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 2asn_1_X DATA FIRST_RESID 1 DATA SEQUENCE AcSTNISPKQ GLDKAKYFSG KWYVTHFLDK DPQVTDQYcS SFTPRESDGT DATA SEQUENCE VKEALYHYNA NKKTSFYNIG EGKLESSGLQ YTAKYKTVDK KKAVLKEADE DATA SEQUENCE KNSYTLTVLE ADDSSALVHI cLREGSKDLG DLYTVLTHQK DAEPSAKVKS DATA SEQUENCE AVTQAGLQLS QFVGTKDLGc QYDDQFTSL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.595 177.584 0.018 0.000 1.274 1 A CA 0.000 52.043 52.037 0.010 0.000 0.836 1 A CB 0.000 19.006 19.000 0.010 0.000 0.831 2 c N 1.246 119.859 118.600 0.022 0.000 2.689 2 c HA 0.482 5.052 4.570 -0.000 0.000 0.409 2 c C 1.460 175.577 174.090 0.045 0.000 1.293 2 c CA 0.096 56.454 56.329 0.048 0.000 2.136 2 c CB 0.170 42.718 42.510 0.063 0.000 2.719 2 c HN 0.808 nan 8.230 nan 0.000 0.644 3 S N 1.582 117.321 115.700 0.065 0.000 2.549 3 S HA 0.107 4.577 4.470 -0.000 0.000 0.286 3 S C 1.370 175.930 174.600 -0.066 0.000 1.314 3 S CA 0.139 58.341 58.200 0.003 0.000 1.062 3 S CB 0.890 64.091 63.200 0.001 0.000 0.865 3 S HN 0.963 nan 8.310 nan 0.000 0.498 4 T N -0.736 113.794 114.554 -0.039 0.000 2.939 4 T HA 0.016 4.366 4.350 -0.000 0.000 0.254 4 T C 0.778 175.441 174.700 -0.061 0.000 1.041 4 T CA 0.314 62.389 62.100 -0.042 0.000 1.142 4 T CB -0.290 68.567 68.868 -0.018 0.000 0.874 4 T HN 0.578 nan 8.240 nan 0.000 0.452 5 N N 1.789 120.457 118.700 -0.053 0.000 3.050 5 N HA 0.153 4.893 4.740 -0.000 0.000 0.289 5 N C -1.081 174.383 175.510 -0.077 0.000 1.209 5 N CA -0.161 52.861 53.050 -0.047 0.000 1.154 5 N CB -0.115 38.360 38.487 -0.021 0.000 1.444 5 N HN 0.320 nan 8.380 nan 0.000 0.529 6 I N 2.079 122.579 120.570 -0.115 0.000 2.439 6 I HA 0.190 4.360 4.170 -0.000 0.000 0.283 6 I C -0.228 175.838 176.117 -0.085 0.000 1.023 6 I CA -0.524 60.682 61.300 -0.156 0.000 1.100 6 I CB 1.029 38.813 38.000 -0.359 0.000 1.238 6 I HN 0.201 nan 8.210 nan 0.000 0.445 7 S N 7.155 122.823 115.700 -0.054 0.000 2.564 7 S HA 0.807 5.277 4.470 -0.000 0.000 0.274 7 S C -3.049 171.536 174.600 -0.026 0.000 1.124 7 S CA -1.390 56.790 58.200 -0.032 0.000 0.869 7 S CB 2.558 65.746 63.200 -0.020 0.000 1.105 7 S HN 0.343 nan 8.310 nan 0.000 0.472 8 P HA 0.241 nan 4.420 nan 0.000 0.275 8 P C -0.879 176.413 177.300 -0.013 0.000 1.228 8 P CA -0.447 62.639 63.100 -0.024 0.000 0.786 8 P CB 0.476 32.168 31.700 -0.013 0.000 0.927 9 K N 2.616 123.005 120.400 -0.018 0.000 2.416 9 K HA 0.023 4.343 4.320 -0.000 0.000 0.283 9 K C 0.306 176.908 176.600 0.004 0.000 1.037 9 K CA -0.157 56.126 56.287 -0.006 0.000 0.995 9 K CB 0.236 32.731 32.500 -0.009 0.000 0.938 9 K HN 0.341 nan 8.250 nan 0.000 0.475 10 Q N 1.737 121.543 119.800 0.010 0.000 2.259 10 Q HA 0.209 4.549 4.340 -0.000 0.000 0.246 10 Q C 0.875 176.889 176.000 0.023 0.000 0.920 10 Q CA 0.776 56.591 55.803 0.019 0.000 0.895 10 Q CB 1.574 30.322 28.738 0.017 0.000 1.220 10 Q HN 1.005 nan 8.270 nan 0.000 0.439 11 G N 1.107 109.925 108.800 0.031 0.000 2.195 11 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.246 11 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.246 11 G C 0.103 175.029 174.900 0.043 0.000 0.984 11 G CA -0.149 44.972 45.100 0.035 0.000 0.633 11 G HN 0.444 nan 8.290 nan 0.000 0.525 12 L N 1.496 122.745 121.223 0.044 0.000 2.499 12 L HA 0.246 4.586 4.340 -0.000 0.000 0.273 12 L C 0.413 177.331 176.870 0.081 0.000 1.195 12 L CA -0.265 54.608 54.840 0.054 0.000 0.882 12 L CB 0.539 42.620 42.059 0.036 0.000 1.133 12 L HN 0.162 nan 8.230 nan 0.000 0.483 13 D N 3.554 124.010 120.400 0.094 0.000 2.338 13 D HA 0.007 4.647 4.640 -0.000 0.000 0.255 13 D C 1.057 177.453 176.300 0.160 0.000 1.237 13 D CA -0.249 53.821 54.000 0.116 0.000 0.883 13 D CB 1.084 41.946 40.800 0.104 0.000 1.087 13 D HN 0.523 nan 8.370 nan 0.000 0.485 14 K N 3.114 123.634 120.400 0.200 0.000 2.280 14 K HA -0.100 4.220 4.320 -0.000 0.000 0.202 14 K C 1.433 178.244 176.600 0.353 0.000 1.047 14 K CA 1.042 57.514 56.287 0.308 0.000 0.942 14 K CB 0.006 32.769 32.500 0.437 0.000 0.739 14 K HN 0.226 nan 8.250 nan 0.000 0.457 15 A N 1.761 124.731 122.820 0.250 0.000 2.067 15 A HA -0.079 4.241 4.320 -0.000 0.000 0.219 15 A C 1.735 179.434 177.584 0.191 0.000 1.158 15 A CA 1.134 53.299 52.037 0.213 0.000 0.661 15 A CB -0.236 18.846 19.000 0.136 0.000 0.801 15 A HN 0.371 nan 8.150 nan 0.000 0.452 16 K N -2.098 118.426 120.400 0.206 0.000 2.186 16 K HA -0.019 4.301 4.320 -0.000 0.000 0.202 16 K C 1.853 178.669 176.600 0.359 0.000 1.052 16 K CA 1.114 57.545 56.287 0.239 0.000 0.965 16 K CB -0.208 32.425 32.500 0.222 0.000 0.746 16 K HN 0.566 nan 8.250 nan 0.000 0.457 17 Y N 0.647 121.052 120.300 0.175 0.000 2.184 17 Y HA -0.051 4.499 4.550 -0.000 0.000 0.290 17 Y C 0.486 176.461 175.900 0.126 0.000 1.129 17 Y CA 0.932 59.111 58.100 0.131 0.000 1.144 17 Y CB 0.073 38.376 38.460 -0.261 0.000 0.995 17 Y HN -0.180 nan 8.280 nan 0.000 0.513 18 F N 1.253 121.293 119.950 0.150 0.000 2.640 18 F HA 0.333 4.860 4.527 -0.000 0.000 0.354 18 F C 0.282 176.045 175.800 -0.062 0.000 1.213 18 F CA -0.075 57.919 58.000 -0.010 0.000 1.314 18 F CB -0.130 38.915 39.000 0.075 0.000 1.679 18 F HN -0.159 nan 8.300 nan 0.000 0.622 19 S N 0.497 116.162 115.700 -0.058 0.000 2.572 19 S HA 0.665 5.135 4.470 -0.000 0.000 0.274 19 S C 0.275 174.591 174.600 -0.472 0.000 1.150 19 S CA 0.021 58.109 58.200 -0.187 0.000 0.944 19 S CB 0.888 64.029 63.200 -0.098 0.000 1.071 19 S HN 0.963 nan 8.310 nan 0.000 0.479 20 G N 4.913 113.427 108.800 -0.477 0.000 2.614 20 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.303 20 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.303 20 G C -0.573 174.026 174.900 -0.501 0.000 1.270 20 G CA 0.894 45.658 45.100 -0.560 0.000 0.988 20 G HN 1.123 nan 8.290 nan 0.000 0.551 21 K N -1.475 118.623 120.400 -0.504 0.000 2.444 21 K HA 0.672 4.992 4.320 -0.000 0.000 0.252 21 K C -1.528 174.711 176.600 -0.601 0.000 0.993 21 K CA -1.073 54.895 56.287 -0.532 0.000 0.847 21 K CB 1.943 34.195 32.500 -0.412 0.000 1.340 21 K HN 0.527 nan 8.250 nan 0.000 0.446 22 W N 0.630 121.654 121.300 -0.459 0.000 2.666 22 W HA 0.421 5.081 4.660 -0.000 0.000 0.334 22 W C -0.962 175.323 176.519 -0.391 0.000 1.051 22 W CA -0.690 56.431 57.345 -0.374 0.000 1.224 22 W CB 1.338 30.460 29.460 -0.562 0.000 1.405 22 W HN 0.423 nan 8.180 nan 0.000 0.513 23 Y N 1.431 121.842 120.300 0.185 0.000 2.393 23 Y HA 0.478 5.028 4.550 -0.000 0.000 0.341 23 Y C 0.141 176.165 175.900 0.207 0.000 0.988 23 Y CA -1.430 56.729 58.100 0.098 0.000 1.078 23 Y CB 1.193 39.576 38.460 -0.129 0.000 1.203 23 Y HN -0.053 nan 8.280 nan 0.000 0.453 24 V N 2.883 123.029 119.914 0.386 0.000 2.427 24 V HA 0.013 4.133 4.120 -0.000 0.000 0.268 24 V C 0.887 177.166 176.094 0.307 0.000 1.046 24 V CA 0.387 62.892 62.300 0.341 0.000 0.970 24 V CB 0.639 32.653 31.823 0.318 0.000 1.001 24 V HN 1.087 nan 8.190 nan 0.000 0.476 25 T N 1.212 115.912 114.554 0.245 0.000 3.035 25 T HA 0.096 4.446 4.350 -0.000 0.000 0.259 25 T C 0.432 174.994 174.700 -0.229 0.000 1.078 25 T CA 0.524 62.655 62.100 0.052 0.000 1.132 25 T CB -0.035 68.884 68.868 0.085 0.000 0.900 25 T HN 0.700 nan 8.240 nan 0.000 0.480 26 H N 0.431 119.644 119.070 0.239 0.000 2.954 26 H HA 0.564 5.120 4.556 -0.000 0.000 0.361 26 H C -1.304 174.336 175.328 0.520 0.000 1.122 26 H CA -1.422 54.790 56.048 0.275 0.000 1.217 26 H CB 1.339 31.174 29.762 0.122 0.000 1.776 26 H HN 0.372 nan 8.280 nan 0.000 0.533 27 F N 1.134 121.373 119.950 0.481 0.000 2.588 27 F HA 0.695 5.222 4.527 -0.000 0.000 0.314 27 F C -1.871 173.914 175.800 -0.025 0.000 1.069 27 F CA -1.431 56.742 58.000 0.288 0.000 0.931 27 F CB 1.340 40.425 39.000 0.142 0.000 1.260 27 F HN 0.383 nan 8.300 nan 0.000 0.465 28 L N 3.350 124.483 121.223 -0.151 0.000 2.377 28 L HA 0.490 4.830 4.340 -0.000 0.000 0.270 28 L C -1.540 175.328 176.870 -0.003 0.000 0.991 28 L CA -0.109 54.478 54.840 -0.421 0.000 0.851 28 L CB 0.996 42.386 42.059 -1.113 0.000 1.218 28 L HN 0.782 nan 8.230 nan 0.000 0.420 29 D N 3.795 124.261 120.400 0.110 0.000 2.414 29 D HA 0.189 4.829 4.640 -0.000 0.000 0.232 29 D C 0.723 177.056 176.300 0.055 0.000 1.070 29 D CA -0.199 53.865 54.000 0.106 0.000 0.839 29 D CB 1.569 42.474 40.800 0.177 0.000 1.079 29 D HN 0.559 nan 8.370 nan 0.000 0.521 30 K N 1.983 122.405 120.400 0.038 0.000 2.103 30 K HA -0.147 4.173 4.320 -0.000 0.000 0.207 30 K C 0.022 176.637 176.600 0.026 0.000 1.048 30 K CA 1.041 57.347 56.287 0.032 0.000 0.930 30 K CB 0.305 32.831 32.500 0.044 0.000 0.716 30 K HN 0.395 nan 8.250 nan 0.000 0.444 31 D N -0.311 120.104 120.400 0.025 0.000 2.584 31 D HA 0.139 4.779 4.640 -0.000 0.000 0.238 31 D C -2.831 173.480 176.300 0.018 0.000 1.302 31 D CA -1.563 52.448 54.000 0.019 0.000 0.884 31 D CB 1.093 41.900 40.800 0.012 0.000 1.456 31 D HN -0.134 nan 8.370 nan 0.000 0.528 32 P HA 0.225 nan 4.420 nan 0.000 0.273 32 P C 0.806 178.121 177.300 0.025 0.000 1.428 32 P CA -0.093 63.031 63.100 0.039 0.000 0.995 32 P CB 0.694 32.441 31.700 0.078 0.000 1.286 33 Q N 0.890 120.694 119.800 0.007 0.000 2.308 33 Q HA -0.091 4.249 4.340 -0.000 0.000 0.209 33 Q C 1.035 177.041 176.000 0.010 0.000 0.985 33 Q CA 0.954 56.758 55.803 0.002 0.000 0.881 33 Q CB -0.171 28.558 28.738 -0.014 0.000 0.917 33 Q HN 0.448 nan 8.270 nan 0.000 0.443 34 V N -3.733 116.195 119.914 0.024 0.000 3.103 34 V HA 0.397 4.517 4.120 -0.000 0.000 0.318 34 V C 0.742 176.872 176.094 0.060 0.000 1.114 34 V CA -0.200 62.125 62.300 0.042 0.000 1.020 34 V CB 1.744 33.606 31.823 0.065 0.000 1.085 34 V HN 0.102 nan 8.190 nan 0.000 0.446 35 T N -2.740 111.846 114.554 0.053 0.000 3.023 35 T HA 0.231 4.581 4.350 -0.000 0.000 0.253 35 T C 0.219 174.956 174.700 0.062 0.000 1.038 35 T CA -0.032 62.103 62.100 0.058 0.000 0.962 35 T CB -0.382 68.506 68.868 0.033 0.000 1.018 35 T HN 0.695 nan 8.240 nan 0.000 0.521 36 D N 3.045 123.477 120.400 0.053 0.000 2.455 36 D HA 0.168 4.808 4.640 -0.000 0.000 0.241 36 D C 0.145 176.483 176.300 0.063 0.000 1.138 36 D CA 0.431 54.426 54.000 -0.008 0.000 0.877 36 D CB 0.619 41.372 40.800 -0.079 0.000 1.187 36 D HN 0.463 nan 8.370 nan 0.000 0.451 37 Q N 1.403 121.197 119.800 -0.010 0.000 2.282 37 Q HA 0.432 4.772 4.340 -0.000 0.000 0.260 37 Q C -0.900 175.052 176.000 -0.080 0.000 0.964 37 Q CA -0.707 55.180 55.803 0.142 0.000 0.880 37 Q CB 1.621 30.499 28.738 0.235 0.000 1.286 37 Q HN 0.419 nan 8.270 nan 0.000 0.445 38 Y N -0.215 120.037 120.300 -0.080 0.000 2.524 38 Y HA 0.383 4.933 4.550 -0.000 0.000 0.344 38 Y C -0.152 175.716 175.900 -0.053 0.000 1.012 38 Y CA -0.741 57.279 58.100 -0.134 0.000 1.068 38 Y CB 1.560 39.886 38.460 -0.222 0.000 1.249 38 Y HN 0.631 nan 8.280 nan 0.000 0.468 39 c N 0.861 119.567 118.600 0.177 0.000 2.358 39 c HA 0.834 5.404 4.570 -0.000 0.000 0.354 39 c C 0.114 174.283 174.090 0.132 0.000 1.183 39 c CA -0.704 55.744 56.329 0.198 0.000 2.150 39 c CB 1.246 43.839 42.510 0.137 0.000 2.361 39 c HN 0.777 nan 8.230 nan 0.000 0.535 40 S N 0.478 116.327 115.700 0.249 0.000 2.537 40 S HA 0.760 5.230 4.470 -0.000 0.000 0.270 40 S C -1.231 173.607 174.600 0.397 0.000 1.142 40 S CA -0.219 58.073 58.200 0.153 0.000 0.870 40 S CB 1.726 64.775 63.200 -0.252 0.000 1.112 40 S HN 0.987 nan 8.310 nan 0.000 0.466 41 S N 2.202 118.135 115.700 0.388 0.000 2.541 41 S HA 0.912 5.381 4.470 -0.000 0.000 0.271 41 S C -1.700 173.108 174.600 0.346 0.000 1.133 41 S CA -0.631 57.694 58.200 0.208 0.000 0.876 41 S CB 0.914 64.026 63.200 -0.146 0.000 1.105 41 S HN 1.129 nan 8.310 nan 0.000 0.470 42 F N -0.045 119.928 119.950 0.038 0.000 2.713 42 F HA 0.750 5.277 4.527 0.000 0.000 0.311 42 F C -1.051 174.806 175.800 0.095 0.000 1.141 42 F CA -0.727 57.347 58.000 0.124 0.000 0.939 42 F CB 1.345 40.448 39.000 0.172 0.000 1.325 42 F HN 0.319 nan 8.300 nan 0.000 0.453 43 T N 3.422 118.025 114.554 0.082 0.000 3.064 43 T HA 0.427 4.777 4.350 -0.000 0.000 0.367 43 T C -3.017 171.738 174.700 0.091 0.000 1.202 43 T CA -1.085 60.975 62.100 -0.066 0.000 1.133 43 T CB 1.039 69.868 68.868 -0.065 0.000 1.074 43 T HN 0.448 nan 8.240 nan 0.000 0.519 44 P HA 0.530 nan 4.420 nan 0.000 0.292 44 P C -0.688 176.804 177.300 0.321 0.000 1.287 44 P CA -0.819 62.487 63.100 0.343 0.000 0.800 44 P CB 1.263 33.235 31.700 0.455 0.000 0.945 45 R N 1.760 122.375 120.500 0.192 0.000 2.795 45 R HA 0.585 4.925 4.340 -0.000 0.000 0.275 45 R C -0.324 175.751 176.300 -0.375 0.000 0.981 45 R CA -0.683 55.398 56.100 -0.032 0.000 0.917 45 R CB 2.217 32.490 30.300 -0.045 0.000 1.202 45 R HN 0.534 nan 8.270 nan 0.000 0.469 46 E N 0.811 120.651 120.200 -0.600 0.000 2.314 46 E HA 0.375 4.725 4.350 -0.000 0.000 0.272 46 E C -1.646 174.740 176.600 -0.356 0.000 0.884 46 E CA -0.233 55.744 56.400 -0.705 0.000 0.753 46 E CB 2.240 31.084 29.700 -1.426 0.000 1.213 46 E HN 0.437 nan 8.360 nan 0.000 0.432 47 S N 3.758 119.311 115.700 -0.244 0.000 2.689 47 S HA 0.344 4.814 4.470 -0.000 0.000 0.274 47 S C -1.142 173.393 174.600 -0.108 0.000 1.176 47 S CA -0.359 57.755 58.200 -0.143 0.000 1.014 47 S CB 0.394 63.531 63.200 -0.106 0.000 1.071 47 S HN 0.580 nan 8.310 nan 0.000 0.478 48 D N 3.400 123.752 120.400 -0.081 0.000 2.870 48 D HA -0.156 4.484 4.640 -0.000 0.000 0.228 48 D C 1.013 177.282 176.300 -0.050 0.000 1.147 48 D CA 2.213 56.182 54.000 -0.052 0.000 0.757 48 D CB -1.494 39.283 40.800 -0.039 0.000 1.091 48 D HN 1.586 nan 8.370 nan 0.000 0.429 49 G N -1.789 106.970 108.800 -0.068 0.000 2.176 49 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.253 49 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.253 49 G C 0.448 175.304 174.900 -0.073 0.000 0.979 49 G CA 0.531 45.601 45.100 -0.049 0.000 0.641 49 G HN 0.532 nan 8.290 nan 0.000 0.530 50 T N 1.129 115.620 114.554 -0.106 0.000 2.767 50 T HA 0.574 4.924 4.350 -0.000 0.000 0.284 50 T C 0.230 174.814 174.700 -0.193 0.000 0.973 50 T CA -0.309 61.725 62.100 -0.110 0.000 0.996 50 T CB 2.401 71.227 68.868 -0.071 0.000 0.927 50 T HN 0.394 nan 8.240 nan 0.000 0.456 51 V N 3.997 123.780 119.914 -0.219 0.000 2.481 51 V HA 0.567 4.687 4.120 -0.000 0.000 0.286 51 V C 0.038 176.065 176.094 -0.113 0.000 1.042 51 V CA -0.685 61.441 62.300 -0.289 0.000 0.928 51 V CB 1.661 33.142 31.823 -0.569 0.000 0.986 51 V HN 0.632 nan 8.190 nan 0.000 0.462 52 K N 3.631 124.002 120.400 -0.049 0.000 2.443 52 K HA 0.579 4.899 4.320 -0.000 0.000 0.252 52 K C -0.934 175.746 176.600 0.134 0.000 0.933 52 K CA -0.475 55.842 56.287 0.050 0.000 0.792 52 K CB 1.591 34.100 32.500 0.014 0.000 1.185 52 K HN 0.907 nan 8.250 nan 0.000 0.425 53 E N 2.356 122.695 120.200 0.232 0.000 2.287 53 E HA 0.557 4.907 4.350 -0.000 0.000 0.274 53 E C -1.283 175.513 176.600 0.326 0.000 0.896 53 E CA -1.200 55.394 56.400 0.323 0.000 0.788 53 E CB 1.579 31.597 29.700 0.531 0.000 1.244 53 E HN 0.483 nan 8.360 nan 0.000 0.408 54 A N 3.619 126.589 122.820 0.250 0.000 2.450 54 A HA 0.452 4.772 4.320 -0.000 0.000 0.255 54 A C -0.634 177.240 177.584 0.484 0.000 1.096 54 A CA -0.436 51.769 52.037 0.279 0.000 0.778 54 A CB 0.350 19.323 19.000 -0.045 0.000 1.031 54 A HN 0.542 nan 8.150 nan 0.000 0.494 55 L N 3.056 124.656 121.223 0.629 0.000 2.410 55 L HA 0.692 5.032 4.340 -0.000 0.000 0.270 55 L C -1.238 175.920 176.870 0.480 0.000 0.983 55 L CA -0.558 54.576 54.840 0.489 0.000 0.822 55 L CB 1.676 43.903 42.059 0.279 0.000 1.285 55 L HN 0.654 nan 8.230 nan 0.000 0.409 56 Y N 3.548 123.941 120.300 0.155 0.000 2.425 56 Y HA 0.676 5.226 4.550 0.000 0.000 0.344 56 Y C -1.332 174.416 175.900 -0.254 0.000 0.969 56 Y CA -0.430 57.617 58.100 -0.088 0.000 1.052 56 Y CB 1.332 39.813 38.460 0.036 0.000 1.215 56 Y HN 0.793 nan 8.280 nan 0.000 0.451 57 H N 4.672 123.066 119.070 -1.127 0.000 2.538 57 H HA 0.325 4.881 4.556 0.000 0.000 0.353 57 H C -1.911 172.720 175.328 -1.163 0.000 1.109 57 H CA -0.686 54.724 56.048 -1.063 0.000 1.192 57 H CB 1.528 30.332 29.762 -1.597 0.000 1.555 57 H HN 0.659 nan 8.280 nan 0.000 0.518 58 Y N 2.963 122.893 120.300 -0.616 0.000 2.328 58 Y HA 0.255 4.805 4.550 0.000 0.000 0.333 58 Y C -0.520 175.175 175.900 -0.342 0.000 0.958 58 Y CA -0.984 56.842 58.100 -0.458 0.000 1.167 58 Y CB 0.873 39.147 38.460 -0.309 0.000 1.151 58 Y HN 0.617 nan 8.280 nan 0.000 0.470 59 N N 4.719 122.888 118.700 -0.886 0.000 2.405 59 N HA 0.106 4.846 4.740 -0.000 0.000 0.260 59 N C 0.514 175.373 175.510 -1.086 0.000 1.152 59 N CA 0.742 53.070 53.050 -1.204 0.000 0.948 59 N CB 1.526 39.497 38.487 -0.860 0.000 1.111 59 N HN 0.935 nan 8.380 nan 0.000 0.485 60 A N 4.380 126.775 122.820 -0.709 0.000 2.014 60 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 60 A C 1.738 179.153 177.584 -0.282 0.000 1.163 60 A CA 0.997 52.812 52.037 -0.371 0.000 0.652 60 A CB -0.139 18.832 19.000 -0.048 0.000 0.808 60 A HN 0.715 nan 8.150 nan 0.000 0.449 61 N N 0.011 118.527 118.700 -0.308 0.000 2.135 61 N HA -0.055 4.685 4.740 -0.000 0.000 0.186 61 N C 1.478 176.866 175.510 -0.204 0.000 1.027 61 N CA 1.240 54.171 53.050 -0.199 0.000 0.849 61 N CB -0.055 38.334 38.487 -0.164 0.000 1.002 61 N HN 0.206 nan 8.380 nan 0.000 0.425 62 K N 0.762 120.994 120.400 -0.279 0.000 2.361 62 K HA 0.158 4.478 4.320 -0.000 0.000 0.196 62 K C -0.244 176.218 176.600 -0.229 0.000 1.039 62 K CA 0.186 56.345 56.287 -0.213 0.000 1.001 62 K CB 0.323 32.706 32.500 -0.196 0.000 0.795 62 K HN 0.183 nan 8.250 nan 0.000 0.495 63 K N 1.602 121.761 120.400 -0.402 0.000 3.162 63 K HA -0.131 4.189 4.320 -0.000 0.000 0.268 63 K C -0.356 176.087 176.600 -0.262 0.000 1.062 63 K CA 0.894 56.945 56.287 -0.394 0.000 0.769 63 K CB -2.305 30.165 32.500 -0.050 0.000 1.274 63 K HN 0.448 nan 8.250 nan 0.000 0.478 64 T N -2.253 112.062 114.554 -0.399 0.000 2.924 64 T HA 0.697 5.047 4.350 -0.000 0.000 0.291 64 T C -0.075 174.494 174.700 -0.219 0.000 1.045 64 T CA -0.520 61.477 62.100 -0.172 0.000 1.015 64 T CB 2.279 71.081 68.868 -0.110 0.000 1.103 64 T HN 0.194 nan 8.240 nan 0.000 0.496 65 S N 0.904 116.533 115.700 -0.119 0.000 2.548 65 S HA 0.866 5.336 4.470 -0.000 0.000 0.286 65 S C -0.942 173.386 174.600 -0.452 0.000 1.098 65 S CA -1.016 56.952 58.200 -0.387 0.000 0.930 65 S CB 1.206 64.159 63.200 -0.410 0.000 1.070 65 S HN 1.021 nan 8.310 nan 0.000 0.480 66 F N -0.963 118.552 119.950 -0.725 0.000 2.620 66 F HA 0.905 5.432 4.527 0.000 0.000 0.320 66 F C -1.907 173.398 175.800 -0.824 0.000 1.069 66 F CA -1.734 55.885 58.000 -0.635 0.000 0.953 66 F CB 0.788 39.623 39.000 -0.275 0.000 1.322 66 F HN 0.588 nan 8.300 nan 0.000 0.479 67 Y N 0.395 120.793 120.300 0.163 0.000 2.492 67 Y HA 0.607 5.157 4.550 -0.000 0.000 0.346 67 Y C -0.971 175.069 175.900 0.233 0.000 0.997 67 Y CA -0.917 57.169 58.100 -0.025 0.000 1.025 67 Y CB 2.306 40.584 38.460 -0.303 0.000 1.263 67 Y HN 0.729 nan 8.280 nan 0.000 0.454 68 N N 1.463 120.441 118.700 0.464 0.000 2.525 68 N HA 0.710 5.450 4.740 -0.000 0.000 0.270 68 N C -1.895 173.913 175.510 0.496 0.000 1.321 68 N CA -0.802 52.516 53.050 0.446 0.000 0.797 68 N CB 2.380 41.066 38.487 0.331 0.000 1.529 68 N HN 0.449 nan 8.380 nan 0.000 0.491 69 I N 0.584 121.407 120.570 0.421 0.000 2.439 69 I HA 0.487 4.657 4.170 -0.000 0.000 0.285 69 I C 0.147 176.490 176.117 0.377 0.000 1.021 69 I CA -0.716 60.798 61.300 0.358 0.000 1.091 69 I CB 1.756 39.911 38.000 0.259 0.000 1.242 69 I HN 0.532 nan 8.210 nan 0.000 0.439 70 G N 4.253 113.301 108.800 0.413 0.000 2.400 70 G HA2 0.546 4.506 3.960 -0.000 0.000 0.301 70 G HA3 0.546 4.506 3.960 -0.000 0.000 0.301 70 G C -0.995 174.065 174.900 0.266 0.000 1.154 70 G CA -0.203 45.160 45.100 0.439 0.000 0.852 70 G HN 0.666 nan 8.290 nan 0.000 0.511 71 E N 0.589 120.894 120.200 0.177 0.000 2.274 71 E HA 0.579 4.929 4.350 -0.000 0.000 0.269 71 E C -0.299 176.332 176.600 0.052 0.000 0.891 71 E CA -0.728 55.726 56.400 0.091 0.000 0.784 71 E CB 1.603 31.344 29.700 0.068 0.000 1.225 71 E HN 0.770 nan 8.360 nan 0.000 0.412 72 G N 2.824 111.642 108.800 0.029 0.000 2.687 72 G HA2 0.429 4.389 3.960 -0.000 0.000 0.291 72 G HA3 0.429 4.389 3.960 -0.000 0.000 0.291 72 G C -1.390 173.520 174.900 0.018 0.000 1.420 72 G CA -0.635 44.495 45.100 0.050 0.000 0.796 72 G HN 0.248 nan 8.290 nan 0.000 0.485 73 K N 0.602 121.038 120.400 0.060 0.000 2.292 73 K HA 0.415 4.735 4.320 -0.000 0.000 0.257 73 K C -0.252 176.411 176.600 0.104 0.000 0.940 73 K CA -0.632 55.682 56.287 0.044 0.000 0.811 73 K CB 2.383 34.904 32.500 0.035 0.000 1.120 73 K HN 0.345 nan 8.250 nan 0.000 0.428 74 L N 3.180 124.454 121.223 0.085 0.000 2.490 74 L HA 0.007 4.347 4.340 -0.000 0.000 0.274 74 L C 1.150 178.089 176.870 0.115 0.000 1.201 74 L CA 0.233 55.161 54.840 0.147 0.000 0.869 74 L CB 0.300 42.434 42.059 0.124 0.000 1.123 74 L HN 0.376 nan 8.230 nan 0.000 0.484 75 E N 1.136 121.412 120.200 0.127 0.000 2.369 75 E HA 0.024 4.374 4.350 -0.000 0.000 0.255 75 E C 1.000 177.643 176.600 0.072 0.000 1.172 75 E CA 0.171 56.621 56.400 0.084 0.000 0.932 75 E CB 0.928 30.672 29.700 0.072 0.000 1.040 75 E HN 0.656 nan 8.360 nan 0.000 0.454 76 S N -0.483 115.248 115.700 0.052 0.000 2.515 76 S HA -0.126 4.344 4.470 -0.000 0.000 0.231 76 S C 1.683 176.309 174.600 0.043 0.000 0.987 76 S CA 1.010 59.237 58.200 0.044 0.000 0.936 76 S CB -0.187 63.033 63.200 0.032 0.000 0.766 76 S HN 0.443 nan 8.310 nan 0.000 0.528 77 S N 0.720 116.447 115.700 0.045 0.000 2.428 77 S HA 0.484 4.954 4.470 -0.000 0.000 0.230 77 S C 1.293 175.921 174.600 0.046 0.000 1.014 77 S CA 0.475 58.698 58.200 0.038 0.000 0.957 77 S CB -0.576 62.642 63.200 0.030 0.000 0.784 77 S HN 1.237 nan 8.310 nan 0.000 0.499 78 G N 0.797 109.636 108.800 0.066 0.000 2.295 78 G HA2 0.155 4.115 3.960 -0.000 0.000 0.155 78 G HA3 0.155 4.115 3.960 -0.000 0.000 0.155 78 G C -1.607 173.359 174.900 0.109 0.000 1.307 78 G CA -0.506 44.640 45.100 0.076 0.000 1.140 78 G HN 0.250 nan 8.290 nan 0.000 0.470 79 L N 2.307 123.581 121.223 0.085 0.000 2.384 79 L HA 0.612 4.952 4.340 -0.000 0.000 0.258 79 L C 0.445 177.355 176.870 0.067 0.000 1.266 79 L CA 0.536 55.436 54.840 0.101 0.000 1.162 79 L CB -0.124 41.915 42.059 -0.034 0.000 1.375 79 L HN 0.635 nan 8.230 nan 0.000 0.420 80 Q N 2.928 122.826 119.800 0.165 0.000 2.284 80 Q HA 0.506 4.846 4.340 -0.000 0.000 0.269 80 Q C -1.891 174.253 176.000 0.241 0.000 1.026 80 Q CA -0.768 55.086 55.803 0.086 0.000 0.831 80 Q CB 2.117 30.872 28.738 0.028 0.000 1.322 80 Q HN 0.380 nan 8.270 nan 0.000 0.419 81 Y N -1.253 119.082 120.300 0.059 0.000 2.544 81 Y HA 0.634 5.184 4.550 -0.000 0.000 0.342 81 Y C -1.038 174.854 175.900 -0.014 0.000 1.062 81 Y CA -1.055 57.073 58.100 0.046 0.000 1.023 81 Y CB 1.837 40.355 38.460 0.097 0.000 1.308 81 Y HN 0.306 nan 8.280 nan 0.000 0.457 82 T N 2.892 117.494 114.554 0.080 0.000 2.744 82 T HA 0.727 5.077 4.350 -0.000 0.000 0.291 82 T C -0.316 174.356 174.700 -0.045 0.000 0.957 82 T CA -0.354 61.723 62.100 -0.039 0.000 1.002 82 T CB 0.669 69.528 68.868 -0.015 0.000 0.919 82 T HN 0.874 nan 8.240 nan 0.000 0.468 83 A N 4.256 126.910 122.820 -0.276 0.000 2.318 83 A HA 0.653 4.973 4.320 -0.000 0.000 0.324 83 A C 0.124 177.590 177.584 -0.197 0.000 1.170 83 A CA -0.900 50.967 52.037 -0.283 0.000 0.810 83 A CB 0.847 19.527 19.000 -0.533 0.000 1.198 83 A HN 0.754 nan 8.150 nan 0.000 0.484 84 K N 0.394 120.782 120.400 -0.020 0.000 2.098 84 K HA 0.570 4.890 4.320 -0.000 0.000 0.244 84 K C -1.222 175.495 176.600 0.195 0.000 1.014 84 K CA -0.213 56.098 56.287 0.040 0.000 0.917 84 K CB 0.960 33.445 32.500 -0.025 0.000 1.072 84 K HN 0.766 nan 8.250 nan 0.000 0.477 85 Y N -2.095 118.275 120.300 0.116 0.000 2.482 85 Y HA 0.415 4.965 4.550 0.000 0.000 0.334 85 Y C -1.001 174.982 175.900 0.139 0.000 1.091 85 Y CA -1.375 56.834 58.100 0.183 0.000 1.027 85 Y CB 0.849 39.500 38.460 0.318 0.000 1.306 85 Y HN 0.284 nan 8.280 nan 0.000 0.446 86 K N 1.609 122.165 120.400 0.260 0.000 2.126 86 K HA 0.585 4.905 4.320 -0.000 0.000 0.257 86 K C -0.695 176.084 176.600 0.298 0.000 1.007 86 K CA -0.701 55.702 56.287 0.192 0.000 0.928 86 K CB 1.090 33.694 32.500 0.173 0.000 1.013 86 K HN 0.763 nan 8.250 nan 0.000 0.473 87 T N 1.436 116.119 114.554 0.215 0.000 2.797 87 T HA 0.437 4.787 4.350 -0.000 0.000 0.279 87 T C -0.614 174.210 174.700 0.206 0.000 0.991 87 T CA -0.809 61.429 62.100 0.230 0.000 0.979 87 T CB 1.068 70.027 68.868 0.152 0.000 0.943 87 T HN 0.451 nan 8.240 nan 0.000 0.444 88 V N 0.548 120.620 119.914 0.263 0.000 3.130 88 V HA 0.855 4.975 4.120 -0.000 0.000 0.310 88 V C -0.771 175.457 176.094 0.222 0.000 1.158 88 V CA -1.313 61.130 62.300 0.238 0.000 1.029 88 V CB 2.165 34.166 31.823 0.297 0.000 1.057 88 V HN 0.801 nan 8.190 nan 0.000 0.436 89 D N 1.084 121.553 120.400 0.116 0.000 2.478 89 D HA 0.232 4.872 4.640 -0.000 0.000 0.269 89 D C 0.999 177.107 176.300 -0.321 0.000 1.232 89 D CA -0.089 53.908 54.000 -0.005 0.000 1.059 89 D CB 0.951 41.765 40.800 0.022 0.000 1.104 89 D HN 0.841 nan 8.370 nan 0.000 0.566 90 K N -0.657 119.377 120.400 -0.611 0.000 2.360 90 K HA -0.086 4.234 4.320 -0.000 0.000 0.201 90 K C 0.929 177.467 176.600 -0.104 0.000 1.046 90 K CA 0.763 56.557 56.287 -0.823 0.000 0.945 90 K CB -0.073 32.117 32.500 -0.516 0.000 0.750 90 K HN 0.067 nan 8.250 nan 0.000 0.464 91 K N 1.236 121.615 120.400 -0.034 0.000 2.417 91 K HA 0.097 4.417 4.320 -0.000 0.000 0.196 91 K C -0.212 176.427 176.600 0.064 0.000 1.023 91 K CA 0.170 56.478 56.287 0.034 0.000 1.122 91 K CB 0.335 32.846 32.500 0.017 0.000 0.850 91 K HN 0.264 nan 8.250 nan 0.000 0.521 92 K N -0.713 119.766 120.400 0.131 0.000 3.341 92 K HA -0.170 4.150 4.320 -0.000 0.000 0.305 92 K C -0.052 176.609 176.600 0.103 0.000 1.270 92 K CA 0.709 57.089 56.287 0.154 0.000 0.897 92 K CB -2.040 30.496 32.500 0.060 0.000 1.264 92 K HN 0.298 nan 8.250 nan 0.000 0.468 93 A N 1.125 123.992 122.820 0.079 0.000 2.450 93 A HA 0.362 4.682 4.320 -0.000 0.000 0.255 93 A C 0.669 178.303 177.584 0.083 0.000 1.096 93 A CA -0.243 51.833 52.037 0.065 0.000 0.778 93 A CB 0.539 19.568 19.000 0.048 0.000 1.031 93 A HN 0.121 nan 8.150 nan 0.000 0.494 94 V N 5.028 124.986 119.914 0.074 0.000 2.439 94 V HA 0.028 4.148 4.120 -0.000 0.000 0.271 94 V C 1.192 177.325 176.094 0.067 0.000 1.040 94 V CA 0.348 62.695 62.300 0.080 0.000 1.002 94 V CB 0.328 32.190 31.823 0.065 0.000 1.000 94 V HN 0.878 nan 8.190 nan 0.000 0.477 95 L N 3.855 125.125 121.223 0.078 0.000 2.221 95 L HA 0.231 4.571 4.340 -0.000 0.000 0.202 95 L C 0.769 177.664 176.870 0.043 0.000 1.074 95 L CA 0.912 55.788 54.840 0.059 0.000 0.795 95 L CB -0.025 42.076 42.059 0.070 0.000 0.960 95 L HN 0.506 nan 8.230 nan 0.000 0.458 96 K N 0.284 120.714 120.400 0.049 0.000 2.482 96 K HA 0.308 4.628 4.320 -0.000 0.000 0.251 96 K C -0.804 175.810 176.600 0.025 0.000 0.936 96 K CA -0.681 55.621 56.287 0.024 0.000 0.791 96 K CB 2.512 35.016 32.500 0.006 0.000 1.213 96 K HN -0.170 nan 8.250 nan 0.000 0.428 97 E N 1.121 121.325 120.200 0.008 0.000 2.391 97 E HA 0.164 4.514 4.350 -0.000 0.000 0.255 97 E C 0.055 176.634 176.600 -0.035 0.000 1.187 97 E CA -0.153 56.249 56.400 0.003 0.000 0.941 97 E CB 0.745 30.446 29.700 0.001 0.000 1.010 97 E HN 0.700 nan 8.360 nan 0.000 0.458 98 A N 1.520 124.319 122.820 -0.036 0.000 2.406 98 A HA 0.231 4.551 4.320 -0.000 0.000 0.243 98 A C 0.038 177.563 177.584 -0.100 0.000 1.082 98 A CA -0.028 51.950 52.037 -0.098 0.000 0.786 98 A CB 0.116 19.087 19.000 -0.048 0.000 1.029 98 A HN 0.625 nan 8.150 nan 0.000 0.495 99 D N -1.186 119.128 120.400 -0.143 0.000 2.636 99 D HA 0.429 5.069 4.640 -0.000 0.000 0.275 99 D C -0.064 176.184 176.300 -0.086 0.000 1.130 99 D CA -0.515 53.425 54.000 -0.100 0.000 1.031 99 D CB 0.666 41.405 40.800 -0.103 0.000 1.451 99 D HN 0.256 nan 8.370 nan 0.000 0.505 100 E N -1.459 118.706 120.200 -0.059 0.000 2.463 100 E HA 0.119 4.469 4.350 -0.000 0.000 0.193 100 E C 0.818 177.395 176.600 -0.037 0.000 1.041 100 E CA 0.435 56.810 56.400 -0.042 0.000 0.879 100 E CB 0.115 29.798 29.700 -0.028 0.000 0.997 100 E HN 0.499 nan 8.360 nan 0.000 0.478 101 K N -1.384 118.987 120.400 -0.049 0.000 2.287 101 K HA 0.208 4.528 4.320 -0.000 0.000 0.199 101 K C 0.278 176.863 176.600 -0.026 0.000 1.061 101 K CA -0.051 56.216 56.287 -0.034 0.000 0.976 101 K CB 0.269 32.749 32.500 -0.034 0.000 0.898 101 K HN -0.140 nan 8.250 nan 0.000 0.492 102 N N 2.106 120.770 118.700 -0.061 0.000 2.425 102 N HA 0.151 4.891 4.740 -0.000 0.000 0.268 102 N C -0.958 174.573 175.510 0.034 0.000 0.991 102 N CA -0.004 53.032 53.050 -0.022 0.000 0.931 102 N CB 1.852 40.252 38.487 -0.145 0.000 1.130 102 N HN 0.313 nan 8.380 nan 0.000 0.493 103 S N 0.942 116.760 115.700 0.196 0.000 2.625 103 S HA 0.673 5.143 4.470 -0.000 0.000 0.271 103 S C -1.401 173.377 174.600 0.296 0.000 1.161 103 S CA -0.887 57.447 58.200 0.224 0.000 0.820 103 S CB 1.497 64.730 63.200 0.056 0.000 1.137 103 S HN 0.509 nan 8.310 nan 0.000 0.470 104 Y N -1.448 118.930 120.300 0.131 0.000 2.512 104 Y HA 0.834 5.384 4.550 -0.000 0.000 0.348 104 Y C -0.824 175.063 175.900 -0.023 0.000 0.990 104 Y CA -0.971 57.132 58.100 0.005 0.000 1.033 104 Y CB 1.418 39.833 38.460 -0.075 0.000 1.259 104 Y HN 0.615 nan 8.280 nan 0.000 0.461 105 T N 4.926 119.498 114.554 0.031 0.000 2.770 105 T HA 0.480 4.830 4.350 -0.000 0.000 0.283 105 T C -1.105 173.536 174.700 -0.098 0.000 0.988 105 T CA -0.482 61.575 62.100 -0.072 0.000 0.957 105 T CB 0.780 69.630 68.868 -0.030 0.000 0.930 105 T HN 0.773 nan 8.240 nan 0.000 0.443 106 L N 3.597 124.645 121.223 -0.292 0.000 2.322 106 L HA 0.674 5.014 4.340 -0.000 0.000 0.281 106 L C -0.600 176.049 176.870 -0.369 0.000 1.014 106 L CA -0.221 54.398 54.840 -0.370 0.000 0.815 106 L CB 1.408 43.116 42.059 -0.585 0.000 1.247 106 L HN 0.565 nan 8.230 nan 0.000 0.421 107 T N 3.910 118.349 114.554 -0.193 0.000 2.840 107 T HA 0.372 4.722 4.350 -0.000 0.000 0.287 107 T C -0.632 173.979 174.700 -0.149 0.000 0.991 107 T CA -0.367 61.653 62.100 -0.133 0.000 0.964 107 T CB 1.681 70.524 68.868 -0.041 0.000 0.954 107 T HN 0.257 nan 8.240 nan 0.000 0.438 108 V N 5.518 125.303 119.914 -0.216 0.000 2.389 108 V HA 0.228 4.348 4.120 -0.000 0.000 0.264 108 V C 1.116 177.132 176.094 -0.130 0.000 1.049 108 V CA -0.171 61.969 62.300 -0.267 0.000 0.932 108 V CB 0.592 32.113 31.823 -0.503 0.000 1.011 108 V HN 0.860 nan 8.190 nan 0.000 0.475 109 L N 2.513 123.694 121.223 -0.071 0.000 2.354 109 L HA 0.329 4.669 4.340 -0.000 0.000 0.212 109 L C 0.764 177.618 176.870 -0.027 0.000 1.091 109 L CA 0.640 55.469 54.840 -0.019 0.000 0.828 109 L CB 0.249 42.336 42.059 0.046 0.000 0.973 109 L HN 0.666 nan 8.230 nan 0.000 0.461 110 E N -0.438 119.732 120.200 -0.049 0.000 2.388 110 E HA 0.688 5.038 4.350 -0.000 0.000 0.280 110 E C -1.824 174.747 176.600 -0.048 0.000 1.019 110 E CA -0.369 56.009 56.400 -0.037 0.000 0.806 110 E CB 2.086 31.770 29.700 -0.027 0.000 1.246 110 E HN 0.034 nan 8.360 nan 0.000 0.443 111 A N 2.834 125.655 122.820 0.002 0.000 2.540 111 A HA 0.699 5.019 4.320 -0.000 0.000 0.297 111 A C -1.614 176.035 177.584 0.108 0.000 1.056 111 A CA -0.330 51.741 52.037 0.056 0.000 0.700 111 A CB 1.062 20.138 19.000 0.127 0.000 1.280 111 A HN 0.684 nan 8.150 nan 0.000 0.398 112 D N -0.131 120.360 120.400 0.152 0.000 2.867 112 D HA 0.371 5.011 4.640 -0.000 0.000 0.308 112 D C -0.199 176.230 176.300 0.215 0.000 1.202 112 D CA -0.297 53.792 54.000 0.149 0.000 1.035 112 D CB 0.100 40.956 40.800 0.095 0.000 1.427 112 D HN 0.132 nan 8.370 nan 0.000 0.570 113 D N -1.048 119.453 120.400 0.168 0.000 2.264 113 D HA -0.069 4.571 4.640 -0.000 0.000 0.208 113 D C 1.319 177.773 176.300 0.257 0.000 0.966 113 D CA 1.807 55.916 54.000 0.183 0.000 0.864 113 D CB 0.102 40.968 40.800 0.110 0.000 0.933 113 D HN 0.417 nan 8.370 nan 0.000 0.499 114 S N -1.786 114.052 115.700 0.231 0.000 2.549 114 S HA 0.226 4.696 4.470 -0.000 0.000 0.225 114 S C 0.699 175.422 174.600 0.205 0.000 1.039 114 S CA -0.402 57.940 58.200 0.237 0.000 0.942 114 S CB 1.058 64.347 63.200 0.148 0.000 0.881 114 S HN -0.079 nan 8.310 nan 0.000 0.503 115 S N 0.290 116.134 115.700 0.240 0.000 2.588 115 S HA 0.907 5.377 4.470 -0.000 0.000 0.275 115 S C -0.930 173.639 174.600 -0.052 0.000 1.130 115 S CA -0.409 57.880 58.200 0.149 0.000 0.855 115 S CB 1.855 65.094 63.200 0.065 0.000 1.116 115 S HN 0.858 nan 8.310 nan 0.000 0.472 116 A N 0.772 123.395 122.820 -0.329 0.000 2.594 116 A HA 0.862 5.182 4.320 -0.000 0.000 0.291 116 A C -2.159 175.287 177.584 -0.230 0.000 1.105 116 A CA -0.603 51.201 52.037 -0.388 0.000 0.694 116 A CB 1.378 19.887 19.000 -0.819 0.000 1.291 116 A HN 0.745 nan 8.150 nan 0.000 0.410 117 L N 1.544 122.683 121.223 -0.140 0.000 2.376 117 L HA 0.788 5.128 4.340 -0.000 0.000 0.275 117 L C -0.646 176.213 176.870 -0.018 0.000 0.987 117 L CA -0.472 54.349 54.840 -0.031 0.000 0.828 117 L CB 1.666 43.732 42.059 0.011 0.000 1.249 117 L HN 1.264 nan 8.230 nan 0.000 0.409 118 V N 1.543 121.479 119.914 0.038 0.000 3.040 118 V HA 0.662 4.782 4.120 -0.000 0.000 0.312 118 V C -1.216 174.926 176.094 0.080 0.000 1.115 118 V CA -0.578 61.729 62.300 0.011 0.000 0.998 118 V CB 1.830 33.624 31.823 -0.048 0.000 1.042 118 V HN 0.962 nan 8.190 nan 0.000 0.433 119 H N 2.945 121.949 119.070 -0.109 0.000 2.524 119 H HA 0.743 5.299 4.556 -0.000 0.000 0.353 119 H C -1.770 173.418 175.328 -0.232 0.000 1.136 119 H CA -0.911 54.984 56.048 -0.255 0.000 1.193 119 H CB 2.023 31.571 29.762 -0.357 0.000 1.558 119 H HN 0.776 nan 8.280 nan 0.000 0.515 120 I N 4.545 124.588 120.570 -0.879 0.000 2.478 120 I HA 0.135 4.305 4.170 -0.000 0.000 0.287 120 I C -0.530 175.211 176.117 -0.627 0.000 1.042 120 I CA -0.647 60.328 61.300 -0.542 0.000 1.067 120 I CB 1.766 39.541 38.000 -0.375 0.000 1.233 120 I HN 0.474 nan 8.210 nan 0.000 0.431 121 c N 7.815 126.232 118.600 -0.305 0.000 2.281 121 c HA 0.683 5.253 4.570 -0.000 0.000 0.323 121 c C -0.521 173.540 174.090 -0.049 0.000 1.270 121 c CA -0.562 55.674 56.329 -0.155 0.000 1.559 121 c CB 0.371 42.876 42.510 -0.008 0.000 2.239 121 c HN 0.701 nan 8.230 nan 0.000 0.488 122 L N 7.632 128.818 121.223 -0.061 0.000 2.275 122 L HA 0.685 5.025 4.340 -0.000 0.000 0.288 122 L C -0.076 176.804 176.870 0.016 0.000 1.046 122 L CA 0.404 55.241 54.840 -0.005 0.000 0.805 122 L CB 0.524 42.535 42.059 -0.080 0.000 1.193 122 L HN 0.740 nan 8.230 nan 0.000 0.426 123 R N 3.761 124.299 120.500 0.063 0.000 2.795 123 R HA 0.573 4.913 4.340 -0.000 0.000 0.275 123 R C -1.257 175.078 176.300 0.059 0.000 0.981 123 R CA -0.883 55.244 56.100 0.045 0.000 0.917 123 R CB 2.306 32.630 30.300 0.039 0.000 1.202 123 R HN 0.601 nan 8.270 nan 0.000 0.469 124 E N 0.795 121.013 120.200 0.031 0.000 2.281 124 E HA 0.311 4.662 4.350 -0.000 0.000 0.266 124 E C 0.074 176.679 176.600 0.008 0.000 0.893 124 E CA 0.013 56.427 56.400 0.023 0.000 0.798 124 E CB 1.366 31.076 29.700 0.016 0.000 1.245 124 E HN 0.774 nan 8.360 nan 0.000 0.410 125 G N 3.176 111.979 108.800 0.004 0.000 2.622 125 G HA2 -0.430 3.530 3.960 -0.000 0.000 0.307 125 G HA3 -0.430 3.530 3.960 -0.000 0.000 0.307 125 G C 0.903 175.804 174.900 0.001 0.000 1.226 125 G CA 0.706 45.805 45.100 -0.001 0.000 0.997 125 G HN 0.985 nan 8.290 nan 0.000 0.551 126 S N 0.184 115.884 115.700 -0.001 0.000 2.607 126 S HA 0.287 4.757 4.470 -0.000 0.000 0.224 126 S C 0.723 175.323 174.600 0.001 0.000 0.969 126 S CA 1.541 59.741 58.200 -0.000 0.000 0.927 126 S CB 0.200 63.399 63.200 -0.002 0.000 0.772 126 S HN 0.552 nan 8.310 nan 0.000 0.533 127 K N 2.652 123.053 120.400 0.001 0.000 2.206 127 K HA 0.458 4.778 4.320 -0.000 0.000 0.264 127 K C -1.328 175.274 176.600 0.002 0.000 0.967 127 K CA -0.826 55.461 56.287 0.000 0.000 0.844 127 K CB 0.970 33.468 32.500 -0.003 0.000 1.099 127 K HN 0.070 nan 8.250 nan 0.000 0.441 128 D N 3.420 123.820 120.400 0.001 0.000 2.338 128 D HA 0.088 4.728 4.640 -0.000 0.000 0.255 128 D C 1.087 177.381 176.300 -0.010 0.000 1.237 128 D CA -0.034 53.965 54.000 -0.002 0.000 0.883 128 D CB 0.771 41.571 40.800 0.001 0.000 1.087 128 D HN 0.312 nan 8.370 nan 0.000 0.485 129 L N 1.172 122.385 121.223 -0.017 0.000 2.307 129 L HA 0.226 4.566 4.340 -0.000 0.000 0.211 129 L C 1.233 178.077 176.870 -0.043 0.000 1.099 129 L CA 0.312 55.135 54.840 -0.029 0.000 0.816 129 L CB 0.136 42.175 42.059 -0.034 0.000 0.952 129 L HN 0.412 nan 8.230 nan 0.000 0.455 130 G N -0.613 108.155 108.800 -0.054 0.000 2.633 130 G HA2 0.296 4.256 3.960 -0.000 0.000 0.299 130 G HA3 0.296 4.256 3.960 -0.000 0.000 0.299 130 G C -2.381 172.455 174.900 -0.107 0.000 1.501 130 G CA -0.538 44.517 45.100 -0.075 0.000 0.887 130 G HN -0.109 nan 8.290 nan 0.000 0.561 131 D N -0.029 120.306 120.400 -0.108 0.000 2.362 131 D HA 0.723 5.363 4.640 -0.000 0.000 0.247 131 D C -0.848 175.326 176.300 -0.210 0.000 1.050 131 D CA -0.405 53.493 54.000 -0.170 0.000 0.839 131 D CB 1.957 42.734 40.800 -0.037 0.000 1.283 131 D HN 0.350 nan 8.370 nan 0.000 0.477 132 L N 3.967 124.955 121.223 -0.392 0.000 2.464 132 L HA 0.480 4.820 4.340 -0.000 0.000 0.266 132 L C -1.835 174.836 176.870 -0.330 0.000 0.965 132 L CA -0.587 54.102 54.840 -0.251 0.000 0.833 132 L CB 1.510 43.437 42.059 -0.220 0.000 1.296 132 L HN 0.455 nan 8.230 nan 0.000 0.405 133 Y N 1.632 121.916 120.300 -0.027 0.000 2.342 133 Y HA 0.694 5.244 4.550 0.000 0.000 0.334 133 Y C 0.398 176.426 175.900 0.213 0.000 1.067 133 Y CA -0.415 57.746 58.100 0.102 0.000 1.128 133 Y CB 2.111 40.672 38.460 0.168 0.000 1.200 133 Y HN 0.585 nan 8.280 nan 0.000 0.464 134 T N -0.432 114.352 114.554 0.383 0.000 2.928 134 T HA 0.616 4.966 4.350 -0.000 0.000 0.296 134 T C -1.113 173.767 174.700 0.300 0.000 1.000 134 T CA -0.857 61.465 62.100 0.370 0.000 0.989 134 T CB 0.775 69.772 68.868 0.215 0.000 1.005 134 T HN 0.310 nan 8.240 nan 0.000 0.442 135 V N 4.779 124.884 119.914 0.317 0.000 2.498 135 V HA 0.457 4.577 4.120 -0.000 0.000 0.279 135 V C 0.050 176.249 176.094 0.175 0.000 1.048 135 V CA -0.603 61.791 62.300 0.156 0.000 0.967 135 V CB 0.803 32.676 31.823 0.083 0.000 0.988 135 V HN 0.793 nan 8.190 nan 0.000 0.473 136 L N 5.027 126.277 121.223 0.046 0.000 2.342 136 L HA 0.827 5.167 4.340 -0.000 0.000 0.271 136 L C 0.151 177.118 176.870 0.161 0.000 1.008 136 L CA -0.388 54.494 54.840 0.069 0.000 0.818 136 L CB 2.343 44.219 42.059 -0.305 0.000 1.296 136 L HN 0.791 nan 8.230 nan 0.000 0.427 137 T N -4.131 110.639 114.554 0.361 0.000 2.883 137 T HA 0.377 4.727 4.350 -0.000 0.000 0.296 137 T C 0.354 175.267 174.700 0.356 0.000 1.117 137 T CA -0.714 61.587 62.100 0.334 0.000 1.006 137 T CB 1.663 70.644 68.868 0.188 0.000 1.191 137 T HN 0.472 nan 8.240 nan 0.000 0.508 138 H N 0.129 119.323 119.070 0.207 0.000 2.551 138 H HA 0.289 4.845 4.556 -0.000 0.000 0.266 138 H C 0.076 175.450 175.328 0.077 0.000 0.964 138 H CA 0.567 56.607 56.048 -0.013 0.000 1.180 138 H CB 0.457 30.095 29.762 -0.207 0.000 1.408 138 H HN 0.523 nan 8.280 nan 0.000 0.563 139 Q N 0.177 120.028 119.800 0.085 0.000 2.423 139 Q HA 0.261 4.601 4.340 -0.000 0.000 0.278 139 Q C -0.287 175.383 176.000 -0.551 0.000 1.097 139 Q CA -0.739 54.904 55.803 -0.268 0.000 0.809 139 Q CB 2.384 31.026 28.738 -0.160 0.000 1.391 139 Q HN -0.006 nan 8.270 nan 0.000 0.428 140 K N 1.630 121.405 120.400 -1.042 0.000 2.511 140 K HA -0.113 4.207 4.320 -0.000 0.000 0.280 140 K C -0.649 175.785 176.600 -0.277 0.000 1.008 140 K CA 0.543 56.381 56.287 -0.748 0.000 1.050 140 K CB 0.162 32.282 32.500 -0.634 0.000 0.889 140 K HN 0.615 nan 8.250 nan 0.000 0.484 141 D N 0.396 120.718 120.400 -0.129 0.000 3.039 141 D HA -0.219 4.421 4.640 -0.000 0.000 0.222 141 D C -0.346 175.935 176.300 -0.032 0.000 1.179 141 D CA 1.361 55.332 54.000 -0.048 0.000 0.880 141 D CB -1.325 39.453 40.800 -0.037 0.000 1.115 141 D HN 0.690 nan 8.370 nan 0.000 0.416 142 A N 0.345 123.145 122.820 -0.035 0.000 2.425 142 A HA 0.254 4.574 4.320 -0.000 0.000 0.242 142 A C 0.806 178.414 177.584 0.040 0.000 1.077 142 A CA 0.014 52.053 52.037 0.002 0.000 0.781 142 A CB 0.588 19.595 19.000 0.013 0.000 1.020 142 A HN -0.003 nan 8.150 nan 0.000 0.494 143 E N 1.720 121.944 120.200 0.040 0.000 2.316 143 E HA 0.295 4.645 4.350 -0.000 0.000 0.275 143 E C -2.278 174.358 176.600 0.060 0.000 1.029 143 E CA -1.653 54.779 56.400 0.054 0.000 0.871 143 E CB 0.025 29.745 29.700 0.034 0.000 1.022 143 E HN 0.365 nan 8.360 nan 0.000 0.418 144 P HA -0.020 nan 4.420 nan 0.000 0.269 144 P C -0.126 177.182 177.300 0.012 0.000 1.209 144 P CA -0.171 62.955 63.100 0.042 0.000 0.776 144 P CB 0.476 32.180 31.700 0.007 0.000 0.876 145 S N 0.965 116.674 115.700 0.014 0.000 2.593 145 S HA 0.319 4.789 4.470 -0.000 0.000 0.269 145 S C 1.460 176.050 174.600 -0.016 0.000 1.334 145 S CA -0.020 58.185 58.200 0.010 0.000 1.015 145 S CB 0.562 63.778 63.200 0.026 0.000 0.912 145 S HN 0.504 nan 8.310 nan 0.000 0.541 146 A N 1.748 124.559 122.820 -0.014 0.000 1.940 146 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 146 A C 2.177 179.743 177.584 -0.030 0.000 1.176 146 A CA 1.845 53.866 52.037 -0.026 0.000 0.631 146 A CB -0.899 18.090 19.000 -0.018 0.000 0.814 146 A HN 0.958 nan 8.150 nan 0.000 0.446 147 K N -0.384 120.007 120.400 -0.016 0.000 2.057 147 K HA -0.101 4.219 4.320 -0.000 0.000 0.207 147 K C 1.784 178.366 176.600 -0.030 0.000 1.049 147 K CA 1.669 57.947 56.287 -0.015 0.000 0.931 147 K CB -0.244 32.257 32.500 0.002 0.000 0.714 147 K HN 0.245 nan 8.250 nan 0.000 0.440 148 V N 1.635 121.527 119.914 -0.035 0.000 2.427 148 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 148 V C 2.047 178.082 176.094 -0.099 0.000 1.051 148 V CA 1.665 63.930 62.300 -0.059 0.000 1.048 148 V CB -0.327 31.463 31.823 -0.055 0.000 0.666 148 V HN 0.340 nan 8.190 nan 0.000 0.456 149 K N -0.038 120.297 120.400 -0.109 0.000 2.097 149 K HA -0.173 4.147 4.320 -0.000 0.000 0.206 149 K C 2.473 179.001 176.600 -0.120 0.000 1.049 149 K CA 1.655 57.852 56.287 -0.149 0.000 0.933 149 K CB -0.365 32.056 32.500 -0.133 0.000 0.717 149 K HN 0.407 nan 8.250 nan 0.000 0.442 150 S N 0.632 116.284 115.700 -0.080 0.000 2.383 150 S HA -0.112 4.358 4.470 -0.000 0.000 0.227 150 S C 2.058 176.621 174.600 -0.062 0.000 1.026 150 S CA 1.093 59.255 58.200 -0.063 0.000 0.981 150 S CB -0.157 63.018 63.200 -0.042 0.000 0.818 150 S HN 0.361 nan 8.310 nan 0.000 0.472 151 A N 0.827 123.611 122.820 -0.061 0.000 1.933 151 A HA 0.000 4.320 4.320 -0.000 0.000 0.218 151 A C 2.298 179.844 177.584 -0.064 0.000 1.175 151 A CA 1.713 53.720 52.037 -0.050 0.000 0.628 151 A CB -0.975 18.002 19.000 -0.038 0.000 0.814 151 A HN 0.458 nan 8.150 nan 0.000 0.444 152 V N -0.372 119.478 119.914 -0.106 0.000 2.295 152 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 152 V C 2.742 178.773 176.094 -0.106 0.000 1.049 152 V CA 2.534 64.752 62.300 -0.136 0.000 1.024 152 V CB -1.286 30.373 31.823 -0.274 0.000 0.648 152 V HN 0.599 nan 8.190 nan 0.000 0.447 153 T N -0.646 113.850 114.554 -0.097 0.000 2.788 153 T HA -0.240 4.110 4.350 -0.000 0.000 0.268 153 T C 1.923 176.590 174.700 -0.055 0.000 1.044 153 T CA 1.522 63.580 62.100 -0.071 0.000 1.139 153 T CB -0.264 68.564 68.868 -0.066 0.000 0.867 153 T HN 0.540 nan 8.240 nan 0.000 0.454 154 Q N 0.649 120.419 119.800 -0.050 0.000 2.226 154 Q HA 0.059 4.399 4.340 -0.000 0.000 0.204 154 Q C 2.355 178.333 176.000 -0.035 0.000 0.975 154 Q CA 1.196 56.978 55.803 -0.036 0.000 0.866 154 Q CB -0.210 28.511 28.738 -0.028 0.000 0.915 154 Q HN 0.518 nan 8.270 nan 0.000 0.440 155 A N -0.027 122.763 122.820 -0.050 0.000 2.235 155 A HA 0.266 4.586 4.320 -0.000 0.000 0.208 155 A C 1.441 178.979 177.584 -0.077 0.000 1.172 155 A CA 0.730 52.733 52.037 -0.056 0.000 0.786 155 A CB -0.444 18.504 19.000 -0.086 0.000 0.804 155 A HN 0.451 nan 8.150 nan 0.000 0.479 156 G N -1.477 107.285 108.800 -0.063 0.000 2.136 156 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.242 156 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.242 156 G C -0.004 174.857 174.900 -0.064 0.000 0.989 156 G CA 0.481 45.550 45.100 -0.053 0.000 0.682 156 G HN 0.498 nan 8.290 nan 0.000 0.522 157 L N -1.022 120.154 121.223 -0.079 0.000 2.304 157 L HA 0.701 5.041 4.340 -0.000 0.000 0.268 157 L C 0.446 177.315 176.870 -0.002 0.000 1.010 157 L CA -1.123 53.693 54.840 -0.041 0.000 0.813 157 L CB 1.434 43.474 42.059 -0.032 0.000 1.315 157 L HN 0.078 nan 8.230 nan 0.000 0.445 158 Q N 0.830 120.662 119.800 0.054 0.000 2.333 158 Q HA 0.207 4.547 4.340 -0.000 0.000 0.265 158 Q C 0.378 176.424 176.000 0.076 0.000 0.989 158 Q CA -0.584 55.237 55.803 0.031 0.000 0.842 158 Q CB 2.591 31.344 28.738 0.024 0.000 1.262 158 Q HN 0.460 nan 8.270 nan 0.000 0.451 159 L N 2.935 124.091 121.223 -0.113 0.000 2.131 159 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 159 L C 2.043 178.855 176.870 -0.097 0.000 1.092 159 L CA 2.375 57.008 54.840 -0.346 0.000 0.759 159 L CB -0.390 41.373 42.059 -0.493 0.000 0.903 159 L HN 0.753 nan 8.230 nan 0.000 0.435 160 S N -1.496 114.190 115.700 -0.023 0.000 2.440 160 S HA -0.250 4.220 4.470 -0.000 0.000 0.238 160 S C 1.770 176.424 174.600 0.090 0.000 1.010 160 S CA 1.254 59.470 58.200 0.028 0.000 0.972 160 S CB -0.656 62.549 63.200 0.008 0.000 0.774 160 S HN 0.719 nan 8.310 nan 0.000 0.501 161 Q N -0.349 119.539 119.800 0.147 0.000 2.451 161 Q HA 0.252 4.592 4.340 -0.000 0.000 0.206 161 Q C -0.531 175.550 176.000 0.134 0.000 0.947 161 Q CA -0.003 55.871 55.803 0.119 0.000 0.937 161 Q CB 0.013 28.799 28.738 0.080 0.000 1.025 161 Q HN 0.519 nan 8.270 nan 0.000 0.511 162 F N 0.325 120.245 119.950 -0.050 0.000 2.406 162 F HA 0.065 4.592 4.527 0.000 0.000 0.327 162 F C 0.529 176.237 175.800 -0.154 0.000 1.153 162 F CA -0.898 57.059 58.000 -0.072 0.000 1.218 162 F CB 0.512 39.519 39.000 0.012 0.000 1.215 162 F HN -0.311 nan 8.300 nan 0.000 0.570 163 V N 2.073 121.822 119.914 -0.274 0.000 2.461 163 V HA 0.391 4.511 4.120 -0.000 0.000 0.275 163 V C 0.604 176.539 176.094 -0.265 0.000 1.047 163 V CA -0.725 61.318 62.300 -0.428 0.000 0.955 163 V CB 0.634 31.871 31.823 -0.976 0.000 0.988 163 V HN 0.856 nan 8.190 nan 0.000 0.471 164 G N 2.502 111.237 108.800 -0.108 0.000 2.339 164 G HA2 0.385 4.345 3.960 -0.000 0.000 0.287 164 G HA3 0.385 4.345 3.960 -0.000 0.000 0.287 164 G C 0.958 175.798 174.900 -0.101 0.000 1.163 164 G CA 0.337 45.325 45.100 -0.185 0.000 0.872 164 G HN 0.870 nan 8.290 nan 0.000 0.464 165 T N 0.000 114.522 114.554 -0.053 0.000 3.067 165 T HA -0.026 4.324 4.350 -0.000 0.000 0.261 165 T C 1.907 176.648 174.700 0.068 0.000 1.110 165 T CA 0.849 63.009 62.100 0.100 0.000 1.113 165 T CB -0.014 68.988 68.868 0.225 0.000 0.917 165 T HN 0.521 nan 8.240 nan 0.000 0.499 166 K N 1.283 121.687 120.400 0.006 0.000 2.074 166 K HA -0.189 4.131 4.320 -0.000 0.000 0.209 166 K C 1.077 177.694 176.600 0.028 0.000 1.048 166 K CA 1.896 58.196 56.287 0.021 0.000 0.926 166 K CB -0.315 32.182 32.500 -0.005 0.000 0.713 166 K HN 0.225 nan 8.250 nan 0.000 0.444 167 D N 0.578 120.991 120.400 0.021 0.000 2.363 167 D HA -0.035 4.605 4.640 -0.000 0.000 0.226 167 D C 1.302 177.626 176.300 0.039 0.000 1.020 167 D CA 0.472 54.487 54.000 0.025 0.000 0.892 167 D CB 0.173 40.983 40.800 0.016 0.000 0.900 167 D HN 0.287 nan 8.370 nan 0.000 0.531 168 L N -0.683 120.575 121.223 0.059 0.000 2.591 168 L HA 0.173 4.513 4.340 -0.000 0.000 0.228 168 L C 1.192 178.113 176.870 0.085 0.000 1.133 168 L CA 0.128 55.016 54.840 0.080 0.000 0.880 168 L CB -0.106 42.028 42.059 0.124 0.000 1.033 168 L HN 0.050 nan 8.230 nan 0.000 0.450 169 G N 0.439 109.273 108.800 0.057 0.000 2.272 169 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.280 169 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.280 169 G C 0.280 175.177 174.900 -0.006 0.000 1.067 169 G CA -0.071 45.051 45.100 0.037 0.000 0.902 169 G HN 0.330 nan 8.290 nan 0.000 0.500 170 c N 0.666 119.228 118.600 -0.063 0.000 2.634 170 c HA 0.402 4.972 4.570 -0.000 0.000 0.417 170 c C 0.688 174.386 174.090 -0.653 0.000 1.334 170 c CA -0.222 55.901 56.329 -0.343 0.000 1.829 170 c CB 0.547 42.882 42.510 -0.292 0.000 2.665 170 c HN 0.614 nan 8.230 nan 0.000 0.614 171 Q N 1.653 120.672 119.800 -1.302 0.000 2.342 171 Q HA 0.531 4.871 4.340 -0.000 0.000 0.267 171 Q C -1.208 174.311 176.000 -0.802 0.000 1.038 171 Q CA -0.377 54.895 55.803 -0.885 0.000 0.832 171 Q CB 1.965 30.224 28.738 -0.798 0.000 1.323 171 Q HN 0.730 nan 8.270 nan 0.000 0.448 172 Y N -0.083 120.122 120.300 -0.159 0.000 2.549 172 Y HA 0.309 4.859 4.550 0.000 0.000 0.339 172 Y C 0.054 175.758 175.900 -0.327 0.000 1.053 172 Y CA -1.019 56.931 58.100 -0.249 0.000 1.105 172 Y CB 1.531 39.963 38.460 -0.046 0.000 1.258 172 Y HN 0.425 nan 8.280 nan 0.000 0.478 173 D N 1.008 121.123 120.400 -0.475 0.000 2.432 173 D HA 0.164 4.804 4.640 -0.000 0.000 0.265 173 D C -0.291 175.978 176.300 -0.052 0.000 1.160 173 D CA -0.159 53.740 54.000 -0.168 0.000 0.911 173 D CB 0.454 41.229 40.800 -0.042 0.000 1.052 173 D HN 0.541 nan 8.370 nan 0.000 0.508 174 D N 1.899 122.308 120.400 0.016 0.000 2.312 174 D HA -0.100 4.540 4.640 -0.000 0.000 0.211 174 D C 1.429 177.749 176.300 0.034 0.000 0.964 174 D CA 0.685 54.701 54.000 0.026 0.000 0.877 174 D CB 0.606 41.433 40.800 0.045 0.000 0.924 174 D HN 0.415 nan 8.370 nan 0.000 0.515 175 Q N -0.241 119.594 119.800 0.060 0.000 2.046 175 Q HA -0.054 4.286 4.340 -0.000 0.000 0.200 175 Q C 1.848 177.893 176.000 0.075 0.000 0.975 175 Q CA 0.608 56.444 55.803 0.055 0.000 0.836 175 Q CB -0.546 28.230 28.738 0.063 0.000 0.896 175 Q HN 0.316 nan 8.270 nan 0.000 0.428 176 F N 1.002 120.962 119.950 0.016 0.000 2.126 176 F HA -0.229 4.298 4.527 -0.000 0.000 0.299 176 F C 1.977 177.809 175.800 0.054 0.000 1.096 176 F CA 1.919 59.952 58.000 0.056 0.000 1.255 176 F CB -0.412 38.690 39.000 0.170 0.000 0.997 176 F HN 0.187 nan 8.300 nan 0.000 0.479 177 T N -2.495 112.123 114.554 0.106 0.000 3.113 177 T HA 0.096 4.446 4.350 -0.000 0.000 0.256 177 T C 0.989 175.629 174.700 -0.099 0.000 1.131 177 T CA 0.361 62.459 62.100 -0.003 0.000 1.074 177 T CB -0.593 68.295 68.868 0.033 0.000 0.944 177 T HN 0.090 nan 8.240 nan 0.000 0.516 178 S N 1.955 117.600 115.700 -0.091 0.000 2.523 178 S HA 0.584 5.054 4.470 -0.000 0.000 0.275 178 S C -0.457 174.077 174.600 -0.111 0.000 1.281 178 S CA -0.629 57.515 58.200 -0.092 0.000 1.050 178 S CB 0.127 63.289 63.200 -0.063 0.000 0.937 178 S HN 0.442 nan 8.310 nan 0.000 0.492 179 L N 0.000 121.162 121.223 -0.101 0.000 2.949 179 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 179 L CA 0.000 54.783 54.840 -0.096 0.000 0.813 179 L CB 0.000 42.001 42.059 -0.096 0.000 0.961 179 L HN 0.000 nan 8.230 nan 0.000 0.502