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_E 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 0.000 176.871 176.870 0.001 0.000 0.000 24 L CA 0.000 54.840 54.840 0.001 0.000 0.000 24 L CB 0.000 42.060 42.059 0.002 0.000 0.000 25 S N -0.619 115.080 115.700 -0.001 0.000 2.661 25 S HA 0.077 4.547 4.470 -0.000 0.000 0.275 25 S C 1.097 175.697 174.600 0.000 0.000 1.075 25 S CA 0.491 58.690 58.200 -0.001 0.000 1.251 25 S CB -0.011 63.181 63.200 -0.015 0.000 1.167 25 S HN 0.533 nan 8.310 nan 0.000 0.648 26 L N 2.676 123.898 121.223 -0.002 0.000 2.189 26 L HA 0.003 4.343 4.340 -0.000 0.000 0.214 26 L C 1.867 178.736 176.870 -0.001 0.000 1.097 26 L CA 2.657 57.495 54.840 -0.003 0.000 0.764 26 L CB -1.074 40.983 42.059 -0.003 0.000 0.900 26 L HN 0.356 nan 8.230 nan 0.000 0.436 27 T N -0.911 113.646 114.554 0.004 0.000 2.812 27 T HA 0.009 4.359 4.350 -0.000 0.000 0.264 27 T C 1.545 176.255 174.700 0.016 0.000 1.042 27 T CA 1.013 63.118 62.100 0.007 0.000 1.140 27 T CB -0.771 68.104 68.868 0.012 0.000 0.870 27 T HN 0.533 nan 8.240 nan 0.000 0.445 28 G N 0.278 109.099 108.800 0.034 0.000 3.262 28 G HA2 0.299 4.259 3.960 -0.000 0.000 0.228 28 G HA3 0.299 4.259 3.960 -0.000 0.000 0.228 28 G C 1.154 176.093 174.900 0.064 0.000 1.197 28 G CA -0.207 44.942 45.100 0.081 0.000 0.819 28 G HN 0.361 nan 8.290 nan 0.000 0.531 29 L N -0.278 120.954 121.223 0.016 0.000 1.982 29 L HA 0.064 4.404 4.340 -0.000 0.000 0.206 29 L C 1.975 178.836 176.870 -0.014 0.000 1.078 29 L CA 1.156 55.992 54.840 -0.006 0.000 0.749 29 L CB 0.080 42.131 42.059 -0.014 0.000 0.894 29 L HN 0.079 nan 8.230 nan 0.000 0.436 30 K N -0.826 119.558 120.400 -0.027 0.000 2.500 30 K HA 0.068 4.388 4.320 -0.000 0.000 0.206 30 K C 1.189 177.738 176.600 -0.085 0.000 1.034 30 K CA 0.019 56.278 56.287 -0.046 0.000 1.179 30 K CB 0.185 32.665 32.500 -0.033 0.000 0.884 30 K HN -0.018 nan 8.250 nan 0.000 0.493 31 R N 1.280 121.703 120.500 -0.128 0.000 2.112 31 R HA 0.190 4.530 4.340 -0.000 0.000 0.216 31 R C 1.443 177.536 176.300 -0.346 0.000 1.080 31 R CA 1.069 57.002 56.100 -0.279 0.000 0.996 31 R CB -0.417 29.633 30.300 -0.417 0.000 0.902 31 R HN 0.174 nan 8.270 nan 0.000 0.449 32 A N 0.249 122.943 122.820 -0.210 0.000 2.261 32 A HA 0.127 4.447 4.320 -0.000 0.000 0.208 32 A C 1.434 178.986 177.584 -0.053 0.000 1.223 32 A CA 0.474 52.459 52.037 -0.087 0.000 0.833 32 A CB -0.397 18.653 19.000 0.083 0.000 0.830 32 A HN 0.340 nan 8.150 nan 0.000 0.483 33 M N -1.749 117.810 119.600 -0.069 0.000 2.491 33 M HA 0.247 4.727 4.480 -0.000 0.000 0.259 33 M C 0.868 177.141 176.300 -0.044 0.000 1.163 33 M CA 0.708 55.988 55.300 -0.034 0.000 1.109 33 M CB 0.132 32.715 32.600 -0.029 0.000 1.353 33 M HN 0.398 nan 8.290 nan 0.000 0.500 34 L N -0.445 120.724 121.223 -0.090 0.000 2.628 34 L HA 0.122 4.462 4.340 -0.000 0.000 0.229 34 L C 1.435 178.243 176.870 -0.104 0.000 1.137 34 L CA 0.200 54.986 54.840 -0.089 0.000 0.909 34 L CB 0.175 42.171 42.059 -0.104 0.000 1.137 34 L HN 0.083 nan 8.230 nan 0.000 0.470 35 S N -1.216 114.418 115.700 -0.110 0.000 2.526 35 S HA 0.161 4.631 4.470 -0.000 0.000 0.220 35 S C 1.413 176.034 174.600 0.035 0.000 1.017 35 S CA -0.285 57.880 58.200 -0.058 0.000 0.930 35 S CB 0.540 63.679 63.200 -0.102 0.000 0.856 35 S HN 0.191 nan 8.310 nan 0.000 0.497 36 L N 1.792 123.039 121.223 0.039 0.000 2.046 36 L HA 0.211 4.551 4.340 -0.000 0.000 0.203 36 L C 1.835 178.747 176.870 0.070 0.000 1.111 36 L CA 1.617 56.520 54.840 0.105 0.000 0.769 36 L CB -0.847 41.270 42.059 0.096 0.000 0.914 36 L HN 0.216 nan 8.230 nan 0.000 0.448 37 I N 0.810 121.402 120.570 0.036 0.000 2.094 37 I HA -0.233 3.937 4.170 -0.000 0.000 0.234 37 I C 0.353 176.480 176.117 0.016 0.000 1.063 37 I CA 1.054 62.367 61.300 0.021 0.000 1.328 37 I CB -0.512 37.495 38.000 0.011 0.000 1.058 37 I HN 0.401 nan 8.210 nan 0.000 0.400 38 D N 1.179 121.583 120.400 0.005 0.000 2.494 38 D HA 0.156 4.796 4.640 -0.000 0.000 0.217 38 D C 1.144 177.447 176.300 0.005 0.000 1.153 38 D CA -0.449 53.553 54.000 0.003 0.000 0.954 38 D CB 0.227 41.024 40.800 -0.006 0.000 1.034 38 D HN 0.288 nan 8.370 nan 0.000 0.518 39 G N 2.394 111.208 108.800 0.024 0.000 2.842 39 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.203 39 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.203 39 G C 0.689 175.607 174.900 0.029 0.000 1.172 39 G CA -0.137 44.987 45.100 0.040 0.000 0.843 39 G HN 0.276 nan 8.290 nan 0.000 0.516 40 R N 0.105 120.608 120.500 0.005 0.000 2.783 40 R HA 0.633 4.973 4.340 -0.000 0.000 0.276 40 R C 0.880 177.162 176.300 -0.031 0.000 1.223 40 R CA -0.051 56.047 56.100 -0.004 0.000 1.173 40 R CB -1.182 29.111 30.300 -0.011 0.000 1.157 40 R HN 0.685 nan 8.270 nan 0.000 0.600 41 G N -0.769 108.012 108.800 -0.033 0.000 2.631 41 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.504 41 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.504 41 G C -2.713 172.183 174.900 -0.006 0.000 1.306 41 G CA -1.062 44.001 45.100 -0.062 0.000 0.897 41 G HN 0.473 nan 8.290 nan 0.000 0.520 42 P HA 0.213 nan 4.420 nan 0.000 0.262 42 P C 1.389 178.753 177.300 0.107 0.000 1.182 42 P CA 0.729 63.884 63.100 0.092 0.000 0.761 42 P CB 0.397 32.206 31.700 0.183 0.000 0.795 43 T N 3.142 117.743 114.554 0.078 0.000 2.624 43 T HA -0.266 4.084 4.350 -0.000 0.000 0.268 43 T C 1.689 176.373 174.700 -0.028 0.000 1.041 43 T CA 2.055 64.192 62.100 0.062 0.000 1.159 43 T CB -0.373 68.557 68.868 0.103 0.000 0.863 43 T HN 0.566 nan 8.240 nan 0.000 0.434 44 R N 0.258 120.615 120.500 -0.238 0.000 2.092 44 R HA 0.005 4.345 4.340 -0.000 0.000 0.231 44 R C 2.196 178.494 176.300 -0.002 0.000 1.119 44 R CA 1.332 57.140 56.100 -0.486 0.000 0.970 44 R CB -0.937 28.892 30.300 -0.786 0.000 0.864 44 R HN 0.377 nan 8.270 nan 0.000 0.440 45 F N 0.905 120.818 119.950 -0.062 0.000 2.069 45 F HA -0.223 4.304 4.527 -0.000 0.000 0.298 45 F C 2.213 177.995 175.800 -0.030 0.000 1.113 45 F CA 1.761 59.735 58.000 -0.043 0.000 1.214 45 F CB -0.124 38.851 39.000 -0.043 0.000 0.978 45 F HN -0.145 nan 8.300 nan 0.000 0.474 46 V N 0.582 120.657 119.914 0.269 0.000 2.332 46 V HA -0.327 3.793 4.120 -0.000 0.000 0.248 46 V C 2.224 178.422 176.094 0.173 0.000 1.055 46 V CA 1.890 64.305 62.300 0.192 0.000 1.038 46 V CB -0.618 31.299 31.823 0.158 0.000 0.651 46 V HN 0.335 nan 8.190 nan 0.000 0.450 47 L N -0.135 121.203 121.223 0.191 0.000 2.056 47 L HA -0.112 4.228 4.340 -0.000 0.000 0.207 47 L C 2.764 179.781 176.870 0.245 0.000 1.078 47 L CA 1.432 56.425 54.840 0.255 0.000 0.749 47 L CB -0.907 41.323 42.059 0.284 0.000 0.901 47 L HN 0.344 nan 8.230 nan 0.000 0.433 48 A N 0.246 123.158 122.820 0.154 0.000 1.883 48 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 48 A C 2.247 179.661 177.584 -0.284 0.000 1.186 48 A CA 1.780 53.626 52.037 -0.317 0.000 0.624 48 A CB -0.800 17.902 19.000 -0.497 0.000 0.822 48 A HN 0.285 nan 8.150 nan 0.000 0.444 49 L N -0.592 120.532 121.223 -0.165 0.000 2.042 49 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 49 L C 2.481 179.224 176.870 -0.211 0.000 1.076 49 L CA 1.498 56.191 54.840 -0.244 0.000 0.749 49 L CB -0.323 41.673 42.059 -0.106 0.000 0.893 49 L HN 0.472 nan 8.230 nan 0.000 0.432 50 L N -1.190 120.012 121.223 -0.036 0.000 2.012 50 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 50 L C 2.572 179.334 176.870 -0.180 0.000 1.073 50 L CA 1.809 56.640 54.840 -0.014 0.000 0.748 50 L CB -0.686 41.328 42.059 -0.074 0.000 0.891 50 L HN 0.384 nan 8.230 nan 0.000 0.431 51 A N -0.164 122.478 122.820 -0.296 0.000 1.873 51 A HA -0.344 3.976 4.320 -0.000 0.000 0.218 51 A C 2.146 179.081 177.584 -1.081 0.000 1.193 51 A CA 2.152 53.789 52.037 -0.667 0.000 0.629 51 A CB -1.192 17.408 19.000 -0.666 0.000 0.826 51 A HN 0.523 nan 8.150 nan 0.000 0.447 52 F N -0.674 118.752 119.950 -0.873 0.000 2.134 52 F HA -0.140 4.387 4.527 -0.000 0.000 0.299 52 F C 1.911 177.498 175.800 -0.354 0.000 1.097 52 F CA 1.633 59.239 58.000 -0.658 0.000 1.264 52 F CB -0.286 38.387 39.000 -0.545 0.000 1.001 52 F HN 0.245 nan 8.300 nan 0.000 0.479 53 F N -0.400 119.473 119.950 -0.128 0.000 2.451 53 F HA -0.091 4.436 4.527 -0.000 0.000 0.299 53 F C 2.428 178.110 175.800 -0.197 0.000 1.101 53 F CA 0.464 58.390 58.000 -0.124 0.000 1.436 53 F CB -0.143 38.827 39.000 -0.050 0.000 1.074 53 F HN -0.111 nan 8.300 nan 0.000 0.553 54 R N -0.893 119.557 120.500 -0.083 0.000 2.146 54 R HA 0.011 4.351 4.340 -0.000 0.000 0.206 54 R C 1.984 178.325 176.300 0.069 0.000 1.049 54 R CA 0.574 56.649 56.100 -0.042 0.000 1.029 54 R CB -0.128 30.128 30.300 -0.074 0.000 0.949 54 R HN 0.025 nan 8.270 nan 0.000 0.471 55 F N 0.745 120.592 119.950 -0.171 0.000 2.075 55 F HA -0.014 4.513 4.527 -0.000 0.000 0.297 55 F C 1.229 176.878 175.800 -0.253 0.000 1.113 55 F CA 0.875 58.753 58.000 -0.204 0.000 1.218 55 F CB -1.170 37.682 39.000 -0.247 0.000 0.984 55 F HN -0.168 nan 8.300 nan 0.000 0.472 56 T N 1.010 115.438 114.554 -0.209 0.000 2.901 56 T HA 0.394 4.744 4.350 -0.000 0.000 0.301 56 T C 0.634 175.275 174.700 -0.099 0.000 1.012 56 T CA -0.125 61.830 62.100 -0.242 0.000 1.135 56 T CB 1.052 69.615 68.868 -0.509 0.000 0.936 56 T HN 0.233 nan 8.240 nan 0.000 0.539 57 A N 4.810 127.600 122.820 -0.051 0.000 3.051 57 A HA 0.358 4.678 4.320 -0.000 0.000 0.257 57 A C 0.310 177.886 177.584 -0.012 0.000 1.785 57 A CA -0.152 51.871 52.037 -0.023 0.000 1.420 57 A CB -0.964 18.025 19.000 -0.018 0.000 1.063 57 A HN 0.785 nan 8.150 nan 0.000 0.630 58 I N 1.174 121.750 120.570 0.010 0.000 2.404 58 I HA 0.393 4.563 4.170 -0.000 0.000 0.293 58 I C 0.674 176.739 176.117 -0.087 0.000 0.992 58 I CA -0.578 60.732 61.300 0.017 0.000 1.149 58 I CB 1.908 40.026 38.000 0.198 0.000 1.315 58 I HN 0.411 nan 8.210 nan 0.000 0.446 59 A N 8.342 131.071 122.820 -0.153 0.000 2.404 59 A HA 0.529 4.849 4.320 -0.000 0.000 0.273 59 A C -2.332 174.992 177.584 -0.433 0.000 1.144 59 A CA -0.989 50.920 52.037 -0.214 0.000 0.806 59 A CB -0.589 18.327 19.000 -0.140 0.000 1.080 59 A HN 0.407 nan 8.150 nan 0.000 0.509 60 P HA 0.310 nan 4.420 nan 0.000 0.274 60 P C 0.168 177.201 177.300 -0.445 0.000 1.231 60 P CA -0.244 62.391 63.100 -0.776 0.000 0.790 60 P CB 0.451 31.959 31.700 -0.321 0.000 0.951 61 T N -0.588 113.731 114.554 -0.391 0.000 2.926 61 T HA 0.160 4.510 4.350 -0.000 0.000 0.307 61 T C 1.305 175.966 174.700 -0.066 0.000 1.059 61 T CA -0.489 61.518 62.100 -0.155 0.000 1.122 61 T CB 0.512 69.345 68.868 -0.058 0.000 0.972 61 T HN 0.252 nan 8.240 nan 0.000 0.545 62 R N 1.626 122.101 120.500 -0.040 0.000 2.119 62 R HA -0.191 4.149 4.340 -0.000 0.000 0.246 62 R C 2.732 179.046 176.300 0.023 0.000 1.146 62 R CA 1.795 57.892 56.100 -0.006 0.000 0.962 62 R CB -0.894 29.404 30.300 -0.004 0.000 0.863 62 R HN 0.872 nan 8.270 nan 0.000 0.442 63 A N 0.062 122.897 122.820 0.025 0.000 1.972 63 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 63 A C 2.238 179.866 177.584 0.073 0.000 1.169 63 A CA 1.495 53.558 52.037 0.043 0.000 0.635 63 A CB -0.252 18.769 19.000 0.035 0.000 0.810 63 A HN 0.158 nan 8.150 nan 0.000 0.446 64 V N -0.385 119.581 119.914 0.086 0.000 2.346 64 V HA -0.128 3.992 4.120 -0.000 0.000 0.244 64 V C 2.395 178.582 176.094 0.155 0.000 1.037 64 V CA 1.174 63.556 62.300 0.136 0.000 1.029 64 V CB -0.857 31.085 31.823 0.197 0.000 0.663 64 V HN 0.475 nan 8.190 nan 0.000 0.454 65 L N 0.765 122.055 121.223 0.111 0.000 2.012 65 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 65 L C 2.197 179.194 176.870 0.212 0.000 1.073 65 L CA 2.384 57.315 54.840 0.152 0.000 0.748 65 L CB -1.378 40.726 42.059 0.075 0.000 0.891 65 L HN 0.387 nan 8.230 nan 0.000 0.431 66 D N -1.062 119.418 120.400 0.132 0.000 2.158 66 D HA -0.243 4.397 4.640 -0.000 0.000 0.197 66 D C 2.286 178.653 176.300 0.112 0.000 0.995 66 D CA 1.244 55.307 54.000 0.104 0.000 0.846 66 D CB 0.110 40.950 40.800 0.066 0.000 0.941 66 D HN 0.137 nan 8.370 nan 0.000 0.456 67 R N -0.318 120.267 120.500 0.143 0.000 2.127 67 R HA -0.041 4.299 4.340 -0.000 0.000 0.217 67 R C 2.032 178.438 176.300 0.176 0.000 1.074 67 R CA 0.712 56.891 56.100 0.133 0.000 0.991 67 R CB -0.719 29.657 30.300 0.127 0.000 0.895 67 R HN 0.398 nan 8.270 nan 0.000 0.450 68 W N 1.343 122.671 121.300 0.047 0.000 2.341 68 W HA -0.230 4.430 4.660 -0.000 0.000 0.283 68 W C 0.574 177.115 176.519 0.037 0.000 1.215 68 W CA 1.297 58.671 57.345 0.049 0.000 1.211 68 W CB 0.052 29.544 29.460 0.054 0.000 1.131 68 W HN 0.088 nan 8.180 nan 0.000 0.552 69 R N -0.030 120.414 120.500 -0.094 0.000 2.276 69 R HA -0.003 4.337 4.340 -0.000 0.000 0.196 69 R C 2.244 178.448 176.300 -0.160 0.000 0.961 69 R CA 1.416 57.391 56.100 -0.209 0.000 1.024 69 R CB -0.087 30.183 30.300 -0.050 0.000 0.940 69 R HN -0.019 nan 8.270 nan 0.000 0.480 70 S N -0.485 115.162 115.700 -0.089 0.000 2.506 70 S HA 0.097 4.567 4.470 -0.000 0.000 0.219 70 S C 0.447 175.014 174.600 -0.056 0.000 1.031 70 S CA -0.314 57.853 58.200 -0.055 0.000 0.911 70 S CB 0.370 63.565 63.200 -0.009 0.000 0.812 70 S HN 0.026 nan 8.310 nan 0.000 0.497 71 V N 3.685 123.566 119.914 -0.055 0.000 2.752 71 V HA -0.018 4.102 4.120 -0.000 0.000 0.306 71 V C 0.640 176.701 176.094 -0.055 0.000 1.099 71 V CA -0.547 61.736 62.300 -0.028 0.000 1.240 71 V CB -0.342 31.475 31.823 -0.009 0.000 0.887 71 V HN 0.494 nan 8.190 nan 0.000 0.499 72 N N 3.406 122.093 118.700 -0.021 0.000 2.434 72 N HA -0.024 4.715 4.740 -0.000 0.000 0.268 72 N C 1.141 176.627 175.510 -0.040 0.000 1.256 72 N CA -0.112 52.921 53.050 -0.028 0.000 0.914 72 N CB 0.344 38.826 38.487 -0.009 0.000 1.088 72 N HN 0.767 nan 8.380 nan 0.000 0.478 73 K N 2.665 123.027 120.400 -0.063 0.000 2.049 73 K HA -0.337 3.983 4.320 -0.000 0.000 0.219 73 K C 1.704 178.277 176.600 -0.044 0.000 1.056 73 K CA 2.121 58.366 56.287 -0.069 0.000 0.946 73 K CB -0.085 32.375 32.500 -0.067 0.000 0.723 73 K HN 0.616 nan 8.250 nan 0.000 0.453 74 Q N 0.167 119.944 119.800 -0.037 0.000 2.045 74 Q HA -0.158 4.182 4.340 -0.000 0.000 0.206 74 Q C 1.835 177.808 176.000 -0.045 0.000 0.991 74 Q CA 2.815 58.595 55.803 -0.037 0.000 0.851 74 Q CB -0.393 28.325 28.738 -0.034 0.000 0.911 74 Q HN 0.332 nan 8.270 nan 0.000 0.418 75 T N 0.171 114.706 114.554 -0.031 0.000 2.777 75 T HA -0.054 4.296 4.350 -0.000 0.000 0.266 75 T C 1.772 176.477 174.700 0.009 0.000 1.040 75 T CA 1.146 63.228 62.100 -0.030 0.000 1.141 75 T CB -0.607 68.278 68.868 0.027 0.000 0.868 75 T HN 0.458 nan 8.240 nan 0.000 0.444 76 A N 1.204 124.046 122.820 0.036 0.000 1.908 76 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 76 A C 2.299 179.905 177.584 0.037 0.000 1.181 76 A CA 1.787 53.867 52.037 0.072 0.000 0.627 76 A CB -0.689 18.328 19.000 0.028 0.000 0.818 76 A HN 0.429 nan 8.150 nan 0.000 0.445 77 M N -0.295 119.300 119.600 -0.008 0.000 2.099 77 M HA -0.129 4.351 4.480 -0.000 0.000 0.262 77 M C 2.114 178.370 176.300 -0.073 0.000 1.067 77 M CA 2.288 57.575 55.300 -0.021 0.000 1.124 77 M CB -0.201 32.387 32.600 -0.020 0.000 1.353 77 M HN 0.415 nan 8.290 nan 0.000 0.410 78 K N -0.682 119.647 120.400 -0.119 0.000 2.107 78 K HA -0.267 4.053 4.320 -0.000 0.000 0.211 78 K C 1.791 178.227 176.600 -0.273 0.000 1.049 78 K CA 2.165 58.332 56.287 -0.200 0.000 0.927 78 K CB -0.682 31.655 32.500 -0.271 0.000 0.714 78 K HN 0.485 nan 8.250 nan 0.000 0.452 79 H N 0.138 119.070 119.070 -0.229 0.000 2.317 79 H HA 0.061 4.617 4.556 0.000 0.000 0.304 79 H C 2.132 176.960 175.328 -0.833 0.000 1.067 79 H CA 1.727 57.486 56.048 -0.481 0.000 1.352 79 H CB -0.247 29.259 29.762 -0.428 0.000 1.398 79 H HN 0.152 nan 8.280 nan 0.000 0.510 80 L N 0.454 121.435 121.223 -0.404 0.000 2.129 80 L HA -0.202 4.138 4.340 -0.000 0.000 0.212 80 L C 2.567 179.369 176.870 -0.114 0.000 1.087 80 L CA 0.818 55.495 54.840 -0.272 0.000 0.757 80 L CB -0.413 41.660 42.059 0.022 0.000 0.896 80 L HN 0.174 nan 8.230 nan 0.000 0.434 81 L N -0.690 120.474 121.223 -0.098 0.000 2.156 81 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 81 L C 2.798 179.667 176.870 -0.001 0.000 1.095 81 L CA 1.342 56.168 54.840 -0.024 0.000 0.770 81 L CB -0.346 41.696 42.059 -0.030 0.000 0.914 81 L HN 0.378 nan 8.230 nan 0.000 0.439 82 S N -0.776 114.893 115.700 -0.051 0.000 2.436 82 S HA -0.082 4.388 4.470 -0.000 0.000 0.228 82 S C 1.872 176.611 174.600 0.231 0.000 1.014 82 S CA 0.349 58.578 58.200 0.049 0.000 0.950 82 S CB -0.424 62.796 63.200 0.034 0.000 0.784 82 S HN 0.194 nan 8.310 nan 0.000 0.504 83 F N 2.545 122.552 119.950 0.095 0.000 2.102 83 F HA 0.168 4.695 4.527 0.000 0.000 0.298 83 F C 2.421 178.279 175.800 0.096 0.000 1.105 83 F CA 0.385 58.445 58.000 0.101 0.000 1.239 83 F CB -1.001 38.072 39.000 0.122 0.000 0.991 83 F HN 0.235 nan 8.300 nan 0.000 0.474 84 K N 0.286 120.854 120.400 0.280 0.000 2.074 84 K HA -0.226 4.094 4.320 -0.000 0.000 0.209 84 K C 2.112 178.784 176.600 0.119 0.000 1.048 84 K CA 1.557 57.945 56.287 0.168 0.000 0.926 84 K CB -0.257 32.313 32.500 0.117 0.000 0.713 84 K HN 0.191 nan 8.250 nan 0.000 0.444 85 K N 0.722 121.191 120.400 0.115 0.000 2.057 85 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 85 K C 2.045 178.694 176.600 0.083 0.000 1.050 85 K CA 1.095 57.431 56.287 0.081 0.000 0.935 85 K CB 0.192 32.733 32.500 0.068 0.000 0.715 85 K HN 0.067 nan 8.250 nan 0.000 0.439 86 E N 0.804 121.075 120.200 0.118 0.000 2.051 86 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 86 E C 2.048 178.685 176.600 0.061 0.000 0.991 86 E CA 0.918 57.373 56.400 0.092 0.000 0.799 86 E CB -0.153 29.613 29.700 0.111 0.000 0.748 86 E HN 0.328 nan 8.360 nan 0.000 0.449 87 L N 0.292 121.558 121.223 0.071 0.000 2.127 87 L HA -0.157 4.183 4.340 -0.000 0.000 0.211 87 L C 2.475 179.350 176.870 0.009 0.000 1.089 87 L CA 1.335 56.188 54.840 0.022 0.000 0.757 87 L CB -1.011 41.052 42.059 0.006 0.000 0.899 87 L HN 0.206 nan 8.230 nan 0.000 0.434 88 G N -0.045 108.770 108.800 0.026 0.000 2.459 88 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.217 88 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.217 88 G C 1.532 176.438 174.900 0.010 0.000 1.183 88 G CA 1.407 46.516 45.100 0.016 0.000 0.776 88 G HN 0.348 nan 8.290 nan 0.000 0.552 89 T N 1.216 115.780 114.554 0.017 0.000 2.803 89 T HA -0.085 4.265 4.350 -0.000 0.000 0.269 89 T C 2.215 176.917 174.700 0.004 0.000 1.052 89 T CA 0.895 63.002 62.100 0.012 0.000 1.136 89 T CB -0.120 68.758 68.868 0.017 0.000 0.864 89 T HN 0.034 nan 8.240 nan 0.000 0.467 90 L N 1.539 122.762 121.223 0.000 0.000 2.131 90 L HA 0.014 4.354 4.340 -0.000 0.000 0.206 90 L C 2.843 179.704 176.870 -0.015 0.000 1.087 90 L CA 1.583 56.418 54.840 -0.009 0.000 0.767 90 L CB -1.525 40.526 42.059 -0.014 0.000 0.917 90 L HN 0.441 nan 8.230 nan 0.000 0.441 91 T N -4.344 110.200 114.554 -0.017 0.000 2.668 91 T HA -0.170 4.180 4.350 -0.000 0.000 0.262 91 T C 2.116 176.808 174.700 -0.014 0.000 1.045 91 T CA 1.394 63.482 62.100 -0.021 0.000 1.152 91 T CB -0.831 68.024 68.868 -0.022 0.000 0.864 91 T HN 0.133 nan 8.240 nan 0.000 0.419 92 S N 1.440 117.135 115.700 -0.008 0.000 2.392 92 S HA -0.166 4.304 4.470 -0.000 0.000 0.232 92 S C 2.414 177.011 174.600 -0.005 0.000 1.041 92 S CA 1.403 59.600 58.200 -0.005 0.000 1.026 92 S CB -0.931 62.269 63.200 -0.001 0.000 0.845 92 S HN 0.693 nan 8.310 nan 0.000 0.465 93 A N 1.390 124.207 122.820 -0.006 0.000 1.877 93 A HA -0.028 4.292 4.320 -0.000 0.000 0.216 93 A C 1.943 179.522 177.584 -0.008 0.000 1.186 93 A CA 1.387 53.421 52.037 -0.006 0.000 0.620 93 A CB -0.579 18.417 19.000 -0.006 0.000 0.822 93 A HN 0.582 nan 8.150 nan 0.000 0.443 94 I N 0.186 120.750 120.570 -0.011 0.000 3.001 94 I HA -0.113 4.057 4.170 -0.000 0.000 0.268 94 I C 1.738 177.849 176.117 -0.011 0.000 1.267 94 I CA 1.030 62.322 61.300 -0.013 0.000 1.472 94 I CB -1.058 36.931 38.000 -0.018 0.000 1.089 94 I HN 0.316 nan 8.210 nan 0.000 0.468 95 N N 1.055 119.749 118.700 -0.010 0.000 2.396 95 N HA -0.072 4.668 4.740 -0.000 0.000 0.180 95 N C 0.968 176.474 175.510 -0.007 0.000 1.028 95 N CA 0.430 53.475 53.050 -0.009 0.000 0.893 95 N CB 0.222 38.704 38.487 -0.008 0.000 0.967 95 N HN 0.109 nan 8.380 nan 0.000 0.440 96 R N 0.000 120.496 120.500 -0.006 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 -0.005 0.000 0.921 96 R CB 0.000 30.297 30.300 -0.004 0.000 0.687 96 R HN 0.000 nan 8.270 nan 0.000 0.535