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 3cd6_1_R DATA FIRST_RESID 1 DATA SEQUENCE GISYSVEADP DTTAKAMLRE RQMSFKHSKA IAREIKGKTA GEAVDYLEAV DATA SEQUENCE IEGDQPVPFK QHNSGVGHKS KVDGWDAGRY PEKASKAFLD LLENAVGNAD DATA SEQUENCE HQGFDGEAMT IKHVAAHKVG EQQGRKPRAM GRASAWNSPQ VDVELILEEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.829 174.900 -0.119 0.000 0.946 1 G CA 0.000 45.045 45.100 -0.091 0.000 0.502 2 I N -1.254 119.219 120.570 -0.163 0.000 3.078 2 I HA 0.895 5.065 4.170 0.000 0.000 0.318 2 I C 0.152 176.131 176.117 -0.229 0.000 1.016 2 I CA -0.730 60.432 61.300 -0.230 0.000 1.130 2 I CB 1.907 39.690 38.000 -0.362 0.000 1.397 2 I HN 0.373 nan 8.210 nan 0.000 0.570 3 S N 0.065 115.624 115.700 -0.236 0.000 2.632 3 S HA 0.500 4.970 4.470 0.000 0.000 0.289 3 S C -1.182 173.288 174.600 -0.217 0.000 1.115 3 S CA -0.469 57.616 58.200 -0.192 0.000 0.889 3 S CB 1.154 64.316 63.200 -0.064 0.000 1.116 3 S HN 0.457 nan 8.310 nan 0.000 0.486 4 Y N 2.212 122.501 120.300 -0.018 0.000 2.677 4 Y HA 0.022 4.572 4.550 0.000 0.000 0.335 4 Y C 1.943 177.837 175.900 -0.010 0.000 1.162 4 Y CA -0.008 58.099 58.100 0.013 0.000 1.483 4 Y CB 0.138 38.610 38.460 0.021 0.000 1.209 4 Y HN 0.773 nan 8.280 nan 0.000 0.528 5 S N 0.614 116.383 115.700 0.115 0.000 2.561 5 S HA 0.111 4.581 4.470 0.000 0.000 0.225 5 S C 0.320 174.900 174.600 -0.032 0.000 0.977 5 S CA -0.078 58.146 58.200 0.040 0.000 0.926 5 S CB -0.148 63.099 63.200 0.077 0.000 0.769 5 S HN 0.272 nan 8.310 nan 0.000 0.533 6 V N 1.632 121.509 119.914 -0.062 0.000 2.680 6 V HA 0.365 4.485 4.120 0.000 0.000 0.309 6 V C -0.171 175.897 176.094 -0.043 0.000 1.052 6 V CA -1.108 61.112 62.300 -0.133 0.000 0.908 6 V CB 1.965 33.575 31.823 -0.353 0.000 1.001 6 V HN 0.282 nan 8.190 nan 0.000 0.431 7 E N 2.098 122.270 120.200 -0.046 0.000 2.392 7 E HA 0.519 4.869 4.350 0.000 0.000 0.264 7 E C -0.214 176.357 176.600 -0.049 0.000 1.024 7 E CA -0.017 56.362 56.400 -0.035 0.000 0.903 7 E CB 1.163 30.846 29.700 -0.029 0.000 0.963 7 E HN 0.838 nan 8.360 nan 0.000 0.432 8 A N 3.138 125.922 122.820 -0.060 0.000 2.402 8 A HA 0.200 4.520 4.320 0.000 0.000 0.291 8 A C -1.217 176.333 177.584 -0.058 0.000 1.051 8 A CA -0.835 51.158 52.037 -0.073 0.000 0.716 8 A CB 1.235 20.158 19.000 -0.128 0.000 1.223 8 A HN 0.624 nan 8.150 nan 0.000 0.425 9 D N 4.620 124.999 120.400 -0.034 0.000 2.344 9 D HA 0.287 4.927 4.640 0.000 0.000 0.253 9 D C -0.717 175.586 176.300 0.005 0.000 1.255 9 D CA -1.486 52.508 54.000 -0.011 0.000 0.894 9 D CB 1.075 41.877 40.800 0.003 0.000 1.067 9 D HN 0.255 nan 8.370 nan 0.000 0.492 10 P HA -0.196 nan 4.420 nan 0.000 0.218 10 P C 0.417 177.796 177.300 0.132 0.000 1.146 10 P CA 1.012 64.138 63.100 0.043 0.000 0.820 10 P CB 0.383 32.098 31.700 0.025 0.000 0.778 11 D N -0.292 120.176 120.400 0.114 0.000 2.219 11 D HA -0.059 4.581 4.640 0.000 0.000 0.205 11 D C 1.462 177.945 176.300 0.305 0.000 0.970 11 D CA 1.764 55.851 54.000 0.146 0.000 0.851 11 D CB -0.352 40.486 40.800 0.065 0.000 0.943 11 D HN 0.362 nan 8.370 nan 0.000 0.488 12 T N -2.918 111.784 114.554 0.247 0.000 3.252 12 T HA 0.295 4.645 4.350 0.000 0.000 0.286 12 T C 0.275 174.950 174.700 -0.042 0.000 1.013 12 T CA -0.483 61.754 62.100 0.228 0.000 0.914 12 T CB 0.644 69.579 68.868 0.113 0.000 1.131 12 T HN -0.260 nan 8.240 nan 0.000 0.529 13 T N 1.721 116.225 114.554 -0.084 0.000 2.900 13 T HA 0.765 5.115 4.350 0.000 0.000 0.303 13 T C -1.472 173.055 174.700 -0.288 0.000 1.142 13 T CA -0.577 61.379 62.100 -0.239 0.000 1.007 13 T CB 1.865 70.665 68.868 -0.114 0.000 1.156 13 T HN 0.475 nan 8.240 nan 0.000 0.490 14 A N 2.704 125.344 122.820 -0.301 0.000 2.374 14 A HA 0.802 5.122 4.320 0.000 0.000 0.305 14 A C -0.686 176.828 177.584 -0.117 0.000 1.053 14 A CA -0.760 51.166 52.037 -0.184 0.000 0.726 14 A CB 1.134 20.001 19.000 -0.222 0.000 1.229 14 A HN 0.709 nan 8.150 nan 0.000 0.431 15 K N 0.349 120.697 120.400 -0.087 0.000 2.238 15 K HA 0.886 5.206 4.320 0.000 0.000 0.239 15 K C -0.521 176.119 176.600 0.067 0.000 0.987 15 K CA -0.480 55.764 56.287 -0.071 0.000 0.857 15 K CB 2.387 34.700 32.500 -0.312 0.000 1.154 15 K HN 1.093 nan 8.250 nan 0.000 0.439 16 A N 1.559 124.499 122.820 0.200 0.000 2.594 16 A HA 0.633 4.953 4.320 0.000 0.000 0.296 16 A C -1.591 176.095 177.584 0.170 0.000 1.056 16 A CA -0.720 51.416 52.037 0.164 0.000 0.693 16 A CB 1.298 20.345 19.000 0.079 0.000 1.278 16 A HN 0.597 nan 8.150 nan 0.000 0.408 17 M N 1.393 121.035 119.600 0.070 0.000 2.531 17 M HA 0.538 5.018 4.480 0.000 0.000 0.286 17 M C -1.683 174.580 176.300 -0.061 0.000 1.232 17 M CA -0.417 54.865 55.300 -0.029 0.000 0.877 17 M CB 2.388 34.932 32.600 -0.093 0.000 1.726 17 M HN 0.621 nan 8.290 nan 0.000 0.463 18 L N 2.427 123.588 121.223 -0.104 0.000 2.341 18 L HA 0.627 4.967 4.340 0.000 0.000 0.278 18 L C -0.681 176.135 176.870 -0.089 0.000 1.005 18 L CA -0.996 53.780 54.840 -0.106 0.000 0.818 18 L CB 1.617 43.576 42.059 -0.166 0.000 1.259 18 L HN 0.561 nan 8.230 nan 0.000 0.418 19 R N 2.348 122.807 120.500 -0.068 0.000 2.494 19 R HA 0.279 4.619 4.340 0.000 0.000 0.305 19 R C -0.176 176.095 176.300 -0.049 0.000 0.959 19 R CA -0.734 55.330 56.100 -0.060 0.000 0.864 19 R CB 1.457 31.726 30.300 -0.052 0.000 1.159 19 R HN 0.625 nan 8.270 nan 0.000 0.446 20 E N 1.259 121.429 120.200 -0.050 0.000 2.294 20 E HA -0.253 4.097 4.350 0.000 0.000 0.228 20 E C -0.400 176.180 176.600 -0.033 0.000 1.253 20 E CA 0.719 57.092 56.400 -0.044 0.000 0.716 20 E CB -0.464 29.213 29.700 -0.039 0.000 1.184 20 E HN 0.205 nan 8.360 nan 0.000 0.374 21 R N 1.106 121.587 120.500 -0.031 0.000 2.370 21 R HA 0.067 4.407 4.340 0.000 0.000 0.309 21 R C 0.390 176.687 176.300 -0.005 0.000 1.059 21 R CA 0.261 56.351 56.100 -0.016 0.000 0.981 21 R CB 0.392 30.680 30.300 -0.019 0.000 0.972 21 R HN 0.325 nan 8.270 nan 0.000 0.437 22 Q N 4.483 124.283 119.800 -0.000 0.000 2.534 22 Q HA 0.191 4.531 4.340 0.000 0.000 0.223 22 Q C 0.137 176.146 176.000 0.015 0.000 1.239 22 Q CA 0.246 56.050 55.803 0.001 0.000 0.936 22 Q CB 0.304 29.043 28.738 0.001 0.000 1.457 22 Q HN 0.469 nan 8.270 nan 0.000 0.547 23 M N -1.834 117.778 119.600 0.020 0.000 2.773 23 M HA 0.445 4.925 4.480 0.000 0.000 0.270 23 M C -0.742 175.566 176.300 0.013 0.000 1.238 23 M CA -1.067 54.255 55.300 0.036 0.000 0.832 23 M CB 1.691 34.342 32.600 0.085 0.000 1.672 23 M HN 0.069 nan 8.290 nan 0.000 0.480 24 S N 0.619 116.294 115.700 -0.042 0.000 2.516 24 S HA 0.161 4.631 4.470 0.000 0.000 0.282 24 S C 0.299 174.875 174.600 -0.040 0.000 1.286 24 S CA -0.378 57.719 58.200 -0.171 0.000 1.066 24 S CB 0.015 62.840 63.200 -0.624 0.000 0.884 24 S HN 0.644 nan 8.310 nan 0.000 0.491 25 F N 5.583 125.421 119.950 -0.187 0.000 2.206 25 F HA 0.123 4.650 4.527 0.000 0.000 0.298 25 F C 1.869 177.546 175.800 -0.206 0.000 1.090 25 F CA 1.416 59.328 58.000 -0.146 0.000 1.323 25 F CB -0.365 38.546 39.000 -0.148 0.000 1.028 25 F HN 0.685 nan 8.300 nan 0.000 0.492 26 K N -0.724 119.379 120.400 -0.494 0.000 2.147 26 K HA -0.186 4.134 4.320 0.000 0.000 0.205 26 K C 1.932 178.248 176.600 -0.474 0.000 1.049 26 K CA 1.822 57.660 56.287 -0.749 0.000 0.936 26 K CB -0.505 31.500 32.500 -0.826 0.000 0.722 26 K HN 0.510 nan 8.250 nan 0.000 0.446 27 H N -0.568 118.272 119.070 -0.383 0.000 2.428 27 H HA 0.031 4.587 4.556 0.000 0.000 0.296 27 H C 2.114 177.299 175.328 -0.239 0.000 1.062 27 H CA 0.522 56.389 56.048 -0.302 0.000 1.350 27 H CB 0.390 30.108 29.762 -0.072 0.000 1.403 27 H HN 0.091 nan 8.280 nan 0.000 0.533 28 S N 0.605 116.284 115.700 -0.035 0.000 2.383 28 S HA -0.096 4.374 4.470 0.000 0.000 0.227 28 S C 1.862 176.393 174.600 -0.114 0.000 1.026 28 S CA 0.912 59.145 58.200 0.055 0.000 0.981 28 S CB 0.044 63.412 63.200 0.280 0.000 0.818 28 S HN 0.389 nan 8.310 nan 0.000 0.472 29 K N 1.688 121.899 120.400 -0.314 0.000 2.026 29 K HA 0.004 4.324 4.320 0.000 0.000 0.208 29 K C 2.446 178.898 176.600 -0.247 0.000 1.048 29 K CA 1.233 57.334 56.287 -0.311 0.000 0.929 29 K CB -0.366 31.896 32.500 -0.396 0.000 0.713 29 K HN 0.323 nan 8.250 nan 0.000 0.439 30 A N 1.444 124.099 122.820 -0.275 0.000 1.940 30 A HA -0.154 4.166 4.320 0.000 0.000 0.219 30 A C 2.125 179.604 177.584 -0.176 0.000 1.176 30 A CA 1.368 53.270 52.037 -0.226 0.000 0.631 30 A CB -0.570 18.246 19.000 -0.306 0.000 0.814 30 A HN 0.185 nan 8.150 nan 0.000 0.446 31 I N -0.655 119.756 120.570 -0.266 0.000 2.277 31 I HA -0.178 3.992 4.170 0.000 0.000 0.243 31 I C 2.984 178.868 176.117 -0.389 0.000 1.094 31 I CA 0.834 61.907 61.300 -0.379 0.000 1.393 31 I CB -0.387 37.141 38.000 -0.788 0.000 1.078 31 I HN 0.332 nan 8.210 nan 0.000 0.417 32 A N 1.061 123.664 122.820 -0.362 0.000 1.892 32 A HA -0.291 4.029 4.320 0.000 0.000 0.218 32 A C 2.439 179.950 177.584 -0.122 0.000 1.188 32 A CA 2.136 54.094 52.037 -0.131 0.000 0.631 32 A CB -0.791 18.208 19.000 -0.001 0.000 0.822 32 A HN 0.365 nan 8.150 nan 0.000 0.447 33 R N -0.633 119.781 120.500 -0.143 0.000 2.096 33 R HA -0.235 4.105 4.340 0.000 0.000 0.240 33 R C 2.126 178.344 176.300 -0.137 0.000 1.139 33 R CA 2.110 58.130 56.100 -0.133 0.000 0.952 33 R CB -0.268 29.940 30.300 -0.153 0.000 0.854 33 R HN 0.508 nan 8.270 nan 0.000 0.436 34 E N 0.647 120.755 120.200 -0.153 0.000 2.107 34 E HA -0.117 4.233 4.350 0.000 0.000 0.191 34 E C 1.831 178.275 176.600 -0.259 0.000 0.982 34 E CA 1.442 57.723 56.400 -0.198 0.000 0.809 34 E CB -0.146 29.452 29.700 -0.169 0.000 0.756 34 E HN 0.654 nan 8.360 nan 0.000 0.459 35 I N -2.046 118.408 120.570 -0.193 0.000 3.428 35 I HA 0.093 4.264 4.170 0.000 0.000 0.286 35 I C 0.907 176.972 176.117 -0.087 0.000 1.287 35 I CA 0.031 61.242 61.300 -0.148 0.000 1.396 35 I CB -0.090 37.885 38.000 -0.042 0.000 1.062 35 I HN -0.183 nan 8.210 nan 0.000 0.471 36 K N 2.218 122.569 120.400 -0.081 0.000 2.412 36 K HA 0.262 4.582 4.320 0.000 0.000 0.281 36 K C 1.120 177.690 176.600 -0.051 0.000 1.027 36 K CA 1.065 57.324 56.287 -0.047 0.000 0.989 36 K CB 0.524 32.999 32.500 -0.042 0.000 0.935 36 K HN 0.508 nan 8.250 nan 0.000 0.475 37 G N 3.395 112.178 108.800 -0.027 0.000 2.284 37 G HA2 -0.261 3.699 3.960 0.000 0.000 0.230 37 G HA3 -0.261 3.699 3.960 0.000 0.000 0.230 37 G C -0.023 174.857 174.900 -0.033 0.000 1.021 37 G CA -0.011 45.072 45.100 -0.029 0.000 0.619 37 G HN 0.598 nan 8.290 nan 0.000 0.510 38 K N 0.954 121.325 120.400 -0.048 0.000 2.180 38 K HA 0.474 4.794 4.320 0.000 0.000 0.251 38 K C 0.459 177.049 176.600 -0.017 0.000 1.014 38 K CA 0.237 56.498 56.287 -0.044 0.000 0.913 38 K CB 0.392 32.850 32.500 -0.071 0.000 1.008 38 K HN 0.111 nan 8.250 nan 0.000 0.490 39 T N 0.765 115.315 114.554 -0.007 0.000 2.899 39 T HA 0.135 4.485 4.350 0.000 0.000 0.295 39 T C 1.332 176.042 174.700 0.017 0.000 1.033 39 T CA 0.008 62.111 62.100 0.005 0.000 1.084 39 T CB 1.302 70.175 68.868 0.009 0.000 0.979 39 T HN 0.655 nan 8.240 nan 0.000 0.532 40 A N 3.007 125.839 122.820 0.020 0.000 1.892 40 A HA -0.022 4.298 4.320 0.000 0.000 0.218 40 A C 2.403 180.015 177.584 0.047 0.000 1.188 40 A CA 2.219 54.277 52.037 0.035 0.000 0.631 40 A CB -1.298 17.718 19.000 0.027 0.000 0.822 40 A HN 0.919 nan 8.150 nan 0.000 0.447 41 G N -0.991 107.833 108.800 0.041 0.000 2.422 41 G HA2 -0.149 3.811 3.960 0.000 0.000 0.218 41 G HA3 -0.149 3.811 3.960 0.000 0.000 0.218 41 G C 1.432 176.364 174.900 0.054 0.000 1.140 41 G CA 0.916 46.043 45.100 0.046 0.000 0.775 41 G HN 0.656 nan 8.290 nan 0.000 0.545 42 E N 0.353 120.581 120.200 0.047 0.000 2.106 42 E HA 0.002 4.352 4.350 0.000 0.000 0.192 42 E C 2.885 179.538 176.600 0.089 0.000 0.984 42 E CA 0.697 57.129 56.400 0.053 0.000 0.806 42 E CB -0.113 29.601 29.700 0.024 0.000 0.750 42 E HN 0.405 nan 8.360 nan 0.000 0.458 43 A N 0.708 123.576 122.820 0.082 0.000 1.969 43 A HA -0.116 4.204 4.320 0.000 0.000 0.218 43 A C 2.415 180.099 177.584 0.167 0.000 1.169 43 A CA 0.928 53.041 52.037 0.127 0.000 0.635 43 A CB -0.397 18.659 19.000 0.094 0.000 0.810 43 A HN 0.103 nan 8.150 nan 0.000 0.445 44 V N 0.456 120.440 119.914 0.116 0.000 2.307 44 V HA -0.211 3.909 4.120 0.000 0.000 0.245 44 V C 2.150 178.297 176.094 0.089 0.000 1.045 44 V CA 2.204 64.562 62.300 0.097 0.000 1.024 44 V CB -0.788 31.079 31.823 0.073 0.000 0.651 44 V HN 0.455 nan 8.190 nan 0.000 0.449 45 D N -0.993 119.463 120.400 0.092 0.000 2.149 45 D HA -0.199 4.441 4.640 0.000 0.000 0.198 45 D C 1.898 178.257 176.300 0.098 0.000 0.990 45 D CA 1.502 55.551 54.000 0.081 0.000 0.839 45 D CB -0.263 40.584 40.800 0.078 0.000 0.948 45 D HN 0.585 nan 8.370 nan 0.000 0.460 46 Y N 1.243 121.553 120.300 0.016 0.000 2.133 46 Y HA -0.108 4.442 4.550 0.000 0.000 0.287 46 Y C 2.132 178.041 175.900 0.015 0.000 1.134 46 Y CA 1.320 59.427 58.100 0.011 0.000 1.133 46 Y CB -0.503 37.957 38.460 -0.000 0.000 0.987 46 Y HN -0.098 nan 8.280 nan 0.000 0.502 47 L N 0.100 121.285 121.223 -0.063 0.000 2.191 47 L HA -0.189 4.151 4.340 0.000 0.000 0.212 47 L C 2.247 179.055 176.870 -0.103 0.000 1.103 47 L CA 1.586 56.347 54.840 -0.131 0.000 0.769 47 L CB -0.483 41.598 42.059 0.036 0.000 0.908 47 L HN 0.316 nan 8.230 nan 0.000 0.438 48 E N -0.006 120.165 120.200 -0.049 0.000 2.152 48 E HA -0.122 4.228 4.350 0.000 0.000 0.192 48 E C 2.250 178.815 176.600 -0.059 0.000 0.983 48 E CA 0.898 57.279 56.400 -0.032 0.000 0.818 48 E CB -0.031 29.668 29.700 -0.001 0.000 0.758 48 E HN 0.482 nan 8.360 nan 0.000 0.467 49 A N 0.644 123.410 122.820 -0.090 0.000 2.067 49 A HA -0.041 4.279 4.320 0.000 0.000 0.217 49 A C 2.307 179.821 177.584 -0.117 0.000 1.156 49 A CA 0.514 52.498 52.037 -0.089 0.000 0.683 49 A CB -0.068 18.891 19.000 -0.068 0.000 0.808 49 A HN 0.080 nan 8.150 nan 0.000 0.455 50 V N 0.012 119.807 119.914 -0.199 0.000 2.488 50 V HA -0.184 3.936 4.120 0.000 0.000 0.246 50 V C 2.325 178.399 176.094 -0.033 0.000 1.046 50 V CA 1.677 63.894 62.300 -0.139 0.000 1.053 50 V CB -0.550 31.089 31.823 -0.307 0.000 0.679 50 V HN 0.567 nan 8.190 nan 0.000 0.458 51 I N -0.105 120.430 120.570 -0.058 0.000 2.252 51 I HA -0.191 3.979 4.170 0.000 0.000 0.245 51 I C 2.435 178.518 176.117 -0.058 0.000 1.102 51 I CA 1.332 62.612 61.300 -0.034 0.000 1.385 51 I CB -0.200 37.787 38.000 -0.021 0.000 1.064 51 I HN 0.258 nan 8.210 nan 0.000 0.414 52 E N 0.686 120.842 120.200 -0.072 0.000 2.418 52 E HA -0.004 4.346 4.350 0.000 0.000 0.197 52 E C 1.367 177.868 176.600 -0.165 0.000 1.026 52 E CA 0.725 57.069 56.400 -0.093 0.000 0.862 52 E CB -0.134 29.525 29.700 -0.069 0.000 0.799 52 E HN 0.469 nan 8.360 nan 0.000 0.518 53 G N 0.641 109.310 108.800 -0.218 0.000 2.137 53 G HA2 -0.252 3.708 3.960 0.000 0.000 0.237 53 G HA3 -0.252 3.708 3.960 0.000 0.000 0.237 53 G C 0.439 175.110 174.900 -0.382 0.000 1.002 53 G CA 0.475 45.252 45.100 -0.537 0.000 0.702 53 G HN 0.285 nan 8.290 nan 0.000 0.515 54 D N -0.688 119.641 120.400 -0.119 0.000 2.366 54 D HA 0.167 4.807 4.640 0.000 0.000 0.205 54 D C 0.998 177.342 176.300 0.073 0.000 1.022 54 D CA 0.750 54.733 54.000 -0.029 0.000 0.868 54 D CB 0.594 41.375 40.800 -0.032 0.000 0.953 54 D HN 0.503 nan 8.370 nan 0.000 0.514 55 Q N 0.763 120.635 119.800 0.119 0.000 2.274 55 Q HA 0.311 4.651 4.340 0.000 0.000 0.268 55 Q C -2.719 173.337 176.000 0.093 0.000 1.015 55 Q CA -1.801 54.059 55.803 0.096 0.000 0.775 55 Q CB 3.428 32.138 28.738 -0.048 0.000 1.256 55 Q HN -0.111 nan 8.270 nan 0.000 0.442 56 P HA 0.197 nan 4.420 nan 0.000 0.284 56 P C -0.898 176.314 177.300 -0.146 0.000 1.258 56 P CA -0.423 62.469 63.100 -0.346 0.000 0.824 56 P CB 1.421 32.885 31.700 -0.394 0.000 1.038 57 V N 4.775 124.558 119.914 -0.218 0.000 2.350 57 V HA 0.231 4.351 4.120 0.000 0.000 0.276 57 V C -2.104 174.016 176.094 0.044 0.000 1.028 57 V CA -2.039 60.278 62.300 0.028 0.000 0.860 57 V CB 1.025 32.901 31.823 0.089 0.000 0.990 57 V HN 0.507 nan 8.190 nan 0.000 0.453 58 P HA 0.112 nan 4.420 nan 0.000 0.266 58 P C -0.629 176.849 177.300 0.297 0.000 1.215 58 P CA 0.396 63.587 63.100 0.152 0.000 0.763 58 P CB 0.031 31.768 31.700 0.061 0.000 0.806 59 F N 3.707 123.662 119.950 0.009 0.000 2.303 59 F HA 0.226 4.753 4.527 0.000 0.000 0.368 59 F C 1.458 177.228 175.800 -0.050 0.000 1.105 59 F CA -0.461 57.536 58.000 -0.006 0.000 1.153 59 F CB 0.924 39.965 39.000 0.068 0.000 1.362 59 F HN 0.277 nan 8.300 nan 0.000 0.511 60 K N 1.402 121.660 120.400 -0.236 0.000 2.202 60 K HA -0.037 4.283 4.320 0.000 0.000 0.201 60 K C 1.688 178.055 176.600 -0.388 0.000 1.051 60 K CA 0.421 56.288 56.287 -0.699 0.000 0.977 60 K CB 0.272 32.181 32.500 -0.985 0.000 0.792 60 K HN 0.571 nan 8.250 nan 0.000 0.469 61 Q N 0.123 119.724 119.800 -0.331 0.000 2.159 61 Q HA -0.003 4.337 4.340 0.000 0.000 0.194 61 Q C 0.211 175.950 176.000 -0.434 0.000 0.968 61 Q CA 0.565 56.115 55.803 -0.420 0.000 0.837 61 Q CB 0.629 29.010 28.738 -0.595 0.000 0.920 61 Q HN 0.371 nan 8.270 nan 0.000 0.485 62 H N 1.687 120.684 119.070 -0.123 0.000 2.652 62 H HA 0.111 4.667 4.556 0.000 0.000 0.233 62 H C -0.237 175.137 175.328 0.076 0.000 1.762 62 H CA -0.036 55.969 56.048 -0.073 0.000 1.285 62 H CB -0.193 29.456 29.762 -0.189 0.000 1.668 62 H HN 0.390 nan 8.280 nan 0.000 0.550 63 N N -0.243 118.585 118.700 0.213 0.000 2.204 63 N HA -0.076 4.664 4.740 0.000 0.000 0.219 63 N C -0.050 175.598 175.510 0.230 0.000 1.151 63 N CA -0.386 52.850 53.050 0.311 0.000 0.867 63 N CB 0.136 38.853 38.487 0.383 0.000 1.043 63 N HN 0.086 nan 8.380 nan 0.000 0.516 64 S N -0.424 115.380 115.700 0.174 0.000 2.498 64 S HA 0.455 4.925 4.470 0.000 0.000 0.281 64 S C 1.377 176.048 174.600 0.118 0.000 1.265 64 S CA 0.090 58.367 58.200 0.127 0.000 1.071 64 S CB 0.312 63.570 63.200 0.097 0.000 0.894 64 S HN 0.682 nan 8.310 nan 0.000 0.491 65 G N 1.663 110.518 108.800 0.092 0.000 2.179 65 G HA2 -0.251 3.709 3.960 0.000 0.000 0.260 65 G HA3 -0.251 3.709 3.960 0.000 0.000 0.260 65 G C 0.052 174.992 174.900 0.067 0.000 0.977 65 G CA -0.038 45.102 45.100 0.065 0.000 0.641 65 G HN 1.098 nan 8.290 nan 0.000 0.533 66 V N 1.416 121.392 119.914 0.103 0.000 2.488 66 V HA 0.588 4.708 4.120 0.000 0.000 0.277 66 V C 1.436 177.568 176.094 0.062 0.000 1.046 66 V CA 0.086 62.436 62.300 0.084 0.000 0.986 66 V CB 1.182 33.081 31.823 0.128 0.000 0.989 66 V HN 0.697 nan 8.190 nan 0.000 0.475 67 G N 3.031 111.836 108.800 0.009 0.000 2.483 67 G HA2 0.250 4.210 3.960 0.000 0.000 0.248 67 G HA3 0.250 4.210 3.960 0.000 0.000 0.248 67 G C -0.233 174.706 174.900 0.066 0.000 1.248 67 G CA -0.373 44.714 45.100 -0.021 0.000 0.838 67 G HN 0.845 nan 8.290 nan 0.000 0.566 68 H N 0.893 119.921 119.070 -0.070 0.000 2.707 68 H HA 0.197 4.753 4.556 0.000 0.000 0.359 68 H C -0.058 175.227 175.328 -0.071 0.000 1.113 68 H CA -0.213 55.782 56.048 -0.088 0.000 1.422 68 H CB 0.970 30.672 29.762 -0.101 0.000 1.443 68 H HN 0.104 nan 8.280 nan 0.000 0.591 69 K N 1.585 122.009 120.400 0.040 0.000 2.376 69 K HA 0.093 4.413 4.320 0.000 0.000 0.257 69 K C 0.847 177.451 176.600 0.007 0.000 0.939 69 K CA -0.409 55.882 56.287 0.008 0.000 0.809 69 K CB 2.042 34.506 32.500 -0.060 0.000 1.121 69 K HN 0.736 nan 8.250 nan 0.000 0.425 70 S N 2.345 118.059 115.700 0.023 0.000 2.370 70 S HA -0.172 4.298 4.470 0.000 0.000 0.226 70 S C 1.228 175.837 174.600 0.015 0.000 1.033 70 S CA 1.048 59.257 58.200 0.016 0.000 1.011 70 S CB -0.111 63.102 63.200 0.021 0.000 0.852 70 S HN 0.564 nan 8.310 nan 0.000 0.457 71 K N 0.994 121.411 120.400 0.028 0.000 2.504 71 K HA 0.156 4.476 4.320 0.000 0.000 0.195 71 K C -0.174 176.446 176.600 0.033 0.000 1.036 71 K CA 0.182 56.490 56.287 0.035 0.000 0.984 71 K CB -0.219 32.315 32.500 0.057 0.000 0.788 71 K HN 0.271 nan 8.250 nan 0.000 0.488 72 V N 2.790 122.716 119.914 0.019 0.000 2.439 72 V HA -0.014 4.106 4.120 0.000 0.000 0.271 72 V C -0.147 175.971 176.094 0.040 0.000 1.040 72 V CA -0.272 62.050 62.300 0.037 0.000 1.002 72 V CB 0.677 32.527 31.823 0.045 0.000 1.000 72 V HN 0.102 nan 8.190 nan 0.000 0.477 73 D N 3.739 124.169 120.400 0.050 0.000 2.225 73 D HA 0.539 5.179 4.640 0.000 0.000 0.248 73 D C 1.012 177.353 176.300 0.068 0.000 1.096 73 D CA 1.117 55.142 54.000 0.041 0.000 0.863 73 D CB 1.308 42.124 40.800 0.027 0.000 1.156 73 D HN 0.759 nan 8.370 nan 0.000 0.450 74 G N 3.393 112.230 108.800 0.062 0.000 2.205 74 G HA2 -0.263 3.697 3.960 0.000 0.000 0.261 74 G HA3 -0.263 3.697 3.960 0.000 0.000 0.261 74 G C -0.001 175.017 174.900 0.197 0.000 0.980 74 G CA 0.345 45.501 45.100 0.094 0.000 0.632 74 G HN 0.505 nan 8.290 nan 0.000 0.533 75 W N 0.147 121.406 121.300 -0.069 0.000 3.039 75 W HA 0.459 5.119 4.660 0.000 0.000 0.354 75 W C 0.054 176.491 176.519 -0.137 0.000 1.206 75 W CA 0.380 57.671 57.345 -0.091 0.000 1.134 75 W CB 1.222 30.641 29.460 -0.069 0.000 1.493 75 W HN 0.078 nan 8.180 nan 0.000 0.591 76 D N 0.979 120.833 120.400 -0.910 0.000 2.725 76 D HA 0.189 4.829 4.640 0.000 0.000 0.269 76 D C 0.504 176.538 176.300 -0.445 0.000 1.018 76 D CA 0.261 53.786 54.000 -0.792 0.000 0.956 76 D CB -0.737 39.255 40.800 -1.347 0.000 1.141 76 D HN 0.258 nan 8.370 nan 0.000 0.478 77 A N -0.075 122.564 122.820 -0.302 0.000 2.354 77 A HA 0.658 4.978 4.320 0.000 0.000 0.269 77 A C 0.478 178.137 177.584 0.126 0.000 1.109 77 A CA 0.308 52.388 52.037 0.072 0.000 0.800 77 A CB 0.567 19.709 19.000 0.236 0.000 1.045 77 A HN 0.494 nan 8.150 nan 0.000 0.489 78 G N 0.787 109.508 108.800 -0.131 0.000 2.646 78 G HA2 0.614 4.574 3.960 0.000 0.000 0.291 78 G HA3 0.614 4.574 3.960 0.000 0.000 0.291 78 G C -0.977 173.453 174.900 -0.783 0.000 1.445 78 G CA -0.673 44.186 45.100 -0.402 0.000 0.814 78 G HN 0.832 nan 8.290 nan 0.000 0.495 79 R N -1.557 118.248 120.500 -1.158 0.000 2.870 79 R HA 0.507 4.847 4.340 0.000 0.000 0.262 79 R C -1.398 174.290 176.300 -1.020 0.000 1.112 79 R CA -0.873 54.560 56.100 -1.112 0.000 0.976 79 R CB 1.620 31.248 30.300 -1.119 0.000 1.261 79 R HN 0.511 nan 8.270 nan 0.000 0.453 80 Y N 0.955 121.087 120.300 -0.281 0.000 2.638 80 Y HA 0.277 4.827 4.550 0.000 0.000 0.367 80 Y C -1.927 173.883 175.900 -0.150 0.000 1.001 80 Y CA -1.886 56.103 58.100 -0.185 0.000 1.133 80 Y CB 0.687 39.064 38.460 -0.139 0.000 1.199 80 Y HN 0.161 nan 8.280 nan 0.000 0.642 81 P HA 0.021 nan 4.420 nan 0.000 0.266 81 P C 0.205 177.517 177.300 0.020 0.000 1.419 81 P CA 0.183 63.228 63.100 -0.093 0.000 1.112 81 P CB 0.789 32.304 31.700 -0.308 0.000 1.438 82 E N 2.972 123.204 120.200 0.054 0.000 2.152 82 E HA -0.183 4.167 4.350 0.000 0.000 0.192 82 E C 1.769 178.419 176.600 0.083 0.000 0.983 82 E CA 0.648 57.081 56.400 0.056 0.000 0.818 82 E CB -0.181 29.545 29.700 0.043 0.000 0.758 82 E HN 0.269 nan 8.360 nan 0.000 0.467 83 K N 0.813 121.280 120.400 0.112 0.000 2.001 83 K HA -0.081 4.239 4.320 0.000 0.000 0.208 83 K C 2.250 178.940 176.600 0.150 0.000 1.048 83 K CA 1.325 57.683 56.287 0.119 0.000 0.932 83 K CB -0.289 32.286 32.500 0.124 0.000 0.715 83 K HN 0.208 nan 8.250 nan 0.000 0.437 84 A N 0.340 123.279 122.820 0.198 0.000 1.969 84 A HA -0.096 4.224 4.320 0.000 0.000 0.218 84 A C 2.101 179.880 177.584 0.324 0.000 1.169 84 A CA 1.845 54.046 52.037 0.273 0.000 0.635 84 A CB -0.426 18.750 19.000 0.294 0.000 0.810 84 A HN 0.333 nan 8.150 nan 0.000 0.445 85 S N -0.315 115.491 115.700 0.176 0.000 2.383 85 S HA -0.104 4.366 4.470 0.000 0.000 0.227 85 S C 1.892 176.595 174.600 0.172 0.000 1.026 85 S CA 1.438 59.719 58.200 0.136 0.000 0.981 85 S CB -0.172 63.046 63.200 0.029 0.000 0.818 85 S HN 0.625 nan 8.310 nan 0.000 0.472 86 K N 1.198 121.677 120.400 0.132 0.000 2.211 86 K HA 0.064 4.384 4.320 0.000 0.000 0.203 86 K C 2.189 178.855 176.600 0.112 0.000 1.050 86 K CA 1.017 57.365 56.287 0.102 0.000 0.945 86 K CB -0.183 32.361 32.500 0.074 0.000 0.732 86 K HN 0.327 nan 8.250 nan 0.000 0.451 87 A N 0.135 123.041 122.820 0.144 0.000 1.970 87 A HA -0.030 4.290 4.320 0.000 0.000 0.216 87 A C 1.703 179.319 177.584 0.054 0.000 1.170 87 A CA 0.795 52.882 52.037 0.084 0.000 0.645 87 A CB -0.366 18.678 19.000 0.073 0.000 0.816 87 A HN 0.167 nan 8.150 nan 0.000 0.447 88 F N -0.089 119.885 119.950 0.040 0.000 2.456 88 F HA 0.069 4.596 4.527 0.000 0.000 0.298 88 F C 1.938 177.762 175.800 0.041 0.000 1.104 88 F CA 0.757 58.782 58.000 0.041 0.000 1.435 88 F CB -0.076 38.953 39.000 0.049 0.000 1.078 88 F HN 0.105 nan 8.300 nan 0.000 0.546 89 L N -0.638 120.705 121.223 0.200 0.000 2.109 89 L HA -0.179 4.161 4.340 0.000 0.000 0.207 89 L C 1.914 178.830 176.870 0.076 0.000 1.086 89 L CA 0.990 55.905 54.840 0.125 0.000 0.760 89 L CB -0.502 41.614 42.059 0.096 0.000 0.910 89 L HN -0.005 nan 8.230 nan 0.000 0.437 90 D N 0.015 120.447 120.400 0.053 0.000 2.144 90 D HA -0.188 4.452 4.640 0.000 0.000 0.199 90 D C 2.011 178.315 176.300 0.007 0.000 0.984 90 D CA 1.019 55.033 54.000 0.022 0.000 0.834 90 D CB -0.061 40.742 40.800 0.006 0.000 0.955 90 D HN 0.124 nan 8.370 nan 0.000 0.465 91 L N 0.316 121.530 121.223 -0.015 0.000 2.056 91 L HA -0.064 4.276 4.340 0.000 0.000 0.207 91 L C 2.060 178.940 176.870 0.017 0.000 1.078 91 L CA 1.386 56.205 54.840 -0.035 0.000 0.749 91 L CB -0.441 41.538 42.059 -0.134 0.000 0.901 91 L HN 0.000 nan 8.230 nan 0.000 0.433 92 L N -0.674 120.581 121.223 0.053 0.000 2.217 92 L HA -0.139 4.201 4.340 0.000 0.000 0.211 92 L C 2.537 179.437 176.870 0.051 0.000 1.107 92 L CA 1.264 56.144 54.840 0.066 0.000 0.783 92 L CB -0.459 41.657 42.059 0.095 0.000 0.919 92 L HN 0.442 nan 8.230 nan 0.000 0.442 93 E N 0.392 120.619 120.200 0.045 0.000 2.107 93 E HA -0.242 4.108 4.350 0.000 0.000 0.191 93 E C 1.844 178.463 176.600 0.032 0.000 0.982 93 E CA 1.262 57.685 56.400 0.038 0.000 0.809 93 E CB 0.132 29.852 29.700 0.033 0.000 0.756 93 E HN 0.433 nan 8.360 nan 0.000 0.459 94 N N 0.151 118.867 118.700 0.026 0.000 2.135 94 N HA -0.110 4.630 4.740 0.000 0.000 0.186 94 N C 1.722 177.252 175.510 0.033 0.000 1.027 94 N CA 1.673 54.738 53.050 0.024 0.000 0.849 94 N CB -0.171 38.326 38.487 0.017 0.000 1.002 94 N HN 0.196 nan 8.380 nan 0.000 0.425 95 A N -0.009 122.832 122.820 0.035 0.000 1.902 95 A HA -0.079 4.241 4.320 0.000 0.000 0.217 95 A C 2.312 179.915 177.584 0.032 0.000 1.181 95 A CA 1.601 53.658 52.037 0.033 0.000 0.623 95 A CB -0.894 18.125 19.000 0.031 0.000 0.818 95 A HN 0.207 nan 8.150 nan 0.000 0.443 96 V N -0.284 119.652 119.914 0.038 0.000 2.548 96 V HA -0.102 4.018 4.120 0.000 0.000 0.249 96 V C 2.702 178.834 176.094 0.064 0.000 1.055 96 V CA 1.663 63.990 62.300 0.045 0.000 1.065 96 V CB -1.109 30.741 31.823 0.045 0.000 0.681 96 V HN 0.620 nan 8.190 nan 0.000 0.462 97 G N -0.040 108.794 108.800 0.056 0.000 2.403 97 G HA2 -0.217 3.743 3.960 0.000 0.000 0.216 97 G HA3 -0.217 3.743 3.960 0.000 0.000 0.216 97 G C 1.363 176.316 174.900 0.090 0.000 1.154 97 G CA 0.858 45.994 45.100 0.060 0.000 0.784 97 G HN 0.604 nan 8.290 nan 0.000 0.538 98 N N 0.685 119.438 118.700 0.088 0.000 2.270 98 N HA 0.032 4.772 4.740 0.000 0.000 0.181 98 N C 2.526 178.147 175.510 0.185 0.000 1.016 98 N CA 0.562 53.688 53.050 0.126 0.000 0.870 98 N CB -0.051 38.488 38.487 0.087 0.000 0.979 98 N HN 0.345 nan 8.380 nan 0.000 0.431 99 A N 1.555 124.467 122.820 0.153 0.000 1.898 99 A HA -0.137 4.183 4.320 0.000 0.000 0.216 99 A C 1.649 179.419 177.584 0.310 0.000 1.181 99 A CA 1.374 53.544 52.037 0.221 0.000 0.620 99 A CB -0.191 18.858 19.000 0.082 0.000 0.819 99 A HN 0.115 nan 8.150 nan 0.000 0.442 100 D N -1.472 119.050 120.400 0.203 0.000 2.183 100 D HA -0.110 4.530 4.640 0.000 0.000 0.203 100 D C 1.633 178.028 176.300 0.159 0.000 0.969 100 D CA 1.463 55.562 54.000 0.165 0.000 0.842 100 D CB -0.402 40.471 40.800 0.122 0.000 0.957 100 D HN 0.667 nan 8.370 nan 0.000 0.484 101 H N 0.765 119.883 119.070 0.080 0.000 2.495 101 H HA 0.085 4.641 4.556 0.000 0.000 0.287 101 H C 1.529 176.884 175.328 0.045 0.000 1.033 101 H CA 1.177 57.257 56.048 0.052 0.000 1.307 101 H CB 0.221 30.012 29.762 0.049 0.000 1.401 101 H HN 0.074 nan 8.280 nan 0.000 0.555 102 Q N -1.055 118.786 119.800 0.068 0.000 2.392 102 Q HA 0.163 4.503 4.340 0.000 0.000 0.203 102 Q C 0.789 176.669 176.000 -0.200 0.000 0.917 102 Q CA 0.382 56.171 55.803 -0.024 0.000 0.939 102 Q CB 0.909 29.775 28.738 0.213 0.000 1.063 102 Q HN 0.677 nan 8.270 nan 0.000 0.516 103 G N 0.199 108.930 108.800 -0.115 0.000 2.141 103 G HA2 -0.246 3.714 3.960 0.000 0.000 0.231 103 G HA3 -0.246 3.714 3.960 0.000 0.000 0.231 103 G C -0.122 174.667 174.900 -0.185 0.000 0.984 103 G CA -0.311 44.684 45.100 -0.175 0.000 0.660 103 G HN 0.228 nan 8.290 nan 0.000 0.525 104 F N 0.116 120.067 119.950 0.001 0.000 2.321 104 F HA 0.598 5.125 4.527 0.000 0.000 0.318 104 F C 0.798 176.605 175.800 0.013 0.000 1.129 104 F CA -0.398 57.606 58.000 0.006 0.000 1.074 104 F CB 0.638 39.644 39.000 0.010 0.000 1.432 104 F HN -0.059 nan 8.300 nan 0.000 0.502 105 D N 0.180 120.742 120.400 0.271 0.000 2.493 105 D HA 0.209 4.849 4.640 0.000 0.000 0.235 105 D C 1.057 177.425 176.300 0.113 0.000 1.117 105 D CA -0.065 54.020 54.000 0.142 0.000 0.930 105 D CB 0.785 41.647 40.800 0.104 0.000 1.010 105 D HN 0.590 nan 8.370 nan 0.000 0.514 106 G N 2.631 111.495 108.800 0.107 0.000 2.553 106 G HA2 -0.315 3.645 3.960 0.000 0.000 0.218 106 G HA3 -0.315 3.645 3.960 0.000 0.000 0.218 106 G C 1.234 176.157 174.900 0.038 0.000 1.195 106 G CA 0.683 45.821 45.100 0.063 0.000 0.779 106 G HN 0.519 nan 8.290 nan 0.000 0.577 107 E N 0.486 120.713 120.200 0.044 0.000 2.153 107 E HA -0.009 4.341 4.350 0.000 0.000 0.194 107 E C 2.735 179.354 176.600 0.031 0.000 0.988 107 E CA 0.698 57.121 56.400 0.037 0.000 0.811 107 E CB -0.155 29.569 29.700 0.039 0.000 0.746 107 E HN 0.448 nan 8.360 nan 0.000 0.466 108 A N 0.596 123.436 122.820 0.033 0.000 2.208 108 A HA 0.037 4.357 4.320 0.000 0.000 0.209 108 A C 1.106 178.698 177.584 0.015 0.000 1.161 108 A CA 0.126 52.180 52.037 0.028 0.000 0.782 108 A CB -0.149 18.873 19.000 0.036 0.000 0.816 108 A HN 0.101 nan 8.150 nan 0.000 0.477 109 M N 1.024 120.624 119.600 0.001 0.000 2.233 109 M HA 0.128 4.608 4.480 0.000 0.000 0.350 109 M C -0.208 176.078 176.300 -0.023 0.000 1.176 109 M CA 0.234 55.516 55.300 -0.031 0.000 1.150 109 M CB 0.825 33.373 32.600 -0.088 0.000 1.530 109 M HN 0.114 nan 8.290 nan 0.000 0.459 110 T N 3.654 118.192 114.554 -0.027 0.000 2.897 110 T HA 0.358 4.708 4.350 0.000 0.000 0.294 110 T C 0.367 175.058 174.700 -0.014 0.000 1.004 110 T CA -0.393 61.698 62.100 -0.016 0.000 1.106 110 T CB 0.385 69.245 68.868 -0.013 0.000 0.949 110 T HN 0.447 nan 8.240 nan 0.000 0.520 111 I N 3.717 124.287 120.570 0.000 0.000 2.311 111 I HA 0.106 4.276 4.170 0.000 0.000 0.297 111 I C 1.692 177.826 176.117 0.028 0.000 1.131 111 I CA -0.072 61.238 61.300 0.017 0.000 1.289 111 I CB 0.409 38.422 38.000 0.022 0.000 1.446 111 I HN 0.694 nan 8.210 nan 0.000 0.524 112 K N 5.118 125.542 120.400 0.041 0.000 2.103 112 K HA -0.063 4.257 4.320 0.000 0.000 0.204 112 K C 0.546 177.237 176.600 0.151 0.000 1.052 112 K CA 1.168 57.495 56.287 0.066 0.000 0.945 112 K CB 0.331 32.859 32.500 0.045 0.000 0.722 112 K HN 0.574 nan 8.250 nan 0.000 0.443 113 H N -1.097 117.994 119.070 0.036 0.000 3.026 113 H HA 0.283 4.839 4.556 0.000 0.000 0.352 113 H C -2.180 173.202 175.328 0.090 0.000 1.090 113 H CA -0.660 55.425 56.048 0.061 0.000 1.268 113 H CB 2.029 31.837 29.762 0.077 0.000 1.816 113 H HN -0.072 nan 8.280 nan 0.000 0.518 114 V N 4.159 123.846 119.914 -0.377 0.000 2.653 114 V HA 0.735 4.855 4.120 0.000 0.000 0.298 114 V C -1.723 174.202 176.094 -0.280 0.000 1.097 114 V CA 0.193 62.361 62.300 -0.219 0.000 0.908 114 V CB 1.058 32.897 31.823 0.026 0.000 1.024 114 V HN 0.952 nan 8.190 nan 0.000 0.435 115 A N 5.344 128.022 122.820 -0.237 0.000 2.488 115 A HA 1.000 5.320 4.320 0.000 0.000 0.298 115 A C -0.435 177.091 177.584 -0.097 0.000 1.044 115 A CA -0.067 51.869 52.037 -0.169 0.000 0.693 115 A CB 1.924 20.817 19.000 -0.180 0.000 1.272 115 A HN 2.069 nan 8.150 nan 0.000 0.402 116 A N 1.445 124.197 122.820 -0.115 0.000 2.306 116 A HA 0.772 5.092 4.320 0.000 0.000 0.314 116 A C -0.690 176.837 177.584 -0.095 0.000 1.164 116 A CA -0.300 51.762 52.037 0.041 0.000 0.822 116 A CB 0.281 19.406 19.000 0.209 0.000 1.130 116 A HN 0.956 nan 8.150 nan 0.000 0.496 117 H N 0.421 119.640 119.070 0.248 0.000 2.689 117 H HA 0.369 4.925 4.556 0.000 0.000 0.346 117 H C -0.526 174.614 175.328 -0.314 0.000 1.037 117 H CA -0.572 55.501 56.048 0.042 0.000 1.234 117 H CB 1.648 31.397 29.762 -0.021 0.000 1.572 117 H HN 0.657 nan 8.280 nan 0.000 0.524 118 K N 3.042 122.957 120.400 -0.809 0.000 2.262 118 K HA 0.126 4.446 4.320 0.000 0.000 0.288 118 K C 0.272 176.640 176.600 -0.386 0.000 1.090 118 K CA -0.084 55.651 56.287 -0.921 0.000 0.918 118 K CB 0.494 32.188 32.500 -1.343 0.000 1.139 118 K HN 0.444 nan 8.250 nan 0.000 0.462 119 V N 3.228 122.998 119.914 -0.241 0.000 3.623 119 V HA 0.219 4.339 4.120 0.000 0.000 0.271 119 V C 0.488 176.506 176.094 -0.128 0.000 1.248 119 V CA 1.259 63.471 62.300 -0.146 0.000 1.156 119 V CB -0.043 31.718 31.823 -0.103 0.000 0.870 119 V HN 1.021 nan 8.190 nan 0.000 0.453 120 G N -0.657 108.054 108.800 -0.149 0.000 2.341 120 G HA2 0.259 4.219 3.960 0.000 0.000 0.293 120 G HA3 0.259 4.219 3.960 0.000 0.000 0.293 120 G C -1.545 173.293 174.900 -0.103 0.000 1.298 120 G CA -0.725 44.309 45.100 -0.110 0.000 0.868 120 G HN 0.131 nan 8.290 nan 0.000 0.540 121 E N -0.357 119.799 120.200 -0.073 0.000 2.293 121 E HA 0.378 4.728 4.350 0.000 0.000 0.270 121 E C -0.957 175.620 176.600 -0.037 0.000 0.879 121 E CA -0.648 55.717 56.400 -0.060 0.000 0.756 121 E CB 2.735 32.402 29.700 -0.055 0.000 1.208 121 E HN 0.464 nan 8.360 nan 0.000 0.428 122 Q N 3.163 122.946 119.800 -0.028 0.000 2.390 122 Q HA 0.087 4.427 4.340 0.000 0.000 0.249 122 Q C -0.642 175.361 176.000 0.005 0.000 0.996 122 Q CA -0.595 55.202 55.803 -0.010 0.000 0.899 122 Q CB 0.650 29.386 28.738 -0.004 0.000 1.216 122 Q HN 0.357 nan 8.270 nan 0.000 0.465 123 Q N 1.992 121.798 119.800 0.010 0.000 2.286 123 Q HA 0.201 4.541 4.340 0.000 0.000 0.290 123 Q C -0.131 175.901 176.000 0.052 0.000 1.049 123 Q CA 0.462 56.281 55.803 0.026 0.000 0.923 123 Q CB 0.997 29.747 28.738 0.019 0.000 1.183 123 Q HN 0.729 nan 8.270 nan 0.000 0.383 124 G N 1.754 110.606 108.800 0.087 0.000 2.612 124 G HA2 0.600 4.560 3.960 0.000 0.000 0.298 124 G HA3 0.600 4.560 3.960 0.000 0.000 0.298 124 G C -1.247 173.746 174.900 0.156 0.000 1.336 124 G CA -0.640 44.541 45.100 0.135 0.000 0.953 124 G HN 0.372 nan 8.290 nan 0.000 0.482 125 R N -0.266 120.306 120.500 0.120 0.000 2.686 125 R HA 0.701 5.041 4.340 0.000 0.000 0.286 125 R C -0.959 175.355 176.300 0.024 0.000 0.969 125 R CA -0.876 55.277 56.100 0.088 0.000 0.898 125 R CB 1.874 32.198 30.300 0.040 0.000 1.183 125 R HN 0.464 nan 8.270 nan 0.000 0.456 126 K N 3.546 123.948 120.400 0.003 0.000 2.463 126 K HA 0.530 4.850 4.320 0.000 0.000 0.255 126 K C -2.707 173.824 176.600 -0.115 0.000 0.942 126 K CA -2.112 54.073 56.287 -0.170 0.000 0.814 126 K CB 1.793 34.096 32.500 -0.328 0.000 1.122 126 K HN 0.288 nan 8.250 nan 0.000 0.425 127 P HA 0.201 nan 4.420 nan 0.000 0.271 127 P C -0.813 176.436 177.300 -0.085 0.000 1.226 127 P CA -0.342 62.707 63.100 -0.086 0.000 0.765 127 P CB 0.760 32.409 31.700 -0.085 0.000 0.835 128 R N 2.137 122.610 120.500 -0.045 0.000 2.944 128 R HA 0.768 5.108 4.340 0.000 0.000 0.233 128 R C 0.204 176.491 176.300 -0.022 0.000 1.346 128 R CA -1.196 54.886 56.100 -0.030 0.000 1.082 128 R CB 0.268 30.567 30.300 -0.002 0.000 1.434 128 R HN 0.396 nan 8.270 nan 0.000 0.510 129 A N 0.794 123.606 122.820 -0.012 0.000 2.327 129 A HA 0.347 4.667 4.320 0.000 0.000 0.255 129 A C 0.390 177.971 177.584 -0.005 0.000 1.099 129 A CA -0.167 51.865 52.037 -0.009 0.000 0.801 129 A CB -0.039 18.958 19.000 -0.004 0.000 1.062 129 A HN 0.766 nan 8.150 nan 0.000 0.496 130 M N -1.074 118.523 119.600 -0.004 0.000 2.751 130 M HA -0.202 4.278 4.480 0.000 0.000 0.199 130 M C 0.987 177.286 176.300 -0.003 0.000 0.550 130 M CA 1.395 56.694 55.300 -0.002 0.000 0.640 130 M CB -2.867 29.734 32.600 0.002 0.000 2.351 130 M HN 2.442 nan 8.290 nan 0.000 0.613 131 G N 0.290 109.087 108.800 -0.006 0.000 2.179 131 G HA2 -0.318 3.642 3.960 0.000 0.000 0.257 131 G HA3 -0.318 3.642 3.960 0.000 0.000 0.257 131 G C 0.174 175.071 174.900 -0.004 0.000 1.010 131 G CA 0.845 45.941 45.100 -0.006 0.000 0.736 131 G HN 0.829 nan 8.290 nan 0.000 0.513 132 R N 0.033 120.531 120.500 -0.003 0.000 2.668 132 R HA 0.797 5.137 4.340 0.000 0.000 0.279 132 R C -0.361 175.939 176.300 0.001 0.000 0.976 132 R CA 0.035 56.136 56.100 0.002 0.000 0.978 132 R CB 1.497 31.801 30.300 0.008 0.000 1.133 132 R HN 0.774 nan 8.270 nan 0.000 0.484 133 A N 1.847 124.672 122.820 0.007 0.000 2.374 133 A HA 0.511 4.831 4.320 0.000 0.000 0.305 133 A C -0.954 176.650 177.584 0.032 0.000 1.053 133 A CA -0.652 51.391 52.037 0.010 0.000 0.726 133 A CB 1.584 20.586 19.000 0.003 0.000 1.229 133 A HN 0.853 nan 8.150 nan 0.000 0.431 134 S N 1.088 116.821 115.700 0.055 0.000 2.689 134 S HA 0.864 5.334 4.470 0.000 0.000 0.306 134 S C 0.274 174.957 174.600 0.138 0.000 1.104 134 S CA -0.154 58.100 58.200 0.089 0.000 0.973 134 S CB 1.486 64.749 63.200 0.104 0.000 1.121 134 S HN 2.046 nan 8.310 nan 0.000 0.523 135 A N 0.871 123.773 122.820 0.138 0.000 2.483 135 A HA 0.430 4.750 4.320 0.000 0.000 0.238 135 A C -0.395 177.364 177.584 0.293 0.000 1.070 135 A CA -0.384 51.748 52.037 0.159 0.000 0.770 135 A CB -0.085 18.965 19.000 0.083 0.000 1.008 135 A HN 0.954 nan 8.150 nan 0.000 0.497 136 W N 3.597 124.896 121.300 -0.002 0.000 1.752 136 W HA 0.181 4.841 4.660 0.000 0.000 0.308 136 W C -1.196 175.320 176.519 -0.004 0.000 0.978 136 W CA -0.799 56.545 57.345 -0.001 0.000 1.401 136 W CB 0.659 30.119 29.460 0.000 0.000 1.522 136 W HN 0.822 nan 8.180 nan 0.000 0.359 137 N N 1.178 119.849 118.700 -0.047 0.000 2.476 137 N HA 0.407 5.147 4.740 0.000 0.000 0.275 137 N C -0.508 174.937 175.510 -0.108 0.000 1.190 137 N CA -0.178 52.843 53.050 -0.048 0.000 0.977 137 N CB 1.633 40.096 38.487 -0.039 0.000 1.200 137 N HN -0.103 nan 8.380 nan 0.000 0.515 138 S N 0.908 116.571 115.700 -0.061 0.000 2.478 138 S HA 0.505 4.975 4.470 0.000 0.000 0.312 138 S C -2.610 171.954 174.600 -0.061 0.000 1.094 138 S CA -1.083 57.079 58.200 -0.064 0.000 1.081 138 S CB 1.978 65.162 63.200 -0.028 0.000 1.007 138 S HN 0.330 nan 8.310 nan 0.000 0.475 139 P HA 0.269 nan 4.420 nan 0.000 0.276 139 P C -0.996 176.270 177.300 -0.058 0.000 1.230 139 P CA -0.396 62.662 63.100 -0.071 0.000 0.776 139 P CB 0.391 32.061 31.700 -0.049 0.000 0.888 140 Q N 1.297 121.048 119.800 -0.082 0.000 2.325 140 Q HA 0.470 4.810 4.340 0.000 0.000 0.262 140 Q C -0.926 175.019 176.000 -0.091 0.000 0.968 140 Q CA -0.782 54.980 55.803 -0.068 0.000 0.877 140 Q CB 1.501 30.199 28.738 -0.066 0.000 1.253 140 Q HN 0.198 nan 8.270 nan 0.000 0.448 141 V N 2.133 122.020 119.914 -0.045 0.000 2.555 141 V HA 0.382 4.502 4.120 0.000 0.000 0.302 141 V C -0.667 175.413 176.094 -0.023 0.000 1.038 141 V CA -0.819 61.469 62.300 -0.020 0.000 0.887 141 V CB 2.051 33.931 31.823 0.096 0.000 0.991 141 V HN 0.675 nan 8.190 nan 0.000 0.434 142 D N 1.844 122.238 120.400 -0.010 0.000 2.248 142 D HA 0.677 5.317 4.640 0.000 0.000 0.246 142 D C -1.096 175.222 176.300 0.030 0.000 1.027 142 D CA -0.007 53.981 54.000 -0.020 0.000 0.853 142 D CB 2.193 42.974 40.800 -0.033 0.000 1.243 142 D HN 0.443 nan 8.370 nan 0.000 0.462 143 V N 2.157 122.042 119.914 -0.048 0.000 2.668 143 V HA 0.421 4.541 4.120 0.000 0.000 0.304 143 V C -1.312 174.733 176.094 -0.082 0.000 1.071 143 V CA -0.680 61.588 62.300 -0.054 0.000 0.894 143 V CB 1.731 33.425 31.823 -0.215 0.000 1.008 143 V HN 0.611 nan 8.190 nan 0.000 0.425 144 E N 6.092 126.284 120.200 -0.014 0.000 2.242 144 E HA 0.715 5.065 4.350 0.000 0.000 0.275 144 E C -1.253 175.387 176.600 0.066 0.000 1.002 144 E CA -0.955 55.441 56.400 -0.007 0.000 0.841 144 E CB 2.585 32.271 29.700 -0.024 0.000 1.109 144 E HN 0.538 nan 8.360 nan 0.000 0.394 145 L N 2.740 124.068 121.223 0.174 0.000 2.470 145 L HA 0.483 4.823 4.340 0.000 0.000 0.268 145 L C -1.834 175.154 176.870 0.196 0.000 0.964 145 L CA -0.519 54.409 54.840 0.146 0.000 0.839 145 L CB 1.708 43.816 42.059 0.082 0.000 1.276 145 L HN 0.716 nan 8.230 nan 0.000 0.403 146 I N 5.973 126.641 120.570 0.162 0.000 2.389 146 I HA 0.406 4.576 4.170 0.000 0.000 0.288 146 I C -0.752 175.380 176.117 0.025 0.000 0.999 146 I CA -0.555 60.795 61.300 0.084 0.000 1.129 146 I CB 1.643 39.710 38.000 0.112 0.000 1.288 146 I HN 0.445 nan 8.210 nan 0.000 0.444 147 L N 6.238 127.433 121.223 -0.046 0.000 2.309 147 L HA 0.540 4.880 4.340 0.000 0.000 0.282 147 L C -0.100 176.676 176.870 -0.158 0.000 1.036 147 L CA -0.308 54.480 54.840 -0.088 0.000 0.806 147 L CB 1.761 43.750 42.059 -0.115 0.000 1.220 147 L HN 0.629 nan 8.230 nan 0.000 0.429 148 E N 1.737 121.859 120.200 -0.130 0.000 2.343 148 E HA 0.278 4.628 4.350 0.000 0.000 0.270 148 E C -1.141 175.387 176.600 -0.119 0.000 0.895 148 E CA -0.772 55.545 56.400 -0.139 0.000 0.767 148 E CB 1.980 31.641 29.700 -0.066 0.000 1.248 148 E HN 0.507 nan 8.360 nan 0.000 0.440 149 E N 2.562 122.703 120.200 -0.098 0.000 2.384 149 E HA 0.115 4.465 4.350 0.000 0.000 0.266 149 E C -2.037 174.564 176.600 0.002 0.000 1.012 149 E CA -1.185 55.206 56.400 -0.015 0.000 0.901 149 E CB 0.572 30.317 29.700 0.074 0.000 0.967 149 E HN 0.265 nan 8.360 nan 0.000 0.435 150 P HA 0.000 nan 4.420 nan 0.000 0.216 150 P CA 0.000 63.107 63.100 0.011 0.000 0.800 150 P CB 0.000 31.708 31.700 0.013 0.000 0.726