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 1s5d_1_G DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLCA EYHNTQIHTL NDKIFSYTES LAGKREMAII TFKNGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRIAYLTEA KVEKLCVWNN KTPHAIAAIS DATA SEQUENCE MAN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.702 174.700 0.003 0.000 1.109 1 T CA 0.000 62.102 62.100 0.003 0.000 1.349 1 T CB 0.000 68.872 68.868 0.006 0.000 0.612 2 P HA 0.331 nan 4.420 nan 0.000 0.271 2 P C -0.094 177.209 177.300 0.005 0.000 1.218 2 P CA -0.254 62.849 63.100 0.006 0.000 0.780 2 P CB 1.001 32.711 31.700 0.017 0.000 0.901 3 Q N 0.655 120.456 119.800 0.001 0.000 2.247 3 Q HA 0.103 4.464 4.340 0.035 0.000 0.211 3 Q C -0.134 175.864 176.000 -0.003 0.000 0.861 3 Q CA -0.007 55.796 55.803 -0.000 0.000 0.949 3 Q CB 0.261 28.998 28.738 -0.002 0.000 1.115 3 Q HN 0.673 nan 8.270 nan 0.000 0.507 4 N N -1.867 116.831 118.700 -0.004 0.000 2.927 4 N HA 0.140 4.901 4.740 0.035 0.000 0.248 4 N C -0.152 175.351 175.510 -0.012 0.000 1.443 4 N CA -0.672 52.372 53.050 -0.009 0.000 0.870 4 N CB 0.266 38.746 38.487 -0.011 0.000 1.444 4 N HN -0.086 nan 8.380 nan 0.000 0.519 5 I N -0.382 120.176 120.570 -0.021 0.000 2.394 5 I HA -0.185 4.005 4.170 0.035 0.000 0.251 5 I C 1.028 177.125 176.117 -0.034 0.000 1.136 5 I CA 1.458 62.739 61.300 -0.033 0.000 1.425 5 I CB -0.064 37.908 38.000 -0.046 0.000 1.079 5 I HN 0.736 nan 8.210 nan 0.000 0.425 6 T N 0.507 115.043 114.554 -0.029 0.000 2.777 6 T HA -0.153 4.218 4.350 0.035 0.000 0.266 6 T C 1.428 176.118 174.700 -0.017 0.000 1.040 6 T CA 1.621 63.704 62.100 -0.029 0.000 1.141 6 T CB -0.271 68.581 68.868 -0.026 0.000 0.868 6 T HN 0.381 nan 8.240 nan 0.000 0.444 7 D N 0.920 121.314 120.400 -0.011 0.000 2.178 7 D HA 0.012 4.673 4.640 0.035 0.000 0.202 7 D C 2.038 178.343 176.300 0.008 0.000 0.974 7 D CA 0.398 54.395 54.000 -0.006 0.000 0.841 7 D CB -0.412 40.384 40.800 -0.007 0.000 0.953 7 D HN 0.256 nan 8.370 nan 0.000 0.478 8 L N 0.162 121.396 121.223 0.019 0.000 2.046 8 L HA -0.173 4.187 4.340 0.035 0.000 0.208 8 L C 2.482 179.424 176.870 0.122 0.000 1.077 8 L CA 1.294 56.175 54.840 0.067 0.000 0.747 8 L CB -0.202 41.884 42.059 0.045 0.000 0.896 8 L HN 0.106 nan 8.230 nan 0.000 0.432 9 C N -0.088 119.234 119.300 0.037 0.000 2.429 9 C HA -0.100 4.381 4.460 0.035 0.000 0.277 9 C C 3.004 178.034 174.990 0.067 0.000 1.262 9 C CA 0.808 59.834 59.018 0.013 0.000 1.733 9 C CB -1.090 26.610 27.740 -0.066 0.000 2.010 9 C HN 0.674 nan 8.230 nan 0.000 0.483 10 A N -0.202 122.635 122.820 0.027 0.000 2.125 10 A HA -0.129 4.211 4.320 0.035 0.000 0.219 10 A C 1.899 179.464 177.584 -0.030 0.000 1.156 10 A CA 1.443 53.484 52.037 0.006 0.000 0.671 10 A CB -0.592 18.403 19.000 -0.008 0.000 0.794 10 A HN 0.822 nan 8.150 nan 0.000 0.459 11 E N -1.775 118.389 120.200 -0.059 0.000 2.511 11 E HA 0.012 4.383 4.350 0.035 0.000 0.196 11 E C -0.825 175.438 176.600 -0.562 0.000 1.066 11 E CA 0.144 56.368 56.400 -0.293 0.000 0.871 11 E CB 0.021 29.488 29.700 -0.387 0.000 0.863 11 E HN 0.771 nan 8.360 nan 0.000 0.520 12 Y N -0.443 119.797 120.300 -0.099 0.000 2.485 12 Y HA 0.291 4.847 4.550 0.009 0.000 0.345 12 Y C 0.141 176.018 175.900 -0.038 0.000 0.998 12 Y CA -0.988 57.067 58.100 -0.075 0.000 1.059 12 Y CB 1.077 39.558 38.460 0.035 0.000 1.234 12 Y HN -0.085 nan 8.280 nan 0.000 0.461 13 H N 0.784 120.001 119.070 0.244 0.000 2.615 13 H HA 0.197 4.773 4.556 0.033 0.000 0.363 13 H C -0.190 175.286 175.328 0.247 0.000 1.148 13 H CA -0.128 56.028 56.048 0.179 0.000 1.401 13 H CB 0.340 30.179 29.762 0.130 0.000 1.461 13 H HN 0.729 nan 8.280 nan 0.000 0.588 14 N N -0.493 118.389 118.700 0.302 0.000 2.776 14 N HA -0.188 4.573 4.740 0.035 0.000 0.249 14 N C -0.956 174.681 175.510 0.211 0.000 1.111 14 N CA 0.756 53.949 53.050 0.238 0.000 0.711 14 N CB -0.935 37.714 38.487 0.270 0.000 1.065 14 N HN 0.708 nan 8.380 nan 0.000 0.556 15 T N -2.402 112.211 114.554 0.099 0.000 2.930 15 T HA 0.685 5.056 4.350 0.035 0.000 0.290 15 T C -0.570 174.097 174.700 -0.056 0.000 1.052 15 T CA -0.825 61.238 62.100 -0.062 0.000 1.017 15 T CB 2.857 71.615 68.868 -0.183 0.000 1.137 15 T HN 0.302 nan 8.240 nan 0.000 0.511 16 Q N 0.668 120.408 119.800 -0.101 0.000 2.522 16 Q HA 0.533 4.893 4.340 0.035 0.000 0.285 16 Q C -1.745 174.173 176.000 -0.138 0.000 0.982 16 Q CA -1.205 54.533 55.803 -0.108 0.000 0.805 16 Q CB 1.544 30.210 28.738 -0.120 0.000 1.457 16 Q HN 0.575 nan 8.270 nan 0.000 0.394 17 I N 2.432 122.916 120.570 -0.143 0.000 2.365 17 I HA 0.304 4.495 4.170 0.035 0.000 0.291 17 I C -0.170 175.838 176.117 -0.183 0.000 1.004 17 I CA -0.325 60.901 61.300 -0.123 0.000 1.311 17 I CB 0.848 38.797 38.000 -0.085 0.000 1.401 17 I HN 0.627 nan 8.210 nan 0.000 0.491 18 H N 4.538 123.581 119.070 -0.045 0.000 2.476 18 H HA 0.292 4.868 4.556 0.033 0.000 0.328 18 H C -0.359 174.902 175.328 -0.111 0.000 1.073 18 H CA -0.320 55.704 56.048 -0.040 0.000 1.229 18 H CB 1.550 31.306 29.762 -0.010 0.000 1.432 18 H HN 0.399 nan 8.280 nan 0.000 0.477 19 T N 5.682 120.246 114.554 0.016 0.000 2.738 19 T HA 0.113 4.484 4.350 0.035 0.000 0.298 19 T C 1.236 175.891 174.700 -0.076 0.000 0.962 19 T CA -0.544 61.532 62.100 -0.040 0.000 0.972 19 T CB 0.689 69.539 68.868 -0.029 0.000 0.928 19 T HN 0.273 nan 8.240 nan 0.000 0.474 20 L N 2.285 123.413 121.223 -0.158 0.000 2.349 20 L HA 0.286 4.647 4.340 0.035 0.000 0.200 20 L C 1.110 177.906 176.870 -0.123 0.000 1.064 20 L CA 0.671 55.361 54.840 -0.249 0.000 0.821 20 L CB -1.034 40.656 42.059 -0.616 0.000 1.027 20 L HN 0.643 nan 8.230 nan 0.000 0.476 21 N N 2.143 120.798 118.700 -0.076 0.000 2.699 21 N HA -0.220 4.541 4.740 0.035 0.000 0.256 21 N C -0.370 175.156 175.510 0.027 0.000 0.993 21 N CA 1.040 54.081 53.050 -0.014 0.000 0.759 21 N CB -0.840 37.641 38.487 -0.010 0.000 0.906 21 N HN 0.461 nan 8.380 nan 0.000 0.541 22 D N -0.526 119.918 120.400 0.073 0.000 2.623 22 D HA 0.249 4.909 4.640 0.035 0.000 0.241 22 D C -0.704 175.776 176.300 0.299 0.000 1.241 22 D CA -0.682 53.421 54.000 0.171 0.000 0.788 22 D CB 1.124 42.046 40.800 0.204 0.000 1.413 22 D HN 0.190 nan 8.370 nan 0.000 0.429 23 K N 1.158 121.713 120.400 0.258 0.000 2.138 23 K HA 0.460 4.801 4.320 0.035 0.000 0.251 23 K C 0.173 176.937 176.600 0.272 0.000 1.015 23 K CA -0.603 55.824 56.287 0.233 0.000 0.917 23 K CB 0.820 33.391 32.500 0.118 0.000 1.021 23 K HN 0.377 nan 8.250 nan 0.000 0.485 24 I N 2.053 122.693 120.570 0.116 0.000 2.588 24 I HA -0.048 4.143 4.170 0.035 0.000 0.283 24 I C 0.825 177.016 176.117 0.124 0.000 1.119 24 I CA -0.171 61.039 61.300 -0.151 0.000 1.419 24 I CB 0.294 38.274 38.000 -0.033 0.000 1.394 24 I HN 0.682 nan 8.210 nan 0.000 0.562 25 F N 5.005 124.889 119.950 -0.110 0.000 2.262 25 F HA 0.045 4.592 4.527 0.034 0.000 0.292 25 F C 1.210 177.051 175.800 0.068 0.000 1.081 25 F CA 0.427 58.455 58.000 0.047 0.000 1.355 25 F CB 0.339 39.347 39.000 0.014 0.000 1.069 25 F HN 0.511 nan 8.300 nan 0.000 0.506 26 S N -1.221 114.379 115.700 -0.167 0.000 2.546 26 S HA 0.443 4.934 4.470 0.035 0.000 0.274 26 S C -1.609 172.745 174.600 -0.410 0.000 1.121 26 S CA -0.562 57.408 58.200 -0.382 0.000 0.887 26 S CB 1.690 64.776 63.200 -0.190 0.000 1.094 26 S HN 0.234 nan 8.310 nan 0.000 0.474 27 Y N 1.183 121.057 120.300 -0.711 0.000 2.373 27 Y HA 0.648 5.218 4.550 0.034 0.000 0.336 27 Y C -1.013 174.697 175.900 -0.316 0.000 0.979 27 Y CA -0.156 57.633 58.100 -0.517 0.000 1.080 27 Y CB 2.126 40.178 38.460 -0.681 0.000 1.190 27 Y HN 0.866 nan 8.280 nan 0.000 0.446 28 T N 6.388 120.487 114.554 -0.758 0.000 2.861 28 T HA 0.353 4.723 4.350 0.035 0.000 0.287 28 T C -1.515 172.788 174.700 -0.663 0.000 1.003 28 T CA -0.779 61.012 62.100 -0.515 0.000 0.977 28 T CB 1.470 70.166 68.868 -0.286 0.000 0.996 28 T HN 0.695 nan 8.240 nan 0.000 0.448 29 E N 1.603 121.574 120.200 -0.382 0.000 2.292 29 E HA 0.574 4.945 4.350 0.035 0.000 0.272 29 E C -1.418 175.120 176.600 -0.104 0.000 0.881 29 E CA -0.606 55.648 56.400 -0.242 0.000 0.754 29 E CB 1.644 31.307 29.700 -0.061 0.000 1.201 29 E HN 0.532 nan 8.360 nan 0.000 0.425 30 S N 3.585 119.240 115.700 -0.076 0.000 2.521 30 S HA 0.366 4.857 4.470 0.035 0.000 0.295 30 S C -0.023 174.564 174.600 -0.021 0.000 1.098 30 S CA -0.725 57.449 58.200 -0.043 0.000 0.999 30 S CB 0.937 64.109 63.200 -0.046 0.000 1.034 30 S HN 0.547 nan 8.310 nan 0.000 0.483 31 L N 2.956 124.172 121.223 -0.011 0.000 2.728 31 L HA 0.713 5.073 4.340 0.035 0.000 0.238 31 L C 0.800 177.667 176.870 -0.005 0.000 1.143 31 L CA -0.231 54.607 54.840 -0.004 0.000 0.937 31 L CB -0.594 41.466 42.059 0.001 0.000 1.225 31 L HN 0.582 nan 8.230 nan 0.000 0.507 32 A N 0.986 123.801 122.820 -0.009 0.000 2.498 32 A HA 0.516 4.856 4.320 0.035 0.000 0.239 32 A C 1.025 178.605 177.584 -0.005 0.000 1.068 32 A CA 0.265 52.297 52.037 -0.007 0.000 0.766 32 A CB -0.420 18.573 19.000 -0.010 0.000 1.003 32 A HN 0.460 nan 8.150 nan 0.000 0.497 33 G N 0.504 109.303 108.800 -0.003 0.000 2.272 33 G HA2 0.403 4.384 3.960 0.035 0.000 0.247 33 G HA3 0.403 4.384 3.960 0.035 0.000 0.247 33 G C 0.761 175.660 174.900 -0.001 0.000 1.272 33 G CA 0.398 45.498 45.100 -0.001 0.000 0.921 33 G HN 1.587 nan 8.290 nan 0.000 0.495 34 K N 0.718 121.118 120.400 0.001 0.000 3.547 34 K HA -0.145 4.196 4.320 0.035 0.000 0.309 34 K C 1.111 177.712 176.600 0.002 0.000 1.324 34 K CA 1.601 57.890 56.287 0.003 0.000 0.988 34 K CB -1.362 31.139 32.500 0.001 0.000 1.261 34 K HN 0.751 nan 8.250 nan 0.000 0.444 35 R N 0.429 120.928 120.500 -0.001 0.000 2.776 35 R HA 0.189 4.549 4.340 0.035 0.000 0.391 35 R C -0.861 175.435 176.300 -0.008 0.000 1.116 35 R CA -0.253 55.844 56.100 -0.004 0.000 1.056 35 R CB 0.650 30.945 30.300 -0.010 0.000 1.369 35 R HN 0.448 nan 8.270 nan 0.000 0.590 36 E N 2.474 122.672 120.200 -0.003 0.000 1.865 36 E HA 0.177 4.548 4.350 0.035 0.000 0.269 36 E C 0.584 177.181 176.600 -0.006 0.000 1.177 36 E CA 0.183 56.580 56.400 -0.005 0.000 0.932 36 E CB 0.317 30.017 29.700 -0.000 0.000 1.066 36 E HN 0.286 nan 8.360 nan 0.000 0.405 37 M N -0.439 119.151 119.600 -0.017 0.000 2.880 37 M HA 0.844 5.345 4.480 0.035 0.000 0.269 37 M C -1.655 174.609 176.300 -0.060 0.000 1.248 37 M CA -1.226 54.062 55.300 -0.020 0.000 0.821 37 M CB 1.686 34.279 32.600 -0.010 0.000 1.650 37 M HN 0.170 nan 8.290 nan 0.000 0.479 38 A N 1.236 124.015 122.820 -0.069 0.000 2.401 38 A HA 0.937 5.278 4.320 0.035 0.000 0.310 38 A C -1.371 176.132 177.584 -0.135 0.000 1.075 38 A CA -0.791 51.141 52.037 -0.174 0.000 0.746 38 A CB 1.498 20.412 19.000 -0.143 0.000 1.277 38 A HN 0.814 nan 8.150 nan 0.000 0.425 39 I N 2.312 122.747 120.570 -0.225 0.000 2.498 39 I HA 0.497 4.688 4.170 0.035 0.000 0.290 39 I C -0.580 175.439 176.117 -0.165 0.000 1.032 39 I CA -0.572 60.652 61.300 -0.127 0.000 1.073 39 I CB 1.957 39.890 38.000 -0.112 0.000 1.251 39 I HN 0.730 nan 8.210 nan 0.000 0.426 40 I N 2.058 122.609 120.570 -0.031 0.000 2.740 40 I HA 0.833 5.023 4.170 0.035 0.000 0.303 40 I C -0.256 175.861 176.117 -0.000 0.000 1.044 40 I CA -0.402 60.869 61.300 -0.049 0.000 1.064 40 I CB 2.351 40.345 38.000 -0.010 0.000 1.249 40 I HN 0.591 nan 8.210 nan 0.000 0.433 41 T N 0.400 114.908 114.554 -0.076 0.000 2.916 41 T HA 0.701 5.072 4.350 0.035 0.000 0.292 41 T C -0.892 173.724 174.700 -0.140 0.000 1.055 41 T CA -0.520 61.583 62.100 0.005 0.000 1.009 41 T CB 1.662 70.575 68.868 0.075 0.000 1.118 41 T HN 0.454 nan 8.240 nan 0.000 0.497 42 F N 0.727 120.788 119.950 0.185 0.000 2.541 42 F HA 0.501 5.047 4.527 0.033 0.000 0.331 42 F C 1.798 177.614 175.800 0.028 0.000 1.057 42 F CA -1.314 56.793 58.000 0.177 0.000 0.975 42 F CB 2.007 41.103 39.000 0.159 0.000 1.246 42 F HN 0.806 nan 8.300 nan 0.000 0.484 43 K N -0.227 120.253 120.400 0.133 0.000 2.362 43 K HA -0.158 4.182 4.320 0.035 0.000 0.200 43 K C 0.787 177.307 176.600 -0.134 0.000 1.046 43 K CA 1.628 57.774 56.287 -0.235 0.000 0.952 43 K CB -0.443 31.952 32.500 -0.175 0.000 0.753 43 K HN 0.604 nan 8.250 nan 0.000 0.466 44 N N 0.676 119.383 118.700 0.011 0.000 2.521 44 N HA -0.002 4.759 4.740 0.035 0.000 0.188 44 N C 1.119 176.615 175.510 -0.023 0.000 1.146 44 N CA 0.918 53.965 53.050 -0.006 0.000 0.893 44 N CB 0.321 38.823 38.487 0.024 0.000 0.975 44 N HN 0.495 nan 8.380 nan 0.000 0.451 45 G N -1.210 107.572 108.800 -0.031 0.000 2.217 45 G HA2 -0.238 3.743 3.960 0.035 0.000 0.246 45 G HA3 -0.238 3.743 3.960 0.035 0.000 0.246 45 G C 0.291 175.156 174.900 -0.058 0.000 0.990 45 G CA 0.199 45.269 45.100 -0.050 0.000 0.627 45 G HN 0.847 nan 8.290 nan 0.000 0.522 46 A N 0.397 123.204 122.820 -0.021 0.000 2.546 46 A HA 0.566 4.907 4.320 0.035 0.000 0.243 46 A C 0.589 178.025 177.584 -0.247 0.000 1.063 46 A CA 1.675 53.606 52.037 -0.177 0.000 0.757 46 A CB 0.231 19.208 19.000 -0.039 0.000 0.991 46 A HN 0.875 nan 8.150 nan 0.000 0.503 47 T N 2.453 116.610 114.554 -0.661 0.000 2.861 47 T HA 0.671 5.041 4.350 0.035 0.000 0.287 47 T C -1.027 173.162 174.700 -0.852 0.000 1.003 47 T CA 0.050 61.858 62.100 -0.488 0.000 0.977 47 T CB 0.524 69.232 68.868 -0.267 0.000 0.996 47 T HN 0.399 nan 8.240 nan 0.000 0.448 48 F N 1.577 121.552 119.950 0.041 0.000 2.588 48 F HA 0.538 5.084 4.527 0.033 0.000 0.310 48 F C -0.005 175.829 175.800 0.057 0.000 1.082 48 F CA -1.145 56.898 58.000 0.072 0.000 0.929 48 F CB 2.057 41.125 39.000 0.114 0.000 1.254 48 F HN 0.472 nan 8.300 nan 0.000 0.455 49 Q N 0.401 120.362 119.800 0.268 0.000 2.348 49 Q HA 0.836 5.197 4.340 0.035 0.000 0.271 49 Q C -1.840 174.267 176.000 0.178 0.000 1.067 49 Q CA -1.146 54.754 55.803 0.162 0.000 0.839 49 Q CB 2.535 31.343 28.738 0.117 0.000 1.354 49 Q HN 0.438 nan 8.270 nan 0.000 0.447 50 V N 2.096 122.080 119.914 0.115 0.000 2.364 50 V HA 0.179 4.319 4.120 0.035 0.000 0.272 50 V C -0.010 176.139 176.094 0.090 0.000 1.036 50 V CA -0.554 61.813 62.300 0.111 0.000 0.880 50 V CB 0.883 32.750 31.823 0.074 0.000 0.991 50 V HN 0.780 nan 8.190 nan 0.000 0.460 51 E N 2.636 122.911 120.200 0.126 0.000 2.415 51 E HA 0.163 4.534 4.350 0.035 0.000 0.262 51 E C -0.358 176.289 176.600 0.078 0.000 1.038 51 E CA -0.400 56.075 56.400 0.125 0.000 0.921 51 E CB 1.109 30.937 29.700 0.213 0.000 0.950 51 E HN 0.491 nan 8.360 nan 0.000 0.438 52 V N 4.695 124.652 119.914 0.071 0.000 2.617 52 V HA -0.026 4.115 4.120 0.035 0.000 0.304 52 V C -1.988 174.166 176.094 0.099 0.000 1.040 52 V CA -0.954 61.377 62.300 0.053 0.000 1.149 52 V CB -0.113 31.735 31.823 0.042 0.000 0.914 52 V HN 0.610 nan 8.190 nan 0.000 0.487 53 P HA 0.334 nan 4.420 nan 0.000 0.264 53 P C 0.289 177.697 177.300 0.180 0.000 1.193 53 P CA 0.637 63.779 63.100 0.071 0.000 0.763 53 P CB 0.647 32.338 31.700 -0.016 0.000 0.810 54 G N 0.493 109.500 108.800 0.346 0.000 2.782 54 G HA2 0.339 4.319 3.960 0.035 0.000 0.304 54 G HA3 0.339 4.319 3.960 0.035 0.000 0.304 54 G C 0.832 175.751 174.900 0.032 0.000 1.315 54 G CA -0.022 45.144 45.100 0.110 0.000 0.791 54 G HN 0.321 nan 8.290 nan 0.000 0.519 55 S N -0.327 115.349 115.700 -0.040 0.000 2.440 55 S HA -0.215 4.275 4.470 0.035 0.000 0.238 55 S C 1.910 176.430 174.600 -0.134 0.000 1.010 55 S CA 2.109 60.272 58.200 -0.063 0.000 0.972 55 S CB -0.299 62.867 63.200 -0.058 0.000 0.774 55 S HN 0.754 nan 8.310 nan 0.000 0.501 56 Q N 1.127 120.760 119.800 -0.279 0.000 2.472 56 Q HA -0.004 4.357 4.340 0.035 0.000 0.208 56 Q C -0.419 175.287 176.000 -0.491 0.000 0.958 56 Q CA 0.750 56.296 55.803 -0.429 0.000 0.932 56 Q CB -0.603 27.784 28.738 -0.585 0.000 1.007 56 Q HN 0.802 nan 8.270 nan 0.000 0.508 57 H N 1.155 120.172 119.070 -0.089 0.000 2.457 57 H HA 0.479 5.048 4.556 0.022 0.000 0.335 57 H C 0.186 175.498 175.328 -0.026 0.000 1.115 57 H CA -0.935 55.076 56.048 -0.061 0.000 1.219 57 H CB 1.551 31.285 29.762 -0.047 0.000 1.471 57 H HN 0.226 nan 8.280 nan 0.000 0.491 58 I N -1.020 119.618 120.570 0.113 0.000 2.970 58 I HA 0.207 4.398 4.170 0.035 0.000 0.310 58 I C 0.358 176.519 176.117 0.074 0.000 1.010 58 I CA -0.667 60.678 61.300 0.075 0.000 1.228 58 I CB 1.031 39.069 38.000 0.064 0.000 1.433 58 I HN 0.473 nan 8.210 nan 0.000 0.573 59 D N 1.539 121.970 120.400 0.050 0.000 2.182 59 D HA -0.166 4.495 4.640 0.035 0.000 0.201 59 D C 2.310 178.631 176.300 0.035 0.000 0.986 59 D CA 1.986 56.009 54.000 0.038 0.000 0.847 59 D CB -0.086 40.731 40.800 0.029 0.000 0.942 59 D HN 0.784 nan 8.370 nan 0.000 0.467 60 S N -0.061 115.664 115.700 0.042 0.000 2.474 60 S HA -0.139 4.352 4.470 0.035 0.000 0.235 60 S C 1.718 176.342 174.600 0.040 0.000 0.997 60 S CA 0.655 58.879 58.200 0.040 0.000 0.949 60 S CB -0.244 62.985 63.200 0.048 0.000 0.766 60 S HN 0.312 nan 8.310 nan 0.000 0.517 61 Q N 0.585 120.414 119.800 0.047 0.000 2.398 61 Q HA 0.055 4.416 4.340 0.035 0.000 0.204 61 Q C 2.075 178.061 176.000 -0.024 0.000 0.932 61 Q CA 0.432 56.254 55.803 0.033 0.000 0.916 61 Q CB -0.052 28.729 28.738 0.071 0.000 1.024 61 Q HN 0.509 nan 8.270 nan 0.000 0.504 62 K N 1.148 121.536 120.400 -0.020 0.000 2.009 62 K HA -0.149 4.192 4.320 0.035 0.000 0.210 62 K C 1.880 178.460 176.600 -0.033 0.000 1.049 62 K CA 1.335 57.596 56.287 -0.043 0.000 0.929 62 K CB -0.226 32.265 32.500 -0.016 0.000 0.714 62 K HN 0.286 nan 8.250 nan 0.000 0.440 63 K N -0.134 120.260 120.400 -0.011 0.000 2.097 63 K HA -0.007 4.334 4.320 0.035 0.000 0.206 63 K C 2.383 178.981 176.600 -0.004 0.000 1.049 63 K CA 1.217 57.501 56.287 -0.004 0.000 0.933 63 K CB -0.304 32.198 32.500 0.004 0.000 0.717 63 K HN 0.314 nan 8.250 nan 0.000 0.442 64 A N 1.334 124.153 122.820 -0.002 0.000 1.969 64 A HA -0.104 4.236 4.320 0.035 0.000 0.218 64 A C 2.046 179.628 177.584 -0.004 0.000 1.169 64 A CA 1.027 53.066 52.037 0.004 0.000 0.635 64 A CB -0.442 18.568 19.000 0.018 0.000 0.810 64 A HN 0.159 nan 8.150 nan 0.000 0.445 65 I N -0.259 120.290 120.570 -0.035 0.000 2.226 65 I HA -0.215 3.976 4.170 0.035 0.000 0.245 65 I C 2.391 178.497 176.117 -0.017 0.000 1.100 65 I CA 1.199 62.468 61.300 -0.051 0.000 1.374 65 I CB -0.257 37.657 38.000 -0.143 0.000 1.057 65 I HN 0.283 nan 8.210 nan 0.000 0.413 66 E N 0.515 120.706 120.200 -0.015 0.000 2.077 66 E HA -0.241 4.130 4.350 0.035 0.000 0.193 66 E C 2.133 178.742 176.600 0.015 0.000 0.989 66 E CA 0.975 57.377 56.400 0.002 0.000 0.800 66 E CB -0.448 29.252 29.700 0.000 0.000 0.746 66 E HN 0.442 nan 8.360 nan 0.000 0.452 67 R N 0.311 120.818 120.500 0.011 0.000 2.091 67 R HA -0.141 4.219 4.340 0.035 0.000 0.238 67 R C 2.302 178.617 176.300 0.025 0.000 1.136 67 R CA 1.671 57.780 56.100 0.016 0.000 0.959 67 R CB -0.204 30.103 30.300 0.013 0.000 0.856 67 R HN 0.069 nan 8.270 nan 0.000 0.437 68 M N 1.198 120.815 119.600 0.028 0.000 2.159 68 M HA -0.121 4.380 4.480 0.035 0.000 0.263 68 M C 1.636 177.975 176.300 0.065 0.000 1.063 68 M CA 1.810 57.135 55.300 0.042 0.000 1.110 68 M CB 0.024 32.650 32.600 0.043 0.000 1.374 68 M HN 0.029 nan 8.290 nan 0.000 0.411 69 K N -0.199 120.242 120.400 0.068 0.000 2.097 69 K HA -0.139 4.202 4.320 0.035 0.000 0.205 69 K C 1.572 178.235 176.600 0.105 0.000 1.050 69 K CA 1.458 57.812 56.287 0.112 0.000 0.938 69 K CB -0.337 32.221 32.500 0.096 0.000 0.718 69 K HN 0.388 nan 8.250 nan 0.000 0.442 70 D N 0.297 120.730 120.400 0.056 0.000 2.104 70 D HA -0.134 4.527 4.640 0.035 0.000 0.194 70 D C 1.874 178.183 176.300 0.015 0.000 0.994 70 D CA 1.392 55.407 54.000 0.025 0.000 0.830 70 D CB -0.545 40.263 40.800 0.014 0.000 0.959 70 D HN 0.116 nan 8.370 nan 0.000 0.452 71 T N 1.389 115.960 114.554 0.030 0.000 2.746 71 T HA -0.074 4.297 4.350 0.035 0.000 0.267 71 T C 2.207 176.931 174.700 0.040 0.000 1.039 71 T CA 0.584 62.701 62.100 0.028 0.000 1.142 71 T CB -0.279 68.608 68.868 0.032 0.000 0.866 71 T HN 0.128 nan 8.240 nan 0.000 0.444 72 L N 0.362 121.631 121.223 0.077 0.000 2.083 72 L HA -0.055 4.305 4.340 0.035 0.000 0.209 72 L C 2.856 179.748 176.870 0.036 0.000 1.083 72 L CA 1.287 56.199 54.840 0.120 0.000 0.752 72 L CB -0.507 41.685 42.059 0.221 0.000 0.899 72 L HN 0.175 nan 8.230 nan 0.000 0.433 73 R N 0.700 121.135 120.500 -0.107 0.000 2.066 73 R HA -0.171 4.190 4.340 0.035 0.000 0.232 73 R C 2.379 178.580 176.300 -0.166 0.000 1.131 73 R CA 1.508 57.367 56.100 -0.401 0.000 0.955 73 R CB -0.220 29.826 30.300 -0.423 0.000 0.851 73 R HN 0.304 nan 8.270 nan 0.000 0.432 74 I N 0.517 121.036 120.570 -0.085 0.000 2.315 74 I HA -0.170 4.020 4.170 0.035 0.000 0.248 74 I C 2.116 178.211 176.117 -0.037 0.000 1.117 74 I CA 1.396 62.661 61.300 -0.057 0.000 1.404 74 I CB -0.129 37.847 38.000 -0.039 0.000 1.071 74 I HN 0.291 nan 8.210 nan 0.000 0.419 75 A N 0.341 123.160 122.820 -0.002 0.000 1.883 75 A HA -0.318 4.022 4.320 0.035 0.000 0.217 75 A C 2.254 179.850 177.584 0.020 0.000 1.186 75 A CA 2.014 54.064 52.037 0.022 0.000 0.624 75 A CB -1.291 17.746 19.000 0.061 0.000 0.822 75 A HN 0.657 nan 8.150 nan 0.000 0.444 76 Y N 0.464 120.715 120.300 -0.082 0.000 2.097 76 Y HA -0.157 4.413 4.550 0.035 0.000 0.282 76 Y C 1.915 177.755 175.900 -0.100 0.000 1.152 76 Y CA 2.013 60.054 58.100 -0.097 0.000 1.136 76 Y CB -0.391 37.986 38.460 -0.138 0.000 0.975 76 Y HN 0.198 nan 8.280 nan 0.000 0.498 77 L N -0.345 120.735 121.223 -0.239 0.000 2.376 77 L HA -0.088 4.272 4.340 0.035 0.000 0.219 77 L C 1.908 178.645 176.870 -0.223 0.000 1.133 77 L CA 1.526 56.194 54.840 -0.287 0.000 0.816 77 L CB -0.583 41.395 42.059 -0.135 0.000 0.933 77 L HN 0.403 nan 8.230 nan 0.000 0.449 78 T N -4.977 109.480 114.554 -0.161 0.000 3.105 78 T HA 0.125 4.496 4.350 0.035 0.000 0.253 78 T C 0.588 175.224 174.700 -0.107 0.000 1.047 78 T CA -0.334 61.698 62.100 -0.113 0.000 0.944 78 T CB 0.077 68.905 68.868 -0.067 0.000 1.016 78 T HN 0.313 nan 8.240 nan 0.000 0.544 79 E N 0.456 120.565 120.200 -0.151 0.000 2.476 79 E HA -0.175 4.196 4.350 0.035 0.000 0.251 79 E C 0.210 176.792 176.600 -0.029 0.000 1.130 79 E CA 0.127 56.464 56.400 -0.105 0.000 0.736 79 E CB -2.008 27.633 29.700 -0.100 0.000 1.298 79 E HN 0.847 nan 8.360 nan 0.000 0.400 80 A N 1.508 124.320 122.820 -0.013 0.000 2.492 80 A HA 0.176 4.517 4.320 0.035 0.000 0.254 80 A C 0.452 178.071 177.584 0.059 0.000 1.091 80 A CA 0.141 52.189 52.037 0.018 0.000 0.768 80 A CB 0.415 19.427 19.000 0.019 0.000 1.028 80 A HN 0.230 nan 8.150 nan 0.000 0.498 81 K N 2.805 123.239 120.400 0.057 0.000 2.402 81 K HA 0.299 4.639 4.320 0.035 0.000 0.285 81 K C -0.593 176.058 176.600 0.085 0.000 1.054 81 K CA -0.157 56.178 56.287 0.080 0.000 1.001 81 K CB 0.195 32.727 32.500 0.053 0.000 0.946 81 K HN 0.460 nan 8.250 nan 0.000 0.473 82 V N 4.940 124.935 119.914 0.136 0.000 2.488 82 V HA 0.006 4.146 4.120 0.035 0.000 0.277 82 V C 1.338 177.446 176.094 0.024 0.000 1.046 82 V CA -0.052 62.311 62.300 0.105 0.000 0.986 82 V CB 1.210 33.162 31.823 0.214 0.000 0.989 82 V HN 0.946 nan 8.190 nan 0.000 0.475 83 E N 4.438 124.636 120.200 -0.004 0.000 2.022 83 E HA 0.081 4.452 4.350 0.035 0.000 0.190 83 E C 0.306 176.867 176.600 -0.065 0.000 0.973 83 E CA 0.668 57.052 56.400 -0.028 0.000 0.816 83 E CB 0.421 30.110 29.700 -0.019 0.000 0.781 83 E HN 0.653 nan 8.360 nan 0.000 0.456 84 K N 0.176 120.536 120.400 -0.068 0.000 2.435 84 K HA 0.500 4.841 4.320 0.035 0.000 0.251 84 K C -1.132 175.398 176.600 -0.116 0.000 0.954 84 K CA -0.587 55.646 56.287 -0.091 0.000 0.820 84 K CB 2.316 34.777 32.500 -0.066 0.000 1.292 84 K HN 0.048 nan 8.250 nan 0.000 0.436 85 L N 1.349 122.479 121.223 -0.155 0.000 2.346 85 L HA 0.455 4.816 4.340 0.035 0.000 0.276 85 L C -0.627 176.166 176.870 -0.127 0.000 1.006 85 L CA -1.060 53.667 54.840 -0.188 0.000 0.817 85 L CB 1.878 43.695 42.059 -0.403 0.000 1.272 85 L HN 0.697 nan 8.230 nan 0.000 0.421 86 C N 5.229 124.439 119.300 -0.150 0.000 2.307 86 C HA 0.758 5.239 4.460 0.035 0.000 0.340 86 C C 0.150 175.000 174.990 -0.234 0.000 1.275 86 C CA -0.400 58.505 59.018 -0.187 0.000 1.811 86 C CB -0.008 27.591 27.740 -0.235 0.000 2.372 86 C HN 0.622 nan 8.230 nan 0.000 0.531 87 V N 4.510 124.323 119.914 -0.168 0.000 3.040 87 V HA 0.696 4.837 4.120 0.035 0.000 0.312 87 V C -0.868 175.106 176.094 -0.200 0.000 1.115 87 V CA -0.911 61.334 62.300 -0.092 0.000 0.998 87 V CB 1.690 33.690 31.823 0.295 0.000 1.042 87 V HN 0.926 nan 8.190 nan 0.000 0.433 88 W N 3.325 124.640 121.300 0.024 0.000 2.322 88 W HA 0.348 5.034 4.660 0.043 0.000 0.307 88 W C 0.468 176.893 176.519 -0.158 0.000 1.220 88 W CA -0.082 57.242 57.345 -0.035 0.000 1.210 88 W CB 1.326 30.780 29.460 -0.011 0.000 1.223 88 W HN 1.017 nan 8.180 nan 0.000 0.511 89 N N 1.128 119.785 118.700 -0.072 0.000 2.230 89 N HA -0.137 4.624 4.740 0.035 0.000 0.202 89 N C 0.304 175.721 175.510 -0.154 0.000 1.119 89 N CA 0.020 52.779 53.050 -0.484 0.000 0.851 89 N CB -0.481 37.740 38.487 -0.444 0.000 0.990 89 N HN 0.253 nan 8.380 nan 0.000 0.497 90 N N 0.403 119.111 118.700 0.013 0.000 2.327 90 N HA 0.057 4.818 4.740 0.035 0.000 0.231 90 N C -0.594 174.942 175.510 0.044 0.000 1.130 90 N CA -0.006 53.067 53.050 0.037 0.000 0.845 90 N CB 0.259 38.773 38.487 0.045 0.000 1.073 90 N HN -0.009 nan 8.380 nan 0.000 0.496 91 K N -0.379 120.063 120.400 0.070 0.000 2.477 91 K HA 0.459 4.800 4.320 0.035 0.000 0.255 91 K C -1.030 175.666 176.600 0.160 0.000 0.952 91 K CA -0.403 55.942 56.287 0.097 0.000 0.826 91 K CB 2.031 34.598 32.500 0.112 0.000 1.331 91 K HN -0.059 nan 8.250 nan 0.000 0.437 92 T N 3.249 117.879 114.554 0.125 0.000 2.840 92 T HA 0.404 4.774 4.350 0.035 0.000 0.287 92 T C -2.255 172.491 174.700 0.077 0.000 0.991 92 T CA -1.209 60.964 62.100 0.123 0.000 0.964 92 T CB 1.632 70.548 68.868 0.081 0.000 0.954 92 T HN 0.363 nan 8.240 nan 0.000 0.438 93 P HA 0.189 nan 4.420 nan 0.000 0.273 93 P C -0.181 177.255 177.300 0.227 0.000 1.250 93 P CA -0.527 62.615 63.100 0.070 0.000 0.793 93 P CB 0.459 32.139 31.700 -0.034 0.000 1.011 94 H N -0.808 118.312 119.070 0.084 0.000 3.001 94 H HA 0.228 4.807 4.556 0.037 0.000 0.334 94 H C 0.250 175.778 175.328 0.333 0.000 1.034 94 H CA -0.449 55.748 56.048 0.249 0.000 1.420 94 H CB 0.479 30.462 29.762 0.368 0.000 1.405 94 H HN 0.478 nan 8.280 nan 0.000 0.593 95 A N 4.926 128.009 122.820 0.438 0.000 2.276 95 A HA 0.329 4.670 4.320 0.035 0.000 0.316 95 A C 0.180 178.013 177.584 0.415 0.000 1.229 95 A CA -0.681 51.610 52.037 0.423 0.000 0.851 95 A CB 0.296 19.557 19.000 0.434 0.000 1.165 95 A HN 0.658 nan 8.150 nan 0.000 0.513 96 I N 2.421 123.175 120.570 0.306 0.000 2.533 96 I HA 0.165 4.356 4.170 0.035 0.000 0.284 96 I C 1.296 177.471 176.117 0.097 0.000 1.109 96 I CA 0.197 61.579 61.300 0.136 0.000 1.412 96 I CB 1.489 39.548 38.000 0.099 0.000 1.396 96 I HN 0.802 nan 8.210 nan 0.000 0.543 97 A N 5.398 128.076 122.820 -0.236 0.000 2.013 97 A HA 0.713 5.054 4.320 0.035 0.000 0.204 97 A C 0.767 178.196 177.584 -0.258 0.000 1.262 97 A CA 0.685 52.431 52.037 -0.485 0.000 0.800 97 A CB 0.312 18.508 19.000 -1.341 0.000 0.909 97 A HN 0.750 nan 8.150 nan 0.000 0.472 98 A N -1.044 121.648 122.820 -0.213 0.000 2.612 98 A HA 0.689 5.030 4.320 0.035 0.000 0.293 98 A C -1.361 176.163 177.584 -0.101 0.000 1.075 98 A CA -0.257 51.702 52.037 -0.130 0.000 0.680 98 A CB 0.706 19.624 19.000 -0.138 0.000 1.279 98 A HN 0.643 nan 8.150 nan 0.000 0.411 99 I N 0.937 121.470 120.570 -0.062 0.000 2.647 99 I HA 0.692 4.883 4.170 0.035 0.000 0.295 99 I C -0.346 175.751 176.117 -0.033 0.000 1.078 99 I CA -0.355 60.917 61.300 -0.047 0.000 1.048 99 I CB 2.285 40.277 38.000 -0.014 0.000 1.239 99 I HN 0.911 nan 8.210 nan 0.000 0.421 100 S N 7.151 122.832 115.700 -0.031 0.000 2.526 100 S HA 0.761 5.251 4.470 0.035 0.000 0.293 100 S C -0.902 173.694 174.600 -0.007 0.000 1.092 100 S CA -0.855 57.334 58.200 -0.019 0.000 0.980 100 S CB 1.930 65.114 63.200 -0.026 0.000 1.048 100 S HN 0.618 nan 8.310 nan 0.000 0.483 101 M N 2.330 121.931 119.600 0.002 0.000 2.326 101 M HA 0.744 5.244 4.480 0.035 0.000 0.306 101 M C -0.564 175.739 176.300 0.005 0.000 1.054 101 M CA -0.524 54.783 55.300 0.011 0.000 0.922 101 M CB 2.380 34.991 32.600 0.019 0.000 1.632 101 M HN 0.990 nan 8.290 nan 0.000 0.436 102 A N 2.261 125.084 122.820 0.006 0.000 2.527 102 A HA 1.064 5.405 4.320 0.035 0.000 0.293 102 A C -0.598 176.989 177.584 0.005 0.000 1.117 102 A CA 0.243 52.282 52.037 0.003 0.000 0.723 102 A CB 1.681 20.681 19.000 -0.001 0.000 1.313 102 A HN 1.189 nan 8.150 nan 0.000 0.411 103 N N 0.000 118.702 118.700 0.003 0.000 1.763 103 N HA 0.000 4.761 4.740 0.035 0.000 0.220 103 N CA 0.000 53.052 53.050 0.004 0.000 0.885 103 N CB 0.000 nan 38.487 nan 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667