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 3izb_1_R DATA FIRST_RESID 49 DATA SEQUENCE MTSKPAGFMK KLRAAKLAAP ENEKPAPVRT HMRNMIIVPE MIGSVVGIYN DATA SEQUENCE GKAFNQVEIR PEMLGHYLGE FSITYTPVRH GRAGATTS 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 49 M HA 0.000 nan 4.480 nan 0.000 0.227 49 M C 0.000 176.304 176.300 0.007 0.000 1.140 49 M CA 0.000 55.306 55.300 0.010 0.000 0.988 49 M CB 0.000 32.606 32.600 0.011 0.000 1.302 50 T N 0.857 115.415 114.554 0.007 0.000 2.918 50 T HA 0.785 5.135 4.350 0.000 0.000 0.286 50 T C -1.027 173.676 174.700 0.004 0.000 1.026 50 T CA -0.173 61.931 62.100 0.006 0.000 1.031 50 T CB 2.009 70.882 68.868 0.009 0.000 1.046 50 T HN 0.403 nan 8.240 nan 0.000 0.479 51 S N 1.236 116.937 115.700 0.002 0.000 2.568 51 S HA 0.805 5.275 4.470 0.000 0.000 0.293 51 S C -1.750 172.852 174.600 0.003 0.000 1.089 51 S CA -0.837 57.362 58.200 -0.002 0.000 0.945 51 S CB 0.826 64.020 63.200 -0.010 0.000 1.077 51 S HN 0.852 nan 8.310 nan 0.000 0.485 52 K N 2.350 122.752 120.400 0.003 0.000 2.468 52 K HA 0.678 4.998 4.320 0.000 0.000 0.252 52 K C -2.896 173.708 176.600 0.007 0.000 0.932 52 K CA -1.700 54.592 56.287 0.009 0.000 0.794 52 K CB -0.010 32.501 32.500 0.018 0.000 1.241 52 K HN 0.359 nan 8.250 nan 0.000 0.428 53 P HA 0.210 nan 4.420 nan 0.000 0.269 53 P C -0.642 176.669 177.300 0.018 0.000 1.200 53 P CA 0.270 63.376 63.100 0.011 0.000 0.779 53 P CB 0.155 31.863 31.700 0.014 0.000 0.841 54 A N -0.572 122.260 122.820 0.019 0.000 2.435 54 A HA 0.468 4.788 4.320 0.000 0.000 0.686 54 A C -0.197 177.401 177.584 0.023 0.000 0.138 54 A CA -0.200 51.857 52.037 0.033 0.000 0.024 54 A CB -1.584 17.449 19.000 0.055 0.000 3.974 54 A HN 1.218 nan 8.150 nan 0.000 0.548 55 G N 0.290 109.107 108.800 0.029 0.000 2.732 55 G HA2 0.893 4.853 3.960 0.000 0.000 0.296 55 G HA3 0.893 4.853 3.960 0.000 0.000 0.296 55 G C -0.735 174.182 174.900 0.028 0.000 1.448 55 G CA 0.106 45.180 45.100 -0.042 0.000 0.911 55 G HN 2.017 nan 8.290 nan 0.000 0.528 56 F N 0.427 120.372 119.950 -0.008 0.000 2.411 56 F HA 0.942 5.469 4.527 0.000 0.000 0.324 56 F C 0.146 175.938 175.800 -0.014 0.000 1.086 56 F CA -1.147 56.847 58.000 -0.010 0.000 1.028 56 F CB 1.183 40.175 39.000 -0.012 0.000 1.284 56 F HN 0.462 nan 8.300 nan 0.000 0.501 57 M N 0.374 120.105 119.600 0.218 0.000 3.167 57 M HA 0.273 4.753 4.480 0.000 0.000 0.501 57 M C -1.813 174.544 176.300 0.095 0.000 2.061 57 M CA -0.758 54.595 55.300 0.087 0.000 0.772 57 M CB 1.273 33.890 32.600 0.027 0.000 3.604 57 M HN 0.730 nan 8.290 nan 0.000 0.486 58 K N 1.328 121.744 120.400 0.026 0.000 2.640 58 K HA 0.342 4.662 4.320 0.000 0.000 0.245 58 K C -0.518 176.071 176.600 -0.019 0.000 0.962 58 K CA -0.217 56.073 56.287 0.005 0.000 0.896 58 K CB 0.840 33.327 32.500 -0.022 0.000 1.147 58 K HN 0.453 nan 8.250 nan 0.000 0.445 59 K N 3.193 123.590 120.400 -0.004 0.000 3.077 59 K HA -0.177 4.143 4.320 0.000 0.000 0.264 59 K C -1.808 174.782 176.600 -0.017 0.000 1.008 59 K CA 0.829 57.110 56.287 -0.010 0.000 0.740 59 K CB -1.386 31.103 32.500 -0.018 0.000 1.273 59 K HN 0.614 nan 8.250 nan 0.000 0.477 60 L N 0.519 121.740 121.223 -0.003 0.000 2.504 60 L HA 0.694 5.034 4.340 0.000 0.000 0.265 60 L C -1.114 175.776 176.870 0.033 0.000 0.975 60 L CA -0.594 54.249 54.840 0.006 0.000 0.864 60 L CB 1.214 43.261 42.059 -0.021 0.000 1.212 60 L HN 0.492 nan 8.230 nan 0.000 0.416 61 R N 3.576 124.097 120.500 0.036 0.000 3.791 61 R HA 0.606 4.947 4.340 0.000 0.000 0.261 61 R C -1.706 174.611 176.300 0.029 0.000 0.979 61 R CA 0.280 56.402 56.100 0.036 0.000 1.020 61 R CB 1.449 31.768 30.300 0.033 0.000 1.256 61 R HN 1.001 nan 8.270 nan 0.000 0.563 62 A N 1.042 123.880 122.820 0.029 0.000 2.908 62 A HA 0.615 4.935 4.320 0.000 0.000 0.272 62 A C -1.309 176.289 177.584 0.023 0.000 1.010 62 A CA -0.215 51.837 52.037 0.024 0.000 0.545 62 A CB -0.881 18.132 19.000 0.021 0.000 1.617 62 A HN 1.062 nan 8.150 nan 0.000 0.770 63 A N -0.204 122.628 122.820 0.020 0.000 2.245 63 A HA 0.681 5.001 4.320 0.000 0.000 0.279 63 A C 0.445 178.042 177.584 0.020 0.000 1.290 63 A CA 1.653 53.700 52.037 0.018 0.000 0.819 63 A CB -0.220 18.789 19.000 0.015 0.000 1.173 63 A HN 2.250 nan 8.150 nan 0.000 0.508 64 K N -3.297 117.114 120.400 0.017 0.000 3.533 64 K HA 0.304 4.624 4.320 0.000 0.000 0.377 64 K C -0.551 176.056 176.600 0.011 0.000 1.081 64 K CA -0.717 55.579 56.287 0.016 0.000 0.823 64 K CB -0.311 32.199 32.500 0.017 0.000 1.496 64 K HN 0.322 nan 8.250 nan 0.000 0.480 65 L N -0.587 120.641 121.223 0.009 0.000 2.226 65 L HA 0.326 4.666 4.340 0.000 0.000 0.218 65 L C 1.461 178.333 176.870 0.003 0.000 1.162 65 L CA 1.188 56.031 54.840 0.005 0.000 2.417 65 L CB -0.475 41.586 42.059 0.004 0.000 2.139 65 L HN 1.019 nan 8.230 nan 0.000 1.037 66 A N -2.432 120.387 122.820 -0.001 0.000 1.902 66 A HA 0.259 4.579 4.320 0.000 0.000 0.171 66 A C 1.592 179.171 177.584 -0.009 0.000 2.094 66 A CA 0.580 52.615 52.037 -0.003 0.000 1.626 66 A CB -1.312 17.687 19.000 -0.001 0.000 1.568 66 A HN 0.371 nan 8.150 nan 0.000 0.280 67 A N 1.177 123.991 122.820 -0.009 0.000 1.877 67 A HA 0.080 4.400 4.320 0.000 0.000 0.216 67 A C 0.389 177.961 177.584 -0.020 0.000 1.186 67 A CA 2.265 54.295 52.037 -0.012 0.000 0.620 67 A CB -1.379 17.616 19.000 -0.009 0.000 0.822 67 A HN 0.487 nan 8.150 nan 0.000 0.443 68 P HA -0.066 nan 4.420 nan 0.000 0.222 68 P C 1.126 178.388 177.300 -0.063 0.000 1.153 68 P CA 1.451 64.521 63.100 -0.050 0.000 0.798 68 P CB 0.125 31.784 31.700 -0.068 0.000 0.796 69 E N 0.863 121.035 120.200 -0.047 0.000 2.051 69 E HA -0.170 4.180 4.350 0.000 0.000 0.192 69 E C 2.195 178.775 176.600 -0.033 0.000 0.991 69 E CA 1.219 57.594 56.400 -0.042 0.000 0.799 69 E CB -0.970 28.720 29.700 -0.017 0.000 0.748 69 E HN 0.092 nan 8.360 nan 0.000 0.449 70 N N 0.031 118.718 118.700 -0.022 0.000 2.120 70 N HA -0.188 4.552 4.740 0.000 0.000 0.188 70 N C 1.554 177.054 175.510 -0.017 0.000 1.024 70 N CA 1.355 54.397 53.050 -0.015 0.000 0.852 70 N CB 0.006 38.487 38.487 -0.010 0.000 1.003 70 N HN 0.283 nan 8.380 nan 0.000 0.424 71 E N 0.633 120.819 120.200 -0.022 0.000 2.106 71 E HA -0.185 4.165 4.350 0.000 0.000 0.192 71 E C 2.037 178.625 176.600 -0.021 0.000 0.984 71 E CA 1.121 57.509 56.400 -0.019 0.000 0.806 71 E CB 0.036 29.726 29.700 -0.017 0.000 0.750 71 E HN 0.558 nan 8.360 nan 0.000 0.458 72 K N 0.453 120.831 120.400 -0.037 0.000 2.148 72 K HA -0.066 4.254 4.320 0.000 0.000 0.204 72 K C -0.857 175.735 176.600 -0.014 0.000 1.050 72 K CA 0.881 57.143 56.287 -0.042 0.000 0.942 72 K CB -0.919 31.470 32.500 -0.185 0.000 0.724 72 K HN 0.146 nan 8.250 nan 0.000 0.446 73 P HA -0.007 nan 4.420 nan 0.000 0.229 73 P C 1.180 178.480 177.300 -0.001 0.000 1.160 73 P CA 1.244 64.349 63.100 0.008 0.000 0.777 73 P CB 0.168 31.875 31.700 0.011 0.000 0.814 74 A N 1.644 124.458 122.820 -0.009 0.000 1.908 74 A HA -0.109 4.211 4.320 0.000 0.000 0.218 74 A C -0.111 177.459 177.584 -0.024 0.000 1.181 74 A CA 1.827 53.856 52.037 -0.014 0.000 0.627 74 A CB -2.160 16.831 19.000 -0.015 0.000 0.818 74 A HN 0.218 nan 8.150 nan 0.000 0.445 75 P HA -0.039 nan 4.420 nan 0.000 0.223 75 P C 1.564 178.824 177.300 -0.068 0.000 1.151 75 P CA 0.932 63.984 63.100 -0.081 0.000 0.787 75 P CB -0.208 31.404 31.700 -0.146 0.000 0.788 76 V N 2.248 122.143 119.914 -0.031 0.000 2.261 76 V HA -0.259 3.861 4.120 0.000 0.000 0.246 76 V C 2.898 179.004 176.094 0.020 0.000 1.047 76 V CA 2.343 64.637 62.300 -0.010 0.000 1.015 76 V CB -1.245 30.584 31.823 0.011 0.000 0.642 76 V HN 0.187 nan 8.190 nan 0.000 0.446 77 R N 0.056 120.566 120.500 0.018 0.000 2.075 77 R HA -0.145 4.195 4.340 0.000 0.000 0.232 77 R C 2.264 178.589 176.300 0.042 0.000 1.126 77 R CA 2.016 58.133 56.100 0.029 0.000 0.963 77 R CB -1.269 29.042 30.300 0.018 0.000 0.858 77 R HN 0.419 nan 8.270 nan 0.000 0.435 78 T N -0.896 113.677 114.554 0.031 0.000 2.951 78 T HA -0.064 4.286 4.350 0.000 0.000 0.268 78 T C -0.503 174.260 174.700 0.105 0.000 1.073 78 T CA 1.351 63.477 62.100 0.043 0.000 1.134 78 T CB -0.249 68.628 68.868 0.015 0.000 0.884 78 T HN 0.630 nan 8.240 nan 0.000 0.479 79 H N -1.626 117.428 119.070 -0.027 0.000 3.087 79 H HA -0.084 4.472 4.556 0.000 0.000 0.185 79 H C -0.803 174.500 175.328 -0.043 0.000 1.097 79 H CA -0.574 55.457 56.048 -0.029 0.000 1.383 79 H CB -0.901 28.848 29.762 -0.022 0.000 1.801 79 H HN 0.205 nan 8.280 nan 0.000 0.338 80 M N 2.149 121.290 119.600 -0.765 0.000 2.250 80 M HA 0.366 4.846 4.480 0.000 0.000 0.325 80 M C 1.108 177.282 176.300 -0.211 0.000 1.084 80 M CA 1.597 56.620 55.300 -0.461 0.000 1.161 80 M CB 0.558 32.878 32.600 -0.466 0.000 1.481 80 M HN 0.641 nan 8.290 nan 0.000 0.449 81 R N 0.693 121.095 120.500 -0.163 0.000 4.167 81 R HA 0.354 4.694 4.340 0.000 0.000 0.251 81 R C -1.202 175.038 176.300 -0.101 0.000 0.942 81 R CA -1.005 55.035 56.100 -0.100 0.000 0.731 81 R CB 0.101 30.352 30.300 -0.082 0.000 1.870 81 R HN 0.688 nan 8.270 nan 0.000 0.379 82 N N 2.437 121.084 118.700 -0.089 0.000 2.371 82 N HA 0.103 4.843 4.740 0.000 0.000 0.243 82 N C 0.210 175.642 175.510 -0.131 0.000 1.287 82 N CA -0.232 52.770 53.050 -0.080 0.000 0.911 82 N CB 0.448 38.902 38.487 -0.054 0.000 1.142 82 N HN 0.582 nan 8.380 nan 0.000 0.451 83 M N -0.814 118.722 119.600 -0.107 0.000 2.232 83 M HA 0.306 4.786 4.480 0.000 0.000 0.321 83 M C -0.611 175.634 176.300 -0.092 0.000 1.101 83 M CA 0.055 55.275 55.300 -0.134 0.000 1.181 83 M CB 0.399 32.958 32.600 -0.069 0.000 1.432 83 M HN 0.280 nan 8.290 nan 0.000 0.457 84 I N 3.383 123.921 120.570 -0.054 0.000 2.389 84 I HA 0.367 4.537 4.170 0.000 0.000 0.288 84 I C -0.502 175.641 176.117 0.044 0.000 0.999 84 I CA -0.695 60.610 61.300 0.008 0.000 1.129 84 I CB 1.559 39.594 38.000 0.059 0.000 1.288 84 I HN 0.852 nan 8.210 nan 0.000 0.444 85 I N 7.808 128.389 120.570 0.017 0.000 2.241 85 I HA 0.238 4.409 4.170 0.000 0.000 0.294 85 I C -0.799 175.326 176.117 0.014 0.000 1.145 85 I CA -0.131 61.177 61.300 0.013 0.000 1.261 85 I CB 0.469 38.469 38.000 0.000 0.000 1.475 85 I HN 0.293 nan 8.210 nan 0.000 0.533 86 V N 8.817 128.744 119.914 0.021 0.000 2.444 86 V HA 0.500 4.620 4.120 0.000 0.000 0.294 86 V C -2.006 174.090 176.094 0.005 0.000 1.022 86 V CA -1.602 60.702 62.300 0.006 0.000 0.850 86 V CB 2.116 33.936 31.823 -0.005 0.000 0.992 86 V HN 0.501 nan 8.190 nan 0.000 0.426 87 P HA 0.070 nan 4.420 nan 0.000 0.225 87 P C 0.017 177.318 177.300 0.003 0.000 1.156 87 P CA 0.307 63.412 63.100 0.008 0.000 0.787 87 P CB 0.247 31.952 31.700 0.009 0.000 0.802 88 E N 0.909 121.103 120.200 -0.010 0.000 2.292 88 E HA -0.019 4.331 4.350 0.000 0.000 0.265 88 E C 1.434 178.012 176.600 -0.036 0.000 1.093 88 E CA 0.051 56.442 56.400 -0.016 0.000 0.922 88 E CB 0.077 29.763 29.700 -0.024 0.000 1.001 88 E HN 0.119 nan 8.360 nan 0.000 0.444 89 M N 3.826 123.422 119.600 -0.006 0.000 2.349 89 M HA -0.007 4.473 4.480 0.000 0.000 0.266 89 M C 1.673 177.931 176.300 -0.070 0.000 1.076 89 M CA 1.273 56.564 55.300 -0.015 0.000 1.126 89 M CB -0.615 32.046 32.600 0.101 0.000 1.392 89 M HN 0.555 nan 8.290 nan 0.000 0.440 90 I N 1.602 122.178 120.570 0.009 0.000 2.335 90 I HA -0.091 4.079 4.170 0.000 0.000 0.251 90 I C 1.089 177.227 176.117 0.035 0.000 1.129 90 I CA 0.758 62.099 61.300 0.069 0.000 1.402 90 I CB -0.312 37.715 38.000 0.044 0.000 1.069 90 I HN 0.415 nan 8.210 nan 0.000 0.424 91 G N 1.284 110.034 108.800 -0.084 0.000 2.367 91 G HA2 0.236 4.196 3.960 0.000 0.000 0.280 91 G HA3 0.236 4.196 3.960 0.000 0.000 0.280 91 G C 0.131 174.925 174.900 -0.176 0.000 1.175 91 G CA 0.052 45.099 45.100 -0.088 0.000 1.001 91 G HN 0.434 nan 8.290 nan 0.000 0.437 92 S N 1.594 117.297 115.700 0.004 0.000 2.572 92 S HA 0.218 4.688 4.470 0.000 0.000 0.279 92 S C 0.535 175.134 174.600 -0.000 0.000 1.341 92 S CA -0.765 57.458 58.200 0.039 0.000 1.043 92 S CB 1.806 65.080 63.200 0.124 0.000 0.887 92 S HN 0.722 nan 8.310 nan 0.000 0.516 93 V N 3.008 122.888 119.914 -0.056 0.000 2.775 93 V HA 0.526 4.647 4.120 0.000 0.000 0.299 93 V C -0.362 175.655 176.094 -0.128 0.000 1.062 93 V CA 0.000 62.239 62.300 -0.102 0.000 1.063 93 V CB 1.077 32.763 31.823 -0.229 0.000 0.994 93 V HN 0.848 nan 8.190 nan 0.000 0.483 94 V N 5.180 124.919 119.914 -0.293 0.000 2.925 94 V HA 0.489 4.609 4.120 0.000 0.000 0.311 94 V C 1.062 176.943 176.094 -0.355 0.000 1.104 94 V CA 0.142 62.320 62.300 -0.204 0.000 0.954 94 V CB 1.689 33.494 31.823 -0.031 0.000 1.022 94 V HN 0.882 nan 8.190 nan 0.000 0.427 95 G N 1.364 110.043 108.800 -0.203 0.000 2.448 95 G HA2 -0.172 3.788 3.960 0.000 0.000 0.219 95 G HA3 -0.172 3.788 3.960 0.000 0.000 0.219 95 G C 1.281 176.055 174.900 -0.209 0.000 1.127 95 G CA 1.138 46.126 45.100 -0.186 0.000 0.766 95 G HN 0.709 nan 8.290 nan 0.000 0.552 96 I N 0.340 120.836 120.570 -0.122 0.000 2.208 96 I HA -0.202 3.968 4.170 0.000 0.000 0.245 96 I C 2.506 178.621 176.117 -0.003 0.000 1.097 96 I CA 1.425 62.705 61.300 -0.033 0.000 1.363 96 I CB -0.005 38.023 38.000 0.048 0.000 1.051 96 I HN 0.490 nan 8.210 nan 0.000 0.413 97 Y N 0.069 120.287 120.300 -0.138 0.000 2.583 97 Y HA 0.138 4.688 4.550 0.000 0.000 0.293 97 Y C 0.981 176.692 175.900 -0.316 0.000 1.157 97 Y CA -0.429 57.598 58.100 -0.121 0.000 1.315 97 Y CB -1.718 36.770 38.460 0.045 0.000 1.021 97 Y HN 0.207 nan 8.280 nan 0.000 0.536 98 N N 1.912 120.274 118.700 -0.564 0.000 2.232 98 N HA 0.086 4.826 4.740 0.000 0.000 0.251 98 N C 1.091 176.427 175.510 -0.290 0.000 1.242 98 N CA 1.942 54.462 53.050 -0.882 0.000 0.837 98 N CB 0.091 38.310 38.487 -0.447 0.000 1.079 98 N HN 0.720 nan 8.380 nan 0.000 0.461 99 G N 1.327 110.075 108.800 -0.087 0.000 2.256 99 G HA2 -0.266 3.694 3.960 0.000 0.000 0.272 99 G HA3 -0.266 3.694 3.960 0.000 0.000 0.272 99 G C -0.375 174.534 174.900 0.014 0.000 1.076 99 G CA 0.370 45.515 45.100 0.075 0.000 0.882 99 G HN 0.709 nan 8.290 nan 0.000 0.497 100 K N -0.650 119.743 120.400 -0.012 0.000 2.395 100 K HA 0.759 5.079 4.320 0.000 0.000 0.247 100 K C 0.315 176.563 176.600 -0.586 0.000 0.973 100 K CA -0.386 55.749 56.287 -0.254 0.000 0.828 100 K CB 2.006 34.321 32.500 -0.309 0.000 1.272 100 K HN 0.572 nan 8.250 nan 0.000 0.439 101 A N 2.157 124.518 122.820 -0.765 0.000 2.454 101 A HA 0.527 4.847 4.320 0.000 0.000 0.260 101 A C -0.955 175.959 177.584 -1.116 0.000 1.106 101 A CA 0.337 51.797 52.037 -0.963 0.000 0.780 101 A CB -0.371 18.358 19.000 -0.451 0.000 1.044 101 A HN 0.545 nan 8.150 nan 0.000 0.498 102 F N 0.894 120.644 119.950 -0.333 0.000 2.650 102 F HA 0.547 5.074 4.527 0.000 0.000 0.320 102 F C 0.332 176.059 175.800 -0.121 0.000 1.091 102 F CA -0.642 57.259 58.000 -0.165 0.000 0.962 102 F CB 2.125 41.074 39.000 -0.085 0.000 1.363 102 F HN 0.689 nan 8.300 nan 0.000 0.482 103 N N 0.309 119.111 118.700 0.170 0.000 2.647 103 N HA 0.492 5.232 4.740 0.000 0.000 0.266 103 N C -2.308 173.244 175.510 0.069 0.000 1.373 103 N CA -0.480 52.605 53.050 0.059 0.000 0.807 103 N CB 2.958 41.455 38.487 0.016 0.000 1.513 103 N HN 0.737 nan 8.380 nan 0.000 0.505 104 Q N -0.592 119.222 119.800 0.023 0.000 2.391 104 Q HA 0.476 4.816 4.340 0.000 0.000 0.279 104 Q C -1.525 174.477 176.000 0.002 0.000 1.028 104 Q CA -1.008 54.810 55.803 0.024 0.000 0.836 104 Q CB 1.891 30.654 28.738 0.043 0.000 1.414 104 Q HN 0.239 nan 8.270 nan 0.000 0.397 105 V N -0.663 119.255 119.914 0.008 0.000 2.376 105 V HA 0.315 4.435 4.120 0.000 0.000 0.287 105 V C 0.559 176.661 176.094 0.015 0.000 1.015 105 V CA -0.433 61.870 62.300 0.005 0.000 0.834 105 V CB 0.817 32.642 31.823 0.002 0.000 1.001 105 V HN 1.002 nan 8.190 nan 0.000 0.428 106 E N 4.956 125.168 120.200 0.020 0.000 2.016 106 E HA 0.053 4.403 4.350 0.000 0.000 0.190 106 E C 1.032 177.644 176.600 0.021 0.000 0.985 106 E CA 1.176 57.593 56.400 0.028 0.000 0.802 106 E CB 0.555 30.277 29.700 0.036 0.000 0.762 106 E HN 0.641 nan 8.360 nan 0.000 0.448 107 I N -1.337 119.243 120.570 0.016 0.000 1.539 107 I HA 0.092 4.262 4.170 0.000 0.000 0.335 107 I C 1.283 177.405 176.117 0.009 0.000 0.383 107 I CA -0.181 61.127 61.300 0.013 0.000 3.321 107 I CB 0.114 38.123 38.000 0.015 0.000 1.561 107 I HN -0.067 nan 8.210 nan 0.000 0.548 108 R N 2.664 123.169 120.500 0.009 0.000 2.073 108 R HA 0.121 4.461 4.340 0.000 0.000 0.234 108 R C -1.793 174.508 176.300 0.002 0.000 1.134 108 R CA 1.584 57.687 56.100 0.005 0.000 0.952 108 R CB -1.577 28.727 30.300 0.006 0.000 0.850 108 R HN 0.403 nan 8.270 nan 0.000 0.433 109 P HA 0.248 nan 4.420 nan 0.000 0.287 109 P C -1.246 176.046 177.300 -0.013 0.000 1.290 109 P CA -0.560 62.536 63.100 -0.007 0.000 0.889 109 P CB 1.478 33.175 31.700 -0.005 0.000 1.190 110 E N 0.755 120.941 120.200 -0.024 0.000 2.349 110 E HA 0.422 4.772 4.350 0.000 0.000 0.265 110 E C -0.191 176.364 176.600 -0.073 0.000 1.064 110 E CA -0.321 56.057 56.400 -0.038 0.000 0.886 110 E CB 0.503 30.183 29.700 -0.035 0.000 1.036 110 E HN 0.320 nan 8.360 nan 0.000 0.413 111 M N 2.587 122.114 119.600 -0.121 0.000 2.224 111 M HA 0.203 4.683 4.480 0.000 0.000 0.281 111 M C -1.098 174.998 176.300 -0.340 0.000 1.025 111 M CA -1.028 54.103 55.300 -0.282 0.000 0.954 111 M CB 1.435 33.845 32.600 -0.316 0.000 1.639 111 M HN 0.411 nan 8.290 nan 0.000 0.461 112 L N 3.038 124.065 121.223 -0.328 0.000 2.477 112 L HA 0.336 4.676 4.340 0.000 0.000 0.272 112 L C 1.272 178.076 176.870 -0.110 0.000 1.157 112 L CA 1.020 55.783 54.840 -0.128 0.000 0.889 112 L CB 0.718 42.767 42.059 -0.017 0.000 1.158 112 L HN 0.933 nan 8.230 nan 0.000 0.473 113 G N 2.656 111.466 108.800 0.016 0.000 2.920 113 G HA2 -0.091 3.869 3.960 0.000 0.000 0.208 113 G HA3 -0.091 3.869 3.960 0.000 0.000 0.208 113 G C 0.438 175.343 174.900 0.008 0.000 1.159 113 G CA -0.279 44.863 45.100 0.070 0.000 0.784 113 G HN 0.755 nan 8.290 nan 0.000 0.535 114 H N -0.672 118.390 119.070 -0.013 0.000 3.177 114 H HA -0.048 4.508 4.556 0.000 0.000 0.313 114 H C -0.407 174.836 175.328 -0.141 0.000 0.983 114 H CA 0.415 56.460 56.048 -0.005 0.000 1.358 114 H CB 0.124 29.876 29.762 -0.017 0.000 1.294 114 H HN 0.200 nan 8.280 nan 0.000 0.587 115 Y N 4.209 124.476 120.300 -0.054 0.000 2.336 115 Y HA 0.277 4.827 4.550 0.000 0.000 0.335 115 Y C -0.475 175.462 175.900 0.061 0.000 1.046 115 Y CA -0.402 57.703 58.100 0.007 0.000 1.198 115 Y CB 0.027 38.687 38.460 0.333 0.000 1.182 115 Y HN 0.453 nan 8.280 nan 0.000 0.502 116 L N 3.555 124.902 121.223 0.206 0.000 2.391 116 L HA 0.567 4.907 4.340 0.000 0.000 0.266 116 L C 1.438 178.500 176.870 0.320 0.000 1.035 116 L CA -0.457 54.522 54.840 0.231 0.000 0.877 116 L CB 0.718 42.843 42.059 0.111 0.000 1.504 116 L HN 0.695 nan 8.230 nan 0.000 0.503 117 G N -1.069 107.852 108.800 0.202 0.000 2.408 117 G HA2 -0.113 3.847 3.960 0.000 0.000 0.215 117 G HA3 -0.113 3.847 3.960 0.000 0.000 0.215 117 G C 1.141 176.130 174.900 0.148 0.000 1.156 117 G CA 0.409 45.614 45.100 0.175 0.000 0.793 117 G HN 0.652 nan 8.290 nan 0.000 0.535 118 E N -0.358 119.915 120.200 0.120 0.000 2.076 118 E HA 0.059 4.409 4.350 0.000 0.000 0.190 118 E C 0.568 177.219 176.600 0.084 0.000 0.979 118 E CA -0.035 56.414 56.400 0.083 0.000 0.807 118 E CB -0.168 29.575 29.700 0.072 0.000 0.761 118 E HN 0.357 nan 8.360 nan 0.000 0.454 119 F N 0.731 120.616 119.950 -0.108 0.000 2.541 119 F HA 0.136 4.663 4.527 0.000 0.000 0.347 119 F C 0.935 176.498 175.800 -0.395 0.000 1.242 119 F CA 0.023 57.868 58.000 -0.258 0.000 1.123 119 F CB 0.282 39.086 39.000 -0.326 0.000 1.354 119 F HN -0.127 nan 8.300 nan 0.000 0.621 120 S N 4.216 119.770 115.700 -0.242 0.000 4.198 120 S HA 0.224 4.694 4.470 0.000 0.000 0.202 120 S C 0.328 174.780 174.600 -0.247 0.000 1.124 120 S CA -0.314 57.796 58.200 -0.150 0.000 1.050 120 S CB -0.392 62.833 63.200 0.041 0.000 1.401 120 S HN 0.499 nan 8.310 nan 0.000 0.589 121 I N 2.801 123.250 120.570 -0.202 0.000 2.212 121 I HA 0.359 4.529 4.170 0.000 0.000 0.285 121 I C -0.168 175.820 176.117 -0.215 0.000 1.116 121 I CA 0.589 61.766 61.300 -0.205 0.000 1.644 121 I CB 0.014 37.903 38.000 -0.184 0.000 1.485 121 I HN 0.308 nan 8.210 nan 0.000 0.728 122 T N 3.299 117.667 114.554 -0.309 0.000 2.654 122 T HA 0.379 4.729 4.350 0.000 0.000 0.289 122 T C -1.736 172.838 174.700 -0.209 0.000 1.062 122 T CA -0.378 61.524 62.100 -0.330 0.000 1.041 122 T CB 1.112 69.590 68.868 -0.650 0.000 1.417 122 T HN 0.166 nan 8.240 nan 0.000 0.510 123 Y N 0.030 120.127 120.300 -0.338 0.000 2.485 123 Y HA 0.483 5.033 4.550 0.000 0.000 0.345 123 Y C 1.457 177.189 175.900 -0.281 0.000 0.998 123 Y CA -0.234 57.719 58.100 -0.245 0.000 1.059 123 Y CB 2.272 40.655 38.460 -0.127 0.000 1.234 123 Y HN 0.681 nan 8.280 nan 0.000 0.461 124 T N 4.194 118.487 114.554 -0.436 0.000 2.746 124 T HA -0.023 4.327 4.350 0.000 0.000 0.267 124 T C -0.963 173.778 174.700 0.068 0.000 1.039 124 T CA 1.637 63.631 62.100 -0.175 0.000 1.142 124 T CB -0.752 68.050 68.868 -0.110 0.000 0.866 124 T HN 0.635 nan 8.240 nan 0.000 0.444 125 P HA 0.068 nan 4.420 nan 0.000 0.239 125 P C 1.316 178.699 177.300 0.137 0.000 1.184 125 P CA 0.390 63.544 63.100 0.090 0.000 0.760 125 P CB -0.121 31.613 31.700 0.056 0.000 0.884 126 V N 0.639 120.640 119.914 0.145 0.000 2.283 126 V HA -0.177 3.943 4.120 0.000 0.000 0.243 126 V C 2.932 179.077 176.094 0.086 0.000 1.039 126 V CA 1.867 64.231 62.300 0.107 0.000 1.016 126 V CB -0.969 30.898 31.823 0.072 0.000 0.650 126 V HN 0.130 nan 8.190 nan 0.000 0.449 127 R N 0.242 120.797 120.500 0.091 0.000 2.096 127 R HA -0.143 4.198 4.340 0.000 0.000 0.229 127 R C 2.197 178.434 176.300 -0.105 0.000 1.134 127 R CA 2.222 58.276 56.100 -0.077 0.000 0.917 127 R CB -0.802 29.329 30.300 -0.281 0.000 0.832 127 R HN 0.649 nan 8.270 nan 0.000 0.430 128 H N -2.314 116.793 119.070 0.062 0.000 2.729 128 H HA 0.293 4.849 4.556 0.000 0.000 0.263 128 H C 1.555 176.908 175.328 0.041 0.000 0.961 128 H CA 0.632 56.706 56.048 0.043 0.000 1.217 128 H CB 0.362 30.144 29.762 0.034 0.000 1.447 128 H HN 0.481 nan 8.280 nan 0.000 0.496 129 G N 1.287 110.189 108.800 0.170 0.000 2.448 129 G HA2 -0.211 3.749 3.960 0.000 0.000 0.218 129 G HA3 -0.211 3.749 3.960 0.000 0.000 0.218 129 G C 1.896 176.845 174.900 0.083 0.000 1.135 129 G CA 0.454 45.622 45.100 0.114 0.000 0.784 129 G HN 0.274 nan 8.290 nan 0.000 0.543 130 R N 0.276 120.818 120.500 0.069 0.000 2.075 130 R HA 0.357 4.697 4.340 0.000 0.000 0.220 130 R C 2.720 179.045 176.300 0.040 0.000 1.118 130 R CA 1.417 57.546 56.100 0.050 0.000 0.986 130 R CB -0.487 29.833 30.300 0.034 0.000 0.884 130 R HN 0.140 nan 8.270 nan 0.000 0.439 131 A N 0.641 123.484 122.820 0.039 0.000 1.835 131 A HA 0.063 4.383 4.320 0.000 0.000 0.215 131 A C 1.894 179.500 177.584 0.036 0.000 1.199 131 A CA 1.346 53.403 52.037 0.032 0.000 0.615 131 A CB -1.581 17.437 19.000 0.031 0.000 0.838 131 A HN 0.633 nan 8.150 nan 0.000 0.444 132 G N -0.924 107.905 108.800 0.048 0.000 2.473 132 G HA2 -0.070 3.890 3.960 0.000 0.000 0.307 132 G HA3 -0.070 3.890 3.960 0.000 0.000 0.307 132 G C 0.861 175.782 174.900 0.036 0.000 0.937 132 G CA 0.903 46.030 45.100 0.045 0.000 0.947 132 G HN 1.535 nan 8.290 nan 0.000 0.513 133 A N 0.029 122.870 122.820 0.035 0.000 2.259 133 A HA 0.282 4.602 4.320 0.000 0.000 0.212 133 A C 2.004 179.604 177.584 0.026 0.000 1.178 133 A CA 1.567 53.620 52.037 0.027 0.000 0.734 133 A CB -0.683 18.330 19.000 0.021 0.000 0.774 133 A HN 1.683 nan 8.150 nan 0.000 0.481 134 T N -0.457 114.115 114.554 0.030 0.000 2.836 134 T HA 0.172 4.522 4.350 0.000 0.000 0.206 134 T C 0.185 174.896 174.700 0.020 0.000 0.928 134 T CA 0.924 63.039 62.100 0.026 0.000 3.595 134 T CB -1.264 67.621 68.868 0.027 0.000 0.775 134 T HN 0.426 nan 8.240 nan 0.000 0.297 135 T N 0.318 114.882 114.554 0.017 0.000 2.816 135 T HA 0.567 4.917 4.350 0.000 0.000 0.299 135 T C -0.110 174.598 174.700 0.013 0.000 1.230 135 T CA -0.678 61.430 62.100 0.014 0.000 1.007 135 T CB 1.824 70.699 68.868 0.012 0.000 1.289 135 T HN 0.422 nan 8.240 nan 0.000 0.508 136 S N 0.000 115.707 115.700 0.011 0.000 2.498 136 S HA 0.000 4.470 4.470 0.000 0.000 0.327 136 S CA 0.000 58.206 58.200 0.010 0.000 1.107 136 S CB 0.000 63.205 63.200 0.008 0.000 0.593 136 S HN 0.000 nan 8.310 nan 0.000 0.517