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 2pek_1_D DATA FIRST_RESID 2 DATA SEQUENCE EFKKVAKETA ITLQSYLTYQ AVRLISQALS ETNPGQAIWL GEFSKRHPIQ DATA SEQUENCE ESDLYLEAMM LENKELVLRI LTVRENLAEG VLEFLPEMVL SQIKQSNGNH DATA SEQUENCE RRSLLERL 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.624 176.600 0.040 0.000 1.382 2 E CA 0.000 56.331 56.400 -0.115 0.000 0.976 2 E CB 0.000 29.674 29.700 -0.043 0.000 0.812 3 F N 1.322 121.271 119.950 -0.002 0.000 2.065 3 F HA -0.116 4.410 4.527 -0.001 0.000 0.298 3 F C 2.441 178.241 175.800 -0.000 0.000 1.112 3 F CA 1.878 59.877 58.000 -0.001 0.000 1.212 3 F CB -0.348 38.652 39.000 -0.001 0.000 0.975 3 F HN 0.337 nan 8.300 nan 0.000 0.476 4 K N 0.746 121.267 120.400 0.202 0.000 2.044 4 K HA -0.214 4.106 4.320 -0.001 0.000 0.210 4 K C 2.353 179.001 176.600 0.079 0.000 1.049 4 K CA 2.091 58.445 56.287 0.112 0.000 0.927 4 K CB -1.095 31.449 32.500 0.073 0.000 0.713 4 K HN 0.342 nan 8.250 nan 0.000 0.443 5 K N 1.123 121.563 120.400 0.067 0.000 2.057 5 K HA -0.090 4.229 4.320 -0.001 0.000 0.207 5 K C 2.449 179.080 176.600 0.053 0.000 1.049 5 K CA 1.749 58.064 56.287 0.047 0.000 0.931 5 K CB -1.197 31.322 32.500 0.032 0.000 0.714 5 K HN 0.032 nan 8.250 nan 0.000 0.440 6 V N 0.894 120.854 119.914 0.077 0.000 2.261 6 V HA -0.183 3.937 4.120 -0.001 0.000 0.246 6 V C 2.948 179.071 176.094 0.049 0.000 1.047 6 V CA 1.901 64.242 62.300 0.069 0.000 1.015 6 V CB -0.814 31.071 31.823 0.104 0.000 0.642 6 V HN 0.686 nan 8.190 nan 0.000 0.446 7 A N 0.183 123.038 122.820 0.058 0.000 1.948 7 A HA -0.303 4.016 4.320 -0.001 0.000 0.220 7 A C 2.432 180.032 177.584 0.026 0.000 1.177 7 A CA 2.976 55.032 52.037 0.031 0.000 0.636 7 A CB -0.749 18.272 19.000 0.036 0.000 0.815 7 A HN 0.571 nan 8.150 nan 0.000 0.449 8 K N -0.018 120.402 120.400 0.032 0.000 2.025 8 K HA -0.137 4.182 4.320 -0.001 0.000 0.207 8 K C 1.811 178.424 176.600 0.022 0.000 1.049 8 K CA 1.716 58.019 56.287 0.026 0.000 0.933 8 K CB -0.856 31.660 32.500 0.027 0.000 0.714 8 K HN 0.757 nan 8.250 nan 0.000 0.438 9 E N 0.078 120.291 120.200 0.022 0.000 2.077 9 E HA -0.119 4.231 4.350 -0.001 0.000 0.193 9 E C 2.394 179.001 176.600 0.012 0.000 0.989 9 E CA 1.619 58.029 56.400 0.017 0.000 0.800 9 E CB -0.283 29.426 29.700 0.015 0.000 0.746 9 E HN 0.612 nan 8.360 nan 0.000 0.452 10 T N 1.314 115.873 114.554 0.008 0.000 2.622 10 T HA -0.243 4.107 4.350 -0.001 0.000 0.266 10 T C 2.106 176.811 174.700 0.008 0.000 1.047 10 T CA 1.538 63.637 62.100 -0.001 0.000 1.159 10 T CB -0.473 68.390 68.868 -0.008 0.000 0.863 10 T HN 0.287 nan 8.240 nan 0.000 0.422 11 A N 0.966 123.794 122.820 0.013 0.000 1.927 11 A HA -0.130 4.189 4.320 -0.001 0.000 0.220 11 A C 2.333 179.934 177.584 0.029 0.000 1.185 11 A CA 1.671 53.720 52.037 0.021 0.000 0.639 11 A CB -0.984 18.028 19.000 0.020 0.000 0.820 11 A HN 0.541 nan 8.150 nan 0.000 0.451 12 I N -1.069 119.517 120.570 0.027 0.000 2.142 12 I HA -0.237 3.933 4.170 -0.001 0.000 0.240 12 I C 2.696 178.837 176.117 0.040 0.000 1.078 12 I CA 1.840 63.160 61.300 0.032 0.000 1.343 12 I CB -0.708 37.309 38.000 0.028 0.000 1.046 12 I HN 0.256 nan 8.210 nan 0.000 0.405 13 T N 1.201 115.774 114.554 0.032 0.000 2.624 13 T HA -0.222 4.128 4.350 -0.001 0.000 0.268 13 T C 1.950 176.695 174.700 0.076 0.000 1.041 13 T CA 1.522 63.644 62.100 0.037 0.000 1.159 13 T CB -0.355 68.515 68.868 0.004 0.000 0.863 13 T HN 0.214 nan 8.240 nan 0.000 0.434 14 L N 0.769 122.031 121.223 0.065 0.000 2.012 14 L HA -0.188 4.152 4.340 -0.001 0.000 0.210 14 L C 2.944 179.894 176.870 0.135 0.000 1.073 14 L CA 1.782 56.688 54.840 0.110 0.000 0.748 14 L CB -0.702 41.397 42.059 0.067 0.000 0.891 14 L HN 0.439 nan 8.230 nan 0.000 0.431 15 Q N -0.660 119.191 119.800 0.085 0.000 2.112 15 Q HA -0.265 4.074 4.340 -0.001 0.000 0.206 15 Q C 2.287 178.335 176.000 0.079 0.000 0.987 15 Q CA 2.326 58.171 55.803 0.070 0.000 0.858 15 Q CB -0.028 28.741 28.738 0.052 0.000 0.905 15 Q HN 0.335 nan 8.270 nan 0.000 0.420 16 S N -0.857 114.896 115.700 0.088 0.000 2.368 16 S HA -0.150 4.319 4.470 -0.001 0.000 0.224 16 S C 1.586 176.260 174.600 0.123 0.000 1.029 16 S CA 1.038 59.287 58.200 0.082 0.000 0.988 16 S CB -0.404 62.836 63.200 0.067 0.000 0.838 16 S HN 0.603 nan 8.310 nan 0.000 0.462 17 Y N 1.977 122.304 120.300 0.045 0.000 2.163 17 Y HA 0.012 4.562 4.550 -0.001 0.000 0.288 17 Y C 1.773 177.758 175.900 0.142 0.000 1.136 17 Y CA 1.528 59.684 58.100 0.095 0.000 1.147 17 Y CB -0.340 38.157 38.460 0.062 0.000 0.987 17 Y HN 0.196 nan 8.280 nan 0.000 0.509 18 L N -0.873 120.404 121.223 0.089 0.000 2.362 18 L HA -0.168 4.171 4.340 -0.001 0.000 0.219 18 L C 2.167 178.997 176.870 -0.067 0.000 1.134 18 L CA 1.346 56.170 54.840 -0.027 0.000 0.807 18 L CB -0.727 41.358 42.059 0.043 0.000 0.927 18 L HN 0.202 nan 8.230 nan 0.000 0.447 19 T N -1.105 113.438 114.554 -0.020 0.000 2.770 19 T HA -0.222 4.127 4.350 -0.001 0.000 0.263 19 T C 1.714 176.367 174.700 -0.078 0.000 1.039 19 T CA 1.320 63.406 62.100 -0.024 0.000 1.142 19 T CB -0.335 68.543 68.868 0.016 0.000 0.868 19 T HN 0.375 nan 8.240 nan 0.000 0.435 20 Y N 2.167 122.344 120.300 -0.204 0.000 2.151 20 Y HA -0.224 4.325 4.550 -0.001 0.000 0.284 20 Y C 2.501 178.254 175.900 -0.246 0.000 1.166 20 Y CA 1.464 59.414 58.100 -0.250 0.000 1.163 20 Y CB -0.449 37.843 38.460 -0.281 0.000 0.974 20 Y HN 0.087 nan 8.280 nan 0.000 0.511 21 Q N 0.222 119.646 119.800 -0.626 0.000 2.124 21 Q HA -0.142 4.197 4.340 -0.001 0.000 0.202 21 Q C 2.577 178.349 176.000 -0.381 0.000 0.977 21 Q CA 1.396 56.823 55.803 -0.627 0.000 0.850 21 Q CB -0.606 27.886 28.738 -0.410 0.000 0.901 21 Q HN 0.672 nan 8.270 nan 0.000 0.429 22 A N 0.320 122.996 122.820 -0.240 0.000 1.898 22 A HA -0.115 4.205 4.320 -0.001 0.000 0.216 22 A C 2.418 179.921 177.584 -0.134 0.000 1.181 22 A CA 1.346 53.298 52.037 -0.141 0.000 0.620 22 A CB -0.616 18.338 19.000 -0.076 0.000 0.819 22 A HN 0.200 nan 8.150 nan 0.000 0.442 23 V N 0.139 119.961 119.914 -0.154 0.000 2.287 23 V HA -0.292 3.827 4.120 -0.001 0.000 0.248 23 V C 2.645 178.651 176.094 -0.148 0.000 1.053 23 V CA 2.230 64.473 62.300 -0.094 0.000 1.027 23 V CB -0.846 30.958 31.823 -0.032 0.000 0.646 23 V HN 0.510 nan 8.190 nan 0.000 0.447 24 R N -0.719 119.591 120.500 -0.317 0.000 2.097 24 R HA -0.212 4.127 4.340 -0.001 0.000 0.236 24 R C 2.317 178.530 176.300 -0.146 0.000 1.135 24 R CA 1.932 57.874 56.100 -0.262 0.000 0.934 24 R CB -0.749 29.312 30.300 -0.398 0.000 0.846 24 R HN 0.340 nan 8.270 nan 0.000 0.431 25 L N 0.774 121.906 121.223 -0.151 0.000 1.971 25 L HA -0.230 4.110 4.340 -0.001 0.000 0.215 25 L C 2.358 179.195 176.870 -0.056 0.000 1.072 25 L CA 1.751 56.536 54.840 -0.090 0.000 0.758 25 L CB -0.368 41.638 42.059 -0.090 0.000 0.889 25 L HN 0.182 nan 8.230 nan 0.000 0.433 26 I N -1.923 118.617 120.570 -0.051 0.000 2.361 26 I HA -0.310 3.860 4.170 -0.001 0.000 0.251 26 I C 2.644 178.758 176.117 -0.005 0.000 1.133 26 I CA 1.233 62.521 61.300 -0.021 0.000 1.413 26 I CB -0.292 37.703 38.000 -0.008 0.000 1.073 26 I HN 0.249 nan 8.210 nan 0.000 0.424 27 S N 0.504 116.198 115.700 -0.009 0.000 2.348 27 S HA -0.245 4.224 4.470 -0.001 0.000 0.221 27 S C 2.098 176.703 174.600 0.009 0.000 1.033 27 S CA 1.804 60.013 58.200 0.013 0.000 1.010 27 S CB -0.227 62.979 63.200 0.010 0.000 0.891 27 S HN 0.570 nan 8.310 nan 0.000 0.442 28 Q N 0.542 120.338 119.800 -0.007 0.000 2.119 28 Q HA 0.015 4.354 4.340 -0.001 0.000 0.201 28 Q C 2.268 178.268 176.000 -0.000 0.000 0.972 28 Q CA 1.361 57.163 55.803 -0.002 0.000 0.847 28 Q CB -0.628 28.105 28.738 -0.008 0.000 0.903 28 Q HN 0.546 nan 8.270 nan 0.000 0.433 29 A N 1.684 124.501 122.820 -0.005 0.000 1.873 29 A HA -0.187 4.133 4.320 -0.001 0.000 0.218 29 A C 2.132 179.718 177.584 0.003 0.000 1.193 29 A CA 1.540 53.575 52.037 -0.004 0.000 0.629 29 A CB -0.699 18.296 19.000 -0.009 0.000 0.826 29 A HN 0.338 nan 8.150 nan 0.000 0.447 30 L N 0.734 121.962 121.223 0.009 0.000 2.201 30 L HA -0.104 4.236 4.340 -0.001 0.000 0.212 30 L C 2.849 179.732 176.870 0.021 0.000 1.105 30 L CA 2.177 57.026 54.840 0.016 0.000 0.775 30 L CB -0.538 41.539 42.059 0.031 0.000 0.913 30 L HN 0.604 nan 8.230 nan 0.000 0.440 31 S N -1.598 114.115 115.700 0.021 0.000 2.428 31 S HA -0.133 4.336 4.470 -0.001 0.000 0.230 31 S C 1.575 176.186 174.600 0.018 0.000 1.014 31 S CA 0.993 59.207 58.200 0.024 0.000 0.957 31 S CB -0.357 62.857 63.200 0.023 0.000 0.784 31 S HN 0.614 nan 8.310 nan 0.000 0.499 32 E N -0.029 120.178 120.200 0.012 0.000 2.447 32 E HA 0.129 4.479 4.350 -0.001 0.000 0.195 32 E C 1.297 177.901 176.600 0.007 0.000 1.028 32 E CA 0.657 57.062 56.400 0.009 0.000 0.876 32 E CB 0.185 29.888 29.700 0.005 0.000 0.885 32 E HN 0.477 nan 8.360 nan 0.000 0.500 33 T N -0.040 114.518 114.554 0.007 0.000 3.019 33 T HA 0.060 4.410 4.350 -0.001 0.000 0.247 33 T C 0.159 174.861 174.700 0.002 0.000 0.992 33 T CA 0.089 62.190 62.100 0.002 0.000 1.036 33 T CB 0.412 69.279 68.868 -0.002 0.000 1.063 33 T HN -0.067 nan 8.240 nan 0.000 0.476 34 N N 0.874 119.579 118.700 0.007 0.000 2.785 34 N HA 0.201 4.940 4.740 -0.001 0.000 0.224 34 N C -2.538 172.985 175.510 0.023 0.000 1.448 34 N CA -1.355 51.699 53.050 0.008 0.000 0.748 34 N CB 1.409 39.894 38.487 -0.004 0.000 1.385 34 N HN -0.014 nan 8.380 nan 0.000 0.538 35 P HA -0.064 nan 4.420 nan 0.000 0.218 35 P C 1.433 178.768 177.300 0.058 0.000 1.148 35 P CA 1.152 64.275 63.100 0.039 0.000 0.822 35 P CB 0.128 31.847 31.700 0.032 0.000 0.784 36 G N 0.156 108.988 108.800 0.053 0.000 2.446 36 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.217 36 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.217 36 G C 1.796 176.769 174.900 0.121 0.000 1.168 36 G CA 0.916 46.061 45.100 0.076 0.000 0.771 36 G HN 0.241 nan 8.290 nan 0.000 0.551 37 Q N 0.757 120.606 119.800 0.082 0.000 2.030 37 Q HA 0.055 4.394 4.340 -0.001 0.000 0.204 37 Q C 2.801 178.914 176.000 0.187 0.000 0.986 37 Q CA 2.048 57.911 55.803 0.100 0.000 0.843 37 Q CB -0.898 27.852 28.738 0.020 0.000 0.904 37 Q HN 0.385 nan 8.270 nan 0.000 0.420 38 A N -0.500 122.395 122.820 0.125 0.000 1.978 38 A HA -0.160 4.160 4.320 -0.001 0.000 0.220 38 A C 2.073 179.737 177.584 0.133 0.000 1.170 38 A CA 1.459 53.567 52.037 0.119 0.000 0.636 38 A CB -0.618 18.426 19.000 0.073 0.000 0.810 38 A HN 0.416 nan 8.150 nan 0.000 0.448 39 I N -2.531 118.121 120.570 0.137 0.000 2.233 39 I HA -0.176 3.994 4.170 -0.001 0.000 0.243 39 I C 2.149 178.356 176.117 0.150 0.000 1.093 39 I CA 1.161 62.533 61.300 0.120 0.000 1.380 39 I CB -0.418 37.642 38.000 0.100 0.000 1.067 39 I HN 0.670 nan 8.210 nan 0.000 0.413 40 W N 0.574 121.902 121.300 0.047 0.000 2.321 40 W HA -0.307 4.353 4.660 -0.001 0.000 0.306 40 W C 2.311 178.892 176.519 0.104 0.000 1.217 40 W CA 1.618 59.000 57.345 0.061 0.000 1.257 40 W CB -0.279 29.196 29.460 0.025 0.000 1.145 40 W HN 0.149 nan 8.180 nan 0.000 0.509 41 L N 1.060 122.459 121.223 0.294 0.000 2.056 41 L HA 0.076 4.416 4.340 -0.001 0.000 0.207 41 L C 2.427 179.351 176.870 0.090 0.000 1.078 41 L CA 2.665 57.623 54.840 0.197 0.000 0.749 41 L CB -1.538 40.678 42.059 0.262 0.000 0.901 41 L HN 0.090 nan 8.230 nan 0.000 0.433 42 G N -1.559 107.286 108.800 0.075 0.000 2.408 42 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.217 42 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.217 42 G C 1.483 176.387 174.900 0.006 0.000 1.150 42 G CA 0.750 45.886 45.100 0.060 0.000 0.776 42 G HN 0.428 nan 8.290 nan 0.000 0.542 43 E N -0.178 119.985 120.200 -0.061 0.000 2.038 43 E HA -0.132 4.218 4.350 -0.001 0.000 0.195 43 E C 1.967 178.471 176.600 -0.159 0.000 1.000 43 E CA 1.013 57.340 56.400 -0.122 0.000 0.803 43 E CB -0.405 29.182 29.700 -0.188 0.000 0.750 43 E HN 0.369 nan 8.360 nan 0.000 0.448 44 F N 0.585 120.267 119.950 -0.446 0.000 2.161 44 F HA -0.208 4.319 4.527 -0.001 0.000 0.300 44 F C 2.140 177.907 175.800 -0.055 0.000 1.089 44 F CA 1.629 59.381 58.000 -0.413 0.000 1.282 44 F CB -0.189 38.291 39.000 -0.867 0.000 1.010 44 F HN -0.058 nan 8.300 nan 0.000 0.485 45 S N 0.089 115.856 115.700 0.112 0.000 2.447 45 S HA -0.111 4.359 4.470 -0.001 0.000 0.233 45 S C 2.195 176.811 174.600 0.027 0.000 1.006 45 S CA 1.167 59.486 58.200 0.199 0.000 0.957 45 S CB -0.517 62.842 63.200 0.266 0.000 0.773 45 S HN 0.578 nan 8.310 nan 0.000 0.507 46 K N 2.081 122.451 120.400 -0.050 0.000 2.031 46 K HA 0.071 4.390 4.320 -0.001 0.000 0.205 46 K C 1.893 178.400 176.600 -0.156 0.000 1.049 46 K CA 1.010 57.250 56.287 -0.079 0.000 0.939 46 K CB -0.717 31.741 32.500 -0.070 0.000 0.717 46 K HN 0.398 nan 8.250 nan 0.000 0.438 47 R N -0.210 120.137 120.500 -0.255 0.000 2.237 47 R HA 0.003 4.342 4.340 -0.001 0.000 0.219 47 R C -0.111 175.778 176.300 -0.687 0.000 1.080 47 R CA 0.662 56.500 56.100 -0.437 0.000 0.995 47 R CB -0.021 29.995 30.300 -0.473 0.000 0.875 47 R HN 0.560 nan 8.270 nan 0.000 0.462 48 H N 0.309 119.184 119.070 -0.326 0.000 3.108 48 H HA 0.187 4.743 4.556 -0.001 0.000 0.329 48 H C -2.494 172.838 175.328 0.007 0.000 0.978 48 H CA -2.408 53.507 56.048 -0.220 0.000 1.413 48 H CB 1.907 31.381 29.762 -0.479 0.000 1.670 48 H HN -0.081 nan 8.280 nan 0.000 0.512 49 P HA 0.012 nan 4.420 nan 0.000 0.264 49 P C 1.160 178.496 177.300 0.060 0.000 1.236 49 P CA 0.091 63.223 63.100 0.054 0.000 0.811 49 P CB 0.621 32.331 31.700 0.016 0.000 0.840 50 I N 3.239 123.753 120.570 -0.094 0.000 2.800 50 I HA -0.316 3.853 4.170 -0.001 0.000 0.266 50 I C 2.389 178.403 176.117 -0.172 0.000 1.249 50 I CA 1.760 62.818 61.300 -0.402 0.000 1.458 50 I CB -0.259 37.404 38.000 -0.561 0.000 1.093 50 I HN 0.308 nan 8.210 nan 0.000 0.466 51 Q N 1.228 120.981 119.800 -0.079 0.000 2.124 51 Q HA -0.175 4.164 4.340 -0.001 0.000 0.202 51 Q C 1.157 177.155 176.000 -0.003 0.000 0.977 51 Q CA 1.616 57.394 55.803 -0.042 0.000 0.850 51 Q CB -0.810 27.907 28.738 -0.035 0.000 0.901 51 Q HN 0.816 nan 8.270 nan 0.000 0.429 52 E N 1.153 121.367 120.200 0.023 0.000 1.998 52 E HA 0.286 4.635 4.350 -0.001 0.000 0.257 52 E C 0.731 177.390 176.600 0.098 0.000 1.038 52 E CA 0.324 56.758 56.400 0.057 0.000 0.869 52 E CB 0.831 30.571 29.700 0.066 0.000 1.135 52 E HN 0.463 nan 8.360 nan 0.000 0.430 53 S N 3.057 118.802 115.700 0.075 0.000 2.368 53 S HA -0.226 4.243 4.470 -0.001 0.000 0.225 53 S C 1.067 175.780 174.600 0.189 0.000 1.030 53 S CA 1.394 59.657 58.200 0.105 0.000 0.999 53 S CB -0.120 63.119 63.200 0.064 0.000 0.844 53 S HN 0.329 nan 8.310 nan 0.000 0.459 54 D N 1.351 121.830 120.400 0.132 0.000 2.117 54 D HA 0.052 4.691 4.640 -0.001 0.000 0.198 54 D C 1.862 178.240 176.300 0.129 0.000 0.982 54 D CA 0.667 54.738 54.000 0.118 0.000 0.828 54 D CB -0.448 40.399 40.800 0.079 0.000 0.967 54 D HN 0.277 nan 8.370 nan 0.000 0.464 55 L N 0.017 121.321 121.223 0.134 0.000 2.083 55 L HA -0.137 4.203 4.340 -0.001 0.000 0.209 55 L C 2.146 179.112 176.870 0.161 0.000 1.083 55 L CA 1.201 56.118 54.840 0.129 0.000 0.752 55 L CB -1.084 41.049 42.059 0.124 0.000 0.899 55 L HN 0.128 nan 8.230 nan 0.000 0.433 56 Y N -0.037 120.313 120.300 0.082 0.000 2.049 56 Y HA -0.288 4.261 4.550 -0.001 0.000 0.277 56 Y C 2.405 178.394 175.900 0.147 0.000 1.143 56 Y CA 1.815 59.986 58.100 0.117 0.000 1.115 56 Y CB -0.395 38.150 38.460 0.140 0.000 0.975 56 Y HN 0.061 nan 8.280 nan 0.000 0.487 57 L N 0.296 121.663 121.223 0.239 0.000 2.079 57 L HA -0.236 4.103 4.340 -0.001 0.000 0.210 57 L C 2.623 179.492 176.870 -0.002 0.000 1.081 57 L CA 1.818 56.707 54.840 0.082 0.000 0.752 57 L CB -0.641 41.505 42.059 0.146 0.000 0.896 57 L HN 0.394 nan 8.230 nan 0.000 0.433 58 E N 0.265 120.486 120.200 0.036 0.000 2.031 58 E HA -0.272 4.077 4.350 -0.001 0.000 0.193 58 E C 2.251 178.848 176.600 -0.005 0.000 0.994 58 E CA 1.334 57.745 56.400 0.019 0.000 0.800 58 E CB -0.032 29.694 29.700 0.042 0.000 0.752 58 E HN 0.477 nan 8.360 nan 0.000 0.447 59 A N 1.001 123.812 122.820 -0.015 0.000 1.908 59 A HA -0.213 4.106 4.320 -0.001 0.000 0.218 59 A C 2.173 179.753 177.584 -0.007 0.000 1.181 59 A CA 1.741 53.761 52.037 -0.028 0.000 0.627 59 A CB -0.557 18.299 19.000 -0.240 0.000 0.818 59 A HN 0.404 nan 8.150 nan 0.000 0.445 60 M N -1.916 117.614 119.600 -0.117 0.000 2.175 60 M HA -0.126 4.354 4.480 -0.001 0.000 0.264 60 M C 2.178 178.357 176.300 -0.202 0.000 1.063 60 M CA 2.063 57.112 55.300 -0.418 0.000 1.119 60 M CB -0.145 32.003 32.600 -0.755 0.000 1.377 60 M HN 0.424 nan 8.290 nan 0.000 0.415 61 M N 0.620 120.145 119.600 -0.125 0.000 2.143 61 M HA -0.219 4.260 4.480 -0.001 0.000 0.258 61 M C 1.569 177.832 176.300 -0.061 0.000 1.071 61 M CA 1.939 57.190 55.300 -0.082 0.000 1.088 61 M CB -0.558 32.014 32.600 -0.046 0.000 1.360 61 M HN 0.338 nan 8.290 nan 0.000 0.404 62 L N -1.375 119.829 121.223 -0.030 0.000 2.056 62 L HA -0.179 4.161 4.340 -0.001 0.000 0.207 62 L C 2.200 179.065 176.870 -0.008 0.000 1.078 62 L CA 1.474 56.310 54.840 -0.005 0.000 0.749 62 L CB -0.837 41.239 42.059 0.029 0.000 0.901 62 L HN 0.315 nan 8.230 nan 0.000 0.433 63 E N -0.506 119.699 120.200 0.008 0.000 2.122 63 E HA -0.062 4.288 4.350 -0.001 0.000 0.190 63 E C 0.532 177.042 176.600 -0.151 0.000 0.977 63 E CA 0.443 56.860 56.400 0.029 0.000 0.820 63 E CB 0.350 30.212 29.700 0.269 0.000 0.770 63 E HN 0.174 nan 8.360 nan 0.000 0.462 64 N N -0.144 118.421 118.700 -0.225 0.000 2.751 64 N HA -0.003 4.737 4.740 -0.001 0.000 0.234 64 N C 0.020 175.381 175.510 -0.248 0.000 1.403 64 N CA -0.024 52.804 53.050 -0.369 0.000 0.747 64 N CB 0.403 38.433 38.487 -0.762 0.000 1.326 64 N HN 0.014 nan 8.380 nan 0.000 0.532 65 K N 0.303 120.599 120.400 -0.174 0.000 2.147 65 K HA -0.088 4.231 4.320 -0.001 0.000 0.205 65 K C 0.462 176.991 176.600 -0.118 0.000 1.049 65 K CA 1.364 57.577 56.287 -0.123 0.000 0.936 65 K CB 0.197 32.643 32.500 -0.090 0.000 0.722 65 K HN 0.120 nan 8.250 nan 0.000 0.446 66 E N 1.147 121.265 120.200 -0.137 0.000 2.106 66 E HA -0.134 4.215 4.350 -0.001 0.000 0.192 66 E C 1.847 178.382 176.600 -0.107 0.000 0.984 66 E CA 0.810 57.142 56.400 -0.113 0.000 0.806 66 E CB -0.193 29.436 29.700 -0.119 0.000 0.750 66 E HN 0.201 nan 8.360 nan 0.000 0.458 67 L N 0.249 121.387 121.223 -0.141 0.000 2.072 67 L HA -0.099 4.241 4.340 -0.001 0.000 0.205 67 L C 2.002 178.830 176.870 -0.071 0.000 1.079 67 L CA 1.301 56.078 54.840 -0.105 0.000 0.752 67 L CB -0.360 41.624 42.059 -0.126 0.000 0.906 67 L HN 0.016 nan 8.230 nan 0.000 0.436 68 V N -0.380 119.479 119.914 -0.091 0.000 2.287 68 V HA -0.322 3.797 4.120 -0.001 0.000 0.248 68 V C 2.629 178.703 176.094 -0.034 0.000 1.053 68 V CA 1.973 64.237 62.300 -0.059 0.000 1.027 68 V CB -0.733 31.045 31.823 -0.074 0.000 0.646 68 V HN 0.418 nan 8.190 nan 0.000 0.447 69 L N -0.392 120.804 121.223 -0.045 0.000 2.043 69 L HA -0.257 4.083 4.340 -0.001 0.000 0.212 69 L C 2.828 179.683 176.870 -0.026 0.000 1.075 69 L CA 2.084 56.904 54.840 -0.034 0.000 0.752 69 L CB -0.505 41.529 42.059 -0.041 0.000 0.891 69 L HN 0.293 nan 8.230 nan 0.000 0.432 70 R N 0.383 120.865 120.500 -0.031 0.000 2.075 70 R HA -0.150 4.190 4.340 -0.001 0.000 0.232 70 R C 2.313 178.606 176.300 -0.012 0.000 1.126 70 R CA 1.345 57.431 56.100 -0.023 0.000 0.963 70 R CB -0.192 30.092 30.300 -0.028 0.000 0.858 70 R HN 0.308 nan 8.270 nan 0.000 0.435 71 I N 1.175 121.744 120.570 -0.002 0.000 2.163 71 I HA -0.347 3.822 4.170 -0.001 0.000 0.243 71 I C 2.177 178.301 176.117 0.012 0.000 1.085 71 I CA 1.387 62.696 61.300 0.016 0.000 1.347 71 I CB -0.316 37.717 38.000 0.055 0.000 1.044 71 I HN 0.243 nan 8.210 nan 0.000 0.408 72 L N -0.132 121.097 121.223 0.010 0.000 2.046 72 L HA -0.199 4.140 4.340 -0.001 0.000 0.208 72 L C 2.592 179.462 176.870 -0.001 0.000 1.077 72 L CA 1.576 56.421 54.840 0.009 0.000 0.747 72 L CB -1.184 40.879 42.059 0.007 0.000 0.896 72 L HN 0.232 nan 8.230 nan 0.000 0.432 73 T N -0.616 113.934 114.554 -0.008 0.000 2.821 73 T HA -0.104 4.246 4.350 -0.001 0.000 0.267 73 T C 2.004 176.694 174.700 -0.016 0.000 1.046 73 T CA 1.173 63.265 62.100 -0.013 0.000 1.139 73 T CB -0.090 68.768 68.868 -0.016 0.000 0.871 73 T HN 0.067 nan 8.240 nan 0.000 0.454 74 V N 2.488 122.391 119.914 -0.017 0.000 2.407 74 V HA -0.128 3.991 4.120 -0.001 0.000 0.245 74 V C 2.665 178.742 176.094 -0.028 0.000 1.041 74 V CA 1.681 63.966 62.300 -0.025 0.000 1.040 74 V CB -0.620 31.186 31.823 -0.028 0.000 0.671 74 V HN 0.520 nan 8.190 nan 0.000 0.455 75 R N 0.977 121.464 120.500 -0.021 0.000 2.081 75 R HA -0.210 4.130 4.340 -0.001 0.000 0.235 75 R C 2.124 178.415 176.300 -0.016 0.000 1.131 75 R CA 2.095 58.183 56.100 -0.020 0.000 0.960 75 R CB -0.642 29.654 30.300 -0.007 0.000 0.856 75 R HN 0.585 nan 8.270 nan 0.000 0.436 76 E N 0.990 121.183 120.200 -0.012 0.000 2.023 76 E HA -0.208 4.141 4.350 -0.001 0.000 0.196 76 E C 1.583 178.168 176.600 -0.025 0.000 1.003 76 E CA 1.613 58.004 56.400 -0.014 0.000 0.809 76 E CB -0.026 29.668 29.700 -0.011 0.000 0.755 76 E HN 0.443 nan 8.360 nan 0.000 0.449 77 N N 0.648 119.331 118.700 -0.028 0.000 2.166 77 N HA -0.177 4.563 4.740 -0.001 0.000 0.186 77 N C 1.931 177.413 175.510 -0.048 0.000 1.019 77 N CA 0.735 53.763 53.050 -0.037 0.000 0.856 77 N CB -0.372 38.095 38.487 -0.033 0.000 0.993 77 N HN 0.165 nan 8.380 nan 0.000 0.426 78 L N 1.463 122.660 121.223 -0.044 0.000 1.994 78 L HA -0.076 4.263 4.340 -0.001 0.000 0.208 78 L C 2.300 179.138 176.870 -0.053 0.000 1.071 78 L CA 1.616 56.426 54.840 -0.050 0.000 0.745 78 L CB -1.118 40.912 42.059 -0.047 0.000 0.892 78 L HN 0.130 nan 8.230 nan 0.000 0.431 79 A N -0.672 122.126 122.820 -0.037 0.000 1.869 79 A HA -0.307 4.013 4.320 -0.001 0.000 0.218 79 A C 2.117 179.666 177.584 -0.059 0.000 1.203 79 A CA 2.230 54.249 52.037 -0.030 0.000 0.638 79 A CB -0.871 18.121 19.000 -0.013 0.000 0.831 79 A HN 0.628 nan 8.150 nan 0.000 0.450 80 E N -1.048 119.113 120.200 -0.064 0.000 2.049 80 E HA -0.188 4.161 4.350 -0.001 0.000 0.198 80 E C 2.198 178.705 176.600 -0.155 0.000 1.007 80 E CA 1.035 57.383 56.400 -0.087 0.000 0.809 80 E CB -0.544 29.116 29.700 -0.068 0.000 0.749 80 E HN 0.627 nan 8.360 nan 0.000 0.450 81 G N 0.847 109.548 108.800 -0.166 0.000 2.442 81 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.219 81 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.219 81 G C 1.727 176.369 174.900 -0.429 0.000 1.141 81 G CA 0.892 45.832 45.100 -0.267 0.000 0.763 81 G HN 0.136 nan 8.290 nan 0.000 0.554 82 V N 0.154 119.915 119.914 -0.255 0.000 2.446 82 V HA 0.043 4.163 4.120 -0.001 0.000 0.244 82 V C 2.569 178.555 176.094 -0.180 0.000 1.039 82 V CA 0.752 62.932 62.300 -0.200 0.000 1.045 82 V CB -0.159 31.634 31.823 -0.048 0.000 0.681 82 V HN 0.248 nan 8.190 nan 0.000 0.459 83 L N 1.090 122.233 121.223 -0.133 0.000 2.275 83 L HA -0.124 4.216 4.340 -0.001 0.000 0.215 83 L C 2.412 179.260 176.870 -0.036 0.000 1.119 83 L CA 1.950 56.757 54.840 -0.056 0.000 0.790 83 L CB -0.772 41.263 42.059 -0.041 0.000 0.919 83 L HN 0.667 nan 8.230 nan 0.000 0.443 84 E N -2.585 117.562 120.200 -0.089 0.000 2.250 84 E HA -0.118 4.231 4.350 -0.001 0.000 0.192 84 E C 2.120 178.844 176.600 0.205 0.000 0.986 84 E CA 0.557 56.968 56.400 0.019 0.000 0.849 84 E CB -0.656 29.044 29.700 -0.000 0.000 0.797 84 E HN 0.453 nan 8.360 nan 0.000 0.482 85 F N 0.560 120.515 119.950 0.008 0.000 2.407 85 F HA -0.047 4.479 4.527 -0.001 0.000 0.299 85 F C 1.998 177.801 175.800 0.005 0.000 1.097 85 F CA -0.411 57.593 58.000 0.007 0.000 1.422 85 F CB 0.079 39.086 39.000 0.010 0.000 1.067 85 F HN 0.090 nan 8.300 nan 0.000 0.539 86 L N 1.293 122.628 121.223 0.185 0.000 2.027 86 L HA -0.068 4.272 4.340 -0.001 0.000 0.206 86 L C -0.613 176.296 176.870 0.064 0.000 1.074 86 L CA 2.073 56.976 54.840 0.105 0.000 0.745 86 L CB -1.889 40.208 42.059 0.063 0.000 0.898 86 L HN -0.141 nan 8.230 nan 0.000 0.433 87 P HA -0.163 nan 4.420 nan 0.000 0.215 87 P C 1.554 178.866 177.300 0.020 0.000 1.157 87 P CA 2.346 65.460 63.100 0.023 0.000 0.874 87 P CB -0.114 31.597 31.700 0.019 0.000 0.790 88 E N -0.383 119.838 120.200 0.035 0.000 2.077 88 E HA -0.215 4.135 4.350 -0.001 0.000 0.193 88 E C 1.870 178.476 176.600 0.009 0.000 0.989 88 E CA 1.915 58.325 56.400 0.015 0.000 0.800 88 E CB -1.542 28.163 29.700 0.008 0.000 0.746 88 E HN 0.255 nan 8.360 nan 0.000 0.452 89 M N -0.145 119.470 119.600 0.024 0.000 2.077 89 M HA -0.074 4.405 4.480 -0.001 0.000 0.261 89 M C 2.618 178.924 176.300 0.009 0.000 1.070 89 M CA 1.440 56.751 55.300 0.018 0.000 1.125 89 M CB -0.211 32.413 32.600 0.040 0.000 1.339 89 M HN 0.273 nan 8.290 nan 0.000 0.409 90 V N 0.914 120.833 119.914 0.009 0.000 2.282 90 V HA -0.295 3.824 4.120 -0.001 0.000 0.249 90 V C 2.348 178.434 176.094 -0.013 0.000 1.057 90 V CA 1.780 64.076 62.300 -0.007 0.000 1.032 90 V CB -0.762 31.052 31.823 -0.016 0.000 0.645 90 V HN 0.470 nan 8.190 nan 0.000 0.447 91 L N -0.475 120.739 121.223 -0.015 0.000 1.970 91 L HA -0.219 4.121 4.340 -0.001 0.000 0.212 91 L C 2.724 179.587 176.870 -0.012 0.000 1.071 91 L CA 2.144 56.972 54.840 -0.019 0.000 0.751 91 L CB -0.474 41.573 42.059 -0.021 0.000 0.889 91 L HN 0.371 nan 8.230 nan 0.000 0.432 92 S N -0.693 115.002 115.700 -0.008 0.000 2.368 92 S HA -0.320 4.150 4.470 -0.001 0.000 0.226 92 S C 1.789 176.388 174.600 -0.002 0.000 1.044 92 S CA 1.919 60.115 58.200 -0.006 0.000 1.062 92 S CB -0.175 63.020 63.200 -0.008 0.000 0.931 92 S HN 0.476 nan 8.310 nan 0.000 0.440 93 Q N -0.037 119.763 119.800 0.000 0.000 2.046 93 Q HA -0.028 4.311 4.340 -0.001 0.000 0.200 93 Q C 2.254 178.261 176.000 0.011 0.000 0.975 93 Q CA 1.408 57.215 55.803 0.006 0.000 0.836 93 Q CB -0.287 28.455 28.738 0.006 0.000 0.896 93 Q HN 0.530 nan 8.270 nan 0.000 0.428 94 I N 0.910 121.481 120.570 0.001 0.000 2.163 94 I HA -0.335 3.834 4.170 -0.001 0.000 0.243 94 I C 2.272 178.393 176.117 0.007 0.000 1.085 94 I CA 1.365 62.664 61.300 -0.001 0.000 1.347 94 I CB -0.239 37.750 38.000 -0.018 0.000 1.044 94 I HN 0.169 nan 8.210 nan 0.000 0.408 95 K N 0.073 120.475 120.400 0.003 0.000 2.044 95 K HA -0.277 4.043 4.320 -0.001 0.000 0.210 95 K C 2.225 178.836 176.600 0.018 0.000 1.049 95 K CA 1.603 57.894 56.287 0.007 0.000 0.927 95 K CB -0.235 32.266 32.500 0.001 0.000 0.713 95 K HN 0.369 nan 8.250 nan 0.000 0.443 96 Q N 0.280 120.091 119.800 0.017 0.000 2.079 96 Q HA -0.148 4.191 4.340 -0.001 0.000 0.200 96 Q C 2.277 178.303 176.000 0.042 0.000 0.974 96 Q CA 1.580 57.395 55.803 0.021 0.000 0.840 96 Q CB -0.013 28.733 28.738 0.012 0.000 0.898 96 Q HN 0.229 nan 8.270 nan 0.000 0.430 97 S N 0.561 116.299 115.700 0.063 0.000 2.356 97 S HA -0.172 4.297 4.470 -0.001 0.000 0.223 97 S C 1.614 176.350 174.600 0.226 0.000 1.032 97 S CA 1.501 59.784 58.200 0.139 0.000 1.005 97 S CB -0.213 63.077 63.200 0.149 0.000 0.867 97 S HN 0.385 nan 8.310 nan 0.000 0.449 98 N N 1.430 120.202 118.700 0.120 0.000 2.037 98 N HA -0.076 4.663 4.740 -0.001 0.000 0.196 98 N C 1.912 177.484 175.510 0.104 0.000 1.034 98 N CA 1.616 54.720 53.050 0.090 0.000 0.861 98 N CB -1.466 37.039 38.487 0.031 0.000 1.039 98 N HN 0.544 nan 8.380 nan 0.000 0.427 99 G N 1.507 110.346 108.800 0.065 0.000 2.553 99 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.218 99 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.218 99 G C 1.502 176.426 174.900 0.040 0.000 1.195 99 G CA 1.179 46.304 45.100 0.042 0.000 0.779 99 G HN 0.313 nan 8.290 nan 0.000 0.577 100 N N 0.784 119.501 118.700 0.029 0.000 2.007 100 N HA -0.128 4.611 4.740 -0.001 0.000 0.197 100 N C 1.888 177.374 175.510 -0.040 0.000 1.050 100 N CA 1.725 54.754 53.050 -0.035 0.000 0.856 100 N CB -1.015 37.410 38.487 -0.103 0.000 1.050 100 N HN 0.525 nan 8.380 nan 0.000 0.423 101 H N 0.673 119.741 119.070 -0.004 0.000 2.353 101 H HA 0.015 4.570 4.556 -0.001 0.000 0.298 101 H C 2.288 177.614 175.328 -0.003 0.000 1.103 101 H CA 1.619 57.665 56.048 -0.003 0.000 1.293 101 H CB 0.029 29.789 29.762 -0.004 0.000 1.372 101 H HN 0.216 nan 8.280 nan 0.000 0.501 102 R N 0.330 120.905 120.500 0.125 0.000 2.070 102 R HA -0.097 4.243 4.340 -0.001 0.000 0.232 102 R C 2.487 178.810 176.300 0.038 0.000 1.138 102 R CA 1.439 57.578 56.100 0.066 0.000 0.936 102 R CB -0.258 30.071 30.300 0.047 0.000 0.839 102 R HN 0.275 nan 8.270 nan 0.000 0.429 103 R N 0.607 121.121 120.500 0.024 0.000 2.097 103 R HA -0.153 4.186 4.340 -0.001 0.000 0.236 103 R C 2.609 178.908 176.300 -0.001 0.000 1.135 103 R CA 2.285 58.389 56.100 0.006 0.000 0.934 103 R CB -0.414 29.885 30.300 -0.002 0.000 0.846 103 R HN 0.335 nan 8.270 nan 0.000 0.431 104 S N 1.145 116.837 115.700 -0.014 0.000 2.400 104 S HA -0.175 4.295 4.470 -0.001 0.000 0.232 104 S C 1.949 176.547 174.600 -0.004 0.000 1.025 104 S CA 1.242 59.428 58.200 -0.023 0.000 0.993 104 S CB -0.456 62.709 63.200 -0.058 0.000 0.808 104 S HN 0.294 nan 8.310 nan 0.000 0.478 105 L N 1.726 122.958 121.223 0.015 0.000 1.989 105 L HA 0.016 4.355 4.340 -0.001 0.000 0.211 105 L C 2.237 179.114 176.870 0.011 0.000 1.071 105 L CA 1.652 56.504 54.840 0.020 0.000 0.749 105 L CB -0.865 41.214 42.059 0.033 0.000 0.890 105 L HN 0.324 nan 8.230 nan 0.000 0.431 106 L N -0.194 121.035 121.223 0.010 0.000 2.042 106 L HA -0.199 4.140 4.340 -0.001 0.000 0.210 106 L C 3.029 179.900 176.870 0.002 0.000 1.076 106 L CA 1.802 56.646 54.840 0.007 0.000 0.749 106 L CB -1.401 40.662 42.059 0.006 0.000 0.893 106 L HN 0.541 nan 8.230 nan 0.000 0.432 107 E N 0.664 120.863 120.200 -0.001 0.000 2.012 107 E HA -0.273 4.077 4.350 -0.001 0.000 0.197 107 E C 2.474 179.072 176.600 -0.003 0.000 1.007 107 E CA 1.992 58.390 56.400 -0.004 0.000 0.816 107 E CB -1.209 28.486 29.700 -0.008 0.000 0.762 107 E HN 0.494 nan 8.360 nan 0.000 0.451 108 R N 0.121 120.619 120.500 -0.004 0.000 2.276 108 R HA 0.235 4.575 4.340 -0.001 0.000 0.243 108 R C 1.654 177.954 176.300 0.001 0.000 1.161 108 R CA 1.724 57.822 56.100 -0.002 0.000 1.007 108 R CB -1.582 28.718 30.300 -0.001 0.000 0.867 108 R HN 1.020 nan 8.270 nan 0.000 0.472 109 L N 0.000 121.224 121.223 0.002 0.000 2.949 109 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 109 L CA 0.000 54.842 54.840 0.003 0.000 0.813 109 L CB 0.000 42.062 42.059 0.005 0.000 0.961 109 L HN 0.000 nan 8.230 nan 0.000 0.502