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 1pd8_1_A DATA FIRST_RESID 1 DATA SEQUENCE VGSLNCIVAV SQNMGIGKNG DLPWPPLRNE FRYFQRMTTT SSVEGKQNLV DATA SEQUENCE IMGKKTWFSI PEKNRPLKGR INLVLSRELK EPPQGAHFLS RSLDDALKLT DATA SEQUENCE EQPELANKVD MVWIVGGSSV YKEAMNHPGH LKLFVTRIMQ DFESDTFFPE DATA SEQUENCE IDLEKYKLLP EYPGVLSDVQ EEKGIKYKFE VYEKND 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.083 176.094 -0.018 0.000 1.182 1 V CA 0.000 62.285 62.300 -0.024 0.000 1.235 1 V CB 0.000 31.802 31.823 -0.035 0.000 1.184 2 G N 1.572 110.355 108.800 -0.029 0.000 3.086 2 G HA2 0.384 4.335 3.960 -0.014 0.000 0.159 2 G HA3 0.384 4.335 3.960 -0.014 0.000 0.159 2 G C 0.327 175.200 174.900 -0.045 0.000 1.654 2 G CA 0.055 45.141 45.100 -0.024 0.000 1.078 2 G HN 0.750 nan 8.290 nan 0.000 0.558 3 S N -0.458 115.195 115.700 -0.078 0.000 2.549 3 S HA 0.202 4.663 4.470 -0.014 0.000 0.286 3 S C -0.263 174.200 174.600 -0.228 0.000 1.314 3 S CA -0.225 57.891 58.200 -0.140 0.000 1.062 3 S CB 0.663 63.753 63.200 -0.183 0.000 0.865 3 S HN 0.398 nan 8.310 nan 0.000 0.498 4 L N 6.090 127.188 121.223 -0.207 0.000 2.265 4 L HA 0.493 4.824 4.340 -0.014 0.000 0.289 4 L C -0.457 176.266 176.870 -0.245 0.000 1.033 4 L CA 0.160 54.877 54.840 -0.205 0.000 0.814 4 L CB 0.358 42.342 42.059 -0.125 0.000 1.203 4 L HN 0.586 nan 8.230 nan 0.000 0.423 5 N N 3.626 122.134 118.700 -0.319 0.000 2.284 5 N HA 0.514 5.245 4.740 -0.014 0.000 0.289 5 N C -1.641 173.907 175.510 0.065 0.000 1.179 5 N CA -0.527 52.369 53.050 -0.257 0.000 0.774 5 N CB 1.932 39.811 38.487 -1.012 0.000 1.548 5 N HN 0.414 nan 8.380 nan 0.000 0.473 6 C N 1.160 120.643 119.300 0.305 0.000 2.455 6 C HA 0.660 5.111 4.460 -0.014 0.000 0.320 6 C C 0.188 175.544 174.990 0.609 0.000 1.226 6 C CA -0.647 58.663 59.018 0.486 0.000 1.569 6 C CB 0.435 28.444 27.740 0.449 0.000 2.200 6 C HN 0.681 nan 8.230 nan 0.000 0.491 7 I N 2.860 123.812 120.570 0.636 0.000 2.533 7 I HA 0.817 4.979 4.170 -0.014 0.000 0.290 7 I C -1.229 175.142 176.117 0.424 0.000 1.056 7 I CA -0.214 61.410 61.300 0.539 0.000 1.057 7 I CB 1.411 39.685 38.000 0.457 0.000 1.240 7 I HN 0.504 nan 8.210 nan 0.000 0.423 8 V N 6.447 126.479 119.914 0.196 0.000 3.077 8 V HA 0.847 4.958 4.120 -0.014 0.000 0.299 8 V C -1.272 174.817 176.094 -0.008 0.000 1.276 8 V CA -0.230 62.084 62.300 0.024 0.000 0.993 8 V CB 2.176 33.663 31.823 -0.560 0.000 1.076 8 V HN 0.848 nan 8.190 nan 0.000 0.434 9 A N 4.874 127.725 122.820 0.051 0.000 2.318 9 A HA 0.918 5.229 4.320 -0.014 0.000 0.324 9 A C -0.862 176.743 177.584 0.036 0.000 1.170 9 A CA -0.296 51.739 52.037 -0.003 0.000 0.810 9 A CB 1.465 20.480 19.000 0.025 0.000 1.198 9 A HN 1.739 nan 8.150 nan 0.000 0.484 10 V N 0.834 120.677 119.914 -0.118 0.000 2.789 10 V HA 0.817 4.928 4.120 -0.014 0.000 0.311 10 V C 0.271 176.309 176.094 -0.093 0.000 1.073 10 V CA -0.372 61.922 62.300 -0.010 0.000 0.921 10 V CB 1.085 32.862 31.823 -0.076 0.000 1.009 10 V HN 1.164 nan 8.190 nan 0.000 0.426 11 S N 2.039 117.805 115.700 0.110 0.000 2.655 11 S HA 0.297 4.758 4.470 -0.014 0.000 0.265 11 S C 0.758 175.428 174.600 0.118 0.000 1.240 11 S CA -0.258 58.036 58.200 0.158 0.000 0.986 11 S CB 1.094 64.587 63.200 0.488 0.000 0.985 11 S HN 0.781 nan 8.310 nan 0.000 0.562 12 Q N 0.865 120.728 119.800 0.106 0.000 2.226 12 Q HA -0.113 4.218 4.340 -0.014 0.000 0.204 12 Q C 1.012 177.077 176.000 0.107 0.000 0.975 12 Q CA 1.352 57.197 55.803 0.070 0.000 0.866 12 Q CB -0.372 28.385 28.738 0.031 0.000 0.915 12 Q HN 0.850 nan 8.270 nan 0.000 0.440 13 N N -0.455 118.341 118.700 0.160 0.000 2.370 13 N HA -0.016 4.715 4.740 -0.014 0.000 0.198 13 N C 0.237 175.934 175.510 0.311 0.000 1.156 13 N CA 0.162 53.338 53.050 0.211 0.000 0.839 13 N CB 0.401 39.028 38.487 0.233 0.000 0.989 13 N HN 0.012 nan 8.380 nan 0.000 0.468 14 M N -1.366 118.387 119.600 0.255 0.000 2.943 14 M HA -0.113 4.359 4.480 -0.014 0.000 0.198 14 M C 0.341 176.819 176.300 0.297 0.000 0.606 14 M CA 0.143 55.622 55.300 0.299 0.000 0.744 14 M CB -1.987 30.836 32.600 0.372 0.000 2.671 14 M HN 0.376 nan 8.290 nan 0.000 0.342 15 G N 0.728 109.630 108.800 0.170 0.000 2.365 15 G HA2 0.456 4.407 3.960 -0.014 0.000 0.249 15 G HA3 0.456 4.407 3.960 -0.014 0.000 0.249 15 G C 0.961 175.856 174.900 -0.008 0.000 1.288 15 G CA -0.063 44.934 45.100 -0.171 0.000 0.887 15 G HN 0.905 nan 8.290 nan 0.000 0.524 16 I N 0.203 120.698 120.570 -0.124 0.000 4.288 16 I HA 0.573 4.735 4.170 -0.014 0.000 0.331 16 I C 0.736 176.745 176.117 -0.181 0.000 1.322 16 I CA -0.085 61.218 61.300 0.006 0.000 1.149 16 I CB 0.757 38.864 38.000 0.179 0.000 1.112 16 I HN 0.578 nan 8.210 nan 0.000 0.403 17 G N 0.937 109.575 108.800 -0.271 0.000 2.576 17 G HA2 0.510 4.461 3.960 -0.014 0.000 0.290 17 G HA3 0.510 4.461 3.960 -0.014 0.000 0.290 17 G C -2.041 172.702 174.900 -0.262 0.000 1.442 17 G CA -0.749 44.179 45.100 -0.287 0.000 0.792 17 G HN 0.052 nan 8.290 nan 0.000 0.491 18 K N 0.792 121.054 120.400 -0.229 0.000 2.615 18 K HA 0.294 4.605 4.320 -0.014 0.000 0.249 18 K C -0.212 176.317 176.600 -0.117 0.000 0.977 18 K CA -0.692 55.501 56.287 -0.156 0.000 0.833 18 K CB 0.723 33.135 32.500 -0.148 0.000 1.208 18 K HN 0.512 nan 8.250 nan 0.000 0.443 19 N N 2.499 121.155 118.700 -0.075 0.000 2.714 19 N HA -0.212 4.519 4.740 -0.014 0.000 0.252 19 N C 0.472 175.944 175.510 -0.063 0.000 1.014 19 N CA 1.632 54.650 53.050 -0.055 0.000 0.735 19 N CB -1.047 37.412 38.487 -0.047 0.000 0.924 19 N HN 1.123 nan 8.380 nan 0.000 0.540 20 G N -1.199 107.562 108.800 -0.065 0.000 2.166 20 G HA2 -0.339 3.612 3.960 -0.014 0.000 0.260 20 G HA3 -0.339 3.612 3.960 -0.014 0.000 0.260 20 G C -0.081 174.760 174.900 -0.098 0.000 0.986 20 G CA 0.917 45.980 45.100 -0.061 0.000 0.683 20 G HN 0.692 nan 8.290 nan 0.000 0.527 21 D N -1.131 119.186 120.400 -0.139 0.000 2.525 21 D HA 0.651 5.282 4.640 -0.014 0.000 0.249 21 D C 0.627 176.741 176.300 -0.310 0.000 1.072 21 D CA -0.855 53.031 54.000 -0.190 0.000 1.067 21 D CB 0.760 41.466 40.800 -0.157 0.000 1.282 21 D HN 0.067 nan 8.370 nan 0.000 0.587 22 L N 1.873 122.849 121.223 -0.413 0.000 2.331 22 L HA 0.258 4.589 4.340 -0.014 0.000 0.278 22 L C -1.380 174.948 176.870 -0.905 0.000 1.106 22 L CA -1.420 52.939 54.840 -0.801 0.000 0.824 22 L CB 1.251 42.846 42.059 -0.774 0.000 1.142 22 L HN 0.399 nan 8.230 nan 0.000 0.443 23 P HA -0.079 nan 4.420 nan 0.000 0.230 23 P C -0.940 175.966 177.300 -0.656 0.000 1.158 23 P CA 0.733 63.436 63.100 -0.662 0.000 0.769 23 P CB 0.038 31.506 31.700 -0.386 0.000 0.807 24 W N -0.533 120.396 121.300 -0.619 0.000 2.736 24 W HA 0.671 5.321 4.660 -0.016 0.000 0.355 24 W C -2.604 173.695 176.519 -0.366 0.000 1.102 24 W CA -3.015 53.846 57.345 -0.806 0.000 1.164 24 W CB -0.959 27.781 29.460 -1.201 0.000 1.422 24 W HN -0.371 nan 8.180 nan 0.000 0.572 25 P HA 0.162 nan 4.420 nan 0.000 0.270 25 P C -2.312 175.008 177.300 0.033 0.000 1.223 25 P CA -0.824 62.281 63.100 0.009 0.000 0.785 25 P CB 0.234 31.964 31.700 0.051 0.000 0.923 26 P HA 0.163 nan 4.420 nan 0.000 0.268 26 P C -0.596 176.655 177.300 -0.083 0.000 1.205 26 P CA 0.487 63.602 63.100 0.026 0.000 0.771 26 P CB 0.259 32.068 31.700 0.180 0.000 0.858 27 L N 3.783 124.792 121.223 -0.357 0.000 2.384 27 L HA 0.342 4.673 4.340 -0.014 0.000 0.261 27 L C 1.297 177.937 176.870 -0.382 0.000 1.024 27 L CA -0.845 53.796 54.840 -0.331 0.000 0.899 27 L CB 1.207 43.008 42.059 -0.430 0.000 1.243 27 L HN 0.182 nan 8.230 nan 0.000 0.449 28 R N 0.992 121.437 120.500 -0.091 0.000 2.165 28 R HA -0.209 4.123 4.340 -0.014 0.000 0.254 28 R C 1.589 177.953 176.300 0.106 0.000 1.153 28 R CA 1.622 57.776 56.100 0.090 0.000 0.971 28 R CB -0.526 29.839 30.300 0.108 0.000 0.878 28 R HN 0.542 nan 8.270 nan 0.000 0.449 29 N N 0.137 118.889 118.700 0.087 0.000 2.354 29 N HA -0.099 4.632 4.740 -0.014 0.000 0.179 29 N C 1.517 177.149 175.510 0.203 0.000 1.021 29 N CA 0.539 53.690 53.050 0.170 0.000 0.887 29 N CB -0.062 38.561 38.487 0.226 0.000 0.974 29 N HN 0.223 nan 8.380 nan 0.000 0.437 30 E N 0.414 120.623 120.200 0.015 0.000 2.072 30 E HA -0.013 4.329 4.350 -0.014 0.000 0.190 30 E C 1.611 178.299 176.600 0.147 0.000 0.982 30 E CA 0.685 57.069 56.400 -0.028 0.000 0.803 30 E CB -0.193 29.217 29.700 -0.483 0.000 0.755 30 E HN 0.380 nan 8.360 nan 0.000 0.453 31 F N 0.419 120.457 119.950 0.147 0.000 2.234 31 F HA -0.065 4.453 4.527 -0.015 0.000 0.299 31 F C 2.808 178.732 175.800 0.207 0.000 1.087 31 F CA 0.580 58.682 58.000 0.170 0.000 1.340 31 F CB -0.047 39.009 39.000 0.094 0.000 1.031 31 F HN -0.025 nan 8.300 nan 0.000 0.500 32 R N -0.196 120.512 120.500 0.347 0.000 2.066 32 R HA -0.225 4.107 4.340 -0.014 0.000 0.232 32 R C 2.284 178.681 176.300 0.162 0.000 1.131 32 R CA 1.729 57.959 56.100 0.217 0.000 0.955 32 R CB -0.703 29.703 30.300 0.177 0.000 0.851 32 R HN 0.353 nan 8.270 nan 0.000 0.432 33 Y N 0.305 120.644 120.300 0.065 0.000 2.145 33 Y HA -0.292 4.249 4.550 -0.015 0.000 0.286 33 Y C 1.964 177.836 175.900 -0.047 0.000 1.145 33 Y CA 2.090 60.161 58.100 -0.048 0.000 1.148 33 Y CB -0.528 37.875 38.460 -0.095 0.000 0.981 33 Y HN 0.153 nan 8.280 nan 0.000 0.507 34 F N 0.901 120.884 119.950 0.056 0.000 2.102 34 F HA -0.237 4.281 4.527 -0.016 0.000 0.298 34 F C 2.219 177.886 175.800 -0.222 0.000 1.105 34 F CA 1.861 59.812 58.000 -0.082 0.000 1.239 34 F CB -0.541 38.522 39.000 0.105 0.000 0.991 34 F HN 0.064 nan 8.300 nan 0.000 0.474 35 Q N 0.791 120.505 119.800 -0.145 0.000 2.050 35 Q HA -0.247 4.085 4.340 -0.014 0.000 0.202 35 Q C 2.428 178.194 176.000 -0.391 0.000 0.980 35 Q CA 2.062 57.686 55.803 -0.299 0.000 0.840 35 Q CB -0.755 27.953 28.738 -0.051 0.000 0.898 35 Q HN 0.567 nan 8.270 nan 0.000 0.424 36 R N -0.003 120.308 120.500 -0.314 0.000 2.073 36 R HA -0.108 4.223 4.340 -0.014 0.000 0.234 36 R C 2.221 178.248 176.300 -0.455 0.000 1.134 36 R CA 1.438 57.352 56.100 -0.310 0.000 0.952 36 R CB -0.082 30.086 30.300 -0.220 0.000 0.850 36 R HN 0.111 nan 8.270 nan 0.000 0.433 37 M N 0.945 120.132 119.600 -0.689 0.000 2.117 37 M HA -0.110 4.361 4.480 -0.014 0.000 0.262 37 M C 2.408 178.011 176.300 -1.162 0.000 1.065 37 M CA 2.379 57.139 55.300 -0.900 0.000 1.114 37 M CB -1.128 30.749 32.600 -1.205 0.000 1.361 37 M HN 0.426 nan 8.290 nan 0.000 0.408 38 T N -3.515 110.258 114.554 -1.302 0.000 3.014 38 T HA -0.009 4.332 4.350 -0.014 0.000 0.263 38 T C 1.701 176.041 174.700 -0.599 0.000 1.078 38 T CA 1.506 62.804 62.100 -1.337 0.000 1.135 38 T CB -0.549 67.560 68.868 -1.266 0.000 0.895 38 T HN 0.257 nan 8.240 nan 0.000 0.480 39 T N 1.859 116.141 114.554 -0.454 0.000 2.978 39 T HA 0.083 4.424 4.350 -0.014 0.000 0.262 39 T C 0.878 175.498 174.700 -0.132 0.000 1.063 39 T CA 0.637 62.598 62.100 -0.231 0.000 1.140 39 T CB -0.409 68.342 68.868 -0.196 0.000 0.886 39 T HN 0.392 nan 8.240 nan 0.000 0.470 40 T N 3.134 117.599 114.554 -0.148 0.000 2.793 40 T HA 0.200 4.542 4.350 -0.014 0.000 0.289 40 T C 0.065 174.764 174.700 -0.002 0.000 0.956 40 T CA 0.088 62.146 62.100 -0.071 0.000 1.177 40 T CB 0.365 69.180 68.868 -0.088 0.000 0.897 40 T HN 0.093 nan 8.240 nan 0.000 0.533 41 S N 2.287 117.991 115.700 0.007 0.000 2.442 41 S HA 0.312 4.774 4.470 -0.014 0.000 0.297 41 S C 1.065 175.680 174.600 0.025 0.000 1.131 41 S CA -0.983 57.235 58.200 0.030 0.000 1.092 41 S CB 0.544 63.759 63.200 0.025 0.000 0.998 41 S HN 0.723 nan 8.310 nan 0.000 0.478 42 S N 3.192 118.914 115.700 0.037 0.000 2.859 42 S HA 0.376 4.838 4.470 -0.014 0.000 0.245 42 S C -0.107 174.506 174.600 0.022 0.000 1.008 42 S CA -0.443 57.776 58.200 0.032 0.000 1.089 42 S CB -0.615 62.612 63.200 0.045 0.000 0.798 42 S HN 0.507 nan 8.310 nan 0.000 0.477 43 V N 0.877 120.801 119.914 0.016 0.000 2.809 43 V HA 0.189 4.300 4.120 -0.014 0.000 0.290 43 V C -0.732 175.366 176.094 0.008 0.000 1.305 43 V CA -0.843 61.463 62.300 0.011 0.000 0.939 43 V CB 1.819 33.648 31.823 0.011 0.000 1.081 43 V HN 0.464 nan 8.190 nan 0.000 0.439 44 E N 2.626 122.829 120.200 0.005 0.000 2.384 44 E HA 0.427 4.768 4.350 -0.014 0.000 0.266 44 E C 1.187 177.788 176.600 0.001 0.000 1.012 44 E CA 0.852 57.253 56.400 0.002 0.000 0.901 44 E CB 0.819 30.520 29.700 0.001 0.000 0.967 44 E HN 1.254 nan 8.360 nan 0.000 0.435 45 G N 2.854 111.655 108.800 0.000 0.000 2.143 45 G HA2 -0.303 3.648 3.960 -0.014 0.000 0.249 45 G HA3 -0.303 3.648 3.960 -0.014 0.000 0.249 45 G C 0.046 174.946 174.900 -0.001 0.000 0.981 45 G CA 0.204 45.304 45.100 -0.001 0.000 0.665 45 G HN 0.417 nan 8.290 nan 0.000 0.528 46 K N -0.295 120.106 120.400 0.002 0.000 2.267 46 K HA 0.648 4.960 4.320 -0.014 0.000 0.246 46 K C -0.091 176.513 176.600 0.007 0.000 0.954 46 K CA -0.666 55.623 56.287 0.003 0.000 0.824 46 K CB 1.644 34.146 32.500 0.005 0.000 1.167 46 K HN 0.209 nan 8.250 nan 0.000 0.431 47 Q N 1.001 120.807 119.800 0.010 0.000 2.399 47 Q HA 0.340 4.672 4.340 -0.014 0.000 0.276 47 Q C -1.003 175.019 176.000 0.036 0.000 1.098 47 Q CA -1.105 54.709 55.803 0.018 0.000 0.827 47 Q CB 1.894 30.640 28.738 0.013 0.000 1.386 47 Q HN 0.443 nan 8.270 nan 0.000 0.443 48 N N 1.174 119.909 118.700 0.057 0.000 2.524 48 N HA 0.313 5.044 4.740 -0.014 0.000 0.283 48 N C -1.039 174.535 175.510 0.106 0.000 1.142 48 N CA -0.386 52.731 53.050 0.112 0.000 0.984 48 N CB 0.787 39.389 38.487 0.192 0.000 1.155 48 N HN 0.358 nan 8.380 nan 0.000 0.467 49 L N 2.093 123.384 121.223 0.114 0.000 2.289 49 L HA 0.462 4.794 4.340 -0.014 0.000 0.285 49 L C -0.746 176.217 176.870 0.156 0.000 1.049 49 L CA -0.780 54.124 54.840 0.107 0.000 0.804 49 L CB 1.077 43.163 42.059 0.045 0.000 1.195 49 L HN 0.336 nan 8.230 nan 0.000 0.428 50 V N 3.906 123.916 119.914 0.159 0.000 2.384 50 V HA 0.584 4.696 4.120 -0.014 0.000 0.287 50 V C -0.027 176.158 176.094 0.151 0.000 1.020 50 V CA -0.664 61.743 62.300 0.178 0.000 0.850 50 V CB 1.031 32.952 31.823 0.163 0.000 0.987 50 V HN 0.654 nan 8.190 nan 0.000 0.436 51 I N 6.972 127.625 120.570 0.139 0.000 2.377 51 I HA 0.650 4.811 4.170 -0.014 0.000 0.293 51 I C 0.112 176.280 176.117 0.086 0.000 0.987 51 I CA -0.418 60.936 61.300 0.090 0.000 1.185 51 I CB 1.692 39.724 38.000 0.054 0.000 1.341 51 I HN 0.817 nan 8.210 nan 0.000 0.455 52 M N 4.048 123.685 119.600 0.062 0.000 2.618 52 M HA 0.726 5.198 4.480 -0.014 0.000 0.281 52 M C -0.402 175.912 176.300 0.023 0.000 1.267 52 M CA -0.714 54.615 55.300 0.048 0.000 0.845 52 M CB 1.868 34.534 32.600 0.110 0.000 1.732 52 M HN 0.462 nan 8.290 nan 0.000 0.461 53 G N 0.624 109.430 108.800 0.010 0.000 2.588 53 G HA2 0.283 4.234 3.960 -0.014 0.000 0.281 53 G HA3 0.283 4.234 3.960 -0.014 0.000 0.281 53 G C 0.146 175.094 174.900 0.080 0.000 1.236 53 G CA -0.474 44.642 45.100 0.026 0.000 0.969 53 G HN 0.999 nan 8.290 nan 0.000 0.504 54 K N -0.600 119.861 120.400 0.103 0.000 2.057 54 K HA -0.058 4.254 4.320 -0.014 0.000 0.207 54 K C 2.306 179.092 176.600 0.309 0.000 1.049 54 K CA 1.129 57.538 56.287 0.204 0.000 0.931 54 K CB -0.085 32.532 32.500 0.196 0.000 0.714 54 K HN 0.322 nan 8.250 nan 0.000 0.440 55 K N 0.140 120.660 120.400 0.200 0.000 2.097 55 K HA -0.080 4.232 4.320 -0.014 0.000 0.205 55 K C 1.934 178.617 176.600 0.139 0.000 1.050 55 K CA 1.614 58.008 56.287 0.177 0.000 0.938 55 K CB -0.132 32.425 32.500 0.095 0.000 0.718 55 K HN 0.215 nan 8.250 nan 0.000 0.442 56 T N 0.868 115.479 114.554 0.096 0.000 2.708 56 T HA -0.171 4.171 4.350 -0.014 0.000 0.266 56 T C 1.329 176.055 174.700 0.043 0.000 1.037 56 T CA 1.196 63.323 62.100 0.046 0.000 1.146 56 T CB -0.371 68.513 68.868 0.027 0.000 0.865 56 T HN 0.468 nan 8.240 nan 0.000 0.435 57 W N 1.318 122.542 121.300 -0.127 0.000 2.318 57 W HA -0.195 4.456 4.660 -0.015 0.000 0.313 57 W C 1.449 177.753 176.519 -0.359 0.000 1.221 57 W CA 1.081 58.260 57.345 -0.278 0.000 1.266 57 W CB -0.687 28.539 29.460 -0.391 0.000 1.150 57 W HN 0.285 nan 8.180 nan 0.000 0.496 58 F N 1.615 121.571 119.950 0.010 0.000 2.604 58 F HA -0.172 4.346 4.527 -0.015 0.000 0.298 58 F C 2.814 178.521 175.800 -0.155 0.000 1.131 58 F CA 1.572 59.512 58.000 -0.100 0.000 1.457 58 F CB -0.478 38.538 39.000 0.026 0.000 1.095 58 F HN -0.113 nan 8.300 nan 0.000 0.574 59 S N -0.312 115.364 115.700 -0.040 0.000 2.496 59 S HA 0.078 4.539 4.470 -0.014 0.000 0.224 59 S C 0.596 175.088 174.600 -0.181 0.000 0.996 59 S CA -0.015 58.133 58.200 -0.087 0.000 0.927 59 S CB -0.643 62.513 63.200 -0.073 0.000 0.774 59 S HN 0.176 nan 8.310 nan 0.000 0.524 60 I N 3.013 123.411 120.570 -0.286 0.000 2.428 60 I HA 0.357 4.519 4.170 -0.014 0.000 0.289 60 I C -2.359 173.567 176.117 -0.318 0.000 1.019 60 I CA -2.789 58.314 61.300 -0.329 0.000 1.351 60 I CB 0.794 38.548 38.000 -0.409 0.000 1.412 60 I HN 0.001 nan 8.210 nan 0.000 0.513 61 P HA -0.022 nan 4.420 nan 0.000 0.266 61 P C 0.425 177.578 177.300 -0.245 0.000 1.193 61 P CA 0.073 63.048 63.100 -0.208 0.000 0.770 61 P CB 0.616 32.210 31.700 -0.177 0.000 0.836 62 E N 1.955 122.039 120.200 -0.193 0.000 2.085 62 E HA -0.285 4.056 4.350 -0.014 0.000 0.194 62 E C 1.627 178.129 176.600 -0.164 0.000 0.994 62 E CA 1.798 58.087 56.400 -0.184 0.000 0.801 62 E CB -0.066 29.575 29.700 -0.099 0.000 0.743 62 E HN 0.463 nan 8.360 nan 0.000 0.453 63 K N 0.350 120.673 120.400 -0.128 0.000 2.152 63 K HA -0.108 4.204 4.320 -0.014 0.000 0.206 63 K C 1.196 177.723 176.600 -0.122 0.000 1.048 63 K CA 1.550 57.775 56.287 -0.103 0.000 0.933 63 K CB -0.069 32.380 32.500 -0.085 0.000 0.721 63 K HN 0.012 nan 8.250 nan 0.000 0.447 64 N N 0.617 119.216 118.700 -0.169 0.000 2.314 64 N HA 0.043 4.774 4.740 -0.014 0.000 0.200 64 N C -0.554 174.827 175.510 -0.215 0.000 1.135 64 N CA 0.145 53.089 53.050 -0.176 0.000 0.835 64 N CB 0.394 38.754 38.487 -0.212 0.000 0.989 64 N HN 0.182 nan 8.380 nan 0.000 0.478 65 R N 1.467 121.810 120.500 -0.263 0.000 2.387 65 R HA 0.355 4.686 4.340 -0.014 0.000 0.314 65 R C -2.212 174.004 176.300 -0.140 0.000 0.958 65 R CA -1.360 54.518 56.100 -0.370 0.000 0.846 65 R CB 1.736 31.605 30.300 -0.718 0.000 1.147 65 R HN 0.036 nan 8.270 nan 0.000 0.447 66 P HA 0.111 nan 4.420 nan 0.000 0.276 66 P C -0.608 176.710 177.300 0.031 0.000 1.252 66 P CA -0.475 62.673 63.100 0.080 0.000 0.802 66 P CB 0.842 32.637 31.700 0.159 0.000 1.035 67 L N 1.316 122.579 121.223 0.066 0.000 2.562 67 L HA 0.052 4.383 4.340 -0.014 0.000 0.271 67 L C 0.916 177.819 176.870 0.056 0.000 1.167 67 L CA -0.099 54.766 54.840 0.043 0.000 0.917 67 L CB -0.624 41.478 42.059 0.071 0.000 1.187 67 L HN 0.265 nan 8.230 nan 0.000 0.482 68 K N 2.288 122.703 120.400 0.025 0.000 2.382 68 K HA 0.401 4.712 4.320 -0.014 0.000 0.275 68 K C 1.129 177.737 176.600 0.012 0.000 1.009 68 K CA 0.397 56.702 56.287 0.031 0.000 0.970 68 K CB 0.468 32.974 32.500 0.011 0.000 0.934 68 K HN 0.736 nan 8.250 nan 0.000 0.479 69 G N 1.253 110.069 108.800 0.026 0.000 2.179 69 G HA2 -0.315 3.637 3.960 -0.014 0.000 0.260 69 G HA3 -0.315 3.637 3.960 -0.014 0.000 0.260 69 G C -0.209 174.699 174.900 0.013 0.000 0.977 69 G CA 0.106 45.210 45.100 0.006 0.000 0.641 69 G HN 0.512 nan 8.290 nan 0.000 0.533 70 R N -0.879 119.649 120.500 0.046 0.000 2.854 70 R HA 0.710 5.042 4.340 -0.014 0.000 0.271 70 R C -0.116 176.274 176.300 0.149 0.000 0.994 70 R CA -1.055 55.087 56.100 0.069 0.000 0.945 70 R CB 1.495 31.819 30.300 0.039 0.000 1.194 70 R HN 0.166 nan 8.270 nan 0.000 0.476 71 I N 1.854 122.516 120.570 0.154 0.000 2.352 71 I HA 0.136 4.297 4.170 -0.014 0.000 0.290 71 I C -0.081 176.243 176.117 0.346 0.000 1.036 71 I CA -0.015 61.439 61.300 0.257 0.000 1.336 71 I CB 0.629 38.741 38.000 0.187 0.000 1.407 71 I HN 0.351 nan 8.210 nan 0.000 0.497 72 N N 7.778 126.788 118.700 0.517 0.000 2.426 72 N HA 0.512 5.243 4.740 -0.014 0.000 0.275 72 N C -1.081 174.511 175.510 0.137 0.000 1.019 72 N CA -0.604 52.577 53.050 0.217 0.000 0.941 72 N CB 2.430 40.982 38.487 0.108 0.000 1.123 72 N HN 0.409 nan 8.380 nan 0.000 0.486 73 L N 2.704 123.986 121.223 0.097 0.000 2.385 73 L HA 0.514 4.846 4.340 -0.014 0.000 0.273 73 L C -1.183 175.664 176.870 -0.039 0.000 0.990 73 L CA -0.771 54.107 54.840 0.064 0.000 0.821 73 L CB 1.680 43.803 42.059 0.106 0.000 1.279 73 L HN 0.174 nan 8.230 nan 0.000 0.412 74 V N 5.591 125.425 119.914 -0.133 0.000 2.483 74 V HA 0.415 4.526 4.120 -0.014 0.000 0.295 74 V C -0.050 176.000 176.094 -0.073 0.000 1.035 74 V CA -0.557 61.648 62.300 -0.158 0.000 0.896 74 V CB 1.663 33.266 31.823 -0.366 0.000 0.986 74 V HN 0.585 nan 8.190 nan 0.000 0.447 75 L N 3.919 125.120 121.223 -0.036 0.000 2.280 75 L HA 0.689 5.020 4.340 -0.014 0.000 0.287 75 L C 0.018 176.886 176.870 -0.003 0.000 1.023 75 L CA 0.233 55.065 54.840 -0.013 0.000 0.819 75 L CB 1.516 43.573 42.059 -0.003 0.000 1.212 75 L HN 0.769 nan 8.230 nan 0.000 0.420 76 S N 2.083 117.782 115.700 -0.002 0.000 2.550 76 S HA 0.513 4.975 4.470 -0.014 0.000 0.270 76 S C 0.062 174.669 174.600 0.010 0.000 1.145 76 S CA -0.582 57.624 58.200 0.011 0.000 0.852 76 S CB 2.002 65.209 63.200 0.011 0.000 1.119 76 S HN 0.694 nan 8.310 nan 0.000 0.465 77 R N 0.949 121.458 120.500 0.016 0.000 2.279 77 R HA 0.338 4.669 4.340 -0.014 0.000 0.195 77 R C 1.400 177.707 176.300 0.012 0.000 0.905 77 R CA 0.435 56.543 56.100 0.013 0.000 1.044 77 R CB 0.217 30.525 30.300 0.014 0.000 1.056 77 R HN 0.659 nan 8.270 nan 0.000 0.535 78 E N 0.119 120.328 120.200 0.015 0.000 2.276 78 E HA 0.061 4.403 4.350 -0.014 0.000 0.193 78 E C -0.096 176.511 176.600 0.012 0.000 0.983 78 E CA 0.140 56.547 56.400 0.013 0.000 0.861 78 E CB 0.387 30.096 29.700 0.015 0.000 0.817 78 E HN 0.197 nan 8.360 nan 0.000 0.485 79 L N 2.194 123.425 121.223 0.014 0.000 2.416 79 L HA 0.062 4.393 4.340 -0.014 0.000 0.272 79 L C 1.406 178.276 176.870 0.000 0.000 1.161 79 L CA -0.175 54.672 54.840 0.010 0.000 0.845 79 L CB 0.584 42.649 42.059 0.010 0.000 1.119 79 L HN -0.065 nan 8.230 nan 0.000 0.464 80 K N 2.160 122.558 120.400 -0.002 0.000 2.284 80 K HA 0.084 4.396 4.320 -0.014 0.000 0.198 80 K C 0.222 176.815 176.600 -0.013 0.000 1.048 80 K CA 0.570 56.854 56.287 -0.004 0.000 0.987 80 K CB 0.395 32.893 32.500 -0.002 0.000 0.800 80 K HN 0.732 nan 8.250 nan 0.000 0.486 81 E N 0.774 120.961 120.200 -0.021 0.000 2.429 81 E HA 0.414 4.755 4.350 -0.014 0.000 0.276 81 E C -2.976 173.581 176.600 -0.072 0.000 0.953 81 E CA -2.569 53.806 56.400 -0.041 0.000 0.787 81 E CB 1.479 31.157 29.700 -0.037 0.000 1.307 81 E HN -0.303 nan 8.360 nan 0.000 0.458 82 P HA 0.133 nan 4.420 nan 0.000 0.267 82 P C -2.380 174.794 177.300 -0.210 0.000 1.200 82 P CA -0.679 62.292 63.100 -0.214 0.000 0.772 82 P CB -0.361 31.183 31.700 -0.260 0.000 0.855 83 P HA 0.004 nan 4.420 nan 0.000 0.270 83 P C -0.385 176.859 177.300 -0.094 0.000 1.227 83 P CA -0.141 62.881 63.100 -0.131 0.000 0.788 83 P CB 0.239 31.735 31.700 -0.340 0.000 0.926 84 Q N 0.749 120.598 119.800 0.082 0.000 2.330 84 Q HA 0.281 4.612 4.340 -0.014 0.000 0.279 84 Q C 0.951 177.038 176.000 0.145 0.000 1.024 84 Q CA 0.766 56.613 55.803 0.074 0.000 0.900 84 Q CB -0.427 28.374 28.738 0.105 0.000 1.221 84 Q HN 0.740 nan 8.270 nan 0.000 0.396 85 G N 2.061 110.894 108.800 0.055 0.000 2.317 85 G HA2 -0.298 3.653 3.960 -0.014 0.000 0.227 85 G HA3 -0.298 3.653 3.960 -0.014 0.000 0.227 85 G C 0.239 175.088 174.900 -0.084 0.000 1.042 85 G CA -0.019 45.147 45.100 0.110 0.000 0.623 85 G HN 1.146 nan 8.290 nan 0.000 0.509 86 A N 0.015 122.601 122.820 -0.391 0.000 2.346 86 A HA 0.660 4.972 4.320 -0.014 0.000 0.252 86 A C 1.032 178.251 177.584 -0.609 0.000 1.089 86 A CA 0.796 52.358 52.037 -0.792 0.000 0.797 86 A CB 0.191 18.471 19.000 -1.201 0.000 1.047 86 A HN 0.494 nan 8.150 nan 0.000 0.494 87 H N -0.519 118.362 119.070 -0.314 0.000 2.615 87 H HA 0.319 4.866 4.556 -0.015 0.000 0.275 87 H C -0.792 174.106 175.328 -0.716 0.000 0.981 87 H CA 0.498 56.260 56.048 -0.475 0.000 1.252 87 H CB 0.376 29.908 29.762 -0.383 0.000 1.447 87 H HN 0.539 nan 8.280 nan 0.000 0.498 88 F N 0.228 120.138 119.950 -0.067 0.000 2.631 88 F HA 0.412 4.931 4.527 -0.013 0.000 0.308 88 F C -0.972 174.756 175.800 -0.120 0.000 1.097 88 F CA -1.103 56.863 58.000 -0.056 0.000 0.952 88 F CB 2.530 41.522 39.000 -0.013 0.000 1.307 88 F HN -0.195 nan 8.300 nan 0.000 0.450 89 L N 1.333 122.617 121.223 0.102 0.000 2.410 89 L HA 0.873 5.204 4.340 -0.014 0.000 0.270 89 L C -1.144 175.750 176.870 0.039 0.000 0.983 89 L CA 0.129 54.972 54.840 0.005 0.000 0.822 89 L CB 2.059 44.088 42.059 -0.050 0.000 1.285 89 L HN 0.520 nan 8.230 nan 0.000 0.409 90 S N 3.296 119.005 115.700 0.015 0.000 2.599 90 S HA 0.556 5.018 4.470 -0.014 0.000 0.287 90 S C 0.534 175.138 174.600 0.006 0.000 1.105 90 S CA -0.774 57.434 58.200 0.015 0.000 0.899 90 S CB 2.260 65.465 63.200 0.007 0.000 1.100 90 S HN 0.726 nan 8.310 nan 0.000 0.482 91 R N 0.743 121.248 120.500 0.009 0.000 2.127 91 R HA 0.133 4.465 4.340 -0.014 0.000 0.217 91 R C 0.800 177.106 176.300 0.011 0.000 1.074 91 R CA 0.768 56.873 56.100 0.009 0.000 0.991 91 R CB 0.167 30.473 30.300 0.011 0.000 0.895 91 R HN 0.736 nan 8.270 nan 0.000 0.450 92 S N -1.891 113.816 115.700 0.012 0.000 2.720 92 S HA 0.161 4.622 4.470 -0.014 0.000 0.287 92 S C 0.411 175.019 174.600 0.013 0.000 1.168 92 S CA -0.919 57.290 58.200 0.016 0.000 0.832 92 S CB 1.156 64.370 63.200 0.023 0.000 1.166 92 S HN 0.020 nan 8.310 nan 0.000 0.493 93 L N 0.956 122.190 121.223 0.020 0.000 2.093 93 L HA 0.081 4.412 4.340 -0.014 0.000 0.208 93 L C 1.632 178.508 176.870 0.011 0.000 1.085 93 L CA 2.119 56.965 54.840 0.010 0.000 0.755 93 L CB -0.741 41.330 42.059 0.020 0.000 0.904 93 L HN 0.799 nan 8.230 nan 0.000 0.435 94 D N -0.457 119.970 120.400 0.045 0.000 2.178 94 D HA -0.153 4.479 4.640 -0.014 0.000 0.202 94 D C 1.745 178.062 176.300 0.029 0.000 0.974 94 D CA 1.142 55.178 54.000 0.061 0.000 0.841 94 D CB -0.081 40.764 40.800 0.075 0.000 0.953 94 D HN 0.411 nan 8.370 nan 0.000 0.478 95 D N -0.031 120.378 120.400 0.015 0.000 2.162 95 D HA 0.008 4.639 4.640 -0.014 0.000 0.203 95 D C 2.012 178.303 176.300 -0.016 0.000 0.967 95 D CA 0.844 54.845 54.000 0.002 0.000 0.840 95 D CB -0.085 40.718 40.800 0.005 0.000 0.972 95 D HN 0.097 nan 8.370 nan 0.000 0.482 96 A N 1.153 123.962 122.820 -0.018 0.000 1.908 96 A HA -0.129 4.182 4.320 -0.014 0.000 0.218 96 A C 2.375 179.923 177.584 -0.060 0.000 1.181 96 A CA 0.905 52.919 52.037 -0.039 0.000 0.627 96 A CB -0.758 18.225 19.000 -0.029 0.000 0.818 96 A HN 0.180 nan 8.150 nan 0.000 0.445 97 L N -0.998 120.198 121.223 -0.046 0.000 2.056 97 L HA -0.196 4.135 4.340 -0.014 0.000 0.207 97 L C 2.581 179.429 176.870 -0.037 0.000 1.078 97 L CA 1.801 56.612 54.840 -0.048 0.000 0.749 97 L CB -0.461 41.574 42.059 -0.039 0.000 0.901 97 L HN 0.397 nan 8.230 nan 0.000 0.433 98 K N -0.029 120.358 120.400 -0.022 0.000 2.057 98 K HA -0.225 4.086 4.320 -0.014 0.000 0.207 98 K C 1.917 178.487 176.600 -0.050 0.000 1.049 98 K CA 1.167 57.440 56.287 -0.022 0.000 0.931 98 K CB -0.421 32.073 32.500 -0.010 0.000 0.714 98 K HN 0.051 nan 8.250 nan 0.000 0.440 99 L N 1.467 122.645 121.223 -0.076 0.000 2.129 99 L HA -0.226 4.105 4.340 -0.014 0.000 0.212 99 L C 2.036 178.812 176.870 -0.156 0.000 1.087 99 L CA 1.909 56.672 54.840 -0.128 0.000 0.757 99 L CB -0.850 41.104 42.059 -0.175 0.000 0.896 99 L HN 0.136 nan 8.230 nan 0.000 0.434 100 T N -0.621 113.854 114.554 -0.131 0.000 2.708 100 T HA -0.195 4.146 4.350 -0.014 0.000 0.266 100 T C 1.505 176.156 174.700 -0.082 0.000 1.037 100 T CA 1.763 63.794 62.100 -0.115 0.000 1.146 100 T CB -0.164 68.653 68.868 -0.085 0.000 0.865 100 T HN 0.461 nan 8.240 nan 0.000 0.435 101 E N 0.653 120.817 120.200 -0.060 0.000 2.463 101 E HA 0.039 4.381 4.350 -0.014 0.000 0.191 101 E C 0.170 176.748 176.600 -0.036 0.000 1.083 101 E CA 0.026 56.403 56.400 -0.038 0.000 0.872 101 E CB 0.244 29.931 29.700 -0.023 0.000 0.966 101 E HN 0.418 nan 8.360 nan 0.000 0.491 102 Q N -0.627 119.143 119.800 -0.051 0.000 2.226 102 Q HA 0.177 4.508 4.340 -0.014 0.000 0.256 102 Q C -1.960 174.016 176.000 -0.040 0.000 0.962 102 Q CA -2.339 53.438 55.803 -0.043 0.000 0.887 102 Q CB 0.713 29.418 28.738 -0.055 0.000 1.282 102 Q HN -0.073 nan 8.270 nan 0.000 0.449 103 P HA -0.129 nan 4.420 nan 0.000 0.228 103 P C 0.321 177.609 177.300 -0.021 0.000 1.151 103 P CA 1.074 64.163 63.100 -0.019 0.000 0.770 103 P CB 0.471 32.165 31.700 -0.010 0.000 0.786 104 E N 0.314 120.497 120.200 -0.029 0.000 1.984 104 E HA -0.129 4.212 4.350 -0.014 0.000 0.203 104 E C 1.708 178.282 176.600 -0.044 0.000 0.998 104 E CA 1.027 57.412 56.400 -0.025 0.000 0.865 104 E CB -0.948 28.730 29.700 -0.036 0.000 0.806 104 E HN 0.194 nan 8.360 nan 0.000 0.504 105 L N 0.868 122.031 121.223 -0.100 0.000 2.478 105 L HA -0.000 4.331 4.340 -0.014 0.000 0.223 105 L C 2.405 179.233 176.870 -0.071 0.000 1.140 105 L CA 0.142 54.916 54.840 -0.109 0.000 0.842 105 L CB -0.528 41.397 42.059 -0.224 0.000 0.953 105 L HN 0.233 nan 8.230 nan 0.000 0.452 106 A N 2.329 125.113 122.820 -0.059 0.000 1.906 106 A HA -0.330 3.981 4.320 -0.014 0.000 0.222 106 A C 1.932 179.499 177.584 -0.029 0.000 1.282 106 A CA 2.770 54.783 52.037 -0.040 0.000 0.675 106 A CB -1.047 17.935 19.000 -0.030 0.000 0.838 106 A HN 0.760 nan 8.150 nan 0.000 0.469 107 N N -1.445 117.241 118.700 -0.022 0.000 2.412 107 N HA 0.033 4.764 4.740 -0.014 0.000 0.184 107 N C 1.362 176.865 175.510 -0.013 0.000 1.101 107 N CA 0.634 53.676 53.050 -0.015 0.000 0.881 107 N CB 0.027 38.508 38.487 -0.011 0.000 0.969 107 N HN 0.539 nan 8.380 nan 0.000 0.459 108 K N 0.761 121.150 120.400 -0.018 0.000 2.128 108 K HA 0.133 4.445 4.320 -0.014 0.000 0.202 108 K C 0.355 176.947 176.600 -0.013 0.000 1.050 108 K CA 0.408 56.686 56.287 -0.015 0.000 0.966 108 K CB 0.469 32.957 32.500 -0.020 0.000 0.759 108 K HN -0.055 nan 8.250 nan 0.000 0.454 109 V N 2.419 122.320 119.914 -0.021 0.000 2.465 109 V HA 0.005 4.116 4.120 -0.014 0.000 0.279 109 V C 0.392 176.480 176.094 -0.011 0.000 1.045 109 V CA -0.231 62.059 62.300 -0.015 0.000 0.938 109 V CB 1.434 33.236 31.823 -0.035 0.000 0.986 109 V HN 0.193 nan 8.190 nan 0.000 0.467 110 D N 3.799 124.200 120.400 0.002 0.000 2.384 110 D HA 0.210 4.841 4.640 -0.014 0.000 0.268 110 D C 0.600 176.891 176.300 -0.016 0.000 1.288 110 D CA 0.473 54.475 54.000 0.002 0.000 1.013 110 D CB 0.231 41.041 40.800 0.018 0.000 0.919 110 D HN 0.426 nan 8.370 nan 0.000 0.270 111 M N 0.799 120.390 119.600 -0.015 0.000 2.314 111 M HA 0.300 4.771 4.480 -0.014 0.000 0.342 111 M C -0.418 175.819 176.300 -0.105 0.000 1.171 111 M CA -0.956 54.278 55.300 -0.109 0.000 1.098 111 M CB 2.350 34.852 32.600 -0.162 0.000 1.559 111 M HN 0.075 nan 8.290 nan 0.000 0.459 112 V N 2.348 122.134 119.914 -0.213 0.000 2.417 112 V HA 0.532 4.644 4.120 -0.014 0.000 0.291 112 V C -2.113 173.844 176.094 -0.229 0.000 1.024 112 V CA -0.310 61.919 62.300 -0.118 0.000 0.861 112 V CB 0.893 32.670 31.823 -0.077 0.000 0.985 112 V HN 0.855 nan 8.190 nan 0.000 0.436 113 W N 5.660 126.952 121.300 -0.012 0.000 2.471 113 W HA 0.678 5.332 4.660 -0.010 0.000 0.318 113 W C -0.223 176.335 176.519 0.065 0.000 1.034 113 W CA -0.664 56.689 57.345 0.013 0.000 1.224 113 W CB 1.747 31.181 29.460 -0.043 0.000 1.335 113 W HN 0.457 nan 8.180 nan 0.000 0.452 114 I N 4.626 125.400 120.570 0.340 0.000 2.312 114 I HA 0.071 4.232 4.170 -0.014 0.000 0.291 114 I C 1.029 177.361 176.117 0.359 0.000 1.031 114 I CA -0.442 61.016 61.300 0.262 0.000 1.293 114 I CB 0.924 39.051 38.000 0.212 0.000 1.403 114 I HN 0.435 nan 8.210 nan 0.000 0.484 115 V N 3.076 123.146 119.914 0.260 0.000 3.376 115 V HA 0.715 4.826 4.120 -0.014 0.000 0.313 115 V C 0.509 176.658 176.094 0.092 0.000 1.393 115 V CA 0.303 62.796 62.300 0.321 0.000 1.125 115 V CB -0.544 31.538 31.823 0.431 0.000 1.037 115 V HN 0.964 nan 8.190 nan 0.000 0.440 116 G N -1.319 107.279 108.800 -0.337 0.000 2.340 116 G HA2 0.437 4.388 3.960 -0.014 0.000 0.527 116 G HA3 0.437 4.388 3.960 -0.014 0.000 0.527 116 G C -0.177 174.518 174.900 -0.342 0.000 1.381 116 G CA -0.223 44.543 45.100 -0.557 0.000 1.001 116 G HN 0.959 nan 8.290 nan 0.000 0.626 117 G N -0.837 107.817 108.800 -0.243 0.000 2.641 117 G HA2 0.598 4.550 3.960 -0.014 0.000 0.239 117 G HA3 0.598 4.550 3.960 -0.014 0.000 0.239 117 G C 1.536 176.347 174.900 -0.149 0.000 1.402 117 G CA 1.069 46.073 45.100 -0.159 0.000 1.046 117 G HN 1.506 nan 8.290 nan 0.000 0.565 118 S N 0.231 116.003 115.700 0.120 0.000 2.365 118 S HA -0.217 4.245 4.470 -0.014 0.000 0.225 118 S C 2.659 177.321 174.600 0.103 0.000 1.039 118 S CA 2.104 60.433 58.200 0.215 0.000 1.033 118 S CB -0.603 62.704 63.200 0.178 0.000 0.887 118 S HN 0.665 nan 8.310 nan 0.000 0.447 119 S N 1.751 117.480 115.700 0.049 0.000 2.399 119 S HA -0.053 4.408 4.470 -0.014 0.000 0.231 119 S C 1.929 176.538 174.600 0.015 0.000 1.022 119 S CA 1.154 59.373 58.200 0.032 0.000 0.983 119 S CB -0.790 62.426 63.200 0.027 0.000 0.803 119 S HN 0.374 nan 8.310 nan 0.000 0.480 120 V N 0.634 120.525 119.914 -0.038 0.000 2.323 120 V HA -0.126 3.985 4.120 -0.014 0.000 0.244 120 V C 2.148 178.237 176.094 -0.008 0.000 1.041 120 V CA 1.445 63.706 62.300 -0.064 0.000 1.025 120 V CB -1.195 30.546 31.823 -0.136 0.000 0.656 120 V HN 0.456 nan 8.190 nan 0.000 0.451 121 Y N 1.740 122.082 120.300 0.070 0.000 2.097 121 Y HA -0.304 4.236 4.550 -0.017 0.000 0.282 121 Y C 2.711 178.584 175.900 -0.045 0.000 1.152 121 Y CA 2.006 60.134 58.100 0.048 0.000 1.136 121 Y CB -0.455 38.025 38.460 0.033 0.000 0.975 121 Y HN 0.283 nan 8.280 nan 0.000 0.498 122 K N 0.694 121.150 120.400 0.093 0.000 2.113 122 K HA -0.301 4.010 4.320 -0.014 0.000 0.208 122 K C 1.801 178.429 176.600 0.047 0.000 1.047 122 K CA 2.229 58.523 56.287 0.010 0.000 0.928 122 K CB -0.475 32.019 32.500 -0.010 0.000 0.716 122 K HN 0.412 nan 8.250 nan 0.000 0.446 123 E N 0.463 120.704 120.200 0.068 0.000 2.216 123 E HA -0.042 4.300 4.350 -0.014 0.000 0.192 123 E C 1.968 178.643 176.600 0.126 0.000 0.988 123 E CA 0.639 57.089 56.400 0.084 0.000 0.834 123 E CB -0.001 29.742 29.700 0.071 0.000 0.772 123 E HN 0.481 nan 8.360 nan 0.000 0.479 124 A N 0.939 123.838 122.820 0.131 0.000 1.877 124 A HA -0.161 4.150 4.320 -0.014 0.000 0.216 124 A C 2.115 179.821 177.584 0.203 0.000 1.186 124 A CA 1.280 53.407 52.037 0.149 0.000 0.620 124 A CB -0.450 18.643 19.000 0.155 0.000 0.822 124 A HN 0.270 nan 8.150 nan 0.000 0.443 125 M N -0.196 119.513 119.600 0.182 0.000 2.539 125 M HA -0.105 4.367 4.480 -0.014 0.000 0.261 125 M C 0.728 177.159 176.300 0.218 0.000 1.069 125 M CA 0.878 56.300 55.300 0.204 0.000 1.081 125 M CB -0.243 32.394 32.600 0.062 0.000 1.412 125 M HN 0.403 nan 8.290 nan 0.000 0.482 126 N N -1.905 116.895 118.700 0.167 0.000 2.210 126 N HA 0.017 4.749 4.740 -0.014 0.000 0.203 126 N C 0.260 175.845 175.510 0.125 0.000 1.175 126 N CA 0.073 53.197 53.050 0.124 0.000 0.894 126 N CB 0.004 38.541 38.487 0.082 0.000 1.041 126 N HN 0.336 nan 8.380 nan 0.000 0.506 127 H N 3.387 122.499 119.070 0.071 0.000 2.928 127 H HA 0.066 4.620 4.556 -0.003 0.000 0.338 127 H C -2.315 173.045 175.328 0.054 0.000 1.047 127 H CA -0.538 55.543 56.048 0.056 0.000 1.435 127 H CB 0.976 30.773 29.762 0.058 0.000 1.428 127 H HN 0.050 nan 8.280 nan 0.000 0.590 128 P HA 0.380 nan 4.420 nan 0.000 0.282 128 P C -0.044 177.242 177.300 -0.022 0.000 1.259 128 P CA 0.155 63.197 63.100 -0.097 0.000 0.826 128 P CB 1.931 33.552 31.700 -0.131 0.000 1.064 129 G N -0.069 108.755 108.800 0.040 0.000 2.396 129 G HA2 -0.105 3.847 3.960 -0.014 0.000 0.254 129 G HA3 -0.105 3.847 3.960 -0.014 0.000 0.254 129 G C -1.333 173.666 174.900 0.166 0.000 1.248 129 G CA -0.613 44.548 45.100 0.101 0.000 1.033 129 G HN 0.865 nan 8.290 nan 0.000 0.502 130 H N -0.463 118.641 119.070 0.058 0.000 2.610 130 H HA 0.807 5.352 4.556 -0.018 0.000 0.336 130 H C -0.165 175.208 175.328 0.074 0.000 1.087 130 H CA 0.351 56.427 56.048 0.046 0.000 1.405 130 H CB 1.230 31.013 29.762 0.034 0.000 1.460 130 H HN 1.111 nan 8.280 nan 0.000 0.538 131 L N 3.598 124.758 121.223 -0.106 0.000 2.556 131 L HA 0.433 4.764 4.340 -0.014 0.000 0.257 131 L C -1.788 175.062 176.870 -0.032 0.000 0.955 131 L CA -0.577 54.221 54.840 -0.071 0.000 0.850 131 L CB 1.746 43.891 42.059 0.144 0.000 1.398 131 L HN 0.635 nan 8.230 nan 0.000 0.412 132 K N 4.189 124.577 120.400 -0.020 0.000 2.345 132 K HA 0.622 4.933 4.320 -0.014 0.000 0.255 132 K C -1.681 175.013 176.600 0.156 0.000 0.934 132 K CA -0.866 55.442 56.287 0.034 0.000 0.801 132 K CB 2.270 34.741 32.500 -0.049 0.000 1.137 132 K HN 0.334 nan 8.250 nan 0.000 0.424 133 L N 3.446 124.736 121.223 0.111 0.000 2.287 133 L HA 0.402 4.733 4.340 -0.014 0.000 0.287 133 L C -0.978 175.925 176.870 0.054 0.000 1.022 133 L CA -0.328 54.598 54.840 0.143 0.000 0.814 133 L CB 0.396 42.459 42.059 0.006 0.000 1.217 133 L HN 0.467 nan 8.230 nan 0.000 0.420 134 F N 4.209 124.276 119.950 0.196 0.000 2.303 134 F HA 0.418 4.936 4.527 -0.015 0.000 0.368 134 F C 0.148 176.062 175.800 0.190 0.000 1.105 134 F CA -0.629 57.519 58.000 0.246 0.000 1.153 134 F CB 0.988 40.202 39.000 0.357 0.000 1.362 134 F HN 0.036 nan 8.300 nan 0.000 0.511 135 V N 2.523 122.575 119.914 0.229 0.000 2.398 135 V HA 0.367 4.478 4.120 -0.014 0.000 0.286 135 V C 0.083 176.245 176.094 0.113 0.000 1.026 135 V CA -0.708 61.636 62.300 0.073 0.000 0.868 135 V CB 1.667 33.495 31.823 0.009 0.000 0.982 135 V HN 0.613 nan 8.190 nan 0.000 0.443 136 T N 5.864 120.443 114.554 0.042 0.000 2.733 136 T HA 0.378 4.720 4.350 -0.014 0.000 0.294 136 T C 0.107 174.692 174.700 -0.192 0.000 0.956 136 T CA -0.573 61.484 62.100 -0.073 0.000 0.987 136 T CB 0.304 69.101 68.868 -0.119 0.000 0.920 136 T HN 0.418 nan 8.240 nan 0.000 0.470 137 R N 3.343 123.728 120.500 -0.191 0.000 2.196 137 R HA 0.305 4.637 4.340 -0.014 0.000 0.340 137 R C -0.459 175.715 176.300 -0.210 0.000 1.043 137 R CA -0.679 55.319 56.100 -0.169 0.000 0.883 137 R CB 0.667 30.910 30.300 -0.095 0.000 1.078 137 R HN 0.479 nan 8.270 nan 0.000 0.462 138 I N 4.852 125.250 120.570 -0.287 0.000 2.291 138 I HA 0.131 4.293 4.170 -0.014 0.000 0.292 138 I C 1.231 177.280 176.117 -0.114 0.000 1.064 138 I CA -0.537 60.567 61.300 -0.325 0.000 1.269 138 I CB 0.857 38.394 38.000 -0.772 0.000 1.418 138 I HN 0.500 nan 8.210 nan 0.000 0.485 139 M N 6.771 126.332 119.600 -0.065 0.000 3.224 139 M HA 0.005 4.476 4.480 -0.014 0.000 0.188 139 M C -0.048 176.235 176.300 -0.029 0.000 1.319 139 M CA 0.679 55.954 55.300 -0.042 0.000 1.355 139 M CB -0.543 32.022 32.600 -0.059 0.000 1.588 139 M HN 0.529 nan 8.290 nan 0.000 0.426 140 Q N -2.283 117.508 119.800 -0.015 0.000 2.630 140 Q HA 0.384 4.715 4.340 -0.014 0.000 0.295 140 Q C -1.567 174.358 176.000 -0.125 0.000 0.944 140 Q CA -1.234 54.493 55.803 -0.127 0.000 0.766 140 Q CB 1.099 29.638 28.738 -0.331 0.000 1.471 140 Q HN -0.043 nan 8.270 nan 0.000 0.416 141 D N 0.281 120.534 120.400 -0.245 0.000 2.302 141 D HA 0.587 5.218 4.640 -0.014 0.000 0.248 141 D C -1.342 174.704 176.300 -0.423 0.000 1.094 141 D CA 0.484 54.394 54.000 -0.150 0.000 0.897 141 D CB 0.531 41.279 40.800 -0.087 0.000 1.200 141 D HN 0.197 nan 8.370 nan 0.000 0.429 142 F N 0.190 120.208 119.950 0.113 0.000 2.608 142 F HA 0.176 4.694 4.527 -0.015 0.000 0.309 142 F C 0.384 176.231 175.800 0.078 0.000 1.103 142 F CA -0.989 57.079 58.000 0.114 0.000 0.954 142 F CB 1.553 40.675 39.000 0.203 0.000 1.267 142 F HN 0.127 nan 8.300 nan 0.000 0.444 143 E N 2.168 122.514 120.200 0.244 0.000 2.351 143 E HA 0.368 4.710 4.350 -0.014 0.000 0.266 143 E C -0.960 175.687 176.600 0.078 0.000 1.031 143 E CA 0.265 56.749 56.400 0.140 0.000 0.911 143 E CB 0.598 30.359 29.700 0.102 0.000 0.986 143 E HN 0.617 nan 8.360 nan 0.000 0.446 144 S N 3.067 118.786 115.700 0.032 0.000 2.599 144 S HA 0.224 4.686 4.470 -0.014 0.000 0.287 144 S C -0.483 174.042 174.600 -0.124 0.000 1.105 144 S CA -0.844 57.262 58.200 -0.157 0.000 0.899 144 S CB 1.437 64.379 63.200 -0.431 0.000 1.100 144 S HN 0.705 nan 8.310 nan 0.000 0.482 145 D N -0.894 119.379 120.400 -0.211 0.000 2.520 145 D HA 0.173 4.804 4.640 -0.014 0.000 0.223 145 D C 0.083 176.381 176.300 -0.003 0.000 1.186 145 D CA -0.010 53.995 54.000 0.008 0.000 0.821 145 D CB 0.459 41.278 40.800 0.031 0.000 1.072 145 D HN 0.410 nan 8.370 nan 0.000 0.518 146 T N -0.719 113.606 114.554 -0.382 0.000 2.993 146 T HA 0.592 4.933 4.350 -0.014 0.000 0.312 146 T C -1.843 172.534 174.700 -0.538 0.000 1.115 146 T CA -0.632 61.373 62.100 -0.158 0.000 1.027 146 T CB 0.620 69.480 68.868 -0.014 0.000 1.116 146 T HN -0.082 nan 8.240 nan 0.000 0.464 147 F N 2.809 122.832 119.950 0.121 0.000 2.575 147 F HA 0.718 5.235 4.527 -0.015 0.000 0.330 147 F C -0.248 175.677 175.800 0.208 0.000 1.056 147 F CA -1.403 56.690 58.000 0.156 0.000 0.964 147 F CB 1.171 40.235 39.000 0.107 0.000 1.258 147 F HN 0.572 nan 8.300 nan 0.000 0.484 148 F N 3.644 123.722 119.950 0.214 0.000 2.385 148 F HA 0.583 5.101 4.527 -0.014 0.000 0.336 148 F C -2.221 173.640 175.800 0.103 0.000 1.100 148 F CA -2.590 55.475 58.000 0.108 0.000 1.116 148 F CB 0.632 39.617 39.000 -0.026 0.000 1.166 148 F HN 0.184 nan 8.300 nan 0.000 0.511 149 P HA 0.022 nan 4.420 nan 0.000 0.272 149 P C -1.044 176.097 177.300 -0.264 0.000 1.240 149 P CA -0.365 62.545 63.100 -0.316 0.000 0.791 149 P CB 0.387 31.859 31.700 -0.380 0.000 0.978 150 E N 0.919 121.047 120.200 -0.121 0.000 2.415 150 E HA 0.053 4.395 4.350 -0.014 0.000 0.263 150 E C -0.485 176.058 176.600 -0.095 0.000 0.995 150 E CA -0.128 56.238 56.400 -0.057 0.000 0.915 150 E CB 0.092 29.774 29.700 -0.030 0.000 0.951 150 E HN 0.292 nan 8.360 nan 0.000 0.449 151 I N 4.234 124.758 120.570 -0.076 0.000 2.312 151 I HA 0.001 4.162 4.170 -0.014 0.000 0.291 151 I C 0.278 176.377 176.117 -0.031 0.000 1.031 151 I CA -0.387 60.819 61.300 -0.157 0.000 1.293 151 I CB 0.763 38.569 38.000 -0.324 0.000 1.403 151 I HN 0.436 nan 8.210 nan 0.000 0.484 152 D N 7.355 127.791 120.400 0.060 0.000 2.348 152 D HA 0.083 4.714 4.640 -0.014 0.000 0.259 152 D C 0.970 177.392 176.300 0.203 0.000 1.296 152 D CA 0.099 54.180 54.000 0.135 0.000 0.931 152 D CB 0.753 41.650 40.800 0.162 0.000 1.067 152 D HN 0.441 nan 8.370 nan 0.000 0.503 153 L N 2.865 124.176 121.223 0.146 0.000 2.549 153 L HA -0.043 4.288 4.340 -0.014 0.000 0.229 153 L C 1.868 178.820 176.870 0.138 0.000 1.158 153 L CA 0.527 55.471 54.840 0.174 0.000 0.842 153 L CB -0.138 42.011 42.059 0.150 0.000 0.952 153 L HN 0.364 nan 8.230 nan 0.000 0.452 154 E N 0.335 120.599 120.200 0.106 0.000 2.427 154 E HA -0.093 4.249 4.350 -0.014 0.000 0.196 154 E C 1.592 178.225 176.600 0.054 0.000 1.028 154 E CA 0.642 57.084 56.400 0.070 0.000 0.864 154 E CB 0.305 30.035 29.700 0.050 0.000 0.813 154 E HN 0.518 nan 8.360 nan 0.000 0.514 155 K N -0.566 119.876 120.400 0.071 0.000 2.367 155 K HA 0.110 4.421 4.320 -0.014 0.000 0.198 155 K C -0.073 176.438 176.600 -0.147 0.000 1.132 155 K CA 0.105 56.363 56.287 -0.049 0.000 0.941 155 K CB 0.707 33.144 32.500 -0.105 0.000 1.052 155 K HN -0.043 nan 8.250 nan 0.000 0.507 156 Y N 1.739 122.099 120.300 0.100 0.000 2.331 156 Y HA 0.245 4.794 4.550 -0.002 0.000 0.338 156 Y C -0.031 175.995 175.900 0.210 0.000 0.992 156 Y CA -0.873 57.322 58.100 0.159 0.000 1.121 156 Y CB 1.117 39.675 38.460 0.163 0.000 1.184 156 Y HN -0.377 nan 8.280 nan 0.000 0.469 157 K N 3.444 124.019 120.400 0.292 0.000 2.183 157 K HA 0.289 4.600 4.320 -0.014 0.000 0.274 157 K C -0.902 175.755 176.600 0.094 0.000 1.009 157 K CA -0.968 55.426 56.287 0.178 0.000 0.888 157 K CB 1.880 34.433 32.500 0.089 0.000 1.078 157 K HN 0.536 nan 8.250 nan 0.000 0.459 158 L N 4.349 125.536 121.223 -0.061 0.000 2.367 158 L HA 0.197 4.528 4.340 -0.014 0.000 0.275 158 L C -0.475 176.269 176.870 -0.209 0.000 1.129 158 L CA 0.083 54.661 54.840 -0.436 0.000 0.839 158 L CB 0.112 41.933 42.059 -0.397 0.000 1.133 158 L HN 0.450 nan 8.230 nan 0.000 0.453 159 L N 7.756 128.862 121.223 -0.195 0.000 2.349 159 L HA 0.295 4.626 4.340 -0.014 0.000 0.275 159 L C -1.016 175.823 176.870 -0.051 0.000 1.115 159 L CA -1.477 53.328 54.840 -0.058 0.000 0.820 159 L CB 0.390 42.459 42.059 0.017 0.000 1.135 159 L HN 0.573 nan 8.230 nan 0.000 0.445 160 P HA -0.090 nan 4.420 nan 0.000 0.221 160 P C -0.235 177.077 177.300 0.021 0.000 1.150 160 P CA 1.034 64.133 63.100 -0.002 0.000 0.800 160 P CB 0.301 32.004 31.700 0.005 0.000 0.787 161 E N -3.151 117.082 120.200 0.055 0.000 2.422 161 E HA 0.462 4.803 4.350 -0.014 0.000 0.280 161 E C -1.833 174.879 176.600 0.187 0.000 1.091 161 E CA -1.031 55.428 56.400 0.098 0.000 0.849 161 E CB 0.763 30.501 29.700 0.063 0.000 1.353 161 E HN -0.120 nan 8.360 nan 0.000 0.449 162 Y N 0.753 121.081 120.300 0.047 0.000 2.436 162 Y HA 0.327 4.868 4.550 -0.015 0.000 0.327 162 Y C -2.665 173.294 175.900 0.098 0.000 1.138 162 Y CA -1.716 56.429 58.100 0.075 0.000 1.042 162 Y CB 2.187 40.702 38.460 0.090 0.000 1.302 162 Y HN 0.435 nan 8.280 nan 0.000 0.439 163 P HA 0.163 nan 4.420 nan 0.000 0.260 163 P C 0.576 177.898 177.300 0.037 0.000 1.185 163 P CA 1.740 64.746 63.100 -0.156 0.000 0.763 163 P CB 0.625 32.163 31.700 -0.270 0.000 0.776 164 G N 1.813 110.665 108.800 0.087 0.000 2.136 164 G HA2 -0.173 3.779 3.960 -0.014 0.000 0.242 164 G HA3 -0.173 3.779 3.960 -0.014 0.000 0.242 164 G C -0.175 174.830 174.900 0.176 0.000 0.989 164 G CA -0.146 45.021 45.100 0.112 0.000 0.682 164 G HN 0.561 nan 8.290 nan 0.000 0.522 165 V N 2.341 122.394 119.914 0.232 0.000 2.376 165 V HA 0.448 4.560 4.120 -0.014 0.000 0.287 165 V C 0.599 176.809 176.094 0.194 0.000 1.015 165 V CA -1.299 61.159 62.300 0.262 0.000 0.834 165 V CB 1.578 33.645 31.823 0.408 0.000 1.001 165 V HN 0.250 nan 8.190 nan 0.000 0.428 166 L N 3.566 124.883 121.223 0.157 0.000 2.540 166 L HA 0.107 4.438 4.340 -0.014 0.000 0.276 166 L C 1.498 178.494 176.870 0.210 0.000 1.212 166 L CA 0.854 55.801 54.840 0.177 0.000 0.893 166 L CB 0.503 42.697 42.059 0.226 0.000 1.138 166 L HN 0.715 nan 8.230 nan 0.000 0.491 167 S N 0.600 116.375 115.700 0.126 0.000 2.501 167 S HA -0.012 4.450 4.470 -0.014 0.000 0.220 167 S C 0.452 175.069 174.600 0.028 0.000 0.997 167 S CA -0.158 58.090 58.200 0.080 0.000 0.919 167 S CB 0.034 63.267 63.200 0.055 0.000 0.778 167 S HN 0.844 nan 8.310 nan 0.000 0.523 168 D N 0.590 121.001 120.400 0.019 0.000 2.326 168 D HA 0.250 4.881 4.640 -0.014 0.000 0.251 168 D C -0.063 176.176 176.300 -0.102 0.000 1.023 168 D CA -0.638 53.340 54.000 -0.036 0.000 0.966 168 D CB 0.834 41.618 40.800 -0.026 0.000 1.156 168 D HN -0.160 nan 8.370 nan 0.000 0.494 169 V N 1.558 121.390 119.914 -0.138 0.000 2.617 169 V HA -0.035 4.077 4.120 -0.014 0.000 0.304 169 V C 0.591 176.503 176.094 -0.304 0.000 1.040 169 V CA 0.223 62.388 62.300 -0.225 0.000 1.149 169 V CB 0.252 31.973 31.823 -0.169 0.000 0.914 169 V HN 0.457 nan 8.190 nan 0.000 0.487 170 Q N 3.512 122.977 119.800 -0.558 0.000 2.204 170 Q HA 0.649 4.981 4.340 -0.014 0.000 0.254 170 Q C -0.383 175.185 176.000 -0.720 0.000 0.981 170 Q CA -0.519 54.841 55.803 -0.737 0.000 0.897 170 Q CB 2.281 30.241 28.738 -1.296 0.000 1.273 170 Q HN 0.837 nan 8.270 nan 0.000 0.464 171 E N 0.556 120.468 120.200 -0.481 0.000 2.291 171 E HA 0.367 4.708 4.350 -0.014 0.000 0.276 171 E C -1.624 174.937 176.600 -0.065 0.000 0.896 171 E CA -0.073 56.183 56.400 -0.239 0.000 0.774 171 E CB 1.635 31.252 29.700 -0.138 0.000 1.227 171 E HN 0.526 nan 8.360 nan 0.000 0.413 172 E N 3.135 123.374 120.200 0.064 0.000 2.321 172 E HA 0.213 4.554 4.350 -0.014 0.000 0.278 172 E C -0.981 175.666 176.600 0.078 0.000 0.902 172 E CA -0.534 55.925 56.400 0.099 0.000 0.758 172 E CB 1.150 30.963 29.700 0.189 0.000 1.213 172 E HN 0.558 nan 8.360 nan 0.000 0.426 173 K N 1.525 121.958 120.400 0.055 0.000 3.016 173 K HA -0.256 4.055 4.320 -0.014 0.000 0.262 173 K C 0.497 177.130 176.600 0.055 0.000 1.043 173 K CA 0.676 56.995 56.287 0.053 0.000 0.761 173 K CB -1.723 30.813 32.500 0.061 0.000 1.230 173 K HN 1.008 nan 8.250 nan 0.000 0.485 174 G N 0.357 109.181 108.800 0.039 0.000 2.249 174 G HA2 -0.295 3.657 3.960 -0.014 0.000 0.273 174 G HA3 -0.295 3.657 3.960 -0.014 0.000 0.273 174 G C 0.054 174.979 174.900 0.041 0.000 1.036 174 G CA 0.621 45.737 45.100 0.027 0.000 0.824 174 G HN 0.460 nan 8.290 nan 0.000 0.504 175 I N 0.055 120.662 120.570 0.062 0.000 2.362 175 I HA 0.339 4.500 4.170 -0.014 0.000 0.289 175 I C 0.435 176.591 176.117 0.066 0.000 0.994 175 I CA -0.683 60.671 61.300 0.091 0.000 1.158 175 I CB 1.535 39.612 38.000 0.129 0.000 1.315 175 I HN -0.071 nan 8.210 nan 0.000 0.451 176 K N 6.552 126.958 120.400 0.011 0.000 2.172 176 K HA 0.522 4.834 4.320 -0.014 0.000 0.276 176 K C -1.326 175.246 176.600 -0.046 0.000 1.013 176 K CA -0.513 55.722 56.287 -0.086 0.000 0.913 176 K CB 1.431 33.876 32.500 -0.091 0.000 1.055 176 K HN 0.509 nan 8.250 nan 0.000 0.461 177 Y N -0.531 119.616 120.300 -0.255 0.000 2.597 177 Y HA 0.503 5.044 4.550 -0.015 0.000 0.340 177 Y C -1.388 174.238 175.900 -0.457 0.000 1.097 177 Y CA -1.429 56.450 58.100 -0.368 0.000 1.037 177 Y CB 1.229 39.413 38.460 -0.459 0.000 1.305 177 Y HN 0.466 nan 8.280 nan 0.000 0.463 178 K N 1.278 121.466 120.400 -0.353 0.000 2.477 178 K HA 0.651 4.962 4.320 -0.014 0.000 0.255 178 K C -2.035 174.251 176.600 -0.524 0.000 0.952 178 K CA -0.785 55.226 56.287 -0.460 0.000 0.826 178 K CB 2.354 34.714 32.500 -0.233 0.000 1.331 178 K HN 0.587 nan 8.250 nan 0.000 0.437 179 F N 1.253 121.157 119.950 -0.075 0.000 2.411 179 F HA 0.329 4.847 4.527 -0.016 0.000 0.350 179 F C 0.171 175.957 175.800 -0.024 0.000 1.114 179 F CA -0.378 57.572 58.000 -0.083 0.000 1.135 179 F CB 1.418 40.320 39.000 -0.163 0.000 1.120 179 F HN 0.444 nan 8.300 nan 0.000 0.495 180 E N 1.897 122.196 120.200 0.165 0.000 2.256 180 E HA 0.673 5.015 4.350 -0.014 0.000 0.267 180 E C -1.420 175.164 176.600 -0.027 0.000 0.892 180 E CA -0.997 55.423 56.400 0.033 0.000 0.775 180 E CB 2.992 32.705 29.700 0.023 0.000 1.207 180 E HN 0.283 nan 8.360 nan 0.000 0.420 181 V N 2.930 122.696 119.914 -0.246 0.000 2.483 181 V HA 0.374 4.485 4.120 -0.014 0.000 0.297 181 V C -1.370 174.474 176.094 -0.416 0.000 1.027 181 V CA -0.862 61.169 62.300 -0.448 0.000 0.855 181 V CB 0.506 31.914 31.823 -0.692 0.000 0.995 181 V HN 0.576 nan 8.190 nan 0.000 0.424 182 Y N 2.071 122.244 120.300 -0.212 0.000 2.429 182 Y HA 0.695 5.235 4.550 -0.017 0.000 0.342 182 Y C 0.156 176.077 175.900 0.035 0.000 1.004 182 Y CA -0.847 57.243 58.100 -0.017 0.000 1.075 182 Y CB 2.088 40.588 38.460 0.066 0.000 1.214 182 Y HN 0.673 nan 8.280 nan 0.000 0.455 183 E N 2.575 122.937 120.200 0.270 0.000 2.266 183 E HA 0.479 4.820 4.350 -0.014 0.000 0.268 183 E C -1.530 175.168 176.600 0.164 0.000 0.879 183 E CA -0.988 55.539 56.400 0.211 0.000 0.762 183 E CB 1.789 31.589 29.700 0.166 0.000 1.199 183 E HN 0.619 nan 8.360 nan 0.000 0.422 184 K N 2.972 123.400 120.400 0.047 0.000 2.395 184 K HA 0.448 4.760 4.320 -0.014 0.000 0.247 184 K C -1.517 175.120 176.600 0.062 0.000 0.973 184 K CA -0.757 55.399 56.287 -0.218 0.000 0.828 184 K CB 1.690 33.750 32.500 -0.734 0.000 1.272 184 K HN 0.557 nan 8.250 nan 0.000 0.439 185 N N 2.321 121.013 118.700 -0.014 0.000 2.875 185 N HA 0.095 4.827 4.740 -0.014 0.000 0.253 185 N C -2.276 173.215 175.510 -0.032 0.000 1.296 185 N CA -0.363 52.702 53.050 0.025 0.000 0.816 185 N CB 0.767 39.230 38.487 -0.039 0.000 1.504 185 N HN 0.815 nan 8.380 nan 0.000 0.582 186 D N 0.000 120.386 120.400 -0.024 0.000 6.856 186 D HA 0.000 4.631 4.640 -0.014 0.000 0.175 186 D CA 0.000 53.980 54.000 -0.033 0.000 0.868 186 D CB 0.000 40.768 40.800 -0.054 0.000 0.688 186 D HN 0.000 nan 8.370 nan 0.000 0.683