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 1wrl_1_F DATA FIRST_RESID 3 DATA SEQUENCE DIYKAAVEQL TEEQKNEFKA AFDIFVLGAE DGSISTKELG KVMRMLGQNP DATA SEQUENCE TPEELQEMID EVDEDGSGTV DFDEFLVMMV RS 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.228 176.300 -0.121 0.000 2.045 3 D CA 0.000 53.968 54.000 -0.054 0.000 0.868 3 D CB 0.000 40.746 40.800 -0.090 0.000 0.688 4 I N 0.569 120.970 120.570 -0.282 0.000 2.916 4 I HA -0.162 4.008 4.170 0.001 0.000 0.267 4 I C 1.282 177.224 176.117 -0.291 0.000 1.263 4 I CA 1.140 62.253 61.300 -0.312 0.000 1.471 4 I CB 0.039 37.795 38.000 -0.406 0.000 1.089 4 I HN 0.109 nan 8.210 nan 0.000 0.468 5 Y N 0.655 120.926 120.300 -0.048 0.000 2.365 5 Y HA -0.066 4.484 4.550 0.000 0.000 0.293 5 Y C 2.374 178.233 175.900 -0.067 0.000 1.119 5 Y CA 0.758 58.821 58.100 -0.063 0.000 1.203 5 Y CB -0.622 37.792 38.460 -0.076 0.000 1.026 5 Y HN 0.072 nan 8.280 nan 0.000 0.549 6 K N 0.562 121.005 120.400 0.073 0.000 2.442 6 K HA -0.122 4.198 4.320 0.001 0.000 0.198 6 K C 1.947 178.546 176.600 -0.000 0.000 1.044 6 K CA 0.815 57.113 56.287 0.018 0.000 0.948 6 K CB -0.099 32.403 32.500 0.002 0.000 0.762 6 K HN 0.299 nan 8.250 nan 0.000 0.472 7 A N 0.719 123.536 122.820 -0.005 0.000 1.861 7 A HA 0.072 4.393 4.320 0.001 0.000 0.212 7 A C 2.284 179.868 177.584 0.000 0.000 1.199 7 A CA 1.152 53.182 52.037 -0.012 0.000 0.613 7 A CB -0.675 18.308 19.000 -0.029 0.000 0.846 7 A HN 0.371 nan 8.150 nan 0.000 0.446 8 A N -0.260 122.568 122.820 0.013 0.000 1.902 8 A HA -0.020 4.300 4.320 0.001 0.000 0.217 8 A C 2.163 179.751 177.584 0.007 0.000 1.181 8 A CA 1.798 53.846 52.037 0.018 0.000 0.623 8 A CB -1.054 17.970 19.000 0.040 0.000 0.818 8 A HN 0.429 nan 8.150 nan 0.000 0.443 9 V N 0.279 120.189 119.914 -0.007 0.000 2.380 9 V HA -0.273 3.848 4.120 0.001 0.000 0.251 9 V C 2.523 178.609 176.094 -0.014 0.000 1.063 9 V CA 2.423 64.701 62.300 -0.037 0.000 1.055 9 V CB -0.777 31.006 31.823 -0.066 0.000 0.657 9 V HN 0.727 nan 8.190 nan 0.000 0.455 10 E N 0.354 120.551 120.200 -0.005 0.000 2.338 10 E HA -0.160 4.190 4.350 0.001 0.000 0.197 10 E C 1.824 178.433 176.600 0.015 0.000 1.007 10 E CA 0.887 57.289 56.400 0.004 0.000 0.849 10 E CB -0.171 29.529 29.700 0.001 0.000 0.774 10 E HN 0.686 nan 8.360 nan 0.000 0.506 11 Q N 0.022 119.833 119.800 0.018 0.000 2.242 11 Q HA 0.219 4.559 4.340 0.001 0.000 0.246 11 Q C -0.562 175.464 176.000 0.043 0.000 0.883 11 Q CA -0.121 55.698 55.803 0.027 0.000 0.984 11 Q CB 0.375 29.127 28.738 0.023 0.000 1.096 11 Q HN 0.215 nan 8.270 nan 0.000 0.452 12 L N 1.989 123.244 121.223 0.053 0.000 2.277 12 L HA 0.247 4.587 4.340 0.001 0.000 0.284 12 L C 0.577 177.498 176.870 0.086 0.000 1.028 12 L CA -0.713 54.180 54.840 0.088 0.000 0.835 12 L CB 1.173 43.300 42.059 0.114 0.000 1.215 12 L HN 0.173 nan 8.230 nan 0.000 0.425 13 T N -1.842 112.758 114.554 0.076 0.000 2.939 13 T HA -0.121 4.229 4.350 0.001 0.000 0.312 13 T C 1.156 175.902 174.700 0.077 0.000 1.064 13 T CA -0.035 62.102 62.100 0.062 0.000 1.136 13 T CB 0.868 69.766 68.868 0.049 0.000 1.035 13 T HN 0.781 nan 8.240 nan 0.000 0.538 14 E N 1.154 121.393 120.200 0.065 0.000 2.253 14 E HA -0.330 4.020 4.350 0.001 0.000 0.202 14 E C 1.800 178.447 176.600 0.077 0.000 1.014 14 E CA 1.935 58.378 56.400 0.073 0.000 0.823 14 E CB -0.055 29.677 29.700 0.052 0.000 0.736 14 E HN 0.945 nan 8.360 nan 0.000 0.478 15 E N 0.130 120.364 120.200 0.058 0.000 2.006 15 E HA -0.253 4.098 4.350 0.001 0.000 0.192 15 E C 2.201 178.830 176.600 0.049 0.000 0.993 15 E CA 1.492 57.915 56.400 0.039 0.000 0.808 15 E CB -0.049 29.663 29.700 0.020 0.000 0.764 15 E HN 0.354 nan 8.360 nan 0.000 0.449 16 Q N 0.283 120.122 119.800 0.067 0.000 2.112 16 Q HA -0.221 4.120 4.340 0.001 0.000 0.206 16 Q C 2.183 178.326 176.000 0.239 0.000 0.987 16 Q CA 1.855 57.708 55.803 0.083 0.000 0.858 16 Q CB -0.125 28.712 28.738 0.165 0.000 0.905 16 Q HN 0.205 nan 8.270 nan 0.000 0.420 17 K N 0.151 120.724 120.400 0.288 0.000 2.148 17 K HA -0.064 4.256 4.320 0.001 0.000 0.204 17 K C 1.739 178.572 176.600 0.388 0.000 1.050 17 K CA 0.842 57.380 56.287 0.418 0.000 0.942 17 K CB 0.026 32.707 32.500 0.302 0.000 0.724 17 K HN 0.196 nan 8.250 nan 0.000 0.446 18 N N 1.350 120.164 118.700 0.190 0.000 2.135 18 N HA -0.129 4.612 4.740 0.001 0.000 0.186 18 N C 1.535 177.073 175.510 0.047 0.000 1.027 18 N CA 1.125 54.226 53.050 0.086 0.000 0.849 18 N CB -0.024 38.483 38.487 0.033 0.000 1.002 18 N HN 0.320 nan 8.380 nan 0.000 0.425 19 E N 0.281 120.481 120.200 0.001 0.000 2.049 19 E HA -0.173 4.177 4.350 0.001 0.000 0.198 19 E C 1.715 178.286 176.600 -0.048 0.000 1.007 19 E CA 1.050 57.384 56.400 -0.110 0.000 0.809 19 E CB -0.346 29.191 29.700 -0.272 0.000 0.749 19 E HN 0.289 nan 8.360 nan 0.000 0.450 20 F N 1.336 121.423 119.950 0.229 0.000 2.216 20 F HA -0.128 4.399 4.527 0.001 0.000 0.300 20 F C 2.400 178.396 175.800 0.326 0.000 1.085 20 F CA 1.056 59.313 58.000 0.429 0.000 1.326 20 F CB -0.313 39.059 39.000 0.621 0.000 1.027 20 F HN -0.092 nan 8.300 nan 0.000 0.497 21 K N 0.973 121.536 120.400 0.272 0.000 2.057 21 K HA -0.052 4.268 4.320 0.001 0.000 0.206 21 K C 2.095 178.595 176.600 -0.166 0.000 1.050 21 K CA 1.407 57.508 56.287 -0.310 0.000 0.935 21 K CB -0.695 31.484 32.500 -0.534 0.000 0.715 21 K HN 0.097 nan 8.250 nan 0.000 0.439 22 A N 0.435 123.193 122.820 -0.104 0.000 1.933 22 A HA -0.025 4.295 4.320 0.001 0.000 0.218 22 A C 2.350 179.791 177.584 -0.239 0.000 1.175 22 A CA 1.982 53.931 52.037 -0.146 0.000 0.628 22 A CB -0.958 17.972 19.000 -0.116 0.000 0.814 22 A HN 0.422 nan 8.150 nan 0.000 0.444 23 A N -1.121 121.563 122.820 -0.226 0.000 1.872 23 A HA 0.030 4.351 4.320 0.001 0.000 0.214 23 A C 2.044 179.040 177.584 -0.980 0.000 1.187 23 A CA 1.463 53.161 52.037 -0.564 0.000 0.614 23 A CB -0.765 18.165 19.000 -0.116 0.000 0.826 23 A HN 0.670 nan 8.150 nan 0.000 0.442 24 F N 1.414 120.997 119.950 -0.611 0.000 2.095 24 F HA -0.241 4.286 4.527 0.000 0.000 0.298 24 F C 1.793 177.381 175.800 -0.352 0.000 1.104 24 F CA 2.267 59.947 58.000 -0.532 0.000 1.232 24 F CB -0.281 38.418 39.000 -0.503 0.000 0.987 24 F HN 0.243 nan 8.300 nan 0.000 0.475 25 D N 0.524 120.758 120.400 -0.276 0.000 2.104 25 D HA -0.236 4.404 4.640 0.001 0.000 0.194 25 D C 2.362 178.471 176.300 -0.318 0.000 0.994 25 D CA 1.818 55.660 54.000 -0.264 0.000 0.830 25 D CB -0.582 40.123 40.800 -0.158 0.000 0.959 25 D HN 0.452 nan 8.370 nan 0.000 0.452 26 I N -0.133 120.214 120.570 -0.372 0.000 2.756 26 I HA -0.231 3.939 4.170 0.001 0.000 0.262 26 I C 1.336 177.343 176.117 -0.183 0.000 1.225 26 I CA 0.618 61.748 61.300 -0.284 0.000 1.472 26 I CB 0.071 37.892 38.000 -0.300 0.000 1.094 26 I HN -0.141 nan 8.210 nan 0.000 0.454 27 F N 0.082 119.884 119.950 -0.246 0.000 2.234 27 F HA -0.063 4.464 4.527 0.000 0.000 0.296 27 F C 2.382 178.002 175.800 -0.300 0.000 1.089 27 F CA 1.332 59.181 58.000 -0.251 0.000 1.343 27 F CB -1.280 37.546 39.000 -0.290 0.000 1.040 27 F HN 0.015 nan 8.300 nan 0.000 0.498 28 V N -1.645 118.107 119.914 -0.270 0.000 3.306 28 V HA 0.044 4.164 4.120 0.001 0.000 0.264 28 V C 1.021 177.025 176.094 -0.150 0.000 1.149 28 V CA 0.041 62.173 62.300 -0.279 0.000 1.143 28 V CB -1.292 30.246 31.823 -0.476 0.000 0.767 28 V HN 0.091 nan 8.190 nan 0.000 0.476 29 L N 3.594 124.742 121.223 -0.125 0.000 2.780 29 L HA 0.344 4.684 4.340 0.001 0.000 0.275 29 L C 1.128 177.967 176.870 -0.052 0.000 1.153 29 L CA 1.402 56.194 54.840 -0.079 0.000 0.993 29 L CB -1.090 40.928 42.059 -0.068 0.000 1.319 29 L HN 0.636 nan 8.230 nan 0.000 0.479 30 G N 2.558 111.331 108.800 -0.045 0.000 3.030 30 G HA2 0.176 4.136 3.960 0.001 0.000 0.233 30 G HA3 0.176 4.136 3.960 0.001 0.000 0.233 30 G C -0.323 174.560 174.900 -0.029 0.000 1.091 30 G CA -0.296 44.786 45.100 -0.030 0.000 1.113 30 G HN 1.025 nan 8.290 nan 0.000 0.556 31 A N -0.279 122.525 122.820 -0.027 0.000 2.564 31 A HA 0.929 5.249 4.320 0.001 0.000 0.288 31 A C 0.749 178.329 177.584 -0.007 0.000 1.164 31 A CA 0.484 52.510 52.037 -0.019 0.000 0.712 31 A CB 1.327 20.311 19.000 -0.027 0.000 1.303 31 A HN 0.257 nan 8.150 nan 0.000 0.418 32 E N -0.127 120.074 120.200 0.001 0.000 2.132 32 E HA -0.079 4.271 4.350 0.001 0.000 0.193 32 E C 0.446 177.055 176.600 0.015 0.000 0.951 32 E CA 1.418 57.822 56.400 0.007 0.000 0.843 32 E CB 0.129 29.834 29.700 0.008 0.000 0.807 32 E HN 0.763 nan 8.360 nan 0.000 0.467 33 D N -1.086 119.328 120.400 0.024 0.000 2.369 33 D HA 0.064 4.704 4.640 0.001 0.000 0.211 33 D C 0.793 177.125 176.300 0.054 0.000 1.077 33 D CA 0.615 54.638 54.000 0.038 0.000 0.842 33 D CB 0.079 40.906 40.800 0.045 0.000 0.947 33 D HN 0.222 nan 8.370 nan 0.000 0.509 34 G N 0.240 109.062 108.800 0.036 0.000 2.338 34 G HA2 -0.213 3.747 3.960 0.001 0.000 0.296 34 G HA3 -0.213 3.747 3.960 0.001 0.000 0.296 34 G C -0.173 174.785 174.900 0.096 0.000 1.040 34 G CA 0.524 45.647 45.100 0.039 0.000 1.004 34 G HN 0.453 nan 8.290 nan 0.000 0.509 35 S N -1.121 114.626 115.700 0.078 0.000 2.556 35 S HA 0.585 5.055 4.470 0.001 0.000 0.271 35 S C 0.212 174.856 174.600 0.073 0.000 1.135 35 S CA -0.872 57.429 58.200 0.169 0.000 0.858 35 S CB 1.592 64.913 63.200 0.203 0.000 1.114 35 S HN 0.470 nan 8.310 nan 0.000 0.468 36 I N 3.270 123.909 120.570 0.115 0.000 2.664 36 I HA 0.077 4.248 4.170 0.001 0.000 0.284 36 I C 0.973 177.129 176.117 0.065 0.000 1.154 36 I CA 0.281 61.618 61.300 0.061 0.000 1.402 36 I CB -0.014 38.065 38.000 0.132 0.000 1.395 36 I HN 0.682 nan 8.210 nan 0.000 0.545 37 S N 2.705 118.419 115.700 0.024 0.000 2.748 37 S HA 0.303 4.773 4.470 0.001 0.000 0.299 37 S C 1.161 175.765 174.600 0.006 0.000 1.119 37 S CA -0.084 58.129 58.200 0.021 0.000 0.997 37 S CB 1.319 64.526 63.200 0.012 0.000 1.223 37 S HN 0.699 nan 8.310 nan 0.000 0.541 38 T N -2.258 112.298 114.554 0.003 0.000 3.072 38 T HA 0.038 4.389 4.350 0.001 0.000 0.266 38 T C 1.335 176.026 174.700 -0.016 0.000 1.127 38 T CA 1.020 63.117 62.100 -0.006 0.000 1.107 38 T CB -0.381 68.485 68.868 -0.003 0.000 0.910 38 T HN 0.624 nan 8.240 nan 0.000 0.513 39 K N 0.674 121.065 120.400 -0.015 0.000 2.098 39 K HA 0.006 4.327 4.320 0.001 0.000 0.203 39 K C 2.162 178.743 176.600 -0.032 0.000 1.051 39 K CA 0.959 57.234 56.287 -0.019 0.000 0.957 39 K CB 0.094 32.585 32.500 -0.014 0.000 0.738 39 K HN 0.248 nan 8.250 nan 0.000 0.447 40 E N 0.758 120.934 120.200 -0.039 0.000 2.112 40 E HA -0.127 4.224 4.350 0.001 0.000 0.190 40 E C 1.643 178.178 176.600 -0.108 0.000 0.979 40 E CA 0.548 56.912 56.400 -0.061 0.000 0.814 40 E CB -0.062 29.601 29.700 -0.062 0.000 0.762 40 E HN 0.147 nan 8.360 nan 0.000 0.460 41 L N -0.000 121.166 121.223 -0.094 0.000 2.191 41 L HA 0.021 4.361 4.340 0.001 0.000 0.212 41 L C 1.870 178.677 176.870 -0.104 0.000 1.103 41 L CA 1.959 56.727 54.840 -0.119 0.000 0.769 41 L CB -0.613 41.413 42.059 -0.054 0.000 0.908 41 L HN 0.166 nan 8.230 nan 0.000 0.438 42 G N -1.059 107.700 108.800 -0.068 0.000 2.408 42 G HA2 -0.219 3.742 3.960 0.001 0.000 0.215 42 G HA3 -0.219 3.742 3.960 0.001 0.000 0.215 42 G C 1.676 176.544 174.900 -0.053 0.000 1.156 42 G CA 0.552 45.621 45.100 -0.051 0.000 0.793 42 G HN 0.399 nan 8.290 nan 0.000 0.535 43 K N 0.236 120.603 120.400 -0.056 0.000 2.026 43 K HA -0.034 4.287 4.320 0.001 0.000 0.208 43 K C 2.543 179.111 176.600 -0.053 0.000 1.048 43 K CA 1.192 57.454 56.287 -0.041 0.000 0.929 43 K CB -0.225 32.257 32.500 -0.030 0.000 0.713 43 K HN 0.152 nan 8.250 nan 0.000 0.439 44 V N 1.617 121.461 119.914 -0.117 0.000 2.255 44 V HA -0.305 3.815 4.120 0.001 0.000 0.247 44 V C 2.429 178.462 176.094 -0.101 0.000 1.051 44 V CA 2.049 64.246 62.300 -0.172 0.000 1.018 44 V CB -0.387 31.125 31.823 -0.518 0.000 0.641 44 V HN 0.414 nan 8.190 nan 0.000 0.445 45 M N -1.024 118.517 119.600 -0.099 0.000 2.159 45 M HA -0.160 4.320 4.480 0.001 0.000 0.263 45 M C 2.456 178.740 176.300 -0.026 0.000 1.063 45 M CA 1.663 56.931 55.300 -0.053 0.000 1.110 45 M CB -0.488 32.082 32.600 -0.050 0.000 1.374 45 M HN 0.222 nan 8.290 nan 0.000 0.411 46 R N 0.775 121.260 120.500 -0.026 0.000 2.081 46 R HA -0.121 4.220 4.340 0.001 0.000 0.235 46 R C 2.179 178.478 176.300 -0.002 0.000 1.131 46 R CA 1.690 57.783 56.100 -0.012 0.000 0.960 46 R CB -0.425 29.868 30.300 -0.012 0.000 0.856 46 R HN 0.503 nan 8.270 nan 0.000 0.436 47 M N -0.515 119.086 119.600 0.002 0.000 2.686 47 M HA 0.011 4.492 4.480 0.001 0.000 0.246 47 M C 0.806 177.120 176.300 0.024 0.000 1.096 47 M CA 1.516 56.826 55.300 0.017 0.000 1.076 47 M CB 0.146 32.764 32.600 0.030 0.000 1.504 47 M HN 0.014 nan 8.290 nan 0.000 0.524 48 L N 0.607 121.841 121.223 0.018 0.000 2.818 48 L HA 0.445 4.785 4.340 0.001 0.000 0.243 48 L C 1.148 178.028 176.870 0.016 0.000 1.185 48 L CA 0.269 55.123 54.840 0.024 0.000 0.988 48 L CB 0.122 42.199 42.059 0.029 0.000 1.292 48 L HN 0.716 nan 8.230 nan 0.000 0.519 49 G N -0.627 108.180 108.800 0.011 0.000 2.199 49 G HA2 -0.229 3.731 3.960 0.001 0.000 0.254 49 G HA3 -0.229 3.731 3.960 0.001 0.000 0.254 49 G C 0.406 175.308 174.900 0.003 0.000 0.982 49 G CA -0.079 45.025 45.100 0.008 0.000 0.632 49 G HN 0.338 nan 8.290 nan 0.000 0.529 50 Q N 0.081 119.881 119.800 0.000 0.000 2.237 50 Q HA 0.519 4.859 4.340 0.001 0.000 0.219 50 Q C 0.265 176.261 176.000 -0.006 0.000 0.999 50 Q CA -0.312 55.489 55.803 -0.004 0.000 0.959 50 Q CB 0.676 29.410 28.738 -0.007 0.000 1.173 50 Q HN 0.518 nan 8.270 nan 0.000 0.527 51 N N 0.574 119.269 118.700 -0.007 0.000 2.700 51 N HA 0.182 4.923 4.740 0.001 0.000 0.242 51 N C -2.513 172.992 175.510 -0.009 0.000 1.541 51 N CA -0.712 52.333 53.050 -0.008 0.000 0.764 51 N CB 0.857 39.340 38.487 -0.005 0.000 1.319 51 N HN 0.310 nan 8.380 nan 0.000 0.518 52 P HA 0.167 nan 4.420 nan 0.000 0.278 52 P C -0.064 177.230 177.300 -0.011 0.000 1.238 52 P CA -0.018 63.075 63.100 -0.012 0.000 0.794 52 P CB 1.245 32.936 31.700 -0.016 0.000 0.955 53 T N -1.006 113.542 114.554 -0.009 0.000 2.904 53 T HA 0.228 4.578 4.350 0.001 0.000 0.290 53 T C -1.810 172.885 174.700 -0.008 0.000 1.018 53 T CA -1.676 60.420 62.100 -0.008 0.000 1.075 53 T CB 0.516 69.380 68.868 -0.006 0.000 0.986 53 T HN 0.117 nan 8.240 nan 0.000 0.523 54 P HA -0.171 nan 4.420 nan 0.000 0.218 54 P C 1.196 178.492 177.300 -0.006 0.000 1.152 54 P CA 1.250 64.346 63.100 -0.007 0.000 0.857 54 P CB 0.066 31.763 31.700 -0.005 0.000 0.787 55 E N -0.399 119.798 120.200 -0.005 0.000 2.077 55 E HA -0.175 4.176 4.350 0.001 0.000 0.193 55 E C 1.937 178.533 176.600 -0.006 0.000 0.989 55 E CA 1.223 57.620 56.400 -0.005 0.000 0.800 55 E CB -0.835 28.862 29.700 -0.004 0.000 0.746 55 E HN 0.441 nan 8.360 nan 0.000 0.452 56 E N 0.302 120.497 120.200 -0.008 0.000 2.077 56 E HA -0.128 4.222 4.350 0.001 0.000 0.193 56 E C 2.113 178.706 176.600 -0.012 0.000 0.989 56 E CA 0.762 57.156 56.400 -0.010 0.000 0.800 56 E CB -0.170 29.523 29.700 -0.010 0.000 0.746 56 E HN 0.209 nan 8.360 nan 0.000 0.452 57 L N 0.730 121.946 121.223 -0.012 0.000 2.083 57 L HA -0.226 4.114 4.340 0.001 0.000 0.209 57 L C 2.698 179.563 176.870 -0.008 0.000 1.083 57 L CA 0.956 55.789 54.840 -0.013 0.000 0.752 57 L CB -0.275 41.776 42.059 -0.014 0.000 0.899 57 L HN 0.127 nan 8.230 nan 0.000 0.433 58 Q N 0.261 120.057 119.800 -0.006 0.000 2.020 58 Q HA -0.243 4.097 4.340 0.001 0.000 0.202 58 Q C 2.175 178.173 176.000 -0.004 0.000 0.982 58 Q CA 1.641 57.443 55.803 -0.002 0.000 0.838 58 Q CB -0.231 28.507 28.738 -0.001 0.000 0.899 58 Q HN 0.214 nan 8.270 nan 0.000 0.423 59 E N -0.057 120.139 120.200 -0.007 0.000 2.114 59 E HA -0.222 4.128 4.350 0.001 0.000 0.199 59 E C 1.886 178.477 176.600 -0.015 0.000 1.008 59 E CA 1.667 58.062 56.400 -0.009 0.000 0.810 59 E CB -0.226 29.468 29.700 -0.010 0.000 0.739 59 E HN 0.503 nan 8.360 nan 0.000 0.456 60 M N -0.401 119.188 119.600 -0.017 0.000 2.149 60 M HA -0.169 4.312 4.480 0.001 0.000 0.261 60 M C 2.376 178.664 176.300 -0.020 0.000 1.064 60 M CA 1.246 56.531 55.300 -0.025 0.000 1.102 60 M CB -0.232 32.353 32.600 -0.024 0.000 1.369 60 M HN 0.098 nan 8.290 nan 0.000 0.408 61 I N -0.143 120.424 120.570 -0.004 0.000 2.206 61 I HA -0.233 3.938 4.170 0.001 0.000 0.239 61 I C 1.830 177.948 176.117 0.003 0.000 1.078 61 I CA 0.936 62.242 61.300 0.009 0.000 1.367 61 I CB -0.636 37.377 38.000 0.022 0.000 1.078 61 I HN 0.226 nan 8.210 nan 0.000 0.413 62 D N 0.957 121.357 120.400 0.001 0.000 2.228 62 D HA -0.274 4.366 4.640 0.001 0.000 0.203 62 D C 1.865 178.161 176.300 -0.007 0.000 0.988 62 D CA 1.272 55.273 54.000 0.000 0.000 0.864 62 D CB -0.348 40.453 40.800 0.001 0.000 0.928 62 D HN 0.495 nan 8.370 nan 0.000 0.469 63 E N 0.715 120.904 120.200 -0.017 0.000 2.267 63 E HA -0.153 4.197 4.350 0.001 0.000 0.197 63 E C 1.587 178.163 176.600 -0.040 0.000 0.998 63 E CA 1.103 57.485 56.400 -0.029 0.000 0.830 63 E CB 0.309 29.981 29.700 -0.047 0.000 0.751 63 E HN 0.285 nan 8.360 nan 0.000 0.491 64 V N -2.727 117.163 119.914 -0.039 0.000 3.382 64 V HA 0.166 4.287 4.120 0.001 0.000 0.296 64 V C 0.403 176.485 176.094 -0.019 0.000 1.529 64 V CA -0.056 62.216 62.300 -0.047 0.000 1.048 64 V CB 0.604 32.373 31.823 -0.089 0.000 0.878 64 V HN -0.034 nan 8.190 nan 0.000 0.442 65 D N 2.287 122.685 120.400 -0.003 0.000 2.745 65 D HA 0.055 4.696 4.640 0.001 0.000 0.229 65 D C 1.498 177.803 176.300 0.008 0.000 1.088 65 D CA 0.328 54.335 54.000 0.011 0.000 1.054 65 D CB 0.204 41.014 40.800 0.017 0.000 1.132 65 D HN 0.460 nan 8.370 nan 0.000 0.464 66 E N 0.909 121.110 120.200 0.002 0.000 2.038 66 E HA -0.198 4.152 4.350 0.001 0.000 0.195 66 E C 1.370 177.974 176.600 0.007 0.000 1.000 66 E CA 1.274 57.676 56.400 0.003 0.000 0.803 66 E CB -0.167 29.533 29.700 -0.000 0.000 0.750 66 E HN 0.635 nan 8.360 nan 0.000 0.448 67 D N 0.289 120.694 120.400 0.008 0.000 2.403 67 D HA -0.041 4.599 4.640 0.001 0.000 0.227 67 D C 0.614 176.923 176.300 0.014 0.000 0.995 67 D CA 0.897 54.904 54.000 0.011 0.000 0.928 67 D CB -0.775 40.033 40.800 0.014 0.000 0.887 67 D HN 0.160 nan 8.370 nan 0.000 0.529 68 G N -0.029 108.780 108.800 0.015 0.000 2.345 68 G HA2 -0.110 3.850 3.960 0.001 0.000 0.205 68 G HA3 -0.110 3.850 3.960 0.001 0.000 0.205 68 G C 0.560 175.471 174.900 0.019 0.000 0.534 68 G CA 0.663 45.773 45.100 0.015 0.000 0.968 68 G HN 0.860 nan 8.290 nan 0.000 0.330 69 S N 0.357 116.071 115.700 0.023 0.000 2.597 69 S HA 0.522 4.993 4.470 0.001 0.000 0.275 69 S C 1.963 176.579 174.600 0.028 0.000 1.040 69 S CA 1.254 59.471 58.200 0.027 0.000 1.187 69 S CB 0.533 63.754 63.200 0.035 0.000 0.988 69 S HN 2.587 nan 8.310 nan 0.000 0.490 70 G N 1.334 110.152 108.800 0.030 0.000 2.307 70 G HA2 -0.119 3.841 3.960 0.001 0.000 0.210 70 G HA3 -0.119 3.841 3.960 0.001 0.000 0.210 70 G C 0.296 175.219 174.900 0.038 0.000 1.005 70 G CA 0.491 45.608 45.100 0.028 0.000 0.634 70 G HN 1.460 nan 8.290 nan 0.000 0.496 71 T N -1.590 112.995 114.554 0.052 0.000 2.938 71 T HA 0.768 5.118 4.350 0.001 0.000 0.285 71 T C -0.412 174.349 174.700 0.102 0.000 1.028 71 T CA -0.381 61.764 62.100 0.075 0.000 1.005 71 T CB 2.716 71.633 68.868 0.081 0.000 1.157 71 T HN 0.835 nan 8.240 nan 0.000 0.550 72 V N 2.600 122.608 119.914 0.157 0.000 2.448 72 V HA 0.455 4.575 4.120 0.001 0.000 0.295 72 V C -0.443 175.828 176.094 0.296 0.000 1.025 72 V CA -0.872 61.549 62.300 0.201 0.000 0.859 72 V CB 1.282 33.251 31.823 0.243 0.000 0.988 72 V HN 1.125 nan 8.190 nan 0.000 0.431 73 D N 2.786 123.286 120.400 0.166 0.000 2.388 73 D HA 0.156 4.796 4.640 0.001 0.000 0.254 73 D C 0.885 177.081 176.300 -0.173 0.000 1.111 73 D CA -0.882 53.159 54.000 0.069 0.000 0.993 73 D CB 0.732 41.556 40.800 0.039 0.000 1.118 73 D HN 0.272 nan 8.370 nan 0.000 0.502 74 F N 0.368 119.869 119.950 -0.749 0.000 2.250 74 F HA -0.146 4.381 4.527 0.000 0.000 0.301 74 F C 1.285 176.951 175.800 -0.224 0.000 1.077 74 F CA 1.386 58.920 58.000 -0.778 0.000 1.348 74 F CB -0.212 38.339 39.000 -0.748 0.000 1.040 74 F HN 0.226 nan 8.300 nan 0.000 0.509 75 D N 0.232 120.463 120.400 -0.281 0.000 2.103 75 D HA -0.138 4.502 4.640 0.001 0.000 0.199 75 D C 2.181 178.348 176.300 -0.222 0.000 0.978 75 D CA 1.566 55.394 54.000 -0.287 0.000 0.829 75 D CB -0.280 40.438 40.800 -0.137 0.000 0.981 75 D HN 0.444 nan 8.370 nan 0.000 0.464 76 E N -0.279 119.855 120.200 -0.111 0.000 2.106 76 E HA -0.153 4.198 4.350 0.001 0.000 0.192 76 E C 1.917 178.469 176.600 -0.079 0.000 0.984 76 E CA 0.331 56.688 56.400 -0.072 0.000 0.806 76 E CB -0.212 29.486 29.700 -0.003 0.000 0.750 76 E HN 0.213 nan 8.360 nan 0.000 0.458 77 F N 1.811 121.659 119.950 -0.169 0.000 2.091 77 F HA -0.234 4.293 4.527 0.000 0.000 0.299 77 F C 1.927 177.576 175.800 -0.252 0.000 1.103 77 F CA 1.456 59.388 58.000 -0.112 0.000 1.228 77 F CB -0.185 38.837 39.000 0.037 0.000 0.984 77 F HN -0.078 nan 8.300 nan 0.000 0.477 78 L N -0.775 120.222 121.223 -0.377 0.000 2.079 78 L HA -0.239 4.101 4.340 0.001 0.000 0.210 78 L C 2.339 178.928 176.870 -0.468 0.000 1.081 78 L CA 1.044 55.570 54.840 -0.524 0.000 0.752 78 L CB -0.872 40.889 42.059 -0.496 0.000 0.896 78 L HN 0.053 nan 8.230 nan 0.000 0.433 79 V N -0.390 119.313 119.914 -0.352 0.000 2.358 79 V HA -0.336 3.784 4.120 0.001 0.000 0.246 79 V C 2.401 178.250 176.094 -0.409 0.000 1.047 79 V CA 1.953 64.068 62.300 -0.308 0.000 1.035 79 V CB -0.368 31.322 31.823 -0.222 0.000 0.658 79 V HN 0.467 nan 8.190 nan 0.000 0.452 80 M N -0.973 118.380 119.600 -0.412 0.000 2.159 80 M HA -0.189 4.291 4.480 0.001 0.000 0.263 80 M C 2.113 178.129 176.300 -0.474 0.000 1.063 80 M CA 1.804 56.858 55.300 -0.410 0.000 1.110 80 M CB -0.071 32.321 32.600 -0.347 0.000 1.374 80 M HN 0.209 nan 8.290 nan 0.000 0.411 81 M N -0.702 118.506 119.600 -0.654 0.000 2.254 81 M HA -0.084 4.396 4.480 0.001 0.000 0.265 81 M C 2.029 178.082 176.300 -0.411 0.000 1.066 81 M CA 1.069 55.978 55.300 -0.652 0.000 1.123 81 M CB -1.028 30.852 32.600 -1.200 0.000 1.388 81 M HN 0.213 nan 8.290 nan 0.000 0.425 82 V N 0.118 119.805 119.914 -0.378 0.000 2.273 82 V HA -0.185 3.935 4.120 0.001 0.000 0.242 82 V C 2.416 178.385 176.094 -0.208 0.000 1.035 82 V CA 1.318 63.486 62.300 -0.220 0.000 1.013 82 V CB -0.515 31.218 31.823 -0.151 0.000 0.652 82 V HN 0.386 nan 8.190 nan 0.000 0.452 83 R N 0.241 120.486 120.500 -0.426 0.000 2.187 83 R HA -0.090 4.250 4.340 0.001 0.000 0.215 83 R C 1.777 177.929 176.300 -0.247 0.000 1.106 83 R CA 1.517 57.281 56.100 -0.561 0.000 0.869 83 R CB -0.903 28.874 30.300 -0.871 0.000 0.789 83 R HN 0.425 nan 8.270 nan 0.000 0.447 84 S N 0.000 115.555 115.700 -0.242 0.000 2.498 84 S HA 0.000 4.470 4.470 0.001 0.000 0.327 84 S CA 0.000 58.114 58.200 -0.143 0.000 1.107 84 S CB 0.000 63.116 63.200 -0.141 0.000 0.593 84 S HN 0.000 nan 8.310 nan 0.000 0.517