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 2v1w_1_B DATA FIRST_RESID 0 DATA SEQUENCE SMPHSVTLRG PSPWGFRLVG GRDFSAPLTI SRVHAGSKAA LAALCPGDLI DATA SEQUENCE QAINGESTEL MTHLEAQNRI KGCHDHLTLS VSRPEGESDL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.613 174.600 0.021 0.000 1.055 0 S CA 0.000 58.211 58.200 0.018 0.000 1.107 0 S CB 0.000 63.217 63.200 0.029 0.000 0.593 1 M N 1.776 121.391 119.600 0.024 0.000 2.228 1 M HA 0.690 5.170 4.480 -0.001 0.000 0.351 1 M C -2.232 174.101 176.300 0.055 0.000 1.233 1 M CA -1.144 54.173 55.300 0.028 0.000 1.129 1 M CB -1.056 31.557 32.600 0.022 0.000 1.604 1 M HN 0.741 nan 8.290 nan 0.000 0.457 2 P HA 0.451 nan 4.420 nan 0.000 0.274 2 P C -1.168 176.179 177.300 0.080 0.000 1.231 2 P CA 0.062 63.178 63.100 0.027 0.000 0.790 2 P CB 0.495 32.174 31.700 -0.034 0.000 0.951 3 H N -1.487 117.562 119.070 -0.035 0.000 2.834 3 H HA 0.562 5.117 4.556 -0.000 0.000 0.369 3 H C -1.072 174.229 175.328 -0.044 0.000 1.174 3 H CA -1.021 55.006 56.048 -0.035 0.000 1.165 3 H CB 1.007 30.750 29.762 -0.032 0.000 1.820 3 H HN 0.204 nan 8.280 nan 0.000 0.558 4 S N 0.562 116.234 115.700 -0.046 0.000 2.525 4 S HA 0.511 4.981 4.470 -0.001 0.000 0.290 4 S C -0.352 174.214 174.600 -0.056 0.000 1.152 4 S CA -0.681 57.457 58.200 -0.104 0.000 1.072 4 S CB 1.452 64.624 63.200 -0.048 0.000 1.027 4 S HN 0.420 nan 8.310 nan 0.000 0.500 5 V N 2.409 122.258 119.914 -0.108 0.000 2.735 5 V HA 0.551 4.671 4.120 -0.001 0.000 0.310 5 V C -0.329 175.717 176.094 -0.080 0.000 1.061 5 V CA -0.565 61.694 62.300 -0.068 0.000 0.913 5 V CB 2.471 34.234 31.823 -0.100 0.000 1.005 5 V HN 0.905 nan 8.190 nan 0.000 0.428 6 T N 5.615 120.143 114.554 -0.044 0.000 2.807 6 T HA 0.692 5.042 4.350 -0.001 0.000 0.279 6 T C -0.861 173.822 174.700 -0.027 0.000 0.993 6 T CA -0.356 61.721 62.100 -0.037 0.000 0.970 6 T CB 1.180 70.048 68.868 -0.001 0.000 0.950 6 T HN 0.239 nan 8.240 nan 0.000 0.441 7 L N 2.335 123.513 121.223 -0.075 0.000 2.296 7 L HA 0.593 4.932 4.340 -0.001 0.000 0.286 7 L C 0.581 177.537 176.870 0.142 0.000 1.023 7 L CA -0.634 54.204 54.840 -0.003 0.000 0.812 7 L CB 1.278 43.239 42.059 -0.163 0.000 1.223 7 L HN 0.368 nan 8.230 nan 0.000 0.421 8 R N 1.047 121.691 120.500 0.240 0.000 2.308 8 R HA 0.739 5.078 4.340 -0.001 0.000 0.305 8 R C 0.415 176.970 176.300 0.426 0.000 1.053 8 R CA -0.131 56.137 56.100 0.281 0.000 0.957 8 R CB 0.846 31.245 30.300 0.164 0.000 1.022 8 R HN 0.908 nan 8.270 nan 0.000 0.461 9 G N 3.673 112.735 108.800 0.437 0.000 2.563 9 G HA2 0.517 4.476 3.960 -0.001 0.000 0.283 9 G HA3 0.517 4.476 3.960 -0.001 0.000 0.283 9 G C -2.035 172.912 174.900 0.077 0.000 1.309 9 G CA -0.965 44.308 45.100 0.289 0.000 1.022 9 G HN 0.682 nan 8.290 nan 0.000 0.501 10 P HA 0.223 nan 4.420 nan 0.000 0.278 10 P C 0.440 177.377 177.300 -0.604 0.000 1.258 10 P CA -0.357 62.600 63.100 -0.238 0.000 0.811 10 P CB 1.217 32.814 31.700 -0.172 0.000 1.063 11 S N 0.815 115.856 115.700 -1.097 0.000 2.611 11 S HA 0.201 4.671 4.470 -0.001 0.000 0.252 11 S C -2.037 172.206 174.600 -0.594 0.000 1.369 11 S CA -0.684 56.712 58.200 -1.340 0.000 0.975 11 S CB -1.836 60.464 63.200 -1.500 0.000 0.937 11 S HN 0.354 nan 8.310 nan 0.000 0.584 12 P HA 0.123 nan 4.420 nan 0.000 0.268 12 P C -0.286 176.803 177.300 -0.352 0.000 1.205 12 P CA -0.231 62.612 63.100 -0.428 0.000 0.771 12 P CB 0.156 31.721 31.700 -0.225 0.000 0.858 13 W N 1.589 122.875 121.300 -0.024 0.000 2.576 13 W HA 0.190 4.849 4.660 -0.001 0.000 0.270 13 W C 1.379 177.992 176.519 0.157 0.000 1.255 13 W CA 0.279 57.677 57.345 0.090 0.000 1.314 13 W CB -0.247 29.318 29.460 0.175 0.000 1.101 13 W HN 0.609 nan 8.180 nan 0.000 0.595 14 G N 0.884 109.826 108.800 0.238 0.000 2.204 14 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.244 14 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.244 14 G C -0.542 174.654 174.900 0.494 0.000 1.062 14 G CA -0.045 45.222 45.100 0.279 0.000 0.798 14 G HN 0.394 nan 8.290 nan 0.000 0.496 15 F N -1.853 118.270 119.950 0.288 0.000 2.613 15 F HA 0.876 5.402 4.527 -0.000 0.000 0.314 15 F C -0.342 175.563 175.800 0.175 0.000 1.075 15 F CA -2.157 55.962 58.000 0.199 0.000 0.945 15 F CB 1.360 40.424 39.000 0.106 0.000 1.310 15 F HN 0.167 nan 8.300 nan 0.000 0.467 16 R N 2.574 123.238 120.500 0.273 0.000 2.346 16 R HA 0.693 5.033 4.340 -0.001 0.000 0.311 16 R C -1.878 174.579 176.300 0.262 0.000 0.983 16 R CA -0.853 55.347 56.100 0.167 0.000 0.880 16 R CB 1.505 31.877 30.300 0.121 0.000 1.100 16 R HN 0.903 nan 8.270 nan 0.000 0.453 17 L N 6.311 127.655 121.223 0.202 0.000 2.307 17 L HA 0.505 4.844 4.340 -0.001 0.000 0.284 17 L C -1.003 175.999 176.870 0.220 0.000 1.023 17 L CA -0.535 54.448 54.840 0.238 0.000 0.810 17 L CB 1.781 43.956 42.059 0.193 0.000 1.231 17 L HN 0.522 nan 8.230 nan 0.000 0.423 18 V N 2.573 122.585 119.914 0.162 0.000 3.074 18 V HA 1.097 5.217 4.120 -0.001 0.000 0.314 18 V C 0.287 176.453 176.094 0.120 0.000 1.117 18 V CA 0.039 62.397 62.300 0.097 0.000 1.014 18 V CB 0.842 32.666 31.823 0.001 0.000 1.057 18 V HN 1.410 nan 8.190 nan 0.000 0.438 19 G N 0.221 109.048 108.800 0.046 0.000 2.615 19 G HA2 0.510 4.470 3.960 -0.001 0.000 0.218 19 G HA3 0.510 4.470 3.960 -0.001 0.000 0.218 19 G C 0.450 175.523 174.900 0.287 0.000 1.339 19 G CA -0.054 45.118 45.100 0.120 0.000 0.884 19 G HN 3.186 nan 8.290 nan 0.000 0.559 20 G N -2.022 106.933 108.800 0.258 0.000 2.340 20 G HA2 0.504 4.464 3.960 -0.001 0.000 0.527 20 G HA3 0.504 4.464 3.960 -0.001 0.000 0.527 20 G C 0.451 175.486 174.900 0.225 0.000 1.381 20 G CA 0.570 45.829 45.100 0.264 0.000 1.001 20 G HN 1.494 nan 8.290 nan 0.000 0.626 21 R N -0.041 120.544 120.500 0.141 0.000 2.091 21 R HA -0.144 4.196 4.340 -0.001 0.000 0.238 21 R C 2.238 178.561 176.300 0.039 0.000 1.136 21 R CA 2.587 58.733 56.100 0.076 0.000 0.959 21 R CB -0.320 30.007 30.300 0.045 0.000 0.856 21 R HN 0.653 nan 8.270 nan 0.000 0.437 22 D N -0.686 119.721 120.400 0.012 0.000 2.310 22 D HA -0.170 4.470 4.640 -0.001 0.000 0.212 22 D C 0.910 176.959 176.300 -0.417 0.000 0.965 22 D CA 0.860 54.739 54.000 -0.200 0.000 0.879 22 D CB -0.270 40.362 40.800 -0.280 0.000 0.921 22 D HN 0.338 nan 8.370 nan 0.000 0.510 23 F N 0.423 120.390 119.950 0.029 0.000 2.653 23 F HA 0.233 4.759 4.527 -0.001 0.000 0.304 23 F C 0.656 176.466 175.800 0.017 0.000 1.092 23 F CA -0.414 57.595 58.000 0.016 0.000 1.279 23 F CB 0.165 39.172 39.000 0.012 0.000 1.044 23 F HN -0.272 nan 8.300 nan 0.000 0.564 24 S N 0.807 116.575 115.700 0.114 0.000 3.614 24 S HA -0.087 4.382 4.470 -0.001 0.000 0.360 24 S C 0.113 174.769 174.600 0.093 0.000 1.023 24 S CA 0.443 58.689 58.200 0.076 0.000 1.114 24 S CB -1.679 61.547 63.200 0.043 0.000 0.907 24 S HN 0.574 nan 8.310 nan 0.000 0.470 25 A N 0.639 123.532 122.820 0.122 0.000 2.520 25 A HA 0.796 5.116 4.320 -0.001 0.000 0.298 25 A C -2.898 174.741 177.584 0.091 0.000 1.051 25 A CA -1.799 50.297 52.037 0.099 0.000 0.690 25 A CB 1.312 20.377 19.000 0.107 0.000 1.281 25 A HN 0.094 nan 8.150 nan 0.000 0.402 26 P HA 0.213 nan 4.420 nan 0.000 0.268 26 P C -0.543 176.791 177.300 0.057 0.000 1.205 26 P CA 0.093 63.222 63.100 0.049 0.000 0.771 26 P CB 0.450 32.168 31.700 0.029 0.000 0.858 27 L N 2.963 124.218 121.223 0.054 0.000 2.500 27 L HA 0.154 4.494 4.340 -0.001 0.000 0.272 27 L C 0.691 177.578 176.870 0.029 0.000 1.149 27 L CA 0.839 55.711 54.840 0.054 0.000 0.897 27 L CB -0.278 41.803 42.059 0.036 0.000 1.178 27 L HN 0.412 nan 8.230 nan 0.000 0.473 28 T N 3.960 118.540 114.554 0.042 0.000 2.909 28 T HA 0.500 4.850 4.350 -0.001 0.000 0.299 28 T C -0.136 174.590 174.700 0.044 0.000 1.073 28 T CA -0.551 61.562 62.100 0.021 0.000 0.999 28 T CB 1.831 70.711 68.868 0.021 0.000 1.098 28 T HN 0.224 nan 8.240 nan 0.000 0.477 29 I N 2.976 123.549 120.570 0.005 0.000 2.308 29 I HA 0.150 4.320 4.170 -0.001 0.000 0.293 29 I C 1.512 177.650 176.117 0.036 0.000 1.078 29 I CA -0.193 61.127 61.300 0.034 0.000 1.292 29 I CB 1.111 39.053 38.000 -0.096 0.000 1.423 29 I HN 0.816 nan 8.210 nan 0.000 0.493 30 S N 5.603 121.342 115.700 0.066 0.000 2.486 30 S HA 0.115 4.585 4.470 -0.001 0.000 0.220 30 S C 0.755 175.359 174.600 0.005 0.000 1.011 30 S CA -0.091 58.127 58.200 0.029 0.000 0.921 30 S CB 0.240 63.457 63.200 0.028 0.000 0.785 30 S HN 0.668 nan 8.310 nan 0.000 0.517 31 R N 0.162 120.668 120.500 0.011 0.000 2.566 31 R HA 0.626 4.965 4.340 -0.001 0.000 0.271 31 R C -2.337 173.919 176.300 -0.074 0.000 1.071 31 R CA -0.398 55.652 56.100 -0.084 0.000 0.915 31 R CB 1.966 32.163 30.300 -0.171 0.000 1.228 31 R HN 0.077 nan 8.270 nan 0.000 0.449 32 V N 5.020 124.868 119.914 -0.111 0.000 2.444 32 V HA 0.413 4.533 4.120 -0.001 0.000 0.294 32 V C -0.260 175.766 176.094 -0.113 0.000 1.022 32 V CA -0.835 61.450 62.300 -0.026 0.000 0.850 32 V CB 1.458 33.297 31.823 0.028 0.000 0.992 32 V HN 0.750 nan 8.190 nan 0.000 0.426 33 H N 2.927 122.060 119.070 0.105 0.000 2.683 33 H HA 0.393 4.948 4.556 -0.001 0.000 0.339 33 H C 0.601 175.968 175.328 0.065 0.000 1.081 33 H CA 0.057 56.149 56.048 0.072 0.000 1.432 33 H CB 1.436 31.236 29.762 0.063 0.000 1.462 33 H HN 0.804 nan 8.280 nan 0.000 0.557 34 A N 1.984 124.891 122.820 0.144 0.000 2.546 34 A HA 0.316 4.636 4.320 -0.001 0.000 0.243 34 A C 1.495 179.138 177.584 0.098 0.000 1.063 34 A CA 0.637 52.731 52.037 0.095 0.000 0.757 34 A CB -0.573 18.469 19.000 0.070 0.000 0.991 34 A HN 1.026 nan 8.150 nan 0.000 0.503 35 G N 1.827 110.676 108.800 0.082 0.000 2.184 35 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.264 35 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.264 35 G C 0.630 175.584 174.900 0.090 0.000 0.975 35 G CA 1.010 46.154 45.100 0.073 0.000 0.642 35 G HN 2.130 nan 8.290 nan 0.000 0.536 36 S N -0.574 115.200 115.700 0.124 0.000 2.608 36 S HA 0.507 4.976 4.470 -0.001 0.000 0.261 36 S C 1.379 176.075 174.600 0.160 0.000 1.314 36 S CA 0.453 58.743 58.200 0.151 0.000 0.992 36 S CB 1.292 64.622 63.200 0.217 0.000 0.935 36 S HN 0.372 nan 8.310 nan 0.000 0.564 37 K N 0.734 121.255 120.400 0.201 0.000 2.103 37 K HA -0.123 4.196 4.320 -0.001 0.000 0.207 37 K C 2.431 179.165 176.600 0.225 0.000 1.048 37 K CA 1.362 57.792 56.287 0.238 0.000 0.930 37 K CB -0.739 31.981 32.500 0.366 0.000 0.716 37 K HN 0.714 nan 8.250 nan 0.000 0.444 38 A N 1.646 124.629 122.820 0.272 0.000 1.877 38 A HA -0.149 4.171 4.320 -0.001 0.000 0.216 38 A C 2.412 180.056 177.584 0.100 0.000 1.186 38 A CA 1.940 54.090 52.037 0.188 0.000 0.620 38 A CB -0.773 18.407 19.000 0.300 0.000 0.822 38 A HN 0.338 nan 8.150 nan 0.000 0.443 39 A N -0.280 122.610 122.820 0.118 0.000 1.877 39 A HA -0.053 4.267 4.320 -0.001 0.000 0.216 39 A C 2.124 179.746 177.584 0.063 0.000 1.186 39 A CA 1.526 53.609 52.037 0.078 0.000 0.620 39 A CB -0.650 18.401 19.000 0.085 0.000 0.822 39 A HN 0.475 nan 8.150 nan 0.000 0.443 40 L N -1.067 120.202 121.223 0.077 0.000 2.275 40 L HA -0.111 4.228 4.340 -0.001 0.000 0.215 40 L C 2.519 179.421 176.870 0.053 0.000 1.119 40 L CA 0.799 55.677 54.840 0.063 0.000 0.790 40 L CB -0.340 41.762 42.059 0.072 0.000 0.919 40 L HN 0.453 nan 8.230 nan 0.000 0.443 41 A N -0.565 122.287 122.820 0.053 0.000 2.307 41 A HA 0.477 4.796 4.320 -0.001 0.000 0.218 41 A C 1.365 178.963 177.584 0.023 0.000 1.228 41 A CA 0.492 52.549 52.037 0.033 0.000 0.857 41 A CB -0.151 18.862 19.000 0.021 0.000 0.897 41 A HN 0.389 nan 8.150 nan 0.000 0.495 42 A N -1.277 121.559 122.820 0.026 0.000 3.002 42 A HA -0.120 4.200 4.320 -0.001 0.000 0.272 42 A C 0.009 177.606 177.584 0.022 0.000 1.421 42 A CA 0.746 52.801 52.037 0.029 0.000 0.766 42 A CB -2.526 16.498 19.000 0.040 0.000 1.034 42 A HN 0.505 nan 8.150 nan 0.000 0.541 43 L N -0.952 120.260 121.223 -0.018 0.000 2.357 43 L HA 0.609 4.948 4.340 -0.001 0.000 0.273 43 L C 0.489 177.332 176.870 -0.044 0.000 1.080 43 L CA -0.761 54.036 54.840 -0.071 0.000 0.803 43 L CB 1.751 43.709 42.059 -0.168 0.000 1.174 43 L HN 0.531 nan 8.230 nan 0.000 0.443 44 C N 1.993 121.261 119.300 -0.053 0.000 2.712 44 C HA 0.484 4.943 4.460 -0.001 0.000 0.308 44 C C -2.423 172.544 174.990 -0.040 0.000 1.201 44 C CA -1.575 57.425 59.018 -0.030 0.000 1.554 44 C CB 2.006 29.740 27.740 -0.009 0.000 2.117 44 C HN 0.475 nan 8.230 nan 0.000 0.480 45 P HA 0.267 nan 4.420 nan 0.000 0.265 45 P C 0.824 178.112 177.300 -0.020 0.000 1.193 45 P CA 1.679 64.765 63.100 -0.023 0.000 0.765 45 P CB 0.255 31.942 31.700 -0.021 0.000 0.823 46 G N 1.588 110.378 108.800 -0.017 0.000 2.199 46 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.254 46 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.254 46 G C -0.060 174.827 174.900 -0.022 0.000 0.982 46 G CA -0.284 44.808 45.100 -0.014 0.000 0.632 46 G HN 0.506 nan 8.290 nan 0.000 0.529 47 D N 0.644 121.020 120.400 -0.041 0.000 2.455 47 D HA 0.381 5.020 4.640 -0.001 0.000 0.241 47 D C 1.003 177.265 176.300 -0.063 0.000 1.138 47 D CA 0.298 54.263 54.000 -0.060 0.000 0.877 47 D CB 0.677 41.414 40.800 -0.106 0.000 1.187 47 D HN 0.322 nan 8.370 nan 0.000 0.451 48 L N 3.368 124.558 121.223 -0.055 0.000 2.264 48 L HA 0.359 4.699 4.340 -0.001 0.000 0.289 48 L C 0.415 177.241 176.870 -0.073 0.000 1.044 48 L CA -0.649 54.164 54.840 -0.045 0.000 0.807 48 L CB 0.899 42.942 42.059 -0.026 0.000 1.192 48 L HN 0.181 nan 8.230 nan 0.000 0.425 49 I N 4.065 124.592 120.570 -0.071 0.000 2.322 49 I HA 0.044 4.214 4.170 -0.001 0.000 0.292 49 I C 0.866 176.944 176.117 -0.065 0.000 1.060 49 I CA -0.233 61.011 61.300 -0.093 0.000 1.309 49 I CB 1.179 39.126 38.000 -0.088 0.000 1.415 49 I HN 0.709 nan 8.210 nan 0.000 0.492 50 Q N 5.011 124.765 119.800 -0.076 0.000 2.339 50 Q HA 0.317 4.657 4.340 -0.001 0.000 0.205 50 Q C 0.347 176.316 176.000 -0.051 0.000 0.925 50 Q CA 0.361 56.131 55.803 -0.054 0.000 0.898 50 Q CB 0.779 29.484 28.738 -0.054 0.000 1.013 50 Q HN 0.767 nan 8.270 nan 0.000 0.504 51 A N 0.420 123.199 122.820 -0.069 0.000 2.547 51 A HA 0.688 5.007 4.320 -0.001 0.000 0.297 51 A C -1.308 176.230 177.584 -0.075 0.000 1.056 51 A CA -0.615 51.387 52.037 -0.059 0.000 0.688 51 A CB 1.195 20.165 19.000 -0.051 0.000 1.282 51 A HN 0.118 nan 8.150 nan 0.000 0.400 52 I N 2.046 122.579 120.570 -0.062 0.000 2.418 52 I HA 0.297 4.466 4.170 -0.001 0.000 0.287 52 I C -0.209 175.870 176.117 -0.062 0.000 1.008 52 I CA -0.693 60.563 61.300 -0.073 0.000 1.104 52 I CB 1.574 39.540 38.000 -0.058 0.000 1.264 52 I HN 0.688 nan 8.210 nan 0.000 0.438 53 N N 5.201 123.857 118.700 -0.074 0.000 2.716 53 N HA -0.216 4.524 4.740 -0.001 0.000 0.250 53 N C 0.935 176.434 175.510 -0.018 0.000 1.033 53 N CA 1.405 54.428 53.050 -0.045 0.000 0.727 53 N CB -0.904 37.545 38.487 -0.063 0.000 0.950 53 N HN 1.177 nan 8.380 nan 0.000 0.541 54 G N -0.937 107.850 108.800 -0.023 0.000 2.179 54 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.260 54 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.260 54 G C -0.192 174.699 174.900 -0.015 0.000 0.977 54 G CA 0.612 45.703 45.100 -0.014 0.000 0.641 54 G HN 0.709 nan 8.290 nan 0.000 0.533 55 E N 0.842 121.030 120.200 -0.020 0.000 2.166 55 E HA 0.587 4.937 4.350 -0.001 0.000 0.275 55 E C 0.471 177.059 176.600 -0.020 0.000 0.941 55 E CA -0.139 56.251 56.400 -0.016 0.000 0.784 55 E CB 0.986 30.678 29.700 -0.013 0.000 1.115 55 E HN 0.196 nan 8.360 nan 0.000 0.399 56 S N 2.397 118.088 115.700 -0.015 0.000 2.560 56 S HA -0.031 4.439 4.470 -0.001 0.000 0.284 56 S C 1.080 175.672 174.600 -0.013 0.000 1.327 56 S CA 0.372 58.563 58.200 -0.016 0.000 1.055 56 S CB 0.639 63.833 63.200 -0.010 0.000 0.868 56 S HN 0.669 nan 8.310 nan 0.000 0.506 57 T N 1.304 115.849 114.554 -0.015 0.000 3.129 57 T HA 0.137 4.487 4.350 -0.001 0.000 0.251 57 T C 1.347 176.048 174.700 0.002 0.000 1.117 57 T CA 0.528 62.623 62.100 -0.009 0.000 1.034 57 T CB -0.175 68.684 68.868 -0.014 0.000 0.968 57 T HN 0.802 nan 8.240 nan 0.000 0.526 58 E N 1.380 121.580 120.200 0.001 0.000 2.086 58 E HA -0.149 4.200 4.350 -0.001 0.000 0.200 58 E C 1.268 177.876 176.600 0.013 0.000 1.012 58 E CA 1.258 57.662 56.400 0.006 0.000 0.812 58 E CB -0.189 29.513 29.700 0.003 0.000 0.743 58 E HN 0.571 nan 8.360 nan 0.000 0.453 59 L N 0.571 121.801 121.223 0.012 0.000 2.818 59 L HA 0.286 4.625 4.340 -0.001 0.000 0.243 59 L C 0.271 177.153 176.870 0.021 0.000 1.185 59 L CA -0.497 54.353 54.840 0.016 0.000 0.988 59 L CB 0.298 42.363 42.059 0.010 0.000 1.292 59 L HN 0.165 nan 8.230 nan 0.000 0.519 60 M N 0.947 120.561 119.600 0.024 0.000 2.217 60 M HA 0.121 4.600 4.480 -0.001 0.000 0.354 60 M C 0.907 177.241 176.300 0.057 0.000 1.225 60 M CA 0.119 55.437 55.300 0.030 0.000 1.137 60 M CB 1.190 33.801 32.600 0.018 0.000 1.576 60 M HN 0.164 nan 8.290 nan 0.000 0.461 61 T N -2.028 112.566 114.554 0.066 0.000 2.788 61 T HA 0.061 4.411 4.350 -0.001 0.000 0.287 61 T C 0.932 175.728 174.700 0.159 0.000 1.007 61 T CA -0.274 61.898 62.100 0.120 0.000 1.005 61 T CB 0.679 69.608 68.868 0.102 0.000 1.012 61 T HN 0.773 nan 8.240 nan 0.000 0.530 62 H N 0.178 119.365 119.070 0.195 0.000 2.289 62 H HA -0.078 4.478 4.556 -0.001 0.000 0.296 62 H C 1.902 177.297 175.328 0.111 0.000 1.091 62 H CA 2.265 58.415 56.048 0.170 0.000 1.274 62 H CB -0.380 29.522 29.762 0.234 0.000 1.364 62 H HN 0.455 nan 8.280 nan 0.000 0.490 63 L N 0.892 122.238 121.223 0.206 0.000 2.079 63 L HA -0.139 4.201 4.340 -0.001 0.000 0.210 63 L C 2.033 178.922 176.870 0.032 0.000 1.081 63 L CA 1.895 56.802 54.840 0.112 0.000 0.752 63 L CB -0.577 41.560 42.059 0.131 0.000 0.896 63 L HN 0.408 nan 8.230 nan 0.000 0.433 64 E N -0.678 119.542 120.200 0.034 0.000 2.077 64 E HA -0.214 4.136 4.350 -0.001 0.000 0.193 64 E C 2.181 178.774 176.600 -0.012 0.000 0.989 64 E CA 1.176 57.584 56.400 0.014 0.000 0.800 64 E CB -0.305 29.407 29.700 0.021 0.000 0.746 64 E HN 0.658 nan 8.360 nan 0.000 0.452 65 A N 1.130 123.926 122.820 -0.039 0.000 1.873 65 A HA -0.259 4.060 4.320 -0.001 0.000 0.215 65 A C 2.142 179.679 177.584 -0.078 0.000 1.186 65 A CA 1.525 53.525 52.037 -0.063 0.000 0.616 65 A CB -0.537 18.411 19.000 -0.087 0.000 0.823 65 A HN 0.214 nan 8.150 nan 0.000 0.442 66 Q N -0.271 119.443 119.800 -0.144 0.000 2.030 66 Q HA -0.260 4.080 4.340 -0.001 0.000 0.204 66 Q C 1.815 177.801 176.000 -0.022 0.000 0.986 66 Q CA 2.010 57.751 55.803 -0.103 0.000 0.843 66 Q CB -0.245 28.425 28.738 -0.113 0.000 0.904 66 Q HN 0.641 nan 8.270 nan 0.000 0.420 67 N N -0.225 118.469 118.700 -0.010 0.000 2.104 67 N HA -0.144 4.595 4.740 -0.001 0.000 0.190 67 N C 1.886 177.404 175.510 0.013 0.000 1.024 67 N CA 1.403 54.458 53.050 0.009 0.000 0.853 67 N CB -0.408 38.086 38.487 0.012 0.000 1.008 67 N HN 0.088 nan 8.380 nan 0.000 0.424 68 R N 0.502 121.003 120.500 0.003 0.000 2.090 68 R HA 0.184 4.523 4.340 -0.001 0.000 0.228 68 R C 2.413 178.715 176.300 0.003 0.000 1.110 68 R CA 0.393 56.492 56.100 -0.002 0.000 0.973 68 R CB -1.072 29.220 30.300 -0.013 0.000 0.869 68 R HN 0.401 nan 8.270 nan 0.000 0.440 69 I N 0.894 121.476 120.570 0.021 0.000 2.361 69 I HA -0.206 3.963 4.170 -0.001 0.000 0.251 69 I C 1.803 178.021 176.117 0.168 0.000 1.133 69 I CA 1.576 62.913 61.300 0.061 0.000 1.413 69 I CB -0.176 37.887 38.000 0.104 0.000 1.073 69 I HN 0.222 nan 8.210 nan 0.000 0.424 70 K N 0.633 121.109 120.400 0.126 0.000 2.437 70 K HA 0.140 4.460 4.320 -0.001 0.000 0.198 70 K C 1.836 178.484 176.600 0.080 0.000 1.024 70 K CA 0.315 56.681 56.287 0.131 0.000 1.148 70 K CB 0.235 32.774 32.500 0.065 0.000 0.860 70 K HN 0.309 nan 8.250 nan 0.000 0.515 71 G N 0.823 109.654 108.800 0.052 0.000 2.402 71 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.216 71 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.216 71 G C 0.426 175.335 174.900 0.015 0.000 1.162 71 G CA 0.338 45.450 45.100 0.020 0.000 0.777 71 G HN 0.410 nan 8.290 nan 0.000 0.539 72 C N -1.475 117.825 119.300 -0.001 0.000 2.411 72 C HA 0.714 5.174 4.460 -0.001 0.000 0.330 72 C C 1.809 176.853 174.990 0.090 0.000 1.224 72 C CA 0.238 59.255 59.018 -0.001 0.000 1.770 72 C CB 0.585 28.233 27.740 -0.153 0.000 2.297 72 C HN 0.689 nan 8.230 nan 0.000 0.507 73 H N 1.416 120.542 119.070 0.093 0.000 2.343 73 H HA 0.065 4.620 4.556 -0.001 0.000 0.303 73 H C 1.754 177.178 175.328 0.159 0.000 1.068 73 H CA 2.428 58.533 56.048 0.094 0.000 1.359 73 H CB -0.976 28.815 29.762 0.048 0.000 1.402 73 H HN 0.943 nan 8.280 nan 0.000 0.515 74 D N 0.595 121.112 120.400 0.194 0.000 2.219 74 D HA 0.073 4.713 4.640 -0.001 0.000 0.205 74 D C 1.007 177.552 176.300 0.409 0.000 0.970 74 D CA 1.395 55.548 54.000 0.256 0.000 0.851 74 D CB -0.295 40.653 40.800 0.246 0.000 0.943 74 D HN 1.047 nan 8.370 nan 0.000 0.488 75 H N -3.455 115.786 119.070 0.285 0.000 2.950 75 H HA 0.594 5.149 4.556 -0.001 0.000 0.307 75 H C -2.231 173.113 175.328 0.027 0.000 1.403 75 H CA -1.060 55.127 56.048 0.231 0.000 1.145 75 H CB 0.861 30.675 29.762 0.085 0.000 1.844 75 H HN 0.326 nan 8.280 nan 0.000 0.515 76 L N 0.986 121.973 121.223 -0.392 0.000 2.455 76 L HA 0.577 4.917 4.340 -0.001 0.000 0.264 76 L C -1.168 175.524 176.870 -0.297 0.000 0.968 76 L CA 0.099 54.588 54.840 -0.584 0.000 0.827 76 L CB 2.454 43.795 42.059 -1.197 0.000 1.317 76 L HN 0.876 nan 8.230 nan 0.000 0.407 77 T N 5.699 120.144 114.554 -0.182 0.000 2.807 77 T HA 0.686 5.036 4.350 -0.001 0.000 0.279 77 T C -0.725 173.880 174.700 -0.158 0.000 0.993 77 T CA -0.323 61.711 62.100 -0.110 0.000 0.970 77 T CB 1.015 69.880 68.868 -0.004 0.000 0.950 77 T HN 0.460 nan 8.240 nan 0.000 0.441 78 L N 2.115 123.228 121.223 -0.183 0.000 2.365 78 L HA 0.635 4.975 4.340 -0.001 0.000 0.273 78 L C 0.155 176.908 176.870 -0.195 0.000 1.000 78 L CA -0.933 53.788 54.840 -0.198 0.000 0.819 78 L CB 2.148 44.045 42.059 -0.270 0.000 1.284 78 L HN 0.547 nan 8.230 nan 0.000 0.418 79 S N 2.734 118.331 115.700 -0.172 0.000 2.429 79 S HA 0.706 5.176 4.470 -0.001 0.000 0.302 79 S C -0.612 173.861 174.600 -0.212 0.000 1.115 79 S CA -0.590 57.500 58.200 -0.184 0.000 1.095 79 S CB 0.870 64.002 63.200 -0.113 0.000 0.987 79 S HN 0.417 nan 8.310 nan 0.000 0.474 80 V N 2.667 122.395 119.914 -0.311 0.000 2.962 80 V HA 1.004 5.123 4.120 -0.001 0.000 0.313 80 V C -0.358 175.618 176.094 -0.197 0.000 1.099 80 V CA -0.706 61.435 62.300 -0.266 0.000 0.971 80 V CB 1.508 33.147 31.823 -0.307 0.000 1.028 80 V HN 0.951 nan 8.190 nan 0.000 0.430 81 S N 2.642 118.290 115.700 -0.088 0.000 2.661 81 S HA 0.807 5.277 4.470 -0.001 0.000 0.285 81 S C -0.780 173.820 174.600 0.000 0.000 1.138 81 S CA -1.189 57.006 58.200 -0.009 0.000 0.855 81 S CB 2.269 65.465 63.200 -0.006 0.000 1.136 81 S HN 0.901 nan 8.310 nan 0.000 0.484 82 R N 0.950 121.463 120.500 0.021 0.000 2.532 82 R HA 0.611 4.951 4.340 -0.001 0.000 0.272 82 R C -2.675 173.628 176.300 0.005 0.000 1.032 82 R CA -2.465 53.642 56.100 0.012 0.000 1.089 82 R CB -0.353 29.958 30.300 0.017 0.000 1.098 82 R HN 0.553 nan 8.270 nan 0.000 0.526 83 P HA 0.014 nan 4.420 nan 0.000 0.269 83 P C -0.304 176.998 177.300 0.004 0.000 1.215 83 P CA -0.068 63.034 63.100 0.003 0.000 0.780 83 P CB 0.530 32.231 31.700 0.003 0.000 0.898 84 E N 0.753 120.955 120.200 0.004 0.000 2.418 84 E HA 0.202 4.551 4.350 -0.001 0.000 0.261 84 E C 1.403 178.004 176.600 0.003 0.000 1.070 84 E CA 0.888 57.290 56.400 0.004 0.000 0.931 84 E CB -0.176 29.526 29.700 0.003 0.000 0.954 84 E HN 0.812 nan 8.360 nan 0.000 0.439 85 G N 1.933 110.734 108.800 0.002 0.000 2.147 85 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.244 85 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.244 85 G C 0.139 175.040 174.900 0.001 0.000 1.005 85 G CA 0.653 45.754 45.100 0.002 0.000 0.713 85 G HN 0.477 nan 8.290 nan 0.000 0.515 86 E N -0.063 120.137 120.200 0.001 0.000 2.272 86 E HA 0.691 5.041 4.350 -0.001 0.000 0.269 86 E C -0.906 175.694 176.600 -0.001 0.000 0.877 86 E CA -0.545 55.856 56.400 0.000 0.000 0.755 86 E CB 1.599 31.300 29.700 0.001 0.000 1.192 86 E HN 0.115 nan 8.360 nan 0.000 0.422 87 S N 2.663 118.361 115.700 -0.002 0.000 2.541 87 S HA 0.344 4.813 4.470 -0.001 0.000 0.280 87 S C -1.541 173.056 174.600 -0.006 0.000 1.112 87 S CA -0.939 57.259 58.200 -0.004 0.000 0.925 87 S CB 1.440 64.637 63.200 -0.005 0.000 1.067 87 S HN 0.448 nan 8.310 nan 0.000 0.479 88 D N 2.430 122.825 120.400 -0.009 0.000 2.280 88 D HA 0.552 5.191 4.640 -0.001 0.000 0.236 88 D C -0.478 175.815 176.300 -0.011 0.000 1.082 88 D CA -0.161 53.833 54.000 -0.010 0.000 0.834 88 D CB 1.459 42.251 40.800 -0.013 0.000 1.100 88 D HN 0.235 nan 8.370 nan 0.000 0.486 89 L N 0.000 121.218 121.223 -0.009 0.000 2.949 89 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 89 L CA 0.000 54.835 54.840 -0.009 0.000 0.813 89 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 89 L HN 0.000 nan 8.230 nan 0.000 0.502