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 2xrq_1_D DATA FIRST_RESID 1 DATA SEQUENCE APQTITELcS EYRNTQIYTI NDKILSYTES MAGKREMVII TFKSGETFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MKN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.593 177.584 0.014 0.000 1.274 1 A CA 0.000 52.047 52.037 0.016 0.000 0.836 1 A CB 0.000 19.011 19.000 0.019 0.000 0.831 2 P HA 0.232 nan 4.420 nan 0.000 0.269 2 P C -0.186 177.121 177.300 0.012 0.000 1.215 2 P CA 0.109 63.218 63.100 0.016 0.000 0.780 2 P CB 0.728 32.444 31.700 0.028 0.000 0.898 3 Q N -0.320 119.483 119.800 0.006 0.000 2.352 3 Q HA 0.104 4.448 4.340 0.007 0.000 0.212 3 Q C 0.522 176.521 176.000 -0.001 0.000 0.888 3 Q CA 0.511 56.315 55.803 0.002 0.000 0.934 3 Q CB 0.622 29.360 28.738 0.000 0.000 1.093 3 Q HN 0.733 nan 8.270 nan 0.000 0.523 4 T N -3.637 110.915 114.554 -0.003 0.000 2.864 4 T HA 0.365 4.720 4.350 0.007 0.000 0.299 4 T C 0.678 175.371 174.700 -0.012 0.000 1.166 4 T CA -0.796 61.298 62.100 -0.009 0.000 1.007 4 T CB 1.180 70.041 68.868 -0.012 0.000 1.219 4 T HN 0.030 nan 8.240 nan 0.000 0.506 5 I N 0.908 121.465 120.570 -0.022 0.000 2.208 5 I HA -0.197 3.977 4.170 0.007 0.000 0.245 5 I C 2.282 178.378 176.117 -0.035 0.000 1.097 5 I CA 2.054 63.333 61.300 -0.035 0.000 1.363 5 I CB -0.310 37.659 38.000 -0.051 0.000 1.051 5 I HN 0.896 nan 8.210 nan 0.000 0.413 6 T N -0.010 114.525 114.554 -0.032 0.000 2.684 6 T HA -0.272 4.083 4.350 0.007 0.000 0.267 6 T C 1.757 176.448 174.700 -0.015 0.000 1.036 6 T CA 1.834 63.916 62.100 -0.030 0.000 1.148 6 T CB -0.353 68.497 68.868 -0.029 0.000 0.863 6 T HN 0.506 nan 8.240 nan 0.000 0.436 7 E N 0.584 120.780 120.200 -0.007 0.000 2.077 7 E HA -0.110 4.245 4.350 0.007 0.000 0.193 7 E C 2.213 178.827 176.600 0.023 0.000 0.989 7 E CA 0.803 57.206 56.400 0.004 0.000 0.800 7 E CB -0.202 29.500 29.700 0.002 0.000 0.746 7 E HN 0.440 nan 8.360 nan 0.000 0.452 8 L N 0.297 121.539 121.223 0.031 0.000 2.017 8 L HA -0.196 4.148 4.340 0.007 0.000 0.208 8 L C 2.649 179.598 176.870 0.133 0.000 1.073 8 L CA 1.586 56.474 54.840 0.079 0.000 0.745 8 L CB -0.444 41.646 42.059 0.051 0.000 0.894 8 L HN 0.336 nan 8.230 nan 0.000 0.432 9 c N -0.410 118.214 118.600 0.040 0.000 2.403 9 c HA -0.173 4.402 4.570 0.007 0.000 0.279 9 c C 2.985 177.127 174.090 0.086 0.000 1.269 9 c CA 1.535 57.870 56.329 0.011 0.000 1.774 9 c CB -0.964 41.504 42.510 -0.071 0.000 1.993 9 c HN 0.671 nan 8.230 nan 0.000 0.496 10 S N -0.164 115.571 115.700 0.059 0.000 2.481 10 S HA -0.086 4.388 4.470 0.007 0.000 0.231 10 S C 1.398 176.021 174.600 0.039 0.000 0.996 10 S CA 0.733 58.958 58.200 0.041 0.000 0.942 10 S CB -0.352 62.855 63.200 0.012 0.000 0.768 10 S HN 0.720 nan 8.310 nan 0.000 0.520 11 E N -0.293 119.938 120.200 0.051 0.000 2.502 11 E HA 0.061 4.416 4.350 0.007 0.000 0.194 11 E C -0.751 175.630 176.600 -0.366 0.000 1.062 11 E CA 0.323 56.644 56.400 -0.133 0.000 0.867 11 E CB 0.237 29.830 29.700 -0.178 0.000 0.888 11 E HN 0.500 nan 8.360 nan 0.000 0.510 12 Y N -0.449 119.868 120.300 0.030 0.000 2.602 12 Y HA 0.419 4.972 4.550 0.005 0.000 0.342 12 Y C 0.422 176.370 175.900 0.079 0.000 1.029 12 Y CA -1.158 56.990 58.100 0.081 0.000 1.080 12 Y CB 1.147 39.672 38.460 0.108 0.000 1.284 12 Y HN -0.290 nan 8.280 nan 0.000 0.485 13 R N 0.299 120.971 120.500 0.287 0.000 2.573 13 R HA 0.320 4.665 4.340 0.007 0.000 0.272 13 R C -0.459 176.003 176.300 0.269 0.000 1.009 13 R CA -0.780 55.444 56.100 0.206 0.000 1.059 13 R CB 0.535 30.924 30.300 0.148 0.000 1.112 13 R HN 0.883 nan 8.270 nan 0.000 0.517 14 N N -0.733 118.083 118.700 0.193 0.000 2.735 14 N HA -0.194 4.550 4.740 0.007 0.000 0.248 14 N C -1.015 174.623 175.510 0.215 0.000 1.083 14 N CA 1.177 54.353 53.050 0.210 0.000 0.703 14 N CB -0.970 37.665 38.487 0.247 0.000 1.005 14 N HN 0.766 nan 8.380 nan 0.000 0.550 15 T N -2.176 112.443 114.554 0.108 0.000 2.908 15 T HA 0.648 5.003 4.350 0.007 0.000 0.290 15 T C -0.574 174.120 174.700 -0.010 0.000 1.034 15 T CA -0.925 61.163 62.100 -0.019 0.000 1.010 15 T CB 2.714 71.484 68.868 -0.165 0.000 1.068 15 T HN 0.290 nan 8.240 nan 0.000 0.481 16 Q N 1.199 120.982 119.800 -0.027 0.000 2.418 16 Q HA 0.577 4.922 4.340 0.007 0.000 0.282 16 Q C -1.562 174.399 176.000 -0.065 0.000 1.044 16 Q CA -1.253 54.518 55.803 -0.054 0.000 0.813 16 Q CB 1.605 30.297 28.738 -0.076 0.000 1.428 16 Q HN 0.534 nan 8.270 nan 0.000 0.402 17 I N 2.607 123.113 120.570 -0.107 0.000 2.352 17 I HA 0.236 4.411 4.170 0.007 0.000 0.290 17 I C -0.840 175.191 176.117 -0.144 0.000 1.036 17 I CA -0.387 60.858 61.300 -0.091 0.000 1.336 17 I CB 0.016 37.965 38.000 -0.084 0.000 1.407 17 I HN 0.660 nan 8.210 nan 0.000 0.497 18 Y N 4.276 124.518 120.300 -0.096 0.000 2.353 18 Y HA 0.197 4.751 4.550 0.007 0.000 0.340 18 Y C 0.880 176.708 175.900 -0.120 0.000 0.972 18 Y CA -0.278 57.777 58.100 -0.075 0.000 1.157 18 Y CB 1.260 39.686 38.460 -0.056 0.000 1.157 18 Y HN 0.417 nan 8.280 nan 0.000 0.495 19 T N 5.871 120.435 114.554 0.017 0.000 2.739 19 T HA 0.165 4.519 4.350 0.007 0.000 0.298 19 T C 1.177 175.852 174.700 -0.043 0.000 0.929 19 T CA -0.166 61.917 62.100 -0.028 0.000 1.014 19 T CB 0.278 69.124 68.868 -0.037 0.000 0.914 19 T HN 0.477 nan 8.240 nan 0.000 0.509 20 I N 2.401 122.896 120.570 -0.124 0.000 2.512 20 I HA 0.083 4.258 4.170 0.007 0.000 0.247 20 I C 1.488 177.499 176.117 -0.176 0.000 1.094 20 I CA 0.480 61.626 61.300 -0.257 0.000 1.427 20 I CB -1.155 36.514 38.000 -0.552 0.000 1.149 20 I HN 0.628 nan 8.210 nan 0.000 0.438 21 N N 2.464 121.093 118.700 -0.119 0.000 2.714 21 N HA -0.230 4.515 4.740 0.007 0.000 0.252 21 N C -0.732 174.755 175.510 -0.037 0.000 1.014 21 N CA 0.860 53.874 53.050 -0.059 0.000 0.735 21 N CB -0.860 37.603 38.487 -0.039 0.000 0.924 21 N HN 0.539 nan 8.380 nan 0.000 0.540 22 D N -1.034 119.347 120.400 -0.032 0.000 2.648 22 D HA 0.295 4.939 4.640 0.007 0.000 0.244 22 D C -0.809 175.587 176.300 0.161 0.000 1.244 22 D CA -0.577 53.454 54.000 0.052 0.000 0.772 22 D CB 0.861 41.697 40.800 0.060 0.000 1.379 22 D HN 0.361 nan 8.370 nan 0.000 0.428 23 K N 1.125 121.633 120.400 0.180 0.000 2.180 23 K HA 0.455 4.780 4.320 0.007 0.000 0.251 23 K C 0.087 176.894 176.600 0.346 0.000 1.014 23 K CA -0.548 55.861 56.287 0.204 0.000 0.913 23 K CB 0.741 33.289 32.500 0.081 0.000 1.008 23 K HN 0.375 nan 8.250 nan 0.000 0.490 24 I N 2.710 123.422 120.570 0.236 0.000 2.471 24 I HA -0.085 4.089 4.170 0.007 0.000 0.286 24 I C 1.239 177.413 176.117 0.095 0.000 1.079 24 I CA -0.380 60.938 61.300 0.030 0.000 1.398 24 I CB 0.831 38.888 38.000 0.094 0.000 1.403 24 I HN 0.673 nan 8.210 nan 0.000 0.530 25 L N 6.187 127.400 121.223 -0.017 0.000 2.023 25 L HA 0.016 4.360 4.340 0.007 0.000 0.205 25 L C 0.990 177.948 176.870 0.148 0.000 1.073 25 L CA 1.471 56.359 54.840 0.080 0.000 0.745 25 L CB -0.057 42.034 42.059 0.053 0.000 0.900 25 L HN 0.748 nan 8.230 nan 0.000 0.435 26 S N -2.075 113.631 115.700 0.009 0.000 2.541 26 S HA 0.443 4.917 4.470 0.007 0.000 0.280 26 S C -1.190 173.301 174.600 -0.182 0.000 1.112 26 S CA -0.616 57.552 58.200 -0.054 0.000 0.925 26 S CB 1.263 64.421 63.200 -0.069 0.000 1.067 26 S HN 0.206 nan 8.310 nan 0.000 0.479 27 Y N 1.760 121.737 120.300 -0.539 0.000 2.350 27 Y HA 0.631 5.185 4.550 0.007 0.000 0.338 27 Y C -0.882 174.821 175.900 -0.329 0.000 0.961 27 Y CA -0.177 57.617 58.100 -0.509 0.000 1.100 27 Y CB 1.966 39.900 38.460 -0.877 0.000 1.179 27 Y HN 0.837 nan 8.280 nan 0.000 0.454 28 T N 6.534 120.648 114.554 -0.733 0.000 2.841 28 T HA 0.304 4.659 4.350 0.007 0.000 0.285 28 T C -1.375 172.906 174.700 -0.697 0.000 0.991 28 T CA -0.803 60.969 62.100 -0.548 0.000 0.966 28 T CB 1.368 70.056 68.868 -0.300 0.000 0.962 28 T HN 0.692 nan 8.240 nan 0.000 0.438 29 E N 1.839 121.747 120.200 -0.486 0.000 2.256 29 E HA 0.550 4.904 4.350 0.007 0.000 0.268 29 E C -1.348 175.162 176.600 -0.149 0.000 0.877 29 E CA -0.576 55.628 56.400 -0.326 0.000 0.757 29 E CB 1.581 31.169 29.700 -0.186 0.000 1.183 29 E HN 0.533 nan 8.360 nan 0.000 0.418 30 S N 4.040 119.674 115.700 -0.111 0.000 2.532 30 S HA 0.378 4.853 4.470 0.007 0.000 0.299 30 S C 0.137 174.712 174.600 -0.041 0.000 1.105 30 S CA -0.666 57.493 58.200 -0.068 0.000 1.018 30 S CB 0.817 63.977 63.200 -0.067 0.000 1.021 30 S HN 0.652 nan 8.310 nan 0.000 0.483 31 M N 3.652 123.235 119.600 -0.027 0.000 2.484 31 M HA 0.595 5.080 4.480 0.007 0.000 0.307 31 M C 0.313 176.603 176.300 -0.016 0.000 1.149 31 M CA -0.580 54.710 55.300 -0.017 0.000 0.972 31 M CB 0.323 32.918 32.600 -0.008 0.000 1.400 31 M HN 0.459 nan 8.290 nan 0.000 0.508 32 A N 1.504 124.311 122.820 -0.021 0.000 2.440 32 A HA 0.636 4.960 4.320 0.007 0.000 0.251 32 A C 0.824 178.399 177.584 -0.015 0.000 1.089 32 A CA -0.117 51.909 52.037 -0.018 0.000 0.779 32 A CB -0.124 18.863 19.000 -0.021 0.000 1.022 32 A HN 0.613 nan 8.150 nan 0.000 0.492 33 G N 1.416 110.209 108.800 -0.012 0.000 2.225 33 G HA2 0.353 4.318 3.960 0.007 0.000 0.245 33 G HA3 0.353 4.318 3.960 0.007 0.000 0.245 33 G C 0.601 175.495 174.900 -0.010 0.000 1.249 33 G CA 0.333 45.427 45.100 -0.009 0.000 0.919 33 G HN 0.994 nan 8.290 nan 0.000 0.486 34 K N 0.683 121.079 120.400 -0.008 0.000 3.547 34 K HA -0.159 4.165 4.320 0.007 0.000 0.309 34 K C 0.632 177.226 176.600 -0.009 0.000 1.324 34 K CA 1.189 57.472 56.287 -0.007 0.000 0.988 34 K CB -0.818 31.678 32.500 -0.007 0.000 1.261 34 K HN 0.544 nan 8.250 nan 0.000 0.444 35 R N 1.303 121.795 120.500 -0.014 0.000 2.776 35 R HA 0.135 4.479 4.340 0.007 0.000 0.391 35 R C -0.756 175.529 176.300 -0.024 0.000 1.116 35 R CA -0.182 55.907 56.100 -0.019 0.000 1.056 35 R CB 0.426 30.711 30.300 -0.025 0.000 1.369 35 R HN 0.185 nan 8.270 nan 0.000 0.590 36 E N 2.401 122.591 120.200 -0.018 0.000 1.865 36 E HA 0.170 4.524 4.350 0.007 0.000 0.269 36 E C 0.517 177.103 176.600 -0.023 0.000 1.177 36 E CA 0.179 56.567 56.400 -0.020 0.000 0.932 36 E CB 0.237 29.929 29.700 -0.013 0.000 1.066 36 E HN 0.284 nan 8.360 nan 0.000 0.405 37 M N -1.171 118.405 119.600 -0.039 0.000 2.644 37 M HA 0.624 5.108 4.480 0.007 0.000 0.273 37 M C -1.496 174.751 176.300 -0.087 0.000 1.253 37 M CA -1.188 54.086 55.300 -0.044 0.000 0.852 37 M CB 1.604 34.185 32.600 -0.033 0.000 1.708 37 M HN -0.042 nan 8.290 nan 0.000 0.471 38 V N 2.184 122.044 119.914 -0.091 0.000 2.628 38 V HA 0.649 4.774 4.120 0.007 0.000 0.306 38 V C -0.694 175.309 176.094 -0.151 0.000 1.045 38 V CA -0.544 61.647 62.300 -0.183 0.000 0.905 38 V CB 2.121 33.856 31.823 -0.146 0.000 0.997 38 V HN 0.743 nan 8.190 nan 0.000 0.436 39 I N 5.751 126.181 120.570 -0.234 0.000 2.465 39 I HA 0.573 4.747 4.170 0.007 0.000 0.291 39 I C -0.521 175.480 176.117 -0.193 0.000 1.014 39 I CA -0.566 60.639 61.300 -0.157 0.000 1.093 39 I CB 1.824 39.736 38.000 -0.146 0.000 1.267 39 I HN 0.571 nan 8.210 nan 0.000 0.431 40 I N 2.640 123.150 120.570 -0.099 0.000 2.569 40 I HA 0.766 4.941 4.170 0.007 0.000 0.296 40 I C -0.123 175.885 176.117 -0.181 0.000 1.028 40 I CA -0.307 60.904 61.300 -0.149 0.000 1.082 40 I CB 2.183 40.111 38.000 -0.119 0.000 1.264 40 I HN 0.574 nan 8.210 nan 0.000 0.429 41 T N 1.331 115.715 114.554 -0.282 0.000 2.930 41 T HA 0.730 5.084 4.350 0.007 0.000 0.290 41 T C -0.770 173.660 174.700 -0.450 0.000 1.052 41 T CA -0.498 61.455 62.100 -0.244 0.000 1.017 41 T CB 1.736 70.530 68.868 -0.124 0.000 1.137 41 T HN 0.471 nan 8.240 nan 0.000 0.511 42 F N -0.155 119.833 119.950 0.062 0.000 2.618 42 F HA 0.608 5.139 4.527 0.007 0.000 0.332 42 F C 1.695 177.525 175.800 0.050 0.000 1.061 42 F CA -1.417 56.631 58.000 0.080 0.000 0.974 42 F CB 1.914 40.980 39.000 0.110 0.000 1.310 42 F HN 0.611 nan 8.300 nan 0.000 0.491 43 K N 0.138 120.706 120.400 0.280 0.000 2.152 43 K HA -0.146 4.179 4.320 0.007 0.000 0.206 43 K C 1.870 178.549 176.600 0.131 0.000 1.048 43 K CA 1.626 58.008 56.287 0.159 0.000 0.933 43 K CB -0.118 32.466 32.500 0.140 0.000 0.721 43 K HN 0.679 nan 8.250 nan 0.000 0.447 44 S N -1.137 114.661 115.700 0.162 0.000 2.500 44 S HA -0.029 4.445 4.470 0.007 0.000 0.239 44 S C 1.486 176.139 174.600 0.089 0.000 0.989 44 S CA 0.926 59.194 58.200 0.113 0.000 0.951 44 S CB -0.115 63.151 63.200 0.111 0.000 0.759 44 S HN 0.518 nan 8.310 nan 0.000 0.523 45 G N 0.281 109.136 108.800 0.092 0.000 2.213 45 G HA2 -0.249 3.716 3.960 0.007 0.000 0.236 45 G HA3 -0.249 3.716 3.960 0.007 0.000 0.236 45 G C -0.202 174.692 174.900 -0.010 0.000 0.991 45 G CA 0.060 45.182 45.100 0.036 0.000 0.629 45 G HN 0.591 nan 8.290 nan 0.000 0.517 46 E N 1.360 121.566 120.200 0.011 0.000 2.316 46 E HA 0.523 4.878 4.350 0.007 0.000 0.275 46 E C 0.012 176.439 176.600 -0.289 0.000 1.029 46 E CA 0.404 56.694 56.400 -0.184 0.000 0.871 46 E CB 0.815 30.404 29.700 -0.184 0.000 1.022 46 E HN 0.169 nan 8.360 nan 0.000 0.418 47 T N 3.254 117.468 114.554 -0.567 0.000 2.855 47 T HA 0.586 4.941 4.350 0.007 0.000 0.281 47 T C -0.991 173.231 174.700 -0.798 0.000 1.007 47 T CA -0.520 61.304 62.100 -0.461 0.000 1.009 47 T CB 0.420 69.133 68.868 -0.258 0.000 0.983 47 T HN 0.203 nan 8.240 nan 0.000 0.455 48 F N 1.376 121.309 119.950 -0.029 0.000 2.601 48 F HA 0.492 5.024 4.527 0.008 0.000 0.309 48 F C -0.022 175.768 175.800 -0.017 0.000 1.089 48 F CA -1.116 56.877 58.000 -0.012 0.000 0.940 48 F CB 2.089 41.105 39.000 0.026 0.000 1.273 48 F HN 0.492 nan 8.300 nan 0.000 0.450 49 Q N 0.473 120.400 119.800 0.212 0.000 2.351 49 Q HA 0.858 5.203 4.340 0.007 0.000 0.273 49 Q C -1.925 174.156 176.000 0.135 0.000 1.077 49 Q CA -1.114 54.757 55.803 0.114 0.000 0.843 49 Q CB 2.520 31.300 28.738 0.070 0.000 1.367 49 Q HN 0.432 nan 8.270 nan 0.000 0.449 50 V N 2.032 121.996 119.914 0.083 0.000 2.350 50 V HA 0.206 4.330 4.120 0.007 0.000 0.276 50 V C -0.112 176.025 176.094 0.071 0.000 1.028 50 V CA -0.607 61.747 62.300 0.090 0.000 0.860 50 V CB 0.948 32.803 31.823 0.055 0.000 0.990 50 V HN 0.792 nan 8.190 nan 0.000 0.453 51 E N 2.536 122.802 120.200 0.110 0.000 2.418 51 E HA 0.170 4.524 4.350 0.007 0.000 0.261 51 E C -0.313 176.333 176.600 0.078 0.000 1.070 51 E CA -0.409 56.052 56.400 0.102 0.000 0.931 51 E CB 1.006 30.795 29.700 0.148 0.000 0.954 51 E HN 0.481 nan 8.360 nan 0.000 0.439 52 V N 4.424 124.375 119.914 0.061 0.000 2.644 52 V HA -0.038 4.087 4.120 0.007 0.000 0.305 52 V C -1.967 174.192 176.094 0.110 0.000 1.053 52 V CA -0.879 61.449 62.300 0.048 0.000 1.186 52 V CB -0.140 31.701 31.823 0.031 0.000 0.895 52 V HN 0.609 nan 8.190 nan 0.000 0.490 53 P HA 0.333 nan 4.420 nan 0.000 0.265 53 P C 0.262 177.674 177.300 0.187 0.000 1.193 53 P CA 0.619 63.767 63.100 0.079 0.000 0.765 53 P CB 0.654 32.337 31.700 -0.028 0.000 0.823 54 G N 0.350 109.357 108.800 0.345 0.000 2.706 54 G HA2 0.336 4.301 3.960 0.007 0.000 0.307 54 G HA3 0.336 4.301 3.960 0.007 0.000 0.307 54 G C 0.665 175.584 174.900 0.033 0.000 1.307 54 G CA -0.088 45.073 45.100 0.102 0.000 0.790 54 G HN 0.318 nan 8.290 nan 0.000 0.503 55 S N -0.331 115.347 115.700 -0.037 0.000 2.500 55 S HA -0.153 4.321 4.470 0.007 0.000 0.239 55 S C 1.802 176.331 174.600 -0.119 0.000 0.989 55 S CA 1.785 59.953 58.200 -0.053 0.000 0.951 55 S CB -0.137 63.036 63.200 -0.044 0.000 0.759 55 S HN 0.724 nan 8.310 nan 0.000 0.523 56 Q N 1.002 120.649 119.800 -0.256 0.000 2.482 56 Q HA 0.034 4.378 4.340 0.007 0.000 0.209 56 Q C -0.511 175.230 176.000 -0.433 0.000 0.961 56 Q CA 0.651 56.231 55.803 -0.372 0.000 0.945 56 Q CB -0.680 27.760 28.738 -0.497 0.000 1.012 56 Q HN 0.776 nan 8.270 nan 0.000 0.515 57 H N 1.001 120.025 119.070 -0.077 0.000 2.457 57 H HA 0.501 5.061 4.556 0.007 0.000 0.335 57 H C 0.166 175.482 175.328 -0.020 0.000 1.115 57 H CA -0.913 55.103 56.048 -0.052 0.000 1.219 57 H CB 1.536 31.272 29.762 -0.043 0.000 1.471 57 H HN 0.231 nan 8.280 nan 0.000 0.491 58 I N -1.118 119.529 120.570 0.128 0.000 2.934 58 I HA 0.258 4.432 4.170 0.007 0.000 0.315 58 I C 0.399 176.562 176.117 0.076 0.000 0.997 58 I CA -0.760 60.589 61.300 0.082 0.000 1.184 58 I CB 1.143 39.186 38.000 0.071 0.000 1.400 58 I HN 0.462 nan 8.210 nan 0.000 0.549 59 D N 1.456 121.887 120.400 0.052 0.000 2.149 59 D HA -0.172 4.473 4.640 0.007 0.000 0.198 59 D C 2.303 178.624 176.300 0.036 0.000 0.990 59 D CA 2.056 56.079 54.000 0.038 0.000 0.839 59 D CB -0.111 40.706 40.800 0.029 0.000 0.948 59 D HN 0.787 nan 8.370 nan 0.000 0.460 60 S N -0.005 115.722 115.700 0.045 0.000 2.469 60 S HA -0.156 4.318 4.470 0.007 0.000 0.238 60 S C 1.750 176.377 174.600 0.044 0.000 0.998 60 S CA 0.736 58.963 58.200 0.044 0.000 0.957 60 S CB -0.246 62.986 63.200 0.054 0.000 0.764 60 S HN 0.294 nan 8.310 nan 0.000 0.514 61 Q N 0.589 120.418 119.800 0.049 0.000 2.389 61 Q HA 0.151 4.496 4.340 0.007 0.000 0.204 61 Q C 1.963 177.947 176.000 -0.028 0.000 0.944 61 Q CA 0.423 56.246 55.803 0.032 0.000 0.908 61 Q CB -0.006 28.775 28.738 0.070 0.000 1.002 61 Q HN 0.603 nan 8.270 nan 0.000 0.493 62 K N 0.964 121.350 120.400 -0.023 0.000 2.009 62 K HA -0.167 4.157 4.320 0.007 0.000 0.210 62 K C 1.899 178.479 176.600 -0.035 0.000 1.049 62 K CA 1.275 57.535 56.287 -0.045 0.000 0.929 62 K CB 0.005 32.493 32.500 -0.020 0.000 0.714 62 K HN 0.034 nan 8.250 nan 0.000 0.440 63 K N 0.256 120.649 120.400 -0.012 0.000 2.097 63 K HA -0.096 4.228 4.320 0.007 0.000 0.206 63 K C 2.131 178.729 176.600 -0.004 0.000 1.049 63 K CA 1.146 57.429 56.287 -0.005 0.000 0.933 63 K CB -0.072 32.431 32.500 0.004 0.000 0.717 63 K HN 0.151 nan 8.250 nan 0.000 0.442 64 A N 1.142 123.962 122.820 -0.001 0.000 1.968 64 A HA -0.096 4.228 4.320 0.007 0.000 0.217 64 A C 2.040 179.622 177.584 -0.004 0.000 1.169 64 A CA 1.032 53.073 52.037 0.007 0.000 0.638 64 A CB -0.431 18.583 19.000 0.024 0.000 0.812 64 A HN 0.155 nan 8.150 nan 0.000 0.446 65 I N -0.168 120.380 120.570 -0.038 0.000 2.226 65 I HA -0.225 3.950 4.170 0.007 0.000 0.245 65 I C 2.382 178.484 176.117 -0.025 0.000 1.100 65 I CA 1.261 62.526 61.300 -0.057 0.000 1.374 65 I CB -0.233 37.671 38.000 -0.160 0.000 1.057 65 I HN 0.267 nan 8.210 nan 0.000 0.413 66 E N 0.436 120.622 120.200 -0.023 0.000 2.072 66 E HA -0.231 4.124 4.350 0.007 0.000 0.191 66 E C 2.135 178.740 176.600 0.010 0.000 0.985 66 E CA 0.906 57.303 56.400 -0.005 0.000 0.801 66 E CB -0.429 29.267 29.700 -0.006 0.000 0.750 66 E HN 0.436 nan 8.360 nan 0.000 0.452 67 R N 0.286 120.791 120.500 0.009 0.000 2.083 67 R HA -0.157 4.188 4.340 0.007 0.000 0.237 67 R C 2.326 178.640 176.300 0.024 0.000 1.137 67 R CA 1.810 57.920 56.100 0.015 0.000 0.951 67 R CB -0.213 30.095 30.300 0.013 0.000 0.851 67 R HN 0.075 nan 8.270 nan 0.000 0.434 68 M N 1.226 120.841 119.600 0.025 0.000 2.117 68 M HA -0.135 4.349 4.480 0.007 0.000 0.262 68 M C 1.646 177.979 176.300 0.054 0.000 1.065 68 M CA 1.831 57.153 55.300 0.036 0.000 1.114 68 M CB -0.013 32.609 32.600 0.036 0.000 1.361 68 M HN 0.030 nan 8.290 nan 0.000 0.408 69 K N -0.209 120.224 120.400 0.054 0.000 2.097 69 K HA -0.156 4.169 4.320 0.007 0.000 0.206 69 K C 1.619 178.279 176.600 0.100 0.000 1.049 69 K CA 1.495 57.834 56.287 0.086 0.000 0.933 69 K CB -0.390 32.149 32.500 0.065 0.000 0.717 69 K HN 0.383 nan 8.250 nan 0.000 0.442 70 D N 0.245 120.680 120.400 0.059 0.000 2.117 70 D HA -0.122 4.522 4.640 0.007 0.000 0.197 70 D C 1.875 178.196 176.300 0.035 0.000 0.987 70 D CA 1.367 55.392 54.000 0.041 0.000 0.829 70 D CB -0.426 40.389 40.800 0.024 0.000 0.961 70 D HN 0.120 nan 8.370 nan 0.000 0.460 71 T N 1.086 115.664 114.554 0.041 0.000 2.777 71 T HA -0.038 4.317 4.350 0.007 0.000 0.266 71 T C 2.205 176.940 174.700 0.057 0.000 1.040 71 T CA 0.465 62.587 62.100 0.038 0.000 1.141 71 T CB -0.202 68.687 68.868 0.035 0.000 0.868 71 T HN 0.113 nan 8.240 nan 0.000 0.444 72 L N 0.466 121.745 121.223 0.093 0.000 2.046 72 L HA -0.068 4.277 4.340 0.007 0.000 0.208 72 L C 2.867 179.803 176.870 0.110 0.000 1.077 72 L CA 1.334 56.259 54.840 0.143 0.000 0.747 72 L CB -0.496 41.684 42.059 0.201 0.000 0.896 72 L HN 0.171 nan 8.230 nan 0.000 0.432 73 R N 0.413 120.922 120.500 0.015 0.000 2.070 73 R HA -0.207 4.138 4.340 0.007 0.000 0.233 73 R C 2.320 178.539 176.300 -0.136 0.000 1.137 73 R CA 1.772 57.683 56.100 -0.316 0.000 0.945 73 R CB -0.283 29.830 30.300 -0.310 0.000 0.845 73 R HN 0.177 nan 8.270 nan 0.000 0.430 74 I N 0.925 121.463 120.570 -0.053 0.000 2.394 74 I HA -0.183 3.992 4.170 0.007 0.000 0.251 74 I C 1.690 177.799 176.117 -0.014 0.000 1.136 74 I CA 1.635 62.915 61.300 -0.033 0.000 1.425 74 I CB -0.230 37.758 38.000 -0.020 0.000 1.079 74 I HN 0.192 nan 8.210 nan 0.000 0.425 75 T N -0.235 114.330 114.554 0.018 0.000 2.674 75 T HA -0.259 4.096 4.350 0.007 0.000 0.265 75 T C 1.716 176.436 174.700 0.034 0.000 1.039 75 T CA 2.031 64.153 62.100 0.036 0.000 1.150 75 T CB -0.663 68.249 68.868 0.073 0.000 0.864 75 T HN 0.470 nan 8.240 nan 0.000 0.427 76 Y N 1.942 122.209 120.300 -0.054 0.000 2.040 76 Y HA -0.208 4.346 4.550 0.007 0.000 0.275 76 Y C 2.044 177.899 175.900 -0.076 0.000 1.171 76 Y CA 1.417 59.476 58.100 -0.068 0.000 1.123 76 Y CB -0.698 37.681 38.460 -0.135 0.000 0.963 76 Y HN 0.130 nan 8.280 nan 0.000 0.493 77 L N -0.392 120.741 121.223 -0.151 0.000 2.131 77 L HA -0.176 4.168 4.340 0.007 0.000 0.210 77 L C 2.260 179.012 176.870 -0.196 0.000 1.092 77 L CA 1.826 56.544 54.840 -0.202 0.000 0.759 77 L CB -0.803 41.222 42.059 -0.056 0.000 0.903 77 L HN 0.449 nan 8.230 nan 0.000 0.435 78 T N -4.442 110.030 114.554 -0.137 0.000 3.107 78 T HA 0.059 4.414 4.350 0.007 0.000 0.249 78 T C 0.607 175.242 174.700 -0.108 0.000 1.096 78 T CA -0.199 61.842 62.100 -0.100 0.000 1.012 78 T CB -0.093 68.742 68.868 -0.056 0.000 0.977 78 T HN 0.377 nan 8.240 nan 0.000 0.527 79 E N 0.966 121.069 120.200 -0.162 0.000 2.389 79 E HA -0.142 4.212 4.350 0.007 0.000 0.243 79 E C -0.832 175.739 176.600 -0.049 0.000 1.154 79 E CA 0.374 56.697 56.400 -0.129 0.000 0.723 79 E CB -2.315 27.314 29.700 -0.119 0.000 1.261 79 E HN 0.528 nan 8.360 nan 0.000 0.390 80 T N 1.285 115.823 114.554 -0.026 0.000 2.851 80 T HA 0.155 4.509 4.350 0.007 0.000 0.298 80 T C 0.481 175.204 174.700 0.038 0.000 0.977 80 T CA -0.334 61.769 62.100 0.004 0.000 1.126 80 T CB 0.880 69.752 68.868 0.007 0.000 0.916 80 T HN 0.062 nan 8.240 nan 0.000 0.529 81 K N 3.257 123.677 120.400 0.034 0.000 2.412 81 K HA 0.213 4.538 4.320 0.007 0.000 0.284 81 K C 0.088 176.717 176.600 0.048 0.000 1.046 81 K CA -0.043 56.273 56.287 0.048 0.000 0.999 81 K CB 0.437 32.952 32.500 0.025 0.000 0.941 81 K HN 0.536 nan 8.250 nan 0.000 0.474 82 I N 2.525 123.140 120.570 0.076 0.000 2.474 82 I HA -0.077 4.097 4.170 0.007 0.000 0.287 82 I C 1.234 177.337 176.117 -0.022 0.000 1.048 82 I CA 0.104 61.430 61.300 0.044 0.000 1.383 82 I CB 1.096 39.157 38.000 0.102 0.000 1.412 82 I HN 0.716 nan 8.210 nan 0.000 0.531 83 D N 4.768 125.149 120.400 -0.032 0.000 2.394 83 D HA 0.090 4.734 4.640 0.007 0.000 0.237 83 D C 0.064 176.319 176.300 -0.074 0.000 1.028 83 D CA 1.293 55.265 54.000 -0.047 0.000 0.937 83 D CB 0.509 41.289 40.800 -0.033 0.000 1.072 83 D HN 0.383 nan 8.370 nan 0.000 0.457 84 K N -0.397 119.960 120.400 -0.072 0.000 2.435 84 K HA 0.579 4.903 4.320 0.007 0.000 0.251 84 K C -1.197 175.335 176.600 -0.112 0.000 0.954 84 K CA -0.692 55.543 56.287 -0.086 0.000 0.820 84 K CB 2.699 35.159 32.500 -0.067 0.000 1.292 84 K HN -0.000 nan 8.250 nan 0.000 0.436 85 L N 1.408 122.544 121.223 -0.145 0.000 2.362 85 L HA 0.451 4.796 4.340 0.007 0.000 0.275 85 L C -0.745 176.029 176.870 -0.160 0.000 0.998 85 L CA -1.034 53.683 54.840 -0.205 0.000 0.820 85 L CB 1.899 43.709 42.059 -0.416 0.000 1.270 85 L HN 0.683 nan 8.230 nan 0.000 0.415 86 c N 5.393 123.880 118.600 -0.189 0.000 2.325 86 c HA 0.711 5.286 4.570 0.007 0.000 0.347 86 c C 0.183 174.090 174.090 -0.305 0.000 1.263 86 c CA -0.448 55.747 56.329 -0.223 0.000 1.806 86 c CB -0.274 42.075 42.510 -0.268 0.000 2.405 86 c HN 0.593 nan 8.230 nan 0.000 0.537 87 V N 4.739 124.526 119.914 -0.212 0.000 2.914 87 V HA 0.693 4.818 4.120 0.007 0.000 0.314 87 V C -0.716 175.311 176.094 -0.111 0.000 1.084 87 V CA -0.933 61.285 62.300 -0.137 0.000 0.963 87 V CB 1.604 33.482 31.823 0.090 0.000 1.025 87 V HN 0.907 nan 8.190 nan 0.000 0.432 88 W N 3.258 124.606 121.300 0.080 0.000 2.316 88 W HA 0.347 5.010 4.660 0.005 0.000 0.311 88 W C 0.496 177.084 176.519 0.115 0.000 1.217 88 W CA -0.054 57.338 57.345 0.078 0.000 1.199 88 W CB 1.418 30.906 29.460 0.047 0.000 1.202 88 W HN 1.024 nan 8.180 nan 0.000 0.528 89 N N 0.907 119.796 118.700 0.315 0.000 2.230 89 N HA -0.132 4.613 4.740 0.007 0.000 0.202 89 N C 0.317 175.935 175.510 0.180 0.000 1.119 89 N CA 0.017 53.209 53.050 0.238 0.000 0.851 89 N CB -0.415 38.195 38.487 0.205 0.000 0.990 89 N HN 0.252 nan 8.380 nan 0.000 0.497 90 N N 0.171 118.981 118.700 0.184 0.000 2.276 90 N HA 0.057 4.801 4.740 0.007 0.000 0.212 90 N C -0.549 175.009 175.510 0.079 0.000 1.127 90 N CA 0.007 53.124 53.050 0.111 0.000 0.834 90 N CB 0.308 38.848 38.487 0.089 0.000 1.014 90 N HN -0.016 nan 8.380 nan 0.000 0.491 91 K N -0.118 120.347 120.400 0.108 0.000 2.385 91 K HA 0.467 4.791 4.320 0.007 0.000 0.248 91 K C -0.923 175.721 176.600 0.074 0.000 0.955 91 K CA -0.392 55.941 56.287 0.076 0.000 0.816 91 K CB 1.986 34.537 32.500 0.085 0.000 1.250 91 K HN -0.046 nan 8.250 nan 0.000 0.434 92 T N 3.226 117.804 114.554 0.040 0.000 2.847 92 T HA 0.388 4.743 4.350 0.007 0.000 0.291 92 T C -2.184 172.519 174.700 0.005 0.000 0.998 92 T CA -1.270 60.842 62.100 0.020 0.000 0.967 92 T CB 1.517 70.389 68.868 0.007 0.000 0.954 92 T HN 0.361 nan 8.240 nan 0.000 0.441 93 P HA 0.200 nan 4.420 nan 0.000 0.273 93 P C -0.160 177.171 177.300 0.053 0.000 1.250 93 P CA -0.628 62.456 63.100 -0.027 0.000 0.793 93 P CB 0.586 32.232 31.700 -0.090 0.000 1.011 94 N N -0.503 118.240 118.700 0.072 0.000 2.294 94 N HA 0.061 4.805 4.740 0.007 0.000 0.248 94 N C 0.191 175.900 175.510 0.331 0.000 1.242 94 N CA 0.332 53.526 53.050 0.239 0.000 0.848 94 N CB 0.136 38.826 38.487 0.338 0.000 1.084 94 N HN 0.338 nan 8.380 nan 0.000 0.457 95 S N 2.252 118.161 115.700 0.348 0.000 2.437 95 S HA 0.364 4.839 4.470 0.007 0.000 0.305 95 S C -0.183 174.644 174.600 0.379 0.000 1.109 95 S CA -0.863 57.559 58.200 0.370 0.000 1.099 95 S CB 0.375 63.810 63.200 0.393 0.000 1.004 95 S HN 0.334 nan 8.310 nan 0.000 0.475 96 I N 4.809 125.530 120.570 0.251 0.000 2.517 96 I HA 0.209 4.383 4.170 0.007 0.000 0.285 96 I C 1.170 177.321 176.117 0.057 0.000 1.106 96 I CA -0.183 61.158 61.300 0.069 0.000 1.402 96 I CB 1.103 39.124 38.000 0.036 0.000 1.399 96 I HN 0.873 nan 8.210 nan 0.000 0.535 97 A N 5.455 128.079 122.820 -0.327 0.000 1.993 97 A HA 0.707 5.032 4.320 0.007 0.000 0.207 97 A C 0.831 178.228 177.584 -0.311 0.000 1.224 97 A CA 0.723 52.393 52.037 -0.612 0.000 0.749 97 A CB 0.285 18.354 19.000 -1.552 0.000 0.884 97 A HN 0.742 nan 8.150 nan 0.000 0.467 98 A N -1.117 121.549 122.820 -0.257 0.000 2.612 98 A HA 0.698 5.022 4.320 0.007 0.000 0.293 98 A C -1.312 176.197 177.584 -0.126 0.000 1.075 98 A CA -0.262 51.680 52.037 -0.158 0.000 0.680 98 A CB 0.728 19.630 19.000 -0.164 0.000 1.279 98 A HN 0.644 nan 8.150 nan 0.000 0.411 99 I N 0.774 121.297 120.570 -0.078 0.000 2.769 99 I HA 0.717 4.891 4.170 0.007 0.000 0.298 99 I C -0.365 175.726 176.117 -0.043 0.000 1.128 99 I CA -0.306 60.957 61.300 -0.060 0.000 1.031 99 I CB 2.314 40.298 38.000 -0.026 0.000 1.235 99 I HN 0.989 nan 8.210 nan 0.000 0.423 100 S N 6.599 122.274 115.700 -0.041 0.000 2.570 100 S HA 0.816 5.290 4.470 0.007 0.000 0.286 100 S C -0.997 173.593 174.600 -0.018 0.000 1.099 100 S CA -0.853 57.331 58.200 -0.028 0.000 0.913 100 S CB 2.120 65.300 63.200 -0.034 0.000 1.085 100 S HN 0.601 nan 8.310 nan 0.000 0.480 101 M N 2.217 121.811 119.600 -0.010 0.000 2.326 101 M HA 0.489 4.974 4.480 0.007 0.000 0.292 101 M C -0.927 175.370 176.300 -0.006 0.000 1.081 101 M CA -0.499 54.799 55.300 -0.003 0.000 0.919 101 M CB 2.695 35.299 32.600 0.006 0.000 1.634 101 M HN 0.889 nan 8.290 nan 0.000 0.451 102 K N 1.276 121.672 120.400 -0.007 0.000 2.267 102 K HA 0.740 5.064 4.320 0.007 0.000 0.246 102 K C -1.267 175.331 176.600 -0.005 0.000 0.954 102 K CA -0.839 55.444 56.287 -0.007 0.000 0.824 102 K CB 2.145 34.639 32.500 -0.010 0.000 1.167 102 K HN 0.572 nan 8.250 nan 0.000 0.431 103 N N 0.000 118.697 118.700 -0.005 0.000 1.763 103 N HA 0.000 4.744 4.740 0.007 0.000 0.220 103 N CA 0.000 53.047 53.050 -0.004 0.000 0.885 103 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667