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 1hqz_1_8 DATA FIRST_RESID 5 DATA SEQUENCE PIDYTTHSRE IDAEYLKIVR GSDPDTTWLI ISPNAKKEYE PESTGSSFHD DATA SEQUENCE FLQLFDETKV QYGLARVSPP GSDVEKIIII GWCPDSAPLK TRASFAANFA DATA SEQUENCE AVANNLFKGY HVQVTARDED DLDENELLMK IS 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.272 177.300 -0.047 0.000 1.155 5 P CA 0.000 63.076 63.100 -0.039 0.000 0.800 5 P CB 0.000 31.668 31.700 -0.054 0.000 0.726 6 I N 1.440 121.959 120.570 -0.085 0.000 2.575 6 I HA 0.324 4.494 4.170 -0.000 0.000 0.285 6 I C -0.492 175.476 176.117 -0.248 0.000 1.085 6 I CA 0.133 61.376 61.300 -0.095 0.000 1.403 6 I CB 0.898 38.808 38.000 -0.150 0.000 1.409 6 I HN 0.354 nan 8.210 nan 0.000 0.557 7 D N 6.802 127.149 120.400 -0.088 0.000 2.460 7 D HA 0.157 4.797 4.640 -0.000 0.000 0.232 7 D C -0.607 175.684 176.300 -0.015 0.000 1.079 7 D CA -0.308 53.605 54.000 -0.144 0.000 0.864 7 D CB 0.451 41.249 40.800 -0.003 0.000 1.048 7 D HN 0.427 nan 8.370 nan 0.000 0.523 8 Y N 0.926 121.230 120.300 0.005 0.000 2.682 8 Y HA 0.404 4.954 4.550 -0.001 0.000 0.251 8 Y C 0.955 176.860 175.900 0.008 0.000 1.172 8 Y CA -0.674 57.435 58.100 0.014 0.000 1.186 8 Y CB -0.003 38.363 38.460 -0.156 0.000 1.216 8 Y HN 0.100 nan 8.280 nan 0.000 0.540 9 T N -1.295 113.290 114.554 0.053 0.000 3.046 9 T HA -0.041 4.309 4.350 -0.000 0.000 0.242 9 T C 1.714 176.414 174.700 0.001 0.000 1.018 9 T CA 1.377 63.511 62.100 0.057 0.000 1.131 9 T CB -0.169 68.676 68.868 -0.038 0.000 0.904 9 T HN 0.357 nan 8.240 nan 0.000 0.459 10 T N 1.676 116.182 114.554 -0.080 0.000 2.685 10 T HA -0.165 4.185 4.350 -0.000 0.000 0.268 10 T C 1.023 175.517 174.700 -0.344 0.000 1.034 10 T CA 1.295 63.249 62.100 -0.243 0.000 1.149 10 T CB -0.309 68.343 68.868 -0.360 0.000 0.860 10 T HN 0.472 nan 8.240 nan 0.000 0.449 11 H N 0.494 119.620 119.070 0.094 0.000 2.503 11 H HA 0.365 4.921 4.556 -0.000 0.000 0.296 11 H C 1.989 177.388 175.328 0.119 0.000 1.097 11 H CA 0.346 56.456 56.048 0.102 0.000 1.055 11 H CB -0.069 29.762 29.762 0.116 0.000 1.580 11 H HN 0.432 nan 8.280 nan 0.000 0.546 12 S N 0.729 116.525 115.700 0.162 0.000 2.374 12 S HA -0.283 4.186 4.470 -0.000 0.000 0.227 12 S C 2.256 176.948 174.600 0.153 0.000 1.037 12 S CA 1.201 59.495 58.200 0.157 0.000 1.024 12 S CB 0.053 63.323 63.200 0.116 0.000 0.861 12 S HN 0.265 nan 8.310 nan 0.000 0.456 13 R N 1.662 122.241 120.500 0.131 0.000 2.122 13 R HA -0.139 4.201 4.340 -0.000 0.000 0.236 13 R C 2.209 178.588 176.300 0.132 0.000 1.129 13 R CA 2.332 58.502 56.100 0.116 0.000 0.925 13 R CB -0.908 29.451 30.300 0.098 0.000 0.850 13 R HN 0.532 nan 8.270 nan 0.000 0.431 14 E N -0.076 120.216 120.200 0.154 0.000 2.031 14 E HA -0.119 4.230 4.350 -0.000 0.000 0.193 14 E C 2.035 178.732 176.600 0.160 0.000 0.994 14 E CA 1.767 58.250 56.400 0.138 0.000 0.800 14 E CB -0.275 29.505 29.700 0.133 0.000 0.752 14 E HN 0.392 nan 8.360 nan 0.000 0.447 15 I N 1.284 121.979 120.570 0.207 0.000 2.099 15 I HA -0.286 3.883 4.170 -0.000 0.000 0.239 15 I C 1.642 177.929 176.117 0.283 0.000 1.066 15 I CA 1.409 62.863 61.300 0.256 0.000 1.324 15 I CB -0.441 37.722 38.000 0.272 0.000 1.037 15 I HN 0.065 nan 8.210 nan 0.000 0.401 16 D N 1.187 121.737 120.400 0.251 0.000 2.149 16 D HA -0.171 4.468 4.640 -0.000 0.000 0.198 16 D C 2.199 178.653 176.300 0.257 0.000 0.990 16 D CA 1.576 55.757 54.000 0.302 0.000 0.839 16 D CB -0.259 40.674 40.800 0.222 0.000 0.948 16 D HN 0.395 nan 8.370 nan 0.000 0.460 17 A N 1.341 124.259 122.820 0.164 0.000 1.858 17 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 17 A C 2.072 179.700 177.584 0.073 0.000 1.190 17 A CA 1.379 53.474 52.037 0.097 0.000 0.617 17 A CB -0.326 18.716 19.000 0.071 0.000 0.827 17 A HN 0.039 nan 8.150 nan 0.000 0.443 18 E N -1.025 119.232 120.200 0.094 0.000 2.077 18 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 18 E C 1.826 178.460 176.600 0.056 0.000 0.989 18 E CA 1.479 57.909 56.400 0.049 0.000 0.800 18 E CB -0.691 29.044 29.700 0.058 0.000 0.746 18 E HN 0.800 nan 8.360 nan 0.000 0.452 19 Y N 1.696 122.015 120.300 0.032 0.000 2.128 19 Y HA -0.202 4.348 4.550 -0.001 0.000 0.284 19 Y C 2.158 178.055 175.900 -0.004 0.000 1.154 19 Y CA 1.474 59.578 58.100 0.007 0.000 1.149 19 Y CB -0.576 37.976 38.460 0.153 0.000 0.976 19 Y HN -0.063 nan 8.280 nan 0.000 0.505 20 L N 0.078 121.136 121.223 -0.276 0.000 2.093 20 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 20 L C 2.491 179.219 176.870 -0.236 0.000 1.085 20 L CA 1.574 56.198 54.840 -0.361 0.000 0.755 20 L CB -0.514 41.465 42.059 -0.133 0.000 0.904 20 L HN 0.181 nan 8.230 nan 0.000 0.435 21 K N 0.245 120.560 120.400 -0.141 0.000 2.063 21 K HA -0.172 4.148 4.320 -0.000 0.000 0.208 21 K C 2.015 178.536 176.600 -0.131 0.000 1.048 21 K CA 1.399 57.619 56.287 -0.111 0.000 0.928 21 K CB -0.181 32.267 32.500 -0.085 0.000 0.713 21 K HN 0.280 nan 8.250 nan 0.000 0.442 22 I N 0.804 121.280 120.570 -0.156 0.000 2.233 22 I HA -0.218 3.952 4.170 -0.000 0.000 0.243 22 I C 2.318 178.343 176.117 -0.154 0.000 1.093 22 I CA 0.905 62.120 61.300 -0.142 0.000 1.380 22 I CB -0.410 37.511 38.000 -0.131 0.000 1.067 22 I HN -0.016 nan 8.210 nan 0.000 0.413 23 V N -0.954 118.807 119.914 -0.255 0.000 2.759 23 V HA -0.143 3.976 4.120 -0.000 0.000 0.256 23 V C 2.199 178.206 176.094 -0.144 0.000 1.080 23 V CA 1.412 63.585 62.300 -0.211 0.000 1.101 23 V CB -0.952 30.660 31.823 -0.353 0.000 0.698 23 V HN 0.344 nan 8.190 nan 0.000 0.477 24 R N 0.836 121.244 120.500 -0.154 0.000 2.254 24 R HA 0.352 4.691 4.340 -0.000 0.000 0.195 24 R C 1.659 177.916 176.300 -0.072 0.000 0.957 24 R CA 0.583 56.623 56.100 -0.099 0.000 1.024 24 R CB 0.057 30.298 30.300 -0.099 0.000 0.952 24 R HN 0.682 nan 8.270 nan 0.000 0.484 25 G N 1.474 110.228 108.800 -0.077 0.000 2.273 25 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.280 25 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.280 25 G C 0.589 175.457 174.900 -0.054 0.000 1.047 25 G CA 0.620 45.684 45.100 -0.059 0.000 0.869 25 G HN 0.453 nan 8.290 nan 0.000 0.502 26 S N -1.716 113.947 115.700 -0.061 0.000 2.593 26 S HA 0.389 4.858 4.470 -0.000 0.000 0.217 26 S C 0.363 174.934 174.600 -0.048 0.000 0.966 26 S CA 0.684 58.853 58.200 -0.051 0.000 0.914 26 S CB 0.724 63.893 63.200 -0.052 0.000 0.776 26 S HN 0.625 nan 8.310 nan 0.000 0.523 27 D N 0.523 120.890 120.400 -0.055 0.000 2.470 27 D HA 0.411 5.050 4.640 -0.000 0.000 0.233 27 D C -2.532 173.733 176.300 -0.059 0.000 1.372 27 D CA -1.654 52.313 54.000 -0.056 0.000 0.994 27 D CB 1.749 42.511 40.800 -0.064 0.000 1.377 27 D HN -0.214 nan 8.370 nan 0.000 0.586 28 P HA -0.062 nan 4.420 nan 0.000 0.219 28 P C 0.475 177.746 177.300 -0.048 0.000 1.146 28 P CA 0.760 63.837 63.100 -0.038 0.000 0.808 28 P CB 0.343 32.028 31.700 -0.026 0.000 0.779 29 D N -1.714 118.648 120.400 -0.063 0.000 2.312 29 D HA -0.015 4.625 4.640 -0.000 0.000 0.211 29 D C 0.190 176.403 176.300 -0.145 0.000 0.964 29 D CA 1.140 55.090 54.000 -0.083 0.000 0.877 29 D CB -0.301 40.453 40.800 -0.077 0.000 0.924 29 D HN 0.149 nan 8.370 nan 0.000 0.515 30 T N -0.408 114.055 114.554 -0.151 0.000 2.991 30 T HA 0.262 4.612 4.350 -0.000 0.000 0.347 30 T C 0.891 175.483 174.700 -0.179 0.000 1.122 30 T CA -0.478 61.487 62.100 -0.225 0.000 1.062 30 T CB 1.374 70.125 68.868 -0.195 0.000 1.043 30 T HN 0.009 nan 8.240 nan 0.000 0.491 31 T N -1.572 112.874 114.554 -0.180 0.000 3.003 31 T HA 0.243 4.593 4.350 -0.000 0.000 0.261 31 T C 0.383 175.070 174.700 -0.021 0.000 1.003 31 T CA -0.588 61.469 62.100 -0.070 0.000 0.917 31 T CB 0.324 69.200 68.868 0.013 0.000 1.084 31 T HN 0.742 nan 8.240 nan 0.000 0.522 32 W N 0.539 121.736 121.300 -0.172 0.000 3.083 32 W HA 0.791 5.450 4.660 -0.001 0.000 0.333 32 W C -2.559 173.861 176.519 -0.166 0.000 1.217 32 W CA -1.735 55.421 57.345 -0.316 0.000 1.170 32 W CB 1.252 30.348 29.460 -0.607 0.000 1.437 32 W HN 0.078 nan 8.180 nan 0.000 0.557 33 L N 2.431 123.847 121.223 0.321 0.000 2.506 33 L HA 0.732 5.071 4.340 -0.000 0.000 0.257 33 L C -1.927 175.239 176.870 0.494 0.000 0.964 33 L CA -0.799 54.222 54.840 0.301 0.000 0.836 33 L CB 2.220 44.332 42.059 0.089 0.000 1.384 33 L HN 0.504 nan 8.230 nan 0.000 0.410 34 I N 5.346 126.178 120.570 0.436 0.000 2.499 34 I HA 0.492 4.661 4.170 -0.000 0.000 0.288 34 I C -0.553 175.766 176.117 0.335 0.000 1.048 34 I CA -0.697 60.814 61.300 0.352 0.000 1.062 34 I CB 1.946 39.977 38.000 0.050 0.000 1.238 34 I HN 0.659 nan 8.210 nan 0.000 0.426 35 I N 2.262 123.113 120.570 0.469 0.000 2.460 35 I HA 0.748 4.918 4.170 -0.000 0.000 0.298 35 I C -0.329 176.076 176.117 0.481 0.000 0.989 35 I CA -0.247 61.337 61.300 0.474 0.000 1.173 35 I CB 1.998 40.361 38.000 0.605 0.000 1.338 35 I HN 0.447 nan 8.210 nan 0.000 0.456 36 S N 4.944 120.792 115.700 0.248 0.000 2.595 36 S HA 0.665 5.135 4.470 -0.000 0.000 0.281 36 S C -2.871 171.452 174.600 -0.463 0.000 1.117 36 S CA -1.447 56.739 58.200 -0.024 0.000 0.873 36 S CB 2.240 65.438 63.200 -0.003 0.000 1.108 36 S HN 0.641 nan 8.310 nan 0.000 0.477 37 P HA 0.253 nan 4.420 nan 0.000 0.281 37 P C -1.020 176.119 177.300 -0.268 0.000 1.252 37 P CA -0.370 62.288 63.100 -0.736 0.000 0.778 37 P CB 0.345 31.655 31.700 -0.651 0.000 0.895 38 N N 2.254 120.862 118.700 -0.154 0.000 2.431 38 N HA 0.218 4.957 4.740 -0.000 0.000 0.289 38 N C 1.417 176.904 175.510 -0.039 0.000 1.277 38 N CA -0.424 52.581 53.050 -0.075 0.000 0.972 38 N CB -0.752 37.707 38.487 -0.047 0.000 1.143 38 N HN 0.287 nan 8.380 nan 0.000 0.578 39 A N -0.544 122.267 122.820 -0.016 0.000 1.986 39 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 39 A C 1.430 179.022 177.584 0.012 0.000 1.171 39 A CA 1.434 53.470 52.037 -0.002 0.000 0.640 39 A CB -0.718 18.284 19.000 0.004 0.000 0.811 39 A HN 0.705 nan 8.150 nan 0.000 0.451 40 K N -0.675 119.741 120.400 0.027 0.000 2.469 40 K HA 0.160 4.479 4.320 -0.000 0.000 0.201 40 K C -0.360 176.271 176.600 0.050 0.000 1.028 40 K CA 0.002 56.314 56.287 0.041 0.000 1.170 40 K CB 0.063 32.597 32.500 0.058 0.000 0.874 40 K HN 0.433 nan 8.250 nan 0.000 0.507 41 K N 1.197 121.618 120.400 0.035 0.000 3.071 41 K HA -0.202 4.118 4.320 -0.000 0.000 0.265 41 K C -1.144 175.521 176.600 0.108 0.000 1.060 41 K CA 0.894 57.212 56.287 0.052 0.000 0.767 41 K CB -1.312 31.233 32.500 0.075 0.000 1.241 41 K HN 0.404 nan 8.250 nan 0.000 0.486 42 E N 0.429 120.693 120.200 0.106 0.000 2.158 42 E HA 0.238 4.588 4.350 -0.000 0.000 0.271 42 E C -0.736 175.991 176.600 0.211 0.000 0.911 42 E CA -0.853 55.681 56.400 0.222 0.000 0.767 42 E CB 0.786 30.663 29.700 0.295 0.000 1.120 42 E HN 0.034 nan 8.360 nan 0.000 0.405 43 Y N 2.433 122.864 120.300 0.219 0.000 2.346 43 Y HA 0.112 4.662 4.550 -0.000 0.000 0.330 43 Y C 0.768 176.796 175.900 0.212 0.000 1.178 43 Y CA 0.232 58.462 58.100 0.217 0.000 1.331 43 Y CB 0.780 39.390 38.460 0.251 0.000 1.253 43 Y HN 0.508 nan 8.280 nan 0.000 0.529 44 E N 2.545 122.863 120.200 0.198 0.000 2.423 44 E HA 0.463 4.813 4.350 -0.000 0.000 0.280 44 E C -3.248 173.422 176.600 0.118 0.000 1.030 44 E CA -2.772 53.678 56.400 0.084 0.000 0.812 44 E CB 1.772 31.294 29.700 -0.298 0.000 1.313 44 E HN 0.134 nan 8.360 nan 0.000 0.456 45 P HA -0.023 nan 4.420 nan 0.000 0.264 45 P C -0.332 177.006 177.300 0.064 0.000 1.193 45 P CA 0.420 63.592 63.100 0.120 0.000 0.763 45 P CB 0.682 32.434 31.700 0.087 0.000 0.810 46 E N 1.790 122.041 120.200 0.084 0.000 2.364 46 E HA 0.074 4.424 4.350 -0.000 0.000 0.203 46 E C -0.307 176.318 176.600 0.041 0.000 0.888 46 E CA 0.190 56.616 56.400 0.042 0.000 0.989 46 E CB 0.531 30.252 29.700 0.036 0.000 0.985 46 E HN 0.524 nan 8.360 nan 0.000 0.499 47 S N -0.621 115.125 115.700 0.077 0.000 2.578 47 S HA 0.451 4.921 4.470 -0.000 0.000 0.272 47 S C -0.482 174.081 174.600 -0.061 0.000 1.145 47 S CA -0.528 57.705 58.200 0.055 0.000 0.835 47 S CB 1.599 64.907 63.200 0.179 0.000 1.104 47 S HN 0.132 nan 8.310 nan 0.000 0.458 48 T N -1.615 112.667 114.554 -0.454 0.000 2.841 48 T HA 0.986 5.335 4.350 -0.000 0.000 0.296 48 T C 0.108 173.886 174.700 -1.536 0.000 1.166 48 T CA -0.293 61.189 62.100 -1.031 0.000 1.007 48 T CB 1.158 69.717 68.868 -0.515 0.000 1.253 48 T HN 2.104 nan 8.240 nan 0.000 0.511 49 G N -0.395 107.227 108.800 -1.963 0.000 2.428 49 G HA2 0.492 4.452 3.960 -0.000 0.000 0.304 49 G HA3 0.492 4.452 3.960 -0.000 0.000 0.304 49 G C 0.084 174.504 174.900 -0.800 0.000 1.303 49 G CA 0.057 44.474 45.100 -1.138 0.000 0.825 49 G HN 1.478 nan 8.290 nan 0.000 0.484 50 S N -1.871 113.760 115.700 -0.114 0.000 2.549 50 S HA 0.389 4.858 4.470 -0.000 0.000 0.225 50 S C 0.979 175.773 174.600 0.322 0.000 1.039 50 S CA 0.974 59.212 58.200 0.064 0.000 0.942 50 S CB 0.509 63.721 63.200 0.019 0.000 0.881 50 S HN 1.234 nan 8.310 nan 0.000 0.503 51 S N 1.145 117.137 115.700 0.487 0.000 2.452 51 S HA 0.447 4.917 4.470 -0.000 0.000 0.284 51 S C 0.393 175.266 174.600 0.456 0.000 1.171 51 S CA -0.777 57.678 58.200 0.426 0.000 1.064 51 S CB 0.097 63.489 63.200 0.321 0.000 0.967 51 S HN 0.319 nan 8.310 nan 0.000 0.484 52 F N 5.754 125.828 119.950 0.208 0.000 2.171 52 F HA -0.077 4.450 4.527 -0.000 0.000 0.300 52 F C 2.268 178.127 175.800 0.099 0.000 1.090 52 F CA 2.188 60.261 58.000 0.121 0.000 1.293 52 F CB -0.547 38.528 39.000 0.124 0.000 1.013 52 F HN 0.954 nan 8.300 nan 0.000 0.486 53 H N 0.321 119.405 119.070 0.023 0.000 2.319 53 H HA -0.167 4.389 4.556 -0.001 0.000 0.299 53 H C 1.649 176.869 175.328 -0.180 0.000 1.092 53 H CA 2.210 58.195 56.048 -0.105 0.000 1.302 53 H CB -0.434 29.331 29.762 0.006 0.000 1.373 53 H HN 0.239 nan 8.280 nan 0.000 0.497 54 D N 0.264 120.699 120.400 0.059 0.000 2.097 54 D HA -0.163 4.477 4.640 -0.000 0.000 0.195 54 D C 2.154 178.191 176.300 -0.437 0.000 0.989 54 D CA 0.912 54.885 54.000 -0.045 0.000 0.827 54 D CB -0.857 40.063 40.800 0.200 0.000 0.966 54 D HN 0.315 nan 8.370 nan 0.000 0.456 55 F N 2.101 121.446 119.950 -1.008 0.000 2.063 55 F HA -0.245 4.281 4.527 -0.000 0.000 0.298 55 F C 2.109 177.330 175.800 -0.966 0.000 1.105 55 F CA 1.423 58.414 58.000 -1.682 0.000 1.215 55 F CB -0.694 37.363 39.000 -1.572 0.000 0.972 55 F HN -0.101 nan 8.300 nan 0.000 0.483 56 L N -0.332 120.361 121.223 -0.883 0.000 2.450 56 L HA -0.179 4.161 4.340 -0.000 0.000 0.224 56 L C 1.767 178.319 176.870 -0.531 0.000 1.149 56 L CA 1.064 55.467 54.840 -0.729 0.000 0.816 56 L CB -0.689 40.977 42.059 -0.655 0.000 0.932 56 L HN 0.383 nan 8.230 nan 0.000 0.449 57 Q N -0.779 118.700 119.800 -0.536 0.000 2.247 57 Q HA 0.184 4.524 4.340 -0.000 0.000 0.211 57 Q C 1.319 177.086 176.000 -0.389 0.000 0.861 57 Q CA -0.059 55.512 55.803 -0.387 0.000 0.949 57 Q CB 0.697 29.253 28.738 -0.303 0.000 1.115 57 Q HN 0.493 nan 8.270 nan 0.000 0.507 58 L N 0.453 121.329 121.223 -0.578 0.000 2.653 58 L HA 0.280 4.620 4.340 -0.000 0.000 0.231 58 L C -0.186 176.269 176.870 -0.692 0.000 1.153 58 L CA 0.075 54.588 54.840 -0.544 0.000 0.933 58 L CB -0.129 41.632 42.059 -0.496 0.000 1.175 58 L HN 0.117 nan 8.230 nan 0.000 0.473 59 F N 0.397 119.910 119.950 -0.728 0.000 2.384 59 F HA 0.166 4.693 4.527 -0.001 0.000 0.338 59 F C 1.007 176.416 175.800 -0.652 0.000 1.103 59 F CA -0.410 56.999 58.000 -0.986 0.000 1.157 59 F CB 0.726 38.462 39.000 -2.107 0.000 1.167 59 F HN -0.102 nan 8.300 nan 0.000 0.529 60 D N 3.023 123.302 120.400 -0.201 0.000 2.316 60 D HA 0.015 4.654 4.640 -0.000 0.000 0.245 60 D C 0.702 177.221 176.300 0.364 0.000 1.171 60 D CA -0.157 53.872 54.000 0.048 0.000 0.856 60 D CB 0.894 41.722 40.800 0.047 0.000 1.090 60 D HN 0.786 nan 8.370 nan 0.000 0.476 61 E N 1.216 121.614 120.200 0.330 0.000 2.526 61 E HA -0.091 4.258 4.350 -0.000 0.000 0.198 61 E C 0.686 177.378 176.600 0.154 0.000 1.091 61 E CA 0.416 57.037 56.400 0.368 0.000 0.880 61 E CB -0.210 29.637 29.700 0.246 0.000 0.873 61 E HN 0.371 nan 8.360 nan 0.000 0.527 62 T N -2.305 112.331 114.554 0.135 0.000 3.044 62 T HA 0.247 4.596 4.350 -0.000 0.000 0.260 62 T C 0.282 175.016 174.700 0.056 0.000 1.019 62 T CA -0.530 61.605 62.100 0.057 0.000 0.921 62 T CB 0.209 69.099 68.868 0.037 0.000 1.053 62 T HN -0.044 nan 8.240 nan 0.000 0.533 63 K N 0.690 121.161 120.400 0.119 0.000 2.469 63 K HA 0.661 4.981 4.320 -0.000 0.000 0.254 63 K C -1.416 175.282 176.600 0.163 0.000 0.939 63 K CA -0.944 55.407 56.287 0.107 0.000 0.812 63 K CB 3.057 35.609 32.500 0.087 0.000 1.301 63 K HN -0.122 nan 8.250 nan 0.000 0.433 64 V N 3.357 123.339 119.914 0.112 0.000 2.470 64 V HA 0.095 4.215 4.120 -0.000 0.000 0.276 64 V C -0.243 175.966 176.094 0.191 0.000 1.040 64 V CA 0.118 62.462 62.300 0.072 0.000 1.008 64 V CB 0.597 32.484 31.823 0.107 0.000 0.990 64 V HN 0.675 nan 8.190 nan 0.000 0.477 65 Q N 3.822 123.703 119.800 0.135 0.000 2.528 65 Q HA 0.641 4.981 4.340 -0.000 0.000 0.289 65 Q C -1.858 174.005 176.000 -0.230 0.000 1.091 65 Q CA -0.846 55.059 55.803 0.170 0.000 0.797 65 Q CB 2.899 31.844 28.738 0.344 0.000 1.466 65 Q HN 0.665 nan 8.270 nan 0.000 0.436 66 Y N -0.797 119.813 120.300 0.516 0.000 2.391 66 Y HA 0.655 5.205 4.550 -0.000 0.000 0.341 66 Y C 0.259 176.555 175.900 0.659 0.000 0.965 66 Y CA -0.888 57.509 58.100 0.496 0.000 1.067 66 Y CB 2.316 41.004 38.460 0.380 0.000 1.199 66 Y HN 0.707 nan 8.280 nan 0.000 0.450 67 G N 2.242 111.529 108.800 0.813 0.000 2.432 67 G HA2 0.652 4.612 3.960 -0.000 0.000 0.331 67 G HA3 0.652 4.612 3.960 -0.000 0.000 0.331 67 G C -2.166 173.126 174.900 0.654 0.000 1.170 67 G CA -0.735 44.880 45.100 0.858 0.000 0.943 67 G HN 0.490 nan 8.290 nan 0.000 0.483 68 L N 1.293 122.719 121.223 0.337 0.000 2.439 68 L HA 0.857 5.197 4.340 -0.000 0.000 0.270 68 L C -0.313 176.469 176.870 -0.147 0.000 0.972 68 L CA -0.546 54.279 54.840 -0.026 0.000 0.836 68 L CB 1.681 43.400 42.059 -0.568 0.000 1.255 68 L HN 0.907 nan 8.230 nan 0.000 0.404 69 A N 4.823 127.562 122.820 -0.135 0.000 2.475 69 A HA 0.812 5.132 4.320 -0.000 0.000 0.301 69 A C -1.306 176.236 177.584 -0.069 0.000 1.059 69 A CA -0.774 51.132 52.037 -0.219 0.000 0.710 69 A CB 1.619 20.330 19.000 -0.482 0.000 1.288 69 A HN 0.703 nan 8.150 nan 0.000 0.408 70 R N 1.669 122.130 120.500 -0.065 0.000 2.265 70 R HA 0.656 4.996 4.340 -0.000 0.000 0.328 70 R C -1.735 174.504 176.300 -0.102 0.000 0.969 70 R CA -0.169 55.901 56.100 -0.050 0.000 0.832 70 R CB 0.967 31.243 30.300 -0.040 0.000 1.139 70 R HN 0.564 nan 8.270 nan 0.000 0.457 71 V N 1.935 121.752 119.914 -0.163 0.000 2.888 71 V HA 0.350 4.469 4.120 -0.000 0.000 0.309 71 V C -0.529 175.453 176.094 -0.187 0.000 1.114 71 V CA -0.992 61.152 62.300 -0.259 0.000 0.940 71 V CB 1.956 33.386 31.823 -0.655 0.000 1.021 71 V HN 0.747 nan 8.190 nan 0.000 0.426 72 S N 4.770 120.384 115.700 -0.142 0.000 2.429 72 S HA 0.597 5.067 4.470 -0.000 0.000 0.302 72 S C -2.200 172.342 174.600 -0.097 0.000 1.115 72 S CA -1.257 56.883 58.200 -0.099 0.000 1.095 72 S CB 1.111 64.275 63.200 -0.061 0.000 0.987 72 S HN 0.706 nan 8.310 nan 0.000 0.474 73 P HA 0.319 nan 4.420 nan 0.000 0.274 73 P C -2.835 174.449 177.300 -0.026 0.000 1.231 73 P CA -1.662 61.404 63.100 -0.057 0.000 0.790 73 P CB -0.517 31.154 31.700 -0.049 0.000 0.951 74 P HA 0.032 nan 4.420 nan 0.000 0.264 74 P C 1.099 178.399 177.300 0.000 0.000 1.183 74 P CA 1.491 64.596 63.100 0.007 0.000 0.763 74 P CB -0.204 31.509 31.700 0.022 0.000 0.807 75 G N 1.552 110.353 108.800 0.000 0.000 2.199 75 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.254 75 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.254 75 G C 0.146 175.041 174.900 -0.009 0.000 0.982 75 G CA 0.316 45.414 45.100 -0.003 0.000 0.632 75 G HN 0.877 nan 8.290 nan 0.000 0.529 76 S N -0.464 115.226 115.700 -0.016 0.000 2.595 76 S HA 0.627 5.097 4.470 -0.000 0.000 0.281 76 S C 0.000 174.584 174.600 -0.027 0.000 1.117 76 S CA 0.286 58.472 58.200 -0.023 0.000 0.873 76 S CB 2.176 65.358 63.200 -0.031 0.000 1.108 76 S HN 0.381 nan 8.310 nan 0.000 0.477 77 D N 0.010 120.393 120.400 -0.028 0.000 2.369 77 D HA 0.121 4.761 4.640 -0.000 0.000 0.211 77 D C 0.263 176.540 176.300 -0.039 0.000 1.077 77 D CA -0.190 53.792 54.000 -0.029 0.000 0.842 77 D CB -0.282 40.505 40.800 -0.022 0.000 0.947 77 D HN 0.322 nan 8.370 nan 0.000 0.509 78 V N 1.867 121.751 119.914 -0.048 0.000 2.572 78 V HA 0.035 4.155 4.120 -0.000 0.000 0.291 78 V C 0.684 176.730 176.094 -0.080 0.000 1.039 78 V CA -0.091 62.170 62.300 -0.064 0.000 1.055 78 V CB 0.842 32.619 31.823 -0.077 0.000 0.969 78 V HN 0.099 nan 8.190 nan 0.000 0.482 79 E N 4.936 125.091 120.200 -0.076 0.000 2.227 79 E HA 0.426 4.776 4.350 -0.000 0.000 0.282 79 E C -0.516 176.020 176.600 -0.106 0.000 1.015 79 E CA -0.618 55.736 56.400 -0.076 0.000 0.823 79 E CB 1.550 31.222 29.700 -0.046 0.000 1.081 79 E HN 0.422 nan 8.360 nan 0.000 0.396 80 K N 1.906 122.243 120.400 -0.106 0.000 2.340 80 K HA 0.535 4.854 4.320 -0.000 0.000 0.244 80 K C -0.182 176.492 176.600 0.123 0.000 0.973 80 K CA -1.000 55.223 56.287 -0.106 0.000 0.828 80 K CB 1.813 34.202 32.500 -0.186 0.000 1.226 80 K HN 0.353 nan 8.250 nan 0.000 0.437 81 I N 2.550 123.405 120.570 0.474 0.000 2.377 81 I HA 0.444 4.614 4.170 -0.000 0.000 0.293 81 I C 0.152 176.446 176.117 0.294 0.000 0.987 81 I CA -0.795 60.678 61.300 0.289 0.000 1.185 81 I CB 1.090 39.214 38.000 0.206 0.000 1.341 81 I HN 0.534 nan 8.210 nan 0.000 0.455 82 I N 7.705 128.410 120.570 0.225 0.000 2.545 82 I HA 0.546 4.716 4.170 -0.000 0.000 0.292 82 I C -0.814 175.490 176.117 0.312 0.000 1.040 82 I CA -0.776 60.695 61.300 0.284 0.000 1.068 82 I CB 2.034 40.208 38.000 0.290 0.000 1.251 82 I HN 0.560 nan 8.210 nan 0.000 0.424 83 I N 5.902 126.660 120.570 0.312 0.000 2.530 83 I HA 0.568 4.738 4.170 -0.000 0.000 0.297 83 I C -1.332 175.051 176.117 0.443 0.000 1.011 83 I CA -0.771 60.751 61.300 0.371 0.000 1.107 83 I CB 1.959 40.121 38.000 0.270 0.000 1.285 83 I HN 0.319 nan 8.210 nan 0.000 0.436 84 I N 4.585 125.446 120.570 0.484 0.000 2.406 84 I HA 0.400 4.569 4.170 -0.000 0.000 0.290 84 I C 0.495 176.633 176.117 0.035 0.000 0.999 84 I CA -0.326 61.134 61.300 0.267 0.000 1.124 84 I CB 1.500 39.581 38.000 0.136 0.000 1.289 84 I HN 0.873 nan 8.210 nan 0.000 0.441 85 G N 6.734 115.278 108.800 -0.426 0.000 2.504 85 G HA2 0.194 4.153 3.960 -0.000 0.000 0.326 85 G HA3 0.194 4.153 3.960 -0.000 0.000 0.326 85 G C -0.917 173.727 174.900 -0.426 0.000 1.073 85 G CA -0.398 44.106 45.100 -0.994 0.000 1.030 85 G HN 0.686 nan 8.290 nan 0.000 0.448 86 W N 4.456 125.360 121.300 -0.659 0.000 2.308 86 W HA 0.467 5.126 4.660 -0.001 0.000 0.311 86 W C -1.175 174.916 176.519 -0.714 0.000 1.088 86 W CA -1.300 55.629 57.345 -0.693 0.000 1.309 86 W CB 1.481 30.531 29.460 -0.684 0.000 1.229 86 W HN 0.374 nan 8.180 nan 0.000 0.427 87 C N 11.338 129.878 119.300 -1.268 0.000 2.647 87 C HA 0.410 4.870 4.460 -0.000 0.000 0.273 87 C C -1.969 172.405 174.990 -1.028 0.000 1.088 87 C CA -1.925 56.385 59.018 -1.180 0.000 1.529 87 C CB -0.035 26.694 27.740 -1.684 0.000 1.810 87 C HN 0.485 nan 8.230 nan 0.000 0.422 88 P HA 0.269 nan 4.420 nan 0.000 0.277 88 P C 0.257 177.312 177.300 -0.408 0.000 1.240 88 P CA 0.303 62.951 63.100 -0.754 0.000 0.798 88 P CB 1.175 32.502 31.700 -0.622 0.000 0.979 89 D N 0.786 120.997 120.400 -0.315 0.000 2.149 89 D HA -0.105 4.535 4.640 -0.000 0.000 0.198 89 D C 1.627 177.843 176.300 -0.139 0.000 0.990 89 D CA 1.599 55.479 54.000 -0.200 0.000 0.839 89 D CB -0.479 40.226 40.800 -0.159 0.000 0.948 89 D HN 0.312 nan 8.370 nan 0.000 0.460 90 S N 0.091 115.719 115.700 -0.121 0.000 2.607 90 S HA 0.155 4.625 4.470 -0.000 0.000 0.224 90 S C 0.924 175.490 174.600 -0.058 0.000 0.969 90 S CA -0.019 58.140 58.200 -0.070 0.000 0.927 90 S CB 0.045 63.221 63.200 -0.041 0.000 0.772 90 S HN 0.324 nan 8.310 nan 0.000 0.533 91 A N 2.600 125.368 122.820 -0.087 0.000 2.366 91 A HA 0.486 4.806 4.320 -0.000 0.000 0.249 91 A C -2.461 175.098 177.584 -0.041 0.000 1.084 91 A CA -1.442 50.560 52.037 -0.057 0.000 0.794 91 A CB -0.285 18.661 19.000 -0.090 0.000 1.034 91 A HN 0.095 nan 8.150 nan 0.000 0.491 92 P HA 0.005 nan 4.420 nan 0.000 0.266 92 P C 1.019 178.317 177.300 -0.003 0.000 1.195 92 P CA -0.291 62.807 63.100 -0.002 0.000 0.768 92 P CB 0.388 32.097 31.700 0.015 0.000 0.838 93 L N 4.680 125.900 121.223 -0.004 0.000 2.043 93 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 93 L C 1.798 178.678 176.870 0.016 0.000 1.075 93 L CA 2.074 56.913 54.840 -0.002 0.000 0.752 93 L CB -0.878 41.180 42.059 -0.002 0.000 0.891 93 L HN 0.278 nan 8.230 nan 0.000 0.432 94 K N -1.081 119.335 120.400 0.026 0.000 2.057 94 K HA -0.134 4.186 4.320 -0.000 0.000 0.206 94 K C 1.992 178.631 176.600 0.065 0.000 1.050 94 K CA 1.837 58.148 56.287 0.041 0.000 0.935 94 K CB -0.488 32.036 32.500 0.040 0.000 0.715 94 K HN 0.675 nan 8.250 nan 0.000 0.439 95 T N -0.725 113.872 114.554 0.071 0.000 2.821 95 T HA -0.103 4.247 4.350 -0.000 0.000 0.267 95 T C 1.974 176.747 174.700 0.121 0.000 1.046 95 T CA 0.728 62.896 62.100 0.113 0.000 1.139 95 T CB -0.131 68.806 68.868 0.115 0.000 0.871 95 T HN 0.130 nan 8.240 nan 0.000 0.454 96 R N 1.091 121.626 120.500 0.057 0.000 2.081 96 R HA 0.130 4.469 4.340 -0.000 0.000 0.235 96 R C 2.977 179.343 176.300 0.110 0.000 1.131 96 R CA 1.276 57.399 56.100 0.039 0.000 0.960 96 R CB -0.709 29.567 30.300 -0.040 0.000 0.856 96 R HN 0.554 nan 8.270 nan 0.000 0.436 97 A N 0.376 123.246 122.820 0.082 0.000 1.972 97 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 97 A C 1.850 179.497 177.584 0.105 0.000 1.169 97 A CA 1.674 53.760 52.037 0.081 0.000 0.635 97 A CB -0.066 18.966 19.000 0.053 0.000 0.810 97 A HN 0.257 nan 8.150 nan 0.000 0.446 98 S N -1.366 114.411 115.700 0.128 0.000 2.540 98 S HA 0.145 4.615 4.470 -0.000 0.000 0.218 98 S C 1.135 175.836 174.600 0.169 0.000 0.977 98 S CA 0.029 58.301 58.200 0.120 0.000 0.918 98 S CB -0.351 62.912 63.200 0.105 0.000 0.806 98 S HN 0.585 nan 8.310 nan 0.000 0.496 99 F N 3.811 123.813 119.950 0.086 0.000 2.043 99 F HA -0.204 4.323 4.527 -0.000 0.000 0.297 99 F C 2.337 178.248 175.800 0.185 0.000 1.121 99 F CA 1.395 59.471 58.000 0.126 0.000 1.199 99 F CB -0.953 38.072 39.000 0.043 0.000 0.968 99 F HN 0.235 nan 8.300 nan 0.000 0.478 100 A N 0.662 123.371 122.820 -0.184 0.000 1.892 100 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 100 A C 2.475 179.951 177.584 -0.181 0.000 1.188 100 A CA 2.567 54.441 52.037 -0.270 0.000 0.631 100 A CB -1.730 17.246 19.000 -0.040 0.000 0.822 100 A HN 0.647 nan 8.150 nan 0.000 0.447 101 A N 0.023 122.797 122.820 -0.077 0.000 1.877 101 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 101 A C 1.943 179.490 177.584 -0.062 0.000 1.186 101 A CA 1.780 53.784 52.037 -0.055 0.000 0.620 101 A CB -0.636 18.354 19.000 -0.017 0.000 0.822 101 A HN 0.569 nan 8.150 nan 0.000 0.443 102 N N -0.849 117.834 118.700 -0.027 0.000 2.188 102 N HA -0.114 4.625 4.740 -0.000 0.000 0.184 102 N C 1.443 176.898 175.510 -0.093 0.000 1.018 102 N CA 1.260 54.291 53.050 -0.032 0.000 0.858 102 N CB -0.589 37.941 38.487 0.072 0.000 0.989 102 N HN 0.459 nan 8.380 nan 0.000 0.426 103 F N 2.153 121.932 119.950 -0.286 0.000 2.134 103 F HA -0.020 4.507 4.527 -0.000 0.000 0.299 103 F C 2.228 177.861 175.800 -0.279 0.000 1.097 103 F CA 0.844 58.676 58.000 -0.280 0.000 1.264 103 F CB -0.874 37.801 39.000 -0.541 0.000 1.001 103 F HN 0.016 nan 8.300 nan 0.000 0.479 104 A N 0.330 123.008 122.820 -0.236 0.000 1.902 104 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 104 A C 2.506 179.966 177.584 -0.205 0.000 1.181 104 A CA 2.086 53.956 52.037 -0.277 0.000 0.623 104 A CB -1.519 17.373 19.000 -0.180 0.000 0.818 104 A HN 0.455 nan 8.150 nan 0.000 0.443 105 A N -0.596 122.137 122.820 -0.145 0.000 1.908 105 A HA -0.029 4.290 4.320 -0.000 0.000 0.218 105 A C 2.247 179.708 177.584 -0.205 0.000 1.181 105 A CA 1.882 53.867 52.037 -0.088 0.000 0.627 105 A CB -0.985 18.026 19.000 0.017 0.000 0.818 105 A HN 0.407 nan 8.150 nan 0.000 0.445 106 V N -0.237 119.464 119.914 -0.356 0.000 2.295 106 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 106 V C 3.043 178.862 176.094 -0.458 0.000 1.049 106 V CA 1.984 63.890 62.300 -0.656 0.000 1.024 106 V CB -1.172 30.156 31.823 -0.824 0.000 0.648 106 V HN 0.620 nan 8.190 nan 0.000 0.447 107 A N 0.262 122.897 122.820 -0.307 0.000 1.969 107 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 107 A C 2.009 179.594 177.584 0.001 0.000 1.169 107 A CA 1.863 53.779 52.037 -0.201 0.000 0.635 107 A CB -0.477 18.239 19.000 -0.475 0.000 0.810 107 A HN 0.614 nan 8.150 nan 0.000 0.445 108 N N 0.015 118.658 118.700 -0.097 0.000 2.368 108 N HA -0.027 4.712 4.740 -0.000 0.000 0.176 108 N C 0.780 176.243 175.510 -0.079 0.000 1.021 108 N CA 1.064 54.084 53.050 -0.050 0.000 0.888 108 N CB -0.180 38.272 38.487 -0.058 0.000 0.995 108 N HN 0.543 nan 8.380 nan 0.000 0.437 109 N N -0.366 118.237 118.700 -0.162 0.000 2.257 109 N HA 0.081 4.820 4.740 -0.000 0.000 0.200 109 N C 1.235 176.538 175.510 -0.346 0.000 1.163 109 N CA -0.025 52.923 53.050 -0.170 0.000 0.891 109 N CB 0.884 39.342 38.487 -0.049 0.000 1.067 109 N HN 0.099 nan 8.380 nan 0.000 0.497 110 L N -0.443 120.422 121.223 -0.596 0.000 2.546 110 L HA 0.409 4.749 4.340 -0.000 0.000 0.182 110 L C 0.185 176.668 176.870 -0.645 0.000 1.167 110 L CA 0.873 55.226 54.840 -0.812 0.000 0.845 110 L CB -0.241 40.963 42.059 -1.424 0.000 1.134 110 L HN -0.111 nan 8.230 nan 0.000 0.500 111 F N 2.082 121.734 119.950 -0.496 0.000 2.752 111 F HA 0.221 4.748 4.527 -0.001 0.000 0.332 111 F C 0.355 176.187 175.800 0.053 0.000 1.188 111 F CA -0.767 57.039 58.000 -0.323 0.000 1.296 111 F CB -0.328 38.648 39.000 -0.038 0.000 1.526 111 F HN -0.014 nan 8.300 nan 0.000 0.576 112 K N 0.296 120.796 120.400 0.167 0.000 2.382 112 K HA 0.332 4.651 4.320 -0.000 0.000 0.275 112 K C 1.030 177.776 176.600 0.244 0.000 1.009 112 K CA 0.559 56.970 56.287 0.207 0.000 0.970 112 K CB 0.876 33.437 32.500 0.101 0.000 0.934 112 K HN 0.581 nan 8.250 nan 0.000 0.479 113 G N 1.628 110.428 108.800 0.001 0.000 2.148 113 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.203 113 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.203 113 G C -0.313 174.428 174.900 -0.265 0.000 0.993 113 G CA 0.102 45.126 45.100 -0.127 0.000 0.661 113 G HN 0.670 nan 8.290 nan 0.000 0.518 114 Y N -0.738 119.494 120.300 -0.113 0.000 2.326 114 Y HA 0.712 5.262 4.550 -0.000 0.000 0.333 114 Y C 1.088 176.846 175.900 -0.237 0.000 1.240 114 Y CA -0.174 57.858 58.100 -0.114 0.000 1.365 114 Y CB 0.602 39.102 38.460 0.066 0.000 1.289 114 Y HN 0.120 nan 8.280 nan 0.000 0.548 115 H N 0.943 120.128 119.070 0.192 0.000 2.557 115 H HA 0.384 4.940 4.556 -0.001 0.000 0.281 115 H C -0.578 174.879 175.328 0.215 0.000 0.990 115 H CA 0.459 56.568 56.048 0.101 0.000 1.278 115 H CB 0.642 30.440 29.762 0.059 0.000 1.451 115 H HN 0.432 nan 8.280 nan 0.000 0.516 116 V N 1.152 121.319 119.914 0.421 0.000 2.656 116 V HA 0.275 4.394 4.120 -0.000 0.000 0.307 116 V C -0.632 175.658 176.094 0.328 0.000 1.051 116 V CA -0.978 61.522 62.300 0.333 0.000 0.893 116 V CB 2.399 34.370 31.823 0.247 0.000 0.999 116 V HN 0.233 nan 8.190 nan 0.000 0.426 117 Q N 2.566 122.515 119.800 0.249 0.000 2.340 117 Q HA 0.786 5.126 4.340 -0.000 0.000 0.268 117 Q C -1.982 174.159 176.000 0.235 0.000 1.031 117 Q CA -0.441 55.457 55.803 0.159 0.000 0.804 117 Q CB 2.378 31.108 28.738 -0.013 0.000 1.286 117 Q HN 0.609 nan 8.270 nan 0.000 0.448 118 V N 2.570 122.678 119.914 0.324 0.000 2.709 118 V HA 0.429 4.549 4.120 -0.000 0.000 0.308 118 V C -0.629 175.645 176.094 0.300 0.000 1.062 118 V CA -0.657 61.801 62.300 0.264 0.000 0.901 118 V CB 2.316 34.254 31.823 0.191 0.000 1.003 118 V HN 0.832 nan 8.190 nan 0.000 0.425 119 T N 4.249 118.951 114.554 0.246 0.000 2.756 119 T HA 0.714 5.064 4.350 -0.000 0.000 0.290 119 T C -0.100 174.604 174.700 0.006 0.000 0.985 119 T CA -0.192 62.034 62.100 0.211 0.000 0.955 119 T CB 1.214 70.270 68.868 0.313 0.000 0.930 119 T HN 0.941 nan 8.240 nan 0.000 0.451 120 A N 3.224 125.954 122.820 -0.149 0.000 2.343 120 A HA 0.651 4.971 4.320 -0.000 0.000 0.316 120 A C 1.073 178.340 177.584 -0.529 0.000 1.104 120 A CA -0.748 51.151 52.037 -0.230 0.000 0.768 120 A CB 1.264 20.194 19.000 -0.117 0.000 1.213 120 A HN 0.709 nan 8.150 nan 0.000 0.456 121 R N 0.940 121.138 120.500 -0.504 0.000 2.167 121 R HA 0.087 4.426 4.340 -0.000 0.000 0.201 121 R C -0.588 175.224 176.300 -0.813 0.000 1.024 121 R CA 1.807 57.502 56.100 -0.675 0.000 1.053 121 R CB 0.231 30.287 30.300 -0.407 0.000 0.987 121 R HN 0.927 nan 8.270 nan 0.000 0.493 122 D N -2.404 117.720 120.400 -0.460 0.000 2.752 122 D HA 0.077 4.717 4.640 -0.000 0.000 0.313 122 D C 0.123 176.472 176.300 0.083 0.000 1.225 122 D CA -0.660 53.214 54.000 -0.209 0.000 0.976 122 D CB 0.314 41.033 40.800 -0.135 0.000 1.443 122 D HN -0.143 nan 8.370 nan 0.000 0.515 123 E N -0.798 119.493 120.200 0.152 0.000 2.396 123 E HA -0.133 4.217 4.350 -0.000 0.000 0.200 123 E C 0.210 176.809 176.600 -0.002 0.000 1.023 123 E CA 0.900 57.341 56.400 0.068 0.000 0.857 123 E CB -0.122 29.588 29.700 0.017 0.000 0.775 123 E HN 0.369 nan 8.360 nan 0.000 0.525 124 D N 0.663 121.055 120.400 -0.013 0.000 2.349 124 D HA -0.049 4.591 4.640 -0.000 0.000 0.224 124 D C 0.712 176.997 176.300 -0.026 0.000 1.029 124 D CA 0.551 54.536 54.000 -0.025 0.000 0.879 124 D CB 0.104 40.886 40.800 -0.029 0.000 0.906 124 D HN 0.156 nan 8.370 nan 0.000 0.528 125 D N -0.162 120.220 120.400 -0.030 0.000 2.369 125 D HA 0.093 4.733 4.640 -0.000 0.000 0.211 125 D C 1.151 177.437 176.300 -0.024 0.000 1.077 125 D CA 0.042 54.025 54.000 -0.030 0.000 0.842 125 D CB 1.110 41.874 40.800 -0.060 0.000 0.947 125 D HN 0.233 nan 8.370 nan 0.000 0.509 126 L N 1.164 122.362 121.223 -0.042 0.000 3.062 126 L HA 0.219 4.559 4.340 -0.000 0.000 0.255 126 L C 0.102 176.921 176.870 -0.085 0.000 1.274 126 L CA -0.477 54.311 54.840 -0.086 0.000 1.047 126 L CB 0.262 42.219 42.059 -0.170 0.000 1.402 126 L HN -0.262 nan 8.230 nan 0.000 0.550 127 D N 0.998 121.377 120.400 -0.034 0.000 2.434 127 D HA -0.104 4.536 4.640 -0.000 0.000 0.252 127 D C 1.348 177.650 176.300 0.004 0.000 1.185 127 D CA 0.386 54.374 54.000 -0.021 0.000 0.886 127 D CB 0.989 41.792 40.800 0.006 0.000 1.148 127 D HN 0.257 nan 8.370 nan 0.000 0.483 128 E N 3.020 123.209 120.200 -0.018 0.000 2.058 128 E HA -0.285 4.065 4.350 -0.000 0.000 0.194 128 E C 1.098 177.779 176.600 0.136 0.000 0.997 128 E CA 1.084 57.511 56.400 0.045 0.000 0.801 128 E CB 0.143 29.855 29.700 0.020 0.000 0.746 128 E HN 0.522 nan 8.360 nan 0.000 0.450 129 N N 0.480 119.235 118.700 0.092 0.000 2.188 129 N HA -0.137 4.603 4.740 -0.000 0.000 0.184 129 N C 1.601 177.166 175.510 0.090 0.000 1.018 129 N CA 0.949 54.055 53.050 0.093 0.000 0.858 129 N CB -0.138 38.388 38.487 0.065 0.000 0.989 129 N HN 0.242 nan 8.380 nan 0.000 0.426 130 E N 1.080 121.326 120.200 0.078 0.000 2.072 130 E HA -0.013 4.337 4.350 -0.000 0.000 0.190 130 E C 2.284 178.947 176.600 0.104 0.000 0.982 130 E CA 0.321 56.766 56.400 0.075 0.000 0.803 130 E CB -0.284 29.449 29.700 0.055 0.000 0.755 130 E HN 0.378 nan 8.360 nan 0.000 0.453 131 L N 0.428 121.737 121.223 0.143 0.000 2.093 131 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 131 L C 2.567 179.558 176.870 0.202 0.000 1.085 131 L CA 0.679 55.642 54.840 0.205 0.000 0.755 131 L CB -0.414 41.831 42.059 0.309 0.000 0.904 131 L HN 0.098 nan 8.230 nan 0.000 0.435 132 L N -1.069 120.278 121.223 0.207 0.000 2.131 132 L HA -0.220 4.119 4.340 -0.000 0.000 0.210 132 L C 2.548 179.464 176.870 0.077 0.000 1.092 132 L CA 0.810 55.727 54.840 0.128 0.000 0.759 132 L CB -0.277 41.866 42.059 0.140 0.000 0.903 132 L HN 0.324 nan 8.230 nan 0.000 0.435 133 M N -0.132 119.518 119.600 0.083 0.000 2.254 133 M HA -0.145 4.335 4.480 -0.000 0.000 0.265 133 M C 2.029 178.364 176.300 0.058 0.000 1.066 133 M CA 1.749 57.085 55.300 0.060 0.000 1.123 133 M CB -0.192 32.442 32.600 0.057 0.000 1.388 133 M HN -0.027 nan 8.290 nan 0.000 0.425 134 K N -0.521 119.925 120.400 0.076 0.000 2.116 134 K HA 0.064 4.383 4.320 -0.000 0.000 0.203 134 K C 1.728 178.370 176.600 0.069 0.000 1.052 134 K CA 1.176 57.511 56.287 0.079 0.000 0.952 134 K CB -0.178 32.384 32.500 0.105 0.000 0.729 134 K HN 0.347 nan 8.250 nan 0.000 0.446 135 I N 1.239 121.846 120.570 0.061 0.000 2.916 135 I HA -0.144 4.026 4.170 -0.000 0.000 0.267 135 I C 0.704 176.820 176.117 -0.002 0.000 1.263 135 I CA 0.450 61.764 61.300 0.024 0.000 1.471 135 I CB -0.089 37.895 38.000 -0.026 0.000 1.089 135 I HN -0.013 nan 8.210 nan 0.000 0.468 136 S N 0.000 115.707 115.700 0.012 0.000 2.498 136 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 136 S CA 0.000 58.201 58.200 0.002 0.000 1.107 136 S CB 0.000 63.205 63.200 0.008 0.000 0.593 136 S HN 0.000 nan 8.310 nan 0.000 0.517