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 1lt3_1_G 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 0.016 0.000 1.274 1 A CA 0.000 52.047 52.037 0.016 0.000 0.836 1 A CB 0.000 19.007 19.000 0.012 0.000 0.831 2 P HA 0.274 nan 4.420 nan 0.000 0.267 2 P C 0.261 177.569 177.300 0.014 0.000 1.200 2 P CA 0.304 63.417 63.100 0.020 0.000 0.772 2 P CB 0.550 32.271 31.700 0.035 0.000 0.855 3 Q N -0.139 119.666 119.800 0.008 0.000 2.378 3 Q HA 0.086 4.426 4.340 -0.000 0.000 0.216 3 Q C 0.421 176.421 176.000 0.000 0.000 0.892 3 Q CA 0.669 56.474 55.803 0.004 0.000 0.931 3 Q CB 0.493 29.232 28.738 0.001 0.000 1.086 3 Q HN 0.690 nan 8.270 nan 0.000 0.528 4 T N -3.624 110.929 114.554 -0.001 0.000 2.883 4 T HA 0.368 4.718 4.350 -0.000 0.000 0.296 4 T C 0.694 175.388 174.700 -0.009 0.000 1.117 4 T CA -0.809 61.287 62.100 -0.007 0.000 1.006 4 T CB 1.205 70.067 68.868 -0.010 0.000 1.191 4 T HN 0.043 nan 8.240 nan 0.000 0.508 5 I N 1.155 121.713 120.570 -0.020 0.000 2.286 5 I HA -0.173 3.997 4.170 -0.000 0.000 0.248 5 I C 2.615 178.713 176.117 -0.031 0.000 1.115 5 I CA 2.371 63.651 61.300 -0.033 0.000 1.392 5 I CB -0.270 37.700 38.000 -0.049 0.000 1.065 5 I HN 1.018 nan 8.210 nan 0.000 0.418 6 T N -2.110 112.428 114.554 -0.027 0.000 2.746 6 T HA -0.285 4.065 4.350 -0.000 0.000 0.267 6 T C 1.775 176.470 174.700 -0.009 0.000 1.039 6 T CA 1.676 63.762 62.100 -0.024 0.000 1.142 6 T CB -0.572 68.281 68.868 -0.025 0.000 0.866 6 T HN 0.535 nan 8.240 nan 0.000 0.444 7 E N 0.572 120.771 120.200 -0.002 0.000 2.110 7 E HA -0.069 4.281 4.350 -0.000 0.000 0.193 7 E C 2.227 178.843 176.600 0.028 0.000 0.988 7 E CA 0.887 57.292 56.400 0.007 0.000 0.804 7 E CB -0.249 29.454 29.700 0.005 0.000 0.745 7 E HN 0.596 nan 8.360 nan 0.000 0.458 8 L N 0.187 121.431 121.223 0.035 0.000 2.056 8 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 8 L C 2.590 179.543 176.870 0.138 0.000 1.078 8 L CA 1.253 56.144 54.840 0.084 0.000 0.749 8 L CB -0.313 41.778 42.059 0.052 0.000 0.901 8 L HN 0.349 nan 8.230 nan 0.000 0.433 9 c N -0.504 118.125 118.600 0.048 0.000 2.429 9 c HA -0.147 4.423 4.570 -0.000 0.000 0.277 9 c C 3.000 177.150 174.090 0.099 0.000 1.262 9 c CA 1.441 57.785 56.329 0.026 0.000 1.733 9 c CB -0.795 41.680 42.510 -0.058 0.000 2.010 9 c HN 0.655 nan 8.230 nan 0.000 0.483 10 S N 0.643 116.378 115.700 0.058 0.000 2.469 10 S HA -0.114 4.355 4.470 -0.000 0.000 0.238 10 S C 1.457 176.077 174.600 0.034 0.000 0.998 10 S CA 0.972 59.195 58.200 0.039 0.000 0.957 10 S CB -0.368 62.839 63.200 0.012 0.000 0.764 10 S HN 0.694 nan 8.310 nan 0.000 0.514 11 E N 0.041 120.265 120.200 0.039 0.000 2.481 11 E HA 0.061 4.411 4.350 -0.000 0.000 0.195 11 E C -0.533 175.865 176.600 -0.337 0.000 1.047 11 E CA 0.477 56.783 56.400 -0.157 0.000 0.867 11 E CB 0.046 29.591 29.700 -0.260 0.000 0.858 11 E HN 0.575 nan 8.360 nan 0.000 0.513 12 Y N 0.029 120.352 120.300 0.038 0.000 2.524 12 Y HA 0.372 4.922 4.550 -0.000 0.000 0.344 12 Y C 0.946 176.905 175.900 0.099 0.000 1.012 12 Y CA -1.037 57.123 58.100 0.100 0.000 1.068 12 Y CB 1.079 39.627 38.460 0.147 0.000 1.249 12 Y HN -0.338 nan 8.280 nan 0.000 0.468 13 R N 0.730 121.399 120.500 0.281 0.000 2.560 13 R HA 0.192 4.531 4.340 -0.000 0.000 0.270 13 R C -0.142 176.324 176.300 0.276 0.000 1.074 13 R CA -0.400 55.824 56.100 0.207 0.000 1.140 13 R CB 0.251 30.645 30.300 0.156 0.000 1.073 13 R HN 0.929 nan 8.270 nan 0.000 0.527 14 N N -0.923 117.895 118.700 0.198 0.000 2.725 14 N HA -0.199 4.541 4.740 -0.000 0.000 0.249 14 N C -0.693 174.958 175.510 0.234 0.000 1.103 14 N CA 1.216 54.397 53.050 0.219 0.000 0.707 14 N CB -0.956 37.685 38.487 0.257 0.000 1.043 14 N HN 0.754 nan 8.380 nan 0.000 0.553 15 T N -2.923 111.704 114.554 0.123 0.000 2.950 15 T HA 0.667 5.017 4.350 -0.000 0.000 0.288 15 T C -0.430 174.277 174.700 0.012 0.000 1.035 15 T CA -0.780 61.312 62.100 -0.012 0.000 1.028 15 T CB 2.985 71.755 68.868 -0.162 0.000 1.109 15 T HN 0.231 nan 8.240 nan 0.000 0.514 16 Q N 0.308 120.108 119.800 -0.000 0.000 2.426 16 Q HA 0.511 4.851 4.340 -0.000 0.000 0.278 16 Q C -1.898 174.098 176.000 -0.006 0.000 1.007 16 Q CA -0.913 54.881 55.803 -0.015 0.000 0.850 16 Q CB 1.969 30.697 28.738 -0.018 0.000 1.427 16 Q HN 0.689 nan 8.270 nan 0.000 0.391 17 I N 3.443 123.967 120.570 -0.078 0.000 2.353 17 I HA 0.305 4.475 4.170 -0.000 0.000 0.293 17 I C -0.985 175.068 176.117 -0.107 0.000 0.992 17 I CA -0.335 60.934 61.300 -0.051 0.000 1.268 17 I CB 0.704 38.662 38.000 -0.069 0.000 1.387 17 I HN 0.677 nan 8.210 nan 0.000 0.478 18 Y N 3.407 123.649 120.300 -0.096 0.000 2.341 18 Y HA 0.261 4.810 4.550 -0.000 0.000 0.338 18 Y C 0.646 176.480 175.900 -0.109 0.000 0.965 18 Y CA -0.611 57.448 58.100 -0.068 0.000 1.108 18 Y CB 1.849 40.285 38.460 -0.040 0.000 1.180 18 Y HN 0.372 nan 8.280 nan 0.000 0.458 19 T N 5.672 120.242 114.554 0.027 0.000 2.794 19 T HA 0.220 4.570 4.350 -0.000 0.000 0.304 19 T C 1.298 175.972 174.700 -0.044 0.000 0.973 19 T CA -0.164 61.922 62.100 -0.023 0.000 0.972 19 T CB 0.037 68.885 68.868 -0.032 0.000 0.952 19 T HN 0.457 nan 8.240 nan 0.000 0.509 20 I N 2.542 123.039 120.570 -0.122 0.000 2.260 20 I HA 0.017 4.187 4.170 -0.000 0.000 0.237 20 I C 1.635 177.661 176.117 -0.152 0.000 1.075 20 I CA 0.817 61.970 61.300 -0.246 0.000 1.376 20 I CB -1.002 36.668 38.000 -0.550 0.000 1.107 20 I HN 0.806 nan 8.210 nan 0.000 0.420 21 N N 2.207 120.845 118.700 -0.105 0.000 2.727 21 N HA -0.211 4.529 4.740 -0.000 0.000 0.251 21 N C -0.710 174.793 175.510 -0.013 0.000 1.040 21 N CA 0.565 53.589 53.050 -0.043 0.000 0.712 21 N CB -0.496 37.974 38.487 -0.028 0.000 0.912 21 N HN 0.543 nan 8.380 nan 0.000 0.545 22 D N -0.258 120.146 120.400 0.008 0.000 2.694 22 D HA 0.238 4.877 4.640 -0.000 0.000 0.260 22 D C -1.122 175.307 176.300 0.215 0.000 1.250 22 D CA -0.577 53.482 54.000 0.099 0.000 0.763 22 D CB 1.025 41.901 40.800 0.126 0.000 1.311 22 D HN 0.338 nan 8.370 nan 0.000 0.420 23 K N 1.126 121.659 120.400 0.221 0.000 2.126 23 K HA 0.523 4.843 4.320 -0.000 0.000 0.257 23 K C 0.055 176.849 176.600 0.324 0.000 1.007 23 K CA -0.667 55.755 56.287 0.226 0.000 0.928 23 K CB 0.929 33.492 32.500 0.104 0.000 1.013 23 K HN 0.396 nan 8.250 nan 0.000 0.473 24 I N 2.530 123.232 120.570 0.219 0.000 2.588 24 I HA -0.098 4.071 4.170 -0.000 0.000 0.283 24 I C 1.223 177.378 176.117 0.063 0.000 1.119 24 I CA -0.299 60.974 61.300 -0.045 0.000 1.419 24 I CB 0.722 38.751 38.000 0.049 0.000 1.394 24 I HN 0.673 nan 8.210 nan 0.000 0.562 25 L N 5.687 126.864 121.223 -0.078 0.000 2.145 25 L HA 0.102 4.441 4.340 -0.000 0.000 0.201 25 L C 0.918 177.842 176.870 0.090 0.000 1.075 25 L CA 1.214 56.081 54.840 0.045 0.000 0.773 25 L CB 0.063 42.123 42.059 0.003 0.000 0.936 25 L HN 0.762 nan 8.230 nan 0.000 0.451 26 S N -2.022 113.639 115.700 -0.065 0.000 2.569 26 S HA 0.497 4.967 4.470 -0.000 0.000 0.280 26 S C -1.245 173.198 174.600 -0.261 0.000 1.111 26 S CA -0.579 57.530 58.200 -0.152 0.000 0.887 26 S CB 1.520 64.651 63.200 -0.115 0.000 1.095 26 S HN 0.188 nan 8.310 nan 0.000 0.476 27 Y N 0.993 120.958 120.300 -0.559 0.000 2.373 27 Y HA 0.641 5.191 4.550 -0.000 0.000 0.336 27 Y C -1.105 174.611 175.900 -0.308 0.000 0.979 27 Y CA -0.206 57.600 58.100 -0.489 0.000 1.080 27 Y CB 2.094 40.074 38.460 -0.800 0.000 1.190 27 Y HN 0.854 nan 8.280 nan 0.000 0.446 28 T N 6.427 120.546 114.554 -0.726 0.000 2.848 28 T HA 0.337 4.687 4.350 -0.000 0.000 0.285 28 T C -1.445 172.848 174.700 -0.679 0.000 0.995 28 T CA -0.777 61.003 62.100 -0.533 0.000 0.970 28 T CB 1.450 70.144 68.868 -0.291 0.000 0.976 28 T HN 0.687 nan 8.240 nan 0.000 0.441 29 E N 1.689 121.616 120.200 -0.456 0.000 2.256 29 E HA 0.568 4.918 4.350 -0.000 0.000 0.268 29 E C -1.366 175.151 176.600 -0.137 0.000 0.877 29 E CA -0.575 55.646 56.400 -0.299 0.000 0.757 29 E CB 1.617 31.217 29.700 -0.167 0.000 1.183 29 E HN 0.556 nan 8.360 nan 0.000 0.418 30 S N 3.858 119.497 115.700 -0.101 0.000 2.538 30 S HA 0.401 4.871 4.470 -0.000 0.000 0.288 30 S C 0.064 174.642 174.600 -0.037 0.000 1.108 30 S CA -0.642 57.521 58.200 -0.061 0.000 0.971 30 S CB 0.981 64.144 63.200 -0.063 0.000 1.041 30 S HN 0.657 nan 8.310 nan 0.000 0.483 31 M N 3.299 122.885 119.600 -0.024 0.000 2.405 31 M HA 0.600 5.080 4.480 -0.000 0.000 0.292 31 M C 0.397 176.689 176.300 -0.014 0.000 1.111 31 M CA -0.571 54.720 55.300 -0.014 0.000 0.979 31 M CB 0.330 32.927 32.600 -0.006 0.000 1.426 31 M HN 0.488 nan 8.290 nan 0.000 0.509 32 A N 1.745 124.555 122.820 -0.018 0.000 2.477 32 A HA 0.568 4.888 4.320 -0.000 0.000 0.246 32 A C 0.909 178.485 177.584 -0.013 0.000 1.078 32 A CA 0.082 52.110 52.037 -0.016 0.000 0.770 32 A CB -0.312 18.677 19.000 -0.019 0.000 1.011 32 A HN 0.629 nan 8.150 nan 0.000 0.494 33 G N 1.100 109.894 108.800 -0.010 0.000 2.178 33 G HA2 0.287 4.247 3.960 -0.000 0.000 0.244 33 G HA3 0.287 4.247 3.960 -0.000 0.000 0.244 33 G C 0.589 175.484 174.900 -0.008 0.000 1.213 33 G CA 0.578 45.673 45.100 -0.008 0.000 0.912 33 G HN 1.036 nan 8.290 nan 0.000 0.474 34 K N 0.100 120.496 120.400 -0.006 0.000 3.472 34 K HA -0.193 4.127 4.320 -0.000 0.000 0.315 34 K C 1.061 177.657 176.600 -0.007 0.000 1.320 34 K CA 1.392 57.676 56.287 -0.005 0.000 0.962 34 K CB -0.537 31.960 32.500 -0.005 0.000 1.251 34 K HN 0.444 nan 8.250 nan 0.000 0.443 35 R N 1.054 121.547 120.500 -0.011 0.000 2.661 35 R HA 0.120 4.459 4.340 -0.000 0.000 0.429 35 R C -1.371 174.916 176.300 -0.021 0.000 1.044 35 R CA -0.175 55.915 56.100 -0.016 0.000 1.065 35 R CB 0.596 30.883 30.300 -0.021 0.000 1.377 35 R HN 0.096 nan 8.270 nan 0.000 0.600 36 E N 1.888 122.079 120.200 -0.015 0.000 1.944 36 E HA 0.235 4.585 4.350 -0.000 0.000 0.272 36 E C 0.204 176.792 176.600 -0.020 0.000 1.195 36 E CA 0.214 56.603 56.400 -0.018 0.000 0.926 36 E CB 0.292 29.986 29.700 -0.011 0.000 1.051 36 E HN 0.311 nan 8.360 nan 0.000 0.404 37 M N -1.005 118.574 119.600 -0.037 0.000 2.880 37 M HA 0.647 5.127 4.480 -0.000 0.000 0.269 37 M C -1.420 174.829 176.300 -0.086 0.000 1.248 37 M CA -1.215 54.060 55.300 -0.041 0.000 0.821 37 M CB 1.486 34.069 32.600 -0.028 0.000 1.650 37 M HN -0.009 nan 8.290 nan 0.000 0.479 38 V N 1.541 121.400 119.914 -0.092 0.000 2.735 38 V HA 0.685 4.805 4.120 -0.000 0.000 0.310 38 V C -0.996 175.010 176.094 -0.146 0.000 1.061 38 V CA -0.507 61.682 62.300 -0.185 0.000 0.913 38 V CB 2.281 34.025 31.823 -0.132 0.000 1.005 38 V HN 0.730 nan 8.190 nan 0.000 0.428 39 I N 5.608 126.044 120.570 -0.223 0.000 2.498 39 I HA 0.614 4.784 4.170 -0.000 0.000 0.290 39 I C -0.643 175.366 176.117 -0.180 0.000 1.032 39 I CA -0.542 60.672 61.300 -0.143 0.000 1.073 39 I CB 1.959 39.876 38.000 -0.137 0.000 1.251 39 I HN 0.583 nan 8.210 nan 0.000 0.426 40 I N 2.152 122.667 120.570 -0.092 0.000 2.785 40 I HA 0.873 5.043 4.170 -0.000 0.000 0.302 40 I C -0.360 175.648 176.117 -0.182 0.000 1.069 40 I CA -0.417 60.797 61.300 -0.142 0.000 1.045 40 I CB 2.423 40.373 38.000 -0.084 0.000 1.236 40 I HN 0.583 nan 8.210 nan 0.000 0.429 41 T N 0.041 114.398 114.554 -0.329 0.000 2.883 41 T HA 0.730 5.080 4.350 -0.000 0.000 0.296 41 T C -0.952 173.408 174.700 -0.566 0.000 1.117 41 T CA -0.589 61.334 62.100 -0.294 0.000 1.006 41 T CB 1.770 70.547 68.868 -0.152 0.000 1.191 41 T HN 0.458 nan 8.240 nan 0.000 0.508 42 F N 0.184 120.166 119.950 0.053 0.000 2.598 42 F HA 0.608 5.135 4.527 -0.000 0.000 0.327 42 F C 1.724 177.552 175.800 0.047 0.000 1.057 42 F CA -1.380 56.665 58.000 0.075 0.000 0.957 42 F CB 2.009 41.073 39.000 0.106 0.000 1.278 42 F HN 0.639 nan 8.300 nan 0.000 0.484 43 K N 0.209 120.757 120.400 0.248 0.000 2.152 43 K HA -0.149 4.171 4.320 -0.000 0.000 0.206 43 K C 1.739 178.415 176.600 0.126 0.000 1.048 43 K CA 1.813 58.187 56.287 0.145 0.000 0.933 43 K CB -0.149 32.431 32.500 0.133 0.000 0.721 43 K HN 0.732 nan 8.250 nan 0.000 0.447 44 S N -1.258 114.538 115.700 0.160 0.000 2.507 44 S HA 0.020 4.490 4.470 -0.000 0.000 0.235 44 S C 1.351 176.005 174.600 0.090 0.000 0.988 44 S CA 0.835 59.102 58.200 0.112 0.000 0.944 44 S CB 0.135 63.402 63.200 0.112 0.000 0.762 44 S HN 0.521 nan 8.310 nan 0.000 0.526 45 G N 0.570 109.425 108.800 0.093 0.000 2.201 45 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.212 45 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.212 45 G C -0.351 174.546 174.900 -0.004 0.000 0.994 45 G CA -0.215 44.907 45.100 0.037 0.000 0.644 45 G HN 0.594 nan 8.290 nan 0.000 0.508 46 E N 1.122 121.343 120.200 0.036 0.000 2.316 46 E HA 0.518 4.868 4.350 -0.000 0.000 0.275 46 E C -0.324 176.127 176.600 -0.248 0.000 1.029 46 E CA 0.361 56.678 56.400 -0.140 0.000 0.871 46 E CB 1.020 30.720 29.700 0.001 0.000 1.022 46 E HN 0.097 nan 8.360 nan 0.000 0.418 47 T N 3.169 117.363 114.554 -0.599 0.000 2.848 47 T HA 0.538 4.888 4.350 -0.000 0.000 0.285 47 T C -1.088 173.174 174.700 -0.730 0.000 0.995 47 T CA -0.597 61.229 62.100 -0.456 0.000 0.970 47 T CB 0.381 69.099 68.868 -0.249 0.000 0.976 47 T HN 0.230 nan 8.240 nan 0.000 0.441 48 F N 1.530 121.471 119.950 -0.015 0.000 2.613 48 F HA 0.617 5.144 4.527 0.000 0.000 0.314 48 F C 0.145 175.933 175.800 -0.020 0.000 1.075 48 F CA -1.100 56.890 58.000 -0.016 0.000 0.945 48 F CB 2.000 41.003 39.000 0.006 0.000 1.310 48 F HN 0.494 nan 8.300 nan 0.000 0.467 49 Q N -0.132 119.790 119.800 0.204 0.000 2.496 49 Q HA 0.883 5.223 4.340 -0.000 0.000 0.286 49 Q C -2.113 173.957 176.000 0.117 0.000 1.103 49 Q CA -1.116 54.749 55.803 0.103 0.000 0.813 49 Q CB 2.626 31.403 28.738 0.065 0.000 1.444 49 Q HN 0.437 nan 8.270 nan 0.000 0.443 50 V N 1.691 121.649 119.914 0.073 0.000 2.407 50 V HA 0.245 4.365 4.120 -0.000 0.000 0.291 50 V C -0.495 175.640 176.094 0.067 0.000 1.018 50 V CA -0.669 61.680 62.300 0.081 0.000 0.842 50 V CB 1.303 33.157 31.823 0.050 0.000 0.996 50 V HN 0.776 nan 8.190 nan 0.000 0.426 51 E N 2.499 122.765 120.200 0.109 0.000 2.418 51 E HA 0.197 4.547 4.350 -0.000 0.000 0.261 51 E C -0.368 176.285 176.600 0.089 0.000 1.070 51 E CA -0.372 56.095 56.400 0.112 0.000 0.931 51 E CB 1.066 30.873 29.700 0.179 0.000 0.954 51 E HN 0.459 nan 8.360 nan 0.000 0.439 52 V N 4.070 124.029 119.914 0.074 0.000 2.599 52 V HA 0.020 4.140 4.120 -0.000 0.000 0.300 52 V C -2.004 174.156 176.094 0.110 0.000 1.034 52 V CA -1.184 61.147 62.300 0.051 0.000 1.115 52 V CB 0.132 31.975 31.823 0.033 0.000 0.934 52 V HN 0.592 nan 8.190 nan 0.000 0.485 53 P HA 0.292 nan 4.420 nan 0.000 0.265 53 P C 0.278 177.701 177.300 0.204 0.000 1.193 53 P CA 0.654 63.792 63.100 0.064 0.000 0.765 53 P CB 0.607 32.285 31.700 -0.038 0.000 0.823 54 G N 0.404 109.453 108.800 0.416 0.000 2.870 54 G HA2 0.354 4.314 3.960 -0.000 0.000 0.299 54 G HA3 0.354 4.314 3.960 -0.000 0.000 0.299 54 G C 0.788 175.721 174.900 0.055 0.000 1.324 54 G CA -0.009 45.167 45.100 0.127 0.000 0.808 54 G HN 0.333 nan 8.290 nan 0.000 0.535 55 S N -0.468 115.217 115.700 -0.026 0.000 2.447 55 S HA -0.155 4.314 4.470 -0.000 0.000 0.233 55 S C 1.924 176.470 174.600 -0.090 0.000 1.006 55 S CA 1.877 60.053 58.200 -0.039 0.000 0.957 55 S CB -0.186 62.990 63.200 -0.039 0.000 0.773 55 S HN 0.692 nan 8.310 nan 0.000 0.507 56 Q N 1.138 120.813 119.800 -0.208 0.000 2.369 56 Q HA -0.036 4.304 4.340 -0.000 0.000 0.206 56 Q C -0.377 175.448 176.000 -0.292 0.000 0.963 56 Q CA 0.894 56.516 55.803 -0.302 0.000 0.894 56 Q CB -0.842 27.621 28.738 -0.458 0.000 0.965 56 Q HN 0.803 nan 8.270 nan 0.000 0.475 57 H N 1.340 120.362 119.070 -0.079 0.000 2.489 57 H HA 0.444 5.000 4.556 -0.000 0.000 0.322 57 H C 0.340 175.654 175.328 -0.024 0.000 1.091 57 H CA -0.803 55.212 56.048 -0.055 0.000 1.291 57 H CB 1.191 30.927 29.762 -0.044 0.000 1.436 57 H HN 0.236 nan 8.280 nan 0.000 0.480 58 I N -1.002 119.643 120.570 0.125 0.000 3.110 58 I HA 0.238 4.408 4.170 -0.000 0.000 0.314 58 I C 0.625 176.780 176.117 0.063 0.000 1.020 58 I CA -0.657 60.688 61.300 0.075 0.000 1.169 58 I CB 0.894 38.933 38.000 0.065 0.000 1.437 58 I HN 0.445 nan 8.210 nan 0.000 0.595 59 D N 1.238 121.664 120.400 0.044 0.000 2.106 59 D HA -0.212 4.428 4.640 -0.000 0.000 0.191 59 D C 2.267 178.584 176.300 0.029 0.000 0.997 59 D CA 2.627 56.645 54.000 0.031 0.000 0.834 59 D CB -0.043 40.772 40.800 0.025 0.000 0.956 59 D HN 0.787 nan 8.370 nan 0.000 0.448 60 S N -0.408 115.314 115.700 0.037 0.000 2.440 60 S HA -0.227 4.243 4.470 -0.000 0.000 0.238 60 S C 1.795 176.416 174.600 0.035 0.000 1.010 60 S CA 0.882 59.105 58.200 0.037 0.000 0.972 60 S CB -0.367 62.861 63.200 0.047 0.000 0.774 60 S HN 0.340 nan 8.310 nan 0.000 0.501 61 Q N 0.445 120.270 119.800 0.041 0.000 2.331 61 Q HA 0.074 4.413 4.340 -0.000 0.000 0.203 61 Q C 1.814 177.790 176.000 -0.041 0.000 0.944 61 Q CA 0.463 56.280 55.803 0.024 0.000 0.892 61 Q CB 0.016 28.795 28.738 0.069 0.000 0.983 61 Q HN 0.384 nan 8.270 nan 0.000 0.482 62 K N 1.234 121.613 120.400 -0.034 0.000 2.020 62 K HA -0.174 4.146 4.320 -0.000 0.000 0.212 62 K C 1.788 178.360 176.600 -0.046 0.000 1.050 62 K CA 1.368 57.620 56.287 -0.057 0.000 0.929 62 K CB -0.237 32.248 32.500 -0.024 0.000 0.714 62 K HN 0.158 nan 8.250 nan 0.000 0.443 63 K N 0.308 120.696 120.400 -0.020 0.000 2.057 63 K HA -0.016 4.304 4.320 -0.000 0.000 0.206 63 K C 2.195 178.787 176.600 -0.013 0.000 1.050 63 K CA 1.036 57.315 56.287 -0.012 0.000 0.935 63 K CB -0.125 32.374 32.500 -0.001 0.000 0.715 63 K HN 0.143 nan 8.250 nan 0.000 0.439 64 A N 1.351 124.165 122.820 -0.010 0.000 1.972 64 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 64 A C 2.029 179.604 177.584 -0.015 0.000 1.169 64 A CA 1.282 53.318 52.037 -0.003 0.000 0.635 64 A CB -0.558 18.451 19.000 0.014 0.000 0.810 64 A HN 0.200 nan 8.150 nan 0.000 0.446 65 I N -0.404 120.135 120.570 -0.051 0.000 2.252 65 I HA -0.195 3.975 4.170 -0.000 0.000 0.245 65 I C 2.342 178.439 176.117 -0.033 0.000 1.102 65 I CA 1.127 62.386 61.300 -0.069 0.000 1.385 65 I CB -0.343 37.552 38.000 -0.175 0.000 1.064 65 I HN 0.249 nan 8.210 nan 0.000 0.414 66 E N 0.722 120.904 120.200 -0.029 0.000 2.110 66 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 66 E C 2.149 178.753 176.600 0.006 0.000 0.988 66 E CA 0.990 57.385 56.400 -0.009 0.000 0.804 66 E CB -0.403 29.292 29.700 -0.009 0.000 0.745 66 E HN 0.457 nan 8.360 nan 0.000 0.458 67 R N 0.232 120.735 120.500 0.005 0.000 2.081 67 R HA -0.124 4.216 4.340 -0.000 0.000 0.235 67 R C 2.316 178.628 176.300 0.020 0.000 1.131 67 R CA 1.572 57.679 56.100 0.012 0.000 0.960 67 R CB -0.192 30.113 30.300 0.009 0.000 0.856 67 R HN 0.056 nan 8.270 nan 0.000 0.436 68 M N 1.219 120.831 119.600 0.019 0.000 2.117 68 M HA -0.129 4.351 4.480 -0.000 0.000 0.262 68 M C 1.696 178.026 176.300 0.050 0.000 1.065 68 M CA 1.829 57.146 55.300 0.029 0.000 1.114 68 M CB -0.022 32.594 32.600 0.027 0.000 1.361 68 M HN 0.023 nan 8.290 nan 0.000 0.408 69 K N -0.295 120.135 120.400 0.050 0.000 2.097 69 K HA -0.157 4.163 4.320 -0.000 0.000 0.206 69 K C 1.619 178.279 176.600 0.099 0.000 1.049 69 K CA 1.493 57.828 56.287 0.081 0.000 0.933 69 K CB -0.278 32.258 32.500 0.060 0.000 0.717 69 K HN 0.366 nan 8.250 nan 0.000 0.442 70 D N -0.012 120.424 120.400 0.061 0.000 2.097 70 D HA -0.109 4.531 4.640 -0.000 0.000 0.195 70 D C 1.838 178.163 176.300 0.042 0.000 0.989 70 D CA 1.297 55.325 54.000 0.045 0.000 0.827 70 D CB -0.379 40.437 40.800 0.027 0.000 0.966 70 D HN 0.102 nan 8.370 nan 0.000 0.456 71 T N 1.127 115.707 114.554 0.043 0.000 2.720 71 T HA -0.083 4.267 4.350 -0.000 0.000 0.268 71 T C 2.174 176.910 174.700 0.061 0.000 1.037 71 T CA 0.626 62.750 62.100 0.040 0.000 1.144 71 T CB -0.251 68.637 68.868 0.034 0.000 0.864 71 T HN 0.132 nan 8.240 nan 0.000 0.444 72 L N 0.388 121.669 121.223 0.097 0.000 2.093 72 L HA -0.040 4.300 4.340 -0.000 0.000 0.208 72 L C 2.907 179.858 176.870 0.135 0.000 1.085 72 L CA 1.198 56.127 54.840 0.148 0.000 0.755 72 L CB -0.537 41.639 42.059 0.193 0.000 0.904 72 L HN 0.160 nan 8.230 nan 0.000 0.435 73 R N 0.627 121.165 120.500 0.063 0.000 2.062 73 R HA -0.191 4.149 4.340 -0.000 0.000 0.231 73 R C 2.343 178.572 176.300 -0.118 0.000 1.136 73 R CA 1.716 57.676 56.100 -0.233 0.000 0.948 73 R CB -0.311 29.858 30.300 -0.218 0.000 0.845 73 R HN 0.198 nan 8.270 nan 0.000 0.430 74 I N 1.108 121.652 120.570 -0.044 0.000 2.286 74 I HA -0.198 3.972 4.170 -0.000 0.000 0.248 74 I C 1.724 177.827 176.117 -0.022 0.000 1.115 74 I CA 1.712 62.990 61.300 -0.035 0.000 1.392 74 I CB -0.300 37.688 38.000 -0.021 0.000 1.065 74 I HN 0.160 nan 8.210 nan 0.000 0.418 75 T N -0.302 114.261 114.554 0.015 0.000 2.746 75 T HA -0.241 4.109 4.350 -0.000 0.000 0.267 75 T C 1.710 176.425 174.700 0.024 0.000 1.039 75 T CA 1.954 64.073 62.100 0.031 0.000 1.142 75 T CB -0.579 68.332 68.868 0.072 0.000 0.866 75 T HN 0.506 nan 8.240 nan 0.000 0.444 76 Y N 1.916 122.183 120.300 -0.055 0.000 2.114 76 Y HA -0.078 4.472 4.550 -0.000 0.000 0.284 76 Y C 2.001 177.852 175.900 -0.081 0.000 1.143 76 Y CA 1.123 59.181 58.100 -0.070 0.000 1.135 76 Y CB -0.667 37.717 38.460 -0.127 0.000 0.980 76 Y HN 0.111 nan 8.280 nan 0.000 0.499 77 L N -0.215 120.841 121.223 -0.279 0.000 2.079 77 L HA -0.221 4.118 4.340 -0.000 0.000 0.210 77 L C 2.254 178.974 176.870 -0.251 0.000 1.081 77 L CA 2.051 56.708 54.840 -0.305 0.000 0.752 77 L CB -0.999 40.983 42.059 -0.129 0.000 0.896 77 L HN 0.427 nan 8.230 nan 0.000 0.433 78 T N -4.340 110.114 114.554 -0.166 0.000 3.129 78 T HA 0.058 4.408 4.350 -0.000 0.000 0.251 78 T C 0.626 175.257 174.700 -0.115 0.000 1.117 78 T CA -0.125 61.906 62.100 -0.115 0.000 1.034 78 T CB -0.095 68.733 68.868 -0.066 0.000 0.968 78 T HN 0.390 nan 8.240 nan 0.000 0.526 79 E N 0.931 121.031 120.200 -0.166 0.000 2.440 79 E HA -0.151 4.199 4.350 -0.000 0.000 0.246 79 E C -0.745 175.831 176.600 -0.041 0.000 1.165 79 E CA 0.432 56.761 56.400 -0.120 0.000 0.726 79 E CB -2.285 27.347 29.700 -0.113 0.000 1.271 79 E HN 0.553 nan 8.360 nan 0.000 0.397 80 T N 1.066 115.608 114.554 -0.021 0.000 2.884 80 T HA 0.198 4.548 4.350 -0.000 0.000 0.298 80 T C 0.507 175.233 174.700 0.045 0.000 0.998 80 T CA -0.247 61.858 62.100 0.008 0.000 1.124 80 T CB 0.959 69.832 68.868 0.009 0.000 0.931 80 T HN 0.065 nan 8.240 nan 0.000 0.531 81 K N 2.364 122.789 120.400 0.041 0.000 2.298 81 K HA 0.366 4.685 4.320 -0.000 0.000 0.280 81 K C -0.192 176.442 176.600 0.057 0.000 1.032 81 K CA -0.231 56.092 56.287 0.060 0.000 0.958 81 K CB 0.728 33.250 32.500 0.037 0.000 0.978 81 K HN 0.502 nan 8.250 nan 0.000 0.472 82 I N 2.346 122.962 120.570 0.077 0.000 2.359 82 I HA -0.013 4.157 4.170 -0.000 0.000 0.294 82 I C 0.920 177.023 176.117 -0.023 0.000 0.987 82 I CA -0.168 61.157 61.300 0.040 0.000 1.225 82 I CB 1.532 39.585 38.000 0.089 0.000 1.366 82 I HN 0.752 nan 8.210 nan 0.000 0.466 83 D N 5.582 125.964 120.400 -0.030 0.000 2.165 83 D HA 0.057 4.697 4.640 -0.000 0.000 0.213 83 D C 0.206 176.465 176.300 -0.069 0.000 0.983 83 D CA 1.618 55.592 54.000 -0.043 0.000 0.881 83 D CB 0.520 41.303 40.800 -0.029 0.000 1.028 83 D HN 0.388 nan 8.370 nan 0.000 0.457 84 K N -0.624 119.734 120.400 -0.071 0.000 2.443 84 K HA 0.599 4.919 4.320 -0.000 0.000 0.251 84 K C -1.072 175.460 176.600 -0.114 0.000 0.972 84 K CA -0.791 55.446 56.287 -0.084 0.000 0.833 84 K CB 2.648 35.111 32.500 -0.062 0.000 1.317 84 K HN 0.004 nan 8.250 nan 0.000 0.441 85 L N 0.889 122.031 121.223 -0.136 0.000 2.401 85 L HA 0.505 4.845 4.340 -0.000 0.000 0.266 85 L C -1.069 175.714 176.870 -0.146 0.000 0.991 85 L CA -1.055 53.659 54.840 -0.210 0.000 0.818 85 L CB 2.117 43.908 42.059 -0.446 0.000 1.321 85 L HN 0.704 nan 8.230 nan 0.000 0.413 86 c N 4.636 123.121 118.600 -0.192 0.000 2.301 86 c HA 0.824 5.394 4.570 -0.000 0.000 0.323 86 c C -0.188 173.724 174.090 -0.297 0.000 1.265 86 c CA -0.421 55.787 56.329 -0.202 0.000 1.503 86 c CB 0.165 42.529 42.510 -0.242 0.000 2.195 86 c HN 0.605 nan 8.230 nan 0.000 0.477 87 V N 3.847 123.640 119.914 -0.203 0.000 3.040 87 V HA 0.712 4.831 4.120 -0.000 0.000 0.312 87 V C -0.884 175.136 176.094 -0.123 0.000 1.115 87 V CA -0.835 61.360 62.300 -0.175 0.000 0.998 87 V CB 1.777 33.582 31.823 -0.030 0.000 1.042 87 V HN 0.900 nan 8.190 nan 0.000 0.433 88 W N 3.623 124.963 121.300 0.067 0.000 2.358 88 W HA 0.320 4.980 4.660 -0.000 0.000 0.307 88 W C 0.680 177.263 176.519 0.106 0.000 1.203 88 W CA -0.111 57.278 57.345 0.073 0.000 1.279 88 W CB 1.206 30.691 29.460 0.041 0.000 1.264 88 W HN 1.038 nan 8.180 nan 0.000 0.474 89 N N 1.189 120.075 118.700 0.311 0.000 2.461 89 N HA -0.178 4.562 4.740 -0.000 0.000 0.188 89 N C 0.583 176.206 175.510 0.189 0.000 1.134 89 N CA 0.382 53.579 53.050 0.245 0.000 0.878 89 N CB -0.406 38.211 38.487 0.217 0.000 0.972 89 N HN 0.247 nan 8.380 nan 0.000 0.456 90 N N -0.288 118.528 118.700 0.194 0.000 2.362 90 N HA 0.078 4.818 4.740 -0.000 0.000 0.211 90 N C -0.680 174.882 175.510 0.086 0.000 1.170 90 N CA 0.071 53.192 53.050 0.118 0.000 0.828 90 N CB 0.152 38.696 38.487 0.095 0.000 1.034 90 N HN 0.057 nan 8.380 nan 0.000 0.475 91 K N -0.532 119.935 120.400 0.111 0.000 2.508 91 K HA 0.504 4.824 4.320 -0.000 0.000 0.260 91 K C -1.283 175.364 176.600 0.079 0.000 0.949 91 K CA -0.547 55.788 56.287 0.079 0.000 0.834 91 K CB 1.989 34.543 32.500 0.089 0.000 1.365 91 K HN 0.175 nan 8.250 nan 0.000 0.437 92 T N 0.333 114.915 114.554 0.046 0.000 2.890 92 T HA 0.596 4.946 4.350 -0.000 0.000 0.295 92 T C -2.428 172.279 174.700 0.011 0.000 0.993 92 T CA -1.772 60.343 62.100 0.026 0.000 0.979 92 T CB 1.162 70.037 68.868 0.013 0.000 0.967 92 T HN 0.221 nan 8.240 nan 0.000 0.441 93 P HA 0.312 nan 4.420 nan 0.000 0.274 93 P C -0.153 177.186 177.300 0.065 0.000 1.260 93 P CA -0.759 62.332 63.100 -0.014 0.000 0.793 93 P CB 0.443 32.110 31.700 -0.056 0.000 1.048 94 N N -0.262 118.494 118.700 0.094 0.000 2.458 94 N HA 0.060 4.800 4.740 -0.000 0.000 0.258 94 N C 0.006 175.696 175.510 0.300 0.000 1.219 94 N CA 0.325 53.513 53.050 0.231 0.000 0.902 94 N CB -0.112 38.552 38.487 0.296 0.000 1.076 94 N HN 0.220 nan 8.380 nan 0.000 0.455 95 S N 1.829 117.707 115.700 0.297 0.000 2.489 95 S HA 0.375 4.844 4.470 -0.000 0.000 0.277 95 S C 0.318 175.092 174.600 0.291 0.000 1.230 95 S CA -0.788 57.603 58.200 0.319 0.000 1.053 95 S CB 0.055 63.480 63.200 0.375 0.000 0.955 95 S HN 0.332 nan 8.310 nan 0.000 0.488 96 I N 4.795 125.472 120.570 0.180 0.000 2.517 96 I HA 0.135 4.305 4.170 -0.000 0.000 0.285 96 I C 1.154 177.286 176.117 0.025 0.000 1.106 96 I CA -0.199 61.112 61.300 0.018 0.000 1.402 96 I CB 0.968 38.960 38.000 -0.013 0.000 1.399 96 I HN 0.845 nan 8.210 nan 0.000 0.535 97 A N 5.561 128.204 122.820 -0.294 0.000 1.993 97 A HA 0.691 5.011 4.320 -0.000 0.000 0.207 97 A C 0.827 178.218 177.584 -0.322 0.000 1.224 97 A CA 0.733 52.422 52.037 -0.580 0.000 0.749 97 A CB 0.288 18.394 19.000 -1.491 0.000 0.884 97 A HN 0.747 nan 8.150 nan 0.000 0.467 98 A N -1.100 121.559 122.820 -0.268 0.000 2.612 98 A HA 0.689 5.009 4.320 -0.000 0.000 0.293 98 A C -1.284 176.217 177.584 -0.139 0.000 1.075 98 A CA -0.252 51.683 52.037 -0.170 0.000 0.680 98 A CB 0.734 19.630 19.000 -0.173 0.000 1.279 98 A HN 0.681 nan 8.150 nan 0.000 0.411 99 I N 0.827 121.343 120.570 -0.090 0.000 2.769 99 I HA 0.745 4.915 4.170 -0.000 0.000 0.298 99 I C -0.411 175.676 176.117 -0.050 0.000 1.128 99 I CA -0.312 60.944 61.300 -0.073 0.000 1.031 99 I CB 2.299 40.274 38.000 -0.042 0.000 1.235 99 I HN 1.009 nan 8.210 nan 0.000 0.423 100 S N 7.003 122.675 115.700 -0.046 0.000 2.569 100 S HA 0.838 5.307 4.470 -0.000 0.000 0.280 100 S C -0.997 173.590 174.600 -0.022 0.000 1.111 100 S CA -0.811 57.370 58.200 -0.031 0.000 0.887 100 S CB 2.145 65.323 63.200 -0.035 0.000 1.095 100 S HN 0.652 nan 8.310 nan 0.000 0.476 101 M N 1.577 121.170 119.600 -0.012 0.000 2.520 101 M HA 0.589 5.069 4.480 -0.000 0.000 0.283 101 M C -1.519 174.778 176.300 -0.005 0.000 1.237 101 M CA -0.640 54.658 55.300 -0.004 0.000 0.885 101 M CB 2.895 35.499 32.600 0.007 0.000 1.727 101 M HN 0.941 nan 8.290 nan 0.000 0.468 102 K N 0.834 121.232 120.400 -0.004 0.000 2.527 102 K HA 0.861 5.180 4.320 -0.000 0.000 0.260 102 K C -1.027 175.571 176.600 -0.002 0.000 0.937 102 K CA -0.691 55.594 56.287 -0.004 0.000 0.826 102 K CB 2.190 34.686 32.500 -0.007 0.000 1.359 102 K HN 0.813 nan 8.250 nan 0.000 0.434 103 N N 0.000 118.698 118.700 -0.003 0.000 1.763 103 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 103 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 103 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667