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 3lfh_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKEKFVLIIT HGDFGKGLLS GAEVIIGKQE NVHTVGLNLG DNIEVVRKEV DATA SEQUENCE EKIIKEKLQE DKEIIIVVDL FGGSPFNIAL SMMKEYDVKV ITGINMPMLV DATA SEQUENCE ELLTSINVYD TTELLENISK IGKDGIKVIE KSSL 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 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.307 55.300 0.011 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 K N 2.541 122.953 120.400 0.021 0.000 2.380 2 K HA 0.330 4.650 4.320 -0.001 0.000 0.267 2 K C -0.425 176.193 176.600 0.030 0.000 0.990 2 K CA 0.351 56.652 56.287 0.023 0.000 0.946 2 K CB -0.237 32.279 32.500 0.027 0.000 0.937 2 K HN 0.733 nan 8.250 nan 0.000 0.491 3 E N 0.768 120.986 120.200 0.031 0.000 2.408 3 E HA 0.206 4.555 4.350 -0.001 0.000 0.259 3 E C -0.408 176.229 176.600 0.062 0.000 1.110 3 E CA -0.110 56.316 56.400 0.042 0.000 0.929 3 E CB 0.543 30.267 29.700 0.040 0.000 0.971 3 E HN 0.533 nan 8.360 nan 0.000 0.438 4 K N 0.942 121.390 120.400 0.080 0.000 2.340 4 K HA 0.529 4.849 4.320 -0.001 0.000 0.244 4 K C -1.215 175.490 176.600 0.174 0.000 0.973 4 K CA -0.864 55.487 56.287 0.106 0.000 0.828 4 K CB 1.574 34.118 32.500 0.074 0.000 1.226 4 K HN 0.354 nan 8.250 nan 0.000 0.437 5 F N 0.997 120.954 119.950 0.011 0.000 2.556 5 F HA 0.436 4.963 4.527 -0.001 0.000 0.314 5 F C -1.447 174.365 175.800 0.021 0.000 1.106 5 F CA -0.844 57.163 58.000 0.011 0.000 0.911 5 F CB 1.463 40.459 39.000 -0.007 0.000 1.190 5 F HN 0.142 nan 8.300 nan 0.000 0.448 6 V N 7.030 126.490 119.914 -0.756 0.000 2.409 6 V HA 0.447 4.566 4.120 -0.001 0.000 0.291 6 V C -1.007 174.605 176.094 -0.804 0.000 1.020 6 V CA -0.717 61.252 62.300 -0.551 0.000 0.848 6 V CB 1.371 33.041 31.823 -0.255 0.000 0.990 6 V HN 0.691 nan 8.190 nan 0.000 0.430 7 L N 7.072 128.008 121.223 -0.477 0.000 2.305 7 L HA 0.642 4.981 4.340 -0.001 0.000 0.284 7 L C -0.528 176.292 176.870 -0.083 0.000 1.013 7 L CA 0.135 54.833 54.840 -0.238 0.000 0.819 7 L CB 1.152 43.203 42.059 -0.013 0.000 1.227 7 L HN 0.536 nan 8.230 nan 0.000 0.417 8 I N 6.696 127.242 120.570 -0.041 0.000 2.339 8 I HA 0.397 4.566 4.170 -0.001 0.000 0.290 8 I C -0.569 175.568 176.117 0.035 0.000 0.994 8 I CA -0.333 60.971 61.300 0.007 0.000 1.191 8 I CB 1.096 39.101 38.000 0.009 0.000 1.343 8 I HN 0.488 nan 8.210 nan 0.000 0.458 9 I N 6.170 126.766 120.570 0.043 0.000 2.418 9 I HA 0.488 4.657 4.170 -0.001 0.000 0.287 9 I C 0.016 176.144 176.117 0.018 0.000 1.008 9 I CA -0.286 61.030 61.300 0.026 0.000 1.104 9 I CB 1.977 39.982 38.000 0.008 0.000 1.264 9 I HN 0.598 nan 8.210 nan 0.000 0.438 10 T N 0.437 114.996 114.554 0.008 0.000 2.754 10 T HA 0.465 4.815 4.350 -0.001 0.000 0.296 10 T C -0.677 173.976 174.700 -0.078 0.000 1.205 10 T CA -0.946 61.154 62.100 -0.001 0.000 1.009 10 T CB 1.311 70.290 68.868 0.185 0.000 1.368 10 T HN 0.442 nan 8.240 nan 0.000 0.509 11 H N 0.151 119.211 119.070 -0.016 0.000 2.683 11 H HA 0.553 5.109 4.556 -0.001 0.000 0.339 11 H C 1.496 176.862 175.328 0.063 0.000 1.081 11 H CA 1.411 57.464 56.048 0.009 0.000 1.432 11 H CB 0.316 30.062 29.762 -0.026 0.000 1.462 11 H HN 1.240 nan 8.280 nan 0.000 0.557 12 G N 2.937 111.825 108.800 0.146 0.000 2.594 12 G HA2 -0.360 3.600 3.960 -0.001 0.000 0.297 12 G HA3 -0.360 3.600 3.960 -0.001 0.000 0.297 12 G C 0.441 175.412 174.900 0.118 0.000 1.273 12 G CA 0.463 45.634 45.100 0.118 0.000 0.974 12 G HN 0.683 nan 8.290 nan 0.000 0.552 13 D N 0.309 120.776 120.400 0.111 0.000 2.336 13 D HA 0.239 4.879 4.640 -0.001 0.000 0.228 13 D C 1.624 177.988 176.300 0.107 0.000 1.120 13 D CA 0.245 54.293 54.000 0.081 0.000 0.839 13 D CB -0.163 40.661 40.800 0.041 0.000 0.932 13 D HN 0.328 nan 8.370 nan 0.000 0.509 14 F N 1.467 121.432 119.950 0.026 0.000 2.069 14 F HA -0.163 4.364 4.527 -0.000 0.000 0.298 14 F C 2.199 178.006 175.800 0.012 0.000 1.113 14 F CA 2.085 60.101 58.000 0.027 0.000 1.214 14 F CB -0.190 38.841 39.000 0.051 0.000 0.978 14 F HN 0.043 nan 8.300 nan 0.000 0.474 15 G N -0.034 108.923 108.800 0.262 0.000 2.402 15 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.216 15 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.216 15 G C 1.692 176.575 174.900 -0.029 0.000 1.162 15 G CA 0.830 46.002 45.100 0.120 0.000 0.777 15 G HN 0.407 nan 8.290 nan 0.000 0.539 16 K N 0.361 120.749 120.400 -0.021 0.000 2.063 16 K HA -0.044 4.276 4.320 -0.001 0.000 0.208 16 K C 2.590 179.145 176.600 -0.075 0.000 1.048 16 K CA 1.540 57.797 56.287 -0.049 0.000 0.928 16 K CB -0.597 31.882 32.500 -0.034 0.000 0.713 16 K HN 0.237 nan 8.250 nan 0.000 0.442 17 G N 1.468 110.210 108.800 -0.097 0.000 2.402 17 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.216 17 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.216 17 G C 1.415 176.207 174.900 -0.180 0.000 1.162 17 G CA 0.656 45.681 45.100 -0.126 0.000 0.777 17 G HN 0.304 nan 8.290 nan 0.000 0.539 18 L N 0.253 121.305 121.223 -0.285 0.000 2.012 18 L HA -0.009 4.331 4.340 -0.001 0.000 0.210 18 L C 2.545 179.325 176.870 -0.150 0.000 1.073 18 L CA 1.754 56.419 54.840 -0.291 0.000 0.748 18 L CB -0.592 41.226 42.059 -0.402 0.000 0.891 18 L HN 0.201 nan 8.230 nan 0.000 0.431 19 L N -0.858 120.298 121.223 -0.112 0.000 2.017 19 L HA -0.174 4.165 4.340 -0.001 0.000 0.208 19 L C 2.781 179.614 176.870 -0.062 0.000 1.073 19 L CA 2.153 56.950 54.840 -0.071 0.000 0.745 19 L CB -1.137 40.886 42.059 -0.060 0.000 0.894 19 L HN 0.563 nan 8.230 nan 0.000 0.432 20 S N -0.434 115.227 115.700 -0.065 0.000 2.368 20 S HA -0.208 4.262 4.470 -0.001 0.000 0.226 20 S C 2.149 176.718 174.600 -0.051 0.000 1.044 20 S CA 1.755 59.923 58.200 -0.053 0.000 1.062 20 S CB -1.257 61.911 63.200 -0.053 0.000 0.931 20 S HN 0.633 nan 8.310 nan 0.000 0.440 21 G N 0.761 109.521 108.800 -0.068 0.000 2.421 21 G HA2 0.012 3.972 3.960 -0.001 0.000 0.216 21 G HA3 0.012 3.972 3.960 -0.001 0.000 0.216 21 G C 1.786 176.657 174.900 -0.048 0.000 1.171 21 G CA 1.051 46.114 45.100 -0.061 0.000 0.775 21 G HN 0.842 nan 8.290 nan 0.000 0.543 22 A N 0.879 123.668 122.820 -0.052 0.000 1.933 22 A HA -0.029 4.290 4.320 -0.001 0.000 0.218 22 A C 2.138 179.707 177.584 -0.026 0.000 1.175 22 A CA 1.874 53.890 52.037 -0.036 0.000 0.628 22 A CB -0.365 18.613 19.000 -0.035 0.000 0.814 22 A HN 0.479 nan 8.150 nan 0.000 0.444 23 E N -0.289 119.895 120.200 -0.027 0.000 2.274 23 E HA -0.062 4.287 4.350 -0.001 0.000 0.194 23 E C 1.779 178.370 176.600 -0.016 0.000 0.996 23 E CA 0.782 57.170 56.400 -0.019 0.000 0.840 23 E CB -0.190 29.498 29.700 -0.018 0.000 0.772 23 E HN 0.434 nan 8.360 nan 0.000 0.491 24 V N 1.253 121.155 119.914 -0.020 0.000 2.392 24 V HA -0.266 3.854 4.120 -0.001 0.000 0.249 24 V C 2.074 178.161 176.094 -0.012 0.000 1.059 24 V CA 1.575 63.865 62.300 -0.016 0.000 1.051 24 V CB -0.329 31.482 31.823 -0.019 0.000 0.658 24 V HN 0.286 nan 8.190 nan 0.000 0.455 25 I N -0.086 120.476 120.570 -0.013 0.000 2.339 25 I HA -0.043 4.127 4.170 -0.001 0.000 0.245 25 I C 1.936 178.050 176.117 -0.005 0.000 1.096 25 I CA 1.568 62.863 61.300 -0.008 0.000 1.408 25 I CB -0.065 37.929 38.000 -0.009 0.000 1.092 25 I HN 0.323 nan 8.210 nan 0.000 0.423 26 I N -1.653 118.914 120.570 -0.005 0.000 4.082 26 I HA 0.545 4.715 4.170 -0.001 0.000 0.337 26 I C 0.731 176.848 176.117 -0.000 0.000 1.352 26 I CA -0.262 61.038 61.300 -0.001 0.000 1.097 26 I CB 0.022 38.022 38.000 0.001 0.000 1.048 26 I HN 0.166 nan 8.210 nan 0.000 0.393 27 G N 1.836 110.635 108.800 -0.003 0.000 2.758 27 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.686 27 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.686 27 G C -0.523 174.376 174.900 -0.001 0.000 1.389 27 G CA -0.254 44.845 45.100 -0.002 0.000 0.845 27 G HN 0.366 nan 8.290 nan 0.000 0.572 28 K N 1.367 121.767 120.400 -0.000 0.000 2.447 28 K HA 0.314 4.633 4.320 -0.001 0.000 0.281 28 K C 0.710 177.314 176.600 0.007 0.000 1.031 28 K CA 0.248 56.536 56.287 0.002 0.000 1.019 28 K CB 0.636 33.138 32.500 0.004 0.000 0.918 28 K HN 0.647 nan 8.250 nan 0.000 0.476 29 Q N 2.729 122.533 119.800 0.007 0.000 2.214 29 Q HA 0.347 4.687 4.340 -0.001 0.000 0.251 29 Q C -0.108 175.908 176.000 0.027 0.000 0.936 29 Q CA -0.303 55.508 55.803 0.013 0.000 0.894 29 Q CB 1.432 30.173 28.738 0.005 0.000 1.252 29 Q HN 0.733 nan 8.270 nan 0.000 0.448 30 E N 0.995 121.218 120.200 0.037 0.000 2.239 30 E HA 0.301 4.650 4.350 -0.001 0.000 0.261 30 E C -0.244 176.405 176.600 0.082 0.000 1.016 30 E CA -0.775 55.661 56.400 0.060 0.000 0.882 30 E CB 0.716 30.448 29.700 0.055 0.000 1.190 30 E HN 0.431 nan 8.360 nan 0.000 0.415 31 N N -1.004 117.784 118.700 0.146 0.000 2.741 31 N HA -0.144 4.595 4.740 -0.001 0.000 0.250 31 N C -1.325 174.237 175.510 0.087 0.000 1.115 31 N CA 0.680 53.877 53.050 0.244 0.000 0.724 31 N CB -1.388 37.214 38.487 0.191 0.000 1.090 31 N HN 0.174 nan 8.380 nan 0.000 0.558 32 V N 0.049 119.991 119.914 0.047 0.000 2.638 32 V HA 0.470 4.589 4.120 -0.001 0.000 0.306 32 V C -0.177 175.940 176.094 0.038 0.000 1.052 32 V CA -0.761 61.475 62.300 -0.107 0.000 0.885 32 V CB 2.436 34.215 31.823 -0.073 0.000 0.999 32 V HN 0.345 nan 8.190 nan 0.000 0.424 33 H N 1.927 120.907 119.070 -0.150 0.000 2.679 33 H HA 0.734 5.290 4.556 -0.000 0.000 0.360 33 H C -0.293 175.024 175.328 -0.019 0.000 1.105 33 H CA -0.042 56.017 56.048 0.018 0.000 1.196 33 H CB 2.012 31.909 29.762 0.224 0.000 1.636 33 H HN 0.829 nan 8.280 nan 0.000 0.531 34 T N 1.995 116.331 114.554 -0.363 0.000 2.823 34 T HA 0.627 4.977 4.350 -0.001 0.000 0.279 34 T C -0.992 173.584 174.700 -0.206 0.000 0.998 34 T CA -0.816 61.169 62.100 -0.192 0.000 0.994 34 T CB 1.188 69.981 68.868 -0.124 0.000 0.960 34 T HN 0.286 nan 8.240 nan 0.000 0.448 35 V N 2.497 122.385 119.914 -0.042 0.000 2.483 35 V HA 0.766 4.886 4.120 -0.001 0.000 0.297 35 V C 0.599 176.695 176.094 0.004 0.000 1.027 35 V CA -0.672 61.629 62.300 0.001 0.000 0.855 35 V CB 1.637 33.499 31.823 0.065 0.000 0.995 35 V HN 1.260 nan 8.190 nan 0.000 0.424 36 G N 4.656 113.457 108.800 0.001 0.000 2.415 36 G HA2 0.719 4.679 3.960 -0.001 0.000 0.327 36 G HA3 0.719 4.679 3.960 -0.001 0.000 0.327 36 G C -1.079 173.820 174.900 -0.002 0.000 1.182 36 G CA -0.624 44.484 45.100 0.013 0.000 0.924 36 G HN 0.595 nan 8.290 nan 0.000 0.470 37 L N 2.711 123.917 121.223 -0.028 0.000 2.287 37 L HA 0.420 4.759 4.340 -0.001 0.000 0.287 37 L C -0.417 176.459 176.870 0.010 0.000 1.022 37 L CA -1.043 53.774 54.840 -0.038 0.000 0.814 37 L CB 1.374 43.359 42.059 -0.124 0.000 1.217 37 L HN 0.381 nan 8.230 nan 0.000 0.420 38 N N 2.311 121.025 118.700 0.024 0.000 2.404 38 N HA 0.378 5.117 4.740 -0.001 0.000 0.297 38 N C -0.589 174.945 175.510 0.040 0.000 1.163 38 N CA -0.793 52.282 53.050 0.042 0.000 0.864 38 N CB 2.375 40.882 38.487 0.033 0.000 1.247 38 N HN 0.343 nan 8.380 nan 0.000 0.510 39 L N 1.192 122.443 121.223 0.047 0.000 2.640 39 L HA 0.102 4.441 4.340 -0.001 0.000 0.280 39 L C 1.376 178.263 176.870 0.027 0.000 1.229 39 L CA 1.517 56.380 54.840 0.038 0.000 0.919 39 L CB -0.610 41.470 42.059 0.034 0.000 1.168 39 L HN 0.909 nan 8.230 nan 0.000 0.496 40 G N 2.307 111.121 108.800 0.023 0.000 2.199 40 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.254 40 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.254 40 G C 0.157 175.066 174.900 0.015 0.000 0.982 40 G CA 0.132 45.243 45.100 0.018 0.000 0.632 40 G HN 0.682 nan 8.290 nan 0.000 0.529 41 D N 0.900 121.309 120.400 0.015 0.000 2.455 41 D HA 0.206 4.845 4.640 -0.001 0.000 0.241 41 D C 0.616 176.921 176.300 0.009 0.000 1.138 41 D CA -0.136 53.871 54.000 0.012 0.000 0.877 41 D CB 0.420 41.226 40.800 0.009 0.000 1.187 41 D HN 0.221 nan 8.370 nan 0.000 0.451 42 N N 3.420 122.125 118.700 0.009 0.000 2.400 42 N HA -0.051 4.689 4.740 -0.001 0.000 0.267 42 N C 0.988 176.501 175.510 0.005 0.000 1.208 42 N CA -0.369 52.685 53.050 0.007 0.000 0.951 42 N CB 0.348 38.839 38.487 0.008 0.000 1.227 42 N HN 0.283 nan 8.380 nan 0.000 0.488 43 I N 2.461 123.033 120.570 0.003 0.000 2.361 43 I HA -0.199 3.970 4.170 -0.001 0.000 0.251 43 I C 2.016 178.133 176.117 0.000 0.000 1.133 43 I CA 1.031 62.330 61.300 -0.001 0.000 1.413 43 I CB -0.820 37.178 38.000 -0.003 0.000 1.073 43 I HN 0.551 nan 8.210 nan 0.000 0.424 44 E N 1.085 121.286 120.200 0.003 0.000 2.107 44 E HA -0.112 4.238 4.350 -0.001 0.000 0.191 44 E C 2.251 178.855 176.600 0.006 0.000 0.982 44 E CA 0.885 57.287 56.400 0.004 0.000 0.809 44 E CB -0.127 29.575 29.700 0.004 0.000 0.756 44 E HN 0.219 nan 8.360 nan 0.000 0.459 45 V N -0.219 119.700 119.914 0.007 0.000 2.343 45 V HA -0.228 3.892 4.120 -0.001 0.000 0.247 45 V C 2.339 178.440 176.094 0.011 0.000 1.051 45 V CA 1.590 63.895 62.300 0.009 0.000 1.036 45 V CB -0.353 31.476 31.823 0.009 0.000 0.654 45 V HN 0.185 nan 8.190 nan 0.000 0.451 46 V N -0.196 119.724 119.914 0.011 0.000 2.358 46 V HA -0.234 3.886 4.120 -0.001 0.000 0.246 46 V C 2.530 178.634 176.094 0.015 0.000 1.047 46 V CA 2.200 64.509 62.300 0.016 0.000 1.035 46 V CB -0.803 31.026 31.823 0.011 0.000 0.658 46 V HN 0.466 nan 8.190 nan 0.000 0.452 47 R N 0.467 120.973 120.500 0.009 0.000 2.091 47 R HA -0.183 4.156 4.340 -0.001 0.000 0.238 47 R C 2.585 178.895 176.300 0.018 0.000 1.136 47 R CA 1.912 58.018 56.100 0.011 0.000 0.959 47 R CB -0.148 30.156 30.300 0.006 0.000 0.856 47 R HN 0.397 nan 8.270 nan 0.000 0.437 48 K N 0.068 120.477 120.400 0.015 0.000 2.097 48 K HA -0.140 4.180 4.320 -0.001 0.000 0.206 48 K C 1.900 178.503 176.600 0.006 0.000 1.049 48 K CA 1.671 57.966 56.287 0.014 0.000 0.933 48 K CB -0.335 32.171 32.500 0.011 0.000 0.717 48 K HN 0.349 nan 8.250 nan 0.000 0.442 49 E N 0.343 120.547 120.200 0.007 0.000 2.107 49 E HA -0.060 4.290 4.350 -0.001 0.000 0.191 49 E C 1.829 178.424 176.600 -0.007 0.000 0.982 49 E CA 1.026 57.427 56.400 0.002 0.000 0.809 49 E CB -0.281 29.431 29.700 0.020 0.000 0.756 49 E HN 0.144 nan 8.360 nan 0.000 0.459 50 V N 0.773 120.694 119.914 0.011 0.000 2.343 50 V HA -0.246 3.874 4.120 -0.001 0.000 0.247 50 V C 2.373 178.451 176.094 -0.027 0.000 1.051 50 V CA 2.193 64.500 62.300 0.013 0.000 1.036 50 V CB -0.490 31.353 31.823 0.033 0.000 0.654 50 V HN 0.386 nan 8.190 nan 0.000 0.451 51 E N 0.136 120.327 120.200 -0.016 0.000 2.077 51 E HA -0.285 4.065 4.350 -0.001 0.000 0.193 51 E C 2.308 178.836 176.600 -0.119 0.000 0.989 51 E CA 1.574 57.948 56.400 -0.042 0.000 0.800 51 E CB -0.106 29.629 29.700 0.057 0.000 0.746 51 E HN 0.535 nan 8.360 nan 0.000 0.452 52 K N 0.291 120.643 120.400 -0.079 0.000 2.032 52 K HA -0.164 4.156 4.320 -0.001 0.000 0.209 52 K C 2.157 178.664 176.600 -0.154 0.000 1.048 52 K CA 1.631 57.858 56.287 -0.099 0.000 0.927 52 K CB -0.148 32.312 32.500 -0.067 0.000 0.712 52 K HN 0.175 nan 8.250 nan 0.000 0.441 53 I N 0.895 121.370 120.570 -0.157 0.000 2.163 53 I HA -0.334 3.836 4.170 -0.001 0.000 0.243 53 I C 2.254 178.207 176.117 -0.274 0.000 1.085 53 I CA 1.364 62.529 61.300 -0.225 0.000 1.347 53 I CB -0.239 37.653 38.000 -0.180 0.000 1.044 53 I HN 0.212 nan 8.210 nan 0.000 0.408 54 I N 0.507 120.941 120.570 -0.227 0.000 2.179 54 I HA -0.308 3.862 4.170 -0.001 0.000 0.242 54 I C 2.519 178.411 176.117 -0.374 0.000 1.088 54 I CA 1.542 62.671 61.300 -0.284 0.000 1.357 54 I CB -0.379 37.425 38.000 -0.328 0.000 1.051 54 I HN 0.175 nan 8.210 nan 0.000 0.409 55 K N 0.650 120.807 120.400 -0.405 0.000 2.063 55 K HA -0.226 4.094 4.320 -0.001 0.000 0.208 55 K C 1.992 178.463 176.600 -0.215 0.000 1.048 55 K CA 1.614 57.715 56.287 -0.311 0.000 0.928 55 K CB -0.172 32.201 32.500 -0.212 0.000 0.713 55 K HN 0.354 nan 8.250 nan 0.000 0.442 56 E N 0.512 120.579 120.200 -0.220 0.000 2.085 56 E HA -0.171 4.179 4.350 -0.001 0.000 0.194 56 E C 1.872 178.331 176.600 -0.234 0.000 0.994 56 E CA 1.062 57.338 56.400 -0.207 0.000 0.801 56 E CB 0.163 29.728 29.700 -0.226 0.000 0.743 56 E HN 0.119 nan 8.360 nan 0.000 0.453 57 K N 0.351 120.561 120.400 -0.316 0.000 2.228 57 K HA -0.006 4.313 4.320 -0.001 0.000 0.202 57 K C 2.168 178.658 176.600 -0.183 0.000 1.051 57 K CA 0.467 56.554 56.287 -0.333 0.000 0.960 57 K CB -0.081 32.075 32.500 -0.573 0.000 0.743 57 K HN 0.202 nan 8.250 nan 0.000 0.458 58 L N 1.340 122.467 121.223 -0.161 0.000 2.093 58 L HA -0.230 4.109 4.340 -0.001 0.000 0.208 58 L C 3.043 179.871 176.870 -0.071 0.000 1.085 58 L CA 1.809 56.594 54.840 -0.092 0.000 0.755 58 L CB -0.911 41.095 42.059 -0.089 0.000 0.904 58 L HN 0.259 nan 8.230 nan 0.000 0.435 59 Q N 0.343 120.090 119.800 -0.090 0.000 2.167 59 Q HA -0.214 4.126 4.340 -0.001 0.000 0.202 59 Q C 1.764 177.727 176.000 -0.063 0.000 0.970 59 Q CA 1.580 57.343 55.803 -0.067 0.000 0.855 59 Q CB -0.751 27.944 28.738 -0.072 0.000 0.911 59 Q HN 0.610 nan 8.270 nan 0.000 0.438 60 E N 0.003 120.153 120.200 -0.083 0.000 2.463 60 E HA 0.147 4.496 4.350 -0.001 0.000 0.191 60 E C -0.465 176.108 176.600 -0.045 0.000 1.083 60 E CA 0.129 56.488 56.400 -0.069 0.000 0.872 60 E CB -0.061 29.582 29.700 -0.095 0.000 0.966 60 E HN 0.695 nan 8.360 nan 0.000 0.491 61 D N 1.288 121.666 120.400 -0.037 0.000 2.708 61 D HA -0.174 4.466 4.640 -0.001 0.000 0.236 61 D C -0.824 175.473 176.300 -0.005 0.000 1.146 61 D CA 0.931 54.921 54.000 -0.017 0.000 0.662 61 D CB -0.406 40.389 40.800 -0.009 0.000 1.059 61 D HN 0.104 nan 8.370 nan 0.000 0.428 62 K N 0.045 120.439 120.400 -0.010 0.000 2.118 62 K HA 0.637 4.957 4.320 -0.001 0.000 0.254 62 K C 0.465 177.091 176.600 0.044 0.000 0.961 62 K CA -0.255 56.046 56.287 0.024 0.000 0.876 62 K CB 1.184 33.704 32.500 0.034 0.000 1.077 62 K HN 0.175 nan 8.250 nan 0.000 0.440 63 E N 2.261 122.500 120.200 0.066 0.000 2.301 63 E HA 0.344 4.693 4.350 -0.001 0.000 0.275 63 E C -0.424 176.243 176.600 0.112 0.000 1.030 63 E CA -0.406 56.038 56.400 0.073 0.000 0.852 63 E CB 0.452 30.190 29.700 0.063 0.000 1.060 63 E HN 0.483 nan 8.360 nan 0.000 0.401 64 I N 1.513 122.148 120.570 0.108 0.000 2.433 64 I HA 0.442 4.612 4.170 -0.001 0.000 0.292 64 I C -0.436 175.733 176.117 0.087 0.000 1.001 64 I CA -0.497 60.891 61.300 0.145 0.000 1.119 64 I CB 1.748 39.845 38.000 0.162 0.000 1.289 64 I HN 0.527 nan 8.210 nan 0.000 0.438 65 I N 6.980 127.580 120.570 0.051 0.000 2.406 65 I HA 0.442 4.612 4.170 -0.001 0.000 0.290 65 I C -0.512 175.600 176.117 -0.009 0.000 0.999 65 I CA -0.501 60.811 61.300 0.020 0.000 1.124 65 I CB 1.716 39.721 38.000 0.008 0.000 1.289 65 I HN 0.348 nan 8.210 nan 0.000 0.441 66 I N 6.613 127.190 120.570 0.012 0.000 2.336 66 I HA 0.369 4.538 4.170 -0.001 0.000 0.292 66 I C -0.442 175.687 176.117 0.019 0.000 0.991 66 I CA -0.804 60.500 61.300 0.006 0.000 1.227 66 I CB 1.784 39.793 38.000 0.016 0.000 1.366 66 I HN 0.193 nan 8.210 nan 0.000 0.466 67 V N 7.462 127.387 119.914 0.017 0.000 2.435 67 V HA 0.469 4.589 4.120 -0.001 0.000 0.290 67 V C -0.008 176.127 176.094 0.068 0.000 1.030 67 V CA -0.524 61.805 62.300 0.047 0.000 0.881 67 V CB 2.080 33.927 31.823 0.041 0.000 0.983 67 V HN 0.421 nan 8.190 nan 0.000 0.445 68 V N 3.706 123.676 119.914 0.093 0.000 2.914 68 V HA 0.394 4.514 4.120 -0.001 0.000 0.314 68 V C 0.615 176.751 176.094 0.070 0.000 1.084 68 V CA -0.576 61.780 62.300 0.092 0.000 0.963 68 V CB 2.097 34.004 31.823 0.141 0.000 1.025 68 V HN 0.949 nan 8.190 nan 0.000 0.432 69 D N 2.003 122.394 120.400 -0.015 0.000 2.137 69 D HA -0.011 4.629 4.640 -0.001 0.000 0.202 69 D C 0.414 176.639 176.300 -0.124 0.000 0.970 69 D CA 1.026 54.897 54.000 -0.215 0.000 0.837 69 D CB 0.527 40.945 40.800 -0.637 0.000 0.981 69 D HN 0.319 nan 8.370 nan 0.000 0.475 70 L N -0.441 120.771 121.223 -0.019 0.000 2.401 70 L HA 0.348 4.687 4.340 -0.001 0.000 0.266 70 L C -1.242 175.616 176.870 -0.021 0.000 0.991 70 L CA -1.313 53.520 54.840 -0.012 0.000 0.818 70 L CB 2.831 44.882 42.059 -0.013 0.000 1.321 70 L HN -0.110 nan 8.230 nan 0.000 0.413 71 F N 3.312 123.108 119.950 -0.257 0.000 2.466 71 F HA 0.538 5.064 4.527 -0.000 0.000 0.363 71 F C 0.706 176.070 175.800 -0.726 0.000 1.109 71 F CA 0.702 58.312 58.000 -0.651 0.000 1.161 71 F CB 0.325 39.056 39.000 -0.448 0.000 1.117 71 F HN 0.537 nan 8.300 nan 0.000 0.539 72 G N 3.006 110.926 108.800 -1.466 0.000 2.712 72 G HA2 0.471 4.431 3.960 -0.001 0.000 0.686 72 G HA3 0.471 4.431 3.960 -0.001 0.000 0.686 72 G C -0.350 174.487 174.900 -0.105 0.000 1.181 72 G CA -0.479 44.262 45.100 -0.598 0.000 0.762 72 G HN 2.157 nan 8.290 nan 0.000 0.641 73 G N -0.207 108.620 108.800 0.046 0.000 2.566 73 G HA2 0.291 4.251 3.960 -0.001 0.000 0.599 73 G HA3 0.291 4.251 3.960 -0.001 0.000 0.599 73 G C 1.102 176.075 174.900 0.121 0.000 1.292 73 G CA 0.585 45.755 45.100 0.117 0.000 0.922 73 G HN 1.953 nan 8.290 nan 0.000 0.514 74 S N 0.855 116.597 115.700 0.070 0.000 2.368 74 S HA -0.013 4.457 4.470 -0.001 0.000 0.224 74 S C -0.121 174.449 174.600 -0.050 0.000 1.029 74 S CA 2.331 60.527 58.200 -0.006 0.000 0.988 74 S CB -0.664 62.516 63.200 -0.034 0.000 0.838 74 S HN 0.526 nan 8.310 nan 0.000 0.462 75 P HA -0.083 nan 4.420 nan 0.000 0.215 75 P C 1.298 178.601 177.300 0.004 0.000 1.157 75 P CA 0.797 63.841 63.100 -0.092 0.000 0.868 75 P CB -0.073 31.531 31.700 -0.161 0.000 0.788 76 F N 1.010 120.900 119.950 -0.100 0.000 2.065 76 F HA -0.248 4.279 4.527 -0.000 0.000 0.298 76 F C 1.789 177.522 175.800 -0.111 0.000 1.112 76 F CA 1.763 59.693 58.000 -0.116 0.000 1.212 76 F CB -0.949 37.944 39.000 -0.179 0.000 0.975 76 F HN -0.157 nan 8.300 nan 0.000 0.476 77 N N 0.757 119.430 118.700 -0.044 0.000 2.223 77 N HA -0.158 4.581 4.740 -0.001 0.000 0.185 77 N C 2.047 177.470 175.510 -0.144 0.000 1.016 77 N CA 1.692 54.663 53.050 -0.132 0.000 0.863 77 N CB -0.486 37.990 38.487 -0.019 0.000 0.983 77 N HN 0.394 nan 8.380 nan 0.000 0.429 78 I N 0.751 121.263 120.570 -0.095 0.000 2.226 78 I HA -0.229 3.940 4.170 -0.001 0.000 0.245 78 I C 2.239 178.302 176.117 -0.091 0.000 1.100 78 I CA 0.950 62.209 61.300 -0.070 0.000 1.374 78 I CB -0.304 37.672 38.000 -0.039 0.000 1.057 78 I HN 0.069 nan 8.210 nan 0.000 0.413 79 A N 1.031 123.769 122.820 -0.136 0.000 1.902 79 A HA -0.168 4.152 4.320 -0.001 0.000 0.217 79 A C 2.310 179.775 177.584 -0.199 0.000 1.181 79 A CA 1.382 53.333 52.037 -0.144 0.000 0.623 79 A CB -0.858 18.049 19.000 -0.155 0.000 0.818 79 A HN 0.378 nan 8.150 nan 0.000 0.443 80 L N -0.592 120.420 121.223 -0.352 0.000 2.079 80 L HA -0.179 4.161 4.340 -0.001 0.000 0.210 80 L C 2.925 179.698 176.870 -0.162 0.000 1.081 80 L CA 1.563 56.209 54.840 -0.324 0.000 0.752 80 L CB -0.507 41.286 42.059 -0.444 0.000 0.896 80 L HN 0.539 nan 8.230 nan 0.000 0.433 81 S N -0.379 115.248 115.700 -0.122 0.000 2.383 81 S HA -0.183 4.287 4.470 -0.001 0.000 0.229 81 S C 2.041 176.636 174.600 -0.008 0.000 1.030 81 S CA 1.200 59.364 58.200 -0.059 0.000 1.002 81 S CB 0.033 63.212 63.200 -0.036 0.000 0.829 81 S HN 0.246 nan 8.310 nan 0.000 0.467 82 M N 0.378 119.994 119.600 0.027 0.000 2.288 82 M HA 0.110 4.590 4.480 -0.001 0.000 0.266 82 M C 2.231 178.603 176.300 0.119 0.000 1.072 82 M CA 1.082 56.471 55.300 0.149 0.000 1.132 82 M CB -1.264 31.407 32.600 0.120 0.000 1.386 82 M HN 0.486 nan 8.290 nan 0.000 0.432 83 M N 0.148 119.760 119.600 0.019 0.000 2.132 83 M HA -0.239 4.241 4.480 -0.001 0.000 0.263 83 M C 2.103 178.392 176.300 -0.018 0.000 1.065 83 M CA 1.747 57.050 55.300 0.005 0.000 1.122 83 M CB -0.110 32.466 32.600 -0.040 0.000 1.365 83 M HN 0.076 nan 8.290 nan 0.000 0.411 84 K N 0.831 121.201 120.400 -0.050 0.000 1.991 84 K HA -0.190 4.130 4.320 -0.001 0.000 0.212 84 K C 1.931 178.457 176.600 -0.124 0.000 1.049 84 K CA 2.666 58.909 56.287 -0.074 0.000 0.932 84 K CB -0.526 31.926 32.500 -0.079 0.000 0.717 84 K HN 0.463 nan 8.250 nan 0.000 0.441 85 E N -0.792 119.290 120.200 -0.196 0.000 2.216 85 E HA 0.033 4.383 4.350 -0.001 0.000 0.192 85 E C 0.145 176.324 176.600 -0.702 0.000 0.988 85 E CA 1.072 57.183 56.400 -0.481 0.000 0.834 85 E CB -0.344 28.962 29.700 -0.658 0.000 0.772 85 E HN 0.426 nan 8.360 nan 0.000 0.479 86 Y N -2.731 117.560 120.300 -0.015 0.000 2.662 86 Y HA 0.494 5.044 4.550 -0.000 0.000 0.335 86 Y C 1.939 177.838 175.900 -0.003 0.000 1.066 86 Y CA -0.475 57.621 58.100 -0.008 0.000 1.116 86 Y CB 1.122 39.580 38.460 -0.005 0.000 1.308 86 Y HN 0.025 nan 8.280 nan 0.000 0.502 87 D N -0.150 120.361 120.400 0.184 0.000 2.351 87 D HA 0.076 4.716 4.640 -0.001 0.000 0.216 87 D C 0.925 177.276 176.300 0.085 0.000 0.968 87 D CA 1.039 55.099 54.000 0.100 0.000 0.899 87 D CB -0.717 40.134 40.800 0.084 0.000 0.907 87 D HN 0.431 nan 8.370 nan 0.000 0.514 88 V N -2.617 117.361 119.914 0.106 0.000 3.032 88 V HA 0.283 4.402 4.120 -0.001 0.000 0.307 88 V C 0.094 176.220 176.094 0.054 0.000 1.097 88 V CA -0.797 61.552 62.300 0.080 0.000 1.191 88 V CB 0.749 32.624 31.823 0.086 0.000 0.964 88 V HN 0.327 nan 8.190 nan 0.000 0.494 89 K N 2.986 123.415 120.400 0.049 0.000 2.156 89 K HA 0.813 5.133 4.320 -0.001 0.000 0.250 89 K C -1.271 175.352 176.600 0.037 0.000 0.955 89 K CA -0.815 55.496 56.287 0.041 0.000 0.855 89 K CB 2.162 34.688 32.500 0.043 0.000 1.101 89 K HN 0.640 nan 8.250 nan 0.000 0.434 90 V N 3.212 123.150 119.914 0.041 0.000 2.686 90 V HA 0.489 4.609 4.120 -0.001 0.000 0.306 90 V C -0.807 175.338 176.094 0.085 0.000 1.065 90 V CA -0.873 61.455 62.300 0.047 0.000 0.894 90 V CB 1.907 33.737 31.823 0.012 0.000 1.004 90 V HN 0.704 nan 8.190 nan 0.000 0.424 91 I N 3.802 124.428 120.570 0.093 0.000 2.647 91 I HA 0.751 4.921 4.170 -0.001 0.000 0.295 91 I C 0.056 176.257 176.117 0.140 0.000 1.078 91 I CA -0.023 61.345 61.300 0.113 0.000 1.048 91 I CB 2.594 40.640 38.000 0.077 0.000 1.239 91 I HN 0.865 nan 8.210 nan 0.000 0.421 92 T N 1.561 116.216 114.554 0.168 0.000 2.940 92 T HA 0.647 4.997 4.350 -0.001 0.000 0.288 92 T C 0.673 175.440 174.700 0.112 0.000 1.045 92 T CA -0.027 62.179 62.100 0.176 0.000 1.018 92 T CB 1.542 70.570 68.868 0.268 0.000 1.151 92 T HN 1.318 nan 8.240 nan 0.000 0.529 93 G N 0.391 109.240 108.800 0.082 0.000 2.160 93 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.251 93 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.251 93 G C 0.050 175.002 174.900 0.086 0.000 1.008 93 G CA 0.058 45.190 45.100 0.053 0.000 0.724 93 G HN 1.110 nan 8.290 nan 0.000 0.514 94 I N 1.859 122.501 120.570 0.121 0.000 2.826 94 I HA 0.282 4.452 4.170 -0.001 0.000 0.295 94 I C 0.751 177.004 176.117 0.227 0.000 1.213 94 I CA 0.544 61.942 61.300 0.163 0.000 1.436 94 I CB 0.117 38.231 38.000 0.190 0.000 1.348 94 I HN 0.583 nan 8.210 nan 0.000 0.570 95 N N 4.445 123.230 118.700 0.142 0.000 3.038 95 N HA 0.284 5.023 4.740 -0.001 0.000 0.307 95 N C 0.461 176.001 175.510 0.049 0.000 1.441 95 N CA -0.934 52.186 53.050 0.117 0.000 0.772 95 N CB 0.784 39.326 38.487 0.092 0.000 1.651 95 N HN 0.507 nan 8.380 nan 0.000 0.593 96 M N 0.392 120.001 119.600 0.015 0.000 2.086 96 M HA 0.067 4.546 4.480 -0.001 0.000 0.261 96 M C -1.346 174.954 176.300 0.001 0.000 1.067 96 M CA 1.742 57.036 55.300 -0.010 0.000 1.116 96 M CB -1.456 31.130 32.600 -0.024 0.000 1.348 96 M HN 0.516 nan 8.290 nan 0.000 0.407 97 P HA -0.138 nan 4.420 nan 0.000 0.216 97 P C 1.622 178.928 177.300 0.009 0.000 1.150 97 P CA 1.758 64.862 63.100 0.007 0.000 0.837 97 P CB -0.321 31.384 31.700 0.008 0.000 0.786 98 M N -1.822 117.788 119.600 0.017 0.000 2.099 98 M HA -0.126 4.354 4.480 -0.001 0.000 0.262 98 M C 2.080 178.390 176.300 0.017 0.000 1.067 98 M CA 1.536 56.848 55.300 0.019 0.000 1.124 98 M CB -0.972 31.649 32.600 0.034 0.000 1.353 98 M HN -0.082 nan 8.290 nan 0.000 0.410 99 L N -0.022 121.211 121.223 0.017 0.000 2.056 99 L HA -0.096 4.244 4.340 -0.001 0.000 0.207 99 L C 2.200 179.072 176.870 0.003 0.000 1.078 99 L CA 1.419 56.264 54.840 0.008 0.000 0.749 99 L CB -0.421 41.637 42.059 -0.001 0.000 0.901 99 L HN 0.022 nan 8.230 nan 0.000 0.433 100 V N -0.238 119.677 119.914 0.001 0.000 2.287 100 V HA -0.289 3.830 4.120 -0.001 0.000 0.248 100 V C 2.624 178.726 176.094 0.013 0.000 1.053 100 V CA 1.936 64.238 62.300 0.003 0.000 1.027 100 V CB -0.642 31.181 31.823 0.001 0.000 0.646 100 V HN 0.550 nan 8.190 nan 0.000 0.447 101 E N 0.279 120.487 120.200 0.014 0.000 2.106 101 E HA -0.213 4.136 4.350 -0.001 0.000 0.192 101 E C 1.918 178.536 176.600 0.030 0.000 0.984 101 E CA 1.330 57.742 56.400 0.021 0.000 0.806 101 E CB -0.435 29.270 29.700 0.008 0.000 0.750 101 E HN 0.431 nan 8.360 nan 0.000 0.458 102 L N 0.087 121.323 121.223 0.022 0.000 2.017 102 L HA -0.069 4.270 4.340 -0.001 0.000 0.208 102 L C 2.082 178.971 176.870 0.032 0.000 1.073 102 L CA 1.767 56.622 54.840 0.026 0.000 0.745 102 L CB -0.426 41.642 42.059 0.016 0.000 0.894 102 L HN 0.279 nan 8.230 nan 0.000 0.432 103 L N -0.966 120.269 121.223 0.019 0.000 2.240 103 L HA -0.079 4.261 4.340 -0.001 0.000 0.211 103 L C 2.427 179.313 176.870 0.027 0.000 1.106 103 L CA 1.173 56.023 54.840 0.016 0.000 0.793 103 L CB -1.057 41.004 42.059 0.002 0.000 0.927 103 L HN 0.488 nan 8.230 nan 0.000 0.446 104 T N -4.517 110.057 114.554 0.034 0.000 2.857 104 T HA -0.078 4.272 4.350 -0.001 0.000 0.266 104 T C 1.617 176.353 174.700 0.061 0.000 1.048 104 T CA 1.238 63.363 62.100 0.040 0.000 1.139 104 T CB -0.182 68.710 68.868 0.040 0.000 0.874 104 T HN 0.140 nan 8.240 nan 0.000 0.455 105 S N 0.448 116.205 115.700 0.095 0.000 2.568 105 S HA 0.369 4.839 4.470 -0.001 0.000 0.232 105 S C 1.327 176.016 174.600 0.147 0.000 0.975 105 S CA -0.465 57.833 58.200 0.163 0.000 0.949 105 S CB -0.151 63.239 63.200 0.318 0.000 0.829 105 S HN 0.361 nan 8.310 nan 0.000 0.479 106 I N 2.751 123.373 120.570 0.086 0.000 2.335 106 I HA -0.160 4.010 4.170 -0.001 0.000 0.251 106 I C 0.968 177.121 176.117 0.059 0.000 1.129 106 I CA 1.480 62.822 61.300 0.070 0.000 1.402 106 I CB 0.073 38.100 38.000 0.044 0.000 1.069 106 I HN 0.158 nan 8.210 nan 0.000 0.424 107 N N -1.049 117.671 118.700 0.034 0.000 2.214 107 N HA 0.162 4.902 4.740 -0.001 0.000 0.214 107 N C 1.071 176.557 175.510 -0.040 0.000 1.132 107 N CA 0.328 53.382 53.050 0.007 0.000 0.856 107 N CB 1.042 39.532 38.487 0.003 0.000 1.020 107 N HN 0.242 nan 8.380 nan 0.000 0.509 108 V N -0.717 119.152 119.914 -0.075 0.000 3.212 108 V HA 0.208 4.327 4.120 -0.001 0.000 0.244 108 V C -0.193 175.641 176.094 -0.433 0.000 1.151 108 V CA 0.640 62.772 62.300 -0.279 0.000 1.119 108 V CB 0.004 31.591 31.823 -0.393 0.000 0.838 108 V HN 0.021 nan 8.190 nan 0.000 0.470 109 Y N 1.046 121.353 120.300 0.012 0.000 2.509 109 Y HA 0.480 5.030 4.550 -0.001 0.000 0.341 109 Y C 0.258 176.167 175.900 0.015 0.000 1.038 109 Y CA -1.987 56.121 58.100 0.013 0.000 1.089 109 Y CB 0.667 39.134 38.460 0.012 0.000 1.241 109 Y HN 0.162 nan 8.280 nan 0.000 0.468 110 D N -0.325 120.182 120.400 0.178 0.000 2.368 110 D HA -0.016 4.623 4.640 -0.001 0.000 0.240 110 D C 0.498 176.862 176.300 0.106 0.000 1.169 110 D CA 0.058 54.123 54.000 0.109 0.000 0.906 110 D CB 1.359 42.208 40.800 0.082 0.000 1.187 110 D HN 0.627 nan 8.370 nan 0.000 0.435 111 T N 1.473 116.072 114.554 0.076 0.000 2.652 111 T HA -0.177 4.173 4.350 -0.001 0.000 0.267 111 T C 1.901 176.632 174.700 0.050 0.000 1.039 111 T CA 2.228 64.366 62.100 0.063 0.000 1.153 111 T CB -0.520 68.380 68.868 0.054 0.000 0.863 111 T HN 0.562 nan 8.240 nan 0.000 0.428 112 T N 1.472 116.054 114.554 0.046 0.000 2.597 112 T HA -0.192 4.158 4.350 -0.001 0.000 0.267 112 T C 1.929 176.642 174.700 0.022 0.000 1.053 112 T CA 1.828 63.948 62.100 0.034 0.000 1.165 112 T CB -0.414 68.473 68.868 0.033 0.000 0.863 112 T HN 0.559 nan 8.240 nan 0.000 0.427 113 E N 0.113 120.331 120.200 0.029 0.000 2.085 113 E HA -0.162 4.188 4.350 -0.001 0.000 0.194 113 E C 2.192 178.755 176.600 -0.061 0.000 0.994 113 E CA 0.927 57.323 56.400 -0.006 0.000 0.801 113 E CB -0.211 29.512 29.700 0.038 0.000 0.743 113 E HN 0.225 nan 8.360 nan 0.000 0.453 114 L N 0.894 122.108 121.223 -0.014 0.000 2.012 114 L HA -0.190 4.150 4.340 -0.001 0.000 0.210 114 L C 2.130 178.978 176.870 -0.037 0.000 1.073 114 L CA 1.653 56.473 54.840 -0.033 0.000 0.748 114 L CB -0.483 41.610 42.059 0.056 0.000 0.891 114 L HN 0.252 nan 8.230 nan 0.000 0.431 115 L N -1.286 119.933 121.223 -0.007 0.000 2.109 115 L HA -0.157 4.182 4.340 -0.001 0.000 0.207 115 L C 2.535 179.399 176.870 -0.010 0.000 1.086 115 L CA 1.100 55.941 54.840 0.002 0.000 0.760 115 L CB -0.725 41.347 42.059 0.021 0.000 0.910 115 L HN 0.182 nan 8.230 nan 0.000 0.437 116 E N -0.158 120.030 120.200 -0.021 0.000 2.077 116 E HA -0.182 4.168 4.350 -0.001 0.000 0.193 116 E C 1.881 178.451 176.600 -0.048 0.000 0.989 116 E CA 1.247 57.630 56.400 -0.028 0.000 0.800 116 E CB -0.551 29.131 29.700 -0.030 0.000 0.746 116 E HN 0.557 nan 8.360 nan 0.000 0.452 117 N N 0.657 119.306 118.700 -0.085 0.000 2.084 117 N HA -0.085 4.655 4.740 -0.001 0.000 0.190 117 N C 2.075 177.542 175.510 -0.071 0.000 1.030 117 N CA 1.687 54.669 53.050 -0.113 0.000 0.849 117 N CB -0.485 37.870 38.487 -0.220 0.000 1.012 117 N HN 0.620 nan 8.380 nan 0.000 0.423 118 I N -1.948 118.592 120.570 -0.050 0.000 2.617 118 I HA -0.000 4.169 4.170 -0.001 0.000 0.256 118 I C 2.199 178.311 176.117 -0.008 0.000 1.167 118 I CA 0.926 62.212 61.300 -0.023 0.000 1.469 118 I CB -0.284 37.712 38.000 -0.007 0.000 1.098 118 I HN -0.087 nan 8.210 nan 0.000 0.436 119 S N 1.865 117.561 115.700 -0.007 0.000 2.359 119 S HA -0.268 4.202 4.470 -0.001 0.000 0.224 119 S C 2.101 176.697 174.600 -0.007 0.000 1.035 119 S CA 2.190 60.390 58.200 0.000 0.000 1.018 119 S CB -0.292 62.909 63.200 0.001 0.000 0.876 119 S HN 0.528 nan 8.310 nan 0.000 0.448 120 K N 1.206 121.596 120.400 -0.018 0.000 2.057 120 K HA 0.149 4.469 4.320 -0.001 0.000 0.206 120 K C 1.905 178.495 176.600 -0.016 0.000 1.050 120 K CA 1.534 57.809 56.287 -0.019 0.000 0.935 120 K CB -0.722 31.761 32.500 -0.028 0.000 0.715 120 K HN 0.511 nan 8.250 nan 0.000 0.439 121 I N 0.039 120.598 120.570 -0.018 0.000 2.286 121 I HA -0.183 3.986 4.170 -0.001 0.000 0.248 121 I C 2.196 178.311 176.117 -0.003 0.000 1.115 121 I CA 1.397 62.690 61.300 -0.012 0.000 1.392 121 I CB -0.556 37.435 38.000 -0.015 0.000 1.065 121 I HN 0.398 nan 8.210 nan 0.000 0.418 122 G N 0.867 109.668 108.800 0.002 0.000 2.404 122 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.215 122 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.215 122 G C 1.725 176.630 174.900 0.009 0.000 1.174 122 G CA 0.518 45.625 45.100 0.012 0.000 0.780 122 G HN 0.307 nan 8.290 nan 0.000 0.537 123 K N 0.359 120.760 120.400 0.002 0.000 2.026 123 K HA -0.060 4.260 4.320 -0.001 0.000 0.208 123 K C 2.128 178.727 176.600 -0.003 0.000 1.048 123 K CA 1.303 57.589 56.287 -0.002 0.000 0.929 123 K CB -0.144 32.352 32.500 -0.008 0.000 0.713 123 K HN 0.095 nan 8.250 nan 0.000 0.439 124 D N 0.232 120.629 120.400 -0.004 0.000 2.221 124 D HA -0.107 4.533 4.640 -0.001 0.000 0.204 124 D C 1.792 178.091 176.300 -0.002 0.000 0.982 124 D CA 1.168 55.165 54.000 -0.005 0.000 0.857 124 D CB -0.325 40.471 40.800 -0.007 0.000 0.934 124 D HN 0.395 nan 8.370 nan 0.000 0.475 125 G N -0.205 108.595 108.800 0.001 0.000 2.920 125 G HA2 0.050 4.010 3.960 -0.001 0.000 0.208 125 G HA3 0.050 4.010 3.960 -0.001 0.000 0.208 125 G C 0.666 175.569 174.900 0.006 0.000 1.159 125 G CA -0.237 44.865 45.100 0.004 0.000 0.784 125 G HN 0.209 nan 8.290 nan 0.000 0.535 126 I N 1.397 121.970 120.570 0.005 0.000 2.291 126 I HA 0.294 4.463 4.170 -0.001 0.000 0.292 126 I C -0.342 175.776 176.117 0.002 0.000 1.064 126 I CA -0.109 61.194 61.300 0.005 0.000 1.269 126 I CB 0.979 38.982 38.000 0.005 0.000 1.418 126 I HN -0.097 nan 8.210 nan 0.000 0.485 127 K N 5.134 125.535 120.400 0.002 0.000 2.422 127 K HA 0.623 4.943 4.320 -0.001 0.000 0.251 127 K C -1.251 175.349 176.600 0.000 0.000 0.933 127 K CA -0.871 55.416 56.287 -0.000 0.000 0.798 127 K CB 3.205 35.705 32.500 -0.000 0.000 1.238 127 K HN 0.143 nan 8.250 nan 0.000 0.428 128 V N 4.052 123.965 119.914 -0.001 0.000 2.383 128 V HA 0.293 4.413 4.120 -0.001 0.000 0.275 128 V C -0.258 175.836 176.094 -0.001 0.000 1.036 128 V CA -0.747 61.553 62.300 -0.001 0.000 0.889 128 V CB 1.012 32.834 31.823 -0.002 0.000 0.985 128 V HN 0.580 nan 8.190 nan 0.000 0.459 129 I N 4.765 125.335 120.570 -0.001 0.000 2.328 129 I HA 0.473 4.643 4.170 -0.001 0.000 0.287 129 I C 0.353 176.470 176.117 -0.001 0.000 1.012 129 I CA -0.504 60.796 61.300 -0.001 0.000 1.195 129 I CB 1.054 39.054 38.000 -0.001 0.000 1.350 129 I HN 0.555 nan 8.210 nan 0.000 0.464 130 E N 4.203 124.402 120.200 -0.002 0.000 2.250 130 E HA 0.325 4.675 4.350 -0.001 0.000 0.269 130 E C 1.167 177.766 176.600 -0.001 0.000 1.018 130 E CA -0.273 56.126 56.400 -0.002 0.000 0.873 130 E CB 1.320 31.019 29.700 -0.002 0.000 1.134 130 E HN 0.547 nan 8.360 nan 0.000 0.403 131 K N 0.983 121.382 120.400 -0.001 0.000 2.089 131 K HA -0.218 4.101 4.320 -0.001 0.000 0.210 131 K C 2.077 178.676 176.600 -0.001 0.000 1.048 131 K CA 2.371 58.657 56.287 -0.001 0.000 0.926 131 K CB -1.000 31.499 32.500 -0.001 0.000 0.714 131 K HN 0.420 nan 8.250 nan 0.000 0.448 132 S N -0.117 115.582 115.700 -0.002 0.000 2.387 132 S HA -0.138 4.332 4.470 -0.001 0.000 0.230 132 S C 2.506 177.105 174.600 -0.002 0.000 1.035 132 S CA 2.275 60.474 58.200 -0.002 0.000 1.014 132 S CB -0.604 62.595 63.200 -0.002 0.000 0.836 132 S HN 0.888 nan 8.310 nan 0.000 0.466 133 S N 0.982 116.681 115.700 -0.002 0.000 2.496 133 S HA 0.520 4.989 4.470 -0.001 0.000 0.224 133 S C 1.003 175.602 174.600 -0.001 0.000 0.996 133 S CA 0.837 59.036 58.200 -0.001 0.000 0.927 133 S CB -1.045 62.154 63.200 -0.002 0.000 0.774 133 S HN 0.847 nan 8.310 nan 0.000 0.524 134 L N 0.000 121.222 121.223 -0.001 0.000 2.949 134 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 134 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 134 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 134 L HN 0.000 nan 8.230 nan 0.000 0.502