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 2xzw_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKKIEAIIRP FKLDEVKIAL VNAGIVGMTV SEVRGFGRQK GQTERXXXXE DATA SEQUENCE YTVEFLQKLK LEIVVEDAQV DTVIDKIVAA ARTGEIGDGK IFVSPVDQTI DATA SEQUENCE RIRTGEKNAD AISAW 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 K N 1.570 121.974 120.400 0.007 0.000 2.477 2 K HA 0.578 4.898 4.320 -0.001 0.000 0.255 2 K C -1.528 175.080 176.600 0.013 0.000 0.952 2 K CA -0.771 55.522 56.287 0.011 0.000 0.826 2 K CB 3.200 35.708 32.500 0.012 0.000 1.331 2 K HN 0.685 nan 8.250 nan 0.000 0.437 3 K N 2.447 122.858 120.400 0.018 0.000 2.213 3 K HA 0.440 4.759 4.320 -0.001 0.000 0.270 3 K C -0.753 175.868 176.600 0.034 0.000 1.002 3 K CA -0.440 55.860 56.287 0.022 0.000 0.868 3 K CB 0.611 33.125 32.500 0.022 0.000 1.093 3 K HN 0.503 nan 8.250 nan 0.000 0.454 4 I N 4.263 124.851 120.570 0.029 0.000 2.330 4 I HA 0.185 4.354 4.170 -0.001 0.000 0.289 4 I C -0.347 175.796 176.117 0.043 0.000 1.001 4 I CA -0.442 60.878 61.300 0.033 0.000 1.193 4 I CB 1.588 39.595 38.000 0.011 0.000 1.345 4 I HN 0.541 nan 8.210 nan 0.000 0.461 5 E N 6.003 126.254 120.200 0.086 0.000 2.133 5 E HA 0.682 5.031 4.350 -0.001 0.000 0.274 5 E C -0.784 175.858 176.600 0.069 0.000 0.930 5 E CA -0.725 55.739 56.400 0.107 0.000 0.770 5 E CB 2.224 32.041 29.700 0.195 0.000 1.104 5 E HN 0.638 nan 8.360 nan 0.000 0.403 6 A N 4.301 127.130 122.820 0.014 0.000 2.343 6 A HA 0.535 4.854 4.320 -0.001 0.000 0.316 6 A C -0.686 176.884 177.584 -0.024 0.000 1.104 6 A CA -0.735 51.269 52.037 -0.056 0.000 0.768 6 A CB 0.756 19.717 19.000 -0.064 0.000 1.213 6 A HN 0.469 nan 8.150 nan 0.000 0.456 7 I N 3.926 124.470 120.570 -0.045 0.000 2.321 7 I HA 0.479 4.648 4.170 -0.001 0.000 0.291 7 I C 0.034 176.132 176.117 -0.033 0.000 0.998 7 I CA -0.208 61.090 61.300 -0.002 0.000 1.227 7 I CB 0.436 38.463 38.000 0.044 0.000 1.368 7 I HN 0.712 nan 8.210 nan 0.000 0.466 8 I N 3.056 123.610 120.570 -0.026 0.000 3.174 8 I HA 0.620 4.789 4.170 -0.001 0.000 0.313 8 I C -0.115 175.985 176.117 -0.028 0.000 1.155 8 I CA -1.349 59.922 61.300 -0.047 0.000 0.977 8 I CB 1.789 39.741 38.000 -0.081 0.000 1.248 8 I HN 0.338 nan 8.210 nan 0.000 0.453 9 R N 2.185 122.659 120.500 -0.044 0.000 2.570 9 R HA 0.170 4.509 4.340 -0.001 0.000 0.277 9 R C -1.818 174.469 176.300 -0.021 0.000 1.039 9 R CA -1.003 55.102 56.100 0.007 0.000 1.065 9 R CB 0.095 30.419 30.300 0.040 0.000 0.964 9 R HN 0.464 nan 8.270 nan 0.000 0.428 10 P HA -0.201 nan 4.420 nan 0.000 0.218 10 P C 0.790 178.132 177.300 0.070 0.000 1.148 10 P CA 1.276 64.415 63.100 0.065 0.000 0.822 10 P CB 0.022 31.782 31.700 0.099 0.000 0.784 11 F N -1.281 118.675 119.950 0.010 0.000 2.604 11 F HA 0.114 4.641 4.527 -0.001 0.000 0.298 11 F C 1.327 177.130 175.800 0.005 0.000 1.131 11 F CA 0.807 58.812 58.000 0.007 0.000 1.457 11 F CB -0.871 38.133 39.000 0.007 0.000 1.095 11 F HN -0.293 nan 8.300 nan 0.000 0.574 12 K N 1.052 121.093 120.400 -0.598 0.000 2.487 12 K HA 0.089 4.408 4.320 -0.001 0.000 0.192 12 K C 1.837 178.305 176.600 -0.220 0.000 1.027 12 K CA 0.228 56.203 56.287 -0.520 0.000 1.054 12 K CB -0.339 31.838 32.500 -0.538 0.000 0.824 12 K HN 0.404 nan 8.250 nan 0.000 0.510 13 L N 1.569 122.715 121.223 -0.129 0.000 2.042 13 L HA -0.204 4.135 4.340 -0.001 0.000 0.210 13 L C 1.747 178.587 176.870 -0.050 0.000 1.076 13 L CA 2.020 56.820 54.840 -0.067 0.000 0.749 13 L CB -0.478 41.563 42.059 -0.030 0.000 0.893 13 L HN 0.095 nan 8.230 nan 0.000 0.432 14 D N -0.765 119.613 120.400 -0.037 0.000 2.084 14 D HA -0.206 4.433 4.640 -0.001 0.000 0.194 14 D C 2.041 178.324 176.300 -0.029 0.000 0.990 14 D CA 1.569 55.558 54.000 -0.019 0.000 0.826 14 D CB -0.014 40.789 40.800 0.004 0.000 0.971 14 D HN 0.517 nan 8.370 nan 0.000 0.453 15 E N -0.403 119.770 120.200 -0.045 0.000 2.085 15 E HA -0.157 4.192 4.350 -0.001 0.000 0.194 15 E C 2.308 178.879 176.600 -0.050 0.000 0.994 15 E CA 0.892 57.264 56.400 -0.047 0.000 0.801 15 E CB 0.022 29.685 29.700 -0.062 0.000 0.743 15 E HN 0.181 nan 8.360 nan 0.000 0.453 16 V N 1.645 121.520 119.914 -0.065 0.000 2.295 16 V HA -0.282 3.837 4.120 -0.001 0.000 0.246 16 V C 2.419 178.491 176.094 -0.037 0.000 1.049 16 V CA 1.906 64.172 62.300 -0.056 0.000 1.024 16 V CB -0.448 31.335 31.823 -0.066 0.000 0.648 16 V HN 0.229 nan 8.190 nan 0.000 0.447 17 K N -0.014 120.366 120.400 -0.032 0.000 2.032 17 K HA -0.198 4.121 4.320 -0.001 0.000 0.209 17 K C 2.106 178.696 176.600 -0.018 0.000 1.048 17 K CA 2.018 58.292 56.287 -0.021 0.000 0.927 17 K CB -0.265 32.225 32.500 -0.016 0.000 0.712 17 K HN 0.416 nan 8.250 nan 0.000 0.441 18 I N 0.843 121.402 120.570 -0.018 0.000 2.202 18 I HA -0.239 3.931 4.170 -0.001 0.000 0.242 18 I C 2.531 178.639 176.117 -0.014 0.000 1.091 18 I CA 1.080 62.372 61.300 -0.013 0.000 1.368 18 I CB -0.377 37.617 38.000 -0.010 0.000 1.058 18 I HN 0.281 nan 8.210 nan 0.000 0.410 19 A N 1.122 123.930 122.820 -0.019 0.000 1.892 19 A HA -0.219 4.100 4.320 -0.001 0.000 0.218 19 A C 2.285 179.859 177.584 -0.017 0.000 1.188 19 A CA 1.727 53.753 52.037 -0.019 0.000 0.631 19 A CB -1.010 17.974 19.000 -0.025 0.000 0.822 19 A HN 0.386 nan 8.150 nan 0.000 0.447 20 L N -0.687 120.524 121.223 -0.019 0.000 2.017 20 L HA -0.165 4.174 4.340 -0.001 0.000 0.208 20 L C 2.542 179.405 176.870 -0.012 0.000 1.073 20 L CA 1.219 56.049 54.840 -0.016 0.000 0.745 20 L CB -0.646 41.403 42.059 -0.017 0.000 0.894 20 L HN 0.251 nan 8.230 nan 0.000 0.432 21 V N 0.122 120.029 119.914 -0.011 0.000 2.332 21 V HA -0.270 3.850 4.120 -0.001 0.000 0.248 21 V C 2.142 178.232 176.094 -0.007 0.000 1.055 21 V CA 1.839 64.135 62.300 -0.008 0.000 1.038 21 V CB -0.736 31.082 31.823 -0.007 0.000 0.651 21 V HN 0.497 nan 8.190 nan 0.000 0.450 22 N N 0.606 119.302 118.700 -0.008 0.000 2.381 22 N HA -0.051 4.689 4.740 -0.001 0.000 0.182 22 N C 1.576 177.082 175.510 -0.007 0.000 1.025 22 N CA 1.389 54.435 53.050 -0.007 0.000 0.888 22 N CB -0.314 38.169 38.487 -0.007 0.000 0.965 22 N HN 0.525 nan 8.380 nan 0.000 0.438 23 A N -0.328 122.487 122.820 -0.008 0.000 2.251 23 A HA 0.443 4.762 4.320 -0.001 0.000 0.209 23 A C 1.405 178.985 177.584 -0.007 0.000 1.187 23 A CA 0.669 52.702 52.037 -0.008 0.000 0.823 23 A CB -0.259 18.735 19.000 -0.010 0.000 0.846 23 A HN 0.288 nan 8.150 nan 0.000 0.486 24 G N -1.231 107.565 108.800 -0.006 0.000 2.144 24 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.218 24 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.218 24 G C -0.096 174.801 174.900 -0.005 0.000 0.988 24 G CA 0.017 45.114 45.100 -0.005 0.000 0.659 24 G HN 0.295 nan 8.290 nan 0.000 0.522 25 I N 1.128 121.695 120.570 -0.006 0.000 2.529 25 I HA 0.389 4.559 4.170 -0.001 0.000 0.284 25 I C 1.284 177.398 176.117 -0.005 0.000 1.082 25 I CA 0.031 61.327 61.300 -0.006 0.000 1.406 25 I CB 1.734 39.730 38.000 -0.007 0.000 1.405 25 I HN 0.496 nan 8.210 nan 0.000 0.548 26 V N 3.088 123.000 119.914 -0.004 0.000 2.778 26 V HA 0.868 4.987 4.120 -0.001 0.000 0.356 26 V C 0.140 176.233 176.094 -0.002 0.000 1.283 26 V CA -0.117 62.181 62.300 -0.003 0.000 1.247 26 V CB -0.165 31.657 31.823 -0.002 0.000 1.408 26 V HN 0.904 nan 8.190 nan 0.000 0.620 27 G N 1.556 110.355 108.800 -0.003 0.000 2.299 27 G HA2 0.575 4.534 3.960 -0.001 0.000 0.312 27 G HA3 0.575 4.534 3.960 -0.001 0.000 0.312 27 G C -1.442 173.457 174.900 -0.002 0.000 1.654 27 G CA -0.149 44.950 45.100 -0.002 0.000 0.912 27 G HN 1.118 nan 8.290 nan 0.000 0.667 28 M N 0.390 119.989 119.600 -0.002 0.000 2.562 28 M HA 0.802 5.282 4.480 -0.001 0.000 0.281 28 M C -1.792 174.508 176.300 -0.000 0.000 1.195 28 M CA -0.702 54.597 55.300 -0.001 0.000 0.888 28 M CB 2.183 34.781 32.600 -0.004 0.000 1.731 28 M HN 0.368 nan 8.290 nan 0.000 0.493 29 T N 2.556 117.110 114.554 0.001 0.000 2.848 29 T HA 0.715 5.064 4.350 -0.001 0.000 0.285 29 T C -0.799 173.903 174.700 0.003 0.000 0.995 29 T CA -0.612 61.490 62.100 0.002 0.000 0.970 29 T CB 1.842 70.712 68.868 0.003 0.000 0.976 29 T HN 0.819 nan 8.240 nan 0.000 0.441 30 V N 0.600 120.516 119.914 0.003 0.000 2.823 30 V HA 1.026 5.145 4.120 -0.001 0.000 0.312 30 V C -0.414 175.683 176.094 0.005 0.000 1.072 30 V CA -0.885 61.417 62.300 0.004 0.000 0.937 30 V CB 1.773 33.597 31.823 0.001 0.000 1.013 30 V HN 1.022 nan 8.190 nan 0.000 0.430 31 S N 1.461 117.166 115.700 0.008 0.000 2.618 31 S HA 0.646 5.115 4.470 -0.001 0.000 0.277 31 S C -0.869 173.737 174.600 0.011 0.000 1.138 31 S CA -0.723 57.481 58.200 0.007 0.000 0.844 31 S CB 1.935 65.138 63.200 0.005 0.000 1.127 31 S HN 1.131 nan 8.310 nan 0.000 0.474 32 E N 0.676 120.882 120.200 0.010 0.000 2.259 32 E HA 0.557 4.906 4.350 -0.001 0.000 0.281 32 E C -0.284 176.323 176.600 0.011 0.000 1.027 32 E CA -0.782 55.627 56.400 0.014 0.000 0.838 32 E CB 1.049 30.757 29.700 0.014 0.000 1.066 32 E HN 0.694 nan 8.360 nan 0.000 0.401 33 V N 1.482 121.408 119.914 0.020 0.000 3.156 33 V HA 0.712 4.831 4.120 -0.001 0.000 0.311 33 V C -0.942 175.170 176.094 0.031 0.000 1.208 33 V CA -1.191 61.118 62.300 0.014 0.000 1.063 33 V CB 2.072 33.907 31.823 0.021 0.000 1.098 33 V HN 0.555 nan 8.190 nan 0.000 0.452 34 R N 0.261 120.775 120.500 0.024 0.000 2.599 34 R HA 0.878 5.218 4.340 -0.001 0.000 0.295 34 R C -0.134 176.303 176.300 0.228 0.000 0.963 34 R CA 0.115 56.272 56.100 0.096 0.000 0.883 34 R CB 1.652 31.930 30.300 -0.038 0.000 1.171 34 R HN 1.391 nan 8.270 nan 0.000 0.450 35 G N 1.304 110.326 108.800 0.369 0.000 2.649 35 G HA2 0.689 4.649 3.960 -0.001 0.000 0.290 35 G HA3 0.689 4.649 3.960 -0.001 0.000 0.290 35 G C -1.648 173.417 174.900 0.276 0.000 1.426 35 G CA -0.674 44.629 45.100 0.338 0.000 0.794 35 G HN 0.370 nan 8.290 nan 0.000 0.483 36 F N -1.661 118.328 119.950 0.065 0.000 2.645 36 F HA 0.913 5.440 4.527 -0.000 0.000 0.310 36 F C 0.346 176.145 175.800 -0.002 0.000 1.102 36 F CA -0.631 57.343 58.000 -0.043 0.000 0.952 36 F CB 1.339 40.207 39.000 -0.219 0.000 1.326 36 F HN 0.903 nan 8.300 nan 0.000 0.456 37 G N 0.897 109.800 108.800 0.172 0.000 3.247 37 G HA2 0.330 4.289 3.960 -0.001 0.000 0.163 37 G HA3 0.330 4.289 3.960 -0.001 0.000 0.163 37 G C 0.326 175.343 174.900 0.195 0.000 1.206 37 G CA -0.955 44.208 45.100 0.105 0.000 0.918 37 G HN 0.652 nan 8.290 nan 0.000 0.625 38 R N -0.263 120.304 120.500 0.113 0.000 2.105 38 R HA -0.097 4.243 4.340 -0.001 0.000 0.239 38 R C 2.181 178.530 176.300 0.082 0.000 1.135 38 R CA 1.433 57.589 56.100 0.093 0.000 0.967 38 R CB -0.160 30.174 30.300 0.056 0.000 0.861 38 R HN 0.334 nan 8.270 nan 0.000 0.442 39 Q N 0.376 120.221 119.800 0.074 0.000 2.322 39 Q HA 0.091 4.430 4.340 -0.001 0.000 0.203 39 Q C -0.324 175.679 176.000 0.006 0.000 0.923 39 Q CA 0.174 55.998 55.803 0.035 0.000 0.949 39 Q CB 0.326 29.081 28.738 0.027 0.000 1.039 39 Q HN 0.126 nan 8.270 nan 0.000 0.496 40 K N -0.793 119.623 120.400 0.026 0.000 3.016 40 K HA -0.272 4.047 4.320 -0.001 0.000 0.262 40 K C 0.649 177.126 176.600 -0.205 0.000 1.043 40 K CA 0.318 56.487 56.287 -0.197 0.000 0.761 40 K CB -2.060 30.270 32.500 -0.284 0.000 1.230 40 K HN 0.560 nan 8.250 nan 0.000 0.485 41 G N -0.379 108.410 108.800 -0.018 0.000 2.159 41 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.256 41 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.256 41 G C -0.307 174.586 174.900 -0.011 0.000 0.977 41 G CA 0.302 45.404 45.100 0.004 0.000 0.652 41 G HN 0.248 nan 8.290 nan 0.000 0.531 42 Q N 0.528 120.315 119.800 -0.021 0.000 2.314 42 Q HA 0.513 4.852 4.340 -0.001 0.000 0.259 42 Q C 1.356 177.357 176.000 0.002 0.000 0.951 42 Q CA 0.337 56.129 55.803 -0.018 0.000 0.909 42 Q CB 1.376 30.095 28.738 -0.032 0.000 1.236 42 Q HN 0.543 nan 8.270 nan 0.000 0.444 43 T N -1.687 112.872 114.554 0.007 0.000 3.057 43 T HA 0.076 4.425 4.350 -0.001 0.000 0.254 43 T C 0.252 174.956 174.700 0.006 0.000 1.094 43 T CA 0.079 62.186 62.100 0.013 0.000 1.088 43 T CB 0.287 69.165 68.868 0.017 0.000 0.934 43 T HN 0.299 nan 8.240 nan 0.000 0.497 44 E N 1.370 121.570 120.200 -0.000 0.000 2.373 44 E HA 0.701 5.050 4.350 -0.001 0.000 0.267 44 E C 0.093 176.692 176.600 -0.002 0.000 1.032 44 E CA 0.002 56.401 56.400 -0.002 0.000 0.889 44 E CB 0.518 30.215 29.700 -0.006 0.000 0.984 44 E HN 0.370 nan 8.360 nan 0.000 0.425 51 Y N 1.020 121.288 120.300 -0.052 0.000 2.563 51 Y HA 0.415 4.965 4.550 -0.001 0.000 0.351 51 Y C -0.303 175.540 175.900 -0.094 0.000 1.087 51 Y CA -0.279 57.777 58.100 -0.074 0.000 1.272 51 Y CB 0.890 39.310 38.460 -0.066 0.000 1.095 51 Y HN 0.288 nan 8.280 nan 0.000 0.620 52 T N 0.115 114.607 114.554 -0.104 0.000 3.149 52 T HA 0.471 4.821 4.350 -0.001 0.000 0.373 52 T C -0.204 174.391 174.700 -0.175 0.000 1.364 52 T CA -0.123 61.909 62.100 -0.112 0.000 1.110 52 T CB 0.045 68.868 68.868 -0.075 0.000 1.127 52 T HN 1.757 nan 8.240 nan 0.000 0.576 53 V N 2.384 122.136 119.914 -0.270 0.000 2.521 53 V HA 0.439 4.559 4.120 -0.001 0.000 0.286 53 V C -0.315 175.495 176.094 -0.474 0.000 1.034 53 V CA 0.077 62.085 62.300 -0.487 0.000 1.045 53 V CB 0.300 31.634 31.823 -0.815 0.000 0.974 53 V HN 0.876 nan 8.190 nan 0.000 0.480 54 E N 5.028 124.966 120.200 -0.436 0.000 2.277 54 E HA 0.514 4.864 4.350 -0.001 0.000 0.266 54 E C -1.486 174.983 176.600 -0.218 0.000 0.901 54 E CA -0.610 55.653 56.400 -0.228 0.000 0.782 54 E CB 2.282 31.937 29.700 -0.075 0.000 1.228 54 E HN 0.712 nan 8.360 nan 0.000 0.424 55 F N 1.422 121.437 119.950 0.108 0.000 2.397 55 F HA 0.413 4.939 4.527 -0.001 0.000 0.331 55 F C 0.067 175.935 175.800 0.114 0.000 1.090 55 F CA -0.547 57.561 58.000 0.179 0.000 1.065 55 F CB 0.732 39.830 39.000 0.163 0.000 1.184 55 F HN 0.099 nan 8.300 nan 0.000 0.499 56 L N 1.585 122.989 121.223 0.301 0.000 2.333 56 L HA 0.406 4.745 4.340 -0.001 0.000 0.269 56 L C -0.228 176.748 176.870 0.177 0.000 1.010 56 L CA -1.121 53.835 54.840 0.192 0.000 0.818 56 L CB 1.800 43.944 42.059 0.142 0.000 1.306 56 L HN 0.521 nan 8.230 nan 0.000 0.430 57 Q N 2.977 122.853 119.800 0.126 0.000 2.271 57 Q HA 0.141 4.480 4.340 -0.001 0.000 0.273 57 Q C -1.230 174.826 176.000 0.092 0.000 1.051 57 Q CA 0.273 56.134 55.803 0.097 0.000 0.901 57 Q CB 0.614 29.398 28.738 0.077 0.000 1.174 57 Q HN 0.363 nan 8.270 nan 0.000 0.385 58 K N 3.814 124.262 120.400 0.080 0.000 2.433 58 K HA 0.541 4.860 4.320 -0.001 0.000 0.252 58 K C -0.760 175.867 176.600 0.046 0.000 1.015 58 K CA -0.843 55.483 56.287 0.065 0.000 0.860 58 K CB 1.450 33.991 32.500 0.068 0.000 1.359 58 K HN 0.611 nan 8.250 nan 0.000 0.452 59 L N 1.316 122.557 121.223 0.030 0.000 2.325 59 L HA 0.446 4.785 4.340 -0.001 0.000 0.278 59 L C 0.080 176.961 176.870 0.017 0.000 1.023 59 L CA -0.807 54.044 54.840 0.019 0.000 0.811 59 L CB 1.628 43.691 42.059 0.007 0.000 1.249 59 L HN 0.411 nan 8.230 nan 0.000 0.431 60 K N 3.443 123.855 120.400 0.021 0.000 2.339 60 K HA 0.483 4.802 4.320 -0.001 0.000 0.264 60 K C -1.512 175.098 176.600 0.018 0.000 0.986 60 K CA -0.708 55.596 56.287 0.028 0.000 0.866 60 K CB 1.277 33.801 32.500 0.039 0.000 1.103 60 K HN 0.336 nan 8.250 nan 0.000 0.441 61 L N 3.750 124.980 121.223 0.012 0.000 2.309 61 L HA 0.363 4.703 4.340 -0.001 0.000 0.282 61 L C -0.560 176.319 176.870 0.015 0.000 1.036 61 L CA 0.012 54.855 54.840 0.005 0.000 0.806 61 L CB 1.635 43.689 42.059 -0.009 0.000 1.220 61 L HN 0.651 nan 8.230 nan 0.000 0.429 62 E N 4.272 124.480 120.200 0.013 0.000 2.224 62 E HA 0.639 4.988 4.350 -0.001 0.000 0.265 62 E C -1.322 175.284 176.600 0.010 0.000 0.878 62 E CA -0.428 55.983 56.400 0.018 0.000 0.759 62 E CB 2.393 32.104 29.700 0.019 0.000 1.164 62 E HN 0.303 nan 8.360 nan 0.000 0.414 63 I N 2.348 122.924 120.570 0.010 0.000 2.534 63 I HA 0.219 4.388 4.170 -0.001 0.000 0.288 63 I C -0.967 175.154 176.117 0.007 0.000 1.077 63 I CA -0.778 60.525 61.300 0.005 0.000 1.051 63 I CB 2.070 40.070 38.000 -0.000 0.000 1.234 63 I HN 0.247 nan 8.210 nan 0.000 0.425 64 V N 6.816 126.733 119.914 0.005 0.000 2.427 64 V HA 0.750 4.869 4.120 -0.001 0.000 0.286 64 V C -0.138 175.957 176.094 0.003 0.000 1.034 64 V CA -0.540 61.763 62.300 0.005 0.000 0.893 64 V CB 1.609 33.435 31.823 0.005 0.000 0.982 64 V HN 0.556 nan 8.190 nan 0.000 0.452 65 V N 1.426 121.342 119.914 0.003 0.000 3.188 65 V HA 0.719 4.838 4.120 -0.001 0.000 0.305 65 V C -0.515 175.580 176.094 0.002 0.000 1.232 65 V CA -1.047 61.254 62.300 0.001 0.000 1.043 65 V CB 2.140 33.963 31.823 -0.000 0.000 1.068 65 V HN 0.663 nan 8.190 nan 0.000 0.439 66 E N 0.952 121.152 120.200 0.001 0.000 2.409 66 E HA 0.128 4.478 4.350 -0.001 0.000 0.257 66 E C 0.361 176.962 176.600 0.001 0.000 1.150 66 E CA -0.051 56.349 56.400 0.001 0.000 0.942 66 E CB 0.689 30.389 29.700 0.000 0.000 0.979 66 E HN 0.799 nan 8.360 nan 0.000 0.447 67 D N 1.162 121.563 120.400 0.001 0.000 2.133 67 D HA -0.160 4.479 4.640 -0.001 0.000 0.195 67 D C 1.473 177.773 176.300 0.000 0.000 0.997 67 D CA 1.971 55.972 54.000 0.002 0.000 0.840 67 D CB -0.202 40.599 40.800 0.002 0.000 0.947 67 D HN 0.539 nan 8.370 nan 0.000 0.452 68 A N -0.084 122.735 122.820 -0.000 0.000 2.209 68 A HA -0.097 4.223 4.320 -0.001 0.000 0.212 68 A C 1.790 179.373 177.584 -0.002 0.000 1.158 68 A CA 0.915 52.951 52.037 -0.001 0.000 0.742 68 A CB -0.117 18.882 19.000 -0.001 0.000 0.790 68 A HN 0.048 nan 8.150 nan 0.000 0.472 69 Q N -1.329 118.469 119.800 -0.002 0.000 2.319 69 Q HA 0.193 4.533 4.340 -0.001 0.000 0.202 69 Q C 1.659 177.656 176.000 -0.004 0.000 0.896 69 Q CA 0.270 56.071 55.803 -0.004 0.000 0.942 69 Q CB 0.091 28.827 28.738 -0.003 0.000 1.083 69 Q HN 0.387 nan 8.270 nan 0.000 0.510 70 V N 0.779 120.691 119.914 -0.003 0.000 2.261 70 V HA -0.281 3.838 4.120 -0.001 0.000 0.246 70 V C 1.314 177.404 176.094 -0.007 0.000 1.047 70 V CA 2.107 64.404 62.300 -0.004 0.000 1.015 70 V CB -0.341 31.482 31.823 -0.000 0.000 0.642 70 V HN 0.352 nan 8.190 nan 0.000 0.446 71 D N -0.093 120.302 120.400 -0.007 0.000 2.133 71 D HA -0.161 4.478 4.640 -0.001 0.000 0.195 71 D C 2.272 178.564 176.300 -0.012 0.000 0.997 71 D CA 1.970 55.964 54.000 -0.010 0.000 0.840 71 D CB -0.560 40.235 40.800 -0.008 0.000 0.947 71 D HN 0.406 nan 8.370 nan 0.000 0.452 72 T N 0.538 115.085 114.554 -0.011 0.000 2.684 72 T HA -0.115 4.234 4.350 -0.001 0.000 0.267 72 T C 2.251 176.942 174.700 -0.015 0.000 1.036 72 T CA 0.987 63.080 62.100 -0.012 0.000 1.148 72 T CB -0.416 68.446 68.868 -0.009 0.000 0.863 72 T HN -0.020 nan 8.240 nan 0.000 0.436 73 V N 1.213 121.119 119.914 -0.014 0.000 2.343 73 V HA -0.145 3.975 4.120 -0.001 0.000 0.247 73 V C 2.371 178.451 176.094 -0.024 0.000 1.051 73 V CA 1.507 63.797 62.300 -0.017 0.000 1.036 73 V CB -0.589 31.225 31.823 -0.014 0.000 0.654 73 V HN 0.481 nan 8.190 nan 0.000 0.451 74 I N -0.107 120.448 120.570 -0.025 0.000 2.202 74 I HA -0.215 3.955 4.170 -0.001 0.000 0.242 74 I C 2.321 178.417 176.117 -0.034 0.000 1.091 74 I CA 1.549 62.829 61.300 -0.033 0.000 1.368 74 I CB -0.550 37.431 38.000 -0.031 0.000 1.058 74 I HN 0.291 nan 8.210 nan 0.000 0.410 75 D N 1.092 121.477 120.400 -0.026 0.000 2.133 75 D HA -0.192 4.447 4.640 -0.001 0.000 0.192 75 D C 2.165 178.449 176.300 -0.028 0.000 1.001 75 D CA 1.286 55.271 54.000 -0.025 0.000 0.844 75 D CB -0.172 40.617 40.800 -0.019 0.000 0.944 75 D HN 0.189 nan 8.370 nan 0.000 0.447 76 K N 0.159 120.542 120.400 -0.027 0.000 2.116 76 K HA 0.071 4.390 4.320 -0.001 0.000 0.203 76 K C 2.414 178.991 176.600 -0.038 0.000 1.052 76 K CA 0.132 56.401 56.287 -0.029 0.000 0.952 76 K CB -0.341 32.144 32.500 -0.025 0.000 0.729 76 K HN 0.279 nan 8.250 nan 0.000 0.446 77 I N 0.824 121.369 120.570 -0.042 0.000 2.179 77 I HA -0.262 3.907 4.170 -0.001 0.000 0.242 77 I C 2.227 178.308 176.117 -0.060 0.000 1.088 77 I CA 0.936 62.204 61.300 -0.054 0.000 1.357 77 I CB -0.337 37.629 38.000 -0.057 0.000 1.051 77 I HN -0.178 nan 8.210 nan 0.000 0.409 78 V N 0.982 120.864 119.914 -0.054 0.000 2.343 78 V HA -0.305 3.814 4.120 -0.001 0.000 0.247 78 V C 2.662 178.729 176.094 -0.046 0.000 1.051 78 V CA 2.062 64.331 62.300 -0.052 0.000 1.036 78 V CB -0.990 30.806 31.823 -0.046 0.000 0.654 78 V HN 0.513 nan 8.190 nan 0.000 0.451 79 A N -0.440 122.356 122.820 -0.040 0.000 1.969 79 A HA 0.026 4.346 4.320 -0.001 0.000 0.218 79 A C 2.318 179.877 177.584 -0.042 0.000 1.169 79 A CA 1.868 53.885 52.037 -0.033 0.000 0.635 79 A CB -0.492 18.492 19.000 -0.027 0.000 0.810 79 A HN 0.556 nan 8.150 nan 0.000 0.445 80 A N -0.763 122.024 122.820 -0.054 0.000 1.943 80 A HA 0.450 4.769 4.320 -0.001 0.000 0.213 80 A C 2.299 179.820 177.584 -0.105 0.000 1.181 80 A CA 1.385 53.379 52.037 -0.071 0.000 0.653 80 A CB -0.573 18.385 19.000 -0.070 0.000 0.833 80 A HN 0.900 nan 8.150 nan 0.000 0.451 81 A N -0.690 122.068 122.820 -0.104 0.000 2.081 81 A HA 0.193 4.513 4.320 -0.001 0.000 0.214 81 A C 1.446 178.966 177.584 -0.107 0.000 1.158 81 A CA 0.075 52.031 52.037 -0.135 0.000 0.724 81 A CB -0.246 18.685 19.000 -0.115 0.000 0.826 81 A HN 0.431 nan 8.150 nan 0.000 0.463 82 R N 0.861 121.321 120.500 -0.067 0.000 2.489 82 R HA 0.166 4.506 4.340 -0.001 0.000 0.287 82 R C 0.933 177.225 176.300 -0.013 0.000 1.053 82 R CA 1.118 57.196 56.100 -0.037 0.000 1.036 82 R CB 0.411 30.695 30.300 -0.028 0.000 0.966 82 R HN 0.361 nan 8.270 nan 0.000 0.432 83 T N -0.030 114.533 114.554 0.016 0.000 2.958 83 T HA 0.228 4.577 4.350 -0.001 0.000 0.256 83 T C 1.152 175.877 174.700 0.041 0.000 0.983 83 T CA 0.409 62.541 62.100 0.053 0.000 0.924 83 T CB 0.675 69.612 68.868 0.115 0.000 1.136 83 T HN 0.770 nan 8.240 nan 0.000 0.506 84 G N 1.126 109.941 108.800 0.025 0.000 2.176 84 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.232 84 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.232 84 G C -0.284 174.630 174.900 0.023 0.000 0.986 84 G CA -0.008 45.105 45.100 0.020 0.000 0.643 84 G HN 0.603 nan 8.290 nan 0.000 0.522 85 E N 0.401 120.620 120.200 0.032 0.000 2.207 85 E HA 0.560 4.909 4.350 -0.001 0.000 0.270 85 E C 1.146 177.764 176.600 0.031 0.000 0.927 85 E CA -0.830 55.590 56.400 0.032 0.000 0.799 85 E CB 1.631 31.357 29.700 0.043 0.000 1.172 85 E HN 0.748 nan 8.360 nan 0.000 0.404 86 I N -1.790 118.796 120.570 0.027 0.000 2.880 86 I HA 0.277 4.446 4.170 -0.001 0.000 0.296 86 I C 1.086 177.225 176.117 0.037 0.000 1.220 86 I CA 0.739 62.055 61.300 0.027 0.000 1.435 86 I CB -0.005 38.010 38.000 0.026 0.000 1.339 86 I HN 0.648 nan 8.210 nan 0.000 0.583 87 G N 3.127 111.947 108.800 0.034 0.000 2.179 87 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.220 87 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.220 87 G C 0.450 175.369 174.900 0.032 0.000 0.990 87 G CA 0.262 45.388 45.100 0.043 0.000 0.646 87 G HN 0.753 nan 8.290 nan 0.000 0.517 88 D N 0.671 121.081 120.400 0.016 0.000 2.218 88 D HA 0.362 5.002 4.640 -0.001 0.000 0.204 88 D C 1.732 178.014 176.300 -0.030 0.000 0.976 88 D CA 2.671 56.669 54.000 -0.003 0.000 0.853 88 D CB 0.001 40.794 40.800 -0.011 0.000 0.939 88 D HN 1.681 nan 8.370 nan 0.000 0.481 89 G N -0.742 108.036 108.800 -0.036 0.000 2.343 89 G HA2 0.028 3.987 3.960 -0.001 0.000 0.465 89 G HA3 0.028 3.987 3.960 -0.001 0.000 0.465 89 G C -1.212 173.617 174.900 -0.119 0.000 1.282 89 G CA -0.600 44.464 45.100 -0.061 0.000 0.996 89 G HN 0.184 nan 8.290 nan 0.000 0.521 90 K N -0.893 119.390 120.400 -0.195 0.000 2.502 90 K HA 0.765 5.084 4.320 -0.001 0.000 0.257 90 K C -1.083 175.177 176.600 -0.567 0.000 0.938 90 K CA -0.908 55.147 56.287 -0.387 0.000 0.819 90 K CB 1.754 33.996 32.500 -0.430 0.000 1.333 90 K HN 0.570 nan 8.250 nan 0.000 0.434 91 I N 3.554 123.744 120.570 -0.632 0.000 2.465 91 I HA 0.432 4.601 4.170 -0.001 0.000 0.291 91 I C -1.201 174.541 176.117 -0.626 0.000 1.014 91 I CA -0.839 60.152 61.300 -0.515 0.000 1.093 91 I CB 1.284 39.143 38.000 -0.235 0.000 1.267 91 I HN 0.422 nan 8.210 nan 0.000 0.431 92 F N 5.093 125.035 119.950 -0.014 0.000 2.507 92 F HA 0.588 5.114 4.527 -0.001 0.000 0.325 92 F C -0.204 175.589 175.800 -0.012 0.000 1.116 92 F CA -1.015 56.977 58.000 -0.013 0.000 0.930 92 F CB 1.728 40.719 39.000 -0.015 0.000 1.146 92 F HN -0.051 nan 8.300 nan 0.000 0.447 93 V N 2.428 122.440 119.914 0.163 0.000 2.459 93 V HA 0.746 4.866 4.120 -0.001 0.000 0.295 93 V C -0.449 175.691 176.094 0.077 0.000 1.029 93 V CA -0.651 61.703 62.300 0.089 0.000 0.874 93 V CB 1.640 33.492 31.823 0.048 0.000 0.985 93 V HN 0.861 nan 8.190 nan 0.000 0.438 94 S N 4.997 120.729 115.700 0.054 0.000 2.569 94 S HA 0.764 5.234 4.470 -0.001 0.000 0.280 94 S C -3.175 171.437 174.600 0.020 0.000 1.111 94 S CA -1.722 56.497 58.200 0.032 0.000 0.887 94 S CB 2.513 65.726 63.200 0.022 0.000 1.095 94 S HN 0.494 nan 8.310 nan 0.000 0.476 95 P HA 0.292 nan 4.420 nan 0.000 0.271 95 P C -0.977 176.326 177.300 0.005 0.000 1.216 95 P CA -0.337 62.768 63.100 0.008 0.000 0.776 95 P CB 0.601 32.304 31.700 0.005 0.000 0.881 96 V N 3.596 123.513 119.914 0.005 0.000 2.444 96 V HA 0.114 4.234 4.120 -0.001 0.000 0.294 96 V C 0.908 177.003 176.094 0.002 0.000 1.022 96 V CA -0.185 62.117 62.300 0.003 0.000 0.850 96 V CB 1.421 33.246 31.823 0.004 0.000 0.992 96 V HN 0.465 nan 8.190 nan 0.000 0.426 97 D N 2.453 122.853 120.400 0.000 0.000 2.149 97 D HA -0.017 4.623 4.640 -0.001 0.000 0.201 97 D C 0.752 177.052 176.300 -0.000 0.000 0.972 97 D CA 1.159 55.159 54.000 -0.000 0.000 0.835 97 D CB 0.556 41.356 40.800 -0.001 0.000 0.966 97 D HN 0.628 nan 8.370 nan 0.000 0.476 98 Q N -0.743 119.057 119.800 -0.000 0.000 2.386 98 Q HA 0.341 4.680 4.340 -0.001 0.000 0.274 98 Q C -1.718 174.282 176.000 -0.000 0.000 1.011 98 Q CA -0.418 55.385 55.803 -0.000 0.000 0.867 98 Q CB 2.097 30.834 28.738 -0.001 0.000 1.409 98 Q HN -0.132 nan 8.270 nan 0.000 0.395 99 T N 3.134 117.688 114.554 -0.000 0.000 2.886 99 T HA 0.690 5.040 4.350 -0.001 0.000 0.292 99 T C -1.068 173.632 174.700 -0.000 0.000 1.012 99 T CA -0.378 61.721 62.100 -0.000 0.000 0.982 99 T CB 0.789 69.657 68.868 0.000 0.000 1.018 99 T HN 0.426 nan 8.240 nan 0.000 0.451 100 I N 1.879 122.448 120.570 -0.001 0.000 2.533 100 I HA 0.458 4.627 4.170 -0.001 0.000 0.290 100 I C 0.011 176.128 176.117 -0.001 0.000 1.056 100 I CA -0.761 60.538 61.300 -0.001 0.000 1.057 100 I CB 2.077 40.076 38.000 -0.001 0.000 1.240 100 I HN 0.384 nan 8.210 nan 0.000 0.423 101 R N 5.521 126.021 120.500 -0.001 0.000 2.234 101 R HA 0.441 4.781 4.340 -0.001 0.000 0.324 101 R C 0.588 176.888 176.300 -0.001 0.000 1.054 101 R CA -0.173 55.927 56.100 -0.001 0.000 0.912 101 R CB 0.598 30.898 30.300 -0.001 0.000 1.030 101 R HN 0.746 nan 8.270 nan 0.000 0.455 102 I N 3.794 124.364 120.570 -0.001 0.000 2.252 102 I HA -0.256 3.913 4.170 -0.001 0.000 0.245 102 I C 2.518 178.635 176.117 -0.001 0.000 1.102 102 I CA 1.111 62.410 61.300 -0.001 0.000 1.385 102 I CB -0.258 37.742 38.000 -0.001 0.000 1.064 102 I HN 0.709 nan 8.210 nan 0.000 0.414 103 R N 0.839 121.339 120.500 -0.001 0.000 2.091 103 R HA -0.192 4.147 4.340 -0.001 0.000 0.238 103 R C 2.155 178.455 176.300 -0.001 0.000 1.136 103 R CA 2.264 58.364 56.100 -0.001 0.000 0.959 103 R CB -0.156 30.143 30.300 -0.001 0.000 0.856 103 R HN 0.487 nan 8.270 nan 0.000 0.437 104 T N -4.929 109.625 114.554 -0.001 0.000 2.985 104 T HA 0.248 4.598 4.350 -0.001 0.000 0.254 104 T C 1.232 175.931 174.700 -0.001 0.000 1.021 104 T CA 0.443 62.542 62.100 -0.001 0.000 0.957 104 T CB 0.907 69.775 68.868 -0.001 0.000 1.047 104 T HN 0.404 nan 8.240 nan 0.000 0.511 105 G N 1.523 110.322 108.800 -0.001 0.000 2.168 105 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.263 105 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.263 105 G C -0.160 174.739 174.900 -0.001 0.000 0.977 105 G CA 0.314 45.413 45.100 -0.001 0.000 0.659 105 G HN 0.689 nan 8.290 nan 0.000 0.533 106 E N 0.375 120.575 120.200 -0.001 0.000 2.418 106 E HA 0.416 4.766 4.350 -0.001 0.000 0.261 106 E C 0.386 176.985 176.600 -0.001 0.000 1.070 106 E CA 0.201 56.601 56.400 -0.001 0.000 0.931 106 E CB 0.464 30.163 29.700 -0.001 0.000 0.954 106 E HN 0.120 nan 8.360 nan 0.000 0.439 107 K N 2.482 122.882 120.400 -0.001 0.000 2.328 107 K HA 0.285 4.604 4.320 -0.001 0.000 0.246 107 K C 0.126 176.725 176.600 -0.000 0.000 0.955 107 K CA -0.782 55.505 56.287 -0.001 0.000 0.817 107 K CB 1.498 33.998 32.500 -0.001 0.000 1.208 107 K HN 0.497 nan 8.250 nan 0.000 0.432 108 N N 0.733 119.433 118.700 -0.000 0.000 1.194 108 N HA -0.371 4.368 4.740 -0.001 0.000 0.131 108 N C 1.239 176.749 175.510 -0.000 0.000 0.688 108 N CA 2.198 55.248 53.050 -0.000 0.000 0.927 108 N CB -1.414 37.073 38.487 -0.000 0.000 1.224 108 N HN 0.707 nan 8.380 nan 0.000 0.529 109 A N 0.659 123.479 122.820 -0.000 0.000 1.927 109 A HA -0.228 4.091 4.320 -0.001 0.000 0.220 109 A C 1.670 179.254 177.584 -0.000 0.000 1.185 109 A CA 2.756 54.793 52.037 -0.000 0.000 0.639 109 A CB -0.716 18.284 19.000 -0.000 0.000 0.820 109 A HN 0.651 nan 8.150 nan 0.000 0.451 110 D N -0.355 120.045 120.400 -0.000 0.000 2.219 110 D HA 0.050 4.689 4.640 -0.001 0.000 0.205 110 D C 1.925 178.224 176.300 -0.001 0.000 0.970 110 D CA 1.268 55.267 54.000 -0.001 0.000 0.851 110 D CB -0.299 40.500 40.800 -0.001 0.000 0.943 110 D HN 0.477 nan 8.370 nan 0.000 0.488 111 A N 0.004 122.823 122.820 -0.000 0.000 2.208 111 A HA 0.010 4.329 4.320 -0.001 0.000 0.209 111 A C 1.679 179.263 177.584 -0.000 0.000 1.161 111 A CA 0.338 52.375 52.037 -0.000 0.000 0.782 111 A CB 0.008 19.008 19.000 -0.000 0.000 0.816 111 A HN 0.069 nan 8.150 nan 0.000 0.477 112 I N -0.908 119.662 120.570 -0.000 0.000 4.070 112 I HA 0.143 4.313 4.170 -0.001 0.000 0.328 112 I C 0.888 177.004 176.117 -0.001 0.000 1.298 112 I CA 0.177 61.477 61.300 -0.000 0.000 1.173 112 I CB -0.600 37.400 38.000 -0.000 0.000 1.051 112 I HN 0.005 nan 8.210 nan 0.000 0.409 113 S N 0.879 116.578 115.700 -0.001 0.000 2.624 113 S HA 0.613 5.082 4.470 -0.001 0.000 0.263 113 S C 0.621 175.220 174.600 -0.001 0.000 1.287 113 S CA -0.371 57.828 58.200 -0.001 0.000 0.990 113 S CB 1.348 64.548 63.200 -0.001 0.000 0.950 113 S HN 0.316 nan 8.310 nan 0.000 0.561 114 A N 0.516 123.335 122.820 -0.001 0.000 2.267 114 A HA 0.568 4.887 4.320 -0.001 0.000 0.271 114 A C 0.671 178.254 177.584 -0.001 0.000 1.131 114 A CA -0.072 51.965 52.037 -0.001 0.000 0.818 114 A CB -0.730 18.269 19.000 -0.002 0.000 1.118 114 A HN 1.086 nan 8.150 nan 0.000 0.501 115 W N 0.000 121.299 121.300 -0.001 0.000 2.388 115 W HA 0.000 4.659 4.660 -0.001 0.000 0.303 115 W CA 0.000 57.344 57.345 -0.001 0.000 1.226 115 W CB 0.000 29.459 29.460 -0.001 0.000 1.126 115 W HN 0.000 nan 8.180 nan 0.000 0.535