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 3i97_1_A DATA FIRST_RESID 2 DATA SEQUENCE KcMEALGMES GEIHSDQITA SSQYSTNWSA ERSRLNYPEN GWTPGEDSYR DATA SEQUENCE EWIQVDLGLL RFVTAVGTQG AISKETKKKY YVKTYKIDVS SNGEDWITIK DATA SEQUENCE EGNKPVLFQG NTNPTDVVVA VFPKPLITRF VRIKPATWET GISMRFEVYG DATA SEQUENCE cKIT 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.572 176.600 -0.046 0.000 0.988 2 K CA 0.000 56.259 56.287 -0.047 0.000 0.838 2 K CB 0.000 32.459 32.500 -0.069 0.000 1.064 3 c N 2.606 121.173 118.600 -0.054 0.000 3.430 3 c HA 0.694 5.271 4.570 0.012 0.000 0.268 3 c C -0.519 173.564 174.090 -0.011 0.000 1.101 3 c CA -0.236 56.069 56.329 -0.039 0.000 1.286 3 c CB -0.926 41.515 42.510 -0.115 0.000 1.795 3 c HN 0.582 nan 8.230 nan 0.000 0.569 4 M N 3.139 122.751 119.600 0.021 0.000 4.590 4 M HA 0.386 4.873 4.480 0.012 0.000 0.545 4 M C -0.617 175.776 176.300 0.154 0.000 2.120 4 M CA 0.125 55.458 55.300 0.055 0.000 0.513 4 M CB 0.210 32.790 32.600 -0.033 0.000 1.450 4 M HN 0.593 nan 8.290 nan 0.000 0.599 5 E N 1.161 121.443 120.200 0.137 0.000 2.319 5 E HA 0.595 4.952 4.350 0.012 0.000 0.268 5 E C -0.018 176.648 176.600 0.109 0.000 1.050 5 E CA -0.320 56.155 56.400 0.125 0.000 0.878 5 E CB 1.360 31.096 29.700 0.061 0.000 1.066 5 E HN 0.528 nan 8.360 nan 0.000 0.406 6 A N 2.864 125.705 122.820 0.035 0.000 2.454 6 A HA 0.100 4.427 4.320 0.012 0.000 0.260 6 A C 0.637 178.145 177.584 -0.127 0.000 1.106 6 A CA -0.094 51.839 52.037 -0.174 0.000 0.780 6 A CB -0.063 18.855 19.000 -0.137 0.000 1.044 6 A HN 0.702 nan 8.150 nan 0.000 0.498 7 L N 2.215 123.338 121.223 -0.167 0.000 2.554 7 L HA 0.217 4.564 4.340 0.012 0.000 0.226 7 L C 1.611 178.412 176.870 -0.115 0.000 1.137 7 L CA 0.956 55.733 54.840 -0.105 0.000 0.863 7 L CB -0.065 41.947 42.059 -0.078 0.000 0.985 7 L HN 1.051 nan 8.230 nan 0.000 0.451 8 G N -2.273 106.442 108.800 -0.141 0.000 2.559 8 G HA2 -0.191 3.776 3.960 0.012 0.000 0.202 8 G HA3 -0.191 3.776 3.960 0.012 0.000 0.202 8 G C 0.844 175.658 174.900 -0.143 0.000 0.992 8 G CA -0.233 44.791 45.100 -0.125 0.000 0.764 8 G HN -0.126 nan 8.290 nan 0.000 0.525 9 M N 0.900 120.378 119.600 -0.203 0.000 2.065 9 M HA 0.025 4.513 4.480 0.012 0.000 0.259 9 M C 2.029 178.222 176.300 -0.179 0.000 1.071 9 M CA 2.281 57.424 55.300 -0.261 0.000 1.109 9 M CB -1.104 31.231 32.600 -0.440 0.000 1.313 9 M HN 0.470 nan 8.290 nan 0.000 0.408 10 E N -0.103 120.006 120.200 -0.151 0.000 2.216 10 E HA -0.111 4.246 4.350 0.012 0.000 0.192 10 E C 1.860 178.431 176.600 -0.049 0.000 0.988 10 E CA 1.319 57.670 56.400 -0.081 0.000 0.834 10 E CB 0.202 29.862 29.700 -0.067 0.000 0.772 10 E HN 0.533 nan 8.360 nan 0.000 0.479 11 S N -1.650 114.015 115.700 -0.058 0.000 2.478 11 S HA 0.205 4.682 4.470 0.012 0.000 0.222 11 S C 1.614 176.202 174.600 -0.019 0.000 1.008 11 S CA 0.597 58.776 58.200 -0.034 0.000 0.928 11 S CB 0.713 63.890 63.200 -0.038 0.000 0.781 11 S HN 0.449 nan 8.310 nan 0.000 0.518 12 G N 1.385 110.171 108.800 -0.024 0.000 2.232 12 G HA2 -0.319 3.648 3.960 0.012 0.000 0.226 12 G HA3 -0.319 3.648 3.960 0.012 0.000 0.226 12 G C 0.649 175.558 174.900 0.014 0.000 0.996 12 G CA 0.477 45.584 45.100 0.013 0.000 0.626 12 G HN 0.520 nan 8.290 nan 0.000 0.509 13 E N 0.090 120.268 120.200 -0.037 0.000 2.233 13 E HA -0.060 4.298 4.350 0.012 0.000 0.199 13 E C 0.873 177.363 176.600 -0.183 0.000 1.004 13 E CA 0.771 57.118 56.400 -0.089 0.000 0.819 13 E CB -0.130 29.519 29.700 -0.085 0.000 0.738 13 E HN 0.630 nan 8.360 nan 0.000 0.478 14 I N 1.634 122.122 120.570 -0.137 0.000 2.297 14 I HA 0.113 4.290 4.170 0.012 0.000 0.291 14 I C -0.033 176.051 176.117 -0.055 0.000 1.033 14 I CA -0.410 60.799 61.300 -0.152 0.000 1.253 14 I CB 0.717 38.645 38.000 -0.121 0.000 1.396 14 I HN 0.110 nan 8.210 nan 0.000 0.476 15 H N 3.658 122.706 119.070 -0.038 0.000 2.836 15 H HA 0.036 4.601 4.556 0.014 0.000 0.368 15 H C 1.210 176.523 175.328 -0.025 0.000 1.164 15 H CA -0.374 55.658 56.048 -0.027 0.000 1.425 15 H CB 0.875 30.627 29.762 -0.017 0.000 1.414 15 H HN 0.575 nan 8.280 nan 0.000 0.614 16 S N 0.736 116.506 115.700 0.116 0.000 2.382 16 S HA -0.179 4.298 4.470 0.012 0.000 0.228 16 S C 1.426 176.057 174.600 0.051 0.000 1.027 16 S CA 1.562 59.789 58.200 0.045 0.000 0.991 16 S CB -0.216 62.994 63.200 0.017 0.000 0.823 16 S HN 0.771 nan 8.310 nan 0.000 0.469 17 D N 0.942 121.386 120.400 0.073 0.000 2.363 17 D HA -0.072 4.575 4.640 0.012 0.000 0.226 17 D C 1.232 177.583 176.300 0.085 0.000 1.020 17 D CA 0.396 54.438 54.000 0.071 0.000 0.892 17 D CB -0.416 40.423 40.800 0.066 0.000 0.900 17 D HN 0.409 nan 8.370 nan 0.000 0.531 18 Q N -0.314 119.534 119.800 0.079 0.000 2.356 18 Q HA 0.282 4.629 4.340 0.012 0.000 0.205 18 Q C 0.248 176.301 176.000 0.088 0.000 0.901 18 Q CA 0.139 55.982 55.803 0.067 0.000 0.938 18 Q CB 0.994 29.740 28.738 0.014 0.000 1.081 18 Q HN 0.370 nan 8.270 nan 0.000 0.517 19 I N 1.611 122.227 120.570 0.076 0.000 2.339 19 I HA 0.272 4.449 4.170 0.012 0.000 0.290 19 I C -0.136 176.023 176.117 0.071 0.000 0.994 19 I CA -0.528 60.822 61.300 0.083 0.000 1.191 19 I CB 1.633 39.652 38.000 0.032 0.000 1.343 19 I HN -0.077 nan 8.210 nan 0.000 0.458 20 T N 2.442 117.058 114.554 0.103 0.000 2.896 20 T HA 0.908 5.265 4.350 0.012 0.000 0.297 20 T C -0.671 174.007 174.700 -0.037 0.000 1.108 20 T CA -0.823 61.325 62.100 0.079 0.000 1.004 20 T CB 2.318 71.308 68.868 0.203 0.000 1.159 20 T HN 0.692 nan 8.240 nan 0.000 0.499 21 A N 0.801 123.443 122.820 -0.296 0.000 2.530 21 A HA 0.805 5.133 4.320 0.012 0.000 0.288 21 A C 1.247 178.106 177.584 -1.208 0.000 1.172 21 A CA -0.179 51.354 52.037 -0.840 0.000 0.733 21 A CB 1.007 19.610 19.000 -0.661 0.000 1.320 21 A HN 1.434 nan 8.150 nan 0.000 0.419 22 S N -0.101 114.580 115.700 -1.699 0.000 2.382 22 S HA 0.127 4.605 4.470 0.012 0.000 0.228 22 S C 0.872 175.237 174.600 -0.392 0.000 1.027 22 S CA 1.463 58.989 58.200 -1.122 0.000 0.991 22 S CB -0.691 61.902 63.200 -1.011 0.000 0.823 22 S HN 2.260 nan 8.310 nan 0.000 0.469 23 S N -0.194 115.382 115.700 -0.208 0.000 2.669 23 S HA 0.528 5.005 4.470 0.012 0.000 0.266 23 S C -2.007 172.661 174.600 0.113 0.000 1.149 23 S CA -1.098 57.069 58.200 -0.055 0.000 0.842 23 S CB 1.228 64.377 63.200 -0.084 0.000 1.160 23 S HN 0.731 nan 8.310 nan 0.000 0.487 24 Q N -0.531 119.299 119.800 0.050 0.000 2.309 24 Q HA 0.471 4.819 4.340 0.012 0.000 0.273 24 Q C -0.539 175.466 176.000 0.009 0.000 1.040 24 Q CA -1.046 54.805 55.803 0.080 0.000 0.834 24 Q CB 1.118 29.955 28.738 0.165 0.000 1.345 24 Q HN 0.682 nan 8.270 nan 0.000 0.414 25 Y N 2.509 122.719 120.300 -0.151 0.000 2.165 25 Y HA -0.177 4.376 4.550 0.005 0.000 0.286 25 Y C 0.490 176.369 175.900 -0.036 0.000 1.155 25 Y CA 2.318 60.318 58.100 -0.167 0.000 1.164 25 Y CB 0.537 38.791 38.460 -0.343 0.000 0.978 25 Y HN 0.912 nan 8.280 nan 0.000 0.513 26 S N -3.561 112.282 115.700 0.238 0.000 2.688 26 S HA 0.070 4.547 4.470 0.012 0.000 0.269 26 S C 0.557 175.266 174.600 0.181 0.000 1.060 26 S CA -0.331 57.974 58.200 0.176 0.000 0.844 26 S CB 0.311 63.655 63.200 0.241 0.000 1.095 26 S HN 0.293 nan 8.310 nan 0.000 0.466 27 T N -0.268 114.349 114.554 0.104 0.000 2.869 27 T HA -0.120 4.237 4.350 0.012 0.000 0.270 27 T C 1.134 175.853 174.700 0.032 0.000 1.082 27 T CA 1.916 64.054 62.100 0.064 0.000 1.123 27 T CB -0.951 67.938 68.868 0.035 0.000 0.856 27 T HN 0.550 nan 8.240 nan 0.000 0.499 28 N N 0.222 118.947 118.700 0.042 0.000 2.550 28 N HA 0.085 4.833 4.740 0.012 0.000 0.186 28 N C -0.443 174.781 175.510 -0.476 0.000 1.110 28 N CA 0.472 53.416 53.050 -0.177 0.000 0.912 28 N CB -0.158 38.233 38.487 -0.160 0.000 0.968 28 N HN 0.718 nan 8.380 nan 0.000 0.448 29 W N 0.094 121.384 121.300 -0.017 0.000 1.055 29 W HA 0.304 4.983 4.660 0.032 0.000 0.287 29 W C 0.024 176.545 176.519 0.003 0.000 0.855 29 W CA -0.636 56.668 57.345 -0.068 0.000 2.144 29 W CB -0.435 28.916 29.460 -0.180 0.000 1.405 29 W HN -0.170 nan 8.180 nan 0.000 0.490 30 S N -0.040 115.753 115.700 0.154 0.000 2.645 30 S HA 0.635 5.112 4.470 0.012 0.000 0.266 30 S C 1.488 176.227 174.600 0.232 0.000 1.258 30 S CA 0.024 58.333 58.200 0.181 0.000 0.990 30 S CB 1.735 64.978 63.200 0.071 0.000 0.967 30 S HN 0.231 nan 8.310 nan 0.000 0.556 31 A N 0.932 123.873 122.820 0.202 0.000 1.940 31 A HA -0.156 4.172 4.320 0.012 0.000 0.219 31 A C 2.071 179.639 177.584 -0.026 0.000 1.176 31 A CA 1.687 53.749 52.037 0.041 0.000 0.631 31 A CB -1.253 17.699 19.000 -0.081 0.000 0.814 31 A HN 1.026 nan 8.150 nan 0.000 0.446 32 E N -0.367 119.798 120.200 -0.059 0.000 2.515 32 E HA -0.113 4.244 4.350 0.012 0.000 0.201 32 E C 1.239 177.635 176.600 -0.340 0.000 1.071 32 E CA 0.454 56.774 56.400 -0.133 0.000 0.880 32 E CB -0.211 29.438 29.700 -0.085 0.000 0.828 32 E HN 0.607 nan 8.360 nan 0.000 0.540 33 R N 0.895 121.153 120.500 -0.403 0.000 2.427 33 R HA 0.094 4.442 4.340 0.012 0.000 0.262 33 R C 1.354 177.432 176.300 -0.369 0.000 0.943 33 R CA 0.592 56.177 56.100 -0.860 0.000 1.081 33 R CB 0.493 30.406 30.300 -0.645 0.000 1.166 33 R HN 0.221 nan 8.270 nan 0.000 0.534 34 S N 0.050 115.668 115.700 -0.136 0.000 2.575 34 S HA 0.110 4.587 4.470 0.012 0.000 0.215 34 S C 0.661 175.173 174.600 -0.146 0.000 0.966 34 S CA -0.450 57.773 58.200 0.040 0.000 0.911 34 S CB 0.122 63.462 63.200 0.234 0.000 0.780 34 S HN 0.131 nan 8.310 nan 0.000 0.514 35 R N 1.262 121.654 120.500 -0.180 0.000 2.484 35 R HA 0.184 4.531 4.340 0.012 0.000 0.293 35 R C -0.283 175.989 176.300 -0.047 0.000 1.023 35 R CA -0.546 55.448 56.100 -0.176 0.000 1.037 35 R CB 0.076 30.348 30.300 -0.046 0.000 0.951 35 R HN 0.264 nan 8.270 nan 0.000 0.418 36 L N 4.394 125.555 121.223 -0.103 0.000 2.678 36 L HA -0.222 4.125 4.340 0.012 0.000 0.285 36 L C 0.399 177.300 176.870 0.052 0.000 1.233 36 L CA 1.141 55.983 54.840 0.003 0.000 0.920 36 L CB -0.186 41.864 42.059 -0.015 0.000 1.176 36 L HN 0.753 nan 8.230 nan 0.000 0.495 37 N N 2.147 120.899 118.700 0.087 0.000 2.878 37 N HA -0.318 4.429 4.740 0.012 0.000 0.247 37 N C -0.435 175.121 175.510 0.077 0.000 1.021 37 N CA 1.017 54.111 53.050 0.072 0.000 0.873 37 N CB -1.683 36.827 38.487 0.038 0.000 1.128 37 N HN 0.667 nan 8.380 nan 0.000 0.571 38 Y N 2.889 123.185 120.300 -0.006 0.000 2.717 38 Y HA 0.086 4.626 4.550 -0.016 0.000 0.330 38 Y C -0.942 174.945 175.900 -0.021 0.000 1.217 38 Y CA -0.434 57.654 58.100 -0.020 0.000 1.506 38 Y CB 0.782 39.229 38.460 -0.021 0.000 1.268 38 Y HN 0.034 nan 8.280 nan 0.000 0.561 39 P HA -0.030 nan 4.420 nan 0.000 0.241 39 P C -1.041 176.157 177.300 -0.169 0.000 1.191 39 P CA 0.930 63.884 63.100 -0.243 0.000 0.771 39 P CB 0.458 31.986 31.700 -0.287 0.000 0.929 40 E N 1.022 121.142 120.200 -0.133 0.000 2.325 40 E HA 0.223 4.580 4.350 0.012 0.000 0.248 40 E C -0.256 176.339 176.600 -0.008 0.000 0.912 40 E CA -0.735 55.641 56.400 -0.041 0.000 0.782 40 E CB 0.902 30.566 29.700 -0.062 0.000 1.264 40 E HN -0.073 nan 8.360 nan 0.000 0.417 41 N N 1.103 119.689 118.700 -0.189 0.000 1.324 41 N HA -0.227 4.521 4.740 0.012 0.000 0.111 41 N C 0.137 175.584 175.510 -0.105 0.000 0.839 41 N CA 1.434 54.195 53.050 -0.481 0.000 0.856 41 N CB -0.954 36.671 38.487 -1.436 0.000 0.936 41 N HN 0.694 nan 8.380 nan 0.000 0.657 42 G N -2.012 106.738 108.800 -0.084 0.000 2.664 42 G HA2 0.438 4.405 3.960 0.012 0.000 0.303 42 G HA3 0.438 4.405 3.960 0.012 0.000 0.303 42 G C -2.080 172.975 174.900 0.259 0.000 1.243 42 G CA -0.094 45.103 45.100 0.162 0.000 0.826 42 G HN 0.637 nan 8.290 nan 0.000 0.498 43 W N 1.538 122.915 121.300 0.128 0.000 2.338 43 W HA 0.715 5.376 4.660 0.001 0.000 0.307 43 W C -0.726 175.857 176.519 0.106 0.000 1.167 43 W CA -0.304 57.108 57.345 0.112 0.000 1.208 43 W CB 1.525 31.016 29.460 0.051 0.000 1.228 43 W HN 0.409 nan 8.180 nan 0.000 0.499 44 T N 9.359 123.437 114.554 -0.793 0.000 2.879 44 T HA 0.327 4.685 4.350 0.012 0.000 0.290 44 T C -2.404 171.587 174.700 -1.182 0.000 0.993 44 T CA -1.168 60.226 62.100 -1.177 0.000 0.975 44 T CB 1.826 70.078 68.868 -1.028 0.000 0.981 44 T HN 0.233 nan 8.240 nan 0.000 0.439 45 P HA 0.150 nan 4.420 nan 0.000 0.272 45 P C 1.068 178.164 177.300 -0.340 0.000 1.254 45 P CA -0.157 62.574 63.100 -0.615 0.000 0.795 45 P CB 0.503 31.899 31.700 -0.506 0.000 1.022 46 G N -0.616 108.058 108.800 -0.210 0.000 2.509 46 G HA2 -0.079 3.889 3.960 0.012 0.000 0.218 46 G HA3 -0.079 3.889 3.960 0.012 0.000 0.218 46 G C 0.440 175.227 174.900 -0.189 0.000 1.124 46 G CA 0.423 45.404 45.100 -0.198 0.000 0.776 46 G HN 0.733 nan 8.290 nan 0.000 0.547 47 E N -0.829 119.255 120.200 -0.193 0.000 2.454 47 E HA 0.344 4.701 4.350 0.012 0.000 0.279 47 E C -1.894 174.547 176.600 -0.264 0.000 1.029 47 E CA -0.976 55.322 56.400 -0.172 0.000 0.831 47 E CB 0.836 30.468 29.700 -0.112 0.000 1.405 47 E HN -0.162 nan 8.360 nan 0.000 0.463 48 D N 1.375 121.634 120.400 -0.234 0.000 2.493 48 D HA 0.303 4.950 4.640 0.012 0.000 0.235 48 D C -0.783 175.414 176.300 -0.170 0.000 1.117 48 D CA 0.059 53.833 54.000 -0.378 0.000 0.930 48 D CB 0.894 41.529 40.800 -0.276 0.000 1.010 48 D HN 0.509 nan 8.370 nan 0.000 0.514 49 S N 0.154 115.717 115.700 -0.229 0.000 2.794 49 S HA 0.395 4.872 4.470 0.012 0.000 0.299 49 S C 0.491 175.135 174.600 0.073 0.000 1.179 49 S CA -0.825 57.360 58.200 -0.026 0.000 0.838 49 S CB 0.596 63.828 63.200 0.054 0.000 1.206 49 S HN 0.349 nan 8.310 nan 0.000 0.523 50 Y N -0.919 119.558 120.300 0.295 0.000 2.500 50 Y HA 0.432 4.989 4.550 0.012 0.000 0.270 50 Y C 2.006 178.013 175.900 0.179 0.000 1.134 50 Y CA -0.779 57.480 58.100 0.264 0.000 1.293 50 Y CB -0.287 38.325 38.460 0.254 0.000 1.063 50 Y HN 0.347 nan 8.280 nan 0.000 0.534 51 R N 1.495 122.282 120.500 0.479 0.000 2.369 51 R HA 0.004 4.351 4.340 0.012 0.000 0.200 51 R C -0.339 176.109 176.300 0.247 0.000 1.046 51 R CA 0.456 56.728 56.100 0.286 0.000 1.057 51 R CB -0.125 30.307 30.300 0.219 0.000 0.888 51 R HN 0.365 nan 8.270 nan 0.000 0.474 52 E N 0.609 120.938 120.200 0.216 0.000 2.195 52 E HA 0.232 4.589 4.350 0.012 0.000 0.271 52 E C -0.418 176.314 176.600 0.220 0.000 0.923 52 E CA -0.433 56.025 56.400 0.095 0.000 0.790 52 E CB 1.699 31.405 29.700 0.011 0.000 1.155 52 E HN 0.137 nan 8.360 nan 0.000 0.402 53 W N 2.059 123.420 121.300 0.102 0.000 3.118 53 W HA 0.688 5.357 4.660 0.016 0.000 0.328 53 W C -1.438 174.896 176.519 -0.308 0.000 1.239 53 W CA -0.958 56.349 57.345 -0.064 0.000 1.176 53 W CB 0.814 30.186 29.460 -0.148 0.000 1.433 53 W HN 0.415 nan 8.180 nan 0.000 0.562 54 I N 2.332 122.771 120.570 -0.219 0.000 2.647 54 I HA 0.347 4.525 4.170 0.012 0.000 0.295 54 I C -0.947 175.116 176.117 -0.089 0.000 1.078 54 I CA -0.669 60.344 61.300 -0.478 0.000 1.048 54 I CB 2.464 39.694 38.000 -1.283 0.000 1.239 54 I HN 0.629 nan 8.210 nan 0.000 0.421 55 Q N 6.079 125.952 119.800 0.122 0.000 2.456 55 Q HA 0.672 5.020 4.340 0.012 0.000 0.283 55 Q C -2.109 174.038 176.000 0.244 0.000 1.084 55 Q CA -0.799 55.110 55.803 0.177 0.000 0.801 55 Q CB 2.877 31.767 28.738 0.254 0.000 1.434 55 Q HN 0.464 nan 8.270 nan 0.000 0.419 56 V N 0.928 121.002 119.914 0.266 0.000 2.815 56 V HA 0.455 4.582 4.120 0.012 0.000 0.314 56 V C -1.619 174.572 176.094 0.161 0.000 1.064 56 V CA -0.432 62.002 62.300 0.225 0.000 0.952 56 V CB 1.986 33.950 31.823 0.235 0.000 1.020 56 V HN 0.964 nan 8.190 nan 0.000 0.439 57 D N 4.292 124.713 120.400 0.034 0.000 2.453 57 D HA 0.301 4.948 4.640 0.012 0.000 0.238 57 D C 0.798 176.928 176.300 -0.285 0.000 1.088 57 D CA -0.248 53.584 54.000 -0.279 0.000 0.854 57 D CB 1.338 42.014 40.800 -0.207 0.000 1.076 57 D HN 0.455 nan 8.370 nan 0.000 0.533 58 L N 3.098 124.134 121.223 -0.312 0.000 2.353 58 L HA 0.095 4.442 4.340 0.012 0.000 0.220 58 L C 1.976 178.718 176.870 -0.213 0.000 1.133 58 L CA 0.999 55.716 54.840 -0.205 0.000 0.798 58 L CB -0.256 41.715 42.059 -0.147 0.000 0.922 58 L HN 0.782 nan 8.230 nan 0.000 0.445 59 G N 0.235 108.864 108.800 -0.285 0.000 2.213 59 G HA2 -0.243 3.724 3.960 0.012 0.000 0.236 59 G HA3 -0.243 3.724 3.960 0.012 0.000 0.236 59 G C 0.179 174.978 174.900 -0.169 0.000 0.991 59 G CA 0.199 45.179 45.100 -0.200 0.000 0.629 59 G HN 0.367 nan 8.290 nan 0.000 0.517 60 L N -3.718 117.395 121.223 -0.184 0.000 3.118 60 L HA 0.631 4.978 4.340 0.012 0.000 0.269 60 L C -0.349 176.438 176.870 -0.138 0.000 0.984 60 L CA -1.628 53.130 54.840 -0.137 0.000 1.013 60 L CB 0.359 42.358 42.059 -0.101 0.000 1.521 60 L HN 0.002 nan 8.230 nan 0.000 0.400 61 L N 1.822 122.972 121.223 -0.120 0.000 2.514 61 L HA 0.382 4.729 4.340 0.012 0.000 0.280 61 L C 0.230 177.012 176.870 -0.147 0.000 1.223 61 L CA 0.222 54.984 54.840 -0.130 0.000 0.864 61 L CB 0.000 41.978 42.059 -0.135 0.000 1.118 61 L HN 0.579 nan 8.230 nan 0.000 0.494 62 R N 1.820 122.233 120.500 -0.145 0.000 2.781 62 R HA 0.444 4.791 4.340 0.012 0.000 0.269 62 R C -1.435 174.793 176.300 -0.119 0.000 1.025 62 R CA -0.928 55.098 56.100 -0.123 0.000 0.914 62 R CB 1.647 31.924 30.300 -0.038 0.000 1.236 62 R HN 0.178 nan 8.270 nan 0.000 0.465 63 F N 0.839 120.809 119.950 0.032 0.000 2.420 63 F HA 0.309 4.843 4.527 0.012 0.000 0.352 63 F C 0.380 176.223 175.800 0.072 0.000 1.108 63 F CA -0.307 57.726 58.000 0.054 0.000 1.162 63 F CB 1.174 40.199 39.000 0.041 0.000 1.118 63 F HN -0.062 nan 8.300 nan 0.000 0.510 64 V N 3.240 123.356 119.914 0.337 0.000 2.487 64 V HA 0.318 4.445 4.120 0.012 0.000 0.298 64 V C 0.361 176.585 176.094 0.218 0.000 1.028 64 V CA -0.385 62.080 62.300 0.276 0.000 0.860 64 V CB 1.612 33.662 31.823 0.379 0.000 0.991 64 V HN 0.910 nan 8.190 nan 0.000 0.427 65 T N 0.454 114.951 114.554 -0.095 0.000 2.955 65 T HA 0.700 5.057 4.350 0.012 0.000 0.251 65 T C 0.350 174.427 174.700 -1.039 0.000 1.002 65 T CA 0.522 62.415 62.100 -0.345 0.000 0.970 65 T CB 0.809 69.591 68.868 -0.143 0.000 1.091 65 T HN 1.194 nan 8.240 nan 0.000 0.495 66 A N 0.702 122.945 122.820 -0.962 0.000 2.544 66 A HA 0.716 5.044 4.320 0.012 0.000 0.291 66 A C -1.391 176.108 177.584 -0.142 0.000 1.055 66 A CA -0.382 51.161 52.037 -0.824 0.000 0.651 66 A CB 1.086 19.852 19.000 -0.390 0.000 1.296 66 A HN 1.145 nan 8.150 nan 0.000 0.431 67 V N -1.658 118.295 119.914 0.065 0.000 2.962 67 V HA 1.018 5.145 4.120 0.012 0.000 0.313 67 V C 0.029 176.328 176.094 0.342 0.000 1.099 67 V CA -0.006 62.478 62.300 0.307 0.000 0.971 67 V CB 1.643 33.617 31.823 0.252 0.000 1.028 67 V HN 2.078 nan 8.190 nan 0.000 0.430 68 G N 1.259 110.333 108.800 0.456 0.000 2.495 68 G HA2 0.752 4.719 3.960 0.012 0.000 0.318 68 G HA3 0.752 4.719 3.960 0.012 0.000 0.318 68 G C -0.392 174.684 174.900 0.295 0.000 1.257 68 G CA -0.013 45.310 45.100 0.371 0.000 0.962 68 G HN 1.488 nan 8.290 nan 0.000 0.483 69 T N -0.975 113.725 114.554 0.244 0.000 2.888 69 T HA 0.817 5.174 4.350 0.012 0.000 0.288 69 T C -0.491 174.332 174.700 0.205 0.000 1.063 69 T CA -0.729 61.501 62.100 0.217 0.000 1.010 69 T CB 2.394 71.338 68.868 0.127 0.000 1.214 69 T HN 0.539 nan 8.240 nan 0.000 0.533 70 Q N -1.199 118.727 119.800 0.210 0.000 2.590 70 Q HA 0.611 4.959 4.340 0.012 0.000 0.295 70 Q C -0.024 176.120 176.000 0.240 0.000 0.973 70 Q CA -1.123 54.799 55.803 0.198 0.000 0.768 70 Q CB 2.184 31.027 28.738 0.176 0.000 1.479 70 Q HN 1.018 nan 8.270 nan 0.000 0.419 71 G N -0.078 108.873 108.800 0.252 0.000 2.773 71 G HA2 0.847 4.814 3.960 0.012 0.000 0.186 71 G HA3 0.847 4.814 3.960 0.012 0.000 0.186 71 G C -1.147 173.929 174.900 0.293 0.000 1.411 71 G CA 0.034 45.328 45.100 0.324 0.000 1.054 71 G HN 0.675 nan 8.290 nan 0.000 0.579 72 A N -1.626 121.399 122.820 0.340 0.000 2.599 72 A HA 0.606 4.933 4.320 0.012 0.000 0.294 72 A C -1.411 176.404 177.584 0.384 0.000 1.055 72 A CA -0.581 51.652 52.037 0.326 0.000 0.683 72 A CB 0.714 19.926 19.000 0.353 0.000 1.278 72 A HN 0.590 nan 8.150 nan 0.000 0.412 73 I N 1.702 122.447 120.570 0.293 0.000 2.441 73 I HA 0.419 4.596 4.170 0.012 0.000 0.295 73 I C 0.824 177.125 176.117 0.306 0.000 0.994 73 I CA -0.651 60.818 61.300 0.282 0.000 1.144 73 I CB 2.208 40.305 38.000 0.161 0.000 1.314 73 I HN 0.719 nan 8.210 nan 0.000 0.445 74 S N 5.480 121.422 115.700 0.402 0.000 2.505 74 S HA 0.201 4.678 4.470 0.012 0.000 0.276 74 S C 0.943 175.644 174.600 0.169 0.000 1.274 74 S CA -0.675 57.757 58.200 0.388 0.000 1.053 74 S CB 1.155 64.687 63.200 0.552 0.000 0.919 74 S HN 0.531 nan 8.310 nan 0.000 0.490 75 K N 1.916 122.348 120.400 0.054 0.000 2.218 75 K HA -0.126 4.201 4.320 0.012 0.000 0.205 75 K C 1.429 178.059 176.600 0.051 0.000 1.046 75 K CA 1.415 57.713 56.287 0.019 0.000 0.933 75 K CB -0.098 32.377 32.500 -0.042 0.000 0.728 75 K HN 0.719 nan 8.250 nan 0.000 0.454 76 E N -0.750 119.507 120.200 0.095 0.000 2.038 76 E HA -0.048 4.309 4.350 0.012 0.000 0.190 76 E C 2.027 178.683 176.600 0.093 0.000 0.967 76 E CA 1.643 58.099 56.400 0.094 0.000 0.816 76 E CB -0.462 29.313 29.700 0.125 0.000 0.784 76 E HN 0.414 nan 8.360 nan 0.000 0.456 77 T N -1.706 112.924 114.554 0.126 0.000 3.044 77 T HA 0.136 4.493 4.350 0.012 0.000 0.250 77 T C 0.720 175.465 174.700 0.076 0.000 1.081 77 T CA 0.175 62.331 62.100 0.094 0.000 1.040 77 T CB 0.324 69.251 68.868 0.099 0.000 0.962 77 T HN -0.128 nan 8.240 nan 0.000 0.506 78 K N -0.033 120.425 120.400 0.097 0.000 3.547 78 K HA -0.113 4.214 4.320 0.012 0.000 0.309 78 K C -0.105 176.528 176.600 0.054 0.000 1.324 78 K CA 0.812 57.142 56.287 0.073 0.000 0.988 78 K CB -1.922 30.605 32.500 0.043 0.000 1.261 78 K HN 0.568 nan 8.250 nan 0.000 0.444 79 K N 1.621 122.051 120.400 0.049 0.000 2.382 79 K HA 0.098 4.425 4.320 0.012 0.000 0.275 79 K C 0.145 176.665 176.600 -0.133 0.000 1.009 79 K CA 0.344 56.573 56.287 -0.096 0.000 0.970 79 K CB 0.427 32.815 32.500 -0.187 0.000 0.934 79 K HN 0.025 nan 8.250 nan 0.000 0.479 80 K N 2.978 123.237 120.400 -0.235 0.000 2.213 80 K HA 0.255 4.582 4.320 0.012 0.000 0.270 80 K C -1.137 175.321 176.600 -0.237 0.000 1.002 80 K CA -0.463 55.782 56.287 -0.070 0.000 0.868 80 K CB 0.840 33.383 32.500 0.073 0.000 1.093 80 K HN 0.354 nan 8.250 nan 0.000 0.454 81 Y N 2.087 122.482 120.300 0.158 0.000 2.446 81 Y HA 0.429 4.988 4.550 0.015 0.000 0.345 81 Y C -0.664 175.383 175.900 0.245 0.000 0.984 81 Y CA -0.857 57.282 58.100 0.065 0.000 1.058 81 Y CB 1.614 40.051 38.460 -0.038 0.000 1.220 81 Y HN 0.523 nan 8.280 nan 0.000 0.455 82 Y N -1.172 119.272 120.300 0.239 0.000 2.521 82 Y HA 0.628 5.184 4.550 0.010 0.000 0.326 82 Y C -2.041 174.011 175.900 0.254 0.000 1.176 82 Y CA -1.672 56.557 58.100 0.215 0.000 1.079 82 Y CB 0.049 38.615 38.460 0.178 0.000 1.341 82 Y HN 0.301 nan 8.280 nan 0.000 0.456 83 V N 4.442 124.595 119.914 0.398 0.000 2.498 83 V HA 0.242 4.370 4.120 0.012 0.000 0.279 83 V C 0.641 177.018 176.094 0.471 0.000 1.048 83 V CA -0.413 62.133 62.300 0.409 0.000 0.967 83 V CB 1.392 33.426 31.823 0.351 0.000 0.988 83 V HN 0.961 nan 8.190 nan 0.000 0.473 84 K N 2.025 122.670 120.400 0.409 0.000 2.099 84 K HA 0.100 4.427 4.320 0.012 0.000 0.203 84 K C 0.727 177.516 176.600 0.315 0.000 1.047 84 K CA 1.068 57.566 56.287 0.351 0.000 0.963 84 K CB 0.303 32.941 32.500 0.229 0.000 0.759 84 K HN 0.839 nan 8.250 nan 0.000 0.451 85 T N -1.420 113.318 114.554 0.307 0.000 2.906 85 T HA 0.554 4.911 4.350 0.012 0.000 0.295 85 T C -0.993 173.945 174.700 0.396 0.000 1.075 85 T CA -0.912 61.335 62.100 0.244 0.000 1.005 85 T CB 1.539 70.480 68.868 0.122 0.000 1.136 85 T HN 0.235 nan 8.240 nan 0.000 0.498 86 Y N -1.583 118.877 120.300 0.266 0.000 2.641 86 Y HA 0.741 5.300 4.550 0.015 0.000 0.333 86 Y C -1.299 174.790 175.900 0.315 0.000 1.174 86 Y CA -1.416 56.852 58.100 0.279 0.000 1.057 86 Y CB 1.073 39.691 38.460 0.262 0.000 1.322 86 Y HN 0.759 nan 8.280 nan 0.000 0.457 87 K N 2.384 123.032 120.400 0.414 0.000 2.185 87 K HA 0.773 5.101 4.320 0.012 0.000 0.240 87 K C -1.237 175.615 176.600 0.419 0.000 0.983 87 K CA -0.944 55.545 56.287 0.337 0.000 0.873 87 K CB 2.272 34.881 32.500 0.181 0.000 1.118 87 K HN 0.694 nan 8.250 nan 0.000 0.441 88 I N 1.171 121.954 120.570 0.354 0.000 2.545 88 I HA 0.246 4.423 4.170 0.012 0.000 0.292 88 I C -1.088 175.105 176.117 0.128 0.000 1.040 88 I CA -0.921 60.517 61.300 0.230 0.000 1.068 88 I CB 2.184 40.296 38.000 0.188 0.000 1.251 88 I HN 0.420 nan 8.210 nan 0.000 0.424 89 D N 4.786 125.241 120.400 0.093 0.000 2.248 89 D HA 0.611 5.258 4.640 0.012 0.000 0.246 89 D C -0.679 175.823 176.300 0.336 0.000 1.027 89 D CA -0.116 53.981 54.000 0.160 0.000 0.853 89 D CB 2.618 43.442 40.800 0.040 0.000 1.243 89 D HN 0.283 nan 8.370 nan 0.000 0.462 90 V N -1.258 118.863 119.914 0.346 0.000 2.914 90 V HA 0.926 5.054 4.120 0.012 0.000 0.314 90 V C -0.371 175.750 176.094 0.046 0.000 1.084 90 V CA -0.696 61.763 62.300 0.266 0.000 0.963 90 V CB 2.004 33.896 31.823 0.114 0.000 1.025 90 V HN 0.453 nan 8.190 nan 0.000 0.432 91 S N 0.400 115.976 115.700 -0.208 0.000 2.541 91 S HA 0.531 5.008 4.470 0.012 0.000 0.271 91 S C 0.709 175.211 174.600 -0.163 0.000 1.133 91 S CA 0.145 58.057 58.200 -0.480 0.000 0.876 91 S CB 2.106 64.458 63.200 -1.413 0.000 1.105 91 S HN 1.808 nan 8.310 nan 0.000 0.470 92 S N 2.451 118.065 115.700 -0.143 0.000 2.478 92 S HA 0.019 4.497 4.470 0.012 0.000 0.222 92 S C 0.706 175.316 174.600 0.015 0.000 1.008 92 S CA 0.880 59.055 58.200 -0.041 0.000 0.928 92 S CB -0.487 62.676 63.200 -0.061 0.000 0.781 92 S HN 0.829 nan 8.310 nan 0.000 0.518 93 N N -0.115 118.524 118.700 -0.102 0.000 2.299 93 N HA 0.307 5.055 4.740 0.012 0.000 0.246 93 N C 0.959 176.260 175.510 -0.349 0.000 1.254 93 N CA 0.089 53.085 53.050 -0.089 0.000 0.879 93 N CB -0.116 38.303 38.487 -0.113 0.000 1.214 93 N HN 0.395 nan 8.380 nan 0.000 0.510 94 G N 0.283 108.574 108.800 -0.847 0.000 2.200 94 G HA2 -0.412 3.555 3.960 0.012 0.000 0.268 94 G HA3 -0.412 3.555 3.960 0.012 0.000 0.268 94 G C 0.555 174.952 174.900 -0.837 0.000 0.986 94 G CA 1.161 45.332 45.100 -1.549 0.000 0.677 94 G HN 0.611 nan 8.290 nan 0.000 0.532 95 E N -0.779 119.000 120.200 -0.702 0.000 2.520 95 E HA 0.068 4.425 4.350 0.012 0.000 0.201 95 E C -0.443 175.905 176.600 -0.420 0.000 0.894 95 E CA -0.074 56.106 56.400 -0.367 0.000 1.161 95 E CB 0.510 30.081 29.700 -0.215 0.000 1.137 95 E HN 0.255 nan 8.360 nan 0.000 0.510 96 D N 0.885 120.995 120.400 -0.483 0.000 2.339 96 D HA 0.148 4.795 4.640 0.012 0.000 0.241 96 D C -1.323 174.705 176.300 -0.454 0.000 1.183 96 D CA 0.046 53.855 54.000 -0.318 0.000 0.859 96 D CB 0.081 40.762 40.800 -0.198 0.000 1.067 96 D HN 0.125 nan 8.370 nan 0.000 0.484 97 W N 2.614 123.855 121.300 -0.097 0.000 2.496 97 W HA 0.463 5.130 4.660 0.011 0.000 0.327 97 W C 0.000 176.481 176.519 -0.063 0.000 1.086 97 W CA -0.789 56.500 57.345 -0.093 0.000 1.222 97 W CB 1.341 30.722 29.460 -0.131 0.000 1.304 97 W HN 0.098 nan 8.180 nan 0.000 0.547 98 I N 3.163 123.844 120.570 0.185 0.000 2.476 98 I HA 0.132 4.310 4.170 0.012 0.000 0.281 98 I C 0.006 176.179 176.117 0.094 0.000 1.040 98 I CA -0.940 60.419 61.300 0.097 0.000 1.094 98 I CB 0.632 38.656 38.000 0.039 0.000 1.219 98 I HN 0.318 nan 8.210 nan 0.000 0.450 99 T N 6.506 121.103 114.554 0.072 0.000 2.928 99 T HA 0.280 4.637 4.350 0.012 0.000 0.305 99 T C 0.857 175.569 174.700 0.021 0.000 1.035 99 T CA -0.006 62.124 62.100 0.050 0.000 1.145 99 T CB 0.535 69.421 68.868 0.029 0.000 0.963 99 T HN 0.266 nan 8.240 nan 0.000 0.545 100 I N 3.928 124.505 120.570 0.011 0.000 2.494 100 I HA 0.095 4.273 4.170 0.012 0.000 0.289 100 I C 0.860 176.949 176.117 -0.045 0.000 1.106 100 I CA 0.261 61.544 61.300 -0.028 0.000 1.369 100 I CB -0.030 37.934 38.000 -0.060 0.000 1.410 100 I HN 0.445 nan 8.210 nan 0.000 0.523 101 K N 5.665 126.045 120.400 -0.034 0.000 2.185 101 K HA 0.477 4.804 4.320 0.012 0.000 0.240 101 K C -0.390 176.188 176.600 -0.037 0.000 0.983 101 K CA -0.843 55.416 56.287 -0.047 0.000 0.873 101 K CB 1.749 34.234 32.500 -0.026 0.000 1.118 101 K HN 0.454 nan 8.250 nan 0.000 0.441 102 E N 0.737 120.908 120.200 -0.047 0.000 2.593 102 E HA 0.239 4.596 4.350 0.012 0.000 0.232 102 E C -0.707 175.882 176.600 -0.019 0.000 1.026 102 E CA -0.475 55.910 56.400 -0.026 0.000 0.772 102 E CB 0.395 30.071 29.700 -0.041 0.000 1.310 102 E HN 0.784 nan 8.360 nan 0.000 0.413 103 G N 4.561 113.357 108.800 -0.007 0.000 2.438 103 G HA2 -0.294 3.673 3.960 0.012 0.000 0.272 103 G HA3 -0.294 3.673 3.960 0.012 0.000 0.272 103 G C 0.042 174.935 174.900 -0.012 0.000 0.991 103 G CA 0.146 45.243 45.100 -0.006 0.000 1.348 103 G HN 0.765 nan 8.290 nan 0.000 0.483 104 N N -1.009 117.685 118.700 -0.011 0.000 2.708 104 N HA -0.203 4.545 4.740 0.012 0.000 0.249 104 N C 0.301 175.798 175.510 -0.021 0.000 1.097 104 N CA 2.298 55.340 53.050 -0.013 0.000 0.710 104 N CB -0.756 37.725 38.487 -0.010 0.000 1.032 104 N HN 1.528 nan 8.380 nan 0.000 0.551 105 K N -2.005 118.377 120.400 -0.031 0.000 2.690 105 K HA 0.400 4.728 4.320 0.012 0.000 0.264 105 K C -3.210 173.352 176.600 -0.063 0.000 1.040 105 K CA -1.370 54.893 56.287 -0.041 0.000 0.946 105 K CB 1.718 34.194 32.500 -0.040 0.000 1.268 105 K HN -0.320 nan 8.250 nan 0.000 0.473 106 P HA -0.169 nan 4.420 nan 0.000 0.255 106 P C -0.406 176.808 177.300 -0.143 0.000 1.141 106 P CA 0.077 63.130 63.100 -0.079 0.000 0.767 106 P CB 0.321 31.991 31.700 -0.049 0.000 0.726 107 V N 5.758 125.528 119.914 -0.240 0.000 2.446 107 V HA -0.021 4.106 4.120 0.012 0.000 0.276 107 V C 1.042 176.836 176.094 -0.499 0.000 1.030 107 V CA -0.059 61.966 62.300 -0.458 0.000 1.033 107 V CB 0.420 31.765 31.823 -0.797 0.000 0.993 107 V HN 0.404 nan 8.190 nan 0.000 0.477 108 L N 7.126 128.139 121.223 -0.350 0.000 2.389 108 L HA 0.471 4.819 4.340 0.012 0.000 0.265 108 L C -0.177 176.530 176.870 -0.273 0.000 1.167 108 L CA -0.237 54.468 54.840 -0.224 0.000 1.045 108 L CB -0.452 41.545 42.059 -0.103 0.000 1.351 108 L HN 0.441 nan 8.230 nan 0.000 0.419 109 F N 2.304 122.099 119.950 -0.257 0.000 2.623 109 F HA 0.028 4.563 4.527 0.013 0.000 0.383 109 F C 1.062 176.669 175.800 -0.321 0.000 1.077 109 F CA 0.327 58.107 58.000 -0.366 0.000 1.268 109 F CB 0.220 38.793 39.000 -0.712 0.000 1.053 109 F HN 0.443 nan 8.300 nan 0.000 0.571 110 Q N 2.990 122.823 119.800 0.056 0.000 2.293 110 Q HA 0.284 4.631 4.340 0.012 0.000 0.263 110 Q C 0.593 176.687 176.000 0.157 0.000 1.002 110 Q CA 0.129 55.983 55.803 0.085 0.000 0.910 110 Q CB 1.304 30.093 28.738 0.085 0.000 1.185 110 Q HN 0.919 nan 8.270 nan 0.000 0.401 111 G N 3.101 112.039 108.800 0.231 0.000 3.392 111 G HA2 0.206 4.173 3.960 0.012 0.000 0.188 111 G HA3 0.206 4.173 3.960 0.012 0.000 0.188 111 G C -0.246 174.820 174.900 0.275 0.000 1.485 111 G CA -0.534 44.790 45.100 0.374 0.000 0.943 111 G HN 0.551 nan 8.290 nan 0.000 0.627 112 N N -0.377 118.507 118.700 0.306 0.000 2.508 112 N HA 0.435 5.182 4.740 0.012 0.000 0.285 112 N C 0.531 176.106 175.510 0.108 0.000 1.144 112 N CA 0.249 53.408 53.050 0.181 0.000 0.978 112 N CB 1.569 40.172 38.487 0.192 0.000 1.180 112 N HN 0.475 nan 8.380 nan 0.000 0.484 113 T N -3.201 111.254 114.554 -0.165 0.000 3.043 113 T HA 0.230 4.587 4.350 0.012 0.000 0.272 113 T C -0.169 174.072 174.700 -0.765 0.000 0.990 113 T CA -0.365 61.581 62.100 -0.257 0.000 0.897 113 T CB -0.529 68.306 68.868 -0.055 0.000 1.111 113 T HN 0.679 nan 8.240 nan 0.000 0.529 114 N N 0.091 118.195 118.700 -0.993 0.000 3.243 114 N HA 0.525 5.273 4.740 0.012 0.000 0.280 114 N C -2.981 172.178 175.510 -0.584 0.000 1.545 114 N CA -1.717 50.829 53.050 -0.840 0.000 0.854 114 N CB 0.655 38.965 38.487 -0.294 0.000 1.612 114 N HN -0.181 nan 8.380 nan 0.000 0.577 115 P HA 0.163 nan 4.420 nan 0.000 0.268 115 P C 0.423 177.785 177.300 0.102 0.000 1.248 115 P CA 0.678 63.851 63.100 0.122 0.000 0.851 115 P CB 0.408 32.248 31.700 0.232 0.000 1.238 116 T N -5.440 109.140 114.554 0.043 0.000 2.990 116 T HA 0.144 4.501 4.350 0.012 0.000 0.249 116 T C 0.555 175.284 174.700 0.049 0.000 1.039 116 T CA 0.004 62.138 62.100 0.056 0.000 1.036 116 T CB -0.431 68.462 68.868 0.041 0.000 0.994 116 T HN -0.178 nan 8.240 nan 0.000 0.489 117 D N 1.696 122.112 120.400 0.027 0.000 2.313 117 D HA 0.428 5.075 4.640 0.012 0.000 0.247 117 D C -0.392 175.946 176.300 0.064 0.000 1.094 117 D CA -0.405 53.615 54.000 0.033 0.000 0.925 117 D CB 1.963 42.768 40.800 0.008 0.000 1.188 117 D HN 0.046 nan 8.370 nan 0.000 0.430 118 V N 1.934 121.890 119.914 0.070 0.000 2.432 118 V HA 0.230 4.357 4.120 0.012 0.000 0.275 118 V C 0.216 176.365 176.094 0.091 0.000 1.043 118 V CA -0.465 61.893 62.300 0.097 0.000 0.925 118 V CB 1.490 33.371 31.823 0.096 0.000 0.985 118 V HN 0.212 nan 8.190 nan 0.000 0.466 119 V N 6.043 126.031 119.914 0.123 0.000 2.443 119 V HA 0.358 4.486 4.120 0.012 0.000 0.293 119 V C -0.123 176.056 176.094 0.141 0.000 1.021 119 V CA -0.590 61.782 62.300 0.120 0.000 0.848 119 V CB 1.975 33.882 31.823 0.139 0.000 0.998 119 V HN 0.591 nan 8.190 nan 0.000 0.424 120 V N 4.395 124.359 119.914 0.082 0.000 2.465 120 V HA 0.706 4.833 4.120 0.012 0.000 0.279 120 V C 0.552 176.684 176.094 0.065 0.000 1.045 120 V CA -0.116 62.208 62.300 0.040 0.000 0.938 120 V CB 1.629 33.385 31.823 -0.112 0.000 0.986 120 V HN 0.974 nan 8.190 nan 0.000 0.467 121 A N 5.525 128.395 122.820 0.083 0.000 2.285 121 A HA 0.722 5.049 4.320 0.012 0.000 0.310 121 A C -0.709 176.910 177.584 0.057 0.000 1.266 121 A CA -0.476 51.634 52.037 0.122 0.000 0.832 121 A CB 1.089 20.174 19.000 0.142 0.000 1.163 121 A HN 0.616 nan 8.150 nan 0.000 0.499 122 V N 4.018 123.996 119.914 0.106 0.000 2.406 122 V HA 0.290 4.417 4.120 0.012 0.000 0.272 122 V C -0.181 176.100 176.094 0.312 0.000 1.043 122 V CA -0.440 61.882 62.300 0.037 0.000 0.915 122 V CB -0.004 31.827 31.823 0.013 0.000 0.988 122 V HN 0.649 nan 8.190 nan 0.000 0.466 123 F N 6.285 126.364 119.950 0.215 0.000 2.545 123 F HA 0.249 4.782 4.527 0.011 0.000 0.348 123 F C -0.725 175.177 175.800 0.170 0.000 1.163 123 F CA -2.449 55.719 58.000 0.280 0.000 1.331 123 F CB -0.529 38.609 39.000 0.229 0.000 1.138 123 F HN 0.352 nan 8.300 nan 0.000 0.602 124 P HA -0.148 nan 4.420 nan 0.000 0.216 124 P C -0.110 177.289 177.300 0.165 0.000 1.153 124 P CA 1.854 65.064 63.100 0.183 0.000 0.858 124 P CB 0.274 32.045 31.700 0.120 0.000 0.789 125 K N -1.666 118.864 120.400 0.215 0.000 2.443 125 K HA 0.457 4.784 4.320 0.012 0.000 0.251 125 K C -2.827 173.919 176.600 0.244 0.000 0.972 125 K CA -2.411 53.979 56.287 0.173 0.000 0.833 125 K CB 1.535 34.118 32.500 0.138 0.000 1.317 125 K HN -0.239 nan 8.250 nan 0.000 0.441 126 P HA 0.223 nan 4.420 nan 0.000 0.276 126 P C -0.885 176.592 177.300 0.295 0.000 1.230 126 P CA -0.126 63.090 63.100 0.195 0.000 0.776 126 P CB 0.524 32.233 31.700 0.015 0.000 0.888 127 L N 3.369 124.827 121.223 0.391 0.000 2.334 127 L HA 0.529 4.876 4.340 0.012 0.000 0.273 127 L C 0.185 177.241 176.870 0.309 0.000 1.013 127 L CA -0.890 54.145 54.840 0.324 0.000 0.816 127 L CB 1.545 43.778 42.059 0.291 0.000 1.278 127 L HN 0.209 nan 8.230 nan 0.000 0.431 128 I N 1.695 122.368 120.570 0.171 0.000 2.337 128 I HA 0.345 4.522 4.170 0.012 0.000 0.285 128 I C 0.058 176.178 176.117 0.005 0.000 1.041 128 I CA 0.208 61.514 61.300 0.010 0.000 1.199 128 I CB 1.459 39.397 38.000 -0.104 0.000 1.370 128 I HN 0.607 nan 8.210 nan 0.000 0.470 129 T N 4.355 118.915 114.554 0.010 0.000 2.618 129 T HA 0.473 4.830 4.350 0.012 0.000 0.293 129 T C 0.349 175.033 174.700 -0.027 0.000 1.093 129 T CA -0.333 61.772 62.100 0.008 0.000 1.061 129 T CB 2.018 70.922 68.868 0.060 0.000 1.498 129 T HN 0.687 nan 8.240 nan 0.000 0.494 130 R N -1.308 119.174 120.500 -0.030 0.000 2.769 130 R HA 0.342 4.689 4.340 0.012 0.000 0.191 130 R C -0.890 175.243 176.300 -0.279 0.000 0.881 130 R CA -0.045 55.954 56.100 -0.168 0.000 1.133 130 R CB 0.475 30.636 30.300 -0.231 0.000 1.607 130 R HN 0.435 nan 8.270 nan 0.000 0.613 131 F N 1.577 121.508 119.950 -0.031 0.000 2.436 131 F HA 0.490 5.023 4.527 0.010 0.000 0.340 131 F C -0.335 175.553 175.800 0.147 0.000 1.113 131 F CA -0.808 57.223 58.000 0.050 0.000 1.022 131 F CB 2.219 41.210 39.000 -0.016 0.000 1.128 131 F HN -0.318 nan 8.300 nan 0.000 0.466 132 V N 4.393 124.508 119.914 0.334 0.000 2.444 132 V HA 0.500 4.627 4.120 0.012 0.000 0.294 132 V C -0.473 175.759 176.094 0.230 0.000 1.022 132 V CA -0.869 61.598 62.300 0.278 0.000 0.850 132 V CB 1.768 33.724 31.823 0.223 0.000 0.992 132 V HN 0.718 nan 8.190 nan 0.000 0.426 133 R N 5.584 126.190 120.500 0.178 0.000 2.393 133 R HA 0.657 5.004 4.340 0.012 0.000 0.315 133 R C -1.296 174.986 176.300 -0.029 0.000 0.952 133 R CA -0.603 55.495 56.100 -0.004 0.000 0.842 133 R CB 1.237 31.356 30.300 -0.302 0.000 1.163 133 R HN 0.686 nan 8.270 nan 0.000 0.450 134 I N 4.450 124.963 120.570 -0.095 0.000 2.365 134 I HA 0.257 4.434 4.170 0.012 0.000 0.291 134 I C -0.054 176.093 176.117 0.050 0.000 1.004 134 I CA -0.484 60.767 61.300 -0.081 0.000 1.311 134 I CB 1.566 39.344 38.000 -0.370 0.000 1.401 134 I HN 0.472 nan 8.210 nan 0.000 0.491 135 K N 6.925 127.435 120.400 0.183 0.000 2.579 135 K HA 0.371 4.699 4.320 0.012 0.000 0.225 135 K C -2.619 174.192 176.600 0.353 0.000 0.992 135 K CA -1.770 54.669 56.287 0.253 0.000 1.018 135 K CB 1.218 33.842 32.500 0.206 0.000 1.249 135 K HN 0.190 nan 8.250 nan 0.000 0.489 136 P HA -0.159 nan 4.420 nan 0.000 0.261 136 P C -0.115 177.533 177.300 0.579 0.000 1.173 136 P CA 0.467 63.838 63.100 0.452 0.000 0.760 136 P CB 0.984 32.856 31.700 0.286 0.000 0.783 137 A N 2.853 126.002 122.820 0.550 0.000 2.026 137 A HA 0.297 4.625 4.320 0.012 0.000 0.201 137 A C 0.651 178.310 177.584 0.126 0.000 1.318 137 A CA 1.230 53.508 52.037 0.401 0.000 0.857 137 A CB -0.055 19.109 19.000 0.273 0.000 0.939 137 A HN 0.541 nan 8.150 nan 0.000 0.476 138 T N -3.835 110.789 114.554 0.117 0.000 2.868 138 T HA 0.601 4.959 4.350 0.012 0.000 0.306 138 T C -1.010 173.716 174.700 0.044 0.000 1.224 138 T CA -0.289 61.601 62.100 -0.351 0.000 1.012 138 T CB 1.322 70.057 68.868 -0.221 0.000 1.221 138 T HN 1.167 nan 8.240 nan 0.000 0.499 139 W N -0.406 120.882 121.300 -0.020 0.000 2.982 139 W HA 0.786 5.457 4.660 0.017 0.000 0.344 139 W C -1.668 174.728 176.519 -0.205 0.000 1.215 139 W CA -0.923 56.372 57.345 -0.082 0.000 1.182 139 W CB 0.686 30.107 29.460 -0.065 0.000 1.437 139 W HN 0.838 nan 8.180 nan 0.000 0.570 140 E N 0.580 120.692 120.200 -0.145 0.000 2.176 140 E HA 0.585 4.942 4.350 0.012 0.000 0.267 140 E C 0.498 176.971 176.600 -0.211 0.000 0.893 140 E CA 0.423 56.616 56.400 -0.345 0.000 0.761 140 E CB 1.635 30.808 29.700 -0.878 0.000 1.133 140 E HN 0.661 nan 8.360 nan 0.000 0.409 141 T N 1.645 116.136 114.554 -0.104 0.000 12.892 141 T HA -0.226 4.131 4.350 0.012 0.000 0.418 141 T C 0.621 175.383 174.700 0.103 0.000 1.450 141 T CA 1.538 63.566 62.100 -0.120 0.000 2.382 141 T CB -1.572 67.023 68.868 -0.455 0.000 2.816 141 T HN 0.985 nan 8.240 nan 0.000 0.702 142 G N -0.403 108.547 108.800 0.251 0.000 2.495 142 G HA2 0.594 4.561 3.960 0.012 0.000 0.294 142 G HA3 0.594 4.561 3.960 0.012 0.000 0.294 142 G C -1.861 172.916 174.900 -0.206 0.000 1.397 142 G CA -0.799 44.364 45.100 0.106 0.000 0.790 142 G HN 0.541 nan 8.290 nan 0.000 0.486 143 I N 1.682 121.838 120.570 -0.690 0.000 2.301 143 I HA 0.510 4.688 4.170 0.012 0.000 0.292 143 I C 0.203 175.950 176.117 -0.617 0.000 1.046 143 I CA -0.236 60.642 61.300 -0.704 0.000 1.282 143 I CB 1.333 38.737 38.000 -0.994 0.000 1.409 143 I HN 0.315 nan 8.210 nan 0.000 0.484 144 S N 7.709 123.237 115.700 -0.287 0.000 2.540 144 S HA 0.798 5.276 4.470 0.012 0.000 0.275 144 S C -0.852 173.823 174.600 0.125 0.000 1.123 144 S CA -0.622 57.484 58.200 -0.155 0.000 0.907 144 S CB 1.411 64.583 63.200 -0.047 0.000 1.081 144 S HN 0.543 nan 8.310 nan 0.000 0.476 145 M N 2.993 122.766 119.600 0.288 0.000 2.470 145 M HA 0.535 5.022 4.480 0.012 0.000 0.285 145 M C -1.153 175.388 176.300 0.402 0.000 1.213 145 M CA -0.567 54.948 55.300 0.359 0.000 0.901 145 M CB 2.816 35.637 32.600 0.369 0.000 1.718 145 M HN 0.593 nan 8.290 nan 0.000 0.469 146 R N 1.494 122.203 120.500 0.349 0.000 2.651 146 R HA 0.844 5.191 4.340 0.012 0.000 0.278 146 R C -1.609 174.907 176.300 0.360 0.000 1.010 146 R CA -0.546 55.742 56.100 0.314 0.000 0.896 146 R CB 2.541 32.967 30.300 0.210 0.000 1.211 146 R HN 0.643 nan 8.270 nan 0.000 0.456 147 F N -0.896 119.079 119.950 0.043 0.000 2.831 147 F HA 0.770 5.304 4.527 0.012 0.000 0.318 147 F C -1.446 174.342 175.800 -0.020 0.000 1.174 147 F CA -1.100 56.912 58.000 0.020 0.000 0.918 147 F CB 1.573 40.565 39.000 -0.013 0.000 1.364 147 F HN 0.389 nan 8.300 nan 0.000 0.475 148 E N 0.391 120.616 120.200 0.041 0.000 2.372 148 E HA 0.662 5.020 4.350 0.012 0.000 0.279 148 E C -2.290 174.226 176.600 -0.140 0.000 0.946 148 E CA -0.692 55.569 56.400 -0.232 0.000 0.769 148 E CB 2.422 31.913 29.700 -0.348 0.000 1.230 148 E HN 0.718 nan 8.360 nan 0.000 0.442 149 V N 3.885 123.658 119.914 -0.235 0.000 2.581 149 V HA 0.539 4.666 4.120 0.012 0.000 0.303 149 V C -0.883 175.017 176.094 -0.324 0.000 1.041 149 V CA -0.556 61.686 62.300 -0.096 0.000 0.907 149 V CB 1.031 32.894 31.823 0.067 0.000 0.994 149 V HN 0.631 nan 8.190 nan 0.000 0.442 150 Y N 1.898 122.196 120.300 -0.002 0.000 2.468 150 Y HA 0.893 5.451 4.550 0.014 0.000 0.342 150 Y C 0.772 176.650 175.900 -0.036 0.000 1.021 150 Y CA 0.306 58.386 58.100 -0.034 0.000 1.079 150 Y CB 2.404 40.823 38.460 -0.068 0.000 1.226 150 Y HN 0.888 nan 8.280 nan 0.000 0.460 151 G N -0.406 108.481 108.800 0.146 0.000 2.600 151 G HA2 0.410 4.378 3.960 0.012 0.000 0.103 151 G HA3 0.410 4.378 3.960 0.012 0.000 0.103 151 G C -1.238 173.733 174.900 0.119 0.000 1.090 151 G CA -0.088 45.085 45.100 0.121 0.000 1.090 151 G HN 1.335 nan 8.290 nan 0.000 0.500 152 c N -2.053 116.646 118.600 0.164 0.000 3.176 152 c HA 0.756 5.333 4.570 0.012 0.000 0.343 152 c C -0.891 173.308 174.090 0.181 0.000 1.332 152 c CA -1.277 55.143 56.329 0.152 0.000 1.200 152 c CB 0.778 43.371 42.510 0.138 0.000 1.440 152 c HN 0.889 nan 8.230 nan 0.000 0.458 153 K N 1.078 121.552 120.400 0.123 0.000 2.436 153 K HA 0.527 4.854 4.320 0.012 0.000 0.275 153 K C 0.044 176.729 176.600 0.142 0.000 0.999 153 K CA 0.072 56.406 56.287 0.079 0.000 0.980 153 K CB 0.123 32.651 32.500 0.046 0.000 0.919 153 K HN 0.613 nan 8.250 nan 0.000 0.484 154 I N 1.446 122.004 120.570 -0.021 0.000 2.692 154 I HA -0.040 4.137 4.170 0.012 0.000 0.284 154 I C 0.986 177.141 176.117 0.064 0.000 1.159 154 I CA 0.562 61.784 61.300 -0.130 0.000 1.423 154 I CB 0.989 38.767 38.000 -0.371 0.000 1.380 154 I HN 0.522 nan 8.210 nan 0.000 0.580 155 T N 0.000 114.680 114.554 0.210 0.000 3.816 155 T HA 0.000 4.357 4.350 0.012 0.000 0.228 155 T CA 0.000 62.198 62.100 0.164 0.000 1.349 155 T CB 0.000 68.990 68.868 0.204 0.000 0.612 155 T HN 0.000 nan 8.240 nan 0.000 0.658