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 3ofc_1_X DATA FIRST_RESID 1 DATA SEQUENCE SRVCQVTGKR PVTGNNRSHA LNATKRRFLP NLHSHRFWVE SEKRFVTLRV DATA SEQUENCE SAKGMRVIDK KGIDTVLAEL RARGEKY 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 S HA 0.000 nan 4.470 nan 0.000 0.000 1 S C 0.000 174.608 174.600 0.013 0.000 0.000 1 S CA 0.000 58.208 58.200 0.013 0.000 0.000 1 S CB 0.000 63.209 63.200 0.016 0.000 0.000 2 R N 1.968 122.475 120.500 0.010 0.000 2.606 2 R HA 0.292 4.632 4.340 -0.000 0.000 0.276 2 R C -0.700 175.610 176.300 0.016 0.000 1.416 2 R CA 0.053 56.158 56.100 0.009 0.000 1.064 2 R CB -0.148 30.155 30.300 0.004 0.000 1.117 2 R HN 0.244 nan 8.270 nan 0.000 0.543 3 V N 2.995 122.922 119.914 0.021 0.000 2.610 3 V HA 0.020 4.140 4.120 -0.000 0.000 0.298 3 V C -0.103 176.010 176.094 0.033 0.000 1.067 3 V CA -1.219 61.096 62.300 0.025 0.000 0.894 3 V CB 2.023 33.861 31.823 0.024 0.000 1.015 3 V HN 0.787 nan 8.190 nan 0.000 0.432 4 C N 5.413 124.733 119.300 0.035 0.000 2.663 4 C HA 0.114 4.574 4.460 -0.000 0.000 0.398 4 C C 1.817 176.830 174.990 0.039 0.000 1.356 4 C CA 0.094 59.139 59.018 0.044 0.000 1.629 4 C CB -0.574 27.192 27.740 0.044 0.000 2.402 4 C HN 1.024 nan 8.230 nan 0.000 0.598 5 Q N 3.320 123.149 119.800 0.049 0.000 2.368 5 Q HA -0.141 4.199 4.340 -0.000 0.000 0.210 5 Q C 1.946 177.956 176.000 0.017 0.000 0.982 5 Q CA 1.610 57.438 55.803 0.042 0.000 0.884 5 Q CB 0.042 28.817 28.738 0.062 0.000 0.933 5 Q HN 0.910 nan 8.270 nan 0.000 0.460 6 V N -0.510 119.409 119.914 0.007 0.000 3.263 6 V HA 0.015 4.135 4.120 -0.000 0.000 0.248 6 V C 1.454 177.540 176.094 -0.015 0.000 1.145 6 V CA 1.584 63.870 62.300 -0.022 0.000 1.107 6 V CB 0.881 32.670 31.823 -0.056 0.000 0.797 6 V HN 0.427 nan 8.190 nan 0.000 0.467 7 T N -3.623 110.932 114.554 0.001 0.000 3.231 7 T HA 0.361 4.711 4.350 -0.000 0.000 0.292 7 T C 1.490 176.193 174.700 0.006 0.000 1.001 7 T CA 0.755 62.855 62.100 0.001 0.000 0.920 7 T CB 0.182 69.052 68.868 0.004 0.000 1.140 7 T HN 1.411 nan 8.240 nan 0.000 0.525 8 G N 1.962 110.768 108.800 0.010 0.000 2.186 8 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.266 8 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.266 8 G C 0.101 175.010 174.900 0.015 0.000 0.982 8 G CA 0.521 45.628 45.100 0.012 0.000 0.670 8 G HN 0.678 nan 8.290 nan 0.000 0.533 9 K N 1.180 121.590 120.400 0.018 0.000 2.315 9 K HA 0.261 4.581 4.320 -0.000 0.000 0.281 9 K C 1.387 178.002 176.600 0.025 0.000 1.086 9 K CA 0.158 56.458 56.287 0.021 0.000 1.042 9 K CB 0.143 32.658 32.500 0.025 0.000 0.949 9 K HN 0.742 nan 8.250 nan 0.000 0.450 10 R N 2.912 123.426 120.500 0.024 0.000 2.602 10 R HA 0.521 4.861 4.340 -0.000 0.000 0.237 10 R C -2.474 173.848 176.300 0.037 0.000 1.219 10 R CA -1.999 54.117 56.100 0.027 0.000 1.121 10 R CB -0.338 29.975 30.300 0.023 0.000 1.408 10 R HN 0.168 nan 8.270 nan 0.000 0.559 11 P HA 0.173 nan 4.420 nan 0.000 0.284 11 P C -0.883 176.462 177.300 0.075 0.000 1.258 11 P CA -0.712 62.427 63.100 0.065 0.000 0.824 11 P CB 1.340 33.072 31.700 0.053 0.000 1.038 12 V N -1.733 118.254 119.914 0.121 0.000 3.113 12 V HA 0.896 5.016 4.120 -0.000 0.000 0.316 12 V C -0.408 175.806 176.094 0.200 0.000 1.125 12 V CA -0.801 61.566 62.300 0.112 0.000 1.026 12 V CB 1.578 33.426 31.823 0.042 0.000 1.080 12 V HN 0.653 nan 8.190 nan 0.000 0.444 13 T N -0.666 113.979 114.554 0.151 0.000 2.918 13 T HA 0.961 5.311 4.350 -0.000 0.000 0.286 13 T C 0.079 174.908 174.700 0.215 0.000 1.026 13 T CA -0.089 62.117 62.100 0.176 0.000 1.031 13 T CB 1.364 70.288 68.868 0.093 0.000 1.046 13 T HN 1.860 nan 8.240 nan 0.000 0.479 14 G N 1.119 110.080 108.800 0.268 0.000 2.495 14 G HA2 0.483 4.443 3.960 -0.000 0.000 0.294 14 G HA3 0.483 4.443 3.960 -0.000 0.000 0.294 14 G C -1.580 173.436 174.900 0.193 0.000 1.397 14 G CA -0.994 44.280 45.100 0.290 0.000 0.790 14 G HN 0.719 nan 8.290 nan 0.000 0.486 15 N N -0.417 118.380 118.700 0.162 0.000 2.478 15 N HA 0.280 5.020 4.740 -0.000 0.000 0.275 15 N C 0.331 175.890 175.510 0.081 0.000 1.221 15 N CA -0.716 52.390 53.050 0.093 0.000 0.979 15 N CB 1.427 39.956 38.487 0.070 0.000 1.202 15 N HN 0.398 nan 8.380 nan 0.000 0.564 16 N N 0.622 119.345 118.700 0.039 0.000 2.482 16 N HA 0.042 4.782 4.740 -0.000 0.000 0.179 16 N C -0.667 174.870 175.510 0.044 0.000 1.039 16 N CA 0.355 53.418 53.050 0.022 0.000 0.884 16 N CB 0.193 38.675 38.487 -0.009 0.000 1.113 16 N HN 0.365 nan 8.380 nan 0.000 0.440 17 R N 1.064 121.591 120.500 0.046 0.000 2.331 17 R HA -0.102 4.238 4.340 -0.000 0.000 0.335 17 R C 0.264 176.607 176.300 0.072 0.000 1.089 17 R CA 0.172 56.305 56.100 0.055 0.000 0.921 17 R CB -2.758 27.577 30.300 0.059 0.000 2.657 17 R HN 0.409 nan 8.270 nan 0.000 0.496 18 S N 0.697 116.440 115.700 0.071 0.000 2.596 18 S HA 0.276 4.746 4.470 -0.000 0.000 0.262 18 S C 1.245 175.967 174.600 0.203 0.000 1.218 18 S CA -0.248 58.016 58.200 0.106 0.000 0.998 18 S CB 0.558 63.787 63.200 0.048 0.000 1.060 18 S HN 0.602 nan 8.310 nan 0.000 0.552 19 H N 0.710 119.783 119.070 0.006 0.000 2.321 19 H HA 0.169 4.725 4.556 0.000 0.000 0.300 19 H C 2.254 177.586 175.328 0.006 0.000 1.087 19 H CA 1.700 57.752 56.048 0.006 0.000 1.319 19 H CB -1.176 28.589 29.762 0.005 0.000 1.379 19 H HN 0.740 nan 8.280 nan 0.000 0.501 20 A N 0.427 123.332 122.820 0.142 0.000 2.259 20 A HA 0.010 4.330 4.320 -0.000 0.000 0.212 20 A C 1.160 178.777 177.584 0.054 0.000 1.178 20 A CA 0.581 52.662 52.037 0.074 0.000 0.734 20 A CB -0.821 18.208 19.000 0.049 0.000 0.774 20 A HN 0.544 nan 8.150 nan 0.000 0.481 21 L N -1.434 119.827 121.223 0.064 0.000 3.898 21 L HA -0.189 4.151 4.340 -0.000 0.000 0.407 21 L C -0.832 176.060 176.870 0.038 0.000 1.207 21 L CA -0.224 54.644 54.840 0.046 0.000 0.931 21 L CB -1.652 40.426 42.059 0.030 0.000 2.014 21 L HN 0.474 nan 8.230 nan 0.000 0.858 22 N N 1.335 120.059 118.700 0.038 0.000 2.442 22 N HA 0.440 5.180 4.740 -0.000 0.000 0.265 22 N C 0.499 176.025 175.510 0.027 0.000 1.138 22 N CA 0.712 53.778 53.050 0.028 0.000 0.956 22 N CB 1.237 39.737 38.487 0.021 0.000 1.067 22 N HN 0.354 nan 8.380 nan 0.000 0.474 23 A N 2.450 125.285 122.820 0.025 0.000 2.477 23 A HA 0.433 4.753 4.320 -0.000 0.000 0.246 23 A C 0.141 177.737 177.584 0.020 0.000 1.078 23 A CA 0.069 52.121 52.037 0.026 0.000 0.770 23 A CB -0.025 18.990 19.000 0.025 0.000 1.011 23 A HN 0.621 nan 8.150 nan 0.000 0.494 24 T N 1.651 116.216 114.554 0.019 0.000 3.071 24 T HA 0.377 4.727 4.350 -0.000 0.000 0.311 24 T C -0.619 174.088 174.700 0.012 0.000 1.042 24 T CA -1.091 61.015 62.100 0.010 0.000 1.028 24 T CB 1.224 70.092 68.868 0.000 0.000 1.068 24 T HN 0.565 nan 8.240 nan 0.000 0.451 25 K N 2.141 122.548 120.400 0.011 0.000 2.355 25 K HA 0.532 4.852 4.320 -0.000 0.000 0.270 25 K C 0.503 177.101 176.600 -0.003 0.000 1.003 25 K CA -0.149 56.148 56.287 0.017 0.000 0.957 25 K CB 0.960 33.471 32.500 0.018 0.000 0.939 25 K HN 0.956 nan 8.250 nan 0.000 0.482 26 R N 0.215 120.714 120.500 -0.002 0.000 2.826 26 R HA 0.510 4.850 4.340 -0.000 0.000 0.269 26 R C -1.161 175.117 176.300 -0.037 0.000 1.031 26 R CA -0.899 55.168 56.100 -0.056 0.000 0.900 26 R CB 0.935 31.152 30.300 -0.138 0.000 1.318 26 R HN 0.434 nan 8.270 nan 0.000 0.447 27 R N -0.337 120.098 120.500 -0.108 0.000 2.744 27 R HA 0.545 4.885 4.340 -0.000 0.000 0.279 27 R C -1.302 174.889 176.300 -0.181 0.000 0.977 27 R CA -0.679 55.403 56.100 -0.031 0.000 0.906 27 R CB 1.701 32.004 30.300 0.006 0.000 1.197 27 R HN 0.363 nan 8.270 nan 0.000 0.463 28 F N 3.560 123.512 119.950 0.004 0.000 2.443 28 F HA 0.564 5.091 4.527 0.000 0.000 0.335 28 F C 0.139 175.941 175.800 0.003 0.000 1.104 28 F CA -0.818 57.185 58.000 0.005 0.000 1.013 28 F CB 1.287 40.291 39.000 0.006 0.000 1.136 28 F HN 0.204 nan 8.300 nan 0.000 0.470 29 L N 0.682 121.993 121.223 0.146 0.000 2.469 29 L HA 0.836 5.176 4.340 -0.000 0.000 0.256 29 L C -3.031 173.879 176.870 0.067 0.000 1.006 29 L CA -2.351 52.541 54.840 0.088 0.000 0.832 29 L CB 1.635 43.719 42.059 0.042 0.000 1.421 29 L HN 0.240 nan 8.230 nan 0.000 0.410 30 P HA 0.210 nan 4.420 nan 0.000 0.274 30 P C -0.892 176.422 177.300 0.024 0.000 1.231 30 P CA -0.321 62.806 63.100 0.044 0.000 0.790 30 P CB 0.452 32.173 31.700 0.036 0.000 0.951 31 N N 1.930 120.658 118.700 0.047 0.000 2.671 31 N HA 0.094 4.834 4.740 -0.000 0.000 0.274 31 N C -0.781 174.757 175.510 0.047 0.000 1.188 31 N CA 0.136 53.217 53.050 0.052 0.000 1.065 31 N CB -1.010 37.557 38.487 0.134 0.000 1.415 31 N HN 0.203 nan 8.380 nan 0.000 0.511 32 L N 1.857 123.023 121.223 -0.094 0.000 2.439 32 L HA 0.345 4.685 4.340 -0.000 0.000 0.259 32 L C 1.476 178.134 176.870 -0.352 0.000 1.129 32 L CA -0.115 54.676 54.840 -0.082 0.000 0.803 32 L CB 0.834 42.862 42.059 -0.052 0.000 1.161 32 L HN 0.435 nan 8.230 nan 0.000 0.462 33 H N -1.396 117.709 119.070 0.059 0.000 3.840 33 H HA 0.074 4.630 4.556 -0.000 0.000 0.253 33 H C -0.239 175.128 175.328 0.065 0.000 1.059 33 H CA 0.747 56.829 56.048 0.057 0.000 1.141 33 H CB 0.591 30.387 29.762 0.057 0.000 1.385 33 H HN 0.666 nan 8.280 nan 0.000 0.744 34 S N 1.691 117.501 115.700 0.184 0.000 3.459 34 S HA -0.230 4.240 4.470 -0.000 0.000 0.622 34 S C -0.508 174.167 174.600 0.125 0.000 0.790 34 S CA 0.546 58.836 58.200 0.149 0.000 1.329 34 S CB -1.537 61.715 63.200 0.086 0.000 1.315 34 S HN 0.694 nan 8.310 nan 0.000 0.683 35 H N 2.941 121.992 119.070 -0.030 0.000 2.821 35 H HA 0.530 5.086 4.556 0.000 0.000 0.373 35 H C -0.256 174.872 175.328 -0.333 0.000 1.165 35 H CA -1.125 54.758 56.048 -0.274 0.000 1.154 35 H CB 1.611 31.051 29.762 -0.536 0.000 1.765 35 H HN 0.759 nan 8.280 nan 0.000 0.549 36 R N 3.823 123.852 120.500 -0.786 0.000 2.230 36 R HA 0.197 4.537 4.340 -0.000 0.000 0.337 36 R C -0.970 175.168 176.300 -0.270 0.000 1.063 36 R CA -0.496 55.343 56.100 -0.434 0.000 0.935 36 R CB -0.013 29.913 30.300 -0.623 0.000 1.121 36 R HN 0.222 nan 8.270 nan 0.000 0.486 37 F N 3.135 123.261 119.950 0.293 0.000 2.394 37 F HA 0.217 4.744 4.527 -0.000 0.000 0.340 37 F C 0.415 176.569 175.800 0.590 0.000 1.105 37 F CA -0.400 57.844 58.000 0.407 0.000 1.124 37 F CB 0.737 39.892 39.000 0.257 0.000 1.145 37 F HN 0.389 nan 8.300 nan 0.000 0.505 38 W N 5.382 127.031 121.300 0.581 0.000 2.351 38 W HA 0.429 5.089 4.660 -0.000 0.000 0.311 38 W C 0.090 176.683 176.519 0.122 0.000 1.168 38 W CA -0.745 56.739 57.345 0.232 0.000 1.200 38 W CB 1.650 31.166 29.460 0.093 0.000 1.221 38 W HN 0.493 nan 8.180 nan 0.000 0.519 39 V N 1.905 121.248 119.914 -0.952 0.000 2.788 39 V HA 0.053 4.173 4.120 -0.000 0.000 0.241 39 V C 1.404 177.087 176.094 -0.686 0.000 1.083 39 V CA 1.808 63.733 62.300 -0.626 0.000 1.103 39 V CB -0.152 31.407 31.823 -0.441 0.000 0.800 39 V HN 0.909 nan 8.190 nan 0.000 0.476 40 E N 0.816 120.287 120.200 -1.215 0.000 4.807 40 E HA -0.466 3.884 4.350 -0.000 0.000 0.171 40 E C 1.644 178.102 176.600 -0.236 0.000 1.266 40 E CA 1.840 58.006 56.400 -0.390 0.000 2.327 40 E CB -1.935 27.826 29.700 0.103 0.000 1.829 40 E HN 0.754 nan 8.360 nan 0.000 0.414 41 S N -0.122 115.458 115.700 -0.201 0.000 2.462 41 S HA -0.201 4.269 4.470 -0.000 0.000 0.243 41 S C 1.357 175.874 174.600 -0.138 0.000 1.003 41 S CA 2.045 60.170 58.200 -0.125 0.000 0.970 41 S CB -0.151 62.989 63.200 -0.100 0.000 0.762 41 S HN 0.492 nan 8.310 nan 0.000 0.510 42 E N -0.798 119.260 120.200 -0.237 0.000 2.641 42 E HA 0.266 4.616 4.350 -0.000 0.000 0.224 42 E C -0.568 175.876 176.600 -0.259 0.000 0.951 42 E CA -0.273 56.011 56.400 -0.194 0.000 1.102 42 E CB 0.567 30.181 29.700 -0.145 0.000 1.091 42 E HN 0.230 nan 8.360 nan 0.000 0.507 43 K N 1.370 121.523 120.400 -0.411 0.000 4.007 43 K HA -0.223 4.097 4.320 -0.000 0.000 0.279 43 K C -0.677 175.688 176.600 -0.392 0.000 0.919 43 K CA 0.787 56.850 56.287 -0.373 0.000 0.800 43 K CB -0.928 31.555 32.500 -0.027 0.000 1.572 43 K HN 0.224 nan 8.250 nan 0.000 0.443 44 R N -0.035 119.954 120.500 -0.851 0.000 2.765 44 R HA 0.361 4.701 4.340 -0.000 0.000 0.277 44 R C -1.497 174.552 176.300 -0.418 0.000 1.028 44 R CA -0.805 55.073 56.100 -0.371 0.000 0.860 44 R CB 0.696 30.901 30.300 -0.157 0.000 1.270 44 R HN 0.049 nan 8.270 nan 0.000 0.484 45 F N 3.164 123.170 119.950 0.093 0.000 2.291 45 F HA 0.243 4.770 4.527 -0.000 0.000 0.368 45 F C 0.462 176.331 175.800 0.116 0.000 1.085 45 F CA -0.909 57.182 58.000 0.152 0.000 1.165 45 F CB 1.709 40.831 39.000 0.203 0.000 1.429 45 F HN 0.266 nan 8.300 nan 0.000 0.503 46 V N 1.085 121.179 119.914 0.299 0.000 2.521 46 V HA 0.278 4.398 4.120 -0.000 0.000 0.286 46 V C 0.214 176.514 176.094 0.343 0.000 1.034 46 V CA -0.086 62.392 62.300 0.295 0.000 1.045 46 V CB 1.059 33.063 31.823 0.302 0.000 0.974 46 V HN 0.693 nan 8.190 nan 0.000 0.480 47 T N 6.734 121.450 114.554 0.271 0.000 3.155 47 T HA 0.533 4.883 4.350 -0.000 0.000 0.384 47 T C -0.427 174.414 174.700 0.234 0.000 1.351 47 T CA -0.510 61.727 62.100 0.230 0.000 1.198 47 T CB -0.452 68.473 68.868 0.095 0.000 1.106 47 T HN 0.667 nan 8.240 nan 0.000 0.564 48 L N 3.148 124.576 121.223 0.341 0.000 2.417 48 L HA 0.511 4.851 4.340 -0.000 0.000 0.268 48 L C 1.179 178.197 176.870 0.247 0.000 1.158 48 L CA -0.750 54.252 54.840 0.271 0.000 0.819 48 L CB 0.608 42.821 42.059 0.256 0.000 1.112 48 L HN 0.442 nan 8.230 nan 0.000 0.458 49 R N 2.374 122.975 120.500 0.167 0.000 2.429 49 R HA 0.337 4.677 4.340 -0.000 0.000 0.302 49 R C -1.325 175.062 176.300 0.144 0.000 1.268 49 R CA -0.196 55.987 56.100 0.137 0.000 1.090 49 R CB 0.117 30.469 30.300 0.087 0.000 1.102 49 R HN 0.424 nan 8.270 nan 0.000 0.522 50 V N 3.521 123.553 119.914 0.197 0.000 2.555 50 V HA 0.220 4.340 4.120 -0.000 0.000 0.302 50 V C -0.030 176.169 176.094 0.175 0.000 1.038 50 V CA -0.664 61.751 62.300 0.192 0.000 0.887 50 V CB 2.105 34.103 31.823 0.292 0.000 0.991 50 V HN 0.864 nan 8.190 nan 0.000 0.434 51 S N 4.529 120.305 115.700 0.127 0.000 2.548 51 S HA 0.651 5.121 4.470 -0.000 0.000 0.277 51 S C 0.319 174.999 174.600 0.134 0.000 1.315 51 S CA -0.105 58.171 58.200 0.127 0.000 1.050 51 S CB 1.240 64.488 63.200 0.080 0.000 0.918 51 S HN 1.415 nan 8.310 nan 0.000 0.497 52 A N 2.788 125.704 122.820 0.161 0.000 2.586 52 A HA 0.340 4.660 4.320 -0.000 0.000 0.231 52 A C 1.284 178.908 177.584 0.067 0.000 1.055 52 A CA 0.620 52.712 52.037 0.092 0.000 0.756 52 A CB -0.258 18.789 19.000 0.079 0.000 0.988 52 A HN 1.273 nan 8.150 nan 0.000 0.509 53 K N 0.220 120.645 120.400 0.042 0.000 6.337 53 K HA -0.192 4.128 4.320 -0.000 0.000 0.470 53 K C 1.518 178.131 176.600 0.022 0.000 0.352 53 K CA 2.299 58.603 56.287 0.028 0.000 1.970 53 K CB -1.900 30.618 32.500 0.030 0.000 0.581 53 K HN 1.442 nan 8.250 nan 0.000 0.722 54 G N 2.072 110.892 108.800 0.032 0.000 2.505 54 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.220 54 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.220 54 G C 1.742 176.653 174.900 0.019 0.000 1.145 54 G CA 1.707 46.819 45.100 0.020 0.000 0.761 54 G HN 0.414 nan 8.290 nan 0.000 0.571 55 M N -0.134 119.503 119.600 0.061 0.000 2.065 55 M HA -0.064 4.416 4.480 -0.000 0.000 0.259 55 M C 2.823 179.140 176.300 0.029 0.000 1.069 55 M CA 1.389 56.736 55.300 0.079 0.000 1.110 55 M CB -0.482 32.150 32.600 0.053 0.000 1.328 55 M HN 0.177 nan 8.290 nan 0.000 0.405 56 R N -0.307 120.202 120.500 0.015 0.000 2.159 56 R HA -0.106 4.234 4.340 -0.000 0.000 0.237 56 R C 2.036 178.331 176.300 -0.008 0.000 1.131 56 R CA 1.148 57.250 56.100 0.004 0.000 0.982 56 R CB -0.576 29.727 30.300 0.004 0.000 0.868 56 R HN 0.300 nan 8.270 nan 0.000 0.453 57 V N 0.757 120.660 119.914 -0.019 0.000 2.488 57 V HA -0.160 3.960 4.120 -0.000 0.000 0.246 57 V C 2.077 178.132 176.094 -0.064 0.000 1.046 57 V CA 1.129 63.407 62.300 -0.037 0.000 1.053 57 V CB -0.249 31.550 31.823 -0.039 0.000 0.679 57 V HN 0.099 nan 8.190 nan 0.000 0.458 58 I N 0.768 121.279 120.570 -0.097 0.000 2.286 58 I HA -0.217 3.953 4.170 -0.000 0.000 0.248 58 I C 1.945 178.016 176.117 -0.077 0.000 1.115 58 I CA 1.579 62.785 61.300 -0.157 0.000 1.392 58 I CB -0.565 37.242 38.000 -0.323 0.000 1.065 58 I HN 0.299 nan 8.210 nan 0.000 0.418 59 D N -0.152 120.234 120.400 -0.025 0.000 2.310 59 D HA -0.149 4.491 4.640 -0.000 0.000 0.212 59 D C 2.097 178.394 176.300 -0.004 0.000 0.965 59 D CA 0.831 54.835 54.000 0.007 0.000 0.879 59 D CB 0.031 40.844 40.800 0.021 0.000 0.921 59 D HN 0.320 nan 8.370 nan 0.000 0.510 60 K N 0.395 120.783 120.400 -0.019 0.000 2.274 60 K HA 0.085 4.405 4.320 -0.000 0.000 0.219 60 K C 1.740 178.324 176.600 -0.027 0.000 1.058 60 K CA 0.028 56.304 56.287 -0.018 0.000 0.920 60 K CB 0.275 32.765 32.500 -0.017 0.000 1.124 60 K HN -0.177 nan 8.250 nan 0.000 0.464 61 K N 0.097 120.472 120.400 -0.040 0.000 2.103 61 K HA -0.059 4.261 4.320 -0.000 0.000 0.207 61 K C 0.229 176.796 176.600 -0.056 0.000 1.048 61 K CA 1.112 57.370 56.287 -0.048 0.000 0.930 61 K CB -0.131 32.333 32.500 -0.059 0.000 0.716 61 K HN 0.530 nan 8.250 nan 0.000 0.444 62 G N 0.295 109.053 108.800 -0.070 0.000 3.067 62 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.686 62 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.686 62 G C 0.386 175.214 174.900 -0.119 0.000 1.119 62 G CA -0.393 44.664 45.100 -0.072 0.000 0.790 62 G HN 0.109 nan 8.290 nan 0.000 0.605 63 I N 0.408 120.895 120.570 -0.139 0.000 2.248 63 I HA -0.171 3.999 4.170 -0.000 0.000 0.248 63 I C 2.146 178.141 176.117 -0.204 0.000 1.107 63 I CA 1.583 62.752 61.300 -0.219 0.000 1.373 63 I CB -0.272 37.618 38.000 -0.184 0.000 1.055 63 I HN 0.480 nan 8.210 nan 0.000 0.418 64 D N 0.968 121.283 120.400 -0.141 0.000 2.178 64 D HA -0.108 4.532 4.640 -0.000 0.000 0.201 64 D C 2.270 178.498 176.300 -0.121 0.000 0.980 64 D CA 1.799 55.722 54.000 -0.127 0.000 0.842 64 D CB -0.076 40.675 40.800 -0.083 0.000 0.948 64 D HN 0.432 nan 8.370 nan 0.000 0.472 65 T N -0.277 114.211 114.554 -0.110 0.000 2.978 65 T HA -0.006 4.344 4.350 -0.000 0.000 0.262 65 T C 2.276 176.906 174.700 -0.117 0.000 1.063 65 T CA 0.293 62.337 62.100 -0.093 0.000 1.140 65 T CB 0.032 68.856 68.868 -0.072 0.000 0.886 65 T HN -0.029 nan 8.240 nan 0.000 0.470 66 V N 1.996 121.813 119.914 -0.161 0.000 2.302 66 V HA 0.007 4.127 4.120 -0.000 0.000 0.243 66 V C 2.471 178.426 176.094 -0.232 0.000 1.036 66 V CA 1.192 63.382 62.300 -0.184 0.000 1.020 66 V CB -0.789 30.895 31.823 -0.230 0.000 0.657 66 V HN 0.418 nan 8.190 nan 0.000 0.453 67 L N 0.461 121.475 121.223 -0.348 0.000 2.353 67 L HA -0.098 4.242 4.340 -0.000 0.000 0.220 67 L C 2.693 179.387 176.870 -0.293 0.000 1.133 67 L CA 1.090 55.586 54.840 -0.573 0.000 0.798 67 L CB -1.013 40.480 42.059 -0.943 0.000 0.922 67 L HN 0.363 nan 8.230 nan 0.000 0.445 68 A N 0.447 123.167 122.820 -0.166 0.000 1.845 68 A HA -0.146 4.174 4.320 -0.000 0.000 0.215 68 A C 1.281 178.843 177.584 -0.036 0.000 1.195 68 A CA 0.850 52.847 52.037 -0.066 0.000 0.616 68 A CB -0.433 18.530 19.000 -0.061 0.000 0.832 68 A HN 0.437 nan 8.150 nan 0.000 0.443 69 E N -0.929 119.238 120.200 -0.056 0.000 2.470 69 E HA 0.262 4.612 4.350 -0.000 0.000 0.258 69 E C 0.763 177.354 176.600 -0.015 0.000 1.295 69 E CA 0.313 56.693 56.400 -0.033 0.000 1.032 69 E CB 0.106 29.778 29.700 -0.046 0.000 0.980 69 E HN 0.395 nan 8.360 nan 0.000 0.500 70 L N -2.153 119.077 121.223 0.013 0.000 3.519 70 L HA -0.474 3.866 4.340 -0.000 0.000 0.056 70 L C 2.161 179.093 176.870 0.103 0.000 4.396 70 L CA 1.965 56.842 54.840 0.062 0.000 0.548 70 L CB -1.535 40.575 42.059 0.086 0.000 3.530 70 L HN 0.566 nan 8.230 nan 0.000 0.816 71 R N 0.887 121.487 120.500 0.167 0.000 2.136 71 R HA -0.188 4.152 4.340 -0.000 0.000 0.242 71 R C 2.085 178.428 176.300 0.073 0.000 1.131 71 R CA 2.679 58.874 56.100 0.158 0.000 0.937 71 R CB -0.541 29.877 30.300 0.197 0.000 0.863 71 R HN 0.635 nan 8.270 nan 0.000 0.435 72 A N -0.176 122.673 122.820 0.049 0.000 2.209 72 A HA -0.074 4.246 4.320 -0.000 0.000 0.212 72 A C 2.005 179.602 177.584 0.021 0.000 1.158 72 A CA 1.264 53.317 52.037 0.026 0.000 0.742 72 A CB -0.420 18.587 19.000 0.013 0.000 0.790 72 A HN 0.477 nan 8.150 nan 0.000 0.472 73 R N -1.916 118.601 120.500 0.027 0.000 2.308 73 R HA 0.306 4.646 4.340 -0.000 0.000 0.202 73 R C 1.242 177.556 176.300 0.024 0.000 0.898 73 R CA 1.198 57.311 56.100 0.021 0.000 1.046 73 R CB 0.108 30.420 30.300 0.019 0.000 1.026 73 R HN 0.551 nan 8.270 nan 0.000 0.512 74 G N 0.419 109.238 108.800 0.032 0.000 2.307 74 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.210 74 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.210 74 G C -0.296 174.623 174.900 0.033 0.000 1.005 74 G CA -0.057 45.058 45.100 0.025 0.000 0.634 74 G HN 0.387 nan 8.290 nan 0.000 0.496 75 E N 1.433 121.663 120.200 0.050 0.000 2.461 75 E HA 0.213 4.563 4.350 -0.000 0.000 0.263 75 E C 1.495 178.138 176.600 0.072 0.000 1.143 75 E CA 0.767 57.206 56.400 0.064 0.000 0.994 75 E CB 0.444 30.192 29.700 0.081 0.000 0.973 75 E HN 0.683 nan 8.360 nan 0.000 0.457 76 K N 1.653 122.090 120.400 0.063 0.000 2.005 76 K HA -0.132 4.188 4.320 -0.000 0.000 0.214 76 K C 0.688 177.288 176.600 0.000 0.000 1.030 76 K CA 0.584 56.879 56.287 0.012 0.000 0.955 76 K CB -0.665 31.844 32.500 0.014 0.000 0.767 76 K HN 0.620 nan 8.250 nan 0.000 0.446 77 Y N 0.000 120.312 120.300 0.020 0.000 0.000 77 Y HA 0.000 4.550 4.550 -0.000 0.000 0.000 77 Y CA 0.000 58.116 58.100 0.026 0.000 0.000 77 Y CB 0.000 38.470 38.460 0.016 0.000 0.000 77 Y HN 0.000 nan 8.280 nan 0.000 0.000