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 3l8y_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG AGGVGKSALT IQLIQNHFVD EYDPTIEDSY RKQVVIDGET DATA SEQUENCE CLLDILDTAG QEEYSAMRDQ YMRTGEGFLC VFAINNTKSF EDIHQYREQI DATA SEQUENCE KRVKDSDDVP MVLVGNKCDL AARTVESRQA QDLARSYGIP YIETSAKTRQ DATA SEQUENCE GVEDAFYTLV REIRQH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.268 176.300 -0.054 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 2 T N 1.425 115.934 114.554 -0.074 0.000 2.814 2 T HA 0.268 4.620 4.350 0.003 0.000 0.297 2 T C -0.537 174.031 174.700 -0.220 0.000 0.956 2 T CA -0.090 61.895 62.100 -0.191 0.000 1.123 2 T CB 0.601 69.312 68.868 -0.261 0.000 0.902 2 T HN 0.597 nan 8.240 nan 0.000 0.528 3 E N 2.409 122.452 120.200 -0.262 0.000 2.175 3 E HA 0.288 4.639 4.350 0.003 0.000 0.278 3 E C -1.341 175.070 176.600 -0.315 0.000 0.969 3 E CA -0.720 55.573 56.400 -0.177 0.000 0.796 3 E CB 0.667 30.315 29.700 -0.088 0.000 1.104 3 E HN 0.593 nan 8.360 nan 0.000 0.395 4 Y N 3.170 123.468 120.300 -0.004 0.000 2.342 4 Y HA 0.269 4.821 4.550 0.003 0.000 0.338 4 Y C -0.048 175.847 175.900 -0.010 0.000 0.965 4 Y CA -0.820 57.277 58.100 -0.005 0.000 1.159 4 Y CB 1.414 39.875 38.460 0.003 0.000 1.157 4 Y HN 0.256 nan 8.280 nan 0.000 0.486 5 K N 5.754 126.204 120.400 0.083 0.000 2.231 5 K HA 0.366 4.688 4.320 0.003 0.000 0.275 5 K C -0.967 175.609 176.600 -0.040 0.000 1.105 5 K CA -0.127 56.170 56.287 0.017 0.000 0.931 5 K CB 0.399 32.886 32.500 -0.021 0.000 1.296 5 K HN 0.574 nan 8.250 nan 0.000 0.446 6 L N 2.929 124.150 121.223 -0.004 0.000 2.325 6 L HA 0.492 4.834 4.340 0.003 0.000 0.279 6 L C -0.200 176.610 176.870 -0.101 0.000 1.054 6 L CA -1.206 53.605 54.840 -0.049 0.000 0.804 6 L CB 1.447 43.571 42.059 0.108 0.000 1.200 6 L HN 0.159 nan 8.230 nan 0.000 0.436 7 V N 3.353 123.111 119.914 -0.260 0.000 2.487 7 V HA 0.373 4.495 4.120 0.003 0.000 0.298 7 V C -0.127 175.966 176.094 -0.003 0.000 1.028 7 V CA -0.664 61.540 62.300 -0.160 0.000 0.860 7 V CB 2.300 33.927 31.823 -0.327 0.000 0.991 7 V HN 0.437 nan 8.190 nan 0.000 0.427 8 V N 5.921 125.879 119.914 0.073 0.000 2.370 8 V HA 0.648 4.770 4.120 0.003 0.000 0.279 8 V C -0.003 176.133 176.094 0.071 0.000 1.029 8 V CA -0.411 61.928 62.300 0.064 0.000 0.870 8 V CB 1.470 33.340 31.823 0.080 0.000 0.984 8 V HN 0.764 nan 8.190 nan 0.000 0.451 9 V N 2.031 121.969 119.914 0.040 0.000 3.102 9 V HA 1.166 5.288 4.120 0.003 0.000 0.312 9 V C 0.025 175.931 176.094 -0.314 0.000 1.135 9 V CA -0.032 62.239 62.300 -0.049 0.000 1.022 9 V CB 1.659 33.542 31.823 0.100 0.000 1.056 9 V HN 1.481 nan 8.190 nan 0.000 0.436 10 G N 0.143 108.472 108.800 -0.786 0.000 2.359 10 G HA2 0.605 4.567 3.960 0.003 0.000 0.314 10 G HA3 0.605 4.567 3.960 0.003 0.000 0.314 10 G C -0.365 174.171 174.900 -0.606 0.000 1.364 10 G CA -0.076 44.451 45.100 -0.955 0.000 0.978 10 G HN 2.058 nan 8.290 nan 0.000 0.615 11 A N -0.558 122.121 122.820 -0.236 0.000 2.448 11 A HA 0.656 4.978 4.320 0.003 0.000 0.239 11 A C 1.386 179.011 177.584 0.069 0.000 1.080 11 A CA 0.981 53.071 52.037 0.089 0.000 0.779 11 A CB -0.054 19.045 19.000 0.165 0.000 1.026 11 A HN 2.402 nan 8.150 nan 0.000 0.499 12 G N -0.791 108.089 108.800 0.133 0.000 2.305 12 G HA2 0.505 4.467 3.960 0.003 0.000 0.243 12 G HA3 0.505 4.467 3.960 0.003 0.000 0.243 12 G C 1.216 176.147 174.900 0.050 0.000 1.288 12 G CA 0.502 45.694 45.100 0.153 0.000 0.901 12 G HN 2.346 nan 8.290 nan 0.000 0.516 13 G N 0.171 108.897 108.800 -0.124 0.000 2.179 13 G HA2 -0.238 3.724 3.960 0.003 0.000 0.260 13 G HA3 -0.238 3.724 3.960 0.003 0.000 0.260 13 G C 1.282 176.032 174.900 -0.250 0.000 0.977 13 G CA 0.882 45.694 45.100 -0.480 0.000 0.641 13 G HN 1.969 nan 8.290 nan 0.000 0.533 14 V N -2.333 117.511 119.914 -0.116 0.000 2.970 14 V HA 0.499 4.621 4.120 0.003 0.000 0.260 14 V C 1.930 177.975 176.094 -0.083 0.000 1.100 14 V CA 1.819 64.079 62.300 -0.067 0.000 1.122 14 V CB -0.214 31.597 31.823 -0.019 0.000 0.721 14 V HN 2.285 nan 8.190 nan 0.000 0.483 15 G N 0.003 108.746 108.800 -0.095 0.000 2.145 15 G HA2 -0.190 3.772 3.960 0.003 0.000 0.145 15 G HA3 -0.190 3.772 3.960 0.003 0.000 0.145 15 G C 0.502 175.385 174.900 -0.029 0.000 1.017 15 G CA 0.246 45.313 45.100 -0.054 0.000 0.682 15 G HN 0.467 nan 8.290 nan 0.000 0.504 16 K N 0.504 120.886 120.400 -0.029 0.000 2.009 16 K HA -0.080 4.242 4.320 0.003 0.000 0.210 16 K C 2.619 179.234 176.600 0.024 0.000 1.049 16 K CA 1.859 58.146 56.287 0.001 0.000 0.929 16 K CB -0.241 32.264 32.500 0.008 0.000 0.714 16 K HN 0.325 nan 8.250 nan 0.000 0.440 17 S N 0.880 116.591 115.700 0.018 0.000 2.355 17 S HA -0.129 4.343 4.470 0.003 0.000 0.222 17 S C 2.200 176.765 174.600 -0.058 0.000 1.031 17 S CA 1.146 59.348 58.200 0.003 0.000 0.993 17 S CB -0.306 62.922 63.200 0.046 0.000 0.859 17 S HN 0.443 nan 8.310 nan 0.000 0.453 18 A N 1.577 124.372 122.820 -0.040 0.000 1.917 18 A HA -0.096 4.226 4.320 0.003 0.000 0.219 18 A C 2.155 179.738 177.584 -0.002 0.000 1.182 18 A CA 1.372 53.391 52.037 -0.030 0.000 0.633 18 A CB -0.862 18.177 19.000 0.065 0.000 0.819 18 A HN 0.442 nan 8.150 nan 0.000 0.448 19 L N -0.973 120.269 121.223 0.032 0.000 2.017 19 L HA -0.175 4.167 4.340 0.003 0.000 0.208 19 L C 2.874 179.784 176.870 0.067 0.000 1.073 19 L CA 1.895 56.792 54.840 0.094 0.000 0.745 19 L CB -0.821 41.319 42.059 0.136 0.000 0.894 19 L HN 0.374 nan 8.230 nan 0.000 0.432 20 T N -0.020 114.532 114.554 -0.004 0.000 2.708 20 T HA -0.143 4.209 4.350 0.003 0.000 0.266 20 T C 1.881 176.275 174.700 -0.511 0.000 1.037 20 T CA 1.394 63.329 62.100 -0.275 0.000 1.146 20 T CB -0.207 68.501 68.868 -0.267 0.000 0.865 20 T HN 0.181 nan 8.240 nan 0.000 0.435 21 I N 0.869 121.165 120.570 -0.456 0.000 2.315 21 I HA -0.164 4.007 4.170 0.003 0.000 0.248 21 I C 2.785 178.672 176.117 -0.383 0.000 1.117 21 I CA 0.999 62.020 61.300 -0.466 0.000 1.404 21 I CB -0.311 37.458 38.000 -0.385 0.000 1.071 21 I HN 0.171 nan 8.210 nan 0.000 0.419 22 Q N 1.227 120.865 119.800 -0.270 0.000 2.061 22 Q HA -0.236 4.105 4.340 0.003 0.000 0.204 22 Q C 2.107 177.994 176.000 -0.189 0.000 0.984 22 Q CA 1.898 57.594 55.803 -0.178 0.000 0.846 22 Q CB -0.491 28.207 28.738 -0.065 0.000 0.902 22 Q HN 0.451 nan 8.270 nan 0.000 0.421 23 L N -0.552 120.512 121.223 -0.264 0.000 2.017 23 L HA -0.146 4.196 4.340 0.003 0.000 0.208 23 L C 1.874 178.580 176.870 -0.272 0.000 1.073 23 L CA 1.586 56.223 54.840 -0.338 0.000 0.745 23 L CB -0.367 41.261 42.059 -0.719 0.000 0.894 23 L HN 0.311 nan 8.230 nan 0.000 0.432 24 I N -1.070 119.319 120.570 -0.301 0.000 2.400 24 I HA -0.102 4.070 4.170 0.003 0.000 0.248 24 I C 2.027 178.097 176.117 -0.079 0.000 1.109 24 I CA 1.191 62.379 61.300 -0.187 0.000 1.425 24 I CB -1.045 36.830 38.000 -0.208 0.000 1.094 24 I HN 0.460 nan 8.210 nan 0.000 0.425 25 Q N -0.122 119.628 119.800 -0.083 0.000 2.217 25 Q HA 0.159 4.501 4.340 0.003 0.000 0.217 25 Q C -0.411 175.668 176.000 0.132 0.000 0.844 25 Q CA -0.099 55.743 55.803 0.064 0.000 0.957 25 Q CB 0.469 29.309 28.738 0.171 0.000 1.127 25 Q HN 0.416 nan 8.270 nan 0.000 0.503 26 N N 1.096 119.798 118.700 0.003 0.000 2.735 26 N HA -0.206 4.536 4.740 0.003 0.000 0.248 26 N C -0.970 174.617 175.510 0.128 0.000 1.083 26 N CA 1.147 54.216 53.050 0.032 0.000 0.703 26 N CB -1.459 37.051 38.487 0.038 0.000 1.005 26 N HN 0.616 nan 8.380 nan 0.000 0.550 27 H N -3.557 115.522 119.070 0.016 0.000 3.008 27 H HA 0.623 5.181 4.556 0.003 0.000 0.354 27 H C -1.466 173.930 175.328 0.114 0.000 1.252 27 H CA -1.259 54.822 56.048 0.055 0.000 1.117 27 H CB 0.703 30.485 29.762 0.033 0.000 1.857 27 H HN -0.024 nan 8.280 nan 0.000 0.547 28 F N 2.442 122.396 119.950 0.008 0.000 2.405 28 F HA 0.473 5.002 4.527 0.003 0.000 0.355 28 F C -0.940 174.877 175.800 0.028 0.000 1.121 28 F CA -1.085 56.889 58.000 -0.044 0.000 1.112 28 F CB 1.071 40.061 39.000 -0.016 0.000 1.126 28 F HN 0.478 nan 8.300 nan 0.000 0.481 29 V N 7.731 127.283 119.914 -0.602 0.000 2.405 29 V HA 0.052 4.174 4.120 0.003 0.000 0.264 29 V C 0.216 175.707 176.094 -1.005 0.000 1.048 29 V CA 0.089 62.067 62.300 -0.536 0.000 0.966 29 V CB 0.676 32.332 31.823 -0.278 0.000 1.015 29 V HN 0.756 nan 8.190 nan 0.000 0.477 30 D N 2.123 122.128 120.400 -0.659 0.000 2.183 30 D HA -0.044 4.598 4.640 0.003 0.000 0.205 30 D C 1.143 177.322 176.300 -0.202 0.000 0.962 30 D CA 0.609 54.326 54.000 -0.471 0.000 0.849 30 D CB 0.270 40.989 40.800 -0.135 0.000 0.978 30 D HN 0.836 nan 8.370 nan 0.000 0.488 31 E N 0.265 120.391 120.200 -0.122 0.000 2.349 31 E HA -0.006 4.346 4.350 0.003 0.000 0.262 31 E C -0.839 175.803 176.600 0.071 0.000 1.088 31 E CA -0.663 55.733 56.400 -0.007 0.000 0.899 31 E CB 0.729 30.430 29.700 0.001 0.000 1.044 31 E HN 0.283 nan 8.360 nan 0.000 0.420 32 Y N 1.813 122.091 120.300 -0.037 0.000 2.491 32 Y HA 0.197 4.750 4.550 0.004 0.000 0.334 32 Y C -1.144 174.756 175.900 0.000 0.000 0.969 32 Y CA -1.137 56.953 58.100 -0.016 0.000 1.241 32 Y CB 0.878 39.343 38.460 0.007 0.000 1.105 32 Y HN 0.482 nan 8.280 nan 0.000 0.503 33 D N 8.608 129.103 120.400 0.158 0.000 2.427 33 D HA 0.244 4.886 4.640 0.003 0.000 0.226 33 D C -2.434 173.887 176.300 0.035 0.000 1.076 33 D CA -1.356 52.632 54.000 -0.020 0.000 0.849 33 D CB 1.663 42.468 40.800 0.008 0.000 1.052 33 D HN 0.435 nan 8.370 nan 0.000 0.515 34 P HA 0.024 nan 4.420 nan 0.000 0.264 34 P C -0.179 177.158 177.300 0.061 0.000 1.183 34 P CA 0.155 63.304 63.100 0.082 0.000 0.763 34 P CB 0.525 32.259 31.700 0.057 0.000 0.807 35 T N 3.539 118.164 114.554 0.118 0.000 2.909 35 T HA 0.220 4.572 4.350 0.003 0.000 0.289 35 T C 1.478 176.116 174.700 -0.104 0.000 1.005 35 T CA -0.453 61.655 62.100 0.014 0.000 1.084 35 T CB 0.683 69.593 68.868 0.070 0.000 0.975 35 T HN 0.141 nan 8.240 nan 0.000 0.509 36 I N 0.748 121.177 120.570 -0.235 0.000 2.731 36 I HA 0.263 4.435 4.170 0.003 0.000 0.235 36 I C 0.700 176.711 176.117 -0.177 0.000 1.064 36 I CA 0.767 61.883 61.300 -0.307 0.000 1.439 36 I CB -0.494 37.298 38.000 -0.346 0.000 1.255 36 I HN 0.575 nan 8.210 nan 0.000 0.446 37 E N 0.865 120.935 120.200 -0.218 0.000 2.454 37 E HA 0.293 4.645 4.350 0.003 0.000 0.315 37 E C -1.839 174.627 176.600 -0.224 0.000 0.907 37 E CA -0.188 56.029 56.400 -0.306 0.000 0.797 37 E CB 0.979 30.252 29.700 -0.711 0.000 1.396 37 E HN 0.102 nan 8.360 nan 0.000 0.389 38 D N 1.118 121.444 120.400 -0.122 0.000 2.342 38 D HA 0.463 5.105 4.640 0.003 0.000 0.243 38 D C -0.874 175.376 176.300 -0.083 0.000 1.019 38 D CA -0.496 53.433 54.000 -0.119 0.000 0.864 38 D CB 2.123 42.877 40.800 -0.077 0.000 1.315 38 D HN 0.198 nan 8.370 nan 0.000 0.468 39 S N 0.877 116.460 115.700 -0.196 0.000 2.500 39 S HA 0.651 5.123 4.470 0.003 0.000 0.301 39 S C -1.640 172.781 174.600 -0.298 0.000 1.092 39 S CA -0.551 57.587 58.200 -0.104 0.000 1.030 39 S CB 0.404 63.578 63.200 -0.043 0.000 1.031 39 S HN 0.288 nan 8.310 nan 0.000 0.483 40 Y N 2.049 122.348 120.300 -0.003 0.000 2.462 40 Y HA 0.621 5.172 4.550 0.003 0.000 0.346 40 Y C 0.287 176.180 175.900 -0.011 0.000 0.976 40 Y CA -0.887 57.204 58.100 -0.014 0.000 1.044 40 Y CB 1.905 40.343 38.460 -0.035 0.000 1.230 40 Y HN 0.537 nan 8.280 nan 0.000 0.455 41 R N 2.149 122.727 120.500 0.130 0.000 2.575 41 R HA 0.633 4.975 4.340 0.003 0.000 0.293 41 R C -1.423 174.915 176.300 0.064 0.000 0.983 41 R CA -1.096 55.050 56.100 0.077 0.000 0.887 41 R CB 2.457 32.783 30.300 0.043 0.000 1.184 41 R HN 0.589 nan 8.270 nan 0.000 0.445 42 K N 1.599 122.027 120.400 0.046 0.000 2.543 42 K HA 0.130 4.452 4.320 0.003 0.000 0.255 42 K C -1.519 175.099 176.600 0.029 0.000 0.934 42 K CA -0.624 55.682 56.287 0.032 0.000 0.810 42 K CB 2.377 34.887 32.500 0.016 0.000 1.315 42 K HN 0.495 nan 8.250 nan 0.000 0.433 43 Q N 3.377 123.192 119.800 0.025 0.000 2.295 43 Q HA 0.394 4.736 4.340 0.003 0.000 0.259 43 Q C -0.866 175.144 176.000 0.017 0.000 0.976 43 Q CA -0.557 55.259 55.803 0.022 0.000 0.923 43 Q CB 0.916 29.665 28.738 0.017 0.000 1.185 43 Q HN 0.457 nan 8.270 nan 0.000 0.410 44 V N 0.819 120.738 119.914 0.009 0.000 3.078 44 V HA 0.652 4.774 4.120 0.003 0.000 0.311 44 V C -0.783 175.284 176.094 -0.044 0.000 1.138 44 V CA -1.044 61.251 62.300 -0.009 0.000 1.007 44 V CB 1.966 33.784 31.823 -0.008 0.000 1.045 44 V HN 0.448 nan 8.190 nan 0.000 0.432 45 V N 3.830 123.712 119.914 -0.054 0.000 2.364 45 V HA 0.543 4.665 4.120 0.003 0.000 0.272 45 V C -0.151 175.838 176.094 -0.174 0.000 1.036 45 V CA -0.122 62.134 62.300 -0.074 0.000 0.880 45 V CB 0.892 32.696 31.823 -0.032 0.000 0.991 45 V HN 0.737 nan 8.190 nan 0.000 0.460 46 I N 4.072 124.507 120.570 -0.225 0.000 2.410 46 I HA 0.420 4.592 4.170 0.003 0.000 0.286 46 I C -0.233 175.778 176.117 -0.177 0.000 1.009 46 I CA -0.557 60.529 61.300 -0.356 0.000 1.111 46 I CB 1.690 39.345 38.000 -0.577 0.000 1.262 46 I HN 0.601 nan 8.210 nan 0.000 0.443 47 D N 5.466 125.795 120.400 -0.119 0.000 2.686 47 D HA -0.204 4.438 4.640 0.003 0.000 0.235 47 D C 1.157 177.436 176.300 -0.034 0.000 1.160 47 D CA 1.470 55.438 54.000 -0.053 0.000 0.645 47 D CB -0.929 39.844 40.800 -0.046 0.000 1.039 47 D HN 1.169 nan 8.370 nan 0.000 0.423 48 G N 0.154 108.935 108.800 -0.032 0.000 2.184 48 G HA2 -0.371 3.590 3.960 0.003 0.000 0.264 48 G HA3 -0.371 3.590 3.960 0.003 0.000 0.264 48 G C 0.109 175.001 174.900 -0.012 0.000 0.975 48 G CA 0.680 45.771 45.100 -0.016 0.000 0.642 48 G HN 0.635 nan 8.290 nan 0.000 0.536 49 E N 1.174 121.363 120.200 -0.018 0.000 2.134 49 E HA 0.497 4.849 4.350 0.003 0.000 0.278 49 E C -0.164 176.435 176.600 -0.002 0.000 0.959 49 E CA -0.383 56.020 56.400 0.003 0.000 0.783 49 E CB 0.548 30.267 29.700 0.032 0.000 1.095 49 E HN 0.099 nan 8.360 nan 0.000 0.399 50 T N 4.349 118.908 114.554 0.008 0.000 2.769 50 T HA 0.142 4.494 4.350 0.003 0.000 0.293 50 T C -0.392 174.328 174.700 0.034 0.000 0.931 50 T CA -0.217 61.889 62.100 0.009 0.000 1.139 50 T CB -0.275 68.597 68.868 0.007 0.000 0.881 50 T HN 0.396 nan 8.240 nan 0.000 0.532 51 C N 4.612 123.938 119.300 0.044 0.000 2.456 51 C HA 0.565 5.027 4.460 0.003 0.000 0.325 51 C C 0.050 175.089 174.990 0.083 0.000 1.217 51 C CA -1.185 57.902 59.018 0.115 0.000 1.687 51 C CB 1.095 28.933 27.740 0.163 0.000 2.270 51 C HN 0.710 nan 8.230 nan 0.000 0.499 52 L N 3.944 125.221 121.223 0.089 0.000 2.265 52 L HA 0.524 4.866 4.340 0.003 0.000 0.289 52 L C -0.774 176.164 176.870 0.114 0.000 1.033 52 L CA -0.008 54.873 54.840 0.068 0.000 0.814 52 L CB 0.643 42.720 42.059 0.030 0.000 1.203 52 L HN 0.690 nan 8.230 nan 0.000 0.423 53 L N 5.056 126.338 121.223 0.097 0.000 2.265 53 L HA 0.334 4.676 4.340 0.003 0.000 0.288 53 L C 0.051 176.971 176.870 0.083 0.000 1.058 53 L CA -0.256 54.649 54.840 0.109 0.000 0.809 53 L CB 1.401 43.501 42.059 0.068 0.000 1.179 53 L HN 0.528 nan 8.230 nan 0.000 0.429 54 D N 5.645 126.099 120.400 0.089 0.000 2.441 54 D HA 0.377 5.019 4.640 0.003 0.000 0.231 54 D C -0.690 175.661 176.300 0.085 0.000 1.073 54 D CA -0.350 53.694 54.000 0.074 0.000 0.850 54 D CB 1.138 41.969 40.800 0.051 0.000 1.062 54 D HN 0.326 nan 8.370 nan 0.000 0.524 55 I N 4.193 124.830 120.570 0.111 0.000 2.355 55 I HA 0.198 4.369 4.170 0.003 0.000 0.288 55 I C -0.138 176.076 176.117 0.161 0.000 0.999 55 I CA -1.010 60.371 61.300 0.135 0.000 1.163 55 I CB 1.915 39.991 38.000 0.127 0.000 1.316 55 I HN 0.195 nan 8.210 nan 0.000 0.454 56 L N 6.578 127.870 121.223 0.115 0.000 2.260 56 L HA 0.356 4.698 4.340 0.003 0.000 0.289 56 L C -0.396 176.548 176.870 0.122 0.000 1.057 56 L CA 0.140 55.045 54.840 0.108 0.000 0.811 56 L CB 0.708 42.819 42.059 0.087 0.000 1.184 56 L HN 0.454 nan 8.230 nan 0.000 0.429 57 D N 3.278 123.766 120.400 0.146 0.000 2.359 57 D HA 0.299 4.941 4.640 0.003 0.000 0.230 57 D C -0.146 176.199 176.300 0.075 0.000 1.118 57 D CA -0.126 53.959 54.000 0.141 0.000 0.844 57 D CB 0.847 41.788 40.800 0.235 0.000 1.059 57 D HN 0.664 nan 8.370 nan 0.000 0.493 58 T N 0.477 115.077 114.554 0.076 0.000 2.912 58 T HA 0.728 5.080 4.350 0.003 0.000 0.280 58 T C 0.328 175.087 174.700 0.097 0.000 0.989 58 T CA -0.991 61.149 62.100 0.067 0.000 0.995 58 T CB 1.400 70.337 68.868 0.115 0.000 1.077 58 T HN 0.351 nan 8.240 nan 0.000 0.531 59 A N 0.184 123.081 122.820 0.129 0.000 2.409 59 A HA 0.601 4.922 4.320 0.003 0.000 0.262 59 A C 1.346 179.063 177.584 0.222 0.000 1.113 59 A CA -0.202 51.967 52.037 0.220 0.000 0.790 59 A CB -0.098 19.110 19.000 0.346 0.000 1.046 59 A HN 1.158 nan 8.150 nan 0.000 0.496 60 G N 0.689 109.619 108.800 0.217 0.000 2.656 60 G HA2 0.086 4.048 3.960 0.003 0.000 0.211 60 G HA3 0.086 4.048 3.960 0.003 0.000 0.211 60 G C 0.452 175.471 174.900 0.199 0.000 1.137 60 G CA -0.066 45.155 45.100 0.202 0.000 0.802 60 G HN 0.649 nan 8.290 nan 0.000 0.527 61 Q N 1.528 121.434 119.800 0.178 0.000 2.281 61 Q HA 0.123 4.465 4.340 0.003 0.000 0.267 61 Q C 0.298 176.221 176.000 -0.128 0.000 1.053 61 Q CA -0.014 55.803 55.803 0.023 0.000 0.905 61 Q CB 1.191 29.913 28.738 -0.027 0.000 1.195 61 Q HN 0.304 nan 8.270 nan 0.000 0.398 62 E N 2.183 122.336 120.200 -0.077 0.000 2.505 62 E HA -0.107 4.245 4.350 0.003 0.000 0.197 62 E C 0.551 177.065 176.600 -0.143 0.000 1.111 62 E CA 0.297 56.659 56.400 -0.063 0.000 0.887 62 E CB 0.266 29.953 29.700 -0.022 0.000 0.913 62 E HN 0.596 nan 8.360 nan 0.000 0.517 63 E N -0.468 119.526 120.200 -0.344 0.000 2.076 63 E HA -0.076 4.276 4.350 0.003 0.000 0.190 63 E C 0.010 176.470 176.600 -0.233 0.000 0.979 63 E CA 0.677 56.853 56.400 -0.373 0.000 0.807 63 E CB 0.027 29.353 29.700 -0.622 0.000 0.761 63 E HN 0.308 nan 8.360 nan 0.000 0.454 64 Y N -0.308 120.020 120.300 0.047 0.000 2.387 64 Y HA 0.387 4.939 4.550 0.003 0.000 0.330 64 Y C 0.436 176.373 175.900 0.062 0.000 1.133 64 Y CA -1.096 57.032 58.100 0.047 0.000 1.152 64 Y CB 1.521 40.001 38.460 0.034 0.000 1.215 64 Y HN -0.261 nan 8.280 nan 0.000 0.466 65 S N 1.281 117.111 115.700 0.216 0.000 2.525 65 S HA 0.445 4.916 4.470 0.003 0.000 0.242 65 S C 1.128 175.824 174.600 0.160 0.000 1.164 65 S CA -0.052 58.278 58.200 0.217 0.000 1.154 65 S CB 0.234 63.547 63.200 0.188 0.000 0.875 65 S HN 1.018 nan 8.310 nan 0.000 0.482 66 A N 1.726 124.616 122.820 0.118 0.000 1.346 66 A HA -0.255 4.067 4.320 0.003 0.000 0.222 66 A C 0.801 178.435 177.584 0.083 0.000 0.346 66 A CA 1.898 53.984 52.037 0.081 0.000 1.095 66 A CB -1.156 17.888 19.000 0.073 0.000 1.469 66 A HN 0.501 nan 8.150 nan 0.000 0.722 67 M N -0.102 119.563 119.600 0.109 0.000 2.808 67 M HA 0.314 4.796 4.480 0.003 0.000 0.225 67 M C 0.857 177.268 176.300 0.185 0.000 1.103 67 M CA 0.045 55.413 55.300 0.113 0.000 0.982 67 M CB 0.291 32.940 32.600 0.081 0.000 1.314 67 M HN 0.614 nan 8.290 nan 0.000 0.505 68 R N 0.717 121.330 120.500 0.188 0.000 2.193 68 R HA -0.145 4.197 4.340 0.003 0.000 0.229 68 R C 0.462 176.906 176.300 0.239 0.000 1.110 68 R CA 1.856 58.098 56.100 0.237 0.000 0.988 68 R CB 0.273 30.686 30.300 0.189 0.000 0.871 68 R HN 0.433 nan 8.270 nan 0.000 0.458 69 D N 0.154 120.651 120.400 0.161 0.000 2.221 69 D HA -0.184 4.458 4.640 0.003 0.000 0.204 69 D C 1.788 178.160 176.300 0.121 0.000 0.982 69 D CA 0.943 55.017 54.000 0.123 0.000 0.857 69 D CB 0.047 40.887 40.800 0.067 0.000 0.934 69 D HN 0.263 nan 8.370 nan 0.000 0.475 70 Q N -0.493 119.372 119.800 0.108 0.000 2.083 70 Q HA -0.107 4.234 4.340 0.003 0.000 0.198 70 Q C 1.898 177.902 176.000 0.006 0.000 0.969 70 Q CA 0.951 56.767 55.803 0.021 0.000 0.838 70 Q CB -0.364 28.340 28.738 -0.058 0.000 0.900 70 Q HN 0.514 nan 8.270 nan 0.000 0.436 71 Y N 0.380 120.724 120.300 0.072 0.000 2.242 71 Y HA -0.095 4.456 4.550 0.002 0.000 0.291 71 Y C 2.330 178.287 175.900 0.096 0.000 1.137 71 Y CA 0.989 59.133 58.100 0.074 0.000 1.181 71 Y CB -0.104 38.401 38.460 0.076 0.000 0.989 71 Y HN 0.058 nan 8.280 nan 0.000 0.527 72 M N -0.960 118.816 119.600 0.294 0.000 2.419 72 M HA -0.134 4.348 4.480 0.003 0.000 0.264 72 M C 1.988 178.467 176.300 0.298 0.000 1.082 72 M CA 1.099 56.594 55.300 0.326 0.000 1.119 72 M CB -0.118 32.715 32.600 0.389 0.000 1.398 72 M HN 0.111 nan 8.290 nan 0.000 0.453 73 R N 0.089 120.700 120.500 0.185 0.000 2.103 73 R HA -0.150 4.192 4.340 0.003 0.000 0.242 73 R C 2.123 178.497 176.300 0.124 0.000 1.142 73 R CA 2.064 58.245 56.100 0.135 0.000 0.960 73 R CB -0.838 29.502 30.300 0.067 0.000 0.858 73 R HN 0.482 nan 8.270 nan 0.000 0.439 74 T N -2.149 112.458 114.554 0.090 0.000 3.113 74 T HA 0.073 4.425 4.350 0.003 0.000 0.256 74 T C 1.087 175.802 174.700 0.026 0.000 1.131 74 T CA 0.241 62.371 62.100 0.051 0.000 1.074 74 T CB 0.057 68.941 68.868 0.028 0.000 0.944 74 T HN 0.221 nan 8.240 nan 0.000 0.516 75 G N 1.054 109.864 108.800 0.017 0.000 2.272 75 G HA2 0.205 4.166 3.960 0.003 0.000 0.247 75 G HA3 0.205 4.166 3.960 0.003 0.000 0.247 75 G C 0.358 175.160 174.900 -0.163 0.000 1.272 75 G CA -0.429 44.526 45.100 -0.242 0.000 0.921 75 G HN 0.493 nan 8.290 nan 0.000 0.495 76 E N 1.414 121.509 120.200 -0.175 0.000 2.276 76 E HA 0.159 4.511 4.350 0.003 0.000 0.193 76 E C 1.309 177.875 176.600 -0.056 0.000 0.983 76 E CA 0.483 56.850 56.400 -0.055 0.000 0.861 76 E CB 0.614 30.313 29.700 -0.003 0.000 0.817 76 E HN 0.554 nan 8.360 nan 0.000 0.485 77 G N 0.331 109.011 108.800 -0.200 0.000 2.667 77 G HA2 0.546 4.508 3.960 0.003 0.000 0.298 77 G HA3 0.546 4.508 3.960 0.003 0.000 0.298 77 G C -1.500 173.206 174.900 -0.324 0.000 1.377 77 G CA -0.651 44.393 45.100 -0.093 0.000 0.964 77 G HN -0.044 nan 8.290 nan 0.000 0.493 78 F N 0.651 120.605 119.950 0.007 0.000 2.518 78 F HA 0.448 4.976 4.527 0.003 0.000 0.323 78 F C -0.211 175.574 175.800 -0.025 0.000 1.129 78 F CA -0.834 57.168 58.000 0.003 0.000 0.920 78 F CB 2.526 41.528 39.000 0.003 0.000 1.160 78 F HN 0.239 nan 8.300 nan 0.000 0.440 79 L N 4.176 125.442 121.223 0.072 0.000 2.261 79 L HA 0.382 4.724 4.340 0.003 0.000 0.289 79 L C -0.764 176.119 176.870 0.023 0.000 1.059 79 L CA -0.117 54.700 54.840 -0.038 0.000 0.816 79 L CB 0.247 42.162 42.059 -0.241 0.000 1.191 79 L HN 0.695 nan 8.230 nan 0.000 0.431 80 C N 5.008 124.346 119.300 0.062 0.000 2.200 80 C HA 0.491 4.953 4.460 0.003 0.000 0.328 80 C C 0.239 175.285 174.990 0.092 0.000 1.148 80 C CA -1.057 58.007 59.018 0.077 0.000 1.624 80 C CB -0.319 27.503 27.740 0.136 0.000 2.167 80 C HN 0.480 nan 8.230 nan 0.000 0.484 81 V N 5.299 125.216 119.914 0.005 0.000 2.427 81 V HA 0.643 4.765 4.120 0.003 0.000 0.286 81 V C -0.107 176.043 176.094 0.094 0.000 1.034 81 V CA -0.339 61.955 62.300 -0.010 0.000 0.893 81 V CB 0.838 32.605 31.823 -0.093 0.000 0.982 81 V HN 0.759 nan 8.190 nan 0.000 0.452 82 F N 2.252 122.238 119.950 0.060 0.000 2.631 82 F HA 0.995 5.524 4.527 0.002 0.000 0.328 82 F C -0.112 175.738 175.800 0.082 0.000 1.067 82 F CA -1.412 56.644 58.000 0.092 0.000 0.969 82 F CB 1.642 40.768 39.000 0.210 0.000 1.332 82 F HN 0.559 nan 8.300 nan 0.000 0.490 83 A N 1.634 124.547 122.820 0.155 0.000 2.304 83 A HA 0.578 4.900 4.320 0.003 0.000 0.323 83 A C 0.516 178.208 177.584 0.180 0.000 1.195 83 A CA -0.579 51.461 52.037 0.005 0.000 0.826 83 A CB 0.370 19.387 19.000 0.029 0.000 1.184 83 A HN 1.086 nan 8.150 nan 0.000 0.496 84 I N 0.835 121.424 120.570 0.032 0.000 2.850 84 I HA -0.118 4.053 4.170 0.003 0.000 0.266 84 I C 1.138 177.321 176.117 0.110 0.000 1.257 84 I CA 1.670 63.062 61.300 0.153 0.000 1.465 84 I CB -0.421 37.613 38.000 0.057 0.000 1.091 84 I HN 0.566 nan 8.210 nan 0.000 0.467 85 N N 0.585 119.333 118.700 0.080 0.000 2.251 85 N HA 0.028 4.770 4.740 0.003 0.000 0.217 85 N C -0.225 175.332 175.510 0.077 0.000 1.124 85 N CA -0.017 53.068 53.050 0.058 0.000 0.843 85 N CB -0.356 38.149 38.487 0.031 0.000 1.024 85 N HN 0.419 nan 8.380 nan 0.000 0.501 86 N N 0.200 118.976 118.700 0.127 0.000 2.690 86 N HA 0.189 4.931 4.740 0.003 0.000 0.255 86 N C -0.021 175.593 175.510 0.174 0.000 1.195 86 N CA -0.141 52.989 53.050 0.134 0.000 0.790 86 N CB 1.062 39.629 38.487 0.132 0.000 1.216 86 N HN -0.130 nan 8.380 nan 0.000 0.528 87 T N 1.251 115.878 114.554 0.122 0.000 2.684 87 T HA -0.183 4.169 4.350 0.003 0.000 0.267 87 T C 1.588 176.381 174.700 0.155 0.000 1.036 87 T CA 1.483 63.657 62.100 0.123 0.000 1.148 87 T CB 0.096 69.007 68.868 0.071 0.000 0.863 87 T HN 0.389 nan 8.240 nan 0.000 0.436 88 K N 1.775 122.248 120.400 0.120 0.000 2.074 88 K HA -0.122 4.200 4.320 0.003 0.000 0.209 88 K C 2.475 179.157 176.600 0.137 0.000 1.048 88 K CA 2.018 58.369 56.287 0.108 0.000 0.926 88 K CB -0.693 31.860 32.500 0.089 0.000 0.713 88 K HN 0.434 nan 8.250 nan 0.000 0.444 89 S N -0.543 115.265 115.700 0.180 0.000 2.382 89 S HA -0.183 4.289 4.470 0.003 0.000 0.228 89 S C 2.082 176.826 174.600 0.241 0.000 1.027 89 S CA 1.101 59.436 58.200 0.226 0.000 0.991 89 S CB -0.849 62.501 63.200 0.251 0.000 0.823 89 S HN 0.421 nan 8.310 nan 0.000 0.469 90 F N 2.541 122.494 119.950 0.005 0.000 2.146 90 F HA 0.021 4.550 4.527 0.003 0.000 0.298 90 F C 2.359 178.056 175.800 -0.172 0.000 1.096 90 F CA 1.679 59.471 58.000 -0.346 0.000 1.275 90 F CB -0.216 38.413 39.000 -0.619 0.000 1.008 90 F HN 0.210 nan 8.300 nan 0.000 0.480 91 E N -0.179 119.963 120.200 -0.097 0.000 2.204 91 E HA -0.206 4.145 4.350 0.003 0.000 0.194 91 E C 1.423 177.978 176.600 -0.075 0.000 0.989 91 E CA 1.153 57.469 56.400 -0.140 0.000 0.824 91 E CB -0.216 29.476 29.700 -0.013 0.000 0.756 91 E HN 0.455 nan 8.360 nan 0.000 0.477 92 D N 0.550 120.968 120.400 0.029 0.000 2.312 92 D HA -0.076 4.566 4.640 0.003 0.000 0.211 92 D C 1.770 178.199 176.300 0.215 0.000 0.964 92 D CA 0.333 54.411 54.000 0.131 0.000 0.877 92 D CB 0.041 41.002 40.800 0.268 0.000 0.924 92 D HN 0.115 nan 8.370 nan 0.000 0.515 93 I N 0.615 121.258 120.570 0.121 0.000 2.151 93 I HA -0.294 3.878 4.170 0.003 0.000 0.243 93 I C 2.211 178.430 176.117 0.171 0.000 1.080 93 I CA 1.380 62.783 61.300 0.173 0.000 1.339 93 I CB -1.037 36.969 38.000 0.009 0.000 1.039 93 I HN 0.144 nan 8.210 nan 0.000 0.409 94 H N 1.222 120.301 119.070 0.015 0.000 2.390 94 H HA -0.251 4.307 4.556 0.003 0.000 0.298 94 H C 2.345 177.643 175.328 -0.050 0.000 1.106 94 H CA 2.408 58.465 56.048 0.015 0.000 1.297 94 H CB -0.015 29.744 29.762 -0.004 0.000 1.375 94 H HN 0.540 nan 8.280 nan 0.000 0.509 95 Q N -1.200 118.597 119.800 -0.004 0.000 2.167 95 Q HA -0.178 4.164 4.340 0.003 0.000 0.202 95 Q C 1.451 177.290 176.000 -0.268 0.000 0.970 95 Q CA 1.460 57.167 55.803 -0.159 0.000 0.855 95 Q CB -0.397 28.215 28.738 -0.211 0.000 0.911 95 Q HN 0.540 nan 8.270 nan 0.000 0.438 96 Y N 0.909 121.164 120.300 -0.074 0.000 2.200 96 Y HA -0.042 4.510 4.550 0.003 0.000 0.290 96 Y C 2.616 178.403 175.900 -0.188 0.000 1.137 96 Y CA 1.397 59.445 58.100 -0.086 0.000 1.163 96 Y CB -0.152 38.295 38.460 -0.022 0.000 0.988 96 Y HN 0.087 nan 8.280 nan 0.000 0.518 97 R N 0.493 120.916 120.500 -0.129 0.000 2.081 97 R HA -0.161 4.180 4.340 0.003 0.000 0.235 97 R C 1.935 178.018 176.300 -0.362 0.000 1.131 97 R CA 1.506 57.399 56.100 -0.344 0.000 0.960 97 R CB -0.013 29.904 30.300 -0.638 0.000 0.856 97 R HN 0.249 nan 8.270 nan 0.000 0.436 98 E N 0.550 120.545 120.200 -0.343 0.000 2.077 98 E HA -0.265 4.087 4.350 0.003 0.000 0.193 98 E C 1.824 178.302 176.600 -0.204 0.000 0.989 98 E CA 1.183 57.424 56.400 -0.266 0.000 0.800 98 E CB -0.198 29.375 29.700 -0.212 0.000 0.746 98 E HN 0.512 nan 8.360 nan 0.000 0.452 99 Q N 0.381 120.066 119.800 -0.191 0.000 2.084 99 Q HA -0.132 4.210 4.340 0.003 0.000 0.202 99 Q C 2.341 178.227 176.000 -0.190 0.000 0.978 99 Q CA 1.007 56.719 55.803 -0.153 0.000 0.844 99 Q CB -0.080 28.584 28.738 -0.123 0.000 0.898 99 Q HN 0.244 nan 8.270 nan 0.000 0.426 100 I N 0.777 121.172 120.570 -0.293 0.000 2.127 100 I HA -0.327 3.845 4.170 0.003 0.000 0.241 100 I C 2.403 178.301 176.117 -0.365 0.000 1.075 100 I CA 1.427 62.415 61.300 -0.520 0.000 1.334 100 I CB -0.243 37.291 38.000 -0.777 0.000 1.040 100 I HN 0.157 nan 8.210 nan 0.000 0.405 101 K N 0.249 120.479 120.400 -0.283 0.000 2.063 101 K HA -0.205 4.117 4.320 0.003 0.000 0.208 101 K C 2.313 178.834 176.600 -0.132 0.000 1.048 101 K CA 1.375 57.546 56.287 -0.192 0.000 0.928 101 K CB -0.236 32.155 32.500 -0.181 0.000 0.713 101 K HN 0.283 nan 8.250 nan 0.000 0.442 102 R N 0.590 121.013 120.500 -0.127 0.000 2.070 102 R HA -0.135 4.207 4.340 0.003 0.000 0.233 102 R C 2.488 178.752 176.300 -0.060 0.000 1.137 102 R CA 1.856 57.907 56.100 -0.082 0.000 0.945 102 R CB -0.531 29.723 30.300 -0.076 0.000 0.845 102 R HN 0.205 nan 8.270 nan 0.000 0.430 103 V N -0.701 119.172 119.914 -0.067 0.000 2.626 103 V HA -0.102 4.020 4.120 0.003 0.000 0.252 103 V C 1.460 177.555 176.094 0.002 0.000 1.067 103 V CA 1.511 63.801 62.300 -0.017 0.000 1.081 103 V CB -0.260 31.574 31.823 0.019 0.000 0.686 103 V HN 0.114 nan 8.190 nan 0.000 0.468 104 K N -0.699 119.682 120.400 -0.030 0.000 2.361 104 K HA 0.133 4.455 4.320 0.003 0.000 0.194 104 K C 0.419 177.018 176.600 -0.001 0.000 1.032 104 K CA 0.561 56.851 56.287 0.005 0.000 1.048 104 K CB -0.320 32.179 32.500 -0.002 0.000 0.842 104 K HN 0.602 nan 8.250 nan 0.000 0.526 105 D N 1.097 121.484 120.400 -0.021 0.000 2.723 105 D HA -0.148 4.494 4.640 0.003 0.000 0.236 105 D C -0.628 175.667 176.300 -0.008 0.000 1.138 105 D CA 0.914 54.905 54.000 -0.015 0.000 0.676 105 D CB -1.205 39.595 40.800 -0.001 0.000 1.069 105 D HN 0.158 nan 8.370 nan 0.000 0.430 106 S N -0.561 115.125 115.700 -0.022 0.000 2.537 106 S HA 0.370 4.841 4.470 0.003 0.000 0.271 106 S C -0.307 174.273 174.600 -0.033 0.000 1.148 106 S CA -0.357 57.839 58.200 -0.006 0.000 0.868 106 S CB 1.587 64.805 63.200 0.029 0.000 1.115 106 S HN 0.030 nan 8.310 nan 0.000 0.461 107 D N 1.055 121.445 120.400 -0.016 0.000 2.349 107 D HA 0.197 4.839 4.640 0.003 0.000 0.214 107 D C -0.082 176.217 176.300 -0.002 0.000 1.063 107 D CA -0.023 53.958 54.000 -0.032 0.000 0.847 107 D CB 0.136 40.924 40.800 -0.021 0.000 0.933 107 D HN 0.339 nan 8.370 nan 0.000 0.513 108 D N 0.750 121.175 120.400 0.043 0.000 2.483 108 D HA 0.216 4.858 4.640 0.003 0.000 0.281 108 D C -1.300 175.072 176.300 0.119 0.000 1.174 108 D CA -0.619 53.447 54.000 0.110 0.000 0.938 108 D CB 0.609 41.505 40.800 0.159 0.000 1.002 108 D HN -0.163 nan 8.370 nan 0.000 0.501 109 V N 3.552 123.482 119.914 0.027 0.000 2.448 109 V HA 0.470 4.592 4.120 0.003 0.000 0.295 109 V C -2.030 174.078 176.094 0.022 0.000 1.025 109 V CA -1.984 60.301 62.300 -0.024 0.000 0.859 109 V CB 1.810 33.609 31.823 -0.041 0.000 0.988 109 V HN 0.347 nan 8.190 nan 0.000 0.431 110 P HA 0.228 nan 4.420 nan 0.000 0.260 110 P C -0.558 176.822 177.300 0.133 0.000 1.185 110 P CA 0.662 63.801 63.100 0.064 0.000 0.763 110 P CB 0.199 31.915 31.700 0.027 0.000 0.776 111 M N 1.942 121.611 119.600 0.116 0.000 2.569 111 M HA 0.451 4.933 4.480 0.003 0.000 0.279 111 M C -1.310 175.056 176.300 0.109 0.000 1.253 111 M CA -0.969 54.409 55.300 0.130 0.000 0.867 111 M CB 2.835 35.497 32.600 0.103 0.000 1.727 111 M HN -0.130 nan 8.290 nan 0.000 0.467 112 V N 2.321 122.293 119.914 0.097 0.000 2.686 112 V HA 0.447 4.569 4.120 0.003 0.000 0.306 112 V C -1.178 174.992 176.094 0.126 0.000 1.065 112 V CA -0.802 61.550 62.300 0.087 0.000 0.894 112 V CB 2.195 34.021 31.823 0.005 0.000 1.004 112 V HN 0.675 nan 8.190 nan 0.000 0.424 113 L N 6.117 127.473 121.223 0.223 0.000 2.290 113 L HA 0.607 4.949 4.340 0.003 0.000 0.284 113 L C -0.409 176.641 176.870 0.301 0.000 1.078 113 L CA 0.417 55.466 54.840 0.348 0.000 0.815 113 L CB 1.321 43.678 42.059 0.497 0.000 1.162 113 L HN 0.470 nan 8.230 nan 0.000 0.435 114 V N 4.823 124.847 119.914 0.184 0.000 2.409 114 V HA 0.561 4.683 4.120 0.003 0.000 0.291 114 V C 0.566 176.481 176.094 -0.298 0.000 1.020 114 V CA -0.486 61.765 62.300 -0.081 0.000 0.848 114 V CB 1.406 33.119 31.823 -0.183 0.000 0.990 114 V HN 0.895 nan 8.190 nan 0.000 0.430 115 G N 3.204 111.755 108.800 -0.415 0.000 2.571 115 G HA2 0.357 4.319 3.960 0.003 0.000 0.327 115 G HA3 0.357 4.319 3.960 0.003 0.000 0.327 115 G C -0.294 174.298 174.900 -0.513 0.000 1.008 115 G CA -0.291 44.294 45.100 -0.857 0.000 1.136 115 G HN 0.626 nan 8.290 nan 0.000 0.444 116 N N 1.233 119.639 118.700 -0.489 0.000 2.458 116 N HA 0.306 5.048 4.740 0.003 0.000 0.271 116 N C 0.660 176.057 175.510 -0.189 0.000 1.210 116 N CA -0.530 52.359 53.050 -0.269 0.000 0.978 116 N CB 0.518 38.884 38.487 -0.203 0.000 1.206 116 N HN 0.470 nan 8.380 nan 0.000 0.536 117 K N -0.409 119.909 120.400 -0.135 0.000 3.167 117 K HA -0.183 4.138 4.320 0.003 0.000 0.272 117 K C 0.741 177.283 176.600 -0.098 0.000 1.137 117 K CA 0.754 56.980 56.287 -0.101 0.000 0.800 117 K CB -2.685 29.779 32.500 -0.061 0.000 1.253 117 K HN 0.693 nan 8.250 nan 0.000 0.497 118 C N -0.711 118.519 119.300 -0.117 0.000 2.491 118 C HA -0.031 4.431 4.460 0.003 0.000 0.277 118 C C 2.031 176.969 174.990 -0.086 0.000 1.455 118 C CA 0.634 59.595 59.018 -0.095 0.000 1.758 118 C CB -0.541 27.133 27.740 -0.110 0.000 1.745 118 C HN 0.601 nan 8.230 nan 0.000 0.558 119 D N 1.200 121.538 120.400 -0.103 0.000 2.317 119 D HA -0.030 4.612 4.640 0.003 0.000 0.211 119 D C 0.716 176.972 176.300 -0.073 0.000 0.966 119 D CA 0.386 54.326 54.000 -0.100 0.000 0.876 119 D CB -0.225 40.490 40.800 -0.142 0.000 0.927 119 D HN 0.541 nan 8.370 nan 0.000 0.519 120 L N 0.710 121.897 121.223 -0.060 0.000 2.371 120 L HA 0.321 4.663 4.340 0.003 0.000 0.272 120 L C 1.495 178.350 176.870 -0.026 0.000 1.124 120 L CA -0.478 54.340 54.840 -0.036 0.000 0.816 120 L CB 1.583 43.627 42.059 -0.025 0.000 1.129 120 L HN -0.081 nan 8.230 nan 0.000 0.448 121 A N 2.674 125.482 122.820 -0.018 0.000 2.132 121 A HA 0.197 4.519 4.320 0.003 0.000 0.213 121 A C 1.524 179.103 177.584 -0.007 0.000 1.154 121 A CA 0.722 52.751 52.037 -0.014 0.000 0.753 121 A CB -0.125 18.867 19.000 -0.013 0.000 0.826 121 A HN 0.754 nan 8.150 nan 0.000 0.469 122 A N 0.602 123.421 122.820 -0.003 0.000 2.958 122 A HA 0.289 4.611 4.320 0.003 0.000 0.247 122 A C 0.749 178.337 177.584 0.007 0.000 1.679 122 A CA -0.378 51.661 52.037 0.004 0.000 1.345 122 A CB -0.862 18.144 19.000 0.009 0.000 1.013 122 A HN 0.459 nan 8.150 nan 0.000 0.641 123 R N 0.597 121.098 120.500 0.002 0.000 2.401 123 R HA 0.188 4.530 4.340 0.003 0.000 0.299 123 R C 0.876 177.175 176.300 -0.002 0.000 1.064 123 R CA 1.043 57.145 56.100 0.004 0.000 1.000 123 R CB 0.419 30.717 30.300 -0.002 0.000 0.973 123 R HN 0.464 nan 8.270 nan 0.000 0.438 124 T N -0.426 114.128 114.554 0.001 0.000 2.975 124 T HA 0.155 4.507 4.350 0.003 0.000 0.261 124 T C 0.118 174.779 174.700 -0.065 0.000 0.984 124 T CA -0.256 61.834 62.100 -0.017 0.000 0.911 124 T CB 0.559 69.429 68.868 0.004 0.000 1.127 124 T HN 0.214 nan 8.240 nan 0.000 0.514 125 V N 3.168 123.038 119.914 -0.074 0.000 2.313 125 V HA 0.433 4.554 4.120 0.003 0.000 0.278 125 V C -0.319 175.685 176.094 -0.150 0.000 1.017 125 V CA -1.046 61.120 62.300 -0.225 0.000 0.823 125 V CB 1.203 32.854 31.823 -0.286 0.000 1.010 125 V HN 0.309 nan 8.190 nan 0.000 0.443 126 E N 1.952 122.043 120.200 -0.181 0.000 2.383 126 E HA 0.149 4.500 4.350 0.003 0.000 0.264 126 E C 1.333 177.868 176.600 -0.109 0.000 1.050 126 E CA 0.048 56.385 56.400 -0.104 0.000 0.896 126 E CB 1.505 31.151 29.700 -0.090 0.000 0.982 126 E HN 0.570 nan 8.360 nan 0.000 0.424 127 S N 2.287 117.986 115.700 -0.002 0.000 2.365 127 S HA -0.257 4.215 4.470 0.003 0.000 0.225 127 S C 1.809 176.382 174.600 -0.044 0.000 1.039 127 S CA 1.873 60.126 58.200 0.088 0.000 1.033 127 S CB 0.049 63.345 63.200 0.160 0.000 0.887 127 S HN 0.435 nan 8.310 nan 0.000 0.447 128 R N 1.128 121.598 120.500 -0.049 0.000 2.091 128 R HA -0.015 4.327 4.340 0.003 0.000 0.238 128 R C 2.404 178.630 176.300 -0.123 0.000 1.136 128 R CA 2.030 58.093 56.100 -0.063 0.000 0.959 128 R CB -0.920 29.355 30.300 -0.041 0.000 0.856 128 R HN 0.593 nan 8.270 nan 0.000 0.437 129 Q N -0.819 118.875 119.800 -0.177 0.000 2.096 129 Q HA -0.132 4.210 4.340 0.003 0.000 0.204 129 Q C 2.043 177.913 176.000 -0.217 0.000 0.982 129 Q CA 1.968 57.646 55.803 -0.209 0.000 0.850 129 Q CB -0.234 28.303 28.738 -0.335 0.000 0.901 129 Q HN 0.490 nan 8.270 nan 0.000 0.422 130 A N 0.660 123.218 122.820 -0.436 0.000 1.929 130 A HA -0.184 4.138 4.320 0.003 0.000 0.216 130 A C 1.933 179.206 177.584 -0.518 0.000 1.176 130 A CA 1.001 52.731 52.037 -0.511 0.000 0.628 130 A CB -0.305 18.077 19.000 -1.031 0.000 0.816 130 A HN 0.319 nan 8.150 nan 0.000 0.444 131 Q N -0.117 119.437 119.800 -0.410 0.000 2.096 131 Q HA -0.212 4.130 4.340 0.003 0.000 0.204 131 Q C 1.372 177.326 176.000 -0.078 0.000 0.982 131 Q CA 1.621 57.358 55.803 -0.110 0.000 0.850 131 Q CB -0.242 28.500 28.738 0.007 0.000 0.901 131 Q HN 0.580 nan 8.270 nan 0.000 0.422 132 D N 0.435 120.778 120.400 -0.096 0.000 2.117 132 D HA -0.134 4.508 4.640 0.003 0.000 0.198 132 D C 1.803 178.022 176.300 -0.135 0.000 0.982 132 D CA 0.647 54.597 54.000 -0.084 0.000 0.828 132 D CB -0.192 40.567 40.800 -0.068 0.000 0.967 132 D HN 0.090 nan 8.370 nan 0.000 0.464 133 L N 1.036 122.161 121.223 -0.164 0.000 2.017 133 L HA -0.079 4.263 4.340 0.003 0.000 0.208 133 L C 2.129 178.705 176.870 -0.490 0.000 1.073 133 L CA 1.860 56.492 54.840 -0.347 0.000 0.745 133 L CB -0.908 40.975 42.059 -0.293 0.000 0.894 133 L HN -0.014 nan 8.230 nan 0.000 0.432 134 A N -0.416 122.278 122.820 -0.210 0.000 1.883 134 A HA -0.278 4.044 4.320 0.003 0.000 0.217 134 A C 2.554 180.128 177.584 -0.018 0.000 1.186 134 A CA 1.940 53.956 52.037 -0.034 0.000 0.624 134 A CB -0.746 18.337 19.000 0.138 0.000 0.822 134 A HN 0.515 nan 8.150 nan 0.000 0.444 135 R N 0.249 120.729 120.500 -0.034 0.000 2.091 135 R HA -0.173 4.169 4.340 0.003 0.000 0.238 135 R C 2.485 178.778 176.300 -0.013 0.000 1.136 135 R CA 2.118 58.216 56.100 -0.005 0.000 0.959 135 R CB -0.335 29.959 30.300 -0.011 0.000 0.856 135 R HN 0.678 nan 8.270 nan 0.000 0.437 136 S N -0.644 114.998 115.700 -0.097 0.000 2.419 136 S HA -0.134 4.338 4.470 0.003 0.000 0.233 136 S C 1.527 176.183 174.600 0.092 0.000 1.016 136 S CA 0.761 58.924 58.200 -0.062 0.000 0.974 136 S CB -0.300 62.806 63.200 -0.157 0.000 0.786 136 S HN 0.412 nan 8.310 nan 0.000 0.492 137 Y N 1.800 122.125 120.300 0.041 0.000 2.523 137 Y HA 0.388 4.940 4.550 0.003 0.000 0.279 137 Y C 2.064 177.989 175.900 0.042 0.000 1.139 137 Y CA -0.878 57.243 58.100 0.036 0.000 1.296 137 Y CB -0.958 37.523 38.460 0.034 0.000 1.045 137 Y HN 0.428 nan 8.280 nan 0.000 0.538 138 G N 1.437 110.348 108.800 0.184 0.000 2.198 138 G HA2 -0.269 3.693 3.960 0.003 0.000 0.257 138 G HA3 -0.269 3.693 3.960 0.003 0.000 0.257 138 G C 0.121 175.103 174.900 0.137 0.000 1.042 138 G CA 0.479 45.657 45.100 0.130 0.000 0.791 138 G HN 0.504 nan 8.290 nan 0.000 0.502 139 I N -3.345 117.323 120.570 0.164 0.000 2.892 139 I HA 0.846 5.018 4.170 0.003 0.000 0.306 139 I C -2.560 173.649 176.117 0.154 0.000 1.078 139 I CA -3.428 57.968 61.300 0.161 0.000 1.032 139 I CB 2.050 40.169 38.000 0.199 0.000 1.229 139 I HN -0.127 nan 8.210 nan 0.000 0.435 140 P HA 0.127 nan 4.420 nan 0.000 0.271 140 P C -1.677 175.745 177.300 0.204 0.000 1.218 140 P CA 0.273 63.453 63.100 0.133 0.000 0.780 140 P CB 0.177 31.925 31.700 0.080 0.000 0.901 141 Y N 3.400 123.741 120.300 0.068 0.000 2.331 141 Y HA 0.612 5.164 4.550 0.003 0.000 0.338 141 Y C -0.880 175.043 175.900 0.039 0.000 0.992 141 Y CA -0.873 57.275 58.100 0.080 0.000 1.121 141 Y CB 0.656 39.178 38.460 0.105 0.000 1.184 141 Y HN 0.209 nan 8.280 nan 0.000 0.469 142 I N 5.944 126.176 120.570 -0.562 0.000 2.533 142 I HA 0.303 4.474 4.170 0.003 0.000 0.290 142 I C -0.774 174.902 176.117 -0.735 0.000 1.056 142 I CA -0.868 60.099 61.300 -0.555 0.000 1.057 142 I CB 2.137 39.975 38.000 -0.269 0.000 1.240 142 I HN 0.542 nan 8.210 nan 0.000 0.423 143 E N 4.058 123.884 120.200 -0.624 0.000 2.266 143 E HA 0.510 4.861 4.350 0.003 0.000 0.277 143 E C -0.569 175.863 176.600 -0.281 0.000 1.018 143 E CA -0.405 55.735 56.400 -0.434 0.000 0.840 143 E CB 1.955 31.481 29.700 -0.290 0.000 1.082 143 E HN 0.668 nan 8.360 nan 0.000 0.395 144 T N -1.350 113.058 114.554 -0.244 0.000 2.896 144 T HA 0.498 4.850 4.350 0.003 0.000 0.297 144 T C -0.621 173.979 174.700 -0.166 0.000 1.108 144 T CA -0.947 61.040 62.100 -0.189 0.000 1.004 144 T CB 1.808 70.569 68.868 -0.179 0.000 1.159 144 T HN 0.235 nan 8.240 nan 0.000 0.499 145 S N -0.075 115.535 115.700 -0.149 0.000 2.707 145 S HA 0.602 5.073 4.470 0.003 0.000 0.303 145 S C 1.172 175.675 174.600 -0.162 0.000 1.132 145 S CA -0.173 57.929 58.200 -0.164 0.000 1.046 145 S CB 0.773 63.862 63.200 -0.185 0.000 1.004 145 S HN 1.182 nan 8.310 nan 0.000 0.483 146 A N 4.933 127.681 122.820 -0.121 0.000 2.019 146 A HA -0.023 4.299 4.320 0.003 0.000 0.219 146 A C 1.988 179.433 177.584 -0.232 0.000 1.164 146 A CA 1.577 53.591 52.037 -0.039 0.000 0.644 146 A CB -0.386 18.705 19.000 0.152 0.000 0.805 146 A HN 0.828 nan 8.150 nan 0.000 0.449 147 K N -0.448 119.525 120.400 -0.712 0.000 2.031 147 K HA -0.118 4.204 4.320 0.003 0.000 0.205 147 K C 1.964 178.231 176.600 -0.555 0.000 1.049 147 K CA 1.845 57.334 56.287 -1.330 0.000 0.939 147 K CB -0.181 31.543 32.500 -1.292 0.000 0.717 147 K HN 0.577 nan 8.250 nan 0.000 0.438 148 T N -2.558 111.789 114.554 -0.344 0.000 3.060 148 T HA 0.209 4.561 4.350 0.003 0.000 0.249 148 T C 0.664 175.278 174.700 -0.143 0.000 1.079 148 T CA -0.036 61.942 62.100 -0.204 0.000 1.013 148 T CB 0.079 68.848 68.868 -0.165 0.000 0.975 148 T HN 0.344 nan 8.240 nan 0.000 0.518 149 R N -0.331 120.083 120.500 -0.143 0.000 3.653 149 R HA -0.152 4.190 4.340 0.003 0.000 0.485 149 R C 0.267 176.503 176.300 -0.107 0.000 0.840 149 R CA 0.933 56.970 56.100 -0.105 0.000 1.409 149 R CB -1.842 28.407 30.300 -0.084 0.000 2.089 149 R HN 0.610 nan 8.270 nan 0.000 0.482 150 Q N 0.792 120.522 119.800 -0.116 0.000 2.262 150 Q HA 0.129 4.471 4.340 0.003 0.000 0.298 150 Q C 1.271 177.199 176.000 -0.120 0.000 1.083 150 Q CA 1.573 57.309 55.803 -0.112 0.000 0.962 150 Q CB 0.329 29.000 28.738 -0.111 0.000 1.104 150 Q HN 0.425 nan 8.270 nan 0.000 0.376 151 G N 2.397 111.125 108.800 -0.119 0.000 2.189 151 G HA2 -0.324 3.638 3.960 0.003 0.000 0.267 151 G HA3 -0.324 3.638 3.960 0.003 0.000 0.267 151 G C 0.668 175.493 174.900 -0.124 0.000 0.975 151 G CA 0.407 45.428 45.100 -0.132 0.000 0.644 151 G HN 0.559 nan 8.290 nan 0.000 0.537 152 V N 0.373 120.228 119.914 -0.099 0.000 2.237 152 V HA -0.170 3.952 4.120 0.003 0.000 0.245 152 V C 2.572 178.665 176.094 -0.002 0.000 1.046 152 V CA 2.877 65.163 62.300 -0.023 0.000 1.007 152 V CB -0.542 31.268 31.823 -0.022 0.000 0.638 152 V HN 0.595 nan 8.190 nan 0.000 0.445 153 E N -0.462 119.625 120.200 -0.189 0.000 2.110 153 E HA -0.258 4.093 4.350 0.003 0.000 0.193 153 E C 2.049 178.375 176.600 -0.458 0.000 0.988 153 E CA 1.282 57.379 56.400 -0.506 0.000 0.804 153 E CB -0.212 29.061 29.700 -0.712 0.000 0.745 153 E HN 0.540 nan 8.360 nan 0.000 0.458 154 D N 0.371 120.627 120.400 -0.241 0.000 2.104 154 D HA -0.154 4.488 4.640 0.003 0.000 0.194 154 D C 1.877 178.131 176.300 -0.076 0.000 0.994 154 D CA 1.423 55.347 54.000 -0.126 0.000 0.830 154 D CB -0.063 40.671 40.800 -0.109 0.000 0.959 154 D HN 0.146 nan 8.370 nan 0.000 0.452 155 A N -0.441 122.313 122.820 -0.111 0.000 1.858 155 A HA -0.138 4.184 4.320 0.003 0.000 0.216 155 A C 2.317 179.807 177.584 -0.157 0.000 1.190 155 A CA 1.194 53.127 52.037 -0.174 0.000 0.617 155 A CB -1.161 17.664 19.000 -0.291 0.000 0.827 155 A HN 0.283 nan 8.150 nan 0.000 0.443 156 F N -1.817 118.099 119.950 -0.056 0.000 2.146 156 F HA -0.125 4.403 4.527 0.003 0.000 0.298 156 F C 2.308 178.193 175.800 0.142 0.000 1.096 156 F CA 1.277 59.291 58.000 0.022 0.000 1.275 156 F CB -0.430 38.581 39.000 0.018 0.000 1.008 156 F HN 0.234 nan 8.300 nan 0.000 0.480 157 Y N 0.157 120.511 120.300 0.091 0.000 2.242 157 Y HA -0.150 4.402 4.550 0.003 0.000 0.291 157 Y C 2.677 178.551 175.900 -0.043 0.000 1.137 157 Y CA 1.032 59.128 58.100 -0.006 0.000 1.181 157 Y CB -1.747 36.706 38.460 -0.010 0.000 0.989 157 Y HN -0.007 nan 8.280 nan 0.000 0.527 158 T N 0.767 115.401 114.554 0.133 0.000 2.746 158 T HA -0.171 4.181 4.350 0.003 0.000 0.267 158 T C 2.075 176.789 174.700 0.024 0.000 1.039 158 T CA 1.247 63.377 62.100 0.051 0.000 1.142 158 T CB -0.639 68.240 68.868 0.018 0.000 0.866 158 T HN 0.147 nan 8.240 nan 0.000 0.444 159 L N 1.434 122.666 121.223 0.015 0.000 2.012 159 L HA -0.053 4.289 4.340 0.003 0.000 0.210 159 L C 2.456 179.311 176.870 -0.025 0.000 1.073 159 L CA 1.485 56.326 54.840 0.002 0.000 0.748 159 L CB -0.910 41.139 42.059 -0.016 0.000 0.891 159 L HN 0.075 nan 8.230 nan 0.000 0.431 160 V N 0.125 119.987 119.914 -0.088 0.000 2.252 160 V HA -0.367 3.755 4.120 0.003 0.000 0.249 160 V C 2.715 178.681 176.094 -0.214 0.000 1.056 160 V CA 2.389 64.494 62.300 -0.324 0.000 1.022 160 V CB -0.709 30.801 31.823 -0.521 0.000 0.641 160 V HN 0.485 nan 8.190 nan 0.000 0.445 161 R N -0.531 119.906 120.500 -0.105 0.000 2.152 161 R HA -0.120 4.222 4.340 0.003 0.000 0.232 161 R C 2.263 178.575 176.300 0.020 0.000 1.117 161 R CA 0.981 57.061 56.100 -0.034 0.000 0.981 161 R CB -0.225 30.070 30.300 -0.007 0.000 0.870 161 R HN 0.535 nan 8.270 nan 0.000 0.451 162 E N 0.848 121.066 120.200 0.030 0.000 2.072 162 E HA -0.115 4.237 4.350 0.003 0.000 0.190 162 E C 2.047 178.710 176.600 0.104 0.000 0.982 162 E CA 0.949 57.391 56.400 0.069 0.000 0.803 162 E CB -0.077 29.664 29.700 0.068 0.000 0.755 162 E HN 0.359 nan 8.360 nan 0.000 0.453 163 I N 0.781 121.408 120.570 0.094 0.000 2.208 163 I HA -0.274 3.898 4.170 0.003 0.000 0.245 163 I C 2.432 178.675 176.117 0.210 0.000 1.097 163 I CA 1.158 62.552 61.300 0.157 0.000 1.363 163 I CB -0.227 37.899 38.000 0.211 0.000 1.051 163 I HN -0.024 nan 8.210 nan 0.000 0.413 164 R N 0.393 120.993 120.500 0.168 0.000 2.148 164 R HA -0.140 4.202 4.340 0.003 0.000 0.227 164 R C 2.106 178.479 176.300 0.121 0.000 1.103 164 R CA 0.954 57.147 56.100 0.155 0.000 0.983 164 R CB -0.200 30.163 30.300 0.106 0.000 0.874 164 R HN 0.508 nan 8.270 nan 0.000 0.451 165 Q N -0.890 118.980 119.800 0.117 0.000 2.389 165 Q HA -0.040 4.302 4.340 0.003 0.000 0.204 165 Q C 0.363 176.431 176.000 0.114 0.000 0.944 165 Q CA 0.321 56.182 55.803 0.097 0.000 0.908 165 Q CB 0.121 28.910 28.738 0.085 0.000 1.002 165 Q HN 0.376 nan 8.270 nan 0.000 0.493 166 H N 0.000 119.108 119.070 0.064 0.000 2.539 166 H HA 0.000 4.558 4.556 0.003 0.000 0.296 166 H CA 0.000 56.085 56.048 0.061 0.000 1.023 166 H CB 0.000 29.806 29.762 0.074 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496