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 1x75_1_D DATA FIRST_RESID 1 DATA SEQUENCE MQFKVYTYKR EXXXRLFVDV QSDIIDTPGR RMVIPLASAR LLSXXXSREL DATA SEQUENCE YPVVHIGDES WRMMTTDMAS VPVSVIGEEV ADLSHRENDI KNAINLMFWG DATA SEQUENCE I 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 0.000 176.318 176.300 0.031 0.000 1.140 1 M CA 0.000 55.357 55.300 0.094 0.000 0.988 1 M CB 0.000 32.661 32.600 0.101 0.000 1.302 2 Q N 1.851 121.565 119.800 -0.143 0.000 2.283 2 Q HA 0.102 4.442 4.340 -0.000 0.000 0.301 2 Q C -0.525 175.218 176.000 -0.428 0.000 1.063 2 Q CA 1.219 56.742 55.803 -0.468 0.000 0.952 2 Q CB 0.243 28.495 28.738 -0.810 0.000 1.166 2 Q HN 0.597 nan 8.270 nan 0.000 0.381 3 F N 0.358 120.333 119.950 0.042 0.000 2.794 3 F HA -0.279 4.248 4.527 -0.000 0.000 0.335 3 F C -0.204 175.567 175.800 -0.048 0.000 0.653 3 F CA 0.942 58.944 58.000 0.003 0.000 1.266 3 F CB -1.644 37.356 39.000 0.000 0.000 1.666 3 F HN 0.498 nan 8.300 nan 0.000 0.314 4 K N 0.753 121.163 120.400 0.018 0.000 2.138 4 K HA 0.718 5.038 4.320 -0.000 0.000 0.263 4 K C -0.063 176.295 176.600 -0.402 0.000 0.965 4 K CA -0.736 55.425 56.287 -0.211 0.000 0.868 4 K CB 2.833 35.134 32.500 -0.332 0.000 1.083 4 K HN 0.037 nan 8.250 nan 0.000 0.443 5 V N 1.522 121.127 119.914 -0.516 0.000 2.472 5 V HA 0.535 4.655 4.120 -0.000 0.000 0.290 5 V C -1.316 174.261 176.094 -0.863 0.000 1.037 5 V CA -0.182 61.782 62.300 -0.560 0.000 0.908 5 V CB 0.276 31.862 31.823 -0.394 0.000 0.985 5 V HN 0.638 nan 8.190 nan 0.000 0.454 6 Y N 1.952 121.757 120.300 -0.824 0.000 2.698 6 Y HA 0.840 5.390 4.550 -0.000 0.000 0.332 6 Y C 0.614 175.925 175.900 -0.982 0.000 1.119 6 Y CA -0.827 56.784 58.100 -0.815 0.000 1.109 6 Y CB 2.069 40.052 38.460 -0.795 0.000 1.308 6 Y HN 0.737 nan 8.280 nan 0.000 0.499 7 T N -1.072 113.267 114.554 -0.358 0.000 2.888 7 T HA 0.479 4.829 4.350 -0.000 0.000 0.288 7 T C -1.033 173.646 174.700 -0.035 0.000 1.063 7 T CA -0.888 61.082 62.100 -0.217 0.000 1.010 7 T CB 0.980 69.806 68.868 -0.069 0.000 1.214 7 T HN 0.368 nan 8.240 nan 0.000 0.533 8 Y N 0.450 120.896 120.300 0.243 0.000 2.378 8 Y HA 0.376 4.926 4.550 -0.000 0.000 0.351 8 Y C 1.516 177.479 175.900 0.105 0.000 1.351 8 Y CA -0.648 57.570 58.100 0.196 0.000 1.616 8 Y CB 0.612 39.159 38.460 0.145 0.000 1.622 8 Y HN 0.366 nan 8.280 nan 0.000 0.568 9 K N 0.526 121.088 120.400 0.270 0.000 2.811 9 K HA 0.494 4.814 4.320 -0.000 0.000 0.217 9 K C -0.437 176.229 176.600 0.110 0.000 1.115 9 K CA -0.029 56.346 56.287 0.146 0.000 1.179 9 K CB 0.195 32.758 32.500 0.104 0.000 0.994 9 K HN 0.620 nan 8.250 nan 0.000 0.464 10 R N 1.221 121.799 120.500 0.129 0.000 2.979 10 R HA 0.156 4.496 4.340 -0.000 0.000 0.245 10 R C -1.289 175.062 176.300 0.085 0.000 1.104 10 R CA -0.844 55.304 56.100 0.080 0.000 1.056 10 R CB 0.462 30.787 30.300 0.041 0.000 1.265 10 R HN 0.006 nan 8.270 nan 0.000 0.470 16 L N 1.274 122.495 121.223 -0.004 0.000 2.472 16 L HA 0.596 4.936 4.340 -0.000 0.000 0.260 16 L C -1.442 175.411 176.870 -0.028 0.000 0.963 16 L CA -0.711 54.011 54.840 -0.196 0.000 0.829 16 L CB 1.970 43.719 42.059 -0.517 0.000 1.348 16 L HN 0.098 nan 8.230 nan 0.000 0.408 17 F N 1.245 121.034 119.950 -0.267 0.000 2.713 17 F HA 0.842 5.369 4.527 -0.000 0.000 0.311 17 F C -1.543 174.207 175.800 -0.084 0.000 1.141 17 F CA -1.297 56.609 58.000 -0.157 0.000 0.939 17 F CB 1.139 40.065 39.000 -0.123 0.000 1.325 17 F HN 0.062 nan 8.300 nan 0.000 0.453 18 V N 1.467 121.478 119.914 0.161 0.000 2.384 18 V HA 0.302 4.422 4.120 -0.000 0.000 0.287 18 V C -0.675 175.555 176.094 0.228 0.000 1.020 18 V CA -0.593 61.767 62.300 0.101 0.000 0.850 18 V CB 1.179 33.054 31.823 0.087 0.000 0.987 18 V HN 0.831 nan 8.190 nan 0.000 0.436 19 D N 3.593 124.130 120.400 0.228 0.000 2.383 19 D HA 0.141 4.781 4.640 -0.000 0.000 0.252 19 D C 0.740 177.067 176.300 0.045 0.000 1.166 19 D CA 0.138 54.259 54.000 0.202 0.000 0.879 19 D CB 1.980 42.929 40.800 0.249 0.000 1.164 19 D HN 0.500 nan 8.370 nan 0.000 0.462 20 V N 1.446 121.376 119.914 0.027 0.000 3.477 20 V HA 0.204 4.324 4.120 -0.000 0.000 0.297 20 V C 0.774 176.808 176.094 -0.099 0.000 1.433 20 V CA -0.389 61.888 62.300 -0.038 0.000 1.052 20 V CB -0.473 31.410 31.823 0.100 0.000 0.895 20 V HN 0.546 nan 8.190 nan 0.000 0.438 21 Q N 1.607 121.363 119.800 -0.073 0.000 2.394 21 Q HA 0.309 4.649 4.340 -0.000 0.000 0.248 21 Q C 0.380 176.308 176.000 -0.121 0.000 0.992 21 Q CA 0.211 55.975 55.803 -0.064 0.000 0.888 21 Q CB 1.087 29.806 28.738 -0.031 0.000 1.257 21 Q HN 0.580 nan 8.270 nan 0.000 0.462 22 S N 1.972 117.624 115.700 -0.080 0.000 2.549 22 S HA -0.009 4.461 4.470 -0.000 0.000 0.283 22 S C 0.247 174.807 174.600 -0.066 0.000 1.320 22 S CA -0.501 57.651 58.200 -0.079 0.000 1.058 22 S CB 0.443 63.623 63.200 -0.033 0.000 0.882 22 S HN 0.732 nan 8.310 nan 0.000 0.498 23 D N 3.153 123.512 120.400 -0.069 0.000 2.312 23 D HA -0.046 4.594 4.640 -0.000 0.000 0.211 23 D C 1.404 177.692 176.300 -0.021 0.000 0.964 23 D CA 0.990 54.964 54.000 -0.042 0.000 0.877 23 D CB -0.094 40.687 40.800 -0.033 0.000 0.924 23 D HN 0.791 nan 8.370 nan 0.000 0.515 24 I N -2.558 118.003 120.570 -0.017 0.000 3.861 24 I HA 0.180 4.350 4.170 -0.000 0.000 0.329 24 I C -0.107 176.004 176.117 -0.010 0.000 1.321 24 I CA -0.079 61.216 61.300 -0.008 0.000 1.126 24 I CB 0.340 38.339 38.000 -0.002 0.000 1.018 24 I HN -0.304 nan 8.210 nan 0.000 0.407 25 I N 2.018 122.579 120.570 -0.015 0.000 2.406 25 I HA 0.405 4.574 4.170 -0.000 0.000 0.290 25 I C -1.052 175.055 176.117 -0.015 0.000 0.999 25 I CA -0.046 61.246 61.300 -0.014 0.000 1.124 25 I CB 1.671 39.661 38.000 -0.016 0.000 1.289 25 I HN 0.056 nan 8.210 nan 0.000 0.441 26 D N 4.462 124.854 120.400 -0.013 0.000 2.256 26 D HA 0.372 5.011 4.640 -0.000 0.000 0.240 26 D C -0.714 175.577 176.300 -0.014 0.000 1.062 26 D CA -0.047 53.945 54.000 -0.013 0.000 0.832 26 D CB 1.449 42.243 40.800 -0.011 0.000 1.135 26 D HN 0.343 nan 8.370 nan 0.000 0.484 27 T N 5.814 120.358 114.554 -0.016 0.000 3.053 27 T HA 0.251 4.601 4.350 -0.000 0.000 0.363 27 T C -1.618 173.073 174.700 -0.016 0.000 1.239 27 T CA -1.209 60.882 62.100 -0.016 0.000 1.071 27 T CB 1.561 70.418 68.868 -0.017 0.000 1.089 27 T HN 0.269 nan 8.240 nan 0.000 0.527 28 P HA -0.273 nan 4.420 nan 0.000 0.233 28 P C 1.290 178.582 177.300 -0.014 0.000 1.100 28 P CA 2.018 65.110 63.100 -0.013 0.000 1.009 28 P CB 0.142 31.835 31.700 -0.011 0.000 0.759 29 G N -5.131 103.659 108.800 -0.016 0.000 3.581 29 G HA2 0.078 4.038 3.960 -0.000 0.000 0.248 29 G HA3 0.078 4.038 3.960 -0.000 0.000 0.248 29 G C 0.599 175.486 174.900 -0.021 0.000 1.037 29 G CA -0.182 44.907 45.100 -0.018 0.000 0.902 29 G HN 0.040 nan 8.290 nan 0.000 0.512 30 R N -0.166 120.321 120.500 -0.021 0.000 2.527 30 R HA 0.828 5.168 4.340 -0.000 0.000 0.243 30 R C -0.671 175.614 176.300 -0.024 0.000 1.206 30 R CA -0.606 55.480 56.100 -0.023 0.000 1.134 30 R CB 0.871 31.159 30.300 -0.020 0.000 1.347 30 R HN 0.110 nan 8.270 nan 0.000 0.580 31 R N 0.016 120.503 120.500 -0.022 0.000 2.764 31 R HA 0.199 4.539 4.340 -0.000 0.000 0.250 31 R C -1.281 175.016 176.300 -0.005 0.000 1.122 31 R CA -0.220 55.871 56.100 -0.015 0.000 1.022 31 R CB 0.747 31.035 30.300 -0.020 0.000 1.266 31 R HN 0.395 nan 8.270 nan 0.000 0.454 32 M N 3.721 123.326 119.600 0.008 0.000 2.162 32 M HA 0.401 4.881 4.480 -0.000 0.000 0.356 32 M C -0.656 175.678 176.300 0.056 0.000 1.303 32 M CA -0.341 54.975 55.300 0.026 0.000 1.116 32 M CB 1.150 33.770 32.600 0.033 0.000 1.632 32 M HN 0.377 nan 8.290 nan 0.000 0.469 33 V N 5.179 125.125 119.914 0.053 0.000 2.925 33 V HA 0.569 4.689 4.120 -0.000 0.000 0.311 33 V C -0.511 175.641 176.094 0.096 0.000 1.104 33 V CA -0.749 61.609 62.300 0.097 0.000 0.954 33 V CB 3.063 34.894 31.823 0.013 0.000 1.022 33 V HN 0.700 nan 8.190 nan 0.000 0.427 34 I N 5.945 126.604 120.570 0.148 0.000 2.410 34 I HA 0.385 4.555 4.170 -0.000 0.000 0.286 34 I C -2.302 173.910 176.117 0.157 0.000 1.009 34 I CA -1.863 59.520 61.300 0.138 0.000 1.111 34 I CB 2.563 40.651 38.000 0.147 0.000 1.262 34 I HN 0.449 nan 8.210 nan 0.000 0.443 35 P HA 0.180 nan 4.420 nan 0.000 0.272 35 P C -1.056 176.317 177.300 0.121 0.000 1.240 35 P CA -0.215 62.970 63.100 0.142 0.000 0.791 35 P CB 1.225 32.993 31.700 0.113 0.000 0.978 36 L N 0.776 122.054 121.223 0.091 0.000 2.313 36 L HA 0.625 4.965 4.340 -0.000 0.000 0.283 36 L C 0.486 177.523 176.870 0.278 0.000 1.013 36 L CA -0.819 54.086 54.840 0.110 0.000 0.816 36 L CB 1.664 43.634 42.059 -0.148 0.000 1.236 36 L HN 0.412 nan 8.230 nan 0.000 0.419 37 A N 2.070 125.078 122.820 0.313 0.000 2.311 37 A HA 0.593 4.913 4.320 -0.000 0.000 0.334 37 A C -0.092 177.683 177.584 0.318 0.000 1.139 37 A CA -0.477 51.731 52.037 0.286 0.000 0.830 37 A CB 1.638 20.706 19.000 0.113 0.000 1.234 37 A HN 0.583 nan 8.150 nan 0.000 0.483 38 S N 0.297 116.059 115.700 0.105 0.000 2.537 38 S HA 0.308 4.778 4.470 -0.000 0.000 0.286 38 S C 1.375 175.897 174.600 -0.130 0.000 1.299 38 S CA 0.094 58.169 58.200 -0.208 0.000 1.067 38 S CB 0.400 63.454 63.200 -0.244 0.000 0.864 38 S HN 1.402 nan 8.310 nan 0.000 0.494 39 A N 6.460 129.167 122.820 -0.188 0.000 1.855 39 A HA 0.032 4.352 4.320 -0.000 0.000 0.215 39 A C 2.453 179.975 177.584 -0.104 0.000 1.191 39 A CA 2.051 54.024 52.037 -0.107 0.000 0.613 39 A CB -1.658 17.267 19.000 -0.125 0.000 0.829 39 A HN 1.226 nan 8.150 nan 0.000 0.442 40 R N -0.175 120.242 120.500 -0.139 0.000 2.234 40 R HA -0.250 4.090 4.340 -0.000 0.000 0.241 40 R C 1.793 178.049 176.300 -0.073 0.000 1.115 40 R CA 2.222 58.260 56.100 -0.103 0.000 0.913 40 R CB -2.179 28.049 30.300 -0.119 0.000 0.911 40 R HN 0.549 nan 8.270 nan 0.000 0.430 41 L N 0.042 121.219 121.223 -0.076 0.000 2.661 41 L HA 0.042 4.382 4.340 -0.000 0.000 0.236 41 L C 0.191 177.032 176.870 -0.049 0.000 1.176 41 L CA 0.679 55.485 54.840 -0.056 0.000 0.836 41 L CB -1.960 40.067 42.059 -0.054 0.000 0.960 41 L HN 0.272 nan 8.230 nan 0.000 0.455 42 L N -0.366 120.828 121.223 -0.049 0.000 2.280 42 L HA 0.263 4.603 4.340 -0.000 0.000 0.287 42 L C 0.964 177.820 176.870 -0.024 0.000 1.023 42 L CA 0.105 54.919 54.840 -0.043 0.000 0.819 42 L CB 1.400 43.428 42.059 -0.052 0.000 1.212 42 L HN 0.076 nan 8.230 nan 0.000 0.420 48 R N 1.302 121.843 120.500 0.069 0.000 2.323 48 R HA 0.217 4.557 4.340 -0.000 0.000 0.198 48 R C 1.050 177.381 176.300 0.053 0.000 0.988 48 R CA 1.271 57.423 56.100 0.087 0.000 1.041 48 R CB -0.870 29.468 30.300 0.065 0.000 0.926 48 R HN 0.806 nan 8.270 nan 0.000 0.476 49 E N -0.622 119.583 120.200 0.008 0.000 2.276 49 E HA 0.041 4.390 4.350 -0.000 0.000 0.193 49 E C 1.511 178.071 176.600 -0.067 0.000 0.983 49 E CA 0.550 56.939 56.400 -0.018 0.000 0.861 49 E CB 0.230 29.917 29.700 -0.022 0.000 0.817 49 E HN 0.362 nan 8.360 nan 0.000 0.485 50 L N -0.280 120.845 121.223 -0.163 0.000 2.375 50 L HA 0.046 4.386 4.340 -0.000 0.000 0.215 50 L C -0.113 176.489 176.870 -0.446 0.000 1.108 50 L CA 1.089 55.700 54.840 -0.382 0.000 0.830 50 L CB 0.395 42.075 42.059 -0.631 0.000 0.959 50 L HN -0.029 nan 8.230 nan 0.000 0.457 51 Y N 1.447 121.759 120.300 0.019 0.000 2.584 51 Y HA 0.444 4.994 4.550 -0.000 0.000 0.358 51 Y C -2.241 173.677 175.900 0.031 0.000 1.028 51 Y CA -3.629 54.487 58.100 0.027 0.000 1.148 51 Y CB -0.456 38.019 38.460 0.025 0.000 1.126 51 Y HN 0.066 nan 8.280 nan 0.000 0.658 52 P HA -0.022 nan 4.420 nan 0.000 0.266 52 P C -0.160 177.201 177.300 0.102 0.000 1.193 52 P CA 0.347 63.505 63.100 0.096 0.000 0.770 52 P CB 1.914 33.650 31.700 0.060 0.000 0.836 53 V N 3.921 123.881 119.914 0.077 0.000 2.394 53 V HA 0.286 4.406 4.120 -0.000 0.000 0.282 53 V C 0.783 176.904 176.094 0.044 0.000 1.031 53 V CA -0.506 61.825 62.300 0.053 0.000 0.881 53 V CB 1.484 33.319 31.823 0.019 0.000 0.982 53 V HN 0.501 nan 8.190 nan 0.000 0.451 54 V N 2.286 122.226 119.914 0.044 0.000 2.919 54 V HA 0.734 4.854 4.120 -0.000 0.000 0.316 54 V C -0.829 175.279 176.094 0.023 0.000 1.077 54 V CA -0.735 61.614 62.300 0.081 0.000 0.977 54 V CB 2.009 33.882 31.823 0.082 0.000 1.039 54 V HN 0.858 nan 8.190 nan 0.000 0.441 55 H N 2.323 121.492 119.070 0.166 0.000 2.492 55 H HA 0.822 5.378 4.556 -0.000 0.000 0.345 55 H C -0.646 174.791 175.328 0.182 0.000 1.136 55 H CA -0.581 55.580 56.048 0.188 0.000 1.202 55 H CB 1.748 31.588 29.762 0.131 0.000 1.524 55 H HN 0.755 nan 8.280 nan 0.000 0.506 56 I N 2.493 123.253 120.570 0.318 0.000 2.563 56 I HA 0.409 4.579 4.170 -0.000 0.000 0.285 56 I C 0.536 176.785 176.117 0.221 0.000 1.123 56 I CA -0.436 60.991 61.300 0.212 0.000 1.059 56 I CB 1.529 39.605 38.000 0.127 0.000 1.229 56 I HN 0.921 nan 8.210 nan 0.000 0.442 57 G N 3.639 112.524 108.800 0.142 0.000 2.641 57 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.254 57 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.254 57 G C 0.198 175.178 174.900 0.133 0.000 1.315 57 G CA 0.216 45.384 45.100 0.114 0.000 0.907 57 G HN 0.852 nan 8.290 nan 0.000 0.572 58 D N 1.088 121.548 120.400 0.100 0.000 2.977 58 D HA 0.488 5.128 4.640 -0.000 0.000 0.241 58 D C 0.622 176.975 176.300 0.088 0.000 1.206 58 D CA 1.402 55.456 54.000 0.090 0.000 0.902 58 D CB -0.552 nan 40.800 nan 0.000 1.131 58 D HN 0.701 nan 8.370 nan 0.000 0.447 59 E N -0.814 119.466 120.200 0.132 0.000 2.383 59 E HA 0.606 4.956 4.350 -0.000 0.000 0.275 59 E C -1.180 175.428 176.600 0.013 0.000 0.918 59 E CA -0.866 55.552 56.400 0.030 0.000 0.764 59 E CB 2.313 32.038 29.700 0.042 0.000 1.252 59 E HN 0.169 nan 8.360 nan 0.000 0.449 60 S N 0.877 116.422 115.700 -0.257 0.000 2.532 60 S HA 0.599 5.068 4.470 -0.000 0.000 0.299 60 S C -1.419 172.979 174.600 -0.337 0.000 1.105 60 S CA -0.858 57.150 58.200 -0.319 0.000 1.018 60 S CB 0.654 63.598 63.200 -0.427 0.000 1.021 60 S HN 0.358 nan 8.310 nan 0.000 0.483 61 W N 1.154 122.364 121.300 -0.149 0.000 2.902 61 W HA 0.609 5.269 4.660 0.001 0.000 0.346 61 W C -0.132 176.355 176.519 -0.054 0.000 1.139 61 W CA -1.003 56.298 57.345 -0.073 0.000 1.139 61 W CB 0.701 30.140 29.460 -0.036 0.000 1.439 61 W HN 0.212 nan 8.180 nan 0.000 0.558 62 R N 1.846 122.483 120.500 0.228 0.000 2.295 62 R HA 0.418 4.758 4.340 -0.000 0.000 0.324 62 R C -0.534 175.863 176.300 0.162 0.000 0.968 62 R CA -0.876 55.308 56.100 0.141 0.000 0.837 62 R CB 1.236 31.572 30.300 0.060 0.000 1.133 62 R HN 0.530 nan 8.270 nan 0.000 0.450 63 M N 4.084 123.781 119.600 0.161 0.000 2.350 63 M HA 0.142 4.622 4.480 -0.000 0.000 0.338 63 M C 0.300 176.720 176.300 0.199 0.000 1.559 63 M CA 0.220 55.616 55.300 0.161 0.000 1.217 63 M CB 0.488 33.176 32.600 0.148 0.000 1.808 63 M HN 0.118 nan 8.290 nan 0.000 0.458 64 M N 3.353 123.043 119.600 0.150 0.000 3.268 64 M HA 0.039 4.518 4.480 -0.000 0.000 0.249 64 M C 1.188 177.612 176.300 0.208 0.000 1.527 64 M CA 0.455 55.830 55.300 0.125 0.000 1.645 64 M CB -1.414 31.221 32.600 0.058 0.000 1.193 64 M HN 0.628 nan 8.290 nan 0.000 0.534 65 T N 0.589 115.352 114.554 0.349 0.000 2.665 65 T HA -0.158 4.192 4.350 -0.000 0.000 0.268 65 T C 1.832 176.641 174.700 0.181 0.000 1.035 65 T CA 2.421 64.660 62.100 0.232 0.000 1.151 65 T CB -0.252 68.688 68.868 0.120 0.000 0.862 65 T HN 0.734 nan 8.240 nan 0.000 0.438 66 T N 0.262 114.986 114.554 0.283 0.000 2.977 66 T HA -0.090 4.260 4.350 -0.000 0.000 0.271 66 T C 1.153 175.912 174.700 0.098 0.000 1.105 66 T CA 0.976 63.169 62.100 0.155 0.000 1.116 66 T CB -0.216 68.772 68.868 0.200 0.000 0.878 66 T HN 0.282 nan 8.240 nan 0.000 0.509 67 D N 0.683 121.144 120.400 0.103 0.000 2.358 67 D HA 0.225 4.865 4.640 -0.000 0.000 0.224 67 D C 0.581 176.923 176.300 0.070 0.000 1.123 67 D CA -0.168 53.874 54.000 0.071 0.000 0.833 67 D CB -0.033 40.803 40.800 0.060 0.000 0.946 67 D HN 0.496 nan 8.370 nan 0.000 0.505 68 M N 1.247 120.898 119.600 0.085 0.000 2.235 68 M HA 0.113 4.593 4.480 -0.000 0.000 0.316 68 M C -0.385 175.953 176.300 0.063 0.000 1.035 68 M CA 0.740 56.093 55.300 0.089 0.000 1.084 68 M CB 0.396 33.070 32.600 0.123 0.000 1.529 68 M HN 0.079 nan 8.290 nan 0.000 0.440 69 A N 2.901 125.748 122.820 0.045 0.000 2.586 69 A HA 0.514 4.834 4.320 -0.000 0.000 0.291 69 A C -1.247 176.333 177.584 -0.007 0.000 1.062 69 A CA -0.581 51.465 52.037 0.015 0.000 0.666 69 A CB 1.183 20.180 19.000 -0.005 0.000 1.281 69 A HN 0.727 nan 8.150 nan 0.000 0.421 70 S N -0.402 115.289 115.700 -0.016 0.000 2.554 70 S HA 0.663 5.133 4.470 -0.000 0.000 0.278 70 S C -0.803 173.765 174.600 -0.054 0.000 1.242 70 S CA -0.294 57.891 58.200 -0.026 0.000 1.051 70 S CB 0.674 63.863 63.200 -0.017 0.000 0.986 70 S HN 1.337 nan 8.310 nan 0.000 0.502 71 V N 7.032 126.908 119.914 -0.063 0.000 2.577 71 V HA 0.490 4.610 4.120 -0.000 0.000 0.303 71 V C -2.248 173.821 176.094 -0.043 0.000 1.042 71 V CA -1.903 60.351 62.300 -0.077 0.000 0.872 71 V CB 2.296 34.022 31.823 -0.161 0.000 0.998 71 V HN 0.818 nan 8.190 nan 0.000 0.423 72 P HA 0.024 nan 4.420 nan 0.000 0.266 72 P C 1.099 178.393 177.300 -0.011 0.000 1.215 72 P CA 0.308 63.396 63.100 -0.021 0.000 0.763 72 P CB 1.292 32.980 31.700 -0.021 0.000 0.806 73 V N 2.064 121.965 119.914 -0.021 0.000 2.794 73 V HA -0.234 3.886 4.120 -0.000 0.000 0.260 73 V C 2.025 178.111 176.094 -0.014 0.000 1.103 73 V CA 2.223 64.505 62.300 -0.030 0.000 1.125 73 V CB -1.889 29.909 31.823 -0.043 0.000 0.702 73 V HN 0.594 nan 8.190 nan 0.000 0.494 74 S N -0.330 115.370 115.700 -0.001 0.000 2.453 74 S HA -0.008 4.462 4.470 -0.000 0.000 0.231 74 S C 1.646 176.265 174.600 0.032 0.000 1.005 74 S CA 1.254 59.459 58.200 0.009 0.000 0.949 74 S CB -0.108 63.094 63.200 0.003 0.000 0.774 74 S HN 0.520 nan 8.310 nan 0.000 0.510 75 V N 1.462 121.410 119.914 0.057 0.000 3.354 75 V HA 0.289 4.409 4.120 -0.000 0.000 0.258 75 V C 0.966 177.187 176.094 0.211 0.000 1.159 75 V CA 0.122 62.495 62.300 0.121 0.000 1.125 75 V CB -0.639 31.256 31.823 0.120 0.000 0.774 75 V HN 0.489 nan 8.190 nan 0.000 0.464 76 I N 1.855 122.514 120.570 0.147 0.000 2.664 76 I HA 0.135 4.305 4.170 -0.000 0.000 0.284 76 I C 1.424 177.577 176.117 0.059 0.000 1.154 76 I CA 0.454 61.824 61.300 0.117 0.000 1.402 76 I CB -0.032 37.915 38.000 -0.089 0.000 1.395 76 I HN 0.230 nan 8.210 nan 0.000 0.545 77 G N 5.692 114.554 108.800 0.102 0.000 2.735 77 G HA2 0.202 4.162 3.960 -0.000 0.000 0.192 77 G HA3 0.202 4.162 3.960 -0.000 0.000 0.192 77 G C -0.131 174.832 174.900 0.106 0.000 1.547 77 G CA -0.341 44.812 45.100 0.088 0.000 1.080 77 G HN 0.572 nan 8.290 nan 0.000 0.569 78 E N -0.041 120.207 120.200 0.080 0.000 2.374 78 E HA 0.306 4.656 4.350 -0.000 0.000 0.260 78 E C 0.103 176.735 176.600 0.054 0.000 1.101 78 E CA -0.240 56.204 56.400 0.074 0.000 0.907 78 E CB 1.034 30.743 29.700 0.015 0.000 1.014 78 E HN 0.500 nan 8.360 nan 0.000 0.427 79 E N 1.155 121.338 120.200 -0.028 0.000 2.259 79 E HA 0.090 4.440 4.350 -0.000 0.000 0.281 79 E C -0.177 176.278 176.600 -0.242 0.000 1.037 79 E CA -0.224 55.982 56.400 -0.324 0.000 0.854 79 E CB 0.722 30.244 29.700 -0.297 0.000 1.051 79 E HN 0.327 nan 8.360 nan 0.000 0.409 80 V N 3.475 123.203 119.914 -0.310 0.000 3.263 80 V HA 0.314 4.434 4.120 -0.000 0.000 0.248 80 V C 0.459 176.446 176.094 -0.178 0.000 1.145 80 V CA 1.011 63.188 62.300 -0.205 0.000 1.107 80 V CB 0.240 31.934 31.823 -0.215 0.000 0.797 80 V HN 0.748 nan 8.190 nan 0.000 0.467 81 A N -0.427 122.254 122.820 -0.232 0.000 2.536 81 A HA 0.671 4.991 4.320 -0.000 0.000 0.293 81 A C -2.181 175.304 177.584 -0.165 0.000 1.119 81 A CA -0.299 51.647 52.037 -0.151 0.000 0.654 81 A CB 1.644 20.582 19.000 -0.102 0.000 1.291 81 A HN 0.091 nan 8.150 nan 0.000 0.439 82 D N 0.085 120.446 120.400 -0.065 0.000 2.620 82 D HA 0.529 5.169 4.640 -0.000 0.000 0.252 82 D C -0.337 176.020 176.300 0.097 0.000 1.207 82 D CA -0.275 53.717 54.000 -0.013 0.000 0.884 82 D CB 1.129 41.929 40.800 0.000 0.000 1.262 82 D HN 0.317 nan 8.370 nan 0.000 0.552 83 L N 2.587 123.868 121.223 0.096 0.000 2.653 83 L HA 0.129 4.469 4.340 -0.000 0.000 0.231 83 L C 1.852 178.712 176.870 -0.017 0.000 1.153 83 L CA -0.135 54.745 54.840 0.067 0.000 0.933 83 L CB 0.025 42.084 42.059 0.001 0.000 1.175 83 L HN 0.302 nan 8.230 nan 0.000 0.473 84 S N 0.134 115.895 115.700 0.102 0.000 2.421 84 S HA -0.235 4.235 4.470 -0.000 0.000 0.239 84 S C 1.819 176.336 174.600 -0.139 0.000 1.054 84 S CA 1.828 60.018 58.200 -0.017 0.000 1.035 84 S CB -0.462 62.812 63.200 0.124 0.000 0.840 84 S HN 0.646 nan 8.310 nan 0.000 0.475 85 H N -0.415 118.588 119.070 -0.112 0.000 2.556 85 H HA 0.228 4.784 4.556 -0.000 0.000 0.268 85 H C 0.939 176.193 175.328 -0.124 0.000 0.996 85 H CA 0.324 56.309 56.048 -0.104 0.000 1.157 85 H CB -0.091 29.637 29.762 -0.056 0.000 1.355 85 H HN 0.183 nan 8.280 nan 0.000 0.597 86 R N 0.877 121.044 120.500 -0.556 0.000 2.543 86 R HA 0.071 4.411 4.340 -0.000 0.000 0.323 86 R C 1.609 177.674 176.300 -0.392 0.000 1.002 86 R CA 0.189 56.026 56.100 -0.440 0.000 1.106 86 R CB 0.284 30.338 30.300 -0.411 0.000 1.280 86 R HN 0.530 nan 8.270 nan 0.000 0.549 87 E N 1.501 121.359 120.200 -0.570 0.000 2.108 87 E HA -0.268 4.082 4.350 -0.000 0.000 0.203 87 E C 1.140 177.533 176.600 -0.344 0.000 1.022 87 E CA 1.655 57.588 56.400 -0.778 0.000 0.823 87 E CB 0.135 29.325 29.700 -0.850 0.000 0.744 87 E HN 0.163 nan 8.360 nan 0.000 0.456 88 N N 0.756 119.325 118.700 -0.217 0.000 2.043 88 N HA -0.157 4.582 4.740 -0.000 0.000 0.193 88 N C 1.482 176.944 175.510 -0.081 0.000 1.037 88 N CA 1.610 54.591 53.050 -0.114 0.000 0.851 88 N CB -0.472 37.963 38.487 -0.085 0.000 1.027 88 N HN 0.282 nan 8.380 nan 0.000 0.422 89 D N 1.126 121.472 120.400 -0.091 0.000 2.092 89 D HA -0.110 4.530 4.640 -0.000 0.000 0.193 89 D C 2.194 178.479 176.300 -0.026 0.000 0.994 89 D CA 0.724 54.692 54.000 -0.052 0.000 0.828 89 D CB -0.471 40.295 40.800 -0.057 0.000 0.963 89 D HN 0.296 nan 8.370 nan 0.000 0.450 90 I N 0.792 121.339 120.570 -0.039 0.000 2.163 90 I HA -0.281 3.889 4.170 -0.000 0.000 0.243 90 I C 2.369 178.539 176.117 0.088 0.000 1.085 90 I CA 1.263 62.587 61.300 0.041 0.000 1.347 90 I CB -0.213 37.831 38.000 0.074 0.000 1.044 90 I HN -0.032 nan 8.210 nan 0.000 0.408 91 K N 0.775 121.217 120.400 0.070 0.000 2.057 91 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 91 K C 1.841 178.485 176.600 0.072 0.000 1.049 91 K CA 1.763 58.112 56.287 0.104 0.000 0.931 91 K CB -0.352 32.197 32.500 0.081 0.000 0.714 91 K HN 0.420 nan 8.250 nan 0.000 0.440 92 N N 0.603 119.319 118.700 0.027 0.000 2.094 92 N HA -0.208 4.532 4.740 -0.000 0.000 0.191 92 N C 1.878 177.409 175.510 0.034 0.000 1.023 92 N CA 0.880 53.942 53.050 0.019 0.000 0.857 92 N CB -0.160 38.324 38.487 -0.005 0.000 1.013 92 N HN 0.200 nan 8.380 nan 0.000 0.426 93 A N 1.432 124.269 122.820 0.029 0.000 1.883 93 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 93 A C 2.127 179.728 177.584 0.028 0.000 1.186 93 A CA 1.133 53.173 52.037 0.004 0.000 0.624 93 A CB -0.640 18.367 19.000 0.012 0.000 0.822 93 A HN 0.203 nan 8.150 nan 0.000 0.444 94 I N -0.375 120.265 120.570 0.116 0.000 2.315 94 I HA -0.236 3.934 4.170 -0.000 0.000 0.248 94 I C 2.378 178.708 176.117 0.355 0.000 1.117 94 I CA 1.660 63.095 61.300 0.225 0.000 1.404 94 I CB -0.398 37.793 38.000 0.320 0.000 1.071 94 I HN 0.471 nan 8.210 nan 0.000 0.419 95 N N 1.081 119.967 118.700 0.309 0.000 2.171 95 N HA -0.180 4.560 4.740 -0.000 0.000 0.184 95 N C 1.790 177.515 175.510 0.357 0.000 1.021 95 N CA 0.851 54.151 53.050 0.416 0.000 0.854 95 N CB -0.082 38.474 38.487 0.115 0.000 0.994 95 N HN 0.107 nan 8.380 nan 0.000 0.426 96 L N 0.409 121.718 121.223 0.143 0.000 2.127 96 L HA -0.016 4.324 4.340 -0.000 0.000 0.211 96 L C 2.181 179.040 176.870 -0.017 0.000 1.089 96 L CA 1.506 56.379 54.840 0.055 0.000 0.757 96 L CB -0.569 41.476 42.059 -0.023 0.000 0.899 96 L HN 0.409 nan 8.230 nan 0.000 0.434 97 M N -2.445 117.079 119.600 -0.126 0.000 2.193 97 M HA -0.138 4.342 4.480 -0.000 0.000 0.265 97 M C 1.743 177.776 176.300 -0.445 0.000 1.071 97 M CA 1.686 56.765 55.300 -0.369 0.000 1.140 97 M CB -0.073 32.150 32.600 -0.629 0.000 1.369 97 M HN 0.176 nan 8.290 nan 0.000 0.423 98 F N -1.400 118.559 119.950 0.015 0.000 2.262 98 F HA -0.030 4.497 4.527 0.000 0.000 0.292 98 F C 1.883 177.480 175.800 -0.340 0.000 1.081 98 F CA 0.943 58.788 58.000 -0.259 0.000 1.355 98 F CB -0.714 37.944 39.000 -0.570 0.000 1.069 98 F HN 0.263 nan 8.300 nan 0.000 0.506 99 W N -0.009 121.385 121.300 0.157 0.000 3.077 99 W HA 0.295 4.954 4.660 -0.000 0.000 0.266 99 W C 1.537 178.075 176.519 0.032 0.000 1.300 99 W CA 0.973 58.370 57.345 0.086 0.000 1.586 99 W CB -0.542 28.968 29.460 0.083 0.000 1.103 99 W HN 0.243 nan 8.180 nan 0.000 0.652 100 G N 1.865 110.771 108.800 0.177 0.000 2.179 100 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.257 100 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.257 100 G C -0.131 174.825 174.900 0.093 0.000 1.010 100 G CA 0.648 45.797 45.100 0.081 0.000 0.736 100 G HN 0.261 nan 8.290 nan 0.000 0.513 101 I N 0.000 120.654 120.570 0.139 0.000 2.984 101 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 101 I CA 0.000 61.353 61.300 0.089 0.000 1.566 101 I CB 0.000 38.053 38.000 0.089 0.000 1.214 101 I HN 0.000 nan 8.210 nan 0.000 0.494