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 1ioz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG AGGVGKSALT IQLIQNHFVD EYDPTIEDSY RKQVVIDGET DATA SEQUENCE CLLDILDTAG XXXXXXXRDQ YMRTGEGFLC VFAINNTKSF EDIHQYREQI DATA SEQUENCE KRVKDSDDVP MVLVGNKCDL AARTVESRQA QDLARSYGIP YIETSAKTRQ DATA SEQUENCE GVEDAFYTLV REIRQHKLR 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 0.000 176.251 176.300 -0.082 0.000 1.140 1 M CA 0.000 55.273 55.300 -0.045 0.000 0.988 1 M CB 0.000 32.580 32.600 -0.033 0.000 1.302 2 T N 3.303 117.790 114.554 -0.111 0.000 2.832 2 T HA 0.319 4.669 4.350 -0.001 0.000 0.296 2 T C -0.599 173.897 174.700 -0.340 0.000 0.968 2 T CA -0.152 61.802 62.100 -0.242 0.000 1.107 2 T CB 0.599 69.294 68.868 -0.288 0.000 0.916 2 T HN 0.516 nan 8.240 nan 0.000 0.517 3 E N 1.643 121.614 120.200 -0.382 0.000 2.179 3 E HA 0.366 4.715 4.350 -0.001 0.000 0.275 3 E C -1.267 175.055 176.600 -0.463 0.000 0.945 3 E CA -0.668 55.554 56.400 -0.296 0.000 0.792 3 E CB 1.247 30.860 29.700 -0.143 0.000 1.125 3 E HN 0.545 nan 8.360 nan 0.000 0.397 4 Y N 1.409 121.702 120.300 -0.011 0.000 2.326 4 Y HA 0.260 4.807 4.550 -0.005 0.000 0.331 4 Y C -0.220 175.669 175.900 -0.019 0.000 0.962 4 Y CA -0.881 57.212 58.100 -0.011 0.000 1.167 4 Y CB 1.377 39.834 38.460 -0.005 0.000 1.148 4 Y HN 0.179 nan 8.280 nan 0.000 0.463 5 K N 5.298 125.754 120.400 0.094 0.000 2.273 5 K HA 0.452 4.772 4.320 -0.001 0.000 0.287 5 K C -0.956 175.616 176.600 -0.047 0.000 1.089 5 K CA -0.114 56.182 56.287 0.015 0.000 0.909 5 K CB 0.544 33.036 32.500 -0.014 0.000 1.123 5 K HN 0.547 nan 8.250 nan 0.000 0.473 6 L N 2.915 124.117 121.223 -0.035 0.000 2.325 6 L HA 0.559 4.899 4.340 -0.001 0.000 0.278 6 L C -0.355 176.424 176.870 -0.152 0.000 1.023 6 L CA -1.352 53.433 54.840 -0.091 0.000 0.811 6 L CB 1.664 43.765 42.059 0.070 0.000 1.249 6 L HN 0.208 nan 8.230 nan 0.000 0.431 7 V N 3.004 122.743 119.914 -0.291 0.000 2.483 7 V HA 0.345 4.465 4.120 -0.001 0.000 0.297 7 V C -0.141 175.913 176.094 -0.067 0.000 1.027 7 V CA -0.650 61.521 62.300 -0.216 0.000 0.855 7 V CB 2.229 33.870 31.823 -0.304 0.000 0.995 7 V HN 0.435 nan 8.190 nan 0.000 0.424 8 V N 6.100 125.993 119.914 -0.036 0.000 2.350 8 V HA 0.593 4.712 4.120 -0.001 0.000 0.276 8 V C 0.055 176.120 176.094 -0.049 0.000 1.028 8 V CA -0.390 61.893 62.300 -0.029 0.000 0.860 8 V CB 1.458 33.283 31.823 0.003 0.000 0.990 8 V HN 0.755 nan 8.190 nan 0.000 0.453 9 V N 2.153 122.020 119.914 -0.079 0.000 3.001 9 V HA 1.163 5.283 4.120 -0.001 0.000 0.314 9 V C 0.050 175.892 176.094 -0.421 0.000 1.099 9 V CA -0.125 62.041 62.300 -0.223 0.000 0.989 9 V CB 1.686 33.379 31.823 -0.217 0.000 1.040 9 V HN 1.335 nan 8.190 nan 0.000 0.434 10 G N 0.258 108.646 108.800 -0.686 0.000 2.347 10 G HA2 0.645 4.604 3.960 -0.001 0.000 0.303 10 G HA3 0.645 4.604 3.960 -0.001 0.000 0.303 10 G C -0.454 174.396 174.900 -0.084 0.000 1.481 10 G CA -0.164 44.631 45.100 -0.508 0.000 0.914 10 G HN 1.914 nan 8.290 nan 0.000 0.638 11 A N -0.491 122.452 122.820 0.205 0.000 2.492 11 A HA 0.637 4.957 4.320 -0.001 0.000 0.236 11 A C 1.359 179.037 177.584 0.158 0.000 1.078 11 A CA 0.937 53.132 52.037 0.263 0.000 0.773 11 A CB -0.020 19.135 19.000 0.257 0.000 1.023 11 A HN 2.333 nan 8.150 nan 0.000 0.504 12 G N -1.016 107.872 108.800 0.146 0.000 2.380 12 G HA2 0.516 4.475 3.960 -0.001 0.000 0.242 12 G HA3 0.516 4.475 3.960 -0.001 0.000 0.242 12 G C 1.204 176.164 174.900 0.100 0.000 1.298 12 G CA 0.419 45.585 45.100 0.110 0.000 0.878 12 G HN 2.325 nan 8.290 nan 0.000 0.542 13 G N 0.002 108.855 108.800 0.088 0.000 2.199 13 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.254 13 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.254 13 G C 1.356 176.305 174.900 0.081 0.000 0.982 13 G CA 0.900 46.049 45.100 0.083 0.000 0.632 13 G HN 1.945 nan 8.290 nan 0.000 0.529 14 V N -1.880 118.083 119.914 0.081 0.000 2.970 14 V HA 0.473 4.593 4.120 -0.001 0.000 0.260 14 V C 1.938 178.052 176.094 0.034 0.000 1.100 14 V CA 1.846 64.186 62.300 0.066 0.000 1.122 14 V CB -0.372 31.498 31.823 0.078 0.000 0.721 14 V HN 2.328 nan 8.190 nan 0.000 0.483 15 G N 0.010 108.836 108.800 0.043 0.000 2.151 15 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.156 15 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.156 15 G C 0.466 175.377 174.900 0.017 0.000 1.017 15 G CA 0.244 45.369 45.100 0.042 0.000 0.686 15 G HN 0.469 nan 8.290 nan 0.000 0.503 16 K N 0.360 120.769 120.400 0.014 0.000 2.002 16 K HA -0.048 4.271 4.320 -0.001 0.000 0.209 16 K C 2.598 179.189 176.600 -0.016 0.000 1.048 16 K CA 1.751 58.039 56.287 0.001 0.000 0.930 16 K CB -0.232 32.270 32.500 0.004 0.000 0.714 16 K HN 0.298 nan 8.250 nan 0.000 0.438 17 S N 0.845 116.530 115.700 -0.026 0.000 2.368 17 S HA -0.118 4.352 4.470 -0.001 0.000 0.224 17 S C 2.156 176.618 174.600 -0.231 0.000 1.029 17 S CA 1.143 59.251 58.200 -0.154 0.000 0.988 17 S CB -0.236 62.904 63.200 -0.100 0.000 0.838 17 S HN 0.435 nan 8.310 nan 0.000 0.462 18 A N 1.415 124.168 122.820 -0.111 0.000 1.940 18 A HA -0.059 4.261 4.320 -0.001 0.000 0.219 18 A C 2.117 179.671 177.584 -0.050 0.000 1.176 18 A CA 1.223 53.221 52.037 -0.065 0.000 0.631 18 A CB -0.733 18.349 19.000 0.136 0.000 0.814 18 A HN 0.450 nan 8.150 nan 0.000 0.446 19 L N -1.031 120.185 121.223 -0.012 0.000 2.027 19 L HA -0.156 4.184 4.340 -0.001 0.000 0.206 19 L C 2.863 179.758 176.870 0.041 0.000 1.074 19 L CA 1.831 56.705 54.840 0.056 0.000 0.745 19 L CB -0.865 41.253 42.059 0.100 0.000 0.898 19 L HN 0.354 nan 8.230 nan 0.000 0.433 20 T N 0.135 114.668 114.554 -0.034 0.000 2.708 20 T HA -0.147 4.203 4.350 -0.001 0.000 0.266 20 T C 1.946 176.397 174.700 -0.415 0.000 1.037 20 T CA 1.164 63.127 62.100 -0.227 0.000 1.146 20 T CB -0.078 68.627 68.868 -0.271 0.000 0.865 20 T HN 0.071 nan 8.240 nan 0.000 0.435 21 I N 1.393 121.689 120.570 -0.458 0.000 2.226 21 I HA -0.120 4.049 4.170 -0.001 0.000 0.245 21 I C 2.675 178.605 176.117 -0.311 0.000 1.100 21 I CA 1.293 62.313 61.300 -0.467 0.000 1.374 21 I CB -1.258 36.420 38.000 -0.537 0.000 1.057 21 I HN 0.263 nan 8.210 nan 0.000 0.413 22 Q N 0.196 119.854 119.800 -0.238 0.000 2.096 22 Q HA -0.222 4.117 4.340 -0.001 0.000 0.204 22 Q C 2.340 178.251 176.000 -0.148 0.000 0.982 22 Q CA 1.466 57.181 55.803 -0.147 0.000 0.850 22 Q CB -0.578 28.114 28.738 -0.076 0.000 0.901 22 Q HN 0.404 nan 8.270 nan 0.000 0.422 23 L N 0.510 121.599 121.223 -0.222 0.000 1.994 23 L HA -0.188 4.151 4.340 -0.001 0.000 0.208 23 L C 2.097 178.834 176.870 -0.222 0.000 1.071 23 L CA 1.488 56.152 54.840 -0.294 0.000 0.745 23 L CB -0.548 41.126 42.059 -0.642 0.000 0.892 23 L HN 0.129 nan 8.230 nan 0.000 0.431 24 I N -0.742 119.689 120.570 -0.231 0.000 2.193 24 I HA -0.226 3.944 4.170 -0.001 0.000 0.240 24 I C 2.206 178.293 176.117 -0.050 0.000 1.084 24 I CA 1.491 62.712 61.300 -0.131 0.000 1.365 24 I CB -1.348 36.574 38.000 -0.130 0.000 1.064 24 I HN 0.454 nan 8.210 nan 0.000 0.410 25 Q N 0.218 120.003 119.800 -0.024 0.000 2.282 25 Q HA 0.139 4.478 4.340 -0.001 0.000 0.206 25 Q C -0.278 175.819 176.000 0.162 0.000 0.878 25 Q CA -0.148 55.718 55.803 0.105 0.000 0.944 25 Q CB 0.418 29.311 28.738 0.257 0.000 1.100 25 Q HN 0.397 nan 8.270 nan 0.000 0.509 26 N N 1.834 120.572 118.700 0.064 0.000 2.747 26 N HA -0.157 4.583 4.740 -0.001 0.000 0.249 26 N C -0.911 174.686 175.510 0.146 0.000 1.107 26 N CA 1.489 54.574 53.050 0.058 0.000 0.707 26 N CB -1.718 36.790 38.487 0.035 0.000 1.054 26 N HN 0.598 nan 8.380 nan 0.000 0.555 27 H N -2.407 116.655 119.070 -0.013 0.000 3.046 27 H HA 0.406 4.961 4.556 -0.001 0.000 0.361 27 H C -1.421 173.956 175.328 0.082 0.000 1.235 27 H CA -0.838 55.228 56.048 0.029 0.000 1.146 27 H CB 0.485 30.253 29.762 0.010 0.000 1.859 27 H HN -0.074 nan 8.280 nan 0.000 0.548 28 F N 3.871 123.732 119.950 -0.147 0.000 2.413 28 F HA 0.372 4.898 4.527 -0.001 0.000 0.359 28 F C -0.411 175.277 175.800 -0.186 0.000 1.122 28 F CA -0.741 57.146 58.000 -0.189 0.000 1.160 28 F CB 0.220 39.173 39.000 -0.078 0.000 1.146 28 F HN 0.458 nan 8.300 nan 0.000 0.514 29 V N 3.723 123.243 119.914 -0.656 0.000 2.398 29 V HA 0.634 4.753 4.120 -0.001 0.000 0.286 29 V C -0.817 174.843 176.094 -0.723 0.000 1.026 29 V CA -0.695 61.256 62.300 -0.581 0.000 0.868 29 V CB 1.127 32.723 31.823 -0.377 0.000 0.982 29 V HN 0.744 nan 8.190 nan 0.000 0.443 30 D N 1.815 121.858 120.400 -0.595 0.000 2.392 30 D HA 0.478 5.118 4.640 -0.001 0.000 0.246 30 D C 0.088 176.306 176.300 -0.136 0.000 1.013 30 D CA -0.520 53.233 54.000 -0.411 0.000 0.993 30 D CB 1.116 41.681 40.800 -0.393 0.000 1.219 30 D HN 0.772 nan 8.370 nan 0.000 0.538 31 E N -2.102 118.065 120.200 -0.055 0.000 2.883 31 E HA -0.309 4.040 4.350 -0.001 0.000 0.271 31 E C -0.891 175.725 176.600 0.026 0.000 1.049 31 E CA 0.255 56.649 56.400 -0.009 0.000 0.817 31 E CB -1.604 28.083 29.700 -0.022 0.000 1.407 31 E HN 0.493 nan 8.360 nan 0.000 0.434 32 Y N 2.099 122.354 120.300 -0.075 0.000 2.526 32 Y HA 0.031 4.581 4.550 0.000 0.000 0.330 32 Y C 0.754 176.643 175.900 -0.017 0.000 1.156 32 Y CA -0.355 57.716 58.100 -0.048 0.000 1.419 32 Y CB 0.562 38.984 38.460 -0.062 0.000 1.250 32 Y HN -0.059 nan 8.280 nan 0.000 0.540 33 D N 8.338 128.404 120.400 -0.556 0.000 2.660 33 D HA -0.082 4.557 4.640 -0.001 0.000 0.253 33 D C -1.828 174.343 176.300 -0.215 0.000 1.256 33 D CA -0.589 53.190 54.000 -0.369 0.000 0.914 33 D CB 1.026 41.572 40.800 -0.424 0.000 1.137 33 D HN 0.456 nan 8.370 nan 0.000 0.542 34 P HA -0.072 nan 4.420 nan 0.000 0.228 34 P C 0.946 178.261 177.300 0.025 0.000 1.151 34 P CA 1.017 64.130 63.100 0.021 0.000 0.770 34 P CB 0.185 31.903 31.700 0.029 0.000 0.786 35 T N -5.012 109.535 114.554 -0.011 0.000 3.069 35 T HA 0.163 4.512 4.350 -0.001 0.000 0.252 35 T C 0.676 175.384 174.700 0.014 0.000 1.053 35 T CA -0.108 61.998 62.100 0.010 0.000 0.964 35 T CB -0.238 68.629 68.868 -0.001 0.000 1.005 35 T HN -0.186 nan 8.240 nan 0.000 0.532 36 I N 2.553 123.123 120.570 -0.000 0.000 2.365 36 I HA 0.460 4.629 4.170 -0.001 0.000 0.291 36 I C 0.080 176.269 176.117 0.121 0.000 1.004 36 I CA -0.897 60.424 61.300 0.035 0.000 1.311 36 I CB 1.040 39.026 38.000 -0.025 0.000 1.401 36 I HN 0.406 nan 8.210 nan 0.000 0.491 37 E N 5.155 125.417 120.200 0.102 0.000 2.216 37 E HA 0.482 4.831 4.350 -0.001 0.000 0.260 37 E C -1.679 174.970 176.600 0.081 0.000 0.880 37 E CA -0.399 56.064 56.400 0.105 0.000 0.765 37 E CB 1.596 31.345 29.700 0.082 0.000 1.174 37 E HN 0.611 nan 8.360 nan 0.000 0.417 38 D N 1.604 122.064 120.400 0.100 0.000 2.615 38 D HA 0.381 5.021 4.640 -0.001 0.000 0.267 38 D C -1.442 174.866 176.300 0.014 0.000 1.236 38 D CA -0.398 53.607 54.000 0.008 0.000 0.839 38 D CB 2.237 42.987 40.800 -0.084 0.000 1.380 38 D HN 0.262 nan 8.370 nan 0.000 0.433 39 S N 0.369 116.016 115.700 -0.089 0.000 2.565 39 S HA 0.618 5.088 4.470 -0.001 0.000 0.290 39 S C -1.122 173.375 174.600 -0.172 0.000 1.150 39 S CA -0.431 57.753 58.200 -0.027 0.000 1.058 39 S CB 0.602 63.786 63.200 -0.026 0.000 1.032 39 S HN 0.294 nan 8.310 nan 0.000 0.510 40 Y N 0.994 121.273 120.300 -0.034 0.000 2.409 40 Y HA 0.537 5.086 4.550 -0.002 0.000 0.343 40 Y C 0.553 176.424 175.900 -0.048 0.000 0.973 40 Y CA -0.851 57.222 58.100 -0.045 0.000 1.064 40 Y CB 1.391 39.808 38.460 -0.072 0.000 1.207 40 Y HN 0.431 nan 8.280 nan 0.000 0.452 41 R N 2.081 122.632 120.500 0.086 0.000 2.778 41 R HA 0.680 5.019 4.340 -0.001 0.000 0.277 41 R C -1.169 175.151 176.300 0.034 0.000 0.977 41 R CA -1.273 54.852 56.100 0.042 0.000 0.950 41 R CB 2.477 32.785 30.300 0.014 0.000 1.165 41 R HN 0.569 nan 8.270 nan 0.000 0.474 42 K N 1.678 122.089 120.400 0.018 0.000 2.550 42 K HA 0.088 4.407 4.320 -0.001 0.000 0.252 42 K C -1.613 174.998 176.600 0.018 0.000 0.943 42 K CA -0.525 55.769 56.287 0.011 0.000 0.806 42 K CB 2.352 34.845 32.500 -0.012 0.000 1.289 42 K HN 0.586 nan 8.250 nan 0.000 0.435 43 Q N 3.810 123.620 119.800 0.017 0.000 2.274 43 Q HA 0.456 4.796 4.340 -0.001 0.000 0.256 43 Q C -0.818 175.193 176.000 0.019 0.000 0.927 43 Q CA -0.602 55.210 55.803 0.016 0.000 0.939 43 Q CB 1.143 29.887 28.738 0.009 0.000 1.201 43 Q HN 0.480 nan 8.270 nan 0.000 0.426 44 V N 0.599 120.521 119.914 0.013 0.000 3.182 44 V HA 0.719 4.839 4.120 -0.001 0.000 0.308 44 V C -1.048 175.022 176.094 -0.039 0.000 1.240 44 V CA -0.972 61.330 62.300 0.004 0.000 1.063 44 V CB 2.048 33.885 31.823 0.023 0.000 1.076 44 V HN 0.476 nan 8.190 nan 0.000 0.446 45 V N 2.199 122.080 119.914 -0.056 0.000 2.378 45 V HA 0.570 4.690 4.120 -0.001 0.000 0.288 45 V C -0.416 175.579 176.094 -0.166 0.000 1.016 45 V CA -0.146 62.111 62.300 -0.071 0.000 0.840 45 V CB 1.039 32.848 31.823 -0.023 0.000 0.994 45 V HN 0.719 nan 8.190 nan 0.000 0.431 46 I N 3.952 124.397 120.570 -0.208 0.000 2.410 46 I HA 0.444 4.613 4.170 -0.001 0.000 0.286 46 I C -0.374 175.660 176.117 -0.138 0.000 1.009 46 I CA -0.538 60.583 61.300 -0.297 0.000 1.111 46 I CB 1.718 39.430 38.000 -0.480 0.000 1.262 46 I HN 0.569 nan 8.210 nan 0.000 0.443 47 D N 5.503 125.852 120.400 -0.085 0.000 2.697 47 D HA -0.189 4.450 4.640 -0.001 0.000 0.238 47 D C 1.161 177.446 176.300 -0.025 0.000 1.152 47 D CA 1.652 55.629 54.000 -0.038 0.000 0.666 47 D CB -0.974 39.805 40.800 -0.035 0.000 1.037 47 D HN 1.136 nan 8.370 nan 0.000 0.423 48 G N -0.151 108.636 108.800 -0.022 0.000 2.189 48 G HA2 -0.375 3.584 3.960 -0.001 0.000 0.267 48 G HA3 -0.375 3.584 3.960 -0.001 0.000 0.267 48 G C 0.127 175.021 174.900 -0.009 0.000 0.975 48 G CA 0.653 45.747 45.100 -0.011 0.000 0.644 48 G HN 0.634 nan 8.290 nan 0.000 0.537 49 E N 1.040 121.231 120.200 -0.015 0.000 2.133 49 E HA 0.486 4.836 4.350 -0.001 0.000 0.274 49 E C -0.409 176.190 176.600 -0.002 0.000 0.930 49 E CA -0.379 56.022 56.400 0.002 0.000 0.770 49 E CB 0.678 30.395 29.700 0.029 0.000 1.104 49 E HN 0.084 nan 8.360 nan 0.000 0.403 50 T N 4.196 118.751 114.554 0.003 0.000 2.779 50 T HA 0.266 4.615 4.350 -0.001 0.000 0.296 50 T C -0.046 174.664 174.700 0.018 0.000 0.938 50 T CA -0.341 61.760 62.100 0.001 0.000 1.119 50 T CB -0.336 68.531 68.868 -0.001 0.000 0.891 50 T HN 0.580 nan 8.240 nan 0.000 0.526 51 C N 3.051 122.369 119.300 0.031 0.000 3.285 51 C HA 0.876 5.335 4.460 -0.001 0.000 0.320 51 C C -1.004 174.017 174.990 0.051 0.000 1.411 51 C CA -1.367 57.688 59.018 0.062 0.000 1.429 51 C CB 0.477 28.353 27.740 0.226 0.000 1.812 51 C HN 0.713 nan 8.230 nan 0.000 0.454 52 L N 1.594 122.842 121.223 0.042 0.000 2.298 52 L HA 0.674 5.014 4.340 -0.001 0.000 0.284 52 L C -0.614 176.302 176.870 0.078 0.000 1.013 52 L CA -0.619 54.242 54.840 0.035 0.000 0.824 52 L CB 0.838 42.895 42.059 -0.003 0.000 1.221 52 L HN 0.754 nan 8.230 nan 0.000 0.418 53 L N 4.399 125.672 121.223 0.083 0.000 2.305 53 L HA 0.401 4.741 4.340 -0.001 0.000 0.281 53 L C -0.340 176.566 176.870 0.060 0.000 1.085 53 L CA -0.326 54.575 54.840 0.101 0.000 0.813 53 L CB 1.065 43.167 42.059 0.072 0.000 1.157 53 L HN 0.560 nan 8.230 nan 0.000 0.436 54 D N 4.929 125.367 120.400 0.064 0.000 2.464 54 D HA 0.373 5.012 4.640 -0.001 0.000 0.243 54 D C -0.645 175.681 176.300 0.044 0.000 1.104 54 D CA -0.325 53.699 54.000 0.039 0.000 0.883 54 D CB 0.886 41.698 40.800 0.020 0.000 1.050 54 D HN 0.283 nan 8.370 nan 0.000 0.524 55 I N 3.857 124.462 120.570 0.059 0.000 2.312 55 I HA 0.196 4.365 4.170 -0.001 0.000 0.290 55 I C 0.022 176.187 176.117 0.080 0.000 1.008 55 I CA -1.026 60.320 61.300 0.076 0.000 1.226 55 I CB 1.645 39.695 38.000 0.082 0.000 1.371 55 I HN 0.191 nan 8.210 nan 0.000 0.468 56 L N 6.711 127.942 121.223 0.013 0.000 2.278 56 L HA 0.314 4.653 4.340 -0.001 0.000 0.287 56 L C -0.231 176.626 176.870 -0.022 0.000 1.072 56 L CA 0.137 54.960 54.840 -0.028 0.000 0.819 56 L CB 0.627 42.599 42.059 -0.145 0.000 1.176 56 L HN 0.458 nan 8.230 nan 0.000 0.435 57 D N 3.428 123.862 120.400 0.056 0.000 2.441 57 D HA 0.172 4.812 4.640 -0.001 0.000 0.221 57 D C -0.107 176.201 176.300 0.014 0.000 1.156 57 D CA -0.146 53.888 54.000 0.056 0.000 0.896 57 D CB 0.518 41.396 40.800 0.131 0.000 1.028 57 D HN 0.669 nan 8.370 nan 0.000 0.509 58 T N 0.279 114.796 114.554 -0.062 0.000 2.918 58 T HA 0.500 4.850 4.350 -0.001 0.000 0.302 58 T C 0.883 175.606 174.700 0.039 0.000 1.045 58 T CA -0.340 61.719 62.100 -0.069 0.000 1.114 58 T CB 1.868 70.658 68.868 -0.130 0.000 0.965 58 T HN 0.256 nan 8.240 nan 0.000 0.540 59 A N 1.785 124.654 122.820 0.082 0.000 2.312 59 A HA 0.753 5.072 4.320 -0.001 0.000 0.215 59 A C 1.353 179.009 177.584 0.120 0.000 1.256 59 A CA 0.435 52.533 52.037 0.101 0.000 0.966 59 A CB -0.571 18.489 19.000 0.099 0.000 1.053 59 A HN 2.133 nan 8.150 nan 0.000 0.510 69 D N 0.904 121.123 120.400 -0.302 0.000 2.310 69 D HA -0.171 4.469 4.640 -0.001 0.000 0.212 69 D C 1.118 177.339 176.300 -0.133 0.000 0.965 69 D CA 0.945 54.838 54.000 -0.179 0.000 0.879 69 D CB 0.512 41.252 40.800 -0.099 0.000 0.921 69 D HN 0.315 nan 8.370 nan 0.000 0.510 70 Q N 0.133 119.831 119.800 -0.169 0.000 2.002 70 Q HA -0.201 4.139 4.340 -0.001 0.000 0.204 70 Q C 2.293 178.321 176.000 0.046 0.000 0.988 70 Q CA 1.702 57.473 55.803 -0.054 0.000 0.843 70 Q CB -0.857 27.857 28.738 -0.040 0.000 0.908 70 Q HN 0.728 nan 8.270 nan 0.000 0.420 71 Y N -1.533 118.819 120.300 0.087 0.000 2.457 71 Y HA 0.139 4.689 4.550 -0.001 0.000 0.292 71 Y C 2.062 178.063 175.900 0.168 0.000 1.125 71 Y CA 0.327 58.488 58.100 0.102 0.000 1.254 71 Y CB -0.835 37.681 38.460 0.094 0.000 1.012 71 Y HN -0.068 nan 8.280 nan 0.000 0.555 72 M N 0.321 120.173 119.600 0.420 0.000 2.175 72 M HA -0.097 4.383 4.480 -0.001 0.000 0.264 72 M C 2.439 178.983 176.300 0.406 0.000 1.063 72 M CA 1.640 57.262 55.300 0.537 0.000 1.119 72 M CB -0.274 32.446 32.600 0.200 0.000 1.377 72 M HN 0.254 nan 8.290 nan 0.000 0.415 73 R N -0.146 120.478 120.500 0.207 0.000 2.081 73 R HA -0.109 4.230 4.340 -0.001 0.000 0.235 73 R C 1.839 178.232 176.300 0.156 0.000 1.131 73 R CA 1.764 57.953 56.100 0.148 0.000 0.960 73 R CB -0.127 30.221 30.300 0.080 0.000 0.856 73 R HN 0.236 nan 8.270 nan 0.000 0.436 74 T N -0.297 114.350 114.554 0.155 0.000 2.985 74 T HA 0.071 4.421 4.350 -0.001 0.000 0.266 74 T C 0.739 175.489 174.700 0.082 0.000 1.076 74 T CA 0.806 62.972 62.100 0.110 0.000 1.135 74 T CB 0.032 68.960 68.868 0.100 0.000 0.890 74 T HN 0.428 nan 8.240 nan 0.000 0.480 75 G N 0.746 109.603 108.800 0.095 0.000 2.441 75 G HA2 0.194 4.154 3.960 -0.001 0.000 0.243 75 G HA3 0.194 4.154 3.960 -0.001 0.000 0.243 75 G C 0.300 175.137 174.900 -0.104 0.000 1.281 75 G CA -0.358 44.660 45.100 -0.137 0.000 0.854 75 G HN 0.371 nan 8.290 nan 0.000 0.560 76 E N 0.911 121.024 120.200 -0.145 0.000 2.251 76 E HA 0.173 4.522 4.350 -0.001 0.000 0.194 76 E C 1.251 177.809 176.600 -0.069 0.000 0.964 76 E CA 0.433 56.821 56.400 -0.021 0.000 0.868 76 E CB 0.653 30.388 29.700 0.059 0.000 0.828 76 E HN 0.550 nan 8.360 nan 0.000 0.481 77 G N 0.248 108.885 108.800 -0.271 0.000 2.659 77 G HA2 0.545 4.505 3.960 -0.001 0.000 0.296 77 G HA3 0.545 4.505 3.960 -0.001 0.000 0.296 77 G C -1.517 173.094 174.900 -0.483 0.000 1.369 77 G CA -0.642 44.346 45.100 -0.187 0.000 0.937 77 G HN -0.061 nan 8.290 nan 0.000 0.485 78 F N 0.228 120.168 119.950 -0.016 0.000 2.547 78 F HA 0.496 5.024 4.527 0.001 0.000 0.316 78 F C 0.071 175.837 175.800 -0.056 0.000 1.121 78 F CA -0.854 57.131 58.000 -0.024 0.000 0.911 78 F CB 2.432 41.424 39.000 -0.012 0.000 1.179 78 F HN 0.097 nan 8.300 nan 0.000 0.443 79 L N 3.408 124.659 121.223 0.046 0.000 2.255 79 L HA 0.357 4.697 4.340 -0.001 0.000 0.289 79 L C -0.927 175.939 176.870 -0.006 0.000 1.046 79 L CA -0.425 54.380 54.840 -0.060 0.000 0.816 79 L CB 0.795 42.704 42.059 -0.250 0.000 1.197 79 L HN 0.697 nan 8.230 nan 0.000 0.427 80 C N 4.531 123.856 119.300 0.042 0.000 2.200 80 C HA 0.401 4.860 4.460 -0.001 0.000 0.328 80 C C 0.559 175.611 174.990 0.104 0.000 1.148 80 C CA -0.834 58.215 59.018 0.051 0.000 1.624 80 C CB 0.051 27.859 27.740 0.113 0.000 2.167 80 C HN 0.423 nan 8.230 nan 0.000 0.484 81 V N 4.930 124.861 119.914 0.028 0.000 2.472 81 V HA 0.694 4.813 4.120 -0.001 0.000 0.290 81 V C -0.127 176.078 176.094 0.184 0.000 1.037 81 V CA -0.343 61.985 62.300 0.046 0.000 0.908 81 V CB 1.044 32.833 31.823 -0.057 0.000 0.985 81 V HN 0.765 nan 8.190 nan 0.000 0.454 82 F N 1.759 121.781 119.950 0.119 0.000 2.650 82 F HA 0.978 5.505 4.527 -0.001 0.000 0.320 82 F C -0.232 175.648 175.800 0.134 0.000 1.091 82 F CA -1.411 56.688 58.000 0.165 0.000 0.962 82 F CB 1.584 40.755 39.000 0.285 0.000 1.363 82 F HN 0.584 nan 8.300 nan 0.000 0.482 83 A N 1.890 124.843 122.820 0.221 0.000 2.304 83 A HA 0.574 4.894 4.320 -0.001 0.000 0.323 83 A C 0.751 178.453 177.584 0.197 0.000 1.195 83 A CA -0.647 51.419 52.037 0.048 0.000 0.826 83 A CB 0.343 19.396 19.000 0.089 0.000 1.184 83 A HN 1.148 nan 8.150 nan 0.000 0.496 84 I N 0.528 121.119 120.570 0.036 0.000 3.010 84 I HA -0.099 4.071 4.170 -0.001 0.000 0.271 84 I C 1.050 177.240 176.117 0.122 0.000 1.293 84 I CA 1.552 62.947 61.300 0.158 0.000 1.452 84 I CB -0.266 37.765 38.000 0.052 0.000 1.082 84 I HN 0.617 nan 8.210 nan 0.000 0.484 85 N N 0.741 119.501 118.700 0.100 0.000 2.204 85 N HA 0.013 4.753 4.740 -0.001 0.000 0.219 85 N C -0.318 175.248 175.510 0.095 0.000 1.151 85 N CA -0.106 52.988 53.050 0.074 0.000 0.867 85 N CB -0.149 38.366 38.487 0.046 0.000 1.043 85 N HN 0.376 nan 8.380 nan 0.000 0.516 86 N N 0.565 119.353 118.700 0.147 0.000 2.617 86 N HA 0.161 4.901 4.740 -0.001 0.000 0.263 86 N C -0.161 175.464 175.510 0.191 0.000 1.074 86 N CA -0.063 53.078 53.050 0.152 0.000 0.841 86 N CB 1.324 39.906 38.487 0.160 0.000 1.221 86 N HN -0.125 nan 8.380 nan 0.000 0.529 87 T N 1.616 116.252 114.554 0.137 0.000 2.759 87 T HA -0.177 4.173 4.350 -0.001 0.000 0.269 87 T C 1.673 176.475 174.700 0.170 0.000 1.042 87 T CA 1.383 63.568 62.100 0.141 0.000 1.140 87 T CB 0.137 69.056 68.868 0.086 0.000 0.864 87 T HN 0.409 nan 8.240 nan 0.000 0.455 88 K N 1.969 122.449 120.400 0.133 0.000 2.063 88 K HA -0.100 4.220 4.320 -0.001 0.000 0.208 88 K C 2.440 179.128 176.600 0.146 0.000 1.048 88 K CA 1.977 58.332 56.287 0.113 0.000 0.928 88 K CB -0.676 31.878 32.500 0.092 0.000 0.713 88 K HN 0.429 nan 8.250 nan 0.000 0.442 89 S N -0.594 115.230 115.700 0.207 0.000 2.402 89 S HA -0.128 4.342 4.470 -0.001 0.000 0.229 89 S C 2.015 176.789 174.600 0.291 0.000 1.021 89 S CA 0.820 59.182 58.200 0.270 0.000 0.974 89 S CB -0.738 62.651 63.200 0.315 0.000 0.800 89 S HN 0.359 nan 8.310 nan 0.000 0.484 90 F N 3.030 123.008 119.950 0.047 0.000 2.113 90 F HA 0.068 4.594 4.527 -0.001 0.000 0.297 90 F C 2.376 178.092 175.800 -0.140 0.000 1.103 90 F CA 1.614 59.446 58.000 -0.280 0.000 1.248 90 F CB -0.411 38.284 39.000 -0.509 0.000 0.999 90 F HN 0.085 nan 8.300 nan 0.000 0.475 91 E N 0.228 120.354 120.200 -0.123 0.000 2.268 91 E HA -0.173 4.177 4.350 -0.001 0.000 0.195 91 E C 1.691 178.226 176.600 -0.108 0.000 0.995 91 E CA 1.082 57.368 56.400 -0.190 0.000 0.836 91 E CB -0.553 29.116 29.700 -0.051 0.000 0.763 91 E HN 0.504 nan 8.360 nan 0.000 0.491 92 D N 0.519 120.910 120.400 -0.014 0.000 2.310 92 D HA -0.081 4.559 4.640 -0.001 0.000 0.212 92 D C 1.821 178.158 176.300 0.060 0.000 0.965 92 D CA 0.157 54.164 54.000 0.012 0.000 0.879 92 D CB 0.019 40.886 40.800 0.112 0.000 0.921 92 D HN 0.140 nan 8.370 nan 0.000 0.510 93 I N 0.706 121.322 120.570 0.077 0.000 2.194 93 I HA -0.294 3.876 4.170 -0.001 0.000 0.246 93 I C 2.310 178.474 176.117 0.078 0.000 1.093 93 I CA 1.276 62.665 61.300 0.147 0.000 1.355 93 I CB -1.179 36.816 38.000 -0.008 0.000 1.046 93 I HN 0.164 nan 8.210 nan 0.000 0.413 94 H N 1.416 120.450 119.070 -0.059 0.000 2.289 94 H HA -0.257 4.299 4.556 -0.000 0.000 0.294 94 H C 2.205 177.467 175.328 -0.110 0.000 1.095 94 H CA 2.366 58.379 56.048 -0.058 0.000 1.256 94 H CB 0.003 29.727 29.762 -0.063 0.000 1.359 94 H HN 0.227 nan 8.280 nan 0.000 0.487 95 Q N -0.600 119.106 119.800 -0.155 0.000 2.096 95 Q HA -0.135 4.205 4.340 -0.001 0.000 0.204 95 Q C 2.132 177.946 176.000 -0.309 0.000 0.982 95 Q CA 1.800 57.442 55.803 -0.269 0.000 0.850 95 Q CB -0.548 28.014 28.738 -0.294 0.000 0.901 95 Q HN 0.608 nan 8.270 nan 0.000 0.422 96 Y N 0.061 120.288 120.300 -0.123 0.000 2.145 96 Y HA -0.150 4.400 4.550 -0.000 0.000 0.286 96 Y C 2.430 178.199 175.900 -0.217 0.000 1.145 96 Y CA 1.463 59.492 58.100 -0.117 0.000 1.148 96 Y CB -0.327 38.105 38.460 -0.045 0.000 0.981 96 Y HN 0.070 nan 8.280 nan 0.000 0.507 97 R N 0.414 120.835 120.500 -0.132 0.000 2.096 97 R HA -0.158 4.181 4.340 -0.001 0.000 0.235 97 R C 1.936 178.033 176.300 -0.338 0.000 1.127 97 R CA 1.546 57.465 56.100 -0.302 0.000 0.968 97 R CB -0.032 29.968 30.300 -0.500 0.000 0.861 97 R HN 0.188 nan 8.270 nan 0.000 0.440 98 E N 0.487 120.457 120.200 -0.382 0.000 2.077 98 E HA -0.189 4.161 4.350 -0.001 0.000 0.193 98 E C 2.058 178.521 176.600 -0.227 0.000 0.989 98 E CA 0.977 57.177 56.400 -0.333 0.000 0.800 98 E CB -0.081 29.388 29.700 -0.384 0.000 0.746 98 E HN 0.417 nan 8.360 nan 0.000 0.452 99 Q N 0.242 119.922 119.800 -0.200 0.000 2.084 99 Q HA -0.061 4.279 4.340 -0.001 0.000 0.202 99 Q C 2.504 178.397 176.000 -0.178 0.000 0.978 99 Q CA 0.790 56.502 55.803 -0.151 0.000 0.844 99 Q CB -0.306 28.372 28.738 -0.101 0.000 0.898 99 Q HN 0.379 nan 8.270 nan 0.000 0.426 100 I N 0.810 121.227 120.570 -0.256 0.000 2.142 100 I HA -0.302 3.868 4.170 -0.001 0.000 0.240 100 I C 2.326 178.279 176.117 -0.275 0.000 1.078 100 I CA 1.279 62.340 61.300 -0.398 0.000 1.343 100 I CB -0.277 37.312 38.000 -0.684 0.000 1.046 100 I HN 0.168 nan 8.210 nan 0.000 0.405 101 K N 0.296 120.555 120.400 -0.235 0.000 2.103 101 K HA -0.228 4.092 4.320 -0.001 0.000 0.207 101 K C 2.256 178.788 176.600 -0.114 0.000 1.048 101 K CA 1.289 57.479 56.287 -0.161 0.000 0.930 101 K CB -0.259 32.145 32.500 -0.160 0.000 0.716 101 K HN 0.247 nan 8.250 nan 0.000 0.444 102 R N 1.185 121.613 120.500 -0.120 0.000 2.082 102 R HA -0.156 4.184 4.340 -0.001 0.000 0.234 102 R C 2.380 178.641 176.300 -0.066 0.000 1.136 102 R CA 2.040 58.088 56.100 -0.086 0.000 0.935 102 R CB -0.400 29.846 30.300 -0.091 0.000 0.842 102 R HN 0.213 nan 8.270 nan 0.000 0.430 103 V N -0.613 119.257 119.914 -0.073 0.000 2.626 103 V HA -0.069 4.050 4.120 -0.001 0.000 0.252 103 V C 1.689 177.771 176.094 -0.020 0.000 1.067 103 V CA 1.497 63.770 62.300 -0.045 0.000 1.081 103 V CB -0.326 31.470 31.823 -0.046 0.000 0.686 103 V HN 0.181 nan 8.190 nan 0.000 0.468 104 K N -0.208 120.174 120.400 -0.031 0.000 2.365 104 K HA 0.008 4.328 4.320 -0.001 0.000 0.197 104 K C 0.775 177.380 176.600 0.008 0.000 1.042 104 K CA 0.964 57.253 56.287 0.003 0.000 0.987 104 K CB -0.531 31.964 32.500 -0.008 0.000 0.779 104 K HN 0.660 nan 8.250 nan 0.000 0.484 105 D N -0.315 120.079 120.400 -0.012 0.000 2.983 105 D HA -0.150 4.490 4.640 -0.001 0.000 0.225 105 D C -0.481 175.823 176.300 0.006 0.000 1.174 105 D CA 1.084 55.082 54.000 -0.004 0.000 0.831 105 D CB -0.921 39.883 40.800 0.006 0.000 1.104 105 D HN 0.094 nan 8.370 nan 0.000 0.421 106 S N -1.334 114.367 115.700 0.002 0.000 2.542 106 S HA 0.466 4.936 4.470 -0.001 0.000 0.293 106 S C 0.386 174.983 174.600 -0.005 0.000 1.089 106 S CA -0.614 57.598 58.200 0.019 0.000 0.961 106 S CB 2.164 65.398 63.200 0.057 0.000 1.062 106 S HN 0.033 nan 8.310 nan 0.000 0.483 107 D N 1.067 121.473 120.400 0.010 0.000 2.240 107 D HA 0.051 4.691 4.640 -0.001 0.000 0.206 107 D C -0.118 176.182 176.300 -0.000 0.000 0.963 107 D CA 0.765 54.763 54.000 -0.004 0.000 0.863 107 D CB 0.185 40.992 40.800 0.012 0.000 0.973 107 D HN 0.676 nan 8.370 nan 0.000 0.501 108 D N 0.854 121.275 120.400 0.035 0.000 2.446 108 D HA 0.147 4.787 4.640 -0.001 0.000 0.251 108 D C -0.300 176.001 176.300 0.002 0.000 1.137 108 D CA -0.710 53.315 54.000 0.042 0.000 0.890 108 D CB 1.186 42.044 40.800 0.097 0.000 1.071 108 D HN 0.015 nan 8.370 nan 0.000 0.528 109 V N -0.605 119.269 119.914 -0.066 0.000 2.581 109 V HA 0.609 4.728 4.120 -0.001 0.000 0.303 109 V C -2.736 173.298 176.094 -0.100 0.000 1.041 109 V CA -2.426 59.791 62.300 -0.139 0.000 0.907 109 V CB 1.374 33.164 31.823 -0.055 0.000 0.994 109 V HN 0.122 nan 8.190 nan 0.000 0.442 110 P HA 0.258 nan 4.420 nan 0.000 0.260 110 P C -0.582 176.770 177.300 0.087 0.000 1.185 110 P CA 0.583 63.661 63.100 -0.038 0.000 0.763 110 P CB 0.172 31.837 31.700 -0.059 0.000 0.776 111 M N 3.039 122.684 119.600 0.074 0.000 2.465 111 M HA 0.472 4.952 4.480 -0.001 0.000 0.284 111 M C -2.006 174.347 176.300 0.088 0.000 1.212 111 M CA -0.807 54.557 55.300 0.107 0.000 0.910 111 M CB 2.107 34.752 32.600 0.075 0.000 1.725 111 M HN -0.086 nan 8.290 nan 0.000 0.477 112 V N 3.859 123.823 119.914 0.083 0.000 2.623 112 V HA 0.463 4.583 4.120 -0.001 0.000 0.304 112 V C -1.140 175.028 176.094 0.123 0.000 1.054 112 V CA -0.802 61.546 62.300 0.079 0.000 0.882 112 V CB 1.902 33.725 31.823 0.000 0.000 1.002 112 V HN 0.772 nan 8.190 nan 0.000 0.424 113 L N 6.635 127.994 121.223 0.227 0.000 2.281 113 L HA 0.584 4.924 4.340 -0.001 0.000 0.285 113 L C -0.400 176.673 176.870 0.338 0.000 1.074 113 L CA 0.450 55.506 54.840 0.360 0.000 0.817 113 L CB 1.257 43.618 42.059 0.504 0.000 1.168 113 L HN 0.458 nan 8.230 nan 0.000 0.434 114 V N 4.975 125.017 119.914 0.214 0.000 2.409 114 V HA 0.576 4.695 4.120 -0.001 0.000 0.291 114 V C 0.620 176.568 176.094 -0.244 0.000 1.020 114 V CA -0.424 61.853 62.300 -0.038 0.000 0.848 114 V CB 1.360 33.090 31.823 -0.155 0.000 0.990 114 V HN 0.899 nan 8.190 nan 0.000 0.430 115 G N 3.289 111.849 108.800 -0.399 0.000 2.607 115 G HA2 0.350 4.309 3.960 -0.001 0.000 0.332 115 G HA3 0.350 4.309 3.960 -0.001 0.000 0.332 115 G C -0.292 174.285 174.900 -0.539 0.000 1.046 115 G CA -0.341 44.199 45.100 -0.933 0.000 1.099 115 G HN 0.624 nan 8.290 nan 0.000 0.451 116 N N 1.271 119.679 118.700 -0.487 0.000 2.434 116 N HA 0.287 5.027 4.740 -0.001 0.000 0.266 116 N C 0.713 176.108 175.510 -0.192 0.000 1.223 116 N CA -0.393 52.497 53.050 -0.267 0.000 0.972 116 N CB 0.465 38.839 38.487 -0.187 0.000 1.207 116 N HN 0.485 nan 8.380 nan 0.000 0.525 117 K N -0.372 119.941 120.400 -0.144 0.000 3.251 117 K HA -0.176 4.144 4.320 -0.001 0.000 0.282 117 K C 0.740 177.278 176.600 -0.102 0.000 1.201 117 K CA 0.747 56.967 56.287 -0.110 0.000 0.827 117 K CB -2.616 29.847 32.500 -0.061 0.000 1.286 117 K HN 0.710 nan 8.250 nan 0.000 0.503 118 C N -0.593 118.635 119.300 -0.121 0.000 2.485 118 C HA -0.038 4.421 4.460 -0.001 0.000 0.283 118 C C 1.933 176.872 174.990 -0.085 0.000 1.478 118 C CA 0.642 59.602 59.018 -0.096 0.000 1.741 118 C CB -0.609 27.066 27.740 -0.109 0.000 1.675 118 C HN 0.561 nan 8.230 nan 0.000 0.573 119 D N 0.970 121.309 120.400 -0.101 0.000 2.323 119 D HA 0.000 4.640 4.640 -0.001 0.000 0.209 119 D C 0.745 177.003 176.300 -0.069 0.000 0.973 119 D CA 0.265 54.208 54.000 -0.095 0.000 0.874 119 D CB -0.193 40.528 40.800 -0.133 0.000 0.930 119 D HN 0.531 nan 8.370 nan 0.000 0.521 120 L N 0.763 121.951 121.223 -0.059 0.000 2.397 120 L HA 0.280 4.620 4.340 -0.001 0.000 0.271 120 L C 1.596 178.452 176.870 -0.025 0.000 1.148 120 L CA -0.454 54.365 54.840 -0.035 0.000 0.825 120 L CB 1.505 43.550 42.059 -0.023 0.000 1.117 120 L HN -0.064 nan 8.230 nan 0.000 0.456 121 A N 2.929 125.739 122.820 -0.017 0.000 1.935 121 A HA 0.138 4.458 4.320 -0.001 0.000 0.214 121 A C 1.450 179.030 177.584 -0.006 0.000 1.178 121 A CA 0.875 52.904 52.037 -0.012 0.000 0.640 121 A CB -0.201 18.793 19.000 -0.011 0.000 0.825 121 A HN 0.743 nan 8.150 nan 0.000 0.447 122 A N 0.868 123.687 122.820 -0.001 0.000 3.026 122 A HA 0.364 4.683 4.320 -0.001 0.000 0.272 122 A C 0.621 178.210 177.584 0.008 0.000 1.782 122 A CA -0.359 51.681 52.037 0.004 0.000 1.451 122 A CB -0.798 18.207 19.000 0.009 0.000 1.081 122 A HN 0.472 nan 8.150 nan 0.000 0.611 123 R N 1.171 121.673 120.500 0.005 0.000 2.340 123 R HA 0.267 4.607 4.340 -0.001 0.000 0.300 123 R C 0.807 177.111 176.300 0.006 0.000 1.069 123 R CA 0.754 56.859 56.100 0.009 0.000 0.984 123 R CB 0.575 30.877 30.300 0.003 0.000 1.003 123 R HN 0.525 nan 8.270 nan 0.000 0.459 124 T N -0.485 114.078 114.554 0.014 0.000 2.985 124 T HA 0.169 4.519 4.350 -0.001 0.000 0.254 124 T C 0.198 174.876 174.700 -0.037 0.000 1.021 124 T CA -0.198 61.903 62.100 0.001 0.000 0.957 124 T CB 0.535 69.416 68.868 0.022 0.000 1.047 124 T HN 0.218 nan 8.240 nan 0.000 0.511 125 V N 3.190 123.076 119.914 -0.047 0.000 2.350 125 V HA 0.414 4.534 4.120 -0.001 0.000 0.285 125 V C -0.491 175.522 176.094 -0.135 0.000 1.014 125 V CA -1.082 61.108 62.300 -0.183 0.000 0.831 125 V CB 1.506 33.178 31.823 -0.252 0.000 1.000 125 V HN 0.320 nan 8.190 nan 0.000 0.433 126 E N 2.465 122.565 120.200 -0.167 0.000 2.383 126 E HA 0.214 4.563 4.350 -0.001 0.000 0.264 126 E C 1.128 177.667 176.600 -0.103 0.000 1.050 126 E CA -0.089 56.251 56.400 -0.099 0.000 0.896 126 E CB 1.260 30.907 29.700 -0.088 0.000 0.982 126 E HN 0.589 nan 8.360 nan 0.000 0.424 127 S N 2.623 118.323 115.700 -0.001 0.000 2.383 127 S HA -0.196 4.274 4.470 -0.001 0.000 0.229 127 S C 1.676 176.261 174.600 -0.026 0.000 1.030 127 S CA 1.318 59.570 58.200 0.087 0.000 1.002 127 S CB -0.025 63.270 63.200 0.158 0.000 0.829 127 S HN 0.358 nan 8.310 nan 0.000 0.467 128 R N 1.777 122.252 120.500 -0.042 0.000 2.105 128 R HA -0.067 4.273 4.340 -0.001 0.000 0.239 128 R C 2.445 178.675 176.300 -0.117 0.000 1.135 128 R CA 1.388 57.454 56.100 -0.058 0.000 0.967 128 R CB -0.702 29.574 30.300 -0.041 0.000 0.861 128 R HN 0.594 nan 8.270 nan 0.000 0.442 129 Q N -0.061 119.640 119.800 -0.165 0.000 2.050 129 Q HA -0.069 4.270 4.340 -0.001 0.000 0.202 129 Q C 2.225 178.102 176.000 -0.205 0.000 0.980 129 Q CA 1.612 57.304 55.803 -0.185 0.000 0.840 129 Q CB -0.359 28.211 28.738 -0.280 0.000 0.898 129 Q HN 0.405 nan 8.270 nan 0.000 0.424 130 A N 1.345 123.925 122.820 -0.400 0.000 1.877 130 A HA -0.250 4.069 4.320 -0.001 0.000 0.216 130 A C 2.099 179.367 177.584 -0.526 0.000 1.186 130 A CA 1.529 53.271 52.037 -0.490 0.000 0.620 130 A CB -0.563 17.870 19.000 -0.945 0.000 0.822 130 A HN 0.353 nan 8.150 nan 0.000 0.443 131 Q N -0.349 119.171 119.800 -0.467 0.000 2.077 131 Q HA -0.229 4.110 4.340 -0.001 0.000 0.206 131 Q C 1.611 177.545 176.000 -0.110 0.000 0.989 131 Q CA 1.722 57.423 55.803 -0.171 0.000 0.853 131 Q CB -0.298 28.433 28.738 -0.013 0.000 0.907 131 Q HN 0.614 nan 8.270 nan 0.000 0.418 132 D N 0.364 120.695 120.400 -0.115 0.000 2.144 132 D HA -0.142 4.498 4.640 -0.001 0.000 0.199 132 D C 1.890 178.099 176.300 -0.151 0.000 0.984 132 D CA 0.711 54.653 54.000 -0.097 0.000 0.834 132 D CB -0.145 40.607 40.800 -0.080 0.000 0.955 132 D HN 0.109 nan 8.370 nan 0.000 0.465 133 L N 1.080 122.183 121.223 -0.199 0.000 2.017 133 L HA -0.075 4.264 4.340 -0.001 0.000 0.208 133 L C 2.196 178.749 176.870 -0.529 0.000 1.073 133 L CA 1.784 56.388 54.840 -0.394 0.000 0.745 133 L CB -0.771 41.082 42.059 -0.343 0.000 0.894 133 L HN -0.039 nan 8.230 nan 0.000 0.432 134 A N -0.429 122.239 122.820 -0.253 0.000 1.883 134 A HA -0.280 4.040 4.320 -0.001 0.000 0.217 134 A C 2.551 180.130 177.584 -0.009 0.000 1.186 134 A CA 1.971 53.980 52.037 -0.047 0.000 0.624 134 A CB -0.720 18.342 19.000 0.103 0.000 0.822 134 A HN 0.502 nan 8.150 nan 0.000 0.444 135 R N -0.626 119.855 120.500 -0.032 0.000 2.105 135 R HA -0.125 4.214 4.340 -0.001 0.000 0.239 135 R C 2.481 178.778 176.300 -0.004 0.000 1.135 135 R CA 1.616 57.717 56.100 0.003 0.000 0.967 135 R CB -0.309 29.987 30.300 -0.006 0.000 0.861 135 R HN 0.517 nan 8.270 nan 0.000 0.442 136 S N -0.632 115.018 115.700 -0.082 0.000 2.399 136 S HA -0.124 4.345 4.470 -0.001 0.000 0.231 136 S C 1.374 176.029 174.600 0.091 0.000 1.022 136 S CA 0.893 59.062 58.200 -0.052 0.000 0.983 136 S CB -0.157 62.950 63.200 -0.155 0.000 0.803 136 S HN 0.429 nan 8.310 nan 0.000 0.480 137 Y N 0.824 121.136 120.300 0.021 0.000 2.519 137 Y HA 0.293 4.842 4.550 -0.001 0.000 0.287 137 Y C 2.020 177.937 175.900 0.028 0.000 1.128 137 Y CA -0.317 57.795 58.100 0.020 0.000 1.282 137 Y CB -0.859 37.614 38.460 0.021 0.000 1.027 137 Y HN 0.356 nan 8.280 nan 0.000 0.551 138 G N 1.195 110.105 108.800 0.183 0.000 2.182 138 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.248 138 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.248 138 G C 0.130 175.106 174.900 0.127 0.000 1.042 138 G CA 0.419 45.594 45.100 0.124 0.000 0.775 138 G HN 0.484 nan 8.290 nan 0.000 0.501 139 I N -3.497 117.168 120.570 0.158 0.000 3.002 139 I HA 0.868 5.037 4.170 -0.001 0.000 0.310 139 I C -2.625 173.582 176.117 0.149 0.000 1.087 139 I CA -3.356 58.032 61.300 0.147 0.000 1.017 139 I CB 1.900 40.002 38.000 0.170 0.000 1.226 139 I HN -0.121 nan 8.210 nan 0.000 0.443 140 P HA 0.222 nan 4.420 nan 0.000 0.276 140 P C -1.778 175.649 177.300 0.211 0.000 1.244 140 P CA 0.124 63.305 63.100 0.135 0.000 0.801 140 P CB 0.272 32.020 31.700 0.080 0.000 1.006 141 Y N 2.232 122.571 120.300 0.065 0.000 2.376 141 Y HA 0.660 5.210 4.550 -0.000 0.000 0.340 141 Y C -1.265 174.660 175.900 0.041 0.000 0.965 141 Y CA -1.043 57.106 58.100 0.082 0.000 1.078 141 Y CB 0.959 39.481 38.460 0.103 0.000 1.193 141 Y HN 0.210 nan 8.280 nan 0.000 0.452 142 I N 5.994 126.225 120.570 -0.566 0.000 2.534 142 I HA 0.281 4.450 4.170 -0.001 0.000 0.288 142 I C -0.938 174.761 176.117 -0.696 0.000 1.077 142 I CA -0.813 60.162 61.300 -0.541 0.000 1.051 142 I CB 2.181 40.026 38.000 -0.259 0.000 1.234 142 I HN 0.557 nan 8.210 nan 0.000 0.425 143 E N 4.411 124.240 120.200 -0.617 0.000 2.266 143 E HA 0.493 4.842 4.350 -0.001 0.000 0.277 143 E C -0.451 175.979 176.600 -0.284 0.000 1.018 143 E CA -0.357 55.779 56.400 -0.439 0.000 0.840 143 E CB 2.103 31.625 29.700 -0.297 0.000 1.082 143 E HN 0.668 nan 8.360 nan 0.000 0.395 144 T N -1.353 113.052 114.554 -0.248 0.000 2.838 144 T HA 0.552 4.902 4.350 -0.001 0.000 0.292 144 T C -0.510 174.085 174.700 -0.174 0.000 1.113 144 T CA -0.942 61.042 62.100 -0.193 0.000 1.008 144 T CB 1.849 70.607 68.868 -0.182 0.000 1.259 144 T HN 0.236 nan 8.240 nan 0.000 0.520 145 S N -0.703 114.901 115.700 -0.160 0.000 2.737 145 S HA 0.586 5.055 4.470 -0.001 0.000 0.269 145 S C 0.859 175.344 174.600 -0.192 0.000 1.150 145 S CA -0.127 57.964 58.200 -0.182 0.000 1.077 145 S CB 0.606 63.695 63.200 -0.185 0.000 1.075 145 S HN 1.177 nan 8.310 nan 0.000 0.476 146 A N 4.655 127.363 122.820 -0.188 0.000 2.066 146 A HA 0.052 4.372 4.320 -0.001 0.000 0.218 146 A C 1.951 179.335 177.584 -0.333 0.000 1.157 146 A CA 1.268 53.225 52.037 -0.134 0.000 0.670 146 A CB -0.286 18.724 19.000 0.018 0.000 0.804 146 A HN 0.782 nan 8.150 nan 0.000 0.453 147 K N -0.232 119.732 120.400 -0.727 0.000 2.007 147 K HA -0.122 4.198 4.320 -0.001 0.000 0.206 147 K C 2.015 178.322 176.600 -0.487 0.000 1.047 147 K CA 1.877 57.446 56.287 -1.196 0.000 0.937 147 K CB -0.204 31.623 32.500 -1.121 0.000 0.718 147 K HN 0.553 nan 8.250 nan 0.000 0.438 148 T N -2.680 111.685 114.554 -0.315 0.000 3.065 148 T HA 0.134 4.484 4.350 -0.001 0.000 0.252 148 T C 0.971 175.592 174.700 -0.131 0.000 1.099 148 T CA 0.400 62.392 62.100 -0.179 0.000 1.063 148 T CB 0.142 68.922 68.868 -0.148 0.000 0.948 148 T HN 0.459 nan 8.240 nan 0.000 0.506 149 R N -0.060 120.354 120.500 -0.143 0.000 3.728 149 R HA -0.165 4.175 4.340 -0.001 0.000 0.478 149 R C 0.130 176.368 176.300 -0.104 0.000 0.932 149 R CA 0.830 56.867 56.100 -0.105 0.000 1.317 149 R CB -1.958 28.296 30.300 -0.077 0.000 1.987 149 R HN 0.714 nan 8.270 nan 0.000 0.509 150 Q N 0.122 119.854 119.800 -0.113 0.000 2.283 150 Q HA 0.146 4.486 4.340 -0.001 0.000 0.301 150 Q C 1.200 177.130 176.000 -0.117 0.000 1.063 150 Q CA 1.616 57.354 55.803 -0.108 0.000 0.952 150 Q CB 0.337 29.010 28.738 -0.108 0.000 1.166 150 Q HN 0.474 nan 8.270 nan 0.000 0.381 151 G N 2.581 111.313 108.800 -0.113 0.000 2.205 151 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.269 151 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.269 151 G C 0.689 175.518 174.900 -0.118 0.000 0.977 151 G CA 0.556 45.581 45.100 -0.125 0.000 0.652 151 G HN 0.564 nan 8.290 nan 0.000 0.539 152 V N 0.162 120.020 119.914 -0.094 0.000 2.261 152 V HA -0.176 3.944 4.120 -0.001 0.000 0.246 152 V C 2.460 178.553 176.094 -0.002 0.000 1.047 152 V CA 2.872 65.158 62.300 -0.023 0.000 1.015 152 V CB -0.516 31.301 31.823 -0.009 0.000 0.642 152 V HN 0.598 nan 8.190 nan 0.000 0.446 153 E N -0.332 119.776 120.200 -0.155 0.000 2.110 153 E HA -0.285 4.064 4.350 -0.001 0.000 0.193 153 E C 2.026 178.406 176.600 -0.367 0.000 0.988 153 E CA 1.372 57.526 56.400 -0.410 0.000 0.804 153 E CB -0.146 29.228 29.700 -0.544 0.000 0.745 153 E HN 0.595 nan 8.360 nan 0.000 0.458 154 D N -0.035 120.249 120.400 -0.193 0.000 2.104 154 D HA -0.166 4.474 4.640 -0.001 0.000 0.194 154 D C 1.789 178.056 176.300 -0.055 0.000 0.994 154 D CA 1.501 55.443 54.000 -0.096 0.000 0.830 154 D CB -0.204 40.542 40.800 -0.090 0.000 0.959 154 D HN 0.233 nan 8.370 nan 0.000 0.452 155 A N -0.364 122.399 122.820 -0.096 0.000 1.851 155 A HA -0.166 4.154 4.320 -0.001 0.000 0.216 155 A C 2.342 179.841 177.584 -0.140 0.000 1.195 155 A CA 1.513 53.452 52.037 -0.163 0.000 0.622 155 A CB -1.304 17.523 19.000 -0.289 0.000 0.831 155 A HN 0.316 nan 8.150 nan 0.000 0.444 156 F N -1.875 118.049 119.950 -0.042 0.000 2.146 156 F HA -0.141 4.385 4.527 -0.001 0.000 0.298 156 F C 2.312 178.210 175.800 0.163 0.000 1.096 156 F CA 1.335 59.357 58.000 0.037 0.000 1.275 156 F CB -0.517 38.508 39.000 0.041 0.000 1.008 156 F HN 0.242 nan 8.300 nan 0.000 0.480 157 Y N 0.176 120.540 120.300 0.106 0.000 2.242 157 Y HA -0.155 4.398 4.550 0.005 0.000 0.291 157 Y C 2.667 178.548 175.900 -0.032 0.000 1.137 157 Y CA 1.054 59.162 58.100 0.013 0.000 1.181 157 Y CB -1.723 36.742 38.460 0.008 0.000 0.989 157 Y HN 0.001 nan 8.280 nan 0.000 0.527 158 T N 0.554 115.190 114.554 0.137 0.000 2.788 158 T HA -0.156 4.194 4.350 -0.001 0.000 0.268 158 T C 2.060 176.768 174.700 0.013 0.000 1.044 158 T CA 1.179 63.308 62.100 0.049 0.000 1.139 158 T CB -0.585 68.294 68.868 0.019 0.000 0.867 158 T HN 0.161 nan 8.240 nan 0.000 0.454 159 L N 1.309 122.535 121.223 0.005 0.000 2.056 159 L HA 0.003 4.343 4.340 -0.001 0.000 0.207 159 L C 2.391 179.220 176.870 -0.067 0.000 1.078 159 L CA 1.407 56.234 54.840 -0.022 0.000 0.749 159 L CB -0.705 41.333 42.059 -0.035 0.000 0.901 159 L HN 0.060 nan 8.230 nan 0.000 0.433 160 V N -0.078 119.769 119.914 -0.113 0.000 2.343 160 V HA -0.297 3.823 4.120 -0.001 0.000 0.247 160 V C 2.713 178.623 176.094 -0.307 0.000 1.051 160 V CA 2.104 64.190 62.300 -0.357 0.000 1.036 160 V CB -0.670 30.878 31.823 -0.459 0.000 0.654 160 V HN 0.460 nan 8.190 nan 0.000 0.451 161 R N -0.358 120.049 120.500 -0.155 0.000 2.096 161 R HA -0.131 4.209 4.340 -0.001 0.000 0.235 161 R C 2.339 178.619 176.300 -0.034 0.000 1.127 161 R CA 1.236 57.285 56.100 -0.085 0.000 0.968 161 R CB -0.274 30.006 30.300 -0.033 0.000 0.861 161 R HN 0.506 nan 8.270 nan 0.000 0.440 162 E N 0.760 120.949 120.200 -0.019 0.000 2.077 162 E HA -0.160 4.189 4.350 -0.001 0.000 0.193 162 E C 2.058 178.688 176.600 0.050 0.000 0.989 162 E CA 1.089 57.503 56.400 0.023 0.000 0.800 162 E CB -0.096 29.617 29.700 0.021 0.000 0.746 162 E HN 0.398 nan 8.360 nan 0.000 0.452 163 I N 0.384 120.961 120.570 0.013 0.000 2.252 163 I HA -0.244 3.925 4.170 -0.001 0.000 0.245 163 I C 2.689 178.897 176.117 0.151 0.000 1.102 163 I CA 0.839 62.191 61.300 0.087 0.000 1.385 163 I CB -0.189 37.852 38.000 0.070 0.000 1.064 163 I HN -0.010 nan 8.210 nan 0.000 0.414 164 R N 0.581 121.120 120.500 0.064 0.000 2.083 164 R HA -0.196 4.144 4.340 -0.001 0.000 0.237 164 R C 2.451 178.813 176.300 0.102 0.000 1.137 164 R CA 1.490 57.655 56.100 0.107 0.000 0.951 164 R CB -0.125 30.193 30.300 0.030 0.000 0.851 164 R HN 0.285 nan 8.270 nan 0.000 0.434 165 Q N -0.940 118.910 119.800 0.084 0.000 2.124 165 Q HA -0.211 4.129 4.340 -0.001 0.000 0.202 165 Q C 2.017 178.082 176.000 0.109 0.000 0.977 165 Q CA 1.774 57.626 55.803 0.082 0.000 0.850 165 Q CB -0.454 28.327 28.738 0.072 0.000 0.901 165 Q HN 0.538 nan 8.270 nan 0.000 0.429 166 H N 1.105 120.204 119.070 0.048 0.000 2.353 166 H HA -0.048 4.508 4.556 -0.001 0.000 0.300 166 H C 1.774 177.135 175.328 0.055 0.000 1.090 166 H CA 1.876 57.956 56.048 0.054 0.000 1.327 166 H CB 0.296 30.097 29.762 0.065 0.000 1.383 166 H HN 0.103 nan 8.280 nan 0.000 0.508 167 K N -0.529 119.934 120.400 0.105 0.000 2.097 167 K HA -0.076 4.244 4.320 -0.001 0.000 0.205 167 K C 1.805 178.405 176.600 0.000 0.000 1.050 167 K CA 0.934 57.247 56.287 0.044 0.000 0.938 167 K CB 0.065 32.632 32.500 0.112 0.000 0.718 167 K HN 0.159 nan 8.250 nan 0.000 0.442 168 L N 1.394 122.629 121.223 0.020 0.000 2.275 168 L HA -0.038 4.301 4.340 -0.001 0.000 0.215 168 L C 0.990 177.852 176.870 -0.014 0.000 1.119 168 L CA 1.241 56.086 54.840 0.009 0.000 0.790 168 L CB -0.704 41.370 42.059 0.025 0.000 0.919 168 L HN 0.072 nan 8.230 nan 0.000 0.443 169 R N 0.000 120.476 120.500 -0.040 0.000 2.786 169 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 169 R CA 0.000 56.069 56.100 -0.052 0.000 0.921 169 R CB 0.000 30.254 30.300 -0.076 0.000 0.687 169 R HN 0.000 nan 8.270 nan 0.000 0.535