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 1lqm_1_H DATA FIRST_RESID 1 DATA SEQUENCE MTNLSDIIEK ETGKQLVIQE SILMLPEEVE EVIGNKPESD ILVHTAYDES DATA SEQUENCE TDENVMLLTS DAPEYKPWAL VIQDSNGENK IKML VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.251 176.300 -0.081 0.000 1.140 1 M CA 0.000 55.245 55.300 -0.091 0.000 0.988 1 M CB 0.000 32.611 32.600 0.019 0.000 1.302 2 T N 2.605 117.138 114.554 -0.035 0.000 3.295 2 T HA 0.277 4.627 4.350 -0.000 0.000 0.266 2 T C 0.655 175.317 174.700 -0.063 0.000 0.858 2 T CA 0.899 62.980 62.100 -0.032 0.000 3.307 2 T CB -1.740 67.124 68.868 -0.007 0.000 0.883 2 T HN 1.136 nan 8.240 nan 0.000 0.345 3 N N 0.729 119.374 118.700 -0.092 0.000 2.688 3 N HA -0.136 4.604 4.740 -0.000 0.000 0.305 3 N C 1.112 176.554 175.510 -0.113 0.000 1.206 3 N CA -0.015 52.971 53.050 -0.107 0.000 0.738 3 N CB -0.349 38.095 38.487 -0.071 0.000 0.999 3 N HN 0.363 nan 8.380 nan 0.000 0.559 4 L N 2.081 123.198 121.223 -0.176 0.000 2.034 4 L HA -0.297 4.043 4.340 -0.000 0.000 0.217 4 L C 2.577 179.381 176.870 -0.111 0.000 1.077 4 L CA 2.450 57.181 54.840 -0.182 0.000 0.769 4 L CB -1.883 39.957 42.059 -0.364 0.000 0.890 4 L HN 0.768 nan 8.230 nan 0.000 0.435 5 S N -1.301 114.343 115.700 -0.094 0.000 2.423 5 S HA -0.246 4.224 4.470 -0.000 0.000 0.238 5 S C 1.626 176.201 174.600 -0.042 0.000 1.028 5 S CA 1.592 59.759 58.200 -0.055 0.000 1.000 5 S CB -0.505 62.668 63.200 -0.044 0.000 0.797 5 S HN 0.486 nan 8.310 nan 0.000 0.487 6 D N 1.548 121.921 120.400 -0.045 0.000 2.149 6 D HA 0.174 4.814 4.640 -0.000 0.000 0.206 6 D C 1.955 178.236 176.300 -0.030 0.000 0.967 6 D CA 0.920 54.900 54.000 -0.034 0.000 0.848 6 D CB -0.380 40.400 40.800 -0.033 0.000 0.998 6 D HN 0.451 nan 8.370 nan 0.000 0.474 7 I N 0.966 121.515 120.570 -0.036 0.000 2.264 7 I HA -0.237 3.933 4.170 -0.000 0.000 0.248 7 I C 2.370 178.474 176.117 -0.022 0.000 1.111 7 I CA 0.784 62.068 61.300 -0.026 0.000 1.382 7 I CB -0.107 37.875 38.000 -0.029 0.000 1.060 7 I HN -0.044 nan 8.210 nan 0.000 0.418 8 I N 0.309 120.863 120.570 -0.026 0.000 2.252 8 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 8 I C 2.674 178.780 176.117 -0.019 0.000 1.102 8 I CA 1.470 62.759 61.300 -0.019 0.000 1.385 8 I CB -0.312 37.677 38.000 -0.018 0.000 1.064 8 I HN 0.314 nan 8.210 nan 0.000 0.414 9 E N 1.815 122.002 120.200 -0.022 0.000 2.047 9 E HA -0.287 4.063 4.350 -0.000 0.000 0.191 9 E C 2.244 178.833 176.600 -0.018 0.000 0.987 9 E CA 1.184 57.571 56.400 -0.020 0.000 0.799 9 E CB -0.132 29.556 29.700 -0.021 0.000 0.752 9 E HN 0.327 nan 8.360 nan 0.000 0.449 10 K N 0.237 120.627 120.400 -0.017 0.000 2.281 10 K HA -0.170 4.150 4.320 -0.000 0.000 0.203 10 K C 1.196 177.787 176.600 -0.015 0.000 1.046 10 K CA 1.332 57.610 56.287 -0.015 0.000 0.938 10 K CB 0.107 32.599 32.500 -0.014 0.000 0.737 10 K HN 0.124 nan 8.250 nan 0.000 0.458 11 E N 0.185 120.376 120.200 -0.016 0.000 2.460 11 E HA -0.004 4.346 4.350 -0.000 0.000 0.200 11 E C 0.883 177.473 176.600 -0.018 0.000 1.011 11 E CA 1.049 57.439 56.400 -0.016 0.000 0.912 11 E CB 1.115 30.806 29.700 -0.015 0.000 0.953 11 E HN 0.593 nan 8.360 nan 0.000 0.494 12 T N -4.610 109.933 114.554 -0.019 0.000 3.326 12 T HA 0.295 4.645 4.350 -0.000 0.000 0.302 12 T C 1.342 176.029 174.700 -0.022 0.000 0.908 12 T CA 0.446 62.533 62.100 -0.021 0.000 0.933 12 T CB 0.543 69.397 68.868 -0.023 0.000 1.194 12 T HN 0.110 nan 8.240 nan 0.000 0.585 13 G N 2.201 110.989 108.800 -0.020 0.000 2.205 13 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.269 13 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.269 13 G C -0.052 174.835 174.900 -0.022 0.000 0.977 13 G CA 0.583 45.671 45.100 -0.020 0.000 0.652 13 G HN 0.698 nan 8.290 nan 0.000 0.539 14 K N 0.861 121.246 120.400 -0.025 0.000 2.248 14 K HA 0.311 4.631 4.320 -0.000 0.000 0.281 14 K C 0.269 176.854 176.600 -0.025 0.000 1.054 14 K CA -0.298 55.972 56.287 -0.029 0.000 0.903 14 K CB 0.817 33.297 32.500 -0.035 0.000 1.077 14 K HN 0.451 nan 8.250 nan 0.000 0.474 15 Q N 4.448 124.234 119.800 -0.024 0.000 2.571 15 Q HA 0.274 4.614 4.340 -0.000 0.000 0.222 15 Q C -0.413 175.576 176.000 -0.019 0.000 1.167 15 Q CA -0.156 55.635 55.803 -0.020 0.000 0.966 15 Q CB 0.184 28.911 28.738 -0.017 0.000 1.274 15 Q HN 0.360 nan 8.270 nan 0.000 0.552 16 L N 0.655 121.867 121.223 -0.018 0.000 2.304 16 L HA 0.637 4.977 4.340 -0.000 0.000 0.268 16 L C -0.183 176.686 176.870 -0.002 0.000 1.010 16 L CA -1.387 53.447 54.840 -0.010 0.000 0.813 16 L CB 1.656 43.708 42.059 -0.012 0.000 1.315 16 L HN 0.157 nan 8.230 nan 0.000 0.445 17 V N 1.910 121.831 119.914 0.012 0.000 2.357 17 V HA 0.328 4.448 4.120 -0.000 0.000 0.284 17 V C 0.061 176.174 176.094 0.032 0.000 1.018 17 V CA -0.489 61.821 62.300 0.016 0.000 0.841 17 V CB 1.516 33.351 31.823 0.020 0.000 0.991 17 V HN 0.423 nan 8.190 nan 0.000 0.437 18 I N 4.873 125.460 120.570 0.028 0.000 2.587 18 I HA 0.032 4.202 4.170 -0.000 0.000 0.284 18 I C 1.217 177.366 176.117 0.053 0.000 1.134 18 I CA 0.700 62.032 61.300 0.053 0.000 1.410 18 I CB 0.557 38.592 38.000 0.059 0.000 1.392 18 I HN 0.701 nan 8.210 nan 0.000 0.545 19 Q N 5.631 125.468 119.800 0.061 0.000 2.282 19 Q HA 0.140 4.480 4.340 -0.000 0.000 0.206 19 Q C -0.496 175.530 176.000 0.043 0.000 0.878 19 Q CA 0.059 55.891 55.803 0.048 0.000 0.944 19 Q CB 0.405 29.171 28.738 0.047 0.000 1.100 19 Q HN 0.783 nan 8.270 nan 0.000 0.509 20 E N -1.691 118.542 120.200 0.054 0.000 2.393 20 E HA 0.401 4.751 4.350 -0.000 0.000 0.282 20 E C -1.490 175.126 176.600 0.028 0.000 1.096 20 E CA -0.768 55.654 56.400 0.037 0.000 0.866 20 E CB 0.877 30.590 29.700 0.022 0.000 1.232 20 E HN -0.158 nan 8.360 nan 0.000 0.431 21 S N 1.971 117.663 115.700 -0.015 0.000 2.733 21 S HA 0.490 4.960 4.470 -0.000 0.000 0.294 21 S C -0.579 173.965 174.600 -0.093 0.000 1.149 21 S CA -0.771 57.354 58.200 -0.125 0.000 1.034 21 S CB 0.562 63.654 63.200 -0.179 0.000 1.015 21 S HN 0.429 nan 8.310 nan 0.000 0.486 22 I N 3.221 123.734 120.570 -0.094 0.000 2.525 22 I HA 0.483 4.653 4.170 -0.000 0.000 0.301 22 I C -0.214 175.864 176.117 -0.066 0.000 0.992 22 I CA -1.013 60.254 61.300 -0.055 0.000 1.162 22 I CB 1.437 39.420 38.000 -0.029 0.000 1.332 22 I HN 0.571 nan 8.210 nan 0.000 0.458 23 L N 6.401 127.598 121.223 -0.044 0.000 2.289 23 L HA 0.652 4.992 4.340 -0.000 0.000 0.285 23 L C -0.845 176.006 176.870 -0.032 0.000 1.049 23 L CA 0.126 54.941 54.840 -0.042 0.000 0.804 23 L CB 1.126 43.165 42.059 -0.033 0.000 1.195 23 L HN 0.558 nan 8.230 nan 0.000 0.428 24 M N 5.203 124.782 119.600 -0.034 0.000 2.501 24 M HA 0.453 4.933 4.480 -0.000 0.000 0.293 24 M C -1.182 175.093 176.300 -0.042 0.000 1.192 24 M CA -0.664 54.620 55.300 -0.027 0.000 0.886 24 M CB 2.368 34.963 32.600 -0.010 0.000 1.710 24 M HN 0.502 nan 8.290 nan 0.000 0.457 25 L N 2.434 123.636 121.223 -0.035 0.000 2.371 25 L HA 0.246 4.586 4.340 -0.000 0.000 0.272 25 L C -1.586 175.255 176.870 -0.049 0.000 1.124 25 L CA -1.763 53.050 54.840 -0.046 0.000 0.816 25 L CB 0.173 42.213 42.059 -0.033 0.000 1.129 25 L HN 0.406 nan 8.230 nan 0.000 0.448 26 P HA -0.246 nan 4.420 nan 0.000 0.219 26 P C 0.890 178.173 177.300 -0.028 0.000 1.153 26 P CA 1.485 64.536 63.100 -0.081 0.000 0.865 26 P CB 0.312 31.957 31.700 -0.091 0.000 0.788 27 E N -0.836 119.354 120.200 -0.016 0.000 2.112 27 E HA -0.120 4.230 4.350 -0.000 0.000 0.190 27 E C 1.993 178.601 176.600 0.013 0.000 0.979 27 E CA 0.847 57.248 56.400 0.002 0.000 0.814 27 E CB -0.629 29.070 29.700 -0.002 0.000 0.762 27 E HN 0.395 nan 8.360 nan 0.000 0.460 28 E N 0.391 120.595 120.200 0.007 0.000 2.038 28 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 28 E C 2.127 178.749 176.600 0.036 0.000 1.000 28 E CA 1.609 58.018 56.400 0.016 0.000 0.803 28 E CB -0.112 29.593 29.700 0.008 0.000 0.750 28 E HN 0.070 nan 8.360 nan 0.000 0.448 29 V N 1.640 121.580 119.914 0.043 0.000 2.214 29 V HA -0.306 3.814 4.120 -0.000 0.000 0.245 29 V C 2.435 178.600 176.094 0.119 0.000 1.047 29 V CA 2.177 64.534 62.300 0.095 0.000 0.998 29 V CB -0.776 31.103 31.823 0.093 0.000 0.633 29 V HN 0.342 nan 8.190 nan 0.000 0.446 30 E N -0.013 120.251 120.200 0.107 0.000 2.236 30 E HA -0.365 3.985 4.350 -0.000 0.000 0.205 30 E C 2.180 178.827 176.600 0.079 0.000 1.028 30 E CA 2.232 58.697 56.400 0.109 0.000 0.827 30 E CB -0.077 29.666 29.700 0.071 0.000 0.735 30 E HN 0.774 nan 8.360 nan 0.000 0.470 31 E N -0.414 119.821 120.200 0.059 0.000 2.007 31 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 31 E C 2.150 178.778 176.600 0.047 0.000 0.999 31 E CA 1.844 58.270 56.400 0.044 0.000 0.811 31 E CB 0.110 29.830 29.700 0.034 0.000 0.762 31 E HN 0.156 nan 8.360 nan 0.000 0.450 32 V N 1.306 121.252 119.914 0.054 0.000 2.231 32 V HA -0.215 3.905 4.120 -0.000 0.000 0.240 32 V C 2.441 178.565 176.094 0.051 0.000 1.039 32 V CA 1.235 63.564 62.300 0.048 0.000 0.998 32 V CB -0.481 31.372 31.823 0.050 0.000 0.639 32 V HN 0.378 nan 8.190 nan 0.000 0.451 33 I N 0.883 121.498 120.570 0.076 0.000 2.399 33 I HA -0.160 4.010 4.170 -0.000 0.000 0.254 33 I C 2.158 178.300 176.117 0.041 0.000 1.146 33 I CA 1.818 63.152 61.300 0.056 0.000 1.412 33 I CB -1.814 36.249 38.000 0.105 0.000 1.076 33 I HN 0.670 nan 8.210 nan 0.000 0.432 34 G N 0.729 109.569 108.800 0.066 0.000 2.199 34 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.254 34 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.254 34 G C 0.344 175.289 174.900 0.075 0.000 0.982 34 G CA 0.437 45.568 45.100 0.052 0.000 0.632 34 G HN 0.474 nan 8.290 nan 0.000 0.529 35 N N -0.200 118.576 118.700 0.126 0.000 2.321 35 N HA 0.543 5.283 4.740 -0.000 0.000 0.299 35 N C -0.588 175.114 175.510 0.321 0.000 1.048 35 N CA -0.711 52.455 53.050 0.193 0.000 0.836 35 N CB 1.213 39.792 38.487 0.152 0.000 1.269 35 N HN 0.227 nan 8.380 nan 0.000 0.486 36 K N 3.748 124.289 120.400 0.234 0.000 2.264 36 K HA 0.371 4.691 4.320 -0.000 0.000 0.277 36 K C -2.309 174.345 176.600 0.089 0.000 1.067 36 K CA -1.684 54.689 56.287 0.143 0.000 0.900 36 K CB 0.644 33.185 32.500 0.067 0.000 1.124 36 K HN 0.416 nan 8.250 nan 0.000 0.469 37 P HA 0.085 nan 4.420 nan 0.000 0.274 37 P C -0.431 176.691 177.300 -0.298 0.000 1.237 37 P CA -0.114 62.649 63.100 -0.561 0.000 0.793 37 P CB 0.994 31.960 31.700 -1.223 0.000 0.977 38 E N 0.029 120.068 120.200 -0.267 0.000 2.274 38 E HA -0.031 4.319 4.350 -0.000 0.000 0.194 38 E C 0.854 177.360 176.600 -0.157 0.000 0.996 38 E CA 0.742 57.050 56.400 -0.152 0.000 0.840 38 E CB 0.042 29.678 29.700 -0.105 0.000 0.772 38 E HN 0.586 nan 8.360 nan 0.000 0.491 39 S N -0.396 115.172 115.700 -0.220 0.000 2.794 39 S HA 0.290 4.760 4.470 -0.000 0.000 0.299 39 S C -1.014 173.468 174.600 -0.196 0.000 1.179 39 S CA -1.230 56.867 58.200 -0.172 0.000 0.838 39 S CB 1.396 64.509 63.200 -0.144 0.000 1.206 39 S HN -0.209 nan 8.310 nan 0.000 0.523 40 D N 1.106 121.423 120.400 -0.139 0.000 2.414 40 D HA 0.481 5.121 4.640 -0.000 0.000 0.242 40 D C 0.103 176.324 176.300 -0.132 0.000 1.129 40 D CA 0.174 54.102 54.000 -0.121 0.000 0.885 40 D CB 0.464 41.215 40.800 -0.082 0.000 1.198 40 D HN 0.659 nan 8.370 nan 0.000 0.437 41 I N -2.029 118.469 120.570 -0.119 0.000 2.846 41 I HA 0.472 4.642 4.170 -0.000 0.000 0.307 41 I C -0.972 175.123 176.117 -0.037 0.000 1.053 41 I CA -1.024 60.226 61.300 -0.083 0.000 1.050 41 I CB 1.470 39.403 38.000 -0.113 0.000 1.239 41 I HN 0.093 nan 8.210 nan 0.000 0.439 42 L N 4.724 125.940 121.223 -0.010 0.000 2.287 42 L HA 0.493 4.833 4.340 -0.000 0.000 0.287 42 L C -0.670 176.082 176.870 -0.197 0.000 1.022 42 L CA -1.013 53.749 54.840 -0.130 0.000 0.814 42 L CB 1.754 43.717 42.059 -0.161 0.000 1.217 42 L HN 0.469 nan 8.230 nan 0.000 0.420 43 V N 3.253 123.066 119.914 -0.169 0.000 2.221 43 V HA 0.109 4.229 4.120 -0.000 0.000 0.258 43 V C 0.333 176.368 176.094 -0.099 0.000 1.179 43 V CA -0.650 61.609 62.300 -0.068 0.000 1.022 43 V CB -0.664 31.162 31.823 0.005 0.000 1.228 43 V HN 0.557 nan 8.190 nan 0.000 0.487 44 H N 2.808 121.912 119.070 0.057 0.000 3.145 44 H HA 0.160 4.716 4.556 0.000 0.000 0.263 44 H C 0.331 175.682 175.328 0.038 0.000 1.057 44 H CA -0.003 56.068 56.048 0.038 0.000 1.477 44 H CB 0.277 30.052 29.762 0.022 0.000 1.529 44 H HN 0.459 nan 8.280 nan 0.000 0.508 45 T N 2.260 116.883 114.554 0.115 0.000 2.794 45 T HA 0.588 4.938 4.350 -0.000 0.000 0.280 45 T C 0.270 175.028 174.700 0.096 0.000 0.987 45 T CA -0.840 61.317 62.100 0.096 0.000 0.993 45 T CB 1.691 70.603 68.868 0.072 0.000 0.939 45 T HN 0.663 nan 8.240 nan 0.000 0.449 46 A N 2.742 125.620 122.820 0.096 0.000 2.393 46 A HA 0.658 4.978 4.320 -0.000 0.000 0.306 46 A C -1.544 176.117 177.584 0.128 0.000 1.050 46 A CA -0.817 51.278 52.037 0.097 0.000 0.724 46 A CB 1.091 20.126 19.000 0.059 0.000 1.248 46 A HN 0.831 nan 8.150 nan 0.000 0.424 47 Y N 1.916 122.224 120.300 0.014 0.000 2.341 47 Y HA 0.446 4.996 4.550 -0.000 0.000 0.340 47 Y C -0.253 175.651 175.900 0.007 0.000 0.997 47 Y CA -0.595 57.511 58.100 0.010 0.000 1.149 47 Y CB 1.155 39.621 38.460 0.009 0.000 1.171 47 Y HN 0.648 nan 8.280 nan 0.000 0.494 48 D N 5.446 125.482 120.400 -0.607 0.000 2.500 48 D HA 0.045 4.685 4.640 -0.000 0.000 0.219 48 D C 0.931 176.762 176.300 -0.782 0.000 1.137 48 D CA -0.119 53.586 54.000 -0.491 0.000 0.946 48 D CB 0.388 41.023 40.800 -0.275 0.000 1.022 48 D HN 0.850 nan 8.370 nan 0.000 0.518 49 E N 0.790 120.602 120.200 -0.648 0.000 2.118 49 E HA -0.204 4.146 4.350 -0.000 0.000 0.195 49 E C 1.337 177.847 176.600 -0.149 0.000 0.992 49 E CA 0.994 57.208 56.400 -0.310 0.000 0.804 49 E CB -0.097 29.657 29.700 0.089 0.000 0.741 49 E HN 0.180 nan 8.360 nan 0.000 0.458 50 S N 0.412 116.035 115.700 -0.128 0.000 2.383 50 S HA -0.143 4.327 4.470 -0.000 0.000 0.229 50 S C 2.034 176.588 174.600 -0.077 0.000 1.030 50 S CA 1.822 59.978 58.200 -0.073 0.000 1.002 50 S CB -0.362 62.800 63.200 -0.062 0.000 0.829 50 S HN 0.675 nan 8.310 nan 0.000 0.467 51 T N -1.968 112.513 114.554 -0.122 0.000 3.054 51 T HA 0.245 4.595 4.350 -0.000 0.000 0.255 51 T C 0.155 174.793 174.700 -0.102 0.000 1.035 51 T CA 0.395 62.438 62.100 -0.095 0.000 0.941 51 T CB -0.107 68.707 68.868 -0.090 0.000 1.026 51 T HN 0.170 nan 8.240 nan 0.000 0.533 52 D N 2.367 122.669 120.400 -0.163 0.000 2.689 52 D HA -0.154 4.486 4.640 -0.000 0.000 0.237 52 D C -0.429 175.832 176.300 -0.066 0.000 1.148 52 D CA 0.984 54.929 54.000 -0.090 0.000 0.656 52 D CB -1.254 39.577 40.800 0.053 0.000 1.050 52 D HN 0.897 nan 8.370 nan 0.000 0.426 53 E N -0.515 119.555 120.200 -0.216 0.000 2.314 53 E HA 0.473 4.823 4.350 -0.000 0.000 0.272 53 E C -0.611 175.945 176.600 -0.074 0.000 0.884 53 E CA -1.160 55.194 56.400 -0.077 0.000 0.753 53 E CB 1.075 30.738 29.700 -0.063 0.000 1.213 53 E HN 0.036 nan 8.360 nan 0.000 0.432 54 N N 1.512 120.254 118.700 0.070 0.000 2.414 54 N HA 0.189 4.929 4.740 -0.000 0.000 0.256 54 N C -0.771 174.769 175.510 0.050 0.000 1.029 54 N CA -0.278 52.840 53.050 0.113 0.000 0.948 54 N CB 1.866 40.444 38.487 0.152 0.000 1.102 54 N HN 0.246 nan 8.380 nan 0.000 0.496 55 V N 3.875 123.809 119.914 0.033 0.000 2.432 55 V HA 0.349 4.469 4.120 -0.000 0.000 0.275 55 V C 0.369 176.494 176.094 0.052 0.000 1.043 55 V CA -0.248 62.067 62.300 0.025 0.000 0.925 55 V CB 0.714 32.540 31.823 0.004 0.000 0.985 55 V HN 0.537 nan 8.190 nan 0.000 0.466 56 M N 6.129 125.762 119.600 0.055 0.000 2.134 56 M HA 0.466 4.946 4.480 -0.000 0.000 0.310 56 M C -1.121 175.236 176.300 0.094 0.000 0.966 56 M CA -0.570 54.778 55.300 0.080 0.000 0.922 56 M CB 1.944 34.589 32.600 0.075 0.000 1.537 56 M HN 0.475 nan 8.290 nan 0.000 0.424 57 L N 5.529 126.833 121.223 0.135 0.000 2.272 57 L HA 0.578 4.918 4.340 -0.000 0.000 0.289 57 L C -1.324 175.701 176.870 0.259 0.000 1.032 57 L CA -0.189 54.745 54.840 0.156 0.000 0.810 57 L CB 0.669 42.793 42.059 0.109 0.000 1.205 57 L HN 0.631 nan 8.230 nan 0.000 0.422 58 L N 5.456 126.825 121.223 0.243 0.000 2.275 58 L HA 0.631 4.971 4.340 -0.000 0.000 0.288 58 L C 0.241 177.319 176.870 0.347 0.000 1.046 58 L CA -0.442 54.583 54.840 0.308 0.000 0.805 58 L CB 1.344 43.641 42.059 0.395 0.000 1.193 58 L HN 0.752 nan 8.230 nan 0.000 0.426 59 T N -1.361 113.385 114.554 0.321 0.000 2.838 59 T HA 0.517 4.867 4.350 -0.000 0.000 0.292 59 T C 0.008 174.815 174.700 0.178 0.000 1.113 59 T CA -0.809 61.464 62.100 0.288 0.000 1.008 59 T CB 1.697 70.781 68.868 0.361 0.000 1.259 59 T HN 0.534 nan 8.240 nan 0.000 0.520 60 S N 0.385 116.158 115.700 0.123 0.000 2.608 60 S HA 0.367 4.837 4.470 -0.000 0.000 0.261 60 S C -0.018 174.595 174.600 0.022 0.000 1.314 60 S CA -0.657 57.548 58.200 0.009 0.000 0.992 60 S CB 0.100 63.289 63.200 -0.018 0.000 0.935 60 S HN 0.862 nan 8.310 nan 0.000 0.564 61 D N 0.351 120.714 120.400 -0.061 0.000 2.361 61 D HA 0.452 5.092 4.640 -0.000 0.000 0.239 61 D C 0.389 176.513 176.300 -0.292 0.000 1.200 61 D CA 0.270 54.211 54.000 -0.098 0.000 0.915 61 D CB 0.523 41.263 40.800 -0.100 0.000 1.170 61 D HN 0.845 nan 8.370 nan 0.000 0.444 62 A N 1.899 124.446 122.820 -0.454 0.000 2.466 62 A HA 0.312 4.632 4.320 -0.000 0.000 0.238 62 A C -1.577 175.726 177.584 -0.468 0.000 1.074 62 A CA -0.668 50.804 52.037 -0.941 0.000 0.774 62 A CB -0.038 18.612 19.000 -0.582 0.000 1.015 62 A HN 0.622 nan 8.150 nan 0.000 0.498 63 P HA 0.090 nan 4.420 nan 0.000 0.255 63 P C 0.922 177.933 177.300 -0.482 0.000 1.248 63 P CA 0.144 62.914 63.100 -0.550 0.000 0.807 63 P CB 0.414 32.014 31.700 -0.167 0.000 1.150 64 E N 0.168 120.154 120.200 -0.356 0.000 2.058 64 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 64 E C -0.010 176.593 176.600 0.004 0.000 0.997 64 E CA 0.942 57.260 56.400 -0.136 0.000 0.801 64 E CB -0.431 29.210 29.700 -0.099 0.000 0.746 64 E HN 0.221 nan 8.360 nan 0.000 0.450 65 Y N 0.348 120.674 120.300 0.043 0.000 3.054 65 Y HA -0.259 4.291 4.550 0.000 0.000 0.210 65 Y C 0.454 176.388 175.900 0.057 0.000 1.212 65 Y CA 0.866 59.006 58.100 0.067 0.000 1.118 65 Y CB -1.904 36.586 38.460 0.050 0.000 1.292 65 Y HN -0.058 nan 8.280 nan 0.000 0.533 66 K N 1.887 122.390 120.400 0.172 0.000 2.276 66 K HA 0.309 4.629 4.320 -0.000 0.000 0.285 66 K C -2.551 174.152 176.600 0.171 0.000 1.062 66 K CA -1.828 54.543 56.287 0.140 0.000 0.918 66 K CB 0.907 33.466 32.500 0.097 0.000 1.055 66 K HN -0.112 nan 8.250 nan 0.000 0.477 67 P HA -0.094 nan 4.420 nan 0.000 0.262 67 P C -0.895 176.558 177.300 0.254 0.000 1.182 67 P CA 0.124 63.328 63.100 0.173 0.000 0.761 67 P CB 0.295 32.055 31.700 0.101 0.000 0.795 68 W N 4.763 126.094 121.300 0.051 0.000 3.097 68 W HA 0.561 5.221 4.660 -0.000 0.000 0.245 68 W C -0.625 175.913 176.519 0.032 0.000 1.120 68 W CA 0.913 58.281 57.345 0.039 0.000 1.468 68 W CB 0.620 30.105 29.460 0.042 0.000 0.851 68 W HN 0.460 nan 8.180 nan 0.000 0.692 69 A N 1.003 123.837 122.820 0.023 0.000 2.590 69 A HA 0.530 4.850 4.320 -0.000 0.000 0.294 69 A C -2.580 174.986 177.584 -0.029 0.000 1.046 69 A CA -0.550 51.377 52.037 -0.184 0.000 0.684 69 A CB 0.699 19.386 19.000 -0.520 0.000 1.279 69 A HN 0.233 nan 8.150 nan 0.000 0.415 70 L N 1.369 122.559 121.223 -0.056 0.000 2.362 70 L HA 0.844 5.184 4.340 -0.000 0.000 0.275 70 L C -1.083 175.772 176.870 -0.024 0.000 0.998 70 L CA -0.498 54.335 54.840 -0.011 0.000 0.820 70 L CB 1.849 43.901 42.059 -0.012 0.000 1.270 70 L HN 0.641 nan 8.230 nan 0.000 0.415 71 V N 5.837 125.753 119.914 0.003 0.000 2.769 71 V HA 0.570 4.690 4.120 -0.000 0.000 0.312 71 V C -0.408 175.691 176.094 0.009 0.000 1.061 71 V CA -0.473 61.827 62.300 -0.000 0.000 0.931 71 V CB 2.091 33.923 31.823 0.015 0.000 1.010 71 V HN 0.609 nan 8.190 nan 0.000 0.433 72 I N 3.554 124.125 120.570 0.001 0.000 2.493 72 I HA 0.401 4.571 4.170 -0.000 0.000 0.279 72 I C -0.344 175.777 176.117 0.006 0.000 1.045 72 I CA -0.176 61.125 61.300 0.002 0.000 1.106 72 I CB 1.541 39.535 38.000 -0.010 0.000 1.216 72 I HN 0.663 nan 8.210 nan 0.000 0.459 73 Q N 5.610 125.422 119.800 0.019 0.000 2.241 73 Q HA 0.292 4.632 4.340 -0.000 0.000 0.254 73 Q C -0.964 175.053 176.000 0.029 0.000 0.917 73 Q CA -0.722 55.096 55.803 0.025 0.000 0.919 73 Q CB 1.790 30.550 28.738 0.036 0.000 1.237 73 Q HN 0.667 nan 8.270 nan 0.000 0.434 74 D N 1.342 121.757 120.400 0.024 0.000 2.529 74 D HA 0.090 4.730 4.640 -0.000 0.000 0.273 74 D C 0.573 176.900 176.300 0.044 0.000 1.197 74 D CA -0.184 53.832 54.000 0.027 0.000 1.070 74 D CB 0.532 41.340 40.800 0.013 0.000 1.134 74 D HN 0.577 nan 8.370 nan 0.000 0.590 75 S N -0.526 115.202 115.700 0.047 0.000 2.440 75 S HA -0.216 4.254 4.470 -0.000 0.000 0.238 75 S C 1.362 175.984 174.600 0.036 0.000 1.010 75 S CA 1.107 59.339 58.200 0.054 0.000 0.972 75 S CB -0.900 62.331 63.200 0.051 0.000 0.774 75 S HN 0.586 nan 8.310 nan 0.000 0.501 76 N N 1.145 119.861 118.700 0.027 0.000 2.331 76 N HA 0.164 4.904 4.740 -0.000 0.000 0.180 76 N C 1.255 176.776 175.510 0.020 0.000 1.019 76 N CA 0.541 53.602 53.050 0.020 0.000 0.881 76 N CB -0.121 38.375 38.487 0.014 0.000 0.972 76 N HN 0.630 nan 8.380 nan 0.000 0.435 77 G N 0.591 109.405 108.800 0.024 0.000 2.176 77 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.232 77 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.232 77 G C -0.397 174.515 174.900 0.019 0.000 0.986 77 G CA -0.327 44.787 45.100 0.023 0.000 0.643 77 G HN 0.331 nan 8.290 nan 0.000 0.522 78 E N 1.302 121.512 120.200 0.016 0.000 2.216 78 E HA 0.488 4.838 4.350 -0.000 0.000 0.279 78 E C -0.138 176.468 176.600 0.011 0.000 0.997 78 E CA -0.686 55.721 56.400 0.011 0.000 0.817 78 E CB 0.842 30.547 29.700 0.008 0.000 1.096 78 E HN 0.562 nan 8.360 nan 0.000 0.393 79 N N 2.448 121.153 118.700 0.008 0.000 2.258 79 N HA 0.267 5.007 4.740 -0.000 0.000 0.299 79 N C -0.921 174.586 175.510 -0.005 0.000 1.047 79 N CA -0.896 52.157 53.050 0.005 0.000 0.814 79 N CB 1.940 40.433 38.487 0.011 0.000 1.413 79 N HN 0.155 nan 8.380 nan 0.000 0.478 80 K N 2.095 122.489 120.400 -0.009 0.000 2.310 80 K HA 0.336 4.656 4.320 -0.000 0.000 0.290 80 K C -0.247 176.337 176.600 -0.027 0.000 1.077 80 K CA -0.205 56.071 56.287 -0.018 0.000 0.922 80 K CB 0.782 33.271 32.500 -0.019 0.000 1.057 80 K HN 0.480 nan 8.250 nan 0.000 0.479 81 I N 3.288 123.835 120.570 -0.039 0.000 2.353 81 I HA 0.198 4.368 4.170 -0.000 0.000 0.293 81 I C 0.104 176.172 176.117 -0.080 0.000 0.992 81 I CA -0.395 60.868 61.300 -0.062 0.000 1.268 81 I CB 1.097 39.052 38.000 -0.075 0.000 1.387 81 I HN 0.376 nan 8.210 nan 0.000 0.478 82 K N 7.231 127.573 120.400 -0.097 0.000 2.545 82 K HA 0.429 4.749 4.320 -0.000 0.000 0.252 82 K C -1.090 175.417 176.600 -0.155 0.000 0.948 82 K CA -0.782 55.444 56.287 -0.102 0.000 0.827 82 K CB 1.053 33.511 32.500 -0.069 0.000 1.128 82 K HN 0.416 nan 8.250 nan 0.000 0.429 83 M N 4.867 124.355 119.600 -0.187 0.000 2.217 83 M HA 0.292 4.772 4.480 -0.000 0.000 0.354 83 M C -0.189 176.008 176.300 -0.171 0.000 1.225 83 M CA -0.160 54.979 55.300 -0.268 0.000 1.137 83 M CB 0.169 32.610 32.600 -0.265 0.000 1.576 83 M HN 0.566 nan 8.290 nan 0.000 0.461 84 L N 0.000 121.123 121.223 -0.167 0.000 2.949 84 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 84 L CA 0.000 54.801 54.840 -0.064 0.000 0.813 84 L CB 0.000 42.046 42.059 -0.021 0.000 0.961 84 L HN 0.000 nan 8.230 nan 0.000 0.502