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 1vou_1_G DATA FIRST_RESID 2 DATA SEQUENCE QQLKTKYNDQ VRPALMQQFG YSSVMAVPRI EKIVVNEGLG SSKEDSKAID DATA SEQUENCE KAAKELALIT LQKPIITKAK KSISNFKLRQ GMPVGIKVTL RGERMYVFLE DATA SEQUENCE KLINIGLPRI RDFRGINPNA FDGRGNYNLG IKEQLIFPEI TYDMVDKTRG DATA SEQUENCE MDITIVTTAK TDEEARALLQ SMGLPFRK 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.975 176.000 -0.041 0.000 1.003 2 Q CA 0.000 55.780 55.803 -0.038 0.000 1.022 2 Q CB 0.000 28.720 28.738 -0.030 0.000 1.108 3 Q N 0.117 119.910 119.800 -0.012 0.000 1.910 3 Q HA -0.300 4.040 4.340 0.000 0.000 0.230 3 Q C 1.659 177.661 176.000 0.002 0.000 2.776 3 Q CA 2.758 58.563 55.803 0.005 0.000 0.431 3 Q CB -1.464 27.290 28.738 0.027 0.000 0.683 3 Q HN 0.421 nan 8.270 nan 0.000 0.511 4 L N 0.241 121.467 121.223 0.005 0.000 2.221 4 L HA -0.029 4.311 4.340 0.000 0.000 0.202 4 L C 2.253 179.068 176.870 -0.092 0.000 1.074 4 L CA 1.431 56.283 54.840 0.019 0.000 0.795 4 L CB -0.136 41.982 42.059 0.099 0.000 0.960 4 L HN 0.205 nan 8.230 nan 0.000 0.458 5 K N 0.285 120.471 120.400 -0.358 0.000 2.173 5 K HA -0.204 4.116 4.320 0.000 0.000 0.207 5 K C 1.622 178.124 176.600 -0.163 0.000 1.046 5 K CA 2.621 58.424 56.287 -0.806 0.000 0.929 5 K CB -0.856 31.134 32.500 -0.849 0.000 0.720 5 K HN 0.539 nan 8.250 nan 0.000 0.453 6 T N -2.137 112.366 114.554 -0.084 0.000 2.978 6 T HA 0.061 4.411 4.350 0.000 0.000 0.262 6 T C 1.444 176.156 174.700 0.019 0.000 1.063 6 T CA 0.638 62.728 62.100 -0.017 0.000 1.140 6 T CB -0.112 68.743 68.868 -0.021 0.000 0.886 6 T HN 0.007 nan 8.240 nan 0.000 0.470 7 K N 0.477 120.898 120.400 0.035 0.000 2.627 7 K HA 0.264 4.584 4.320 0.000 0.000 0.212 7 K C 0.371 177.039 176.600 0.113 0.000 1.041 7 K CA -0.310 56.008 56.287 0.051 0.000 1.205 7 K CB -0.555 31.973 32.500 0.046 0.000 0.936 7 K HN 0.661 nan 8.250 nan 0.000 0.489 8 Y N -1.897 118.357 120.300 -0.076 0.000 2.450 8 Y HA 0.148 4.698 4.550 0.000 0.000 0.279 8 Y C 1.167 177.018 175.900 -0.082 0.000 1.106 8 Y CA 0.170 58.227 58.100 -0.072 0.000 1.143 8 Y CB 0.122 38.510 38.460 -0.120 0.000 1.328 8 Y HN 0.166 nan 8.280 nan 0.000 0.553 9 N N 0.749 119.445 118.700 -0.007 0.000 2.402 9 N HA -0.055 4.685 4.740 0.000 0.000 0.174 9 N C 0.414 175.873 175.510 -0.084 0.000 1.027 9 N CA 1.829 54.825 53.050 -0.090 0.000 0.891 9 N CB -0.024 38.454 38.487 -0.016 0.000 1.016 9 N HN 0.615 nan 8.380 nan 0.000 0.439 10 D N -1.770 118.602 120.400 -0.046 0.000 2.500 10 D HA 0.024 4.664 4.640 0.000 0.000 0.218 10 D C 1.627 177.909 176.300 -0.031 0.000 1.140 10 D CA -0.140 53.837 54.000 -0.039 0.000 0.830 10 D CB 0.110 40.896 40.800 -0.024 0.000 1.055 10 D HN 0.068 nan 8.370 nan 0.000 0.512 11 Q N 0.961 120.747 119.800 -0.023 0.000 2.363 11 Q HA 0.074 4.414 4.340 0.000 0.000 0.192 11 Q C 0.756 176.741 176.000 -0.025 0.000 0.994 11 Q CA 1.172 56.968 55.803 -0.011 0.000 0.848 11 Q CB 0.363 29.108 28.738 0.013 0.000 0.987 11 Q HN 0.199 nan 8.270 nan 0.000 0.559 12 V N 0.915 120.815 119.914 -0.023 0.000 2.052 12 V HA 0.401 4.521 4.120 0.000 0.000 0.281 12 V C 0.662 176.680 176.094 -0.126 0.000 1.668 12 V CA 0.268 62.542 62.300 -0.043 0.000 1.621 12 V CB -0.011 31.816 31.823 0.005 0.000 1.488 12 V HN 0.314 nan 8.190 nan 0.000 0.513 13 R N 2.041 122.471 120.500 -0.117 0.000 3.246 13 R HA 0.291 4.631 4.340 0.000 0.000 0.144 13 R C -1.373 174.876 176.300 -0.085 0.000 0.772 13 R CA 0.476 56.485 56.100 -0.151 0.000 1.364 13 R CB -0.210 29.974 30.300 -0.193 0.000 1.665 13 R HN 0.452 nan 8.270 nan 0.000 0.520 14 P HA 0.167 nan 4.420 nan 0.000 0.219 14 P C 0.744 178.029 177.300 -0.025 0.000 1.154 14 P CA 1.621 64.698 63.100 -0.038 0.000 0.826 14 P CB 0.126 31.805 31.700 -0.034 0.000 0.795 15 A N 0.225 123.030 122.820 -0.025 0.000 1.940 15 A HA -0.245 4.075 4.320 0.000 0.000 0.221 15 A C 2.153 179.738 177.584 0.001 0.000 1.190 15 A CA 1.819 53.847 52.037 -0.014 0.000 0.647 15 A CB -1.832 17.157 19.000 -0.018 0.000 0.821 15 A HN 0.124 nan 8.150 nan 0.000 0.457 16 L N -2.158 119.066 121.223 0.001 0.000 2.042 16 L HA -0.242 4.098 4.340 0.000 0.000 0.210 16 L C 2.678 179.585 176.870 0.063 0.000 1.076 16 L CA 1.714 56.574 54.840 0.033 0.000 0.749 16 L CB -0.453 41.621 42.059 0.025 0.000 0.893 16 L HN 0.333 nan 8.230 nan 0.000 0.432 17 M N -1.207 118.412 119.600 0.033 0.000 2.419 17 M HA -0.129 4.351 4.480 0.000 0.000 0.264 17 M C 2.107 178.403 176.300 -0.006 0.000 1.082 17 M CA 1.290 56.602 55.300 0.019 0.000 1.119 17 M CB -0.401 32.197 32.600 -0.003 0.000 1.398 17 M HN 0.036 nan 8.290 nan 0.000 0.453 18 Q N -0.217 119.583 119.800 0.001 0.000 2.167 18 Q HA -0.151 4.189 4.340 0.000 0.000 0.202 18 Q C 2.142 178.150 176.000 0.014 0.000 0.970 18 Q CA 1.352 57.152 55.803 -0.005 0.000 0.855 18 Q CB -0.186 28.549 28.738 -0.004 0.000 0.911 18 Q HN 0.557 nan 8.270 nan 0.000 0.438 19 Q N -0.971 118.856 119.800 0.045 0.000 2.013 19 Q HA -0.016 4.324 4.340 0.000 0.000 0.195 19 Q C -0.538 175.564 176.000 0.170 0.000 0.974 19 Q CA 0.898 56.754 55.803 0.088 0.000 0.826 19 Q CB 0.369 29.160 28.738 0.089 0.000 0.895 19 Q HN 0.285 nan 8.270 nan 0.000 0.448 20 F N -0.031 119.922 119.950 0.005 0.000 2.749 20 F HA 0.466 4.993 4.527 0.000 0.000 0.339 20 F C 0.190 176.006 175.800 0.026 0.000 1.211 20 F CA -0.349 57.654 58.000 0.006 0.000 1.099 20 F CB 1.044 40.044 39.000 -0.001 0.000 1.359 20 F HN 0.216 nan 8.300 nan 0.000 0.549 21 G N 3.378 112.093 108.800 -0.142 0.000 2.335 21 G HA2 0.177 4.137 3.960 0.000 0.000 0.285 21 G HA3 0.177 4.137 3.960 0.000 0.000 0.285 21 G C -1.698 173.331 174.900 0.215 0.000 1.448 21 G CA 0.348 45.450 45.100 0.003 0.000 1.070 21 G HN 0.845 nan 8.290 nan 0.000 0.564 22 Y N -3.152 117.167 120.300 0.031 0.000 2.638 22 Y HA 0.255 4.805 4.550 0.000 0.000 0.334 22 Y C 0.974 176.890 175.900 0.026 0.000 1.182 22 Y CA -0.462 57.681 58.100 0.072 0.000 1.102 22 Y CB 0.784 39.285 38.460 0.068 0.000 1.343 22 Y HN 0.434 nan 8.280 nan 0.000 0.463 23 S N 1.482 117.389 115.700 0.345 0.000 2.626 23 S HA 0.006 4.476 4.470 0.000 0.000 0.245 23 S C -0.322 174.391 174.600 0.189 0.000 0.973 23 S CA 1.139 59.470 58.200 0.218 0.000 0.959 23 S CB -0.510 62.787 63.200 0.163 0.000 0.762 23 S HN 0.415 nan 8.310 nan 0.000 0.539 24 S N -0.444 115.371 115.700 0.191 0.000 2.537 24 S HA 0.264 4.734 4.470 0.000 0.000 0.270 24 S C 0.225 174.836 174.600 0.017 0.000 1.142 24 S CA -0.909 57.331 58.200 0.068 0.000 0.870 24 S CB 2.036 65.251 63.200 0.025 0.000 1.112 24 S HN 0.151 nan 8.310 nan 0.000 0.466 25 V N -0.543 119.370 119.914 -0.002 0.000 3.416 25 V HA 0.451 4.571 4.120 0.000 0.000 0.334 25 V C 0.299 176.367 176.094 -0.042 0.000 1.271 25 V CA 0.614 62.902 62.300 -0.021 0.000 1.274 25 V CB -1.245 30.569 31.823 -0.016 0.000 1.153 25 V HN 0.874 nan 8.190 nan 0.000 0.433 26 M N -0.786 118.779 119.600 -0.059 0.000 3.011 26 M HA 0.437 4.917 4.480 0.000 0.000 0.478 26 M C 1.574 177.800 176.300 -0.123 0.000 1.360 26 M CA 0.582 55.837 55.300 -0.075 0.000 0.835 26 M CB 0.797 33.369 32.600 -0.047 0.000 1.749 26 M HN 0.267 nan 8.290 nan 0.000 0.594 27 A N 0.635 123.354 122.820 -0.168 0.000 1.930 27 A HA 0.067 4.387 4.320 0.000 0.000 0.217 27 A C 1.098 178.463 177.584 -0.364 0.000 1.175 27 A CA 1.112 52.925 52.037 -0.374 0.000 0.627 27 A CB -0.751 17.949 19.000 -0.499 0.000 0.815 27 A HN 0.420 nan 8.150 nan 0.000 0.443 28 V N -1.985 117.800 119.914 -0.214 0.000 3.061 28 V HA 0.230 4.350 4.120 0.000 0.000 0.306 28 V C -2.274 173.736 176.094 -0.140 0.000 1.118 28 V CA -1.738 60.467 62.300 -0.159 0.000 1.231 28 V CB -0.313 31.428 31.823 -0.137 0.000 0.956 28 V HN 0.361 nan 8.190 nan 0.000 0.499 29 P HA 0.325 nan 4.420 nan 0.000 0.271 29 P C -0.812 176.477 177.300 -0.017 0.000 1.216 29 P CA -0.103 62.970 63.100 -0.044 0.000 0.776 29 P CB 0.918 32.614 31.700 -0.008 0.000 0.881 30 R N 1.699 122.225 120.500 0.044 0.000 2.944 30 R HA 0.532 4.872 4.340 0.000 0.000 0.233 30 R C 0.053 176.477 176.300 0.207 0.000 1.346 30 R CA -1.136 55.054 56.100 0.149 0.000 1.082 30 R CB -0.088 30.284 30.300 0.120 0.000 1.434 30 R HN 0.376 nan 8.270 nan 0.000 0.510 31 I N 1.942 122.678 120.570 0.278 0.000 2.472 31 I HA -0.016 4.154 4.170 0.000 0.000 0.305 31 I C 1.034 177.198 176.117 0.078 0.000 1.196 31 I CA 0.619 62.011 61.300 0.153 0.000 1.613 31 I CB -0.578 37.458 38.000 0.061 0.000 1.501 31 I HN 0.614 nan 8.210 nan 0.000 0.754 32 E N 6.265 126.505 120.200 0.067 0.000 1.987 32 E HA -0.087 4.263 4.350 0.000 0.000 0.200 32 E C 0.057 176.669 176.600 0.019 0.000 0.990 32 E CA 1.127 57.551 56.400 0.041 0.000 0.859 32 E CB 0.318 30.042 29.700 0.040 0.000 0.805 32 E HN 0.579 nan 8.360 nan 0.000 0.499 33 K N -0.054 120.355 120.400 0.016 0.000 2.328 33 K HA 0.301 4.621 4.320 0.000 0.000 0.246 33 K C 0.652 177.249 176.600 -0.005 0.000 0.955 33 K CA -0.615 55.673 56.287 0.000 0.000 0.817 33 K CB 2.177 34.679 32.500 0.004 0.000 1.208 33 K HN 0.241 nan 8.250 nan 0.000 0.432 34 I N -1.490 119.067 120.570 -0.022 0.000 4.061 34 I HA 0.139 4.309 4.170 0.000 0.000 0.254 34 I C 0.805 176.913 176.117 -0.016 0.000 1.038 34 I CA -0.287 60.998 61.300 -0.025 0.000 1.945 34 I CB -1.011 36.952 38.000 -0.062 0.000 1.592 34 I HN 0.443 nan 8.210 nan 0.000 0.449 35 V N 0.848 120.744 119.914 -0.030 0.000 3.815 35 V HA -0.278 3.842 4.120 0.000 0.000 0.536 35 V C 1.254 177.347 176.094 -0.002 0.000 0.853 35 V CA 2.073 64.359 62.300 -0.022 0.000 2.198 35 V CB -1.234 30.580 31.823 -0.016 0.000 2.406 35 V HN 0.702 nan 8.190 nan 0.000 0.511 36 V N -4.753 115.164 119.914 0.005 0.000 3.219 36 V HA 0.455 4.575 4.120 0.000 0.000 0.214 36 V C 0.305 176.407 176.094 0.015 0.000 1.433 36 V CA 0.644 62.958 62.300 0.023 0.000 1.301 36 V CB 0.141 31.988 31.823 0.040 0.000 1.160 36 V HN 1.618 nan 8.190 nan 0.000 0.505 37 N N 1.749 120.452 118.700 0.006 0.000 4.066 37 N HA -0.143 4.597 4.740 0.000 0.000 0.315 37 N C -0.331 175.181 175.510 0.002 0.000 2.196 37 N CA 1.413 54.463 53.050 -0.001 0.000 2.981 37 N CB -0.440 38.042 38.487 -0.008 0.000 0.306 37 N HN 0.983 nan 8.380 nan 0.000 0.757 38 E N -0.033 120.166 120.200 -0.001 0.000 1.228 38 E HA 0.467 4.817 4.350 0.000 0.000 0.132 38 E C -0.746 175.850 176.600 -0.008 0.000 2.147 38 E CA -0.010 56.389 56.400 -0.002 0.000 1.269 38 E CB 0.003 29.709 29.700 0.009 0.000 1.404 38 E HN 1.092 nan 8.360 nan 0.000 0.777 39 G N 1.500 110.296 108.800 -0.006 0.000 2.547 39 G HA2 -0.186 3.774 3.960 0.000 0.000 0.226 39 G HA3 -0.186 3.774 3.960 0.000 0.000 0.226 39 G C -0.318 174.570 174.900 -0.020 0.000 0.871 39 G CA 0.461 45.554 45.100 -0.011 0.000 1.142 39 G HN 0.253 nan 8.290 nan 0.000 0.362 40 L N 2.533 123.743 121.223 -0.022 0.000 2.939 40 L HA 0.553 4.893 4.340 0.000 0.000 0.239 40 L C 1.431 178.278 176.870 -0.039 0.000 1.325 40 L CA 1.259 56.080 54.840 -0.033 0.000 1.170 40 L CB -0.745 41.296 42.059 -0.029 0.000 1.538 40 L HN 2.202 nan 8.230 nan 0.000 0.452 41 G N -0.285 108.494 108.800 -0.036 0.000 2.785 41 G HA2 -0.239 3.721 3.960 0.000 0.000 0.685 41 G HA3 -0.239 3.721 3.960 0.000 0.000 0.685 41 G C -0.124 174.763 174.900 -0.021 0.000 1.480 41 G CA -0.127 44.952 45.100 -0.035 0.000 0.915 41 G HN 0.551 nan 8.290 nan 0.000 0.576 42 S N 0.537 116.230 115.700 -0.013 0.000 2.670 42 S HA 0.420 4.890 4.470 0.000 0.000 0.328 42 S C 1.533 176.131 174.600 -0.003 0.000 1.179 42 S CA 0.869 59.066 58.200 -0.005 0.000 1.194 42 S CB 0.306 63.507 63.200 0.001 0.000 1.359 42 S HN 1.600 nan 8.310 nan 0.000 0.555 43 S N 4.482 120.178 115.700 -0.006 0.000 2.297 43 S HA 0.183 4.653 4.470 0.000 0.000 0.200 43 S C 0.184 174.784 174.600 -0.001 0.000 1.011 43 S CA 0.173 58.370 58.200 -0.004 0.000 0.938 43 S CB -0.183 63.011 63.200 -0.009 0.000 0.924 43 S HN 0.721 nan 8.310 nan 0.000 0.504 44 K N 2.866 123.263 120.400 -0.004 0.000 2.402 44 K HA 0.128 4.448 4.320 0.000 0.000 0.279 44 K C 0.133 176.732 176.600 -0.001 0.000 1.082 44 K CA 0.525 56.809 56.287 -0.004 0.000 1.080 44 K CB -0.363 32.133 32.500 -0.007 0.000 0.899 44 K HN 0.596 nan 8.250 nan 0.000 0.469 45 E N 1.878 122.078 120.200 0.001 0.000 8.380 45 E HA -0.195 4.155 4.350 0.000 0.000 0.467 45 E C -0.784 175.819 176.600 0.004 0.000 0.976 45 E CA 0.851 57.252 56.400 0.002 0.000 1.699 45 E CB 0.047 29.747 29.700 0.000 0.000 0.997 45 E HN 0.773 nan 8.360 nan 0.000 0.265 46 D N 2.712 123.116 120.400 0.006 0.000 2.941 46 D HA 0.102 4.742 4.640 0.000 0.000 0.236 46 D C -0.791 175.512 176.300 0.006 0.000 1.147 46 D CA 0.607 54.611 54.000 0.008 0.000 0.975 46 D CB -0.952 39.853 40.800 0.009 0.000 1.162 46 D HN 0.591 nan 8.370 nan 0.000 0.444 47 S N 0.257 115.960 115.700 0.005 0.000 3.734 47 S HA -0.160 4.310 4.470 0.000 0.000 0.531 47 S C 0.452 175.053 174.600 0.002 0.000 0.757 47 S CA 0.620 58.822 58.200 0.003 0.000 1.388 47 S CB -1.304 61.898 63.200 0.004 0.000 0.878 47 S HN 0.752 nan 8.310 nan 0.000 0.735 48 K N -0.902 119.498 120.400 0.001 0.000 2.084 48 K HA 0.323 4.643 4.320 0.000 0.000 0.146 48 K C 0.917 177.516 176.600 -0.001 0.000 2.005 48 K CA 0.519 56.806 56.287 -0.000 0.000 1.016 48 K CB -0.444 32.056 32.500 0.000 0.000 1.999 48 K HN 0.594 nan 8.250 nan 0.000 0.451 49 A N 0.967 123.786 122.820 -0.002 0.000 2.456 49 A HA 0.258 4.578 4.320 0.000 0.000 0.237 49 A C 1.437 179.019 177.584 -0.004 0.000 1.217 49 A CA -0.189 51.846 52.037 -0.003 0.000 0.962 49 A CB -0.213 18.785 19.000 -0.004 0.000 1.079 49 A HN 0.328 nan 8.150 nan 0.000 0.536 50 I N -2.897 117.671 120.570 -0.003 0.000 3.001 50 I HA -0.070 4.100 4.170 0.000 0.000 0.268 50 I C 1.000 177.115 176.117 -0.003 0.000 1.267 50 I CA 1.006 62.304 61.300 -0.004 0.000 1.472 50 I CB -0.341 37.657 38.000 -0.003 0.000 1.089 50 I HN -0.019 nan 8.210 nan 0.000 0.468 51 D N 2.181 122.580 120.400 -0.002 0.000 2.218 51 D HA -0.161 4.479 4.640 0.000 0.000 0.204 51 D C 1.417 177.717 176.300 -0.001 0.000 0.976 51 D CA 1.247 55.246 54.000 -0.001 0.000 0.853 51 D CB 0.064 40.863 40.800 -0.001 0.000 0.939 51 D HN 0.257 nan 8.370 nan 0.000 0.481 52 K N 0.003 120.401 120.400 -0.003 0.000 2.862 52 K HA 0.284 4.604 4.320 0.000 0.000 0.229 52 K C -0.080 176.517 176.600 -0.005 0.000 1.107 52 K CA -0.153 56.131 56.287 -0.005 0.000 1.222 52 K CB -0.131 32.364 32.500 -0.008 0.000 1.067 52 K HN -0.041 nan 8.250 nan 0.000 0.464 53 A N -1.460 121.359 122.820 -0.001 0.000 2.487 53 A HA 0.375 4.695 4.320 0.000 0.000 0.192 53 A C 1.072 178.659 177.584 0.004 0.000 1.709 53 A CA 0.271 52.308 52.037 0.000 0.000 1.105 53 A CB -0.409 18.588 19.000 -0.004 0.000 1.081 53 A HN 0.268 nan 8.150 nan 0.000 0.445 54 A N 1.153 123.975 122.820 0.004 0.000 1.896 54 A HA 0.218 4.538 4.320 0.000 0.000 0.213 54 A C 1.743 179.331 177.584 0.007 0.000 1.306 54 A CA 1.294 53.334 52.037 0.004 0.000 0.626 54 A CB -0.404 18.597 19.000 0.001 0.000 0.994 54 A HN 0.273 nan 8.150 nan 0.000 0.475 55 K N 0.155 120.559 120.400 0.007 0.000 2.281 55 K HA -0.158 4.162 4.320 0.000 0.000 0.203 55 K C 1.488 178.099 176.600 0.017 0.000 1.046 55 K CA 1.504 57.797 56.287 0.009 0.000 0.938 55 K CB -0.134 32.370 32.500 0.007 0.000 0.737 55 K HN 0.391 nan 8.250 nan 0.000 0.458 56 E N 0.789 121.001 120.200 0.019 0.000 2.401 56 E HA -0.147 4.203 4.350 0.000 0.000 0.199 56 E C 1.496 178.122 176.600 0.042 0.000 1.023 56 E CA 0.365 56.784 56.400 0.032 0.000 0.859 56 E CB -0.042 29.673 29.700 0.025 0.000 0.780 56 E HN 0.146 nan 8.360 nan 0.000 0.523 57 L N -0.185 121.057 121.223 0.032 0.000 2.095 57 L HA 0.100 4.440 4.340 0.000 0.000 0.204 57 L C 1.293 178.189 176.870 0.043 0.000 1.080 57 L CA 1.343 56.205 54.840 0.036 0.000 0.759 57 L CB -0.285 41.788 42.059 0.022 0.000 0.914 57 L HN 0.015 nan 8.230 nan 0.000 0.439 58 A N -0.166 122.672 122.820 0.030 0.000 3.117 58 A HA 0.274 4.594 4.320 0.000 0.000 0.255 58 A C 0.336 177.937 177.584 0.027 0.000 1.583 58 A CA -0.225 51.827 52.037 0.025 0.000 1.234 58 A CB -1.084 17.922 19.000 0.010 0.000 1.076 58 A HN 0.280 nan 8.150 nan 0.000 0.653 59 L N 0.558 121.807 121.223 0.043 0.000 2.783 59 L HA 0.549 4.889 4.340 0.000 0.000 0.235 59 L C 0.203 177.069 176.870 -0.007 0.000 1.260 59 L CA 0.228 55.093 54.840 0.042 0.000 1.184 59 L CB 0.023 42.137 42.059 0.091 0.000 1.472 59 L HN 0.451 nan 8.230 nan 0.000 0.426 60 I N -1.507 119.033 120.570 -0.051 0.000 5.321 60 I HA 0.132 4.302 4.170 0.000 0.000 0.379 60 I C -0.003 176.077 176.117 -0.061 0.000 0.925 60 I CA 0.922 62.121 61.300 -0.168 0.000 1.664 60 I CB 0.147 38.055 38.000 -0.155 0.000 2.602 60 I HN 0.327 nan 8.210 nan 0.000 0.841 61 T N 0.103 114.661 114.554 0.007 0.000 2.648 61 T HA 0.646 4.996 4.350 0.000 0.000 0.304 61 T C -2.096 172.603 174.700 -0.001 0.000 1.312 61 T CA -0.469 61.640 62.100 0.015 0.000 1.023 61 T CB 0.806 69.702 68.868 0.046 0.000 1.612 61 T HN 0.014 nan 8.240 nan 0.000 0.487 62 L N 2.026 123.243 121.223 -0.011 0.000 2.381 62 L HA 0.652 4.992 4.340 0.000 0.000 0.274 62 L C -0.055 176.800 176.870 -0.025 0.000 0.988 62 L CA -0.430 54.402 54.840 -0.014 0.000 0.824 62 L CB 1.805 43.856 42.059 -0.013 0.000 1.263 62 L HN 0.698 nan 8.230 nan 0.000 0.410 63 Q N 2.907 122.693 119.800 -0.024 0.000 2.010 63 Q HA 0.020 4.360 4.340 0.000 0.000 0.219 63 Q C -0.750 175.235 176.000 -0.024 0.000 0.811 63 Q CA -0.251 55.533 55.803 -0.031 0.000 0.959 63 Q CB 0.902 29.610 28.738 -0.050 0.000 1.297 63 Q HN 0.698 nan 8.270 nan 0.000 0.385 64 K N -0.240 120.150 120.400 -0.016 0.000 4.748 64 K HA -0.180 4.140 4.320 0.000 0.000 0.277 64 K C -2.654 173.939 176.600 -0.012 0.000 0.718 64 K CA 0.283 56.563 56.287 -0.012 0.000 0.750 64 K CB -1.344 31.149 32.500 -0.011 0.000 2.012 64 K HN -0.003 nan 8.250 nan 0.000 0.392 65 P HA 0.024 nan 4.420 nan 0.000 0.269 65 P C 0.593 177.888 177.300 -0.008 0.000 1.209 65 P CA -0.399 62.695 63.100 -0.010 0.000 0.776 65 P CB 0.453 32.149 31.700 -0.006 0.000 0.876 66 I N 2.266 122.831 120.570 -0.009 0.000 3.976 66 I HA 0.118 4.288 4.170 0.000 0.000 0.337 66 I C 1.450 177.564 176.117 -0.006 0.000 1.359 66 I CA -0.235 61.061 61.300 -0.007 0.000 1.098 66 I CB -1.154 36.842 38.000 -0.007 0.000 1.027 66 I HN 0.358 nan 8.210 nan 0.000 0.394 67 I N 0.412 120.979 120.570 -0.006 0.000 3.832 67 I HA -0.467 3.703 4.170 0.000 0.000 0.153 67 I C 0.945 177.058 176.117 -0.006 0.000 0.360 67 I CA 1.578 62.875 61.300 -0.005 0.000 1.243 67 I CB -1.095 36.902 38.000 -0.004 0.000 1.088 67 I HN 0.572 nan 8.210 nan 0.000 0.223 68 T N -1.527 113.024 114.554 -0.006 0.000 0.541 68 T HA -0.301 4.049 4.350 0.000 0.000 0.774 68 T C -0.085 174.612 174.700 -0.004 0.000 0.992 68 T CA 1.226 63.322 62.100 -0.006 0.000 4.077 68 T CB -0.436 68.428 68.868 -0.007 0.000 2.303 68 T HN 0.812 nan 8.240 nan 0.000 0.398 69 K N -0.500 119.897 120.400 -0.004 0.000 2.575 69 K HA 0.670 4.990 4.320 0.000 0.000 0.279 69 K C 0.478 177.076 176.600 -0.003 0.000 0.969 69 K CA -0.219 56.066 56.287 -0.002 0.000 0.868 69 K CB 1.413 33.913 32.500 0.000 0.000 1.457 69 K HN 0.722 nan 8.250 nan 0.000 0.426 70 A N 2.047 124.866 122.820 -0.002 0.000 2.478 70 A HA 0.334 4.654 4.320 0.000 0.000 0.210 70 A C -0.460 177.126 177.584 0.003 0.000 1.728 70 A CA 0.674 52.710 52.037 -0.002 0.000 0.622 70 A CB 0.062 19.060 19.000 -0.004 0.000 1.231 70 A HN 0.548 nan 8.150 nan 0.000 0.497 71 K N -0.369 120.036 120.400 0.008 0.000 2.550 71 K HA 0.278 4.598 4.320 0.000 0.000 0.252 71 K C -1.806 174.804 176.600 0.017 0.000 0.943 71 K CA -0.702 55.591 56.287 0.011 0.000 0.806 71 K CB 2.074 34.581 32.500 0.012 0.000 1.289 71 K HN 0.351 nan 8.250 nan 0.000 0.435 72 K N 1.100 121.509 120.400 0.016 0.000 2.284 72 K HA 0.243 4.563 4.320 0.000 0.000 0.287 72 K C 0.266 176.878 176.600 0.020 0.000 1.081 72 K CA 0.494 56.792 56.287 0.019 0.000 0.910 72 K CB 0.675 33.184 32.500 0.015 0.000 1.088 72 K HN 0.554 nan 8.250 nan 0.000 0.478 73 S N 4.222 119.938 115.700 0.027 0.000 2.184 73 S HA 0.087 4.557 4.470 0.000 0.000 0.253 73 S C 1.002 175.622 174.600 0.033 0.000 0.950 73 S CA -0.194 58.021 58.200 0.025 0.000 1.541 73 S CB -0.280 62.934 63.200 0.024 0.000 1.172 73 S HN 0.465 nan 8.310 nan 0.000 0.577 74 I N 3.392 123.992 120.570 0.049 0.000 2.032 74 I HA -0.089 4.081 4.170 0.000 0.000 0.228 74 I C 1.964 178.103 176.117 0.037 0.000 1.030 74 I CA 2.324 63.664 61.300 0.068 0.000 1.318 74 I CB -2.183 35.887 38.000 0.116 0.000 1.049 74 I HN 1.007 nan 8.210 nan 0.000 0.387 75 S N 0.403 116.125 115.700 0.036 0.000 3.581 75 S HA -0.293 4.177 4.470 0.000 0.000 0.354 75 S C 0.369 174.961 174.600 -0.014 0.000 1.059 75 S CA 1.463 59.671 58.200 0.014 0.000 1.060 75 S CB -2.553 60.650 63.200 0.004 0.000 0.908 75 S HN 0.815 nan 8.310 nan 0.000 0.475 76 N N -0.824 117.862 118.700 -0.023 0.000 3.153 76 N HA 0.382 5.122 4.740 0.000 0.000 0.177 76 N C 0.991 176.437 175.510 -0.107 0.000 1.389 76 N CA -0.009 52.961 53.050 -0.133 0.000 1.117 76 N CB -0.217 38.133 38.487 -0.227 0.000 1.201 76 N HN 0.104 nan 8.380 nan 0.000 0.503 77 F N 1.030 120.980 119.950 -0.000 0.000 2.011 77 F HA 0.017 4.544 4.527 0.000 0.000 0.296 77 F C 1.788 177.587 175.800 -0.001 0.000 1.144 77 F CA 1.610 59.610 58.000 -0.000 0.000 1.185 77 F CB -0.355 38.645 39.000 -0.000 0.000 0.961 77 F HN 0.293 nan 8.300 nan 0.000 0.485 78 K N -3.150 117.381 120.400 0.218 0.000 1.617 78 K HA 0.468 4.788 4.320 0.000 0.000 0.274 78 K C -1.660 174.990 176.600 0.084 0.000 0.689 78 K CA -0.496 55.859 56.287 0.112 0.000 0.367 78 K CB -0.267 32.290 32.500 0.094 0.000 2.461 78 K HN -0.208 nan 8.250 nan 0.000 0.857 79 L N 1.290 122.549 121.223 0.059 0.000 1.299 79 L HA -0.194 4.146 4.340 0.000 0.000 0.392 79 L C -0.420 176.469 176.870 0.031 0.000 1.003 79 L CA 0.750 55.615 54.840 0.041 0.000 1.227 79 L CB -0.473 41.615 42.059 0.048 0.000 0.619 79 L HN 0.610 nan 8.230 nan 0.000 0.333 80 R N 2.098 122.611 120.500 0.022 0.000 3.416 80 R HA 0.461 4.801 4.340 0.000 0.000 0.236 80 R C 0.322 176.629 176.300 0.012 0.000 1.576 80 R CA -0.715 55.395 56.100 0.016 0.000 1.011 80 R CB 0.007 30.316 30.300 0.014 0.000 1.670 80 R HN 0.552 nan 8.270 nan 0.000 0.519 81 Q N 0.337 120.143 119.800 0.009 0.000 2.515 81 Q HA 0.158 4.498 4.340 0.000 0.000 0.212 81 Q C 0.256 176.259 176.000 0.006 0.000 0.970 81 Q CA 0.889 56.696 55.803 0.007 0.000 0.941 81 Q CB 0.380 29.122 28.738 0.006 0.000 0.998 81 Q HN 0.838 nan 8.270 nan 0.000 0.518 82 G N -0.465 108.338 108.800 0.006 0.000 5.362 82 G HA2 0.127 4.087 3.960 0.000 0.000 0.208 82 G HA3 0.127 4.087 3.960 0.000 0.000 0.208 82 G C -0.074 174.828 174.900 0.004 0.000 1.166 82 G CA -0.539 44.563 45.100 0.004 0.000 0.659 82 G HN -0.105 nan 8.290 nan 0.000 0.249 83 M N 0.856 120.459 119.600 0.006 0.000 2.114 83 M HA 0.333 4.813 4.480 0.000 0.000 0.293 83 M C -1.075 175.226 176.300 0.002 0.000 1.201 83 M CA -2.269 53.034 55.300 0.005 0.000 1.107 83 M CB 0.647 33.253 32.600 0.009 0.000 1.405 83 M HN 0.072 nan 8.290 nan 0.000 0.486 84 P HA -0.001 nan 4.420 nan 0.000 0.200 84 P C 1.005 178.301 177.300 -0.007 0.000 1.204 84 P CA 1.989 65.087 63.100 -0.003 0.000 0.886 84 P CB -0.098 31.600 31.700 -0.004 0.000 0.718 85 V N -3.850 116.058 119.914 -0.011 0.000 1.645 85 V HA -0.254 3.866 4.120 0.000 0.000 0.045 85 V C 0.617 176.700 176.094 -0.019 0.000 0.716 85 V CA 2.032 64.321 62.300 -0.019 0.000 1.625 85 V CB -2.521 29.290 31.823 -0.020 0.000 1.729 85 V HN 0.644 nan 8.190 nan 0.000 0.794 86 G N -0.536 108.256 108.800 -0.013 0.000 3.247 86 G HA2 0.919 4.879 3.960 0.000 0.000 0.199 86 G HA3 0.919 4.879 3.960 0.000 0.000 0.199 86 G C -0.504 174.390 174.900 -0.009 0.000 1.172 86 G CA 0.099 45.191 45.100 -0.012 0.000 0.844 86 G HN 1.456 nan 8.290 nan 0.000 0.619 87 I N -4.542 116.023 120.570 -0.008 0.000 3.880 87 I HA 0.634 4.804 4.170 0.000 0.000 0.268 87 I C 0.264 176.376 176.117 -0.008 0.000 0.951 87 I CA -0.592 60.704 61.300 -0.006 0.000 1.836 87 I CB 0.086 38.084 38.000 -0.004 0.000 1.091 87 I HN 0.576 nan 8.210 nan 0.000 0.391 88 K N -0.582 119.813 120.400 -0.008 0.000 7.969 88 K HA -0.005 4.315 4.320 0.000 0.000 0.189 88 K C -0.567 176.023 176.600 -0.017 0.000 1.590 88 K CA 1.025 57.304 56.287 -0.012 0.000 0.918 88 K CB -1.852 30.640 32.500 -0.013 0.000 0.382 88 K HN 1.529 nan 8.250 nan 0.000 0.426 89 V N 0.022 119.923 119.914 -0.022 0.000 3.368 89 V HA -0.161 3.959 4.120 0.000 0.000 0.484 89 V C -0.304 175.764 176.094 -0.044 0.000 0.682 89 V CA 1.064 63.345 62.300 -0.031 0.000 2.029 89 V CB -0.833 30.971 31.823 -0.031 0.000 2.476 89 V HN 0.679 nan 8.190 nan 0.000 0.502 90 T N 6.727 121.252 114.554 -0.049 0.000 2.743 90 T HA 0.673 5.023 4.350 0.000 0.000 0.292 90 T C 0.374 175.022 174.700 -0.087 0.000 0.972 90 T CA 0.061 62.124 62.100 -0.061 0.000 0.967 90 T CB 0.524 69.363 68.868 -0.048 0.000 0.926 90 T HN 1.129 nan 8.240 nan 0.000 0.459 91 L N 0.999 122.148 121.223 -0.123 0.000 3.132 91 L HA 0.531 4.871 4.340 0.000 0.000 0.333 91 L C 0.496 177.226 176.870 -0.234 0.000 1.293 91 L CA -1.217 53.517 54.840 -0.177 0.000 0.809 91 L CB 0.108 42.034 42.059 -0.222 0.000 1.244 91 L HN 0.312 nan 8.230 nan 0.000 0.586 92 R N 0.689 121.081 120.500 -0.180 0.000 2.571 92 R HA 0.942 5.282 4.340 0.000 0.000 0.259 92 R C 0.109 176.300 176.300 -0.182 0.000 1.226 92 R CA 0.621 56.598 56.100 -0.205 0.000 1.157 92 R CB 0.336 30.541 30.300 -0.158 0.000 1.220 92 R HN 0.338 nan 8.270 nan 0.000 0.605 93 G N -0.130 108.556 108.800 -0.189 0.000 2.356 93 G HA2 -0.017 3.943 3.960 0.000 0.000 0.266 93 G HA3 -0.017 3.943 3.960 0.000 0.000 0.266 93 G C -0.631 174.226 174.900 -0.071 0.000 1.312 93 G CA -0.053 44.986 45.100 -0.101 0.000 0.922 93 G HN 0.419 nan 8.290 nan 0.000 0.480 94 E N -0.485 119.748 120.200 0.056 0.000 2.102 94 E HA 0.125 4.475 4.350 0.000 0.000 0.190 94 E C 2.285 179.002 176.600 0.194 0.000 0.971 94 E CA 0.832 57.377 56.400 0.242 0.000 0.821 94 E CB -0.015 29.780 29.700 0.157 0.000 0.777 94 E HN 0.320 nan 8.360 nan 0.000 0.460 95 R N 0.908 121.448 120.500 0.068 0.000 2.241 95 R HA 0.029 4.369 4.340 0.000 0.000 0.224 95 R C 1.946 178.286 176.300 0.067 0.000 1.101 95 R CA 0.909 57.055 56.100 0.076 0.000 0.995 95 R CB -0.395 29.932 30.300 0.045 0.000 0.870 95 R HN 0.256 nan 8.270 nan 0.000 0.463 96 M N -0.859 118.682 119.600 -0.099 0.000 2.358 96 M HA -0.189 4.291 4.480 0.000 0.000 0.264 96 M C 0.694 176.874 176.300 -0.200 0.000 1.064 96 M CA 1.608 56.776 55.300 -0.221 0.000 1.093 96 M CB -0.056 32.297 32.600 -0.412 0.000 1.401 96 M HN 0.167 nan 8.290 nan 0.000 0.440 97 Y N -0.281 120.013 120.300 -0.011 0.000 2.206 97 Y HA -0.084 4.466 4.550 0.000 0.000 0.292 97 Y C 2.257 178.174 175.900 0.029 0.000 1.123 97 Y CA 1.296 59.364 58.100 -0.052 0.000 1.142 97 Y CB -0.706 37.672 38.460 -0.136 0.000 1.006 97 Y HN -0.029 nan 8.280 nan 0.000 0.518 98 V N -0.516 119.518 119.914 0.200 0.000 3.444 98 V HA -0.201 3.919 4.120 0.000 0.000 0.271 98 V C 1.394 177.583 176.094 0.158 0.000 1.188 98 V CA 1.059 63.447 62.300 0.147 0.000 1.168 98 V CB -1.140 30.757 31.823 0.123 0.000 0.810 98 V HN 0.273 nan 8.190 nan 0.000 0.500 99 F N -0.128 119.821 119.950 -0.002 0.000 2.714 99 F HA 0.259 4.786 4.527 0.000 0.000 0.294 99 F C 1.708 177.519 175.800 0.018 0.000 1.120 99 F CA 0.692 58.686 58.000 -0.009 0.000 1.398 99 F CB 0.276 39.245 39.000 -0.052 0.000 1.120 99 F HN 0.063 nan 8.300 nan 0.000 0.589 100 L N -0.429 120.866 121.223 0.120 0.000 2.418 100 L HA -0.025 4.315 4.340 0.000 0.000 0.218 100 L C 2.041 178.937 176.870 0.043 0.000 1.125 100 L CA 0.729 55.617 54.840 0.081 0.000 0.835 100 L CB -0.530 41.585 42.059 0.093 0.000 0.953 100 L HN 0.077 nan 8.230 nan 0.000 0.454 101 E N 2.269 122.488 120.200 0.031 0.000 2.204 101 E HA -0.203 4.147 4.350 0.000 0.000 0.194 101 E C 1.654 178.247 176.600 -0.011 0.000 0.989 101 E CA 1.099 57.510 56.400 0.018 0.000 0.824 101 E CB 0.147 29.862 29.700 0.025 0.000 0.756 101 E HN 0.527 nan 8.360 nan 0.000 0.477 102 K N -0.904 119.453 120.400 -0.072 0.000 2.455 102 K HA 0.227 4.547 4.320 0.000 0.000 0.206 102 K C 0.794 177.368 176.600 -0.043 0.000 1.027 102 K CA -0.064 56.197 56.287 -0.043 0.000 1.113 102 K CB 0.515 32.938 32.500 -0.128 0.000 0.850 102 K HN 0.133 nan 8.250 nan 0.000 0.503 103 L N -0.190 121.015 121.223 -0.029 0.000 2.920 103 L HA 0.273 4.613 4.340 0.000 0.000 0.168 103 L C 0.757 177.655 176.870 0.046 0.000 1.141 103 L CA -0.493 54.356 54.840 0.016 0.000 0.859 103 L CB 0.233 42.326 42.059 0.056 0.000 1.398 103 L HN 0.066 nan 8.230 nan 0.000 0.517 104 I N 1.787 122.395 120.570 0.063 0.000 3.600 104 I HA 0.026 4.196 4.170 0.000 0.000 0.300 104 I C -0.002 176.153 176.117 0.062 0.000 1.284 104 I CA 0.907 62.257 61.300 0.083 0.000 1.259 104 I CB -2.001 36.052 38.000 0.089 0.000 1.081 104 I HN 0.444 nan 8.210 nan 0.000 0.465 105 N N -0.222 118.502 118.700 0.040 0.000 2.951 105 N HA 0.158 4.898 4.740 0.000 0.000 0.319 105 N C 0.354 175.861 175.510 -0.004 0.000 0.803 105 N CA -0.482 52.582 53.050 0.023 0.000 1.448 105 N CB 0.453 38.949 38.487 0.014 0.000 1.136 105 N HN 0.034 nan 8.380 nan 0.000 1.433 106 I N 0.556 121.097 120.570 -0.049 0.000 3.381 106 I HA 0.269 4.439 4.170 0.000 0.000 0.275 106 I C 1.632 177.671 176.117 -0.130 0.000 1.252 106 I CA 1.734 62.953 61.300 -0.135 0.000 1.292 106 I CB -0.123 37.712 38.000 -0.276 0.000 1.396 106 I HN 0.659 nan 8.210 nan 0.000 0.637 107 G N 2.878 111.553 108.800 -0.208 0.000 4.526 107 G HA2 -0.302 3.658 3.960 0.000 0.000 0.217 107 G HA3 -0.302 3.658 3.960 0.000 0.000 0.217 107 G C 1.078 175.929 174.900 -0.082 0.000 1.428 107 G CA 0.296 45.280 45.100 -0.193 0.000 0.928 107 G HN 0.692 nan 8.290 nan 0.000 0.639 108 L N 3.137 124.433 121.223 0.122 0.000 2.034 108 L HA -0.061 4.279 4.340 0.000 0.000 0.217 108 L C 0.167 177.142 176.870 0.176 0.000 1.077 108 L CA 3.448 58.491 54.840 0.338 0.000 0.769 108 L CB -2.028 40.149 42.059 0.196 0.000 0.890 108 L HN 0.434 nan 8.230 nan 0.000 0.435 109 P HA -0.097 nan 4.420 nan 0.000 0.250 109 P C 0.566 177.854 177.300 -0.020 0.000 1.239 109 P CA 0.917 64.023 63.100 0.009 0.000 0.756 109 P CB 0.236 31.921 31.700 -0.024 0.000 1.013 110 R N -0.247 120.229 120.500 -0.041 0.000 3.444 110 R HA 0.262 4.602 4.340 0.000 0.000 0.100 110 R C -0.008 176.210 176.300 -0.137 0.000 1.023 110 R CA -0.219 55.826 56.100 -0.091 0.000 0.802 110 R CB -0.678 29.534 30.300 -0.148 0.000 0.789 110 R HN -0.265 nan 8.270 nan 0.000 0.369 111 I N 3.598 123.967 120.570 -0.335 0.000 2.758 111 I HA -0.378 3.792 4.170 0.000 0.000 0.126 111 I C 0.974 176.922 176.117 -0.281 0.000 0.885 111 I CA 1.670 62.633 61.300 -0.561 0.000 2.785 111 I CB -1.934 35.120 38.000 -1.577 0.000 0.581 111 I HN 0.721 nan 8.210 nan 0.000 0.352 112 R N 2.622 123.055 120.500 -0.113 0.000 3.934 112 R HA -0.271 4.069 4.340 0.000 0.000 0.384 112 R C 0.870 177.206 176.300 0.060 0.000 0.241 112 R CA 2.453 58.546 56.100 -0.011 0.000 1.241 112 R CB -1.054 29.249 30.300 0.005 0.000 0.999 112 R HN 0.740 nan 8.270 nan 0.000 0.562 113 D N 1.155 121.617 120.400 0.103 0.000 2.676 113 D HA 0.021 4.661 4.640 0.000 0.000 0.239 113 D C -0.109 176.299 176.300 0.180 0.000 1.213 113 D CA -0.052 54.011 54.000 0.106 0.000 0.835 113 D CB -0.517 40.323 40.800 0.068 0.000 1.009 113 D HN 0.132 nan 8.370 nan 0.000 0.479 114 F N 1.669 121.601 119.950 -0.030 0.000 2.571 114 F HA 0.075 4.602 4.527 0.000 0.000 0.390 114 F C 1.567 177.345 175.800 -0.037 0.000 1.043 114 F CA 0.061 58.039 58.000 -0.037 0.000 1.164 114 F CB 0.629 39.604 39.000 -0.041 0.000 1.049 114 F HN -0.007 nan 8.300 nan 0.000 0.552 115 R N 1.792 122.189 120.500 -0.172 0.000 2.610 115 R HA 0.368 4.708 4.340 0.000 0.000 0.171 115 R C 0.770 176.921 176.300 -0.248 0.000 0.892 115 R CA 0.210 56.221 56.100 -0.148 0.000 1.086 115 R CB -0.158 30.080 30.300 -0.103 0.000 1.320 115 R HN 0.672 nan 8.270 nan 0.000 0.582 116 G N 0.509 109.083 108.800 -0.376 0.000 2.816 116 G HA2 0.589 4.549 3.960 0.000 0.000 0.288 116 G HA3 0.589 4.549 3.960 0.000 0.000 0.288 116 G C -1.191 173.342 174.900 -0.611 0.000 1.334 116 G CA -0.484 44.374 45.100 -0.403 0.000 0.978 116 G HN -0.070 nan 8.290 nan 0.000 0.493 117 I N 2.014 122.173 120.570 -0.685 0.000 2.382 117 I HA 0.302 4.472 4.170 0.000 0.000 0.285 117 I C -0.671 174.809 176.117 -1.062 0.000 1.007 117 I CA -0.869 59.953 61.300 -0.797 0.000 1.142 117 I CB 0.316 37.953 38.000 -0.605 0.000 1.289 117 I HN 0.584 nan 8.210 nan 0.000 0.453 118 N N 6.340 124.738 118.700 -0.503 0.000 3.923 118 N HA -0.127 4.613 4.740 0.000 0.000 0.306 118 N C -2.583 172.767 175.510 -0.267 0.000 2.133 118 N CA -0.106 52.784 53.050 -0.266 0.000 2.838 118 N CB -0.558 37.901 38.487 -0.047 0.000 0.433 118 N HN 0.398 nan 8.380 nan 0.000 0.727 119 P HA 0.176 nan 4.420 nan 0.000 0.245 119 P C 0.404 177.698 177.300 -0.010 0.000 1.740 119 P CA -0.021 63.035 63.100 -0.074 0.000 1.125 119 P CB 0.318 31.988 31.700 -0.050 0.000 1.747 120 N N 2.862 121.575 118.700 0.021 0.000 1.911 120 N HA -0.432 4.309 4.740 0.000 0.000 0.160 120 N C 1.208 176.866 175.510 0.247 0.000 0.585 120 N CA 2.719 55.867 53.050 0.164 0.000 1.293 120 N CB -1.779 36.859 38.487 0.251 0.000 1.355 120 N HN 0.480 nan 8.380 nan 0.000 0.425 121 A N 0.462 123.378 122.820 0.161 0.000 3.102 121 A HA -0.311 4.009 4.320 0.000 0.000 0.332 121 A C 1.189 178.617 177.584 -0.259 0.000 1.862 121 A CA 3.944 55.922 52.037 -0.097 0.000 0.967 121 A CB -2.720 16.093 19.000 -0.312 0.000 1.442 121 A HN 1.887 nan 8.150 nan 0.000 0.640 122 F N -0.892 118.687 119.950 -0.619 0.000 1.434 122 F HA 0.061 4.588 4.527 0.000 0.000 0.071 122 F C 0.385 176.187 175.800 0.003 0.000 0.174 122 F CA 1.880 59.719 58.000 -0.267 0.000 0.308 122 F CB -1.799 37.089 39.000 -0.186 0.000 0.713 122 F HN 2.427 nan 8.300 nan 0.000 0.666 123 D N -1.144 119.157 120.400 -0.165 0.000 10.696 123 D HA 0.341 4.981 4.640 0.000 0.000 0.353 123 D C 0.927 177.227 176.300 0.000 0.000 3.125 123 D CA 2.897 56.771 54.000 -0.210 0.000 2.612 123 D CB -1.168 39.315 40.800 -0.528 0.000 1.223 123 D HN 2.328 nan 8.370 nan 0.000 0.947 124 G N 0.795 109.596 108.800 0.001 0.000 3.718 124 G HA2 -0.323 3.637 3.960 0.000 0.000 0.224 124 G HA3 -0.323 3.637 3.960 0.000 0.000 0.224 124 G C 0.438 175.374 174.900 0.060 0.000 1.328 124 G CA 1.480 46.596 45.100 0.027 0.000 0.974 124 G HN 0.708 nan 8.290 nan 0.000 0.579 125 R N -0.406 120.147 120.500 0.089 0.000 2.846 125 R HA 0.598 4.938 4.340 0.000 0.000 0.263 125 R C 0.810 177.185 176.300 0.126 0.000 1.080 125 R CA -0.200 55.955 56.100 0.092 0.000 0.961 125 R CB 0.534 30.878 30.300 0.073 0.000 1.231 125 R HN 0.640 nan 8.270 nan 0.000 0.465 126 G N 0.238 109.101 108.800 0.105 0.000 3.440 126 G HA2 0.002 3.962 3.960 0.000 0.000 0.263 126 G HA3 0.002 3.962 3.960 0.000 0.000 0.263 126 G C 0.023 174.996 174.900 0.121 0.000 1.236 126 G CA -0.363 44.806 45.100 0.115 0.000 0.927 126 G HN 0.611 nan 8.290 nan 0.000 0.530 127 N N -0.882 117.894 118.700 0.126 0.000 2.806 127 N HA 0.111 4.851 4.740 0.000 0.000 0.315 127 N C -0.813 174.763 175.510 0.109 0.000 1.738 127 N CA -0.816 52.291 53.050 0.095 0.000 0.993 127 N CB 0.410 38.928 38.487 0.052 0.000 1.324 127 N HN 0.064 nan 8.380 nan 0.000 0.493 128 Y N 3.026 123.387 120.300 0.101 0.000 2.697 128 Y HA -0.000 4.550 4.550 0.000 0.000 0.349 128 Y C -0.057 175.905 175.900 0.102 0.000 1.120 128 Y CA -1.084 57.087 58.100 0.118 0.000 1.468 128 Y CB -0.239 38.325 38.460 0.172 0.000 1.182 128 Y HN 0.372 nan 8.280 nan 0.000 0.525 129 N N 6.343 124.506 118.700 -0.895 0.000 2.380 129 N HA 0.188 4.928 4.740 0.000 0.000 0.292 129 N C -1.378 173.676 175.510 -0.761 0.000 1.302 129 N CA 0.150 52.809 53.050 -0.652 0.000 1.007 129 N CB 0.142 38.397 38.487 -0.386 0.000 1.408 129 N HN 0.414 nan 8.380 nan 0.000 0.487 130 L N 0.927 121.923 121.223 -0.377 0.000 2.545 130 L HA 0.816 5.156 4.340 0.000 0.000 0.258 130 L C -0.004 176.874 176.870 0.013 0.000 0.942 130 L CA -0.124 54.655 54.840 -0.102 0.000 0.855 130 L CB 1.589 43.724 42.059 0.126 0.000 1.374 130 L HN 0.805 nan 8.230 nan 0.000 0.411 131 G N 3.076 111.904 108.800 0.048 0.000 2.339 131 G HA2 0.392 4.352 3.960 0.000 0.000 0.302 131 G HA3 0.392 4.352 3.960 0.000 0.000 0.302 131 G C -0.644 174.285 174.900 0.047 0.000 1.425 131 G CA -0.326 44.813 45.100 0.065 0.000 0.899 131 G HN 1.130 nan 8.290 nan 0.000 0.619 132 I N -2.230 118.361 120.570 0.035 0.000 2.778 132 I HA -0.260 3.910 4.170 0.000 0.000 0.153 132 I C 0.566 176.678 176.117 -0.010 0.000 0.890 132 I CA 1.061 62.360 61.300 -0.001 0.000 2.728 132 I CB -0.239 37.765 38.000 0.006 0.000 0.609 132 I HN 0.754 nan 8.210 nan 0.000 0.354 133 K N 1.766 122.144 120.400 -0.036 0.000 2.638 133 K HA 0.383 4.703 4.320 0.000 0.000 0.207 133 K C -0.538 176.045 176.600 -0.027 0.000 1.429 133 K CA 0.842 57.110 56.287 -0.032 0.000 0.957 133 K CB 0.554 33.019 32.500 -0.057 0.000 1.733 133 K HN 0.776 nan 8.250 nan 0.000 0.474 134 E N 0.164 120.342 120.200 -0.037 0.000 2.351 134 E HA 0.135 4.485 4.350 0.000 0.000 0.253 134 E C -1.856 174.733 176.600 -0.018 0.000 1.125 134 E CA 0.037 56.428 56.400 -0.016 0.000 0.561 134 E CB 0.326 30.016 29.700 -0.015 0.000 1.082 134 E HN 0.098 nan 8.360 nan 0.000 0.418 135 Q N 1.200 120.988 119.800 -0.020 0.000 2.403 135 Q HA 0.306 4.646 4.340 0.000 0.000 0.267 135 Q C -0.696 175.282 176.000 -0.036 0.000 0.991 135 Q CA -0.476 55.310 55.803 -0.029 0.000 0.906 135 Q CB 1.957 30.621 28.738 -0.124 0.000 1.422 135 Q HN 0.321 nan 8.270 nan 0.000 0.400 136 L N 2.546 123.763 121.223 -0.010 0.000 2.362 136 L HA 0.256 4.596 4.340 0.000 0.000 0.204 136 L C 0.197 176.780 176.870 -0.479 0.000 1.060 136 L CA 0.652 55.457 54.840 -0.059 0.000 0.827 136 L CB 0.697 42.840 42.059 0.139 0.000 1.027 136 L HN 0.812 nan 8.230 nan 0.000 0.474 137 I N 0.216 120.502 120.570 -0.473 0.000 6.631 137 I HA -0.314 3.856 4.170 0.000 0.000 0.126 137 I C -0.209 175.444 176.117 -0.775 0.000 1.826 137 I CA 0.586 61.540 61.300 -0.577 0.000 2.046 137 I CB -2.662 35.007 38.000 -0.553 0.000 3.516 137 I HN 0.215 nan 8.210 nan 0.000 0.172 138 F N -0.347 119.415 119.950 -0.314 0.000 2.764 138 F HA 0.260 4.787 4.527 0.000 0.000 0.342 138 F C -1.178 174.474 175.800 -0.246 0.000 0.873 138 F CA -0.306 57.539 58.000 -0.258 0.000 1.086 138 F CB -0.782 38.086 39.000 -0.219 0.000 0.937 138 F HN 0.051 nan 8.300 nan 0.000 0.623 139 P HA -0.210 nan 4.420 nan 0.000 0.054 139 P C -0.089 177.203 177.300 -0.014 0.000 0.727 139 P CA 1.271 64.319 63.100 -0.088 0.000 1.037 139 P CB -0.438 31.214 31.700 -0.079 0.000 1.829 140 E N 1.156 121.351 120.200 -0.009 0.000 2.794 140 E HA 0.394 4.744 4.350 0.000 0.000 0.203 140 E C 0.112 176.714 176.600 0.003 0.000 0.953 140 E CA -0.503 55.887 56.400 -0.018 0.000 1.284 140 E CB 0.325 29.984 29.700 -0.069 0.000 1.077 140 E HN 0.291 nan 8.360 nan 0.000 0.508 141 I N -0.267 120.325 120.570 0.037 0.000 3.363 141 I HA 0.162 4.332 4.170 0.000 0.000 0.320 141 I C 1.171 177.347 176.117 0.099 0.000 1.293 141 I CA -0.026 61.312 61.300 0.063 0.000 0.905 141 I CB 1.421 39.469 38.000 0.080 0.000 1.311 141 I HN 0.078 nan 8.210 nan 0.000 0.485 142 T N 0.068 114.682 114.554 0.100 0.000 2.652 142 T HA -0.177 4.173 4.350 0.000 0.000 0.267 142 T C 1.130 175.944 174.700 0.190 0.000 1.039 142 T CA 2.123 64.286 62.100 0.105 0.000 1.153 142 T CB -0.562 68.343 68.868 0.062 0.000 0.863 142 T HN 0.755 nan 8.240 nan 0.000 0.428 143 Y N 1.469 121.777 120.300 0.014 0.000 4.490 143 Y HA -0.228 4.322 4.550 0.000 0.000 0.233 143 Y C 0.638 176.543 175.900 0.008 0.000 1.101 143 Y CA 0.634 58.743 58.100 0.015 0.000 2.010 143 Y CB -1.933 36.540 38.460 0.021 0.000 1.622 143 Y HN 0.474 nan 8.280 nan 0.000 0.675 144 D N -1.588 118.800 120.400 -0.019 0.000 2.753 144 D HA 0.038 4.678 4.640 0.000 0.000 0.291 144 D C 1.857 178.118 176.300 -0.065 0.000 1.075 144 D CA 0.683 54.659 54.000 -0.039 0.000 0.946 144 D CB -0.456 40.347 40.800 0.005 0.000 1.376 144 D HN 0.348 nan 8.370 nan 0.000 0.482 145 M N 1.840 121.417 119.600 -0.039 0.000 2.460 145 M HA 0.005 4.485 4.480 0.000 0.000 0.263 145 M C 0.087 176.347 176.300 -0.066 0.000 1.071 145 M CA 0.694 55.972 55.300 -0.037 0.000 1.096 145 M CB -0.105 32.488 32.600 -0.011 0.000 1.408 145 M HN -0.335 nan 8.290 nan 0.000 0.463 146 V N 1.910 121.752 119.914 -0.120 0.000 2.686 146 V HA 0.244 4.364 4.120 0.000 0.000 0.295 146 V C -0.355 175.625 176.094 -0.189 0.000 1.055 146 V CA -0.076 62.119 62.300 -0.175 0.000 1.050 146 V CB 0.920 32.539 31.823 -0.340 0.000 0.984 146 V HN 0.436 nan 8.190 nan 0.000 0.482 147 D N 3.108 123.427 120.400 -0.134 0.000 2.881 147 D HA 0.272 4.912 4.640 0.000 0.000 0.238 147 D C -0.497 175.759 176.300 -0.073 0.000 1.368 147 D CA -0.272 53.663 54.000 -0.108 0.000 0.871 147 D CB 0.331 41.084 40.800 -0.079 0.000 1.516 147 D HN 0.384 nan 8.370 nan 0.000 0.544 148 K N -0.039 120.316 120.400 -0.074 0.000 1.956 148 K HA 0.808 5.128 4.320 0.000 0.000 0.245 148 K C -1.186 175.391 176.600 -0.037 0.000 1.015 148 K CA -0.592 55.669 56.287 -0.043 0.000 0.864 148 K CB 1.701 34.186 32.500 -0.027 0.000 1.570 148 K HN 0.121 nan 8.250 nan 0.000 0.577 149 T N 1.118 115.660 114.554 -0.021 0.000 4.009 149 T HA 0.351 4.701 4.350 0.000 0.000 0.323 149 T C -0.331 174.365 174.700 -0.007 0.000 0.760 149 T CA -0.466 61.625 62.100 -0.016 0.000 0.987 149 T CB 0.383 69.240 68.868 -0.019 0.000 1.070 149 T HN 0.514 nan 8.240 nan 0.000 0.471 150 R N 2.723 123.224 120.500 0.002 0.000 1.860 150 R HA 0.717 5.057 4.340 0.000 0.000 0.139 150 R C 1.703 178.001 176.300 -0.003 0.000 0.745 150 R CA 1.427 57.530 56.100 0.005 0.000 1.556 150 R CB -0.918 29.393 30.300 0.018 0.000 0.584 150 R HN 1.231 nan 8.270 nan 0.000 0.653 151 G N -2.158 106.640 108.800 -0.003 0.000 2.409 151 G HA2 0.129 4.089 3.960 0.000 0.000 0.421 151 G HA3 0.129 4.089 3.960 0.000 0.000 0.421 151 G C -0.882 174.015 174.900 -0.005 0.000 1.259 151 G CA -0.535 44.561 45.100 -0.008 0.000 1.011 151 G HN 0.454 nan 8.290 nan 0.000 0.497 152 M N -1.261 118.334 119.600 -0.008 0.000 7.319 152 M HA 0.014 4.494 4.480 0.000 0.000 0.192 152 M C 0.481 176.780 176.300 -0.002 0.000 0.480 152 M CA 2.503 57.798 55.300 -0.008 0.000 1.311 152 M CB -1.410 31.185 32.600 -0.009 0.000 0.421 152 M HN 1.722 nan 8.290 nan 0.000 0.219 153 D N -0.809 119.588 120.400 -0.005 0.000 3.374 153 D HA 0.902 5.542 4.640 0.000 0.000 0.259 153 D C -0.950 175.354 176.300 0.005 0.000 1.376 153 D CA -0.184 53.816 54.000 -0.000 0.000 1.030 153 D CB 0.562 41.351 40.800 -0.020 0.000 1.281 153 D HN 0.561 nan 8.370 nan 0.000 0.637 154 I N -1.411 119.158 120.570 -0.001 0.000 2.894 154 I HA 0.394 4.564 4.170 0.000 0.000 0.302 154 I C 0.301 176.406 176.117 -0.020 0.000 1.188 154 I CA -0.369 60.936 61.300 0.010 0.000 1.014 154 I CB 2.602 40.628 38.000 0.045 0.000 1.242 154 I HN 0.418 nan 8.210 nan 0.000 0.430 155 T N 2.986 117.533 114.554 -0.011 0.000 3.238 155 T HA 0.325 4.675 4.350 0.000 0.000 0.242 155 T C 0.488 175.193 174.700 0.009 0.000 0.980 155 T CA -0.055 62.029 62.100 -0.026 0.000 1.235 155 T CB 0.207 69.059 68.868 -0.026 0.000 1.069 155 T HN 0.533 nan 8.240 nan 0.000 0.407 156 I N 3.928 124.508 120.570 0.017 0.000 6.313 156 I HA -0.175 3.995 4.170 0.000 0.000 0.126 156 I C -0.512 175.632 176.117 0.044 0.000 1.413 156 I CA 0.041 61.358 61.300 0.028 0.000 2.511 156 I CB -0.833 37.191 38.000 0.040 0.000 2.664 156 I HN 0.009 nan 8.210 nan 0.000 0.292 157 V N 7.669 127.605 119.914 0.038 0.000 3.295 157 V HA 0.616 4.736 4.120 0.000 0.000 0.308 157 V C 1.235 177.363 176.094 0.058 0.000 1.068 157 V CA 0.475 62.805 62.300 0.051 0.000 1.062 157 V CB 1.431 33.277 31.823 0.038 0.000 1.162 157 V HN 0.831 nan 8.190 nan 0.000 0.456 158 T N -3.736 110.858 114.554 0.066 0.000 3.488 158 T HA 0.141 4.491 4.350 0.000 0.000 0.312 158 T C 0.164 174.901 174.700 0.062 0.000 0.931 158 T CA 0.422 62.567 62.100 0.074 0.000 0.982 158 T CB -0.170 68.753 68.868 0.092 0.000 1.198 158 T HN 0.785 nan 8.240 nan 0.000 0.545 159 T N 1.721 116.304 114.554 0.048 0.000 3.501 159 T HA -0.054 4.296 4.350 0.000 0.000 0.411 159 T C 0.194 174.912 174.700 0.030 0.000 0.766 159 T CA 0.653 62.772 62.100 0.032 0.000 2.129 159 T CB -1.894 66.986 68.868 0.019 0.000 1.711 159 T HN 1.281 nan 8.240 nan 0.000 0.712 160 A N 1.235 124.083 122.820 0.047 0.000 3.216 160 A HA 0.553 4.873 4.320 0.000 0.000 0.321 160 A C 1.134 178.759 177.584 0.069 0.000 1.042 160 A CA -0.094 51.975 52.037 0.054 0.000 0.838 160 A CB 0.638 19.676 19.000 0.064 0.000 1.136 160 A HN 0.470 nan 8.150 nan 0.000 0.483 161 K N 0.584 121.020 120.400 0.059 0.000 1.969 161 K HA -0.098 4.222 4.320 0.000 0.000 0.216 161 K C 1.132 177.775 176.600 0.072 0.000 1.048 161 K CA 1.894 58.218 56.287 0.062 0.000 0.948 161 K CB -0.270 32.262 32.500 0.053 0.000 0.726 161 K HN 0.510 nan 8.250 nan 0.000 0.442 162 T N 1.791 116.390 114.554 0.074 0.000 2.908 162 T HA -0.060 4.290 4.350 0.000 0.000 0.301 162 T C 0.986 175.746 174.700 0.099 0.000 1.019 162 T CA 0.145 62.290 62.100 0.076 0.000 1.152 162 T CB 0.474 69.386 68.868 0.073 0.000 0.966 162 T HN 0.464 nan 8.240 nan 0.000 0.540 163 D N 3.995 124.468 120.400 0.122 0.000 2.170 163 D HA -0.239 4.401 4.640 0.000 0.000 0.193 163 D C 0.801 177.201 176.300 0.166 0.000 1.004 163 D CA 1.540 55.675 54.000 0.225 0.000 0.860 163 D CB -0.302 40.669 40.800 0.284 0.000 0.931 163 D HN 0.926 nan 8.370 nan 0.000 0.448 164 E N 0.534 120.791 120.200 0.094 0.000 2.346 164 E HA 0.212 4.562 4.350 0.000 0.000 0.317 164 E C 0.598 177.225 176.600 0.045 0.000 1.404 164 E CA -0.069 56.356 56.400 0.040 0.000 1.534 164 E CB 0.191 29.901 29.700 0.016 0.000 1.309 164 E HN 0.557 nan 8.360 nan 0.000 0.499 165 E N 0.303 120.531 120.200 0.046 0.000 1.474 165 E HA -0.076 4.274 4.350 0.000 0.000 0.228 165 E C 1.387 178.017 176.600 0.051 0.000 1.061 165 E CA 0.692 57.118 56.400 0.042 0.000 1.329 165 E CB -1.206 28.529 29.700 0.059 0.000 4.423 165 E HN 0.250 nan 8.360 nan 0.000 0.784 166 A N 1.088 123.964 122.820 0.094 0.000 1.892 166 A HA -0.068 4.252 4.320 0.000 0.000 0.218 166 A C 1.480 179.131 177.584 0.111 0.000 1.188 166 A CA 1.849 53.969 52.037 0.139 0.000 0.631 166 A CB -0.146 18.985 19.000 0.219 0.000 0.822 166 A HN 0.077 nan 8.150 nan 0.000 0.447 167 R N -2.612 117.915 120.500 0.045 0.000 2.734 167 R HA 0.600 4.940 4.340 0.000 0.000 0.268 167 R C -0.063 176.117 176.300 -0.199 0.000 1.785 167 R CA 0.703 56.718 56.100 -0.140 0.000 1.461 167 R CB 1.115 31.194 30.300 -0.368 0.000 1.308 167 R HN 0.367 nan 8.270 nan 0.000 0.586 168 A N 1.776 124.519 122.820 -0.128 0.000 1.791 168 A HA 0.144 4.464 4.320 0.000 0.000 0.177 168 A C 0.886 178.406 177.584 -0.106 0.000 1.851 168 A CA -0.192 51.782 52.037 -0.106 0.000 1.130 168 A CB -0.392 18.583 19.000 -0.042 0.000 0.958 168 A HN 0.352 nan 8.150 nan 0.000 0.637 169 L N 0.509 121.690 121.223 -0.070 0.000 2.083 169 L HA 0.049 4.389 4.340 0.000 0.000 0.209 169 L C 0.347 177.159 176.870 -0.096 0.000 1.083 169 L CA 1.661 56.465 54.840 -0.060 0.000 0.752 169 L CB -1.068 40.972 42.059 -0.032 0.000 0.899 169 L HN 0.352 nan 8.230 nan 0.000 0.433 170 L N 0.927 122.074 121.223 -0.126 0.000 2.436 170 L HA 0.050 4.390 4.340 0.000 0.000 0.244 170 L C 1.169 177.793 176.870 -0.409 0.000 1.396 170 L CA 0.677 55.388 54.840 -0.215 0.000 1.217 170 L CB -0.282 41.682 42.059 -0.159 0.000 1.420 170 L HN 0.371 nan 8.230 nan 0.000 0.434 171 Q N -1.466 118.131 119.800 -0.339 0.000 2.172 171 Q HA 0.023 4.363 4.340 0.000 0.000 0.159 171 Q C 1.326 177.204 176.000 -0.203 0.000 0.653 171 Q CA 0.332 55.920 55.803 -0.358 0.000 0.896 171 Q CB 0.054 28.648 28.738 -0.241 0.000 1.149 171 Q HN 0.363 nan 8.270 nan 0.000 0.333 172 S N 0.711 116.336 115.700 -0.125 0.000 2.605 172 S HA 0.175 4.645 4.470 0.000 0.000 0.217 172 S C 0.572 175.147 174.600 -0.042 0.000 0.958 172 S CA -0.191 57.971 58.200 -0.064 0.000 0.919 172 S CB 0.113 63.286 63.200 -0.043 0.000 0.780 172 S HN 0.206 nan 8.310 nan 0.000 0.507 173 M N 2.178 121.736 119.600 -0.070 0.000 2.146 173 M HA 0.424 4.904 4.480 0.000 0.000 0.352 173 M C 0.921 177.215 176.300 -0.009 0.000 1.343 173 M CA 0.797 56.086 55.300 -0.020 0.000 1.115 173 M CB -0.712 31.861 32.600 -0.045 0.000 1.657 173 M HN 0.417 nan 8.290 nan 0.000 0.471 174 G N 5.167 113.991 108.800 0.040 0.000 2.582 174 G HA2 -0.276 3.684 3.960 0.000 0.000 0.300 174 G HA3 -0.276 3.684 3.960 0.000 0.000 0.300 174 G C 0.121 175.045 174.900 0.040 0.000 1.300 174 G CA 0.421 45.552 45.100 0.052 0.000 0.959 174 G HN 0.758 nan 8.290 nan 0.000 0.548 175 L N -0.747 120.511 121.223 0.059 0.000 2.753 175 L HA 0.210 4.550 4.340 0.000 0.000 0.238 175 L C -1.804 175.126 176.870 0.100 0.000 1.028 175 L CA -0.191 54.685 54.840 0.061 0.000 0.966 175 L CB -0.013 42.074 42.059 0.046 0.000 1.681 175 L HN 0.303 nan 8.230 nan 0.000 0.511 176 P HA 0.145 nan 4.420 nan 0.000 0.264 176 P C -1.101 176.329 177.300 0.215 0.000 1.236 176 P CA 1.045 64.213 63.100 0.114 0.000 0.811 176 P CB -0.046 31.711 31.700 0.095 0.000 0.840 177 F N 0.652 120.578 119.950 -0.040 0.000 2.770 177 F HA 0.260 4.787 4.527 0.000 0.000 0.313 177 F C -0.398 175.353 175.800 -0.080 0.000 1.154 177 F CA -1.221 56.745 58.000 -0.056 0.000 0.923 177 F CB 1.412 40.390 39.000 -0.036 0.000 1.301 177 F HN -0.083 nan 8.300 nan 0.000 0.449 178 R N 4.338 124.410 120.500 -0.713 0.000 2.586 178 R HA 0.056 4.396 4.340 0.000 0.000 0.346 178 R C -0.461 175.817 176.300 -0.036 0.000 1.044 178 R CA 0.225 56.095 56.100 -0.383 0.000 1.004 178 R CB -0.190 29.806 30.300 -0.508 0.000 0.968 178 R HN 0.667 nan 8.270 nan 0.000 0.438 179 K N 0.000 120.387 120.400 -0.022 0.000 2.780 179 K HA 0.000 4.320 4.320 0.000 0.000 0.191 179 K CA 0.000 56.300 56.287 0.022 0.000 0.838 179 K CB 0.000 32.509 32.500 0.015 0.000 1.064 179 K HN 0.000 nan 8.250 nan 0.000 0.543