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 1thn_1_A DATA FIRST_RESID 2 DATA SEQUENCE RNEMHLQFSA RSENESFARV TVAAFVAQLD PTMDELTEIK TVVSEAVTNA DATA SEQUENCE IIHGYNNDPN GIVSISVIIE DGVVHLTVRD EGVGIPDIEE ARQPLFTTKP DATA SEQUENCE ELERSGMGFT IMENFMDEVI VESEVNKGTT VYLKKH 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 0.000 176.340 176.300 0.066 0.000 0.893 2 R CA 0.000 56.139 56.100 0.064 0.000 0.921 2 R CB 0.000 30.339 30.300 0.065 0.000 0.687 3 N N 0.826 119.589 118.700 0.104 0.000 4.383 3 N HA 0.194 4.933 4.740 -0.001 0.000 0.183 3 N C -2.218 173.450 175.510 0.263 0.000 1.040 3 N CA -0.267 52.875 53.050 0.153 0.000 1.126 3 N CB 0.881 39.421 38.487 0.088 0.000 1.593 3 N HN 0.657 nan 8.380 nan 0.000 0.856 4 E N 3.253 123.575 120.200 0.204 0.000 2.392 4 E HA 0.707 5.056 4.350 -0.001 0.000 0.269 4 E C -1.231 175.164 176.600 -0.343 0.000 0.924 4 E CA -0.925 55.471 56.400 -0.007 0.000 0.784 4 E CB 2.516 32.167 29.700 -0.081 0.000 1.292 4 E HN 0.451 nan 8.360 nan 0.000 0.447 5 M N 1.552 120.685 119.600 -0.778 0.000 2.465 5 M HA 0.349 4.828 4.480 -0.001 0.000 0.284 5 M C -2.274 173.509 176.300 -0.861 0.000 1.212 5 M CA -0.524 54.239 55.300 -0.896 0.000 0.910 5 M CB 2.513 34.309 32.600 -1.340 0.000 1.725 5 M HN 0.772 nan 8.290 nan 0.000 0.477 6 H N 3.457 122.415 119.070 -0.186 0.000 2.806 6 H HA 0.719 5.274 4.556 -0.001 0.000 0.367 6 H C -1.676 173.614 175.328 -0.064 0.000 1.136 6 H CA -0.719 55.266 56.048 -0.105 0.000 1.178 6 H CB 2.367 32.092 29.762 -0.061 0.000 1.718 6 H HN 0.683 nan 8.280 nan 0.000 0.540 7 L N 2.478 123.758 121.223 0.095 0.000 2.482 7 L HA 0.357 4.696 4.340 -0.001 0.000 0.269 7 L C -1.117 175.855 176.870 0.170 0.000 0.967 7 L CA -0.338 54.575 54.840 0.121 0.000 0.851 7 L CB 1.876 43.986 42.059 0.086 0.000 1.242 7 L HN 0.556 nan 8.230 nan 0.000 0.404 8 Q N 4.434 124.326 119.800 0.152 0.000 2.248 8 Q HA 0.880 5.219 4.340 -0.001 0.000 0.263 8 Q C -1.249 174.876 176.000 0.209 0.000 1.007 8 Q CA -0.275 55.558 55.803 0.050 0.000 0.877 8 Q CB 2.374 31.111 28.738 -0.001 0.000 1.315 8 Q HN 0.582 nan 8.270 nan 0.000 0.454 9 F N -3.377 116.625 119.950 0.087 0.000 2.807 9 F HA 0.623 5.149 4.527 -0.001 0.000 0.316 9 F C -0.996 174.849 175.800 0.075 0.000 1.162 9 F CA -1.311 56.751 58.000 0.104 0.000 0.910 9 F CB 0.699 39.804 39.000 0.176 0.000 1.314 9 F HN 0.339 nan 8.300 nan 0.000 0.454 10 S N 0.407 116.296 115.700 0.315 0.000 2.576 10 S HA 0.529 4.998 4.470 -0.001 0.000 0.276 10 S C 0.379 175.142 174.600 0.271 0.000 1.339 10 S CA -0.072 58.230 58.200 0.170 0.000 1.039 10 S CB 1.212 64.486 63.200 0.122 0.000 0.902 10 S HN 0.992 nan 8.310 nan 0.000 0.516 11 A N 4.029 126.923 122.820 0.124 0.000 3.046 11 A HA 0.229 4.548 4.320 -0.001 0.000 0.259 11 A C 0.359 178.037 177.584 0.157 0.000 1.843 11 A CA -0.098 52.045 52.037 0.176 0.000 1.451 11 A CB -0.547 18.547 19.000 0.157 0.000 1.025 11 A HN 0.684 nan 8.150 nan 0.000 0.625 12 R N 0.287 120.903 120.500 0.194 0.000 2.561 12 R HA 0.311 4.650 4.340 -0.001 0.000 0.297 12 R C 1.097 177.466 176.300 0.115 0.000 0.969 12 R CA 0.114 56.285 56.100 0.118 0.000 0.879 12 R CB 1.588 31.941 30.300 0.089 0.000 1.178 12 R HN 0.506 nan 8.270 nan 0.000 0.445 13 S N 0.990 116.733 115.700 0.072 0.000 2.440 13 S HA -0.172 4.297 4.470 -0.001 0.000 0.238 13 S C 1.136 175.753 174.600 0.029 0.000 1.010 13 S CA 1.049 59.279 58.200 0.049 0.000 0.972 13 S CB -0.088 63.128 63.200 0.028 0.000 0.774 13 S HN 0.604 nan 8.310 nan 0.000 0.501 14 E N 2.038 122.255 120.200 0.028 0.000 2.333 14 E HA 0.005 4.355 4.350 -0.001 0.000 0.198 14 E C 1.128 177.735 176.600 0.011 0.000 1.007 14 E CA 0.835 57.243 56.400 0.013 0.000 0.845 14 E CB -0.169 29.533 29.700 0.005 0.000 0.766 14 E HN 0.610 nan 8.360 nan 0.000 0.507 15 N N -0.144 118.564 118.700 0.013 0.000 2.236 15 N HA 0.014 4.753 4.740 -0.001 0.000 0.196 15 N C 0.820 176.252 175.510 -0.131 0.000 1.114 15 N CA 0.121 53.169 53.050 -0.004 0.000 0.859 15 N CB 0.393 38.868 38.487 -0.020 0.000 0.982 15 N HN 0.223 nan 8.380 nan 0.000 0.493 16 E N 0.618 120.763 120.200 -0.091 0.000 2.106 16 E HA -0.086 4.264 4.350 -0.001 0.000 0.192 16 E C 1.448 177.988 176.600 -0.100 0.000 0.984 16 E CA 0.749 57.080 56.400 -0.115 0.000 0.806 16 E CB 0.109 29.794 29.700 -0.025 0.000 0.750 16 E HN 0.164 nan 8.360 nan 0.000 0.458 17 S N 0.256 115.934 115.700 -0.038 0.000 2.387 17 S HA -0.137 4.332 4.470 -0.001 0.000 0.226 17 S C 1.762 176.348 174.600 -0.023 0.000 1.026 17 S CA 0.668 58.855 58.200 -0.021 0.000 0.972 17 S CB -0.259 62.947 63.200 0.009 0.000 0.814 17 S HN 0.340 nan 8.310 nan 0.000 0.477 18 F N 2.560 122.430 119.950 -0.133 0.000 2.134 18 F HA 0.087 4.614 4.527 -0.001 0.000 0.299 18 F C 2.156 177.854 175.800 -0.171 0.000 1.097 18 F CA 1.275 59.194 58.000 -0.135 0.000 1.264 18 F CB -0.982 37.930 39.000 -0.147 0.000 1.001 18 F HN 0.244 nan 8.300 nan 0.000 0.479 19 A N 0.904 123.351 122.820 -0.621 0.000 1.929 19 A HA -0.080 4.240 4.320 -0.001 0.000 0.216 19 A C 2.380 179.735 177.584 -0.382 0.000 1.176 19 A CA 1.218 52.828 52.037 -0.712 0.000 0.628 19 A CB -0.651 17.882 19.000 -0.777 0.000 0.816 19 A HN 0.442 nan 8.150 nan 0.000 0.444 20 R N -0.504 119.854 120.500 -0.237 0.000 2.073 20 R HA -0.104 4.235 4.340 -0.001 0.000 0.234 20 R C 2.068 178.296 176.300 -0.120 0.000 1.134 20 R CA 1.618 57.642 56.100 -0.126 0.000 0.952 20 R CB -0.644 29.613 30.300 -0.072 0.000 0.850 20 R HN 0.404 nan 8.270 nan 0.000 0.433 21 V N 0.678 120.510 119.914 -0.137 0.000 2.295 21 V HA -0.240 3.879 4.120 -0.001 0.000 0.246 21 V C 2.263 178.287 176.094 -0.116 0.000 1.049 21 V CA 2.266 64.507 62.300 -0.097 0.000 1.024 21 V CB -0.741 31.045 31.823 -0.062 0.000 0.648 21 V HN 0.419 nan 8.190 nan 0.000 0.447 22 T N 0.487 114.899 114.554 -0.236 0.000 2.635 22 T HA -0.222 4.128 4.350 -0.001 0.000 0.267 22 T C 1.940 176.584 174.700 -0.093 0.000 1.040 22 T CA 1.923 63.894 62.100 -0.215 0.000 1.156 22 T CB -0.477 68.117 68.868 -0.457 0.000 0.863 22 T HN 0.296 nan 8.240 nan 0.000 0.430 23 V N 1.777 121.623 119.914 -0.112 0.000 2.392 23 V HA -0.192 3.928 4.120 -0.001 0.000 0.249 23 V C 2.888 179.001 176.094 0.032 0.000 1.059 23 V CA 1.677 63.959 62.300 -0.030 0.000 1.051 23 V CB -1.335 30.466 31.823 -0.036 0.000 0.658 23 V HN 0.574 nan 8.190 nan 0.000 0.455 24 A N 0.137 122.957 122.820 -0.001 0.000 1.873 24 A HA -0.059 4.260 4.320 -0.001 0.000 0.215 24 A C 2.461 180.059 177.584 0.024 0.000 1.186 24 A CA 1.964 54.007 52.037 0.009 0.000 0.616 24 A CB -0.896 18.096 19.000 -0.013 0.000 0.823 24 A HN 0.566 nan 8.150 nan 0.000 0.442 25 A N -1.436 121.398 122.820 0.023 0.000 1.940 25 A HA -0.116 4.203 4.320 -0.001 0.000 0.219 25 A C 2.052 179.664 177.584 0.047 0.000 1.176 25 A CA 1.678 53.730 52.037 0.026 0.000 0.631 25 A CB -0.708 18.308 19.000 0.026 0.000 0.814 25 A HN 0.687 nan 8.150 nan 0.000 0.446 26 F N 0.102 120.026 119.950 -0.043 0.000 2.325 26 F HA -0.040 4.486 4.527 -0.001 0.000 0.299 26 F C 1.957 177.737 175.800 -0.033 0.000 1.090 26 F CA 1.352 59.330 58.000 -0.037 0.000 1.392 26 F CB 0.186 39.160 39.000 -0.043 0.000 1.053 26 F HN 0.021 nan 8.300 nan 0.000 0.521 27 V N 0.086 120.056 119.914 0.093 0.000 2.871 27 V HA -0.138 3.982 4.120 -0.001 0.000 0.256 27 V C 2.637 178.691 176.094 -0.067 0.000 1.082 27 V CA 1.125 63.437 62.300 0.019 0.000 1.105 27 V CB -1.163 30.690 31.823 0.050 0.000 0.713 27 V HN 0.416 nan 8.190 nan 0.000 0.473 28 A N 1.212 123.992 122.820 -0.067 0.000 1.997 28 A HA -0.346 3.973 4.320 -0.001 0.000 0.221 28 A C 2.207 179.728 177.584 -0.106 0.000 1.172 28 A CA 2.221 54.215 52.037 -0.073 0.000 0.645 28 A CB -0.592 18.372 19.000 -0.059 0.000 0.813 28 A HN 0.792 nan 8.150 nan 0.000 0.454 29 Q N -0.448 119.245 119.800 -0.179 0.000 2.449 29 Q HA -0.069 4.270 4.340 -0.001 0.000 0.214 29 Q C 1.110 177.029 176.000 -0.135 0.000 0.986 29 Q CA 1.393 57.080 55.803 -0.194 0.000 0.893 29 Q CB -0.522 28.019 28.738 -0.328 0.000 0.940 29 Q HN 0.647 nan 8.270 nan 0.000 0.477 30 L N 0.833 121.992 121.223 -0.107 0.000 2.741 30 L HA 0.153 4.492 4.340 -0.001 0.000 0.237 30 L C -0.090 176.749 176.870 -0.052 0.000 1.178 30 L CA -0.339 54.459 54.840 -0.071 0.000 0.973 30 L CB -0.005 42.020 42.059 -0.057 0.000 1.255 30 L HN 0.195 nan 8.230 nan 0.000 0.498 31 D N 1.695 122.063 120.400 -0.054 0.000 2.686 31 D HA -0.120 4.520 4.640 -0.001 0.000 0.235 31 D C -1.965 174.314 176.300 -0.035 0.000 1.160 31 D CA 0.218 54.194 54.000 -0.041 0.000 0.645 31 D CB -0.008 40.771 40.800 -0.035 0.000 1.039 31 D HN 0.261 nan 8.370 nan 0.000 0.423 32 P HA 0.271 nan 4.420 nan 0.000 0.287 32 P C 0.063 177.342 177.300 -0.035 0.000 1.270 32 P CA -0.406 62.674 63.100 -0.034 0.000 0.844 32 P CB 1.197 32.876 31.700 -0.034 0.000 1.068 33 T N -0.815 113.716 114.554 -0.038 0.000 2.770 33 T HA 0.190 4.540 4.350 -0.001 0.000 0.281 33 T C 1.624 176.295 174.700 -0.048 0.000 0.981 33 T CA -0.726 61.350 62.100 -0.041 0.000 0.955 33 T CB 0.091 68.934 68.868 -0.042 0.000 1.060 33 T HN 0.161 nan 8.240 nan 0.000 0.531 34 M N 0.161 119.733 119.600 -0.047 0.000 2.476 34 M HA 0.050 4.529 4.480 -0.001 0.000 0.262 34 M C 1.207 177.462 176.300 -0.075 0.000 1.079 34 M CA 0.897 56.167 55.300 -0.051 0.000 1.104 34 M CB -1.676 30.899 32.600 -0.041 0.000 1.409 34 M HN 0.654 nan 8.290 nan 0.000 0.467 35 D N 0.406 120.755 120.400 -0.086 0.000 2.149 35 D HA -0.074 4.565 4.640 -0.001 0.000 0.206 35 D C 1.997 178.203 176.300 -0.156 0.000 0.967 35 D CA 1.007 54.930 54.000 -0.129 0.000 0.848 35 D CB 0.186 40.919 40.800 -0.111 0.000 0.998 35 D HN 0.414 nan 8.370 nan 0.000 0.474 36 E N 0.192 120.326 120.200 -0.109 0.000 2.047 36 E HA -0.107 4.242 4.350 -0.001 0.000 0.191 36 E C 1.979 178.528 176.600 -0.085 0.000 0.987 36 E CA 0.279 56.620 56.400 -0.099 0.000 0.799 36 E CB 0.014 29.675 29.700 -0.064 0.000 0.752 36 E HN 0.150 nan 8.360 nan 0.000 0.449 37 L N 1.132 122.315 121.223 -0.066 0.000 2.042 37 L HA -0.158 4.182 4.340 -0.001 0.000 0.210 37 L C 2.181 179.022 176.870 -0.048 0.000 1.076 37 L CA 1.850 56.661 54.840 -0.047 0.000 0.749 37 L CB -1.025 41.010 42.059 -0.039 0.000 0.893 37 L HN 0.215 nan 8.230 nan 0.000 0.432 38 T N -1.089 113.422 114.554 -0.072 0.000 2.942 38 T HA -0.109 4.240 4.350 -0.001 0.000 0.265 38 T C 1.705 176.365 174.700 -0.067 0.000 1.062 38 T CA 0.801 62.865 62.100 -0.060 0.000 1.139 38 T CB 0.077 68.902 68.868 -0.072 0.000 0.883 38 T HN 0.372 nan 8.240 nan 0.000 0.468 39 E N 0.909 120.999 120.200 -0.183 0.000 2.017 39 E HA -0.059 4.291 4.350 -0.001 0.000 0.193 39 E C 2.159 178.798 176.600 0.065 0.000 0.997 39 E CA 0.988 57.244 56.400 -0.240 0.000 0.804 39 E CB -0.260 29.186 29.700 -0.424 0.000 0.757 39 E HN 0.404 nan 8.360 nan 0.000 0.448 40 I N 1.106 121.684 120.570 0.012 0.000 2.194 40 I HA -0.335 3.835 4.170 -0.001 0.000 0.246 40 I C 2.381 178.529 176.117 0.051 0.000 1.093 40 I CA 1.354 62.679 61.300 0.041 0.000 1.355 40 I CB -0.192 37.817 38.000 0.014 0.000 1.046 40 I HN 0.076 nan 8.210 nan 0.000 0.413 41 K N -0.045 120.375 120.400 0.034 0.000 2.057 41 K HA -0.135 4.185 4.320 -0.001 0.000 0.207 41 K C 2.040 178.670 176.600 0.050 0.000 1.049 41 K CA 1.896 58.199 56.287 0.026 0.000 0.931 41 K CB -0.163 32.342 32.500 0.009 0.000 0.714 41 K HN 0.319 nan 8.250 nan 0.000 0.440 42 T N 0.581 115.197 114.554 0.103 0.000 2.857 42 T HA -0.064 4.285 4.350 -0.001 0.000 0.266 42 T C 1.888 176.651 174.700 0.105 0.000 1.048 42 T CA 0.724 62.904 62.100 0.132 0.000 1.139 42 T CB -0.016 69.013 68.868 0.269 0.000 0.874 42 T HN -0.063 nan 8.240 nan 0.000 0.455 43 V N 1.325 121.329 119.914 0.151 0.000 2.626 43 V HA -0.101 4.019 4.120 -0.001 0.000 0.252 43 V C 2.501 178.612 176.094 0.029 0.000 1.067 43 V CA 1.120 63.471 62.300 0.084 0.000 1.081 43 V CB -0.352 31.552 31.823 0.135 0.000 0.686 43 V HN 0.328 nan 8.190 nan 0.000 0.468 44 V N 0.287 120.222 119.914 0.036 0.000 2.407 44 V HA -0.142 3.977 4.120 -0.001 0.000 0.245 44 V C 2.515 178.615 176.094 0.011 0.000 1.041 44 V CA 1.885 64.197 62.300 0.020 0.000 1.040 44 V CB -0.407 31.425 31.823 0.015 0.000 0.671 44 V HN 0.718 nan 8.190 nan 0.000 0.455 45 S N -0.291 115.413 115.700 0.006 0.000 2.383 45 S HA -0.191 4.278 4.470 -0.001 0.000 0.227 45 S C 1.815 176.406 174.600 -0.013 0.000 1.026 45 S CA 1.063 59.264 58.200 0.000 0.000 0.981 45 S CB -0.379 62.820 63.200 -0.001 0.000 0.818 45 S HN 0.533 nan 8.310 nan 0.000 0.472 46 E N 2.385 122.564 120.200 -0.035 0.000 2.033 46 E HA -0.128 4.221 4.350 -0.001 0.000 0.199 46 E C 2.495 179.035 176.600 -0.099 0.000 1.011 46 E CA 1.617 57.968 56.400 -0.083 0.000 0.815 46 E CB -0.963 28.659 29.700 -0.130 0.000 0.755 46 E HN 0.608 nan 8.360 nan 0.000 0.451 47 A N 0.794 123.557 122.820 -0.094 0.000 1.933 47 A HA -0.118 4.201 4.320 -0.001 0.000 0.218 47 A C 2.641 180.210 177.584 -0.025 0.000 1.175 47 A CA 1.516 53.500 52.037 -0.088 0.000 0.628 47 A CB -0.551 18.413 19.000 -0.061 0.000 0.814 47 A HN 0.138 nan 8.150 nan 0.000 0.444 48 V N -1.042 118.886 119.914 0.024 0.000 2.283 48 V HA -0.177 3.943 4.120 -0.001 0.000 0.243 48 V C 2.772 178.917 176.094 0.086 0.000 1.039 48 V CA 2.370 64.732 62.300 0.104 0.000 1.016 48 V CB -0.994 30.940 31.823 0.184 0.000 0.650 48 V HN 0.637 nan 8.190 nan 0.000 0.449 49 T N -0.380 114.202 114.554 0.046 0.000 2.929 49 T HA -0.183 4.167 4.350 -0.001 0.000 0.271 49 T C 1.733 176.421 174.700 -0.020 0.000 1.085 49 T CA 1.752 63.864 62.100 0.020 0.000 1.125 49 T CB -0.406 68.460 68.868 -0.004 0.000 0.874 49 T HN 0.413 nan 8.240 nan 0.000 0.494 50 N N 0.815 119.508 118.700 -0.012 0.000 2.250 50 N HA 0.191 4.931 4.740 -0.001 0.000 0.181 50 N C 1.961 177.489 175.510 0.031 0.000 1.017 50 N CA 1.190 54.262 53.050 0.036 0.000 0.866 50 N CB -0.522 37.960 38.487 -0.009 0.000 0.985 50 N HN 0.483 nan 8.380 nan 0.000 0.429 51 A N 0.154 122.965 122.820 -0.015 0.000 2.067 51 A HA 0.028 4.348 4.320 -0.001 0.000 0.219 51 A C 2.109 179.642 177.584 -0.085 0.000 1.158 51 A CA 0.663 52.650 52.037 -0.083 0.000 0.661 51 A CB -0.425 18.516 19.000 -0.097 0.000 0.801 51 A HN 0.266 nan 8.150 nan 0.000 0.452 52 I N -0.308 120.261 120.570 -0.001 0.000 2.400 52 I HA -0.072 4.098 4.170 -0.001 0.000 0.248 52 I C 2.053 178.175 176.117 0.007 0.000 1.109 52 I CA 1.262 62.596 61.300 0.057 0.000 1.425 52 I CB -0.088 37.964 38.000 0.088 0.000 1.094 52 I HN 0.498 nan 8.210 nan 0.000 0.425 53 I N -3.326 117.173 120.570 -0.120 0.000 4.018 53 I HA 0.137 4.306 4.170 -0.001 0.000 0.337 53 I C 1.691 177.637 176.117 -0.285 0.000 1.327 53 I CA 0.430 61.604 61.300 -0.211 0.000 1.100 53 I CB -0.125 37.692 38.000 -0.306 0.000 1.025 53 I HN 0.138 nan 8.210 nan 0.000 0.396 54 H N 1.118 120.189 119.070 0.002 0.000 2.657 54 H HA 0.378 4.934 4.556 -0.001 0.000 0.262 54 H C 2.130 177.445 175.328 -0.022 0.000 0.965 54 H CA 1.031 57.082 56.048 0.004 0.000 1.184 54 H CB 0.476 30.249 29.762 0.017 0.000 1.443 54 H HN 0.401 nan 8.280 nan 0.000 0.462 55 G N -0.986 107.821 108.800 0.012 0.000 2.510 55 G HA2 -0.083 3.876 3.960 -0.001 0.000 0.212 55 G HA3 -0.083 3.876 3.960 -0.001 0.000 0.212 55 G C 0.810 175.641 174.900 -0.115 0.000 1.151 55 G CA 0.071 45.080 45.100 -0.151 0.000 0.817 55 G HN 0.344 nan 8.290 nan 0.000 0.534 56 Y N 1.008 121.318 120.300 0.017 0.000 2.660 56 Y HA 0.089 4.638 4.550 -0.001 0.000 0.254 56 Y C 0.884 176.783 175.900 -0.002 0.000 1.176 56 Y CA -0.360 57.741 58.100 0.002 0.000 1.195 56 Y CB 0.373 38.825 38.460 -0.012 0.000 1.190 56 Y HN 0.311 nan 8.280 nan 0.000 0.535 57 N N 0.617 119.394 118.700 0.128 0.000 2.701 57 N HA -0.351 4.389 4.740 -0.001 0.000 0.257 57 N C -0.582 174.960 175.510 0.054 0.000 0.969 57 N CA 1.285 54.375 53.050 0.067 0.000 0.786 57 N CB -2.190 36.335 38.487 0.064 0.000 0.917 57 N HN 0.504 nan 8.380 nan 0.000 0.541 58 N N -2.762 115.972 118.700 0.057 0.000 2.725 58 N HA -0.237 4.502 4.740 -0.001 0.000 0.249 58 N C -0.992 174.539 175.510 0.035 0.000 1.103 58 N CA 1.595 54.670 53.050 0.043 0.000 0.707 58 N CB -1.157 37.340 38.487 0.017 0.000 1.043 58 N HN 0.893 nan 8.380 nan 0.000 0.553 59 D N -0.039 120.383 120.400 0.038 0.000 2.347 59 D HA 0.318 4.957 4.640 -0.001 0.000 0.235 59 D C -1.453 174.830 176.300 -0.028 0.000 1.149 59 D CA -2.094 51.903 54.000 -0.004 0.000 0.850 59 D CB 1.046 41.833 40.800 -0.023 0.000 1.061 59 D HN -0.049 nan 8.370 nan 0.000 0.487 60 P HA -0.138 nan 4.420 nan 0.000 0.218 60 P C 0.602 177.869 177.300 -0.055 0.000 1.146 60 P CA 0.753 63.846 63.100 -0.012 0.000 0.813 60 P CB 0.166 31.865 31.700 -0.001 0.000 0.778 61 N N -0.606 118.040 118.700 -0.090 0.000 2.609 61 N HA -0.023 4.717 4.740 -0.001 0.000 0.190 61 N C 1.068 176.431 175.510 -0.246 0.000 1.157 61 N CA 0.625 53.599 53.050 -0.128 0.000 0.918 61 N CB -0.222 38.200 38.487 -0.107 0.000 0.978 61 N HN 0.166 nan 8.380 nan 0.000 0.448 62 G N 0.362 108.956 108.800 -0.343 0.000 2.400 62 G HA2 0.533 4.493 3.960 -0.001 0.000 0.301 62 G HA3 0.533 4.493 3.960 -0.001 0.000 0.301 62 G C -0.320 174.346 174.900 -0.390 0.000 1.154 62 G CA -0.371 44.278 45.100 -0.751 0.000 0.852 62 G HN 0.001 nan 8.290 nan 0.000 0.511 63 I N 1.613 121.984 120.570 -0.331 0.000 2.433 63 I HA 0.281 4.450 4.170 -0.001 0.000 0.292 63 I C -0.069 176.028 176.117 -0.033 0.000 1.001 63 I CA -0.598 60.618 61.300 -0.140 0.000 1.119 63 I CB 1.615 39.545 38.000 -0.116 0.000 1.289 63 I HN 0.064 nan 8.210 nan 0.000 0.438 64 V N 4.447 124.130 119.914 -0.385 0.000 2.716 64 V HA 0.509 4.628 4.120 -0.001 0.000 0.304 64 V C 0.295 176.100 176.094 -0.480 0.000 1.053 64 V CA -0.477 61.539 62.300 -0.474 0.000 0.984 64 V CB 1.935 33.283 31.823 -0.793 0.000 1.021 64 V HN 0.858 nan 8.190 nan 0.000 0.467 65 S N 3.350 118.902 115.700 -0.248 0.000 2.526 65 S HA 0.797 5.267 4.470 -0.001 0.000 0.293 65 S C -1.122 173.444 174.600 -0.055 0.000 1.092 65 S CA -0.599 57.523 58.200 -0.130 0.000 0.980 65 S CB 0.982 64.124 63.200 -0.098 0.000 1.048 65 S HN 0.521 nan 8.310 nan 0.000 0.483 66 I N 2.870 123.451 120.570 0.018 0.000 2.499 66 I HA 0.384 4.553 4.170 -0.001 0.000 0.288 66 I C -0.454 175.697 176.117 0.056 0.000 1.048 66 I CA -0.570 60.754 61.300 0.041 0.000 1.062 66 I CB 2.341 40.394 38.000 0.088 0.000 1.238 66 I HN 0.458 nan 8.210 nan 0.000 0.426 67 S N 4.647 120.379 115.700 0.053 0.000 2.530 67 S HA 0.504 4.973 4.470 -0.001 0.000 0.322 67 S C -0.232 174.395 174.600 0.046 0.000 1.085 67 S CA -0.485 57.787 58.200 0.120 0.000 1.096 67 S CB 1.600 64.894 63.200 0.156 0.000 0.988 67 S HN 0.359 nan 8.310 nan 0.000 0.466 68 V N 5.532 125.414 119.914 -0.053 0.000 2.271 68 V HA 0.330 4.450 4.120 -0.001 0.000 0.259 68 V C -0.430 175.666 176.094 0.004 0.000 1.030 68 V CA -0.638 61.647 62.300 -0.024 0.000 0.957 68 V CB 0.069 31.848 31.823 -0.073 0.000 1.186 68 V HN 0.718 nan 8.190 nan 0.000 0.471 69 I N 3.967 124.605 120.570 0.113 0.000 2.452 69 I HA 0.326 4.496 4.170 -0.001 0.000 0.287 69 I C 0.152 176.398 176.117 0.216 0.000 1.079 69 I CA -0.013 61.390 61.300 0.171 0.000 1.387 69 I CB 0.945 39.084 38.000 0.233 0.000 1.404 69 I HN 0.336 nan 8.210 nan 0.000 0.522 70 I N 5.851 126.541 120.570 0.200 0.000 2.330 70 I HA 0.281 4.451 4.170 -0.001 0.000 0.289 70 I C -0.056 176.123 176.117 0.103 0.000 1.001 70 I CA -0.481 60.890 61.300 0.119 0.000 1.193 70 I CB 1.515 39.594 38.000 0.133 0.000 1.345 70 I HN 0.495 nan 8.210 nan 0.000 0.461 71 E N 6.233 126.471 120.200 0.064 0.000 2.241 71 E HA 0.283 4.632 4.350 -0.001 0.000 0.263 71 E C -0.269 176.352 176.600 0.036 0.000 0.882 71 E CA -0.211 56.243 56.400 0.089 0.000 0.769 71 E CB 0.995 30.811 29.700 0.193 0.000 1.185 71 E HN 0.596 nan 8.360 nan 0.000 0.415 72 D N 2.705 123.122 120.400 0.027 0.000 3.321 72 D HA -0.246 4.393 4.640 -0.001 0.000 0.178 72 D C 0.459 176.755 176.300 -0.008 0.000 1.208 72 D CA 2.108 56.113 54.000 0.009 0.000 1.074 72 D CB -0.796 40.011 40.800 0.013 0.000 0.560 72 D HN 0.664 nan 8.370 nan 0.000 0.618 73 G N -0.193 108.601 108.800 -0.010 0.000 3.424 73 G HA2 0.448 4.407 3.960 -0.001 0.000 0.263 73 G HA3 0.448 4.407 3.960 -0.001 0.000 0.263 73 G C 0.343 175.241 174.900 -0.004 0.000 1.310 73 G CA 0.586 45.683 45.100 -0.005 0.000 1.089 73 G HN 0.588 nan 8.290 nan 0.000 0.534 74 V N -1.727 118.138 119.914 -0.082 0.000 2.555 74 V HA 0.603 4.722 4.120 -0.001 0.000 0.302 74 V C -0.222 175.688 176.094 -0.306 0.000 1.038 74 V CA -1.246 60.940 62.300 -0.190 0.000 0.887 74 V CB 1.965 33.564 31.823 -0.373 0.000 0.991 74 V HN -0.141 nan 8.190 nan 0.000 0.434 75 V N 4.786 124.587 119.914 -0.188 0.000 2.288 75 V HA 0.314 4.434 4.120 -0.001 0.000 0.266 75 V C -0.159 175.895 176.094 -0.067 0.000 1.048 75 V CA -0.338 61.908 62.300 -0.090 0.000 0.842 75 V CB -0.223 31.598 31.823 -0.003 0.000 1.064 75 V HN 0.857 nan 8.190 nan 0.000 0.472 76 H N 5.092 124.222 119.070 0.099 0.000 2.864 76 H HA 0.387 4.942 4.556 -0.001 0.000 0.281 76 H C -0.333 175.045 175.328 0.083 0.000 1.093 76 H CA -0.389 55.720 56.048 0.101 0.000 1.453 76 H CB 1.505 31.334 29.762 0.112 0.000 1.462 76 H HN 0.423 nan 8.280 nan 0.000 0.480 77 L N 3.539 124.873 121.223 0.186 0.000 2.333 77 L HA 0.370 4.709 4.340 -0.001 0.000 0.280 77 L C -0.329 176.583 176.870 0.069 0.000 1.004 77 L CA -0.155 54.748 54.840 0.105 0.000 0.820 77 L CB 1.879 43.985 42.059 0.077 0.000 1.247 77 L HN 0.433 nan 8.230 nan 0.000 0.416 78 T N 4.590 119.148 114.554 0.007 0.000 3.038 78 T HA 0.400 4.749 4.350 -0.001 0.000 0.344 78 T C -0.586 174.055 174.700 -0.098 0.000 1.054 78 T CA -0.326 61.709 62.100 -0.109 0.000 1.092 78 T CB 0.870 69.590 68.868 -0.246 0.000 1.031 78 T HN 0.301 nan 8.240 nan 0.000 0.482 79 V N 4.642 124.513 119.914 -0.072 0.000 2.732 79 V HA 0.636 4.756 4.120 -0.001 0.000 0.297 79 V C 0.541 176.572 176.094 -0.106 0.000 1.060 79 V CA -0.498 61.768 62.300 -0.056 0.000 1.038 79 V CB 1.035 32.844 31.823 -0.023 0.000 1.003 79 V HN 0.829 nan 8.190 nan 0.000 0.481 80 R N 1.916 122.349 120.500 -0.112 0.000 2.799 80 R HA 0.743 5.083 4.340 -0.001 0.000 0.270 80 R C -1.875 174.339 176.300 -0.143 0.000 1.010 80 R CA -0.861 55.160 56.100 -0.132 0.000 0.916 80 R CB 2.299 32.510 30.300 -0.148 0.000 1.228 80 R HN 0.635 nan 8.270 nan 0.000 0.469 81 D N -0.397 119.907 120.400 -0.160 0.000 2.601 81 D HA 0.258 4.897 4.640 -0.001 0.000 0.230 81 D C -1.048 175.153 176.300 -0.165 0.000 1.106 81 D CA -0.528 53.312 54.000 -0.266 0.000 0.873 81 D CB 2.101 42.713 40.800 -0.313 0.000 1.515 81 D HN 0.578 nan 8.370 nan 0.000 0.468 82 E N 1.516 121.630 120.200 -0.144 0.000 3.858 82 E HA 0.336 4.685 4.350 -0.001 0.000 0.208 82 E C -0.316 176.387 176.600 0.171 0.000 1.041 82 E CA -0.452 55.994 56.400 0.076 0.000 1.368 82 E CB 1.191 31.007 29.700 0.193 0.000 1.176 82 E HN 0.491 nan 8.360 nan 0.000 0.448 83 G N -0.565 108.165 108.800 -0.117 0.000 3.211 83 G HA2 0.209 4.168 3.960 -0.001 0.000 0.167 83 G HA3 0.209 4.168 3.960 -0.001 0.000 0.167 83 G C 1.037 175.932 174.900 -0.007 0.000 1.212 83 G CA -0.362 44.711 45.100 -0.045 0.000 0.928 83 G HN 0.023 nan 8.290 nan 0.000 0.607 84 V N 0.992 120.909 119.914 0.005 0.000 2.324 84 V HA 0.179 4.298 4.120 -0.001 0.000 0.250 84 V C 1.885 177.987 176.094 0.013 0.000 1.060 84 V CA 1.972 64.287 62.300 0.025 0.000 1.042 84 V CB -1.855 29.995 31.823 0.044 0.000 0.650 84 V HN 1.977 nan 8.190 nan 0.000 0.450 85 G N -0.411 108.388 108.800 -0.002 0.000 2.757 85 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.638 85 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.638 85 G C -0.822 174.086 174.900 0.014 0.000 1.344 85 G CA -0.259 44.842 45.100 0.003 0.000 0.855 85 G HN 0.392 nan 8.290 nan 0.000 0.537 86 I N 1.734 122.308 120.570 0.006 0.000 2.382 86 I HA 0.318 4.487 4.170 -0.001 0.000 0.285 86 I C -1.342 174.762 176.117 -0.021 0.000 1.007 86 I CA -2.026 59.271 61.300 -0.005 0.000 1.142 86 I CB 2.362 40.350 38.000 -0.020 0.000 1.289 86 I HN 0.346 nan 8.210 nan 0.000 0.453 87 P HA -0.086 nan 4.420 nan 0.000 0.214 87 P C -0.019 177.249 177.300 -0.054 0.000 1.162 87 P CA 1.173 64.258 63.100 -0.025 0.000 0.874 87 P CB 0.257 31.952 31.700 -0.009 0.000 0.784 88 D N -0.895 119.454 120.400 -0.084 0.000 2.461 88 D HA 0.110 4.749 4.640 -0.001 0.000 0.240 88 D C 0.706 176.893 176.300 -0.188 0.000 1.094 88 D CA -0.355 53.563 54.000 -0.138 0.000 0.868 88 D CB 0.754 41.449 40.800 -0.176 0.000 1.062 88 D HN -0.042 nan 8.370 nan 0.000 0.530 89 I N 2.669 123.139 120.570 -0.167 0.000 2.277 89 I HA -0.111 4.059 4.170 -0.001 0.000 0.243 89 I C 1.595 177.555 176.117 -0.262 0.000 1.094 89 I CA 0.712 61.888 61.300 -0.206 0.000 1.393 89 I CB 0.369 38.278 38.000 -0.152 0.000 1.078 89 I HN 0.229 nan 8.210 nan 0.000 0.417 90 E N 0.967 121.040 120.200 -0.212 0.000 2.130 90 E HA -0.319 4.031 4.350 -0.001 0.000 0.196 90 E C 1.963 178.399 176.600 -0.274 0.000 0.998 90 E CA 1.573 57.849 56.400 -0.208 0.000 0.806 90 E CB -0.205 29.403 29.700 -0.153 0.000 0.738 90 E HN 0.636 nan 8.360 nan 0.000 0.459 91 E N -0.208 119.781 120.200 -0.352 0.000 2.072 91 E HA -0.112 4.238 4.350 -0.001 0.000 0.191 91 E C 1.875 178.015 176.600 -0.767 0.000 0.985 91 E CA 0.854 56.921 56.400 -0.555 0.000 0.801 91 E CB 0.052 29.355 29.700 -0.663 0.000 0.750 91 E HN 0.178 nan 8.360 nan 0.000 0.452 92 A N 0.779 123.230 122.820 -0.615 0.000 1.970 92 A HA -0.025 4.295 4.320 -0.001 0.000 0.216 92 A C 1.905 179.271 177.584 -0.364 0.000 1.170 92 A CA 0.440 52.252 52.037 -0.375 0.000 0.645 92 A CB -0.103 18.764 19.000 -0.221 0.000 0.816 92 A HN 0.020 nan 8.150 nan 0.000 0.447 93 R N 0.602 120.821 120.500 -0.469 0.000 2.369 93 R HA 0.079 4.418 4.340 -0.001 0.000 0.200 93 R C 0.119 176.302 176.300 -0.195 0.000 1.046 93 R CA 0.326 56.173 56.100 -0.423 0.000 1.057 93 R CB -0.662 29.428 30.300 -0.350 0.000 0.888 93 R HN 0.658 nan 8.270 nan 0.000 0.474 94 Q N 1.225 120.934 119.800 -0.153 0.000 2.241 94 Q HA 0.252 4.591 4.340 -0.001 0.000 0.254 94 Q C -2.169 173.854 176.000 0.038 0.000 0.917 94 Q CA -2.128 53.638 55.803 -0.062 0.000 0.919 94 Q CB 1.696 30.382 28.738 -0.087 0.000 1.237 94 Q HN 0.006 nan 8.270 nan 0.000 0.434 95 P HA -0.095 nan 4.420 nan 0.000 0.262 95 P C -0.399 176.960 177.300 0.098 0.000 1.182 95 P CA 0.117 63.259 63.100 0.069 0.000 0.761 95 P CB 0.556 32.280 31.700 0.041 0.000 0.795 96 L N 0.434 121.719 121.223 0.104 0.000 4.040 96 L HA -0.225 4.114 4.340 -0.001 0.000 0.410 96 L C 0.194 177.137 176.870 0.121 0.000 1.187 96 L CA 0.892 55.786 54.840 0.090 0.000 0.956 96 L CB -2.921 39.171 42.059 0.056 0.000 2.022 96 L HN 0.455 nan 8.230 nan 0.000 0.897 97 F N -0.268 119.697 119.950 0.025 0.000 2.420 97 F HA 0.652 5.179 4.527 -0.001 0.000 0.342 97 F C 0.755 176.570 175.800 0.026 0.000 1.113 97 F CA 0.234 58.243 58.000 0.014 0.000 1.059 97 F CB 1.444 40.440 39.000 -0.007 0.000 1.128 97 F HN -0.035 nan 8.300 nan 0.000 0.475 98 T N 2.016 116.118 114.554 -0.753 0.000 2.812 98 T HA 0.444 4.793 4.350 -0.001 0.000 0.294 98 T C 0.032 174.279 174.700 -0.756 0.000 1.159 98 T CA 0.044 61.846 62.100 -0.496 0.000 1.008 98 T CB 1.548 70.306 68.868 -0.182 0.000 1.289 98 T HN 0.674 nan 8.240 nan 0.000 0.514 99 T N -0.540 113.824 114.554 -0.315 0.000 3.170 99 T HA 0.438 4.787 4.350 -0.001 0.000 0.288 99 T C 0.019 174.696 174.700 -0.038 0.000 0.992 99 T CA -0.430 61.559 62.100 -0.185 0.000 0.909 99 T CB -0.073 68.768 68.868 -0.045 0.000 1.133 99 T HN 0.469 nan 8.240 nan 0.000 0.530 100 K N 1.808 122.199 120.400 -0.015 0.000 3.029 100 K HA 0.277 4.597 4.320 -0.001 0.000 0.169 100 K C -2.700 173.889 176.600 -0.018 0.000 1.090 100 K CA -1.556 54.737 56.287 0.010 0.000 0.883 100 K CB 1.814 34.343 32.500 0.049 0.000 1.080 100 K HN -0.028 nan 8.250 nan 0.000 0.613 101 P HA -0.138 nan 4.420 nan 0.000 0.228 101 P C 0.333 177.619 177.300 -0.023 0.000 1.151 101 P CA 1.018 64.094 63.100 -0.040 0.000 0.770 101 P CB 0.284 31.956 31.700 -0.046 0.000 0.786 102 E N -0.801 119.389 120.200 -0.016 0.000 2.299 102 E HA 0.035 4.384 4.350 -0.001 0.000 0.193 102 E C 1.429 178.023 176.600 -0.011 0.000 0.998 102 E CA 0.522 56.915 56.400 -0.011 0.000 0.851 102 E CB -0.246 29.450 29.700 -0.007 0.000 0.795 102 E HN 0.311 nan 8.360 nan 0.000 0.492 103 L N 0.421 121.636 121.223 -0.012 0.000 2.640 103 L HA 0.142 4.481 4.340 -0.001 0.000 0.230 103 L C -0.209 176.653 176.870 -0.014 0.000 1.123 103 L CA 0.120 54.951 54.840 -0.015 0.000 0.900 103 L CB 0.121 42.165 42.059 -0.024 0.000 1.146 103 L HN 0.050 nan 8.230 nan 0.000 0.484 104 E N 0.425 120.618 120.200 -0.013 0.000 2.497 104 E HA -0.124 4.225 4.350 -0.001 0.000 0.273 104 E C -0.387 176.207 176.600 -0.011 0.000 1.045 104 E CA -0.049 56.343 56.400 -0.012 0.000 0.797 104 E CB -0.756 28.939 29.700 -0.010 0.000 1.352 104 E HN 0.281 nan 8.360 nan 0.000 0.399 105 R N 0.040 120.535 120.500 -0.009 0.000 2.531 105 R HA 0.293 4.632 4.340 -0.001 0.000 0.273 105 R C 1.435 177.730 176.300 -0.009 0.000 1.070 105 R CA 0.423 56.523 56.100 0.001 0.000 1.112 105 R CB 0.999 31.317 30.300 0.030 0.000 1.049 105 R HN 0.267 nan 8.270 nan 0.000 0.508 106 S N -0.723 114.977 115.700 0.000 0.000 2.514 106 S HA 0.161 4.630 4.470 -0.001 0.000 0.223 106 S C 1.247 175.855 174.600 0.012 0.000 1.046 106 S CA 0.281 58.480 58.200 -0.001 0.000 0.914 106 S CB 0.637 63.837 63.200 -0.001 0.000 0.807 106 S HN 0.854 nan 8.310 nan 0.000 0.497 107 G N 1.264 110.085 108.800 0.034 0.000 2.176 107 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.232 107 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.232 107 G C 0.773 175.730 174.900 0.096 0.000 0.986 107 G CA 0.370 45.522 45.100 0.087 0.000 0.643 107 G HN 0.285 nan 8.290 nan 0.000 0.522 108 M N 1.068 120.689 119.600 0.035 0.000 2.394 108 M HA 0.127 4.607 4.480 -0.001 0.000 0.264 108 M C 2.636 178.915 176.300 -0.036 0.000 1.073 108 M CA 1.496 56.795 55.300 -0.001 0.000 1.111 108 M CB -1.674 30.904 32.600 -0.037 0.000 1.401 108 M HN 0.413 nan 8.290 nan 0.000 0.448 109 G N 0.259 109.023 108.800 -0.060 0.000 2.679 109 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.222 109 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.222 109 G C 1.347 176.093 174.900 -0.257 0.000 1.164 109 G CA 1.234 46.218 45.100 -0.194 0.000 0.769 109 G HN 0.444 nan 8.290 nan 0.000 0.610 110 F N 0.755 120.691 119.950 -0.022 0.000 2.512 110 F HA 0.103 4.629 4.527 -0.001 0.000 0.296 110 F C 2.983 178.754 175.800 -0.047 0.000 1.110 110 F CA 1.292 59.277 58.000 -0.025 0.000 1.446 110 F CB -0.104 38.891 39.000 -0.008 0.000 1.092 110 F HN 0.038 nan 8.300 nan 0.000 0.554 111 T N 0.503 115.116 114.554 0.099 0.000 2.896 111 T HA -0.043 4.306 4.350 -0.001 0.000 0.263 111 T C 2.107 176.743 174.700 -0.106 0.000 1.050 111 T CA 1.001 63.109 62.100 0.014 0.000 1.140 111 T CB -0.208 68.660 68.868 0.001 0.000 0.877 111 T HN 0.168 nan 8.240 nan 0.000 0.457 112 I N 0.892 121.336 120.570 -0.209 0.000 2.163 112 I HA -0.152 4.017 4.170 -0.001 0.000 0.240 112 I C 2.591 178.498 176.117 -0.350 0.000 1.081 112 I CA 1.330 62.330 61.300 -0.499 0.000 1.353 112 I CB -0.467 37.226 38.000 -0.512 0.000 1.054 112 I HN 0.216 nan 8.210 nan 0.000 0.407 113 M N 0.345 119.851 119.600 -0.157 0.000 2.073 113 M HA -0.281 4.199 4.480 -0.001 0.000 0.258 113 M C 2.272 178.593 176.300 0.035 0.000 1.070 113 M CA 1.992 57.274 55.300 -0.031 0.000 1.103 113 M CB -0.620 31.978 32.600 -0.003 0.000 1.321 113 M HN 0.204 nan 8.290 nan 0.000 0.405 114 E N 0.403 120.632 120.200 0.048 0.000 2.049 114 E HA -0.217 4.132 4.350 -0.001 0.000 0.198 114 E C 1.630 178.267 176.600 0.061 0.000 1.007 114 E CA 1.795 58.233 56.400 0.064 0.000 0.809 114 E CB -0.265 29.473 29.700 0.062 0.000 0.749 114 E HN 0.612 nan 8.360 nan 0.000 0.450 115 N N -0.605 118.116 118.700 0.034 0.000 2.216 115 N HA -0.066 4.673 4.740 -0.001 0.000 0.183 115 N C 1.480 177.182 175.510 0.319 0.000 1.017 115 N CA 0.684 53.801 53.050 0.112 0.000 0.861 115 N CB 0.005 38.520 38.487 0.047 0.000 0.986 115 N HN 0.100 nan 8.380 nan 0.000 0.428 116 F N -0.135 119.819 119.950 0.007 0.000 2.789 116 F HA 0.222 4.749 4.527 -0.001 0.000 0.300 116 F C 0.468 176.259 175.800 -0.015 0.000 1.132 116 F CA -0.241 57.756 58.000 -0.005 0.000 1.404 116 F CB 0.360 39.357 39.000 -0.004 0.000 1.114 116 F HN -0.056 nan 8.300 nan 0.000 0.584 117 M N -0.265 119.436 119.600 0.168 0.000 2.591 117 M HA 0.192 4.672 4.480 -0.001 0.000 0.306 117 M C 0.380 176.698 176.300 0.031 0.000 1.190 117 M CA -0.451 54.894 55.300 0.074 0.000 0.889 117 M CB 1.357 34.006 32.600 0.082 0.000 1.728 117 M HN -0.103 nan 8.290 nan 0.000 0.458 118 D N 1.015 121.391 120.400 -0.040 0.000 2.269 118 D HA -0.000 4.639 4.640 -0.001 0.000 0.208 118 D C -0.357 175.955 176.300 0.019 0.000 0.963 118 D CA 1.212 55.178 54.000 -0.058 0.000 0.864 118 D CB 0.738 41.400 40.800 -0.230 0.000 0.936 118 D HN 0.577 nan 8.370 nan 0.000 0.505 119 E N -0.632 119.597 120.200 0.048 0.000 2.354 119 E HA 0.299 4.649 4.350 -0.001 0.000 0.283 119 E C -1.415 175.246 176.600 0.101 0.000 0.938 119 E CA -0.367 56.078 56.400 0.075 0.000 0.777 119 E CB 3.180 32.932 29.700 0.086 0.000 1.222 119 E HN -0.277 nan 8.360 nan 0.000 0.423 120 V N 4.140 124.118 119.914 0.107 0.000 2.320 120 V HA 0.366 4.486 4.120 -0.001 0.000 0.268 120 V C -0.610 175.570 176.094 0.142 0.000 1.021 120 V CA -0.403 61.983 62.300 0.143 0.000 0.813 120 V CB 0.254 32.179 31.823 0.171 0.000 1.054 120 V HN 0.563 nan 8.190 nan 0.000 0.444 121 I N 3.758 124.425 120.570 0.162 0.000 2.353 121 I HA 0.497 4.667 4.170 -0.001 0.000 0.293 121 I C -0.272 175.979 176.117 0.224 0.000 0.992 121 I CA -0.401 60.984 61.300 0.142 0.000 1.268 121 I CB 1.834 39.881 38.000 0.079 0.000 1.387 121 I HN 0.215 nan 8.210 nan 0.000 0.478 122 V N 5.637 125.642 119.914 0.152 0.000 2.531 122 V HA 0.373 4.492 4.120 -0.001 0.000 0.301 122 V C -0.585 175.580 176.094 0.118 0.000 1.034 122 V CA -0.669 61.730 62.300 0.165 0.000 0.865 122 V CB 1.825 33.721 31.823 0.121 0.000 0.995 122 V HN 0.835 nan 8.190 nan 0.000 0.424 123 E N 2.826 123.123 120.200 0.162 0.000 2.185 123 E HA 0.741 5.090 4.350 -0.001 0.000 0.261 123 E C -0.868 175.776 176.600 0.075 0.000 0.879 123 E CA -0.533 55.933 56.400 0.108 0.000 0.756 123 E CB 2.034 31.826 29.700 0.153 0.000 1.152 123 E HN 0.444 nan 8.360 nan 0.000 0.416 124 S N 2.521 118.243 115.700 0.036 0.000 2.575 124 S HA 0.398 4.868 4.470 -0.001 0.000 0.278 124 S C -1.609 172.996 174.600 0.007 0.000 1.139 124 S CA -0.772 57.440 58.200 0.020 0.000 0.954 124 S CB 1.526 64.736 63.200 0.017 0.000 1.054 124 S HN 0.585 nan 8.310 nan 0.000 0.483 125 E N 3.124 123.328 120.200 0.007 0.000 2.176 125 E HA 0.510 4.859 4.350 -0.001 0.000 0.267 125 E C -0.817 175.786 176.600 0.005 0.000 0.893 125 E CA -0.700 55.703 56.400 0.004 0.000 0.761 125 E CB 1.572 31.276 29.700 0.007 0.000 1.133 125 E HN 0.491 nan 8.360 nan 0.000 0.409 126 V N 5.379 125.295 119.914 0.003 0.000 2.681 126 V HA -0.134 3.985 4.120 -0.001 0.000 0.306 126 V C 0.560 176.661 176.094 0.012 0.000 1.077 126 V CA 0.946 63.250 62.300 0.008 0.000 1.224 126 V CB -0.536 31.292 31.823 0.007 0.000 0.879 126 V HN 0.967 nan 8.190 nan 0.000 0.494 127 N N 1.543 120.254 118.700 0.017 0.000 2.693 127 N HA -0.235 4.505 4.740 -0.001 0.000 0.249 127 N C 1.053 176.577 175.510 0.023 0.000 1.119 127 N CA 1.609 54.674 53.050 0.024 0.000 0.717 127 N CB -0.642 37.861 38.487 0.026 0.000 1.071 127 N HN 0.902 nan 8.380 nan 0.000 0.555 128 K N -0.148 120.261 120.400 0.015 0.000 2.391 128 K HA 0.293 4.612 4.320 -0.001 0.000 0.197 128 K C 0.841 177.445 176.600 0.005 0.000 1.087 128 K CA 0.713 57.007 56.287 0.013 0.000 1.012 128 K CB 0.446 32.952 32.500 0.010 0.000 0.925 128 K HN 0.296 nan 8.250 nan 0.000 0.547 129 G N 0.339 109.134 108.800 -0.008 0.000 2.710 129 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.668 129 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.668 129 G C -0.786 174.089 174.900 -0.042 0.000 1.320 129 G CA -0.469 44.603 45.100 -0.046 0.000 0.860 129 G HN 0.130 nan 8.290 nan 0.000 0.538 130 T N -0.025 114.487 114.554 -0.070 0.000 2.924 130 T HA 0.801 5.151 4.350 -0.001 0.000 0.291 130 T C -0.380 174.286 174.700 -0.057 0.000 1.045 130 T CA -0.078 62.001 62.100 -0.036 0.000 1.015 130 T CB 2.074 70.935 68.868 -0.012 0.000 1.103 130 T HN 0.951 nan 8.240 nan 0.000 0.496 131 T N 1.840 116.373 114.554 -0.035 0.000 3.078 131 T HA 0.336 4.686 4.350 -0.001 0.000 0.328 131 T C -0.451 174.188 174.700 -0.102 0.000 0.987 131 T CA -0.485 61.538 62.100 -0.128 0.000 1.049 131 T CB 0.675 69.435 68.868 -0.180 0.000 1.011 131 T HN 0.395 nan 8.240 nan 0.000 0.463 132 V N 4.505 124.365 119.914 -0.090 0.000 2.338 132 V HA 0.202 4.321 4.120 -0.001 0.000 0.255 132 V C -0.398 175.687 176.094 -0.015 0.000 1.082 132 V CA -0.593 61.718 62.300 0.018 0.000 0.951 132 V CB -0.801 31.049 31.823 0.045 0.000 1.102 132 V HN 0.802 nan 8.190 nan 0.000 0.489 133 Y N 5.489 125.824 120.300 0.059 0.000 2.568 133 Y HA 0.343 4.892 4.550 -0.001 0.000 0.338 133 Y C 0.562 176.506 175.900 0.074 0.000 1.245 133 Y CA -0.113 58.021 58.100 0.057 0.000 1.667 133 Y CB -0.253 38.230 38.460 0.038 0.000 1.568 133 Y HN 0.485 nan 8.280 nan 0.000 0.471 134 L N 3.119 124.453 121.223 0.185 0.000 2.439 134 L HA 0.503 4.842 4.340 -0.001 0.000 0.259 134 L C 0.086 177.064 176.870 0.179 0.000 1.129 134 L CA -0.640 54.293 54.840 0.154 0.000 0.803 134 L CB 1.167 43.288 42.059 0.105 0.000 1.161 134 L HN 0.379 nan 8.230 nan 0.000 0.462 135 K N 1.545 122.030 120.400 0.141 0.000 2.575 135 K HA 0.580 4.899 4.320 -0.001 0.000 0.279 135 K C -1.753 174.864 176.600 0.028 0.000 0.969 135 K CA -0.828 55.546 56.287 0.144 0.000 0.868 135 K CB 2.508 35.132 32.500 0.207 0.000 1.457 135 K HN 0.568 nan 8.250 nan 0.000 0.426 136 K N 1.342 121.724 120.400 -0.029 0.000 2.625 136 K HA 0.299 4.618 4.320 -0.001 0.000 0.284 136 K C -1.977 174.544 176.600 -0.132 0.000 0.984 136 K CA -0.631 55.558 56.287 -0.163 0.000 0.865 136 K CB 1.165 33.617 32.500 -0.080 0.000 1.468 136 K HN 0.863 nan 8.250 nan 0.000 0.407 137 H N 0.000 119.067 119.070 -0.005 0.000 2.539 137 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 137 H CA 0.000 56.037 56.048 -0.018 0.000 1.023 137 H CB 0.000 29.754 29.762 -0.013 0.000 1.292 137 H HN 0.000 nan 8.280 nan 0.000 0.496