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_A 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 -1.122 119.078 120.200 -0.000 0.000 2.876 63 E HA 0.127 4.477 4.350 -0.000 0.000 0.286 63 E C -1.630 174.969 176.600 -0.000 0.000 1.128 63 E CA 0.498 56.898 56.400 -0.000 0.000 2.071 63 E CB -0.065 29.635 29.700 -0.000 0.000 2.256 63 E HN 0.369 nan 8.360 nan 0.000 1.056 64 P HA 0.011 nan 4.420 nan 0.000 0.218 64 P C 0.861 178.161 177.300 -0.001 0.000 1.149 64 P CA 2.128 65.228 63.100 -0.001 0.000 0.817 64 P CB 0.010 31.710 31.700 -0.001 0.000 0.785 65 A N -1.050 121.769 122.820 -0.000 0.000 2.019 65 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 65 A C 2.002 179.586 177.584 -0.000 0.000 1.164 65 A CA 1.284 53.321 52.037 -0.000 0.000 0.644 65 A CB -1.414 17.586 19.000 -0.000 0.000 0.805 65 A HN 0.084 nan 8.150 nan 0.000 0.449 66 L N -0.995 120.228 121.223 -0.000 0.000 2.023 66 L HA 0.036 4.375 4.340 -0.000 0.000 0.205 66 L C 2.422 179.292 176.870 -0.000 0.000 1.073 66 L CA 1.626 56.465 54.840 -0.000 0.000 0.745 66 L CB -0.703 41.356 42.059 -0.000 0.000 0.900 66 L HN 0.183 nan 8.230 nan 0.000 0.435 67 R N -0.342 120.158 120.500 -0.000 0.000 2.152 67 R HA -0.134 4.206 4.340 -0.000 0.000 0.232 67 R C 2.159 178.458 176.300 -0.001 0.000 1.117 67 R CA 0.914 57.013 56.100 -0.001 0.000 0.981 67 R CB -0.389 29.910 30.300 -0.001 0.000 0.870 67 R HN 0.475 nan 8.270 nan 0.000 0.451 68 E N -0.221 119.978 120.200 -0.001 0.000 2.152 68 E HA -0.190 4.159 4.350 -0.000 0.000 0.192 68 E C 1.697 178.296 176.600 -0.001 0.000 0.983 68 E CA 0.808 57.208 56.400 -0.001 0.000 0.818 68 E CB 0.135 29.834 29.700 -0.001 0.000 0.758 68 E HN 0.366 nan 8.360 nan 0.000 0.467 69 Q N 0.091 119.890 119.800 -0.001 0.000 2.269 69 Q HA -0.139 4.201 4.340 -0.000 0.000 0.201 69 Q C 2.114 178.113 176.000 -0.001 0.000 0.946 69 Q CA 0.707 56.510 55.803 -0.001 0.000 0.877 69 Q CB 0.161 28.899 28.738 -0.000 0.000 0.963 69 Q HN 0.290 nan 8.270 nan 0.000 0.472 70 Q N 0.110 119.910 119.800 -0.001 0.000 2.083 70 Q HA -0.117 4.223 4.340 -0.000 0.000 0.198 70 Q C 2.072 178.072 176.000 -0.001 0.000 0.969 70 Q CA 0.880 56.683 55.803 -0.001 0.000 0.838 70 Q CB 0.083 28.820 28.738 -0.000 0.000 0.900 70 Q HN 0.420 nan 8.270 nan 0.000 0.436 71 L N 0.338 121.561 121.223 -0.001 0.000 2.056 71 L HA -0.220 4.120 4.340 -0.000 0.000 0.207 71 L C 2.586 179.456 176.870 -0.001 0.000 1.078 71 L CA 1.256 56.096 54.840 -0.001 0.000 0.749 71 L CB -0.419 41.639 42.059 -0.001 0.000 0.901 71 L HN 0.316 nan 8.230 nan 0.000 0.433 72 Q N -0.262 119.537 119.800 -0.001 0.000 2.045 72 Q HA -0.295 4.045 4.340 -0.000 0.000 0.206 72 Q C 2.248 178.247 176.000 -0.001 0.000 0.991 72 Q CA 1.879 57.681 55.803 -0.001 0.000 0.851 72 Q CB -0.239 28.499 28.738 -0.001 0.000 0.911 72 Q HN 0.585 nan 8.270 nan 0.000 0.418 73 Q N 0.588 120.387 119.800 -0.001 0.000 2.050 73 Q HA -0.194 4.146 4.340 -0.000 0.000 0.202 73 Q C 1.989 177.989 176.000 -0.001 0.000 0.980 73 Q CA 1.172 56.975 55.803 -0.001 0.000 0.840 73 Q CB -0.084 28.654 28.738 -0.000 0.000 0.898 73 Q HN 0.389 nan 8.270 nan 0.000 0.424 74 E N 0.479 120.679 120.200 -0.001 0.000 2.097 74 E HA -0.230 4.119 4.350 -0.000 0.000 0.196 74 E C 1.927 178.527 176.600 -0.001 0.000 1.000 74 E CA 0.967 57.366 56.400 -0.001 0.000 0.804 74 E CB -0.052 29.648 29.700 -0.001 0.000 0.740 74 E HN 0.154 nan 8.360 nan 0.000 0.454 75 L N 0.679 121.901 121.223 -0.001 0.000 2.046 75 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 75 L C 2.128 178.997 176.870 -0.002 0.000 1.077 75 L CA 1.441 56.280 54.840 -0.002 0.000 0.747 75 L CB -0.298 41.760 42.059 -0.002 0.000 0.896 75 L HN 0.184 nan 8.230 nan 0.000 0.432 76 L N -1.082 120.140 121.223 -0.001 0.000 2.275 76 L HA -0.111 4.229 4.340 -0.000 0.000 0.215 76 L C 2.305 179.174 176.870 -0.001 0.000 1.119 76 L CA 1.066 55.905 54.840 -0.001 0.000 0.790 76 L CB -0.272 41.787 42.059 -0.001 0.000 0.919 76 L HN 0.394 nan 8.230 nan 0.000 0.443 77 A N -0.991 121.828 122.820 -0.001 0.000 2.021 77 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 77 A C 1.990 179.573 177.584 -0.001 0.000 1.163 77 A CA 0.646 52.683 52.037 -0.001 0.000 0.676 77 A CB -0.316 18.684 19.000 -0.000 0.000 0.818 77 A HN 0.345 nan 8.150 nan 0.000 0.453 78 L N 0.438 121.661 121.223 -0.001 0.000 2.056 78 L HA -0.087 4.253 4.340 -0.000 0.000 0.207 78 L C 2.353 179.222 176.870 -0.002 0.000 1.078 78 L CA 2.426 57.265 54.840 -0.002 0.000 0.749 78 L CB -0.506 41.552 42.059 -0.002 0.000 0.901 78 L HN 0.523 nan 8.230 nan 0.000 0.433 79 K N -0.930 119.469 120.400 -0.002 0.000 2.026 79 K HA -0.264 4.055 4.320 -0.000 0.000 0.208 79 K C 2.153 178.752 176.600 -0.002 0.000 1.048 79 K CA 1.863 58.149 56.287 -0.002 0.000 0.929 79 K CB -0.313 32.185 32.500 -0.002 0.000 0.713 79 K HN 0.474 nan 8.250 nan 0.000 0.439 80 Q N 0.892 120.691 119.800 -0.001 0.000 2.084 80 Q HA -0.209 4.130 4.340 -0.000 0.000 0.202 80 Q C 2.147 178.147 176.000 0.000 0.000 0.978 80 Q CA 1.832 57.635 55.803 -0.000 0.000 0.844 80 Q CB -0.001 28.737 28.738 0.000 0.000 0.898 80 Q HN 0.333 nan 8.270 nan 0.000 0.426 81 K N 0.018 120.417 120.400 -0.000 0.000 2.002 81 K HA -0.217 4.103 4.320 -0.000 0.000 0.209 81 K C 2.077 178.676 176.600 -0.000 0.000 1.048 81 K CA 1.810 58.097 56.287 0.000 0.000 0.930 81 K CB -0.006 32.493 32.500 -0.000 0.000 0.714 81 K HN 0.276 nan 8.250 nan 0.000 0.438 82 Q N 0.219 120.018 119.800 -0.002 0.000 2.124 82 Q HA -0.223 4.116 4.340 -0.000 0.000 0.202 82 Q C 2.234 178.233 176.000 -0.003 0.000 0.977 82 Q CA 1.696 57.497 55.803 -0.003 0.000 0.850 82 Q CB -0.071 28.665 28.738 -0.004 0.000 0.901 82 Q HN 0.454 nan 8.270 nan 0.000 0.429 83 Q N 0.582 120.380 119.800 -0.002 0.000 2.170 83 Q HA -0.167 4.173 4.340 -0.000 0.000 0.203 83 Q C 1.906 177.907 176.000 0.000 0.000 0.976 83 Q CA 0.993 56.795 55.803 -0.002 0.000 0.858 83 Q CB 0.083 28.820 28.738 -0.001 0.000 0.907 83 Q HN 0.450 nan 8.270 nan 0.000 0.433 84 I N 0.271 120.842 120.570 0.002 0.000 2.333 84 I HA -0.243 3.927 4.170 -0.000 0.000 0.246 84 I C 2.219 178.339 176.117 0.005 0.000 1.106 84 I CA 0.925 62.228 61.300 0.004 0.000 1.411 84 I CB -0.279 37.723 38.000 0.004 0.000 1.082 84 I HN 0.293 nan 8.210 nan 0.000 0.420 85 Q N 0.522 120.324 119.800 0.003 0.000 2.181 85 Q HA -0.206 4.134 4.340 -0.000 0.000 0.205 85 Q C 2.276 178.278 176.000 0.003 0.000 0.980 85 Q CA 1.320 57.126 55.803 0.004 0.000 0.862 85 Q CB -0.174 28.565 28.738 0.001 0.000 0.905 85 Q HN 0.433 nan 8.270 nan 0.000 0.429 86 R N 0.516 121.016 120.500 -0.000 0.000 2.092 86 R HA -0.131 4.209 4.340 -0.000 0.000 0.231 86 R C 2.225 178.528 176.300 0.005 0.000 1.119 86 R CA 1.350 57.448 56.100 -0.003 0.000 0.970 86 R CB 0.019 30.314 30.300 -0.008 0.000 0.864 86 R HN 0.366 nan 8.270 nan 0.000 0.440 87 Q N 0.009 119.815 119.800 0.009 0.000 2.167 87 Q HA -0.116 4.224 4.340 -0.000 0.000 0.202 87 Q C 2.040 178.054 176.000 0.024 0.000 0.970 87 Q CA 1.153 56.965 55.803 0.016 0.000 0.855 87 Q CB -0.002 28.744 28.738 0.013 0.000 0.911 87 Q HN 0.384 nan 8.270 nan 0.000 0.438 88 I N 0.328 120.910 120.570 0.020 0.000 2.233 88 I HA -0.245 3.925 4.170 -0.000 0.000 0.243 88 I C 2.221 178.359 176.117 0.036 0.000 1.093 88 I CA 0.537 61.852 61.300 0.025 0.000 1.380 88 I CB -0.173 37.838 38.000 0.019 0.000 1.067 88 I HN 0.204 nan 8.210 nan 0.000 0.413 89 L N 0.813 122.053 121.223 0.028 0.000 2.042 89 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 89 L C 2.239 179.146 176.870 0.063 0.000 1.076 89 L CA 1.983 56.843 54.840 0.033 0.000 0.749 89 L CB -0.462 41.598 42.059 0.003 0.000 0.893 89 L HN 0.111 nan 8.230 nan 0.000 0.432 90 I N -0.090 120.513 120.570 0.055 0.000 2.439 90 I HA -0.128 4.042 4.170 -0.000 0.000 0.251 90 I C 2.638 178.835 176.117 0.135 0.000 1.139 90 I CA 1.248 62.605 61.300 0.094 0.000 1.438 90 I CB -1.975 36.059 38.000 0.057 0.000 1.085 90 I HN 0.368 nan 8.210 nan 0.000 0.427 91 A N 0.776 123.648 122.820 0.087 0.000 1.898 91 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 91 A C 2.215 179.848 177.584 0.081 0.000 1.181 91 A CA 1.326 53.406 52.037 0.071 0.000 0.620 91 A CB -0.567 18.459 19.000 0.045 0.000 0.819 91 A HN 0.445 nan 8.150 nan 0.000 0.442 92 E N -1.242 119.012 120.200 0.090 0.000 2.070 92 E HA -0.234 4.116 4.350 -0.000 0.000 0.197 92 E C 1.758 178.436 176.600 0.131 0.000 1.004 92 E CA 1.606 58.062 56.400 0.092 0.000 0.805 92 E CB -0.331 29.425 29.700 0.093 0.000 0.744 92 E HN 0.692 nan 8.360 nan 0.000 0.451 93 F N 1.808 121.767 119.950 0.014 0.000 2.206 93 F HA -0.163 4.364 4.527 -0.000 0.000 0.298 93 F C 2.503 178.336 175.800 0.054 0.000 1.090 93 F CA 1.266 59.280 58.000 0.023 0.000 1.323 93 F CB -0.057 38.944 39.000 0.002 0.000 1.028 93 F HN -0.080 nan 8.300 nan 0.000 0.492 94 Q N 1.475 121.309 119.800 0.056 0.000 2.096 94 Q HA -0.275 4.065 4.340 -0.000 0.000 0.204 94 Q C 2.450 178.404 176.000 -0.077 0.000 0.982 94 Q CA 2.109 57.901 55.803 -0.018 0.000 0.850 94 Q CB -0.618 28.155 28.738 0.058 0.000 0.901 94 Q HN 0.555 nan 8.270 nan 0.000 0.422 95 R N -0.055 120.416 120.500 -0.049 0.000 2.070 95 R HA -0.163 4.177 4.340 -0.000 0.000 0.232 95 R C 2.418 178.653 176.300 -0.108 0.000 1.138 95 R CA 1.912 57.975 56.100 -0.061 0.000 0.936 95 R CB -0.194 30.092 30.300 -0.024 0.000 0.839 95 R HN 0.356 nan 8.270 nan 0.000 0.429 96 Q N -0.992 118.739 119.800 -0.116 0.000 2.096 96 Q HA -0.254 4.086 4.340 -0.000 0.000 0.204 96 Q C 2.099 177.965 176.000 -0.224 0.000 0.982 96 Q CA 2.012 57.734 55.803 -0.135 0.000 0.850 96 Q CB -0.285 28.404 28.738 -0.081 0.000 0.901 96 Q HN 0.545 nan 8.270 nan 0.000 0.422 97 H N 0.632 119.410 119.070 -0.487 0.000 2.321 97 H HA -0.135 4.421 4.556 -0.000 0.000 0.300 97 H C 1.901 177.050 175.328 -0.298 0.000 1.087 97 H CA 1.888 57.632 56.048 -0.507 0.000 1.319 97 H CB 0.111 29.409 29.762 -0.774 0.000 1.379 97 H HN 0.101 nan 8.280 nan 0.000 0.501 98 E N 0.359 120.309 120.200 -0.417 0.000 2.150 98 E HA -0.172 4.177 4.350 -0.000 0.000 0.193 98 E C 2.411 178.837 176.600 -0.290 0.000 0.985 98 E CA 1.293 57.465 56.400 -0.379 0.000 0.814 98 E CB -0.251 29.339 29.700 -0.184 0.000 0.752 98 E HN 0.708 nan 8.360 nan 0.000 0.466 99 Q N -0.431 119.234 119.800 -0.225 0.000 2.020 99 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 99 Q C 2.174 178.059 176.000 -0.191 0.000 0.982 99 Q CA 1.729 57.434 55.803 -0.162 0.000 0.838 99 Q CB -0.284 28.383 28.738 -0.118 0.000 0.899 99 Q HN 0.386 nan 8.270 nan 0.000 0.423 100 L N 0.375 121.447 121.223 -0.252 0.000 2.141 100 L HA -0.091 4.249 4.340 -0.000 0.000 0.209 100 L C 2.175 178.775 176.870 -0.450 0.000 1.094 100 L CA 1.719 56.364 54.840 -0.327 0.000 0.763 100 L CB -0.431 41.416 42.059 -0.353 0.000 0.908 100 L HN 0.112 nan 8.230 nan 0.000 0.437 101 S N -0.593 114.843 115.700 -0.439 0.000 2.399 101 S HA -0.130 4.340 4.470 -0.000 0.000 0.231 101 S C 2.012 176.492 174.600 -0.201 0.000 1.022 101 S CA 1.190 59.169 58.200 -0.369 0.000 0.983 101 S CB -0.222 62.701 63.200 -0.461 0.000 0.803 101 S HN 0.477 nan 8.310 nan 0.000 0.480 102 R N 0.701 121.100 120.500 -0.167 0.000 2.093 102 R HA 0.051 4.391 4.340 -0.000 0.000 0.224 102 R C 2.594 178.871 176.300 -0.039 0.000 1.101 102 R CA 0.872 56.921 56.100 -0.084 0.000 0.979 102 R CB -0.184 30.074 30.300 -0.069 0.000 0.877 102 R HN 0.453 nan 8.270 nan 0.000 0.441 103 Q N -0.354 119.424 119.800 -0.037 0.000 1.967 103 Q HA -0.196 4.144 4.340 -0.000 0.000 0.202 103 Q C 1.953 178.017 176.000 0.106 0.000 0.985 103 Q CA 1.639 57.463 55.803 0.034 0.000 0.839 103 Q CB -0.236 28.533 28.738 0.051 0.000 0.906 103 Q HN 0.393 nan 8.270 nan 0.000 0.423 104 H N 0.568 119.597 119.070 -0.069 0.000 2.325 104 H HA -0.205 4.351 4.556 -0.000 0.000 0.293 104 H C 1.898 177.161 175.328 -0.107 0.000 1.106 104 H CA 1.815 57.819 56.048 -0.074 0.000 1.247 104 H CB -0.358 29.359 29.762 -0.075 0.000 1.359 104 H HN 0.392 nan 8.280 nan 0.000 0.488 105 E N 0.174 120.373 120.200 -0.002 0.000 2.058 105 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 105 E C 2.344 178.806 176.600 -0.229 0.000 0.997 105 E CA 1.054 57.345 56.400 -0.182 0.000 0.801 105 E CB -0.100 29.504 29.700 -0.160 0.000 0.746 105 E HN 0.461 nan 8.360 nan 0.000 0.450 106 A N 0.784 123.579 122.820 -0.041 0.000 1.933 106 A HA -0.249 4.070 4.320 -0.000 0.000 0.218 106 A C 2.055 179.666 177.584 0.045 0.000 1.175 106 A CA 1.739 53.806 52.037 0.051 0.000 0.628 106 A CB -0.504 18.531 19.000 0.058 0.000 0.814 106 A HN 0.378 nan 8.150 nan 0.000 0.444 107 Q N -0.577 119.231 119.800 0.013 0.000 2.079 107 Q HA -0.003 4.337 4.340 -0.000 0.000 0.200 107 Q C 2.030 178.049 176.000 0.031 0.000 0.974 107 Q CA 1.268 57.083 55.803 0.020 0.000 0.840 107 Q CB -0.278 28.453 28.738 -0.012 0.000 0.898 107 Q HN 0.639 nan 8.270 nan 0.000 0.430 108 L N -0.129 121.068 121.223 -0.043 0.000 2.093 108 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 108 L C 2.323 179.211 176.870 0.031 0.000 1.085 108 L CA 0.828 55.631 54.840 -0.063 0.000 0.755 108 L CB -0.246 41.712 42.059 -0.169 0.000 0.904 108 L HN 0.338 nan 8.230 nan 0.000 0.435 109 H N -0.720 118.376 119.070 0.043 0.000 2.333 109 H HA -0.167 4.389 4.556 -0.000 0.000 0.302 109 H C 2.003 177.368 175.328 0.061 0.000 1.075 109 H CA 1.331 57.404 56.048 0.043 0.000 1.348 109 H CB -0.136 29.642 29.762 0.025 0.000 1.393 109 H HN 0.370 nan 8.280 nan 0.000 0.509 110 E N 0.316 120.627 120.200 0.184 0.000 2.219 110 E HA -0.257 4.093 4.350 -0.000 0.000 0.198 110 E C 2.023 178.686 176.600 0.105 0.000 0.998 110 E CA 0.908 57.374 56.400 0.110 0.000 0.818 110 E CB -0.076 29.668 29.700 0.074 0.000 0.741 110 E HN 0.500 nan 8.360 nan 0.000 0.477 111 H N 0.586 119.677 119.070 0.036 0.000 2.363 111 H HA -0.052 4.504 4.556 -0.000 0.000 0.301 111 H C 2.189 177.533 175.328 0.028 0.000 1.074 111 H CA 1.539 57.599 56.048 0.020 0.000 1.354 111 H CB -0.043 29.723 29.762 0.007 0.000 1.397 111 H HN 0.251 nan 8.280 nan 0.000 0.516 112 I N 0.673 121.382 120.570 0.233 0.000 2.226 112 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 112 I C 2.202 178.367 176.117 0.080 0.000 1.100 112 I CA 1.166 62.560 61.300 0.157 0.000 1.374 112 I CB -0.194 37.891 38.000 0.141 0.000 1.057 112 I HN 0.036 nan 8.210 nan 0.000 0.413 113 K N 0.936 121.374 120.400 0.063 0.000 2.665 113 K HA 0.005 4.325 4.320 -0.000 0.000 0.214 113 K C 1.017 177.619 176.600 0.004 0.000 1.032 113 K CA 0.423 56.726 56.287 0.027 0.000 1.198 113 K CB 0.173 32.688 32.500 0.025 0.000 0.941 113 K HN 0.440 nan 8.250 nan 0.000 0.491 114 Q N -1.728 118.064 119.800 -0.014 0.000 2.010 114 Q HA 0.010 4.350 4.340 -0.000 0.000 0.215 114 Q C 1.148 177.107 176.000 -0.069 0.000 0.697 114 Q CA -0.244 55.527 55.803 -0.053 0.000 0.855 114 Q CB 0.341 29.024 28.738 -0.092 0.000 1.235 114 Q HN 0.173 nan 8.270 nan 0.000 0.442 115 Q N 1.202 120.970 119.800 -0.054 0.000 2.472 115 Q HA -0.048 4.291 4.340 -0.000 0.000 0.208 115 Q C 1.473 177.475 176.000 0.003 0.000 0.958 115 Q CA 0.928 56.716 55.803 -0.025 0.000 0.932 115 Q CB 0.513 29.298 28.738 0.080 0.000 1.007 115 Q HN 0.394 nan 8.270 nan 0.000 0.508 116 Q N 0.262 120.064 119.800 0.003 0.000 1.990 116 Q HA -0.103 4.237 4.340 -0.000 0.000 0.195 116 Q C 1.460 177.460 176.000 -0.000 0.000 0.977 116 Q CA 0.843 56.651 55.803 0.008 0.000 0.828 116 Q CB 0.127 28.872 28.738 0.010 0.000 0.896 116 Q HN 0.332 nan 8.270 nan 0.000 0.447 117 E N 0.533 120.729 120.200 -0.006 0.000 2.171 117 E HA -0.249 4.101 4.350 -0.000 0.000 0.197 117 E C 2.016 178.609 176.600 -0.010 0.000 0.997 117 E CA 1.179 57.575 56.400 -0.007 0.000 0.810 117 E CB -0.221 29.471 29.700 -0.012 0.000 0.738 117 E HN 0.417 nan 8.360 nan 0.000 0.467 118 M N 1.004 120.592 119.600 -0.020 0.000 2.091 118 M HA -0.153 4.327 4.480 -0.000 0.000 0.259 118 M C 2.113 178.401 176.300 -0.020 0.000 1.076 118 M CA 1.671 56.956 55.300 -0.024 0.000 1.111 118 M CB -0.517 32.061 32.600 -0.037 0.000 1.291 118 M HN 0.149 nan 8.290 nan 0.000 0.417 119 L N 0.142 121.354 121.223 -0.018 0.000 2.456 119 L HA -0.125 4.215 4.340 -0.000 0.000 0.224 119 L C 2.458 179.323 176.870 -0.008 0.000 1.148 119 L CA 0.508 55.333 54.840 -0.026 0.000 0.825 119 L CB -0.819 41.228 42.059 -0.020 0.000 0.937 119 L HN 0.411 nan 8.230 nan 0.000 0.450 120 A N -0.006 122.817 122.820 0.007 0.000 1.835 120 A HA -0.203 4.116 4.320 -0.000 0.000 0.213 120 A C 2.194 179.799 177.584 0.036 0.000 1.210 120 A CA 1.066 53.119 52.037 0.025 0.000 0.605 120 A CB -0.450 18.561 19.000 0.017 0.000 0.860 120 A HN 0.336 nan 8.150 nan 0.000 0.447 121 M N -0.497 119.115 119.600 0.019 0.000 2.629 121 M HA -0.088 4.392 4.480 -0.000 0.000 0.257 121 M C 1.703 178.021 176.300 0.029 0.000 1.071 121 M CA 1.372 56.686 55.300 0.022 0.000 1.077 121 M CB -0.152 32.453 32.600 0.008 0.000 1.423 121 M HN 0.442 nan 8.290 nan 0.000 0.508 122 K N -1.375 119.034 120.400 0.016 0.000 2.432 122 K HA -0.099 4.221 4.320 -0.000 0.000 0.196 122 K C 0.944 177.580 176.600 0.059 0.000 1.038 122 K CA 0.997 57.277 56.287 -0.010 0.000 0.986 122 K CB 0.226 32.674 32.500 -0.086 0.000 0.782 122 K HN 0.589 nan 8.250 nan 0.000 0.485 123 H N -1.910 117.160 119.070 -0.001 0.000 3.051 123 H HA -0.024 4.532 4.556 -0.000 0.000 0.218 123 H C 1.579 176.906 175.328 -0.001 0.000 0.898 123 H CA 0.239 56.287 56.048 -0.000 0.000 0.989 123 H CB 0.581 30.343 29.762 0.001 0.000 1.343 123 H HN 0.177 nan 8.280 nan 0.000 0.499 124 Q N 1.173 121.047 119.800 0.123 0.000 2.449 124 Q HA -0.229 4.111 4.340 -0.000 0.000 0.214 124 Q C 1.538 177.558 176.000 0.033 0.000 0.986 124 Q CA 1.906 57.742 55.803 0.055 0.000 0.893 124 Q CB 0.099 28.862 28.738 0.041 0.000 0.940 124 Q HN 0.482 nan 8.270 nan 0.000 0.477 125 Q N -0.605 119.221 119.800 0.044 0.000 2.179 125 Q HA 0.002 4.342 4.340 -0.000 0.000 0.244 125 Q C 1.216 177.233 176.000 0.029 0.000 0.808 125 Q CA 0.168 55.987 55.803 0.026 0.000 0.955 125 Q CB 0.535 29.287 28.738 0.024 0.000 1.141 125 Q HN 0.302 nan 8.270 nan 0.000 0.485 126 E N 0.509 120.743 120.200 0.056 0.000 2.171 126 E HA -0.183 4.166 4.350 -0.000 0.000 0.197 126 E C 1.232 177.832 176.600 -0.000 0.000 0.997 126 E CA 1.088 57.526 56.400 0.063 0.000 0.810 126 E CB -0.034 29.773 29.700 0.177 0.000 0.738 126 E HN 0.313 nan 8.360 nan 0.000 0.467 127 L N -0.211 120.993 121.223 -0.031 0.000 2.450 127 L HA -0.058 4.281 4.340 -0.000 0.000 0.224 127 L C 1.248 178.106 176.870 -0.020 0.000 1.149 127 L CA 1.261 56.075 54.840 -0.044 0.000 0.816 127 L CB -0.225 41.805 42.059 -0.049 0.000 0.932 127 L HN 0.232 nan 8.230 nan 0.000 0.449 128 L N -1.833 119.386 121.223 -0.006 0.000 3.267 128 L HA 0.309 4.649 4.340 -0.000 0.000 0.289 128 L C 0.161 177.034 176.870 0.005 0.000 1.260 128 L CA -0.132 54.708 54.840 -0.001 0.000 1.034 128 L CB 0.338 42.397 42.059 0.000 0.000 1.413 128 L HN 0.163 nan 8.230 nan 0.000 0.594 129 E N 0.000 120.205 120.200 0.009 0.000 0.000 129 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 129 E CA 0.000 56.409 56.400 0.015 0.000 0.000 129 E CB 0.000 29.714 29.700 0.024 0.000 0.000 129 E HN 0.000 nan 8.360 nan 0.000 0.000