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 3cma_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 0.000 174.899 174.900 -0.002 0.000 0.000 66 G CA 0.000 45.100 45.100 -0.000 0.000 0.000 67 V N 4.723 124.635 119.914 -0.003 0.000 2.726 67 V HA 0.158 4.278 4.120 -0.000 0.000 0.304 67 V C -0.989 175.100 176.094 -0.008 0.000 1.115 67 V CA -0.128 62.168 62.300 -0.007 0.000 1.264 67 V CB 0.063 31.879 31.823 -0.013 0.000 0.867 67 V HN 0.566 nan 8.190 nan 0.000 0.498 68 P HA 0.173 nan 4.420 nan 0.000 0.270 68 P C -2.420 174.875 177.300 -0.009 0.000 1.227 68 P CA -1.020 62.076 63.100 -0.007 0.000 0.788 68 P CB -0.283 31.414 31.700 -0.005 0.000 0.926 69 P HA 0.015 nan 4.420 nan 0.000 0.271 69 P C 0.750 178.044 177.300 -0.010 0.000 1.244 69 P CA 0.086 63.181 63.100 -0.008 0.000 0.793 69 P CB 0.193 31.890 31.700 -0.004 0.000 0.984 70 T N 0.472 115.019 114.554 -0.012 0.000 2.896 70 T HA -0.049 4.301 4.350 -0.000 0.000 0.263 70 T C 1.875 176.569 174.700 -0.009 0.000 1.050 70 T CA 1.569 63.661 62.100 -0.014 0.000 1.140 70 T CB -0.736 68.122 68.868 -0.017 0.000 0.877 70 T HN 0.520 nan 8.240 nan 0.000 0.457 71 A N 1.216 124.032 122.820 -0.005 0.000 2.186 71 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 71 A C 2.058 179.644 177.584 0.004 0.000 1.159 71 A CA 1.386 53.422 52.037 -0.001 0.000 0.680 71 A CB -0.363 18.638 19.000 0.001 0.000 0.787 71 A HN 0.578 nan 8.150 nan 0.000 0.467 72 E N -0.846 119.355 120.200 0.002 0.000 2.175 72 E HA 0.171 4.521 4.350 -0.000 0.000 0.195 72 E C 1.434 178.037 176.600 0.005 0.000 0.934 72 E CA -0.025 56.379 56.400 0.006 0.000 0.870 72 E CB -0.112 29.590 29.700 0.004 0.000 0.838 72 E HN 0.512 nan 8.360 nan 0.000 0.474 73 L N 1.446 122.668 121.223 -0.002 0.000 2.651 73 L HA -0.113 4.227 4.340 -0.000 0.000 0.236 73 L C 1.835 178.704 176.870 -0.002 0.000 1.173 73 L CA 0.686 55.523 54.840 -0.005 0.000 0.843 73 L CB -0.260 41.790 42.059 -0.014 0.000 0.964 73 L HN 0.211 nan 8.230 nan 0.000 0.454 74 I N -1.156 119.415 120.570 0.002 0.000 2.947 74 I HA -0.111 4.059 4.170 -0.000 0.000 0.263 74 I C 1.994 178.127 176.117 0.026 0.000 1.130 74 I CA 0.330 61.632 61.300 0.004 0.000 1.448 74 I CB -0.051 37.945 38.000 -0.006 0.000 1.222 74 I HN 0.026 nan 8.210 nan 0.000 0.453 75 K N 1.216 121.636 120.400 0.033 0.000 2.520 75 K HA -0.131 4.189 4.320 -0.000 0.000 0.197 75 K C 0.780 177.416 176.600 0.061 0.000 1.043 75 K CA 0.864 57.188 56.287 0.061 0.000 0.944 75 K CB -0.107 32.424 32.500 0.051 0.000 0.770 75 K HN 0.407 nan 8.250 nan 0.000 0.480 76 D N 0.993 121.417 120.400 0.040 0.000 2.267 76 D HA -0.008 4.632 4.640 -0.000 0.000 0.258 76 D C 0.650 176.973 176.300 0.038 0.000 1.207 76 D CA 0.310 54.328 54.000 0.031 0.000 0.954 76 D CB -0.310 40.500 40.800 0.016 0.000 0.975 76 D HN 0.098 nan 8.370 nan 0.000 0.371 77 E N 0.484 120.701 120.200 0.027 0.000 0.000 77 E HA 0.324 4.674 4.350 -0.000 0.000 0.000 77 E C -0.269 176.360 176.600 0.048 0.000 0.000 77 E CA -0.022 56.394 56.400 0.028 0.000 0.000 77 E CB 0.415 30.124 29.700 0.014 0.000 0.000 77 E HN 0.370 nan 8.360 nan 0.000 0.000 78 A N -1.606 nan 122.820 nan 0.000 0.000 78 A HA 0.540 4.860 4.320 -0.000 0.000 0.000 78 A C 0.274 178.066 177.584 0.347 0.000 0.000 78 A CA -0.100 52.039 52.037 0.169 0.000 0.000 78 A CB 0.604 19.683 19.000 0.132 0.000 0.000 78 A HN 0.878 nan 8.150 nan 0.000 0.000 79 G N -2.189 106.751 108.800 0.233 0.000 2.194 79 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.236 79 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.236 79 G C -0.044 174.848 174.900 -0.015 0.000 0.987 79 G CA 0.667 45.822 45.100 0.091 0.000 0.635 79 G HN 1.368 nan 8.290 nan 0.000 0.520 80 F N -0.143 119.808 119.950 0.000 0.000 2.585 80 F HA 0.815 5.342 4.527 -0.000 0.000 0.350 80 F C 1.222 177.023 175.800 0.002 0.000 1.074 80 F CA -0.744 57.258 58.000 0.003 0.000 1.032 80 F CB 1.130 40.134 39.000 0.007 0.000 1.330 80 F HN -0.021 nan 8.300 nan 0.000 0.495 81 E N -0.793 119.531 120.200 0.207 0.000 2.941 81 E HA 0.169 4.519 4.350 -0.000 0.000 0.180 81 E C -0.247 176.411 176.600 0.097 0.000 1.130 81 E CA 0.156 56.623 56.400 0.112 0.000 1.243 81 E CB -0.364 29.375 29.700 0.065 0.000 1.582 81 E HN 0.432 nan 8.360 nan 0.000 0.499 82 T N 1.619 116.229 114.554 0.092 0.000 2.930 82 T HA 0.360 4.710 4.350 -0.000 0.000 0.306 82 T C 0.673 175.411 174.700 0.064 0.000 1.045 82 T CA 0.254 62.395 62.100 0.067 0.000 1.134 82 T CB 0.918 69.821 68.868 0.059 0.000 0.961 82 T HN 0.299 nan 8.240 nan 0.000 0.545 83 G N 1.921 110.743 108.800 0.038 0.000 2.529 83 G HA2 0.425 4.385 3.960 -0.000 0.000 0.234 83 G HA3 0.425 4.385 3.960 -0.000 0.000 0.234 83 G C -0.046 174.867 174.900 0.022 0.000 1.527 83 G CA -0.315 44.798 45.100 0.020 0.000 1.062 83 G HN 0.876 nan 8.290 nan 0.000 0.558 84 S N -2.307 113.403 115.700 0.016 0.000 2.568 84 S HA 0.552 5.022 4.470 -0.000 0.000 0.293 84 S C 1.118 175.727 174.600 0.016 0.000 1.089 84 S CA 0.107 58.318 58.200 0.018 0.000 0.945 84 S CB 1.610 64.821 63.200 0.019 0.000 1.077 84 S HN 1.020 nan 8.310 nan 0.000 0.485 85 G N 0.266 109.074 108.800 0.013 0.000 2.462 85 G HA2 0.069 4.029 3.960 -0.000 0.000 0.220 85 G HA3 0.069 4.029 3.960 -0.000 0.000 0.220 85 G C 0.127 175.030 174.900 0.005 0.000 1.121 85 G CA 0.489 45.594 45.100 0.009 0.000 0.758 85 G HN 0.785 nan 8.290 nan 0.000 0.559 86 E N 0.278 120.481 120.200 0.004 0.000 2.274 86 E HA 0.242 4.592 4.350 -0.000 0.000 0.269 86 E C -2.835 173.772 176.600 0.011 0.000 0.891 86 E CA -1.928 54.473 56.400 0.001 0.000 0.784 86 E CB 3.164 32.856 29.700 -0.013 0.000 1.225 86 E HN 0.050 nan 8.360 nan 0.000 0.412 87 P HA -0.019 nan 4.420 nan 0.000 0.276 87 P C 0.030 177.376 177.300 0.077 0.000 1.244 87 P CA 0.012 63.146 63.100 0.057 0.000 0.801 87 P CB 1.280 33.007 31.700 0.045 0.000 1.006 88 Q N -0.535 119.381 119.800 0.193 0.000 2.377 88 Q HA -0.260 4.080 4.340 -0.000 0.000 0.234 88 Q C 0.082 176.051 176.000 -0.051 0.000 0.847 88 Q CA 1.861 57.837 55.803 0.289 0.000 1.280 88 Q CB -0.816 28.026 28.738 0.174 0.000 1.717 88 Q HN 0.629 nan 8.270 nan 0.000 0.579 89 E N -1.218 118.898 120.200 -0.139 0.000 2.505 89 E HA 0.089 4.439 4.350 -0.000 0.000 0.212 89 E C -0.557 175.878 176.600 -0.275 0.000 0.825 89 E CA 0.180 56.430 56.400 -0.250 0.000 1.333 89 E CB 0.687 30.316 29.700 -0.118 0.000 1.319 89 E HN 0.216 nan 8.360 nan 0.000 0.658 90 D N 1.170 121.489 120.400 -0.136 0.000 2.607 90 D HA 0.166 4.806 4.640 -0.000 0.000 0.318 90 D C -0.762 175.581 176.300 0.072 0.000 1.212 90 D CA -0.242 53.721 54.000 -0.063 0.000 0.861 90 D CB -0.084 40.704 40.800 -0.021 0.000 1.064 90 D HN 0.054 nan 8.370 nan 0.000 0.500 91 F N 0.925 120.838 119.950 -0.063 0.000 2.569 91 F HA -0.114 4.413 4.527 -0.000 0.000 0.395 91 F C 1.820 177.530 175.800 -0.150 0.000 1.028 91 F CA -0.508 57.435 58.000 -0.095 0.000 1.158 91 F CB 0.777 39.731 39.000 -0.077 0.000 1.023 91 F HN 0.005 nan 8.300 nan 0.000 0.547 92 V N 3.621 123.505 119.914 -0.050 0.000 2.326 92 V HA 0.011 4.131 4.120 -0.000 0.000 0.238 92 V C 1.129 176.772 176.094 -0.751 0.000 1.038 92 V CA 1.439 63.542 62.300 -0.329 0.000 1.032 92 V CB -0.371 31.264 31.823 -0.313 0.000 0.675 92 V HN 0.817 nan 8.190 nan 0.000 0.467 93 A N -1.219 121.214 122.820 -0.644 0.000 3.120 93 A HA 0.684 5.003 4.320 -0.000 0.000 0.213 93 A C -1.043 176.373 177.584 -0.280 0.000 1.202 93 A CA -0.451 51.221 52.037 -0.609 0.000 0.876 93 A CB 1.149 19.829 19.000 -0.533 0.000 1.456 93 A HN 0.330 nan 8.150 nan 0.000 0.530 94 D N -1.488 118.815 120.400 -0.163 0.000 2.664 94 D HA 0.678 5.318 4.640 -0.000 0.000 0.292 94 D C -1.662 174.589 176.300 -0.081 0.000 1.214 94 D CA -0.046 53.878 54.000 -0.128 0.000 0.932 94 D CB 1.992 42.745 40.800 -0.079 0.000 1.420 94 D HN 0.379 nan 8.370 nan 0.000 0.471 95 L N 0.853 122.029 121.223 -0.079 0.000 2.549 95 L HA 0.222 4.562 4.340 -0.000 0.000 0.259 95 L C 0.329 177.172 176.870 -0.046 0.000 0.934 95 L CA -0.636 54.172 54.840 -0.053 0.000 0.865 95 L CB 2.140 44.162 42.059 -0.062 0.000 1.352 95 L HN 0.485 nan 8.230 nan 0.000 0.410 96 S N 1.093 116.776 115.700 -0.028 0.000 2.632 96 S HA 0.392 4.862 4.470 -0.000 0.000 0.267 96 S C 0.945 175.530 174.600 -0.024 0.000 1.193 96 S CA -0.513 57.673 58.200 -0.023 0.000 1.003 96 S CB 1.255 64.448 63.200 -0.013 0.000 1.073 96 S HN 0.312 nan 8.310 nan 0.000 0.553 97 V N 1.020 120.924 119.914 -0.018 0.000 2.535 97 V HA -0.044 4.076 4.120 -0.000 0.000 0.246 97 V C 1.997 178.083 176.094 -0.013 0.000 1.045 97 V CA 1.632 63.922 62.300 -0.016 0.000 1.058 97 V CB -0.898 30.918 31.823 -0.012 0.000 0.689 97 V HN 0.780 nan 8.190 nan 0.000 0.461 98 D N -0.063 120.332 120.400 -0.009 0.000 2.234 98 D HA -0.117 4.523 4.640 -0.000 0.000 0.205 98 D C 2.111 178.406 176.300 -0.010 0.000 0.962 98 D CA 0.710 54.707 54.000 -0.006 0.000 0.855 98 D CB -0.064 40.734 40.800 -0.003 0.000 0.951 98 D HN 0.487 nan 8.370 nan 0.000 0.500 99 Q N 0.244 120.036 119.800 -0.012 0.000 2.561 99 Q HA -0.044 4.296 4.340 -0.000 0.000 0.217 99 Q C 1.496 177.484 176.000 -0.020 0.000 0.980 99 Q CA 0.373 56.168 55.803 -0.014 0.000 0.927 99 Q CB 0.468 29.198 28.738 -0.014 0.000 0.980 99 Q HN 0.147 nan 8.270 nan 0.000 0.525 100 V N -0.999 118.902 119.914 -0.022 0.000 3.604 100 V HA 0.002 4.122 4.120 -0.000 0.000 0.277 100 V C 1.330 177.410 176.094 -0.024 0.000 1.399 100 V CA 0.387 62.672 62.300 -0.026 0.000 1.034 100 V CB 0.370 32.176 31.823 -0.027 0.000 0.824 100 V HN 0.139 nan 8.190 nan 0.000 0.439 101 K N 0.124 120.514 120.400 -0.016 0.000 2.243 101 K HA 0.028 4.348 4.320 -0.000 0.000 0.201 101 K C 2.017 178.609 176.600 -0.014 0.000 1.051 101 K CA 0.747 57.028 56.287 -0.010 0.000 0.970 101 K CB 0.110 32.610 32.500 -0.000 0.000 0.755 101 K HN 0.501 nan 8.250 nan 0.000 0.465 102 Q N 0.661 120.450 119.800 -0.018 0.000 2.061 102 Q HA 0.035 4.375 4.340 -0.000 0.000 0.195 102 Q C 2.036 178.008 176.000 -0.046 0.000 0.967 102 Q CA 0.926 56.716 55.803 -0.022 0.000 0.829 102 Q CB -0.000 28.729 28.738 -0.014 0.000 0.900 102 Q HN 0.256 nan 8.270 nan 0.000 0.450 103 I N 1.041 121.583 120.570 -0.046 0.000 2.657 103 I HA -0.207 3.963 4.170 -0.000 0.000 0.261 103 I C 1.748 177.807 176.117 -0.098 0.000 1.212 103 I CA 0.698 61.962 61.300 -0.060 0.000 1.453 103 I CB -0.231 37.743 38.000 -0.044 0.000 1.092 103 I HN 0.106 nan 8.210 nan 0.000 0.452 104 A N -0.001 122.758 122.820 -0.100 0.000 2.379 104 A HA 0.100 4.420 4.320 -0.000 0.000 0.236 104 A C 1.618 179.031 177.584 -0.284 0.000 1.272 104 A CA 0.127 52.079 52.037 -0.143 0.000 0.886 104 A CB -0.259 18.703 19.000 -0.065 0.000 0.962 104 A HN 0.412 nan 8.150 nan 0.000 0.504 105 E N -1.156 118.885 120.200 -0.266 0.000 2.539 105 E HA 0.029 4.379 4.350 -0.000 0.000 0.215 105 E C 1.467 177.875 176.600 -0.321 0.000 0.965 105 E CA 0.060 56.292 56.400 -0.280 0.000 1.019 105 E CB 0.310 30.009 29.700 -0.000 0.000 1.059 105 E HN 0.682 nan 8.360 nan 0.000 0.496 106 Q N 0.733 120.377 119.800 -0.260 0.000 2.287 106 Q HA 0.120 4.460 4.340 -0.000 0.000 0.201 106 Q C 0.774 176.681 176.000 -0.156 0.000 0.946 106 Q CA 0.535 56.255 55.803 -0.139 0.000 0.868 106 Q CB 0.304 28.995 28.738 -0.078 0.000 0.967 106 Q HN -0.066 nan 8.270 nan 0.000 0.516 107 K N 1.241 121.521 120.400 -0.200 0.000 3.226 107 K HA 0.084 4.404 4.320 -0.000 0.000 0.268 107 K C 0.463 176.987 176.600 -0.127 0.000 1.217 107 K CA -0.123 56.088 56.287 -0.126 0.000 1.242 107 K CB 0.167 32.614 32.500 -0.089 0.000 1.389 107 K HN 0.241 nan 8.250 nan 0.000 0.406 108 H N 0.872 119.933 119.070 -0.015 0.000 2.389 108 H HA -0.057 4.499 4.556 -0.000 0.000 0.299 108 H C -0.670 174.639 175.328 -0.031 0.000 1.081 108 H CA 1.074 57.108 56.048 -0.022 0.000 1.345 108 H CB -0.650 29.099 29.762 -0.022 0.000 1.393 108 H HN 0.381 nan 8.280 nan 0.000 0.520 109 P HA -0.033 nan 4.420 nan 0.000 0.220 109 P C 1.064 178.369 177.300 0.009 0.000 1.154 109 P CA 0.896 64.015 63.100 0.031 0.000 0.830 109 P CB 0.315 32.029 31.700 0.024 0.000 0.803 110 D N 0.330 120.732 120.400 0.003 0.000 2.182 110 D HA -0.036 4.604 4.640 -0.000 0.000 0.201 110 D C 0.990 177.287 176.300 -0.005 0.000 0.986 110 D CA 0.870 54.867 54.000 -0.006 0.000 0.847 110 D CB 0.073 40.864 40.800 -0.015 0.000 0.942 110 D HN 0.271 nan 8.370 nan 0.000 0.467 111 L N 0.965 122.187 121.223 -0.002 0.000 2.322 111 L HA 0.268 4.608 4.340 -0.000 0.000 0.279 111 L C 1.532 178.404 176.870 0.004 0.000 1.036 111 L CA -0.574 54.269 54.840 0.005 0.000 0.807 111 L CB 1.988 44.051 42.059 0.006 0.000 1.226 111 L HN -0.209 nan 8.230 nan 0.000 0.433 112 L N 0.757 121.987 121.223 0.011 0.000 2.313 112 L HA -0.010 4.330 4.340 -0.000 0.000 0.214 112 L C 1.575 178.451 176.870 0.009 0.000 1.119 112 L CA 0.038 54.878 54.840 0.000 0.000 0.809 112 L CB -0.419 41.662 42.059 0.036 0.000 0.933 112 L HN 0.814 nan 8.230 nan 0.000 0.449 113 S N -0.903 114.843 115.700 0.077 0.000 2.564 113 S HA -0.118 4.352 4.470 -0.000 0.000 0.263 113 S C 0.561 175.242 174.600 0.135 0.000 1.378 113 S CA 0.314 58.622 58.200 0.180 0.000 0.996 113 S CB 0.183 63.462 63.200 0.130 0.000 0.881 113 S HN 0.145 nan 8.310 nan 0.000 0.555 114 Y N -0.310 120.004 120.300 0.023 0.000 2.609 114 Y HA 0.353 4.903 4.550 -0.000 0.000 0.281 114 Y C 0.747 176.659 175.900 0.020 0.000 1.132 114 Y CA -0.164 57.946 58.100 0.018 0.000 1.264 114 Y CB -0.016 38.449 38.460 0.009 0.000 1.325 114 Y HN 0.553 nan 8.280 nan 0.000 0.514 115 D N 0.042 120.561 120.400 0.199 0.000 2.272 115 D HA 0.278 4.918 4.640 -0.000 0.000 0.247 115 D C 1.113 177.473 176.300 0.101 0.000 0.990 115 D CA -0.335 53.734 54.000 0.116 0.000 0.931 115 D CB 2.144 42.995 40.800 0.085 0.000 1.195 115 D HN 0.001 nan 8.370 nan 0.000 0.477 116 L N 0.351 121.627 121.223 0.087 0.000 2.191 116 L HA -0.154 4.186 4.340 -0.000 0.000 0.212 116 L C 2.283 179.190 176.870 0.061 0.000 1.103 116 L CA 1.006 55.901 54.840 0.091 0.000 0.769 116 L CB -0.590 41.522 42.059 0.088 0.000 0.908 116 L HN 0.391 nan 8.230 nan 0.000 0.438 117 T N -0.183 114.401 114.554 0.050 0.000 2.684 117 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 117 T C 1.719 176.439 174.700 0.032 0.000 1.036 117 T CA 1.675 63.796 62.100 0.034 0.000 1.148 117 T CB -0.245 68.639 68.868 0.028 0.000 0.863 117 T HN 0.394 nan 8.240 nan 0.000 0.436 118 N N 1.476 120.203 118.700 0.045 0.000 2.171 118 N HA 0.037 4.777 4.740 -0.000 0.000 0.184 118 N C 2.301 177.834 175.510 0.039 0.000 1.021 118 N CA 1.132 54.207 53.050 0.043 0.000 0.854 118 N CB -0.570 37.954 38.487 0.062 0.000 0.994 118 N HN 0.387 nan 8.380 nan 0.000 0.426 119 A N 1.478 124.328 122.820 0.050 0.000 1.997 119 A HA -0.151 4.169 4.320 -0.000 0.000 0.221 119 A C 2.398 179.985 177.584 0.004 0.000 1.172 119 A CA 2.131 54.187 52.037 0.031 0.000 0.645 119 A CB -0.720 18.306 19.000 0.043 0.000 0.813 119 A HN 0.374 nan 8.150 nan 0.000 0.454 120 A N -0.181 122.643 122.820 0.007 0.000 1.855 120 A HA -0.122 4.198 4.320 -0.000 0.000 0.215 120 A C 2.047 179.627 177.584 -0.006 0.000 1.191 120 A CA 1.664 53.699 52.037 -0.005 0.000 0.613 120 A CB -0.480 18.520 19.000 -0.000 0.000 0.829 120 A HN 0.561 nan 8.150 nan 0.000 0.442 121 K N 0.136 120.538 120.400 0.002 0.000 2.059 121 K HA -0.251 4.069 4.320 -0.000 0.000 0.212 121 K C 1.906 178.505 176.600 -0.002 0.000 1.050 121 K CA 1.944 58.232 56.287 0.001 0.000 0.927 121 K CB -0.338 32.167 32.500 0.008 0.000 0.714 121 K HN 0.668 nan 8.250 nan 0.000 0.447 122 E N 0.616 120.817 120.200 0.002 0.000 2.023 122 E HA -0.188 4.162 4.350 -0.000 0.000 0.196 122 E C 2.170 178.764 176.600 -0.010 0.000 1.003 122 E CA 1.637 58.037 56.400 -0.001 0.000 0.809 122 E CB -0.283 29.419 29.700 0.002 0.000 0.755 122 E HN 0.050 nan 8.360 nan 0.000 0.449 123 V N 1.498 121.402 119.914 -0.017 0.000 2.324 123 V HA -0.230 3.890 4.120 -0.000 0.000 0.250 123 V C 2.206 178.285 176.094 -0.024 0.000 1.060 123 V CA 1.571 63.857 62.300 -0.024 0.000 1.042 123 V CB -0.551 31.253 31.823 -0.032 0.000 0.650 123 V HN 0.140 nan 8.190 nan 0.000 0.450 124 V N 0.978 120.879 119.914 -0.023 0.000 3.559 124 V HA 0.041 4.161 4.120 -0.000 0.000 0.272 124 V C 1.955 178.035 176.094 -0.023 0.000 1.235 124 V CA 1.419 63.703 62.300 -0.028 0.000 1.192 124 V CB -1.089 30.718 31.823 -0.027 0.000 0.930 124 V HN 0.581 nan 8.190 nan 0.000 0.492 125 G N -0.534 108.256 108.800 -0.017 0.000 3.159 125 G HA2 0.044 4.004 3.960 -0.000 0.000 0.232 125 G HA3 0.044 4.004 3.960 -0.000 0.000 0.232 125 G C 1.011 175.904 174.900 -0.011 0.000 1.116 125 G CA 0.508 45.601 45.100 -0.012 0.000 0.767 125 G HN 0.484 nan 8.290 nan 0.000 0.547 126 T N -0.234 114.310 114.554 -0.016 0.000 3.182 126 T HA 0.152 4.502 4.350 -0.000 0.000 0.277 126 T C 1.397 176.084 174.700 -0.022 0.000 1.013 126 T CA -0.138 61.953 62.100 -0.015 0.000 0.900 126 T CB 0.161 69.021 68.868 -0.014 0.000 1.098 126 T HN 0.291 nan 8.240 nan 0.000 0.543 127 C N 0.584 119.865 119.300 -0.031 0.000 2.463 127 C HA 0.095 4.555 4.460 -0.000 0.000 0.322 127 C C 2.680 177.637 174.990 -0.055 0.000 1.556 127 C CA 0.064 59.051 59.018 -0.051 0.000 2.225 127 C CB -0.738 26.961 27.740 -0.068 0.000 1.995 127 C HN 0.401 nan 8.230 nan 0.000 0.678 128 T N 2.385 116.906 114.554 -0.054 0.000 3.026 128 T HA -0.114 4.236 4.350 -0.000 0.000 0.271 128 T C 1.311 176.024 174.700 0.022 0.000 1.149 128 T CA 1.642 63.720 62.100 -0.037 0.000 1.088 128 T CB -0.459 68.396 68.868 -0.021 0.000 0.857 128 T HN 0.707 nan 8.240 nan 0.000 0.551 129 S N 0.014 115.720 115.700 0.010 0.000 2.573 129 S HA 0.441 4.911 4.470 -0.000 0.000 0.244 129 S C 0.963 175.575 174.600 0.021 0.000 0.984 129 S CA -0.451 57.763 58.200 0.023 0.000 1.001 129 S CB -0.219 62.988 63.200 0.012 0.000 0.788 129 S HN 0.448 nan 8.310 nan 0.000 0.456 130 L N -1.008 120.228 121.223 0.022 0.000 3.337 130 L HA 0.458 4.798 4.340 -0.000 0.000 0.313 130 L C 1.269 178.161 176.870 0.036 0.000 1.071 130 L CA 0.135 54.984 54.840 0.014 0.000 1.192 130 L CB 0.131 42.181 42.059 -0.016 0.000 1.895 130 L HN 0.464 nan 8.230 nan 0.000 0.596 131 G N 1.142 109.970 108.800 0.047 0.000 2.145 131 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.145 131 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.145 131 G C 0.037 174.821 174.900 -0.194 0.000 1.017 131 G CA -0.148 45.027 45.100 0.125 0.000 0.682 131 G HN -0.002 nan 8.290 nan 0.000 0.504 132 V N 2.762 122.544 119.914 -0.220 0.000 2.052 132 V HA 0.226 4.346 4.120 -0.000 0.000 0.281 132 V C 1.469 177.364 176.094 -0.331 0.000 1.668 132 V CA 0.557 62.711 62.300 -0.243 0.000 1.621 132 V CB -0.752 30.982 31.823 -0.149 0.000 1.488 132 V HN 0.445 nan 8.190 nan 0.000 0.513 133 T N 3.273 117.498 114.554 -0.548 0.000 2.898 133 T HA 0.167 4.517 4.350 -0.000 0.000 0.331 133 T C 0.152 174.679 174.700 -0.288 0.000 1.085 133 T CA 0.785 62.540 62.100 -0.575 0.000 1.129 133 T CB 0.568 69.040 68.868 -0.661 0.000 1.054 133 T HN 0.325 nan 8.240 nan 0.000 0.540 134 I N 1.616 122.055 120.570 -0.217 0.000 2.797 134 I HA 0.618 4.788 4.170 -0.000 0.000 0.307 134 I C 0.119 176.182 176.117 -0.090 0.000 1.033 134 I CA -0.919 60.305 61.300 -0.127 0.000 1.071 134 I CB 2.168 40.109 38.000 -0.098 0.000 1.255 134 I HN 0.839 nan 8.210 nan 0.000 0.445 135 E N 0.000 120.164 120.200 -0.060 0.000 2.725 135 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 135 E CA 0.000 56.377 56.400 -0.038 0.000 0.976 135 E CB 0.000 29.680 29.700 -0.033 0.000 0.812 135 E HN 0.000 nan 8.360 nan 0.000 0.440