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 2je4_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVIEEXNLPG KWKPKXIGGI DATA SEQUENCE GGFIKVRQYD QIPVEIXGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 0.000 177.300 177.300 -0.000 0.000 1.155 1 P CA 0.000 63.111 63.100 0.018 0.000 0.800 1 P CB 0.000 31.713 31.700 0.022 0.000 0.726 2 Q N 0.654 120.461 119.800 0.011 0.000 2.325 2 Q HA 0.684 5.030 4.340 0.011 0.000 0.262 2 Q C -1.036 174.973 176.000 0.016 0.000 0.968 2 Q CA -0.553 55.257 55.803 0.011 0.000 0.877 2 Q CB 0.794 29.545 28.738 0.021 0.000 1.253 2 Q HN 0.369 nan 8.270 nan 0.000 0.448 3 I N 3.806 124.379 120.570 0.005 0.000 2.389 3 I HA 0.294 4.471 4.170 0.011 0.000 0.288 3 I C 0.446 176.562 176.117 -0.002 0.000 0.999 3 I CA -0.736 60.569 61.300 0.007 0.000 1.129 3 I CB 1.882 39.878 38.000 -0.006 0.000 1.288 3 I HN 0.674 nan 8.210 nan 0.000 0.444 4 T N 3.458 118.025 114.554 0.021 0.000 2.788 4 T HA 0.509 4.866 4.350 0.011 0.000 0.280 4 T C 0.396 175.042 174.700 -0.089 0.000 0.984 4 T CA -0.543 61.543 62.100 -0.023 0.000 0.972 4 T CB 1.310 70.243 68.868 0.108 0.000 1.039 4 T HN 0.499 nan 8.240 nan 0.000 0.530 5 L N -0.519 120.524 121.223 -0.299 0.000 3.122 5 L HA 0.339 4.685 4.340 0.011 0.000 0.274 5 L C 1.063 177.751 176.870 -0.304 0.000 1.222 5 L CA -0.573 54.099 54.840 -0.280 0.000 1.028 5 L CB -0.103 41.776 42.059 -0.300 0.000 1.386 5 L HN 0.760 nan 8.230 nan 0.000 0.578 6 W N 1.198 122.487 121.300 -0.017 0.000 2.392 6 W HA -0.055 4.600 4.660 -0.009 0.000 0.279 6 W C 1.000 177.510 176.519 -0.016 0.000 1.225 6 W CA 0.405 57.740 57.345 -0.016 0.000 1.233 6 W CB 0.055 29.507 29.460 -0.012 0.000 1.122 6 W HN -0.002 nan 8.180 nan 0.000 0.561 7 K N -0.054 120.447 120.400 0.168 0.000 2.350 7 K HA 0.428 4.755 4.320 0.011 0.000 0.241 7 K C -0.132 176.488 176.600 0.032 0.000 0.994 7 K CA -1.185 55.157 56.287 0.091 0.000 0.839 7 K CB 1.437 33.988 32.500 0.086 0.000 1.244 7 K HN -0.330 nan 8.250 nan 0.000 0.443 8 R N 2.104 122.614 120.500 0.017 0.000 2.538 8 R HA 0.016 4.363 4.340 0.011 0.000 0.282 8 R C -1.965 174.333 176.300 -0.002 0.000 1.009 8 R CA -0.940 55.158 56.100 -0.003 0.000 1.063 8 R CB -0.139 30.159 30.300 -0.004 0.000 0.945 8 R HN 0.316 nan 8.270 nan 0.000 0.414 9 P HA 0.079 nan 4.420 nan 0.000 0.238 9 P C -0.723 176.571 177.300 -0.010 0.000 1.794 9 P CA 0.134 63.227 63.100 -0.012 0.000 1.088 9 P CB 0.134 31.818 31.700 -0.026 0.000 1.923 10 L N 3.010 124.231 121.223 -0.003 0.000 2.305 10 L HA 0.484 4.830 4.340 0.011 0.000 0.281 10 L C 0.908 177.778 176.870 0.001 0.000 1.085 10 L CA -0.735 54.103 54.840 -0.002 0.000 0.813 10 L CB 1.473 43.532 42.059 0.000 0.000 1.157 10 L HN 0.120 nan 8.230 nan 0.000 0.436 11 V N -0.710 119.204 119.914 -0.000 0.000 3.130 11 V HA 0.613 4.739 4.120 0.011 0.000 0.310 11 V C -0.126 175.971 176.094 0.004 0.000 1.158 11 V CA -0.662 61.641 62.300 0.004 0.000 1.029 11 V CB 1.949 33.774 31.823 0.005 0.000 1.057 11 V HN 0.629 nan 8.190 nan 0.000 0.436 12 T N 3.987 118.546 114.554 0.008 0.000 2.856 12 T HA 0.678 5.034 4.350 0.011 0.000 0.292 12 T C 0.011 174.716 174.700 0.009 0.000 0.980 12 T CA 0.113 62.216 62.100 0.006 0.000 1.091 12 T CB 0.600 69.472 68.868 0.007 0.000 0.936 12 T HN 0.968 nan 8.240 nan 0.000 0.503 13 I N 0.131 120.703 120.570 0.003 0.000 2.846 13 I HA 0.776 4.953 4.170 0.011 0.000 0.307 13 I C -0.459 175.657 176.117 -0.002 0.000 1.053 13 I CA -1.456 59.846 61.300 0.003 0.000 1.050 13 I CB 2.196 40.195 38.000 -0.001 0.000 1.239 13 I HN 0.405 nan 8.210 nan 0.000 0.439 14 R N 4.740 125.239 120.500 -0.002 0.000 2.437 14 R HA 0.753 5.099 4.340 0.011 0.000 0.310 14 R C -1.820 174.471 176.300 -0.014 0.000 0.955 14 R CA -0.695 55.400 56.100 -0.008 0.000 0.851 14 R CB 1.851 32.148 30.300 -0.006 0.000 1.161 14 R HN 0.916 nan 8.270 nan 0.000 0.446 15 I N 3.257 123.812 120.570 -0.025 0.000 2.607 15 I HA 0.324 4.501 4.170 0.011 0.000 0.290 15 I C 0.390 176.479 176.117 -0.048 0.000 1.129 15 I CA 0.074 61.352 61.300 -0.038 0.000 1.042 15 I CB 1.964 39.935 38.000 -0.047 0.000 1.242 15 I HN 0.920 nan 8.210 nan 0.000 0.421 16 G N 4.591 113.361 108.800 -0.050 0.000 2.258 16 G HA2 -0.181 3.786 3.960 0.011 0.000 0.274 16 G HA3 -0.181 3.786 3.960 0.011 0.000 0.274 16 G C 1.058 175.936 174.900 -0.035 0.000 1.021 16 G CA 0.606 45.675 45.100 -0.051 0.000 0.798 16 G HN 2.039 nan 8.290 nan 0.000 0.507 17 G N -2.484 106.301 108.800 -0.025 0.000 2.205 17 G HA2 -0.237 3.729 3.960 0.011 0.000 0.261 17 G HA3 -0.237 3.729 3.960 0.011 0.000 0.261 17 G C 0.288 175.177 174.900 -0.019 0.000 0.980 17 G CA 1.136 46.225 45.100 -0.019 0.000 0.632 17 G HN 1.091 nan 8.290 nan 0.000 0.533 18 Q N -0.259 119.526 119.800 -0.024 0.000 2.257 18 Q HA 0.676 5.023 4.340 0.011 0.000 0.262 18 Q C 0.444 176.432 176.000 -0.020 0.000 0.997 18 Q CA -0.607 55.182 55.803 -0.022 0.000 0.873 18 Q CB 1.713 30.433 28.738 -0.029 0.000 1.312 18 Q HN 0.409 nan 8.270 nan 0.000 0.450 19 L N 1.802 123.016 121.223 -0.016 0.000 2.305 19 L HA 0.443 4.790 4.340 0.011 0.000 0.281 19 L C 0.322 177.183 176.870 -0.015 0.000 1.085 19 L CA -0.083 54.750 54.840 -0.012 0.000 0.813 19 L CB 0.556 42.610 42.059 -0.008 0.000 1.157 19 L HN 0.317 nan 8.230 nan 0.000 0.436 20 K N 2.203 122.594 120.400 -0.014 0.000 2.480 20 K HA 0.421 4.747 4.320 0.011 0.000 0.258 20 K C -1.202 175.391 176.600 -0.011 0.000 0.990 20 K CA -0.912 55.366 56.287 -0.016 0.000 0.857 20 K CB 2.797 35.284 32.500 -0.022 0.000 1.384 20 K HN 0.455 nan 8.250 nan 0.000 0.446 21 E N 0.780 120.973 120.200 -0.011 0.000 2.216 21 E HA 0.575 4.932 4.350 0.011 0.000 0.279 21 E C -1.556 175.038 176.600 -0.011 0.000 0.997 21 E CA -0.578 55.817 56.400 -0.008 0.000 0.817 21 E CB 1.434 31.130 29.700 -0.007 0.000 1.096 21 E HN 0.632 nan 8.360 nan 0.000 0.393 22 A N 3.734 126.548 122.820 -0.009 0.000 2.572 22 A HA 0.477 4.803 4.320 0.011 0.000 0.295 22 A C -1.846 175.731 177.584 -0.012 0.000 1.072 22 A CA -0.777 51.253 52.037 -0.012 0.000 0.691 22 A CB 1.321 20.313 19.000 -0.013 0.000 1.291 22 A HN 0.554 nan 8.150 nan 0.000 0.404 23 L N 1.655 122.869 121.223 -0.015 0.000 2.275 23 L HA 0.563 4.910 4.340 0.011 0.000 0.288 23 L C -0.698 176.160 176.870 -0.020 0.000 1.046 23 L CA -0.253 54.576 54.840 -0.018 0.000 0.805 23 L CB 0.664 42.711 42.059 -0.020 0.000 1.193 23 L HN 0.579 nan 8.230 nan 0.000 0.426 24 L N 5.017 126.227 121.223 -0.022 0.000 2.385 24 L HA 0.269 4.615 4.340 0.011 0.000 0.281 24 L C -0.459 176.393 176.870 -0.029 0.000 1.106 24 L CA -0.006 54.819 54.840 -0.026 0.000 0.856 24 L CB 0.275 42.316 42.059 -0.030 0.000 1.186 24 L HN 0.602 nan 8.230 nan 0.000 0.453 25 D N 1.850 122.234 120.400 -0.027 0.000 2.420 25 D HA 0.102 4.749 4.640 0.011 0.000 0.255 25 D C 1.170 177.454 176.300 -0.027 0.000 1.185 25 D CA -0.408 53.574 54.000 -0.030 0.000 0.904 25 D CB 1.376 42.159 40.800 -0.029 0.000 1.102 25 D HN 0.575 nan 8.370 nan 0.000 0.534 26 T N -0.269 114.268 114.554 -0.029 0.000 2.962 26 T HA -0.010 4.346 4.350 0.011 0.000 0.270 26 T C 1.689 176.376 174.700 -0.022 0.000 1.088 26 T CA 0.800 62.887 62.100 -0.023 0.000 1.127 26 T CB -0.010 68.846 68.868 -0.021 0.000 0.883 26 T HN 0.302 nan 8.240 nan 0.000 0.493 27 G N 0.572 109.355 108.800 -0.029 0.000 3.088 27 G HA2 0.521 4.487 3.960 0.011 0.000 0.212 27 G HA3 0.521 4.487 3.960 0.011 0.000 0.212 27 G C 0.331 175.212 174.900 -0.031 0.000 1.173 27 G CA -0.001 45.081 45.100 -0.030 0.000 0.779 27 G HN 0.831 nan 8.290 nan 0.000 0.540 28 A N 0.179 122.983 122.820 -0.027 0.000 2.303 28 A HA 0.554 4.881 4.320 0.011 0.000 0.320 28 A C 0.589 178.163 177.584 -0.017 0.000 1.192 28 A CA -0.518 51.504 52.037 -0.026 0.000 0.821 28 A CB 1.066 20.050 19.000 -0.027 0.000 1.188 28 A HN 0.028 nan 8.150 nan 0.000 0.492 29 D N 0.786 121.178 120.400 -0.014 0.000 2.144 29 D HA -0.035 4.612 4.640 0.011 0.000 0.200 29 D C 0.030 176.331 176.300 0.001 0.000 0.978 29 D CA 1.596 55.594 54.000 -0.003 0.000 0.833 29 D CB 0.311 41.112 40.800 0.002 0.000 0.961 29 D HN 0.604 nan 8.370 nan 0.000 0.470 30 D N -0.935 119.465 120.400 -0.001 0.000 2.493 30 D HA 0.277 4.923 4.640 0.011 0.000 0.239 30 D C -0.582 175.719 176.300 0.001 0.000 1.049 30 D CA -0.315 53.689 54.000 0.007 0.000 1.008 30 D CB 2.067 42.875 40.800 0.013 0.000 1.398 30 D HN -0.261 nan 8.370 nan 0.000 0.513 31 T N 0.647 115.206 114.554 0.008 0.000 2.749 31 T HA 0.466 4.822 4.350 0.011 0.000 0.287 31 T C -0.285 174.418 174.700 0.006 0.000 0.970 31 T CA -0.472 61.631 62.100 0.004 0.000 0.980 31 T CB 0.893 69.766 68.868 0.008 0.000 0.924 31 T HN 0.030 nan 8.240 nan 0.000 0.456 32 V N 5.548 125.459 119.914 -0.005 0.000 2.525 32 V HA 0.519 4.646 4.120 0.011 0.000 0.299 32 V C -0.700 175.385 176.094 -0.015 0.000 1.034 32 V CA -0.942 61.354 62.300 -0.007 0.000 0.863 32 V CB 1.576 33.390 31.823 -0.015 0.000 0.999 32 V HN 0.711 nan 8.190 nan 0.000 0.423 33 I N 3.319 123.878 120.570 -0.019 0.000 2.646 33 I HA 0.442 4.618 4.170 0.011 0.000 0.299 33 I C 0.636 176.733 176.117 -0.035 0.000 1.036 33 I CA -0.765 60.517 61.300 -0.030 0.000 1.074 33 I CB 2.100 40.075 38.000 -0.041 0.000 1.258 33 I HN 0.885 nan 8.210 nan 0.000 0.430 34 E N 4.127 124.306 120.200 -0.035 0.000 2.442 34 E HA 0.047 4.403 4.350 0.011 0.000 0.260 34 E C -0.344 176.228 176.600 -0.047 0.000 1.148 34 E CA -0.384 55.994 56.400 -0.037 0.000 0.976 34 E CB 0.655 30.336 29.700 -0.032 0.000 0.967 34 E HN 0.495 nan 8.360 nan 0.000 0.454 38 L N 1.119 122.129 121.223 -0.355 0.000 2.333 38 L HA 0.717 5.063 4.340 0.011 0.000 0.263 38 L C -2.319 174.461 176.870 -0.150 0.000 1.014 38 L CA -1.880 52.704 54.840 -0.428 0.000 0.820 38 L CB 1.991 43.507 42.059 -0.906 0.000 1.352 38 L HN 0.318 nan 8.230 nan 0.000 0.421 39 P HA 0.342 nan 4.420 nan 0.000 0.268 39 P C 0.038 177.446 177.300 0.180 0.000 1.205 39 P CA 0.382 63.521 63.100 0.066 0.000 0.771 39 P CB 0.728 32.447 31.700 0.032 0.000 0.858 40 G N -0.207 108.719 108.800 0.210 0.000 2.582 40 G HA2 0.213 4.179 3.960 0.011 0.000 0.222 40 G HA3 0.213 4.179 3.960 0.011 0.000 0.222 40 G C -0.409 174.659 174.900 0.279 0.000 1.311 40 G CA -0.366 44.861 45.100 0.213 0.000 0.915 40 G HN 0.638 nan 8.290 nan 0.000 0.528 41 K N -0.096 120.404 120.400 0.166 0.000 2.326 41 K HA 0.637 4.963 4.320 0.011 0.000 0.275 41 K C 0.389 177.010 176.600 0.037 0.000 1.018 41 K CA 0.819 57.132 56.287 0.044 0.000 0.962 41 K CB 0.466 32.956 32.500 -0.017 0.000 0.953 41 K HN 1.901 nan 8.250 nan 0.000 0.475 42 W N 0.369 121.504 121.300 -0.275 0.000 3.062 42 W HA 0.661 5.329 4.660 0.013 0.000 0.336 42 W C -0.879 175.485 176.519 -0.257 0.000 1.224 42 W CA -1.033 56.025 57.345 -0.479 0.000 1.159 42 W CB 0.986 29.780 29.460 -1.111 0.000 1.454 42 W HN 0.762 nan 8.180 nan 0.000 0.569 43 K N 0.824 121.268 120.400 0.073 0.000 2.435 43 K HA 0.652 4.979 4.320 0.011 0.000 0.251 43 K C -3.012 173.754 176.600 0.276 0.000 0.954 43 K CA -1.958 54.333 56.287 0.006 0.000 0.820 43 K CB 2.381 34.853 32.500 -0.046 0.000 1.292 43 K HN -0.071 nan 8.250 nan 0.000 0.436 44 P HA 0.103 nan 4.420 nan 0.000 0.269 44 P C -1.123 176.256 177.300 0.133 0.000 1.209 44 P CA -0.210 63.039 63.100 0.250 0.000 0.776 44 P CB 0.720 32.525 31.700 0.175 0.000 0.876 48 G N 0.608 109.029 108.800 -0.633 0.000 2.498 48 G HA2 0.894 4.861 3.960 0.011 0.000 0.312 48 G HA3 0.894 4.861 3.960 0.011 0.000 0.312 48 G C -0.719 173.858 174.900 -0.538 0.000 1.230 48 G CA -0.447 43.940 45.100 -1.189 0.000 0.968 48 G HN 1.292 nan 8.290 nan 0.000 0.481 49 G N -0.941 107.592 108.800 -0.445 0.000 2.753 49 G HA2 0.387 4.353 3.960 0.011 0.000 0.303 49 G HA3 0.387 4.353 3.960 0.011 0.000 0.303 49 G C 0.577 175.373 174.900 -0.174 0.000 1.242 49 G CA -0.422 44.536 45.100 -0.236 0.000 0.810 49 G HN 0.574 nan 8.290 nan 0.000 0.515 50 I N 0.714 121.219 120.570 -0.108 0.000 2.361 50 I HA -0.014 4.163 4.170 0.011 0.000 0.251 50 I C 2.490 178.572 176.117 -0.058 0.000 1.133 50 I CA 1.943 63.200 61.300 -0.072 0.000 1.413 50 I CB 0.142 38.112 38.000 -0.050 0.000 1.073 50 I HN 0.526 nan 8.210 nan 0.000 0.424 51 G N -0.598 108.165 108.800 -0.061 0.000 2.777 51 G HA2 0.434 4.401 3.960 0.011 0.000 0.211 51 G HA3 0.434 4.401 3.960 0.011 0.000 0.211 51 G C 0.635 175.524 174.900 -0.019 0.000 1.149 51 G CA 0.585 45.665 45.100 -0.034 0.000 0.785 51 G HN 0.620 nan 8.290 nan 0.000 0.536 52 G N -1.077 107.693 108.800 -0.051 0.000 2.278 52 G HA2 0.210 4.176 3.960 0.011 0.000 0.265 52 G HA3 0.210 4.176 3.960 0.011 0.000 0.265 52 G C -1.327 173.498 174.900 -0.125 0.000 1.329 52 G CA -1.059 44.050 45.100 0.015 0.000 1.017 52 G HN 0.122 nan 8.290 nan 0.000 0.472 53 F N 0.936 120.887 119.950 0.001 0.000 2.458 53 F HA 0.815 5.350 4.527 0.014 0.000 0.330 53 F C 1.016 176.818 175.800 0.002 0.000 1.082 53 F CA -0.416 57.586 58.000 0.003 0.000 0.995 53 F CB 1.788 40.791 39.000 0.005 0.000 1.170 53 F HN 0.617 nan 8.300 nan 0.000 0.478 54 I N -1.101 119.555 120.570 0.143 0.000 2.934 54 I HA 0.597 4.773 4.170 0.011 0.000 0.306 54 I C -1.362 174.818 176.117 0.105 0.000 1.110 54 I CA -1.250 60.104 61.300 0.091 0.000 1.019 54 I CB 2.327 40.344 38.000 0.028 0.000 1.227 54 I HN 0.389 nan 8.210 nan 0.000 0.434 55 K N 3.345 123.788 120.400 0.072 0.000 2.205 55 K HA 0.622 4.948 4.320 0.011 0.000 0.279 55 K C -0.563 176.054 176.600 0.029 0.000 1.027 55 K CA -0.613 55.711 56.287 0.061 0.000 0.932 55 K CB 1.863 34.395 32.500 0.054 0.000 1.032 55 K HN 0.579 nan 8.250 nan 0.000 0.466 56 V N -0.398 119.532 119.914 0.027 0.000 3.130 56 V HA 0.562 4.689 4.120 0.011 0.000 0.310 56 V C -0.859 175.212 176.094 -0.038 0.000 1.158 56 V CA -1.384 60.907 62.300 -0.015 0.000 1.029 56 V CB 1.911 33.738 31.823 0.007 0.000 1.057 56 V HN 0.674 nan 8.190 nan 0.000 0.436 57 R N 1.567 121.974 120.500 -0.155 0.000 2.312 57 R HA 0.486 4.832 4.340 0.011 0.000 0.311 57 R C -0.572 175.690 176.300 -0.065 0.000 1.004 57 R CA -0.408 55.530 56.100 -0.271 0.000 0.902 57 R CB 1.547 31.304 30.300 -0.904 0.000 1.073 57 R HN 0.879 nan 8.270 nan 0.000 0.457 58 Q N 3.491 123.309 119.800 0.030 0.000 2.368 58 Q HA 0.196 4.543 4.340 0.011 0.000 0.256 58 Q C -1.462 174.545 176.000 0.013 0.000 0.980 58 Q CA -0.488 55.353 55.803 0.064 0.000 0.887 58 Q CB 0.710 29.497 28.738 0.080 0.000 1.221 58 Q HN 0.521 nan 8.270 nan 0.000 0.458 59 Y N 2.455 122.823 120.300 0.113 0.000 2.331 59 Y HA 0.305 4.862 4.550 0.011 0.000 0.338 59 Y C -0.117 175.828 175.900 0.076 0.000 0.992 59 Y CA -0.713 57.457 58.100 0.117 0.000 1.121 59 Y CB 1.360 39.870 38.460 0.083 0.000 1.184 59 Y HN 0.571 nan 8.280 nan 0.000 0.469 60 D N 2.704 123.227 120.400 0.205 0.000 2.277 60 D HA 0.168 4.814 4.640 0.011 0.000 0.250 60 D C -0.260 176.111 176.300 0.117 0.000 1.032 60 D CA -0.210 53.868 54.000 0.130 0.000 0.947 60 D CB 1.185 42.037 40.800 0.087 0.000 1.159 60 D HN 0.470 nan 8.370 nan 0.000 0.460 61 Q N 0.200 120.049 119.800 0.082 0.000 2.463 61 Q HA -0.159 4.188 4.340 0.011 0.000 0.299 61 Q C -0.636 175.400 176.000 0.060 0.000 1.353 61 Q CA 0.618 56.458 55.803 0.062 0.000 0.828 61 Q CB -1.220 27.551 28.738 0.054 0.000 1.157 61 Q HN 0.427 nan 8.270 nan 0.000 0.436 62 I N 1.323 121.928 120.570 0.058 0.000 2.315 62 I HA 0.273 4.449 4.170 0.011 0.000 0.291 62 I C -1.869 174.259 176.117 0.019 0.000 1.006 62 I CA -2.310 59.011 61.300 0.034 0.000 1.265 62 I CB 0.946 38.958 38.000 0.020 0.000 1.387 62 I HN -0.139 nan 8.210 nan 0.000 0.475 63 P HA 0.194 nan 4.420 nan 0.000 0.271 63 P C -0.763 176.538 177.300 0.001 0.000 1.220 63 P CA -0.038 63.067 63.100 0.008 0.000 0.768 63 P CB 0.792 32.496 31.700 0.006 0.000 0.848 64 V N 2.878 122.796 119.914 0.007 0.000 2.623 64 V HA 0.320 4.446 4.120 0.011 0.000 0.304 64 V C -0.092 176.011 176.094 0.016 0.000 1.054 64 V CA -0.637 61.666 62.300 0.005 0.000 0.882 64 V CB 1.984 33.809 31.823 0.004 0.000 1.002 64 V HN 0.469 nan 8.190 nan 0.000 0.424 65 E N 4.200 124.409 120.200 0.014 0.000 2.134 65 E HA 0.679 5.036 4.350 0.011 0.000 0.278 65 E C -1.209 175.413 176.600 0.036 0.000 0.959 65 E CA -0.361 56.056 56.400 0.027 0.000 0.783 65 E CB 1.301 31.011 29.700 0.016 0.000 1.095 65 E HN 0.629 nan 8.360 nan 0.000 0.399 69 H N 1.598 120.669 119.070 0.000 0.000 2.459 69 H HA 0.361 4.927 4.556 0.017 0.000 0.332 69 H C -0.353 174.976 175.328 0.000 0.000 1.094 69 H CA -0.450 55.599 56.048 0.001 0.000 1.224 69 H CB 1.641 31.404 29.762 0.002 0.000 1.449 69 H HN -0.045 nan 8.280 nan 0.000 0.484 70 K N 1.845 122.293 120.400 0.080 0.000 2.218 70 K HA 0.585 4.911 4.320 0.011 0.000 0.276 70 K C -0.262 176.372 176.600 0.056 0.000 1.022 70 K CA -0.492 55.824 56.287 0.048 0.000 0.946 70 K CB 1.827 34.338 32.500 0.019 0.000 1.000 70 K HN 0.639 nan 8.250 nan 0.000 0.468 71 A N 3.051 125.896 122.820 0.041 0.000 2.515 71 A HA 0.789 5.115 4.320 0.011 0.000 0.296 71 A C -0.982 176.617 177.584 0.025 0.000 1.094 71 A CA -0.843 51.215 52.037 0.033 0.000 0.718 71 A CB 1.175 20.194 19.000 0.031 0.000 1.307 71 A HN 0.653 nan 8.150 nan 0.000 0.408 72 I N 1.164 121.749 120.570 0.025 0.000 2.500 72 I HA 0.639 4.815 4.170 0.011 0.000 0.286 72 I C 0.383 176.517 176.117 0.029 0.000 1.063 72 I CA -0.101 61.214 61.300 0.025 0.000 1.062 72 I CB 2.046 40.060 38.000 0.024 0.000 1.223 72 I HN 1.016 nan 8.210 nan 0.000 0.435 73 G N 3.211 112.032 108.800 0.034 0.000 2.428 73 G HA2 0.323 4.289 3.960 0.011 0.000 0.305 73 G HA3 0.323 4.289 3.960 0.011 0.000 0.305 73 G C -1.208 173.723 174.900 0.052 0.000 1.260 73 G CA -0.479 44.645 45.100 0.040 0.000 0.853 73 G HN 0.276 nan 8.290 nan 0.000 0.480 74 T N 0.464 115.051 114.554 0.055 0.000 2.870 74 T HA 0.482 4.839 4.350 0.011 0.000 0.300 74 T C -0.148 174.595 174.700 0.072 0.000 0.989 74 T CA 0.119 62.264 62.100 0.075 0.000 1.139 74 T CB 1.189 70.097 68.868 0.067 0.000 0.920 74 T HN 0.554 nan 8.240 nan 0.000 0.537 75 V N 5.273 125.248 119.914 0.103 0.000 2.487 75 V HA 0.418 4.545 4.120 0.011 0.000 0.298 75 V C -0.136 176.041 176.094 0.138 0.000 1.028 75 V CA -0.885 61.465 62.300 0.084 0.000 0.860 75 V CB 1.539 33.385 31.823 0.037 0.000 0.991 75 V HN 0.716 nan 8.190 nan 0.000 0.427 76 L N 5.026 126.302 121.223 0.088 0.000 2.307 76 L HA 0.687 5.034 4.340 0.011 0.000 0.282 76 L C -0.614 176.290 176.870 0.057 0.000 1.051 76 L CA -0.775 54.117 54.840 0.085 0.000 0.804 76 L CB 1.814 43.902 42.059 0.048 0.000 1.197 76 L HN 0.333 nan 8.230 nan 0.000 0.431 77 V N 2.069 122.016 119.914 0.055 0.000 2.444 77 V HA 0.919 5.045 4.120 0.011 0.000 0.294 77 V C 0.321 176.387 176.094 -0.046 0.000 1.022 77 V CA -0.206 62.095 62.300 0.001 0.000 0.850 77 V CB 1.323 33.158 31.823 0.020 0.000 0.992 77 V HN 1.019 nan 8.190 nan 0.000 0.426 78 G N 5.241 114.015 108.800 -0.043 0.000 2.428 78 G HA2 0.444 4.410 3.960 0.011 0.000 0.304 78 G HA3 0.444 4.410 3.960 0.011 0.000 0.304 78 G C -3.139 171.741 174.900 -0.034 0.000 1.303 78 G CA -0.514 44.559 45.100 -0.046 0.000 0.825 78 G HN 0.377 nan 8.290 nan 0.000 0.484 79 P HA 0.184 nan 4.420 nan 0.000 0.226 79 P C 0.260 177.547 177.300 -0.021 0.000 1.783 79 P CA 0.279 63.366 63.100 -0.022 0.000 0.980 79 P CB -0.117 31.574 31.700 -0.015 0.000 1.967 80 T N 1.879 116.419 114.554 -0.024 0.000 2.913 80 T HA 0.242 4.599 4.350 0.011 0.000 0.297 80 T C -1.124 173.562 174.700 -0.024 0.000 1.029 80 T CA -1.466 60.618 62.100 -0.026 0.000 1.104 80 T CB 0.457 69.309 68.868 -0.027 0.000 0.964 80 T HN 0.048 nan 8.240 nan 0.000 0.532 81 P HA 0.143 nan 4.420 nan 0.000 0.221 81 P C -0.084 177.204 177.300 -0.020 0.000 1.150 81 P CA 0.340 63.428 63.100 -0.021 0.000 0.800 81 P CB 0.202 31.890 31.700 -0.021 0.000 0.787 82 V N -0.440 119.461 119.914 -0.022 0.000 2.971 82 V HA 0.370 4.496 4.120 0.011 0.000 0.309 82 V C -1.385 174.696 176.094 -0.022 0.000 1.130 82 V CA -1.158 61.130 62.300 -0.020 0.000 0.964 82 V CB 2.100 33.911 31.823 -0.019 0.000 1.029 82 V HN -0.197 nan 8.190 nan 0.000 0.427 83 N N 4.859 123.546 118.700 -0.021 0.000 2.483 83 N HA 0.402 5.148 4.740 0.011 0.000 0.264 83 N C -0.754 174.744 175.510 -0.020 0.000 1.197 83 N CA 0.469 53.506 53.050 -0.021 0.000 0.927 83 N CB 0.752 39.227 38.487 -0.021 0.000 1.065 83 N HN 0.609 nan 8.380 nan 0.000 0.461 84 I N 2.809 123.367 120.570 -0.020 0.000 2.447 84 I HA 0.269 4.446 4.170 0.011 0.000 0.287 84 I C -0.394 175.714 176.117 -0.016 0.000 1.023 84 I CA -0.647 60.641 61.300 -0.020 0.000 1.083 84 I CB 1.740 39.727 38.000 -0.023 0.000 1.245 84 I HN 0.169 nan 8.210 nan 0.000 0.434 85 I N 5.482 126.042 120.570 -0.016 0.000 2.297 85 I HA 0.384 4.560 4.170 0.011 0.000 0.291 85 I C 0.889 176.998 176.117 -0.014 0.000 1.033 85 I CA 0.080 61.372 61.300 -0.012 0.000 1.253 85 I CB 0.472 38.465 38.000 -0.012 0.000 1.396 85 I HN 0.646 nan 8.210 nan 0.000 0.476 86 G N 5.768 114.562 108.800 -0.010 0.000 2.557 86 G HA2 0.382 4.349 3.960 0.011 0.000 0.302 86 G HA3 0.382 4.349 3.960 0.011 0.000 0.302 86 G C 0.852 175.748 174.900 -0.007 0.000 1.311 86 G CA -0.533 44.561 45.100 -0.010 0.000 1.030 86 G HN 0.558 nan 8.290 nan 0.000 0.509 87 R N 0.114 120.611 120.500 -0.006 0.000 2.152 87 R HA -0.116 4.230 4.340 0.011 0.000 0.232 87 R C 2.386 178.687 176.300 0.002 0.000 1.117 87 R CA 1.276 57.373 56.100 -0.004 0.000 0.981 87 R CB -0.140 30.159 30.300 -0.002 0.000 0.870 87 R HN 0.699 nan 8.270 nan 0.000 0.451 88 N N 1.305 120.009 118.700 0.006 0.000 2.149 88 N HA -0.197 4.549 4.740 0.011 0.000 0.188 88 N C 1.522 177.039 175.510 0.012 0.000 1.019 88 N CA 1.505 54.562 53.050 0.012 0.000 0.857 88 N CB -0.265 38.232 38.487 0.017 0.000 0.997 88 N HN 0.297 nan 8.380 nan 0.000 0.426 89 L N -0.285 120.943 121.223 0.008 0.000 2.470 89 L HA 0.221 4.568 4.340 0.011 0.000 0.219 89 L C 2.432 179.303 176.870 0.002 0.000 1.071 89 L CA -0.002 54.843 54.840 0.009 0.000 0.850 89 L CB -0.159 41.906 42.059 0.010 0.000 1.040 89 L HN -0.014 nan 8.230 nan 0.000 0.475 90 L N 0.306 121.525 121.223 -0.006 0.000 2.083 90 L HA -0.185 4.161 4.340 0.011 0.000 0.209 90 L C 2.845 179.707 176.870 -0.014 0.000 1.083 90 L CA 1.955 56.785 54.840 -0.017 0.000 0.752 90 L CB -0.973 41.073 42.059 -0.020 0.000 0.899 90 L HN 0.446 nan 8.230 nan 0.000 0.433 91 T N -3.327 111.224 114.554 -0.005 0.000 2.788 91 T HA -0.235 4.122 4.350 0.011 0.000 0.268 91 T C 1.762 176.465 174.700 0.004 0.000 1.044 91 T CA 1.066 63.165 62.100 -0.001 0.000 1.139 91 T CB -0.306 68.564 68.868 0.003 0.000 0.867 91 T HN 0.388 nan 8.240 nan 0.000 0.454 92 Q N 0.989 120.795 119.800 0.010 0.000 2.119 92 Q HA 0.059 4.405 4.340 0.011 0.000 0.201 92 Q C 2.420 178.437 176.000 0.029 0.000 0.972 92 Q CA 1.499 57.314 55.803 0.020 0.000 0.847 92 Q CB -0.446 28.306 28.738 0.024 0.000 0.903 92 Q HN 0.853 nan 8.270 nan 0.000 0.433 93 I N -3.957 116.623 120.570 0.017 0.000 3.793 93 I HA 0.335 4.512 4.170 0.011 0.000 0.315 93 I C 0.827 176.932 176.117 -0.020 0.000 1.275 93 I CA 0.596 61.908 61.300 0.020 0.000 1.214 93 I CB 0.000 37.986 38.000 -0.024 0.000 1.018 93 I HN 0.170 nan 8.210 nan 0.000 0.439 94 G N 1.149 109.941 108.800 -0.013 0.000 2.137 94 G HA2 -0.302 3.664 3.960 0.011 0.000 0.237 94 G HA3 -0.302 3.664 3.960 0.011 0.000 0.237 94 G C 0.347 175.224 174.900 -0.039 0.000 1.002 94 G CA -0.089 45.002 45.100 -0.016 0.000 0.702 94 G HN 0.944 nan 8.290 nan 0.000 0.515 95 C N 1.317 120.587 119.300 -0.050 0.000 2.637 95 C HA 0.901 5.367 4.460 0.011 0.000 0.418 95 C C 1.134 176.107 174.990 -0.029 0.000 1.319 95 C CA 0.802 59.788 59.018 -0.053 0.000 1.949 95 C CB -0.248 27.456 27.740 -0.059 0.000 2.639 95 C HN 1.432 nan 8.230 nan 0.000 0.594 96 T N 1.770 116.310 114.554 -0.023 0.000 2.906 96 T HA 0.661 5.017 4.350 0.011 0.000 0.295 96 T C -0.816 173.885 174.700 0.003 0.000 1.075 96 T CA -0.575 61.520 62.100 -0.008 0.000 1.005 96 T CB 1.238 70.101 68.868 -0.009 0.000 1.136 96 T HN 1.265 nan 8.240 nan 0.000 0.498 97 L N 1.876 123.114 121.223 0.024 0.000 2.307 97 L HA 0.616 4.962 4.340 0.011 0.000 0.284 97 L C -0.820 176.108 176.870 0.096 0.000 1.023 97 L CA -0.386 54.490 54.840 0.060 0.000 0.810 97 L CB 0.981 43.081 42.059 0.069 0.000 1.231 97 L HN 0.739 nan 8.230 nan 0.000 0.423 98 N N 5.351 124.121 118.700 0.118 0.000 2.249 98 N HA 0.669 5.415 4.740 0.011 0.000 0.296 98 N C -1.397 174.244 175.510 0.217 0.000 1.051 98 N CA -0.169 52.933 53.050 0.087 0.000 0.815 98 N CB 2.369 40.874 38.487 0.031 0.000 1.487 98 N HN 0.539 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.934 119.950 -0.026 0.000 2.286 99 F HA 0.000 4.531 4.527 0.007 0.000 0.279 99 F CA 0.000 57.985 58.000 -0.025 0.000 1.383 99 F CB 0.000 38.978 39.000 -0.036 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574