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 1xhn_1_C DATA FIRST_RESID 12 DATA SEQUENCE SLPPREDAAR VARFVTHVSD WGALATISTL EAVRGRPFAD VLSLSDGPPG DATA SEQUENCE AGSGVPYFYL SPLQLSVSNL QENPYATLTX TLAQTNFcKK HGFDPQSPLc DATA SEQUENCE VHIXLSGTVT KVNETEXDIA KHSLFIRHPE XKTWPSSHNW FFAKLNITNI DATA SEQUENCE WVLDYFGGPK IVTPEEYYNV T 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.283 174.600 -0.528 0.000 1.055 12 S CA 0.000 58.174 58.200 -0.043 0.000 1.107 12 S CB 0.000 63.223 63.200 0.038 0.000 0.593 13 L N 2.403 123.267 121.223 -0.598 0.000 2.584 13 L HA 0.401 4.741 4.340 0.000 0.000 0.272 13 L C -2.100 174.467 176.870 -0.505 0.000 1.195 13 L CA -0.288 54.048 54.840 -0.840 0.000 0.920 13 L CB -0.518 41.234 42.059 -0.511 0.000 1.173 13 L HN 0.635 nan 8.230 nan 0.000 0.489 14 P HA 0.189 nan 4.420 nan 0.000 0.271 14 P C -2.602 174.585 177.300 -0.187 0.000 1.244 14 P CA -1.062 61.879 63.100 -0.265 0.000 0.793 14 P CB -0.346 31.231 31.700 -0.204 0.000 0.984 15 P HA 0.094 nan 4.420 nan 0.000 0.262 15 P C 0.686 177.913 177.300 -0.121 0.000 1.199 15 P CA 0.283 63.314 63.100 -0.115 0.000 0.763 15 P CB 0.271 31.914 31.700 -0.095 0.000 0.790 16 R N 3.093 123.513 120.500 -0.132 0.000 2.185 16 R HA -0.231 4.109 4.340 0.000 0.000 0.247 16 R C 1.927 178.148 176.300 -0.132 0.000 1.159 16 R CA 1.762 57.781 56.100 -0.134 0.000 0.988 16 R CB -0.297 29.909 30.300 -0.157 0.000 0.871 16 R HN 0.659 nan 8.270 nan 0.000 0.458 17 E N 0.591 120.705 120.200 -0.142 0.000 2.204 17 E HA -0.164 4.187 4.350 0.000 0.000 0.194 17 E C 0.213 176.765 176.600 -0.080 0.000 0.989 17 E CA 0.824 57.156 56.400 -0.114 0.000 0.824 17 E CB -0.083 29.549 29.700 -0.113 0.000 0.756 17 E HN 0.071 nan 8.360 nan 0.000 0.477 18 D N 0.725 121.079 120.400 -0.078 0.000 2.522 18 D HA 0.237 4.877 4.640 0.000 0.000 0.218 18 D C 0.722 176.991 176.300 -0.052 0.000 1.149 18 D CA 0.118 54.082 54.000 -0.061 0.000 0.981 18 D CB 0.887 41.650 40.800 -0.062 0.000 1.041 18 D HN 0.192 nan 8.370 nan 0.000 0.518 19 A N 3.129 125.923 122.820 -0.044 0.000 1.933 19 A HA -0.073 4.247 4.320 0.000 0.000 0.218 19 A C 2.168 179.746 177.584 -0.009 0.000 1.175 19 A CA 1.692 53.710 52.037 -0.031 0.000 0.628 19 A CB -0.402 18.579 19.000 -0.031 0.000 0.814 19 A HN 0.552 nan 8.150 nan 0.000 0.444 20 A N -0.419 122.396 122.820 -0.010 0.000 1.902 20 A HA -0.164 4.156 4.320 0.000 0.000 0.217 20 A C 2.257 179.832 177.584 -0.016 0.000 1.181 20 A CA 1.718 53.760 52.037 0.009 0.000 0.623 20 A CB -0.473 18.521 19.000 -0.011 0.000 0.818 20 A HN 0.541 nan 8.150 nan 0.000 0.443 21 R N -0.547 119.933 120.500 -0.033 0.000 2.092 21 R HA -0.069 4.271 4.340 0.000 0.000 0.231 21 R C 1.959 178.263 176.300 0.008 0.000 1.119 21 R CA 1.513 57.592 56.100 -0.036 0.000 0.970 21 R CB -0.341 29.930 30.300 -0.047 0.000 0.864 21 R HN 0.316 nan 8.270 nan 0.000 0.440 22 V N 0.954 120.867 119.914 -0.001 0.000 2.295 22 V HA -0.251 3.869 4.120 0.000 0.000 0.246 22 V C 2.453 178.609 176.094 0.103 0.000 1.049 22 V CA 1.978 64.293 62.300 0.025 0.000 1.024 22 V CB -0.714 31.092 31.823 -0.028 0.000 0.648 22 V HN 0.536 nan 8.190 nan 0.000 0.447 23 A N -0.334 122.540 122.820 0.090 0.000 1.908 23 A HA -0.230 4.090 4.320 0.000 0.000 0.218 23 A C 2.355 180.053 177.584 0.189 0.000 1.181 23 A CA 1.669 53.801 52.037 0.159 0.000 0.627 23 A CB -0.484 18.653 19.000 0.228 0.000 0.818 23 A HN 0.395 nan 8.150 nan 0.000 0.445 24 R N -1.777 118.753 120.500 0.050 0.000 2.092 24 R HA -0.064 4.276 4.340 0.000 0.000 0.231 24 R C 1.932 178.253 176.300 0.035 0.000 1.119 24 R CA 1.265 57.295 56.100 -0.116 0.000 0.970 24 R CB -1.018 29.104 30.300 -0.296 0.000 0.864 24 R HN 0.661 nan 8.270 nan 0.000 0.440 25 F N 1.201 121.129 119.950 -0.038 0.000 2.069 25 F HA -0.262 4.266 4.527 0.000 0.000 0.298 25 F C 2.223 178.030 175.800 0.012 0.000 1.113 25 F CA 1.493 59.489 58.000 -0.006 0.000 1.214 25 F CB -0.219 38.754 39.000 -0.046 0.000 0.978 25 F HN -0.276 nan 8.300 nan 0.000 0.474 26 V N -0.213 119.729 119.914 0.047 0.000 2.295 26 V HA -0.336 3.784 4.120 0.000 0.000 0.246 26 V C 2.320 178.362 176.094 -0.087 0.000 1.049 26 V CA 2.409 64.676 62.300 -0.055 0.000 1.024 26 V CB -1.264 30.582 31.823 0.039 0.000 0.648 26 V HN 0.437 nan 8.190 nan 0.000 0.447 27 T N -1.060 113.503 114.554 0.016 0.000 2.665 27 T HA -0.303 4.047 4.350 0.000 0.000 0.268 27 T C 1.917 176.616 174.700 -0.001 0.000 1.035 27 T CA 2.350 64.475 62.100 0.042 0.000 1.151 27 T CB -0.405 68.558 68.868 0.158 0.000 0.862 27 T HN 0.659 nan 8.240 nan 0.000 0.438 28 H N 0.976 119.965 119.070 -0.136 0.000 2.353 28 H HA -0.018 4.538 4.556 0.000 0.000 0.300 28 H C 2.065 177.266 175.328 -0.213 0.000 1.090 28 H CA 1.661 57.613 56.048 -0.159 0.000 1.327 28 H CB -0.405 29.256 29.762 -0.167 0.000 1.383 28 H HN 0.273 nan 8.280 nan 0.000 0.508 29 V N -1.867 117.778 119.914 -0.449 0.000 3.380 29 V HA 0.148 4.268 4.120 0.000 0.000 0.268 29 V C 0.751 176.674 176.094 -0.286 0.000 1.168 29 V CA 0.437 62.462 62.300 -0.458 0.000 1.156 29 V CB -0.344 31.145 31.823 -0.557 0.000 0.785 29 V HN 0.182 nan 8.190 nan 0.000 0.487 30 S N 2.005 117.569 115.700 -0.227 0.000 2.499 30 S HA 0.302 4.773 4.470 0.000 0.000 0.275 30 S C 0.427 174.988 174.600 -0.066 0.000 1.257 30 S CA -0.203 57.889 58.200 -0.179 0.000 1.050 30 S CB 1.117 64.209 63.200 -0.180 0.000 0.937 30 S HN 0.555 nan 8.310 nan 0.000 0.490 31 D N 1.692 122.107 120.400 0.025 0.000 2.360 31 D HA 0.119 4.759 4.640 0.000 0.000 0.210 31 D C 0.355 176.957 176.300 0.503 0.000 1.047 31 D CA 0.369 54.527 54.000 0.263 0.000 0.854 31 D CB 0.398 41.331 40.800 0.222 0.000 0.936 31 D HN 0.705 nan 8.370 nan 0.000 0.514 32 W N -0.115 121.291 121.300 0.177 0.000 2.959 32 W HA 0.610 5.270 4.660 0.001 0.000 0.358 32 W C -0.736 175.877 176.519 0.156 0.000 1.228 32 W CA -1.148 56.306 57.345 0.182 0.000 1.183 32 W CB 0.607 30.168 29.460 0.168 0.000 1.467 32 W HN -0.145 nan 8.180 nan 0.000 0.578 33 G N -0.424 108.613 108.800 0.395 0.000 2.600 33 G HA2 0.688 4.648 3.960 0.000 0.000 0.293 33 G HA3 0.688 4.648 3.960 0.000 0.000 0.293 33 G C -2.123 172.985 174.900 0.347 0.000 1.408 33 G CA -0.326 44.858 45.100 0.138 0.000 0.782 33 G HN 0.898 nan 8.290 nan 0.000 0.482 34 A N -0.471 122.473 122.820 0.207 0.000 2.292 34 A HA 0.757 5.078 4.320 0.000 0.000 0.319 34 A C -0.957 176.699 177.584 0.120 0.000 1.206 34 A CA -0.460 51.693 52.037 0.192 0.000 0.835 34 A CB 1.356 20.448 19.000 0.153 0.000 1.164 34 A HN 1.166 nan 8.150 nan 0.000 0.505 35 L N 2.604 123.882 121.223 0.090 0.000 2.313 35 L HA 0.713 5.053 4.340 0.000 0.000 0.283 35 L C 0.256 177.158 176.870 0.053 0.000 1.013 35 L CA 0.012 54.887 54.840 0.058 0.000 0.816 35 L CB 1.517 43.571 42.059 -0.008 0.000 1.236 35 L HN 0.780 nan 8.230 nan 0.000 0.419 36 A N 3.306 126.161 122.820 0.058 0.000 2.289 36 A HA 0.737 5.057 4.320 0.000 0.000 0.298 36 A C -0.014 177.629 177.584 0.098 0.000 1.208 36 A CA 0.127 52.203 52.037 0.065 0.000 0.845 36 A CB 0.236 19.259 19.000 0.038 0.000 1.125 36 A HN 0.767 nan 8.150 nan 0.000 0.517 37 T N -0.419 114.220 114.554 0.141 0.000 2.831 37 T HA 0.692 5.042 4.350 0.000 0.000 0.287 37 T C -0.299 174.488 174.700 0.145 0.000 1.070 37 T CA -0.640 61.544 62.100 0.139 0.000 1.010 37 T CB 0.734 69.682 68.868 0.133 0.000 1.264 37 T HN 0.373 nan 8.240 nan 0.000 0.532 38 I N 2.117 122.751 120.570 0.106 0.000 2.325 38 I HA 0.304 4.474 4.170 0.000 0.000 0.291 38 I C 0.840 176.977 176.117 0.034 0.000 1.019 38 I CA -0.420 60.928 61.300 0.080 0.000 1.302 38 I CB 1.458 39.498 38.000 0.067 0.000 1.401 38 I HN 0.714 nan 8.210 nan 0.000 0.485 39 S N 3.608 119.321 115.700 0.021 0.000 2.549 39 S HA 0.075 4.545 4.470 0.000 0.000 0.283 39 S C 1.065 175.603 174.600 -0.103 0.000 1.320 39 S CA -0.267 57.865 58.200 -0.113 0.000 1.058 39 S CB 0.431 63.566 63.200 -0.108 0.000 0.882 39 S HN 0.775 nan 8.310 nan 0.000 0.498 40 T N 3.236 117.699 114.554 -0.152 0.000 3.134 40 T HA 0.334 4.684 4.350 0.000 0.000 0.260 40 T C 0.364 174.992 174.700 -0.121 0.000 1.027 40 T CA -0.350 61.686 62.100 -0.107 0.000 0.913 40 T CB -0.463 68.352 68.868 -0.089 0.000 1.046 40 T HN 0.466 nan 8.240 nan 0.000 0.553 41 L N 1.895 123.019 121.223 -0.164 0.000 2.416 41 L HA 0.293 4.633 4.340 0.000 0.000 0.272 41 L C 1.902 178.726 176.870 -0.076 0.000 1.161 41 L CA -0.485 54.276 54.840 -0.131 0.000 0.845 41 L CB 0.610 42.573 42.059 -0.161 0.000 1.119 41 L HN 0.128 nan 8.230 nan 0.000 0.464 42 E N 2.436 122.601 120.200 -0.058 0.000 2.049 42 E HA -0.296 4.054 4.350 0.000 0.000 0.198 42 E C 1.990 178.574 176.600 -0.025 0.000 1.007 42 E CA 1.908 58.286 56.400 -0.037 0.000 0.809 42 E CB 0.052 29.733 29.700 -0.032 0.000 0.749 42 E HN 0.874 nan 8.360 nan 0.000 0.450 43 A N 0.692 123.498 122.820 -0.022 0.000 1.958 43 A HA -0.188 4.133 4.320 0.000 0.000 0.221 43 A C 2.033 179.618 177.584 0.001 0.000 1.178 43 A CA 2.110 54.142 52.037 -0.008 0.000 0.642 43 A CB -0.315 18.684 19.000 -0.002 0.000 0.816 43 A HN 0.218 nan 8.150 nan 0.000 0.453 44 V N -3.394 116.519 119.914 -0.002 0.000 2.854 44 V HA 0.392 4.512 4.120 0.000 0.000 0.366 44 V C 0.270 176.365 176.094 0.002 0.000 1.322 44 V CA -0.499 61.810 62.300 0.015 0.000 1.243 44 V CB -0.730 31.128 31.823 0.058 0.000 1.337 44 V HN 0.434 nan 8.190 nan 0.000 0.585 45 R N 1.252 121.745 120.500 -0.013 0.000 2.538 45 R HA 0.414 4.754 4.340 0.000 0.000 0.282 45 R C 1.483 177.783 176.300 -0.000 0.000 1.009 45 R CA 1.493 57.583 56.100 -0.018 0.000 1.063 45 R CB 0.304 30.592 30.300 -0.020 0.000 0.945 45 R HN 1.027 nan 8.270 nan 0.000 0.414 46 G N 3.181 111.983 108.800 0.003 0.000 2.234 46 G HA2 -0.324 3.636 3.960 0.000 0.000 0.260 46 G HA3 -0.324 3.636 3.960 0.000 0.000 0.260 46 G C 0.112 175.031 174.900 0.030 0.000 0.987 46 G CA 0.326 45.435 45.100 0.017 0.000 0.625 46 G HN 0.570 nan 8.290 nan 0.000 0.532 47 R N 1.827 122.350 120.500 0.039 0.000 2.539 47 R HA 0.489 4.829 4.340 0.000 0.000 0.275 47 R C -2.007 174.349 176.300 0.095 0.000 1.077 47 R CA -1.284 54.852 56.100 0.060 0.000 1.097 47 R CB 0.543 30.886 30.300 0.071 0.000 1.018 47 R HN 0.172 nan 8.270 nan 0.000 0.483 48 P HA -0.005 nan 4.420 nan 0.000 0.271 48 P C -1.153 176.249 177.300 0.171 0.000 1.216 48 P CA 0.274 63.435 63.100 0.101 0.000 0.771 48 P CB 0.503 32.232 31.700 0.047 0.000 0.864 49 F N 2.557 122.510 119.950 0.005 0.000 2.551 49 F HA 0.646 5.173 4.527 0.000 0.000 0.316 49 F C -0.897 174.908 175.800 0.009 0.000 1.089 49 F CA -0.704 57.299 58.000 0.005 0.000 0.915 49 F CB 1.981 40.983 39.000 0.003 0.000 1.186 49 F HN 0.427 nan 8.300 nan 0.000 0.456 50 A N 3.572 126.073 122.820 -0.531 0.000 2.374 50 A HA 0.724 5.044 4.320 0.000 0.000 0.317 50 A C -1.699 175.630 177.584 -0.425 0.000 1.094 50 A CA -0.367 51.474 52.037 -0.326 0.000 0.765 50 A CB 1.497 20.378 19.000 -0.199 0.000 1.268 50 A HN 0.707 nan 8.150 nan 0.000 0.438 51 D N -0.240 120.083 120.400 -0.129 0.000 2.622 51 D HA 0.486 5.127 4.640 0.000 0.000 0.255 51 D C -1.696 174.631 176.300 0.045 0.000 1.246 51 D CA -0.141 53.833 54.000 -0.044 0.000 0.795 51 D CB 2.161 43.012 40.800 0.085 0.000 1.369 51 D HN 0.325 nan 8.370 nan 0.000 0.425 52 V N 2.329 122.278 119.914 0.058 0.000 2.398 52 V HA 0.546 4.666 4.120 0.000 0.000 0.286 52 V C -0.172 176.009 176.094 0.144 0.000 1.026 52 V CA -0.531 61.847 62.300 0.130 0.000 0.868 52 V CB 1.273 33.099 31.823 0.005 0.000 0.982 52 V HN 0.411 nan 8.190 nan 0.000 0.443 53 L N 3.226 124.597 121.223 0.247 0.000 2.386 53 L HA 0.525 4.866 4.340 0.000 0.000 0.271 53 L C 0.256 177.356 176.870 0.385 0.000 0.993 53 L CA -0.389 54.608 54.840 0.263 0.000 0.819 53 L CB 2.393 44.554 42.059 0.170 0.000 1.294 53 L HN 0.543 nan 8.230 nan 0.000 0.414 54 S N 2.877 118.766 115.700 0.315 0.000 2.576 54 S HA 0.601 5.071 4.470 0.000 0.000 0.276 54 S C -0.394 174.352 174.600 0.243 0.000 1.339 54 S CA -0.387 57.931 58.200 0.198 0.000 1.039 54 S CB 0.756 63.832 63.200 -0.207 0.000 0.902 54 S HN 0.396 nan 8.310 nan 0.000 0.516 55 L N -0.044 121.295 121.223 0.193 0.000 2.479 55 L HA 0.978 5.318 4.340 0.000 0.000 0.255 55 L C -0.665 176.318 176.870 0.188 0.000 1.026 55 L CA -0.604 54.328 54.840 0.154 0.000 0.842 55 L CB 1.937 44.082 42.059 0.142 0.000 1.444 55 L HN 0.491 nan 8.230 nan 0.000 0.409 56 S N -0.519 115.255 115.700 0.123 0.000 2.535 56 S HA 0.492 4.962 4.470 0.000 0.000 0.272 56 S C -1.034 173.663 174.600 0.162 0.000 1.149 56 S CA -0.000 58.294 58.200 0.157 0.000 0.888 56 S CB 1.469 64.791 63.200 0.203 0.000 1.110 56 S HN 1.034 nan 8.310 nan 0.000 0.463 57 D N 2.139 122.628 120.400 0.148 0.000 2.368 57 D HA 0.432 5.072 4.640 0.000 0.000 0.218 57 D C 0.678 177.120 176.300 0.237 0.000 1.112 57 D CA 0.469 54.571 54.000 0.170 0.000 0.834 57 D CB 0.229 41.102 40.800 0.122 0.000 0.953 57 D HN 1.031 nan 8.370 nan 0.000 0.505 58 G N 0.395 109.327 108.800 0.219 0.000 2.369 58 G HA2 0.146 4.106 3.960 0.000 0.000 0.307 58 G HA3 0.146 4.106 3.960 0.000 0.000 0.307 58 G C -3.228 171.758 174.900 0.143 0.000 1.327 58 G CA -0.919 44.282 45.100 0.167 0.000 0.963 58 G HN -0.003 nan 8.290 nan 0.000 0.590 59 P HA 0.319 nan 4.420 nan 0.000 0.274 59 P C -1.900 175.493 177.300 0.155 0.000 1.246 59 P CA -1.047 62.084 63.100 0.053 0.000 0.795 59 P CB 0.450 32.169 31.700 0.031 0.000 1.006 60 P HA -0.229 nan 4.420 nan 0.000 0.222 60 P C 1.424 178.859 177.300 0.225 0.000 1.157 60 P CA 2.619 65.805 63.100 0.143 0.000 0.905 60 P CB -0.601 31.132 31.700 0.056 0.000 0.792 61 G N -2.384 106.481 108.800 0.108 0.000 3.042 61 G HA2 0.302 4.262 3.960 0.000 0.000 0.212 61 G HA3 0.302 4.262 3.960 0.000 0.000 0.212 61 G C 0.462 175.346 174.900 -0.026 0.000 1.166 61 G CA 0.590 45.717 45.100 0.045 0.000 0.767 61 G HN 0.463 nan 8.290 nan 0.000 0.546 62 A N 0.391 123.191 122.820 -0.034 0.000 3.409 62 A HA 0.643 4.963 4.320 0.000 0.000 0.282 62 A C 0.453 177.975 177.584 -0.103 0.000 1.064 62 A CA 0.018 52.011 52.037 -0.073 0.000 0.889 62 A CB 0.135 19.134 19.000 -0.001 0.000 1.251 62 A HN 0.463 nan 8.150 nan 0.000 0.538 63 G N 0.513 109.078 108.800 -0.392 0.000 2.351 63 G HA2 0.401 4.361 3.960 0.000 0.000 0.287 63 G HA3 0.401 4.361 3.960 0.000 0.000 0.287 63 G C 0.941 175.764 174.900 -0.129 0.000 1.159 63 G CA 0.496 45.419 45.100 -0.294 0.000 0.929 63 G HN 1.042 nan 8.290 nan 0.000 0.435 64 S N 1.626 117.332 115.700 0.010 0.000 2.527 64 S HA 0.241 4.712 4.470 0.000 0.000 0.222 64 S C 2.035 176.690 174.600 0.093 0.000 0.985 64 S CA 0.887 59.111 58.200 0.041 0.000 0.921 64 S CB 0.028 63.279 63.200 0.084 0.000 0.772 64 S HN 2.025 nan 8.310 nan 0.000 0.529 65 G N 0.422 109.252 108.800 0.050 0.000 2.234 65 G HA2 -0.263 3.697 3.960 0.000 0.000 0.260 65 G HA3 -0.263 3.697 3.960 0.000 0.000 0.260 65 G C 0.105 175.195 174.900 0.317 0.000 0.987 65 G CA 0.096 45.240 45.100 0.075 0.000 0.625 65 G HN 0.787 nan 8.290 nan 0.000 0.532 66 V N 2.979 123.006 119.914 0.187 0.000 2.415 66 V HA 0.381 4.502 4.120 0.000 0.000 0.267 66 V C -1.732 174.139 176.094 -0.371 0.000 1.042 66 V CA -0.989 61.264 62.300 -0.079 0.000 1.000 66 V CB 1.136 32.722 31.823 -0.395 0.000 1.015 66 V HN 0.166 nan 8.190 nan 0.000 0.478 67 P HA 0.290 nan 4.420 nan 0.000 0.280 67 P C -0.994 175.845 177.300 -0.767 0.000 1.300 67 P CA -0.046 62.800 63.100 -0.423 0.000 0.785 67 P CB 0.024 31.564 31.700 -0.266 0.000 0.874 68 Y N 2.971 123.023 120.300 -0.413 0.000 2.352 68 Y HA 0.540 5.090 4.550 0.000 0.000 0.326 68 Y C 0.445 176.038 175.900 -0.512 0.000 1.166 68 Y CA -0.315 57.585 58.100 -0.333 0.000 1.182 68 Y CB 0.899 39.329 38.460 -0.050 0.000 1.216 68 Y HN 0.250 nan 8.280 nan 0.000 0.474 69 F N 0.665 120.865 119.950 0.416 0.000 2.603 69 F HA 0.381 4.908 4.527 0.000 0.000 0.317 69 F C -1.160 174.864 175.800 0.372 0.000 1.066 69 F CA -1.529 56.659 58.000 0.315 0.000 0.941 69 F CB 1.200 40.342 39.000 0.238 0.000 1.291 69 F HN 0.256 nan 8.300 nan 0.000 0.472 70 Y N 3.293 123.785 120.300 0.319 0.000 2.338 70 Y HA 0.741 5.291 4.550 0.000 0.000 0.328 70 Y C -1.428 174.618 175.900 0.243 0.000 0.965 70 Y CA -1.381 56.788 58.100 0.115 0.000 1.208 70 Y CB 0.712 39.172 38.460 0.001 0.000 1.132 70 Y HN 0.444 nan 8.280 nan 0.000 0.469 71 L N 3.614 124.713 121.223 -0.207 0.000 2.309 71 L HA 0.703 5.043 4.340 0.000 0.000 0.261 71 L C -0.418 176.069 176.870 -0.638 0.000 1.021 71 L CA -1.167 53.479 54.840 -0.324 0.000 0.823 71 L CB 2.293 43.989 42.059 -0.606 0.000 1.366 71 L HN 0.486 nan 8.230 nan 0.000 0.423 72 S N -0.065 115.315 115.700 -0.534 0.000 2.536 72 S HA 0.533 5.003 4.470 0.000 0.000 0.298 72 S C -2.273 172.210 174.600 -0.195 0.000 1.083 72 S CA -1.511 56.307 58.200 -0.636 0.000 0.995 72 S CB 1.920 64.376 63.200 -1.241 0.000 1.058 72 S HN 0.343 nan 8.310 nan 0.000 0.488 73 P HA 0.022 nan 4.420 nan 0.000 0.223 73 P C 1.060 178.297 177.300 -0.104 0.000 1.144 73 P CA 0.792 63.900 63.100 0.012 0.000 0.783 73 P CB -0.035 31.656 31.700 -0.014 0.000 0.771 74 L N -1.600 119.497 121.223 -0.210 0.000 2.376 74 L HA -0.059 4.282 4.340 0.000 0.000 0.219 74 L C 1.385 178.159 176.870 -0.160 0.000 1.133 74 L CA 0.653 55.364 54.840 -0.215 0.000 0.816 74 L CB -0.669 41.195 42.059 -0.324 0.000 0.933 74 L HN 0.045 nan 8.230 nan 0.000 0.449 75 Q N 0.461 120.175 119.800 -0.143 0.000 2.313 75 Q HA 0.073 4.413 4.340 0.000 0.000 0.266 75 Q C 1.133 177.096 176.000 -0.063 0.000 0.989 75 Q CA -0.268 55.482 55.803 -0.090 0.000 0.890 75 Q CB 1.383 30.079 28.738 -0.070 0.000 1.200 75 Q HN 0.312 nan 8.270 nan 0.000 0.396 76 L N 1.451 122.643 121.223 -0.052 0.000 2.051 76 L HA -0.323 4.017 4.340 0.000 0.000 0.214 76 L C 2.127 178.951 176.870 -0.077 0.000 1.076 76 L CA 1.282 56.067 54.840 -0.092 0.000 0.758 76 L CB -0.507 41.508 42.059 -0.074 0.000 0.890 76 L HN 0.626 nan 8.230 nan 0.000 0.433 77 S N -0.771 114.942 115.700 0.023 0.000 2.383 77 S HA -0.102 4.368 4.470 0.000 0.000 0.227 77 S C 1.999 176.607 174.600 0.014 0.000 1.026 77 S CA 1.018 59.245 58.200 0.046 0.000 0.981 77 S CB -0.068 63.170 63.200 0.065 0.000 0.818 77 S HN 0.176 nan 8.310 nan 0.000 0.472 78 V N 1.332 121.254 119.914 0.014 0.000 2.453 78 V HA -0.108 4.013 4.120 0.000 0.000 0.247 78 V C 2.559 178.667 176.094 0.023 0.000 1.048 78 V CA 1.762 64.098 62.300 0.059 0.000 1.049 78 V CB -0.770 31.120 31.823 0.113 0.000 0.672 78 V HN 0.594 nan 8.190 nan 0.000 0.457 79 S N 0.922 116.607 115.700 -0.026 0.000 2.383 79 S HA -0.250 4.220 4.470 0.000 0.000 0.229 79 S C 1.894 176.463 174.600 -0.052 0.000 1.030 79 S CA 2.057 60.226 58.200 -0.051 0.000 1.002 79 S CB -0.456 62.693 63.200 -0.086 0.000 0.829 79 S HN 0.657 nan 8.310 nan 0.000 0.467 80 N N 1.678 120.341 118.700 -0.061 0.000 2.084 80 N HA 0.012 4.752 4.740 0.000 0.000 0.190 80 N C 1.772 177.281 175.510 -0.003 0.000 1.030 80 N CA 1.470 54.493 53.050 -0.044 0.000 0.849 80 N CB -0.779 37.682 38.487 -0.043 0.000 1.012 80 N HN 0.424 nan 8.380 nan 0.000 0.423 81 L N 0.957 122.190 121.223 0.017 0.000 2.083 81 L HA -0.129 4.211 4.340 0.000 0.000 0.209 81 L C 2.220 179.099 176.870 0.015 0.000 1.083 81 L CA 0.917 55.776 54.840 0.032 0.000 0.752 81 L CB -0.377 41.719 42.059 0.061 0.000 0.899 81 L HN 0.124 nan 8.230 nan 0.000 0.433 82 Q N -0.023 119.781 119.800 0.006 0.000 2.226 82 Q HA -0.176 4.164 4.340 0.000 0.000 0.204 82 Q C 1.895 177.883 176.000 -0.021 0.000 0.975 82 Q CA 1.159 56.953 55.803 -0.016 0.000 0.866 82 Q CB -0.033 28.689 28.738 -0.026 0.000 0.915 82 Q HN 0.556 nan 8.270 nan 0.000 0.440 83 E N -0.297 119.894 120.200 -0.016 0.000 2.307 83 E HA 0.058 4.408 4.350 0.000 0.000 0.195 83 E C 0.391 176.990 176.600 -0.001 0.000 0.975 83 E CA 0.208 56.600 56.400 -0.013 0.000 0.878 83 E CB 0.326 30.017 29.700 -0.016 0.000 0.845 83 E HN 0.091 nan 8.360 nan 0.000 0.488 84 N N 0.250 118.955 118.700 0.008 0.000 2.655 84 N HA 0.099 4.840 4.740 0.000 0.000 0.277 84 N C -2.575 172.949 175.510 0.022 0.000 1.177 84 N CA -1.255 51.810 53.050 0.025 0.000 0.882 84 N CB 1.835 40.367 38.487 0.075 0.000 1.481 84 N HN -0.268 nan 8.380 nan 0.000 0.547 85 P HA 0.047 nan 4.420 nan 0.000 0.245 85 P C -0.097 177.194 177.300 -0.014 0.000 1.212 85 P CA 0.255 63.327 63.100 -0.046 0.000 0.774 85 P CB -0.085 31.554 31.700 -0.101 0.000 0.999 86 Y N 1.089 121.424 120.300 0.059 0.000 2.425 86 Y HA 0.309 4.859 4.550 0.000 0.000 0.331 86 Y C 1.122 177.062 175.900 0.067 0.000 1.157 86 Y CA -0.408 57.731 58.100 0.066 0.000 1.372 86 Y CB 0.573 39.069 38.460 0.060 0.000 1.253 86 Y HN 0.043 nan 8.280 nan 0.000 0.536 87 A N 2.068 125.053 122.820 0.276 0.000 2.612 87 A HA 0.767 5.087 4.320 0.000 0.000 0.293 87 A C -1.103 176.582 177.584 0.168 0.000 1.075 87 A CA -0.768 51.374 52.037 0.175 0.000 0.680 87 A CB 1.604 20.678 19.000 0.123 0.000 1.279 87 A HN 0.497 nan 8.150 nan 0.000 0.411 88 T N 1.117 115.746 114.554 0.125 0.000 2.848 88 T HA 0.566 4.916 4.350 0.000 0.000 0.285 88 T C -1.281 173.486 174.700 0.113 0.000 0.995 88 T CA -0.269 61.905 62.100 0.124 0.000 0.970 88 T CB 1.230 70.144 68.868 0.076 0.000 0.976 88 T HN 0.784 nan 8.240 nan 0.000 0.441 89 L N 3.042 124.347 121.223 0.138 0.000 2.322 89 L HA 0.791 5.131 4.340 0.000 0.000 0.281 89 L C 0.119 177.058 176.870 0.115 0.000 1.014 89 L CA 0.167 55.093 54.840 0.144 0.000 0.815 89 L CB 1.725 43.909 42.059 0.209 0.000 1.247 89 L HN 0.715 nan 8.230 nan 0.000 0.421 93 L N 2.743 124.007 121.223 0.067 0.000 2.450 93 L HA 0.088 4.429 4.340 0.000 0.000 0.224 93 L C 2.835 179.809 176.870 0.174 0.000 1.149 93 L CA 1.328 56.229 54.840 0.102 0.000 0.816 93 L CB -0.498 41.623 42.059 0.104 0.000 0.932 93 L HN 0.855 nan 8.230 nan 0.000 0.449 94 A N -0.392 122.521 122.820 0.155 0.000 2.178 94 A HA -0.207 4.113 4.320 0.000 0.000 0.218 94 A C 2.122 179.781 177.584 0.124 0.000 1.157 94 A CA 1.081 53.211 52.037 0.155 0.000 0.689 94 A CB -0.301 18.777 19.000 0.131 0.000 0.787 94 A HN 0.502 nan 8.150 nan 0.000 0.465 95 Q N -0.035 119.800 119.800 0.057 0.000 2.369 95 Q HA -0.025 4.316 4.340 0.000 0.000 0.206 95 Q C 1.209 177.273 176.000 0.107 0.000 0.963 95 Q CA 1.113 56.957 55.803 0.067 0.000 0.894 95 Q CB -0.171 28.451 28.738 -0.192 0.000 0.965 95 Q HN 0.849 nan 8.270 nan 0.000 0.475 96 T N -2.779 111.839 114.554 0.107 0.000 2.893 96 T HA 0.166 4.517 4.350 0.000 0.000 0.281 96 T C 0.642 175.431 174.700 0.147 0.000 1.027 96 T CA -0.645 61.529 62.100 0.125 0.000 0.953 96 T CB 0.632 69.587 68.868 0.144 0.000 1.434 96 T HN -0.130 nan 8.240 nan 0.000 0.597 97 N N -1.185 117.598 118.700 0.139 0.000 2.398 97 N HA 0.149 4.889 4.740 0.000 0.000 0.188 97 N C 1.022 176.605 175.510 0.122 0.000 1.122 97 N CA -0.197 52.914 53.050 0.102 0.000 0.866 97 N CB -0.705 37.813 38.487 0.052 0.000 0.970 97 N HN 0.601 nan 8.380 nan 0.000 0.462 98 F N 0.255 120.253 119.950 0.081 0.000 2.095 98 F HA -0.267 4.261 4.527 0.000 0.000 0.298 98 F C 2.026 177.907 175.800 0.136 0.000 1.104 98 F CA 1.452 59.533 58.000 0.135 0.000 1.232 98 F CB -0.404 38.730 39.000 0.224 0.000 0.987 98 F HN 0.110 nan 8.300 nan 0.000 0.475 99 c N 0.666 119.424 118.600 0.263 0.000 2.466 99 c HA -0.088 4.483 4.570 0.000 0.000 0.278 99 c C 2.637 176.697 174.090 -0.050 0.000 1.288 99 c CA 0.860 57.294 56.329 0.175 0.000 1.722 99 c CB -1.066 41.637 42.510 0.322 0.000 2.017 99 c HN 0.437 nan 8.230 nan 0.000 0.488 100 K N 1.107 121.492 120.400 -0.026 0.000 2.044 100 K HA -0.207 4.114 4.320 0.000 0.000 0.210 100 K C 2.257 178.738 176.600 -0.198 0.000 1.049 100 K CA 1.346 57.588 56.287 -0.075 0.000 0.927 100 K CB -0.249 32.233 32.500 -0.031 0.000 0.713 100 K HN 0.410 nan 8.250 nan 0.000 0.443 101 K N 0.284 120.508 120.400 -0.294 0.000 2.063 101 K HA -0.167 4.153 4.320 0.000 0.000 0.208 101 K C 1.623 177.822 176.600 -0.667 0.000 1.048 101 K CA 1.376 57.386 56.287 -0.462 0.000 0.928 101 K CB -0.016 32.153 32.500 -0.553 0.000 0.713 101 K HN 0.370 nan 8.250 nan 0.000 0.442 102 H N -1.301 117.387 119.070 -0.637 0.000 2.551 102 H HA 0.103 4.659 4.556 0.000 0.000 0.271 102 H C 0.939 175.805 175.328 -0.771 0.000 0.984 102 H CA 0.741 56.239 56.048 -0.918 0.000 1.164 102 H CB 0.631 29.307 29.762 -1.811 0.000 1.437 102 H HN 0.459 nan 8.280 nan 0.000 0.550 103 G N 1.546 110.128 108.800 -0.364 0.000 2.258 103 G HA2 -0.294 3.666 3.960 0.000 0.000 0.274 103 G HA3 -0.294 3.666 3.960 0.000 0.000 0.274 103 G C -0.319 174.590 174.900 0.016 0.000 1.021 103 G CA -0.050 44.965 45.100 -0.142 0.000 0.798 103 G HN 0.138 nan 8.290 nan 0.000 0.507 104 F N 0.796 120.774 119.950 0.047 0.000 2.467 104 F HA 0.403 4.930 4.527 0.000 0.000 0.362 104 F C 0.922 176.764 175.800 0.071 0.000 1.090 104 F CA -1.636 56.405 58.000 0.068 0.000 1.202 104 F CB 0.564 39.620 39.000 0.092 0.000 1.113 104 F HN 0.170 nan 8.300 nan 0.000 0.541 105 D N 4.787 125.343 120.400 0.260 0.000 2.443 105 D HA 0.070 4.710 4.640 0.000 0.000 0.239 105 D C -1.582 174.815 176.300 0.162 0.000 1.136 105 D CA -0.942 53.156 54.000 0.163 0.000 0.879 105 D CB 1.038 41.910 40.800 0.119 0.000 1.195 105 D HN 0.192 nan 8.370 nan 0.000 0.443 106 P HA -0.179 nan 4.420 nan 0.000 0.218 106 P C 0.727 178.068 177.300 0.068 0.000 1.146 106 P CA 1.142 64.305 63.100 0.105 0.000 0.813 106 P CB 0.133 31.874 31.700 0.068 0.000 0.778 107 Q N -0.861 118.971 119.800 0.053 0.000 2.392 107 Q HA 0.064 4.404 4.340 0.000 0.000 0.203 107 Q C 0.488 176.531 176.000 0.070 0.000 0.917 107 Q CA -0.100 55.719 55.803 0.027 0.000 0.939 107 Q CB 0.057 28.803 28.738 0.013 0.000 1.063 107 Q HN 0.045 nan 8.270 nan 0.000 0.516 108 S N 1.275 117.026 115.700 0.084 0.000 2.549 108 S HA 0.102 4.573 4.470 0.000 0.000 0.283 108 S C -1.659 172.943 174.600 0.002 0.000 1.320 108 S CA -1.380 56.850 58.200 0.049 0.000 1.058 108 S CB 0.871 64.099 63.200 0.046 0.000 0.882 108 S HN 0.193 nan 8.310 nan 0.000 0.498 109 P HA -0.061 nan 4.420 nan 0.000 0.225 109 P C 1.334 178.461 177.300 -0.288 0.000 1.148 109 P CA 0.804 63.800 63.100 -0.173 0.000 0.779 109 P CB -0.011 31.522 31.700 -0.279 0.000 0.780 110 L N -0.867 120.087 121.223 -0.448 0.000 2.141 110 L HA -0.053 4.287 4.340 0.000 0.000 0.209 110 L C 1.708 178.431 176.870 -0.245 0.000 1.094 110 L CA 0.635 55.096 54.840 -0.632 0.000 0.763 110 L CB -0.867 40.378 42.059 -1.357 0.000 0.908 110 L HN 0.035 nan 8.230 nan 0.000 0.437 111 c N 2.481 121.092 118.600 0.018 0.000 2.423 111 c HA 0.260 4.831 4.570 0.000 0.000 0.378 111 c C 0.992 175.215 174.090 0.221 0.000 1.068 111 c CA -1.244 55.278 56.329 0.322 0.000 1.371 111 c CB -1.445 41.258 42.510 0.323 0.000 1.856 111 c HN 0.066 nan 8.230 nan 0.000 0.523 112 V N 8.476 128.486 119.914 0.160 0.000 2.584 112 V HA 0.133 4.253 4.120 0.000 0.000 0.303 112 V C 0.861 177.026 176.094 0.119 0.000 1.035 112 V CA 0.787 63.118 62.300 0.051 0.000 1.172 112 V CB -0.387 31.417 31.823 -0.033 0.000 0.896 112 V HN 0.904 nan 8.190 nan 0.000 0.486 113 H N 4.987 124.066 119.070 0.015 0.000 2.851 113 H HA 0.793 5.349 4.556 0.000 0.000 0.372 113 H C -0.673 174.671 175.328 0.027 0.000 1.158 113 H CA -1.096 54.960 56.048 0.012 0.000 1.159 113 H CB 2.362 32.127 29.762 0.007 0.000 1.757 113 H HN 0.630 nan 8.280 nan 0.000 0.546 117 S N 0.941 116.780 115.700 0.233 0.000 2.549 117 S HA 0.994 5.464 4.470 0.000 0.000 0.297 117 S C 0.072 174.781 174.600 0.181 0.000 1.115 117 S CA 0.546 58.892 58.200 0.245 0.000 1.059 117 S CB 1.936 65.356 63.200 0.367 0.000 1.046 117 S HN 0.976 nan 8.310 nan 0.000 0.506 118 G N 1.617 110.556 108.800 0.233 0.000 2.452 118 G HA2 0.370 4.330 3.960 0.000 0.000 0.224 118 G HA3 0.370 4.330 3.960 0.000 0.000 0.224 118 G C -0.807 174.274 174.900 0.303 0.000 1.208 118 G CA 0.053 45.308 45.100 0.259 0.000 0.946 118 G HN 1.120 nan 8.290 nan 0.000 0.481 119 T N -1.912 112.756 114.554 0.190 0.000 2.885 119 T HA 0.699 5.049 4.350 0.000 0.000 0.285 119 T C -0.746 174.038 174.700 0.140 0.000 1.019 119 T CA -0.691 61.468 62.100 0.098 0.000 1.010 119 T CB 1.988 70.827 68.868 -0.048 0.000 1.022 119 T HN 0.965 nan 8.240 nan 0.000 0.466 120 V N 3.260 123.254 119.914 0.134 0.000 2.370 120 V HA 0.656 4.776 4.120 0.000 0.000 0.283 120 V C 0.570 176.772 176.094 0.181 0.000 1.023 120 V CA -0.581 61.842 62.300 0.204 0.000 0.857 120 V CB 0.897 32.826 31.823 0.177 0.000 0.985 120 V HN 1.271 nan 8.190 nan 0.000 0.443 121 T N 1.742 116.428 114.554 0.220 0.000 2.916 121 T HA 0.589 4.939 4.350 0.000 0.000 0.292 121 T C -0.547 174.309 174.700 0.261 0.000 1.055 121 T CA -1.119 61.091 62.100 0.182 0.000 1.009 121 T CB 1.737 70.677 68.868 0.121 0.000 1.118 121 T HN 0.449 nan 8.240 nan 0.000 0.497 122 K N 1.360 121.879 120.400 0.198 0.000 2.412 122 K HA 0.390 4.711 4.320 0.000 0.000 0.281 122 K C -0.176 176.572 176.600 0.248 0.000 1.027 122 K CA -0.592 55.848 56.287 0.255 0.000 0.989 122 K CB 0.769 33.308 32.500 0.064 0.000 0.935 122 K HN 0.378 nan 8.250 nan 0.000 0.475 123 V N 4.145 124.260 119.914 0.336 0.000 2.655 123 V HA -0.089 4.031 4.120 0.000 0.000 0.300 123 V C 0.502 176.713 176.094 0.194 0.000 1.044 123 V CA -0.260 62.203 62.300 0.272 0.000 1.095 123 V CB 0.338 32.356 31.823 0.325 0.000 0.952 123 V HN 0.894 nan 8.190 nan 0.000 0.485 124 N N 4.109 122.885 118.700 0.127 0.000 2.413 124 N HA 0.139 4.879 4.740 0.000 0.000 0.266 124 N C 1.075 176.624 175.510 0.065 0.000 1.238 124 N CA -0.416 52.688 53.050 0.089 0.000 0.972 124 N CB 0.303 38.828 38.487 0.062 0.000 1.210 124 N HN 0.621 nan 8.380 nan 0.000 0.547 125 E N -1.000 119.230 120.200 0.050 0.000 2.160 125 E HA -0.245 4.105 4.350 0.000 0.000 0.195 125 E C 1.137 177.735 176.600 -0.002 0.000 0.991 125 E CA 2.090 58.508 56.400 0.030 0.000 0.810 125 E CB -1.322 28.395 29.700 0.029 0.000 0.742 125 E HN 0.831 nan 8.360 nan 0.000 0.466 126 T N -2.094 112.460 114.554 0.000 0.000 3.072 126 T HA -0.031 4.320 4.350 0.000 0.000 0.266 126 T C 0.863 175.543 174.700 -0.034 0.000 1.127 126 T CA 0.802 62.892 62.100 -0.017 0.000 1.107 126 T CB 0.110 68.973 68.868 -0.007 0.000 0.910 126 T HN 0.347 nan 8.240 nan 0.000 0.513 130 I N 2.342 122.707 120.570 -0.341 0.000 2.252 130 I HA -0.166 4.004 4.170 0.000 0.000 0.245 130 I C 2.476 178.226 176.117 -0.612 0.000 1.102 130 I CA 1.819 62.919 61.300 -0.333 0.000 1.385 130 I CB 0.150 38.027 38.000 -0.205 0.000 1.064 130 I HN 0.026 nan 8.210 nan 0.000 0.414 131 A N 0.391 122.653 122.820 -0.930 0.000 1.902 131 A HA -0.288 4.032 4.320 0.000 0.000 0.217 131 A C 2.400 179.424 177.584 -0.934 0.000 1.181 131 A CA 2.081 53.358 52.037 -1.266 0.000 0.623 131 A CB -0.657 17.761 19.000 -0.970 0.000 0.818 131 A HN 0.468 nan 8.150 nan 0.000 0.443 132 K N -1.290 118.372 120.400 -1.229 0.000 2.057 132 K HA -0.224 4.096 4.320 0.000 0.000 0.207 132 K C 2.108 178.303 176.600 -0.676 0.000 1.049 132 K CA 1.554 57.068 56.287 -1.289 0.000 0.931 132 K CB -0.375 31.298 32.500 -1.378 0.000 0.714 132 K HN 0.744 nan 8.250 nan 0.000 0.440 133 H N -0.253 118.503 119.070 -0.522 0.000 2.363 133 H HA -0.012 4.544 4.556 0.000 0.000 0.301 133 H C 1.870 177.098 175.328 -0.167 0.000 1.074 133 H CA 1.612 57.488 56.048 -0.287 0.000 1.354 133 H CB 0.260 29.887 29.762 -0.225 0.000 1.397 133 H HN 0.193 nan 8.280 nan 0.000 0.516 134 S N 0.675 116.233 115.700 -0.237 0.000 2.370 134 S HA -0.139 4.331 4.470 0.000 0.000 0.226 134 S C 2.411 176.976 174.600 -0.058 0.000 1.033 134 S CA 1.269 59.392 58.200 -0.129 0.000 1.011 134 S CB -0.205 62.991 63.200 -0.007 0.000 0.852 134 S HN 0.303 nan 8.310 nan 0.000 0.457 135 L N -0.492 120.709 121.223 -0.038 0.000 2.049 135 L HA 0.030 4.370 4.340 0.000 0.000 0.203 135 L C 2.156 179.152 176.870 0.210 0.000 1.074 135 L CA 0.972 55.899 54.840 0.144 0.000 0.749 135 L CB -0.407 41.774 42.059 0.203 0.000 0.907 135 L HN 0.230 nan 8.230 nan 0.000 0.439 136 F N -0.405 119.432 119.950 -0.187 0.000 2.234 136 F HA -0.160 4.368 4.527 0.001 0.000 0.299 136 F C 2.429 178.112 175.800 -0.195 0.000 1.087 136 F CA 0.592 58.463 58.000 -0.214 0.000 1.340 136 F CB -0.576 38.295 39.000 -0.215 0.000 1.031 136 F HN -0.022 nan 8.300 nan 0.000 0.500 137 I N -0.303 120.230 120.570 -0.061 0.000 2.361 137 I HA -0.229 3.941 4.170 0.000 0.000 0.251 137 I C 2.421 178.463 176.117 -0.125 0.000 1.133 137 I CA 1.214 62.428 61.300 -0.144 0.000 1.413 137 I CB -0.845 36.962 38.000 -0.321 0.000 1.073 137 I HN 0.075 nan 8.210 nan 0.000 0.424 138 R N -0.366 120.072 120.500 -0.103 0.000 2.210 138 R HA 0.037 4.377 4.340 0.000 0.000 0.203 138 R C 0.490 176.542 176.300 -0.413 0.000 1.010 138 R CA 0.866 56.848 56.100 -0.196 0.000 1.008 138 R CB 0.184 30.426 30.300 -0.097 0.000 0.923 138 R HN 0.297 nan 8.270 nan 0.000 0.469 139 H N -0.580 118.425 119.070 -0.108 0.000 2.380 139 H HA 0.234 4.790 4.556 0.000 0.000 0.231 139 H C -2.081 173.052 175.328 -0.325 0.000 1.415 139 H CA -1.744 54.197 56.048 -0.178 0.000 1.433 139 H CB 1.641 31.290 29.762 -0.188 0.000 1.544 139 H HN 0.088 nan 8.280 nan 0.000 0.503 140 P HA -0.159 nan 4.420 nan 0.000 0.219 140 P C 1.018 178.096 177.300 -0.371 0.000 1.146 140 P CA 1.008 63.950 63.100 -0.264 0.000 0.808 140 P CB 0.771 32.374 31.700 -0.161 0.000 0.779 144 T N -1.372 113.016 114.554 -0.278 0.000 3.129 144 T HA 0.070 4.420 4.350 0.000 0.000 0.251 144 T C 0.378 175.126 174.700 0.081 0.000 1.117 144 T CA -0.371 61.691 62.100 -0.064 0.000 1.034 144 T CB -0.217 68.635 68.868 -0.026 0.000 0.968 144 T HN 0.054 nan 8.240 nan 0.000 0.526 145 W N 3.803 124.960 121.300 -0.238 0.000 2.193 145 W HA 0.333 4.993 4.660 0.000 0.000 0.338 145 W C -2.227 174.263 176.519 -0.047 0.000 1.310 145 W CA -2.867 54.323 57.345 -0.258 0.000 1.243 145 W CB -0.399 28.616 29.460 -0.742 0.000 1.165 145 W HN 0.092 nan 8.180 nan 0.000 0.566 146 P HA -0.024 nan 4.420 nan 0.000 0.265 146 P C 0.872 178.371 177.300 0.333 0.000 1.222 146 P CA 0.331 63.516 63.100 0.142 0.000 0.767 146 P CB 0.543 32.145 31.700 -0.163 0.000 0.801 147 S N 2.255 118.127 115.700 0.287 0.000 2.419 147 S HA -0.189 4.281 4.470 0.000 0.000 0.235 147 S C 1.831 176.571 174.600 0.232 0.000 1.019 147 S CA 1.354 59.741 58.200 0.311 0.000 0.982 147 S CB -1.158 62.176 63.200 0.223 0.000 0.789 147 S HN 0.540 nan 8.310 nan 0.000 0.490 148 S N 1.380 117.202 115.700 0.204 0.000 2.469 148 S HA -0.130 4.341 4.470 0.000 0.000 0.238 148 S C 1.435 176.129 174.600 0.156 0.000 0.998 148 S CA 0.726 59.028 58.200 0.170 0.000 0.957 148 S CB -1.148 62.154 63.200 0.170 0.000 0.764 148 S HN 0.832 nan 8.310 nan 0.000 0.514 149 H N 1.741 120.731 119.070 -0.134 0.000 2.547 149 H HA 0.183 4.739 4.556 0.000 0.000 0.266 149 H C -0.048 174.926 175.328 -0.588 0.000 0.988 149 H CA 0.035 55.816 56.048 -0.445 0.000 1.147 149 H CB -0.073 29.245 29.762 -0.740 0.000 1.365 149 H HN 0.366 nan 8.280 nan 0.000 0.589 150 N N 0.280 118.870 118.700 -0.183 0.000 2.727 150 N HA -0.165 4.576 4.740 0.000 0.000 0.251 150 N C -1.074 174.383 175.510 -0.088 0.000 1.040 150 N CA 0.585 53.594 53.050 -0.068 0.000 0.712 150 N CB -1.668 36.797 38.487 -0.036 0.000 0.912 150 N HN 0.399 nan 8.380 nan 0.000 0.545 151 W N 0.849 122.118 121.300 -0.052 0.000 2.209 151 W HA 0.275 4.935 4.660 0.000 0.000 0.344 151 W C 1.254 177.653 176.519 -0.199 0.000 1.285 151 W CA -0.247 56.869 57.345 -0.382 0.000 1.267 151 W CB 0.129 29.045 29.460 -0.907 0.000 1.167 151 W HN 0.235 nan 8.180 nan 0.000 0.574 152 F N 0.144 120.045 119.950 -0.082 0.000 2.613 152 F HA 0.699 5.226 4.527 0.000 0.000 0.314 152 F C -1.236 174.585 175.800 0.035 0.000 1.075 152 F CA -2.693 55.316 58.000 0.015 0.000 0.945 152 F CB 0.665 39.721 39.000 0.094 0.000 1.310 152 F HN 0.055 nan 8.300 nan 0.000 0.467 153 F N 1.843 122.136 119.950 0.570 0.000 2.410 153 F HA 0.709 5.236 4.527 0.000 0.000 0.348 153 F C 0.583 176.693 175.800 0.518 0.000 1.106 153 F CA -0.165 58.113 58.000 0.463 0.000 1.163 153 F CB 1.238 40.395 39.000 0.261 0.000 1.129 153 F HN 0.870 nan 8.300 nan 0.000 0.516 154 A N 3.699 126.921 122.820 0.670 0.000 2.485 154 A HA 0.923 5.243 4.320 0.000 0.000 0.292 154 A C -1.116 176.826 177.584 0.596 0.000 1.147 154 A CA -0.913 51.507 52.037 0.639 0.000 0.750 154 A CB 2.051 21.449 19.000 0.663 0.000 1.331 154 A HN 0.766 nan 8.150 nan 0.000 0.419 155 K N -0.261 120.434 120.400 0.493 0.000 2.512 155 K HA 0.717 5.037 4.320 0.000 0.000 0.263 155 K C -1.726 175.081 176.600 0.345 0.000 0.966 155 K CA -0.788 55.667 56.287 0.279 0.000 0.851 155 K CB 1.666 34.253 32.500 0.145 0.000 1.395 155 K HN 0.533 nan 8.250 nan 0.000 0.440 156 L N 2.026 123.405 121.223 0.260 0.000 2.265 156 L HA 0.322 4.662 4.340 0.000 0.000 0.288 156 L C -1.055 175.913 176.870 0.163 0.000 1.058 156 L CA -0.155 54.865 54.840 0.299 0.000 0.809 156 L CB 0.585 42.857 42.059 0.354 0.000 1.179 156 L HN 0.564 nan 8.230 nan 0.000 0.429 157 N N 6.878 125.675 118.700 0.163 0.000 2.420 157 N HA 0.300 5.040 4.740 0.000 0.000 0.249 157 N C -0.572 175.018 175.510 0.134 0.000 1.033 157 N CA -0.094 53.037 53.050 0.136 0.000 0.944 157 N CB 1.094 39.649 38.487 0.113 0.000 1.113 157 N HN 0.565 nan 8.380 nan 0.000 0.502 158 I N 1.267 121.911 120.570 0.124 0.000 2.395 158 I HA 0.055 4.225 4.170 0.000 0.000 0.289 158 I C 1.724 177.865 176.117 0.041 0.000 1.023 158 I CA -0.058 61.270 61.300 0.047 0.000 1.350 158 I CB 1.094 39.039 38.000 -0.092 0.000 1.409 158 I HN 0.531 nan 8.210 nan 0.000 0.507 159 T N 0.652 115.223 114.554 0.028 0.000 2.987 159 T HA 0.265 4.615 4.350 0.000 0.000 0.248 159 T C 0.400 175.043 174.700 -0.096 0.000 0.997 159 T CA -0.129 61.977 62.100 0.010 0.000 1.013 159 T CB 0.054 68.969 68.868 0.078 0.000 1.077 159 T HN 0.522 nan 8.240 nan 0.000 0.483 160 N N 0.117 118.721 118.700 -0.159 0.000 2.260 160 N HA 0.693 5.433 4.740 0.000 0.000 0.293 160 N C -1.803 173.398 175.510 -0.515 0.000 1.058 160 N CA -0.615 52.177 53.050 -0.431 0.000 0.824 160 N CB 2.470 40.655 38.487 -0.503 0.000 1.551 160 N HN 0.239 nan 8.380 nan 0.000 0.475 161 I N 0.766 120.922 120.570 -0.691 0.000 2.545 161 I HA 0.484 4.654 4.170 0.000 0.000 0.292 161 I C -0.909 174.877 176.117 -0.552 0.000 1.040 161 I CA -0.662 60.370 61.300 -0.447 0.000 1.068 161 I CB 1.822 39.603 38.000 -0.364 0.000 1.251 161 I HN 0.284 nan 8.210 nan 0.000 0.424 162 W N 5.461 126.716 121.300 -0.074 0.000 2.683 162 W HA 0.560 5.220 4.660 0.000 0.000 0.329 162 W C -1.179 175.287 176.519 -0.088 0.000 1.037 162 W CA -0.757 56.550 57.345 -0.064 0.000 1.232 162 W CB 2.131 31.564 29.460 -0.045 0.000 1.390 162 W HN 0.047 nan 8.180 nan 0.000 0.465 163 V N 5.287 125.250 119.914 0.081 0.000 2.417 163 V HA 0.335 4.456 4.120 0.000 0.000 0.291 163 V C -0.025 176.023 176.094 -0.076 0.000 1.024 163 V CA -0.822 61.467 62.300 -0.018 0.000 0.861 163 V CB 1.854 33.663 31.823 -0.024 0.000 0.985 163 V HN 0.242 nan 8.190 nan 0.000 0.436 164 L N 5.989 127.066 121.223 -0.243 0.000 2.321 164 L HA 0.456 4.796 4.340 0.000 0.000 0.272 164 L C 0.360 177.096 176.870 -0.223 0.000 1.050 164 L CA 0.164 54.838 54.840 -0.277 0.000 0.893 164 L CB 0.906 42.660 42.059 -0.508 0.000 1.272 164 L HN 0.909 nan 8.230 nan 0.000 0.435 165 D N 1.186 121.509 120.400 -0.128 0.000 2.527 165 D HA 0.079 4.719 4.640 0.000 0.000 0.224 165 D C -0.179 176.075 176.300 -0.077 0.000 1.217 165 D CA -0.090 53.846 54.000 -0.106 0.000 0.819 165 D CB 0.426 41.180 40.800 -0.077 0.000 1.061 165 D HN 0.217 nan 8.370 nan 0.000 0.515 166 Y N -0.312 119.804 120.300 -0.306 0.000 2.713 166 Y HA 0.428 4.978 4.550 0.000 0.000 0.335 166 Y C -1.203 174.449 175.900 -0.413 0.000 1.222 166 Y CA -1.967 55.858 58.100 -0.458 0.000 1.061 166 Y CB 0.789 39.094 38.460 -0.258 0.000 1.314 166 Y HN -0.269 nan 8.280 nan 0.000 0.453 167 F N 1.817 121.453 119.950 -0.524 0.000 2.586 167 F HA 0.386 4.914 4.527 0.000 0.000 0.344 167 F C 1.425 177.198 175.800 -0.045 0.000 1.188 167 F CA 1.150 58.985 58.000 -0.275 0.000 1.359 167 F CB -0.028 38.751 39.000 -0.370 0.000 1.129 167 F HN 0.672 nan 8.300 nan 0.000 0.609 168 G N -0.091 108.807 108.800 0.162 0.000 2.148 168 G HA2 0.339 4.299 3.960 0.000 0.000 0.203 168 G HA3 0.339 4.299 3.960 0.000 0.000 0.203 168 G C 0.333 175.284 174.900 0.086 0.000 0.993 168 G CA -0.103 45.070 45.100 0.122 0.000 0.661 168 G HN 1.898 nan 8.290 nan 0.000 0.518 169 G N -0.492 108.351 108.800 0.071 0.000 2.819 169 G HA2 0.240 4.200 3.960 0.000 0.000 0.682 169 G HA3 0.240 4.200 3.960 0.000 0.000 0.682 169 G C -1.454 173.486 174.900 0.067 0.000 1.481 169 G CA -0.013 45.124 45.100 0.062 0.000 0.904 169 G HN 0.965 nan 8.290 nan 0.000 0.563 170 P HA 0.154 nan 4.420 nan 0.000 0.263 170 P C -0.111 177.252 177.300 0.105 0.000 1.175 170 P CA 0.531 63.704 63.100 0.121 0.000 0.761 170 P CB 0.383 32.241 31.700 0.262 0.000 0.794 171 K N 3.188 123.625 120.400 0.061 0.000 2.227 171 K HA 0.410 4.731 4.320 0.000 0.000 0.280 171 K C 0.196 176.784 176.600 -0.020 0.000 1.041 171 K CA -0.557 55.742 56.287 0.020 0.000 0.905 171 K CB 0.687 33.185 32.500 -0.003 0.000 1.068 171 K HN 0.418 nan 8.250 nan 0.000 0.470 172 I N 3.304 123.832 120.570 -0.070 0.000 2.342 172 I HA 0.175 4.345 4.170 0.000 0.000 0.291 172 I C -0.282 175.735 176.117 -0.167 0.000 1.010 172 I CA -0.943 60.237 61.300 -0.200 0.000 1.308 172 I CB 1.232 39.112 38.000 -0.201 0.000 1.400 172 I HN 0.173 nan 8.210 nan 0.000 0.488 173 V N 4.424 124.213 119.914 -0.210 0.000 2.495 173 V HA 0.339 4.459 4.120 0.000 0.000 0.298 173 V C 0.393 176.380 176.094 -0.177 0.000 1.031 173 V CA -0.693 61.521 62.300 -0.142 0.000 0.871 173 V CB 1.973 33.742 31.823 -0.090 0.000 0.988 173 V HN 0.869 nan 8.190 nan 0.000 0.432 174 T N 2.419 116.905 114.554 -0.114 0.000 2.904 174 T HA 0.306 4.657 4.350 0.000 0.000 0.290 174 T C -1.747 172.912 174.700 -0.069 0.000 1.018 174 T CA -1.639 60.400 62.100 -0.103 0.000 1.075 174 T CB 1.514 70.347 68.868 -0.057 0.000 0.986 174 T HN 0.415 nan 8.240 nan 0.000 0.523 175 P HA -0.142 nan 4.420 nan 0.000 0.216 175 P C 1.460 178.833 177.300 0.121 0.000 1.154 175 P CA 1.144 64.239 63.100 -0.010 0.000 0.865 175 P CB 0.110 31.844 31.700 0.056 0.000 0.789 176 E N -0.342 119.919 120.200 0.102 0.000 2.077 176 E HA -0.224 4.126 4.350 0.000 0.000 0.193 176 E C 1.886 178.540 176.600 0.090 0.000 0.989 176 E CA 1.139 57.610 56.400 0.118 0.000 0.800 176 E CB -0.167 29.573 29.700 0.066 0.000 0.746 176 E HN 0.317 nan 8.360 nan 0.000 0.452 177 E N -0.419 119.809 120.200 0.046 0.000 2.058 177 E HA -0.232 4.118 4.350 0.000 0.000 0.194 177 E C 1.866 178.487 176.600 0.036 0.000 0.997 177 E CA 1.453 57.869 56.400 0.028 0.000 0.801 177 E CB -0.286 29.416 29.700 0.002 0.000 0.746 177 E HN 0.357 nan 8.360 nan 0.000 0.450 178 Y N -0.130 120.092 120.300 -0.131 0.000 2.145 178 Y HA -0.269 4.281 4.550 0.000 0.000 0.286 178 Y C 1.610 177.381 175.900 -0.215 0.000 1.145 178 Y CA 1.504 59.468 58.100 -0.227 0.000 1.148 178 Y CB -0.154 38.078 38.460 -0.380 0.000 0.981 178 Y HN 0.040 nan 8.280 nan 0.000 0.507 179 Y N 0.132 120.481 120.300 0.082 0.000 2.561 179 Y HA 0.002 4.552 4.550 0.000 0.000 0.291 179 Y C 1.643 177.512 175.900 -0.051 0.000 1.141 179 Y CA 0.977 59.062 58.100 -0.024 0.000 1.303 179 Y CB -0.692 37.804 38.460 0.061 0.000 1.015 179 Y HN 0.316 nan 8.280 nan 0.000 0.547 180 N N -0.850 117.901 118.700 0.085 0.000 2.336 180 N HA 0.064 4.804 4.740 0.000 0.000 0.189 180 N C -0.374 175.131 175.510 -0.009 0.000 1.113 180 N CA -0.157 52.915 53.050 0.037 0.000 0.858 180 N CB 0.483 38.990 38.487 0.034 0.000 0.970 180 N HN -0.118 nan 8.380 nan 0.000 0.471 181 V N 1.713 121.599 119.914 -0.047 0.000 2.540 181 V HA 0.031 4.151 4.120 0.000 0.000 0.297 181 V C 0.529 176.586 176.094 -0.062 0.000 1.024 181 V CA 0.627 62.884 62.300 -0.071 0.000 1.105 181 V CB 0.843 32.592 31.823 -0.123 0.000 0.938 181 V HN 0.132 nan 8.190 nan 0.000 0.482 182 T N 0.000 114.526 114.554 -0.047 0.000 3.816 182 T HA 0.000 4.350 4.350 0.000 0.000 0.228 182 T CA 0.000 62.074 62.100 -0.043 0.000 1.349 182 T CB 0.000 68.851 68.868 -0.029 0.000 0.612 182 T HN 0.000 nan 8.240 nan 0.000 0.658