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 1f4y_1_L DATA FIRST_RESID 1 DATA SEQUENCE QAVVTQESAL TTSPGETVTL TcRSSTGTVT TSNYANWVQE KPDHLFTGLI DATA SEQUENCE GATNNRAAGV PVRFSGSLIG GKAALTITGA QTEDEAIYFc ALWYSGHWVF DATA SEQUENCE GGGTKLTVLG QPKSSPSVTL FPPSSEELET NKATLVcTIT DFYPGVVTVD DATA SEQUENCE WKVDGTPVTQ GMETTQPSKQ SNNKYMASSY LTLTARAWER HSSYScQVTH DATA SEQUENCE EGHTVEKSLS 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.868 176.000 -0.220 0.000 1.003 1 Q CA 0.000 55.677 55.803 -0.210 0.000 1.022 1 Q CB 0.000 28.582 28.738 -0.260 0.000 1.108 2 A N -1.359 121.249 122.820 -0.352 0.000 3.028 2 A HA -0.025 4.295 4.320 -0.000 0.000 0.248 2 A C -0.328 177.175 177.584 -0.134 0.000 1.316 2 A CA 0.774 52.650 52.037 -0.269 0.000 1.003 2 A CB -2.214 16.703 19.000 -0.139 0.000 1.148 2 A HN 1.114 nan 8.150 nan 0.000 0.828 3 V N 0.359 120.221 119.914 -0.087 0.000 2.483 3 V HA 0.604 4.724 4.120 -0.000 0.000 0.295 3 V C 0.081 176.190 176.094 0.025 0.000 1.035 3 V CA -0.087 62.207 62.300 -0.010 0.000 0.896 3 V CB 1.868 33.693 31.823 0.004 0.000 0.986 3 V HN 0.634 nan 8.190 nan 0.000 0.447 4 V N 4.211 124.161 119.914 0.060 0.000 2.447 4 V HA 0.510 4.630 4.120 -0.000 0.000 0.292 4 V C 0.036 176.174 176.094 0.073 0.000 1.021 4 V CA -0.525 61.824 62.300 0.081 0.000 0.850 4 V CB 1.890 33.775 31.823 0.103 0.000 1.005 4 V HN 0.997 nan 8.190 nan 0.000 0.426 5 T N 2.202 116.793 114.554 0.063 0.000 2.940 5 T HA 0.856 5.206 4.350 -0.000 0.000 0.288 5 T C -0.710 174.027 174.700 0.061 0.000 1.033 5 T CA -0.732 61.404 62.100 0.059 0.000 1.033 5 T CB 2.357 71.256 68.868 0.051 0.000 1.079 5 T HN 0.588 nan 8.240 nan 0.000 0.496 6 Q N 0.356 120.192 119.800 0.059 0.000 2.418 6 Q HA 0.413 4.753 4.340 -0.000 0.000 0.282 6 Q C -1.191 174.844 176.000 0.060 0.000 1.044 6 Q CA -1.089 54.757 55.803 0.072 0.000 0.813 6 Q CB 2.215 30.991 28.738 0.065 0.000 1.428 6 Q HN 0.653 nan 8.270 nan 0.000 0.402 7 E N 0.501 120.742 120.200 0.069 0.000 2.458 7 E HA -0.068 4.282 4.350 -0.000 0.000 0.264 7 E C 0.443 177.062 176.600 0.032 0.000 1.097 7 E CA 0.445 56.873 56.400 0.047 0.000 0.973 7 E CB 0.537 30.263 29.700 0.043 0.000 0.963 7 E HN 0.571 nan 8.360 nan 0.000 0.451 8 S N 0.263 115.975 115.700 0.019 0.000 2.475 8 S HA 0.411 4.880 4.470 -0.000 0.000 0.224 8 S C 0.071 174.672 174.600 0.002 0.000 1.042 8 S CA 0.461 58.665 58.200 0.007 0.000 0.935 8 S CB 0.346 63.552 63.200 0.010 0.000 0.801 8 S HN 0.578 nan 8.310 nan 0.000 0.509 9 A N 1.217 124.039 122.820 0.003 0.000 2.540 9 A HA 0.660 4.980 4.320 -0.000 0.000 0.297 9 A C -1.776 175.804 177.584 -0.006 0.000 1.056 9 A CA -0.604 51.430 52.037 -0.005 0.000 0.700 9 A CB 1.085 20.072 19.000 -0.022 0.000 1.280 9 A HN 0.283 nan 8.150 nan 0.000 0.398 10 L N 0.885 122.105 121.223 -0.005 0.000 2.393 10 L HA 0.827 5.167 4.340 -0.000 0.000 0.260 10 L C -0.285 176.574 176.870 -0.018 0.000 1.002 10 L CA -0.187 54.646 54.840 -0.012 0.000 0.818 10 L CB 2.027 44.079 42.059 -0.012 0.000 1.369 10 L HN 0.808 nan 8.230 nan 0.000 0.412 11 T N 0.517 115.056 114.554 -0.025 0.000 2.921 11 T HA 0.626 4.975 4.350 -0.000 0.000 0.297 11 T C -0.403 174.289 174.700 -0.014 0.000 1.013 11 T CA -0.367 61.718 62.100 -0.025 0.000 0.990 11 T CB 2.356 71.194 68.868 -0.049 0.000 1.023 11 T HN 0.648 nan 8.240 nan 0.000 0.447 12 T N 1.219 115.774 114.554 0.001 0.000 2.865 12 T HA 0.714 5.064 4.350 -0.000 0.000 0.294 12 T C -0.696 174.013 174.700 0.015 0.000 1.119 12 T CA -0.533 61.565 62.100 -0.003 0.000 1.007 12 T CB 1.306 70.163 68.868 -0.018 0.000 1.225 12 T HN 0.564 nan 8.240 nan 0.000 0.515 13 S N 2.347 118.051 115.700 0.007 0.000 2.690 13 S HA 0.662 5.132 4.470 -0.000 0.000 0.291 13 S C -2.704 171.903 174.600 0.011 0.000 1.138 13 S CA -1.327 56.884 58.200 0.019 0.000 1.013 13 S CB 0.943 64.152 63.200 0.014 0.000 1.053 13 S HN 0.574 nan 8.310 nan 0.000 0.539 14 P HA 0.265 nan 4.420 nan 0.000 0.267 14 P C 1.090 178.385 177.300 -0.007 0.000 1.200 14 P CA 0.968 64.073 63.100 0.008 0.000 0.772 14 P CB 0.144 31.853 31.700 0.015 0.000 0.855 15 G N 0.721 109.510 108.800 -0.019 0.000 2.363 15 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.238 15 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.238 15 G C 0.250 175.127 174.900 -0.038 0.000 1.062 15 G CA -0.058 45.025 45.100 -0.028 0.000 0.629 15 G HN 0.573 nan 8.290 nan 0.000 0.514 16 E N 0.293 120.470 120.200 -0.037 0.000 2.405 16 E HA 0.534 4.884 4.350 -0.000 0.000 0.253 16 E C -0.292 176.268 176.600 -0.066 0.000 1.257 16 E CA 0.189 56.562 56.400 -0.045 0.000 0.960 16 E CB 0.566 30.245 29.700 -0.035 0.000 1.077 16 E HN 0.111 nan 8.360 nan 0.000 0.512 17 T N 0.497 115.009 114.554 -0.070 0.000 2.863 17 T HA 0.474 4.824 4.350 -0.000 0.000 0.285 17 T C -1.030 173.613 174.700 -0.094 0.000 1.009 17 T CA -0.626 61.417 62.100 -0.095 0.000 0.989 17 T CB 1.187 70.001 68.868 -0.090 0.000 1.004 17 T HN 0.192 nan 8.240 nan 0.000 0.455 18 V N 2.467 122.308 119.914 -0.122 0.000 2.789 18 V HA 0.675 4.795 4.120 -0.000 0.000 0.311 18 V C -0.073 175.930 176.094 -0.151 0.000 1.073 18 V CA -0.879 61.350 62.300 -0.118 0.000 0.921 18 V CB 2.312 34.065 31.823 -0.118 0.000 1.009 18 V HN 0.898 nan 8.190 nan 0.000 0.426 19 T N 4.689 119.167 114.554 -0.126 0.000 2.912 19 T HA 0.813 5.163 4.350 -0.000 0.000 0.288 19 T C -0.862 173.766 174.700 -0.120 0.000 1.030 19 T CA -0.495 61.520 62.100 -0.141 0.000 1.020 19 T CB 1.303 70.111 68.868 -0.100 0.000 1.056 19 T HN 0.491 nan 8.240 nan 0.000 0.480 20 L N 2.609 123.755 121.223 -0.128 0.000 2.470 20 L HA 0.551 4.890 4.340 -0.000 0.000 0.268 20 L C 0.423 177.349 176.870 0.093 0.000 0.964 20 L CA -1.017 53.808 54.840 -0.026 0.000 0.839 20 L CB 2.179 44.211 42.059 -0.044 0.000 1.276 20 L HN 0.781 nan 8.230 nan 0.000 0.403 21 T N -1.510 113.154 114.554 0.183 0.000 2.889 21 T HA 0.615 4.964 4.350 -0.000 0.000 0.278 21 T C -0.496 174.415 174.700 0.352 0.000 0.995 21 T CA -0.733 61.524 62.100 0.261 0.000 0.966 21 T CB 2.162 71.112 68.868 0.138 0.000 1.237 21 T HN 0.659 nan 8.240 nan 0.000 0.591 22 c N 1.791 120.552 118.600 0.269 0.000 2.620 22 c HA 0.713 5.283 4.570 -0.000 0.000 0.356 22 c C -0.510 173.648 174.090 0.114 0.000 1.082 22 c CA -0.700 55.715 56.329 0.144 0.000 1.293 22 c CB 0.559 43.093 42.510 0.039 0.000 1.836 22 c HN 1.004 nan 8.230 nan 0.000 0.453 23 R N 3.270 123.825 120.500 0.091 0.000 2.486 23 R HA 0.726 5.066 4.340 -0.000 0.000 0.286 23 R C -0.364 175.986 176.300 0.084 0.000 0.999 23 R CA 0.108 56.257 56.100 0.081 0.000 0.993 23 R CB 1.819 32.160 30.300 0.067 0.000 1.084 23 R HN 0.817 nan 8.270 nan 0.000 0.487 24 S N 0.405 116.159 115.700 0.089 0.000 2.536 24 S HA 0.246 4.716 4.470 -0.000 0.000 0.298 24 S C 0.739 175.376 174.600 0.062 0.000 1.083 24 S CA -0.195 58.067 58.200 0.103 0.000 0.995 24 S CB 1.190 64.499 63.200 0.181 0.000 1.058 24 S HN 0.619 nan 8.310 nan 0.000 0.488 25 S N 2.319 118.037 115.700 0.031 0.000 2.562 25 S HA -0.005 4.465 4.470 -0.000 0.000 0.221 25 S C 1.465 176.064 174.600 -0.001 0.000 0.975 25 S CA 1.015 59.219 58.200 0.007 0.000 0.918 25 S CB -0.429 62.761 63.200 -0.017 0.000 0.772 25 S HN 0.700 nan 8.310 nan 0.000 0.531 26 T N 0.492 115.053 114.554 0.013 0.000 2.985 26 T HA 0.415 4.765 4.350 -0.000 0.000 0.266 26 T C 1.259 175.984 174.700 0.042 0.000 1.076 26 T CA 1.482 63.592 62.100 0.017 0.000 1.135 26 T CB -0.472 68.432 68.868 0.060 0.000 0.890 26 T HN 0.807 nan 8.240 nan 0.000 0.480 27 G N -0.093 108.740 108.800 0.055 0.000 2.169 27 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.173 27 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.173 27 G C 0.056 174.987 174.900 0.052 0.000 2.429 27 G CA 0.083 45.211 45.100 0.045 0.000 1.467 27 G HN 0.492 nan 8.290 nan 0.000 0.454 28 T N 0.479 115.067 114.554 0.057 0.000 2.924 28 T HA 0.652 5.002 4.350 -0.000 0.000 0.291 28 T C -0.776 173.955 174.700 0.053 0.000 1.045 28 T CA -0.304 61.825 62.100 0.047 0.000 1.015 28 T CB 2.718 71.604 68.868 0.031 0.000 1.103 28 T HN 0.640 nan 8.240 nan 0.000 0.496 29 V N 2.959 122.898 119.914 0.043 0.000 2.328 29 V HA 0.353 4.472 4.120 -0.000 0.000 0.278 29 V C 0.585 176.676 176.094 -0.005 0.000 1.021 29 V CA -0.402 61.915 62.300 0.028 0.000 0.838 29 V CB 1.090 32.943 31.823 0.050 0.000 0.999 29 V HN 1.053 nan 8.190 nan 0.000 0.447 30 T N 2.599 117.128 114.554 -0.042 0.000 2.865 30 T HA 0.138 4.488 4.350 -0.000 0.000 0.302 30 T C 1.501 176.136 174.700 -0.109 0.000 1.078 30 T CA 0.301 62.362 62.100 -0.064 0.000 0.942 30 T CB 0.724 69.544 68.868 -0.080 0.000 1.387 30 T HN 0.811 nan 8.240 nan 0.000 0.557 31 T N -2.025 112.440 114.554 -0.148 0.000 3.081 31 T HA 0.008 4.358 4.350 -0.000 0.000 0.255 31 T C 1.693 176.091 174.700 -0.502 0.000 1.113 31 T CA 0.554 62.509 62.100 -0.242 0.000 1.082 31 T CB -0.341 68.419 68.868 -0.180 0.000 0.939 31 T HN 0.504 nan 8.240 nan 0.000 0.506 32 S N 0.809 116.300 115.700 -0.347 0.000 2.743 32 S HA 0.224 4.693 4.470 -0.000 0.000 0.230 32 S C 0.533 175.026 174.600 -0.179 0.000 0.950 32 S CA -0.482 57.531 58.200 -0.312 0.000 0.976 32 S CB -0.886 62.264 63.200 -0.084 0.000 0.779 32 S HN 0.611 nan 8.310 nan 0.000 0.487 33 N N -0.173 118.370 118.700 -0.261 0.000 2.160 33 N HA 0.264 5.004 4.740 -0.000 0.000 0.226 33 N C -0.984 174.594 175.510 0.113 0.000 1.256 33 N CA -0.512 52.485 53.050 -0.089 0.000 0.890 33 N CB -0.032 38.303 38.487 -0.252 0.000 1.116 33 N HN 0.305 nan 8.380 nan 0.000 0.517 34 Y N 0.796 121.138 120.300 0.068 0.000 3.027 34 Y HA -0.327 4.222 4.550 -0.001 0.000 0.216 34 Y C 0.721 176.716 175.900 0.158 0.000 1.149 34 Y CA -0.041 58.117 58.100 0.098 0.000 1.127 34 Y CB -2.439 36.042 38.460 0.036 0.000 1.244 34 Y HN 0.141 nan 8.280 nan 0.000 0.565 35 A N 1.080 123.995 122.820 0.159 0.000 2.589 35 A HA -0.103 4.216 4.320 -0.000 0.000 0.265 35 A C 0.585 178.243 177.584 0.124 0.000 0.973 35 A CA 0.671 52.781 52.037 0.122 0.000 0.902 35 A CB -0.113 19.001 19.000 0.190 0.000 0.846 35 A HN 0.583 nan 8.150 nan 0.000 0.489 36 N N 1.373 120.034 118.700 -0.066 0.000 2.314 36 N HA 0.448 5.188 4.740 -0.000 0.000 0.304 36 N C -1.504 173.829 175.510 -0.294 0.000 1.073 36 N CA -0.177 52.823 53.050 -0.083 0.000 0.822 36 N CB 1.389 39.738 38.487 -0.230 0.000 1.280 36 N HN 0.692 nan 8.380 nan 0.000 0.489 37 W N 2.101 123.413 121.300 0.019 0.000 2.394 37 W HA 0.362 5.021 4.660 -0.001 0.000 0.312 37 W C -0.254 176.322 176.519 0.095 0.000 0.981 37 W CA -0.570 56.823 57.345 0.080 0.000 1.519 37 W CB 0.597 30.127 29.460 0.116 0.000 1.304 37 W HN 0.028 nan 8.180 nan 0.000 0.412 38 V N 2.534 122.585 119.914 0.230 0.000 2.649 38 V HA 0.184 4.304 4.120 -0.000 0.000 0.292 38 V C 0.295 176.570 176.094 0.302 0.000 1.055 38 V CA -0.780 61.666 62.300 0.244 0.000 1.023 38 V CB 1.177 33.141 31.823 0.234 0.000 0.992 38 V HN 0.436 nan 8.190 nan 0.000 0.480 39 Q N 2.616 122.510 119.800 0.157 0.000 2.271 39 Q HA 0.397 4.737 4.340 -0.000 0.000 0.258 39 Q C -0.515 175.452 176.000 -0.055 0.000 0.936 39 Q CA -0.469 55.290 55.803 -0.074 0.000 0.909 39 Q CB 1.407 30.034 28.738 -0.185 0.000 1.253 39 Q HN 0.876 nan 8.270 nan 0.000 0.440 40 E N 4.354 124.454 120.200 -0.166 0.000 2.183 40 E HA 0.214 4.564 4.350 -0.000 0.000 0.250 40 E C -1.088 175.322 176.600 -0.318 0.000 0.901 40 E CA -0.591 55.596 56.400 -0.355 0.000 0.741 40 E CB 0.708 30.238 29.700 -0.283 0.000 1.182 40 E HN 0.267 nan 8.360 nan 0.000 0.425 41 K N 4.007 124.223 120.400 -0.306 0.000 2.118 41 K HA 0.310 4.630 4.320 -0.000 0.000 0.267 41 K C -2.302 174.178 176.600 -0.199 0.000 0.991 41 K CA -2.292 53.874 56.287 -0.201 0.000 0.916 41 K CB 1.237 33.655 32.500 -0.136 0.000 1.041 41 K HN 0.464 nan 8.250 nan 0.000 0.455 42 P HA -0.193 nan 4.420 nan 0.000 0.228 42 P C -0.478 176.758 177.300 -0.106 0.000 1.031 42 P CA 1.065 64.103 63.100 -0.104 0.000 0.917 42 P CB -0.236 31.424 31.700 -0.067 0.000 0.847 43 D N 2.895 123.216 120.400 -0.133 0.000 2.856 43 D HA -0.133 4.507 4.640 -0.000 0.000 0.198 43 D C -0.015 176.267 176.300 -0.030 0.000 1.000 43 D CA 0.045 54.021 54.000 -0.039 0.000 0.862 43 D CB -2.248 38.553 40.800 0.000 0.000 0.919 43 D HN 0.528 nan 8.370 nan 0.000 0.426 44 H N -1.408 117.553 119.070 -0.182 0.000 2.806 44 H HA -0.230 4.325 4.556 -0.002 0.000 0.303 44 H C 0.235 175.372 175.328 -0.318 0.000 1.089 44 H CA 1.424 57.325 56.048 -0.246 0.000 1.165 44 H CB -1.324 28.407 29.762 -0.052 0.000 1.350 44 H HN 0.378 nan 8.280 nan 0.000 0.373 45 L N 0.419 121.464 121.223 -0.298 0.000 2.257 45 L HA 0.370 4.710 4.340 -0.000 0.000 0.290 45 L C 0.149 176.797 176.870 -0.370 0.000 1.044 45 L CA -0.329 54.388 54.840 -0.205 0.000 0.810 45 L CB 0.471 42.468 42.059 -0.103 0.000 1.193 45 L HN -0.036 nan 8.230 nan 0.000 0.425 46 F N 1.021 120.953 119.950 -0.029 0.000 2.425 46 F HA 0.644 5.172 4.527 0.001 0.000 0.331 46 F C 0.453 176.230 175.800 -0.037 0.000 1.085 46 F CA -0.417 57.557 58.000 -0.042 0.000 1.028 46 F CB 2.194 41.159 39.000 -0.058 0.000 1.177 46 F HN 0.287 nan 8.300 nan 0.000 0.487 47 T N 0.985 115.640 114.554 0.168 0.000 3.071 47 T HA 0.445 4.795 4.350 -0.000 0.000 0.311 47 T C -0.122 174.615 174.700 0.062 0.000 1.042 47 T CA -0.999 61.145 62.100 0.075 0.000 1.028 47 T CB 1.499 70.373 68.868 0.010 0.000 1.068 47 T HN 0.886 nan 8.240 nan 0.000 0.451 48 G N 2.328 111.152 108.800 0.040 0.000 2.299 48 G HA2 0.375 4.334 3.960 -0.000 0.000 0.256 48 G HA3 0.375 4.334 3.960 -0.000 0.000 0.256 48 G C 0.391 175.305 174.900 0.024 0.000 1.259 48 G CA -0.236 44.883 45.100 0.033 0.000 0.943 48 G HN 0.505 nan 8.290 nan 0.000 0.479 49 L N 2.862 124.113 121.223 0.048 0.000 2.416 49 L HA 0.425 4.764 4.340 -0.000 0.000 0.188 49 L C 0.912 177.832 176.870 0.084 0.000 1.145 49 L CA 0.947 55.780 54.840 -0.013 0.000 0.826 49 L CB -0.645 41.353 42.059 -0.101 0.000 1.064 49 L HN 0.323 nan 8.230 nan 0.000 0.490 50 I N -0.941 119.737 120.570 0.181 0.000 2.608 50 I HA 0.607 4.777 4.170 -0.000 0.000 0.295 50 I C 0.195 176.442 176.117 0.218 0.000 1.049 50 I CA -0.495 60.929 61.300 0.206 0.000 1.063 50 I CB 1.101 39.248 38.000 0.245 0.000 1.248 50 I HN 0.121 nan 8.210 nan 0.000 0.424 51 G N 2.631 111.532 108.800 0.170 0.000 2.630 51 G HA2 0.637 4.597 3.960 -0.000 0.000 0.296 51 G HA3 0.637 4.597 3.960 -0.000 0.000 0.296 51 G C -0.334 174.684 174.900 0.196 0.000 1.285 51 G CA -0.395 44.800 45.100 0.159 0.000 0.958 51 G HN 1.005 nan 8.290 nan 0.000 0.479 52 A N -0.028 122.947 122.820 0.259 0.000 2.154 52 A HA -0.039 4.280 4.320 -0.000 0.000 0.274 52 A C 1.735 179.427 177.584 0.180 0.000 1.373 52 A CA 1.888 54.111 52.037 0.311 0.000 0.751 52 A CB -2.025 17.180 19.000 0.342 0.000 1.149 52 A HN 2.324 nan 8.150 nan 0.000 0.337 53 T N -0.579 114.080 114.554 0.175 0.000 12.124 53 T HA -0.453 3.896 4.350 -0.000 0.000 0.419 53 T C 1.161 175.962 174.700 0.168 0.000 1.441 53 T CA 3.395 65.597 62.100 0.170 0.000 2.392 53 T CB -1.072 67.841 68.868 0.074 0.000 2.864 53 T HN 2.007 nan 8.240 nan 0.000 0.867 54 N N 1.365 120.135 118.700 0.117 0.000 2.171 54 N HA 0.132 4.871 4.740 -0.000 0.000 0.212 54 N C -0.636 174.929 175.510 0.091 0.000 1.184 54 N CA -0.166 52.938 53.050 0.091 0.000 0.888 54 N CB 0.049 38.570 38.487 0.056 0.000 1.038 54 N HN 0.393 nan 8.380 nan 0.000 0.517 55 N N 1.439 120.201 118.700 0.104 0.000 2.411 55 N HA 0.055 4.795 4.740 -0.000 0.000 0.259 55 N C -0.485 175.084 175.510 0.098 0.000 1.103 55 N CA -0.166 52.938 53.050 0.090 0.000 0.954 55 N CB 1.053 39.588 38.487 0.080 0.000 1.085 55 N HN 0.275 nan 8.380 nan 0.000 0.485 56 R N 1.380 121.934 120.500 0.090 0.000 2.442 56 R HA 0.347 4.687 4.340 -0.000 0.000 0.291 56 R C 0.007 176.354 176.300 0.079 0.000 1.069 56 R CA -0.413 55.746 56.100 0.098 0.000 1.022 56 R CB 0.399 30.760 30.300 0.101 0.000 0.976 56 R HN 0.654 nan 8.270 nan 0.000 0.443 57 A N 3.332 126.196 122.820 0.072 0.000 2.366 57 A HA 0.434 4.754 4.320 -0.000 0.000 0.249 57 A C -0.113 177.501 177.584 0.051 0.000 1.084 57 A CA -0.025 52.043 52.037 0.053 0.000 0.794 57 A CB 0.455 19.481 19.000 0.043 0.000 1.034 57 A HN 0.905 nan 8.150 nan 0.000 0.491 58 A N 0.041 122.885 122.820 0.040 0.000 2.477 58 A HA 0.505 4.825 4.320 -0.000 0.000 0.246 58 A C 1.614 179.221 177.584 0.038 0.000 1.078 58 A CA 0.752 52.811 52.037 0.037 0.000 0.770 58 A CB -0.643 18.374 19.000 0.029 0.000 1.011 58 A HN 2.732 nan 8.150 nan 0.000 0.494 59 G N 0.944 109.770 108.800 0.043 0.000 2.363 59 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.238 59 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.238 59 G C 0.426 175.366 174.900 0.067 0.000 1.062 59 G CA 0.129 45.257 45.100 0.047 0.000 0.629 59 G HN 1.585 nan 8.290 nan 0.000 0.514 60 V N 3.728 123.684 119.914 0.071 0.000 2.599 60 V HA 0.326 4.446 4.120 -0.000 0.000 0.300 60 V C -0.776 175.421 176.094 0.171 0.000 1.034 60 V CA -0.434 61.933 62.300 0.111 0.000 1.115 60 V CB 0.591 32.469 31.823 0.091 0.000 0.934 60 V HN 0.300 nan 8.190 nan 0.000 0.485 61 P HA 0.073 nan 4.420 nan 0.000 0.272 61 P C 1.144 178.535 177.300 0.152 0.000 1.248 61 P CA -0.238 62.975 63.100 0.188 0.000 0.799 61 P CB 0.435 32.254 31.700 0.199 0.000 0.997 62 V N 1.051 120.997 119.914 0.053 0.000 2.287 62 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 62 V C 2.471 178.527 176.094 -0.063 0.000 1.053 62 V CA 2.516 64.817 62.300 0.002 0.000 1.027 62 V CB -1.217 30.597 31.823 -0.016 0.000 0.646 62 V HN 0.619 nan 8.190 nan 0.000 0.447 63 R N -0.091 120.307 120.500 -0.170 0.000 2.096 63 R HA -0.115 4.224 4.340 -0.000 0.000 0.235 63 R C 0.909 176.922 176.300 -0.477 0.000 1.127 63 R CA 0.894 56.788 56.100 -0.343 0.000 0.968 63 R CB -0.913 29.120 30.300 -0.445 0.000 0.861 63 R HN 0.366 nan 8.270 nan 0.000 0.440 64 F N 2.295 122.220 119.950 -0.040 0.000 2.608 64 F HA 0.024 4.551 4.527 -0.001 0.000 0.380 64 F C 0.333 176.086 175.800 -0.079 0.000 1.083 64 F CA 0.428 58.389 58.000 -0.065 0.000 1.266 64 F CB 0.591 39.586 39.000 -0.009 0.000 1.076 64 F HN 0.061 nan 8.300 nan 0.000 0.574 65 S N 0.992 116.688 115.700 -0.008 0.000 2.546 65 S HA 0.764 5.234 4.470 -0.000 0.000 0.274 65 S C -0.220 174.327 174.600 -0.089 0.000 1.121 65 S CA -0.966 57.209 58.200 -0.042 0.000 0.887 65 S CB 1.893 65.043 63.200 -0.084 0.000 1.094 65 S HN 0.871 nan 8.310 nan 0.000 0.474 66 G N 0.832 109.611 108.800 -0.036 0.000 2.420 66 G HA2 0.740 4.700 3.960 -0.000 0.000 0.331 66 G HA3 0.740 4.700 3.960 -0.000 0.000 0.331 66 G C -0.730 174.170 174.900 -0.001 0.000 1.168 66 G CA -0.717 44.370 45.100 -0.022 0.000 0.936 66 G HN 1.012 nan 8.290 nan 0.000 0.479 67 S N -0.153 115.558 115.700 0.020 0.000 2.615 67 S HA 0.680 5.150 4.470 -0.000 0.000 0.269 67 S C -1.737 172.899 174.600 0.060 0.000 1.161 67 S CA -0.861 57.353 58.200 0.022 0.000 0.817 67 S CB 1.751 64.947 63.200 -0.007 0.000 1.131 67 S HN 0.473 nan 8.310 nan 0.000 0.467 68 L N 1.186 122.436 121.223 0.045 0.000 2.322 68 L HA 0.650 4.990 4.340 -0.000 0.000 0.281 68 L C -0.928 175.966 176.870 0.039 0.000 1.014 68 L CA -0.790 54.082 54.840 0.053 0.000 0.815 68 L CB 1.036 43.117 42.059 0.037 0.000 1.247 68 L HN 0.803 nan 8.230 nan 0.000 0.421 69 I N 2.992 123.591 120.570 0.050 0.000 2.493 69 I HA 0.347 4.516 4.170 -0.000 0.000 0.279 69 I C 0.489 176.629 176.117 0.038 0.000 1.045 69 I CA -0.448 60.874 61.300 0.036 0.000 1.106 69 I CB 1.506 39.524 38.000 0.030 0.000 1.216 69 I HN 0.749 nan 8.210 nan 0.000 0.459 70 G N 4.409 113.226 108.800 0.028 0.000 2.359 70 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.298 70 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.298 70 G C 0.913 175.832 174.900 0.032 0.000 1.030 70 G CA 0.479 45.595 45.100 0.025 0.000 1.149 70 G HN 1.443 nan 8.290 nan 0.000 0.512 71 G N -0.978 107.841 108.800 0.032 0.000 2.179 71 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.257 71 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.257 71 G C 0.211 175.142 174.900 0.052 0.000 1.010 71 G CA 1.481 46.603 45.100 0.036 0.000 0.736 71 G HN 1.808 nan 8.290 nan 0.000 0.513 72 K N -0.315 120.123 120.400 0.062 0.000 2.482 72 K HA 0.761 5.081 4.320 -0.000 0.000 0.251 72 K C 0.454 177.128 176.600 0.122 0.000 0.936 72 K CA -0.204 56.136 56.287 0.088 0.000 0.791 72 K CB 1.437 33.986 32.500 0.081 0.000 1.213 72 K HN 0.841 nan 8.250 nan 0.000 0.428 73 A N 2.397 125.318 122.820 0.168 0.000 2.425 73 A HA 0.601 4.921 4.320 -0.000 0.000 0.242 73 A C -0.463 177.349 177.584 0.381 0.000 1.077 73 A CA 0.237 52.441 52.037 0.278 0.000 0.781 73 A CB 0.283 19.454 19.000 0.285 0.000 1.020 73 A HN 0.885 nan 8.150 nan 0.000 0.494 74 A N 0.945 123.968 122.820 0.338 0.000 2.520 74 A HA 0.597 4.917 4.320 -0.000 0.000 0.298 74 A C -1.133 176.225 177.584 -0.377 0.000 1.051 74 A CA -0.436 51.654 52.037 0.087 0.000 0.690 74 A CB 1.117 20.118 19.000 0.002 0.000 1.281 74 A HN 1.738 nan 8.150 nan 0.000 0.402 75 L N 1.844 122.528 121.223 -0.898 0.000 2.296 75 L HA 0.767 5.107 4.340 -0.000 0.000 0.286 75 L C -0.211 176.342 176.870 -0.528 0.000 1.023 75 L CA 0.377 54.562 54.840 -1.092 0.000 0.812 75 L CB 1.779 42.776 42.059 -1.770 0.000 1.223 75 L HN 0.692 nan 8.230 nan 0.000 0.421 76 T N 5.808 120.153 114.554 -0.348 0.000 2.925 76 T HA 0.677 5.027 4.350 -0.000 0.000 0.285 76 T C -0.393 174.133 174.700 -0.289 0.000 1.021 76 T CA -0.295 61.649 62.100 -0.261 0.000 1.042 76 T CB 1.303 70.060 68.868 -0.186 0.000 1.037 76 T HN 0.465 nan 8.240 nan 0.000 0.481 77 I N 1.929 122.315 120.570 -0.308 0.000 2.529 77 I HA 0.249 4.419 4.170 -0.000 0.000 0.284 77 I C -0.512 175.431 176.117 -0.290 0.000 1.088 77 I CA -0.679 60.363 61.300 -0.430 0.000 1.062 77 I CB 2.140 39.885 38.000 -0.425 0.000 1.218 77 I HN 0.519 nan 8.210 nan 0.000 0.442 78 T N 3.962 118.350 114.554 -0.277 0.000 2.756 78 T HA 0.490 4.840 4.350 -0.000 0.000 0.290 78 T C 0.709 175.315 174.700 -0.157 0.000 0.985 78 T CA -0.145 61.847 62.100 -0.180 0.000 0.955 78 T CB 1.281 70.059 68.868 -0.149 0.000 0.930 78 T HN 1.042 nan 8.240 nan 0.000 0.451 79 G N 2.691 111.419 108.800 -0.118 0.000 2.248 79 G HA2 0.010 3.970 3.960 -0.000 0.000 0.263 79 G HA3 0.010 3.970 3.960 -0.000 0.000 0.263 79 G C 0.292 175.133 174.900 -0.099 0.000 1.082 79 G CA -0.364 44.682 45.100 -0.091 0.000 0.863 79 G HN 1.166 nan 8.290 nan 0.000 0.495 80 A N -0.575 122.181 122.820 -0.107 0.000 2.547 80 A HA 0.522 4.842 4.320 -0.000 0.000 0.233 80 A C 0.670 178.235 177.584 -0.032 0.000 1.067 80 A CA 0.652 52.634 52.037 -0.091 0.000 0.763 80 A CB 0.333 19.290 19.000 -0.071 0.000 1.007 80 A HN 0.581 nan 8.150 nan 0.000 0.506 81 Q N -0.026 119.777 119.800 0.004 0.000 2.359 81 Q HA 0.324 4.663 4.340 -0.000 0.000 0.275 81 Q C 1.111 177.152 176.000 0.069 0.000 1.082 81 Q CA -0.499 55.324 55.803 0.032 0.000 0.849 81 Q CB 1.072 29.831 28.738 0.035 0.000 1.377 81 Q HN 0.805 nan 8.270 nan 0.000 0.452 82 T N 1.608 116.198 114.554 0.061 0.000 2.685 82 T HA -0.199 4.151 4.350 -0.000 0.000 0.268 82 T C 1.324 176.081 174.700 0.096 0.000 1.034 82 T CA 2.124 64.268 62.100 0.073 0.000 1.149 82 T CB 0.049 68.943 68.868 0.043 0.000 0.860 82 T HN 0.567 nan 8.240 nan 0.000 0.449 83 E N 1.401 121.655 120.200 0.091 0.000 2.265 83 E HA -0.170 4.180 4.350 -0.000 0.000 0.196 83 E C 1.203 177.893 176.600 0.151 0.000 0.996 83 E CA 1.081 57.541 56.400 0.102 0.000 0.832 83 E CB -0.403 29.353 29.700 0.092 0.000 0.756 83 E HN 0.548 nan 8.360 nan 0.000 0.491 84 D N 1.564 122.082 120.400 0.198 0.000 2.363 84 D HA -0.087 4.553 4.640 -0.000 0.000 0.220 84 D C 0.595 177.077 176.300 0.303 0.000 0.994 84 D CA 0.317 54.504 54.000 0.312 0.000 0.890 84 D CB -0.286 40.715 40.800 0.335 0.000 0.906 84 D HN 0.471 nan 8.370 nan 0.000 0.530 85 E N 0.915 121.243 120.200 0.213 0.000 2.498 85 E HA 0.240 4.590 4.350 -0.000 0.000 0.252 85 E C -0.420 176.278 176.600 0.164 0.000 1.025 85 E CA -0.220 56.304 56.400 0.208 0.000 0.938 85 E CB 0.281 30.111 29.700 0.217 0.000 0.947 85 E HN 0.122 nan 8.360 nan 0.000 0.478 86 A N 4.194 127.103 122.820 0.149 0.000 2.375 86 A HA 0.364 4.683 4.320 -0.000 0.000 0.299 86 A C -1.839 175.701 177.584 -0.072 0.000 1.044 86 A CA -0.855 51.171 52.037 -0.017 0.000 0.585 86 A CB 0.491 19.384 19.000 -0.178 0.000 1.438 86 A HN 0.413 nan 8.150 nan 0.000 0.574 87 I N 0.655 121.109 120.570 -0.194 0.000 2.336 87 I HA 0.506 4.676 4.170 -0.000 0.000 0.292 87 I C -1.099 174.859 176.117 -0.264 0.000 0.991 87 I CA -0.962 60.258 61.300 -0.133 0.000 1.227 87 I CB -0.069 37.902 38.000 -0.048 0.000 1.366 87 I HN 0.479 nan 8.210 nan 0.000 0.466 88 Y N 5.998 126.328 120.300 0.050 0.000 2.328 88 Y HA 0.568 5.118 4.550 0.000 0.000 0.337 88 Y C -0.290 175.672 175.900 0.104 0.000 0.966 88 Y CA -0.478 57.742 58.100 0.199 0.000 1.136 88 Y CB 1.233 39.867 38.460 0.290 0.000 1.170 88 Y HN 0.306 nan 8.280 nan 0.000 0.470 89 F N 2.184 122.305 119.950 0.285 0.000 2.523 89 F HA 0.688 5.214 4.527 -0.001 0.000 0.329 89 F C 0.084 175.815 175.800 -0.115 0.000 1.061 89 F CA -1.220 56.868 58.000 0.147 0.000 0.967 89 F CB 1.386 40.518 39.000 0.219 0.000 1.218 89 F HN 0.529 nan 8.300 nan 0.000 0.480 90 c N 0.674 119.197 118.600 -0.129 0.000 2.634 90 c HA 0.984 5.553 4.570 -0.000 0.000 0.313 90 c C -0.508 173.251 174.090 -0.551 0.000 1.198 90 c CA -0.887 55.054 56.329 -0.647 0.000 1.605 90 c CB 0.502 42.332 42.510 -1.132 0.000 2.196 90 c HN 1.072 nan 8.230 nan 0.000 0.486 91 A N 3.095 125.478 122.820 -0.728 0.000 2.365 91 A HA 0.927 5.247 4.320 -0.000 0.000 0.318 91 A C -1.073 176.424 177.584 -0.145 0.000 1.091 91 A CA -0.662 50.867 52.037 -0.847 0.000 0.763 91 A CB 0.830 18.822 19.000 -1.681 0.000 1.248 91 A HN 1.072 nan 8.150 nan 0.000 0.442 92 L N 1.514 122.863 121.223 0.209 0.000 2.439 92 L HA 0.331 4.670 4.340 -0.000 0.000 0.270 92 L C -0.432 176.655 176.870 0.361 0.000 0.972 92 L CA -0.288 54.719 54.840 0.278 0.000 0.836 92 L CB 1.842 43.950 42.059 0.082 0.000 1.255 92 L HN 0.881 nan 8.230 nan 0.000 0.404 93 W N 4.102 125.392 121.300 -0.017 0.000 2.812 93 W HA 0.073 4.732 4.660 -0.001 0.000 0.376 93 W C -1.099 175.203 176.519 -0.362 0.000 1.309 93 W CA -0.044 57.068 57.345 -0.389 0.000 1.479 93 W CB 0.256 29.468 29.460 -0.414 0.000 1.595 93 W HN 0.506 nan 8.180 nan 0.000 0.508 94 Y N 4.864 124.901 120.300 -0.438 0.000 2.888 94 Y HA 0.000 4.550 4.550 -0.001 0.000 0.341 94 Y C 1.130 176.638 175.900 -0.653 0.000 1.241 94 Y CA -0.077 57.778 58.100 -0.408 0.000 1.440 94 Y CB -0.230 38.092 38.460 -0.230 0.000 1.517 94 Y HN 0.418 nan 8.280 nan 0.000 0.518 95 S N 0.417 115.676 115.700 -0.734 0.000 3.315 95 S HA -0.139 4.331 4.470 -0.000 0.000 0.294 95 S C 1.027 175.318 174.600 -0.514 0.000 0.856 95 S CA 0.781 58.624 58.200 -0.595 0.000 1.370 95 S CB -1.401 61.669 63.200 -0.218 0.000 1.080 95 S HN 1.447 nan 8.310 nan 0.000 0.483 96 G N 2.166 110.435 108.800 -0.884 0.000 3.038 96 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.197 96 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.197 96 G C -0.091 174.437 174.900 -0.619 0.000 1.925 96 G CA 0.023 44.889 45.100 -0.389 0.000 1.405 96 G HN 0.950 nan 8.290 nan 0.000 0.524 97 H N -0.532 118.133 119.070 -0.676 0.000 2.581 97 H HA 0.627 5.183 4.556 -0.000 0.000 0.369 97 H C -0.684 174.370 175.328 -0.457 0.000 1.351 97 H CA 0.035 55.834 56.048 -0.415 0.000 1.434 97 H CB 0.430 30.082 29.762 -0.184 0.000 1.558 97 H HN 0.466 nan 8.280 nan 0.000 0.608 98 W N -0.159 121.239 121.300 0.165 0.000 2.656 98 W HA 0.526 5.187 4.660 0.001 0.000 0.327 98 W C -1.126 175.562 176.519 0.283 0.000 1.041 98 W CA -0.639 56.878 57.345 0.287 0.000 1.229 98 W CB 1.502 31.194 29.460 0.387 0.000 1.397 98 W HN 0.164 nan 8.180 nan 0.000 0.479 99 V N 4.660 124.905 119.914 0.551 0.000 2.384 99 V HA 0.416 4.536 4.120 -0.000 0.000 0.287 99 V C -0.566 175.705 176.094 0.296 0.000 1.020 99 V CA -0.824 61.713 62.300 0.395 0.000 0.850 99 V CB 0.717 32.726 31.823 0.310 0.000 0.987 99 V HN 0.323 nan 8.190 nan 0.000 0.436 100 F N 2.383 122.429 119.950 0.160 0.000 2.422 100 F HA 0.728 5.255 4.527 -0.000 0.000 0.333 100 F C 1.032 176.908 175.800 0.127 0.000 1.095 100 F CA -0.121 57.943 58.000 0.106 0.000 1.038 100 F CB 1.847 40.869 39.000 0.035 0.000 1.156 100 F HN 0.592 nan 8.300 nan 0.000 0.483 101 G N 0.552 109.509 108.800 0.261 0.000 2.535 101 G HA2 0.402 4.362 3.960 -0.000 0.000 0.303 101 G HA3 0.402 4.362 3.960 -0.000 0.000 0.303 101 G C 0.781 175.855 174.900 0.290 0.000 1.237 101 G CA -0.464 44.754 45.100 0.195 0.000 0.986 101 G HN 0.882 nan 8.290 nan 0.000 0.494 102 G N -1.124 107.785 108.800 0.182 0.000 3.124 102 G HA2 0.458 4.418 3.960 -0.000 0.000 0.212 102 G HA3 0.458 4.418 3.960 -0.000 0.000 0.212 102 G C 1.039 175.882 174.900 -0.096 0.000 1.181 102 G CA 0.805 46.005 45.100 0.168 0.000 0.803 102 G HN 1.719 nan 8.290 nan 0.000 0.529 103 G N -0.224 108.354 108.800 -0.370 0.000 3.477 103 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.669 103 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.669 103 G C -0.021 174.620 174.900 -0.432 0.000 1.333 103 G CA 0.056 44.632 45.100 -0.872 0.000 1.233 103 G HN 0.481 nan 8.290 nan 0.000 0.586 104 T N 3.547 117.991 114.554 -0.183 0.000 2.806 104 T HA 0.422 4.772 4.350 -0.000 0.000 0.290 104 T C 0.773 175.488 174.700 0.025 0.000 0.966 104 T CA -0.332 61.755 62.100 -0.023 0.000 1.060 104 T CB 1.428 70.352 68.868 0.092 0.000 0.927 104 T HN 0.687 nan 8.240 nan 0.000 0.485 105 K N 2.894 123.303 120.400 0.015 0.000 2.249 105 K HA 0.346 4.666 4.320 -0.000 0.000 0.280 105 K C -1.084 175.567 176.600 0.084 0.000 1.033 105 K CA -0.653 55.655 56.287 0.035 0.000 0.946 105 K CB 0.463 32.954 32.500 -0.014 0.000 1.005 105 K HN 0.340 nan 8.250 nan 0.000 0.469 106 L N 4.050 125.367 121.223 0.156 0.000 2.342 106 L HA 0.341 4.680 4.340 -0.000 0.000 0.276 106 L C -1.024 175.921 176.870 0.124 0.000 0.997 106 L CA 0.038 54.981 54.840 0.171 0.000 0.838 106 L CB 1.700 43.947 42.059 0.314 0.000 1.224 106 L HN 0.585 nan 8.230 nan 0.000 0.416 107 T N 3.954 118.536 114.554 0.048 0.000 2.867 107 T HA 0.689 5.038 4.350 -0.000 0.000 0.282 107 T C -0.699 174.048 174.700 0.080 0.000 1.000 107 T CA -0.403 61.716 62.100 0.032 0.000 1.042 107 T CB 1.661 70.463 68.868 -0.111 0.000 0.973 107 T HN 0.326 nan 8.240 nan 0.000 0.465 108 V N 4.027 124.024 119.914 0.138 0.000 2.531 108 V HA 0.345 4.465 4.120 -0.000 0.000 0.301 108 V C -0.264 175.935 176.094 0.174 0.000 1.034 108 V CA -0.881 61.490 62.300 0.119 0.000 0.865 108 V CB 1.749 33.638 31.823 0.110 0.000 0.995 108 V HN 0.749 nan 8.190 nan 0.000 0.424 109 L N 4.681 125.992 121.223 0.147 0.000 2.454 109 L HA 0.304 4.643 4.340 -0.000 0.000 0.284 109 L C 1.548 178.484 176.870 0.110 0.000 1.139 109 L CA 0.240 55.200 54.840 0.200 0.000 0.911 109 L CB 0.361 42.516 42.059 0.159 0.000 1.262 109 L HN 0.860 nan 8.230 nan 0.000 0.453 110 G N 2.892 111.740 108.800 0.079 0.000 2.777 110 G HA2 0.019 3.979 3.960 -0.000 0.000 0.211 110 G HA3 0.019 3.979 3.960 -0.000 0.000 0.211 110 G C 0.408 175.244 174.900 -0.107 0.000 1.149 110 G CA 0.164 45.250 45.100 -0.023 0.000 0.785 110 G HN 0.584 nan 8.290 nan 0.000 0.536 111 Q N 0.115 119.810 119.800 -0.175 0.000 2.522 111 Q HA 0.281 4.621 4.340 -0.000 0.000 0.285 111 Q C -3.277 172.668 176.000 -0.092 0.000 0.982 111 Q CA -1.572 54.133 55.803 -0.163 0.000 0.805 111 Q CB 1.579 30.179 28.738 -0.229 0.000 1.457 111 Q HN -0.027 nan 8.270 nan 0.000 0.394 112 P HA 0.052 nan 4.420 nan 0.000 0.262 112 P C -0.406 176.947 177.300 0.088 0.000 1.182 112 P CA 0.319 63.437 63.100 0.030 0.000 0.761 112 P CB 0.497 32.209 31.700 0.019 0.000 0.795 113 K N 1.334 121.826 120.400 0.155 0.000 2.397 113 K HA 0.270 4.590 4.320 -0.000 0.000 0.265 113 K C 0.517 177.233 176.600 0.193 0.000 0.982 113 K CA 0.413 56.844 56.287 0.240 0.000 0.931 113 K CB 0.192 32.785 32.500 0.155 0.000 0.943 113 K HN 0.525 nan 8.250 nan 0.000 0.501 114 S N 0.015 115.882 115.700 0.277 0.000 2.552 114 S HA 0.284 4.754 4.470 -0.000 0.000 0.272 114 S C -1.194 173.597 174.600 0.318 0.000 1.150 114 S CA -0.820 57.520 58.200 0.235 0.000 0.849 114 S CB 1.175 64.486 63.200 0.185 0.000 1.113 114 S HN 0.607 nan 8.310 nan 0.000 0.458 115 S N 2.881 118.723 115.700 0.237 0.000 2.687 115 S HA 0.799 5.269 4.470 -0.000 0.000 0.283 115 S C -2.868 171.733 174.600 0.001 0.000 1.170 115 S CA -1.316 56.981 58.200 0.162 0.000 1.008 115 S CB 0.618 64.064 63.200 0.410 0.000 1.026 115 S HN 0.577 nan 8.310 nan 0.000 0.541 116 P HA 0.254 nan 4.420 nan 0.000 0.273 116 P C -0.823 176.443 177.300 -0.057 0.000 1.250 116 P CA -0.518 62.505 63.100 -0.128 0.000 0.793 116 P CB 0.317 31.817 31.700 -0.333 0.000 1.011 117 S N -0.943 114.735 115.700 -0.036 0.000 2.539 117 S HA 0.376 4.845 4.470 -0.000 0.000 0.235 117 S C -0.182 174.375 174.600 -0.071 0.000 1.326 117 S CA -0.780 57.396 58.200 -0.041 0.000 1.183 117 S CB -0.271 62.928 63.200 -0.001 0.000 1.073 117 S HN 0.118 nan 8.310 nan 0.000 0.480 118 V N 3.016 122.858 119.914 -0.120 0.000 2.924 118 V HA 0.552 4.671 4.120 -0.000 0.000 0.305 118 V C 0.472 176.470 176.094 -0.160 0.000 1.073 118 V CA -0.146 62.063 62.300 -0.152 0.000 1.098 118 V CB 1.174 32.881 31.823 -0.193 0.000 1.000 118 V HN 0.987 nan 8.190 nan 0.000 0.484 119 T N 3.054 117.478 114.554 -0.218 0.000 3.170 119 T HA 0.526 4.876 4.350 -0.000 0.000 0.315 119 T C -0.993 173.391 174.700 -0.526 0.000 0.967 119 T CA -0.442 61.443 62.100 -0.360 0.000 1.024 119 T CB 1.095 69.770 68.868 -0.320 0.000 1.018 119 T HN 0.452 nan 8.240 nan 0.000 0.449 120 L N 3.353 124.307 121.223 -0.447 0.000 2.309 120 L HA 0.880 5.220 4.340 -0.000 0.000 0.282 120 L C -1.748 174.940 176.870 -0.303 0.000 1.036 120 L CA -0.607 54.062 54.840 -0.286 0.000 0.806 120 L CB 0.620 42.631 42.059 -0.081 0.000 1.220 120 L HN 0.621 nan 8.230 nan 0.000 0.429 121 F N 5.073 125.069 119.950 0.078 0.000 2.520 121 F HA 0.677 5.203 4.527 -0.001 0.000 0.322 121 F C -2.174 173.619 175.800 -0.013 0.000 1.103 121 F CA -1.952 56.071 58.000 0.038 0.000 0.926 121 F CB 1.613 40.628 39.000 0.025 0.000 1.154 121 F HN 0.387 nan 8.300 nan 0.000 0.453 122 P HA 0.284 nan 4.420 nan 0.000 0.292 122 P C -2.757 174.404 177.300 -0.231 0.000 1.283 122 P CA -2.120 60.919 63.100 -0.102 0.000 0.835 122 P CB 0.833 32.553 31.700 0.034 0.000 1.017 123 P HA -0.023 nan 4.420 nan 0.000 0.260 123 P C 0.447 177.566 177.300 -0.303 0.000 1.185 123 P CA 0.433 63.259 63.100 -0.457 0.000 0.763 123 P CB -0.072 31.202 31.700 -0.710 0.000 0.776 124 S N 2.034 117.627 115.700 -0.178 0.000 2.569 124 S HA -0.002 4.467 4.470 -0.000 0.000 0.274 124 S C 1.650 176.203 174.600 -0.078 0.000 1.353 124 S CA 0.143 58.282 58.200 -0.101 0.000 1.023 124 S CB 0.010 63.157 63.200 -0.089 0.000 0.876 124 S HN 0.530 nan 8.310 nan 0.000 0.540 125 S N 1.721 117.405 115.700 -0.028 0.000 2.359 125 S HA -0.261 4.209 4.470 -0.000 0.000 0.223 125 S C 1.458 176.046 174.600 -0.019 0.000 1.039 125 S CA 1.608 59.807 58.200 -0.002 0.000 1.042 125 S CB -1.030 62.181 63.200 0.018 0.000 0.915 125 S HN 0.823 nan 8.310 nan 0.000 0.439 126 E N 1.488 121.670 120.200 -0.031 0.000 2.023 126 E HA -0.142 4.208 4.350 -0.000 0.000 0.196 126 E C 2.181 178.752 176.600 -0.049 0.000 1.003 126 E CA 1.508 57.887 56.400 -0.035 0.000 0.809 126 E CB -0.393 29.283 29.700 -0.040 0.000 0.755 126 E HN 0.765 nan 8.360 nan 0.000 0.449 127 E N 0.373 120.529 120.200 -0.073 0.000 2.204 127 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 127 E C 1.991 178.544 176.600 -0.078 0.000 0.990 127 E CA 0.576 56.925 56.400 -0.085 0.000 0.821 127 E CB -0.078 29.553 29.700 -0.115 0.000 0.750 127 E HN 0.251 nan 8.360 nan 0.000 0.477 128 L N 0.867 122.046 121.223 -0.074 0.000 2.083 128 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 128 L C 2.499 179.367 176.870 -0.003 0.000 1.083 128 L CA 1.189 56.007 54.840 -0.037 0.000 0.752 128 L CB -0.316 41.741 42.059 -0.003 0.000 0.899 128 L HN 0.177 nan 8.230 nan 0.000 0.433 129 E N -0.532 119.665 120.200 -0.006 0.000 2.219 129 E HA -0.238 4.111 4.350 -0.000 0.000 0.198 129 E C 1.726 178.322 176.600 -0.007 0.000 0.998 129 E CA 1.777 58.177 56.400 -0.000 0.000 0.818 129 E CB -0.035 29.663 29.700 -0.003 0.000 0.741 129 E HN 0.559 nan 8.360 nan 0.000 0.477 130 T N -2.407 112.136 114.554 -0.018 0.000 3.188 130 T HA 0.062 4.412 4.350 -0.000 0.000 0.250 130 T C 0.134 174.826 174.700 -0.014 0.000 1.077 130 T CA -0.027 62.061 62.100 -0.019 0.000 0.967 130 T CB -0.489 68.360 68.868 -0.032 0.000 1.006 130 T HN 0.173 nan 8.240 nan 0.000 0.552 131 N N 1.442 120.140 118.700 -0.003 0.000 2.708 131 N HA -0.124 4.616 4.740 -0.000 0.000 0.255 131 N C -1.341 174.170 175.510 0.001 0.000 1.046 131 N CA 0.199 53.256 53.050 0.011 0.000 0.715 131 N CB -0.323 38.173 38.487 0.015 0.000 0.895 131 N HN 0.295 nan 8.380 nan 0.000 0.545 132 K N 0.134 120.523 120.400 -0.019 0.000 2.583 132 K HA 0.679 4.999 4.320 -0.000 0.000 0.260 132 K C -1.299 175.244 176.600 -0.095 0.000 0.931 132 K CA -0.428 55.833 56.287 -0.043 0.000 0.849 132 K CB 1.907 34.375 32.500 -0.054 0.000 1.347 132 K HN 0.193 nan 8.250 nan 0.000 0.425 133 A N 1.238 123.984 122.820 -0.123 0.000 2.435 133 A HA 0.878 5.198 4.320 -0.000 0.000 0.304 133 A C -1.021 176.415 177.584 -0.247 0.000 1.064 133 A CA -0.509 51.375 52.037 -0.254 0.000 0.727 133 A CB 1.744 20.494 19.000 -0.415 0.000 1.284 133 A HN 0.420 nan 8.150 nan 0.000 0.415 134 T N 1.640 116.023 114.554 -0.286 0.000 2.952 134 T HA 0.590 4.940 4.350 -0.000 0.000 0.305 134 T C -1.039 173.537 174.700 -0.205 0.000 1.064 134 T CA -0.273 61.704 62.100 -0.205 0.000 1.008 134 T CB 0.800 69.589 68.868 -0.132 0.000 1.078 134 T HN 0.575 nan 8.240 nan 0.000 0.459 135 L N 1.963 123.086 121.223 -0.167 0.000 2.346 135 L HA 0.865 5.204 4.340 -0.000 0.000 0.276 135 L C -0.621 176.320 176.870 0.119 0.000 1.006 135 L CA -1.289 53.517 54.840 -0.057 0.000 0.817 135 L CB 1.682 43.708 42.059 -0.055 0.000 1.272 135 L HN 0.256 nan 8.230 nan 0.000 0.421 136 V N 1.717 121.787 119.914 0.261 0.000 2.357 136 V HA 0.229 4.349 4.120 -0.000 0.000 0.284 136 V C -0.356 175.939 176.094 0.336 0.000 1.018 136 V CA -0.440 62.044 62.300 0.306 0.000 0.841 136 V CB 1.622 33.651 31.823 0.344 0.000 0.991 136 V HN 0.943 nan 8.190 nan 0.000 0.437 137 c N 6.063 124.836 118.600 0.289 0.000 2.239 137 c HA 0.636 5.205 4.570 -0.000 0.000 0.325 137 c C 0.913 175.010 174.090 0.011 0.000 1.231 137 c CA -0.398 55.999 56.329 0.114 0.000 1.652 137 c CB -0.231 42.247 42.510 -0.054 0.000 2.284 137 c HN 0.974 nan 8.230 nan 0.000 0.499 138 T N 4.315 118.875 114.554 0.010 0.000 2.753 138 T HA 0.624 4.973 4.350 -0.000 0.000 0.297 138 T C -0.600 174.095 174.700 -0.008 0.000 0.981 138 T CA -0.428 61.693 62.100 0.035 0.000 0.956 138 T CB 0.130 69.090 68.868 0.154 0.000 0.936 138 T HN 0.475 nan 8.240 nan 0.000 0.463 139 I N 4.105 124.684 120.570 0.016 0.000 2.328 139 I HA 0.475 4.645 4.170 -0.000 0.000 0.287 139 I C 0.785 177.039 176.117 0.228 0.000 1.012 139 I CA -0.353 60.964 61.300 0.029 0.000 1.195 139 I CB 1.523 39.471 38.000 -0.088 0.000 1.350 139 I HN 0.871 nan 8.210 nan 0.000 0.464 140 T N 0.831 115.511 114.554 0.210 0.000 2.888 140 T HA 0.452 4.801 4.350 -0.000 0.000 0.288 140 T C -0.184 174.692 174.700 0.293 0.000 1.063 140 T CA -0.521 61.729 62.100 0.250 0.000 1.010 140 T CB 1.508 70.447 68.868 0.119 0.000 1.214 140 T HN 0.608 nan 8.240 nan 0.000 0.533 141 D N 0.311 120.822 120.400 0.183 0.000 2.775 141 D HA -0.120 4.519 4.640 -0.000 0.000 0.235 141 D C -0.638 175.794 176.300 0.219 0.000 1.120 141 D CA 1.198 55.282 54.000 0.141 0.000 0.708 141 D CB -1.748 39.115 40.800 0.105 0.000 1.084 141 D HN 0.598 nan 8.370 nan 0.000 0.434 142 F N -1.148 118.827 119.950 0.041 0.000 2.551 142 F HA 0.725 5.252 4.527 -0.000 0.000 0.316 142 F C -1.087 174.851 175.800 0.230 0.000 1.089 142 F CA -1.432 56.564 58.000 -0.007 0.000 0.915 142 F CB 1.500 40.270 39.000 -0.382 0.000 1.186 142 F HN -0.117 nan 8.300 nan 0.000 0.456 143 Y N 3.409 123.884 120.300 0.291 0.000 2.362 143 Y HA 0.534 5.083 4.550 -0.001 0.000 0.326 143 Y C -2.860 173.232 175.900 0.319 0.000 1.083 143 Y CA -2.367 55.878 58.100 0.241 0.000 1.073 143 Y CB 2.512 41.069 38.460 0.162 0.000 1.211 143 Y HN 0.461 nan 8.280 nan 0.000 0.433 144 P HA 0.126 nan 4.420 nan 0.000 0.271 144 P C 0.297 177.494 177.300 -0.172 0.000 1.233 144 P CA 0.123 62.868 63.100 -0.591 0.000 0.789 144 P CB 0.794 32.250 31.700 -0.407 0.000 0.951 145 G N 0.218 108.684 108.800 -0.556 0.000 3.414 145 G HA2 0.334 4.294 3.960 -0.000 0.000 0.258 145 G HA3 0.334 4.294 3.960 -0.000 0.000 0.258 145 G C -0.249 174.585 174.900 -0.109 0.000 1.348 145 G CA -0.132 44.564 45.100 -0.673 0.000 1.319 145 G HN 0.400 nan 8.290 nan 0.000 0.555 146 V N -1.609 118.389 119.914 0.140 0.000 2.735 146 V HA 0.855 4.974 4.120 -0.000 0.000 0.310 146 V C -0.188 175.983 176.094 0.128 0.000 1.061 146 V CA -1.195 61.166 62.300 0.102 0.000 0.913 146 V CB 1.409 33.224 31.823 -0.014 0.000 1.005 146 V HN 0.235 nan 8.190 nan 0.000 0.428 147 V N 0.163 120.097 119.914 0.033 0.000 3.206 147 V HA 0.912 5.032 4.120 -0.000 0.000 0.305 147 V C -0.413 175.649 176.094 -0.052 0.000 1.257 147 V CA -0.586 61.658 62.300 -0.094 0.000 1.057 147 V CB 1.919 33.541 31.823 -0.335 0.000 1.075 147 V HN 0.961 nan 8.190 nan 0.000 0.443 148 T N 1.383 115.888 114.554 -0.081 0.000 3.109 148 T HA 0.638 4.988 4.350 -0.000 0.000 0.311 148 T C -1.049 173.588 174.700 -0.106 0.000 1.011 148 T CA -0.376 61.687 62.100 -0.062 0.000 1.026 148 T CB 1.464 70.307 68.868 -0.041 0.000 1.047 148 T HN 1.417 nan 8.240 nan 0.000 0.448 149 V N 1.302 121.162 119.914 -0.090 0.000 2.487 149 V HA 0.777 4.896 4.120 -0.000 0.000 0.298 149 V C -0.929 175.092 176.094 -0.121 0.000 1.028 149 V CA -0.796 61.414 62.300 -0.150 0.000 0.860 149 V CB 2.014 33.766 31.823 -0.119 0.000 0.991 149 V HN 0.789 nan 8.190 nan 0.000 0.427 150 D N 3.356 123.629 120.400 -0.213 0.000 2.780 150 D HA 0.437 5.077 4.640 -0.000 0.000 0.242 150 D C -1.505 174.657 176.300 -0.230 0.000 1.135 150 D CA 0.006 53.940 54.000 -0.110 0.000 0.859 150 D CB 2.652 43.418 40.800 -0.055 0.000 1.530 150 D HN 0.637 nan 8.370 nan 0.000 0.493 151 W N 1.952 123.256 121.300 0.006 0.000 2.606 151 W HA 0.339 4.998 4.660 -0.003 0.000 0.332 151 W C 0.286 176.815 176.519 0.017 0.000 1.052 151 W CA -0.677 56.681 57.345 0.022 0.000 1.223 151 W CB 1.679 31.165 29.460 0.043 0.000 1.383 151 W HN 0.029 nan 8.180 nan 0.000 0.524 152 K N 1.442 122.005 120.400 0.271 0.000 2.464 152 K HA 0.726 5.046 4.320 -0.000 0.000 0.253 152 K C -1.451 175.225 176.600 0.125 0.000 0.933 152 K CA -1.039 55.338 56.287 0.149 0.000 0.801 152 K CB 1.831 34.365 32.500 0.057 0.000 1.271 152 K HN 0.228 nan 8.250 nan 0.000 0.430 153 V N 0.993 120.918 119.914 0.018 0.000 2.347 153 V HA 0.149 4.269 4.120 -0.000 0.000 0.280 153 V C -0.465 175.529 176.094 -0.166 0.000 1.021 153 V CA -0.766 61.426 62.300 -0.179 0.000 0.847 153 V CB 0.606 32.261 31.823 -0.280 0.000 0.990 153 V HN 0.896 nan 8.190 nan 0.000 0.444 154 D N 4.322 124.605 120.400 -0.195 0.000 2.735 154 D HA -0.203 4.437 4.640 -0.000 0.000 0.235 154 D C 1.492 177.766 176.300 -0.043 0.000 1.175 154 D CA 1.569 55.512 54.000 -0.094 0.000 0.683 154 D CB -1.091 39.687 40.800 -0.036 0.000 1.008 154 D HN 1.415 nan 8.370 nan 0.000 0.416 155 G N -0.668 108.109 108.800 -0.038 0.000 2.300 155 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.267 155 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.267 155 G C 0.640 175.537 174.900 -0.005 0.000 0.980 155 G CA 1.213 46.303 45.100 -0.017 0.000 0.635 155 G HN 0.603 nan 8.290 nan 0.000 0.552 156 T N 2.894 117.445 114.554 -0.003 0.000 2.869 156 T HA 0.486 4.836 4.350 -0.000 0.000 0.295 156 T C -2.264 172.449 174.700 0.021 0.000 0.987 156 T CA -0.795 61.310 62.100 0.008 0.000 1.109 156 T CB 1.770 70.644 68.868 0.009 0.000 0.932 156 T HN 0.044 nan 8.240 nan 0.000 0.518 157 P HA 0.108 nan 4.420 nan 0.000 0.262 157 P C -0.410 176.929 177.300 0.064 0.000 1.199 157 P CA -0.259 62.870 63.100 0.050 0.000 0.763 157 P CB 0.221 31.943 31.700 0.038 0.000 0.790 158 V N 4.726 124.703 119.914 0.106 0.000 2.485 158 V HA -0.008 4.112 4.120 -0.000 0.000 0.287 158 V C 1.293 177.436 176.094 0.082 0.000 1.022 158 V CA 1.146 63.505 62.300 0.099 0.000 1.067 158 V CB 0.135 32.056 31.823 0.163 0.000 0.967 158 V HN 0.575 nan 8.190 nan 0.000 0.479 159 T N 5.746 120.331 114.554 0.052 0.000 3.215 159 T HA 0.272 4.621 4.350 -0.000 0.000 0.271 159 T C -0.023 174.700 174.700 0.039 0.000 1.012 159 T CA -0.105 62.024 62.100 0.048 0.000 0.899 159 T CB -0.421 68.470 68.868 0.038 0.000 1.089 159 T HN 0.927 nan 8.240 nan 0.000 0.552 160 Q N -1.579 118.240 119.800 0.031 0.000 2.939 160 Q HA 0.435 4.775 4.340 -0.000 0.000 0.274 160 Q C 0.015 176.006 176.000 -0.015 0.000 0.941 160 Q CA -0.436 55.376 55.803 0.015 0.000 0.824 160 Q CB 0.218 28.963 28.738 0.013 0.000 1.779 160 Q HN 0.123 nan 8.270 nan 0.000 0.470 161 G N 1.047 109.833 108.800 -0.024 0.000 2.136 161 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.242 161 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.242 161 G C -0.106 174.726 174.900 -0.113 0.000 0.989 161 G CA 0.639 45.704 45.100 -0.058 0.000 0.682 161 G HN 1.011 nan 8.290 nan 0.000 0.522 162 M N -0.433 119.122 119.600 -0.076 0.000 2.395 162 M HA 0.881 5.361 4.480 -0.000 0.000 0.307 162 M C -0.703 175.622 176.300 0.041 0.000 1.091 162 M CA -0.879 54.357 55.300 -0.105 0.000 0.919 162 M CB 1.569 34.102 32.600 -0.112 0.000 1.662 162 M HN 0.687 nan 8.290 nan 0.000 0.440 163 E N 1.399 121.659 120.200 0.100 0.000 2.347 163 E HA 0.639 4.989 4.350 -0.000 0.000 0.285 163 E C -1.840 174.881 176.600 0.201 0.000 0.925 163 E CA -0.600 55.888 56.400 0.147 0.000 0.779 163 E CB 1.699 31.470 29.700 0.118 0.000 1.233 163 E HN 0.693 nan 8.360 nan 0.000 0.414 164 T N 2.272 116.929 114.554 0.172 0.000 2.888 164 T HA 0.554 4.904 4.350 -0.000 0.000 0.284 164 T C -0.239 174.542 174.700 0.135 0.000 1.017 164 T CA -0.587 61.600 62.100 0.145 0.000 1.022 164 T CB 1.448 70.394 68.868 0.131 0.000 1.013 164 T HN 0.635 nan 8.240 nan 0.000 0.465 165 T N 1.159 115.787 114.554 0.123 0.000 2.889 165 T HA 0.349 4.699 4.350 -0.000 0.000 0.291 165 T C 0.070 174.850 174.700 0.134 0.000 0.995 165 T CA -1.035 61.146 62.100 0.135 0.000 1.092 165 T CB 0.452 69.403 68.868 0.138 0.000 0.954 165 T HN 0.512 nan 8.240 nan 0.000 0.506 166 Q N 2.709 122.588 119.800 0.132 0.000 2.364 166 Q HA 0.222 4.562 4.340 -0.000 0.000 0.267 166 Q C -2.088 174.012 176.000 0.167 0.000 0.999 166 Q CA -1.620 54.266 55.803 0.138 0.000 0.886 166 Q CB -0.152 28.660 28.738 0.123 0.000 1.243 166 Q HN 0.537 nan 8.270 nan 0.000 0.415 167 P HA -0.084 nan 4.420 nan 0.000 0.267 167 P C -0.700 176.748 177.300 0.246 0.000 1.201 167 P CA 0.194 63.458 63.100 0.273 0.000 0.775 167 P CB 0.651 32.534 31.700 0.305 0.000 0.854 168 S N 0.802 116.614 115.700 0.186 0.000 2.575 168 S HA 0.292 4.762 4.470 -0.000 0.000 0.278 168 S C -0.608 173.859 174.600 -0.223 0.000 1.139 168 S CA -0.974 57.244 58.200 0.030 0.000 0.954 168 S CB 0.839 64.062 63.200 0.038 0.000 1.054 168 S HN 0.330 nan 8.310 nan 0.000 0.483 169 K N 3.508 123.626 120.400 -0.471 0.000 2.307 169 K HA 0.093 4.413 4.320 -0.000 0.000 0.285 169 K C 0.702 177.056 176.600 -0.411 0.000 1.073 169 K CA 0.072 55.877 56.287 -0.803 0.000 0.996 169 K CB 0.106 32.215 32.500 -0.652 0.000 0.994 169 K HN 0.688 nan 8.250 nan 0.000 0.452 170 Q N 0.633 120.212 119.800 -0.369 0.000 2.793 170 Q HA -0.095 4.244 4.340 -0.000 0.000 0.220 170 Q C 1.499 177.402 176.000 -0.163 0.000 1.123 170 Q CA 0.776 56.462 55.803 -0.195 0.000 1.073 170 Q CB 0.518 29.174 28.738 -0.136 0.000 1.315 170 Q HN 0.820 nan 8.270 nan 0.000 0.619 171 S N 0.153 115.793 115.700 -0.101 0.000 2.383 171 S HA -0.149 4.321 4.470 -0.000 0.000 0.227 171 S C 0.944 175.496 174.600 -0.079 0.000 1.026 171 S CA 1.313 59.466 58.200 -0.077 0.000 0.981 171 S CB -0.340 62.830 63.200 -0.050 0.000 0.818 171 S HN 0.741 nan 8.310 nan 0.000 0.472 172 N N 2.124 120.778 118.700 -0.076 0.000 2.362 172 N HA 0.083 4.823 4.740 -0.000 0.000 0.211 172 N C -0.536 174.923 175.510 -0.084 0.000 1.170 172 N CA -0.114 52.895 53.050 -0.068 0.000 0.828 172 N CB -1.194 37.264 38.487 -0.048 0.000 1.034 172 N HN 0.363 nan 8.380 nan 0.000 0.475 173 N N -0.119 118.516 118.700 -0.108 0.000 2.714 173 N HA -0.194 4.545 4.740 -0.000 0.000 0.253 173 N C -1.072 174.428 175.510 -0.016 0.000 1.024 173 N CA 0.919 53.909 53.050 -0.099 0.000 0.726 173 N CB -0.958 37.484 38.487 -0.076 0.000 0.908 173 N HN 0.612 nan 8.380 nan 0.000 0.542 174 K N -0.028 120.343 120.400 -0.048 0.000 2.477 174 K HA 0.527 4.847 4.320 -0.000 0.000 0.255 174 K C -0.898 175.637 176.600 -0.109 0.000 0.952 174 K CA -0.542 55.789 56.287 0.074 0.000 0.826 174 K CB 1.405 33.925 32.500 0.034 0.000 1.331 174 K HN -0.045 nan 8.250 nan 0.000 0.437 175 Y N 1.178 121.212 120.300 -0.444 0.000 2.602 175 Y HA 0.567 5.118 4.550 0.003 0.000 0.330 175 Y C 0.198 175.612 175.900 -0.810 0.000 1.114 175 Y CA -1.086 56.594 58.100 -0.699 0.000 1.182 175 Y CB 1.593 39.526 38.460 -0.878 0.000 1.305 175 Y HN 0.483 nan 8.280 nan 0.000 0.502 176 M N 1.187 120.632 119.600 -0.259 0.000 2.484 176 M HA 0.968 5.448 4.480 -0.000 0.000 0.289 176 M C -2.054 174.389 176.300 0.237 0.000 1.206 176 M CA -0.663 54.676 55.300 0.064 0.000 0.892 176 M CB 2.860 35.480 32.600 0.033 0.000 1.712 176 M HN 0.695 nan 8.290 nan 0.000 0.462 177 A N 1.664 124.677 122.820 0.323 0.000 2.604 177 A HA 0.836 5.155 4.320 -0.000 0.000 0.295 177 A C -1.482 176.168 177.584 0.110 0.000 1.067 177 A CA -0.618 51.556 52.037 0.228 0.000 0.683 177 A CB 2.148 21.308 19.000 0.267 0.000 1.281 177 A HN 0.802 nan 8.150 nan 0.000 0.407 178 S N -0.127 115.596 115.700 0.040 0.000 2.526 178 S HA 0.830 5.299 4.470 -0.000 0.000 0.293 178 S C -0.577 173.923 174.600 -0.166 0.000 1.092 178 S CA -0.360 57.780 58.200 -0.100 0.000 0.980 178 S CB 1.696 64.791 63.200 -0.175 0.000 1.048 178 S HN 0.955 nan 8.310 nan 0.000 0.483 179 S N 1.564 117.133 115.700 -0.218 0.000 2.536 179 S HA 0.756 5.226 4.470 -0.000 0.000 0.287 179 S C -2.042 172.457 174.600 -0.169 0.000 1.101 179 S CA -0.451 57.729 58.200 -0.033 0.000 0.950 179 S CB 0.540 63.915 63.200 0.292 0.000 1.056 179 S HN 0.561 nan 8.310 nan 0.000 0.481 180 Y N 2.540 122.952 120.300 0.187 0.000 2.361 180 Y HA 0.600 5.148 4.550 -0.003 0.000 0.337 180 Y C -0.517 175.197 175.900 -0.312 0.000 0.965 180 Y CA -0.888 57.195 58.100 -0.030 0.000 1.091 180 Y CB 1.406 39.845 38.460 -0.035 0.000 1.182 180 Y HN 0.471 nan 8.280 nan 0.000 0.450 181 L N 4.806 125.702 121.223 -0.546 0.000 2.294 181 L HA 0.675 5.014 4.340 -0.000 0.000 0.283 181 L C -0.193 176.454 176.870 -0.371 0.000 1.015 181 L CA -0.273 54.114 54.840 -0.755 0.000 0.831 181 L CB 0.921 42.130 42.059 -1.417 0.000 1.217 181 L HN 0.717 nan 8.230 nan 0.000 0.420 182 T N 3.649 118.068 114.554 -0.225 0.000 2.797 182 T HA 0.750 5.100 4.350 -0.000 0.000 0.279 182 T C -0.315 174.321 174.700 -0.106 0.000 0.991 182 T CA -0.695 61.314 62.100 -0.152 0.000 0.979 182 T CB 1.057 69.856 68.868 -0.115 0.000 0.943 182 T HN 0.471 nan 8.240 nan 0.000 0.444 183 L N 2.491 123.664 121.223 -0.083 0.000 2.341 183 L HA 0.632 4.972 4.340 -0.000 0.000 0.267 183 L C 0.844 177.718 176.870 0.008 0.000 1.009 183 L CA -1.337 53.499 54.840 -0.007 0.000 0.819 183 L CB 2.370 44.469 42.059 0.067 0.000 1.323 183 L HN 0.900 nan 8.230 nan 0.000 0.425 184 T N -1.649 112.934 114.554 0.048 0.000 2.918 184 T HA 0.258 4.607 4.350 -0.000 0.000 0.302 184 T C 1.167 175.922 174.700 0.090 0.000 1.045 184 T CA -0.074 62.055 62.100 0.048 0.000 1.114 184 T CB 1.503 70.405 68.868 0.057 0.000 0.965 184 T HN 0.698 nan 8.240 nan 0.000 0.540 185 A N 2.271 125.139 122.820 0.081 0.000 2.076 185 A HA -0.095 4.225 4.320 -0.000 0.000 0.220 185 A C 2.481 180.193 177.584 0.214 0.000 1.160 185 A CA 1.346 53.477 52.037 0.157 0.000 0.653 185 A CB -0.720 18.346 19.000 0.110 0.000 0.801 185 A HN 0.940 nan 8.150 nan 0.000 0.455 186 R N -0.572 120.014 120.500 0.144 0.000 2.151 186 R HA -0.105 4.235 4.340 -0.000 0.000 0.220 186 R C 2.561 178.951 176.300 0.150 0.000 1.120 186 R CA 1.480 57.647 56.100 0.113 0.000 0.882 186 R CB -0.707 29.641 30.300 0.080 0.000 0.806 186 R HN 0.459 nan 8.270 nan 0.000 0.440 187 A N 1.433 124.362 122.820 0.182 0.000 1.893 187 A HA -0.321 3.999 4.320 -0.000 0.000 0.222 187 A C 1.982 179.799 177.584 0.389 0.000 1.309 187 A CA 2.122 54.339 52.037 0.298 0.000 0.681 187 A CB -1.810 17.384 19.000 0.323 0.000 0.842 187 A HN 0.799 nan 8.150 nan 0.000 0.468 188 W N 0.554 121.950 121.300 0.160 0.000 2.286 188 W HA -0.372 4.290 4.660 0.002 0.000 0.341 188 W C 1.900 178.519 176.519 0.168 0.000 1.359 188 W CA 2.672 60.093 57.345 0.127 0.000 1.269 188 W CB -0.527 28.937 29.460 0.006 0.000 1.123 188 W HN 0.471 nan 8.180 nan 0.000 0.467 189 E N -0.140 120.019 120.200 -0.067 0.000 2.108 189 E HA -0.299 4.051 4.350 -0.000 0.000 0.203 189 E C 2.451 178.936 176.600 -0.192 0.000 1.022 189 E CA 3.250 59.530 56.400 -0.200 0.000 0.823 189 E CB -1.284 28.399 29.700 -0.029 0.000 0.744 189 E HN 0.491 nan 8.360 nan 0.000 0.456 190 R N 1.089 121.518 120.500 -0.118 0.000 2.075 190 R HA -0.084 4.255 4.340 -0.000 0.000 0.230 190 R C 1.519 177.618 176.300 -0.335 0.000 1.140 190 R CA 2.113 58.076 56.100 -0.228 0.000 0.928 190 R CB -1.725 28.388 30.300 -0.311 0.000 0.834 190 R HN 0.448 nan 8.270 nan 0.000 0.429 191 H N -1.555 117.498 119.070 -0.027 0.000 2.307 191 H HA 0.397 4.953 4.556 -0.000 0.000 0.349 191 H C 1.201 176.424 175.328 -0.174 0.000 1.754 191 H CA 0.754 56.735 56.048 -0.111 0.000 1.431 191 H CB 0.938 30.593 29.762 -0.178 0.000 1.666 191 H HN 0.413 nan 8.280 nan 0.000 0.582 192 S N -1.483 114.136 115.700 -0.134 0.000 2.700 192 S HA 0.209 4.678 4.470 -0.000 0.000 0.272 192 S C -0.467 174.066 174.600 -0.111 0.000 1.052 192 S CA -0.083 58.051 58.200 -0.109 0.000 1.317 192 S CB 0.439 63.587 63.200 -0.087 0.000 1.212 192 S HN 0.379 nan 8.310 nan 0.000 0.675 193 S N 1.118 116.630 115.700 -0.313 0.000 2.672 193 S HA 0.694 5.163 4.470 -0.000 0.000 0.291 193 S C -2.038 172.270 174.600 -0.487 0.000 1.145 193 S CA -0.362 57.697 58.200 -0.235 0.000 1.013 193 S CB 0.914 64.039 63.200 -0.124 0.000 1.017 193 S HN 0.417 nan 8.310 nan 0.000 0.487 194 Y N 1.467 121.860 120.300 0.155 0.000 2.338 194 Y HA 0.589 5.139 4.550 0.001 0.000 0.333 194 Y C 0.319 176.335 175.900 0.192 0.000 0.968 194 Y CA -0.660 57.574 58.100 0.223 0.000 1.123 194 Y CB 1.909 40.566 38.460 0.329 0.000 1.165 194 Y HN 0.530 nan 8.280 nan 0.000 0.452 195 S N 2.549 118.411 115.700 0.271 0.000 2.500 195 S HA 0.562 5.032 4.470 -0.000 0.000 0.301 195 S C -1.269 173.299 174.600 -0.054 0.000 1.092 195 S CA -0.579 57.679 58.200 0.097 0.000 1.030 195 S CB 1.258 64.465 63.200 0.012 0.000 1.031 195 S HN 0.838 nan 8.310 nan 0.000 0.483 196 c N 6.623 125.047 118.600 -0.295 0.000 2.264 196 c HA 0.668 5.238 4.570 -0.000 0.000 0.322 196 c C -0.521 173.278 174.090 -0.484 0.000 1.210 196 c CA -0.318 55.555 56.329 -0.760 0.000 1.539 196 c CB -0.562 41.485 42.510 -0.773 0.000 2.167 196 c HN 0.909 nan 8.230 nan 0.000 0.463 197 Q N 4.859 124.377 119.800 -0.469 0.000 2.340 197 Q HA 0.740 5.080 4.340 -0.000 0.000 0.268 197 Q C -1.591 174.232 176.000 -0.295 0.000 1.031 197 Q CA -0.758 54.861 55.803 -0.307 0.000 0.804 197 Q CB 1.817 30.433 28.738 -0.204 0.000 1.286 197 Q HN 0.455 nan 8.270 nan 0.000 0.448 198 V N 2.175 121.929 119.914 -0.267 0.000 2.378 198 V HA 0.361 4.481 4.120 -0.000 0.000 0.288 198 V C -0.307 175.666 176.094 -0.201 0.000 1.016 198 V CA -0.570 61.582 62.300 -0.247 0.000 0.840 198 V CB 1.585 33.233 31.823 -0.291 0.000 0.994 198 V HN 0.880 nan 8.190 nan 0.000 0.431 199 T N 4.887 119.354 114.554 -0.145 0.000 2.781 199 T HA 0.330 4.679 4.350 -0.000 0.000 0.305 199 T C -0.315 174.374 174.700 -0.017 0.000 1.001 199 T CA -0.057 61.996 62.100 -0.079 0.000 0.950 199 T CB -0.300 68.527 68.868 -0.067 0.000 0.955 199 T HN 0.764 nan 8.240 nan 0.000 0.471 200 H N 3.731 122.759 119.070 -0.069 0.000 3.036 200 H HA 0.239 4.796 4.556 0.001 0.000 0.295 200 H C -0.481 174.917 175.328 0.116 0.000 1.124 200 H CA -0.392 55.642 56.048 -0.023 0.000 1.507 200 H CB 0.310 30.019 29.762 -0.088 0.000 1.591 200 H HN 0.546 nan 8.280 nan 0.000 0.510 201 E N 3.390 123.448 120.200 -0.237 0.000 3.855 201 E HA -0.130 4.220 4.350 -0.000 0.000 0.341 201 E C 1.041 177.584 176.600 -0.094 0.000 0.773 201 E CA 1.158 57.410 56.400 -0.246 0.000 1.318 201 E CB -1.678 27.790 29.700 -0.386 0.000 1.664 201 E HN 1.095 nan 8.360 nan 0.000 0.388 202 G N 0.431 109.213 108.800 -0.031 0.000 2.336 202 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.233 202 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.233 202 G C 0.049 174.991 174.900 0.069 0.000 1.053 202 G CA 0.635 45.734 45.100 -0.002 0.000 0.625 202 G HN 0.791 nan 8.290 nan 0.000 0.511 203 H N 1.578 120.620 119.070 -0.047 0.000 2.580 203 H HA 0.713 5.268 4.556 -0.001 0.000 0.322 203 H C -0.801 174.513 175.328 -0.023 0.000 1.082 203 H CA 0.310 56.344 56.048 -0.023 0.000 1.383 203 H CB 0.821 30.582 29.762 -0.003 0.000 1.450 203 H HN 0.033 nan 8.280 nan 0.000 0.505 204 T N 5.480 119.982 114.554 -0.086 0.000 2.758 204 T HA 0.316 4.666 4.350 -0.000 0.000 0.285 204 T C -0.341 174.196 174.700 -0.271 0.000 0.981 204 T CA -0.524 61.475 62.100 -0.169 0.000 0.965 204 T CB 0.748 69.556 68.868 -0.099 0.000 0.927 204 T HN 0.553 nan 8.240 nan 0.000 0.448 205 V N 3.705 123.424 119.914 -0.324 0.000 2.713 205 V HA 0.776 4.896 4.120 -0.000 0.000 0.307 205 V C -0.567 175.402 176.094 -0.208 0.000 1.052 205 V CA -0.658 61.473 62.300 -0.281 0.000 0.967 205 V CB 1.915 33.562 31.823 -0.293 0.000 1.019 205 V HN 0.970 nan 8.190 nan 0.000 0.459 206 E N 4.391 124.493 120.200 -0.164 0.000 2.263 206 E HA 0.513 4.862 4.350 -0.000 0.000 0.268 206 E C -1.623 174.900 176.600 -0.127 0.000 0.884 206 E CA -0.744 55.565 56.400 -0.152 0.000 0.766 206 E CB 1.631 31.258 29.700 -0.121 0.000 1.196 206 E HN 0.433 nan 8.360 nan 0.000 0.416 207 K N 2.214 122.528 120.400 -0.142 0.000 2.270 207 K HA 0.582 4.902 4.320 -0.000 0.000 0.255 207 K C -0.898 175.669 176.600 -0.055 0.000 0.936 207 K CA -0.762 55.463 56.287 -0.103 0.000 0.809 207 K CB 1.743 34.166 32.500 -0.127 0.000 1.131 207 K HN 0.677 nan 8.250 nan 0.000 0.427 208 S N 2.118 117.815 115.700 -0.006 0.000 2.632 208 S HA 0.824 5.294 4.470 -0.000 0.000 0.289 208 S C -1.084 173.579 174.600 0.104 0.000 1.115 208 S CA -0.754 57.481 58.200 0.058 0.000 0.889 208 S CB 1.047 64.270 63.200 0.039 0.000 1.116 208 S HN 0.379 nan 8.310 nan 0.000 0.486 209 L N -0.922 120.416 121.223 0.191 0.000 2.479 209 L HA 0.884 5.223 4.340 -0.000 0.000 0.255 209 L C -0.258 176.763 176.870 0.252 0.000 1.026 209 L CA -0.686 54.282 54.840 0.213 0.000 0.842 209 L CB 1.049 43.251 42.059 0.238 0.000 1.444 209 L HN 0.603 nan 8.230 nan 0.000 0.409 210 S N 0.000 115.820 115.700 0.199 0.000 2.498 210 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 210 S CA 0.000 58.291 58.200 0.151 0.000 1.107 210 S CB 0.000 63.244 63.200 0.073 0.000 0.593 210 S HN 0.000 nan 8.310 nan 0.000 0.517