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 2k5x_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELKHSISDY TEAEFLQLVT TICNADTSSE EELVKLVTHF EEMTEHPSGS DATA SEQUENCE DLIYYPKEGD DDSPSGIVNT VKQWRAANGK SGFKQG 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 0.000 176.278 176.300 -0.037 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.024 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.019 0.000 1.302 2 E N 1.907 122.091 120.200 -0.026 0.000 2.515 2 E HA 0.087 nan 4.350 nan 0.000 0.315 2 E C -1.128 175.453 176.600 -0.031 0.000 1.523 2 E CA -0.093 56.288 56.400 -0.032 0.000 1.704 2 E CB -2.453 27.239 29.700 -0.013 0.000 1.395 2 E HN 0.075 8.426 8.360 -0.015 0.000 0.490 3 L N -0.616 120.567 121.223 -0.067 0.000 2.344 3 L HA 0.157 nan 4.340 nan 0.000 0.272 3 L C 0.108 176.889 176.870 -0.148 0.000 1.035 3 L CA -0.916 53.906 54.840 -0.029 0.000 0.807 3 L CB 1.277 43.284 42.059 -0.087 0.000 1.237 3 L HN -0.544 7.566 8.230 -0.102 0.059 0.442 4 K N 0.896 121.289 120.400 -0.011 0.000 2.098 4 K HA 0.092 nan 4.320 nan 0.000 0.261 4 K C -0.543 176.027 176.600 -0.050 0.000 0.987 4 K CA -0.551 55.626 56.287 -0.183 0.000 0.916 4 K CB 0.780 33.024 32.500 -0.426 0.000 1.039 4 K HN 0.091 8.517 8.250 0.293 0.000 0.455 5 H N 0.470 119.557 119.070 0.029 0.000 2.470 5 H HA 0.107 nan 4.556 nan 0.000 0.289 5 H C -0.693 174.681 175.328 0.077 0.000 1.033 5 H CA 1.563 57.640 56.048 0.049 0.000 1.331 5 H CB 0.715 30.486 29.762 0.015 0.000 1.414 5 H HN 0.161 8.398 8.280 -0.072 0.000 0.545 6 S N -5.109 110.714 115.700 0.205 0.000 2.663 6 S HA 0.062 nan 4.470 nan 0.000 0.264 6 S C -0.304 174.418 174.600 0.204 0.000 1.112 6 S CA -0.497 57.803 58.200 0.167 0.000 0.823 6 S CB 1.613 64.873 63.200 0.100 0.000 1.111 6 S HN -0.657 7.712 8.310 0.164 0.039 0.476 7 I N 3.075 123.703 120.570 0.096 0.000 2.194 7 I HA -0.400 nan 4.170 nan 0.000 0.246 7 I C -0.028 176.135 176.117 0.076 0.000 1.093 7 I CA 3.098 64.398 61.300 0.000 0.000 1.355 7 I CB 0.247 37.946 38.000 -0.502 0.000 1.046 7 I HN 0.330 8.449 8.210 0.003 0.094 0.413 8 S N -3.118 112.590 115.700 0.014 0.000 2.711 8 S HA -0.289 nan 4.470 nan 0.000 0.237 8 S C -0.160 174.492 174.600 0.087 0.000 0.971 8 S CA 2.193 60.420 58.200 0.045 0.000 0.964 8 S CB -1.096 62.112 63.200 0.013 0.000 0.775 8 S HN 0.205 8.493 8.310 -0.008 0.017 0.540 9 D N -1.044 119.421 120.400 0.109 0.000 2.563 9 D HA 0.208 nan 4.640 nan 0.000 0.237 9 D C -1.808 174.519 176.300 0.045 0.000 1.282 9 D CA -0.543 53.492 54.000 0.059 0.000 0.816 9 D CB 1.569 42.373 40.800 0.007 0.000 1.066 9 D HN -0.842 7.564 8.370 0.119 0.035 0.501 10 Y N -1.035 119.333 120.300 0.114 0.000 2.361 10 Y HA 0.399 nan 4.550 nan 0.000 0.332 10 Y C -0.456 175.544 175.900 0.167 0.000 1.101 10 Y CA -0.868 57.330 58.100 0.163 0.000 1.137 10 Y CB 2.058 40.674 38.460 0.260 0.000 1.207 10 Y HN 0.371 8.819 8.280 0.454 0.104 0.463 11 T N -1.155 113.556 114.554 0.261 0.000 2.899 11 T HA 0.270 nan 4.350 nan 0.000 0.284 11 T C 1.050 175.785 174.700 0.059 0.000 1.004 11 T CA -2.265 59.911 62.100 0.125 0.000 1.043 11 T CB 1.335 70.239 68.868 0.060 0.000 1.013 11 T HN -0.143 8.483 8.240 0.232 -0.247 0.518 12 E N 1.985 122.044 120.200 -0.235 0.000 2.160 12 E HA -0.478 nan 4.350 nan 0.000 0.195 12 E C 1.553 178.091 176.600 -0.103 0.000 0.991 12 E CA 3.098 59.243 56.400 -0.425 0.000 0.810 12 E CB -0.547 28.741 29.700 -0.686 0.000 0.742 12 E HN 0.659 8.836 8.360 -0.306 0.000 0.466 13 A N -1.291 121.503 122.820 -0.044 0.000 1.969 13 A HA -0.170 nan 4.320 nan 0.000 0.218 13 A C 2.484 180.105 177.584 0.061 0.000 1.169 13 A CA 2.596 54.635 52.037 0.003 0.000 0.635 13 A CB -1.034 17.966 19.000 -0.001 0.000 0.810 13 A HN 0.205 8.309 8.150 -0.077 0.000 0.445 14 E N -0.117 120.162 120.200 0.131 0.000 2.051 14 E HA -0.338 nan 4.350 nan 0.000 0.192 14 E C 2.218 178.954 176.600 0.227 0.000 0.991 14 E CA 2.526 59.057 56.400 0.219 0.000 0.799 14 E CB -0.080 29.827 29.700 0.345 0.000 0.748 14 E HN -0.551 7.884 8.360 0.125 0.000 0.449 15 F N 0.940 120.888 119.950 -0.003 0.000 2.161 15 F HA -0.310 nan 4.527 nan 0.000 0.300 15 F C 1.786 177.531 175.800 -0.091 0.000 1.089 15 F CA 3.268 61.148 58.000 -0.200 0.000 1.282 15 F CB 0.209 39.183 39.000 -0.044 0.000 1.010 15 F HN -0.691 7.817 8.300 0.346 0.000 0.485 16 L N -1.555 119.705 121.223 0.061 0.000 2.042 16 L HA -0.494 nan 4.340 nan 0.000 0.210 16 L C 1.622 178.437 176.870 -0.091 0.000 1.076 16 L CA 3.441 58.260 54.840 -0.036 0.000 0.749 16 L CB -0.331 41.723 42.059 -0.008 0.000 0.893 16 L HN 0.408 8.743 8.230 0.175 0.000 0.432 17 Q N -0.451 119.323 119.800 -0.044 0.000 2.046 17 Q HA -0.331 nan 4.340 nan 0.000 0.200 17 Q C 2.414 178.364 176.000 -0.082 0.000 0.975 17 Q CA 3.265 59.045 55.803 -0.039 0.000 0.836 17 Q CB -0.027 28.722 28.738 0.018 0.000 0.896 17 Q HN -0.649 7.546 8.270 0.003 0.077 0.428 18 L N -1.032 120.121 121.223 -0.118 0.000 2.042 18 L HA -0.331 nan 4.340 nan 0.000 0.210 18 L C 2.112 178.821 176.870 -0.268 0.000 1.076 18 L CA 3.363 58.100 54.840 -0.172 0.000 0.749 18 L CB -0.091 41.837 42.059 -0.219 0.000 0.893 18 L HN -0.073 8.116 8.230 -0.068 0.000 0.432 19 V N -1.895 117.792 119.914 -0.379 0.000 2.379 19 V HA -0.484 nan 4.120 nan 0.000 0.245 19 V C 2.041 177.975 176.094 -0.267 0.000 1.044 19 V CA 4.465 66.525 62.300 -0.400 0.000 1.036 19 V CB -1.198 30.340 31.823 -0.474 0.000 0.664 19 V HN -0.249 7.674 8.190 -0.444 0.000 0.453 20 T N 1.614 116.054 114.554 -0.191 0.000 2.665 20 T HA -0.406 nan 4.350 nan 0.000 0.268 20 T C 1.795 176.425 174.700 -0.116 0.000 1.035 20 T CA 5.135 67.155 62.100 -0.134 0.000 1.151 20 T CB -0.756 68.057 68.868 -0.091 0.000 0.862 20 T HN 0.388 8.517 8.240 -0.185 0.000 0.438 21 T N 4.847 119.338 114.554 -0.104 0.000 2.665 21 T HA -0.364 nan 4.350 nan 0.000 0.268 21 T C 1.721 176.371 174.700 -0.084 0.000 1.035 21 T CA 4.908 66.963 62.100 -0.076 0.000 1.151 21 T CB -0.776 68.057 68.868 -0.059 0.000 0.862 21 T HN -0.459 7.692 8.240 -0.116 0.019 0.438 22 I N 0.821 121.313 120.570 -0.130 0.000 2.142 22 I HA -0.421 nan 4.170 nan 0.000 0.240 22 I C 1.906 177.932 176.117 -0.152 0.000 1.078 22 I CA 4.491 65.703 61.300 -0.146 0.000 1.343 22 I CB -0.058 37.794 38.000 -0.245 0.000 1.046 22 I HN -0.382 7.724 8.210 -0.153 0.012 0.405 23 C N -1.960 117.227 119.300 -0.189 0.000 2.522 23 C HA -0.157 nan 4.460 nan 0.000 0.271 23 C C 1.151 176.076 174.990 -0.109 0.000 1.425 23 C CA 1.971 60.878 59.018 -0.185 0.000 1.751 23 C CB -1.608 26.003 27.740 -0.215 0.000 1.775 23 C HN 0.222 8.140 8.230 -0.195 0.195 0.557 24 N N -1.353 117.298 118.700 -0.082 0.000 2.184 24 N HA 0.096 nan 4.740 nan 0.000 0.206 24 N C -0.556 174.934 175.510 -0.034 0.000 1.151 24 N CA -0.019 53.000 53.050 -0.052 0.000 0.878 24 N CB 1.145 39.603 38.487 -0.047 0.000 1.014 24 N HN -0.625 7.701 8.380 -0.089 0.000 0.512 25 A N -0.481 122.322 122.820 -0.029 0.000 2.466 25 A HA -0.320 nan 4.320 nan 0.000 0.295 25 A C -0.204 177.373 177.584 -0.012 0.000 1.465 25 A CA 1.046 53.077 52.037 -0.010 0.000 0.744 25 A CB -1.336 17.667 19.000 0.005 0.000 1.098 25 A HN -0.168 7.779 8.150 -0.045 0.176 0.402 26 D N 0.507 120.895 120.400 -0.020 0.000 3.032 26 D HA 0.017 nan 4.640 nan 0.000 0.241 26 D C -0.710 175.585 176.300 -0.007 0.000 1.196 26 D CA 0.358 54.348 54.000 -0.016 0.000 0.927 26 D CB -0.449 40.337 40.800 -0.024 0.000 1.129 26 D HN 0.302 8.656 8.370 -0.027 0.000 0.458 27 T N -3.630 110.922 114.554 -0.003 0.000 2.645 27 T HA 0.265 nan 4.350 nan 0.000 0.300 27 T C -0.254 174.448 174.700 0.003 0.000 1.210 27 T CA -0.283 61.819 62.100 0.003 0.000 1.034 27 T CB 2.325 71.198 68.868 0.008 0.000 1.537 27 T HN -0.558 7.626 8.240 -0.003 0.055 0.492 28 S N -0.082 115.621 115.700 0.005 0.000 2.514 28 S HA 0.166 nan 4.470 nan 0.000 0.223 28 S C 0.054 174.656 174.600 0.003 0.000 1.046 28 S CA 0.620 58.822 58.200 0.003 0.000 0.914 28 S CB 0.945 64.147 63.200 0.004 0.000 0.807 28 S HN 0.361 8.786 8.310 0.007 -0.111 0.497 29 S N 0.941 116.645 115.700 0.005 0.000 2.542 29 S HA 0.291 nan 4.470 nan 0.000 0.293 29 S C -0.035 174.569 174.600 0.006 0.000 1.089 29 S CA -0.861 57.342 58.200 0.004 0.000 0.961 29 S CB 2.530 65.733 63.200 0.004 0.000 1.062 29 S HN -0.340 8.266 8.310 0.007 -0.292 0.483 30 E N 5.294 125.495 120.200 0.002 0.000 2.136 30 E HA -0.457 nan 4.350 nan 0.000 0.202 30 E C 1.073 177.675 176.600 0.004 0.000 1.019 30 E CA 3.838 60.238 56.400 -0.001 0.000 0.819 30 E CB 0.115 29.810 29.700 -0.009 0.000 0.739 30 E HN 0.782 9.141 8.360 -0.000 0.000 0.458 31 E N -4.448 115.755 120.200 0.005 0.000 2.418 31 E HA -0.218 nan 4.350 nan 0.000 0.197 31 E C 0.794 177.403 176.600 0.015 0.000 1.026 31 E CA 1.771 58.176 56.400 0.008 0.000 0.862 31 E CB -0.481 29.221 29.700 0.005 0.000 0.799 31 E HN 0.307 8.644 8.360 0.004 0.025 0.518 32 E N -1.665 118.546 120.200 0.018 0.000 2.008 32 E HA -0.232 nan 4.350 nan 0.000 0.191 32 E C 2.167 178.790 176.600 0.037 0.000 0.986 32 E CA 2.140 58.556 56.400 0.027 0.000 0.807 32 E CB 0.276 29.990 29.700 0.023 0.000 0.766 32 E HN -0.489 7.712 8.360 0.014 0.167 0.450 33 L N -0.126 121.117 121.223 0.034 0.000 2.131 33 L HA -0.244 nan 4.340 nan 0.000 0.210 33 L C 1.960 178.869 176.870 0.065 0.000 1.092 33 L CA 2.846 57.715 54.840 0.048 0.000 0.759 33 L CB -0.175 41.912 42.059 0.046 0.000 0.903 33 L HN -0.632 7.613 8.230 0.025 0.000 0.435 34 V N -0.517 119.423 119.914 0.043 0.000 2.490 34 V HA -0.519 nan 4.120 nan 0.000 0.250 34 V C 1.393 177.526 176.094 0.064 0.000 1.061 34 V CA 4.419 66.745 62.300 0.044 0.000 1.064 34 V CB -0.566 31.267 31.823 0.015 0.000 0.670 34 V HN 0.183 8.389 8.190 0.026 0.000 0.461 35 K N -0.902 119.534 120.400 0.060 0.000 2.186 35 K HA -0.110 nan 4.320 nan 0.000 0.202 35 K C 2.328 178.996 176.600 0.114 0.000 1.052 35 K CA 3.071 59.400 56.287 0.070 0.000 0.965 35 K CB -0.139 32.389 32.500 0.046 0.000 0.746 35 K HN -0.007 8.087 8.250 0.055 0.189 0.457 36 L N -0.245 121.047 121.223 0.116 0.000 2.046 36 L HA -0.227 nan 4.340 nan 0.000 0.208 36 L C 2.192 179.164 176.870 0.170 0.000 1.077 36 L CA 3.370 58.296 54.840 0.145 0.000 0.747 36 L CB -1.164 40.943 42.059 0.081 0.000 0.896 36 L HN 0.134 8.417 8.230 0.088 0.000 0.432 37 V N -0.583 119.419 119.914 0.147 0.000 2.453 37 V HA -0.404 nan 4.120 nan 0.000 0.247 37 V C 1.676 177.922 176.094 0.254 0.000 1.048 37 V CA 4.411 66.826 62.300 0.190 0.000 1.049 37 V CB -0.378 31.567 31.823 0.203 0.000 0.672 37 V HN 0.004 8.271 8.190 0.128 0.000 0.457 38 T N 2.556 117.227 114.554 0.194 0.000 2.821 38 T HA -0.263 nan 4.350 nan 0.000 0.267 38 T C 1.465 176.287 174.700 0.204 0.000 1.046 38 T CA 4.951 67.149 62.100 0.164 0.000 1.139 38 T CB -0.642 68.288 68.868 0.102 0.000 0.871 38 T HN -0.413 7.922 8.240 0.158 0.000 0.454 39 H N 3.235 122.383 119.070 0.131 0.000 2.299 39 H HA -0.236 nan 4.556 nan 0.000 0.302 39 H C 1.401 176.835 175.328 0.177 0.000 1.078 39 H CA 2.166 58.298 56.048 0.141 0.000 1.323 39 H CB -0.183 29.671 29.762 0.153 0.000 1.381 39 H HN -0.335 8.120 8.280 0.292 0.000 0.498 40 F N -0.068 119.981 119.950 0.165 0.000 2.063 40 F HA -0.522 nan 4.527 nan 0.000 0.298 40 F C 1.895 177.771 175.800 0.127 0.000 1.105 40 F CA 3.555 61.593 58.000 0.064 0.000 1.215 40 F CB 0.043 39.008 39.000 -0.057 0.000 0.972 40 F HN -0.370 8.171 8.300 0.402 0.000 0.483 41 E N -1.687 118.490 120.200 -0.038 0.000 2.047 41 E HA -0.375 nan 4.350 nan 0.000 0.191 41 E C 2.033 178.569 176.600 -0.108 0.000 0.987 41 E CA 3.267 59.566 56.400 -0.167 0.000 0.799 41 E CB -0.108 29.606 29.700 0.023 0.000 0.752 41 E HN -0.669 7.843 8.360 0.252 0.000 0.449 42 E N -1.839 118.373 120.200 0.020 0.000 2.358 42 E HA -0.193 nan 4.350 nan 0.000 0.195 42 E C 1.904 178.534 176.600 0.050 0.000 1.010 42 E CA 1.772 58.192 56.400 0.034 0.000 0.856 42 E CB -0.224 29.514 29.700 0.064 0.000 0.795 42 E HN -0.702 7.707 8.360 0.081 0.000 0.504 43 M N -2.577 117.069 119.600 0.077 0.000 2.357 43 M HA 0.027 nan 4.480 nan 0.000 0.266 43 M C 1.840 178.109 176.300 -0.052 0.000 1.095 43 M CA 1.442 56.794 55.300 0.088 0.000 1.156 43 M CB 0.394 33.137 32.600 0.238 0.000 1.365 43 M HN -0.470 7.857 8.290 0.104 0.025 0.447 44 T N -1.607 112.836 114.554 -0.184 0.000 3.060 44 T HA 0.022 nan 4.350 nan 0.000 0.249 44 T C 1.140 175.718 174.700 -0.203 0.000 1.079 44 T CA 1.051 62.983 62.100 -0.280 0.000 1.013 44 T CB -0.466 68.132 68.868 -0.451 0.000 0.975 44 T HN -0.532 7.588 8.240 -0.201 0.000 0.518 45 E N -2.455 117.652 120.200 -0.155 0.000 4.520 45 E HA -0.438 nan 4.350 nan 0.000 0.303 45 E C -0.599 175.910 176.600 -0.151 0.000 0.697 45 E CA 2.330 58.685 56.400 -0.074 0.000 1.710 45 E CB -1.784 27.953 29.700 0.062 0.000 1.812 45 E HN -0.116 8.107 8.360 -0.149 0.047 0.436 46 H N 4.645 123.364 119.070 -0.586 0.000 3.231 46 H HA -0.080 nan 4.556 nan 0.000 0.280 46 H C -0.280 174.839 175.328 -0.349 0.000 0.901 46 H CA -0.279 55.295 56.048 -0.790 0.000 1.414 46 H CB 0.330 29.421 29.762 -1.118 0.000 1.433 46 H HN -0.559 7.317 8.280 -0.514 0.096 0.549 47 P HA -0.164 nan 4.420 nan 0.000 0.215 47 P C -0.003 177.148 177.300 -0.247 0.000 1.153 47 P CA 1.957 64.898 63.100 -0.266 0.000 0.853 47 P CB -0.037 31.574 31.700 -0.149 0.000 0.788 48 S N -3.015 112.453 115.700 -0.388 0.000 2.406 48 S HA -0.101 nan 4.470 nan 0.000 0.228 48 S C 1.216 175.814 174.600 -0.004 0.000 1.020 48 S CA 0.929 59.020 58.200 -0.183 0.000 0.965 48 S CB -0.023 63.062 63.200 -0.193 0.000 0.798 48 S HN -0.312 7.616 8.310 -0.636 0.000 0.488 49 G N 1.434 110.268 108.800 0.057 0.000 2.805 49 G HA2 -0.577 nan 3.960 nan 0.000 0.360 49 G HA3 -0.577 nan 3.960 nan 0.000 0.360 49 G C 1.023 176.169 174.900 0.410 0.000 1.164 49 G CA 1.900 47.197 45.100 0.329 0.000 0.954 49 G HN -0.389 7.788 8.290 -0.188 0.000 0.597 50 S N 3.744 119.621 115.700 0.294 0.000 2.365 50 S HA -0.442 nan 4.470 nan 0.000 0.225 50 S C 1.657 176.406 174.600 0.247 0.000 1.039 50 S CA 2.750 61.114 58.200 0.273 0.000 1.033 50 S CB -0.108 63.263 63.200 0.285 0.000 0.887 50 S HN 0.224 8.678 8.310 0.241 0.000 0.447 51 D N 1.200 121.722 120.400 0.204 0.000 2.350 51 D HA -0.160 nan 4.640 nan 0.000 0.216 51 D C 1.765 178.141 176.300 0.126 0.000 0.968 51 D CA 2.191 56.308 54.000 0.196 0.000 0.894 51 D CB 0.069 40.969 40.800 0.168 0.000 0.909 51 D HN -0.423 8.052 8.370 0.174 0.000 0.520 52 L N -0.467 120.812 121.223 0.093 0.000 2.072 52 L HA -0.184 nan 4.340 nan 0.000 0.205 52 L C 0.818 177.637 176.870 -0.085 0.000 1.079 52 L CA 2.891 57.764 54.840 0.054 0.000 0.752 52 L CB 0.118 42.252 42.059 0.124 0.000 0.906 52 L HN -0.701 7.577 8.230 0.137 0.035 0.436 53 I N -2.540 117.891 120.570 -0.231 0.000 2.193 53 I HA -0.436 nan 4.170 nan 0.000 0.240 53 I C 1.820 177.654 176.117 -0.471 0.000 1.084 53 I CA 3.175 64.182 61.300 -0.488 0.000 1.365 53 I CB 0.313 37.812 38.000 -0.836 0.000 1.064 53 I HN -0.645 7.447 8.210 -0.197 0.000 0.410 54 Y N -4.183 115.982 120.300 -0.225 0.000 2.490 54 Y HA -0.164 nan 4.550 nan 0.000 0.285 54 Y C 0.085 175.537 175.900 -0.746 0.000 1.117 54 Y CA 2.410 60.259 58.100 -0.418 0.000 1.262 54 Y CB 0.833 39.072 38.460 -0.370 0.000 1.043 54 Y HN -0.677 7.516 8.280 -0.144 0.000 0.553 55 Y N -1.288 119.085 120.300 0.121 0.000 2.535 55 Y HA 0.278 nan 4.550 nan 0.000 0.341 55 Y C -2.297 173.629 175.900 0.042 0.000 1.041 55 Y CA -3.212 54.930 58.100 0.069 0.000 1.307 55 Y CB 0.373 38.867 38.460 0.058 0.000 1.095 55 Y HN -0.321 7.844 8.280 -0.011 0.108 0.534 56 P HA -0.073 nan 4.420 nan 0.000 0.264 56 P C -1.443 175.904 177.300 0.078 0.000 1.183 56 P CA -0.061 63.069 63.100 0.051 0.000 0.763 56 P CB 0.590 32.302 31.700 0.019 0.000 0.807 57 K N 3.908 124.345 120.400 0.062 0.000 2.205 57 K HA 0.120 nan 4.320 nan 0.000 0.279 57 K C -0.099 176.528 176.600 0.046 0.000 1.027 57 K CA -0.488 55.835 56.287 0.060 0.000 0.932 57 K CB 0.975 33.513 32.500 0.063 0.000 1.032 57 K HN 0.252 8.532 8.250 0.050 0.000 0.466 58 E N 2.204 122.430 120.200 0.044 0.000 2.217 58 E HA -0.174 nan 4.350 nan 0.000 0.279 58 E C 0.450 177.069 176.600 0.032 0.000 1.068 58 E CA 0.535 56.956 56.400 0.035 0.000 0.882 58 E CB -0.133 29.586 29.700 0.032 0.000 1.039 58 E HN 0.300 8.688 8.360 0.047 0.000 0.418 59 G N 7.212 116.028 108.800 0.027 0.000 2.428 59 G HA2 -0.267 nan 3.960 nan 0.000 0.199 59 G HA3 -0.267 nan 3.960 nan 0.000 0.199 59 G C -0.795 174.121 174.900 0.026 0.000 1.005 59 G CA -0.484 44.632 45.100 0.026 0.000 0.671 59 G HN 0.402 8.707 8.290 0.024 0.000 0.485 60 D N 2.395 122.811 120.400 0.027 0.000 2.225 60 D HA 0.103 nan 4.640 nan 0.000 0.249 60 D C -0.936 175.370 176.300 0.010 0.000 1.052 60 D CA 0.443 54.457 54.000 0.022 0.000 0.909 60 D CB 1.565 42.381 40.800 0.027 0.000 1.186 60 D HN -0.225 8.101 8.370 0.030 0.062 0.431 61 D N 0.263 120.665 120.400 0.004 0.000 2.365 61 D HA 0.024 nan 4.640 nan 0.000 0.237 61 D C 0.139 176.425 176.300 -0.022 0.000 1.190 61 D CA -0.398 53.597 54.000 -0.007 0.000 0.867 61 D CB 0.632 41.428 40.800 -0.007 0.000 1.050 61 D HN 0.199 8.574 8.370 0.008 0.000 0.491 62 D N 5.906 126.288 120.400 -0.030 0.000 2.848 62 D HA -0.062 nan 4.640 nan 0.000 0.232 62 D C -0.568 175.687 176.300 -0.074 0.000 1.107 62 D CA -0.044 53.923 54.000 -0.056 0.000 1.020 62 D CB -1.458 39.310 40.800 -0.053 0.000 1.148 62 D HN 0.184 8.542 8.370 -0.020 0.000 0.453 63 S N -0.283 115.375 115.700 -0.071 0.000 2.566 63 S HA 0.523 nan 4.470 nan 0.000 0.298 63 S C -0.580 173.962 174.600 -0.097 0.000 1.083 63 S CA -2.621 55.531 58.200 -0.080 0.000 0.978 63 S CB 1.719 64.886 63.200 -0.056 0.000 1.073 63 S HN -0.366 7.845 8.310 -0.057 0.065 0.491 64 P HA -0.317 nan 4.420 nan 0.000 0.219 64 P C 1.662 178.912 177.300 -0.084 0.000 1.161 64 P CA 2.926 65.947 63.100 -0.133 0.000 0.909 64 P CB -0.194 31.426 31.700 -0.133 0.000 0.793 65 S N -1.494 114.172 115.700 -0.056 0.000 2.359 65 S HA -0.243 nan 4.470 nan 0.000 0.224 65 S C 2.591 177.184 174.600 -0.012 0.000 1.035 65 S CA 3.627 61.810 58.200 -0.029 0.000 1.018 65 S CB -0.779 62.403 63.200 -0.029 0.000 0.876 65 S HN 0.206 8.481 8.310 -0.058 0.000 0.448 66 G N 1.220 110.008 108.800 -0.020 0.000 2.402 66 G HA2 -0.219 nan 3.960 nan 0.000 0.216 66 G HA3 -0.219 nan 3.960 nan 0.000 0.216 66 G C 1.213 176.113 174.900 0.001 0.000 1.162 66 G CA 1.705 46.800 45.100 -0.008 0.000 0.777 66 G HN -0.485 7.638 8.290 -0.037 0.145 0.539 67 I N 2.586 123.139 120.570 -0.027 0.000 2.208 67 I HA -0.538 nan 4.170 nan 0.000 0.245 67 I C 1.581 177.733 176.117 0.059 0.000 1.097 67 I CA 4.207 65.492 61.300 -0.025 0.000 1.363 67 I CB -0.069 37.856 38.000 -0.126 0.000 1.051 67 I HN 0.155 8.333 8.210 -0.054 0.000 0.413 68 V N -0.684 119.278 119.914 0.081 0.000 2.515 68 V HA -0.454 nan 4.120 nan 0.000 0.250 68 V C 1.466 177.674 176.094 0.191 0.000 1.058 68 V CA 4.619 67.047 62.300 0.214 0.000 1.064 68 V CB -0.648 31.269 31.823 0.156 0.000 0.675 68 V HN 0.121 8.259 8.190 0.025 0.067 0.461 69 N N -3.430 115.332 118.700 0.104 0.000 2.398 69 N HA -0.033 nan 4.740 nan 0.000 0.188 69 N C 1.659 177.226 175.510 0.095 0.000 1.122 69 N CA 2.127 55.229 53.050 0.088 0.000 0.866 69 N CB 0.600 39.114 38.487 0.046 0.000 0.970 69 N HN -0.153 8.180 8.380 0.070 0.089 0.462 70 T N 3.147 117.761 114.554 0.100 0.000 2.837 70 T HA -0.049 nan 4.350 nan 0.000 0.248 70 T C 1.433 176.217 174.700 0.139 0.000 1.033 70 T CA 4.106 66.264 62.100 0.096 0.000 1.150 70 T CB 0.120 69.021 68.868 0.055 0.000 0.865 70 T HN -0.355 7.802 8.240 0.089 0.137 0.425 71 V N 2.740 122.751 119.914 0.162 0.000 2.317 71 V HA -0.561 nan 4.120 nan 0.000 0.251 71 V C 1.327 177.566 176.094 0.242 0.000 1.065 71 V CA 4.408 66.827 62.300 0.197 0.000 1.049 71 V CB -1.424 30.546 31.823 0.244 0.000 0.651 71 V HN -0.076 8.210 8.190 0.160 0.000 0.450 72 K N -1.516 119.065 120.400 0.301 0.000 2.044 72 K HA -0.495 nan 4.320 nan 0.000 0.210 72 K C 2.074 178.772 176.600 0.164 0.000 1.049 72 K CA 3.854 60.318 56.287 0.295 0.000 0.927 72 K CB -0.287 32.343 32.500 0.215 0.000 0.713 72 K HN 0.068 8.505 8.250 0.312 0.000 0.443 73 Q N -1.767 118.114 119.800 0.135 0.000 2.083 73 Q HA -0.301 nan 4.340 nan 0.000 0.198 73 Q C 2.386 178.423 176.000 0.062 0.000 0.969 73 Q CA 2.513 58.368 55.803 0.086 0.000 0.838 73 Q CB -0.159 28.629 28.738 0.084 0.000 0.900 73 Q HN -0.725 7.634 8.270 0.149 0.000 0.436 74 W N 0.856 122.153 121.300 -0.005 0.000 2.298 74 W HA -0.480 nan 4.660 nan 0.000 0.328 74 W C 1.676 178.181 176.519 -0.023 0.000 1.259 74 W CA 4.142 61.476 57.345 -0.018 0.000 1.251 74 W CB -0.132 29.282 29.460 -0.076 0.000 1.161 74 W HN 0.151 8.488 8.180 0.262 0.000 0.466 75 R N -3.597 116.813 120.500 -0.149 0.000 2.112 75 R HA -0.529 nan 4.340 nan 0.000 0.242 75 R C 2.451 178.612 176.300 -0.232 0.000 1.137 75 R CA 2.821 58.787 56.100 -0.224 0.000 0.944 75 R CB -1.037 29.224 30.300 -0.065 0.000 0.857 75 R HN -0.159 8.209 8.270 0.164 0.000 0.435 76 A N -2.642 120.102 122.820 -0.126 0.000 2.119 76 A HA -0.024 nan 4.320 nan 0.000 0.216 76 A C 1.533 179.044 177.584 -0.121 0.000 1.152 76 A CA 1.832 53.813 52.037 -0.092 0.000 0.708 76 A CB -0.868 18.115 19.000 -0.028 0.000 0.805 76 A HN -0.479 7.627 8.150 -0.074 0.000 0.460 77 A N -1.016 121.699 122.820 -0.175 0.000 1.903 77 A HA -0.189 nan 4.320 nan 0.000 0.213 77 A C 1.746 179.201 177.584 -0.215 0.000 1.185 77 A CA 1.889 53.825 52.037 -0.168 0.000 0.628 77 A CB 0.404 19.313 19.000 -0.151 0.000 0.830 77 A HN -0.203 7.799 8.150 -0.199 0.029 0.446 78 N N -2.824 115.657 118.700 -0.365 0.000 2.416 78 N HA -0.041 nan 4.740 nan 0.000 0.177 78 N C 0.787 176.153 175.510 -0.240 0.000 1.036 78 N CA 0.656 53.494 53.050 -0.354 0.000 0.901 78 N CB 0.988 39.106 38.487 -0.614 0.000 0.976 78 N HN -0.381 7.701 8.380 -0.496 0.000 0.444 79 G N -1.340 107.334 108.800 -0.210 0.000 2.215 79 G HA2 -0.389 nan 3.960 nan 0.000 0.198 79 G HA3 -0.389 nan 3.960 nan 0.000 0.198 79 G C -0.565 174.264 174.900 -0.118 0.000 1.047 79 G CA -0.116 44.905 45.100 -0.132 0.000 0.747 79 G HN -0.501 7.643 8.290 -0.244 0.000 0.495 80 K N -0.138 120.174 120.400 -0.147 0.000 2.362 80 K HA 0.255 nan 4.320 nan 0.000 0.245 80 K C 1.356 177.915 176.600 -0.068 0.000 1.040 80 K CA -1.404 54.823 56.287 -0.099 0.000 0.961 80 K CB 1.149 33.592 32.500 -0.095 0.000 1.252 80 K HN -0.105 8.023 8.250 -0.203 0.000 0.503 81 S N -0.872 114.797 115.700 -0.053 0.000 2.447 81 S HA -0.186 nan 4.470 nan 0.000 0.233 81 S C 0.199 174.775 174.600 -0.039 0.000 1.006 81 S CA 1.019 59.196 58.200 -0.039 0.000 0.957 81 S CB 0.092 63.275 63.200 -0.029 0.000 0.773 81 S HN 0.407 8.689 8.310 -0.048 0.000 0.507 82 G N 0.903 109.657 108.800 -0.077 0.000 2.632 82 G HA2 -0.353 nan 3.960 nan 0.000 0.224 82 G HA3 -0.353 nan 3.960 nan 0.000 0.224 82 G C -0.612 174.216 174.900 -0.119 0.000 1.341 82 G CA -0.606 44.457 45.100 -0.061 0.000 0.880 82 G HN -0.579 7.620 8.290 -0.102 0.030 0.566 83 F N 0.600 120.520 119.950 -0.050 0.000 2.123 83 F HA 0.373 nan 4.527 nan 0.000 0.257 83 F C 0.492 176.289 175.800 -0.005 0.000 0.967 83 F CA 0.089 58.061 58.000 -0.048 0.000 1.152 83 F CB 1.340 40.309 39.000 -0.052 0.000 1.869 83 F HN -0.042 8.483 8.300 0.376 0.000 0.562 84 K N -0.929 119.620 120.400 0.247 0.000 2.118 84 K HA 0.005 nan 4.320 nan 0.000 0.240 84 K C -0.671 175.996 176.600 0.112 0.000 1.035 84 K CA -0.824 55.546 56.287 0.138 0.000 0.899 84 K CB 1.214 33.785 32.500 0.119 0.000 1.085 84 K HN 0.005 8.459 8.250 0.339 0.000 0.498 85 Q N 1.440 121.281 119.800 0.069 0.000 2.256 85 Q HA -0.195 nan 4.340 nan 0.000 0.281 85 Q C 0.617 176.638 176.000 0.035 0.000 1.162 85 Q CA 0.456 56.286 55.803 0.046 0.000 0.943 85 Q CB -0.381 28.376 28.738 0.032 0.000 1.195 85 Q HN 0.341 8.648 8.270 0.061 0.000 0.403 86 G N 0.000 108.812 108.800 0.020 0.000 5.446 86 G HA2 0.000 nan 3.960 nan 0.000 0.244 86 G HA3 0.000 nan 3.960 nan 0.000 0.244 86 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 86 G HN 0.000 8.305 8.290 0.025 0.000 0.925