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 1sfk_1_C DATA FIRST_RESID 24 DATA SEQUENCE LSLTGLKRAM LSLIDGRGPT RFVLALLAFF RFTAIAPTRA VLDRWRSVNK DATA SEQUENCE QTAMKHLLSF KKELGTLTSA INR 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 24 L HA 0.000 nan 4.340 nan 0.000 0.000 24 L C 0.000 176.868 176.870 -0.004 0.000 0.000 24 L CA 0.000 54.838 54.840 -0.004 0.000 0.000 24 L CB 0.000 42.058 42.059 -0.002 0.000 0.000 25 S N 2.760 118.458 115.700 -0.003 0.000 3.679 25 S HA 0.332 4.802 4.470 -0.000 0.000 0.178 25 S C -0.366 174.233 174.600 -0.002 0.000 0.971 25 S CA 0.289 58.487 58.200 -0.002 0.000 1.090 25 S CB -1.743 61.456 63.200 -0.001 0.000 1.529 25 S HN 0.285 nan 8.310 nan 0.000 0.480 26 L N 0.446 121.667 121.223 -0.003 0.000 2.534 26 L HA 0.308 4.648 4.340 -0.000 0.000 0.259 26 L C 0.954 177.823 176.870 -0.002 0.000 1.108 26 L CA -0.611 54.228 54.840 -0.003 0.000 0.905 26 L CB 0.658 42.714 42.059 -0.005 0.000 1.138 26 L HN 0.150 nan 8.230 nan 0.000 0.475 27 T N -0.659 113.896 114.554 0.001 0.000 2.746 27 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 27 T C 1.645 176.349 174.700 0.007 0.000 1.039 27 T CA 1.547 63.647 62.100 0.000 0.000 1.142 27 T CB -0.070 68.800 68.868 0.003 0.000 0.866 27 T HN 0.737 nan 8.240 nan 0.000 0.444 28 G N 0.232 109.047 108.800 0.025 0.000 3.332 28 G HA2 0.381 4.341 3.960 -0.000 0.000 0.242 28 G HA3 0.381 4.341 3.960 -0.000 0.000 0.242 28 G C 0.915 175.856 174.900 0.067 0.000 1.276 28 G CA -0.224 44.916 45.100 0.066 0.000 0.988 28 G HN 0.365 nan 8.290 nan 0.000 0.517 29 L N -0.903 120.334 121.223 0.023 0.000 2.588 29 L HA 0.183 4.523 4.340 -0.000 0.000 0.194 29 L C 1.803 178.665 176.870 -0.014 0.000 1.070 29 L CA 0.241 55.086 54.840 0.008 0.000 0.852 29 L CB 0.075 42.130 42.059 -0.007 0.000 1.199 29 L HN 0.005 nan 8.230 nan 0.000 0.486 30 K N 1.459 121.843 120.400 -0.027 0.000 2.362 30 K HA -0.186 4.134 4.320 -0.000 0.000 0.202 30 K C 1.714 178.269 176.600 -0.075 0.000 1.045 30 K CA 1.370 57.632 56.287 -0.041 0.000 0.936 30 K CB -0.531 31.948 32.500 -0.035 0.000 0.747 30 K HN 0.555 nan 8.250 nan 0.000 0.467 31 R N -0.374 120.053 120.500 -0.121 0.000 2.175 31 R HA 0.321 4.661 4.340 -0.000 0.000 0.202 31 R C 2.111 178.230 176.300 -0.301 0.000 1.018 31 R CA 0.725 56.682 56.100 -0.237 0.000 1.029 31 R CB -0.526 29.562 30.300 -0.353 0.000 0.959 31 R HN 0.020 nan 8.270 nan 0.000 0.480 32 A N 1.264 123.983 122.820 -0.168 0.000 2.119 32 A HA 0.083 4.403 4.320 -0.000 0.000 0.217 32 A C 1.977 179.558 177.584 -0.004 0.000 1.153 32 A CA 0.754 52.815 52.037 0.039 0.000 0.692 32 A CB -0.355 18.778 19.000 0.222 0.000 0.799 32 A HN 0.211 nan 8.150 nan 0.000 0.458 33 M N -0.834 118.745 119.600 -0.035 0.000 2.111 33 M HA -0.014 4.466 4.480 -0.000 0.000 0.257 33 M C 2.143 178.428 176.300 -0.025 0.000 1.096 33 M CA 1.205 56.493 55.300 -0.019 0.000 1.117 33 M CB -1.216 31.370 32.600 -0.023 0.000 1.265 33 M HN 0.403 nan 8.290 nan 0.000 0.427 34 L N 0.170 121.361 121.223 -0.053 0.000 2.107 34 L HA -0.405 3.935 4.340 -0.000 0.000 0.240 34 L C 2.606 179.453 176.870 -0.039 0.000 1.115 34 L CA 1.960 56.767 54.840 -0.055 0.000 0.840 34 L CB -1.056 40.947 42.059 -0.092 0.000 0.935 34 L HN 0.397 nan 8.230 nan 0.000 0.449 35 S N -0.509 115.150 115.700 -0.069 0.000 2.406 35 S HA -0.281 4.189 4.470 -0.000 0.000 0.242 35 S C 1.669 176.298 174.600 0.048 0.000 1.079 35 S CA 2.445 60.632 58.200 -0.021 0.000 1.133 35 S CB -0.548 62.652 63.200 0.000 0.000 1.005 35 S HN 0.462 nan 8.310 nan 0.000 0.443 36 L N -0.134 121.133 121.223 0.074 0.000 2.102 36 L HA 0.269 4.609 4.340 -0.000 0.000 0.202 36 L C 1.633 178.560 176.870 0.094 0.000 1.076 36 L CA 1.273 56.196 54.840 0.139 0.000 0.761 36 L CB -0.715 41.484 42.059 0.232 0.000 0.921 36 L HN 0.163 nan 8.230 nan 0.000 0.444 37 I N 0.339 120.945 120.570 0.060 0.000 3.620 37 I HA 0.151 4.321 4.170 -0.000 0.000 0.305 37 I C -0.219 175.913 176.117 0.026 0.000 1.243 37 I CA 0.483 61.807 61.300 0.039 0.000 1.196 37 I CB -0.607 37.409 38.000 0.027 0.000 1.004 37 I HN 0.297 nan 8.210 nan 0.000 0.487 38 D N 0.504 120.921 120.400 0.029 0.000 2.329 38 D HA 0.061 4.701 4.640 -0.000 0.000 0.217 38 D C 1.016 177.329 176.300 0.021 0.000 1.317 38 D CA -0.062 53.947 54.000 0.016 0.000 0.928 38 D CB 0.618 41.416 40.800 -0.004 0.000 1.544 38 D HN 0.132 nan 8.370 nan 0.000 0.499 39 G N 2.421 111.242 108.800 0.035 0.000 2.568 39 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.220 39 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.220 39 G C 0.939 175.864 174.900 0.040 0.000 1.104 39 G CA 0.656 45.786 45.100 0.050 0.000 0.738 39 G HN 0.317 nan 8.290 nan 0.000 0.574 40 R N -0.573 119.936 120.500 0.015 0.000 2.524 40 R HA 0.607 4.947 4.340 -0.000 0.000 0.236 40 R C 0.671 176.958 176.300 -0.022 0.000 1.240 40 R CA 0.117 56.220 56.100 0.004 0.000 1.111 40 R CB -0.029 30.268 30.300 -0.005 0.000 1.436 40 R HN 0.364 nan 8.270 nan 0.000 0.573 41 G N 0.113 108.895 108.800 -0.031 0.000 2.631 41 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.504 41 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.504 41 G C -2.727 172.162 174.900 -0.019 0.000 1.306 41 G CA -1.244 43.818 45.100 -0.064 0.000 0.897 41 G HN 0.397 nan 8.290 nan 0.000 0.520 42 P HA 0.184 nan 4.420 nan 0.000 0.262 42 P C 1.518 178.862 177.300 0.074 0.000 1.182 42 P CA 0.749 63.877 63.100 0.047 0.000 0.761 42 P CB 0.404 32.157 31.700 0.088 0.000 0.795 43 T N 2.226 116.812 114.554 0.053 0.000 2.653 43 T HA -0.294 4.056 4.350 -0.000 0.000 0.268 43 T C 1.695 176.358 174.700 -0.063 0.000 1.035 43 T CA 1.486 63.609 62.100 0.038 0.000 1.154 43 T CB -0.450 68.470 68.868 0.087 0.000 0.862 43 T HN 0.424 nan 8.240 nan 0.000 0.441 44 R N 0.074 120.407 120.500 -0.278 0.000 2.081 44 R HA -0.038 4.302 4.340 -0.000 0.000 0.235 44 R C 2.295 178.590 176.300 -0.008 0.000 1.131 44 R CA 1.259 57.060 56.100 -0.497 0.000 0.960 44 R CB -0.597 29.383 30.300 -0.534 0.000 0.856 44 R HN 0.432 nan 8.270 nan 0.000 0.436 45 F N 0.522 120.426 119.950 -0.077 0.000 2.095 45 F HA -0.230 4.297 4.527 -0.000 0.000 0.298 45 F C 2.212 177.972 175.800 -0.066 0.000 1.104 45 F CA 1.607 59.569 58.000 -0.063 0.000 1.232 45 F CB -0.175 38.787 39.000 -0.063 0.000 0.987 45 F HN -0.157 nan 8.300 nan 0.000 0.475 46 V N 0.490 120.544 119.914 0.233 0.000 2.343 46 V HA -0.319 3.801 4.120 -0.000 0.000 0.247 46 V C 2.263 178.422 176.094 0.109 0.000 1.051 46 V CA 1.944 64.337 62.300 0.155 0.000 1.036 46 V CB -0.533 31.375 31.823 0.140 0.000 0.654 46 V HN 0.330 nan 8.190 nan 0.000 0.451 47 L N -0.313 120.996 121.223 0.144 0.000 2.056 47 L HA -0.115 4.225 4.340 -0.000 0.000 0.207 47 L C 2.735 179.681 176.870 0.126 0.000 1.078 47 L CA 1.433 56.404 54.840 0.218 0.000 0.749 47 L CB -0.852 41.400 42.059 0.321 0.000 0.901 47 L HN 0.351 nan 8.230 nan 0.000 0.433 48 A N 0.146 122.961 122.820 -0.009 0.000 1.883 48 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 48 A C 2.229 179.550 177.584 -0.439 0.000 1.186 48 A CA 1.773 53.510 52.037 -0.500 0.000 0.624 48 A CB -0.807 17.822 19.000 -0.618 0.000 0.822 48 A HN 0.284 nan 8.150 nan 0.000 0.444 49 L N -0.569 120.446 121.223 -0.348 0.000 2.042 49 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 49 L C 2.462 179.089 176.870 -0.405 0.000 1.076 49 L CA 1.488 56.070 54.840 -0.431 0.000 0.749 49 L CB -0.328 41.531 42.059 -0.333 0.000 0.893 49 L HN 0.471 nan 8.230 nan 0.000 0.432 50 L N -1.359 119.744 121.223 -0.200 0.000 2.017 50 L HA -0.240 4.100 4.340 -0.000 0.000 0.208 50 L C 2.556 179.273 176.870 -0.254 0.000 1.073 50 L CA 1.672 56.434 54.840 -0.130 0.000 0.745 50 L CB -0.616 41.373 42.059 -0.117 0.000 0.894 50 L HN 0.378 nan 8.230 nan 0.000 0.432 51 A N -0.194 122.405 122.820 -0.369 0.000 1.873 51 A HA -0.338 3.982 4.320 -0.000 0.000 0.218 51 A C 2.128 179.054 177.584 -1.097 0.000 1.193 51 A CA 2.088 53.699 52.037 -0.709 0.000 0.629 51 A CB -1.131 17.428 19.000 -0.735 0.000 0.826 51 A HN 0.512 nan 8.150 nan 0.000 0.447 52 F N -0.617 118.799 119.950 -0.890 0.000 2.171 52 F HA -0.118 4.409 4.527 -0.000 0.000 0.300 52 F C 1.926 177.561 175.800 -0.275 0.000 1.090 52 F CA 1.472 59.099 58.000 -0.622 0.000 1.293 52 F CB -0.295 38.417 39.000 -0.481 0.000 1.013 52 F HN 0.263 nan 8.300 nan 0.000 0.486 53 F N -0.428 119.444 119.950 -0.130 0.000 2.451 53 F HA -0.119 4.408 4.527 -0.000 0.000 0.299 53 F C 2.401 178.077 175.800 -0.206 0.000 1.101 53 F CA 0.328 58.255 58.000 -0.121 0.000 1.436 53 F CB -0.114 38.848 39.000 -0.064 0.000 1.074 53 F HN -0.091 nan 8.300 nan 0.000 0.553 54 R N -0.954 119.483 120.500 -0.105 0.000 2.146 54 R HA 0.012 4.352 4.340 -0.000 0.000 0.206 54 R C 1.942 178.254 176.300 0.020 0.000 1.049 54 R CA 0.496 56.547 56.100 -0.082 0.000 1.029 54 R CB -0.105 30.123 30.300 -0.119 0.000 0.949 54 R HN 0.028 nan 8.270 nan 0.000 0.471 55 F N 0.692 120.540 119.950 -0.169 0.000 2.075 55 F HA -0.022 4.505 4.527 -0.000 0.000 0.297 55 F C 1.244 176.897 175.800 -0.245 0.000 1.113 55 F CA 0.875 58.752 58.000 -0.205 0.000 1.218 55 F CB -1.125 37.719 39.000 -0.260 0.000 0.984 55 F HN -0.183 nan 8.300 nan 0.000 0.472 56 T N 0.967 115.414 114.554 -0.179 0.000 2.884 56 T HA 0.406 4.756 4.350 -0.000 0.000 0.298 56 T C 0.600 175.240 174.700 -0.101 0.000 0.998 56 T CA -0.145 61.825 62.100 -0.216 0.000 1.124 56 T CB 1.045 69.649 68.868 -0.440 0.000 0.931 56 T HN 0.233 nan 8.240 nan 0.000 0.531 57 A N 4.795 127.576 122.820 -0.064 0.000 3.051 57 A HA 0.372 4.692 4.320 -0.000 0.000 0.257 57 A C 0.276 177.827 177.584 -0.055 0.000 1.785 57 A CA -0.145 51.863 52.037 -0.047 0.000 1.420 57 A CB -0.944 18.034 19.000 -0.037 0.000 1.063 57 A HN 0.799 nan 8.150 nan 0.000 0.630 58 I N 1.165 121.698 120.570 -0.061 0.000 2.404 58 I HA 0.396 4.566 4.170 -0.000 0.000 0.293 58 I C 0.650 176.630 176.117 -0.228 0.000 0.992 58 I CA -0.585 60.646 61.300 -0.116 0.000 1.149 58 I CB 1.935 39.907 38.000 -0.047 0.000 1.315 58 I HN 0.423 nan 8.210 nan 0.000 0.446 59 A N 9.095 131.761 122.820 -0.256 0.000 2.396 59 A HA 0.451 4.770 4.320 -0.000 0.000 0.279 59 A C -2.160 175.134 177.584 -0.483 0.000 1.165 59 A CA -1.055 50.819 52.037 -0.273 0.000 0.824 59 A CB -0.600 18.296 19.000 -0.173 0.000 1.100 59 A HN 0.423 nan 8.150 nan 0.000 0.516 60 P HA 0.173 nan 4.420 nan 0.000 0.272 60 P C 0.156 177.288 177.300 -0.280 0.000 1.223 60 P CA -0.024 62.737 63.100 -0.565 0.000 0.784 60 P CB 0.352 32.005 31.700 -0.078 0.000 0.923 61 T N -0.184 114.285 114.554 -0.141 0.000 2.926 61 T HA 0.134 4.484 4.350 -0.000 0.000 0.307 61 T C 1.505 176.221 174.700 0.027 0.000 1.059 61 T CA -0.611 61.476 62.100 -0.021 0.000 1.122 61 T CB 0.723 69.635 68.868 0.074 0.000 0.972 61 T HN 0.302 nan 8.240 nan 0.000 0.545 62 R N 1.551 122.061 120.500 0.016 0.000 2.134 62 R HA -0.234 4.106 4.340 -0.000 0.000 0.248 62 R C 2.644 178.981 176.300 0.062 0.000 1.143 62 R CA 1.842 57.963 56.100 0.035 0.000 0.957 62 R CB -1.048 29.267 30.300 0.025 0.000 0.867 62 R HN 0.894 nan 8.270 nan 0.000 0.441 63 A N 0.059 122.918 122.820 0.065 0.000 1.972 63 A HA -0.099 4.220 4.320 -0.000 0.000 0.219 63 A C 2.316 179.962 177.584 0.103 0.000 1.169 63 A CA 1.391 53.472 52.037 0.074 0.000 0.635 63 A CB -0.255 18.783 19.000 0.062 0.000 0.810 63 A HN 0.165 nan 8.150 nan 0.000 0.446 64 V N -0.244 119.749 119.914 0.132 0.000 2.346 64 V HA -0.144 3.976 4.120 -0.000 0.000 0.244 64 V C 2.436 178.641 176.094 0.185 0.000 1.037 64 V CA 1.347 63.750 62.300 0.171 0.000 1.029 64 V CB -0.653 31.319 31.823 0.247 0.000 0.663 64 V HN 0.539 nan 8.190 nan 0.000 0.454 65 L N 0.333 121.650 121.223 0.156 0.000 2.042 65 L HA -0.230 4.109 4.340 -0.000 0.000 0.210 65 L C 2.205 179.218 176.870 0.238 0.000 1.076 65 L CA 2.404 57.355 54.840 0.185 0.000 0.749 65 L CB -1.142 40.982 42.059 0.109 0.000 0.893 65 L HN 0.410 nan 8.230 nan 0.000 0.432 66 D N -0.970 119.523 120.400 0.156 0.000 2.158 66 D HA -0.208 4.432 4.640 -0.000 0.000 0.197 66 D C 2.295 178.671 176.300 0.127 0.000 0.995 66 D CA 0.964 55.037 54.000 0.122 0.000 0.846 66 D CB 0.128 40.978 40.800 0.083 0.000 0.941 66 D HN 0.057 nan 8.370 nan 0.000 0.456 67 R N -0.318 120.276 120.500 0.156 0.000 2.093 67 R HA -0.043 4.297 4.340 -0.000 0.000 0.224 67 R C 2.047 178.454 176.300 0.178 0.000 1.101 67 R CA 0.401 56.585 56.100 0.140 0.000 0.979 67 R CB -0.842 29.541 30.300 0.138 0.000 0.877 67 R HN 0.486 nan 8.270 nan 0.000 0.441 68 W N 1.955 123.286 121.300 0.051 0.000 2.341 68 W HA -0.240 4.420 4.660 0.000 0.000 0.283 68 W C 0.705 177.249 176.519 0.042 0.000 1.215 68 W CA 1.188 58.564 57.345 0.052 0.000 1.211 68 W CB 0.036 29.531 29.460 0.058 0.000 1.131 68 W HN 0.001 nan 8.180 nan 0.000 0.552 69 R N 0.071 120.514 120.500 -0.095 0.000 2.276 69 R HA -0.051 4.289 4.340 -0.000 0.000 0.196 69 R C 2.434 178.638 176.300 -0.160 0.000 0.961 69 R CA 1.437 57.411 56.100 -0.211 0.000 1.024 69 R CB -0.119 30.158 30.300 -0.039 0.000 0.940 69 R HN 0.150 nan 8.270 nan 0.000 0.480 70 S N -0.725 114.922 115.700 -0.088 0.000 2.506 70 S HA 0.089 4.559 4.470 -0.000 0.000 0.219 70 S C 0.780 175.346 174.600 -0.057 0.000 1.031 70 S CA -0.400 57.767 58.200 -0.055 0.000 0.911 70 S CB -0.095 63.099 63.200 -0.009 0.000 0.812 70 S HN -0.007 nan 8.310 nan 0.000 0.497 71 V N 3.197 123.076 119.914 -0.059 0.000 2.720 71 V HA 0.082 4.202 4.120 -0.000 0.000 0.307 71 V C 0.704 176.764 176.094 -0.057 0.000 1.071 71 V CA -0.553 61.729 62.300 -0.031 0.000 1.199 71 V CB -0.560 31.261 31.823 -0.003 0.000 0.900 71 V HN 0.607 nan 8.190 nan 0.000 0.494 72 N N 3.268 121.954 118.700 -0.023 0.000 2.414 72 N HA -0.034 4.706 4.740 -0.000 0.000 0.268 72 N C 1.050 176.535 175.510 -0.041 0.000 1.286 72 N CA 0.018 53.051 53.050 -0.029 0.000 0.896 72 N CB 0.400 38.881 38.487 -0.010 0.000 1.093 72 N HN 0.813 nan 8.380 nan 0.000 0.480 73 K N 2.823 123.185 120.400 -0.063 0.000 2.052 73 K HA -0.327 3.993 4.320 -0.000 0.000 0.215 73 K C 1.809 178.382 176.600 -0.045 0.000 1.053 73 K CA 2.128 58.374 56.287 -0.069 0.000 0.934 73 K CB -0.038 32.420 32.500 -0.069 0.000 0.717 73 K HN 0.633 nan 8.250 nan 0.000 0.450 74 Q N -0.014 119.762 119.800 -0.039 0.000 2.030 74 Q HA -0.152 4.188 4.340 -0.000 0.000 0.204 74 Q C 1.793 177.763 176.000 -0.050 0.000 0.986 74 Q CA 2.668 58.447 55.803 -0.040 0.000 0.843 74 Q CB -0.253 28.463 28.738 -0.037 0.000 0.904 74 Q HN 0.272 nan 8.270 nan 0.000 0.420 75 T N 0.257 114.788 114.554 -0.037 0.000 2.777 75 T HA -0.076 4.274 4.350 -0.000 0.000 0.266 75 T C 1.755 176.457 174.700 0.004 0.000 1.040 75 T CA 1.130 63.206 62.100 -0.040 0.000 1.141 75 T CB -0.571 68.308 68.868 0.018 0.000 0.868 75 T HN 0.476 nan 8.240 nan 0.000 0.444 76 A N 1.139 123.982 122.820 0.038 0.000 1.908 76 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 76 A C 2.286 179.895 177.584 0.042 0.000 1.181 76 A CA 1.843 53.925 52.037 0.077 0.000 0.627 76 A CB -0.669 18.345 19.000 0.023 0.000 0.818 76 A HN 0.452 nan 8.150 nan 0.000 0.445 77 M N -0.631 118.965 119.600 -0.008 0.000 2.099 77 M HA -0.088 4.392 4.480 -0.000 0.000 0.262 77 M C 2.127 178.380 176.300 -0.078 0.000 1.067 77 M CA 1.946 57.234 55.300 -0.020 0.000 1.124 77 M CB -0.175 32.414 32.600 -0.019 0.000 1.353 77 M HN 0.395 nan 8.290 nan 0.000 0.410 78 K N -0.763 119.560 120.400 -0.129 0.000 2.077 78 K HA -0.274 4.045 4.320 -0.000 0.000 0.213 78 K C 1.931 178.355 176.600 -0.294 0.000 1.051 78 K CA 1.874 58.031 56.287 -0.216 0.000 0.929 78 K CB -0.362 31.961 32.500 -0.294 0.000 0.715 78 K HN 0.508 nan 8.250 nan 0.000 0.451 79 H N 0.479 119.399 119.070 -0.250 0.000 2.307 79 H HA -0.027 4.529 4.556 -0.000 0.000 0.303 79 H C 2.330 177.115 175.328 -0.905 0.000 1.073 79 H CA 1.397 57.127 56.048 -0.529 0.000 1.338 79 H CB -0.357 29.139 29.762 -0.444 0.000 1.389 79 H HN 0.156 nan 8.280 nan 0.000 0.503 80 L N 0.385 121.368 121.223 -0.400 0.000 2.129 80 L HA -0.203 4.136 4.340 -0.000 0.000 0.212 80 L C 2.573 179.387 176.870 -0.093 0.000 1.087 80 L CA 0.851 55.566 54.840 -0.207 0.000 0.757 80 L CB -0.435 41.668 42.059 0.072 0.000 0.896 80 L HN 0.149 nan 8.230 nan 0.000 0.434 81 L N -1.128 120.033 121.223 -0.104 0.000 2.240 81 L HA -0.134 4.205 4.340 -0.000 0.000 0.211 81 L C 2.788 179.647 176.870 -0.018 0.000 1.106 81 L CA 1.063 55.886 54.840 -0.030 0.000 0.793 81 L CB -0.283 41.757 42.059 -0.032 0.000 0.927 81 L HN 0.267 nan 8.230 nan 0.000 0.446 82 S N -0.405 115.240 115.700 -0.093 0.000 2.406 82 S HA -0.118 4.352 4.470 -0.000 0.000 0.228 82 S C 1.999 176.704 174.600 0.174 0.000 1.020 82 S CA 0.615 58.812 58.200 -0.006 0.000 0.965 82 S CB -0.208 62.963 63.200 -0.048 0.000 0.798 82 S HN 0.253 nan 8.310 nan 0.000 0.488 83 F N 1.919 121.925 119.950 0.093 0.000 2.075 83 F HA 0.120 4.647 4.527 -0.000 0.000 0.297 83 F C 2.399 178.254 175.800 0.093 0.000 1.113 83 F CA 0.954 59.013 58.000 0.099 0.000 1.218 83 F CB -1.314 37.757 39.000 0.118 0.000 0.984 83 F HN 0.215 nan 8.300 nan 0.000 0.472 84 K N 0.203 120.777 120.400 0.289 0.000 2.059 84 K HA -0.265 4.055 4.320 -0.000 0.000 0.212 84 K C 2.109 178.781 176.600 0.120 0.000 1.050 84 K CA 1.971 58.360 56.287 0.170 0.000 0.927 84 K CB -0.214 32.357 32.500 0.117 0.000 0.714 84 K HN -0.004 nan 8.250 nan 0.000 0.447 85 K N 0.439 120.906 120.400 0.111 0.000 2.057 85 K HA -0.128 4.192 4.320 -0.000 0.000 0.207 85 K C 1.987 178.638 176.600 0.084 0.000 1.049 85 K CA 1.321 57.655 56.287 0.079 0.000 0.931 85 K CB 0.081 32.619 32.500 0.063 0.000 0.714 85 K HN 0.050 nan 8.250 nan 0.000 0.440 86 E N 0.531 120.805 120.200 0.124 0.000 2.051 86 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 86 E C 1.979 178.620 176.600 0.067 0.000 0.991 86 E CA 0.998 57.459 56.400 0.102 0.000 0.799 86 E CB -0.267 29.514 29.700 0.135 0.000 0.748 86 E HN 0.283 nan 8.360 nan 0.000 0.449 87 L N 0.105 121.373 121.223 0.074 0.000 2.081 87 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 87 L C 2.404 179.279 176.870 0.008 0.000 1.080 87 L CA 1.371 56.223 54.840 0.021 0.000 0.754 87 L CB -0.847 41.216 42.059 0.007 0.000 0.893 87 L HN 0.212 nan 8.230 nan 0.000 0.433 88 G N -0.312 108.504 108.800 0.026 0.000 2.459 88 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.217 88 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.217 88 G C 1.530 176.437 174.900 0.011 0.000 1.183 88 G CA 1.337 46.447 45.100 0.017 0.000 0.776 88 G HN 0.368 nan 8.290 nan 0.000 0.552 89 T N 1.491 116.056 114.554 0.019 0.000 2.803 89 T HA -0.008 4.342 4.350 -0.000 0.000 0.269 89 T C 2.235 176.938 174.700 0.006 0.000 1.052 89 T CA 0.621 62.729 62.100 0.014 0.000 1.136 89 T CB -0.063 68.817 68.868 0.021 0.000 0.864 89 T HN 0.047 nan 8.240 nan 0.000 0.467 90 L N 0.889 122.113 121.223 0.002 0.000 2.131 90 L HA -0.027 4.313 4.340 -0.000 0.000 0.206 90 L C 2.715 179.576 176.870 -0.016 0.000 1.087 90 L CA 1.404 56.239 54.840 -0.009 0.000 0.767 90 L CB -1.412 40.638 42.059 -0.016 0.000 0.917 90 L HN 0.357 nan 8.230 nan 0.000 0.441 91 T N -1.115 113.429 114.554 -0.018 0.000 2.639 91 T HA -0.171 4.179 4.350 -0.000 0.000 0.261 91 T C 2.106 176.797 174.700 -0.014 0.000 1.053 91 T CA 1.651 63.738 62.100 -0.021 0.000 1.158 91 T CB -0.290 68.566 68.868 -0.021 0.000 0.863 91 T HN 0.162 nan 8.240 nan 0.000 0.413 92 S N 0.936 116.631 115.700 -0.007 0.000 2.389 92 S HA -0.237 4.233 4.470 -0.000 0.000 0.231 92 S C 2.338 176.935 174.600 -0.004 0.000 1.052 92 S CA 1.545 59.743 58.200 -0.004 0.000 1.053 92 S CB -0.696 62.504 63.200 0.001 0.000 0.886 92 S HN 0.555 nan 8.310 nan 0.000 0.456 93 A N 0.842 123.659 122.820 -0.005 0.000 1.865 93 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 93 A C 2.068 179.648 177.584 -0.007 0.000 1.191 93 A CA 1.674 53.708 52.037 -0.004 0.000 0.623 93 A CB -0.727 18.271 19.000 -0.004 0.000 0.826 93 A HN 0.609 nan 8.150 nan 0.000 0.444 94 I N -0.199 120.365 120.570 -0.011 0.000 3.001 94 I HA -0.135 4.035 4.170 -0.000 0.000 0.268 94 I C 1.868 177.978 176.117 -0.011 0.000 1.267 94 I CA 0.663 61.955 61.300 -0.013 0.000 1.472 94 I CB -0.258 37.731 38.000 -0.018 0.000 1.089 94 I HN 0.324 nan 8.210 nan 0.000 0.468 95 N N 0.988 119.682 118.700 -0.010 0.000 2.457 95 N HA -0.093 4.647 4.740 -0.000 0.000 0.180 95 N C 1.124 176.630 175.510 -0.006 0.000 1.050 95 N CA 0.135 53.180 53.050 -0.008 0.000 0.906 95 N CB 0.138 38.620 38.487 -0.008 0.000 0.968 95 N HN 0.224 nan 8.380 nan 0.000 0.445 96 R N 0.000 120.497 120.500 -0.005 0.000 2.786 96 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 96 R CA 0.000 56.097 56.100 -0.004 0.000 0.921 96 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 96 R HN 0.000 nan 8.270 nan 0.000 0.535