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 1lts_1_H DATA FIRST_RESID 1 DATA SEQUENCE APQTITELcS EYRNTQIYTI NDKILSYTES MAGKREMVII TFKSGETFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MKN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.592 177.584 0.013 0.000 1.274 1 A CA 0.000 52.046 52.037 0.016 0.000 0.836 1 A CB 0.000 19.012 19.000 0.020 0.000 0.831 2 P HA 0.315 nan 4.420 nan 0.000 0.270 2 P C -0.413 176.894 177.300 0.011 0.000 1.223 2 P CA 0.120 63.229 63.100 0.014 0.000 0.785 2 P CB 0.776 32.492 31.700 0.025 0.000 0.923 3 Q N -0.575 119.228 119.800 0.005 0.000 2.246 3 Q HA 0.118 4.460 4.340 0.003 0.000 0.222 3 Q C 0.363 176.362 176.000 -0.002 0.000 0.851 3 Q CA 0.299 56.103 55.803 0.002 0.000 0.945 3 Q CB 0.767 29.504 28.738 -0.000 0.000 1.122 3 Q HN 0.732 nan 8.270 nan 0.000 0.508 4 T N -3.722 110.830 114.554 -0.004 0.000 2.841 4 T HA 0.369 4.721 4.350 0.003 0.000 0.296 4 T C 0.588 175.279 174.700 -0.014 0.000 1.166 4 T CA -0.794 61.300 62.100 -0.011 0.000 1.007 4 T CB 0.941 69.801 68.868 -0.013 0.000 1.253 4 T HN 0.052 nan 8.240 nan 0.000 0.511 5 I N 0.997 121.552 120.570 -0.025 0.000 2.493 5 I HA -0.129 4.042 4.170 0.003 0.000 0.254 5 I C 2.368 178.462 176.117 -0.038 0.000 1.160 5 I CA 1.944 63.221 61.300 -0.038 0.000 1.445 5 I CB -0.136 37.831 38.000 -0.055 0.000 1.086 5 I HN 0.975 nan 8.210 nan 0.000 0.433 6 T N -2.626 111.909 114.554 -0.031 0.000 2.896 6 T HA -0.067 4.285 4.350 0.003 0.000 0.263 6 T C 1.627 176.317 174.700 -0.016 0.000 1.050 6 T CA 0.889 62.970 62.100 -0.031 0.000 1.140 6 T CB -0.365 68.485 68.868 -0.031 0.000 0.877 6 T HN 0.421 nan 8.240 nan 0.000 0.457 7 E N 1.081 121.275 120.200 -0.009 0.000 2.051 7 E HA -0.020 4.332 4.350 0.003 0.000 0.192 7 E C 2.175 178.785 176.600 0.017 0.000 0.991 7 E CA 1.108 57.508 56.400 -0.000 0.000 0.799 7 E CB -0.319 29.380 29.700 -0.000 0.000 0.748 7 E HN 0.383 nan 8.360 nan 0.000 0.449 8 L N 0.625 121.865 121.223 0.029 0.000 2.046 8 L HA -0.200 4.141 4.340 0.003 0.000 0.208 8 L C 2.567 179.516 176.870 0.131 0.000 1.077 8 L CA 1.210 56.098 54.840 0.081 0.000 0.747 8 L CB -0.251 41.843 42.059 0.058 0.000 0.896 8 L HN 0.288 nan 8.230 nan 0.000 0.432 9 c N -0.664 117.964 118.600 0.047 0.000 2.413 9 c HA -0.173 4.399 4.570 0.003 0.000 0.276 9 c C 3.033 177.179 174.090 0.093 0.000 1.248 9 c CA 1.500 57.847 56.329 0.030 0.000 1.742 9 c CB -0.859 41.617 42.510 -0.057 0.000 2.017 9 c HN 0.657 nan 8.230 nan 0.000 0.481 10 S N 0.093 115.820 115.700 0.045 0.000 2.469 10 S HA -0.155 4.316 4.470 0.003 0.000 0.238 10 S C 1.406 176.009 174.600 0.005 0.000 0.998 10 S CA 1.180 59.394 58.200 0.024 0.000 0.957 10 S CB -0.416 62.784 63.200 0.000 0.000 0.764 10 S HN 0.732 nan 8.310 nan 0.000 0.514 11 E N -0.631 119.557 120.200 -0.019 0.000 2.481 11 E HA 0.040 4.392 4.350 0.003 0.000 0.195 11 E C -0.582 175.758 176.600 -0.434 0.000 1.047 11 E CA 0.343 56.608 56.400 -0.226 0.000 0.867 11 E CB 0.180 29.690 29.700 -0.316 0.000 0.858 11 E HN 0.524 nan 8.360 nan 0.000 0.513 12 Y N 0.124 120.448 120.300 0.040 0.000 2.457 12 Y HA 0.359 4.910 4.550 0.002 0.000 0.333 12 Y C 0.590 176.555 175.900 0.108 0.000 1.119 12 Y CA -1.007 57.157 58.100 0.107 0.000 1.143 12 Y CB 1.032 39.575 38.460 0.139 0.000 1.230 12 Y HN -0.291 nan 8.280 nan 0.000 0.469 13 R N 1.098 121.769 120.500 0.285 0.000 2.410 13 R HA 0.188 4.530 4.340 0.003 0.000 0.288 13 R C -0.370 176.115 176.300 0.309 0.000 1.051 13 R CA -0.257 55.971 56.100 0.214 0.000 1.021 13 R CB 0.259 30.648 30.300 0.150 0.000 1.032 13 R HN 0.913 nan 8.270 nan 0.000 0.481 14 N N -0.429 118.404 118.700 0.220 0.000 2.780 14 N HA -0.185 4.557 4.740 0.003 0.000 0.248 14 N C -1.081 174.594 175.510 0.275 0.000 1.102 14 N CA 1.197 54.391 53.050 0.239 0.000 0.697 14 N CB -0.892 37.751 38.487 0.259 0.000 1.028 14 N HN 0.745 nan 8.380 nan 0.000 0.554 15 T N -2.381 112.263 114.554 0.151 0.000 2.924 15 T HA 0.709 5.061 4.350 0.003 0.000 0.291 15 T C -0.600 174.094 174.700 -0.009 0.000 1.045 15 T CA -0.864 61.248 62.100 0.019 0.000 1.015 15 T CB 2.806 71.618 68.868 -0.094 0.000 1.103 15 T HN 0.305 nan 8.240 nan 0.000 0.496 16 Q N 0.736 120.500 119.800 -0.060 0.000 2.482 16 Q HA 0.602 4.943 4.340 0.003 0.000 0.286 16 Q C -1.624 174.280 176.000 -0.160 0.000 1.007 16 Q CA -1.247 54.485 55.803 -0.118 0.000 0.801 16 Q CB 1.541 30.174 28.738 -0.176 0.000 1.455 16 Q HN 0.557 nan 8.270 nan 0.000 0.398 17 I N 2.028 122.486 120.570 -0.187 0.000 2.396 17 I HA 0.300 4.472 4.170 0.003 0.000 0.292 17 I C -0.880 175.081 176.117 -0.261 0.000 0.999 17 I CA -0.613 60.590 61.300 -0.161 0.000 1.310 17 I CB 0.564 38.496 38.000 -0.113 0.000 1.404 17 I HN 0.669 nan 8.210 nan 0.000 0.496 18 Y N 3.582 123.820 120.300 -0.103 0.000 2.342 18 Y HA 0.229 4.781 4.550 0.003 0.000 0.338 18 Y C 0.747 176.569 175.900 -0.131 0.000 0.965 18 Y CA -0.452 57.595 58.100 -0.088 0.000 1.159 18 Y CB 1.416 39.829 38.460 -0.079 0.000 1.157 18 Y HN 0.419 nan 8.280 nan 0.000 0.486 19 T N 5.472 120.046 114.554 0.032 0.000 2.737 19 T HA 0.172 4.524 4.350 0.003 0.000 0.296 19 T C 1.089 175.762 174.700 -0.045 0.000 0.922 19 T CA -0.077 62.010 62.100 -0.021 0.000 1.079 19 T CB 0.490 69.345 68.868 -0.021 0.000 0.892 19 T HN 0.484 nan 8.240 nan 0.000 0.514 20 I N 2.619 123.114 120.570 -0.125 0.000 2.726 20 I HA 0.133 4.304 4.170 0.003 0.000 0.243 20 I C 1.534 177.578 176.117 -0.121 0.000 1.082 20 I CA 0.569 61.727 61.300 -0.236 0.000 1.447 20 I CB -1.109 36.596 38.000 -0.493 0.000 1.250 20 I HN 0.827 nan 8.210 nan 0.000 0.453 21 N N 2.047 120.702 118.700 -0.076 0.000 2.725 21 N HA -0.210 4.532 4.740 0.003 0.000 0.251 21 N C -0.719 174.797 175.510 0.011 0.000 1.031 21 N CA 0.469 53.506 53.050 -0.022 0.000 0.720 21 N CB -0.422 38.055 38.487 -0.016 0.000 0.930 21 N HN 0.458 nan 8.380 nan 0.000 0.543 22 D N -0.328 120.099 120.400 0.044 0.000 2.653 22 D HA 0.232 4.873 4.640 0.003 0.000 0.258 22 D C -1.070 175.359 176.300 0.216 0.000 1.252 22 D CA -0.554 53.516 54.000 0.117 0.000 0.777 22 D CB 1.076 41.964 40.800 0.147 0.000 1.339 22 D HN 0.333 nan 8.370 nan 0.000 0.422 23 K N 0.807 121.328 120.400 0.200 0.000 2.107 23 K HA 0.536 4.858 4.320 0.003 0.000 0.251 23 K C 0.137 176.891 176.600 0.257 0.000 1.012 23 K CA -0.618 55.787 56.287 0.196 0.000 0.920 23 K CB 0.785 33.331 32.500 0.077 0.000 1.033 23 K HN 0.363 nan 8.250 nan 0.000 0.478 24 I N 2.686 123.326 120.570 0.116 0.000 2.556 24 I HA -0.089 4.083 4.170 0.003 0.000 0.284 24 I C 1.091 177.214 176.117 0.011 0.000 1.114 24 I CA -0.286 60.910 61.300 -0.174 0.000 1.418 24 I CB 0.716 38.711 38.000 -0.009 0.000 1.394 24 I HN 0.677 nan 8.210 nan 0.000 0.552 25 L N 6.105 127.266 121.223 -0.103 0.000 2.102 25 L HA 0.090 4.431 4.340 0.003 0.000 0.202 25 L C 0.941 177.858 176.870 0.080 0.000 1.076 25 L CA 1.271 56.133 54.840 0.036 0.000 0.761 25 L CB 0.018 42.084 42.059 0.012 0.000 0.921 25 L HN 0.765 nan 8.230 nan 0.000 0.444 26 S N -2.188 113.470 115.700 -0.071 0.000 2.595 26 S HA 0.498 4.970 4.470 0.003 0.000 0.281 26 S C -1.275 173.139 174.600 -0.311 0.000 1.117 26 S CA -0.593 57.519 58.200 -0.146 0.000 0.873 26 S CB 1.509 64.647 63.200 -0.105 0.000 1.108 26 S HN 0.174 nan 8.310 nan 0.000 0.477 27 Y N 0.816 120.715 120.300 -0.669 0.000 2.373 27 Y HA 0.633 5.185 4.550 0.003 0.000 0.336 27 Y C -1.103 174.582 175.900 -0.357 0.000 0.979 27 Y CA -0.177 57.570 58.100 -0.589 0.000 1.080 27 Y CB 2.090 39.973 38.460 -0.962 0.000 1.190 27 Y HN 0.870 nan 8.280 nan 0.000 0.446 28 T N 6.306 120.481 114.554 -0.632 0.000 2.848 28 T HA 0.316 4.668 4.350 0.003 0.000 0.285 28 T C -1.443 172.875 174.700 -0.635 0.000 0.995 28 T CA -0.784 61.043 62.100 -0.456 0.000 0.970 28 T CB 1.429 70.137 68.868 -0.266 0.000 0.976 28 T HN 0.680 nan 8.240 nan 0.000 0.441 29 E N 1.866 121.812 120.200 -0.423 0.000 2.224 29 E HA 0.528 4.879 4.350 0.003 0.000 0.265 29 E C -1.153 175.362 176.600 -0.140 0.000 0.878 29 E CA -0.568 55.647 56.400 -0.309 0.000 0.759 29 E CB 1.348 30.948 29.700 -0.168 0.000 1.164 29 E HN 0.524 nan 8.360 nan 0.000 0.414 30 S N 4.285 119.920 115.700 -0.109 0.000 2.472 30 S HA 0.371 4.842 4.470 0.003 0.000 0.303 30 S C 0.306 174.882 174.600 -0.040 0.000 1.099 30 S CA -0.709 57.452 58.200 -0.065 0.000 1.077 30 S CB 0.809 63.971 63.200 -0.064 0.000 1.031 30 S HN 0.672 nan 8.310 nan 0.000 0.487 31 M N 3.645 123.231 119.600 -0.024 0.000 2.484 31 M HA 0.575 5.056 4.480 0.003 0.000 0.307 31 M C 0.287 176.580 176.300 -0.013 0.000 1.149 31 M CA -0.625 54.667 55.300 -0.014 0.000 0.972 31 M CB 0.257 32.854 32.600 -0.005 0.000 1.400 31 M HN 0.471 nan 8.290 nan 0.000 0.508 32 A N 1.515 124.325 122.820 -0.017 0.000 2.401 32 A HA 0.634 4.956 4.320 0.003 0.000 0.259 32 A C 0.839 178.416 177.584 -0.012 0.000 1.103 32 A CA -0.109 51.919 52.037 -0.014 0.000 0.789 32 A CB -0.126 18.863 19.000 -0.018 0.000 1.035 32 A HN 0.623 nan 8.150 nan 0.000 0.491 33 G N 1.333 110.128 108.800 -0.008 0.000 2.265 33 G HA2 0.345 4.306 3.960 0.003 0.000 0.240 33 G HA3 0.345 4.306 3.960 0.003 0.000 0.240 33 G C 0.604 175.500 174.900 -0.006 0.000 1.270 33 G CA 0.295 45.392 45.100 -0.006 0.000 0.901 33 G HN 0.939 nan 8.290 nan 0.000 0.507 34 K N 0.473 120.870 120.400 -0.004 0.000 3.547 34 K HA -0.184 4.137 4.320 0.003 0.000 0.309 34 K C 0.908 177.506 176.600 -0.004 0.000 1.324 34 K CA 1.678 57.963 56.287 -0.002 0.000 0.988 34 K CB -0.959 31.538 32.500 -0.004 0.000 1.261 34 K HN 0.731 nan 8.250 nan 0.000 0.444 35 R N 1.126 121.621 120.500 -0.009 0.000 2.772 35 R HA 0.119 4.461 4.340 0.003 0.000 0.358 35 R C -0.881 175.408 176.300 -0.020 0.000 1.143 35 R CA -0.301 55.791 56.100 -0.013 0.000 1.153 35 R CB 0.580 30.869 30.300 -0.018 0.000 1.329 35 R HN 0.051 nan 8.270 nan 0.000 0.615 36 E N 2.807 122.998 120.200 -0.014 0.000 1.814 36 E HA 0.098 4.450 4.350 0.003 0.000 0.264 36 E C 0.259 176.844 176.600 -0.024 0.000 1.179 36 E CA 0.201 56.590 56.400 -0.018 0.000 0.972 36 E CB 0.311 30.005 29.700 -0.009 0.000 1.077 36 E HN 0.323 nan 8.360 nan 0.000 0.417 37 M N -1.153 118.422 119.600 -0.042 0.000 2.704 37 M HA 0.700 5.182 4.480 0.003 0.000 0.284 37 M C -1.179 175.061 176.300 -0.101 0.000 1.275 37 M CA -1.280 53.989 55.300 -0.051 0.000 0.811 37 M CB 1.621 34.198 32.600 -0.038 0.000 1.741 37 M HN -0.043 nan 8.290 nan 0.000 0.458 38 V N 1.693 121.539 119.914 -0.112 0.000 2.680 38 V HA 0.632 4.753 4.120 0.003 0.000 0.309 38 V C -0.821 175.166 176.094 -0.178 0.000 1.052 38 V CA -0.562 61.605 62.300 -0.221 0.000 0.908 38 V CB 2.220 33.926 31.823 -0.195 0.000 1.001 38 V HN 0.728 nan 8.190 nan 0.000 0.431 39 I N 5.804 126.222 120.570 -0.253 0.000 2.466 39 I HA 0.567 4.738 4.170 0.003 0.000 0.289 39 I C -0.519 175.482 176.117 -0.193 0.000 1.026 39 I CA -0.520 60.684 61.300 -0.161 0.000 1.078 39 I CB 1.803 39.715 38.000 -0.147 0.000 1.249 39 I HN 0.565 nan 8.210 nan 0.000 0.429 40 I N 2.691 123.207 120.570 -0.090 0.000 2.530 40 I HA 0.794 4.966 4.170 0.003 0.000 0.297 40 I C -0.182 175.848 176.117 -0.145 0.000 1.011 40 I CA -0.333 60.890 61.300 -0.129 0.000 1.107 40 I CB 2.243 40.194 38.000 -0.082 0.000 1.285 40 I HN 0.560 nan 8.210 nan 0.000 0.436 41 T N 1.149 115.550 114.554 -0.255 0.000 2.924 41 T HA 0.728 5.080 4.350 0.003 0.000 0.291 41 T C -0.859 173.615 174.700 -0.376 0.000 1.045 41 T CA -0.532 61.444 62.100 -0.207 0.000 1.015 41 T CB 1.699 70.494 68.868 -0.122 0.000 1.103 41 T HN 0.475 nan 8.240 nan 0.000 0.496 42 F N 0.252 120.219 119.950 0.029 0.000 2.598 42 F HA 0.636 5.165 4.527 0.003 0.000 0.327 42 F C 1.419 177.233 175.800 0.024 0.000 1.057 42 F CA -1.388 56.645 58.000 0.054 0.000 0.957 42 F CB 1.954 41.003 39.000 0.082 0.000 1.278 42 F HN 0.534 nan 8.300 nan 0.000 0.484 43 K N 0.598 121.145 120.400 0.246 0.000 2.147 43 K HA -0.120 4.202 4.320 0.003 0.000 0.205 43 K C 1.942 178.609 176.600 0.112 0.000 1.049 43 K CA 1.715 58.084 56.287 0.137 0.000 0.936 43 K CB -0.401 32.171 32.500 0.120 0.000 0.722 43 K HN 0.610 nan 8.250 nan 0.000 0.446 44 S N -1.416 114.365 115.700 0.136 0.000 2.528 44 S HA -0.025 4.447 4.470 0.003 0.000 0.244 44 S C 1.519 176.158 174.600 0.064 0.000 0.982 44 S CA 1.039 59.291 58.200 0.088 0.000 0.953 44 S CB -0.494 62.752 63.200 0.075 0.000 0.754 44 S HN 0.496 nan 8.310 nan 0.000 0.529 45 G N 0.197 109.034 108.800 0.062 0.000 2.194 45 G HA2 -0.189 3.772 3.960 0.003 0.000 0.236 45 G HA3 -0.189 3.772 3.960 0.003 0.000 0.236 45 G C -0.221 174.651 174.900 -0.048 0.000 0.987 45 G CA 0.034 45.141 45.100 0.012 0.000 0.635 45 G HN 0.549 nan 8.290 nan 0.000 0.520 46 E N 1.091 121.245 120.200 -0.078 0.000 2.343 46 E HA 0.555 4.907 4.350 0.003 0.000 0.269 46 E C -0.163 176.183 176.600 -0.424 0.000 1.047 46 E CA 0.150 56.346 56.400 -0.340 0.000 0.874 46 E CB 1.267 30.644 29.700 -0.538 0.000 1.033 46 E HN 0.183 nan 8.360 nan 0.000 0.409 47 T N 2.228 116.399 114.554 -0.638 0.000 2.856 47 T HA 0.632 4.983 4.350 0.003 0.000 0.283 47 T C -0.709 173.524 174.700 -0.778 0.000 1.008 47 T CA -0.477 61.337 62.100 -0.477 0.000 0.997 47 T CB 0.394 69.110 68.868 -0.253 0.000 0.992 47 T HN 0.192 nan 8.240 nan 0.000 0.454 48 F N 1.398 121.347 119.950 -0.003 0.000 2.599 48 F HA 0.550 5.078 4.527 0.002 0.000 0.311 48 F C 0.054 175.853 175.800 -0.002 0.000 1.076 48 F CA -1.057 56.950 58.000 0.012 0.000 0.937 48 F CB 2.102 41.133 39.000 0.052 0.000 1.282 48 F HN 0.513 nan 8.300 nan 0.000 0.460 49 Q N 0.127 120.055 119.800 0.214 0.000 2.458 49 Q HA 0.865 5.206 4.340 0.003 0.000 0.282 49 Q C -2.015 174.056 176.000 0.119 0.000 1.106 49 Q CA -1.153 54.715 55.803 0.108 0.000 0.814 49 Q CB 2.593 31.369 28.738 0.064 0.000 1.425 49 Q HN 0.412 nan 8.270 nan 0.000 0.437 50 V N 1.809 121.760 119.914 0.061 0.000 2.347 50 V HA 0.210 4.331 4.120 0.003 0.000 0.280 50 V C -0.274 175.843 176.094 0.038 0.000 1.021 50 V CA -0.599 61.735 62.300 0.056 0.000 0.847 50 V CB 1.066 32.904 31.823 0.025 0.000 0.990 50 V HN 0.782 nan 8.190 nan 0.000 0.444 51 E N 2.546 122.782 120.200 0.061 0.000 2.437 51 E HA 0.112 4.464 4.350 0.003 0.000 0.263 51 E C -0.322 176.292 176.600 0.023 0.000 1.030 51 E CA -0.199 56.235 56.400 0.057 0.000 0.934 51 E CB 0.820 30.583 29.700 0.105 0.000 0.943 51 E HN 0.513 nan 8.360 nan 0.000 0.444 52 V N 4.735 124.675 119.914 0.043 0.000 2.585 52 V HA 0.052 4.174 4.120 0.003 0.000 0.296 52 V C -1.946 174.204 176.094 0.095 0.000 1.035 52 V CA -1.272 61.051 62.300 0.038 0.000 1.084 52 V CB 0.180 32.023 31.823 0.034 0.000 0.953 52 V HN 0.634 nan 8.190 nan 0.000 0.483 53 P HA 0.485 nan 4.420 nan 0.000 0.272 53 P C 0.322 177.762 177.300 0.233 0.000 1.223 53 P CA 0.332 63.523 63.100 0.151 0.000 0.784 53 P CB 0.951 32.669 31.700 0.029 0.000 0.923 54 G N -0.437 108.577 108.800 0.356 0.000 2.604 54 G HA2 0.319 4.281 3.960 0.003 0.000 0.242 54 G HA3 0.319 4.281 3.960 0.003 0.000 0.242 54 G C -0.991 173.880 174.900 -0.048 0.000 1.208 54 G CA -0.412 44.725 45.100 0.061 0.000 0.912 54 G HN 0.256 nan 8.290 nan 0.000 0.502 55 S N 0.593 116.201 115.700 -0.153 0.000 2.457 55 S HA 0.297 4.769 4.470 0.003 0.000 0.237 55 S C 0.057 174.511 174.600 -0.243 0.000 1.213 55 S CA -0.220 57.888 58.200 -0.153 0.000 1.218 55 S CB 0.801 63.953 63.200 -0.079 0.000 0.922 55 S HN 0.420 nan 8.310 nan 0.000 0.488 56 Q N 0.337 119.840 119.800 -0.495 0.000 2.149 56 Q HA 0.284 4.626 4.340 0.003 0.000 0.221 56 Q C -0.658 175.034 176.000 -0.512 0.000 0.807 56 Q CA 0.083 55.582 55.803 -0.508 0.000 1.000 56 Q CB 0.313 28.677 28.738 -0.623 0.000 1.157 56 Q HN 0.593 nan 8.270 nan 0.000 0.487 57 H N 0.070 119.111 119.070 -0.047 0.000 2.840 57 H HA 0.447 5.005 4.556 0.002 0.000 0.340 57 H C -0.258 175.065 175.328 -0.007 0.000 1.004 57 H CA -1.152 54.881 56.048 -0.026 0.000 1.288 57 H CB 1.639 31.389 29.762 -0.020 0.000 1.607 57 H HN 0.129 nan 8.280 nan 0.000 0.522 58 I N -0.496 120.145 120.570 0.118 0.000 2.882 58 I HA 0.093 4.265 4.170 0.003 0.000 0.286 58 I C 0.492 176.656 176.117 0.078 0.000 1.139 58 I CA -0.419 60.927 61.300 0.077 0.000 1.379 58 I CB 0.974 39.015 38.000 0.069 0.000 1.410 58 I HN 0.582 nan 8.210 nan 0.000 0.594 59 D N 2.128 122.561 120.400 0.054 0.000 2.263 59 D HA -0.153 4.489 4.640 0.003 0.000 0.208 59 D C 1.888 178.211 176.300 0.039 0.000 0.971 59 D CA 1.191 55.217 54.000 0.044 0.000 0.867 59 D CB -0.084 40.735 40.800 0.032 0.000 0.929 59 D HN 0.705 nan 8.370 nan 0.000 0.492 60 S N 0.211 115.938 115.700 0.044 0.000 2.383 60 S HA -0.127 4.345 4.470 0.003 0.000 0.227 60 S C 1.890 176.514 174.600 0.041 0.000 1.026 60 S CA 0.775 58.999 58.200 0.041 0.000 0.981 60 S CB 0.033 63.262 63.200 0.048 0.000 0.818 60 S HN 0.229 nan 8.310 nan 0.000 0.472 61 Q N -0.059 119.772 119.800 0.053 0.000 2.230 61 Q HA -0.017 4.324 4.340 0.003 0.000 0.202 61 Q C 1.892 177.886 176.000 -0.010 0.000 0.963 61 Q CA 0.714 56.541 55.803 0.039 0.000 0.866 61 Q CB 0.082 28.864 28.738 0.074 0.000 0.931 61 Q HN 0.257 nan 8.270 nan 0.000 0.452 62 K N 0.844 121.246 120.400 0.004 0.000 2.057 62 K HA -0.104 4.217 4.320 0.003 0.000 0.207 62 K C 1.813 178.405 176.600 -0.013 0.000 1.049 62 K CA 1.036 57.313 56.287 -0.017 0.000 0.931 62 K CB -0.145 32.362 32.500 0.012 0.000 0.714 62 K HN 0.126 nan 8.250 nan 0.000 0.440 63 K N 0.816 121.217 120.400 0.003 0.000 2.026 63 K HA -0.026 4.296 4.320 0.003 0.000 0.208 63 K C 2.233 178.834 176.600 0.002 0.000 1.048 63 K CA 1.233 57.523 56.287 0.005 0.000 0.929 63 K CB -0.346 32.161 32.500 0.011 0.000 0.713 63 K HN 0.132 nan 8.250 nan 0.000 0.439 64 A N 1.649 124.471 122.820 0.003 0.000 1.933 64 A HA -0.128 4.194 4.320 0.003 0.000 0.218 64 A C 2.249 179.829 177.584 -0.007 0.000 1.175 64 A CA 1.180 53.219 52.037 0.003 0.000 0.628 64 A CB -0.580 18.428 19.000 0.013 0.000 0.814 64 A HN 0.184 nan 8.150 nan 0.000 0.444 65 I N -0.438 120.114 120.570 -0.030 0.000 2.226 65 I HA -0.205 3.967 4.170 0.003 0.000 0.245 65 I C 2.418 178.523 176.117 -0.020 0.000 1.100 65 I CA 1.223 62.495 61.300 -0.046 0.000 1.374 65 I CB -0.259 37.670 38.000 -0.119 0.000 1.057 65 I HN 0.292 nan 8.210 nan 0.000 0.413 66 E N 0.421 120.613 120.200 -0.014 0.000 2.106 66 E HA -0.226 4.126 4.350 0.003 0.000 0.192 66 E C 2.126 178.733 176.600 0.012 0.000 0.984 66 E CA 0.887 57.288 56.400 0.002 0.000 0.806 66 E CB -0.369 29.332 29.700 0.003 0.000 0.750 66 E HN 0.431 nan 8.360 nan 0.000 0.458 67 R N 0.248 120.754 120.500 0.010 0.000 2.081 67 R HA -0.134 4.207 4.340 0.003 0.000 0.235 67 R C 2.311 178.623 176.300 0.020 0.000 1.131 67 R CA 1.630 57.738 56.100 0.014 0.000 0.960 67 R CB -0.191 30.116 30.300 0.011 0.000 0.856 67 R HN 0.055 nan 8.270 nan 0.000 0.436 68 M N 1.270 120.881 119.600 0.018 0.000 2.117 68 M HA -0.134 4.347 4.480 0.003 0.000 0.262 68 M C 1.637 177.966 176.300 0.048 0.000 1.065 68 M CA 1.825 57.141 55.300 0.026 0.000 1.114 68 M CB -0.037 32.574 32.600 0.017 0.000 1.361 68 M HN 0.029 nan 8.290 nan 0.000 0.408 69 K N -0.249 120.180 120.400 0.049 0.000 2.097 69 K HA -0.156 4.166 4.320 0.003 0.000 0.206 69 K C 1.642 178.302 176.600 0.100 0.000 1.049 69 K CA 1.503 57.839 56.287 0.082 0.000 0.933 69 K CB -0.376 32.161 32.500 0.061 0.000 0.717 69 K HN 0.367 nan 8.250 nan 0.000 0.442 70 D N 0.316 120.753 120.400 0.063 0.000 2.092 70 D HA -0.135 4.507 4.640 0.003 0.000 0.193 70 D C 1.903 178.229 176.300 0.044 0.000 0.994 70 D CA 1.487 55.516 54.000 0.048 0.000 0.828 70 D CB -0.599 40.219 40.800 0.030 0.000 0.963 70 D HN 0.104 nan 8.370 nan 0.000 0.450 71 T N 1.067 115.646 114.554 0.042 0.000 2.699 71 T HA -0.108 4.243 4.350 0.003 0.000 0.268 71 T C 2.120 176.855 174.700 0.059 0.000 1.036 71 T CA 0.685 62.808 62.100 0.039 0.000 1.147 71 T CB -0.263 68.625 68.868 0.033 0.000 0.862 71 T HN 0.138 nan 8.240 nan 0.000 0.446 72 L N 0.166 121.447 121.223 0.096 0.000 2.156 72 L HA 0.051 4.392 4.340 0.003 0.000 0.208 72 L C 2.830 179.778 176.870 0.131 0.000 1.095 72 L CA 0.933 55.860 54.840 0.145 0.000 0.770 72 L CB -0.445 41.730 42.059 0.194 0.000 0.914 72 L HN 0.162 nan 8.230 nan 0.000 0.439 73 R N 0.914 121.456 120.500 0.071 0.000 2.075 73 R HA -0.130 4.212 4.340 0.003 0.000 0.232 73 R C 2.290 178.520 176.300 -0.116 0.000 1.126 73 R CA 1.353 57.337 56.100 -0.192 0.000 0.963 73 R CB -0.146 30.080 30.300 -0.123 0.000 0.858 73 R HN 0.245 nan 8.270 nan 0.000 0.435 74 I N 0.670 121.216 120.570 -0.040 0.000 2.226 74 I HA -0.261 3.911 4.170 0.003 0.000 0.245 74 I C 2.387 178.484 176.117 -0.033 0.000 1.100 74 I CA 1.852 63.130 61.300 -0.038 0.000 1.374 74 I CB -0.389 37.601 38.000 -0.017 0.000 1.057 74 I HN 0.392 nan 8.210 nan 0.000 0.413 75 T N -1.592 112.966 114.554 0.006 0.000 2.867 75 T HA -0.257 4.094 4.350 0.003 0.000 0.268 75 T C 1.865 176.563 174.700 -0.003 0.000 1.057 75 T CA 1.136 63.245 62.100 0.014 0.000 1.136 75 T CB -0.766 68.137 68.868 0.059 0.000 0.874 75 T HN 0.395 nan 8.240 nan 0.000 0.466 76 Y N 2.231 122.481 120.300 -0.083 0.000 2.133 76 Y HA 0.119 4.670 4.550 0.002 0.000 0.287 76 Y C 2.082 177.909 175.900 -0.121 0.000 1.134 76 Y CA 0.934 58.968 58.100 -0.110 0.000 1.133 76 Y CB -0.563 37.786 38.460 -0.186 0.000 0.987 76 Y HN 0.130 nan 8.280 nan 0.000 0.502 77 L N -0.209 120.846 121.223 -0.280 0.000 2.191 77 L HA -0.171 4.170 4.340 0.003 0.000 0.212 77 L C 1.991 178.702 176.870 -0.266 0.000 1.103 77 L CA 1.887 56.547 54.840 -0.300 0.000 0.769 77 L CB -0.777 41.198 42.059 -0.139 0.000 0.908 77 L HN 0.440 nan 8.230 nan 0.000 0.438 78 T N -4.831 109.606 114.554 -0.196 0.000 3.134 78 T HA 0.137 4.488 4.350 0.003 0.000 0.260 78 T C 0.551 175.171 174.700 -0.133 0.000 1.027 78 T CA -0.372 61.646 62.100 -0.136 0.000 0.913 78 T CB -0.000 68.820 68.868 -0.080 0.000 1.046 78 T HN 0.333 nan 8.240 nan 0.000 0.553 79 E N 1.211 121.296 120.200 -0.191 0.000 2.403 79 E HA -0.161 4.191 4.350 0.003 0.000 0.241 79 E C -0.680 175.888 176.600 -0.054 0.000 1.201 79 E CA 0.461 56.781 56.400 -0.133 0.000 0.721 79 E CB -2.140 27.489 29.700 -0.119 0.000 1.245 79 E HN 0.557 nan 8.360 nan 0.000 0.392 80 T N 1.010 115.543 114.554 -0.036 0.000 2.907 80 T HA 0.168 4.520 4.350 0.003 0.000 0.298 80 T C 0.498 175.220 174.700 0.036 0.000 1.017 80 T CA -0.173 61.926 62.100 -0.001 0.000 1.118 80 T CB 0.899 69.768 68.868 0.001 0.000 0.948 80 T HN 0.069 nan 8.240 nan 0.000 0.531 81 K N 2.766 123.188 120.400 0.038 0.000 2.297 81 K HA 0.352 4.673 4.320 0.003 0.000 0.286 81 K C -0.055 176.582 176.600 0.063 0.000 1.053 81 K CA -0.270 56.054 56.287 0.060 0.000 0.940 81 K CB 0.688 33.211 32.500 0.040 0.000 1.019 81 K HN 0.514 nan 8.250 nan 0.000 0.475 82 I N 2.490 123.121 120.570 0.101 0.000 2.428 82 I HA -0.036 4.135 4.170 0.003 0.000 0.289 82 I C 1.077 177.198 176.117 0.008 0.000 1.019 82 I CA -0.049 61.294 61.300 0.071 0.000 1.351 82 I CB 1.272 39.362 38.000 0.150 0.000 1.412 82 I HN 0.748 nan 8.210 nan 0.000 0.513 83 D N 5.196 125.587 120.400 -0.014 0.000 2.255 83 D HA 0.075 4.717 4.640 0.003 0.000 0.224 83 D C 0.167 176.430 176.300 -0.063 0.000 0.997 83 D CA 1.440 55.421 54.000 -0.033 0.000 0.906 83 D CB 0.515 41.301 40.800 -0.024 0.000 1.047 83 D HN 0.398 nan 8.370 nan 0.000 0.458 84 K N -0.453 119.906 120.400 -0.069 0.000 2.435 84 K HA 0.578 4.900 4.320 0.003 0.000 0.251 84 K C -1.094 175.437 176.600 -0.115 0.000 0.954 84 K CA -0.735 55.501 56.287 -0.086 0.000 0.820 84 K CB 2.700 35.160 32.500 -0.067 0.000 1.292 84 K HN 0.022 nan 8.250 nan 0.000 0.436 85 L N 1.355 122.493 121.223 -0.141 0.000 2.362 85 L HA 0.468 4.810 4.340 0.003 0.000 0.275 85 L C -0.871 175.901 176.870 -0.163 0.000 0.998 85 L CA -1.044 53.673 54.840 -0.206 0.000 0.820 85 L CB 1.942 43.752 42.059 -0.415 0.000 1.270 85 L HN 0.697 nan 8.230 nan 0.000 0.415 86 c N 5.150 123.630 118.600 -0.199 0.000 2.295 86 c HA 0.799 5.370 4.570 0.003 0.000 0.331 86 c C 0.030 173.946 174.090 -0.291 0.000 1.280 86 c CA -0.391 55.806 56.329 -0.221 0.000 1.746 86 c CB 0.252 42.609 42.510 -0.255 0.000 2.328 86 c HN 0.610 nan 8.230 nan 0.000 0.521 87 V N 4.150 123.941 119.914 -0.206 0.000 2.962 87 V HA 0.694 4.815 4.120 0.003 0.000 0.313 87 V C -0.903 175.124 176.094 -0.111 0.000 1.099 87 V CA -0.867 61.349 62.300 -0.140 0.000 0.971 87 V CB 1.713 33.602 31.823 0.112 0.000 1.028 87 V HN 0.920 nan 8.190 nan 0.000 0.430 88 W N 3.694 125.042 121.300 0.080 0.000 2.358 88 W HA 0.340 5.001 4.660 0.001 0.000 0.307 88 W C 0.482 177.072 176.519 0.118 0.000 1.203 88 W CA -0.188 57.206 57.345 0.082 0.000 1.279 88 W CB 1.158 30.655 29.460 0.063 0.000 1.264 88 W HN 1.008 nan 8.180 nan 0.000 0.474 89 N N 0.922 119.804 118.700 0.304 0.000 2.268 89 N HA -0.131 4.611 4.740 0.003 0.000 0.204 89 N C 0.271 175.895 175.510 0.192 0.000 1.124 89 N CA -0.063 53.134 53.050 0.245 0.000 0.838 89 N CB -0.732 37.875 38.487 0.200 0.000 0.994 89 N HN 0.504 nan 8.380 nan 0.000 0.489 90 N N -0.063 118.754 118.700 0.195 0.000 2.389 90 N HA 0.061 4.803 4.740 0.003 0.000 0.237 90 N C -0.585 174.987 175.510 0.103 0.000 1.148 90 N CA -0.408 52.718 53.050 0.126 0.000 0.854 90 N CB 0.256 38.804 38.487 0.102 0.000 1.115 90 N HN -0.071 nan 8.380 nan 0.000 0.492 91 K N 0.138 120.615 120.400 0.128 0.000 2.482 91 K HA 0.367 4.689 4.320 0.003 0.000 0.257 91 K C -1.072 175.583 176.600 0.091 0.000 0.969 91 K CA -0.557 55.788 56.287 0.097 0.000 0.842 91 K CB 2.197 34.770 32.500 0.122 0.000 1.359 91 K HN -0.098 nan 8.250 nan 0.000 0.441 92 T N 3.480 118.069 114.554 0.059 0.000 2.864 92 T HA 0.353 4.705 4.350 0.003 0.000 0.299 92 T C -2.289 172.426 174.700 0.025 0.000 1.011 92 T CA -1.195 60.928 62.100 0.038 0.000 0.975 92 T CB 1.384 70.266 68.868 0.023 0.000 0.962 92 T HN 0.359 nan 8.240 nan 0.000 0.448 93 P HA 0.199 nan 4.420 nan 0.000 0.272 93 P C -0.103 177.254 177.300 0.094 0.000 1.240 93 P CA -0.549 62.558 63.100 0.011 0.000 0.791 93 P CB 0.667 32.342 31.700 -0.042 0.000 0.978 94 N N -0.381 118.400 118.700 0.135 0.000 2.353 94 N HA 0.075 4.817 4.740 0.003 0.000 0.248 94 N C 0.215 175.936 175.510 0.351 0.000 1.240 94 N CA 0.266 53.486 53.050 0.284 0.000 0.862 94 N CB 0.222 38.955 38.487 0.409 0.000 1.086 94 N HN 0.355 nan 8.380 nan 0.000 0.453 95 S N 1.989 117.900 115.700 0.352 0.000 2.489 95 S HA 0.383 4.855 4.470 0.003 0.000 0.291 95 S C -0.173 174.613 174.600 0.310 0.000 1.151 95 S CA -0.859 57.549 58.200 0.348 0.000 1.082 95 S CB 0.486 63.912 63.200 0.377 0.000 1.019 95 S HN 0.323 nan 8.310 nan 0.000 0.492 96 I N 4.465 125.147 120.570 0.187 0.000 2.471 96 I HA 0.225 4.397 4.170 0.003 0.000 0.286 96 I C 1.167 177.236 176.117 -0.080 0.000 1.079 96 I CA -0.257 61.041 61.300 -0.002 0.000 1.398 96 I CB 1.140 39.131 38.000 -0.016 0.000 1.403 96 I HN 0.872 nan 8.210 nan 0.000 0.530 97 A N 5.478 128.039 122.820 -0.433 0.000 1.942 97 A HA 0.680 5.002 4.320 0.003 0.000 0.209 97 A C 0.876 178.232 177.584 -0.378 0.000 1.214 97 A CA 0.809 52.407 52.037 -0.732 0.000 0.686 97 A CB 0.227 18.373 19.000 -1.423 0.000 0.871 97 A HN 0.756 nan 8.150 nan 0.000 0.460 98 A N -1.249 121.397 122.820 -0.291 0.000 2.610 98 A HA 0.692 5.013 4.320 0.003 0.000 0.291 98 A C -1.296 176.202 177.584 -0.144 0.000 1.086 98 A CA -0.261 51.667 52.037 -0.181 0.000 0.677 98 A CB 0.736 19.633 19.000 -0.173 0.000 1.278 98 A HN 0.628 nan 8.150 nan 0.000 0.414 99 I N 0.825 121.339 120.570 -0.092 0.000 2.769 99 I HA 0.693 4.864 4.170 0.003 0.000 0.298 99 I C -0.521 175.566 176.117 -0.049 0.000 1.128 99 I CA -0.353 60.905 61.300 -0.070 0.000 1.031 99 I CB 2.338 40.316 38.000 -0.036 0.000 1.235 99 I HN 0.962 nan 8.210 nan 0.000 0.423 100 S N 6.919 122.593 115.700 -0.043 0.000 2.570 100 S HA 0.807 5.278 4.470 0.003 0.000 0.286 100 S C -0.943 173.648 174.600 -0.016 0.000 1.099 100 S CA -0.891 57.291 58.200 -0.029 0.000 0.913 100 S CB 2.158 65.337 63.200 -0.034 0.000 1.085 100 S HN 0.604 nan 8.310 nan 0.000 0.480 101 M N 1.778 121.373 119.600 -0.008 0.000 2.386 101 M HA 0.555 5.037 4.480 0.003 0.000 0.293 101 M C -0.907 175.391 176.300 -0.003 0.000 1.120 101 M CA -0.537 54.763 55.300 -0.000 0.000 0.909 101 M CB 2.744 35.349 32.600 0.007 0.000 1.661 101 M HN 0.634 nan 8.290 nan 0.000 0.452 102 K N 1.771 122.170 120.400 -0.002 0.000 2.371 102 K HA 0.525 4.846 4.320 0.003 0.000 0.251 102 K C -1.470 175.129 176.600 -0.002 0.000 0.934 102 K CA -0.498 55.787 56.287 -0.004 0.000 0.798 102 K CB 2.746 35.243 32.500 -0.006 0.000 1.204 102 K HN 0.785 nan 8.250 nan 0.000 0.427 103 N N 0.000 118.699 118.700 -0.002 0.000 1.763 103 N HA 0.000 4.742 4.740 0.003 0.000 0.220 103 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 103 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667