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_D 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 -1.495 118.705 120.200 -0.000 0.000 2.512 63 E HA 0.095 4.445 4.350 0.001 0.000 0.281 63 E C -1.669 174.931 176.600 -0.000 0.000 1.098 63 E CA 0.581 56.981 56.400 -0.000 0.000 2.055 63 E CB -0.222 29.478 29.700 -0.000 0.000 2.653 63 E HN 0.365 nan 8.360 nan 0.000 1.080 64 P HA 0.025 nan 4.420 nan 0.000 0.217 64 P C 0.949 178.249 177.300 -0.001 0.000 1.151 64 P CA 2.289 65.389 63.100 -0.001 0.000 0.828 64 P CB 0.002 31.702 31.700 -0.001 0.000 0.788 65 A N -0.961 121.859 122.820 -0.000 0.000 1.972 65 A HA -0.159 4.161 4.320 0.001 0.000 0.219 65 A C 2.055 179.639 177.584 -0.000 0.000 1.169 65 A CA 1.297 53.334 52.037 -0.000 0.000 0.635 65 A CB -1.490 17.510 19.000 -0.000 0.000 0.810 65 A HN 0.090 nan 8.150 nan 0.000 0.446 66 L N -0.927 120.296 121.223 -0.000 0.000 2.044 66 L HA 0.050 4.391 4.340 0.001 0.000 0.205 66 L C 2.389 179.259 176.870 -0.000 0.000 1.075 66 L CA 1.754 56.594 54.840 -0.000 0.000 0.747 66 L CB -0.666 41.393 42.059 -0.000 0.000 0.903 66 L HN 0.274 nan 8.230 nan 0.000 0.435 67 R N -0.587 119.913 120.500 -0.000 0.000 2.189 67 R HA -0.139 4.202 4.340 0.001 0.000 0.223 67 R C 2.170 178.469 176.300 -0.001 0.000 1.092 67 R CA 0.927 57.027 56.100 -0.001 0.000 0.989 67 R CB -0.148 30.151 30.300 -0.001 0.000 0.876 67 R HN 0.486 nan 8.270 nan 0.000 0.457 68 E N -0.168 120.032 120.200 -0.001 0.000 2.076 68 E HA -0.218 4.132 4.350 0.001 0.000 0.190 68 E C 1.733 178.333 176.600 -0.001 0.000 0.979 68 E CA 0.840 57.239 56.400 -0.001 0.000 0.807 68 E CB 0.077 29.777 29.700 -0.001 0.000 0.761 68 E HN 0.370 nan 8.360 nan 0.000 0.454 69 Q N 0.466 120.265 119.800 -0.001 0.000 2.119 69 Q HA -0.228 4.113 4.340 0.001 0.000 0.201 69 Q C 2.223 178.223 176.000 -0.001 0.000 0.972 69 Q CA 1.452 57.255 55.803 -0.001 0.000 0.847 69 Q CB 0.006 28.744 28.738 -0.000 0.000 0.903 69 Q HN 0.333 nan 8.270 nan 0.000 0.433 70 Q N 0.068 119.867 119.800 -0.001 0.000 2.084 70 Q HA -0.162 4.178 4.340 0.001 0.000 0.202 70 Q C 2.103 178.102 176.000 -0.001 0.000 0.978 70 Q CA 1.202 57.005 55.803 -0.001 0.000 0.844 70 Q CB -0.009 28.729 28.738 -0.000 0.000 0.898 70 Q HN 0.448 nan 8.270 nan 0.000 0.426 71 L N 0.143 121.365 121.223 -0.001 0.000 2.109 71 L HA -0.188 4.153 4.340 0.001 0.000 0.207 71 L C 2.558 179.427 176.870 -0.001 0.000 1.086 71 L CA 1.100 55.939 54.840 -0.001 0.000 0.760 71 L CB -0.312 41.746 42.059 -0.001 0.000 0.910 71 L HN 0.314 nan 8.230 nan 0.000 0.437 72 Q N -0.420 119.379 119.800 -0.001 0.000 2.084 72 Q HA -0.262 4.078 4.340 0.001 0.000 0.202 72 Q C 2.212 178.212 176.000 -0.001 0.000 0.978 72 Q CA 1.551 57.353 55.803 -0.001 0.000 0.844 72 Q CB -0.120 28.617 28.738 -0.001 0.000 0.898 72 Q HN 0.592 nan 8.270 nan 0.000 0.426 73 Q N 0.588 120.387 119.800 -0.001 0.000 2.049 73 Q HA -0.165 4.176 4.340 0.001 0.000 0.198 73 Q C 1.887 177.887 176.000 -0.001 0.000 0.971 73 Q CA 0.948 56.750 55.803 -0.001 0.000 0.833 73 Q CB -0.023 28.714 28.738 -0.000 0.000 0.896 73 Q HN 0.360 nan 8.270 nan 0.000 0.434 74 E N 0.402 120.602 120.200 -0.001 0.000 2.171 74 E HA -0.228 4.123 4.350 0.001 0.000 0.197 74 E C 1.810 178.409 176.600 -0.001 0.000 0.997 74 E CA 0.703 57.102 56.400 -0.001 0.000 0.810 74 E CB 0.060 29.760 29.700 -0.001 0.000 0.738 74 E HN 0.129 nan 8.360 nan 0.000 0.467 75 L N 0.348 121.570 121.223 -0.001 0.000 2.023 75 L HA -0.085 4.255 4.340 0.001 0.000 0.205 75 L C 2.120 178.989 176.870 -0.001 0.000 1.073 75 L CA 1.368 56.207 54.840 -0.002 0.000 0.745 75 L CB -0.430 41.628 42.059 -0.002 0.000 0.900 75 L HN 0.189 nan 8.230 nan 0.000 0.435 76 L N -0.818 120.405 121.223 -0.001 0.000 2.127 76 L HA -0.212 4.129 4.340 0.001 0.000 0.211 76 L C 2.422 179.292 176.870 -0.001 0.000 1.089 76 L CA 1.304 56.143 54.840 -0.001 0.000 0.757 76 L CB -0.359 41.700 42.059 -0.001 0.000 0.899 76 L HN 0.412 nan 8.230 nan 0.000 0.434 77 A N -0.792 122.028 122.820 -0.001 0.000 1.929 77 A HA -0.193 4.128 4.320 0.001 0.000 0.216 77 A C 2.076 179.660 177.584 -0.001 0.000 1.176 77 A CA 1.247 53.284 52.037 -0.000 0.000 0.628 77 A CB -0.551 18.449 19.000 -0.000 0.000 0.816 77 A HN 0.366 nan 8.150 nan 0.000 0.444 78 L N 0.267 121.490 121.223 -0.001 0.000 2.046 78 L HA -0.142 4.199 4.340 0.001 0.000 0.208 78 L C 2.340 179.208 176.870 -0.002 0.000 1.077 78 L CA 2.499 57.338 54.840 -0.001 0.000 0.747 78 L CB -0.523 41.535 42.059 -0.002 0.000 0.896 78 L HN 0.503 nan 8.230 nan 0.000 0.432 79 K N -0.857 119.542 120.400 -0.002 0.000 2.002 79 K HA -0.281 4.039 4.320 0.001 0.000 0.209 79 K C 2.193 178.792 176.600 -0.002 0.000 1.048 79 K CA 2.030 58.316 56.287 -0.002 0.000 0.930 79 K CB -0.325 32.174 32.500 -0.002 0.000 0.714 79 K HN 0.495 nan 8.250 nan 0.000 0.438 80 Q N 0.876 120.676 119.800 -0.001 0.000 2.061 80 Q HA -0.242 4.099 4.340 0.001 0.000 0.204 80 Q C 2.163 178.163 176.000 0.000 0.000 0.984 80 Q CA 2.092 57.895 55.803 -0.000 0.000 0.846 80 Q CB -0.053 28.686 28.738 0.000 0.000 0.902 80 Q HN 0.300 nan 8.270 nan 0.000 0.421 81 K N -0.077 120.323 120.400 0.000 0.000 2.002 81 K HA -0.226 4.094 4.320 0.001 0.000 0.209 81 K C 2.110 178.710 176.600 0.000 0.000 1.048 81 K CA 1.934 58.221 56.287 0.000 0.000 0.930 81 K CB -0.051 32.450 32.500 0.000 0.000 0.714 81 K HN 0.313 nan 8.250 nan 0.000 0.438 82 Q N 0.227 120.026 119.800 -0.001 0.000 2.135 82 Q HA -0.245 4.096 4.340 0.001 0.000 0.204 82 Q C 2.256 178.255 176.000 -0.002 0.000 0.981 82 Q CA 1.728 57.530 55.803 -0.002 0.000 0.856 82 Q CB -0.125 28.610 28.738 -0.004 0.000 0.902 82 Q HN 0.485 nan 8.270 nan 0.000 0.425 83 Q N 0.711 120.510 119.800 -0.002 0.000 2.170 83 Q HA -0.162 4.178 4.340 0.001 0.000 0.203 83 Q C 1.933 177.934 176.000 0.001 0.000 0.976 83 Q CA 1.035 56.837 55.803 -0.001 0.000 0.858 83 Q CB 0.063 28.800 28.738 -0.001 0.000 0.907 83 Q HN 0.458 nan 8.270 nan 0.000 0.433 84 I N 0.209 120.781 120.570 0.002 0.000 2.406 84 I HA -0.230 3.940 4.170 0.001 0.000 0.249 84 I C 2.178 178.298 176.117 0.006 0.000 1.122 84 I CA 0.824 62.127 61.300 0.005 0.000 1.431 84 I CB -0.276 37.727 38.000 0.005 0.000 1.087 84 I HN 0.256 nan 8.210 nan 0.000 0.424 85 Q N 0.557 120.359 119.800 0.004 0.000 2.226 85 Q HA -0.179 4.161 4.340 0.001 0.000 0.204 85 Q C 2.270 178.272 176.000 0.004 0.000 0.975 85 Q CA 1.135 56.941 55.803 0.004 0.000 0.866 85 Q CB -0.137 28.602 28.738 0.002 0.000 0.915 85 Q HN 0.428 nan 8.270 nan 0.000 0.440 86 R N 0.554 121.055 120.500 0.001 0.000 2.092 86 R HA -0.126 4.215 4.340 0.001 0.000 0.231 86 R C 2.202 178.506 176.300 0.006 0.000 1.119 86 R CA 1.347 57.446 56.100 -0.002 0.000 0.970 86 R CB 0.121 30.418 30.300 -0.006 0.000 0.864 86 R HN 0.347 nan 8.270 nan 0.000 0.440 87 Q N -0.073 119.733 119.800 0.010 0.000 2.079 87 Q HA -0.110 4.230 4.340 0.001 0.000 0.200 87 Q C 2.094 178.109 176.000 0.025 0.000 0.974 87 Q CA 1.196 57.010 55.803 0.017 0.000 0.840 87 Q CB -0.007 28.740 28.738 0.014 0.000 0.898 87 Q HN 0.380 nan 8.270 nan 0.000 0.430 88 I N 0.632 121.214 120.570 0.021 0.000 2.315 88 I HA -0.248 3.923 4.170 0.001 0.000 0.248 88 I C 2.270 178.409 176.117 0.036 0.000 1.117 88 I CA 0.580 61.895 61.300 0.025 0.000 1.404 88 I CB -0.151 37.861 38.000 0.019 0.000 1.071 88 I HN 0.210 nan 8.210 nan 0.000 0.419 89 L N 0.766 122.007 121.223 0.029 0.000 2.046 89 L HA -0.180 4.161 4.340 0.001 0.000 0.208 89 L C 2.268 179.178 176.870 0.066 0.000 1.077 89 L CA 1.911 56.771 54.840 0.035 0.000 0.747 89 L CB -0.367 41.696 42.059 0.006 0.000 0.896 89 L HN 0.066 nan 8.230 nan 0.000 0.432 90 I N 0.118 120.724 120.570 0.060 0.000 2.353 90 I HA -0.138 4.033 4.170 0.001 0.000 0.248 90 I C 2.670 178.874 176.117 0.146 0.000 1.119 90 I CA 1.262 62.625 61.300 0.105 0.000 1.417 90 I CB -1.988 36.052 38.000 0.067 0.000 1.078 90 I HN 0.368 nan 8.210 nan 0.000 0.421 91 A N 0.872 123.746 122.820 0.091 0.000 1.898 91 A HA -0.196 4.125 4.320 0.001 0.000 0.216 91 A C 2.222 179.853 177.584 0.079 0.000 1.181 91 A CA 1.451 53.531 52.037 0.072 0.000 0.620 91 A CB -0.601 18.427 19.000 0.045 0.000 0.819 91 A HN 0.458 nan 8.150 nan 0.000 0.442 92 E N -1.323 118.930 120.200 0.089 0.000 2.085 92 E HA -0.214 4.136 4.350 0.001 0.000 0.194 92 E C 1.727 178.402 176.600 0.125 0.000 0.994 92 E CA 1.534 57.987 56.400 0.088 0.000 0.801 92 E CB -0.302 29.451 29.700 0.088 0.000 0.743 92 E HN 0.713 nan 8.360 nan 0.000 0.453 93 F N 1.751 121.710 119.950 0.014 0.000 2.206 93 F HA -0.135 4.393 4.527 0.001 0.000 0.298 93 F C 2.444 178.276 175.800 0.054 0.000 1.090 93 F CA 1.134 59.147 58.000 0.023 0.000 1.323 93 F CB -0.019 38.983 39.000 0.003 0.000 1.028 93 F HN -0.090 nan 8.300 nan 0.000 0.492 94 Q N 1.635 121.434 119.800 -0.002 0.000 2.030 94 Q HA -0.274 4.067 4.340 0.001 0.000 0.204 94 Q C 2.490 178.424 176.000 -0.110 0.000 0.986 94 Q CA 2.198 57.964 55.803 -0.062 0.000 0.843 94 Q CB -0.708 28.055 28.738 0.042 0.000 0.904 94 Q HN 0.553 nan 8.270 nan 0.000 0.420 95 R N 0.031 120.492 120.500 -0.066 0.000 2.080 95 R HA -0.185 4.155 4.340 0.001 0.000 0.236 95 R C 2.373 178.603 176.300 -0.117 0.000 1.137 95 R CA 2.064 58.121 56.100 -0.072 0.000 0.943 95 R CB -0.237 30.044 30.300 -0.031 0.000 0.846 95 R HN 0.401 nan 8.270 nan 0.000 0.431 96 Q N -1.090 118.635 119.800 -0.125 0.000 2.135 96 Q HA -0.240 4.100 4.340 0.001 0.000 0.204 96 Q C 2.049 177.914 176.000 -0.224 0.000 0.981 96 Q CA 1.908 57.628 55.803 -0.138 0.000 0.856 96 Q CB -0.240 28.450 28.738 -0.080 0.000 0.902 96 Q HN 0.568 nan 8.270 nan 0.000 0.425 97 H N 0.565 119.353 119.070 -0.470 0.000 2.363 97 H HA -0.090 4.466 4.556 0.001 0.000 0.301 97 H C 1.903 177.059 175.328 -0.287 0.000 1.074 97 H CA 1.680 57.440 56.048 -0.480 0.000 1.354 97 H CB 0.208 29.515 29.762 -0.758 0.000 1.397 97 H HN 0.075 nan 8.280 nan 0.000 0.516 98 E N 0.557 120.494 120.200 -0.438 0.000 2.072 98 E HA -0.186 4.164 4.350 0.001 0.000 0.191 98 E C 2.418 178.843 176.600 -0.291 0.000 0.985 98 E CA 1.429 57.601 56.400 -0.380 0.000 0.801 98 E CB -0.289 29.299 29.700 -0.187 0.000 0.750 98 E HN 0.689 nan 8.360 nan 0.000 0.452 99 Q N -0.381 119.287 119.800 -0.219 0.000 2.002 99 Q HA -0.199 4.141 4.340 0.001 0.000 0.204 99 Q C 2.217 178.109 176.000 -0.180 0.000 0.988 99 Q CA 1.991 57.700 55.803 -0.156 0.000 0.843 99 Q CB -0.359 28.310 28.738 -0.115 0.000 0.908 99 Q HN 0.380 nan 8.270 nan 0.000 0.420 100 L N 0.312 121.393 121.223 -0.238 0.000 2.141 100 L HA -0.088 4.252 4.340 0.001 0.000 0.209 100 L C 2.149 178.772 176.870 -0.411 0.000 1.094 100 L CA 1.708 56.369 54.840 -0.297 0.000 0.763 100 L CB -0.385 41.479 42.059 -0.326 0.000 0.908 100 L HN 0.122 nan 8.230 nan 0.000 0.437 101 S N -0.531 114.918 115.700 -0.417 0.000 2.402 101 S HA -0.104 4.366 4.470 0.001 0.000 0.229 101 S C 1.971 176.465 174.600 -0.176 0.000 1.021 101 S CA 1.087 59.079 58.200 -0.347 0.000 0.974 101 S CB -0.213 62.718 63.200 -0.448 0.000 0.800 101 S HN 0.499 nan 8.310 nan 0.000 0.484 102 R N 0.905 121.315 120.500 -0.150 0.000 2.075 102 R HA 0.015 4.355 4.340 0.001 0.000 0.226 102 R C 2.529 178.812 176.300 -0.029 0.000 1.114 102 R CA 0.962 57.018 56.100 -0.074 0.000 0.972 102 R CB -0.354 29.907 30.300 -0.064 0.000 0.869 102 R HN 0.485 nan 8.270 nan 0.000 0.437 103 Q N -0.103 119.687 119.800 -0.017 0.000 2.002 103 Q HA -0.200 4.141 4.340 0.001 0.000 0.204 103 Q C 2.018 178.082 176.000 0.106 0.000 0.988 103 Q CA 1.649 57.479 55.803 0.045 0.000 0.843 103 Q CB -0.275 28.506 28.738 0.072 0.000 0.908 103 Q HN 0.411 nan 8.270 nan 0.000 0.420 104 H N 0.559 119.584 119.070 -0.075 0.000 2.325 104 H HA -0.192 4.364 4.556 0.001 0.000 0.293 104 H C 1.923 177.182 175.328 -0.115 0.000 1.106 104 H CA 1.806 57.806 56.048 -0.080 0.000 1.247 104 H CB -0.333 29.382 29.762 -0.078 0.000 1.359 104 H HN 0.377 nan 8.280 nan 0.000 0.488 105 E N 0.165 120.357 120.200 -0.014 0.000 2.038 105 E HA -0.205 4.145 4.350 0.001 0.000 0.195 105 E C 2.342 178.785 176.600 -0.261 0.000 1.000 105 E CA 1.106 57.387 56.400 -0.198 0.000 0.803 105 E CB -0.153 29.448 29.700 -0.165 0.000 0.750 105 E HN 0.456 nan 8.360 nan 0.000 0.448 106 A N 0.574 123.350 122.820 -0.073 0.000 2.024 106 A HA -0.255 4.066 4.320 0.001 0.000 0.220 106 A C 1.986 179.580 177.584 0.017 0.000 1.164 106 A CA 1.804 53.853 52.037 0.020 0.000 0.643 106 A CB -0.456 18.570 19.000 0.042 0.000 0.806 106 A HN 0.408 nan 8.150 nan 0.000 0.451 107 Q N -0.921 118.868 119.800 -0.020 0.000 2.269 107 Q HA 0.180 4.521 4.340 0.001 0.000 0.201 107 Q C 1.872 177.870 176.000 -0.004 0.000 0.946 107 Q CA 0.700 56.499 55.803 -0.006 0.000 0.877 107 Q CB -0.114 28.600 28.738 -0.039 0.000 0.963 107 Q HN 0.637 nan 8.270 nan 0.000 0.472 108 L N -0.159 121.012 121.223 -0.086 0.000 2.179 108 L HA -0.130 4.211 4.340 0.001 0.000 0.208 108 L C 2.114 178.992 176.870 0.013 0.000 1.096 108 L CA 0.714 55.495 54.840 -0.098 0.000 0.779 108 L CB -0.148 41.793 42.059 -0.197 0.000 0.922 108 L HN 0.317 nan 8.230 nan 0.000 0.443 109 H N -0.721 118.373 119.070 0.041 0.000 2.372 109 H HA -0.145 4.411 4.556 0.001 0.000 0.301 109 H C 1.958 177.320 175.328 0.056 0.000 1.065 109 H CA 1.197 57.271 56.048 0.042 0.000 1.364 109 H CB -0.076 29.700 29.762 0.024 0.000 1.406 109 H HN 0.354 nan 8.280 nan 0.000 0.521 110 E N 0.294 120.600 120.200 0.176 0.000 2.219 110 E HA -0.246 4.104 4.350 0.001 0.000 0.198 110 E C 1.980 178.641 176.600 0.101 0.000 0.998 110 E CA 0.861 57.325 56.400 0.107 0.000 0.818 110 E CB -0.036 29.707 29.700 0.073 0.000 0.741 110 E HN 0.491 nan 8.360 nan 0.000 0.477 111 H N 0.205 119.294 119.070 0.032 0.000 2.470 111 H HA -0.010 4.546 4.556 0.001 0.000 0.289 111 H C 2.035 177.379 175.328 0.027 0.000 1.033 111 H CA 1.180 57.239 56.048 0.018 0.000 1.331 111 H CB 0.154 29.918 29.762 0.002 0.000 1.414 111 H HN 0.256 nan 8.280 nan 0.000 0.545 112 I N 0.547 121.238 120.570 0.202 0.000 2.193 112 I HA -0.188 3.983 4.170 0.001 0.000 0.240 112 I C 2.366 178.518 176.117 0.059 0.000 1.084 112 I CA 0.982 62.366 61.300 0.140 0.000 1.365 112 I CB -0.216 37.869 38.000 0.142 0.000 1.064 112 I HN 0.008 nan 8.210 nan 0.000 0.410 113 K N 0.941 121.371 120.400 0.050 0.000 2.611 113 K HA -0.075 4.246 4.320 0.001 0.000 0.193 113 K C 1.354 177.950 176.600 -0.006 0.000 1.026 113 K CA 0.793 57.090 56.287 0.017 0.000 1.063 113 K CB 0.193 32.705 32.500 0.020 0.000 0.839 113 K HN 0.474 nan 8.250 nan 0.000 0.505 114 Q N -1.590 118.192 119.800 -0.030 0.000 2.279 114 Q HA 0.030 4.371 4.340 0.001 0.000 0.261 114 Q C 1.337 177.279 176.000 -0.096 0.000 0.796 114 Q CA -0.251 55.512 55.803 -0.067 0.000 0.971 114 Q CB 0.413 29.094 28.738 -0.095 0.000 1.179 114 Q HN 0.175 nan 8.270 nan 0.000 0.505 115 Q N 1.285 121.018 119.800 -0.112 0.000 2.488 115 Q HA -0.096 4.244 4.340 0.001 0.000 0.211 115 Q C 1.505 177.485 176.000 -0.033 0.000 0.967 115 Q CA 0.980 56.726 55.803 -0.095 0.000 0.926 115 Q CB 0.426 29.143 28.738 -0.034 0.000 0.992 115 Q HN 0.399 nan 8.270 nan 0.000 0.506 116 Q N 0.348 120.134 119.800 -0.023 0.000 1.937 116 Q HA -0.132 4.208 4.340 0.001 0.000 0.198 116 Q C 1.549 177.542 176.000 -0.013 0.000 0.977 116 Q CA 1.091 56.888 55.803 -0.010 0.000 0.836 116 Q CB 0.071 28.805 28.738 -0.005 0.000 0.899 116 Q HN 0.343 nan 8.270 nan 0.000 0.437 117 E N 0.544 120.735 120.200 -0.015 0.000 2.136 117 E HA -0.281 4.070 4.350 0.001 0.000 0.202 117 E C 2.048 178.642 176.600 -0.011 0.000 1.019 117 E CA 1.435 57.828 56.400 -0.011 0.000 0.819 117 E CB -0.332 29.359 29.700 -0.015 0.000 0.739 117 E HN 0.430 nan 8.360 nan 0.000 0.458 118 M N 1.063 120.649 119.600 -0.023 0.000 2.082 118 M HA -0.200 4.280 4.480 0.001 0.000 0.258 118 M C 2.107 178.405 176.300 -0.004 0.000 1.071 118 M CA 1.763 57.051 55.300 -0.020 0.000 1.103 118 M CB -0.536 32.040 32.600 -0.039 0.000 1.307 118 M HN 0.165 nan 8.290 nan 0.000 0.409 119 L N -0.312 120.907 121.223 -0.007 0.000 2.465 119 L HA -0.083 4.257 4.340 0.001 0.000 0.224 119 L C 2.445 179.323 176.870 0.013 0.000 1.145 119 L CA 0.403 55.242 54.840 -0.002 0.000 0.834 119 L CB -0.807 41.241 42.059 -0.018 0.000 0.944 119 L HN 0.384 nan 8.230 nan 0.000 0.451 120 A N 0.349 123.178 122.820 0.014 0.000 1.823 120 A HA -0.242 4.078 4.320 0.001 0.000 0.214 120 A C 2.219 179.830 177.584 0.044 0.000 1.225 120 A CA 1.326 53.378 52.037 0.026 0.000 0.604 120 A CB -0.599 18.408 19.000 0.013 0.000 0.878 120 A HN 0.334 nan 8.150 nan 0.000 0.450 121 M N -0.750 118.867 119.600 0.028 0.000 2.426 121 M HA -0.177 4.304 4.480 0.001 0.000 0.261 121 M C 1.920 178.245 176.300 0.042 0.000 1.068 121 M CA 1.819 57.135 55.300 0.027 0.000 1.066 121 M CB -0.085 32.522 32.600 0.012 0.000 1.399 121 M HN 0.355 nan 8.290 nan 0.000 0.449 122 K N -0.647 119.791 120.400 0.063 0.000 2.148 122 K HA -0.195 4.125 4.320 0.001 0.000 0.204 122 K C 1.034 177.743 176.600 0.181 0.000 1.050 122 K CA 1.835 58.182 56.287 0.099 0.000 0.942 122 K CB -0.089 32.466 32.500 0.092 0.000 0.724 122 K HN 0.504 nan 8.250 nan 0.000 0.446 123 H N -0.678 118.390 119.070 -0.004 0.000 2.545 123 H HA 0.103 4.659 4.556 0.000 0.000 0.251 123 H C 1.814 177.141 175.328 -0.003 0.000 0.934 123 H CA 0.890 56.937 56.048 -0.003 0.000 1.116 123 H CB 0.231 29.992 29.762 -0.002 0.000 1.439 123 H HN 0.233 nan 8.280 nan 0.000 0.445 124 Q N 0.437 120.305 119.800 0.113 0.000 2.325 124 Q HA -0.267 4.074 4.340 0.001 0.000 0.211 124 Q C 1.599 177.609 176.000 0.017 0.000 0.988 124 Q CA 2.153 57.987 55.803 0.053 0.000 0.887 124 Q CB 0.059 28.820 28.738 0.040 0.000 0.915 124 Q HN 0.523 nan 8.270 nan 0.000 0.440 125 Q N -0.542 119.262 119.800 0.006 0.000 2.245 125 Q HA 0.004 4.344 4.340 0.001 0.000 0.236 125 Q C 1.262 177.238 176.000 -0.041 0.000 0.842 125 Q CA 0.185 55.980 55.803 -0.013 0.000 0.945 125 Q CB 0.520 29.255 28.738 -0.006 0.000 1.122 125 Q HN 0.314 nan 8.270 nan 0.000 0.506 126 E N 0.345 120.501 120.200 -0.073 0.000 2.209 126 E HA -0.161 4.190 4.350 0.001 0.000 0.196 126 E C 1.189 177.705 176.600 -0.141 0.000 0.993 126 E CA 0.862 57.174 56.400 -0.146 0.000 0.819 126 E CB -0.018 29.476 29.700 -0.343 0.000 0.745 126 E HN 0.313 nan 8.360 nan 0.000 0.477 127 L N -0.240 120.918 121.223 -0.110 0.000 2.450 127 L HA -0.027 4.314 4.340 0.001 0.000 0.224 127 L C 1.110 177.949 176.870 -0.052 0.000 1.149 127 L CA 1.250 56.044 54.840 -0.076 0.000 0.816 127 L CB -0.101 41.931 42.059 -0.044 0.000 0.932 127 L HN 0.228 nan 8.230 nan 0.000 0.449 128 L N -1.682 119.513 121.223 -0.048 0.000 3.366 128 L HA 0.314 4.655 4.340 0.001 0.000 0.304 128 L C 0.018 176.867 176.870 -0.034 0.000 1.292 128 L CA -0.129 54.691 54.840 -0.033 0.000 1.012 128 L CB 0.392 42.438 42.059 -0.023 0.000 1.414 128 L HN 0.147 nan 8.230 nan 0.000 0.603 129 E N 0.000 120.172 120.200 -0.046 0.000 0.000 129 E HA 0.000 4.351 4.350 0.001 0.000 0.000 129 E CA 0.000 56.376 56.400 -0.040 0.000 0.000 129 E CB 0.000 29.677 29.700 -0.038 0.000 0.000 129 E HN 0.000 nan 8.360 nan 0.000 0.000