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 3ciu_1_A DATA FIRST_RESID 2 DATA SEQUENCE LSAADKGNVK AAWGKVGGHA AEYGAEALER MFLSFPTTKT YFPHFDLSHG DATA SEQUENCE SAQVKGHGAK VAAALTKAVE HLDDLPGALS ELSDLHAHKL RVDPVNFKLL DATA SEQUENCE SHSLLVTLAS HLPSDFTPAV HASLDKFLAN VSTVLTSKYR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.875 176.870 0.008 0.000 1.165 2 L CA 0.000 54.850 54.840 0.016 0.000 0.813 2 L CB 0.000 42.081 42.059 0.036 0.000 0.961 3 S N 1.217 116.920 115.700 0.006 0.000 2.617 3 S HA 0.534 5.002 4.470 -0.003 0.000 0.259 3 S C 1.193 175.791 174.600 -0.002 0.000 1.301 3 S CA 0.089 58.289 58.200 -0.000 0.000 0.984 3 S CB 1.574 64.773 63.200 -0.002 0.000 0.954 3 S HN 0.721 nan 8.310 nan 0.000 0.572 4 A N 0.476 123.293 122.820 -0.005 0.000 1.968 4 A HA 0.304 4.622 4.320 -0.003 0.000 0.217 4 A C 2.282 179.860 177.584 -0.011 0.000 1.169 4 A CA 1.291 53.324 52.037 -0.008 0.000 0.638 4 A CB -1.508 17.488 19.000 -0.007 0.000 0.812 4 A HN 1.216 nan 8.150 nan 0.000 0.446 5 A N -0.051 122.762 122.820 -0.010 0.000 1.929 5 A HA -0.083 4.235 4.320 -0.003 0.000 0.216 5 A C 1.749 179.323 177.584 -0.017 0.000 1.176 5 A CA 1.634 53.663 52.037 -0.013 0.000 0.628 5 A CB -0.437 18.556 19.000 -0.012 0.000 0.816 5 A HN 0.405 nan 8.150 nan 0.000 0.444 6 D N 0.197 120.590 120.400 -0.012 0.000 2.087 6 D HA -0.148 4.490 4.640 -0.003 0.000 0.192 6 D C 1.908 178.192 176.300 -0.028 0.000 0.993 6 D CA 1.506 55.500 54.000 -0.011 0.000 0.828 6 D CB -0.285 40.520 40.800 0.009 0.000 0.968 6 D HN 0.448 nan 8.370 nan 0.000 0.448 7 K N 0.020 120.405 120.400 -0.026 0.000 2.074 7 K HA -0.116 4.202 4.320 -0.003 0.000 0.209 7 K C 2.149 178.714 176.600 -0.058 0.000 1.048 7 K CA 1.346 57.606 56.287 -0.046 0.000 0.926 7 K CB -0.372 32.112 32.500 -0.027 0.000 0.713 7 K HN 0.149 nan 8.250 nan 0.000 0.444 8 G N 1.211 109.988 108.800 -0.038 0.000 2.402 8 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.216 8 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.216 8 G C 1.377 176.257 174.900 -0.034 0.000 1.162 8 G CA 0.581 45.662 45.100 -0.032 0.000 0.777 8 G HN 0.176 nan 8.290 nan 0.000 0.539 9 N N 0.351 119.029 118.700 -0.037 0.000 2.084 9 N HA -0.096 4.642 4.740 -0.003 0.000 0.190 9 N C 2.410 177.891 175.510 -0.048 0.000 1.030 9 N CA 1.104 54.132 53.050 -0.037 0.000 0.849 9 N CB -0.466 37.997 38.487 -0.041 0.000 1.012 9 N HN 0.162 nan 8.380 nan 0.000 0.423 10 V N 1.541 121.398 119.914 -0.094 0.000 2.343 10 V HA -0.213 3.905 4.120 -0.003 0.000 0.247 10 V C 2.225 178.247 176.094 -0.120 0.000 1.051 10 V CA 1.485 63.678 62.300 -0.178 0.000 1.036 10 V CB -0.367 31.214 31.823 -0.404 0.000 0.654 10 V HN 0.303 nan 8.190 nan 0.000 0.451 11 K N 0.247 120.588 120.400 -0.098 0.000 2.009 11 K HA -0.181 4.137 4.320 -0.003 0.000 0.210 11 K C 2.317 178.942 176.600 0.042 0.000 1.049 11 K CA 1.677 57.949 56.287 -0.025 0.000 0.929 11 K CB -0.491 31.988 32.500 -0.034 0.000 0.714 11 K HN 0.472 nan 8.250 nan 0.000 0.440 12 A N 1.211 124.044 122.820 0.022 0.000 1.933 12 A HA -0.112 4.206 4.320 -0.003 0.000 0.218 12 A C 2.302 179.925 177.584 0.065 0.000 1.175 12 A CA 1.844 53.902 52.037 0.035 0.000 0.628 12 A CB -0.615 18.394 19.000 0.016 0.000 0.814 12 A HN 0.367 nan 8.150 nan 0.000 0.444 13 A N -1.618 121.252 122.820 0.083 0.000 1.855 13 A HA -0.155 4.163 4.320 -0.003 0.000 0.215 13 A C 2.144 179.856 177.584 0.213 0.000 1.191 13 A CA 1.193 53.312 52.037 0.136 0.000 0.613 13 A CB -0.884 18.196 19.000 0.134 0.000 0.829 13 A HN 0.804 nan 8.150 nan 0.000 0.442 14 W N 0.618 121.910 121.300 -0.013 0.000 2.465 14 W HA -0.077 4.582 4.660 -0.002 0.000 0.268 14 W C 2.022 178.552 176.519 0.018 0.000 1.242 14 W CA 0.916 58.264 57.345 0.006 0.000 1.248 14 W CB -0.035 29.394 29.460 -0.051 0.000 1.118 14 W HN 0.439 nan 8.180 nan 0.000 0.587 15 G N 0.401 109.272 108.800 0.119 0.000 2.394 15 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.215 15 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.215 15 G C 1.590 176.489 174.900 -0.002 0.000 1.165 15 G CA 0.513 45.635 45.100 0.035 0.000 0.784 15 G HN -0.045 nan 8.290 nan 0.000 0.535 16 K N 0.468 120.885 120.400 0.028 0.000 2.148 16 K HA 0.022 4.340 4.320 -0.003 0.000 0.204 16 K C 2.643 179.260 176.600 0.029 0.000 1.050 16 K CA 0.501 56.811 56.287 0.037 0.000 0.942 16 K CB -0.535 32.005 32.500 0.067 0.000 0.724 16 K HN 0.276 nan 8.250 nan 0.000 0.446 17 V N 0.151 120.042 119.914 -0.038 0.000 2.261 17 V HA -0.186 3.932 4.120 -0.003 0.000 0.246 17 V C 1.850 177.837 176.094 -0.179 0.000 1.047 17 V CA 1.778 64.009 62.300 -0.115 0.000 1.015 17 V CB -1.188 30.336 31.823 -0.499 0.000 0.642 17 V HN 0.588 nan 8.190 nan 0.000 0.446 18 G N 0.171 108.826 108.800 -0.242 0.000 2.591 18 G HA2 -0.311 3.647 3.960 -0.003 0.000 0.298 18 G HA3 -0.311 3.647 3.960 -0.003 0.000 0.298 18 G C 0.962 175.705 174.900 -0.261 0.000 1.195 18 G CA 0.415 45.395 45.100 -0.200 0.000 0.989 18 G HN 1.083 nan 8.290 nan 0.000 0.551 19 G N -1.340 107.291 108.800 -0.282 0.000 2.985 19 G HA2 0.269 4.227 3.960 -0.003 0.000 0.209 19 G HA3 0.269 4.227 3.960 -0.003 0.000 0.209 19 G C 1.174 175.833 174.900 -0.403 0.000 1.165 19 G CA 1.296 46.211 45.100 -0.309 0.000 0.776 19 G HN 0.709 nan 8.290 nan 0.000 0.541 20 H N 0.613 119.446 119.070 -0.395 0.000 2.529 20 H HA 0.151 4.705 4.556 -0.004 0.000 0.277 20 H C 2.745 177.581 175.328 -0.819 0.000 0.999 20 H CA 0.607 56.267 56.048 -0.647 0.000 1.256 20 H CB 0.021 29.267 29.762 -0.861 0.000 1.402 20 H HN 0.366 nan 8.280 nan 0.000 0.566 21 A N 1.448 123.974 122.820 -0.490 0.000 1.971 21 A HA -0.275 4.043 4.320 -0.003 0.000 0.222 21 A C 2.722 180.195 177.584 -0.185 0.000 1.182 21 A CA 1.983 53.798 52.037 -0.369 0.000 0.649 21 A CB -0.857 17.934 19.000 -0.347 0.000 0.818 21 A HN 0.454 nan 8.150 nan 0.000 0.458 22 A N -0.593 122.126 122.820 -0.168 0.000 1.892 22 A HA -0.246 4.072 4.320 -0.003 0.000 0.218 22 A C 2.098 179.645 177.584 -0.061 0.000 1.188 22 A CA 1.976 53.967 52.037 -0.076 0.000 0.631 22 A CB -0.582 18.374 19.000 -0.073 0.000 0.822 22 A HN 0.717 nan 8.150 nan 0.000 0.447 23 E N -1.619 118.494 120.200 -0.145 0.000 2.106 23 E HA -0.196 4.152 4.350 -0.003 0.000 0.192 23 E C 1.714 178.340 176.600 0.042 0.000 0.984 23 E CA 1.157 57.506 56.400 -0.085 0.000 0.806 23 E CB -0.206 29.397 29.700 -0.163 0.000 0.750 23 E HN 0.691 nan 8.360 nan 0.000 0.458 24 Y N -0.000 120.236 120.300 -0.106 0.000 2.314 24 Y HA 0.069 4.617 4.550 -0.004 0.000 0.293 24 Y C 2.491 178.391 175.900 0.000 0.000 1.129 24 Y CA 0.949 58.991 58.100 -0.098 0.000 1.201 24 Y CB -1.122 37.251 38.460 -0.144 0.000 0.999 24 Y HN 0.142 nan 8.280 nan 0.000 0.541 25 G N -0.477 108.428 108.800 0.175 0.000 2.422 25 G HA2 -0.136 3.822 3.960 -0.003 0.000 0.218 25 G HA3 -0.136 3.822 3.960 -0.003 0.000 0.218 25 G C 1.900 176.869 174.900 0.115 0.000 1.140 25 G CA 0.952 46.138 45.100 0.142 0.000 0.775 25 G HN 0.443 nan 8.290 nan 0.000 0.545 26 A N 0.465 123.349 122.820 0.106 0.000 1.930 26 A HA 0.107 4.425 4.320 -0.003 0.000 0.215 26 A C 2.091 179.747 177.584 0.119 0.000 1.176 26 A CA 1.801 53.903 52.037 0.108 0.000 0.632 26 A CB -0.306 18.743 19.000 0.081 0.000 0.819 26 A HN 0.447 nan 8.150 nan 0.000 0.445 27 E N 0.043 120.317 120.200 0.123 0.000 2.028 27 E HA -0.091 4.257 4.350 -0.003 0.000 0.191 27 E C 2.161 178.814 176.600 0.089 0.000 0.988 27 E CA 0.959 57.429 56.400 0.116 0.000 0.799 27 E CB -0.289 29.500 29.700 0.148 0.000 0.755 27 E HN 0.473 nan 8.360 nan 0.000 0.447 28 A N 1.170 124.039 122.820 0.082 0.000 1.997 28 A HA -0.219 4.099 4.320 -0.003 0.000 0.221 28 A C 2.161 179.758 177.584 0.021 0.000 1.172 28 A CA 1.364 53.427 52.037 0.043 0.000 0.645 28 A CB -0.656 18.381 19.000 0.062 0.000 0.813 28 A HN 0.341 nan 8.150 nan 0.000 0.454 29 L N -1.628 119.635 121.223 0.067 0.000 2.034 29 L HA -0.135 4.203 4.340 -0.003 0.000 0.203 29 L C 2.671 179.656 176.870 0.192 0.000 1.074 29 L CA 1.667 56.561 54.840 0.089 0.000 0.748 29 L CB -0.598 41.622 42.059 0.268 0.000 0.905 29 L HN 0.535 nan 8.230 nan 0.000 0.439 30 E N 0.257 120.599 120.200 0.238 0.000 2.130 30 E HA -0.262 4.086 4.350 -0.003 0.000 0.196 30 E C 2.288 178.975 176.600 0.145 0.000 0.998 30 E CA 1.281 57.820 56.400 0.232 0.000 0.806 30 E CB 0.127 29.910 29.700 0.137 0.000 0.738 30 E HN 0.314 nan 8.360 nan 0.000 0.459 31 R N -0.315 120.227 120.500 0.070 0.000 2.148 31 R HA -0.070 4.268 4.340 -0.003 0.000 0.227 31 R C 2.403 178.705 176.300 0.003 0.000 1.103 31 R CA 1.251 57.360 56.100 0.015 0.000 0.983 31 R CB -0.184 30.109 30.300 -0.012 0.000 0.874 31 R HN 0.339 nan 8.270 nan 0.000 0.451 32 M N -0.150 119.442 119.600 -0.013 0.000 2.160 32 M HA -0.056 4.422 4.480 -0.003 0.000 0.264 32 M C 1.110 177.394 176.300 -0.028 0.000 1.073 32 M CA 1.660 56.959 55.300 -0.003 0.000 1.142 32 M CB 0.096 32.558 32.600 -0.231 0.000 1.358 32 M HN -0.021 nan 8.290 nan 0.000 0.422 33 F N 0.445 120.457 119.950 0.103 0.000 2.451 33 F HA -0.077 4.448 4.527 -0.003 0.000 0.299 33 F C 1.916 177.741 175.800 0.042 0.000 1.101 33 F CA 0.960 59.010 58.000 0.084 0.000 1.436 33 F CB -0.536 38.496 39.000 0.053 0.000 1.074 33 F HN 0.160 nan 8.300 nan 0.000 0.553 34 L N -1.731 119.577 121.223 0.142 0.000 2.298 34 L HA -0.048 4.290 4.340 -0.003 0.000 0.209 34 L C 2.224 179.046 176.870 -0.079 0.000 1.084 34 L CA 0.615 55.479 54.840 0.040 0.000 0.816 34 L CB -0.217 41.854 42.059 0.020 0.000 0.967 34 L HN -0.051 nan 8.230 nan 0.000 0.460 35 S N -0.669 114.898 115.700 -0.221 0.000 2.421 35 S HA 0.117 4.585 4.470 -0.003 0.000 0.224 35 S C 0.142 174.278 174.600 -0.773 0.000 1.035 35 S CA 0.501 58.340 58.200 -0.602 0.000 0.953 35 S CB 0.133 62.761 63.200 -0.952 0.000 0.810 35 S HN 0.176 nan 8.310 nan 0.000 0.497 36 F N 1.614 121.590 119.950 0.042 0.000 2.564 36 F HA 0.393 4.919 4.527 -0.002 0.000 0.361 36 F C -2.163 173.683 175.800 0.076 0.000 1.161 36 F CA -2.394 55.634 58.000 0.046 0.000 1.198 36 F CB 1.048 40.063 39.000 0.026 0.000 1.424 36 F HN -0.046 nan 8.300 nan 0.000 0.517 37 P HA -0.125 nan 4.420 nan 0.000 0.228 37 P C 1.338 178.759 177.300 0.203 0.000 1.151 37 P CA 1.234 64.445 63.100 0.186 0.000 0.770 37 P CB -0.202 31.569 31.700 0.119 0.000 0.786 38 T N -3.388 111.287 114.554 0.201 0.000 3.055 38 T HA -0.073 4.275 4.350 -0.003 0.000 0.265 38 T C 1.688 176.529 174.700 0.234 0.000 1.111 38 T CA 1.547 63.755 62.100 0.180 0.000 1.118 38 T CB -1.492 67.465 68.868 0.148 0.000 0.909 38 T HN 0.231 nan 8.240 nan 0.000 0.501 39 T N 0.486 115.206 114.554 0.276 0.000 2.995 39 T HA 0.079 4.427 4.350 -0.003 0.000 0.269 39 T C 1.683 176.686 174.700 0.503 0.000 1.091 39 T CA 0.372 62.671 62.100 0.331 0.000 1.128 39 T CB -0.455 68.497 68.868 0.139 0.000 0.891 39 T HN 0.425 nan 8.240 nan 0.000 0.492 40 K N 1.616 122.312 120.400 0.494 0.000 2.515 40 K HA -0.013 4.305 4.320 -0.003 0.000 0.196 40 K C 2.333 179.119 176.600 0.310 0.000 1.038 40 K CA 1.329 57.920 56.287 0.506 0.000 0.967 40 K CB -0.300 32.404 32.500 0.340 0.000 0.780 40 K HN 0.664 nan 8.250 nan 0.000 0.483 41 T N -2.783 111.912 114.554 0.234 0.000 3.067 41 T HA -0.042 4.306 4.350 -0.003 0.000 0.257 41 T C 1.570 176.246 174.700 -0.040 0.000 1.105 41 T CA 0.328 62.466 62.100 0.064 0.000 1.104 41 T CB -0.211 68.643 68.868 -0.024 0.000 0.925 41 T HN 0.153 nan 8.240 nan 0.000 0.498 42 Y N 0.534 120.844 120.300 0.017 0.000 2.457 42 Y HA 0.335 4.883 4.550 -0.005 0.000 0.292 42 Y C 0.363 175.986 175.900 -0.462 0.000 1.125 42 Y CA 0.037 58.010 58.100 -0.213 0.000 1.254 42 Y CB 0.014 38.294 38.460 -0.299 0.000 1.012 42 Y HN 0.237 nan 8.280 nan 0.000 0.555 43 F N 0.878 120.861 119.950 0.056 0.000 2.371 43 F HA 0.320 4.845 4.527 -0.002 0.000 0.343 43 F C -1.894 173.798 175.800 -0.179 0.000 1.150 43 F CA -2.316 55.538 58.000 -0.244 0.000 1.220 43 F CB 0.786 39.503 39.000 -0.471 0.000 1.475 43 F HN -0.094 nan 8.300 nan 0.000 0.521 44 P HA -0.115 nan 4.420 nan 0.000 0.222 44 P C 1.479 178.842 177.300 0.104 0.000 1.157 44 P CA 1.325 64.474 63.100 0.083 0.000 0.816 44 P CB -0.066 31.693 31.700 0.097 0.000 0.813 45 H N -2.296 116.872 119.070 0.163 0.000 2.502 45 H HA 0.079 4.633 4.556 -0.004 0.000 0.283 45 H C 0.463 175.931 175.328 0.234 0.000 1.015 45 H CA -0.135 56.015 56.048 0.169 0.000 1.298 45 H CB -1.104 28.755 29.762 0.162 0.000 1.411 45 H HN 0.004 nan 8.280 nan 0.000 0.556 46 F N 2.640 122.347 119.950 -0.405 0.000 2.496 46 F HA 0.102 4.627 4.527 -0.002 0.000 0.344 46 F C 0.481 176.176 175.800 -0.176 0.000 1.155 46 F CA -0.465 57.367 58.000 -0.280 0.000 1.302 46 F CB 0.600 39.384 39.000 -0.360 0.000 1.159 46 F HN 0.085 nan 8.300 nan 0.000 0.595 47 D N 2.918 123.228 120.400 -0.150 0.000 2.396 47 D HA 0.281 4.919 4.640 -0.003 0.000 0.225 47 D C -0.035 176.182 176.300 -0.137 0.000 1.121 47 D CA -0.028 53.898 54.000 -0.123 0.000 0.853 47 D CB 0.256 40.973 40.800 -0.138 0.000 1.043 47 D HN 0.406 nan 8.370 nan 0.000 0.500 48 L N 2.568 123.717 121.223 -0.124 0.000 2.783 48 L HA 0.229 4.567 4.340 -0.003 0.000 0.236 48 L C 0.643 177.442 176.870 -0.119 0.000 1.225 48 L CA -0.275 54.449 54.840 -0.194 0.000 1.026 48 L CB -0.170 41.720 42.059 -0.281 0.000 1.314 48 L HN 0.279 nan 8.230 nan 0.000 0.489 49 S N -0.954 114.696 115.700 -0.083 0.000 2.598 49 S HA 0.129 4.597 4.470 -0.003 0.000 0.256 49 S C 0.718 175.296 174.600 -0.037 0.000 1.350 49 S CA -0.153 58.017 58.200 -0.050 0.000 0.984 49 S CB 0.075 63.249 63.200 -0.044 0.000 0.930 49 S HN 0.553 nan 8.310 nan 0.000 0.577 50 H N -0.791 118.268 119.070 -0.018 0.000 2.955 50 H HA 0.470 5.024 4.556 -0.003 0.000 0.290 50 H C 1.345 176.669 175.328 -0.006 0.000 1.047 50 H CA -0.377 55.668 56.048 -0.005 0.000 1.484 50 H CB -0.856 28.906 29.762 0.000 0.000 1.501 50 H HN 1.391 nan 8.280 nan 0.000 0.521 51 G N 3.172 111.973 108.800 0.002 0.000 2.370 51 G HA2 -0.143 3.815 3.960 -0.003 0.000 0.295 51 G HA3 -0.143 3.815 3.960 -0.003 0.000 0.295 51 G C 0.244 175.135 174.900 -0.015 0.000 1.045 51 G CA 0.362 45.463 45.100 0.002 0.000 1.199 51 G HN 1.057 nan 8.290 nan 0.000 0.513 52 S N -0.375 115.307 115.700 -0.029 0.000 2.592 52 S HA 0.611 5.079 4.470 -0.003 0.000 0.271 52 S C 1.794 176.360 174.600 -0.056 0.000 1.326 52 S CA 0.266 58.430 58.200 -0.060 0.000 1.024 52 S CB 1.517 64.657 63.200 -0.100 0.000 0.921 52 S HN 1.440 nan 8.310 nan 0.000 0.527 53 A N 1.954 124.730 122.820 -0.074 0.000 1.930 53 A HA -0.103 4.215 4.320 -0.003 0.000 0.217 53 A C 2.045 179.573 177.584 -0.094 0.000 1.175 53 A CA 1.098 53.095 52.037 -0.067 0.000 0.627 53 A CB -0.483 18.477 19.000 -0.067 0.000 0.815 53 A HN 0.845 nan 8.150 nan 0.000 0.443 54 Q N -0.452 119.238 119.800 -0.183 0.000 1.990 54 Q HA -0.121 4.217 4.340 -0.003 0.000 0.200 54 Q C 2.230 178.126 176.000 -0.174 0.000 0.980 54 Q CA 1.843 57.449 55.803 -0.328 0.000 0.832 54 Q CB -0.314 28.005 28.738 -0.698 0.000 0.897 54 Q HN 0.472 nan 8.270 nan 0.000 0.427 55 V N 1.963 121.821 119.914 -0.095 0.000 2.287 55 V HA -0.297 3.821 4.120 -0.003 0.000 0.248 55 V C 2.445 178.620 176.094 0.134 0.000 1.053 55 V CA 1.965 64.328 62.300 0.106 0.000 1.027 55 V CB -0.738 31.110 31.823 0.041 0.000 0.646 55 V HN 0.385 nan 8.190 nan 0.000 0.447 56 K N 0.828 121.265 120.400 0.061 0.000 2.063 56 K HA -0.181 4.137 4.320 -0.003 0.000 0.208 56 K C 2.109 178.752 176.600 0.071 0.000 1.048 56 K CA 2.100 58.422 56.287 0.058 0.000 0.928 56 K CB -0.766 31.749 32.500 0.025 0.000 0.713 56 K HN 0.495 nan 8.250 nan 0.000 0.442 57 G N -0.319 108.521 108.800 0.066 0.000 2.422 57 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.218 57 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.218 57 G C 1.451 176.453 174.900 0.170 0.000 1.140 57 G CA 0.966 46.117 45.100 0.084 0.000 0.775 57 G HN 0.475 nan 8.290 nan 0.000 0.545 58 H N 0.666 119.808 119.070 0.120 0.000 2.372 58 H HA 0.073 4.627 4.556 -0.004 0.000 0.301 58 H C 2.697 178.123 175.328 0.164 0.000 1.065 58 H CA 1.499 57.670 56.048 0.206 0.000 1.364 58 H CB -0.518 29.472 29.762 0.380 0.000 1.406 58 H HN 0.194 nan 8.280 nan 0.000 0.521 59 G N -0.097 108.774 108.800 0.119 0.000 2.462 59 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.220 59 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.220 59 G C 1.826 176.751 174.900 0.041 0.000 1.121 59 G CA 0.844 45.977 45.100 0.054 0.000 0.758 59 G HN 0.584 nan 8.290 nan 0.000 0.559 60 A N 0.668 123.518 122.820 0.051 0.000 1.969 60 A HA 0.069 4.387 4.320 -0.003 0.000 0.218 60 A C 2.299 179.915 177.584 0.052 0.000 1.169 60 A CA 1.739 53.805 52.037 0.048 0.000 0.635 60 A CB -0.236 18.792 19.000 0.046 0.000 0.810 60 A HN 0.393 nan 8.150 nan 0.000 0.445 61 K N -0.278 120.142 120.400 0.033 0.000 2.103 61 K HA -0.034 4.284 4.320 -0.003 0.000 0.204 61 K C 1.830 178.449 176.600 0.031 0.000 1.052 61 K CA 1.322 57.632 56.287 0.038 0.000 0.945 61 K CB -0.275 32.252 32.500 0.044 0.000 0.722 61 K HN 0.349 nan 8.250 nan 0.000 0.443 62 V N 1.420 121.321 119.914 -0.020 0.000 2.270 62 V HA -0.221 3.897 4.120 -0.003 0.000 0.245 62 V C 2.410 178.579 176.094 0.126 0.000 1.043 62 V CA 2.052 64.367 62.300 0.025 0.000 1.014 62 V CB -0.902 30.915 31.823 -0.010 0.000 0.645 62 V HN 0.310 nan 8.190 nan 0.000 0.447 63 A N 0.256 123.181 122.820 0.175 0.000 1.933 63 A HA -0.102 4.216 4.320 -0.003 0.000 0.218 63 A C 2.425 180.206 177.584 0.328 0.000 1.175 63 A CA 2.206 54.441 52.037 0.330 0.000 0.628 63 A CB -0.855 18.299 19.000 0.258 0.000 0.814 63 A HN 0.603 nan 8.150 nan 0.000 0.444 64 A N -0.162 122.777 122.820 0.197 0.000 1.902 64 A HA 0.144 4.462 4.320 -0.003 0.000 0.217 64 A C 2.483 180.172 177.584 0.174 0.000 1.181 64 A CA 2.123 54.264 52.037 0.173 0.000 0.623 64 A CB -0.965 18.104 19.000 0.114 0.000 0.818 64 A HN 1.081 nan 8.150 nan 0.000 0.443 65 A N -0.728 122.180 122.820 0.147 0.000 1.968 65 A HA 0.090 4.408 4.320 -0.003 0.000 0.217 65 A C 2.148 179.805 177.584 0.122 0.000 1.169 65 A CA 1.211 53.323 52.037 0.125 0.000 0.638 65 A CB -0.464 18.601 19.000 0.109 0.000 0.812 65 A HN 0.464 nan 8.150 nan 0.000 0.446 66 L N -0.599 120.705 121.223 0.136 0.000 2.056 66 L HA -0.155 4.183 4.340 -0.003 0.000 0.207 66 L C 2.786 179.659 176.870 0.005 0.000 1.078 66 L CA 1.805 56.676 54.840 0.053 0.000 0.749 66 L CB -0.689 41.371 42.059 0.002 0.000 0.901 66 L HN 0.381 nan 8.230 nan 0.000 0.433 67 T N -0.782 113.909 114.554 0.228 0.000 2.720 67 T HA -0.291 4.057 4.350 -0.003 0.000 0.268 67 T C 1.845 176.641 174.700 0.160 0.000 1.037 67 T CA 1.600 63.882 62.100 0.305 0.000 1.144 67 T CB -0.177 68.956 68.868 0.441 0.000 0.864 67 T HN 0.257 nan 8.240 nan 0.000 0.444 68 K N 1.108 121.614 120.400 0.175 0.000 2.057 68 K HA -0.049 4.269 4.320 -0.003 0.000 0.207 68 K C 2.522 179.280 176.600 0.263 0.000 1.049 68 K CA 1.238 57.661 56.287 0.226 0.000 0.931 68 K CB -0.327 32.282 32.500 0.182 0.000 0.714 68 K HN 0.311 nan 8.250 nan 0.000 0.440 69 A N 0.532 123.454 122.820 0.171 0.000 1.930 69 A HA -0.088 4.230 4.320 -0.003 0.000 0.217 69 A C 2.179 179.874 177.584 0.185 0.000 1.175 69 A CA 1.493 53.650 52.037 0.200 0.000 0.627 69 A CB -0.470 18.649 19.000 0.199 0.000 0.815 69 A HN 0.178 nan 8.150 nan 0.000 0.443 70 V N 0.065 119.974 119.914 -0.008 0.000 2.427 70 V HA -0.224 3.894 4.120 -0.003 0.000 0.248 70 V C 2.214 178.251 176.094 -0.095 0.000 1.051 70 V CA 2.147 64.314 62.300 -0.223 0.000 1.048 70 V CB -0.775 30.792 31.823 -0.427 0.000 0.666 70 V HN 0.638 nan 8.190 nan 0.000 0.456 71 E N -0.991 119.186 120.200 -0.039 0.000 2.358 71 E HA -0.074 4.274 4.350 -0.003 0.000 0.195 71 E C 0.493 176.918 176.600 -0.292 0.000 1.010 71 E CA 0.514 56.830 56.400 -0.141 0.000 0.856 71 E CB 0.035 29.646 29.700 -0.148 0.000 0.795 71 E HN 0.736 nan 8.360 nan 0.000 0.504 72 H N -0.247 118.837 119.070 0.024 0.000 2.412 72 H HA 0.209 4.763 4.556 -0.003 0.000 0.239 72 H C 0.769 176.120 175.328 0.038 0.000 1.388 72 H CA -0.168 55.898 56.048 0.030 0.000 1.148 72 H CB 0.228 30.013 29.762 0.037 0.000 1.637 72 H HN -0.005 nan 8.280 nan 0.000 0.542 73 L N -0.273 120.999 121.223 0.081 0.000 2.291 73 L HA -0.102 4.236 4.340 -0.003 0.000 0.214 73 L C 1.297 178.208 176.870 0.068 0.000 1.120 73 L CA 1.088 55.976 54.840 0.080 0.000 0.799 73 L CB 0.161 42.232 42.059 0.019 0.000 0.925 73 L HN 0.532 nan 8.230 nan 0.000 0.446 74 D N -0.841 119.593 120.400 0.056 0.000 2.240 74 D HA -0.076 4.562 4.640 -0.003 0.000 0.206 74 D C 0.294 176.617 176.300 0.039 0.000 0.963 74 D CA 0.902 54.925 54.000 0.038 0.000 0.863 74 D CB 0.340 41.156 40.800 0.027 0.000 0.973 74 D HN 0.175 nan 8.370 nan 0.000 0.501 75 D N 0.226 120.667 120.400 0.067 0.000 2.502 75 D HA 0.186 4.824 4.640 -0.003 0.000 0.301 75 D C 1.138 177.464 176.300 0.043 0.000 1.202 75 D CA -0.146 53.881 54.000 0.045 0.000 0.878 75 D CB 0.225 41.057 40.800 0.054 0.000 1.062 75 D HN -0.114 nan 8.370 nan 0.000 0.499 76 L N 1.655 122.891 121.223 0.021 0.000 2.109 76 L HA 0.067 4.405 4.340 -0.003 0.000 0.207 76 L C -0.610 176.241 176.870 -0.031 0.000 1.086 76 L CA 0.892 55.736 54.840 0.007 0.000 0.760 76 L CB -0.964 41.088 42.059 -0.012 0.000 0.910 76 L HN 0.294 nan 8.230 nan 0.000 0.437 77 P HA -0.142 nan 4.420 nan 0.000 0.215 77 P C 1.566 178.893 177.300 0.045 0.000 1.153 77 P CA 1.718 64.710 63.100 -0.181 0.000 0.853 77 P CB -0.162 31.307 31.700 -0.385 0.000 0.788 78 G N -0.060 108.755 108.800 0.025 0.000 2.404 78 G HA2 -0.188 3.770 3.960 -0.003 0.000 0.215 78 G HA3 -0.188 3.770 3.960 -0.003 0.000 0.215 78 G C 1.657 176.563 174.900 0.010 0.000 1.174 78 G CA 0.882 46.012 45.100 0.050 0.000 0.780 78 G HN 0.318 nan 8.290 nan 0.000 0.537 79 A N 0.323 123.111 122.820 -0.053 0.000 1.930 79 A HA 0.231 4.549 4.320 -0.003 0.000 0.217 79 A C 2.061 179.620 177.584 -0.042 0.000 1.175 79 A CA 0.817 52.764 52.037 -0.149 0.000 0.627 79 A CB -0.240 18.593 19.000 -0.278 0.000 0.815 79 A HN 0.334 nan 8.150 nan 0.000 0.443 80 L N -0.414 120.827 121.223 0.030 0.000 2.685 80 L HA 0.145 4.483 4.340 -0.003 0.000 0.233 80 L C 2.069 179.018 176.870 0.131 0.000 1.173 80 L CA 0.248 55.133 54.840 0.074 0.000 0.961 80 L CB 0.075 42.173 42.059 0.066 0.000 1.217 80 L HN 0.358 nan 8.230 nan 0.000 0.478 81 S N 0.538 116.314 115.700 0.128 0.000 2.383 81 S HA -0.235 4.233 4.470 -0.003 0.000 0.229 81 S C 1.895 176.493 174.600 -0.004 0.000 1.030 81 S CA 1.784 60.040 58.200 0.093 0.000 1.002 81 S CB 0.130 63.374 63.200 0.074 0.000 0.829 81 S HN 0.596 nan 8.310 nan 0.000 0.467 82 E N -0.088 120.125 120.200 0.022 0.000 2.158 82 E HA 0.021 4.369 4.350 -0.003 0.000 0.191 82 E C 2.045 178.677 176.600 0.054 0.000 0.982 82 E CA 0.526 56.935 56.400 0.016 0.000 0.823 82 E CB -0.074 29.638 29.700 0.021 0.000 0.766 82 E HN 0.491 nan 8.360 nan 0.000 0.468 83 L N 0.294 121.581 121.223 0.106 0.000 2.141 83 L HA -0.116 4.222 4.340 -0.003 0.000 0.209 83 L C 2.516 179.542 176.870 0.260 0.000 1.094 83 L CA 0.647 55.613 54.840 0.209 0.000 0.763 83 L CB -0.115 42.086 42.059 0.236 0.000 0.908 83 L HN 0.112 nan 8.230 nan 0.000 0.437 84 S N -0.593 115.200 115.700 0.155 0.000 2.368 84 S HA -0.225 4.243 4.470 -0.003 0.000 0.225 84 S C 1.664 176.299 174.600 0.057 0.000 1.030 84 S CA 1.272 59.540 58.200 0.114 0.000 0.999 84 S CB -0.253 62.978 63.200 0.053 0.000 0.844 84 S HN 0.461 nan 8.310 nan 0.000 0.459 85 D N 1.004 121.399 120.400 -0.007 0.000 2.116 85 D HA -0.142 4.496 4.640 -0.003 0.000 0.193 85 D C 1.928 178.249 176.300 0.035 0.000 0.998 85 D CA 1.061 55.049 54.000 -0.020 0.000 0.836 85 D CB -0.171 40.591 40.800 -0.062 0.000 0.951 85 D HN 0.284 nan 8.370 nan 0.000 0.449 86 L N 0.228 121.469 121.223 0.030 0.000 1.982 86 L HA -0.083 4.255 4.340 -0.003 0.000 0.206 86 L C 2.361 179.222 176.870 -0.014 0.000 1.078 86 L CA 1.899 56.721 54.840 -0.030 0.000 0.749 86 L CB -1.044 40.939 42.059 -0.125 0.000 0.894 86 L HN 0.031 nan 8.230 nan 0.000 0.436 87 H N -0.704 118.429 119.070 0.105 0.000 2.387 87 H HA -0.018 4.536 4.556 -0.004 0.000 0.299 87 H C 1.979 177.377 175.328 0.118 0.000 1.090 87 H CA 1.639 57.772 56.048 0.142 0.000 1.332 87 H CB -0.164 29.752 29.762 0.257 0.000 1.386 87 H HN 0.542 nan 8.280 nan 0.000 0.516 88 A N -0.409 122.527 122.820 0.194 0.000 1.871 88 A HA -0.085 4.233 4.320 -0.003 0.000 0.211 88 A C 2.041 179.669 177.584 0.073 0.000 1.207 88 A CA 0.965 53.066 52.037 0.107 0.000 0.620 88 A CB -0.325 18.717 19.000 0.070 0.000 0.860 88 A HN 0.418 nan 8.150 nan 0.000 0.450 89 H N -0.093 118.985 119.070 0.013 0.000 2.384 89 H HA 0.078 4.632 4.556 -0.002 0.000 0.300 89 H C 1.601 176.930 175.328 0.000 0.000 1.057 89 H CA 1.421 57.466 56.048 -0.005 0.000 1.370 89 H CB 0.236 29.980 29.762 -0.030 0.000 1.417 89 H HN 0.284 nan 8.280 nan 0.000 0.527 90 K N 0.385 120.878 120.400 0.155 0.000 2.063 90 K HA 0.036 4.354 4.320 -0.003 0.000 0.204 90 K C 2.489 179.121 176.600 0.052 0.000 1.039 90 K CA 0.329 56.669 56.287 0.088 0.000 0.957 90 K CB -0.339 32.184 32.500 0.038 0.000 0.764 90 K HN 0.217 nan 8.250 nan 0.000 0.447 91 L N 0.818 122.072 121.223 0.050 0.000 2.179 91 L HA 0.045 4.383 4.340 -0.003 0.000 0.208 91 L C 0.218 177.169 176.870 0.135 0.000 1.096 91 L CA 0.312 55.197 54.840 0.074 0.000 0.779 91 L CB -0.252 41.841 42.059 0.057 0.000 0.922 91 L HN 0.238 nan 8.230 nan 0.000 0.443 92 R N -0.156 120.416 120.500 0.120 0.000 3.209 92 R HA -0.125 4.213 4.340 -0.003 0.000 0.252 92 R C -0.636 175.791 176.300 0.212 0.000 0.958 92 R CA -0.141 56.028 56.100 0.115 0.000 0.651 92 R CB -2.508 27.826 30.300 0.056 0.000 1.142 92 R HN 0.097 nan 8.270 nan 0.000 0.441 93 V N 1.008 121.067 119.914 0.242 0.000 2.555 93 V HA 0.033 4.151 4.120 -0.003 0.000 0.286 93 V C 1.212 177.425 176.094 0.199 0.000 1.044 93 V CA -0.233 62.205 62.300 0.229 0.000 1.026 93 V CB 1.283 33.152 31.823 0.077 0.000 0.981 93 V HN 0.208 nan 8.190 nan 0.000 0.480 94 D N 6.160 126.695 120.400 0.226 0.000 2.417 94 D HA 0.089 4.727 4.640 -0.003 0.000 0.250 94 D C -1.554 174.823 176.300 0.130 0.000 1.166 94 D CA -1.368 52.723 54.000 0.153 0.000 0.881 94 D CB 1.998 42.900 40.800 0.169 0.000 1.164 94 D HN 0.266 nan 8.370 nan 0.000 0.467 95 P HA -0.165 nan 4.420 nan 0.000 0.218 95 P C 1.541 178.892 177.300 0.085 0.000 1.146 95 P CA 0.827 63.968 63.100 0.068 0.000 0.813 95 P CB 0.073 31.759 31.700 -0.024 0.000 0.778 96 V N -2.605 117.332 119.914 0.039 0.000 2.594 96 V HA -0.214 3.904 4.120 -0.003 0.000 0.253 96 V C 1.848 177.910 176.094 -0.053 0.000 1.069 96 V CA 1.889 64.183 62.300 -0.011 0.000 1.082 96 V CB -1.448 30.361 31.823 -0.023 0.000 0.680 96 V HN 0.056 nan 8.190 nan 0.000 0.469 97 N N 0.468 119.144 118.700 -0.039 0.000 2.188 97 N HA -0.086 4.652 4.740 -0.003 0.000 0.184 97 N C 1.685 177.082 175.510 -0.189 0.000 1.018 97 N CA 1.977 54.935 53.050 -0.154 0.000 0.858 97 N CB -0.517 37.819 38.487 -0.251 0.000 0.989 97 N HN 0.594 nan 8.380 nan 0.000 0.426 98 F N 1.899 121.746 119.950 -0.171 0.000 2.102 98 F HA -0.083 4.444 4.527 -0.001 0.000 0.298 98 F C 2.379 178.098 175.800 -0.135 0.000 1.105 98 F CA 1.219 59.124 58.000 -0.158 0.000 1.239 98 F CB -0.067 38.841 39.000 -0.153 0.000 0.991 98 F HN -0.057 nan 8.300 nan 0.000 0.474 99 K N 0.095 120.533 120.400 0.063 0.000 2.152 99 K HA -0.160 4.158 4.320 -0.003 0.000 0.206 99 K C 1.983 178.546 176.600 -0.063 0.000 1.048 99 K CA 1.162 57.446 56.287 -0.005 0.000 0.933 99 K CB -0.360 32.123 32.500 -0.029 0.000 0.721 99 K HN 0.315 nan 8.250 nan 0.000 0.447 100 L N 0.400 121.517 121.223 -0.176 0.000 2.156 100 L HA -0.147 4.191 4.340 -0.003 0.000 0.208 100 L C 2.319 179.096 176.870 -0.156 0.000 1.095 100 L CA 0.401 55.044 54.840 -0.329 0.000 0.770 100 L CB -0.248 41.421 42.059 -0.649 0.000 0.914 100 L HN 0.174 nan 8.230 nan 0.000 0.439 101 L N -0.927 120.206 121.223 -0.151 0.000 2.109 101 L HA -0.100 4.238 4.340 -0.003 0.000 0.207 101 L C 2.559 179.406 176.870 -0.039 0.000 1.086 101 L CA 1.478 56.248 54.840 -0.118 0.000 0.760 101 L CB -0.306 41.627 42.059 -0.210 0.000 0.910 101 L HN 0.031 nan 8.230 nan 0.000 0.437 102 S N -1.043 114.652 115.700 -0.009 0.000 2.359 102 S HA -0.304 4.164 4.470 -0.003 0.000 0.224 102 S C 1.991 176.641 174.600 0.083 0.000 1.035 102 S CA 1.704 59.928 58.200 0.041 0.000 1.018 102 S CB -0.586 62.643 63.200 0.049 0.000 0.876 102 S HN 0.780 nan 8.310 nan 0.000 0.448 103 H N 1.182 120.258 119.070 0.010 0.000 2.389 103 H HA 0.096 4.650 4.556 -0.003 0.000 0.299 103 H C 2.064 177.430 175.328 0.063 0.000 1.081 103 H CA 1.786 57.863 56.048 0.048 0.000 1.345 103 H CB -0.355 29.438 29.762 0.052 0.000 1.393 103 H HN 0.221 nan 8.280 nan 0.000 0.520 104 S N 0.742 116.391 115.700 -0.085 0.000 2.383 104 S HA -0.079 4.389 4.470 -0.003 0.000 0.227 104 S C 2.156 176.687 174.600 -0.114 0.000 1.026 104 S CA 0.955 59.086 58.200 -0.114 0.000 0.981 104 S CB -0.305 62.909 63.200 0.023 0.000 0.818 104 S HN 0.447 nan 8.310 nan 0.000 0.472 105 L N 1.542 122.737 121.223 -0.046 0.000 2.109 105 L HA 0.071 4.409 4.340 -0.003 0.000 0.207 105 L C 1.787 178.643 176.870 -0.025 0.000 1.086 105 L CA 1.506 56.350 54.840 0.008 0.000 0.760 105 L CB -0.710 41.399 42.059 0.083 0.000 0.910 105 L HN 0.347 nan 8.230 nan 0.000 0.437 106 L N -1.081 120.114 121.223 -0.046 0.000 2.275 106 L HA -0.152 4.186 4.340 -0.003 0.000 0.215 106 L C 2.447 179.125 176.870 -0.320 0.000 1.119 106 L CA 0.259 55.053 54.840 -0.076 0.000 0.790 106 L CB -0.306 41.767 42.059 0.022 0.000 0.919 106 L HN 0.089 nan 8.230 nan 0.000 0.443 107 V N -0.593 119.134 119.914 -0.311 0.000 2.323 107 V HA -0.232 3.886 4.120 -0.003 0.000 0.244 107 V C 2.524 178.429 176.094 -0.316 0.000 1.041 107 V CA 2.228 64.329 62.300 -0.331 0.000 1.025 107 V CB -0.515 31.124 31.823 -0.306 0.000 0.656 107 V HN 0.451 nan 8.190 nan 0.000 0.451 108 T N 0.714 115.131 114.554 -0.228 0.000 2.720 108 T HA -0.178 4.170 4.350 -0.003 0.000 0.268 108 T C 1.860 176.376 174.700 -0.306 0.000 1.037 108 T CA 1.577 63.566 62.100 -0.185 0.000 1.144 108 T CB -0.323 68.486 68.868 -0.099 0.000 0.864 108 T HN 0.279 nan 8.240 nan 0.000 0.444 109 L N 0.408 121.432 121.223 -0.332 0.000 2.217 109 L HA 0.015 4.353 4.340 -0.003 0.000 0.211 109 L C 2.963 179.490 176.870 -0.571 0.000 1.107 109 L CA 0.790 55.426 54.840 -0.340 0.000 0.783 109 L CB -0.636 41.413 42.059 -0.017 0.000 0.919 109 L HN 0.272 nan 8.230 nan 0.000 0.442 110 A N 0.230 122.512 122.820 -0.895 0.000 1.872 110 A HA -0.183 4.135 4.320 -0.003 0.000 0.214 110 A C 2.553 179.876 177.584 -0.435 0.000 1.187 110 A CA 1.714 53.188 52.037 -0.937 0.000 0.614 110 A CB -0.628 17.846 19.000 -0.878 0.000 0.826 110 A HN 0.458 nan 8.150 nan 0.000 0.442 111 S N -0.893 114.577 115.700 -0.383 0.000 2.368 111 S HA -0.207 4.261 4.470 -0.003 0.000 0.224 111 S C 1.922 176.303 174.600 -0.365 0.000 1.029 111 S CA 1.412 59.405 58.200 -0.345 0.000 0.988 111 S CB -0.813 62.156 63.200 -0.385 0.000 0.838 111 S HN 0.663 nan 8.310 nan 0.000 0.462 112 H N 0.957 119.844 119.070 -0.305 0.000 2.403 112 H HA 0.323 4.877 4.556 -0.004 0.000 0.298 112 H C 0.318 175.546 175.328 -0.166 0.000 1.059 112 H CA 0.907 56.790 56.048 -0.274 0.000 1.363 112 H CB 0.048 29.483 29.762 -0.545 0.000 1.410 112 H HN 0.371 nan 8.280 nan 0.000 0.528 113 L N 2.863 124.056 121.223 -0.050 0.000 2.435 113 L HA 0.191 4.529 4.340 -0.003 0.000 0.253 113 L C -1.736 175.161 176.870 0.046 0.000 1.087 113 L CA -1.449 53.407 54.840 0.027 0.000 0.950 113 L CB 1.868 43.977 42.059 0.084 0.000 1.304 113 L HN 0.005 nan 8.230 nan 0.000 0.453 114 P HA 0.017 nan 4.420 nan 0.000 0.222 114 P C 1.268 178.620 177.300 0.086 0.000 1.157 114 P CA 0.628 63.753 63.100 0.042 0.000 0.816 114 P CB 0.592 32.291 31.700 -0.002 0.000 0.813 115 S N 0.032 115.773 115.700 0.069 0.000 2.428 115 S HA -0.056 4.412 4.470 -0.003 0.000 0.230 115 S C 1.466 176.115 174.600 0.082 0.000 1.014 115 S CA 1.111 59.350 58.200 0.065 0.000 0.957 115 S CB -0.583 62.645 63.200 0.047 0.000 0.784 115 S HN 0.249 nan 8.310 nan 0.000 0.499 116 D N -0.187 120.278 120.400 0.107 0.000 2.355 116 D HA 0.101 4.739 4.640 -0.003 0.000 0.206 116 D C 0.058 176.439 176.300 0.135 0.000 1.010 116 D CA 0.175 54.239 54.000 0.107 0.000 0.875 116 D CB 0.021 40.885 40.800 0.107 0.000 0.966 116 D HN 0.309 nan 8.370 nan 0.000 0.512 117 F N 3.367 123.334 119.950 0.028 0.000 2.678 117 F HA 0.024 4.549 4.527 -0.004 0.000 0.358 117 F C 0.840 176.678 175.800 0.064 0.000 1.256 117 F CA -0.264 57.758 58.000 0.037 0.000 1.278 117 F CB -0.285 38.722 39.000 0.011 0.000 1.681 117 F HN -0.266 nan 8.300 nan 0.000 0.661 118 T N 1.212 115.748 114.554 -0.030 0.000 2.904 118 T HA 0.223 4.571 4.350 -0.003 0.000 0.290 118 T C -1.612 173.052 174.700 -0.061 0.000 1.018 118 T CA -1.786 60.308 62.100 -0.011 0.000 1.075 118 T CB 1.373 70.233 68.868 -0.013 0.000 0.986 118 T HN 0.103 nan 8.240 nan 0.000 0.523 119 P HA -0.139 nan 4.420 nan 0.000 0.217 119 P C 1.698 178.969 177.300 -0.049 0.000 1.151 119 P CA 1.642 64.727 63.100 -0.024 0.000 0.849 119 P CB -0.290 31.396 31.700 -0.022 0.000 0.787 120 A N -0.759 122.033 122.820 -0.047 0.000 1.883 120 A HA -0.185 4.133 4.320 -0.003 0.000 0.217 120 A C 2.354 179.898 177.584 -0.067 0.000 1.186 120 A CA 2.119 54.128 52.037 -0.046 0.000 0.624 120 A CB -1.672 17.307 19.000 -0.034 0.000 0.822 120 A HN 0.065 nan 8.150 nan 0.000 0.444 121 V N -0.718 119.125 119.914 -0.118 0.000 2.453 121 V HA -0.244 3.874 4.120 -0.003 0.000 0.247 121 V C 2.361 178.289 176.094 -0.277 0.000 1.048 121 V CA 2.202 64.394 62.300 -0.181 0.000 1.049 121 V CB -1.056 30.641 31.823 -0.209 0.000 0.672 121 V HN 0.851 nan 8.190 nan 0.000 0.457 122 H N 0.583 119.331 119.070 -0.536 0.000 2.289 122 H HA -0.219 4.335 4.556 -0.004 0.000 0.296 122 H C 2.226 177.460 175.328 -0.157 0.000 1.091 122 H CA 1.831 57.570 56.048 -0.515 0.000 1.274 122 H CB 0.010 29.582 29.762 -0.317 0.000 1.364 122 H HN 0.406 nan 8.280 nan 0.000 0.490 123 A N -0.277 122.604 122.820 0.101 0.000 1.972 123 A HA -0.146 4.172 4.320 -0.003 0.000 0.219 123 A C 2.486 180.108 177.584 0.064 0.000 1.169 123 A CA 1.633 53.713 52.037 0.072 0.000 0.635 123 A CB -0.467 18.533 19.000 0.000 0.000 0.810 123 A HN 0.523 nan 8.150 nan 0.000 0.446 124 S N -0.054 115.663 115.700 0.028 0.000 2.357 124 S HA -0.015 4.453 4.470 -0.003 0.000 0.221 124 S C 1.810 176.460 174.600 0.085 0.000 1.031 124 S CA 1.218 59.438 58.200 0.032 0.000 0.982 124 S CB -0.451 62.742 63.200 -0.012 0.000 0.853 124 S HN 0.484 nan 8.310 nan 0.000 0.458 125 L N 1.392 122.658 121.223 0.072 0.000 2.083 125 L HA -0.149 4.189 4.340 -0.003 0.000 0.209 125 L C 2.412 179.409 176.870 0.211 0.000 1.083 125 L CA 1.397 56.335 54.840 0.163 0.000 0.752 125 L CB -0.485 41.651 42.059 0.129 0.000 0.899 125 L HN 0.261 nan 8.230 nan 0.000 0.433 126 D N 0.101 120.602 120.400 0.167 0.000 2.117 126 D HA -0.190 4.448 4.640 -0.003 0.000 0.198 126 D C 2.148 178.511 176.300 0.104 0.000 0.982 126 D CA 1.307 55.400 54.000 0.154 0.000 0.828 126 D CB 0.151 41.075 40.800 0.205 0.000 0.967 126 D HN 0.066 nan 8.370 nan 0.000 0.464 127 K N -1.098 119.364 120.400 0.104 0.000 2.288 127 K HA -0.071 4.247 4.320 -0.003 0.000 0.201 127 K C 1.833 178.485 176.600 0.086 0.000 1.048 127 K CA 0.486 56.816 56.287 0.072 0.000 0.956 127 K CB -0.139 32.397 32.500 0.061 0.000 0.746 127 K HN 0.232 nan 8.250 nan 0.000 0.461 128 F N 1.282 121.219 119.950 -0.023 0.000 2.149 128 F HA -0.049 4.477 4.527 -0.002 0.000 0.294 128 F C 1.611 177.381 175.800 -0.051 0.000 1.095 128 F CA 1.007 58.979 58.000 -0.047 0.000 1.276 128 F CB -0.258 38.701 39.000 -0.068 0.000 1.023 128 F HN -0.169 nan 8.300 nan 0.000 0.480 129 L N 0.420 121.456 121.223 -0.312 0.000 2.083 129 L HA -0.173 4.165 4.340 -0.003 0.000 0.209 129 L C 2.834 179.551 176.870 -0.256 0.000 1.083 129 L CA 1.159 55.762 54.840 -0.394 0.000 0.752 129 L CB -1.323 40.675 42.059 -0.101 0.000 0.899 129 L HN 0.329 nan 8.230 nan 0.000 0.433 130 A N 0.287 123.025 122.820 -0.138 0.000 1.902 130 A HA -0.231 4.087 4.320 -0.003 0.000 0.217 130 A C 2.022 179.513 177.584 -0.155 0.000 1.181 130 A CA 1.985 53.958 52.037 -0.106 0.000 0.623 130 A CB -0.691 18.279 19.000 -0.051 0.000 0.818 130 A HN 0.522 nan 8.150 nan 0.000 0.443 131 N N -0.346 118.249 118.700 -0.176 0.000 2.331 131 N HA -0.068 4.670 4.740 -0.003 0.000 0.180 131 N C 1.566 176.935 175.510 -0.235 0.000 1.019 131 N CA 1.147 54.094 53.050 -0.172 0.000 0.881 131 N CB -0.049 38.372 38.487 -0.110 0.000 0.972 131 N HN 0.301 nan 8.380 nan 0.000 0.435 132 V N 0.764 120.462 119.914 -0.360 0.000 2.379 132 V HA -0.151 3.967 4.120 -0.003 0.000 0.245 132 V C 2.178 178.113 176.094 -0.265 0.000 1.044 132 V CA 1.409 63.499 62.300 -0.351 0.000 1.036 132 V CB -0.337 31.150 31.823 -0.559 0.000 0.664 132 V HN 0.225 nan 8.190 nan 0.000 0.453 133 S N 0.045 115.592 115.700 -0.255 0.000 2.370 133 S HA -0.211 4.256 4.470 -0.003 0.000 0.226 133 S C 2.068 176.376 174.600 -0.487 0.000 1.033 133 S CA 2.029 60.011 58.200 -0.363 0.000 1.011 133 S CB -0.438 62.653 63.200 -0.182 0.000 0.852 133 S HN 0.710 nan 8.310 nan 0.000 0.457 134 T N 1.953 116.326 114.554 -0.301 0.000 2.788 134 T HA -0.039 4.309 4.350 -0.003 0.000 0.268 134 T C 1.929 176.498 174.700 -0.218 0.000 1.044 134 T CA 1.055 63.008 62.100 -0.244 0.000 1.139 134 T CB -0.426 68.339 68.868 -0.172 0.000 0.867 134 T HN 0.196 nan 8.240 nan 0.000 0.454 135 V N 1.768 121.560 119.914 -0.204 0.000 2.295 135 V HA -0.107 4.011 4.120 -0.003 0.000 0.246 135 V C 2.467 178.538 176.094 -0.038 0.000 1.049 135 V CA 1.503 63.723 62.300 -0.133 0.000 1.024 135 V CB -0.663 31.089 31.823 -0.119 0.000 0.648 135 V HN 0.467 nan 8.190 nan 0.000 0.447 136 L N 0.536 121.657 121.223 -0.170 0.000 2.291 136 L HA -0.061 4.277 4.340 -0.003 0.000 0.214 136 L C 2.049 178.790 176.870 -0.215 0.000 1.120 136 L CA 1.699 56.449 54.840 -0.150 0.000 0.799 136 L CB -0.921 41.019 42.059 -0.198 0.000 0.925 136 L HN 0.543 nan 8.230 nan 0.000 0.446 137 T N -4.342 109.985 114.554 -0.378 0.000 3.244 137 T HA 0.211 4.559 4.350 -0.003 0.000 0.254 137 T C 0.474 175.113 174.700 -0.101 0.000 1.024 137 T CA -0.256 61.682 62.100 -0.270 0.000 0.920 137 T CB 0.119 68.749 68.868 -0.398 0.000 1.042 137 T HN -0.022 nan 8.240 nan 0.000 0.572 138 S N 1.362 117.061 115.700 -0.001 0.000 2.502 138 S HA 0.413 4.881 4.470 -0.003 0.000 0.304 138 S C -0.210 174.510 174.600 0.200 0.000 1.097 138 S CA -0.948 57.310 58.200 0.097 0.000 1.045 138 S CB 1.600 64.860 63.200 0.101 0.000 1.019 138 S HN 0.264 nan 8.310 nan 0.000 0.481 139 K N 3.037 123.510 120.400 0.121 0.000 2.180 139 K HA 0.145 4.463 4.320 -0.003 0.000 0.250 139 K C -0.238 176.429 176.600 0.111 0.000 1.135 139 K CA -0.147 56.184 56.287 0.072 0.000 1.037 139 K CB -0.009 32.513 32.500 0.037 0.000 1.624 139 K HN 0.768 nan 8.250 nan 0.000 0.382 140 Y N -0.089 120.221 120.300 0.017 0.000 2.449 140 Y HA 0.001 4.548 4.550 -0.006 0.000 0.254 140 Y C 0.480 176.389 175.900 0.015 0.000 1.140 140 Y CA -0.632 57.473 58.100 0.008 0.000 1.272 140 Y CB -0.428 38.029 38.460 -0.006 0.000 1.114 140 Y HN 0.248 nan 8.280 nan 0.000 0.525 141 R N 0.000 120.306 120.500 -0.324 0.000 2.786 141 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 141 R CA 0.000 55.954 56.100 -0.243 0.000 0.921 141 R CB 0.000 30.244 30.300 -0.093 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535