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 3i6o_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRNLL TQIGATLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.311 177.300 0.019 0.000 1.155 1 P CA 0.000 63.121 63.100 0.035 0.000 0.800 1 P CB 0.000 31.722 31.700 0.037 0.000 0.726 2 Q N 0.903 120.715 119.800 0.021 0.000 2.314 2 Q HA 0.620 4.969 4.340 0.016 0.000 0.259 2 Q C -1.017 174.994 176.000 0.018 0.000 0.951 2 Q CA -0.572 55.240 55.803 0.016 0.000 0.909 2 Q CB 0.661 29.411 28.738 0.021 0.000 1.236 2 Q HN 0.371 nan 8.270 nan 0.000 0.444 3 I N 4.393 124.966 120.570 0.005 0.000 2.328 3 I HA 0.237 4.417 4.170 0.016 0.000 0.287 3 I C 0.540 176.646 176.117 -0.018 0.000 1.012 3 I CA -0.642 60.661 61.300 0.004 0.000 1.195 3 I CB 1.518 39.516 38.000 -0.004 0.000 1.350 3 I HN 0.679 nan 8.210 nan 0.000 0.464 4 T N 3.524 118.075 114.554 -0.005 0.000 2.754 4 T HA 0.462 4.821 4.350 0.016 0.000 0.286 4 T C 0.425 175.044 174.700 -0.136 0.000 0.997 4 T CA -0.531 61.516 62.100 -0.088 0.000 0.982 4 T CB 1.219 70.071 68.868 -0.027 0.000 1.027 4 T HN 0.479 nan 8.240 nan 0.000 0.529 5 L N -0.185 120.838 121.223 -0.334 0.000 3.110 5 L HA 0.333 4.682 4.340 0.016 0.000 0.266 5 L C 0.983 177.722 176.870 -0.219 0.000 1.257 5 L CA -0.590 54.107 54.840 -0.238 0.000 1.038 5 L CB -0.173 41.743 42.059 -0.239 0.000 1.395 5 L HN 0.778 nan 8.230 nan 0.000 0.566 6 W N 1.655 122.951 121.300 -0.007 0.000 2.374 6 W HA -0.095 4.573 4.660 0.014 0.000 0.288 6 W C 1.320 177.834 176.519 -0.008 0.000 1.218 6 W CA 0.356 57.696 57.345 -0.008 0.000 1.245 6 W CB 0.087 29.544 29.460 -0.005 0.000 1.126 6 W HN 0.128 nan 8.180 nan 0.000 0.545 7 K N -0.185 120.327 120.400 0.188 0.000 2.378 7 K HA 0.532 4.862 4.320 0.016 0.000 0.244 7 K C -0.217 176.413 176.600 0.050 0.000 1.039 7 K CA -1.066 55.285 56.287 0.106 0.000 0.863 7 K CB 0.951 33.509 32.500 0.096 0.000 1.326 7 K HN -0.280 nan 8.250 nan 0.000 0.460 8 R N 1.287 121.806 120.500 0.032 0.000 2.585 8 R HA 0.059 4.408 4.340 0.016 0.000 0.275 8 R C -1.917 174.389 176.300 0.010 0.000 1.018 8 R CA -1.115 54.992 56.100 0.012 0.000 1.072 8 R CB 0.006 30.311 30.300 0.008 0.000 0.953 8 R HN 0.477 nan 8.270 nan 0.000 0.419 9 P HA 0.103 nan 4.420 nan 0.000 0.238 9 P C -0.742 176.557 177.300 -0.002 0.000 1.794 9 P CA 0.145 63.243 63.100 -0.003 0.000 1.088 9 P CB 0.153 31.844 31.700 -0.016 0.000 1.923 10 L N 3.349 124.576 121.223 0.005 0.000 2.307 10 L HA 0.550 4.899 4.340 0.016 0.000 0.282 10 L C 0.830 177.705 176.870 0.008 0.000 1.051 10 L CA -0.867 53.976 54.840 0.005 0.000 0.804 10 L CB 1.719 43.782 42.059 0.007 0.000 1.197 10 L HN 0.128 nan 8.230 nan 0.000 0.431 11 V N -0.816 119.102 119.914 0.006 0.000 3.130 11 V HA 0.612 4.741 4.120 0.016 0.000 0.310 11 V C -0.160 175.940 176.094 0.010 0.000 1.158 11 V CA -0.635 61.671 62.300 0.011 0.000 1.029 11 V CB 1.934 33.764 31.823 0.012 0.000 1.057 11 V HN 0.636 nan 8.190 nan 0.000 0.436 12 T N 4.011 118.574 114.554 0.015 0.000 2.856 12 T HA 0.689 5.048 4.350 0.016 0.000 0.292 12 T C -0.016 174.692 174.700 0.014 0.000 0.980 12 T CA 0.096 62.203 62.100 0.012 0.000 1.091 12 T CB 0.624 69.499 68.868 0.012 0.000 0.936 12 T HN 0.970 nan 8.240 nan 0.000 0.503 13 I N -0.340 120.235 120.570 0.008 0.000 2.846 13 I HA 0.773 4.953 4.170 0.016 0.000 0.307 13 I C -0.716 175.402 176.117 0.002 0.000 1.053 13 I CA -1.270 60.034 61.300 0.008 0.000 1.050 13 I CB 2.222 40.224 38.000 0.003 0.000 1.239 13 I HN 0.364 nan 8.210 nan 0.000 0.439 14 K N 5.199 125.600 120.400 0.002 0.000 2.413 14 K HA 0.703 5.032 4.320 0.016 0.000 0.257 14 K C -1.776 174.818 176.600 -0.010 0.000 0.946 14 K CA -0.669 55.616 56.287 -0.004 0.000 0.823 14 K CB 2.007 34.506 32.500 -0.002 0.000 1.109 14 K HN 0.813 nan 8.250 nan 0.000 0.427 15 I N 2.589 123.147 120.570 -0.020 0.000 2.644 15 I HA 0.351 4.530 4.170 0.016 0.000 0.291 15 I C 0.298 176.388 176.117 -0.045 0.000 1.180 15 I CA -0.010 61.271 61.300 -0.032 0.000 1.040 15 I CB 1.827 39.805 38.000 -0.037 0.000 1.255 15 I HN 0.858 nan 8.210 nan 0.000 0.422 16 G N 4.697 113.465 108.800 -0.052 0.000 2.321 16 G HA2 -0.138 3.831 3.960 0.016 0.000 0.287 16 G HA3 -0.138 3.831 3.960 0.016 0.000 0.287 16 G C 1.057 175.931 174.900 -0.042 0.000 1.018 16 G CA 0.614 45.677 45.100 -0.061 0.000 0.855 16 G HN 2.120 nan 8.290 nan 0.000 0.507 17 G N -2.126 106.656 108.800 -0.029 0.000 2.184 17 G HA2 -0.272 3.698 3.960 0.016 0.000 0.264 17 G HA3 -0.272 3.698 3.960 0.016 0.000 0.264 17 G C 0.243 175.131 174.900 -0.020 0.000 0.975 17 G CA 1.166 46.253 45.100 -0.021 0.000 0.642 17 G HN 1.153 nan 8.290 nan 0.000 0.536 18 Q N -0.569 119.216 119.800 -0.024 0.000 2.309 18 Q HA 0.692 5.042 4.340 0.016 0.000 0.264 18 Q C 0.079 176.068 176.000 -0.017 0.000 1.008 18 Q CA -0.798 54.991 55.803 -0.022 0.000 0.853 18 Q CB 1.903 30.623 28.738 -0.029 0.000 1.314 18 Q HN 0.329 nan 8.270 nan 0.000 0.448 19 L N 2.337 123.552 121.223 -0.013 0.000 2.326 19 L HA 0.458 4.807 4.340 0.016 0.000 0.278 19 L C -0.079 176.784 176.870 -0.010 0.000 1.092 19 L CA -0.031 54.804 54.840 -0.009 0.000 0.810 19 L CB 0.562 42.617 42.059 -0.006 0.000 1.153 19 L HN 0.419 nan 8.230 nan 0.000 0.439 20 K N 2.051 122.446 120.400 -0.009 0.000 2.512 20 K HA 0.386 4.715 4.320 0.016 0.000 0.263 20 K C -1.267 175.330 176.600 -0.005 0.000 0.966 20 K CA -0.892 55.389 56.287 -0.010 0.000 0.851 20 K CB 2.818 35.309 32.500 -0.014 0.000 1.395 20 K HN 0.468 nan 8.250 nan 0.000 0.440 21 E N 0.919 121.116 120.200 -0.005 0.000 2.231 21 E HA 0.592 4.951 4.350 0.016 0.000 0.277 21 E C -1.560 175.038 176.600 -0.004 0.000 0.999 21 E CA -0.582 55.817 56.400 -0.002 0.000 0.827 21 E CB 1.408 31.107 29.700 -0.001 0.000 1.101 21 E HN 0.619 nan 8.360 nan 0.000 0.393 22 A N 3.737 126.555 122.820 -0.003 0.000 2.572 22 A HA 0.484 4.814 4.320 0.016 0.000 0.295 22 A C -1.780 175.801 177.584 -0.005 0.000 1.072 22 A CA -0.787 51.247 52.037 -0.005 0.000 0.691 22 A CB 1.333 20.329 19.000 -0.006 0.000 1.291 22 A HN 0.563 nan 8.150 nan 0.000 0.404 23 L N 1.625 122.843 121.223 -0.008 0.000 2.276 23 L HA 0.536 4.886 4.340 0.016 0.000 0.286 23 L C -0.644 176.218 176.870 -0.014 0.000 1.061 23 L CA -0.219 54.615 54.840 -0.010 0.000 0.807 23 L CB 0.574 42.626 42.059 -0.012 0.000 1.177 23 L HN 0.575 nan 8.230 nan 0.000 0.429 24 L N 5.182 126.396 121.223 -0.016 0.000 2.385 24 L HA 0.249 4.599 4.340 0.016 0.000 0.281 24 L C -0.371 176.485 176.870 -0.023 0.000 1.106 24 L CA 0.055 54.882 54.840 -0.021 0.000 0.856 24 L CB 0.175 42.219 42.059 -0.025 0.000 1.186 24 L HN 0.595 nan 8.230 nan 0.000 0.453 25 D N 1.955 122.342 120.400 -0.022 0.000 2.408 25 D HA 0.096 4.746 4.640 0.016 0.000 0.261 25 D C 1.198 177.484 176.300 -0.023 0.000 1.190 25 D CA -0.369 53.617 54.000 -0.024 0.000 0.910 25 D CB 1.358 42.145 40.800 -0.022 0.000 1.097 25 D HN 0.574 nan 8.370 nan 0.000 0.522 26 T N -0.414 114.125 114.554 -0.025 0.000 3.007 26 T HA -0.001 4.358 4.350 0.016 0.000 0.270 26 T C 1.689 176.377 174.700 -0.021 0.000 1.107 26 T CA 0.762 62.849 62.100 -0.020 0.000 1.118 26 T CB 0.050 68.907 68.868 -0.019 0.000 0.889 26 T HN 0.285 nan 8.240 nan 0.000 0.506 27 G N 0.583 109.367 108.800 -0.026 0.000 2.985 27 G HA2 0.502 4.471 3.960 0.016 0.000 0.209 27 G HA3 0.502 4.471 3.960 0.016 0.000 0.209 27 G C 0.406 175.289 174.900 -0.027 0.000 1.165 27 G CA 0.012 45.095 45.100 -0.028 0.000 0.776 27 G HN 0.817 nan 8.290 nan 0.000 0.541 28 A N 0.435 123.241 122.820 -0.024 0.000 2.271 28 A HA 0.498 4.827 4.320 0.016 0.000 0.317 28 A C 0.778 178.353 177.584 -0.014 0.000 1.245 28 A CA -0.536 51.488 52.037 -0.022 0.000 0.857 28 A CB 0.796 19.784 19.000 -0.020 0.000 1.175 28 A HN 0.162 nan 8.150 nan 0.000 0.512 29 D N 1.250 121.644 120.400 -0.012 0.000 2.149 29 D HA -0.060 4.590 4.640 0.016 0.000 0.201 29 D C -0.175 176.127 176.300 0.002 0.000 0.972 29 D CA 1.257 55.255 54.000 -0.003 0.000 0.835 29 D CB 0.421 41.221 40.800 0.000 0.000 0.966 29 D HN 0.596 nan 8.370 nan 0.000 0.476 30 D N -0.032 120.370 120.400 0.003 0.000 2.450 30 D HA 0.225 4.875 4.640 0.016 0.000 0.238 30 D C -0.584 175.721 176.300 0.008 0.000 1.020 30 D CA -0.292 53.715 54.000 0.011 0.000 1.010 30 D CB 2.384 43.196 40.800 0.021 0.000 1.342 30 D HN -0.254 nan 8.370 nan 0.000 0.530 31 T N 0.722 115.285 114.554 0.014 0.000 2.743 31 T HA 0.402 4.761 4.350 0.016 0.000 0.293 31 T C -0.122 174.588 174.700 0.017 0.000 0.945 31 T CA -0.406 61.701 62.100 0.012 0.000 1.030 31 T CB 0.739 69.615 68.868 0.014 0.000 0.912 31 T HN 0.032 nan 8.240 nan 0.000 0.483 32 V N 5.576 125.494 119.914 0.007 0.000 2.483 32 V HA 0.511 4.641 4.120 0.016 0.000 0.297 32 V C -0.559 175.535 176.094 -0.001 0.000 1.027 32 V CA -0.944 61.361 62.300 0.008 0.000 0.855 32 V CB 1.571 33.395 31.823 0.001 0.000 0.995 32 V HN 0.711 nan 8.190 nan 0.000 0.424 33 I N 3.426 123.995 120.570 -0.002 0.000 2.569 33 I HA 0.435 4.614 4.170 0.016 0.000 0.296 33 I C 0.638 176.744 176.117 -0.018 0.000 1.028 33 I CA -0.658 60.634 61.300 -0.014 0.000 1.082 33 I CB 2.135 40.121 38.000 -0.023 0.000 1.264 33 I HN 0.892 nan 8.210 nan 0.000 0.429 34 E N 4.616 124.803 120.200 -0.021 0.000 2.442 34 E HA 0.013 4.373 4.350 0.016 0.000 0.260 34 E C -0.527 176.053 176.600 -0.034 0.000 1.148 34 E CA -0.467 55.919 56.400 -0.024 0.000 0.976 34 E CB 0.628 30.316 29.700 -0.021 0.000 0.967 34 E HN 0.332 nan 8.360 nan 0.000 0.454 35 E N 1.282 121.462 120.200 -0.035 0.000 2.465 35 E HA 0.028 4.387 4.350 0.016 0.000 0.260 35 E C 0.129 176.698 176.600 -0.052 0.000 0.980 35 E CA 0.752 57.124 56.400 -0.045 0.000 0.927 35 E CB 0.277 29.952 29.700 -0.041 0.000 0.934 35 E HN 0.518 nan 8.360 nan 0.000 0.459 36 M N -0.707 118.850 119.600 -0.071 0.000 2.790 36 M HA 0.397 4.887 4.480 0.016 0.000 0.272 36 M C -0.971 175.260 176.300 -0.115 0.000 1.168 36 M CA -0.836 54.413 55.300 -0.084 0.000 0.829 36 M CB 1.707 34.253 32.600 -0.090 0.000 1.675 36 M HN -0.004 nan 8.290 nan 0.000 0.505 37 S N 1.287 116.923 115.700 -0.107 0.000 2.578 37 S HA 0.855 5.334 4.470 0.016 0.000 0.283 37 S C -0.822 173.648 174.600 -0.217 0.000 1.195 37 S CA -0.713 57.412 58.200 -0.124 0.000 1.050 37 S CB 0.963 64.132 63.200 -0.050 0.000 1.012 37 S HN 0.519 nan 8.310 nan 0.000 0.511 38 L N 3.476 124.480 121.223 -0.364 0.000 2.388 38 L HA 0.569 4.919 4.340 0.016 0.000 0.264 38 L C -2.254 174.510 176.870 -0.177 0.000 0.998 38 L CA -2.130 52.445 54.840 -0.443 0.000 0.817 38 L CB 2.213 43.693 42.059 -0.965 0.000 1.338 38 L HN 0.436 nan 8.230 nan 0.000 0.414 39 P HA 0.493 nan 4.420 nan 0.000 0.279 39 P C -0.026 177.391 177.300 0.195 0.000 1.252 39 P CA 0.128 63.276 63.100 0.080 0.000 0.811 39 P CB 1.363 33.090 31.700 0.044 0.000 1.035 40 G N 0.642 109.571 108.800 0.214 0.000 2.627 40 G HA2 -0.134 3.835 3.960 0.016 0.000 0.214 40 G HA3 -0.134 3.835 3.960 0.016 0.000 0.214 40 G C -0.710 174.361 174.900 0.285 0.000 1.331 40 G CA -0.850 44.380 45.100 0.216 0.000 0.891 40 G HN 0.680 nan 8.290 nan 0.000 0.539 41 R N -0.189 120.408 120.500 0.161 0.000 2.615 41 R HA 0.553 4.903 4.340 0.016 0.000 0.270 41 R C 0.240 176.561 176.300 0.035 0.000 1.081 41 R CA 0.513 56.630 56.100 0.028 0.000 1.154 41 R CB 0.825 31.094 30.300 -0.052 0.000 1.063 41 R HN 0.811 nan 8.270 nan 0.000 0.519 42 W N 0.254 121.416 121.300 -0.231 0.000 3.075 42 W HA 0.491 5.160 4.660 0.015 0.000 0.334 42 W C -1.553 174.815 176.519 -0.252 0.000 1.243 42 W CA -1.038 56.034 57.345 -0.456 0.000 1.170 42 W CB 0.844 29.679 29.460 -1.042 0.000 1.452 42 W HN 0.507 nan 8.180 nan 0.000 0.572 43 K N 1.118 121.575 120.400 0.096 0.000 2.477 43 K HA 0.613 4.943 4.320 0.016 0.000 0.255 43 K C -2.966 173.801 176.600 0.278 0.000 0.952 43 K CA -1.816 54.501 56.287 0.049 0.000 0.826 43 K CB 2.743 35.222 32.500 -0.036 0.000 1.331 43 K HN 0.008 nan 8.250 nan 0.000 0.437 44 P HA 0.171 nan 4.420 nan 0.000 0.274 44 P C -1.296 176.074 177.300 0.117 0.000 1.231 44 P CA -0.284 62.952 63.100 0.227 0.000 0.790 44 P CB 1.026 32.850 31.700 0.206 0.000 0.951 45 K N 1.347 121.805 120.400 0.097 0.000 2.551 45 K HA 0.515 4.844 4.320 0.016 0.000 0.269 45 K C -1.175 175.479 176.600 0.090 0.000 0.949 45 K CA -0.740 55.596 56.287 0.081 0.000 0.849 45 K CB 1.585 34.132 32.500 0.077 0.000 1.411 45 K HN 0.318 nan 8.250 nan 0.000 0.432 46 M N 4.834 124.500 119.600 0.110 0.000 2.294 46 M HA 0.441 4.930 4.480 0.016 0.000 0.335 46 M C -0.380 176.090 176.300 0.283 0.000 1.079 46 M CA -0.744 54.668 55.300 0.186 0.000 0.982 46 M CB 0.966 33.644 32.600 0.129 0.000 1.651 46 M HN 0.597 nan 8.290 nan 0.000 0.437 47 I N -0.400 120.328 120.570 0.264 0.000 2.608 47 I HA 0.955 5.135 4.170 0.016 0.000 0.295 47 I C -0.096 175.914 176.117 -0.178 0.000 1.049 47 I CA -0.819 60.549 61.300 0.112 0.000 1.063 47 I CB 2.313 40.331 38.000 0.029 0.000 1.248 47 I HN 0.653 nan 8.210 nan 0.000 0.424 48 G N 2.923 111.339 108.800 -0.640 0.000 2.478 48 G HA2 0.711 4.681 3.960 0.016 0.000 0.317 48 G HA3 0.711 4.681 3.960 0.016 0.000 0.317 48 G C -0.535 174.015 174.900 -0.583 0.000 1.259 48 G CA -0.541 43.775 45.100 -1.307 0.000 0.933 48 G HN 1.077 nan 8.290 nan 0.000 0.478 49 G N 0.531 109.086 108.800 -0.409 0.000 3.243 49 G HA2 0.550 4.520 3.960 0.016 0.000 0.248 49 G HA3 0.550 4.520 3.960 0.016 0.000 0.248 49 G C -0.430 174.368 174.900 -0.170 0.000 1.267 49 G CA -1.058 43.909 45.100 -0.222 0.000 0.906 49 G HN 0.683 nan 8.290 nan 0.000 0.592 50 I N 1.292 121.799 120.570 -0.104 0.000 2.618 50 I HA 0.291 4.471 4.170 0.016 0.000 0.284 50 I C 1.548 177.630 176.117 -0.059 0.000 1.146 50 I CA 1.875 63.134 61.300 -0.069 0.000 1.425 50 I CB 0.912 38.883 38.000 -0.049 0.000 1.383 50 I HN 1.012 nan 8.210 nan 0.000 0.562 51 G N 3.646 112.423 108.800 -0.039 0.000 2.225 51 G HA2 -0.063 3.906 3.960 0.016 0.000 0.254 51 G HA3 -0.063 3.906 3.960 0.016 0.000 0.254 51 G C 0.543 175.437 174.900 -0.011 0.000 0.988 51 G CA -0.080 45.008 45.100 -0.020 0.000 0.625 51 G HN 1.573 nan 8.290 nan 0.000 0.527 52 G N -1.447 107.322 108.800 -0.052 0.000 2.352 52 G HA2 0.369 4.338 3.960 0.016 0.000 0.324 52 G HA3 0.369 4.338 3.960 0.016 0.000 0.324 52 G C -0.481 174.353 174.900 -0.110 0.000 1.249 52 G CA -0.180 44.922 45.100 0.004 0.000 1.053 52 G HN 1.088 nan 8.290 nan 0.000 0.492 53 F N 0.809 120.760 119.950 0.002 0.000 2.432 53 F HA 0.789 5.325 4.527 0.017 0.000 0.329 53 F C 1.119 176.921 175.800 0.002 0.000 1.076 53 F CA -0.231 57.771 58.000 0.003 0.000 1.018 53 F CB 1.679 40.682 39.000 0.005 0.000 1.201 53 F HN 0.619 nan 8.300 nan 0.000 0.489 54 I N -0.624 120.049 120.570 0.171 0.000 2.689 54 I HA 0.543 4.722 4.170 0.016 0.000 0.299 54 I C -1.024 175.164 176.117 0.118 0.000 1.059 54 I CA -1.148 60.216 61.300 0.106 0.000 1.055 54 I CB 2.112 40.139 38.000 0.046 0.000 1.243 54 I HN 0.441 nan 8.210 nan 0.000 0.425 55 K N 4.397 124.845 120.400 0.080 0.000 2.234 55 K HA 0.617 4.946 4.320 0.016 0.000 0.282 55 K C -0.717 175.903 176.600 0.034 0.000 1.039 55 K CA -0.536 55.789 56.287 0.062 0.000 0.928 55 K CB 1.334 33.862 32.500 0.046 0.000 1.039 55 K HN 0.668 nan 8.250 nan 0.000 0.470 56 V N 0.820 120.755 119.914 0.035 0.000 3.141 56 V HA 0.617 4.747 4.120 0.016 0.000 0.312 56 V C -0.917 175.170 176.094 -0.011 0.000 1.157 56 V CA -1.269 61.036 62.300 0.008 0.000 1.041 56 V CB 1.800 33.641 31.823 0.029 0.000 1.071 56 V HN 0.751 nan 8.190 nan 0.000 0.441 57 R N 1.519 121.974 120.500 -0.075 0.000 2.294 57 R HA 0.469 4.818 4.340 0.016 0.000 0.319 57 R C -0.616 175.664 176.300 -0.035 0.000 0.984 57 R CA -0.424 55.581 56.100 -0.159 0.000 0.861 57 R CB 1.707 31.637 30.300 -0.617 0.000 1.104 57 R HN 0.885 nan 8.270 nan 0.000 0.451 58 Q N 3.500 123.305 119.800 0.008 0.000 2.331 58 Q HA 0.190 4.539 4.340 0.016 0.000 0.257 58 Q C -1.442 174.546 176.000 -0.020 0.000 0.957 58 Q CA -0.394 55.438 55.803 0.048 0.000 0.923 58 Q CB 0.678 29.455 28.738 0.066 0.000 1.212 58 Q HN 0.508 nan 8.270 nan 0.000 0.443 59 Y N 2.493 122.864 120.300 0.119 0.000 2.335 59 Y HA 0.322 4.881 4.550 0.016 0.000 0.338 59 Y C -0.179 175.768 175.900 0.078 0.000 0.977 59 Y CA -0.793 57.379 58.100 0.120 0.000 1.114 59 Y CB 1.489 40.004 38.460 0.092 0.000 1.182 59 Y HN 0.586 nan 8.280 nan 0.000 0.463 60 D N 2.013 122.534 120.400 0.202 0.000 2.326 60 D HA 0.206 4.855 4.640 0.016 0.000 0.251 60 D C -0.406 175.963 176.300 0.116 0.000 1.023 60 D CA -0.447 53.629 54.000 0.127 0.000 0.966 60 D CB 1.283 42.132 40.800 0.083 0.000 1.156 60 D HN 0.579 nan 8.370 nan 0.000 0.494 61 Q N -0.182 119.666 119.800 0.080 0.000 2.452 61 Q HA -0.160 4.189 4.340 0.016 0.000 0.318 61 Q C -0.665 175.372 176.000 0.062 0.000 1.386 61 Q CA 0.384 56.224 55.803 0.062 0.000 0.872 61 Q CB -0.810 27.962 28.738 0.056 0.000 1.151 61 Q HN 0.341 nan 8.270 nan 0.000 0.417 62 I N 1.274 121.881 120.570 0.061 0.000 2.336 62 I HA 0.344 4.524 4.170 0.016 0.000 0.292 62 I C 0.804 176.935 176.117 0.024 0.000 0.991 62 I CA -0.601 60.722 61.300 0.039 0.000 1.227 62 I CB 1.114 39.134 38.000 0.034 0.000 1.366 62 I HN 0.184 nan 8.210 nan 0.000 0.466 63 I N 7.037 127.616 120.570 0.015 0.000 2.474 63 I HA 0.364 4.543 4.170 0.016 0.000 0.287 63 I C 0.110 176.230 176.117 0.006 0.000 1.048 63 I CA -0.089 61.219 61.300 0.013 0.000 1.383 63 I CB 1.398 39.405 38.000 0.012 0.000 1.412 63 I HN 0.464 nan 8.210 nan 0.000 0.531 64 I N 4.921 125.498 120.570 0.011 0.000 2.865 64 I HA 0.377 4.556 4.170 0.016 0.000 0.302 64 I C -1.042 175.087 176.117 0.019 0.000 1.140 64 I CA -0.473 60.832 61.300 0.009 0.000 1.021 64 I CB 2.317 40.322 38.000 0.008 0.000 1.233 64 I HN 0.566 nan 8.210 nan 0.000 0.427 65 E N 6.607 126.819 120.200 0.019 0.000 2.165 65 E HA 0.504 4.863 4.350 0.016 0.000 0.266 65 E C -1.372 175.252 176.600 0.040 0.000 0.889 65 E CA -0.572 55.848 56.400 0.033 0.000 0.756 65 E CB 2.337 32.050 29.700 0.022 0.000 1.131 65 E HN 0.394 nan 8.360 nan 0.000 0.411 66 I N 2.086 122.696 120.570 0.066 0.000 2.410 66 I HA 0.258 4.438 4.170 0.016 0.000 0.286 66 I C 0.415 176.593 176.117 0.102 0.000 1.009 66 I CA -0.372 60.961 61.300 0.056 0.000 1.111 66 I CB 1.723 39.740 38.000 0.028 0.000 1.262 66 I HN 0.705 nan 8.210 nan 0.000 0.443 67 A N 4.801 127.671 122.820 0.083 0.000 2.748 67 A HA -0.106 4.223 4.320 0.016 0.000 0.297 67 A C 1.514 179.206 177.584 0.180 0.000 1.508 67 A CA 1.152 53.256 52.037 0.112 0.000 0.799 67 A CB -1.816 17.244 19.000 0.099 0.000 1.011 67 A HN 1.826 nan 8.150 nan 0.000 0.500 68 G N -2.779 106.085 108.800 0.105 0.000 2.217 68 G HA2 -0.216 3.753 3.960 0.016 0.000 0.246 68 G HA3 -0.216 3.753 3.960 0.016 0.000 0.246 68 G C -0.084 174.796 174.900 -0.034 0.000 0.990 68 G CA 0.827 45.942 45.100 0.024 0.000 0.627 68 G HN 1.635 nan 8.290 nan 0.000 0.522 69 H N 0.637 119.708 119.070 0.001 0.000 2.488 69 H HA 0.589 5.147 4.556 0.003 0.000 0.322 69 H C 0.352 175.681 175.328 0.001 0.000 1.078 69 H CA -0.274 55.775 56.048 0.002 0.000 1.260 69 H CB 1.414 31.177 29.762 0.002 0.000 1.425 69 H HN 0.217 nan 8.280 nan 0.000 0.471 70 K N 2.503 122.955 120.400 0.086 0.000 2.174 70 K HA 0.702 5.032 4.320 0.016 0.000 0.275 70 K C -0.875 175.761 176.600 0.059 0.000 1.015 70 K CA -0.394 55.926 56.287 0.055 0.000 0.933 70 K CB 0.694 33.209 32.500 0.026 0.000 1.025 70 K HN 0.740 nan 8.250 nan 0.000 0.463 71 A N 3.953 126.799 122.820 0.043 0.000 2.568 71 A HA 0.683 5.013 4.320 0.016 0.000 0.291 71 A C -1.664 175.936 177.584 0.028 0.000 1.159 71 A CA -0.866 51.193 52.037 0.036 0.000 0.679 71 A CB 1.149 20.169 19.000 0.035 0.000 1.285 71 A HN 0.757 nan 8.150 nan 0.000 0.428 72 I N -0.674 119.912 120.570 0.026 0.000 2.722 72 I HA 0.728 4.907 4.170 0.016 0.000 0.295 72 I C -0.035 176.099 176.117 0.028 0.000 1.161 72 I CA 0.236 61.552 61.300 0.027 0.000 1.032 72 I CB 2.194 40.210 38.000 0.026 0.000 1.244 72 I HN 1.395 nan 8.210 nan 0.000 0.421 73 G N 3.408 112.228 108.800 0.034 0.000 2.341 73 G HA2 0.249 4.218 3.960 0.016 0.000 0.299 73 G HA3 0.249 4.218 3.960 0.016 0.000 0.299 73 G C -1.400 173.531 174.900 0.052 0.000 1.274 73 G CA -0.559 44.564 45.100 0.038 0.000 0.853 73 G HN 0.465 nan 8.290 nan 0.000 0.493 74 T N 0.233 114.821 114.554 0.056 0.000 2.884 74 T HA 0.522 4.881 4.350 0.016 0.000 0.298 74 T C -0.147 174.599 174.700 0.077 0.000 0.998 74 T CA 0.029 62.175 62.100 0.077 0.000 1.124 74 T CB 1.290 70.199 68.868 0.069 0.000 0.931 74 T HN 0.594 nan 8.240 nan 0.000 0.531 75 V N 4.913 124.893 119.914 0.110 0.000 2.588 75 V HA 0.442 4.572 4.120 0.016 0.000 0.304 75 V C -0.249 175.934 176.094 0.149 0.000 1.042 75 V CA -0.901 61.457 62.300 0.096 0.000 0.877 75 V CB 1.689 33.547 31.823 0.058 0.000 0.996 75 V HN 0.703 nan 8.190 nan 0.000 0.425 76 L N 4.910 126.193 121.223 0.101 0.000 2.309 76 L HA 0.694 5.044 4.340 0.016 0.000 0.282 76 L C -0.661 176.258 176.870 0.082 0.000 1.036 76 L CA -0.770 54.132 54.840 0.103 0.000 0.806 76 L CB 1.780 43.877 42.059 0.063 0.000 1.220 76 L HN 0.332 nan 8.230 nan 0.000 0.429 77 V N 2.070 122.041 119.914 0.095 0.000 2.487 77 V HA 0.939 5.069 4.120 0.016 0.000 0.298 77 V C 0.342 176.435 176.094 -0.000 0.000 1.028 77 V CA -0.207 62.119 62.300 0.044 0.000 0.860 77 V CB 1.313 33.175 31.823 0.066 0.000 0.991 77 V HN 1.030 nan 8.190 nan 0.000 0.427 78 G N 5.285 114.077 108.800 -0.013 0.000 2.325 78 G HA2 0.404 4.374 3.960 0.016 0.000 0.295 78 G HA3 0.404 4.374 3.960 0.016 0.000 0.295 78 G C -3.197 171.694 174.900 -0.015 0.000 1.274 78 G CA -0.480 44.607 45.100 -0.021 0.000 0.857 78 G HN 0.395 nan 8.290 nan 0.000 0.499 79 P HA 0.222 nan 4.420 nan 0.000 0.220 79 P C 0.058 177.354 177.300 -0.007 0.000 1.806 79 P CA 0.241 63.336 63.100 -0.009 0.000 0.976 79 P CB 0.106 31.803 31.700 -0.005 0.000 1.952 80 T N 2.274 116.822 114.554 -0.010 0.000 2.856 80 T HA 0.285 4.644 4.350 0.016 0.000 0.292 80 T C -1.189 173.503 174.700 -0.012 0.000 0.980 80 T CA -1.875 60.217 62.100 -0.012 0.000 1.091 80 T CB 0.622 69.482 68.868 -0.013 0.000 0.936 80 T HN 0.053 nan 8.240 nan 0.000 0.503 81 P HA 0.081 nan 4.420 nan 0.000 0.223 81 P C 0.009 177.302 177.300 -0.011 0.000 1.151 81 P CA 0.551 63.644 63.100 -0.011 0.000 0.787 81 P CB -0.145 31.548 31.700 -0.012 0.000 0.788 82 V N -3.816 116.090 119.914 -0.013 0.000 2.888 82 V HA 0.516 4.645 4.120 0.016 0.000 0.309 82 V C -0.799 175.288 176.094 -0.012 0.000 1.114 82 V CA -1.421 60.872 62.300 -0.012 0.000 0.940 82 V CB 1.873 33.689 31.823 -0.012 0.000 1.021 82 V HN -0.232 nan 8.190 nan 0.000 0.426 83 N N 3.232 121.925 118.700 -0.012 0.000 2.497 83 N HA 0.531 5.281 4.740 0.016 0.000 0.268 83 N C -0.709 174.794 175.510 -0.011 0.000 1.171 83 N CA 0.194 53.237 53.050 -0.012 0.000 0.948 83 N CB 1.353 39.833 38.487 -0.012 0.000 1.069 83 N HN 0.769 nan 8.380 nan 0.000 0.460 84 I N 2.977 123.541 120.570 -0.011 0.000 2.418 84 I HA 0.279 4.458 4.170 0.016 0.000 0.287 84 I C -0.284 175.828 176.117 -0.009 0.000 1.008 84 I CA -0.750 60.544 61.300 -0.011 0.000 1.104 84 I CB 1.687 39.679 38.000 -0.013 0.000 1.264 84 I HN 0.155 nan 8.210 nan 0.000 0.438 85 I N 5.594 126.158 120.570 -0.010 0.000 2.297 85 I HA 0.341 4.521 4.170 0.016 0.000 0.291 85 I C 0.900 177.011 176.117 -0.011 0.000 1.033 85 I CA 0.101 61.396 61.300 -0.009 0.000 1.253 85 I CB 0.455 38.448 38.000 -0.011 0.000 1.396 85 I HN 0.620 nan 8.210 nan 0.000 0.476 86 G N 5.758 114.554 108.800 -0.007 0.000 2.537 86 G HA2 0.368 4.338 3.960 0.016 0.000 0.297 86 G HA3 0.368 4.338 3.960 0.016 0.000 0.297 86 G C 0.908 175.805 174.900 -0.006 0.000 1.310 86 G CA -0.533 44.562 45.100 -0.008 0.000 1.027 86 G HN 0.562 nan 8.290 nan 0.000 0.505 87 R N 0.131 120.628 120.500 -0.006 0.000 2.127 87 R HA -0.141 4.209 4.340 0.016 0.000 0.238 87 R C 2.379 178.678 176.300 -0.001 0.000 1.134 87 R CA 1.464 57.561 56.100 -0.005 0.000 0.975 87 R CB -0.185 30.113 30.300 -0.003 0.000 0.865 87 R HN 0.712 nan 8.270 nan 0.000 0.447 88 N N 1.143 119.845 118.700 0.004 0.000 2.272 88 N HA -0.190 4.559 4.740 0.016 0.000 0.185 88 N C 1.458 176.973 175.510 0.009 0.000 1.014 88 N CA 1.434 54.489 53.050 0.009 0.000 0.870 88 N CB -0.139 38.357 38.487 0.016 0.000 0.975 88 N HN 0.309 nan 8.380 nan 0.000 0.433 89 L N -0.354 120.871 121.223 0.005 0.000 2.537 89 L HA 0.246 4.595 4.340 0.016 0.000 0.224 89 L C 2.352 179.217 176.870 -0.009 0.000 1.065 89 L CA -0.077 54.765 54.840 0.003 0.000 0.860 89 L CB -0.038 42.025 42.059 0.006 0.000 1.086 89 L HN -0.043 nan 8.230 nan 0.000 0.482 90 L N 0.229 121.443 121.223 -0.015 0.000 2.079 90 L HA -0.207 4.142 4.340 0.016 0.000 0.210 90 L C 2.786 179.639 176.870 -0.029 0.000 1.081 90 L CA 2.005 56.827 54.840 -0.029 0.000 0.752 90 L CB -1.025 41.018 42.059 -0.027 0.000 0.896 90 L HN 0.455 nan 8.230 nan 0.000 0.433 91 T N -3.710 110.835 114.554 -0.016 0.000 2.833 91 T HA -0.196 4.163 4.350 0.016 0.000 0.269 91 T C 1.770 176.464 174.700 -0.010 0.000 1.054 91 T CA 0.820 62.913 62.100 -0.012 0.000 1.135 91 T CB -0.185 68.681 68.868 -0.003 0.000 0.869 91 T HN 0.262 nan 8.240 nan 0.000 0.466 92 Q N 1.071 120.867 119.800 -0.006 0.000 2.378 92 Q HA 0.233 4.582 4.340 0.016 0.000 0.205 92 Q C 2.278 178.282 176.000 0.007 0.000 0.954 92 Q CA 0.665 56.472 55.803 0.007 0.000 0.901 92 Q CB -0.273 28.474 28.738 0.015 0.000 0.981 92 Q HN 0.900 nan 8.270 nan 0.000 0.483 93 I N -4.179 116.372 120.570 -0.031 0.000 3.883 93 I HA 0.376 4.555 4.170 0.016 0.000 0.326 93 I C 0.743 176.790 176.117 -0.117 0.000 1.283 93 I CA 0.520 61.763 61.300 -0.096 0.000 1.161 93 I CB -0.009 37.852 38.000 -0.232 0.000 1.012 93 I HN 0.093 nan 8.210 nan 0.000 0.421 94 G N 1.947 110.714 108.800 -0.055 0.000 2.182 94 G HA2 -0.195 3.775 3.960 0.016 0.000 0.248 94 G HA3 -0.195 3.775 3.960 0.016 0.000 0.248 94 G C 0.291 175.157 174.900 -0.056 0.000 1.042 94 G CA 0.045 45.122 45.100 -0.039 0.000 0.775 94 G HN 0.939 nan 8.290 nan 0.000 0.501 95 A N 0.177 122.958 122.820 -0.066 0.000 2.363 95 A HA 0.852 5.182 4.320 0.016 0.000 0.270 95 A C 0.765 178.330 177.584 -0.032 0.000 1.121 95 A CA 0.977 52.979 52.037 -0.059 0.000 0.800 95 A CB 0.600 19.561 19.000 -0.065 0.000 1.052 95 A HN 1.876 nan 8.150 nan 0.000 0.493 96 T N 0.190 114.730 114.554 -0.024 0.000 2.906 96 T HA 0.658 5.017 4.350 0.016 0.000 0.295 96 T C -0.556 174.146 174.700 0.004 0.000 1.061 96 T CA -0.705 61.389 62.100 -0.010 0.000 1.000 96 T CB 0.869 69.729 68.868 -0.012 0.000 1.103 96 T HN 0.424 nan 8.240 nan 0.000 0.486 97 L N 2.411 123.650 121.223 0.027 0.000 2.289 97 L HA 0.529 4.879 4.340 0.016 0.000 0.285 97 L C 0.108 177.033 176.870 0.092 0.000 1.049 97 L CA -0.769 54.113 54.840 0.071 0.000 0.804 97 L CB 0.868 42.997 42.059 0.115 0.000 1.195 97 L HN 0.684 nan 8.230 nan 0.000 0.428 98 N N 4.089 122.861 118.700 0.120 0.000 2.295 98 N HA 0.648 5.398 4.740 0.016 0.000 0.293 98 N C -1.208 174.422 175.510 0.200 0.000 1.040 98 N CA -0.312 52.775 53.050 0.061 0.000 0.840 98 N CB 2.723 41.215 38.487 0.010 0.000 1.468 98 N HN 0.377 nan 8.380 nan 0.000 0.478 99 F N 0.000 119.930 119.950 -0.033 0.000 2.286 99 F HA 0.000 4.535 4.527 0.013 0.000 0.279 99 F CA 0.000 57.979 58.000 -0.035 0.000 1.383 99 F CB 0.000 38.974 39.000 -0.044 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574