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 2a6c_1_A DATA FIRST_RESID -6 DATA SEQUENCE IHHHHHHXKX RSQLLIVLQE HLRNSGLTQF KAAELLGVTQ PRVSDLXRGK DATA SEQUENCE IDLFSLESLI DXITSIGLKV EINIKD 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 -6 I HA 0.000 nan 4.170 nan 0.000 0.000 -6 I C 0.000 175.952 176.117 -0.274 0.000 0.000 -6 I CA 0.000 61.182 61.300 -0.196 0.000 0.000 -6 I CB 0.000 37.838 38.000 -0.270 0.000 0.000 -5 H N 3.023 121.904 119.070 -0.315 0.000 2.548 -5 H HA 0.870 5.425 4.556 -0.001 0.000 0.331 -5 H C -0.390 174.586 175.328 -0.587 0.000 1.093 -5 H CA -0.072 55.761 56.048 -0.358 0.000 1.367 -5 H CB 0.727 30.303 29.762 -0.309 0.000 1.455 -5 H HN 1.038 nan 8.280 nan 0.000 0.519 -4 H N 1.757 120.640 119.070 -0.312 0.000 2.538 -4 H HA 0.300 4.855 4.556 -0.001 0.000 0.353 -4 H C -0.783 174.211 175.328 -0.557 0.000 1.109 -4 H CA -0.504 55.357 56.048 -0.310 0.000 1.192 -4 H CB 1.295 30.997 29.762 -0.101 0.000 1.555 -4 H HN 0.797 nan 8.280 nan 0.000 0.518 -3 H N 2.494 121.364 119.070 -0.333 0.000 2.489 -3 H HA 0.214 4.770 4.556 -0.001 0.000 0.343 -3 H C 0.167 175.140 175.328 -0.591 0.000 1.086 -3 H CA -0.396 55.485 56.048 -0.279 0.000 1.198 -3 H CB 1.752 31.467 29.762 -0.078 0.000 1.490 -3 H HN 0.735 nan 8.280 nan 0.000 0.504 -2 H N 2.195 121.323 119.070 0.097 0.000 3.007 -2 H HA 0.146 4.702 4.556 -0.001 0.000 0.251 -2 H C -0.250 174.811 175.328 -0.445 0.000 1.188 -2 H CA -0.125 55.833 56.048 -0.150 0.000 1.017 -2 H CB 0.723 30.342 29.762 -0.239 0.000 1.805 -2 H HN 0.663 nan 8.280 nan 0.000 0.659 -1 H N -0.663 118.434 119.070 0.045 0.000 2.797 -1 H HA 0.387 4.943 4.556 -0.001 0.000 0.362 -1 H C -0.072 175.160 175.328 -0.160 0.000 1.183 -1 H CA -0.384 55.567 56.048 -0.161 0.000 1.197 -1 H CB 1.181 30.729 29.762 -0.358 0.000 1.835 -1 H HN 0.196 nan 8.280 nan 0.000 0.567 5 S N 1.179 116.888 115.700 0.016 0.000 2.371 5 S HA -0.101 4.368 4.470 -0.001 0.000 0.224 5 S C 1.541 176.137 174.600 -0.008 0.000 1.029 5 S CA 1.154 59.357 58.200 0.004 0.000 0.978 5 S CB -0.110 63.100 63.200 0.016 0.000 0.833 5 S HN 0.326 nan 8.310 nan 0.000 0.466 6 Q N 0.837 120.636 119.800 -0.002 0.000 2.061 6 Q HA -0.080 4.260 4.340 -0.001 0.000 0.204 6 Q C 2.181 178.168 176.000 -0.022 0.000 0.984 6 Q CA 1.329 57.128 55.803 -0.007 0.000 0.846 6 Q CB -0.457 28.279 28.738 -0.003 0.000 0.902 6 Q HN 0.470 nan 8.270 nan 0.000 0.421 7 L N 0.039 121.242 121.223 -0.033 0.000 2.093 7 L HA -0.191 4.149 4.340 -0.001 0.000 0.208 7 L C 2.377 179.199 176.870 -0.079 0.000 1.085 7 L CA 0.526 55.332 54.840 -0.056 0.000 0.755 7 L CB -0.351 41.674 42.059 -0.057 0.000 0.904 7 L HN 0.264 nan 8.230 nan 0.000 0.435 8 L N -0.510 120.661 121.223 -0.086 0.000 2.072 8 L HA -0.153 4.186 4.340 -0.001 0.000 0.205 8 L C 2.353 179.169 176.870 -0.090 0.000 1.079 8 L CA 1.574 56.335 54.840 -0.132 0.000 0.752 8 L CB -0.252 41.725 42.059 -0.137 0.000 0.906 8 L HN 0.054 nan 8.230 nan 0.000 0.436 9 I N -0.910 119.632 120.570 -0.047 0.000 2.252 9 I HA -0.196 3.974 4.170 -0.001 0.000 0.245 9 I C 2.502 178.624 176.117 0.007 0.000 1.102 9 I CA 1.106 62.395 61.300 -0.020 0.000 1.385 9 I CB -0.944 37.052 38.000 -0.007 0.000 1.064 9 I HN 0.129 nan 8.210 nan 0.000 0.414 10 V N 0.758 120.679 119.914 0.010 0.000 2.343 10 V HA -0.246 3.873 4.120 -0.001 0.000 0.247 10 V C 2.493 178.628 176.094 0.068 0.000 1.051 10 V CA 1.277 63.615 62.300 0.063 0.000 1.036 10 V CB -0.591 31.230 31.823 -0.004 0.000 0.654 10 V HN 0.289 nan 8.190 nan 0.000 0.451 11 L N -0.174 121.031 121.223 -0.030 0.000 2.056 11 L HA -0.160 4.179 4.340 -0.001 0.000 0.207 11 L C 2.485 179.349 176.870 -0.009 0.000 1.078 11 L CA 1.862 56.673 54.840 -0.049 0.000 0.749 11 L CB -0.722 41.268 42.059 -0.114 0.000 0.901 11 L HN 0.335 nan 8.230 nan 0.000 0.433 12 Q N -0.600 119.182 119.800 -0.030 0.000 2.030 12 Q HA -0.258 4.081 4.340 -0.001 0.000 0.204 12 Q C 2.111 178.119 176.000 0.014 0.000 0.986 12 Q CA 2.218 58.009 55.803 -0.021 0.000 0.843 12 Q CB -0.221 28.497 28.738 -0.033 0.000 0.904 12 Q HN 0.611 nan 8.270 nan 0.000 0.420 13 E N -0.340 119.881 120.200 0.034 0.000 2.051 13 E HA -0.209 4.140 4.350 -0.001 0.000 0.192 13 E C 1.906 178.497 176.600 -0.016 0.000 0.991 13 E CA 1.202 57.606 56.400 0.008 0.000 0.799 13 E CB -0.090 29.613 29.700 0.006 0.000 0.748 13 E HN 0.427 nan 8.360 nan 0.000 0.449 14 H N 0.255 119.308 119.070 -0.029 0.000 2.353 14 H HA -0.070 4.486 4.556 0.001 0.000 0.300 14 H C 2.024 177.337 175.328 -0.024 0.000 1.090 14 H CA 1.196 57.229 56.048 -0.025 0.000 1.327 14 H CB -0.071 29.674 29.762 -0.028 0.000 1.383 14 H HN 0.072 nan 8.280 nan 0.000 0.508 15 L N -0.370 120.905 121.223 0.087 0.000 2.156 15 L HA -0.101 4.238 4.340 -0.001 0.000 0.208 15 L C 2.562 179.441 176.870 0.014 0.000 1.095 15 L CA 0.890 55.752 54.840 0.036 0.000 0.770 15 L CB -0.249 41.819 42.059 0.015 0.000 0.914 15 L HN 0.162 nan 8.230 nan 0.000 0.439 16 R N 1.032 121.535 120.500 0.004 0.000 2.096 16 R HA -0.151 4.188 4.340 -0.001 0.000 0.235 16 R C 1.354 177.646 176.300 -0.013 0.000 1.127 16 R CA 1.660 57.757 56.100 -0.005 0.000 0.968 16 R CB -0.033 30.261 30.300 -0.010 0.000 0.861 16 R HN 0.473 nan 8.270 nan 0.000 0.440 17 N N -0.538 118.145 118.700 -0.028 0.000 2.275 17 N HA -0.042 4.697 4.740 -0.001 0.000 0.236 17 N C 0.468 175.964 175.510 -0.023 0.000 1.154 17 N CA 0.404 53.435 53.050 -0.032 0.000 0.866 17 N CB 0.658 39.114 38.487 -0.052 0.000 1.093 17 N HN 0.099 nan 8.380 nan 0.000 0.515 18 S N -1.159 114.538 115.700 -0.006 0.000 2.481 18 S HA 0.152 4.622 4.470 -0.001 0.000 0.231 18 S C 1.613 176.216 174.600 0.006 0.000 0.996 18 S CA 0.583 58.786 58.200 0.006 0.000 0.942 18 S CB -0.808 62.403 63.200 0.017 0.000 0.768 18 S HN 0.599 nan 8.310 nan 0.000 0.520 19 G N 0.615 109.418 108.800 0.006 0.000 2.162 19 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.260 19 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.260 19 G C -0.101 174.810 174.900 0.018 0.000 0.976 19 G CA 0.433 45.539 45.100 0.010 0.000 0.655 19 G HN 0.560 nan 8.290 nan 0.000 0.533 20 L N 1.573 122.807 121.223 0.019 0.000 2.325 20 L HA 0.594 4.934 4.340 -0.001 0.000 0.279 20 L C 1.408 178.301 176.870 0.037 0.000 1.054 20 L CA -0.425 54.430 54.840 0.025 0.000 0.804 20 L CB 1.497 43.563 42.059 0.011 0.000 1.200 20 L HN 0.337 nan 8.230 nan 0.000 0.436 21 T N -1.645 112.947 114.554 0.063 0.000 2.788 21 T HA 0.110 4.459 4.350 -0.001 0.000 0.287 21 T C 0.816 175.564 174.700 0.081 0.000 1.007 21 T CA -0.529 61.620 62.100 0.082 0.000 1.005 21 T CB 1.015 69.960 68.868 0.128 0.000 1.012 21 T HN 0.608 nan 8.240 nan 0.000 0.530 22 Q N -0.537 119.316 119.800 0.088 0.000 2.096 22 Q HA -0.080 4.259 4.340 -0.001 0.000 0.204 22 Q C 1.793 177.852 176.000 0.097 0.000 0.982 22 Q CA 1.475 57.325 55.803 0.078 0.000 0.850 22 Q CB -0.383 28.402 28.738 0.078 0.000 0.901 22 Q HN 0.795 nan 8.270 nan 0.000 0.422 23 F N 1.952 121.912 119.950 0.015 0.000 2.095 23 F HA -0.248 4.278 4.527 -0.002 0.000 0.298 23 F C 1.920 177.728 175.800 0.014 0.000 1.104 23 F CA 1.478 59.486 58.000 0.014 0.000 1.232 23 F CB 0.029 39.036 39.000 0.012 0.000 0.987 23 F HN -0.147 nan 8.300 nan 0.000 0.475 24 K N 0.678 121.001 120.400 -0.129 0.000 2.155 24 K HA 0.021 4.341 4.320 -0.001 0.000 0.203 24 K C 2.334 178.829 176.600 -0.175 0.000 1.052 24 K CA 1.040 57.197 56.287 -0.216 0.000 0.948 24 K CB -1.083 31.419 32.500 0.003 0.000 0.728 24 K HN 0.394 nan 8.250 nan 0.000 0.448 25 A N 1.703 124.469 122.820 -0.090 0.000 1.908 25 A HA -0.118 4.202 4.320 -0.001 0.000 0.218 25 A C 2.434 179.963 177.584 -0.092 0.000 1.181 25 A CA 2.139 54.138 52.037 -0.064 0.000 0.627 25 A CB -0.603 18.386 19.000 -0.020 0.000 0.818 25 A HN 0.294 nan 8.150 nan 0.000 0.445 26 A N -0.465 122.281 122.820 -0.124 0.000 1.930 26 A HA -0.154 4.166 4.320 -0.001 0.000 0.217 26 A C 1.946 179.430 177.584 -0.167 0.000 1.175 26 A CA 1.561 53.529 52.037 -0.115 0.000 0.627 26 A CB -0.487 18.454 19.000 -0.099 0.000 0.815 26 A HN 0.630 nan 8.150 nan 0.000 0.443 27 E N -0.749 119.272 120.200 -0.297 0.000 2.077 27 E HA -0.197 4.152 4.350 -0.001 0.000 0.193 27 E C 1.993 178.504 176.600 -0.149 0.000 0.989 27 E CA 1.350 57.587 56.400 -0.271 0.000 0.800 27 E CB -0.267 29.197 29.700 -0.395 0.000 0.746 27 E HN 0.550 nan 8.360 nan 0.000 0.452 28 L N 0.869 122.016 121.223 -0.126 0.000 2.027 28 L HA -0.139 4.200 4.340 -0.001 0.000 0.206 28 L C 2.008 178.844 176.870 -0.056 0.000 1.074 28 L CA 1.606 56.402 54.840 -0.074 0.000 0.745 28 L CB -0.275 41.749 42.059 -0.057 0.000 0.898 28 L HN 0.062 nan 8.230 nan 0.000 0.433 29 L N -0.089 121.102 121.223 -0.054 0.000 2.478 29 L HA 0.188 4.528 4.340 -0.001 0.000 0.223 29 L C 1.479 178.331 176.870 -0.030 0.000 1.140 29 L CA 0.526 55.346 54.840 -0.034 0.000 0.842 29 L CB -0.947 41.100 42.059 -0.021 0.000 0.953 29 L HN 0.577 nan 8.230 nan 0.000 0.452 30 G N 1.212 109.985 108.800 -0.044 0.000 2.246 30 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.273 30 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.273 30 G C 0.097 174.984 174.900 -0.021 0.000 1.055 30 G CA 0.404 45.483 45.100 -0.035 0.000 0.851 30 G HN 0.315 nan 8.290 nan 0.000 0.500 31 V N -3.492 116.410 119.914 -0.020 0.000 3.181 31 V HA 0.985 5.104 4.120 -0.001 0.000 0.314 31 V C 0.704 176.797 176.094 -0.003 0.000 1.173 31 V CA -0.018 62.282 62.300 0.000 0.000 1.052 31 V CB 1.513 33.353 31.823 0.028 0.000 1.123 31 V HN 1.187 nan 8.190 nan 0.000 0.454 32 T N -1.410 113.152 114.554 0.013 0.000 2.882 32 T HA 0.346 4.696 4.350 -0.001 0.000 0.287 32 T C 0.799 175.521 174.700 0.037 0.000 1.014 32 T CA 0.114 62.228 62.100 0.023 0.000 1.049 32 T CB 1.197 70.079 68.868 0.023 0.000 1.001 32 T HN 0.778 nan 8.240 nan 0.000 0.525 33 Q N 0.760 120.593 119.800 0.055 0.000 2.084 33 Q HA -0.044 4.296 4.340 -0.001 0.000 0.202 33 Q C -0.621 175.420 176.000 0.068 0.000 0.978 33 Q CA 1.451 57.298 55.803 0.073 0.000 0.844 33 Q CB -1.387 27.418 28.738 0.112 0.000 0.898 33 Q HN 0.626 nan 8.270 nan 0.000 0.426 34 P HA -0.172 nan 4.420 nan 0.000 0.218 34 P C 0.909 178.247 177.300 0.063 0.000 1.148 34 P CA 1.155 64.286 63.100 0.052 0.000 0.822 34 P CB 0.046 31.765 31.700 0.033 0.000 0.784 35 R N -0.017 120.521 120.500 0.063 0.000 2.066 35 R HA -0.074 4.266 4.340 -0.001 0.000 0.232 35 R C 1.948 178.367 176.300 0.198 0.000 1.131 35 R CA 1.434 57.597 56.100 0.105 0.000 0.955 35 R CB -1.485 28.862 30.300 0.078 0.000 0.851 35 R HN -0.044 nan 8.270 nan 0.000 0.432 36 V N 0.235 120.224 119.914 0.126 0.000 2.332 36 V HA -0.274 3.845 4.120 -0.001 0.000 0.248 36 V C 2.349 178.504 176.094 0.102 0.000 1.055 36 V CA 2.189 64.550 62.300 0.101 0.000 1.038 36 V CB -0.913 30.944 31.823 0.057 0.000 0.651 36 V HN 0.520 nan 8.190 nan 0.000 0.450 37 S N -0.098 115.661 115.700 0.097 0.000 2.353 37 S HA -0.278 4.192 4.470 -0.001 0.000 0.222 37 S C 1.797 176.465 174.600 0.114 0.000 1.035 37 S CA 2.095 60.348 58.200 0.087 0.000 1.025 37 S CB -0.528 62.716 63.200 0.073 0.000 0.902 37 S HN 0.661 nan 8.310 nan 0.000 0.440 38 D N 0.847 121.345 120.400 0.163 0.000 2.149 38 D HA -0.014 4.626 4.640 -0.001 0.000 0.198 38 D C 1.091 177.578 176.300 0.311 0.000 0.990 38 D CA 0.459 54.599 54.000 0.233 0.000 0.839 38 D CB -0.685 40.251 40.800 0.226 0.000 0.948 38 D HN 0.371 nan 8.370 nan 0.000 0.460 42 G N 2.496 111.326 108.800 0.050 0.000 2.198 42 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.257 42 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.257 42 G C -0.141 174.820 174.900 0.101 0.000 1.042 42 G CA 0.333 45.459 45.100 0.044 0.000 0.791 42 G HN 0.159 nan 8.290 nan 0.000 0.502 43 K N 0.096 120.602 120.400 0.177 0.000 2.243 43 K HA 0.329 4.649 4.320 -0.001 0.000 0.232 43 K C 1.728 178.525 176.600 0.329 0.000 1.237 43 K CA -0.343 56.079 56.287 0.224 0.000 1.161 43 K CB 0.144 32.775 32.500 0.218 0.000 1.505 43 K HN 0.504 nan 8.250 nan 0.000 0.271 44 I N 1.873 122.582 120.570 0.231 0.000 2.454 44 I HA -0.286 3.884 4.170 -0.001 0.000 0.254 44 I C 1.843 178.115 176.117 0.258 0.000 1.156 44 I CA 1.528 62.967 61.300 0.232 0.000 1.433 44 I CB 0.109 38.177 38.000 0.113 0.000 1.082 44 I HN 0.526 nan 8.210 nan 0.000 0.432 45 D N 0.831 121.352 120.400 0.201 0.000 2.263 45 D HA -0.224 4.415 4.640 -0.001 0.000 0.208 45 D C 1.891 178.283 176.300 0.153 0.000 0.971 45 D CA 1.095 55.173 54.000 0.130 0.000 0.867 45 D CB -0.524 40.370 40.800 0.156 0.000 0.929 45 D HN 0.427 nan 8.370 nan 0.000 0.492 46 L N -1.079 120.207 121.223 0.105 0.000 2.599 46 L HA 0.154 4.494 4.340 -0.001 0.000 0.230 46 L C 0.133 176.793 176.870 -0.349 0.000 1.141 46 L CA 0.041 54.777 54.840 -0.175 0.000 0.877 46 L CB -0.178 41.668 42.059 -0.354 0.000 1.009 46 L HN -0.166 nan 8.230 nan 0.000 0.447 47 F N -0.153 119.811 119.950 0.023 0.000 2.427 47 F HA 0.260 4.787 4.527 -0.000 0.000 0.348 47 F C 0.892 176.499 175.800 -0.322 0.000 1.125 47 F CA -0.963 56.985 58.000 -0.087 0.000 0.989 47 F CB 1.348 40.312 39.000 -0.060 0.000 1.165 47 F HN -0.155 nan 8.300 nan 0.000 0.442 48 S N 3.147 118.652 115.700 -0.325 0.000 2.600 48 S HA 0.305 4.775 4.470 -0.001 0.000 0.265 48 S C 1.094 175.577 174.600 -0.194 0.000 1.325 48 S CA -0.690 57.172 58.200 -0.563 0.000 1.002 48 S CB 0.833 63.857 63.200 -0.293 0.000 0.921 48 S HN 0.696 nan 8.310 nan 0.000 0.554 49 L N 0.354 121.484 121.223 -0.155 0.000 2.141 49 L HA -0.040 4.300 4.340 -0.001 0.000 0.209 49 L C 2.889 179.728 176.870 -0.051 0.000 1.094 49 L CA 1.666 56.462 54.840 -0.074 0.000 0.763 49 L CB -0.592 41.430 42.059 -0.063 0.000 0.908 49 L HN 0.890 nan 8.230 nan 0.000 0.437 50 E N 0.194 120.366 120.200 -0.047 0.000 2.106 50 E HA -0.202 4.147 4.350 -0.001 0.000 0.192 50 E C 2.291 178.884 176.600 -0.011 0.000 0.984 50 E CA 1.344 57.728 56.400 -0.027 0.000 0.806 50 E CB 0.129 29.817 29.700 -0.020 0.000 0.750 50 E HN 0.489 nan 8.360 nan 0.000 0.458 51 S N 0.404 116.106 115.700 0.004 0.000 2.368 51 S HA -0.149 4.320 4.470 -0.001 0.000 0.224 51 S C 2.079 176.711 174.600 0.054 0.000 1.029 51 S CA 0.906 59.135 58.200 0.048 0.000 0.988 51 S CB -0.613 62.644 63.200 0.096 0.000 0.838 51 S HN 0.299 nan 8.310 nan 0.000 0.462 52 L N 0.738 121.984 121.223 0.039 0.000 2.042 52 L HA -0.050 4.289 4.340 -0.001 0.000 0.210 52 L C 2.649 179.495 176.870 -0.040 0.000 1.076 52 L CA 1.463 56.290 54.840 -0.021 0.000 0.749 52 L CB -0.623 41.408 42.059 -0.048 0.000 0.893 52 L HN 0.319 nan 8.230 nan 0.000 0.432 53 I N -1.001 119.548 120.570 -0.034 0.000 2.315 53 I HA -0.185 3.985 4.170 -0.001 0.000 0.248 53 I C 1.059 177.155 176.117 -0.035 0.000 1.117 53 I CA 0.418 61.694 61.300 -0.040 0.000 1.404 53 I CB -0.323 37.654 38.000 -0.038 0.000 1.071 53 I HN 0.217 nan 8.210 nan 0.000 0.419 57 T N -1.202 113.314 114.554 -0.063 0.000 2.857 57 T HA -0.026 4.323 4.350 -0.001 0.000 0.266 57 T C 1.772 176.446 174.700 -0.043 0.000 1.048 57 T CA 1.971 64.041 62.100 -0.051 0.000 1.139 57 T CB -0.243 68.602 68.868 -0.039 0.000 0.874 57 T HN 0.115 nan 8.240 nan 0.000 0.455 58 S N 2.033 117.710 115.700 -0.039 0.000 2.400 58 S HA 0.023 4.492 4.470 -0.001 0.000 0.232 58 S C 1.835 176.414 174.600 -0.034 0.000 1.025 58 S CA 1.402 59.583 58.200 -0.033 0.000 0.993 58 S CB -0.629 62.554 63.200 -0.029 0.000 0.808 58 S HN 0.845 nan 8.310 nan 0.000 0.478 59 I N -2.070 118.473 120.570 -0.045 0.000 3.793 59 I HA 0.445 4.614 4.170 -0.001 0.000 0.315 59 I C 1.176 177.268 176.117 -0.041 0.000 1.275 59 I CA 0.400 61.676 61.300 -0.039 0.000 1.214 59 I CB -0.324 37.651 38.000 -0.043 0.000 1.018 59 I HN 0.257 nan 8.210 nan 0.000 0.439 60 G N 1.548 110.320 108.800 -0.046 0.000 2.141 60 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.231 60 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.231 60 G C -0.022 174.847 174.900 -0.051 0.000 0.984 60 G CA 0.017 45.095 45.100 -0.037 0.000 0.660 60 G HN 0.371 nan 8.290 nan 0.000 0.525 61 L N 0.243 121.414 121.223 -0.087 0.000 2.399 61 L HA 0.618 4.957 4.340 -0.001 0.000 0.265 61 L C 0.529 177.357 176.870 -0.071 0.000 1.089 61 L CA -0.953 53.827 54.840 -0.100 0.000 0.802 61 L CB 1.243 43.193 42.059 -0.182 0.000 1.180 61 L HN 0.006 nan 8.230 nan 0.000 0.454 62 K N 0.988 121.352 120.400 -0.059 0.000 2.244 62 K HA 0.588 4.907 4.320 -0.001 0.000 0.260 62 K C -0.741 175.831 176.600 -0.046 0.000 0.951 62 K CA -0.692 55.569 56.287 -0.044 0.000 0.826 62 K CB 2.117 34.599 32.500 -0.031 0.000 1.108 62 K HN 0.349 nan 8.250 nan 0.000 0.433 63 V N 1.934 121.823 119.914 -0.042 0.000 2.417 63 V HA 0.419 4.539 4.120 -0.001 0.000 0.291 63 V C -0.187 175.888 176.094 -0.031 0.000 1.024 63 V CA -0.693 61.583 62.300 -0.040 0.000 0.861 63 V CB 1.790 33.587 31.823 -0.044 0.000 0.985 63 V HN 0.835 nan 8.190 nan 0.000 0.436 64 E N 4.682 124.866 120.200 -0.027 0.000 2.199 64 E HA 0.618 4.967 4.350 -0.001 0.000 0.269 64 E C -0.734 175.853 176.600 -0.022 0.000 0.899 64 E CA -0.601 55.785 56.400 -0.022 0.000 0.772 64 E CB 2.601 32.291 29.700 -0.018 0.000 1.155 64 E HN 0.526 nan 8.360 nan 0.000 0.408 65 I N 2.227 122.784 120.570 -0.022 0.000 2.460 65 I HA 0.484 4.654 4.170 -0.001 0.000 0.298 65 I C -0.040 176.067 176.117 -0.017 0.000 0.989 65 I CA -0.993 60.294 61.300 -0.022 0.000 1.173 65 I CB 1.581 39.565 38.000 -0.027 0.000 1.338 65 I HN 0.514 nan 8.210 nan 0.000 0.456 66 N N 5.339 124.030 118.700 -0.014 0.000 2.346 66 N HA 0.550 5.289 4.740 -0.001 0.000 0.289 66 N C -1.392 174.112 175.510 -0.010 0.000 1.027 66 N CA -0.394 52.650 53.050 -0.010 0.000 0.864 66 N CB 1.466 39.949 38.487 -0.007 0.000 1.370 66 N HN 0.471 nan 8.380 nan 0.000 0.481 67 I N 1.738 122.303 120.570 -0.008 0.000 2.354 67 I HA 0.515 4.685 4.170 -0.001 0.000 0.292 67 I C 0.223 176.339 176.117 -0.002 0.000 0.989 67 I CA -0.669 60.627 61.300 -0.007 0.000 1.188 67 I CB 1.441 39.435 38.000 -0.009 0.000 1.342 67 I HN 0.518 nan 8.210 nan 0.000 0.457 68 K N 3.129 123.530 120.400 0.001 0.000 2.324 68 K HA 0.775 5.094 4.320 -0.001 0.000 0.253 68 K C -0.826 175.777 176.600 0.006 0.000 0.932 68 K CA -0.089 56.200 56.287 0.004 0.000 0.799 68 K CB 1.132 33.635 32.500 0.005 0.000 1.154 68 K HN 0.782 nan 8.250 nan 0.000 0.425 69 D N 0.000 120.403 120.400 0.005 0.000 6.856 69 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 69 D CA 0.000 54.004 54.000 0.006 0.000 0.868 69 D CB 0.000 nan 40.800 nan 0.000 0.688 69 D HN 0.000 nan 8.370 nan 0.000 0.683