300 -0.033 0.000 0.866 24 R HN 0.368 nan 8.270 nan 0.000 0.446 25 A N -1.028 121.786 122.820 -0.010 0.000 2.259 25 A HA 0.299 4.619 4.320 0.000 0.000 0.208 25 A C 1.187 178.777 177.584 0.011 0.000 1.201 25 A CA 0.590 52.629 52.037 0.003 0.000 0.824 25 A CB -0.474 18.532 19.000 0.010 0.000 0.838 25 A HN 0.456 nan 8.150 nan 0.000 0.485 26 G N -0.593 108.214 108.800 0.011 0.000 2.137 26 G HA2 -0.208 3.752 3.960 0.000 0.000 0.237 26 G HA3 -0.208 3.752 3.960 0.000 0.000 0.237 26 G C -0.296 174.631 174.900 0.045 0.000 1.002 26 G CA 0.297 45.416 45.100 0.032 0.000 0.702 26 G HN 0.630 nan 8.290 nan 0.000 0.515 27 E N 1.076 121.301 120.200 0.042 0.000 2.183 27 E HA 0.476 4.826 4.350 0.000 0.000 0.271 27 E C -2.337 174.303 176.600 0.066 0.000 0.919 27 E CA -2.090 54.340 56.400 0.050 0.000 0.781 27 E CB 2.286 32.012 29.700 0.043 0.000 1.140 27 E HN 0.197 nan 8.360 nan 0.000 0.402 28 P HA 0.140 nan 4.420 nan 0.000 0.275 28 P C -0.456 176.881 177.300 0.061 0.000 1.228 28 P CA -0.324 62.826 63.100 0.084 0.000 0.786 28 P CB 0.834 32.582 31.700 0.080 0.000 0.927 29 I N 3.598 124.193 120.570 0.042 0.000 2.371 29 I HA 0.209 4.379 4.170 0.000 0.000 0.290 29 I C 0.598 176.711 176.117 -0.006 0.000 1.028 29 I CA -0.404 60.876 61.300 -0.034 0.000 1.345 29 I CB 0.028 37.936 38.000 -0.153 0.000 1.407 29 I HN 0.194 nan 8.210 nan 0.000 0.501 30 I N 5.695 126.261 120.570 -0.007 0.000 2.389 30 I HA 0.450 4.620 4.170 0.000 0.000 0.288 30 I C 0.621 176.727 176.117 -0.018 0.000 0.999 30 I CA -0.325 60.996 61.300 0.035 0.000 1.129 30 I CB 1.309 39.357 38.000 0.080 0.000 1.288 30 I HN 0.542 nan 8.210 nan 0.000 0.444 31 G N 3.596 112.384 108.800 -0.020 0.000 2.420 31 G HA2 0.746 4.706 3.960 0.000 0.000 0.331 31 G HA3 0.746 4.706 3.960 0.000 0.000 0.331 31 G C -0.532 174.296 174.900 -0.120 0.000 1.168 31 G CA -0.664 44.457 45.100 0.035 0.000 0.936 31 G HN 0.776 nan 8.290 nan 0.000 0.479 32 G N -0.855 107.888 108.800 -0.095 0.000 2.620 32 G HA2 0.646 4.606 3.960 0.000 0.000 0.301 32 G HA3 0.646 4.606 3.960 0.000 0.000 0.301 32 G C -0.182 174.613 174.900 -0.174 0.000 1.347 32 G CA -0.177 44.756 45.100 -0.278 0.000 0.971 32 G HN 0.869 nan 8.290 nan 0.000 0.488 33 G N -0.620 107.987 108.800 -0.322 0.000 2.372 33 G HA2 0.686 4.646 3.960 0.000 0.000 0.283 33 G HA3 0.686 4.646 3.960 0.000 0.000 0.283 33 G C -0.118 174.675 174.900 -0.179 0.000 1.177 33 G CA 0.367 45.347 45.100 -0.200 0.000 0.842 33 G HN 1.234 nan 8.290 nan 0.000 0.503 34 A N 1.308 124.018 122.820 -0.184 0.000 2.356 34 A HA 0.735 5.055 4.320 0.000 0.000 0.310 34 A C 0.765 178.261 177.584 -0.147 0.000 1.075 34 A CA -0.065 51.897 52.037 -0.124 0.000 0.746 34 A CB 1.910 20.866 19.000 -0.073 0.000 1.221 34 A HN 1.244 nan 8.150 nan 0.000 0.443 35 G N 0.593 109.335 108.800 -0.096 0.000 3.044 35 G HA2 0.410 4.370 3.960 0.000 0.000 0.223 35 G HA3 0.410 4.370 3.960 0.000 0.000 0.223 35 G C 0.494 175.382 174.900 -0.020 0.000 1.123 35 G CA 0.902 45.961 45.100 -0.068 0.000 0.765 35 G HN 1.237 nan 8.290 nan 0.000 0.546 36 T N -4.438 110.106 114.554 -0.017 0.000 2.883 36 T HA 0.550 4.900 4.350 0.000 0.000 0.296 36 T C 1.352 176.048 174.700 -0.007 0.000 1.117 36 T CA 0.331 62.431 62.100 -0.000 0.000 1.006 36 T CB 1.538 70.410 68.868 0.007 0.000 1.191 36 T HN 0.075 nan 8.240 nan 0.000 0.508 37 G N 0.145 108.944 108.800 -0.002 0.000 2.422 37 G HA2 -0.071 3.889 3.960 0.000 0.000 0.218 37 G HA3 -0.071 3.889 3.960 0.000 0.000 0.218 37 G C 1.251 176.144 174.900 -0.011 0.000 1.146 37 G CA 0.831 45.926 45.100 -0.008 0.000 0.769 37 G HN 0.652 nan 8.290 nan 0.000 0.547 38 L N 1.182 122.403 121.223 -0.005 0.000 2.083 38 L HA 0.010 4.350 4.340 0.000 0.000 0.209 38 L C 2.914 179.779 176.870 -0.008 0.000 1.083 38 L CA 2.119 56.957 54.840 -0.004 0.000 0.752 38 L CB -0.588 41.474 42.059 0.003 0.000 0.899 38 L HN 0.167 nan 8.230 nan 0.000 0.433 39 S N -0.239 115.454 115.700 -0.011 0.000 2.356 39 S HA -0.174 4.296 4.470 0.000 0.000 0.223 39 S C 2.104 176.689 174.600 -0.025 0.000 1.032 39 S CA 1.190 59.379 58.200 -0.018 0.000 1.005 39 S CB -0.670 62.514 63.200 -0.026 0.000 0.867 39 S HN 0.666 nan 8.310 nan 0.000 0.449 40 A N 1.621 124.424 122.820 -0.028 0.000 1.877 40 A HA -0.168 4.152 4.320 0.000 0.000 0.216 40 A C 2.035 179.597 177.584 -0.037 0.000 1.186 40 A CA 1.980 53.998 52.037 -0.033 0.000 0.620 40 A CB -0.574 18.408 19.000 -0.031 0.000 0.822 40 A HN 0.482 nan 8.150 nan 0.000 0.443 41 K N -0.209 120.171 120.400 -0.033 0.000 2.057 41 K HA -0.111 4.209 4.320 0.000 0.000 0.207 41 K C 2.131 178.718 176.600 -0.023 0.000 1.049 41 K CA 1.647 57.914 56.287 -0.034 0.000 0.931 41 K CB -0.166 32.320 32.500 -0.023 0.000 0.714 41 K HN 0.442 nan 8.250 nan 0.000 0.440 42 S N 0.826 116.518 115.700 -0.013 0.000 2.402 42 S HA -0.102 4.368 4.470 0.000 0.000 0.229 42 S C 1.567 176.165 174.600 -0.003 0.000 1.021 42 S CA 1.176 59.374 58.200 -0.004 0.000 0.974 42 S CB -0.129 63.071 63.200 -0.001 0.000 0.800 42 S HN 0.389 nan 8.310 nan 0.000 0.484 43 E N 1.061 121.254 120.200 -0.012 0.000 2.072 43 E HA -0.166 4.184 4.350 0.000 0.000 0.191 43 E C 2.145 178.743 176.600 -0.002 0.000 0.985 43 E CA 0.982 57.377 56.400 -0.008 0.000 0.801 43 E CB -0.093 29.595 29.700 -0.020 0.000 0.750 43 E HN 0.592 nan 8.360 nan 0.000 0.452 44 E N 0.784 120.968 120.200 -0.027 0.000 2.118 44 E HA -0.215 4.135 4.350 0.000 0.000 0.195 44 E C 1.922 178.532 176.600 0.016 0.000 0.992 44 E CA 1.083 57.453 56.400 -0.050 0.000 0.804 44 E CB -0.071 29.524 29.700 -0.175 0.000 0.741 44 E HN 0.230 nan 8.360 nan 0.000 0.458 45 A N 0.425 123.254 122.820 0.015 0.000 2.019 45 A HA -0.043 4.277 4.320 0.000 0.000 0.219 45 A C 2.148 179.762 177.584 0.051 0.000 1.164 45 A CA 1.374 53.436 52.037 0.042 0.000 0.644 45 A CB -0.585 18.430 19.000 0.026 0.000 0.805 45 A HN 0.381 nan 8.150 nan 0.000 0.449 46 G N -1.209 107.616 108.800 0.042 0.000 3.371 46 G HA2 0.355 4.315 3.960 0.000 0.000 0.248 46 G HA3 0.355 4.315 3.960 0.000 0.000 0.248 46 G C -0.206 174.728 174.900 0.058 0.000 1.161 46 G CA 0.482 45.608 45.100 0.043 0.000 0.796 46 G HN 0.312 nan 8.290 nan 0.000 0.539 47 D N -0.372 120.079 120.400 0.085 0.000 2.751 47 D HA -0.189 4.451 4.640 0.000 0.000 0.233 47 D C 0.675 177.029 176.300 0.090 0.000 1.149 47 D CA 0.486 54.553 54.000 0.110 0.000 0.682 47 D CB -1.392 39.464 40.800 0.094 0.000 1.068 47 D HN 0.480 nan 8.370 nan 0.000 0.429 48 I N 0.458 121.069 120.570 0.068 0.000 2.948 48 I HA -0.138 4.032 4.170 0.000 0.000 0.290 48 I C 1.549 177.714 176.117 0.081 0.000 1.226 48 I CA 0.442 61.775 61.300 0.055 0.000 1.413 48 I CB 0.575 38.592 38.000 0.028 0.000 1.352 48 I HN -0.069 nan 8.210 nan 0.000 0.597 49 D N 5.532 125.972 120.400 0.067 0.000 2.213 49 D HA 0.069 4.709 4.640 0.000 0.000 0.205 49 D C -0.219 176.170 176.300 0.148 0.000 0.961 49 D CA 1.044 55.111 54.000 0.111 0.000 0.853 49 D CB 0.192 40.983 40.800 -0.015 0.000 0.967 49 D HN 0.329 nan 8.370 nan 0.000 0.496 50 L N -2.362 118.899 121.223 0.064 0.000 2.710 50 L HA 0.526 4.866 4.340 0.000 0.000 0.260 50 L C -1.422 175.490 176.870 0.070 0.000 0.993 50 L CA -0.984 53.914 54.840 0.098 0.000 0.877 50 L CB 1.797 43.911 42.059 0.093 0.000 1.461 50 L HN -0.316 nan 8.230 nan 0.000 0.413 51 I N 1.485 122.102 120.570 0.078 0.000 2.545 51 I HA 0.747 4.917 4.170 0.000 0.000 0.292 51 I C -0.928 175.239 176.117 0.084 0.000 1.040 51 I CA -1.050 60.288 61.300 0.064 0.000 1.068 51 I CB 2.277 40.294 38.000 0.029 0.000 1.251 51 I HN 0.429 nan 8.210 nan 0.000 0.424 52 V N 6.410 126.378 119.914 0.090 0.000 2.540 52 V HA 0.549 4.669 4.120 0.000 0.000 0.302 52 V C -0.220 175.805 176.094 -0.115 0.000 1.035 52 V CA -0.675 61.663 62.300 0.063 0.000 0.873 52 V CB 1.949 33.847 31.823 0.126 0.000 0.992 52 V HN 0.602 nan 8.190 nan 0.000 0.428 53 I N 3.232 123.747 120.570 -0.092 0.000 2.569 53 I HA 0.970 5.140 4.170 0.000 0.000 0.296 53 I C -0.953 175.089 176.117 -0.126 0.000 1.028 53 I CA -0.625 60.547 61.300 -0.214 0.000 1.082 53 I CB 2.170 40.174 38.000 0.006 0.000 1.264 53 I HN 0.763 nan 8.210 nan 0.000 0.429 54 Y N 2.505 122.820 120.300 0.025 0.000 2.852 54 Y HA 0.371 4.921 4.550 -0.000 0.000 0.350 54 Y C 0.273 176.171 175.900 -0.003 0.000 1.272 54 Y CA -1.095 57.033 58.100 0.048 0.000 1.086 54 Y CB -0.299 38.250 38.460 0.148 0.000 1.408 54 Y HN 0.596 nan 8.280 nan 0.000 0.447 55 N N 0.152 118.994 118.700 0.238 0.000 2.104 55 N HA -0.173 4.567 4.740 0.000 0.000 0.190 55 N C 1.219 176.567 175.510 -0.271 0.000 1.024 55 N CA 2.182 55.124 53.050 -0.180 0.000 0.853 55 N CB -0.937 37.364 38.487 -0.310 0.000 1.008 55 N HN 0.588 nan 8.380 nan 0.000 0.424 56 S N -0.092 115.747 115.700 0.231 0.000 2.419 56 S HA 0.013 4.483 4.470 0.000 0.000 0.233 56 S C 1.918 176.623 174.600 0.175 0.000 1.016 56 S CA 1.040 59.422 58.200 0.302 0.000 0.974 56 S CB -0.857 62.634 63.200 0.484 0.000 0.786 56 S HN 0.739 nan 8.310 nan 0.000 0.492 57 G N 1.642 110.457 108.800 0.025 0.000 2.433 57 G HA2 -0.233 3.727 3.960 0.000 0.000 0.216 57 G HA3 -0.233 3.727 3.960 0.000 0.000 0.216 57 G C 1.319 176.215 174.900 -0.006 0.000 1.186 57 G CA 0.769 45.811 45.100 -0.096 0.000 0.779 57 G HN 0.457 nan 8.290 nan 0.000 0.543 58 R N -0.982 119.504 120.500 -0.023 0.000 2.091 58 R HA -0.145 4.195 4.340 0.000 0.000 0.238 58 R C 2.318 178.741 176.300 0.205 0.000 1.136 58 R CA 1.563 57.693 56.100 0.050 0.000 0.959 58 R CB -0.419 29.886 30.300 0.008 0.000 0.856 58 R HN 0.400 nan 8.270 nan 0.000 0.437 59 Y N 0.497 120.868 120.300 0.119 0.000 2.263 59 Y HA 0.043 4.593 4.550 0.000 0.000 0.292 59 Y C 1.430 177.388 175.900 0.097 0.000 1.130 59 Y CA 0.442 58.614 58.100 0.119 0.000 1.179 59 Y CB -0.670 37.890 38.460 0.166 0.000 0.998 59 Y HN -0.003 nan 8.280 nan 0.000 0.532 63 G N -0.267 108.574 108.800 0.068 0.000 2.141 63 G HA2 -0.213 3.748 3.960 0.000 0.000 0.242 63 G HA3 -0.213 3.748 3.960 0.000 0.000 0.242 63 G C 0.162 175.090 174.900 0.047 0.000 0.982 63 G CA 0.496 45.626 45.100 0.050 0.000 0.662 63 G HN 0.632 nan 8.290 nan 0.000 0.527 64 R N 0.252 120.793 120.500 0.067 0.000 2.606 64 R HA 0.712 5.052 4.340 0.000 0.000 0.249 64 R C 0.970 177.336 176.300 0.110 0.000 1.127 64 R CA -0.282 55.853 56.100 0.059 0.000 1.133 64 R CB -0.382 29.927 30.300 0.015 0.000 1.243 64 R HN 0.462 nan 8.270 nan 0.000 0.558 65 G N -0.384 108.485 108.800 0.115 0.000 2.503 65 G HA2 0.177 4.137 3.960 0.000 0.000 0.257 65 G HA3 0.177 4.137 3.960 0.000 0.000 0.257 65 G C 0.524 175.552 174.900 0.213 0.000 1.214 65 G CA -0.456 44.730 45.100 0.144 0.000 0.839 65 G HN 0.439 nan 8.290 nan 0.000 0.559 66 S N 0.931 116.759 115.700 0.213 0.000 2.387 66 S HA -0.135 4.335 4.470 0.000 0.000 0.230 66 S C 2.243 177.036 174.600 0.320 0.000 1.035 66 S CA 0.916 59.278 58.200 0.270 0.000 1.014 66 S CB -0.242 63.106 63.200 0.247 0.000 0.836 66 S HN 0.466 nan 8.310 nan 0.000 0.466 67 L N 1.048 122.425 121.223 0.257 0.000 2.552 67 L HA 0.062 4.402 4.340 0.000 0.000 0.227 67 L C 2.549 179.569 176.870 0.250 0.000 1.146 67 L CA 0.413 55.391 54.840 0.230 0.000 0.858 67 L CB -0.696 41.456 42.059 0.156 0.000 0.969 67 L HN 0.302 nan 8.230 nan 0.000 0.451 68 A N 0.802 123.822 122.820 0.333 0.000 1.986 68 A HA -0.169 4.151 4.320 0.000 0.000 0.220 68 A C 2.332 180.232 177.584 0.528 0.000 1.171 68 A CA 1.706 54.020 52.037 0.461 0.000 0.640 68 A CB -0.966 18.253 19.000 0.367 0.000 0.811 68 A HN 0.447 nan 8.150 nan 0.000 0.451 69 G N -1.263 107.865 108.800 0.546 0.000 2.559 69 G HA2 0.087 4.047 3.960 0.000 0.000 0.216 69 G HA3 0.087 4.047 3.960 0.000 0.000 0.216 69 G C 1.101 176.094 174.900 0.154 0.000 1.126 69 G CA 0.831 46.191 45.100 0.432 0.000 0.778 69 G HN 0.397 nan 8.290 nan 0.000 0.543 70 L N -0.449 120.814 121.223 0.066 0.000 2.513 70 L HA 0.429 4.769 4.340 0.000 0.000 0.222 70 L C 1.255 178.061 176.870 -0.107 0.000 1.096 70 L CA 0.402 55.198 54.840 -0.074 0.000 0.857 70 L CB 0.017 42.038 42.059 -0.062 0.000 1.026 70 L HN 0.091 nan 8.230 nan 0.000 0.469 71 L N -1.830 119.269 121.223 -0.208 0.000 2.421 71 L HA 0.551 4.891 4.340 0.000 0.000 0.267 71 L C 0.701 177.275 176.870 -0.495 0.000 1.036 71 L CA -0.749 53.830 54.840 -0.435 0.000 0.829 71 L CB 0.779 42.382 42.059 -0.760 0.000 1.437 71 L HN -0.166 nan 8.230 nan 0.000 0.488 72 A N -0.498 122.021 122.820 -0.501 0.000 3.197 72 A HA 0.209 4.529 4.320 0.000 0.000 0.263 72 A C -0.181 177.398 177.584 -0.008 0.000 1.524 72 A CA -0.064 51.871 52.037 -0.170 0.000 1.176 72 A CB -0.898 18.069 19.000 -0.055 0.000 1.096 72 A HN 0.594 nan 8.150 nan 0.000 0.655 73 Y N -0.719 119.627 120.300 0.076 0.000 2.467 73 Y HA 0.450 5.000 4.550 0.000 0.000 0.250 73 Y C 1.258 177.224 175.900 0.110 0.000 1.155 73 Y CA -0.587 57.543 58.100 0.050 0.000 1.249 73 Y CB 0.164 38.608 38.460 -0.025 0.000 1.146 73 Y HN 0.487 nan 8.280 nan 0.000 0.524 74 G N -0.200 108.751 108.800 0.253 0.000 2.338 74 G HA2 0.112 4.072 3.960 0.000 0.000 0.295 74 G HA3 0.112 4.072 3.960 0.000 0.000 0.295 74 G C -1.889 173.104 174.900 0.156 0.000 1.461 74 G CA -1.159 44.078 45.100 0.227 0.000 0.817 74 G HN -0.095 nan 8.290 nan 0.000 0.556 75 N N 0.563 119.335 118.700 0.120 0.000 2.437 75 N HA 0.484 5.224 4.740 0.000 0.000 0.243 75 N C 1.375 176.930 175.510 0.076 0.000 1.041 75 N CA 0.372 53.469 53.050 0.078 0.000 0.940 75 N CB 1.393 39.911 38.487 0.052 0.000 1.133 75 N HN 0.779 nan 8.380 nan 0.000 0.506 76 A N 4.407 127.264 122.820 0.062 0.000 1.917 76 A HA -0.216 4.104 4.320 0.000 0.000 0.219 76 A C 1.864 179.498 177.584 0.082 0.000 1.182 76 A CA 1.417 53.493 52.037 0.066 0.000 0.633 76 A CB -0.323 18.697 19.000 0.035 0.000 0.819 76 A HN 0.717 nan 8.150 nan 0.000 0.448 77 N N -0.936 117.788 118.700 0.039 0.000 2.244 77 N HA -0.128 4.612 4.740 0.000 0.000 0.183 77 N C 1.871 177.448 175.510 0.112 0.000 1.016 77 N CA 1.504 54.587 53.050 0.054 0.000 0.866 77 N CB -0.332 37.986 38.487 -0.281 0.000 0.980 77 N HN 0.601 nan 8.380 nan 0.000 0.430 78 Q N 1.022 120.855 119.800 0.054 0.000 2.079 78 Q HA 0.122 4.463 4.340 0.000 0.000 0.200 78 Q C 1.971 178.046 176.000 0.125 0.000 0.974 78 Q CA 0.977 56.833 55.803 0.089 0.000 0.840 78 Q CB -0.289 28.483 28.738 0.057 0.000 0.898 78 Q HN 0.372 nan 8.270 nan 0.000 0.430 79 I N -0.738 119.900 120.570 0.114 0.000 2.226 79 I HA -0.238 3.932 4.170 0.000 0.000 0.245 79 I C 2.173 178.367 176.117 0.129 0.000 1.100 79 I CA 0.971 62.337 61.300 0.110 0.000 1.374 79 I CB -0.342 37.705 38.000 0.078 0.000 1.057 79 I HN 0.125 nan 8.210 nan 0.000 0.413 80 V N 0.319 120.326 119.914 0.155 0.000 2.427 80 V HA -0.185 3.935 4.120 0.000 0.000 0.248 80 V C 2.351 178.585 176.094 0.233 0.000 1.051 80 V CA 1.561 63.959 62.300 0.164 0.000 1.048 80 V CB 0.169 32.059 31.823 0.111 0.000 0.666 80 V HN 0.207 nan 8.190 nan 0.000 0.456 81 V N 0.130 120.196 119.914 0.252 0.000 2.295 81 V HA -0.135 3.985 4.120 0.000 0.000 0.246 81 V C 1.347 177.561 176.094 0.200 0.000 1.049 81 V CA 1.541 64.005 62.300 0.273 0.000 1.024 81 V CB -0.709 31.280 31.823 0.277 0.000 0.648 81 V HN 0.575 nan 8.190 nan 0.000 0.447 85 R N 1.126 121.623 120.500 -0.006 0.000 2.189 85 R HA 0.069 4.409 4.340 0.000 0.000 0.218 85 R C 1.246 177.539 176.300 -0.012 0.000 1.074 85 R CA 1.706 57.796 56.100 -0.017 0.000 0.991 85 R CB -0.365 29.937 30.300 0.003 0.000 0.883 85 R HN 0.583 nan 8.270 nan 0.000 0.457 86 E N 0.772 120.975 120.200 0.004 0.000 2.112 86 E HA -0.056 4.294 4.350 0.000 0.000 0.190 86 E C 1.772 178.365 176.600 -0.010 0.000 0.979 86 E CA 1.120 57.523 56.400 0.004 0.000 0.814 86 E CB 0.286 29.998 29.700 0.019 0.000 0.762 86 E HN 0.159 nan 8.360 nan 0.000 0.460 87 V N 0.652 120.555 119.914 -0.018 0.000 2.627 87 V HA -0.063 4.057 4.120 0.000 0.000 0.239 87 V C 2.098 178.152 176.094 -0.066 0.000 1.077 87 V CA 0.460 62.743 62.300 -0.029 0.000 1.103 87 V CB -0.171 31.652 31.823 -0.001 0.000 0.802 87 V HN 0.183 nan 8.190 nan 0.000 0.482 88 L N 0.605 121.759 121.223 -0.115 0.000 2.043 88 L HA -0.138 4.202 4.340 0.000 0.000 0.212 88 L C -0.187 176.619 176.870 -0.108 0.000 1.075 88 L CA 1.901 56.646 54.840 -0.158 0.000 0.752 88 L CB -1.782 40.117 42.059 -0.268 0.000 0.891 88 L HN 0.393 nan 8.230 nan 0.000 0.432 89 P HA -0.089 nan 4.420 nan 0.000 0.226 89 P C 1.389 178.660 177.300 -0.048 0.000 1.153 89 P CA 0.856 63.921 63.100 -0.060 0.000 0.777 89 P CB 0.006 31.678 31.700 -0.046 0.000 0.794 90 V N -5.141 114.743 119.914 -0.049 0.000 3.647 90 V HA 0.177 4.297 4.120 0.000 0.000 0.279 90 V C 0.504 176.561 176.094 -0.062 0.000 1.314 90 V CA -0.020 62.254 62.300 -0.044 0.000 1.125 90 V CB -0.380 31.423 31.823 -0.033 0.000 0.907 90 V HN -0.252 nan 8.190 nan 0.000 0.434 91 V N 2.006 121.874 119.914 -0.078 0.000 2.370 91 V HA 0.539 4.659 4.120 0.000 0.000 0.283 91 V C 0.906 176.932 176.094 -0.113 0.000 1.023 91 V CA -0.432 61.800 62.300 -0.113 0.000 0.857 91 V CB 1.398 33.163 31.823 -0.098 0.000 0.985 91 V HN 0.368 nan 8.190 nan 0.000 0.443 92 R N 2.456 122.859 120.500 -0.160 0.000 2.250 92 R HA 0.197 4.537 4.340 0.000 0.000 0.194 92 R C 0.778 177.074 176.300 -0.007 0.000 0.927 92 R CA 0.419 56.479 56.100 -0.066 0.000 1.052 92 R CB 0.386 30.692 30.300 0.010 0.000 1.055 92 R HN 0.991 nan 8.270 nan 0.000 0.537 93 H N -1.454 117.618 119.070 0.002 0.000 3.204 93 H HA 0.332 4.888 4.556 0.000 0.000 0.240 93 H C -0.970 174.370 175.328 0.020 0.000 1.259 93 H CA -0.380 55.672 56.048 0.006 0.000 0.991 93 H CB 0.330 30.095 29.762 0.006 0.000 2.583 93 H HN -0.242 nan 8.280 nan 0.000 0.638 94 T N 3.514 118.044 114.554 -0.040 0.000 2.886 94 T HA 0.346 4.696 4.350 0.000 0.000 0.292 94 T C -2.861 171.862 174.700 0.039 0.000 1.012 94 T CA -1.307 60.808 62.100 0.025 0.000 0.982 94 T CB 2.733 71.581 68.868 -0.034 0.000 1.018 94 T HN 0.120 nan 8.240 nan 0.000 0.451 95 P HA 0.284 nan 4.420 nan 0.000 0.267 95 P C -0.980 176.377 177.300 0.095 0.000 1.205 95 P CA -0.276 62.881 63.100 0.094 0.000 0.765 95 P CB 0.508 32.297 31.700 0.149 0.000 0.828 96 V N 4.796 124.767 119.914 0.095 0.000 2.417 96 V HA 0.285 4.405 4.120 0.000 0.000 0.291 96 V C 0.320 176.574 176.094 0.267 0.000 1.024 96 V CA -0.590 61.795 62.300 0.143 0.000 0.861 96 V CB 1.295 33.177 31.823 0.098 0.000 0.985 96 V HN 0.343 nan 8.190 nan 0.000 0.436 97 L N 3.798 125.148 121.223 0.212 0.000 2.331 97 L HA 0.838 5.178 4.340 0.000 0.000 0.275 97 L C 0.450 177.318 176.870 -0.002 0.000 1.022 97 L CA -0.263 54.654 54.840 0.128 0.000 0.812 97 L CB 1.640 43.719 42.059 0.034 0.000 1.257 97 L HN 0.731 nan 8.230 nan 0.000 0.435 98 A N 0.983 123.583 122.820 -0.366 0.000 2.274 98 A HA 0.684 5.004 4.320 0.000 0.000 0.309 98 A C 0.349 177.811 177.584 -0.203 0.000 1.226 98 A CA -0.276 51.375 52.037 -0.644 0.000 0.853 98 A CB 0.401 18.567 19.000 -1.391 0.000 1.146 98 A HN 0.762 nan 8.150 nan 0.000 0.518 99 G N 0.959 109.787 108.800 0.047 0.000 2.361 99 G HA2 0.477 4.437 3.960 0.000 0.000 0.260 99 G HA3 0.477 4.437 3.960 0.000 0.000 0.260 99 G C -0.474 174.475 174.900 0.082 0.000 1.261 99 G CA -0.003 45.191 45.100 0.156 0.000 0.897 99 G HN 0.763 nan 8.290 nan 0.000 0.499 100 V N 3.250 123.198 119.914 0.057 0.000 2.540 100 V HA 0.237 4.357 4.120 0.000 0.000 0.302 100 V C -0.208 175.919 176.094 0.054 0.000 1.035 100 V CA -1.245 61.116 62.300 0.102 0.000 0.873 100 V CB 1.938 33.807 31.823 0.077 0.000 0.992 100 V HN 0.726 nan 8.190 nan 0.000 0.428 101 N N 3.372 122.101 118.700 0.048 0.000 2.555 101 N HA 0.190 4.930 4.740 0.000 0.000 0.244 101 N C 1.258 176.739 175.510 -0.048 0.000 1.114 101 N CA 0.445 53.470 53.050 -0.042 0.000 0.963 101 N CB 1.385 39.835 38.487 -0.060 0.000 1.276 101 N HN 0.831 nan 8.380 nan 0.000 0.510 102 G N 1.161 109.924 108.800 -0.063 0.000 2.470 102 G HA2 -0.233 3.727 3.960 0.000 0.000 0.220 102 G HA3 -0.233 3.727 3.960 0.000 0.000 0.220 102 G C 1.125 175.969 174.900 -0.093 0.000 1.121 102 G CA 1.347 46.405 45.100 -0.069 0.000 0.766 102 G HN 0.604 nan 8.290 nan 0.000 0.553 103 T N -2.157 112.329 114.554 -0.113 0.000 3.086 103 T HA 0.127 4.477 4.350 0.000 0.000 0.250 103 T C 0.594 175.203 174.700 -0.152 0.000 1.074 103 T CA -0.073 61.949 62.100 -0.130 0.000 0.988 103 T CB 0.201 68.986 68.868 -0.137 0.000 0.988 103 T HN 0.065 nan 8.240 nan 0.000 0.530 104 D N 3.749 124.066 120.400 -0.138 0.000 2.502 104 D HA 0.052 4.692 4.640 0.000 0.000 0.249 104 D C -1.190 174.966 176.300 -0.239 0.000 1.188 104 D CA -1.529 52.377 54.000 -0.158 0.000 0.890 104 D CB 1.493 42.217 40.800 -0.126 0.000 1.140 104 D HN 0.161 nan 8.370 nan 0.000 0.505 105 P HA 0.069 nan 4.420 nan 0.000 0.233 105 P C -0.229 176.668 177.300 -0.672 0.000 1.167 105 P CA 0.456 63.180 63.100 -0.627 0.000 0.770 105 P CB 0.130 31.276 31.700 -0.925 0.000 0.837 111 T N 0.060 114.667 114.554 0.088 0.000 2.904 111 T HA 0.108 4.458 4.350 0.000 0.000 0.267 111 T C 1.505 176.300 174.700 0.159 0.000 1.059 111 T CA 1.259 63.418 62.100 0.099 0.000 1.137 111 T CB -0.741 68.179 68.868 0.088 0.000 0.879 111 T HN 0.315 nan 8.240 nan 0.000 0.467 112 F N 2.013 121.973 119.950 0.015 0.000 2.146 112 F HA 0.243 4.770 4.527 0.000 0.000 0.298 112 F C 1.917 177.729 175.800 0.019 0.000 1.096 112 F CA 0.396 58.408 58.000 0.019 0.000 1.275 112 F CB -0.552 38.454 39.000 0.010 0.000 1.008 112 F HN 0.115 nan 8.300 nan 0.000 0.480 113 L N -0.396 120.802 121.223 -0.043 0.000 2.093 113 L HA -0.171 4.169 4.340 0.000 0.000 0.208 113 L C 2.609 179.422 176.870 -0.096 0.000 1.085 113 L CA 1.173 55.927 54.840 -0.142 0.000 0.755 113 L CB -0.588 41.441 42.059 -0.051 0.000 0.904 113 L HN -0.001 nan 8.230 nan 0.000 0.435 114 R N -0.088 120.394 120.500 -0.031 0.000 2.081 114 R HA -0.214 4.126 4.340 0.000 0.000 0.235 114 R C 2.247 178.539 176.300 -0.014 0.000 1.131 114 R CA 1.618 57.711 56.100 -0.013 0.000 0.960 114 R CB -0.296 30.010 30.300 0.011 0.000 0.856 114 R HN 0.389 nan 8.270 nan 0.000 0.436 115 E N 1.023 121.216 120.200 -0.011 0.000 2.058 115 E HA -0.217 4.133 4.350 0.000 0.000 0.194 115 E C 1.947 178.538 176.600 -0.014 0.000 0.997 115 E CA 1.199 57.603 56.400 0.007 0.000 0.801 115 E CB -0.034 29.707 29.700 0.068 0.000 0.746 115 E HN 0.279 nan 8.360 nan 0.000 0.450 116 L N 0.696 121.850 121.223 -0.115 0.000 2.046 116 L HA -0.200 4.140 4.340 0.000 0.000 0.208 116 L C 2.854 179.799 176.870 0.124 0.000 1.077 116 L CA 1.521 56.364 54.840 0.005 0.000 0.747 116 L CB -0.462 41.433 42.059 -0.274 0.000 0.896 116 L HN 0.139 nan 8.230 nan 0.000 0.432 117 K N 0.321 120.735 120.400 0.024 0.000 2.032 117 K HA -0.278 4.042 4.320 0.000 0.000 0.209 117 K C 2.114 178.725 176.600 0.019 0.000 1.048 117 K CA 1.936 58.240 56.287 0.029 0.000 0.927 117 K CB 0.005 32.504 32.500 -0.002 0.000 0.712 117 K HN 0.076 nan 8.250 nan 0.000 0.441 118 E N 0.970 121.175 120.200 0.009 0.000 2.077 118 E HA -0.136 4.214 4.350 0.000 0.000 0.193 118 E C 1.791 178.384 176.600 -0.011 0.000 0.989 118 E CA 1.325 57.726 56.400 0.000 0.000 0.800 118 E CB -0.178 29.526 29.700 0.006 0.000 0.746 118 E HN 0.398 nan 8.360 nan 0.000 0.452 119 I N -0.884 119.685 120.570 -0.001 0.000 2.423 119 I HA -0.168 4.002 4.170 0.000 0.000 0.254 119 I C 1.516 177.540 176.117 -0.156 0.000 1.151 119 I CA 1.341 62.612 61.300 -0.048 0.000 1.421 119 I CB -0.135 37.872 38.000 0.011 0.000 1.079 119 I HN 0.479 nan 8.210 nan 0.000 0.431 120 G N -0.380 108.341 108.800 -0.132 0.000 2.198 120 G HA2 -0.188 3.772 3.960 0.000 0.000 0.156 120 G HA3 -0.188 3.772 3.960 0.000 0.000 0.156 120 G C 0.090 174.876 174.900 -0.190 0.000 1.012 120 G CA -0.747 44.253 45.100 -0.166 0.000 0.692 120 G HN 0.096 nan 8.290 nan 0.000 0.492 121 F N 1.053 120.980 119.950 -0.039 0.000 2.471 121 F HA 0.543 5.070 4.527 -0.000 0.000 0.353 121 F C 1.657 177.438 175.800 -0.031 0.000 1.113 121 F CA 0.514 58.492 58.000 -0.036 0.000 1.262 121 F CB 1.367 40.336 39.000 -0.052 0.000 1.146 121 F HN 0.104 nan 8.300 nan 0.000 0.578 122 A N 2.189 125.120 122.820 0.184 0.000 2.072 122 A HA 0.497 4.817 4.320 0.000 0.000 0.216 122 A C 1.076 178.711 177.584 0.085 0.000 1.156 122 A CA 1.137 53.233 52.037 0.098 0.000 0.701 122 A CB -0.607 18.443 19.000 0.084 0.000 0.816 122 A HN 0.929 nan 8.150 nan 0.000 0.458 123 G N -2.199 106.661 108.800 0.099 0.000 2.428 123 G HA2 0.527 4.487 3.960 0.000 0.000 0.304 123 G HA3 0.527 4.487 3.960 0.000 0.000 0.304 123 G C -1.082 173.803 174.900 -0.025 0.000 1.303 123 G CA 0.166 45.287 45.100 0.036 0.000 0.825 123 G HN 1.215 nan 8.290 nan 0.000 0.484 124 V N -2.916 116.964 119.914 -0.056 0.000 3.130 124 V HA 0.920 5.040 4.120 0.000 0.000 0.310 124 V C -0.794 175.240 176.094 -0.100 0.000 1.158 124 V CA -0.802 61.437 62.300 -0.103 0.000 1.029 124 V CB 1.603 33.355 31.823 -0.117 0.000 1.057 124 V HN 1.141 nan 8.190 nan 0.000 0.436 125 Q N 1.471 121.210 119.800 -0.102 0.000 2.421 125 Q HA 0.447 4.787 4.340 0.000 0.000 0.280 125 Q C -1.189 174.777 176.000 -0.056 0.000 1.085 125 Q CA -0.792 54.927 55.803 -0.141 0.000 0.807 125 Q CB 2.175 30.774 28.738 -0.232 0.000 1.405 125 Q HN 1.009 nan 8.270 nan 0.000 0.419 126 N N 3.322 122.002 118.700 -0.035 0.000 2.549 126 N HA 0.175 4.915 4.740 0.000 0.000 0.267 126 N C -1.467 174.153 175.510 0.183 0.000 1.182 126 N CA 0.189 53.261 53.050 0.037 0.000 1.019 126 N CB -0.118 38.371 38.487 0.003 0.000 1.380 126 N HN 0.421 nan 8.380 nan 0.000 0.505 127 F N 1.612 121.525 119.950 -0.061 0.000 2.604 127 F HA 0.457 4.984 4.527 -0.000 0.000 0.316 127 F C -2.661 173.053 175.800 -0.142 0.000 1.136 127 F CA -2.022 55.892 58.000 -0.143 0.000 0.989 127 F CB 2.219 40.953 39.000 -0.443 0.000 1.258 127 F HN 0.141 nan 8.300 nan 0.000 0.451 128 P HA 0.140 nan 4.420 nan 0.000 0.269 128 P C -0.927 175.996 177.300 -0.629 0.000 1.215 128 P CA 0.064 62.352 63.100 -1.352 0.000 0.780 128 P CB 0.905 32.166 31.700 -0.731 0.000 0.898 129 T N 0.149 114.383 114.554 -0.533 0.000 2.848 129 T HA 0.281 4.631 4.350 0.000 0.000 0.285 129 T C 1.041 175.624 174.700 -0.195 0.000 0.995 129 T CA -0.726 61.272 62.100 -0.171 0.000 0.970 129 T CB 0.603 69.556 68.868 0.141 0.000 0.976 129 T HN 0.154 nan 8.240 nan 0.000 0.441 130 V N 3.257 123.086 119.914 -0.142 0.000 3.078 130 V HA 0.196 4.316 4.120 0.000 0.000 0.265 130 V C 2.361 178.284 176.094 -0.284 0.000 1.122 130 V CA 1.901 64.091 62.300 -0.184 0.000 1.141 130 V CB -1.372 30.359 31.823 -0.152 0.000 0.735 130 V HN 0.924 nan 8.190 nan 0.000 0.498 131 G N 0.686 109.275 108.800 -0.352 0.000 2.485 131 G HA2 -0.190 3.771 3.960 0.000 0.000 0.221 131 G HA3 -0.190 3.771 3.960 0.000 0.000 0.221 131 G C 1.435 175.502 174.900 -1.388 0.000 1.115 131 G CA 1.113 45.569 45.100 -1.073 0.000 0.751 131 G HN 0.571 nan 8.290 nan 0.000 0.567 132 L N 0.091 120.823 121.223 -0.818 0.000 2.599 132 L HA 0.308 4.649 4.340 0.000 0.000 0.230 132 L C 0.475 177.182 176.870 -0.273 0.000 1.141 132 L CA -0.069 54.479 54.840 -0.485 0.000 0.877 132 L CB -0.001 41.911 42.059 -0.245 0.000 1.009 132 L HN 0.144 nan 8.230 nan 0.000 0.447 133 I N 0.206 120.615 120.570 -0.268 0.000 2.412 133 I HA 0.211 4.381 4.170 0.000 0.000 0.296 133 I C -0.522 175.516 176.117 -0.133 0.000 0.987 133 I CA -0.661 60.566 61.300 -0.123 0.000 1.180 133 I CB 1.504 39.444 38.000 -0.100 0.000 1.340 133 I HN 0.014 nan 8.210 nan 0.000 0.455 134 D N 3.988 124.362 120.400 -0.044 0.000 2.727 134 D HA 0.720 5.360 4.640 0.000 0.000 0.264 134 D C 0.212 176.521 176.300 0.015 0.000 1.101 134 D CA -0.286 53.688 54.000 -0.044 0.000 1.122 134 D CB 1.237 42.011 40.800 -0.043 0.000 1.390 134 D HN 0.755 nan 8.370 nan 0.000 0.606 135 G N -1.000 107.803 108.800 0.004 0.000 2.642 135 G HA2 -0.219 3.741 3.960 0.000 0.000 0.231 135 G HA3 -0.219 3.741 3.960 0.000 0.000 0.231 135 G C 0.337 175.255 174.900 0.030 0.000 1.338 135 G CA 0.090 45.206 45.100 0.027 0.000 0.883 135 G HN 0.495 nan 8.290 nan 0.000 0.570 136 L N -0.415 120.838 121.223 0.049 0.000 2.201 136 L HA 0.189 4.529 4.340 0.000 0.000 0.212 136 L C 2.586 179.508 176.870 0.086 0.000 1.105 136 L CA 2.276 57.144 54.840 0.047 0.000 0.775 136 L CB -1.152 40.934 42.059 0.045 0.000 0.913 136 L HN 0.578 nan 8.230 nan 0.000 0.440 137 F N 0.882 120.807 119.950 -0.041 0.000 2.069 137 F HA -0.268 4.259 4.527 0.000 0.000 0.298 137 F C 2.778 178.544 175.800 -0.056 0.000 1.113 137 F CA 1.727 59.699 58.000 -0.047 0.000 1.214 137 F CB -0.334 38.637 39.000 -0.049 0.000 0.978 137 F HN 0.024 nan 8.300 nan 0.000 0.474 138 R N 0.876 121.284 120.500 -0.153 0.000 2.096 138 R HA -0.238 4.102 4.340 0.000 0.000 0.240 138 R C 2.380 178.559 176.300 -0.201 0.000 1.139 138 R CA 2.233 58.182 56.100 -0.251 0.000 0.952 138 R CB -1.195 29.017 30.300 -0.147 0.000 0.854 138 R HN 0.577 nan 8.270 nan 0.000 0.436 139 Q N -0.181 119.551 119.800 -0.114 0.000 2.096 139 Q HA -0.162 4.178 4.340 0.000 0.000 0.204 139 Q C 1.750 177.691 176.000 -0.098 0.000 0.982 139 Q CA 1.909 57.661 55.803 -0.086 0.000 0.850 139 Q CB -0.189 28.522 28.738 -0.046 0.000 0.901 139 Q HN 0.535 nan 8.270 nan 0.000 0.422 140 N N -0.058 118.580 118.700 -0.103 0.000 2.120 140 N HA -0.153 4.587 4.740 0.000 0.000 0.188 140 N C 1.958 177.373 175.510 -0.157 0.000 1.024 140 N CA 1.259 54.250 53.050 -0.099 0.000 0.852 140 N CB -0.100 38.357 38.487 -0.050 0.000 1.003 140 N HN 0.285 nan 8.380 nan 0.000 0.424 141 L N 1.488 122.545 121.223 -0.277 0.000 2.042 141 L HA -0.150 4.190 4.340 0.000 0.000 0.210 141 L C 2.320 179.080 176.870 -0.184 0.000 1.076 141 L CA 1.096 55.763 54.840 -0.289 0.000 0.749 141 L CB -0.385 41.413 42.059 -0.436 0.000 0.893 141 L HN 0.129 nan 8.230 nan 0.000 0.432 142 E N 0.285 120.392 120.200 -0.156 0.000 2.153 142 E HA -0.211 4.139 4.350 0.000 0.000 0.194 142 E C 1.942 178.494 176.600 -0.081 0.000 0.988 142 E CA 1.125 57.464 56.400 -0.102 0.000 0.811 142 E CB -0.057 29.593 29.700 -0.084 0.000 0.746 142 E HN 0.593 nan 8.360 nan 0.000 0.466 143 E N -0.097 120.055 120.200 -0.081 0.000 2.371 143 E HA -0.044 4.306 4.350 0.000 0.000 0.194 143 E C 0.851 177.414 176.600 -0.061 0.000 1.012 143 E CA 0.961 57.325 56.400 -0.060 0.000 0.860 143 E CB 0.257 29.927 29.700 -0.050 0.000 0.811 143 E HN 0.153 nan 8.360 nan 0.000 0.502 144 T N -1.967 112.540 114.554 -0.077 0.000 3.331 144 T HA 0.521 4.871 4.350 0.000 0.000 0.282 144 T C 0.468 175.116 174.700 -0.087 0.000 1.010 144 T CA -0.201 61.855 62.100 -0.073 0.000 0.928 144 T CB 0.730 69.557 68.868 -0.068 0.000 1.154 144 T HN 0.206 nan 8.240 nan 0.000 0.516 148 Y N 1.949 122.195 120.300 -0.090 0.000 2.298 148 Y HA -0.061 4.489 4.550 -0.000 0.000 0.287 148 Y C 2.387 178.267 175.900 -0.033 0.000 1.164 148 Y CA 2.453 60.519 58.100 -0.057 0.000 1.229 148 Y CB -0.599 37.835 38.460 -0.044 0.000 0.977 148 Y HN 0.948 nan 8.280 nan 0.000 0.538 149 A N -0.229 122.618 122.820 0.045 0.000 1.969 149 A HA -0.225 4.095 4.320 0.000 0.000 0.218 149 A C 2.047 179.582 177.584 -0.081 0.000 1.169 149 A CA 1.702 53.734 52.037 -0.007 0.000 0.635 149 A CB -0.562 18.451 19.000 0.022 0.000 0.810 149 A HN 0.650 nan 8.150 nan 0.000 0.445 150 Q N -0.438 119.307 119.800 -0.091 0.000 2.167 150 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 150 Q C 1.862 177.777 176.000 -0.143 0.000 0.970 150 Q CA 1.579 57.321 55.803 -0.103 0.000 0.855 150 Q CB -0.151 28.530 28.738 -0.095 0.000 0.911 150 Q HN 0.769 nan 8.270 nan 0.000 0.438 151 E N -0.219 119.845 120.200 -0.226 0.000 2.110 151 E HA -0.161 4.189 4.350 0.000 0.000 0.193 151 E C 1.983 178.410 176.600 -0.288 0.000 0.988 151 E CA 1.260 57.487 56.400 -0.289 0.000 0.804 151 E CB 0.085 29.521 29.700 -0.441 0.000 0.745 151 E HN 0.146 nan 8.360 nan 0.000 0.458 152 V N 1.153 120.877 119.914 -0.316 0.000 2.358 152 V HA -0.179 3.941 4.120 0.000 0.000 0.246 152 V C 1.427 177.460 176.094 -0.102 0.000 1.047 152 V CA 1.167 63.352 62.300 -0.192 0.000 1.035 152 V CB -0.377 31.378 31.823 -0.114 0.000 0.658 152 V HN 0.227 nan 8.190 nan 0.000 0.452 156 A N 1.461 124.281 122.820 0.000 0.000 1.883 156 A HA -0.191 4.129 4.320 0.000 0.000 0.217 156 A C 2.005 179.629 177.584 0.065 0.000 1.186 156 A CA 2.284 54.342 52.037 0.035 0.000 0.624 156 A CB -0.548 18.460 19.000 0.012 0.000 0.822 156 A HN 0.564 nan 8.150 nan 0.000 0.444 157 E N -0.428 119.790 120.200 0.030 0.000 2.106 157 E HA -0.086 4.264 4.350 0.000 0.000 0.192 157 E C 2.338 178.952 176.600 0.023 0.000 0.984 157 E CA 0.846 57.260 56.400 0.023 0.000 0.806 157 E CB -0.287 29.420 29.700 0.012 0.000 0.750 157 E HN 0.625 nan 8.360 nan 0.000 0.458 158 A N 1.145 123.979 122.820 0.024 0.000 1.902 158 A HA -0.246 4.074 4.320 0.000 0.000 0.217 158 A C 1.951 179.557 177.584 0.038 0.000 1.181 158 A CA 1.965 54.010 52.037 0.014 0.000 0.623 158 A CB -0.781 18.218 19.000 -0.001 0.000 0.818 158 A HN 0.298 nan 8.150 nan 0.000 0.443 159 H N 0.151 119.207 119.070 -0.023 0.000 2.352 159 H HA -0.088 4.468 4.556 -0.000 0.000 0.299 159 H C 1.882 177.202 175.328 -0.013 0.000 1.097 159 H CA 2.258 58.296 56.048 -0.017 0.000 1.311 159 H CB -0.143 29.610 29.762 -0.015 0.000 1.377 159 H HN 0.465 nan 8.280 nan 0.000 0.504 160 K N -0.162 120.203 120.400 -0.059 0.000 2.209 160 K HA -0.061 4.259 4.320 0.000 0.000 0.204 160 K C 1.793 178.327 176.600 -0.111 0.000 1.048 160 K CA 1.185 57.408 56.287 -0.107 0.000 0.940 160 K CB 0.029 32.517 32.500 -0.020 0.000 0.729 160 K HN 0.331 nan 8.250 nan 0.000 0.451 161 L N 0.564 121.742 121.223 -0.076 0.000 2.610 161 L HA -0.021 4.319 4.340 0.000 0.000 0.232 161 L C 0.009 176.832 176.870 -0.079 0.000 1.149 161 L CA 0.105 54.907 54.840 -0.062 0.000 0.872 161 L CB -0.347 41.691 42.059 -0.036 0.000 0.992 161 L HN 0.265 nan 8.230 nan 0.000 0.447 162 D N 0.166 120.487 120.400 -0.132 0.000 2.945 162 D HA -0.196 4.444 4.640 0.000 0.000 0.225 162 D C -0.064 176.202 176.300 -0.056 0.000 1.158 162 D CA 0.600 54.524 54.000 -0.126 0.000 0.805 162 D CB -1.010 39.729 40.800 -0.102 0.000 1.098 162 D HN 0.171 nan 8.370 nan 0.000 0.426 163 L N 0.142 121.346 121.223 -0.031 0.000 2.371 163 L HA 0.330 4.670 4.340 0.000 0.000 0.272 163 L C 0.921 177.812 176.870 0.035 0.000 1.124 163 L CA -1.007 53.835 54.840 0.002 0.000 0.816 163 L CB 0.686 42.743 42.059 -0.003 0.000 1.129 163 L HN 0.099 nan 8.230 nan 0.000 0.448 164 L N 2.733 123.981 121.223 0.042 0.000 2.453 164 L HA 0.191 4.531 4.340 0.000 0.000 0.272 164 L C 0.240 177.137 176.870 0.045 0.000 1.182 164 L CA 0.573 55.452 54.840 0.065 0.000 0.858 164 L CB 0.814 42.924 42.059 0.085 0.000 1.120 164 L HN 0.720 nan 8.230 nan 0.000 0.474 165 T N 0.030 114.610 114.554 0.043 0.000 2.812 165 T HA 0.563 4.913 4.350 0.000 0.000 0.282 165 T C 0.043 174.714 174.700 -0.047 0.000 0.990 165 T CA -0.103 61.992 62.100 -0.008 0.000 0.960 165 T CB 1.252 70.121 68.868 0.001 0.000 0.948 165 T HN 0.707 nan 8.240 nan 0.000 0.438 166 T N 0.292 114.776 114.554 -0.116 0.000 3.630 166 T HA 0.431 4.781 4.350 0.000 0.000 0.238 166 T C -2.683 171.828 174.700 -0.315 0.000 1.195 166 T CA -1.499 60.482 62.100 -0.199 0.000 1.433 166 T CB 0.199 68.923 68.868 -0.240 0.000 0.940 166 T HN 0.467 nan 8.240 nan 0.000 0.641 167 P HA 0.207 nan 4.420 nan 0.000 0.272 167 P C -0.771 176.390 177.300 -0.232 0.000 1.230 167 P CA -0.391 62.587 63.100 -0.203 0.000 0.788 167 P CB 0.646 32.303 31.700 -0.072 0.000 0.949 168 Y N 0.063 120.354 120.300 -0.014 0.000 2.319 168 Y HA 0.310 4.860 4.550 -0.000 0.000 0.328 168 Y C 0.979 176.882 175.900 0.004 0.000 1.133 168 Y CA -0.146 57.920 58.100 -0.057 0.000 1.265 168 Y CB 0.695 39.168 38.460 0.021 0.000 1.218 168 Y HN 0.137 nan 8.280 nan 0.000 0.508 169 V N 0.056 119.955 119.914 -0.024 0.000 2.769 169 V HA 0.526 4.646 4.120 0.000 0.000 0.312 169 V C -0.781 175.094 176.094 -0.365 0.000 1.061 169 V CA -0.901 61.391 62.300 -0.014 0.000 0.931 169 V CB 1.859 33.715 31.823 0.056 0.000 1.010 169 V HN 0.667 nan 8.190 nan 0.000 0.433 170 F N 1.566 121.503 119.950 -0.023 0.000 2.746 170 F HA 0.514 5.041 4.527 -0.000 0.000 0.320 170 F C 1.000 176.766 175.800 -0.057 0.000 1.097 170 F CA 0.470 58.445 58.000 -0.042 0.000 1.195 170 F CB 0.710 39.631 39.000 -0.130 0.000 1.056 170 F HN 0.857 nan 8.300 nan 0.000 0.562 171 S N -2.050 113.686 115.700 0.059 0.000 2.611 171 S HA 0.422 4.892 4.470 0.000 0.000 0.268 171 S C -2.636 171.972 174.600 0.014 0.000 1.156 171 S CA -1.189 57.026 58.200 0.026 0.000 0.817 171 S CB 1.741 64.941 63.200 -0.002 0.000 1.122 171 S HN -0.290 nan 8.310 nan 0.000 0.466 172 P HA -0.041 nan 4.420 nan 0.000 0.216 172 P C 0.933 178.243 177.300 0.016 0.000 1.150 172 P CA 1.431 64.539 63.100 0.013 0.000 0.837 172 P CB -0.008 31.698 31.700 0.011 0.000 0.786 173 E N -0.449 119.756 120.200 0.008 0.000 2.051 173 E HA -0.166 4.184 4.350 0.000 0.000 0.192 173 E C 1.753 178.374 176.600 0.035 0.000 0.991 173 E CA 1.264 57.672 56.400 0.013 0.000 0.799 173 E CB -0.935 28.764 29.700 -0.002 0.000 0.748 173 E HN 0.245 nan 8.360 nan 0.000 0.449 174 D N 0.223 120.630 120.400 0.011 0.000 2.123 174 D HA -0.159 4.481 4.640 0.000 0.000 0.196 174 D C 1.831 178.210 176.300 0.131 0.000 0.992 174 D CA 1.571 55.616 54.000 0.074 0.000 0.833 174 D CB -0.443 40.315 40.800 -0.070 0.000 0.954 174 D HN 0.218 nan 8.370 nan 0.000 0.455 175 A N 0.510 123.371 122.820 0.068 0.000 1.877 175 A HA -0.153 4.167 4.320 0.000 0.000 0.216 175 A C 2.541 180.152 177.584 0.045 0.000 1.186 175 A CA 1.450 53.518 52.037 0.052 0.000 0.620 175 A CB -0.850 18.166 19.000 0.028 0.000 0.822 175 A HN 0.146 nan 8.150 nan 0.000 0.443 176 V N 0.225 120.163 119.914 0.039 0.000 2.255 176 V HA -0.142 3.978 4.120 0.000 0.000 0.247 176 V C 2.100 178.215 176.094 0.036 0.000 1.051 176 V CA 1.147 63.465 62.300 0.030 0.000 1.018 176 V CB -1.619 30.219 31.823 0.025 0.000 0.641 176 V HN 0.691 nan 8.190 nan 0.000 0.445 180 K N 0.930 121.312 120.400 -0.031 0.000 2.148 180 K HA 0.080 4.400 4.320 0.000 0.000 0.204 180 K C 1.955 178.523 176.600 -0.053 0.000 1.050 180 K CA 1.173 57.441 56.287 -0.032 0.000 0.942 180 K CB -0.179 32.315 32.500 -0.009 0.000 0.724 180 K HN 0.506 nan 8.250 nan 0.000 0.446 181 A N 0.539 123.324 122.820 -0.059 0.000 2.172 181 A HA 0.028 4.348 4.320 0.000 0.000 0.216 181 A C 1.455 178.931 177.584 -0.180 0.000 1.154 181 A CA 1.298 53.291 52.037 -0.072 0.000 0.701 181 A CB -0.448 18.520 19.000 -0.053 0.000 0.789 181 A HN 0.455 nan 8.150 nan 0.000 0.465 182 G N -2.405 106.224 108.800 -0.286 0.000 2.134 182 G HA2 0.181 4.141 3.960 0.000 0.000 0.209 182 G HA3 0.181 4.141 3.960 0.000 0.000 0.209 182 G C 0.323 174.910 174.900 -0.521 0.000 0.993 182 G CA 0.136 44.833 45.100 -0.672 0.000 0.669 182 G HN 1.584 nan 8.290 nan 0.000 0.519 183 A N 0.149 122.833 122.820 -0.228 0.000 2.567 183 A HA 0.453 4.773 4.320 0.000 0.000 0.240 183 A C 1.306 178.842 177.584 -0.079 0.000 1.053 183 A CA 1.075 53.042 52.037 -0.117 0.000 0.755 183 A CB 0.274 19.229 19.000 -0.075 0.000 0.978 183 A HN 0.316 nan 8.150 nan 0.000 0.507 184 D N 1.256 121.643 120.400 -0.021 0.000 2.162 184 D HA 0.075 4.715 4.640 0.000 0.000 0.205 184 D C 0.263 176.578 176.300 0.026 0.000 0.964 184 D CA 1.411 55.428 54.000 0.029 0.000 0.847 184 D CB 0.164 41.016 40.800 0.086 0.000 0.988 184 D HN 0.578 nan 8.370 nan 0.000 0.480 185 I N 1.196 121.761 120.570 -0.008 0.000 2.533 185 I HA 0.226 4.396 4.170 0.000 0.000 0.290 185 I C -0.762 175.310 176.117 -0.074 0.000 1.056 185 I CA -0.612 60.666 61.300 -0.036 0.000 1.057 185 I CB 2.789 40.747 38.000 -0.070 0.000 1.240 185 I HN -0.293 nan 8.210 nan 0.000 0.423 186 L N 6.225 127.413 121.223 -0.058 0.000 2.295 186 L HA 0.533 4.873 4.340 0.000 0.000 0.285 186 L C -0.579 176.241 176.870 -0.084 0.000 1.035 186 L CA -0.980 53.821 54.840 -0.065 0.000 0.806 186 L CB 1.729 43.774 42.059 -0.024 0.000 1.214 186 L HN 0.263 nan 8.230 nan 0.000 0.426 187 V N 2.110 121.946 119.914 -0.131 0.000 2.318 187 V HA 0.151 4.271 4.120 0.000 0.000 0.271 187 V C 0.027 176.127 176.094 0.009 0.000 1.030 187 V CA -0.590 61.650 62.300 -0.099 0.000 0.844 187 V CB 1.115 32.764 31.823 -0.290 0.000 1.015 187 V HN 0.836 nan 8.190 nan 0.000 0.460 188 C N 6.194 125.506 119.300 0.021 0.000 2.540 188 C HA 0.291 4.751 4.460 0.000 0.000 0.377 188 C C 0.719 175.745 174.990 0.061 0.000 1.274 188 C CA -0.320 58.705 59.018 0.012 0.000 1.718 188 C CB -1.537 26.216 27.740 0.021 0.000 2.391 188 C HN 0.845 nan 8.230 nan 0.000 0.565 192 L N 1.618 122.981 121.223 0.232 0.000 2.499 192 L HA 0.422 4.762 4.340 0.000 0.000 0.273 192 L C 1.196 178.133 176.870 0.111 0.000 1.195 192 L CA 0.240 55.195 54.840 0.192 0.000 0.882 192 L CB 0.101 42.246 42.059 0.143 0.000 1.133 192 L HN 0.628 nan 8.230 nan 0.000 0.483 193 T N 4.999 119.596 114.554 0.072 0.000 2.903 193 T HA 0.472 4.822 4.350 0.000 0.000 0.314 193 T C 0.663 175.384 174.700 0.035 0.000 1.078 193 T CA 0.646 62.754 62.100 0.013 0.000 1.114 193 T CB 0.044 68.906 68.868 -0.010 0.000 0.987 193 T HN 1.298 nan 8.240 nan 0.000 0.548 202 S N -0.348 115.362 115.700 0.017 0.000 2.371 202 S HA 0.312 4.782 4.470 0.000 0.000 0.221 202 S C 1.426 176.042 174.600 0.027 0.000 1.036 202 S CA 1.302 59.515 58.200 0.022 0.000 0.965 202 S CB -0.115 63.101 63.200 0.026 0.000 0.845 202 S HN 0.942 nan 8.310 nan 0.000 0.475 203 G N 0.667 109.487 108.800 0.033 0.000 2.849 203 G HA2 0.419 4.379 3.960 0.000 0.000 0.174 203 G HA3 0.419 4.379 3.960 0.000 0.000 0.174 203 G C -0.886 174.039 174.900 0.040 0.000 1.370 203 G CA -0.620 44.506 45.100 0.042 0.000 1.040 203 G HN 0.325 nan 8.290 nan 0.000 0.582 204 K N 0.560 120.991 120.400 0.052 0.000 2.382 204 K HA 0.295 4.615 4.320 0.000 0.000 0.275 204 K C 0.887 177.512 176.600 0.042 0.000 1.009 204 K CA -0.058 56.259 56.287 0.051 0.000 0.970 204 K CB 0.962 33.502 32.500 0.068 0.000 0.934 204 K HN 0.561 nan 8.250 nan 0.000 0.479 208 D N 0.326 120.766 120.400 0.066 0.000 2.117 208 D HA -0.110 4.530 4.640 0.000 0.000 0.197 208 D C 1.901 178.240 176.300 0.066 0.000 0.987 208 D CA 1.225 55.259 54.000 0.057 0.000 0.829 208 D CB -0.406 40.425 40.800 0.050 0.000 0.961 208 D HN 0.372 nan 8.370 nan 0.000 0.460 209 C N 0.310 119.660 119.300 0.083 0.000 2.429 209 C HA -0.080 4.380 4.460 0.000 0.000 0.277 209 C C 2.964 177.997 174.990 0.071 0.000 1.262 209 C CA 0.129 59.200 59.018 0.087 0.000 1.733 209 C CB -0.858 26.948 27.740 0.109 0.000 2.010 209 C HN 0.170 nan 8.230 nan 0.000 0.483 210 V N 0.927 120.890 119.914 0.082 0.000 2.287 210 V HA -0.228 3.892 4.120 0.000 0.000 0.248 210 V C 2.513 178.617 176.094 0.016 0.000 1.053 210 V CA 2.489 64.807 62.300 0.030 0.000 1.027 210 V CB -0.862 30.983 31.823 0.037 0.000 0.646 210 V HN 0.569 nan 8.190 nan 0.000 0.447 211 S N -0.071 115.648 115.700 0.032 0.000 2.356 211 S HA -0.187 4.283 4.470 0.000 0.000 0.223 211 S C 1.869 176.481 174.600 0.020 0.000 1.032 211 S CA 1.828 60.041 58.200 0.022 0.000 1.005 211 S CB -0.436 62.781 63.200 0.028 0.000 0.867 211 S HN 0.434 nan 8.310 nan 0.000 0.449 212 L N 1.788 123.030 121.223 0.030 0.000 2.056 212 L HA 0.066 4.406 4.340 0.000 0.000 0.207 212 L C 1.913 178.797 176.870 0.023 0.000 1.078 212 L CA 1.512 56.371 54.840 0.031 0.000 0.749 212 L CB -0.578 41.509 42.059 0.047 0.000 0.901 212 L HN 0.287 nan 8.230 nan 0.000 0.433 213 I N -0.259 120.323 120.570 0.021 0.000 2.226 213 I HA -0.286 3.884 4.170 0.000 0.000 0.245 213 I C 2.034 178.147 176.117 -0.007 0.000 1.100 213 I CA 1.089 62.394 61.300 0.008 0.000 1.374 213 I CB -0.525 37.477 38.000 0.005 0.000 1.057 213 I HN 0.356 nan 8.210 nan 0.000 0.413 214 N N 0.467 119.159 118.700 -0.012 0.000 2.188 214 N HA -0.162 4.578 4.740 0.000 0.000 0.184 214 N C 1.797 177.302 175.510 -0.008 0.000 1.018 214 N CA 1.047 54.086 53.050 -0.019 0.000 0.858 214 N CB -0.193 38.279 38.487 -0.024 0.000 0.989 214 N HN 0.336 nan 8.380 nan 0.000 0.426 215 E N 0.516 120.717 120.200 0.001 0.000 2.072 215 E HA -0.052 4.298 4.350 0.000 0.000 0.191 215 E C 2.155 178.759 176.600 0.006 0.000 0.985 215 E CA 0.418 56.821 56.400 0.005 0.000 0.801 215 E CB -0.330 29.375 29.700 0.009 0.000 0.750 215 E HN 0.310 nan 8.360 nan 0.000 0.452 216 C N 0.603 119.908 119.300 0.007 0.000 2.429 216 C HA -0.099 4.361 4.460 0.000 0.000 0.277 216 C C 2.764 177.758 174.990 0.006 0.000 1.262 216 C CA 0.250 59.273 59.018 0.009 0.000 1.733 216 C CB -1.063 26.682 27.740 0.009 0.000 2.010 216 C HN 0.372 nan 8.230 nan 0.000 0.483 217 I N 0.850 121.420 120.570 0.000 0.000 2.163 217 I HA -0.209 3.961 4.170 0.000 0.000 0.243 217 I C 2.588 178.708 176.117 0.004 0.000 1.085 217 I CA 1.498 62.798 61.300 -0.001 0.000 1.347 217 I CB -0.496 37.496 38.000 -0.015 0.000 1.044 217 I HN 0.316 nan 8.210 nan 0.000 0.408 218 E N 0.812 121.013 120.200 0.002 0.000 2.072 218 E HA -0.146 4.204 4.350 0.000 0.000 0.191 218 E C 2.305 178.909 176.600 0.007 0.000 0.985 218 E CA 1.359 57.762 56.400 0.004 0.000 0.801 218 E CB -0.455 29.246 29.700 0.003 0.000 0.750 218 E HN 0.496 nan 8.360 nan 0.000 0.452 219 A N 1.662 124.487 122.820 0.008 0.000 1.858 219 A HA -0.125 4.195 4.320 0.000 0.000 0.216 219 A C 2.451 180.041 177.584 0.010 0.000 1.190 219 A CA 2.392 54.434 52.037 0.009 0.000 0.617 219 A CB -0.794 18.213 19.000 0.011 0.000 0.827 219 A HN 0.272 nan 8.150 nan 0.000 0.443 220 A N -0.429 122.397 122.820 0.011 0.000 1.908 220 A HA -0.182 4.138 4.320 0.000 0.000 0.218 220 A C 2.235 179.825 177.584 0.009 0.000 1.181 220 A CA 1.631 53.674 52.037 0.010 0.000 0.627 220 A CB -0.467 18.539 19.000 0.010 0.000 0.818 220 A HN 0.550 nan 8.150 nan 0.000 0.445 221 R N -0.600 119.907 120.500 0.011 0.000 2.189 221 R HA -0.071 4.269 4.340 0.000 0.000 0.218 221 R C 2.289 178.595 176.300 0.010 0.000 1.074 221 R CA 1.504 57.612 56.100 0.013 0.000 0.991 221 R CB -0.507 29.803 30.300 0.017 0.000 0.883 221 R HN 0.781 nan 8.270 nan 0.000 0.457 222 T N -1.043 113.516 114.554 0.009 0.000 2.962 222 T HA -0.036 4.314 4.350 0.000 0.000 0.270 222 T C 1.735 176.438 174.700 0.006 0.000 1.088 222 T CA 0.725 62.830 62.100 0.007 0.000 1.127 222 T CB -0.013 68.859 68.868 0.007 0.000 0.883 222 T HN -0.037 nan 8.240 nan 0.000 0.493 223 I N 0.543 121.115 120.570 0.004 0.000 2.429 223 I HA 0.331 4.501 4.170 0.000 0.000 0.247 223 I C 1.405 177.522 176.117 -0.000 0.000 1.099 223 I CA 0.618 61.919 61.300 0.001 0.000 1.422 223 I CB -0.678 37.321 38.000 -0.003 0.000 1.112 223 I HN 0.291 nan 8.210 nan 0.000 0.430 224 R N 0.892 121.393 120.500 0.001 0.000 2.549 224 R HA 0.143 4.483 4.340 0.000 0.000 0.291 224 R C 0.208 176.513 176.300 0.010 0.000 1.164 224 R CA -0.213 55.889 56.100 0.002 0.000 0.973 224 R CB 1.109 31.405 30.300 -0.007 0.000 1.210 224 R HN -0.151 nan 8.270 nan 0.000 0.422 225 D N 1.719 122.126 120.400 0.012 0.000 2.182 225 D HA -0.154 4.486 4.640 0.000 0.000 0.201 225 D C 0.559 176.874 176.300 0.025 0.000 0.986 225 D CA 1.605 55.616 54.000 0.018 0.000 0.847 225 D CB 0.434 41.243 40.800 0.016 0.000 0.942 225 D HN 0.698 nan 8.370 nan 0.000 0.467 226 D N -0.533 119.880 120.400 0.021 0.000 2.402 226 D HA 0.014 4.654 4.640 0.000 0.000 0.216 226 D C 0.936 177.255 176.300 0.031 0.000 1.128 226 D CA -0.521 53.493 54.000 0.024 0.000 0.833 226 D CB -0.706 40.103 40.800 0.016 0.000 0.971 226 D HN 0.226 nan 8.370 nan 0.000 0.503 227 I N 0.964 121.552 120.570 0.029 0.000 2.815 227 I HA 0.019 4.189 4.170 0.000 0.000 0.291 227 I C 0.087 176.233 176.117 0.049 0.000 1.209 227 I CA -0.159 61.158 61.300 0.028 0.000 1.431 227 I CB 0.467 38.475 38.000 0.012 0.000 1.351 227 I HN -0.095 nan 8.210 nan 0.000 0.585 228 I N 7.946 128.546 120.570 0.049 0.000 2.428 228 I HA 0.267 4.437 4.170 0.000 0.000 0.289 228 I C -0.255 175.885 176.117 0.039 0.000 1.019 228 I CA -0.381 60.957 61.300 0.063 0.000 1.351 228 I CB 0.853 38.887 38.000 0.058 0.000 1.412 228 I HN 0.359 nan 8.210 nan 0.000 0.513 229 I N 7.186 127.792 120.570 0.058 0.000 2.478 229 I HA 0.444 4.614 4.170 0.000 0.000 0.287 229 I C -0.452 175.678 176.117 0.022 0.000 1.042 229 I CA -0.386 60.928 61.300 0.023 0.000 1.067 229 I CB 1.714 39.724 38.000 0.017 0.000 1.233 229 I HN 0.413 nan 8.210 nan 0.000 0.431 230 L N 4.512 125.738 121.223 0.005 0.000 2.319 230 L HA 0.598 4.938 4.340 0.000 0.000 0.267 230 L C 0.453 177.360 176.870 0.060 0.000 1.011 230 L CA -0.665 54.193 54.840 0.031 0.000 0.818 230 L CB 2.220 44.278 42.059 -0.003 0.000 1.316 230 L HN 0.663 nan 8.230 nan 0.000 0.432 231 S N -0.761 115.019 115.700 0.133 0.000 2.651 231 S HA 0.723 5.193 4.470 0.000 0.000 0.291 231 S C -0.930 173.803 174.600 0.221 0.000 1.141 231 S CA -0.556 57.750 58.200 0.177 0.000 1.027 231 S CB 1.828 65.155 63.200 0.212 0.000 1.043 231 S HN 0.776 nan 8.310 nan 0.000 0.530 232 H N -0.815 118.296 119.070 0.068 0.000 3.112 232 H HA 0.557 5.113 4.556 -0.000 0.000 0.347 232 H C -0.096 175.205 175.328 -0.045 0.000 1.188 232 H CA 0.770 56.801 56.048 -0.029 0.000 1.240 232 H CB 0.980 30.683 29.762 -0.098 0.000 1.920 232 H HN 1.560 nan 8.280 nan 0.000 0.535 233 G N 1.197 109.531 108.800 -0.776 0.000 2.685 233 G HA2 0.380 4.340 3.960 0.000 0.000 0.387 233 G HA3 0.380 4.340 3.960 0.000 0.000 0.387 233 G C 0.748 175.573 174.900 -0.126 0.000 1.324 233 G CA 0.533 45.284 45.100 -0.583 0.000 0.878 233 G HN 2.043 nan 8.290 nan 0.000 0.527 234 G N -0.640 108.154 108.800 -0.009 0.000 2.596 234 G HA2 -0.036 3.924 3.960 0.000 0.000 0.295 234 G HA3 -0.036 3.924 3.960 0.000 0.000 0.295 234 G C -0.481 174.430 174.900 0.020 0.000 1.240 234 G CA 1.433 46.558 45.100 0.042 0.000 0.985 234 G HN 1.607 nan 8.290 nan 0.000 0.555 235 P HA 0.244 nan 4.420 nan 0.000 0.255 235 P C 0.567 177.875 177.300 0.013 0.000 1.301 235 P CA 0.208 63.316 63.100 0.015 0.000 0.817 235 P CB -0.214 31.492 31.700 0.010 0.000 1.259 236 I N 0.082 120.670 120.570 0.029 0.000 2.227 236 I HA 0.206 4.376 4.170 0.000 0.000 0.297 236 I C 1.421 177.552 176.117 0.023 0.000 1.173 236 I CA -0.341 60.982 61.300 0.038 0.000 1.356 236 I CB 0.304 38.384 38.000 0.133 0.000 1.485 236 I HN -0.090 nan 8.210 nan 0.000 0.604 237 A N 4.658 127.459 122.820 -0.031 0.000 2.035 237 A HA 0.154 4.474 4.320 0.000 0.000 0.208 237 A C 0.744 178.291 177.584 -0.062 0.000 1.206 237 A CA 0.454 52.483 52.037 -0.013 0.000 0.773 237 A CB 0.006 19.000 19.000 -0.011 0.000 0.878 237 A HN 0.675 nan 8.150 nan 0.000 0.469 238 N N -2.292 116.326 118.700 -0.137 0.000 2.629 238 N HA 0.483 5.223 4.740 0.000 0.000 0.279 238 N C -2.866 172.500 175.510 -0.241 0.000 1.344 238 N CA -1.913 51.047 53.050 -0.150 0.000 0.789 238 N CB 0.565 39.002 38.487 -0.084 0.000 1.508 238 N HN -0.295 nan 8.380 nan 0.000 0.516 239 P HA -0.099 nan 4.420 nan 0.000 0.216 239 P C 0.468 177.681 177.300 -0.146 0.000 1.150 239 P CA 1.501 64.483 63.100 -0.197 0.000 0.837 239 P CB 0.238 31.873 31.700 -0.109 0.000 0.786 240 E N -0.527 119.617 120.200 -0.094 0.000 2.077 240 E HA -0.167 4.183 4.350 0.000 0.000 0.193 240 E C 1.740 178.327 176.600 -0.023 0.000 0.989 240 E CA 1.199 57.570 56.400 -0.047 0.000 0.800 240 E CB -0.990 28.686 29.700 -0.039 0.000 0.746 240 E HN 0.314 nan 8.360 nan 0.000 0.452 241 D N 0.302 120.664 120.400 -0.062 0.000 2.097 241 D HA -0.149 4.491 4.640 0.000 0.000 0.195 241 D C 1.858 178.152 176.300 -0.010 0.000 0.989 241 D CA 1.605 55.595 54.000 -0.017 0.000 0.827 241 D CB -0.394 40.365 40.800 -0.068 0.000 0.966 241 D HN 0.221 nan 8.370 nan 0.000 0.456 242 A N 0.910 123.609 122.820 -0.203 0.000 1.933 242 A HA -0.186 4.134 4.320 0.000 0.000 0.218 242 A C 2.199 179.730 177.584 -0.088 0.000 1.175 242 A CA 1.384 53.271 52.037 -0.248 0.000 0.628 242 A CB -0.479 18.154 19.000 -0.612 0.000 0.814 242 A HN 0.092 nan 8.150 nan 0.000 0.444 243 R N -1.730 118.736 120.500 -0.058 0.000 2.075 243 R HA -0.126 4.214 4.340 0.000 0.000 0.232 243 R C 1.960 178.267 176.300 0.012 0.000 1.126 243 R CA 1.597 57.688 56.100 -0.017 0.000 0.963 243 R CB -0.418 29.879 30.300 -0.005 0.000 0.858 243 R HN 0.536 nan 8.270 nan 0.000 0.435 244 F N 1.456 121.371 119.950 -0.058 0.000 2.095 244 F HA -0.242 4.285 4.527 -0.000 0.000 0.298 244 F C 1.852 177.632 175.800 -0.033 0.000 1.104 244 F CA 1.377 59.352 58.000 -0.041 0.000 1.232 244 F CB -0.201 38.774 39.000 -0.041 0.000 0.987 244 F HN -0.042 nan 8.300 nan 0.000 0.475 245 I N 0.462 120.902 120.570 -0.217 0.000 2.286 245 I HA -0.280 3.890 4.170 0.000 0.000 0.248 245 I C 2.512 178.486 176.117 -0.239 0.000 1.115 245 I CA 1.222 62.361 61.300 -0.269 0.000 1.392 245 I CB -1.415 36.559 38.000 -0.045 0.000 1.065 245 I HN 0.285 nan 8.210 nan 0.000 0.418 246 L N 0.342 121.473 121.223 -0.153 0.000 2.042 246 L HA -0.247 4.093 4.340 0.000 0.000 0.210 246 L C 2.216 178.986 176.870 -0.167 0.000 1.076 246 L CA 1.438 56.198 54.840 -0.134 0.000 0.749 246 L CB -0.747 41.271 42.059 -0.068 0.000 0.893 246 L HN 0.209 nan 8.230 nan 0.000 0.432 247 D N -0.544 119.741 120.400 -0.192 0.000 2.144 247 D HA -0.131 4.509 4.640 0.000 0.000 0.199 247 D C 2.289 178.445 176.300 -0.239 0.000 0.984 247 D CA 1.288 55.182 54.000 -0.176 0.000 0.834 247 D CB 0.013 40.733 40.800 -0.134 0.000 0.955 247 D HN 0.148 nan 8.370 nan 0.000 0.465 248 S N -0.967 114.489 115.700 -0.407 0.000 2.503 248 S HA 0.069 4.539 4.470 0.000 0.000 0.215 248 S C 0.625 175.078 174.600 -0.245 0.000 1.003 248 S CA -0.103 57.864 58.200 -0.389 0.000 0.910 248 S CB 0.715 63.480 63.200 -0.725 0.000 0.790 248 S HN 0.218 nan 8.310 nan 0.000 0.514 249 C N 3.027 122.192 119.300 -0.225 0.000 2.521 249 C HA 0.413 4.873 4.460 0.000 0.000 0.291 249 C C 1.305 176.194 174.990 -0.167 0.000 1.074 249 C CA -0.998 57.923 59.018 -0.161 0.000 1.495 249 C CB 0.439 28.094 27.740 -0.143 0.000 1.862 249 C HN 0.378 nan 8.230 nan 0.000 0.418 250 Q N 1.587 121.306 119.800 -0.135 0.000 2.170 250 Q HA -0.072 4.268 4.340 0.000 0.000 0.203 250 Q C 2.032 177.908 176.000 -0.205 0.000 0.976 250 Q CA 1.626 57.348 55.803 -0.135 0.000 0.858 250 Q CB -0.081 28.615 28.738 -0.070 0.000 0.907 250 Q HN 0.970 nan 8.270 nan 0.000 0.433 251 G N -0.419 108.277 108.800 -0.173 0.000 3.088 251 G HA2 -0.017 3.943 3.960 0.000 0.000 0.212 251 G HA3 -0.017 3.943 3.960 0.000 0.000 0.212 251 G C 0.166 174.874 174.900 -0.320 0.000 1.173 251 G CA -0.253 44.734 45.100 -0.188 0.000 0.779 251 G HN 0.315 nan 8.290 nan 0.000 0.540 252 C N 0.806 119.885 119.300 -0.369 0.000 2.415 252 C HA 0.577 5.037 4.460 0.000 0.000 0.369 252 C C 0.656 175.401 174.990 -0.409 0.000 1.279 252 C CA -0.702 58.161 59.018 -0.259 0.000 1.886 252 C CB -0.622 27.033 27.740 -0.141 0.000 2.468 252 C HN 0.561 nan 8.230 nan 0.000 0.553 253 H N 3.073 122.149 119.070 0.010 0.000 2.475 253 H HA 0.465 5.021 4.556 -0.000 0.000 0.276 253 H C 0.886 176.226 175.328 0.019 0.000 1.126 253 H CA 0.699 56.754 56.048 0.011 0.000 1.023 253 H CB 0.453 30.220 29.762 0.009 0.000 1.669 253 H HN 1.021 nan 8.280 nan 0.000 0.573 254 G N -0.194 108.665 108.800 0.099 0.000 2.404 254 G HA2 0.190 4.150 3.960 0.000 0.000 0.253 254 G HA3 0.190 4.150 3.960 0.000 0.000 0.253 254 G C -2.085 172.941 174.900 0.209 0.000 1.253 254 G CA -0.805 44.371 45.100 0.127 0.000 0.917 254 G HN 0.063 nan 8.290 nan 0.000 0.480 255 F N 0.080 120.046 119.950 0.027 0.000 2.596 255 F HA 0.723 5.250 4.527 -0.000 0.000 0.311 255 F C -1.862 173.995 175.800 0.096 0.000 1.116 255 F CA -1.356 56.678 58.000 0.058 0.000 0.957 255 F CB 1.962 40.980 39.000 0.031 0.000 1.250 255 F HN 0.689 nan 8.300 nan 0.000 0.444 256 Y N 4.802 124.601 120.300 -0.835 0.000 2.328 256 Y HA 0.735 5.285 4.550 -0.000 0.000 0.337 256 Y C -0.424 174.856 175.900 -1.033 0.000 0.966 256 Y CA -0.764 56.913 58.100 -0.704 0.000 1.136 256 Y CB 1.529 39.744 38.460 -0.407 0.000 1.170 256 Y HN 0.800 nan 8.280 nan 0.000 0.470 257 G N 2.884 110.908 108.800 -1.295 0.000 2.495 257 G HA2 0.625 4.585 3.960 0.000 0.000 0.318 257 G HA3 0.625 4.585 3.960 0.000 0.000 0.318 257 G C -0.776 173.744 174.900 -0.633 0.000 1.257 257 G CA -0.233 44.463 45.100 -0.674 0.000 0.962 257 G HN 0.941 nan 8.290 nan 0.000 0.483 258 A N 1.398 124.052 122.820 -0.277 0.000 1.922 258 A HA 0.439 4.759 4.320 0.000 0.000 0.192 258 A C 2.313 179.876 177.584 -0.035 0.000 2.007 258 A CA 1.362 53.287 52.037 -0.187 0.000 1.054 258 A CB -0.654 18.308 19.000 -0.064 0.000 1.106 258 A HN 1.101 nan 8.150 nan 0.000 0.639 259 S N 1.072 116.803 115.700 0.052 0.000 2.374 259 S HA -0.125 4.345 4.470 0.000 0.000 0.227 259 S C 1.537 176.166 174.600 0.048 0.000 1.037 259 S CA 1.940 60.178 58.200 0.063 0.000 1.024 259 S CB -0.778 62.477 63.200 0.092 0.000 0.861 259 S HN 1.078 nan 8.310 nan 0.000 0.456 263 R N 1.172 121.681 120.500 0.016 0.000 2.064 263 R HA -0.006 4.334 4.340 0.000 0.000 0.228 263 R C 2.220 178.537 176.300 0.028 0.000 1.144 263 R CA 1.682 57.800 56.100 0.029 0.000 0.932 263 R CB -0.305 30.022 30.300 0.044 0.000 0.833 263 R HN 0.219 nan 8.270 nan 0.000 0.429 264 L N 1.228 122.468 121.223 0.029 0.000 2.012 264 L HA -0.029 4.311 4.340 0.000 0.000 0.210 264 L C -1.008 175.874 176.870 0.020 0.000 1.073 264 L CA 1.833 56.689 54.840 0.026 0.000 0.748 264 L CB -1.114 40.961 42.059 0.026 0.000 0.891 264 L HN 0.154 nan 8.230 nan 0.000 0.431 265 P HA -0.162 nan 4.420 nan 0.000 0.215 265 P C 1.566 178.876 177.300 0.016 0.000 1.157 265 P CA 2.169 65.278 63.100 0.014 0.000 0.868 265 P CB -0.182 31.525 31.700 0.012 0.000 0.788 266 A N -0.402 122.429 122.820 0.018 0.000 1.873 266 A HA -0.235 4.085 4.320 0.000 0.000 0.215 266 A C 2.298 179.896 177.584 0.024 0.000 1.186 266 A CA 1.789 53.838 52.037 0.020 0.000 0.616 266 A CB -1.442 17.570 19.000 0.020 0.000 0.823 266 A HN 0.130 nan 8.150 nan 0.000 0.442 267 E N -0.291 119.924 120.200 0.025 0.000 2.086 267 E HA -0.273 4.077 4.350 0.000 0.000 0.205 267 E C 2.014 178.628 176.600 0.024 0.000 1.027 267 E CA 1.994 58.409 56.400 0.026 0.000 0.830 267 E CB -0.138 29.578 29.700 0.027 0.000 0.751 267 E HN 0.762 nan 8.360 nan 0.000 0.456 268 E N -0.527 119.685 120.200 0.021 0.000 2.107 268 E HA -0.137 4.213 4.350 0.000 0.000 0.191 268 E C 1.994 178.605 176.600 0.019 0.000 0.982 268 E CA 0.700 57.111 56.400 0.018 0.000 0.809 268 E CB -0.069 29.639 29.700 0.014 0.000 0.756 268 E HN 0.302 nan 8.360 nan 0.000 0.459 269 A N 1.272 124.104 122.820 0.020 0.000 1.898 269 A HA -0.141 4.179 4.320 0.000 0.000 0.216 269 A C 2.165 179.768 177.584 0.032 0.000 1.181 269 A CA 0.940 52.990 52.037 0.021 0.000 0.620 269 A CB -0.520 18.492 19.000 0.020 0.000 0.819 269 A HN 0.119 nan 8.150 nan 0.000 0.442 270 I N -1.051 119.540 120.570 0.035 0.000 2.252 270 I HA -0.232 3.938 4.170 0.000 0.000 0.245 270 I C 2.724 178.871 176.117 0.050 0.000 1.102 270 I CA 1.597 62.924 61.300 0.046 0.000 1.385 270 I CB -0.329 37.694 38.000 0.039 0.000 1.064 270 I HN 0.384 nan 8.210 nan 0.000 0.414 271 R N 0.850 121.373 120.500 0.038 0.000 2.066 271 R HA -0.137 4.203 4.340 0.000 0.000 0.232 271 R C 2.446 178.769 176.300 0.038 0.000 1.131 271 R CA 1.897 58.019 56.100 0.037 0.000 0.955 271 R CB -0.098 30.218 30.300 0.027 0.000 0.851 271 R HN 0.189 nan 8.270 nan 0.000 0.432 272 S N 0.696 116.413 115.700 0.029 0.000 2.382 272 S HA -0.197 4.273 4.470 0.000 0.000 0.228 272 S C 1.739 176.353 174.600 0.023 0.000 1.027 272 S CA 1.435 59.646 58.200 0.018 0.000 0.991 272 S CB -0.264 62.940 63.200 0.007 0.000 0.823 272 S HN 0.333 nan 8.310 nan 0.000 0.469 273 Q N 1.388 121.214 119.800 0.044 0.000 2.050 273 Q HA -0.080 4.260 4.340 0.000 0.000 0.202 273 Q C 2.098 178.197 176.000 0.164 0.000 0.980 273 Q CA 2.039 57.885 55.803 0.071 0.000 0.840 273 Q CB -1.033 27.775 28.738 0.117 0.000 0.898 273 Q HN 0.477 nan 8.270 nan 0.000 0.424 274 T N 0.933 115.584 114.554 0.162 0.000 2.684 274 T HA -0.145 4.205 4.350 0.000 0.000 0.267 274 T C 1.737 176.528 174.700 0.151 0.000 1.036 274 T CA 1.515 63.722 62.100 0.178 0.000 1.148 274 T CB -0.345 68.582 68.868 0.097 0.000 0.863 274 T HN 0.225 nan 8.240 nan 0.000 0.436 275 L N 0.757 122.031 121.223 0.085 0.000 2.012 275 L HA -0.128 4.212 4.340 0.000 0.000 0.210 275 L C 3.069 179.963 176.870 0.041 0.000 1.073 275 L CA 1.301 56.174 54.840 0.055 0.000 0.748 275 L CB -0.737 41.339 42.059 0.028 0.000 0.891 275 L HN 0.248 nan 8.230 nan 0.000 0.431 276 A N -0.166 122.654 122.820 0.000 0.000 1.917 276 A HA -0.242 4.078 4.320 0.000 0.000 0.219 276 A C 2.050 179.566 177.584 -0.113 0.000 1.182 276 A CA 1.771 53.753 52.037 -0.092 0.000 0.633 276 A CB -0.843 18.047 19.000 -0.183 0.000 0.819 276 A HN 0.308 nan 8.150 nan 0.000 0.448 277 F N 0.082 120.034 119.950 0.003 0.000 2.146 277 F HA -0.075 4.452 4.527 0.000 0.000 0.298 277 F C 2.286 178.087 175.800 0.002 0.000 1.096 277 F CA 1.563 59.565 58.000 0.003 0.000 1.275 277 F CB -0.071 38.931 39.000 0.003 0.000 1.008 277 F HN 0.028 nan 8.300 nan 0.000 0.480 278 K N 0.058 120.575 120.400 0.194 0.000 2.360 278 K HA 0.005 4.325 4.320 0.000 0.000 0.201 278 K C 1.949 178.590 176.600 0.069 0.000 1.046 278 K CA 0.952 57.304 56.287 0.109 0.000 0.945 278 K CB -0.618 31.928 32.500 0.077 0.000 0.750 278 K HN 0.247 nan 8.250 nan 0.000 0.464 279 A N 1.468 124.318 122.820 0.051 0.000 2.178 279 A HA 0.083 4.403 4.320 0.000 0.000 0.211 279 A C 1.195 178.789 177.584 0.018 0.000 1.157 279 A CA -0.232 51.818 52.037 0.022 0.000 0.780 279 A CB -0.478 18.522 19.000 0.001 0.000 0.828 279 A HN 0.376 nan 8.150 nan 0.000 0.476 280 I N -2.170 118.420 120.570 0.032 0.000 2.836 280 I HA 0.473 4.643 4.170 0.000 0.000 0.285 280 I C -0.333 175.802 176.117 0.030 0.000 1.174 280 I CA -0.323 60.994 61.300 0.028 0.000 1.405 280 I CB 0.459 38.489 38.000 0.049 0.000 1.385 280 I HN -0.033 nan 8.210 nan 0.000 0.594 281 R N 4.071 124.584 120.500 0.021 0.000 2.668 281 R HA 0.459 4.799 4.340 0.000 0.000 0.272 281 R C -0.853 175.456 176.300 0.016 0.000 1.019 281 R CA -1.061 55.050 56.100 0.018 0.000 0.894 281 R CB 1.844 32.151 30.300 0.012 0.000 1.228 281 R HN 0.762 nan 8.270 nan 0.000 0.460 282 R N 1.235 121.744 120.500 0.016 0.000 2.811 282 R HA 0.037 4.377 4.340 0.000 0.000 0.265 282 R C 0.454 176.759 176.300 0.009 0.000 1.026 282 R CA -0.016 56.091 56.100 0.013 0.000 1.142 282 R CB 0.437 30.744 30.300 0.012 0.000 1.027 282 R HN 0.295 nan 8.270 nan 0.000 0.465 283 Q N 0.455 120.260 119.800 0.008 0.000 2.368 283 Q HA 0.210 4.550 4.340 0.000 0.000 0.237 283 Q C -1.213 174.790 176.000 0.005 0.000 0.987 283 Q CA -0.524 55.283 55.803 0.005 0.000 0.896 283 Q CB -0.228 28.512 28.738 0.005 0.000 1.241 283 Q HN 0.652 nan 8.270 nan 0.000 0.485 284 P HA 0.000 nan 4.420 nan 0.000 0.216 284 P CA 0.000 63.102 63.100 0.003 0.000 0.800 284 P CB 0.000 31.701 31.700 0.002 0.000 0.726