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 2h8n_1_B DATA FIRST_RESID 62 DATA SEQUENCE AEPALREQQL QQELLALKQK QQIQRQILIA EFQRQHEQLS RQHEAQLHEH DATA SEQUENCE IKQQQEMLAM KHQQELLE 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 62 A HA 0.000 nan 4.320 nan 0.000 0.244 62 A C 0.000 177.584 177.584 -0.000 0.000 1.274 62 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 62 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 63 E N -1.390 118.810 120.200 -0.000 0.000 3.072 63 E HA 0.156 4.506 4.350 -0.000 0.000 0.281 63 E C -1.607 174.993 176.600 -0.000 0.000 1.161 63 E CA 0.488 56.888 56.400 -0.000 0.000 2.012 63 E CB 0.094 29.793 29.700 -0.000 0.000 2.263 63 E HN 0.373 nan 8.360 nan 0.000 1.016 64 P HA -0.008 nan 4.420 nan 0.000 0.217 64 P C 0.919 178.219 177.300 -0.000 0.000 1.150 64 P CA 2.216 65.316 63.100 -0.000 0.000 0.832 64 P CB 0.001 31.700 31.700 -0.000 0.000 0.787 65 A N -1.051 121.769 122.820 -0.000 0.000 2.019 65 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 65 A C 2.025 179.609 177.584 -0.000 0.000 1.164 65 A CA 1.278 53.315 52.037 -0.000 0.000 0.644 65 A CB -1.453 17.547 19.000 -0.000 0.000 0.805 65 A HN 0.090 nan 8.150 nan 0.000 0.449 66 L N -1.084 120.139 121.223 -0.000 0.000 2.095 66 L HA 0.064 4.404 4.340 -0.000 0.000 0.204 66 L C 2.387 179.256 176.870 -0.000 0.000 1.080 66 L CA 1.644 56.484 54.840 -0.000 0.000 0.759 66 L CB -0.654 41.405 42.059 -0.000 0.000 0.914 66 L HN 0.249 nan 8.230 nan 0.000 0.439 67 R N -0.562 119.938 120.500 -0.000 0.000 2.189 67 R HA -0.122 4.218 4.340 -0.000 0.000 0.223 67 R C 2.164 178.464 176.300 -0.000 0.000 1.092 67 R CA 0.904 57.003 56.100 -0.000 0.000 0.989 67 R CB -0.163 30.137 30.300 -0.000 0.000 0.876 67 R HN 0.472 nan 8.270 nan 0.000 0.457 68 E N 0.024 120.224 120.200 -0.000 0.000 2.028 68 E HA -0.256 4.094 4.350 -0.000 0.000 0.191 68 E C 1.784 178.384 176.600 -0.000 0.000 0.988 68 E CA 1.128 57.528 56.400 -0.000 0.000 0.799 68 E CB 0.003 29.703 29.700 -0.000 0.000 0.755 68 E HN 0.362 nan 8.360 nan 0.000 0.447 69 Q N 0.392 120.192 119.800 -0.000 0.000 2.135 69 Q HA -0.262 4.078 4.340 -0.000 0.000 0.204 69 Q C 2.268 178.268 176.000 -0.000 0.000 0.981 69 Q CA 1.804 57.607 55.803 -0.000 0.000 0.856 69 Q CB -0.057 28.681 28.738 -0.000 0.000 0.902 69 Q HN 0.359 nan 8.270 nan 0.000 0.425 70 Q N 0.047 119.847 119.800 -0.000 0.000 2.050 70 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 70 Q C 2.148 178.148 176.000 -0.000 0.000 0.980 70 Q CA 1.215 57.018 55.803 -0.000 0.000 0.840 70 Q CB -0.068 28.669 28.738 -0.000 0.000 0.898 70 Q HN 0.471 nan 8.270 nan 0.000 0.424 71 L N 0.375 121.597 121.223 -0.000 0.000 2.046 71 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 71 L C 2.637 179.507 176.870 -0.001 0.000 1.077 71 L CA 1.337 56.177 54.840 -0.001 0.000 0.747 71 L CB -0.319 41.739 42.059 -0.001 0.000 0.896 71 L HN 0.341 nan 8.230 nan 0.000 0.432 72 Q N -0.555 119.245 119.800 -0.001 0.000 2.050 72 Q HA -0.272 4.068 4.340 -0.000 0.000 0.202 72 Q C 2.239 178.238 176.000 -0.000 0.000 0.980 72 Q CA 1.629 57.432 55.803 -0.001 0.000 0.840 72 Q CB -0.174 28.564 28.738 -0.000 0.000 0.898 72 Q HN 0.578 nan 8.270 nan 0.000 0.424 73 Q N 0.701 120.501 119.800 -0.000 0.000 2.050 73 Q HA -0.191 4.149 4.340 -0.000 0.000 0.202 73 Q C 1.906 177.905 176.000 -0.000 0.000 0.980 73 Q CA 1.126 56.928 55.803 -0.000 0.000 0.840 73 Q CB -0.060 28.678 28.738 0.000 0.000 0.898 73 Q HN 0.384 nan 8.270 nan 0.000 0.424 74 E N 0.222 120.422 120.200 -0.000 0.000 2.209 74 E HA -0.207 4.143 4.350 -0.000 0.000 0.196 74 E C 1.773 178.373 176.600 -0.001 0.000 0.993 74 E CA 0.499 56.899 56.400 -0.000 0.000 0.819 74 E CB 0.087 29.787 29.700 -0.000 0.000 0.745 74 E HN 0.142 nan 8.360 nan 0.000 0.477 75 L N 0.222 121.445 121.223 -0.001 0.000 2.034 75 L HA -0.103 4.237 4.340 -0.000 0.000 0.203 75 L C 2.009 178.878 176.870 -0.001 0.000 1.074 75 L CA 1.376 56.216 54.840 -0.001 0.000 0.748 75 L CB -0.313 41.745 42.059 -0.001 0.000 0.905 75 L HN 0.131 nan 8.230 nan 0.000 0.439 76 L N -0.532 120.691 121.223 -0.001 0.000 2.127 76 L HA -0.220 4.120 4.340 -0.000 0.000 0.211 76 L C 2.533 179.403 176.870 -0.000 0.000 1.089 76 L CA 1.141 55.980 54.840 -0.000 0.000 0.757 76 L CB -0.834 41.225 42.059 -0.000 0.000 0.899 76 L HN 0.386 nan 8.230 nan 0.000 0.434 77 A N -0.491 122.329 122.820 -0.000 0.000 1.968 77 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 77 A C 2.160 179.744 177.584 0.000 0.000 1.169 77 A CA 0.998 53.036 52.037 0.000 0.000 0.638 77 A CB -0.397 18.603 19.000 0.000 0.000 0.812 77 A HN 0.293 nan 8.150 nan 0.000 0.446 78 L N 0.203 121.425 121.223 -0.000 0.000 2.056 78 L HA -0.102 4.237 4.340 -0.000 0.000 0.207 78 L C 2.308 179.177 176.870 -0.001 0.000 1.078 78 L CA 2.445 57.285 54.840 -0.001 0.000 0.749 78 L CB -0.514 41.544 42.059 -0.001 0.000 0.901 78 L HN 0.483 nan 8.230 nan 0.000 0.433 79 K N -0.833 119.566 120.400 -0.001 0.000 1.991 79 K HA -0.288 4.032 4.320 -0.000 0.000 0.212 79 K C 2.204 178.804 176.600 -0.000 0.000 1.049 79 K CA 2.092 58.379 56.287 -0.001 0.000 0.932 79 K CB -0.347 32.152 32.500 -0.001 0.000 0.717 79 K HN 0.471 nan 8.250 nan 0.000 0.441 80 Q N 0.793 120.593 119.800 0.000 0.000 2.077 80 Q HA -0.252 4.088 4.340 -0.000 0.000 0.206 80 Q C 2.166 178.167 176.000 0.001 0.000 0.989 80 Q CA 2.202 58.006 55.803 0.001 0.000 0.853 80 Q CB -0.066 28.673 28.738 0.001 0.000 0.907 80 Q HN 0.303 nan 8.270 nan 0.000 0.418 81 K N -0.152 120.249 120.400 0.001 0.000 2.026 81 K HA -0.217 4.103 4.320 -0.000 0.000 0.208 81 K C 2.082 178.683 176.600 0.001 0.000 1.048 81 K CA 1.774 58.061 56.287 0.001 0.000 0.929 81 K CB -0.005 32.496 32.500 0.001 0.000 0.713 81 K HN 0.305 nan 8.250 nan 0.000 0.439 82 Q N 0.267 120.067 119.800 -0.000 0.000 2.084 82 Q HA -0.235 4.105 4.340 -0.000 0.000 0.202 82 Q C 2.266 178.265 176.000 -0.001 0.000 0.978 82 Q CA 1.757 57.559 55.803 -0.001 0.000 0.844 82 Q CB -0.108 28.629 28.738 -0.003 0.000 0.898 82 Q HN 0.460 nan 8.270 nan 0.000 0.426 83 Q N 0.743 120.543 119.800 -0.000 0.000 2.135 83 Q HA -0.186 4.154 4.340 -0.000 0.000 0.204 83 Q C 1.932 177.933 176.000 0.003 0.000 0.981 83 Q CA 1.201 57.005 55.803 0.000 0.000 0.856 83 Q CB -0.001 28.737 28.738 0.001 0.000 0.902 83 Q HN 0.453 nan 8.270 nan 0.000 0.425 84 I N 0.249 120.821 120.570 0.004 0.000 2.500 84 I HA -0.234 3.936 4.170 -0.000 0.000 0.252 84 I C 2.204 178.326 176.117 0.007 0.000 1.142 84 I CA 0.840 62.144 61.300 0.006 0.000 1.451 84 I CB -0.274 37.730 38.000 0.006 0.000 1.093 84 I HN 0.274 nan 8.210 nan 0.000 0.430 85 Q N 0.661 120.464 119.800 0.005 0.000 2.167 85 Q HA -0.165 4.175 4.340 -0.000 0.000 0.202 85 Q C 2.296 178.299 176.000 0.006 0.000 0.970 85 Q CA 1.188 56.995 55.803 0.006 0.000 0.855 85 Q CB -0.137 28.602 28.738 0.003 0.000 0.911 85 Q HN 0.435 nan 8.270 nan 0.000 0.438 86 R N 0.591 121.093 120.500 0.003 0.000 2.081 86 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 86 R C 2.283 178.588 176.300 0.009 0.000 1.131 86 R CA 1.473 57.573 56.100 0.000 0.000 0.960 86 R CB -0.002 30.295 30.300 -0.004 0.000 0.856 86 R HN 0.351 nan 8.270 nan 0.000 0.436 87 Q N 0.090 119.898 119.800 0.013 0.000 2.084 87 Q HA -0.142 4.197 4.340 -0.000 0.000 0.202 87 Q C 2.130 178.146 176.000 0.028 0.000 0.978 87 Q CA 1.312 57.128 55.803 0.020 0.000 0.844 87 Q CB -0.094 28.654 28.738 0.017 0.000 0.898 87 Q HN 0.383 nan 8.270 nan 0.000 0.426 88 I N 0.486 121.070 120.570 0.023 0.000 2.286 88 I HA -0.264 3.906 4.170 -0.000 0.000 0.248 88 I C 2.282 178.422 176.117 0.038 0.000 1.115 88 I CA 0.609 61.926 61.300 0.027 0.000 1.392 88 I CB -0.150 37.862 38.000 0.020 0.000 1.065 88 I HN 0.199 nan 8.210 nan 0.000 0.418 89 L N 0.659 121.902 121.223 0.032 0.000 2.017 89 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 89 L C 2.313 179.226 176.870 0.071 0.000 1.073 89 L CA 1.890 56.752 54.840 0.038 0.000 0.745 89 L CB -0.363 41.700 42.059 0.008 0.000 0.894 89 L HN 0.069 nan 8.230 nan 0.000 0.432 90 I N 0.199 120.807 120.570 0.064 0.000 2.315 90 I HA -0.208 3.962 4.170 -0.000 0.000 0.248 90 I C 2.711 178.917 176.117 0.148 0.000 1.117 90 I CA 1.380 62.746 61.300 0.110 0.000 1.404 90 I CB -2.019 36.025 38.000 0.074 0.000 1.071 90 I HN 0.380 nan 8.210 nan 0.000 0.419 91 A N 0.776 123.652 122.820 0.094 0.000 1.877 91 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 91 A C 2.242 179.876 177.584 0.083 0.000 1.186 91 A CA 1.630 53.712 52.037 0.075 0.000 0.620 91 A CB -0.664 18.365 19.000 0.048 0.000 0.822 91 A HN 0.478 nan 8.150 nan 0.000 0.443 92 E N -1.432 118.824 120.200 0.093 0.000 2.085 92 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 92 E C 1.767 178.450 176.600 0.139 0.000 0.994 92 E CA 1.501 57.958 56.400 0.094 0.000 0.801 92 E CB -0.299 29.456 29.700 0.092 0.000 0.743 92 E HN 0.697 nan 8.360 nan 0.000 0.453 93 F N 1.963 121.926 119.950 0.021 0.000 2.163 93 F HA -0.174 4.353 4.527 -0.000 0.000 0.297 93 F C 2.521 178.361 175.800 0.067 0.000 1.094 93 F CA 1.358 59.377 58.000 0.032 0.000 1.290 93 F CB -0.180 38.828 39.000 0.012 0.000 1.017 93 F HN -0.084 nan 8.300 nan 0.000 0.483 94 Q N 1.619 121.442 119.800 0.039 0.000 2.045 94 Q HA -0.301 4.039 4.340 -0.000 0.000 0.206 94 Q C 2.484 178.430 176.000 -0.091 0.000 0.991 94 Q CA 2.346 58.128 55.803 -0.035 0.000 0.851 94 Q CB -0.784 27.986 28.738 0.054 0.000 0.911 94 Q HN 0.559 nan 8.270 nan 0.000 0.418 95 R N -0.030 120.440 120.500 -0.049 0.000 2.094 95 R HA -0.197 4.143 4.340 -0.000 0.000 0.239 95 R C 2.407 178.645 176.300 -0.104 0.000 1.137 95 R CA 2.159 58.222 56.100 -0.061 0.000 0.943 95 R CB -0.243 30.043 30.300 -0.024 0.000 0.850 95 R HN 0.436 nan 8.270 nan 0.000 0.433 96 Q N -1.152 118.581 119.800 -0.111 0.000 2.124 96 Q HA -0.232 4.108 4.340 -0.000 0.000 0.202 96 Q C 2.077 177.958 176.000 -0.199 0.000 0.977 96 Q CA 1.816 57.545 55.803 -0.124 0.000 0.850 96 Q CB -0.242 28.459 28.738 -0.061 0.000 0.901 96 Q HN 0.553 nan 8.270 nan 0.000 0.429 97 H N 0.844 119.641 119.070 -0.455 0.000 2.326 97 H HA -0.125 4.431 4.556 -0.000 0.000 0.301 97 H C 1.912 177.088 175.328 -0.253 0.000 1.081 97 H CA 1.889 57.662 56.048 -0.457 0.000 1.334 97 H CB 0.109 29.426 29.762 -0.741 0.000 1.385 97 H HN 0.088 nan 8.280 nan 0.000 0.504 98 E N 0.430 120.379 120.200 -0.418 0.000 2.110 98 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 98 E C 2.432 178.868 176.600 -0.274 0.000 0.988 98 E CA 1.423 57.604 56.400 -0.365 0.000 0.804 98 E CB -0.276 29.311 29.700 -0.188 0.000 0.745 98 E HN 0.700 nan 8.360 nan 0.000 0.458 99 Q N -0.406 119.264 119.800 -0.216 0.000 1.993 99 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 99 Q C 2.246 178.119 176.000 -0.212 0.000 0.984 99 Q CA 1.826 57.527 55.803 -0.170 0.000 0.837 99 Q CB -0.300 28.362 28.738 -0.127 0.000 0.902 99 Q HN 0.400 nan 8.270 nan 0.000 0.423 100 L N 0.373 121.445 121.223 -0.253 0.000 2.093 100 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 100 L C 2.236 178.841 176.870 -0.442 0.000 1.085 100 L CA 1.706 56.333 54.840 -0.354 0.000 0.755 100 L CB -0.476 41.402 42.059 -0.303 0.000 0.904 100 L HN 0.116 nan 8.230 nan 0.000 0.435 101 S N -0.291 115.200 115.700 -0.348 0.000 2.370 101 S HA -0.195 4.275 4.470 -0.000 0.000 0.226 101 S C 1.999 176.495 174.600 -0.173 0.000 1.033 101 S CA 1.577 59.623 58.200 -0.257 0.000 1.011 101 S CB -0.291 62.683 63.200 -0.377 0.000 0.852 101 S HN 0.498 nan 8.310 nan 0.000 0.457 102 R N 0.597 120.991 120.500 -0.178 0.000 2.153 102 R HA 0.037 4.377 4.340 -0.000 0.000 0.218 102 R C 2.524 178.764 176.300 -0.100 0.000 1.072 102 R CA 0.814 56.846 56.100 -0.113 0.000 0.990 102 R CB -0.167 30.077 30.300 -0.094 0.000 0.889 102 R HN 0.514 nan 8.270 nan 0.000 0.452 103 Q N -0.459 119.250 119.800 -0.152 0.000 2.020 103 Q HA -0.132 4.208 4.340 -0.000 0.000 0.198 103 Q C 1.868 177.837 176.000 -0.053 0.000 0.974 103 Q CA 1.102 56.834 55.803 -0.119 0.000 0.829 103 Q CB -0.101 28.531 28.738 -0.176 0.000 0.894 103 Q HN 0.421 nan 8.270 nan 0.000 0.433 104 H N 0.874 119.901 119.070 -0.071 0.000 2.321 104 H HA -0.190 4.366 4.556 -0.000 0.000 0.295 104 H C 1.950 177.212 175.328 -0.111 0.000 1.102 104 H CA 1.767 57.771 56.048 -0.074 0.000 1.266 104 H CB -0.333 29.386 29.762 -0.072 0.000 1.363 104 H HN 0.410 nan 8.280 nan 0.000 0.492 105 E N 0.561 120.750 120.200 -0.018 0.000 2.085 105 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 105 E C 2.200 178.651 176.600 -0.248 0.000 0.994 105 E CA 1.057 57.338 56.400 -0.200 0.000 0.801 105 E CB -0.066 29.527 29.700 -0.178 0.000 0.743 105 E HN 0.416 nan 8.360 nan 0.000 0.453 106 A N 0.290 123.066 122.820 -0.073 0.000 2.172 106 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 106 A C 1.862 179.468 177.584 0.036 0.000 1.154 106 A CA 1.130 53.178 52.037 0.018 0.000 0.701 106 A CB -0.205 18.811 19.000 0.027 0.000 0.789 106 A HN 0.357 nan 8.150 nan 0.000 0.465 107 Q N -0.875 118.935 119.800 0.017 0.000 2.259 107 Q HA 0.205 4.545 4.340 -0.000 0.000 0.201 107 Q C 1.827 177.862 176.000 0.059 0.000 0.938 107 Q CA 0.567 56.401 55.803 0.051 0.000 0.872 107 Q CB -0.117 28.658 28.738 0.062 0.000 0.971 107 Q HN 0.602 nan 8.270 nan 0.000 0.494 108 L N 0.177 121.385 121.223 -0.026 0.000 2.093 108 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 108 L C 2.261 179.162 176.870 0.052 0.000 1.085 108 L CA 0.916 55.723 54.840 -0.055 0.000 0.755 108 L CB -0.293 41.666 42.059 -0.168 0.000 0.904 108 L HN 0.319 nan 8.230 nan 0.000 0.435 109 H N -0.657 118.445 119.070 0.054 0.000 2.333 109 H HA -0.156 4.400 4.556 -0.000 0.000 0.302 109 H C 2.003 177.373 175.328 0.070 0.000 1.075 109 H CA 1.317 57.396 56.048 0.051 0.000 1.348 109 H CB -0.216 29.564 29.762 0.030 0.000 1.393 109 H HN 0.357 nan 8.280 nan 0.000 0.509 110 E N 0.237 120.553 120.200 0.193 0.000 2.284 110 E HA -0.262 4.088 4.350 -0.000 0.000 0.200 110 E C 2.004 178.674 176.600 0.116 0.000 1.008 110 E CA 0.931 57.403 56.400 0.120 0.000 0.829 110 E CB -0.032 29.719 29.700 0.086 0.000 0.744 110 E HN 0.496 nan 8.360 nan 0.000 0.491 111 H N 0.558 119.658 119.070 0.050 0.000 2.372 111 H HA -0.029 4.527 4.556 -0.000 0.000 0.301 111 H C 2.181 177.532 175.328 0.038 0.000 1.065 111 H CA 1.500 57.568 56.048 0.033 0.000 1.364 111 H CB -0.042 29.733 29.762 0.023 0.000 1.406 111 H HN 0.234 nan 8.280 nan 0.000 0.521 112 I N 0.859 121.583 120.570 0.257 0.000 2.208 112 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 112 I C 2.412 178.581 176.117 0.086 0.000 1.097 112 I CA 1.360 62.764 61.300 0.173 0.000 1.363 112 I CB -0.286 37.805 38.000 0.152 0.000 1.051 112 I HN 0.074 nan 8.210 nan 0.000 0.413 113 K N 0.811 121.252 120.400 0.068 0.000 2.611 113 K HA -0.070 4.250 4.320 -0.000 0.000 0.193 113 K C 1.389 177.992 176.600 0.005 0.000 1.026 113 K CA 0.721 57.025 56.287 0.029 0.000 1.063 113 K CB 0.202 32.719 32.500 0.029 0.000 0.839 113 K HN 0.482 nan 8.250 nan 0.000 0.505 114 Q N -1.636 118.156 119.800 -0.014 0.000 2.237 114 Q HA 0.030 4.369 4.340 -0.000 0.000 0.254 114 Q C 1.340 177.295 176.000 -0.074 0.000 0.771 114 Q CA -0.257 55.512 55.803 -0.056 0.000 0.958 114 Q CB 0.383 29.062 28.738 -0.097 0.000 1.202 114 Q HN 0.159 nan 8.270 nan 0.000 0.492 115 Q N 1.306 121.066 119.800 -0.066 0.000 2.488 115 Q HA -0.108 4.232 4.340 -0.000 0.000 0.211 115 Q C 1.524 177.525 176.000 0.001 0.000 0.967 115 Q CA 1.076 56.859 55.803 -0.032 0.000 0.926 115 Q CB 0.437 29.226 28.738 0.084 0.000 0.992 115 Q HN 0.406 nan 8.270 nan 0.000 0.506 116 Q N 0.229 120.031 119.800 0.003 0.000 1.990 116 Q HA -0.106 4.234 4.340 -0.000 0.000 0.195 116 Q C 1.521 177.521 176.000 -0.001 0.000 0.977 116 Q CA 0.963 56.771 55.803 0.008 0.000 0.828 116 Q CB 0.101 28.846 28.738 0.011 0.000 0.896 116 Q HN 0.334 nan 8.270 nan 0.000 0.447 117 E N 0.571 120.767 120.200 -0.007 0.000 2.171 117 E HA -0.252 4.098 4.350 -0.000 0.000 0.197 117 E C 2.029 178.622 176.600 -0.011 0.000 0.997 117 E CA 1.143 57.539 56.400 -0.007 0.000 0.810 117 E CB -0.252 29.442 29.700 -0.012 0.000 0.738 117 E HN 0.427 nan 8.360 nan 0.000 0.467 118 M N 1.098 120.685 119.600 -0.022 0.000 2.126 118 M HA -0.189 4.291 4.480 -0.000 0.000 0.259 118 M C 2.115 178.401 176.300 -0.022 0.000 1.073 118 M CA 1.751 57.035 55.300 -0.026 0.000 1.103 118 M CB -0.567 32.010 32.600 -0.038 0.000 1.284 118 M HN 0.160 nan 8.290 nan 0.000 0.420 119 L N -0.067 121.143 121.223 -0.021 0.000 2.456 119 L HA -0.120 4.220 4.340 -0.000 0.000 0.224 119 L C 2.473 179.339 176.870 -0.007 0.000 1.148 119 L CA 0.451 55.274 54.840 -0.029 0.000 0.825 119 L CB -0.920 41.124 42.059 -0.026 0.000 0.937 119 L HN 0.408 nan 8.230 nan 0.000 0.450 120 A N 0.365 123.189 122.820 0.007 0.000 1.821 120 A HA -0.248 4.072 4.320 -0.000 0.000 0.215 120 A C 2.187 179.792 177.584 0.035 0.000 1.214 120 A CA 1.388 53.440 52.037 0.025 0.000 0.608 120 A CB -0.592 18.417 19.000 0.016 0.000 0.862 120 A HN 0.347 nan 8.150 nan 0.000 0.448 121 M N -0.437 119.175 119.600 0.019 0.000 2.623 121 M HA -0.135 4.345 4.480 -0.000 0.000 0.258 121 M C 1.802 178.120 176.300 0.029 0.000 1.067 121 M CA 1.573 56.886 55.300 0.022 0.000 1.068 121 M CB -0.186 32.419 32.600 0.010 0.000 1.409 121 M HN 0.523 nan 8.290 nan 0.000 0.504 122 K N -1.098 119.313 120.400 0.018 0.000 2.116 122 K HA -0.145 4.175 4.320 -0.000 0.000 0.203 122 K C 1.230 177.873 176.600 0.073 0.000 1.052 122 K CA 1.358 57.643 56.287 -0.005 0.000 0.952 122 K CB 0.095 32.546 32.500 -0.080 0.000 0.729 122 K HN 0.580 nan 8.250 nan 0.000 0.446 123 H N -1.343 117.727 119.070 -0.000 0.000 2.735 123 H HA 0.014 4.569 4.556 -0.000 0.000 0.250 123 H C 2.022 177.349 175.328 -0.001 0.000 0.948 123 H CA 0.301 56.349 56.048 -0.000 0.000 1.137 123 H CB 0.602 30.365 29.762 0.001 0.000 1.440 123 H HN 0.234 nan 8.280 nan 0.000 0.444 124 Q N 1.066 120.941 119.800 0.126 0.000 2.325 124 Q HA -0.259 4.081 4.340 -0.000 0.000 0.211 124 Q C 1.628 177.649 176.000 0.035 0.000 0.988 124 Q CA 1.981 57.819 55.803 0.057 0.000 0.887 124 Q CB 0.014 28.777 28.738 0.042 0.000 0.915 124 Q HN 0.478 nan 8.270 nan 0.000 0.440 125 Q N -0.653 119.174 119.800 0.045 0.000 2.185 125 Q HA 0.009 4.349 4.340 -0.000 0.000 0.234 125 Q C 1.104 177.123 176.000 0.032 0.000 0.819 125 Q CA 0.094 55.913 55.803 0.028 0.000 0.961 125 Q CB 0.556 29.308 28.738 0.023 0.000 1.140 125 Q HN 0.286 nan 8.270 nan 0.000 0.492 126 E N 0.402 120.638 120.200 0.060 0.000 2.209 126 E HA -0.164 4.186 4.350 -0.000 0.000 0.196 126 E C 1.204 177.811 176.600 0.012 0.000 0.993 126 E CA 0.885 57.327 56.400 0.070 0.000 0.819 126 E CB -0.014 29.798 29.700 0.187 0.000 0.745 126 E HN 0.317 nan 8.360 nan 0.000 0.477 127 L N -0.289 120.926 121.223 -0.014 0.000 2.450 127 L HA -0.064 4.276 4.340 -0.000 0.000 0.224 127 L C 1.341 178.203 176.870 -0.012 0.000 1.149 127 L CA 1.235 56.057 54.840 -0.029 0.000 0.816 127 L CB -0.269 41.770 42.059 -0.033 0.000 0.932 127 L HN 0.210 nan 8.230 nan 0.000 0.449 128 L N -1.589 119.634 121.223 0.000 0.000 3.168 128 L HA 0.287 4.627 4.340 -0.000 0.000 0.277 128 L C 0.178 177.053 176.870 0.008 0.000 1.245 128 L CA -0.095 54.747 54.840 0.003 0.000 1.035 128 L CB 0.326 42.387 42.059 0.004 0.000 1.399 128 L HN 0.198 nan 8.230 nan 0.000 0.580 129 E N 0.000 120.207 120.200 0.012 0.000 0.000 129 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 129 E CA 0.000 56.411 56.400 0.018 0.000 0.000 129 E CB 0.000 29.716 29.700 0.027 0.000 0.000 129 E HN 0.000 nan 8.360 nan 0.000 0.000