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 3br6_1_B DATA FIRST_RESID 3 DATA SEQUENCE LKDKILGVAK ELFIXNGYNA TTTGEIVKLS ESSKGNLYXX FKTKENLFLE DATA SEQUENCE ILNIEESKWQ EQWKSEQIKA KTNREKFYLY NELSLTTEYY YPLQNAIIEF DATA SEQUENCE YTEYYXTNSI NEKMNKLQNK YIDAYHVIFK EGNLNGEWSI NDVNAVSKIA DATA SEQUENCE ANAVNGIVTF THEQNINERI KLMNKFSQIF LNGLS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.887 176.870 0.029 0.000 1.165 3 L CA 0.000 54.851 54.840 0.019 0.000 0.813 3 L CB 0.000 42.065 42.059 0.011 0.000 0.961 4 K N 1.225 121.643 120.400 0.029 0.000 2.569 4 K HA 0.426 4.746 4.320 -0.000 0.000 0.193 4 K C 1.390 178.052 176.600 0.104 0.000 1.026 4 K CA 1.860 58.175 56.287 0.047 0.000 1.093 4 K CB -1.831 30.669 32.500 -0.001 0.000 0.849 4 K HN 1.420 nan 8.250 nan 0.000 0.509 5 D N 0.413 120.867 120.400 0.090 0.000 2.269 5 D HA -0.029 4.611 4.640 -0.000 0.000 0.208 5 D C 2.343 178.697 176.300 0.089 0.000 0.963 5 D CA 1.494 55.556 54.000 0.105 0.000 0.864 5 D CB -0.620 40.224 40.800 0.074 0.000 0.936 5 D HN 0.630 nan 8.370 nan 0.000 0.505 6 K N 0.091 120.533 120.400 0.071 0.000 2.063 6 K HA 0.153 4.473 4.320 -0.000 0.000 0.208 6 K C 2.679 179.315 176.600 0.061 0.000 1.048 6 K CA 1.978 58.298 56.287 0.055 0.000 0.928 6 K CB -1.766 30.759 32.500 0.042 0.000 0.713 6 K HN 1.180 nan 8.250 nan 0.000 0.442 7 I N 0.625 121.248 120.570 0.087 0.000 2.248 7 I HA -0.096 4.074 4.170 -0.000 0.000 0.248 7 I C 2.669 178.827 176.117 0.068 0.000 1.107 7 I CA 2.230 63.585 61.300 0.091 0.000 1.373 7 I CB -1.153 36.945 38.000 0.163 0.000 1.055 7 I HN 0.372 nan 8.210 nan 0.000 0.418 8 L N 1.449 122.717 121.223 0.074 0.000 2.079 8 L HA -0.046 4.294 4.340 -0.000 0.000 0.210 8 L C 2.921 179.811 176.870 0.034 0.000 1.081 8 L CA 2.157 57.019 54.840 0.036 0.000 0.752 8 L CB -1.346 40.728 42.059 0.025 0.000 0.896 8 L HN 0.485 nan 8.230 nan 0.000 0.433 9 G N -0.683 108.137 108.800 0.034 0.000 2.446 9 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.217 9 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.217 9 G C 1.674 176.579 174.900 0.008 0.000 1.168 9 G CA 1.381 46.497 45.100 0.028 0.000 0.771 9 G HN 0.425 nan 8.290 nan 0.000 0.551 10 V N 1.032 120.942 119.914 -0.007 0.000 2.407 10 V HA 0.169 4.289 4.120 -0.000 0.000 0.248 10 V C 3.045 179.086 176.094 -0.089 0.000 1.055 10 V CA 2.969 65.244 62.300 -0.041 0.000 1.049 10 V CB -0.978 30.819 31.823 -0.042 0.000 0.662 10 V HN 0.523 nan 8.190 nan 0.000 0.455 11 A N 0.405 123.174 122.820 -0.085 0.000 1.835 11 A HA -0.089 4.231 4.320 -0.000 0.000 0.215 11 A C 2.608 180.177 177.584 -0.024 0.000 1.199 11 A CA 3.590 55.524 52.037 -0.171 0.000 0.615 11 A CB -1.104 17.887 19.000 -0.015 0.000 0.838 11 A HN 0.918 nan 8.150 nan 0.000 0.444 12 K N -1.145 119.332 120.400 0.127 0.000 2.059 12 K HA -0.213 4.107 4.320 -0.000 0.000 0.212 12 K C 2.180 178.843 176.600 0.105 0.000 1.050 12 K CA 3.181 59.570 56.287 0.170 0.000 0.927 12 K CB -1.900 30.659 32.500 0.097 0.000 0.714 12 K HN 0.899 nan 8.250 nan 0.000 0.447 13 E N 0.657 120.876 120.200 0.032 0.000 2.021 13 E HA -0.099 4.251 4.350 -0.000 0.000 0.200 13 E C 2.225 178.816 176.600 -0.015 0.000 1.015 13 E CA 1.625 58.027 56.400 0.003 0.000 0.824 13 E CB -0.754 28.936 29.700 -0.016 0.000 0.762 13 E HN 0.385 nan 8.360 nan 0.000 0.454 14 L N -0.366 120.804 121.223 -0.088 0.000 2.017 14 L HA -0.004 4.335 4.340 -0.000 0.000 0.208 14 L C 2.632 179.446 176.870 -0.094 0.000 1.073 14 L CA 1.790 56.542 54.840 -0.147 0.000 0.745 14 L CB -1.042 40.849 42.059 -0.278 0.000 0.894 14 L HN 0.495 nan 8.230 nan 0.000 0.432 15 F N -0.707 119.246 119.950 0.006 0.000 2.091 15 F HA -0.204 4.323 4.527 -0.000 0.000 0.299 15 F C 1.829 177.636 175.800 0.011 0.000 1.103 15 F CA 0.887 58.904 58.000 0.028 0.000 1.228 15 F CB -0.511 38.560 39.000 0.119 0.000 0.984 15 F HN 0.058 nan 8.300 nan 0.000 0.477 19 G N 0.984 109.837 108.800 0.090 0.000 2.541 19 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.686 19 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.686 19 G C -0.354 174.679 174.900 0.222 0.000 1.286 19 G CA -0.015 45.164 45.100 0.132 0.000 0.894 19 G HN 0.128 nan 8.290 nan 0.000 0.575 20 Y N 0.811 121.133 120.300 0.035 0.000 2.184 20 Y HA -0.050 4.500 4.550 -0.000 0.000 0.290 20 Y C 2.693 178.612 175.900 0.032 0.000 1.129 20 Y CA 2.699 60.787 58.100 -0.019 0.000 1.144 20 Y CB -0.322 37.947 38.460 -0.318 0.000 0.995 20 Y HN 0.640 nan 8.280 nan 0.000 0.513 21 N N -0.082 118.651 118.700 0.056 0.000 2.080 21 N HA -0.178 4.562 4.740 -0.000 0.000 0.189 21 N C 2.029 177.501 175.510 -0.063 0.000 1.036 21 N CA 1.081 54.117 53.050 -0.023 0.000 0.846 21 N CB -0.410 38.109 38.487 0.054 0.000 1.015 21 N HN 0.406 nan 8.380 nan 0.000 0.423 22 A N 0.964 123.770 122.820 -0.024 0.000 1.908 22 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 22 A C 1.462 178.998 177.584 -0.079 0.000 1.181 22 A CA 1.592 53.607 52.037 -0.037 0.000 0.627 22 A CB -1.168 17.822 19.000 -0.016 0.000 0.818 22 A HN 0.494 nan 8.150 nan 0.000 0.445 23 T N -2.723 111.764 114.554 -0.112 0.000 2.913 23 T HA 0.487 4.837 4.350 -0.000 0.000 0.297 23 T C -0.194 174.379 174.700 -0.212 0.000 1.029 23 T CA 0.390 62.367 62.100 -0.205 0.000 1.104 23 T CB 1.329 69.961 68.868 -0.394 0.000 0.964 23 T HN 0.433 nan 8.240 nan 0.000 0.532 24 T N 0.435 114.873 114.554 -0.193 0.000 2.840 24 T HA 0.368 4.718 4.350 -0.000 0.000 0.317 24 T C 1.315 175.951 174.700 -0.107 0.000 1.401 24 T CA -0.216 61.799 62.100 -0.142 0.000 1.028 24 T CB 1.181 69.990 68.868 -0.098 0.000 1.317 24 T HN 0.695 nan 8.240 nan 0.000 0.495 25 T N 1.886 116.403 114.554 -0.063 0.000 2.778 25 T HA -0.030 4.320 4.350 -0.000 0.000 0.269 25 T C 1.982 176.668 174.700 -0.023 0.000 1.050 25 T CA 1.963 64.050 62.100 -0.022 0.000 1.137 25 T CB -0.740 68.136 68.868 0.013 0.000 0.860 25 T HN 0.781 nan 8.240 nan 0.000 0.468 26 G N 1.414 110.195 108.800 -0.032 0.000 2.484 26 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.215 26 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.215 26 G C 1.392 176.268 174.900 -0.040 0.000 1.219 26 G CA 0.717 45.800 45.100 -0.028 0.000 0.791 26 G HN 0.510 nan 8.290 nan 0.000 0.550 27 E N 0.232 120.397 120.200 -0.059 0.000 2.114 27 E HA -0.232 4.118 4.350 -0.000 0.000 0.199 27 E C 2.817 179.371 176.600 -0.077 0.000 1.008 27 E CA 1.490 57.846 56.400 -0.072 0.000 0.810 27 E CB -0.476 29.165 29.700 -0.098 0.000 0.739 27 E HN 0.464 nan 8.360 nan 0.000 0.456 28 I N 0.771 121.287 120.570 -0.090 0.000 2.361 28 I HA -0.107 4.063 4.170 -0.000 0.000 0.251 28 I C 2.531 178.630 176.117 -0.031 0.000 1.133 28 I CA 2.121 63.372 61.300 -0.082 0.000 1.413 28 I CB -1.677 36.275 38.000 -0.081 0.000 1.073 28 I HN 0.163 nan 8.210 nan 0.000 0.424 29 V N -0.050 119.854 119.914 -0.017 0.000 2.521 29 V HA 0.144 4.264 4.120 -0.000 0.000 0.239 29 V C 2.707 178.797 176.094 -0.007 0.000 1.053 29 V CA 2.276 64.577 62.300 0.001 0.000 1.073 29 V CB -1.240 30.588 31.823 0.009 0.000 0.746 29 V HN 0.616 nan 8.190 nan 0.000 0.476 30 K N 0.371 120.762 120.400 -0.014 0.000 2.026 30 K HA 0.305 4.625 4.320 -0.000 0.000 0.208 30 K C 1.711 178.301 176.600 -0.017 0.000 1.048 30 K CA 1.939 58.218 56.287 -0.014 0.000 0.929 30 K CB -1.777 30.713 32.500 -0.017 0.000 0.713 30 K HN 1.624 nan 8.250 nan 0.000 0.439 31 L N 1.247 122.455 121.223 -0.025 0.000 2.533 31 L HA 0.667 5.007 4.340 -0.000 0.000 0.239 31 L C 1.242 178.098 176.870 -0.023 0.000 1.376 31 L CA 0.956 55.779 54.840 -0.027 0.000 1.240 31 L CB -1.250 40.785 42.059 -0.040 0.000 1.487 31 L HN 0.769 nan 8.230 nan 0.000 0.419 32 S N -1.128 114.565 115.700 -0.013 0.000 1.409 32 S HA 0.035 4.505 4.470 -0.000 0.000 0.128 32 S C 0.149 174.750 174.600 0.003 0.000 0.536 32 S CA 0.815 59.013 58.200 -0.004 0.000 1.628 32 S CB -0.451 62.748 63.200 -0.002 0.000 0.870 32 S HN 1.242 nan 8.310 nan 0.000 0.292 33 E N 0.898 121.098 120.200 0.001 0.000 3.117 33 E HA 0.168 4.518 4.350 -0.000 0.000 0.156 33 E C -0.519 176.086 176.600 0.008 0.000 1.699 33 E CA 1.366 57.768 56.400 0.003 0.000 0.728 33 E CB -1.718 27.983 29.700 0.002 0.000 1.091 33 E HN 1.087 nan 8.360 nan 0.000 0.369 34 S N -0.069 115.637 115.700 0.010 0.000 2.542 34 S HA 0.813 5.283 4.470 -0.000 0.000 0.276 34 S C 0.289 174.896 174.600 0.012 0.000 1.148 34 S CA -0.372 57.837 58.200 0.014 0.000 0.886 34 S CB 1.143 64.358 63.200 0.024 0.000 1.109 34 S HN 0.905 nan 8.310 nan 0.000 0.458 35 S N 0.827 116.532 115.700 0.008 0.000 2.566 35 S HA 0.542 5.012 4.470 -0.000 0.000 0.280 35 S C 1.561 176.166 174.600 0.010 0.000 1.343 35 S CA 0.679 58.881 58.200 0.004 0.000 1.036 35 S CB -0.232 62.966 63.200 -0.003 0.000 0.866 35 S HN 1.896 nan 8.310 nan 0.000 0.526 36 K N 1.738 122.142 120.400 0.006 0.000 2.032 36 K HA 0.012 4.332 4.320 -0.000 0.000 0.209 36 K C 2.406 179.016 176.600 0.016 0.000 1.048 36 K CA 2.179 58.474 56.287 0.013 0.000 0.927 36 K CB -1.569 30.934 32.500 0.004 0.000 0.712 36 K HN 1.077 nan 8.250 nan 0.000 0.441 37 G N 0.539 109.334 108.800 -0.008 0.000 2.402 37 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.216 37 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.216 37 G C 1.907 176.810 174.900 0.005 0.000 1.162 37 G CA 1.657 46.741 45.100 -0.027 0.000 0.777 37 G HN 0.829 nan 8.290 nan 0.000 0.539 38 N N 0.189 118.889 118.700 0.001 0.000 2.133 38 N HA 0.075 4.815 4.740 -0.000 0.000 0.193 38 N C 1.844 177.340 175.510 -0.023 0.000 1.012 38 N CA 1.893 54.939 53.050 -0.006 0.000 0.871 38 N CB -0.945 37.539 38.487 -0.005 0.000 1.011 38 N HN 0.965 nan 8.380 nan 0.000 0.435 39 L N -0.636 120.593 121.223 0.009 0.000 2.376 39 L HA 0.678 5.017 4.340 -0.000 0.000 0.250 39 L C 0.093 176.979 176.870 0.025 0.000 1.335 39 L CA 0.057 54.893 54.840 -0.007 0.000 1.214 39 L CB -2.165 39.963 42.059 0.116 0.000 1.395 39 L HN 0.757 nan 8.230 nan 0.000 0.424 44 K N 1.106 121.382 120.400 -0.206 0.000 1.992 44 K HA 0.264 4.584 4.320 -0.000 0.000 0.210 44 K C 1.066 177.722 176.600 0.094 0.000 1.036 44 K CA 1.706 57.815 56.287 -0.296 0.000 0.946 44 K CB -1.055 31.214 32.500 -0.384 0.000 0.742 44 K HN 0.987 nan 8.250 nan 0.000 0.442 45 T N -1.633 112.991 114.554 0.117 0.000 2.754 45 T HA 0.203 4.553 4.350 -0.000 0.000 0.286 45 T C 1.172 175.984 174.700 0.188 0.000 0.997 45 T CA 0.297 62.494 62.100 0.161 0.000 0.982 45 T CB 1.235 70.196 68.868 0.155 0.000 1.027 45 T HN 0.414 nan 8.240 nan 0.000 0.529 46 K N 0.427 120.934 120.400 0.178 0.000 2.057 46 K HA -0.140 4.180 4.320 -0.000 0.000 0.206 46 K C 2.225 178.950 176.600 0.208 0.000 1.050 46 K CA 1.633 58.027 56.287 0.179 0.000 0.935 46 K CB -0.223 32.343 32.500 0.109 0.000 0.715 46 K HN 0.876 nan 8.250 nan 0.000 0.439 47 E N -0.299 120.046 120.200 0.241 0.000 2.409 47 E HA -0.179 4.171 4.350 -0.000 0.000 0.198 47 E C 1.503 178.192 176.600 0.149 0.000 1.024 47 E CA 0.903 57.436 56.400 0.222 0.000 0.861 47 E CB -0.259 29.718 29.700 0.462 0.000 0.788 47 E HN 0.398 nan 8.360 nan 0.000 0.521 48 N N 0.205 118.987 118.700 0.136 0.000 2.368 48 N HA -0.073 4.667 4.740 -0.000 0.000 0.176 48 N C 1.908 177.418 175.510 -0.001 0.000 1.021 48 N CA 0.220 53.324 53.050 0.089 0.000 0.888 48 N CB 0.144 38.702 38.487 0.118 0.000 0.995 48 N HN 0.176 nan 8.380 nan 0.000 0.437 49 L N 0.690 121.905 121.223 -0.014 0.000 2.007 49 L HA 0.004 4.343 4.340 -0.000 0.000 0.205 49 L C 1.966 178.714 176.870 -0.204 0.000 1.073 49 L CA 1.564 56.224 54.840 -0.298 0.000 0.744 49 L CB -1.302 40.679 42.059 -0.131 0.000 0.898 49 L HN 0.124 nan 8.230 nan 0.000 0.435 50 F N -0.398 119.422 119.950 -0.218 0.000 2.091 50 F HA -0.285 4.242 4.527 -0.000 0.000 0.299 50 F C 2.176 177.731 175.800 -0.408 0.000 1.103 50 F CA 1.923 59.675 58.000 -0.412 0.000 1.228 50 F CB -0.252 38.368 39.000 -0.634 0.000 0.984 50 F HN 0.204 nan 8.300 nan 0.000 0.477 51 L N 0.827 121.823 121.223 -0.379 0.000 2.131 51 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 51 L C 2.206 178.892 176.870 -0.306 0.000 1.092 51 L CA 1.896 56.519 54.840 -0.363 0.000 0.759 51 L CB -0.900 41.102 42.059 -0.095 0.000 0.903 51 L HN 0.243 nan 8.230 nan 0.000 0.435 52 E N -0.305 119.736 120.200 -0.265 0.000 2.072 52 E HA -0.178 4.172 4.350 -0.000 0.000 0.191 52 E C 2.197 178.651 176.600 -0.244 0.000 0.985 52 E CA 1.356 57.622 56.400 -0.223 0.000 0.801 52 E CB -0.228 29.320 29.700 -0.253 0.000 0.750 52 E HN 0.525 nan 8.360 nan 0.000 0.452 53 I N 0.442 120.824 120.570 -0.314 0.000 2.264 53 I HA -0.278 3.891 4.170 -0.000 0.000 0.248 53 I C 2.090 178.045 176.117 -0.269 0.000 1.111 53 I CA 0.883 62.029 61.300 -0.257 0.000 1.382 53 I CB -0.283 37.582 38.000 -0.225 0.000 1.060 53 I HN 0.214 nan 8.210 nan 0.000 0.418 54 L N 0.316 121.287 121.223 -0.420 0.000 2.127 54 L HA -0.236 4.104 4.340 -0.000 0.000 0.211 54 L C 2.051 178.843 176.870 -0.131 0.000 1.089 54 L CA 1.484 56.140 54.840 -0.306 0.000 0.757 54 L CB -0.803 41.011 42.059 -0.408 0.000 0.899 54 L HN 0.329 nan 8.230 nan 0.000 0.434 55 N N 0.419 119.034 118.700 -0.141 0.000 2.171 55 N HA -0.135 4.605 4.740 -0.000 0.000 0.184 55 N C 1.871 177.340 175.510 -0.069 0.000 1.021 55 N CA 1.249 54.244 53.050 -0.091 0.000 0.854 55 N CB -0.242 38.196 38.487 -0.082 0.000 0.994 55 N HN 0.455 nan 8.380 nan 0.000 0.426 56 I N -0.983 119.546 120.570 -0.070 0.000 2.361 56 I HA -0.089 4.081 4.170 -0.000 0.000 0.251 56 I C 1.240 177.338 176.117 -0.032 0.000 1.133 56 I CA 1.556 62.827 61.300 -0.048 0.000 1.413 56 I CB -0.056 37.923 38.000 -0.035 0.000 1.073 56 I HN -0.024 nan 8.210 nan 0.000 0.424 57 E N 1.157 121.359 120.200 0.004 0.000 2.170 57 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 57 E C 1.996 178.667 176.600 0.118 0.000 0.981 57 E CA 0.993 57.451 56.400 0.096 0.000 0.830 57 E CB -0.121 29.654 29.700 0.124 0.000 0.775 57 E HN 0.590 nan 8.360 nan 0.000 0.470 58 E N 1.305 121.530 120.200 0.041 0.000 2.077 58 E HA -0.090 4.260 4.350 -0.000 0.000 0.193 58 E C 1.999 178.578 176.600 -0.035 0.000 0.989 58 E CA 1.393 57.741 56.400 -0.087 0.000 0.800 58 E CB -0.152 29.426 29.700 -0.205 0.000 0.746 58 E HN -0.051 nan 8.360 nan 0.000 0.452 59 S N 0.046 115.713 115.700 -0.055 0.000 2.355 59 S HA -0.073 4.397 4.470 -0.000 0.000 0.222 59 S C 1.778 176.309 174.600 -0.115 0.000 1.031 59 S CA 1.167 59.322 58.200 -0.074 0.000 0.993 59 S CB -0.199 62.958 63.200 -0.072 0.000 0.859 59 S HN 0.238 nan 8.310 nan 0.000 0.453 60 K N 0.609 120.900 120.400 -0.183 0.000 2.044 60 K HA -0.175 4.145 4.320 -0.000 0.000 0.210 60 K C 1.965 178.336 176.600 -0.381 0.000 1.049 60 K CA 1.653 57.671 56.287 -0.447 0.000 0.927 60 K CB -0.297 31.688 32.500 -0.859 0.000 0.713 60 K HN 0.583 nan 8.250 nan 0.000 0.443 61 W N 1.691 122.819 121.300 -0.286 0.000 2.335 61 W HA -0.302 4.358 4.660 -0.000 0.000 0.311 61 W C 1.837 178.396 176.519 0.066 0.000 1.213 61 W CA 1.457 58.811 57.345 0.014 0.000 1.274 61 W CB -0.097 29.423 29.460 0.099 0.000 1.148 61 W HN 0.158 nan 8.180 nan 0.000 0.498 62 Q N 0.795 120.454 119.800 -0.235 0.000 2.291 62 Q HA -0.199 4.141 4.340 -0.000 0.000 0.205 62 Q C 2.039 177.928 176.000 -0.185 0.000 0.970 62 Q CA 1.824 57.441 55.803 -0.311 0.000 0.876 62 Q CB -0.412 28.249 28.738 -0.129 0.000 0.935 62 Q HN 0.446 nan 8.270 nan 0.000 0.455 63 E N -1.124 118.982 120.200 -0.156 0.000 2.400 63 E HA -0.074 4.276 4.350 -0.000 0.000 0.195 63 E C 1.546 178.075 176.600 -0.117 0.000 1.012 63 E CA -0.003 56.321 56.400 -0.126 0.000 0.875 63 E CB 0.215 29.850 29.700 -0.109 0.000 0.859 63 E HN 0.415 nan 8.360 nan 0.000 0.498 64 Q N 0.128 119.868 119.800 -0.100 0.000 2.123 64 Q HA -0.142 4.198 4.340 -0.000 0.000 0.199 64 Q C 1.831 177.795 176.000 -0.061 0.000 0.966 64 Q CA 0.954 56.754 55.803 -0.006 0.000 0.845 64 Q CB -0.157 28.702 28.738 0.201 0.000 0.907 64 Q HN 0.496 nan 8.270 nan 0.000 0.439 65 W N 1.456 122.482 121.300 -0.456 0.000 2.402 65 W HA -0.196 4.464 4.660 -0.000 0.000 0.286 65 W C 1.864 178.243 176.519 -0.233 0.000 1.221 65 W CA 1.946 59.005 57.345 -0.477 0.000 1.257 65 W CB 0.117 29.087 29.460 -0.817 0.000 1.120 65 W HN 0.089 nan 8.180 nan 0.000 0.551 66 K N 0.811 120.970 120.400 -0.403 0.000 2.057 66 K HA -0.134 4.186 4.320 -0.000 0.000 0.206 66 K C 1.785 178.180 176.600 -0.343 0.000 1.050 66 K CA 2.019 58.055 56.287 -0.418 0.000 0.935 66 K CB -1.350 31.019 32.500 -0.219 0.000 0.715 66 K HN 0.268 nan 8.250 nan 0.000 0.439 67 S N 0.568 116.133 115.700 -0.226 0.000 2.481 67 S HA -0.034 4.436 4.470 -0.000 0.000 0.231 67 S C 1.466 175.973 174.600 -0.154 0.000 0.996 67 S CA 1.074 59.183 58.200 -0.151 0.000 0.942 67 S CB 0.097 63.251 63.200 -0.077 0.000 0.768 67 S HN 0.711 nan 8.310 nan 0.000 0.520 68 E N 0.498 120.568 120.200 -0.217 0.000 2.490 68 E HA 0.003 4.353 4.350 -0.000 0.000 0.209 68 E C 1.827 178.254 176.600 -0.288 0.000 0.971 68 E CA -0.002 56.304 56.400 -0.157 0.000 0.988 68 E CB 0.190 29.887 29.700 -0.005 0.000 1.029 68 E HN 0.649 nan 8.360 nan 0.000 0.496 69 Q N 1.125 120.552 119.800 -0.622 0.000 2.432 69 Q HA -0.036 4.304 4.340 -0.000 0.000 0.205 69 Q C 2.093 177.870 176.000 -0.373 0.000 0.945 69 Q CA 0.654 55.974 55.803 -0.805 0.000 0.924 69 Q CB -0.676 27.105 28.738 -1.596 0.000 1.016 69 Q HN 0.389 nan 8.270 nan 0.000 0.503 70 I N -1.396 119.012 120.570 -0.269 0.000 2.567 70 I HA -0.163 4.007 4.170 -0.000 0.000 0.257 70 I C 1.578 177.639 176.117 -0.093 0.000 1.184 70 I CA 0.974 62.180 61.300 -0.156 0.000 1.451 70 I CB -0.207 37.718 38.000 -0.125 0.000 1.089 70 I HN -0.017 nan 8.210 nan 0.000 0.441 71 K N 2.166 122.518 120.400 -0.081 0.000 2.148 71 K HA 0.114 4.434 4.320 -0.000 0.000 0.204 71 K C 1.116 177.715 176.600 -0.002 0.000 1.050 71 K CA 0.895 57.164 56.287 -0.029 0.000 0.942 71 K CB -0.226 32.269 32.500 -0.008 0.000 0.724 71 K HN 0.462 nan 8.250 nan 0.000 0.446 72 A N 2.109 124.931 122.820 0.004 0.000 2.395 72 A HA 0.067 4.387 4.320 -0.000 0.000 0.286 72 A C 0.717 178.317 177.584 0.027 0.000 1.193 72 A CA -0.230 51.840 52.037 0.054 0.000 0.852 72 A CB 0.352 19.434 19.000 0.136 0.000 1.118 72 A HN 0.025 nan 8.150 nan 0.000 0.524 73 K N 1.355 121.770 120.400 0.026 0.000 2.076 73 K HA -0.006 4.314 4.320 -0.000 0.000 0.204 73 K C 1.213 177.820 176.600 0.011 0.000 1.051 73 K CA 1.755 58.047 56.287 0.007 0.000 0.949 73 K CB -0.479 32.023 32.500 0.002 0.000 0.726 73 K HN 0.847 nan 8.250 nan 0.000 0.443 74 T N -1.074 113.500 114.554 0.033 0.000 2.937 74 T HA 0.291 4.641 4.350 -0.000 0.000 0.283 74 T C 1.037 175.787 174.700 0.084 0.000 1.012 74 T CA -0.810 61.306 62.100 0.028 0.000 0.997 74 T CB 1.193 70.073 68.868 0.019 0.000 1.136 74 T HN -0.107 nan 8.240 nan 0.000 0.551 75 N N -0.123 118.612 118.700 0.059 0.000 2.270 75 N HA -0.070 4.670 4.740 -0.000 0.000 0.181 75 N C 1.944 177.701 175.510 0.412 0.000 1.016 75 N CA 0.614 53.768 53.050 0.174 0.000 0.870 75 N CB -0.241 38.261 38.487 0.025 0.000 0.979 75 N HN 0.590 nan 8.380 nan 0.000 0.431 76 R N 1.568 122.297 120.500 0.382 0.000 2.096 76 R HA -0.079 4.261 4.340 -0.000 0.000 0.235 76 R C 1.702 178.306 176.300 0.506 0.000 1.127 76 R CA 1.275 57.720 56.100 0.574 0.000 0.968 76 R CB 0.127 30.685 30.300 0.430 0.000 0.861 76 R HN 0.284 nan 8.270 nan 0.000 0.440 77 E N 0.128 120.506 120.200 0.297 0.000 2.047 77 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 77 E C 1.943 178.769 176.600 0.377 0.000 0.987 77 E CA 1.245 57.788 56.400 0.237 0.000 0.799 77 E CB 0.051 29.824 29.700 0.122 0.000 0.752 77 E HN 0.290 nan 8.360 nan 0.000 0.449 78 K N 0.249 120.880 120.400 0.385 0.000 2.113 78 K HA -0.194 4.126 4.320 -0.000 0.000 0.208 78 K C 1.999 178.904 176.600 0.508 0.000 1.047 78 K CA 1.303 57.889 56.287 0.500 0.000 0.928 78 K CB -0.256 32.512 32.500 0.447 0.000 0.716 78 K HN 0.075 nan 8.250 nan 0.000 0.446 79 F N 0.718 120.859 119.950 0.319 0.000 2.075 79 F HA -0.224 4.302 4.527 -0.000 0.000 0.297 79 F C 1.892 177.854 175.800 0.270 0.000 1.113 79 F CA 1.357 59.483 58.000 0.208 0.000 1.218 79 F CB -0.596 38.537 39.000 0.222 0.000 0.984 79 F HN -0.010 nan 8.300 nan 0.000 0.472 80 Y N -0.365 120.040 120.300 0.175 0.000 2.081 80 Y HA -0.305 4.245 4.550 -0.000 0.000 0.280 80 Y C 2.409 178.341 175.900 0.054 0.000 1.163 80 Y CA 1.753 59.897 58.100 0.073 0.000 1.135 80 Y CB -0.753 37.809 38.460 0.171 0.000 0.970 80 Y HN 0.184 nan 8.280 nan 0.000 0.498 81 L N -0.979 120.450 121.223 0.343 0.000 2.005 81 L HA -0.236 4.104 4.340 -0.000 0.000 0.207 81 L C 2.272 179.286 176.870 0.240 0.000 1.072 81 L CA 1.698 56.730 54.840 0.320 0.000 0.744 81 L CB -1.094 41.223 42.059 0.429 0.000 0.895 81 L HN 0.337 nan 8.230 nan 0.000 0.433 82 Y N 0.416 120.677 120.300 -0.064 0.000 2.151 82 Y HA -0.351 4.199 4.550 -0.000 0.000 0.284 82 Y C 2.318 178.085 175.900 -0.223 0.000 1.166 82 Y CA 2.254 60.023 58.100 -0.551 0.000 1.163 82 Y CB -0.244 37.507 38.460 -1.181 0.000 0.974 82 Y HN 0.382 nan 8.280 nan 0.000 0.511 83 N N 0.372 119.036 118.700 -0.061 0.000 2.216 83 N HA -0.132 4.608 4.740 -0.000 0.000 0.183 83 N C 1.658 177.081 175.510 -0.143 0.000 1.017 83 N CA 1.567 54.543 53.050 -0.123 0.000 0.861 83 N CB -0.323 38.042 38.487 -0.204 0.000 0.986 83 N HN 0.581 nan 8.380 nan 0.000 0.428 84 E N 0.325 120.496 120.200 -0.049 0.000 2.015 84 E HA -0.076 4.274 4.350 -0.000 0.000 0.191 84 E C 1.718 178.291 176.600 -0.044 0.000 0.991 84 E CA 0.648 57.038 56.400 -0.016 0.000 0.802 84 E CB -0.054 29.689 29.700 0.073 0.000 0.759 84 E HN 0.030 nan 8.360 nan 0.000 0.447 85 L N 1.063 122.305 121.223 0.032 0.000 2.089 85 L HA -0.240 4.100 4.340 -0.000 0.000 0.213 85 L C 2.358 179.153 176.870 -0.125 0.000 1.079 85 L CA 1.465 56.359 54.840 0.089 0.000 0.758 85 L CB -1.078 41.187 42.059 0.343 0.000 0.891 85 L HN 0.039 nan 8.230 nan 0.000 0.433 86 S N -0.799 114.683 115.700 -0.364 0.000 2.400 86 S HA -0.215 4.255 4.470 -0.000 0.000 0.234 86 S C 1.974 176.165 174.600 -0.681 0.000 1.049 86 S CA 1.411 59.119 58.200 -0.819 0.000 1.039 86 S CB -0.293 62.352 63.200 -0.924 0.000 0.856 86 S HN 0.375 nan 8.310 nan 0.000 0.465 87 L N 0.512 121.496 121.223 -0.398 0.000 2.072 87 L HA -0.072 4.268 4.340 -0.000 0.000 0.205 87 L C 2.815 179.576 176.870 -0.181 0.000 1.079 87 L CA 1.592 56.268 54.840 -0.272 0.000 0.752 87 L CB -0.860 41.095 42.059 -0.174 0.000 0.906 87 L HN 0.459 nan 8.230 nan 0.000 0.436 88 T N -4.277 110.199 114.554 -0.129 0.000 3.014 88 T HA -0.008 4.342 4.350 -0.000 0.000 0.263 88 T C 0.995 175.659 174.700 -0.060 0.000 1.078 88 T CA 0.313 62.375 62.100 -0.064 0.000 1.135 88 T CB -0.821 68.041 68.868 -0.010 0.000 0.895 88 T HN 0.265 nan 8.240 nan 0.000 0.480 89 T N 2.963 117.467 114.554 -0.083 0.000 2.906 89 T HA 0.117 4.467 4.350 -0.000 0.000 0.320 89 T C 0.973 175.603 174.700 -0.118 0.000 1.088 89 T CA -0.206 61.867 62.100 -0.045 0.000 1.120 89 T CB 0.744 69.580 68.868 -0.053 0.000 1.000 89 T HN 0.515 nan 8.240 nan 0.000 0.550 90 E N 0.241 120.316 120.200 -0.209 0.000 2.481 90 E HA 0.008 4.358 4.350 -0.000 0.000 0.198 90 E C -0.765 175.629 176.600 -0.343 0.000 1.027 90 E CA -0.156 56.062 56.400 -0.303 0.000 0.900 90 E CB -0.018 29.454 29.700 -0.379 0.000 0.993 90 E HN 0.825 nan 8.360 nan 0.000 0.482 91 Y N 0.046 120.374 120.300 0.046 0.000 2.342 91 Y HA 0.255 4.805 4.550 -0.000 0.000 0.334 91 Y C 0.696 176.601 175.900 0.010 0.000 1.067 91 Y CA -0.763 57.386 58.100 0.083 0.000 1.128 91 Y CB 0.921 39.525 38.460 0.239 0.000 1.200 91 Y HN 0.022 nan 8.280 nan 0.000 0.464 92 Y N 0.998 121.294 120.300 -0.006 0.000 2.728 92 Y HA -0.598 3.952 4.550 -0.000 0.000 0.481 92 Y C 1.288 176.980 175.900 -0.346 0.000 1.108 92 Y CA 2.111 60.066 58.100 -0.243 0.000 2.921 92 Y CB -1.538 36.694 38.460 -0.379 0.000 1.016 92 Y HN 0.645 nan 8.280 nan 0.000 0.580 93 Y N 0.716 120.798 120.300 -0.364 0.000 2.256 93 Y HA -0.114 4.436 4.550 -0.000 0.000 0.288 93 Y C -0.708 174.942 175.900 -0.416 0.000 1.155 93 Y CA 1.775 59.589 58.100 -0.477 0.000 1.203 93 Y CB -1.650 36.563 38.460 -0.411 0.000 0.980 93 Y HN 0.306 nan 8.280 nan 0.000 0.530 94 P HA -0.034 nan 4.420 nan 0.000 0.245 94 P C 1.003 178.178 177.300 -0.208 0.000 1.212 94 P CA 1.148 64.127 63.100 -0.202 0.000 0.774 94 P CB 0.020 31.635 31.700 -0.141 0.000 0.999 95 L N -1.189 119.875 121.223 -0.264 0.000 2.513 95 L HA 0.039 4.379 4.340 -0.000 0.000 0.222 95 L C 2.125 178.846 176.870 -0.249 0.000 1.096 95 L CA 0.276 54.987 54.840 -0.214 0.000 0.857 95 L CB -0.401 41.524 42.059 -0.223 0.000 1.026 95 L HN -0.102 nan 8.230 nan 0.000 0.469 96 Q N 0.385 119.964 119.800 -0.368 0.000 2.173 96 Q HA -0.264 4.076 4.340 -0.000 0.000 0.208 96 Q C 1.672 177.547 176.000 -0.210 0.000 0.989 96 Q CA 1.647 57.242 55.803 -0.348 0.000 0.872 96 Q CB -0.503 28.016 28.738 -0.366 0.000 0.909 96 Q HN 0.481 nan 8.270 nan 0.000 0.420 97 N N 0.363 118.949 118.700 -0.189 0.000 2.104 97 N HA -0.131 4.609 4.740 -0.000 0.000 0.190 97 N C 1.552 177.027 175.510 -0.058 0.000 1.024 97 N CA 1.662 54.641 53.050 -0.118 0.000 0.853 97 N CB -0.347 38.071 38.487 -0.114 0.000 1.008 97 N HN 0.327 nan 8.380 nan 0.000 0.424 98 A N 0.247 123.041 122.820 -0.044 0.000 1.972 98 A HA -0.070 4.250 4.320 -0.000 0.000 0.219 98 A C 2.186 179.733 177.584 -0.061 0.000 1.169 98 A CA 0.930 52.952 52.037 -0.025 0.000 0.635 98 A CB -0.631 18.391 19.000 0.037 0.000 0.810 98 A HN 0.278 nan 8.150 nan 0.000 0.446 99 I N -0.293 120.289 120.570 0.021 0.000 2.202 99 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 99 I C 2.206 178.357 176.117 0.055 0.000 1.091 99 I CA 1.223 62.564 61.300 0.069 0.000 1.368 99 I CB -0.333 37.664 38.000 -0.004 0.000 1.058 99 I HN 0.285 nan 8.210 nan 0.000 0.410 100 I N 0.706 121.304 120.570 0.047 0.000 2.248 100 I HA -0.322 3.848 4.170 -0.000 0.000 0.248 100 I C 2.413 178.546 176.117 0.027 0.000 1.107 100 I CA 1.586 62.930 61.300 0.072 0.000 1.373 100 I CB -0.473 37.552 38.000 0.040 0.000 1.055 100 I HN 0.316 nan 8.210 nan 0.000 0.418 101 E N 0.456 120.652 120.200 -0.007 0.000 2.028 101 E HA -0.242 4.108 4.350 -0.000 0.000 0.191 101 E C 2.144 178.695 176.600 -0.082 0.000 0.988 101 E CA 1.430 57.819 56.400 -0.018 0.000 0.799 101 E CB -0.266 29.446 29.700 0.020 0.000 0.755 101 E HN 0.467 nan 8.360 nan 0.000 0.447 102 F N 0.376 120.064 119.950 -0.436 0.000 2.095 102 F HA -0.309 4.218 4.527 -0.000 0.000 0.298 102 F C 2.256 177.855 175.800 -0.335 0.000 1.104 102 F CA 1.169 58.796 58.000 -0.621 0.000 1.232 102 F CB -0.071 38.429 39.000 -0.835 0.000 0.987 102 F HN 0.012 nan 8.300 nan 0.000 0.475 103 Y N 0.824 120.897 120.300 -0.378 0.000 2.151 103 Y HA -0.236 4.314 4.550 -0.000 0.000 0.284 103 Y C 2.507 177.881 175.900 -0.878 0.000 1.166 103 Y CA 1.739 59.508 58.100 -0.551 0.000 1.163 103 Y CB -0.971 37.303 38.460 -0.311 0.000 0.974 103 Y HN 0.168 nan 8.280 nan 0.000 0.511 104 T N -3.265 111.079 114.554 -0.351 0.000 3.269 104 T HA 0.355 4.704 4.350 -0.000 0.000 0.269 104 T C 0.526 175.181 174.700 -0.075 0.000 0.993 104 T CA -0.026 61.883 62.100 -0.319 0.000 0.909 104 T CB 0.238 69.027 68.868 -0.133 0.000 1.115 104 T HN 0.360 nan 8.240 nan 0.000 0.543 105 E N -0.055 120.116 120.200 -0.048 0.000 3.875 105 E HA 0.205 4.555 4.350 -0.000 0.000 0.239 105 E C 0.277 176.996 176.600 0.199 0.000 1.293 105 E CA -0.058 56.418 56.400 0.126 0.000 1.646 105 E CB 0.015 29.776 29.700 0.102 0.000 1.954 105 E HN 0.436 nan 8.360 nan 0.000 0.686 106 Y N 2.072 122.412 120.300 0.067 0.000 2.623 106 Y HA 0.457 5.007 4.550 -0.000 0.000 0.341 106 Y C -0.505 175.355 175.900 -0.068 0.000 1.292 106 Y CA -0.141 58.007 58.100 0.080 0.000 1.840 106 Y CB -1.106 37.527 38.460 0.288 0.000 1.865 106 Y HN 0.308 nan 8.280 nan 0.000 0.440 110 N N 1.546 120.236 118.700 -0.017 0.000 2.432 110 N HA 0.091 4.831 4.740 -0.000 0.000 0.174 110 N C 2.158 177.678 175.510 0.017 0.000 1.037 110 N CA 1.381 54.423 53.050 -0.012 0.000 0.892 110 N CB -0.170 38.307 38.487 -0.017 0.000 1.049 110 N HN 0.649 nan 8.380 nan 0.000 0.442 111 S N -0.102 115.614 115.700 0.026 0.000 2.402 111 S HA -0.018 4.452 4.470 -0.000 0.000 0.229 111 S C 1.813 176.442 174.600 0.049 0.000 1.021 111 S CA 0.936 59.158 58.200 0.037 0.000 0.974 111 S CB -0.387 62.837 63.200 0.039 0.000 0.800 111 S HN 0.392 nan 8.310 nan 0.000 0.484 112 I N 2.736 123.341 120.570 0.059 0.000 2.286 112 I HA -0.140 4.030 4.170 -0.000 0.000 0.248 112 I C 1.945 178.093 176.117 0.051 0.000 1.115 112 I CA 1.270 62.617 61.300 0.079 0.000 1.392 112 I CB -0.903 37.158 38.000 0.102 0.000 1.065 112 I HN 0.403 nan 8.210 nan 0.000 0.418 113 N N 0.114 118.840 118.700 0.044 0.000 2.025 113 N HA -0.232 4.508 4.740 -0.000 0.000 0.194 113 N C 2.029 177.573 175.510 0.057 0.000 1.044 113 N CA 1.750 54.835 53.050 0.060 0.000 0.851 113 N CB -0.386 38.159 38.487 0.097 0.000 1.036 113 N HN 0.500 nan 8.380 nan 0.000 0.422 114 E N 1.234 121.465 120.200 0.052 0.000 2.110 114 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 114 E C 2.116 178.741 176.600 0.041 0.000 0.988 114 E CA 1.876 58.304 56.400 0.046 0.000 0.804 114 E CB -1.219 28.504 29.700 0.038 0.000 0.745 114 E HN 0.598 nan 8.360 nan 0.000 0.458 115 K N 0.654 121.079 120.400 0.042 0.000 2.032 115 K HA -0.005 4.315 4.320 -0.000 0.000 0.209 115 K C 2.308 178.928 176.600 0.033 0.000 1.048 115 K CA 2.141 58.452 56.287 0.039 0.000 0.927 115 K CB -0.895 31.635 32.500 0.050 0.000 0.712 115 K HN 0.840 nan 8.250 nan 0.000 0.441 116 M N -1.073 118.548 119.600 0.035 0.000 2.494 116 M HA 0.268 4.748 4.480 -0.000 0.000 0.232 116 M C 1.237 177.553 176.300 0.026 0.000 1.137 116 M CA 0.536 55.847 55.300 0.019 0.000 1.012 116 M CB 0.462 33.069 32.600 0.012 0.000 1.567 116 M HN 0.123 nan 8.290 nan 0.000 0.486 117 N N 2.254 120.981 118.700 0.045 0.000 2.300 117 N HA -0.066 4.674 4.740 -0.000 0.000 0.179 117 N C 1.928 177.473 175.510 0.059 0.000 1.016 117 N CA 1.833 54.923 53.050 0.067 0.000 0.876 117 N CB 0.043 38.572 38.487 0.069 0.000 0.979 117 N HN 0.664 nan 8.380 nan 0.000 0.432 118 K N 1.828 122.252 120.400 0.040 0.000 2.147 118 K HA -0.026 4.293 4.320 -0.000 0.000 0.205 118 K C 1.954 178.572 176.600 0.029 0.000 1.049 118 K CA 0.921 57.226 56.287 0.029 0.000 0.936 118 K CB -0.949 31.561 32.500 0.017 0.000 0.722 118 K HN 0.204 nan 8.250 nan 0.000 0.446 119 L N 0.477 121.716 121.223 0.027 0.000 2.141 119 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 119 L C 2.767 179.682 176.870 0.076 0.000 1.094 119 L CA 2.767 57.619 54.840 0.020 0.000 0.763 119 L CB -1.221 40.834 42.059 -0.007 0.000 0.908 119 L HN 0.595 nan 8.230 nan 0.000 0.437 120 Q N 0.389 120.260 119.800 0.118 0.000 2.020 120 Q HA -0.252 4.088 4.340 -0.000 0.000 0.202 120 Q C 1.841 177.952 176.000 0.184 0.000 0.982 120 Q CA 1.977 57.910 55.803 0.217 0.000 0.838 120 Q CB -1.279 27.581 28.738 0.203 0.000 0.899 120 Q HN 0.607 nan 8.270 nan 0.000 0.423 121 N N 0.072 118.835 118.700 0.105 0.000 2.348 121 N HA -0.096 4.644 4.740 -0.000 0.000 0.185 121 N C 1.573 177.115 175.510 0.052 0.000 1.019 121 N CA 1.450 54.538 53.050 0.063 0.000 0.880 121 N CB -0.143 38.365 38.487 0.034 0.000 0.965 121 N HN 0.649 nan 8.380 nan 0.000 0.437 122 K N -0.354 120.083 120.400 0.062 0.000 2.103 122 K HA -0.117 4.203 4.320 -0.000 0.000 0.204 122 K C 1.859 178.514 176.600 0.092 0.000 1.052 122 K CA 0.697 57.011 56.287 0.045 0.000 0.945 122 K CB -0.120 32.387 32.500 0.012 0.000 0.722 122 K HN 0.201 nan 8.250 nan 0.000 0.443 123 Y N 1.388 121.681 120.300 -0.012 0.000 2.373 123 Y HA -0.076 4.474 4.550 -0.000 0.000 0.293 123 Y C 1.446 177.446 175.900 0.166 0.000 1.129 123 Y CA 1.010 59.123 58.100 0.023 0.000 1.226 123 Y CB -0.189 38.252 38.460 -0.030 0.000 1.000 123 Y HN 0.120 nan 8.280 nan 0.000 0.549 124 I N -2.386 118.143 120.570 -0.068 0.000 2.716 124 I HA 0.004 4.174 4.170 -0.000 0.000 0.259 124 I C 1.521 177.699 176.117 0.103 0.000 1.172 124 I CA 1.387 62.665 61.300 -0.036 0.000 1.478 124 I CB -0.507 37.477 38.000 -0.027 0.000 1.104 124 I HN -0.111 nan 8.210 nan 0.000 0.439 125 D N 1.927 122.367 120.400 0.066 0.000 2.265 125 D HA -0.121 4.519 4.640 -0.000 0.000 0.208 125 D C 2.333 178.653 176.300 0.034 0.000 0.977 125 D CA 1.430 55.473 54.000 0.071 0.000 0.871 125 D CB 0.042 40.854 40.800 0.020 0.000 0.925 125 D HN 0.538 nan 8.370 nan 0.000 0.485 126 A N -0.232 122.535 122.820 -0.089 0.000 1.865 126 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 126 A C 1.791 179.114 177.584 -0.435 0.000 1.191 126 A CA 1.371 53.194 52.037 -0.356 0.000 0.623 126 A CB -1.058 17.428 19.000 -0.855 0.000 0.826 126 A HN 0.364 nan 8.150 nan 0.000 0.444 127 Y N -1.823 118.285 120.300 -0.321 0.000 2.337 127 Y HA -0.112 4.438 4.550 -0.000 0.000 0.293 127 Y C 2.514 178.352 175.900 -0.105 0.000 1.123 127 Y CA 1.212 59.120 58.100 -0.321 0.000 1.201 127 Y CB -0.420 37.936 38.460 -0.174 0.000 1.011 127 Y HN 0.512 nan 8.280 nan 0.000 0.545 128 H N -0.169 118.986 119.070 0.141 0.000 2.321 128 H HA -0.139 4.417 4.556 -0.000 0.000 0.300 128 H C 2.249 177.665 175.328 0.147 0.000 1.087 128 H CA 1.835 57.994 56.048 0.184 0.000 1.319 128 H CB -0.216 29.621 29.762 0.125 0.000 1.379 128 H HN 0.199 nan 8.280 nan 0.000 0.501 129 V N 1.306 121.373 119.914 0.255 0.000 2.287 129 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 129 V C 2.892 179.063 176.094 0.128 0.000 1.053 129 V CA 1.839 64.248 62.300 0.181 0.000 1.027 129 V CB -0.529 31.370 31.823 0.128 0.000 0.646 129 V HN 0.338 nan 8.190 nan 0.000 0.447 130 I N -1.146 119.457 120.570 0.054 0.000 2.142 130 I HA -0.245 3.925 4.170 -0.000 0.000 0.240 130 I C 2.299 178.556 176.117 0.234 0.000 1.078 130 I CA 1.803 63.138 61.300 0.059 0.000 1.343 130 I CB -0.403 37.525 38.000 -0.121 0.000 1.046 130 I HN 0.230 nan 8.210 nan 0.000 0.405 131 F N 1.055 121.195 119.950 0.315 0.000 2.146 131 F HA -0.184 4.343 4.527 -0.000 0.000 0.298 131 F C 2.484 178.482 175.800 0.330 0.000 1.096 131 F CA 1.234 59.477 58.000 0.404 0.000 1.275 131 F CB -0.883 38.177 39.000 0.100 0.000 1.008 131 F HN -0.067 nan 8.300 nan 0.000 0.480 132 K N 0.908 121.478 120.400 0.283 0.000 2.032 132 K HA -0.188 4.132 4.320 -0.000 0.000 0.209 132 K C 1.861 178.536 176.600 0.126 0.000 1.048 132 K CA 1.728 58.106 56.287 0.152 0.000 0.927 132 K CB -0.432 32.130 32.500 0.102 0.000 0.712 132 K HN 0.264 nan 8.250 nan 0.000 0.441 133 E N -1.168 119.100 120.200 0.113 0.000 2.204 133 E HA -0.105 4.245 4.350 -0.000 0.000 0.195 133 E C 1.841 178.381 176.600 -0.101 0.000 0.990 133 E CA 0.916 57.330 56.400 0.023 0.000 0.821 133 E CB -0.146 29.573 29.700 0.032 0.000 0.750 133 E HN 0.565 nan 8.360 nan 0.000 0.477 134 G N 0.687 109.399 108.800 -0.146 0.000 2.402 134 G HA2 -0.364 3.595 3.960 -0.000 0.000 0.216 134 G HA3 -0.364 3.595 3.960 -0.000 0.000 0.216 134 G C 1.518 176.045 174.900 -0.622 0.000 1.162 134 G CA 1.001 45.603 45.100 -0.830 0.000 0.777 134 G HN 0.415 nan 8.290 nan 0.000 0.539 135 N N 0.735 119.333 118.700 -0.170 0.000 2.149 135 N HA -0.058 4.682 4.740 -0.000 0.000 0.188 135 N C 2.140 177.604 175.510 -0.077 0.000 1.019 135 N CA 1.702 54.724 53.050 -0.046 0.000 0.857 135 N CB -0.369 38.167 38.487 0.082 0.000 0.997 135 N HN 0.175 nan 8.380 nan 0.000 0.426 136 L N 0.970 122.150 121.223 -0.071 0.000 2.007 136 L HA 0.072 4.411 4.340 -0.000 0.000 0.205 136 L C 2.901 179.715 176.870 -0.095 0.000 1.073 136 L CA 1.973 56.777 54.840 -0.059 0.000 0.744 136 L CB -1.442 40.598 42.059 -0.032 0.000 0.898 136 L HN 0.678 nan 8.230 nan 0.000 0.435 137 N N -0.716 117.900 118.700 -0.141 0.000 2.550 137 N HA 0.180 4.920 4.740 -0.000 0.000 0.186 137 N C 1.544 176.948 175.510 -0.177 0.000 1.110 137 N CA 1.004 53.965 53.050 -0.149 0.000 0.912 137 N CB -0.523 37.865 38.487 -0.165 0.000 0.968 137 N HN 0.581 nan 8.380 nan 0.000 0.448 138 G N -0.602 108.073 108.800 -0.209 0.000 2.182 138 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.248 138 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.248 138 G C 0.482 175.256 174.900 -0.209 0.000 1.042 138 G CA 0.504 45.501 45.100 -0.171 0.000 0.775 138 G HN 0.678 nan 8.290 nan 0.000 0.501 139 E N -1.932 118.022 120.200 -0.410 0.000 2.276 139 E HA 0.283 4.633 4.350 -0.000 0.000 0.193 139 E C 0.952 177.466 176.600 -0.143 0.000 0.983 139 E CA 1.000 57.165 56.400 -0.392 0.000 0.861 139 E CB 0.241 29.500 29.700 -0.735 0.000 0.817 139 E HN 0.860 nan 8.360 nan 0.000 0.485 140 W N -1.851 119.458 121.300 0.016 0.000 2.895 140 W HA 0.526 5.186 4.660 -0.000 0.000 0.377 140 W C -1.191 175.317 176.519 -0.018 0.000 1.191 140 W CA -1.087 56.254 57.345 -0.008 0.000 1.179 140 W CB 0.634 30.086 29.460 -0.014 0.000 1.469 140 W HN -0.390 nan 8.180 nan 0.000 0.577 141 S N 1.800 117.706 115.700 0.344 0.000 2.652 141 S HA 0.519 4.989 4.470 -0.000 0.000 0.252 141 S C -0.977 173.694 174.600 0.119 0.000 1.219 141 S CA -0.515 57.802 58.200 0.195 0.000 1.151 141 S CB -0.450 62.799 63.200 0.082 0.000 1.080 141 S HN 0.366 nan 8.310 nan 0.000 0.481 142 I N 4.369 125.020 120.570 0.136 0.000 2.581 142 I HA 0.268 4.437 4.170 -0.000 0.000 0.288 142 I C 1.021 177.121 176.117 -0.028 0.000 1.047 142 I CA -0.133 61.138 61.300 -0.047 0.000 1.374 142 I CB 1.046 38.960 38.000 -0.142 0.000 1.423 142 I HN 0.658 nan 8.210 nan 0.000 0.549 143 N N 2.377 121.036 118.700 -0.067 0.000 2.482 143 N HA -0.009 4.730 4.740 -0.000 0.000 0.179 143 N C -0.099 175.386 175.510 -0.042 0.000 1.039 143 N CA 0.065 53.090 53.050 -0.042 0.000 0.884 143 N CB 0.140 38.600 38.487 -0.045 0.000 1.113 143 N HN 0.512 nan 8.380 nan 0.000 0.440 144 D N 0.200 120.559 120.400 -0.068 0.000 2.408 144 D HA 0.261 4.901 4.640 -0.000 0.000 0.261 144 D C 0.544 176.795 176.300 -0.081 0.000 1.190 144 D CA -0.478 53.491 54.000 -0.052 0.000 0.910 144 D CB 1.338 42.113 40.800 -0.042 0.000 1.097 144 D HN -0.140 nan 8.370 nan 0.000 0.522 145 V N 3.358 123.229 119.914 -0.071 0.000 2.283 145 V HA -0.167 3.952 4.120 -0.000 0.000 0.243 145 V C 2.307 178.377 176.094 -0.040 0.000 1.039 145 V CA 1.588 63.819 62.300 -0.115 0.000 1.016 145 V CB -0.548 31.175 31.823 -0.165 0.000 0.650 145 V HN 0.617 nan 8.190 nan 0.000 0.449 146 N N 2.070 120.802 118.700 0.054 0.000 2.192 146 N HA -0.187 4.553 4.740 -0.000 0.000 0.188 146 N C 1.724 177.280 175.510 0.078 0.000 1.013 146 N CA 1.900 55.048 53.050 0.163 0.000 0.863 146 N CB -0.609 37.999 38.487 0.201 0.000 0.990 146 N HN 0.480 nan 8.380 nan 0.000 0.430 147 A N 1.428 124.261 122.820 0.023 0.000 1.840 147 A HA 0.026 4.346 4.320 -0.000 0.000 0.214 147 A C 2.548 180.119 177.584 -0.022 0.000 1.198 147 A CA 1.560 53.596 52.037 -0.002 0.000 0.608 147 A CB -0.915 18.073 19.000 -0.021 0.000 0.839 147 A HN 0.117 nan 8.150 nan 0.000 0.443 148 V N 0.565 120.427 119.914 -0.086 0.000 2.568 148 V HA -0.233 3.887 4.120 -0.000 0.000 0.253 148 V C 2.691 178.754 176.094 -0.052 0.000 1.072 148 V CA 2.243 64.455 62.300 -0.146 0.000 1.084 148 V CB -0.840 30.722 31.823 -0.435 0.000 0.676 148 V HN 0.552 nan 8.190 nan 0.000 0.469 149 S N -0.464 115.263 115.700 0.044 0.000 2.357 149 S HA -0.150 4.319 4.470 -0.000 0.000 0.221 149 S C 1.973 176.535 174.600 -0.063 0.000 1.031 149 S CA 1.177 59.469 58.200 0.152 0.000 0.982 149 S CB -0.237 63.118 63.200 0.258 0.000 0.853 149 S HN 0.582 nan 8.310 nan 0.000 0.458 150 K N 0.918 121.303 120.400 -0.026 0.000 2.113 150 K HA -0.082 4.238 4.320 -0.000 0.000 0.208 150 K C 1.906 178.461 176.600 -0.075 0.000 1.047 150 K CA 1.292 57.547 56.287 -0.054 0.000 0.928 150 K CB -0.367 32.135 32.500 0.003 0.000 0.716 150 K HN 0.353 nan 8.250 nan 0.000 0.446 151 I N 0.551 121.098 120.570 -0.039 0.000 2.162 151 I HA -0.247 3.922 4.170 -0.000 0.000 0.238 151 I C 2.545 178.591 176.117 -0.118 0.000 1.076 151 I CA 1.054 62.350 61.300 -0.007 0.000 1.353 151 I CB -0.506 37.559 38.000 0.109 0.000 1.063 151 I HN 0.140 nan 8.210 nan 0.000 0.408 152 A N 1.002 123.680 122.820 -0.236 0.000 1.892 152 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 152 A C 2.523 179.770 177.584 -0.563 0.000 1.188 152 A CA 2.343 54.073 52.037 -0.511 0.000 0.631 152 A CB -1.035 17.758 19.000 -0.345 0.000 0.822 152 A HN 0.477 nan 8.150 nan 0.000 0.447 153 A N 0.229 122.568 122.820 -0.802 0.000 1.841 153 A HA -0.249 4.071 4.320 -0.000 0.000 0.216 153 A C 1.951 179.494 177.584 -0.069 0.000 1.199 153 A CA 1.989 53.662 52.037 -0.606 0.000 0.621 153 A CB -0.804 17.751 19.000 -0.741 0.000 0.835 153 A HN 0.557 nan 8.150 nan 0.000 0.445 154 N N 0.345 119.028 118.700 -0.029 0.000 2.166 154 N HA -0.107 4.632 4.740 -0.000 0.000 0.186 154 N C 1.880 177.405 175.510 0.025 0.000 1.019 154 N CA 1.522 54.633 53.050 0.101 0.000 0.856 154 N CB -0.727 37.812 38.487 0.087 0.000 0.993 154 N HN 0.501 nan 8.380 nan 0.000 0.426 155 A N 1.044 123.825 122.820 -0.065 0.000 1.859 155 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 155 A C 2.552 179.952 177.584 -0.307 0.000 1.198 155 A CA 1.953 53.888 52.037 -0.170 0.000 0.629 155 A CB -1.097 17.817 19.000 -0.143 0.000 0.830 155 A HN 0.099 nan 8.150 nan 0.000 0.446 156 V N 1.012 120.756 119.914 -0.284 0.000 2.255 156 V HA -0.298 3.822 4.120 -0.000 0.000 0.247 156 V C 2.524 178.541 176.094 -0.130 0.000 1.051 156 V CA 2.392 64.544 62.300 -0.247 0.000 1.018 156 V CB -1.127 30.695 31.823 -0.002 0.000 0.641 156 V HN 0.734 nan 8.190 nan 0.000 0.445 157 N N 0.817 119.556 118.700 0.066 0.000 2.192 157 N HA -0.159 4.581 4.740 -0.000 0.000 0.188 157 N C 1.796 177.257 175.510 -0.081 0.000 1.013 157 N CA 1.820 54.921 53.050 0.085 0.000 0.863 157 N CB -0.610 38.026 38.487 0.249 0.000 0.990 157 N HN 0.486 nan 8.380 nan 0.000 0.430 158 G N 1.022 109.808 108.800 -0.023 0.000 2.433 158 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.216 158 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.216 158 G C 1.516 176.444 174.900 0.048 0.000 1.186 158 G CA 0.766 45.937 45.100 0.118 0.000 0.779 158 G HN 0.275 nan 8.290 nan 0.000 0.543 159 I N 1.024 121.527 120.570 -0.112 0.000 2.208 159 I HA -0.144 4.026 4.170 -0.000 0.000 0.245 159 I C 2.978 179.016 176.117 -0.131 0.000 1.097 159 I CA 0.794 62.013 61.300 -0.135 0.000 1.363 159 I CB -1.338 36.512 38.000 -0.250 0.000 1.051 159 I HN 0.040 nan 8.210 nan 0.000 0.413 160 V N 0.589 120.379 119.914 -0.207 0.000 2.270 160 V HA -0.247 3.873 4.120 -0.000 0.000 0.245 160 V C 2.541 178.508 176.094 -0.212 0.000 1.043 160 V CA 2.388 64.542 62.300 -0.243 0.000 1.014 160 V CB -1.016 30.576 31.823 -0.385 0.000 0.645 160 V HN 0.421 nan 8.190 nan 0.000 0.447 161 T N -0.210 114.150 114.554 -0.323 0.000 2.851 161 T HA -0.006 4.344 4.350 -0.000 0.000 0.262 161 T C 1.259 175.721 174.700 -0.396 0.000 1.043 161 T CA 1.159 62.981 62.100 -0.465 0.000 1.140 161 T CB -0.267 68.131 68.868 -0.785 0.000 0.872 161 T HN 0.357 nan 8.240 nan 0.000 0.446 162 F N 2.102 122.026 119.950 -0.042 0.000 2.693 162 F HA 0.221 4.748 4.527 -0.000 0.000 0.303 162 F C 1.575 177.365 175.800 -0.017 0.000 1.143 162 F CA -0.106 57.877 58.000 -0.028 0.000 1.389 162 F CB -0.528 38.448 39.000 -0.040 0.000 1.060 162 F HN 0.129 nan 8.300 nan 0.000 0.535 163 T N -5.501 109.114 114.554 0.102 0.000 3.442 163 T HA 0.108 4.458 4.350 -0.000 0.000 0.295 163 T C 0.325 175.055 174.700 0.050 0.000 1.007 163 T CA -0.239 61.900 62.100 0.063 0.000 0.962 163 T CB -1.043 67.840 68.868 0.024 0.000 1.187 163 T HN 0.170 nan 8.240 nan 0.000 0.490 164 H N 2.119 121.169 119.070 -0.034 0.000 3.262 164 H HA 0.479 5.034 4.556 -0.000 0.000 0.270 164 H C 0.911 176.222 175.328 -0.028 0.000 1.431 164 H CA 1.178 57.197 56.048 -0.048 0.000 1.237 164 H CB -0.565 29.158 29.762 -0.065 0.000 1.443 164 H HN 0.691 nan 8.280 nan 0.000 0.609 165 E N 1.325 121.473 120.200 -0.087 0.000 3.923 165 E HA 0.182 4.532 4.350 -0.000 0.000 0.169 165 E C -0.594 175.967 176.600 -0.064 0.000 1.035 165 E CA -0.382 55.971 56.400 -0.078 0.000 1.513 165 E CB 0.148 29.841 29.700 -0.011 0.000 1.154 165 E HN 0.618 nan 8.360 nan 0.000 0.396 166 Q N -0.999 118.750 119.800 -0.084 0.000 2.687 166 Q HA 0.290 4.630 4.340 -0.000 0.000 0.295 166 Q C -0.922 175.038 176.000 -0.065 0.000 0.920 166 Q CA -0.925 54.843 55.803 -0.058 0.000 0.766 166 Q CB 0.323 29.042 28.738 -0.032 0.000 1.467 166 Q HN 0.168 nan 8.270 nan 0.000 0.415 167 N N 0.494 119.167 118.700 -0.046 0.000 2.219 167 N HA -0.123 4.616 4.740 -0.000 0.000 0.263 167 N C 0.481 175.966 175.510 -0.041 0.000 1.269 167 N CA 0.169 53.195 53.050 -0.040 0.000 0.831 167 N CB 0.480 38.952 38.487 -0.024 0.000 1.059 167 N HN 0.600 nan 8.380 nan 0.000 0.475 168 I N 4.868 125.412 120.570 -0.044 0.000 2.439 168 I HA -0.175 3.995 4.170 -0.000 0.000 0.251 168 I C 2.484 178.586 176.117 -0.025 0.000 1.139 168 I CA 1.676 62.951 61.300 -0.042 0.000 1.438 168 I CB -0.735 37.238 38.000 -0.045 0.000 1.085 168 I HN 0.769 nan 8.210 nan 0.000 0.427 169 N N -0.030 118.661 118.700 -0.015 0.000 2.166 169 N HA -0.269 4.470 4.740 -0.000 0.000 0.186 169 N C 1.991 177.502 175.510 0.002 0.000 1.019 169 N CA 1.719 54.768 53.050 -0.002 0.000 0.856 169 N CB -0.720 37.767 38.487 0.001 0.000 0.993 169 N HN 0.684 nan 8.380 nan 0.000 0.426 170 E N -0.045 120.153 120.200 -0.003 0.000 2.028 170 E HA -0.208 4.142 4.350 -0.000 0.000 0.191 170 E C 2.133 178.733 176.600 0.000 0.000 0.988 170 E CA 0.550 56.951 56.400 0.002 0.000 0.799 170 E CB -0.016 29.682 29.700 -0.002 0.000 0.755 170 E HN 0.459 nan 8.360 nan 0.000 0.447 171 R N 0.338 120.830 120.500 -0.014 0.000 2.134 171 R HA -0.203 4.137 4.340 -0.000 0.000 0.248 171 R C 2.458 178.747 176.300 -0.019 0.000 1.143 171 R CA 1.554 57.640 56.100 -0.024 0.000 0.957 171 R CB -0.884 29.391 30.300 -0.042 0.000 0.867 171 R HN 0.392 nan 8.270 nan 0.000 0.441 172 I N 1.235 121.799 120.570 -0.011 0.000 2.226 172 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 172 I C 3.046 179.182 176.117 0.031 0.000 1.100 172 I CA 2.000 63.303 61.300 0.004 0.000 1.374 172 I CB -0.536 37.472 38.000 0.013 0.000 1.057 172 I HN 0.235 nan 8.210 nan 0.000 0.413 173 K N 1.230 121.651 120.400 0.034 0.000 2.057 173 K HA -0.104 4.216 4.320 -0.000 0.000 0.207 173 K C 1.853 178.489 176.600 0.059 0.000 1.049 173 K CA 1.531 57.849 56.287 0.052 0.000 0.931 173 K CB -1.332 31.194 32.500 0.044 0.000 0.714 173 K HN 0.349 nan 8.250 nan 0.000 0.440 174 L N -0.833 120.415 121.223 0.043 0.000 2.093 174 L HA -0.091 4.248 4.340 -0.000 0.000 0.208 174 L C 2.908 179.821 176.870 0.071 0.000 1.085 174 L CA 1.461 56.333 54.840 0.053 0.000 0.755 174 L CB -0.371 41.705 42.059 0.029 0.000 0.904 174 L HN 0.429 nan 8.230 nan 0.000 0.435 175 M N 0.359 119.981 119.600 0.038 0.000 2.086 175 M HA -0.177 4.303 4.480 -0.000 0.000 0.261 175 M C 2.021 178.366 176.300 0.075 0.000 1.067 175 M CA 1.737 57.059 55.300 0.037 0.000 1.116 175 M CB -0.622 31.959 32.600 -0.031 0.000 1.348 175 M HN 0.127 nan 8.290 nan 0.000 0.407 176 N N 0.243 118.982 118.700 0.065 0.000 2.061 176 N HA -0.231 4.509 4.740 -0.000 0.000 0.193 176 N C 1.765 177.316 175.510 0.068 0.000 1.030 176 N CA 1.748 54.848 53.050 0.083 0.000 0.856 176 N CB -0.388 38.200 38.487 0.170 0.000 1.023 176 N HN 0.296 nan 8.380 nan 0.000 0.424 177 K N 0.898 121.362 120.400 0.107 0.000 2.063 177 K HA -0.121 4.199 4.320 -0.000 0.000 0.208 177 K C 1.969 178.631 176.600 0.104 0.000 1.048 177 K CA 0.964 57.316 56.287 0.109 0.000 0.928 177 K CB -0.752 31.812 32.500 0.107 0.000 0.713 177 K HN 0.131 nan 8.250 nan 0.000 0.442 178 F N 0.884 120.837 119.950 0.006 0.000 2.046 178 F HA -0.225 4.302 4.527 -0.000 0.000 0.297 178 F C 2.041 177.868 175.800 0.045 0.000 1.123 178 F CA 2.186 60.202 58.000 0.026 0.000 1.199 178 F CB -0.886 38.109 39.000 -0.008 0.000 0.972 178 F HN 0.024 nan 8.300 nan 0.000 0.474 179 S N 0.196 115.822 115.700 -0.123 0.000 2.380 179 S HA -0.344 4.126 4.470 -0.000 0.000 0.229 179 S C 2.022 176.468 174.600 -0.257 0.000 1.043 179 S CA 1.698 59.721 58.200 -0.295 0.000 1.038 179 S CB -0.652 62.109 63.200 -0.732 0.000 0.872 179 S HN 0.607 nan 8.310 nan 0.000 0.456 180 Q N 0.413 120.080 119.800 -0.222 0.000 2.016 180 Q HA -0.076 4.263 4.340 -0.000 0.000 0.200 180 Q C 2.205 178.219 176.000 0.024 0.000 0.978 180 Q CA 1.251 57.087 55.803 0.055 0.000 0.833 180 Q CB -0.219 28.628 28.738 0.182 0.000 0.895 180 Q HN 0.540 nan 8.270 nan 0.000 0.427 181 I N 0.262 120.810 120.570 -0.036 0.000 2.099 181 I HA -0.299 3.871 4.170 -0.000 0.000 0.239 181 I C 2.314 178.365 176.117 -0.110 0.000 1.066 181 I CA 1.354 62.623 61.300 -0.051 0.000 1.324 181 I CB -0.499 37.484 38.000 -0.029 0.000 1.037 181 I HN 0.209 nan 8.210 nan 0.000 0.401 182 F N 1.299 121.010 119.950 -0.398 0.000 2.043 182 F HA -0.301 4.226 4.527 -0.000 0.000 0.297 182 F C 2.346 177.960 175.800 -0.311 0.000 1.121 182 F CA 1.836 59.587 58.000 -0.415 0.000 1.199 182 F CB -0.412 38.195 39.000 -0.656 0.000 0.968 182 F HN -0.095 nan 8.300 nan 0.000 0.478 183 L N 0.496 121.660 121.223 -0.099 0.000 2.083 183 L HA -0.282 4.058 4.340 -0.000 0.000 0.209 183 L C 2.368 179.109 176.870 -0.215 0.000 1.083 183 L CA 1.951 56.654 54.840 -0.229 0.000 0.752 183 L CB -0.765 41.284 42.059 -0.016 0.000 0.899 183 L HN 0.340 nan 8.230 nan 0.000 0.433 184 N N -0.554 118.078 118.700 -0.114 0.000 2.309 184 N HA -0.146 4.594 4.740 -0.000 0.000 0.182 184 N C 1.667 177.086 175.510 -0.152 0.000 1.018 184 N CA 0.922 53.926 53.050 -0.077 0.000 0.876 184 N CB -0.063 38.412 38.487 -0.021 0.000 0.972 184 N HN 0.443 nan 8.380 nan 0.000 0.434 185 G N 0.585 109.230 108.800 -0.259 0.000 2.708 185 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.210 185 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.210 185 G C 1.460 176.164 174.900 -0.327 0.000 1.141 185 G CA 0.103 45.028 45.100 -0.292 0.000 0.788 185 G HN 0.253 nan 8.290 nan 0.000 0.531 186 L N 0.130 121.142 121.223 -0.352 0.000 2.316 186 L HA 0.172 4.512 4.340 -0.000 0.000 0.207 186 L C 1.629 178.409 176.870 -0.149 0.000 1.070 186 L CA -0.015 54.631 54.840 -0.324 0.000 0.820 186 L CB -0.450 41.317 42.059 -0.486 0.000 0.992 186 L HN 0.017 nan 8.230 nan 0.000 0.466 187 S N 0.000 115.649 115.700 -0.084 0.000 2.498 187 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 187 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 187 S CB 0.000 63.219 63.200 0.033 0.000 0.593 187 S HN 0.000 nan 8.310 nan 0.000 0.517