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 1av1_1_A DATA FIRST_RESID 43 DATA SEQUENCE MLKLLDNWDS VTSTFSKLRE QLGPVTQEFW DNLEKETEGL RQEMSKDLEE DATA SEQUENCE VKAKVQPYLD DFQKKWQEEM ELYRQKVEPL RAELQEGARQ KLHELQEKLS DATA SEQUENCE PLGEEMRDRA RAHVDALRTH LAPYSDELRQ RLAARLEALK ENGGARLAEY DATA SEQUENCE HAKATEHLST LSEKAKPALE DLRQGLLPVL ESFKVSFLSA LEEYTKKLNT DATA SEQUENCE Q 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 43 M HA 0.000 nan 4.480 nan 0.000 0.227 43 M C 0.000 176.306 176.300 0.011 0.000 1.140 43 M CA 0.000 55.305 55.300 0.009 0.000 0.988 43 M CB 0.000 32.606 32.600 0.010 0.000 1.302 44 L N 2.198 123.426 121.223 0.009 0.000 2.700 44 L HA -0.024 4.316 4.340 0.000 0.000 0.272 44 L C 1.043 177.922 176.870 0.014 0.000 1.176 44 L CA 0.616 55.463 54.840 0.011 0.000 0.961 44 L CB 0.120 42.183 42.059 0.007 0.000 1.249 44 L HN 0.461 nan 8.230 nan 0.000 0.487 45 K N 4.638 125.049 120.400 0.020 0.000 2.111 45 K HA 0.163 4.483 4.320 0.000 0.000 0.249 45 K C 0.820 177.437 176.600 0.028 0.000 1.157 45 K CA -0.219 56.084 56.287 0.028 0.000 1.048 45 K CB 0.209 32.731 32.500 0.037 0.000 1.498 45 K HN 0.621 nan 8.250 nan 0.000 0.344 46 L N 3.610 124.844 121.223 0.018 0.000 2.492 46 L HA -0.007 4.333 4.340 0.000 0.000 0.223 46 L C 1.224 178.098 176.870 0.006 0.000 1.132 46 L CA 0.156 55.002 54.840 0.009 0.000 0.850 46 L CB -0.179 41.879 42.059 -0.002 0.000 0.966 46 L HN 0.556 nan 8.230 nan 0.000 0.454 47 L N 0.151 121.386 121.223 0.020 0.000 2.721 47 L HA -0.143 4.197 4.340 0.000 0.000 0.241 47 L C 0.616 177.529 176.870 0.072 0.000 1.168 47 L CA 0.367 55.221 54.840 0.023 0.000 0.866 47 L CB -0.693 41.402 42.059 0.060 0.000 0.996 47 L HN 0.241 nan 8.230 nan 0.000 0.451 48 D N -0.545 119.903 120.400 0.081 0.000 2.344 48 D HA -0.071 4.569 4.640 0.000 0.000 0.242 48 D C 1.679 178.034 176.300 0.091 0.000 1.159 48 D CA 0.137 54.226 54.000 0.148 0.000 0.859 48 D CB -0.243 40.619 40.800 0.104 0.000 0.925 48 D HN 0.106 nan 8.370 nan 0.000 0.510 49 N N -0.146 118.523 118.700 -0.051 0.000 2.405 49 N HA -0.191 4.549 4.740 0.000 0.000 0.189 49 N C 1.061 176.520 175.510 -0.086 0.000 1.021 49 N CA 0.849 53.824 53.050 -0.125 0.000 0.891 49 N CB -0.005 38.326 38.487 -0.260 0.000 0.955 49 N HN 0.412 nan 8.380 nan 0.000 0.443 50 W N 0.608 121.928 121.300 0.034 0.000 2.408 50 W HA -0.038 4.622 4.660 -0.000 0.000 0.311 50 W C 2.299 178.839 176.519 0.035 0.000 1.190 50 W CA 0.754 58.123 57.345 0.040 0.000 1.321 50 W CB -0.869 28.608 29.460 0.028 0.000 1.143 50 W HN 0.115 nan 8.180 nan 0.000 0.501 51 D N 0.064 120.618 120.400 0.258 0.000 2.170 51 D HA -0.298 4.342 4.640 0.000 0.000 0.193 51 D C 2.191 178.537 176.300 0.077 0.000 1.004 51 D CA 2.484 56.563 54.000 0.133 0.000 0.860 51 D CB -0.454 40.403 40.800 0.095 0.000 0.931 51 D HN 0.004 nan 8.370 nan 0.000 0.448 52 S N -1.187 114.551 115.700 0.064 0.000 2.356 52 S HA -0.164 4.306 4.470 0.000 0.000 0.223 52 S C 2.177 176.774 174.600 -0.004 0.000 1.032 52 S CA 2.003 60.211 58.200 0.014 0.000 1.005 52 S CB -0.597 62.614 63.200 0.017 0.000 0.867 52 S HN 0.353 nan 8.310 nan 0.000 0.449 53 V N 0.796 120.781 119.914 0.119 0.000 2.346 53 V HA 0.007 4.127 4.120 0.000 0.000 0.244 53 V C 2.622 178.842 176.094 0.210 0.000 1.037 53 V CA 1.960 64.426 62.300 0.277 0.000 1.029 53 V CB -2.118 29.971 31.823 0.444 0.000 0.663 53 V HN 0.707 nan 8.190 nan 0.000 0.454 54 T N 1.515 116.185 114.554 0.193 0.000 2.555 54 T HA -0.298 4.052 4.350 0.000 0.000 0.264 54 T C 2.104 176.837 174.700 0.055 0.000 1.083 54 T CA 2.961 65.149 62.100 0.146 0.000 1.179 54 T CB -1.602 67.349 68.868 0.138 0.000 0.863 54 T HN 0.940 nan 8.240 nan 0.000 0.412 55 S N 1.744 117.452 115.700 0.013 0.000 2.440 55 S HA -0.182 4.288 4.470 0.000 0.000 0.240 55 S C 2.146 176.693 174.600 -0.087 0.000 1.014 55 S CA 1.796 59.979 58.200 -0.028 0.000 0.980 55 S CB -1.465 61.717 63.200 -0.030 0.000 0.775 55 S HN 0.951 nan 8.310 nan 0.000 0.499 56 T N -0.687 113.757 114.554 -0.183 0.000 2.914 56 T HA 0.243 4.593 4.350 0.000 0.000 0.240 56 T C 1.442 175.967 174.700 -0.292 0.000 1.025 56 T CA 0.402 62.283 62.100 -0.364 0.000 1.198 56 T CB -0.861 67.541 68.868 -0.777 0.000 0.892 56 T HN 0.283 nan 8.240 nan 0.000 0.417 57 F N 1.884 121.847 119.950 0.020 0.000 2.098 57 F HA 0.202 4.729 4.527 0.000 0.000 0.294 57 F C 3.304 179.116 175.800 0.019 0.000 1.107 57 F CA 0.814 58.825 58.000 0.018 0.000 1.234 57 F CB -1.269 37.745 39.000 0.022 0.000 1.002 57 F HN 0.227 nan 8.300 nan 0.000 0.472 58 S N 0.085 115.911 115.700 0.209 0.000 2.374 58 S HA -0.288 4.182 4.470 0.000 0.000 0.227 58 S C 2.255 176.897 174.600 0.071 0.000 1.037 58 S CA 1.841 60.115 58.200 0.123 0.000 1.024 58 S CB -0.424 62.838 63.200 0.103 0.000 0.861 58 S HN 0.386 nan 8.310 nan 0.000 0.456 59 K N 0.100 120.528 120.400 0.045 0.000 2.009 59 K HA -0.145 4.175 4.320 0.000 0.000 0.210 59 K C 2.153 178.767 176.600 0.023 0.000 1.049 59 K CA 1.720 58.019 56.287 0.021 0.000 0.929 59 K CB -0.477 32.023 32.500 -0.000 0.000 0.714 59 K HN 0.368 nan 8.250 nan 0.000 0.440 60 L N 1.803 123.047 121.223 0.034 0.000 2.081 60 L HA -0.201 4.139 4.340 0.000 0.000 0.212 60 L C 2.554 179.443 176.870 0.032 0.000 1.080 60 L CA 1.768 56.628 54.840 0.033 0.000 0.754 60 L CB -0.492 41.599 42.059 0.054 0.000 0.893 60 L HN 0.242 nan 8.230 nan 0.000 0.433 61 R N -0.677 119.849 120.500 0.044 0.000 2.052 61 R HA -0.162 4.178 4.340 0.000 0.000 0.226 61 R C 2.311 178.620 176.300 0.014 0.000 1.145 61 R CA 1.540 57.659 56.100 0.030 0.000 0.952 61 R CB -0.433 29.892 30.300 0.041 0.000 0.847 61 R HN 0.462 nan 8.270 nan 0.000 0.431 62 E N -0.050 120.160 120.200 0.017 0.000 2.110 62 E HA -0.177 4.173 4.350 0.000 0.000 0.193 62 E C 1.851 178.451 176.600 -0.000 0.000 0.988 62 E CA 1.127 57.531 56.400 0.006 0.000 0.804 62 E CB 0.246 29.952 29.700 0.009 0.000 0.745 62 E HN 0.364 nan 8.360 nan 0.000 0.458 63 Q N -0.341 119.460 119.800 0.002 0.000 2.472 63 Q HA -0.048 4.292 4.340 0.000 0.000 0.208 63 Q C 1.197 177.191 176.000 -0.010 0.000 0.958 63 Q CA 0.358 56.158 55.803 -0.004 0.000 0.932 63 Q CB 0.339 29.076 28.738 -0.003 0.000 1.007 63 Q HN 0.232 nan 8.270 nan 0.000 0.508 64 L N 0.087 121.304 121.223 -0.009 0.000 2.653 64 L HA 0.238 4.578 4.340 0.000 0.000 0.231 64 L C 1.587 178.442 176.870 -0.025 0.000 1.153 64 L CA 0.337 55.166 54.840 -0.019 0.000 0.933 64 L CB -0.114 41.936 42.059 -0.015 0.000 1.175 64 L HN 0.048 nan 8.230 nan 0.000 0.473 65 G N 0.441 109.229 108.800 -0.020 0.000 2.471 65 G HA2 -0.095 3.865 3.960 0.000 0.000 0.219 65 G HA3 -0.095 3.865 3.960 0.000 0.000 0.219 65 G C -0.649 174.241 174.900 -0.018 0.000 1.125 65 G CA 0.404 45.490 45.100 -0.022 0.000 0.775 65 G HN 0.416 nan 8.290 nan 0.000 0.548 66 P HA -0.062 nan 4.420 nan 0.000 0.234 66 P C 1.890 179.181 177.300 -0.015 0.000 1.162 66 P CA 0.372 63.466 63.100 -0.011 0.000 0.759 66 P CB 0.070 31.758 31.700 -0.020 0.000 0.813 67 V N 0.855 120.749 119.914 -0.033 0.000 2.214 67 V HA -0.238 3.882 4.120 0.000 0.000 0.245 67 V C 2.541 178.699 176.094 0.107 0.000 1.047 67 V CA 3.133 65.406 62.300 -0.044 0.000 0.998 67 V CB -1.542 30.261 31.823 -0.035 0.000 0.633 67 V HN 0.171 nan 8.190 nan 0.000 0.446 68 T N -0.997 113.623 114.554 0.111 0.000 2.881 68 T HA -0.234 4.116 4.350 0.000 0.000 0.270 68 T C 1.815 176.645 174.700 0.218 0.000 1.068 68 T CA 2.175 64.388 62.100 0.189 0.000 1.131 68 T CB -0.286 68.544 68.868 -0.064 0.000 0.871 68 T HN 0.748 nan 8.240 nan 0.000 0.479 69 Q N 0.263 120.138 119.800 0.125 0.000 1.917 69 Q HA -0.130 4.210 4.340 0.000 0.000 0.205 69 Q C 2.224 178.316 176.000 0.154 0.000 0.988 69 Q CA 1.787 57.656 55.803 0.110 0.000 0.851 69 Q CB -0.229 28.545 28.738 0.058 0.000 0.916 69 Q HN 0.612 nan 8.270 nan 0.000 0.424 70 E N -0.554 119.730 120.200 0.140 0.000 2.153 70 E HA -0.142 4.208 4.350 0.000 0.000 0.194 70 E C 1.877 178.689 176.600 0.354 0.000 0.988 70 E CA 0.651 57.158 56.400 0.179 0.000 0.811 70 E CB -0.006 29.759 29.700 0.108 0.000 0.746 70 E HN 0.283 nan 8.360 nan 0.000 0.466 71 F N 0.211 120.229 119.950 0.113 0.000 2.090 71 F HA -0.065 4.462 4.527 -0.000 0.000 0.281 71 F C 2.275 178.161 175.800 0.144 0.000 1.157 71 F CA 0.260 58.331 58.000 0.118 0.000 1.130 71 F CB -1.268 37.828 39.000 0.159 0.000 1.034 71 F HN 0.112 nan 8.300 nan 0.000 0.491 72 W N 1.351 122.779 121.300 0.213 0.000 2.290 72 W HA -0.329 4.331 4.660 0.000 0.000 0.328 72 W C 2.093 178.644 176.519 0.053 0.000 1.272 72 W CA 2.611 60.010 57.345 0.090 0.000 1.262 72 W CB -0.918 28.591 29.460 0.083 0.000 1.151 72 W HN 0.172 nan 8.180 nan 0.000 0.473 73 D N -0.829 119.753 120.400 0.304 0.000 2.263 73 D HA -0.171 4.469 4.640 0.000 0.000 0.208 73 D C 1.631 177.990 176.300 0.099 0.000 0.971 73 D CA 1.072 55.177 54.000 0.175 0.000 0.867 73 D CB -0.352 40.535 40.800 0.144 0.000 0.929 73 D HN 0.023 nan 8.370 nan 0.000 0.492 74 N N -0.493 118.264 118.700 0.096 0.000 2.250 74 N HA 0.013 4.753 4.740 0.000 0.000 0.181 74 N C 1.619 177.113 175.510 -0.027 0.000 1.017 74 N CA 0.429 53.504 53.050 0.042 0.000 0.866 74 N CB 0.009 38.535 38.487 0.064 0.000 0.985 74 N HN 0.204 nan 8.380 nan 0.000 0.429 75 L N 0.779 121.955 121.223 -0.078 0.000 1.950 75 L HA -0.075 4.265 4.340 0.000 0.000 0.210 75 L C 2.250 179.039 176.870 -0.136 0.000 1.079 75 L CA 1.212 55.944 54.840 -0.180 0.000 0.754 75 L CB -0.826 41.026 42.059 -0.343 0.000 0.889 75 L HN 0.186 nan 8.230 nan 0.000 0.433 76 E N 0.967 121.093 120.200 -0.124 0.000 2.233 76 E HA -0.307 4.043 4.350 0.000 0.000 0.199 76 E C 2.108 178.692 176.600 -0.027 0.000 1.004 76 E CA 1.643 58.005 56.400 -0.064 0.000 0.819 76 E CB 0.026 29.734 29.700 0.014 0.000 0.738 76 E HN 0.340 nan 8.360 nan 0.000 0.478 77 K N 0.078 120.470 120.400 -0.013 0.000 2.103 77 K HA -0.118 4.202 4.320 0.000 0.000 0.204 77 K C 1.911 178.500 176.600 -0.019 0.000 1.052 77 K CA 1.290 57.575 56.287 -0.003 0.000 0.945 77 K CB 0.148 32.655 32.500 0.012 0.000 0.722 77 K HN 0.119 nan 8.250 nan 0.000 0.443 78 E N -0.617 119.560 120.200 -0.038 0.000 2.127 78 E HA -0.048 4.302 4.350 0.000 0.000 0.191 78 E C 1.863 178.431 176.600 -0.053 0.000 0.964 78 E CA 0.910 57.284 56.400 -0.044 0.000 0.832 78 E CB 0.135 29.802 29.700 -0.055 0.000 0.790 78 E HN 0.263 nan 8.360 nan 0.000 0.465 79 T N 1.654 116.164 114.554 -0.073 0.000 2.502 79 T HA -0.242 4.108 4.350 0.000 0.000 0.258 79 T C 1.826 176.495 174.700 -0.052 0.000 1.146 79 T CA 1.640 63.693 62.100 -0.078 0.000 1.208 79 T CB -0.412 68.391 68.868 -0.109 0.000 0.864 79 T HN 0.182 nan 8.240 nan 0.000 0.402 80 E N 0.308 120.482 120.200 -0.043 0.000 2.204 80 E HA -0.068 4.282 4.350 0.000 0.000 0.195 80 E C 2.331 178.919 176.600 -0.019 0.000 0.990 80 E CA 0.716 57.101 56.400 -0.025 0.000 0.821 80 E CB -0.410 29.282 29.700 -0.014 0.000 0.750 80 E HN 0.541 nan 8.360 nan 0.000 0.477 81 G N 0.345 109.132 108.800 -0.021 0.000 2.443 81 G HA2 -0.186 3.774 3.960 0.000 0.000 0.219 81 G HA3 -0.186 3.774 3.960 0.000 0.000 0.219 81 G C 1.389 176.279 174.900 -0.017 0.000 1.131 81 G CA 0.358 45.449 45.100 -0.015 0.000 0.775 81 G HN 0.185 nan 8.290 nan 0.000 0.547 82 L N -0.787 120.422 121.223 -0.024 0.000 2.515 82 L HA 0.256 4.596 4.340 0.000 0.000 0.223 82 L C 2.640 179.497 176.870 -0.021 0.000 1.079 82 L CA 0.042 54.868 54.840 -0.023 0.000 0.857 82 L CB -0.095 41.946 42.059 -0.029 0.000 1.050 82 L HN 0.148 nan 8.230 nan 0.000 0.476 83 R N 0.686 121.172 120.500 -0.023 0.000 2.148 83 R HA -0.191 4.149 4.340 0.000 0.000 0.227 83 R C 2.133 178.425 176.300 -0.014 0.000 1.103 83 R CA 1.384 57.472 56.100 -0.020 0.000 0.983 83 R CB 0.027 30.313 30.300 -0.022 0.000 0.874 83 R HN 0.384 nan 8.270 nan 0.000 0.451 84 Q N 0.180 119.973 119.800 -0.012 0.000 2.163 84 Q HA -0.146 4.194 4.340 0.000 0.000 0.198 84 Q C 1.642 177.638 176.000 -0.007 0.000 0.954 84 Q CA 1.272 57.070 55.803 -0.007 0.000 0.851 84 Q CB 0.157 28.892 28.738 -0.005 0.000 0.928 84 Q HN 0.417 nan 8.270 nan 0.000 0.459 85 E N -0.527 119.668 120.200 -0.009 0.000 2.106 85 E HA -0.161 4.189 4.350 0.000 0.000 0.192 85 E C 1.846 178.440 176.600 -0.009 0.000 0.984 85 E CA 0.953 57.349 56.400 -0.008 0.000 0.806 85 E CB 0.207 29.901 29.700 -0.010 0.000 0.750 85 E HN 0.315 nan 8.360 nan 0.000 0.458 86 M N 0.141 119.734 119.600 -0.011 0.000 2.160 86 M HA -0.091 4.389 4.480 0.000 0.000 0.264 86 M C 2.545 178.839 176.300 -0.009 0.000 1.073 86 M CA 1.485 56.779 55.300 -0.011 0.000 1.142 86 M CB -1.013 31.579 32.600 -0.014 0.000 1.358 86 M HN 0.124 nan 8.290 nan 0.000 0.422 87 S N -0.430 115.265 115.700 -0.008 0.000 2.419 87 S HA -0.169 4.301 4.470 0.000 0.000 0.233 87 S C 2.024 176.622 174.600 -0.003 0.000 1.016 87 S CA 1.333 59.529 58.200 -0.006 0.000 0.974 87 S CB -0.394 62.803 63.200 -0.005 0.000 0.786 87 S HN 0.483 nan 8.310 nan 0.000 0.492 88 K N 0.826 121.224 120.400 -0.003 0.000 2.262 88 K HA -0.002 4.318 4.320 0.000 0.000 0.200 88 K C 1.897 178.496 176.600 -0.002 0.000 1.049 88 K CA 0.903 57.189 56.287 -0.002 0.000 0.979 88 K CB -0.159 32.340 32.500 -0.001 0.000 0.773 88 K HN 0.381 nan 8.250 nan 0.000 0.474 89 D N 0.785 121.183 120.400 -0.004 0.000 2.183 89 D HA -0.140 4.500 4.640 0.000 0.000 0.203 89 D C 1.938 178.236 176.300 -0.003 0.000 0.969 89 D CA 0.745 54.743 54.000 -0.004 0.000 0.842 89 D CB 0.301 41.097 40.800 -0.006 0.000 0.957 89 D HN 0.202 nan 8.370 nan 0.000 0.484 90 L N 1.089 122.310 121.223 -0.003 0.000 2.109 90 L HA -0.049 4.291 4.340 0.000 0.000 0.207 90 L C 2.127 178.997 176.870 0.001 0.000 1.086 90 L CA 1.604 56.442 54.840 -0.003 0.000 0.760 90 L CB -0.646 41.410 42.059 -0.005 0.000 0.910 90 L HN -0.201 nan 8.230 nan 0.000 0.437 91 E N 0.746 120.946 120.200 0.001 0.000 2.035 91 E HA -0.299 4.051 4.350 0.000 0.000 0.204 91 E C 2.027 178.631 176.600 0.007 0.000 1.025 91 E CA 2.314 58.717 56.400 0.004 0.000 0.835 91 E CB -0.350 29.352 29.700 0.004 0.000 0.764 91 E HN 0.689 nan 8.360 nan 0.000 0.457 92 E N -0.488 119.716 120.200 0.006 0.000 2.136 92 E HA -0.256 4.094 4.350 0.000 0.000 0.202 92 E C 2.167 178.774 176.600 0.010 0.000 1.019 92 E CA 1.646 58.051 56.400 0.008 0.000 0.819 92 E CB -0.247 29.456 29.700 0.005 0.000 0.739 92 E HN 0.156 nan 8.360 nan 0.000 0.458 93 V N 1.482 121.401 119.914 0.008 0.000 2.214 93 V HA -0.288 3.832 4.120 0.000 0.000 0.245 93 V C 2.261 178.365 176.094 0.017 0.000 1.047 93 V CA 1.916 64.222 62.300 0.010 0.000 0.998 93 V CB -0.514 31.311 31.823 0.005 0.000 0.633 93 V HN 0.181 nan 8.190 nan 0.000 0.446 94 K N -0.244 120.164 120.400 0.013 0.000 2.228 94 K HA -0.225 4.095 4.320 0.000 0.000 0.205 94 K C 2.144 178.758 176.600 0.023 0.000 1.045 94 K CA 1.496 57.793 56.287 0.016 0.000 0.931 94 K CB -0.329 32.177 32.500 0.010 0.000 0.727 94 K HN 0.526 nan 8.250 nan 0.000 0.458 95 A N 1.083 123.916 122.820 0.021 0.000 1.898 95 A HA -0.095 4.225 4.320 0.000 0.000 0.214 95 A C 1.635 179.239 177.584 0.032 0.000 1.183 95 A CA 1.074 53.125 52.037 0.023 0.000 0.622 95 A CB -0.072 18.939 19.000 0.017 0.000 0.824 95 A HN 0.154 nan 8.150 nan 0.000 0.444 96 K N -0.415 120.004 120.400 0.032 0.000 2.525 96 K HA 0.131 4.451 4.320 0.000 0.000 0.192 96 K C 0.778 177.417 176.600 0.066 0.000 1.029 96 K CA 0.630 56.941 56.287 0.040 0.000 1.029 96 K CB 0.186 32.702 32.500 0.026 0.000 0.814 96 K HN 0.381 nan 8.250 nan 0.000 0.503 97 V N -1.158 118.801 119.914 0.075 0.000 3.251 97 V HA -0.094 4.026 4.120 0.000 0.000 0.239 97 V C 1.804 177.966 176.094 0.115 0.000 1.332 97 V CA 0.167 62.542 62.300 0.126 0.000 1.224 97 V CB 0.202 32.088 31.823 0.106 0.000 1.004 97 V HN 0.079 nan 8.190 nan 0.000 0.464 98 Q N 2.510 122.345 119.800 0.059 0.000 2.007 98 Q HA -0.232 4.108 4.340 0.000 0.000 0.214 98 Q C -0.198 175.809 176.000 0.012 0.000 1.031 98 Q CA 3.429 59.249 55.803 0.029 0.000 0.886 98 Q CB -1.869 26.882 28.738 0.022 0.000 0.992 98 Q HN 0.451 nan 8.270 nan 0.000 0.415 99 P HA -0.220 nan 4.420 nan 0.000 0.216 99 P C 1.181 178.466 177.300 -0.026 0.000 1.150 99 P CA 1.945 65.054 63.100 0.014 0.000 0.843 99 P CB -0.487 31.239 31.700 0.043 0.000 0.787 100 Y N 2.156 122.477 120.300 0.035 0.000 2.070 100 Y HA -0.202 4.348 4.550 0.000 0.000 0.279 100 Y C 2.519 178.457 175.900 0.064 0.000 1.134 100 Y CA 1.544 59.669 58.100 0.042 0.000 1.113 100 Y CB -1.458 37.020 38.460 0.031 0.000 0.981 100 Y HN -0.185 nan 8.280 nan 0.000 0.487 101 L N 0.970 121.910 121.223 -0.472 0.000 1.997 101 L HA -0.277 4.063 4.340 0.000 0.000 0.216 101 L C 2.016 178.742 176.870 -0.240 0.000 1.074 101 L CA 2.695 57.333 54.840 -0.337 0.000 0.763 101 L CB -1.490 40.519 42.059 -0.082 0.000 0.890 101 L HN 0.267 nan 8.230 nan 0.000 0.434 102 D N -0.042 120.272 120.400 -0.143 0.000 2.242 102 D HA -0.329 4.311 4.640 0.000 0.000 0.190 102 D C 1.873 178.134 176.300 -0.064 0.000 1.012 102 D CA 1.817 55.781 54.000 -0.060 0.000 0.875 102 D CB -0.439 40.332 40.800 -0.047 0.000 0.922 102 D HN 0.709 nan 8.370 nan 0.000 0.448 103 D N -0.556 119.738 120.400 -0.175 0.000 2.204 103 D HA -0.249 4.391 4.640 0.000 0.000 0.189 103 D C 2.072 178.336 176.300 -0.059 0.000 1.006 103 D CA 1.086 55.000 54.000 -0.143 0.000 0.855 103 D CB -0.851 39.782 40.800 -0.278 0.000 0.946 103 D HN 0.268 nan 8.370 nan 0.000 0.448 104 F N 0.987 120.822 119.950 -0.192 0.000 2.120 104 F HA -0.211 4.316 4.527 -0.000 0.000 0.300 104 F C 2.578 178.385 175.800 0.011 0.000 1.095 104 F CA 1.894 59.847 58.000 -0.078 0.000 1.249 104 F CB -0.436 38.509 39.000 -0.092 0.000 0.995 104 F HN 0.090 nan 8.300 nan 0.000 0.480 105 Q N -0.021 119.934 119.800 0.259 0.000 2.077 105 Q HA -0.312 4.028 4.340 0.000 0.000 0.206 105 Q C 2.345 178.408 176.000 0.105 0.000 0.989 105 Q CA 2.178 58.126 55.803 0.241 0.000 0.853 105 Q CB -0.395 28.440 28.738 0.162 0.000 0.907 105 Q HN 0.436 nan 8.270 nan 0.000 0.418 106 K N 0.481 120.893 120.400 0.020 0.000 2.209 106 K HA -0.147 4.173 4.320 0.000 0.000 0.204 106 K C 1.811 178.375 176.600 -0.060 0.000 1.048 106 K CA 0.828 57.104 56.287 -0.018 0.000 0.940 106 K CB 0.227 32.712 32.500 -0.026 0.000 0.729 106 K HN -0.049 nan 8.250 nan 0.000 0.451 107 K N 0.128 120.435 120.400 -0.154 0.000 2.057 107 K HA -0.177 4.143 4.320 0.000 0.000 0.207 107 K C 1.775 178.268 176.600 -0.180 0.000 1.049 107 K CA 1.051 57.173 56.287 -0.276 0.000 0.931 107 K CB -0.461 31.671 32.500 -0.614 0.000 0.714 107 K HN 0.359 nan 8.250 nan 0.000 0.440 108 W N 2.982 124.068 121.300 -0.357 0.000 2.381 108 W HA -0.122 4.538 4.660 -0.000 0.000 0.301 108 W C 1.803 178.262 176.519 -0.099 0.000 1.205 108 W CA 1.084 58.321 57.345 -0.179 0.000 1.285 108 W CB -0.385 29.061 29.460 -0.023 0.000 1.133 108 W HN 0.116 nan 8.180 nan 0.000 0.521 109 Q N 0.267 120.079 119.800 0.020 0.000 2.197 109 Q HA -0.251 4.089 4.340 0.000 0.000 0.207 109 Q C 1.978 177.946 176.000 -0.054 0.000 0.984 109 Q CA 2.107 57.856 55.803 -0.090 0.000 0.869 109 Q CB -0.642 28.059 28.738 -0.062 0.000 0.906 109 Q HN 0.585 nan 8.270 nan 0.000 0.426 110 E N 0.392 120.578 120.200 -0.023 0.000 2.015 110 E HA -0.168 4.182 4.350 0.000 0.000 0.191 110 E C 1.736 178.341 176.600 0.009 0.000 0.991 110 E CA 0.823 57.214 56.400 -0.016 0.000 0.802 110 E CB 0.274 29.956 29.700 -0.029 0.000 0.759 110 E HN 0.219 nan 8.360 nan 0.000 0.447 111 E N 0.410 120.633 120.200 0.039 0.000 2.077 111 E HA -0.217 4.133 4.350 0.000 0.000 0.193 111 E C 2.010 178.656 176.600 0.077 0.000 0.989 111 E CA 0.897 57.339 56.400 0.070 0.000 0.800 111 E CB -0.432 29.335 29.700 0.112 0.000 0.746 111 E HN 0.275 nan 8.360 nan 0.000 0.452 112 M N 1.695 121.319 119.600 0.040 0.000 2.352 112 M HA -0.225 4.255 4.480 0.000 0.000 0.260 112 M C 1.870 178.195 176.300 0.042 0.000 1.068 112 M CA 1.733 57.021 55.300 -0.021 0.000 1.082 112 M CB -0.559 31.912 32.600 -0.215 0.000 1.262 112 M HN -0.064 nan 8.290 nan 0.000 0.444 113 E N -0.259 119.943 120.200 0.003 0.000 2.070 113 E HA -0.238 4.112 4.350 0.000 0.000 0.197 113 E C 2.080 178.708 176.600 0.046 0.000 1.004 113 E CA 1.697 58.106 56.400 0.014 0.000 0.805 113 E CB -0.927 28.767 29.700 -0.009 0.000 0.744 113 E HN 0.511 nan 8.360 nan 0.000 0.451 114 L N 0.441 121.699 121.223 0.058 0.000 2.013 114 L HA -0.240 4.100 4.340 0.000 0.000 0.212 114 L C 2.398 179.328 176.870 0.100 0.000 1.073 114 L CA 1.837 56.716 54.840 0.065 0.000 0.753 114 L CB -0.852 41.247 42.059 0.066 0.000 0.890 114 L HN 0.174 nan 8.230 nan 0.000 0.432 115 Y N 0.126 120.428 120.300 0.004 0.000 2.163 115 Y HA -0.235 4.315 4.550 -0.000 0.000 0.288 115 Y C 2.807 178.706 175.900 -0.001 0.000 1.136 115 Y CA 1.944 60.050 58.100 0.009 0.000 1.147 115 Y CB -0.279 38.195 38.460 0.024 0.000 0.987 115 Y HN 0.169 nan 8.280 nan 0.000 0.509 116 R N -0.052 120.550 120.500 0.170 0.000 2.261 116 R HA -0.201 4.139 4.340 0.000 0.000 0.236 116 R C 1.780 178.047 176.300 -0.054 0.000 1.141 116 R CA 1.557 57.683 56.100 0.044 0.000 1.001 116 R CB 0.024 30.362 30.300 0.064 0.000 0.866 116 R HN 0.408 nan 8.270 nan 0.000 0.468 117 Q N 0.103 119.874 119.800 -0.048 0.000 2.159 117 Q HA -0.056 4.284 4.340 0.000 0.000 0.194 117 Q C 1.815 177.761 176.000 -0.089 0.000 0.968 117 Q CA 1.127 56.897 55.803 -0.055 0.000 0.837 117 Q CB -0.405 28.320 28.738 -0.023 0.000 0.920 117 Q HN 0.036 nan 8.270 nan 0.000 0.485 118 K N 0.814 121.152 120.400 -0.102 0.000 2.113 118 K HA -0.099 4.221 4.320 0.000 0.000 0.208 118 K C 1.836 178.338 176.600 -0.162 0.000 1.047 118 K CA 1.224 57.445 56.287 -0.111 0.000 0.928 118 K CB -0.354 32.090 32.500 -0.093 0.000 0.716 118 K HN 0.048 nan 8.250 nan 0.000 0.446 119 V N 0.975 120.724 119.914 -0.276 0.000 2.488 119 V HA -0.116 4.004 4.120 0.000 0.000 0.246 119 V C 2.201 178.197 176.094 -0.164 0.000 1.046 119 V CA 1.427 63.557 62.300 -0.284 0.000 1.053 119 V CB -0.461 31.054 31.823 -0.513 0.000 0.679 119 V HN 0.335 nan 8.190 nan 0.000 0.458 120 E N 0.216 120.336 120.200 -0.134 0.000 2.164 120 E HA -0.254 4.096 4.350 0.000 0.000 0.206 120 E C 0.172 176.736 176.600 -0.060 0.000 1.032 120 E CA 2.464 58.816 56.400 -0.080 0.000 0.832 120 E CB -1.408 28.255 29.700 -0.061 0.000 0.742 120 E HN 0.509 nan 8.360 nan 0.000 0.460 121 P HA -0.086 nan 4.420 nan 0.000 0.217 121 P C 1.606 178.882 177.300 -0.041 0.000 1.151 121 P CA 0.951 64.024 63.100 -0.044 0.000 0.828 121 P CB -0.178 31.496 31.700 -0.042 0.000 0.788 122 L N -0.893 120.300 121.223 -0.051 0.000 2.191 122 L HA -0.116 4.224 4.340 0.000 0.000 0.212 122 L C 2.750 179.600 176.870 -0.034 0.000 1.103 122 L CA 1.223 56.038 54.840 -0.042 0.000 0.769 122 L CB -0.940 41.087 42.059 -0.054 0.000 0.908 122 L HN -0.053 nan 8.230 nan 0.000 0.438 123 R N 1.311 121.788 120.500 -0.039 0.000 2.088 123 R HA -0.211 4.129 4.340 0.000 0.000 0.232 123 R C 2.438 178.727 176.300 -0.019 0.000 1.136 123 R CA 1.870 57.953 56.100 -0.028 0.000 0.926 123 R CB -0.408 29.874 30.300 -0.030 0.000 0.837 123 R HN 0.303 nan 8.270 nan 0.000 0.429 124 A N 1.339 124.147 122.820 -0.020 0.000 1.948 124 A HA -0.267 4.053 4.320 0.000 0.000 0.220 124 A C 2.084 179.660 177.584 -0.012 0.000 1.177 124 A CA 1.937 53.965 52.037 -0.015 0.000 0.636 124 A CB -0.816 18.174 19.000 -0.017 0.000 0.815 124 A HN 0.737 nan 8.150 nan 0.000 0.449 125 E N -0.145 120.045 120.200 -0.015 0.000 2.160 125 E HA -0.185 4.165 4.350 0.000 0.000 0.195 125 E C 1.672 178.267 176.600 -0.008 0.000 0.991 125 E CA 1.490 57.883 56.400 -0.013 0.000 0.810 125 E CB -0.177 29.514 29.700 -0.015 0.000 0.742 125 E HN 0.691 nan 8.360 nan 0.000 0.466 126 L N -0.052 121.166 121.223 -0.008 0.000 2.408 126 L HA 0.085 4.425 4.340 0.000 0.000 0.215 126 L C 2.734 179.605 176.870 0.002 0.000 1.081 126 L CA 0.113 54.951 54.840 -0.002 0.000 0.840 126 L CB -0.313 41.744 42.059 -0.003 0.000 1.002 126 L HN 0.118 nan 8.230 nan 0.000 0.468 127 Q N 1.229 121.028 119.800 -0.001 0.000 1.890 127 Q HA -0.258 4.082 4.340 0.000 0.000 0.208 127 Q C 2.062 178.067 176.000 0.009 0.000 0.982 127 Q CA 1.985 57.791 55.803 0.004 0.000 0.856 127 Q CB -0.012 28.726 28.738 -0.001 0.000 0.915 127 Q HN 0.424 nan 8.270 nan 0.000 0.427 128 E N -0.877 119.325 120.200 0.003 0.000 2.150 128 E HA -0.125 4.225 4.350 0.000 0.000 0.193 128 E C 1.795 178.397 176.600 0.003 0.000 0.985 128 E CA 0.854 57.255 56.400 0.003 0.000 0.814 128 E CB -0.325 29.370 29.700 -0.009 0.000 0.752 128 E HN 0.589 nan 8.360 nan 0.000 0.466 129 G N 0.609 109.409 108.800 0.001 0.000 2.469 129 G HA2 -0.308 3.652 3.960 0.000 0.000 0.220 129 G HA3 -0.308 3.652 3.960 0.000 0.000 0.220 129 G C 1.507 176.414 174.900 0.010 0.000 1.136 129 G CA 1.005 46.106 45.100 0.002 0.000 0.759 129 G HN 0.412 nan 8.290 nan 0.000 0.562 130 A N 0.560 123.390 122.820 0.016 0.000 1.871 130 A HA 0.202 4.522 4.320 0.000 0.000 0.211 130 A C 2.335 179.945 177.584 0.043 0.000 1.207 130 A CA 1.209 53.261 52.037 0.024 0.000 0.620 130 A CB -0.364 18.648 19.000 0.020 0.000 0.860 130 A HN 0.274 nan 8.150 nan 0.000 0.450 131 R N -0.313 120.221 120.500 0.056 0.000 2.196 131 R HA -0.255 4.085 4.340 0.000 0.000 0.259 131 R C 2.439 178.839 176.300 0.166 0.000 1.154 131 R CA 2.069 58.237 56.100 0.114 0.000 0.976 131 R CB -0.455 29.915 30.300 0.116 0.000 0.888 131 R HN 0.574 nan 8.270 nan 0.000 0.453 132 Q N 0.734 120.581 119.800 0.079 0.000 1.975 132 Q HA -0.164 4.176 4.340 0.000 0.000 0.205 132 Q C 2.028 178.076 176.000 0.081 0.000 0.990 132 Q CA 1.612 57.444 55.803 0.049 0.000 0.845 132 Q CB -0.291 28.444 28.738 -0.004 0.000 0.913 132 Q HN 0.416 nan 8.270 nan 0.000 0.420 133 K N 0.523 120.954 120.400 0.051 0.000 2.218 133 K HA -0.104 4.216 4.320 0.000 0.000 0.205 133 K C 2.222 178.854 176.600 0.053 0.000 1.046 133 K CA 0.898 57.211 56.287 0.043 0.000 0.933 133 K CB -0.182 32.334 32.500 0.026 0.000 0.728 133 K HN 0.203 nan 8.250 nan 0.000 0.454 134 L N -0.489 120.773 121.223 0.065 0.000 2.095 134 L HA -0.098 4.242 4.340 0.000 0.000 0.204 134 L C 2.516 179.418 176.870 0.053 0.000 1.080 134 L CA 0.907 55.774 54.840 0.044 0.000 0.759 134 L CB -0.866 41.211 42.059 0.029 0.000 0.914 134 L HN 0.274 nan 8.230 nan 0.000 0.439 135 H N 1.190 120.260 119.070 -0.000 0.000 2.253 135 H HA -0.182 4.374 4.556 0.000 0.000 0.296 135 H C 2.176 177.504 175.328 -0.000 0.000 1.074 135 H CA 2.266 58.314 56.048 -0.000 0.000 1.263 135 H CB 0.118 29.880 29.762 -0.001 0.000 1.363 135 H HN 0.400 nan 8.280 nan 0.000 0.489 136 E N 0.252 120.546 120.200 0.156 0.000 2.048 136 E HA -0.230 4.120 4.350 0.000 0.000 0.202 136 E C 2.325 178.955 176.600 0.050 0.000 1.021 136 E CA 1.259 57.707 56.400 0.081 0.000 0.825 136 E CB -0.317 29.414 29.700 0.051 0.000 0.756 136 E HN 0.130 nan 8.360 nan 0.000 0.454 137 L N 1.575 122.822 121.223 0.039 0.000 1.987 137 L HA -0.366 3.974 4.340 0.000 0.000 0.230 137 L C 2.463 179.339 176.870 0.010 0.000 1.089 137 L CA 2.272 57.124 54.840 0.020 0.000 0.802 137 L CB -0.877 41.191 42.059 0.014 0.000 0.905 137 L HN 0.183 nan 8.230 nan 0.000 0.441 138 Q N -1.161 118.638 119.800 -0.002 0.000 2.133 138 Q HA -0.288 4.052 4.340 0.000 0.000 0.208 138 Q C 2.281 178.279 176.000 -0.003 0.000 0.991 138 Q CA 2.239 58.033 55.803 -0.015 0.000 0.867 138 Q CB -0.272 28.438 28.738 -0.048 0.000 0.911 138 Q HN 0.661 nan 8.270 nan 0.000 0.417 139 E N 0.256 120.463 120.200 0.012 0.000 2.150 139 E HA -0.176 4.174 4.350 0.000 0.000 0.193 139 E C 1.323 177.932 176.600 0.015 0.000 0.985 139 E CA 0.785 57.196 56.400 0.019 0.000 0.814 139 E CB 0.095 29.817 29.700 0.037 0.000 0.752 139 E HN 0.152 nan 8.360 nan 0.000 0.466 140 K N 0.369 120.778 120.400 0.015 0.000 2.505 140 K HA 0.074 4.394 4.320 0.000 0.000 0.192 140 K C 1.352 177.957 176.600 0.008 0.000 1.025 140 K CA -0.049 56.245 56.287 0.012 0.000 1.086 140 K CB 0.236 32.744 32.500 0.013 0.000 0.840 140 K HN 0.150 nan 8.250 nan 0.000 0.514 141 L N 0.191 121.417 121.223 0.006 0.000 2.693 141 L HA 0.067 4.407 4.340 0.000 0.000 0.235 141 L C 1.640 178.511 176.870 0.002 0.000 1.127 141 L CA 0.081 54.923 54.840 0.003 0.000 0.914 141 L CB 0.443 42.502 42.059 -0.001 0.000 1.193 141 L HN 0.149 nan 8.230 nan 0.000 0.502 142 S N -0.225 115.477 115.700 0.003 0.000 2.481 142 S HA 0.032 4.502 4.470 0.000 0.000 0.231 142 S C -0.297 174.305 174.600 0.004 0.000 0.996 142 S CA 0.061 58.263 58.200 0.003 0.000 0.942 142 S CB -1.048 62.154 63.200 0.004 0.000 0.768 142 S HN 0.262 nan 8.310 nan 0.000 0.520 143 P HA -0.029 nan 4.420 nan 0.000 0.218 143 P C 1.160 178.463 177.300 0.005 0.000 1.149 143 P CA 0.706 63.809 63.100 0.005 0.000 0.817 143 P CB -0.194 31.510 31.700 0.005 0.000 0.785 144 L N -0.203 121.023 121.223 0.005 0.000 2.265 144 L HA -0.040 4.300 4.340 0.000 0.000 0.215 144 L C 2.667 179.541 176.870 0.006 0.000 1.117 144 L CA 1.548 56.391 54.840 0.006 0.000 0.782 144 L CB -2.316 39.746 42.059 0.004 0.000 0.914 144 L HN 0.028 nan 8.230 nan 0.000 0.441 145 G N -0.562 108.241 108.800 0.005 0.000 2.637 145 G HA2 -0.297 3.663 3.960 0.000 0.000 0.215 145 G HA3 -0.297 3.663 3.960 0.000 0.000 0.215 145 G C 1.450 176.354 174.900 0.005 0.000 1.289 145 G CA 0.633 45.735 45.100 0.004 0.000 0.816 145 G HN 0.431 nan 8.290 nan 0.000 0.580 146 E N 0.198 120.401 120.200 0.004 0.000 2.219 146 E HA -0.164 4.186 4.350 0.000 0.000 0.198 146 E C 2.180 178.784 176.600 0.007 0.000 0.998 146 E CA 1.269 57.672 56.400 0.004 0.000 0.818 146 E CB -0.066 29.636 29.700 0.003 0.000 0.741 146 E HN 0.650 nan 8.360 nan 0.000 0.477 147 E N 0.192 120.397 120.200 0.008 0.000 2.004 147 E HA -0.177 4.173 4.350 0.000 0.000 0.194 147 E C 2.080 178.690 176.600 0.016 0.000 0.981 147 E CA 0.977 57.383 56.400 0.011 0.000 0.842 147 E CB -0.195 29.511 29.700 0.010 0.000 0.796 147 E HN 0.210 nan 8.360 nan 0.000 0.477 148 M N 0.917 120.526 119.600 0.015 0.000 2.352 148 M HA -0.346 4.134 4.480 0.000 0.000 0.260 148 M C 2.453 178.767 176.300 0.022 0.000 1.068 148 M CA 2.060 57.372 55.300 0.019 0.000 1.082 148 M CB -0.262 32.347 32.600 0.014 0.000 1.262 148 M HN -0.000 nan 8.290 nan 0.000 0.444 149 R N 0.001 120.511 120.500 0.016 0.000 2.148 149 R HA -0.244 4.096 4.340 0.000 0.000 0.230 149 R C 1.712 178.020 176.300 0.013 0.000 1.120 149 R CA 2.858 58.966 56.100 0.014 0.000 0.902 149 R CB -0.756 29.548 30.300 0.008 0.000 0.839 149 R HN 0.528 nan 8.270 nan 0.000 0.431 150 D N -1.056 119.348 120.400 0.008 0.000 2.228 150 D HA -0.194 4.446 4.640 0.000 0.000 0.203 150 D C 2.010 178.313 176.300 0.004 0.000 0.988 150 D CA 1.443 55.444 54.000 0.001 0.000 0.864 150 D CB 0.035 40.835 40.800 -0.001 0.000 0.928 150 D HN 0.231 nan 8.370 nan 0.000 0.469 151 R N 0.132 120.645 120.500 0.022 0.000 2.057 151 R HA -0.002 4.338 4.340 0.000 0.000 0.229 151 R C 2.075 178.421 176.300 0.078 0.000 1.136 151 R CA 1.399 57.525 56.100 0.044 0.000 0.952 151 R CB -0.248 30.084 30.300 0.054 0.000 0.848 151 R HN 0.107 nan 8.270 nan 0.000 0.430 152 A N 1.519 124.388 122.820 0.082 0.000 1.845 152 A HA -0.209 4.111 4.320 0.000 0.000 0.215 152 A C 2.045 179.672 177.584 0.072 0.000 1.195 152 A CA 1.627 53.733 52.037 0.114 0.000 0.616 152 A CB -0.858 18.184 19.000 0.071 0.000 0.832 152 A HN 0.557 nan 8.150 nan 0.000 0.443 153 R N -0.548 119.968 120.500 0.026 0.000 2.316 153 R HA -0.389 3.951 4.340 0.000 0.000 0.218 153 R C 2.080 178.365 176.300 -0.025 0.000 1.089 153 R CA 3.097 59.196 56.100 -0.002 0.000 0.737 153 R CB -1.243 29.047 30.300 -0.016 0.000 0.950 153 R HN 0.538 nan 8.270 nan 0.000 0.354 154 A N 0.060 122.829 122.820 -0.085 0.000 1.848 154 A HA -0.266 4.054 4.320 0.000 0.000 0.217 154 A C 1.924 179.422 177.584 -0.143 0.000 1.220 154 A CA 2.221 54.158 52.037 -0.166 0.000 0.645 154 A CB -1.429 17.391 19.000 -0.301 0.000 0.842 154 A HN 0.814 nan 8.150 nan 0.000 0.451 155 H N -0.842 118.230 119.070 0.004 0.000 2.394 155 H HA -0.129 4.427 4.556 -0.000 0.000 0.297 155 H C 1.977 177.314 175.328 0.014 0.000 1.113 155 H CA 1.525 57.579 56.048 0.011 0.000 1.277 155 H CB -0.448 29.321 29.762 0.013 0.000 1.370 155 H HN 0.249 nan 8.280 nan 0.000 0.506 156 V N 0.724 120.706 119.914 0.113 0.000 2.233 156 V HA -0.317 3.803 4.120 0.000 0.000 0.247 156 V C 2.351 178.472 176.094 0.045 0.000 1.050 156 V CA 2.193 64.535 62.300 0.069 0.000 1.010 156 V CB -0.477 31.372 31.823 0.044 0.000 0.637 156 V HN 0.597 nan 8.190 nan 0.000 0.444 157 D N 0.131 120.540 120.400 0.016 0.000 2.158 157 D HA -0.223 4.417 4.640 0.000 0.000 0.197 157 D C 2.176 178.473 176.300 -0.005 0.000 0.995 157 D CA 1.613 55.611 54.000 -0.004 0.000 0.846 157 D CB 0.076 40.859 40.800 -0.029 0.000 0.941 157 D HN 0.403 nan 8.370 nan 0.000 0.456 158 A N 1.237 124.063 122.820 0.009 0.000 1.929 158 A HA -0.230 4.090 4.320 0.000 0.000 0.221 158 A C 2.560 180.168 177.584 0.040 0.000 1.211 158 A CA 1.658 53.703 52.037 0.013 0.000 0.657 158 A CB -0.971 18.087 19.000 0.096 0.000 0.827 158 A HN 0.402 nan 8.150 nan 0.000 0.462 159 L N -1.386 119.889 121.223 0.086 0.000 2.093 159 L HA -0.165 4.175 4.340 0.000 0.000 0.208 159 L C 2.745 179.650 176.870 0.059 0.000 1.085 159 L CA 1.559 56.464 54.840 0.108 0.000 0.755 159 L CB -0.722 41.389 42.059 0.088 0.000 0.904 159 L HN 0.577 nan 8.230 nan 0.000 0.435 160 R N 0.757 121.273 120.500 0.026 0.000 2.140 160 R HA -0.244 4.096 4.340 0.000 0.000 0.250 160 R C 2.182 178.474 176.300 -0.012 0.000 1.150 160 R CA 2.629 58.732 56.100 0.007 0.000 0.966 160 R CB -0.417 29.879 30.300 -0.006 0.000 0.869 160 R HN 0.513 nan 8.270 nan 0.000 0.445 161 T N -2.551 111.977 114.554 -0.043 0.000 2.937 161 T HA -0.024 4.326 4.350 0.000 0.000 0.260 161 T C 1.713 176.351 174.700 -0.104 0.000 1.051 161 T CA 0.666 62.710 62.100 -0.094 0.000 1.141 161 T CB -0.329 68.449 68.868 -0.150 0.000 0.879 161 T HN 0.293 nan 8.240 nan 0.000 0.459 162 H N 0.533 119.562 119.070 -0.069 0.000 2.559 162 H HA 0.353 4.909 4.556 0.000 0.000 0.273 162 H C 1.729 176.965 175.328 -0.154 0.000 1.000 162 H CA 0.210 56.193 56.048 -0.107 0.000 1.195 162 H CB 0.030 29.755 29.762 -0.062 0.000 1.368 162 H HN 0.367 nan 8.280 nan 0.000 0.592 163 L N -1.461 119.774 121.223 0.019 0.000 2.488 163 L HA 0.129 4.469 4.340 0.000 0.000 0.186 163 L C 2.634 179.497 176.870 -0.011 0.000 1.124 163 L CA 0.777 55.624 54.840 0.013 0.000 0.838 163 L CB -0.617 41.476 42.059 0.056 0.000 1.107 163 L HN 0.107 nan 8.230 nan 0.000 0.494 164 A N 1.408 124.225 122.820 -0.006 0.000 1.971 164 A HA -0.270 4.050 4.320 0.000 0.000 0.231 164 A C -0.123 177.464 177.584 0.005 0.000 1.546 164 A CA 2.894 54.930 52.037 -0.001 0.000 0.716 164 A CB -2.415 16.574 19.000 -0.018 0.000 0.839 164 A HN 0.372 nan 8.150 nan 0.000 0.513 165 P HA -0.183 nan 4.420 nan 0.000 0.215 165 P C 1.158 178.528 177.300 0.117 0.000 1.157 165 P CA 1.555 64.643 63.100 -0.020 0.000 0.863 165 P CB -0.360 31.259 31.700 -0.135 0.000 0.787 166 Y N 1.136 121.451 120.300 0.025 0.000 2.181 166 Y HA -0.121 4.429 4.550 0.001 0.000 0.288 166 Y C 2.894 178.803 175.900 0.014 0.000 1.146 166 Y CA 0.437 58.548 58.100 0.019 0.000 1.164 166 Y CB -1.651 36.822 38.460 0.020 0.000 0.982 166 Y HN -0.008 nan 8.280 nan 0.000 0.515 167 S N 0.198 116.006 115.700 0.180 0.000 2.365 167 S HA -0.224 4.246 4.470 0.000 0.000 0.221 167 S C 1.703 176.352 174.600 0.082 0.000 1.037 167 S CA 1.646 59.907 58.200 0.100 0.000 1.060 167 S CB -0.554 62.687 63.200 0.068 0.000 0.974 167 S HN 0.419 nan 8.310 nan 0.000 0.427 168 D N 0.770 121.215 120.400 0.076 0.000 2.149 168 D HA -0.150 4.490 4.640 0.000 0.000 0.194 168 D C 1.979 178.319 176.300 0.066 0.000 1.001 168 D CA 1.241 55.276 54.000 0.058 0.000 0.849 168 D CB -0.336 40.493 40.800 0.049 0.000 0.939 168 D HN 0.567 nan 8.370 nan 0.000 0.449 169 E N -0.252 120.011 120.200 0.104 0.000 2.047 169 E HA -0.110 4.240 4.350 0.000 0.000 0.191 169 E C 2.245 178.872 176.600 0.046 0.000 0.987 169 E CA 0.500 56.955 56.400 0.092 0.000 0.799 169 E CB -0.055 29.740 29.700 0.158 0.000 0.752 169 E HN 0.231 nan 8.360 nan 0.000 0.449 170 L N 0.153 121.400 121.223 0.040 0.000 2.109 170 L HA -0.092 4.248 4.340 0.000 0.000 0.207 170 L C 2.668 179.546 176.870 0.014 0.000 1.086 170 L CA 0.833 55.679 54.840 0.011 0.000 0.760 170 L CB -0.227 41.834 42.059 0.003 0.000 0.910 170 L HN 0.127 nan 8.230 nan 0.000 0.437 171 R N -0.568 119.947 120.500 0.024 0.000 2.094 171 R HA -0.239 4.101 4.340 0.000 0.000 0.239 171 R C 2.256 178.565 176.300 0.015 0.000 1.137 171 R CA 1.481 57.592 56.100 0.019 0.000 0.943 171 R CB -0.443 29.870 30.300 0.023 0.000 0.850 171 R HN 0.333 nan 8.270 nan 0.000 0.433 172 Q N 0.505 120.316 119.800 0.018 0.000 2.234 172 Q HA -0.150 4.190 4.340 0.000 0.000 0.206 172 Q C 1.922 177.927 176.000 0.009 0.000 0.980 172 Q CA 1.533 57.345 55.803 0.015 0.000 0.869 172 Q CB 0.137 28.887 28.738 0.019 0.000 0.912 172 Q HN 0.367 nan 8.270 nan 0.000 0.436 173 R N -0.532 119.972 120.500 0.007 0.000 2.043 173 R HA -0.052 4.288 4.340 0.000 0.000 0.221 173 R C 2.343 178.642 176.300 -0.002 0.000 1.196 173 R CA 0.616 56.716 56.100 0.000 0.000 0.949 173 R CB -0.696 29.600 30.300 -0.006 0.000 0.838 173 R HN 0.113 nan 8.270 nan 0.000 0.446 174 L N 1.484 122.705 121.223 -0.003 0.000 2.081 174 L HA -0.204 4.136 4.340 0.000 0.000 0.212 174 L C 2.224 179.093 176.870 -0.002 0.000 1.080 174 L CA 2.019 56.857 54.840 -0.004 0.000 0.754 174 L CB -0.671 41.385 42.059 -0.004 0.000 0.893 174 L HN 0.285 nan 8.230 nan 0.000 0.433 175 A N -0.438 122.383 122.820 0.001 0.000 1.851 175 A HA -0.190 4.130 4.320 0.000 0.000 0.216 175 A C 2.467 180.052 177.584 0.001 0.000 1.195 175 A CA 2.250 54.288 52.037 0.002 0.000 0.622 175 A CB -1.395 17.607 19.000 0.004 0.000 0.831 175 A HN 0.587 nan 8.150 nan 0.000 0.444 176 A N -0.856 121.965 122.820 0.001 0.000 2.024 176 A HA -0.185 4.135 4.320 0.000 0.000 0.220 176 A C 2.206 179.790 177.584 -0.001 0.000 1.164 176 A CA 1.569 53.606 52.037 0.000 0.000 0.643 176 A CB -0.528 18.473 19.000 0.001 0.000 0.806 176 A HN 0.546 nan 8.150 nan 0.000 0.451 177 R N -0.595 119.903 120.500 -0.002 0.000 2.091 177 R HA -0.104 4.236 4.340 0.000 0.000 0.238 177 R C 1.835 178.133 176.300 -0.004 0.000 1.136 177 R CA 1.620 57.718 56.100 -0.004 0.000 0.959 177 R CB -0.419 29.877 30.300 -0.005 0.000 0.856 177 R HN 0.583 nan 8.270 nan 0.000 0.437 178 L N -0.284 120.937 121.223 -0.003 0.000 2.313 178 L HA -0.067 4.273 4.340 0.000 0.000 0.214 178 L C 2.280 179.148 176.870 -0.003 0.000 1.119 178 L CA 0.827 55.666 54.840 -0.003 0.000 0.809 178 L CB -0.386 41.671 42.059 -0.003 0.000 0.933 178 L HN 0.233 nan 8.230 nan 0.000 0.449 179 E N 1.257 121.456 120.200 -0.002 0.000 2.150 179 E HA -0.186 4.164 4.350 0.000 0.000 0.193 179 E C 2.194 178.793 176.600 -0.001 0.000 0.985 179 E CA 1.160 57.559 56.400 -0.001 0.000 0.814 179 E CB 0.067 29.767 29.700 -0.000 0.000 0.752 179 E HN 0.399 nan 8.360 nan 0.000 0.466 180 A N 0.363 123.182 122.820 -0.002 0.000 2.067 180 A HA -0.073 4.247 4.320 0.000 0.000 0.219 180 A C 1.993 179.575 177.584 -0.002 0.000 1.158 180 A CA 0.828 52.864 52.037 -0.002 0.000 0.661 180 A CB -0.397 18.602 19.000 -0.002 0.000 0.801 180 A HN 0.384 nan 8.150 nan 0.000 0.452 181 L N -0.418 120.803 121.223 -0.003 0.000 2.049 181 L HA -0.004 4.336 4.340 0.000 0.000 0.203 181 L C 2.210 179.078 176.870 -0.004 0.000 1.074 181 L CA 2.028 56.865 54.840 -0.005 0.000 0.749 181 L CB -0.550 41.506 42.059 -0.006 0.000 0.907 181 L HN 0.285 nan 8.230 nan 0.000 0.439 182 K N -0.594 119.804 120.400 -0.003 0.000 1.985 182 K HA -0.227 4.093 4.320 0.000 0.000 0.210 182 K C 2.087 178.686 176.600 -0.001 0.000 1.047 182 K CA 1.612 57.897 56.287 -0.003 0.000 0.932 182 K CB -0.332 32.166 32.500 -0.002 0.000 0.716 182 K HN 0.344 nan 8.250 nan 0.000 0.439 183 E N 1.236 121.435 120.200 -0.001 0.000 2.097 183 E HA -0.256 4.094 4.350 0.000 0.000 0.196 183 E C 1.502 178.103 176.600 0.002 0.000 1.000 183 E CA 1.433 57.834 56.400 0.000 0.000 0.804 183 E CB -0.131 29.570 29.700 0.000 0.000 0.740 183 E HN 0.240 nan 8.360 nan 0.000 0.454 184 N N -0.012 118.688 118.700 0.001 0.000 2.354 184 N HA -0.050 4.690 4.740 0.000 0.000 0.179 184 N C 1.784 177.295 175.510 0.002 0.000 1.021 184 N CA 0.941 53.992 53.050 0.002 0.000 0.887 184 N CB -0.268 38.219 38.487 -0.000 0.000 0.974 184 N HN 0.313 nan 8.380 nan 0.000 0.437 185 G N 0.306 109.106 108.800 -0.000 0.000 2.422 185 G HA2 -0.178 3.782 3.960 0.000 0.000 0.218 185 G HA3 -0.178 3.782 3.960 0.000 0.000 0.218 185 G C 1.532 176.436 174.900 0.007 0.000 1.146 185 G CA 1.007 46.107 45.100 -0.001 0.000 0.769 185 G HN 0.382 nan 8.290 nan 0.000 0.547 186 G N 0.962 109.766 108.800 0.008 0.000 2.422 186 G HA2 0.087 4.047 3.960 0.000 0.000 0.218 186 G HA3 0.087 4.047 3.960 0.000 0.000 0.218 186 G C 1.986 176.897 174.900 0.020 0.000 1.140 186 G CA 1.456 46.563 45.100 0.012 0.000 0.775 186 G HN 0.615 nan 8.290 nan 0.000 0.545 187 A N 1.057 123.887 122.820 0.017 0.000 1.845 187 A HA -0.012 4.308 4.320 0.000 0.000 0.215 187 A C 2.492 180.098 177.584 0.037 0.000 1.195 187 A CA 1.962 54.013 52.037 0.023 0.000 0.616 187 A CB -0.379 18.631 19.000 0.016 0.000 0.832 187 A HN 0.260 nan 8.150 nan 0.000 0.443 188 R N -0.450 120.070 120.500 0.033 0.000 2.073 188 R HA -0.014 4.326 4.340 0.000 0.000 0.234 188 R C 2.152 178.507 176.300 0.091 0.000 1.134 188 R CA 1.339 57.467 56.100 0.046 0.000 0.952 188 R CB -1.017 29.290 30.300 0.012 0.000 0.850 188 R HN 0.590 nan 8.270 nan 0.000 0.433 189 L N -0.091 121.179 121.223 0.078 0.000 2.012 189 L HA -0.229 4.111 4.340 0.000 0.000 0.210 189 L C 2.108 179.080 176.870 0.170 0.000 1.073 189 L CA 1.830 56.750 54.840 0.133 0.000 0.748 189 L CB -0.453 41.654 42.059 0.080 0.000 0.891 189 L HN 0.324 nan 8.230 nan 0.000 0.431 190 A N -0.707 122.172 122.820 0.098 0.000 1.902 190 A HA -0.296 4.024 4.320 0.000 0.000 0.217 190 A C 2.180 179.831 177.584 0.111 0.000 1.181 190 A CA 1.919 54.006 52.037 0.082 0.000 0.623 190 A CB -0.617 18.406 19.000 0.038 0.000 0.818 190 A HN 0.611 nan 8.150 nan 0.000 0.443 191 E N -1.999 118.263 120.200 0.104 0.000 2.150 191 E HA -0.197 4.153 4.350 0.000 0.000 0.193 191 E C 1.699 178.372 176.600 0.121 0.000 0.985 191 E CA 1.129 57.585 56.400 0.093 0.000 0.814 191 E CB -0.227 29.520 29.700 0.078 0.000 0.752 191 E HN 0.730 nan 8.360 nan 0.000 0.466 192 Y N 0.880 121.196 120.300 0.027 0.000 2.138 192 Y HA -0.214 4.336 4.550 -0.000 0.000 0.286 192 Y C 2.402 178.308 175.900 0.010 0.000 1.115 192 Y CA 2.177 60.280 58.100 0.005 0.000 1.105 192 Y CB -0.932 37.532 38.460 0.006 0.000 1.004 192 Y HN 0.176 nan 8.280 nan 0.000 0.494 193 H N 0.638 119.631 119.070 -0.127 0.000 2.325 193 H HA -0.274 4.282 4.556 -0.000 0.000 0.293 193 H C 1.978 177.183 175.328 -0.205 0.000 1.106 193 H CA 2.084 58.009 56.048 -0.206 0.000 1.247 193 H CB -0.564 29.174 29.762 -0.040 0.000 1.359 193 H HN 0.508 nan 8.280 nan 0.000 0.488 194 A N 1.468 124.290 122.820 0.003 0.000 1.873 194 A HA -0.225 4.095 4.320 0.000 0.000 0.218 194 A C 2.597 180.078 177.584 -0.171 0.000 1.193 194 A CA 2.229 54.251 52.037 -0.025 0.000 0.629 194 A CB -0.558 18.469 19.000 0.046 0.000 0.826 194 A HN 0.545 nan 8.150 nan 0.000 0.447 195 K N -0.544 119.736 120.400 -0.202 0.000 2.097 195 K HA -0.045 4.275 4.320 0.000 0.000 0.206 195 K C 2.350 178.727 176.600 -0.372 0.000 1.049 195 K CA 1.015 57.163 56.287 -0.232 0.000 0.933 195 K CB -0.346 32.028 32.500 -0.211 0.000 0.717 195 K HN 0.469 nan 8.250 nan 0.000 0.442 196 A N 1.208 123.684 122.820 -0.573 0.000 1.865 196 A HA -0.188 4.132 4.320 0.000 0.000 0.217 196 A C 2.281 179.675 177.584 -0.316 0.000 1.191 196 A CA 2.234 53.947 52.037 -0.541 0.000 0.623 196 A CB -1.161 17.432 19.000 -0.679 0.000 0.826 196 A HN 0.261 nan 8.150 nan 0.000 0.444 197 T N -0.431 113.886 114.554 -0.395 0.000 2.635 197 T HA -0.221 4.129 4.350 0.000 0.000 0.267 197 T C 1.863 176.496 174.700 -0.110 0.000 1.040 197 T CA 1.719 63.658 62.100 -0.269 0.000 1.156 197 T CB -0.361 68.309 68.868 -0.330 0.000 0.863 197 T HN 0.710 nan 8.240 nan 0.000 0.430 198 E N -0.071 120.083 120.200 -0.077 0.000 2.097 198 E HA -0.278 4.072 4.350 0.000 0.000 0.196 198 E C 2.116 178.752 176.600 0.060 0.000 1.000 198 E CA 1.415 57.817 56.400 0.004 0.000 0.804 198 E CB -0.119 29.601 29.700 0.033 0.000 0.740 198 E HN 0.555 nan 8.360 nan 0.000 0.454 199 H N 0.361 119.371 119.070 -0.101 0.000 2.352 199 H HA -0.118 4.438 4.556 -0.000 0.000 0.299 199 H C 2.033 177.322 175.328 -0.065 0.000 1.097 199 H CA 1.668 57.669 56.048 -0.078 0.000 1.311 199 H CB -0.266 29.444 29.762 -0.087 0.000 1.377 199 H HN 0.215 nan 8.280 nan 0.000 0.504 200 L N -0.777 120.473 121.223 0.044 0.000 2.275 200 L HA -0.087 4.253 4.340 0.000 0.000 0.215 200 L C 1.983 178.842 176.870 -0.019 0.000 1.119 200 L CA 1.198 56.037 54.840 -0.002 0.000 0.790 200 L CB -0.281 41.766 42.059 -0.020 0.000 0.919 200 L HN 0.146 nan 8.230 nan 0.000 0.443 201 S N -0.784 114.903 115.700 -0.021 0.000 2.478 201 S HA -0.075 4.395 4.470 0.000 0.000 0.222 201 S C 2.084 176.664 174.600 -0.034 0.000 1.008 201 S CA 1.128 59.314 58.200 -0.024 0.000 0.928 201 S CB -0.093 63.095 63.200 -0.020 0.000 0.781 201 S HN 0.604 nan 8.310 nan 0.000 0.518 202 T N 1.650 116.172 114.554 -0.054 0.000 2.951 202 T HA 0.093 4.443 4.350 0.000 0.000 0.268 202 T C 1.755 176.413 174.700 -0.069 0.000 1.073 202 T CA 0.565 62.620 62.100 -0.075 0.000 1.134 202 T CB -0.744 68.041 68.868 -0.140 0.000 0.884 202 T HN 0.299 nan 8.240 nan 0.000 0.479 203 L N 2.321 123.506 121.223 -0.064 0.000 2.081 203 L HA -0.139 4.201 4.340 0.000 0.000 0.212 203 L C 3.228 180.077 176.870 -0.035 0.000 1.080 203 L CA 1.641 56.451 54.840 -0.050 0.000 0.754 203 L CB -1.259 40.778 42.059 -0.037 0.000 0.893 203 L HN 0.487 nan 8.230 nan 0.000 0.433 204 S N 1.026 116.708 115.700 -0.030 0.000 2.374 204 S HA -0.252 4.218 4.470 0.000 0.000 0.227 204 S C 1.751 176.338 174.600 -0.022 0.000 1.037 204 S CA 1.572 59.759 58.200 -0.022 0.000 1.024 204 S CB -0.518 62.671 63.200 -0.019 0.000 0.861 204 S HN 0.704 nan 8.310 nan 0.000 0.456 205 E N 1.305 121.488 120.200 -0.027 0.000 2.299 205 E HA 0.103 4.453 4.350 0.000 0.000 0.193 205 E C 1.933 178.516 176.600 -0.027 0.000 0.998 205 E CA 0.602 56.986 56.400 -0.025 0.000 0.851 205 E CB -0.160 29.524 29.700 -0.027 0.000 0.795 205 E HN 0.445 nan 8.360 nan 0.000 0.492 206 K N 1.219 121.599 120.400 -0.033 0.000 2.078 206 K HA 0.151 4.471 4.320 0.000 0.000 0.203 206 K C 2.121 178.706 176.600 -0.025 0.000 1.043 206 K CA 1.141 57.408 56.287 -0.033 0.000 0.960 206 K CB -0.485 31.988 32.500 -0.046 0.000 0.761 206 K HN 0.171 nan 8.250 nan 0.000 0.448 207 A N 2.031 124.836 122.820 -0.024 0.000 1.927 207 A HA -0.258 4.062 4.320 0.000 0.000 0.220 207 A C 2.200 179.775 177.584 -0.015 0.000 1.185 207 A CA 2.312 54.338 52.037 -0.018 0.000 0.639 207 A CB -0.531 18.459 19.000 -0.017 0.000 0.820 207 A HN 0.440 nan 8.150 nan 0.000 0.451 208 K N -0.443 119.948 120.400 -0.015 0.000 1.987 208 K HA -0.131 4.189 4.320 0.000 0.000 0.216 208 K C -0.519 176.075 176.600 -0.011 0.000 1.051 208 K CA 1.982 58.262 56.287 -0.012 0.000 0.942 208 K CB -0.783 31.710 32.500 -0.012 0.000 0.722 208 K HN 0.461 nan 8.250 nan 0.000 0.444 209 P HA -0.166 nan 4.420 nan 0.000 0.216 209 P C 0.908 178.202 177.300 -0.010 0.000 1.153 209 P CA 1.839 64.932 63.100 -0.011 0.000 0.848 209 P CB -0.010 31.683 31.700 -0.012 0.000 0.787 210 A N 0.544 123.357 122.820 -0.011 0.000 1.978 210 A HA -0.120 4.200 4.320 0.000 0.000 0.220 210 A C 2.295 179.875 177.584 -0.008 0.000 1.170 210 A CA 1.212 53.243 52.037 -0.010 0.000 0.636 210 A CB -1.574 17.419 19.000 -0.012 0.000 0.810 210 A HN 0.169 nan 8.150 nan 0.000 0.448 211 L N -0.276 120.942 121.223 -0.008 0.000 2.675 211 L HA -0.024 4.316 4.340 0.000 0.000 0.238 211 L C 1.579 178.445 176.870 -0.006 0.000 1.155 211 L CA 0.254 55.090 54.840 -0.007 0.000 0.881 211 L CB -0.380 41.674 42.059 -0.007 0.000 1.008 211 L HN 0.338 nan 8.230 nan 0.000 0.443 212 E N -0.217 119.979 120.200 -0.006 0.000 2.340 212 E HA -0.118 4.232 4.350 0.000 0.000 0.194 212 E C 1.300 177.898 176.600 -0.004 0.000 0.996 212 E CA 0.371 56.768 56.400 -0.005 0.000 0.869 212 E CB 0.204 29.901 29.700 -0.005 0.000 0.835 212 E HN 0.459 nan 8.360 nan 0.000 0.493 213 D N 1.101 121.498 120.400 -0.004 0.000 2.182 213 D HA -0.178 4.462 4.640 0.000 0.000 0.193 213 D C 1.968 178.267 176.300 -0.002 0.000 0.999 213 D CA 1.465 55.463 54.000 -0.003 0.000 0.850 213 D CB -0.072 40.725 40.800 -0.004 0.000 0.994 213 D HN 0.043 nan 8.370 nan 0.000 0.450 214 L N -0.188 121.033 121.223 -0.003 0.000 2.056 214 L HA -0.063 4.277 4.340 0.000 0.000 0.207 214 L C 2.791 179.660 176.870 -0.002 0.000 1.078 214 L CA 0.895 55.733 54.840 -0.002 0.000 0.749 214 L CB -0.503 41.555 42.059 -0.002 0.000 0.901 214 L HN 0.108 nan 8.230 nan 0.000 0.433 215 R N 0.121 120.620 120.500 -0.002 0.000 2.117 215 R HA -0.214 4.126 4.340 0.000 0.000 0.243 215 R C 1.892 178.190 176.300 -0.002 0.000 1.143 215 R CA 1.853 57.952 56.100 -0.002 0.000 0.968 215 R CB -0.048 30.250 30.300 -0.003 0.000 0.863 215 R HN 0.526 nan 8.270 nan 0.000 0.444 216 Q N -1.956 117.843 119.800 -0.002 0.000 2.350 216 Q HA 0.096 4.436 4.340 0.000 0.000 0.225 216 Q C 1.733 177.732 176.000 -0.001 0.000 0.878 216 Q CA 0.406 56.208 55.803 -0.002 0.000 0.935 216 Q CB 0.717 29.454 28.738 -0.002 0.000 1.099 216 Q HN 0.436 nan 8.270 nan 0.000 0.527 217 G N 1.320 110.119 108.800 -0.001 0.000 2.527 217 G HA2 -0.179 3.781 3.960 0.000 0.000 0.219 217 G HA3 -0.179 3.781 3.960 0.000 0.000 0.219 217 G C 1.200 176.100 174.900 0.000 0.000 1.117 217 G CA 0.480 45.580 45.100 -0.000 0.000 0.759 217 G HN 0.221 nan 8.290 nan 0.000 0.556 218 L N -0.666 120.556 121.223 -0.001 0.000 2.612 218 L HA 0.376 4.716 4.340 0.000 0.000 0.230 218 L C 2.068 178.937 176.870 -0.002 0.000 1.140 218 L CA -0.163 54.677 54.840 -0.001 0.000 0.896 218 L CB -0.043 42.015 42.059 -0.001 0.000 1.065 218 L HN 0.163 nan 8.230 nan 0.000 0.447 219 L N 0.550 121.772 121.223 -0.001 0.000 2.590 219 L HA 0.189 4.529 4.340 0.000 0.000 0.181 219 L C -0.810 176.059 176.870 -0.001 0.000 1.134 219 L CA 0.385 55.224 54.840 -0.002 0.000 0.850 219 L CB 0.113 42.171 42.059 -0.002 0.000 1.172 219 L HN 0.128 nan 8.230 nan 0.000 0.498 220 P HA 0.067 nan 4.420 nan 0.000 0.235 220 P C 0.419 177.721 177.300 0.004 0.000 1.725 220 P CA 0.315 63.416 63.100 0.002 0.000 0.894 220 P CB 0.281 31.982 31.700 0.002 0.000 1.704 221 V N -0.021 119.895 119.914 0.003 0.000 3.623 221 V HA -0.046 4.074 4.120 0.000 0.000 0.274 221 V C 1.583 177.683 176.094 0.009 0.000 1.244 221 V CA -0.015 62.288 62.300 0.006 0.000 1.182 221 V CB -1.234 30.592 31.823 0.004 0.000 0.925 221 V HN 0.310 nan 8.190 nan 0.000 0.462 222 L N 1.014 122.243 121.223 0.009 0.000 2.536 222 L HA -0.009 4.331 4.340 0.000 0.000 0.294 222 L C 0.686 177.571 176.870 0.024 0.000 1.257 222 L CA 0.991 55.839 54.840 0.013 0.000 0.850 222 L CB 0.496 42.562 42.059 0.012 0.000 1.105 222 L HN 0.399 nan 8.230 nan 0.000 0.517 223 E N 0.462 120.685 120.200 0.038 0.000 2.476 223 E HA 0.242 4.592 4.350 0.000 0.000 0.246 223 E C 0.314 176.958 176.600 0.073 0.000 0.872 223 E CA 0.020 56.454 56.400 0.056 0.000 0.867 223 E CB 1.523 31.266 29.700 0.072 0.000 1.533 223 E HN 0.664 nan 8.360 nan 0.000 0.399 224 S N -0.079 115.668 115.700 0.078 0.000 2.468 224 S HA 0.024 4.494 4.470 0.000 0.000 0.226 224 S C 0.638 175.307 174.600 0.114 0.000 1.051 224 S CA -0.125 58.113 58.200 0.064 0.000 0.943 224 S CB -0.134 63.074 63.200 0.014 0.000 0.810 224 S HN 0.581 nan 8.310 nan 0.000 0.509 225 F N 3.155 123.094 119.950 -0.019 0.000 2.194 225 F HA -0.174 4.353 4.527 -0.000 0.000 0.197 225 F C -0.651 175.125 175.800 -0.041 0.000 1.020 225 F CA -0.079 57.908 58.000 -0.021 0.000 0.842 225 F CB -1.310 37.683 39.000 -0.012 0.000 0.970 225 F HN 0.235 nan 8.300 nan 0.000 0.788 226 K N 6.239 126.277 120.400 -0.603 0.000 2.262 226 K HA 0.365 4.685 4.320 0.000 0.000 0.282 226 K C 1.106 177.161 176.600 -0.908 0.000 1.066 226 K CA -0.193 55.743 56.287 -0.584 0.000 0.901 226 K CB 1.759 34.060 32.500 -0.331 0.000 1.089 226 K HN 0.425 nan 8.250 nan 0.000 0.476 227 V N 2.505 121.850 119.914 -0.949 0.000 2.353 227 V HA -0.470 3.650 4.120 0.000 0.000 0.260 227 V C 1.340 176.935 176.094 -0.832 0.000 1.091 227 V CA 2.722 64.495 62.300 -0.878 0.000 1.088 227 V CB -0.559 30.785 31.823 -0.799 0.000 0.672 227 V HN 1.223 nan 8.190 nan 0.000 0.455 228 S N -1.974 113.282 115.700 -0.741 0.000 4.158 228 S HA -0.336 4.134 4.470 0.000 0.000 0.428 228 S C 1.161 175.497 174.600 -0.439 0.000 1.865 228 S CA 1.447 59.393 58.200 -0.423 0.000 4.249 228 S CB -1.981 61.150 63.200 -0.114 0.000 0.202 228 S HN 1.151 nan 8.310 nan 0.000 0.454 229 F N 3.668 123.578 119.950 -0.066 0.000 2.111 229 F HA 0.035 4.562 4.527 0.000 0.000 0.300 229 F C 2.406 178.176 175.800 -0.050 0.000 1.088 229 F CA 1.706 59.675 58.000 -0.051 0.000 1.243 229 F CB -1.326 37.649 39.000 -0.043 0.000 0.996 229 F HN 0.537 nan 8.300 nan 0.000 0.483 230 L N 0.897 121.735 121.223 -0.642 0.000 2.042 230 L HA -0.170 4.170 4.340 0.000 0.000 0.210 230 L C 2.638 179.396 176.870 -0.187 0.000 1.076 230 L CA 2.199 56.869 54.840 -0.284 0.000 0.749 230 L CB -1.327 40.502 42.059 -0.384 0.000 0.893 230 L HN 0.369 nan 8.230 nan 0.000 0.432 231 S N -0.696 114.847 115.700 -0.260 0.000 2.420 231 S HA -0.227 4.243 4.470 0.000 0.000 0.237 231 S C 2.106 176.664 174.600 -0.070 0.000 1.023 231 S CA 1.244 59.351 58.200 -0.155 0.000 0.991 231 S CB -0.529 62.563 63.200 -0.179 0.000 0.792 231 S HN 0.725 nan 8.310 nan 0.000 0.488 232 A N 1.513 124.302 122.820 -0.051 0.000 1.898 232 A HA 0.065 4.385 4.320 0.000 0.000 0.216 232 A C 2.107 179.729 177.584 0.063 0.000 1.181 232 A CA 1.210 53.253 52.037 0.010 0.000 0.620 232 A CB -0.590 18.419 19.000 0.015 0.000 0.819 232 A HN 0.527 nan 8.150 nan 0.000 0.442 233 L N 0.053 121.305 121.223 0.048 0.000 2.093 233 L HA -0.133 4.207 4.340 0.000 0.000 0.208 233 L C 2.459 179.408 176.870 0.132 0.000 1.085 233 L CA 1.556 56.470 54.840 0.124 0.000 0.755 233 L CB -1.584 40.521 42.059 0.076 0.000 0.904 233 L HN 0.485 nan 8.230 nan 0.000 0.435 234 E N -0.092 120.137 120.200 0.048 0.000 2.070 234 E HA -0.292 4.058 4.350 0.000 0.000 0.197 234 E C 1.999 178.619 176.600 0.033 0.000 1.004 234 E CA 1.626 58.039 56.400 0.022 0.000 0.805 234 E CB 0.103 29.792 29.700 -0.019 0.000 0.744 234 E HN 0.564 nan 8.360 nan 0.000 0.451 235 E N -0.462 119.768 120.200 0.048 0.000 2.060 235 E HA -0.148 4.202 4.350 0.000 0.000 0.189 235 E C 1.970 178.606 176.600 0.059 0.000 0.974 235 E CA 0.221 56.645 56.400 0.041 0.000 0.808 235 E CB -0.182 29.541 29.700 0.038 0.000 0.768 235 E HN 0.143 nan 8.360 nan 0.000 0.453 236 Y N 1.929 122.224 120.300 -0.009 0.000 1.911 236 Y HA -0.378 4.172 4.550 0.000 0.000 0.244 236 Y C 2.582 178.481 175.900 -0.002 0.000 1.139 236 Y CA 2.977 61.075 58.100 -0.003 0.000 1.070 236 Y CB -1.120 37.342 38.460 0.003 0.000 0.919 236 Y HN 0.186 nan 8.280 nan 0.000 0.497 237 T N -1.328 113.128 114.554 -0.164 0.000 2.946 237 T HA -0.204 4.146 4.350 0.000 0.000 0.271 237 T C 1.845 176.452 174.700 -0.154 0.000 1.104 237 T CA 1.562 63.532 62.100 -0.216 0.000 1.114 237 T CB -0.450 68.421 68.868 0.005 0.000 0.867 237 T HN 0.471 nan 8.240 nan 0.000 0.513 238 K N 1.360 121.700 120.400 -0.100 0.000 2.001 238 K HA -0.076 4.244 4.320 0.000 0.000 0.208 238 K C 2.409 178.955 176.600 -0.090 0.000 1.048 238 K CA 1.161 57.406 56.287 -0.070 0.000 0.932 238 K CB -0.125 32.352 32.500 -0.039 0.000 0.715 238 K HN 0.285 nan 8.250 nan 0.000 0.437 239 K N 0.777 121.109 120.400 -0.114 0.000 2.152 239 K HA -0.114 4.206 4.320 0.000 0.000 0.206 239 K C 2.027 178.556 176.600 -0.119 0.000 1.048 239 K CA 1.313 57.537 56.287 -0.104 0.000 0.933 239 K CB -0.206 32.233 32.500 -0.101 0.000 0.721 239 K HN 0.216 nan 8.250 nan 0.000 0.447 240 L N 1.074 122.191 121.223 -0.177 0.000 2.197 240 L HA -0.261 4.079 4.340 0.000 0.000 0.215 240 L C 1.547 178.363 176.870 -0.090 0.000 1.095 240 L CA 1.136 55.883 54.840 -0.154 0.000 0.764 240 L CB -0.563 41.383 42.059 -0.189 0.000 0.897 240 L HN 0.308 nan 8.230 nan 0.000 0.436 241 N N -1.329 117.325 118.700 -0.076 0.000 2.397 241 N HA -0.024 4.716 4.740 0.000 0.000 0.190 241 N C 1.800 177.285 175.510 -0.041 0.000 1.099 241 N CA 1.236 54.257 53.050 -0.050 0.000 0.876 241 N CB 0.131 38.593 38.487 -0.041 0.000 1.143 241 N HN 0.341 nan 8.380 nan 0.000 0.468 242 T N -1.717 112.810 114.554 -0.044 0.000 3.163 242 T HA 0.050 4.400 4.350 0.000 0.000 0.260 242 T C 0.868 175.550 174.700 -0.030 0.000 1.156 242 T CA 0.861 62.941 62.100 -0.034 0.000 1.072 242 T CB 0.672 69.520 68.868 -0.032 0.000 0.937 242 T HN -0.013 nan 8.240 nan 0.000 0.528 243 Q N 0.000 119.779 119.800 -0.035 0.000 2.315 243 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 243 Q CA 0.000 55.786 55.803 -0.029 0.000 1.022 243 Q CB 0.000 28.720 28.738 -0.030 0.000 1.108 243 Q HN 0.000 nan 8.270 nan 0.000 0.481