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 1f7o_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIIEGDGILD KRSEDAGYDL LAAKEIHLLP GEVKVIPTGV KLMLPKGYWG DATA SEQUENCE LIIGKSSIGS KGLDVLGGVI DEGYRGEIGV IMINVSRKSI TLMERQKIAQ DATA SEQUENCE LIILPCKHEV LEQGKV 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 0.000 176.256 176.300 -0.073 0.000 1.140 1 M CA 0.000 55.254 55.300 -0.076 0.000 0.988 1 M CB 0.000 32.538 32.600 -0.102 0.000 1.302 2 I N 4.029 124.566 120.570 -0.056 0.000 2.416 2 I HA 0.501 4.671 4.170 0.000 0.000 0.288 2 I C 0.160 176.244 176.117 -0.055 0.000 1.051 2 I CA -0.408 60.863 61.300 -0.048 0.000 1.375 2 I CB 0.205 38.185 38.000 -0.034 0.000 1.407 2 I HN 0.778 nan 8.210 nan 0.000 0.516 3 I N 2.593 123.130 120.570 -0.055 0.000 3.002 3 I HA 0.678 4.848 4.170 0.000 0.000 0.310 3 I C -0.699 175.396 176.117 -0.037 0.000 1.087 3 I CA -0.799 60.469 61.300 -0.054 0.000 1.017 3 I CB 2.821 40.777 38.000 -0.074 0.000 1.226 3 I HN 0.445 nan 8.210 nan 0.000 0.443 4 E N 2.089 122.271 120.200 -0.031 0.000 2.246 4 E HA 0.661 5.012 4.350 0.000 0.000 0.266 4 E C -0.506 176.084 176.600 -0.017 0.000 0.880 4 E CA -0.632 55.755 56.400 -0.023 0.000 0.762 4 E CB 2.132 31.818 29.700 -0.023 0.000 1.180 4 E HN 1.144 nan 8.360 nan 0.000 0.416 5 G N 2.362 111.154 108.800 -0.013 0.000 2.371 5 G HA2 -0.117 3.843 3.960 0.000 0.000 0.663 5 G HA3 -0.117 3.843 3.960 0.000 0.000 0.663 5 G C -0.486 174.410 174.900 -0.006 0.000 1.311 5 G CA -0.638 44.458 45.100 -0.007 0.000 0.985 5 G HN 0.563 nan 8.290 nan 0.000 0.566 6 D N -0.360 120.040 120.400 -0.000 0.000 2.479 6 D HA 0.128 4.768 4.640 0.000 0.000 0.216 6 D C 2.057 178.361 176.300 0.007 0.000 1.110 6 D CA 0.737 54.739 54.000 0.002 0.000 0.841 6 D CB 0.651 41.453 40.800 0.004 0.000 1.040 6 D HN 0.717 nan 8.370 nan 0.000 0.505 7 G N 1.456 110.261 108.800 0.008 0.000 3.094 7 G HA2 0.141 4.101 3.960 0.000 0.000 0.208 7 G HA3 0.141 4.101 3.960 0.000 0.000 0.208 7 G C 0.513 175.423 174.900 0.017 0.000 1.189 7 G CA 0.142 45.251 45.100 0.014 0.000 0.856 7 G HN 0.223 nan 8.290 nan 0.000 0.510 8 I N -0.471 120.106 120.570 0.013 0.000 2.686 8 I HA 0.535 4.705 4.170 0.000 0.000 0.295 8 I C -1.722 174.418 176.117 0.039 0.000 1.114 8 I CA -1.253 60.060 61.300 0.022 0.000 1.038 8 I CB 2.156 40.144 38.000 -0.020 0.000 1.238 8 I HN -0.270 nan 8.210 nan 0.000 0.420 9 L N 5.823 127.097 121.223 0.085 0.000 2.346 9 L HA 0.518 4.859 4.340 0.000 0.000 0.274 9 L C -0.059 176.920 176.870 0.182 0.000 1.007 9 L CA -0.447 54.451 54.840 0.096 0.000 0.818 9 L CB 1.221 43.321 42.059 0.068 0.000 1.284 9 L HN 0.531 nan 8.230 nan 0.000 0.424 10 D N 1.871 122.357 120.400 0.142 0.000 2.390 10 D HA 0.134 4.774 4.640 0.000 0.000 0.236 10 D C 0.053 176.419 176.300 0.109 0.000 1.189 10 D CA 0.422 54.532 54.000 0.183 0.000 0.887 10 D CB 1.037 41.895 40.800 0.095 0.000 1.198 10 D HN 0.530 nan 8.370 nan 0.000 0.444 11 K N 0.089 120.499 120.400 0.018 0.000 2.400 11 K HA 0.526 4.847 4.320 0.000 0.000 0.246 11 K C -0.148 176.381 176.600 -0.117 0.000 0.995 11 K CA -1.051 55.148 56.287 -0.146 0.000 0.840 11 K CB 1.955 34.178 32.500 -0.462 0.000 1.293 11 K HN 0.090 nan 8.250 nan 0.000 0.445 12 R N 0.447 120.882 120.500 -0.109 0.000 2.649 12 R HA 0.064 4.404 4.340 0.000 0.000 0.270 12 R C 1.084 177.321 176.300 -0.104 0.000 1.105 12 R CA 0.181 56.233 56.100 -0.079 0.000 1.193 12 R CB 0.683 30.945 30.300 -0.063 0.000 1.120 12 R HN 1.018 nan 8.270 nan 0.000 0.561 13 S N -0.165 115.491 115.700 -0.073 0.000 2.481 13 S HA -0.106 4.364 4.470 0.000 0.000 0.231 13 S C 1.202 175.757 174.600 -0.075 0.000 0.996 13 S CA 0.759 58.915 58.200 -0.073 0.000 0.942 13 S CB -0.093 63.080 63.200 -0.045 0.000 0.768 13 S HN 0.696 nan 8.310 nan 0.000 0.520 14 E N 0.982 121.141 120.200 -0.069 0.000 2.442 14 E HA 0.066 4.416 4.350 0.000 0.000 0.195 14 E C -0.709 175.844 176.600 -0.078 0.000 1.030 14 E CA 0.053 56.416 56.400 -0.061 0.000 0.869 14 E CB -0.313 29.360 29.700 -0.046 0.000 0.857 14 E HN 0.386 nan 8.360 nan 0.000 0.505 15 D N 1.276 121.610 120.400 -0.110 0.000 2.264 15 D HA 0.264 4.905 4.640 0.000 0.000 0.250 15 D C 0.658 176.856 176.300 -0.170 0.000 1.113 15 D CA 0.077 53.996 54.000 -0.136 0.000 0.871 15 D CB 1.791 42.489 40.800 -0.170 0.000 1.167 15 D HN 0.090 nan 8.370 nan 0.000 0.447 16 A N 2.425 125.164 122.820 -0.134 0.000 1.969 16 A HA 0.263 4.584 4.320 0.000 0.000 0.218 16 A C 1.102 178.578 177.584 -0.181 0.000 1.169 16 A CA 1.398 53.358 52.037 -0.128 0.000 0.635 16 A CB -0.065 18.885 19.000 -0.083 0.000 0.810 16 A HN 0.560 nan 8.150 nan 0.000 0.445 17 G N -3.033 105.641 108.800 -0.211 0.000 2.708 17 G HA2 0.526 4.487 3.960 0.000 0.000 0.289 17 G HA3 0.526 4.487 3.960 0.000 0.000 0.289 17 G C -1.362 173.359 174.900 -0.299 0.000 1.416 17 G CA -0.736 44.224 45.100 -0.232 0.000 0.829 17 G HN 0.070 nan 8.290 nan 0.000 0.480 18 Y N 0.603 120.883 120.300 -0.034 0.000 2.310 18 Y HA 0.328 4.878 4.550 0.001 0.000 0.326 18 Y C 0.619 176.509 175.900 -0.017 0.000 1.151 18 Y CA -0.863 57.222 58.100 -0.025 0.000 1.195 18 Y CB 1.006 39.451 38.460 -0.024 0.000 1.210 18 Y HN 0.257 nan 8.280 nan 0.000 0.483 19 D N 3.293 123.766 120.400 0.121 0.000 2.389 19 D HA 0.229 4.869 4.640 0.000 0.000 0.247 19 D C -0.498 175.849 176.300 0.077 0.000 1.128 19 D CA 0.150 54.194 54.000 0.073 0.000 0.884 19 D CB 1.306 42.132 40.800 0.044 0.000 1.194 19 D HN 0.402 nan 8.370 nan 0.000 0.441 20 L N 2.406 123.662 121.223 0.055 0.000 2.325 20 L HA 0.466 4.807 4.340 0.000 0.000 0.278 20 L C -0.125 176.765 176.870 0.034 0.000 1.023 20 L CA -0.788 54.078 54.840 0.044 0.000 0.811 20 L CB 1.342 43.424 42.059 0.040 0.000 1.249 20 L HN 0.117 nan 8.230 nan 0.000 0.431 21 L N 2.075 123.316 121.223 0.029 0.000 2.342 21 L HA 0.649 4.990 4.340 0.000 0.000 0.271 21 L C 0.218 177.103 176.870 0.024 0.000 1.008 21 L CA -0.849 54.007 54.840 0.025 0.000 0.818 21 L CB 1.858 43.931 42.059 0.023 0.000 1.296 21 L HN 0.636 nan 8.230 nan 0.000 0.427 22 A N 1.355 124.190 122.820 0.024 0.000 2.492 22 A HA 0.451 4.772 4.320 0.000 0.000 0.254 22 A C 1.060 178.658 177.584 0.023 0.000 1.091 22 A CA 0.339 52.391 52.037 0.025 0.000 0.768 22 A CB 0.655 19.671 19.000 0.027 0.000 1.028 22 A HN 0.958 nan 8.150 nan 0.000 0.498 23 A N 2.718 125.551 122.820 0.023 0.000 2.119 23 A HA 0.218 4.538 4.320 0.000 0.000 0.217 23 A C 0.976 178.571 177.584 0.018 0.000 1.153 23 A CA 1.626 53.675 52.037 0.019 0.000 0.692 23 A CB -0.311 18.700 19.000 0.018 0.000 0.799 23 A HN 0.997 nan 8.150 nan 0.000 0.458 24 K N -1.399 119.014 120.400 0.022 0.000 2.614 24 K HA 0.414 4.735 4.320 0.000 0.000 0.293 24 K C -1.047 175.575 176.600 0.036 0.000 1.045 24 K CA -0.793 55.507 56.287 0.022 0.000 0.880 24 K CB 0.559 33.066 32.500 0.012 0.000 1.552 24 K HN -0.050 nan 8.250 nan 0.000 0.404 25 E N 1.639 121.866 120.200 0.045 0.000 2.217 25 E HA 0.162 4.512 4.350 0.000 0.000 0.279 25 E C -0.672 175.994 176.600 0.110 0.000 1.068 25 E CA -0.608 55.846 56.400 0.089 0.000 0.882 25 E CB 0.493 30.264 29.700 0.118 0.000 1.039 25 E HN 0.342 nan 8.360 nan 0.000 0.418 26 I N 4.915 125.571 120.570 0.144 0.000 2.441 26 I HA 0.232 4.403 4.170 0.000 0.000 0.295 26 I C -0.106 176.184 176.117 0.288 0.000 0.994 26 I CA -0.563 60.825 61.300 0.146 0.000 1.144 26 I CB 1.393 39.440 38.000 0.078 0.000 1.314 26 I HN 0.636 nan 8.210 nan 0.000 0.445 27 H N 5.966 125.040 119.070 0.006 0.000 2.476 27 H HA 0.504 5.061 4.556 0.001 0.000 0.328 27 H C -1.023 174.309 175.328 0.006 0.000 1.073 27 H CA -0.943 55.108 56.048 0.006 0.000 1.229 27 H CB 2.151 31.916 29.762 0.005 0.000 1.432 27 H HN 0.247 nan 8.280 nan 0.000 0.477 28 L N 4.605 125.892 121.223 0.107 0.000 2.325 28 L HA 0.166 4.506 4.340 0.000 0.000 0.281 28 L C -0.468 176.428 176.870 0.044 0.000 1.004 28 L CA -0.432 54.445 54.840 0.063 0.000 0.823 28 L CB 1.210 43.292 42.059 0.040 0.000 1.236 28 L HN 0.419 nan 8.230 nan 0.000 0.415 29 L N 4.154 125.402 121.223 0.042 0.000 2.466 29 L HA 0.388 4.729 4.340 0.000 0.000 0.257 29 L C -1.964 174.918 176.870 0.019 0.000 1.189 29 L CA -1.880 52.978 54.840 0.029 0.000 0.813 29 L CB 0.022 42.099 42.059 0.030 0.000 1.118 29 L HN 0.313 nan 8.230 nan 0.000 0.471 30 P HA 0.112 nan 4.420 nan 0.000 0.260 30 P C 0.681 177.987 177.300 0.010 0.000 1.185 30 P CA 0.945 64.050 63.100 0.009 0.000 0.763 30 P CB 0.350 32.054 31.700 0.007 0.000 0.776 31 G N 2.036 110.842 108.800 0.010 0.000 2.176 31 G HA2 -0.274 3.686 3.960 0.000 0.000 0.253 31 G HA3 -0.274 3.686 3.960 0.000 0.000 0.253 31 G C 0.193 175.100 174.900 0.011 0.000 0.979 31 G CA -0.180 44.926 45.100 0.009 0.000 0.641 31 G HN 0.581 nan 8.290 nan 0.000 0.530 32 E N 0.206 120.415 120.200 0.014 0.000 2.331 32 E HA 0.484 4.835 4.350 0.000 0.000 0.272 32 E C 0.100 176.709 176.600 0.016 0.000 1.036 32 E CA -0.500 55.909 56.400 0.016 0.000 0.864 32 E CB 0.990 30.703 29.700 0.021 0.000 1.035 32 E HN 0.172 nan 8.360 nan 0.000 0.408 33 V N 4.752 124.675 119.914 0.014 0.000 2.435 33 V HA 0.433 4.554 4.120 0.000 0.000 0.290 33 V C -0.064 176.039 176.094 0.015 0.000 1.030 33 V CA -0.539 61.769 62.300 0.014 0.000 0.881 33 V CB 1.338 33.167 31.823 0.011 0.000 0.983 33 V HN 0.642 nan 8.190 nan 0.000 0.445 34 K N 2.700 123.110 120.400 0.017 0.000 2.508 34 K HA 0.655 4.976 4.320 0.000 0.000 0.260 34 K C -1.663 174.948 176.600 0.018 0.000 0.949 34 K CA -0.874 55.424 56.287 0.018 0.000 0.834 34 K CB 3.003 35.517 32.500 0.024 0.000 1.365 34 K HN 0.370 nan 8.250 nan 0.000 0.437 35 V N 3.828 123.753 119.914 0.018 0.000 2.348 35 V HA 0.225 4.345 4.120 0.000 0.000 0.270 35 V C -0.020 176.087 176.094 0.022 0.000 1.037 35 V CA -0.762 61.549 62.300 0.019 0.000 0.872 35 V CB 0.673 32.508 31.823 0.020 0.000 1.002 35 V HN 0.522 nan 8.190 nan 0.000 0.464 36 I N 8.415 128.999 120.570 0.023 0.000 2.352 36 I HA 0.325 4.495 4.170 0.000 0.000 0.290 36 I C -1.927 174.206 176.117 0.027 0.000 1.036 36 I CA -2.801 58.514 61.300 0.025 0.000 1.336 36 I CB 1.037 39.052 38.000 0.026 0.000 1.407 36 I HN 0.389 nan 8.210 nan 0.000 0.497 37 P HA 0.207 nan 4.420 nan 0.000 0.284 37 P C 0.396 177.713 177.300 0.029 0.000 1.253 37 P CA -0.155 62.963 63.100 0.030 0.000 0.800 37 P CB 1.398 33.113 31.700 0.025 0.000 0.961 38 T N -2.364 112.209 114.554 0.033 0.000 2.990 38 T HA 0.266 4.616 4.350 0.000 0.000 0.249 38 T C 1.251 175.966 174.700 0.025 0.000 1.039 38 T CA 0.690 62.808 62.100 0.029 0.000 1.036 38 T CB -0.873 68.014 68.868 0.032 0.000 0.994 38 T HN 0.630 nan 8.240 nan 0.000 0.489 39 G N 1.459 110.275 108.800 0.028 0.000 2.221 39 G HA2 -0.114 3.847 3.960 0.000 0.000 0.265 39 G HA3 -0.114 3.847 3.960 0.000 0.000 0.265 39 G C 0.053 174.963 174.900 0.017 0.000 1.041 39 G CA 0.376 45.488 45.100 0.021 0.000 0.807 39 G HN 1.700 nan 8.290 nan 0.000 0.502 40 V N -3.950 115.979 119.914 0.026 0.000 2.735 40 V HA 0.928 5.048 4.120 0.000 0.000 0.310 40 V C -0.282 175.830 176.094 0.030 0.000 1.061 40 V CA -1.603 60.707 62.300 0.017 0.000 0.913 40 V CB 2.070 33.898 31.823 0.008 0.000 1.005 40 V HN 0.273 nan 8.190 nan 0.000 0.428 41 K N 4.203 124.608 120.400 0.008 0.000 2.316 41 K HA 0.803 5.124 4.320 0.000 0.000 0.251 41 K C -1.429 175.168 176.600 -0.004 0.000 0.934 41 K CA -0.698 55.593 56.287 0.006 0.000 0.802 41 K CB 2.588 35.070 32.500 -0.029 0.000 1.171 41 K HN 0.695 nan 8.250 nan 0.000 0.426 42 L N 1.750 122.982 121.223 0.015 0.000 2.333 42 L HA 0.586 4.926 4.340 0.000 0.000 0.263 42 L C -0.546 176.324 176.870 0.000 0.000 1.014 42 L CA -0.932 53.906 54.840 -0.003 0.000 0.820 42 L CB 2.028 44.094 42.059 0.011 0.000 1.352 42 L HN 0.552 nan 8.230 nan 0.000 0.421 43 M N 2.863 122.454 119.600 -0.015 0.000 1.986 43 M HA 0.405 4.885 4.480 0.000 0.000 0.247 43 M C -1.257 175.042 176.300 -0.002 0.000 0.851 43 M CA -0.445 54.852 55.300 -0.005 0.000 0.785 43 M CB 0.603 33.193 32.600 -0.017 0.000 1.554 43 M HN 0.427 nan 8.290 nan 0.000 0.361 44 L N 5.396 126.636 121.223 0.029 0.000 2.514 44 L HA 0.204 4.544 4.340 0.000 0.000 0.280 44 L C -1.645 175.252 176.870 0.045 0.000 1.223 44 L CA -1.262 53.601 54.840 0.038 0.000 0.864 44 L CB -0.059 42.062 42.059 0.103 0.000 1.118 44 L HN 0.415 nan 8.230 nan 0.000 0.494 45 P HA 0.065 nan 4.420 nan 0.000 0.272 45 P C -1.063 176.345 177.300 0.180 0.000 1.223 45 P CA -0.479 62.640 63.100 0.031 0.000 0.784 45 P CB 0.457 32.086 31.700 -0.119 0.000 0.923 46 K N 0.933 121.430 120.400 0.162 0.000 2.524 46 K HA 0.238 4.558 4.320 0.000 0.000 0.279 46 K C 1.360 178.125 176.600 0.275 0.000 0.993 46 K CA 1.004 57.395 56.287 0.174 0.000 1.030 46 K CB -0.701 31.867 32.500 0.114 0.000 0.891 46 K HN 0.833 nan 8.250 nan 0.000 0.488 47 G N 1.310 110.211 108.800 0.168 0.000 2.159 47 G HA2 -0.280 3.680 3.960 0.000 0.000 0.256 47 G HA3 -0.280 3.680 3.960 0.000 0.000 0.256 47 G C -0.762 174.080 174.900 -0.097 0.000 0.977 47 G CA 0.027 45.148 45.100 0.034 0.000 0.652 47 G HN 0.503 nan 8.290 nan 0.000 0.531 48 Y N -0.497 119.879 120.300 0.126 0.000 2.545 48 Y HA 0.743 5.293 4.550 0.000 0.000 0.348 48 Y C 0.423 176.455 175.900 0.219 0.000 1.002 48 Y CA -1.329 56.854 58.100 0.138 0.000 1.039 48 Y CB 1.136 39.614 38.460 0.029 0.000 1.271 48 Y HN 0.356 nan 8.280 nan 0.000 0.467 49 W N -0.184 121.223 121.300 0.178 0.000 3.021 49 W HA 0.890 5.550 4.660 -0.000 0.000 0.337 49 W C -1.038 175.545 176.519 0.107 0.000 1.171 49 W CA -1.980 55.430 57.345 0.109 0.000 1.060 49 W CB 1.284 30.779 29.460 0.059 0.000 1.472 49 W HN 0.797 nan 8.180 nan 0.000 0.594 50 G N 1.641 110.576 108.800 0.225 0.000 2.478 50 G HA2 0.514 4.474 3.960 0.000 0.000 0.317 50 G HA3 0.514 4.474 3.960 0.000 0.000 0.317 50 G C -2.201 172.732 174.900 0.056 0.000 1.259 50 G CA -0.787 44.308 45.100 -0.008 0.000 0.933 50 G HN 0.437 nan 8.290 nan 0.000 0.478 51 L N 3.883 124.982 121.223 -0.206 0.000 2.282 51 L HA 0.600 4.941 4.340 0.000 0.000 0.288 51 L C -0.637 176.245 176.870 0.020 0.000 1.033 51 L CA -0.912 53.911 54.840 -0.028 0.000 0.807 51 L CB 1.045 42.969 42.059 -0.226 0.000 1.209 51 L HN 0.299 nan 8.230 nan 0.000 0.423 52 I N 6.949 127.564 120.570 0.076 0.000 2.321 52 I HA 0.372 4.542 4.170 0.000 0.000 0.291 52 I C -0.175 175.969 176.117 0.046 0.000 0.998 52 I CA -0.275 61.053 61.300 0.048 0.000 1.227 52 I CB 1.154 39.179 38.000 0.042 0.000 1.368 52 I HN 0.582 nan 8.210 nan 0.000 0.466 53 I N 4.690 125.279 120.570 0.032 0.000 2.436 53 I HA 0.378 4.549 4.170 0.000 0.000 0.289 53 I C 0.818 176.948 176.117 0.022 0.000 1.010 53 I CA -0.603 60.713 61.300 0.028 0.000 1.098 53 I CB 2.170 40.182 38.000 0.020 0.000 1.266 53 I HN 0.627 nan 8.210 nan 0.000 0.434 54 G N 4.356 113.169 108.800 0.021 0.000 2.554 54 G HA2 0.144 4.104 3.960 0.000 0.000 0.238 54 G HA3 0.144 4.104 3.960 0.000 0.000 0.238 54 G C -0.240 174.668 174.900 0.014 0.000 1.259 54 G CA -0.296 44.815 45.100 0.018 0.000 0.843 54 G HN 0.471 nan 8.290 nan 0.000 0.582 55 K N 0.280 120.688 120.400 0.013 0.000 2.322 55 K HA 0.204 4.524 4.320 0.000 0.000 0.283 55 K C 1.764 178.369 176.600 0.008 0.000 1.042 55 K CA 0.493 56.785 56.287 0.010 0.000 0.958 55 K CB 1.109 33.615 32.500 0.010 0.000 0.984 55 K HN 0.508 nan 8.250 nan 0.000 0.473 56 S N 1.408 117.112 115.700 0.006 0.000 2.374 56 S HA -0.258 4.212 4.470 0.000 0.000 0.227 56 S C 1.772 176.374 174.600 0.005 0.000 1.037 56 S CA 1.751 59.954 58.200 0.005 0.000 1.024 56 S CB -0.697 62.505 63.200 0.003 0.000 0.861 56 S HN 0.657 nan 8.310 nan 0.000 0.456 57 S N 3.745 119.448 115.700 0.004 0.000 2.374 57 S HA -0.177 4.293 4.470 0.000 0.000 0.227 57 S C 2.092 176.695 174.600 0.004 0.000 1.037 57 S CA 1.483 59.685 58.200 0.003 0.000 1.024 57 S CB -1.268 61.934 63.200 0.003 0.000 0.861 57 S HN 0.906 nan 8.310 nan 0.000 0.456 58 I N -0.181 120.392 120.570 0.006 0.000 2.500 58 I HA 0.256 4.426 4.170 0.000 0.000 0.252 58 I C 2.363 178.484 176.117 0.007 0.000 1.142 58 I CA 1.076 62.380 61.300 0.007 0.000 1.451 58 I CB -1.080 36.925 38.000 0.010 0.000 1.093 58 I HN 0.305 nan 8.210 nan 0.000 0.430 59 G N 1.023 109.827 108.800 0.007 0.000 2.471 59 G HA2 -0.145 3.815 3.960 0.000 0.000 0.219 59 G HA3 -0.145 3.815 3.960 0.000 0.000 0.219 59 G C 1.548 176.451 174.900 0.005 0.000 1.125 59 G CA 0.850 45.955 45.100 0.007 0.000 0.775 59 G HN 0.505 nan 8.290 nan 0.000 0.548 60 S N 0.137 115.840 115.700 0.004 0.000 2.496 60 S HA 0.055 4.526 4.470 0.000 0.000 0.224 60 S C 1.568 176.169 174.600 0.002 0.000 0.996 60 S CA 0.425 58.627 58.200 0.003 0.000 0.927 60 S CB 0.136 63.337 63.200 0.002 0.000 0.774 60 S HN 0.386 nan 8.310 nan 0.000 0.524 61 K N 1.148 121.549 120.400 0.002 0.000 2.596 61 K HA 0.308 4.628 4.320 0.000 0.000 0.211 61 K C 0.905 177.505 176.600 0.001 0.000 1.046 61 K CA 0.211 56.499 56.287 0.001 0.000 1.202 61 K CB 0.124 32.624 32.500 0.000 0.000 0.925 61 K HN 0.353 nan 8.250 nan 0.000 0.486 62 G N 1.005 109.806 108.800 0.002 0.000 2.157 62 G HA2 -0.247 3.713 3.960 0.000 0.000 0.248 62 G HA3 -0.247 3.713 3.960 0.000 0.000 0.248 62 G C -0.125 174.777 174.900 0.004 0.000 0.979 62 G CA -0.314 44.787 45.100 0.002 0.000 0.650 62 G HN 0.238 nan 8.290 nan 0.000 0.529 63 L N 0.588 121.814 121.223 0.006 0.000 2.362 63 L HA 0.580 4.920 4.340 0.000 0.000 0.275 63 L C -0.773 176.102 176.870 0.009 0.000 0.998 63 L CA -1.039 53.806 54.840 0.008 0.000 0.820 63 L CB 1.957 44.022 42.059 0.010 0.000 1.270 63 L HN 0.112 nan 8.230 nan 0.000 0.415 64 D N 2.496 122.901 120.400 0.010 0.000 2.359 64 D HA 0.326 4.967 4.640 0.000 0.000 0.230 64 D C -0.789 175.518 176.300 0.012 0.000 1.118 64 D CA -0.247 53.758 54.000 0.010 0.000 0.844 64 D CB 1.526 42.331 40.800 0.009 0.000 1.059 64 D HN 0.085 nan 8.370 nan 0.000 0.493 65 V N 5.508 125.430 119.914 0.013 0.000 2.368 65 V HA 0.216 4.336 4.120 0.000 0.000 0.266 65 V C 0.604 176.707 176.094 0.016 0.000 1.045 65 V CA -0.780 61.529 62.300 0.015 0.000 0.899 65 V CB 0.705 32.537 31.823 0.016 0.000 1.006 65 V HN 0.482 nan 8.190 nan 0.000 0.470 66 L N 4.358 125.590 121.223 0.015 0.000 2.416 66 L HA 0.405 4.745 4.340 0.000 0.000 0.272 66 L C 1.277 178.159 176.870 0.020 0.000 1.161 66 L CA 0.044 54.893 54.840 0.015 0.000 0.845 66 L CB 0.372 42.437 42.059 0.010 0.000 1.119 66 L HN 0.769 nan 8.230 nan 0.000 0.464 67 G N 1.814 110.630 108.800 0.026 0.000 2.380 67 G HA2 0.416 4.376 3.960 0.000 0.000 0.242 67 G HA3 0.416 4.376 3.960 0.000 0.000 0.242 67 G C 0.111 175.035 174.900 0.040 0.000 1.298 67 G CA 0.036 45.160 45.100 0.041 0.000 0.878 67 G HN 0.807 nan 8.290 nan 0.000 0.542 68 G N -1.003 107.828 108.800 0.053 0.000 2.569 68 G HA2 0.586 4.546 3.960 0.000 0.000 0.300 68 G HA3 0.586 4.546 3.960 0.000 0.000 0.300 68 G C -1.391 173.565 174.900 0.094 0.000 1.269 68 G CA -0.542 44.581 45.100 0.039 0.000 0.959 68 G HN 0.819 nan 8.290 nan 0.000 0.478 69 V N 1.758 121.707 119.914 0.058 0.000 2.483 69 V HA 0.386 4.506 4.120 0.000 0.000 0.297 69 V C -0.701 175.420 176.094 0.046 0.000 1.027 69 V CA -0.802 61.578 62.300 0.133 0.000 0.855 69 V CB 1.563 33.388 31.823 0.003 0.000 0.995 69 V HN 0.552 nan 8.190 nan 0.000 0.424 70 I N 3.839 124.494 120.570 0.142 0.000 2.307 70 I HA 0.381 4.552 4.170 0.000 0.000 0.289 70 I C 0.217 176.437 176.117 0.172 0.000 1.021 70 I CA -0.385 60.929 61.300 0.023 0.000 1.224 70 I CB 1.239 39.269 38.000 0.050 0.000 1.376 70 I HN 0.561 nan 8.210 nan 0.000 0.470 71 D N 5.253 125.722 120.400 0.115 0.000 2.341 71 D HA 0.003 4.643 4.640 0.000 0.000 0.245 71 D C 1.188 177.614 176.300 0.210 0.000 1.106 71 D CA -0.109 53.987 54.000 0.159 0.000 0.905 71 D CB 1.750 42.610 40.800 0.099 0.000 1.202 71 D HN 0.553 nan 8.370 nan 0.000 0.426 72 E N 1.831 122.145 120.200 0.191 0.000 2.114 72 E HA -0.205 4.145 4.350 0.000 0.000 0.199 72 E C 1.595 178.272 176.600 0.129 0.000 1.008 72 E CA 1.442 57.942 56.400 0.167 0.000 0.810 72 E CB -0.136 29.647 29.700 0.138 0.000 0.739 72 E HN 0.627 nan 8.360 nan 0.000 0.456 73 G N -0.596 108.270 108.800 0.109 0.000 2.920 73 G HA2 -0.162 3.799 3.960 0.000 0.000 0.208 73 G HA3 -0.162 3.799 3.960 0.000 0.000 0.208 73 G C 0.157 175.117 174.900 0.100 0.000 1.159 73 G CA -0.268 44.879 45.100 0.078 0.000 0.784 73 G HN 0.311 nan 8.290 nan 0.000 0.535 74 Y N 0.644 120.961 120.300 0.030 0.000 2.436 74 Y HA 0.447 4.997 4.550 0.001 0.000 0.336 74 Y C 1.347 177.259 175.900 0.020 0.000 1.049 74 Y CA -0.529 57.586 58.100 0.025 0.000 1.294 74 Y CB 0.902 39.384 38.460 0.037 0.000 1.179 74 Y HN -0.029 nan 8.280 nan 0.000 0.520 75 R N 3.400 123.569 120.500 -0.552 0.000 2.476 75 R HA 0.310 4.650 4.340 0.000 0.000 0.276 75 R C 0.698 176.663 176.300 -0.560 0.000 0.941 75 R CA 0.285 56.144 56.100 -0.402 0.000 1.088 75 R CB 0.283 30.457 30.300 -0.210 0.000 1.216 75 R HN 0.880 nan 8.270 nan 0.000 0.533 76 G N -0.310 107.789 108.800 -1.169 0.000 2.570 76 G HA2 -0.007 3.953 3.960 0.000 0.000 0.276 76 G HA3 -0.007 3.953 3.960 0.000 0.000 0.276 76 G C -0.899 173.877 174.900 -0.207 0.000 1.346 76 G CA -0.467 44.246 45.100 -0.644 0.000 1.034 76 G HN 0.252 nan 8.290 nan 0.000 0.512 77 E N -0.628 119.591 120.200 0.031 0.000 2.289 77 E HA 0.160 4.511 4.350 0.000 0.000 0.278 77 E C 0.015 176.756 176.600 0.236 0.000 1.032 77 E CA -0.398 56.068 56.400 0.110 0.000 0.854 77 E CB 0.573 30.310 29.700 0.061 0.000 1.046 77 E HN 0.226 nan 8.360 nan 0.000 0.409 78 I N 3.559 124.248 120.570 0.198 0.000 2.618 78 I HA 0.140 4.310 4.170 0.000 0.000 0.284 78 I C 0.759 176.925 176.117 0.081 0.000 1.146 78 I CA 0.382 61.770 61.300 0.148 0.000 1.425 78 I CB 0.781 38.839 38.000 0.097 0.000 1.383 78 I HN 0.510 nan 8.210 nan 0.000 0.562 79 G N 5.257 114.086 108.800 0.049 0.000 2.524 79 G HA2 0.630 4.590 3.960 0.000 0.000 0.310 79 G HA3 0.630 4.590 3.960 0.000 0.000 0.310 79 G C -1.331 173.577 174.900 0.012 0.000 1.279 79 G CA -0.376 44.744 45.100 0.033 0.000 0.974 79 G HN 0.339 nan 8.290 nan 0.000 0.484 80 V N 2.340 122.264 119.914 0.016 0.000 2.448 80 V HA 0.414 4.534 4.120 0.000 0.000 0.295 80 V C 0.011 176.113 176.094 0.013 0.000 1.025 80 V CA -0.614 61.694 62.300 0.013 0.000 0.859 80 V CB 1.439 33.273 31.823 0.018 0.000 0.988 80 V HN 0.612 nan 8.190 nan 0.000 0.431 81 I N 5.869 126.444 120.570 0.009 0.000 2.365 81 I HA 0.490 4.660 4.170 0.000 0.000 0.291 81 I C -0.016 176.109 176.117 0.013 0.000 1.004 81 I CA 0.075 61.381 61.300 0.010 0.000 1.311 81 I CB 1.052 39.056 38.000 0.006 0.000 1.401 81 I HN 0.450 nan 8.210 nan 0.000 0.491 82 M N 6.694 126.302 119.600 0.014 0.000 2.593 82 M HA 0.596 5.077 4.480 0.000 0.000 0.290 82 M C -1.092 175.216 176.300 0.014 0.000 1.244 82 M CA -0.616 54.692 55.300 0.015 0.000 0.857 82 M CB 3.171 35.781 32.600 0.017 0.000 1.738 82 M HN 0.352 nan 8.290 nan 0.000 0.461 83 I N 1.579 122.157 120.570 0.013 0.000 2.466 83 I HA 0.288 4.458 4.170 0.000 0.000 0.289 83 I C -0.443 175.681 176.117 0.012 0.000 1.026 83 I CA -0.822 60.485 61.300 0.012 0.000 1.078 83 I CB 1.891 39.897 38.000 0.010 0.000 1.249 83 I HN 0.613 nan 8.210 nan 0.000 0.429 84 N N 6.042 124.749 118.700 0.012 0.000 2.399 84 N HA 0.079 4.820 4.740 0.000 0.000 0.259 84 N C 0.367 175.882 175.510 0.008 0.000 1.160 84 N CA -0.166 52.890 53.050 0.011 0.000 0.946 84 N CB 1.284 39.779 38.487 0.012 0.000 1.156 84 N HN 0.517 nan 8.380 nan 0.000 0.489 85 V N 1.236 121.154 119.914 0.007 0.000 3.421 85 V HA 0.239 4.359 4.120 0.000 0.000 0.316 85 V C 0.802 176.899 176.094 0.004 0.000 1.347 85 V CA -0.296 62.007 62.300 0.006 0.000 1.183 85 V CB -1.325 30.501 31.823 0.005 0.000 1.092 85 V HN 0.549 nan 8.190 nan 0.000 0.433 86 S N 0.349 116.051 115.700 0.004 0.000 2.747 86 S HA 0.577 5.048 4.470 0.000 0.000 0.300 86 S C 0.610 175.211 174.600 0.002 0.000 1.121 86 S CA -0.968 57.233 58.200 0.002 0.000 0.995 86 S CB 1.804 65.004 63.200 0.000 0.000 1.113 86 S HN 0.278 nan 8.310 nan 0.000 0.547 87 R N 0.785 121.285 120.500 0.001 0.000 2.334 87 R HA 0.252 4.592 4.340 0.000 0.000 0.220 87 R C 0.106 176.406 176.300 -0.000 0.000 0.917 87 R CA 0.103 56.203 56.100 0.001 0.000 1.073 87 R CB -0.978 29.322 30.300 0.000 0.000 1.056 87 R HN 0.816 nan 8.270 nan 0.000 0.506 88 K N -1.279 119.120 120.400 -0.002 0.000 2.444 88 K HA 0.376 4.697 4.320 0.000 0.000 0.252 88 K C -0.620 175.976 176.600 -0.006 0.000 0.993 88 K CA -0.682 55.602 56.287 -0.005 0.000 0.847 88 K CB 1.703 34.198 32.500 -0.009 0.000 1.340 88 K HN -0.221 nan 8.250 nan 0.000 0.446 89 S N 1.094 116.787 115.700 -0.011 0.000 2.564 89 S HA 0.344 4.815 4.470 0.000 0.000 0.278 89 S C -0.218 174.364 174.600 -0.030 0.000 1.333 89 S CA -0.553 57.638 58.200 -0.015 0.000 1.048 89 S CB -0.154 63.033 63.200 -0.021 0.000 0.900 89 S HN 0.468 nan 8.310 nan 0.000 0.505 90 I N 3.345 123.900 120.570 -0.026 0.000 2.498 90 I HA 0.283 4.453 4.170 0.000 0.000 0.290 90 I C -0.291 175.800 176.117 -0.042 0.000 1.032 90 I CA -0.533 60.748 61.300 -0.032 0.000 1.073 90 I CB 2.443 40.436 38.000 -0.011 0.000 1.251 90 I HN 0.447 nan 8.210 nan 0.000 0.426 91 T N 6.508 121.018 114.554 -0.073 0.000 2.794 91 T HA 0.529 4.879 4.350 0.000 0.000 0.280 91 T C -0.548 174.143 174.700 -0.014 0.000 0.987 91 T CA -0.410 61.642 62.100 -0.080 0.000 0.993 91 T CB 1.299 70.043 68.868 -0.207 0.000 0.939 91 T HN 0.094 nan 8.240 nan 0.000 0.449 92 L N 3.690 124.933 121.223 0.033 0.000 2.309 92 L HA 0.579 4.919 4.340 0.000 0.000 0.282 92 L C -0.028 176.870 176.870 0.047 0.000 1.036 92 L CA -0.282 54.578 54.840 0.034 0.000 0.806 92 L CB 1.289 43.371 42.059 0.038 0.000 1.220 92 L HN 0.653 nan 8.230 nan 0.000 0.429 93 M N 1.863 121.482 119.600 0.032 0.000 2.444 93 M HA 0.322 4.802 4.480 0.000 0.000 0.319 93 M C 0.238 176.558 176.300 0.033 0.000 1.183 93 M CA -0.558 54.763 55.300 0.035 0.000 1.032 93 M CB 1.168 33.782 32.600 0.023 0.000 1.569 93 M HN 0.512 nan 8.290 nan 0.000 0.468 94 E N 1.422 121.642 120.200 0.033 0.000 2.442 94 E HA -0.042 4.308 4.350 0.000 0.000 0.262 94 E C -0.069 176.544 176.600 0.021 0.000 1.004 94 E CA 0.324 56.740 56.400 0.027 0.000 0.928 94 E CB 0.437 30.152 29.700 0.024 0.000 0.937 94 E HN 0.582 nan 8.360 nan 0.000 0.446 95 R N 1.194 121.706 120.500 0.020 0.000 3.954 95 R HA -0.227 4.114 4.340 0.000 0.000 0.422 95 R C -0.073 176.237 176.300 0.018 0.000 1.091 95 R CA 1.087 57.197 56.100 0.018 0.000 1.168 95 R CB -1.750 28.560 30.300 0.015 0.000 1.752 95 R HN 0.773 nan 8.270 nan 0.000 0.547 96 Q N 1.935 121.747 119.800 0.019 0.000 2.327 96 Q HA 0.164 4.504 4.340 0.000 0.000 0.254 96 Q C -0.451 175.560 176.000 0.018 0.000 0.952 96 Q CA 0.026 55.839 55.803 0.017 0.000 0.884 96 Q CB 0.719 29.467 28.738 0.017 0.000 1.224 96 Q HN 0.021 nan 8.270 nan 0.000 0.422 97 K N 4.743 125.152 120.400 0.016 0.000 2.383 97 K HA 0.089 4.410 4.320 0.000 0.000 0.286 97 K C 0.722 177.332 176.600 0.018 0.000 1.051 97 K CA 0.086 56.383 56.287 0.018 0.000 0.974 97 K CB 0.351 32.861 32.500 0.016 0.000 0.968 97 K HN 0.608 nan 8.250 nan 0.000 0.475 98 I N -1.292 119.290 120.570 0.021 0.000 4.139 98 I HA 0.329 4.499 4.170 0.000 0.000 0.320 98 I C 0.504 176.633 176.117 0.020 0.000 1.290 98 I CA -0.249 61.063 61.300 0.020 0.000 1.253 98 I CB 0.655 38.668 38.000 0.022 0.000 1.122 98 I HN 0.436 nan 8.210 nan 0.000 0.421 99 A N 0.576 123.410 122.820 0.023 0.000 2.467 99 A HA 0.680 5.001 4.320 0.000 0.000 0.301 99 A C -1.612 175.990 177.584 0.030 0.000 1.126 99 A CA -0.587 51.464 52.037 0.024 0.000 0.632 99 A CB 1.191 20.206 19.000 0.026 0.000 1.331 99 A HN 0.235 nan 8.150 nan 0.000 0.482 100 Q N -0.812 119.006 119.800 0.030 0.000 2.387 100 Q HA 0.629 4.970 4.340 0.000 0.000 0.273 100 Q C -1.791 174.238 176.000 0.048 0.000 1.089 100 Q CA -0.862 54.964 55.803 0.038 0.000 0.824 100 Q CB 2.684 31.430 28.738 0.014 0.000 1.367 100 Q HN 0.667 nan 8.270 nan 0.000 0.443 101 L N 2.920 124.196 121.223 0.087 0.000 2.316 101 L HA 0.537 4.878 4.340 0.000 0.000 0.280 101 L C -1.623 175.313 176.870 0.109 0.000 1.006 101 L CA -0.048 54.845 54.840 0.088 0.000 0.836 101 L CB 0.939 43.056 42.059 0.097 0.000 1.221 101 L HN 0.539 nan 8.230 nan 0.000 0.418 102 I N 5.682 126.252 120.570 -0.000 0.000 2.377 102 I HA 0.387 4.557 4.170 0.000 0.000 0.293 102 I C -0.421 175.609 176.117 -0.145 0.000 0.987 102 I CA -0.671 60.598 61.300 -0.053 0.000 1.185 102 I CB 1.643 39.580 38.000 -0.104 0.000 1.341 102 I HN 0.399 nan 8.210 nan 0.000 0.455 103 I N 7.390 127.909 120.570 -0.084 0.000 2.315 103 I HA 0.412 4.582 4.170 0.000 0.000 0.291 103 I C -0.126 175.904 176.117 -0.145 0.000 1.006 103 I CA -0.186 61.042 61.300 -0.120 0.000 1.265 103 I CB 0.595 38.572 38.000 -0.039 0.000 1.387 103 I HN 0.399 nan 8.210 nan 0.000 0.475 104 L N 7.953 128.975 121.223 -0.335 0.000 2.371 104 L HA 0.568 4.909 4.340 0.000 0.000 0.262 104 L C -2.398 174.395 176.870 -0.127 0.000 1.006 104 L CA -1.830 52.844 54.840 -0.277 0.000 0.818 104 L CB 3.033 44.733 42.059 -0.597 0.000 1.354 104 L HN 0.327 nan 8.230 nan 0.000 0.415 105 P HA 0.061 nan 4.420 nan 0.000 0.274 105 P C -1.163 176.224 177.300 0.144 0.000 1.231 105 P CA -0.346 62.590 63.100 -0.273 0.000 0.790 105 P CB 1.611 33.145 31.700 -0.277 0.000 0.951 106 C N 3.442 122.805 119.300 0.105 0.000 2.507 106 C HA 0.616 5.076 4.460 0.000 0.000 0.319 106 C C -0.279 174.743 174.990 0.053 0.000 1.208 106 C CA -0.450 58.679 59.018 0.186 0.000 1.619 106 C CB 0.780 28.648 27.740 0.214 0.000 2.230 106 C HN 0.569 nan 8.230 nan 0.000 0.492 107 K N 3.726 124.151 120.400 0.042 0.000 2.235 107 K HA 0.437 4.758 4.320 0.000 0.000 0.266 107 K C -0.701 175.937 176.600 0.063 0.000 0.980 107 K CA -0.055 56.253 56.287 0.034 0.000 0.849 107 K CB 0.337 32.845 32.500 0.012 0.000 1.098 107 K HN 0.906 nan 8.250 nan 0.000 0.445 108 H N 3.664 122.718 119.070 -0.027 0.000 2.505 108 H HA 0.440 4.996 4.556 0.000 0.000 0.338 108 H C -1.099 174.217 175.328 -0.021 0.000 1.057 108 H CA -0.422 55.610 56.048 -0.027 0.000 1.202 108 H CB 1.149 30.899 29.762 -0.020 0.000 1.466 108 H HN 0.756 nan 8.280 nan 0.000 0.499 109 E N 3.294 123.136 120.200 -0.596 0.000 2.392 109 E HA 0.184 4.534 4.350 0.000 0.000 0.279 109 E C -0.937 175.413 176.600 -0.417 0.000 0.964 109 E CA -0.953 55.193 56.400 -0.424 0.000 0.777 109 E CB 3.143 32.728 29.700 -0.191 0.000 1.249 109 E HN 0.260 nan 8.360 nan 0.000 0.449 110 V N 2.183 121.936 119.914 -0.268 0.000 2.811 110 V HA 0.064 4.184 4.120 0.000 0.000 0.302 110 V C -0.065 175.963 176.094 -0.111 0.000 1.063 110 V CA -0.277 61.928 62.300 -0.159 0.000 1.088 110 V CB 0.448 32.218 31.823 -0.089 0.000 0.982 110 V HN 0.443 nan 8.190 nan 0.000 0.485 111 L N 4.652 125.828 121.223 -0.078 0.000 2.290 111 L HA 0.401 4.742 4.340 0.000 0.000 0.284 111 L C 0.299 177.144 176.870 -0.042 0.000 1.078 111 L CA 0.309 55.114 54.840 -0.057 0.000 0.815 111 L CB 0.764 42.796 42.059 -0.045 0.000 1.162 111 L HN 0.673 nan 8.230 nan 0.000 0.435 112 E N 2.790 122.967 120.200 -0.037 0.000 2.191 112 E HA 0.231 4.582 4.350 0.000 0.000 0.263 112 E C -0.960 175.626 176.600 -0.022 0.000 0.881 112 E CA -0.977 55.406 56.400 -0.028 0.000 0.757 112 E CB 1.927 31.610 29.700 -0.027 0.000 1.147 112 E HN 0.330 nan 8.360 nan 0.000 0.414 113 Q N 1.693 121.482 119.800 -0.018 0.000 2.274 113 Q HA 0.311 4.651 4.340 0.000 0.000 0.280 113 Q C -0.226 175.766 176.000 -0.014 0.000 1.047 113 Q CA 0.635 56.429 55.803 -0.015 0.000 0.907 113 Q CB 0.783 29.513 28.738 -0.013 0.000 1.171 113 Q HN 0.733 nan 8.270 nan 0.000 0.381 114 G N 2.411 111.203 108.800 -0.013 0.000 2.793 114 G HA2 0.504 4.465 3.960 0.000 0.000 0.248 114 G HA3 0.504 4.465 3.960 0.000 0.000 0.248 114 G C -1.599 173.295 174.900 -0.010 0.000 1.198 114 G CA -0.729 44.364 45.100 -0.012 0.000 0.865 114 G HN 0.444 nan 8.290 nan 0.000 0.534 115 K N 0.591 120.986 120.400 -0.010 0.000 2.463 115 K HA 0.605 4.925 4.320 0.000 0.000 0.255 115 K C -0.055 176.540 176.600 -0.009 0.000 0.942 115 K CA -0.577 55.705 56.287 -0.008 0.000 0.814 115 K CB 1.364 33.859 32.500 -0.007 0.000 1.122 115 K HN 0.828 nan 8.250 nan 0.000 0.425 116 V N 0.000 119.909 119.914 -0.009 0.000 2.409 116 V HA 0.000 4.120 4.120 0.000 0.000 0.244 116 V CA 0.000 62.295 62.300 -0.008 0.000 1.235 116 V CB 0.000 31.817 31.823 -0.009 0.000 1.184 116 V HN 0.000 nan 8.190 nan 0.000 0.556