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 3p1i_1_C DATA FIRST_RESID 39 DATA SEQUENCE EETLMDTKWV TSELAWTSHP ESGWEEVSGY DEAMNPIRTY QVcNVRESSQ DATA SEQUENCE NNWLRTGFIW RRDVQRVYVE LKFTVRDcNS IPNIPGScKE TFNLFYYEAD DATA SEQUENCE SDVASASSPF WMENPYVKVD TIAPDESFXX XXXGRVNTKV RSFGPLSKAG DATA SEQUENCE FYLAFQDQGA cMSLISVRAF YK 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 39 E HA 0.000 nan 4.350 nan 0.000 0.291 39 E C 0.000 176.470 176.600 -0.216 0.000 1.382 39 E CA 0.000 56.297 56.400 -0.171 0.000 0.976 39 E CB 0.000 29.623 29.700 -0.129 0.000 0.812 40 E N 0.767 120.738 120.200 -0.381 0.000 2.248 40 E HA 0.409 4.759 4.350 -0.000 0.000 0.267 40 E C -1.477 175.142 176.600 0.032 0.000 0.877 40 E CA -0.420 55.858 56.400 -0.204 0.000 0.759 40 E CB 1.939 31.485 29.700 -0.255 0.000 1.182 40 E HN 0.257 nan 8.360 nan 0.000 0.418 41 T N 4.922 119.596 114.554 0.201 0.000 2.771 41 T HA 0.255 4.605 4.350 -0.000 0.000 0.291 41 T C 1.013 175.962 174.700 0.415 0.000 0.954 41 T CA -0.266 62.021 62.100 0.313 0.000 1.045 41 T CB 0.513 69.547 68.868 0.278 0.000 0.917 41 T HN 0.468 nan 8.240 nan 0.000 0.484 42 L N 2.359 123.808 121.223 0.376 0.000 2.249 42 L HA 0.366 4.706 4.340 -0.000 0.000 0.207 42 L C 0.821 177.858 176.870 0.278 0.000 1.090 42 L CA 0.612 55.659 54.840 0.345 0.000 0.802 42 L CB 0.114 42.353 42.059 0.299 0.000 0.947 42 L HN 0.439 nan 8.230 nan 0.000 0.453 43 M N -0.207 119.437 119.600 0.074 0.000 2.373 43 M HA 0.296 4.776 4.480 -0.000 0.000 0.290 43 M C -2.475 173.533 176.300 -0.487 0.000 1.143 43 M CA -0.311 54.909 55.300 -0.132 0.000 0.949 43 M CB 2.301 34.929 32.600 0.047 0.000 1.756 43 M HN -0.198 nan 8.290 nan 0.000 0.494 44 D N 2.189 121.996 120.400 -0.989 0.000 2.855 44 D HA 0.335 4.975 4.640 -0.000 0.000 0.241 44 D C 0.860 176.895 176.300 -0.441 0.000 1.277 44 D CA 0.251 53.743 54.000 -0.846 0.000 0.918 44 D CB 1.961 41.873 40.800 -1.481 0.000 1.462 44 D HN 0.773 nan 8.370 nan 0.000 0.559 45 T N 1.289 115.782 114.554 -0.103 0.000 2.803 45 T HA -0.185 4.165 4.350 -0.000 0.000 0.269 45 T C 1.484 176.170 174.700 -0.024 0.000 1.052 45 T CA 1.051 63.147 62.100 -0.008 0.000 1.136 45 T CB -0.045 68.823 68.868 0.000 0.000 0.864 45 T HN 0.342 nan 8.240 nan 0.000 0.467 46 K N -0.300 120.064 120.400 -0.059 0.000 2.442 46 K HA -0.004 4.316 4.320 -0.000 0.000 0.198 46 K C 1.679 178.389 176.600 0.183 0.000 1.044 46 K CA 0.821 57.125 56.287 0.029 0.000 0.948 46 K CB -0.136 32.379 32.500 0.024 0.000 0.762 46 K HN 0.466 nan 8.250 nan 0.000 0.472 47 W N 0.758 122.092 121.300 0.057 0.000 2.595 47 W HA -0.009 4.651 4.660 -0.000 0.000 0.257 47 W C 0.232 176.775 176.519 0.039 0.000 1.267 47 W CA -0.005 57.372 57.345 0.053 0.000 1.300 47 W CB -0.602 28.901 29.460 0.073 0.000 1.120 47 W HN -0.286 nan 8.180 nan 0.000 0.618 48 V N 1.803 121.859 119.914 0.236 0.000 2.432 48 V HA 0.126 4.246 4.120 -0.000 0.000 0.275 48 V C 1.290 177.426 176.094 0.070 0.000 1.043 48 V CA 0.611 62.994 62.300 0.138 0.000 0.925 48 V CB 1.170 33.042 31.823 0.082 0.000 0.985 48 V HN 0.120 nan 8.190 nan 0.000 0.466 49 T N -0.730 113.859 114.554 0.059 0.000 2.990 49 T HA 0.017 4.367 4.350 -0.000 0.000 0.250 49 T C 1.447 176.151 174.700 0.006 0.000 1.041 49 T CA 0.562 62.679 62.100 0.029 0.000 1.010 49 T CB 0.279 69.167 68.868 0.035 0.000 1.003 49 T HN 0.659 nan 8.240 nan 0.000 0.499 50 S N 2.203 117.910 115.700 0.012 0.000 2.400 50 S HA 0.305 4.775 4.470 -0.000 0.000 0.170 50 S C 0.432 175.016 174.600 -0.026 0.000 0.917 50 S CA -0.193 58.007 58.200 0.001 0.000 1.028 50 S CB -0.282 62.930 63.200 0.021 0.000 0.810 50 S HN 0.822 nan 8.310 nan 0.000 0.504 51 E N -0.423 119.764 120.200 -0.022 0.000 2.407 51 E HA 0.420 4.770 4.350 -0.000 0.000 0.279 51 E C 0.009 176.577 176.600 -0.054 0.000 1.012 51 E CA -0.714 55.647 56.400 -0.064 0.000 0.800 51 E CB 0.928 30.596 29.700 -0.055 0.000 1.276 51 E HN 0.262 nan 8.360 nan 0.000 0.452 52 L N 1.064 122.195 121.223 -0.153 0.000 2.095 52 L HA 0.119 4.459 4.340 -0.000 0.000 0.204 52 L C 1.203 178.077 176.870 0.007 0.000 1.080 52 L CA 1.038 55.740 54.840 -0.230 0.000 0.759 52 L CB -0.473 41.127 42.059 -0.765 0.000 0.914 52 L HN 0.947 nan 8.230 nan 0.000 0.439 53 A N -0.636 122.229 122.820 0.074 0.000 2.519 53 A HA -0.190 4.130 4.320 -0.000 0.000 0.297 53 A C -0.050 177.773 177.584 0.399 0.000 1.472 53 A CA 0.316 52.478 52.037 0.210 0.000 0.739 53 A CB -2.238 16.858 19.000 0.161 0.000 1.096 53 A HN 0.351 nan 8.150 nan 0.000 0.414 54 W N -0.458 120.986 121.300 0.241 0.000 2.116 54 W HA 0.601 5.261 4.660 0.000 0.000 0.374 54 W C 0.747 177.327 176.519 0.102 0.000 1.445 54 W CA -0.136 57.286 57.345 0.128 0.000 1.582 54 W CB 0.081 29.536 29.460 -0.008 0.000 1.263 54 W HN 0.414 nan 8.180 nan 0.000 0.683 55 T N 1.506 116.219 114.554 0.265 0.000 2.749 55 T HA 0.383 4.733 4.350 -0.000 0.000 0.287 55 T C -0.358 174.473 174.700 0.218 0.000 0.970 55 T CA -0.407 61.818 62.100 0.207 0.000 0.980 55 T CB 0.772 69.722 68.868 0.137 0.000 0.924 55 T HN 0.132 nan 8.240 nan 0.000 0.456 56 S N 2.441 118.260 115.700 0.199 0.000 2.451 56 S HA 0.427 4.897 4.470 -0.000 0.000 0.301 56 S C -0.703 173.963 174.600 0.110 0.000 1.116 56 S CA -0.700 57.599 58.200 0.166 0.000 1.093 56 S CB 0.514 63.859 63.200 0.241 0.000 1.017 56 S HN 0.831 nan 8.310 nan 0.000 0.482 57 H N 3.867 122.836 119.070 -0.169 0.000 3.013 57 H HA 0.485 5.041 4.556 -0.000 0.000 0.326 57 H C -2.850 172.398 175.328 -0.133 0.000 0.973 57 H CA -1.528 54.362 56.048 -0.262 0.000 1.369 57 H CB 1.340 30.683 29.762 -0.699 0.000 1.598 57 H HN 0.328 nan 8.280 nan 0.000 0.518 58 P HA 0.208 nan 4.420 nan 0.000 0.282 58 P C 0.743 178.012 177.300 -0.051 0.000 1.287 58 P CA 0.070 62.999 63.100 -0.286 0.000 0.792 58 P CB 0.690 32.239 31.700 -0.251 0.000 1.163 59 E N -0.237 119.956 120.200 -0.011 0.000 2.204 59 E HA -0.140 4.210 4.350 -0.000 0.000 0.194 59 E C 1.758 178.387 176.600 0.049 0.000 0.989 59 E CA 1.858 58.289 56.400 0.051 0.000 0.824 59 E CB -1.452 28.276 29.700 0.048 0.000 0.756 59 E HN 0.570 nan 8.360 nan 0.000 0.477 60 S N -1.135 114.571 115.700 0.010 0.000 2.607 60 S HA 0.329 4.799 4.470 -0.000 0.000 0.224 60 S C 1.763 176.357 174.600 -0.010 0.000 0.969 60 S CA 0.401 58.601 58.200 0.000 0.000 0.927 60 S CB 0.240 63.429 63.200 -0.018 0.000 0.772 60 S HN 0.628 nan 8.310 nan 0.000 0.533 61 G N 0.895 109.700 108.800 0.009 0.000 2.964 61 G HA2 0.345 4.305 3.960 -0.000 0.000 0.191 61 G HA3 0.345 4.305 3.960 -0.000 0.000 0.191 61 G C -0.553 174.352 174.900 0.008 0.000 1.978 61 G CA -0.996 44.083 45.100 -0.035 0.000 0.861 61 G HN 0.528 nan 8.290 nan 0.000 0.584 62 W N 2.476 123.804 121.300 0.046 0.000 2.322 62 W HA 0.412 5.072 4.660 -0.000 0.000 0.328 62 W C 0.573 177.232 176.519 0.234 0.000 1.395 62 W CA -0.019 57.403 57.345 0.127 0.000 1.267 62 W CB 0.170 29.679 29.460 0.083 0.000 1.259 62 W HN 0.459 nan 8.180 nan 0.000 0.560 63 E N 1.375 121.853 120.200 0.463 0.000 2.266 63 E HA 0.358 4.708 4.350 -0.000 0.000 0.268 63 E C -1.144 175.453 176.600 -0.005 0.000 0.879 63 E CA -1.161 55.400 56.400 0.268 0.000 0.762 63 E CB 1.857 31.616 29.700 0.098 0.000 1.199 63 E HN 0.465 nan 8.360 nan 0.000 0.422 64 E N 2.126 122.108 120.200 -0.363 0.000 2.338 64 E HA 0.318 4.668 4.350 -0.000 0.000 0.272 64 E C -1.179 175.182 176.600 -0.398 0.000 1.029 64 E CA -0.585 55.297 56.400 -0.865 0.000 0.872 64 E CB 1.175 30.380 29.700 -0.826 0.000 1.015 64 E HN 0.382 nan 8.360 nan 0.000 0.417 65 V N 3.015 122.705 119.914 -0.373 0.000 2.888 65 V HA 0.117 4.237 4.120 -0.000 0.000 0.309 65 V C -0.304 175.640 176.094 -0.250 0.000 1.114 65 V CA -0.991 61.169 62.300 -0.233 0.000 0.940 65 V CB 1.982 33.712 31.823 -0.155 0.000 1.021 65 V HN 0.741 nan 8.190 nan 0.000 0.426 66 S N 2.448 118.014 115.700 -0.223 0.000 2.571 66 S HA 0.460 4.930 4.470 -0.000 0.000 0.297 66 S C 0.408 174.788 174.600 -0.368 0.000 1.234 66 S CA 0.670 58.712 58.200 -0.262 0.000 1.120 66 S CB -0.505 62.569 63.200 -0.211 0.000 0.923 66 S HN 1.224 nan 8.310 nan 0.000 0.504 67 G N 3.488 112.026 108.800 -0.437 0.000 3.222 67 G HA2 0.704 4.664 3.960 -0.000 0.000 0.263 67 G HA3 0.704 4.664 3.960 -0.000 0.000 0.263 67 G C -1.918 172.534 174.900 -0.747 0.000 1.312 67 G CA -0.641 44.130 45.100 -0.547 0.000 0.934 67 G HN 0.641 nan 8.290 nan 0.000 0.577 68 Y N -0.109 120.170 120.300 -0.036 0.000 2.553 68 Y HA 0.464 5.014 4.550 -0.000 0.000 0.347 68 Y C -0.252 175.633 175.900 -0.026 0.000 1.019 68 Y CA -1.060 57.023 58.100 -0.030 0.000 1.032 68 Y CB 2.126 40.566 38.460 -0.032 0.000 1.284 68 Y HN 0.718 nan 8.280 nan 0.000 0.466 69 D N -0.405 120.083 120.400 0.146 0.000 2.539 69 D HA 0.195 4.835 4.640 -0.000 0.000 0.276 69 D C 0.422 176.759 176.300 0.062 0.000 1.206 69 D CA -0.493 53.554 54.000 0.078 0.000 1.081 69 D CB 0.533 41.364 40.800 0.052 0.000 1.142 69 D HN 0.547 nan 8.370 nan 0.000 0.595 70 E N -0.610 119.606 120.200 0.026 0.000 2.160 70 E HA -0.081 4.269 4.350 -0.000 0.000 0.195 70 E C 1.636 178.233 176.600 -0.004 0.000 0.991 70 E CA 1.845 58.246 56.400 0.001 0.000 0.810 70 E CB -0.397 29.299 29.700 -0.007 0.000 0.742 70 E HN 0.525 nan 8.360 nan 0.000 0.466 71 A N 0.045 122.872 122.820 0.011 0.000 2.251 71 A HA 0.119 4.439 4.320 -0.000 0.000 0.209 71 A C 0.594 178.180 177.584 0.003 0.000 1.187 71 A CA 0.240 52.280 52.037 0.005 0.000 0.823 71 A CB -0.008 19.001 19.000 0.015 0.000 0.846 71 A HN 0.124 nan 8.150 nan 0.000 0.486 72 M N -1.321 118.288 119.600 0.015 0.000 2.872 72 M HA -0.186 4.293 4.480 -0.000 0.000 0.200 72 M C -0.507 175.862 176.300 0.116 0.000 0.582 72 M CA 0.345 55.651 55.300 0.010 0.000 0.706 72 M CB -2.996 29.523 32.600 -0.135 0.000 2.560 72 M HN 0.636 nan 8.290 nan 0.000 0.476 73 N N 2.794 121.563 118.700 0.114 0.000 2.454 73 N HA 0.215 4.954 4.740 -0.000 0.000 0.260 73 N C -2.140 173.474 175.510 0.173 0.000 1.218 73 N CA -0.832 52.288 53.050 0.118 0.000 0.904 73 N CB 0.447 38.981 38.487 0.078 0.000 1.065 73 N HN 0.179 nan 8.380 nan 0.000 0.462 74 P HA 0.076 nan 4.420 nan 0.000 0.271 74 P C -0.644 176.635 177.300 -0.034 0.000 1.233 74 P CA 0.272 63.395 63.100 0.040 0.000 0.764 74 P CB 0.212 31.936 31.700 0.040 0.000 0.825 75 I N 0.291 120.794 120.570 -0.111 0.000 3.074 75 I HA 0.621 4.791 4.170 -0.000 0.000 0.310 75 I C -0.357 175.665 176.117 -0.159 0.000 1.153 75 I CA -1.831 59.415 61.300 -0.091 0.000 0.993 75 I CB 2.082 40.055 38.000 -0.045 0.000 1.237 75 I HN -0.101 nan 8.210 nan 0.000 0.443 76 R N 2.530 122.937 120.500 -0.155 0.000 2.267 76 R HA 0.451 4.791 4.340 -0.000 0.000 0.319 76 R C -0.194 175.961 176.300 -0.241 0.000 1.067 76 R CA -0.320 55.643 56.100 -0.229 0.000 0.936 76 R CB 0.467 30.613 30.300 -0.256 0.000 1.006 76 R HN 0.922 nan 8.270 nan 0.000 0.452 77 T N -0.840 113.554 114.554 -0.267 0.000 2.926 77 T HA 0.599 4.949 4.350 -0.000 0.000 0.289 77 T C -0.653 173.880 174.700 -0.279 0.000 1.054 77 T CA -0.662 61.325 62.100 -0.187 0.000 1.015 77 T CB 1.304 70.108 68.868 -0.107 0.000 1.167 77 T HN 0.383 nan 8.240 nan 0.000 0.526 78 Y N 1.015 121.277 120.300 -0.062 0.000 2.393 78 Y HA 0.502 5.052 4.550 0.000 0.000 0.341 78 Y C 0.291 176.302 175.900 0.185 0.000 0.988 78 Y CA -0.604 57.538 58.100 0.070 0.000 1.078 78 Y CB 2.098 40.607 38.460 0.082 0.000 1.203 78 Y HN 0.853 nan 8.280 nan 0.000 0.453 79 Q N 1.830 121.811 119.800 0.302 0.000 2.413 79 Q HA 0.864 5.204 4.340 -0.000 0.000 0.276 79 Q C -2.163 173.842 176.000 0.007 0.000 1.099 79 Q CA -1.169 54.717 55.803 0.139 0.000 0.814 79 Q CB 2.976 31.739 28.738 0.041 0.000 1.379 79 Q HN 0.505 nan 8.270 nan 0.000 0.436 80 V N 1.095 120.850 119.914 -0.266 0.000 2.851 80 V HA 0.610 4.730 4.120 -0.000 0.000 0.307 80 V C -1.832 174.071 176.094 -0.318 0.000 1.129 80 V CA -0.380 61.653 62.300 -0.445 0.000 0.932 80 V CB 2.068 33.234 31.823 -1.095 0.000 1.024 80 V HN 1.065 nan 8.190 nan 0.000 0.426 81 c N 6.334 124.803 118.600 -0.220 0.000 2.996 81 c HA 0.425 4.995 4.570 -0.000 0.000 0.221 81 c C -0.206 173.814 174.090 -0.118 0.000 1.122 81 c CA -0.606 55.633 56.329 -0.151 0.000 1.040 81 c CB -0.827 41.627 42.510 -0.093 0.000 1.804 81 c HN 0.869 nan 8.230 nan 0.000 0.659 82 N N 1.522 120.142 118.700 -0.133 0.000 3.052 82 N HA 0.085 4.825 4.740 -0.000 0.000 0.302 82 N C 1.050 176.513 175.510 -0.078 0.000 1.332 82 N CA 0.093 53.086 53.050 -0.094 0.000 1.129 82 N CB 1.196 39.626 38.487 -0.095 0.000 1.436 82 N HN 0.574 nan 8.380 nan 0.000 0.536 83 V N 0.378 120.249 119.914 -0.072 0.000 2.809 83 V HA -0.029 4.091 4.120 -0.000 0.000 0.256 83 V C 1.698 177.764 176.094 -0.046 0.000 1.080 83 V CA 1.451 63.714 62.300 -0.063 0.000 1.102 83 V CB -0.064 31.720 31.823 -0.064 0.000 0.705 83 V HN 0.338 nan 8.190 nan 0.000 0.475 84 R N -0.305 120.171 120.500 -0.040 0.000 2.317 84 R HA 0.187 4.527 4.340 -0.000 0.000 0.208 84 R C 0.332 176.616 176.300 -0.027 0.000 0.914 84 R CA -0.046 56.036 56.100 -0.030 0.000 1.060 84 R CB 0.278 30.563 30.300 -0.025 0.000 1.015 84 R HN 0.567 nan 8.270 nan 0.000 0.498 85 E N 0.991 121.171 120.200 -0.032 0.000 2.277 85 E HA 0.094 4.444 4.350 -0.000 0.000 0.274 85 E C -0.196 176.390 176.600 -0.024 0.000 1.022 85 E CA -0.377 56.007 56.400 -0.027 0.000 0.853 85 E CB 1.437 31.118 29.700 -0.032 0.000 1.086 85 E HN 0.047 nan 8.360 nan 0.000 0.397 86 S N 1.062 116.752 115.700 -0.017 0.000 2.645 86 S HA 0.174 4.643 4.470 -0.000 0.000 0.266 86 S C 0.197 174.793 174.600 -0.007 0.000 1.258 86 S CA -0.520 57.673 58.200 -0.011 0.000 0.990 86 S CB 1.107 64.303 63.200 -0.007 0.000 0.967 86 S HN 0.523 nan 8.310 nan 0.000 0.556 87 S N 0.533 116.233 115.700 0.000 0.000 3.614 87 S HA -0.125 4.345 4.470 -0.000 0.000 0.360 87 S C -0.170 174.438 174.600 0.013 0.000 1.023 87 S CA 0.576 58.782 58.200 0.011 0.000 1.114 87 S CB -1.565 61.643 63.200 0.014 0.000 0.907 87 S HN 0.734 nan 8.310 nan 0.000 0.470 88 Q N 1.350 121.151 119.800 0.001 0.000 2.313 88 Q HA 0.378 4.718 4.340 -0.000 0.000 0.266 88 Q C 0.428 176.443 176.000 0.025 0.000 0.989 88 Q CA 0.311 56.109 55.803 -0.008 0.000 0.890 88 Q CB 0.529 29.240 28.738 -0.046 0.000 1.200 88 Q HN 0.473 nan 8.270 nan 0.000 0.396 89 N N 3.080 121.815 118.700 0.058 0.000 2.751 89 N HA 0.101 4.841 4.740 -0.000 0.000 0.234 89 N C -1.683 173.955 175.510 0.213 0.000 1.403 89 N CA -0.206 52.933 53.050 0.149 0.000 0.747 89 N CB 0.389 39.018 38.487 0.236 0.000 1.326 89 N HN 0.305 nan 8.380 nan 0.000 0.532 90 N N 1.563 120.316 118.700 0.089 0.000 2.444 90 N HA 0.305 5.045 4.740 -0.000 0.000 0.262 90 N C -0.862 174.822 175.510 0.290 0.000 0.974 90 N CA -0.094 53.041 53.050 0.142 0.000 0.933 90 N CB 0.836 39.279 38.487 -0.074 0.000 1.137 90 N HN 0.318 nan 8.380 nan 0.000 0.498 91 W N 1.636 122.957 121.300 0.034 0.000 2.647 91 W HA 0.616 5.276 4.660 -0.000 0.000 0.353 91 W C -0.241 176.107 176.519 -0.285 0.000 1.080 91 W CA -0.720 56.486 57.345 -0.232 0.000 1.208 91 W CB 1.020 29.885 29.460 -0.992 0.000 1.396 91 W HN 0.192 nan 8.180 nan 0.000 0.573 92 L N 2.616 123.798 121.223 -0.069 0.000 2.464 92 L HA 0.573 4.913 4.340 -0.000 0.000 0.266 92 L C -0.964 175.952 176.870 0.076 0.000 0.965 92 L CA -1.106 53.648 54.840 -0.143 0.000 0.833 92 L CB 1.730 43.321 42.059 -0.779 0.000 1.296 92 L HN 0.496 nan 8.230 nan 0.000 0.405 93 R N 2.392 122.948 120.500 0.092 0.000 2.480 93 R HA 0.657 4.997 4.340 -0.000 0.000 0.306 93 R C -0.305 175.758 176.300 -0.394 0.000 0.958 93 R CA -0.068 55.939 56.100 -0.155 0.000 0.861 93 R CB 1.437 31.534 30.300 -0.340 0.000 1.171 93 R HN 0.875 nan 8.270 nan 0.000 0.445 94 T N 0.858 114.995 114.554 -0.694 0.000 2.689 94 T HA 0.340 4.690 4.350 -0.000 0.000 0.308 94 T C 0.869 175.333 174.700 -0.393 0.000 1.021 94 T CA -0.297 61.007 62.100 -1.326 0.000 0.973 94 T CB 0.688 68.942 68.868 -1.023 0.000 1.113 94 T HN 0.615 nan 8.240 nan 0.000 0.522 95 G N -0.724 107.968 108.800 -0.180 0.000 2.634 95 G HA2 0.423 4.383 3.960 -0.000 0.000 0.255 95 G HA3 0.423 4.383 3.960 -0.000 0.000 0.255 95 G C -0.819 174.097 174.900 0.027 0.000 1.205 95 G CA -0.840 44.346 45.100 0.143 0.000 0.884 95 G HN 0.660 nan 8.290 nan 0.000 0.549 96 F N -0.066 119.720 119.950 -0.273 0.000 2.484 96 F HA 0.465 4.992 4.527 -0.000 0.000 0.360 96 F C 0.314 175.722 175.800 -0.653 0.000 1.101 96 F CA -0.827 56.665 58.000 -0.846 0.000 1.251 96 F CB 0.531 39.020 39.000 -0.852 0.000 1.132 96 F HN 0.116 nan 8.300 nan 0.000 0.570 97 I N 6.313 125.999 120.570 -1.474 0.000 2.382 97 I HA 0.141 4.311 4.170 -0.000 0.000 0.286 97 I C -1.155 174.124 176.117 -1.396 0.000 1.002 97 I CA -0.572 60.020 61.300 -1.179 0.000 1.135 97 I CB 0.765 38.036 38.000 -1.216 0.000 1.288 97 I HN 0.540 nan 8.210 nan 0.000 0.448 98 W N 5.694 126.589 121.300 -0.674 0.000 2.253 98 W HA 0.217 4.877 4.660 -0.000 0.000 0.322 98 W C 1.462 177.821 176.519 -0.268 0.000 1.342 98 W CA -0.429 56.661 57.345 -0.425 0.000 1.218 98 W CB 0.438 29.809 29.460 -0.149 0.000 1.205 98 W HN 0.514 nan 8.180 nan 0.000 0.551 99 R N 2.023 122.535 120.500 0.021 0.000 2.362 99 R HA 0.373 4.713 4.340 -0.000 0.000 0.227 99 R C 0.806 177.102 176.300 -0.006 0.000 0.905 99 R CA -0.170 55.954 56.100 0.040 0.000 1.067 99 R CB 0.111 30.471 30.300 0.100 0.000 1.078 99 R HN 0.545 nan 8.270 nan 0.000 0.516 100 R N 0.389 120.925 120.500 0.061 0.000 3.934 100 R HA -0.237 4.103 4.340 -0.000 0.000 0.384 100 R C -0.356 175.933 176.300 -0.018 0.000 0.241 100 R CA 1.937 58.046 56.100 0.015 0.000 1.241 100 R CB -1.553 28.724 30.300 -0.039 0.000 0.999 100 R HN 0.580 nan 8.270 nan 0.000 0.562 101 D N 0.772 121.126 120.400 -0.076 0.000 2.462 101 D HA 0.234 4.874 4.640 -0.000 0.000 0.221 101 D C -0.203 176.013 176.300 -0.140 0.000 1.173 101 D CA -0.287 53.669 54.000 -0.073 0.000 0.831 101 D CB 0.360 41.136 40.800 -0.039 0.000 1.001 101 D HN 0.186 nan 8.370 nan 0.000 0.499 102 V N 1.446 121.207 119.914 -0.254 0.000 2.617 102 V HA -0.062 4.058 4.120 -0.000 0.000 0.304 102 V C 1.548 177.509 176.094 -0.221 0.000 1.040 102 V CA 0.477 62.560 62.300 -0.362 0.000 1.149 102 V CB 1.125 32.602 31.823 -0.577 0.000 0.914 102 V HN 0.207 nan 8.190 nan 0.000 0.487 103 Q N 4.195 123.884 119.800 -0.186 0.000 2.178 103 Q HA 0.128 4.468 4.340 -0.000 0.000 0.195 103 Q C 1.297 177.146 176.000 -0.252 0.000 0.960 103 Q CA 0.490 56.194 55.803 -0.166 0.000 0.843 103 Q CB 0.326 29.000 28.738 -0.107 0.000 0.927 103 Q HN 0.705 nan 8.270 nan 0.000 0.487 104 R N 0.671 121.012 120.500 -0.264 0.000 2.338 104 R HA 0.465 4.804 4.340 -0.000 0.000 0.317 104 R C -1.643 174.342 176.300 -0.525 0.000 0.968 104 R CA -0.388 55.457 56.100 -0.425 0.000 0.849 104 R CB 1.539 31.635 30.300 -0.341 0.000 1.128 104 R HN 0.067 nan 8.270 nan 0.000 0.448 105 V N 5.531 124.893 119.914 -0.919 0.000 2.483 105 V HA 0.371 4.491 4.120 -0.000 0.000 0.295 105 V C -0.838 174.599 176.094 -1.095 0.000 1.035 105 V CA -0.594 61.146 62.300 -0.933 0.000 0.896 105 V CB 1.405 32.445 31.823 -1.305 0.000 0.986 105 V HN 0.666 nan 8.190 nan 0.000 0.447 106 Y N 2.609 122.432 120.300 -0.796 0.000 2.387 106 Y HA 0.658 5.208 4.550 -0.000 0.000 0.330 106 Y C 0.081 175.634 175.900 -0.579 0.000 1.133 106 Y CA -0.821 56.789 58.100 -0.817 0.000 1.152 106 Y CB 1.927 39.573 38.460 -1.357 0.000 1.215 106 Y HN 0.316 nan 8.280 nan 0.000 0.466 107 V N 2.604 122.496 119.914 -0.036 0.000 2.444 107 V HA 0.244 4.364 4.120 -0.000 0.000 0.294 107 V C -0.548 175.742 176.094 0.327 0.000 1.022 107 V CA -1.091 61.331 62.300 0.203 0.000 0.850 107 V CB 1.559 33.544 31.823 0.271 0.000 0.992 107 V HN 0.749 nan 8.190 nan 0.000 0.426 108 E N 5.180 125.644 120.200 0.441 0.000 2.156 108 E HA 0.610 4.960 4.350 -0.000 0.000 0.279 108 E C -1.561 175.249 176.600 0.351 0.000 0.965 108 E CA -0.533 56.105 56.400 0.397 0.000 0.789 108 E CB 1.248 31.174 29.700 0.378 0.000 1.098 108 E HN 0.608 nan 8.360 nan 0.000 0.397 109 L N 4.339 125.788 121.223 0.376 0.000 2.341 109 L HA 0.515 4.855 4.340 -0.000 0.000 0.278 109 L C -0.289 176.862 176.870 0.468 0.000 1.005 109 L CA -0.809 54.298 54.840 0.445 0.000 0.818 109 L CB 1.815 44.204 42.059 0.550 0.000 1.259 109 L HN 0.370 nan 8.230 nan 0.000 0.418 110 K N 4.035 124.665 120.400 0.383 0.000 2.292 110 K HA 0.753 5.073 4.320 -0.000 0.000 0.257 110 K C -1.280 175.530 176.600 0.350 0.000 0.940 110 K CA -0.494 55.951 56.287 0.264 0.000 0.811 110 K CB 2.066 34.643 32.500 0.129 0.000 1.120 110 K HN 0.449 nan 8.250 nan 0.000 0.428 111 F N -1.620 118.411 119.950 0.135 0.000 2.713 111 F HA 0.533 5.060 4.527 -0.000 0.000 0.311 111 F C -0.914 174.971 175.800 0.142 0.000 1.141 111 F CA -1.053 57.018 58.000 0.118 0.000 0.939 111 F CB 1.324 40.406 39.000 0.136 0.000 1.325 111 F HN 0.386 nan 8.300 nan 0.000 0.453 112 T N -0.386 114.340 114.554 0.287 0.000 2.907 112 T HA 0.852 5.202 4.350 -0.000 0.000 0.292 112 T C -1.535 173.440 174.700 0.458 0.000 1.043 112 T CA -0.883 61.392 62.100 0.292 0.000 1.003 112 T CB 1.754 70.759 68.868 0.229 0.000 1.084 112 T HN 0.849 nan 8.240 nan 0.000 0.483 113 V N 1.607 121.800 119.914 0.466 0.000 2.733 113 V HA 0.643 4.763 4.120 -0.000 0.000 0.306 113 V C -0.368 175.626 176.094 -0.167 0.000 1.084 113 V CA -1.055 61.387 62.300 0.236 0.000 0.905 113 V CB 2.063 34.058 31.823 0.286 0.000 1.010 113 V HN 1.045 nan 8.190 nan 0.000 0.424 114 R N 2.982 123.259 120.500 -0.371 0.000 2.265 114 R HA 0.306 4.646 4.340 -0.000 0.000 0.314 114 R C -0.124 175.963 176.300 -0.355 0.000 1.053 114 R CA -0.196 55.465 56.100 -0.731 0.000 0.931 114 R CB 0.664 30.641 30.300 -0.538 0.000 1.024 114 R HN 0.777 nan 8.270 nan 0.000 0.457 115 D N 3.488 123.682 120.400 -0.343 0.000 2.450 115 D HA -0.058 4.582 4.640 -0.000 0.000 0.247 115 D C 0.503 176.727 176.300 -0.126 0.000 1.162 115 D CA 0.007 53.908 54.000 -0.164 0.000 0.879 115 D CB 0.761 41.483 40.800 -0.130 0.000 1.163 115 D HN 0.626 nan 8.370 nan 0.000 0.472 116 c N 3.644 122.198 118.600 -0.078 0.000 2.413 116 c HA -0.139 4.431 4.570 -0.000 0.000 0.276 116 c C 2.320 176.380 174.090 -0.050 0.000 1.248 116 c CA 0.482 56.776 56.329 -0.059 0.000 1.742 116 c CB -1.269 41.219 42.510 -0.037 0.000 2.017 116 c HN 0.744 nan 8.230 nan 0.000 0.481 117 N N 0.988 119.663 118.700 -0.042 0.000 2.184 117 N HA -0.166 4.574 4.740 -0.000 0.000 0.190 117 N C 1.574 177.063 175.510 -0.035 0.000 1.011 117 N CA 1.732 54.763 53.050 -0.032 0.000 0.867 117 N CB -0.131 38.341 38.487 -0.024 0.000 0.993 117 N HN 0.681 nan 8.380 nan 0.000 0.433 118 S N -0.190 115.479 115.700 -0.052 0.000 2.556 118 S HA 0.198 4.668 4.470 -0.000 0.000 0.216 118 S C 0.485 175.056 174.600 -0.047 0.000 0.970 118 S CA -0.320 57.851 58.200 -0.048 0.000 0.912 118 S CB 0.017 63.178 63.200 -0.065 0.000 0.790 118 S HN 0.121 nan 8.310 nan 0.000 0.504 119 I N 3.437 123.976 120.570 -0.052 0.000 2.315 119 I HA 0.386 4.556 4.170 -0.000 0.000 0.291 119 I C -2.585 173.514 176.117 -0.029 0.000 1.006 119 I CA -2.636 58.639 61.300 -0.043 0.000 1.265 119 I CB 1.092 39.061 38.000 -0.053 0.000 1.387 119 I HN -0.035 nan 8.210 nan 0.000 0.475 120 P HA 0.081 nan 4.420 nan 0.000 0.271 120 P C -0.641 176.649 177.300 -0.017 0.000 1.216 120 P CA -0.115 62.975 63.100 -0.016 0.000 0.776 120 P CB 0.290 31.983 31.700 -0.011 0.000 0.881 121 N N 0.520 119.211 118.700 -0.015 0.000 2.671 121 N HA -0.181 4.559 4.740 -0.000 0.000 0.261 121 N C -0.167 175.333 175.510 -0.017 0.000 1.053 121 N CA 0.817 53.859 53.050 -0.014 0.000 0.732 121 N CB -1.580 36.901 38.487 -0.011 0.000 0.887 121 N HN 0.399 nan 8.380 nan 0.000 0.546 122 I N -1.926 118.633 120.570 -0.019 0.000 2.707 122 I HA 0.703 4.873 4.170 -0.000 0.000 0.309 122 I C -1.522 174.584 176.117 -0.018 0.000 1.001 122 I CA -2.097 59.190 61.300 -0.022 0.000 1.129 122 I CB 0.433 38.416 38.000 -0.028 0.000 1.308 122 I HN -0.088 nan 8.210 nan 0.000 0.466 123 P HA 0.220 nan 4.420 nan 0.000 0.276 123 P C 0.833 178.125 177.300 -0.013 0.000 1.261 123 P CA -0.395 62.697 63.100 -0.014 0.000 0.800 123 P CB 0.785 32.477 31.700 -0.013 0.000 1.066 124 G N 0.422 109.216 108.800 -0.009 0.000 2.479 124 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.220 124 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.220 124 G C 1.325 176.220 174.900 -0.007 0.000 1.115 124 G CA 0.902 45.998 45.100 -0.008 0.000 0.757 124 G HN 0.639 nan 8.290 nan 0.000 0.560 125 S N -1.076 114.619 115.700 -0.008 0.000 2.603 125 S HA 0.011 4.481 4.470 -0.000 0.000 0.229 125 S C 1.213 175.806 174.600 -0.012 0.000 0.972 125 S CA -0.032 58.163 58.200 -0.007 0.000 0.935 125 S CB -0.930 62.267 63.200 -0.006 0.000 0.769 125 S HN 0.324 nan 8.310 nan 0.000 0.536 126 c N 3.161 121.752 118.600 -0.016 0.000 2.596 126 c HA 0.294 4.864 4.570 -0.000 0.000 0.414 126 c C 0.428 174.509 174.090 -0.014 0.000 1.396 126 c CA -0.210 56.106 56.329 -0.022 0.000 1.698 126 c CB -0.755 41.739 42.510 -0.027 0.000 2.572 126 c HN 0.517 nan 8.230 nan 0.000 0.604 127 K N 4.011 124.403 120.400 -0.014 0.000 2.281 127 K HA 0.365 4.685 4.320 -0.000 0.000 0.242 127 K C -0.160 176.447 176.600 0.012 0.000 0.971 127 K CA -0.469 55.820 56.287 0.003 0.000 0.834 127 K CB 1.798 34.304 32.500 0.011 0.000 1.181 127 K HN 0.652 nan 8.250 nan 0.000 0.435 128 E N 0.665 120.886 120.200 0.036 0.000 2.812 128 E HA 0.048 4.398 4.350 -0.000 0.000 0.211 128 E C -0.648 176.027 176.600 0.124 0.000 0.986 128 E CA -0.068 56.371 56.400 0.066 0.000 1.119 128 E CB 1.245 30.974 29.700 0.049 0.000 1.046 128 E HN 0.684 nan 8.360 nan 0.000 0.474 129 T N -1.956 112.668 114.554 0.116 0.000 2.838 129 T HA 0.729 5.079 4.350 -0.000 0.000 0.292 129 T C -0.651 174.173 174.700 0.207 0.000 1.113 129 T CA -0.933 61.236 62.100 0.116 0.000 1.008 129 T CB 1.503 70.377 68.868 0.009 0.000 1.259 129 T HN 0.099 nan 8.240 nan 0.000 0.520 130 F N -1.150 118.780 119.950 -0.034 0.000 2.662 130 F HA 0.795 5.322 4.527 0.000 0.000 0.312 130 F C -1.442 174.363 175.800 0.008 0.000 1.113 130 F CA -1.296 56.718 58.000 0.022 0.000 0.951 130 F CB 1.199 40.270 39.000 0.119 0.000 1.344 130 F HN 0.474 nan 8.300 nan 0.000 0.462 131 N N 1.684 120.425 118.700 0.069 0.000 2.405 131 N HA 0.543 5.283 4.740 -0.000 0.000 0.299 131 N C -1.709 173.781 175.510 -0.033 0.000 1.075 131 N CA -0.509 52.463 53.050 -0.131 0.000 0.884 131 N CB 2.275 40.712 38.487 -0.084 0.000 1.194 131 N HN 0.803 nan 8.380 nan 0.000 0.491 132 L N 2.106 123.161 121.223 -0.280 0.000 2.317 132 L HA 0.670 5.010 4.340 -0.000 0.000 0.281 132 L C -1.454 175.155 176.870 -0.436 0.000 1.024 132 L CA -0.197 54.506 54.840 -0.229 0.000 0.810 132 L CB 0.365 42.337 42.059 -0.145 0.000 1.240 132 L HN 0.403 nan 8.230 nan 0.000 0.427 133 F N 3.787 123.578 119.950 -0.266 0.000 2.620 133 F HA 0.652 5.179 4.527 -0.000 0.000 0.320 133 F C -0.779 174.932 175.800 -0.149 0.000 1.069 133 F CA -0.478 57.437 58.000 -0.142 0.000 0.953 133 F CB 1.790 40.818 39.000 0.047 0.000 1.322 133 F HN 0.547 nan 8.300 nan 0.000 0.479 134 Y N -0.404 119.868 120.300 -0.047 0.000 2.609 134 Y HA 0.745 5.295 4.550 -0.000 0.000 0.342 134 Y C -2.119 173.876 175.900 0.159 0.000 1.058 134 Y CA -1.992 56.035 58.100 -0.121 0.000 1.055 134 Y CB 1.607 39.561 38.460 -0.843 0.000 1.292 134 Y HN 0.578 nan 8.280 nan 0.000 0.476 135 Y N 1.187 121.594 120.300 0.178 0.000 2.332 135 Y HA 0.395 4.944 4.550 -0.000 0.000 0.325 135 Y C -1.095 174.962 175.900 0.261 0.000 1.054 135 Y CA -0.836 57.290 58.100 0.044 0.000 1.119 135 Y CB 1.590 39.958 38.460 -0.152 0.000 1.168 135 Y HN 0.820 nan 8.280 nan 0.000 0.439 136 E N 4.067 124.156 120.200 -0.185 0.000 2.331 136 E HA 0.707 5.057 4.350 -0.000 0.000 0.272 136 E C -0.913 175.626 176.600 -0.101 0.000 1.036 136 E CA -0.462 55.945 56.400 0.013 0.000 0.864 136 E CB 1.386 31.096 29.700 0.016 0.000 1.035 136 E HN 0.652 nan 8.360 nan 0.000 0.408 137 A N 2.233 125.154 122.820 0.167 0.000 2.587 137 A HA 0.272 4.592 4.320 -0.000 0.000 0.293 137 A C -0.413 177.243 177.584 0.121 0.000 1.087 137 A CA -0.704 51.414 52.037 0.136 0.000 0.692 137 A CB 1.394 20.520 19.000 0.211 0.000 1.291 137 A HN 0.594 nan 8.150 nan 0.000 0.407 138 D N 0.531 120.953 120.400 0.036 0.000 2.340 138 D HA 0.144 4.784 4.640 -0.000 0.000 0.220 138 D C 0.639 176.950 176.300 0.019 0.000 1.039 138 D CA 1.648 55.687 54.000 0.066 0.000 0.866 138 D CB 0.288 41.124 40.800 0.059 0.000 0.913 138 D HN 0.708 nan 8.370 nan 0.000 0.523 139 S N -1.048 114.503 115.700 -0.248 0.000 2.661 139 S HA 0.140 4.610 4.470 -0.000 0.000 0.268 139 S C -1.085 172.789 174.600 -1.209 0.000 1.162 139 S CA -0.945 56.959 58.200 -0.493 0.000 0.817 139 S CB 1.848 64.984 63.200 -0.106 0.000 1.141 139 S HN -0.214 nan 8.310 nan 0.000 0.477 140 D N 1.631 121.390 120.400 -1.068 0.000 2.545 140 D HA 0.253 4.893 4.640 -0.000 0.000 0.227 140 D C 1.501 177.603 176.300 -0.331 0.000 1.150 140 D CA -0.074 53.389 54.000 -0.895 0.000 1.046 140 D CB -0.028 40.533 40.800 -0.398 0.000 1.098 140 D HN 0.621 nan 8.370 nan 0.000 0.502 141 V N 0.747 120.498 119.914 -0.272 0.000 3.141 141 V HA 0.268 4.388 4.120 -0.000 0.000 0.265 141 V C 0.837 176.849 176.094 -0.137 0.000 1.126 141 V CA 0.612 62.824 62.300 -0.148 0.000 1.141 141 V CB -0.956 30.798 31.823 -0.116 0.000 0.743 141 V HN 0.448 nan 8.190 nan 0.000 0.492 142 A N 0.169 122.920 122.820 -0.115 0.000 2.359 142 A HA 0.739 5.059 4.320 -0.000 0.000 0.303 142 A C -0.109 177.424 177.584 -0.085 0.000 1.066 142 A CA 0.145 52.064 52.037 -0.197 0.000 0.730 142 A CB 1.705 20.419 19.000 -0.475 0.000 1.211 142 A HN 0.389 nan 8.150 nan 0.000 0.439 143 S N 1.446 117.105 115.700 -0.068 0.000 2.655 143 S HA 0.526 4.996 4.470 -0.000 0.000 0.265 143 S C 1.542 176.138 174.600 -0.008 0.000 1.240 143 S CA 0.251 58.449 58.200 -0.003 0.000 0.986 143 S CB 1.021 64.226 63.200 0.008 0.000 0.985 143 S HN 1.768 nan 8.310 nan 0.000 0.562 144 A N 1.466 124.320 122.820 0.057 0.000 1.972 144 A HA 0.016 4.336 4.320 -0.000 0.000 0.219 144 A C 1.993 179.613 177.584 0.061 0.000 1.169 144 A CA 1.929 54.017 52.037 0.085 0.000 0.635 144 A CB -0.915 18.172 19.000 0.145 0.000 0.810 144 A HN 0.806 nan 8.150 nan 0.000 0.446 145 S N 0.021 115.745 115.700 0.039 0.000 2.556 145 S HA 0.176 4.646 4.470 -0.000 0.000 0.216 145 S C 0.682 175.280 174.600 -0.004 0.000 0.970 145 S CA -0.168 58.050 58.200 0.030 0.000 0.912 145 S CB 0.096 63.317 63.200 0.034 0.000 0.790 145 S HN 0.413 nan 8.310 nan 0.000 0.504 146 S N 3.710 119.384 115.700 -0.044 0.000 2.579 146 S HA 0.280 4.750 4.470 -0.000 0.000 0.275 146 S C -2.111 172.424 174.600 -0.108 0.000 1.345 146 S CA -0.856 57.291 58.200 -0.089 0.000 1.031 146 S CB 0.055 63.167 63.200 -0.148 0.000 0.892 146 S HN 0.191 nan 8.310 nan 0.000 0.529 147 P HA 0.044 nan 4.420 nan 0.000 0.269 147 P C 0.381 177.513 177.300 -0.279 0.000 1.211 147 P CA -0.148 62.873 63.100 -0.132 0.000 0.781 147 P CB 0.312 31.956 31.700 -0.093 0.000 0.877 148 F N 0.135 119.705 119.950 -0.633 0.000 2.234 148 F HA 0.126 4.653 4.527 -0.000 0.000 0.296 148 F C 0.603 175.861 175.800 -0.904 0.000 1.089 148 F CA 0.497 57.927 58.000 -0.950 0.000 1.343 148 F CB -0.106 37.950 39.000 -1.573 0.000 1.040 148 F HN 0.276 nan 8.300 nan 0.000 0.498 149 W N 1.596 122.735 121.300 -0.268 0.000 2.251 149 W HA 0.371 5.031 4.660 -0.000 0.000 0.329 149 W C 0.043 176.318 176.519 -0.407 0.000 1.234 149 W CA -1.043 56.134 57.345 -0.279 0.000 1.228 149 W CB 0.420 29.748 29.460 -0.221 0.000 1.135 149 W HN -0.302 nan 8.180 nan 0.000 0.576 150 M N 1.676 121.109 119.600 -0.278 0.000 2.705 150 M HA 0.111 4.591 4.480 -0.000 0.000 0.311 150 M C 1.478 177.648 176.300 -0.217 0.000 1.214 150 M CA -0.803 54.195 55.300 -0.503 0.000 0.920 150 M CB 1.313 33.149 32.600 -1.275 0.000 1.687 150 M HN 0.733 nan 8.290 nan 0.000 0.481 151 E N 0.972 121.094 120.200 -0.129 0.000 2.150 151 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 151 E C -0.235 176.367 176.600 0.003 0.000 0.985 151 E CA 1.007 57.383 56.400 -0.040 0.000 0.814 151 E CB 0.176 29.864 29.700 -0.020 0.000 0.752 151 E HN 0.544 nan 8.360 nan 0.000 0.466 152 N N 1.439 120.195 118.700 0.094 0.000 2.483 152 N HA 0.353 5.093 4.740 -0.000 0.000 0.285 152 N C -2.648 172.946 175.510 0.140 0.000 1.210 152 N CA -2.031 51.081 53.050 0.104 0.000 0.931 152 N CB 1.022 39.541 38.487 0.053 0.000 1.220 152 N HN -0.021 nan 8.380 nan 0.000 0.542 153 P HA 0.194 nan 4.420 nan 0.000 0.279 153 P C -0.628 176.751 177.300 0.132 0.000 1.239 153 P CA -0.038 63.110 63.100 0.080 0.000 0.789 153 P CB 0.113 31.852 31.700 0.065 0.000 0.933 154 Y N 0.557 120.958 120.300 0.168 0.000 2.717 154 Y HA 0.084 4.634 4.550 -0.000 0.000 0.330 154 Y C 0.928 176.962 175.900 0.224 0.000 1.217 154 Y CA 0.376 58.587 58.100 0.184 0.000 1.506 154 Y CB -0.026 38.463 38.460 0.049 0.000 1.268 154 Y HN 0.054 nan 8.280 nan 0.000 0.561 155 V N 5.470 125.435 119.914 0.084 0.000 2.364 155 V HA 0.142 4.262 4.120 -0.000 0.000 0.272 155 V C 0.150 176.193 176.094 -0.085 0.000 1.036 155 V CA -1.413 60.801 62.300 -0.143 0.000 0.880 155 V CB 1.114 32.508 31.823 -0.715 0.000 0.991 155 V HN 0.603 nan 8.190 nan 0.000 0.460 156 K N 3.465 123.817 120.400 -0.080 0.000 2.412 156 K HA 0.207 4.527 4.320 -0.000 0.000 0.281 156 K C 0.560 176.942 176.600 -0.363 0.000 1.027 156 K CA -0.186 55.704 56.287 -0.662 0.000 0.989 156 K CB 1.194 33.304 32.500 -0.649 0.000 0.935 156 K HN 0.493 nan 8.250 nan 0.000 0.475 157 V N 2.816 122.503 119.914 -0.378 0.000 2.436 157 V HA 0.061 4.181 4.120 -0.000 0.000 0.240 157 V C 0.300 176.286 176.094 -0.180 0.000 1.040 157 V CA 0.973 63.173 62.300 -0.167 0.000 1.052 157 V CB -0.128 31.632 31.823 -0.106 0.000 0.707 157 V HN 0.873 nan 8.190 nan 0.000 0.469 158 D N -1.898 118.344 120.400 -0.263 0.000 2.728 158 D HA 0.211 4.851 4.640 -0.000 0.000 0.249 158 D C -1.032 175.102 176.300 -0.277 0.000 1.225 158 D CA -0.255 53.618 54.000 -0.213 0.000 0.748 158 D CB 1.966 42.684 40.800 -0.137 0.000 1.326 158 D HN 0.026 nan 8.370 nan 0.000 0.426 159 T N 1.511 115.934 114.554 -0.218 0.000 2.814 159 T HA 0.331 4.681 4.350 -0.000 0.000 0.297 159 T C 0.417 174.956 174.700 -0.268 0.000 0.956 159 T CA -0.338 61.621 62.100 -0.235 0.000 1.123 159 T CB 0.283 69.067 68.868 -0.140 0.000 0.902 159 T HN 0.125 nan 8.240 nan 0.000 0.528 160 I N 3.340 123.621 120.570 -0.480 0.000 2.312 160 I HA 0.528 4.698 4.170 -0.000 0.000 0.290 160 I C 0.493 176.414 176.117 -0.327 0.000 1.008 160 I CA -0.951 60.039 61.300 -0.516 0.000 1.226 160 I CB 0.377 37.735 38.000 -1.069 0.000 1.371 160 I HN 0.635 nan 8.210 nan 0.000 0.468 161 A N 9.292 132.104 122.820 -0.014 0.000 2.337 161 A HA 0.938 5.258 4.320 -0.000 0.000 0.331 161 A C -2.519 175.295 177.584 0.383 0.000 1.137 161 A CA -1.412 50.712 52.037 0.146 0.000 0.807 161 A CB 1.107 20.159 19.000 0.088 0.000 1.250 161 A HN 0.462 nan 8.150 nan 0.000 0.468 162 P HA 0.213 nan 4.420 nan 0.000 0.274 162 P C -0.168 177.234 177.300 0.169 0.000 1.256 162 P CA -0.223 63.082 63.100 0.341 0.000 0.795 162 P CB 0.788 32.657 31.700 0.283 0.000 1.038 163 D N -0.437 120.016 120.400 0.088 0.000 2.106 163 D HA -0.034 4.606 4.640 -0.000 0.000 0.203 163 D C 0.729 177.065 176.300 0.061 0.000 0.977 163 D CA 1.573 55.611 54.000 0.063 0.000 0.844 163 D CB 0.119 40.940 40.800 0.034 0.000 1.002 163 D HN 0.618 nan 8.370 nan 0.000 0.461 164 E N 0.536 120.769 120.200 0.056 0.000 2.238 164 E HA 0.514 4.864 4.350 -0.000 0.000 0.267 164 E C -0.410 176.249 176.600 0.099 0.000 0.887 164 E CA -0.831 55.609 56.400 0.068 0.000 0.769 164 E CB 1.488 31.224 29.700 0.060 0.000 1.187 164 E HN 0.117 nan 8.360 nan 0.000 0.416 165 S N 0.321 116.075 115.700 0.091 0.000 2.672 165 S HA 0.835 5.305 4.470 -0.000 0.000 0.276 165 S C 0.124 174.787 174.600 0.104 0.000 1.207 165 S CA -0.533 57.716 58.200 0.081 0.000 1.002 165 S CB 0.344 63.539 63.200 -0.008 0.000 0.998 165 S HN 1.072 nan 8.310 nan 0.000 0.542 173 R N 1.287 121.665 120.500 -0.204 0.000 2.312 173 R HA 0.501 4.841 4.340 -0.000 0.000 0.311 173 R C 0.025 176.278 176.300 -0.078 0.000 1.004 173 R CA -0.708 55.335 56.100 -0.096 0.000 0.902 173 R CB 2.307 32.587 30.300 -0.034 0.000 1.073 173 R HN 0.318 nan 8.270 nan 0.000 0.457 174 V N 4.205 124.064 119.914 -0.092 0.000 2.572 174 V HA 0.000 4.120 4.120 -0.000 0.000 0.291 174 V C 0.521 176.510 176.094 -0.176 0.000 1.039 174 V CA 0.008 62.239 62.300 -0.114 0.000 1.055 174 V CB 0.459 32.240 31.823 -0.070 0.000 0.969 174 V HN 0.671 nan 8.190 nan 0.000 0.482 175 N N 2.974 121.448 118.700 -0.376 0.000 2.456 175 N HA 0.392 5.132 4.740 -0.000 0.000 0.288 175 N C -0.416 174.870 175.510 -0.373 0.000 1.059 175 N CA -0.300 52.459 53.050 -0.485 0.000 0.946 175 N CB 1.873 39.782 38.487 -0.963 0.000 1.150 175 N HN 0.590 nan 8.380 nan 0.000 0.479 176 T N 2.635 117.119 114.554 -0.117 0.000 2.786 176 T HA 0.365 4.715 4.350 -0.000 0.000 0.283 176 T C -0.235 174.550 174.700 0.141 0.000 0.992 176 T CA -0.703 61.424 62.100 0.046 0.000 0.954 176 T CB 1.190 70.086 68.868 0.046 0.000 0.934 176 T HN 0.150 nan 8.240 nan 0.000 0.440 177 K N 2.372 122.942 120.400 0.284 0.000 2.371 177 K HA 0.717 5.037 4.320 -0.000 0.000 0.251 177 K C -1.122 175.645 176.600 0.277 0.000 0.934 177 K CA -0.769 55.691 56.287 0.289 0.000 0.798 177 K CB 2.812 35.545 32.500 0.388 0.000 1.204 177 K HN 0.340 nan 8.250 nan 0.000 0.427 178 V N 3.161 123.215 119.914 0.233 0.000 2.540 178 V HA 0.567 4.687 4.120 -0.000 0.000 0.302 178 V C -0.225 175.990 176.094 0.201 0.000 1.035 178 V CA -0.984 61.471 62.300 0.258 0.000 0.873 178 V CB 1.884 33.886 31.823 0.297 0.000 0.992 178 V HN 0.570 nan 8.190 nan 0.000 0.428 179 R N 2.060 122.663 120.500 0.171 0.000 2.837 179 R HA 0.814 5.154 4.340 -0.000 0.000 0.271 179 R C -0.578 175.705 176.300 -0.028 0.000 0.993 179 R CA -0.619 55.532 56.100 0.084 0.000 0.931 179 R CB 2.313 32.653 30.300 0.068 0.000 1.206 179 R HN 0.892 nan 8.270 nan 0.000 0.474 180 S N 0.224 115.818 115.700 -0.176 0.000 2.634 180 S HA 0.894 5.364 4.470 -0.000 0.000 0.296 180 S C -0.648 173.771 174.600 -0.302 0.000 1.104 180 S CA -0.769 57.119 58.200 -0.520 0.000 0.920 180 S CB 1.741 64.325 63.200 -1.026 0.000 1.111 180 S HN 0.495 nan 8.310 nan 0.000 0.493 181 F N -2.095 117.534 119.950 -0.535 0.000 2.686 181 F HA 0.989 5.516 4.527 -0.000 0.000 0.311 181 F C -0.060 175.413 175.800 -0.545 0.000 1.128 181 F CA -0.204 57.491 58.000 -0.509 0.000 0.946 181 F CB 1.250 39.852 39.000 -0.665 0.000 1.336 181 F HN 1.217 nan 8.300 nan 0.000 0.457 182 G N 0.559 109.221 108.800 -0.230 0.000 2.361 182 G HA2 0.427 4.387 3.960 -0.000 0.000 0.305 182 G HA3 0.427 4.387 3.960 -0.000 0.000 0.305 182 G C -3.458 171.375 174.900 -0.112 0.000 1.367 182 G CA -0.858 44.098 45.100 -0.240 0.000 0.951 182 G HN 0.707 nan 8.290 nan 0.000 0.615 183 P HA 0.547 nan 4.420 nan 0.000 0.279 183 P C -0.064 177.180 177.300 -0.094 0.000 1.239 183 P CA -0.388 62.642 63.100 -0.115 0.000 0.789 183 P CB 1.064 32.719 31.700 -0.076 0.000 0.933 184 L N 1.734 122.878 121.223 -0.132 0.000 2.418 184 L HA 0.243 4.583 4.340 -0.000 0.000 0.265 184 L C 1.202 178.051 176.870 -0.035 0.000 1.143 184 L CA 0.015 54.809 54.840 -0.076 0.000 0.809 184 L CB 1.026 43.020 42.059 -0.108 0.000 1.124 184 L HN 0.617 nan 8.230 nan 0.000 0.456 185 S N -0.977 114.724 115.700 0.002 0.000 2.800 185 S HA 0.248 4.718 4.470 -0.000 0.000 0.266 185 S C 0.083 174.700 174.600 0.028 0.000 1.029 185 S CA -0.695 57.510 58.200 0.008 0.000 1.302 185 S CB 0.378 63.580 63.200 0.002 0.000 1.212 185 S HN 0.553 nan 8.310 nan 0.000 0.683 186 K N 0.547 120.975 120.400 0.047 0.000 2.303 186 K HA 0.792 5.112 4.320 -0.000 0.000 0.233 186 K C 1.026 177.691 176.600 0.108 0.000 1.046 186 K CA -0.353 55.977 56.287 0.072 0.000 0.895 186 K CB 0.878 33.415 32.500 0.062 0.000 1.220 186 K HN 0.049 nan 8.250 nan 0.000 0.470 187 A N 0.334 123.251 122.820 0.162 0.000 2.067 187 A HA 0.110 4.429 4.320 -0.000 0.000 0.219 187 A C 0.865 178.532 177.584 0.138 0.000 1.158 187 A CA 1.828 54.016 52.037 0.250 0.000 0.661 187 A CB -0.280 18.977 19.000 0.429 0.000 0.801 187 A HN 0.761 nan 8.150 nan 0.000 0.452 188 G N -2.296 106.494 108.800 -0.018 0.000 2.570 188 G HA2 0.533 4.493 3.960 -0.000 0.000 0.310 188 G HA3 0.533 4.493 3.960 -0.000 0.000 0.310 188 G C -1.024 173.693 174.900 -0.305 0.000 1.266 188 G CA -0.134 44.628 45.100 -0.563 0.000 0.825 188 G HN 0.887 nan 8.290 nan 0.000 0.483 189 F N -1.882 117.617 119.950 -0.751 0.000 2.668 189 F HA 0.806 5.333 4.527 -0.000 0.000 0.309 189 F C -1.816 173.742 175.800 -0.404 0.000 1.117 189 F CA -1.948 55.900 58.000 -0.254 0.000 0.951 189 F CB 0.958 39.963 39.000 0.009 0.000 1.323 189 F HN 0.515 nan 8.300 nan 0.000 0.451 190 Y N 1.876 122.313 120.300 0.228 0.000 2.403 190 Y HA 0.725 5.275 4.550 -0.000 0.000 0.323 190 Y C -0.023 176.029 175.900 0.252 0.000 1.226 190 Y CA -0.936 57.231 58.100 0.113 0.000 1.235 190 Y CB 1.359 39.873 38.460 0.090 0.000 1.248 190 Y HN 0.512 nan 8.280 nan 0.000 0.489 191 L N 1.747 123.102 121.223 0.219 0.000 2.334 191 L HA 0.914 5.254 4.340 -0.000 0.000 0.270 191 L C -0.290 176.475 176.870 -0.174 0.000 1.018 191 L CA -0.982 53.885 54.840 0.044 0.000 0.811 191 L CB 1.593 43.630 42.059 -0.037 0.000 1.271 191 L HN 0.754 nan 8.230 nan 0.000 0.443 192 A N 1.125 123.727 122.820 -0.364 0.000 2.556 192 A HA 0.880 5.200 4.320 -0.000 0.000 0.294 192 A C -1.646 175.518 177.584 -0.700 0.000 1.091 192 A CA -0.391 51.425 52.037 -0.368 0.000 0.704 192 A CB 1.372 20.285 19.000 -0.145 0.000 1.300 192 A HN 0.449 nan 8.150 nan 0.000 0.406 193 F N 0.151 120.068 119.950 -0.055 0.000 2.556 193 F HA 0.603 5.130 4.527 0.000 0.000 0.314 193 F C 0.145 175.841 175.800 -0.174 0.000 1.106 193 F CA -0.299 57.665 58.000 -0.059 0.000 0.911 193 F CB 2.506 41.296 39.000 -0.350 0.000 1.190 193 F HN 0.625 nan 8.300 nan 0.000 0.448 194 Q N 2.683 122.502 119.800 0.032 0.000 2.333 194 Q HA 0.311 4.651 4.340 -0.000 0.000 0.268 194 Q C -1.786 174.310 176.000 0.161 0.000 1.007 194 Q CA -0.705 54.888 55.803 -0.351 0.000 0.810 194 Q CB 1.935 30.069 28.738 -1.007 0.000 1.264 194 Q HN 0.799 nan 8.270 nan 0.000 0.452 195 D N 2.545 123.083 120.400 0.229 0.000 2.168 195 D HA 0.137 4.777 4.640 -0.000 0.000 0.246 195 D C -0.442 175.828 176.300 -0.051 0.000 1.050 195 D CA -0.118 53.907 54.000 0.042 0.000 0.857 195 D CB 1.226 41.820 40.800 -0.344 0.000 1.169 195 D HN 0.480 nan 8.370 nan 0.000 0.453 196 Q N 2.211 121.992 119.800 -0.030 0.000 2.155 196 Q HA 0.371 4.711 4.340 -0.000 0.000 0.273 196 Q C 0.045 176.023 176.000 -0.036 0.000 0.857 196 Q CA -0.274 55.515 55.803 -0.023 0.000 1.116 196 Q CB 1.416 30.160 28.738 0.010 0.000 1.209 196 Q HN 0.751 nan 8.270 nan 0.000 0.460 197 G N -0.115 108.640 108.800 -0.075 0.000 2.188 197 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.112 197 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.112 197 G C -0.087 174.770 174.900 -0.073 0.000 1.048 197 G CA -0.230 44.827 45.100 -0.072 0.000 0.720 197 G HN 0.411 nan 8.290 nan 0.000 0.487 198 A N -0.913 121.849 122.820 -0.097 0.000 2.252 198 A HA 0.799 5.119 4.320 -0.000 0.000 0.305 198 A C 0.505 178.013 177.584 -0.127 0.000 1.097 198 A CA 0.016 52.004 52.037 -0.083 0.000 0.849 198 A CB 1.472 20.447 19.000 -0.041 0.000 1.142 198 A HN 1.579 nan 8.150 nan 0.000 0.499 199 c N 2.377 120.918 118.600 -0.098 0.000 2.321 199 c HA 0.788 5.358 4.570 -0.000 0.000 0.323 199 c C -0.379 173.674 174.090 -0.061 0.000 1.191 199 c CA -0.390 55.879 56.329 -0.100 0.000 1.455 199 c CB -1.657 40.799 42.510 -0.089 0.000 2.083 199 c HN 0.839 nan 8.230 nan 0.000 0.442 200 M N 3.721 123.277 119.600 -0.074 0.000 2.682 200 M HA 0.652 5.132 4.480 -0.000 0.000 0.272 200 M C -1.126 175.184 176.300 0.017 0.000 1.232 200 M CA -0.284 55.023 55.300 0.011 0.000 0.849 200 M CB 1.829 34.418 32.600 -0.018 0.000 1.695 200 M HN 0.337 nan 8.290 nan 0.000 0.481 201 S N 1.303 117.074 115.700 0.118 0.000 2.647 201 S HA 0.661 5.131 4.470 -0.000 0.000 0.300 201 S C -1.683 173.010 174.600 0.155 0.000 1.129 201 S CA -0.671 57.605 58.200 0.127 0.000 1.029 201 S CB 1.485 64.755 63.200 0.116 0.000 1.007 201 S HN 0.767 nan 8.310 nan 0.000 0.484 202 L N 7.406 128.717 121.223 0.148 0.000 2.282 202 L HA 0.447 4.787 4.340 -0.000 0.000 0.287 202 L C 0.602 177.519 176.870 0.079 0.000 1.075 202 L CA -0.092 54.790 54.840 0.069 0.000 0.839 202 L CB 0.174 42.161 42.059 -0.120 0.000 1.219 202 L HN 0.738 nan 8.230 nan 0.000 0.434 203 I N 1.815 122.449 120.570 0.107 0.000 2.400 203 I HA 0.074 4.244 4.170 -0.000 0.000 0.248 203 I C 0.921 177.065 176.117 0.047 0.000 1.109 203 I CA 0.968 62.307 61.300 0.064 0.000 1.425 203 I CB -1.018 37.025 38.000 0.072 0.000 1.094 203 I HN 0.742 nan 8.210 nan 0.000 0.425 204 S N -0.598 115.156 115.700 0.089 0.000 2.565 204 S HA 0.698 5.168 4.470 -0.000 0.000 0.269 204 S C -0.995 173.700 174.600 0.159 0.000 1.153 204 S CA -0.739 57.513 58.200 0.087 0.000 0.835 204 S CB 2.536 65.771 63.200 0.059 0.000 1.122 204 S HN -0.173 nan 8.310 nan 0.000 0.462 205 V N 1.405 121.433 119.914 0.190 0.000 2.638 205 V HA 0.733 4.853 4.120 -0.000 0.000 0.306 205 V C -0.404 175.818 176.094 0.215 0.000 1.052 205 V CA -0.568 61.905 62.300 0.289 0.000 0.885 205 V CB 1.860 33.962 31.823 0.466 0.000 0.999 205 V HN 0.998 nan 8.190 nan 0.000 0.424 206 R N 3.046 123.685 120.500 0.232 0.000 2.514 206 R HA 0.787 5.127 4.340 -0.000 0.000 0.296 206 R C -0.810 175.690 176.300 0.334 0.000 1.012 206 R CA -0.344 55.863 56.100 0.178 0.000 0.897 206 R CB 1.800 32.165 30.300 0.108 0.000 1.184 206 R HN 0.871 nan 8.270 nan 0.000 0.440 207 A N 5.065 128.061 122.820 0.295 0.000 2.276 207 A HA 0.675 4.995 4.320 -0.000 0.000 0.316 207 A C -0.887 176.938 177.584 0.401 0.000 1.229 207 A CA -0.535 51.702 52.037 0.333 0.000 0.851 207 A CB 0.186 19.416 19.000 0.384 0.000 1.165 207 A HN 0.680 nan 8.150 nan 0.000 0.513 208 F N 0.569 120.642 119.950 0.206 0.000 2.726 208 F HA 0.873 5.400 4.527 -0.000 0.000 0.324 208 F C -0.873 175.118 175.800 0.318 0.000 1.140 208 F CA -1.425 56.701 58.000 0.209 0.000 0.964 208 F CB 1.135 40.178 39.000 0.073 0.000 1.399 208 F HN 0.696 nan 8.300 nan 0.000 0.491 209 Y N -1.135 119.307 120.300 0.238 0.000 2.644 209 Y HA 0.769 5.319 4.550 -0.000 0.000 0.338 209 Y C -1.360 174.668 175.900 0.215 0.000 1.119 209 Y CA -1.660 56.529 58.100 0.149 0.000 1.060 209 Y CB 1.433 39.932 38.460 0.065 0.000 1.294 209 Y HN 0.629 nan 8.280 nan 0.000 0.472 210 K N 0.000 120.527 120.400 0.212 0.000 2.780 210 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 210 K CA 0.000 56.325 56.287 0.063 0.000 0.838 210 K CB 0.000 32.537 32.500 0.062 0.000 1.064 210 K HN 0.000 nan 8.250 nan 0.000 0.543