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 3ffx_1_A DATA FIRST_RESID 2 DATA SEQUENCE ADKELKFLVV DDESTMRRIV RNLLKELGFN NVEEAEDGVD ALNKLQAGGY DATA SEQUENCE GFVISDWRMP NMDGLELLKT IRADGAMSAL PVLMVTAHAK KENIIAAAQA DATA SEQUENCE GASGYVVKPF TAATLEEKLN KIFEKLGM 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.530 177.584 -0.090 0.000 1.274 2 A CA 0.000 51.825 52.037 -0.353 0.000 0.836 2 A CB 0.000 18.332 19.000 -1.114 0.000 0.831 3 D N 0.865 121.240 120.400 -0.042 0.000 2.434 3 D HA 0.133 4.886 4.640 0.188 0.000 0.252 3 D C 0.836 177.240 176.300 0.173 0.000 1.185 3 D CA 0.234 54.254 54.000 0.032 0.000 0.886 3 D CB 0.808 41.619 40.800 0.017 0.000 1.148 3 D HN 0.349 nan 8.370 nan 0.000 0.483 4 K N 2.904 123.344 120.400 0.065 0.000 2.504 4 K HA -0.044 4.389 4.320 0.188 0.000 0.195 4 K C 0.785 177.496 176.600 0.185 0.000 1.036 4 K CA 0.482 56.779 56.287 0.017 0.000 0.984 4 K CB 0.331 32.717 32.500 -0.189 0.000 0.788 4 K HN 0.521 nan 8.250 nan 0.000 0.488 5 E N 0.525 120.814 120.200 0.148 0.000 2.479 5 E HA -0.003 4.460 4.350 0.188 0.000 0.193 5 E C 0.209 176.898 176.600 0.148 0.000 1.049 5 E CA -0.320 56.159 56.400 0.132 0.000 0.870 5 E CB -0.189 29.545 29.700 0.057 0.000 0.944 5 E HN 0.043 nan 8.360 nan 0.000 0.492 6 L N 2.203 123.547 121.223 0.201 0.000 2.640 6 L HA -0.096 4.357 4.340 0.188 0.000 0.280 6 L C 0.392 177.318 176.870 0.094 0.000 1.229 6 L CA 0.810 55.697 54.840 0.079 0.000 0.919 6 L CB 0.168 42.218 42.059 -0.015 0.000 1.168 6 L HN -0.191 nan 8.230 nan 0.000 0.496 7 K N 5.225 125.611 120.400 -0.023 0.000 2.262 7 K HA 0.270 4.703 4.320 0.188 0.000 0.282 7 K C -1.094 175.546 176.600 0.067 0.000 1.066 7 K CA -0.460 55.838 56.287 0.019 0.000 0.901 7 K CB 0.293 32.683 32.500 -0.183 0.000 1.089 7 K HN 0.407 nan 8.250 nan 0.000 0.476 8 F N 3.778 123.831 119.950 0.171 0.000 2.399 8 F HA 0.306 4.963 4.527 0.216 0.000 0.334 8 F C 0.053 176.048 175.800 0.325 0.000 1.097 8 F CA -0.890 57.243 58.000 0.220 0.000 1.076 8 F CB 0.979 40.015 39.000 0.059 0.000 1.162 8 F HN 0.311 nan 8.300 nan 0.000 0.495 9 L N 4.176 125.624 121.223 0.375 0.000 2.305 9 L HA 0.610 5.063 4.340 0.188 0.000 0.284 9 L C -1.063 175.886 176.870 0.132 0.000 1.013 9 L CA -0.552 54.363 54.840 0.125 0.000 0.819 9 L CB 1.286 43.173 42.059 -0.287 0.000 1.227 9 L HN 0.327 nan 8.230 nan 0.000 0.417 10 V N 6.136 126.118 119.914 0.113 0.000 2.347 10 V HA 0.499 4.732 4.120 0.188 0.000 0.280 10 V C -0.429 175.688 176.094 0.038 0.000 1.021 10 V CA -0.610 61.740 62.300 0.084 0.000 0.847 10 V CB 1.589 33.461 31.823 0.080 0.000 0.990 10 V HN 0.492 nan 8.190 nan 0.000 0.444 11 V N 4.361 124.288 119.914 0.021 0.000 2.407 11 V HA 0.665 4.898 4.120 0.188 0.000 0.291 11 V C -0.552 175.548 176.094 0.011 0.000 1.018 11 V CA -0.357 61.944 62.300 0.001 0.000 0.842 11 V CB 1.637 33.443 31.823 -0.027 0.000 0.996 11 V HN 0.931 nan 8.190 nan 0.000 0.426 12 D N 2.677 123.086 120.400 0.016 0.000 2.706 12 D HA 0.133 4.886 4.640 0.188 0.000 0.225 12 D C -0.376 175.937 176.300 0.021 0.000 1.241 12 D CA -0.279 53.735 54.000 0.023 0.000 0.784 12 D CB 2.794 43.615 40.800 0.034 0.000 1.521 12 D HN 0.625 nan 8.370 nan 0.000 0.461 13 D N 0.915 121.328 120.400 0.022 0.000 2.349 13 D HA -0.033 4.720 4.640 0.188 0.000 0.224 13 D C -0.238 176.072 176.300 0.017 0.000 1.029 13 D CA 0.442 54.453 54.000 0.019 0.000 0.879 13 D CB 0.355 41.168 40.800 0.021 0.000 0.906 13 D HN 0.330 nan 8.370 nan 0.000 0.528 14 E N 0.401 120.612 120.200 0.018 0.000 2.113 14 E HA 0.257 4.720 4.350 0.188 0.000 0.273 14 E C 0.262 176.873 176.600 0.018 0.000 0.924 14 E CA -0.384 56.025 56.400 0.015 0.000 0.764 14 E CB 1.745 31.453 29.700 0.013 0.000 1.104 14 E HN -0.116 nan 8.360 nan 0.000 0.406 15 S N 1.705 117.414 115.700 0.015 0.000 2.387 15 S HA -0.186 4.397 4.470 0.188 0.000 0.230 15 S C 1.821 176.430 174.600 0.016 0.000 1.035 15 S CA 1.542 59.751 58.200 0.016 0.000 1.014 15 S CB -0.052 63.156 63.200 0.013 0.000 0.836 15 S HN 0.531 nan 8.310 nan 0.000 0.466 16 T N 2.434 116.994 114.554 0.011 0.000 2.684 16 T HA -0.072 4.391 4.350 0.188 0.000 0.267 16 T C 1.843 176.551 174.700 0.013 0.000 1.036 16 T CA 1.250 63.353 62.100 0.005 0.000 1.148 16 T CB -0.268 68.598 68.868 -0.004 0.000 0.863 16 T HN 0.249 nan 8.240 nan 0.000 0.436 17 M N 0.984 120.599 119.600 0.026 0.000 2.132 17 M HA 0.041 4.634 4.480 0.188 0.000 0.263 17 M C 2.266 178.607 176.300 0.068 0.000 1.065 17 M CA 1.339 56.672 55.300 0.055 0.000 1.122 17 M CB -1.089 31.555 32.600 0.073 0.000 1.365 17 M HN 0.216 nan 8.290 nan 0.000 0.411 18 R N -0.622 119.908 120.500 0.050 0.000 2.105 18 R HA -0.146 4.307 4.340 0.188 0.000 0.239 18 R C 2.369 178.695 176.300 0.043 0.000 1.135 18 R CA 1.356 57.485 56.100 0.048 0.000 0.967 18 R CB -0.410 29.913 30.300 0.038 0.000 0.861 18 R HN 0.344 nan 8.270 nan 0.000 0.442 19 R N 0.891 121.411 120.500 0.033 0.000 2.075 19 R HA -0.048 4.405 4.340 0.188 0.000 0.232 19 R C 2.255 178.569 176.300 0.024 0.000 1.126 19 R CA 1.082 57.196 56.100 0.024 0.000 0.963 19 R CB -0.195 30.114 30.300 0.014 0.000 0.858 19 R HN 0.129 nan 8.270 nan 0.000 0.435 20 I N -0.132 120.454 120.570 0.026 0.000 2.118 20 I HA -0.349 3.934 4.170 0.188 0.000 0.241 20 I C 2.127 178.286 176.117 0.070 0.000 1.070 20 I CA 1.476 62.794 61.300 0.030 0.000 1.327 20 I CB -0.269 37.735 38.000 0.006 0.000 1.034 20 I HN 0.052 nan 8.210 nan 0.000 0.405 21 V N 0.591 120.565 119.914 0.101 0.000 2.358 21 V HA -0.269 3.964 4.120 0.188 0.000 0.246 21 V C 2.594 178.696 176.094 0.014 0.000 1.047 21 V CA 1.970 64.322 62.300 0.085 0.000 1.035 21 V CB -0.823 31.045 31.823 0.075 0.000 0.658 21 V HN 0.420 nan 8.190 nan 0.000 0.452 22 R N 0.484 120.993 120.500 0.016 0.000 2.083 22 R HA -0.227 4.226 4.340 0.188 0.000 0.237 22 R C 2.096 178.396 176.300 -0.001 0.000 1.137 22 R CA 2.476 58.577 56.100 0.002 0.000 0.951 22 R CB -0.360 29.954 30.300 0.023 0.000 0.851 22 R HN 0.597 nan 8.270 nan 0.000 0.434 23 N N 0.076 118.782 118.700 0.009 0.000 2.142 23 N HA -0.099 4.754 4.740 0.188 0.000 0.186 23 N C 1.800 177.314 175.510 0.006 0.000 1.023 23 N CA 1.261 54.315 53.050 0.007 0.000 0.852 23 N CB -0.047 38.443 38.487 0.006 0.000 0.998 23 N HN 0.158 nan 8.380 nan 0.000 0.424 24 L N 0.392 121.624 121.223 0.015 0.000 2.012 24 L HA -0.174 4.279 4.340 0.188 0.000 0.210 24 L C 2.017 178.888 176.870 0.002 0.000 1.073 24 L CA 0.972 55.826 54.840 0.022 0.000 0.748 24 L CB -0.497 41.600 42.059 0.063 0.000 0.891 24 L HN 0.237 nan 8.230 nan 0.000 0.431 25 L N -0.112 121.085 121.223 -0.043 0.000 2.042 25 L HA -0.271 4.182 4.340 0.188 0.000 0.210 25 L C 2.757 179.642 176.870 0.026 0.000 1.076 25 L CA 1.478 56.279 54.840 -0.064 0.000 0.749 25 L CB -0.549 41.347 42.059 -0.272 0.000 0.893 25 L HN 0.295 nan 8.230 nan 0.000 0.432 26 K N 0.409 120.810 120.400 0.002 0.000 2.032 26 K HA -0.284 4.149 4.320 0.188 0.000 0.209 26 K C 2.066 178.653 176.600 -0.021 0.000 1.048 26 K CA 1.948 58.234 56.287 -0.000 0.000 0.927 26 K CB -0.020 32.481 32.500 0.001 0.000 0.712 26 K HN 0.093 nan 8.250 nan 0.000 0.441 27 E N 1.030 121.222 120.200 -0.013 0.000 2.118 27 E HA -0.151 4.312 4.350 0.188 0.000 0.195 27 E C 1.793 178.371 176.600 -0.037 0.000 0.992 27 E CA 1.308 57.697 56.400 -0.019 0.000 0.804 27 E CB -0.200 29.498 29.700 -0.004 0.000 0.741 27 E HN 0.422 nan 8.360 nan 0.000 0.458 28 L N -1.321 119.888 121.223 -0.023 0.000 2.552 28 L HA 0.139 4.592 4.340 0.188 0.000 0.227 28 L C 1.455 178.154 176.870 -0.285 0.000 1.146 28 L CA 0.601 55.411 54.840 -0.050 0.000 0.858 28 L CB -0.151 41.981 42.059 0.122 0.000 0.969 28 L HN 0.494 nan 8.230 nan 0.000 0.451 29 G N -0.751 107.880 108.800 -0.281 0.000 2.168 29 G HA2 -0.245 3.828 3.960 0.188 0.000 0.197 29 G HA3 -0.245 3.828 3.960 0.188 0.000 0.197 29 G C -0.078 174.555 174.900 -0.445 0.000 0.997 29 G CA -0.680 44.191 45.100 -0.382 0.000 0.658 29 G HN 0.138 nan 8.290 nan 0.000 0.513 30 F N 1.712 121.635 119.950 -0.045 0.000 2.361 30 F HA 0.515 5.160 4.527 0.197 0.000 0.364 30 F C 1.018 176.801 175.800 -0.028 0.000 1.120 30 F CA -1.118 56.867 58.000 -0.024 0.000 1.102 30 F CB 1.207 40.140 39.000 -0.112 0.000 1.183 30 F HN -0.073 nan 8.300 nan 0.000 0.476 31 N N 1.240 120.035 118.700 0.158 0.000 2.220 31 N HA -0.045 4.808 4.740 0.188 0.000 0.195 31 N C 0.074 175.657 175.510 0.122 0.000 1.123 31 N CA 0.139 53.250 53.050 0.102 0.000 0.874 31 N CB 0.224 38.742 38.487 0.051 0.000 0.995 31 N HN 0.344 nan 8.380 nan 0.000 0.498 32 N N 1.624 120.431 118.700 0.178 0.000 2.807 32 N HA 0.129 4.982 4.740 0.188 0.000 0.259 32 N C -1.415 174.225 175.510 0.218 0.000 1.149 32 N CA 0.089 53.233 53.050 0.156 0.000 1.042 32 N CB 0.041 38.609 38.487 0.135 0.000 1.367 32 N HN -0.219 nan 8.380 nan 0.000 0.516 33 V N 2.417 122.439 119.914 0.180 0.000 2.577 33 V HA 0.456 4.689 4.120 0.188 0.000 0.303 33 V C -0.340 175.866 176.094 0.186 0.000 1.042 33 V CA -0.856 61.571 62.300 0.212 0.000 0.872 33 V CB 2.007 33.909 31.823 0.133 0.000 0.998 33 V HN 0.333 nan 8.190 nan 0.000 0.423 34 E N 2.619 122.971 120.200 0.254 0.000 2.320 34 E HA 0.672 5.135 4.350 0.188 0.000 0.264 34 E C -0.986 175.710 176.600 0.160 0.000 0.923 34 E CA -0.784 55.744 56.400 0.213 0.000 0.796 34 E CB 2.856 32.738 29.700 0.303 0.000 1.262 34 E HN 0.707 nan 8.360 nan 0.000 0.428 35 E N -0.079 120.182 120.200 0.103 0.000 2.277 35 E HA 0.749 5.212 4.350 0.188 0.000 0.266 35 E C -1.184 175.435 176.600 0.031 0.000 0.901 35 E CA -1.015 55.421 56.400 0.061 0.000 0.782 35 E CB 2.316 32.047 29.700 0.053 0.000 1.228 35 E HN 0.480 nan 8.360 nan 0.000 0.424 36 A N 1.225 124.050 122.820 0.008 0.000 2.515 36 A HA 0.312 4.745 4.320 0.188 0.000 0.298 36 A C 0.062 177.646 177.584 -0.002 0.000 1.059 36 A CA -0.661 51.371 52.037 -0.008 0.000 0.698 36 A CB 1.130 20.102 19.000 -0.046 0.000 1.289 36 A HN 0.841 nan 8.150 nan 0.000 0.404 37 E N 0.288 120.488 120.200 -0.000 0.000 2.452 37 E HA 0.222 4.685 4.350 0.188 0.000 0.197 37 E C -0.208 176.394 176.600 0.004 0.000 1.022 37 E CA 0.774 57.178 56.400 0.006 0.000 0.890 37 E CB 0.055 29.761 29.700 0.009 0.000 0.918 37 E HN 0.709 nan 8.360 nan 0.000 0.496 38 D N -1.893 118.504 120.400 -0.004 0.000 2.692 38 D HA 0.210 4.963 4.640 0.188 0.000 0.303 38 D C 0.859 177.147 176.300 -0.021 0.000 1.278 38 D CA -0.351 53.646 54.000 -0.005 0.000 0.852 38 D CB 0.232 41.034 40.800 0.003 0.000 1.375 38 D HN -0.128 nan 8.370 nan 0.000 0.453 39 G N -0.648 108.137 108.800 -0.024 0.000 2.432 39 G HA2 -0.151 3.922 3.960 0.188 0.000 0.219 39 G HA3 -0.151 3.922 3.960 0.188 0.000 0.219 39 G C 1.227 176.102 174.900 -0.042 0.000 1.135 39 G CA 1.164 46.238 45.100 -0.043 0.000 0.767 39 G HN 0.281 nan 8.290 nan 0.000 0.550 40 V N 0.976 120.873 119.914 -0.028 0.000 2.283 40 V HA -0.129 4.104 4.120 0.188 0.000 0.243 40 V C 2.504 178.582 176.094 -0.027 0.000 1.039 40 V CA 2.118 64.403 62.300 -0.025 0.000 1.016 40 V CB -0.410 31.405 31.823 -0.014 0.000 0.650 40 V HN 0.357 nan 8.190 nan 0.000 0.449 41 D N 0.388 120.774 120.400 -0.023 0.000 2.116 41 D HA -0.205 4.548 4.640 0.188 0.000 0.193 41 D C 2.117 178.389 176.300 -0.046 0.000 0.998 41 D CA 1.827 55.813 54.000 -0.023 0.000 0.836 41 D CB -0.179 40.612 40.800 -0.014 0.000 0.951 41 D HN 0.374 nan 8.370 nan 0.000 0.449 42 A N 0.074 122.856 122.820 -0.064 0.000 1.865 42 A HA -0.142 4.291 4.320 0.188 0.000 0.217 42 A C 2.536 180.046 177.584 -0.125 0.000 1.191 42 A CA 1.439 53.410 52.037 -0.110 0.000 0.623 42 A CB -0.986 17.951 19.000 -0.106 0.000 0.826 42 A HN 0.370 nan 8.150 nan 0.000 0.444 43 L N -0.514 120.657 121.223 -0.087 0.000 2.042 43 L HA -0.259 4.194 4.340 0.188 0.000 0.210 43 L C 2.400 179.239 176.870 -0.051 0.000 1.076 43 L CA 1.773 56.570 54.840 -0.072 0.000 0.749 43 L CB -0.736 41.292 42.059 -0.053 0.000 0.893 43 L HN 0.524 nan 8.230 nan 0.000 0.432 44 N N -0.227 118.450 118.700 -0.037 0.000 2.036 44 N HA -0.234 4.619 4.740 0.188 0.000 0.195 44 N C 1.788 177.295 175.510 -0.005 0.000 1.037 44 N CA 1.397 54.438 53.050 -0.015 0.000 0.855 44 N CB -0.034 38.448 38.487 -0.007 0.000 1.033 44 N HN 0.300 nan 8.380 nan 0.000 0.423 45 K N 0.785 121.165 120.400 -0.034 0.000 2.026 45 K HA -0.102 4.331 4.320 0.188 0.000 0.208 45 K C 2.085 178.685 176.600 0.001 0.000 1.048 45 K CA 0.910 57.189 56.287 -0.013 0.000 0.929 45 K CB -0.246 32.195 32.500 -0.099 0.000 0.713 45 K HN 0.198 nan 8.250 nan 0.000 0.439 46 L N 0.887 122.024 121.223 -0.143 0.000 2.046 46 L HA -0.240 4.213 4.340 0.188 0.000 0.208 46 L C 2.442 179.351 176.870 0.065 0.000 1.077 46 L CA 1.222 56.023 54.840 -0.066 0.000 0.747 46 L CB -0.338 41.647 42.059 -0.123 0.000 0.896 46 L HN 0.155 nan 8.230 nan 0.000 0.432 47 Q N -0.287 119.528 119.800 0.026 0.000 2.170 47 Q HA -0.138 4.315 4.340 0.188 0.000 0.203 47 Q C 2.271 178.305 176.000 0.058 0.000 0.976 47 Q CA 1.614 57.436 55.803 0.032 0.000 0.858 47 Q CB -0.399 28.346 28.738 0.012 0.000 0.907 47 Q HN 0.507 nan 8.270 nan 0.000 0.433 48 A N -0.431 122.442 122.820 0.087 0.000 2.067 48 A HA 0.343 4.776 4.320 0.188 0.000 0.219 48 A C 1.052 178.697 177.584 0.102 0.000 1.158 48 A CA 1.115 53.210 52.037 0.095 0.000 0.661 48 A CB -0.578 18.492 19.000 0.116 0.000 0.801 48 A HN 0.408 nan 8.150 nan 0.000 0.452 49 G N -4.178 104.717 108.800 0.159 0.000 2.619 49 G HA2 0.436 4.509 3.960 0.188 0.000 0.686 49 G HA3 0.436 4.509 3.960 0.188 0.000 0.686 49 G C 0.881 175.793 174.900 0.020 0.000 1.256 49 G CA 0.316 45.477 45.100 0.102 0.000 0.826 49 G HN 2.038 nan 8.290 nan 0.000 0.619 50 G N -1.436 107.349 108.800 -0.026 0.000 2.213 50 G HA2 -0.125 3.948 3.960 0.188 0.000 0.236 50 G HA3 -0.125 3.948 3.960 0.188 0.000 0.236 50 G C 0.549 175.326 174.900 -0.205 0.000 0.991 50 G CA 0.929 45.941 45.100 -0.146 0.000 0.629 50 G HN 1.705 nan 8.290 nan 0.000 0.517 51 Y N 0.610 120.900 120.300 -0.016 0.000 2.346 51 Y HA 0.449 4.982 4.550 -0.029 0.000 0.330 51 Y C 1.622 177.487 175.900 -0.058 0.000 1.178 51 Y CA 1.085 59.167 58.100 -0.029 0.000 1.331 51 Y CB 1.647 40.094 38.460 -0.023 0.000 1.253 51 Y HN 0.140 nan 8.280 nan 0.000 0.529 52 G N 2.104 110.935 108.800 0.052 0.000 3.274 52 G HA2 0.194 4.267 3.960 0.188 0.000 0.250 52 G HA3 0.194 4.267 3.960 0.188 0.000 0.250 52 G C -0.980 173.888 174.900 -0.053 0.000 1.024 52 G CA 0.164 45.249 45.100 -0.026 0.000 0.840 52 G HN 0.414 nan 8.290 nan 0.000 0.522 53 F N 0.450 120.238 119.950 -0.269 0.000 2.639 53 F HA 0.509 5.144 4.527 0.181 0.000 0.320 53 F C -1.380 174.322 175.800 -0.164 0.000 1.128 53 F CA -0.944 56.849 58.000 -0.346 0.000 1.037 53 F CB 1.877 40.350 39.000 -0.878 0.000 1.288 53 F HN -0.119 nan 8.300 nan 0.000 0.463 54 V N 6.377 126.299 119.914 0.013 0.000 2.495 54 V HA 0.557 4.790 4.120 0.188 0.000 0.298 54 V C -0.300 175.908 176.094 0.191 0.000 1.031 54 V CA -0.671 61.676 62.300 0.078 0.000 0.871 54 V CB 1.941 33.716 31.823 -0.080 0.000 0.988 54 V HN 0.546 nan 8.190 nan 0.000 0.432 55 I N 3.476 124.173 120.570 0.211 0.000 2.389 55 I HA 0.563 4.846 4.170 0.188 0.000 0.288 55 I C -0.148 175.991 176.117 0.036 0.000 0.999 55 I CA -0.066 61.319 61.300 0.140 0.000 1.129 55 I CB 1.887 39.977 38.000 0.150 0.000 1.288 55 I HN 0.614 nan 8.210 nan 0.000 0.444 56 S N 4.181 119.869 115.700 -0.020 0.000 2.547 56 S HA 0.326 4.909 4.470 0.188 0.000 0.281 56 S C -0.844 173.727 174.600 -0.048 0.000 1.118 56 S CA -0.668 57.508 58.200 -0.039 0.000 0.947 56 S CB 1.710 64.870 63.200 -0.067 0.000 1.053 56 S HN 0.659 nan 8.310 nan 0.000 0.482 57 D N 2.097 122.490 120.400 -0.012 0.000 2.363 57 D HA 0.131 4.884 4.640 0.188 0.000 0.240 57 D C 0.542 176.896 176.300 0.091 0.000 1.236 57 D CA -0.141 53.876 54.000 0.027 0.000 0.927 57 D CB 0.362 41.185 40.800 0.037 0.000 1.150 57 D HN 0.580 nan 8.370 nan 0.000 0.458 58 W N 2.019 123.281 121.300 -0.064 0.000 3.008 58 W HA 0.167 4.944 4.660 0.196 0.000 0.273 58 W C 0.358 176.886 176.519 0.014 0.000 1.012 58 W CA 0.058 57.406 57.345 0.004 0.000 1.885 58 W CB -0.539 28.988 29.460 0.111 0.000 1.150 58 W HN 0.327 nan 8.180 nan 0.000 0.564 59 R N 2.372 123.072 120.500 0.334 0.000 2.357 59 R HA 0.218 4.671 4.340 0.188 0.000 0.330 59 R C -0.916 175.459 176.300 0.124 0.000 1.102 59 R CA 0.564 56.789 56.100 0.209 0.000 0.974 59 R CB -0.506 29.791 30.300 -0.006 0.000 1.002 59 R HN 0.041 nan 8.270 nan 0.000 0.463 60 M N 5.371 125.050 119.600 0.132 0.000 2.470 60 M HA 0.410 5.003 4.480 0.188 0.000 0.285 60 M C -2.317 174.022 176.300 0.065 0.000 1.213 60 M CA -2.199 53.145 55.300 0.074 0.000 0.901 60 M CB 2.653 35.286 32.600 0.055 0.000 1.718 60 M HN 0.424 nan 8.290 nan 0.000 0.469 61 P HA 0.322 nan 4.420 nan 0.000 0.274 61 P C -0.362 176.954 177.300 0.027 0.000 1.256 61 P CA 0.131 63.252 63.100 0.036 0.000 0.795 61 P CB 0.587 32.303 31.700 0.026 0.000 1.038 62 N N -2.061 116.652 118.700 0.022 0.000 1.961 62 N HA -0.218 4.635 4.740 0.188 0.000 0.215 62 N C 0.212 175.727 175.510 0.009 0.000 0.579 62 N CA 1.982 55.039 53.050 0.013 0.000 4.210 62 N CB -1.136 37.355 38.487 0.007 0.000 0.734 62 N HN 0.633 nan 8.380 nan 0.000 0.239 63 M N 1.719 121.324 119.600 0.008 0.000 2.255 63 M HA 0.200 4.793 4.480 0.188 0.000 0.275 63 M C -1.604 174.697 176.300 0.002 0.000 1.050 63 M CA -0.600 54.699 55.300 -0.001 0.000 0.978 63 M CB 1.516 34.103 32.600 -0.021 0.000 1.761 63 M HN 0.228 nan 8.290 nan 0.000 0.479 64 D N 3.106 123.515 120.400 0.016 0.000 2.398 64 D HA 0.341 5.094 4.640 0.188 0.000 0.247 64 D C 1.100 177.348 176.300 -0.087 0.000 1.227 64 D CA 0.120 54.139 54.000 0.031 0.000 0.980 64 D CB 0.614 41.507 40.800 0.155 0.000 1.106 64 D HN 0.667 nan 8.370 nan 0.000 0.493 65 G N -0.665 108.052 108.800 -0.138 0.000 2.421 65 G HA2 -0.156 3.917 3.960 0.188 0.000 0.217 65 G HA3 -0.156 3.917 3.960 0.188 0.000 0.217 65 G C 1.414 176.053 174.900 -0.435 0.000 1.143 65 G CA 0.178 45.136 45.100 -0.236 0.000 0.784 65 G HN 0.454 nan 8.290 nan 0.000 0.541 66 L N 0.038 120.805 121.223 -0.760 0.000 2.027 66 L HA -0.014 4.439 4.340 0.188 0.000 0.206 66 L C 2.849 179.511 176.870 -0.348 0.000 1.074 66 L CA 1.258 55.661 54.840 -0.728 0.000 0.745 66 L CB -0.209 41.293 42.059 -0.929 0.000 0.898 66 L HN 0.187 nan 8.230 nan 0.000 0.433 67 E N -0.070 119.986 120.200 -0.240 0.000 2.085 67 E HA -0.265 4.198 4.350 0.188 0.000 0.194 67 E C 2.047 178.570 176.600 -0.128 0.000 0.994 67 E CA 1.154 57.472 56.400 -0.137 0.000 0.801 67 E CB -0.392 29.260 29.700 -0.080 0.000 0.743 67 E HN 0.333 nan 8.360 nan 0.000 0.453 68 L N 1.177 122.316 121.223 -0.140 0.000 2.012 68 L HA -0.185 4.268 4.340 0.188 0.000 0.210 68 L C 2.379 179.169 176.870 -0.133 0.000 1.073 68 L CA 1.445 56.212 54.840 -0.123 0.000 0.748 68 L CB -0.905 41.082 42.059 -0.119 0.000 0.891 68 L HN 0.136 nan 8.230 nan 0.000 0.431 69 L N -0.067 121.055 121.223 -0.168 0.000 1.989 69 L HA -0.256 4.197 4.340 0.188 0.000 0.211 69 L C 2.500 179.292 176.870 -0.129 0.000 1.071 69 L CA 2.055 56.801 54.840 -0.158 0.000 0.749 69 L CB -0.888 41.056 42.059 -0.193 0.000 0.890 69 L HN 0.302 nan 8.230 nan 0.000 0.431 70 K N -1.224 119.097 120.400 -0.131 0.000 2.063 70 K HA -0.165 4.268 4.320 0.188 0.000 0.208 70 K C 1.871 178.423 176.600 -0.080 0.000 1.048 70 K CA 2.033 58.261 56.287 -0.098 0.000 0.928 70 K CB -0.494 31.950 32.500 -0.094 0.000 0.713 70 K HN 0.470 nan 8.250 nan 0.000 0.442 71 T N 1.712 116.217 114.554 -0.081 0.000 2.674 71 T HA -0.120 4.343 4.350 0.188 0.000 0.265 71 T C 1.956 176.617 174.700 -0.066 0.000 1.039 71 T CA 1.265 63.325 62.100 -0.066 0.000 1.150 71 T CB -0.265 68.564 68.868 -0.064 0.000 0.864 71 T HN 0.122 nan 8.240 nan 0.000 0.427 72 I N 0.651 121.173 120.570 -0.079 0.000 2.151 72 I HA -0.227 4.056 4.170 0.188 0.000 0.243 72 I C 2.860 178.934 176.117 -0.072 0.000 1.080 72 I CA 1.298 62.550 61.300 -0.079 0.000 1.339 72 I CB -0.275 37.665 38.000 -0.099 0.000 1.039 72 I HN 0.070 nan 8.210 nan 0.000 0.409 73 R N 0.551 121.005 120.500 -0.076 0.000 2.148 73 R HA -0.033 4.420 4.340 0.188 0.000 0.227 73 R C 2.108 178.376 176.300 -0.053 0.000 1.103 73 R CA 1.396 57.456 56.100 -0.067 0.000 0.983 73 R CB -0.548 29.711 30.300 -0.069 0.000 0.874 73 R HN 0.393 nan 8.270 nan 0.000 0.451 74 A N 0.555 123.345 122.820 -0.050 0.000 2.178 74 A HA -0.030 4.403 4.320 0.188 0.000 0.211 74 A C 0.601 178.165 177.584 -0.035 0.000 1.157 74 A CA -0.038 51.975 52.037 -0.039 0.000 0.780 74 A CB 0.073 19.050 19.000 -0.038 0.000 0.828 74 A HN 0.048 nan 8.150 nan 0.000 0.476 75 D N 0.034 120.412 120.400 -0.038 0.000 2.316 75 D HA 0.323 5.076 4.640 0.188 0.000 0.245 75 D C 1.320 177.602 176.300 -0.030 0.000 1.171 75 D CA 0.493 54.474 54.000 -0.032 0.000 0.856 75 D CB 1.439 42.219 40.800 -0.034 0.000 1.090 75 D HN 0.083 nan 8.370 nan 0.000 0.476 76 G N 2.994 111.780 108.800 -0.024 0.000 2.470 76 G HA2 -0.202 3.871 3.960 0.188 0.000 0.220 76 G HA3 -0.202 3.871 3.960 0.188 0.000 0.220 76 G C 1.292 176.180 174.900 -0.020 0.000 1.121 76 G CA 0.829 45.916 45.100 -0.021 0.000 0.766 76 G HN 0.580 nan 8.290 nan 0.000 0.553 77 A N 0.508 123.317 122.820 -0.018 0.000 2.119 77 A HA 0.302 4.735 4.320 0.188 0.000 0.216 77 A C 1.959 179.532 177.584 -0.018 0.000 1.152 77 A CA 1.390 53.419 52.037 -0.014 0.000 0.708 77 A CB -0.245 18.750 19.000 -0.009 0.000 0.805 77 A HN 0.546 nan 8.150 nan 0.000 0.460 78 M N -1.931 117.653 119.600 -0.027 0.000 2.621 78 M HA 0.171 4.764 4.480 0.188 0.000 0.421 78 M C 1.076 177.345 176.300 -0.052 0.000 1.180 78 M CA 0.565 55.843 55.300 -0.037 0.000 0.875 78 M CB 0.047 32.623 32.600 -0.039 0.000 1.572 78 M HN 0.166 nan 8.290 nan 0.000 0.541 79 S N 1.372 117.044 115.700 -0.046 0.000 2.400 79 S HA -0.061 4.522 4.470 0.188 0.000 0.232 79 S C 1.648 176.211 174.600 -0.062 0.000 1.025 79 S CA 1.369 59.538 58.200 -0.051 0.000 0.993 79 S CB -0.327 62.849 63.200 -0.040 0.000 0.808 79 S HN 0.639 nan 8.310 nan 0.000 0.478 80 A N 0.208 122.992 122.820 -0.061 0.000 2.348 80 A HA 0.547 4.980 4.320 0.188 0.000 0.224 80 A C 0.514 178.037 177.584 -0.101 0.000 1.227 80 A CA -0.549 51.446 52.037 -0.070 0.000 0.885 80 A CB -0.255 18.715 19.000 -0.050 0.000 0.933 80 A HN 0.438 nan 8.150 nan 0.000 0.506 81 L N 1.922 123.079 121.223 -0.110 0.000 2.601 81 L HA 0.176 4.629 4.340 0.188 0.000 0.277 81 L C -2.390 174.327 176.870 -0.255 0.000 1.219 81 L CA -1.428 53.319 54.840 -0.155 0.000 0.915 81 L CB -0.046 41.938 42.059 -0.126 0.000 1.160 81 L HN 0.023 nan 8.230 nan 0.000 0.494 82 P HA 0.081 nan 4.420 nan 0.000 0.264 82 P C -1.233 175.648 177.300 -0.698 0.000 1.193 82 P CA 0.095 62.793 63.100 -0.669 0.000 0.763 82 P CB 0.573 31.546 31.700 -1.211 0.000 0.810 83 V N 5.077 124.713 119.914 -0.463 0.000 2.447 83 V HA 0.252 4.485 4.120 0.188 0.000 0.292 83 V C -0.265 175.717 176.094 -0.187 0.000 1.021 83 V CA -0.672 61.451 62.300 -0.295 0.000 0.850 83 V CB 1.620 33.327 31.823 -0.193 0.000 1.005 83 V HN 0.340 nan 8.190 nan 0.000 0.426 84 L N 6.550 127.728 121.223 -0.076 0.000 2.272 84 L HA 0.635 5.088 4.340 0.188 0.000 0.289 84 L C -0.109 176.723 176.870 -0.063 0.000 1.032 84 L CA -0.014 54.827 54.840 0.002 0.000 0.810 84 L CB 1.241 43.391 42.059 0.151 0.000 1.205 84 L HN 0.498 nan 8.230 nan 0.000 0.422 85 M N 5.702 125.223 119.600 -0.132 0.000 2.185 85 M HA 0.361 4.954 4.480 0.188 0.000 0.357 85 M C -0.712 175.388 176.300 -0.333 0.000 1.260 85 M CA -0.255 54.891 55.300 -0.256 0.000 1.124 85 M CB 1.158 33.505 32.600 -0.422 0.000 1.600 85 M HN 0.324 nan 8.290 nan 0.000 0.467 86 V N 2.556 122.312 119.914 -0.264 0.000 2.398 86 V HA 0.534 4.767 4.120 0.188 0.000 0.282 86 V C -0.166 175.845 176.094 -0.138 0.000 1.014 86 V CA -0.444 61.703 62.300 -0.255 0.000 0.838 86 V CB 1.653 33.308 31.823 -0.280 0.000 1.018 86 V HN 0.984 nan 8.190 nan 0.000 0.432 87 T N 2.726 117.201 114.554 -0.132 0.000 2.923 87 T HA 0.624 5.087 4.350 0.188 0.000 0.311 87 T C 0.906 175.604 174.700 -0.004 0.000 1.183 87 T CA 0.453 62.522 62.100 -0.052 0.000 1.020 87 T CB 2.090 70.961 68.868 0.005 0.000 1.165 87 T HN 0.663 nan 8.240 nan 0.000 0.482 88 A N 1.986 124.769 122.820 -0.062 0.000 2.121 88 A HA 0.118 4.551 4.320 0.188 0.000 0.218 88 A C 0.730 178.287 177.584 -0.044 0.000 1.154 88 A CA 0.756 52.760 52.037 -0.055 0.000 0.679 88 A CB -1.073 17.864 19.000 -0.105 0.000 0.795 88 A HN 0.933 nan 8.150 nan 0.000 0.458 89 H N -0.465 118.592 119.070 -0.022 0.000 3.138 89 H HA 0.278 4.946 4.556 0.187 0.000 0.275 89 H C 1.154 176.537 175.328 0.093 0.000 0.997 89 H CA 0.013 56.019 56.048 -0.071 0.000 1.460 89 H CB 0.736 30.308 29.762 -0.316 0.000 1.524 89 H HN 0.357 nan 8.280 nan 0.000 0.532 90 A N 4.213 127.130 122.820 0.162 0.000 2.288 90 A HA 0.069 4.502 4.320 0.188 0.000 0.216 90 A C 0.772 178.376 177.584 0.033 0.000 1.199 90 A CA -0.237 51.867 52.037 0.112 0.000 0.891 90 A CB 0.283 19.329 19.000 0.077 0.000 0.923 90 A HN 0.513 nan 8.150 nan 0.000 0.500 91 K N 0.735 121.133 120.400 -0.004 0.000 2.295 91 K HA 0.162 4.595 4.320 0.188 0.000 0.270 91 K C 0.367 176.925 176.600 -0.069 0.000 1.011 91 K CA -0.481 55.779 56.287 -0.046 0.000 0.953 91 K CB 0.666 33.120 32.500 -0.078 0.000 0.956 91 K HN -0.062 nan 8.250 nan 0.000 0.477 92 K N 1.886 122.248 120.400 -0.064 0.000 2.097 92 K HA -0.137 4.296 4.320 0.188 0.000 0.206 92 K C 1.530 178.089 176.600 -0.069 0.000 1.049 92 K CA 1.437 57.678 56.287 -0.076 0.000 0.933 92 K CB 0.054 32.522 32.500 -0.054 0.000 0.717 92 K HN 0.507 nan 8.250 nan 0.000 0.442 93 E N 0.944 121.112 120.200 -0.053 0.000 2.153 93 E HA -0.110 4.353 4.350 0.188 0.000 0.194 93 E C 1.619 178.217 176.600 -0.002 0.000 0.988 93 E CA 0.628 57.010 56.400 -0.031 0.000 0.811 93 E CB -0.217 29.463 29.700 -0.034 0.000 0.746 93 E HN 0.311 nan 8.360 nan 0.000 0.466 94 N N 0.763 119.436 118.700 -0.046 0.000 2.106 94 N HA -0.084 4.769 4.740 0.188 0.000 0.188 94 N C 2.158 177.794 175.510 0.211 0.000 1.029 94 N CA 0.788 53.858 53.050 0.034 0.000 0.848 94 N CB -0.289 38.066 38.487 -0.220 0.000 1.007 94 N HN 0.224 nan 8.380 nan 0.000 0.423 95 I N 1.180 121.690 120.570 -0.101 0.000 2.226 95 I HA -0.197 4.086 4.170 0.188 0.000 0.245 95 I C 2.089 178.132 176.117 -0.125 0.000 1.100 95 I CA 0.788 61.846 61.300 -0.404 0.000 1.374 95 I CB -0.216 37.441 38.000 -0.572 0.000 1.057 95 I HN 0.012 nan 8.210 nan 0.000 0.413 96 I N 0.867 121.404 120.570 -0.055 0.000 2.127 96 I HA -0.327 3.956 4.170 0.188 0.000 0.241 96 I C 2.833 178.973 176.117 0.038 0.000 1.075 96 I CA 1.553 62.846 61.300 -0.011 0.000 1.334 96 I CB -0.533 37.461 38.000 -0.010 0.000 1.040 96 I HN 0.195 nan 8.210 nan 0.000 0.405 97 A N 0.634 123.513 122.820 0.098 0.000 1.883 97 A HA -0.205 4.228 4.320 0.188 0.000 0.217 97 A C 2.514 180.142 177.584 0.074 0.000 1.186 97 A CA 2.119 54.225 52.037 0.115 0.000 0.624 97 A CB -0.930 18.207 19.000 0.230 0.000 0.822 97 A HN 0.458 nan 8.150 nan 0.000 0.444 98 A N -0.377 122.527 122.820 0.140 0.000 1.897 98 A HA 0.244 4.677 4.320 0.188 0.000 0.215 98 A C 2.511 180.134 177.584 0.065 0.000 1.181 98 A CA 1.897 53.982 52.037 0.081 0.000 0.620 98 A CB -1.019 18.166 19.000 0.308 0.000 0.821 98 A HN 1.041 nan 8.150 nan 0.000 0.443 99 A N -0.900 121.961 122.820 0.068 0.000 1.865 99 A HA -0.221 4.212 4.320 0.188 0.000 0.217 99 A C 2.124 179.711 177.584 0.005 0.000 1.191 99 A CA 1.769 53.823 52.037 0.029 0.000 0.623 99 A CB -0.552 18.448 19.000 -0.000 0.000 0.826 99 A HN 0.475 nan 8.150 nan 0.000 0.444 100 Q N -0.723 119.078 119.800 0.002 0.000 2.170 100 Q HA -0.067 4.386 4.340 0.188 0.000 0.203 100 Q C 2.226 178.215 176.000 -0.019 0.000 0.976 100 Q CA 1.457 57.255 55.803 -0.008 0.000 0.858 100 Q CB -0.655 28.081 28.738 -0.003 0.000 0.907 100 Q HN 0.670 nan 8.270 nan 0.000 0.433 101 A N -0.378 122.425 122.820 -0.028 0.000 2.209 101 A HA 0.233 4.666 4.320 0.188 0.000 0.212 101 A C 1.404 178.954 177.584 -0.057 0.000 1.158 101 A CA 1.225 53.231 52.037 -0.052 0.000 0.742 101 A CB -0.177 18.770 19.000 -0.088 0.000 0.790 101 A HN 0.442 nan 8.150 nan 0.000 0.472 102 G N -2.459 106.316 108.800 -0.042 0.000 2.154 102 G HA2 0.205 4.278 3.960 0.188 0.000 0.186 102 G HA3 0.205 4.278 3.960 0.188 0.000 0.186 102 G C 0.328 175.197 174.900 -0.052 0.000 1.000 102 G CA 0.016 45.087 45.100 -0.047 0.000 0.664 102 G HN 1.507 nan 8.290 nan 0.000 0.513 103 A N 0.419 123.220 122.820 -0.031 0.000 2.565 103 A HA 0.598 5.031 4.320 0.188 0.000 0.237 103 A C 1.590 179.161 177.584 -0.022 0.000 1.053 103 A CA 1.360 53.385 52.037 -0.020 0.000 0.755 103 A CB 0.327 19.366 19.000 0.065 0.000 0.980 103 A HN 1.030 nan 8.150 nan 0.000 0.506 104 S N 1.099 116.764 115.700 -0.059 0.000 2.436 104 S HA 0.329 4.912 4.470 0.188 0.000 0.228 104 S C 0.980 175.574 174.600 -0.010 0.000 1.014 104 S CA 0.834 58.995 58.200 -0.064 0.000 0.950 104 S CB -0.017 63.092 63.200 -0.152 0.000 0.784 104 S HN 1.462 nan 8.310 nan 0.000 0.504 105 G N -0.776 108.037 108.800 0.022 0.000 2.550 105 G HA2 0.558 4.631 3.960 0.188 0.000 0.293 105 G HA3 0.558 4.631 3.960 0.188 0.000 0.293 105 G C -2.282 172.703 174.900 0.140 0.000 1.402 105 G CA -0.696 44.447 45.100 0.071 0.000 0.784 105 G HN 0.124 nan 8.290 nan 0.000 0.482 106 Y N -0.187 120.109 120.300 -0.007 0.000 2.348 106 Y HA 0.533 5.197 4.550 0.190 0.000 0.321 106 Y C -1.213 174.682 175.900 -0.009 0.000 1.163 106 Y CA -0.763 57.342 58.100 0.009 0.000 1.070 106 Y CB 2.034 40.519 38.460 0.042 0.000 1.250 106 Y HN 0.486 nan 8.280 nan 0.000 0.425 107 V N 6.737 126.661 119.914 0.016 0.000 2.540 107 V HA 0.458 4.691 4.120 0.188 0.000 0.302 107 V C -0.690 175.418 176.094 0.023 0.000 1.035 107 V CA -0.882 61.414 62.300 -0.007 0.000 0.873 107 V CB 1.747 33.419 31.823 -0.251 0.000 0.992 107 V HN 0.555 nan 8.190 nan 0.000 0.428 108 V N 5.227 125.243 119.914 0.169 0.000 2.465 108 V HA 0.337 4.570 4.120 0.188 0.000 0.279 108 V C 0.333 176.556 176.094 0.215 0.000 1.045 108 V CA -0.816 61.603 62.300 0.199 0.000 0.938 108 V CB 1.346 33.300 31.823 0.218 0.000 0.986 108 V HN 0.801 nan 8.190 nan 0.000 0.467 109 K N 5.959 126.482 120.400 0.205 0.000 2.218 109 K HA 0.381 4.814 4.320 0.188 0.000 0.276 109 K C -2.237 174.437 176.600 0.124 0.000 1.022 109 K CA -1.254 55.181 56.287 0.246 0.000 0.946 109 K CB 0.598 33.206 32.500 0.180 0.000 1.000 109 K HN 0.515 nan 8.250 nan 0.000 0.468 110 P HA 0.112 nan 4.420 nan 0.000 0.275 110 P C -1.088 176.274 177.300 0.103 0.000 1.228 110 P CA -0.258 62.856 63.100 0.023 0.000 0.786 110 P CB 0.378 32.049 31.700 -0.048 0.000 0.927 111 F N -1.160 118.796 119.950 0.009 0.000 2.593 111 F HA 0.701 5.342 4.527 0.191 0.000 0.320 111 F C 0.182 175.986 175.800 0.007 0.000 1.060 111 F CA -1.067 56.941 58.000 0.012 0.000 0.940 111 F CB 0.946 39.955 39.000 0.014 0.000 1.268 111 F HN 0.334 nan 8.300 nan 0.000 0.475 112 T N -1.154 113.493 114.554 0.155 0.000 2.902 112 T HA 0.578 5.041 4.350 0.188 0.000 0.280 112 T C 1.036 175.843 174.700 0.177 0.000 0.992 112 T CA -0.239 61.900 62.100 0.065 0.000 1.015 112 T CB 1.490 70.396 68.868 0.064 0.000 1.044 112 T HN 1.044 nan 8.240 nan 0.000 0.520 113 A N 1.213 124.084 122.820 0.086 0.000 1.940 113 A HA 0.117 4.550 4.320 0.188 0.000 0.219 113 A C 2.610 180.261 177.584 0.111 0.000 1.176 113 A CA 1.976 54.081 52.037 0.112 0.000 0.631 113 A CB -1.557 17.474 19.000 0.052 0.000 0.814 113 A HN 1.258 nan 8.150 nan 0.000 0.446 114 A N -1.167 121.703 122.820 0.085 0.000 1.902 114 A HA -0.090 4.343 4.320 0.188 0.000 0.217 114 A C 2.315 179.945 177.584 0.077 0.000 1.181 114 A CA 2.306 54.385 52.037 0.069 0.000 0.623 114 A CB -1.276 17.756 19.000 0.053 0.000 0.818 114 A HN 0.429 nan 8.150 nan 0.000 0.443 115 T N 0.014 114.632 114.554 0.105 0.000 2.708 115 T HA -0.141 4.322 4.350 0.188 0.000 0.266 115 T C 1.847 176.577 174.700 0.051 0.000 1.037 115 T CA 1.565 63.720 62.100 0.093 0.000 1.146 115 T CB -0.375 68.577 68.868 0.139 0.000 0.865 115 T HN 0.314 nan 8.240 nan 0.000 0.435 116 L N 1.227 122.497 121.223 0.078 0.000 2.017 116 L HA -0.057 4.396 4.340 0.188 0.000 0.208 116 L C 2.512 179.363 176.870 -0.032 0.000 1.073 116 L CA 1.951 56.772 54.840 -0.033 0.000 0.745 116 L CB -0.519 41.545 42.059 0.008 0.000 0.894 116 L HN 0.297 nan 8.230 nan 0.000 0.432 117 E N -0.636 119.576 120.200 0.021 0.000 2.077 117 E HA -0.264 4.199 4.350 0.188 0.000 0.193 117 E C 1.948 178.557 176.600 0.015 0.000 0.989 117 E CA 1.509 57.925 56.400 0.028 0.000 0.800 117 E CB -0.098 29.637 29.700 0.058 0.000 0.746 117 E HN 0.655 nan 8.360 nan 0.000 0.452 118 E N 0.057 120.268 120.200 0.020 0.000 2.051 118 E HA -0.177 4.286 4.350 0.188 0.000 0.192 118 E C 2.117 178.711 176.600 -0.010 0.000 0.991 118 E CA 1.019 57.430 56.400 0.018 0.000 0.799 118 E CB 0.105 29.822 29.700 0.029 0.000 0.748 118 E HN 0.056 nan 8.360 nan 0.000 0.449 119 K N 0.571 120.952 120.400 -0.030 0.000 2.167 119 K HA -0.016 4.417 4.320 0.188 0.000 0.203 119 K C 2.194 178.730 176.600 -0.107 0.000 1.052 119 K CA 0.559 56.819 56.287 -0.045 0.000 0.956 119 K CB -0.275 32.203 32.500 -0.036 0.000 0.735 119 K HN 0.175 nan 8.250 nan 0.000 0.451 120 L N 1.347 122.457 121.223 -0.188 0.000 1.994 120 L HA -0.217 4.236 4.340 0.188 0.000 0.208 120 L C 1.960 178.440 176.870 -0.651 0.000 1.071 120 L CA 1.192 55.754 54.840 -0.464 0.000 0.745 120 L CB -0.530 41.238 42.059 -0.484 0.000 0.892 120 L HN 0.178 nan 8.230 nan 0.000 0.431 121 N N 0.152 118.708 118.700 -0.240 0.000 2.166 121 N HA -0.218 4.635 4.740 0.188 0.000 0.186 121 N C 1.738 177.262 175.510 0.024 0.000 1.019 121 N CA 1.163 54.223 53.050 0.018 0.000 0.856 121 N CB -0.205 38.361 38.487 0.132 0.000 0.993 121 N HN 0.316 nan 8.380 nan 0.000 0.426 122 K N 0.923 121.313 120.400 -0.018 0.000 2.063 122 K HA -0.053 4.380 4.320 0.188 0.000 0.208 122 K C 1.999 178.613 176.600 0.022 0.000 1.048 122 K CA 0.968 57.264 56.287 0.015 0.000 0.928 122 K CB -0.084 32.421 32.500 0.009 0.000 0.713 122 K HN 0.084 nan 8.250 nan 0.000 0.442 123 I N 0.351 120.904 120.570 -0.029 0.000 2.202 123 I HA -0.251 4.032 4.170 0.188 0.000 0.242 123 I C 1.914 178.113 176.117 0.136 0.000 1.091 123 I CA 0.920 62.234 61.300 0.023 0.000 1.368 123 I CB -0.332 37.700 38.000 0.053 0.000 1.058 123 I HN 0.067 nan 8.210 nan 0.000 0.410 124 F N 1.371 121.425 119.950 0.173 0.000 2.091 124 F HA -0.273 4.361 4.527 0.179 0.000 0.299 124 F C 2.630 178.487 175.800 0.096 0.000 1.103 124 F CA 1.843 59.930 58.000 0.144 0.000 1.228 124 F CB -1.169 37.912 39.000 0.134 0.000 0.984 124 F HN 0.144 nan 8.300 nan 0.000 0.477 125 E N 0.899 121.258 120.200 0.265 0.000 2.072 125 E HA -0.225 4.238 4.350 0.188 0.000 0.191 125 E C 2.094 178.762 176.600 0.114 0.000 0.985 125 E CA 1.498 57.994 56.400 0.160 0.000 0.801 125 E CB -0.208 29.566 29.700 0.123 0.000 0.750 125 E HN 0.113 nan 8.360 nan 0.000 0.452 126 K N 0.104 120.563 120.400 0.099 0.000 2.097 126 K HA -0.022 4.411 4.320 0.188 0.000 0.206 126 K C 1.700 178.340 176.600 0.068 0.000 1.049 126 K CA 1.448 57.775 56.287 0.067 0.000 0.933 126 K CB -0.236 32.292 32.500 0.047 0.000 0.717 126 K HN 0.308 nan 8.250 nan 0.000 0.442 127 L N -0.808 120.474 121.223 0.097 0.000 2.592 127 L HA 0.241 4.694 4.340 0.188 0.000 0.227 127 L C 0.760 177.681 176.870 0.085 0.000 1.127 127 L CA 0.233 55.123 54.840 0.083 0.000 0.884 127 L CB 0.012 42.129 42.059 0.097 0.000 1.065 127 L HN 0.512 nan 8.230 nan 0.000 0.457 128 G N 0.810 109.667 108.800 0.096 0.000 2.246 128 G HA2 -0.301 3.772 3.960 0.188 0.000 0.273 128 G HA3 -0.301 3.772 3.960 0.188 0.000 0.273 128 G C 0.166 175.113 174.900 0.078 0.000 1.055 128 G CA 0.301 45.448 45.100 0.077 0.000 0.851 128 G HN 0.261 nan 8.290 nan 0.000 0.500 129 M N 0.000 119.672 119.600 0.120 0.000 2.572 129 M HA 0.000 4.593 4.480 0.188 0.000 0.227 129 M CA 0.000 55.342 55.300 0.070 0.000 0.988 129 M CB 0.000 32.686 32.600 0.144 0.000 1.302 129 M HN 0.000 nan 8.290 nan 0.000 0.411