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 2o94_1_C DATA FIRST_RESID 62 DATA SEQUENCE AEPALREQQL QQELLALKQK QQIQRQILIA EFQRQFEQLS 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 -0.436 119.764 120.200 -0.000 0.000 3.844 63 E HA 0.178 4.527 4.350 -0.002 0.000 0.201 63 E C -1.304 175.296 176.600 -0.001 0.000 1.278 63 E CA 0.909 57.309 56.400 -0.000 0.000 1.565 63 E CB 0.039 29.738 29.700 -0.000 0.000 1.543 63 E HN 0.414 nan 8.360 nan 0.000 0.584 64 P HA -0.060 nan 4.420 nan 0.000 0.213 64 P C 1.199 178.499 177.300 -0.001 0.000 1.170 64 P CA 2.065 65.165 63.100 -0.001 0.000 0.893 64 P CB -0.237 31.462 31.700 -0.001 0.000 0.784 65 A N -1.085 121.735 122.820 -0.001 0.000 2.234 65 A HA -0.131 4.188 4.320 -0.002 0.000 0.216 65 A C 2.181 179.765 177.584 -0.001 0.000 1.167 65 A CA 1.118 53.154 52.037 -0.001 0.000 0.698 65 A CB -1.448 17.552 19.000 -0.001 0.000 0.779 65 A HN 0.203 nan 8.150 nan 0.000 0.475 66 L N -1.806 119.417 121.223 -0.001 0.000 2.221 66 L HA 0.192 4.531 4.340 -0.002 0.000 0.202 66 L C 2.282 179.151 176.870 -0.001 0.000 1.074 66 L CA 1.181 56.021 54.840 -0.001 0.000 0.795 66 L CB -0.227 41.831 42.059 -0.001 0.000 0.960 66 L HN 0.225 nan 8.230 nan 0.000 0.458 67 R N 0.187 120.686 120.500 -0.001 0.000 2.120 67 R HA -0.182 4.157 4.340 -0.002 0.000 0.234 67 R C 2.125 178.425 176.300 -0.001 0.000 1.123 67 R CA 1.644 57.744 56.100 -0.001 0.000 0.975 67 R CB -0.352 29.948 30.300 -0.001 0.000 0.866 67 R HN 0.577 nan 8.270 nan 0.000 0.446 68 E N -0.188 120.012 120.200 -0.001 0.000 2.031 68 E HA -0.263 4.086 4.350 -0.002 0.000 0.193 68 E C 1.809 178.408 176.600 -0.001 0.000 0.994 68 E CA 1.378 57.777 56.400 -0.001 0.000 0.800 68 E CB -0.129 29.570 29.700 -0.001 0.000 0.752 68 E HN 0.430 nan 8.360 nan 0.000 0.447 69 Q N 0.125 119.924 119.800 -0.001 0.000 2.234 69 Q HA -0.248 4.091 4.340 -0.002 0.000 0.206 69 Q C 2.197 178.197 176.000 -0.001 0.000 0.980 69 Q CA 1.327 57.130 55.803 -0.001 0.000 0.869 69 Q CB 0.034 28.771 28.738 -0.001 0.000 0.912 69 Q HN 0.398 nan 8.270 nan 0.000 0.436 70 Q N 0.029 119.828 119.800 -0.001 0.000 1.993 70 Q HA -0.190 4.149 4.340 -0.002 0.000 0.202 70 Q C 2.194 178.194 176.000 -0.001 0.000 0.984 70 Q CA 1.479 57.281 55.803 -0.001 0.000 0.837 70 Q CB -0.096 28.641 28.738 -0.001 0.000 0.902 70 Q HN 0.451 nan 8.270 nan 0.000 0.423 71 L N 0.379 121.601 121.223 -0.001 0.000 1.970 71 L HA -0.287 4.052 4.340 -0.002 0.000 0.212 71 L C 2.549 179.418 176.870 -0.001 0.000 1.071 71 L CA 1.710 56.550 54.840 -0.001 0.000 0.751 71 L CB -0.724 41.334 42.059 -0.001 0.000 0.889 71 L HN 0.364 nan 8.230 nan 0.000 0.432 72 Q N -0.521 119.278 119.800 -0.001 0.000 2.290 72 Q HA -0.301 4.038 4.340 -0.002 0.000 0.211 72 Q C 2.168 178.167 176.000 -0.001 0.000 0.991 72 Q CA 1.767 57.569 55.803 -0.002 0.000 0.893 72 Q CB -0.163 28.574 28.738 -0.001 0.000 0.913 72 Q HN 0.609 nan 8.270 nan 0.000 0.428 73 Q N -0.208 119.591 119.800 -0.001 0.000 2.204 73 Q HA -0.087 4.252 4.340 -0.002 0.000 0.198 73 Q C 1.659 177.658 176.000 -0.001 0.000 0.946 73 Q CA 0.506 56.308 55.803 -0.001 0.000 0.859 73 Q CB 0.178 28.915 28.738 -0.001 0.000 0.946 73 Q HN 0.344 nan 8.270 nan 0.000 0.474 74 E N 0.858 121.057 120.200 -0.001 0.000 2.023 74 E HA -0.233 4.115 4.350 -0.002 0.000 0.196 74 E C 1.815 178.415 176.600 -0.001 0.000 1.003 74 E CA 1.089 57.488 56.400 -0.001 0.000 0.809 74 E CB -0.091 29.608 29.700 -0.001 0.000 0.755 74 E HN 0.110 nan 8.360 nan 0.000 0.449 75 L N 0.621 121.843 121.223 -0.002 0.000 1.951 75 L HA -0.237 4.101 4.340 -0.002 0.000 0.222 75 L C 2.214 179.082 176.870 -0.002 0.000 1.078 75 L CA 1.788 56.627 54.840 -0.002 0.000 0.778 75 L CB -0.876 41.182 42.059 -0.002 0.000 0.893 75 L HN 0.276 nan 8.230 nan 0.000 0.436 76 L N -0.408 120.814 121.223 -0.002 0.000 2.456 76 L HA -0.163 4.176 4.340 -0.002 0.000 0.225 76 L C 2.154 179.023 176.870 -0.002 0.000 1.142 76 L CA 1.838 56.677 54.840 -0.002 0.000 0.796 76 L CB -0.929 41.129 42.059 -0.002 0.000 0.920 76 L HN 0.440 nan 8.230 nan 0.000 0.446 77 A N -2.154 120.665 122.820 -0.002 0.000 2.095 77 A HA 0.059 4.378 4.320 -0.002 0.000 0.212 77 A C 1.979 179.562 177.584 -0.001 0.000 1.162 77 A CA 0.642 52.678 52.037 -0.001 0.000 0.753 77 A CB -0.337 18.663 19.000 -0.001 0.000 0.840 77 A HN 0.349 nan 8.150 nan 0.000 0.468 78 L N 0.401 121.623 121.223 -0.002 0.000 2.007 78 L HA -0.040 4.299 4.340 -0.002 0.000 0.205 78 L C 2.339 179.207 176.870 -0.003 0.000 1.073 78 L CA 2.458 57.296 54.840 -0.002 0.000 0.744 78 L CB -0.629 41.429 42.059 -0.003 0.000 0.898 78 L HN 0.460 nan 8.230 nan 0.000 0.435 79 K N -0.819 119.579 120.400 -0.003 0.000 2.034 79 K HA -0.320 3.998 4.320 -0.002 0.000 0.214 79 K C 2.206 178.804 176.600 -0.003 0.000 1.051 79 K CA 2.361 58.646 56.287 -0.004 0.000 0.931 79 K CB -0.358 32.139 32.500 -0.004 0.000 0.715 79 K HN 0.478 nan 8.250 nan 0.000 0.446 80 Q N 0.550 120.348 119.800 -0.002 0.000 2.084 80 Q HA -0.206 4.133 4.340 -0.002 0.000 0.202 80 Q C 2.166 178.165 176.000 -0.001 0.000 0.978 80 Q CA 1.805 57.607 55.803 -0.002 0.000 0.844 80 Q CB -0.002 28.735 28.738 -0.001 0.000 0.898 80 Q HN 0.318 nan 8.270 nan 0.000 0.426 81 K N 0.178 120.577 120.400 -0.001 0.000 1.973 81 K HA -0.234 4.085 4.320 -0.002 0.000 0.212 81 K C 2.085 178.684 176.600 -0.001 0.000 1.047 81 K CA 1.820 58.107 56.287 -0.001 0.000 0.937 81 K CB -0.096 32.403 32.500 -0.001 0.000 0.721 81 K HN 0.234 nan 8.250 nan 0.000 0.440 82 Q N 0.388 120.186 119.800 -0.002 0.000 2.062 82 Q HA -0.281 4.058 4.340 -0.002 0.000 0.209 82 Q C 2.262 178.260 176.000 -0.004 0.000 0.996 82 Q CA 2.153 57.954 55.803 -0.003 0.000 0.859 82 Q CB -0.187 28.548 28.738 -0.005 0.000 0.920 82 Q HN 0.470 nan 8.270 nan 0.000 0.415 83 Q N -0.026 119.771 119.800 -0.004 0.000 2.297 83 Q HA -0.193 4.146 4.340 -0.002 0.000 0.208 83 Q C 1.760 177.759 176.000 -0.002 0.000 0.981 83 Q CA 0.777 56.577 55.803 -0.004 0.000 0.876 83 Q CB 0.170 28.905 28.738 -0.004 0.000 0.921 83 Q HN 0.390 nan 8.270 nan 0.000 0.446 84 I N 0.300 120.870 120.570 -0.001 0.000 2.339 84 I HA -0.205 3.963 4.170 -0.002 0.000 0.245 84 I C 2.315 178.434 176.117 0.003 0.000 1.096 84 I CA 1.036 62.337 61.300 0.002 0.000 1.408 84 I CB -1.156 36.846 38.000 0.002 0.000 1.092 84 I HN 0.330 nan 8.210 nan 0.000 0.423 85 Q N 0.613 120.414 119.800 0.002 0.000 2.062 85 Q HA -0.251 4.088 4.340 -0.002 0.000 0.209 85 Q C 2.376 178.377 176.000 0.002 0.000 0.996 85 Q CA 1.837 57.641 55.803 0.003 0.000 0.859 85 Q CB -0.250 28.488 28.738 0.001 0.000 0.920 85 Q HN 0.420 nan 8.270 nan 0.000 0.415 86 R N 0.405 120.904 120.500 -0.002 0.000 2.103 86 R HA -0.208 4.130 4.340 -0.002 0.000 0.242 86 R C 2.274 178.573 176.300 -0.002 0.000 1.142 86 R CA 1.663 57.759 56.100 -0.007 0.000 0.960 86 R CB -0.201 30.092 30.300 -0.012 0.000 0.858 86 R HN 0.434 nan 8.270 nan 0.000 0.439 87 Q N -0.025 119.776 119.800 0.002 0.000 2.167 87 Q HA -0.109 4.229 4.340 -0.002 0.000 0.202 87 Q C 2.113 178.124 176.000 0.017 0.000 0.970 87 Q CA 1.077 56.885 55.803 0.008 0.000 0.855 87 Q CB 0.005 28.748 28.738 0.007 0.000 0.911 87 Q HN 0.431 nan 8.270 nan 0.000 0.438 88 I N 0.141 120.720 120.570 0.016 0.000 2.286 88 I HA -0.246 3.922 4.170 -0.002 0.000 0.245 88 I C 2.219 178.355 176.117 0.032 0.000 1.104 88 I CA 0.414 61.727 61.300 0.022 0.000 1.397 88 I CB -0.189 37.821 38.000 0.017 0.000 1.072 88 I HN 0.202 nan 8.210 nan 0.000 0.417 89 L N 0.944 122.183 121.223 0.026 0.000 1.990 89 L HA -0.253 4.086 4.340 -0.002 0.000 0.213 89 L C 2.351 179.258 176.870 0.062 0.000 1.072 89 L CA 2.043 56.904 54.840 0.035 0.000 0.755 89 L CB -0.544 41.522 42.059 0.011 0.000 0.889 89 L HN 0.100 nan 8.230 nan 0.000 0.432 90 I N -0.048 120.548 120.570 0.043 0.000 2.179 90 I HA -0.250 3.918 4.170 -0.002 0.000 0.242 90 I C 2.673 178.858 176.117 0.114 0.000 1.088 90 I CA 1.563 62.902 61.300 0.064 0.000 1.357 90 I CB -1.765 36.248 38.000 0.021 0.000 1.051 90 I HN 0.407 nan 8.210 nan 0.000 0.409 91 A N 0.062 122.928 122.820 0.075 0.000 1.933 91 A HA -0.253 4.066 4.320 -0.002 0.000 0.218 91 A C 2.348 179.979 177.584 0.079 0.000 1.175 91 A CA 1.824 53.903 52.037 0.070 0.000 0.628 91 A CB -0.677 18.349 19.000 0.044 0.000 0.814 91 A HN 0.529 nan 8.150 nan 0.000 0.444 92 E N -1.153 119.096 120.200 0.081 0.000 2.038 92 E HA -0.239 4.110 4.350 -0.002 0.000 0.195 92 E C 1.813 178.473 176.600 0.101 0.000 1.000 92 E CA 1.594 58.039 56.400 0.075 0.000 0.803 92 E CB -0.313 29.431 29.700 0.075 0.000 0.750 92 E HN 0.585 nan 8.360 nan 0.000 0.448 93 F N 1.772 121.727 119.950 0.007 0.000 2.069 93 F HA -0.271 4.254 4.527 -0.002 0.000 0.298 93 F C 2.591 178.419 175.800 0.046 0.000 1.113 93 F CA 1.926 59.931 58.000 0.009 0.000 1.214 93 F CB -0.441 38.538 39.000 -0.035 0.000 0.978 93 F HN 0.078 nan 8.300 nan 0.000 0.474 94 Q N 1.144 121.051 119.800 0.177 0.000 2.047 94 Q HA -0.324 4.014 4.340 -0.002 0.000 0.211 94 Q C 2.514 178.532 176.000 0.030 0.000 1.005 94 Q CA 2.571 58.443 55.803 0.115 0.000 0.866 94 Q CB -0.745 28.067 28.738 0.122 0.000 0.938 94 Q HN 0.568 nan 8.270 nan 0.000 0.414 95 R N 0.045 120.547 120.500 0.004 0.000 2.080 95 R HA -0.163 4.175 4.340 -0.002 0.000 0.236 95 R C 2.249 178.499 176.300 -0.082 0.000 1.137 95 R CA 1.950 58.033 56.100 -0.028 0.000 0.943 95 R CB -0.283 30.007 30.300 -0.017 0.000 0.846 95 R HN 0.347 nan 8.270 nan 0.000 0.431 96 Q N -0.756 118.974 119.800 -0.117 0.000 2.443 96 Q HA -0.174 4.164 4.340 -0.002 0.000 0.213 96 Q C 1.486 177.358 176.000 -0.213 0.000 0.982 96 Q CA 1.161 56.871 55.803 -0.155 0.000 0.894 96 Q CB -0.056 28.596 28.738 -0.143 0.000 0.947 96 Q HN 0.355 nan 8.270 nan 0.000 0.480 97 F N 0.493 120.169 119.950 -0.457 0.000 2.220 97 F HA 0.003 4.529 4.527 -0.002 0.000 0.290 97 F C 2.043 177.686 175.800 -0.262 0.000 1.080 97 F CA 1.106 58.828 58.000 -0.463 0.000 1.318 97 F CB 0.168 38.831 39.000 -0.563 0.000 1.063 97 F HN -0.101 nan 8.300 nan 0.000 0.498 98 E N 0.363 120.408 120.200 -0.259 0.000 2.208 98 E HA -0.181 4.168 4.350 -0.002 0.000 0.193 98 E C 2.192 178.618 176.600 -0.290 0.000 0.988 98 E CA 1.122 57.323 56.400 -0.331 0.000 0.828 98 E CB -0.347 29.265 29.700 -0.146 0.000 0.763 98 E HN 0.602 nan 8.360 nan 0.000 0.478 99 Q N -0.332 119.336 119.800 -0.221 0.000 2.002 99 Q HA -0.197 4.141 4.340 -0.002 0.000 0.204 99 Q C 2.066 177.922 176.000 -0.241 0.000 0.988 99 Q CA 1.712 57.405 55.803 -0.184 0.000 0.843 99 Q CB -0.303 28.352 28.738 -0.137 0.000 0.908 99 Q HN 0.362 nan 8.270 nan 0.000 0.420 100 L N 0.594 121.631 121.223 -0.310 0.000 1.990 100 L HA -0.205 4.134 4.340 -0.002 0.000 0.213 100 L C 2.363 178.924 176.870 -0.514 0.000 1.072 100 L CA 2.248 56.821 54.840 -0.445 0.000 0.755 100 L CB -0.989 40.775 42.059 -0.491 0.000 0.889 100 L HN 0.193 nan 8.230 nan 0.000 0.432 101 S N -0.560 114.833 115.700 -0.511 0.000 2.380 101 S HA -0.232 4.237 4.470 -0.002 0.000 0.229 101 S C 1.949 176.394 174.600 -0.257 0.000 1.043 101 S CA 1.530 59.476 58.200 -0.422 0.000 1.038 101 S CB -0.349 62.498 63.200 -0.589 0.000 0.872 101 S HN 0.455 nan 8.310 nan 0.000 0.456 102 R N 0.639 120.999 120.500 -0.233 0.000 2.119 102 R HA 0.030 4.369 4.340 -0.002 0.000 0.222 102 R C 2.489 178.719 176.300 -0.117 0.000 1.088 102 R CA 0.783 56.785 56.100 -0.162 0.000 0.984 102 R CB -0.277 29.938 30.300 -0.141 0.000 0.884 102 R HN 0.541 nan 8.270 nan 0.000 0.447 103 Q N -0.013 119.717 119.800 -0.117 0.000 1.916 103 Q HA -0.136 4.202 4.340 -0.002 0.000 0.203 103 Q C 1.973 177.999 176.000 0.044 0.000 0.983 103 Q CA 1.426 57.203 55.803 -0.042 0.000 0.846 103 Q CB -0.335 28.375 28.738 -0.046 0.000 0.909 103 Q HN 0.542 nan 8.270 nan 0.000 0.427 104 H N 0.225 119.251 119.070 -0.074 0.000 2.297 104 H HA -0.257 4.298 4.556 -0.002 0.000 0.289 104 H C 2.229 177.524 175.328 -0.055 0.000 1.105 104 H CA 1.488 57.502 56.048 -0.057 0.000 1.219 104 H CB 0.038 29.761 29.762 -0.066 0.000 1.351 104 H HN 0.367 nan 8.280 nan 0.000 0.481 105 E N 0.418 120.644 120.200 0.043 0.000 2.012 105 E HA -0.235 4.114 4.350 -0.002 0.000 0.197 105 E C 2.572 179.132 176.600 -0.066 0.000 1.007 105 E CA 0.925 57.293 56.400 -0.053 0.000 0.816 105 E CB -0.148 29.456 29.700 -0.159 0.000 0.762 105 E HN 0.456 nan 8.360 nan 0.000 0.451 106 A N 0.898 123.667 122.820 -0.084 0.000 1.940 106 A HA -0.348 3.971 4.320 -0.002 0.000 0.221 106 A C 2.072 179.689 177.584 0.055 0.000 1.190 106 A CA 2.271 54.286 52.037 -0.037 0.000 0.647 106 A CB -0.813 18.170 19.000 -0.029 0.000 0.821 106 A HN 0.418 nan 8.150 nan 0.000 0.457 107 Q N -0.776 119.057 119.800 0.056 0.000 1.967 107 Q HA -0.119 4.220 4.340 -0.002 0.000 0.202 107 Q C 2.189 178.256 176.000 0.113 0.000 0.985 107 Q CA 1.487 57.336 55.803 0.076 0.000 0.839 107 Q CB -0.402 28.370 28.738 0.057 0.000 0.906 107 Q HN 0.656 nan 8.270 nan 0.000 0.423 108 L N 0.099 121.378 121.223 0.093 0.000 2.137 108 L HA -0.277 4.061 4.340 -0.002 0.000 0.213 108 L C 2.302 179.283 176.870 0.184 0.000 1.085 108 L CA 1.183 56.078 54.840 0.093 0.000 0.760 108 L CB -0.250 41.852 42.059 0.072 0.000 0.893 108 L HN 0.326 nan 8.230 nan 0.000 0.434 109 H N -1.193 117.896 119.070 0.031 0.000 2.317 109 H HA -0.135 4.420 4.556 -0.002 0.000 0.304 109 H C 2.088 177.453 175.328 0.062 0.000 1.067 109 H CA 1.322 57.392 56.048 0.036 0.000 1.352 109 H CB -0.052 29.721 29.762 0.019 0.000 1.398 109 H HN 0.222 nan 8.280 nan 0.000 0.510 110 E N 0.276 120.589 120.200 0.188 0.000 2.108 110 E HA -0.349 3.999 4.350 -0.002 0.000 0.203 110 E C 2.114 178.779 176.600 0.109 0.000 1.022 110 E CA 1.586 58.054 56.400 0.113 0.000 0.823 110 E CB -0.255 29.496 29.700 0.084 0.000 0.744 110 E HN 0.579 nan 8.360 nan 0.000 0.456 111 H N 1.170 120.257 119.070 0.028 0.000 2.265 111 H HA -0.178 4.377 4.556 -0.002 0.000 0.293 111 H C 2.388 177.712 175.328 -0.007 0.000 1.089 111 H CA 2.193 58.246 56.048 0.008 0.000 1.244 111 H CB -0.620 29.146 29.762 0.007 0.000 1.355 111 H HN 0.268 nan 8.280 nan 0.000 0.485 112 I N 0.804 121.535 120.570 0.269 0.000 2.248 112 I HA -0.285 3.884 4.170 -0.002 0.000 0.248 112 I C 2.760 178.898 176.117 0.035 0.000 1.107 112 I CA 1.628 63.006 61.300 0.130 0.000 1.373 112 I CB -0.344 37.645 38.000 -0.019 0.000 1.055 112 I HN 0.265 nan 8.210 nan 0.000 0.418 113 K N 0.671 121.086 120.400 0.025 0.000 2.442 113 K HA -0.163 4.156 4.320 -0.002 0.000 0.198 113 K C 1.719 178.311 176.600 -0.013 0.000 1.042 113 K CA 1.101 57.391 56.287 0.005 0.000 0.958 113 K CB 0.182 32.694 32.500 0.020 0.000 0.766 113 K HN 0.465 nan 8.250 nan 0.000 0.474 114 Q N -1.050 118.727 119.800 -0.038 0.000 2.353 114 Q HA 0.039 4.378 4.340 -0.002 0.000 0.240 114 Q C 1.377 177.322 176.000 -0.092 0.000 0.868 114 Q CA -0.087 55.673 55.803 -0.071 0.000 0.944 114 Q CB 0.588 29.265 28.738 -0.101 0.000 1.104 114 Q HN 0.203 nan 8.270 nan 0.000 0.531 115 Q N 1.140 120.880 119.800 -0.100 0.000 2.482 115 Q HA -0.093 4.246 4.340 -0.002 0.000 0.209 115 Q C 1.483 177.468 176.000 -0.025 0.000 0.961 115 Q CA 0.548 56.308 55.803 -0.072 0.000 0.945 115 Q CB 0.415 29.148 28.738 -0.009 0.000 1.012 115 Q HN 0.422 nan 8.270 nan 0.000 0.515 116 Q N 0.158 119.945 119.800 -0.023 0.000 2.042 116 Q HA -0.100 4.238 4.340 -0.002 0.000 0.194 116 Q C 1.242 177.235 176.000 -0.011 0.000 0.978 116 Q CA 0.688 56.483 55.803 -0.013 0.000 0.828 116 Q CB 0.042 28.773 28.738 -0.011 0.000 0.901 116 Q HN 0.354 nan 8.270 nan 0.000 0.461 117 E N 0.728 120.919 120.200 -0.015 0.000 2.171 117 E HA -0.228 4.121 4.350 -0.002 0.000 0.197 117 E C 2.026 178.621 176.600 -0.009 0.000 0.997 117 E CA 1.349 57.743 56.400 -0.011 0.000 0.810 117 E CB -0.180 29.512 29.700 -0.015 0.000 0.738 117 E HN 0.401 nan 8.360 nan 0.000 0.467 118 M N 0.960 120.550 119.600 -0.018 0.000 2.091 118 M HA -0.164 4.314 4.480 -0.002 0.000 0.259 118 M C 2.107 178.410 176.300 0.004 0.000 1.076 118 M CA 1.672 56.964 55.300 -0.013 0.000 1.111 118 M CB -0.657 31.927 32.600 -0.027 0.000 1.291 118 M HN 0.167 nan 8.290 nan 0.000 0.417 119 L N 0.397 121.621 121.223 0.002 0.000 2.263 119 L HA -0.200 4.138 4.340 -0.002 0.000 0.216 119 L C 2.561 179.449 176.870 0.030 0.000 1.111 119 L CA 0.875 55.722 54.840 0.013 0.000 0.773 119 L CB -1.012 41.045 42.059 -0.004 0.000 0.906 119 L HN 0.464 nan 8.230 nan 0.000 0.439 120 A N 0.092 122.924 122.820 0.021 0.000 1.821 120 A HA -0.203 4.116 4.320 -0.002 0.000 0.215 120 A C 2.232 179.839 177.584 0.039 0.000 1.214 120 A CA 1.270 53.324 52.037 0.027 0.000 0.608 120 A CB -0.483 18.524 19.000 0.012 0.000 0.862 120 A HN 0.201 nan 8.150 nan 0.000 0.448 121 M N -0.123 119.491 119.600 0.022 0.000 2.108 121 M HA -0.229 4.250 4.480 -0.002 0.000 0.257 121 M C 2.128 178.444 176.300 0.026 0.000 1.071 121 M CA 2.220 57.529 55.300 0.016 0.000 1.093 121 M CB -1.121 31.482 32.600 0.006 0.000 1.345 121 M HN 0.606 nan 8.290 nan 0.000 0.403 122 K N -1.186 119.242 120.400 0.048 0.000 2.211 122 K HA -0.217 4.101 4.320 -0.002 0.000 0.204 122 K C 1.113 177.786 176.600 0.122 0.000 1.047 122 K CA 1.635 57.968 56.287 0.077 0.000 0.935 122 K CB 0.060 32.618 32.500 0.097 0.000 0.728 122 K HN 0.384 nan 8.250 nan 0.000 0.452 123 H N -1.442 117.624 119.070 -0.006 0.000 3.535 123 H HA 0.096 4.652 4.556 -0.001 0.000 0.260 123 H C 1.379 176.704 175.328 -0.005 0.000 1.173 123 H CA 0.097 56.142 56.048 -0.005 0.000 1.168 123 H CB 0.756 30.515 29.762 -0.005 0.000 1.568 123 H HN 0.320 nan 8.280 nan 0.000 0.602 124 Q N -0.174 119.665 119.800 0.064 0.000 2.269 124 Q HA -0.063 4.275 4.340 -0.002 0.000 0.201 124 Q C 1.681 177.678 176.000 -0.005 0.000 0.946 124 Q CA 1.115 56.937 55.803 0.030 0.000 0.877 124 Q CB 0.270 29.023 28.738 0.026 0.000 0.963 124 Q HN 0.383 nan 8.270 nan 0.000 0.472 125 Q N 0.338 120.127 119.800 -0.019 0.000 2.282 125 Q HA -0.003 4.336 4.340 -0.002 0.000 0.206 125 Q C 0.710 176.669 176.000 -0.068 0.000 0.878 125 Q CA 0.046 55.829 55.803 -0.033 0.000 0.944 125 Q CB 0.562 29.286 28.738 -0.023 0.000 1.100 125 Q HN 0.252 nan 8.270 nan 0.000 0.509 126 E N -0.154 119.974 120.200 -0.119 0.000 2.485 126 E HA -0.046 4.303 4.350 -0.002 0.000 0.194 126 E C 0.670 177.165 176.600 -0.176 0.000 1.098 126 E CA 0.297 56.564 56.400 -0.222 0.000 0.878 126 E CB 0.156 29.527 29.700 -0.547 0.000 0.939 126 E HN 0.298 nan 8.360 nan 0.000 0.503 127 L N -0.855 120.309 121.223 -0.098 0.000 2.425 127 L HA 0.139 4.477 4.340 -0.002 0.000 0.215 127 L C 1.155 177.996 176.870 -0.048 0.000 1.065 127 L CA 0.678 55.480 54.840 -0.064 0.000 0.842 127 L CB 0.001 42.038 42.059 -0.037 0.000 1.033 127 L HN 0.201 nan 8.230 nan 0.000 0.474 128 L N -1.283 119.913 121.223 -0.045 0.000 2.592 128 L HA 0.169 4.508 4.340 -0.002 0.000 0.227 128 L C 0.692 177.539 176.870 -0.037 0.000 1.127 128 L CA 0.380 55.200 54.840 -0.033 0.000 0.884 128 L CB -0.438 41.605 42.059 -0.026 0.000 1.065 128 L HN 0.146 nan 8.230 nan 0.000 0.457 129 E N 0.000 120.168 120.200 -0.053 0.000 0.000 129 E HA 0.000 4.349 4.350 -0.002 0.000 0.000 129 E CA 0.000 56.368 56.400 -0.053 0.000 0.000 129 E CB 0.000 29.662 29.700 -0.064 0.000 0.000 129 E HN 0.000 nan 8.360 nan 0.000 0.000