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 2cn4_1_A DATA FIRST_RESID 2 DATA SEQUENCE AFSVNYDSSF GGYSIHDYLG QWASTFGDVN HTNGNVTDAN SGGFYGGSLS DATA SEQUENCE GSQYAISSTA NQVTAFVAGG NLTYTLFNEP AHTLYGQLDS LSFGDGLSGG DATA SEQUENCE DTSPYSIQVP DVSFGGLNLS SLQAQGHDGV VHQVVYGLMS GDTGALETAL DATA SEQUENCE NGILDDYGLS VNSTFDQVAA ATA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.640 177.584 0.093 0.000 1.274 2 A CA 0.000 52.079 52.037 0.071 0.000 0.836 2 A CB 0.000 19.034 19.000 0.057 0.000 0.831 3 F N 2.524 122.472 119.950 -0.004 0.000 2.578 3 F HA 0.483 5.008 4.527 -0.004 0.000 0.376 3 F C 0.782 176.580 175.800 -0.002 0.000 1.085 3 F CA 1.375 59.372 58.000 -0.006 0.000 1.260 3 F CB 0.628 39.624 39.000 -0.008 0.000 1.095 3 F HN 1.008 nan 8.300 nan 0.000 0.573 4 S N 5.443 120.703 115.700 -0.734 0.000 2.564 4 S HA 0.753 5.220 4.470 -0.004 0.000 0.274 4 S C -1.481 172.717 174.600 -0.670 0.000 1.124 4 S CA -0.939 56.941 58.200 -0.533 0.000 0.869 4 S CB 1.577 64.632 63.200 -0.243 0.000 1.105 4 S HN 0.839 nan 8.310 nan 0.000 0.472 5 V N 2.270 121.971 119.914 -0.356 0.000 2.531 5 V HA 0.589 4.706 4.120 -0.004 0.000 0.301 5 V C -1.496 174.601 176.094 0.005 0.000 1.034 5 V CA -0.634 61.548 62.300 -0.196 0.000 0.865 5 V CB 1.679 33.422 31.823 -0.133 0.000 0.995 5 V HN 1.008 nan 8.190 nan 0.000 0.424 6 N N 5.224 123.923 118.700 -0.003 0.000 2.370 6 N HA 0.696 5.433 4.740 -0.004 0.000 0.303 6 N C -1.595 173.987 175.510 0.120 0.000 1.103 6 N CA -0.125 52.926 53.050 0.003 0.000 0.848 6 N CB 2.140 40.577 38.487 -0.083 0.000 1.235 6 N HN 0.776 nan 8.380 nan 0.000 0.496 7 Y N -2.315 117.934 120.300 -0.085 0.000 2.565 7 Y HA 0.292 4.839 4.550 -0.004 0.000 0.330 7 Y C -0.836 175.063 175.900 -0.002 0.000 1.150 7 Y CA -1.330 56.734 58.100 -0.059 0.000 1.055 7 Y CB 0.500 38.925 38.460 -0.058 0.000 1.337 7 Y HN 0.265 nan 8.280 nan 0.000 0.457 8 D N 1.783 122.275 120.400 0.154 0.000 2.493 8 D HA -0.008 4.630 4.640 -0.004 0.000 0.240 8 D C 1.255 177.590 176.300 0.058 0.000 1.142 8 D CA 1.196 55.227 54.000 0.052 0.000 0.872 8 D CB 1.512 42.357 40.800 0.074 0.000 1.173 8 D HN 0.811 nan 8.370 nan 0.000 0.467 9 S N 1.944 117.604 115.700 -0.067 0.000 2.465 9 S HA -0.214 4.253 4.470 -0.004 0.000 0.241 9 S C 1.844 176.445 174.600 0.001 0.000 1.000 9 S CA 1.292 59.485 58.200 -0.010 0.000 0.964 9 S CB -0.361 62.800 63.200 -0.066 0.000 0.763 9 S HN 0.491 nan 8.310 nan 0.000 0.512 10 S N 0.870 116.458 115.700 -0.186 0.000 2.447 10 S HA 0.056 4.524 4.470 -0.004 0.000 0.233 10 S C 1.174 175.511 174.600 -0.437 0.000 1.006 10 S CA 0.400 58.406 58.200 -0.323 0.000 0.957 10 S CB -1.031 61.870 63.200 -0.498 0.000 0.773 10 S HN 0.632 nan 8.310 nan 0.000 0.507 11 F N 2.016 121.879 119.950 -0.144 0.000 2.773 11 F HA 0.375 4.899 4.527 -0.004 0.000 0.304 11 F C 2.388 178.130 175.800 -0.097 0.000 1.129 11 F CA -0.268 57.524 58.000 -0.346 0.000 1.378 11 F CB -0.408 38.348 39.000 -0.407 0.000 1.095 11 F HN 0.319 nan 8.300 nan 0.000 0.565 12 G N 0.603 109.520 108.800 0.194 0.000 2.469 12 G HA2 -0.236 3.722 3.960 -0.004 0.000 0.219 12 G HA3 -0.236 3.722 3.960 -0.004 0.000 0.219 12 G C 1.898 176.863 174.900 0.108 0.000 1.150 12 G CA 0.955 46.151 45.100 0.160 0.000 0.763 12 G HN 0.482 nan 8.290 nan 0.000 0.561 13 G N -1.300 107.623 108.800 0.204 0.000 3.042 13 G HA2 0.308 4.265 3.960 -0.004 0.000 0.212 13 G HA3 0.308 4.265 3.960 -0.004 0.000 0.212 13 G C 0.143 175.207 174.900 0.274 0.000 1.166 13 G CA -0.650 44.569 45.100 0.199 0.000 0.767 13 G HN 0.428 nan 8.290 nan 0.000 0.546 14 Y N 1.683 122.041 120.300 0.098 0.000 2.304 14 Y HA 0.310 4.858 4.550 -0.004 0.000 0.327 14 Y C 1.289 177.231 175.900 0.069 0.000 1.209 14 Y CA -0.843 57.332 58.100 0.125 0.000 1.299 14 Y CB 1.162 39.762 38.460 0.234 0.000 1.249 14 Y HN 0.114 nan 8.280 nan 0.000 0.519 15 S N 1.719 117.545 115.700 0.211 0.000 2.603 15 S HA 0.203 4.671 4.470 -0.004 0.000 0.268 15 S C 0.897 175.607 174.600 0.184 0.000 1.317 15 S CA -0.693 57.599 58.200 0.154 0.000 1.012 15 S CB 0.783 64.062 63.200 0.133 0.000 0.926 15 S HN 0.705 nan 8.310 nan 0.000 0.539 16 I N 0.712 121.363 120.570 0.134 0.000 2.208 16 I HA -0.201 3.966 4.170 -0.004 0.000 0.245 16 I C 2.648 178.868 176.117 0.171 0.000 1.097 16 I CA 2.075 63.455 61.300 0.132 0.000 1.363 16 I CB -0.595 37.461 38.000 0.094 0.000 1.051 16 I HN 0.930 nan 8.210 nan 0.000 0.413 17 H N 0.726 119.840 119.070 0.074 0.000 2.321 17 H HA -0.239 4.314 4.556 -0.004 0.000 0.300 17 H C 2.058 177.426 175.328 0.066 0.000 1.087 17 H CA 2.177 58.258 56.048 0.055 0.000 1.319 17 H CB -0.216 29.565 29.762 0.032 0.000 1.379 17 H HN 0.256 nan 8.280 nan 0.000 0.501 18 D N -0.849 119.587 120.400 0.061 0.000 2.092 18 D HA -0.244 4.393 4.640 -0.004 0.000 0.193 18 D C 1.946 178.280 176.300 0.057 0.000 0.994 18 D CA 1.597 55.607 54.000 0.017 0.000 0.828 18 D CB -0.376 40.474 40.800 0.083 0.000 0.963 18 D HN 0.491 nan 8.370 nan 0.000 0.450 19 Y N 1.427 121.787 120.300 0.100 0.000 2.128 19 Y HA -0.163 4.384 4.550 -0.004 0.000 0.284 19 Y C 2.328 178.230 175.900 0.003 0.000 1.154 19 Y CA 1.437 59.566 58.100 0.048 0.000 1.149 19 Y CB -0.573 37.807 38.460 -0.133 0.000 0.976 19 Y HN -0.042 nan 8.280 nan 0.000 0.505 20 L N -0.356 120.772 121.223 -0.159 0.000 2.201 20 L HA -0.123 4.215 4.340 -0.004 0.000 0.212 20 L C 2.645 179.427 176.870 -0.147 0.000 1.105 20 L CA 1.043 55.780 54.840 -0.173 0.000 0.775 20 L CB -1.033 41.001 42.059 -0.042 0.000 0.913 20 L HN 0.431 nan 8.230 nan 0.000 0.440 21 G N -0.914 107.758 108.800 -0.212 0.000 2.408 21 G HA2 -0.217 3.741 3.960 -0.004 0.000 0.217 21 G HA3 -0.217 3.741 3.960 -0.004 0.000 0.217 21 G C 1.533 176.357 174.900 -0.127 0.000 1.150 21 G CA 0.225 45.216 45.100 -0.182 0.000 0.776 21 G HN 0.370 nan 8.290 nan 0.000 0.542 22 Q N -1.306 118.396 119.800 -0.164 0.000 2.137 22 Q HA -0.047 4.291 4.340 -0.004 0.000 0.198 22 Q C 2.151 178.056 176.000 -0.158 0.000 0.960 22 Q CA 0.804 56.532 55.803 -0.125 0.000 0.847 22 Q CB -0.182 28.523 28.738 -0.055 0.000 0.915 22 Q HN 0.653 nan 8.270 nan 0.000 0.448 23 W N 1.311 122.317 121.300 -0.490 0.000 2.335 23 W HA -0.231 4.427 4.660 -0.004 0.000 0.311 23 W C 2.218 178.654 176.519 -0.139 0.000 1.213 23 W CA 2.134 59.262 57.345 -0.361 0.000 1.274 23 W CB -0.316 28.834 29.460 -0.515 0.000 1.148 23 W HN 0.090 nan 8.180 nan 0.000 0.498 24 A N 0.161 123.004 122.820 0.039 0.000 1.933 24 A HA -0.227 4.091 4.320 -0.004 0.000 0.218 24 A C 2.135 179.634 177.584 -0.141 0.000 1.175 24 A CA 2.690 54.691 52.037 -0.060 0.000 0.628 24 A CB -1.584 17.494 19.000 0.131 0.000 0.814 24 A HN 0.443 nan 8.150 nan 0.000 0.444 25 S N 0.220 115.851 115.700 -0.115 0.000 2.359 25 S HA -0.219 4.248 4.470 -0.004 0.000 0.224 25 S C 2.035 176.559 174.600 -0.128 0.000 1.035 25 S CA 2.383 60.526 58.200 -0.095 0.000 1.018 25 S CB -1.390 61.769 63.200 -0.070 0.000 0.876 25 S HN 0.831 nan 8.310 nan 0.000 0.448 26 T N -2.126 112.318 114.554 -0.184 0.000 3.014 26 T HA 0.130 4.477 4.350 -0.004 0.000 0.263 26 T C 1.512 176.064 174.700 -0.246 0.000 1.078 26 T CA 0.605 62.594 62.100 -0.185 0.000 1.135 26 T CB -0.778 67.994 68.868 -0.159 0.000 0.895 26 T HN 0.380 nan 8.240 nan 0.000 0.480 27 F N 2.722 122.326 119.950 -0.576 0.000 2.113 27 F HA 0.256 4.781 4.527 -0.003 0.000 0.297 27 F C 1.786 177.385 175.800 -0.335 0.000 1.103 27 F CA 1.354 58.984 58.000 -0.618 0.000 1.248 27 F CB -0.591 37.706 39.000 -1.172 0.000 0.999 27 F HN 0.580 nan 8.300 nan 0.000 0.475 28 G N -0.064 108.654 108.800 -0.137 0.000 2.509 28 G HA2 -0.282 3.676 3.960 -0.004 0.000 0.256 28 G HA3 -0.282 3.676 3.960 -0.004 0.000 0.256 28 G C -1.131 173.775 174.900 0.011 0.000 1.152 28 G CA 0.114 45.151 45.100 -0.106 0.000 0.951 28 G HN 0.528 nan 8.290 nan 0.000 0.559 29 D N -1.064 119.306 120.400 -0.049 0.000 2.855 29 D HA 0.522 5.159 4.640 -0.004 0.000 0.241 29 D C 0.836 177.122 176.300 -0.023 0.000 1.277 29 D CA 0.064 54.088 54.000 0.040 0.000 0.918 29 D CB 1.675 42.502 40.800 0.045 0.000 1.462 29 D HN 0.539 nan 8.370 nan 0.000 0.559 30 V N 3.781 123.717 119.914 0.036 0.000 3.217 30 V HA -0.051 4.067 4.120 -0.004 0.000 0.264 30 V C 0.878 177.007 176.094 0.057 0.000 1.135 30 V CA 0.991 63.297 62.300 0.009 0.000 1.142 30 V CB -1.068 30.812 31.823 0.095 0.000 0.754 30 V HN 0.842 nan 8.190 nan 0.000 0.484 31 N N 0.736 119.483 118.700 0.078 0.000 2.738 31 N HA -0.276 4.461 4.740 -0.004 0.000 0.249 31 N C -0.002 175.553 175.510 0.074 0.000 1.047 31 N CA 0.743 53.830 53.050 0.062 0.000 0.707 31 N CB -2.033 36.464 38.487 0.018 0.000 0.937 31 N HN 0.771 nan 8.380 nan 0.000 0.545 32 H N 0.161 119.258 119.070 0.045 0.000 3.198 32 H HA 0.332 4.886 4.556 -0.003 0.000 0.255 32 H C 0.384 175.737 175.328 0.042 0.000 1.729 32 H CA 1.078 57.155 56.048 0.048 0.000 1.495 32 H CB -0.183 29.619 29.762 0.067 0.000 1.807 32 H HN 0.358 nan 8.280 nan 0.000 0.554 33 T N 0.409 114.916 114.554 -0.079 0.000 2.887 33 T HA 0.279 4.627 4.350 -0.004 0.000 0.292 33 T C 0.006 174.657 174.700 -0.081 0.000 1.087 33 T CA -1.404 60.673 62.100 -0.037 0.000 1.009 33 T CB 1.040 69.909 68.868 0.001 0.000 1.203 33 T HN 0.295 nan 8.240 nan 0.000 0.518 34 N N 0.847 119.522 118.700 -0.041 0.000 2.414 34 N HA 0.374 5.111 4.740 -0.004 0.000 0.268 34 N C 1.461 176.944 175.510 -0.044 0.000 1.286 34 N CA 1.673 54.697 53.050 -0.042 0.000 0.896 34 N CB 0.280 38.756 38.487 -0.019 0.000 1.093 34 N HN 1.225 nan 8.380 nan 0.000 0.480 35 G N 2.469 111.237 108.800 -0.054 0.000 2.194 35 G HA2 -0.293 3.665 3.960 -0.004 0.000 0.236 35 G HA3 -0.293 3.665 3.960 -0.004 0.000 0.236 35 G C 0.589 175.459 174.900 -0.050 0.000 0.987 35 G CA 0.012 45.086 45.100 -0.044 0.000 0.635 35 G HN 0.621 nan 8.290 nan 0.000 0.520 36 N N -0.697 117.960 118.700 -0.071 0.000 2.197 36 N HA 0.399 5.136 4.740 -0.004 0.000 0.228 36 N C -0.275 175.177 175.510 -0.097 0.000 1.212 36 N CA 0.066 53.075 53.050 -0.067 0.000 0.883 36 N CB 1.690 40.145 38.487 -0.054 0.000 1.107 36 N HN 0.229 nan 8.380 nan 0.000 0.519 37 V N 1.525 121.358 119.914 -0.135 0.000 2.350 37 V HA 0.412 4.529 4.120 -0.004 0.000 0.276 37 V C 0.564 176.624 176.094 -0.056 0.000 1.028 37 V CA -0.334 61.868 62.300 -0.163 0.000 0.860 37 V CB 0.787 32.414 31.823 -0.328 0.000 0.990 37 V HN 0.258 nan 8.190 nan 0.000 0.453 38 T N 0.177 114.724 114.554 -0.011 0.000 2.676 38 T HA 0.346 4.693 4.350 -0.004 0.000 0.269 38 T C 0.802 175.533 174.700 0.053 0.000 0.952 38 T CA 0.049 62.160 62.100 0.018 0.000 1.040 38 T CB 1.415 70.290 68.868 0.012 0.000 1.352 38 T HN 0.529 nan 8.240 nan 0.000 0.554 39 D N 0.251 120.684 120.400 0.055 0.000 2.264 39 D HA 0.057 4.695 4.640 -0.004 0.000 0.208 39 D C 1.984 178.323 176.300 0.065 0.000 0.966 39 D CA 1.110 55.153 54.000 0.072 0.000 0.864 39 D CB -0.775 40.066 40.800 0.069 0.000 0.933 39 D HN 0.664 nan 8.370 nan 0.000 0.499 40 A N 0.882 123.730 122.820 0.047 0.000 2.067 40 A HA -0.119 4.199 4.320 -0.004 0.000 0.219 40 A C 1.504 179.113 177.584 0.042 0.000 1.158 40 A CA 1.457 53.514 52.037 0.034 0.000 0.661 40 A CB -0.443 18.565 19.000 0.014 0.000 0.801 40 A HN 0.450 nan 8.150 nan 0.000 0.452 41 N N -1.542 117.202 118.700 0.074 0.000 2.307 41 N HA -0.012 4.725 4.740 -0.004 0.000 0.248 41 N C 0.618 176.277 175.510 0.249 0.000 1.322 41 N CA 0.834 53.956 53.050 0.120 0.000 0.861 41 N CB -0.652 37.891 38.487 0.094 0.000 1.303 41 N HN 0.238 nan 8.380 nan 0.000 0.498 42 S N -0.873 114.952 115.700 0.207 0.000 2.446 42 S HA 0.387 4.854 4.470 -0.004 0.000 0.225 42 S C 1.230 175.902 174.600 0.121 0.000 1.016 42 S CA 0.563 58.925 58.200 0.270 0.000 0.943 42 S CB -0.503 62.825 63.200 0.214 0.000 0.786 42 S HN 0.783 nan 8.310 nan 0.000 0.508 43 G N -0.024 108.825 108.800 0.081 0.000 2.750 43 G HA2 0.323 4.280 3.960 -0.004 0.000 0.228 43 G HA3 0.323 4.280 3.960 -0.004 0.000 0.228 43 G C -0.067 174.841 174.900 0.014 0.000 1.367 43 G CA -0.415 44.694 45.100 0.015 0.000 0.871 43 G HN 1.600 nan 8.290 nan 0.000 0.560 44 G N -2.194 106.567 108.800 -0.066 0.000 2.677 44 G HA2 0.743 4.700 3.960 -0.004 0.000 0.291 44 G HA3 0.743 4.700 3.960 -0.004 0.000 0.291 44 G C -1.421 173.400 174.900 -0.132 0.000 1.435 44 G CA -0.610 44.491 45.100 0.002 0.000 0.826 44 G HN 0.880 nan 8.290 nan 0.000 0.491 45 F N -0.104 119.923 119.950 0.128 0.000 2.492 45 F HA 0.628 5.152 4.527 -0.005 0.000 0.327 45 F C -0.285 175.627 175.800 0.186 0.000 1.079 45 F CA -0.660 57.420 58.000 0.133 0.000 0.967 45 F CB 2.394 41.454 39.000 0.099 0.000 1.169 45 F HN 0.550 nan 8.300 nan 0.000 0.472 46 Y N 0.489 120.938 120.300 0.249 0.000 2.429 46 Y HA 0.568 5.115 4.550 -0.005 0.000 0.342 46 Y C 0.531 176.526 175.900 0.158 0.000 1.004 46 Y CA -0.220 57.976 58.100 0.161 0.000 1.075 46 Y CB 2.022 40.528 38.460 0.078 0.000 1.214 46 Y HN 0.771 nan 8.280 nan 0.000 0.455 47 G N 2.535 110.850 108.800 -0.809 0.000 2.194 47 G HA2 -0.188 3.769 3.960 -0.004 0.000 0.236 47 G HA3 -0.188 3.769 3.960 -0.004 0.000 0.236 47 G C 0.224 174.964 174.900 -0.267 0.000 0.987 47 G CA -0.081 44.569 45.100 -0.749 0.000 0.635 47 G HN 1.299 nan 8.290 nan 0.000 0.520 48 G N -0.153 108.573 108.800 -0.124 0.000 2.461 48 G HA2 0.783 4.740 3.960 -0.004 0.000 0.329 48 G HA3 0.783 4.740 3.960 -0.004 0.000 0.329 48 G C 0.204 175.075 174.900 -0.049 0.000 1.170 48 G CA 0.722 45.779 45.100 -0.071 0.000 0.935 48 G HN 1.408 nan 8.290 nan 0.000 0.492 49 S N -0.727 114.943 115.700 -0.049 0.000 2.718 49 S HA 0.767 5.235 4.470 -0.004 0.000 0.300 49 S C -0.418 174.182 174.600 -0.001 0.000 1.117 49 S CA -0.821 57.357 58.200 -0.036 0.000 1.002 49 S CB 1.483 64.668 63.200 -0.026 0.000 1.092 49 S HN 0.471 nan 8.310 nan 0.000 0.542 50 L N 1.062 122.314 121.223 0.049 0.000 2.334 50 L HA 0.718 5.056 4.340 -0.004 0.000 0.276 50 L C 0.049 176.946 176.870 0.046 0.000 1.014 50 L CA -0.418 54.467 54.840 0.075 0.000 0.815 50 L CB 2.035 44.192 42.059 0.164 0.000 1.268 50 L HN 0.701 nan 8.230 nan 0.000 0.428 51 S N -0.021 115.693 115.700 0.023 0.000 2.661 51 S HA 0.972 5.439 4.470 -0.004 0.000 0.285 51 S C -0.591 174.020 174.600 0.018 0.000 1.138 51 S CA -0.349 57.849 58.200 -0.004 0.000 0.855 51 S CB 2.348 65.532 63.200 -0.026 0.000 1.136 51 S HN 0.945 nan 8.310 nan 0.000 0.484 52 G N 0.322 109.129 108.800 0.012 0.000 2.358 52 G HA2 0.308 4.266 3.960 -0.004 0.000 0.301 52 G HA3 0.308 4.266 3.960 -0.004 0.000 0.301 52 G C 0.148 175.068 174.900 0.034 0.000 1.539 52 G CA 0.140 45.259 45.100 0.033 0.000 0.893 52 G HN 0.910 nan 8.290 nan 0.000 0.636 53 S N -1.047 114.676 115.700 0.038 0.000 2.562 53 S HA 0.266 4.733 4.470 -0.004 0.000 0.221 53 S C 0.673 175.313 174.600 0.066 0.000 0.975 53 S CA 0.840 59.064 58.200 0.040 0.000 0.918 53 S CB 0.069 63.286 63.200 0.028 0.000 0.772 53 S HN 0.642 nan 8.310 nan 0.000 0.531 54 Q N -0.548 119.312 119.800 0.100 0.000 2.377 54 Q HA 0.498 4.835 4.340 -0.004 0.000 0.279 54 Q C -2.151 173.959 176.000 0.183 0.000 1.049 54 Q CA -0.803 55.082 55.803 0.137 0.000 0.825 54 Q CB 2.165 31.011 28.738 0.180 0.000 1.401 54 Q HN 0.450 nan 8.270 nan 0.000 0.404 55 Y N 0.615 120.905 120.300 -0.018 0.000 2.425 55 Y HA 0.789 5.337 4.550 -0.003 0.000 0.344 55 Y C -1.660 174.036 175.900 -0.340 0.000 0.969 55 Y CA -0.553 57.471 58.100 -0.126 0.000 1.052 55 Y CB 1.655 40.050 38.460 -0.107 0.000 1.215 55 Y HN 0.732 nan 8.280 nan 0.000 0.451 56 A N 6.616 128.581 122.820 -1.426 0.000 2.515 56 A HA 0.828 5.146 4.320 -0.004 0.000 0.298 56 A C -2.084 174.604 177.584 -1.493 0.000 1.059 56 A CA -0.720 50.445 52.037 -1.453 0.000 0.698 56 A CB 1.449 19.503 19.000 -1.576 0.000 1.289 56 A HN 0.902 nan 8.150 nan 0.000 0.404 57 I N 0.880 120.721 120.570 -1.214 0.000 2.841 57 I HA 0.597 4.764 4.170 -0.004 0.000 0.298 57 I C -0.319 175.484 176.117 -0.524 0.000 1.304 57 I CA -0.187 60.641 61.300 -0.788 0.000 1.019 57 I CB 2.335 39.956 38.000 -0.632 0.000 1.282 57 I HN 0.876 nan 8.210 nan 0.000 0.432 58 S N 4.119 119.633 115.700 -0.309 0.000 2.578 58 S HA 0.542 5.009 4.470 -0.004 0.000 0.301 58 S C -0.230 174.310 174.600 -0.099 0.000 1.091 58 S CA -0.573 57.521 58.200 -0.176 0.000 1.032 58 S CB 1.751 64.869 63.200 -0.137 0.000 1.064 58 S HN 0.699 nan 8.310 nan 0.000 0.508 59 S N 0.829 116.502 115.700 -0.046 0.000 2.558 59 S HA 0.166 4.633 4.470 -0.004 0.000 0.288 59 S C 1.455 176.042 174.600 -0.021 0.000 1.318 59 S CA 0.240 58.431 58.200 -0.015 0.000 1.056 59 S CB 0.012 63.215 63.200 0.005 0.000 0.853 59 S HN 1.017 nan 8.310 nan 0.000 0.505 60 T N 2.241 116.787 114.554 -0.013 0.000 3.065 60 T HA 0.253 4.600 4.350 -0.004 0.000 0.252 60 T C 1.734 176.432 174.700 -0.004 0.000 1.099 60 T CA 0.430 62.524 62.100 -0.010 0.000 1.063 60 T CB -0.171 68.693 68.868 -0.006 0.000 0.948 60 T HN 0.616 nan 8.240 nan 0.000 0.506 61 A N 3.364 126.184 122.820 -0.001 0.000 1.897 61 A HA 0.006 4.323 4.320 -0.004 0.000 0.215 61 A C 2.116 179.700 177.584 0.000 0.000 1.181 61 A CA 1.373 53.411 52.037 0.001 0.000 0.620 61 A CB -0.615 18.387 19.000 0.004 0.000 0.821 61 A HN 0.846 nan 8.150 nan 0.000 0.443 62 N N -2.956 115.743 118.700 -0.001 0.000 2.143 62 N HA 0.109 4.847 4.740 -0.004 0.000 0.222 62 N C -0.101 175.405 175.510 -0.007 0.000 1.264 62 N CA 0.481 53.529 53.050 -0.002 0.000 0.897 62 N CB 0.221 38.709 38.487 0.001 0.000 1.092 62 N HN 0.345 nan 8.380 nan 0.000 0.516 63 Q N -0.641 119.152 119.800 -0.012 0.000 2.439 63 Q HA -0.175 4.163 4.340 -0.004 0.000 0.247 63 Q C 0.327 176.314 176.000 -0.023 0.000 0.899 63 Q CA 0.934 56.724 55.803 -0.020 0.000 1.201 63 Q CB -1.483 27.245 28.738 -0.017 0.000 1.608 63 Q HN 0.421 nan 8.270 nan 0.000 0.563 64 V N -1.613 118.291 119.914 -0.016 0.000 3.054 64 V HA 0.021 4.138 4.120 -0.004 0.000 0.227 64 V C 0.864 176.953 176.094 -0.008 0.000 1.252 64 V CA 1.238 63.530 62.300 -0.013 0.000 1.279 64 V CB 0.854 32.674 31.823 -0.006 0.000 1.118 64 V HN 0.271 nan 8.190 nan 0.000 0.504 65 T N 2.518 117.076 114.554 0.008 0.000 2.908 65 T HA 0.510 4.858 4.350 -0.004 0.000 0.301 65 T C -0.122 174.596 174.700 0.029 0.000 1.019 65 T CA 0.880 63.001 62.100 0.035 0.000 1.152 65 T CB 0.556 69.455 68.868 0.051 0.000 0.966 65 T HN 0.673 nan 8.240 nan 0.000 0.540 66 A N 2.621 125.471 122.820 0.050 0.000 2.602 66 A HA 0.863 5.180 4.320 -0.004 0.000 0.290 66 A C -1.369 176.264 177.584 0.080 0.000 1.114 66 A CA -1.104 50.924 52.037 -0.015 0.000 0.683 66 A CB 1.406 20.329 19.000 -0.129 0.000 1.281 66 A HN 0.844 nan 8.150 nan 0.000 0.416 67 F N -1.141 118.712 119.950 -0.162 0.000 2.626 67 F HA 0.827 5.352 4.527 -0.004 0.000 0.311 67 F C -1.444 174.160 175.800 -0.327 0.000 1.088 67 F CA -1.210 56.610 58.000 -0.300 0.000 0.949 67 F CB 1.571 40.337 39.000 -0.390 0.000 1.322 67 F HN 0.359 nan 8.300 nan 0.000 0.461 68 V N 2.579 122.395 119.914 -0.163 0.000 2.443 68 V HA 0.759 4.876 4.120 -0.004 0.000 0.293 68 V C -0.229 175.873 176.094 0.013 0.000 1.021 68 V CA -0.713 61.472 62.300 -0.190 0.000 0.848 68 V CB 1.143 32.880 31.823 -0.143 0.000 0.998 68 V HN 1.169 nan 8.190 nan 0.000 0.424 69 A N 3.828 126.706 122.820 0.095 0.000 2.276 69 A HA 0.819 5.136 4.320 -0.004 0.000 0.300 69 A C 0.474 178.117 177.584 0.098 0.000 1.235 69 A CA 0.064 52.192 52.037 0.152 0.000 0.867 69 A CB 0.742 19.902 19.000 0.267 0.000 1.137 69 A HN 1.032 nan 8.150 nan 0.000 0.527 70 G N 0.386 109.233 108.800 0.078 0.000 2.400 70 G HA2 0.725 4.683 3.960 -0.004 0.000 0.333 70 G HA3 0.725 4.683 3.960 -0.004 0.000 0.333 70 G C 0.219 175.158 174.900 0.065 0.000 1.143 70 G CA 0.044 45.185 45.100 0.069 0.000 0.914 70 G HN 1.793 nan 8.290 nan 0.000 0.480 71 G N 0.035 108.867 108.800 0.055 0.000 2.530 71 G HA2 0.119 4.077 3.960 -0.004 0.000 0.081 71 G HA3 0.119 4.077 3.960 -0.004 0.000 0.081 71 G C -0.990 173.929 174.900 0.032 0.000 1.062 71 G CA -0.240 44.887 45.100 0.044 0.000 1.108 71 G HN 0.988 nan 8.290 nan 0.000 0.466 72 N N 0.340 119.052 118.700 0.020 0.000 2.640 72 N HA 0.559 5.297 4.740 -0.004 0.000 0.262 72 N C -1.196 174.294 175.510 -0.034 0.000 1.174 72 N CA -0.388 52.663 53.050 0.001 0.000 0.791 72 N CB 0.680 39.170 38.487 0.006 0.000 1.279 72 N HN 0.431 nan 8.380 nan 0.000 0.535 73 L N 1.635 122.829 121.223 -0.048 0.000 2.346 73 L HA 0.628 4.966 4.340 -0.004 0.000 0.274 73 L C 0.225 176.988 176.870 -0.179 0.000 1.007 73 L CA -0.694 54.081 54.840 -0.109 0.000 0.818 73 L CB 2.088 44.122 42.059 -0.042 0.000 1.284 73 L HN 0.375 nan 8.230 nan 0.000 0.424 74 T N -0.330 113.993 114.554 -0.385 0.000 2.909 74 T HA 0.533 4.881 4.350 -0.004 0.000 0.299 74 T C -1.657 172.882 174.700 -0.268 0.000 1.073 74 T CA -0.493 61.396 62.100 -0.350 0.000 0.999 74 T CB 1.602 70.237 68.868 -0.389 0.000 1.098 74 T HN 0.414 nan 8.240 nan 0.000 0.477 75 Y N 2.777 122.975 120.300 -0.169 0.000 2.331 75 Y HA 0.431 4.979 4.550 -0.004 0.000 0.334 75 Y C 1.412 177.307 175.900 -0.008 0.000 0.960 75 Y CA -0.490 57.572 58.100 -0.063 0.000 1.130 75 Y CB 2.034 40.442 38.460 -0.086 0.000 1.164 75 Y HN 0.903 nan 8.280 nan 0.000 0.458 76 T N 3.563 117.898 114.554 -0.366 0.000 3.035 76 T HA -0.039 4.308 4.350 -0.004 0.000 0.268 76 T C 1.369 175.735 174.700 -0.557 0.000 1.109 76 T CA 1.078 62.990 62.100 -0.313 0.000 1.119 76 T CB -0.136 68.611 68.868 -0.202 0.000 0.900 76 T HN 0.780 nan 8.240 nan 0.000 0.503 77 L N 0.038 120.572 121.223 -1.149 0.000 5.712 77 L HA -0.300 4.037 4.340 -0.004 0.000 0.053 77 L C 1.093 177.289 176.870 -1.123 0.000 2.787 77 L CA 2.343 56.559 54.840 -1.039 0.000 1.527 77 L CB -1.418 40.397 42.059 -0.407 0.000 2.908 77 L HN 0.327 nan 8.230 nan 0.000 0.994 78 F N 0.413 120.127 119.950 -0.394 0.000 2.727 78 F HA 0.234 4.758 4.527 -0.005 0.000 0.302 78 F C 1.067 176.726 175.800 -0.236 0.000 1.097 78 F CA -0.299 57.511 58.000 -0.317 0.000 1.330 78 F CB -0.173 38.757 39.000 -0.115 0.000 1.084 78 F HN 0.246 nan 8.300 nan 0.000 0.578 79 N N 1.413 120.040 118.700 -0.122 0.000 2.525 79 N HA 0.054 4.791 4.740 -0.004 0.000 0.271 79 N C 0.096 175.526 175.510 -0.133 0.000 1.194 79 N CA -0.017 52.968 53.050 -0.110 0.000 0.964 79 N CB 0.536 38.958 38.487 -0.109 0.000 1.126 79 N HN 0.051 nan 8.380 nan 0.000 0.452 80 E N 1.429 121.571 120.200 -0.097 0.000 2.331 80 E HA 0.262 4.609 4.350 -0.004 0.000 0.272 80 E C -1.987 174.540 176.600 -0.122 0.000 1.036 80 E CA -1.535 54.803 56.400 -0.103 0.000 0.864 80 E CB 0.150 29.803 29.700 -0.077 0.000 1.035 80 E HN 0.367 nan 8.360 nan 0.000 0.408 81 P HA 0.145 nan 4.420 nan 0.000 0.276 81 P C -0.703 176.510 177.300 -0.146 0.000 1.243 81 P CA -0.339 62.673 63.100 -0.147 0.000 0.768 81 P CB 0.593 32.188 31.700 -0.174 0.000 0.856 82 A N 4.089 126.827 122.820 -0.137 0.000 2.540 82 A HA 0.010 4.328 4.320 -0.004 0.000 0.239 82 A C 0.607 178.164 177.584 -0.045 0.000 1.061 82 A CA 0.181 52.110 52.037 -0.179 0.000 0.758 82 A CB -0.892 18.071 19.000 -0.062 0.000 0.991 82 A HN 0.774 nan 8.150 nan 0.000 0.502 83 H N 0.226 119.186 119.070 -0.184 0.000 2.677 83 H HA -0.123 4.430 4.556 -0.004 0.000 0.321 83 H C -0.346 175.069 175.328 0.144 0.000 1.171 83 H CA 1.257 57.214 56.048 -0.152 0.000 1.139 83 H CB -2.156 27.640 29.762 0.057 0.000 1.515 83 H HN 0.649 nan 8.280 nan 0.000 0.423 84 T N 1.868 116.472 114.554 0.084 0.000 2.770 84 T HA 0.405 4.753 4.350 -0.004 0.000 0.283 84 T C 0.479 175.429 174.700 0.417 0.000 0.988 84 T CA -0.716 61.551 62.100 0.278 0.000 0.957 84 T CB 1.816 70.765 68.868 0.135 0.000 0.930 84 T HN 0.182 nan 8.240 nan 0.000 0.443 85 L N 6.179 127.754 121.223 0.588 0.000 2.276 85 L HA 0.629 4.967 4.340 -0.004 0.000 0.286 85 L C -0.871 176.208 176.870 0.348 0.000 1.061 85 L CA -0.276 54.782 54.840 0.363 0.000 0.807 85 L CB -0.172 41.967 42.059 0.133 0.000 1.177 85 L HN 0.710 nan 8.230 nan 0.000 0.429 86 Y N 3.137 123.507 120.300 0.116 0.000 2.644 86 Y HA 0.975 5.522 4.550 -0.004 0.000 0.338 86 Y C 0.142 176.079 175.900 0.062 0.000 1.119 86 Y CA -0.416 57.732 58.100 0.081 0.000 1.060 86 Y CB 1.106 39.599 38.460 0.055 0.000 1.294 86 Y HN 0.920 nan 8.280 nan 0.000 0.472 87 G N 0.710 109.595 108.800 0.142 0.000 2.250 87 G HA2 0.102 4.060 3.960 -0.004 0.000 0.196 87 G HA3 0.102 4.060 3.960 -0.004 0.000 0.196 87 G C -1.833 173.107 174.900 0.066 0.000 1.308 87 G CA -0.720 44.408 45.100 0.046 0.000 1.207 87 G HN 0.738 nan 8.290 nan 0.000 0.505 88 Q N 0.227 120.048 119.800 0.036 0.000 2.333 88 Q HA 0.624 4.962 4.340 -0.004 0.000 0.265 88 Q C -1.247 174.778 176.000 0.042 0.000 0.989 88 Q CA -0.727 55.102 55.803 0.044 0.000 0.842 88 Q CB 1.504 30.266 28.738 0.039 0.000 1.262 88 Q HN 0.774 nan 8.270 nan 0.000 0.451 89 L N 4.397 125.650 121.223 0.050 0.000 2.264 89 L HA 0.275 4.612 4.340 -0.004 0.000 0.287 89 L C 0.413 177.318 176.870 0.057 0.000 1.039 89 L CA 0.371 55.243 54.840 0.054 0.000 0.829 89 L CB 1.076 43.166 42.059 0.053 0.000 1.211 89 L HN 0.651 nan 8.230 nan 0.000 0.427 90 D N 1.577 122.014 120.400 0.061 0.000 2.259 90 D HA 0.070 4.707 4.640 -0.004 0.000 0.216 90 D C 0.274 176.626 176.300 0.086 0.000 0.961 90 D CA 0.950 54.990 54.000 0.067 0.000 0.878 90 D CB 0.542 41.377 40.800 0.059 0.000 1.009 90 D HN 0.553 nan 8.370 nan 0.000 0.490 91 S N -0.847 114.906 115.700 0.089 0.000 2.618 91 S HA 0.651 5.119 4.470 -0.004 0.000 0.277 91 S C -1.492 173.171 174.600 0.104 0.000 1.138 91 S CA -0.976 57.291 58.200 0.112 0.000 0.844 91 S CB 2.170 65.423 63.200 0.089 0.000 1.127 91 S HN 0.035 nan 8.310 nan 0.000 0.474 92 L N 1.862 123.163 121.223 0.130 0.000 2.580 92 L HA 0.610 4.947 4.340 -0.004 0.000 0.266 92 L C -1.017 175.827 176.870 -0.044 0.000 0.955 92 L CA -0.043 54.816 54.840 0.033 0.000 0.886 92 L CB 1.776 43.930 42.059 0.158 0.000 1.263 92 L HN 0.956 nan 8.230 nan 0.000 0.406 93 S N 3.995 119.558 115.700 -0.228 0.000 2.473 93 S HA 0.806 5.274 4.470 -0.004 0.000 0.307 93 S C -0.806 173.580 174.600 -0.357 0.000 1.094 93 S CA -0.430 57.664 58.200 -0.177 0.000 1.070 93 S CB 1.273 64.433 63.200 -0.068 0.000 1.019 93 S HN 0.251 nan 8.310 nan 0.000 0.480 94 F N 1.153 121.146 119.950 0.072 0.000 2.508 94 F HA 0.865 5.389 4.527 -0.005 0.000 0.325 94 F C 0.955 176.765 175.800 0.016 0.000 1.090 94 F CA -0.176 57.871 58.000 0.078 0.000 0.945 94 F CB 2.246 41.295 39.000 0.081 0.000 1.156 94 F HN 0.894 nan 8.300 nan 0.000 0.463 95 G N 1.364 110.274 108.800 0.183 0.000 2.399 95 G HA2 0.265 4.222 3.960 -0.004 0.000 0.256 95 G HA3 0.265 4.222 3.960 -0.004 0.000 0.256 95 G C -2.306 172.626 174.900 0.054 0.000 1.236 95 G CA -0.850 44.302 45.100 0.088 0.000 0.914 95 G HN 0.339 nan 8.290 nan 0.000 0.482 96 D N 0.536 120.948 120.400 0.021 0.000 2.278 96 D HA 0.622 5.259 4.640 -0.004 0.000 0.245 96 D C 0.591 176.886 176.300 -0.008 0.000 1.052 96 D CA 1.244 55.248 54.000 0.006 0.000 0.834 96 D CB 1.205 42.006 40.800 0.003 0.000 1.194 96 D HN 1.671 nan 8.370 nan 0.000 0.481 97 G N 0.604 109.394 108.800 -0.017 0.000 2.721 97 G HA2 0.044 4.002 3.960 -0.004 0.000 0.686 97 G HA3 0.044 4.002 3.960 -0.004 0.000 0.686 97 G C -1.448 173.434 174.900 -0.030 0.000 1.236 97 G CA -0.878 44.209 45.100 -0.022 0.000 0.786 97 G HN 0.461 nan 8.290 nan 0.000 0.616 98 L N 1.827 123.033 121.223 -0.029 0.000 2.439 98 L HA 0.811 5.149 4.340 -0.004 0.000 0.270 98 L C 0.411 177.296 176.870 0.024 0.000 0.972 98 L CA 0.243 55.071 54.840 -0.020 0.000 0.836 98 L CB 2.044 44.057 42.059 -0.076 0.000 1.255 98 L HN 1.568 nan 8.230 nan 0.000 0.404 99 S N 2.639 118.367 115.700 0.047 0.000 2.677 99 S HA 1.020 5.487 4.470 -0.004 0.000 0.304 99 S C 0.250 174.875 174.600 0.041 0.000 1.108 99 S CA -0.140 58.080 58.200 0.034 0.000 0.944 99 S CB 1.612 64.814 63.200 0.004 0.000 1.127 99 S HN 1.748 nan 8.310 nan 0.000 0.511 100 G N 0.334 109.109 108.800 -0.042 0.000 2.562 100 G HA2 0.295 4.252 3.960 -0.004 0.000 0.250 100 G HA3 0.295 4.252 3.960 -0.004 0.000 0.250 100 G C 0.789 175.443 174.900 -0.409 0.000 1.269 100 G CA 0.699 45.704 45.100 -0.158 0.000 0.919 100 G HN 2.571 nan 8.290 nan 0.000 0.574 101 G N -2.371 106.000 108.800 -0.715 0.000 2.201 101 G HA2 -0.078 3.880 3.960 -0.004 0.000 0.212 101 G HA3 -0.078 3.880 3.960 -0.004 0.000 0.212 101 G C 0.490 175.037 174.900 -0.590 0.000 0.994 101 G CA 1.207 45.511 45.100 -1.326 0.000 0.644 101 G HN 1.129 nan 8.290 nan 0.000 0.508 102 D N -0.263 119.941 120.400 -0.327 0.000 3.061 102 D HA 0.183 4.821 4.640 -0.004 0.000 0.243 102 D C 2.394 178.618 176.300 -0.126 0.000 1.572 102 D CA 1.842 55.737 54.000 -0.176 0.000 1.269 102 D CB -0.767 39.962 40.800 -0.119 0.000 1.023 102 D HN 0.379 nan 8.370 nan 0.000 0.280 103 T N -1.033 113.461 114.554 -0.100 0.000 3.144 103 T HA 0.254 4.602 4.350 -0.004 0.000 0.249 103 T C 0.610 175.264 174.700 -0.076 0.000 1.089 103 T CA -0.222 61.836 62.100 -0.071 0.000 0.989 103 T CB -0.202 68.636 68.868 -0.050 0.000 0.992 103 T HN 0.138 nan 8.240 nan 0.000 0.540 104 S N 0.078 115.713 115.700 -0.108 0.000 2.588 104 S HA 0.725 5.193 4.470 -0.004 0.000 0.275 104 S C -3.427 171.086 174.600 -0.145 0.000 1.130 104 S CA -1.738 56.402 58.200 -0.099 0.000 0.855 104 S CB 1.709 64.860 63.200 -0.081 0.000 1.116 104 S HN -0.057 nan 8.310 nan 0.000 0.472 105 P HA 0.204 nan 4.420 nan 0.000 0.269 105 P C -0.753 176.480 177.300 -0.113 0.000 1.215 105 P CA -0.200 62.842 63.100 -0.098 0.000 0.780 105 P CB -0.021 31.663 31.700 -0.026 0.000 0.898 106 Y N 0.470 120.733 120.300 -0.061 0.000 2.702 106 Y HA 0.170 4.717 4.550 -0.006 0.000 0.336 106 Y C 1.308 177.166 175.900 -0.070 0.000 1.235 106 Y CA 0.970 59.021 58.100 -0.082 0.000 1.492 106 Y CB 0.280 38.668 38.460 -0.121 0.000 1.308 106 Y HN 0.350 nan 8.280 nan 0.000 0.589 107 S N 2.977 118.749 115.700 0.120 0.000 2.536 107 S HA 0.541 5.009 4.470 -0.004 0.000 0.271 107 S C -1.233 173.377 174.600 0.017 0.000 1.134 107 S CA -1.151 57.074 58.200 0.042 0.000 0.897 107 S CB 1.244 64.453 63.200 0.016 0.000 1.094 107 S HN 0.408 nan 8.310 nan 0.000 0.473 108 I N 2.955 123.519 120.570 -0.011 0.000 2.529 108 I HA 0.141 4.308 4.170 -0.004 0.000 0.284 108 I C 1.656 177.766 176.117 -0.012 0.000 1.082 108 I CA 0.213 61.500 61.300 -0.021 0.000 1.406 108 I CB 0.635 38.621 38.000 -0.023 0.000 1.405 108 I HN 0.899 nan 8.210 nan 0.000 0.548 109 Q N 4.029 123.822 119.800 -0.012 0.000 2.062 109 Q HA 0.028 4.365 4.340 -0.004 0.000 0.196 109 Q C -0.001 175.992 176.000 -0.013 0.000 0.967 109 Q CA 1.120 56.916 55.803 -0.011 0.000 0.832 109 Q CB 0.256 28.988 28.738 -0.011 0.000 0.899 109 Q HN 0.533 nan 8.270 nan 0.000 0.442 110 V N 3.354 123.260 119.914 -0.013 0.000 2.266 110 V HA 0.245 4.363 4.120 -0.004 0.000 0.266 110 V C -2.392 173.693 176.094 -0.015 0.000 1.036 110 V CA -1.666 60.625 62.300 -0.015 0.000 0.828 110 V CB 0.656 32.470 31.823 -0.014 0.000 1.081 110 V HN 0.102 nan 8.190 nan 0.000 0.449 111 P HA 0.223 nan 4.420 nan 0.000 0.271 111 P C -0.111 177.165 177.300 -0.039 0.000 1.216 111 P CA 0.125 63.212 63.100 -0.022 0.000 0.771 111 P CB 1.668 33.349 31.700 -0.032 0.000 0.864 112 D N 1.178 121.560 120.400 -0.030 0.000 2.355 112 D HA 0.091 4.729 4.640 -0.004 0.000 0.233 112 D C 0.360 176.559 176.300 -0.168 0.000 0.997 112 D CA 1.117 55.067 54.000 -0.083 0.000 0.920 112 D CB 0.196 40.968 40.800 -0.048 0.000 1.063 112 D HN 0.115 nan 8.370 nan 0.000 0.465 113 V N -0.224 119.619 119.914 -0.119 0.000 3.087 113 V HA 0.527 4.644 4.120 -0.004 0.000 0.306 113 V C -1.057 174.984 176.094 -0.088 0.000 1.187 113 V CA -0.624 61.528 62.300 -0.247 0.000 0.999 113 V CB 2.353 33.960 31.823 -0.361 0.000 1.049 113 V HN 0.349 nan 8.190 nan 0.000 0.431 114 S N 2.475 118.023 115.700 -0.253 0.000 2.550 114 S HA 0.841 5.309 4.470 -0.004 0.000 0.270 114 S C -1.519 172.863 174.600 -0.362 0.000 1.145 114 S CA -0.660 57.443 58.200 -0.162 0.000 0.852 114 S CB 1.767 64.938 63.200 -0.049 0.000 1.119 114 S HN 0.368 nan 8.310 nan 0.000 0.465 115 F N 0.643 120.694 119.950 0.168 0.000 2.507 115 F HA 0.797 5.321 4.527 -0.004 0.000 0.325 115 F C 0.875 176.726 175.800 0.084 0.000 1.116 115 F CA -0.362 57.718 58.000 0.132 0.000 0.930 115 F CB 2.437 41.528 39.000 0.152 0.000 1.146 115 F HN 1.028 nan 8.300 nan 0.000 0.447 116 G N -0.142 108.796 108.800 0.230 0.000 2.568 116 G HA2 0.484 4.442 3.960 -0.004 0.000 0.313 116 G HA3 0.484 4.442 3.960 -0.004 0.000 0.313 116 G C 0.366 175.348 174.900 0.137 0.000 1.227 116 G CA -0.673 44.516 45.100 0.148 0.000 0.979 116 G HN 1.204 nan 8.290 nan 0.000 0.486 117 G N -0.870 107.991 108.800 0.103 0.000 2.305 117 G HA2 -0.173 3.784 3.960 -0.004 0.000 0.287 117 G HA3 -0.173 3.784 3.960 -0.004 0.000 0.287 117 G C 0.953 175.908 174.900 0.092 0.000 1.036 117 G CA 0.442 45.596 45.100 0.090 0.000 0.887 117 G HN 0.580 nan 8.290 nan 0.000 0.505 118 L N 0.093 121.370 121.223 0.090 0.000 2.093 118 L HA 0.103 4.441 4.340 -0.004 0.000 0.208 118 L C 1.818 178.721 176.870 0.055 0.000 1.085 118 L CA 1.823 56.705 54.840 0.069 0.000 0.755 118 L CB -1.166 40.928 42.059 0.058 0.000 0.904 118 L HN 0.719 nan 8.230 nan 0.000 0.435 119 N N -0.964 117.770 118.700 0.056 0.000 2.735 119 N HA -0.232 4.505 4.740 -0.004 0.000 0.248 119 N C -0.594 174.941 175.510 0.042 0.000 1.083 119 N CA 0.373 53.453 53.050 0.049 0.000 0.703 119 N CB -1.233 37.284 38.487 0.050 0.000 1.005 119 N HN 0.251 nan 8.380 nan 0.000 0.550 120 L N 0.289 121.537 121.223 0.042 0.000 2.289 120 L HA 0.551 4.888 4.340 -0.004 0.000 0.285 120 L C 0.506 177.405 176.870 0.049 0.000 1.049 120 L CA -0.391 54.473 54.840 0.040 0.000 0.804 120 L CB 1.562 43.642 42.059 0.034 0.000 1.195 120 L HN 0.349 nan 8.230 nan 0.000 0.428 121 S N 1.226 116.957 115.700 0.052 0.000 2.564 121 S HA 0.806 5.274 4.470 -0.004 0.000 0.274 121 S C -0.861 173.784 174.600 0.074 0.000 1.124 121 S CA -0.745 57.494 58.200 0.066 0.000 0.869 121 S CB 2.230 65.467 63.200 0.062 0.000 1.105 121 S HN 0.425 nan 8.310 nan 0.000 0.472 122 S N 1.330 117.092 115.700 0.104 0.000 2.536 122 S HA 0.580 5.047 4.470 -0.004 0.000 0.271 122 S C -1.191 173.489 174.600 0.134 0.000 1.134 122 S CA -0.809 57.455 58.200 0.107 0.000 0.897 122 S CB 1.023 64.299 63.200 0.127 0.000 1.094 122 S HN 0.666 nan 8.310 nan 0.000 0.473 123 L N 2.873 124.131 121.223 0.059 0.000 2.418 123 L HA 0.404 4.741 4.340 -0.004 0.000 0.265 123 L C 1.994 178.770 176.870 -0.157 0.000 1.143 123 L CA 0.313 55.144 54.840 -0.016 0.000 0.809 123 L CB 0.366 42.397 42.059 -0.047 0.000 1.124 123 L HN 0.919 nan 8.230 nan 0.000 0.456 124 Q N 2.089 121.577 119.800 -0.520 0.000 2.152 124 Q HA -0.218 4.120 4.340 -0.004 0.000 0.206 124 Q C 1.661 177.443 176.000 -0.364 0.000 0.985 124 Q CA 2.317 57.622 55.803 -0.831 0.000 0.863 124 Q CB 0.265 28.330 28.738 -1.122 0.000 0.904 124 Q HN 0.850 nan 8.270 nan 0.000 0.422 125 A N 0.092 122.765 122.820 -0.244 0.000 2.119 125 A HA -0.147 4.171 4.320 -0.004 0.000 0.217 125 A C 1.737 179.250 177.584 -0.118 0.000 1.153 125 A CA 0.997 52.939 52.037 -0.159 0.000 0.692 125 A CB -0.234 18.694 19.000 -0.120 0.000 0.799 125 A HN 0.511 nan 8.150 nan 0.000 0.458 126 Q N -0.839 118.902 119.800 -0.097 0.000 2.369 126 Q HA 0.203 4.540 4.340 -0.004 0.000 0.206 126 Q C 1.504 177.460 176.000 -0.074 0.000 0.963 126 Q CA 0.299 56.064 55.803 -0.063 0.000 0.894 126 Q CB -0.258 28.465 28.738 -0.025 0.000 0.965 126 Q HN 0.782 nan 8.270 nan 0.000 0.475 127 G N 1.100 109.841 108.800 -0.099 0.000 2.574 127 G HA2 -0.394 3.563 3.960 -0.004 0.000 0.286 127 G HA3 -0.394 3.563 3.960 -0.004 0.000 0.286 127 G C 0.208 175.046 174.900 -0.104 0.000 1.212 127 G CA 0.544 45.573 45.100 -0.119 0.000 0.979 127 G HN 0.592 nan 8.290 nan 0.000 0.557 128 H N 0.967 119.814 119.070 -0.372 0.000 2.524 128 H HA 0.021 4.575 4.556 -0.004 0.000 0.282 128 H C 1.736 176.940 175.328 -0.207 0.000 1.016 128 H CA 0.615 56.307 56.048 -0.593 0.000 1.270 128 H CB 0.194 29.695 29.762 -0.435 0.000 1.394 128 H HN 0.374 nan 8.280 nan 0.000 0.568 129 D N 0.699 121.103 120.400 0.006 0.000 2.317 129 D HA -0.025 4.612 4.640 -0.004 0.000 0.211 129 D C 1.427 177.757 176.300 0.051 0.000 0.966 129 D CA 0.244 54.264 54.000 0.033 0.000 0.876 129 D CB -0.352 40.453 40.800 0.007 0.000 0.927 129 D HN 0.296 nan 8.370 nan 0.000 0.519 130 G N 0.788 109.621 108.800 0.055 0.000 2.484 130 G HA2 0.084 4.041 3.960 -0.004 0.000 0.235 130 G HA3 0.084 4.041 3.960 -0.004 0.000 0.235 130 G C 1.272 176.242 174.900 0.118 0.000 1.282 130 G CA -0.431 44.720 45.100 0.084 0.000 0.857 130 G HN 0.110 nan 8.290 nan 0.000 0.571 131 V N 2.717 122.685 119.914 0.091 0.000 2.427 131 V HA -0.156 3.962 4.120 -0.004 0.000 0.248 131 V C 2.789 178.937 176.094 0.090 0.000 1.051 131 V CA 2.125 64.472 62.300 0.078 0.000 1.048 131 V CB -0.327 31.526 31.823 0.050 0.000 0.666 131 V HN 0.497 nan 8.190 nan 0.000 0.456 132 V N 0.039 120.017 119.914 0.106 0.000 2.307 132 V HA -0.279 3.838 4.120 -0.004 0.000 0.245 132 V C 2.357 178.518 176.094 0.112 0.000 1.045 132 V CA 2.607 64.966 62.300 0.098 0.000 1.024 132 V CB -0.943 30.944 31.823 0.106 0.000 0.651 132 V HN 0.863 nan 8.190 nan 0.000 0.449 133 H N -0.127 118.984 119.070 0.068 0.000 2.321 133 H HA -0.172 4.382 4.556 -0.004 0.000 0.300 133 H C 2.411 177.780 175.328 0.068 0.000 1.087 133 H CA 2.133 58.216 56.048 0.059 0.000 1.319 133 H CB 0.052 29.847 29.762 0.054 0.000 1.379 133 H HN 0.435 nan 8.280 nan 0.000 0.501 134 Q N -0.370 119.571 119.800 0.235 0.000 2.084 134 Q HA -0.129 4.208 4.340 -0.004 0.000 0.202 134 Q C 2.515 178.559 176.000 0.073 0.000 0.978 134 Q CA 1.653 57.561 55.803 0.176 0.000 0.844 134 Q CB 0.085 28.906 28.738 0.138 0.000 0.898 134 Q HN 0.359 nan 8.270 nan 0.000 0.426 135 V N -0.127 119.810 119.914 0.037 0.000 2.244 135 V HA -0.227 3.890 4.120 -0.004 0.000 0.244 135 V C 2.195 178.254 176.094 -0.059 0.000 1.042 135 V CA 1.520 63.810 62.300 -0.016 0.000 1.006 135 V CB -0.405 31.408 31.823 -0.016 0.000 0.641 135 V HN 0.181 nan 8.190 nan 0.000 0.446 136 V N -1.213 118.675 119.914 -0.044 0.000 2.307 136 V HA -0.260 3.858 4.120 -0.004 0.000 0.245 136 V C 2.218 178.301 176.094 -0.018 0.000 1.045 136 V CA 2.214 64.494 62.300 -0.034 0.000 1.024 136 V CB -0.782 31.049 31.823 0.014 0.000 0.651 136 V HN 0.620 nan 8.190 nan 0.000 0.449 137 Y N 1.952 122.113 120.300 -0.231 0.000 2.224 137 Y HA -0.079 4.468 4.550 -0.004 0.000 0.289 137 Y C 2.329 178.168 175.900 -0.102 0.000 1.146 137 Y CA 1.286 59.248 58.100 -0.230 0.000 1.182 137 Y CB -0.865 37.334 38.460 -0.435 0.000 0.983 137 Y HN 0.201 nan 8.280 nan 0.000 0.524 138 G N 0.363 109.117 108.800 -0.076 0.000 2.491 138 G HA2 -0.289 3.669 3.960 -0.004 0.000 0.218 138 G HA3 -0.289 3.669 3.960 -0.004 0.000 0.218 138 G C 1.705 176.508 174.900 -0.161 0.000 1.180 138 G CA 1.424 46.456 45.100 -0.112 0.000 0.774 138 G HN 0.451 nan 8.290 nan 0.000 0.562 139 L N -0.317 120.802 121.223 -0.173 0.000 2.141 139 L HA -0.011 4.326 4.340 -0.004 0.000 0.209 139 L C 3.056 179.916 176.870 -0.016 0.000 1.094 139 L CA 0.819 55.538 54.840 -0.202 0.000 0.763 139 L CB -0.316 41.359 42.059 -0.640 0.000 0.908 139 L HN 0.245 nan 8.230 nan 0.000 0.437 140 M N -0.955 118.656 119.600 0.017 0.000 2.213 140 M HA -0.141 4.337 4.480 -0.004 0.000 0.263 140 M C 1.752 177.974 176.300 -0.131 0.000 1.062 140 M CA 1.407 56.725 55.300 0.031 0.000 1.105 140 M CB -0.151 32.416 32.600 -0.055 0.000 1.385 140 M HN 0.096 nan 8.290 nan 0.000 0.417 141 S N -0.358 115.181 115.700 -0.268 0.000 2.634 141 S HA 0.297 4.764 4.470 -0.004 0.000 0.221 141 S C 1.251 175.784 174.600 -0.112 0.000 0.952 141 S CA 0.359 58.419 58.200 -0.232 0.000 0.930 141 S CB 0.031 63.026 63.200 -0.343 0.000 0.780 141 S HN 0.714 nan 8.310 nan 0.000 0.498 142 G N 2.310 111.069 108.800 -0.067 0.000 2.179 142 G HA2 -0.251 3.707 3.960 -0.004 0.000 0.257 142 G HA3 -0.251 3.707 3.960 -0.004 0.000 0.257 142 G C -0.365 174.508 174.900 -0.046 0.000 1.010 142 G CA 0.292 45.371 45.100 -0.035 0.000 0.736 142 G HN 0.524 nan 8.290 nan 0.000 0.513 143 D N 0.157 120.517 120.400 -0.067 0.000 2.453 143 D HA 0.525 5.162 4.640 -0.004 0.000 0.238 143 D C 1.568 177.829 176.300 -0.064 0.000 1.088 143 D CA 0.182 54.148 54.000 -0.057 0.000 0.854 143 D CB 0.712 41.481 40.800 -0.051 0.000 1.076 143 D HN 0.171 nan 8.370 nan 0.000 0.533 144 T N -0.034 114.483 114.554 -0.063 0.000 3.107 144 T HA 0.177 4.525 4.350 -0.004 0.000 0.249 144 T C 1.790 176.450 174.700 -0.067 0.000 1.096 144 T CA 0.273 62.327 62.100 -0.077 0.000 1.012 144 T CB 0.324 69.136 68.868 -0.093 0.000 0.977 144 T HN 0.276 nan 8.240 nan 0.000 0.527 145 G N 1.707 110.479 108.800 -0.047 0.000 2.446 145 G HA2 -0.024 3.933 3.960 -0.004 0.000 0.217 145 G HA3 -0.024 3.933 3.960 -0.004 0.000 0.217 145 G C 1.788 176.668 174.900 -0.034 0.000 1.168 145 G CA 0.644 45.723 45.100 -0.036 0.000 0.771 145 G HN 0.685 nan 8.290 nan 0.000 0.551 146 A N 0.290 123.094 122.820 -0.025 0.000 1.930 146 A HA 0.162 4.479 4.320 -0.004 0.000 0.217 146 A C 2.333 179.895 177.584 -0.037 0.000 1.175 146 A CA 1.236 53.264 52.037 -0.015 0.000 0.627 146 A CB -0.384 18.621 19.000 0.009 0.000 0.815 146 A HN 0.361 nan 8.150 nan 0.000 0.443 147 L N -0.312 120.875 121.223 -0.060 0.000 2.017 147 L HA -0.192 4.146 4.340 -0.004 0.000 0.208 147 L C 2.429 179.230 176.870 -0.115 0.000 1.073 147 L CA 2.153 56.939 54.840 -0.089 0.000 0.745 147 L CB -0.536 41.465 42.059 -0.098 0.000 0.894 147 L HN 0.526 nan 8.230 nan 0.000 0.432 148 E N -0.882 119.256 120.200 -0.103 0.000 2.110 148 E HA -0.193 4.154 4.350 -0.004 0.000 0.193 148 E C 1.910 178.461 176.600 -0.081 0.000 0.988 148 E CA 1.722 58.059 56.400 -0.106 0.000 0.804 148 E CB -0.055 29.593 29.700 -0.087 0.000 0.745 148 E HN 0.518 nan 8.360 nan 0.000 0.458 149 T N 0.945 115.464 114.554 -0.057 0.000 2.746 149 T HA -0.162 4.186 4.350 -0.004 0.000 0.267 149 T C 1.979 176.655 174.700 -0.040 0.000 1.039 149 T CA 1.277 63.354 62.100 -0.039 0.000 1.142 149 T CB -0.171 68.683 68.868 -0.023 0.000 0.866 149 T HN 0.248 nan 8.240 nan 0.000 0.444 150 A N 0.993 123.784 122.820 -0.048 0.000 1.898 150 A HA 0.082 4.399 4.320 -0.004 0.000 0.216 150 A C 2.289 179.834 177.584 -0.065 0.000 1.181 150 A CA 1.019 53.029 52.037 -0.046 0.000 0.620 150 A CB -0.746 18.228 19.000 -0.044 0.000 0.819 150 A HN 0.464 nan 8.150 nan 0.000 0.442 151 L N -0.339 120.817 121.223 -0.112 0.000 2.093 151 L HA -0.184 4.154 4.340 -0.004 0.000 0.208 151 L C 2.270 179.094 176.870 -0.077 0.000 1.085 151 L CA 1.075 55.831 54.840 -0.141 0.000 0.755 151 L CB -0.568 41.343 42.059 -0.247 0.000 0.904 151 L HN 0.345 nan 8.230 nan 0.000 0.435 152 N N 0.405 119.067 118.700 -0.063 0.000 2.166 152 N HA -0.131 4.606 4.740 -0.004 0.000 0.186 152 N C 1.840 177.344 175.510 -0.010 0.000 1.019 152 N CA 1.443 54.472 53.050 -0.034 0.000 0.856 152 N CB -0.517 37.950 38.487 -0.034 0.000 0.993 152 N HN 0.336 nan 8.380 nan 0.000 0.426 153 G N 0.680 109.472 108.800 -0.012 0.000 2.418 153 G HA2 -0.170 3.787 3.960 -0.004 0.000 0.217 153 G HA3 -0.170 3.787 3.960 -0.004 0.000 0.217 153 G C 1.650 176.562 174.900 0.019 0.000 1.158 153 G CA 0.524 45.625 45.100 0.000 0.000 0.771 153 G HN 0.284 nan 8.290 nan 0.000 0.545 154 I N 0.121 120.709 120.570 0.031 0.000 2.277 154 I HA 0.008 4.176 4.170 -0.004 0.000 0.243 154 I C 2.546 178.768 176.117 0.174 0.000 1.094 154 I CA 0.472 61.824 61.300 0.086 0.000 1.393 154 I CB -0.151 37.896 38.000 0.079 0.000 1.078 154 I HN 0.061 nan 8.210 nan 0.000 0.417 155 L N 0.352 121.654 121.223 0.132 0.000 2.265 155 L HA -0.220 4.118 4.340 -0.004 0.000 0.215 155 L C 1.959 178.939 176.870 0.184 0.000 1.117 155 L CA 0.998 55.949 54.840 0.186 0.000 0.782 155 L CB -0.609 41.477 42.059 0.045 0.000 0.914 155 L HN 0.272 nan 8.230 nan 0.000 0.441 156 D N 0.233 120.686 120.400 0.089 0.000 2.182 156 D HA -0.255 4.383 4.640 -0.004 0.000 0.201 156 D C 1.781 178.089 176.300 0.014 0.000 0.986 156 D CA 1.064 55.089 54.000 0.042 0.000 0.847 156 D CB 0.059 40.867 40.800 0.012 0.000 0.942 156 D HN 0.164 nan 8.370 nan 0.000 0.467 157 D N -1.580 118.803 120.400 -0.028 0.000 2.264 157 D HA -0.147 4.490 4.640 -0.004 0.000 0.208 157 D C 0.622 176.732 176.300 -0.316 0.000 0.966 157 D CA 0.813 54.683 54.000 -0.217 0.000 0.864 157 D CB -0.022 40.554 40.800 -0.373 0.000 0.933 157 D HN 0.401 nan 8.370 nan 0.000 0.499 158 Y N -1.407 118.891 120.300 -0.002 0.000 2.507 158 Y HA 0.359 4.906 4.550 -0.004 0.000 0.254 158 Y C 1.700 177.598 175.900 -0.004 0.000 1.171 158 Y CA 0.051 58.151 58.100 -0.000 0.000 1.238 158 Y CB 0.579 39.041 38.460 0.003 0.000 1.148 158 Y HN -0.050 nan 8.280 nan 0.000 0.525 159 G N 0.997 109.860 108.800 0.105 0.000 2.198 159 G HA2 -0.271 3.687 3.960 -0.004 0.000 0.260 159 G HA3 -0.271 3.687 3.960 -0.004 0.000 0.260 159 G C -0.234 174.702 174.900 0.061 0.000 1.025 159 G CA 0.408 45.545 45.100 0.062 0.000 0.769 159 G HN 0.329 nan 8.290 nan 0.000 0.507 160 L N -0.748 120.522 121.223 0.079 0.000 2.235 160 L HA 0.919 5.256 4.340 -0.004 0.000 0.260 160 L C 0.738 177.617 176.870 0.015 0.000 1.025 160 L CA -0.379 54.483 54.840 0.036 0.000 0.836 160 L CB 2.108 44.180 42.059 0.023 0.000 1.395 160 L HN 0.540 nan 8.230 nan 0.000 0.443 161 S N -1.610 114.078 115.700 -0.020 0.000 2.790 161 S HA 0.277 4.744 4.470 -0.004 0.000 0.292 161 S C 0.333 174.890 174.600 -0.072 0.000 1.197 161 S CA -0.062 58.116 58.200 -0.036 0.000 0.851 161 S CB 0.969 64.151 63.200 -0.029 0.000 1.217 161 S HN 0.468 nan 8.310 nan 0.000 0.526 162 V N -0.357 119.509 119.914 -0.081 0.000 2.970 162 V HA 0.098 4.216 4.120 -0.004 0.000 0.260 162 V C 1.330 177.363 176.094 -0.102 0.000 1.100 162 V CA 1.430 63.665 62.300 -0.109 0.000 1.122 162 V CB -1.294 30.468 31.823 -0.102 0.000 0.721 162 V HN 0.737 nan 8.190 nan 0.000 0.483 163 N N 1.009 119.666 118.700 -0.073 0.000 2.521 163 N HA 0.054 4.791 4.740 -0.004 0.000 0.188 163 N C 0.736 176.206 175.510 -0.067 0.000 1.146 163 N CA 0.528 53.542 53.050 -0.060 0.000 0.893 163 N CB -0.032 38.431 38.487 -0.039 0.000 0.975 163 N HN 0.538 nan 8.380 nan 0.000 0.451 164 S N 0.282 115.930 115.700 -0.087 0.000 2.592 164 S HA 0.195 4.663 4.470 -0.004 0.000 0.271 164 S C 0.926 175.439 174.600 -0.146 0.000 1.326 164 S CA -0.645 57.499 58.200 -0.092 0.000 1.024 164 S CB 1.267 64.416 63.200 -0.085 0.000 0.921 164 S HN 0.353 nan 8.310 nan 0.000 0.527 165 T N -0.452 114.041 114.554 -0.102 0.000 2.849 165 T HA 0.382 4.730 4.350 -0.004 0.000 0.284 165 T C 0.848 175.464 174.700 -0.141 0.000 1.004 165 T CA -0.519 61.527 62.100 -0.090 0.000 1.021 165 T CB 0.027 68.903 68.868 0.013 0.000 1.013 165 T HN 0.350 nan 8.240 nan 0.000 0.527 166 F N 0.540 120.484 119.950 -0.011 0.000 2.161 166 F HA -0.058 4.467 4.527 -0.003 0.000 0.300 166 F C 2.347 178.131 175.800 -0.028 0.000 1.089 166 F CA 1.434 59.420 58.000 -0.024 0.000 1.282 166 F CB -0.418 38.555 39.000 -0.045 0.000 1.010 166 F HN 0.544 nan 8.300 nan 0.000 0.485 167 D N -0.227 120.254 120.400 0.135 0.000 2.144 167 D HA -0.163 4.474 4.640 -0.004 0.000 0.199 167 D C 2.197 178.513 176.300 0.026 0.000 0.984 167 D CA 1.097 55.136 54.000 0.066 0.000 0.834 167 D CB -0.468 40.362 40.800 0.050 0.000 0.955 167 D HN 0.391 nan 8.370 nan 0.000 0.465 168 Q N 0.079 119.882 119.800 0.005 0.000 2.079 168 Q HA -0.079 4.258 4.340 -0.004 0.000 0.200 168 Q C 2.361 178.339 176.000 -0.036 0.000 0.974 168 Q CA 0.816 56.610 55.803 -0.015 0.000 0.840 168 Q CB 0.118 28.841 28.738 -0.025 0.000 0.898 168 Q HN 0.156 nan 8.270 nan 0.000 0.430 169 V N 0.759 120.636 119.914 -0.062 0.000 2.358 169 V HA -0.223 3.895 4.120 -0.004 0.000 0.246 169 V C 2.212 178.253 176.094 -0.088 0.000 1.047 169 V CA 1.700 63.937 62.300 -0.105 0.000 1.035 169 V CB -0.852 30.899 31.823 -0.120 0.000 0.658 169 V HN 0.367 nan 8.190 nan 0.000 0.452 170 A N -0.036 122.771 122.820 -0.021 0.000 1.969 170 A HA -0.049 4.268 4.320 -0.004 0.000 0.218 170 A C 2.387 179.962 177.584 -0.016 0.000 1.169 170 A CA 1.891 53.923 52.037 -0.008 0.000 0.635 170 A CB -0.586 18.429 19.000 0.025 0.000 0.810 170 A HN 0.545 nan 8.150 nan 0.000 0.445 171 A N -0.201 122.612 122.820 -0.011 0.000 1.898 171 A HA 0.244 4.561 4.320 -0.004 0.000 0.216 171 A C 2.463 180.049 177.584 0.005 0.000 1.181 171 A CA 1.834 53.872 52.037 0.001 0.000 0.620 171 A CB -0.888 18.117 19.000 0.008 0.000 0.819 171 A HN 0.979 nan 8.150 nan 0.000 0.442 172 A N -0.442 122.370 122.820 -0.013 0.000 1.968 172 A HA 0.001 4.318 4.320 -0.004 0.000 0.217 172 A C 2.245 179.846 177.584 0.028 0.000 1.169 172 A CA 2.096 54.152 52.037 0.032 0.000 0.638 172 A CB -1.023 18.005 19.000 0.046 0.000 0.812 172 A HN 0.727 nan 8.150 nan 0.000 0.446 173 T N -2.639 111.838 114.554 -0.128 0.000 3.129 173 T HA 0.552 4.900 4.350 -0.004 0.000 0.251 173 T C 0.875 175.580 174.700 0.010 0.000 1.117 173 T CA 0.486 62.511 62.100 -0.126 0.000 1.034 173 T CB -0.376 68.328 68.868 -0.273 0.000 0.968 173 T HN 0.517 nan 8.240 nan 0.000 0.526 174 A N 0.000 122.831 122.820 0.018 0.000 2.254 174 A HA 0.000 4.317 4.320 -0.004 0.000 0.244 174 A CA 0.000 52.056 52.037 0.032 0.000 0.836 174 A CB 0.000 19.014 19.000 0.023 0.000 0.831 174 A HN 0.000 nan 8.150 nan 0.000 0.486