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 3pnd_1_D DATA FIRST_RESID 33 DATA SEQUENCE AQVLEGKTMG TLWRVSVVGI DAKRAAELQT KIQTQLDADD WLLSTYKNDS DATA SEQUENCE ALMRFNHSRS LAPWPVSEAM ADIVTSALRI GAKTDGAMDI TVGPLVNLWG DATA SEQUENCE FGPDRQPLHI PTPAQIDAAK AKTGLQHLQV IDRAGHQFLQ KDLPDLYVDL DATA SEQUENCE STVGEGYAAD HLARLMEQEG IARYLVSVGG ALSSRGMNAQ GQPWRVAIQK DATA SEQUENCE PTXXXXXXQA IVDINGHGIS TSGSYRNYYE LDGKRVSHVI DPQTGRPIEH DATA SEQUENCE NLVSVTVIAP TALEADGWDT GLMVLGTQKA QEVVRREGLA VFMIMKEGEG DATA SEQUENCE FKTWMSPQFK TFLVSD 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 33 A HA 0.000 nan 4.320 nan 0.000 0.244 33 A C 0.000 177.650 177.584 0.110 0.000 1.274 33 A CA 0.000 52.105 52.037 0.113 0.000 0.836 33 A CB 0.000 19.092 19.000 0.153 0.000 0.831 34 Q N 1.195 121.063 119.800 0.113 0.000 2.288 34 Q HA 0.471 4.811 4.340 0.000 0.000 0.258 34 Q C -0.381 175.680 176.000 0.102 0.000 0.957 34 Q CA -0.088 55.769 55.803 0.091 0.000 0.919 34 Q CB 1.771 30.556 28.738 0.078 0.000 1.185 34 Q HN 0.578 nan 8.270 nan 0.000 0.408 35 V N 5.021 124.982 119.914 0.079 0.000 2.448 35 V HA 0.505 4.625 4.120 0.000 0.000 0.295 35 V C -0.171 175.949 176.094 0.045 0.000 1.025 35 V CA -0.605 61.736 62.300 0.068 0.000 0.859 35 V CB 1.531 33.389 31.823 0.057 0.000 0.988 35 V HN 0.573 nan 8.190 nan 0.000 0.431 36 L N 4.746 126.005 121.223 0.061 0.000 2.370 36 L HA 0.893 5.233 4.340 0.000 0.000 0.266 36 L C -0.534 176.258 176.870 -0.130 0.000 1.002 36 L CA -0.529 54.337 54.840 0.044 0.000 0.818 36 L CB 2.277 44.461 42.059 0.209 0.000 1.325 36 L HN 0.860 nan 8.230 nan 0.000 0.418 37 E N 0.910 120.834 120.200 -0.460 0.000 2.412 37 E HA 0.881 5.231 4.350 0.000 0.000 0.279 37 E C -0.916 174.933 176.600 -1.251 0.000 0.984 37 E CA -0.596 55.183 56.400 -1.035 0.000 0.788 37 E CB 2.213 31.596 29.700 -0.529 0.000 1.277 37 E HN 0.688 nan 8.360 nan 0.000 0.455 38 G N 0.847 108.585 108.800 -1.771 0.000 2.500 38 G HA2 0.454 4.414 3.960 0.000 0.000 0.299 38 G HA3 0.454 4.414 3.960 0.000 0.000 0.299 38 G C -1.448 173.017 174.900 -0.724 0.000 1.242 38 G CA -1.001 43.513 45.100 -0.977 0.000 0.859 38 G HN 0.454 nan 8.290 nan 0.000 0.481 39 K N -0.370 119.965 120.400 -0.107 0.000 2.203 39 K HA 0.754 5.074 4.320 0.000 0.000 0.251 39 K C -1.128 175.658 176.600 0.309 0.000 0.944 39 K CA -0.563 55.764 56.287 0.067 0.000 0.829 39 K CB 2.139 34.654 32.500 0.025 0.000 1.125 39 K HN 0.566 nan 8.250 nan 0.000 0.430 40 T N 1.481 116.178 114.554 0.239 0.000 3.087 40 T HA 0.247 4.597 4.350 0.000 0.000 0.351 40 T C -0.855 173.890 174.700 0.074 0.000 1.520 40 T CA -0.571 61.633 62.100 0.174 0.000 1.111 40 T CB 0.482 69.472 68.868 0.202 0.000 1.353 40 T HN 0.776 nan 8.240 nan 0.000 0.481 41 M N 2.477 122.083 119.600 0.011 0.000 2.302 41 M HA -0.211 4.270 4.480 0.000 0.000 0.200 41 M C 1.070 177.316 176.300 -0.090 0.000 0.366 41 M CA 1.291 56.567 55.300 -0.041 0.000 0.440 41 M CB -1.911 30.692 32.600 0.006 0.000 1.475 41 M HN 1.413 nan 8.290 nan 0.000 0.905 42 G N -0.724 108.013 108.800 -0.105 0.000 2.203 42 G HA2 -0.290 3.670 3.960 0.000 0.000 0.263 42 G HA3 -0.290 3.670 3.960 0.000 0.000 0.263 42 G C 0.073 174.932 174.900 -0.068 0.000 1.012 42 G CA 1.134 46.159 45.100 -0.125 0.000 0.749 42 G HN 0.768 nan 8.290 nan 0.000 0.512 43 T N -1.641 112.899 114.554 -0.024 0.000 2.618 43 T HA 0.707 5.057 4.350 0.000 0.000 0.293 43 T C -0.783 173.926 174.700 0.015 0.000 1.093 43 T CA -0.482 61.614 62.100 -0.006 0.000 1.061 43 T CB 0.995 69.868 68.868 0.007 0.000 1.498 43 T HN 0.580 nan 8.240 nan 0.000 0.494 44 L N 2.238 123.465 121.223 0.007 0.000 2.334 44 L HA 0.704 5.044 4.340 0.000 0.000 0.273 44 L C -0.448 176.453 176.870 0.052 0.000 1.013 44 L CA -1.081 53.737 54.840 -0.038 0.000 0.816 44 L CB 1.528 43.526 42.059 -0.101 0.000 1.278 44 L HN 0.647 nan 8.230 nan 0.000 0.431 45 W N 1.860 123.146 121.300 -0.024 0.000 2.706 45 W HA 0.800 5.460 4.660 0.000 0.000 0.346 45 W C -1.299 175.201 176.519 -0.031 0.000 1.071 45 W CA -1.005 56.322 57.345 -0.029 0.000 1.206 45 W CB 1.509 30.948 29.460 -0.036 0.000 1.413 45 W HN 0.479 nan 8.180 nan 0.000 0.542 46 R N 1.661 122.338 120.500 0.295 0.000 2.564 46 R HA 0.548 4.888 4.340 0.000 0.000 0.284 46 R C -1.525 174.923 176.300 0.247 0.000 1.031 46 R CA -0.810 55.374 56.100 0.139 0.000 0.904 46 R CB 2.785 33.090 30.300 0.010 0.000 1.199 46 R HN 0.354 nan 8.270 nan 0.000 0.443 47 V N 1.480 121.548 119.914 0.257 0.000 2.588 47 V HA 0.488 4.608 4.120 0.000 0.000 0.304 47 V C -0.755 175.383 176.094 0.073 0.000 1.042 47 V CA -0.617 61.776 62.300 0.155 0.000 0.877 47 V CB 2.031 33.976 31.823 0.203 0.000 0.996 47 V HN 0.732 nan 8.190 nan 0.000 0.425 48 S N 3.983 119.667 115.700 -0.027 0.000 2.519 48 S HA 0.829 5.300 4.470 0.000 0.000 0.309 48 S C -0.855 173.768 174.600 0.037 0.000 1.100 48 S CA -0.499 57.708 58.200 0.011 0.000 1.059 48 S CB 1.316 64.525 63.200 0.015 0.000 1.008 48 S HN 0.926 nan 8.310 nan 0.000 0.478 49 V N 2.560 122.577 119.914 0.172 0.000 2.823 49 V HA 0.884 5.004 4.120 0.000 0.000 0.312 49 V C -0.807 175.445 176.094 0.263 0.000 1.072 49 V CA -0.819 61.616 62.300 0.225 0.000 0.937 49 V CB 1.545 33.450 31.823 0.137 0.000 1.013 49 V HN 0.556 nan 8.190 nan 0.000 0.430 50 V N 2.925 123.011 119.914 0.287 0.000 2.540 50 V HA 0.916 5.036 4.120 0.000 0.000 0.302 50 V C 1.034 177.211 176.094 0.138 0.000 1.035 50 V CA 0.490 62.905 62.300 0.192 0.000 0.873 50 V CB 0.684 32.607 31.823 0.166 0.000 0.992 50 V HN 1.661 nan 8.190 nan 0.000 0.428 51 G N 4.164 113.019 108.800 0.092 0.000 2.296 51 G HA2 -0.128 3.832 3.960 0.000 0.000 0.188 51 G HA3 -0.128 3.832 3.960 0.000 0.000 0.188 51 G C -0.112 174.821 174.900 0.055 0.000 1.000 51 G CA -0.002 45.140 45.100 0.069 0.000 0.672 51 G HN 1.027 nan 8.290 nan 0.000 0.483 52 I N -0.788 119.818 120.570 0.060 0.000 2.693 52 I HA 0.816 4.986 4.170 0.000 0.000 0.303 52 I C -0.179 175.962 176.117 0.040 0.000 1.025 52 I CA -1.242 60.085 61.300 0.045 0.000 1.086 52 I CB 1.727 39.752 38.000 0.042 0.000 1.268 52 I HN -0.058 nan 8.210 nan 0.000 0.440 53 D N 3.179 123.597 120.400 0.031 0.000 2.368 53 D HA 0.309 4.949 4.640 0.000 0.000 0.240 53 D C 1.091 177.408 176.300 0.028 0.000 1.169 53 D CA 0.434 54.450 54.000 0.026 0.000 0.906 53 D CB 1.829 42.641 40.800 0.020 0.000 1.187 53 D HN 0.738 nan 8.370 nan 0.000 0.435 54 A N 3.160 125.996 122.820 0.026 0.000 2.019 54 A HA -0.149 4.172 4.320 0.000 0.000 0.219 54 A C 1.964 179.563 177.584 0.024 0.000 1.164 54 A CA 1.485 53.538 52.037 0.027 0.000 0.644 54 A CB -0.483 18.531 19.000 0.024 0.000 0.805 54 A HN 0.668 nan 8.150 nan 0.000 0.449 55 K N -0.472 119.940 120.400 0.020 0.000 2.062 55 K HA -0.116 4.205 4.320 0.000 0.000 0.205 55 K C 2.128 178.738 176.600 0.017 0.000 1.051 55 K CA 0.910 57.208 56.287 0.017 0.000 0.941 55 K CB -0.087 32.422 32.500 0.014 0.000 0.719 55 K HN 0.335 nan 8.250 nan 0.000 0.440 56 R N 0.145 120.655 120.500 0.018 0.000 2.092 56 R HA -0.048 4.293 4.340 0.000 0.000 0.231 56 R C 2.259 178.571 176.300 0.019 0.000 1.119 56 R CA 1.151 57.260 56.100 0.015 0.000 0.970 56 R CB -0.647 29.661 30.300 0.015 0.000 0.864 56 R HN 0.221 nan 8.270 nan 0.000 0.440 57 A N 1.761 124.598 122.820 0.028 0.000 1.933 57 A HA -0.038 4.282 4.320 0.000 0.000 0.218 57 A C 2.451 180.061 177.584 0.043 0.000 1.175 57 A CA 1.706 53.766 52.037 0.039 0.000 0.628 57 A CB -0.505 18.524 19.000 0.047 0.000 0.814 57 A HN 0.350 nan 8.150 nan 0.000 0.444 58 A N -0.201 122.641 122.820 0.036 0.000 1.969 58 A HA -0.147 4.173 4.320 0.000 0.000 0.218 58 A C 1.879 179.482 177.584 0.032 0.000 1.169 58 A CA 1.594 53.653 52.037 0.037 0.000 0.635 58 A CB -0.440 18.577 19.000 0.028 0.000 0.810 58 A HN 0.645 nan 8.150 nan 0.000 0.445 59 E N -0.494 119.718 120.200 0.020 0.000 2.208 59 E HA -0.007 4.343 4.350 0.000 0.000 0.193 59 E C 1.871 178.471 176.600 0.000 0.000 0.988 59 E CA 0.395 56.800 56.400 0.009 0.000 0.828 59 E CB -0.135 29.567 29.700 0.003 0.000 0.763 59 E HN 0.586 nan 8.360 nan 0.000 0.478 60 L N 0.860 122.085 121.223 0.004 0.000 2.109 60 L HA -0.214 4.126 4.340 0.000 0.000 0.207 60 L C 2.624 179.488 176.870 -0.010 0.000 1.086 60 L CA 1.162 55.993 54.840 -0.016 0.000 0.760 60 L CB -0.079 41.976 42.059 -0.007 0.000 0.910 60 L HN 0.169 nan 8.230 nan 0.000 0.437 61 Q N -0.344 119.488 119.800 0.054 0.000 2.077 61 Q HA -0.232 4.108 4.340 0.000 0.000 0.206 61 Q C 1.836 177.873 176.000 0.062 0.000 0.989 61 Q CA 2.955 58.834 55.803 0.126 0.000 0.853 61 Q CB -0.220 28.611 28.738 0.155 0.000 0.907 61 Q HN 0.418 nan 8.270 nan 0.000 0.418 62 T N 0.389 114.960 114.554 0.029 0.000 2.708 62 T HA -0.124 4.226 4.350 0.000 0.000 0.266 62 T C 1.576 176.252 174.700 -0.039 0.000 1.037 62 T CA 1.598 63.703 62.100 0.008 0.000 1.146 62 T CB -0.171 68.701 68.868 0.007 0.000 0.865 62 T HN 0.328 nan 8.240 nan 0.000 0.435 63 K N 0.555 120.916 120.400 -0.066 0.000 2.057 63 K HA 0.071 4.392 4.320 0.000 0.000 0.206 63 K C 2.262 178.754 176.600 -0.180 0.000 1.050 63 K CA 0.997 57.221 56.287 -0.106 0.000 0.935 63 K CB -0.334 32.104 32.500 -0.102 0.000 0.715 63 K HN 0.307 nan 8.250 nan 0.000 0.439 64 I N 0.999 121.425 120.570 -0.240 0.000 2.163 64 I HA -0.314 3.856 4.170 0.000 0.000 0.243 64 I C 2.665 178.509 176.117 -0.455 0.000 1.085 64 I CA 1.218 62.258 61.300 -0.434 0.000 1.347 64 I CB -0.167 37.450 38.000 -0.638 0.000 1.044 64 I HN 0.151 nan 8.210 nan 0.000 0.408 65 Q N 0.621 120.248 119.800 -0.288 0.000 2.084 65 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 65 Q C 2.144 178.088 176.000 -0.094 0.000 0.978 65 Q CA 2.341 58.054 55.803 -0.149 0.000 0.844 65 Q CB -0.458 28.305 28.738 0.041 0.000 0.898 65 Q HN 0.429 nan 8.270 nan 0.000 0.426 66 T N 0.300 114.807 114.554 -0.078 0.000 2.720 66 T HA -0.205 4.145 4.350 0.000 0.000 0.268 66 T C 1.595 176.265 174.700 -0.051 0.000 1.037 66 T CA 1.529 63.604 62.100 -0.041 0.000 1.144 66 T CB -0.221 68.622 68.868 -0.041 0.000 0.864 66 T HN 0.406 nan 8.240 nan 0.000 0.444 67 Q N 0.071 119.795 119.800 -0.127 0.000 2.119 67 Q HA 0.021 4.361 4.340 0.000 0.000 0.201 67 Q C 2.291 178.234 176.000 -0.095 0.000 0.972 67 Q CA 0.912 56.631 55.803 -0.141 0.000 0.847 67 Q CB -0.168 28.389 28.738 -0.302 0.000 0.903 67 Q HN 0.498 nan 8.270 nan 0.000 0.433 68 L N 0.490 121.617 121.223 -0.159 0.000 2.109 68 L HA -0.174 4.166 4.340 0.000 0.000 0.207 68 L C 1.809 178.685 176.870 0.010 0.000 1.086 68 L CA 0.820 55.591 54.840 -0.115 0.000 0.760 68 L CB -0.268 41.639 42.059 -0.254 0.000 0.910 68 L HN 0.156 nan 8.230 nan 0.000 0.437 69 D N 0.337 120.762 120.400 0.042 0.000 2.144 69 D HA -0.169 4.471 4.640 0.000 0.000 0.199 69 D C 2.216 178.674 176.300 0.262 0.000 0.984 69 D CA 1.459 55.549 54.000 0.149 0.000 0.834 69 D CB -0.046 40.856 40.800 0.170 0.000 0.955 69 D HN 0.309 nan 8.370 nan 0.000 0.465 70 A N 1.052 123.988 122.820 0.194 0.000 1.877 70 A HA -0.181 4.139 4.320 0.000 0.000 0.216 70 A C 1.810 179.542 177.584 0.246 0.000 1.186 70 A CA 1.680 53.851 52.037 0.224 0.000 0.620 70 A CB -0.422 18.665 19.000 0.145 0.000 0.822 70 A HN 0.023 nan 8.150 nan 0.000 0.443 71 D N -0.287 120.239 120.400 0.210 0.000 2.178 71 D HA -0.121 4.519 4.640 0.000 0.000 0.201 71 D C 1.526 177.931 176.300 0.175 0.000 0.980 71 D CA 1.461 55.604 54.000 0.238 0.000 0.842 71 D CB -0.366 40.589 40.800 0.259 0.000 0.948 71 D HN 0.466 nan 8.370 nan 0.000 0.472 72 D N -0.724 119.749 120.400 0.122 0.000 2.117 72 D HA -0.139 4.502 4.640 0.000 0.000 0.198 72 D C 1.667 177.959 176.300 -0.013 0.000 0.982 72 D CA 0.815 54.830 54.000 0.024 0.000 0.828 72 D CB -0.248 40.525 40.800 -0.045 0.000 0.967 72 D HN 0.264 nan 8.370 nan 0.000 0.464 73 W N -0.071 121.270 121.300 0.070 0.000 2.699 73 W HA 0.049 4.709 4.660 0.000 0.000 0.249 73 W C 1.895 178.451 176.519 0.062 0.000 1.280 73 W CA -0.079 57.304 57.345 0.064 0.000 1.345 73 W CB 0.047 29.538 29.460 0.052 0.000 1.128 73 W HN 0.085 nan 8.180 nan 0.000 0.642 74 L N -0.826 120.550 121.223 0.254 0.000 2.253 74 L HA 0.135 4.476 4.340 0.000 0.000 0.205 74 L C 1.563 178.495 176.870 0.103 0.000 1.078 74 L CA 1.874 56.812 54.840 0.164 0.000 0.805 74 L CB -0.167 41.961 42.059 0.115 0.000 0.963 74 L HN -0.064 nan 8.230 nan 0.000 0.459 75 L N -1.794 119.481 121.223 0.086 0.000 2.749 75 L HA 0.269 4.609 4.340 0.000 0.000 0.242 75 L C 1.053 177.962 176.870 0.065 0.000 1.103 75 L CA -0.099 54.776 54.840 0.059 0.000 0.906 75 L CB 0.165 42.260 42.059 0.060 0.000 1.228 75 L HN 0.024 nan 8.230 nan 0.000 0.517 76 S N 0.455 116.184 115.700 0.048 0.000 2.549 76 S HA 0.001 4.471 4.470 0.000 0.000 0.286 76 S C 1.413 176.065 174.600 0.088 0.000 1.314 76 S CA 0.306 58.547 58.200 0.068 0.000 1.062 76 S CB 0.717 63.901 63.200 -0.026 0.000 0.865 76 S HN 0.429 nan 8.310 nan 0.000 0.498 77 T N 2.423 117.079 114.554 0.169 0.000 3.081 77 T HA 0.135 4.486 4.350 0.000 0.000 0.250 77 T C 0.981 175.670 174.700 -0.017 0.000 1.100 77 T CA 0.352 62.502 62.100 0.083 0.000 1.038 77 T CB -0.375 68.550 68.868 0.096 0.000 0.962 77 T HN 0.721 nan 8.240 nan 0.000 0.516 78 Y N 1.269 121.570 120.300 0.001 0.000 2.466 78 Y HA 0.420 4.970 4.550 0.000 0.000 0.272 78 Y C 0.797 176.653 175.900 -0.074 0.000 1.169 78 Y CA -0.367 57.723 58.100 -0.018 0.000 1.285 78 Y CB 0.317 38.763 38.460 -0.024 0.000 1.078 78 Y HN 0.053 nan 8.280 nan 0.000 0.523 79 K N 0.625 121.023 120.400 -0.003 0.000 2.535 79 K HA 0.189 4.510 4.320 0.000 0.000 0.253 79 K C -0.085 176.490 176.600 -0.042 0.000 0.953 79 K CA -0.435 55.776 56.287 -0.128 0.000 0.863 79 K CB 1.058 33.270 32.500 -0.480 0.000 1.111 79 K HN -0.043 nan 8.250 nan 0.000 0.431 80 N N 1.348 120.054 118.700 0.011 0.000 2.289 80 N HA -0.125 4.615 4.740 0.000 0.000 0.184 80 N C 0.210 175.766 175.510 0.077 0.000 1.016 80 N CA 1.250 54.319 53.050 0.032 0.000 0.872 80 N CB 0.227 38.723 38.487 0.015 0.000 0.973 80 N HN 0.528 nan 8.380 nan 0.000 0.433 81 D N -0.155 120.358 120.400 0.189 0.000 2.342 81 D HA 0.023 4.663 4.640 0.000 0.000 0.221 81 D C 0.222 176.800 176.300 0.464 0.000 1.101 81 D CA 0.009 54.199 54.000 0.316 0.000 0.837 81 D CB 0.012 41.047 40.800 0.391 0.000 0.938 81 D HN 0.167 nan 8.370 nan 0.000 0.508 82 S N -0.541 115.358 115.700 0.332 0.000 2.584 82 S HA 0.353 4.823 4.470 0.000 0.000 0.270 82 S C 1.661 176.413 174.600 0.255 0.000 1.346 82 S CA -0.120 58.281 58.200 0.335 0.000 1.018 82 S CB 1.927 65.200 63.200 0.121 0.000 0.899 82 S HN 0.063 nan 8.310 nan 0.000 0.542 83 A N 1.695 124.664 122.820 0.248 0.000 1.892 83 A HA -0.087 4.233 4.320 0.000 0.000 0.218 83 A C 2.083 179.784 177.584 0.195 0.000 1.188 83 A CA 1.817 53.986 52.037 0.220 0.000 0.631 83 A CB -1.145 17.956 19.000 0.169 0.000 0.822 83 A HN 1.027 nan 8.150 nan 0.000 0.447 84 L N -1.669 119.628 121.223 0.124 0.000 2.017 84 L HA -0.130 4.210 4.340 0.000 0.000 0.208 84 L C 2.398 179.294 176.870 0.043 0.000 1.073 84 L CA 2.568 57.457 54.840 0.081 0.000 0.745 84 L CB -0.459 41.621 42.059 0.037 0.000 0.894 84 L HN 0.357 nan 8.230 nan 0.000 0.432 85 M N -0.553 119.057 119.600 0.016 0.000 2.229 85 M HA -0.130 4.350 4.480 0.000 0.000 0.264 85 M C 2.359 178.637 176.300 -0.036 0.000 1.063 85 M CA 1.539 56.806 55.300 -0.055 0.000 1.114 85 M CB -0.526 32.067 32.600 -0.011 0.000 1.387 85 M HN 0.177 nan 8.290 nan 0.000 0.420 86 R N -1.814 118.720 120.500 0.056 0.000 2.120 86 R HA -0.152 4.188 4.340 0.000 0.000 0.234 86 R C 2.079 178.278 176.300 -0.169 0.000 1.123 86 R CA 1.494 57.643 56.100 0.082 0.000 0.975 86 R CB -0.588 29.876 30.300 0.274 0.000 0.866 86 R HN 0.399 nan 8.270 nan 0.000 0.446 87 F N 1.916 121.602 119.950 -0.440 0.000 2.206 87 F HA -0.061 4.466 4.527 0.000 0.000 0.298 87 F C 1.715 177.149 175.800 -0.609 0.000 1.090 87 F CA 1.157 58.587 58.000 -0.951 0.000 1.323 87 F CB -0.129 38.441 39.000 -0.717 0.000 1.028 87 F HN -0.098 nan 8.300 nan 0.000 0.492 88 N N -0.473 117.906 118.700 -0.536 0.000 2.244 88 N HA -0.201 4.539 4.740 0.000 0.000 0.183 88 N C 1.992 177.247 175.510 -0.424 0.000 1.016 88 N CA 1.287 53.982 53.050 -0.591 0.000 0.866 88 N CB -0.807 37.289 38.487 -0.651 0.000 0.980 88 N HN 0.484 nan 8.380 nan 0.000 0.430 89 H N -0.118 118.731 119.070 -0.368 0.000 2.529 89 H HA 0.125 4.681 4.556 0.000 0.000 0.277 89 H C 0.065 175.236 175.328 -0.261 0.000 0.999 89 H CA 0.339 56.248 56.048 -0.232 0.000 1.256 89 H CB 0.225 29.911 29.762 -0.126 0.000 1.402 89 H HN -0.009 nan 8.280 nan 0.000 0.566 90 S N 0.457 115.904 115.700 -0.421 0.000 2.549 90 S HA 0.110 4.580 4.470 0.000 0.000 0.279 90 S C 1.250 175.610 174.600 -0.400 0.000 1.321 90 S CA -0.523 57.423 58.200 -0.424 0.000 1.054 90 S CB 0.779 63.554 63.200 -0.709 0.000 0.899 90 S HN 0.432 nan 8.310 nan 0.000 0.497 91 R N 2.118 122.469 120.500 -0.249 0.000 2.280 91 R HA 0.106 4.446 4.340 0.000 0.000 0.195 91 R C 0.730 176.959 176.300 -0.118 0.000 0.935 91 R CA 0.030 56.015 56.100 -0.192 0.000 1.033 91 R CB -0.090 30.123 30.300 -0.144 0.000 0.964 91 R HN 0.612 nan 8.270 nan 0.000 0.489 92 S N 0.637 116.300 115.700 -0.061 0.000 2.562 92 S HA 0.089 4.560 4.470 0.000 0.000 0.281 92 S C 1.201 175.826 174.600 0.042 0.000 1.333 92 S CA -0.234 57.990 58.200 0.041 0.000 1.052 92 S CB 0.546 63.853 63.200 0.178 0.000 0.884 92 S HN 0.213 nan 8.310 nan 0.000 0.506 93 L N 3.386 124.643 121.223 0.056 0.000 2.640 93 L HA 0.324 4.664 4.340 0.000 0.000 0.230 93 L C 1.239 178.170 176.870 0.101 0.000 1.123 93 L CA -0.274 54.606 54.840 0.067 0.000 0.900 93 L CB -0.650 41.431 42.059 0.037 0.000 1.146 93 L HN 0.662 nan 8.230 nan 0.000 0.484 94 A N 0.716 123.610 122.820 0.123 0.000 2.296 94 A HA 0.451 4.771 4.320 0.000 0.000 0.264 94 A C -2.253 175.432 177.584 0.169 0.000 1.097 94 A CA -1.020 51.082 52.037 0.108 0.000 0.811 94 A CB -0.434 18.620 19.000 0.090 0.000 1.072 94 A HN -0.061 nan 8.150 nan 0.000 0.495 95 P HA 0.020 nan 4.420 nan 0.000 0.267 95 P C -0.830 176.672 177.300 0.337 0.000 1.209 95 P CA 0.282 63.444 63.100 0.104 0.000 0.763 95 P CB 0.310 31.809 31.700 -0.335 0.000 0.816 96 W N 7.649 129.120 121.300 0.284 0.000 2.291 96 W HA 0.238 4.898 4.660 0.000 0.000 0.312 96 W C -2.505 174.174 176.519 0.267 0.000 1.061 96 W CA -2.856 54.662 57.345 0.288 0.000 1.296 96 W CB 1.279 30.944 29.460 0.341 0.000 1.223 96 W HN 0.342 nan 8.180 nan 0.000 0.421 97 P HA -0.020 nan 4.420 nan 0.000 0.263 97 P C -0.393 176.755 177.300 -0.253 0.000 1.195 97 P CA 0.721 63.668 63.100 -0.255 0.000 0.762 97 P CB 1.078 32.633 31.700 -0.242 0.000 0.799 98 V N 0.359 120.130 119.914 -0.239 0.000 3.160 98 V HA 0.718 4.838 4.120 0.000 0.000 0.310 98 V C 0.154 176.139 176.094 -0.181 0.000 1.181 98 V CA -1.174 61.049 62.300 -0.129 0.000 1.047 98 V CB 1.401 33.185 31.823 -0.065 0.000 1.068 98 V HN 0.593 nan 8.190 nan 0.000 0.441 99 S N -0.310 115.312 115.700 -0.131 0.000 2.614 99 S HA 0.320 4.790 4.470 0.000 0.000 0.265 99 S C 0.739 175.250 174.600 -0.148 0.000 1.303 99 S CA 0.288 58.405 58.200 -0.139 0.000 1.000 99 S CB 0.794 63.933 63.200 -0.103 0.000 0.935 99 S HN 0.848 nan 8.310 nan 0.000 0.551 100 E N 1.121 121.238 120.200 -0.139 0.000 2.118 100 E HA -0.173 4.178 4.350 0.000 0.000 0.195 100 E C 2.344 178.866 176.600 -0.131 0.000 0.992 100 E CA 1.302 57.629 56.400 -0.121 0.000 0.804 100 E CB -0.528 29.113 29.700 -0.097 0.000 0.741 100 E HN 0.801 nan 8.360 nan 0.000 0.458 101 A N 1.506 124.231 122.820 -0.158 0.000 1.865 101 A HA -0.245 4.075 4.320 0.000 0.000 0.217 101 A C 2.196 179.590 177.584 -0.317 0.000 1.191 101 A CA 1.879 53.761 52.037 -0.259 0.000 0.623 101 A CB -0.540 18.274 19.000 -0.309 0.000 0.826 101 A HN 0.213 nan 8.150 nan 0.000 0.444 102 M N 0.331 119.782 119.600 -0.248 0.000 2.080 102 M HA -0.116 4.364 4.480 0.000 0.000 0.260 102 M C 2.134 178.329 176.300 -0.175 0.000 1.068 102 M CA 2.013 57.187 55.300 -0.210 0.000 1.109 102 M CB -0.638 31.877 32.600 -0.142 0.000 1.342 102 M HN 0.391 nan 8.290 nan 0.000 0.405 103 A N -0.350 122.382 122.820 -0.147 0.000 1.902 103 A HA -0.177 4.143 4.320 0.000 0.000 0.217 103 A C 1.898 179.424 177.584 -0.096 0.000 1.181 103 A CA 2.140 54.110 52.037 -0.111 0.000 0.623 103 A CB -1.095 17.849 19.000 -0.094 0.000 0.818 103 A HN 0.590 nan 8.150 nan 0.000 0.443 104 D N 0.001 120.336 120.400 -0.108 0.000 2.117 104 D HA -0.091 4.549 4.640 0.000 0.000 0.198 104 D C 1.867 178.114 176.300 -0.089 0.000 0.982 104 D CA 1.119 55.071 54.000 -0.081 0.000 0.828 104 D CB -0.374 40.385 40.800 -0.068 0.000 0.967 104 D HN 0.515 nan 8.370 nan 0.000 0.464 105 I N 0.497 120.976 120.570 -0.152 0.000 2.163 105 I HA -0.244 3.926 4.170 0.000 0.000 0.243 105 I C 2.416 178.477 176.117 -0.094 0.000 1.085 105 I CA 0.742 61.956 61.300 -0.144 0.000 1.347 105 I CB -0.210 37.640 38.000 -0.250 0.000 1.044 105 I HN -0.109 nan 8.210 nan 0.000 0.408 106 V N 0.287 120.141 119.914 -0.099 0.000 2.427 106 V HA -0.263 3.858 4.120 0.000 0.000 0.248 106 V C 2.478 178.541 176.094 -0.052 0.000 1.051 106 V CA 2.365 64.622 62.300 -0.072 0.000 1.048 106 V CB -0.970 30.801 31.823 -0.087 0.000 0.666 106 V HN 0.477 nan 8.190 nan 0.000 0.456 107 T N -0.391 114.134 114.554 -0.049 0.000 2.708 107 T HA -0.197 4.153 4.350 0.000 0.000 0.266 107 T C 2.182 176.863 174.700 -0.031 0.000 1.037 107 T CA 1.939 64.020 62.100 -0.031 0.000 1.146 107 T CB -0.292 68.563 68.868 -0.022 0.000 0.865 107 T HN 0.460 nan 8.240 nan 0.000 0.435 108 S N 1.044 116.724 115.700 -0.034 0.000 2.370 108 S HA -0.065 4.406 4.470 0.000 0.000 0.226 108 S C 2.520 177.074 174.600 -0.077 0.000 1.033 108 S CA 1.066 59.245 58.200 -0.036 0.000 1.011 108 S CB -0.514 62.676 63.200 -0.016 0.000 0.852 108 S HN 0.590 nan 8.310 nan 0.000 0.457 109 A N 1.043 123.819 122.820 -0.072 0.000 1.930 109 A HA 0.052 4.372 4.320 0.000 0.000 0.217 109 A C 2.079 179.609 177.584 -0.090 0.000 1.175 109 A CA 0.983 52.968 52.037 -0.088 0.000 0.627 109 A CB -0.594 18.374 19.000 -0.054 0.000 0.815 109 A HN 0.463 nan 8.150 nan 0.000 0.443 110 L N -1.230 119.957 121.223 -0.060 0.000 2.093 110 L HA -0.158 4.182 4.340 0.000 0.000 0.208 110 L C 2.866 179.700 176.870 -0.061 0.000 1.085 110 L CA 1.328 56.140 54.840 -0.045 0.000 0.755 110 L CB -0.419 41.627 42.059 -0.021 0.000 0.904 110 L HN 0.347 nan 8.230 nan 0.000 0.435 111 R N 0.006 120.466 120.500 -0.067 0.000 2.073 111 R HA -0.067 4.273 4.340 0.000 0.000 0.229 111 R C 2.287 178.509 176.300 -0.131 0.000 1.120 111 R CA 1.169 57.234 56.100 -0.058 0.000 0.967 111 R CB -0.282 30.006 30.300 -0.020 0.000 0.862 111 R HN 0.277 nan 8.270 nan 0.000 0.436 112 I N 0.153 120.565 120.570 -0.264 0.000 2.286 112 I HA -0.196 3.974 4.170 0.000 0.000 0.248 112 I C 2.524 178.396 176.117 -0.409 0.000 1.115 112 I CA 1.430 62.379 61.300 -0.585 0.000 1.392 112 I CB -0.662 36.854 38.000 -0.807 0.000 1.065 112 I HN 0.322 nan 8.210 nan 0.000 0.418 113 G N 0.670 109.334 108.800 -0.228 0.000 2.459 113 G HA2 -0.297 3.663 3.960 0.000 0.000 0.217 113 G HA3 -0.297 3.663 3.960 0.000 0.000 0.217 113 G C 1.869 176.722 174.900 -0.079 0.000 1.183 113 G CA 0.955 45.978 45.100 -0.127 0.000 0.776 113 G HN 0.498 nan 8.290 nan 0.000 0.552 114 A N 0.697 123.481 122.820 -0.059 0.000 1.902 114 A HA -0.026 4.294 4.320 0.000 0.000 0.217 114 A C 2.301 179.890 177.584 0.007 0.000 1.181 114 A CA 2.047 54.073 52.037 -0.018 0.000 0.623 114 A CB -0.365 18.631 19.000 -0.006 0.000 0.818 114 A HN 0.395 nan 8.150 nan 0.000 0.443 115 K N -0.475 119.927 120.400 0.004 0.000 2.288 115 K HA -0.058 4.262 4.320 0.000 0.000 0.201 115 K C 1.392 178.082 176.600 0.149 0.000 1.048 115 K CA 1.431 57.785 56.287 0.111 0.000 0.956 115 K CB -0.139 32.501 32.500 0.235 0.000 0.746 115 K HN 0.697 nan 8.250 nan 0.000 0.461 116 T N -1.451 113.122 114.554 0.032 0.000 3.163 116 T HA 0.054 4.404 4.350 0.000 0.000 0.252 116 T C -0.218 174.510 174.700 0.045 0.000 1.056 116 T CA -0.314 61.830 62.100 0.073 0.000 0.947 116 T CB -0.090 68.782 68.868 0.007 0.000 1.016 116 T HN 0.079 nan 8.240 nan 0.000 0.554 117 D N 1.324 121.746 120.400 0.037 0.000 2.772 117 D HA -0.192 4.448 4.640 0.000 0.000 0.233 117 D C 1.245 177.556 176.300 0.019 0.000 1.143 117 D CA 1.209 55.226 54.000 0.028 0.000 0.700 117 D CB -1.655 39.166 40.800 0.034 0.000 1.076 117 D HN 0.911 nan 8.370 nan 0.000 0.430 118 G N -0.993 107.811 108.800 0.006 0.000 2.176 118 G HA2 -0.328 3.632 3.960 0.000 0.000 0.253 118 G HA3 -0.328 3.632 3.960 0.000 0.000 0.253 118 G C 1.232 176.139 174.900 0.012 0.000 0.979 118 G CA 1.039 46.144 45.100 0.008 0.000 0.641 118 G HN 0.929 nan 8.290 nan 0.000 0.530 119 A N -0.343 122.484 122.820 0.013 0.000 1.877 119 A HA 0.368 4.688 4.320 0.000 0.000 0.216 119 A C 1.645 179.236 177.584 0.011 0.000 1.186 119 A CA 2.191 54.240 52.037 0.020 0.000 0.620 119 A CB -0.202 18.814 19.000 0.026 0.000 0.822 119 A HN 1.480 nan 8.150 nan 0.000 0.443 120 M N 1.565 121.154 119.600 -0.018 0.000 2.319 120 M HA 0.373 4.853 4.480 0.000 0.000 0.343 120 M C -1.271 175.012 176.300 -0.027 0.000 1.364 120 M CA -0.700 54.579 55.300 -0.034 0.000 1.292 120 M CB 0.007 32.548 32.600 -0.099 0.000 1.432 120 M HN 0.140 nan 8.290 nan 0.000 0.448 121 D N 4.708 125.112 120.400 0.007 0.000 2.471 121 D HA 0.235 4.875 4.640 0.000 0.000 0.245 121 D C 0.845 177.171 176.300 0.044 0.000 1.116 121 D CA -0.357 53.658 54.000 0.024 0.000 0.853 121 D CB 0.703 41.528 40.800 0.041 0.000 1.123 121 D HN 0.775 nan 8.370 nan 0.000 0.540 122 I N 1.007 121.602 120.570 0.041 0.000 3.111 122 I HA 0.002 4.172 4.170 0.000 0.000 0.272 122 I C 1.493 177.669 176.117 0.099 0.000 1.268 122 I CA 0.674 62.011 61.300 0.063 0.000 1.467 122 I CB -0.347 37.680 38.000 0.044 0.000 1.087 122 I HN 0.260 nan 8.210 nan 0.000 0.467 123 T N -2.018 112.595 114.554 0.098 0.000 3.169 123 T HA 0.159 4.509 4.350 0.000 0.000 0.250 123 T C 1.377 176.148 174.700 0.118 0.000 1.111 123 T CA 0.148 62.321 62.100 0.121 0.000 1.010 123 T CB 0.021 68.963 68.868 0.123 0.000 0.984 123 T HN 0.216 nan 8.240 nan 0.000 0.537 124 V N 1.580 121.557 119.914 0.106 0.000 3.592 124 V HA 0.221 4.341 4.120 0.000 0.000 0.272 124 V C 2.295 178.436 176.094 0.079 0.000 1.228 124 V CA 0.793 63.147 62.300 0.090 0.000 1.173 124 V CB -1.242 30.631 31.823 0.084 0.000 0.873 124 V HN 0.682 nan 8.190 nan 0.000 0.476 125 G N 1.272 110.138 108.800 0.110 0.000 2.599 125 G HA2 -0.259 3.701 3.960 0.000 0.000 0.219 125 G HA3 -0.259 3.701 3.960 0.000 0.000 0.219 125 G C -0.195 174.580 174.900 -0.209 0.000 1.193 125 G CA 1.332 46.442 45.100 0.016 0.000 0.778 125 G HN 0.540 nan 8.290 nan 0.000 0.589 126 P HA -0.069 nan 4.420 nan 0.000 0.216 126 P C 2.070 179.316 177.300 -0.089 0.000 1.153 126 P CA 0.839 63.849 63.100 -0.149 0.000 0.858 126 P CB -0.157 31.504 31.700 -0.064 0.000 0.789 127 L N -1.547 119.677 121.223 0.001 0.000 2.093 127 L HA -0.127 4.213 4.340 0.000 0.000 0.208 127 L C 2.398 179.364 176.870 0.160 0.000 1.085 127 L CA 1.111 56.014 54.840 0.106 0.000 0.755 127 L CB -1.017 41.136 42.059 0.156 0.000 0.904 127 L HN -0.148 nan 8.230 nan 0.000 0.435 128 V N 0.320 120.283 119.914 0.082 0.000 2.287 128 V HA -0.315 3.805 4.120 0.000 0.000 0.248 128 V C 1.950 178.032 176.094 -0.021 0.000 1.053 128 V CA 2.382 64.740 62.300 0.097 0.000 1.027 128 V CB -0.803 31.073 31.823 0.088 0.000 0.646 128 V HN 0.524 nan 8.190 nan 0.000 0.447 129 N N -0.086 118.536 118.700 -0.129 0.000 2.244 129 N HA -0.142 4.598 4.740 0.000 0.000 0.183 129 N C 1.657 177.055 175.510 -0.187 0.000 1.016 129 N CA 0.928 53.865 53.050 -0.188 0.000 0.866 129 N CB -0.214 38.103 38.487 -0.283 0.000 0.980 129 N HN 0.353 nan 8.380 nan 0.000 0.430 130 L N -0.327 120.791 121.223 -0.174 0.000 2.017 130 L HA -0.087 4.253 4.340 0.000 0.000 0.208 130 L C 1.169 177.797 176.870 -0.403 0.000 1.073 130 L CA 1.654 56.331 54.840 -0.271 0.000 0.745 130 L CB -0.433 41.459 42.059 -0.279 0.000 0.894 130 L HN 0.269 nan 8.230 nan 0.000 0.432 131 W N -0.355 120.686 121.300 -0.432 0.000 2.770 131 W HA 0.336 4.996 4.660 0.000 0.000 0.256 131 W C 1.667 177.668 176.519 -0.862 0.000 1.291 131 W CA 0.834 57.746 57.345 -0.721 0.000 1.396 131 W CB -0.258 28.538 29.460 -1.108 0.000 1.114 131 W HN 0.356 nan 8.180 nan 0.000 0.637 132 G N -0.786 107.763 108.800 -0.418 0.000 2.142 132 G HA2 -0.300 3.660 3.960 0.000 0.000 0.225 132 G HA3 -0.300 3.660 3.960 0.000 0.000 0.225 132 G C 0.217 175.056 174.900 -0.102 0.000 1.015 132 G CA -0.077 44.878 45.100 -0.240 0.000 0.716 132 G HN 0.151 nan 8.290 nan 0.000 0.508 133 F N 1.152 121.089 119.950 -0.022 0.000 2.765 133 F HA 0.436 4.963 4.527 0.000 0.000 0.302 133 F C 1.783 177.629 175.800 0.077 0.000 1.111 133 F CA -0.178 57.797 58.000 -0.042 0.000 1.359 133 F CB -0.039 38.868 39.000 -0.156 0.000 1.097 133 F HN 0.375 nan 8.300 nan 0.000 0.577 134 G N 0.454 109.338 108.800 0.139 0.000 3.008 134 G HA2 0.339 4.299 3.960 0.000 0.000 0.181 134 G HA3 0.339 4.299 3.960 0.000 0.000 0.181 134 G C -1.629 173.195 174.900 -0.127 0.000 1.309 134 G CA -0.499 44.598 45.100 -0.006 0.000 1.009 134 G HN -0.104 nan 8.290 nan 0.000 0.584 135 P HA 0.154 nan 4.420 nan 0.000 0.240 135 P C -0.247 176.974 177.300 -0.132 0.000 1.190 135 P CA 0.318 63.179 63.100 -0.399 0.000 0.781 135 P CB 0.376 31.667 31.700 -0.681 0.000 0.931 136 D N 0.756 121.079 120.400 -0.127 0.000 2.398 136 D HA 0.097 4.737 4.640 0.000 0.000 0.247 136 D C 0.561 176.829 176.300 -0.054 0.000 1.227 136 D CA -0.178 53.770 54.000 -0.087 0.000 0.980 136 D CB 0.519 41.248 40.800 -0.118 0.000 1.106 136 D HN -0.174 nan 8.370 nan 0.000 0.493 137 R N 0.805 121.275 120.500 -0.050 0.000 2.585 137 R HA -0.053 4.287 4.340 0.000 0.000 0.275 137 R C -0.349 175.916 176.300 -0.057 0.000 1.018 137 R CA 0.120 56.196 56.100 -0.041 0.000 1.072 137 R CB 0.178 30.453 30.300 -0.041 0.000 0.953 137 R HN 0.159 nan 8.270 nan 0.000 0.419 138 Q N 5.555 125.331 119.800 -0.041 0.000 2.313 138 Q HA 0.219 4.559 4.340 0.000 0.000 0.266 138 Q C -1.988 173.965 176.000 -0.079 0.000 0.989 138 Q CA -1.412 54.359 55.803 -0.054 0.000 0.890 138 Q CB 0.810 29.536 28.738 -0.021 0.000 1.200 138 Q HN 0.477 nan 8.270 nan 0.000 0.396 139 P HA -0.060 nan 4.420 nan 0.000 0.265 139 P C -0.006 177.232 177.300 -0.104 0.000 1.193 139 P CA 0.299 63.320 63.100 -0.131 0.000 0.765 139 P CB 0.778 32.355 31.700 -0.204 0.000 0.823 140 L N 1.395 122.573 121.223 -0.076 0.000 2.093 140 L HA -0.067 4.273 4.340 0.000 0.000 0.208 140 L C 1.571 178.356 176.870 -0.141 0.000 1.085 140 L CA 1.359 56.158 54.840 -0.068 0.000 0.755 140 L CB -0.526 41.536 42.059 0.006 0.000 0.904 140 L HN 0.529 nan 8.230 nan 0.000 0.435 141 H N -1.841 117.164 119.070 -0.109 0.000 2.907 141 H HA 0.418 4.974 4.556 0.000 0.000 0.361 141 H C -0.451 174.778 175.328 -0.166 0.000 1.194 141 H CA -1.048 54.934 56.048 -0.111 0.000 1.152 141 H CB 1.913 31.614 29.762 -0.101 0.000 1.867 141 H HN -0.199 nan 8.280 nan 0.000 0.561 142 I N 3.063 123.636 120.570 0.005 0.000 2.668 142 I HA -0.001 4.169 4.170 0.000 0.000 0.285 142 I C -1.872 174.103 176.117 -0.238 0.000 1.168 142 I CA -1.293 59.934 61.300 -0.123 0.000 1.424 142 I CB -0.003 37.986 38.000 -0.017 0.000 1.377 142 I HN 0.169 nan 8.210 nan 0.000 0.560 143 P HA -0.067 nan 4.420 nan 0.000 0.258 143 P C -0.052 177.065 177.300 -0.306 0.000 1.172 143 P CA 0.289 63.066 63.100 -0.538 0.000 0.762 143 P CB 0.289 31.357 31.700 -1.053 0.000 0.764 144 T N 5.016 119.450 114.554 -0.201 0.000 2.913 144 T HA 0.177 4.527 4.350 0.000 0.000 0.297 144 T C -1.341 173.305 174.700 -0.090 0.000 1.029 144 T CA -2.028 60.001 62.100 -0.120 0.000 1.104 144 T CB 0.192 68.997 68.868 -0.105 0.000 0.964 144 T HN 0.184 nan 8.240 nan 0.000 0.532 145 P HA -0.168 nan 4.420 nan 0.000 0.218 145 P C 1.174 178.458 177.300 -0.027 0.000 1.152 145 P CA 1.589 64.679 63.100 -0.017 0.000 0.857 145 P CB -0.040 31.656 31.700 -0.007 0.000 0.787 146 A N 0.351 123.145 122.820 -0.042 0.000 1.898 146 A HA -0.230 4.090 4.320 0.000 0.000 0.216 146 A C 2.162 179.714 177.584 -0.053 0.000 1.181 146 A CA 1.814 53.826 52.037 -0.042 0.000 0.620 146 A CB -1.242 17.729 19.000 -0.047 0.000 0.819 146 A HN 0.413 nan 8.150 nan 0.000 0.442 147 Q N -0.845 118.907 119.800 -0.079 0.000 2.425 147 Q HA 0.189 4.529 4.340 0.000 0.000 0.204 147 Q C 1.551 177.492 176.000 -0.099 0.000 0.933 147 Q CA 0.634 56.379 55.803 -0.096 0.000 0.939 147 Q CB -0.241 28.420 28.738 -0.127 0.000 1.044 147 Q HN 0.639 nan 8.270 nan 0.000 0.513 148 I N 1.304 121.829 120.570 -0.075 0.000 2.400 148 I HA -0.162 4.009 4.170 0.000 0.000 0.248 148 I C 1.158 177.281 176.117 0.009 0.000 1.109 148 I CA 0.916 62.204 61.300 -0.020 0.000 1.425 148 I CB 0.030 38.053 38.000 0.037 0.000 1.094 148 I HN 0.092 nan 8.210 nan 0.000 0.425 149 D N 1.208 121.609 120.400 0.000 0.000 2.144 149 D HA -0.107 4.533 4.640 0.000 0.000 0.200 149 D C 2.217 178.514 176.300 -0.004 0.000 0.978 149 D CA 1.345 55.349 54.000 0.006 0.000 0.833 149 D CB -0.138 40.663 40.800 0.003 0.000 0.961 149 D HN 0.292 nan 8.370 nan 0.000 0.470 150 A N 0.565 123.371 122.820 -0.023 0.000 1.969 150 A HA 0.091 4.411 4.320 0.000 0.000 0.218 150 A C 2.207 179.771 177.584 -0.033 0.000 1.169 150 A CA 1.728 53.746 52.037 -0.031 0.000 0.635 150 A CB -0.487 18.486 19.000 -0.045 0.000 0.810 150 A HN 0.223 nan 8.150 nan 0.000 0.445 151 A N 0.971 123.771 122.820 -0.033 0.000 1.898 151 A HA -0.087 4.233 4.320 0.000 0.000 0.214 151 A C 2.044 179.626 177.584 -0.002 0.000 1.183 151 A CA 1.605 53.624 52.037 -0.030 0.000 0.622 151 A CB -0.399 18.579 19.000 -0.037 0.000 0.824 151 A HN 0.649 nan 8.150 nan 0.000 0.444 152 K N -0.378 120.034 120.400 0.020 0.000 2.486 152 K HA 0.341 4.661 4.320 0.000 0.000 0.194 152 K C 1.493 178.115 176.600 0.036 0.000 1.033 152 K CA 0.906 57.217 56.287 0.040 0.000 1.004 152 K CB -0.189 32.346 32.500 0.058 0.000 0.798 152 K HN 0.213 nan 8.250 nan 0.000 0.495 153 A N 1.885 124.715 122.820 0.016 0.000 2.209 153 A HA -0.017 4.303 4.320 0.000 0.000 0.212 153 A C 1.325 178.897 177.584 -0.020 0.000 1.158 153 A CA 0.654 52.697 52.037 0.011 0.000 0.742 153 A CB -0.172 18.826 19.000 -0.002 0.000 0.790 153 A HN 0.344 nan 8.150 nan 0.000 0.472 154 K N 0.205 120.589 120.400 -0.027 0.000 2.372 154 K HA 0.083 4.403 4.320 0.000 0.000 0.200 154 K C 0.252 176.831 176.600 -0.034 0.000 1.022 154 K CA 0.588 56.838 56.287 -0.063 0.000 1.125 154 K CB 0.382 32.852 32.500 -0.050 0.000 0.855 154 K HN 0.582 nan 8.250 nan 0.000 0.524 155 T N -2.308 112.264 114.554 0.030 0.000 2.940 155 T HA 0.761 5.111 4.350 0.000 0.000 0.288 155 T C 0.096 174.927 174.700 0.217 0.000 1.045 155 T CA -0.821 61.337 62.100 0.096 0.000 1.018 155 T CB 2.212 71.131 68.868 0.086 0.000 1.151 155 T HN 0.116 nan 8.240 nan 0.000 0.529 156 G N 0.291 109.229 108.800 0.231 0.000 2.380 156 G HA2 0.211 4.171 3.960 0.000 0.000 0.250 156 G HA3 0.211 4.171 3.960 0.000 0.000 0.250 156 G C 0.010 174.996 174.900 0.142 0.000 1.578 156 G CA -0.620 44.611 45.100 0.219 0.000 0.974 156 G HN 0.839 nan 8.290 nan 0.000 0.680 157 L N 1.567 122.819 121.223 0.048 0.000 2.275 157 L HA -0.081 4.259 4.340 0.000 0.000 0.215 157 L C 3.084 179.950 176.870 -0.007 0.000 1.119 157 L CA 1.620 56.478 54.840 0.029 0.000 0.790 157 L CB -0.043 42.020 42.059 0.008 0.000 0.919 157 L HN 0.780 nan 8.230 nan 0.000 0.443 158 Q N -0.627 119.115 119.800 -0.096 0.000 2.436 158 Q HA -0.188 4.152 4.340 0.000 0.000 0.209 158 Q C 1.149 177.049 176.000 -0.166 0.000 0.965 158 Q CA 1.338 57.049 55.803 -0.154 0.000 0.910 158 Q CB -0.415 28.190 28.738 -0.221 0.000 0.980 158 Q HN 0.577 nan 8.270 nan 0.000 0.491 159 H N -0.116 118.975 119.070 0.035 0.000 2.539 159 H HA 0.293 4.849 4.556 0.000 0.000 0.267 159 H C -0.088 175.276 175.328 0.061 0.000 0.982 159 H CA 0.038 56.111 56.048 0.041 0.000 1.146 159 H CB 0.593 30.376 29.762 0.036 0.000 1.382 159 H HN 0.152 nan 8.280 nan 0.000 0.577 160 L N 1.698 123.009 121.223 0.147 0.000 2.408 160 L HA 0.311 4.651 4.340 0.000 0.000 0.268 160 L C -0.807 176.111 176.870 0.080 0.000 0.986 160 L CA -0.618 54.302 54.840 0.134 0.000 0.820 160 L CB 2.206 44.349 42.059 0.139 0.000 1.303 160 L HN 0.154 nan 8.230 nan 0.000 0.411 161 Q N 3.085 122.931 119.800 0.077 0.000 2.456 161 Q HA 0.810 5.150 4.340 0.000 0.000 0.284 161 Q C -1.991 174.036 176.000 0.044 0.000 1.061 161 Q CA -1.068 54.765 55.803 0.051 0.000 0.799 161 Q CB 2.364 31.132 28.738 0.050 0.000 1.445 161 Q HN 0.395 nan 8.270 nan 0.000 0.411 162 V N 2.071 122.006 119.914 0.034 0.000 2.555 162 V HA 0.547 4.667 4.120 0.000 0.000 0.302 162 V C -0.487 175.647 176.094 0.067 0.000 1.038 162 V CA -0.673 61.650 62.300 0.037 0.000 0.887 162 V CB 1.534 33.359 31.823 0.005 0.000 0.991 162 V HN 0.697 nan 8.190 nan 0.000 0.434 163 I N 3.471 124.113 120.570 0.120 0.000 2.406 163 I HA 0.464 4.634 4.170 0.000 0.000 0.290 163 I C -0.833 175.384 176.117 0.167 0.000 0.999 163 I CA -0.327 61.064 61.300 0.152 0.000 1.124 163 I CB 1.723 39.841 38.000 0.197 0.000 1.289 163 I HN 0.507 nan 8.210 nan 0.000 0.441 164 D N 7.136 127.602 120.400 0.111 0.000 2.308 164 D HA 0.536 5.176 4.640 0.000 0.000 0.242 164 D C -0.324 176.033 176.300 0.096 0.000 1.059 164 D CA -0.413 53.635 54.000 0.080 0.000 0.830 164 D CB 2.130 42.952 40.800 0.037 0.000 1.161 164 D HN 0.421 nan 8.370 nan 0.000 0.494 165 R N 0.265 120.828 120.500 0.105 0.000 2.922 165 R HA 0.727 5.067 4.340 0.000 0.000 0.256 165 R C -0.697 175.648 176.300 0.075 0.000 1.138 165 R CA -1.102 55.065 56.100 0.113 0.000 0.995 165 R CB 1.342 31.757 30.300 0.192 0.000 1.226 165 R HN 0.349 nan 8.270 nan 0.000 0.481 166 A N 0.798 123.664 122.820 0.076 0.000 2.671 166 A HA 0.462 4.782 4.320 0.000 0.000 0.306 166 A C 0.904 178.521 177.584 0.055 0.000 1.473 166 A CA 0.684 52.750 52.037 0.048 0.000 1.155 166 A CB -0.992 18.033 19.000 0.043 0.000 1.123 166 A HN 0.931 nan 8.150 nan 0.000 0.545 167 G N 1.507 110.299 108.800 -0.013 0.000 2.179 167 G HA2 -0.155 3.805 3.960 0.000 0.000 0.220 167 G HA3 -0.155 3.805 3.960 0.000 0.000 0.220 167 G C -0.096 174.579 174.900 -0.375 0.000 0.990 167 G CA 0.338 45.361 45.100 -0.128 0.000 0.646 167 G HN 1.043 nan 8.290 nan 0.000 0.517 168 H N -0.622 118.392 119.070 -0.093 0.000 2.974 168 H HA 0.682 5.238 4.556 0.000 0.000 0.366 168 H C -0.655 174.482 175.328 -0.318 0.000 1.155 168 H CA -0.539 55.369 56.048 -0.234 0.000 1.186 168 H CB 1.782 31.450 29.762 -0.156 0.000 1.799 168 H HN 0.231 nan 8.280 nan 0.000 0.541 169 Q N 1.838 121.350 119.800 -0.478 0.000 2.372 169 Q HA 0.625 4.965 4.340 0.000 0.000 0.273 169 Q C -1.466 174.129 176.000 -0.675 0.000 1.078 169 Q CA -0.603 54.973 55.803 -0.378 0.000 0.806 169 Q CB 2.442 31.049 28.738 -0.217 0.000 1.332 169 Q HN 0.418 nan 8.270 nan 0.000 0.435 170 F N 0.527 120.479 119.950 0.003 0.000 2.588 170 F HA 0.585 5.113 4.527 0.000 0.000 0.310 170 F C -0.762 175.026 175.800 -0.020 0.000 1.082 170 F CA -0.894 57.112 58.000 0.009 0.000 0.929 170 F CB 1.425 40.443 39.000 0.029 0.000 1.254 170 F HN 0.212 nan 8.300 nan 0.000 0.455 171 L N 2.234 123.541 121.223 0.140 0.000 2.325 171 L HA 0.616 4.956 4.340 0.000 0.000 0.278 171 L C -0.748 176.197 176.870 0.126 0.000 1.023 171 L CA -0.654 54.161 54.840 -0.043 0.000 0.811 171 L CB 1.994 43.733 42.059 -0.533 0.000 1.249 171 L HN 0.616 nan 8.230 nan 0.000 0.431 172 Q N 3.331 123.218 119.800 0.144 0.000 2.271 172 Q HA 0.390 4.730 4.340 0.000 0.000 0.268 172 Q C -1.577 174.564 176.000 0.235 0.000 1.021 172 Q CA -0.844 55.095 55.803 0.227 0.000 0.802 172 Q CB 2.500 31.327 28.738 0.149 0.000 1.282 172 Q HN 0.620 nan 8.270 nan 0.000 0.431 173 K N 1.244 121.810 120.400 0.276 0.000 2.259 173 K HA 0.420 4.740 4.320 0.000 0.000 0.249 173 K C -0.619 176.054 176.600 0.121 0.000 0.942 173 K CA -0.682 55.724 56.287 0.199 0.000 0.816 173 K CB 1.536 34.137 32.500 0.169 0.000 1.155 173 K HN 0.489 nan 8.250 nan 0.000 0.428 174 D N 1.543 122.016 120.400 0.122 0.000 2.402 174 D HA 0.112 4.752 4.640 0.000 0.000 0.216 174 D C -0.485 175.842 176.300 0.045 0.000 1.128 174 D CA -0.247 53.811 54.000 0.096 0.000 0.833 174 D CB 0.161 41.037 40.800 0.126 0.000 0.971 174 D HN 0.286 nan 8.370 nan 0.000 0.503 175 L N 0.483 121.693 121.223 -0.023 0.000 2.406 175 L HA 0.429 4.769 4.340 0.000 0.000 0.270 175 L C -2.131 174.659 176.870 -0.133 0.000 0.982 175 L CA -2.069 52.689 54.840 -0.136 0.000 0.843 175 L CB 2.427 44.271 42.059 -0.360 0.000 1.225 175 L HN -0.310 nan 8.230 nan 0.000 0.412 176 P HA -0.093 nan 4.420 nan 0.000 0.218 176 P C 0.063 177.255 177.300 -0.180 0.000 1.149 176 P CA 1.105 64.118 63.100 -0.145 0.000 0.817 176 P CB 0.107 31.739 31.700 -0.113 0.000 0.785 177 D N -1.361 118.949 120.400 -0.149 0.000 2.460 177 D HA 0.065 4.705 4.640 0.000 0.000 0.229 177 D C 0.225 176.466 176.300 -0.099 0.000 1.170 177 D CA -0.496 53.429 54.000 -0.126 0.000 0.827 177 D CB -0.894 39.848 40.800 -0.096 0.000 0.973 177 D HN 0.069 nan 8.370 nan 0.000 0.496 178 L N 0.920 122.064 121.223 -0.131 0.000 2.426 178 L HA 0.257 4.597 4.340 0.000 0.000 0.271 178 L C -1.013 175.833 176.870 -0.040 0.000 1.169 178 L CA -0.279 54.517 54.840 -0.073 0.000 0.836 178 L CB 0.632 42.649 42.059 -0.070 0.000 1.112 178 L HN 0.131 nan 8.230 nan 0.000 0.465 179 Y N 4.727 124.981 120.300 -0.077 0.000 2.426 179 Y HA 0.488 5.038 4.550 0.000 0.000 0.325 179 Y C -0.758 175.146 175.900 0.005 0.000 0.989 179 Y CA -1.036 57.029 58.100 -0.058 0.000 1.284 179 Y CB 1.186 39.614 38.460 -0.054 0.000 1.104 179 Y HN 0.343 nan 8.280 nan 0.000 0.481 180 V N 5.012 124.932 119.914 0.010 0.000 2.555 180 V HA 0.122 4.242 4.120 0.000 0.000 0.286 180 V C -0.385 175.775 176.094 0.110 0.000 1.044 180 V CA 0.023 62.383 62.300 0.099 0.000 1.026 180 V CB 1.155 33.057 31.823 0.132 0.000 0.981 180 V HN 0.686 nan 8.190 nan 0.000 0.480 181 D N 4.087 124.591 120.400 0.172 0.000 2.549 181 D HA 0.424 5.064 4.640 0.000 0.000 0.251 181 D C -0.007 176.364 176.300 0.118 0.000 1.153 181 D CA -0.374 53.737 54.000 0.185 0.000 0.861 181 D CB 1.513 42.450 40.800 0.229 0.000 1.207 181 D HN 0.395 nan 8.370 nan 0.000 0.543 182 L N 2.809 124.092 121.223 0.099 0.000 2.965 182 L HA 0.135 4.475 4.340 0.000 0.000 0.254 182 L C 1.822 178.747 176.870 0.090 0.000 1.220 182 L CA -0.107 54.776 54.840 0.071 0.000 1.023 182 L CB 0.128 42.210 42.059 0.037 0.000 1.355 182 L HN 0.334 nan 8.230 nan 0.000 0.545 183 S N -2.126 113.647 115.700 0.121 0.000 2.423 183 S HA -0.189 4.281 4.470 0.000 0.000 0.231 183 S C 1.810 176.474 174.600 0.108 0.000 1.014 183 S CA 1.563 59.845 58.200 0.136 0.000 0.965 183 S CB -0.365 62.948 63.200 0.188 0.000 0.785 183 S HN 0.367 nan 8.310 nan 0.000 0.495 184 T N 0.113 114.722 114.554 0.092 0.000 3.148 184 T HA 0.290 4.640 4.350 0.000 0.000 0.253 184 T C 0.950 175.689 174.700 0.065 0.000 1.134 184 T CA 0.661 62.806 62.100 0.075 0.000 1.051 184 T CB -0.164 68.742 68.868 0.063 0.000 0.959 184 T HN 0.264 nan 8.240 nan 0.000 0.525 185 V N -0.924 119.031 119.914 0.069 0.000 3.392 185 V HA 0.402 4.522 4.120 0.000 0.000 0.285 185 V C 2.079 178.232 176.094 0.098 0.000 1.582 185 V CA 0.734 63.074 62.300 0.067 0.000 1.034 185 V CB 0.294 32.138 31.823 0.035 0.000 0.846 185 V HN 0.441 nan 8.190 nan 0.000 0.431 186 G N 0.003 108.865 108.800 0.103 0.000 2.402 186 G HA2 -0.201 3.760 3.960 0.000 0.000 0.216 186 G HA3 -0.201 3.760 3.960 0.000 0.000 0.216 186 G C 1.142 176.132 174.900 0.151 0.000 1.162 186 G CA 1.123 46.303 45.100 0.133 0.000 0.777 186 G HN 0.538 nan 8.290 nan 0.000 0.539 187 E N 0.277 120.543 120.200 0.111 0.000 2.110 187 E HA 0.011 4.361 4.350 0.000 0.000 0.193 187 E C 2.672 179.325 176.600 0.089 0.000 0.988 187 E CA 0.957 57.412 56.400 0.092 0.000 0.804 187 E CB -0.475 29.271 29.700 0.076 0.000 0.745 187 E HN 0.336 nan 8.360 nan 0.000 0.458 188 G N 0.115 108.977 108.800 0.104 0.000 2.446 188 G HA2 -0.340 3.620 3.960 0.000 0.000 0.217 188 G HA3 -0.340 3.620 3.960 0.000 0.000 0.217 188 G C 1.473 176.442 174.900 0.113 0.000 1.168 188 G CA 1.091 46.252 45.100 0.102 0.000 0.771 188 G HN 0.328 nan 8.290 nan 0.000 0.551 189 Y N 2.113 122.435 120.300 0.037 0.000 2.145 189 Y HA -0.003 4.547 4.550 0.000 0.000 0.286 189 Y C 2.913 178.846 175.900 0.055 0.000 1.145 189 Y CA 1.392 59.512 58.100 0.033 0.000 1.148 189 Y CB -0.581 37.888 38.460 0.014 0.000 0.981 189 Y HN 0.253 nan 8.280 nan 0.000 0.507 190 A N 0.585 123.368 122.820 -0.061 0.000 1.940 190 A HA -0.160 4.160 4.320 0.000 0.000 0.219 190 A C 2.429 179.909 177.584 -0.173 0.000 1.176 190 A CA 2.136 54.090 52.037 -0.139 0.000 0.631 190 A CB -1.498 17.500 19.000 -0.004 0.000 0.814 190 A HN 0.646 nan 8.150 nan 0.000 0.446 191 A N -0.230 122.533 122.820 -0.094 0.000 1.897 191 A HA -0.125 4.195 4.320 0.000 0.000 0.215 191 A C 1.807 179.330 177.584 -0.101 0.000 1.181 191 A CA 1.657 53.648 52.037 -0.077 0.000 0.620 191 A CB -0.484 18.508 19.000 -0.013 0.000 0.821 191 A HN 0.461 nan 8.150 nan 0.000 0.443 192 D N -1.184 119.155 120.400 -0.103 0.000 2.097 192 D HA -0.173 4.468 4.640 0.000 0.000 0.195 192 D C 1.724 177.943 176.300 -0.134 0.000 0.989 192 D CA 1.538 55.486 54.000 -0.086 0.000 0.827 192 D CB -0.578 40.200 40.800 -0.038 0.000 0.966 192 D HN 0.756 nan 8.370 nan 0.000 0.456 193 H N -0.286 118.510 119.070 -0.457 0.000 2.423 193 H HA -0.070 4.487 4.556 0.000 0.000 0.297 193 H C 2.070 177.207 175.328 -0.318 0.000 1.075 193 H CA 0.296 56.067 56.048 -0.461 0.000 1.342 193 H CB 0.186 29.474 29.762 -0.790 0.000 1.395 193 H HN -0.006 nan 8.280 nan 0.000 0.530 194 L N 0.566 121.603 121.223 -0.310 0.000 2.217 194 L HA 0.007 4.348 4.340 0.000 0.000 0.211 194 L C 2.589 179.250 176.870 -0.349 0.000 1.107 194 L CA 1.398 56.023 54.840 -0.359 0.000 0.783 194 L CB -0.603 41.271 42.059 -0.308 0.000 0.919 194 L HN 0.290 nan 8.230 nan 0.000 0.442 195 A N -0.888 121.774 122.820 -0.263 0.000 1.969 195 A HA -0.175 4.145 4.320 0.000 0.000 0.218 195 A C 2.426 179.824 177.584 -0.311 0.000 1.169 195 A CA 1.334 53.189 52.037 -0.303 0.000 0.635 195 A CB -0.400 18.608 19.000 0.014 0.000 0.810 195 A HN 0.376 nan 8.150 nan 0.000 0.445 196 R N -1.262 119.131 120.500 -0.178 0.000 2.115 196 R HA -0.028 4.312 4.340 0.000 0.000 0.226 196 R C 2.005 178.199 176.300 -0.177 0.000 1.100 196 R CA 1.138 57.169 56.100 -0.116 0.000 0.980 196 R CB -0.372 29.922 30.300 -0.010 0.000 0.875 196 R HN 0.478 nan 8.270 nan 0.000 0.445 197 L N 0.459 121.521 121.223 -0.267 0.000 2.083 197 L HA -0.152 4.188 4.340 0.000 0.000 0.209 197 L C 1.849 178.560 176.870 -0.265 0.000 1.083 197 L CA 1.676 56.352 54.840 -0.274 0.000 0.752 197 L CB -0.192 41.658 42.059 -0.349 0.000 0.899 197 L HN 0.104 nan 8.230 nan 0.000 0.433 198 M N -0.927 118.442 119.600 -0.385 0.000 2.108 198 M HA -0.195 4.285 4.480 0.000 0.000 0.261 198 M C 2.226 178.388 176.300 -0.230 0.000 1.066 198 M CA 1.448 56.500 55.300 -0.413 0.000 1.107 198 M CB -1.430 30.608 32.600 -0.937 0.000 1.356 198 M HN 0.203 nan 8.290 nan 0.000 0.406 199 E N 0.360 120.446 120.200 -0.189 0.000 2.110 199 E HA -0.153 4.198 4.350 0.000 0.000 0.193 199 E C 2.131 178.701 176.600 -0.050 0.000 0.988 199 E CA 1.126 57.493 56.400 -0.055 0.000 0.804 199 E CB -0.150 29.541 29.700 -0.015 0.000 0.745 199 E HN 0.568 nan 8.360 nan 0.000 0.458 200 Q N -0.198 119.554 119.800 -0.079 0.000 2.230 200 Q HA -0.086 4.255 4.340 0.000 0.000 0.202 200 Q C 1.265 177.229 176.000 -0.058 0.000 0.963 200 Q CA 0.784 56.550 55.803 -0.062 0.000 0.866 200 Q CB 0.196 28.890 28.738 -0.073 0.000 0.931 200 Q HN 0.174 nan 8.270 nan 0.000 0.452 201 E N -0.525 119.629 120.200 -0.076 0.000 2.489 201 E HA 0.043 4.393 4.350 0.000 0.000 0.193 201 E C 0.708 177.289 176.600 -0.031 0.000 1.057 201 E CA 0.561 56.926 56.400 -0.059 0.000 0.866 201 E CB 0.672 30.326 29.700 -0.078 0.000 0.916 201 E HN 0.454 nan 8.360 nan 0.000 0.500 202 G N 1.760 110.547 108.800 -0.022 0.000 2.204 202 G HA2 -0.264 3.696 3.960 0.000 0.000 0.244 202 G HA3 -0.264 3.696 3.960 0.000 0.000 0.244 202 G C 0.059 174.974 174.900 0.026 0.000 1.062 202 G CA 0.047 45.150 45.100 0.005 0.000 0.798 202 G HN 0.215 nan 8.290 nan 0.000 0.496 203 I N 0.085 120.673 120.570 0.030 0.000 2.389 203 I HA 0.583 4.754 4.170 0.000 0.000 0.288 203 I C 1.150 177.379 176.117 0.187 0.000 0.999 203 I CA -0.231 61.122 61.300 0.088 0.000 1.129 203 I CB 1.763 39.799 38.000 0.060 0.000 1.288 203 I HN 0.132 nan 8.210 nan 0.000 0.444 204 A N 6.452 129.395 122.820 0.204 0.000 2.115 204 A HA 0.283 4.603 4.320 0.000 0.000 0.211 204 A C 0.911 178.634 177.584 0.231 0.000 1.169 204 A CA 0.327 52.494 52.037 0.217 0.000 0.787 204 A CB 0.265 19.338 19.000 0.123 0.000 0.858 204 A HN 0.631 nan 8.150 nan 0.000 0.474 205 R N 0.136 120.801 120.500 0.274 0.000 2.337 205 R HA 0.552 4.892 4.340 0.000 0.000 0.319 205 R C -1.704 174.863 176.300 0.446 0.000 0.954 205 R CA -0.367 55.912 56.100 0.299 0.000 0.840 205 R CB 0.830 31.286 30.300 0.261 0.000 1.164 205 R HN 0.530 nan 8.270 nan 0.000 0.472 206 Y N -0.089 120.345 120.300 0.223 0.000 2.624 206 Y HA 0.623 5.173 4.550 0.000 0.000 0.334 206 Y C -1.872 173.426 175.900 -1.003 0.000 1.155 206 Y CA -1.510 56.444 58.100 -0.243 0.000 1.046 206 Y CB 1.376 39.744 38.460 -0.154 0.000 1.316 206 Y HN 0.384 nan 8.280 nan 0.000 0.457 207 L N 2.629 123.212 121.223 -1.066 0.000 2.362 207 L HA 0.898 5.239 4.340 0.000 0.000 0.275 207 L C -1.693 175.017 176.870 -0.266 0.000 0.998 207 L CA -0.747 53.592 54.840 -0.834 0.000 0.820 207 L CB 1.998 43.430 42.059 -1.045 0.000 1.270 207 L HN 0.713 nan 8.230 nan 0.000 0.415 208 V N 3.536 123.387 119.914 -0.105 0.000 2.588 208 V HA 0.799 4.919 4.120 0.000 0.000 0.304 208 V C -0.707 175.381 176.094 -0.011 0.000 1.042 208 V CA -0.220 62.063 62.300 -0.029 0.000 0.877 208 V CB 2.146 33.954 31.823 -0.025 0.000 0.996 208 V HN 0.892 nan 8.190 nan 0.000 0.425 209 S N 4.060 119.783 115.700 0.038 0.000 2.548 209 S HA 0.817 5.287 4.470 0.000 0.000 0.276 209 S C -1.389 173.276 174.600 0.110 0.000 1.129 209 S CA -0.641 57.592 58.200 0.054 0.000 0.931 209 S CB 1.984 65.208 63.200 0.041 0.000 1.068 209 S HN 0.455 nan 8.310 nan 0.000 0.480 210 V N 3.693 123.659 119.914 0.087 0.000 2.409 210 V HA 0.761 4.882 4.120 0.000 0.000 0.290 210 V C 1.262 177.407 176.094 0.085 0.000 1.017 210 V CA 0.470 62.839 62.300 0.115 0.000 0.841 210 V CB 0.284 32.155 31.823 0.080 0.000 1.003 210 V HN 1.682 nan 8.190 nan 0.000 0.426 211 G N 4.990 113.839 108.800 0.082 0.000 2.591 211 G HA2 -0.209 3.751 3.960 0.000 0.000 0.298 211 G HA3 -0.209 3.751 3.960 0.000 0.000 0.298 211 G C 0.898 175.826 174.900 0.048 0.000 1.195 211 G CA 0.343 45.475 45.100 0.054 0.000 0.989 211 G HN 1.579 nan 8.290 nan 0.000 0.551 212 G N 0.600 109.429 108.800 0.048 0.000 3.383 212 G HA2 0.664 4.625 3.960 0.000 0.000 0.251 212 G HA3 0.664 4.625 3.960 0.000 0.000 0.251 212 G C 0.247 175.182 174.900 0.058 0.000 1.203 212 G CA 1.313 46.444 45.100 0.052 0.000 0.852 212 G HN 1.818 nan 8.290 nan 0.000 0.531 213 A N 0.382 123.236 122.820 0.056 0.000 2.319 213 A HA 0.806 5.126 4.320 0.000 0.000 0.310 213 A C -1.028 176.580 177.584 0.040 0.000 1.152 213 A CA -0.406 51.663 52.037 0.054 0.000 0.783 213 A CB 1.389 20.426 19.000 0.061 0.000 1.184 213 A HN 0.176 nan 8.150 nan 0.000 0.474 214 L N 1.204 122.445 121.223 0.030 0.000 2.333 214 L HA 0.821 5.161 4.340 0.000 0.000 0.269 214 L C 0.392 177.263 176.870 0.002 0.000 1.010 214 L CA -0.190 54.656 54.840 0.009 0.000 0.818 214 L CB 2.293 44.352 42.059 0.000 0.000 1.306 214 L HN 0.642 nan 8.230 nan 0.000 0.430 215 S N 0.328 116.022 115.700 -0.010 0.000 2.546 215 S HA 0.830 5.300 4.470 0.000 0.000 0.274 215 S C -1.393 173.178 174.600 -0.048 0.000 1.121 215 S CA -0.401 57.799 58.200 -0.000 0.000 0.887 215 S CB 1.660 64.884 63.200 0.041 0.000 1.094 215 S HN 0.602 nan 8.310 nan 0.000 0.474 216 S N 1.963 117.605 115.700 -0.098 0.000 2.564 216 S HA 0.807 5.277 4.470 0.000 0.000 0.274 216 S C -1.445 172.943 174.600 -0.354 0.000 1.124 216 S CA -0.693 57.337 58.200 -0.283 0.000 0.869 216 S CB 1.539 64.655 63.200 -0.141 0.000 1.105 216 S HN 0.829 nan 8.310 nan 0.000 0.472 217 R N 1.626 121.777 120.500 -0.581 0.000 2.536 217 R HA 0.559 4.900 4.340 0.000 0.000 0.269 217 R C 0.094 176.378 176.300 -0.026 0.000 1.113 217 R CA 0.507 56.367 56.100 -0.400 0.000 0.948 217 R CB 1.094 30.938 30.300 -0.759 0.000 1.237 217 R HN 1.332 nan 8.270 nan 0.000 0.441 218 G N 2.886 111.729 108.800 0.071 0.000 2.593 218 G HA2 -0.214 3.746 3.960 0.000 0.000 0.237 218 G HA3 -0.214 3.746 3.960 0.000 0.000 0.237 218 G C -0.758 174.160 174.900 0.029 0.000 1.312 218 G CA -0.159 44.991 45.100 0.084 0.000 0.896 218 G HN 0.440 nan 8.290 nan 0.000 0.574 219 M N 1.672 121.210 119.600 -0.103 0.000 2.478 219 M HA 0.374 4.854 4.480 0.000 0.000 0.327 219 M C 0.842 176.757 176.300 -0.643 0.000 1.187 219 M CA -0.982 54.108 55.300 -0.349 0.000 1.022 219 M CB 1.098 33.571 32.600 -0.212 0.000 1.629 219 M HN 0.922 nan 8.290 nan 0.000 0.461 220 N N 1.371 119.429 118.700 -1.070 0.000 2.332 220 N HA 0.323 5.063 4.740 0.000 0.000 0.282 220 N C 0.798 176.025 175.510 -0.472 0.000 1.288 220 N CA 0.002 52.334 53.050 -1.196 0.000 0.949 220 N CB -0.262 37.422 38.487 -1.337 0.000 1.108 220 N HN 0.643 nan 8.380 nan 0.000 0.542 221 A N -1.563 121.074 122.820 -0.305 0.000 2.067 221 A HA -0.138 4.182 4.320 0.000 0.000 0.219 221 A C 1.519 179.024 177.584 -0.132 0.000 1.158 221 A CA 1.077 53.032 52.037 -0.137 0.000 0.661 221 A CB -0.698 18.267 19.000 -0.059 0.000 0.801 221 A HN 0.715 nan 8.150 nan 0.000 0.452 222 Q N -1.272 118.423 119.800 -0.174 0.000 2.246 222 Q HA 0.305 4.645 4.340 0.000 0.000 0.202 222 Q C 0.812 176.727 176.000 -0.142 0.000 0.883 222 Q CA 0.177 55.901 55.803 -0.133 0.000 0.952 222 Q CB 0.236 28.903 28.738 -0.118 0.000 1.078 222 Q HN 0.775 nan 8.270 nan 0.000 0.493 223 G N 1.676 110.372 108.800 -0.173 0.000 2.198 223 G HA2 -0.301 3.659 3.960 0.000 0.000 0.260 223 G HA3 -0.301 3.659 3.960 0.000 0.000 0.260 223 G C -0.154 174.645 174.900 -0.168 0.000 1.025 223 G CA 0.275 45.284 45.100 -0.153 0.000 0.769 223 G HN 0.314 nan 8.290 nan 0.000 0.507 224 Q N 0.012 119.670 119.800 -0.236 0.000 2.353 224 Q HA 0.588 4.928 4.340 0.000 0.000 0.268 224 Q C -2.328 173.495 176.000 -0.295 0.000 1.045 224 Q CA -2.164 53.511 55.803 -0.213 0.000 0.811 224 Q CB 2.682 31.311 28.738 -0.180 0.000 1.305 224 Q HN 0.165 nan 8.270 nan 0.000 0.447 225 P HA -0.085 nan 4.420 nan 0.000 0.264 225 P C -0.915 176.318 177.300 -0.112 0.000 1.193 225 P CA 0.128 63.140 63.100 -0.146 0.000 0.763 225 P CB 0.295 31.970 31.700 -0.042 0.000 0.810 226 W N 3.472 124.747 121.300 -0.041 0.000 2.435 226 W HA -0.038 4.622 4.660 0.000 0.000 0.337 226 W C 1.287 177.788 176.519 -0.029 0.000 1.300 226 W CA 0.021 57.346 57.345 -0.034 0.000 1.298 226 W CB -0.321 29.115 29.460 -0.040 0.000 1.217 226 W HN 0.098 nan 8.180 nan 0.000 0.565 227 R N 3.246 123.857 120.500 0.185 0.000 2.248 227 R HA 0.267 4.608 4.340 0.000 0.000 0.328 227 R C -0.804 175.561 176.300 0.108 0.000 1.067 227 R CA -0.572 55.587 56.100 0.098 0.000 0.924 227 R CB 0.316 30.649 30.300 0.056 0.000 1.013 227 R HN 0.227 nan 8.270 nan 0.000 0.454 228 V N 2.794 122.748 119.914 0.067 0.000 2.378 228 V HA 0.409 4.529 4.120 0.000 0.000 0.288 228 V C 0.150 176.259 176.094 0.024 0.000 1.016 228 V CA -0.946 61.382 62.300 0.046 0.000 0.840 228 V CB 1.551 33.390 31.823 0.027 0.000 0.994 228 V HN 0.817 nan 8.190 nan 0.000 0.431 229 A N 6.899 129.735 122.820 0.027 0.000 2.290 229 A HA 0.837 5.157 4.320 0.000 0.000 0.310 229 A C -0.534 177.061 177.584 0.018 0.000 1.202 229 A CA -0.450 51.595 52.037 0.013 0.000 0.837 229 A CB 0.423 19.432 19.000 0.015 0.000 1.139 229 A HN 0.623 nan 8.150 nan 0.000 0.509 230 I N 2.454 123.018 120.570 -0.009 0.000 2.378 230 I HA 0.234 4.404 4.170 0.000 0.000 0.291 230 I C 0.030 176.131 176.117 -0.028 0.000 0.992 230 I CA -0.574 60.723 61.300 -0.005 0.000 1.154 230 I CB 1.359 39.324 38.000 -0.059 0.000 1.315 230 I HN 0.621 nan 8.210 nan 0.000 0.448 231 Q N 4.811 124.637 119.800 0.044 0.000 2.337 231 Q HA 0.200 4.541 4.340 0.000 0.000 0.270 231 Q C -0.340 175.647 176.000 -0.020 0.000 1.002 231 Q CA 0.403 56.230 55.803 0.039 0.000 0.888 231 Q CB 1.352 30.173 28.738 0.138 0.000 1.222 231 Q HN 0.461 nan 8.270 nan 0.000 0.400 232 K N 3.334 123.662 120.400 -0.120 0.000 2.507 232 K HA 0.394 4.714 4.320 0.000 0.000 0.251 232 K C -2.543 173.838 176.600 -0.364 0.000 0.943 232 K CA -1.895 54.287 56.287 -0.175 0.000 0.794 232 K CB 1.541 33.986 32.500 -0.091 0.000 1.188 232 K HN 0.248 nan 8.250 nan 0.000 0.428 233 P HA -0.114 nan 4.420 nan 0.000 0.264 233 P C -0.248 176.926 177.300 -0.209 0.000 1.173 233 P CA 0.606 63.320 63.100 -0.643 0.000 0.761 233 P CB 0.465 31.903 31.700 -0.436 0.000 0.794 242 A N 4.414 127.164 122.820 -0.117 0.000 2.318 242 A HA 0.849 5.169 4.320 0.000 0.000 0.324 242 A C -0.795 176.743 177.584 -0.077 0.000 1.170 242 A CA -0.531 51.432 52.037 -0.122 0.000 0.810 242 A CB 0.695 19.561 19.000 -0.223 0.000 1.198 242 A HN 0.675 nan 8.150 nan 0.000 0.484 243 I N 3.160 123.699 120.570 -0.051 0.000 2.354 243 I HA 0.450 4.620 4.170 0.000 0.000 0.292 243 I C -0.010 176.088 176.117 -0.032 0.000 0.989 243 I CA -0.704 60.578 61.300 -0.031 0.000 1.188 243 I CB 1.754 39.740 38.000 -0.023 0.000 1.342 243 I HN 0.539 nan 8.210 nan 0.000 0.457 244 V N 1.542 121.436 119.914 -0.033 0.000 3.019 244 V HA 0.653 4.773 4.120 0.000 0.000 0.317 244 V C -0.908 175.171 176.094 -0.024 0.000 1.094 244 V CA -0.651 61.616 62.300 -0.055 0.000 1.000 244 V CB 2.112 33.845 31.823 -0.151 0.000 1.060 244 V HN 0.676 nan 8.190 nan 0.000 0.443 245 D N 1.796 122.194 120.400 -0.003 0.000 2.453 245 D HA 0.492 5.132 4.640 0.000 0.000 0.238 245 D C -0.058 176.272 176.300 0.051 0.000 1.088 245 D CA -0.533 53.487 54.000 0.035 0.000 0.854 245 D CB 1.375 42.197 40.800 0.036 0.000 1.076 245 D HN 0.710 nan 8.370 nan 0.000 0.533 246 I N 0.222 120.792 120.570 0.000 0.000 3.816 246 I HA 0.413 4.583 4.170 0.000 0.000 0.334 246 I C -0.012 176.143 176.117 0.063 0.000 1.551 246 I CA -0.871 60.384 61.300 -0.074 0.000 1.153 246 I CB -0.475 37.399 38.000 -0.210 0.000 1.197 246 I HN -0.029 nan 8.210 nan 0.000 0.439 247 N N 3.001 121.768 118.700 0.111 0.000 2.292 247 N HA 0.141 4.882 4.740 0.000 0.000 0.258 247 N C 1.482 177.106 175.510 0.189 0.000 1.261 247 N CA 1.589 54.706 53.050 0.111 0.000 0.845 247 N CB 0.664 39.214 38.487 0.105 0.000 1.064 247 N HN 0.686 nan 8.380 nan 0.000 0.471 248 G N 0.693 109.540 108.800 0.078 0.000 2.184 248 G HA2 -0.272 3.688 3.960 0.000 0.000 0.264 248 G HA3 -0.272 3.688 3.960 0.000 0.000 0.264 248 G C -0.078 174.748 174.900 -0.123 0.000 0.975 248 G CA 0.704 45.814 45.100 0.016 0.000 0.642 248 G HN 0.760 nan 8.290 nan 0.000 0.536 249 H N -0.895 118.165 119.070 -0.016 0.000 2.869 249 H HA 0.694 5.250 4.556 0.000 0.000 0.342 249 H C 0.645 175.934 175.328 -0.065 0.000 1.250 249 H CA 0.167 56.184 56.048 -0.051 0.000 1.217 249 H CB 1.429 31.103 29.762 -0.147 0.000 1.917 249 H HN 0.510 nan 8.280 nan 0.000 0.586 250 G N -0.085 108.757 108.800 0.070 0.000 2.448 250 G HA2 0.565 4.525 3.960 0.000 0.000 0.324 250 G HA3 0.565 4.525 3.960 0.000 0.000 0.324 250 G C -1.366 173.527 174.900 -0.011 0.000 1.203 250 G CA -0.488 44.629 45.100 0.028 0.000 0.954 250 G HN 0.566 nan 8.290 nan 0.000 0.480 251 I N 0.578 121.144 120.570 -0.007 0.000 2.608 251 I HA 0.750 4.920 4.170 0.000 0.000 0.295 251 I C -0.668 175.479 176.117 0.050 0.000 1.049 251 I CA -0.651 60.648 61.300 -0.002 0.000 1.063 251 I CB 2.298 40.273 38.000 -0.040 0.000 1.248 251 I HN 0.548 nan 8.210 nan 0.000 0.424 252 S N 3.588 119.340 115.700 0.086 0.000 2.533 252 S HA 0.654 5.124 4.470 0.000 0.000 0.271 252 S C -1.231 173.440 174.600 0.118 0.000 1.143 252 S CA -0.351 57.907 58.200 0.098 0.000 0.891 252 S CB 1.884 65.147 63.200 0.105 0.000 1.105 252 S HN 0.636 nan 8.310 nan 0.000 0.468 253 T N 2.531 117.148 114.554 0.105 0.000 2.841 253 T HA 0.555 4.905 4.350 0.000 0.000 0.285 253 T C -0.739 174.014 174.700 0.088 0.000 0.991 253 T CA -0.530 61.635 62.100 0.108 0.000 0.966 253 T CB 1.532 70.468 68.868 0.112 0.000 0.962 253 T HN 0.471 nan 8.240 nan 0.000 0.438 254 S N 2.467 118.217 115.700 0.085 0.000 2.475 254 S HA 0.769 5.239 4.470 0.000 0.000 0.298 254 S C 0.433 175.070 174.600 0.060 0.000 1.119 254 S CA 0.516 58.756 58.200 0.068 0.000 1.085 254 S CB 0.268 63.510 63.200 0.070 0.000 1.028 254 S HN 1.455 nan 8.310 nan 0.000 0.489 255 G N 2.289 111.121 108.800 0.053 0.000 2.733 255 G HA2 -0.020 3.940 3.960 0.000 0.000 0.686 255 G HA3 -0.020 3.940 3.960 0.000 0.000 0.686 255 G C -0.440 174.506 174.900 0.076 0.000 1.373 255 G CA -0.222 44.915 45.100 0.062 0.000 0.838 255 G HN 1.406 nan 8.290 nan 0.000 0.588 256 S N -0.033 115.723 115.700 0.094 0.000 2.779 256 S HA 0.539 5.009 4.470 0.000 0.000 0.293 256 S C 0.591 175.271 174.600 0.134 0.000 1.150 256 S CA 0.352 58.613 58.200 0.101 0.000 1.057 256 S CB 0.942 64.181 63.200 0.064 0.000 1.021 256 S HN 1.647 nan 8.310 nan 0.000 0.485 257 Y N 5.932 126.233 120.300 0.002 0.000 2.200 257 Y HA 0.077 4.627 4.550 0.000 0.000 0.290 257 Y C 2.294 178.193 175.900 -0.002 0.000 1.137 257 Y CA 1.774 59.829 58.100 -0.075 0.000 1.163 257 Y CB -0.152 38.183 38.460 -0.209 0.000 0.988 257 Y HN 0.705 nan 8.280 nan 0.000 0.518 258 R N 0.815 121.184 120.500 -0.218 0.000 2.105 258 R HA -0.182 4.158 4.340 0.000 0.000 0.239 258 R C 1.396 177.621 176.300 -0.124 0.000 1.135 258 R CA 1.828 57.781 56.100 -0.246 0.000 0.967 258 R CB -0.496 29.785 30.300 -0.032 0.000 0.861 258 R HN 0.429 nan 8.270 nan 0.000 0.442 259 N N -0.017 118.657 118.700 -0.044 0.000 2.171 259 N HA -0.166 4.574 4.740 0.000 0.000 0.184 259 N C 1.518 177.028 175.510 -0.000 0.000 1.021 259 N CA 1.109 54.150 53.050 -0.014 0.000 0.854 259 N CB -0.644 37.848 38.487 0.008 0.000 0.994 259 N HN 0.296 nan 8.380 nan 0.000 0.426 260 Y N -0.080 120.177 120.300 -0.072 0.000 2.181 260 Y HA -0.263 4.287 4.550 0.000 0.000 0.288 260 Y C 2.336 178.246 175.900 0.018 0.000 1.146 260 Y CA 1.379 59.483 58.100 0.008 0.000 1.164 260 Y CB -0.248 38.270 38.460 0.098 0.000 0.982 260 Y HN 0.064 nan 8.280 nan 0.000 0.515 261 Y N 0.799 121.049 120.300 -0.083 0.000 2.242 261 Y HA -0.190 4.360 4.550 0.000 0.000 0.291 261 Y C 2.359 178.217 175.900 -0.071 0.000 1.137 261 Y CA 2.089 60.118 58.100 -0.119 0.000 1.181 261 Y CB -0.331 37.812 38.460 -0.527 0.000 0.989 261 Y HN 0.254 nan 8.280 nan 0.000 0.527 262 E N -0.429 119.713 120.200 -0.097 0.000 2.076 262 E HA -0.076 4.274 4.350 0.000 0.000 0.190 262 E C 1.644 178.157 176.600 -0.145 0.000 0.979 262 E CA 1.005 57.327 56.400 -0.130 0.000 0.807 262 E CB -0.124 29.544 29.700 -0.055 0.000 0.761 262 E HN 0.495 nan 8.360 nan 0.000 0.454 263 L N 0.391 121.532 121.223 -0.136 0.000 2.592 263 L HA 0.103 4.443 4.340 0.000 0.000 0.227 263 L C 0.223 176.972 176.870 -0.201 0.000 1.127 263 L CA -0.044 54.707 54.840 -0.149 0.000 0.884 263 L CB 0.222 42.200 42.059 -0.135 0.000 1.065 263 L HN 0.105 nan 8.230 nan 0.000 0.457 264 D N 1.005 121.271 120.400 -0.223 0.000 2.708 264 D HA -0.105 4.535 4.640 0.000 0.000 0.236 264 D C 0.235 176.303 176.300 -0.386 0.000 1.146 264 D CA 1.092 54.961 54.000 -0.218 0.000 0.662 264 D CB -0.789 39.927 40.800 -0.140 0.000 1.059 264 D HN 0.599 nan 8.370 nan 0.000 0.428 265 G N -0.826 107.466 108.800 -0.848 0.000 2.352 265 G HA2 0.430 4.390 3.960 0.000 0.000 0.283 265 G HA3 0.430 4.390 3.960 0.000 0.000 0.283 265 G C -1.538 172.863 174.900 -0.832 0.000 1.308 265 G CA -0.218 44.282 45.100 -1.000 0.000 0.892 265 G HN 0.531 nan 8.290 nan 0.000 0.504 266 K N -0.721 119.479 120.400 -0.334 0.000 2.508 266 K HA 0.715 5.035 4.320 0.000 0.000 0.260 266 K C 0.221 176.801 176.600 -0.033 0.000 0.949 266 K CA -1.058 55.179 56.287 -0.084 0.000 0.834 266 K CB 2.377 34.960 32.500 0.139 0.000 1.365 266 K HN 0.996 nan 8.250 nan 0.000 0.437 267 R N 0.293 120.781 120.500 -0.020 0.000 2.863 267 R HA 0.165 4.505 4.340 0.000 0.000 0.273 267 R C -0.331 175.979 176.300 0.017 0.000 1.057 267 R CA -0.826 55.274 56.100 -0.001 0.000 1.191 267 R CB 0.006 30.304 30.300 -0.004 0.000 1.104 267 R HN 0.291 nan 8.270 nan 0.000 0.519 268 V N 1.967 121.905 119.914 0.040 0.000 2.509 268 V HA -0.071 4.049 4.120 0.000 0.000 0.297 268 V C 0.829 176.916 176.094 -0.011 0.000 1.014 268 V CA 0.371 62.690 62.300 0.032 0.000 1.127 268 V CB 0.821 32.699 31.823 0.093 0.000 0.925 268 V HN 0.813 nan 8.190 nan 0.000 0.480 269 S N 3.423 119.081 115.700 -0.070 0.000 2.562 269 S HA 0.098 4.568 4.470 0.000 0.000 0.281 269 S C 0.861 175.248 174.600 -0.356 0.000 1.333 269 S CA -0.304 57.826 58.200 -0.116 0.000 1.052 269 S CB 0.202 63.355 63.200 -0.078 0.000 0.884 269 S HN 0.773 nan 8.310 nan 0.000 0.506 270 H N 2.048 120.742 119.070 -0.627 0.000 2.539 270 H HA 0.301 4.857 4.556 0.000 0.000 0.269 270 H C -0.032 175.065 175.328 -0.385 0.000 0.980 270 H CA 0.119 55.587 56.048 -0.967 0.000 1.152 270 H CB 0.067 29.438 29.762 -0.652 0.000 1.407 270 H HN 0.238 nan 8.280 nan 0.000 0.564 271 V N 2.945 122.788 119.914 -0.118 0.000 2.406 271 V HA 0.099 4.219 4.120 0.000 0.000 0.272 271 V C 0.264 176.334 176.094 -0.040 0.000 1.043 271 V CA -0.523 61.760 62.300 -0.028 0.000 0.915 271 V CB 1.129 32.954 31.823 0.004 0.000 0.988 271 V HN 0.160 nan 8.190 nan 0.000 0.466 272 I N 3.331 123.901 120.570 -0.001 0.000 2.428 272 I HA 0.319 4.489 4.170 0.000 0.000 0.296 272 I C 0.099 176.220 176.117 0.006 0.000 0.985 272 I CA -0.298 60.986 61.300 -0.027 0.000 1.260 272 I CB 1.575 39.584 38.000 0.014 0.000 1.389 272 I HN 0.561 nan 8.210 nan 0.000 0.484 273 D N 8.066 128.464 120.400 -0.004 0.000 2.380 273 D HA 0.229 4.869 4.640 0.000 0.000 0.230 273 D C -1.549 174.777 176.300 0.043 0.000 1.154 273 D CA -2.165 51.855 54.000 0.032 0.000 0.859 273 D CB 1.435 42.256 40.800 0.036 0.000 1.045 273 D HN 0.202 nan 8.370 nan 0.000 0.495 274 P HA -0.173 nan 4.420 nan 0.000 0.222 274 P C 1.185 178.520 177.300 0.058 0.000 1.147 274 P CA 0.757 63.893 63.100 0.060 0.000 0.790 274 P CB 0.540 32.273 31.700 0.056 0.000 0.780 275 Q N 0.511 120.342 119.800 0.052 0.000 2.119 275 Q HA -0.102 4.238 4.340 0.000 0.000 0.201 275 Q C 2.004 178.035 176.000 0.051 0.000 0.972 275 Q CA 2.524 58.356 55.803 0.049 0.000 0.847 275 Q CB -0.719 28.047 28.738 0.046 0.000 0.903 275 Q HN 0.347 nan 8.270 nan 0.000 0.433 276 T N -6.022 108.565 114.554 0.055 0.000 3.000 276 T HA 0.338 4.688 4.350 0.000 0.000 0.248 276 T C 1.367 176.125 174.700 0.096 0.000 1.034 276 T CA 0.422 62.559 62.100 0.062 0.000 1.060 276 T CB 0.470 69.366 68.868 0.045 0.000 0.983 276 T HN 0.382 nan 8.240 nan 0.000 0.482 277 G N 1.894 110.756 108.800 0.104 0.000 2.141 277 G HA2 -0.208 3.752 3.960 0.000 0.000 0.242 277 G HA3 -0.208 3.752 3.960 0.000 0.000 0.242 277 G C 0.051 175.112 174.900 0.270 0.000 0.982 277 G CA 0.003 45.210 45.100 0.178 0.000 0.662 277 G HN 0.741 nan 8.290 nan 0.000 0.527 278 R N -0.276 120.266 120.500 0.071 0.000 2.888 278 R HA 0.542 4.882 4.340 0.000 0.000 0.266 278 R C -2.899 173.173 176.300 -0.379 0.000 1.020 278 R CA -2.277 53.703 56.100 -0.199 0.000 0.963 278 R CB 1.362 31.651 30.300 -0.019 0.000 1.197 278 R HN -0.022 nan 8.270 nan 0.000 0.481 279 P HA -0.012 nan 4.420 nan 0.000 0.266 279 P C -0.178 177.002 177.300 -0.199 0.000 1.195 279 P CA 0.094 62.983 63.100 -0.352 0.000 0.768 279 P CB 0.231 31.721 31.700 -0.351 0.000 0.838 280 I N -0.853 119.647 120.570 -0.117 0.000 2.813 280 I HA 0.234 4.404 4.170 0.000 0.000 0.287 280 I C 0.298 176.327 176.117 -0.146 0.000 1.196 280 I CA 0.140 61.392 61.300 -0.080 0.000 1.421 280 I CB 0.284 38.335 38.000 0.084 0.000 1.365 280 I HN 0.203 nan 8.210 nan 0.000 0.591 281 E N 4.487 124.478 120.200 -0.348 0.000 2.518 281 E HA 0.418 4.768 4.350 0.000 0.000 0.240 281 E C -1.431 174.867 176.600 -0.503 0.000 0.996 281 E CA -0.378 55.840 56.400 -0.303 0.000 0.768 281 E CB 0.465 30.034 29.700 -0.219 0.000 1.329 281 E HN 0.595 nan 8.360 nan 0.000 0.408 282 H N 1.533 120.608 119.070 0.008 0.000 2.895 282 H HA 0.275 4.831 4.556 0.000 0.000 0.373 282 H C 0.013 175.346 175.328 0.008 0.000 1.174 282 H CA -0.723 55.325 56.048 0.001 0.000 1.144 282 H CB 1.823 31.579 29.762 -0.009 0.000 1.793 282 H HN 0.416 nan 8.280 nan 0.000 0.551 283 N N 0.565 119.341 118.700 0.128 0.000 2.515 283 N HA -0.049 4.691 4.740 0.000 0.000 0.185 283 N C 0.333 175.851 175.510 0.013 0.000 1.109 283 N CA -0.086 52.991 53.050 0.046 0.000 0.903 283 N CB 0.389 38.882 38.487 0.009 0.000 0.969 283 N HN 0.131 nan 8.380 nan 0.000 0.450 284 L N 1.498 122.742 121.223 0.035 0.000 2.500 284 L HA 0.020 4.360 4.340 0.000 0.000 0.272 284 L C 0.849 177.723 176.870 0.006 0.000 1.149 284 L CA 0.425 55.257 54.840 -0.012 0.000 0.897 284 L CB 0.931 42.961 42.059 -0.049 0.000 1.178 284 L HN -0.128 nan 8.230 nan 0.000 0.473 285 V N 2.972 122.872 119.914 -0.023 0.000 2.492 285 V HA 0.172 4.292 4.120 0.000 0.000 0.241 285 V C 0.902 177.007 176.094 0.019 0.000 1.041 285 V CA 1.029 63.321 62.300 -0.013 0.000 1.057 285 V CB 0.210 31.996 31.823 -0.062 0.000 0.711 285 V HN 0.811 nan 8.190 nan 0.000 0.468 286 S N -1.126 114.562 115.700 -0.020 0.000 2.541 286 S HA 0.683 5.153 4.470 0.000 0.000 0.271 286 S C -1.434 173.136 174.600 -0.051 0.000 1.133 286 S CA -0.416 57.779 58.200 -0.009 0.000 0.876 286 S CB 2.063 65.271 63.200 0.013 0.000 1.105 286 S HN -0.047 nan 8.310 nan 0.000 0.470 287 V N 3.647 123.562 119.914 0.002 0.000 2.482 287 V HA 0.505 4.625 4.120 0.000 0.000 0.295 287 V C -0.474 175.668 176.094 0.080 0.000 1.026 287 V CA -0.561 61.747 62.300 0.012 0.000 0.856 287 V CB 1.850 33.696 31.823 0.038 0.000 1.001 287 V HN 0.929 nan 8.190 nan 0.000 0.424 288 T N 4.520 119.140 114.554 0.110 0.000 2.771 288 T HA 0.656 5.006 4.350 0.000 0.000 0.281 288 T C -0.376 174.479 174.700 0.258 0.000 0.982 288 T CA -0.426 61.800 62.100 0.210 0.000 0.978 288 T CB 1.673 70.730 68.868 0.315 0.000 0.930 288 T HN 0.334 nan 8.240 nan 0.000 0.447 289 V N 4.653 124.709 119.914 0.236 0.000 2.540 289 V HA 0.500 4.620 4.120 0.000 0.000 0.302 289 V C -0.297 175.876 176.094 0.132 0.000 1.035 289 V CA -0.875 61.550 62.300 0.209 0.000 0.873 289 V CB 1.719 33.656 31.823 0.190 0.000 0.992 289 V HN 0.812 nan 8.190 nan 0.000 0.428 290 I N 4.310 124.904 120.570 0.039 0.000 2.330 290 I HA 0.765 4.935 4.170 0.000 0.000 0.289 290 I C 0.312 176.351 176.117 -0.131 0.000 1.001 290 I CA -0.121 61.048 61.300 -0.218 0.000 1.193 290 I CB 1.488 39.043 38.000 -0.741 0.000 1.345 290 I HN 0.733 nan 8.210 nan 0.000 0.461 291 A N 7.931 130.736 122.820 -0.024 0.000 2.479 291 A HA 0.760 5.080 4.320 0.000 0.000 0.296 291 A C -2.171 175.511 177.584 0.163 0.000 1.121 291 A CA -1.540 50.555 52.037 0.096 0.000 0.743 291 A CB 1.236 20.340 19.000 0.173 0.000 1.323 291 A HN 0.433 nan 8.150 nan 0.000 0.415 292 P HA -0.106 nan 4.420 nan 0.000 0.217 292 P C 0.764 178.066 177.300 0.004 0.000 1.151 292 P CA 2.316 65.447 63.100 0.052 0.000 0.849 292 P CB -0.204 31.530 31.700 0.057 0.000 0.787 293 T N -5.815 108.780 114.554 0.069 0.000 2.924 293 T HA 0.710 5.060 4.350 0.000 0.000 0.291 293 T C 1.088 175.839 174.700 0.086 0.000 1.045 293 T CA -0.344 61.795 62.100 0.065 0.000 1.015 293 T CB 1.972 70.887 68.868 0.078 0.000 1.103 293 T HN -0.055 nan 8.240 nan 0.000 0.496 294 A N 0.805 123.667 122.820 0.071 0.000 1.969 294 A HA 0.118 4.438 4.320 0.000 0.000 0.218 294 A C 2.116 179.760 177.584 0.100 0.000 1.169 294 A CA 1.031 53.113 52.037 0.075 0.000 0.635 294 A CB -0.984 18.047 19.000 0.052 0.000 0.810 294 A HN 0.901 nan 8.150 nan 0.000 0.445 295 L N -0.461 120.828 121.223 0.110 0.000 2.012 295 L HA -0.232 4.109 4.340 0.000 0.000 0.210 295 L C 2.465 179.401 176.870 0.110 0.000 1.073 295 L CA 2.127 57.040 54.840 0.121 0.000 0.748 295 L CB -0.293 41.852 42.059 0.144 0.000 0.891 295 L HN 0.496 nan 8.230 nan 0.000 0.431 296 E N -0.448 119.834 120.200 0.138 0.000 2.072 296 E HA -0.194 4.157 4.350 0.000 0.000 0.191 296 E C 2.196 178.978 176.600 0.304 0.000 0.985 296 E CA 0.980 57.498 56.400 0.197 0.000 0.801 296 E CB -0.201 29.666 29.700 0.278 0.000 0.750 296 E HN 0.649 nan 8.360 nan 0.000 0.452 297 A N 1.614 124.586 122.820 0.254 0.000 1.908 297 A HA -0.259 4.061 4.320 0.000 0.000 0.218 297 A C 1.942 179.652 177.584 0.210 0.000 1.181 297 A CA 1.934 54.116 52.037 0.242 0.000 0.627 297 A CB -0.511 18.577 19.000 0.147 0.000 0.818 297 A HN 0.169 nan 8.150 nan 0.000 0.445 298 D N -0.673 119.816 120.400 0.149 0.000 2.178 298 D HA -0.047 4.593 4.640 0.000 0.000 0.201 298 D C 1.949 178.308 176.300 0.098 0.000 0.980 298 D CA 1.510 55.579 54.000 0.116 0.000 0.842 298 D CB -0.407 40.450 40.800 0.096 0.000 0.948 298 D HN 0.340 nan 8.370 nan 0.000 0.472 299 G N -1.176 107.667 108.800 0.071 0.000 2.426 299 G HA2 -0.174 3.786 3.960 0.000 0.000 0.214 299 G HA3 -0.174 3.786 3.960 0.000 0.000 0.214 299 G C 1.562 176.436 174.900 -0.042 0.000 1.156 299 G CA 0.117 45.200 45.100 -0.028 0.000 0.802 299 G HN 0.292 nan 8.290 nan 0.000 0.534 300 W N 1.979 123.314 121.300 0.058 0.000 2.407 300 W HA 0.011 4.671 4.660 0.000 0.000 0.305 300 W C 2.592 179.142 176.519 0.052 0.000 1.196 300 W CA 1.086 58.465 57.345 0.057 0.000 1.311 300 W CB 0.106 29.607 29.460 0.068 0.000 1.135 300 W HN 0.344 nan 8.180 nan 0.000 0.514 301 D N -1.322 119.257 120.400 0.297 0.000 2.178 301 D HA -0.162 4.478 4.640 0.000 0.000 0.201 301 D C 1.666 178.045 176.300 0.132 0.000 0.980 301 D CA 1.995 56.111 54.000 0.194 0.000 0.842 301 D CB -1.321 39.572 40.800 0.156 0.000 0.948 301 D HN 0.003 nan 8.370 nan 0.000 0.472 302 T N -0.131 114.488 114.554 0.108 0.000 2.701 302 T HA 0.002 4.352 4.350 0.000 0.000 0.263 302 T C 2.103 176.841 174.700 0.063 0.000 1.040 302 T CA 1.680 63.822 62.100 0.071 0.000 1.147 302 T CB -0.923 67.977 68.868 0.053 0.000 0.865 302 T HN 0.430 nan 8.240 nan 0.000 0.426 303 G N 1.442 110.279 108.800 0.062 0.000 2.440 303 G HA2 -0.157 3.803 3.960 0.000 0.000 0.218 303 G HA3 -0.157 3.803 3.960 0.000 0.000 0.218 303 G C 1.421 176.374 174.900 0.089 0.000 1.154 303 G CA 0.583 45.716 45.100 0.054 0.000 0.767 303 G HN 0.320 nan 8.290 nan 0.000 0.552 304 L N 0.303 121.612 121.223 0.143 0.000 2.141 304 L HA 0.101 4.441 4.340 0.000 0.000 0.209 304 L C 2.949 179.824 176.870 0.008 0.000 1.094 304 L CA 1.116 56.016 54.840 0.101 0.000 0.763 304 L CB -0.418 41.724 42.059 0.138 0.000 0.908 304 L HN 0.187 nan 8.230 nan 0.000 0.437 305 M N -1.812 117.802 119.600 0.023 0.000 2.254 305 M HA -0.116 4.364 4.480 0.000 0.000 0.265 305 M C 2.206 178.493 176.300 -0.022 0.000 1.066 305 M CA 1.079 56.378 55.300 -0.003 0.000 1.123 305 M CB -0.470 32.153 32.600 0.037 0.000 1.388 305 M HN 0.093 nan 8.290 nan 0.000 0.425 306 V N 0.665 120.584 119.914 0.009 0.000 2.358 306 V HA -0.235 3.885 4.120 0.000 0.000 0.246 306 V C 2.373 178.440 176.094 -0.046 0.000 1.047 306 V CA 1.350 63.676 62.300 0.044 0.000 1.035 306 V CB -0.674 31.180 31.823 0.052 0.000 0.658 306 V HN 0.406 nan 8.190 nan 0.000 0.452 307 L N -0.096 121.065 121.223 -0.104 0.000 2.141 307 L HA 0.216 4.556 4.340 0.000 0.000 0.209 307 L C 1.306 177.956 176.870 -0.367 0.000 1.094 307 L CA 1.118 55.873 54.840 -0.141 0.000 0.763 307 L CB -0.832 41.188 42.059 -0.063 0.000 0.908 307 L HN 0.585 nan 8.230 nan 0.000 0.437 308 G N -1.244 107.222 108.800 -0.557 0.000 2.756 308 G HA2 -0.244 3.717 3.960 0.000 0.000 0.678 308 G HA3 -0.244 3.717 3.960 0.000 0.000 0.678 308 G C 0.354 175.073 174.900 -0.301 0.000 1.349 308 G CA -0.312 44.395 45.100 -0.654 0.000 0.847 308 G HN 0.002 nan 8.290 nan 0.000 0.548 309 T N 0.462 114.879 114.554 -0.228 0.000 2.607 309 T HA -0.187 4.163 4.350 0.000 0.000 0.267 309 T C 2.401 176.955 174.700 -0.244 0.000 1.049 309 T CA 2.355 64.327 62.100 -0.213 0.000 1.162 309 T CB -0.332 68.432 68.868 -0.173 0.000 0.863 309 T HN 0.595 nan 8.240 nan 0.000 0.424 310 Q N 0.582 120.267 119.800 -0.193 0.000 2.046 310 Q HA -0.059 4.281 4.340 0.000 0.000 0.200 310 Q C 2.476 178.377 176.000 -0.164 0.000 0.975 310 Q CA 1.204 56.898 55.803 -0.182 0.000 0.836 310 Q CB -0.177 28.489 28.738 -0.120 0.000 0.896 310 Q HN 0.497 nan 8.270 nan 0.000 0.428 311 K N 0.270 120.591 120.400 -0.130 0.000 2.155 311 K HA -0.046 4.274 4.320 0.000 0.000 0.203 311 K C 2.059 178.605 176.600 -0.090 0.000 1.052 311 K CA 0.884 57.116 56.287 -0.092 0.000 0.948 311 K CB -0.061 32.400 32.500 -0.065 0.000 0.728 311 K HN 0.112 nan 8.250 nan 0.000 0.448 312 A N 1.387 124.132 122.820 -0.125 0.000 1.877 312 A HA -0.223 4.097 4.320 0.000 0.000 0.216 312 A C 2.024 179.524 177.584 -0.140 0.000 1.186 312 A CA 1.319 53.299 52.037 -0.096 0.000 0.620 312 A CB -0.444 18.492 19.000 -0.107 0.000 0.822 312 A HN 0.275 nan 8.150 nan 0.000 0.443 313 Q N -0.661 118.967 119.800 -0.287 0.000 2.170 313 Q HA -0.201 4.139 4.340 0.000 0.000 0.203 313 Q C 1.965 177.835 176.000 -0.217 0.000 0.976 313 Q CA 1.607 57.140 55.803 -0.450 0.000 0.858 313 Q CB -0.148 28.118 28.738 -0.787 0.000 0.907 313 Q HN 0.769 nan 8.270 nan 0.000 0.433 314 E N -0.373 119.740 120.200 -0.146 0.000 2.106 314 E HA -0.144 4.206 4.350 0.000 0.000 0.192 314 E C 1.998 178.586 176.600 -0.020 0.000 0.984 314 E CA 1.039 57.400 56.400 -0.066 0.000 0.806 314 E CB 0.188 29.856 29.700 -0.052 0.000 0.750 314 E HN 0.126 nan 8.360 nan 0.000 0.458 315 V N 0.573 120.481 119.914 -0.010 0.000 2.379 315 V HA -0.200 3.920 4.120 0.000 0.000 0.245 315 V C 2.268 178.353 176.094 -0.014 0.000 1.044 315 V CA 1.097 63.417 62.300 0.033 0.000 1.036 315 V CB -0.159 31.728 31.823 0.107 0.000 0.664 315 V HN 0.131 nan 8.190 nan 0.000 0.453 316 V N 0.006 119.905 119.914 -0.025 0.000 2.295 316 V HA -0.271 3.849 4.120 0.000 0.000 0.246 316 V C 2.584 178.701 176.094 0.039 0.000 1.049 316 V CA 2.127 64.421 62.300 -0.010 0.000 1.024 316 V CB -0.779 31.124 31.823 0.132 0.000 0.648 316 V HN 0.468 nan 8.190 nan 0.000 0.447 317 R N -0.462 120.084 120.500 0.076 0.000 2.096 317 R HA -0.162 4.178 4.340 0.000 0.000 0.235 317 R C 2.522 178.848 176.300 0.043 0.000 1.127 317 R CA 1.705 57.856 56.100 0.086 0.000 0.968 317 R CB -0.349 30.002 30.300 0.086 0.000 0.861 317 R HN 0.453 nan 8.270 nan 0.000 0.440 318 R N 1.032 121.548 120.500 0.026 0.000 2.062 318 R HA -0.099 4.241 4.340 0.000 0.000 0.231 318 R C 1.528 177.841 176.300 0.022 0.000 1.136 318 R CA 1.401 57.518 56.100 0.028 0.000 0.948 318 R CB 0.131 30.453 30.300 0.035 0.000 0.845 318 R HN 0.087 nan 8.270 nan 0.000 0.430 319 E N -0.380 119.817 120.200 -0.005 0.000 2.427 319 E HA 0.040 4.390 4.350 0.000 0.000 0.196 319 E C 0.651 177.222 176.600 -0.047 0.000 1.028 319 E CA 0.824 57.209 56.400 -0.025 0.000 0.864 319 E CB 0.310 29.948 29.700 -0.103 0.000 0.813 319 E HN 0.622 nan 8.360 nan 0.000 0.514 320 G N 1.981 110.761 108.800 -0.034 0.000 2.298 320 G HA2 -0.278 3.682 3.960 0.000 0.000 0.287 320 G HA3 -0.278 3.682 3.960 0.000 0.000 0.287 320 G C -0.038 174.839 174.900 -0.038 0.000 1.075 320 G CA 0.172 45.264 45.100 -0.012 0.000 0.960 320 G HN 0.157 nan 8.290 nan 0.000 0.502 321 L N -0.132 121.038 121.223 -0.089 0.000 2.357 321 L HA 0.702 5.042 4.340 0.000 0.000 0.273 321 L C 1.045 177.924 176.870 0.015 0.000 1.080 321 L CA -0.508 54.252 54.840 -0.134 0.000 0.803 321 L CB 1.681 43.519 42.059 -0.369 0.000 1.174 321 L HN 0.377 nan 8.230 nan 0.000 0.443 322 A N 3.469 126.333 122.820 0.074 0.000 2.415 322 A HA 0.586 4.906 4.320 0.000 0.000 0.309 322 A C -0.470 177.329 177.584 0.358 0.000 1.356 322 A CA -0.244 51.932 52.037 0.232 0.000 0.998 322 A CB -0.069 19.067 19.000 0.227 0.000 1.145 322 A HN 0.408 nan 8.150 nan 0.000 0.545 323 V N 3.031 123.155 119.914 0.350 0.000 2.760 323 V HA 0.543 4.663 4.120 0.000 0.000 0.309 323 V C -1.149 174.877 176.094 -0.113 0.000 1.077 323 V CA -0.475 61.953 62.300 0.213 0.000 0.910 323 V CB 1.896 33.831 31.823 0.186 0.000 1.008 323 V HN 0.790 nan 8.190 nan 0.000 0.424 324 F N 6.794 126.435 119.950 -0.516 0.000 2.507 324 F HA 0.835 5.362 4.527 0.000 0.000 0.328 324 F C -0.396 175.264 175.800 -0.233 0.000 1.136 324 F CA -0.806 56.793 58.000 -0.668 0.000 0.930 324 F CB 1.618 39.816 39.000 -1.337 0.000 1.166 324 F HN 0.551 nan 8.300 nan 0.000 0.436 325 M N 6.601 125.770 119.600 -0.718 0.000 2.530 325 M HA 0.666 5.146 4.480 0.000 0.000 0.307 325 M C -1.779 174.112 176.300 -0.683 0.000 1.161 325 M CA -0.808 54.175 55.300 -0.527 0.000 0.903 325 M CB 2.661 35.168 32.600 -0.155 0.000 1.711 325 M HN 0.435 nan 8.290 nan 0.000 0.451 326 I N 4.432 124.726 120.570 -0.459 0.000 2.433 326 I HA 0.525 4.695 4.170 0.000 0.000 0.292 326 I C -0.419 175.625 176.117 -0.122 0.000 1.001 326 I CA -0.814 60.300 61.300 -0.309 0.000 1.119 326 I CB 2.011 39.834 38.000 -0.295 0.000 1.289 326 I HN 0.803 nan 8.210 nan 0.000 0.438 327 M N 3.911 123.486 119.600 -0.042 0.000 2.464 327 M HA 0.600 5.081 4.480 0.000 0.000 0.308 327 M C -0.968 175.364 176.300 0.053 0.000 1.127 327 M CA -1.084 54.210 55.300 -0.009 0.000 0.913 327 M CB 2.041 34.610 32.600 -0.051 0.000 1.689 327 M HN 0.281 nan 8.290 nan 0.000 0.445 328 K N 1.936 122.316 120.400 -0.035 0.000 2.326 328 K HA 0.323 4.643 4.320 0.000 0.000 0.275 328 K C -0.727 175.760 176.600 -0.188 0.000 1.018 328 K CA 0.507 56.659 56.287 -0.224 0.000 0.962 328 K CB 1.079 33.416 32.500 -0.273 0.000 0.953 328 K HN 0.889 nan 8.250 nan 0.000 0.475 329 E N 1.037 121.074 120.200 -0.271 0.000 2.580 329 E HA 0.480 4.830 4.350 0.000 0.000 0.178 329 E C -0.552 175.955 176.600 -0.155 0.000 0.738 329 E CA -0.850 55.456 56.400 -0.157 0.000 0.967 329 E CB 0.763 30.400 29.700 -0.105 0.000 1.942 329 E HN 0.616 nan 8.360 nan 0.000 0.376 330 G N 0.931 109.670 108.800 -0.102 0.000 2.821 330 G HA2 0.138 4.098 3.960 0.000 0.000 0.289 330 G HA3 0.138 4.098 3.960 0.000 0.000 0.289 330 G C -0.328 174.521 174.900 -0.084 0.000 0.771 330 G CA 0.785 45.841 45.100 -0.074 0.000 1.908 330 G HN 0.640 nan 8.290 nan 0.000 0.539 331 E N -0.533 119.598 120.200 -0.115 0.000 3.991 331 E HA -0.229 4.121 4.350 0.000 0.000 0.331 331 E C 1.292 177.800 176.600 -0.153 0.000 0.628 331 E CA 1.100 57.441 56.400 -0.099 0.000 1.192 331 E CB -1.281 28.405 29.700 -0.022 0.000 1.683 331 E HN 0.715 nan 8.360 nan 0.000 0.416 332 G N -0.688 107.998 108.800 -0.189 0.000 2.613 332 G HA2 0.658 4.618 3.960 0.000 0.000 0.303 332 G HA3 0.658 4.618 3.960 0.000 0.000 0.303 332 G C -0.672 173.978 174.900 -0.417 0.000 1.312 332 G CA -0.631 44.384 45.100 -0.142 0.000 1.036 332 G HN -0.002 nan 8.290 nan 0.000 0.513 333 F N -0.936 119.045 119.950 0.053 0.000 2.603 333 F HA 0.623 5.150 4.527 0.000 0.000 0.317 333 F C 0.312 176.093 175.800 -0.032 0.000 1.066 333 F CA -0.773 57.228 58.000 0.002 0.000 0.941 333 F CB 2.846 41.852 39.000 0.010 0.000 1.291 333 F HN 0.575 nan 8.300 nan 0.000 0.472 334 K N -0.781 119.699 120.400 0.134 0.000 2.512 334 K HA 0.835 5.155 4.320 0.000 0.000 0.263 334 K C -1.473 175.127 176.600 -0.000 0.000 0.966 334 K CA -0.881 55.438 56.287 0.054 0.000 0.851 334 K CB 2.246 34.767 32.500 0.035 0.000 1.395 334 K HN 0.651 nan 8.250 nan 0.000 0.440 335 T N -1.893 112.656 114.554 -0.008 0.000 2.924 335 T HA 0.615 4.965 4.350 0.000 0.000 0.291 335 T C -1.467 173.257 174.700 0.041 0.000 1.045 335 T CA -0.755 61.295 62.100 -0.084 0.000 1.015 335 T CB 1.025 69.870 68.868 -0.040 0.000 1.103 335 T HN 0.775 nan 8.240 nan 0.000 0.496 336 W N 2.484 123.629 121.300 -0.258 0.000 2.998 336 W HA 0.699 5.359 4.660 0.000 0.000 0.335 336 W C -1.699 174.740 176.519 -0.134 0.000 1.110 336 W CA -1.107 56.148 57.345 -0.151 0.000 1.230 336 W CB 2.075 31.449 29.460 -0.144 0.000 1.405 336 W HN 0.865 nan 8.180 nan 0.000 0.493 337 M N 5.852 124.942 119.600 -0.851 0.000 2.204 337 M HA 0.325 4.805 4.480 0.000 0.000 0.293 337 M C -0.241 175.372 176.300 -1.145 0.000 0.994 337 M CA -0.509 54.364 55.300 -0.712 0.000 0.925 337 M CB 1.662 34.107 32.600 -0.258 0.000 1.577 337 M HN 0.494 nan 8.290 nan 0.000 0.439 338 S N 4.290 119.416 115.700 -0.957 0.000 2.580 338 S HA 0.397 4.868 4.470 0.000 0.000 0.274 338 S C -2.253 172.215 174.600 -0.220 0.000 1.329 338 S CA -0.955 56.874 58.200 -0.618 0.000 1.036 338 S CB 0.617 63.700 63.200 -0.194 0.000 0.919 338 S HN 0.567 nan 8.310 nan 0.000 0.515 339 P HA -0.133 nan 4.420 nan 0.000 0.216 339 P C 1.239 178.523 177.300 -0.026 0.000 1.150 339 P CA 1.281 64.338 63.100 -0.072 0.000 0.843 339 P CB -0.016 31.655 31.700 -0.048 0.000 0.787 340 Q N -2.204 117.602 119.800 0.011 0.000 2.226 340 Q HA -0.113 4.227 4.340 0.000 0.000 0.204 340 Q C 1.858 177.938 176.000 0.134 0.000 0.975 340 Q CA 1.098 56.923 55.803 0.037 0.000 0.866 340 Q CB -1.011 27.771 28.738 0.074 0.000 0.915 340 Q HN 0.250 nan 8.270 nan 0.000 0.440 341 F N 1.151 121.126 119.950 0.042 0.000 2.146 341 F HA -0.113 4.414 4.527 0.000 0.000 0.298 341 F C 1.522 177.367 175.800 0.075 0.000 1.096 341 F CA 1.244 59.317 58.000 0.121 0.000 1.275 341 F CB 0.165 39.179 39.000 0.024 0.000 1.008 341 F HN -0.096 nan 8.300 nan 0.000 0.480 342 K N -0.583 119.921 120.400 0.173 0.000 2.280 342 K HA -0.128 4.192 4.320 0.000 0.000 0.202 342 K C 1.801 178.348 176.600 -0.089 0.000 1.047 342 K CA 1.608 57.923 56.287 0.047 0.000 0.942 342 K CB -0.505 31.991 32.500 -0.006 0.000 0.739 342 K HN 0.255 nan 8.250 nan 0.000 0.457 343 T N 0.997 115.430 114.554 -0.202 0.000 2.737 343 T HA -0.141 4.209 4.350 0.000 0.000 0.269 343 T C 1.318 175.712 174.700 -0.509 0.000 1.040 343 T CA 1.375 63.222 62.100 -0.422 0.000 1.142 343 T CB -0.233 68.223 68.868 -0.686 0.000 0.861 343 T HN 0.157 nan 8.240 nan 0.000 0.456 344 F N 0.589 120.382 119.950 -0.262 0.000 2.789 344 F HA 0.359 4.886 4.527 0.000 0.000 0.300 344 F C 0.871 176.523 175.800 -0.247 0.000 1.132 344 F CA -0.429 57.389 58.000 -0.304 0.000 1.404 344 F CB -0.562 38.158 39.000 -0.465 0.000 1.114 344 F HN 0.042 nan 8.300 nan 0.000 0.584 345 L N 1.071 122.255 121.223 -0.066 0.000 2.485 345 L HA 0.089 4.429 4.340 0.000 0.000 0.275 345 L C -0.111 176.727 176.870 -0.052 0.000 1.207 345 L CA -0.299 54.512 54.840 -0.050 0.000 0.855 345 L CB 0.526 42.567 42.059 -0.029 0.000 1.114 345 L HN -0.252 nan 8.230 nan 0.000 0.485 346 V N 2.511 122.400 119.914 -0.042 0.000 2.394 346 V HA 0.319 4.439 4.120 0.000 0.000 0.282 346 V C 0.280 176.350 176.094 -0.041 0.000 1.031 346 V CA -0.547 61.728 62.300 -0.041 0.000 0.881 346 V CB 1.456 33.260 31.823 -0.033 0.000 0.982 346 V HN 0.908 nan 8.190 nan 0.000 0.451 347 S N 2.485 118.160 115.700 -0.042 0.000 2.690 347 S HA 0.589 5.059 4.470 0.000 0.000 0.291 347 S C -0.499 174.079 174.600 -0.036 0.000 1.138 347 S CA -0.937 57.240 58.200 -0.039 0.000 1.013 347 S CB 1.608 64.784 63.200 -0.039 0.000 1.053 347 S HN 0.631 nan 8.310 nan 0.000 0.539 348 D N 0.000 120.380 120.400 -0.033 0.000 6.856 348 D HA 0.000 4.640 4.640 0.000 0.000 0.175 348 D CA 0.000 53.981 54.000 -0.031 0.000 0.868 348 D CB 0.000 40.783 40.800 -0.028 0.000 0.688 348 D HN 0.000 nan 8.370 nan 0.000 0.683