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 3k1x_1_C DATA FIRST_RESID 1 DATA SEQUENCE KKPKLLYCSN GGHFLRILPD GTVDGTRDRS DQHIQLQLSA ESVGEVYIKS DATA SEQUENCE TETGQYLAMD TDGLLYGSQT PNEECLFLER LEENHYNTYI SKKHAEKNWF DATA SEQUENCE VGLKKNGSCK RGPRTHYGQK AILFLPLPVS 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.612 176.600 0.020 0.000 0.988 1 K CA 0.000 56.304 56.287 0.028 0.000 0.838 1 K CB 0.000 32.523 32.500 0.038 0.000 1.064 2 K N 1.132 121.543 120.400 0.018 0.000 2.270 2 K HA 0.377 4.697 4.320 -0.000 0.000 0.276 2 K C -2.232 174.373 176.600 0.008 0.000 1.023 2 K CA -1.627 54.666 56.287 0.010 0.000 0.955 2 K CB -0.046 32.459 32.500 0.009 0.000 0.975 2 K HN 0.375 nan 8.250 nan 0.000 0.471 3 P HA -0.039 nan 4.420 nan 0.000 0.270 3 P C -0.923 176.374 177.300 -0.005 0.000 1.216 3 P CA 0.178 63.271 63.100 -0.011 0.000 0.788 3 P CB 0.504 32.189 31.700 -0.025 0.000 0.883 4 K N 0.133 120.530 120.400 -0.006 0.000 2.536 4 K HA 0.542 4.862 4.320 -0.000 0.000 0.269 4 K C -0.949 175.662 176.600 0.018 0.000 0.965 4 K CA -0.793 55.502 56.287 0.013 0.000 0.860 4 K CB 1.581 34.097 32.500 0.028 0.000 1.423 4 K HN 0.267 nan 8.250 nan 0.000 0.438 5 L N 2.129 123.390 121.223 0.063 0.000 2.334 5 L HA 0.583 4.923 4.340 -0.000 0.000 0.270 5 L C -0.702 176.307 176.870 0.232 0.000 1.018 5 L CA -1.058 53.872 54.840 0.150 0.000 0.811 5 L CB 0.999 43.163 42.059 0.175 0.000 1.271 5 L HN 0.349 nan 8.230 nan 0.000 0.443 6 L N 2.283 123.691 121.223 0.308 0.000 2.377 6 L HA 0.352 4.692 4.340 -0.000 0.000 0.270 6 L C -1.267 175.889 176.870 0.477 0.000 0.991 6 L CA -0.492 54.528 54.840 0.300 0.000 0.851 6 L CB 1.562 43.641 42.059 0.032 0.000 1.218 6 L HN 0.457 nan 8.230 nan 0.000 0.420 7 Y N 3.743 124.186 120.300 0.239 0.000 2.341 7 Y HA 0.320 4.870 4.550 -0.000 0.000 0.340 7 Y C -0.012 175.876 175.900 -0.021 0.000 0.997 7 Y CA -0.348 57.737 58.100 -0.025 0.000 1.149 7 Y CB 1.213 39.546 38.460 -0.212 0.000 1.171 7 Y HN 0.613 nan 8.280 nan 0.000 0.494 8 C N 6.270 125.252 119.300 -0.529 0.000 2.347 8 C HA 0.319 4.779 4.460 -0.000 0.000 0.353 8 C C 1.348 175.935 174.990 -0.672 0.000 1.273 8 C CA 0.224 58.827 59.018 -0.691 0.000 1.861 8 C CB -0.683 26.640 27.740 -0.695 0.000 2.420 8 C HN 1.051 nan 8.230 nan 0.000 0.542 9 S N 4.077 119.597 115.700 -0.299 0.000 2.496 9 S HA -0.111 4.359 4.470 -0.000 0.000 0.224 9 S C 1.624 176.105 174.600 -0.199 0.000 0.996 9 S CA 0.869 58.988 58.200 -0.135 0.000 0.927 9 S CB -0.440 62.771 63.200 0.018 0.000 0.774 9 S HN 0.874 nan 8.310 nan 0.000 0.524 10 N N 2.787 121.346 118.700 -0.234 0.000 2.036 10 N HA -0.080 4.660 4.740 -0.000 0.000 0.195 10 N C 1.479 176.917 175.510 -0.120 0.000 1.037 10 N CA 2.049 55.002 53.050 -0.162 0.000 0.855 10 N CB -0.781 37.615 38.487 -0.152 0.000 1.033 10 N HN 0.553 nan 8.380 nan 0.000 0.423 11 G N -3.193 105.533 108.800 -0.124 0.000 3.146 11 G HA2 0.356 4.316 3.960 -0.000 0.000 0.238 11 G HA3 0.356 4.316 3.960 -0.000 0.000 0.238 11 G C 0.466 175.113 174.900 -0.422 0.000 1.022 11 G CA 0.296 45.330 45.100 -0.110 0.000 0.880 11 G HN 0.606 nan 8.290 nan 0.000 0.533 12 G N 0.323 108.812 108.800 -0.519 0.000 2.248 12 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.263 12 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.263 12 G C -0.283 174.105 174.900 -0.854 0.000 1.082 12 G CA 0.108 44.771 45.100 -0.729 0.000 0.863 12 G HN 0.743 nan 8.290 nan 0.000 0.495 13 H N -1.379 117.302 119.070 -0.647 0.000 2.529 13 H HA 0.641 5.197 4.556 -0.000 0.000 0.348 13 H C 0.003 175.065 175.328 -0.444 0.000 1.152 13 H CA -0.772 55.050 56.048 -0.377 0.000 1.202 13 H CB 0.897 30.567 29.762 -0.152 0.000 1.562 13 H HN 0.155 nan 8.280 nan 0.000 0.515 14 F N 1.967 122.013 119.950 0.160 0.000 2.438 14 F HA 0.105 4.631 4.527 -0.000 0.000 0.356 14 F C 0.332 176.217 175.800 0.142 0.000 1.099 14 F CA -0.769 57.333 58.000 0.170 0.000 1.185 14 F CB 0.342 39.435 39.000 0.155 0.000 1.115 14 F HN 0.299 nan 8.300 nan 0.000 0.526 15 L N 4.863 126.268 121.223 0.303 0.000 2.525 15 L HA 0.199 4.538 4.340 -0.000 0.000 0.278 15 L C -0.008 176.921 176.870 0.099 0.000 1.218 15 L CA 0.462 55.388 54.840 0.142 0.000 0.878 15 L CB 0.141 42.178 42.059 -0.036 0.000 1.127 15 L HN 0.734 nan 8.230 nan 0.000 0.492 16 R N 5.077 125.611 120.500 0.056 0.000 2.621 16 R HA 0.588 4.928 4.340 -0.000 0.000 0.284 16 R C -1.540 174.758 176.300 -0.003 0.000 0.998 16 R CA -0.664 55.469 56.100 0.054 0.000 0.895 16 R CB 1.108 31.457 30.300 0.082 0.000 1.195 16 R HN 0.739 nan 8.270 nan 0.000 0.450 17 I N 5.995 126.555 120.570 -0.017 0.000 2.359 17 I HA 0.240 4.410 4.170 -0.000 0.000 0.284 17 I C -0.020 176.006 176.117 -0.152 0.000 1.018 17 I CA -0.614 60.648 61.300 -0.063 0.000 1.173 17 I CB 1.405 39.369 38.000 -0.061 0.000 1.326 17 I HN 0.452 nan 8.210 nan 0.000 0.462 18 L N 7.892 129.013 121.223 -0.171 0.000 2.464 18 L HA 0.195 4.535 4.340 -0.000 0.000 0.264 18 L C -1.248 175.443 176.870 -0.298 0.000 1.199 18 L CA -1.247 53.408 54.840 -0.308 0.000 0.818 18 L CB 0.522 42.484 42.059 -0.161 0.000 1.102 18 L HN 0.339 nan 8.230 nan 0.000 0.473 19 P HA -0.146 nan 4.420 nan 0.000 0.218 19 P C 0.406 177.657 177.300 -0.081 0.000 1.148 19 P CA 1.058 64.049 63.100 -0.182 0.000 0.822 19 P CB 0.185 31.812 31.700 -0.121 0.000 0.784 20 D N -1.959 118.400 120.400 -0.069 0.000 2.336 20 D HA 0.117 4.756 4.640 -0.000 0.000 0.229 20 D C 1.536 177.835 176.300 -0.003 0.000 1.061 20 D CA 0.830 54.814 54.000 -0.027 0.000 0.875 20 D CB -0.714 40.072 40.800 -0.023 0.000 0.904 20 D HN 0.083 nan 8.370 nan 0.000 0.525 21 G N 0.116 108.914 108.800 -0.003 0.000 2.184 21 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.264 21 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.264 21 G C 0.662 175.595 174.900 0.055 0.000 0.975 21 G CA 0.555 45.685 45.100 0.050 0.000 0.642 21 G HN 0.351 nan 8.290 nan 0.000 0.536 22 T N 0.384 114.945 114.554 0.011 0.000 2.926 22 T HA 0.457 4.807 4.350 -0.000 0.000 0.307 22 T C 0.364 175.060 174.700 -0.007 0.000 1.059 22 T CA 0.181 62.285 62.100 0.007 0.000 1.122 22 T CB 2.428 71.285 68.868 -0.018 0.000 0.972 22 T HN 0.532 nan 8.240 nan 0.000 0.545 23 V N 4.341 124.254 119.914 -0.002 0.000 2.448 23 V HA 0.567 4.687 4.120 -0.000 0.000 0.295 23 V C -0.311 175.769 176.094 -0.025 0.000 1.025 23 V CA -0.707 61.581 62.300 -0.021 0.000 0.859 23 V CB 1.671 33.478 31.823 -0.027 0.000 0.988 23 V HN 1.115 nan 8.190 nan 0.000 0.431 24 D N 3.164 123.548 120.400 -0.027 0.000 3.057 24 D HA 0.637 5.276 4.640 -0.000 0.000 0.328 24 D C -0.249 176.036 176.300 -0.026 0.000 1.317 24 D CA -0.368 53.606 54.000 -0.042 0.000 0.973 24 D CB 1.692 42.462 40.800 -0.050 0.000 1.424 24 D HN 0.695 nan 8.370 nan 0.000 0.569 25 G N -1.562 107.190 108.800 -0.080 0.000 2.571 25 G HA2 0.533 4.493 3.960 -0.000 0.000 0.304 25 G HA3 0.533 4.493 3.960 -0.000 0.000 0.304 25 G C -1.282 173.666 174.900 0.079 0.000 1.314 25 G CA -0.490 44.612 45.100 0.003 0.000 0.975 25 G HN 0.518 nan 8.290 nan 0.000 0.485 26 T N -0.653 114.053 114.554 0.254 0.000 2.916 26 T HA 0.435 4.785 4.350 -0.000 0.000 0.292 26 T C 0.916 175.855 174.700 0.398 0.000 1.055 26 T CA -0.730 61.554 62.100 0.306 0.000 1.009 26 T CB 1.453 70.452 68.868 0.219 0.000 1.118 26 T HN 0.413 nan 8.240 nan 0.000 0.497 27 R N 1.106 121.786 120.500 0.300 0.000 2.276 27 R HA 0.113 4.453 4.340 -0.000 0.000 0.196 27 R C -0.115 176.375 176.300 0.316 0.000 0.961 27 R CA -0.181 56.087 56.100 0.279 0.000 1.024 27 R CB 0.007 30.363 30.300 0.094 0.000 0.940 27 R HN 0.509 nan 8.270 nan 0.000 0.480 28 D N 2.172 122.705 120.400 0.222 0.000 2.346 28 D HA -0.032 4.607 4.640 -0.000 0.000 0.267 28 D C 0.895 177.232 176.300 0.063 0.000 1.320 28 D CA 0.180 54.257 54.000 0.128 0.000 0.951 28 D CB 0.480 41.330 40.800 0.083 0.000 1.079 28 D HN -0.038 nan 8.370 nan 0.000 0.509 29 R N 2.139 122.641 120.500 0.002 0.000 2.280 29 R HA -0.018 4.321 4.340 -0.000 0.000 0.207 29 R C 0.990 177.167 176.300 -0.205 0.000 1.043 29 R CA 0.422 56.360 56.100 -0.270 0.000 1.006 29 R CB 0.289 30.479 30.300 -0.184 0.000 0.885 29 R HN 0.208 nan 8.270 nan 0.000 0.467 30 S N 0.289 115.932 115.700 -0.094 0.000 2.575 30 S HA -0.008 4.462 4.470 -0.000 0.000 0.215 30 S C 0.001 174.553 174.600 -0.080 0.000 0.966 30 S CA -0.312 57.838 58.200 -0.083 0.000 0.911 30 S CB 0.015 63.187 63.200 -0.047 0.000 0.780 30 S HN 0.319 nan 8.310 nan 0.000 0.514 31 D N 1.630 121.991 120.400 -0.065 0.000 2.525 31 D HA -0.040 4.599 4.640 -0.000 0.000 0.235 31 D C 0.650 176.885 176.300 -0.109 0.000 1.137 31 D CA 0.330 54.301 54.000 -0.047 0.000 0.868 31 D CB 0.703 41.516 40.800 0.021 0.000 1.180 31 D HN 0.116 nan 8.370 nan 0.000 0.465 32 Q N 2.230 121.913 119.800 -0.196 0.000 2.451 32 Q HA -0.071 4.269 4.340 -0.000 0.000 0.206 32 Q C 0.617 176.426 176.000 -0.317 0.000 0.947 32 Q CA 0.764 56.390 55.803 -0.296 0.000 0.937 32 Q CB -0.030 28.484 28.738 -0.373 0.000 1.025 32 Q HN 0.614 nan 8.270 nan 0.000 0.511 33 H N -0.386 118.663 119.070 -0.035 0.000 2.505 33 H HA 0.187 4.743 4.556 -0.000 0.000 0.289 33 H C 1.496 176.804 175.328 -0.033 0.000 1.052 33 H CA -0.085 55.943 56.048 -0.033 0.000 1.156 33 H CB 0.286 30.037 29.762 -0.018 0.000 1.507 33 H HN 0.207 nan 8.280 nan 0.000 0.548 34 I N -2.823 117.763 120.570 0.027 0.000 4.139 34 I HA 0.221 4.391 4.170 -0.000 0.000 0.335 34 I C -0.083 176.018 176.117 -0.027 0.000 1.327 34 I CA -0.281 61.030 61.300 0.019 0.000 1.112 34 I CB 0.483 38.490 38.000 0.013 0.000 1.058 34 I HN -0.144 nan 8.210 nan 0.000 0.396 35 Q N 2.776 122.544 119.800 -0.053 0.000 2.296 35 Q HA 0.558 4.898 4.340 -0.000 0.000 0.263 35 Q C -1.056 174.915 176.000 -0.049 0.000 1.026 35 Q CA 0.630 56.397 55.803 -0.060 0.000 0.912 35 Q CB 1.109 29.802 28.738 -0.074 0.000 1.198 35 Q HN 0.473 nan 8.270 nan 0.000 0.407 36 L N 2.343 123.538 121.223 -0.046 0.000 2.362 36 L HA 0.494 4.834 4.340 -0.000 0.000 0.271 36 L C -0.534 176.308 176.870 -0.047 0.000 1.002 36 L CA -1.177 53.627 54.840 -0.060 0.000 0.818 36 L CB 2.041 44.052 42.059 -0.079 0.000 1.298 36 L HN 0.409 nan 8.230 nan 0.000 0.420 37 Q N 2.511 122.282 119.800 -0.049 0.000 2.347 37 Q HA 0.538 4.878 4.340 -0.000 0.000 0.262 37 Q C -1.496 174.513 176.000 0.014 0.000 0.980 37 Q CA -0.369 55.424 55.803 -0.017 0.000 0.867 37 Q CB 1.434 30.156 28.738 -0.028 0.000 1.242 37 Q HN 0.409 nan 8.270 nan 0.000 0.453 38 L N 2.814 124.058 121.223 0.035 0.000 2.312 38 L HA 0.652 4.992 4.340 -0.000 0.000 0.281 38 L C -0.231 176.707 176.870 0.113 0.000 1.070 38 L CA 0.201 55.087 54.840 0.076 0.000 0.805 38 L CB 1.634 43.732 42.059 0.066 0.000 1.174 38 L HN 0.838 nan 8.230 nan 0.000 0.434 39 S N 1.289 117.095 115.700 0.177 0.000 2.569 39 S HA 0.953 5.422 4.470 -0.000 0.000 0.280 39 S C -0.870 173.848 174.600 0.196 0.000 1.111 39 S CA -0.769 57.538 58.200 0.179 0.000 0.887 39 S CB 1.934 65.259 63.200 0.208 0.000 1.095 39 S HN 0.760 nan 8.310 nan 0.000 0.476 40 A N 1.082 123.990 122.820 0.146 0.000 2.303 40 A HA 0.659 4.978 4.320 -0.000 0.000 0.320 40 A C 0.555 178.202 177.584 0.105 0.000 1.192 40 A CA -0.717 51.379 52.037 0.099 0.000 0.821 40 A CB 0.760 19.802 19.000 0.071 0.000 1.188 40 A HN 0.960 nan 8.150 nan 0.000 0.492 41 E N 1.373 121.613 120.200 0.066 0.000 2.002 41 E HA 0.000 4.350 4.350 -0.000 0.000 0.196 41 E C 0.357 176.977 176.600 0.033 0.000 0.974 41 E CA 1.012 57.452 56.400 0.067 0.000 0.853 41 E CB 0.015 29.739 29.700 0.040 0.000 0.808 41 E HN 0.690 nan 8.360 nan 0.000 0.492 42 S N 0.223 115.925 115.700 0.004 0.000 2.652 42 S HA 0.211 4.681 4.470 -0.000 0.000 0.270 42 S C -0.346 174.259 174.600 0.008 0.000 1.243 42 S CA -0.811 57.391 58.200 0.004 0.000 0.999 42 S CB 1.657 64.852 63.200 -0.009 0.000 0.973 42 S HN 0.087 nan 8.310 nan 0.000 0.544 43 V N 1.938 121.859 119.914 0.012 0.000 2.617 43 V HA 0.302 4.422 4.120 -0.000 0.000 0.304 43 V C 1.562 177.662 176.094 0.011 0.000 1.040 43 V CA 1.240 63.549 62.300 0.016 0.000 1.149 43 V CB -0.427 31.405 31.823 0.015 0.000 0.914 43 V HN 1.273 nan 8.190 nan 0.000 0.487 44 G N 3.486 112.296 108.800 0.018 0.000 2.184 44 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.264 44 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.264 44 G C 0.041 174.952 174.900 0.018 0.000 0.975 44 G CA 0.367 45.477 45.100 0.017 0.000 0.642 44 G HN 0.732 nan 8.290 nan 0.000 0.536 45 E N -0.104 120.097 120.200 0.003 0.000 2.166 45 E HA 0.580 4.929 4.350 -0.000 0.000 0.275 45 E C 0.072 176.651 176.600 -0.036 0.000 0.941 45 E CA -0.389 55.992 56.400 -0.032 0.000 0.784 45 E CB 2.573 32.220 29.700 -0.087 0.000 1.115 45 E HN 0.778 nan 8.360 nan 0.000 0.399 46 V N -0.043 119.852 119.914 -0.033 0.000 3.007 46 V HA 0.533 4.653 4.120 -0.000 0.000 0.311 46 V C -1.395 174.630 176.094 -0.116 0.000 1.120 46 V CA -0.984 61.319 62.300 0.006 0.000 0.980 46 V CB 1.059 32.979 31.823 0.162 0.000 1.033 46 V HN 0.523 nan 8.190 nan 0.000 0.429 47 Y N 2.365 122.766 120.300 0.167 0.000 2.361 47 Y HA 0.747 5.297 4.550 -0.000 0.000 0.332 47 Y C 0.298 176.313 175.900 0.192 0.000 1.101 47 Y CA -0.930 57.304 58.100 0.223 0.000 1.137 47 Y CB 1.788 40.400 38.460 0.254 0.000 1.207 47 Y HN 0.551 nan 8.280 nan 0.000 0.463 48 I N 3.733 124.507 120.570 0.341 0.000 2.382 48 I HA 0.344 4.514 4.170 -0.000 0.000 0.285 48 I C -0.570 175.580 176.117 0.054 0.000 1.007 48 I CA -0.748 60.601 61.300 0.081 0.000 1.142 48 I CB 1.351 39.257 38.000 -0.156 0.000 1.289 48 I HN 0.454 nan 8.210 nan 0.000 0.453 49 K N 4.284 124.645 120.400 -0.064 0.000 2.323 49 K HA 0.361 4.681 4.320 -0.000 0.000 0.259 49 K C -0.274 176.206 176.600 -0.199 0.000 0.947 49 K CA -0.445 55.669 56.287 -0.290 0.000 0.819 49 K CB 1.892 34.101 32.500 -0.485 0.000 1.109 49 K HN 0.508 nan 8.250 nan 0.000 0.429 50 S N 2.033 117.620 115.700 -0.188 0.000 2.546 50 S HA -0.044 4.426 4.470 -0.000 0.000 0.290 50 S C 1.379 175.913 174.600 -0.110 0.000 1.262 50 S CA 0.093 58.232 58.200 -0.102 0.000 1.083 50 S CB 0.320 63.489 63.200 -0.052 0.000 0.859 50 S HN 0.745 nan 8.310 nan 0.000 0.495 51 T N 2.065 116.572 114.554 -0.078 0.000 2.951 51 T HA -0.041 4.308 4.350 -0.000 0.000 0.268 51 T C 1.463 176.129 174.700 -0.056 0.000 1.073 51 T CA 0.971 63.026 62.100 -0.074 0.000 1.134 51 T CB -0.215 68.615 68.868 -0.062 0.000 0.884 51 T HN 0.589 nan 8.240 nan 0.000 0.479 52 E N 2.096 122.276 120.200 -0.033 0.000 2.072 52 E HA -0.075 4.275 4.350 -0.000 0.000 0.191 52 E C 2.209 178.820 176.600 0.018 0.000 0.985 52 E CA 1.860 58.248 56.400 -0.019 0.000 0.801 52 E CB -0.404 29.270 29.700 -0.044 0.000 0.750 52 E HN 0.777 nan 8.360 nan 0.000 0.452 53 T N -4.492 110.082 114.554 0.034 0.000 3.044 53 T HA 0.328 4.678 4.350 -0.000 0.000 0.260 53 T C 1.484 176.162 174.700 -0.036 0.000 1.019 53 T CA 0.407 62.519 62.100 0.021 0.000 0.921 53 T CB 0.415 69.307 68.868 0.039 0.000 1.053 53 T HN 0.265 nan 8.240 nan 0.000 0.533 54 G N 1.539 110.284 108.800 -0.092 0.000 2.186 54 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.266 54 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.266 54 G C -0.049 174.697 174.900 -0.256 0.000 0.982 54 G CA 0.479 45.475 45.100 -0.173 0.000 0.670 54 G HN 0.685 nan 8.290 nan 0.000 0.533 55 Q N -0.988 118.708 119.800 -0.175 0.000 2.354 55 Q HA 0.515 4.854 4.340 -0.000 0.000 0.244 55 Q C -0.560 175.291 176.000 -0.249 0.000 0.969 55 Q CA -0.216 55.520 55.803 -0.111 0.000 0.885 55 Q CB 0.590 29.308 28.738 -0.035 0.000 1.241 55 Q HN 0.420 nan 8.270 nan 0.000 0.461 56 Y N 0.925 121.224 120.300 -0.002 0.000 2.341 56 Y HA 0.219 4.769 4.550 -0.000 0.000 0.337 56 Y C -0.042 175.842 175.900 -0.026 0.000 1.014 56 Y CA -0.927 57.179 58.100 0.011 0.000 1.111 56 Y CB 0.949 39.436 38.460 0.045 0.000 1.194 56 Y HN 0.509 nan 8.280 nan 0.000 0.462 57 L N 3.330 124.618 121.223 0.107 0.000 2.559 57 L HA 0.362 4.702 4.340 -0.000 0.000 0.282 57 L C -0.086 176.877 176.870 0.154 0.000 1.232 57 L CA 0.646 55.504 54.840 0.031 0.000 0.885 57 L CB -0.378 41.615 42.059 -0.111 0.000 1.131 57 L HN 0.777 nan 8.230 nan 0.000 0.498 58 A N 6.079 128.857 122.820 -0.071 0.000 2.610 58 A HA 0.734 5.054 4.320 -0.000 0.000 0.291 58 A C -1.260 176.240 177.584 -0.140 0.000 1.086 58 A CA -0.662 51.252 52.037 -0.207 0.000 0.677 58 A CB 1.332 19.808 19.000 -0.874 0.000 1.278 58 A HN 0.717 nan 8.150 nan 0.000 0.414 59 M N 2.252 121.912 119.600 0.100 0.000 2.213 59 M HA 0.383 4.863 4.480 -0.000 0.000 0.286 59 M C -1.280 175.285 176.300 0.443 0.000 1.008 59 M CA -0.573 54.906 55.300 0.298 0.000 0.937 59 M CB 1.455 34.273 32.600 0.363 0.000 1.600 59 M HN 1.017 nan 8.290 nan 0.000 0.450 60 D N 2.225 122.895 120.400 0.449 0.000 2.447 60 D HA 0.144 4.784 4.640 -0.000 0.000 0.265 60 D C 1.072 177.517 176.300 0.241 0.000 1.250 60 D CA 0.132 54.331 54.000 0.332 0.000 1.046 60 D CB 0.275 41.137 40.800 0.104 0.000 1.095 60 D HN 0.685 nan 8.370 nan 0.000 0.555 61 T N -3.875 110.801 114.554 0.203 0.000 3.051 61 T HA -0.097 4.253 4.350 -0.000 0.000 0.269 61 T C 0.454 175.241 174.700 0.145 0.000 1.127 61 T CA 0.804 63.010 62.100 0.176 0.000 1.107 61 T CB -0.309 68.668 68.868 0.182 0.000 0.898 61 T HN 0.404 nan 8.240 nan 0.000 0.517 62 D N 0.663 121.080 120.400 0.028 0.000 2.395 62 D HA 0.289 4.928 4.640 -0.000 0.000 0.213 62 D C 1.512 177.473 176.300 -0.566 0.000 1.110 62 D CA 0.558 54.488 54.000 -0.117 0.000 0.835 62 D CB 0.473 41.228 40.800 -0.075 0.000 0.965 62 D HN 0.595 nan 8.370 nan 0.000 0.505 63 G N 0.989 109.384 108.800 -0.674 0.000 2.176 63 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.232 63 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.232 63 G C -0.009 174.684 174.900 -0.346 0.000 0.986 63 G CA -0.398 44.143 45.100 -0.932 0.000 0.643 63 G HN 0.189 nan 8.290 nan 0.000 0.522 64 L N 1.048 122.187 121.223 -0.139 0.000 2.312 64 L HA 0.610 4.949 4.340 -0.000 0.000 0.281 64 L C 0.964 177.917 176.870 0.139 0.000 1.070 64 L CA -0.470 54.363 54.840 -0.012 0.000 0.805 64 L CB 1.371 43.432 42.059 0.003 0.000 1.174 64 L HN 0.136 nan 8.230 nan 0.000 0.434 65 L N 4.588 125.874 121.223 0.104 0.000 2.349 65 L HA 0.342 4.682 4.340 -0.000 0.000 0.275 65 L C -0.658 176.322 176.870 0.183 0.000 1.115 65 L CA -0.240 54.669 54.840 0.115 0.000 0.820 65 L CB 0.374 42.454 42.059 0.035 0.000 1.135 65 L HN 0.618 nan 8.230 nan 0.000 0.445 66 Y N 0.641 120.978 120.300 0.062 0.000 2.615 66 Y HA 0.713 5.263 4.550 -0.000 0.000 0.341 66 Y C 0.046 175.983 175.900 0.062 0.000 1.089 66 Y CA -1.496 56.631 58.100 0.045 0.000 1.049 66 Y CB 1.141 39.627 38.460 0.043 0.000 1.296 66 Y HN 0.467 nan 8.280 nan 0.000 0.470 67 G N 1.254 110.120 108.800 0.111 0.000 2.372 67 G HA2 0.373 4.333 3.960 -0.000 0.000 0.286 67 G HA3 0.373 4.333 3.960 -0.000 0.000 0.286 67 G C -0.768 174.260 174.900 0.213 0.000 1.153 67 G CA -0.384 44.758 45.100 0.070 0.000 0.985 67 G HN 0.640 nan 8.290 nan 0.000 0.429 68 S N 1.864 117.644 115.700 0.133 0.000 2.457 68 S HA 0.176 4.646 4.470 -0.000 0.000 0.289 68 S C 1.310 176.051 174.600 0.234 0.000 1.163 68 S CA -0.605 57.755 58.200 0.268 0.000 1.078 68 S CB 1.111 64.430 63.200 0.198 0.000 0.987 68 S HN 0.657 nan 8.310 nan 0.000 0.482 69 Q N 2.080 121.997 119.800 0.194 0.000 2.369 69 Q HA 0.028 4.367 4.340 -0.000 0.000 0.206 69 Q C 0.516 176.628 176.000 0.186 0.000 0.963 69 Q CA 0.701 56.596 55.803 0.154 0.000 0.894 69 Q CB 0.087 28.884 28.738 0.099 0.000 0.965 69 Q HN 0.828 nan 8.270 nan 0.000 0.475 70 T N -1.587 113.073 114.554 0.175 0.000 2.906 70 T HA 0.493 4.842 4.350 -0.000 0.000 0.295 70 T C -2.913 171.749 174.700 -0.064 0.000 1.061 70 T CA -2.431 59.727 62.100 0.097 0.000 1.000 70 T CB 2.225 71.113 68.868 0.034 0.000 1.103 70 T HN -0.230 nan 8.240 nan 0.000 0.486 71 P HA 0.322 nan 4.420 nan 0.000 0.280 71 P C -0.928 176.206 177.300 -0.277 0.000 1.244 71 P CA -0.252 62.426 63.100 -0.703 0.000 0.784 71 P CB 0.586 31.589 31.700 -1.162 0.000 0.913 72 N N 0.904 119.527 118.700 -0.129 0.000 3.277 72 N HA 0.076 4.816 4.740 -0.000 0.000 0.278 72 N C 0.568 176.088 175.510 0.017 0.000 1.544 72 N CA -0.779 52.251 53.050 -0.034 0.000 0.869 72 N CB 0.967 39.455 38.487 0.001 0.000 1.584 72 N HN 0.305 nan 8.380 nan 0.000 0.564 73 E N -0.093 120.104 120.200 -0.006 0.000 2.265 73 E HA -0.158 4.192 4.350 -0.000 0.000 0.196 73 E C 0.509 177.042 176.600 -0.112 0.000 0.996 73 E CA 1.264 57.632 56.400 -0.053 0.000 0.832 73 E CB -0.293 29.367 29.700 -0.067 0.000 0.756 73 E HN 0.567 nan 8.360 nan 0.000 0.491 74 E N -0.174 119.996 120.200 -0.051 0.000 2.511 74 E HA -0.009 4.341 4.350 -0.000 0.000 0.196 74 E C 0.876 177.374 176.600 -0.171 0.000 1.066 74 E CA 0.224 56.590 56.400 -0.057 0.000 0.871 74 E CB 0.154 29.938 29.700 0.141 0.000 0.863 74 E HN 0.366 nan 8.360 nan 0.000 0.520 75 C N 0.658 119.878 119.300 -0.132 0.000 2.906 75 C HA 0.210 4.670 4.460 -0.000 0.000 0.274 75 C C 0.488 175.340 174.990 -0.230 0.000 1.257 75 C CA -0.595 58.396 59.018 -0.045 0.000 1.695 75 C CB -0.549 27.283 27.740 0.154 0.000 1.958 75 C HN 0.241 nan 8.230 nan 0.000 0.619 76 L N 1.548 122.476 121.223 -0.491 0.000 2.265 76 L HA 0.520 4.860 4.340 -0.000 0.000 0.288 76 L C -0.778 175.668 176.870 -0.706 0.000 1.058 76 L CA -0.061 54.431 54.840 -0.581 0.000 0.809 76 L CB -0.242 41.541 42.059 -0.459 0.000 1.179 76 L HN 0.073 nan 8.230 nan 0.000 0.429 77 F N 4.385 124.266 119.950 -0.116 0.000 2.546 77 F HA 0.507 5.034 4.527 -0.000 0.000 0.320 77 F C -0.189 175.615 175.800 0.006 0.000 1.076 77 F CA -0.781 57.219 58.000 -0.000 0.000 0.928 77 F CB 1.438 40.505 39.000 0.111 0.000 1.189 77 F HN 0.130 nan 8.300 nan 0.000 0.465 78 L N 2.293 123.615 121.223 0.165 0.000 2.283 78 L HA 0.329 4.669 4.340 -0.000 0.000 0.287 78 L C 0.099 177.018 176.870 0.081 0.000 1.073 78 L CA -0.335 54.556 54.840 0.085 0.000 0.822 78 L CB 0.741 42.816 42.059 0.027 0.000 1.186 78 L HN 0.639 nan 8.230 nan 0.000 0.436 79 E N 5.142 125.365 120.200 0.037 0.000 2.194 79 E HA 0.243 4.593 4.350 -0.000 0.000 0.284 79 E C -0.852 175.661 176.600 -0.144 0.000 1.035 79 E CA -0.702 55.603 56.400 -0.158 0.000 0.836 79 E CB 0.650 30.348 29.700 -0.004 0.000 1.070 79 E HN 0.418 nan 8.360 nan 0.000 0.401 80 R N 4.665 125.047 120.500 -0.196 0.000 2.476 80 R HA 0.310 4.650 4.340 -0.000 0.000 0.305 80 R C -0.407 175.835 176.300 -0.096 0.000 0.965 80 R CA -0.877 55.179 56.100 -0.074 0.000 0.867 80 R CB 1.324 31.641 30.300 0.028 0.000 1.176 80 R HN 0.699 nan 8.270 nan 0.000 0.447 81 L N 2.352 123.525 121.223 -0.083 0.000 2.490 81 L HA 0.046 4.386 4.340 -0.000 0.000 0.274 81 L C 0.314 177.153 176.870 -0.052 0.000 1.201 81 L CA 0.386 55.164 54.840 -0.104 0.000 0.869 81 L CB 0.592 42.554 42.059 -0.161 0.000 1.123 81 L HN 0.426 nan 8.230 nan 0.000 0.484 82 E N 2.440 122.622 120.200 -0.030 0.000 2.214 82 E HA 0.113 4.463 4.350 -0.000 0.000 0.274 82 E C -0.119 176.503 176.600 0.037 0.000 0.977 82 E CA -0.313 56.097 56.400 0.017 0.000 0.827 82 E CB 1.400 31.120 29.700 0.033 0.000 1.130 82 E HN 0.419 nan 8.360 nan 0.000 0.394 83 E N 1.897 122.125 120.200 0.046 0.000 2.435 83 E HA -0.125 4.225 4.350 -0.000 0.000 0.210 83 E C 0.181 176.832 176.600 0.084 0.000 1.321 83 E CA 0.377 56.819 56.400 0.069 0.000 1.073 83 E CB -0.058 29.667 29.700 0.042 0.000 1.086 83 E HN 0.326 nan 8.360 nan 0.000 0.512 84 N N -1.405 117.367 118.700 0.120 0.000 2.486 84 N HA 0.005 4.745 4.740 -0.000 0.000 0.242 84 N C 0.016 175.720 175.510 0.324 0.000 1.083 84 N CA 0.184 53.311 53.050 0.128 0.000 0.844 84 N CB 0.614 39.129 38.487 0.046 0.000 1.527 84 N HN 0.155 nan 8.380 nan 0.000 0.462 85 H N -1.699 117.470 119.070 0.165 0.000 3.636 85 H HA -0.133 4.423 4.556 -0.000 0.000 0.179 85 H C -0.723 174.743 175.328 0.229 0.000 0.968 85 H CA 0.793 56.950 56.048 0.182 0.000 1.220 85 H CB -1.701 28.136 29.762 0.125 0.000 1.023 85 H HN 0.305 nan 8.280 nan 0.000 0.366 86 Y N 0.734 121.074 120.300 0.068 0.000 2.300 86 Y HA 0.328 4.878 4.550 -0.000 0.000 0.328 86 Y C 1.130 177.035 175.900 0.008 0.000 1.270 86 Y CA -0.611 57.530 58.100 0.068 0.000 1.352 86 Y CB 0.647 39.139 38.460 0.054 0.000 1.286 86 Y HN 0.105 nan 8.280 nan 0.000 0.536 87 N N 0.223 119.023 118.700 0.167 0.000 2.430 87 N HA 0.284 5.024 4.740 -0.000 0.000 0.298 87 N C -0.705 174.789 175.510 -0.027 0.000 1.130 87 N CA -0.420 52.607 53.050 -0.039 0.000 0.894 87 N CB 1.731 40.077 38.487 -0.234 0.000 1.209 87 N HN 0.616 nan 8.380 nan 0.000 0.503 88 T N -1.564 112.899 114.554 -0.152 0.000 2.943 88 T HA 0.579 4.929 4.350 -0.000 0.000 0.284 88 T C -0.822 173.704 174.700 -0.290 0.000 1.015 88 T CA -0.446 61.627 62.100 -0.045 0.000 1.042 88 T CB 0.714 69.587 68.868 0.008 0.000 1.055 88 T HN 0.325 nan 8.240 nan 0.000 0.500 89 Y N 0.856 121.324 120.300 0.281 0.000 2.402 89 Y HA 0.535 5.085 4.550 -0.000 0.000 0.325 89 Y C -0.211 175.869 175.900 0.299 0.000 1.009 89 Y CA -1.033 57.172 58.100 0.176 0.000 1.278 89 Y CB 1.277 39.663 38.460 -0.124 0.000 1.105 89 Y HN 0.752 nan 8.280 nan 0.000 0.476 90 I N 2.042 122.805 120.570 0.322 0.000 2.437 90 I HA 0.397 4.567 4.170 -0.000 0.000 0.298 90 I C 0.307 176.576 176.117 0.253 0.000 0.984 90 I CA -0.423 60.934 61.300 0.095 0.000 1.214 90 I CB 1.172 38.980 38.000 -0.320 0.000 1.365 90 I HN 0.536 nan 8.210 nan 0.000 0.469 91 S N 6.034 121.875 115.700 0.235 0.000 2.596 91 S HA -0.046 4.424 4.470 -0.000 0.000 0.298 91 S C 1.143 175.675 174.600 -0.114 0.000 1.255 91 S CA 0.243 58.472 58.200 0.049 0.000 1.083 91 S CB 0.381 63.725 63.200 0.240 0.000 0.837 91 S HN 0.843 nan 8.310 nan 0.000 0.499 92 K N 4.436 124.686 120.400 -0.250 0.000 2.057 92 K HA -0.107 4.213 4.320 -0.000 0.000 0.206 92 K C 2.145 178.592 176.600 -0.256 0.000 1.050 92 K CA 1.516 57.670 56.287 -0.220 0.000 0.935 92 K CB -0.228 32.124 32.500 -0.247 0.000 0.715 92 K HN 0.737 nan 8.250 nan 0.000 0.439 93 K N -0.245 119.943 120.400 -0.353 0.000 2.063 93 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 93 K C 0.748 176.966 176.600 -0.636 0.000 1.048 93 K CA 1.505 57.485 56.287 -0.512 0.000 0.928 93 K CB 0.012 32.135 32.500 -0.630 0.000 0.713 93 K HN 0.344 nan 8.250 nan 0.000 0.442 94 H N -0.803 118.183 119.070 -0.141 0.000 2.503 94 H HA 0.273 4.829 4.556 -0.000 0.000 0.296 94 H C 1.022 176.177 175.328 -0.289 0.000 1.097 94 H CA 0.367 56.249 56.048 -0.277 0.000 1.055 94 H CB 0.742 30.318 29.762 -0.310 0.000 1.580 94 H HN 0.299 nan 8.280 nan 0.000 0.546 95 A N 1.635 124.354 122.820 -0.168 0.000 1.940 95 A HA -0.191 4.128 4.320 -0.000 0.000 0.219 95 A C 2.297 179.790 177.584 -0.150 0.000 1.176 95 A CA 1.622 53.566 52.037 -0.156 0.000 0.631 95 A CB -0.080 18.847 19.000 -0.123 0.000 0.814 95 A HN 0.425 nan 8.150 nan 0.000 0.446 96 E N 1.097 121.206 120.200 -0.152 0.000 2.409 96 E HA -0.186 4.164 4.350 -0.000 0.000 0.198 96 E C 0.872 177.379 176.600 -0.155 0.000 1.024 96 E CA 1.408 57.733 56.400 -0.124 0.000 0.861 96 E CB -0.328 29.306 29.700 -0.110 0.000 0.788 96 E HN 0.728 nan 8.360 nan 0.000 0.521 97 K N 0.593 120.819 120.400 -0.290 0.000 2.373 97 K HA 0.182 4.502 4.320 -0.000 0.000 0.202 97 K C -0.408 176.071 176.600 -0.203 0.000 1.025 97 K CA 0.024 56.095 56.287 -0.361 0.000 1.115 97 K CB -0.169 31.816 32.500 -0.860 0.000 0.858 97 K HN -0.016 nan 8.250 nan 0.000 0.525 98 N N 1.324 119.926 118.700 -0.163 0.000 2.669 98 N HA -0.174 4.566 4.740 -0.000 0.000 0.266 98 N C -1.493 173.910 175.510 -0.179 0.000 1.024 98 N CA 0.259 53.159 53.050 -0.249 0.000 0.766 98 N CB -0.504 37.946 38.487 -0.063 0.000 0.898 98 N HN 0.293 nan 8.380 nan 0.000 0.548 99 W N 1.638 122.732 121.300 -0.342 0.000 2.308 99 W HA 0.452 5.112 4.660 0.000 0.000 0.311 99 W C -0.004 176.365 176.519 -0.250 0.000 1.088 99 W CA -0.720 56.534 57.345 -0.152 0.000 1.309 99 W CB -0.349 29.108 29.460 -0.005 0.000 1.229 99 W HN 0.070 nan 8.180 nan 0.000 0.427 100 F N 1.575 121.650 119.950 0.209 0.000 2.432 100 F HA 0.405 4.932 4.527 -0.000 0.000 0.329 100 F C 0.634 176.524 175.800 0.151 0.000 1.076 100 F CA -1.227 56.864 58.000 0.152 0.000 1.018 100 F CB 0.731 39.758 39.000 0.045 0.000 1.201 100 F HN -0.285 nan 8.300 nan 0.000 0.489 101 V N 2.056 122.176 119.914 0.343 0.000 2.540 101 V HA 0.384 4.504 4.120 -0.000 0.000 0.297 101 V C 0.491 176.790 176.094 0.342 0.000 1.024 101 V CA 0.229 62.629 62.300 0.167 0.000 1.105 101 V CB -0.062 31.663 31.823 -0.163 0.000 0.938 101 V HN 0.881 nan 8.190 nan 0.000 0.482 102 G N 4.727 113.684 108.800 0.262 0.000 2.731 102 G HA2 0.644 4.604 3.960 -0.000 0.000 0.298 102 G HA3 0.644 4.604 3.960 -0.000 0.000 0.298 102 G C -1.432 173.570 174.900 0.169 0.000 1.424 102 G CA -0.750 44.496 45.100 0.243 0.000 1.029 102 G HN 0.573 nan 8.290 nan 0.000 0.518 103 L N 1.601 122.896 121.223 0.121 0.000 2.325 103 L HA 0.491 4.831 4.340 -0.000 0.000 0.278 103 L C 0.521 177.363 176.870 -0.047 0.000 1.023 103 L CA -0.969 53.884 54.840 0.023 0.000 0.811 103 L CB 2.092 44.160 42.059 0.015 0.000 1.249 103 L HN 0.384 nan 8.230 nan 0.000 0.431 104 K N 1.461 121.824 120.400 -0.061 0.000 2.120 104 K HA 0.151 4.471 4.320 -0.000 0.000 0.245 104 K C 0.624 177.197 176.600 -0.044 0.000 1.024 104 K CA -0.470 55.786 56.287 -0.052 0.000 0.906 104 K CB 0.988 33.461 32.500 -0.046 0.000 1.051 104 K HN 0.417 nan 8.250 nan 0.000 0.491 105 K N 1.080 121.474 120.400 -0.010 0.000 2.280 105 K HA -0.152 4.167 4.320 -0.000 0.000 0.202 105 K C 1.245 177.918 176.600 0.122 0.000 1.047 105 K CA 1.463 57.776 56.287 0.043 0.000 0.942 105 K CB -0.022 32.484 32.500 0.010 0.000 0.739 105 K HN 0.481 nan 8.250 nan 0.000 0.457 106 N N -0.874 117.844 118.700 0.031 0.000 2.322 106 N HA 0.011 4.751 4.740 -0.000 0.000 0.194 106 N C 0.821 176.243 175.510 -0.147 0.000 1.126 106 N CA 0.885 53.947 53.050 0.021 0.000 0.845 106 N CB 0.656 39.142 38.487 -0.002 0.000 0.976 106 N HN 0.167 nan 8.380 nan 0.000 0.475 107 G N -1.063 107.465 108.800 -0.455 0.000 2.176 107 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.253 107 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.253 107 G C -0.230 174.453 174.900 -0.362 0.000 0.979 107 G CA 0.293 44.843 45.100 -0.917 0.000 0.641 107 G HN 0.438 nan 8.290 nan 0.000 0.530 108 S N 0.570 116.150 115.700 -0.199 0.000 2.545 108 S HA 0.485 4.955 4.470 -0.000 0.000 0.275 108 S C 1.238 175.792 174.600 -0.078 0.000 1.299 108 S CA -0.066 58.069 58.200 -0.107 0.000 1.048 108 S CB 0.944 64.103 63.200 -0.069 0.000 0.938 108 S HN 1.369 nan 8.310 nan 0.000 0.496 109 C N 3.826 123.097 119.300 -0.048 0.000 2.703 109 C HA 0.400 4.860 4.460 -0.000 0.000 0.411 109 C C 0.275 175.255 174.990 -0.017 0.000 1.290 109 C CA -1.014 57.994 59.018 -0.018 0.000 2.054 109 C CB -0.584 27.150 27.740 -0.009 0.000 2.732 109 C HN 0.662 nan 8.230 nan 0.000 0.650 110 K N 1.884 122.284 120.400 0.000 0.000 2.098 110 K HA 0.416 4.736 4.320 -0.000 0.000 0.258 110 K C -0.036 176.543 176.600 -0.036 0.000 0.973 110 K CA -0.304 55.976 56.287 -0.012 0.000 0.898 110 K CB 1.039 33.547 32.500 0.014 0.000 1.057 110 K HN 0.739 nan 8.250 nan 0.000 0.447 111 R N 0.063 120.515 120.500 -0.079 0.000 2.441 111 R HA 0.110 4.450 4.340 -0.000 0.000 0.284 111 R C 1.566 177.725 176.300 -0.236 0.000 1.070 111 R CA -0.121 55.874 56.100 -0.174 0.000 1.047 111 R CB 0.529 30.710 30.300 -0.198 0.000 1.016 111 R HN 0.890 nan 8.270 nan 0.000 0.477 112 G N 3.706 112.248 108.800 -0.430 0.000 2.556 112 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.220 112 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.220 112 G C -0.772 173.808 174.900 -0.534 0.000 1.156 112 G CA 0.599 45.362 45.100 -0.562 0.000 0.766 112 G HN 0.517 nan 8.290 nan 0.000 0.583 113 P HA 0.012 nan 4.420 nan 0.000 0.233 113 P C 1.299 178.626 177.300 0.046 0.000 1.167 113 P CA 0.561 63.627 63.100 -0.057 0.000 0.770 113 P CB 0.188 31.878 31.700 -0.016 0.000 0.837 114 R N 0.022 120.507 120.500 -0.024 0.000 2.300 114 R HA 0.110 4.450 4.340 -0.000 0.000 0.199 114 R C 1.097 177.450 176.300 0.089 0.000 0.920 114 R CA 0.511 56.631 56.100 0.034 0.000 1.046 114 R CB -0.638 29.657 30.300 -0.008 0.000 0.984 114 R HN 0.302 nan 8.270 nan 0.000 0.493 115 T N -1.362 113.271 114.554 0.133 0.000 2.922 115 T HA 0.343 4.693 4.350 -0.000 0.000 0.285 115 T C -0.152 174.754 174.700 0.344 0.000 1.005 115 T CA -0.381 61.844 62.100 0.208 0.000 1.061 115 T CB 2.174 71.219 68.868 0.295 0.000 1.007 115 T HN 0.131 nan 8.240 nan 0.000 0.502 116 H N 0.334 119.493 119.070 0.149 0.000 3.046 116 H HA 0.188 4.744 4.556 -0.000 0.000 0.361 116 H C -1.069 174.204 175.328 -0.091 0.000 1.235 116 H CA -0.810 55.339 56.048 0.169 0.000 1.146 116 H CB 1.344 31.217 29.762 0.186 0.000 1.859 116 H HN 0.770 nan 8.280 nan 0.000 0.548 117 Y N 1.327 121.352 120.300 -0.459 0.000 2.996 117 Y HA -0.032 4.518 4.550 -0.000 0.000 0.347 117 Y C 1.704 177.590 175.900 -0.023 0.000 1.276 117 Y CA 2.567 60.513 58.100 -0.257 0.000 1.601 117 Y CB 0.093 38.474 38.460 -0.132 0.000 1.193 117 Y HN 0.950 nan 8.280 nan 0.000 0.582 118 G N 1.517 110.339 108.800 0.037 0.000 2.339 118 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.209 118 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.209 118 G C -0.027 174.850 174.900 -0.038 0.000 1.015 118 G CA -0.330 44.793 45.100 0.039 0.000 0.635 118 G HN 0.537 nan 8.290 nan 0.000 0.499 119 Q N 0.588 120.341 119.800 -0.079 0.000 2.352 119 Q HA 0.522 4.862 4.340 -0.000 0.000 0.260 119 Q C 1.144 177.057 176.000 -0.145 0.000 0.976 119 Q CA 0.268 56.016 55.803 -0.091 0.000 0.881 119 Q CB 1.485 30.177 28.738 -0.076 0.000 1.235 119 Q HN 0.361 nan 8.270 nan 0.000 0.419 120 K N 1.927 122.248 120.400 -0.132 0.000 2.148 120 K HA -0.152 4.168 4.320 -0.000 0.000 0.204 120 K C 1.812 178.289 176.600 -0.205 0.000 1.050 120 K CA 1.166 57.352 56.287 -0.169 0.000 0.942 120 K CB -0.133 32.282 32.500 -0.142 0.000 0.724 120 K HN 0.753 nan 8.250 nan 0.000 0.446 121 A N 1.463 124.186 122.820 -0.162 0.000 2.009 121 A HA -0.191 4.128 4.320 -0.000 0.000 0.222 121 A C 1.941 179.419 177.584 -0.176 0.000 1.175 121 A CA 1.961 53.906 52.037 -0.153 0.000 0.651 121 A CB -0.903 18.052 19.000 -0.075 0.000 0.815 121 A HN 0.614 nan 8.150 nan 0.000 0.459 122 I N -3.619 116.843 120.570 -0.181 0.000 3.875 122 I HA 0.396 4.566 4.170 -0.000 0.000 0.329 122 I C -0.309 175.777 176.117 -0.052 0.000 1.295 122 I CA -0.209 61.031 61.300 -0.101 0.000 1.129 122 I CB 0.064 37.822 38.000 -0.404 0.000 1.008 122 I HN 0.010 nan 8.210 nan 0.000 0.413 123 L N 1.704 122.782 121.223 -0.241 0.000 2.305 123 L HA 0.547 4.887 4.340 -0.000 0.000 0.284 123 L C -1.209 175.595 176.870 -0.110 0.000 1.013 123 L CA -0.400 54.410 54.840 -0.050 0.000 0.819 123 L CB 1.408 43.416 42.059 -0.085 0.000 1.227 123 L HN -0.009 nan 8.230 nan 0.000 0.417 124 F N 3.501 123.648 119.950 0.327 0.000 2.529 124 F HA 0.427 4.954 4.527 -0.000 0.000 0.320 124 F C -0.321 175.506 175.800 0.045 0.000 1.118 124 F CA -0.674 57.462 58.000 0.227 0.000 0.915 124 F CB 2.023 41.172 39.000 0.249 0.000 1.161 124 F HN 0.188 nan 8.300 nan 0.000 0.445 125 L N 7.212 128.372 121.223 -0.104 0.000 2.255 125 L HA 0.564 4.904 4.340 -0.000 0.000 0.289 125 L C -2.373 174.503 176.870 0.010 0.000 1.046 125 L CA -2.174 52.446 54.840 -0.368 0.000 0.816 125 L CB 0.472 42.089 42.059 -0.736 0.000 1.197 125 L HN 0.207 nan 8.230 nan 0.000 0.427 126 P HA 0.126 nan 4.420 nan 0.000 0.271 126 P C -1.245 176.094 177.300 0.066 0.000 1.216 126 P CA -0.282 62.882 63.100 0.107 0.000 0.771 126 P CB 1.073 32.847 31.700 0.124 0.000 0.864 127 L N 5.573 126.846 121.223 0.084 0.000 2.485 127 L HA 0.398 4.738 4.340 -0.000 0.000 0.260 127 L C -2.492 174.405 176.870 0.046 0.000 0.998 127 L CA -2.365 52.514 54.840 0.065 0.000 0.883 127 L CB 1.215 43.339 42.059 0.110 0.000 1.196 127 L HN 0.169 nan 8.230 nan 0.000 0.443 128 P HA 0.124 nan 4.420 nan 0.000 0.271 128 P C -0.157 177.147 177.300 0.007 0.000 1.226 128 P CA -0.160 62.952 63.100 0.020 0.000 0.765 128 P CB 0.871 32.584 31.700 0.021 0.000 0.835 129 V N 1.635 121.546 119.914 -0.005 0.000 2.614 129 V HA 0.558 4.678 4.120 -0.000 0.000 0.291 129 V C 0.067 176.150 176.094 -0.017 0.000 1.049 129 V CA 0.030 62.317 62.300 -0.021 0.000 1.038 129 V CB 0.059 31.858 31.823 -0.040 0.000 0.980 129 V HN 0.759 nan 8.190 nan 0.000 0.481 130 S N 0.000 115.688 115.700 -0.020 0.000 2.498 130 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 130 S CA 0.000 58.190 58.200 -0.016 0.000 1.107 130 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 130 S HN 0.000 nan 8.310 nan 0.000 0.517