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 1yk3_1_C DATA FIRST_RESID 11 DATA SEQUENCE DDALVRLARE RFDLPDQVRR LARPPVPSLE PPYGLRVAQL TDAEMLAEWM DATA SEQUENCE NRPHLAAAWE YDWPASRWRQ HLNAQLEGTY SLPLIGSWHG TDGGYLELYW DATA SEQUENCE AAKDLISHYY DADPYDLGLH AAIADLSKVN RGFGPLLLPR IVASVFANEP DATA SEQUENCE RCRRIMFDPD HRNTATRRLC EWAGCKFLGE HDTTNRRMAL YALEAPTTA 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 11 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.301 176.300 0.001 0.000 2.045 11 D CA 0.000 54.002 54.000 0.003 0.000 0.868 11 D CB 0.000 40.802 40.800 0.003 0.000 0.688 12 D N 1.302 121.703 120.400 0.003 0.000 2.973 12 D HA -0.006 4.635 4.640 0.001 0.000 0.214 12 D C 0.511 176.810 176.300 -0.002 0.000 1.079 12 D CA 0.944 54.944 54.000 0.001 0.000 0.797 12 D CB 0.828 41.632 40.800 0.006 0.000 1.168 12 D HN 0.336 nan 8.370 nan 0.000 0.515 13 A N 2.977 125.791 122.820 -0.010 0.000 2.401 13 A HA 0.236 4.556 4.320 0.001 0.000 0.259 13 A C -0.006 177.570 177.584 -0.013 0.000 1.103 13 A CA -0.500 51.529 52.037 -0.014 0.000 0.789 13 A CB 0.630 19.616 19.000 -0.023 0.000 1.035 13 A HN 0.484 nan 8.150 nan 0.000 0.491 14 L N 4.270 125.488 121.223 -0.009 0.000 2.360 14 L HA 0.440 4.780 4.340 0.001 0.000 0.276 14 L C 0.380 177.243 176.870 -0.011 0.000 1.121 14 L CA 0.191 55.030 54.840 -0.001 0.000 0.845 14 L CB 0.759 42.824 42.059 0.010 0.000 1.143 14 L HN 0.682 nan 8.230 nan 0.000 0.452 15 V N 3.332 123.236 119.914 -0.017 0.000 3.036 15 V HA 0.560 4.681 4.120 0.001 0.000 0.308 15 V C 0.168 176.263 176.094 0.002 0.000 1.070 15 V CA -0.910 61.369 62.300 -0.034 0.000 1.056 15 V CB 1.079 32.855 31.823 -0.079 0.000 1.084 15 V HN 0.910 nan 8.190 nan 0.000 0.471 16 R N 2.089 122.591 120.500 0.003 0.000 2.255 16 R HA 0.550 4.891 4.340 0.001 0.000 0.326 16 R C -0.827 175.514 176.300 0.068 0.000 0.986 16 R CA -0.701 55.436 56.100 0.061 0.000 0.847 16 R CB 0.892 31.227 30.300 0.058 0.000 1.111 16 R HN 0.888 nan 8.270 nan 0.000 0.452 17 L N 5.127 126.420 121.223 0.117 0.000 2.433 17 L HA 0.093 4.433 4.340 0.001 0.000 0.275 17 L C 1.594 178.536 176.870 0.120 0.000 1.128 17 L CA -0.118 54.804 54.840 0.137 0.000 0.875 17 L CB 1.146 43.340 42.059 0.225 0.000 1.171 17 L HN 0.921 nan 8.230 nan 0.000 0.463 18 A N 4.383 127.269 122.820 0.110 0.000 1.997 18 A HA -0.205 4.115 4.320 0.001 0.000 0.221 18 A C 2.152 179.790 177.584 0.090 0.000 1.172 18 A CA 1.639 53.732 52.037 0.093 0.000 0.645 18 A CB -0.337 18.719 19.000 0.093 0.000 0.813 18 A HN 0.817 nan 8.150 nan 0.000 0.454 19 R N -0.481 120.087 120.500 0.113 0.000 2.317 19 R HA 0.138 4.478 4.340 0.001 0.000 0.208 19 R C 0.407 176.652 176.300 -0.092 0.000 0.914 19 R CA 0.012 56.161 56.100 0.080 0.000 1.060 19 R CB 0.119 30.505 30.300 0.144 0.000 1.015 19 R HN 0.670 nan 8.270 nan 0.000 0.498 20 E N 1.915 121.955 120.200 -0.267 0.000 2.338 20 E HA 0.054 4.404 4.350 0.001 0.000 0.272 20 E C -0.539 175.649 176.600 -0.687 0.000 1.029 20 E CA -0.269 55.636 56.400 -0.825 0.000 0.872 20 E CB 0.769 29.908 29.700 -0.934 0.000 1.015 20 E HN -0.010 nan 8.360 nan 0.000 0.417 21 R N 3.984 124.028 120.500 -0.760 0.000 2.445 21 R HA 0.250 4.590 4.340 0.001 0.000 0.308 21 R C -0.539 175.380 176.300 -0.635 0.000 0.961 21 R CA -0.370 55.440 56.100 -0.484 0.000 0.862 21 R CB 0.547 30.663 30.300 -0.308 0.000 1.144 21 R HN 0.576 nan 8.270 nan 0.000 0.447 22 F N 0.818 120.714 119.950 -0.090 0.000 2.724 22 F HA 0.107 4.634 4.527 0.001 0.000 0.306 22 F C 0.323 176.085 175.800 -0.063 0.000 1.100 22 F CA -0.465 57.489 58.000 -0.076 0.000 1.255 22 F CB 0.539 39.504 39.000 -0.059 0.000 1.072 22 F HN 0.479 nan 8.300 nan 0.000 0.589 23 D N 2.577 123.024 120.400 0.079 0.000 2.494 23 D HA 0.278 4.918 4.640 0.001 0.000 0.217 23 D C -0.415 175.864 176.300 -0.034 0.000 1.153 23 D CA 0.309 54.327 54.000 0.031 0.000 0.954 23 D CB 0.348 41.167 40.800 0.032 0.000 1.034 23 D HN 0.203 nan 8.370 nan 0.000 0.518 24 L N 1.731 122.931 121.223 -0.038 0.000 2.354 24 L HA 0.524 4.864 4.340 0.001 0.000 0.269 24 L C -2.070 174.755 176.870 -0.075 0.000 1.005 24 L CA -2.127 52.664 54.840 -0.082 0.000 0.819 24 L CB 1.900 43.898 42.059 -0.101 0.000 1.311 24 L HN 0.096 nan 8.230 nan 0.000 0.423 25 P HA 0.126 nan 4.420 nan 0.000 0.274 25 P C -0.411 176.835 177.300 -0.090 0.000 1.237 25 P CA -0.308 62.741 63.100 -0.084 0.000 0.793 25 P CB 1.150 32.793 31.700 -0.094 0.000 0.977 26 D N -0.247 120.110 120.400 -0.072 0.000 2.158 26 D HA -0.209 4.432 4.640 0.001 0.000 0.197 26 D C 2.004 178.245 176.300 -0.099 0.000 0.995 26 D CA 1.418 55.375 54.000 -0.071 0.000 0.846 26 D CB -0.132 40.637 40.800 -0.051 0.000 0.941 26 D HN 0.535 nan 8.370 nan 0.000 0.456 27 Q N 0.028 119.760 119.800 -0.113 0.000 2.061 27 Q HA -0.167 4.173 4.340 0.001 0.000 0.204 27 Q C 1.979 177.831 176.000 -0.246 0.000 0.984 27 Q CA 1.367 57.081 55.803 -0.149 0.000 0.846 27 Q CB 0.080 28.738 28.738 -0.133 0.000 0.902 27 Q HN 0.193 nan 8.270 nan 0.000 0.421 28 V N 0.512 120.270 119.914 -0.260 0.000 2.379 28 V HA -0.213 3.908 4.120 0.001 0.000 0.245 28 V C 2.425 178.348 176.094 -0.284 0.000 1.044 28 V CA 2.023 64.115 62.300 -0.346 0.000 1.036 28 V CB -0.683 30.972 31.823 -0.280 0.000 0.664 28 V HN 0.365 nan 8.190 nan 0.000 0.453 29 R N 0.164 120.560 120.500 -0.173 0.000 2.120 29 R HA -0.160 4.181 4.340 0.001 0.000 0.234 29 R C 2.437 178.677 176.300 -0.100 0.000 1.123 29 R CA 1.505 57.542 56.100 -0.106 0.000 0.975 29 R CB -0.220 30.047 30.300 -0.055 0.000 0.866 29 R HN 0.374 nan 8.270 nan 0.000 0.446 30 R N 0.248 120.672 120.500 -0.125 0.000 2.235 30 R HA 0.062 4.402 4.340 0.001 0.000 0.213 30 R C 0.066 176.293 176.300 -0.122 0.000 1.059 30 R CA 0.107 56.149 56.100 -0.096 0.000 0.997 30 R CB -0.036 30.213 30.300 -0.085 0.000 0.884 30 R HN 0.153 nan 8.270 nan 0.000 0.462 31 L N 1.679 122.753 121.223 -0.247 0.000 2.499 31 L HA 0.059 4.399 4.340 0.001 0.000 0.273 31 L C 0.695 177.523 176.870 -0.069 0.000 1.195 31 L CA -0.386 54.266 54.840 -0.313 0.000 0.882 31 L CB 0.739 42.269 42.059 -0.881 0.000 1.133 31 L HN 0.172 nan 8.230 nan 0.000 0.483 32 A N 5.001 127.870 122.820 0.081 0.000 2.267 32 A HA 0.405 4.725 4.320 0.001 0.000 0.271 32 A C 0.256 178.066 177.584 0.377 0.000 1.131 32 A CA -0.523 51.622 52.037 0.181 0.000 0.818 32 A CB 0.282 19.376 19.000 0.157 0.000 1.118 32 A HN 0.884 nan 8.150 nan 0.000 0.501 33 R N -0.242 120.434 120.500 0.294 0.000 2.734 33 R HA 0.292 4.633 4.340 0.001 0.000 0.266 33 R C -2.657 173.772 176.300 0.216 0.000 1.044 33 R CA -0.803 55.470 56.100 0.288 0.000 1.128 33 R CB -0.639 29.748 30.300 0.145 0.000 1.010 33 R HN 0.327 nan 8.270 nan 0.000 0.461 34 P HA 0.033 nan 4.420 nan 0.000 0.265 34 P C -2.363 174.847 177.300 -0.151 0.000 1.187 34 P CA -0.549 62.308 63.100 -0.405 0.000 0.766 34 P CB 0.078 31.368 31.700 -0.683 0.000 0.820 35 P HA 0.028 nan 4.420 nan 0.000 0.272 35 P C -0.736 176.521 177.300 -0.072 0.000 1.223 35 P CA -0.058 63.018 63.100 -0.039 0.000 0.784 35 P CB 0.384 32.081 31.700 -0.005 0.000 0.923 36 V N 4.842 124.737 119.914 -0.033 0.000 2.439 36 V HA 0.169 4.289 4.120 0.001 0.000 0.271 36 V C -1.449 174.624 176.094 -0.036 0.000 1.040 36 V CA -1.063 61.217 62.300 -0.033 0.000 1.002 36 V CB 0.004 31.824 31.823 -0.005 0.000 1.000 36 V HN 0.624 nan 8.190 nan 0.000 0.477 37 P HA 0.393 nan 4.420 nan 0.000 0.276 37 P C -0.621 176.665 177.300 -0.023 0.000 1.252 37 P CA -0.304 62.764 63.100 -0.053 0.000 0.802 37 P CB 1.483 33.130 31.700 -0.088 0.000 1.035 38 S N -0.036 115.655 115.700 -0.014 0.000 2.595 38 S HA 0.772 5.242 4.470 0.001 0.000 0.281 38 S C -0.923 173.683 174.600 0.011 0.000 1.117 38 S CA -0.865 57.340 58.200 0.009 0.000 0.873 38 S CB 1.148 64.360 63.200 0.019 0.000 1.108 38 S HN 0.320 nan 8.310 nan 0.000 0.477 39 L N 1.111 122.358 121.223 0.040 0.000 2.401 39 L HA 0.587 4.927 4.340 0.001 0.000 0.266 39 L C -0.393 176.536 176.870 0.099 0.000 0.991 39 L CA -0.921 53.953 54.840 0.057 0.000 0.818 39 L CB 1.995 44.102 42.059 0.079 0.000 1.321 39 L HN 0.639 nan 8.230 nan 0.000 0.413 40 E N 2.114 122.377 120.200 0.105 0.000 2.373 40 E HA 0.272 4.622 4.350 0.001 0.000 0.263 40 E C -2.291 174.397 176.600 0.148 0.000 1.073 40 E CA -1.735 54.729 56.400 0.107 0.000 0.894 40 E CB 0.618 30.371 29.700 0.088 0.000 1.008 40 E HN 0.231 nan 8.360 nan 0.000 0.420 41 P HA 0.005 nan 4.420 nan 0.000 0.268 41 P C -1.619 175.702 177.300 0.035 0.000 1.208 41 P CA -0.626 62.499 63.100 0.042 0.000 0.777 41 P CB 0.105 31.814 31.700 0.015 0.000 0.875 42 P HA -0.067 nan 4.420 nan 0.000 0.242 42 P C -0.288 176.849 177.300 -0.272 0.000 1.197 42 P CA 0.834 63.699 63.100 -0.391 0.000 0.765 42 P CB 0.115 31.142 31.700 -1.122 0.000 0.936 43 Y N 0.948 121.325 120.300 0.128 0.000 2.300 43 Y HA 0.534 5.084 4.550 0.001 0.000 0.328 43 Y C 1.507 177.469 175.900 0.103 0.000 1.270 43 Y CA 0.558 58.774 58.100 0.194 0.000 1.352 43 Y CB 0.884 39.435 38.460 0.152 0.000 1.286 43 Y HN -0.081 nan 8.280 nan 0.000 0.536 44 G N 1.674 110.655 108.800 0.301 0.000 2.733 44 G HA2 0.640 4.601 3.960 0.001 0.000 0.297 44 G HA3 0.640 4.601 3.960 0.001 0.000 0.297 44 G C -2.198 172.801 174.900 0.164 0.000 1.422 44 G CA -0.786 44.422 45.100 0.181 0.000 0.942 44 G HN 0.507 nan 8.290 nan 0.000 0.510 45 L N 1.501 122.790 121.223 0.111 0.000 2.439 45 L HA 0.668 5.008 4.340 0.001 0.000 0.270 45 L C -0.056 176.854 176.870 0.067 0.000 0.972 45 L CA -0.920 53.971 54.840 0.085 0.000 0.836 45 L CB 2.313 44.403 42.059 0.051 0.000 1.255 45 L HN 0.841 nan 8.230 nan 0.000 0.404 46 R N 2.238 122.780 120.500 0.070 0.000 2.795 46 R HA 0.724 5.065 4.340 0.001 0.000 0.275 46 R C -1.294 175.041 176.300 0.058 0.000 0.981 46 R CA -0.884 55.251 56.100 0.059 0.000 0.917 46 R CB 1.790 32.127 30.300 0.062 0.000 1.202 46 R HN 0.180 nan 8.270 nan 0.000 0.469 47 V N 1.969 121.913 119.914 0.050 0.000 2.673 47 V HA 0.208 4.328 4.120 0.001 0.000 0.303 47 V C 0.956 177.096 176.094 0.076 0.000 1.046 47 V CA 0.212 62.546 62.300 0.056 0.000 1.126 47 V CB 0.750 32.603 31.823 0.049 0.000 0.934 47 V HN 0.929 nan 8.190 nan 0.000 0.487 48 A N 5.431 128.316 122.820 0.109 0.000 2.425 48 A HA 0.429 4.749 4.320 0.001 0.000 0.242 48 A C 0.087 177.734 177.584 0.105 0.000 1.077 48 A CA -0.120 51.996 52.037 0.133 0.000 0.781 48 A CB 0.221 19.366 19.000 0.243 0.000 1.020 48 A HN 0.876 nan 8.150 nan 0.000 0.494 49 Q N 0.490 120.337 119.800 0.078 0.000 2.387 49 Q HA 0.428 4.769 4.340 0.001 0.000 0.273 49 Q C 0.578 176.616 176.000 0.063 0.000 1.089 49 Q CA -0.853 54.988 55.803 0.063 0.000 0.824 49 Q CB 1.749 30.511 28.738 0.039 0.000 1.367 49 Q HN 0.694 nan 8.270 nan 0.000 0.443 50 L N 0.169 121.431 121.223 0.065 0.000 2.081 50 L HA -0.223 4.117 4.340 0.001 0.000 0.212 50 L C 2.156 179.050 176.870 0.041 0.000 1.080 50 L CA 1.907 56.788 54.840 0.069 0.000 0.754 50 L CB -0.842 41.253 42.059 0.060 0.000 0.893 50 L HN 0.816 nan 8.230 nan 0.000 0.433 51 T N -4.820 109.745 114.554 0.018 0.000 3.163 51 T HA -0.085 4.266 4.350 0.001 0.000 0.260 51 T C 1.116 175.789 174.700 -0.044 0.000 1.156 51 T CA 0.580 62.675 62.100 -0.007 0.000 1.072 51 T CB -0.293 68.571 68.868 -0.007 0.000 0.937 51 T HN 0.267 nan 8.240 nan 0.000 0.528 52 D N 0.842 121.212 120.400 -0.051 0.000 2.350 52 D HA 0.296 4.936 4.640 0.001 0.000 0.213 52 D C 2.235 178.409 176.300 -0.211 0.000 1.031 52 D CA 0.582 54.498 54.000 -0.140 0.000 0.861 52 D CB 0.059 40.789 40.800 -0.117 0.000 0.926 52 D HN 0.533 nan 8.370 nan 0.000 0.520 53 A N 1.365 124.131 122.820 -0.091 0.000 1.892 53 A HA -0.263 4.057 4.320 0.001 0.000 0.218 53 A C 2.070 179.551 177.584 -0.171 0.000 1.188 53 A CA 1.619 53.623 52.037 -0.055 0.000 0.631 53 A CB -0.349 18.708 19.000 0.094 0.000 0.822 53 A HN 0.056 nan 8.150 nan 0.000 0.447 54 E N -0.924 119.187 120.200 -0.149 0.000 2.051 54 E HA -0.178 4.172 4.350 0.001 0.000 0.192 54 E C 2.061 178.487 176.600 -0.289 0.000 0.991 54 E CA 1.504 57.807 56.400 -0.160 0.000 0.799 54 E CB -0.387 29.250 29.700 -0.105 0.000 0.748 54 E HN 0.725 nan 8.360 nan 0.000 0.449 55 M N -0.057 119.302 119.600 -0.402 0.000 2.086 55 M HA -0.150 4.331 4.480 0.001 0.000 0.261 55 M C 1.846 177.539 176.300 -1.012 0.000 1.067 55 M CA 1.465 56.384 55.300 -0.635 0.000 1.116 55 M CB -0.053 32.128 32.600 -0.697 0.000 1.348 55 M HN 0.125 nan 8.290 nan 0.000 0.407 56 L N 0.245 120.833 121.223 -1.058 0.000 2.042 56 L HA -0.181 4.159 4.340 0.001 0.000 0.210 56 L C 2.783 178.966 176.870 -1.144 0.000 1.076 56 L CA 1.275 55.335 54.840 -1.299 0.000 0.749 56 L CB -1.068 40.057 42.059 -1.558 0.000 0.893 56 L HN 0.442 nan 8.230 nan 0.000 0.432 57 A N -0.538 121.764 122.820 -0.863 0.000 1.933 57 A HA -0.229 4.092 4.320 0.001 0.000 0.218 57 A C 2.330 179.778 177.584 -0.227 0.000 1.175 57 A CA 1.664 53.429 52.037 -0.454 0.000 0.628 57 A CB -0.433 18.508 19.000 -0.098 0.000 0.814 57 A HN 0.399 nan 8.150 nan 0.000 0.444 58 E N -0.930 119.138 120.200 -0.220 0.000 2.150 58 E HA -0.179 4.171 4.350 0.001 0.000 0.193 58 E C 1.724 178.354 176.600 0.049 0.000 0.985 58 E CA 1.021 57.384 56.400 -0.062 0.000 0.814 58 E CB -0.251 29.422 29.700 -0.045 0.000 0.752 58 E HN 0.719 nan 8.360 nan 0.000 0.466 59 W N 0.539 121.669 121.300 -0.283 0.000 2.380 59 W HA -0.052 4.608 4.660 0.001 0.000 0.317 59 W C 2.308 178.626 176.519 -0.336 0.000 1.196 59 W CA 0.594 57.759 57.345 -0.300 0.000 1.307 59 W CB -1.018 28.210 29.460 -0.387 0.000 1.157 59 W HN 0.096 nan 8.180 nan 0.000 0.483 60 M N 0.178 119.693 119.600 -0.143 0.000 2.549 60 M HA -0.107 4.374 4.480 0.001 0.000 0.260 60 M C 0.864 177.123 176.300 -0.069 0.000 1.076 60 M CA 1.096 56.299 55.300 -0.162 0.000 1.090 60 M CB -1.222 31.328 32.600 -0.084 0.000 1.418 60 M HN 0.041 nan 8.290 nan 0.000 0.486 61 N N 0.711 119.390 118.700 -0.035 0.000 2.322 61 N HA 0.074 4.814 4.740 0.001 0.000 0.194 61 N C 0.006 175.517 175.510 0.002 0.000 1.126 61 N CA 0.103 53.157 53.050 0.007 0.000 0.845 61 N CB 0.541 39.048 38.487 0.034 0.000 0.976 61 N HN 0.394 nan 8.380 nan 0.000 0.475 62 R N 0.691 121.171 120.500 -0.034 0.000 2.500 62 R HA 0.198 4.538 4.340 0.001 0.000 0.275 62 R C -1.423 174.878 176.300 0.001 0.000 1.051 62 R CA -1.540 54.559 56.100 -0.003 0.000 1.088 62 R CB 0.322 30.624 30.300 0.003 0.000 1.063 62 R HN -0.114 nan 8.270 nan 0.000 0.511 63 P HA -0.314 nan 4.420 nan 0.000 0.214 63 P C 1.081 178.451 177.300 0.116 0.000 1.164 63 P CA 1.723 64.888 63.100 0.109 0.000 0.942 63 P CB -0.134 31.643 31.700 0.127 0.000 0.791 64 H N -0.907 118.158 119.070 -0.007 0.000 2.353 64 H HA -0.053 4.504 4.556 0.001 0.000 0.300 64 H C 1.956 177.300 175.328 0.027 0.000 1.090 64 H CA 1.346 57.395 56.048 0.003 0.000 1.327 64 H CB -1.513 28.238 29.762 -0.017 0.000 1.383 64 H HN 0.170 nan 8.280 nan 0.000 0.508 65 L N 0.313 121.206 121.223 -0.549 0.000 2.240 65 L HA 0.082 4.422 4.340 0.001 0.000 0.211 65 L C 3.007 179.825 176.870 -0.086 0.000 1.106 65 L CA 0.645 55.282 54.840 -0.339 0.000 0.793 65 L CB -0.487 41.256 42.059 -0.527 0.000 0.927 65 L HN 0.356 nan 8.230 nan 0.000 0.446 66 A N 0.381 123.161 122.820 -0.066 0.000 1.898 66 A HA -0.108 4.212 4.320 0.001 0.000 0.216 66 A C 2.497 180.112 177.584 0.051 0.000 1.181 66 A CA 1.745 53.788 52.037 0.010 0.000 0.620 66 A CB -0.442 18.569 19.000 0.018 0.000 0.819 66 A HN 0.375 nan 8.150 nan 0.000 0.442 67 A N -0.604 122.247 122.820 0.051 0.000 1.903 67 A HA 0.384 4.704 4.320 0.001 0.000 0.213 67 A C 2.435 180.058 177.584 0.066 0.000 1.185 67 A CA 1.542 53.615 52.037 0.060 0.000 0.628 67 A CB -0.809 18.224 19.000 0.055 0.000 0.830 67 A HN 0.918 nan 8.150 nan 0.000 0.446 68 A N -1.908 120.967 122.820 0.092 0.000 1.929 68 A HA -0.017 4.303 4.320 0.001 0.000 0.216 68 A C 1.827 179.441 177.584 0.049 0.000 1.176 68 A CA 1.282 53.377 52.037 0.097 0.000 0.628 68 A CB -0.566 18.539 19.000 0.174 0.000 0.816 68 A HN 0.691 nan 8.150 nan 0.000 0.444 69 W N -1.027 120.176 121.300 -0.161 0.000 2.808 69 W HA 0.262 4.923 4.660 0.001 0.000 0.266 69 W C 0.264 176.629 176.519 -0.257 0.000 1.247 69 W CA 0.483 57.633 57.345 -0.326 0.000 1.440 69 W CB 0.256 29.466 29.460 -0.416 0.000 1.040 69 W HN 0.387 nan 8.180 nan 0.000 0.606 70 E N -0.414 119.860 120.200 0.122 0.000 2.360 70 E HA -0.262 4.088 4.350 0.001 0.000 0.238 70 E C -0.851 175.884 176.600 0.225 0.000 1.186 70 E CA 0.378 56.867 56.400 0.147 0.000 0.719 70 E CB -1.918 27.868 29.700 0.144 0.000 1.236 70 E HN 0.266 nan 8.360 nan 0.000 0.386 71 Y N 0.133 120.253 120.300 -0.300 0.000 2.764 71 Y HA 0.126 4.676 4.550 0.001 0.000 0.350 71 Y C 0.461 175.893 175.900 -0.781 0.000 0.982 71 Y CA -1.375 56.081 58.100 -1.075 0.000 1.431 71 Y CB 0.287 38.142 38.460 -1.008 0.000 1.326 71 Y HN -0.007 nan 8.280 nan 0.000 0.550 72 D N 0.884 121.168 120.400 -0.193 0.000 2.848 72 D HA -0.056 4.585 4.640 0.001 0.000 0.232 72 D C -0.171 176.266 176.300 0.228 0.000 1.107 72 D CA 0.495 54.524 54.000 0.049 0.000 1.020 72 D CB -0.156 40.708 40.800 0.106 0.000 1.148 72 D HN 0.245 nan 8.370 nan 0.000 0.453 73 W N 1.467 122.886 121.300 0.197 0.000 2.497 73 W HA 0.352 5.012 4.660 0.001 0.000 0.359 73 W C -1.949 174.692 176.519 0.204 0.000 1.131 73 W CA -2.892 54.525 57.345 0.120 0.000 1.280 73 W CB -0.634 28.790 29.460 -0.061 0.000 1.319 73 W HN -0.063 nan 8.180 nan 0.000 0.626 74 P HA 0.195 nan 4.420 nan 0.000 0.279 74 P C 0.479 177.938 177.300 0.266 0.000 1.252 74 P CA 0.063 63.303 63.100 0.234 0.000 0.811 74 P CB 1.192 32.977 31.700 0.141 0.000 1.035 75 A N 2.598 125.523 122.820 0.175 0.000 1.909 75 A HA -0.288 4.032 4.320 0.001 0.000 0.221 75 A C 2.356 180.050 177.584 0.184 0.000 1.223 75 A CA 3.339 55.470 52.037 0.157 0.000 0.658 75 A CB -2.070 16.969 19.000 0.065 0.000 0.831 75 A HN 0.720 nan 8.150 nan 0.000 0.462 76 S N -0.853 114.920 115.700 0.122 0.000 2.374 76 S HA -0.250 4.220 4.470 0.001 0.000 0.227 76 S C 2.094 176.745 174.600 0.086 0.000 1.037 76 S CA 1.427 59.678 58.200 0.086 0.000 1.024 76 S CB -0.485 62.741 63.200 0.044 0.000 0.861 76 S HN 0.517 nan 8.310 nan 0.000 0.456 77 R N 0.252 120.807 120.500 0.091 0.000 2.066 77 R HA 0.009 4.349 4.340 0.001 0.000 0.232 77 R C 1.932 178.287 176.300 0.091 0.000 1.131 77 R CA 1.530 57.613 56.100 -0.027 0.000 0.955 77 R CB -1.041 29.193 30.300 -0.110 0.000 0.851 77 R HN 0.644 nan 8.270 nan 0.000 0.432 78 W N 1.052 122.496 121.300 0.239 0.000 2.374 78 W HA -0.095 4.566 4.660 0.001 0.000 0.288 78 W C 2.579 179.216 176.519 0.196 0.000 1.218 78 W CA 1.601 59.120 57.345 0.290 0.000 1.245 78 W CB -0.154 29.390 29.460 0.140 0.000 1.126 78 W HN 0.150 nan 8.180 nan 0.000 0.545 79 R N 0.375 121.073 120.500 0.331 0.000 2.096 79 R HA -0.201 4.140 4.340 0.001 0.000 0.235 79 R C 1.970 178.367 176.300 0.161 0.000 1.127 79 R CA 1.808 58.036 56.100 0.214 0.000 0.968 79 R CB -0.373 30.006 30.300 0.131 0.000 0.861 79 R HN 0.269 nan 8.270 nan 0.000 0.440 80 Q N -1.154 118.711 119.800 0.108 0.000 2.079 80 Q HA -0.216 4.124 4.340 0.001 0.000 0.200 80 Q C 1.990 178.026 176.000 0.061 0.000 0.974 80 Q CA 1.773 57.602 55.803 0.043 0.000 0.840 80 Q CB -0.222 28.493 28.738 -0.038 0.000 0.898 80 Q HN 0.510 nan 8.270 nan 0.000 0.430 81 H N 0.881 119.937 119.070 -0.023 0.000 2.319 81 H HA -0.113 4.444 4.556 0.001 0.000 0.299 81 H C 1.865 177.272 175.328 0.131 0.000 1.092 81 H CA 1.690 57.738 56.048 -0.000 0.000 1.302 81 H CB -0.174 29.556 29.762 -0.052 0.000 1.373 81 H HN 0.103 nan 8.280 nan 0.000 0.497 82 L N -0.261 121.119 121.223 0.262 0.000 2.042 82 L HA -0.200 4.140 4.340 0.001 0.000 0.210 82 L C 2.452 179.396 176.870 0.124 0.000 1.076 82 L CA 1.749 56.736 54.840 0.244 0.000 0.749 82 L CB -0.553 41.695 42.059 0.314 0.000 0.893 82 L HN 0.391 nan 8.230 nan 0.000 0.432 83 N N 0.116 118.878 118.700 0.102 0.000 2.120 83 N HA -0.162 4.578 4.740 0.001 0.000 0.188 83 N C 1.804 177.347 175.510 0.053 0.000 1.024 83 N CA 1.386 54.479 53.050 0.072 0.000 0.852 83 N CB -0.040 38.484 38.487 0.061 0.000 1.003 83 N HN 0.277 nan 8.380 nan 0.000 0.424 84 A N 0.179 123.017 122.820 0.030 0.000 1.908 84 A HA -0.209 4.111 4.320 0.001 0.000 0.218 84 A C 2.130 179.749 177.584 0.059 0.000 1.181 84 A CA 1.545 53.604 52.037 0.038 0.000 0.627 84 A CB -0.673 18.335 19.000 0.013 0.000 0.818 84 A HN 0.513 nan 8.150 nan 0.000 0.445 85 Q N -0.530 119.278 119.800 0.013 0.000 2.016 85 Q HA -0.041 4.299 4.340 0.001 0.000 0.200 85 Q C 2.119 178.157 176.000 0.064 0.000 0.978 85 Q CA 1.379 57.198 55.803 0.026 0.000 0.833 85 Q CB -0.330 28.398 28.738 -0.017 0.000 0.895 85 Q HN 0.662 nan 8.270 nan 0.000 0.427 86 L N 0.920 122.184 121.223 0.069 0.000 2.129 86 L HA -0.221 4.120 4.340 0.001 0.000 0.212 86 L C 2.169 179.085 176.870 0.077 0.000 1.087 86 L CA 0.876 55.761 54.840 0.074 0.000 0.757 86 L CB -0.330 41.775 42.059 0.078 0.000 0.896 86 L HN 0.222 nan 8.230 nan 0.000 0.434 87 E N 0.037 120.285 120.200 0.079 0.000 2.299 87 E HA 0.041 4.392 4.350 0.001 0.000 0.193 87 E C 1.211 177.872 176.600 0.102 0.000 0.998 87 E CA 0.610 57.058 56.400 0.081 0.000 0.851 87 E CB -0.108 29.635 29.700 0.072 0.000 0.795 87 E HN 0.441 nan 8.360 nan 0.000 0.492 88 G N 0.455 109.332 108.800 0.129 0.000 2.510 88 G HA2 0.254 4.214 3.960 0.001 0.000 0.280 88 G HA3 0.254 4.214 3.960 0.001 0.000 0.280 88 G C 0.376 175.378 174.900 0.171 0.000 1.386 88 G CA 0.318 45.519 45.100 0.169 0.000 1.047 88 G HN 0.144 nan 8.290 nan 0.000 0.527 89 T N -3.743 110.942 114.554 0.217 0.000 3.393 89 T HA 0.188 4.538 4.350 0.001 0.000 0.298 89 T C 0.496 175.420 174.700 0.374 0.000 1.004 89 T CA -0.145 62.100 62.100 0.242 0.000 0.956 89 T CB -0.042 68.944 68.868 0.197 0.000 1.182 89 T HN 0.521 nan 8.240 nan 0.000 0.497 90 Y N 1.064 121.478 120.300 0.190 0.000 2.472 90 Y HA 0.629 5.180 4.550 0.001 0.000 0.288 90 Y C 0.355 176.362 175.900 0.179 0.000 1.154 90 Y CA -0.391 57.841 58.100 0.219 0.000 1.238 90 Y CB 0.310 38.827 38.460 0.095 0.000 1.287 90 Y HN 0.267 nan 8.280 nan 0.000 0.524 91 S N 1.033 116.526 115.700 -0.345 0.000 2.532 91 S HA 0.576 5.047 4.470 0.001 0.000 0.299 91 S C -1.854 172.656 174.600 -0.151 0.000 1.105 91 S CA -0.709 57.227 58.200 -0.441 0.000 1.018 91 S CB 0.993 63.713 63.200 -0.800 0.000 1.021 91 S HN 0.316 nan 8.310 nan 0.000 0.483 92 L N 7.424 128.579 121.223 -0.113 0.000 2.294 92 L HA 0.681 5.022 4.340 0.001 0.000 0.283 92 L C -2.472 174.389 176.870 -0.015 0.000 1.015 92 L CA -1.754 53.055 54.840 -0.051 0.000 0.831 92 L CB 1.675 43.683 42.059 -0.085 0.000 1.217 92 L HN 0.412 nan 8.230 nan 0.000 0.420 93 P HA 0.366 nan 4.420 nan 0.000 0.285 93 P C -1.443 175.890 177.300 0.055 0.000 1.259 93 P CA -0.316 62.846 63.100 0.104 0.000 0.794 93 P CB 1.576 33.477 31.700 0.335 0.000 0.940 94 L N 3.288 124.477 121.223 -0.056 0.000 2.409 94 L HA 0.556 4.897 4.340 0.001 0.000 0.262 94 L C -0.104 176.806 176.870 0.066 0.000 0.992 94 L CA -1.063 53.781 54.840 0.006 0.000 0.817 94 L CB 2.195 44.237 42.059 -0.029 0.000 1.350 94 L HN 0.203 nan 8.230 nan 0.000 0.411 95 I N 1.426 122.073 120.570 0.129 0.000 2.404 95 I HA 0.516 4.687 4.170 0.001 0.000 0.293 95 I C 0.476 176.702 176.117 0.183 0.000 0.992 95 I CA -0.207 61.209 61.300 0.194 0.000 1.149 95 I CB 1.546 39.636 38.000 0.150 0.000 1.315 95 I HN 0.656 nan 8.210 nan 0.000 0.446 96 G N 4.023 112.966 108.800 0.239 0.000 2.379 96 G HA2 0.642 4.603 3.960 0.001 0.000 0.327 96 G HA3 0.642 4.603 3.960 0.001 0.000 0.327 96 G C -0.622 174.451 174.900 0.287 0.000 1.145 96 G CA -0.281 44.960 45.100 0.235 0.000 0.905 96 G HN 0.674 nan 8.290 nan 0.000 0.466 97 S N 0.265 116.141 115.700 0.293 0.000 2.595 97 S HA 0.711 5.182 4.470 0.001 0.000 0.281 97 S C -1.881 172.937 174.600 0.363 0.000 1.117 97 S CA -0.911 57.465 58.200 0.293 0.000 0.873 97 S CB 2.237 65.556 63.200 0.198 0.000 1.108 97 S HN 0.765 nan 8.310 nan 0.000 0.477 98 W N 2.250 123.578 121.300 0.046 0.000 2.647 98 W HA 0.507 5.168 4.660 0.001 0.000 0.328 98 W C -0.341 176.117 176.519 -0.102 0.000 1.018 98 W CA -0.501 56.739 57.345 -0.175 0.000 1.245 98 W CB -0.140 29.226 29.460 -0.157 0.000 1.356 98 W HN 1.111 nan 8.180 nan 0.000 0.443 99 H N 3.642 122.467 119.070 -0.409 0.000 2.791 99 H HA -0.135 4.421 4.556 0.001 0.000 0.302 99 H C 1.550 176.768 175.328 -0.185 0.000 1.198 99 H CA 1.820 57.622 56.048 -0.409 0.000 1.145 99 H CB -0.927 28.434 29.762 -0.669 0.000 1.385 99 H HN 1.095 nan 8.280 nan 0.000 0.409 100 G N -1.180 107.618 108.800 -0.004 0.000 2.234 100 G HA2 -0.341 3.619 3.960 0.001 0.000 0.260 100 G HA3 -0.341 3.619 3.960 0.001 0.000 0.260 100 G C 0.414 175.353 174.900 0.064 0.000 0.987 100 G CA 0.457 45.576 45.100 0.032 0.000 0.625 100 G HN 0.555 nan 8.290 nan 0.000 0.532 101 T N 2.549 117.154 114.554 0.084 0.000 2.729 101 T HA 0.462 4.812 4.350 0.001 0.000 0.296 101 T C -0.277 174.528 174.700 0.175 0.000 0.928 101 T CA -0.308 61.859 62.100 0.113 0.000 1.045 101 T CB 1.226 70.154 68.868 0.100 0.000 0.902 101 T HN 0.204 nan 8.240 nan 0.000 0.500 102 D N 2.497 123.025 120.400 0.214 0.000 2.425 102 D HA 0.356 4.996 4.640 0.001 0.000 0.247 102 D C 1.065 177.582 176.300 0.361 0.000 1.147 102 D CA 0.272 54.474 54.000 0.336 0.000 0.879 102 D CB 1.350 42.374 40.800 0.373 0.000 1.179 102 D HN 0.801 nan 8.370 nan 0.000 0.456 103 G N 1.066 110.012 108.800 0.244 0.000 3.873 103 G HA2 0.415 4.375 3.960 0.001 0.000 0.232 103 G HA3 0.415 4.375 3.960 0.001 0.000 0.232 103 G C 0.351 175.099 174.900 -0.254 0.000 1.097 103 G CA -0.103 44.906 45.100 -0.151 0.000 0.889 103 G HN 0.617 nan 8.290 nan 0.000 0.532 104 G N -0.493 108.372 108.800 0.109 0.000 2.706 104 G HA2 0.498 4.458 3.960 0.001 0.000 0.297 104 G HA3 0.498 4.458 3.960 0.001 0.000 0.297 104 G C -2.209 172.943 174.900 0.418 0.000 1.403 104 G CA -0.822 44.378 45.100 0.166 0.000 0.954 104 G HN 0.217 nan 8.290 nan 0.000 0.500 105 Y N 1.254 121.674 120.300 0.200 0.000 2.409 105 Y HA 0.804 5.354 4.550 0.001 0.000 0.343 105 Y C -1.414 174.578 175.900 0.153 0.000 0.973 105 Y CA -1.145 57.052 58.100 0.161 0.000 1.064 105 Y CB 1.768 40.250 38.460 0.037 0.000 1.207 105 Y HN 0.494 nan 8.280 nan 0.000 0.452 106 L N 4.438 125.317 121.223 -0.573 0.000 2.376 106 L HA 0.572 4.912 4.340 0.001 0.000 0.258 106 L C -1.256 175.365 176.870 -0.414 0.000 1.013 106 L CA -0.831 53.826 54.840 -0.304 0.000 0.822 106 L CB 2.578 44.591 42.059 -0.077 0.000 1.388 106 L HN 0.596 nan 8.230 nan 0.000 0.413 107 E N 1.668 121.855 120.200 -0.022 0.000 2.244 107 E HA 0.496 4.846 4.350 0.001 0.000 0.260 107 E C -1.613 175.030 176.600 0.072 0.000 0.884 107 E CA -0.740 55.707 56.400 0.079 0.000 0.777 107 E CB 2.755 32.667 29.700 0.353 0.000 1.197 107 E HN 0.277 nan 8.360 nan 0.000 0.416 108 L N 5.048 126.240 121.223 -0.050 0.000 2.280 108 L HA 0.420 4.760 4.340 0.001 0.000 0.287 108 L C -1.474 175.268 176.870 -0.214 0.000 1.023 108 L CA -0.462 54.260 54.840 -0.196 0.000 0.819 108 L CB 0.092 41.997 42.059 -0.257 0.000 1.212 108 L HN 0.418 nan 8.230 nan 0.000 0.420 109 Y N 1.877 121.956 120.300 -0.368 0.000 2.576 109 Y HA 0.645 5.196 4.550 0.001 0.000 0.346 109 Y C -1.365 174.402 175.900 -0.222 0.000 1.018 109 Y CA -2.128 55.759 58.100 -0.356 0.000 1.050 109 Y CB 0.490 38.733 38.460 -0.361 0.000 1.280 109 Y HN 0.498 nan 8.280 nan 0.000 0.474 110 W N 1.901 123.262 121.300 0.102 0.000 2.356 110 W HA 0.536 5.196 4.660 0.001 0.000 0.311 110 W C 1.012 177.621 176.519 0.149 0.000 1.328 110 W CA -0.089 57.279 57.345 0.038 0.000 1.251 110 W CB 1.569 31.064 29.460 0.057 0.000 1.280 110 W HN 0.922 nan 8.180 nan 0.000 0.524 111 A N 3.511 126.475 122.820 0.239 0.000 1.940 111 A HA -0.153 4.167 4.320 0.001 0.000 0.219 111 A C 2.082 179.812 177.584 0.243 0.000 1.176 111 A CA 2.012 54.209 52.037 0.267 0.000 0.631 111 A CB -0.743 18.384 19.000 0.212 0.000 0.814 111 A HN 0.745 nan 8.150 nan 0.000 0.446 112 A N -0.642 122.262 122.820 0.140 0.000 2.121 112 A HA -0.055 4.265 4.320 0.001 0.000 0.218 112 A C 1.845 179.400 177.584 -0.049 0.000 1.154 112 A CA 1.438 53.462 52.037 -0.022 0.000 0.679 112 A CB -0.262 18.672 19.000 -0.110 0.000 0.795 112 A HN 0.526 nan 8.150 nan 0.000 0.458 113 K N -0.190 120.250 120.400 0.067 0.000 2.387 113 K HA 0.102 4.422 4.320 0.001 0.000 0.198 113 K C -0.304 176.178 176.600 -0.197 0.000 1.022 113 K CA -0.081 56.163 56.287 -0.072 0.000 1.128 113 K CB 0.334 32.869 32.500 0.058 0.000 0.853 113 K HN 0.486 nan 8.250 nan 0.000 0.523 114 D N 0.127 120.552 120.400 0.042 0.000 2.374 114 D HA 0.169 4.810 4.640 0.001 0.000 0.239 114 D C 0.794 177.105 176.300 0.019 0.000 0.991 114 D CA -0.472 53.577 54.000 0.080 0.000 0.960 114 D CB 1.810 42.877 40.800 0.444 0.000 1.284 114 D HN -0.117 nan 8.370 nan 0.000 0.512 115 L N 2.160 123.423 121.223 0.066 0.000 2.465 115 L HA -0.062 4.279 4.340 0.001 0.000 0.224 115 L C 2.231 179.251 176.870 0.249 0.000 1.145 115 L CA 0.436 55.367 54.840 0.151 0.000 0.834 115 L CB -0.360 41.840 42.059 0.235 0.000 0.944 115 L HN 0.511 nan 8.230 nan 0.000 0.451 116 I N -2.867 117.885 120.570 0.304 0.000 2.614 116 I HA -0.167 4.004 4.170 0.001 0.000 0.258 116 I C 2.485 178.827 176.117 0.375 0.000 1.189 116 I CA 1.224 62.785 61.300 0.434 0.000 1.462 116 I CB -0.526 37.689 38.000 0.358 0.000 1.092 116 I HN 0.190 nan 8.210 nan 0.000 0.442 117 S N -0.077 115.713 115.700 0.151 0.000 2.547 117 S HA -0.131 4.339 4.470 0.001 0.000 0.235 117 S C 1.647 176.073 174.600 -0.289 0.000 0.980 117 S CA 0.647 58.794 58.200 -0.089 0.000 0.941 117 S CB -0.897 62.176 63.200 -0.210 0.000 0.763 117 S HN 0.585 nan 8.310 nan 0.000 0.532 118 H N -0.331 118.567 119.070 -0.287 0.000 2.548 118 H HA 0.199 4.755 4.556 0.001 0.000 0.265 118 H C 0.176 175.075 175.328 -0.715 0.000 0.969 118 H CA 0.544 56.262 56.048 -0.551 0.000 1.155 118 H CB 0.019 29.316 29.762 -0.775 0.000 1.394 118 H HN 0.652 nan 8.280 nan 0.000 0.570 119 Y N -0.643 119.680 120.300 0.037 0.000 2.531 119 Y HA 0.137 4.688 4.550 0.001 0.000 0.249 119 Y C -0.098 175.744 175.900 -0.097 0.000 1.168 119 Y CA -0.609 57.379 58.100 -0.187 0.000 1.226 119 Y CB 0.432 38.613 38.460 -0.465 0.000 1.177 119 Y HN 0.062 nan 8.280 nan 0.000 0.527 120 Y N -3.632 116.610 120.300 -0.097 0.000 2.741 120 Y HA 0.466 5.017 4.550 0.001 0.000 0.339 120 Y C -1.776 174.089 175.900 -0.059 0.000 1.226 120 Y CA -1.820 56.240 58.100 -0.068 0.000 1.072 120 Y CB 0.806 39.234 38.460 -0.053 0.000 1.331 120 Y HN -0.283 nan 8.280 nan 0.000 0.453 121 D N 2.507 122.725 120.400 -0.303 0.000 2.393 121 D HA 0.468 5.108 4.640 0.001 0.000 0.232 121 D C -0.158 175.736 176.300 -0.678 0.000 1.192 121 D CA 0.282 54.046 54.000 -0.394 0.000 0.882 121 D CB 1.237 41.943 40.800 -0.158 0.000 1.038 121 D HN 0.832 nan 8.370 nan 0.000 0.499 122 A N 2.700 124.957 122.820 -0.938 0.000 2.340 122 A HA 0.302 4.622 4.320 0.001 0.000 0.268 122 A C 0.200 177.631 177.584 -0.255 0.000 1.100 122 A CA -0.569 51.022 52.037 -0.743 0.000 0.803 122 A CB 0.610 19.242 19.000 -0.614 0.000 1.043 122 A HN 0.492 nan 8.150 nan 0.000 0.488 123 D N 1.108 121.466 120.400 -0.069 0.000 2.193 123 D HA 0.476 5.116 4.640 0.001 0.000 0.249 123 D C -1.815 174.478 176.300 -0.011 0.000 1.034 123 D CA -1.638 52.359 54.000 -0.004 0.000 0.902 123 D CB 1.365 42.215 40.800 0.083 0.000 1.182 123 D HN 0.153 nan 8.370 nan 0.000 0.436 124 P HA -0.145 nan 4.420 nan 0.000 0.217 124 P C -0.023 177.059 177.300 -0.364 0.000 1.148 124 P CA 1.254 64.216 63.100 -0.230 0.000 0.828 124 P CB 0.017 31.562 31.700 -0.259 0.000 0.783 125 Y N -1.453 118.848 120.300 0.002 0.000 2.524 125 Y HA 0.128 4.678 4.550 0.001 0.000 0.266 125 Y C 0.468 176.555 175.900 0.312 0.000 1.180 125 Y CA -0.578 57.616 58.100 0.156 0.000 1.244 125 Y CB -0.526 38.023 38.460 0.148 0.000 1.125 125 Y HN -0.141 nan 8.280 nan 0.000 0.524 126 D N 1.168 121.748 120.400 0.299 0.000 2.424 126 D HA 0.193 4.834 4.640 0.001 0.000 0.244 126 D C -0.333 176.076 176.300 0.183 0.000 1.134 126 D CA 0.602 54.744 54.000 0.236 0.000 0.881 126 D CB 1.125 42.066 40.800 0.235 0.000 1.191 126 D HN 0.147 nan 8.370 nan 0.000 0.445 127 L N 1.130 122.332 121.223 -0.035 0.000 2.362 127 L HA 0.612 4.952 4.340 0.001 0.000 0.271 127 L C 0.817 177.333 176.870 -0.588 0.000 1.002 127 L CA -0.759 53.885 54.840 -0.328 0.000 0.818 127 L CB 2.207 44.029 42.059 -0.394 0.000 1.298 127 L HN 0.334 nan 8.230 nan 0.000 0.420 128 G N 1.861 110.014 108.800 -1.078 0.000 2.454 128 G HA2 0.683 4.643 3.960 0.001 0.000 0.329 128 G HA3 0.683 4.643 3.960 0.001 0.000 0.329 128 G C -1.847 172.419 174.900 -1.056 0.000 1.177 128 G CA -0.383 43.909 45.100 -1.347 0.000 0.951 128 G HN 0.351 nan 8.290 nan 0.000 0.485 129 L N 1.160 121.986 121.223 -0.661 0.000 2.482 129 L HA 0.478 4.818 4.340 0.001 0.000 0.269 129 L C -1.279 175.580 176.870 -0.019 0.000 0.967 129 L CA -0.819 53.842 54.840 -0.299 0.000 0.851 129 L CB 1.524 43.443 42.059 -0.234 0.000 1.242 129 L HN 0.537 nan 8.230 nan 0.000 0.404 130 H N 3.957 123.156 119.070 0.215 0.000 2.459 130 H HA 0.875 5.431 4.556 0.001 0.000 0.332 130 H C -0.611 174.943 175.328 0.377 0.000 1.094 130 H CA -0.328 55.851 56.048 0.218 0.000 1.224 130 H CB 1.902 31.698 29.762 0.057 0.000 1.449 130 H HN 0.760 nan 8.280 nan 0.000 0.484 131 A N 1.756 124.921 122.820 0.575 0.000 2.449 131 A HA 0.785 5.106 4.320 0.001 0.000 0.302 131 A C -1.086 176.809 177.584 0.520 0.000 1.048 131 A CA -0.400 51.905 52.037 0.447 0.000 0.708 131 A CB 1.539 20.680 19.000 0.234 0.000 1.274 131 A HN 0.771 nan 8.150 nan 0.000 0.410 132 A N 2.037 125.035 122.820 0.296 0.000 2.427 132 A HA 0.684 5.005 4.320 0.001 0.000 0.298 132 A C -1.069 176.521 177.584 0.010 0.000 1.036 132 A CA -0.400 51.701 52.037 0.107 0.000 0.701 132 A CB 0.812 19.584 19.000 -0.379 0.000 1.250 132 A HN 0.662 nan 8.150 nan 0.000 0.412 133 I N 2.622 123.194 120.570 0.004 0.000 2.331 133 I HA 0.359 4.529 4.170 0.001 0.000 0.292 133 I C 1.405 177.410 176.117 -0.186 0.000 0.998 133 I CA -0.030 61.234 61.300 -0.059 0.000 1.267 133 I CB 0.962 38.985 38.000 0.038 0.000 1.386 133 I HN 0.823 nan 8.210 nan 0.000 0.476 134 A N 5.231 127.729 122.820 -0.537 0.000 1.873 134 A HA -0.095 4.225 4.320 0.001 0.000 0.215 134 A C 0.631 178.004 177.584 -0.351 0.000 1.186 134 A CA 0.885 52.434 52.037 -0.812 0.000 0.616 134 A CB -0.415 17.378 19.000 -2.012 0.000 0.823 134 A HN 0.684 nan 8.150 nan 0.000 0.442 135 D N 0.023 120.219 120.400 -0.340 0.000 2.339 135 D HA 0.354 4.995 4.640 0.001 0.000 0.256 135 D C 0.808 176.951 176.300 -0.262 0.000 1.214 135 D CA -0.116 53.731 54.000 -0.255 0.000 0.877 135 D CB 0.946 41.589 40.800 -0.262 0.000 1.111 135 D HN 0.070 nan 8.370 nan 0.000 0.478 136 L N 2.236 123.250 121.223 -0.349 0.000 2.187 136 L HA -0.165 4.175 4.340 0.001 0.000 0.213 136 L C 2.336 179.041 176.870 -0.275 0.000 1.100 136 L CA 1.262 55.804 54.840 -0.498 0.000 0.765 136 L CB -0.953 40.835 42.059 -0.451 0.000 0.904 136 L HN 0.429 nan 8.230 nan 0.000 0.437 137 S N -0.932 114.647 115.700 -0.202 0.000 2.387 137 S HA -0.128 4.342 4.470 0.001 0.000 0.226 137 S C 1.921 176.441 174.600 -0.133 0.000 1.026 137 S CA 0.571 58.684 58.200 -0.144 0.000 0.972 137 S CB -0.297 62.832 63.200 -0.119 0.000 0.814 137 S HN 0.434 nan 8.310 nan 0.000 0.477 138 K N 0.822 121.117 120.400 -0.175 0.000 2.366 138 K HA 0.176 4.497 4.320 0.001 0.000 0.198 138 K C 1.532 178.109 176.600 -0.040 0.000 1.044 138 K CA 0.728 56.916 56.287 -0.166 0.000 0.973 138 K CB -0.141 32.109 32.500 -0.417 0.000 0.767 138 K HN 0.270 nan 8.250 nan 0.000 0.475 139 V N 1.915 121.786 119.914 -0.072 0.000 3.380 139 V HA -0.108 4.012 4.120 0.001 0.000 0.268 139 V C 1.308 177.387 176.094 -0.025 0.000 1.168 139 V CA 1.154 63.440 62.300 -0.025 0.000 1.156 139 V CB -0.491 31.297 31.823 -0.059 0.000 0.785 139 V HN 0.337 nan 8.190 nan 0.000 0.487 140 N N 0.460 119.134 118.700 -0.042 0.000 2.482 140 N HA 0.036 4.776 4.740 0.001 0.000 0.179 140 N C 1.645 177.150 175.510 -0.009 0.000 1.039 140 N CA 0.228 53.259 53.050 -0.031 0.000 0.884 140 N CB 0.095 38.552 38.487 -0.050 0.000 1.113 140 N HN 0.244 nan 8.380 nan 0.000 0.440 141 R N 0.754 121.252 120.500 -0.004 0.000 2.328 141 R HA 0.177 4.517 4.340 0.001 0.000 0.206 141 R C 0.694 177.012 176.300 0.031 0.000 0.990 141 R CA 0.130 56.236 56.100 0.010 0.000 1.085 141 R CB -0.753 29.550 30.300 0.005 0.000 0.998 141 R HN 0.294 nan 8.270 nan 0.000 0.484 142 G N 0.061 108.883 108.800 0.036 0.000 2.176 142 G HA2 -0.358 3.603 3.960 0.001 0.000 0.252 142 G HA3 -0.358 3.603 3.960 0.001 0.000 0.252 142 G C 0.599 175.514 174.900 0.026 0.000 1.024 142 G CA 0.352 45.466 45.100 0.024 0.000 0.755 142 G HN 0.438 nan 8.290 nan 0.000 0.507 143 F N 1.273 121.168 119.950 -0.092 0.000 2.102 143 F HA 0.093 4.620 4.527 0.001 0.000 0.298 143 F C 2.369 178.095 175.800 -0.123 0.000 1.105 143 F CA 2.811 60.737 58.000 -0.123 0.000 1.239 143 F CB -0.628 38.295 39.000 -0.129 0.000 0.991 143 F HN 0.165 nan 8.300 nan 0.000 0.474 144 G N 1.218 109.969 108.800 -0.082 0.000 2.514 144 G HA2 -0.251 3.709 3.960 0.001 0.000 0.217 144 G HA3 -0.251 3.709 3.960 0.001 0.000 0.217 144 G C -0.621 174.141 174.900 -0.231 0.000 1.198 144 G CA 1.007 46.000 45.100 -0.178 0.000 0.780 144 G HN 0.389 nan 8.290 nan 0.000 0.565 145 P HA -0.028 nan 4.420 nan 0.000 0.225 145 P C 1.828 179.025 177.300 -0.172 0.000 1.148 145 P CA 0.583 63.597 63.100 -0.143 0.000 0.779 145 P CB 0.052 31.708 31.700 -0.074 0.000 0.780 146 L N -1.113 119.970 121.223 -0.235 0.000 2.209 146 L HA 0.060 4.400 4.340 0.001 0.000 0.207 146 L C 2.507 179.171 176.870 -0.344 0.000 1.094 146 L CA 1.308 55.997 54.840 -0.252 0.000 0.790 146 L CB -0.914 40.992 42.059 -0.257 0.000 0.932 146 L HN -0.156 nan 8.230 nan 0.000 0.447 147 L N -1.876 119.052 121.223 -0.492 0.000 2.249 147 L HA -0.064 4.276 4.340 0.001 0.000 0.207 147 L C 2.289 178.954 176.870 -0.341 0.000 1.090 147 L CA 0.402 54.915 54.840 -0.546 0.000 0.802 147 L CB -0.136 41.440 42.059 -0.806 0.000 0.947 147 L HN 0.228 nan 8.230 nan 0.000 0.453 148 L N 0.184 121.251 121.223 -0.261 0.000 2.051 148 L HA -0.229 4.111 4.340 0.001 0.000 0.214 148 L C -0.308 176.493 176.870 -0.116 0.000 1.076 148 L CA 1.734 56.477 54.840 -0.162 0.000 0.758 148 L CB -1.755 40.216 42.059 -0.146 0.000 0.890 148 L HN 0.229 nan 8.230 nan 0.000 0.433 149 P HA -0.183 nan 4.420 nan 0.000 0.215 149 P C 1.344 178.609 177.300 -0.058 0.000 1.157 149 P CA 1.498 64.564 63.100 -0.058 0.000 0.874 149 P CB -0.064 31.599 31.700 -0.061 0.000 0.790 150 R N -0.903 119.532 120.500 -0.109 0.000 2.092 150 R HA -0.023 4.317 4.340 0.001 0.000 0.231 150 R C 2.380 178.623 176.300 -0.095 0.000 1.119 150 R CA 1.128 57.168 56.100 -0.100 0.000 0.970 150 R CB -0.969 29.240 30.300 -0.152 0.000 0.864 150 R HN 0.256 nan 8.270 nan 0.000 0.440 151 I N 0.361 120.856 120.570 -0.124 0.000 2.142 151 I HA -0.251 3.919 4.170 0.001 0.000 0.240 151 I C 2.341 178.382 176.117 -0.126 0.000 1.078 151 I CA 1.147 62.378 61.300 -0.115 0.000 1.343 151 I CB -0.342 37.590 38.000 -0.114 0.000 1.046 151 I HN -0.048 nan 8.210 nan 0.000 0.405 152 V N 1.170 121.011 119.914 -0.121 0.000 2.332 152 V HA -0.334 3.787 4.120 0.001 0.000 0.248 152 V C 2.713 178.704 176.094 -0.172 0.000 1.055 152 V CA 2.145 64.322 62.300 -0.205 0.000 1.038 152 V CB -0.931 30.848 31.823 -0.073 0.000 0.651 152 V HN 0.520 nan 8.190 nan 0.000 0.450 153 A N -1.123 121.702 122.820 0.008 0.000 1.933 153 A HA -0.224 4.097 4.320 0.001 0.000 0.218 153 A C 2.542 180.164 177.584 0.063 0.000 1.175 153 A CA 2.151 54.258 52.037 0.117 0.000 0.628 153 A CB -0.681 18.366 19.000 0.080 0.000 0.814 153 A HN 0.494 nan 8.150 nan 0.000 0.444 154 S N -0.650 115.041 115.700 -0.015 0.000 2.368 154 S HA -0.114 4.357 4.470 0.001 0.000 0.224 154 S C 1.919 176.492 174.600 -0.046 0.000 1.029 154 S CA 1.521 59.708 58.200 -0.021 0.000 0.988 154 S CB -0.471 62.705 63.200 -0.040 0.000 0.838 154 S HN 0.300 nan 8.310 nan 0.000 0.462 155 V N 1.258 121.088 119.914 -0.139 0.000 2.287 155 V HA -0.156 3.964 4.120 0.001 0.000 0.248 155 V C 2.048 178.077 176.094 -0.109 0.000 1.053 155 V CA 2.123 64.296 62.300 -0.211 0.000 1.027 155 V CB -0.967 30.610 31.823 -0.410 0.000 0.646 155 V HN 0.564 nan 8.190 nan 0.000 0.447 156 F N 0.356 120.285 119.950 -0.034 0.000 2.171 156 F HA -0.168 4.359 4.527 0.001 0.000 0.300 156 F C 2.474 178.267 175.800 -0.012 0.000 1.090 156 F CA 0.988 58.977 58.000 -0.019 0.000 1.293 156 F CB -0.385 38.607 39.000 -0.013 0.000 1.013 156 F HN 0.142 nan 8.300 nan 0.000 0.486 157 A N 0.120 123.044 122.820 0.174 0.000 1.968 157 A HA -0.173 4.147 4.320 0.001 0.000 0.217 157 A C 1.732 179.357 177.584 0.068 0.000 1.169 157 A CA 1.597 53.692 52.037 0.097 0.000 0.638 157 A CB -0.927 18.113 19.000 0.067 0.000 0.812 157 A HN 0.450 nan 8.150 nan 0.000 0.446 158 N N -1.027 117.704 118.700 0.052 0.000 2.459 158 N HA -0.054 4.686 4.740 0.001 0.000 0.181 158 N C -0.065 175.485 175.510 0.066 0.000 1.046 158 N CA 0.766 53.840 53.050 0.040 0.000 0.904 158 N CB 0.211 38.701 38.487 0.004 0.000 0.964 158 N HN 0.399 nan 8.380 nan 0.000 0.444 159 E N -0.489 119.765 120.200 0.090 0.000 2.759 159 E HA 0.209 4.559 4.350 0.001 0.000 0.318 159 E C -2.311 174.350 176.600 0.102 0.000 1.093 159 E CA -1.779 54.694 56.400 0.122 0.000 0.762 159 E CB 1.004 30.829 29.700 0.207 0.000 1.543 159 E HN -0.148 nan 8.360 nan 0.000 0.381 160 P HA -0.164 nan 4.420 nan 0.000 0.217 160 P C 0.524 177.793 177.300 -0.053 0.000 1.148 160 P CA 1.102 64.201 63.100 -0.002 0.000 0.834 160 P CB 0.281 31.964 31.700 -0.028 0.000 0.783 161 R N -1.963 118.440 120.500 -0.163 0.000 2.276 161 R HA 0.041 4.381 4.340 0.001 0.000 0.203 161 R C 0.813 177.073 176.300 -0.067 0.000 1.017 161 R CA 0.110 56.023 56.100 -0.312 0.000 1.010 161 R CB -1.169 28.524 30.300 -1.011 0.000 0.900 161 R HN 0.219 nan 8.270 nan 0.000 0.469 162 C N 1.769 121.146 119.300 0.129 0.000 2.566 162 C HA 0.220 4.680 4.460 0.001 0.000 0.393 162 C C 1.057 176.188 174.990 0.234 0.000 1.309 162 C CA -0.649 58.545 59.018 0.293 0.000 1.801 162 C CB 0.023 27.966 27.740 0.339 0.000 2.493 162 C HN 0.415 nan 8.230 nan 0.000 0.575 163 R N 3.464 124.084 120.500 0.200 0.000 2.334 163 R HA 0.175 4.515 4.340 0.001 0.000 0.212 163 R C 0.440 176.838 176.300 0.164 0.000 0.897 163 R CA 0.305 56.470 56.100 0.108 0.000 1.056 163 R CB -0.403 29.942 30.300 0.074 0.000 1.046 163 R HN 0.910 nan 8.270 nan 0.000 0.513 164 R N -0.899 119.780 120.500 0.299 0.000 2.687 164 R HA 0.370 4.711 4.340 0.001 0.000 0.265 164 R C -1.323 175.061 176.300 0.140 0.000 1.048 164 R CA -0.791 55.482 56.100 0.288 0.000 0.884 164 R CB 0.718 31.112 30.300 0.156 0.000 1.258 164 R HN -0.261 nan 8.270 nan 0.000 0.469 165 I N 2.911 123.483 120.570 0.003 0.000 2.354 165 I HA 0.364 4.534 4.170 0.001 0.000 0.292 165 I C -0.056 175.738 176.117 -0.539 0.000 0.989 165 I CA -1.205 59.865 61.300 -0.382 0.000 1.188 165 I CB 1.595 39.260 38.000 -0.560 0.000 1.342 165 I HN 0.639 nan 8.210 nan 0.000 0.457 166 M N 6.589 125.824 119.600 -0.608 0.000 2.188 166 M HA 0.435 4.915 4.480 0.001 0.000 0.357 166 M C -0.885 175.019 176.300 -0.661 0.000 1.204 166 M CA -0.311 54.686 55.300 -0.505 0.000 1.095 166 M CB 0.550 32.943 32.600 -0.346 0.000 1.604 166 M HN 0.169 nan 8.290 nan 0.000 0.464 167 F N 2.145 122.093 119.950 -0.004 0.000 2.507 167 F HA 0.349 4.877 4.527 0.001 0.000 0.325 167 F C 0.235 176.111 175.800 0.127 0.000 1.116 167 F CA -1.255 56.772 58.000 0.045 0.000 0.930 167 F CB 1.604 40.622 39.000 0.031 0.000 1.146 167 F HN 0.546 nan 8.300 nan 0.000 0.447 168 D N 2.162 122.748 120.400 0.310 0.000 2.739 168 D HA 0.190 4.831 4.640 0.001 0.000 0.335 168 D C -2.976 173.436 176.300 0.187 0.000 1.216 168 D CA -1.637 52.508 54.000 0.242 0.000 0.808 168 D CB 0.289 41.204 40.800 0.191 0.000 1.121 168 D HN 0.159 nan 8.370 nan 0.000 0.499 169 P HA 0.055 nan 4.420 nan 0.000 0.271 169 P C 0.222 177.589 177.300 0.113 0.000 1.233 169 P CA -0.223 62.938 63.100 0.101 0.000 0.789 169 P CB 1.279 33.017 31.700 0.063 0.000 0.951 170 D N 0.080 120.523 120.400 0.072 0.000 2.443 170 D HA -0.086 4.555 4.640 0.001 0.000 0.239 170 D C 1.451 177.864 176.300 0.188 0.000 1.136 170 D CA 0.161 54.240 54.000 0.131 0.000 0.879 170 D CB 0.442 41.296 40.800 0.089 0.000 1.195 170 D HN 0.532 nan 8.370 nan 0.000 0.443 171 H N 2.340 121.433 119.070 0.039 0.000 2.489 171 H HA -0.055 4.501 4.556 0.001 0.000 0.295 171 H C 1.291 176.635 175.328 0.026 0.000 1.082 171 H CA 0.903 56.981 56.048 0.051 0.000 1.295 171 H CB 0.137 29.920 29.762 0.035 0.000 1.380 171 H HN 0.303 nan 8.280 nan 0.000 0.548 172 R N 0.232 120.557 120.500 -0.292 0.000 2.280 172 R HA 0.032 4.373 4.340 0.001 0.000 0.195 172 R C 0.608 176.833 176.300 -0.124 0.000 0.935 172 R CA 0.155 56.076 56.100 -0.297 0.000 1.033 172 R CB 0.203 30.292 30.300 -0.351 0.000 0.964 172 R HN 0.187 nan 8.270 nan 0.000 0.489 173 N N 2.059 120.722 118.700 -0.061 0.000 3.027 173 N HA -0.055 4.685 4.740 0.001 0.000 0.309 173 N C 0.632 176.094 175.510 -0.079 0.000 1.222 173 N CA 0.297 53.317 53.050 -0.049 0.000 1.187 173 N CB 0.413 38.887 38.487 -0.022 0.000 1.458 173 N HN 0.202 nan 8.380 nan 0.000 0.535 174 T N -1.737 112.760 114.554 -0.095 0.000 2.849 174 T HA -0.129 4.222 4.350 0.001 0.000 0.270 174 T C 1.767 176.359 174.700 -0.180 0.000 1.066 174 T CA 1.075 63.099 62.100 -0.127 0.000 1.130 174 T CB -0.096 68.708 68.868 -0.106 0.000 0.864 174 T HN 0.268 nan 8.240 nan 0.000 0.481 175 A N 1.788 124.520 122.820 -0.147 0.000 1.873 175 A HA -0.011 4.310 4.320 0.001 0.000 0.215 175 A C 2.649 180.085 177.584 -0.247 0.000 1.186 175 A CA 1.954 53.888 52.037 -0.171 0.000 0.616 175 A CB -1.348 17.596 19.000 -0.094 0.000 0.823 175 A HN 0.529 nan 8.150 nan 0.000 0.442 176 T N -0.267 114.166 114.554 -0.202 0.000 2.777 176 T HA -0.091 4.259 4.350 0.001 0.000 0.266 176 T C 2.035 176.510 174.700 -0.375 0.000 1.040 176 T CA 1.356 63.308 62.100 -0.247 0.000 1.141 176 T CB -0.227 68.547 68.868 -0.157 0.000 0.868 176 T HN 0.482 nan 8.240 nan 0.000 0.444 177 R N 0.879 121.183 120.500 -0.328 0.000 2.096 177 R HA 0.015 4.355 4.340 0.001 0.000 0.235 177 R C 2.717 178.671 176.300 -0.575 0.000 1.127 177 R CA 1.118 56.966 56.100 -0.420 0.000 0.968 177 R CB -0.207 30.010 30.300 -0.137 0.000 0.861 177 R HN 0.341 nan 8.270 nan 0.000 0.440 178 R N 0.332 120.465 120.500 -0.611 0.000 2.081 178 R HA -0.123 4.217 4.340 0.001 0.000 0.235 178 R C 2.278 177.809 176.300 -1.281 0.000 1.131 178 R CA 1.082 56.566 56.100 -1.028 0.000 0.960 178 R CB -0.390 29.210 30.300 -1.167 0.000 0.856 178 R HN 0.100 nan 8.270 nan 0.000 0.436 179 L N 0.379 121.102 121.223 -0.833 0.000 2.056 179 L HA -0.180 4.160 4.340 0.001 0.000 0.207 179 L C 2.130 178.757 176.870 -0.405 0.000 1.078 179 L CA 1.599 56.150 54.840 -0.481 0.000 0.749 179 L CB -0.353 41.518 42.059 -0.314 0.000 0.901 179 L HN 0.224 nan 8.230 nan 0.000 0.433 180 C N -0.398 118.568 119.300 -0.556 0.000 2.432 180 C HA -0.158 4.302 4.460 0.001 0.000 0.277 180 C C 2.574 177.361 174.990 -0.338 0.000 1.249 180 C CA 0.993 59.679 59.018 -0.554 0.000 1.725 180 C CB -0.910 26.198 27.740 -1.054 0.000 2.028 180 C HN 0.576 nan 8.230 nan 0.000 0.477 181 E N -0.600 119.365 120.200 -0.392 0.000 2.077 181 E HA -0.191 4.159 4.350 0.001 0.000 0.193 181 E C 2.034 178.648 176.600 0.024 0.000 0.989 181 E CA 1.336 57.652 56.400 -0.139 0.000 0.800 181 E CB -0.134 29.448 29.700 -0.196 0.000 0.746 181 E HN 0.713 nan 8.360 nan 0.000 0.452 182 W N 0.202 121.455 121.300 -0.078 0.000 2.465 182 W HA 0.101 4.762 4.660 0.000 0.000 0.268 182 W C 2.107 178.596 176.519 -0.051 0.000 1.242 182 W CA 0.655 57.966 57.345 -0.058 0.000 1.248 182 W CB -0.674 28.744 29.460 -0.070 0.000 1.118 182 W HN 0.077 nan 8.180 nan 0.000 0.587 183 A N -0.311 122.584 122.820 0.125 0.000 2.208 183 A HA 0.390 4.710 4.320 0.001 0.000 0.209 183 A C 1.847 179.478 177.584 0.078 0.000 1.161 183 A CA 1.286 53.363 52.037 0.066 0.000 0.782 183 A CB -0.690 18.298 19.000 -0.019 0.000 0.816 183 A HN 0.499 nan 8.150 nan 0.000 0.477 184 G N -1.941 106.917 108.800 0.096 0.000 2.131 184 G HA2 -0.227 3.733 3.960 0.001 0.000 0.223 184 G HA3 -0.227 3.733 3.960 0.001 0.000 0.223 184 G C 0.179 175.162 174.900 0.138 0.000 0.990 184 G CA -0.124 45.041 45.100 0.110 0.000 0.671 184 G HN 0.564 nan 8.290 nan 0.000 0.521 185 C N 0.835 120.232 119.300 0.161 0.000 2.657 185 C HA 0.497 4.957 4.460 0.001 0.000 0.404 185 C C 1.115 176.282 174.990 0.296 0.000 1.291 185 C CA -0.250 58.919 59.018 0.251 0.000 2.218 185 C CB 0.664 28.599 27.740 0.325 0.000 2.687 185 C HN 0.481 nan 8.230 nan 0.000 0.634 186 K N 1.462 122.018 120.400 0.259 0.000 2.234 186 K HA 0.310 4.630 4.320 0.001 0.000 0.282 186 K C -0.554 176.180 176.600 0.223 0.000 1.039 186 K CA -0.142 56.270 56.287 0.209 0.000 0.928 186 K CB 0.686 33.264 32.500 0.130 0.000 1.039 186 K HN 0.540 nan 8.250 nan 0.000 0.470 187 F N 4.135 124.084 119.950 -0.002 0.000 2.438 187 F HA 0.136 4.664 4.527 0.001 0.000 0.356 187 F C 0.212 175.907 175.800 -0.174 0.000 1.099 187 F CA -0.528 57.313 58.000 -0.265 0.000 1.185 187 F CB 0.385 39.255 39.000 -0.218 0.000 1.115 187 F HN 0.425 nan 8.300 nan 0.000 0.526 188 L N 6.002 126.761 121.223 -0.773 0.000 2.965 188 L HA 0.400 4.741 4.340 0.001 0.000 0.254 188 L C 0.615 177.100 176.870 -0.641 0.000 1.220 188 L CA 0.079 54.602 54.840 -0.528 0.000 1.023 188 L CB -0.604 41.303 42.059 -0.255 0.000 1.355 188 L HN 0.980 nan 8.230 nan 0.000 0.545 189 G N 0.712 108.520 108.800 -1.654 0.000 2.699 189 G HA2 -0.160 3.800 3.960 0.001 0.000 0.686 189 G HA3 -0.160 3.800 3.960 0.001 0.000 0.686 189 G C -0.701 173.803 174.900 -0.660 0.000 1.301 189 G CA -0.837 43.582 45.100 -1.136 0.000 0.816 189 G HN 0.214 nan 8.290 nan 0.000 0.595 190 E N 0.628 120.568 120.200 -0.433 0.000 2.277 190 E HA 0.572 4.922 4.350 0.001 0.000 0.274 190 E C -0.381 175.833 176.600 -0.644 0.000 1.022 190 E CA -0.607 55.646 56.400 -0.245 0.000 0.853 190 E CB 1.037 30.714 29.700 -0.039 0.000 1.086 190 E HN 0.511 nan 8.360 nan 0.000 0.397 191 H N 1.293 120.252 119.070 -0.186 0.000 2.947 191 H HA 0.154 4.711 4.556 0.001 0.000 0.354 191 H C -1.153 173.976 175.328 -0.333 0.000 1.085 191 H CA -0.689 55.196 56.048 -0.272 0.000 1.253 191 H CB 1.639 31.130 29.762 -0.451 0.000 1.757 191 H HN 0.444 nan 8.280 nan 0.000 0.523 192 D N 2.902 123.217 120.400 -0.142 0.000 2.336 192 D HA 0.102 4.742 4.640 0.001 0.000 0.249 192 D C 0.704 176.928 176.300 -0.127 0.000 1.213 192 D CA 0.305 54.224 54.000 -0.136 0.000 0.870 192 D CB 1.413 42.172 40.800 -0.069 0.000 1.076 192 D HN 0.580 nan 8.370 nan 0.000 0.483 193 T N -0.893 113.571 114.554 -0.149 0.000 2.889 193 T HA 0.289 4.639 4.350 0.001 0.000 0.278 193 T C 0.470 175.185 174.700 0.026 0.000 0.995 193 T CA -0.714 61.356 62.100 -0.048 0.000 0.966 193 T CB 0.932 69.750 68.868 -0.084 0.000 1.237 193 T HN 0.043 nan 8.240 nan 0.000 0.591 194 T N 2.992 117.592 114.554 0.077 0.000 2.771 194 T HA 0.187 4.538 4.350 0.001 0.000 0.277 194 T C 0.447 175.175 174.700 0.047 0.000 0.919 194 T CA 0.245 62.382 62.100 0.061 0.000 1.163 194 T CB -1.148 67.764 68.868 0.073 0.000 0.876 194 T HN 0.718 nan 8.240 nan 0.000 0.545 195 N N 1.623 120.342 118.700 0.032 0.000 2.994 195 N HA -0.148 4.592 4.740 0.001 0.000 0.221 195 N C 0.112 175.636 175.510 0.023 0.000 0.900 195 N CA 1.152 54.223 53.050 0.034 0.000 1.008 195 N CB -0.517 38.003 38.487 0.055 0.000 1.053 195 N HN 0.816 nan 8.380 nan 0.000 0.580 196 R N -0.569 119.928 120.500 -0.006 0.000 2.663 196 R HA 0.615 4.956 4.340 0.001 0.000 0.267 196 R C -1.207 175.026 176.300 -0.111 0.000 1.038 196 R CA -0.908 55.175 56.100 -0.028 0.000 0.886 196 R CB 1.731 32.031 30.300 0.000 0.000 1.249 196 R HN 0.003 nan 8.270 nan 0.000 0.463 197 R N 2.938 123.310 120.500 -0.215 0.000 2.255 197 R HA 0.435 4.775 4.340 0.001 0.000 0.326 197 R C -0.386 175.770 176.300 -0.239 0.000 0.986 197 R CA -0.424 55.415 56.100 -0.436 0.000 0.847 197 R CB 1.143 30.754 30.300 -1.149 0.000 1.111 197 R HN 0.787 nan 8.270 nan 0.000 0.452 198 M N 2.219 121.743 119.600 -0.127 0.000 2.724 198 M HA 0.776 5.256 4.480 0.001 0.000 0.310 198 M C -1.080 175.272 176.300 0.087 0.000 1.217 198 M CA -0.878 54.434 55.300 0.021 0.000 0.894 198 M CB 2.455 35.057 32.600 0.004 0.000 1.719 198 M HN 0.503 nan 8.290 nan 0.000 0.479 199 A N 2.502 125.440 122.820 0.196 0.000 2.291 199 A HA 0.730 5.050 4.320 0.001 0.000 0.311 199 A C -1.379 176.348 177.584 0.239 0.000 1.224 199 A CA -0.657 51.545 52.037 0.277 0.000 0.821 199 A CB 0.854 20.125 19.000 0.453 0.000 1.172 199 A HN 0.854 nan 8.150 nan 0.000 0.494 200 L N 3.045 124.277 121.223 0.016 0.000 2.289 200 L HA 0.743 5.083 4.340 0.001 0.000 0.285 200 L C -1.418 175.341 176.870 -0.185 0.000 1.049 200 L CA -0.098 54.734 54.840 -0.012 0.000 0.804 200 L CB 0.517 42.529 42.059 -0.080 0.000 1.195 200 L HN 0.612 nan 8.230 nan 0.000 0.428 201 Y N 3.206 123.559 120.300 0.088 0.000 2.536 201 Y HA 0.777 5.328 4.550 0.001 0.000 0.347 201 Y C -0.089 175.848 175.900 0.061 0.000 1.000 201 Y CA -0.813 57.365 58.100 0.130 0.000 1.051 201 Y CB 2.162 40.757 38.460 0.224 0.000 1.259 201 Y HN 0.675 nan 8.280 nan 0.000 0.468 202 A N 2.674 125.627 122.820 0.221 0.000 2.311 202 A HA 0.631 4.951 4.320 0.001 0.000 0.306 202 A C -1.823 175.884 177.584 0.205 0.000 1.189 202 A CA -0.608 51.499 52.037 0.117 0.000 0.791 202 A CB 0.667 19.686 19.000 0.031 0.000 1.172 202 A HN 0.654 nan 8.150 nan 0.000 0.481 203 L N 2.933 124.292 121.223 0.227 0.000 2.268 203 L HA 0.397 4.738 4.340 0.001 0.000 0.289 203 L C -0.057 176.966 176.870 0.255 0.000 1.064 203 L CA 0.020 55.028 54.840 0.281 0.000 0.824 203 L CB 0.453 42.758 42.059 0.410 0.000 1.202 203 L HN 0.635 nan 8.230 nan 0.000 0.433 204 E N 3.764 124.067 120.200 0.173 0.000 2.373 204 E HA 0.293 4.643 4.350 0.001 0.000 0.267 204 E C -0.013 176.573 176.600 -0.024 0.000 1.032 204 E CA -0.051 56.404 56.400 0.093 0.000 0.889 204 E CB 1.017 30.746 29.700 0.048 0.000 0.984 204 E HN 0.752 nan 8.360 nan 0.000 0.425 205 A N 4.418 127.081 122.820 -0.260 0.000 2.425 205 A HA 0.278 4.598 4.320 0.001 0.000 0.242 205 A C -1.958 175.354 177.584 -0.453 0.000 1.077 205 A CA -0.982 50.520 52.037 -0.891 0.000 0.781 205 A CB -0.575 17.864 19.000 -0.936 0.000 1.020 205 A HN 0.342 nan 8.150 nan 0.000 0.494 206 P HA 0.087 nan 4.420 nan 0.000 0.264 206 P C 0.150 177.356 177.300 -0.157 0.000 1.183 206 P CA 0.462 63.439 63.100 -0.206 0.000 0.763 206 P CB 0.188 31.789 31.700 -0.165 0.000 0.807 207 T N 0.389 114.888 114.554 -0.092 0.000 2.765 207 T HA 0.315 4.666 4.350 0.001 0.000 0.284 207 T C 0.419 175.082 174.700 -0.061 0.000 0.946 207 T CA -0.408 61.652 62.100 -0.066 0.000 1.185 207 T CB -0.705 68.139 68.868 -0.039 0.000 0.887 207 T HN 0.513 nan 8.240 nan 0.000 0.532 208 T N 0.327 114.843 114.554 -0.063 0.000 2.807 208 T HA 0.847 5.198 4.350 0.001 0.000 0.277 208 T C 0.351 175.028 174.700 -0.039 0.000 1.006 208 T CA -0.425 61.644 62.100 -0.052 0.000 1.006 208 T CB 1.155 69.987 68.868 -0.061 0.000 1.274 208 T HN 2.081 nan 8.240 nan 0.000 0.569 209 A N 0.000 122.801 122.820 -0.032 0.000 2.254 209 A HA 0.000 4.320 4.320 0.001 0.000 0.244 209 A CA 0.000 52.022 52.037 -0.025 0.000 0.836 209 A CB 0.000 18.984 19.000 -0.026 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486