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 2g75_1_D DATA FIRST_RESID 2 DATA SEQUENCE SYELTQPPSV SVAPGKTARI TcGGNNIGSK SVHWYQQKPG QAPVLVVYDD DATA SEQUENCE SDRPSGIPER FSGSNSGNTA TLTISRVEAG DEADYYcQVW DSSDYVFGTG DATA SEQUENCE TKVTVLGQPK ANPTVTLFPP SSEEFQANKA TLVcLISDFY PGAVTVAWKA DATA SEQUENCE DGSPVKAGVE TTKPSKQSNN KYAASSYLSL TPEQWKSHRS YScQVTHEGS DATA SEQUENCE TVEKTVAPTE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.657 174.600 0.096 0.000 1.055 2 S CA 0.000 58.216 58.200 0.026 0.000 1.107 2 S CB 0.000 63.215 63.200 0.025 0.000 0.593 3 Y N 1.025 121.285 120.300 -0.067 0.000 2.618 3 Y HA 0.792 5.342 4.550 0.000 0.000 0.326 3 Y C -0.506 175.377 175.900 -0.030 0.000 1.168 3 Y CA -1.169 56.896 58.100 -0.058 0.000 1.269 3 Y CB 1.473 39.880 38.460 -0.088 0.000 1.388 3 Y HN 0.913 nan 8.280 nan 0.000 0.528 4 E N 2.245 122.106 120.200 -0.564 0.000 2.321 4 E HA 0.416 4.767 4.350 0.001 0.000 0.278 4 E C -1.772 174.491 176.600 -0.563 0.000 0.902 4 E CA -0.648 55.507 56.400 -0.407 0.000 0.758 4 E CB 2.482 32.058 29.700 -0.208 0.000 1.213 4 E HN 0.487 nan 8.360 nan 0.000 0.426 5 L N 2.293 123.343 121.223 -0.288 0.000 2.305 5 L HA 0.462 4.803 4.340 0.001 0.000 0.284 5 L C -0.392 176.427 176.870 -0.085 0.000 1.013 5 L CA -0.550 54.167 54.840 -0.205 0.000 0.819 5 L CB 1.879 43.865 42.059 -0.122 0.000 1.227 5 L HN 0.497 nan 8.230 nan 0.000 0.417 6 T N 2.563 117.077 114.554 -0.067 0.000 2.867 6 T HA 0.511 4.862 4.350 0.001 0.000 0.282 6 T C -0.484 174.233 174.700 0.028 0.000 1.000 6 T CA -0.577 61.514 62.100 -0.015 0.000 1.042 6 T CB 1.869 70.726 68.868 -0.020 0.000 0.973 6 T HN 0.483 nan 8.240 nan 0.000 0.465 7 Q N 2.187 122.015 119.800 0.047 0.000 2.345 7 Q HA 0.376 4.717 4.340 0.001 0.000 0.275 7 Q C -2.634 173.399 176.000 0.055 0.000 1.063 7 Q CA -2.228 53.622 55.803 0.079 0.000 0.819 7 Q CB 2.725 31.528 28.738 0.108 0.000 1.356 7 Q HN 0.390 nan 8.270 nan 0.000 0.418 8 P HA 0.030 nan 4.420 nan 0.000 0.268 8 P C -2.280 175.036 177.300 0.027 0.000 1.205 8 P CA -0.944 62.176 63.100 0.032 0.000 0.771 8 P CB 0.874 32.590 31.700 0.026 0.000 0.858 9 P HA -0.041 nan 4.420 nan 0.000 0.221 9 P C -0.006 177.297 177.300 0.006 0.000 1.150 9 P CA 0.915 64.020 63.100 0.008 0.000 0.800 9 P CB 0.442 32.145 31.700 0.006 0.000 0.787 10 S N -1.021 114.682 115.700 0.005 0.000 2.541 10 S HA 0.517 4.987 4.470 0.001 0.000 0.280 10 S C -0.865 173.737 174.600 0.003 0.000 1.112 10 S CA -0.563 57.639 58.200 0.003 0.000 0.925 10 S CB 2.571 65.764 63.200 -0.012 0.000 1.067 10 S HN -0.237 nan 8.310 nan 0.000 0.479 11 V N 2.385 122.304 119.914 0.008 0.000 2.559 11 V HA 0.402 4.523 4.120 0.001 0.000 0.289 11 V C -0.715 175.381 176.094 0.003 0.000 1.036 11 V CA -0.586 61.712 62.300 -0.004 0.000 0.887 11 V CB 1.633 33.446 31.823 -0.017 0.000 1.022 11 V HN 0.880 nan 8.190 nan 0.000 0.442 12 S N 3.442 119.141 115.700 -0.002 0.000 2.489 12 S HA 0.812 5.283 4.470 0.001 0.000 0.291 12 S C -0.452 174.152 174.600 0.006 0.000 1.151 12 S CA -0.601 57.606 58.200 0.011 0.000 1.082 12 S CB 2.120 65.322 63.200 0.003 0.000 1.019 12 S HN 0.697 nan 8.310 nan 0.000 0.492 13 V N 1.731 121.656 119.914 0.018 0.000 2.971 13 V HA 0.831 4.951 4.120 0.001 0.000 0.309 13 V C -0.724 175.383 176.094 0.022 0.000 1.130 13 V CA -0.852 61.450 62.300 0.003 0.000 0.964 13 V CB 1.874 33.680 31.823 -0.028 0.000 1.029 13 V HN 1.059 nan 8.190 nan 0.000 0.427 14 A N 7.434 130.262 122.820 0.013 0.000 2.354 14 A HA 0.786 5.106 4.320 0.001 0.000 0.269 14 A C -2.498 175.091 177.584 0.009 0.000 1.109 14 A CA -1.493 50.556 52.037 0.021 0.000 0.800 14 A CB 0.262 19.271 19.000 0.015 0.000 1.045 14 A HN 0.732 nan 8.150 nan 0.000 0.489 15 P HA 0.120 nan 4.420 nan 0.000 0.264 15 P C 1.008 178.305 177.300 -0.004 0.000 1.183 15 P CA 1.672 64.776 63.100 0.007 0.000 0.763 15 P CB 0.778 32.485 31.700 0.012 0.000 0.807 16 G N 2.058 110.851 108.800 -0.012 0.000 2.383 16 G HA2 -0.217 3.744 3.960 0.001 0.000 0.229 16 G HA3 -0.217 3.744 3.960 0.001 0.000 0.229 16 G C 0.452 175.334 174.900 -0.030 0.000 1.089 16 G CA -0.024 45.065 45.100 -0.018 0.000 0.640 16 G HN 0.562 nan 8.290 nan 0.000 0.510 17 K N 0.985 121.366 120.400 -0.030 0.000 2.156 17 K HA 0.450 4.770 4.320 0.001 0.000 0.242 17 K C 0.341 176.903 176.600 -0.064 0.000 1.033 17 K CA 0.544 56.806 56.287 -0.040 0.000 0.878 17 K CB 0.477 32.958 32.500 -0.032 0.000 1.057 17 K HN 0.317 nan 8.250 nan 0.000 0.505 18 T N -0.445 114.064 114.554 -0.075 0.000 2.829 18 T HA 0.543 4.894 4.350 0.001 0.000 0.282 18 T C -0.945 173.681 174.700 -0.123 0.000 0.990 18 T CA -0.713 61.322 62.100 -0.109 0.000 1.028 18 T CB 0.718 69.524 68.868 -0.103 0.000 0.951 18 T HN 0.486 nan 8.240 nan 0.000 0.460 19 A N 5.217 127.932 122.820 -0.175 0.000 2.304 19 A HA 0.777 5.098 4.320 0.001 0.000 0.323 19 A C -0.183 177.261 177.584 -0.234 0.000 1.195 19 A CA -0.871 51.054 52.037 -0.186 0.000 0.826 19 A CB 0.767 19.643 19.000 -0.207 0.000 1.184 19 A HN 0.894 nan 8.150 nan 0.000 0.496 20 R N 2.083 122.470 120.500 -0.188 0.000 2.409 20 R HA 0.538 4.878 4.340 0.001 0.000 0.313 20 R C -1.425 174.765 176.300 -0.183 0.000 0.953 20 R CA -0.270 55.712 56.100 -0.197 0.000 0.849 20 R CB 1.682 31.905 30.300 -0.129 0.000 1.171 20 R HN 0.672 nan 8.270 nan 0.000 0.458 21 I N 2.824 123.235 120.570 -0.264 0.000 2.355 21 I HA 0.231 4.401 4.170 0.001 0.000 0.288 21 I C 0.563 176.633 176.117 -0.077 0.000 0.999 21 I CA -0.629 60.557 61.300 -0.189 0.000 1.163 21 I CB 1.930 39.748 38.000 -0.302 0.000 1.316 21 I HN 0.600 nan 8.210 nan 0.000 0.454 22 T N 1.806 116.401 114.554 0.067 0.000 2.934 22 T HA 0.532 4.883 4.350 0.001 0.000 0.283 22 T C -0.504 174.373 174.700 0.294 0.000 1.005 22 T CA -0.742 61.459 62.100 0.170 0.000 1.041 22 T CB 1.950 70.871 68.868 0.089 0.000 1.042 22 T HN 0.663 nan 8.240 nan 0.000 0.505 23 c N 1.765 120.536 118.600 0.284 0.000 2.516 23 c HA 0.842 5.412 4.570 0.001 0.000 0.338 23 c C 0.306 174.443 174.090 0.079 0.000 1.132 23 c CA -0.099 56.333 56.329 0.172 0.000 1.310 23 c CB 0.115 42.677 42.510 0.085 0.000 1.898 23 c HN 1.294 nan 8.230 nan 0.000 0.452 24 G N 3.223 112.039 108.800 0.026 0.000 2.461 24 G HA2 0.815 4.776 3.960 0.001 0.000 0.323 24 G HA3 0.815 4.776 3.960 0.001 0.000 0.323 24 G C -0.342 174.520 174.900 -0.063 0.000 1.229 24 G CA 0.015 45.116 45.100 0.002 0.000 0.941 24 G HN 1.503 nan 8.290 nan 0.000 0.477 25 G N 0.440 109.219 108.800 -0.036 0.000 2.646 25 G HA2 0.406 4.367 3.960 0.001 0.000 0.291 25 G HA3 0.406 4.367 3.960 0.001 0.000 0.291 25 G C -0.885 174.090 174.900 0.125 0.000 1.445 25 G CA -1.010 44.036 45.100 -0.090 0.000 0.814 25 G HN 0.519 nan 8.290 nan 0.000 0.495 26 N N 1.371 120.232 118.700 0.268 0.000 2.412 26 N HA -0.010 4.731 4.740 0.001 0.000 0.279 26 N C 0.574 176.214 175.510 0.216 0.000 1.287 26 N CA 0.396 53.603 53.050 0.262 0.000 0.948 26 N CB 0.590 39.257 38.487 0.300 0.000 1.255 26 N HN 0.716 nan 8.380 nan 0.000 0.485 27 N N 1.122 119.894 118.700 0.119 0.000 2.727 27 N HA -0.219 4.521 4.740 0.001 0.000 0.249 27 N C 0.765 176.325 175.510 0.082 0.000 1.048 27 N CA 0.122 53.214 53.050 0.069 0.000 0.714 27 N CB -1.134 37.367 38.487 0.025 0.000 0.959 27 N HN 0.702 nan 8.380 nan 0.000 0.544 28 I N -1.357 119.300 120.570 0.144 0.000 2.657 28 I HA -0.129 4.041 4.170 0.001 0.000 0.261 28 I C 2.006 178.167 176.117 0.073 0.000 1.212 28 I CA 1.559 62.950 61.300 0.151 0.000 1.453 28 I CB -0.357 37.726 38.000 0.138 0.000 1.092 28 I HN 0.464 nan 8.210 nan 0.000 0.452 29 G N 0.053 108.887 108.800 0.056 0.000 2.471 29 G HA2 -0.268 3.692 3.960 0.001 0.000 0.219 29 G HA3 -0.268 3.692 3.960 0.001 0.000 0.219 29 G C 1.698 176.613 174.900 0.024 0.000 1.125 29 G CA 0.846 45.968 45.100 0.037 0.000 0.775 29 G HN 0.571 nan 8.290 nan 0.000 0.548 30 S N -0.015 115.697 115.700 0.019 0.000 2.395 30 S HA 0.129 4.599 4.470 0.001 0.000 0.225 30 S C 1.230 175.838 174.600 0.013 0.000 1.027 30 S CA 0.322 58.527 58.200 0.008 0.000 0.965 30 S CB 0.062 63.258 63.200 -0.007 0.000 0.812 30 S HN 0.371 nan 8.310 nan 0.000 0.482 31 K N 1.266 121.677 120.400 0.017 0.000 2.132 31 K HA 0.367 4.687 4.320 0.001 0.000 0.240 31 K C -0.229 176.385 176.600 0.024 0.000 1.036 31 K CA -0.150 56.158 56.287 0.036 0.000 0.888 31 K CB 0.360 32.887 32.500 0.045 0.000 1.071 31 K HN 0.122 nan 8.250 nan 0.000 0.502 32 S N 1.012 116.734 115.700 0.037 0.000 2.420 32 S HA 0.224 4.695 4.470 0.001 0.000 0.313 32 S C -0.638 173.846 174.600 -0.193 0.000 1.079 32 S CA -0.837 57.331 58.200 -0.054 0.000 1.104 32 S CB 0.360 63.571 63.200 0.020 0.000 0.969 32 S HN 0.295 nan 8.310 nan 0.000 0.471 33 V N 6.545 126.303 119.914 -0.259 0.000 2.498 33 V HA 0.366 4.486 4.120 0.001 0.000 0.279 33 V C -0.433 175.345 176.094 -0.527 0.000 1.048 33 V CA -0.431 61.677 62.300 -0.319 0.000 0.967 33 V CB 0.593 32.299 31.823 -0.195 0.000 0.988 33 V HN 0.860 nan 8.190 nan 0.000 0.473 34 H N 2.493 121.420 119.070 -0.237 0.000 2.538 34 H HA 0.523 5.080 4.556 0.001 0.000 0.353 34 H C -1.294 173.736 175.328 -0.498 0.000 1.109 34 H CA -0.383 55.519 56.048 -0.244 0.000 1.192 34 H CB 1.250 30.895 29.762 -0.196 0.000 1.555 34 H HN 0.656 nan 8.280 nan 0.000 0.518 35 W N 2.792 124.018 121.300 -0.123 0.000 2.587 35 W HA 0.432 5.093 4.660 0.001 0.000 0.324 35 W C -1.133 175.298 176.519 -0.146 0.000 1.040 35 W CA -0.625 56.692 57.345 -0.046 0.000 1.222 35 W CB 1.013 30.548 29.460 0.125 0.000 1.381 35 W HN 0.484 nan 8.180 nan 0.000 0.483 36 Y N 1.337 122.018 120.300 0.635 0.000 2.468 36 Y HA 0.396 4.946 4.550 0.001 0.000 0.342 36 Y C 0.050 176.212 175.900 0.437 0.000 1.021 36 Y CA -1.532 56.840 58.100 0.452 0.000 1.079 36 Y CB 1.825 40.491 38.460 0.343 0.000 1.226 36 Y HN 0.302 nan 8.280 nan 0.000 0.460 37 Q N 2.513 122.549 119.800 0.393 0.000 2.316 37 Q HA 0.411 4.751 4.340 0.001 0.000 0.264 37 Q C -1.543 174.473 176.000 0.027 0.000 0.987 37 Q CA -0.835 54.982 55.803 0.024 0.000 0.852 37 Q CB 1.781 30.525 28.738 0.010 0.000 1.287 37 Q HN 0.824 nan 8.270 nan 0.000 0.448 38 Q N 3.658 123.430 119.800 -0.047 0.000 2.294 38 Q HA 0.343 4.684 4.340 0.001 0.000 0.264 38 Q C -1.539 174.449 176.000 -0.019 0.000 0.992 38 Q CA -0.486 55.325 55.803 0.014 0.000 0.747 38 Q CB 1.480 30.279 28.738 0.101 0.000 1.262 38 Q HN 0.523 nan 8.270 nan 0.000 0.452 39 K N 3.642 124.033 120.400 -0.015 0.000 2.098 39 K HA 0.467 4.788 4.320 0.001 0.000 0.261 39 K C -2.488 174.119 176.600 0.013 0.000 0.987 39 K CA -1.948 54.339 56.287 -0.001 0.000 0.916 39 K CB 0.886 33.389 32.500 0.005 0.000 1.039 39 K HN 0.409 nan 8.250 nan 0.000 0.455 40 P HA -0.161 nan 4.420 nan 0.000 0.261 40 P C 0.641 177.948 177.300 0.012 0.000 1.165 40 P CA 1.289 64.405 63.100 0.027 0.000 0.759 40 P CB 0.259 31.980 31.700 0.036 0.000 0.772 41 G N 1.714 110.519 108.800 0.008 0.000 2.257 41 G HA2 -0.291 3.669 3.960 0.001 0.000 0.267 41 G HA3 -0.291 3.669 3.960 0.001 0.000 0.267 41 G C 0.172 175.065 174.900 -0.012 0.000 0.984 41 G CA 0.169 45.267 45.100 -0.003 0.000 0.626 41 G HN 0.597 nan 8.290 nan 0.000 0.540 42 Q N -0.075 119.718 119.800 -0.012 0.000 2.194 42 Q HA 0.757 5.098 4.340 0.001 0.000 0.245 42 Q C 0.368 176.347 176.000 -0.035 0.000 0.993 42 Q CA -0.325 55.465 55.803 -0.020 0.000 0.930 42 Q CB 1.596 30.326 28.738 -0.013 0.000 1.238 42 Q HN 0.654 nan 8.270 nan 0.000 0.486 43 A N 1.054 123.846 122.820 -0.047 0.000 2.264 43 A HA 0.597 4.917 4.320 0.001 0.000 0.304 43 A C -2.310 175.231 177.584 -0.071 0.000 1.100 43 A CA -1.395 50.597 52.037 -0.076 0.000 0.839 43 A CB -0.200 18.751 19.000 -0.083 0.000 1.121 43 A HN 0.412 nan 8.150 nan 0.000 0.496 44 P HA 0.317 nan 4.420 nan 0.000 0.269 44 P C -1.066 176.225 177.300 -0.014 0.000 1.217 44 P CA -0.003 63.047 63.100 -0.084 0.000 0.783 44 P CB 0.558 32.096 31.700 -0.269 0.000 0.898 45 V N 2.785 122.771 119.914 0.120 0.000 2.569 45 V HA 0.178 4.299 4.120 0.001 0.000 0.301 45 V C -0.263 176.039 176.094 0.347 0.000 1.044 45 V CA -0.859 61.537 62.300 0.159 0.000 0.874 45 V CB 1.726 33.598 31.823 0.082 0.000 1.002 45 V HN 0.384 nan 8.190 nan 0.000 0.424 46 L N 6.512 127.973 121.223 0.396 0.000 2.462 46 L HA 0.256 4.596 4.340 0.001 0.000 0.272 46 L C 0.941 177.952 176.870 0.234 0.000 1.166 46 L CA 0.939 56.028 54.840 0.415 0.000 0.880 46 L CB 1.281 43.538 42.059 0.330 0.000 1.142 46 L HN 0.645 nan 8.230 nan 0.000 0.473 47 V N 3.019 123.069 119.914 0.227 0.000 3.359 47 V HA 0.414 4.535 4.120 0.001 0.000 0.245 47 V C 0.319 176.526 176.094 0.188 0.000 1.247 47 V CA 0.239 62.603 62.300 0.106 0.000 1.145 47 V CB 0.470 32.290 31.823 -0.005 0.000 0.906 47 V HN 0.411 nan 8.190 nan 0.000 0.464 48 V N 2.310 122.405 119.914 0.303 0.000 2.733 48 V HA 0.654 4.775 4.120 0.001 0.000 0.306 48 V C -1.079 175.236 176.094 0.368 0.000 1.084 48 V CA -0.614 61.870 62.300 0.306 0.000 0.905 48 V CB 1.821 33.830 31.823 0.309 0.000 1.010 48 V HN 0.640 nan 8.190 nan 0.000 0.424 49 Y N 1.013 121.410 120.300 0.161 0.000 2.553 49 Y HA 0.787 5.338 4.550 0.001 0.000 0.347 49 Y C -0.119 175.791 175.900 0.016 0.000 1.019 49 Y CA -1.579 56.616 58.100 0.158 0.000 1.032 49 Y CB 1.284 39.938 38.460 0.323 0.000 1.284 49 Y HN 0.642 nan 8.280 nan 0.000 0.466 50 D N 2.353 122.669 120.400 -0.140 0.000 2.812 50 D HA -0.223 4.418 4.640 0.001 0.000 0.237 50 D C 0.107 176.314 176.300 -0.156 0.000 1.162 50 D CA 1.943 55.842 54.000 -0.167 0.000 0.740 50 D CB -0.980 39.818 40.800 -0.003 0.000 1.000 50 D HN 0.856 nan 8.370 nan 0.000 0.416 51 D N -1.063 119.253 120.400 -0.140 0.000 3.737 51 D HA -0.261 4.379 4.640 0.001 0.000 0.202 51 D C 0.888 177.196 176.300 0.013 0.000 1.425 51 D CA 2.849 56.830 54.000 -0.032 0.000 2.310 51 D CB -1.565 39.216 40.800 -0.031 0.000 1.268 51 D HN 0.672 nan 8.370 nan 0.000 0.410 52 S N -1.459 114.203 115.700 -0.063 0.000 3.067 52 S HA 0.240 4.710 4.470 0.001 0.000 0.253 52 S C -0.719 173.796 174.600 -0.141 0.000 0.942 52 S CA -0.660 57.505 58.200 -0.058 0.000 1.197 52 S CB 0.962 64.141 63.200 -0.035 0.000 1.143 52 S HN 0.116 nan 8.310 nan 0.000 0.638 53 D N 2.471 122.671 120.400 -0.333 0.000 2.210 53 D HA 0.343 4.983 4.640 0.001 0.000 0.249 53 D C -0.213 175.864 176.300 -0.373 0.000 1.078 53 D CA -0.196 53.496 54.000 -0.514 0.000 0.875 53 D CB 1.119 41.269 40.800 -1.084 0.000 1.175 53 D HN 0.251 nan 8.370 nan 0.000 0.440 54 R N 2.751 123.196 120.500 -0.092 0.000 2.265 54 R HA 0.317 4.658 4.340 0.001 0.000 0.328 54 R C -2.103 174.338 176.300 0.235 0.000 0.969 54 R CA -1.511 54.648 56.100 0.099 0.000 0.832 54 R CB 1.505 31.853 30.300 0.080 0.000 1.139 54 R HN 0.264 nan 8.270 nan 0.000 0.457 55 P HA -0.038 nan 4.420 nan 0.000 0.269 55 P C -0.408 176.980 177.300 0.146 0.000 1.215 55 P CA -0.229 63.051 63.100 0.301 0.000 0.780 55 P CB 0.690 32.503 31.700 0.189 0.000 0.898 56 S N 0.407 116.172 115.700 0.109 0.000 2.575 56 S HA 0.325 4.796 4.470 0.001 0.000 0.295 56 S C 1.314 175.941 174.600 0.045 0.000 1.267 56 S CA 0.327 58.568 58.200 0.067 0.000 1.074 56 S CB -0.467 62.764 63.200 0.052 0.000 0.829 56 S HN 1.012 nan 8.310 nan 0.000 0.497 57 G N 2.131 110.952 108.800 0.035 0.000 2.253 57 G HA2 -0.176 3.785 3.960 0.001 0.000 0.209 57 G HA3 -0.176 3.785 3.960 0.001 0.000 0.209 57 G C -0.053 174.846 174.900 -0.001 0.000 0.997 57 G CA -0.200 44.910 45.100 0.018 0.000 0.640 57 G HN 0.673 nan 8.290 nan 0.000 0.496 58 I N 2.608 123.175 120.570 -0.004 0.000 2.342 58 I HA 0.367 4.538 4.170 0.001 0.000 0.291 58 I C -1.843 174.273 176.117 -0.001 0.000 1.010 58 I CA -2.792 58.469 61.300 -0.066 0.000 1.308 58 I CB 0.515 38.457 38.000 -0.096 0.000 1.400 58 I HN -0.116 nan 8.210 nan 0.000 0.488 59 P HA 0.085 nan 4.420 nan 0.000 0.267 59 P C 0.664 178.079 177.300 0.191 0.000 1.200 59 P CA -0.117 63.061 63.100 0.130 0.000 0.772 59 P CB 0.649 32.468 31.700 0.198 0.000 0.855 60 E N 1.550 121.828 120.200 0.131 0.000 2.333 60 E HA -0.192 4.159 4.350 0.001 0.000 0.198 60 E C 1.532 178.198 176.600 0.109 0.000 1.007 60 E CA 0.719 57.182 56.400 0.105 0.000 0.845 60 E CB -0.140 29.596 29.700 0.060 0.000 0.766 60 E HN 0.394 nan 8.360 nan 0.000 0.507 61 R N 0.262 120.842 120.500 0.134 0.000 2.200 61 R HA -0.086 4.254 4.340 0.001 0.000 0.234 61 R C 0.261 176.516 176.300 -0.075 0.000 1.127 61 R CA 0.595 56.708 56.100 0.021 0.000 0.989 61 R CB -0.182 30.118 30.300 -0.001 0.000 0.869 61 R HN 0.047 nan 8.270 nan 0.000 0.459 62 F N 1.689 121.610 119.950 -0.048 0.000 2.462 62 F HA 0.075 4.603 4.527 0.000 0.000 0.354 62 F C 0.607 176.358 175.800 -0.083 0.000 1.192 62 F CA -0.435 57.516 58.000 -0.081 0.000 1.173 62 F CB 0.421 39.400 39.000 -0.036 0.000 1.402 62 F HN -0.107 nan 8.300 nan 0.000 0.595 63 S N 1.363 117.038 115.700 -0.042 0.000 2.549 63 S HA 0.918 5.388 4.470 0.001 0.000 0.297 63 S C -0.046 174.505 174.600 -0.082 0.000 1.115 63 S CA -0.709 57.467 58.200 -0.041 0.000 1.059 63 S CB 1.919 65.082 63.200 -0.062 0.000 1.046 63 S HN 0.638 nan 8.310 nan 0.000 0.506 64 G N 0.381 109.163 108.800 -0.030 0.000 2.519 64 G HA2 0.680 4.641 3.960 0.001 0.000 0.307 64 G HA3 0.680 4.641 3.960 0.001 0.000 0.307 64 G C -0.821 174.097 174.900 0.030 0.000 1.266 64 G CA -0.682 44.418 45.100 0.000 0.000 0.970 64 G HN 1.396 nan 8.290 nan 0.000 0.481 65 S N -0.019 115.724 115.700 0.073 0.000 2.579 65 S HA 0.775 5.246 4.470 0.001 0.000 0.272 65 S C -1.353 173.309 174.600 0.103 0.000 1.141 65 S CA -0.964 57.272 58.200 0.060 0.000 0.843 65 S CB 2.523 65.737 63.200 0.023 0.000 1.122 65 S HN 0.891 nan 8.310 nan 0.000 0.468 66 N N 0.088 118.829 118.700 0.067 0.000 2.452 66 N HA 0.670 5.410 4.740 0.001 0.000 0.277 66 N C -1.938 173.598 175.510 0.042 0.000 1.078 66 N CA 0.235 53.325 53.050 0.067 0.000 0.947 66 N CB 2.164 40.687 38.487 0.060 0.000 1.655 66 N HN 1.317 nan 8.380 nan 0.000 0.490 67 S N 1.342 117.067 115.700 0.043 0.000 2.604 67 S HA 0.668 5.139 4.470 0.001 0.000 0.296 67 S C 0.295 174.916 174.600 0.035 0.000 1.097 67 S CA -0.115 58.103 58.200 0.031 0.000 0.883 67 S CB 0.538 63.752 63.200 0.023 0.000 1.081 67 S HN 1.610 nan 8.310 nan 0.000 0.448 68 G N 3.100 111.919 108.800 0.031 0.000 2.528 68 G HA2 -0.246 3.715 3.960 0.001 0.000 0.262 68 G HA3 -0.246 3.715 3.960 0.001 0.000 0.262 68 G C -0.054 174.873 174.900 0.044 0.000 1.200 68 G CA 0.189 45.309 45.100 0.033 0.000 0.951 68 G HN 1.081 nan 8.290 nan 0.000 0.566 69 N N 1.214 119.941 118.700 0.045 0.000 2.251 69 N HA 0.239 4.979 4.740 0.001 0.000 0.217 69 N C -0.133 175.408 175.510 0.052 0.000 1.124 69 N CA 0.905 53.989 53.050 0.056 0.000 0.843 69 N CB 0.802 39.319 38.487 0.049 0.000 1.024 69 N HN 0.530 nan 8.380 nan 0.000 0.501 70 T N 0.422 115.009 114.554 0.054 0.000 2.949 70 T HA 0.538 4.888 4.350 0.001 0.000 0.300 70 T C -0.548 174.204 174.700 0.087 0.000 0.988 70 T CA -0.607 61.532 62.100 0.064 0.000 0.993 70 T CB 2.128 71.028 68.868 0.054 0.000 0.984 70 T HN 0.104 nan 8.240 nan 0.000 0.442 71 A N 2.834 125.728 122.820 0.123 0.000 2.312 71 A HA 0.823 5.143 4.320 0.001 0.000 0.326 71 A C 0.066 177.839 177.584 0.315 0.000 1.172 71 A CA -0.566 51.587 52.037 0.193 0.000 0.821 71 A CB 0.743 19.837 19.000 0.158 0.000 1.166 71 A HN 0.673 nan 8.150 nan 0.000 0.493 72 T N 2.263 116.987 114.554 0.283 0.000 2.881 72 T HA 0.467 4.818 4.350 0.001 0.000 0.290 72 T C -1.062 173.611 174.700 -0.045 0.000 1.000 72 T CA -0.268 61.925 62.100 0.155 0.000 0.978 72 T CB 1.096 69.982 68.868 0.030 0.000 0.997 72 T HN 0.650 nan 8.240 nan 0.000 0.443 73 L N 3.746 124.671 121.223 -0.497 0.000 2.272 73 L HA 0.691 5.032 4.340 0.001 0.000 0.289 73 L C -0.354 176.157 176.870 -0.598 0.000 1.032 73 L CA 0.254 54.532 54.840 -0.936 0.000 0.810 73 L CB 1.063 41.871 42.059 -2.084 0.000 1.205 73 L HN 0.568 nan 8.230 nan 0.000 0.422 74 T N 6.707 120.997 114.554 -0.439 0.000 2.823 74 T HA 0.646 4.997 4.350 0.001 0.000 0.279 74 T C -0.254 174.167 174.700 -0.465 0.000 0.998 74 T CA -0.125 61.752 62.100 -0.370 0.000 0.994 74 T CB 0.939 69.667 68.868 -0.233 0.000 0.960 74 T HN 0.478 nan 8.240 nan 0.000 0.448 75 I N 2.543 122.809 120.570 -0.507 0.000 2.439 75 I HA 0.344 4.514 4.170 0.001 0.000 0.283 75 I C 0.121 176.015 176.117 -0.371 0.000 1.023 75 I CA -0.685 60.231 61.300 -0.639 0.000 1.100 75 I CB 1.636 39.131 38.000 -0.842 0.000 1.238 75 I HN 0.498 nan 8.210 nan 0.000 0.445 76 S N 4.534 120.067 115.700 -0.278 0.000 2.654 76 S HA 0.507 4.977 4.470 0.001 0.000 0.283 76 S C 0.307 174.831 174.600 -0.127 0.000 1.180 76 S CA -0.798 57.303 58.200 -0.165 0.000 1.021 76 S CB 1.111 64.241 63.200 -0.117 0.000 1.018 76 S HN 0.654 nan 8.310 nan 0.000 0.532 77 R N -0.067 120.382 120.500 -0.084 0.000 3.251 77 R HA -0.129 4.211 4.340 0.001 0.000 0.249 77 R C -0.670 175.598 176.300 -0.052 0.000 0.949 77 R CA -0.111 55.958 56.100 -0.052 0.000 0.645 77 R CB -2.136 28.145 30.300 -0.031 0.000 1.065 77 R HN 0.400 nan 8.270 nan 0.000 0.452 78 V N 1.511 121.383 119.914 -0.070 0.000 2.752 78 V HA -0.138 3.982 4.120 0.001 0.000 0.306 78 V C 1.159 177.249 176.094 -0.007 0.000 1.099 78 V CA 1.097 63.362 62.300 -0.058 0.000 1.240 78 V CB 0.441 32.230 31.823 -0.057 0.000 0.887 78 V HN 0.283 nan 8.190 nan 0.000 0.499 79 E N 3.077 123.292 120.200 0.025 0.000 2.256 79 E HA 0.552 4.903 4.350 0.001 0.000 0.267 79 E C 0.806 177.448 176.600 0.070 0.000 0.892 79 E CA -0.345 56.085 56.400 0.049 0.000 0.775 79 E CB 1.922 31.663 29.700 0.068 0.000 1.207 79 E HN 0.603 nan 8.360 nan 0.000 0.420 80 A N 2.176 125.032 122.820 0.060 0.000 2.032 80 A HA -0.145 4.175 4.320 0.001 0.000 0.221 80 A C 1.896 179.534 177.584 0.090 0.000 1.165 80 A CA 1.953 54.032 52.037 0.070 0.000 0.645 80 A CB -0.826 18.201 19.000 0.045 0.000 0.807 80 A HN 0.725 nan 8.150 nan 0.000 0.453 81 G N -1.120 107.735 108.800 0.092 0.000 2.776 81 G HA2 -0.021 3.939 3.960 0.001 0.000 0.209 81 G HA3 -0.021 3.939 3.960 0.001 0.000 0.209 81 G C 0.715 175.716 174.900 0.167 0.000 1.145 81 G CA 0.830 45.994 45.100 0.108 0.000 0.791 81 G HN 0.474 nan 8.290 nan 0.000 0.530 82 D N 0.370 120.891 120.400 0.201 0.000 2.354 82 D HA 0.034 4.674 4.640 0.001 0.000 0.209 82 D C 0.833 177.333 176.300 0.334 0.000 1.015 82 D CA 0.047 54.240 54.000 0.323 0.000 0.867 82 D CB 0.265 41.206 40.800 0.236 0.000 0.933 82 D HN 0.351 nan 8.370 nan 0.000 0.520 83 E N 0.824 121.153 120.200 0.216 0.000 2.480 83 E HA 0.312 4.662 4.350 0.001 0.000 0.258 83 E C -0.119 176.573 176.600 0.153 0.000 0.984 83 E CA 0.220 56.738 56.400 0.196 0.000 0.930 83 E CB 0.826 30.619 29.700 0.155 0.000 0.936 83 E HN 0.118 nan 8.360 nan 0.000 0.466 84 A N 4.000 126.897 122.820 0.127 0.000 2.415 84 A HA 0.213 4.534 4.320 0.001 0.000 0.294 84 A C -1.672 175.841 177.584 -0.118 0.000 1.019 84 A CA -0.915 51.086 52.037 -0.061 0.000 0.603 84 A CB 0.936 19.782 19.000 -0.256 0.000 1.382 84 A HN 0.499 nan 8.150 nan 0.000 0.483 85 D N 0.262 120.558 120.400 -0.174 0.000 2.177 85 D HA 0.594 5.234 4.640 0.001 0.000 0.247 85 D C -1.433 174.714 176.300 -0.255 0.000 1.063 85 D CA 0.827 54.755 54.000 -0.120 0.000 0.867 85 D CB 0.898 41.681 40.800 -0.028 0.000 1.168 85 D HN 0.350 nan 8.370 nan 0.000 0.445 86 Y N 1.250 121.572 120.300 0.037 0.000 2.364 86 Y HA 0.348 4.898 4.550 0.001 0.000 0.340 86 Y C -0.546 175.450 175.900 0.159 0.000 0.975 86 Y CA -0.814 57.416 58.100 0.217 0.000 1.089 86 Y CB 1.297 39.890 38.460 0.221 0.000 1.192 86 Y HN 0.238 nan 8.280 nan 0.000 0.454 87 Y N 1.962 122.612 120.300 0.583 0.000 2.376 87 Y HA 0.510 5.060 4.550 0.000 0.000 0.340 87 Y C 0.082 176.221 175.900 0.399 0.000 0.965 87 Y CA -1.389 57.002 58.100 0.485 0.000 1.078 87 Y CB 1.264 39.994 38.460 0.449 0.000 1.193 87 Y HN 0.733 nan 8.280 nan 0.000 0.452 88 c N 2.280 120.963 118.600 0.139 0.000 2.382 88 c HA 0.829 5.399 4.570 0.001 0.000 0.363 88 c C -0.488 173.533 174.090 -0.115 0.000 1.213 88 c CA -0.574 55.402 56.329 -0.588 0.000 2.363 88 c CB 1.324 43.082 42.510 -1.252 0.000 2.397 88 c HN 0.855 nan 8.230 nan 0.000 0.573 89 Q N 0.952 120.619 119.800 -0.222 0.000 2.386 89 Q HA 0.639 4.979 4.340 0.001 0.000 0.274 89 Q C -1.527 174.457 176.000 -0.026 0.000 1.011 89 Q CA -0.298 55.423 55.803 -0.136 0.000 0.867 89 Q CB 2.416 31.020 28.738 -0.223 0.000 1.409 89 Q HN 1.378 nan 8.270 nan 0.000 0.395 90 V N 0.046 119.971 119.914 0.019 0.000 3.040 90 V HA 0.744 4.864 4.120 0.001 0.000 0.312 90 V C -1.299 174.898 176.094 0.172 0.000 1.115 90 V CA -1.044 61.345 62.300 0.149 0.000 0.998 90 V CB 2.097 33.996 31.823 0.126 0.000 1.042 90 V HN 0.838 nan 8.190 nan 0.000 0.433 91 W N 2.271 123.596 121.300 0.041 0.000 2.361 91 W HA 0.715 5.375 4.660 0.001 0.000 0.309 91 W C -0.768 175.670 176.519 -0.136 0.000 1.122 91 W CA 0.127 57.388 57.345 -0.140 0.000 1.208 91 W CB 1.332 30.690 29.460 -0.169 0.000 1.246 91 W HN 0.874 nan 8.180 nan 0.000 0.490 92 D N 2.842 122.691 120.400 -0.919 0.000 2.469 92 D HA 0.137 4.778 4.640 0.001 0.000 0.251 92 D C 1.026 176.554 176.300 -1.285 0.000 1.173 92 D CA -0.163 53.352 54.000 -0.808 0.000 0.882 92 D CB 1.526 42.056 40.800 -0.449 0.000 1.129 92 D HN 0.309 nan 8.370 nan 0.000 0.549 93 S N 1.205 116.090 115.700 -1.358 0.000 2.488 93 S HA -0.168 4.302 4.470 0.001 0.000 0.246 93 S C 1.262 175.557 174.600 -0.508 0.000 0.992 93 S CA 0.662 58.261 58.200 -1.002 0.000 0.963 93 S CB -0.115 62.940 63.200 -0.241 0.000 0.754 93 S HN 0.268 nan 8.310 nan 0.000 0.519 94 S N 1.033 116.463 115.700 -0.451 0.000 2.572 94 S HA 0.266 4.736 4.470 0.001 0.000 0.228 94 S C -0.006 174.452 174.600 -0.238 0.000 0.963 94 S CA -0.381 57.658 58.200 -0.269 0.000 0.939 94 S CB 0.084 63.157 63.200 -0.212 0.000 0.804 94 S HN 0.551 nan 8.310 nan 0.000 0.480 95 D N -0.494 119.558 120.400 -0.579 0.000 3.171 95 D HA 0.211 4.852 4.640 0.001 0.000 0.125 95 D C -1.029 174.783 176.300 -0.814 0.000 1.374 95 D CA -0.223 53.338 54.000 -0.733 0.000 1.496 95 D CB 0.053 40.708 40.800 -0.242 0.000 1.853 95 D HN 0.101 nan 8.370 nan 0.000 0.273 96 Y N 1.099 121.300 120.300 -0.164 0.000 2.335 96 Y HA 0.504 5.054 4.550 0.000 0.000 0.339 96 Y C -0.042 175.774 175.900 -0.141 0.000 0.987 96 Y CA -0.580 57.447 58.100 -0.121 0.000 1.140 96 Y CB 1.630 40.074 38.460 -0.028 0.000 1.173 96 Y HN -0.185 nan 8.280 nan 0.000 0.486 97 V N 5.078 124.962 119.914 -0.051 0.000 2.495 97 V HA 0.423 4.543 4.120 0.001 0.000 0.298 97 V C -0.689 175.320 176.094 -0.143 0.000 1.031 97 V CA -1.129 61.156 62.300 -0.025 0.000 0.871 97 V CB 1.286 33.130 31.823 0.035 0.000 0.988 97 V HN 0.446 nan 8.190 nan 0.000 0.432 98 F N 1.819 121.839 119.950 0.117 0.000 2.480 98 F HA 0.737 5.264 4.527 0.000 0.000 0.329 98 F C 1.073 176.950 175.800 0.130 0.000 1.091 98 F CA -0.271 57.813 58.000 0.142 0.000 0.972 98 F CB 1.735 40.807 39.000 0.121 0.000 1.150 98 F HN 0.634 nan 8.300 nan 0.000 0.467 99 G N 0.120 109.129 108.800 0.348 0.000 2.684 99 G HA2 0.294 4.254 3.960 0.001 0.000 0.255 99 G HA3 0.294 4.254 3.960 0.001 0.000 0.255 99 G C 0.835 175.907 174.900 0.286 0.000 1.219 99 G CA 0.032 45.263 45.100 0.217 0.000 0.901 99 G HN 0.743 nan 8.290 nan 0.000 0.548 100 T N -2.281 112.370 114.554 0.162 0.000 2.995 100 T HA 0.359 4.709 4.350 0.001 0.000 0.269 100 T C 1.340 176.085 174.700 0.075 0.000 1.091 100 T CA 0.965 63.148 62.100 0.138 0.000 1.128 100 T CB -0.512 68.400 68.868 0.073 0.000 0.891 100 T HN 2.273 nan 8.240 nan 0.000 0.492 101 G N -0.027 108.763 108.800 -0.016 0.000 2.692 101 G HA2 0.121 4.081 3.960 0.001 0.000 0.686 101 G HA3 0.121 4.081 3.960 0.001 0.000 0.686 101 G C -0.635 174.173 174.900 -0.154 0.000 1.243 101 G CA -0.599 44.284 45.100 -0.361 0.000 0.782 101 G HN 0.559 nan 8.290 nan 0.000 0.625 102 T N 1.684 116.173 114.554 -0.109 0.000 2.937 102 T HA 0.502 4.853 4.350 0.001 0.000 0.297 102 T C 0.112 174.840 174.700 0.046 0.000 0.991 102 T CA -0.666 61.441 62.100 0.012 0.000 0.990 102 T CB 1.746 70.668 68.868 0.090 0.000 0.991 102 T HN 0.747 nan 8.240 nan 0.000 0.440 103 K N 3.142 123.560 120.400 0.030 0.000 2.312 103 K HA 0.454 4.775 4.320 0.001 0.000 0.287 103 K C -0.799 175.859 176.600 0.096 0.000 1.062 103 K CA -0.411 55.911 56.287 0.058 0.000 0.934 103 K CB 0.472 32.991 32.500 0.031 0.000 1.027 103 K HN 0.335 nan 8.250 nan 0.000 0.478 104 V N 4.675 124.690 119.914 0.168 0.000 2.333 104 V HA 0.140 4.260 4.120 0.001 0.000 0.274 104 V C -0.278 175.898 176.094 0.137 0.000 1.028 104 V CA -0.618 61.777 62.300 0.158 0.000 0.851 104 V CB 1.401 33.370 31.823 0.243 0.000 1.000 104 V HN 0.808 nan 8.190 nan 0.000 0.456 105 T N 4.993 119.602 114.554 0.092 0.000 2.733 105 T HA 0.332 4.682 4.350 0.001 0.000 0.294 105 T C 0.031 174.801 174.700 0.116 0.000 0.956 105 T CA -0.223 61.940 62.100 0.105 0.000 0.987 105 T CB 1.159 70.058 68.868 0.053 0.000 0.920 105 T HN 0.320 nan 8.240 nan 0.000 0.470 106 V N 6.274 126.276 119.914 0.147 0.000 2.339 106 V HA 0.174 4.294 4.120 0.001 0.000 0.261 106 V C 0.607 176.805 176.094 0.173 0.000 1.058 106 V CA -0.482 61.892 62.300 0.123 0.000 0.897 106 V CB -0.027 31.859 31.823 0.105 0.000 1.052 106 V HN 0.795 nan 8.190 nan 0.000 0.480 107 L N 5.169 126.492 121.223 0.167 0.000 2.400 107 L HA 0.252 4.592 4.340 0.001 0.000 0.262 107 L C 1.343 178.284 176.870 0.117 0.000 1.309 107 L CA 0.237 55.213 54.840 0.226 0.000 1.186 107 L CB -0.260 41.907 42.059 0.181 0.000 1.375 107 L HN 0.700 nan 8.230 nan 0.000 0.433 108 G N 2.341 111.177 108.800 0.060 0.000 4.486 108 G HA2 0.355 4.315 3.960 0.001 0.000 0.306 108 G HA3 0.355 4.315 3.960 0.001 0.000 0.306 108 G C -0.231 174.603 174.900 -0.110 0.000 1.331 108 G CA -0.047 45.045 45.100 -0.014 0.000 1.113 108 G HN 0.516 nan 8.290 nan 0.000 0.594 109 Q N 0.069 119.773 119.800 -0.160 0.000 2.574 109 Q HA 0.320 4.660 4.340 0.001 0.000 0.265 109 Q C -3.028 172.875 176.000 -0.162 0.000 0.975 109 Q CA -1.091 54.541 55.803 -0.285 0.000 0.923 109 Q CB 2.439 30.774 28.738 -0.673 0.000 1.518 109 Q HN 0.119 nan 8.270 nan 0.000 0.401 110 P HA 0.128 nan 4.420 nan 0.000 0.274 110 P C -1.325 176.065 177.300 0.150 0.000 1.246 110 P CA -0.504 62.623 63.100 0.045 0.000 0.795 110 P CB 0.529 32.245 31.700 0.027 0.000 1.006 111 K N 0.992 121.516 120.400 0.206 0.000 2.485 111 K HA 0.334 4.655 4.320 0.001 0.000 0.277 111 K C -0.854 175.901 176.600 0.257 0.000 0.990 111 K CA -0.060 56.399 56.287 0.287 0.000 0.994 111 K CB -0.074 32.539 32.500 0.188 0.000 0.906 111 K HN 0.516 nan 8.250 nan 0.000 0.488 112 A N 4.781 127.810 122.820 0.349 0.000 2.353 112 A HA 0.311 4.631 4.320 0.001 0.000 0.299 112 A C -0.940 176.790 177.584 0.243 0.000 1.089 112 A CA -1.012 51.174 52.037 0.248 0.000 0.736 112 A CB 0.695 19.830 19.000 0.225 0.000 1.195 112 A HN 0.859 nan 8.150 nan 0.000 0.447 113 N N 3.851 122.651 118.700 0.166 0.000 2.530 113 N HA 0.292 5.032 4.740 0.001 0.000 0.273 113 N C -2.516 173.021 175.510 0.045 0.000 1.173 113 N CA -0.689 52.431 53.050 0.117 0.000 0.967 113 N CB 0.958 39.502 38.487 0.094 0.000 1.109 113 N HN 0.480 nan 8.380 nan 0.000 0.453 114 P HA 0.085 nan 4.420 nan 0.000 0.275 114 P C -0.564 176.735 177.300 -0.002 0.000 1.228 114 P CA -0.060 63.027 63.100 -0.022 0.000 0.786 114 P CB 0.660 32.178 31.700 -0.304 0.000 0.927 115 T N 1.947 116.528 114.554 0.045 0.000 2.799 115 T HA 0.360 4.710 4.350 0.001 0.000 0.286 115 T C -0.079 174.612 174.700 -0.015 0.000 0.973 115 T CA -0.319 61.787 62.100 0.010 0.000 1.035 115 T CB 0.655 69.537 68.868 0.024 0.000 0.932 115 T HN 0.121 nan 8.240 nan 0.000 0.469 116 V N 3.757 123.636 119.914 -0.059 0.000 2.444 116 V HA 0.502 4.622 4.120 0.001 0.000 0.294 116 V C 0.006 176.023 176.094 -0.128 0.000 1.022 116 V CA -0.767 61.475 62.300 -0.097 0.000 0.850 116 V CB 1.925 33.671 31.823 -0.129 0.000 0.992 116 V HN 0.956 nan 8.190 nan 0.000 0.426 117 T N 6.165 120.623 114.554 -0.159 0.000 2.809 117 T HA 0.589 4.939 4.350 0.001 0.000 0.284 117 T C -0.802 173.676 174.700 -0.369 0.000 0.992 117 T CA -0.258 61.661 62.100 -0.301 0.000 0.957 117 T CB 1.373 70.029 68.868 -0.352 0.000 0.942 117 T HN 0.423 nan 8.240 nan 0.000 0.439 118 L N 4.691 125.690 121.223 -0.373 0.000 2.316 118 L HA 0.642 4.983 4.340 0.001 0.000 0.280 118 L C -1.526 175.210 176.870 -0.222 0.000 1.006 118 L CA -0.588 54.126 54.840 -0.209 0.000 0.836 118 L CB 0.105 42.117 42.059 -0.078 0.000 1.221 118 L HN 0.497 nan 8.230 nan 0.000 0.418 119 F N 6.846 126.810 119.950 0.022 0.000 2.411 119 F HA 0.568 5.095 4.527 0.000 0.000 0.350 119 F C -1.695 174.087 175.800 -0.030 0.000 1.114 119 F CA -1.798 56.204 58.000 0.003 0.000 1.135 119 F CB 0.577 39.565 39.000 -0.020 0.000 1.120 119 F HN 0.424 nan 8.300 nan 0.000 0.495 120 P HA 0.213 nan 4.420 nan 0.000 0.274 120 P C -2.688 174.474 177.300 -0.230 0.000 1.256 120 P CA -1.575 61.485 63.100 -0.067 0.000 0.795 120 P CB 0.108 31.915 31.700 0.178 0.000 1.038 121 P HA 0.060 nan 4.420 nan 0.000 0.269 121 P C 0.017 177.071 177.300 -0.409 0.000 1.215 121 P CA 0.160 62.942 63.100 -0.531 0.000 0.780 121 P CB 0.211 31.440 31.700 -0.785 0.000 0.898 122 S N 0.816 116.277 115.700 -0.398 0.000 2.513 122 S HA 0.158 4.628 4.470 0.001 0.000 0.276 122 S C 1.467 175.634 174.600 -0.722 0.000 1.254 122 S CA -0.010 57.961 58.200 -0.381 0.000 1.053 122 S CB -0.063 62.978 63.200 -0.266 0.000 0.958 122 S HN 0.462 nan 8.310 nan 0.000 0.491 123 S N 4.042 119.318 115.700 -0.706 0.000 2.402 123 S HA -0.190 4.280 4.470 0.001 0.000 0.233 123 S C 1.345 175.547 174.600 -0.663 0.000 1.030 123 S CA 1.451 59.011 58.200 -1.068 0.000 1.003 123 S CB -0.712 62.330 63.200 -0.263 0.000 0.813 123 S HN 0.887 nan 8.310 nan 0.000 0.477 124 E N 1.249 121.236 120.200 -0.355 0.000 2.130 124 E HA -0.232 4.119 4.350 0.001 0.000 0.196 124 E C 2.120 178.625 176.600 -0.159 0.000 0.998 124 E CA 1.407 57.697 56.400 -0.184 0.000 0.806 124 E CB -0.223 29.393 29.700 -0.140 0.000 0.738 124 E HN 0.798 nan 8.360 nan 0.000 0.459 125 E N -0.030 120.016 120.200 -0.255 0.000 2.268 125 E HA -0.156 4.194 4.350 0.001 0.000 0.195 125 E C 1.393 178.020 176.600 0.045 0.000 0.995 125 E CA 0.374 56.699 56.400 -0.125 0.000 0.836 125 E CB 0.048 29.652 29.700 -0.160 0.000 0.763 125 E HN 0.161 nan 8.360 nan 0.000 0.491 126 F N 1.114 121.051 119.950 -0.023 0.000 2.202 126 F HA -0.128 4.399 4.527 0.001 0.000 0.301 126 F C 2.224 178.026 175.800 0.002 0.000 1.082 126 F CA 0.957 58.958 58.000 0.000 0.000 1.313 126 F CB -0.865 38.153 39.000 0.030 0.000 1.024 126 F HN 0.092 nan 8.300 nan 0.000 0.495 127 Q N -0.688 119.219 119.800 0.179 0.000 2.515 127 Q HA 0.119 4.459 4.340 0.001 0.000 0.212 127 Q C 1.397 177.435 176.000 0.064 0.000 0.970 127 Q CA 0.685 56.549 55.803 0.101 0.000 0.941 127 Q CB -0.115 28.660 28.738 0.061 0.000 0.998 127 Q HN 0.304 nan 8.270 nan 0.000 0.518 128 A N -0.434 122.426 122.820 0.067 0.000 2.538 128 A HA 0.215 4.535 4.320 0.001 0.000 0.269 128 A C 0.559 178.170 177.584 0.046 0.000 1.231 128 A CA 0.232 52.291 52.037 0.037 0.000 0.948 128 A CB 0.051 19.059 19.000 0.014 0.000 1.110 128 A HN 0.447 nan 8.150 nan 0.000 0.529 129 N N -0.733 118.012 118.700 0.075 0.000 2.778 129 N HA -0.159 4.581 4.740 0.001 0.000 0.249 129 N C -0.305 175.245 175.510 0.067 0.000 1.069 129 N CA 1.556 54.644 53.050 0.063 0.000 0.831 129 N CB -0.895 37.611 38.487 0.031 0.000 1.142 129 N HN 0.437 nan 8.380 nan 0.000 0.573 130 K N 0.073 120.526 120.400 0.087 0.000 2.139 130 K HA 0.816 5.136 4.320 0.001 0.000 0.243 130 K C -0.521 176.156 176.600 0.129 0.000 0.983 130 K CA -0.153 56.170 56.287 0.061 0.000 0.890 130 K CB 1.711 34.217 32.500 0.010 0.000 1.090 130 K HN 0.226 nan 8.250 nan 0.000 0.445 131 A N 1.252 124.100 122.820 0.047 0.000 2.684 131 A HA 0.372 4.692 4.320 0.001 0.000 0.289 131 A C -0.973 176.517 177.584 -0.157 0.000 1.139 131 A CA -0.634 51.407 52.037 0.008 0.000 0.793 131 A CB 0.528 19.583 19.000 0.092 0.000 1.334 131 A HN 0.465 nan 8.150 nan 0.000 0.408 132 T N 2.887 117.329 114.554 -0.187 0.000 2.771 132 T HA 0.579 4.929 4.350 0.001 0.000 0.281 132 T C -0.283 174.287 174.700 -0.217 0.000 0.982 132 T CA -0.175 61.821 62.100 -0.173 0.000 0.978 132 T CB 0.821 69.653 68.868 -0.060 0.000 0.930 132 T HN 0.401 nan 8.240 nan 0.000 0.447 133 L N 3.422 124.498 121.223 -0.246 0.000 2.289 133 L HA 0.579 4.919 4.340 0.001 0.000 0.285 133 L C -0.335 176.579 176.870 0.073 0.000 1.049 133 L CA -0.573 54.182 54.840 -0.142 0.000 0.804 133 L CB 1.441 43.401 42.059 -0.166 0.000 1.195 133 L HN 0.372 nan 8.230 nan 0.000 0.428 134 V N 2.181 122.198 119.914 0.171 0.000 2.409 134 V HA 0.281 4.402 4.120 0.001 0.000 0.291 134 V C -0.581 175.632 176.094 0.198 0.000 1.020 134 V CA -0.622 61.742 62.300 0.108 0.000 0.848 134 V CB 1.687 33.547 31.823 0.061 0.000 0.990 134 V HN 0.866 nan 8.190 nan 0.000 0.430 135 c N 7.664 126.326 118.600 0.104 0.000 2.251 135 c HA 0.651 5.222 4.570 0.001 0.000 0.323 135 c C -0.182 173.865 174.090 -0.072 0.000 1.241 135 c CA -0.567 55.736 56.329 -0.042 0.000 1.601 135 c CB -0.988 41.337 42.510 -0.307 0.000 2.251 135 c HN 0.832 nan 8.230 nan 0.000 0.488 136 L N 7.525 128.743 121.223 -0.008 0.000 2.282 136 L HA 0.581 4.922 4.340 0.001 0.000 0.288 136 L C -0.314 176.564 176.870 0.013 0.000 1.033 136 L CA -0.327 54.532 54.840 0.033 0.000 0.807 136 L CB 1.233 43.379 42.059 0.144 0.000 1.209 136 L HN 0.541 nan 8.230 nan 0.000 0.423 137 I N 2.923 123.526 120.570 0.055 0.000 2.355 137 I HA 0.397 4.567 4.170 0.001 0.000 0.288 137 I C 0.067 176.348 176.117 0.274 0.000 0.999 137 I CA -0.091 61.267 61.300 0.096 0.000 1.163 137 I CB 1.706 39.716 38.000 0.015 0.000 1.316 137 I HN 0.632 nan 8.210 nan 0.000 0.454 138 S N 2.939 118.777 115.700 0.230 0.000 2.632 138 S HA 0.503 4.973 4.470 0.001 0.000 0.289 138 S C -0.477 174.238 174.600 0.193 0.000 1.115 138 S CA -0.732 57.583 58.200 0.191 0.000 0.889 138 S CB 2.063 65.314 63.200 0.085 0.000 1.116 138 S HN 0.728 nan 8.310 nan 0.000 0.486 139 D N 0.284 120.708 120.400 0.039 0.000 2.746 139 D HA -0.134 4.507 4.640 0.001 0.000 0.236 139 D C -0.470 175.887 176.300 0.094 0.000 1.129 139 D CA 1.286 55.300 54.000 0.023 0.000 0.691 139 D CB -1.856 38.970 40.800 0.044 0.000 1.077 139 D HN 0.569 nan 8.370 nan 0.000 0.432 140 F N -1.149 118.812 119.950 0.019 0.000 2.598 140 F HA 0.796 5.323 4.527 0.001 0.000 0.327 140 F C -0.677 175.234 175.800 0.184 0.000 1.057 140 F CA -1.438 56.523 58.000 -0.066 0.000 0.957 140 F CB 1.524 40.243 39.000 -0.468 0.000 1.278 140 F HN -0.101 nan 8.300 nan 0.000 0.484 141 Y N 1.850 122.324 120.300 0.289 0.000 2.474 141 Y HA 0.452 5.002 4.550 0.001 0.000 0.326 141 Y C -2.984 173.163 175.900 0.411 0.000 1.160 141 Y CA -2.140 56.156 58.100 0.326 0.000 1.056 141 Y CB 2.239 40.825 38.460 0.211 0.000 1.330 141 Y HN 0.565 nan 8.280 nan 0.000 0.447 142 P HA 0.171 nan 4.420 nan 0.000 0.274 142 P C -0.079 177.035 177.300 -0.309 0.000 1.260 142 P CA -0.039 62.502 63.100 -0.932 0.000 0.793 142 P CB 0.806 32.078 31.700 -0.714 0.000 1.048 143 G N -0.469 107.815 108.800 -0.860 0.000 3.101 143 G HA2 0.454 4.415 3.960 0.001 0.000 0.272 143 G HA3 0.454 4.415 3.960 0.001 0.000 0.272 143 G C -0.207 174.532 174.900 -0.269 0.000 0.801 143 G CA -0.081 44.456 45.100 -0.939 0.000 1.978 143 G HN 0.681 nan 8.290 nan 0.000 0.591 144 A N 1.081 123.939 122.820 0.063 0.000 2.456 144 A HA 0.745 5.066 4.320 0.001 0.000 0.288 144 A C -1.153 176.456 177.584 0.042 0.000 1.042 144 A CA -0.511 51.532 52.037 0.009 0.000 0.738 144 A CB 1.865 20.821 19.000 -0.073 0.000 1.266 144 A HN 1.212 nan 8.150 nan 0.000 0.407 145 V N 1.580 121.473 119.914 -0.034 0.000 3.203 145 V HA 0.947 5.068 4.120 0.001 0.000 0.305 145 V C -1.060 174.982 176.094 -0.087 0.000 1.361 145 V CA 0.228 62.457 62.300 -0.118 0.000 1.066 145 V CB 2.702 34.300 31.823 -0.376 0.000 1.085 145 V HN 1.740 nan 8.190 nan 0.000 0.456 146 T N 0.169 114.662 114.554 -0.102 0.000 3.071 146 T HA 0.747 5.098 4.350 0.001 0.000 0.311 146 T C -1.164 173.480 174.700 -0.095 0.000 1.042 146 T CA -0.549 61.510 62.100 -0.068 0.000 1.028 146 T CB 1.124 69.963 68.868 -0.048 0.000 1.068 146 T HN 0.739 nan 8.240 nan 0.000 0.451 147 V N 1.722 121.590 119.914 -0.077 0.000 2.630 147 V HA 0.947 5.068 4.120 0.001 0.000 0.305 147 V C 0.276 176.318 176.094 -0.087 0.000 1.046 147 V CA -0.843 61.376 62.300 -0.135 0.000 0.934 147 V CB 1.424 33.160 31.823 -0.143 0.000 1.003 147 V HN 1.380 nan 8.190 nan 0.000 0.451 148 A N 2.949 125.667 122.820 -0.170 0.000 2.427 148 A HA 0.788 5.108 4.320 0.001 0.000 0.298 148 A C -1.755 175.770 177.584 -0.098 0.000 1.036 148 A CA -0.556 51.455 52.037 -0.044 0.000 0.701 148 A CB 0.988 19.977 19.000 -0.019 0.000 1.250 148 A HN 0.753 nan 8.150 nan 0.000 0.412 149 W N 1.334 122.650 121.300 0.026 0.000 2.578 149 W HA 0.731 5.391 4.660 0.001 0.000 0.346 149 W C 0.203 176.750 176.519 0.047 0.000 1.075 149 W CA -0.281 57.092 57.345 0.046 0.000 1.233 149 W CB 1.916 31.414 29.460 0.064 0.000 1.358 149 W HN 0.618 nan 8.180 nan 0.000 0.574 150 K N 1.192 121.799 120.400 0.345 0.000 2.477 150 K HA 0.820 5.140 4.320 0.001 0.000 0.255 150 K C -1.276 175.413 176.600 0.148 0.000 0.952 150 K CA -1.102 55.296 56.287 0.184 0.000 0.826 150 K CB 2.278 34.837 32.500 0.098 0.000 1.331 150 K HN 0.408 nan 8.250 nan 0.000 0.437 151 A N 1.976 124.783 122.820 -0.022 0.000 2.340 151 A HA 0.415 4.735 4.320 0.001 0.000 0.297 151 A C -0.597 176.851 177.584 -0.227 0.000 1.195 151 A CA -0.344 51.489 52.037 -0.339 0.000 0.769 151 A CB 0.281 18.977 19.000 -0.506 0.000 1.163 151 A HN 0.865 nan 8.150 nan 0.000 0.472 152 D N 1.575 121.832 120.400 -0.237 0.000 2.983 152 D HA -0.233 4.407 4.640 0.001 0.000 0.225 152 D C 1.182 177.459 176.300 -0.038 0.000 1.174 152 D CA 2.857 56.803 54.000 -0.090 0.000 0.831 152 D CB -1.081 39.718 40.800 -0.002 0.000 1.104 152 D HN 1.903 nan 8.370 nan 0.000 0.421 153 G N -1.422 107.360 108.800 -0.029 0.000 2.339 153 G HA2 -0.249 3.711 3.960 0.001 0.000 0.209 153 G HA3 -0.249 3.711 3.960 0.001 0.000 0.209 153 G C 0.282 175.187 174.900 0.010 0.000 1.015 153 G CA 0.517 45.615 45.100 -0.003 0.000 0.635 153 G HN 1.007 nan 8.290 nan 0.000 0.499 154 S N 1.597 117.304 115.700 0.011 0.000 2.585 154 S HA 0.713 5.183 4.470 0.001 0.000 0.277 154 S C -2.300 172.324 174.600 0.042 0.000 1.241 154 S CA -1.380 56.835 58.200 0.025 0.000 1.041 154 S CB 2.215 65.431 63.200 0.028 0.000 0.987 154 S HN 0.203 nan 8.310 nan 0.000 0.512 155 P HA 0.142 nan 4.420 nan 0.000 0.270 155 P C -1.051 176.300 177.300 0.086 0.000 1.221 155 P CA -0.255 62.892 63.100 0.077 0.000 0.788 155 P CB 0.349 32.087 31.700 0.063 0.000 0.904 156 V N 2.679 122.665 119.914 0.121 0.000 2.487 156 V HA 0.216 4.336 4.120 0.001 0.000 0.298 156 V C 0.888 177.035 176.094 0.087 0.000 1.028 156 V CA -0.237 62.124 62.300 0.102 0.000 0.860 156 V CB 1.575 33.472 31.823 0.123 0.000 0.991 156 V HN 0.515 nan 8.190 nan 0.000 0.427 157 K N 2.975 123.410 120.400 0.058 0.000 2.102 157 K HA 0.389 4.709 4.320 0.001 0.000 0.206 157 K C 0.956 177.574 176.600 0.030 0.000 1.031 157 K CA 0.834 57.150 56.287 0.049 0.000 0.962 157 K CB 0.115 32.639 32.500 0.040 0.000 0.811 157 K HN 0.709 nan 8.250 nan 0.000 0.453 158 A N 0.544 123.374 122.820 0.017 0.000 2.371 158 A HA 0.465 4.786 4.320 0.001 0.000 0.257 158 A C 0.940 178.501 177.584 -0.038 0.000 1.089 158 A CA 0.511 52.547 52.037 -0.002 0.000 0.794 158 A CB -0.118 18.885 19.000 0.006 0.000 1.029 158 A HN 0.595 nan 8.150 nan 0.000 0.488 159 G N 0.206 108.977 108.800 -0.048 0.000 2.176 159 G HA2 -0.145 3.816 3.960 0.001 0.000 0.253 159 G HA3 -0.145 3.816 3.960 0.001 0.000 0.253 159 G C 0.143 174.964 174.900 -0.131 0.000 0.979 159 G CA 0.134 45.179 45.100 -0.092 0.000 0.641 159 G HN 1.343 nan 8.290 nan 0.000 0.530 160 V N 0.096 119.959 119.914 -0.086 0.000 2.567 160 V HA 0.761 4.881 4.120 0.001 0.000 0.289 160 V C 0.172 176.303 176.094 0.062 0.000 1.049 160 V CA -0.316 61.956 62.300 -0.047 0.000 0.969 160 V CB 1.785 33.644 31.823 0.059 0.000 0.995 160 V HN 0.331 nan 8.190 nan 0.000 0.471 161 E N 1.404 121.697 120.200 0.155 0.000 2.287 161 E HA 0.576 4.926 4.350 0.001 0.000 0.274 161 E C -1.174 175.612 176.600 0.310 0.000 0.896 161 E CA -0.234 56.275 56.400 0.182 0.000 0.788 161 E CB 2.106 31.872 29.700 0.110 0.000 1.244 161 E HN 0.728 nan 8.360 nan 0.000 0.408 162 T N 2.371 117.065 114.554 0.234 0.000 2.886 162 T HA 0.537 4.887 4.350 0.001 0.000 0.292 162 T C -0.530 174.278 174.700 0.179 0.000 1.012 162 T CA -0.849 61.386 62.100 0.226 0.000 0.982 162 T CB 1.329 70.303 68.868 0.176 0.000 1.018 162 T HN 0.511 nan 8.240 nan 0.000 0.451 163 T N 0.742 115.409 114.554 0.188 0.000 2.922 163 T HA 0.515 4.865 4.350 0.001 0.000 0.285 163 T C -0.003 174.778 174.700 0.135 0.000 1.005 163 T CA -0.957 61.237 62.100 0.157 0.000 1.061 163 T CB 0.554 69.525 68.868 0.172 0.000 1.007 163 T HN 0.389 nan 8.240 nan 0.000 0.502 164 K N 2.813 123.283 120.400 0.118 0.000 2.326 164 K HA 0.268 4.589 4.320 0.001 0.000 0.275 164 K C -2.059 174.632 176.600 0.152 0.000 1.018 164 K CA -1.530 54.826 56.287 0.115 0.000 0.962 164 K CB 0.291 32.847 32.500 0.093 0.000 0.953 164 K HN 0.570 nan 8.250 nan 0.000 0.475 165 P HA -0.022 nan 4.420 nan 0.000 0.271 165 P C -0.833 176.645 177.300 0.296 0.000 1.218 165 P CA -0.142 63.120 63.100 0.270 0.000 0.780 165 P CB 1.044 32.952 31.700 0.346 0.000 0.901 166 S N 0.892 116.768 115.700 0.294 0.000 2.627 166 S HA 0.507 4.977 4.470 0.001 0.000 0.283 166 S C -0.441 174.153 174.600 -0.010 0.000 1.127 166 S CA -1.018 57.310 58.200 0.213 0.000 0.863 166 S CB 1.558 64.820 63.200 0.102 0.000 1.121 166 S HN 0.485 nan 8.310 nan 0.000 0.479 167 K N 1.327 121.565 120.400 -0.271 0.000 2.401 167 K HA 0.250 4.570 4.320 0.001 0.000 0.278 167 K C -0.241 176.203 176.600 -0.259 0.000 1.018 167 K CA -0.322 55.662 56.287 -0.504 0.000 0.981 167 K CB 0.273 32.493 32.500 -0.467 0.000 0.933 167 K HN 0.670 nan 8.250 nan 0.000 0.477 168 Q N 1.069 120.712 119.800 -0.262 0.000 2.249 168 Q HA 0.030 4.371 4.340 0.001 0.000 0.226 168 Q C 1.244 177.165 176.000 -0.131 0.000 0.983 168 Q CA -0.142 55.570 55.803 -0.150 0.000 0.930 168 Q CB 1.350 30.009 28.738 -0.131 0.000 1.193 168 Q HN 0.920 nan 8.270 nan 0.000 0.508 169 S N 0.509 116.157 115.700 -0.086 0.000 2.419 169 S HA -0.189 4.281 4.470 0.001 0.000 0.235 169 S C 1.052 175.606 174.600 -0.077 0.000 1.019 169 S CA 1.641 59.798 58.200 -0.071 0.000 0.982 169 S CB -0.372 62.799 63.200 -0.047 0.000 0.789 169 S HN 0.768 nan 8.310 nan 0.000 0.490 170 N N 1.789 120.438 118.700 -0.085 0.000 2.370 170 N HA 0.057 4.797 4.740 0.001 0.000 0.198 170 N C 0.018 175.463 175.510 -0.107 0.000 1.156 170 N CA 0.317 53.318 53.050 -0.082 0.000 0.839 170 N CB -0.934 37.514 38.487 -0.066 0.000 0.989 170 N HN 0.443 nan 8.380 nan 0.000 0.468 171 N N -1.226 117.389 118.700 -0.142 0.000 2.936 171 N HA -0.177 4.564 4.740 0.001 0.000 0.236 171 N C -0.686 174.700 175.510 -0.206 0.000 0.930 171 N CA 0.970 53.916 53.050 -0.173 0.000 0.966 171 N CB -1.016 37.394 38.487 -0.127 0.000 1.090 171 N HN 0.548 nan 8.380 nan 0.000 0.592 172 K N -0.319 119.967 120.400 -0.191 0.000 2.240 172 K HA 0.501 4.821 4.320 0.001 0.000 0.237 172 K C -0.301 176.097 176.600 -0.336 0.000 1.027 172 K CA -0.405 55.803 56.287 -0.132 0.000 0.937 172 K CB 0.629 33.084 32.500 -0.076 0.000 1.171 172 K HN -0.065 nan 8.250 nan 0.000 0.479 173 Y N -0.438 119.605 120.300 -0.428 0.000 2.496 173 Y HA 0.567 5.117 4.550 0.001 0.000 0.331 173 Y C -0.031 175.285 175.900 -0.973 0.000 1.140 173 Y CA -0.614 57.061 58.100 -0.709 0.000 1.166 173 Y CB 2.046 39.956 38.460 -0.918 0.000 1.249 173 Y HN 0.607 nan 8.280 nan 0.000 0.479 174 A N 0.790 123.411 122.820 -0.332 0.000 2.556 174 A HA 0.982 5.302 4.320 0.001 0.000 0.294 174 A C -1.563 176.164 177.584 0.238 0.000 1.091 174 A CA -0.235 51.799 52.037 -0.006 0.000 0.704 174 A CB 1.446 20.456 19.000 0.016 0.000 1.300 174 A HN 1.043 nan 8.150 nan 0.000 0.406 175 A N 0.035 123.057 122.820 0.338 0.000 2.610 175 A HA 0.912 5.232 4.320 0.001 0.000 0.291 175 A C -0.432 177.239 177.584 0.146 0.000 1.086 175 A CA 0.175 52.364 52.037 0.253 0.000 0.677 175 A CB 1.104 20.283 19.000 0.298 0.000 1.278 175 A HN 2.345 nan 8.150 nan 0.000 0.414 176 S N -0.268 115.495 115.700 0.105 0.000 2.599 176 S HA 0.900 5.370 4.470 0.001 0.000 0.287 176 S C -0.512 174.083 174.600 -0.010 0.000 1.105 176 S CA -0.283 57.918 58.200 0.001 0.000 0.899 176 S CB 1.713 64.906 63.200 -0.012 0.000 1.100 176 S HN 1.886 nan 8.310 nan 0.000 0.482 177 S N 0.305 115.920 115.700 -0.143 0.000 2.564 177 S HA 0.784 5.255 4.470 0.001 0.000 0.274 177 S C -2.188 172.422 174.600 0.017 0.000 1.124 177 S CA -0.585 57.676 58.200 0.100 0.000 0.869 177 S CB 0.861 64.203 63.200 0.236 0.000 1.105 177 S HN 0.663 nan 8.310 nan 0.000 0.472 178 Y N 1.758 122.262 120.300 0.340 0.000 2.477 178 Y HA 0.669 5.220 4.550 0.001 0.000 0.347 178 Y C -0.642 175.058 175.900 -0.334 0.000 0.981 178 Y CA -0.948 57.198 58.100 0.076 0.000 1.033 178 Y CB 1.808 40.270 38.460 0.002 0.000 1.245 178 Y HN 0.534 nan 8.280 nan 0.000 0.455 179 L N 2.592 123.475 121.223 -0.567 0.000 2.366 179 L HA 0.601 4.942 4.340 0.001 0.000 0.266 179 L C -0.859 175.759 176.870 -0.421 0.000 1.010 179 L CA -0.206 54.121 54.840 -0.856 0.000 0.879 179 L CB 0.807 41.906 42.059 -1.601 0.000 1.228 179 L HN 0.531 nan 8.230 nan 0.000 0.439 180 S N 5.462 121.013 115.700 -0.249 0.000 2.537 180 S HA 0.849 5.319 4.470 0.001 0.000 0.275 180 S C -0.420 174.103 174.600 -0.128 0.000 1.272 180 S CA -0.371 57.736 58.200 -0.155 0.000 1.050 180 S CB 0.907 64.045 63.200 -0.104 0.000 0.961 180 S HN 0.602 nan 8.310 nan 0.000 0.496 181 L N -0.059 121.108 121.223 -0.093 0.000 3.064 181 L HA 0.735 5.076 4.340 0.001 0.000 0.282 181 L C -0.156 176.717 176.870 0.004 0.000 1.045 181 L CA -1.135 53.684 54.840 -0.036 0.000 0.986 181 L CB 0.645 42.688 42.059 -0.027 0.000 1.571 181 L HN 0.535 nan 8.230 nan 0.000 0.377 182 T N -3.981 110.597 114.554 0.041 0.000 2.918 182 T HA 0.648 4.998 4.350 0.001 0.000 0.283 182 T C -2.168 172.569 174.700 0.062 0.000 1.001 182 T CA -1.719 60.406 62.100 0.042 0.000 1.041 182 T CB 1.507 70.394 68.868 0.032 0.000 1.028 182 T HN 0.586 nan 8.240 nan 0.000 0.511 183 P HA -0.024 nan 4.420 nan 0.000 0.220 183 P C 1.349 178.601 177.300 -0.080 0.000 1.148 183 P CA 0.741 63.721 63.100 -0.199 0.000 0.803 183 P CB 0.174 31.519 31.700 -0.592 0.000 0.782 184 E N 0.028 120.209 120.200 -0.031 0.000 2.015 184 E HA -0.224 4.126 4.350 0.001 0.000 0.191 184 E C 1.982 178.630 176.600 0.080 0.000 0.991 184 E CA 1.131 57.529 56.400 -0.004 0.000 0.802 184 E CB -0.301 29.396 29.700 -0.004 0.000 0.759 184 E HN 0.227 nan 8.360 nan 0.000 0.447 185 Q N 0.291 120.182 119.800 0.152 0.000 2.045 185 Q HA -0.235 4.106 4.340 0.001 0.000 0.206 185 Q C 2.110 178.402 176.000 0.486 0.000 0.991 185 Q CA 1.903 57.885 55.803 0.298 0.000 0.851 185 Q CB -0.708 28.203 28.738 0.289 0.000 0.911 185 Q HN 0.570 nan 8.270 nan 0.000 0.418 186 W N 2.191 123.603 121.300 0.187 0.000 2.301 186 W HA -0.301 4.360 4.660 0.000 0.000 0.325 186 W C 1.403 178.092 176.519 0.285 0.000 1.250 186 W CA 1.736 59.187 57.345 0.177 0.000 1.261 186 W CB -0.093 29.386 29.460 0.031 0.000 1.157 186 W HN 0.081 nan 8.180 nan 0.000 0.473 187 K N 0.315 120.658 120.400 -0.094 0.000 2.283 187 K HA -0.116 4.205 4.320 0.001 0.000 0.202 187 K C 2.050 178.564 176.600 -0.142 0.000 1.048 187 K CA 1.573 57.705 56.287 -0.258 0.000 0.948 187 K CB -0.343 32.069 32.500 -0.147 0.000 0.742 187 K HN 0.134 nan 8.250 nan 0.000 0.458 188 S N -0.014 115.660 115.700 -0.043 0.000 2.603 188 S HA 0.001 4.472 4.470 0.001 0.000 0.220 188 S C 0.487 174.937 174.600 -0.249 0.000 0.967 188 S CA -0.177 57.946 58.200 -0.129 0.000 0.920 188 S CB -0.211 62.904 63.200 -0.142 0.000 0.773 188 S HN 0.174 nan 8.310 nan 0.000 0.529 189 H N 0.662 119.676 119.070 -0.094 0.000 2.573 189 H HA 0.430 4.986 4.556 0.000 0.000 0.351 189 H C 0.685 175.879 175.328 -0.224 0.000 1.163 189 H CA -0.752 55.177 56.048 -0.199 0.000 1.205 189 H CB 1.323 30.825 29.762 -0.435 0.000 1.605 189 H HN 0.115 nan 8.280 nan 0.000 0.525 190 R N 0.576 121.025 120.500 -0.085 0.000 2.153 190 R HA 0.004 4.344 4.340 0.001 0.000 0.218 190 R C 0.179 176.425 176.300 -0.089 0.000 1.072 190 R CA 0.738 56.784 56.100 -0.089 0.000 0.990 190 R CB 0.298 30.559 30.300 -0.065 0.000 0.889 190 R HN 0.643 nan 8.270 nan 0.000 0.452 191 S N -2.012 113.603 115.700 -0.142 0.000 2.627 191 S HA 0.439 4.909 4.470 0.001 0.000 0.268 191 S C -1.587 172.882 174.600 -0.219 0.000 1.130 191 S CA -1.094 57.076 58.200 -0.050 0.000 0.819 191 S CB 1.029 64.237 63.200 0.013 0.000 1.100 191 S HN 0.066 nan 8.310 nan 0.000 0.465 192 Y N -0.201 120.195 120.300 0.160 0.000 2.581 192 Y HA 0.809 5.359 4.550 0.000 0.000 0.345 192 Y C 0.015 176.037 175.900 0.203 0.000 1.036 192 Y CA -0.604 57.620 58.100 0.207 0.000 1.042 192 Y CB 2.729 41.391 38.460 0.336 0.000 1.289 192 Y HN 0.902 nan 8.280 nan 0.000 0.471 193 S N 0.409 116.325 115.700 0.359 0.000 2.546 193 S HA 0.490 4.960 4.470 0.001 0.000 0.274 193 S C -1.714 172.934 174.600 0.080 0.000 1.121 193 S CA -0.724 57.584 58.200 0.180 0.000 0.887 193 S CB 1.823 65.070 63.200 0.079 0.000 1.094 193 S HN 0.762 nan 8.310 nan 0.000 0.474 194 c N 3.162 121.642 118.600 -0.200 0.000 2.301 194 c HA 0.644 5.214 4.570 0.001 0.000 0.323 194 c C -0.369 173.488 174.090 -0.388 0.000 1.265 194 c CA -0.203 55.741 56.329 -0.642 0.000 1.503 194 c CB -0.131 41.815 42.510 -0.940 0.000 2.195 194 c HN 0.939 nan 8.230 nan 0.000 0.477 195 Q N 4.615 124.205 119.800 -0.349 0.000 2.322 195 Q HA 0.669 5.009 4.340 0.001 0.000 0.265 195 Q C -1.504 174.358 176.000 -0.230 0.000 0.985 195 Q CA -0.408 55.264 55.803 -0.219 0.000 0.849 195 Q CB 1.753 30.412 28.738 -0.133 0.000 1.274 195 Q HN 0.707 nan 8.270 nan 0.000 0.449 196 V N 3.585 123.380 119.914 -0.200 0.000 2.384 196 V HA 0.382 4.502 4.120 0.001 0.000 0.287 196 V C -0.353 175.655 176.094 -0.143 0.000 1.020 196 V CA -0.458 61.723 62.300 -0.198 0.000 0.850 196 V CB 1.907 33.587 31.823 -0.238 0.000 0.987 196 V HN 0.814 nan 8.190 nan 0.000 0.436 197 T N 5.050 119.529 114.554 -0.124 0.000 2.758 197 T HA 0.436 4.786 4.350 0.001 0.000 0.285 197 T C -0.670 173.995 174.700 -0.058 0.000 0.981 197 T CA -0.196 61.855 62.100 -0.081 0.000 0.965 197 T CB 0.157 68.983 68.868 -0.071 0.000 0.927 197 T HN 0.731 nan 8.240 nan 0.000 0.448 198 H N 2.695 121.671 119.070 -0.157 0.000 2.759 198 H HA 0.153 4.710 4.556 0.000 0.000 0.354 198 H C -0.440 174.834 175.328 -0.089 0.000 1.074 198 H CA -0.573 55.380 56.048 -0.159 0.000 1.226 198 H CB 1.141 30.780 29.762 -0.204 0.000 1.648 198 H HN 0.546 nan 8.280 nan 0.000 0.529 199 E N 3.249 123.118 120.200 -0.551 0.000 2.103 199 E HA -0.231 4.119 4.350 0.001 0.000 0.186 199 E C 1.068 177.563 176.600 -0.176 0.000 1.392 199 E CA 1.262 57.430 56.400 -0.386 0.000 0.691 199 E CB -1.639 27.780 29.700 -0.468 0.000 1.068 199 E HN 1.078 nan 8.360 nan 0.000 0.328 200 G N -0.807 107.917 108.800 -0.126 0.000 2.220 200 G HA2 -0.362 3.599 3.960 0.001 0.000 0.269 200 G HA3 -0.362 3.599 3.960 0.001 0.000 0.269 200 G C 0.379 175.249 174.900 -0.051 0.000 0.977 200 G CA 0.661 45.716 45.100 -0.075 0.000 0.634 200 G HN 0.464 nan 8.290 nan 0.000 0.539 201 S N -0.138 115.536 115.700 -0.043 0.000 2.537 201 S HA 0.737 5.208 4.470 0.001 0.000 0.301 201 S C -0.066 174.522 174.600 -0.021 0.000 1.092 201 S CA -0.162 58.026 58.200 -0.019 0.000 1.048 201 S CB 2.068 65.271 63.200 0.006 0.000 1.053 201 S HN 0.341 nan 8.310 nan 0.000 0.501 202 T N 2.189 116.727 114.554 -0.028 0.000 2.807 202 T HA 0.574 4.924 4.350 0.001 0.000 0.279 202 T C -0.871 173.801 174.700 -0.048 0.000 0.993 202 T CA -0.386 61.688 62.100 -0.044 0.000 0.970 202 T CB 1.065 69.906 68.868 -0.045 0.000 0.950 202 T HN 0.326 nan 8.240 nan 0.000 0.441 203 V N 3.550 123.422 119.914 -0.070 0.000 2.540 203 V HA 0.578 4.699 4.120 0.001 0.000 0.302 203 V C -0.232 175.803 176.094 -0.098 0.000 1.035 203 V CA -0.754 61.501 62.300 -0.074 0.000 0.873 203 V CB 1.802 33.577 31.823 -0.080 0.000 0.992 203 V HN 0.889 nan 8.190 nan 0.000 0.428 204 E N 4.183 124.333 120.200 -0.083 0.000 2.256 204 E HA 0.545 4.895 4.350 0.001 0.000 0.268 204 E C -1.388 175.165 176.600 -0.078 0.000 0.877 204 E CA -0.872 55.472 56.400 -0.094 0.000 0.757 204 E CB 1.741 31.398 29.700 -0.071 0.000 1.183 204 E HN 0.415 nan 8.360 nan 0.000 0.418 205 K N 2.121 122.464 120.400 -0.095 0.000 2.259 205 K HA 0.526 4.846 4.320 0.001 0.000 0.249 205 K C -1.005 175.581 176.600 -0.023 0.000 0.942 205 K CA -0.722 55.524 56.287 -0.068 0.000 0.816 205 K CB 2.183 34.623 32.500 -0.100 0.000 1.155 205 K HN 0.571 nan 8.250 nan 0.000 0.428 206 T N 0.697 115.261 114.554 0.017 0.000 2.893 206 T HA 0.583 4.933 4.350 0.001 0.000 0.291 206 T C -0.668 174.104 174.700 0.120 0.000 1.028 206 T CA -0.739 61.410 62.100 0.081 0.000 0.995 206 T CB 1.675 70.582 68.868 0.066 0.000 1.051 206 T HN 0.382 nan 8.240 nan 0.000 0.470 207 V N -0.813 119.232 119.914 0.219 0.000 2.962 207 V HA 1.057 5.177 4.120 0.001 0.000 0.313 207 V C -0.845 175.435 176.094 0.310 0.000 1.099 207 V CA -1.348 61.115 62.300 0.272 0.000 0.971 207 V CB 1.544 33.587 31.823 0.366 0.000 1.028 207 V HN 1.150 nan 8.190 nan 0.000 0.430 208 A N 2.863 125.822 122.820 0.232 0.000 2.393 208 A HA 0.916 5.236 4.320 0.001 0.000 0.306 208 A C -2.266 175.318 177.584 -0.000 0.000 1.050 208 A CA -1.822 50.267 52.037 0.087 0.000 0.724 208 A CB 1.874 20.898 19.000 0.040 0.000 1.248 208 A HN 0.659 nan 8.150 nan 0.000 0.424 209 P HA -0.110 nan 4.420 nan 0.000 0.223 209 P C 1.266 178.522 177.300 -0.074 0.000 1.144 209 P CA 1.835 64.689 63.100 -0.410 0.000 0.783 209 P CB 0.250 31.489 31.700 -0.769 0.000 0.771 210 T N -0.923 113.602 114.554 -0.048 0.000 2.781 210 T HA -0.061 4.289 4.350 0.001 0.000 0.252 210 T C 1.005 175.732 174.700 0.045 0.000 1.039 210 T CA 0.399 62.499 62.100 -0.000 0.000 1.147 210 T CB -0.669 68.191 68.868 -0.013 0.000 0.865 210 T HN 0.354 nan 8.240 nan 0.000 0.423 211 E N 0.000 120.234 120.200 0.056 0.000 2.725 211 E HA 0.000 4.350 4.350 0.001 0.000 0.291 211 E CA 0.000 56.442 56.400 0.069 0.000 0.976 211 E CB 0.000 29.744 29.700 0.073 0.000 0.812 211 E HN 0.000 nan 8.360 nan 0.000 0.440