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 2uv1_1_A DATA FIRST_RESID 60 DATA SEQUENCE QQLAREEKEA ELADDMEKGI PQHLFESLCI DHLQRHGASK KSITRAFDDD DATA SEQUENCE VEFQERMAEH IRYMVETIAH HQVDIDSE 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 60 Q HA 0.000 nan 4.340 nan 0.000 0.000 60 Q C 0.000 175.998 176.000 -0.003 0.000 0.000 60 Q CA 0.000 55.801 55.803 -0.004 0.000 0.000 60 Q CB 0.000 28.736 28.738 -0.004 0.000 0.000 61 Q N 0.892 120.691 119.800 -0.001 0.000 2.172 61 Q HA 0.052 4.395 4.340 0.004 0.000 0.200 61 Q C 1.890 177.891 176.000 0.002 0.000 0.964 61 Q CA 0.951 56.755 55.803 0.002 0.000 0.855 61 Q CB 0.142 28.883 28.738 0.005 0.000 0.918 61 Q HN 0.449 nan 8.270 nan 0.000 0.444 62 L N -0.195 121.028 121.223 0.001 0.000 2.313 62 L HA 0.008 4.350 4.340 0.004 0.000 0.214 62 L C 1.986 178.856 176.870 -0.001 0.000 1.119 62 L CA 0.871 55.711 54.840 0.000 0.000 0.809 62 L CB -0.130 41.929 42.059 -0.000 0.000 0.933 62 L HN 0.093 nan 8.230 nan 0.000 0.449 63 A N -0.841 121.977 122.820 -0.003 0.000 2.021 63 A HA -0.109 4.214 4.320 0.004 0.000 0.216 63 A C 2.387 179.967 177.584 -0.007 0.000 1.163 63 A CA 0.723 52.758 52.037 -0.005 0.000 0.676 63 A CB -0.339 18.657 19.000 -0.006 0.000 0.818 63 A HN 0.305 nan 8.150 nan 0.000 0.453 64 R N 0.082 120.578 120.500 -0.007 0.000 2.073 64 R HA -0.086 4.256 4.340 0.004 0.000 0.229 64 R C 1.740 178.038 176.300 -0.003 0.000 1.120 64 R CA 1.508 57.602 56.100 -0.010 0.000 0.967 64 R CB -0.191 30.102 30.300 -0.012 0.000 0.862 64 R HN 0.651 nan 8.270 nan 0.000 0.436 65 E N 0.106 120.309 120.200 0.005 0.000 2.153 65 E HA -0.214 4.139 4.350 0.004 0.000 0.194 65 E C 1.793 178.394 176.600 0.002 0.000 0.988 65 E CA 1.115 57.520 56.400 0.009 0.000 0.811 65 E CB 0.041 29.745 29.700 0.008 0.000 0.746 65 E HN 0.428 nan 8.360 nan 0.000 0.466 66 E N 1.256 121.455 120.200 -0.001 0.000 2.047 66 E HA -0.221 4.131 4.350 0.004 0.000 0.191 66 E C 2.051 178.648 176.600 -0.005 0.000 0.987 66 E CA 1.030 57.428 56.400 -0.003 0.000 0.799 66 E CB 0.116 29.814 29.700 -0.004 0.000 0.752 66 E HN 0.009 nan 8.360 nan 0.000 0.449 67 K N 0.517 120.912 120.400 -0.008 0.000 2.009 67 K HA -0.230 4.092 4.320 0.004 0.000 0.210 67 K C 2.016 178.609 176.600 -0.012 0.000 1.049 67 K CA 1.917 58.197 56.287 -0.012 0.000 0.929 67 K CB -0.014 32.476 32.500 -0.017 0.000 0.714 67 K HN 0.150 nan 8.250 nan 0.000 0.440 68 E N -0.227 119.967 120.200 -0.010 0.000 2.058 68 E HA -0.230 4.122 4.350 0.004 0.000 0.194 68 E C 1.972 178.568 176.600 -0.007 0.000 0.997 68 E CA 1.257 57.653 56.400 -0.006 0.000 0.801 68 E CB -0.159 29.548 29.700 0.012 0.000 0.746 68 E HN 0.439 nan 8.360 nan 0.000 0.450 69 A N 1.220 124.036 122.820 -0.005 0.000 1.930 69 A HA -0.212 4.111 4.320 0.004 0.000 0.217 69 A C 1.937 179.517 177.584 -0.007 0.000 1.175 69 A CA 1.353 53.386 52.037 -0.007 0.000 0.627 69 A CB -0.331 18.667 19.000 -0.004 0.000 0.815 69 A HN 0.148 nan 8.150 nan 0.000 0.443 70 E N -0.821 119.375 120.200 -0.006 0.000 2.051 70 E HA -0.171 4.182 4.350 0.004 0.000 0.192 70 E C 1.915 178.511 176.600 -0.006 0.000 0.991 70 E CA 1.126 57.523 56.400 -0.005 0.000 0.799 70 E CB -0.194 29.503 29.700 -0.005 0.000 0.748 70 E HN 0.442 nan 8.360 nan 0.000 0.449 71 L N 0.762 121.980 121.223 -0.008 0.000 2.046 71 L HA -0.094 4.248 4.340 0.004 0.000 0.208 71 L C 2.119 178.984 176.870 -0.009 0.000 1.077 71 L CA 2.020 56.855 54.840 -0.009 0.000 0.747 71 L CB -0.786 41.266 42.059 -0.012 0.000 0.896 71 L HN 0.052 nan 8.230 nan 0.000 0.432 72 A N -1.217 121.596 122.820 -0.012 0.000 2.015 72 A HA -0.167 4.155 4.320 0.004 0.000 0.219 72 A C 1.919 179.497 177.584 -0.011 0.000 1.163 72 A CA 1.488 53.515 52.037 -0.017 0.000 0.646 72 A CB -0.623 18.361 19.000 -0.026 0.000 0.806 72 A HN 0.485 nan 8.150 nan 0.000 0.448 73 D N 0.590 120.985 120.400 -0.007 0.000 2.097 73 D HA -0.131 4.511 4.640 0.004 0.000 0.195 73 D C 1.253 177.553 176.300 0.001 0.000 0.989 73 D CA 1.508 55.506 54.000 -0.002 0.000 0.827 73 D CB -0.333 40.467 40.800 -0.001 0.000 0.966 73 D HN 0.382 nan 8.370 nan 0.000 0.456 74 D N -0.242 120.158 120.400 0.001 0.000 2.144 74 D HA -0.063 4.579 4.640 0.004 0.000 0.200 74 D C 2.212 178.515 176.300 0.005 0.000 0.978 74 D CA 0.563 54.565 54.000 0.003 0.000 0.833 74 D CB -0.215 40.586 40.800 0.001 0.000 0.961 74 D HN 0.258 nan 8.370 nan 0.000 0.470 75 M N 0.299 119.900 119.600 0.001 0.000 2.132 75 M HA -0.120 4.362 4.480 0.004 0.000 0.263 75 M C 2.171 178.478 176.300 0.011 0.000 1.065 75 M CA 1.087 56.389 55.300 0.003 0.000 1.122 75 M CB -0.206 32.393 32.600 -0.003 0.000 1.365 75 M HN -0.020 nan 8.290 nan 0.000 0.411 76 E N 0.793 120.998 120.200 0.009 0.000 2.118 76 E HA -0.217 4.136 4.350 0.004 0.000 0.195 76 E C 1.826 178.442 176.600 0.027 0.000 0.992 76 E CA 1.218 57.629 56.400 0.017 0.000 0.804 76 E CB 0.136 29.840 29.700 0.007 0.000 0.741 76 E HN 0.428 nan 8.360 nan 0.000 0.458 77 K N -0.814 119.598 120.400 0.021 0.000 2.097 77 K HA -0.085 4.237 4.320 0.004 0.000 0.205 77 K C 1.969 178.584 176.600 0.026 0.000 1.050 77 K CA 1.082 57.385 56.287 0.025 0.000 0.938 77 K CB -0.096 32.416 32.500 0.021 0.000 0.718 77 K HN 0.129 nan 8.250 nan 0.000 0.442 78 G N 0.585 109.397 108.800 0.020 0.000 2.920 78 G HA2 -0.019 3.944 3.960 0.004 0.000 0.208 78 G HA3 -0.019 3.944 3.960 0.004 0.000 0.208 78 G C 0.754 175.656 174.900 0.004 0.000 1.159 78 G CA -0.128 44.979 45.100 0.012 0.000 0.784 78 G HN 0.180 nan 8.290 nan 0.000 0.535 79 I N 1.934 122.522 120.570 0.030 0.000 2.976 79 I HA 0.220 4.393 4.170 0.004 0.000 0.328 79 I C -2.130 174.056 176.117 0.115 0.000 1.396 79 I CA -2.088 59.253 61.300 0.068 0.000 0.869 79 I CB 1.484 39.560 38.000 0.128 0.000 2.156 79 I HN -0.048 nan 8.210 nan 0.000 0.595 80 P HA 0.031 nan 4.420 nan 0.000 0.271 80 P C 0.133 177.458 177.300 0.042 0.000 1.233 80 P CA 0.046 63.145 63.100 -0.001 0.000 0.789 80 P CB 0.809 32.467 31.700 -0.070 0.000 0.951 81 Q N -0.252 119.629 119.800 0.134 0.000 2.297 81 Q HA -0.163 4.180 4.340 0.004 0.000 0.204 81 Q C 1.979 178.131 176.000 0.254 0.000 0.962 81 Q CA 1.285 57.264 55.803 0.292 0.000 0.879 81 Q CB -0.540 28.374 28.738 0.293 0.000 0.947 81 Q HN 0.698 nan 8.270 nan 0.000 0.462 82 H N -0.805 118.354 119.070 0.149 0.000 2.489 82 H HA -0.055 4.504 4.556 0.004 0.000 0.293 82 H C 1.699 177.000 175.328 -0.044 0.000 1.066 82 H CA 0.912 56.964 56.048 0.007 0.000 1.305 82 H CB -0.490 29.279 29.762 0.011 0.000 1.386 82 H HN 0.130 nan 8.280 nan 0.000 0.551 83 L N -0.728 120.317 121.223 -0.296 0.000 2.046 83 L HA -0.107 4.235 4.340 0.004 0.000 0.208 83 L C 1.786 178.491 176.870 -0.276 0.000 1.077 83 L CA 1.351 56.022 54.840 -0.282 0.000 0.747 83 L CB -0.513 41.287 42.059 -0.431 0.000 0.896 83 L HN 0.242 nan 8.230 nan 0.000 0.432 84 F N -0.071 119.817 119.950 -0.103 0.000 2.234 84 F HA -0.130 4.399 4.527 0.004 0.000 0.296 84 F C 2.672 178.316 175.800 -0.261 0.000 1.089 84 F CA 1.161 59.138 58.000 -0.039 0.000 1.343 84 F CB -0.317 38.786 39.000 0.172 0.000 1.040 84 F HN 0.100 nan 8.300 nan 0.000 0.498 85 E N 0.342 120.192 120.200 -0.584 0.000 2.077 85 E HA -0.179 4.174 4.350 0.004 0.000 0.193 85 E C 2.199 178.613 176.600 -0.310 0.000 0.989 85 E CA 1.549 57.344 56.400 -1.009 0.000 0.800 85 E CB -0.095 28.936 29.700 -1.114 0.000 0.746 85 E HN 0.255 nan 8.360 nan 0.000 0.452 86 S N 0.797 116.402 115.700 -0.159 0.000 2.353 86 S HA -0.186 4.286 4.470 0.004 0.000 0.222 86 S C 1.841 176.438 174.600 -0.004 0.000 1.035 86 S CA 1.130 59.300 58.200 -0.050 0.000 1.025 86 S CB -0.458 62.736 63.200 -0.010 0.000 0.902 86 S HN 0.250 nan 8.310 nan 0.000 0.440 87 L N 1.580 122.801 121.223 -0.004 0.000 1.997 87 L HA -0.195 4.147 4.340 0.004 0.000 0.216 87 L C 2.421 179.394 176.870 0.170 0.000 1.074 87 L CA 1.740 56.631 54.840 0.086 0.000 0.763 87 L CB -1.151 40.911 42.059 0.004 0.000 0.890 87 L HN 0.406 nan 8.230 nan 0.000 0.434 88 C N -0.967 118.404 119.300 0.119 0.000 2.446 88 C HA -0.121 4.342 4.460 0.004 0.000 0.277 88 C C 2.698 177.765 174.990 0.129 0.000 1.275 88 C CA 0.600 59.714 59.018 0.160 0.000 1.727 88 C CB -0.907 26.968 27.740 0.225 0.000 2.010 88 C HN 0.560 nan 8.230 nan 0.000 0.486 89 I N 1.387 121.999 120.570 0.069 0.000 2.118 89 I HA -0.249 3.923 4.170 0.004 0.000 0.241 89 I C 2.174 178.315 176.117 0.041 0.000 1.070 89 I CA 1.811 63.139 61.300 0.046 0.000 1.327 89 I CB -0.606 37.401 38.000 0.012 0.000 1.034 89 I HN 0.278 nan 8.210 nan 0.000 0.405 90 D N -0.315 120.105 120.400 0.032 0.000 2.149 90 D HA -0.196 4.446 4.640 0.004 0.000 0.198 90 D C 1.885 178.103 176.300 -0.137 0.000 0.990 90 D CA 1.618 55.585 54.000 -0.055 0.000 0.839 90 D CB -0.176 40.583 40.800 -0.068 0.000 0.948 90 D HN 0.490 nan 8.370 nan 0.000 0.460 91 H N -1.654 117.453 119.070 0.061 0.000 2.827 91 H HA 0.353 4.911 4.556 0.004 0.000 0.269 91 H C 1.436 176.865 175.328 0.167 0.000 1.031 91 H CA 0.067 56.174 56.048 0.098 0.000 1.202 91 H CB 0.759 30.566 29.762 0.075 0.000 1.511 91 H HN 0.011 nan 8.280 nan 0.000 0.517 92 L N -0.436 120.924 121.223 0.228 0.000 2.672 92 L HA 0.096 4.438 4.340 0.004 0.000 0.236 92 L C 1.707 178.684 176.870 0.177 0.000 1.092 92 L CA 0.281 55.254 54.840 0.222 0.000 0.887 92 L CB 0.194 42.346 42.059 0.155 0.000 1.168 92 L HN 0.213 nan 8.230 nan 0.000 0.502 93 Q N 0.665 120.530 119.800 0.108 0.000 2.096 93 Q HA -0.205 4.137 4.340 0.004 0.000 0.204 93 Q C 1.789 177.806 176.000 0.029 0.000 0.982 93 Q CA 1.591 57.427 55.803 0.056 0.000 0.850 93 Q CB -0.030 28.722 28.738 0.023 0.000 0.901 93 Q HN 0.381 nan 8.270 nan 0.000 0.422 94 R N -0.451 120.049 120.500 -0.000 0.000 2.357 94 R HA -0.048 4.294 4.340 0.004 0.000 0.202 94 R C 0.784 176.928 176.300 -0.260 0.000 1.047 94 R CA 0.524 56.548 56.100 -0.126 0.000 1.034 94 R CB 0.161 30.351 30.300 -0.183 0.000 0.875 94 R HN 0.328 nan 8.270 nan 0.000 0.473 95 H N -1.974 117.112 119.070 0.026 0.000 2.923 95 H HA 0.211 4.769 4.556 0.004 0.000 0.268 95 H C 0.978 176.319 175.328 0.023 0.000 1.148 95 H CA 0.679 56.744 56.048 0.028 0.000 1.146 95 H CB 1.715 31.501 29.762 0.040 0.000 1.607 95 H HN 0.393 nan 8.280 nan 0.000 0.566 96 G N 1.010 109.866 108.800 0.093 0.000 2.179 96 G HA2 -0.197 3.765 3.960 0.004 0.000 0.220 96 G HA3 -0.197 3.765 3.960 0.004 0.000 0.220 96 G C 0.306 175.239 174.900 0.056 0.000 0.990 96 G CA -0.003 45.132 45.100 0.059 0.000 0.646 96 G HN 0.561 nan 8.290 nan 0.000 0.517 97 A N 0.803 123.667 122.820 0.073 0.000 2.249 97 A HA 0.809 5.132 4.320 0.004 0.000 0.314 97 A C 0.666 178.280 177.584 0.049 0.000 1.290 97 A CA 0.726 52.798 52.037 0.058 0.000 0.893 97 A CB 0.642 19.685 19.000 0.071 0.000 1.165 97 A HN 1.827 nan 8.150 nan 0.000 0.530 98 S N 2.309 118.029 115.700 0.033 0.000 2.617 98 S HA 0.289 4.762 4.470 0.004 0.000 0.269 98 S C 1.054 175.672 174.600 0.032 0.000 1.292 98 S CA -0.229 57.987 58.200 0.027 0.000 1.010 98 S CB 1.176 64.386 63.200 0.017 0.000 0.944 98 S HN 0.721 nan 8.310 nan 0.000 0.536 99 K N 1.144 121.560 120.400 0.028 0.000 2.059 99 K HA -0.179 4.143 4.320 0.004 0.000 0.212 99 K C 2.129 178.750 176.600 0.034 0.000 1.050 99 K CA 1.733 58.038 56.287 0.030 0.000 0.927 99 K CB -0.251 32.261 32.500 0.020 0.000 0.714 99 K HN 0.655 nan 8.250 nan 0.000 0.447 100 K N 0.025 120.439 120.400 0.024 0.000 2.063 100 K HA -0.164 4.158 4.320 0.004 0.000 0.208 100 K C 2.253 178.864 176.600 0.018 0.000 1.048 100 K CA 1.907 58.206 56.287 0.021 0.000 0.928 100 K CB -0.102 32.406 32.500 0.012 0.000 0.713 100 K HN 0.310 nan 8.250 nan 0.000 0.442 101 S N 0.728 116.435 115.700 0.013 0.000 2.357 101 S HA -0.111 4.361 4.470 0.004 0.000 0.221 101 S C 2.040 176.636 174.600 -0.006 0.000 1.031 101 S CA 0.883 59.078 58.200 -0.008 0.000 0.982 101 S CB -0.560 62.634 63.200 -0.011 0.000 0.853 101 S HN 0.205 nan 8.310 nan 0.000 0.458 102 I N 2.086 122.684 120.570 0.047 0.000 2.163 102 I HA -0.171 4.001 4.170 0.004 0.000 0.243 102 I C 2.841 179.087 176.117 0.215 0.000 1.085 102 I CA 1.607 62.990 61.300 0.138 0.000 1.347 102 I CB -0.965 37.128 38.000 0.156 0.000 1.044 102 I HN 0.318 nan 8.210 nan 0.000 0.408 103 T N 0.126 114.760 114.554 0.134 0.000 2.746 103 T HA -0.225 4.127 4.350 0.004 0.000 0.267 103 T C 2.043 176.812 174.700 0.116 0.000 1.039 103 T CA 1.398 63.580 62.100 0.136 0.000 1.142 103 T CB -0.269 68.645 68.868 0.076 0.000 0.866 103 T HN 0.301 nan 8.240 nan 0.000 0.444 104 R N 0.674 121.201 120.500 0.045 0.000 2.075 104 R HA -0.017 4.326 4.340 0.004 0.000 0.232 104 R C 2.615 178.886 176.300 -0.048 0.000 1.126 104 R CA 1.290 57.393 56.100 0.004 0.000 0.963 104 R CB -0.425 29.862 30.300 -0.022 0.000 0.858 104 R HN 0.363 nan 8.270 nan 0.000 0.435 105 A N 0.399 123.121 122.820 -0.164 0.000 1.865 105 A HA -0.185 4.137 4.320 0.004 0.000 0.217 105 A C 1.958 179.393 177.584 -0.250 0.000 1.191 105 A CA 1.501 53.226 52.037 -0.520 0.000 0.623 105 A CB -0.788 17.568 19.000 -1.074 0.000 0.826 105 A HN 0.399 nan 8.150 nan 0.000 0.444 106 F N -0.152 119.823 119.950 0.041 0.000 2.234 106 F HA -0.032 4.497 4.527 0.003 0.000 0.296 106 F C 1.821 177.723 175.800 0.171 0.000 1.089 106 F CA 1.445 59.592 58.000 0.244 0.000 1.343 106 F CB 0.082 39.222 39.000 0.233 0.000 1.040 106 F HN 0.206 nan 8.300 nan 0.000 0.498 107 D N -1.052 119.504 120.400 0.260 0.000 2.338 107 D HA -0.025 4.617 4.640 0.004 0.000 0.208 107 D C 1.183 177.549 176.300 0.109 0.000 0.997 107 D CA 0.816 54.918 54.000 0.170 0.000 0.880 107 D CB -0.046 40.833 40.800 0.133 0.000 0.980 107 D HN 0.224 nan 8.370 nan 0.000 0.509 108 D N -0.166 120.283 120.400 0.082 0.000 2.455 108 D HA -0.034 4.609 4.640 0.004 0.000 0.228 108 D C 0.197 176.521 176.300 0.040 0.000 1.070 108 D CA 0.126 54.156 54.000 0.049 0.000 0.881 108 D CB 0.665 41.483 40.800 0.029 0.000 1.087 108 D HN -0.013 nan 8.370 nan 0.000 0.498 109 D N 1.651 122.074 120.400 0.039 0.000 2.393 109 D HA 0.045 4.687 4.640 0.004 0.000 0.232 109 D C 1.585 177.933 176.300 0.081 0.000 1.192 109 D CA -0.156 53.868 54.000 0.039 0.000 0.882 109 D CB 1.408 42.201 40.800 -0.012 0.000 1.038 109 D HN -0.217 nan 8.370 nan 0.000 0.499 110 V N 3.880 123.824 119.914 0.051 0.000 2.261 110 V HA -0.229 3.894 4.120 0.004 0.000 0.246 110 V C 2.355 178.470 176.094 0.034 0.000 1.047 110 V CA 1.703 64.027 62.300 0.040 0.000 1.015 110 V CB -0.790 31.048 31.823 0.024 0.000 0.642 110 V HN 0.563 nan 8.190 nan 0.000 0.446 111 E N -0.156 120.066 120.200 0.036 0.000 2.085 111 E HA -0.263 4.090 4.350 0.004 0.000 0.194 111 E C 1.975 178.588 176.600 0.021 0.000 0.994 111 E CA 1.775 58.188 56.400 0.022 0.000 0.801 111 E CB -0.260 29.453 29.700 0.022 0.000 0.743 111 E HN 0.571 nan 8.360 nan 0.000 0.453 112 F N 1.449 121.337 119.950 -0.104 0.000 2.102 112 F HA -0.218 4.311 4.527 0.003 0.000 0.298 112 F C 2.244 177.938 175.800 -0.177 0.000 1.105 112 F CA 1.856 59.758 58.000 -0.164 0.000 1.239 112 F CB -0.281 38.588 39.000 -0.219 0.000 0.991 112 F HN 0.031 nan 8.300 nan 0.000 0.474 113 Q N 0.115 119.874 119.800 -0.068 0.000 2.045 113 Q HA -0.274 4.069 4.340 0.004 0.000 0.206 113 Q C 2.150 178.045 176.000 -0.176 0.000 0.991 113 Q CA 2.389 58.116 55.803 -0.127 0.000 0.851 113 Q CB -0.399 28.350 28.738 0.019 0.000 0.911 113 Q HN 0.578 nan 8.270 nan 0.000 0.418 114 E N 0.220 120.353 120.200 -0.113 0.000 2.051 114 E HA -0.171 4.181 4.350 0.004 0.000 0.192 114 E C 2.035 178.550 176.600 -0.142 0.000 0.991 114 E CA 0.906 57.248 56.400 -0.098 0.000 0.799 114 E CB -0.052 29.615 29.700 -0.055 0.000 0.748 114 E HN 0.272 nan 8.360 nan 0.000 0.449 115 R N -0.079 120.310 120.500 -0.186 0.000 2.148 115 R HA -0.064 4.278 4.340 0.004 0.000 0.227 115 R C 2.157 178.289 176.300 -0.280 0.000 1.103 115 R CA 0.855 56.836 56.100 -0.199 0.000 0.983 115 R CB -0.248 29.945 30.300 -0.178 0.000 0.874 115 R HN 0.160 nan 8.270 nan 0.000 0.451 116 M N 1.062 120.391 119.600 -0.452 0.000 2.099 116 M HA -0.035 4.448 4.480 0.004 0.000 0.262 116 M C 2.249 178.382 176.300 -0.278 0.000 1.067 116 M CA 1.650 56.652 55.300 -0.497 0.000 1.124 116 M CB -0.419 31.743 32.600 -0.730 0.000 1.353 116 M HN 0.150 nan 8.290 nan 0.000 0.410 117 A N -0.612 122.092 122.820 -0.194 0.000 1.902 117 A HA -0.206 4.116 4.320 0.004 0.000 0.217 117 A C 2.022 179.560 177.584 -0.076 0.000 1.181 117 A CA 2.013 53.984 52.037 -0.111 0.000 0.623 117 A CB -0.887 18.071 19.000 -0.070 0.000 0.818 117 A HN 0.633 nan 8.150 nan 0.000 0.443 118 E N -1.546 118.613 120.200 -0.068 0.000 2.058 118 E HA -0.265 4.087 4.350 0.004 0.000 0.194 118 E C 1.989 178.601 176.600 0.020 0.000 0.997 118 E CA 1.644 58.030 56.400 -0.025 0.000 0.801 118 E CB -0.256 29.425 29.700 -0.031 0.000 0.746 118 E HN 0.872 nan 8.360 nan 0.000 0.450 119 H N 0.044 119.060 119.070 -0.090 0.000 2.403 119 H HA 0.057 4.615 4.556 0.004 0.000 0.298 119 H C 1.855 177.187 175.328 0.006 0.000 1.059 119 H CA 1.053 57.084 56.048 -0.029 0.000 1.363 119 H CB 0.064 29.763 29.762 -0.105 0.000 1.410 119 H HN 0.058 nan 8.280 nan 0.000 0.528 120 I N -0.078 120.424 120.570 -0.114 0.000 2.286 120 I HA -0.229 3.943 4.170 0.004 0.000 0.248 120 I C 2.510 178.573 176.117 -0.090 0.000 1.115 120 I CA 1.179 62.401 61.300 -0.130 0.000 1.392 120 I CB -0.128 37.787 38.000 -0.142 0.000 1.065 120 I HN 0.169 nan 8.210 nan 0.000 0.418 121 R N 0.503 120.967 120.500 -0.060 0.000 2.092 121 R HA -0.242 4.101 4.340 0.004 0.000 0.231 121 R C 2.299 178.569 176.300 -0.050 0.000 1.119 121 R CA 1.720 57.796 56.100 -0.039 0.000 0.970 121 R CB -0.891 29.401 30.300 -0.013 0.000 0.864 121 R HN 0.457 nan 8.270 nan 0.000 0.440 122 Y N -0.009 120.191 120.300 -0.166 0.000 2.200 122 Y HA -0.092 4.461 4.550 0.004 0.000 0.290 122 Y C 1.883 177.665 175.900 -0.198 0.000 1.137 122 Y CA 1.942 59.936 58.100 -0.176 0.000 1.163 122 Y CB -0.175 38.175 38.460 -0.184 0.000 0.988 122 Y HN 0.007 nan 8.280 nan 0.000 0.518 123 M N -0.880 118.468 119.600 -0.420 0.000 2.073 123 M HA -0.266 4.216 4.480 0.004 0.000 0.258 123 M C 2.068 178.206 176.300 -0.271 0.000 1.070 123 M CA 2.039 57.117 55.300 -0.371 0.000 1.103 123 M CB -0.638 31.856 32.600 -0.176 0.000 1.321 123 M HN 0.208 nan 8.290 nan 0.000 0.405 124 V N 0.106 119.918 119.914 -0.171 0.000 2.453 124 V HA -0.219 3.903 4.120 0.004 0.000 0.247 124 V C 1.975 178.003 176.094 -0.110 0.000 1.048 124 V CA 1.741 63.982 62.300 -0.098 0.000 1.049 124 V CB -0.559 31.236 31.823 -0.047 0.000 0.672 124 V HN 0.465 nan 8.190 nan 0.000 0.457 125 E N -0.355 119.753 120.200 -0.153 0.000 2.110 125 E HA -0.189 4.163 4.350 0.004 0.000 0.193 125 E C 2.235 178.741 176.600 -0.157 0.000 0.988 125 E CA 1.829 58.149 56.400 -0.133 0.000 0.804 125 E CB -0.189 29.437 29.700 -0.123 0.000 0.745 125 E HN 0.585 nan 8.360 nan 0.000 0.458 126 T N 1.288 115.664 114.554 -0.295 0.000 2.812 126 T HA -0.101 4.252 4.350 0.004 0.000 0.264 126 T C 2.085 176.795 174.700 0.018 0.000 1.042 126 T CA 1.162 63.123 62.100 -0.230 0.000 1.140 126 T CB -0.170 68.434 68.868 -0.440 0.000 0.870 126 T HN 0.311 nan 8.240 nan 0.000 0.445 127 I N 0.415 120.984 120.570 -0.003 0.000 2.617 127 I HA 0.186 4.359 4.170 0.004 0.000 0.256 127 I C 2.510 178.661 176.117 0.056 0.000 1.167 127 I CA 0.837 62.186 61.300 0.083 0.000 1.469 127 I CB -0.352 37.665 38.000 0.028 0.000 1.098 127 I HN 0.119 nan 8.210 nan 0.000 0.436 128 A N 1.045 123.870 122.820 0.008 0.000 1.883 128 A HA -0.325 3.997 4.320 0.004 0.000 0.217 128 A C 2.242 179.823 177.584 -0.004 0.000 1.186 128 A CA 2.298 54.334 52.037 -0.001 0.000 0.624 128 A CB -1.385 17.607 19.000 -0.013 0.000 0.822 128 A HN 0.750 nan 8.150 nan 0.000 0.444 129 H N -0.753 118.249 119.070 -0.113 0.000 2.265 129 H HA -0.234 4.324 4.556 0.004 0.000 0.295 129 H C 1.932 177.135 175.328 -0.208 0.000 1.084 129 H CA 2.599 58.534 56.048 -0.189 0.000 1.261 129 H CB -0.441 29.145 29.762 -0.292 0.000 1.360 129 H HN 0.711 nan 8.280 nan 0.000 0.487 130 H N -1.298 117.750 119.070 -0.037 0.000 2.421 130 H HA -0.105 4.453 4.556 0.004 0.000 0.298 130 H C 2.306 177.578 175.328 -0.093 0.000 1.087 130 H CA 1.238 57.237 56.048 -0.081 0.000 1.330 130 H CB 0.086 29.846 29.762 -0.004 0.000 1.388 130 H HN 0.342 nan 8.280 nan 0.000 0.526 131 Q N 0.761 120.576 119.800 0.026 0.000 2.084 131 Q HA -0.099 4.244 4.340 0.004 0.000 0.202 131 Q C 2.195 178.168 176.000 -0.044 0.000 0.978 131 Q CA 1.409 57.210 55.803 -0.003 0.000 0.844 131 Q CB -0.347 28.389 28.738 -0.003 0.000 0.898 131 Q HN 0.356 nan 8.270 nan 0.000 0.426 132 V N 0.950 120.810 119.914 -0.090 0.000 2.453 132 V HA -0.200 3.922 4.120 0.004 0.000 0.247 132 V C 1.731 177.746 176.094 -0.131 0.000 1.048 132 V CA 1.807 64.042 62.300 -0.108 0.000 1.049 132 V CB -0.694 31.055 31.823 -0.122 0.000 0.672 132 V HN 0.328 nan 8.190 nan 0.000 0.457 133 D N 0.598 120.880 120.400 -0.197 0.000 2.133 133 D HA -0.208 4.434 4.640 0.004 0.000 0.192 133 D C 2.018 178.280 176.300 -0.064 0.000 1.001 133 D CA 2.156 56.068 54.000 -0.148 0.000 0.844 133 D CB -0.310 40.402 40.800 -0.146 0.000 0.944 133 D HN 0.645 nan 8.370 nan 0.000 0.447 134 I N -1.051 119.497 120.570 -0.037 0.000 2.546 134 I HA -0.134 4.038 4.170 0.004 0.000 0.255 134 I C 1.230 177.333 176.117 -0.023 0.000 1.163 134 I CA 1.319 62.608 61.300 -0.018 0.000 1.457 134 I CB -0.065 37.932 38.000 -0.005 0.000 1.092 134 I HN -0.293 nan 8.210 nan 0.000 0.434 135 D N 1.261 121.641 120.400 -0.032 0.000 2.218 135 D HA -0.112 4.530 4.640 0.004 0.000 0.204 135 D C 2.216 178.498 176.300 -0.029 0.000 0.976 135 D CA 1.395 55.377 54.000 -0.029 0.000 0.853 135 D CB -0.027 40.753 40.800 -0.033 0.000 0.939 135 D HN 0.421 nan 8.370 nan 0.000 0.481 136 S N -0.060 115.618 115.700 -0.037 0.000 2.528 136 S HA 0.055 4.527 4.470 0.004 0.000 0.219 136 S C 0.800 175.386 174.600 -0.023 0.000 0.985 136 S CA 0.052 58.233 58.200 -0.032 0.000 0.914 136 S CB 0.571 63.746 63.200 -0.042 0.000 0.776 136 S HN 0.287 nan 8.310 nan 0.000 0.526 137 E N 0.000 120.188 120.200 -0.020 0.000 2.725 137 E HA 0.000 4.352 4.350 0.004 0.000 0.291 137 E CA 0.000 56.392 56.400 -0.014 0.000 0.976 137 E CB 0.000 29.694 29.700 -0.011 0.000 0.812 137 E HN 0.000 nan 8.360 nan 0.000 0.440