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 2jlp_1_D DATA FIRST_RESID 37 DATA SEQUENCE DDGTLHAAcQ VQPSATLDAA QPRVTGVVLF RQLAPRAKLD AFFALEGFPT DATA SEQUENCE EPNSSSRAIH VHQFGDLSQG cESTGPHYNP LAVPHPQHPG DFGNFAVRDG DATA SEQUENCE SLWRYRAGLA ASLAGPHSIV GRAVVVHAGE DDLGRGGNQA SVENGNAGRR DATA SEQUENCE LAccVVGVCG PGLWERQAR 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 37 D HA 0.000 nan 4.640 nan 0.000 0.175 37 D C 0.000 176.329 176.300 0.048 0.000 2.045 37 D CA 0.000 54.067 54.000 0.112 0.000 0.868 37 D CB 0.000 40.891 40.800 0.152 0.000 0.688 38 D N -0.895 119.518 120.400 0.021 0.000 3.203 38 D HA 0.203 4.843 4.640 -0.000 0.000 0.249 38 D C 1.744 178.048 176.300 0.005 0.000 1.522 38 D CA 1.184 55.192 54.000 0.013 0.000 1.248 38 D CB -0.009 40.794 40.800 0.006 0.000 1.126 38 D HN 0.477 nan 8.370 nan 0.000 0.326 39 G N 0.090 108.885 108.800 -0.009 0.000 3.314 39 G HA2 0.164 4.124 3.960 -0.000 0.000 0.238 39 G HA3 0.164 4.124 3.960 -0.000 0.000 0.238 39 G C 0.133 175.007 174.900 -0.044 0.000 1.184 39 G CA 0.050 45.138 45.100 -0.020 0.000 0.806 39 G HN 0.203 nan 8.290 nan 0.000 0.536 40 T N 1.266 115.790 114.554 -0.051 0.000 2.884 40 T HA 0.441 4.791 4.350 -0.000 0.000 0.298 40 T C 0.025 174.640 174.700 -0.143 0.000 0.998 40 T CA 0.173 62.196 62.100 -0.129 0.000 1.124 40 T CB 1.518 70.309 68.868 -0.128 0.000 0.931 40 T HN -0.038 nan 8.240 nan 0.000 0.531 41 L N 3.232 124.309 121.223 -0.243 0.000 2.334 41 L HA 0.558 4.898 4.340 -0.000 0.000 0.276 41 L C -0.416 176.218 176.870 -0.393 0.000 1.014 41 L CA -0.939 53.790 54.840 -0.185 0.000 0.815 41 L CB 1.446 43.441 42.059 -0.108 0.000 1.268 41 L HN 0.729 nan 8.230 nan 0.000 0.428 42 H N 0.991 120.035 119.070 -0.043 0.000 2.690 42 H HA 0.836 5.392 4.556 0.000 0.000 0.368 42 H C -0.693 174.666 175.328 0.050 0.000 1.150 42 H CA -0.486 55.550 56.048 -0.020 0.000 1.174 42 H CB 2.124 31.882 29.762 -0.006 0.000 1.684 42 H HN 0.721 nan 8.280 nan 0.000 0.538 43 A N 1.112 124.076 122.820 0.240 0.000 2.566 43 A HA 0.922 5.242 4.320 -0.000 0.000 0.292 43 A C -1.427 176.310 177.584 0.255 0.000 1.112 43 A CA -0.214 51.969 52.037 0.243 0.000 0.707 43 A CB 1.465 20.619 19.000 0.257 0.000 1.302 43 A HN 0.857 nan 8.150 nan 0.000 0.409 44 A N -0.778 122.156 122.820 0.191 0.000 2.539 44 A HA 0.740 5.060 4.320 -0.000 0.000 0.296 44 A C -1.142 176.494 177.584 0.086 0.000 1.073 44 A CA -0.283 51.808 52.037 0.091 0.000 0.700 44 A CB 1.306 20.343 19.000 0.061 0.000 1.296 44 A HN 2.072 nan 8.150 nan 0.000 0.405 45 c N 1.540 120.145 118.600 0.009 0.000 2.620 45 c HA 0.513 5.083 4.570 -0.000 0.000 0.356 45 c C -1.153 172.923 174.090 -0.023 0.000 1.082 45 c CA -0.492 55.855 56.329 0.029 0.000 1.293 45 c CB 1.073 43.639 42.510 0.094 0.000 1.836 45 c HN 0.801 nan 8.230 nan 0.000 0.453 46 Q N 4.191 123.985 119.800 -0.009 0.000 2.472 46 Q HA 0.215 4.554 4.340 -0.000 0.000 0.227 46 Q C 0.009 175.992 176.000 -0.029 0.000 1.156 46 Q CA 0.052 55.840 55.803 -0.024 0.000 0.924 46 Q CB 1.147 29.876 28.738 -0.015 0.000 1.354 46 Q HN 0.702 nan 8.270 nan 0.000 0.525 47 V N 4.070 123.957 119.914 -0.046 0.000 2.493 47 V HA -0.045 4.075 4.120 -0.000 0.000 0.292 47 V C 0.456 176.514 176.094 -0.061 0.000 1.016 47 V CA 0.505 62.774 62.300 -0.052 0.000 1.097 47 V CB 0.396 32.179 31.823 -0.065 0.000 0.947 47 V HN 0.535 nan 8.190 nan 0.000 0.479 48 Q N 5.412 125.177 119.800 -0.059 0.000 2.397 48 Q HA 0.459 4.799 4.340 -0.000 0.000 0.275 48 Q C -2.673 173.282 176.000 -0.074 0.000 1.090 48 Q CA -2.268 53.498 55.803 -0.062 0.000 0.809 48 Q CB 2.294 31.005 28.738 -0.044 0.000 1.362 48 Q HN 0.364 nan 8.270 nan 0.000 0.431 49 P HA -0.035 nan 4.420 nan 0.000 0.266 49 P C -0.241 177.019 177.300 -0.066 0.000 1.195 49 P CA 0.269 63.319 63.100 -0.084 0.000 0.768 49 P CB 0.552 32.204 31.700 -0.080 0.000 0.838 50 S N 2.710 118.369 115.700 -0.068 0.000 2.549 50 S HA 0.167 4.637 4.470 -0.000 0.000 0.286 50 S C 1.620 176.196 174.600 -0.040 0.000 1.314 50 S CA 0.068 58.235 58.200 -0.055 0.000 1.062 50 S CB -0.122 63.043 63.200 -0.058 0.000 0.865 50 S HN 0.467 nan 8.310 nan 0.000 0.498 51 A N 3.704 126.505 122.820 -0.032 0.000 2.084 51 A HA -0.067 4.253 4.320 -0.000 0.000 0.221 51 A C 2.098 179.670 177.584 -0.020 0.000 1.161 51 A CA 2.018 54.041 52.037 -0.024 0.000 0.653 51 A CB -1.134 17.854 19.000 -0.019 0.000 0.802 51 A HN 1.097 nan 8.150 nan 0.000 0.457 52 T N -2.472 112.070 114.554 -0.020 0.000 3.107 52 T HA 0.439 4.788 4.350 -0.000 0.000 0.249 52 T C 0.463 175.155 174.700 -0.014 0.000 1.096 52 T CA -0.365 61.727 62.100 -0.014 0.000 1.012 52 T CB -0.553 68.309 68.868 -0.010 0.000 0.977 52 T HN 0.240 nan 8.240 nan 0.000 0.527 53 L N 3.013 124.224 121.223 -0.020 0.000 2.461 53 L HA 0.329 4.669 4.340 -0.000 0.000 0.272 53 L C 0.478 177.341 176.870 -0.012 0.000 1.197 53 L CA -0.557 54.272 54.840 -0.018 0.000 0.836 53 L CB 0.157 42.200 42.059 -0.028 0.000 1.105 53 L HN 0.437 nan 8.230 nan 0.000 0.477 54 D N 0.860 121.256 120.400 -0.007 0.000 2.388 54 D HA 0.388 5.027 4.640 -0.000 0.000 0.254 54 D C 0.796 177.092 176.300 -0.006 0.000 1.111 54 D CA -0.240 53.757 54.000 -0.004 0.000 0.993 54 D CB 1.219 42.020 40.800 0.001 0.000 1.118 54 D HN 0.495 nan 8.370 nan 0.000 0.502 55 A N 0.766 123.583 122.820 -0.005 0.000 1.948 55 A HA -0.093 4.227 4.320 -0.000 0.000 0.220 55 A C 2.153 179.736 177.584 -0.003 0.000 1.177 55 A CA 2.057 54.091 52.037 -0.005 0.000 0.636 55 A CB -1.404 17.594 19.000 -0.004 0.000 0.815 55 A HN 0.721 nan 8.150 nan 0.000 0.449 56 A N -1.142 121.679 122.820 0.001 0.000 2.119 56 A HA 0.040 4.360 4.320 -0.000 0.000 0.217 56 A C 1.234 178.823 177.584 0.008 0.000 1.153 56 A CA 0.447 52.488 52.037 0.006 0.000 0.692 56 A CB -0.192 18.814 19.000 0.010 0.000 0.799 56 A HN 0.698 nan 8.150 nan 0.000 0.458 57 Q N 0.640 120.441 119.800 0.002 0.000 2.259 57 Q HA 0.327 4.667 4.340 -0.000 0.000 0.246 57 Q C -2.315 173.677 176.000 -0.013 0.000 0.920 57 Q CA -2.197 53.607 55.803 0.002 0.000 0.895 57 Q CB 0.690 29.426 28.738 -0.003 0.000 1.220 57 Q HN 0.282 nan 8.270 nan 0.000 0.439 58 P HA 0.050 nan 4.420 nan 0.000 0.272 58 P C -1.019 176.217 177.300 -0.106 0.000 1.230 58 P CA 0.022 63.090 63.100 -0.053 0.000 0.788 58 P CB 0.688 32.362 31.700 -0.044 0.000 0.949 59 R N 1.098 121.523 120.500 -0.124 0.000 2.272 59 R HA 0.442 4.782 4.340 -0.000 0.000 0.323 59 R C -0.718 175.458 176.300 -0.206 0.000 1.002 59 R CA -0.807 55.210 56.100 -0.138 0.000 0.900 59 R CB 1.078 31.325 30.300 -0.088 0.000 1.151 59 R HN 0.266 nan 8.270 nan 0.000 0.507 60 V N 2.923 122.667 119.914 -0.283 0.000 2.439 60 V HA 0.375 4.494 4.120 -0.000 0.000 0.282 60 V C 0.516 176.472 176.094 -0.231 0.000 1.039 60 V CA -0.362 61.701 62.300 -0.396 0.000 0.913 60 V CB 1.630 33.067 31.823 -0.643 0.000 0.983 60 V HN 0.849 nan 8.190 nan 0.000 0.460 61 T N 1.267 115.710 114.554 -0.185 0.000 2.906 61 T HA 0.975 5.325 4.350 -0.000 0.000 0.295 61 T C -0.119 174.527 174.700 -0.089 0.000 1.075 61 T CA -0.077 61.956 62.100 -0.112 0.000 1.005 61 T CB 2.252 71.073 68.868 -0.079 0.000 1.136 61 T HN 1.400 nan 8.240 nan 0.000 0.498 62 G N -0.535 108.222 108.800 -0.071 0.000 2.368 62 G HA2 0.459 4.419 3.960 -0.000 0.000 0.269 62 G HA3 0.459 4.419 3.960 -0.000 0.000 0.269 62 G C -1.875 172.977 174.900 -0.079 0.000 1.291 62 G CA 0.026 45.086 45.100 -0.067 0.000 0.903 62 G HN 1.503 nan 8.290 nan 0.000 0.483 63 V N -0.689 119.156 119.914 -0.116 0.000 2.841 63 V HA 0.771 4.891 4.120 -0.000 0.000 0.310 63 V C -1.020 174.909 176.094 -0.276 0.000 1.090 63 V CA -0.651 61.564 62.300 -0.142 0.000 0.930 63 V CB 1.960 33.733 31.823 -0.083 0.000 1.014 63 V HN 1.090 nan 8.190 nan 0.000 0.425 64 V N 7.250 126.967 119.914 -0.328 0.000 2.444 64 V HA 0.552 4.672 4.120 -0.000 0.000 0.294 64 V C -0.318 175.400 176.094 -0.627 0.000 1.022 64 V CA -0.497 61.415 62.300 -0.646 0.000 0.850 64 V CB 1.511 32.910 31.823 -0.706 0.000 0.992 64 V HN 0.726 nan 8.190 nan 0.000 0.426 65 L N 4.739 125.587 121.223 -0.625 0.000 2.331 65 L HA 0.715 5.055 4.340 -0.000 0.000 0.275 65 L C -1.076 175.540 176.870 -0.424 0.000 1.022 65 L CA -0.384 54.291 54.840 -0.274 0.000 0.812 65 L CB 1.755 43.895 42.059 0.135 0.000 1.257 65 L HN 0.426 nan 8.230 nan 0.000 0.435 66 F N 0.860 120.893 119.950 0.139 0.000 2.576 66 F HA 0.692 5.219 4.527 -0.000 0.000 0.313 66 F C -0.097 175.582 175.800 -0.202 0.000 1.078 66 F CA -0.722 57.277 58.000 -0.001 0.000 0.921 66 F CB 2.078 41.056 39.000 -0.038 0.000 1.232 66 F HN 0.310 nan 8.300 nan 0.000 0.459 67 R N 2.021 122.339 120.500 -0.304 0.000 2.548 67 R HA 0.473 4.813 4.340 -0.000 0.000 0.280 67 R C -1.889 174.143 176.300 -0.447 0.000 1.061 67 R CA -0.604 55.077 56.100 -0.698 0.000 0.915 67 R CB 2.122 31.482 30.300 -1.566 0.000 1.210 67 R HN 0.842 nan 8.270 nan 0.000 0.442 68 Q N 4.936 124.498 119.800 -0.396 0.000 2.263 68 Q HA 0.247 4.587 4.340 -0.000 0.000 0.266 68 Q C -0.335 175.525 176.000 -0.234 0.000 1.002 68 Q CA -0.448 55.214 55.803 -0.235 0.000 0.790 68 Q CB 1.975 30.625 28.738 -0.147 0.000 1.272 68 Q HN 0.789 nan 8.270 nan 0.000 0.435 69 L N 1.642 122.759 121.223 -0.176 0.000 2.240 69 L HA 0.310 4.650 4.340 -0.000 0.000 0.211 69 L C 0.527 177.340 176.870 -0.094 0.000 1.106 69 L CA 0.852 55.609 54.840 -0.138 0.000 0.793 69 L CB 0.222 42.221 42.059 -0.100 0.000 0.927 69 L HN 0.639 nan 8.230 nan 0.000 0.446 70 A N -2.065 120.709 122.820 -0.077 0.000 2.604 70 A HA 0.501 4.821 4.320 -0.000 0.000 0.295 70 A C -2.281 175.275 177.584 -0.046 0.000 1.067 70 A CA -0.842 51.163 52.037 -0.053 0.000 0.683 70 A CB 0.653 19.631 19.000 -0.037 0.000 1.281 70 A HN -0.228 nan 8.150 nan 0.000 0.407 71 P HA -0.148 nan 4.420 nan 0.000 0.217 71 P C 1.073 178.360 177.300 -0.023 0.000 1.148 71 P CA 1.424 64.505 63.100 -0.031 0.000 0.828 71 P CB 0.134 31.817 31.700 -0.029 0.000 0.783 72 R N -1.189 119.299 120.500 -0.020 0.000 2.297 72 R HA 0.291 4.630 4.340 -0.000 0.000 0.197 72 R C 0.903 177.199 176.300 -0.006 0.000 0.943 72 R CA -0.114 55.980 56.100 -0.011 0.000 1.038 72 R CB -0.126 30.168 30.300 -0.011 0.000 0.957 72 R HN 0.117 nan 8.270 nan 0.000 0.484 73 A N 1.799 124.610 122.820 -0.015 0.000 2.371 73 A HA 0.188 4.508 4.320 -0.000 0.000 0.257 73 A C -0.129 177.455 177.584 0.000 0.000 1.089 73 A CA -0.333 51.697 52.037 -0.012 0.000 0.794 73 A CB 0.377 19.358 19.000 -0.032 0.000 1.029 73 A HN 0.125 nan 8.150 nan 0.000 0.488 74 K N 0.307 120.717 120.400 0.016 0.000 2.319 74 K HA 0.218 4.537 4.320 -0.000 0.000 0.265 74 K C -0.493 176.125 176.600 0.031 0.000 1.000 74 K CA -0.356 55.954 56.287 0.038 0.000 0.943 74 K CB 0.403 32.936 32.500 0.054 0.000 0.950 74 K HN 0.485 nan 8.250 nan 0.000 0.485 75 L N 2.174 123.431 121.223 0.058 0.000 2.326 75 L HA 0.166 4.506 4.340 -0.000 0.000 0.278 75 L C -0.647 176.284 176.870 0.101 0.000 1.092 75 L CA 0.203 55.075 54.840 0.054 0.000 0.810 75 L CB 0.905 43.010 42.059 0.076 0.000 1.153 75 L HN 0.486 nan 8.230 nan 0.000 0.439 76 D N 3.869 124.314 120.400 0.074 0.000 2.163 76 D HA 0.713 5.353 4.640 -0.000 0.000 0.248 76 D C -0.771 175.711 176.300 0.303 0.000 1.035 76 D CA -0.046 54.071 54.000 0.195 0.000 0.872 76 D CB 1.952 42.862 40.800 0.182 0.000 1.183 76 D HN 0.728 nan 8.370 nan 0.000 0.445 77 A N 1.244 124.303 122.820 0.398 0.000 2.515 77 A HA 0.715 5.035 4.320 -0.000 0.000 0.296 77 A C -1.740 175.903 177.584 0.098 0.000 1.094 77 A CA -0.725 51.403 52.037 0.152 0.000 0.718 77 A CB 1.568 20.415 19.000 -0.254 0.000 1.307 77 A HN 0.398 nan 8.150 nan 0.000 0.408 78 F N 0.648 120.251 119.950 -0.578 0.000 2.556 78 F HA 0.800 5.327 4.527 0.000 0.000 0.314 78 F C -1.949 173.245 175.800 -1.010 0.000 1.106 78 F CA -1.429 56.045 58.000 -0.877 0.000 0.911 78 F CB 1.479 39.751 39.000 -1.213 0.000 1.190 78 F HN 0.409 nan 8.300 nan 0.000 0.448 79 F N 4.845 123.866 119.950 -1.548 0.000 2.507 79 F HA 0.728 5.255 4.527 -0.000 0.000 0.328 79 F C -0.235 174.745 175.800 -1.368 0.000 1.136 79 F CA -0.857 56.453 58.000 -1.150 0.000 0.930 79 F CB 2.072 40.559 39.000 -0.856 0.000 1.166 79 F HN 0.661 nan 8.300 nan 0.000 0.436 80 A N 5.775 128.111 122.820 -0.807 0.000 2.522 80 A HA 0.808 5.128 4.320 -0.000 0.000 0.285 80 A C -1.292 176.197 177.584 -0.159 0.000 1.198 80 A CA -0.420 51.328 52.037 -0.481 0.000 0.742 80 A CB 0.459 19.232 19.000 -0.379 0.000 1.176 80 A HN 0.763 nan 8.150 nan 0.000 0.444 81 L N 1.875 123.071 121.223 -0.045 0.000 2.341 81 L HA 0.757 5.097 4.340 -0.000 0.000 0.267 81 L C 0.168 177.099 176.870 0.102 0.000 1.009 81 L CA -0.704 54.153 54.840 0.028 0.000 0.819 81 L CB 2.238 44.355 42.059 0.096 0.000 1.323 81 L HN 0.907 nan 8.230 nan 0.000 0.425 82 E N -0.109 120.110 120.200 0.031 0.000 2.433 82 E HA 0.682 5.032 4.350 -0.000 0.000 0.273 82 E C 0.164 176.710 176.600 -0.090 0.000 0.950 82 E CA -0.521 55.904 56.400 0.042 0.000 0.796 82 E CB 2.274 31.996 29.700 0.037 0.000 1.330 82 E HN 0.677 nan 8.360 nan 0.000 0.455 83 G N 0.074 108.847 108.800 -0.045 0.000 2.159 83 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.227 83 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.227 83 G C -0.378 174.423 174.900 -0.165 0.000 0.986 83 G CA -0.147 44.880 45.100 -0.122 0.000 0.651 83 G HN 0.333 nan 8.290 nan 0.000 0.523 84 F N 1.594 121.546 119.950 0.003 0.000 2.444 84 F HA 0.502 5.028 4.527 -0.000 0.000 0.331 84 F C -1.169 174.636 175.800 0.009 0.000 1.167 84 F CA -1.855 56.149 58.000 0.007 0.000 1.262 84 F CB 0.177 39.184 39.000 0.012 0.000 1.196 84 F HN -0.126 nan 8.300 nan 0.000 0.583 85 P HA 0.054 nan 4.420 nan 0.000 0.268 85 P C 0.476 177.840 177.300 0.107 0.000 1.205 85 P CA 0.016 63.188 63.100 0.120 0.000 0.771 85 P CB 0.468 32.228 31.700 0.099 0.000 0.858 86 T N -1.967 112.630 114.554 0.071 0.000 3.065 86 T HA 0.104 4.454 4.350 -0.000 0.000 0.252 86 T C 0.391 175.114 174.700 0.039 0.000 1.099 86 T CA 0.402 62.535 62.100 0.055 0.000 1.063 86 T CB -0.101 68.793 68.868 0.043 0.000 0.948 86 T HN 0.357 nan 8.240 nan 0.000 0.506 87 E N 2.535 122.758 120.200 0.038 0.000 2.182 87 E HA 0.394 4.744 4.350 -0.000 0.000 0.258 87 E C -2.639 173.981 176.600 0.033 0.000 0.879 87 E CA -2.034 54.383 56.400 0.029 0.000 0.754 87 E CB 1.685 31.399 29.700 0.024 0.000 1.162 87 E HN 0.302 nan 8.360 nan 0.000 0.419 88 P HA 0.031 nan 4.420 nan 0.000 0.272 88 P C 0.325 177.636 177.300 0.018 0.000 1.230 88 P CA -0.311 62.801 63.100 0.019 0.000 0.788 88 P CB 0.719 32.427 31.700 0.014 0.000 0.949 89 N N -0.804 117.903 118.700 0.012 0.000 2.058 89 N HA -0.092 4.647 4.740 -0.000 0.000 0.191 89 N C 0.135 175.645 175.510 0.000 0.000 1.037 89 N CA 1.257 54.312 53.050 0.010 0.000 0.848 89 N CB -0.837 37.654 38.487 0.006 0.000 1.021 89 N HN 0.232 nan 8.380 nan 0.000 0.422 90 S N -1.110 114.585 115.700 -0.008 0.000 2.690 90 S HA 0.737 5.206 4.470 -0.000 0.000 0.291 90 S C -0.257 174.320 174.600 -0.039 0.000 1.138 90 S CA -0.597 57.589 58.200 -0.024 0.000 1.013 90 S CB 1.556 64.745 63.200 -0.020 0.000 1.053 90 S HN 0.640 nan 8.310 nan 0.000 0.539 91 S N 0.030 115.687 115.700 -0.071 0.000 2.578 91 S HA 0.628 5.098 4.470 -0.000 0.000 0.272 91 S C -1.220 173.315 174.600 -0.109 0.000 1.145 91 S CA -0.797 57.351 58.200 -0.086 0.000 0.835 91 S CB 1.404 64.537 63.200 -0.110 0.000 1.104 91 S HN 0.550 nan 8.310 nan 0.000 0.458 92 S N 0.766 116.417 115.700 -0.081 0.000 2.478 92 S HA 0.744 5.213 4.470 -0.000 0.000 0.312 92 S C -1.138 173.430 174.600 -0.052 0.000 1.094 92 S CA -0.738 57.422 58.200 -0.067 0.000 1.081 92 S CB 0.347 63.523 63.200 -0.040 0.000 1.007 92 S HN 0.661 nan 8.310 nan 0.000 0.475 93 R N 2.357 122.831 120.500 -0.043 0.000 2.621 93 R HA 0.628 4.968 4.340 -0.000 0.000 0.292 93 R C -0.540 175.832 176.300 0.121 0.000 0.969 93 R CA -0.695 55.414 56.100 0.014 0.000 0.887 93 R CB 1.579 31.829 30.300 -0.082 0.000 1.180 93 R HN 0.659 nan 8.270 nan 0.000 0.450 94 A N 3.589 126.482 122.820 0.122 0.000 2.316 94 A HA 0.704 5.023 4.320 -0.000 0.000 0.284 94 A C -0.071 177.528 177.584 0.026 0.000 1.115 94 A CA -0.417 51.661 52.037 0.068 0.000 0.812 94 A CB 0.473 19.449 19.000 -0.040 0.000 1.064 94 A HN 0.658 nan 8.150 nan 0.000 0.489 95 I N 1.550 122.109 120.570 -0.019 0.000 2.533 95 I HA 0.435 4.605 4.170 -0.000 0.000 0.290 95 I C -0.753 175.335 176.117 -0.048 0.000 1.056 95 I CA -0.378 60.926 61.300 0.007 0.000 1.057 95 I CB 2.135 40.172 38.000 0.063 0.000 1.240 95 I HN 0.897 nan 8.210 nan 0.000 0.423 96 H N 3.155 122.354 119.070 0.214 0.000 2.977 96 H HA 0.560 5.116 4.556 -0.000 0.000 0.350 96 H C -1.069 174.202 175.328 -0.095 0.000 1.238 96 H CA -1.055 54.923 56.048 -0.118 0.000 1.124 96 H CB 2.060 31.640 29.762 -0.304 0.000 1.866 96 H HN 0.171 nan 8.280 nan 0.000 0.550 97 V N 2.218 122.027 119.914 -0.174 0.000 2.432 97 V HA 0.138 4.258 4.120 -0.000 0.000 0.275 97 V C 0.049 176.138 176.094 -0.009 0.000 1.043 97 V CA -0.335 61.952 62.300 -0.023 0.000 0.925 97 V CB 0.380 32.156 31.823 -0.078 0.000 0.985 97 V HN 0.675 nan 8.190 nan 0.000 0.466 98 H N 2.817 121.865 119.070 -0.036 0.000 2.567 98 H HA 0.236 4.792 4.556 -0.000 0.000 0.345 98 H C 0.599 175.877 175.328 -0.083 0.000 1.169 98 H CA -0.535 55.501 56.048 -0.020 0.000 1.227 98 H CB 2.370 32.158 29.762 0.042 0.000 1.607 98 H HN 0.666 nan 8.280 nan 0.000 0.534 99 Q N 1.531 121.287 119.800 -0.073 0.000 2.096 99 Q HA -0.102 4.238 4.340 -0.000 0.000 0.204 99 Q C -0.550 175.184 176.000 -0.444 0.000 0.982 99 Q CA 1.557 57.151 55.803 -0.348 0.000 0.850 99 Q CB 0.278 28.618 28.738 -0.662 0.000 0.901 99 Q HN 0.305 nan 8.270 nan 0.000 0.422 100 F N -1.027 118.941 119.950 0.031 0.000 2.482 100 F HA 0.428 4.955 4.527 -0.000 0.000 0.331 100 F C 0.653 176.454 175.800 0.002 0.000 1.115 100 F CA -1.179 56.823 58.000 0.002 0.000 0.955 100 F CB 1.734 40.745 39.000 0.019 0.000 1.136 100 F HN -0.092 nan 8.300 nan 0.000 0.452 101 G N 1.562 110.471 108.800 0.182 0.000 3.316 101 G HA2 0.163 4.123 3.960 -0.000 0.000 0.255 101 G HA3 0.163 4.123 3.960 -0.000 0.000 0.255 101 G C -0.771 174.180 174.900 0.084 0.000 0.880 101 G CA -0.088 45.071 45.100 0.099 0.000 1.956 101 G HN 0.481 nan 8.290 nan 0.000 0.634 102 D N 1.631 122.092 120.400 0.101 0.000 2.446 102 D HA 0.218 4.858 4.640 -0.000 0.000 0.251 102 D C 0.479 176.800 176.300 0.036 0.000 1.137 102 D CA -0.720 53.309 54.000 0.048 0.000 0.890 102 D CB 1.217 42.030 40.800 0.022 0.000 1.071 102 D HN -0.068 nan 8.370 nan 0.000 0.528 103 L N 3.083 124.316 121.223 0.016 0.000 2.728 103 L HA 0.120 4.460 4.340 -0.000 0.000 0.235 103 L C 2.145 179.013 176.870 -0.003 0.000 1.197 103 L CA 0.235 55.078 54.840 0.005 0.000 0.992 103 L CB -0.888 41.172 42.059 0.000 0.000 1.263 103 L HN 0.400 nan 8.230 nan 0.000 0.484 104 S N -0.950 114.747 115.700 -0.005 0.000 2.399 104 S HA -0.159 4.311 4.470 -0.000 0.000 0.231 104 S C 1.429 176.024 174.600 -0.008 0.000 1.022 104 S CA 0.610 58.803 58.200 -0.010 0.000 0.983 104 S CB -0.126 63.063 63.200 -0.017 0.000 0.803 104 S HN 0.390 nan 8.310 nan 0.000 0.480 105 Q N 1.305 121.102 119.800 -0.004 0.000 2.462 105 Q HA 0.496 4.836 4.340 -0.000 0.000 0.395 105 Q C 0.780 176.776 176.000 -0.007 0.000 0.911 105 Q CA 0.049 55.849 55.803 -0.004 0.000 1.112 105 Q CB 0.065 28.804 28.738 0.002 0.000 1.350 105 Q HN 0.527 nan 8.270 nan 0.000 0.407 106 G N 0.091 108.883 108.800 -0.012 0.000 2.634 106 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.309 106 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.309 106 G C 0.973 175.857 174.900 -0.026 0.000 1.265 106 G CA 0.263 45.350 45.100 -0.022 0.000 0.998 106 G HN 0.561 nan 8.290 nan 0.000 0.551 107 c N 1.028 119.600 118.600 -0.046 0.000 2.539 107 c HA 0.215 4.785 4.570 -0.000 0.000 0.268 107 c C 2.512 176.571 174.090 -0.053 0.000 1.395 107 c CA 1.082 57.367 56.329 -0.074 0.000 1.757 107 c CB -0.953 41.480 42.510 -0.129 0.000 1.851 107 c HN 0.604 nan 8.230 nan 0.000 0.545 108 E N 1.665 121.854 120.200 -0.019 0.000 2.208 108 E HA -0.094 4.256 4.350 -0.000 0.000 0.193 108 E C 2.074 178.701 176.600 0.044 0.000 0.988 108 E CA 1.383 57.791 56.400 0.012 0.000 0.828 108 E CB -0.383 29.326 29.700 0.014 0.000 0.763 108 E HN 0.783 nan 8.360 nan 0.000 0.478 109 S N 0.219 115.944 115.700 0.041 0.000 2.593 109 S HA -0.019 4.450 4.470 -0.000 0.000 0.217 109 S C 1.715 176.396 174.600 0.136 0.000 0.966 109 S CA 0.725 58.966 58.200 0.068 0.000 0.914 109 S CB -0.408 62.811 63.200 0.032 0.000 0.776 109 S HN 0.248 nan 8.310 nan 0.000 0.523 110 T N -1.558 113.076 114.554 0.134 0.000 3.148 110 T HA 0.481 4.831 4.350 -0.000 0.000 0.253 110 T C 1.236 176.107 174.700 0.285 0.000 1.134 110 T CA 0.348 62.566 62.100 0.197 0.000 1.051 110 T CB -0.724 68.196 68.868 0.086 0.000 0.959 110 T HN 1.096 nan 8.240 nan 0.000 0.525 111 G N 2.244 111.215 108.800 0.287 0.000 2.725 111 G HA2 -0.045 3.914 3.960 -0.000 0.000 0.220 111 G HA3 -0.045 3.914 3.960 -0.000 0.000 0.220 111 G C -2.853 172.210 174.900 0.272 0.000 1.357 111 G CA -0.547 44.709 45.100 0.259 0.000 0.866 111 G HN 0.495 nan 8.290 nan 0.000 0.548 112 P HA 0.252 nan 4.420 nan 0.000 0.279 112 P C 0.004 177.203 177.300 -0.168 0.000 1.282 112 P CA -0.429 62.674 63.100 0.004 0.000 0.788 112 P CB 0.273 31.922 31.700 -0.085 0.000 1.139 113 H N -1.231 117.490 119.070 -0.581 0.000 3.001 113 H HA -0.078 4.478 4.556 -0.000 0.000 0.334 113 H C -0.082 174.952 175.328 -0.491 0.000 1.034 113 H CA -0.148 55.488 56.048 -0.686 0.000 1.420 113 H CB -0.060 29.270 29.762 -0.720 0.000 1.405 113 H HN 0.372 nan 8.280 nan 0.000 0.593 114 Y N 3.703 123.780 120.300 -0.371 0.000 2.632 114 Y HA -0.074 4.476 4.550 -0.000 0.000 0.329 114 Y C 0.048 175.751 175.900 -0.327 0.000 1.174 114 Y CA -0.300 57.612 58.100 -0.312 0.000 1.469 114 Y CB 0.091 38.415 38.460 -0.227 0.000 1.242 114 Y HN 0.561 nan 8.280 nan 0.000 0.540 115 N N 8.137 126.412 118.700 -0.708 0.000 2.673 115 N HA 0.249 4.989 4.740 -0.000 0.000 0.265 115 N C -2.350 172.828 175.510 -0.553 0.000 1.709 115 N CA -1.416 51.291 53.050 -0.572 0.000 0.792 115 N CB 0.640 38.858 38.487 -0.448 0.000 1.286 115 N HN 0.383 nan 8.380 nan 0.000 0.506 116 P HA -0.032 nan 4.420 nan 0.000 0.221 116 P C 0.880 177.923 177.300 -0.428 0.000 1.150 116 P CA 0.722 63.421 63.100 -0.669 0.000 0.800 116 P CB 0.671 31.703 31.700 -1.114 0.000 0.787 117 L N -1.261 119.739 121.223 -0.372 0.000 2.607 117 L HA 0.375 4.715 4.340 -0.000 0.000 0.228 117 L C 0.746 177.550 176.870 -0.110 0.000 1.123 117 L CA 0.014 54.747 54.840 -0.179 0.000 0.890 117 L CB -0.527 41.455 42.059 -0.128 0.000 1.103 117 L HN -0.117 nan 8.230 nan 0.000 0.468 118 A N 0.648 123.396 122.820 -0.120 0.000 2.578 118 A HA -0.112 4.208 4.320 -0.000 0.000 0.298 118 A C 0.177 177.743 177.584 -0.030 0.000 1.472 118 A CA 0.737 52.733 52.037 -0.068 0.000 0.734 118 A CB -2.312 16.653 19.000 -0.058 0.000 1.091 118 A HN 0.297 nan 8.150 nan 0.000 0.426 119 V N -2.745 117.169 119.914 0.001 0.000 2.960 119 V HA 0.965 5.085 4.120 -0.000 0.000 0.315 119 V C -2.311 173.793 176.094 0.018 0.000 1.087 119 V CA -2.314 59.981 62.300 -0.008 0.000 0.982 119 V CB 1.926 33.725 31.823 -0.040 0.000 1.039 119 V HN 0.402 nan 8.190 nan 0.000 0.437 120 P HA 0.188 nan 4.420 nan 0.000 0.274 120 P C -0.597 176.481 177.300 -0.370 0.000 1.231 120 P CA 0.113 63.158 63.100 -0.093 0.000 0.790 120 P CB 0.175 31.829 31.700 -0.077 0.000 0.951 121 H N 3.838 122.576 119.070 -0.553 0.000 3.001 121 H HA 0.052 4.608 4.556 -0.000 0.000 0.334 121 H C -1.557 173.584 175.328 -0.312 0.000 1.034 121 H CA -0.530 55.143 56.048 -0.624 0.000 1.420 121 H CB 0.186 29.764 29.762 -0.308 0.000 1.405 121 H HN 0.243 nan 8.280 nan 0.000 0.593 122 P HA 0.096 nan 4.420 nan 0.000 0.240 122 P C -0.580 176.403 177.300 -0.527 0.000 1.854 122 P CA 0.021 62.532 63.100 -0.982 0.000 1.081 122 P CB 0.203 31.445 31.700 -0.764 0.000 1.646 123 Q N -0.970 118.536 119.800 -0.490 0.000 2.280 123 Q HA 0.072 4.412 4.340 -0.000 0.000 0.201 123 Q C -0.011 175.881 176.000 -0.180 0.000 0.890 123 Q CA -0.085 55.557 55.803 -0.268 0.000 0.947 123 Q CB -0.207 28.414 28.738 -0.194 0.000 1.081 123 Q HN 0.620 nan 8.270 nan 0.000 0.502 124 H N 1.193 120.204 119.070 -0.098 0.000 2.707 124 H HA 0.010 4.566 4.556 -0.000 0.000 0.359 124 H C -1.322 173.956 175.328 -0.085 0.000 1.113 124 H CA -1.908 54.079 56.048 -0.100 0.000 1.422 124 H CB 0.635 30.365 29.762 -0.053 0.000 1.443 124 H HN -0.009 nan 8.280 nan 0.000 0.591 125 P HA -0.114 nan 4.420 nan 0.000 0.218 125 P C 1.174 178.524 177.300 0.083 0.000 1.149 125 P CA 1.333 64.465 63.100 0.054 0.000 0.817 125 P CB 0.136 31.858 31.700 0.037 0.000 0.785 126 G N -0.299 108.487 108.800 -0.025 0.000 3.371 126 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.248 126 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.248 126 G C -0.126 174.441 174.900 -0.556 0.000 1.161 126 G CA -0.137 44.740 45.100 -0.372 0.000 0.796 126 G HN 0.079 nan 8.290 nan 0.000 0.539 127 D N 1.103 121.434 120.400 -0.115 0.000 2.455 127 D HA 0.123 4.763 4.640 -0.000 0.000 0.234 127 D C 0.555 176.980 176.300 0.209 0.000 1.224 127 D CA -0.346 53.692 54.000 0.064 0.000 0.999 127 D CB 0.310 41.114 40.800 0.006 0.000 1.072 127 D HN 0.092 nan 8.370 nan 0.000 0.514 128 F N 0.887 121.041 119.950 0.340 0.000 2.661 128 F HA 0.159 4.686 4.527 -0.000 0.000 0.298 128 F C 2.060 177.957 175.800 0.161 0.000 1.137 128 F CA 0.245 58.430 58.000 0.310 0.000 1.454 128 F CB -0.693 38.588 39.000 0.469 0.000 1.103 128 F HN 0.399 nan 8.300 nan 0.000 0.577 129 G N 0.547 109.541 108.800 0.324 0.000 2.527 129 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.227 129 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.227 129 G C -0.506 174.405 174.900 0.017 0.000 1.291 129 G CA -0.509 44.658 45.100 0.111 0.000 0.904 129 G HN 0.366 nan 8.290 nan 0.000 0.577 130 N N -0.580 118.012 118.700 -0.180 0.000 2.456 130 N HA 0.703 5.443 4.740 -0.000 0.000 0.296 130 N C -0.998 174.212 175.510 -0.500 0.000 1.102 130 N CA -0.387 52.572 53.050 -0.152 0.000 0.924 130 N CB 1.145 39.582 38.487 -0.083 0.000 1.186 130 N HN 0.391 nan 8.380 nan 0.000 0.492 131 F N 0.606 120.476 119.950 -0.134 0.000 2.529 131 F HA 0.528 5.055 4.527 -0.000 0.000 0.320 131 F C 0.062 175.770 175.800 -0.154 0.000 1.118 131 F CA -1.136 56.764 58.000 -0.167 0.000 0.915 131 F CB 1.585 40.440 39.000 -0.242 0.000 1.161 131 F HN 0.371 nan 8.300 nan 0.000 0.445 132 A N 3.205 126.027 122.820 0.004 0.000 2.396 132 A HA 0.568 4.888 4.320 -0.000 0.000 0.279 132 A C -0.517 177.042 177.584 -0.042 0.000 1.165 132 A CA -0.367 51.652 52.037 -0.030 0.000 0.824 132 A CB -0.095 18.894 19.000 -0.018 0.000 1.100 132 A HN 0.556 nan 8.150 nan 0.000 0.516 133 V N 4.704 124.538 119.914 -0.132 0.000 2.439 133 V HA 0.589 4.709 4.120 -0.000 0.000 0.282 133 V C 0.409 176.456 176.094 -0.078 0.000 1.039 133 V CA -0.382 61.815 62.300 -0.171 0.000 0.913 133 V CB 1.099 32.640 31.823 -0.470 0.000 0.983 133 V HN 1.035 nan 8.190 nan 0.000 0.460 134 R N 2.180 122.669 120.500 -0.018 0.000 2.621 134 R HA 0.585 4.925 4.340 -0.000 0.000 0.284 134 R C -0.430 175.886 176.300 0.027 0.000 0.998 134 R CA -0.724 55.377 56.100 0.002 0.000 0.895 134 R CB 1.200 31.504 30.300 0.007 0.000 1.195 134 R HN 0.559 nan 8.270 nan 0.000 0.450 135 D N 1.637 122.053 120.400 0.028 0.000 2.811 135 D HA -0.189 4.451 4.640 -0.000 0.000 0.231 135 D C 0.966 177.307 176.300 0.067 0.000 1.157 135 D CA 2.455 56.478 54.000 0.039 0.000 0.716 135 D CB -0.961 39.856 40.800 0.028 0.000 1.077 135 D HN 1.206 nan 8.370 nan 0.000 0.428 136 G N -2.232 106.625 108.800 0.095 0.000 2.176 136 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.253 136 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.253 136 G C 0.366 175.418 174.900 0.252 0.000 0.979 136 G CA 0.448 45.655 45.100 0.179 0.000 0.641 136 G HN 0.781 nan 8.290 nan 0.000 0.530 137 S N -0.931 114.876 115.700 0.178 0.000 2.634 137 S HA 0.841 5.311 4.470 -0.000 0.000 0.296 137 S C -0.664 174.029 174.600 0.156 0.000 1.104 137 S CA -0.606 57.711 58.200 0.194 0.000 0.920 137 S CB 2.582 65.866 63.200 0.141 0.000 1.111 137 S HN 0.860 nan 8.310 nan 0.000 0.493 138 L N 1.629 122.957 121.223 0.175 0.000 2.438 138 L HA 0.688 5.028 4.340 -0.000 0.000 0.270 138 L C -2.263 174.702 176.870 0.158 0.000 0.972 138 L CA -0.394 54.520 54.840 0.124 0.000 0.831 138 L CB 1.553 43.661 42.059 0.082 0.000 1.273 138 L HN 0.893 nan 8.230 nan 0.000 0.405 139 W N 6.788 128.061 121.300 -0.046 0.000 2.835 139 W HA 0.587 5.247 4.660 -0.001 0.000 0.326 139 W C -1.274 175.217 176.519 -0.045 0.000 1.024 139 W CA -0.513 56.774 57.345 -0.097 0.000 1.267 139 W CB 1.164 30.630 29.460 0.010 0.000 1.267 139 W HN 0.421 nan 8.180 nan 0.000 0.412 140 R N 4.421 124.748 120.500 -0.288 0.000 2.535 140 R HA 0.406 4.746 4.340 -0.000 0.000 0.274 140 R C -2.079 174.120 176.300 -0.170 0.000 1.090 140 R CA -0.944 55.149 56.100 -0.011 0.000 0.930 140 R CB 0.771 31.190 30.300 0.199 0.000 1.223 140 R HN 0.434 nan 8.270 nan 0.000 0.441 141 Y N 2.823 123.190 120.300 0.111 0.000 2.299 141 Y HA 0.546 5.095 4.550 -0.000 0.000 0.326 141 Y C 0.531 176.576 175.900 0.241 0.000 1.164 141 Y CA -0.040 58.178 58.100 0.196 0.000 1.234 141 Y CB 1.299 39.856 38.460 0.162 0.000 1.219 141 Y HN 0.126 nan 8.280 nan 0.000 0.497 142 R N 2.391 123.169 120.500 0.463 0.000 2.476 142 R HA 0.695 5.035 4.340 -0.000 0.000 0.305 142 R C -1.035 175.461 176.300 0.327 0.000 0.965 142 R CA -0.826 55.486 56.100 0.355 0.000 0.867 142 R CB 1.814 32.336 30.300 0.370 0.000 1.176 142 R HN 0.743 nan 8.270 nan 0.000 0.447 143 A N 0.340 123.307 122.820 0.246 0.000 2.294 143 A HA 0.682 5.002 4.320 -0.000 0.000 0.330 143 A C 0.740 178.419 177.584 0.157 0.000 1.133 143 A CA 0.008 52.168 52.037 0.205 0.000 0.836 143 A CB 1.026 20.125 19.000 0.165 0.000 1.190 143 A HN 0.838 nan 8.150 nan 0.000 0.492 144 G N -0.312 108.567 108.800 0.133 0.000 2.182 144 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.248 144 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.248 144 G C -0.127 174.846 174.900 0.122 0.000 1.042 144 G CA 0.306 45.469 45.100 0.105 0.000 0.775 144 G HN 0.751 nan 8.290 nan 0.000 0.501 145 L N -0.532 120.783 121.223 0.153 0.000 2.418 145 L HA 0.568 4.908 4.340 -0.000 0.000 0.265 145 L C 1.804 178.778 176.870 0.173 0.000 1.143 145 L CA -0.084 54.876 54.840 0.201 0.000 0.809 145 L CB 1.155 43.370 42.059 0.261 0.000 1.124 145 L HN 0.218 nan 8.230 nan 0.000 0.456 146 A N 1.904 124.837 122.820 0.188 0.000 2.208 146 A HA 0.337 4.657 4.320 -0.000 0.000 0.209 146 A C 1.076 178.748 177.584 0.146 0.000 1.161 146 A CA 0.555 52.674 52.037 0.136 0.000 0.782 146 A CB -0.259 18.806 19.000 0.108 0.000 0.816 146 A HN 0.755 nan 8.150 nan 0.000 0.477 147 A N -0.571 122.371 122.820 0.204 0.000 2.327 147 A HA 0.591 4.911 4.320 -0.000 0.000 0.255 147 A C 0.428 178.065 177.584 0.088 0.000 1.099 147 A CA 0.377 52.516 52.037 0.170 0.000 0.801 147 A CB 0.326 19.470 19.000 0.241 0.000 1.062 147 A HN 0.561 nan 8.150 nan 0.000 0.496 148 S N -1.075 114.658 115.700 0.054 0.000 2.549 148 S HA 0.540 5.010 4.470 -0.000 0.000 0.280 148 S C 0.028 174.605 174.600 -0.038 0.000 1.109 148 S CA -0.653 57.554 58.200 0.012 0.000 0.905 148 S CB 0.897 64.123 63.200 0.043 0.000 1.081 148 S HN 0.562 nan 8.310 nan 0.000 0.477 149 L N 2.318 123.503 121.223 -0.064 0.000 2.628 149 L HA 0.499 4.839 4.340 -0.000 0.000 0.229 149 L C 0.656 177.505 176.870 -0.036 0.000 1.137 149 L CA -0.045 54.754 54.840 -0.068 0.000 0.909 149 L CB -0.132 41.882 42.059 -0.076 0.000 1.137 149 L HN 0.606 nan 8.230 nan 0.000 0.470 150 A N -0.511 122.296 122.820 -0.022 0.000 2.469 150 A HA 0.834 5.154 4.320 -0.000 0.000 0.299 150 A C 0.186 177.765 177.584 -0.008 0.000 1.098 150 A CA 0.022 52.048 52.037 -0.018 0.000 0.737 150 A CB 1.314 20.298 19.000 -0.027 0.000 1.312 150 A HN 0.222 nan 8.150 nan 0.000 0.414 151 G N 0.496 109.287 108.800 -0.015 0.000 2.728 151 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.294 151 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.294 151 G C -1.455 173.432 174.900 -0.021 0.000 1.342 151 G CA -0.059 45.020 45.100 -0.035 0.000 0.866 151 G HN 0.841 nan 8.290 nan 0.000 0.534 152 P HA -0.065 nan 4.420 nan 0.000 0.222 152 P C 0.744 178.155 177.300 0.185 0.000 1.147 152 P CA 1.600 64.694 63.100 -0.010 0.000 0.790 152 P CB -0.151 31.478 31.700 -0.118 0.000 0.780 153 H N -0.968 118.160 119.070 0.096 0.000 2.524 153 H HA 0.251 4.807 4.556 -0.000 0.000 0.299 153 H C 0.627 176.071 175.328 0.193 0.000 1.074 153 H CA -0.661 55.502 56.048 0.191 0.000 1.115 153 H CB 0.280 30.110 29.762 0.113 0.000 1.522 153 H HN 0.046 nan 8.280 nan 0.000 0.543 154 S N 1.539 117.346 115.700 0.178 0.000 2.560 154 S HA -0.006 4.464 4.470 -0.000 0.000 0.284 154 S C 1.479 176.054 174.600 -0.041 0.000 1.327 154 S CA -0.514 57.719 58.200 0.055 0.000 1.055 154 S CB 0.278 63.482 63.200 0.006 0.000 0.868 154 S HN 0.576 nan 8.310 nan 0.000 0.506 155 I N 3.049 123.566 120.570 -0.088 0.000 3.793 155 I HA 0.320 4.490 4.170 -0.000 0.000 0.315 155 I C 0.002 176.025 176.117 -0.157 0.000 1.275 155 I CA -0.381 60.806 61.300 -0.190 0.000 1.214 155 I CB -0.001 37.906 38.000 -0.155 0.000 1.018 155 I HN 0.227 nan 8.210 nan 0.000 0.439 156 V N 3.668 123.520 119.914 -0.104 0.000 2.599 156 V HA 0.287 4.407 4.120 -0.000 0.000 0.300 156 V C 1.543 177.606 176.094 -0.052 0.000 1.034 156 V CA 1.099 63.367 62.300 -0.054 0.000 1.115 156 V CB -0.007 31.801 31.823 -0.026 0.000 0.934 156 V HN 0.766 nan 8.190 nan 0.000 0.485 157 G N 4.248 113.036 108.800 -0.021 0.000 2.179 157 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.260 157 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.260 157 G C 0.406 175.294 174.900 -0.020 0.000 0.977 157 G CA 0.383 45.477 45.100 -0.010 0.000 0.641 157 G HN 0.631 nan 8.290 nan 0.000 0.533 158 R N 0.072 120.532 120.500 -0.066 0.000 2.603 158 R HA 0.799 5.139 4.340 -0.000 0.000 0.231 158 R C 0.248 176.550 176.300 0.004 0.000 1.263 158 R CA -0.101 55.950 56.100 -0.082 0.000 1.102 158 R CB 0.727 30.866 30.300 -0.268 0.000 1.527 158 R HN 0.556 nan 8.270 nan 0.000 0.554 159 A N 0.672 123.512 122.820 0.033 0.000 2.337 159 A HA 0.511 4.830 4.320 -0.000 0.000 0.329 159 A C -0.626 177.031 177.584 0.122 0.000 1.146 159 A CA -0.631 51.452 52.037 0.078 0.000 0.800 159 A CB 1.347 20.392 19.000 0.074 0.000 1.220 159 A HN 0.320 nan 8.150 nan 0.000 0.472 160 V N 2.485 122.486 119.914 0.146 0.000 2.439 160 V HA 0.463 4.583 4.120 -0.000 0.000 0.282 160 V C -0.326 175.821 176.094 0.089 0.000 1.039 160 V CA -0.265 62.156 62.300 0.202 0.000 0.913 160 V CB 1.404 33.406 31.823 0.299 0.000 0.983 160 V HN 0.628 nan 8.190 nan 0.000 0.460 161 V N 5.509 125.464 119.914 0.069 0.000 2.531 161 V HA 0.444 4.564 4.120 -0.000 0.000 0.301 161 V C -0.306 175.729 176.094 -0.098 0.000 1.034 161 V CA -0.651 61.578 62.300 -0.119 0.000 0.865 161 V CB 2.051 33.616 31.823 -0.430 0.000 0.995 161 V HN 0.586 nan 8.190 nan 0.000 0.424 162 V N 4.774 124.606 119.914 -0.138 0.000 2.394 162 V HA 0.466 4.586 4.120 -0.000 0.000 0.282 162 V C -0.028 175.977 176.094 -0.148 0.000 1.031 162 V CA -0.579 61.688 62.300 -0.056 0.000 0.881 162 V CB 1.070 32.904 31.823 0.018 0.000 0.982 162 V HN 0.796 nan 8.190 nan 0.000 0.451 163 H N 2.687 121.797 119.070 0.066 0.000 2.544 163 H HA 0.455 5.011 4.556 -0.000 0.000 0.342 163 H C 0.946 176.357 175.328 0.139 0.000 1.185 163 H CA -0.059 56.045 56.048 0.093 0.000 1.264 163 H CB 2.224 32.045 29.762 0.099 0.000 1.607 163 H HN 0.656 nan 8.280 nan 0.000 0.550 164 A N 2.084 125.060 122.820 0.259 0.000 2.014 164 A HA 0.103 4.423 4.320 -0.000 0.000 0.218 164 A C 1.327 179.012 177.584 0.169 0.000 1.163 164 A CA 1.169 53.331 52.037 0.207 0.000 0.652 164 A CB -0.232 18.858 19.000 0.149 0.000 0.808 164 A HN 0.663 nan 8.150 nan 0.000 0.449 165 G N -1.208 107.694 108.800 0.169 0.000 2.667 165 G HA2 0.493 4.453 3.960 -0.000 0.000 0.310 165 G HA3 0.493 4.453 3.960 -0.000 0.000 0.310 165 G C -0.827 174.124 174.900 0.085 0.000 1.259 165 G CA -0.480 44.682 45.100 0.104 0.000 1.019 165 G HN 0.260 nan 8.290 nan 0.000 0.496 166 E N -0.136 120.096 120.200 0.054 0.000 2.301 166 E HA 0.134 4.484 4.350 -0.000 0.000 0.275 166 E C -0.925 175.711 176.600 0.059 0.000 1.030 166 E CA -0.539 55.889 56.400 0.046 0.000 0.852 166 E CB 0.989 30.705 29.700 0.026 0.000 1.060 166 E HN 0.309 nan 8.360 nan 0.000 0.401 167 D N 2.937 123.392 120.400 0.092 0.000 2.343 167 D HA -0.038 4.602 4.640 -0.000 0.000 0.255 167 D C 0.126 176.494 176.300 0.112 0.000 1.187 167 D CA -0.200 53.891 54.000 0.152 0.000 0.875 167 D CB 0.963 41.936 40.800 0.289 0.000 1.136 167 D HN 0.483 nan 8.370 nan 0.000 0.469 168 D N 3.701 124.156 120.400 0.092 0.000 2.349 168 D HA -0.069 4.571 4.640 -0.000 0.000 0.224 168 D C 1.206 177.548 176.300 0.071 0.000 1.029 168 D CA -0.105 53.931 54.000 0.060 0.000 0.879 168 D CB -0.436 40.384 40.800 0.034 0.000 0.906 168 D HN 0.539 nan 8.370 nan 0.000 0.528 169 L N -0.863 120.439 121.223 0.133 0.000 3.865 169 L HA -0.208 4.132 4.340 -0.000 0.000 0.408 169 L C 1.211 178.098 176.870 0.028 0.000 1.209 169 L CA 0.168 55.049 54.840 0.068 0.000 0.940 169 L CB -1.973 40.091 42.059 0.008 0.000 1.971 169 L HN 0.445 nan 8.230 nan 0.000 0.899 170 G N -0.430 108.432 108.800 0.104 0.000 2.143 170 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.248 170 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.248 170 G C 0.696 175.603 174.900 0.011 0.000 0.991 170 G CA 0.543 45.671 45.100 0.046 0.000 0.689 170 G HN 0.549 nan 8.290 nan 0.000 0.522 171 R N 0.017 120.525 120.500 0.014 0.000 2.397 171 R HA 0.339 4.679 4.340 -0.000 0.000 0.241 171 R C 1.622 177.924 176.300 0.002 0.000 0.914 171 R CA 0.285 56.386 56.100 0.003 0.000 1.071 171 R CB 0.641 30.942 30.300 0.000 0.000 1.116 171 R HN 0.371 nan 8.270 nan 0.000 0.524 172 G N -0.881 107.922 108.800 0.005 0.000 2.562 172 G HA2 0.283 4.243 3.960 -0.000 0.000 0.275 172 G HA3 0.283 4.243 3.960 -0.000 0.000 0.275 172 G C 0.609 175.506 174.900 -0.004 0.000 1.196 172 G CA -0.412 44.688 45.100 0.001 0.000 0.908 172 G HN 0.200 nan 8.290 nan 0.000 0.524 173 G N -0.413 108.384 108.800 -0.005 0.000 3.233 173 G HA2 0.225 4.184 3.960 -0.000 0.000 0.227 173 G HA3 0.225 4.184 3.960 -0.000 0.000 0.227 173 G C 0.440 175.335 174.900 -0.009 0.000 1.175 173 G CA -0.075 45.021 45.100 -0.006 0.000 0.781 173 G HN 0.746 nan 8.290 nan 0.000 0.542 174 N N -1.911 116.782 118.700 -0.012 0.000 2.653 174 N HA 0.237 4.977 4.740 -0.000 0.000 0.294 174 N C 0.734 176.231 175.510 -0.021 0.000 1.305 174 N CA -1.018 52.023 53.050 -0.015 0.000 0.827 174 N CB 0.736 39.214 38.487 -0.015 0.000 1.415 174 N HN -0.250 nan 8.380 nan 0.000 0.546 175 Q N -0.098 119.688 119.800 -0.024 0.000 2.079 175 Q HA 0.026 4.366 4.340 -0.000 0.000 0.200 175 Q C 1.768 177.740 176.000 -0.047 0.000 0.974 175 Q CA 2.017 57.801 55.803 -0.031 0.000 0.840 175 Q CB -0.876 27.846 28.738 -0.027 0.000 0.898 175 Q HN 0.808 nan 8.270 nan 0.000 0.430 176 A N 0.244 123.032 122.820 -0.053 0.000 1.986 176 A HA -0.231 4.088 4.320 -0.000 0.000 0.220 176 A C 2.345 179.864 177.584 -0.108 0.000 1.171 176 A CA 2.091 54.078 52.037 -0.083 0.000 0.640 176 A CB -0.772 18.189 19.000 -0.066 0.000 0.811 176 A HN 0.408 nan 8.150 nan 0.000 0.451 177 S N -0.325 115.336 115.700 -0.064 0.000 2.370 177 S HA -0.136 4.334 4.470 -0.000 0.000 0.226 177 S C 1.635 176.222 174.600 -0.021 0.000 1.033 177 S CA 1.928 60.103 58.200 -0.041 0.000 1.011 177 S CB -0.632 62.561 63.200 -0.011 0.000 0.852 177 S HN 1.046 nan 8.310 nan 0.000 0.457 178 V N -1.233 118.665 119.914 -0.026 0.000 3.577 178 V HA 0.431 4.551 4.120 -0.000 0.000 0.294 178 V C 1.102 177.184 176.094 -0.020 0.000 1.317 178 V CA 0.497 62.796 62.300 -0.002 0.000 1.169 178 V CB -0.629 31.183 31.823 -0.017 0.000 1.011 178 V HN 0.366 nan 8.190 nan 0.000 0.426 179 E N 1.932 122.064 120.200 -0.114 0.000 2.357 179 E HA 0.138 4.488 4.350 -0.000 0.000 0.202 179 E C 1.120 177.383 176.600 -0.562 0.000 0.855 179 E CA 0.940 57.225 56.400 -0.190 0.000 1.048 179 E CB 0.243 29.835 29.700 -0.179 0.000 1.037 179 E HN 0.796 nan 8.360 nan 0.000 0.499 180 N N -1.514 116.768 118.700 -0.697 0.000 2.081 180 N HA 0.151 4.891 4.740 -0.000 0.000 0.230 180 N C 0.742 175.758 175.510 -0.824 0.000 1.351 180 N CA 0.347 52.763 53.050 -1.057 0.000 0.840 180 N CB 1.147 39.264 38.487 -0.617 0.000 1.189 180 N HN 0.141 nan 8.380 nan 0.000 0.503 181 G N 1.256 109.696 108.800 -0.600 0.000 2.153 181 G HA2 -0.383 3.576 3.960 -0.000 0.000 0.252 181 G HA3 -0.383 3.576 3.960 -0.000 0.000 0.252 181 G C 0.155 175.004 174.900 -0.086 0.000 0.994 181 G CA 0.156 45.152 45.100 -0.173 0.000 0.698 181 G HN 0.456 nan 8.290 nan 0.000 0.521 182 N N -2.169 116.459 118.700 -0.120 0.000 2.725 182 N HA -0.262 4.478 4.740 -0.000 0.000 0.249 182 N C 1.432 176.923 175.510 -0.032 0.000 1.103 182 N CA 1.501 54.518 53.050 -0.054 0.000 0.707 182 N CB -1.318 37.156 38.487 -0.022 0.000 1.043 182 N HN 1.554 nan 8.380 nan 0.000 0.553 183 A N -0.194 122.580 122.820 -0.078 0.000 2.206 183 A HA 0.414 4.734 4.320 -0.000 0.000 0.211 183 A C 1.558 179.152 177.584 0.016 0.000 1.158 183 A CA 1.748 53.734 52.037 -0.086 0.000 0.761 183 A CB -0.176 18.661 19.000 -0.272 0.000 0.801 183 A HN 1.239 nan 8.150 nan 0.000 0.473 184 G N -0.763 108.078 108.800 0.069 0.000 2.584 184 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.229 184 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.229 184 G C -0.176 174.891 174.900 0.278 0.000 1.320 184 G CA -0.209 44.979 45.100 0.147 0.000 0.891 184 G HN 0.691 nan 8.290 nan 0.000 0.573 185 R N 0.124 120.745 120.500 0.201 0.000 2.694 185 R HA 0.387 4.727 4.340 -0.000 0.000 0.268 185 R C 0.628 177.012 176.300 0.140 0.000 1.061 185 R CA -0.146 56.049 56.100 0.157 0.000 1.133 185 R CB 0.361 30.712 30.300 0.085 0.000 1.020 185 R HN 0.487 nan 8.270 nan 0.000 0.475 186 R N 2.653 123.159 120.500 0.009 0.000 2.220 186 R HA 0.079 4.419 4.340 -0.000 0.000 0.340 186 R C 0.792 177.014 176.300 -0.130 0.000 1.076 186 R CA -0.122 55.856 56.100 -0.203 0.000 0.920 186 R CB 0.432 30.608 30.300 -0.207 0.000 1.062 186 R HN 0.534 nan 8.270 nan 0.000 0.469 187 L N 1.572 122.717 121.223 -0.129 0.000 2.168 187 L HA 0.218 4.558 4.340 -0.000 0.000 0.203 187 L C 0.745 177.545 176.870 -0.117 0.000 1.078 187 L CA 0.587 55.373 54.840 -0.090 0.000 0.780 187 L CB 0.180 42.200 42.059 -0.066 0.000 0.939 187 L HN 0.622 nan 8.230 nan 0.000 0.451 188 A N -1.360 121.378 122.820 -0.136 0.000 2.604 188 A HA 0.624 4.944 4.320 -0.000 0.000 0.295 188 A C -1.159 176.358 177.584 -0.111 0.000 1.067 188 A CA -0.502 51.463 52.037 -0.120 0.000 0.683 188 A CB 1.216 20.135 19.000 -0.135 0.000 1.281 188 A HN 0.273 nan 8.150 nan 0.000 0.407 189 c N -1.110 117.441 118.600 -0.081 0.000 3.284 189 c HA 0.952 5.521 4.570 -0.000 0.000 0.348 189 c C -0.496 173.578 174.090 -0.027 0.000 1.448 189 c CA -0.568 55.727 56.329 -0.057 0.000 1.223 189 c CB 0.679 43.142 42.510 -0.077 0.000 1.588 189 c HN 2.356 nan 8.230 nan 0.000 0.451 190 c N -0.618 117.984 118.600 0.002 0.000 3.292 190 c HA 0.771 5.341 4.570 -0.000 0.000 0.338 190 c C -0.919 173.198 174.090 0.044 0.000 1.323 190 c CA -0.596 55.743 56.329 0.018 0.000 1.232 190 c CB 0.316 42.837 42.510 0.018 0.000 1.517 190 c HN 1.152 nan 8.230 nan 0.000 0.470 191 V N 1.894 121.833 119.914 0.042 0.000 2.465 191 V HA 0.414 4.533 4.120 -0.000 0.000 0.279 191 V C 0.329 176.466 176.094 0.071 0.000 1.045 191 V CA -0.260 62.071 62.300 0.052 0.000 0.938 191 V CB 1.446 33.291 31.823 0.037 0.000 0.986 191 V HN 0.781 nan 8.190 nan 0.000 0.467 192 V N 4.897 124.864 119.914 0.088 0.000 2.446 192 V HA 0.435 4.555 4.120 -0.000 0.000 0.276 192 V C 0.961 177.106 176.094 0.085 0.000 1.030 192 V CA 0.307 62.683 62.300 0.127 0.000 1.033 192 V CB 0.616 32.510 31.823 0.118 0.000 0.993 192 V HN 1.006 nan 8.190 nan 0.000 0.477 193 G N 3.680 112.537 108.800 0.096 0.000 2.420 193 G HA2 0.557 4.516 3.960 -0.000 0.000 0.331 193 G HA3 0.557 4.516 3.960 -0.000 0.000 0.331 193 G C -0.632 174.318 174.900 0.083 0.000 1.168 193 G CA -0.680 44.463 45.100 0.071 0.000 0.936 193 G HN 0.518 nan 8.290 nan 0.000 0.479 194 V N 0.594 120.545 119.914 0.062 0.000 2.599 194 V HA 0.300 4.420 4.120 -0.000 0.000 0.300 194 V C 0.946 177.081 176.094 0.069 0.000 1.034 194 V CA -0.201 62.138 62.300 0.065 0.000 1.115 194 V CB -0.375 31.475 31.823 0.045 0.000 0.934 194 V HN 1.032 nan 8.190 nan 0.000 0.485 195 C N 3.236 122.591 119.300 0.092 0.000 3.213 195 C HA 0.982 5.442 4.460 -0.000 0.000 0.319 195 C C 0.576 175.599 174.990 0.055 0.000 1.386 195 C CA -0.263 58.797 59.018 0.070 0.000 1.494 195 C CB 1.115 28.898 27.740 0.073 0.000 1.905 195 C HN 0.998 nan 8.230 nan 0.000 0.456 196 G N 0.135 108.930 108.800 -0.008 0.000 2.557 196 G HA2 0.590 4.550 3.960 -0.000 0.000 0.292 196 G HA3 0.590 4.550 3.960 -0.000 0.000 0.292 196 G C -1.517 173.209 174.900 -0.291 0.000 1.237 196 G CA -0.730 44.323 45.100 -0.079 0.000 0.978 196 G HN 0.703 nan 8.290 nan 0.000 0.498 197 P HA 0.013 nan 4.420 nan 0.000 0.233 197 P C 1.658 178.788 177.300 -0.284 0.000 1.167 197 P CA 1.056 63.686 63.100 -0.783 0.000 0.770 197 P CB 0.129 31.582 31.700 -0.411 0.000 0.837 198 G N 0.573 109.289 108.800 -0.141 0.000 2.408 198 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.217 198 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.217 198 G C 1.576 176.468 174.900 -0.014 0.000 1.150 198 G CA 0.258 45.327 45.100 -0.051 0.000 0.776 198 G HN 0.208 nan 8.290 nan 0.000 0.542 199 L N -0.785 120.437 121.223 -0.003 0.000 1.989 199 L HA -0.123 4.217 4.340 -0.000 0.000 0.211 199 L C 2.710 179.594 176.870 0.024 0.000 1.071 199 L CA 1.490 56.337 54.840 0.012 0.000 0.749 199 L CB -0.397 41.684 42.059 0.036 0.000 0.890 199 L HN 0.424 nan 8.230 nan 0.000 0.431 200 W N 1.271 122.527 121.300 -0.074 0.000 2.355 200 W HA -0.227 4.433 4.660 -0.000 0.000 0.309 200 W C 2.492 178.989 176.519 -0.037 0.000 1.206 200 W CA 2.072 59.399 57.345 -0.031 0.000 1.284 200 W CB -0.202 29.326 29.460 0.112 0.000 1.145 200 W HN 0.325 nan 8.180 nan 0.000 0.502 201 E N 0.954 121.285 120.200 0.218 0.000 2.058 201 E HA -0.249 4.101 4.350 -0.000 0.000 0.194 201 E C 2.132 178.728 176.600 -0.008 0.000 0.997 201 E CA 1.523 57.995 56.400 0.120 0.000 0.801 201 E CB -0.426 29.328 29.700 0.089 0.000 0.746 201 E HN 0.333 nan 8.360 nan 0.000 0.450 202 R N -0.034 120.445 120.500 -0.035 0.000 2.081 202 R HA -0.160 4.180 4.340 -0.000 0.000 0.235 202 R C 2.592 178.823 176.300 -0.115 0.000 1.131 202 R CA 1.679 57.744 56.100 -0.058 0.000 0.960 202 R CB -0.311 29.962 30.300 -0.045 0.000 0.856 202 R HN 0.149 nan 8.270 nan 0.000 0.436 203 Q N 0.773 120.438 119.800 -0.225 0.000 2.119 203 Q HA -0.036 4.304 4.340 -0.000 0.000 0.201 203 Q C 1.875 177.688 176.000 -0.311 0.000 0.972 203 Q CA 1.832 57.409 55.803 -0.376 0.000 0.847 203 Q CB -0.190 28.082 28.738 -0.776 0.000 0.903 203 Q HN 0.323 nan 8.270 nan 0.000 0.433 204 A N 0.317 122.947 122.820 -0.317 0.000 2.019 204 A HA -0.106 4.214 4.320 -0.000 0.000 0.219 204 A C 1.184 178.718 177.584 -0.082 0.000 1.164 204 A CA 0.694 52.609 52.037 -0.203 0.000 0.644 204 A CB -0.369 18.539 19.000 -0.153 0.000 0.805 204 A HN 0.311 nan 8.150 nan 0.000 0.449 205 R N 0.000 120.465 120.500 -0.059 0.000 2.786 205 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 205 R CA 0.000 56.086 56.100 -0.024 0.000 0.921 205 R CB 0.000 30.290 30.300 -0.017 0.000 0.687 205 R HN 0.000 nan 8.270 nan 0.000 0.535