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 2aib_1_A DATA FIRST_RESID 1 DATA SEQUENCE TAcTATQQTA AYKTLVSILS ESSFSQcSKD SGYSMLTATA LPTNAQYKLM DATA SEQUENCE cASTAcNTMI KKIVALNPPD cDLTVPTSGL VLDVYTYANG FSSKcASL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.714 174.700 0.024 0.000 1.109 1 T CA 0.000 62.112 62.100 0.020 0.000 1.349 1 T CB 0.000 68.874 68.868 0.009 0.000 0.612 2 A N 1.322 124.154 122.820 0.021 0.000 2.531 2 A HA 0.431 4.752 4.320 0.002 0.000 0.236 2 A C 0.906 178.493 177.584 0.004 0.000 1.062 2 A CA -0.203 51.845 52.037 0.018 0.000 0.760 2 A CB -0.289 18.719 19.000 0.015 0.000 0.995 2 A HN 1.076 nan 8.150 nan 0.000 0.501 3 c N 2.379 120.979 118.600 -0.000 0.000 2.611 3 c HA 0.362 4.933 4.570 0.002 0.000 0.416 3 c C 1.739 175.807 174.090 -0.036 0.000 1.366 3 c CA 0.255 56.569 56.329 -0.024 0.000 1.761 3 c CB -1.089 41.395 42.510 -0.043 0.000 2.619 3 c HN 0.996 nan 8.230 nan 0.000 0.606 4 T N 1.084 115.614 114.554 -0.040 0.000 2.748 4 T HA 0.332 4.683 4.350 0.002 0.000 0.304 4 T C 1.200 175.862 174.700 -0.063 0.000 1.041 4 T CA 0.000 62.075 62.100 -0.042 0.000 1.033 4 T CB 0.712 69.558 68.868 -0.037 0.000 0.995 4 T HN 0.827 nan 8.240 nan 0.000 0.536 5 A N 1.217 124.004 122.820 -0.056 0.000 1.940 5 A HA -0.053 4.268 4.320 0.002 0.000 0.219 5 A C 2.533 180.068 177.584 -0.082 0.000 1.176 5 A CA 2.189 54.183 52.037 -0.071 0.000 0.631 5 A CB -1.776 17.197 19.000 -0.046 0.000 0.814 5 A HN 0.937 nan 8.150 nan 0.000 0.446 6 T N -0.064 114.453 114.554 -0.062 0.000 2.708 6 T HA -0.184 4.167 4.350 0.002 0.000 0.266 6 T C 2.084 176.739 174.700 -0.075 0.000 1.037 6 T CA 1.792 63.857 62.100 -0.058 0.000 1.146 6 T CB -0.260 68.583 68.868 -0.042 0.000 0.865 6 T HN 0.644 nan 8.240 nan 0.000 0.435 7 Q N 0.515 120.269 119.800 -0.077 0.000 2.084 7 Q HA -0.145 4.196 4.340 0.002 0.000 0.202 7 Q C 2.515 178.435 176.000 -0.133 0.000 0.978 7 Q CA 1.267 57.020 55.803 -0.083 0.000 0.844 7 Q CB -0.176 28.523 28.738 -0.065 0.000 0.898 7 Q HN 0.566 nan 8.270 nan 0.000 0.426 8 Q N 0.061 119.743 119.800 -0.197 0.000 2.084 8 Q HA -0.174 4.167 4.340 0.002 0.000 0.202 8 Q C 1.775 177.467 176.000 -0.513 0.000 0.978 8 Q CA 1.755 57.317 55.803 -0.402 0.000 0.844 8 Q CB 0.049 28.534 28.738 -0.422 0.000 0.898 8 Q HN 0.306 nan 8.270 nan 0.000 0.426 9 T N 0.706 115.087 114.554 -0.288 0.000 2.684 9 T HA -0.159 4.193 4.350 0.002 0.000 0.267 9 T C 1.776 176.422 174.700 -0.090 0.000 1.036 9 T CA 1.476 63.475 62.100 -0.168 0.000 1.148 9 T CB -0.425 68.395 68.868 -0.080 0.000 0.863 9 T HN 0.498 nan 8.240 nan 0.000 0.436 10 A N 1.278 124.051 122.820 -0.078 0.000 1.933 10 A HA 0.161 4.483 4.320 0.002 0.000 0.218 10 A C 2.621 180.199 177.584 -0.010 0.000 1.175 10 A CA 1.861 53.879 52.037 -0.032 0.000 0.628 10 A CB -1.062 17.919 19.000 -0.032 0.000 0.814 10 A HN 0.511 nan 8.150 nan 0.000 0.444 11 A N -1.082 121.714 122.820 -0.039 0.000 1.877 11 A HA -0.071 4.250 4.320 0.002 0.000 0.216 11 A C 2.111 179.786 177.584 0.150 0.000 1.186 11 A CA 1.588 53.643 52.037 0.030 0.000 0.620 11 A CB -0.804 18.199 19.000 0.004 0.000 0.822 11 A HN 0.532 nan 8.150 nan 0.000 0.443 12 Y N 0.157 120.456 120.300 -0.002 0.000 2.181 12 Y HA -0.165 4.386 4.550 0.002 0.000 0.288 12 Y C 2.346 178.235 175.900 -0.018 0.000 1.146 12 Y CA 1.211 59.304 58.100 -0.011 0.000 1.164 12 Y CB -0.853 37.601 38.460 -0.009 0.000 0.982 12 Y HN 0.450 nan 8.280 nan 0.000 0.515 13 K N 0.121 120.608 120.400 0.145 0.000 2.057 13 K HA -0.169 4.152 4.320 0.002 0.000 0.207 13 K C 1.952 178.578 176.600 0.043 0.000 1.049 13 K CA 2.076 58.405 56.287 0.071 0.000 0.931 13 K CB -0.094 32.432 32.500 0.044 0.000 0.714 13 K HN 0.451 nan 8.250 nan 0.000 0.440 14 T N -1.340 113.241 114.554 0.045 0.000 2.976 14 T HA 0.035 4.386 4.350 0.002 0.000 0.257 14 T C 1.909 176.620 174.700 0.018 0.000 1.051 14 T CA 0.427 62.543 62.100 0.027 0.000 1.141 14 T CB -0.163 68.721 68.868 0.027 0.000 0.881 14 T HN 0.150 nan 8.240 nan 0.000 0.461 15 L N 1.054 122.298 121.223 0.034 0.000 2.395 15 L HA 0.135 4.476 4.340 0.002 0.000 0.218 15 L C 2.630 179.467 176.870 -0.056 0.000 1.130 15 L CA 0.090 54.932 54.840 0.004 0.000 0.826 15 L CB -0.381 41.703 42.059 0.042 0.000 0.941 15 L HN 0.139 nan 8.230 nan 0.000 0.451 16 V N -0.730 119.156 119.914 -0.047 0.000 2.568 16 V HA -0.286 3.835 4.120 0.002 0.000 0.253 16 V C 2.497 178.519 176.094 -0.121 0.000 1.072 16 V CA 1.886 64.127 62.300 -0.098 0.000 1.084 16 V CB -0.311 31.471 31.823 -0.069 0.000 0.676 16 V HN 0.426 nan 8.190 nan 0.000 0.469 17 S N -0.275 115.376 115.700 -0.083 0.000 2.400 17 S HA -0.193 4.278 4.470 0.002 0.000 0.232 17 S C 1.863 176.391 174.600 -0.120 0.000 1.025 17 S CA 1.561 59.713 58.200 -0.080 0.000 0.993 17 S CB -0.399 62.775 63.200 -0.045 0.000 0.808 17 S HN 0.523 nan 8.310 nan 0.000 0.478 18 I N 1.746 122.219 120.570 -0.162 0.000 2.454 18 I HA -0.108 4.063 4.170 0.002 0.000 0.254 18 I C 1.667 177.533 176.117 -0.418 0.000 1.156 18 I CA 1.032 62.201 61.300 -0.218 0.000 1.433 18 I CB -0.223 37.656 38.000 -0.202 0.000 1.082 18 I HN 0.256 nan 8.210 nan 0.000 0.432 19 L N -0.801 120.115 121.223 -0.511 0.000 2.191 19 L HA -0.150 4.191 4.340 0.002 0.000 0.212 19 L C 1.988 178.703 176.870 -0.257 0.000 1.103 19 L CA 1.025 55.474 54.840 -0.651 0.000 0.769 19 L CB -0.556 41.248 42.059 -0.424 0.000 0.908 19 L HN 0.127 nan 8.230 nan 0.000 0.438 20 S N -1.755 113.860 115.700 -0.142 0.000 2.556 20 S HA 0.076 4.547 4.470 0.002 0.000 0.216 20 S C 0.493 175.093 174.600 0.000 0.000 0.970 20 S CA -0.184 57.990 58.200 -0.042 0.000 0.912 20 S CB 0.063 63.238 63.200 -0.041 0.000 0.790 20 S HN 0.240 nan 8.310 nan 0.000 0.504 21 E N 1.640 121.842 120.200 0.003 0.000 2.344 21 E HA 0.103 4.454 4.350 0.002 0.000 0.270 21 E C 0.858 177.516 176.600 0.097 0.000 1.021 21 E CA -0.055 56.372 56.400 0.045 0.000 0.887 21 E CB 1.132 30.861 29.700 0.048 0.000 0.997 21 E HN 0.102 nan 8.360 nan 0.000 0.429 22 S N 2.551 118.291 115.700 0.067 0.000 2.399 22 S HA -0.172 4.299 4.470 0.002 0.000 0.231 22 S C 1.845 176.491 174.600 0.076 0.000 1.022 22 S CA 1.766 60.006 58.200 0.066 0.000 0.983 22 S CB 0.047 63.271 63.200 0.040 0.000 0.803 22 S HN 0.575 nan 8.310 nan 0.000 0.480 23 S N 0.196 115.943 115.700 0.078 0.000 2.419 23 S HA -0.096 4.375 4.470 0.002 0.000 0.233 23 S C 1.612 176.265 174.600 0.088 0.000 1.016 23 S CA 0.963 59.202 58.200 0.065 0.000 0.974 23 S CB -0.849 62.383 63.200 0.054 0.000 0.786 23 S HN 0.613 nan 8.310 nan 0.000 0.492 24 F N 3.833 123.775 119.950 -0.013 0.000 2.084 24 F HA -0.103 4.426 4.527 0.002 0.000 0.296 24 F C 2.638 178.432 175.800 -0.011 0.000 1.111 24 F CA 1.743 59.734 58.000 -0.014 0.000 1.224 24 F CB -0.737 38.254 39.000 -0.016 0.000 0.991 24 F HN 0.345 nan 8.300 nan 0.000 0.471 25 S N -0.472 115.272 115.700 0.073 0.000 2.383 25 S HA -0.260 4.211 4.470 0.002 0.000 0.227 25 S C 1.910 176.452 174.600 -0.096 0.000 1.026 25 S CA 1.152 59.320 58.200 -0.054 0.000 0.981 25 S CB -0.804 62.429 63.200 0.055 0.000 0.818 25 S HN 0.525 nan 8.310 nan 0.000 0.472 26 Q N 0.911 120.686 119.800 -0.043 0.000 2.167 26 Q HA -0.006 4.335 4.340 0.002 0.000 0.202 26 Q C 2.282 178.246 176.000 -0.061 0.000 0.970 26 Q CA 1.423 57.203 55.803 -0.038 0.000 0.855 26 Q CB -1.111 27.623 28.738 -0.007 0.000 0.911 26 Q HN 0.673 nan 8.270 nan 0.000 0.438 27 c N -0.744 117.801 118.600 -0.091 0.000 2.429 27 c HA -0.086 4.485 4.570 0.002 0.000 0.277 27 c C 2.684 176.714 174.090 -0.100 0.000 1.262 27 c CA 1.430 57.707 56.329 -0.087 0.000 1.733 27 c CB -1.098 41.347 42.510 -0.109 0.000 2.010 27 c HN 0.574 nan 8.230 nan 0.000 0.483 28 S N 0.049 115.639 115.700 -0.183 0.000 2.383 28 S HA -0.119 4.352 4.470 0.002 0.000 0.227 28 S C 1.876 176.423 174.600 -0.089 0.000 1.026 28 S CA 1.293 59.401 58.200 -0.154 0.000 0.981 28 S CB -0.236 62.812 63.200 -0.254 0.000 0.818 28 S HN 0.695 nan 8.310 nan 0.000 0.472 29 K N 0.913 121.265 120.400 -0.081 0.000 2.057 29 K HA -0.087 4.234 4.320 0.002 0.000 0.207 29 K C 1.509 178.093 176.600 -0.027 0.000 1.049 29 K CA 1.408 57.666 56.287 -0.047 0.000 0.931 29 K CB -0.179 32.297 32.500 -0.039 0.000 0.714 29 K HN 0.218 nan 8.250 nan 0.000 0.440 30 D N 0.051 120.438 120.400 -0.022 0.000 2.178 30 D HA -0.097 4.544 4.640 0.002 0.000 0.202 30 D C 1.932 178.234 176.300 0.005 0.000 0.974 30 D CA 1.473 55.470 54.000 -0.004 0.000 0.841 30 D CB 0.038 40.841 40.800 0.005 0.000 0.953 30 D HN 0.218 nan 8.370 nan 0.000 0.478 31 S N -1.663 114.040 115.700 0.006 0.000 2.502 31 S HA 0.307 4.778 4.470 0.002 0.000 0.215 31 S C 1.802 176.418 174.600 0.027 0.000 1.009 31 S CA 0.616 58.829 58.200 0.020 0.000 0.908 31 S CB 0.819 64.038 63.200 0.031 0.000 0.801 31 S HN 0.249 nan 8.310 nan 0.000 0.505 32 G N 0.571 109.379 108.800 0.014 0.000 2.162 32 G HA2 -0.318 3.643 3.960 0.002 0.000 0.260 32 G HA3 -0.318 3.643 3.960 0.002 0.000 0.260 32 G C -0.214 174.710 174.900 0.041 0.000 0.976 32 G CA 0.492 45.598 45.100 0.010 0.000 0.655 32 G HN 0.726 nan 8.290 nan 0.000 0.533 33 Y N 1.901 122.140 120.300 -0.102 0.000 2.353 33 Y HA 0.602 5.153 4.550 0.002 0.000 0.340 33 Y C 0.236 176.057 175.900 -0.132 0.000 0.972 33 Y CA -0.795 57.233 58.100 -0.119 0.000 1.157 33 Y CB 1.475 39.847 38.460 -0.147 0.000 1.157 33 Y HN 0.062 nan 8.280 nan 0.000 0.495 34 S N 7.892 123.247 115.700 -0.574 0.000 2.642 34 S HA 0.107 4.578 4.470 0.002 0.000 0.309 34 S C 1.052 175.285 174.600 -0.611 0.000 1.125 34 S CA -0.584 57.343 58.200 -0.456 0.000 1.055 34 S CB 0.293 63.319 63.200 -0.291 0.000 1.157 34 S HN 0.873 nan 8.310 nan 0.000 0.513 35 M N 2.446 121.762 119.600 -0.473 0.000 2.144 35 M HA -0.061 4.421 4.480 0.002 0.000 0.260 35 M C 1.512 177.732 176.300 -0.134 0.000 1.067 35 M CA 1.720 56.856 55.300 -0.274 0.000 1.095 35 M CB -0.514 32.067 32.600 -0.032 0.000 1.365 35 M HN 0.574 nan 8.290 nan 0.000 0.406 36 L N -1.407 119.769 121.223 -0.077 0.000 2.418 36 L HA -0.023 4.318 4.340 0.002 0.000 0.218 36 L C 1.932 178.759 176.870 -0.073 0.000 1.125 36 L CA 1.293 56.123 54.840 -0.018 0.000 0.835 36 L CB -0.803 41.282 42.059 0.043 0.000 0.953 36 L HN 0.451 nan 8.230 nan 0.000 0.454 37 T N -3.910 110.563 114.554 -0.134 0.000 2.985 37 T HA 0.346 4.698 4.350 0.002 0.000 0.254 37 T C 0.858 175.472 174.700 -0.144 0.000 1.021 37 T CA 0.116 62.145 62.100 -0.117 0.000 0.957 37 T CB 0.190 68.994 68.868 -0.106 0.000 1.047 37 T HN 0.102 nan 8.240 nan 0.000 0.511 38 A N 2.320 124.994 122.820 -0.243 0.000 2.511 38 A HA 0.470 4.791 4.320 0.002 0.000 0.242 38 A C 1.405 178.939 177.584 -0.083 0.000 1.069 38 A CA 0.327 52.227 52.037 -0.228 0.000 0.763 38 A CB 0.055 18.758 19.000 -0.495 0.000 1.001 38 A HN 0.549 nan 8.150 nan 0.000 0.498 39 T N -1.088 113.445 114.554 -0.035 0.000 3.092 39 T HA 0.575 4.926 4.350 0.002 0.000 0.258 39 T C 0.330 175.045 174.700 0.024 0.000 1.031 39 T CA 0.494 62.592 62.100 -0.003 0.000 0.925 39 T CB -0.153 68.712 68.868 -0.005 0.000 1.036 39 T HN 1.471 nan 8.240 nan 0.000 0.544 40 A N 1.096 123.947 122.820 0.052 0.000 2.527 40 A HA 0.726 5.047 4.320 0.002 0.000 0.293 40 A C -0.453 177.206 177.584 0.126 0.000 1.117 40 A CA -0.907 51.172 52.037 0.070 0.000 0.723 40 A CB 0.988 20.026 19.000 0.063 0.000 1.313 40 A HN 0.223 nan 8.150 nan 0.000 0.411 41 L N 0.872 122.120 121.223 0.042 0.000 2.476 41 L HA 0.235 4.576 4.340 0.002 0.000 0.264 41 L C -1.929 174.831 176.870 -0.184 0.000 1.224 41 L CA -0.766 54.037 54.840 -0.062 0.000 0.821 41 L CB -0.515 41.512 42.059 -0.054 0.000 1.101 41 L HN 0.439 nan 8.230 nan 0.000 0.488 42 P HA 0.035 nan 4.420 nan 0.000 0.267 42 P C -0.281 176.766 177.300 -0.422 0.000 1.200 42 P CA -0.124 62.416 63.100 -0.935 0.000 0.772 42 P CB 0.271 30.948 31.700 -1.704 0.000 0.855 43 T N -1.180 113.248 114.554 -0.211 0.000 2.766 43 T HA 0.030 4.381 4.350 0.002 0.000 0.295 43 T C 1.358 176.082 174.700 0.041 0.000 1.024 43 T CA -0.468 61.611 62.100 -0.035 0.000 1.018 43 T CB 0.286 69.150 68.868 -0.005 0.000 1.002 43 T HN 0.381 nan 8.240 nan 0.000 0.532 44 N N 0.741 119.511 118.700 0.116 0.000 2.104 44 N HA -0.199 4.542 4.740 0.002 0.000 0.190 44 N C 2.076 177.642 175.510 0.093 0.000 1.024 44 N CA 1.701 54.838 53.050 0.145 0.000 0.853 44 N CB -0.730 37.802 38.487 0.075 0.000 1.008 44 N HN 0.800 nan 8.380 nan 0.000 0.424 45 A N 0.801 123.647 122.820 0.043 0.000 1.902 45 A HA -0.157 4.164 4.320 0.002 0.000 0.217 45 A C 2.224 179.815 177.584 0.012 0.000 1.181 45 A CA 1.342 53.394 52.037 0.025 0.000 0.623 45 A CB -0.614 18.395 19.000 0.015 0.000 0.818 45 A HN 0.504 nan 8.150 nan 0.000 0.443 46 Q N -1.804 117.977 119.800 -0.031 0.000 2.079 46 Q HA -0.172 4.169 4.340 0.002 0.000 0.200 46 Q C 1.899 177.845 176.000 -0.091 0.000 0.974 46 Q CA 1.653 57.404 55.803 -0.088 0.000 0.840 46 Q CB -0.309 28.321 28.738 -0.179 0.000 0.898 46 Q HN 0.793 nan 8.270 nan 0.000 0.430 47 Y N 1.250 121.513 120.300 -0.062 0.000 2.224 47 Y HA -0.195 4.356 4.550 0.002 0.000 0.289 47 Y C 2.051 177.920 175.900 -0.052 0.000 1.146 47 Y CA 1.058 59.122 58.100 -0.060 0.000 1.182 47 Y CB -0.068 38.337 38.460 -0.091 0.000 0.983 47 Y HN 0.007 nan 8.280 nan 0.000 0.524 48 K N -0.102 120.364 120.400 0.109 0.000 2.063 48 K HA -0.190 4.131 4.320 0.002 0.000 0.208 48 K C 1.979 178.609 176.600 0.049 0.000 1.048 48 K CA 1.664 57.981 56.287 0.050 0.000 0.928 48 K CB -0.546 31.972 32.500 0.030 0.000 0.713 48 K HN 0.328 nan 8.250 nan 0.000 0.442 49 L N 0.363 121.615 121.223 0.048 0.000 2.072 49 L HA -0.124 4.217 4.340 0.002 0.000 0.205 49 L C 2.572 179.489 176.870 0.078 0.000 1.079 49 L CA 1.029 55.897 54.840 0.047 0.000 0.752 49 L CB -0.347 41.730 42.059 0.029 0.000 0.906 49 L HN 0.197 nan 8.230 nan 0.000 0.436 50 M N -1.077 118.590 119.600 0.112 0.000 2.117 50 M HA -0.226 4.255 4.480 0.002 0.000 0.262 50 M C 2.473 178.963 176.300 0.316 0.000 1.065 50 M CA 1.515 56.942 55.300 0.211 0.000 1.114 50 M CB -0.649 32.125 32.600 0.290 0.000 1.361 50 M HN 0.360 nan 8.290 nan 0.000 0.408 51 c N 0.203 118.931 118.600 0.213 0.000 2.419 51 c HA -0.038 4.533 4.570 0.002 0.000 0.281 51 c C 2.730 176.877 174.090 0.094 0.000 1.336 51 c CA 1.056 57.431 56.329 0.077 0.000 1.770 51 c CB -1.321 41.114 42.510 -0.125 0.000 1.929 51 c HN 0.625 nan 8.230 nan 0.000 0.509 52 A N -0.578 122.290 122.820 0.080 0.000 2.308 52 A HA 0.214 4.535 4.320 0.002 0.000 0.217 52 A C 1.154 178.779 177.584 0.068 0.000 1.216 52 A CA 0.422 52.495 52.037 0.059 0.000 0.864 52 A CB -0.155 18.866 19.000 0.035 0.000 0.902 52 A HN 0.436 nan 8.150 nan 0.000 0.499 53 S N 0.413 116.169 115.700 0.093 0.000 2.465 53 S HA 0.284 4.755 4.470 0.002 0.000 0.279 53 S C 1.555 176.199 174.600 0.073 0.000 1.201 53 S CA 0.258 58.501 58.200 0.071 0.000 1.053 53 S CB 0.651 63.892 63.200 0.067 0.000 0.953 53 S HN 0.581 nan 8.310 nan 0.000 0.488 54 T N 3.675 118.259 114.554 0.051 0.000 2.788 54 T HA -0.094 4.258 4.350 0.002 0.000 0.268 54 T C 1.986 176.708 174.700 0.036 0.000 1.044 54 T CA 1.180 63.307 62.100 0.045 0.000 1.139 54 T CB -0.740 68.148 68.868 0.034 0.000 0.867 54 T HN 0.729 nan 8.240 nan 0.000 0.454 55 A N 0.917 123.754 122.820 0.028 0.000 1.877 55 A HA -0.055 4.267 4.320 0.002 0.000 0.216 55 A C 2.811 180.399 177.584 0.006 0.000 1.186 55 A CA 1.615 53.662 52.037 0.017 0.000 0.620 55 A CB -1.471 17.534 19.000 0.008 0.000 0.822 55 A HN 0.720 nan 8.150 nan 0.000 0.443 56 c N -0.204 118.401 118.600 0.009 0.000 2.425 56 c HA -0.087 4.485 4.570 0.002 0.000 0.277 56 c C 2.673 176.706 174.090 -0.094 0.000 1.280 56 c CA 0.982 57.291 56.329 -0.033 0.000 1.744 56 c CB -1.585 40.940 42.510 0.026 0.000 1.989 56 c HN 0.626 nan 8.230 nan 0.000 0.491 57 N N 0.609 119.315 118.700 0.010 0.000 2.142 57 N HA -0.116 4.625 4.740 0.002 0.000 0.186 57 N C 1.720 177.219 175.510 -0.018 0.000 1.023 57 N CA 1.727 54.791 53.050 0.024 0.000 0.852 57 N CB -0.428 38.133 38.487 0.123 0.000 0.998 57 N HN 0.502 nan 8.380 nan 0.000 0.424 58 T N 2.153 116.708 114.554 0.001 0.000 2.684 58 T HA -0.144 4.207 4.350 0.002 0.000 0.267 58 T C 1.940 176.636 174.700 -0.007 0.000 1.036 58 T CA 0.984 63.087 62.100 0.005 0.000 1.148 58 T CB -0.142 68.737 68.868 0.017 0.000 0.863 58 T HN 0.255 nan 8.240 nan 0.000 0.436 59 M N 0.624 120.216 119.600 -0.014 0.000 2.080 59 M HA -0.105 4.377 4.480 0.002 0.000 0.260 59 M C 1.939 178.213 176.300 -0.043 0.000 1.068 59 M CA 1.721 57.024 55.300 0.005 0.000 1.109 59 M CB -0.271 32.349 32.600 0.034 0.000 1.342 59 M HN 0.127 nan 8.290 nan 0.000 0.405 60 I N 0.830 121.313 120.570 -0.145 0.000 2.208 60 I HA -0.290 3.881 4.170 0.002 0.000 0.245 60 I C 2.119 178.188 176.117 -0.079 0.000 1.097 60 I CA 1.653 62.838 61.300 -0.191 0.000 1.363 60 I CB -1.245 36.474 38.000 -0.468 0.000 1.051 60 I HN 0.302 nan 8.210 nan 0.000 0.413 61 K N 1.012 121.384 120.400 -0.047 0.000 2.057 61 K HA -0.165 4.156 4.320 0.002 0.000 0.207 61 K C 2.070 178.670 176.600 0.000 0.000 1.049 61 K CA 1.278 57.560 56.287 -0.009 0.000 0.931 61 K CB -0.161 32.343 32.500 0.006 0.000 0.714 61 K HN 0.243 nan 8.250 nan 0.000 0.440 62 K N 0.283 120.683 120.400 0.001 0.000 2.097 62 K HA -0.044 4.277 4.320 0.002 0.000 0.205 62 K C 2.021 178.629 176.600 0.013 0.000 1.050 62 K CA 1.194 57.487 56.287 0.010 0.000 0.938 62 K CB -0.117 32.391 32.500 0.013 0.000 0.718 62 K HN 0.084 nan 8.250 nan 0.000 0.442 63 I N 0.511 121.087 120.570 0.011 0.000 2.179 63 I HA -0.278 3.894 4.170 0.002 0.000 0.242 63 I C 2.169 178.306 176.117 0.033 0.000 1.088 63 I CA 1.010 62.325 61.300 0.024 0.000 1.357 63 I CB -0.293 37.723 38.000 0.026 0.000 1.051 63 I HN -0.077 nan 8.210 nan 0.000 0.409 64 V N 1.147 121.072 119.914 0.018 0.000 2.332 64 V HA -0.327 3.794 4.120 0.002 0.000 0.248 64 V C 2.610 178.732 176.094 0.046 0.000 1.055 64 V CA 2.117 64.431 62.300 0.024 0.000 1.038 64 V CB -0.987 30.835 31.823 -0.001 0.000 0.651 64 V HN 0.534 nan 8.190 nan 0.000 0.450 65 A N -0.861 121.980 122.820 0.035 0.000 2.119 65 A HA 0.013 4.335 4.320 0.002 0.000 0.217 65 A C 2.018 179.626 177.584 0.040 0.000 1.153 65 A CA 0.988 53.047 52.037 0.036 0.000 0.692 65 A CB -0.417 18.598 19.000 0.025 0.000 0.799 65 A HN 0.550 nan 8.150 nan 0.000 0.458 66 L N -0.711 120.538 121.223 0.043 0.000 2.599 66 L HA 0.022 4.363 4.340 0.002 0.000 0.230 66 L C -0.111 176.796 176.870 0.061 0.000 1.141 66 L CA -0.151 54.714 54.840 0.043 0.000 0.877 66 L CB -0.454 41.626 42.059 0.035 0.000 1.009 66 L HN 0.391 nan 8.230 nan 0.000 0.447 67 N N -0.484 118.270 118.700 0.090 0.000 2.708 67 N HA -0.102 4.640 4.740 0.002 0.000 0.255 67 N C -2.192 173.385 175.510 0.111 0.000 1.046 67 N CA 0.313 53.434 53.050 0.118 0.000 0.715 67 N CB -1.198 37.332 38.487 0.072 0.000 0.895 67 N HN 0.272 nan 8.380 nan 0.000 0.545 68 P HA 0.166 nan 4.420 nan 0.000 0.270 68 P C -2.306 175.062 177.300 0.112 0.000 1.223 68 P CA -0.634 62.545 63.100 0.131 0.000 0.785 68 P CB 0.086 31.883 31.700 0.161 0.000 0.923 69 P HA 0.069 nan 4.420 nan 0.000 0.274 69 P C -0.395 176.903 177.300 -0.004 0.000 1.231 69 P CA -0.000 63.085 63.100 -0.025 0.000 0.790 69 P CB 0.508 32.194 31.700 -0.024 0.000 0.951 70 D N 2.196 122.516 120.400 -0.134 0.000 2.558 70 D HA 0.250 4.891 4.640 0.002 0.000 0.221 70 D C -0.504 175.792 176.300 -0.007 0.000 1.143 70 D CA -0.127 53.825 54.000 -0.081 0.000 1.010 70 D CB -1.101 39.514 40.800 -0.307 0.000 1.068 70 D HN 0.415 nan 8.370 nan 0.000 0.511 71 c N 0.554 119.182 118.600 0.047 0.000 3.312 71 c HA 0.493 5.064 4.570 0.002 0.000 0.332 71 c C -0.887 173.248 174.090 0.075 0.000 1.340 71 c CA -1.160 55.194 56.329 0.041 0.000 1.265 71 c CB 1.157 43.672 42.510 0.009 0.000 1.563 71 c HN 0.219 nan 8.230 nan 0.000 0.471 72 D N 1.812 122.254 120.400 0.070 0.000 2.336 72 D HA 0.465 5.106 4.640 0.002 0.000 0.249 72 D C -0.358 175.985 176.300 0.072 0.000 1.213 72 D CA 0.390 54.444 54.000 0.089 0.000 0.870 72 D CB 1.304 42.153 40.800 0.082 0.000 1.076 72 D HN 0.613 nan 8.370 nan 0.000 0.483 73 L N 2.503 123.781 121.223 0.092 0.000 2.307 73 L HA 0.305 4.646 4.340 0.002 0.000 0.282 73 L C -0.001 176.936 176.870 0.113 0.000 1.051 73 L CA -0.171 54.723 54.840 0.090 0.000 0.804 73 L CB 1.550 43.679 42.059 0.116 0.000 1.197 73 L HN 0.149 nan 8.230 nan 0.000 0.431 74 T N 4.353 118.981 114.554 0.124 0.000 2.749 74 T HA 0.324 4.675 4.350 0.002 0.000 0.295 74 T C -0.166 174.654 174.700 0.200 0.000 0.936 74 T CA -0.345 61.839 62.100 0.139 0.000 1.060 74 T CB 0.676 69.619 68.868 0.125 0.000 0.904 74 T HN 0.371 nan 8.240 nan 0.000 0.500 75 V N 8.237 128.224 119.914 0.121 0.000 2.427 75 V HA 0.139 4.260 4.120 0.002 0.000 0.268 75 V C -1.038 175.066 176.094 0.016 0.000 1.046 75 V CA -1.352 60.990 62.300 0.071 0.000 0.970 75 V CB 1.080 32.929 31.823 0.044 0.000 1.001 75 V HN 0.742 nan 8.190 nan 0.000 0.476 76 P HA -0.056 nan 4.420 nan 0.000 0.229 76 P C 1.405 178.663 177.300 -0.070 0.000 1.160 76 P CA 0.985 64.032 63.100 -0.089 0.000 0.777 76 P CB 0.120 31.654 31.700 -0.277 0.000 0.814 77 T N -2.676 111.835 114.554 -0.072 0.000 2.942 77 T HA -0.022 4.329 4.350 0.002 0.000 0.265 77 T C 1.862 176.541 174.700 -0.035 0.000 1.062 77 T CA 1.468 63.537 62.100 -0.053 0.000 1.139 77 T CB -0.728 68.110 68.868 -0.050 0.000 0.883 77 T HN 0.234 nan 8.240 nan 0.000 0.468 78 S N -0.405 115.280 115.700 -0.026 0.000 2.593 78 S HA 0.520 4.992 4.470 0.002 0.000 0.235 78 S C 1.914 176.511 174.600 -0.005 0.000 1.059 78 S CA 0.481 58.668 58.200 -0.021 0.000 0.953 78 S CB -0.010 63.172 63.200 -0.030 0.000 0.897 78 S HN 1.121 nan 8.310 nan 0.000 0.507 79 G N 1.349 110.154 108.800 0.008 0.000 2.179 79 G HA2 -0.247 3.714 3.960 0.002 0.000 0.260 79 G HA3 -0.247 3.714 3.960 0.002 0.000 0.260 79 G C -0.045 174.872 174.900 0.029 0.000 0.977 79 G CA 0.247 45.361 45.100 0.023 0.000 0.641 79 G HN 0.759 nan 8.290 nan 0.000 0.533 80 L N 1.160 122.398 121.223 0.024 0.000 2.525 80 L HA 0.522 4.863 4.340 0.002 0.000 0.278 80 L C 0.391 177.288 176.870 0.046 0.000 1.218 80 L CA 0.086 54.943 54.840 0.029 0.000 0.878 80 L CB 1.167 43.239 42.059 0.022 0.000 1.127 80 L HN 0.150 nan 8.230 nan 0.000 0.492 81 V N 7.138 127.081 119.914 0.049 0.000 2.378 81 V HA 0.544 4.665 4.120 0.002 0.000 0.288 81 V C -0.141 175.998 176.094 0.075 0.000 1.016 81 V CA -0.481 61.859 62.300 0.066 0.000 0.840 81 V CB 1.045 32.906 31.823 0.064 0.000 0.994 81 V HN 0.815 nan 8.190 nan 0.000 0.431 82 L N 1.285 122.566 121.223 0.098 0.000 2.518 82 L HA 0.751 5.092 4.340 0.002 0.000 0.257 82 L C -1.248 175.750 176.870 0.214 0.000 0.980 82 L CA -0.716 54.211 54.840 0.146 0.000 0.837 82 L CB 2.534 44.588 42.059 -0.009 0.000 1.410 82 L HN 0.426 nan 8.230 nan 0.000 0.410 83 D N 1.833 122.432 120.400 0.330 0.000 2.393 83 D HA 0.235 4.876 4.640 0.002 0.000 0.232 83 D C 0.881 177.384 176.300 0.338 0.000 1.192 83 D CA -0.165 54.000 54.000 0.274 0.000 0.882 83 D CB 1.760 42.688 40.800 0.212 0.000 1.038 83 D HN 0.478 nan 8.370 nan 0.000 0.499 84 V N 4.613 124.682 119.914 0.259 0.000 2.515 84 V HA -0.249 3.872 4.120 0.002 0.000 0.250 84 V C 1.922 178.151 176.094 0.226 0.000 1.058 84 V CA 1.296 63.739 62.300 0.239 0.000 1.064 84 V CB -0.959 30.970 31.823 0.178 0.000 0.675 84 V HN 0.624 nan 8.190 nan 0.000 0.461 85 Y N 2.300 122.664 120.300 0.105 0.000 2.097 85 Y HA -0.315 4.236 4.550 0.002 0.000 0.282 85 Y C 2.847 178.782 175.900 0.060 0.000 1.152 85 Y CA 2.493 60.635 58.100 0.070 0.000 1.136 85 Y CB -0.638 37.848 38.460 0.043 0.000 0.975 85 Y HN 0.434 nan 8.280 nan 0.000 0.498 86 T N -2.075 112.525 114.554 0.076 0.000 2.737 86 T HA -0.236 4.115 4.350 0.002 0.000 0.265 86 T C 1.651 176.251 174.700 -0.167 0.000 1.038 86 T CA 1.704 63.736 62.100 -0.112 0.000 1.144 86 T CB -1.158 67.661 68.868 -0.082 0.000 0.866 86 T HN 0.418 nan 8.240 nan 0.000 0.434 87 Y N 2.034 122.352 120.300 0.030 0.000 2.200 87 Y HA 0.219 4.770 4.550 0.002 0.000 0.290 87 Y C 3.088 179.022 175.900 0.057 0.000 1.137 87 Y CA 0.713 58.851 58.100 0.063 0.000 1.163 87 Y CB -0.889 37.634 38.460 0.104 0.000 0.988 87 Y HN 0.305 nan 8.280 nan 0.000 0.518 88 A N 0.144 123.052 122.820 0.146 0.000 1.898 88 A HA -0.180 4.141 4.320 0.002 0.000 0.216 88 A C 2.025 179.618 177.584 0.014 0.000 1.181 88 A CA 1.780 53.856 52.037 0.066 0.000 0.620 88 A CB -0.626 18.389 19.000 0.025 0.000 0.819 88 A HN 0.465 nan 8.150 nan 0.000 0.442 89 N N -0.206 118.423 118.700 -0.119 0.000 2.459 89 N HA -0.075 4.666 4.740 0.002 0.000 0.181 89 N C 1.564 177.030 175.510 -0.073 0.000 1.046 89 N CA 1.037 53.992 53.050 -0.158 0.000 0.904 89 N CB -0.128 38.118 38.487 -0.402 0.000 0.964 89 N HN 0.501 nan 8.380 nan 0.000 0.444 90 G N -0.580 108.194 108.800 -0.043 0.000 2.985 90 G HA2 -0.099 3.862 3.960 0.002 0.000 0.209 90 G HA3 -0.099 3.862 3.960 0.002 0.000 0.209 90 G C 1.099 176.022 174.900 0.039 0.000 1.165 90 G CA -0.402 44.676 45.100 -0.037 0.000 0.776 90 G HN 0.151 nan 8.290 nan 0.000 0.541 91 F N 2.109 122.037 119.950 -0.036 0.000 2.126 91 F HA -0.135 4.393 4.527 0.002 0.000 0.299 91 F C 2.715 178.484 175.800 -0.053 0.000 1.096 91 F CA 1.839 59.828 58.000 -0.018 0.000 1.255 91 F CB -0.155 38.864 39.000 0.032 0.000 0.997 91 F HN 0.165 nan 8.300 nan 0.000 0.479 92 S N -1.004 114.702 115.700 0.009 0.000 2.368 92 S HA -0.218 4.254 4.470 0.002 0.000 0.225 92 S C 2.273 176.777 174.600 -0.160 0.000 1.030 92 S CA 1.345 59.490 58.200 -0.092 0.000 0.999 92 S CB -0.614 62.583 63.200 -0.006 0.000 0.844 92 S HN 0.523 nan 8.310 nan 0.000 0.459 93 S N 0.971 116.594 115.700 -0.129 0.000 2.387 93 S HA -0.086 4.385 4.470 0.002 0.000 0.226 93 S C 1.853 176.334 174.600 -0.198 0.000 1.026 93 S CA 1.446 59.564 58.200 -0.137 0.000 0.972 93 S CB -0.224 62.912 63.200 -0.106 0.000 0.814 93 S HN 0.344 nan 8.310 nan 0.000 0.477 94 K N 1.041 121.279 120.400 -0.270 0.000 2.026 94 K HA -0.013 4.308 4.320 0.002 0.000 0.208 94 K C 2.135 178.482 176.600 -0.421 0.000 1.048 94 K CA 2.081 58.133 56.287 -0.392 0.000 0.929 94 K CB -1.212 30.941 32.500 -0.578 0.000 0.713 94 K HN 0.506 nan 8.250 nan 0.000 0.439 95 c N 0.170 118.476 118.600 -0.490 0.000 2.429 95 c HA -0.006 4.566 4.570 0.002 0.000 0.277 95 c C 2.738 176.686 174.090 -0.237 0.000 1.262 95 c CA 0.856 56.941 56.329 -0.408 0.000 1.733 95 c CB -1.293 40.920 42.510 -0.495 0.000 2.010 95 c HN 0.629 nan 8.230 nan 0.000 0.483 96 A N 1.005 123.706 122.820 -0.197 0.000 2.067 96 A HA -0.116 4.206 4.320 0.002 0.000 0.219 96 A C 2.229 179.744 177.584 -0.114 0.000 1.158 96 A CA 1.950 53.910 52.037 -0.129 0.000 0.661 96 A CB -0.614 18.324 19.000 -0.103 0.000 0.801 96 A HN 0.721 nan 8.150 nan 0.000 0.452 97 S N -0.705 114.913 115.700 -0.137 0.000 2.527 97 S HA 0.223 4.694 4.470 0.002 0.000 0.222 97 S C 0.811 175.352 174.600 -0.099 0.000 0.985 97 S CA -0.255 57.878 58.200 -0.112 0.000 0.921 97 S CB -0.632 62.494 63.200 -0.123 0.000 0.772 97 S HN 0.401 nan 8.310 nan 0.000 0.529 98 L N 0.000 121.157 121.223 -0.110 0.000 2.949 98 L HA 0.000 4.341 4.340 0.002 0.000 0.249 98 L CA 0.000 54.792 54.840 -0.080 0.000 0.813 98 L CB 0.000 42.012 42.059 -0.078 0.000 0.961 98 L HN 0.000 nan 8.230 nan 0.000 0.502