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 1zvn_1_B DATA FIRST_RESID 0 DATA SEQUENCE SGWVWNQFFV LEEYTGTDPL YVGKLHSDMD RGDGSIKYIL SGEGAGIVFT DATA SEQUENCE IDDTTGDIHA IQRLDREERS QYTLRAQALD RRTGRPMEPE SEFIIKIQD 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.600 174.600 0.000 0.000 1.055 0 S CA 0.000 58.238 58.200 0.063 0.000 1.107 0 S CB 0.000 63.322 63.200 0.204 0.000 0.593 1 G N -0.189 108.523 108.800 -0.145 0.000 2.985 1 G HA2 0.220 4.179 3.960 -0.002 0.000 0.209 1 G HA3 0.220 4.179 3.960 -0.002 0.000 0.209 1 G C 0.137 174.896 174.900 -0.236 0.000 1.165 1 G CA -0.739 44.247 45.100 -0.191 0.000 0.776 1 G HN 0.592 nan 8.290 nan 0.000 0.541 2 W N 0.172 121.367 121.300 -0.175 0.000 2.257 2 W HA 0.341 5.000 4.660 -0.000 0.000 0.337 2 W C -0.046 176.165 176.519 -0.513 0.000 1.321 2 W CA -0.646 56.433 57.345 -0.442 0.000 1.267 2 W CB 0.733 29.848 29.460 -0.576 0.000 1.187 2 W HN -0.233 nan 8.180 nan 0.000 0.565 3 V N 4.413 124.144 119.914 -0.305 0.000 2.347 3 V HA 0.135 4.254 4.120 -0.002 0.000 0.280 3 V C -0.492 175.407 176.094 -0.325 0.000 1.021 3 V CA -0.542 61.631 62.300 -0.212 0.000 0.847 3 V CB 0.497 32.262 31.823 -0.097 0.000 0.990 3 V HN 0.827 nan 8.190 nan 0.000 0.444 4 W N 2.073 123.415 121.300 0.070 0.000 2.865 4 W HA 0.161 4.820 4.660 -0.001 0.000 0.300 4 W C 1.416 177.869 176.519 -0.111 0.000 1.096 4 W CA -0.480 56.863 57.345 -0.004 0.000 1.524 4 W CB 0.428 29.875 29.460 -0.021 0.000 0.991 4 W HN 0.637 nan 8.180 nan 0.000 0.571 5 N N 2.830 121.586 118.700 0.093 0.000 3.243 5 N HA 0.003 4.742 4.740 -0.002 0.000 0.310 5 N C -0.495 174.940 175.510 -0.126 0.000 1.313 5 N CA 0.322 53.355 53.050 -0.027 0.000 1.204 5 N CB -0.680 37.844 38.487 0.061 0.000 1.483 5 N HN 0.399 nan 8.380 nan 0.000 0.553 6 Q N -0.475 119.131 119.800 -0.323 0.000 2.377 6 Q HA 0.545 4.884 4.340 -0.002 0.000 0.279 6 Q C -1.481 174.042 176.000 -0.794 0.000 1.049 6 Q CA -0.860 54.673 55.803 -0.450 0.000 0.825 6 Q CB 1.239 29.741 28.738 -0.393 0.000 1.401 6 Q HN 0.088 nan 8.270 nan 0.000 0.404 7 F N 0.460 120.203 119.950 -0.345 0.000 2.579 7 F HA 0.683 5.209 4.527 -0.001 0.000 0.324 7 F C -0.720 174.716 175.800 -0.607 0.000 1.058 7 F CA -0.993 56.815 58.000 -0.321 0.000 0.944 7 F CB 1.584 40.497 39.000 -0.145 0.000 1.245 7 F HN 0.437 nan 8.300 nan 0.000 0.477 8 F N 1.103 121.215 119.950 0.269 0.000 2.507 8 F HA 0.693 5.219 4.527 -0.002 0.000 0.325 8 F C -0.648 175.256 175.800 0.174 0.000 1.116 8 F CA -1.104 57.006 58.000 0.184 0.000 0.930 8 F CB 1.844 40.931 39.000 0.146 0.000 1.146 8 F HN -0.028 nan 8.300 nan 0.000 0.447 9 V N 4.487 124.590 119.914 0.315 0.000 2.525 9 V HA 0.352 4.471 4.120 -0.002 0.000 0.299 9 V C -0.414 175.812 176.094 0.219 0.000 1.034 9 V CA -0.817 61.636 62.300 0.254 0.000 0.863 9 V CB 2.042 34.010 31.823 0.242 0.000 0.999 9 V HN 0.546 nan 8.190 nan 0.000 0.423 10 L N 4.833 126.176 121.223 0.200 0.000 2.315 10 L HA 0.258 4.597 4.340 -0.002 0.000 0.283 10 L C 1.696 178.583 176.870 0.029 0.000 1.089 10 L CA 0.031 54.923 54.840 0.087 0.000 0.833 10 L CB 0.753 42.828 42.059 0.026 0.000 1.170 10 L HN 0.875 nan 8.230 nan 0.000 0.442 11 E N 1.570 121.777 120.200 0.012 0.000 2.204 11 E HA -0.280 4.069 4.350 -0.002 0.000 0.195 11 E C 1.466 178.038 176.600 -0.047 0.000 0.990 11 E CA 1.226 57.636 56.400 0.016 0.000 0.821 11 E CB -0.039 29.680 29.700 0.031 0.000 0.750 11 E HN 0.761 nan 8.360 nan 0.000 0.477 12 E N 0.056 120.142 120.200 -0.189 0.000 2.118 12 E HA -0.204 4.145 4.350 -0.002 0.000 0.195 12 E C 0.974 177.477 176.600 -0.163 0.000 0.992 12 E CA 1.190 57.427 56.400 -0.271 0.000 0.804 12 E CB -0.031 29.329 29.700 -0.567 0.000 0.741 12 E HN 0.450 nan 8.360 nan 0.000 0.458 13 Y N 0.337 120.672 120.300 0.058 0.000 2.466 13 Y HA 0.078 4.627 4.550 -0.002 0.000 0.272 13 Y C 1.112 177.046 175.900 0.056 0.000 1.169 13 Y CA 0.564 58.698 58.100 0.057 0.000 1.285 13 Y CB -0.345 38.155 38.460 0.066 0.000 1.078 13 Y HN -0.016 nan 8.280 nan 0.000 0.523 14 T N -1.880 112.769 114.554 0.158 0.000 2.824 14 T HA 0.747 5.096 4.350 -0.002 0.000 0.277 14 T C 0.709 175.452 174.700 0.072 0.000 0.975 14 T CA 0.086 62.251 62.100 0.108 0.000 0.966 14 T CB 1.691 70.602 68.868 0.072 0.000 1.054 14 T HN 0.403 nan 8.240 nan 0.000 0.533 15 G N -0.409 108.416 108.800 0.041 0.000 2.339 15 G HA2 0.209 4.168 3.960 -0.002 0.000 0.275 15 G HA3 0.209 4.168 3.960 -0.002 0.000 0.275 15 G C 0.495 175.402 174.900 0.012 0.000 1.323 15 G CA 0.055 45.170 45.100 0.026 0.000 0.927 15 G HN 0.713 nan 8.290 nan 0.000 0.486 16 T N -0.094 114.465 114.554 0.009 0.000 2.635 16 T HA -0.078 4.271 4.350 -0.002 0.000 0.267 16 T C 1.021 175.722 174.700 0.003 0.000 1.040 16 T CA 2.269 64.368 62.100 -0.000 0.000 1.156 16 T CB -0.532 68.337 68.868 0.001 0.000 0.863 16 T HN 0.624 nan 8.240 nan 0.000 0.430 17 D N 2.118 122.529 120.400 0.018 0.000 2.425 17 D HA 0.143 4.782 4.640 -0.002 0.000 0.247 17 D C -2.586 173.739 176.300 0.042 0.000 1.147 17 D CA -1.645 52.368 54.000 0.022 0.000 0.879 17 D CB 0.697 41.515 40.800 0.030 0.000 1.179 17 D HN 0.066 nan 8.370 nan 0.000 0.456 18 P HA 0.033 nan 4.420 nan 0.000 0.260 18 P C -0.909 176.525 177.300 0.225 0.000 1.185 18 P CA -0.169 62.982 63.100 0.084 0.000 0.763 18 P CB 0.407 32.049 31.700 -0.096 0.000 0.776 19 L N 6.219 127.588 121.223 0.243 0.000 2.265 19 L HA 0.368 4.707 4.340 -0.002 0.000 0.289 19 L C -0.684 176.304 176.870 0.197 0.000 1.033 19 L CA -1.037 53.940 54.840 0.228 0.000 0.814 19 L CB 0.134 42.298 42.059 0.176 0.000 1.203 19 L HN 0.236 nan 8.230 nan 0.000 0.423 20 Y N 4.253 124.550 120.300 -0.006 0.000 2.717 20 Y HA 0.060 4.609 4.550 -0.002 0.000 0.330 20 Y C 0.703 176.484 175.900 -0.199 0.000 1.217 20 Y CA 0.683 58.569 58.100 -0.356 0.000 1.506 20 Y CB 0.857 39.159 38.460 -0.262 0.000 1.268 20 Y HN 0.569 nan 8.280 nan 0.000 0.561 21 V N 4.464 123.959 119.914 -0.699 0.000 2.908 21 V HA 0.434 4.553 4.120 -0.002 0.000 0.240 21 V C 0.945 176.583 176.094 -0.759 0.000 1.117 21 V CA 0.984 62.990 62.300 -0.490 0.000 1.133 21 V CB 0.099 31.678 31.823 -0.405 0.000 0.857 21 V HN 1.078 nan 8.190 nan 0.000 0.478 22 G N 0.601 108.593 108.800 -1.348 0.000 2.333 22 G HA2 0.388 4.347 3.960 -0.002 0.000 0.288 22 G HA3 0.388 4.347 3.960 -0.002 0.000 0.288 22 G C -1.667 172.578 174.900 -1.091 0.000 1.286 22 G CA -0.217 44.179 45.100 -1.173 0.000 0.865 22 G HN 0.428 nan 8.290 nan 0.000 0.506 23 K N -0.811 119.197 120.400 -0.653 0.000 2.527 23 K HA 0.769 5.088 4.320 -0.002 0.000 0.260 23 K C -0.925 175.500 176.600 -0.292 0.000 0.937 23 K CA -1.024 55.012 56.287 -0.417 0.000 0.826 23 K CB 2.102 34.495 32.500 -0.177 0.000 1.359 23 K HN 0.482 nan 8.250 nan 0.000 0.434 24 L N 2.477 123.465 121.223 -0.391 0.000 2.371 24 L HA 0.397 4.736 4.340 -0.002 0.000 0.272 24 L C -0.608 175.958 176.870 -0.506 0.000 1.124 24 L CA -0.526 54.068 54.840 -0.411 0.000 0.816 24 L CB 0.563 42.348 42.059 -0.457 0.000 1.129 24 L HN 0.793 nan 8.230 nan 0.000 0.448 25 H N 1.087 119.953 119.070 -0.338 0.000 3.128 25 H HA 0.223 4.778 4.556 -0.002 0.000 0.336 25 H C -0.995 174.354 175.328 0.035 0.000 1.026 25 H CA -0.342 55.602 56.048 -0.175 0.000 1.376 25 H CB 1.744 31.440 29.762 -0.111 0.000 1.882 25 H HN 0.518 nan 8.280 nan 0.000 0.479 26 S N 2.415 117.984 115.700 -0.218 0.000 2.508 26 S HA 0.115 4.584 4.470 -0.002 0.000 0.284 26 S C 0.880 175.348 174.600 -0.221 0.000 1.192 26 S CA -0.254 57.880 58.200 -0.110 0.000 1.070 26 S CB 0.753 63.946 63.200 -0.012 0.000 1.004 26 S HN 0.798 nan 8.310 nan 0.000 0.493 27 D N 4.420 124.806 120.400 -0.024 0.000 2.403 27 D HA -0.127 4.512 4.640 -0.002 0.000 0.227 27 D C 1.110 177.411 176.300 0.003 0.000 0.995 27 D CA 1.053 55.074 54.000 0.035 0.000 0.928 27 D CB -0.171 40.662 40.800 0.054 0.000 0.887 27 D HN 0.611 nan 8.370 nan 0.000 0.529 28 M N -0.261 119.316 119.600 -0.039 0.000 2.495 28 M HA 0.046 4.526 4.480 -0.002 0.000 0.237 28 M C 0.354 176.625 176.300 -0.049 0.000 1.131 28 M CA -0.088 55.192 55.300 -0.034 0.000 1.032 28 M CB 0.129 32.707 32.600 -0.036 0.000 1.513 28 M HN -0.102 nan 8.290 nan 0.000 0.488 29 D N 1.766 122.114 120.400 -0.087 0.000 2.338 29 D HA 0.142 4.781 4.640 -0.002 0.000 0.255 29 D C 1.125 177.443 176.300 0.030 0.000 1.237 29 D CA 0.315 54.280 54.000 -0.059 0.000 0.883 29 D CB 0.878 41.596 40.800 -0.135 0.000 1.087 29 D HN 0.211 nan 8.370 nan 0.000 0.485 30 R N 2.581 123.095 120.500 0.023 0.000 2.307 30 R HA 0.206 4.545 4.340 -0.002 0.000 0.199 30 R C 1.794 178.127 176.300 0.055 0.000 1.000 30 R CA 0.976 57.098 56.100 0.037 0.000 1.023 30 R CB -0.871 29.438 30.300 0.016 0.000 0.908 30 R HN 0.823 nan 8.270 nan 0.000 0.473 31 G N 0.676 109.521 108.800 0.075 0.000 2.175 31 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.244 31 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.244 31 G C 0.471 175.405 174.900 0.056 0.000 0.982 31 G CA 0.629 45.779 45.100 0.083 0.000 0.641 31 G HN 0.775 nan 8.290 nan 0.000 0.527 32 D N -0.200 120.222 120.400 0.037 0.000 2.342 32 D HA 0.424 5.063 4.640 -0.002 0.000 0.221 32 D C 1.736 178.046 176.300 0.018 0.000 1.101 32 D CA 0.366 54.380 54.000 0.023 0.000 0.837 32 D CB -0.387 40.421 40.800 0.012 0.000 0.938 32 D HN 1.495 nan 8.370 nan 0.000 0.508 33 G N 0.668 109.483 108.800 0.025 0.000 2.155 33 G HA2 -0.370 3.589 3.960 -0.002 0.000 0.257 33 G HA3 -0.370 3.589 3.960 -0.002 0.000 0.257 33 G C 1.126 176.014 174.900 -0.019 0.000 0.983 33 G CA 0.828 45.938 45.100 0.016 0.000 0.676 33 G HN 0.678 nan 8.290 nan 0.000 0.528 34 S N -1.063 114.618 115.700 -0.032 0.000 2.562 34 S HA 0.391 4.860 4.470 -0.002 0.000 0.221 34 S C 1.060 175.602 174.600 -0.096 0.000 0.975 34 S CA 0.185 58.355 58.200 -0.050 0.000 0.918 34 S CB 0.253 63.430 63.200 -0.038 0.000 0.772 34 S HN 0.524 nan 8.310 nan 0.000 0.531 35 I N 1.906 122.388 120.570 -0.148 0.000 2.396 35 I HA 0.345 4.514 4.170 -0.002 0.000 0.292 35 I C 0.063 175.978 176.117 -0.336 0.000 0.999 35 I CA -0.546 60.575 61.300 -0.298 0.000 1.310 35 I CB 1.517 39.238 38.000 -0.466 0.000 1.404 35 I HN 0.120 nan 8.210 nan 0.000 0.496 36 K N 6.730 126.933 120.400 -0.328 0.000 2.394 36 K HA 0.370 4.689 4.320 -0.002 0.000 0.260 36 K C -1.531 174.909 176.600 -0.265 0.000 0.967 36 K CA -0.522 55.632 56.287 -0.221 0.000 0.855 36 K CB 0.922 33.366 32.500 -0.093 0.000 1.101 36 K HN 0.370 nan 8.250 nan 0.000 0.433 37 Y N 4.441 124.747 120.300 0.010 0.000 2.316 37 Y HA 0.334 4.883 4.550 -0.002 0.000 0.331 37 Y C 0.313 176.231 175.900 0.031 0.000 1.083 37 Y CA -0.550 57.558 58.100 0.015 0.000 1.206 37 Y CB 0.958 39.424 38.460 0.009 0.000 1.195 37 Y HN 0.301 nan 8.280 nan 0.000 0.497 38 I N 4.627 125.312 120.570 0.191 0.000 2.498 38 I HA 0.244 4.413 4.170 -0.002 0.000 0.290 38 I C -1.200 175.015 176.117 0.163 0.000 1.032 38 I CA -0.962 60.421 61.300 0.138 0.000 1.073 38 I CB 1.977 40.028 38.000 0.086 0.000 1.251 38 I HN 0.356 nan 8.210 nan 0.000 0.426 39 L N 4.863 126.176 121.223 0.149 0.000 2.325 39 L HA 0.618 4.957 4.340 -0.002 0.000 0.278 39 L C -0.194 176.748 176.870 0.119 0.000 1.023 39 L CA 0.351 55.292 54.840 0.168 0.000 0.811 39 L CB 1.741 43.903 42.059 0.172 0.000 1.249 39 L HN 0.593 nan 8.230 nan 0.000 0.431 40 S N 1.266 117.028 115.700 0.104 0.000 2.651 40 S HA 0.905 5.374 4.470 -0.002 0.000 0.279 40 S C -0.326 174.291 174.600 0.028 0.000 1.148 40 S CA 0.128 58.367 58.200 0.064 0.000 0.837 40 S CB 1.334 64.571 63.200 0.061 0.000 1.138 40 S HN 1.355 nan 8.310 nan 0.000 0.478 41 G N 1.686 110.501 108.800 0.025 0.000 2.527 41 G HA2 -0.138 3.821 3.960 -0.002 0.000 0.227 41 G HA3 -0.138 3.821 3.960 -0.002 0.000 0.227 41 G C -1.106 173.822 174.900 0.046 0.000 1.291 41 G CA -0.333 44.773 45.100 0.010 0.000 0.904 41 G HN 0.797 nan 8.290 nan 0.000 0.577 42 E N 1.519 121.758 120.200 0.065 0.000 2.341 42 E HA 0.376 4.725 4.350 -0.002 0.000 0.256 42 E C 1.233 177.996 176.600 0.271 0.000 1.125 42 E CA 1.019 57.520 56.400 0.168 0.000 0.939 42 E CB -0.056 29.765 29.700 0.200 0.000 0.991 42 E HN 2.168 nan 8.360 nan 0.000 0.458 43 G N 2.919 111.836 108.800 0.194 0.000 2.153 43 G HA2 -0.350 3.609 3.960 -0.002 0.000 0.252 43 G HA3 -0.350 3.609 3.960 -0.002 0.000 0.252 43 G C 0.402 175.370 174.900 0.112 0.000 0.994 43 G CA 0.002 45.175 45.100 0.121 0.000 0.698 43 G HN 0.750 nan 8.290 nan 0.000 0.521 44 A N -0.482 122.415 122.820 0.129 0.000 2.524 44 A HA 0.643 4.962 4.320 -0.002 0.000 0.250 44 A C 2.038 179.671 177.584 0.081 0.000 1.078 44 A CA 1.770 53.883 52.037 0.126 0.000 0.761 44 A CB -0.047 19.012 19.000 0.099 0.000 1.012 44 A HN 2.371 nan 8.150 nan 0.000 0.500 45 G N 1.421 110.269 108.800 0.080 0.000 2.234 45 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.260 45 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.260 45 G C 0.625 175.528 174.900 0.006 0.000 0.987 45 G CA 0.648 45.775 45.100 0.044 0.000 0.625 45 G HN 0.687 nan 8.290 nan 0.000 0.532 46 I N -0.524 120.033 120.570 -0.021 0.000 3.570 46 I HA 0.188 4.357 4.170 -0.002 0.000 0.270 46 I C 2.522 178.546 176.117 -0.154 0.000 1.162 46 I CA 1.269 62.533 61.300 -0.061 0.000 1.413 46 I CB -0.834 37.144 38.000 -0.036 0.000 1.437 46 I HN 0.083 nan 8.210 nan 0.000 0.457 47 V N 0.231 119.982 119.914 -0.271 0.000 2.685 47 V HA 0.084 4.203 4.120 -0.002 0.000 0.244 47 V C 0.311 175.877 176.094 -0.880 0.000 1.054 47 V CA 0.959 62.871 62.300 -0.646 0.000 1.076 47 V CB -0.307 30.941 31.823 -0.958 0.000 0.725 47 V HN 0.039 nan 8.190 nan 0.000 0.467 48 F N 0.564 120.440 119.950 -0.123 0.000 2.529 48 F HA 0.582 5.109 4.527 -0.001 0.000 0.320 48 F C 0.398 176.182 175.800 -0.027 0.000 1.118 48 F CA -0.715 57.235 58.000 -0.082 0.000 0.915 48 F CB 1.734 40.674 39.000 -0.100 0.000 1.161 48 F HN -0.102 nan 8.300 nan 0.000 0.445 49 T N 0.842 115.497 114.554 0.169 0.000 2.952 49 T HA 0.807 5.157 4.350 -0.002 0.000 0.286 49 T C -0.822 173.957 174.700 0.132 0.000 1.024 49 T CA -0.739 61.433 62.100 0.120 0.000 1.029 49 T CB 2.276 71.188 68.868 0.073 0.000 1.094 49 T HN 0.652 nan 8.240 nan 0.000 0.515 50 I N 0.617 121.251 120.570 0.106 0.000 2.686 50 I HA 0.362 4.531 4.170 -0.002 0.000 0.295 50 I C -1.363 174.811 176.117 0.095 0.000 1.114 50 I CA -0.842 60.512 61.300 0.090 0.000 1.038 50 I CB 2.124 40.176 38.000 0.087 0.000 1.238 50 I HN 0.772 nan 8.210 nan 0.000 0.420 51 D N 5.287 125.747 120.400 0.100 0.000 2.280 51 D HA 0.071 4.710 4.640 -0.002 0.000 0.243 51 D C 0.186 176.564 176.300 0.130 0.000 1.129 51 D CA -0.186 53.876 54.000 0.102 0.000 0.848 51 D CB 1.508 42.373 40.800 0.110 0.000 1.107 51 D HN 0.626 nan 8.370 nan 0.000 0.471 52 D N 1.802 122.278 120.400 0.127 0.000 2.363 52 D HA -0.089 4.550 4.640 -0.002 0.000 0.220 52 D C 1.034 177.454 176.300 0.200 0.000 0.994 52 D CA 0.673 54.771 54.000 0.164 0.000 0.890 52 D CB 0.276 41.135 40.800 0.098 0.000 0.906 52 D HN 0.242 nan 8.370 nan 0.000 0.530 53 T N -0.935 113.727 114.554 0.180 0.000 2.988 53 T HA -0.040 4.309 4.350 -0.002 0.000 0.240 53 T C 1.933 176.788 174.700 0.258 0.000 1.014 53 T CA 1.527 63.734 62.100 0.178 0.000 1.155 53 T CB -0.203 68.728 68.868 0.104 0.000 0.872 53 T HN 0.427 nan 8.240 nan 0.000 0.440 54 T N -0.806 113.859 114.554 0.184 0.000 3.054 54 T HA 0.336 4.685 4.350 -0.002 0.000 0.259 54 T C 1.936 176.654 174.700 0.031 0.000 1.092 54 T CA 0.988 63.169 62.100 0.136 0.000 1.121 54 T CB -0.267 68.661 68.868 0.100 0.000 0.912 54 T HN 0.542 nan 8.240 nan 0.000 0.489 55 G N 1.608 110.405 108.800 -0.006 0.000 2.184 55 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.264 55 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.264 55 G C -0.345 174.420 174.900 -0.225 0.000 0.975 55 G CA 0.058 44.959 45.100 -0.331 0.000 0.642 55 G HN 0.595 nan 8.290 nan 0.000 0.536 56 D N 0.297 120.648 120.400 -0.082 0.000 2.424 56 D HA 0.434 5.073 4.640 -0.002 0.000 0.244 56 D C 0.857 177.047 176.300 -0.183 0.000 1.134 56 D CA 0.466 54.394 54.000 -0.119 0.000 0.881 56 D CB 0.873 41.762 40.800 0.148 0.000 1.191 56 D HN 0.372 nan 8.370 nan 0.000 0.445 57 I N 2.181 122.457 120.570 -0.489 0.000 2.433 57 I HA 0.224 4.393 4.170 -0.002 0.000 0.292 57 I C -0.247 175.582 176.117 -0.481 0.000 1.001 57 I CA -0.659 60.419 61.300 -0.370 0.000 1.119 57 I CB 1.260 38.989 38.000 -0.452 0.000 1.289 57 I HN 0.222 nan 8.210 nan 0.000 0.438 58 H N 3.663 122.683 119.070 -0.083 0.000 2.572 58 H HA 0.703 5.258 4.556 -0.002 0.000 0.359 58 H C -0.377 175.012 175.328 0.101 0.000 1.134 58 H CA -0.626 55.419 56.048 -0.005 0.000 1.187 58 H CB 1.884 31.659 29.762 0.020 0.000 1.597 58 H HN 0.672 nan 8.280 nan 0.000 0.524 59 A N 2.425 125.377 122.820 0.219 0.000 2.301 59 A HA 0.436 4.755 4.320 -0.002 0.000 0.298 59 A C 0.654 178.231 177.584 -0.011 0.000 1.185 59 A CA -0.481 51.581 52.037 0.043 0.000 0.830 59 A CB -0.375 18.665 19.000 0.066 0.000 1.112 59 A HN 0.894 nan 8.150 nan 0.000 0.508 60 I N -1.351 119.141 120.570 -0.129 0.000 4.050 60 I HA 0.319 4.488 4.170 -0.002 0.000 0.327 60 I C 0.176 176.227 176.117 -0.110 0.000 1.473 60 I CA -0.085 61.166 61.300 -0.082 0.000 1.124 60 I CB -0.016 37.947 38.000 -0.062 0.000 1.129 60 I HN 0.539 nan 8.210 nan 0.000 0.428 61 Q N 1.401 121.101 119.800 -0.165 0.000 2.416 61 Q HA 0.549 4.888 4.340 -0.002 0.000 0.279 61 Q C -0.806 175.145 176.000 -0.082 0.000 1.101 61 Q CA -1.180 54.548 55.803 -0.125 0.000 0.830 61 Q CB 2.682 31.320 28.738 -0.166 0.000 1.402 61 Q HN 0.162 nan 8.270 nan 0.000 0.445 62 R N 1.308 121.785 120.500 -0.039 0.000 2.347 62 R HA 0.322 4.661 4.340 -0.002 0.000 0.304 62 R C -1.252 175.050 176.300 0.002 0.000 1.072 62 R CA 0.314 56.411 56.100 -0.006 0.000 0.980 62 R CB -0.053 30.250 30.300 0.005 0.000 0.986 62 R HN 0.466 nan 8.270 nan 0.000 0.448 63 L N 2.513 123.752 121.223 0.028 0.000 2.313 63 L HA 0.574 4.913 4.340 -0.002 0.000 0.268 63 L C -0.680 176.235 176.870 0.075 0.000 1.010 63 L CA -1.087 53.796 54.840 0.071 0.000 0.814 63 L CB 1.937 44.061 42.059 0.109 0.000 1.304 63 L HN 0.690 nan 8.230 nan 0.000 0.441 64 D N -0.569 119.887 120.400 0.093 0.000 2.891 64 D HA 0.193 4.832 4.640 -0.002 0.000 0.224 64 D C 0.342 176.681 176.300 0.065 0.000 1.321 64 D CA -0.563 53.474 54.000 0.062 0.000 0.929 64 D CB 1.658 42.482 40.800 0.039 0.000 1.551 64 D HN 0.377 nan 8.370 nan 0.000 0.574 65 R N 2.238 122.773 120.500 0.059 0.000 2.105 65 R HA -0.123 4.216 4.340 -0.002 0.000 0.239 65 R C 1.062 177.376 176.300 0.024 0.000 1.135 65 R CA 1.571 57.701 56.100 0.050 0.000 0.967 65 R CB 0.242 30.572 30.300 0.051 0.000 0.861 65 R HN 0.607 nan 8.270 nan 0.000 0.442 66 E N -0.156 120.055 120.200 0.019 0.000 2.072 66 E HA -0.174 4.175 4.350 -0.002 0.000 0.191 66 E C 1.913 178.513 176.600 0.001 0.000 0.985 66 E CA 1.168 57.572 56.400 0.008 0.000 0.801 66 E CB 0.066 29.771 29.700 0.008 0.000 0.750 66 E HN 0.441 nan 8.360 nan 0.000 0.452 67 E N 0.286 120.489 120.200 0.006 0.000 2.031 67 E HA -0.098 4.251 4.350 -0.002 0.000 0.193 67 E C 0.893 177.478 176.600 -0.025 0.000 0.994 67 E CA 0.729 57.129 56.400 -0.001 0.000 0.800 67 E CB 0.212 29.921 29.700 0.015 0.000 0.752 67 E HN -0.101 nan 8.360 nan 0.000 0.447 68 R N -0.353 120.129 120.500 -0.030 0.000 2.549 68 R HA 0.086 4.425 4.340 -0.002 0.000 0.291 68 R C 0.078 176.324 176.300 -0.089 0.000 1.164 68 R CA 0.047 56.078 56.100 -0.115 0.000 0.973 68 R CB 1.061 31.235 30.300 -0.210 0.000 1.210 68 R HN 0.048 nan 8.270 nan 0.000 0.422 69 S N 2.687 118.334 115.700 -0.090 0.000 2.528 69 S HA 0.012 4.481 4.470 -0.002 0.000 0.219 69 S C 0.246 174.841 174.600 -0.009 0.000 0.985 69 S CA 0.125 58.313 58.200 -0.018 0.000 0.914 69 S CB 0.022 63.217 63.200 -0.008 0.000 0.776 69 S HN 0.694 nan 8.310 nan 0.000 0.526 70 Q N -1.400 118.325 119.800 -0.126 0.000 2.702 70 Q HA 0.579 4.918 4.340 -0.002 0.000 0.289 70 Q C -2.196 173.625 176.000 -0.299 0.000 0.923 70 Q CA -1.152 54.608 55.803 -0.073 0.000 0.787 70 Q CB 0.568 29.281 28.738 -0.041 0.000 1.476 70 Q HN 0.244 nan 8.270 nan 0.000 0.402 71 Y N -0.067 120.228 120.300 -0.007 0.000 2.373 71 Y HA 0.497 5.046 4.550 -0.002 0.000 0.336 71 Y C -0.601 175.207 175.900 -0.153 0.000 0.979 71 Y CA -0.733 57.354 58.100 -0.022 0.000 1.080 71 Y CB 2.843 41.368 38.460 0.108 0.000 1.190 71 Y HN 0.604 nan 8.280 nan 0.000 0.446 72 T N 5.453 119.989 114.554 -0.031 0.000 2.733 72 T HA 0.606 4.955 4.350 -0.002 0.000 0.294 72 T C -0.264 174.307 174.700 -0.215 0.000 0.956 72 T CA -0.350 61.662 62.100 -0.148 0.000 0.987 72 T CB 0.047 68.855 68.868 -0.099 0.000 0.920 72 T HN 0.320 nan 8.240 nan 0.000 0.470 73 L N 2.864 123.781 121.223 -0.510 0.000 2.260 73 L HA 0.713 5.052 4.340 -0.002 0.000 0.265 73 L C 0.381 176.964 176.870 -0.478 0.000 1.015 73 L CA -1.094 53.408 54.840 -0.563 0.000 0.826 73 L CB 1.425 42.946 42.059 -0.898 0.000 1.373 73 L HN 0.386 nan 8.230 nan 0.000 0.450 74 R N 0.101 120.497 120.500 -0.173 0.000 2.628 74 R HA 0.801 5.140 4.340 -0.002 0.000 0.288 74 R C -1.382 175.083 176.300 0.276 0.000 0.980 74 R CA -0.832 55.310 56.100 0.069 0.000 0.891 74 R CB 2.071 32.400 30.300 0.049 0.000 1.188 74 R HN 0.682 nan 8.270 nan 0.000 0.450 75 A N 2.734 125.769 122.820 0.360 0.000 2.317 75 A HA 0.493 4.812 4.320 -0.002 0.000 0.327 75 A C -0.762 176.937 177.584 0.191 0.000 1.178 75 A CA -0.552 51.674 52.037 0.315 0.000 0.817 75 A CB 1.158 20.312 19.000 0.257 0.000 1.189 75 A HN 0.662 nan 8.150 nan 0.000 0.489 76 Q N 0.067 119.968 119.800 0.170 0.000 2.413 76 Q HA 0.690 5.029 4.340 -0.002 0.000 0.276 76 Q C -0.934 175.129 176.000 0.106 0.000 1.099 76 Q CA -0.875 54.995 55.803 0.111 0.000 0.814 76 Q CB 2.680 31.465 28.738 0.078 0.000 1.379 76 Q HN 0.908 nan 8.270 nan 0.000 0.436 77 A N 2.855 125.693 122.820 0.029 0.000 2.410 77 A HA 0.628 4.947 4.320 -0.002 0.000 0.289 77 A C -1.074 176.441 177.584 -0.116 0.000 1.200 77 A CA -0.481 51.494 52.037 -0.102 0.000 0.751 77 A CB 0.413 19.360 19.000 -0.088 0.000 1.161 77 A HN 0.617 nan 8.150 nan 0.000 0.459 78 L N 1.044 122.180 121.223 -0.144 0.000 2.330 78 L HA 0.445 4.784 4.340 -0.002 0.000 0.271 78 L C -0.059 176.739 176.870 -0.120 0.000 1.013 78 L CA -1.015 53.767 54.840 -0.097 0.000 0.816 78 L CB 1.823 43.846 42.059 -0.060 0.000 1.287 78 L HN 0.778 nan 8.230 nan 0.000 0.435 79 D N 1.111 121.462 120.400 -0.082 0.000 2.382 79 D HA 0.022 4.661 4.640 -0.002 0.000 0.259 79 D C 1.262 177.526 176.300 -0.061 0.000 1.224 79 D CA -0.150 53.806 54.000 -0.072 0.000 0.894 79 D CB 0.826 41.596 40.800 -0.049 0.000 1.127 79 D HN 0.350 nan 8.370 nan 0.000 0.487 80 R N 2.921 123.383 120.500 -0.064 0.000 2.133 80 R HA -0.289 4.050 4.340 -0.002 0.000 0.245 80 R C 2.428 178.710 176.300 -0.030 0.000 1.137 80 R CA 2.239 58.312 56.100 -0.046 0.000 0.947 80 R CB -0.805 29.472 30.300 -0.038 0.000 0.865 80 R HN 0.584 nan 8.270 nan 0.000 0.437 81 R N 0.308 120.792 120.500 -0.027 0.000 2.066 81 R HA -0.071 4.268 4.340 -0.002 0.000 0.232 81 R C 2.316 178.606 176.300 -0.016 0.000 1.131 81 R CA 2.106 58.195 56.100 -0.019 0.000 0.955 81 R CB -1.516 28.774 30.300 -0.017 0.000 0.851 81 R HN 0.447 nan 8.270 nan 0.000 0.432 82 T N -1.877 112.666 114.554 -0.019 0.000 3.040 82 T HA 0.330 4.679 4.350 -0.002 0.000 0.252 82 T C 1.693 176.384 174.700 -0.015 0.000 1.064 82 T CA 0.882 62.973 62.100 -0.015 0.000 1.110 82 T CB 0.410 69.268 68.868 -0.016 0.000 0.921 82 T HN 1.150 nan 8.240 nan 0.000 0.480 83 G N 1.716 110.504 108.800 -0.021 0.000 2.162 83 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.260 83 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.260 83 G C 0.321 175.211 174.900 -0.017 0.000 0.976 83 G CA 0.344 45.433 45.100 -0.019 0.000 0.655 83 G HN 0.915 nan 8.290 nan 0.000 0.533 84 R N 0.894 121.383 120.500 -0.019 0.000 2.390 84 R HA 0.726 5.065 4.340 -0.002 0.000 0.291 84 R C -1.709 174.578 176.300 -0.021 0.000 1.070 84 R CA -0.942 55.149 56.100 -0.015 0.000 1.014 84 R CB -0.340 29.952 30.300 -0.013 0.000 1.007 84 R HN 0.348 nan 8.270 nan 0.000 0.466 85 P HA 0.105 nan 4.420 nan 0.000 0.268 85 P C -0.217 177.071 177.300 -0.020 0.000 1.204 85 P CA 0.125 63.216 63.100 -0.015 0.000 0.768 85 P CB 0.769 32.468 31.700 -0.001 0.000 0.842 86 M N 0.223 119.804 119.600 -0.031 0.000 2.367 86 M HA 0.127 4.606 4.480 -0.002 0.000 0.256 86 M C 0.627 176.916 176.300 -0.018 0.000 1.091 86 M CA 0.739 56.020 55.300 -0.032 0.000 1.049 86 M CB 0.444 33.009 32.600 -0.057 0.000 1.406 86 M HN 0.311 nan 8.290 nan 0.000 0.498 87 E N 0.972 121.168 120.200 -0.007 0.000 2.336 87 E HA 0.451 4.800 4.350 -0.002 0.000 0.267 87 E C -2.477 174.136 176.600 0.022 0.000 0.906 87 E CA -1.732 54.676 56.400 0.012 0.000 0.781 87 E CB 1.554 31.270 29.700 0.027 0.000 1.261 87 E HN -0.044 nan 8.360 nan 0.000 0.436 88 P HA 0.074 nan 4.420 nan 0.000 0.275 88 P C -0.245 177.084 177.300 0.049 0.000 1.227 88 P CA -0.142 62.978 63.100 0.034 0.000 0.781 88 P CB 0.830 32.550 31.700 0.034 0.000 0.906 89 E N 1.485 121.715 120.200 0.051 0.000 2.392 89 E HA 0.201 4.550 4.350 -0.002 0.000 0.264 89 E C -0.843 175.805 176.600 0.080 0.000 1.024 89 E CA -0.208 56.233 56.400 0.070 0.000 0.903 89 E CB 0.372 30.107 29.700 0.060 0.000 0.963 89 E HN 0.320 nan 8.360 nan 0.000 0.432 90 S N 3.196 118.965 115.700 0.114 0.000 2.557 90 S HA 0.212 4.681 4.470 -0.002 0.000 0.291 90 S C -1.011 173.695 174.600 0.177 0.000 1.116 90 S CA -0.765 57.510 58.200 0.125 0.000 0.992 90 S CB 1.305 64.578 63.200 0.121 0.000 1.028 90 S HN 0.596 nan 8.310 nan 0.000 0.484 91 E N 2.590 122.862 120.200 0.119 0.000 2.383 91 E HA 0.478 4.827 4.350 -0.002 0.000 0.264 91 E C -0.599 176.106 176.600 0.174 0.000 1.050 91 E CA -0.025 56.424 56.400 0.082 0.000 0.896 91 E CB 0.637 30.343 29.700 0.009 0.000 0.982 91 E HN 0.520 nan 8.360 nan 0.000 0.424 92 F N 0.647 120.586 119.950 -0.017 0.000 2.662 92 F HA 0.631 5.157 4.527 -0.002 0.000 0.312 92 F C -1.437 174.321 175.800 -0.070 0.000 1.113 92 F CA -1.253 56.711 58.000 -0.060 0.000 0.951 92 F CB 0.984 39.942 39.000 -0.070 0.000 1.344 92 F HN 0.334 nan 8.300 nan 0.000 0.462 93 I N 2.646 123.199 120.570 -0.028 0.000 2.603 93 I HA 0.609 4.778 4.170 -0.002 0.000 0.300 93 I C -1.431 174.647 176.117 -0.065 0.000 1.017 93 I CA -1.229 59.987 61.300 -0.140 0.000 1.098 93 I CB 1.920 39.851 38.000 -0.115 0.000 1.279 93 I HN 0.677 nan 8.210 nan 0.000 0.437 94 I N 6.944 127.458 120.570 -0.094 0.000 2.355 94 I HA 0.339 4.508 4.170 -0.002 0.000 0.288 94 I C -0.519 175.607 176.117 0.014 0.000 0.999 94 I CA -0.572 60.690 61.300 -0.065 0.000 1.163 94 I CB 1.308 39.138 38.000 -0.283 0.000 1.316 94 I HN 0.431 nan 8.210 nan 0.000 0.454 95 K N 6.374 126.726 120.400 -0.081 0.000 2.159 95 K HA 0.572 4.891 4.320 -0.002 0.000 0.266 95 K C -0.856 175.843 176.600 0.165 0.000 0.975 95 K CA -0.768 55.535 56.287 0.028 0.000 0.865 95 K CB 1.857 34.344 32.500 -0.021 0.000 1.087 95 K HN 0.374 nan 8.250 nan 0.000 0.446 96 I N 3.502 124.188 120.570 0.194 0.000 2.321 96 I HA 0.184 4.353 4.170 -0.002 0.000 0.291 96 I C 0.050 176.268 176.117 0.169 0.000 0.998 96 I CA -0.665 60.758 61.300 0.205 0.000 1.227 96 I CB 1.017 39.145 38.000 0.214 0.000 1.368 96 I HN 0.430 nan 8.210 nan 0.000 0.466 97 Q N 5.219 125.120 119.800 0.167 0.000 2.245 97 Q HA 0.364 4.703 4.340 -0.002 0.000 0.256 97 Q C -0.370 175.669 176.000 0.065 0.000 0.942 97 Q CA -0.610 55.266 55.803 0.122 0.000 0.896 97 Q CB 2.663 31.481 28.738 0.133 0.000 1.272 97 Q HN 0.625 nan 8.270 nan 0.000 0.442 98 D N 0.000 120.424 120.400 0.040 0.000 6.856 98 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 98 D CA 0.000 54.006 54.000 0.010 0.000 0.868 98 D CB 0.000 40.809 40.800 0.016 0.000 0.688 98 D HN 0.000 nan 8.370 nan 0.000 0.683