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 1ssc_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EG 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.607 176.600 0.011 0.000 0.988 1 K CA 0.000 56.292 56.287 0.009 0.000 0.838 1 K CB 0.000 32.505 32.500 0.008 0.000 1.064 2 E N 1.616 121.823 120.200 0.012 0.000 2.414 2 E HA 0.021 4.372 4.350 0.001 0.000 0.263 2 E C -0.440 176.173 176.600 0.020 0.000 1.000 2 E CA 0.047 56.456 56.400 0.016 0.000 0.914 2 E CB 0.671 30.380 29.700 0.015 0.000 0.948 2 E HN 0.505 nan 8.360 nan 0.000 0.444 3 T N 1.301 115.869 114.554 0.024 0.000 2.860 3 T HA 0.291 4.642 4.350 0.001 0.000 0.299 3 T C 1.163 175.888 174.700 0.041 0.000 1.045 3 T CA -0.191 61.925 62.100 0.028 0.000 1.071 3 T CB 1.585 70.468 68.868 0.025 0.000 0.985 3 T HN 0.503 nan 8.240 nan 0.000 0.537 4 A N 1.733 124.578 122.820 0.042 0.000 1.933 4 A HA 0.191 4.512 4.320 0.001 0.000 0.218 4 A C 2.631 180.273 177.584 0.097 0.000 1.175 4 A CA 1.676 53.751 52.037 0.063 0.000 0.628 4 A CB -1.466 17.563 19.000 0.048 0.000 0.814 4 A HN 1.235 nan 8.150 nan 0.000 0.444 5 A N -0.092 122.769 122.820 0.069 0.000 1.877 5 A HA 0.174 4.495 4.320 0.001 0.000 0.216 5 A C 2.503 180.171 177.584 0.139 0.000 1.186 5 A CA 2.029 54.115 52.037 0.082 0.000 0.620 5 A CB -1.005 18.013 19.000 0.030 0.000 0.822 5 A HN 1.044 nan 8.150 nan 0.000 0.443 6 A N -0.284 122.592 122.820 0.093 0.000 1.930 6 A HA -0.148 4.173 4.320 0.001 0.000 0.217 6 A C 2.117 179.752 177.584 0.085 0.000 1.175 6 A CA 1.954 54.041 52.037 0.083 0.000 0.627 6 A CB -0.433 18.596 19.000 0.049 0.000 0.815 6 A HN 0.566 nan 8.150 nan 0.000 0.443 7 K N -1.457 118.993 120.400 0.083 0.000 2.097 7 K HA -0.159 4.162 4.320 0.001 0.000 0.206 7 K C 1.756 178.390 176.600 0.056 0.000 1.049 7 K CA 1.569 57.886 56.287 0.050 0.000 0.933 7 K CB -0.326 32.203 32.500 0.049 0.000 0.717 7 K HN 0.411 nan 8.250 nan 0.000 0.442 8 F N 2.199 122.166 119.950 0.029 0.000 2.102 8 F HA -0.161 4.367 4.527 0.002 0.000 0.298 8 F C 1.788 177.633 175.800 0.075 0.000 1.105 8 F CA 1.805 59.863 58.000 0.096 0.000 1.239 8 F CB -0.043 39.013 39.000 0.092 0.000 0.991 8 F HN 0.119 nan 8.300 nan 0.000 0.474 9 E N -0.083 120.235 120.200 0.196 0.000 2.077 9 E HA -0.274 4.077 4.350 0.001 0.000 0.193 9 E C 2.317 178.903 176.600 -0.024 0.000 0.989 9 E CA 1.342 57.798 56.400 0.093 0.000 0.800 9 E CB -0.333 29.444 29.700 0.128 0.000 0.746 9 E HN 0.401 nan 8.360 nan 0.000 0.452 10 R N 0.997 121.478 120.500 -0.032 0.000 2.081 10 R HA -0.163 4.178 4.340 0.001 0.000 0.235 10 R C 2.155 178.381 176.300 -0.123 0.000 1.131 10 R CA 1.557 57.628 56.100 -0.048 0.000 0.960 10 R CB 0.073 30.351 30.300 -0.036 0.000 0.856 10 R HN 0.201 nan 8.270 nan 0.000 0.436 11 Q N -1.529 118.078 119.800 -0.321 0.000 2.245 11 Q HA -0.075 4.266 4.340 0.001 0.000 0.201 11 Q C 0.834 176.235 176.000 -0.997 0.000 0.955 11 Q CA 0.828 56.246 55.803 -0.642 0.000 0.870 11 Q CB 0.452 28.638 28.738 -0.919 0.000 0.945 11 Q HN 0.579 nan 8.270 nan 0.000 0.461 12 H N -2.153 116.601 119.070 -0.527 0.000 3.535 12 H HA 0.249 4.807 4.556 0.002 0.000 0.260 12 H C 0.031 175.199 175.328 -0.268 0.000 1.173 12 H CA -0.041 55.639 56.048 -0.614 0.000 1.168 12 H CB 0.929 30.098 29.762 -0.989 0.000 1.568 12 H HN 0.083 nan 8.280 nan 0.000 0.602 13 M N 1.277 120.866 119.600 -0.018 0.000 2.264 13 M HA 0.215 4.695 4.480 0.001 0.000 0.352 13 M C -0.384 175.988 176.300 0.120 0.000 1.173 13 M CA -0.149 55.191 55.300 0.067 0.000 1.075 13 M CB 1.565 34.213 32.600 0.080 0.000 1.621 13 M HN -0.033 nan 8.290 nan 0.000 0.457 14 D N 1.024 121.464 120.400 0.066 0.000 2.621 14 D HA 0.280 4.921 4.640 0.001 0.000 0.274 14 D C -0.043 176.325 176.300 0.113 0.000 1.215 14 D CA -0.010 54.029 54.000 0.065 0.000 0.810 14 D CB 0.658 41.483 40.800 0.043 0.000 1.248 14 D HN 0.420 nan 8.370 nan 0.000 0.517 15 S N -0.418 115.340 115.700 0.097 0.000 2.607 15 S HA -0.076 4.395 4.470 0.001 0.000 0.224 15 S C 1.757 176.415 174.600 0.097 0.000 0.969 15 S CA 0.640 58.900 58.200 0.100 0.000 0.927 15 S CB 0.068 63.312 63.200 0.074 0.000 0.772 15 S HN 0.508 nan 8.310 nan 0.000 0.533 16 S N 1.177 116.937 115.700 0.100 0.000 2.575 16 S HA 0.080 4.550 4.470 0.001 0.000 0.215 16 S C 0.712 175.358 174.600 0.077 0.000 0.966 16 S CA 0.121 58.366 58.200 0.074 0.000 0.911 16 S CB -0.120 63.113 63.200 0.054 0.000 0.780 16 S HN 0.469 nan 8.310 nan 0.000 0.514 17 T N -2.539 112.086 114.554 0.118 0.000 2.909 17 T HA 0.571 4.922 4.350 0.001 0.000 0.299 17 T C 0.317 175.015 174.700 -0.003 0.000 1.073 17 T CA -0.517 61.613 62.100 0.050 0.000 0.999 17 T CB 1.623 70.536 68.868 0.075 0.000 1.098 17 T HN -0.133 nan 8.240 nan 0.000 0.477 18 S N 0.874 116.502 115.700 -0.121 0.000 2.496 18 S HA 0.599 5.070 4.470 0.001 0.000 0.224 18 S C 0.767 175.135 174.600 -0.387 0.000 0.996 18 S CA 0.420 58.533 58.200 -0.145 0.000 0.927 18 S CB -0.309 62.839 63.200 -0.086 0.000 0.774 18 S HN 1.251 nan 8.310 nan 0.000 0.524 19 A N 0.157 122.567 122.820 -0.683 0.000 2.522 19 A HA 0.705 5.025 4.320 0.001 0.000 0.291 19 A C -1.152 175.941 177.584 -0.818 0.000 1.039 19 A CA -0.420 51.080 52.037 -0.896 0.000 0.643 19 A CB -0.047 18.716 19.000 -0.393 0.000 1.310 19 A HN 0.370 nan 8.150 nan 0.000 0.436 20 A N 0.570 122.932 122.820 -0.763 0.000 2.520 20 A HA 0.488 4.809 4.320 0.001 0.000 0.245 20 A C 1.263 178.654 177.584 -0.321 0.000 1.072 20 A CA 0.607 52.199 52.037 -0.741 0.000 0.761 20 A CB -0.295 18.335 19.000 -0.616 0.000 1.004 20 A HN 2.067 nan 8.150 nan 0.000 0.499 21 S N 1.036 116.633 115.700 -0.172 0.000 2.524 21 S HA 0.295 4.766 4.470 0.001 0.000 0.216 21 S C 0.643 175.232 174.600 -0.019 0.000 0.987 21 S CA 0.505 58.661 58.200 -0.073 0.000 0.909 21 S CB -0.451 62.733 63.200 -0.028 0.000 0.781 21 S HN 1.911 nan 8.310 nan 0.000 0.521 22 S N 0.397 116.109 115.700 0.020 0.000 2.615 22 S HA 0.469 4.939 4.470 0.001 0.000 0.269 22 S C 0.637 175.279 174.600 0.069 0.000 1.161 22 S CA 0.003 58.226 58.200 0.038 0.000 0.817 22 S CB 0.823 64.049 63.200 0.044 0.000 1.131 22 S HN 0.401 nan 8.310 nan 0.000 0.467 23 S N 0.907 116.642 115.700 0.057 0.000 2.469 23 S HA -0.065 4.405 4.470 0.001 0.000 0.238 23 S C 1.066 175.724 174.600 0.097 0.000 0.998 23 S CA 0.973 59.216 58.200 0.072 0.000 0.957 23 S CB -0.792 62.439 63.200 0.052 0.000 0.764 23 S HN 0.674 nan 8.310 nan 0.000 0.514 24 N N 0.252 119.006 118.700 0.090 0.000 2.412 24 N HA 0.082 4.823 4.740 0.001 0.000 0.184 24 N C 1.008 176.571 175.510 0.089 0.000 1.101 24 N CA 0.279 53.376 53.050 0.079 0.000 0.881 24 N CB -0.324 38.189 38.487 0.043 0.000 0.969 24 N HN 0.599 nan 8.380 nan 0.000 0.459 25 Y N 1.396 121.693 120.300 -0.004 0.000 2.040 25 Y HA -0.369 4.183 4.550 0.003 0.000 0.275 25 Y C 2.470 178.338 175.900 -0.053 0.000 1.171 25 Y CA 1.768 59.844 58.100 -0.040 0.000 1.123 25 Y CB -0.553 37.886 38.460 -0.035 0.000 0.963 25 Y HN 0.058 nan 8.280 nan 0.000 0.493 26 c N 0.769 119.447 118.600 0.130 0.000 2.413 26 c HA -0.219 4.352 4.570 0.001 0.000 0.276 26 c C 2.538 176.609 174.090 -0.031 0.000 1.236 26 c CA 1.411 57.767 56.329 0.045 0.000 1.735 26 c CB -1.457 41.169 42.510 0.194 0.000 2.031 26 c HN 0.654 nan 8.230 nan 0.000 0.474 27 N N 0.707 119.463 118.700 0.092 0.000 2.069 27 N HA -0.162 4.579 4.740 0.001 0.000 0.191 27 N C 1.753 177.257 175.510 -0.010 0.000 1.031 27 N CA 1.538 54.662 53.050 0.123 0.000 0.852 27 N CB -0.574 37.979 38.487 0.109 0.000 1.018 27 N HN 0.655 nan 8.380 nan 0.000 0.423 28 Q N -0.371 119.368 119.800 -0.100 0.000 2.046 28 Q HA 0.073 4.414 4.340 0.001 0.000 0.200 28 Q C 2.064 177.912 176.000 -0.254 0.000 0.975 28 Q CA 1.066 56.774 55.803 -0.159 0.000 0.836 28 Q CB -0.027 28.605 28.738 -0.177 0.000 0.896 28 Q HN 0.306 nan 8.270 nan 0.000 0.428 29 M N -0.387 118.941 119.600 -0.454 0.000 2.175 29 M HA -0.068 4.412 4.480 0.001 0.000 0.264 29 M C 2.050 178.201 176.300 -0.249 0.000 1.063 29 M CA 1.203 56.166 55.300 -0.562 0.000 1.119 29 M CB -0.568 31.274 32.600 -1.262 0.000 1.377 29 M HN 0.320 nan 8.290 nan 0.000 0.415 30 M N 0.180 119.680 119.600 -0.166 0.000 2.159 30 M HA -0.173 4.308 4.480 0.001 0.000 0.263 30 M C 2.106 178.385 176.300 -0.035 0.000 1.063 30 M CA 1.477 56.723 55.300 -0.090 0.000 1.110 30 M CB -1.253 31.154 32.600 -0.322 0.000 1.374 30 M HN 0.145 nan 8.290 nan 0.000 0.411 31 K N 1.261 121.638 120.400 -0.037 0.000 2.007 31 K HA -0.066 4.255 4.320 0.001 0.000 0.206 31 K C 2.048 178.627 176.600 -0.034 0.000 1.047 31 K CA 2.292 58.571 56.287 -0.015 0.000 0.937 31 K CB -0.709 31.782 32.500 -0.015 0.000 0.718 31 K HN 0.310 nan 8.250 nan 0.000 0.438 32 S N 0.027 115.685 115.700 -0.070 0.000 2.419 32 S HA -0.066 4.405 4.470 0.001 0.000 0.233 32 S C 1.609 176.178 174.600 -0.051 0.000 1.016 32 S CA 0.517 58.676 58.200 -0.069 0.000 0.974 32 S CB -0.283 62.855 63.200 -0.103 0.000 0.786 32 S HN 0.217 nan 8.310 nan 0.000 0.492 33 R N 1.326 121.801 120.500 -0.042 0.000 2.320 33 R HA 0.246 4.587 4.340 0.001 0.000 0.211 33 R C 0.315 176.607 176.300 -0.013 0.000 0.931 33 R CA 0.354 56.447 56.100 -0.012 0.000 1.071 33 R CB -1.417 28.912 30.300 0.048 0.000 1.025 33 R HN 0.563 nan 8.270 nan 0.000 0.495 34 N N 0.257 118.951 118.700 -0.010 0.000 2.747 34 N HA -0.167 4.574 4.740 0.001 0.000 0.249 34 N C 0.160 175.673 175.510 0.005 0.000 1.107 34 N CA 0.373 53.424 53.050 0.002 0.000 0.707 34 N CB -1.247 37.239 38.487 -0.002 0.000 1.054 34 N HN 0.268 nan 8.380 nan 0.000 0.555 35 L N -1.370 119.853 121.223 0.000 0.000 2.558 35 L HA 0.113 4.454 4.340 0.001 0.000 0.225 35 L C 1.677 178.578 176.870 0.052 0.000 1.128 35 L CA 1.334 56.169 54.840 -0.008 0.000 0.868 35 L CB -0.096 41.925 42.059 -0.063 0.000 1.006 35 L HN 0.464 nan 8.230 nan 0.000 0.454 36 T N -5.494 109.114 114.554 0.090 0.000 3.215 36 T HA 0.167 4.517 4.350 0.001 0.000 0.271 36 T C 1.311 176.138 174.700 0.213 0.000 1.012 36 T CA -0.401 61.804 62.100 0.175 0.000 0.899 36 T CB 0.393 69.376 68.868 0.192 0.000 1.089 36 T HN -0.137 nan 8.240 nan 0.000 0.552 37 K N 2.080 122.565 120.400 0.142 0.000 1.985 37 K HA 0.015 4.336 4.320 0.001 0.000 0.210 37 K C 1.713 178.440 176.600 0.210 0.000 1.047 37 K CA 1.576 57.952 56.287 0.148 0.000 0.932 37 K CB -0.229 32.317 32.500 0.076 0.000 0.716 37 K HN 0.341 nan 8.250 nan 0.000 0.439 38 D N -0.197 120.267 120.400 0.107 0.000 2.301 38 D HA 0.035 4.675 4.640 0.001 0.000 0.206 38 D C 0.161 176.286 176.300 -0.292 0.000 0.979 38 D CA 0.425 54.408 54.000 -0.027 0.000 0.874 38 D CB 0.509 41.281 40.800 -0.047 0.000 0.968 38 D HN 0.284 nan 8.370 nan 0.000 0.510 39 R N -1.547 118.879 120.500 -0.123 0.000 2.774 39 R HA 0.376 4.717 4.340 0.001 0.000 0.279 39 R C -1.407 174.983 176.300 0.150 0.000 1.022 39 R CA -0.781 55.205 56.100 -0.190 0.000 0.855 39 R CB 0.257 30.447 30.300 -0.183 0.000 1.279 39 R HN -0.191 nan 8.270 nan 0.000 0.485 40 c N 1.734 120.455 118.600 0.202 0.000 2.555 40 c HA 0.234 4.804 4.570 0.001 0.000 0.385 40 c C 0.570 174.773 174.090 0.188 0.000 1.296 40 c CA -0.232 56.238 56.329 0.235 0.000 1.757 40 c CB -0.440 42.166 42.510 0.160 0.000 2.445 40 c HN 0.682 nan 8.230 nan 0.000 0.571 41 K N 6.171 126.701 120.400 0.216 0.000 2.416 41 K HA 0.097 4.418 4.320 0.001 0.000 0.283 41 K C -1.183 175.555 176.600 0.229 0.000 1.037 41 K CA -0.815 55.555 56.287 0.138 0.000 0.995 41 K CB 0.857 33.391 32.500 0.057 0.000 0.938 41 K HN 0.387 nan 8.250 nan 0.000 0.475 42 P HA -0.097 nan 4.420 nan 0.000 0.217 42 P C -0.282 177.144 177.300 0.211 0.000 1.151 42 P CA 0.611 63.810 63.100 0.166 0.000 0.828 42 P CB 0.306 32.057 31.700 0.086 0.000 0.788 43 V N -0.539 119.460 119.914 0.143 0.000 2.888 43 V HA 0.516 4.637 4.120 0.001 0.000 0.309 43 V C -0.885 175.220 176.094 0.018 0.000 1.114 43 V CA -0.580 61.781 62.300 0.101 0.000 0.940 43 V CB 2.145 34.010 31.823 0.070 0.000 1.021 43 V HN 0.008 nan 8.190 nan 0.000 0.426 44 N N 0.819 119.499 118.700 -0.034 0.000 2.446 44 N HA 0.641 5.382 4.740 0.001 0.000 0.272 44 N C -1.365 174.053 175.510 -0.154 0.000 1.127 44 N CA -0.275 52.685 53.050 -0.150 0.000 0.896 44 N CB 2.486 40.778 38.487 -0.324 0.000 1.658 44 N HN 0.654 nan 8.380 nan 0.000 0.483 45 T N 2.038 116.487 114.554 -0.176 0.000 2.824 45 T HA 0.541 4.892 4.350 0.001 0.000 0.282 45 T C -1.001 173.527 174.700 -0.286 0.000 0.993 45 T CA -0.253 61.773 62.100 -0.122 0.000 0.967 45 T CB 0.332 69.163 68.868 -0.061 0.000 0.960 45 T HN 0.247 nan 8.240 nan 0.000 0.441 46 F N 1.462 121.415 119.950 0.006 0.000 2.450 46 F HA 0.603 5.130 4.527 0.000 0.000 0.332 46 F C 0.060 175.724 175.800 -0.226 0.000 1.093 46 F CA -0.985 56.955 58.000 -0.099 0.000 1.003 46 F CB 1.487 40.444 39.000 -0.073 0.000 1.151 46 F HN 0.186 nan 8.300 nan 0.000 0.474 47 V N 3.118 122.996 119.914 -0.059 0.000 2.417 47 V HA 0.235 4.356 4.120 0.001 0.000 0.291 47 V C -0.143 175.852 176.094 -0.165 0.000 1.024 47 V CA -0.837 61.413 62.300 -0.083 0.000 0.861 47 V CB 1.123 32.953 31.823 0.011 0.000 0.985 47 V HN 0.670 nan 8.190 nan 0.000 0.436 48 H N 4.078 123.198 119.070 0.083 0.000 2.498 48 H HA 0.468 5.024 4.556 0.001 0.000 0.239 48 H C -0.300 175.053 175.328 0.041 0.000 1.586 48 H CA -0.181 55.899 56.048 0.054 0.000 1.164 48 H CB 0.395 30.160 29.762 0.006 0.000 1.597 48 H HN 0.631 nan 8.280 nan 0.000 0.516 49 E N 0.763 121.034 120.200 0.118 0.000 2.416 49 E HA 0.197 4.548 4.350 0.001 0.000 0.273 49 E C -0.080 176.567 176.600 0.079 0.000 0.935 49 E CA -0.778 55.676 56.400 0.089 0.000 0.784 49 E CB 1.976 31.721 29.700 0.074 0.000 1.301 49 E HN 0.338 nan 8.360 nan 0.000 0.454 50 S N 0.198 115.937 115.700 0.065 0.000 2.579 50 S HA 0.037 4.508 4.470 0.001 0.000 0.275 50 S C 1.165 175.805 174.600 0.065 0.000 1.345 50 S CA -0.509 57.726 58.200 0.059 0.000 1.031 50 S CB 0.633 63.860 63.200 0.045 0.000 0.892 50 S HN 0.535 nan 8.310 nan 0.000 0.529 51 L N 2.689 123.953 121.223 0.067 0.000 2.046 51 L HA 0.039 4.380 4.340 0.001 0.000 0.208 51 L C 2.605 179.506 176.870 0.051 0.000 1.077 51 L CA 2.365 57.251 54.840 0.078 0.000 0.747 51 L CB -1.581 40.525 42.059 0.077 0.000 0.896 51 L HN 0.963 nan 8.230 nan 0.000 0.432 52 A N -0.705 122.136 122.820 0.035 0.000 1.883 52 A HA -0.266 4.055 4.320 0.001 0.000 0.217 52 A C 2.023 179.615 177.584 0.015 0.000 1.186 52 A CA 2.068 54.116 52.037 0.018 0.000 0.624 52 A CB -0.951 18.059 19.000 0.017 0.000 0.822 52 A HN 0.533 nan 8.150 nan 0.000 0.444 53 D N -0.492 119.924 120.400 0.027 0.000 2.149 53 D HA -0.098 4.542 4.640 0.001 0.000 0.198 53 D C 2.019 178.332 176.300 0.022 0.000 0.990 53 D CA 1.466 55.483 54.000 0.027 0.000 0.839 53 D CB -0.303 40.520 40.800 0.038 0.000 0.948 53 D HN 0.252 nan 8.370 nan 0.000 0.460 54 V N 0.550 120.487 119.914 0.037 0.000 2.488 54 V HA -0.184 3.937 4.120 0.001 0.000 0.246 54 V C 2.366 178.443 176.094 -0.029 0.000 1.046 54 V CA 1.272 63.595 62.300 0.039 0.000 1.053 54 V CB -0.475 31.423 31.823 0.126 0.000 0.679 54 V HN 0.160 nan 8.190 nan 0.000 0.458 55 Q N 0.330 120.110 119.800 -0.034 0.000 2.124 55 Q HA -0.146 4.194 4.340 0.001 0.000 0.202 55 Q C 2.341 178.278 176.000 -0.104 0.000 0.977 55 Q CA 1.684 57.434 55.803 -0.089 0.000 0.850 55 Q CB -0.437 28.263 28.738 -0.062 0.000 0.901 55 Q HN 0.657 nan 8.270 nan 0.000 0.429 56 A N 0.400 123.180 122.820 -0.067 0.000 2.125 56 A HA -0.105 4.215 4.320 0.001 0.000 0.219 56 A C 2.209 179.724 177.584 -0.115 0.000 1.156 56 A CA 0.884 52.876 52.037 -0.074 0.000 0.671 56 A CB -0.451 18.532 19.000 -0.027 0.000 0.794 56 A HN 0.215 nan 8.150 nan 0.000 0.459 57 V N -0.896 118.949 119.914 -0.115 0.000 2.568 57 V HA -0.318 3.802 4.120 0.001 0.000 0.253 57 V C 2.347 178.302 176.094 -0.231 0.000 1.072 57 V CA 1.841 64.060 62.300 -0.135 0.000 1.084 57 V CB -1.234 30.546 31.823 -0.073 0.000 0.676 57 V HN 0.719 nan 8.190 nan 0.000 0.469 58 c N 0.841 119.250 118.600 -0.318 0.000 2.430 58 c HA -0.047 4.524 4.570 0.001 0.000 0.288 58 c C 2.469 176.095 174.090 -0.774 0.000 1.448 58 c CA 1.159 57.117 56.329 -0.618 0.000 1.784 58 c CB -1.587 40.650 42.510 -0.456 0.000 1.776 58 c HN 0.743 nan 8.230 nan 0.000 0.547 59 S N -1.632 113.817 115.700 -0.418 0.000 2.663 59 S HA 0.220 4.690 4.470 0.001 0.000 0.243 59 S C 0.365 174.874 174.600 -0.150 0.000 1.009 59 S CA -0.399 57.644 58.200 -0.262 0.000 0.988 59 S CB 0.024 63.138 63.200 -0.144 0.000 0.896 59 S HN 0.697 nan 8.310 nan 0.000 0.502 60 Q N 1.451 121.119 119.800 -0.221 0.000 3.028 60 Q HA 0.387 4.728 4.340 0.001 0.000 0.204 60 Q C -0.349 175.505 176.000 -0.244 0.000 1.155 60 Q CA -0.716 54.813 55.803 -0.457 0.000 0.447 60 Q CB 0.229 28.476 28.738 -0.820 0.000 5.412 60 Q HN 0.241 nan 8.270 nan 0.000 0.322 61 K N 2.370 122.525 120.400 -0.407 0.000 2.338 61 K HA 0.038 4.358 4.320 0.001 0.000 0.290 61 K C -0.557 176.034 176.600 -0.015 0.000 1.069 61 K CA 0.057 56.300 56.287 -0.074 0.000 0.941 61 K CB 0.039 32.511 32.500 -0.046 0.000 1.023 61 K HN 0.352 nan 8.250 nan 0.000 0.477 62 N N 3.672 122.353 118.700 -0.032 0.000 2.475 62 N HA 0.123 4.864 4.740 0.001 0.000 0.267 62 N C -0.774 174.576 175.510 -0.267 0.000 1.169 62 N CA -0.367 52.460 53.050 -0.372 0.000 0.947 62 N CB 0.735 39.058 38.487 -0.274 0.000 1.061 62 N HN 0.335 nan 8.380 nan 0.000 0.466 63 V N 0.264 119.973 119.914 -0.342 0.000 3.206 63 V HA 0.804 4.925 4.120 0.001 0.000 0.305 63 V C -0.537 175.436 176.094 -0.202 0.000 1.257 63 V CA -1.136 61.043 62.300 -0.201 0.000 1.057 63 V CB 0.989 32.731 31.823 -0.135 0.000 1.075 63 V HN 0.692 nan 8.190 nan 0.000 0.443 64 A N 0.797 123.540 122.820 -0.128 0.000 2.388 64 A HA 0.644 4.964 4.320 0.001 0.000 0.257 64 A C 0.406 177.938 177.584 -0.086 0.000 1.095 64 A CA -0.100 51.876 52.037 -0.101 0.000 0.791 64 A CB -0.013 18.946 19.000 -0.069 0.000 1.029 64 A HN 1.262 nan 8.150 nan 0.000 0.489 65 c N 2.190 120.745 118.600 -0.075 0.000 2.580 65 c HA 0.245 4.815 4.570 0.001 0.000 0.371 65 c C 2.371 176.439 174.090 -0.036 0.000 1.308 65 c CA -0.420 55.878 56.329 -0.052 0.000 2.428 65 c CB 0.753 43.239 42.510 -0.041 0.000 2.529 65 c HN 1.055 nan 8.230 nan 0.000 0.657 66 K N 2.231 122.616 120.400 -0.025 0.000 2.152 66 K HA -0.197 4.124 4.320 0.001 0.000 0.206 66 K C 1.148 177.739 176.600 -0.015 0.000 1.048 66 K CA 2.492 58.769 56.287 -0.017 0.000 0.933 66 K CB -0.473 32.021 32.500 -0.010 0.000 0.721 66 K HN 0.849 nan 8.250 nan 0.000 0.447 67 N N -0.134 118.557 118.700 -0.014 0.000 2.383 67 N HA 0.015 4.755 4.740 0.001 0.000 0.192 67 N C 1.068 176.568 175.510 -0.016 0.000 1.141 67 N CA 1.026 54.069 53.050 -0.012 0.000 0.851 67 N CB 0.202 38.685 38.487 -0.007 0.000 0.976 67 N HN 0.448 nan 8.380 nan 0.000 0.465 68 G N -0.435 108.351 108.800 -0.024 0.000 2.213 68 G HA2 -0.288 3.672 3.960 0.001 0.000 0.236 68 G HA3 -0.288 3.672 3.960 0.001 0.000 0.236 68 G C -0.224 174.656 174.900 -0.033 0.000 0.991 68 G CA 0.089 45.172 45.100 -0.027 0.000 0.629 68 G HN 0.510 nan 8.290 nan 0.000 0.517 69 Q N 0.040 119.821 119.800 -0.033 0.000 2.421 69 Q HA 0.478 4.819 4.340 0.001 0.000 0.255 69 Q C 0.873 176.837 176.000 -0.060 0.000 1.013 69 Q CA 0.845 56.626 55.803 -0.036 0.000 0.895 69 Q CB 0.738 29.459 28.738 -0.027 0.000 1.271 69 Q HN 0.130 nan 8.270 nan 0.000 0.460 70 T N 0.877 115.392 114.554 -0.065 0.000 3.145 70 T HA 0.016 4.366 4.350 0.001 0.000 0.255 70 T C 0.424 175.039 174.700 -0.141 0.000 1.039 70 T CA -0.088 61.951 62.100 -0.100 0.000 0.928 70 T CB -0.060 68.769 68.868 -0.065 0.000 1.029 70 T HN 0.565 nan 8.240 nan 0.000 0.554 71 N N 0.244 118.880 118.700 -0.107 0.000 2.321 71 N HA 0.112 4.852 4.740 0.001 0.000 0.242 71 N C -0.244 175.203 175.510 -0.105 0.000 1.141 71 N CA -0.335 52.677 53.050 -0.064 0.000 0.864 71 N CB -0.754 37.759 38.487 0.044 0.000 1.100 71 N HN 0.165 nan 8.380 nan 0.000 0.510 72 c N 0.606 119.032 118.600 -0.290 0.000 2.364 72 c HA 0.577 5.147 4.570 0.001 0.000 0.356 72 c C -0.647 173.075 174.090 -0.614 0.000 1.201 72 c CA -0.230 55.960 56.329 -0.231 0.000 2.227 72 c CB -0.372 42.053 42.510 -0.141 0.000 2.387 72 c HN 0.430 nan 8.230 nan 0.000 0.546 73 Y N 0.602 120.854 120.300 -0.080 0.000 2.470 73 Y HA 0.446 4.997 4.550 0.001 0.000 0.341 73 Y C -0.109 175.729 175.900 -0.103 0.000 1.021 73 Y CA -0.481 57.556 58.100 -0.105 0.000 1.025 73 Y CB 1.167 39.550 38.460 -0.127 0.000 1.266 73 Y HN 0.595 nan 8.280 nan 0.000 0.448 74 Q N 2.256 122.056 119.800 -0.000 0.000 2.293 74 Q HA 0.511 4.852 4.340 0.001 0.000 0.261 74 Q C -0.590 175.372 176.000 -0.064 0.000 0.960 74 Q CA -0.841 54.949 55.803 -0.021 0.000 0.882 74 Q CB 1.362 30.076 28.738 -0.041 0.000 1.275 74 Q HN 0.822 nan 8.270 nan 0.000 0.445 75 S N 3.018 118.730 115.700 0.020 0.000 2.572 75 S HA 0.045 4.516 4.470 0.001 0.000 0.279 75 S C 0.399 175.094 174.600 0.158 0.000 1.341 75 S CA -0.319 57.899 58.200 0.030 0.000 1.043 75 S CB 0.375 63.628 63.200 0.089 0.000 0.887 75 S HN 0.661 nan 8.310 nan 0.000 0.516 76 Y N 1.657 122.045 120.300 0.147 0.000 2.314 76 Y HA 0.175 4.726 4.550 0.001 0.000 0.293 76 Y C 1.901 177.934 175.900 0.222 0.000 1.129 76 Y CA 0.616 58.800 58.100 0.140 0.000 1.201 76 Y CB -0.521 37.988 38.460 0.080 0.000 0.999 76 Y HN 0.740 nan 8.280 nan 0.000 0.541 77 S N -0.557 115.328 115.700 0.309 0.000 2.638 77 S HA 0.448 4.918 4.470 0.001 0.000 0.298 77 S C 0.017 174.560 174.600 -0.095 0.000 1.111 77 S CA -0.574 57.703 58.200 0.129 0.000 1.027 77 S CB 0.684 63.940 63.200 0.093 0.000 1.064 77 S HN 0.285 nan 8.310 nan 0.000 0.525 78 T N 1.552 115.936 114.554 -0.285 0.000 2.913 78 T HA 0.639 4.989 4.350 0.001 0.000 0.287 78 T C -0.115 174.505 174.700 -0.135 0.000 1.008 78 T CA -0.627 61.236 62.100 -0.396 0.000 1.067 78 T CB 0.456 69.095 68.868 -0.381 0.000 0.996 78 T HN 0.592 nan 8.240 nan 0.000 0.513 79 M N 1.609 121.154 119.600 -0.091 0.000 2.644 79 M HA 0.396 4.877 4.480 0.001 0.000 0.304 79 M C 0.056 176.364 176.300 0.013 0.000 1.215 79 M CA -0.947 54.344 55.300 -0.014 0.000 0.871 79 M CB 2.623 35.231 32.600 0.012 0.000 1.740 79 M HN 0.755 nan 8.290 nan 0.000 0.464 80 S N 3.052 118.782 115.700 0.051 0.000 2.455 80 S HA 0.590 5.060 4.470 0.001 0.000 0.278 80 S C -0.687 174.021 174.600 0.180 0.000 1.216 80 S CA -0.613 57.640 58.200 0.087 0.000 1.055 80 S CB -0.379 62.868 63.200 0.078 0.000 0.939 80 S HN 0.541 nan 8.310 nan 0.000 0.494 81 I N 1.837 122.504 120.570 0.162 0.000 2.969 81 I HA 0.707 4.877 4.170 0.001 0.000 0.307 81 I C -0.877 175.351 176.117 0.185 0.000 1.149 81 I CA -0.750 60.649 61.300 0.165 0.000 1.008 81 I CB 2.488 40.532 38.000 0.074 0.000 1.232 81 I HN 0.325 nan 8.210 nan 0.000 0.435 82 T N 2.157 116.833 114.554 0.203 0.000 2.809 82 T HA 0.365 4.715 4.350 0.001 0.000 0.284 82 T C -1.141 173.682 174.700 0.205 0.000 0.992 82 T CA -0.189 62.039 62.100 0.212 0.000 0.957 82 T CB 1.179 70.201 68.868 0.257 0.000 0.942 82 T HN 0.605 nan 8.240 nan 0.000 0.439 83 D N 1.455 121.946 120.400 0.152 0.000 2.198 83 D HA 0.489 5.129 4.640 0.001 0.000 0.245 83 D C -0.718 175.680 176.300 0.164 0.000 1.079 83 D CA -0.099 53.977 54.000 0.127 0.000 0.854 83 D CB 0.659 41.513 40.800 0.089 0.000 1.148 83 D HN 0.503 nan 8.370 nan 0.000 0.456 84 c N 3.587 122.278 118.600 0.151 0.000 2.319 84 c HA 0.664 5.234 4.570 0.001 0.000 0.323 84 c C -0.045 174.171 174.090 0.210 0.000 1.277 84 c CA -0.811 55.619 56.329 0.168 0.000 1.517 84 c CB 0.105 42.650 42.510 0.058 0.000 2.206 84 c HN 0.579 nan 8.230 nan 0.000 0.486 85 R N 2.129 122.815 120.500 0.311 0.000 2.621 85 R HA 0.347 4.688 4.340 0.001 0.000 0.284 85 R C -0.540 175.930 176.300 0.285 0.000 0.998 85 R CA -0.365 55.901 56.100 0.277 0.000 0.895 85 R CB 1.170 31.560 30.300 0.151 0.000 1.195 85 R HN 0.845 nan 8.270 nan 0.000 0.450 86 E N 1.479 121.780 120.200 0.169 0.000 2.452 86 E HA -0.023 4.328 4.350 0.001 0.000 0.261 86 E C -0.673 175.877 176.600 -0.082 0.000 0.987 86 E CA 0.618 56.930 56.400 -0.146 0.000 0.926 86 E CB 1.034 30.660 29.700 -0.122 0.000 0.934 86 E HN 0.419 nan 8.360 nan 0.000 0.452 87 T N 1.687 116.155 114.554 -0.142 0.000 2.918 87 T HA 0.266 4.616 4.350 0.001 0.000 0.283 87 T C 1.232 175.892 174.700 -0.065 0.000 1.001 87 T CA 0.061 62.118 62.100 -0.072 0.000 1.041 87 T CB 1.148 69.975 68.868 -0.069 0.000 1.028 87 T HN 0.621 nan 8.240 nan 0.000 0.511 88 G N 0.963 109.742 108.800 -0.035 0.000 2.470 88 G HA2 -0.106 3.854 3.960 0.001 0.000 0.220 88 G HA3 -0.106 3.854 3.960 0.001 0.000 0.220 88 G C 1.434 176.314 174.900 -0.033 0.000 1.121 88 G CA 0.511 45.595 45.100 -0.027 0.000 0.766 88 G HN 0.637 nan 8.290 nan 0.000 0.553 89 S N -0.347 115.328 115.700 -0.041 0.000 2.575 89 S HA 0.230 4.701 4.470 0.001 0.000 0.215 89 S C 1.169 175.734 174.600 -0.057 0.000 0.966 89 S CA -0.263 57.913 58.200 -0.040 0.000 0.911 89 S CB 0.157 63.337 63.200 -0.033 0.000 0.780 89 S HN 0.298 nan 8.310 nan 0.000 0.514 90 S N 2.244 117.892 115.700 -0.087 0.000 2.531 90 S HA 0.380 4.850 4.470 0.001 0.000 0.279 90 S C -0.364 174.203 174.600 -0.056 0.000 1.305 90 S CA -0.164 57.966 58.200 -0.117 0.000 1.058 90 S CB 0.356 63.431 63.200 -0.208 0.000 0.899 90 S HN 0.298 nan 8.310 nan 0.000 0.493 91 K N 4.301 124.679 120.400 -0.036 0.000 2.651 91 K HA 0.204 4.525 4.320 0.001 0.000 0.259 91 K C -1.553 175.065 176.600 0.031 0.000 1.017 91 K CA -0.554 55.741 56.287 0.014 0.000 0.897 91 K CB 0.251 32.753 32.500 0.004 0.000 1.262 91 K HN 0.614 nan 8.250 nan 0.000 0.460 92 Y N 5.869 126.154 120.300 -0.024 0.000 2.895 92 Y HA 0.035 4.584 4.550 -0.001 0.000 0.334 92 Y C -1.381 174.515 175.900 -0.006 0.000 1.261 92 Y CA -0.322 57.773 58.100 -0.009 0.000 1.560 92 Y CB 0.826 39.285 38.460 -0.002 0.000 1.253 92 Y HN 0.601 nan 8.280 nan 0.000 0.582 93 P HA 0.042 nan 4.420 nan 0.000 0.257 93 P C -0.809 176.251 177.300 -0.401 0.000 1.281 93 P CA 0.457 62.934 63.100 -1.037 0.000 0.826 93 P CB 0.315 31.402 31.700 -1.021 0.000 1.237 94 N N 0.621 119.191 118.700 -0.216 0.000 3.229 94 N HA 0.091 4.832 4.740 0.001 0.000 0.275 94 N C -0.335 175.126 175.510 -0.082 0.000 1.225 94 N CA -0.150 52.831 53.050 -0.114 0.000 1.119 94 N CB -0.180 38.256 38.487 -0.085 0.000 1.392 94 N HN 0.098 nan 8.380 nan 0.000 0.520 95 c N 1.279 119.843 118.600 -0.060 0.000 2.653 95 c HA 0.504 5.075 4.570 0.001 0.000 0.421 95 c C 1.097 175.095 174.090 -0.153 0.000 1.334 95 c CA -0.592 55.689 56.329 -0.079 0.000 1.885 95 c CB -0.826 41.740 42.510 0.092 0.000 2.645 95 c HN 0.581 nan 8.230 nan 0.000 0.601 96 A N 3.380 125.978 122.820 -0.371 0.000 2.371 96 A HA 0.843 5.164 4.320 0.001 0.000 0.311 96 A C -1.399 175.830 177.584 -0.592 0.000 1.068 96 A CA -0.370 51.500 52.037 -0.279 0.000 0.744 96 A CB 0.756 19.673 19.000 -0.138 0.000 1.239 96 A HN 0.795 nan 8.150 nan 0.000 0.435 97 Y N 0.378 120.702 120.300 0.040 0.000 2.545 97 Y HA 0.624 5.174 4.550 -0.000 0.000 0.348 97 Y C 0.144 176.079 175.900 0.060 0.000 1.002 97 Y CA -0.857 57.277 58.100 0.056 0.000 1.039 97 Y CB 2.184 40.691 38.460 0.078 0.000 1.271 97 Y HN 0.677 nan 8.280 nan 0.000 0.467 98 K N 0.642 121.178 120.400 0.226 0.000 2.185 98 K HA 0.507 4.828 4.320 0.001 0.000 0.269 98 K C -1.089 175.622 176.600 0.186 0.000 0.987 98 K CA -0.227 56.153 56.287 0.154 0.000 0.865 98 K CB 1.079 33.642 32.500 0.105 0.000 1.090 98 K HN 0.622 nan 8.250 nan 0.000 0.450 99 T N 3.688 118.338 114.554 0.159 0.000 2.767 99 T HA 0.358 4.709 4.350 0.001 0.000 0.288 99 T C -0.817 173.948 174.700 0.108 0.000 0.963 99 T CA -0.452 61.746 62.100 0.162 0.000 1.019 99 T CB 1.007 69.977 68.868 0.170 0.000 0.923 99 T HN 0.610 nan 8.240 nan 0.000 0.468 100 T N 3.747 118.364 114.554 0.103 0.000 2.840 100 T HA 0.391 4.741 4.350 0.001 0.000 0.287 100 T C -0.408 174.324 174.700 0.053 0.000 0.991 100 T CA -0.722 61.418 62.100 0.068 0.000 0.964 100 T CB 1.734 70.643 68.868 0.068 0.000 0.954 100 T HN 0.425 nan 8.240 nan 0.000 0.438 101 Q N 2.130 121.941 119.800 0.019 0.000 2.230 101 Q HA 0.778 5.119 4.340 0.001 0.000 0.248 101 Q C -0.841 175.166 176.000 0.012 0.000 0.915 101 Q CA -0.296 55.506 55.803 -0.002 0.000 0.900 101 Q CB 1.094 29.800 28.738 -0.053 0.000 1.229 101 Q HN 0.919 nan 8.270 nan 0.000 0.439 102 A N 3.285 126.117 122.820 0.021 0.000 2.581 102 A HA 0.749 5.070 4.320 0.001 0.000 0.290 102 A C -1.668 175.925 177.584 0.016 0.000 1.119 102 A CA -0.946 51.102 52.037 0.019 0.000 0.670 102 A CB 1.364 20.382 19.000 0.031 0.000 1.280 102 A HN 0.795 nan 8.150 nan 0.000 0.425 103 N N 0.586 119.288 118.700 0.004 0.000 2.549 103 N HA 0.542 5.283 4.740 0.001 0.000 0.281 103 N C -1.143 174.347 175.510 -0.034 0.000 1.084 103 N CA -0.618 52.423 53.050 -0.016 0.000 0.862 103 N CB 1.751 40.223 38.487 -0.025 0.000 1.333 103 N HN 0.558 nan 8.380 nan 0.000 0.523 104 K N 0.264 120.635 120.400 -0.048 0.000 2.466 104 K HA 0.431 4.752 4.320 0.001 0.000 0.277 104 K C -0.918 175.606 176.600 -0.126 0.000 1.039 104 K CA -0.816 55.438 56.287 -0.055 0.000 0.904 104 K CB 1.440 33.958 32.500 0.030 0.000 1.506 104 K HN 0.418 nan 8.250 nan 0.000 0.441 105 H N 1.060 120.149 119.070 0.031 0.000 2.562 105 H HA 0.314 4.870 4.556 0.001 0.000 0.352 105 H C 0.151 175.491 175.328 0.020 0.000 1.125 105 H CA -0.179 55.888 56.048 0.030 0.000 1.379 105 H CB 1.108 30.889 29.762 0.031 0.000 1.464 105 H HN 0.488 nan 8.280 nan 0.000 0.563 106 I N 0.057 120.701 120.570 0.123 0.000 2.648 106 I HA 0.528 4.699 4.170 0.001 0.000 0.304 106 I C -0.671 175.482 176.117 0.060 0.000 1.009 106 I CA -0.956 60.386 61.300 0.070 0.000 1.114 106 I CB 1.750 39.779 38.000 0.048 0.000 1.293 106 I HN 0.337 nan 8.210 nan 0.000 0.449 107 I N 6.155 126.746 120.570 0.034 0.000 2.439 107 I HA 0.462 4.632 4.170 0.001 0.000 0.285 107 I C -0.349 175.776 176.117 0.014 0.000 1.021 107 I CA -0.885 60.426 61.300 0.018 0.000 1.091 107 I CB 1.820 39.821 38.000 0.000 0.000 1.242 107 I HN 0.574 nan 8.210 nan 0.000 0.439 108 V N 2.676 122.603 119.914 0.021 0.000 2.960 108 V HA 0.958 5.078 4.120 0.001 0.000 0.315 108 V C -0.088 176.019 176.094 0.023 0.000 1.087 108 V CA -0.673 61.631 62.300 0.007 0.000 0.982 108 V CB 1.832 33.620 31.823 -0.059 0.000 1.039 108 V HN 0.731 nan 8.190 nan 0.000 0.437 109 A N 1.580 124.401 122.820 0.002 0.000 2.305 109 A HA 0.785 5.105 4.320 0.001 0.000 0.322 109 A C -0.191 177.388 177.584 -0.008 0.000 1.187 109 A CA -0.368 51.682 52.037 0.023 0.000 0.825 109 A CB 0.561 19.569 19.000 0.014 0.000 1.164 109 A HN 1.169 nan 8.150 nan 0.000 0.498 110 c N 1.344 119.979 118.600 0.059 0.000 2.493 110 c HA 0.808 5.378 4.570 0.001 0.000 0.326 110 c C 0.166 174.256 174.090 -0.000 0.000 1.200 110 c CA -0.485 55.831 56.329 -0.021 0.000 1.739 110 c CB 0.987 43.448 42.510 -0.081 0.000 2.300 110 c HN 0.967 nan 8.230 nan 0.000 0.500 111 E N -0.160 120.014 120.200 -0.043 0.000 2.367 111 E HA 0.735 5.086 4.350 0.001 0.000 0.273 111 E C -0.261 176.315 176.600 -0.039 0.000 0.903 111 E CA -0.345 56.041 56.400 -0.024 0.000 0.764 111 E CB 2.632 32.324 29.700 -0.014 0.000 1.252 111 E HN 1.016 nan 8.360 nan 0.000 0.446 112 G N 0.000 108.785 108.800 -0.025 0.000 5.446 112 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 112 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 112 G CA 0.000 45.083 45.100 -0.028 0.000 0.502 112 G HN 0.000 nan 8.290 nan 0.000 0.925