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 3kpa_1_C DATA FIRST_RESID 4 DATA SEQUENCE SVKESVSRIP LLKTKAGPRD GDKWTARLKE EYASLITYVE HNKASDSHWF DATA SEQUENCE HLESNPQGTR WYGTCWTYYK NEKYEFEXNF DIPVTYPQAP PEIALPELEG DATA SEQUENCE KTVKXYRGGK ICXTTHFFPL WARNVPYFGI SHVLALGLGP WLSIEVPAXV DATA SEQUENCE EEGYLKP 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.611 174.600 0.018 0.000 1.055 4 S CA 0.000 58.208 58.200 0.014 0.000 1.107 4 S CB 0.000 63.208 63.200 0.013 0.000 0.593 5 V N 4.537 124.457 119.914 0.010 0.000 2.346 5 V HA 0.012 4.135 4.120 0.004 0.000 0.244 5 V C 2.515 178.618 176.094 0.015 0.000 1.037 5 V CA 2.049 64.356 62.300 0.012 0.000 1.029 5 V CB -0.585 31.242 31.823 0.007 0.000 0.663 5 V HN 0.847 nan 8.190 nan 0.000 0.454 6 K N 0.388 120.797 120.400 0.015 0.000 2.097 6 K HA -0.139 4.184 4.320 0.004 0.000 0.205 6 K C 2.082 178.690 176.600 0.013 0.000 1.050 6 K CA 1.341 57.638 56.287 0.017 0.000 0.938 6 K CB -0.220 32.289 32.500 0.015 0.000 0.718 6 K HN 0.449 nan 8.250 nan 0.000 0.442 7 E N -0.272 119.935 120.200 0.012 0.000 2.028 7 E HA -0.159 4.194 4.350 0.004 0.000 0.191 7 E C 2.058 178.663 176.600 0.008 0.000 0.988 7 E CA 1.371 57.775 56.400 0.008 0.000 0.799 7 E CB -0.436 29.270 29.700 0.010 0.000 0.755 7 E HN 0.326 nan 8.360 nan 0.000 0.447 8 S N 0.586 116.302 115.700 0.028 0.000 2.368 8 S HA -0.110 4.362 4.470 0.004 0.000 0.225 8 S C 2.198 176.798 174.600 0.001 0.000 1.030 8 S CA 1.139 59.374 58.200 0.057 0.000 0.999 8 S CB -0.110 63.167 63.200 0.129 0.000 0.844 8 S HN 0.047 nan 8.310 nan 0.000 0.459 9 V N 1.560 121.453 119.914 -0.034 0.000 2.626 9 V HA -0.059 4.063 4.120 0.004 0.000 0.252 9 V C 2.518 178.582 176.094 -0.049 0.000 1.067 9 V CA 1.900 64.141 62.300 -0.100 0.000 1.081 9 V CB -0.783 31.001 31.823 -0.066 0.000 0.686 9 V HN 0.477 nan 8.190 nan 0.000 0.468 10 S N -0.463 115.233 115.700 -0.007 0.000 2.461 10 S HA -0.015 4.458 4.470 0.004 0.000 0.228 10 S C 1.899 176.502 174.600 0.005 0.000 1.005 10 S CA 0.696 58.905 58.200 0.014 0.000 0.942 10 S CB -0.154 63.052 63.200 0.009 0.000 0.776 10 S HN 0.580 nan 8.310 nan 0.000 0.514 11 R N 0.426 120.915 120.500 -0.018 0.000 2.317 11 R HA 0.271 4.614 4.340 0.004 0.000 0.208 11 R C -0.076 176.271 176.300 0.077 0.000 0.914 11 R CA 0.152 56.235 56.100 -0.029 0.000 1.060 11 R CB 0.009 30.203 30.300 -0.177 0.000 1.015 11 R HN 0.353 nan 8.270 nan 0.000 0.498 12 I N 3.264 123.839 120.570 0.008 0.000 2.416 12 I HA 0.126 4.298 4.170 0.004 0.000 0.288 12 I C -2.107 174.032 176.117 0.036 0.000 1.051 12 I CA -2.211 59.057 61.300 -0.053 0.000 1.375 12 I CB 0.797 38.507 38.000 -0.483 0.000 1.407 12 I HN -0.294 nan 8.210 nan 0.000 0.516 13 P HA 0.172 nan 4.420 nan 0.000 0.271 13 P C -0.383 177.042 177.300 0.208 0.000 1.220 13 P CA -0.205 62.977 63.100 0.136 0.000 0.768 13 P CB 0.461 32.237 31.700 0.128 0.000 0.848 14 L N 2.898 124.248 121.223 0.212 0.000 2.467 14 L HA 0.145 4.487 4.340 0.004 0.000 0.270 14 L C 0.683 177.678 176.870 0.209 0.000 1.205 14 L CA -0.277 54.715 54.840 0.253 0.000 0.828 14 L CB -0.112 42.036 42.059 0.149 0.000 1.101 14 L HN 0.232 nan 8.230 nan 0.000 0.479 15 L N 1.706 123.055 121.223 0.209 0.000 2.397 15 L HA 0.423 4.766 4.340 0.004 0.000 0.266 15 L C 0.759 177.707 176.870 0.130 0.000 1.040 15 L CA 0.032 54.957 54.840 0.142 0.000 0.800 15 L CB 0.769 42.894 42.059 0.111 0.000 1.324 15 L HN 0.540 nan 8.230 nan 0.000 0.469 16 K N -1.501 118.936 120.400 0.062 0.000 2.703 16 K HA 0.204 4.526 4.320 0.004 0.000 0.196 16 K C -0.165 176.414 176.600 -0.035 0.000 1.457 16 K CA 0.083 56.387 56.287 0.029 0.000 1.115 16 K CB 0.769 33.304 32.500 0.059 0.000 1.661 16 K HN 0.685 nan 8.250 nan 0.000 0.552 17 T N 2.271 116.822 114.554 -0.004 0.000 2.901 17 T HA 0.098 4.450 4.350 0.004 0.000 0.301 17 T C -0.224 174.472 174.700 -0.006 0.000 1.012 17 T CA 0.129 62.232 62.100 0.004 0.000 1.135 17 T CB 1.293 70.183 68.868 0.037 0.000 0.936 17 T HN -0.005 nan 8.240 nan 0.000 0.539 18 K N 2.285 122.676 120.400 -0.016 0.000 2.291 18 K HA 0.566 4.888 4.320 0.004 0.000 0.242 18 K C -0.839 175.792 176.600 0.052 0.000 1.098 18 K CA -0.331 55.941 56.287 -0.026 0.000 1.036 18 K CB -0.151 32.303 32.500 -0.076 0.000 1.655 18 K HN 0.711 nan 8.250 nan 0.000 0.432 19 A N 1.998 124.909 122.820 0.152 0.000 2.449 19 A HA 0.769 5.092 4.320 0.004 0.000 0.302 19 A C -0.213 177.590 177.584 0.364 0.000 1.048 19 A CA -0.605 51.584 52.037 0.254 0.000 0.708 19 A CB 1.526 20.731 19.000 0.341 0.000 1.274 19 A HN 0.647 nan 8.150 nan 0.000 0.410 20 G N 0.577 109.467 108.800 0.149 0.000 2.552 20 G HA2 0.569 4.531 3.960 0.004 0.000 0.318 20 G HA3 0.569 4.531 3.960 0.004 0.000 0.318 20 G C -1.872 172.664 174.900 -0.606 0.000 1.240 20 G CA -1.672 43.363 45.100 -0.109 0.000 1.002 20 G HN 0.354 nan 8.290 nan 0.000 0.493 21 P HA -0.126 nan 4.420 nan 0.000 0.217 21 P C 1.570 178.495 177.300 -0.626 0.000 1.151 21 P CA 1.225 63.560 63.100 -1.275 0.000 0.849 21 P CB 0.187 31.505 31.700 -0.637 0.000 0.787 22 R N -1.431 118.890 120.500 -0.297 0.000 2.334 22 R HA 0.075 4.418 4.340 0.004 0.000 0.216 22 R C 0.954 177.243 176.300 -0.018 0.000 0.905 22 R CA 0.284 56.316 56.100 -0.113 0.000 1.064 22 R CB -0.235 30.017 30.300 -0.080 0.000 1.046 22 R HN 0.246 nan 8.270 nan 0.000 0.508 23 D N 0.089 120.503 120.400 0.023 0.000 2.269 23 D HA 0.016 4.658 4.640 0.004 0.000 0.208 23 D C 1.252 177.635 176.300 0.138 0.000 0.963 23 D CA 1.282 55.340 54.000 0.096 0.000 0.864 23 D CB 0.318 41.203 40.800 0.141 0.000 0.936 23 D HN 0.360 nan 8.370 nan 0.000 0.505 24 G N 0.587 109.504 108.800 0.195 0.000 2.848 24 G HA2 -0.303 3.660 3.960 0.004 0.000 0.246 24 G HA3 -0.303 3.660 3.960 0.004 0.000 0.246 24 G C 0.393 175.419 174.900 0.211 0.000 1.374 24 G CA 0.109 45.318 45.100 0.181 0.000 0.982 24 G HN 0.114 nan 8.290 nan 0.000 0.563 25 D N 0.694 121.177 120.400 0.140 0.000 2.269 25 D HA 0.034 4.677 4.640 0.004 0.000 0.208 25 D C 2.136 178.504 176.300 0.113 0.000 0.963 25 D CA 1.436 55.502 54.000 0.111 0.000 0.864 25 D CB -0.050 40.795 40.800 0.076 0.000 0.936 25 D HN 0.422 nan 8.370 nan 0.000 0.505 26 K N 0.155 120.638 120.400 0.139 0.000 2.097 26 K HA -0.133 4.190 4.320 0.004 0.000 0.206 26 K C 2.009 178.738 176.600 0.216 0.000 1.049 26 K CA 0.863 57.237 56.287 0.144 0.000 0.933 26 K CB -0.296 32.285 32.500 0.136 0.000 0.717 26 K HN 0.257 nan 8.250 nan 0.000 0.442 27 W N 1.460 122.799 121.300 0.066 0.000 2.388 27 W HA -0.196 4.467 4.660 0.006 0.000 0.294 27 W C 1.576 178.148 176.519 0.088 0.000 1.212 27 W CA 1.817 59.214 57.345 0.086 0.000 1.271 27 W CB -0.268 29.246 29.460 0.090 0.000 1.126 27 W HN 0.316 nan 8.180 nan 0.000 0.535 28 T N -1.034 113.503 114.554 -0.029 0.000 2.821 28 T HA -0.113 4.240 4.350 0.004 0.000 0.267 28 T C 2.012 176.635 174.700 -0.127 0.000 1.046 28 T CA 1.636 63.655 62.100 -0.136 0.000 1.139 28 T CB -0.768 68.101 68.868 0.002 0.000 0.871 28 T HN 0.079 nan 8.240 nan 0.000 0.454 29 A N 2.082 124.875 122.820 -0.045 0.000 1.908 29 A HA -0.063 4.259 4.320 0.004 0.000 0.218 29 A C 2.471 180.014 177.584 -0.069 0.000 1.181 29 A CA 2.091 54.112 52.037 -0.026 0.000 0.627 29 A CB -0.763 18.248 19.000 0.019 0.000 0.818 29 A HN 0.524 nan 8.150 nan 0.000 0.445 30 R N -0.656 119.774 120.500 -0.115 0.000 2.073 30 R HA 0.016 4.358 4.340 0.004 0.000 0.229 30 R C 1.834 177.927 176.300 -0.346 0.000 1.120 30 R CA 1.431 57.444 56.100 -0.145 0.000 0.967 30 R CB -0.867 29.436 30.300 0.005 0.000 0.862 30 R HN 0.381 nan 8.270 nan 0.000 0.436 31 L N 0.896 121.713 121.223 -0.677 0.000 2.131 31 L HA -0.061 4.282 4.340 0.004 0.000 0.210 31 L C 1.609 178.245 176.870 -0.391 0.000 1.092 31 L CA 1.853 56.258 54.840 -0.724 0.000 0.759 31 L CB -0.276 41.275 42.059 -0.847 0.000 0.903 31 L HN 0.151 nan 8.230 nan 0.000 0.435 32 K N -0.617 119.691 120.400 -0.154 0.000 2.057 32 K HA -0.145 4.177 4.320 0.004 0.000 0.206 32 K C 1.936 178.565 176.600 0.048 0.000 1.050 32 K CA 1.619 57.933 56.287 0.045 0.000 0.935 32 K CB -0.129 32.398 32.500 0.046 0.000 0.715 32 K HN 0.446 nan 8.250 nan 0.000 0.439 33 E N 0.741 120.937 120.200 -0.006 0.000 2.110 33 E HA -0.206 4.146 4.350 0.004 0.000 0.193 33 E C 1.928 178.558 176.600 0.050 0.000 0.988 33 E CA 0.983 57.405 56.400 0.037 0.000 0.804 33 E CB 0.076 29.797 29.700 0.034 0.000 0.745 33 E HN 0.197 nan 8.360 nan 0.000 0.458 34 E N 0.216 120.399 120.200 -0.028 0.000 2.031 34 E HA -0.191 4.161 4.350 0.004 0.000 0.193 34 E C 1.681 178.320 176.600 0.066 0.000 0.994 34 E CA 1.267 57.654 56.400 -0.022 0.000 0.800 34 E CB -0.231 29.379 29.700 -0.149 0.000 0.752 34 E HN 0.287 nan 8.360 nan 0.000 0.447 35 Y N 0.230 120.625 120.300 0.159 0.000 2.165 35 Y HA -0.155 4.397 4.550 0.004 0.000 0.286 35 Y C 2.225 178.197 175.900 0.120 0.000 1.155 35 Y CA 1.017 59.216 58.100 0.164 0.000 1.164 35 Y CB -1.186 37.342 38.460 0.114 0.000 0.978 35 Y HN 0.122 nan 8.280 nan 0.000 0.513 36 A N -0.854 122.109 122.820 0.238 0.000 1.865 36 A HA -0.253 4.070 4.320 0.004 0.000 0.217 36 A C 2.591 180.265 177.584 0.149 0.000 1.191 36 A CA 2.257 54.390 52.037 0.160 0.000 0.623 36 A CB -1.352 17.720 19.000 0.121 0.000 0.826 36 A HN 0.396 nan 8.150 nan 0.000 0.444 37 S N -0.699 115.091 115.700 0.151 0.000 2.353 37 S HA -0.131 4.342 4.470 0.004 0.000 0.222 37 S C 1.972 176.681 174.600 0.181 0.000 1.035 37 S CA 1.554 59.841 58.200 0.145 0.000 1.025 37 S CB -0.499 62.785 63.200 0.140 0.000 0.902 37 S HN 0.467 nan 8.310 nan 0.000 0.440 38 L N 0.366 121.722 121.223 0.222 0.000 2.042 38 L HA -0.134 4.208 4.340 0.004 0.000 0.210 38 L C 2.284 179.319 176.870 0.275 0.000 1.076 38 L CA 1.047 56.071 54.840 0.306 0.000 0.749 38 L CB -0.412 41.852 42.059 0.341 0.000 0.893 38 L HN 0.350 nan 8.230 nan 0.000 0.432 39 I N -0.534 120.156 120.570 0.201 0.000 2.226 39 I HA -0.265 3.908 4.170 0.004 0.000 0.245 39 I C 2.499 178.639 176.117 0.037 0.000 1.100 39 I CA 1.646 63.011 61.300 0.108 0.000 1.374 39 I CB -0.782 37.273 38.000 0.091 0.000 1.057 39 I HN 0.187 nan 8.210 nan 0.000 0.413 40 T N -0.649 113.931 114.554 0.044 0.000 2.746 40 T HA -0.249 4.103 4.350 0.004 0.000 0.267 40 T C 1.896 176.546 174.700 -0.084 0.000 1.039 40 T CA 1.535 63.587 62.100 -0.080 0.000 1.142 40 T CB -0.583 68.289 68.868 0.007 0.000 0.866 40 T HN 0.412 nan 8.240 nan 0.000 0.444 41 Y N 1.557 121.863 120.300 0.010 0.000 2.145 41 Y HA -0.204 4.348 4.550 0.003 0.000 0.286 41 Y C 2.385 178.353 175.900 0.114 0.000 1.145 41 Y CA 0.666 58.841 58.100 0.124 0.000 1.148 41 Y CB -0.247 38.314 38.460 0.169 0.000 0.981 41 Y HN -0.060 nan 8.280 nan 0.000 0.507 42 V N 1.040 120.922 119.914 -0.053 0.000 2.332 42 V HA -0.309 3.814 4.120 0.004 0.000 0.248 42 V C 2.155 178.139 176.094 -0.182 0.000 1.055 42 V CA 2.245 64.412 62.300 -0.222 0.000 1.038 42 V CB -0.642 31.067 31.823 -0.190 0.000 0.651 42 V HN 0.472 nan 8.190 nan 0.000 0.450 43 E N -0.757 119.346 120.200 -0.163 0.000 2.038 43 E HA -0.242 4.111 4.350 0.004 0.000 0.195 43 E C 2.240 178.784 176.600 -0.094 0.000 1.000 43 E CA 1.637 57.933 56.400 -0.175 0.000 0.803 43 E CB -0.276 29.286 29.700 -0.229 0.000 0.750 43 E HN 0.690 nan 8.360 nan 0.000 0.448 44 H N 0.641 119.738 119.070 0.046 0.000 2.352 44 H HA -0.070 4.488 4.556 0.003 0.000 0.299 44 H C 2.008 177.373 175.328 0.062 0.000 1.097 44 H CA 1.097 57.190 56.048 0.073 0.000 1.311 44 H CB -0.421 29.423 29.762 0.137 0.000 1.377 44 H HN 0.126 nan 8.280 nan 0.000 0.504 45 N N 1.223 120.012 118.700 0.149 0.000 2.036 45 N HA -0.132 4.610 4.740 0.004 0.000 0.195 45 N C 1.905 177.470 175.510 0.092 0.000 1.037 45 N CA 1.043 54.159 53.050 0.110 0.000 0.855 45 N CB -0.240 38.253 38.487 0.009 0.000 1.033 45 N HN 0.377 nan 8.380 nan 0.000 0.423 46 K N 0.519 120.915 120.400 -0.006 0.000 2.032 46 K HA -0.031 4.291 4.320 0.004 0.000 0.209 46 K C 1.962 178.573 176.600 0.019 0.000 1.048 46 K CA 1.404 57.667 56.287 -0.040 0.000 0.927 46 K CB -0.220 32.176 32.500 -0.173 0.000 0.712 46 K HN 0.171 nan 8.250 nan 0.000 0.441 47 A N 0.446 123.287 122.820 0.035 0.000 2.067 47 A HA -0.072 4.250 4.320 0.004 0.000 0.219 47 A C 1.853 179.477 177.584 0.066 0.000 1.158 47 A CA 1.424 53.492 52.037 0.052 0.000 0.661 47 A CB -0.085 18.961 19.000 0.076 0.000 0.801 47 A HN 0.131 nan 8.150 nan 0.000 0.452 48 S N -0.722 115.029 115.700 0.085 0.000 2.557 48 S HA 0.166 4.638 4.470 0.004 0.000 0.223 48 S C 0.047 174.696 174.600 0.082 0.000 0.969 48 S CA 0.248 58.497 58.200 0.081 0.000 0.927 48 S CB -0.075 63.182 63.200 0.095 0.000 0.806 48 S HN 0.595 nan 8.310 nan 0.000 0.489 49 D N 1.065 121.518 120.400 0.088 0.000 2.699 49 D HA -0.130 4.513 4.640 0.004 0.000 0.239 49 D C -0.117 176.267 176.300 0.139 0.000 1.136 49 D CA 0.580 54.640 54.000 0.101 0.000 0.668 49 D CB -1.471 39.366 40.800 0.061 0.000 1.060 49 D HN 0.276 nan 8.370 nan 0.000 0.429 50 S N -0.600 115.211 115.700 0.185 0.000 3.009 50 S HA 0.019 4.491 4.470 0.004 0.000 0.254 50 S C 0.062 174.861 174.600 0.332 0.000 1.004 50 S CA -0.572 57.764 58.200 0.227 0.000 1.119 50 S CB 0.373 63.674 63.200 0.168 0.000 1.075 50 S HN 0.528 nan 8.310 nan 0.000 0.618 51 H N 1.945 121.127 119.070 0.186 0.000 3.070 51 H HA -0.008 4.551 4.556 0.005 0.000 0.313 51 H C 0.142 175.580 175.328 0.183 0.000 0.997 51 H CA 0.704 56.808 56.048 0.093 0.000 1.438 51 H CB 0.252 30.072 29.762 0.096 0.000 1.455 51 H HN 0.656 nan 8.280 nan 0.000 0.575 52 W N 6.779 127.636 121.300 -0.739 0.000 2.007 52 W HA 0.178 4.840 4.660 0.004 0.000 0.301 52 W C -1.910 173.560 176.519 -1.749 0.000 0.887 52 W CA -0.741 55.818 57.345 -1.311 0.000 1.625 52 W CB -0.843 28.308 29.460 -0.516 0.000 1.078 52 W HN 0.364 nan 8.180 nan 0.000 0.502 53 F N 0.190 118.957 119.950 -1.973 0.000 2.725 53 F HA 0.617 5.146 4.527 0.004 0.000 0.309 53 F C -1.776 173.754 175.800 -0.450 0.000 1.132 53 F CA -1.515 55.759 58.000 -1.211 0.000 0.957 53 F CB 0.847 39.174 39.000 -1.122 0.000 1.286 53 F HN 0.028 nan 8.300 nan 0.000 0.440 54 H N 3.774 122.886 119.070 0.070 0.000 2.667 54 H HA 0.723 5.281 4.556 0.004 0.000 0.353 54 H C -2.087 173.370 175.328 0.215 0.000 1.072 54 H CA -0.762 55.377 56.048 0.152 0.000 1.214 54 H CB 2.081 31.960 29.762 0.195 0.000 1.600 54 H HN 0.846 nan 8.280 nan 0.000 0.527 55 L N 3.736 124.775 121.223 -0.306 0.000 2.401 55 L HA 0.409 4.752 4.340 0.004 0.000 0.266 55 L C -0.542 176.072 176.870 -0.425 0.000 0.991 55 L CA -0.591 54.132 54.840 -0.195 0.000 0.818 55 L CB 2.726 44.908 42.059 0.205 0.000 1.321 55 L HN 0.686 nan 8.230 nan 0.000 0.413 56 E N 0.709 120.574 120.200 -0.558 0.000 2.392 56 E HA 0.646 4.998 4.350 0.004 0.000 0.269 56 E C -1.430 174.597 176.600 -0.955 0.000 0.924 56 E CA -0.467 55.514 56.400 -0.697 0.000 0.784 56 E CB 2.607 31.861 29.700 -0.744 0.000 1.292 56 E HN 0.585 nan 8.360 nan 0.000 0.447 57 S N 1.279 116.481 115.700 -0.830 0.000 2.595 57 S HA 0.467 4.940 4.470 0.004 0.000 0.281 57 S C -0.481 173.920 174.600 -0.330 0.000 1.117 57 S CA -1.123 56.540 58.200 -0.894 0.000 0.873 57 S CB 1.128 63.282 63.200 -1.743 0.000 1.108 57 S HN 0.617 nan 8.310 nan 0.000 0.477 58 N N 0.729 119.338 118.700 -0.152 0.000 2.354 58 N HA 0.322 5.065 4.740 0.004 0.000 0.246 58 N C -2.086 173.396 175.510 -0.047 0.000 1.285 58 N CA -1.529 51.506 53.050 -0.026 0.000 0.925 58 N CB -1.026 37.462 38.487 0.001 0.000 1.174 58 N HN 0.270 nan 8.380 nan 0.000 0.478 59 P HA -0.220 nan 4.420 nan 0.000 0.216 59 P C 1.269 178.608 177.300 0.066 0.000 1.157 59 P CA 2.029 65.140 63.100 0.019 0.000 0.880 59 P CB 0.014 31.728 31.700 0.024 0.000 0.791 60 Q N -1.282 118.574 119.800 0.093 0.000 2.435 60 Q HA 0.038 4.380 4.340 0.004 0.000 0.207 60 Q C 1.332 177.515 176.000 0.304 0.000 0.956 60 Q CA 1.323 57.241 55.803 0.192 0.000 0.917 60 Q CB -1.026 27.819 28.738 0.177 0.000 0.997 60 Q HN 0.262 nan 8.270 nan 0.000 0.497 61 G N 1.840 110.729 108.800 0.150 0.000 2.225 61 G HA2 -0.351 3.612 3.960 0.004 0.000 0.267 61 G HA3 -0.351 3.612 3.960 0.004 0.000 0.267 61 G C 0.711 175.909 174.900 0.497 0.000 1.024 61 G CA 1.022 46.203 45.100 0.135 0.000 0.784 61 G HN 0.605 nan 8.290 nan 0.000 0.507 62 T N -3.557 111.194 114.554 0.327 0.000 3.081 62 T HA 0.412 4.765 4.350 0.004 0.000 0.250 62 T C 0.909 175.757 174.700 0.247 0.000 1.100 62 T CA 0.720 62.986 62.100 0.276 0.000 1.038 62 T CB 0.577 69.502 68.868 0.095 0.000 0.962 62 T HN 0.454 nan 8.240 nan 0.000 0.516 63 R N -0.015 120.579 120.500 0.157 0.000 2.500 63 R HA 0.515 4.858 4.340 0.004 0.000 0.299 63 R C -2.176 174.103 176.300 -0.035 0.000 1.038 63 R CA -0.645 55.510 56.100 0.091 0.000 0.903 63 R CB 1.196 31.514 30.300 0.029 0.000 1.177 63 R HN 0.285 nan 8.270 nan 0.000 0.455 64 W N 4.648 125.765 121.300 -0.305 0.000 2.689 64 W HA 0.491 5.153 4.660 0.003 0.000 0.340 64 W C -0.736 175.574 176.519 -0.350 0.000 1.060 64 W CA -0.286 56.746 57.345 -0.521 0.000 1.218 64 W CB 1.336 30.012 29.460 -1.307 0.000 1.410 64 W HN 0.450 nan 8.180 nan 0.000 0.528 65 Y N 0.053 120.259 120.300 -0.156 0.000 2.641 65 Y HA 0.904 5.456 4.550 0.005 0.000 0.333 65 Y C -0.051 175.850 175.900 0.002 0.000 1.174 65 Y CA -1.011 57.043 58.100 -0.076 0.000 1.057 65 Y CB 1.262 39.684 38.460 -0.064 0.000 1.322 65 Y HN 0.849 nan 8.280 nan 0.000 0.457 66 G N 0.490 109.380 108.800 0.150 0.000 2.455 66 G HA2 0.479 4.441 3.960 0.004 0.000 0.223 66 G HA3 0.479 4.441 3.960 0.004 0.000 0.223 66 G C -1.146 173.885 174.900 0.219 0.000 1.226 66 G CA -0.213 44.972 45.100 0.143 0.000 0.948 66 G HN 1.424 nan 8.290 nan 0.000 0.478 67 T N -2.630 112.084 114.554 0.267 0.000 2.883 67 T HA 0.747 5.099 4.350 0.004 0.000 0.296 67 T C -0.200 174.698 174.700 0.330 0.000 1.117 67 T CA 0.002 62.294 62.100 0.321 0.000 1.006 67 T CB 1.330 70.416 68.868 0.362 0.000 1.191 67 T HN 2.342 nan 8.240 nan 0.000 0.508 68 C N -0.165 119.361 119.300 0.377 0.000 3.173 68 C HA 1.029 5.491 4.460 0.004 0.000 0.310 68 C C -1.664 173.629 174.990 0.505 0.000 1.306 68 C CA -1.167 57.999 59.018 0.247 0.000 1.426 68 C CB 0.005 27.839 27.740 0.156 0.000 1.800 68 C HN 1.375 nan 8.230 nan 0.000 0.470 69 W N 0.547 122.033 121.300 0.311 0.000 3.042 69 W HA 0.844 5.506 4.660 0.003 0.000 0.342 69 W C -0.846 175.829 176.519 0.260 0.000 1.240 69 W CA -0.537 56.911 57.345 0.171 0.000 1.166 69 W CB 0.884 30.309 29.460 -0.057 0.000 1.469 69 W HN 1.012 nan 8.180 nan 0.000 0.579 70 T N -0.059 114.682 114.554 0.312 0.000 2.786 70 T HA 0.524 4.877 4.350 0.004 0.000 0.316 70 T C -2.221 172.534 174.700 0.092 0.000 1.503 70 T CA -0.650 61.590 62.100 0.232 0.000 1.019 70 T CB 0.800 69.830 68.868 0.270 0.000 1.415 70 T HN 0.461 nan 8.240 nan 0.000 0.496 71 Y N 1.359 121.857 120.300 0.330 0.000 2.446 71 Y HA 0.755 5.307 4.550 0.004 0.000 0.338 71 Y C -0.756 175.377 175.900 0.388 0.000 1.055 71 Y CA -0.579 57.706 58.100 0.309 0.000 1.101 71 Y CB 1.782 40.363 38.460 0.202 0.000 1.221 71 Y HN 0.668 nan 8.280 nan 0.000 0.460 72 Y N 2.701 123.238 120.300 0.396 0.000 2.399 72 Y HA 0.298 4.850 4.550 0.004 0.000 0.327 72 Y C -0.771 175.292 175.900 0.272 0.000 1.111 72 Y CA -1.971 56.312 58.100 0.305 0.000 1.047 72 Y CB 1.126 39.766 38.460 0.300 0.000 1.259 72 Y HN 0.586 nan 8.280 nan 0.000 0.434 73 K N 4.789 124.975 120.400 -0.356 0.000 3.071 73 K HA -0.284 4.039 4.320 0.004 0.000 0.262 73 K C -0.202 176.389 176.600 -0.015 0.000 0.977 73 K CA 1.304 57.451 56.287 -0.232 0.000 0.721 73 K CB -1.772 30.567 32.500 -0.269 0.000 1.293 73 K HN 0.923 nan 8.250 nan 0.000 0.475 74 N N -0.265 118.469 118.700 0.056 0.000 2.721 74 N HA -0.192 4.550 4.740 0.004 0.000 0.249 74 N C -0.464 175.128 175.510 0.136 0.000 1.072 74 N CA 1.306 54.411 53.050 0.092 0.000 0.710 74 N CB -0.402 38.096 38.487 0.018 0.000 0.993 74 N HN 0.531 nan 8.380 nan 0.000 0.547 75 E N 0.297 120.609 120.200 0.186 0.000 2.288 75 E HA 0.360 4.712 4.350 0.004 0.000 0.268 75 E C -0.005 176.522 176.600 -0.122 0.000 0.885 75 E CA -0.670 55.737 56.400 0.011 0.000 0.767 75 E CB 2.451 32.086 29.700 -0.108 0.000 1.220 75 E HN 0.156 nan 8.360 nan 0.000 0.427 76 K N 1.969 122.146 120.400 -0.372 0.000 2.185 76 K HA 0.359 4.681 4.320 0.004 0.000 0.269 76 K C -1.387 174.767 176.600 -0.743 0.000 0.987 76 K CA -0.387 55.543 56.287 -0.595 0.000 0.865 76 K CB 0.570 32.792 32.500 -0.463 0.000 1.090 76 K HN 0.415 nan 8.250 nan 0.000 0.450 77 Y N 2.151 122.314 120.300 -0.228 0.000 2.338 77 Y HA 0.229 4.782 4.550 0.004 0.000 0.328 77 Y C -0.313 175.241 175.900 -0.577 0.000 0.965 77 Y CA -0.758 57.142 58.100 -0.333 0.000 1.208 77 Y CB 1.807 40.173 38.460 -0.157 0.000 1.132 77 Y HN 0.587 nan 8.280 nan 0.000 0.469 78 E N 3.919 123.822 120.200 -0.495 0.000 2.166 78 E HA 0.587 4.940 4.350 0.004 0.000 0.275 78 E C -1.741 174.550 176.600 -0.515 0.000 0.941 78 E CA -0.605 55.595 56.400 -0.334 0.000 0.784 78 E CB 1.021 30.633 29.700 -0.146 0.000 1.115 78 E HN 0.495 nan 8.360 nan 0.000 0.399 79 F N 1.687 121.791 119.950 0.257 0.000 2.551 79 F HA 0.332 4.861 4.527 0.004 0.000 0.316 79 F C 0.540 176.450 175.800 0.183 0.000 1.089 79 F CA -1.018 57.101 58.000 0.198 0.000 0.915 79 F CB 1.695 40.810 39.000 0.192 0.000 1.186 79 F HN 0.433 nan 8.300 nan 0.000 0.456 83 F N -1.853 118.156 119.950 0.099 0.000 2.678 83 F HA 0.641 5.170 4.527 0.004 0.000 0.308 83 F C -1.755 174.103 175.800 0.096 0.000 1.118 83 F CA -0.975 57.048 58.000 0.038 0.000 0.959 83 F CB 1.418 40.385 39.000 -0.055 0.000 1.305 83 F HN 0.293 nan 8.300 nan 0.000 0.443 84 D N 2.278 122.824 120.400 0.243 0.000 2.229 84 D HA 0.409 5.052 4.640 0.004 0.000 0.249 84 D C -0.255 176.158 176.300 0.189 0.000 1.027 84 D CA -0.146 53.958 54.000 0.172 0.000 0.923 84 D CB 2.428 43.274 40.800 0.077 0.000 1.174 84 D HN 0.356 nan 8.370 nan 0.000 0.443 85 I N 2.759 123.399 120.570 0.116 0.000 2.371 85 I HA 0.189 4.362 4.170 0.004 0.000 0.290 85 I C -1.965 174.120 176.117 -0.053 0.000 1.028 85 I CA -2.115 59.156 61.300 -0.049 0.000 1.345 85 I CB 0.341 38.270 38.000 -0.117 0.000 1.407 85 I HN -0.042 nan 8.210 nan 0.000 0.501 86 P HA 0.104 nan 4.420 nan 0.000 0.272 86 P C 1.201 178.504 177.300 0.004 0.000 1.230 86 P CA -0.339 62.769 63.100 0.013 0.000 0.788 86 P CB 0.911 32.646 31.700 0.058 0.000 0.949 87 V N 1.133 121.033 119.914 -0.024 0.000 2.407 87 V HA -0.216 3.906 4.120 0.004 0.000 0.248 87 V C 2.039 178.132 176.094 -0.002 0.000 1.055 87 V CA 2.685 64.959 62.300 -0.044 0.000 1.049 87 V CB -1.814 29.984 31.823 -0.042 0.000 0.662 87 V HN 0.712 nan 8.190 nan 0.000 0.455 88 T N -3.136 111.437 114.554 0.032 0.000 3.118 88 T HA -0.049 4.303 4.350 0.004 0.000 0.260 88 T C 0.694 175.458 174.700 0.107 0.000 1.139 88 T CA -0.114 62.016 62.100 0.050 0.000 1.085 88 T CB -0.599 68.292 68.868 0.039 0.000 0.934 88 T HN 0.425 nan 8.240 nan 0.000 0.518 89 Y N 4.245 124.558 120.300 0.021 0.000 2.810 89 Y HA 0.116 4.668 4.550 0.004 0.000 0.332 89 Y C -1.674 174.295 175.900 0.116 0.000 1.243 89 Y CA -1.741 56.416 58.100 0.095 0.000 1.537 89 Y CB 0.957 39.459 38.460 0.070 0.000 1.265 89 Y HN 0.035 nan 8.280 nan 0.000 0.572 90 P HA -0.003 nan 4.420 nan 0.000 0.268 90 P C 0.481 177.770 177.300 -0.018 0.000 1.329 90 P CA 0.349 63.035 63.100 -0.689 0.000 0.899 90 P CB 0.577 31.832 31.700 -0.741 0.000 1.378 91 Q N 0.609 120.433 119.800 0.040 0.000 2.050 91 Q HA -0.043 4.300 4.340 0.004 0.000 0.202 91 Q C 1.002 177.203 176.000 0.334 0.000 0.980 91 Q CA 1.148 57.031 55.803 0.134 0.000 0.840 91 Q CB -0.564 28.206 28.738 0.054 0.000 0.898 91 Q HN 0.219 nan 8.270 nan 0.000 0.424 92 A N 2.796 125.757 122.820 0.234 0.000 2.274 92 A HA 0.454 4.777 4.320 0.004 0.000 0.309 92 A C -2.268 175.364 177.584 0.080 0.000 1.226 92 A CA -1.528 50.597 52.037 0.147 0.000 0.853 92 A CB 0.512 19.559 19.000 0.079 0.000 1.146 92 A HN -0.032 nan 8.150 nan 0.000 0.518 93 P HA 0.292 nan 4.420 nan 0.000 0.274 93 P C -2.673 174.492 177.300 -0.225 0.000 1.237 93 P CA -1.268 61.448 63.100 -0.640 0.000 0.793 93 P CB -0.080 30.955 31.700 -1.108 0.000 0.977 94 P HA 0.178 nan 4.420 nan 0.000 0.274 94 P C -0.544 176.594 177.300 -0.271 0.000 1.237 94 P CA 0.009 62.959 63.100 -0.251 0.000 0.793 94 P CB 0.677 32.115 31.700 -0.437 0.000 0.977 95 E N 1.476 121.582 120.200 -0.157 0.000 2.035 95 E HA 0.318 4.670 4.350 0.004 0.000 0.271 95 E C -0.161 176.376 176.600 -0.105 0.000 0.953 95 E CA -0.457 55.864 56.400 -0.132 0.000 0.777 95 E CB 0.389 30.040 29.700 -0.082 0.000 1.104 95 E HN 0.379 nan 8.360 nan 0.000 0.408 96 I N 2.570 123.015 120.570 -0.207 0.000 2.441 96 I HA 0.230 4.403 4.170 0.004 0.000 0.287 96 I C 0.298 176.334 176.117 -0.135 0.000 1.049 96 I CA -0.234 60.983 61.300 -0.139 0.000 1.381 96 I CB 0.930 38.769 38.000 -0.268 0.000 1.409 96 I HN 0.447 nan 8.210 nan 0.000 0.523 97 A N 7.792 130.592 122.820 -0.034 0.000 2.342 97 A HA 0.809 5.132 4.320 0.004 0.000 0.323 97 A C -0.546 177.006 177.584 -0.054 0.000 1.125 97 A CA -0.526 51.475 52.037 -0.060 0.000 0.785 97 A CB 0.909 19.908 19.000 -0.003 0.000 1.221 97 A HN 0.748 nan 8.150 nan 0.000 0.463 98 L N 3.480 124.641 121.223 -0.103 0.000 2.556 98 L HA 0.282 4.625 4.340 0.004 0.000 0.243 98 L C -1.990 174.868 176.870 -0.019 0.000 1.331 98 L CA -1.490 53.316 54.840 -0.057 0.000 0.927 98 L CB 1.522 43.484 42.059 -0.161 0.000 1.219 98 L HN 0.467 nan 8.230 nan 0.000 0.490 99 P HA -0.201 nan 4.420 nan 0.000 0.217 99 P C 1.080 178.401 177.300 0.035 0.000 1.148 99 P CA 1.354 64.468 63.100 0.023 0.000 0.834 99 P CB 0.394 32.115 31.700 0.036 0.000 0.783 100 E N -0.898 119.345 120.200 0.071 0.000 2.204 100 E HA -0.068 4.285 4.350 0.004 0.000 0.194 100 E C 1.502 178.137 176.600 0.058 0.000 0.989 100 E CA 0.641 57.099 56.400 0.096 0.000 0.824 100 E CB -0.454 29.357 29.700 0.185 0.000 0.756 100 E HN 0.288 nan 8.360 nan 0.000 0.477 101 L N 0.923 122.152 121.223 0.011 0.000 2.591 101 L HA 0.103 4.445 4.340 0.004 0.000 0.228 101 L C 0.794 177.627 176.870 -0.061 0.000 1.133 101 L CA -0.093 54.721 54.840 -0.044 0.000 0.880 101 L CB -0.062 41.944 42.059 -0.089 0.000 1.033 101 L HN 0.080 nan 8.230 nan 0.000 0.450 102 E N 0.562 120.739 120.200 -0.039 0.000 2.324 102 E HA 0.245 4.597 4.350 0.004 0.000 0.271 102 E C 1.054 177.610 176.600 -0.074 0.000 1.028 102 E CA 0.733 57.108 56.400 -0.043 0.000 0.890 102 E CB 0.526 30.216 29.700 -0.017 0.000 1.004 102 E HN 0.284 nan 8.360 nan 0.000 0.431 103 G N 4.456 113.196 108.800 -0.100 0.000 2.194 103 G HA2 -0.287 3.676 3.960 0.004 0.000 0.236 103 G HA3 -0.287 3.676 3.960 0.004 0.000 0.236 103 G C 0.783 175.495 174.900 -0.315 0.000 0.987 103 G CA 0.436 45.455 45.100 -0.135 0.000 0.635 103 G HN 0.602 nan 8.290 nan 0.000 0.520 104 K N -0.396 119.764 120.400 -0.401 0.000 2.354 104 K HA 0.297 4.619 4.320 0.004 0.000 0.194 104 K C 0.587 176.930 176.600 -0.428 0.000 1.038 104 K CA 0.935 56.765 56.287 -0.761 0.000 1.052 104 K CB 1.034 33.163 32.500 -0.618 0.000 0.861 104 K HN 0.286 nan 8.250 nan 0.000 0.535 105 T N -0.271 114.155 114.554 -0.213 0.000 2.956 105 T HA 0.163 4.515 4.350 0.004 0.000 0.312 105 T C 0.645 175.301 174.700 -0.073 0.000 1.151 105 T CA -0.780 61.244 62.100 -0.127 0.000 1.024 105 T CB 1.769 70.572 68.868 -0.107 0.000 1.140 105 T HN -0.091 nan 8.240 nan 0.000 0.473 106 V N 1.255 121.126 119.914 -0.071 0.000 3.217 106 V HA 0.372 4.494 4.120 0.004 0.000 0.264 106 V C 0.988 177.043 176.094 -0.065 0.000 1.135 106 V CA 0.730 62.993 62.300 -0.062 0.000 1.142 106 V CB -0.916 30.874 31.823 -0.056 0.000 0.754 106 V HN 0.531 nan 8.190 nan 0.000 0.484 110 R N 1.249 121.848 120.500 0.164 0.000 2.399 110 R HA 0.406 4.749 4.340 0.004 0.000 0.324 110 R C 0.713 177.052 176.300 0.065 0.000 1.030 110 R CA 1.121 57.268 56.100 0.079 0.000 0.984 110 R CB -0.109 30.227 30.300 0.060 0.000 0.961 110 R HN 0.992 nan 8.270 nan 0.000 0.433 111 G N 0.813 109.637 108.800 0.040 0.000 2.705 111 G HA2 -0.118 3.844 3.960 0.004 0.000 0.193 111 G HA3 -0.118 3.844 3.960 0.004 0.000 0.193 111 G C 0.692 175.603 174.900 0.017 0.000 1.015 111 G CA -0.100 45.014 45.100 0.024 0.000 0.743 111 G HN 0.970 nan 8.290 nan 0.000 0.476 112 G N -0.231 108.581 108.800 0.020 0.000 2.255 112 G HA2 -0.150 3.812 3.960 0.004 0.000 0.196 112 G HA3 -0.150 3.812 3.960 0.004 0.000 0.196 112 G C 0.213 175.089 174.900 -0.040 0.000 0.998 112 G CA 0.548 45.642 45.100 -0.011 0.000 0.656 112 G HN 0.810 nan 8.290 nan 0.000 0.490 113 K N 1.797 122.201 120.400 0.006 0.000 2.416 113 K HA 0.458 4.780 4.320 0.004 0.000 0.283 113 K C 1.306 177.888 176.600 -0.029 0.000 1.037 113 K CA 0.051 56.334 56.287 -0.007 0.000 0.995 113 K CB 0.894 33.425 32.500 0.052 0.000 0.938 113 K HN 0.614 nan 8.250 nan 0.000 0.475 114 I N -0.343 120.070 120.570 -0.262 0.000 2.696 114 I HA 0.112 4.284 4.170 0.004 0.000 0.284 114 I C 0.319 176.326 176.117 -0.184 0.000 1.129 114 I CA -0.810 60.201 61.300 -0.483 0.000 1.410 114 I CB 0.816 37.996 38.000 -1.367 0.000 1.399 114 I HN 0.552 nan 8.210 nan 0.000 0.579 118 T N 1.579 116.197 114.554 0.107 0.000 2.751 118 T HA -0.211 4.141 4.350 0.004 0.000 0.268 118 T C 1.435 176.177 174.700 0.070 0.000 1.045 118 T CA 2.399 64.561 62.100 0.103 0.000 1.142 118 T CB -0.472 68.296 68.868 -0.168 0.000 0.851 118 T HN 0.698 nan 8.240 nan 0.000 0.474 119 H N -1.005 118.177 119.070 0.187 0.000 2.529 119 H HA 0.055 4.614 4.556 0.004 0.000 0.277 119 H C 1.946 177.342 175.328 0.113 0.000 0.999 119 H CA 0.932 57.063 56.048 0.138 0.000 1.256 119 H CB -0.474 29.348 29.762 0.100 0.000 1.402 119 H HN 0.527 nan 8.280 nan 0.000 0.566 120 F N 1.472 121.403 119.950 -0.032 0.000 2.134 120 F HA -0.205 4.325 4.527 0.004 0.000 0.299 120 F C 1.740 177.450 175.800 -0.150 0.000 1.097 120 F CA 1.089 58.977 58.000 -0.187 0.000 1.264 120 F CB -0.463 38.239 39.000 -0.497 0.000 1.001 120 F HN -0.113 nan 8.300 nan 0.000 0.479 121 F N 1.012 121.045 119.950 0.139 0.000 2.146 121 F HA -0.046 4.484 4.527 0.004 0.000 0.298 121 F C -0.308 175.506 175.800 0.024 0.000 1.096 121 F CA 0.973 59.005 58.000 0.053 0.000 1.275 121 F CB -2.545 36.525 39.000 0.117 0.000 1.008 121 F HN 0.030 nan 8.300 nan 0.000 0.480 122 P HA -0.076 nan 4.420 nan 0.000 0.227 122 P C 1.945 179.258 177.300 0.021 0.000 1.161 122 P CA 0.896 64.053 63.100 0.096 0.000 0.788 122 P CB 0.033 31.796 31.700 0.105 0.000 0.822 123 L N -0.520 120.700 121.223 -0.005 0.000 2.027 123 L HA -0.027 4.316 4.340 0.004 0.000 0.206 123 L C 2.378 179.189 176.870 -0.098 0.000 1.074 123 L CA 1.694 56.514 54.840 -0.033 0.000 0.745 123 L CB -1.665 40.400 42.059 0.011 0.000 0.898 123 L HN -0.014 nan 8.230 nan 0.000 0.433 124 W N 0.671 121.721 121.300 -0.417 0.000 2.333 124 W HA -0.277 4.386 4.660 0.004 0.000 0.316 124 W C 2.222 178.576 176.519 -0.276 0.000 1.215 124 W CA 2.467 59.580 57.345 -0.387 0.000 1.278 124 W CB -0.440 28.667 29.460 -0.589 0.000 1.154 124 W HN 0.369 nan 8.180 nan 0.000 0.486 125 A N 1.700 124.516 122.820 -0.006 0.000 1.940 125 A HA -0.269 4.054 4.320 0.004 0.000 0.219 125 A C 2.035 179.488 177.584 -0.219 0.000 1.176 125 A CA 2.337 54.339 52.037 -0.059 0.000 0.631 125 A CB -1.000 18.037 19.000 0.063 0.000 0.814 125 A HN 0.577 nan 8.150 nan 0.000 0.446 126 R N -0.856 119.515 120.500 -0.216 0.000 2.189 126 R HA 0.047 4.389 4.340 0.004 0.000 0.218 126 R C 0.697 176.783 176.300 -0.356 0.000 1.074 126 R CA 1.419 57.383 56.100 -0.227 0.000 0.991 126 R CB -0.397 29.813 30.300 -0.150 0.000 0.883 126 R HN 0.403 nan 8.270 nan 0.000 0.457 127 N N 1.094 119.428 118.700 -0.609 0.000 2.270 127 N HA 0.080 4.823 4.740 0.004 0.000 0.198 127 N C -0.476 174.480 175.510 -0.923 0.000 1.117 127 N CA 0.024 52.529 53.050 -0.909 0.000 0.845 127 N CB 0.941 38.225 38.487 -2.004 0.000 0.980 127 N HN -0.021 nan 8.380 nan 0.000 0.486 128 V N 3.439 122.883 119.914 -0.784 0.000 2.585 128 V HA 0.060 4.183 4.120 0.004 0.000 0.296 128 V C -1.222 174.478 176.094 -0.657 0.000 1.035 128 V CA -0.492 61.382 62.300 -0.709 0.000 1.084 128 V CB 1.263 32.790 31.823 -0.494 0.000 0.953 128 V HN 0.141 nan 8.190 nan 0.000 0.483 129 P HA 0.146 nan 4.420 nan 0.000 0.266 129 P C 0.565 177.564 177.300 -0.501 0.000 1.381 129 P CA -0.012 62.747 63.100 -0.569 0.000 0.940 129 P CB 0.170 31.624 31.700 -0.410 0.000 1.435 130 Y N -0.631 119.440 120.300 -0.383 0.000 2.403 130 Y HA -0.033 4.519 4.550 0.004 0.000 0.291 130 Y C 1.236 177.012 175.900 -0.207 0.000 1.143 130 Y CA 0.456 58.394 58.100 -0.272 0.000 1.257 130 Y CB -0.836 37.448 38.460 -0.294 0.000 0.984 130 Y HN -0.108 nan 8.280 nan 0.000 0.550 131 F N -0.311 119.286 119.950 -0.589 0.000 2.377 131 F HA 0.598 5.127 4.527 0.004 0.000 0.328 131 F C 0.868 176.478 175.800 -0.316 0.000 1.094 131 F CA -1.534 55.958 58.000 -0.847 0.000 1.093 131 F CB 0.887 39.225 39.000 -1.104 0.000 1.214 131 F HN -0.101 nan 8.300 nan 0.000 0.518 132 G N 1.233 110.260 108.800 0.378 0.000 3.135 132 G HA2 0.452 4.414 3.960 0.004 0.000 0.278 132 G HA3 0.452 4.414 3.960 0.004 0.000 0.278 132 G C 0.446 175.622 174.900 0.460 0.000 1.302 132 G CA -0.666 44.726 45.100 0.487 0.000 0.880 132 G HN 0.334 nan 8.290 nan 0.000 0.574 133 I N 1.280 121.979 120.570 0.215 0.000 2.194 133 I HA -0.207 3.965 4.170 0.004 0.000 0.246 133 I C 3.184 179.255 176.117 -0.077 0.000 1.093 133 I CA 2.415 63.668 61.300 -0.078 0.000 1.355 133 I CB -0.408 37.370 38.000 -0.369 0.000 1.046 133 I HN 0.513 nan 8.210 nan 0.000 0.413 134 S N -0.197 115.490 115.700 -0.021 0.000 2.365 134 S HA -0.316 4.156 4.470 0.004 0.000 0.225 134 S C 1.998 176.423 174.600 -0.292 0.000 1.039 134 S CA 1.895 60.020 58.200 -0.124 0.000 1.033 134 S CB -1.173 61.928 63.200 -0.165 0.000 0.887 134 S HN 0.554 nan 8.310 nan 0.000 0.447 135 H N 0.146 119.125 119.070 -0.153 0.000 2.423 135 H HA 0.165 4.723 4.556 0.004 0.000 0.297 135 H C 2.306 177.651 175.328 0.029 0.000 1.075 135 H CA 1.103 57.023 56.048 -0.214 0.000 1.342 135 H CB -0.371 29.124 29.762 -0.445 0.000 1.395 135 H HN 0.317 nan 8.280 nan 0.000 0.530 136 V N 0.453 120.512 119.914 0.242 0.000 2.548 136 V HA -0.152 3.971 4.120 0.004 0.000 0.249 136 V C 1.828 177.876 176.094 -0.077 0.000 1.055 136 V CA 1.254 63.622 62.300 0.113 0.000 1.065 136 V CB -0.356 31.398 31.823 -0.114 0.000 0.681 136 V HN 0.370 nan 8.190 nan 0.000 0.462 137 L N 0.183 121.341 121.223 -0.108 0.000 2.027 137 L HA -0.029 4.314 4.340 0.004 0.000 0.206 137 L C 2.792 179.819 176.870 0.261 0.000 1.074 137 L CA 1.697 56.514 54.840 -0.037 0.000 0.745 137 L CB -0.872 40.999 42.059 -0.314 0.000 0.898 137 L HN 0.387 nan 8.230 nan 0.000 0.433 138 A N -0.102 122.811 122.820 0.156 0.000 1.897 138 A HA -0.048 4.274 4.320 0.004 0.000 0.215 138 A C 2.147 179.781 177.584 0.082 0.000 1.181 138 A CA 1.281 53.409 52.037 0.152 0.000 0.620 138 A CB -0.485 18.428 19.000 -0.146 0.000 0.821 138 A HN 0.368 nan 8.150 nan 0.000 0.443 139 L N -1.733 119.548 121.223 0.096 0.000 2.416 139 L HA 0.201 4.544 4.340 0.004 0.000 0.216 139 L C 2.399 179.367 176.870 0.164 0.000 1.098 139 L CA 0.600 55.547 54.840 0.178 0.000 0.840 139 L CB -0.127 42.105 42.059 0.290 0.000 0.981 139 L HN 0.451 nan 8.230 nan 0.000 0.462 140 G N -0.234 108.555 108.800 -0.018 0.000 2.808 140 G HA2 -0.052 3.910 3.960 0.004 0.000 0.210 140 G HA3 -0.052 3.910 3.960 0.004 0.000 0.210 140 G C 1.250 176.029 174.900 -0.201 0.000 1.177 140 G CA 0.048 44.895 45.100 -0.422 0.000 0.853 140 G HN 0.067 nan 8.290 nan 0.000 0.625 141 L N 1.819 122.980 121.223 -0.104 0.000 2.072 141 L HA 0.282 4.624 4.340 0.004 0.000 0.205 141 L C 2.672 179.653 176.870 0.185 0.000 1.079 141 L CA 2.361 57.219 54.840 0.030 0.000 0.752 141 L CB -0.945 41.150 42.059 0.061 0.000 0.906 141 L HN 0.194 nan 8.230 nan 0.000 0.436 142 G N 0.017 108.899 108.800 0.137 0.000 2.480 142 G HA2 -0.220 3.743 3.960 0.004 0.000 0.216 142 G HA3 -0.220 3.743 3.960 0.004 0.000 0.216 142 G C -0.626 174.228 174.900 -0.077 0.000 1.200 142 G CA 1.006 46.004 45.100 -0.170 0.000 0.782 142 G HN 0.393 nan 8.290 nan 0.000 0.554 143 P HA -0.064 nan 4.420 nan 0.000 0.221 143 P C 1.182 178.502 177.300 0.034 0.000 1.150 143 P CA 0.710 63.812 63.100 0.002 0.000 0.800 143 P CB -0.038 31.677 31.700 0.024 0.000 0.787 144 W N 0.311 121.551 121.300 -0.100 0.000 2.354 144 W HA -0.142 4.521 4.660 0.004 0.000 0.315 144 W C 1.955 178.415 176.519 -0.098 0.000 1.206 144 W CA 1.335 58.617 57.345 -0.105 0.000 1.290 144 W CB -0.855 28.529 29.460 -0.127 0.000 1.152 144 W HN -0.228 nan 8.180 nan 0.000 0.489 145 L N 0.596 122.011 121.223 0.320 0.000 2.012 145 L HA -0.292 4.051 4.340 0.004 0.000 0.210 145 L C 2.918 179.762 176.870 -0.044 0.000 1.073 145 L CA 1.961 56.906 54.840 0.174 0.000 0.748 145 L CB -1.336 40.884 42.059 0.268 0.000 0.891 145 L HN 0.137 nan 8.230 nan 0.000 0.431 146 S N -0.428 115.243 115.700 -0.048 0.000 2.399 146 S HA -0.200 4.273 4.470 0.004 0.000 0.231 146 S C 1.822 176.351 174.600 -0.120 0.000 1.022 146 S CA 1.306 59.469 58.200 -0.063 0.000 0.983 146 S CB -0.402 62.763 63.200 -0.059 0.000 0.803 146 S HN 0.325 nan 8.310 nan 0.000 0.480 147 I N 0.693 121.150 120.570 -0.188 0.000 3.265 147 I HA 0.224 4.397 4.170 0.004 0.000 0.282 147 I C 1.989 177.890 176.117 -0.360 0.000 1.207 147 I CA 0.592 61.754 61.300 -0.230 0.000 1.449 147 I CB 0.080 37.964 38.000 -0.193 0.000 1.121 147 I HN 0.085 nan 8.210 nan 0.000 0.442 148 E N -0.324 119.547 120.200 -0.549 0.000 2.166 148 E HA 0.070 4.422 4.350 0.004 0.000 0.192 148 E C 2.337 178.631 176.600 -0.510 0.000 0.967 148 E CA 0.725 56.711 56.400 -0.690 0.000 0.840 148 E CB -0.237 28.635 29.700 -1.381 0.000 0.795 148 E HN 0.228 nan 8.360 nan 0.000 0.470 149 V N 2.224 121.888 119.914 -0.416 0.000 2.332 149 V HA -0.194 3.929 4.120 0.004 0.000 0.248 149 V C -0.726 175.084 176.094 -0.474 0.000 1.055 149 V CA 2.022 64.130 62.300 -0.319 0.000 1.038 149 V CB -1.474 30.280 31.823 -0.115 0.000 0.651 149 V HN 0.155 nan 8.190 nan 0.000 0.450 150 P HA -0.097 nan 4.420 nan 0.000 0.215 150 P C 0.835 177.834 177.300 -0.502 0.000 1.153 150 P CA 1.780 64.275 63.100 -1.009 0.000 0.853 150 P CB -0.147 31.100 31.700 -0.755 0.000 0.788 154 E N 1.178 121.376 120.200 -0.004 0.000 2.153 154 E HA -0.217 4.136 4.350 0.004 0.000 0.194 154 E C 1.674 178.259 176.600 -0.025 0.000 0.988 154 E CA 1.556 57.971 56.400 0.024 0.000 0.811 154 E CB 0.009 29.725 29.700 0.027 0.000 0.746 154 E HN 0.724 nan 8.360 nan 0.000 0.466 155 E N -0.530 119.639 120.200 -0.051 0.000 2.482 155 E HA 0.036 4.388 4.350 0.004 0.000 0.196 155 E C 1.014 177.424 176.600 -0.317 0.000 1.047 155 E CA 0.455 56.764 56.400 -0.152 0.000 0.869 155 E CB 0.139 29.788 29.700 -0.085 0.000 0.836 155 E HN 0.374 nan 8.360 nan 0.000 0.520 156 G N 0.110 108.805 108.800 -0.176 0.000 2.157 156 G HA2 -0.317 3.646 3.960 0.004 0.000 0.239 156 G HA3 -0.317 3.646 3.960 0.004 0.000 0.239 156 G C 0.458 175.284 174.900 -0.124 0.000 0.982 156 G CA 0.280 45.291 45.100 -0.148 0.000 0.650 156 G HN 0.269 nan 8.290 nan 0.000 0.527 157 Y N -0.041 120.266 120.300 0.012 0.000 2.286 157 Y HA 0.390 4.943 4.550 0.004 0.000 0.293 157 Y C 1.984 177.918 175.900 0.056 0.000 1.124 157 Y CA 0.791 58.906 58.100 0.025 0.000 1.178 157 Y CB 0.140 38.603 38.460 0.005 0.000 1.010 157 Y HN 0.287 nan 8.280 nan 0.000 0.536 158 L N 0.999 122.345 121.223 0.204 0.000 2.322 158 L HA 0.323 4.665 4.340 0.004 0.000 0.279 158 L C -0.209 176.812 176.870 0.251 0.000 1.036 158 L CA -0.748 54.215 54.840 0.205 0.000 0.807 158 L CB 1.481 43.588 42.059 0.079 0.000 1.226 158 L HN -0.128 nan 8.230 nan 0.000 0.433 159 K N 3.133 123.693 120.400 0.266 0.000 2.172 159 K HA 0.423 4.746 4.320 0.004 0.000 0.276 159 K C -2.220 174.554 176.600 0.290 0.000 1.013 159 K CA -1.599 54.828 56.287 0.234 0.000 0.913 159 K CB 1.080 33.664 32.500 0.140 0.000 1.055 159 K HN 0.279 nan 8.250 nan 0.000 0.461 160 P HA 0.000 nan 4.420 nan 0.000 0.216 160 P CA 0.000 63.001 63.100 -0.164 0.000 0.800 160 P CB 0.000 31.592 31.700 -0.180 0.000 0.726