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 2c4o_1_C DATA FIRST_RESID -2 DATA SEQUENCE RGSMALKRIH KELNDLARDP PAQCSAGPVG DDMFHWQATI MGPNDSPYQG DATA SEQUENCE GVFFLTIHFP TDYPFKPPKV AFTTRIYHPN INSNGSICLD ILRSQWSPAL DATA SEQUENCE TISKVLLSIC SLLCDPNPDD PLVPEIARIY KTDREKYNRI AREWTQKYAM 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 R HA 0.000 nan 4.340 nan 0.000 0.208 -2 R C 0.000 176.320 176.300 0.033 0.000 0.893 -2 R CA 0.000 55.852 56.100 -0.414 0.000 0.921 -2 R CB 0.000 29.981 30.300 -0.531 0.000 0.687 -1 G N 0.139 109.038 108.800 0.164 0.000 2.345 -1 G HA2 0.091 4.051 3.960 -0.001 0.000 0.285 -1 G HA3 0.091 4.051 3.960 -0.001 0.000 0.285 -1 G C -0.329 174.665 174.900 0.156 0.000 1.297 -1 G CA -0.107 45.071 45.100 0.129 0.000 0.875 -1 G HN 0.400 nan 8.290 nan 0.000 0.506 0 S N -0.615 115.153 115.700 0.114 0.000 2.468 0 S HA 0.091 4.561 4.470 -0.001 0.000 0.226 0 S C 2.228 176.872 174.600 0.073 0.000 1.051 0 S CA 1.199 59.457 58.200 0.097 0.000 0.943 0 S CB 0.007 63.254 63.200 0.078 0.000 0.810 0 S HN 0.503 nan 8.310 nan 0.000 0.509 1 M N 1.817 121.460 119.600 0.071 0.000 2.156 1 M HA -0.000 4.479 4.480 -0.001 0.000 0.264 1 M C 2.133 178.436 176.300 0.005 0.000 1.067 1 M CA 1.444 56.766 55.300 0.036 0.000 1.131 1 M CB -0.259 32.372 32.600 0.051 0.000 1.368 1 M HN 0.393 nan 8.290 nan 0.000 0.416 2 A N 0.051 122.911 122.820 0.067 0.000 1.897 2 A HA -0.120 4.200 4.320 -0.001 0.000 0.215 2 A C 1.928 179.452 177.584 -0.100 0.000 1.181 2 A CA 1.125 53.209 52.037 0.079 0.000 0.620 2 A CB -0.911 18.249 19.000 0.265 0.000 0.821 2 A HN 0.521 nan 8.150 nan 0.000 0.443 3 L N -0.549 120.632 121.223 -0.069 0.000 2.079 3 L HA -0.139 4.201 4.340 -0.001 0.000 0.210 3 L C 2.135 178.665 176.870 -0.567 0.000 1.081 3 L CA 2.213 56.895 54.840 -0.264 0.000 0.752 3 L CB -0.381 41.708 42.059 0.050 0.000 0.896 3 L HN 0.181 nan 8.230 nan 0.000 0.433 4 K N -0.674 119.510 120.400 -0.360 0.000 2.103 4 K HA -0.120 4.199 4.320 -0.001 0.000 0.204 4 K C 2.232 178.582 176.600 -0.418 0.000 1.052 4 K CA 1.036 57.068 56.287 -0.424 0.000 0.945 4 K CB -0.249 32.225 32.500 -0.044 0.000 0.722 4 K HN 0.148 nan 8.250 nan 0.000 0.443 5 R N 0.837 121.187 120.500 -0.249 0.000 2.092 5 R HA 0.068 4.408 4.340 -0.001 0.000 0.231 5 R C 1.791 178.003 176.300 -0.147 0.000 1.119 5 R CA 1.281 57.304 56.100 -0.129 0.000 0.970 5 R CB -0.557 29.711 30.300 -0.054 0.000 0.864 5 R HN 0.203 nan 8.270 nan 0.000 0.440 6 I N 0.438 120.794 120.570 -0.356 0.000 2.072 6 I HA -0.264 3.906 4.170 -0.001 0.000 0.235 6 I C 1.765 177.770 176.117 -0.186 0.000 1.058 6 I CA 1.868 62.857 61.300 -0.519 0.000 1.320 6 I CB -0.699 36.753 38.000 -0.913 0.000 1.047 6 I HN 0.404 nan 8.210 nan 0.000 0.397 7 H N 0.367 119.412 119.070 -0.042 0.000 2.562 7 H HA 0.044 4.600 4.556 -0.001 0.000 0.272 7 H C 1.586 176.938 175.328 0.041 0.000 1.019 7 H CA 0.328 56.401 56.048 0.042 0.000 1.160 7 H CB -0.420 29.341 29.762 -0.002 0.000 1.334 7 H HN 0.166 nan 8.280 nan 0.000 0.611 8 K N 1.331 121.805 120.400 0.124 0.000 2.168 8 K HA -0.010 4.310 4.320 -0.001 0.000 0.201 8 K C 1.434 178.105 176.600 0.119 0.000 1.049 8 K CA 0.904 57.268 56.287 0.129 0.000 0.974 8 K CB 0.323 32.850 32.500 0.044 0.000 0.792 8 K HN 0.505 nan 8.250 nan 0.000 0.463 9 E N 0.988 121.265 120.200 0.129 0.000 2.158 9 E HA -0.072 4.277 4.350 -0.001 0.000 0.191 9 E C 2.011 178.756 176.600 0.242 0.000 0.982 9 E CA 0.318 56.823 56.400 0.175 0.000 0.823 9 E CB 0.062 29.880 29.700 0.197 0.000 0.766 9 E HN 0.167 nan 8.360 nan 0.000 0.468 10 L N 1.650 123.061 121.223 0.314 0.000 2.046 10 L HA -0.218 4.122 4.340 -0.001 0.000 0.208 10 L C 2.354 179.285 176.870 0.102 0.000 1.077 10 L CA 1.621 56.603 54.840 0.237 0.000 0.747 10 L CB -0.256 41.898 42.059 0.158 0.000 0.896 10 L HN 0.151 nan 8.230 nan 0.000 0.432 11 N N -0.060 118.703 118.700 0.105 0.000 2.069 11 N HA -0.268 4.471 4.740 -0.001 0.000 0.191 11 N C 1.441 176.983 175.510 0.054 0.000 1.031 11 N CA 2.266 55.354 53.050 0.062 0.000 0.852 11 N CB -0.217 38.313 38.487 0.071 0.000 1.018 11 N HN 0.340 nan 8.380 nan 0.000 0.423 12 D N -0.110 120.334 120.400 0.073 0.000 2.149 12 D HA -0.100 4.540 4.640 -0.001 0.000 0.201 12 D C 1.847 178.183 176.300 0.060 0.000 0.972 12 D CA 0.354 54.390 54.000 0.061 0.000 0.835 12 D CB -0.225 40.615 40.800 0.067 0.000 0.966 12 D HN 0.248 nan 8.370 nan 0.000 0.476 13 L N 1.231 122.504 121.223 0.083 0.000 2.093 13 L HA -0.052 4.287 4.340 -0.001 0.000 0.208 13 L C 2.160 179.050 176.870 0.032 0.000 1.085 13 L CA 1.297 56.182 54.840 0.075 0.000 0.755 13 L CB -0.983 41.149 42.059 0.121 0.000 0.904 13 L HN -0.110 nan 8.230 nan 0.000 0.435 14 A N -0.417 122.413 122.820 0.017 0.000 1.930 14 A HA -0.134 4.186 4.320 -0.001 0.000 0.215 14 A C 2.213 179.797 177.584 -0.001 0.000 1.176 14 A CA 0.755 52.787 52.037 -0.008 0.000 0.632 14 A CB -0.353 18.633 19.000 -0.025 0.000 0.819 14 A HN 0.421 nan 8.150 nan 0.000 0.445 15 R N -0.845 119.660 120.500 0.009 0.000 2.307 15 R HA -0.008 4.332 4.340 -0.001 0.000 0.199 15 R C -0.320 175.987 176.300 0.010 0.000 1.000 15 R CA 1.095 57.200 56.100 0.008 0.000 1.023 15 R CB -0.050 30.257 30.300 0.012 0.000 0.908 15 R HN 0.495 nan 8.270 nan 0.000 0.473 16 D N 0.128 120.536 120.400 0.015 0.000 2.968 16 D HA 0.090 4.729 4.640 -0.001 0.000 0.301 16 D C -2.516 173.793 176.300 0.016 0.000 1.226 16 D CA -1.742 52.267 54.000 0.015 0.000 0.746 16 D CB 0.742 41.554 40.800 0.020 0.000 1.278 16 D HN -0.126 nan 8.370 nan 0.000 0.544 17 P HA 0.100 nan 4.420 nan 0.000 0.257 17 P C -2.342 174.964 177.300 0.009 0.000 1.359 17 P CA -0.817 62.286 63.100 0.006 0.000 1.239 17 P CB -0.286 31.412 31.700 -0.003 0.000 1.549 18 P HA 0.192 nan 4.420 nan 0.000 0.270 18 P C -0.626 176.681 177.300 0.011 0.000 1.242 18 P CA 0.208 63.318 63.100 0.017 0.000 0.768 18 P CB 0.661 32.375 31.700 0.024 0.000 0.820 19 A N 3.610 126.435 122.820 0.009 0.000 2.393 19 A HA 0.626 4.946 4.320 -0.001 0.000 0.306 19 A C 0.073 177.660 177.584 0.005 0.000 1.050 19 A CA -0.208 51.831 52.037 0.003 0.000 0.724 19 A CB 1.754 20.752 19.000 -0.003 0.000 1.248 19 A HN 0.372 nan 8.150 nan 0.000 0.424 20 Q N -0.287 119.513 119.800 -0.001 0.000 3.159 20 Q HA -0.019 4.321 4.340 -0.001 0.000 0.175 20 Q C -1.251 174.743 176.000 -0.009 0.000 0.794 20 Q CA 0.214 56.018 55.803 0.001 0.000 0.774 20 Q CB -1.037 27.712 28.738 0.018 0.000 0.900 20 Q HN 0.835 nan 8.270 nan 0.000 0.653 21 C N 0.248 119.539 119.300 -0.016 0.000 2.482 21 C HA 0.864 5.324 4.460 -0.001 0.000 0.317 21 C C 0.308 175.275 174.990 -0.037 0.000 1.197 21 C CA -0.724 58.277 59.018 -0.028 0.000 1.432 21 C CB 1.954 29.689 27.740 -0.009 0.000 2.062 21 C HN 0.285 nan 8.230 nan 0.000 0.471 22 S N 1.477 117.139 115.700 -0.065 0.000 2.536 22 S HA 0.929 5.399 4.470 -0.001 0.000 0.298 22 S C -0.896 173.672 174.600 -0.055 0.000 1.083 22 S CA -0.185 57.975 58.200 -0.067 0.000 0.995 22 S CB 1.395 64.540 63.200 -0.091 0.000 1.058 22 S HN 1.308 nan 8.310 nan 0.000 0.488 23 A N 2.127 124.915 122.820 -0.055 0.000 2.512 23 A HA 0.813 5.133 4.320 -0.001 0.000 0.294 23 A C -0.242 177.189 177.584 -0.253 0.000 1.054 23 A CA -0.103 51.924 52.037 -0.017 0.000 0.756 23 A CB 0.881 19.980 19.000 0.165 0.000 1.293 23 A HN 1.497 nan 8.150 nan 0.000 0.395 24 G N 1.652 110.174 108.800 -0.462 0.000 2.489 24 G HA2 0.706 4.665 3.960 -0.001 0.000 0.291 24 G HA3 0.706 4.665 3.960 -0.001 0.000 0.291 24 G C -3.516 170.755 174.900 -1.047 0.000 1.487 24 G CA -0.756 43.696 45.100 -1.081 0.000 0.795 24 G HN 0.559 nan 8.290 nan 0.000 0.513 25 P HA 0.104 nan 4.420 nan 0.000 0.265 25 P C 1.095 178.215 177.300 -0.299 0.000 1.193 25 P CA 0.001 62.741 63.100 -0.599 0.000 0.765 25 P CB 1.494 32.980 31.700 -0.356 0.000 0.823 26 V N 2.167 121.949 119.914 -0.220 0.000 3.241 26 V HA -0.017 4.102 4.120 -0.001 0.000 0.269 26 V C 1.707 177.752 176.094 -0.082 0.000 1.151 26 V CA 2.383 64.567 62.300 -0.193 0.000 1.158 26 V CB -0.979 30.628 31.823 -0.360 0.000 0.764 26 V HN 0.962 nan 8.190 nan 0.000 0.508 27 G N -0.607 108.165 108.800 -0.046 0.000 3.307 27 G HA2 -0.002 3.957 3.960 -0.001 0.000 0.147 27 G HA3 -0.002 3.957 3.960 -0.001 0.000 0.147 27 G C 0.361 175.263 174.900 0.003 0.000 1.183 27 G CA 0.566 45.661 45.100 -0.007 0.000 1.485 27 G HN 0.248 nan 8.290 nan 0.000 0.726 28 D N 0.542 120.969 120.400 0.045 0.000 2.441 28 D HA 0.090 4.730 4.640 -0.001 0.000 0.210 28 D C -0.771 175.588 176.300 0.100 0.000 1.102 28 D CA -0.035 53.997 54.000 0.053 0.000 0.840 28 D CB 0.639 41.471 40.800 0.052 0.000 0.990 28 D HN 0.124 nan 8.370 nan 0.000 0.505 29 D N 1.148 121.635 120.400 0.144 0.000 2.280 29 D HA 0.077 4.717 4.640 -0.001 0.000 0.243 29 D C 0.869 177.321 176.300 0.252 0.000 1.129 29 D CA -0.403 53.737 54.000 0.233 0.000 0.848 29 D CB 1.461 42.441 40.800 0.300 0.000 1.107 29 D HN -0.120 nan 8.370 nan 0.000 0.471 30 M N 3.413 123.154 119.600 0.234 0.000 2.506 30 M HA 0.176 4.656 4.480 -0.001 0.000 0.260 30 M C 0.590 176.850 176.300 -0.067 0.000 1.104 30 M CA 0.698 56.070 55.300 0.120 0.000 1.112 30 M CB -0.124 32.443 32.600 -0.054 0.000 1.401 30 M HN 0.378 nan 8.290 nan 0.000 0.473 31 F N -1.967 118.059 119.950 0.127 0.000 2.797 31 F HA 0.129 4.655 4.527 -0.001 0.000 0.302 31 F C 0.466 176.463 175.800 0.328 0.000 1.130 31 F CA 0.066 58.125 58.000 0.099 0.000 1.387 31 F CB -0.268 38.791 39.000 0.098 0.000 1.107 31 F HN 0.037 nan 8.300 nan 0.000 0.577 32 H N -0.606 118.714 119.070 0.417 0.000 2.762 32 H HA 0.287 4.842 4.556 -0.001 0.000 0.310 32 H C -1.192 174.417 175.328 0.467 0.000 1.004 32 H CA -1.458 54.828 56.048 0.397 0.000 1.267 32 H CB 0.135 30.101 29.762 0.341 0.000 1.437 32 H HN -0.106 nan 8.280 nan 0.000 0.498 33 W N 2.572 123.867 121.300 -0.009 0.000 2.703 33 W HA 0.574 5.234 4.660 -0.001 0.000 0.359 33 W C -0.358 176.028 176.519 -0.221 0.000 1.168 33 W CA -0.666 56.610 57.345 -0.115 0.000 1.177 33 W CB 1.086 30.586 29.460 0.066 0.000 1.434 33 W HN 0.547 nan 8.180 nan 0.000 0.618 34 Q N 0.861 120.692 119.800 0.052 0.000 2.345 34 Q HA 0.708 5.048 4.340 -0.001 0.000 0.275 34 Q C -1.588 174.426 176.000 0.024 0.000 1.063 34 Q CA -0.626 55.180 55.803 0.005 0.000 0.819 34 Q CB 2.371 31.092 28.738 -0.029 0.000 1.356 34 Q HN 0.545 nan 8.270 nan 0.000 0.418 35 A N 1.384 124.211 122.820 0.012 0.000 2.475 35 A HA 0.816 5.135 4.320 -0.001 0.000 0.301 35 A C -1.018 176.478 177.584 -0.146 0.000 1.059 35 A CA -0.435 51.573 52.037 -0.048 0.000 0.710 35 A CB 1.983 20.957 19.000 -0.044 0.000 1.288 35 A HN 0.685 nan 8.150 nan 0.000 0.408 36 T N -0.811 113.604 114.554 -0.232 0.000 2.824 36 T HA 0.691 5.041 4.350 -0.001 0.000 0.282 36 T C -0.953 173.611 174.700 -0.225 0.000 0.993 36 T CA -0.364 61.472 62.100 -0.441 0.000 0.967 36 T CB 0.663 69.156 68.868 -0.625 0.000 0.960 36 T HN 0.371 nan 8.240 nan 0.000 0.441 37 I N 3.679 124.171 120.570 -0.129 0.000 2.439 37 I HA 0.355 4.525 4.170 -0.001 0.000 0.283 37 I C 0.023 176.230 176.117 0.150 0.000 1.023 37 I CA -0.790 60.524 61.300 0.024 0.000 1.100 37 I CB 1.955 39.994 38.000 0.066 0.000 1.238 37 I HN 0.609 nan 8.210 nan 0.000 0.445 38 M N 4.681 124.333 119.600 0.087 0.000 2.156 38 M HA 0.274 4.754 4.480 -0.001 0.000 0.345 38 M C 0.844 177.270 176.300 0.209 0.000 1.398 38 M CA -0.127 55.247 55.300 0.123 0.000 1.148 38 M CB 0.465 33.097 32.600 0.054 0.000 1.663 38 M HN 0.789 nan 8.290 nan 0.000 0.464 39 G N 6.847 115.869 108.800 0.369 0.000 2.349 39 G HA2 0.058 4.018 3.960 -0.001 0.000 0.232 39 G HA3 0.058 4.018 3.960 -0.001 0.000 0.232 39 G C -2.550 172.495 174.900 0.242 0.000 1.240 39 G CA -0.732 44.597 45.100 0.383 0.000 0.870 39 G HN 0.412 nan 8.290 nan 0.000 0.528 40 P HA -0.046 nan 4.420 nan 0.000 0.269 40 P C 0.554 177.942 177.300 0.147 0.000 1.205 40 P CA -0.013 63.179 63.100 0.154 0.000 0.780 40 P CB 0.533 32.327 31.700 0.157 0.000 0.858 41 N N 0.842 119.606 118.700 0.106 0.000 2.084 41 N HA -0.149 4.590 4.740 -0.001 0.000 0.190 41 N C 0.946 176.506 175.510 0.083 0.000 1.030 41 N CA 1.331 54.433 53.050 0.086 0.000 0.849 41 N CB -0.486 38.039 38.487 0.064 0.000 1.012 41 N HN 0.458 nan 8.380 nan 0.000 0.423 42 D N -0.190 120.261 120.400 0.085 0.000 2.427 42 D HA 0.111 4.750 4.640 -0.001 0.000 0.224 42 D C -0.621 175.735 176.300 0.093 0.000 1.157 42 D CA -0.327 53.718 54.000 0.075 0.000 0.828 42 D CB -0.116 40.722 40.800 0.062 0.000 0.974 42 D HN 0.247 nan 8.370 nan 0.000 0.498 43 S N -1.072 114.704 115.700 0.126 0.000 2.664 43 S HA 0.535 5.005 4.470 -0.001 0.000 0.304 43 S C -1.863 172.786 174.600 0.082 0.000 1.099 43 S CA -1.055 57.238 58.200 0.155 0.000 1.003 43 S CB 2.139 65.507 63.200 0.281 0.000 1.092 43 S HN -0.137 nan 8.310 nan 0.000 0.525 44 P HA -0.061 nan 4.420 nan 0.000 0.231 44 P C 0.054 177.175 177.300 -0.299 0.000 1.158 44 P CA 0.984 63.937 63.100 -0.245 0.000 0.763 44 P CB -0.322 31.126 31.700 -0.420 0.000 0.805 45 Y N 0.524 120.916 120.300 0.153 0.000 2.493 45 Y HA 0.112 4.662 4.550 -0.001 0.000 0.275 45 Y C 1.460 177.503 175.900 0.238 0.000 1.183 45 Y CA -0.768 57.483 58.100 0.252 0.000 1.258 45 Y CB -0.865 37.755 38.460 0.266 0.000 1.108 45 Y HN 0.117 nan 8.280 nan 0.000 0.521 46 Q N 0.248 120.184 119.800 0.226 0.000 2.310 46 Q HA 0.101 4.441 4.340 -0.001 0.000 0.315 46 Q C 1.289 177.372 176.000 0.139 0.000 1.081 46 Q CA 0.879 56.779 55.803 0.161 0.000 0.981 46 Q CB 0.344 29.138 28.738 0.094 0.000 1.184 46 Q HN 0.592 nan 8.270 nan 0.000 0.389 47 G N 1.763 110.631 108.800 0.114 0.000 2.189 47 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.267 47 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.267 47 G C 0.361 175.294 174.900 0.055 0.000 0.975 47 G CA 0.027 45.171 45.100 0.072 0.000 0.644 47 G HN 1.108 nan 8.290 nan 0.000 0.537 48 G N -1.163 107.692 108.800 0.092 0.000 2.412 48 G HA2 0.662 4.622 3.960 -0.001 0.000 0.318 48 G HA3 0.662 4.622 3.960 -0.001 0.000 0.318 48 G C -0.604 174.189 174.900 -0.179 0.000 1.146 48 G CA -0.019 45.038 45.100 -0.071 0.000 0.882 48 G HN 0.909 nan 8.290 nan 0.000 0.501 49 V N 1.356 121.047 119.914 -0.371 0.000 2.448 49 V HA 0.511 4.631 4.120 -0.001 0.000 0.295 49 V C -1.031 174.810 176.094 -0.423 0.000 1.025 49 V CA -0.557 61.585 62.300 -0.264 0.000 0.859 49 V CB 1.062 32.818 31.823 -0.113 0.000 0.988 49 V HN 0.561 nan 8.190 nan 0.000 0.431 50 F N 4.259 124.241 119.950 0.054 0.000 2.482 50 F HA 0.689 5.216 4.527 -0.000 0.000 0.331 50 F C -0.294 175.501 175.800 -0.009 0.000 1.115 50 F CA -0.622 57.501 58.000 0.206 0.000 0.955 50 F CB 1.503 40.738 39.000 0.390 0.000 1.136 50 F HN 0.276 nan 8.300 nan 0.000 0.452 51 F N 3.203 123.297 119.950 0.240 0.000 2.425 51 F HA 0.712 5.239 4.527 -0.000 0.000 0.331 51 F C -0.532 175.267 175.800 -0.002 0.000 1.085 51 F CA -0.858 57.194 58.000 0.087 0.000 1.028 51 F CB 1.296 40.336 39.000 0.067 0.000 1.177 51 F HN 0.095 nan 8.300 nan 0.000 0.487 52 L N 1.079 122.331 121.223 0.048 0.000 2.409 52 L HA 0.586 4.926 4.340 -0.001 0.000 0.262 52 L C -0.330 176.526 176.870 -0.024 0.000 0.992 52 L CA -0.514 54.260 54.840 -0.109 0.000 0.817 52 L CB 2.349 44.196 42.059 -0.355 0.000 1.350 52 L HN 0.462 nan 8.230 nan 0.000 0.411 53 T N 2.888 117.420 114.554 -0.037 0.000 2.794 53 T HA 0.749 5.098 4.350 -0.001 0.000 0.280 53 T C -0.289 174.305 174.700 -0.177 0.000 0.987 53 T CA -0.159 61.912 62.100 -0.047 0.000 0.993 53 T CB 0.643 69.528 68.868 0.028 0.000 0.939 53 T HN 0.272 nan 8.240 nan 0.000 0.449 54 I N 3.478 123.926 120.570 -0.203 0.000 2.509 54 I HA 0.403 4.572 4.170 -0.001 0.000 0.293 54 I C -0.498 175.440 176.117 -0.299 0.000 1.020 54 I CA -0.963 60.194 61.300 -0.238 0.000 1.088 54 I CB 1.557 39.511 38.000 -0.078 0.000 1.267 54 I HN 0.524 nan 8.210 nan 0.000 0.430 55 H N 6.009 125.061 119.070 -0.029 0.000 3.078 55 H HA 0.339 4.894 4.556 -0.001 0.000 0.319 55 H C -1.099 174.168 175.328 -0.102 0.000 0.995 55 H CA -0.626 55.452 56.048 0.050 0.000 1.417 55 H CB 1.205 30.974 29.762 0.011 0.000 1.598 55 H HN 0.293 nan 8.280 nan 0.000 0.515 56 F N 4.880 124.761 119.950 -0.115 0.000 2.456 56 F HA 0.198 4.724 4.527 -0.001 0.000 0.358 56 F C -1.545 174.274 175.800 0.032 0.000 1.095 56 F CA -2.030 55.804 58.000 -0.276 0.000 1.216 56 F CB 0.509 39.154 39.000 -0.592 0.000 1.125 56 F HN 0.292 nan 8.300 nan 0.000 0.549 57 P HA 0.026 nan 4.420 nan 0.000 0.271 57 P C 0.368 177.824 177.300 0.260 0.000 1.218 57 P CA -0.135 63.055 63.100 0.151 0.000 0.780 57 P CB 0.738 32.485 31.700 0.078 0.000 0.901 58 T N 0.408 115.045 114.554 0.138 0.000 3.118 58 T HA -0.104 4.246 4.350 -0.001 0.000 0.269 58 T C 0.803 175.609 174.700 0.178 0.000 1.166 58 T CA 1.475 63.632 62.100 0.095 0.000 1.073 58 T CB -0.682 68.154 68.868 -0.052 0.000 0.884 58 T HN 0.631 nan 8.240 nan 0.000 0.550 59 D N -1.058 119.470 120.400 0.214 0.000 2.599 59 D HA -0.004 4.636 4.640 -0.001 0.000 0.249 59 D C 0.040 176.499 176.300 0.264 0.000 1.313 59 D CA -0.647 53.491 54.000 0.229 0.000 0.815 59 D CB -0.535 40.382 40.800 0.196 0.000 1.077 59 D HN 0.254 nan 8.370 nan 0.000 0.492 60 Y N 3.098 123.476 120.300 0.130 0.000 2.652 60 Y HA 0.109 4.659 4.550 -0.001 0.000 0.344 60 Y C -1.363 174.513 175.900 -0.041 0.000 1.254 60 Y CA -0.834 57.309 58.100 0.071 0.000 1.480 60 Y CB 0.881 39.420 38.460 0.131 0.000 1.345 60 Y HN -0.104 nan 8.280 nan 0.000 0.617 61 P HA 0.006 nan 4.420 nan 0.000 0.261 61 P C 0.503 177.630 177.300 -0.288 0.000 1.352 61 P CA 0.519 62.935 63.100 -1.139 0.000 0.891 61 P CB -0.113 30.936 31.700 -1.086 0.000 1.383 62 F N 0.588 120.547 119.950 0.015 0.000 2.699 62 F HA 0.096 4.623 4.527 -0.001 0.000 0.298 62 F C 1.312 177.204 175.800 0.153 0.000 1.154 62 F CA 0.767 58.838 58.000 0.118 0.000 1.457 62 F CB -0.204 38.835 39.000 0.065 0.000 1.106 62 F HN -0.169 nan 8.300 nan 0.000 0.585 63 K N 0.756 121.278 120.400 0.203 0.000 2.427 63 K HA 0.304 4.624 4.320 -0.001 0.000 0.252 63 K C -2.771 173.597 176.600 -0.386 0.000 0.931 63 K CA -1.953 54.324 56.287 -0.016 0.000 0.793 63 K CB 2.703 35.229 32.500 0.043 0.000 1.211 63 K HN -0.276 nan 8.250 nan 0.000 0.426 64 P HA 0.131 nan 4.420 nan 0.000 0.271 64 P C -2.592 174.302 177.300 -0.676 0.000 1.218 64 P CA -1.207 61.110 63.100 -1.306 0.000 0.780 64 P CB 0.143 31.236 31.700 -1.012 0.000 0.901 65 P HA 0.128 nan 4.420 nan 0.000 0.274 65 P C -0.592 176.448 177.300 -0.433 0.000 1.231 65 P CA -0.195 62.487 63.100 -0.697 0.000 0.790 65 P CB 0.520 31.513 31.700 -1.179 0.000 0.951 66 K N 1.872 122.102 120.400 -0.283 0.000 2.250 66 K HA 0.356 4.675 4.320 -0.001 0.000 0.280 66 K C -0.332 176.185 176.600 -0.138 0.000 1.098 66 K CA -0.678 55.530 56.287 -0.131 0.000 0.916 66 K CB 0.199 32.709 32.500 0.016 0.000 1.209 66 K HN 0.213 nan 8.250 nan 0.000 0.461 67 V N 1.680 121.503 119.914 -0.151 0.000 2.459 67 V HA 0.736 4.855 4.120 -0.001 0.000 0.295 67 V C -0.100 175.944 176.094 -0.083 0.000 1.029 67 V CA -0.917 61.293 62.300 -0.151 0.000 0.874 67 V CB 1.493 33.206 31.823 -0.184 0.000 0.985 67 V HN 0.832 nan 8.190 nan 0.000 0.438 68 A N 3.803 126.578 122.820 -0.075 0.000 2.515 68 A HA 0.837 5.157 4.320 -0.001 0.000 0.298 68 A C -1.266 176.312 177.584 -0.010 0.000 1.059 68 A CA -0.501 51.540 52.037 0.006 0.000 0.698 68 A CB 1.175 20.212 19.000 0.062 0.000 1.289 68 A HN 0.558 nan 8.150 nan 0.000 0.404 69 F N 1.072 121.041 119.950 0.031 0.000 2.427 69 F HA 0.371 4.897 4.527 -0.001 0.000 0.352 69 F C 1.584 177.444 175.800 0.100 0.000 1.100 69 F CA 0.909 58.949 58.000 0.067 0.000 1.191 69 F CB 1.854 40.878 39.000 0.040 0.000 1.128 69 F HN 0.620 nan 8.300 nan 0.000 0.533 70 T N 0.699 115.448 114.554 0.325 0.000 3.015 70 T HA 0.034 4.383 4.350 -0.001 0.000 0.250 70 T C 0.564 175.429 174.700 0.274 0.000 1.057 70 T CA 0.448 62.694 62.100 0.242 0.000 1.066 70 T CB 0.092 69.071 68.868 0.184 0.000 0.959 70 T HN 0.436 nan 8.240 nan 0.000 0.488 71 T N 2.786 117.603 114.554 0.438 0.000 2.806 71 T HA 0.373 4.722 4.350 -0.001 0.000 0.290 71 T C 0.078 175.020 174.700 0.402 0.000 0.966 71 T CA -0.551 61.811 62.100 0.436 0.000 1.060 71 T CB 1.557 70.785 68.868 0.599 0.000 0.927 71 T HN 0.119 nan 8.240 nan 0.000 0.485 72 R N 2.588 123.232 120.500 0.239 0.000 2.590 72 R HA 0.553 4.893 4.340 -0.001 0.000 0.274 72 R C -0.557 175.993 176.300 0.417 0.000 1.061 72 R CA -0.025 56.160 56.100 0.141 0.000 1.081 72 R CB 0.291 30.374 30.300 -0.362 0.000 0.984 72 R HN 0.661 nan 8.270 nan 0.000 0.448 73 I N 2.569 123.352 120.570 0.355 0.000 2.918 73 I HA 0.167 4.337 4.170 -0.001 0.000 0.301 73 I C -1.795 174.416 176.117 0.157 0.000 1.312 73 I CA -1.004 60.513 61.300 0.360 0.000 1.007 73 I CB 1.818 39.691 38.000 -0.212 0.000 1.281 73 I HN 0.679 nan 8.210 nan 0.000 0.440 74 Y N 6.131 126.415 120.300 -0.027 0.000 2.676 74 Y HA 0.478 5.027 4.550 -0.001 0.000 0.338 74 Y C -1.036 174.825 175.900 -0.065 0.000 1.057 74 Y CA 0.129 57.934 58.100 -0.491 0.000 1.314 74 Y CB -0.070 37.827 38.460 -0.939 0.000 1.164 74 Y HN 0.549 nan 8.280 nan 0.000 0.509 75 H N 6.344 125.235 119.070 -0.299 0.000 2.894 75 H HA 0.359 4.914 4.556 -0.001 0.000 0.367 75 H C -2.207 172.978 175.328 -0.237 0.000 1.144 75 H CA -2.150 53.813 56.048 -0.141 0.000 1.180 75 H CB 2.661 32.275 29.762 -0.246 0.000 1.758 75 H HN 0.262 nan 8.280 nan 0.000 0.541 76 P HA -0.034 nan 4.420 nan 0.000 0.229 76 P C -0.170 176.999 177.300 -0.219 0.000 1.160 76 P CA 0.806 63.686 63.100 -0.366 0.000 0.777 76 P CB 0.653 32.084 31.700 -0.448 0.000 0.814 77 N N 0.062 118.717 118.700 -0.075 0.000 2.275 77 N HA 0.255 4.995 4.740 -0.001 0.000 0.236 77 N C 0.005 175.578 175.510 0.105 0.000 1.154 77 N CA 0.058 53.151 53.050 0.073 0.000 0.866 77 N CB 0.978 39.539 38.487 0.124 0.000 1.093 77 N HN 0.282 nan 8.380 nan 0.000 0.515 78 I N 1.212 121.809 120.570 0.045 0.000 2.560 78 I HA 0.100 4.269 4.170 -0.001 0.000 0.283 78 I C 0.081 176.157 176.117 -0.069 0.000 1.115 78 I CA -0.759 60.518 61.300 -0.038 0.000 1.066 78 I CB 1.394 39.268 38.000 -0.211 0.000 1.221 78 I HN 0.053 nan 8.210 nan 0.000 0.450 79 N N 3.006 121.686 118.700 -0.033 0.000 2.332 79 N HA 0.110 4.849 4.740 -0.001 0.000 0.282 79 N C 1.200 176.706 175.510 -0.006 0.000 1.288 79 N CA -0.135 52.896 53.050 -0.032 0.000 0.949 79 N CB 0.411 38.891 38.487 -0.012 0.000 1.108 79 N HN 0.508 nan 8.380 nan 0.000 0.542 80 S N -0.820 114.890 115.700 0.016 0.000 2.423 80 S HA -0.087 4.383 4.470 -0.001 0.000 0.231 80 S C 1.152 175.779 174.600 0.044 0.000 1.014 80 S CA 0.472 58.697 58.200 0.043 0.000 0.965 80 S CB -0.524 62.703 63.200 0.046 0.000 0.785 80 S HN 0.525 nan 8.310 nan 0.000 0.495 81 N N 1.571 120.295 118.700 0.041 0.000 2.521 81 N HA 0.113 4.853 4.740 -0.001 0.000 0.188 81 N C 1.350 176.908 175.510 0.080 0.000 1.146 81 N CA 0.867 53.948 53.050 0.051 0.000 0.893 81 N CB 0.049 38.560 38.487 0.041 0.000 0.975 81 N HN 0.724 nan 8.380 nan 0.000 0.451 82 G N 0.239 109.093 108.800 0.090 0.000 2.179 82 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.260 82 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.260 82 G C 0.043 175.048 174.900 0.175 0.000 0.977 82 G CA 0.213 45.411 45.100 0.164 0.000 0.641 82 G HN 0.325 nan 8.290 nan 0.000 0.533 83 S N 0.248 116.007 115.700 0.099 0.000 2.549 83 S HA 0.465 4.935 4.470 -0.001 0.000 0.286 83 S C 0.620 175.272 174.600 0.087 0.000 1.314 83 S CA 0.227 58.474 58.200 0.079 0.000 1.062 83 S CB 0.932 64.158 63.200 0.043 0.000 0.865 83 S HN 0.413 nan 8.310 nan 0.000 0.498 84 I N 1.909 122.530 120.570 0.086 0.000 2.377 84 I HA 0.240 4.410 4.170 -0.001 0.000 0.293 84 I C -0.057 176.085 176.117 0.042 0.000 0.987 84 I CA -0.465 60.884 61.300 0.083 0.000 1.185 84 I CB 1.412 39.473 38.000 0.101 0.000 1.341 84 I HN 0.585 nan 8.210 nan 0.000 0.455 85 C N 8.431 127.752 119.300 0.036 0.000 2.138 85 C HA 0.564 5.023 4.460 -0.001 0.000 0.398 85 C C -0.452 174.553 174.990 0.025 0.000 1.029 85 C CA -0.335 58.697 59.018 0.022 0.000 1.426 85 C CB -1.337 26.409 27.740 0.011 0.000 1.652 85 C HN 0.577 nan 8.230 nan 0.000 0.486 86 L N 6.769 128.008 121.223 0.026 0.000 2.406 86 L HA 0.459 4.798 4.340 -0.001 0.000 0.272 86 L C 1.258 178.152 176.870 0.041 0.000 0.980 86 L CA 0.216 55.075 54.840 0.031 0.000 0.831 86 L CB 1.227 43.306 42.059 0.032 0.000 1.253 86 L HN 0.727 nan 8.230 nan 0.000 0.406 87 D N 5.015 125.440 120.400 0.041 0.000 2.133 87 D HA -0.284 4.356 4.640 -0.001 0.000 0.192 87 D C 1.592 177.945 176.300 0.089 0.000 1.001 87 D CA 2.358 56.389 54.000 0.052 0.000 0.844 87 D CB -0.216 40.608 40.800 0.039 0.000 0.944 87 D HN 0.709 nan 8.370 nan 0.000 0.447 88 I N -0.541 120.091 120.570 0.103 0.000 2.423 88 I HA -0.176 3.993 4.170 -0.001 0.000 0.254 88 I C 2.332 178.626 176.117 0.294 0.000 1.151 88 I CA 0.822 62.230 61.300 0.179 0.000 1.421 88 I CB -0.720 37.366 38.000 0.144 0.000 1.079 88 I HN -0.066 nan 8.210 nan 0.000 0.431 89 L N 0.035 121.351 121.223 0.155 0.000 2.627 89 L HA 0.098 4.438 4.340 -0.001 0.000 0.233 89 L C 2.044 178.925 176.870 0.019 0.000 1.144 89 L CA 0.403 55.279 54.840 0.060 0.000 0.892 89 L CB -0.259 41.795 42.059 -0.008 0.000 1.039 89 L HN 0.317 nan 8.230 nan 0.000 0.442 90 R N -2.637 117.925 120.500 0.103 0.000 4.881 90 R HA 0.053 4.392 4.340 -0.001 0.000 0.095 90 R C 1.752 178.134 176.300 0.135 0.000 0.840 90 R CA 0.599 56.745 56.100 0.076 0.000 0.670 90 R CB -0.377 29.944 30.300 0.035 0.000 0.923 90 R HN -0.107 nan 8.270 nan 0.000 0.368 91 S N 1.056 116.813 115.700 0.096 0.000 2.353 91 S HA -0.169 4.301 4.470 -0.001 0.000 0.222 91 S C 1.146 175.809 174.600 0.105 0.000 1.035 91 S CA 1.704 59.956 58.200 0.087 0.000 1.025 91 S CB -0.021 63.211 63.200 0.053 0.000 0.902 91 S HN 0.232 nan 8.310 nan 0.000 0.440 92 Q N 0.614 120.476 119.800 0.104 0.000 2.265 92 Q HA 0.209 4.548 4.340 -0.001 0.000 0.217 92 Q C -0.347 175.715 176.000 0.103 0.000 0.916 92 Q CA -0.154 55.695 55.803 0.077 0.000 0.948 92 Q CB -0.132 28.635 28.738 0.048 0.000 1.020 92 Q HN 0.613 nan 8.270 nan 0.000 0.462 93 W N 0.052 121.353 121.300 0.002 0.000 2.237 93 W HA 0.522 5.182 4.660 -0.001 0.000 0.335 93 W C -0.417 176.105 176.519 0.005 0.000 1.230 93 W CA -0.209 57.137 57.345 0.003 0.000 1.253 93 W CB 1.274 30.739 29.460 0.009 0.000 1.129 93 W HN -0.009 nan 8.180 nan 0.000 0.590 94 S N 4.348 119.192 115.700 -1.427 0.000 2.541 94 S HA 0.402 4.871 4.470 -0.001 0.000 0.271 94 S C -2.074 171.837 174.600 -1.148 0.000 1.133 94 S CA -1.310 56.339 58.200 -0.918 0.000 0.876 94 S CB 2.152 65.047 63.200 -0.509 0.000 1.105 94 S HN 0.245 nan 8.310 nan 0.000 0.470 95 P HA 0.048 nan 4.420 nan 0.000 0.219 95 P C 0.953 178.045 177.300 -0.346 0.000 1.146 95 P CA 1.191 64.137 63.100 -0.256 0.000 0.808 95 P CB 0.051 31.694 31.700 -0.094 0.000 0.779 96 A N -1.914 120.697 122.820 -0.348 0.000 2.239 96 A HA 0.029 4.348 4.320 -0.001 0.000 0.209 96 A C 0.785 178.188 177.584 -0.303 0.000 1.171 96 A CA 0.631 52.510 52.037 -0.265 0.000 0.768 96 A CB -0.979 17.902 19.000 -0.199 0.000 0.790 96 A HN 0.079 nan 8.150 nan 0.000 0.478 97 L N -0.001 120.904 121.223 -0.529 0.000 2.416 97 L HA 0.524 4.863 4.340 -0.001 0.000 0.262 97 L C 0.824 177.631 176.870 -0.106 0.000 1.093 97 L CA 0.564 55.130 54.840 -0.456 0.000 0.801 97 L CB 1.477 42.981 42.059 -0.925 0.000 1.191 97 L HN 0.325 nan 8.230 nan 0.000 0.459 98 T N -2.695 111.909 114.554 0.084 0.000 2.883 98 T HA 0.426 4.776 4.350 -0.001 0.000 0.296 98 T C 0.778 175.629 174.700 0.252 0.000 1.117 98 T CA -0.592 61.653 62.100 0.242 0.000 1.006 98 T CB 0.849 69.806 68.868 0.147 0.000 1.191 98 T HN 0.177 nan 8.240 nan 0.000 0.508 99 I N 1.373 122.085 120.570 0.236 0.000 2.454 99 I HA -0.076 4.094 4.170 -0.001 0.000 0.254 99 I C 2.717 178.915 176.117 0.134 0.000 1.156 99 I CA 1.359 62.736 61.300 0.129 0.000 1.433 99 I CB -0.712 37.349 38.000 0.102 0.000 1.082 99 I HN 0.865 nan 8.210 nan 0.000 0.432 100 S N -0.010 115.780 115.700 0.150 0.000 2.356 100 S HA -0.252 4.218 4.470 -0.001 0.000 0.223 100 S C 2.187 176.834 174.600 0.078 0.000 1.032 100 S CA 1.608 59.875 58.200 0.113 0.000 1.005 100 S CB -0.128 63.134 63.200 0.103 0.000 0.867 100 S HN 0.258 nan 8.310 nan 0.000 0.449 101 K N 0.689 121.136 120.400 0.077 0.000 2.097 101 K HA 0.028 4.347 4.320 -0.001 0.000 0.206 101 K C 1.837 178.473 176.600 0.060 0.000 1.049 101 K CA 1.341 57.660 56.287 0.053 0.000 0.933 101 K CB -0.569 31.951 32.500 0.035 0.000 0.717 101 K HN 0.280 nan 8.250 nan 0.000 0.442 102 V N 0.981 120.948 119.914 0.087 0.000 2.343 102 V HA -0.241 3.879 4.120 -0.001 0.000 0.247 102 V C 2.137 178.244 176.094 0.021 0.000 1.051 102 V CA 1.633 63.975 62.300 0.071 0.000 1.036 102 V CB -0.452 31.409 31.823 0.064 0.000 0.654 102 V HN 0.262 nan 8.190 nan 0.000 0.451 103 L N -0.858 120.377 121.223 0.020 0.000 2.046 103 L HA -0.149 4.191 4.340 -0.001 0.000 0.208 103 L C 2.491 179.361 176.870 0.000 0.000 1.077 103 L CA 1.113 55.951 54.840 -0.003 0.000 0.747 103 L CB -0.621 41.447 42.059 0.014 0.000 0.896 103 L HN 0.276 nan 8.230 nan 0.000 0.432 104 L N -0.491 120.742 121.223 0.017 0.000 2.083 104 L HA -0.161 4.179 4.340 -0.001 0.000 0.209 104 L C 2.689 179.567 176.870 0.012 0.000 1.083 104 L CA 1.582 56.432 54.840 0.016 0.000 0.752 104 L CB -1.200 40.872 42.059 0.022 0.000 0.899 104 L HN 0.254 nan 8.230 nan 0.000 0.433 105 S N -0.105 115.604 115.700 0.015 0.000 2.382 105 S HA -0.093 4.377 4.470 -0.001 0.000 0.228 105 S C 2.018 176.620 174.600 0.004 0.000 1.027 105 S CA 0.967 59.176 58.200 0.015 0.000 0.991 105 S CB -0.040 63.177 63.200 0.027 0.000 0.823 105 S HN 0.314 nan 8.310 nan 0.000 0.469 106 I N 0.825 121.390 120.570 -0.009 0.000 2.233 106 I HA -0.180 3.990 4.170 -0.001 0.000 0.243 106 I C 2.238 178.330 176.117 -0.041 0.000 1.093 106 I CA 0.720 62.004 61.300 -0.027 0.000 1.380 106 I CB -0.443 37.528 38.000 -0.049 0.000 1.067 106 I HN 0.330 nan 8.210 nan 0.000 0.413 107 C N 0.348 119.632 119.300 -0.027 0.000 2.403 107 C HA -0.155 4.305 4.460 -0.001 0.000 0.279 107 C C 3.130 178.115 174.990 -0.010 0.000 1.269 107 C CA 1.260 60.266 59.018 -0.020 0.000 1.774 107 C CB -1.075 26.667 27.740 0.004 0.000 1.993 107 C HN 0.502 nan 8.230 nan 0.000 0.496 108 S N 0.543 116.244 115.700 0.002 0.000 2.395 108 S HA -0.082 4.388 4.470 -0.001 0.000 0.225 108 S C 1.686 176.300 174.600 0.024 0.000 1.027 108 S CA 0.739 58.952 58.200 0.021 0.000 0.965 108 S CB -0.381 62.833 63.200 0.023 0.000 0.812 108 S HN 0.533 nan 8.310 nan 0.000 0.482 109 L N 2.002 123.224 121.223 -0.002 0.000 2.127 109 L HA -0.030 4.310 4.340 -0.001 0.000 0.211 109 L C 1.801 178.684 176.870 0.021 0.000 1.089 109 L CA 1.501 56.347 54.840 0.010 0.000 0.757 109 L CB -0.590 41.447 42.059 -0.037 0.000 0.899 109 L HN 0.224 nan 8.230 nan 0.000 0.434 110 L N -1.462 119.694 121.223 -0.112 0.000 2.141 110 L HA -0.211 4.129 4.340 -0.001 0.000 0.209 110 L C 2.612 179.574 176.870 0.153 0.000 1.094 110 L CA 1.520 56.264 54.840 -0.160 0.000 0.763 110 L CB -1.653 40.195 42.059 -0.352 0.000 0.908 110 L HN 0.487 nan 8.230 nan 0.000 0.437 111 C N -0.450 118.929 119.300 0.132 0.000 2.634 111 C HA 0.082 4.541 4.460 -0.001 0.000 0.268 111 C C 0.448 175.539 174.990 0.168 0.000 1.322 111 C CA -0.147 58.977 59.018 0.176 0.000 1.737 111 C CB -0.493 27.320 27.740 0.122 0.000 1.976 111 C HN 0.418 nan 8.230 nan 0.000 0.547 112 D N 1.545 122.026 120.400 0.134 0.000 2.586 112 D HA 0.224 4.863 4.640 -0.001 0.000 0.254 112 D C -2.646 173.683 176.300 0.047 0.000 1.248 112 D CA -0.543 53.517 54.000 0.099 0.000 0.843 112 D CB 0.655 41.498 40.800 0.072 0.000 1.332 112 D HN 0.346 nan 8.370 nan 0.000 0.523 113 P HA 0.116 nan 4.420 nan 0.000 0.272 113 P C -0.289 176.854 177.300 -0.261 0.000 1.240 113 P CA -0.430 62.555 63.100 -0.193 0.000 0.791 113 P CB 1.183 32.510 31.700 -0.622 0.000 0.978 114 N N 2.166 120.736 118.700 -0.216 0.000 2.955 114 N HA 0.137 4.877 4.740 -0.001 0.000 0.242 114 N C -1.614 173.768 175.510 -0.213 0.000 1.123 114 N CA -1.468 51.486 53.050 -0.160 0.000 0.949 114 N CB 0.657 39.100 38.487 -0.073 0.000 1.214 114 N HN 0.360 nan 8.380 nan 0.000 0.504 115 P HA -0.088 nan 4.420 nan 0.000 0.231 115 P C 0.181 177.423 177.300 -0.096 0.000 1.158 115 P CA 0.920 63.888 63.100 -0.220 0.000 0.763 115 P CB 0.588 32.214 31.700 -0.124 0.000 0.805 116 D N -0.400 119.957 120.400 -0.071 0.000 2.289 116 D HA -0.047 4.593 4.640 -0.001 0.000 0.207 116 D C 0.350 176.625 176.300 -0.041 0.000 0.966 116 D CA 0.986 54.962 54.000 -0.039 0.000 0.868 116 D CB 0.050 40.836 40.800 -0.024 0.000 0.943 116 D HN 0.174 nan 8.370 nan 0.000 0.514 117 D N 0.763 121.129 120.400 -0.057 0.000 2.607 117 D HA 0.152 4.791 4.640 -0.001 0.000 0.318 117 D C -2.590 173.672 176.300 -0.063 0.000 1.212 117 D CA -1.923 52.050 54.000 -0.046 0.000 0.861 117 D CB 1.143 41.924 40.800 -0.032 0.000 1.064 117 D HN -0.025 nan 8.370 nan 0.000 0.500 118 P HA 0.069 nan 4.420 nan 0.000 0.281 118 P C 0.510 177.772 177.300 -0.064 0.000 1.252 118 P CA -0.529 62.518 63.100 -0.088 0.000 0.778 118 P CB 2.036 33.685 31.700 -0.086 0.000 0.895 119 L N 4.463 125.645 121.223 -0.068 0.000 2.554 119 L HA 0.160 4.500 4.340 -0.001 0.000 0.225 119 L C 0.354 177.189 176.870 -0.058 0.000 1.104 119 L CA 0.794 55.606 54.840 -0.047 0.000 0.866 119 L CB 0.464 42.504 42.059 -0.032 0.000 1.047 119 L HN 0.107 nan 8.230 nan 0.000 0.468 120 V N 0.479 120.341 119.914 -0.088 0.000 2.454 120 V HA 0.262 4.382 4.120 -0.001 0.000 0.267 120 V C -1.597 174.439 176.094 -0.096 0.000 0.993 120 V CA -0.940 61.300 62.300 -0.100 0.000 0.836 120 V CB 1.129 32.856 31.823 -0.160 0.000 1.055 120 V HN -0.006 nan 8.190 nan 0.000 0.452 121 P HA -0.263 nan 4.420 nan 0.000 0.218 121 P C 1.688 178.970 177.300 -0.030 0.000 1.165 121 P CA 1.574 64.649 63.100 -0.040 0.000 0.922 121 P CB 0.500 32.186 31.700 -0.022 0.000 0.794 122 E N -0.544 119.643 120.200 -0.021 0.000 2.118 122 E HA -0.164 4.185 4.350 -0.001 0.000 0.195 122 E C 1.864 178.479 176.600 0.025 0.000 0.992 122 E CA 1.231 57.637 56.400 0.010 0.000 0.804 122 E CB -1.051 28.664 29.700 0.026 0.000 0.741 122 E HN 0.200 nan 8.360 nan 0.000 0.458 123 I N 0.001 120.542 120.570 -0.049 0.000 2.315 123 I HA -0.197 3.972 4.170 -0.001 0.000 0.248 123 I C 2.254 178.390 176.117 0.032 0.000 1.117 123 I CA 0.870 62.152 61.300 -0.030 0.000 1.404 123 I CB -0.363 37.427 38.000 -0.351 0.000 1.071 123 I HN 0.173 nan 8.210 nan 0.000 0.419 124 A N 0.723 123.510 122.820 -0.055 0.000 1.969 124 A HA -0.146 4.174 4.320 -0.001 0.000 0.218 124 A C 2.419 180.025 177.584 0.036 0.000 1.169 124 A CA 1.129 53.124 52.037 -0.070 0.000 0.635 124 A CB -0.362 18.581 19.000 -0.095 0.000 0.810 124 A HN 0.271 nan 8.150 nan 0.000 0.445 125 R N -0.322 120.206 120.500 0.047 0.000 2.056 125 R HA -0.105 4.234 4.340 -0.001 0.000 0.227 125 R C 2.046 178.398 176.300 0.086 0.000 1.149 125 R CA 1.666 57.801 56.100 0.058 0.000 0.937 125 R CB -0.877 29.450 30.300 0.044 0.000 0.835 125 R HN 0.685 nan 8.270 nan 0.000 0.430 126 I N -1.025 119.617 120.570 0.120 0.000 2.761 126 I HA -0.258 3.911 4.170 -0.001 0.000 0.266 126 I C 2.036 178.238 176.117 0.141 0.000 1.239 126 I CA 1.360 62.743 61.300 0.139 0.000 1.451 126 I CB -0.853 37.266 38.000 0.198 0.000 1.096 126 I HN 0.159 nan 8.210 nan 0.000 0.465 127 Y N 1.485 121.767 120.300 -0.030 0.000 2.397 127 Y HA 0.128 4.678 4.550 -0.001 0.000 0.292 127 Y C 2.124 177.923 175.900 -0.168 0.000 1.115 127 Y CA 1.123 59.087 58.100 -0.226 0.000 1.208 127 Y CB 0.014 38.185 38.460 -0.482 0.000 1.046 127 Y HN 0.046 nan 8.280 nan 0.000 0.552 128 K N -0.781 119.612 120.400 -0.011 0.000 2.262 128 K HA 0.006 4.325 4.320 -0.001 0.000 0.200 128 K C 1.823 178.367 176.600 -0.093 0.000 1.049 128 K CA 1.461 57.706 56.287 -0.068 0.000 0.979 128 K CB 0.066 32.590 32.500 0.038 0.000 0.773 128 K HN 0.436 nan 8.250 nan 0.000 0.474 129 T N -2.128 112.396 114.554 -0.050 0.000 3.023 129 T HA 0.006 4.355 4.350 -0.001 0.000 0.249 129 T C 0.561 175.236 174.700 -0.043 0.000 1.050 129 T CA 0.292 62.370 62.100 -0.038 0.000 1.088 129 T CB 0.294 69.159 68.868 -0.005 0.000 0.946 129 T HN -0.134 nan 8.240 nan 0.000 0.480 130 D N 0.467 120.844 120.400 -0.038 0.000 2.735 130 D HA 0.360 5.000 4.640 -0.001 0.000 0.291 130 D C 1.073 177.361 176.300 -0.021 0.000 1.205 130 D CA -0.465 53.522 54.000 -0.022 0.000 0.777 130 D CB 0.518 41.326 40.800 0.014 0.000 1.234 130 D HN 0.123 nan 8.370 nan 0.000 0.520 131 R N 0.531 120.967 120.500 -0.107 0.000 2.115 131 R HA -0.196 4.143 4.340 -0.001 0.000 0.239 131 R C 1.581 177.897 176.300 0.028 0.000 1.133 131 R CA 1.944 57.971 56.100 -0.122 0.000 0.935 131 R CB 0.003 30.171 30.300 -0.219 0.000 0.853 131 R HN 0.426 nan 8.270 nan 0.000 0.433 132 E N 0.604 120.798 120.200 -0.010 0.000 2.119 132 E HA -0.308 4.042 4.350 -0.001 0.000 0.221 132 E C 1.908 178.507 176.600 -0.001 0.000 1.062 132 E CA 1.903 58.300 56.400 -0.005 0.000 0.894 132 E CB -0.222 29.469 29.700 -0.016 0.000 0.785 132 E HN 0.355 nan 8.360 nan 0.000 0.472 133 K N -0.212 120.190 120.400 0.003 0.000 2.217 133 K HA -0.123 4.196 4.320 -0.001 0.000 0.202 133 K C 2.121 178.690 176.600 -0.051 0.000 1.051 133 K CA 0.886 57.160 56.287 -0.022 0.000 0.952 133 K CB -0.167 32.327 32.500 -0.009 0.000 0.736 133 K HN 0.256 nan 8.250 nan 0.000 0.453 134 Y N 2.736 122.981 120.300 -0.091 0.000 2.181 134 Y HA -0.182 4.368 4.550 -0.000 0.000 0.288 134 Y C 1.679 177.480 175.900 -0.164 0.000 1.146 134 Y CA 1.450 59.490 58.100 -0.099 0.000 1.164 134 Y CB -0.197 38.283 38.460 0.035 0.000 0.982 134 Y HN 0.057 nan 8.280 nan 0.000 0.515 135 N N 0.613 119.257 118.700 -0.094 0.000 2.244 135 N HA -0.133 4.606 4.740 -0.001 0.000 0.183 135 N C 1.830 177.174 175.510 -0.277 0.000 1.016 135 N CA 1.360 54.294 53.050 -0.194 0.000 0.866 135 N CB -0.332 38.146 38.487 -0.015 0.000 0.980 135 N HN 0.493 nan 8.380 nan 0.000 0.430 136 R N 0.839 121.213 120.500 -0.209 0.000 2.070 136 R HA 0.019 4.359 4.340 -0.001 0.000 0.233 136 R C 2.349 178.504 176.300 -0.240 0.000 1.137 136 R CA 1.048 57.043 56.100 -0.175 0.000 0.945 136 R CB -0.401 29.829 30.300 -0.116 0.000 0.845 136 R HN 0.223 nan 8.270 nan 0.000 0.430 137 I N 0.646 120.991 120.570 -0.374 0.000 2.252 137 I HA -0.221 3.949 4.170 -0.001 0.000 0.245 137 I C 2.679 178.456 176.117 -0.567 0.000 1.102 137 I CA 1.133 62.152 61.300 -0.468 0.000 1.385 137 I CB -0.532 36.981 38.000 -0.812 0.000 1.064 137 I HN 0.187 nan 8.210 nan 0.000 0.414 138 A N 1.447 123.770 122.820 -0.827 0.000 1.908 138 A HA -0.277 4.043 4.320 -0.001 0.000 0.218 138 A C 2.356 179.739 177.584 -0.335 0.000 1.181 138 A CA 2.283 53.914 52.037 -0.676 0.000 0.627 138 A CB -0.571 17.834 19.000 -0.991 0.000 0.818 138 A HN 0.399 nan 8.150 nan 0.000 0.445 139 R N 0.508 120.832 120.500 -0.293 0.000 2.092 139 R HA -0.083 4.256 4.340 -0.001 0.000 0.231 139 R C 1.694 177.980 176.300 -0.023 0.000 1.119 139 R CA 2.106 58.125 56.100 -0.135 0.000 0.970 139 R CB -0.758 29.467 30.300 -0.126 0.000 0.864 139 R HN 0.662 nan 8.270 nan 0.000 0.440 140 E N -0.669 119.526 120.200 -0.008 0.000 2.031 140 E HA -0.191 4.159 4.350 -0.001 0.000 0.193 140 E C 1.718 178.387 176.600 0.114 0.000 0.994 140 E CA 1.504 57.932 56.400 0.047 0.000 0.800 140 E CB -0.361 29.383 29.700 0.073 0.000 0.752 140 E HN 0.360 nan 8.360 nan 0.000 0.447 141 W N 1.131 122.404 121.300 -0.045 0.000 2.350 141 W HA -0.145 4.515 4.660 0.001 0.000 0.289 141 W C 2.431 179.016 176.519 0.110 0.000 1.215 141 W CA 1.440 58.832 57.345 0.080 0.000 1.236 141 W CB -0.889 28.808 29.460 0.394 0.000 1.130 141 W HN 0.044 nan 8.180 nan 0.000 0.541 142 T N -0.198 114.571 114.554 0.359 0.000 2.962 142 T HA -0.196 4.153 4.350 -0.001 0.000 0.270 142 T C 1.595 176.351 174.700 0.093 0.000 1.088 142 T CA 1.478 63.756 62.100 0.297 0.000 1.127 142 T CB -0.143 68.899 68.868 0.289 0.000 0.883 142 T HN 0.308 nan 8.240 nan 0.000 0.493 143 Q N 0.173 119.979 119.800 0.010 0.000 2.212 143 Q HA 0.062 4.401 4.340 -0.001 0.000 0.199 143 Q C 2.045 177.954 176.000 -0.153 0.000 0.950 143 Q CA 0.804 56.572 55.803 -0.059 0.000 0.863 143 Q CB 0.063 28.764 28.738 -0.062 0.000 0.944 143 Q HN 0.250 nan 8.270 nan 0.000 0.465 144 K N -0.806 119.393 120.400 -0.336 0.000 2.314 144 K HA -0.010 4.310 4.320 -0.001 0.000 0.198 144 K C 0.562 176.811 176.600 -0.585 0.000 1.045 144 K CA 0.911 56.838 56.287 -0.600 0.000 0.988 144 K CB 0.382 32.245 32.500 -1.061 0.000 0.783 144 K HN 0.224 nan 8.250 nan 0.000 0.484 145 Y N -2.502 117.814 120.300 0.027 0.000 2.572 145 Y HA 0.408 4.957 4.550 -0.001 0.000 0.274 145 Y C 1.615 177.528 175.900 0.021 0.000 1.135 145 Y CA -0.161 57.966 58.100 0.045 0.000 1.230 145 Y CB -0.051 38.481 38.460 0.119 0.000 1.293 145 Y HN -0.060 nan 8.280 nan 0.000 0.501 146 A N -0.760 122.122 122.820 0.102 0.000 2.252 146 A HA 0.336 4.655 4.320 -0.001 0.000 0.213 146 A C 0.864 178.382 177.584 -0.112 0.000 1.188 146 A CA 0.194 52.133 52.037 -0.163 0.000 0.863 146 A CB -0.158 18.452 19.000 -0.650 0.000 0.893 146 A HN 0.213 nan 8.150 nan 0.000 0.495 147 M N 0.000 119.578 119.600 -0.037 0.000 2.572 147 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 147 M CA 0.000 55.286 55.300 -0.024 0.000 0.988 147 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 147 M HN 0.000 nan 8.290 nan 0.000 0.411