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 3da0_1_C DATA FIRST_RESID 33 DATA SEQUENCE GNVVHKTGDE TIAGKKTFTG NVEVNGSLTL PVQTLTVEAG NGLQLQLTKK DATA SEQUENCE NNDLVIVRFF GSVSNIQKGW NMSGTWVDRP FRPAAVQSLV GHFAGRDTSF DATA SEQUENCE HIDINPNGSI TWWGANIDKT PIATRGNGSY FIK 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 33 G HA2 0.000 nan 3.960 nan 0.000 0.244 33 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 33 G C 0.000 174.943 174.900 0.072 0.000 0.946 33 G CA 0.000 45.140 45.100 0.067 0.000 0.502 34 N N 0.623 119.350 118.700 0.044 0.000 2.389 34 N HA 0.299 5.037 4.740 -0.004 0.000 0.260 34 N C 0.186 175.702 175.510 0.011 0.000 1.191 34 N CA 0.050 53.119 53.050 0.031 0.000 0.885 34 N CB 0.785 39.281 38.487 0.014 0.000 1.162 34 N HN 0.796 nan 8.380 nan 0.000 0.512 35 V N -1.991 117.924 119.914 0.002 0.000 2.667 35 V HA 0.637 4.755 4.120 -0.004 0.000 0.308 35 V C 0.285 176.303 176.094 -0.127 0.000 1.048 35 V CA -0.988 61.254 62.300 -0.098 0.000 0.928 35 V CB 1.517 33.223 31.823 -0.195 0.000 1.004 35 V HN -0.188 nan 8.190 nan 0.000 0.444 36 V N 3.982 123.831 119.914 -0.109 0.000 2.555 36 V HA 0.301 4.419 4.120 -0.004 0.000 0.286 36 V C 0.093 176.075 176.094 -0.186 0.000 1.044 36 V CA 0.173 62.447 62.300 -0.045 0.000 1.026 36 V CB -0.016 31.812 31.823 0.008 0.000 0.981 36 V HN 1.031 nan 8.190 nan 0.000 0.480 37 H N 2.711 121.793 119.070 0.020 0.000 2.525 37 H HA 0.413 4.967 4.556 -0.004 0.000 0.340 37 H C 0.562 175.902 175.328 0.020 0.000 1.168 37 H CA -0.756 55.303 56.048 0.017 0.000 1.247 37 H CB 1.130 30.900 29.762 0.013 0.000 1.568 37 H HN 0.463 nan 8.280 nan 0.000 0.536 38 K N 0.438 120.917 120.400 0.132 0.000 2.458 38 K HA 0.068 4.386 4.320 -0.004 0.000 0.194 38 K C -0.040 176.604 176.600 0.073 0.000 1.024 38 K CA 0.354 56.687 56.287 0.078 0.000 1.108 38 K CB 0.237 32.768 32.500 0.052 0.000 0.846 38 K HN 0.689 nan 8.250 nan 0.000 0.518 39 T N -3.338 111.274 114.554 0.097 0.000 2.841 39 T HA 0.665 5.013 4.350 -0.004 0.000 0.296 39 T C 0.016 174.744 174.700 0.047 0.000 1.166 39 T CA -0.371 61.761 62.100 0.054 0.000 1.007 39 T CB 2.192 71.081 68.868 0.034 0.000 1.253 39 T HN 0.196 nan 8.240 nan 0.000 0.511 40 G N 1.032 109.842 108.800 0.018 0.000 2.692 40 G HA2 0.109 4.067 3.960 -0.004 0.000 0.686 40 G HA3 0.109 4.067 3.960 -0.004 0.000 0.686 40 G C -1.345 173.564 174.900 0.015 0.000 1.243 40 G CA -0.729 44.371 45.100 0.000 0.000 0.782 40 G HN 0.950 nan 8.290 nan 0.000 0.625 41 D N 1.576 121.979 120.400 0.006 0.000 2.308 41 D HA 0.552 5.190 4.640 -0.004 0.000 0.251 41 D C 0.641 176.952 176.300 0.018 0.000 1.127 41 D CA 0.591 54.599 54.000 0.013 0.000 0.876 41 D CB 1.158 41.962 40.800 0.006 0.000 1.176 41 D HN 0.540 nan 8.370 nan 0.000 0.446 42 E N 0.449 120.668 120.200 0.031 0.000 2.343 42 E HA 0.362 4.710 4.350 -0.004 0.000 0.278 42 E C -1.005 175.619 176.600 0.039 0.000 0.910 42 E CA -0.791 55.633 56.400 0.042 0.000 0.757 42 E CB 2.033 31.776 29.700 0.071 0.000 1.218 42 E HN 0.164 nan 8.360 nan 0.000 0.435 43 T N 2.325 116.900 114.554 0.036 0.000 2.824 43 T HA 0.580 4.928 4.350 -0.004 0.000 0.280 43 T C -0.279 174.443 174.700 0.037 0.000 0.995 43 T CA -0.401 61.718 62.100 0.032 0.000 1.009 43 T CB 0.435 69.317 68.868 0.024 0.000 0.955 43 T HN 0.258 nan 8.240 nan 0.000 0.452 44 I N 2.503 123.095 120.570 0.037 0.000 2.468 44 I HA 0.570 4.738 4.170 -0.004 0.000 0.284 44 I C 0.136 176.270 176.117 0.029 0.000 1.038 44 I CA -0.915 60.408 61.300 0.037 0.000 1.083 44 I CB 1.549 39.580 38.000 0.052 0.000 1.223 44 I HN 0.672 nan 8.210 nan 0.000 0.443 45 A N 4.489 127.321 122.820 0.020 0.000 2.269 45 A HA 0.976 5.294 4.320 -0.004 0.000 0.319 45 A C 0.318 177.905 177.584 0.004 0.000 1.110 45 A CA -0.011 52.034 52.037 0.013 0.000 0.847 45 A CB 1.018 20.024 19.000 0.009 0.000 1.161 45 A HN 1.156 nan 8.150 nan 0.000 0.497 46 G N -0.080 108.720 108.800 0.000 0.000 2.650 46 G HA2 0.014 3.971 3.960 -0.004 0.000 0.686 46 G HA3 0.014 3.971 3.960 -0.004 0.000 0.686 46 G C -0.463 174.430 174.900 -0.012 0.000 1.205 46 G CA -0.185 44.909 45.100 -0.011 0.000 0.781 46 G HN 0.937 nan 8.290 nan 0.000 0.648 47 K N 1.126 121.515 120.400 -0.019 0.000 2.349 47 K HA 0.313 4.631 4.320 -0.004 0.000 0.289 47 K C -0.213 176.355 176.600 -0.053 0.000 1.064 47 K CA -0.379 55.896 56.287 -0.019 0.000 0.947 47 K CB 0.212 32.701 32.500 -0.017 0.000 1.007 47 K HN 0.272 nan 8.250 nan 0.000 0.478 48 K N 3.486 123.854 120.400 -0.053 0.000 2.281 48 K HA 0.190 4.507 4.320 -0.004 0.000 0.272 48 K C -0.796 175.692 176.600 -0.186 0.000 1.048 48 K CA -0.480 55.699 56.287 -0.179 0.000 0.898 48 K CB 1.719 34.114 32.500 -0.176 0.000 1.128 48 K HN 0.472 nan 8.250 nan 0.000 0.460 49 T N 3.937 118.345 114.554 -0.244 0.000 2.753 49 T HA 0.379 4.727 4.350 -0.004 0.000 0.297 49 T C -0.224 174.325 174.700 -0.251 0.000 0.981 49 T CA -0.397 61.620 62.100 -0.138 0.000 0.956 49 T CB -0.182 68.636 68.868 -0.082 0.000 0.936 49 T HN 0.171 nan 8.240 nan 0.000 0.463 50 F N 2.946 122.888 119.950 -0.012 0.000 2.375 50 F HA 0.228 4.753 4.527 -0.004 0.000 0.362 50 F C 2.079 177.872 175.800 -0.012 0.000 1.129 50 F CA -0.812 57.181 58.000 -0.011 0.000 1.154 50 F CB 0.844 39.838 39.000 -0.010 0.000 1.205 50 F HN 0.589 nan 8.300 nan 0.000 0.513 51 T N -0.795 113.813 114.554 0.090 0.000 3.085 51 T HA 0.187 4.535 4.350 -0.004 0.000 0.263 51 T C 1.141 175.881 174.700 0.067 0.000 1.127 51 T CA 0.483 62.616 62.100 0.055 0.000 1.103 51 T CB -0.191 68.686 68.868 0.015 0.000 0.921 51 T HN 0.572 nan 8.240 nan 0.000 0.510 52 G N 1.155 110.015 108.800 0.100 0.000 2.782 52 G HA2 0.515 4.473 3.960 -0.004 0.000 0.201 52 G HA3 0.515 4.473 3.960 -0.004 0.000 0.201 52 G C -0.672 174.268 174.900 0.068 0.000 1.374 52 G CA -0.948 44.197 45.100 0.074 0.000 1.039 52 G HN 0.281 nan 8.290 nan 0.000 0.576 53 N N -0.578 118.146 118.700 0.039 0.000 2.498 53 N HA 0.480 5.218 4.740 -0.004 0.000 0.287 53 N C -0.768 174.728 175.510 -0.022 0.000 1.097 53 N CA -0.185 52.869 53.050 0.007 0.000 0.973 53 N CB 2.049 40.536 38.487 -0.001 0.000 1.153 53 N HN 0.120 nan 8.380 nan 0.000 0.472 54 V N 0.877 120.746 119.914 -0.075 0.000 2.604 54 V HA 0.370 4.488 4.120 -0.004 0.000 0.305 54 V C -0.045 175.978 176.094 -0.118 0.000 1.043 54 V CA -0.777 61.427 62.300 -0.160 0.000 0.888 54 V CB 2.031 33.658 31.823 -0.327 0.000 0.995 54 V HN 0.647 nan 8.190 nan 0.000 0.429 55 E N 3.119 123.253 120.200 -0.109 0.000 2.210 55 E HA 0.687 5.035 4.350 -0.004 0.000 0.266 55 E C -1.914 174.634 176.600 -0.085 0.000 0.883 55 E CA -0.535 55.819 56.400 -0.077 0.000 0.761 55 E CB 2.275 31.945 29.700 -0.050 0.000 1.156 55 E HN 0.447 nan 8.360 nan 0.000 0.412 56 V N 5.217 125.088 119.914 -0.072 0.000 2.378 56 V HA 0.193 4.311 4.120 -0.004 0.000 0.288 56 V C 0.343 176.413 176.094 -0.041 0.000 1.016 56 V CA -0.778 61.485 62.300 -0.062 0.000 0.840 56 V CB 1.315 33.098 31.823 -0.066 0.000 0.994 56 V HN 0.717 nan 8.190 nan 0.000 0.431 57 N N 3.222 121.902 118.700 -0.033 0.000 2.395 57 N HA 0.036 4.774 4.740 -0.004 0.000 0.175 57 N C 1.236 176.734 175.510 -0.018 0.000 1.029 57 N CA 0.914 53.950 53.050 -0.023 0.000 0.897 57 N CB 0.358 38.834 38.487 -0.018 0.000 0.991 57 N HN 0.749 nan 8.380 nan 0.000 0.441 58 G N 0.342 109.130 108.800 -0.019 0.000 2.735 58 G HA2 0.264 4.221 3.960 -0.004 0.000 0.192 58 G HA3 0.264 4.221 3.960 -0.004 0.000 0.192 58 G C -0.231 174.659 174.900 -0.016 0.000 1.547 58 G CA -0.171 44.920 45.100 -0.015 0.000 1.080 58 G HN 0.274 nan 8.290 nan 0.000 0.569 59 S N -0.938 114.754 115.700 -0.013 0.000 2.525 59 S HA 0.564 5.032 4.470 -0.004 0.000 0.290 59 S C -0.723 173.867 174.600 -0.016 0.000 1.152 59 S CA -0.669 57.524 58.200 -0.013 0.000 1.072 59 S CB 1.821 65.016 63.200 -0.008 0.000 1.027 59 S HN 0.639 nan 8.310 nan 0.000 0.500 60 L N 2.480 123.692 121.223 -0.018 0.000 2.272 60 L HA 0.564 4.902 4.340 -0.004 0.000 0.289 60 L C -0.498 176.365 176.870 -0.012 0.000 1.032 60 L CA 0.187 55.014 54.840 -0.021 0.000 0.810 60 L CB 1.199 43.242 42.059 -0.028 0.000 1.205 60 L HN 0.844 nan 8.230 nan 0.000 0.422 61 T N 6.582 121.131 114.554 -0.009 0.000 2.771 61 T HA 0.605 4.952 4.350 -0.004 0.000 0.281 61 T C -0.112 174.586 174.700 -0.003 0.000 0.982 61 T CA -0.316 61.781 62.100 -0.004 0.000 0.978 61 T CB 0.678 69.546 68.868 -0.000 0.000 0.930 61 T HN 0.455 nan 8.240 nan 0.000 0.447 62 L N 3.442 124.663 121.223 -0.003 0.000 2.286 62 L HA 0.582 4.920 4.340 -0.004 0.000 0.265 62 L C -2.218 174.650 176.870 -0.004 0.000 1.012 62 L CA -2.833 52.005 54.840 -0.004 0.000 0.818 62 L CB 1.163 43.218 42.059 -0.006 0.000 1.337 62 L HN 0.339 nan 8.230 nan 0.000 0.438 63 P HA 0.150 nan 4.420 nan 0.000 0.268 63 P C -1.210 176.082 177.300 -0.014 0.000 1.205 63 P CA -0.053 63.041 63.100 -0.010 0.000 0.771 63 P CB 0.750 32.440 31.700 -0.017 0.000 0.858 64 V N 3.277 123.189 119.914 -0.003 0.000 2.709 64 V HA 0.451 4.569 4.120 -0.004 0.000 0.308 64 V C -0.287 175.824 176.094 0.029 0.000 1.062 64 V CA -0.489 61.815 62.300 0.007 0.000 0.901 64 V CB 1.847 33.682 31.823 0.020 0.000 1.003 64 V HN 0.491 nan 8.190 nan 0.000 0.425 65 Q N 1.604 121.434 119.800 0.050 0.000 2.397 65 Q HA 0.779 5.117 4.340 -0.004 0.000 0.275 65 Q C -0.804 175.397 176.000 0.335 0.000 1.090 65 Q CA -0.539 55.357 55.803 0.155 0.000 0.809 65 Q CB 2.707 31.490 28.738 0.074 0.000 1.362 65 Q HN 0.979 nan 8.270 nan 0.000 0.431 66 T N -0.128 114.623 114.554 0.329 0.000 2.916 66 T HA 0.799 5.147 4.350 -0.004 0.000 0.292 66 T C -1.318 173.410 174.700 0.047 0.000 1.055 66 T CA -0.807 61.428 62.100 0.224 0.000 1.009 66 T CB 1.599 70.525 68.868 0.096 0.000 1.118 66 T HN 0.440 nan 8.240 nan 0.000 0.497 67 L N 0.875 121.954 121.223 -0.239 0.000 2.513 67 L HA 0.679 5.017 4.340 -0.004 0.000 0.261 67 L C -0.915 175.819 176.870 -0.226 0.000 0.945 67 L CA -0.118 54.492 54.840 -0.383 0.000 0.848 67 L CB 2.428 43.892 42.059 -0.991 0.000 1.334 67 L HN 0.970 nan 8.230 nan 0.000 0.407 68 T N 3.736 118.219 114.554 -0.118 0.000 2.824 68 T HA 0.764 5.111 4.350 -0.004 0.000 0.280 68 T C -0.904 173.776 174.700 -0.033 0.000 0.995 68 T CA -0.446 61.623 62.100 -0.052 0.000 1.009 68 T CB 1.569 70.424 68.868 -0.023 0.000 0.955 68 T HN 0.387 nan 8.240 nan 0.000 0.452 69 V N 3.206 123.126 119.914 0.011 0.000 2.525 69 V HA 0.332 4.450 4.120 -0.004 0.000 0.299 69 V C -0.372 175.770 176.094 0.080 0.000 1.034 69 V CA -1.027 61.298 62.300 0.043 0.000 0.863 69 V CB 1.928 33.786 31.823 0.058 0.000 0.999 69 V HN 0.761 nan 8.190 nan 0.000 0.423 70 E N 3.412 123.655 120.200 0.072 0.000 1.865 70 E HA 0.308 4.655 4.350 -0.004 0.000 0.269 70 E C 0.965 177.622 176.600 0.096 0.000 1.177 70 E CA -0.033 56.413 56.400 0.077 0.000 0.932 70 E CB 1.319 31.050 29.700 0.052 0.000 1.066 70 E HN 0.773 nan 8.360 nan 0.000 0.405 71 A N 2.483 125.374 122.820 0.118 0.000 2.167 71 A HA 0.339 4.657 4.320 -0.004 0.000 0.214 71 A C 1.049 178.706 177.584 0.122 0.000 1.151 71 A CA 0.797 52.918 52.037 0.140 0.000 0.735 71 A CB 0.028 19.130 19.000 0.169 0.000 0.802 71 A HN 0.639 nan 8.150 nan 0.000 0.467 72 G N -1.185 107.663 108.800 0.080 0.000 2.528 72 G HA2 0.130 4.088 3.960 -0.004 0.000 0.681 72 G HA3 0.130 4.088 3.960 -0.004 0.000 0.681 72 G C -0.162 174.732 174.900 -0.011 0.000 1.340 72 G CA -0.310 44.817 45.100 0.045 0.000 0.855 72 G HN 0.616 nan 8.290 nan 0.000 0.649 73 N N -0.731 117.948 118.700 -0.036 0.000 2.753 73 N HA -0.244 4.494 4.740 -0.004 0.000 0.251 73 N C 1.630 177.077 175.510 -0.105 0.000 1.097 73 N CA 2.644 55.636 53.050 -0.097 0.000 0.786 73 N CB -1.036 37.337 38.487 -0.191 0.000 1.137 73 N HN 2.649 nan 8.380 nan 0.000 0.566 74 G N -0.574 108.198 108.800 -0.048 0.000 2.194 74 G HA2 -0.294 3.663 3.960 -0.004 0.000 0.236 74 G HA3 -0.294 3.663 3.960 -0.004 0.000 0.236 74 G C -0.095 174.810 174.900 0.008 0.000 0.987 74 G CA 0.292 45.377 45.100 -0.025 0.000 0.635 74 G HN 0.386 nan 8.290 nan 0.000 0.520 75 L N 1.466 122.692 121.223 0.005 0.000 2.367 75 L HA 0.706 5.044 4.340 -0.004 0.000 0.275 75 L C 0.292 177.249 176.870 0.145 0.000 1.129 75 L CA -0.148 54.736 54.840 0.073 0.000 0.839 75 L CB 1.315 43.418 42.059 0.072 0.000 1.133 75 L HN 0.393 nan 8.230 nan 0.000 0.453 76 Q N 4.697 124.630 119.800 0.221 0.000 2.342 76 Q HA 0.620 4.958 4.340 -0.004 0.000 0.267 76 Q C -1.908 174.285 176.000 0.322 0.000 1.038 76 Q CA -0.785 55.164 55.803 0.242 0.000 0.832 76 Q CB 1.596 30.473 28.738 0.232 0.000 1.323 76 Q HN 0.733 nan 8.270 nan 0.000 0.448 77 L N 2.864 124.231 121.223 0.239 0.000 2.362 77 L HA 0.493 4.830 4.340 -0.004 0.000 0.275 77 L C -0.697 176.251 176.870 0.130 0.000 0.998 77 L CA -0.806 54.143 54.840 0.181 0.000 0.820 77 L CB 2.072 44.209 42.059 0.130 0.000 1.270 77 L HN 0.601 nan 8.230 nan 0.000 0.415 78 Q N 3.879 123.764 119.800 0.141 0.000 2.333 78 Q HA 0.597 4.935 4.340 -0.004 0.000 0.265 78 Q C -1.409 174.600 176.000 0.016 0.000 0.989 78 Q CA -0.835 55.020 55.803 0.087 0.000 0.842 78 Q CB 2.682 31.525 28.738 0.174 0.000 1.262 78 Q HN 0.399 nan 8.270 nan 0.000 0.451 79 L N 1.696 122.891 121.223 -0.046 0.000 2.329 79 L HA 0.524 4.862 4.340 -0.004 0.000 0.279 79 L C -0.074 176.851 176.870 0.092 0.000 1.014 79 L CA -0.284 54.550 54.840 -0.010 0.000 0.814 79 L CB 2.037 44.055 42.059 -0.069 0.000 1.257 79 L HN 0.448 nan 8.230 nan 0.000 0.424 80 T N 2.073 116.699 114.554 0.121 0.000 2.792 80 T HA 0.435 4.783 4.350 -0.004 0.000 0.280 80 T C -0.536 174.240 174.700 0.127 0.000 0.990 80 T CA -0.729 61.461 62.100 0.151 0.000 0.960 80 T CB 1.362 70.267 68.868 0.061 0.000 0.939 80 T HN 0.415 nan 8.240 nan 0.000 0.439 81 K N 3.039 123.519 120.400 0.133 0.000 2.274 81 K HA 0.473 4.791 4.320 -0.004 0.000 0.262 81 K C -0.829 175.729 176.600 -0.071 0.000 0.961 81 K CA -0.755 55.488 56.287 -0.074 0.000 0.833 81 K CB 0.752 33.014 32.500 -0.397 0.000 1.102 81 K HN 0.421 nan 8.250 nan 0.000 0.436 82 K N 2.820 123.181 120.400 -0.064 0.000 2.316 82 K HA 0.181 4.499 4.320 -0.004 0.000 0.251 82 K C -0.340 176.239 176.600 -0.036 0.000 0.934 82 K CA -0.946 55.318 56.287 -0.038 0.000 0.802 82 K CB 1.433 33.923 32.500 -0.017 0.000 1.171 82 K HN 0.776 nan 8.250 nan 0.000 0.426 83 N N 1.998 120.679 118.700 -0.031 0.000 2.708 83 N HA -0.247 4.490 4.740 -0.004 0.000 0.249 83 N C -0.307 175.179 175.510 -0.040 0.000 1.097 83 N CA 1.135 54.169 53.050 -0.026 0.000 0.710 83 N CB -1.246 37.234 38.487 -0.011 0.000 1.032 83 N HN 0.896 nan 8.380 nan 0.000 0.551 84 N N -1.348 117.308 118.700 -0.073 0.000 2.693 84 N HA -0.251 4.486 4.740 -0.004 0.000 0.249 84 N C 0.088 175.561 175.510 -0.062 0.000 1.119 84 N CA 1.819 54.812 53.050 -0.095 0.000 0.717 84 N CB -0.872 37.575 38.487 -0.066 0.000 1.071 84 N HN 0.810 nan 8.380 nan 0.000 0.555 85 D N -1.946 118.431 120.400 -0.037 0.000 2.548 85 D HA 0.152 4.790 4.640 -0.004 0.000 0.223 85 D C -0.426 175.925 176.300 0.085 0.000 1.346 85 D CA -0.125 53.897 54.000 0.036 0.000 1.318 85 D CB -0.255 40.571 40.800 0.044 0.000 1.669 85 D HN 0.109 nan 8.370 nan 0.000 0.416 86 L N 2.558 123.829 121.223 0.080 0.000 2.319 86 L HA 0.547 4.885 4.340 -0.004 0.000 0.280 86 L C -1.051 175.719 176.870 -0.166 0.000 1.099 86 L CA -0.225 54.626 54.840 0.019 0.000 0.828 86 L CB 1.255 43.347 42.059 0.054 0.000 1.150 86 L HN -0.057 nan 8.230 nan 0.000 0.442 87 V N 6.815 126.503 119.914 -0.376 0.000 2.540 87 V HA 0.475 4.593 4.120 -0.004 0.000 0.302 87 V C -0.036 175.824 176.094 -0.389 0.000 1.035 87 V CA -0.550 61.480 62.300 -0.450 0.000 0.873 87 V CB 1.750 33.031 31.823 -0.904 0.000 0.992 87 V HN 0.592 nan 8.190 nan 0.000 0.428 88 I N 4.583 125.031 120.570 -0.202 0.000 2.362 88 I HA 0.454 4.622 4.170 -0.004 0.000 0.289 88 I C -0.480 175.567 176.117 -0.117 0.000 0.994 88 I CA -0.766 60.442 61.300 -0.153 0.000 1.158 88 I CB 1.928 39.862 38.000 -0.109 0.000 1.315 88 I HN 0.273 nan 8.210 nan 0.000 0.451 89 V N 7.138 126.966 119.914 -0.145 0.000 2.439 89 V HA 0.433 4.551 4.120 -0.004 0.000 0.282 89 V C 0.076 175.956 176.094 -0.357 0.000 1.039 89 V CA -0.613 61.565 62.300 -0.203 0.000 0.913 89 V CB 1.526 33.212 31.823 -0.228 0.000 0.983 89 V HN 0.670 nan 8.190 nan 0.000 0.460 90 R N 3.931 124.256 120.500 -0.292 0.000 2.393 90 R HA 0.541 4.879 4.340 -0.004 0.000 0.315 90 R C -1.368 174.705 176.300 -0.379 0.000 0.952 90 R CA -0.407 55.504 56.100 -0.315 0.000 0.842 90 R CB 1.402 31.677 30.300 -0.042 0.000 1.163 90 R HN 0.487 nan 8.270 nan 0.000 0.450 91 F N 2.976 122.782 119.950 -0.240 0.000 2.412 91 F HA 0.411 4.936 4.527 -0.004 0.000 0.348 91 F C 0.257 175.758 175.800 -0.498 0.000 1.102 91 F CA -0.011 57.901 58.000 -0.146 0.000 1.196 91 F CB 0.442 39.478 39.000 0.060 0.000 1.144 91 F HN 0.330 nan 8.300 nan 0.000 0.541 92 F N -0.300 119.834 119.950 0.306 0.000 2.790 92 F HA 0.769 5.295 4.527 -0.003 0.000 0.337 92 F C 0.680 176.574 175.800 0.157 0.000 1.163 92 F CA -0.582 57.534 58.000 0.194 0.000 0.997 92 F CB 0.919 39.993 39.000 0.124 0.000 1.437 92 F HN 0.712 nan 8.300 nan 0.000 0.512 93 G N 0.517 109.522 108.800 0.342 0.000 2.632 93 G HA2 0.137 4.094 3.960 -0.004 0.000 0.224 93 G HA3 0.137 4.094 3.960 -0.004 0.000 0.224 93 G C -1.157 173.819 174.900 0.127 0.000 1.341 93 G CA -0.443 44.767 45.100 0.183 0.000 0.880 93 G HN 0.929 nan 8.290 nan 0.000 0.566 94 S N -1.447 114.289 115.700 0.060 0.000 2.566 94 S HA 0.594 5.061 4.470 -0.004 0.000 0.273 94 S C -0.290 174.280 174.600 -0.050 0.000 1.157 94 S CA -0.274 57.939 58.200 0.022 0.000 0.938 94 S CB 2.084 65.294 63.200 0.017 0.000 1.087 94 S HN 1.213 nan 8.310 nan 0.000 0.474 95 V N 3.290 123.140 119.914 -0.108 0.000 2.539 95 V HA 0.863 4.981 4.120 -0.004 0.000 0.292 95 V C 0.098 176.034 176.094 -0.263 0.000 1.045 95 V CA -0.302 61.847 62.300 -0.252 0.000 0.945 95 V CB 1.621 33.158 31.823 -0.477 0.000 0.993 95 V HN 1.035 nan 8.190 nan 0.000 0.464 96 S N 2.100 117.635 115.700 -0.275 0.000 2.579 96 S HA 0.535 5.003 4.470 -0.004 0.000 0.272 96 S C -0.520 173.938 174.600 -0.237 0.000 1.141 96 S CA -0.832 57.227 58.200 -0.235 0.000 0.843 96 S CB 1.273 64.383 63.200 -0.149 0.000 1.122 96 S HN 0.870 nan 8.310 nan 0.000 0.468 97 N N -0.605 117.973 118.700 -0.202 0.000 2.708 97 N HA -0.179 4.559 4.740 -0.004 0.000 0.255 97 N C -1.091 174.330 175.510 -0.148 0.000 1.046 97 N CA 0.938 53.907 53.050 -0.135 0.000 0.715 97 N CB -1.440 37.017 38.487 -0.050 0.000 0.895 97 N HN 0.796 nan 8.380 nan 0.000 0.545 98 I N -0.302 120.057 120.570 -0.353 0.000 2.722 98 I HA 0.311 4.478 4.170 -0.004 0.000 0.295 98 I C -1.161 174.524 176.117 -0.721 0.000 1.161 98 I CA -0.390 60.627 61.300 -0.472 0.000 1.032 98 I CB 1.874 39.441 38.000 -0.723 0.000 1.244 98 I HN 0.091 nan 8.210 nan 0.000 0.421 99 Q N 5.122 124.251 119.800 -1.119 0.000 2.301 99 Q HA 0.451 4.789 4.340 -0.004 0.000 0.267 99 Q C -0.957 174.713 176.000 -0.549 0.000 1.035 99 Q CA -1.192 53.974 55.803 -1.063 0.000 0.856 99 Q CB 1.974 29.619 28.738 -1.823 0.000 1.337 99 Q HN 0.559 nan 8.270 nan 0.000 0.450 100 K N -0.327 119.916 120.400 -0.262 0.000 2.484 100 K HA 0.151 4.469 4.320 -0.004 0.000 0.280 100 K C 0.618 176.913 176.600 -0.509 0.000 1.013 100 K CA 0.784 56.918 56.287 -0.256 0.000 1.029 100 K CB -0.015 32.442 32.500 -0.072 0.000 0.902 100 K HN 0.846 nan 8.250 nan 0.000 0.481 101 G N 2.089 110.263 108.800 -1.044 0.000 2.179 101 G HA2 -0.223 3.735 3.960 -0.004 0.000 0.260 101 G HA3 -0.223 3.735 3.960 -0.004 0.000 0.260 101 G C -0.696 174.080 174.900 -0.206 0.000 0.977 101 G CA -0.040 44.473 45.100 -0.978 0.000 0.641 101 G HN 0.634 nan 8.290 nan 0.000 0.533 102 W N 1.526 122.640 121.300 -0.311 0.000 2.261 102 W HA 0.648 5.306 4.660 -0.004 0.000 0.323 102 W C 0.307 176.748 176.519 -0.131 0.000 1.243 102 W CA -1.527 55.723 57.345 -0.158 0.000 1.210 102 W CB 0.271 29.665 29.460 -0.110 0.000 1.149 102 W HN -0.001 nan 8.180 nan 0.000 0.562 103 N N 2.575 121.346 118.700 0.118 0.000 2.518 103 N HA 0.167 4.905 4.740 -0.004 0.000 0.266 103 N C 0.247 175.826 175.510 0.116 0.000 1.196 103 N CA -0.044 53.050 53.050 0.074 0.000 0.947 103 N CB 0.433 38.948 38.487 0.048 0.000 1.098 103 N HN 0.155 nan 8.380 nan 0.000 0.450 104 M N 0.511 120.178 119.600 0.111 0.000 2.243 104 M HA 0.061 4.539 4.480 -0.004 0.000 0.341 104 M C 0.731 177.106 176.300 0.126 0.000 1.130 104 M CA 0.035 55.398 55.300 0.105 0.000 1.162 104 M CB 0.529 33.193 32.600 0.106 0.000 1.497 104 M HN 0.512 nan 8.290 nan 0.000 0.456 105 S N 0.179 115.932 115.700 0.087 0.000 2.519 105 S HA 0.446 4.914 4.470 -0.004 0.000 0.245 105 S C 0.238 174.888 174.600 0.084 0.000 1.152 105 S CA -0.477 57.771 58.200 0.080 0.000 1.175 105 S CB -0.326 62.889 63.200 0.024 0.000 0.829 105 S HN 0.892 nan 8.310 nan 0.000 0.472 106 G N 0.567 109.448 108.800 0.134 0.000 3.212 106 G HA2 0.568 4.526 3.960 -0.004 0.000 0.188 106 G HA3 0.568 4.526 3.960 -0.004 0.000 0.188 106 G C -0.746 174.261 174.900 0.178 0.000 1.254 106 G CA -0.702 44.470 45.100 0.119 0.000 0.957 106 G HN 0.268 nan 8.290 nan 0.000 0.596 107 T N 1.398 116.042 114.554 0.151 0.000 2.870 107 T HA 0.190 4.538 4.350 -0.004 0.000 0.300 107 T C -0.522 174.380 174.700 0.336 0.000 0.989 107 T CA 0.127 62.327 62.100 0.167 0.000 1.139 107 T CB 0.327 69.258 68.868 0.105 0.000 0.920 107 T HN 0.250 nan 8.240 nan 0.000 0.537 108 W N 2.410 123.732 121.300 0.037 0.000 2.150 108 W HA 0.334 4.992 4.660 -0.003 0.000 0.341 108 W C 0.032 176.584 176.519 0.055 0.000 1.276 108 W CA -1.325 56.051 57.345 0.051 0.000 1.238 108 W CB -0.162 29.328 29.460 0.049 0.000 1.128 108 W HN 0.273 nan 8.180 nan 0.000 0.581 109 V N 3.957 124.017 119.914 0.243 0.000 2.599 109 V HA -0.110 4.007 4.120 -0.004 0.000 0.300 109 V C 0.380 176.601 176.094 0.212 0.000 1.034 109 V CA -0.213 62.191 62.300 0.175 0.000 1.115 109 V CB -0.195 31.719 31.823 0.152 0.000 0.934 109 V HN 0.304 nan 8.190 nan 0.000 0.485 110 D N 3.133 123.644 120.400 0.185 0.000 2.382 110 D HA 0.080 4.718 4.640 -0.004 0.000 0.240 110 D C 1.155 177.615 176.300 0.266 0.000 1.146 110 D CA -0.148 53.978 54.000 0.211 0.000 0.897 110 D CB 0.511 41.431 40.800 0.200 0.000 1.197 110 D HN 0.460 nan 8.370 nan 0.000 0.432 111 R N 1.652 122.280 120.500 0.213 0.000 2.096 111 R HA -0.132 4.206 4.340 -0.004 0.000 0.240 111 R C -0.934 175.475 176.300 0.182 0.000 1.139 111 R CA 1.335 57.543 56.100 0.181 0.000 0.952 111 R CB -0.863 29.517 30.300 0.133 0.000 0.854 111 R HN 0.335 nan 8.270 nan 0.000 0.436 112 P HA -0.120 nan 4.420 nan 0.000 0.223 112 P C 0.211 177.489 177.300 -0.035 0.000 1.144 112 P CA 1.277 64.415 63.100 0.063 0.000 0.783 112 P CB -0.006 31.702 31.700 0.014 0.000 0.771 113 F N -1.441 118.577 119.950 0.114 0.000 2.695 113 F HA 0.196 4.721 4.527 -0.004 0.000 0.303 113 F C 1.270 177.203 175.800 0.221 0.000 1.091 113 F CA -0.394 57.697 58.000 0.153 0.000 1.300 113 F CB 0.125 39.212 39.000 0.147 0.000 1.071 113 F HN -0.359 nan 8.300 nan 0.000 0.578 114 R N 2.299 122.974 120.500 0.291 0.000 2.490 114 R HA 0.192 4.530 4.340 -0.004 0.000 0.280 114 R C -2.360 174.052 176.300 0.187 0.000 1.077 114 R CA -1.577 54.647 56.100 0.205 0.000 1.065 114 R CB -0.113 30.271 30.300 0.140 0.000 1.003 114 R HN -0.098 nan 8.270 nan 0.000 0.470 115 P HA 0.072 nan 4.420 nan 0.000 0.276 115 P C -0.344 176.995 177.300 0.064 0.000 1.244 115 P CA -0.175 62.987 63.100 0.103 0.000 0.801 115 P CB 1.219 32.851 31.700 -0.112 0.000 1.006 116 A N 1.683 124.550 122.820 0.078 0.000 1.930 116 A HA 0.239 4.557 4.320 -0.004 0.000 0.217 116 A C 1.211 178.814 177.584 0.031 0.000 1.175 116 A CA 1.612 53.681 52.037 0.054 0.000 0.627 116 A CB -0.842 18.191 19.000 0.056 0.000 0.815 116 A HN 0.737 nan 8.150 nan 0.000 0.443 117 A N -1.259 121.575 122.820 0.023 0.000 2.384 117 A HA 0.593 4.911 4.320 -0.004 0.000 0.312 117 A C -0.249 177.319 177.584 -0.026 0.000 1.113 117 A CA -0.528 51.512 52.037 0.006 0.000 0.779 117 A CB 0.966 19.976 19.000 0.017 0.000 1.307 117 A HN 0.380 nan 8.150 nan 0.000 0.436 118 V N 2.543 122.441 119.914 -0.026 0.000 2.617 118 V HA 0.080 4.198 4.120 -0.004 0.000 0.304 118 V C -0.132 175.925 176.094 -0.061 0.000 1.040 118 V CA 0.459 62.736 62.300 -0.039 0.000 1.149 118 V CB 0.274 32.095 31.823 -0.003 0.000 0.914 118 V HN 0.785 nan 8.190 nan 0.000 0.487 119 Q N 3.106 122.839 119.800 -0.112 0.000 2.330 119 Q HA 0.445 4.783 4.340 -0.004 0.000 0.269 119 Q C -0.696 175.273 176.000 -0.051 0.000 1.022 119 Q CA -0.325 55.400 55.803 -0.130 0.000 0.796 119 Q CB 2.082 30.621 28.738 -0.331 0.000 1.271 119 Q HN 0.704 nan 8.270 nan 0.000 0.450 120 S N 3.113 118.797 115.700 -0.026 0.000 2.438 120 S HA 0.545 5.013 4.470 -0.004 0.000 0.293 120 S C -0.078 174.529 174.600 0.010 0.000 1.141 120 S CA -0.528 57.686 58.200 0.024 0.000 1.080 120 S CB 0.373 63.462 63.200 -0.185 0.000 0.978 120 S HN 0.341 nan 8.310 nan 0.000 0.479 121 L N 3.709 125.010 121.223 0.130 0.000 2.325 121 L HA 0.530 4.868 4.340 -0.004 0.000 0.281 121 L C -0.507 176.439 176.870 0.126 0.000 1.004 121 L CA -0.971 53.963 54.840 0.157 0.000 0.823 121 L CB 1.510 43.744 42.059 0.291 0.000 1.236 121 L HN 0.292 nan 8.230 nan 0.000 0.415 122 V N 2.240 122.145 119.914 -0.014 0.000 2.546 122 V HA 0.637 4.755 4.120 -0.004 0.000 0.284 122 V C 0.750 176.646 176.094 -0.330 0.000 1.050 122 V CA -0.146 62.023 62.300 -0.218 0.000 0.981 122 V CB 1.301 33.013 31.823 -0.185 0.000 0.990 122 V HN 0.915 nan 8.190 nan 0.000 0.474 123 G N 2.172 110.307 108.800 -1.108 0.000 2.714 123 G HA2 0.577 4.534 3.960 -0.004 0.000 0.292 123 G HA3 0.577 4.534 3.960 -0.004 0.000 0.292 123 G C -1.486 172.846 174.900 -0.947 0.000 1.308 123 G CA -0.467 43.888 45.100 -1.242 0.000 0.964 123 G HN 0.746 nan 8.290 nan 0.000 0.484 124 H N -0.371 118.432 119.070 -0.444 0.000 2.717 124 H HA 0.485 5.039 4.556 -0.003 0.000 0.366 124 H C -1.210 174.087 175.328 -0.052 0.000 1.132 124 H CA -0.627 55.292 56.048 -0.215 0.000 1.180 124 H CB 1.905 31.617 29.762 -0.083 0.000 1.678 124 H HN 0.181 nan 8.280 nan 0.000 0.537 125 F N 2.325 121.973 119.950 -0.503 0.000 2.421 125 F HA 0.309 4.834 4.527 -0.003 0.000 0.358 125 F C 0.962 176.483 175.800 -0.464 0.000 1.115 125 F CA -0.368 57.448 58.000 -0.307 0.000 1.160 125 F CB 0.780 39.685 39.000 -0.157 0.000 1.123 125 F HN 0.545 nan 8.300 nan 0.000 0.508 126 A N 2.859 125.708 122.820 0.047 0.000 2.548 126 A HA 0.403 4.721 4.320 -0.004 0.000 0.247 126 A C 1.338 178.980 177.584 0.097 0.000 1.067 126 A CA 0.592 52.693 52.037 0.106 0.000 0.757 126 A CB -0.762 18.319 19.000 0.134 0.000 0.996 126 A HN 1.606 nan 8.150 nan 0.000 0.504 127 G N 2.241 111.132 108.800 0.152 0.000 2.162 127 G HA2 -0.233 3.725 3.960 -0.004 0.000 0.260 127 G HA3 -0.233 3.725 3.960 -0.004 0.000 0.260 127 G C 0.297 175.264 174.900 0.111 0.000 0.976 127 G CA 0.737 45.911 45.100 0.123 0.000 0.655 127 G HN 0.992 nan 8.290 nan 0.000 0.533 128 R N -0.898 119.675 120.500 0.121 0.000 2.912 128 R HA 0.511 4.849 4.340 -0.004 0.000 0.262 128 R C -0.287 176.155 176.300 0.237 0.000 1.057 128 R CA -0.827 55.341 56.100 0.113 0.000 0.981 128 R CB 0.778 31.115 30.300 0.062 0.000 1.201 128 R HN -0.044 nan 8.270 nan 0.000 0.484 129 D N 0.778 121.293 120.400 0.192 0.000 2.340 129 D HA -0.004 4.634 4.640 -0.004 0.000 0.220 129 D C 0.303 176.746 176.300 0.237 0.000 1.039 129 D CA 0.746 54.874 54.000 0.214 0.000 0.866 129 D CB 0.407 41.282 40.800 0.123 0.000 0.913 129 D HN 0.517 nan 8.370 nan 0.000 0.523 130 T N -1.559 113.143 114.554 0.247 0.000 2.944 130 T HA 0.647 4.994 4.350 -0.004 0.000 0.284 130 T C 0.292 175.193 174.700 0.335 0.000 1.010 130 T CA -0.702 61.576 62.100 0.296 0.000 1.025 130 T CB 2.255 71.323 68.868 0.334 0.000 1.079 130 T HN -0.026 nan 8.240 nan 0.000 0.516 131 S N 0.302 116.160 115.700 0.264 0.000 2.685 131 S HA 0.895 5.363 4.470 -0.004 0.000 0.282 131 S C -1.114 173.482 174.600 -0.008 0.000 1.159 131 S CA -1.106 57.094 58.200 -0.001 0.000 0.833 131 S CB 1.361 64.544 63.200 -0.028 0.000 1.151 131 S HN 1.181 nan 8.310 nan 0.000 0.485 132 F N -1.395 118.321 119.950 -0.389 0.000 2.715 132 F HA 0.918 5.444 4.527 -0.002 0.000 0.318 132 F C -0.827 174.765 175.800 -0.346 0.000 1.141 132 F CA -1.135 56.596 58.000 -0.448 0.000 0.950 132 F CB 0.787 39.337 39.000 -0.751 0.000 1.374 132 F HN 1.052 nan 8.300 nan 0.000 0.477 133 H N 0.153 119.005 119.070 -0.363 0.000 2.928 133 H HA 0.806 5.361 4.556 -0.003 0.000 0.371 133 H C -1.405 173.853 175.328 -0.117 0.000 1.186 133 H CA -1.125 54.747 56.048 -0.294 0.000 1.134 133 H CB 2.090 31.741 29.762 -0.185 0.000 1.824 133 H HN 0.978 nan 8.280 nan 0.000 0.554 134 I N -0.583 120.050 120.570 0.105 0.000 2.740 134 I HA 0.565 4.733 4.170 -0.004 0.000 0.303 134 I C -1.168 175.131 176.117 0.305 0.000 1.044 134 I CA -1.082 60.314 61.300 0.160 0.000 1.064 134 I CB 2.319 40.480 38.000 0.268 0.000 1.249 134 I HN 0.427 nan 8.210 nan 0.000 0.433 135 D N 5.594 126.170 120.400 0.294 0.000 2.280 135 D HA 0.499 5.137 4.640 -0.004 0.000 0.236 135 D C -0.329 176.037 176.300 0.110 0.000 1.082 135 D CA 0.051 54.192 54.000 0.234 0.000 0.834 135 D CB 2.165 43.146 40.800 0.302 0.000 1.100 135 D HN 0.459 nan 8.370 nan 0.000 0.486 136 I N 3.190 123.773 120.570 0.022 0.000 2.301 136 I HA 0.118 4.286 4.170 -0.004 0.000 0.292 136 I C 0.450 176.509 176.117 -0.096 0.000 1.046 136 I CA -0.566 60.702 61.300 -0.054 0.000 1.282 136 I CB 0.385 38.305 38.000 -0.134 0.000 1.409 136 I HN 0.063 nan 8.210 nan 0.000 0.484 137 N N 8.279 126.920 118.700 -0.099 0.000 2.476 137 N HA 0.262 5.000 4.740 -0.004 0.000 0.275 137 N C -1.807 173.651 175.510 -0.088 0.000 1.190 137 N CA -1.713 51.281 53.050 -0.093 0.000 0.977 137 N CB 0.769 39.180 38.487 -0.125 0.000 1.200 137 N HN 0.219 nan 8.380 nan 0.000 0.515 138 P HA -0.087 nan 4.420 nan 0.000 0.222 138 P C 0.656 177.957 177.300 0.003 0.000 1.147 138 P CA 1.139 64.231 63.100 -0.013 0.000 0.790 138 P CB 0.140 31.843 31.700 0.005 0.000 0.780 139 N N -1.355 117.322 118.700 -0.039 0.000 2.336 139 N HA 0.059 4.797 4.740 -0.004 0.000 0.189 139 N C 1.303 176.813 175.510 -0.001 0.000 1.113 139 N CA 0.880 53.935 53.050 0.008 0.000 0.858 139 N CB -0.771 37.725 38.487 0.015 0.000 0.970 139 N HN 0.173 nan 8.380 nan 0.000 0.471 140 G N -0.130 108.607 108.800 -0.106 0.000 2.194 140 G HA2 -0.306 3.652 3.960 -0.004 0.000 0.236 140 G HA3 -0.306 3.652 3.960 -0.004 0.000 0.236 140 G C 0.153 174.816 174.900 -0.395 0.000 0.987 140 G CA 0.377 45.434 45.100 -0.071 0.000 0.635 140 G HN 0.861 nan 8.290 nan 0.000 0.520 141 S N -0.115 114.979 115.700 -1.010 0.000 2.580 141 S HA 0.642 5.110 4.470 -0.004 0.000 0.266 141 S C 0.188 174.501 174.600 -0.478 0.000 1.354 141 S CA 0.058 57.486 58.200 -1.286 0.000 1.008 141 S CB 1.372 63.730 63.200 -1.404 0.000 0.898 141 S HN 0.767 nan 8.310 nan 0.000 0.555 142 I N 1.262 121.663 120.570 -0.283 0.000 2.499 142 I HA 0.282 4.450 4.170 -0.004 0.000 0.288 142 I C -0.516 175.601 176.117 0.001 0.000 1.048 142 I CA -0.525 60.744 61.300 -0.052 0.000 1.062 142 I CB 2.397 40.429 38.000 0.053 0.000 1.238 142 I HN 0.626 nan 8.210 nan 0.000 0.426 143 T N 4.872 119.444 114.554 0.030 0.000 2.795 143 T HA 0.200 4.548 4.350 -0.004 0.000 0.282 143 T C -0.650 174.011 174.700 -0.065 0.000 0.980 143 T CA -0.357 61.725 62.100 -0.030 0.000 1.012 143 T CB 1.371 70.224 68.868 -0.025 0.000 0.936 143 T HN 0.454 nan 8.240 nan 0.000 0.457 144 W N 3.778 124.866 121.300 -0.353 0.000 2.322 144 W HA 0.288 4.947 4.660 -0.002 0.000 0.307 144 W C -1.307 174.836 176.519 -0.625 0.000 1.220 144 W CA -1.024 56.122 57.345 -0.331 0.000 1.210 144 W CB 0.686 29.996 29.460 -0.251 0.000 1.223 144 W HN 0.876 nan 8.180 nan 0.000 0.511 145 W N 4.658 125.421 121.300 -0.896 0.000 2.407 145 W HA 0.269 4.927 4.660 -0.002 0.000 0.370 145 W C 1.010 176.964 176.519 -0.942 0.000 0.928 145 W CA -0.523 56.295 57.345 -0.879 0.000 2.005 145 W CB 0.421 29.228 29.460 -1.088 0.000 1.171 145 W HN 0.414 nan 8.180 nan 0.000 0.572 146 G N 0.810 108.828 108.800 -1.303 0.000 2.588 146 G HA2 0.485 4.443 3.960 -0.004 0.000 0.278 146 G HA3 0.485 4.443 3.960 -0.004 0.000 0.278 146 G C 0.183 175.063 174.900 -0.034 0.000 1.307 146 G CA -0.328 44.467 45.100 -0.508 0.000 1.016 146 G HN 0.135 nan 8.290 nan 0.000 0.503 147 A N -0.245 122.690 122.820 0.191 0.000 2.429 147 A HA 0.331 4.649 4.320 -0.004 0.000 0.242 147 A C 0.645 178.391 177.584 0.268 0.000 1.088 147 A CA -0.349 51.798 52.037 0.184 0.000 0.784 147 A CB -0.087 18.997 19.000 0.140 0.000 1.038 147 A HN 0.627 nan 8.150 nan 0.000 0.501 148 N N -0.265 118.483 118.700 0.080 0.000 2.407 148 N HA 0.241 4.979 4.740 -0.004 0.000 0.250 148 N C -0.574 174.893 175.510 -0.071 0.000 1.236 148 N CA 0.633 53.655 53.050 -0.047 0.000 0.879 148 N CB 0.107 38.501 38.487 -0.155 0.000 1.088 148 N HN 0.486 nan 8.380 nan 0.000 0.450 149 I N 1.236 121.693 120.570 -0.188 0.000 2.433 149 I HA 0.192 4.360 4.170 -0.004 0.000 0.292 149 I C 0.362 176.346 176.117 -0.222 0.000 1.001 149 I CA -0.995 60.174 61.300 -0.219 0.000 1.119 149 I CB 1.613 39.433 38.000 -0.299 0.000 1.289 149 I HN 0.520 nan 8.210 nan 0.000 0.438 150 D N 5.687 125.985 120.400 -0.170 0.000 2.399 150 D HA 0.069 4.707 4.640 -0.004 0.000 0.288 150 D C 1.053 177.278 176.300 -0.126 0.000 1.197 150 D CA -0.310 53.609 54.000 -0.134 0.000 1.081 150 D CB 0.224 40.962 40.800 -0.103 0.000 1.139 150 D HN 0.564 nan 8.370 nan 0.000 0.554 151 K N -1.354 118.990 120.400 -0.093 0.000 2.288 151 K HA -0.000 4.318 4.320 -0.004 0.000 0.201 151 K C 0.023 176.573 176.600 -0.084 0.000 1.048 151 K CA 0.599 56.838 56.287 -0.079 0.000 0.956 151 K CB -0.446 32.021 32.500 -0.056 0.000 0.746 151 K HN 0.192 nan 8.250 nan 0.000 0.461 152 T N 4.080 118.578 114.554 -0.094 0.000 2.728 152 T HA 0.265 4.613 4.350 -0.004 0.000 0.296 152 T C -2.572 172.061 174.700 -0.113 0.000 0.940 152 T CA -1.586 60.461 62.100 -0.089 0.000 1.013 152 T CB 1.487 70.305 68.868 -0.083 0.000 0.912 152 T HN 0.062 nan 8.240 nan 0.000 0.484 153 P HA 0.247 nan 4.420 nan 0.000 0.268 153 P C -0.666 176.574 177.300 -0.100 0.000 1.204 153 P CA -0.129 62.911 63.100 -0.099 0.000 0.768 153 P CB 0.378 32.041 31.700 -0.062 0.000 0.842 154 I N 1.642 122.141 120.570 -0.119 0.000 2.433 154 I HA 0.489 4.657 4.170 -0.004 0.000 0.292 154 I C 0.343 176.495 176.117 0.059 0.000 1.001 154 I CA -1.214 60.024 61.300 -0.104 0.000 1.119 154 I CB 1.922 39.697 38.000 -0.375 0.000 1.289 154 I HN 0.262 nan 8.210 nan 0.000 0.438 155 A N 4.171 127.053 122.820 0.104 0.000 2.450 155 A HA 0.538 4.856 4.320 -0.004 0.000 0.255 155 A C 0.280 178.005 177.584 0.235 0.000 1.096 155 A CA -0.071 52.054 52.037 0.147 0.000 0.778 155 A CB -0.099 18.975 19.000 0.124 0.000 1.031 155 A HN 0.752 nan 8.150 nan 0.000 0.494 156 T N 1.516 116.176 114.554 0.176 0.000 2.807 156 T HA 0.828 5.176 4.350 -0.004 0.000 0.279 156 T C -0.318 174.493 174.700 0.185 0.000 0.993 156 T CA -0.975 61.212 62.100 0.147 0.000 0.970 156 T CB 1.431 70.264 68.868 -0.059 0.000 0.950 156 T HN 0.688 nan 8.240 nan 0.000 0.441 157 R N 0.842 121.466 120.500 0.207 0.000 2.781 157 R HA 0.895 5.232 4.340 -0.004 0.000 0.269 157 R C -0.108 176.316 176.300 0.207 0.000 1.025 157 R CA -0.430 55.744 56.100 0.123 0.000 0.914 157 R CB 1.736 32.082 30.300 0.078 0.000 1.236 157 R HN 1.376 nan 8.270 nan 0.000 0.465 158 G N 1.051 109.903 108.800 0.087 0.000 2.428 158 G HA2 -0.101 3.857 3.960 -0.004 0.000 0.681 158 G HA3 -0.101 3.857 3.960 -0.004 0.000 0.681 158 G C -1.656 173.235 174.900 -0.014 0.000 1.340 158 G CA -1.019 44.130 45.100 0.080 0.000 0.915 158 G HN 0.383 nan 8.290 nan 0.000 0.645 159 N N -0.367 118.290 118.700 -0.071 0.000 2.405 159 N HA 0.800 5.538 4.740 -0.004 0.000 0.299 159 N C 0.361 175.804 175.510 -0.112 0.000 1.075 159 N CA 0.470 53.431 53.050 -0.148 0.000 0.884 159 N CB 1.966 40.389 38.487 -0.107 0.000 1.194 159 N HN 1.186 nan 8.380 nan 0.000 0.491 160 G N -0.949 107.756 108.800 -0.159 0.000 2.620 160 G HA2 0.542 4.500 3.960 -0.004 0.000 0.301 160 G HA3 0.542 4.500 3.960 -0.004 0.000 0.301 160 G C -1.237 173.621 174.900 -0.069 0.000 1.347 160 G CA -0.349 44.706 45.100 -0.074 0.000 0.971 160 G HN 0.402 nan 8.290 nan 0.000 0.488 161 S N -0.470 115.193 115.700 -0.061 0.000 2.568 161 S HA 0.891 5.359 4.470 -0.004 0.000 0.293 161 S C -1.244 173.323 174.600 -0.055 0.000 1.089 161 S CA -0.686 57.439 58.200 -0.125 0.000 0.945 161 S CB 1.100 64.180 63.200 -0.201 0.000 1.077 161 S HN 1.071 nan 8.310 nan 0.000 0.485 162 Y N 0.164 120.339 120.300 -0.209 0.000 2.609 162 Y HA 0.777 5.324 4.550 -0.005 0.000 0.336 162 Y C -1.903 173.873 175.900 -0.207 0.000 1.129 162 Y CA -1.562 56.411 58.100 -0.211 0.000 1.040 162 Y CB 0.382 38.807 38.460 -0.059 0.000 1.310 162 Y HN 0.405 nan 8.280 nan 0.000 0.460 163 F N 2.359 122.421 119.950 0.186 0.000 2.404 163 F HA 0.493 5.016 4.527 -0.006 0.000 0.339 163 F C 1.177 177.111 175.800 0.224 0.000 1.105 163 F CA -1.012 57.049 58.000 0.102 0.000 1.087 163 F CB 1.264 40.298 39.000 0.057 0.000 1.143 163 F HN 0.601 nan 8.300 nan 0.000 0.491 164 I N 1.284 122.068 120.570 0.355 0.000 2.252 164 I HA -0.182 3.986 4.170 -0.004 0.000 0.245 164 I C 0.977 177.204 176.117 0.183 0.000 1.102 164 I CA 1.257 62.723 61.300 0.276 0.000 1.385 164 I CB -0.174 37.927 38.000 0.167 0.000 1.064 164 I HN 0.504 nan 8.210 nan 0.000 0.414 165 K N 0.000 120.479 120.400 0.131 0.000 2.780 165 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 165 K CA 0.000 56.320 56.287 0.055 0.000 0.838 165 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 165 K HN 0.000 nan 8.250 nan 0.000 0.543