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 3ccu_1_I DATA FIRST_RESID 66 DATA SEQUENCE GVPPTAELIK DEAGFETGSG EPQEDFVADL SVDQVKQIAE QKHPDLLSYD DATA SEQUENCE LTNAAKEVVG TCTSLGVTIE 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 66 G HA2 0.000 nan 3.960 nan 0.000 0.000 66 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 66 G C 0.000 174.895 174.900 -0.008 0.000 0.000 66 G CA 0.000 45.097 45.100 -0.005 0.000 0.000 67 V N 4.385 124.292 119.914 -0.012 0.000 2.585 67 V HA 0.273 4.393 4.120 -0.000 0.000 0.296 67 V C -0.840 175.246 176.094 -0.013 0.000 1.035 67 V CA -1.026 61.264 62.300 -0.017 0.000 1.084 67 V CB 0.630 32.437 31.823 -0.028 0.000 0.953 67 V HN 0.298 nan 8.190 nan 0.000 0.483 68 P HA 0.207 nan 4.420 nan 0.000 0.271 68 P C -2.458 174.838 177.300 -0.007 0.000 1.244 68 P CA -1.009 62.087 63.100 -0.007 0.000 0.793 68 P CB -0.308 31.388 31.700 -0.006 0.000 0.984 69 P HA -0.004 nan 4.420 nan 0.000 0.271 69 P C 0.816 178.115 177.300 -0.001 0.000 1.244 69 P CA 0.057 63.156 63.100 -0.001 0.000 0.793 69 P CB 0.179 31.880 31.700 0.002 0.000 0.984 70 T N 0.857 115.411 114.554 0.001 0.000 2.701 70 T HA -0.129 4.221 4.350 -0.000 0.000 0.263 70 T C 1.944 176.648 174.700 0.007 0.000 1.040 70 T CA 2.005 64.106 62.100 0.002 0.000 1.147 70 T CB -0.912 67.958 68.868 0.004 0.000 0.865 70 T HN 0.534 nan 8.240 nan 0.000 0.426 71 A N 1.517 124.343 122.820 0.010 0.000 1.997 71 A HA -0.225 4.095 4.320 -0.000 0.000 0.221 71 A C 2.184 179.778 177.584 0.017 0.000 1.172 71 A CA 1.878 53.924 52.037 0.014 0.000 0.645 71 A CB -0.546 18.463 19.000 0.014 0.000 0.813 71 A HN 0.617 nan 8.150 nan 0.000 0.454 72 E N -0.431 119.776 120.200 0.012 0.000 2.033 72 E HA -0.014 4.336 4.350 -0.000 0.000 0.189 72 E C 1.844 178.452 176.600 0.012 0.000 0.979 72 E CA 0.754 57.162 56.400 0.013 0.000 0.802 72 E CB -0.264 29.441 29.700 0.007 0.000 0.763 72 E HN 0.604 nan 8.360 nan 0.000 0.449 73 L N 1.118 122.345 121.223 0.006 0.000 2.351 73 L HA -0.195 4.145 4.340 -0.000 0.000 0.220 73 L C 2.207 179.082 176.870 0.009 0.000 1.127 73 L CA 0.734 55.576 54.840 0.003 0.000 0.786 73 L CB -0.375 41.681 42.059 -0.005 0.000 0.914 73 L HN 0.207 nan 8.230 nan 0.000 0.443 74 I N -0.428 120.152 120.570 0.017 0.000 2.235 74 I HA -0.219 3.951 4.170 -0.000 0.000 0.241 74 I C 2.278 178.421 176.117 0.043 0.000 1.085 74 I CA 1.018 62.334 61.300 0.027 0.000 1.378 74 I CB -0.225 37.792 38.000 0.028 0.000 1.076 74 I HN 0.109 nan 8.210 nan 0.000 0.415 75 K N 0.877 121.306 120.400 0.048 0.000 2.360 75 K HA -0.179 4.141 4.320 -0.000 0.000 0.201 75 K C 1.397 178.022 176.600 0.042 0.000 1.046 75 K CA 1.208 57.533 56.287 0.063 0.000 0.940 75 K CB -0.177 32.357 32.500 0.057 0.000 0.748 75 K HN 0.369 nan 8.250 nan 0.000 0.465 76 D N 1.087 121.501 120.400 0.024 0.000 2.110 76 D HA -0.100 4.540 4.640 -0.000 0.000 0.202 76 D C 1.014 177.317 176.300 0.005 0.000 0.975 76 D CA 1.148 55.152 54.000 0.008 0.000 0.839 76 D CB 0.036 40.838 40.800 0.002 0.000 0.996 76 D HN 0.292 nan 8.370 nan 0.000 0.464 77 E N -0.027 120.181 120.200 0.013 0.000 2.403 77 E HA 0.257 4.607 4.350 -0.000 0.000 0.188 77 E C 0.963 177.582 176.600 0.031 0.000 1.056 77 E CA -0.212 56.195 56.400 0.012 0.000 0.892 77 E CB 0.650 30.354 29.700 0.008 0.000 1.049 77 E HN 0.132 nan 8.360 nan 0.000 0.465 78 A N -0.214 122.640 122.820 0.057 0.000 2.026 78 A HA 0.430 4.750 4.320 -0.000 0.000 0.201 78 A C 1.841 179.488 177.584 0.104 0.000 1.318 78 A CA 0.669 52.787 52.037 0.135 0.000 0.857 78 A CB 0.181 19.298 19.000 0.194 0.000 0.939 78 A HN 0.301 nan 8.150 nan 0.000 0.476 79 G N -1.831 106.959 108.800 -0.017 0.000 2.195 79 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.246 79 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.246 79 G C 0.029 174.714 174.900 -0.359 0.000 0.984 79 G CA 0.383 45.350 45.100 -0.222 0.000 0.633 79 G HN 0.428 nan 8.290 nan 0.000 0.525 80 F N 0.416 120.367 119.950 0.002 0.000 2.458 80 F HA 0.734 5.261 4.527 -0.000 0.000 0.330 80 F C 1.203 177.006 175.800 0.006 0.000 1.082 80 F CA -0.806 57.197 58.000 0.006 0.000 0.995 80 F CB 1.625 40.631 39.000 0.011 0.000 1.170 80 F HN -0.046 nan 8.300 nan 0.000 0.478 81 E N 0.081 120.394 120.200 0.189 0.000 2.075 81 E HA 0.096 4.446 4.350 -0.000 0.000 0.193 81 E C 0.146 176.806 176.600 0.100 0.000 0.950 81 E CA 0.655 57.119 56.400 0.107 0.000 0.859 81 E CB -0.268 29.472 29.700 0.066 0.000 0.846 81 E HN 0.474 nan 8.360 nan 0.000 0.467 82 T N 0.989 115.601 114.554 0.097 0.000 2.907 82 T HA 0.396 4.746 4.350 -0.000 0.000 0.298 82 T C 0.846 175.578 174.700 0.054 0.000 1.017 82 T CA -0.027 62.112 62.100 0.064 0.000 1.118 82 T CB 1.359 70.258 68.868 0.052 0.000 0.948 82 T HN 0.274 nan 8.240 nan 0.000 0.531 83 G N 1.986 110.804 108.800 0.030 0.000 2.830 83 G HA2 0.418 4.378 3.960 -0.000 0.000 0.172 83 G HA3 0.418 4.378 3.960 -0.000 0.000 0.172 83 G C 0.099 174.994 174.900 -0.009 0.000 1.782 83 G CA 0.409 45.514 45.100 0.008 0.000 0.900 83 G HN 1.011 nan 8.290 nan 0.000 0.389 84 S N -3.466 112.229 115.700 -0.009 0.000 2.611 84 S HA 0.519 4.989 4.470 -0.000 0.000 0.268 84 S C 0.795 175.386 174.600 -0.015 0.000 1.156 84 S CA 0.334 58.524 58.200 -0.017 0.000 0.817 84 S CB 1.183 64.364 63.200 -0.031 0.000 1.122 84 S HN 1.035 nan 8.310 nan 0.000 0.466 85 G N -0.317 108.472 108.800 -0.019 0.000 2.484 85 G HA2 0.263 4.223 3.960 -0.000 0.000 0.218 85 G HA3 0.263 4.223 3.960 -0.000 0.000 0.218 85 G C 0.034 174.919 174.900 -0.026 0.000 1.130 85 G CA 0.336 45.425 45.100 -0.018 0.000 0.784 85 G HN 0.748 nan 8.290 nan 0.000 0.543 86 E N 0.407 120.585 120.200 -0.037 0.000 2.287 86 E HA 0.235 4.585 4.350 -0.000 0.000 0.274 86 E C -2.872 173.689 176.600 -0.064 0.000 0.896 86 E CA -1.898 54.472 56.400 -0.050 0.000 0.788 86 E CB 3.134 32.797 29.700 -0.062 0.000 1.244 86 E HN 0.028 nan 8.360 nan 0.000 0.408 87 P HA -0.025 nan 4.420 nan 0.000 0.278 87 P C 0.208 177.445 177.300 -0.103 0.000 1.238 87 P CA 0.245 63.319 63.100 -0.042 0.000 0.794 87 P CB 1.937 33.632 31.700 -0.009 0.000 0.955 88 Q N 0.593 120.311 119.800 -0.137 0.000 2.454 88 Q HA -0.310 4.030 4.340 -0.000 0.000 0.167 88 Q C 1.085 176.638 176.000 -0.746 0.000 2.377 88 Q CA 2.358 57.927 55.803 -0.389 0.000 0.877 88 Q CB -1.499 27.161 28.738 -0.130 0.000 0.837 88 Q HN 0.606 nan 8.270 nan 0.000 0.783 89 E N -0.045 119.915 120.200 -0.400 0.000 2.216 89 E HA -0.023 4.327 4.350 -0.000 0.000 0.192 89 E C -0.284 176.116 176.600 -0.334 0.000 0.988 89 E CA 0.923 57.125 56.400 -0.330 0.000 0.834 89 E CB 0.280 29.872 29.700 -0.180 0.000 0.772 89 E HN 0.291 nan 8.360 nan 0.000 0.479 90 D N 0.247 120.470 120.400 -0.295 0.000 2.404 90 D HA 0.158 4.798 4.640 -0.000 0.000 0.267 90 D C -0.991 175.244 176.300 -0.110 0.000 1.194 90 D CA -0.233 53.660 54.000 -0.178 0.000 0.910 90 D CB 0.239 40.980 40.800 -0.097 0.000 1.090 90 D HN -0.010 nan 8.370 nan 0.000 0.511 91 F N 1.066 120.971 119.950 -0.074 0.000 2.538 91 F HA 0.013 4.540 4.527 -0.000 0.000 0.371 91 F C 1.571 177.270 175.800 -0.168 0.000 1.087 91 F CA -0.361 57.578 58.000 -0.102 0.000 1.250 91 F CB 1.033 39.986 39.000 -0.079 0.000 1.110 91 F HN 0.057 nan 8.300 nan 0.000 0.570 92 V N 2.621 122.525 119.914 -0.017 0.000 3.949 92 V HA 0.262 4.382 4.120 -0.000 0.000 0.195 92 V C 1.005 176.701 176.094 -0.664 0.000 1.114 92 V CA 0.374 62.463 62.300 -0.352 0.000 1.384 92 V CB -0.744 30.892 31.823 -0.311 0.000 1.685 92 V HN 0.784 nan 8.190 nan 0.000 0.492 93 A N -0.150 122.367 122.820 -0.506 0.000 2.267 93 A HA 0.417 4.737 4.320 -0.000 0.000 0.276 93 A C -0.226 177.285 177.584 -0.122 0.000 1.336 93 A CA 0.362 52.221 52.037 -0.296 0.000 0.815 93 A CB -0.045 18.953 19.000 -0.003 0.000 1.256 93 A HN 0.625 nan 8.150 nan 0.000 0.512 94 D N -2.127 118.279 120.400 0.010 0.000 2.663 94 D HA 0.565 5.205 4.640 -0.000 0.000 0.233 94 D C -1.359 174.940 176.300 -0.002 0.000 1.240 94 D CA -0.266 53.715 54.000 -0.032 0.000 0.774 94 D CB 1.467 42.258 40.800 -0.015 0.000 1.443 94 D HN 0.397 nan 8.370 nan 0.000 0.441 95 L N 0.299 121.501 121.223 -0.036 0.000 2.205 95 L HA 0.623 4.963 4.340 -0.000 0.000 0.242 95 L C 0.174 177.027 176.870 -0.028 0.000 1.115 95 L CA -0.481 54.347 54.840 -0.020 0.000 0.987 95 L CB 1.761 43.807 42.059 -0.021 0.000 1.568 95 L HN 0.626 nan 8.230 nan 0.000 0.450 96 S N -1.911 113.777 115.700 -0.021 0.000 2.929 96 S HA 0.409 4.879 4.470 -0.000 0.000 0.311 96 S C 0.270 174.861 174.600 -0.016 0.000 1.213 96 S CA -0.383 57.805 58.200 -0.020 0.000 0.908 96 S CB 1.072 64.264 63.200 -0.013 0.000 1.287 96 S HN 0.154 nan 8.310 nan 0.000 0.594 97 V N 1.691 121.598 119.914 -0.012 0.000 2.346 97 V HA -0.030 4.090 4.120 -0.000 0.000 0.244 97 V C 1.956 178.048 176.094 -0.004 0.000 1.037 97 V CA 1.984 64.280 62.300 -0.007 0.000 1.029 97 V CB -0.887 30.932 31.823 -0.005 0.000 0.663 97 V HN 0.839 nan 8.190 nan 0.000 0.454 98 D N -0.087 120.311 120.400 -0.004 0.000 2.224 98 D HA -0.140 4.500 4.640 -0.000 0.000 0.205 98 D C 1.953 178.251 176.300 -0.003 0.000 0.965 98 D CA 0.783 54.782 54.000 -0.002 0.000 0.852 98 D CB -0.089 40.709 40.800 -0.002 0.000 0.947 98 D HN 0.513 nan 8.370 nan 0.000 0.494 99 Q N 0.290 120.087 119.800 -0.005 0.000 2.491 99 Q HA 0.017 4.357 4.340 -0.000 0.000 0.214 99 Q C 1.261 177.258 176.000 -0.005 0.000 0.970 99 Q CA 0.077 55.877 55.803 -0.004 0.000 0.960 99 Q CB 0.627 29.363 28.738 -0.003 0.000 0.996 99 Q HN 0.133 nan 8.270 nan 0.000 0.524 100 V N -1.426 118.485 119.914 -0.004 0.000 3.480 100 V HA -0.015 4.105 4.120 -0.000 0.000 0.263 100 V C 1.423 177.516 176.094 -0.002 0.000 1.442 100 V CA 0.211 62.509 62.300 -0.003 0.000 1.053 100 V CB 0.393 32.215 31.823 -0.002 0.000 0.846 100 V HN 0.114 nan 8.190 nan 0.000 0.440 101 K N 0.418 120.818 120.400 -0.001 0.000 2.217 101 K HA -0.070 4.250 4.320 -0.000 0.000 0.202 101 K C 2.039 178.638 176.600 -0.003 0.000 1.051 101 K CA 1.139 57.428 56.287 0.003 0.000 0.952 101 K CB 0.027 32.530 32.500 0.006 0.000 0.736 101 K HN 0.514 nan 8.250 nan 0.000 0.453 102 Q N 0.383 120.178 119.800 -0.009 0.000 2.137 102 Q HA 0.018 4.358 4.340 -0.000 0.000 0.198 102 Q C 1.986 177.967 176.000 -0.031 0.000 0.960 102 Q CA 0.861 56.654 55.803 -0.017 0.000 0.847 102 Q CB 0.123 28.852 28.738 -0.014 0.000 0.915 102 Q HN 0.310 nan 8.270 nan 0.000 0.448 103 I N 0.561 121.115 120.570 -0.027 0.000 2.676 103 I HA -0.154 4.016 4.170 -0.000 0.000 0.259 103 I C 2.163 178.250 176.117 -0.050 0.000 1.194 103 I CA 0.540 61.818 61.300 -0.036 0.000 1.473 103 I CB -0.211 37.777 38.000 -0.020 0.000 1.096 103 I HN 0.116 nan 8.210 nan 0.000 0.443 104 A N 0.660 123.459 122.820 -0.036 0.000 2.016 104 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 104 A C 2.134 179.673 177.584 -0.075 0.000 1.162 104 A CA 1.019 53.040 52.037 -0.027 0.000 0.662 104 A CB -0.316 18.690 19.000 0.011 0.000 0.812 104 A HN 0.410 nan 8.150 nan 0.000 0.450 105 E N -0.163 119.980 120.200 -0.096 0.000 2.152 105 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 105 E C 2.151 178.483 176.600 -0.447 0.000 0.983 105 E CA 1.076 57.377 56.400 -0.166 0.000 0.818 105 E CB -0.134 29.531 29.700 -0.059 0.000 0.758 105 E HN 0.730 nan 8.360 nan 0.000 0.467 106 Q N 1.206 120.833 119.800 -0.288 0.000 1.941 106 Q HA -0.046 4.294 4.340 -0.000 0.000 0.201 106 Q C 0.568 176.375 176.000 -0.322 0.000 0.982 106 Q CA 0.868 56.514 55.803 -0.263 0.000 0.839 106 Q CB -0.143 28.517 28.738 -0.130 0.000 0.904 106 Q HN 0.034 nan 8.270 nan 0.000 0.427 107 K N 1.766 122.039 120.400 -0.212 0.000 2.079 107 K HA -0.003 4.317 4.320 -0.000 0.000 0.255 107 K C 0.290 176.842 176.600 -0.080 0.000 1.114 107 K CA -0.103 56.112 56.287 -0.120 0.000 1.056 107 K CB 0.230 32.698 32.500 -0.053 0.000 1.176 107 K HN 0.276 nan 8.250 nan 0.000 0.353 108 H N 1.580 120.639 119.070 -0.019 0.000 2.361 108 H HA 0.002 4.558 4.556 -0.000 0.000 0.308 108 H C -0.701 174.603 175.328 -0.041 0.000 1.053 108 H CA 0.387 56.418 56.048 -0.029 0.000 1.377 108 H CB -0.690 29.056 29.762 -0.027 0.000 1.434 108 H HN 0.469 nan 8.280 nan 0.000 0.548 109 P HA -0.008 nan 4.420 nan 0.000 0.224 109 P C 0.402 177.708 177.300 0.010 0.000 1.157 109 P CA 0.995 64.112 63.100 0.028 0.000 0.799 109 P CB 0.375 32.088 31.700 0.021 0.000 0.809 110 D N 0.349 120.757 120.400 0.013 0.000 2.117 110 D HA -0.036 4.604 4.640 -0.000 0.000 0.197 110 D C 0.915 177.219 176.300 0.006 0.000 0.987 110 D CA 0.918 54.921 54.000 0.004 0.000 0.829 110 D CB -0.357 40.442 40.800 -0.002 0.000 0.961 110 D HN 0.207 nan 8.370 nan 0.000 0.460 111 L N 0.780 122.011 121.223 0.014 0.000 2.357 111 L HA 0.288 4.628 4.340 -0.000 0.000 0.273 111 L C 1.004 177.871 176.870 -0.004 0.000 1.080 111 L CA -0.489 54.360 54.840 0.015 0.000 0.803 111 L CB 1.588 43.666 42.059 0.032 0.000 1.174 111 L HN -0.050 nan 8.230 nan 0.000 0.443 112 L N 0.801 122.023 121.223 -0.002 0.000 2.509 112 L HA 0.036 4.376 4.340 -0.000 0.000 0.222 112 L C 1.201 178.051 176.870 -0.033 0.000 1.123 112 L CA -0.016 54.808 54.840 -0.028 0.000 0.856 112 L CB -0.151 41.917 42.059 0.017 0.000 0.985 112 L HN 0.745 nan 8.230 nan 0.000 0.456 113 S N -1.348 114.372 115.700 0.034 0.000 2.568 113 S HA 0.033 4.503 4.470 -0.000 0.000 0.282 113 S C 0.576 175.211 174.600 0.058 0.000 1.338 113 S CA -0.320 57.953 58.200 0.122 0.000 1.045 113 S CB 0.502 63.766 63.200 0.106 0.000 0.873 113 S HN 0.087 nan 8.310 nan 0.000 0.516 114 Y N 0.739 121.042 120.300 0.006 0.000 2.230 114 Y HA 0.187 4.737 4.550 -0.000 0.000 0.294 114 Y C 1.173 177.066 175.900 -0.010 0.000 1.120 114 Y CA 0.301 58.396 58.100 -0.008 0.000 1.129 114 Y CB -0.359 38.096 38.460 -0.008 0.000 1.040 114 Y HN 0.560 nan 8.280 nan 0.000 0.519 115 D N -0.273 120.234 120.400 0.179 0.000 2.387 115 D HA 0.191 4.831 4.640 -0.000 0.000 0.251 115 D C 1.199 177.547 176.300 0.080 0.000 1.141 115 D CA -0.188 53.870 54.000 0.096 0.000 0.987 115 D CB 1.292 42.137 40.800 0.074 0.000 1.116 115 D HN 0.012 nan 8.370 nan 0.000 0.491 116 L N 0.188 121.451 121.223 0.066 0.000 2.418 116 L HA -0.063 4.277 4.340 -0.000 0.000 0.218 116 L C 2.188 179.093 176.870 0.057 0.000 1.125 116 L CA 0.637 55.521 54.840 0.073 0.000 0.835 116 L CB -0.317 41.785 42.059 0.071 0.000 0.953 116 L HN 0.330 nan 8.230 nan 0.000 0.454 117 T N -0.251 114.332 114.554 0.048 0.000 2.674 117 T HA -0.132 4.218 4.350 -0.000 0.000 0.265 117 T C 1.688 176.412 174.700 0.039 0.000 1.039 117 T CA 1.475 63.597 62.100 0.038 0.000 1.150 117 T CB -0.213 68.674 68.868 0.031 0.000 0.864 117 T HN 0.355 nan 8.240 nan 0.000 0.427 118 N N 1.470 120.199 118.700 0.050 0.000 2.331 118 N HA 0.040 4.780 4.740 -0.000 0.000 0.180 118 N C 2.184 177.725 175.510 0.051 0.000 1.019 118 N CA 0.977 54.057 53.050 0.051 0.000 0.881 118 N CB -0.320 38.207 38.487 0.067 0.000 0.972 118 N HN 0.392 nan 8.380 nan 0.000 0.435 119 A N 1.453 124.308 122.820 0.058 0.000 1.940 119 A HA -0.042 4.278 4.320 -0.000 0.000 0.219 119 A C 2.420 180.026 177.584 0.036 0.000 1.176 119 A CA 1.823 53.892 52.037 0.054 0.000 0.631 119 A CB -0.595 18.449 19.000 0.073 0.000 0.814 119 A HN 0.329 nan 8.150 nan 0.000 0.446 120 A N -0.090 122.750 122.820 0.032 0.000 1.898 120 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 120 A C 2.066 179.661 177.584 0.019 0.000 1.181 120 A CA 1.675 53.725 52.037 0.021 0.000 0.620 120 A CB -0.406 18.605 19.000 0.019 0.000 0.819 120 A HN 0.565 nan 8.150 nan 0.000 0.442 121 K N 0.054 120.468 120.400 0.023 0.000 2.044 121 K HA -0.207 4.113 4.320 -0.000 0.000 0.210 121 K C 1.905 178.518 176.600 0.021 0.000 1.049 121 K CA 1.802 58.102 56.287 0.021 0.000 0.927 121 K CB -0.278 32.236 32.500 0.024 0.000 0.713 121 K HN 0.635 nan 8.250 nan 0.000 0.443 122 E N 0.572 120.786 120.200 0.024 0.000 2.077 122 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 122 E C 2.108 178.718 176.600 0.017 0.000 0.989 122 E CA 1.371 57.784 56.400 0.022 0.000 0.800 122 E CB -0.104 29.611 29.700 0.024 0.000 0.746 122 E HN 0.071 nan 8.360 nan 0.000 0.452 123 V N 1.039 120.961 119.914 0.014 0.000 2.307 123 V HA -0.210 3.910 4.120 -0.000 0.000 0.245 123 V C 2.355 178.455 176.094 0.011 0.000 1.045 123 V CA 1.321 63.627 62.300 0.010 0.000 1.024 123 V CB -0.376 31.451 31.823 0.006 0.000 0.651 123 V HN 0.129 nan 8.190 nan 0.000 0.449 124 V N 1.213 121.134 119.914 0.012 0.000 2.594 124 V HA -0.137 3.983 4.120 -0.000 0.000 0.253 124 V C 2.525 178.629 176.094 0.017 0.000 1.069 124 V CA 1.832 64.139 62.300 0.012 0.000 1.082 124 V CB -1.388 30.442 31.823 0.011 0.000 0.680 124 V HN 0.624 nan 8.190 nan 0.000 0.469 125 G N -0.668 108.142 108.800 0.017 0.000 2.708 125 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.210 125 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.210 125 G C 1.409 176.321 174.900 0.019 0.000 1.141 125 G CA 1.344 46.456 45.100 0.019 0.000 0.788 125 G HN 0.518 nan 8.290 nan 0.000 0.531 126 T N -0.893 113.672 114.554 0.018 0.000 2.999 126 T HA -0.009 4.341 4.350 -0.000 0.000 0.247 126 T C 2.411 177.124 174.700 0.022 0.000 1.012 126 T CA 0.489 62.600 62.100 0.018 0.000 1.048 126 T CB -0.046 68.831 68.868 0.015 0.000 1.020 126 T HN 0.341 nan 8.240 nan 0.000 0.478 127 C N 2.199 121.511 119.300 0.021 0.000 2.455 127 C HA -0.073 4.386 4.460 -0.000 0.000 0.281 127 C C 2.917 177.931 174.990 0.040 0.000 1.237 127 C CA 1.152 60.183 59.018 0.021 0.000 1.726 127 C CB -1.442 26.303 27.740 0.008 0.000 2.068 127 C HN 0.517 nan 8.230 nan 0.000 0.466 128 T N 1.461 116.045 114.554 0.049 0.000 2.946 128 T HA -0.115 4.235 4.350 -0.000 0.000 0.271 128 T C 1.360 176.123 174.700 0.105 0.000 1.104 128 T CA 1.553 63.712 62.100 0.099 0.000 1.114 128 T CB -0.439 68.484 68.868 0.091 0.000 0.867 128 T HN 0.736 nan 8.240 nan 0.000 0.513 129 S N 0.287 116.023 115.700 0.060 0.000 2.667 129 S HA 0.463 4.933 4.470 -0.000 0.000 0.251 129 S C 0.871 175.492 174.600 0.035 0.000 1.075 129 S CA -0.393 57.831 58.200 0.041 0.000 1.130 129 S CB -0.424 62.792 63.200 0.026 0.000 0.795 129 S HN 0.420 nan 8.310 nan 0.000 0.462 130 L N -1.166 120.089 121.223 0.053 0.000 2.627 130 L HA 0.461 4.801 4.340 -0.000 0.000 0.253 130 L C 1.325 178.231 176.870 0.059 0.000 1.042 130 L CA 0.175 55.038 54.840 0.039 0.000 1.110 130 L CB 0.173 42.250 42.059 0.030 0.000 2.151 130 L HN 0.496 nan 8.230 nan 0.000 0.539 131 G N 0.864 109.745 108.800 0.135 0.000 2.215 131 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.187 131 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.187 131 G C -0.304 174.692 174.900 0.159 0.000 1.039 131 G CA -0.330 44.939 45.100 0.281 0.000 0.771 131 G HN -0.038 nan 8.290 nan 0.000 0.507 132 V N 2.829 122.771 119.914 0.047 0.000 2.322 132 V HA 0.428 4.548 4.120 -0.000 0.000 0.258 132 V C 0.953 176.922 176.094 -0.208 0.000 1.074 132 V CA 0.077 62.330 62.300 -0.079 0.000 0.909 132 V CB 0.444 32.250 31.823 -0.029 0.000 1.090 132 V HN 0.333 nan 8.190 nan 0.000 0.486 133 T N 6.073 120.361 114.554 -0.443 0.000 2.868 133 T HA 0.605 4.955 4.350 -0.000 0.000 0.292 133 T C -0.007 174.532 174.700 -0.267 0.000 1.028 133 T CA -0.031 61.726 62.100 -0.572 0.000 1.059 133 T CB 1.086 69.460 68.868 -0.824 0.000 0.991 133 T HN 0.380 nan 8.240 nan 0.000 0.531 134 I N 1.477 121.924 120.570 -0.205 0.000 2.569 134 I HA 0.404 4.574 4.170 -0.000 0.000 0.296 134 I C 0.308 176.371 176.117 -0.091 0.000 1.028 134 I CA -0.876 60.357 61.300 -0.111 0.000 1.082 134 I CB 2.046 40.004 38.000 -0.070 0.000 1.264 134 I HN 0.782 nan 8.210 nan 0.000 0.429 135 E N 0.000 120.162 120.200 -0.063 0.000 2.725 135 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 135 E CA 0.000 56.373 56.400 -0.045 0.000 0.976 135 E CB 0.000 29.676 29.700 -0.039 0.000 0.812 135 E HN 0.000 nan 8.360 nan 0.000 0.440