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 2z79_1_A DATA FIRST_RESID 2 DATA SEQUENCE STDYWQNWTD GGGIVNAVNG SGGNYSVNWS NTGNFVVGKG WTTGSPFRTI DATA SEQUENCE NYNAGVWAPN GNGYLTLYGW TRSPLIEYYV VDSWGTYRPT GTYKGTVKSD DATA SEQUENCE GGTYDIYTTT RYNAPSIDGD RTTFTQYWSV RQSKRPTGSN ATITFSNHVN DATA SEQUENCE AWKSHGMNLG SNWAYQVMAT AGYQSSGSSN VTVW 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.687 174.600 0.145 0.000 1.055 2 S CA 0.000 58.337 58.200 0.228 0.000 1.107 2 S CB 0.000 63.368 63.200 0.281 0.000 0.593 3 T N 0.546 115.037 114.554 -0.104 0.000 2.926 3 T HA 0.469 4.796 4.350 -0.038 0.000 0.307 3 T C 0.232 174.815 174.700 -0.195 0.000 1.059 3 T CA 0.275 62.071 62.100 -0.507 0.000 1.122 3 T CB 0.816 69.371 68.868 -0.521 0.000 0.972 3 T HN 0.299 nan 8.240 nan 0.000 0.545 4 D N -0.324 119.982 120.400 -0.156 0.000 2.602 4 D HA 0.095 4.712 4.640 -0.038 0.000 0.265 4 D C -0.737 175.629 176.300 0.111 0.000 1.454 4 D CA -0.435 53.577 54.000 0.019 0.000 0.795 4 D CB -0.565 40.290 40.800 0.092 0.000 1.140 4 D HN 0.602 nan 8.370 nan 0.000 0.486 5 Y N 0.755 121.020 120.300 -0.059 0.000 2.391 5 Y HA 0.464 4.991 4.550 -0.038 0.000 0.341 5 Y C -1.617 174.306 175.900 0.039 0.000 0.965 5 Y CA -1.301 56.799 58.100 -0.001 0.000 1.067 5 Y CB 1.801 40.266 38.460 0.009 0.000 1.199 5 Y HN 0.115 nan 8.280 nan 0.000 0.450 6 W N 8.735 129.610 121.300 -0.708 0.000 2.361 6 W HA 0.417 5.055 4.660 -0.037 0.000 0.314 6 W C -1.518 174.591 176.519 -0.682 0.000 1.041 6 W CA -0.845 56.182 57.345 -0.531 0.000 1.241 6 W CB 1.649 30.883 29.460 -0.377 0.000 1.279 6 W HN 0.622 nan 8.180 nan 0.000 0.436 7 Q N 5.225 124.508 119.800 -0.861 0.000 2.314 7 Q HA 0.235 4.552 4.340 -0.038 0.000 0.259 7 Q C -1.478 173.858 176.000 -1.107 0.000 0.951 7 Q CA 0.055 55.387 55.803 -0.785 0.000 0.909 7 Q CB 1.090 29.551 28.738 -0.462 0.000 1.236 7 Q HN 0.466 nan 8.270 nan 0.000 0.444 8 N N 4.577 122.809 118.700 -0.780 0.000 2.732 8 N HA 0.213 4.930 4.740 -0.038 0.000 0.247 8 N C -2.515 172.886 175.510 -0.182 0.000 1.305 8 N CA -0.368 52.320 53.050 -0.603 0.000 0.762 8 N CB 0.268 38.314 38.487 -0.735 0.000 1.361 8 N HN 0.650 nan 8.380 nan 0.000 0.545 9 W N 3.063 124.226 121.300 -0.229 0.000 2.702 9 W HA 0.672 5.308 4.660 -0.039 0.000 0.331 9 W C -0.880 175.619 176.519 -0.033 0.000 1.049 9 W CA -0.420 56.864 57.345 -0.102 0.000 1.230 9 W CB 1.739 31.170 29.460 -0.049 0.000 1.408 9 W HN 0.232 nan 8.180 nan 0.000 0.492 10 T N 3.557 117.511 114.554 -1.000 0.000 2.916 10 T HA 0.162 4.489 4.350 -0.038 0.000 0.305 10 T C 0.306 174.125 174.700 -1.468 0.000 1.119 10 T CA -0.314 61.156 62.100 -1.051 0.000 1.008 10 T CB 1.169 69.758 68.868 -0.466 0.000 1.129 10 T HN 0.536 nan 8.240 nan 0.000 0.480 11 D N 1.454 121.161 120.400 -1.155 0.000 2.363 11 D HA 0.229 4.846 4.640 -0.038 0.000 0.226 11 D C 1.553 177.681 176.300 -0.286 0.000 1.020 11 D CA 0.996 54.654 54.000 -0.570 0.000 0.892 11 D CB -0.353 40.342 40.800 -0.176 0.000 0.900 11 D HN 1.103 nan 8.370 nan 0.000 0.531 12 G N -0.963 107.658 108.800 -0.298 0.000 2.213 12 G HA2 -0.167 3.770 3.960 -0.038 0.000 0.236 12 G HA3 -0.167 3.770 3.960 -0.038 0.000 0.236 12 G C 0.668 175.503 174.900 -0.108 0.000 0.991 12 G CA -0.079 44.917 45.100 -0.173 0.000 0.629 12 G HN 0.792 nan 8.290 nan 0.000 0.517 13 G N 0.391 109.139 108.800 -0.087 0.000 2.365 13 G HA2 0.619 4.557 3.960 -0.038 0.000 0.249 13 G HA3 0.619 4.557 3.960 -0.038 0.000 0.249 13 G C 1.334 176.218 174.900 -0.028 0.000 1.288 13 G CA 1.521 46.602 45.100 -0.032 0.000 0.887 13 G HN 1.875 nan 8.290 nan 0.000 0.524 14 G N 1.220 110.013 108.800 -0.013 0.000 2.578 14 G HA2 -0.244 3.693 3.960 -0.038 0.000 0.275 14 G HA3 -0.244 3.693 3.960 -0.038 0.000 0.275 14 G C 0.010 174.887 174.900 -0.038 0.000 1.271 14 G CA 0.321 45.417 45.100 -0.007 0.000 0.941 14 G HN 1.074 nan 8.290 nan 0.000 0.564 15 I N 0.069 120.619 120.570 -0.034 0.000 2.406 15 I HA 0.489 4.636 4.170 -0.038 0.000 0.290 15 I C -0.196 175.862 176.117 -0.098 0.000 0.999 15 I CA -0.802 60.464 61.300 -0.057 0.000 1.124 15 I CB 2.070 40.051 38.000 -0.031 0.000 1.289 15 I HN 0.314 nan 8.210 nan 0.000 0.441 16 V N 5.361 125.172 119.914 -0.173 0.000 2.327 16 V HA 0.248 4.345 4.120 -0.038 0.000 0.272 16 V C -0.124 175.886 176.094 -0.140 0.000 1.019 16 V CA -0.626 61.495 62.300 -0.300 0.000 0.814 16 V CB 1.143 32.617 31.823 -0.582 0.000 1.040 16 V HN 0.643 nan 8.190 nan 0.000 0.440 17 N N 4.071 122.749 118.700 -0.036 0.000 2.602 17 N HA 0.444 5.161 4.740 -0.038 0.000 0.238 17 N C -0.136 175.431 175.510 0.097 0.000 1.084 17 N CA -0.021 53.045 53.050 0.027 0.000 0.952 17 N CB 1.425 39.933 38.487 0.036 0.000 1.244 17 N HN 0.736 nan 8.380 nan 0.000 0.512 18 A N 3.045 125.942 122.820 0.129 0.000 2.276 18 A HA 0.576 4.873 4.320 -0.038 0.000 0.316 18 A C -0.489 177.283 177.584 0.314 0.000 1.229 18 A CA -0.592 51.616 52.037 0.286 0.000 0.851 18 A CB 0.875 20.058 19.000 0.304 0.000 1.165 18 A HN 0.346 nan 8.150 nan 0.000 0.513 19 V N 3.696 123.784 119.914 0.290 0.000 2.384 19 V HA 0.225 4.322 4.120 -0.038 0.000 0.287 19 V C 0.016 176.039 176.094 -0.119 0.000 1.020 19 V CA -0.904 61.443 62.300 0.078 0.000 0.850 19 V CB 1.481 33.340 31.823 0.060 0.000 0.987 19 V HN 0.899 nan 8.190 nan 0.000 0.436 20 N N 4.270 122.627 118.700 -0.572 0.000 2.448 20 N HA 0.255 4.973 4.740 -0.038 0.000 0.250 20 N C 0.342 175.601 175.510 -0.417 0.000 1.136 20 N CA 0.284 52.739 53.050 -0.991 0.000 0.953 20 N CB 1.314 38.879 38.487 -1.537 0.000 1.251 20 N HN 0.795 nan 8.380 nan 0.000 0.502 21 G N 1.431 110.108 108.800 -0.205 0.000 2.510 21 G HA2 0.210 4.147 3.960 -0.038 0.000 0.280 21 G HA3 0.210 4.147 3.960 -0.038 0.000 0.280 21 G C -0.515 174.331 174.900 -0.090 0.000 1.386 21 G CA -0.489 44.552 45.100 -0.098 0.000 1.047 21 G HN 0.509 nan 8.290 nan 0.000 0.527 22 S N -0.300 115.371 115.700 -0.048 0.000 2.549 22 S HA 0.443 4.890 4.470 -0.038 0.000 0.283 22 S C 1.235 175.824 174.600 -0.017 0.000 1.320 22 S CA 0.401 58.578 58.200 -0.039 0.000 1.058 22 S CB 0.563 63.746 63.200 -0.028 0.000 0.882 22 S HN 1.718 nan 8.310 nan 0.000 0.498 23 G N 3.306 112.094 108.800 -0.020 0.000 2.622 23 G HA2 -0.297 3.640 3.960 -0.038 0.000 0.307 23 G HA3 -0.297 3.640 3.960 -0.038 0.000 0.307 23 G C 0.876 175.794 174.900 0.030 0.000 1.226 23 G CA 0.134 45.236 45.100 0.004 0.000 0.997 23 G HN 1.294 nan 8.290 nan 0.000 0.551 24 G N 0.892 109.741 108.800 0.081 0.000 3.088 24 G HA2 0.276 4.213 3.960 -0.038 0.000 0.212 24 G HA3 0.276 4.213 3.960 -0.038 0.000 0.212 24 G C 0.571 175.599 174.900 0.214 0.000 1.173 24 G CA 0.872 46.060 45.100 0.147 0.000 0.779 24 G HN 0.785 nan 8.290 nan 0.000 0.540 25 N N 0.082 118.873 118.700 0.152 0.000 2.479 25 N HA 0.418 5.135 4.740 -0.038 0.000 0.285 25 N C -1.077 174.560 175.510 0.213 0.000 1.075 25 N CA -0.430 52.709 53.050 0.148 0.000 0.967 25 N CB 1.177 39.706 38.487 0.071 0.000 1.137 25 N HN 0.240 nan 8.380 nan 0.000 0.472 26 Y N -0.373 120.002 120.300 0.125 0.000 2.655 26 Y HA 0.581 5.108 4.550 -0.039 0.000 0.336 26 Y C -1.182 174.829 175.900 0.186 0.000 1.154 26 Y CA -1.091 57.096 58.100 0.145 0.000 1.055 26 Y CB 0.808 39.467 38.460 0.331 0.000 1.295 26 Y HN 0.424 nan 8.280 nan 0.000 0.465 27 S N 0.632 116.519 115.700 0.311 0.000 2.595 27 S HA 0.896 5.344 4.470 -0.038 0.000 0.281 27 S C -1.851 172.992 174.600 0.404 0.000 1.117 27 S CA -0.718 57.623 58.200 0.234 0.000 0.873 27 S CB 1.755 65.044 63.200 0.148 0.000 1.108 27 S HN 0.981 nan 8.310 nan 0.000 0.477 28 V N 2.007 122.159 119.914 0.396 0.000 2.686 28 V HA 0.564 4.661 4.120 -0.038 0.000 0.306 28 V C -1.006 175.360 176.094 0.453 0.000 1.065 28 V CA -0.776 61.782 62.300 0.429 0.000 0.894 28 V CB 1.811 33.923 31.823 0.482 0.000 1.004 28 V HN 0.974 nan 8.190 nan 0.000 0.424 29 N N 3.896 122.782 118.700 0.310 0.000 2.442 29 N HA 0.535 5.252 4.740 -0.038 0.000 0.274 29 N C -1.360 174.270 175.510 0.201 0.000 1.002 29 N CA -0.366 52.799 53.050 0.192 0.000 0.910 29 N CB 2.637 41.163 38.487 0.065 0.000 1.244 29 N HN 0.862 nan 8.380 nan 0.000 0.492 30 W N 1.501 122.757 121.300 -0.074 0.000 2.950 30 W HA 0.708 5.344 4.660 -0.040 0.000 0.340 30 W C -0.897 175.577 176.519 -0.074 0.000 1.139 30 W CA -1.050 56.199 57.345 -0.160 0.000 1.188 30 W CB 0.868 30.120 29.460 -0.347 0.000 1.426 30 W HN 0.367 nan 8.180 nan 0.000 0.531 31 S N 1.851 117.593 115.700 0.070 0.000 2.566 31 S HA 0.320 4.767 4.470 -0.038 0.000 0.273 31 S C -0.568 174.073 174.600 0.068 0.000 1.157 31 S CA -0.980 57.219 58.200 -0.001 0.000 0.938 31 S CB 1.101 64.272 63.200 -0.048 0.000 1.087 31 S HN 0.852 nan 8.310 nan 0.000 0.474 32 N N 1.093 119.842 118.700 0.081 0.000 2.725 32 N HA -0.156 4.561 4.740 -0.038 0.000 0.251 32 N C 0.332 175.906 175.510 0.106 0.000 1.031 32 N CA 1.585 54.684 53.050 0.083 0.000 0.720 32 N CB -1.825 36.685 38.487 0.038 0.000 0.930 32 N HN 1.121 nan 8.380 nan 0.000 0.543 33 T N -3.802 110.864 114.554 0.187 0.000 2.754 33 T HA 0.575 4.902 4.350 -0.038 0.000 0.286 33 T C 1.390 176.176 174.700 0.142 0.000 0.997 33 T CA -0.062 62.142 62.100 0.173 0.000 0.982 33 T CB 1.839 70.896 68.868 0.314 0.000 1.027 33 T HN 0.205 nan 8.240 nan 0.000 0.529 34 G N 0.743 109.606 108.800 0.106 0.000 3.229 34 G HA2 0.343 4.280 3.960 -0.038 0.000 0.165 34 G HA3 0.343 4.280 3.960 -0.038 0.000 0.165 34 G C -0.194 174.788 174.900 0.136 0.000 1.753 34 G CA -0.654 44.509 45.100 0.105 0.000 1.054 34 G HN 0.744 nan 8.290 nan 0.000 0.544 35 N N -0.059 118.713 118.700 0.120 0.000 2.443 35 N HA 0.631 5.348 4.740 -0.038 0.000 0.295 35 N C -0.958 174.594 175.510 0.070 0.000 1.076 35 N CA -0.347 52.758 53.050 0.091 0.000 0.919 35 N CB 1.674 40.366 38.487 0.342 0.000 1.176 35 N HN 0.463 nan 8.380 nan 0.000 0.487 36 F N -1.434 118.402 119.950 -0.191 0.000 2.713 36 F HA 0.740 5.246 4.527 -0.035 0.000 0.311 36 F C -1.505 174.198 175.800 -0.161 0.000 1.141 36 F CA -1.107 56.800 58.000 -0.156 0.000 0.939 36 F CB 1.112 39.920 39.000 -0.320 0.000 1.325 36 F HN 0.154 nan 8.300 nan 0.000 0.453 37 V N 2.753 122.724 119.914 0.095 0.000 2.711 37 V HA 0.792 4.889 4.120 -0.038 0.000 0.304 37 V C -1.978 174.050 176.094 -0.110 0.000 1.097 37 V CA -0.490 61.690 62.300 -0.200 0.000 0.906 37 V CB 1.946 33.477 31.823 -0.488 0.000 1.015 37 V HN 0.922 nan 8.190 nan 0.000 0.427 38 V N 5.772 125.585 119.914 -0.168 0.000 2.709 38 V HA 1.060 5.157 4.120 -0.038 0.000 0.308 38 V C 0.427 176.229 176.094 -0.486 0.000 1.062 38 V CA 0.365 62.448 62.300 -0.361 0.000 0.901 38 V CB 1.578 33.274 31.823 -0.212 0.000 1.003 38 V HN 1.290 nan 8.190 nan 0.000 0.425 39 G N 3.218 111.551 108.800 -0.778 0.000 2.451 39 G HA2 0.557 4.494 3.960 -0.038 0.000 0.292 39 G HA3 0.557 4.494 3.960 -0.038 0.000 0.292 39 G C -1.975 172.576 174.900 -0.583 0.000 1.427 39 G CA -0.766 43.850 45.100 -0.805 0.000 0.792 39 G HN 0.510 nan 8.290 nan 0.000 0.498 40 K N -0.626 119.593 120.400 -0.302 0.000 2.318 40 K HA 0.792 5.089 4.320 -0.038 0.000 0.249 40 K C 0.140 176.695 176.600 -0.075 0.000 0.942 40 K CA -0.145 56.125 56.287 -0.029 0.000 0.808 40 K CB 2.358 34.943 32.500 0.143 0.000 1.189 40 K HN 1.094 nan 8.250 nan 0.000 0.428 41 G N 1.125 109.812 108.800 -0.189 0.000 2.586 41 G HA2 0.187 4.124 3.960 -0.038 0.000 0.105 41 G HA3 0.187 4.124 3.960 -0.038 0.000 0.105 41 G C -1.790 172.793 174.900 -0.529 0.000 1.129 41 G CA -0.672 44.121 45.100 -0.510 0.000 1.127 41 G HN 0.460 nan 8.290 nan 0.000 0.532 42 W N 0.726 122.129 121.300 0.173 0.000 2.736 42 W HA 0.474 5.111 4.660 -0.039 0.000 0.335 42 W C 0.776 177.350 176.519 0.093 0.000 1.059 42 W CA -0.226 57.206 57.345 0.144 0.000 1.226 42 W CB 1.849 31.360 29.460 0.084 0.000 1.416 42 W HN 0.501 nan 8.180 nan 0.000 0.505 43 T N 1.185 115.920 114.554 0.302 0.000 2.788 43 T HA -0.082 4.245 4.350 -0.038 0.000 0.268 43 T C 0.691 175.443 174.700 0.087 0.000 1.044 43 T CA 1.443 63.626 62.100 0.137 0.000 1.139 43 T CB -0.001 69.012 68.868 0.242 0.000 0.867 43 T HN 0.204 nan 8.240 nan 0.000 0.454 44 T N 1.699 116.353 114.554 0.166 0.000 2.815 44 T HA 0.563 4.890 4.350 -0.038 0.000 0.289 44 T C 0.407 175.180 174.700 0.122 0.000 1.000 44 T CA -0.781 61.399 62.100 0.134 0.000 0.958 44 T CB 1.592 70.520 68.868 0.101 0.000 0.944 44 T HN 0.256 nan 8.240 nan 0.000 0.442 45 G N 1.554 110.462 108.800 0.180 0.000 2.569 45 G HA2 0.473 4.410 3.960 -0.038 0.000 0.249 45 G HA3 0.473 4.410 3.960 -0.038 0.000 0.249 45 G C -0.395 174.282 174.900 -0.372 0.000 1.216 45 G CA -0.345 44.829 45.100 0.123 0.000 0.845 45 G HN 0.692 nan 8.290 nan 0.000 0.568 46 S N 0.379 115.703 115.700 -0.627 0.000 2.540 46 S HA 0.635 5.082 4.470 -0.038 0.000 0.275 46 S C -2.004 172.051 174.600 -0.909 0.000 1.123 46 S CA -1.321 56.290 58.200 -0.982 0.000 0.907 46 S CB 2.538 65.427 63.200 -0.517 0.000 1.081 46 S HN 0.333 nan 8.310 nan 0.000 0.476 47 P HA 0.186 nan 4.420 nan 0.000 0.245 47 P C 0.161 177.047 177.300 -0.691 0.000 1.212 47 P CA 0.381 62.992 63.100 -0.816 0.000 0.774 47 P CB -0.175 30.981 31.700 -0.906 0.000 0.999 48 F N -0.575 119.227 119.950 -0.247 0.000 2.682 48 F HA 0.339 4.843 4.527 -0.037 0.000 0.308 48 F C 1.324 177.020 175.800 -0.173 0.000 1.093 48 F CA -1.009 56.875 58.000 -0.192 0.000 1.244 48 F CB -0.231 38.656 39.000 -0.189 0.000 1.052 48 F HN -0.230 nan 8.300 nan 0.000 0.573 49 R N 0.660 121.113 120.500 -0.078 0.000 2.390 49 R HA 0.396 4.713 4.340 -0.038 0.000 0.291 49 R C -0.589 175.651 176.300 -0.100 0.000 1.070 49 R CA 0.101 56.095 56.100 -0.176 0.000 1.014 49 R CB 0.646 30.708 30.300 -0.397 0.000 1.007 49 R HN -0.054 nan 8.270 nan 0.000 0.466 50 T N 5.972 120.456 114.554 -0.117 0.000 2.756 50 T HA 0.357 4.684 4.350 -0.038 0.000 0.290 50 T C -0.287 174.346 174.700 -0.111 0.000 0.985 50 T CA -0.429 61.633 62.100 -0.065 0.000 0.955 50 T CB 0.535 69.383 68.868 -0.033 0.000 0.930 50 T HN 0.389 nan 8.240 nan 0.000 0.451 51 I N 4.588 125.122 120.570 -0.060 0.000 2.342 51 I HA 0.274 4.421 4.170 -0.038 0.000 0.291 51 I C 0.555 176.652 176.117 -0.033 0.000 1.010 51 I CA -0.346 60.958 61.300 0.006 0.000 1.308 51 I CB 0.775 38.844 38.000 0.115 0.000 1.400 51 I HN 0.485 nan 8.210 nan 0.000 0.488 52 N N 6.428 124.988 118.700 -0.232 0.000 2.405 52 N HA 0.553 5.270 4.740 -0.038 0.000 0.299 52 N C -1.168 173.920 175.510 -0.702 0.000 1.075 52 N CA -0.491 52.138 53.050 -0.702 0.000 0.884 52 N CB 2.303 39.854 38.487 -1.560 0.000 1.194 52 N HN 0.582 nan 8.380 nan 0.000 0.491 53 Y N -1.263 118.626 120.300 -0.685 0.000 2.638 53 Y HA 0.472 4.999 4.550 -0.039 0.000 0.335 53 Y C -1.694 174.176 175.900 -0.049 0.000 1.155 53 Y CA -1.233 56.669 58.100 -0.329 0.000 1.046 53 Y CB 1.356 39.782 38.460 -0.057 0.000 1.303 53 Y HN 0.494 nan 8.280 nan 0.000 0.460 54 N N 1.230 120.124 118.700 0.323 0.000 2.519 54 N HA 0.665 5.383 4.740 -0.038 0.000 0.286 54 N C -1.702 174.001 175.510 0.321 0.000 1.079 54 N CA -0.548 52.656 53.050 0.257 0.000 0.878 54 N CB 1.628 40.329 38.487 0.356 0.000 1.375 54 N HN 1.052 nan 8.380 nan 0.000 0.514 55 A N 2.614 125.628 122.820 0.324 0.000 2.506 55 A HA 0.400 4.697 4.320 -0.038 0.000 0.320 55 A C 1.326 179.039 177.584 0.215 0.000 1.424 55 A CA -0.251 51.952 52.037 0.277 0.000 1.044 55 A CB -0.051 19.136 19.000 0.312 0.000 1.140 55 A HN 0.888 nan 8.150 nan 0.000 0.538 56 G N 1.453 110.353 108.800 0.167 0.000 2.422 56 G HA2 0.185 4.122 3.960 -0.038 0.000 0.218 56 G HA3 0.185 4.122 3.960 -0.038 0.000 0.218 56 G C 0.429 175.413 174.900 0.141 0.000 1.140 56 G CA 1.261 46.441 45.100 0.133 0.000 0.775 56 G HN 0.718 nan 8.290 nan 0.000 0.545 57 V N -0.480 119.539 119.914 0.175 0.000 2.686 57 V HA 0.503 4.600 4.120 -0.038 0.000 0.306 57 V C -1.465 174.838 176.094 0.348 0.000 1.065 57 V CA -1.040 61.378 62.300 0.197 0.000 0.894 57 V CB 2.324 34.227 31.823 0.134 0.000 1.004 57 V HN 0.348 nan 8.190 nan 0.000 0.424 58 W N 5.699 127.067 121.300 0.113 0.000 2.591 58 W HA 0.724 5.359 4.660 -0.042 0.000 0.311 58 W C -0.936 175.660 176.519 0.128 0.000 1.003 58 W CA -0.720 56.718 57.345 0.154 0.000 1.332 58 W CB 1.741 31.297 29.460 0.160 0.000 1.272 58 W HN 0.680 nan 8.180 nan 0.000 0.412 59 A N 8.059 130.661 122.820 -0.363 0.000 3.216 59 A HA 0.388 4.685 4.320 -0.038 0.000 0.321 59 A C -2.716 174.544 177.584 -0.540 0.000 1.042 59 A CA -1.121 50.661 52.037 -0.425 0.000 0.838 59 A CB 0.464 19.339 19.000 -0.208 0.000 1.136 59 A HN 0.285 nan 8.150 nan 0.000 0.483 60 P HA 0.131 nan 4.420 nan 0.000 0.275 60 P C -0.762 176.399 177.300 -0.233 0.000 1.228 60 P CA -0.128 62.746 63.100 -0.376 0.000 0.786 60 P CB 0.962 32.487 31.700 -0.291 0.000 0.927 61 N N 1.491 120.089 118.700 -0.170 0.000 2.706 61 N HA 0.431 5.148 4.740 -0.038 0.000 0.240 61 N C 0.381 175.907 175.510 0.026 0.000 1.039 61 N CA 0.294 53.282 53.050 -0.103 0.000 0.888 61 N CB -0.010 38.370 38.487 -0.178 0.000 1.128 61 N HN 0.793 nan 8.380 nan 0.000 0.512 62 G N 2.591 111.443 108.800 0.086 0.000 2.464 62 G HA2 -0.220 3.717 3.960 -0.038 0.000 0.216 62 G HA3 -0.220 3.717 3.960 -0.038 0.000 0.216 62 G C -0.778 174.277 174.900 0.258 0.000 1.186 62 G CA -0.719 44.477 45.100 0.161 0.000 1.010 62 G HN 0.659 nan 8.290 nan 0.000 0.585 63 N N 1.322 120.198 118.700 0.294 0.000 2.415 63 N HA 0.520 5.237 4.740 -0.038 0.000 0.246 63 N C 0.115 175.853 175.510 0.379 0.000 1.078 63 N CA 0.378 53.646 53.050 0.365 0.000 0.942 63 N CB 0.271 38.936 38.487 0.296 0.000 1.140 63 N HN 1.134 nan 8.380 nan 0.000 0.501 64 G N 2.312 111.383 108.800 0.451 0.000 2.720 64 G HA2 0.425 4.362 3.960 -0.038 0.000 0.295 64 G HA3 0.425 4.362 3.960 -0.038 0.000 0.295 64 G C -2.073 173.287 174.900 0.766 0.000 1.437 64 G CA -0.372 44.966 45.100 0.397 0.000 0.886 64 G HN 0.371 nan 8.290 nan 0.000 0.509 65 Y N -0.187 120.477 120.300 0.607 0.000 2.446 65 Y HA 0.672 5.200 4.550 -0.038 0.000 0.345 65 Y C -0.263 175.669 175.900 0.053 0.000 0.984 65 Y CA -1.926 56.467 58.100 0.488 0.000 1.058 65 Y CB 2.223 40.938 38.460 0.426 0.000 1.220 65 Y HN 0.471 nan 8.280 nan 0.000 0.455 66 L N 2.669 123.788 121.223 -0.173 0.000 2.276 66 L HA 0.727 5.044 4.340 -0.038 0.000 0.286 66 L C -0.365 176.415 176.870 -0.150 0.000 1.024 66 L CA 0.183 54.663 54.840 -0.599 0.000 0.826 66 L CB 0.788 42.039 42.059 -1.346 0.000 1.211 66 L HN 0.733 nan 8.230 nan 0.000 0.422 67 T N 4.649 119.170 114.554 -0.055 0.000 3.041 67 T HA 0.381 4.708 4.350 -0.038 0.000 0.321 67 T C -1.139 173.595 174.700 0.057 0.000 1.184 67 T CA -0.574 61.592 62.100 0.109 0.000 1.050 67 T CB 0.852 69.935 68.868 0.357 0.000 1.159 67 T HN 0.562 nan 8.240 nan 0.000 0.469 68 L N 4.910 126.166 121.223 0.056 0.000 2.485 68 L HA 0.553 4.870 4.340 -0.038 0.000 0.275 68 L C -1.162 175.737 176.870 0.048 0.000 1.207 68 L CA 0.381 55.242 54.840 0.035 0.000 0.855 68 L CB 0.146 42.200 42.059 -0.008 0.000 1.114 68 L HN 0.741 nan 8.230 nan 0.000 0.485 69 Y N 4.047 124.210 120.300 -0.228 0.000 2.441 69 Y HA 0.696 5.222 4.550 -0.040 0.000 0.334 69 Y C -0.302 175.229 175.900 -0.615 0.000 1.061 69 Y CA -0.084 57.712 58.100 -0.506 0.000 1.032 69 Y CB 1.656 39.914 38.460 -0.336 0.000 1.266 69 Y HN 0.756 nan 8.280 nan 0.000 0.441 70 G N 2.511 110.184 108.800 -1.878 0.000 2.550 70 G HA2 0.481 4.418 3.960 -0.038 0.000 0.293 70 G HA3 0.481 4.418 3.960 -0.038 0.000 0.293 70 G C -2.550 171.165 174.900 -1.974 0.000 1.402 70 G CA -0.864 43.242 45.100 -1.657 0.000 0.784 70 G HN 0.523 nan 8.290 nan 0.000 0.482 71 W N -0.266 120.319 121.300 -1.192 0.000 3.033 71 W HA 0.677 5.317 4.660 -0.034 0.000 0.336 71 W C 0.243 176.449 176.519 -0.522 0.000 1.173 71 W CA -0.430 56.401 57.345 -0.856 0.000 1.185 71 W CB 2.298 31.212 29.460 -0.910 0.000 1.425 71 W HN 0.749 nan 8.180 nan 0.000 0.536 72 T N -1.005 113.404 114.554 -0.242 0.000 2.942 72 T HA 0.816 5.143 4.350 -0.038 0.000 0.289 72 T C -0.407 174.138 174.700 -0.259 0.000 1.044 72 T CA -1.096 60.775 62.100 -0.382 0.000 1.023 72 T CB 2.051 70.525 68.868 -0.657 0.000 1.123 72 T HN 0.439 nan 8.240 nan 0.000 0.512 73 R N 0.058 120.406 120.500 -0.254 0.000 2.902 73 R HA 0.670 4.987 4.340 -0.038 0.000 0.258 73 R C -0.352 175.845 176.300 -0.172 0.000 1.071 73 R CA -0.955 55.029 56.100 -0.193 0.000 1.024 73 R CB 1.546 31.744 30.300 -0.169 0.000 1.184 73 R HN 0.887 nan 8.270 nan 0.000 0.492 74 S N 0.714 116.339 115.700 -0.125 0.000 3.697 74 S HA -0.083 4.365 4.470 -0.038 0.000 0.388 74 S C -2.221 172.320 174.600 -0.098 0.000 0.941 74 S CA 0.181 58.326 58.200 -0.093 0.000 1.247 74 S CB -1.410 61.746 63.200 -0.072 0.000 0.904 74 S HN 0.510 nan 8.310 nan 0.000 0.518 75 P HA 0.513 nan 4.420 nan 0.000 0.280 75 P C -0.093 177.125 177.300 -0.137 0.000 1.272 75 P CA -0.992 62.050 63.100 -0.096 0.000 0.819 75 P CB 0.643 32.304 31.700 -0.065 0.000 1.122 76 L N 1.572 122.730 121.223 -0.108 0.000 2.456 76 L HA 0.211 4.529 4.340 -0.038 0.000 0.277 76 L C -0.585 176.212 176.870 -0.121 0.000 1.124 76 L CA 0.618 55.391 54.840 -0.111 0.000 0.880 76 L CB -1.048 40.953 42.059 -0.096 0.000 1.192 76 L HN 0.126 nan 8.230 nan 0.000 0.463 77 I N 4.928 125.371 120.570 -0.213 0.000 2.533 77 I HA 0.345 4.492 4.170 -0.038 0.000 0.290 77 I C -0.262 175.479 176.117 -0.628 0.000 1.056 77 I CA -0.478 60.567 61.300 -0.425 0.000 1.057 77 I CB 1.857 39.466 38.000 -0.652 0.000 1.240 77 I HN 0.593 nan 8.210 nan 0.000 0.423 78 E N 6.401 126.046 120.200 -0.926 0.000 2.156 78 E HA 0.476 4.803 4.350 -0.038 0.000 0.279 78 E C -1.734 174.236 176.600 -1.051 0.000 0.965 78 E CA -0.447 54.985 56.400 -1.613 0.000 0.789 78 E CB 1.469 30.100 29.700 -1.782 0.000 1.098 78 E HN 0.468 nan 8.360 nan 0.000 0.397 79 Y N 2.098 121.724 120.300 -1.124 0.000 2.536 79 Y HA 0.632 5.158 4.550 -0.040 0.000 0.347 79 Y C -1.837 173.625 175.900 -0.730 0.000 1.000 79 Y CA -1.206 56.480 58.100 -0.690 0.000 1.051 79 Y CB 0.942 39.268 38.460 -0.223 0.000 1.259 79 Y HN 0.304 nan 8.280 nan 0.000 0.468 80 Y N 0.824 121.067 120.300 -0.094 0.000 2.457 80 Y HA 0.634 5.164 4.550 -0.032 0.000 0.343 80 Y C -1.161 174.916 175.900 0.296 0.000 0.994 80 Y CA -1.500 56.591 58.100 -0.016 0.000 1.031 80 Y CB 2.556 40.819 38.460 -0.330 0.000 1.246 80 Y HN 0.578 nan 8.280 nan 0.000 0.449 81 V N 4.149 124.285 119.914 0.369 0.000 2.325 81 V HA 0.328 4.425 4.120 -0.038 0.000 0.280 81 V C -0.665 175.610 176.094 0.301 0.000 1.016 81 V CA -0.853 61.584 62.300 0.230 0.000 0.818 81 V CB 1.095 32.823 31.823 -0.157 0.000 1.019 81 V HN 0.563 nan 8.190 nan 0.000 0.434 82 V N 4.104 124.272 119.914 0.424 0.000 2.385 82 V HA 0.278 4.375 4.120 -0.038 0.000 0.269 82 V C 0.712 177.093 176.094 0.478 0.000 1.043 82 V CA -0.020 62.519 62.300 0.398 0.000 0.906 82 V CB 1.286 33.288 31.823 0.299 0.000 0.995 82 V HN 0.779 nan 8.190 nan 0.000 0.467 83 D N 1.840 122.460 120.400 0.366 0.000 2.277 83 D HA 0.129 4.747 4.640 -0.038 0.000 0.209 83 D C 0.917 177.360 176.300 0.238 0.000 0.970 83 D CA 0.866 55.067 54.000 0.336 0.000 0.874 83 D CB 0.859 41.836 40.800 0.295 0.000 0.982 83 D HN 0.560 nan 8.370 nan 0.000 0.504 84 S N -1.621 114.207 115.700 0.213 0.000 2.625 84 S HA 0.652 5.099 4.470 -0.038 0.000 0.271 84 S C -1.969 172.958 174.600 0.545 0.000 1.161 84 S CA -0.882 57.384 58.200 0.111 0.000 0.820 84 S CB 0.790 64.021 63.200 0.051 0.000 1.137 84 S HN 0.187 nan 8.310 nan 0.000 0.470 85 W N -0.139 121.526 121.300 0.610 0.000 2.874 85 W HA 0.795 5.442 4.660 -0.021 0.000 0.403 85 W C 0.105 176.963 176.519 0.564 0.000 1.144 85 W CA -0.373 57.381 57.345 0.683 0.000 1.175 85 W CB 0.002 29.723 29.460 0.434 0.000 1.483 85 W HN 0.812 nan 8.180 nan 0.000 0.591 86 G N -0.029 109.204 108.800 0.721 0.000 2.992 86 G HA2 0.295 4.232 3.960 -0.038 0.000 0.201 86 G HA3 0.295 4.232 3.960 -0.038 0.000 0.201 86 G C 0.839 176.000 174.900 0.435 0.000 2.057 86 G CA 0.670 46.001 45.100 0.385 0.000 0.800 86 G HN 0.855 nan 8.290 nan 0.000 0.700 87 T N -2.985 111.805 114.554 0.393 0.000 3.067 87 T HA 0.163 4.490 4.350 -0.038 0.000 0.257 87 T C 0.232 175.176 174.700 0.406 0.000 1.105 87 T CA 0.514 62.815 62.100 0.334 0.000 1.104 87 T CB -0.100 68.907 68.868 0.233 0.000 0.925 87 T HN 0.241 nan 8.240 nan 0.000 0.498 88 Y N 1.752 122.245 120.300 0.321 0.000 2.338 88 Y HA 0.573 5.093 4.550 -0.050 0.000 0.333 88 Y C -0.296 175.564 175.900 -0.066 0.000 0.968 88 Y CA -2.102 56.079 58.100 0.134 0.000 1.123 88 Y CB 1.359 39.876 38.460 0.094 0.000 1.165 88 Y HN -0.046 nan 8.280 nan 0.000 0.452 89 R N 8.264 128.130 120.500 -1.057 0.000 2.234 89 R HA 0.396 4.713 4.340 -0.038 0.000 0.324 89 R C -2.668 172.574 176.300 -1.764 0.000 1.054 89 R CA -1.916 53.165 56.100 -1.698 0.000 0.912 89 R CB 0.642 30.059 30.300 -1.471 0.000 1.030 89 R HN 0.458 nan 8.270 nan 0.000 0.455 90 P HA 0.068 nan 4.420 nan 0.000 0.271 90 P C -0.865 175.717 177.300 -1.198 0.000 1.216 90 P CA -0.020 62.298 63.100 -1.303 0.000 0.771 90 P CB 1.499 32.428 31.700 -1.285 0.000 0.864 91 T N -0.210 113.658 114.554 -1.144 0.000 2.804 91 T HA 0.864 5.191 4.350 -0.038 0.000 0.290 91 T C -0.039 173.927 174.700 -1.224 0.000 1.099 91 T CA -0.432 60.745 62.100 -1.538 0.000 1.011 91 T CB 1.893 70.124 68.868 -1.062 0.000 1.291 91 T HN 0.538 nan 8.240 nan 0.000 0.523 92 G N -0.223 107.886 108.800 -1.151 0.000 2.562 92 G HA2 0.479 4.417 3.960 -0.038 0.000 0.190 92 G HA3 0.479 4.417 3.960 -0.038 0.000 0.190 92 G C -1.022 173.831 174.900 -0.078 0.000 1.196 92 G CA -0.470 44.364 45.100 -0.445 0.000 0.986 92 G HN 0.858 nan 8.290 nan 0.000 0.512 93 T N 1.495 116.086 114.554 0.062 0.000 2.738 93 T HA 0.304 4.631 4.350 -0.038 0.000 0.293 93 T C -0.454 174.390 174.700 0.240 0.000 0.913 93 T CA 0.227 62.405 62.100 0.129 0.000 1.103 93 T CB 0.037 68.945 68.868 0.066 0.000 0.880 93 T HN 0.394 nan 8.240 nan 0.000 0.526 94 Y N 4.028 124.420 120.300 0.154 0.000 2.526 94 Y HA 0.142 4.678 4.550 -0.024 0.000 0.330 94 Y C 1.149 176.977 175.900 -0.121 0.000 1.156 94 Y CA 0.160 58.279 58.100 0.031 0.000 1.419 94 Y CB 0.578 39.056 38.460 0.031 0.000 1.250 94 Y HN 0.432 nan 8.280 nan 0.000 0.540 95 K N 4.036 123.860 120.400 -0.960 0.000 2.436 95 K HA 0.412 4.709 4.320 -0.038 0.000 0.198 95 K C 0.459 176.265 176.600 -1.323 0.000 1.174 95 K CA 0.691 56.441 56.287 -0.895 0.000 0.951 95 K CB 1.065 33.162 32.500 -0.672 0.000 1.040 95 K HN 0.944 nan 8.250 nan 0.000 0.536 96 G N 0.711 108.544 108.800 -1.613 0.000 2.350 96 G HA2 0.069 4.006 3.960 -0.038 0.000 0.276 96 G HA3 0.069 4.006 3.960 -0.038 0.000 0.276 96 G C -1.288 173.328 174.900 -0.473 0.000 1.313 96 G CA -0.248 44.309 45.100 -0.905 0.000 0.903 96 G HN 0.043 nan 8.290 nan 0.000 0.490 97 T N -3.042 111.467 114.554 -0.074 0.000 2.901 97 T HA 0.838 5.165 4.350 -0.038 0.000 0.293 97 T C -1.238 173.514 174.700 0.087 0.000 1.084 97 T CA -0.363 61.767 62.100 0.050 0.000 1.008 97 T CB 1.934 70.869 68.868 0.112 0.000 1.170 97 T HN 2.037 nan 8.240 nan 0.000 0.509 98 V N 0.829 120.810 119.914 0.112 0.000 2.808 98 V HA 0.595 4.692 4.120 -0.038 0.000 0.308 98 V C -1.364 174.795 176.094 0.109 0.000 1.099 98 V CA -0.891 61.436 62.300 0.047 0.000 0.920 98 V CB 2.119 33.892 31.823 -0.084 0.000 1.014 98 V HN 1.022 nan 8.190 nan 0.000 0.425 99 K N 3.305 123.735 120.400 0.050 0.000 2.201 99 K HA 0.727 5.024 4.320 -0.038 0.000 0.278 99 K C -0.752 175.868 176.600 0.033 0.000 1.027 99 K CA -0.166 56.175 56.287 0.090 0.000 0.909 99 K CB 1.652 34.183 32.500 0.052 0.000 1.062 99 K HN 0.649 nan 8.250 nan 0.000 0.465 100 S N 2.209 117.997 115.700 0.147 0.000 2.548 100 S HA 0.112 4.559 4.470 -0.038 0.000 0.278 100 S C -1.458 173.277 174.600 0.225 0.000 1.150 100 S CA -0.681 57.563 58.200 0.073 0.000 0.907 100 S CB 0.707 63.799 63.200 -0.180 0.000 1.108 100 S HN 0.809 nan 8.310 nan 0.000 0.459 101 D N 2.894 123.374 120.400 0.133 0.000 2.689 101 D HA -0.179 4.438 4.640 -0.038 0.000 0.237 101 D C 0.932 177.319 176.300 0.145 0.000 1.148 101 D CA 1.594 55.678 54.000 0.140 0.000 0.656 101 D CB -1.494 39.415 40.800 0.182 0.000 1.050 101 D HN 1.523 nan 8.370 nan 0.000 0.426 102 G N -1.231 107.634 108.800 0.110 0.000 2.184 102 G HA2 -0.189 3.748 3.960 -0.038 0.000 0.264 102 G HA3 -0.189 3.748 3.960 -0.038 0.000 0.264 102 G C 0.563 175.511 174.900 0.080 0.000 0.975 102 G CA 0.695 45.844 45.100 0.081 0.000 0.642 102 G HN 0.955 nan 8.290 nan 0.000 0.536 103 G N -1.578 107.297 108.800 0.125 0.000 2.537 103 G HA2 0.711 4.648 3.960 -0.038 0.000 0.308 103 G HA3 0.711 4.648 3.960 -0.038 0.000 0.308 103 G C -0.658 174.278 174.900 0.059 0.000 1.237 103 G CA 0.274 45.389 45.100 0.024 0.000 0.968 103 G HN 0.584 nan 8.290 nan 0.000 0.481 104 T N 0.552 115.077 114.554 -0.049 0.000 2.807 104 T HA 0.529 4.856 4.350 -0.038 0.000 0.279 104 T C -1.419 173.268 174.700 -0.021 0.000 0.993 104 T CA -0.007 62.127 62.100 0.057 0.000 0.970 104 T CB 0.900 69.802 68.868 0.057 0.000 0.950 104 T HN 0.320 nan 8.240 nan 0.000 0.441 105 Y N 1.109 121.494 120.300 0.142 0.000 2.393 105 Y HA 0.392 4.917 4.550 -0.041 0.000 0.341 105 Y C 0.376 176.341 175.900 0.108 0.000 0.988 105 Y CA -1.279 56.930 58.100 0.182 0.000 1.078 105 Y CB 1.196 39.833 38.460 0.295 0.000 1.203 105 Y HN 0.525 nan 8.280 nan 0.000 0.453 106 D N 3.153 123.669 120.400 0.194 0.000 2.302 106 D HA 0.357 4.974 4.640 -0.038 0.000 0.248 106 D C -0.363 175.793 176.300 -0.241 0.000 1.094 106 D CA 0.067 54.031 54.000 -0.059 0.000 0.897 106 D CB 1.663 42.376 40.800 -0.144 0.000 1.200 106 D HN 0.397 nan 8.370 nan 0.000 0.429 107 I N 2.112 122.398 120.570 -0.473 0.000 2.354 107 I HA 0.270 4.417 4.170 -0.038 0.000 0.292 107 I C -0.759 174.974 176.117 -0.639 0.000 0.989 107 I CA -0.648 60.454 61.300 -0.330 0.000 1.188 107 I CB 0.669 38.576 38.000 -0.155 0.000 1.342 107 I HN 0.187 nan 8.210 nan 0.000 0.457 108 Y N 2.584 122.874 120.300 -0.016 0.000 2.581 108 Y HA 0.605 5.123 4.550 -0.053 0.000 0.345 108 Y C 0.273 176.201 175.900 0.046 0.000 1.036 108 Y CA -1.030 57.042 58.100 -0.047 0.000 1.042 108 Y CB 2.212 40.598 38.460 -0.123 0.000 1.289 108 Y HN 0.509 nan 8.280 nan 0.000 0.471 109 T N -1.617 113.062 114.554 0.208 0.000 2.887 109 T HA 0.862 5.189 4.350 -0.038 0.000 0.288 109 T C -0.427 174.392 174.700 0.198 0.000 1.021 109 T CA -0.652 61.587 62.100 0.232 0.000 1.000 109 T CB 1.857 70.790 68.868 0.108 0.000 1.034 109 T HN 0.795 nan 8.240 nan 0.000 0.467 110 T N -1.222 113.482 114.554 0.249 0.000 2.812 110 T HA 0.776 5.103 4.350 -0.038 0.000 0.294 110 T C -0.838 173.883 174.700 0.035 0.000 1.159 110 T CA -0.848 61.329 62.100 0.128 0.000 1.008 110 T CB 1.667 70.624 68.868 0.149 0.000 1.289 110 T HN 0.734 nan 8.240 nan 0.000 0.514 111 T N 1.314 115.819 114.554 -0.083 0.000 2.893 111 T HA 0.700 5.027 4.350 -0.038 0.000 0.293 111 T C -0.921 173.480 174.700 -0.498 0.000 1.027 111 T CA -1.001 60.897 62.100 -0.336 0.000 0.988 111 T CB 1.482 70.114 68.868 -0.395 0.000 1.043 111 T HN 0.533 nan 8.240 nan 0.000 0.461 112 R N 1.552 121.549 120.500 -0.838 0.000 2.562 112 R HA 0.469 4.786 4.340 -0.038 0.000 0.298 112 R C -1.526 174.273 176.300 -0.835 0.000 0.961 112 R CA -0.681 54.956 56.100 -0.770 0.000 0.881 112 R CB 1.625 31.317 30.300 -1.013 0.000 1.159 112 R HN 0.666 nan 8.270 nan 0.000 0.450 113 Y N 1.069 121.256 120.300 -0.187 0.000 2.328 113 Y HA 0.129 4.653 4.550 -0.043 0.000 0.336 113 Y C 0.733 176.616 175.900 -0.029 0.000 0.960 113 Y CA -0.886 57.159 58.100 -0.092 0.000 1.134 113 Y CB 1.411 39.836 38.460 -0.058 0.000 1.166 113 Y HN 0.701 nan 8.280 nan 0.000 0.464 114 N N 1.486 120.265 118.700 0.131 0.000 2.738 114 N HA -0.203 4.514 4.740 -0.038 0.000 0.249 114 N C -1.504 174.083 175.510 0.128 0.000 1.047 114 N CA 0.776 53.901 53.050 0.124 0.000 0.707 114 N CB -0.756 37.800 38.487 0.116 0.000 0.937 114 N HN 0.817 nan 8.380 nan 0.000 0.545 115 A N -0.087 122.824 122.820 0.151 0.000 2.386 115 A HA 0.850 5.147 4.320 -0.038 0.000 0.308 115 A C -2.652 175.083 177.584 0.252 0.000 1.128 115 A CA -1.532 50.619 52.037 0.191 0.000 0.789 115 A CB 1.282 20.370 19.000 0.146 0.000 1.325 115 A HN 0.189 nan 8.150 nan 0.000 0.437 116 P HA 0.259 nan 4.420 nan 0.000 0.268 116 P C -0.162 177.155 177.300 0.029 0.000 1.204 116 P CA 0.326 63.476 63.100 0.084 0.000 0.768 116 P CB 1.035 32.756 31.700 0.035 0.000 0.842 117 S N 1.745 117.333 115.700 -0.188 0.000 2.819 117 S HA 0.400 4.847 4.470 -0.038 0.000 0.299 117 S C 1.029 175.159 174.600 -0.783 0.000 1.192 117 S CA -0.767 57.099 58.200 -0.556 0.000 0.847 117 S CB 0.223 63.002 63.200 -0.702 0.000 1.224 117 S HN 0.361 nan 8.310 nan 0.000 0.537 118 I N -1.896 117.847 120.570 -1.377 0.000 3.001 118 I HA 0.194 4.342 4.170 -0.038 0.000 0.268 118 I C 0.547 176.313 176.117 -0.585 0.000 1.267 118 I CA 1.115 61.836 61.300 -0.966 0.000 1.472 118 I CB -0.465 36.782 38.000 -1.253 0.000 1.089 118 I HN 0.358 nan 8.210 nan 0.000 0.468 119 D N 1.494 121.571 120.400 -0.540 0.000 2.349 119 D HA 0.367 4.984 4.640 -0.038 0.000 0.214 119 D C 0.898 177.083 176.300 -0.191 0.000 1.063 119 D CA 0.951 54.765 54.000 -0.310 0.000 0.847 119 D CB 0.954 41.593 40.800 -0.268 0.000 0.933 119 D HN 0.611 nan 8.370 nan 0.000 0.513 120 G N 0.063 108.750 108.800 -0.188 0.000 2.361 120 G HA2 -0.127 3.810 3.960 -0.038 0.000 0.331 120 G HA3 -0.127 3.810 3.960 -0.038 0.000 0.331 120 G C -0.547 174.328 174.900 -0.041 0.000 1.324 120 G CA -0.646 44.403 45.100 -0.085 0.000 0.984 120 G HN -0.164 nan 8.290 nan 0.000 0.586 121 D N -0.053 120.359 120.400 0.021 0.000 2.347 121 D HA 0.055 4.672 4.640 -0.038 0.000 0.215 121 D C 1.280 177.635 176.300 0.091 0.000 0.976 121 D CA 0.838 54.883 54.000 0.074 0.000 0.884 121 D CB 0.192 41.052 40.800 0.100 0.000 0.915 121 D HN 0.349 nan 8.370 nan 0.000 0.526 122 R N 0.348 120.891 120.500 0.072 0.000 2.629 122 R HA 0.311 4.628 4.340 -0.038 0.000 0.277 122 R C -0.738 175.617 176.300 0.092 0.000 1.637 122 R CA -0.142 56.010 56.100 0.087 0.000 1.663 122 R CB 1.156 31.497 30.300 0.067 0.000 1.228 122 R HN -0.119 nan 8.270 nan 0.000 0.632 123 T N -0.199 114.441 114.554 0.144 0.000 2.907 123 T HA 0.421 4.748 4.350 -0.038 0.000 0.292 123 T C -0.169 174.681 174.700 0.251 0.000 1.043 123 T CA -0.577 61.632 62.100 0.182 0.000 1.003 123 T CB 2.434 71.396 68.868 0.156 0.000 1.084 123 T HN 0.006 nan 8.240 nan 0.000 0.483 124 T N 3.076 117.745 114.554 0.193 0.000 2.812 124 T HA 0.755 5.082 4.350 -0.038 0.000 0.282 124 T C -1.072 173.674 174.700 0.078 0.000 0.990 124 T CA -0.604 61.502 62.100 0.011 0.000 0.960 124 T CB 0.039 68.908 68.868 0.002 0.000 0.948 124 T HN 0.565 nan 8.240 nan 0.000 0.438 125 F N -0.828 119.031 119.950 -0.151 0.000 2.713 125 F HA 0.723 5.229 4.527 -0.035 0.000 0.311 125 F C -0.565 175.130 175.800 -0.175 0.000 1.141 125 F CA -1.194 56.730 58.000 -0.128 0.000 0.939 125 F CB 0.664 39.633 39.000 -0.050 0.000 1.325 125 F HN 0.256 nan 8.300 nan 0.000 0.453 126 T N 1.356 115.918 114.554 0.014 0.000 2.909 126 T HA 0.475 4.802 4.350 -0.038 0.000 0.286 126 T C -0.809 173.863 174.700 -0.047 0.000 1.002 126 T CA -0.527 61.538 62.100 -0.057 0.000 1.074 126 T CB 1.261 70.124 68.868 -0.008 0.000 0.984 126 T HN 0.599 nan 8.240 nan 0.000 0.495 127 Q N 1.264 121.052 119.800 -0.021 0.000 2.337 127 Q HA 0.457 4.774 4.340 -0.038 0.000 0.266 127 Q C -1.381 174.625 176.000 0.011 0.000 1.023 127 Q CA -0.905 54.843 55.803 -0.091 0.000 0.829 127 Q CB 1.631 30.404 28.738 0.058 0.000 1.306 127 Q HN 0.524 nan 8.270 nan 0.000 0.449 128 Y N 0.681 120.737 120.300 -0.405 0.000 2.360 128 Y HA 0.457 4.984 4.550 -0.040 0.000 0.337 128 Y C -0.839 174.694 175.900 -0.612 0.000 1.039 128 Y CA -1.695 56.051 58.100 -0.591 0.000 1.109 128 Y CB 0.904 38.719 38.460 -1.076 0.000 1.201 128 Y HN 0.565 nan 8.280 nan 0.000 0.458 129 W N 0.396 121.598 121.300 -0.163 0.000 2.883 129 W HA 0.648 5.298 4.660 -0.016 0.000 0.335 129 W C -0.670 176.011 176.519 0.270 0.000 1.083 129 W CA -0.614 56.809 57.345 0.130 0.000 1.233 129 W CB 1.936 31.487 29.460 0.153 0.000 1.412 129 W HN 0.207 nan 8.180 nan 0.000 0.490 130 S N 1.695 117.849 115.700 0.757 0.000 2.449 130 S HA 0.718 5.165 4.470 -0.038 0.000 0.310 130 S C -0.954 174.024 174.600 0.631 0.000 1.096 130 S CA -0.695 57.901 58.200 0.660 0.000 1.095 130 S CB 1.226 64.750 63.200 0.539 0.000 1.007 130 S HN 0.214 nan 8.310 nan 0.000 0.474 131 V N 4.070 124.331 119.914 0.578 0.000 2.483 131 V HA 0.431 4.528 4.120 -0.038 0.000 0.297 131 V C 0.336 176.658 176.094 0.380 0.000 1.027 131 V CA -0.914 61.653 62.300 0.446 0.000 0.855 131 V CB 1.496 33.447 31.823 0.214 0.000 0.995 131 V HN 0.779 nan 8.190 nan 0.000 0.424 132 R N 2.381 123.072 120.500 0.318 0.000 2.623 132 R HA 0.078 4.395 4.340 -0.038 0.000 0.271 132 R C 1.219 177.617 176.300 0.162 0.000 1.043 132 R CA 0.250 56.288 56.100 -0.102 0.000 1.083 132 R CB 0.543 30.749 30.300 -0.157 0.000 0.974 132 R HN 0.748 nan 8.270 nan 0.000 0.436 133 Q N 0.514 120.351 119.800 0.063 0.000 2.230 133 Q HA -0.059 4.259 4.340 -0.038 0.000 0.202 133 Q C 0.148 176.304 176.000 0.259 0.000 0.963 133 Q CA 1.205 57.089 55.803 0.135 0.000 0.866 133 Q CB 0.286 29.068 28.738 0.073 0.000 0.931 133 Q HN 0.650 nan 8.270 nan 0.000 0.452 134 S N -0.672 115.174 115.700 0.242 0.000 2.599 134 S HA 0.428 4.875 4.470 -0.038 0.000 0.287 134 S C -0.937 173.688 174.600 0.040 0.000 1.105 134 S CA -1.167 57.163 58.200 0.217 0.000 0.899 134 S CB 1.998 65.251 63.200 0.088 0.000 1.100 134 S HN -0.046 nan 8.310 nan 0.000 0.482 135 K N 1.186 121.406 120.400 -0.300 0.000 2.447 135 K HA 0.093 4.390 4.320 -0.038 0.000 0.281 135 K C 0.332 176.839 176.600 -0.155 0.000 1.031 135 K CA -0.019 55.959 56.287 -0.514 0.000 1.019 135 K CB 0.398 32.542 32.500 -0.593 0.000 0.918 135 K HN 0.490 nan 8.250 nan 0.000 0.476 136 R N 3.865 124.327 120.500 -0.063 0.000 2.491 136 R HA 0.076 4.393 4.340 -0.038 0.000 0.283 136 R C -2.181 174.147 176.300 0.046 0.000 1.072 136 R CA -1.367 54.749 56.100 0.026 0.000 1.048 136 R CB 0.301 30.663 30.300 0.105 0.000 0.983 136 R HN 0.309 nan 8.270 nan 0.000 0.450 137 P HA -0.023 nan 4.420 nan 0.000 0.265 137 P C -0.848 176.506 177.300 0.090 0.000 1.187 137 P CA 0.209 63.345 63.100 0.060 0.000 0.766 137 P CB 0.831 32.557 31.700 0.043 0.000 0.820 138 T N -1.323 113.306 114.554 0.124 0.000 2.950 138 T HA 0.620 4.947 4.350 -0.038 0.000 0.288 138 T C 0.887 175.661 174.700 0.124 0.000 1.035 138 T CA -0.044 62.151 62.100 0.158 0.000 1.028 138 T CB 1.698 70.721 68.868 0.258 0.000 1.109 138 T HN 0.671 nan 8.240 nan 0.000 0.514 139 G N 0.488 109.364 108.800 0.127 0.000 2.213 139 G HA2 -0.131 3.806 3.960 -0.038 0.000 0.226 139 G HA3 -0.131 3.806 3.960 -0.038 0.000 0.226 139 G C 0.226 175.176 174.900 0.084 0.000 0.992 139 G CA 0.411 45.576 45.100 0.108 0.000 0.632 139 G HN 1.692 nan 8.290 nan 0.000 0.511 140 S N -0.254 115.483 115.700 0.061 0.000 2.726 140 S HA 0.725 5.172 4.470 -0.038 0.000 0.308 140 S C -0.266 174.348 174.600 0.025 0.000 1.115 140 S CA -0.623 57.607 58.200 0.051 0.000 0.965 140 S CB 1.590 64.813 63.200 0.038 0.000 1.145 140 S HN 0.206 nan 8.310 nan 0.000 0.532 141 N N 1.179 119.916 118.700 0.061 0.000 2.483 141 N HA 0.557 5.274 4.740 -0.038 0.000 0.264 141 N C -0.425 175.017 175.510 -0.113 0.000 1.197 141 N CA 0.209 53.294 53.050 0.058 0.000 0.927 141 N CB 0.933 39.546 38.487 0.211 0.000 1.065 141 N HN 0.886 nan 8.380 nan 0.000 0.461 142 A N 1.102 123.705 122.820 -0.362 0.000 2.380 142 A HA 0.783 5.081 4.320 -0.038 0.000 0.315 142 A C -0.193 177.163 177.584 -0.381 0.000 1.101 142 A CA -0.680 51.091 52.037 -0.445 0.000 0.771 142 A CB 1.042 19.523 19.000 -0.864 0.000 1.287 142 A HN 0.599 nan 8.150 nan 0.000 0.436 143 T N -1.004 113.462 114.554 -0.147 0.000 2.876 143 T HA 0.715 5.042 4.350 -0.038 0.000 0.289 143 T C -0.745 174.011 174.700 0.092 0.000 1.014 143 T CA -0.337 61.736 62.100 -0.045 0.000 0.986 143 T CB 0.844 69.700 68.868 -0.021 0.000 1.021 143 T HN 0.436 nan 8.240 nan 0.000 0.458 144 I N 2.764 123.411 120.570 0.129 0.000 2.390 144 I HA 0.241 4.388 4.170 -0.038 0.000 0.283 144 I C 0.089 176.284 176.117 0.129 0.000 1.016 144 I CA -0.750 60.652 61.300 0.170 0.000 1.151 144 I CB 1.766 39.871 38.000 0.175 0.000 1.293 144 I HN 0.719 nan 8.210 nan 0.000 0.458 145 T N 6.635 121.262 114.554 0.122 0.000 3.185 145 T HA 0.053 4.380 4.350 -0.038 0.000 0.287 145 T C 0.917 175.683 174.700 0.110 0.000 1.051 145 T CA -0.155 61.986 62.100 0.069 0.000 1.051 145 T CB -0.189 68.684 68.868 0.009 0.000 1.034 145 T HN 0.398 nan 8.240 nan 0.000 0.685 146 F N 3.339 123.253 119.950 -0.061 0.000 2.216 146 F HA -0.152 4.351 4.527 -0.040 0.000 0.300 146 F C 2.451 178.134 175.800 -0.194 0.000 1.085 146 F CA 1.449 59.383 58.000 -0.110 0.000 1.326 146 F CB -0.468 38.433 39.000 -0.165 0.000 1.027 146 F HN 0.554 nan 8.300 nan 0.000 0.497 147 S N -0.301 115.250 115.700 -0.248 0.000 2.400 147 S HA -0.269 4.179 4.470 -0.038 0.000 0.232 147 S C 1.766 176.133 174.600 -0.388 0.000 1.025 147 S CA 1.568 59.564 58.200 -0.340 0.000 0.993 147 S CB -1.302 61.831 63.200 -0.111 0.000 0.808 147 S HN 0.637 nan 8.310 nan 0.000 0.478 148 N N 1.041 119.535 118.700 -0.344 0.000 2.166 148 N HA -0.124 4.593 4.740 -0.038 0.000 0.186 148 N C 1.849 176.976 175.510 -0.637 0.000 1.019 148 N CA 1.477 54.273 53.050 -0.422 0.000 0.856 148 N CB -0.281 37.960 38.487 -0.410 0.000 0.993 148 N HN 0.531 nan 8.380 nan 0.000 0.426 149 H N 0.237 118.896 119.070 -0.684 0.000 2.333 149 H HA 0.001 4.533 4.556 -0.040 0.000 0.302 149 H C 2.367 176.818 175.328 -1.462 0.000 1.075 149 H CA 0.927 56.309 56.048 -1.111 0.000 1.348 149 H CB -0.333 28.712 29.762 -1.194 0.000 1.393 149 H HN 0.044 nan 8.280 nan 0.000 0.509 150 V N 2.219 121.395 119.914 -1.230 0.000 2.282 150 V HA -0.287 3.810 4.120 -0.038 0.000 0.249 150 V C 2.155 177.986 176.094 -0.437 0.000 1.057 150 V CA 1.946 63.735 62.300 -0.853 0.000 1.032 150 V CB -0.409 30.943 31.823 -0.784 0.000 0.645 150 V HN 0.453 nan 8.190 nan 0.000 0.447 151 N N 0.316 118.777 118.700 -0.400 0.000 2.142 151 N HA -0.088 4.629 4.740 -0.038 0.000 0.186 151 N C 1.888 177.266 175.510 -0.219 0.000 1.023 151 N CA 1.645 54.547 53.050 -0.248 0.000 0.852 151 N CB -0.560 37.801 38.487 -0.211 0.000 0.998 151 N HN 0.499 nan 8.380 nan 0.000 0.424 152 A N 0.830 123.487 122.820 -0.271 0.000 1.902 152 A HA -0.130 4.167 4.320 -0.038 0.000 0.217 152 A C 1.886 179.480 177.584 0.016 0.000 1.181 152 A CA 1.057 52.998 52.037 -0.161 0.000 0.623 152 A CB -0.877 18.037 19.000 -0.144 0.000 0.818 152 A HN 0.307 nan 8.150 nan 0.000 0.443 153 W N 0.252 121.468 121.300 -0.139 0.000 2.335 153 W HA -0.116 4.522 4.660 -0.036 0.000 0.311 153 W C 2.270 178.668 176.519 -0.202 0.000 1.213 153 W CA 1.155 58.399 57.345 -0.167 0.000 1.274 153 W CB -1.002 28.317 29.460 -0.236 0.000 1.148 153 W HN 0.437 nan 8.180 nan 0.000 0.498 154 K N 0.916 121.336 120.400 0.034 0.000 2.074 154 K HA -0.221 4.076 4.320 -0.038 0.000 0.209 154 K C 2.240 178.779 176.600 -0.101 0.000 1.048 154 K CA 2.369 58.632 56.287 -0.039 0.000 0.926 154 K CB -0.411 32.055 32.500 -0.058 0.000 0.713 154 K HN 0.076 nan 8.250 nan 0.000 0.444 155 S N -0.278 115.307 115.700 -0.192 0.000 2.469 155 S HA -0.136 4.311 4.470 -0.038 0.000 0.238 155 S C 1.106 175.455 174.600 -0.419 0.000 0.998 155 S CA 0.760 58.768 58.200 -0.320 0.000 0.957 155 S CB -0.334 62.614 63.200 -0.421 0.000 0.764 155 S HN 0.399 nan 8.310 nan 0.000 0.514 156 H N 0.518 119.548 119.070 -0.067 0.000 2.505 156 H HA 0.378 4.916 4.556 -0.030 0.000 0.286 156 H C 1.634 176.898 175.328 -0.106 0.000 1.072 156 H CA 0.102 56.095 56.048 -0.093 0.000 1.141 156 H CB 0.045 29.733 29.762 -0.125 0.000 1.550 156 H HN 0.570 nan 8.280 nan 0.000 0.547 157 G N 1.580 110.364 108.800 -0.026 0.000 2.153 157 G HA2 -0.311 3.626 3.960 -0.038 0.000 0.252 157 G HA3 -0.311 3.626 3.960 -0.038 0.000 0.252 157 G C 0.336 175.189 174.900 -0.078 0.000 0.994 157 G CA 0.142 45.220 45.100 -0.036 0.000 0.698 157 G HN 0.316 nan 8.290 nan 0.000 0.521 158 M N 1.327 120.821 119.600 -0.176 0.000 2.589 158 M HA 0.296 4.753 4.480 -0.038 0.000 0.340 158 M C 0.064 176.259 176.300 -0.175 0.000 1.308 158 M CA -0.154 54.855 55.300 -0.484 0.000 1.332 158 M CB 0.159 32.114 32.600 -1.076 0.000 1.219 158 M HN 0.235 nan 8.290 nan 0.000 0.467 159 N N 2.119 120.859 118.700 0.066 0.000 2.455 159 N HA 0.520 5.237 4.740 -0.038 0.000 0.280 159 N C -0.876 174.778 175.510 0.240 0.000 1.055 159 N CA -0.511 52.618 53.050 0.132 0.000 0.961 159 N CB 1.403 39.928 38.487 0.063 0.000 1.121 159 N HN 0.467 nan 8.380 nan 0.000 0.476 160 L N 0.861 122.180 121.223 0.160 0.000 2.456 160 L HA 0.401 4.718 4.340 -0.038 0.000 0.257 160 L C 1.488 178.262 176.870 -0.161 0.000 1.162 160 L CA -0.558 54.263 54.840 -0.032 0.000 0.808 160 L CB 0.473 42.428 42.059 -0.173 0.000 1.136 160 L HN 0.568 nan 8.230 nan 0.000 0.466 161 G N -0.432 108.181 108.800 -0.312 0.000 2.634 161 G HA2 0.198 4.135 3.960 -0.038 0.000 0.255 161 G HA3 0.198 4.135 3.960 -0.038 0.000 0.255 161 G C 0.790 175.503 174.900 -0.313 0.000 1.205 161 G CA 0.122 45.057 45.100 -0.276 0.000 0.884 161 G HN 0.756 nan 8.290 nan 0.000 0.549 162 S N -0.993 114.610 115.700 -0.161 0.000 2.528 162 S HA 0.035 4.482 4.470 -0.038 0.000 0.219 162 S C 0.816 175.414 174.600 -0.004 0.000 0.985 162 S CA 0.029 58.205 58.200 -0.039 0.000 0.914 162 S CB 0.044 63.248 63.200 0.007 0.000 0.776 162 S HN 0.473 nan 8.310 nan 0.000 0.526 163 N N 0.735 119.363 118.700 -0.121 0.000 2.476 163 N HA 0.309 5.026 4.740 -0.038 0.000 0.257 163 N C -2.059 173.377 175.510 -0.123 0.000 0.970 163 N CA -0.656 52.368 53.050 -0.043 0.000 0.938 163 N CB 0.512 38.963 38.487 -0.059 0.000 1.144 163 N HN 0.301 nan 8.380 nan 0.000 0.500 164 W N 3.338 124.613 121.300 -0.043 0.000 2.335 164 W HA 0.612 5.249 4.660 -0.038 0.000 0.306 164 W C 0.712 177.183 176.519 -0.079 0.000 1.216 164 W CA -0.374 56.944 57.345 -0.044 0.000 1.237 164 W CB 0.823 30.267 29.460 -0.028 0.000 1.243 164 W HN 0.536 nan 8.180 nan 0.000 0.493 165 A N 3.843 126.673 122.820 0.016 0.000 2.829 165 A HA 0.608 4.905 4.320 -0.038 0.000 0.248 165 A C -0.686 176.829 177.584 -0.115 0.000 1.654 165 A CA -0.443 51.516 52.037 -0.131 0.000 0.860 165 A CB -0.443 18.341 19.000 -0.360 0.000 1.696 165 A HN 0.610 nan 8.150 nan 0.000 0.576 166 Y N -1.335 118.835 120.300 -0.216 0.000 2.296 166 Y HA 0.520 5.047 4.550 -0.039 0.000 0.343 166 Y C 0.116 175.944 175.900 -0.120 0.000 1.292 166 Y CA -0.309 57.598 58.100 -0.323 0.000 1.490 166 Y CB 0.343 38.249 38.460 -0.922 0.000 1.359 166 Y HN 0.669 nan 8.280 nan 0.000 0.599 167 Q N 2.129 122.083 119.800 0.257 0.000 2.334 167 Q HA 0.598 4.915 4.340 -0.038 0.000 0.249 167 Q C -2.112 174.092 176.000 0.339 0.000 0.909 167 Q CA -0.775 55.158 55.803 0.216 0.000 0.823 167 Q CB 1.895 30.762 28.738 0.215 0.000 1.353 167 Q HN 0.950 nan 8.270 nan 0.000 0.433 168 V N 0.805 120.867 119.914 0.247 0.000 3.040 168 V HA 0.739 4.837 4.120 -0.038 0.000 0.312 168 V C -0.979 175.205 176.094 0.149 0.000 1.115 168 V CA -1.189 61.236 62.300 0.208 0.000 0.998 168 V CB 2.098 34.004 31.823 0.139 0.000 1.042 168 V HN 0.872 nan 8.190 nan 0.000 0.433 169 M N 3.456 123.129 119.600 0.121 0.000 2.063 169 M HA 0.826 5.283 4.480 -0.038 0.000 0.348 169 M C -0.176 176.170 176.300 0.077 0.000 1.180 169 M CA -0.204 55.129 55.300 0.055 0.000 1.059 169 M CB 0.026 32.640 32.600 0.023 0.000 1.544 169 M HN 1.282 nan 8.290 nan 0.000 0.447 170 A N 3.247 126.082 122.820 0.026 0.000 2.356 170 A HA 0.863 5.160 4.320 -0.038 0.000 0.323 170 A C -0.599 176.996 177.584 0.018 0.000 1.119 170 A CA -0.675 51.365 52.037 0.005 0.000 0.790 170 A CB 1.049 19.999 19.000 -0.083 0.000 1.273 170 A HN 0.668 nan 8.150 nan 0.000 0.452 171 T N 1.606 116.199 114.554 0.064 0.000 2.756 171 T HA 0.618 4.946 4.350 -0.038 0.000 0.290 171 T C -0.065 174.503 174.700 -0.219 0.000 0.985 171 T CA 0.161 62.281 62.100 0.035 0.000 0.955 171 T CB 1.034 70.053 68.868 0.252 0.000 0.930 171 T HN 1.097 nan 8.240 nan 0.000 0.451 172 A N 2.685 125.292 122.820 -0.355 0.000 2.350 172 A HA 0.961 5.258 4.320 -0.038 0.000 0.324 172 A C 0.143 176.958 177.584 -1.282 0.000 1.118 172 A CA -0.761 50.772 52.037 -0.839 0.000 0.783 172 A CB 1.567 20.325 19.000 -0.402 0.000 1.236 172 A HN 0.976 nan 8.150 nan 0.000 0.457 173 G N -0.328 107.097 108.800 -2.292 0.000 2.659 173 G HA2 0.622 4.559 3.960 -0.038 0.000 0.296 173 G HA3 0.622 4.559 3.960 -0.038 0.000 0.296 173 G C -1.893 172.122 174.900 -1.474 0.000 1.369 173 G CA -0.405 43.725 45.100 -1.618 0.000 0.937 173 G HN 0.594 nan 8.290 nan 0.000 0.485 174 Y N -0.055 120.152 120.300 -0.154 0.000 2.301 174 Y HA 0.384 4.915 4.550 -0.031 0.000 0.325 174 Y C 0.064 176.007 175.900 0.072 0.000 1.103 174 Y CA -0.974 57.101 58.100 -0.041 0.000 1.182 174 Y CB 2.105 40.507 38.460 -0.097 0.000 1.139 174 Y HN 0.600 nan 8.280 nan 0.000 0.443 175 Q N 0.457 120.383 119.800 0.211 0.000 2.439 175 Q HA -0.200 4.117 4.340 -0.038 0.000 0.325 175 Q C -0.173 175.955 176.000 0.214 0.000 1.372 175 Q CA 1.273 57.187 55.803 0.185 0.000 0.909 175 Q CB -1.278 27.542 28.738 0.135 0.000 1.167 175 Q HN 0.758 nan 8.270 nan 0.000 0.418 176 S N -3.174 112.715 115.700 0.315 0.000 2.794 176 S HA 0.915 5.363 4.470 -0.038 0.000 0.299 176 S C -0.269 174.561 174.600 0.383 0.000 1.179 176 S CA -0.393 58.019 58.200 0.353 0.000 0.838 176 S CB 2.475 65.949 63.200 0.457 0.000 1.206 176 S HN 0.098 nan 8.310 nan 0.000 0.523 177 S N -1.439 114.320 115.700 0.098 0.000 2.661 177 S HA 1.033 5.480 4.470 -0.038 0.000 0.285 177 S C -0.061 173.841 174.600 -1.163 0.000 1.138 177 S CA -0.179 57.747 58.200 -0.457 0.000 0.855 177 S CB 1.393 64.432 63.200 -0.269 0.000 1.136 177 S HN 1.764 nan 8.310 nan 0.000 0.484 178 G N 0.389 108.136 108.800 -1.754 0.000 2.343 178 G HA2 0.450 4.387 3.960 -0.038 0.000 0.289 178 G HA3 0.450 4.387 3.960 -0.038 0.000 0.289 178 G C -1.592 172.457 174.900 -1.418 0.000 1.295 178 G CA -0.170 43.938 45.100 -1.653 0.000 0.869 178 G HN 0.839 nan 8.290 nan 0.000 0.522 179 S N -1.134 114.101 115.700 -0.775 0.000 2.540 179 S HA 0.877 5.325 4.470 -0.038 0.000 0.275 179 S C -0.364 174.384 174.600 0.247 0.000 1.123 179 S CA 0.552 58.671 58.200 -0.135 0.000 0.907 179 S CB 1.426 64.566 63.200 -0.100 0.000 1.081 179 S HN 2.153 nan 8.310 nan 0.000 0.476 180 S N 2.622 118.601 115.700 0.465 0.000 2.556 180 S HA 0.699 5.146 4.470 -0.038 0.000 0.271 180 S C -1.247 173.506 174.600 0.254 0.000 1.135 180 S CA -0.899 57.590 58.200 0.482 0.000 0.858 180 S CB 1.533 65.171 63.200 0.730 0.000 1.114 180 S HN 0.780 nan 8.310 nan 0.000 0.468 181 N N 0.518 119.310 118.700 0.153 0.000 2.519 181 N HA 0.608 5.325 4.740 -0.038 0.000 0.291 181 N C -2.006 173.475 175.510 -0.048 0.000 1.107 181 N CA -0.448 52.610 53.050 0.013 0.000 0.904 181 N CB 1.787 40.310 38.487 0.060 0.000 1.500 181 N HN 0.611 nan 8.380 nan 0.000 0.510 182 V N 1.688 121.426 119.914 -0.293 0.000 2.760 182 V HA 0.574 4.671 4.120 -0.038 0.000 0.309 182 V C -0.428 175.615 176.094 -0.085 0.000 1.077 182 V CA -0.613 61.569 62.300 -0.197 0.000 0.910 182 V CB 2.049 33.660 31.823 -0.354 0.000 1.008 182 V HN 0.622 nan 8.190 nan 0.000 0.424 183 T N 3.403 118.067 114.554 0.184 0.000 2.807 183 T HA 0.713 5.040 4.350 -0.038 0.000 0.279 183 T C -0.576 174.434 174.700 0.515 0.000 0.993 183 T CA -0.458 61.834 62.100 0.321 0.000 0.970 183 T CB 1.723 70.774 68.868 0.306 0.000 0.950 183 T HN 0.415 nan 8.240 nan 0.000 0.441 184 V N 3.894 124.100 119.914 0.487 0.000 2.604 184 V HA 0.856 4.953 4.120 -0.038 0.000 0.305 184 V C -0.824 175.589 176.094 0.532 0.000 1.043 184 V CA -0.938 61.604 62.300 0.405 0.000 0.888 184 V CB 1.434 33.394 31.823 0.228 0.000 0.995 184 V HN 1.071 nan 8.190 nan 0.000 0.429 185 W N 0.000 121.460 121.300 0.266 0.000 2.388 185 W HA 0.000 4.638 4.660 -0.036 0.000 0.303 185 W CA 0.000 57.528 57.345 0.306 0.000 1.226 185 W CB 0.000 29.579 29.460 0.198 0.000 1.126 185 W HN 0.000 nan 8.180 nan 0.000 0.535