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 3dkz_1_B DATA FIRST_RESID 39 DATA SEQUENCE TDFFGLTIPF XQLLGVVPEH SGNGTARTRL PARADLVNSR GDIHGGTLXS DATA SEQUENCE VLDFTLGAAI RGDTPEVGVA TIDXNTSFXS PGRGDLVIET RCLRRGASIA DATA SEQUENCE FCEGEIRDSA GELVAKATAT FKII 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 39 T HA 0.000 nan 4.350 nan 0.000 0.228 39 T C 0.000 174.454 174.700 -0.410 0.000 1.109 39 T CA 0.000 61.915 62.100 -0.308 0.000 1.349 39 T CB 0.000 68.567 68.868 -0.501 0.000 0.612 40 D N 0.853 120.950 120.400 -0.504 0.000 2.329 40 D HA 0.537 5.177 4.640 -0.000 0.000 0.232 40 D C -1.137 174.833 176.300 -0.549 0.000 1.088 40 D CA -0.386 53.399 54.000 -0.359 0.000 0.835 40 D CB 0.293 40.974 40.800 -0.198 0.000 1.078 40 D HN 0.338 nan 8.370 nan 0.000 0.495 41 F N 4.980 124.921 119.950 -0.014 0.000 2.300 41 F HA 0.283 4.810 4.527 -0.000 0.000 0.364 41 F C 0.129 176.082 175.800 0.256 0.000 1.090 41 F CA -0.881 57.152 58.000 0.055 0.000 1.200 41 F CB 0.115 39.136 39.000 0.036 0.000 1.493 41 F HN 0.298 nan 8.300 nan 0.000 0.518 42 F N 1.127 121.244 119.950 0.279 0.000 3.034 42 F HA -0.217 4.310 4.527 -0.000 0.000 0.286 42 F C 1.349 177.203 175.800 0.089 0.000 0.804 42 F CA 0.854 58.935 58.000 0.135 0.000 1.161 42 F CB -1.581 37.467 39.000 0.080 0.000 1.317 42 F HN 0.731 nan 8.300 nan 0.000 0.453 43 G N -0.507 108.414 108.800 0.203 0.000 2.138 43 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.193 43 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.193 43 G C -0.317 174.672 174.900 0.148 0.000 0.998 43 G CA -0.198 44.984 45.100 0.137 0.000 0.668 43 G HN 0.548 nan 8.290 nan 0.000 0.516 44 L N 0.044 121.392 121.223 0.207 0.000 2.466 44 L HA 0.594 4.934 4.340 -0.000 0.000 0.258 44 L C -0.015 177.008 176.870 0.255 0.000 0.973 44 L CA -0.980 53.986 54.840 0.210 0.000 0.826 44 L CB 2.343 44.546 42.059 0.241 0.000 1.372 44 L HN 0.077 nan 8.230 nan 0.000 0.409 45 T N 3.155 117.825 114.554 0.193 0.000 2.856 45 T HA 0.678 5.028 4.350 -0.000 0.000 0.292 45 T C -0.277 174.542 174.700 0.198 0.000 0.980 45 T CA 0.011 62.237 62.100 0.211 0.000 1.091 45 T CB 0.546 69.488 68.868 0.122 0.000 0.936 45 T HN 0.303 nan 8.240 nan 0.000 0.503 46 I N 4.334 125.027 120.570 0.204 0.000 2.576 46 I HA 0.236 4.406 4.170 -0.000 0.000 0.279 46 I C -2.093 173.997 176.117 -0.045 0.000 1.114 46 I CA -1.992 59.306 61.300 -0.005 0.000 1.076 46 I CB 2.128 39.977 38.000 -0.251 0.000 1.212 46 I HN 0.357 nan 8.210 nan 0.000 0.472 47 P HA -0.189 nan 4.420 nan 0.000 0.216 47 P C 0.616 177.946 177.300 0.049 0.000 1.154 47 P CA 1.330 64.463 63.100 0.055 0.000 0.865 47 P CB 0.163 31.905 31.700 0.069 0.000 0.789 51 L N 1.175 122.309 121.223 -0.149 0.000 2.109 51 L HA 0.050 4.390 4.340 -0.000 0.000 0.207 51 L C 1.564 178.308 176.870 -0.210 0.000 1.086 51 L CA 1.618 56.370 54.840 -0.147 0.000 0.760 51 L CB -0.182 41.796 42.059 -0.134 0.000 0.910 51 L HN 0.310 nan 8.230 nan 0.000 0.437 52 L N 0.448 121.460 121.223 -0.352 0.000 2.478 52 L HA 0.237 4.577 4.340 -0.000 0.000 0.223 52 L C 1.779 178.555 176.870 -0.156 0.000 1.140 52 L CA 1.078 55.736 54.840 -0.303 0.000 0.842 52 L CB -1.101 40.694 42.059 -0.439 0.000 0.953 52 L HN 0.481 nan 8.230 nan 0.000 0.452 53 G N -0.584 108.154 108.800 -0.102 0.000 2.168 53 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.257 53 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.257 53 G C 0.557 175.462 174.900 0.007 0.000 0.997 53 G CA 0.426 45.512 45.100 -0.024 0.000 0.708 53 G HN 0.245 nan 8.290 nan 0.000 0.520 54 V N -0.254 119.654 119.914 -0.009 0.000 2.872 54 V HA 0.441 4.561 4.120 -0.000 0.000 0.307 54 V C 0.670 176.847 176.094 0.139 0.000 1.072 54 V CA 0.302 62.628 62.300 0.043 0.000 1.148 54 V CB 1.563 33.373 31.823 -0.021 0.000 0.954 54 V HN 0.497 nan 8.190 nan 0.000 0.490 55 V N 8.562 128.546 119.914 0.118 0.000 2.407 55 V HA 0.415 4.535 4.120 -0.000 0.000 0.291 55 V C -2.274 173.881 176.094 0.102 0.000 1.018 55 V CA -1.475 60.869 62.300 0.074 0.000 0.842 55 V CB 1.926 33.766 31.823 0.029 0.000 0.996 55 V HN 0.892 nan 8.190 nan 0.000 0.426 56 P HA 0.305 nan 4.420 nan 0.000 0.276 56 P C -0.127 177.125 177.300 -0.081 0.000 1.243 56 P CA 0.020 63.046 63.100 -0.123 0.000 0.768 56 P CB 1.720 33.038 31.700 -0.636 0.000 0.856 57 E N 1.381 121.645 120.200 0.106 0.000 2.306 57 E HA 0.049 4.399 4.350 -0.000 0.000 0.201 57 E C 0.593 177.345 176.600 0.252 0.000 0.874 57 E CA 0.244 56.729 56.400 0.142 0.000 0.972 57 E CB 0.375 30.168 29.700 0.154 0.000 0.957 57 E HN 0.605 nan 8.360 nan 0.000 0.492 58 H N -0.071 119.163 119.070 0.274 0.000 2.990 58 H HA 0.380 4.936 4.556 0.000 0.000 0.336 58 H C -1.743 173.761 175.328 0.293 0.000 1.306 58 H CA -0.265 55.936 56.048 0.255 0.000 1.118 58 H CB 2.149 31.983 29.762 0.120 0.000 1.856 58 H HN 0.056 nan 8.280 nan 0.000 0.538 59 S N 1.010 116.175 115.700 -0.892 0.000 2.602 59 S HA 0.557 5.027 4.470 -0.000 0.000 0.301 59 S C -0.663 173.557 174.600 -0.632 0.000 1.091 59 S CA -0.141 57.695 58.200 -0.608 0.000 0.895 59 S CB 0.964 63.733 63.200 -0.719 0.000 1.090 59 S HN 1.390 nan 8.310 nan 0.000 0.449 60 G N 1.877 110.512 108.800 -0.275 0.000 2.318 60 G HA2 0.405 4.365 3.960 -0.000 0.000 0.302 60 G HA3 0.405 4.365 3.960 -0.000 0.000 0.302 60 G C -0.534 174.386 174.900 0.033 0.000 1.633 60 G CA -0.250 44.778 45.100 -0.121 0.000 0.965 60 G HN 1.566 nan 8.290 nan 0.000 0.698 61 N N -0.734 117.965 118.700 -0.001 0.000 2.780 61 N HA -0.159 4.581 4.740 -0.000 0.000 0.248 61 N C 1.470 176.979 175.510 -0.001 0.000 1.102 61 N CA 2.342 55.399 53.050 0.012 0.000 0.697 61 N CB -1.209 37.305 38.487 0.044 0.000 1.028 61 N HN 2.670 nan 8.380 nan 0.000 0.554 62 G N -1.304 107.475 108.800 -0.034 0.000 2.148 62 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.254 62 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.254 62 G C 0.256 175.126 174.900 -0.051 0.000 0.981 62 G CA 1.569 46.639 45.100 -0.050 0.000 0.670 62 G HN 1.300 nan 8.290 nan 0.000 0.528 63 T N -3.193 111.342 114.554 -0.031 0.000 2.887 63 T HA 1.005 5.355 4.350 -0.000 0.000 0.292 63 T C -0.390 174.288 174.700 -0.037 0.000 1.087 63 T CA 0.142 62.233 62.100 -0.015 0.000 1.009 63 T CB 2.459 71.351 68.868 0.041 0.000 1.203 63 T HN 1.996 nan 8.240 nan 0.000 0.518 64 A N 0.736 123.540 122.820 -0.028 0.000 2.604 64 A HA 0.835 5.155 4.320 -0.000 0.000 0.295 64 A C -1.102 176.527 177.584 0.075 0.000 1.067 64 A CA -0.961 51.037 52.037 -0.066 0.000 0.683 64 A CB 1.700 20.452 19.000 -0.413 0.000 1.281 64 A HN 0.930 nan 8.150 nan 0.000 0.407 65 R N 0.771 121.400 120.500 0.214 0.000 2.574 65 R HA 0.697 5.037 4.340 -0.000 0.000 0.288 65 R C -1.372 175.110 176.300 0.304 0.000 1.004 65 R CA -0.113 56.117 56.100 0.216 0.000 0.895 65 R CB 2.237 32.648 30.300 0.185 0.000 1.191 65 R HN 0.815 nan 8.270 nan 0.000 0.444 66 T N 2.005 116.711 114.554 0.254 0.000 2.916 66 T HA 0.523 4.873 4.350 -0.000 0.000 0.292 66 T C -1.283 173.533 174.700 0.192 0.000 1.055 66 T CA -0.632 61.644 62.100 0.293 0.000 1.009 66 T CB 1.330 70.448 68.868 0.417 0.000 1.118 66 T HN 0.556 nan 8.240 nan 0.000 0.497 67 R N 2.524 123.123 120.500 0.165 0.000 2.575 67 R HA 0.654 4.994 4.340 -0.000 0.000 0.293 67 R C -1.844 174.513 176.300 0.095 0.000 0.983 67 R CA -0.770 55.396 56.100 0.110 0.000 0.887 67 R CB 1.152 31.501 30.300 0.082 0.000 1.184 67 R HN 0.401 nan 8.270 nan 0.000 0.445 68 L N 6.724 127.993 121.223 0.076 0.000 2.295 68 L HA 0.561 4.901 4.340 -0.000 0.000 0.281 68 L C -2.553 174.340 176.870 0.038 0.000 1.018 68 L CA -2.193 52.679 54.840 0.054 0.000 0.841 68 L CB 1.455 43.547 42.059 0.056 0.000 1.218 68 L HN 0.544 nan 8.230 nan 0.000 0.424 69 P HA 0.272 nan 4.420 nan 0.000 0.274 69 P C -1.023 176.285 177.300 0.014 0.000 1.231 69 P CA -0.301 62.810 63.100 0.018 0.000 0.790 69 P CB 0.784 32.490 31.700 0.011 0.000 0.951 70 A N 3.223 126.052 122.820 0.014 0.000 2.388 70 A HA 0.543 4.863 4.320 -0.000 0.000 0.257 70 A C 0.131 177.719 177.584 0.007 0.000 1.095 70 A CA 0.101 52.146 52.037 0.013 0.000 0.791 70 A CB -0.121 18.888 19.000 0.015 0.000 1.029 70 A HN 0.562 nan 8.150 nan 0.000 0.489 71 R N 1.212 121.715 120.500 0.005 0.000 2.566 71 R HA 0.484 4.824 4.340 -0.000 0.000 0.271 71 R C 0.487 176.789 176.300 0.004 0.000 1.071 71 R CA 0.029 56.129 56.100 0.001 0.000 0.915 71 R CB 1.601 31.896 30.300 -0.008 0.000 1.228 71 R HN 0.832 nan 8.270 nan 0.000 0.449 72 A N 1.970 124.793 122.820 0.004 0.000 2.172 72 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 72 A C 1.242 178.830 177.584 0.008 0.000 1.154 72 A CA 1.374 53.415 52.037 0.008 0.000 0.701 72 A CB -0.203 18.800 19.000 0.006 0.000 0.789 72 A HN 0.773 nan 8.150 nan 0.000 0.465 73 D N 0.167 120.568 120.400 0.001 0.000 2.144 73 D HA -0.061 4.579 4.640 -0.000 0.000 0.200 73 D C 1.452 177.752 176.300 -0.001 0.000 0.978 73 D CA 0.946 54.944 54.000 -0.003 0.000 0.833 73 D CB -0.093 40.700 40.800 -0.013 0.000 0.961 73 D HN 0.470 nan 8.370 nan 0.000 0.470 74 L N 0.322 121.546 121.223 0.002 0.000 2.645 74 L HA 0.136 4.476 4.340 -0.000 0.000 0.234 74 L C 0.562 177.464 176.870 0.053 0.000 1.165 74 L CA -0.304 54.544 54.840 0.013 0.000 0.944 74 L CB 0.268 42.328 42.059 0.002 0.000 1.149 74 L HN -0.208 nan 8.230 nan 0.000 0.446 75 V N 0.178 120.122 119.914 0.051 0.000 2.904 75 V HA 0.087 4.207 4.120 -0.000 0.000 0.305 75 V C 0.606 176.766 176.094 0.111 0.000 1.067 75 V CA -0.344 61.997 62.300 0.068 0.000 1.044 75 V CB 1.939 33.785 31.823 0.038 0.000 1.050 75 V HN 0.375 nan 8.190 nan 0.000 0.475 76 N N 0.422 119.171 118.700 0.082 0.000 2.322 76 N HA 0.044 4.784 4.740 -0.000 0.000 0.270 76 N C 1.272 176.807 175.510 0.043 0.000 1.286 76 N CA 0.331 53.414 53.050 0.054 0.000 0.948 76 N CB 0.687 39.145 38.487 -0.048 0.000 1.164 76 N HN 0.759 nan 8.380 nan 0.000 0.551 77 S N -0.160 115.548 115.700 0.013 0.000 2.496 77 S HA 0.080 4.550 4.470 -0.000 0.000 0.224 77 S C 1.204 175.801 174.600 -0.003 0.000 0.996 77 S CA 0.444 58.651 58.200 0.011 0.000 0.927 77 S CB 0.029 63.230 63.200 0.002 0.000 0.774 77 S HN 0.489 nan 8.310 nan 0.000 0.524 78 R N 0.358 120.849 120.500 -0.016 0.000 2.432 78 R HA 0.356 4.696 4.340 -0.000 0.000 0.260 78 R C 1.274 177.570 176.300 -0.007 0.000 0.935 78 R CA 0.379 56.470 56.100 -0.015 0.000 1.080 78 R CB 0.323 30.606 30.300 -0.027 0.000 1.155 78 R HN 0.514 nan 8.270 nan 0.000 0.531 79 G N 1.175 109.975 108.800 0.001 0.000 2.159 79 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.256 79 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.256 79 G C -0.353 174.551 174.900 0.008 0.000 0.977 79 G CA 0.146 45.250 45.100 0.007 0.000 0.652 79 G HN 0.280 nan 8.290 nan 0.000 0.531 80 D N -0.289 120.110 120.400 -0.001 0.000 2.340 80 D HA 0.526 5.166 4.640 -0.000 0.000 0.251 80 D C 1.107 177.415 176.300 0.013 0.000 1.080 80 D CA -0.572 53.427 54.000 -0.001 0.000 0.971 80 D CB 0.873 41.660 40.800 -0.022 0.000 1.137 80 D HN 0.221 nan 8.370 nan 0.000 0.475 81 I N 1.721 122.307 120.570 0.027 0.000 2.587 81 I HA -0.079 4.091 4.170 -0.000 0.000 0.284 81 I C 1.172 177.324 176.117 0.058 0.000 1.134 81 I CA 0.087 61.419 61.300 0.055 0.000 1.410 81 I CB 0.219 38.255 38.000 0.059 0.000 1.392 81 I HN 0.186 nan 8.210 nan 0.000 0.545 82 H N 5.686 124.754 119.070 -0.004 0.000 3.001 82 H HA -0.041 4.515 4.556 0.000 0.000 0.334 82 H C 1.219 176.536 175.328 -0.019 0.000 1.034 82 H CA 0.902 56.935 56.048 -0.025 0.000 1.420 82 H CB 1.255 31.011 29.762 -0.010 0.000 1.405 82 H HN 0.834 nan 8.280 nan 0.000 0.593 83 G N 3.314 112.011 108.800 -0.172 0.000 2.450 83 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.220 83 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.220 83 G C 1.682 176.726 174.900 0.239 0.000 1.130 83 G CA 0.579 45.631 45.100 -0.079 0.000 0.760 83 G HN 0.712 nan 8.290 nan 0.000 0.557 84 G N 0.368 109.440 108.800 0.454 0.000 2.422 84 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.218 84 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.218 84 G C 1.833 176.872 174.900 0.230 0.000 1.146 84 G CA 1.685 46.965 45.100 0.300 0.000 0.769 84 G HN 0.381 nan 8.290 nan 0.000 0.547 85 T N 1.345 116.026 114.554 0.213 0.000 2.788 85 T HA 0.049 4.399 4.350 -0.000 0.000 0.268 85 T C 1.410 176.196 174.700 0.142 0.000 1.044 85 T CA 0.387 62.567 62.100 0.134 0.000 1.139 85 T CB -0.147 68.783 68.868 0.104 0.000 0.867 85 T HN 0.090 nan 8.240 nan 0.000 0.454 89 V N 1.273 121.276 119.914 0.150 0.000 2.515 89 V HA 0.070 4.190 4.120 -0.000 0.000 0.250 89 V C 2.021 178.271 176.094 0.261 0.000 1.058 89 V CA 1.483 63.901 62.300 0.197 0.000 1.064 89 V CB -0.790 31.120 31.823 0.146 0.000 0.675 89 V HN 0.348 nan 8.190 nan 0.000 0.461 90 L N 1.653 122.994 121.223 0.197 0.000 2.093 90 L HA -0.030 4.310 4.340 -0.000 0.000 0.208 90 L C 2.193 179.176 176.870 0.189 0.000 1.085 90 L CA 2.339 57.279 54.840 0.168 0.000 0.755 90 L CB -1.068 41.068 42.059 0.128 0.000 0.904 90 L HN 0.594 nan 8.230 nan 0.000 0.435 91 D N -1.464 119.066 120.400 0.217 0.000 2.084 91 D HA -0.297 4.343 4.640 -0.000 0.000 0.194 91 D C 2.154 178.632 176.300 0.297 0.000 0.990 91 D CA 1.283 55.431 54.000 0.246 0.000 0.826 91 D CB -0.240 40.686 40.800 0.210 0.000 0.971 91 D HN 0.241 nan 8.370 nan 0.000 0.453 92 F N 1.283 121.315 119.950 0.136 0.000 2.025 92 F HA -0.231 4.296 4.527 -0.000 0.000 0.297 92 F C 2.344 178.217 175.800 0.120 0.000 1.132 92 F CA 2.382 60.458 58.000 0.126 0.000 1.191 92 F CB -1.116 37.941 39.000 0.096 0.000 0.963 92 F HN -0.023 nan 8.300 nan 0.000 0.481 93 T N 1.625 116.144 114.554 -0.059 0.000 2.720 93 T HA -0.200 4.150 4.350 -0.000 0.000 0.268 93 T C 1.945 176.520 174.700 -0.208 0.000 1.037 93 T CA 1.460 63.437 62.100 -0.205 0.000 1.144 93 T CB -0.647 68.242 68.868 0.036 0.000 0.864 93 T HN 0.146 nan 8.240 nan 0.000 0.444 94 L N 1.427 122.621 121.223 -0.049 0.000 1.989 94 L HA 0.036 4.376 4.340 -0.000 0.000 0.211 94 L C 2.783 179.448 176.870 -0.342 0.000 1.071 94 L CA 1.945 56.767 54.840 -0.030 0.000 0.749 94 L CB -1.463 40.752 42.059 0.260 0.000 0.890 94 L HN 0.378 nan 8.230 nan 0.000 0.431 95 G N -1.650 106.921 108.800 -0.382 0.000 2.418 95 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.217 95 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.217 95 G C 1.605 176.168 174.900 -0.562 0.000 1.158 95 G CA 0.747 45.415 45.100 -0.721 0.000 0.771 95 G HN 0.553 nan 8.290 nan 0.000 0.545 96 A N 0.922 123.401 122.820 -0.567 0.000 2.076 96 A HA 0.284 4.604 4.320 -0.000 0.000 0.220 96 A C 2.588 179.792 177.584 -0.634 0.000 1.160 96 A CA 1.957 53.542 52.037 -0.753 0.000 0.653 96 A CB -0.440 17.747 19.000 -1.355 0.000 0.801 96 A HN 0.773 nan 8.150 nan 0.000 0.455 97 A N -0.957 121.574 122.820 -0.481 0.000 2.206 97 A HA 0.261 4.581 4.320 -0.000 0.000 0.211 97 A C 1.833 179.241 177.584 -0.293 0.000 1.158 97 A CA 0.914 52.749 52.037 -0.335 0.000 0.761 97 A CB -0.336 18.523 19.000 -0.235 0.000 0.801 97 A HN 0.513 nan 8.150 nan 0.000 0.473 98 I N -0.696 119.661 120.570 -0.356 0.000 2.726 98 I HA -0.020 4.150 4.170 -0.000 0.000 0.243 98 I C 1.430 177.408 176.117 -0.231 0.000 1.082 98 I CA 0.263 61.392 61.300 -0.285 0.000 1.447 98 I CB -0.040 37.741 38.000 -0.364 0.000 1.250 98 I HN 0.287 nan 8.210 nan 0.000 0.453 99 R N 1.498 121.848 120.500 -0.250 0.000 4.792 99 R HA 0.274 4.614 4.340 -0.000 0.000 0.205 99 R C 0.554 176.737 176.300 -0.196 0.000 1.875 99 R CA 0.389 56.382 56.100 -0.178 0.000 1.588 99 R CB -0.429 29.793 30.300 -0.130 0.000 1.401 99 R HN 0.338 nan 8.270 nan 0.000 0.834 100 G N -0.646 108.030 108.800 -0.207 0.000 2.599 100 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.196 100 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.196 100 G C 0.831 175.649 174.900 -0.137 0.000 1.148 100 G CA 0.552 45.525 45.100 -0.212 0.000 0.809 100 G HN 0.433 nan 8.290 nan 0.000 0.764 101 D N -0.166 120.162 120.400 -0.119 0.000 2.277 101 D HA 0.464 5.104 4.640 -0.000 0.000 0.209 101 D C 1.303 177.565 176.300 -0.063 0.000 0.970 101 D CA 1.524 55.478 54.000 -0.077 0.000 0.874 101 D CB -0.312 40.447 40.800 -0.069 0.000 0.982 101 D HN 0.625 nan 8.370 nan 0.000 0.504 102 T N 0.499 115.009 114.554 -0.073 0.000 3.133 102 T HA 0.536 4.886 4.350 -0.000 0.000 0.368 102 T C -2.136 172.531 174.700 -0.055 0.000 1.190 102 T CA -0.849 61.218 62.100 -0.054 0.000 1.282 102 T CB 1.379 70.218 68.868 -0.049 0.000 1.042 102 T HN -0.071 nan 8.240 nan 0.000 0.536 103 P HA 0.108 nan 4.420 nan 0.000 0.237 103 P C 1.107 178.402 177.300 -0.008 0.000 1.178 103 P CA 0.930 64.016 63.100 -0.025 0.000 0.766 103 P CB 0.205 31.900 31.700 -0.008 0.000 0.876 104 E N 0.253 120.446 120.200 -0.011 0.000 2.427 104 E HA 0.057 4.407 4.350 -0.000 0.000 0.196 104 E C 1.042 177.639 176.600 -0.005 0.000 1.028 104 E CA 0.137 56.535 56.400 -0.003 0.000 0.864 104 E CB -0.797 28.900 29.700 -0.004 0.000 0.813 104 E HN 0.154 nan 8.360 nan 0.000 0.514 105 V N 0.432 120.336 119.914 -0.016 0.000 2.732 105 V HA 0.613 4.733 4.120 -0.000 0.000 0.297 105 V C 0.728 176.815 176.094 -0.012 0.000 1.060 105 V CA 0.076 62.365 62.300 -0.019 0.000 1.038 105 V CB 1.379 33.180 31.823 -0.037 0.000 1.003 105 V HN 0.372 nan 8.190 nan 0.000 0.481 106 G N 4.504 113.302 108.800 -0.002 0.000 2.356 106 G HA2 0.582 4.542 3.960 -0.000 0.000 0.322 106 G HA3 0.582 4.542 3.960 -0.000 0.000 0.322 106 G C -1.317 173.592 174.900 0.015 0.000 1.125 106 G CA -0.355 44.753 45.100 0.013 0.000 0.885 106 G HN 0.730 nan 8.290 nan 0.000 0.467 107 V N 0.862 120.796 119.914 0.033 0.000 2.588 107 V HA 0.799 4.919 4.120 -0.000 0.000 0.304 107 V C -0.096 176.088 176.094 0.151 0.000 1.042 107 V CA -0.593 61.748 62.300 0.068 0.000 0.877 107 V CB 1.727 33.531 31.823 -0.031 0.000 0.996 107 V HN 1.184 nan 8.190 nan 0.000 0.425 108 A N 2.845 125.784 122.820 0.197 0.000 2.381 108 A HA 0.740 5.060 4.320 -0.000 0.000 0.299 108 A C -0.143 177.498 177.584 0.096 0.000 1.049 108 A CA -0.566 51.557 52.037 0.144 0.000 0.715 108 A CB 1.327 20.362 19.000 0.058 0.000 1.222 108 A HN 0.720 nan 8.150 nan 0.000 0.428 109 T N 3.328 117.864 114.554 -0.031 0.000 2.853 109 T HA 0.278 4.628 4.350 -0.000 0.000 0.298 109 T C 1.309 175.837 174.700 -0.287 0.000 0.978 109 T CA 0.221 62.065 62.100 -0.427 0.000 1.152 109 T CB 0.300 68.960 68.868 -0.347 0.000 0.914 109 T HN 0.453 nan 8.240 nan 0.000 0.539 110 I N 1.521 121.882 120.570 -0.348 0.000 2.499 110 I HA 0.129 4.299 4.170 -0.000 0.000 0.243 110 I C 0.732 176.740 176.117 -0.182 0.000 1.085 110 I CA 0.414 61.592 61.300 -0.203 0.000 1.422 110 I CB 0.143 38.037 38.000 -0.176 0.000 1.165 110 I HN 0.708 nan 8.210 nan 0.000 0.440 114 T N 1.447 115.923 114.554 -0.130 0.000 2.861 114 T HA 0.519 4.869 4.350 -0.000 0.000 0.287 114 T C -0.739 173.632 174.700 -0.548 0.000 1.003 114 T CA -0.408 61.497 62.100 -0.326 0.000 0.977 114 T CB 1.527 70.168 68.868 -0.377 0.000 0.996 114 T HN 0.313 nan 8.240 nan 0.000 0.448 115 S N 1.995 117.344 115.700 -0.584 0.000 2.473 115 S HA 0.746 5.216 4.470 -0.000 0.000 0.307 115 S C -0.885 173.337 174.600 -0.630 0.000 1.094 115 S CA -0.693 57.221 58.200 -0.477 0.000 1.070 115 S CB 0.450 63.533 63.200 -0.195 0.000 1.019 115 S HN 0.494 nan 8.310 nan 0.000 0.480 119 P HA 0.392 nan 4.420 nan 0.000 0.268 119 P C 0.113 177.436 177.300 0.038 0.000 1.204 119 P CA 0.233 63.351 63.100 0.031 0.000 0.768 119 P CB 0.256 31.962 31.700 0.011 0.000 0.842 120 G N 3.237 112.063 108.800 0.043 0.000 2.356 120 G HA2 0.597 4.557 3.960 -0.000 0.000 0.298 120 G HA3 0.597 4.557 3.960 -0.000 0.000 0.298 120 G C -0.630 174.291 174.900 0.035 0.000 1.145 120 G CA -0.549 44.580 45.100 0.047 0.000 0.850 120 G HN 0.394 nan 8.290 nan 0.000 0.487 121 R N 0.909 121.428 120.500 0.032 0.000 2.626 121 R HA 0.662 5.002 4.340 -0.000 0.000 0.274 121 R C 0.142 176.457 176.300 0.026 0.000 1.031 121 R CA -0.083 56.032 56.100 0.026 0.000 0.898 121 R CB 2.180 32.492 30.300 0.020 0.000 1.222 121 R HN 1.354 nan 8.270 nan 0.000 0.455 122 G N 1.821 110.635 108.800 0.023 0.000 2.846 122 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.660 122 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.660 122 G C -0.998 173.918 174.900 0.026 0.000 1.464 122 G CA -0.752 44.362 45.100 0.022 0.000 0.891 122 G HN 0.627 nan 8.290 nan 0.000 0.552 123 D N -0.148 120.267 120.400 0.025 0.000 2.629 123 D HA 0.303 4.943 4.640 -0.000 0.000 0.228 123 D C 1.044 177.366 176.300 0.036 0.000 1.127 123 D CA 0.797 54.815 54.000 0.029 0.000 0.855 123 D CB 0.333 41.149 40.800 0.026 0.000 1.180 123 D HN 0.570 nan 8.370 nan 0.000 0.484 124 L N 1.167 122.417 121.223 0.045 0.000 2.301 124 L HA 0.665 5.005 4.340 -0.000 0.000 0.264 124 L C -0.271 176.635 176.870 0.061 0.000 1.016 124 L CA -1.276 53.595 54.840 0.052 0.000 0.821 124 L CB 2.041 44.136 42.059 0.060 0.000 1.346 124 L HN 0.092 nan 8.230 nan 0.000 0.429 125 V N 2.000 121.951 119.914 0.062 0.000 2.656 125 V HA 0.562 4.682 4.120 -0.000 0.000 0.307 125 V C -1.052 175.088 176.094 0.078 0.000 1.051 125 V CA -0.343 62.000 62.300 0.072 0.000 0.893 125 V CB 2.161 34.019 31.823 0.059 0.000 0.999 125 V HN 0.505 nan 8.190 nan 0.000 0.426 126 I N 6.243 126.872 120.570 0.098 0.000 2.389 126 I HA 0.526 4.696 4.170 -0.000 0.000 0.288 126 I C -0.154 176.018 176.117 0.091 0.000 0.999 126 I CA -0.042 61.317 61.300 0.098 0.000 1.129 126 I CB 1.802 39.879 38.000 0.128 0.000 1.288 126 I HN 0.552 nan 8.210 nan 0.000 0.444 127 E N 4.928 125.165 120.200 0.062 0.000 2.187 127 E HA 0.629 4.979 4.350 -0.000 0.000 0.268 127 E C -0.696 175.920 176.600 0.028 0.000 0.896 127 E CA -0.720 55.708 56.400 0.046 0.000 0.766 127 E CB 2.472 32.191 29.700 0.032 0.000 1.142 127 E HN 0.637 nan 8.360 nan 0.000 0.408 128 T N 0.332 114.890 114.554 0.007 0.000 2.916 128 T HA 0.702 5.052 4.350 -0.000 0.000 0.292 128 T C -0.375 174.311 174.700 -0.023 0.000 1.064 128 T CA -1.064 61.031 62.100 -0.009 0.000 1.011 128 T CB 2.382 71.231 68.868 -0.031 0.000 1.152 128 T HN 0.484 nan 8.240 nan 0.000 0.510 129 R N 0.020 120.509 120.500 -0.018 0.000 2.548 129 R HA 0.555 4.895 4.340 -0.000 0.000 0.280 129 R C -1.336 174.957 176.300 -0.012 0.000 1.061 129 R CA -0.788 55.301 56.100 -0.018 0.000 0.915 129 R CB 1.694 31.991 30.300 -0.004 0.000 1.210 129 R HN 0.961 nan 8.270 nan 0.000 0.442 130 C N 6.611 125.894 119.300 -0.029 0.000 2.482 130 C HA 0.330 4.790 4.460 -0.000 0.000 0.378 130 C C 1.447 176.454 174.990 0.028 0.000 1.284 130 C CA -0.536 58.476 59.018 -0.010 0.000 1.826 130 C CB -0.806 26.904 27.740 -0.050 0.000 2.473 130 C HN 0.975 nan 8.230 nan 0.000 0.562 131 L N 3.759 125.027 121.223 0.075 0.000 2.249 131 L HA 0.264 4.604 4.340 -0.000 0.000 0.207 131 L C 1.291 178.209 176.870 0.080 0.000 1.090 131 L CA 0.657 55.538 54.840 0.068 0.000 0.802 131 L CB -0.339 41.762 42.059 0.070 0.000 0.947 131 L HN 0.720 nan 8.230 nan 0.000 0.453 132 R N 0.017 120.612 120.500 0.158 0.000 2.563 132 R HA 0.389 4.729 4.340 -0.000 0.000 0.262 132 R C -1.262 175.159 176.300 0.201 0.000 1.128 132 R CA -0.596 55.609 56.100 0.174 0.000 0.969 132 R CB 1.651 32.070 30.300 0.199 0.000 1.251 132 R HN -0.063 nan 8.270 nan 0.000 0.442 133 R N 2.585 123.150 120.500 0.109 0.000 2.561 133 R HA 0.685 5.025 4.340 -0.000 0.000 0.297 133 R C -1.058 175.275 176.300 0.055 0.000 0.969 133 R CA -0.472 55.663 56.100 0.059 0.000 0.879 133 R CB 2.026 32.332 30.300 0.011 0.000 1.178 133 R HN 0.734 nan 8.270 nan 0.000 0.445 134 G N 0.621 109.445 108.800 0.040 0.000 3.211 134 G HA2 0.498 4.458 3.960 -0.000 0.000 0.262 134 G HA3 0.498 4.458 3.960 -0.000 0.000 0.262 134 G C 0.054 174.961 174.900 0.012 0.000 1.352 134 G CA -0.131 44.991 45.100 0.035 0.000 1.004 134 G HN 0.647 nan 8.290 nan 0.000 0.559 135 A N -0.855 121.972 122.820 0.011 0.000 1.968 135 A HA 0.142 4.462 4.320 -0.000 0.000 0.217 135 A C 2.333 179.916 177.584 -0.003 0.000 1.169 135 A CA 2.657 54.696 52.037 0.003 0.000 0.638 135 A CB -0.448 18.555 19.000 0.006 0.000 0.812 135 A HN 1.092 nan 8.150 nan 0.000 0.446 136 S N -1.987 113.711 115.700 -0.003 0.000 2.599 136 S HA 0.408 4.878 4.470 -0.000 0.000 0.236 136 S C 0.360 174.941 174.600 -0.032 0.000 1.077 136 S CA -0.190 58.003 58.200 -0.012 0.000 0.906 136 S CB 0.165 63.361 63.200 -0.007 0.000 0.804 136 S HN 0.199 nan 8.310 nan 0.000 0.497 137 I N 2.074 122.614 120.570 -0.050 0.000 2.509 137 I HA 0.755 4.925 4.170 -0.000 0.000 0.293 137 I C -0.456 175.561 176.117 -0.168 0.000 1.020 137 I CA -0.844 60.373 61.300 -0.138 0.000 1.088 137 I CB 1.346 39.231 38.000 -0.191 0.000 1.267 137 I HN 0.326 nan 8.210 nan 0.000 0.430 138 A N 5.930 128.613 122.820 -0.228 0.000 2.414 138 A HA 0.858 5.178 4.320 -0.000 0.000 0.306 138 A C -1.507 175.921 177.584 -0.260 0.000 1.054 138 A CA -0.404 51.545 52.037 -0.146 0.000 0.724 138 A CB 1.195 20.159 19.000 -0.059 0.000 1.267 138 A HN 0.452 nan 8.150 nan 0.000 0.418 139 F N 0.856 120.863 119.950 0.096 0.000 2.458 139 F HA 0.593 5.120 4.527 0.000 0.000 0.336 139 F C 0.370 176.225 175.800 0.092 0.000 1.114 139 F CA -0.324 57.740 58.000 0.107 0.000 0.987 139 F CB 1.873 40.905 39.000 0.054 0.000 1.130 139 F HN 0.593 nan 8.300 nan 0.000 0.458 140 C N 1.593 121.072 119.300 0.298 0.000 2.973 140 C HA 0.846 5.306 4.460 -0.000 0.000 0.329 140 C C -0.596 174.489 174.990 0.158 0.000 1.327 140 C CA -0.752 58.377 59.018 0.185 0.000 1.632 140 C CB 2.236 30.069 27.740 0.155 0.000 2.098 140 C HN 0.950 nan 8.230 nan 0.000 0.469 141 E N -0.066 120.190 120.200 0.094 0.000 2.423 141 E HA 0.732 5.082 4.350 -0.000 0.000 0.280 141 E C -0.890 175.736 176.600 0.043 0.000 1.030 141 E CA -0.628 55.812 56.400 0.068 0.000 0.812 141 E CB 1.710 31.439 29.700 0.048 0.000 1.313 141 E HN 1.075 nan 8.360 nan 0.000 0.456 142 G N 0.495 109.315 108.800 0.034 0.000 2.506 142 G HA2 0.537 4.497 3.960 -0.000 0.000 0.292 142 G HA3 0.537 4.497 3.960 -0.000 0.000 0.292 142 G C -1.802 173.109 174.900 0.019 0.000 1.425 142 G CA -0.721 44.395 45.100 0.028 0.000 0.788 142 G HN 0.713 nan 8.290 nan 0.000 0.490 143 E N -0.892 119.323 120.200 0.024 0.000 2.383 143 E HA 0.683 5.033 4.350 -0.000 0.000 0.275 143 E C -1.308 175.313 176.600 0.036 0.000 0.918 143 E CA -1.005 55.407 56.400 0.020 0.000 0.764 143 E CB 2.794 32.502 29.700 0.013 0.000 1.252 143 E HN 0.416 nan 8.360 nan 0.000 0.449 144 I N 1.367 121.961 120.570 0.040 0.000 2.474 144 I HA 0.489 4.659 4.170 -0.000 0.000 0.294 144 I C -0.276 175.870 176.117 0.048 0.000 1.005 144 I CA -0.906 60.428 61.300 0.056 0.000 1.113 144 I CB 1.481 39.525 38.000 0.074 0.000 1.289 144 I HN 0.337 nan 8.210 nan 0.000 0.436 145 R N 3.244 123.772 120.500 0.047 0.000 2.744 145 R HA 0.440 4.780 4.340 -0.000 0.000 0.279 145 R C -1.451 174.874 176.300 0.040 0.000 0.977 145 R CA -1.028 55.095 56.100 0.039 0.000 0.906 145 R CB 2.113 32.432 30.300 0.031 0.000 1.197 145 R HN 0.600 nan 8.270 nan 0.000 0.463 146 D N 0.053 120.474 120.400 0.036 0.000 2.451 146 D HA 0.033 4.673 4.640 -0.000 0.000 0.259 146 D C 1.046 177.363 176.300 0.028 0.000 1.201 146 D CA -0.644 53.376 54.000 0.033 0.000 1.028 146 D CB 0.445 41.263 40.800 0.031 0.000 1.095 146 D HN 0.418 nan 8.370 nan 0.000 0.539 147 S N -1.064 114.651 115.700 0.025 0.000 2.419 147 S HA -0.190 4.280 4.470 -0.000 0.000 0.235 147 S C 1.775 176.385 174.600 0.018 0.000 1.019 147 S CA 0.686 58.899 58.200 0.021 0.000 0.982 147 S CB -0.858 62.353 63.200 0.019 0.000 0.789 147 S HN 0.658 nan 8.310 nan 0.000 0.490 148 A N 0.709 123.540 122.820 0.018 0.000 2.276 148 A HA 0.567 4.887 4.320 -0.000 0.000 0.212 148 A C 1.755 179.348 177.584 0.015 0.000 1.230 148 A CA 0.455 52.501 52.037 0.015 0.000 0.844 148 A CB -1.396 17.613 19.000 0.015 0.000 0.860 148 A HN 1.483 nan 8.150 nan 0.000 0.486 149 G N -0.354 108.457 108.800 0.017 0.000 2.166 149 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.260 149 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.260 149 G C 0.121 175.031 174.900 0.017 0.000 0.986 149 G CA 0.684 45.794 45.100 0.017 0.000 0.683 149 G HN 0.847 nan 8.290 nan 0.000 0.527 150 E N -0.429 119.782 120.200 0.019 0.000 2.349 150 E HA 0.489 4.839 4.350 -0.000 0.000 0.265 150 E C 0.171 176.786 176.600 0.024 0.000 1.064 150 E CA -1.054 55.358 56.400 0.020 0.000 0.886 150 E CB 0.436 30.148 29.700 0.020 0.000 1.036 150 E HN 0.142 nan 8.360 nan 0.000 0.413 151 L N 5.457 126.694 121.223 0.022 0.000 2.385 151 L HA 0.028 4.368 4.340 -0.000 0.000 0.281 151 L C 0.419 177.310 176.870 0.034 0.000 1.106 151 L CA 0.431 55.286 54.840 0.024 0.000 0.856 151 L CB 0.968 43.036 42.059 0.016 0.000 1.186 151 L HN 0.611 nan 8.230 nan 0.000 0.453 152 V N 4.588 124.529 119.914 0.044 0.000 2.374 152 V HA 0.356 4.476 4.120 -0.000 0.000 0.241 152 V C 0.850 176.992 176.094 0.079 0.000 1.034 152 V CA 1.114 63.454 62.300 0.067 0.000 1.037 152 V CB -0.312 31.557 31.823 0.076 0.000 0.682 152 V HN 0.873 nan 8.190 nan 0.000 0.463 153 A N -0.617 122.232 122.820 0.049 0.000 2.606 153 A HA 0.745 5.065 4.320 -0.000 0.000 0.293 153 A C -0.953 176.602 177.584 -0.049 0.000 1.082 153 A CA -0.581 51.449 52.037 -0.012 0.000 0.685 153 A CB 1.961 20.973 19.000 0.020 0.000 1.284 153 A HN 0.125 nan 8.150 nan 0.000 0.408 154 K N 0.011 120.340 120.400 -0.119 0.000 2.422 154 K HA 0.798 5.118 4.320 -0.000 0.000 0.251 154 K C -1.008 175.523 176.600 -0.114 0.000 0.933 154 K CA -0.307 55.932 56.287 -0.081 0.000 0.798 154 K CB 2.269 34.733 32.500 -0.060 0.000 1.238 154 K HN 1.420 nan 8.250 nan 0.000 0.428 155 A N 1.043 123.830 122.820 -0.055 0.000 2.587 155 A HA 0.730 5.050 4.320 -0.000 0.000 0.293 155 A C -1.272 176.316 177.584 0.007 0.000 1.087 155 A CA -0.711 51.300 52.037 -0.042 0.000 0.692 155 A CB 1.753 20.739 19.000 -0.023 0.000 1.291 155 A HN 0.688 nan 8.150 nan 0.000 0.407 156 T N -1.433 113.131 114.554 0.017 0.000 2.912 156 T HA 0.894 5.244 4.350 -0.000 0.000 0.299 156 T C -0.436 174.300 174.700 0.060 0.000 1.052 156 T CA 0.011 62.147 62.100 0.060 0.000 0.996 156 T CB 1.572 70.472 68.868 0.053 0.000 1.070 156 T HN 2.259 nan 8.240 nan 0.000 0.465 157 A N 1.634 124.520 122.820 0.110 0.000 2.569 157 A HA 0.914 5.234 4.320 -0.000 0.000 0.290 157 A C -0.476 177.103 177.584 -0.007 0.000 1.136 157 A CA -0.996 51.036 52.037 -0.008 0.000 0.710 157 A CB 1.622 20.546 19.000 -0.126 0.000 1.303 157 A HN 0.907 nan 8.150 nan 0.000 0.413 158 T N 0.771 115.165 114.554 -0.267 0.000 2.841 158 T HA 0.699 5.049 4.350 -0.000 0.000 0.283 158 T C -1.318 173.086 174.700 -0.493 0.000 1.000 158 T CA 0.112 62.039 62.100 -0.289 0.000 0.977 158 T CB 0.451 69.174 68.868 -0.242 0.000 0.979 158 T HN 0.348 nan 8.240 nan 0.000 0.446 159 F N 1.368 121.181 119.950 -0.229 0.000 2.563 159 F HA 0.548 5.075 4.527 -0.000 0.000 0.316 159 F C 0.325 176.031 175.800 -0.157 0.000 1.076 159 F CA -1.157 56.752 58.000 -0.152 0.000 0.921 159 F CB 1.976 40.903 39.000 -0.120 0.000 1.209 159 F HN 0.252 nan 8.300 nan 0.000 0.462 160 K N 3.279 123.728 120.400 0.082 0.000 2.234 160 K HA 0.547 4.867 4.320 -0.000 0.000 0.277 160 K C -0.998 175.631 176.600 0.049 0.000 1.038 160 K CA -0.330 55.970 56.287 0.022 0.000 0.888 160 K CB 0.625 33.126 32.500 0.002 0.000 1.091 160 K HN 0.628 nan 8.250 nan 0.000 0.467 161 I N 6.227 126.807 120.570 0.016 0.000 2.322 161 I HA 0.096 4.266 4.170 -0.000 0.000 0.292 161 I C 0.209 176.328 176.117 0.003 0.000 1.060 161 I CA -0.543 60.760 61.300 0.004 0.000 1.309 161 I CB 0.530 38.521 38.000 -0.016 0.000 1.415 161 I HN 0.537 nan 8.210 nan 0.000 0.492 162 I N 0.000 120.576 120.570 0.009 0.000 2.984 162 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 162 I CA 0.000 61.305 61.300 0.008 0.000 1.566 162 I CB 0.000 38.009 38.000 0.015 0.000 1.214 162 I HN 0.000 nan 8.210 nan 0.000 0.494