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 2p8p_1_B DATA FIRST_RESID 1 DATA SEQUENCE RITLKESGPP LVKPTQTLTL TcSFSGFSLS DFGVGWIRQP PGKALEWLAI DATA SEQUENCE IYSDDDKRYS PSLNTRLTIT KDTSKNQVVL VVSPVDTATY FcAHRRGPTM DATA SEQUENCE DVWGQGITVT ISSTSTKGPS VFPLAPXXXX XXXXXTAALG cLVKDYFPEP DATA SEQUENCE VTVSWNSGAL TSGVHTFPAV LQSSGLYSLS SVVTVPSSSX XXQTYTcNVN DATA SEQUENCE HKPSNTKVDK RVEP 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.325 176.300 0.041 0.000 0.893 1 R CA 0.000 56.117 56.100 0.027 0.000 0.921 1 R CB 0.000 30.317 30.300 0.028 0.000 0.687 2 I N 4.003 124.590 120.570 0.028 0.000 2.496 2 I HA 0.219 4.390 4.170 0.001 0.000 0.285 2 I C 0.258 176.424 176.117 0.080 0.000 1.080 2 I CA 0.295 61.628 61.300 0.056 0.000 1.404 2 I CB 1.505 39.455 38.000 -0.083 0.000 1.403 2 I HN 0.620 nan 8.210 nan 0.000 0.539 3 T N 4.562 119.197 114.554 0.134 0.000 2.952 3 T HA 0.736 5.087 4.350 0.001 0.000 0.305 3 T C -0.772 174.040 174.700 0.185 0.000 1.064 3 T CA -0.863 61.316 62.100 0.130 0.000 1.008 3 T CB 1.755 70.681 68.868 0.097 0.000 1.078 3 T HN 0.209 nan 8.240 nan 0.000 0.459 4 L N 1.512 122.837 121.223 0.170 0.000 2.370 4 L HA 0.775 5.116 4.340 0.001 0.000 0.266 4 L C -0.234 176.717 176.870 0.135 0.000 1.002 4 L CA -0.737 54.212 54.840 0.182 0.000 0.818 4 L CB 2.273 44.419 42.059 0.144 0.000 1.325 4 L HN 0.743 nan 8.230 nan 0.000 0.418 5 K N 1.519 121.991 120.400 0.120 0.000 2.565 5 K HA 0.509 4.830 4.320 0.001 0.000 0.249 5 K C -1.351 175.314 176.600 0.109 0.000 0.958 5 K CA -0.631 55.720 56.287 0.107 0.000 0.806 5 K CB 1.666 34.218 32.500 0.087 0.000 1.194 5 K HN 0.552 nan 8.250 nan 0.000 0.434 6 E N 1.195 121.471 120.200 0.127 0.000 2.301 6 E HA 0.281 4.632 4.350 0.001 0.000 0.275 6 E C -0.894 175.797 176.600 0.151 0.000 1.030 6 E CA -0.236 56.272 56.400 0.179 0.000 0.852 6 E CB 1.546 31.382 29.700 0.226 0.000 1.060 6 E HN 0.545 nan 8.360 nan 0.000 0.401 7 S N 0.493 116.289 115.700 0.159 0.000 2.541 7 S HA 0.931 5.402 4.470 0.001 0.000 0.271 7 S C -0.095 174.547 174.600 0.071 0.000 1.133 7 S CA -0.381 57.876 58.200 0.095 0.000 0.876 7 S CB 2.018 65.259 63.200 0.068 0.000 1.105 7 S HN 0.806 nan 8.310 nan 0.000 0.470 8 G N 0.935 109.755 108.800 0.033 0.000 2.327 8 G HA2 0.473 4.434 3.960 0.001 0.000 0.291 8 G HA3 0.473 4.434 3.960 0.001 0.000 0.291 8 G C -3.479 171.415 174.900 -0.010 0.000 1.290 8 G CA -0.677 44.420 45.100 -0.005 0.000 0.857 8 G HN 0.740 nan 8.290 nan 0.000 0.520 9 P HA 0.276 nan 4.420 nan 0.000 0.271 9 P C -1.998 175.299 177.300 -0.006 0.000 1.226 9 P CA -1.033 62.058 63.100 -0.016 0.000 0.765 9 P CB 1.812 33.497 31.700 -0.025 0.000 0.835 10 P HA 0.063 nan 4.420 nan 0.000 0.236 10 P C 0.066 177.399 177.300 0.054 0.000 1.177 10 P CA 0.515 63.634 63.100 0.031 0.000 0.773 10 P CB 0.514 32.229 31.700 0.026 0.000 0.878 11 L N 0.144 121.400 121.223 0.055 0.000 2.439 11 L HA 0.431 4.772 4.340 0.001 0.000 0.270 11 L C -1.069 175.836 176.870 0.058 0.000 0.972 11 L CA -0.871 54.024 54.840 0.093 0.000 0.836 11 L CB 2.255 44.395 42.059 0.135 0.000 1.255 11 L HN -0.365 nan 8.230 nan 0.000 0.404 12 V N 4.121 124.066 119.914 0.051 0.000 2.914 12 V HA 0.576 4.697 4.120 0.001 0.000 0.314 12 V C -0.260 175.846 176.094 0.021 0.000 1.084 12 V CA -0.993 61.316 62.300 0.015 0.000 0.963 12 V CB 2.353 34.164 31.823 -0.021 0.000 1.025 12 V HN 0.636 nan 8.190 nan 0.000 0.432 13 K N 2.723 123.123 120.400 0.000 0.000 2.095 13 K HA 0.520 4.841 4.320 0.001 0.000 0.252 13 K C -2.655 173.932 176.600 -0.022 0.000 0.977 13 K CA -1.733 54.546 56.287 -0.013 0.000 0.900 13 K CB 1.389 33.877 32.500 -0.019 0.000 1.060 13 K HN 0.363 nan 8.250 nan 0.000 0.449 14 P HA -0.090 nan 4.420 nan 0.000 0.268 14 P C -0.010 177.273 177.300 -0.029 0.000 1.208 14 P CA 0.709 63.792 63.100 -0.028 0.000 0.777 14 P CB 0.452 32.132 31.700 -0.034 0.000 0.875 15 T N -2.591 111.945 114.554 -0.029 0.000 7.578 15 T HA -0.270 4.081 4.350 0.001 0.000 0.299 15 T C 0.321 175.001 174.700 -0.034 0.000 2.097 15 T CA 1.142 63.224 62.100 -0.031 0.000 3.248 15 T CB -2.261 66.590 68.868 -0.028 0.000 2.014 15 T HN 0.539 nan 8.240 nan 0.000 1.198 16 Q N 0.811 120.590 119.800 -0.036 0.000 2.222 16 Q HA 0.582 4.923 4.340 0.001 0.000 0.211 16 Q C -0.184 175.785 176.000 -0.053 0.000 1.013 16 Q CA -0.356 55.423 55.803 -0.040 0.000 0.993 16 Q CB 0.890 29.607 28.738 -0.035 0.000 1.151 16 Q HN 0.431 nan 8.270 nan 0.000 0.544 17 T N 1.653 116.172 114.554 -0.059 0.000 2.771 17 T HA 0.385 4.736 4.350 0.001 0.000 0.281 17 T C -0.925 173.718 174.700 -0.095 0.000 0.982 17 T CA -0.559 61.494 62.100 -0.078 0.000 0.978 17 T CB 0.533 69.357 68.868 -0.073 0.000 0.930 17 T HN 0.243 nan 8.240 nan 0.000 0.447 18 L N 4.050 125.196 121.223 -0.130 0.000 2.264 18 L HA 0.586 4.927 4.340 0.001 0.000 0.289 18 L C -0.314 176.431 176.870 -0.207 0.000 1.044 18 L CA 0.229 54.965 54.840 -0.174 0.000 0.807 18 L CB 1.074 42.995 42.059 -0.231 0.000 1.192 18 L HN 0.555 nan 8.230 nan 0.000 0.425 19 T N 6.757 121.202 114.554 -0.183 0.000 2.815 19 T HA 0.574 4.924 4.350 0.001 0.000 0.289 19 T C -0.376 174.211 174.700 -0.188 0.000 1.000 19 T CA -0.275 61.716 62.100 -0.183 0.000 0.958 19 T CB 0.608 69.406 68.868 -0.116 0.000 0.944 19 T HN 0.443 nan 8.240 nan 0.000 0.442 20 L N 2.717 123.776 121.223 -0.274 0.000 2.334 20 L HA 0.683 5.024 4.340 0.001 0.000 0.273 20 L C 0.241 177.085 176.870 -0.044 0.000 1.013 20 L CA -0.814 53.902 54.840 -0.206 0.000 0.816 20 L CB 2.042 43.843 42.059 -0.428 0.000 1.278 20 L HN 0.521 nan 8.230 nan 0.000 0.431 21 T N 0.352 115.010 114.554 0.173 0.000 2.863 21 T HA 0.291 4.642 4.350 0.001 0.000 0.285 21 T C -1.086 173.849 174.700 0.392 0.000 1.009 21 T CA -0.395 61.857 62.100 0.254 0.000 0.989 21 T CB 1.720 70.656 68.868 0.114 0.000 1.004 21 T HN 0.621 nan 8.240 nan 0.000 0.455 22 c N 3.586 122.415 118.600 0.382 0.000 2.321 22 c HA 0.663 5.234 4.570 0.001 0.000 0.323 22 c C 0.070 174.266 174.090 0.176 0.000 1.191 22 c CA -0.432 56.033 56.329 0.227 0.000 1.455 22 c CB -1.285 41.270 42.510 0.075 0.000 2.083 22 c HN 0.890 nan 8.230 nan 0.000 0.442 23 S N 5.535 121.292 115.700 0.094 0.000 2.480 23 S HA 0.796 5.267 4.470 0.001 0.000 0.286 23 S C -0.549 174.080 174.600 0.049 0.000 1.180 23 S CA -0.367 57.807 58.200 -0.043 0.000 1.075 23 S CB 0.632 63.801 63.200 -0.052 0.000 0.996 23 S HN 0.750 nan 8.310 nan 0.000 0.487 24 F N -0.227 119.670 119.950 -0.088 0.000 2.664 24 F HA 0.930 5.458 4.527 0.001 0.000 0.329 24 F C -0.237 175.450 175.800 -0.190 0.000 1.090 24 F CA -1.088 56.836 58.000 -0.127 0.000 0.978 24 F CB 1.314 40.204 39.000 -0.183 0.000 1.378 24 F HN 0.525 nan 8.300 nan 0.000 0.495 25 S N -1.075 114.725 115.700 0.167 0.000 2.547 25 S HA 0.672 5.143 4.470 0.001 0.000 0.270 25 S C -0.170 174.502 174.600 0.119 0.000 1.150 25 S CA -0.334 57.905 58.200 0.065 0.000 0.850 25 S CB 1.095 64.313 63.200 0.029 0.000 1.118 25 S HN 2.424 nan 8.310 nan 0.000 0.461 26 G N 0.433 109.289 108.800 0.094 0.000 2.201 26 G HA2 0.009 3.970 3.960 0.001 0.000 0.212 26 G HA3 0.009 3.970 3.960 0.001 0.000 0.212 26 G C -0.223 174.812 174.900 0.224 0.000 0.994 26 G CA 0.404 45.585 45.100 0.135 0.000 0.644 26 G HN 2.063 nan 8.290 nan 0.000 0.508 27 F N -0.862 119.112 119.950 0.041 0.000 2.779 27 F HA 0.866 5.394 4.527 0.001 0.000 0.316 27 F C -0.620 175.283 175.800 0.171 0.000 1.164 27 F CA -0.838 57.180 58.000 0.031 0.000 0.924 27 F CB 1.156 40.089 39.000 -0.112 0.000 1.348 27 F HN 0.504 nan 8.300 nan 0.000 0.467 28 S N 0.331 116.189 115.700 0.263 0.000 2.570 28 S HA 0.572 5.043 4.470 0.001 0.000 0.286 28 S C -0.537 174.254 174.600 0.319 0.000 1.099 28 S CA -0.769 57.548 58.200 0.194 0.000 0.913 28 S CB 1.669 64.962 63.200 0.155 0.000 1.085 28 S HN 0.892 nan 8.310 nan 0.000 0.480 29 L N 3.234 124.633 121.223 0.294 0.000 2.672 29 L HA 0.183 4.523 4.340 0.001 0.000 0.236 29 L C 1.052 178.035 176.870 0.188 0.000 1.186 29 L CA 0.198 55.208 54.840 0.282 0.000 0.977 29 L CB -0.201 42.053 42.059 0.326 0.000 1.203 29 L HN 0.817 nan 8.230 nan 0.000 0.448 30 S N -4.280 111.523 115.700 0.171 0.000 2.578 30 S HA 0.161 4.632 4.470 0.001 0.000 0.228 30 S C 0.365 175.051 174.600 0.143 0.000 1.022 30 S CA -0.657 57.622 58.200 0.131 0.000 0.967 30 S CB 0.258 63.523 63.200 0.108 0.000 0.914 30 S HN 0.142 nan 8.310 nan 0.000 0.515 31 D N 2.493 122.998 120.400 0.174 0.000 2.389 31 D HA 0.197 4.838 4.640 0.001 0.000 0.247 31 D C -0.386 176.016 176.300 0.171 0.000 1.128 31 D CA -0.261 53.852 54.000 0.188 0.000 0.884 31 D CB 0.275 41.202 40.800 0.211 0.000 1.194 31 D HN 0.278 nan 8.370 nan 0.000 0.441 32 F N 1.509 121.501 119.950 0.070 0.000 2.580 32 F HA 0.146 4.674 4.527 0.001 0.000 0.398 32 F C 1.682 177.506 175.800 0.040 0.000 1.023 32 F CA 1.254 59.283 58.000 0.048 0.000 1.188 32 F CB 0.088 39.105 39.000 0.028 0.000 1.005 32 F HN 0.595 nan 8.300 nan 0.000 0.546 33 G N 3.618 111.996 108.800 -0.703 0.000 2.189 33 G HA2 -0.284 3.677 3.960 0.001 0.000 0.267 33 G HA3 -0.284 3.677 3.960 0.001 0.000 0.267 33 G C 0.236 175.076 174.900 -0.100 0.000 0.975 33 G CA 0.175 44.990 45.100 -0.475 0.000 0.644 33 G HN 0.761 nan 8.290 nan 0.000 0.537 34 V N 0.152 120.044 119.914 -0.036 0.000 3.287 34 V HA 0.559 4.679 4.120 0.001 0.000 0.306 34 V C 1.150 177.239 176.094 -0.008 0.000 1.103 34 V CA 1.063 63.330 62.300 -0.055 0.000 1.159 34 V CB 1.312 33.152 31.823 0.027 0.000 1.036 34 V HN 1.541 nan 8.190 nan 0.000 0.487 35 G N 1.172 109.738 108.800 -0.390 0.000 2.519 35 G HA2 0.446 4.407 3.960 0.001 0.000 0.292 35 G HA3 0.446 4.407 3.960 0.001 0.000 0.292 35 G C -2.289 172.342 174.900 -0.448 0.000 1.507 35 G CA -0.842 44.062 45.100 -0.327 0.000 0.806 35 G HN 0.541 nan 8.290 nan 0.000 0.523 36 W N 0.147 121.248 121.300 -0.331 0.000 2.587 36 W HA 0.758 5.419 4.660 0.001 0.000 0.324 36 W C -0.504 175.868 176.519 -0.244 0.000 1.040 36 W CA -0.631 56.592 57.345 -0.203 0.000 1.222 36 W CB 2.083 31.473 29.460 -0.117 0.000 1.381 36 W HN 0.357 nan 8.180 nan 0.000 0.483 37 I N 3.451 124.134 120.570 0.188 0.000 2.619 37 I HA 0.501 4.671 4.170 0.001 0.000 0.292 37 I C -0.159 176.156 176.117 0.329 0.000 1.100 37 I CA -1.209 60.234 61.300 0.238 0.000 1.043 37 I CB 1.864 40.074 38.000 0.350 0.000 1.239 37 I HN 0.418 nan 8.210 nan 0.000 0.420 38 R N 3.959 124.537 120.500 0.131 0.000 2.873 38 R HA 0.816 5.157 4.340 0.001 0.000 0.264 38 R C -1.075 175.223 176.300 -0.003 0.000 1.026 38 R CA -0.915 55.088 56.100 -0.162 0.000 1.002 38 R CB 1.919 31.776 30.300 -0.738 0.000 1.174 38 R HN 0.650 nan 8.270 nan 0.000 0.488 39 Q N 1.590 121.334 119.800 -0.093 0.000 2.350 39 Q HA 0.371 4.712 4.340 0.001 0.000 0.255 39 Q C -2.638 173.348 176.000 -0.024 0.000 0.951 39 Q CA -2.150 53.676 55.803 0.039 0.000 0.751 39 Q CB 2.576 31.453 28.738 0.231 0.000 1.296 39 Q HN 0.464 nan 8.270 nan 0.000 0.453 40 P HA 0.104 nan 4.420 nan 0.000 0.268 40 P C -2.537 174.786 177.300 0.038 0.000 1.205 40 P CA -0.881 62.224 63.100 0.008 0.000 0.771 40 P CB 0.148 31.861 31.700 0.021 0.000 0.858 41 P HA -0.036 nan 4.420 nan 0.000 0.253 41 P C 0.689 178.027 177.300 0.063 0.000 1.159 41 P CA 1.661 64.799 63.100 0.064 0.000 0.779 41 P CB -0.459 31.290 31.700 0.082 0.000 0.745 42 G N 2.104 110.940 108.800 0.061 0.000 2.324 42 G HA2 -0.250 3.711 3.960 0.001 0.000 0.292 42 G HA3 -0.250 3.711 3.960 0.001 0.000 0.292 42 G C -0.041 174.889 174.900 0.050 0.000 1.079 42 G CA -0.067 45.067 45.100 0.056 0.000 1.026 42 G HN 0.544 nan 8.290 nan 0.000 0.506 43 K N -1.194 119.238 120.400 0.053 0.000 2.308 43 K HA 0.794 5.115 4.320 0.001 0.000 0.268 43 K C 0.372 177.006 176.600 0.056 0.000 0.992 43 K CA -0.410 55.907 56.287 0.050 0.000 0.836 43 K CB 1.287 33.816 32.500 0.048 0.000 1.507 43 K HN 0.708 nan 8.250 nan 0.000 0.394 44 A N 0.859 123.714 122.820 0.058 0.000 2.272 44 A HA 0.532 4.853 4.320 0.001 0.000 0.275 44 A C -0.220 177.421 177.584 0.096 0.000 1.096 44 A CA -0.428 51.649 52.037 0.067 0.000 0.822 44 A CB 0.018 19.055 19.000 0.062 0.000 1.088 44 A HN 0.501 nan 8.150 nan 0.000 0.495 45 L N 0.476 121.769 121.223 0.117 0.000 2.417 45 L HA 0.375 4.716 4.340 0.001 0.000 0.268 45 L C 0.564 177.543 176.870 0.182 0.000 1.158 45 L CA 0.144 55.093 54.840 0.182 0.000 0.819 45 L CB 0.655 42.835 42.059 0.201 0.000 1.112 45 L HN 0.815 nan 8.230 nan 0.000 0.458 46 E N 1.994 122.316 120.200 0.204 0.000 2.265 46 E HA 0.122 4.472 4.350 0.001 0.000 0.262 46 E C -1.639 175.116 176.600 0.258 0.000 0.889 46 E CA -0.753 55.766 56.400 0.198 0.000 0.789 46 E CB 1.263 31.035 29.700 0.120 0.000 1.221 46 E HN 0.473 nan 8.360 nan 0.000 0.414 47 W N 6.525 127.892 121.300 0.111 0.000 2.303 47 W HA 0.148 4.808 4.660 0.001 0.000 0.318 47 W C -0.161 176.428 176.519 0.118 0.000 1.362 47 W CA 0.085 57.495 57.345 0.109 0.000 1.234 47 W CB 0.532 30.038 29.460 0.078 0.000 1.248 47 W HN 0.666 nan 8.180 nan 0.000 0.546 48 L N 4.465 125.415 121.223 -0.456 0.000 2.435 48 L HA 0.533 4.874 4.340 0.001 0.000 0.195 48 L C 0.950 177.395 176.870 -0.708 0.000 1.072 48 L CA 0.407 55.027 54.840 -0.367 0.000 0.833 48 L CB -0.723 41.276 42.059 -0.100 0.000 1.081 48 L HN 0.506 nan 8.230 nan 0.000 0.485 49 A N -0.530 121.628 122.820 -1.103 0.000 2.540 49 A HA 0.713 5.034 4.320 0.001 0.000 0.291 49 A C -1.897 175.271 177.584 -0.693 0.000 1.083 49 A CA -0.320 51.177 52.037 -0.900 0.000 0.650 49 A CB 1.805 20.645 19.000 -0.267 0.000 1.292 49 A HN 0.025 nan 8.150 nan 0.000 0.435 50 I N -0.116 120.237 120.570 -0.363 0.000 2.787 50 I HA 0.688 4.859 4.170 0.001 0.000 0.294 50 I C -1.967 173.950 176.117 -0.333 0.000 1.365 50 I CA -0.664 60.483 61.300 -0.255 0.000 1.029 50 I CB 1.740 39.686 38.000 -0.091 0.000 1.313 50 I HN 0.835 nan 8.210 nan 0.000 0.431 51 I N 6.005 126.345 120.570 -0.383 0.000 2.647 51 I HA 0.521 4.692 4.170 0.001 0.000 0.295 51 I C -1.523 174.349 176.117 -0.408 0.000 1.078 51 I CA -0.340 60.795 61.300 -0.275 0.000 1.048 51 I CB 1.744 39.704 38.000 -0.066 0.000 1.239 51 I HN 0.552 nan 8.210 nan 0.000 0.421 52 Y N 3.310 123.591 120.300 -0.031 0.000 2.654 52 Y HA 0.354 4.905 4.550 0.001 0.000 0.327 52 Y C 1.514 177.397 175.900 -0.029 0.000 1.122 52 Y CA -0.544 57.523 58.100 -0.054 0.000 1.227 52 Y CB 1.208 39.608 38.460 -0.100 0.000 1.370 52 Y HN 0.459 nan 8.280 nan 0.000 0.528 53 S N 0.151 115.938 115.700 0.146 0.000 2.419 53 S HA -0.167 4.304 4.470 0.001 0.000 0.235 53 S C 0.799 175.431 174.600 0.055 0.000 1.019 53 S CA 1.726 59.974 58.200 0.079 0.000 0.982 53 S CB -0.471 62.743 63.200 0.024 0.000 0.789 53 S HN 0.759 nan 8.310 nan 0.000 0.490 54 D N 0.060 120.481 120.400 0.034 0.000 2.395 54 D HA 0.145 4.786 4.640 0.001 0.000 0.226 54 D C 0.001 176.330 176.300 0.048 0.000 1.146 54 D CA -0.015 53.995 54.000 0.018 0.000 0.830 54 D CB -0.555 40.219 40.800 -0.043 0.000 0.958 54 D HN 0.076 nan 8.370 nan 0.000 0.501 55 D N -0.239 120.207 120.400 0.077 0.000 2.983 55 D HA -0.225 4.416 4.640 0.001 0.000 0.225 55 D C -0.877 175.472 176.300 0.082 0.000 1.174 55 D CA 0.989 55.035 54.000 0.076 0.000 0.831 55 D CB -0.934 39.903 40.800 0.061 0.000 1.104 55 D HN 0.455 nan 8.370 nan 0.000 0.421 56 D N 0.352 120.822 120.400 0.117 0.000 2.308 56 D HA 0.382 5.023 4.640 0.001 0.000 0.251 56 D C -0.275 176.132 176.300 0.178 0.000 1.127 56 D CA 0.160 54.238 54.000 0.130 0.000 0.876 56 D CB 0.512 41.367 40.800 0.093 0.000 1.176 56 D HN 0.197 nan 8.370 nan 0.000 0.446 57 K N 3.147 123.586 120.400 0.066 0.000 2.426 57 K HA 0.685 5.006 4.320 0.001 0.000 0.251 57 K C -0.444 176.050 176.600 -0.177 0.000 0.941 57 K CA -1.110 55.117 56.287 -0.100 0.000 0.808 57 K CB 2.295 34.672 32.500 -0.206 0.000 1.265 57 K HN 0.178 nan 8.250 nan 0.000 0.432 58 R N 1.430 121.735 120.500 -0.324 0.000 2.698 58 R HA 0.462 4.803 4.340 0.001 0.000 0.275 58 R C -1.393 174.648 176.300 -0.432 0.000 1.001 58 R CA -0.862 55.127 56.100 -0.186 0.000 0.896 58 R CB 1.330 31.749 30.300 0.197 0.000 1.218 58 R HN 0.619 nan 8.270 nan 0.000 0.462 59 Y N -1.033 119.375 120.300 0.179 0.000 2.576 59 Y HA 0.348 4.899 4.550 0.001 0.000 0.346 59 Y C 0.668 176.703 175.900 0.226 0.000 1.018 59 Y CA -0.815 57.331 58.100 0.076 0.000 1.050 59 Y CB 1.836 40.313 38.460 0.029 0.000 1.280 59 Y HN 0.481 nan 8.280 nan 0.000 0.474 60 S N 2.566 118.463 115.700 0.327 0.000 2.525 60 S HA 0.093 4.564 4.470 0.001 0.000 0.285 60 S C -1.796 172.956 174.600 0.253 0.000 1.283 60 S CA -0.993 57.423 58.200 0.361 0.000 1.072 60 S CB 0.443 63.794 63.200 0.253 0.000 0.867 60 S HN 0.451 nan 8.310 nan 0.000 0.492 61 P HA -0.051 nan 4.420 nan 0.000 0.221 61 P C 1.085 178.448 177.300 0.105 0.000 1.145 61 P CA 0.907 64.096 63.100 0.149 0.000 0.795 61 P CB 0.117 31.892 31.700 0.125 0.000 0.775 62 S N -1.082 114.682 115.700 0.106 0.000 2.395 62 S HA -0.001 4.469 4.470 0.001 0.000 0.225 62 S C 1.300 175.934 174.600 0.055 0.000 1.027 62 S CA 0.883 59.128 58.200 0.074 0.000 0.965 62 S CB -0.433 62.814 63.200 0.078 0.000 0.812 62 S HN 0.065 nan 8.310 nan 0.000 0.482 63 L N 2.450 123.712 121.223 0.065 0.000 2.640 63 L HA 0.286 4.627 4.340 0.001 0.000 0.230 63 L C 1.741 178.600 176.870 -0.018 0.000 1.123 63 L CA 0.039 54.895 54.840 0.028 0.000 0.900 63 L CB -1.316 40.767 42.059 0.039 0.000 1.146 63 L HN 0.347 nan 8.230 nan 0.000 0.484 64 N N 0.469 119.173 118.700 0.008 0.000 2.089 64 N HA -0.351 4.389 4.740 0.001 0.000 0.198 64 N C 1.649 177.061 175.510 -0.163 0.000 1.017 64 N CA 2.571 55.594 53.050 -0.044 0.000 0.880 64 N CB 0.218 38.728 38.487 0.038 0.000 1.042 64 N HN 0.489 nan 8.380 nan 0.000 0.446 65 T N -1.814 112.682 114.554 -0.096 0.000 2.833 65 T HA -0.065 4.286 4.350 0.001 0.000 0.269 65 T C 1.876 176.500 174.700 -0.127 0.000 1.054 65 T CA 1.121 63.163 62.100 -0.096 0.000 1.135 65 T CB -0.193 68.643 68.868 -0.052 0.000 0.869 65 T HN 0.372 nan 8.240 nan 0.000 0.466 66 R N -0.102 120.318 120.500 -0.134 0.000 2.225 66 R HA 0.452 4.793 4.340 0.001 0.000 0.194 66 R C 0.456 176.644 176.300 -0.187 0.000 0.957 66 R CA -0.113 55.907 56.100 -0.133 0.000 1.042 66 R CB 0.108 30.356 30.300 -0.086 0.000 1.004 66 R HN 0.320 nan 8.270 nan 0.000 0.509 67 L N 1.717 122.788 121.223 -0.253 0.000 2.349 67 L HA 0.274 4.614 4.340 0.001 0.000 0.275 67 L C -0.420 176.143 176.870 -0.512 0.000 1.115 67 L CA 0.124 54.783 54.840 -0.300 0.000 0.820 67 L CB 1.475 43.434 42.059 -0.166 0.000 1.135 67 L HN 0.045 nan 8.230 nan 0.000 0.445 68 T N 3.960 118.370 114.554 -0.239 0.000 3.011 68 T HA 0.475 4.825 4.350 0.001 0.000 0.303 68 T C -0.602 174.154 174.700 0.095 0.000 0.997 68 T CA -0.330 61.710 62.100 -0.100 0.000 1.007 68 T CB 1.783 70.588 68.868 -0.104 0.000 1.017 68 T HN 0.368 nan 8.240 nan 0.000 0.443 69 I N 3.703 124.463 120.570 0.318 0.000 2.433 69 I HA 0.683 4.854 4.170 0.001 0.000 0.292 69 I C -0.034 176.154 176.117 0.118 0.000 1.001 69 I CA -0.213 61.179 61.300 0.154 0.000 1.119 69 I CB 1.493 39.558 38.000 0.108 0.000 1.289 69 I HN 0.846 nan 8.210 nan 0.000 0.438 70 T N 3.242 117.849 114.554 0.090 0.000 2.864 70 T HA 0.730 5.081 4.350 0.001 0.000 0.289 70 T C -1.041 173.723 174.700 0.106 0.000 1.082 70 T CA -0.918 61.232 62.100 0.084 0.000 1.009 70 T CB 2.091 70.993 68.868 0.057 0.000 1.234 70 T HN 0.670 nan 8.240 nan 0.000 0.526 71 K N -0.304 120.152 120.400 0.093 0.000 2.527 71 K HA 0.649 4.970 4.320 0.001 0.000 0.260 71 K C -2.040 174.604 176.600 0.075 0.000 0.937 71 K CA -0.846 55.507 56.287 0.110 0.000 0.826 71 K CB 2.112 34.691 32.500 0.132 0.000 1.359 71 K HN 0.519 nan 8.250 nan 0.000 0.434 72 D N 2.316 122.751 120.400 0.058 0.000 2.420 72 D HA 0.179 4.820 4.640 0.001 0.000 0.255 72 D C -0.086 176.220 176.300 0.009 0.000 1.185 72 D CA -0.442 53.571 54.000 0.020 0.000 0.904 72 D CB 1.627 42.421 40.800 -0.009 0.000 1.102 72 D HN 0.650 nan 8.370 nan 0.000 0.534 73 T N 0.796 115.374 114.554 0.040 0.000 2.849 73 T HA -0.159 4.192 4.350 0.001 0.000 0.270 73 T C 1.726 176.426 174.700 0.000 0.000 1.066 73 T CA 1.413 63.545 62.100 0.054 0.000 1.130 73 T CB 0.176 69.085 68.868 0.069 0.000 0.864 73 T HN 0.317 nan 8.240 nan 0.000 0.481 74 S N 0.572 116.260 115.700 -0.020 0.000 2.377 74 S HA 0.030 4.501 4.470 0.001 0.000 0.223 74 S C 1.772 176.320 174.600 -0.088 0.000 1.030 74 S CA 0.649 58.825 58.200 -0.040 0.000 0.970 74 S CB -0.065 63.120 63.200 -0.024 0.000 0.830 74 S HN 0.437 nan 8.310 nan 0.000 0.473 75 K N 0.902 121.237 120.400 -0.109 0.000 2.444 75 K HA 0.236 4.556 4.320 0.001 0.000 0.193 75 K C -0.081 176.341 176.600 -0.296 0.000 1.024 75 K CA 0.134 56.328 56.287 -0.155 0.000 1.077 75 K CB -0.134 32.299 32.500 -0.111 0.000 0.833 75 K HN 0.471 nan 8.250 nan 0.000 0.517 76 N N 1.951 120.410 118.700 -0.402 0.000 2.740 76 N HA -0.213 4.527 4.740 0.001 0.000 0.248 76 N C -1.178 173.563 175.510 -1.280 0.000 1.062 76 N CA 0.456 52.922 53.050 -0.974 0.000 0.704 76 N CB -0.617 37.272 38.487 -0.997 0.000 0.968 76 N HN 0.319 nan 8.380 nan 0.000 0.547 77 Q N -0.358 119.127 119.800 -0.525 0.000 2.423 77 Q HA 0.758 5.099 4.340 0.001 0.000 0.278 77 Q C -0.997 175.054 176.000 0.085 0.000 1.097 77 Q CA -0.883 54.795 55.803 -0.208 0.000 0.809 77 Q CB 3.055 31.724 28.738 -0.115 0.000 1.391 77 Q HN -0.008 nan 8.270 nan 0.000 0.428 78 V N 1.524 121.576 119.914 0.230 0.000 2.709 78 V HA 0.492 4.613 4.120 0.001 0.000 0.308 78 V C -0.813 175.487 176.094 0.344 0.000 1.062 78 V CA -0.705 61.780 62.300 0.307 0.000 0.901 78 V CB 2.160 34.219 31.823 0.394 0.000 1.003 78 V HN 0.525 nan 8.190 nan 0.000 0.425 79 V N 5.167 125.215 119.914 0.223 0.000 2.628 79 V HA 0.603 4.723 4.120 0.001 0.000 0.306 79 V C -0.814 175.244 176.094 -0.060 0.000 1.045 79 V CA -0.701 61.657 62.300 0.097 0.000 0.905 79 V CB 1.977 33.814 31.823 0.024 0.000 0.997 79 V HN 0.662 nan 8.190 nan 0.000 0.436 80 L N 5.428 126.429 121.223 -0.370 0.000 2.376 80 L HA 0.750 5.090 4.340 0.001 0.000 0.275 80 L C -0.757 175.856 176.870 -0.428 0.000 0.987 80 L CA 0.023 54.507 54.840 -0.593 0.000 0.828 80 L CB 1.816 43.027 42.059 -1.414 0.000 1.249 80 L HN 0.430 nan 8.230 nan 0.000 0.409 81 V N 5.393 125.142 119.914 -0.275 0.000 2.667 81 V HA 0.928 5.049 4.120 0.001 0.000 0.308 81 V C -0.622 175.346 176.094 -0.210 0.000 1.048 81 V CA -0.213 61.956 62.300 -0.218 0.000 0.928 81 V CB 2.021 33.758 31.823 -0.144 0.000 1.004 81 V HN 0.764 nan 8.190 nan 0.000 0.444 82 V N 0.894 120.787 119.914 -0.035 0.000 3.155 82 V HA 0.851 4.972 4.120 0.001 0.000 0.272 82 V C -0.767 175.321 176.094 -0.011 0.000 1.639 82 V CA -0.376 61.912 62.300 -0.020 0.000 1.006 82 V CB 1.279 33.086 31.823 -0.026 0.000 1.244 82 V HN 1.159 nan 8.190 nan 0.000 0.458 83 S N 0.689 116.391 115.700 0.004 0.000 2.627 83 S HA 0.836 5.306 4.470 0.001 0.000 0.283 83 S C -2.545 172.064 174.600 0.014 0.000 1.127 83 S CA -1.343 56.857 58.200 0.001 0.000 0.863 83 S CB 2.064 65.263 63.200 -0.001 0.000 1.121 83 S HN 0.594 nan 8.310 nan 0.000 0.479 84 P HA -0.082 nan 4.420 nan 0.000 0.224 84 P C 1.542 178.862 177.300 0.033 0.000 1.142 84 P CA 1.189 64.297 63.100 0.014 0.000 0.778 84 P CB -0.218 31.474 31.700 -0.014 0.000 0.764 85 V N -3.584 116.348 119.914 0.031 0.000 2.871 85 V HA -0.066 4.055 4.120 0.001 0.000 0.256 85 V C 1.313 177.443 176.094 0.060 0.000 1.082 85 V CA 1.667 63.990 62.300 0.039 0.000 1.105 85 V CB -1.000 30.841 31.823 0.029 0.000 0.713 85 V HN 0.021 nan 8.190 nan 0.000 0.473 86 D N 0.779 121.226 120.400 0.079 0.000 2.349 86 D HA 0.052 4.693 4.640 0.001 0.000 0.224 86 D C 0.557 176.975 176.300 0.196 0.000 1.029 86 D CA 0.467 54.551 54.000 0.139 0.000 0.879 86 D CB 0.077 40.959 40.800 0.137 0.000 0.906 86 D HN 0.452 nan 8.370 nan 0.000 0.528 87 T N 1.545 116.182 114.554 0.138 0.000 2.817 87 T HA 0.419 4.770 4.350 0.001 0.000 0.295 87 T C 0.233 175.010 174.700 0.128 0.000 0.958 87 T CA -0.021 62.173 62.100 0.156 0.000 1.157 87 T CB 0.965 69.911 68.868 0.131 0.000 0.898 87 T HN 0.150 nan 8.240 nan 0.000 0.536 88 A N 3.327 126.243 122.820 0.160 0.000 2.483 88 A HA 0.654 4.975 4.320 0.001 0.000 0.294 88 A C -0.510 177.081 177.584 0.010 0.000 1.077 88 A CA -0.998 51.037 52.037 -0.003 0.000 0.633 88 A CB 0.840 19.692 19.000 -0.247 0.000 1.318 88 A HN 0.514 nan 8.150 nan 0.000 0.455 89 T N 1.440 115.903 114.554 -0.152 0.000 2.744 89 T HA 0.557 4.907 4.350 0.001 0.000 0.291 89 T C -1.229 173.193 174.700 -0.464 0.000 0.957 89 T CA 0.502 62.469 62.100 -0.222 0.000 1.002 89 T CB -0.176 68.510 68.868 -0.304 0.000 0.919 89 T HN 0.326 nan 8.240 nan 0.000 0.468 90 Y N 2.793 122.931 120.300 -0.270 0.000 2.335 90 Y HA 0.526 5.077 4.550 0.001 0.000 0.339 90 Y C -0.149 175.673 175.900 -0.130 0.000 0.987 90 Y CA -1.041 57.008 58.100 -0.085 0.000 1.140 90 Y CB 0.691 39.231 38.460 0.133 0.000 1.173 90 Y HN 0.527 nan 8.280 nan 0.000 0.486 91 F N 2.249 122.412 119.950 0.356 0.000 2.507 91 F HA 0.630 5.157 4.527 0.001 0.000 0.327 91 F C -0.006 175.728 175.800 -0.110 0.000 1.068 91 F CA -1.407 56.714 58.000 0.201 0.000 0.965 91 F CB 1.252 40.465 39.000 0.355 0.000 1.192 91 F HN 0.479 nan 8.300 nan 0.000 0.476 92 c N 0.995 119.468 118.600 -0.211 0.000 2.455 92 c HA 1.000 5.570 4.570 0.001 0.000 0.320 92 c C -0.491 173.314 174.090 -0.474 0.000 1.226 92 c CA -0.698 55.142 56.329 -0.815 0.000 1.569 92 c CB 0.279 41.960 42.510 -1.382 0.000 2.200 92 c HN 1.122 nan 8.230 nan 0.000 0.491 93 A N 2.408 124.856 122.820 -0.620 0.000 2.498 93 A HA 0.759 5.080 4.320 0.001 0.000 0.298 93 A C -0.969 176.324 177.584 -0.485 0.000 1.075 93 A CA -0.337 51.317 52.037 -0.638 0.000 0.714 93 A CB 1.070 19.275 19.000 -1.326 0.000 1.299 93 A HN 1.198 nan 8.150 nan 0.000 0.407 94 H N 1.874 120.646 119.070 -0.496 0.000 2.502 94 H HA 0.515 5.072 4.556 0.001 0.000 0.327 94 H C -0.634 174.414 175.328 -0.468 0.000 1.099 94 H CA -0.087 55.615 56.048 -0.576 0.000 1.323 94 H CB 0.782 30.089 29.762 -0.759 0.000 1.450 94 H HN 0.707 nan 8.280 nan 0.000 0.502 95 R N 4.682 124.543 120.500 -1.065 0.000 2.494 95 R HA 0.318 4.659 4.340 0.001 0.000 0.305 95 R C -0.314 175.437 176.300 -0.916 0.000 0.959 95 R CA -0.847 54.815 56.100 -0.731 0.000 0.864 95 R CB 1.372 31.445 30.300 -0.377 0.000 1.159 95 R HN 0.752 nan 8.270 nan 0.000 0.446 96 R N 1.008 121.193 120.500 -0.525 0.000 2.615 96 R HA 0.212 4.553 4.340 0.001 0.000 0.270 96 R C 0.422 176.639 176.300 -0.138 0.000 1.081 96 R CA 0.054 55.990 56.100 -0.272 0.000 1.154 96 R CB 1.013 31.268 30.300 -0.075 0.000 1.063 96 R HN 0.753 nan 8.270 nan 0.000 0.519 97 G N 1.906 110.680 108.800 -0.043 0.000 2.557 97 G HA2 0.399 4.360 3.960 0.001 0.000 0.292 97 G HA3 0.399 4.360 3.960 0.001 0.000 0.292 97 G C -2.458 172.484 174.900 0.070 0.000 1.237 97 G CA -1.132 43.983 45.100 0.026 0.000 0.978 97 G HN 0.325 nan 8.290 nan 0.000 0.498 98 P HA 0.239 nan 4.420 nan 0.000 0.276 98 P C 0.564 177.917 177.300 0.089 0.000 1.261 98 P CA -0.248 62.912 63.100 0.100 0.000 0.800 98 P CB 0.562 32.339 31.700 0.129 0.000 1.066 99 T N 0.102 114.683 114.554 0.045 0.000 3.541 99 T HA 0.059 4.410 4.350 0.001 0.000 0.255 99 T C 0.560 175.264 174.700 0.008 0.000 1.158 99 T CA 0.636 62.752 62.100 0.027 0.000 1.000 99 T CB -0.842 68.034 68.868 0.013 0.000 1.008 99 T HN 0.163 nan 8.240 nan 0.000 0.568 100 M N 3.110 122.735 119.600 0.041 0.000 2.261 100 M HA 0.177 4.658 4.480 0.001 0.000 0.349 100 M C 0.978 177.344 176.300 0.109 0.000 1.305 100 M CA -1.176 54.074 55.300 -0.084 0.000 1.240 100 M CB 0.662 33.082 32.600 -0.300 0.000 1.394 100 M HN 0.175 nan 8.290 nan 0.000 0.438 101 D N 2.276 122.708 120.400 0.053 0.000 2.144 101 D HA -0.044 4.597 4.640 0.001 0.000 0.200 101 D C 0.199 176.623 176.300 0.207 0.000 0.978 101 D CA 0.896 54.978 54.000 0.137 0.000 0.833 101 D CB 0.293 41.148 40.800 0.092 0.000 0.961 101 D HN 0.314 nan 8.370 nan 0.000 0.470 102 V N 0.038 120.055 119.914 0.172 0.000 2.638 102 V HA 0.419 4.540 4.120 0.001 0.000 0.306 102 V C -1.192 175.010 176.094 0.179 0.000 1.052 102 V CA -1.057 61.363 62.300 0.199 0.000 0.885 102 V CB 1.675 33.533 31.823 0.058 0.000 0.999 102 V HN 0.066 nan 8.190 nan 0.000 0.424 103 W N 1.610 122.882 121.300 -0.047 0.000 2.736 103 W HA 0.816 5.476 4.660 0.001 0.000 0.355 103 W C 0.619 177.142 176.519 0.006 0.000 1.102 103 W CA -0.777 56.536 57.345 -0.052 0.000 1.164 103 W CB 1.408 30.778 29.460 -0.150 0.000 1.422 103 W HN 0.771 nan 8.180 nan 0.000 0.572 104 G N -0.088 108.892 108.800 0.300 0.000 2.522 104 G HA2 0.330 4.291 3.960 0.001 0.000 0.304 104 G HA3 0.330 4.291 3.960 0.001 0.000 0.304 104 G C 0.489 175.587 174.900 0.330 0.000 1.210 104 G CA -0.498 44.752 45.100 0.250 0.000 0.960 104 G HN 0.612 nan 8.290 nan 0.000 0.497 105 Q N -0.675 119.277 119.800 0.253 0.000 2.170 105 Q HA 0.255 4.595 4.340 0.001 0.000 0.203 105 Q C 1.100 177.327 176.000 0.380 0.000 0.976 105 Q CA 0.753 56.709 55.803 0.255 0.000 0.858 105 Q CB -0.265 28.569 28.738 0.160 0.000 0.907 105 Q HN 1.496 nan 8.270 nan 0.000 0.433 106 G N 0.917 109.923 108.800 0.342 0.000 2.650 106 G HA2 -0.088 3.873 3.960 0.001 0.000 0.686 106 G HA3 -0.088 3.873 3.960 0.001 0.000 0.686 106 G C -1.448 173.473 174.900 0.035 0.000 1.205 106 G CA -0.363 44.801 45.100 0.106 0.000 0.781 106 G HN 0.353 nan 8.290 nan 0.000 0.648 107 I N 1.292 121.856 120.570 -0.010 0.000 2.466 107 I HA 0.565 4.736 4.170 0.001 0.000 0.289 107 I C 0.348 176.498 176.117 0.055 0.000 1.026 107 I CA -0.776 60.558 61.300 0.056 0.000 1.078 107 I CB 1.752 39.819 38.000 0.111 0.000 1.249 107 I HN 0.655 nan 8.210 nan 0.000 0.429 108 T N 6.550 121.132 114.554 0.048 0.000 2.780 108 T HA 0.400 4.751 4.350 0.001 0.000 0.294 108 T C -0.270 174.488 174.700 0.097 0.000 0.949 108 T CA -0.399 61.741 62.100 0.067 0.000 1.074 108 T CB 1.162 70.057 68.868 0.045 0.000 0.910 108 T HN 0.283 nan 8.240 nan 0.000 0.501 109 V N 3.777 123.784 119.914 0.155 0.000 2.487 109 V HA 0.483 4.603 4.120 0.001 0.000 0.298 109 V C 0.180 176.366 176.094 0.154 0.000 1.028 109 V CA -0.794 61.580 62.300 0.123 0.000 0.860 109 V CB 1.964 33.818 31.823 0.053 0.000 0.991 109 V HN 0.958 nan 8.190 nan 0.000 0.427 110 T N 6.058 120.694 114.554 0.138 0.000 2.797 110 T HA 0.695 5.045 4.350 0.001 0.000 0.279 110 T C -0.383 174.417 174.700 0.167 0.000 0.991 110 T CA -0.184 62.026 62.100 0.183 0.000 0.979 110 T CB 1.261 70.273 68.868 0.240 0.000 0.943 110 T HN 0.403 nan 8.240 nan 0.000 0.444 111 I N 2.401 123.058 120.570 0.144 0.000 2.362 111 I HA 0.587 4.758 4.170 0.001 0.000 0.289 111 I C 0.132 176.285 176.117 0.060 0.000 0.994 111 I CA -0.227 61.126 61.300 0.088 0.000 1.158 111 I CB 1.645 39.677 38.000 0.054 0.000 1.315 111 I HN 0.496 nan 8.210 nan 0.000 0.451 112 S N 2.389 118.098 115.700 0.016 0.000 2.537 112 S HA 0.286 4.757 4.470 0.001 0.000 0.271 112 S C 0.303 174.810 174.600 -0.155 0.000 1.148 112 S CA -0.497 57.625 58.200 -0.130 0.000 0.868 112 S CB 1.891 64.903 63.200 -0.314 0.000 1.115 112 S HN 0.561 nan 8.310 nan 0.000 0.461 113 S N 1.124 116.707 115.700 -0.195 0.000 2.558 113 S HA 0.086 4.556 4.470 0.001 0.000 0.217 113 S C 0.620 175.098 174.600 -0.203 0.000 0.975 113 S CA 0.190 58.299 58.200 -0.151 0.000 0.912 113 S CB 0.076 63.201 63.200 -0.126 0.000 0.776 113 S HN 0.747 nan 8.310 nan 0.000 0.526 114 T N 3.147 117.469 114.554 -0.386 0.000 2.901 114 T HA 0.230 4.580 4.350 0.001 0.000 0.301 114 T C 0.304 174.799 174.700 -0.342 0.000 1.012 114 T CA 0.046 61.836 62.100 -0.517 0.000 1.135 114 T CB 0.866 69.164 68.868 -0.949 0.000 0.936 114 T HN 0.053 nan 8.240 nan 0.000 0.539 115 S N 2.194 117.816 115.700 -0.129 0.000 2.586 115 S HA 0.307 4.778 4.470 0.001 0.000 0.274 115 S C 0.600 175.337 174.600 0.227 0.000 1.281 115 S CA -0.858 57.377 58.200 0.060 0.000 1.035 115 S CB 0.734 63.957 63.200 0.038 0.000 0.962 115 S HN 0.727 nan 8.310 nan 0.000 0.512 116 T N 3.846 118.580 114.554 0.301 0.000 2.908 116 T HA 0.277 4.628 4.350 0.001 0.000 0.301 116 T C -0.005 174.859 174.700 0.274 0.000 1.019 116 T CA 0.070 62.377 62.100 0.346 0.000 1.152 116 T CB -0.337 68.658 68.868 0.212 0.000 0.966 116 T HN 0.680 nan 8.240 nan 0.000 0.540 117 K N 0.564 121.170 120.400 0.344 0.000 2.598 117 K HA 0.604 4.925 4.320 0.001 0.000 0.271 117 K C -0.330 176.425 176.600 0.258 0.000 0.947 117 K CA -1.053 55.386 56.287 0.254 0.000 0.854 117 K CB 0.587 33.187 32.500 0.168 0.000 1.401 117 K HN 0.541 nan 8.250 nan 0.000 0.415 118 G N 1.772 110.685 108.800 0.189 0.000 2.527 118 G HA2 0.457 4.417 3.960 0.001 0.000 0.248 118 G HA3 0.457 4.417 3.960 0.001 0.000 0.248 118 G C -2.248 172.664 174.900 0.020 0.000 1.231 118 G CA -1.232 43.939 45.100 0.118 0.000 0.838 118 G HN 0.565 nan 8.290 nan 0.000 0.570 119 P HA 0.272 nan 4.420 nan 0.000 0.281 119 P C -0.606 176.629 177.300 -0.109 0.000 1.249 119 P CA -0.420 62.652 63.100 -0.047 0.000 0.810 119 P CB 1.617 33.235 31.700 -0.135 0.000 1.008 120 S N 0.690 116.290 115.700 -0.168 0.000 2.462 120 S HA 0.392 4.862 4.470 0.001 0.000 0.294 120 S C -0.032 174.177 174.600 -0.651 0.000 1.144 120 S CA -0.633 57.324 58.200 -0.406 0.000 1.088 120 S CB 0.876 63.829 63.200 -0.413 0.000 1.009 120 S HN 0.200 nan 8.310 nan 0.000 0.484 121 V N 4.428 123.969 119.914 -0.622 0.000 2.398 121 V HA 0.541 4.662 4.120 0.001 0.000 0.286 121 V C -0.972 174.790 176.094 -0.552 0.000 1.026 121 V CA -0.529 61.488 62.300 -0.471 0.000 0.868 121 V CB 0.371 32.052 31.823 -0.237 0.000 0.982 121 V HN 0.710 nan 8.190 nan 0.000 0.443 122 F N 5.829 125.804 119.950 0.041 0.000 2.522 122 F HA 0.690 5.218 4.527 0.001 0.000 0.324 122 F C -2.141 173.698 175.800 0.066 0.000 1.077 122 F CA -2.799 55.230 58.000 0.048 0.000 0.944 122 F CB 2.039 41.068 39.000 0.049 0.000 1.175 122 F HN 0.285 nan 8.300 nan 0.000 0.468 123 P HA 0.384 nan 4.420 nan 0.000 0.279 123 P C -1.052 176.360 177.300 0.185 0.000 1.252 123 P CA -0.354 62.869 63.100 0.204 0.000 0.811 123 P CB 1.808 33.609 31.700 0.169 0.000 1.035 124 L N 1.263 122.592 121.223 0.176 0.000 2.457 124 L HA 0.540 4.881 4.340 0.001 0.000 0.252 124 L C 0.258 177.188 176.870 0.100 0.000 1.132 124 L CA -0.550 54.370 54.840 0.132 0.000 0.938 124 L CB 0.934 43.079 42.059 0.143 0.000 1.246 124 L HN 0.367 nan 8.230 nan 0.000 0.476 125 A N 2.357 125.226 122.820 0.083 0.000 2.325 125 A HA 0.902 5.222 4.320 0.001 0.000 0.333 125 A C -2.052 175.555 177.584 0.038 0.000 1.155 125 A CA -1.214 50.858 52.037 0.058 0.000 0.814 125 A CB 0.363 19.405 19.000 0.070 0.000 1.206 125 A HN 0.411 nan 8.150 nan 0.000 0.482 137 A N 0.035 122.817 122.820 -0.063 0.000 2.356 137 A HA 1.049 5.369 4.320 0.001 0.000 0.323 137 A C 0.055 177.568 177.584 -0.117 0.000 1.119 137 A CA -0.005 51.986 52.037 -0.078 0.000 0.790 137 A CB 0.964 19.914 19.000 -0.083 0.000 1.273 137 A HN 2.315 nan 8.150 nan 0.000 0.452 138 A N 0.952 123.711 122.820 -0.101 0.000 2.386 138 A HA 0.835 5.155 4.320 0.001 0.000 0.311 138 A C -0.701 176.812 177.584 -0.119 0.000 1.068 138 A CA -0.412 51.556 52.037 -0.115 0.000 0.743 138 A CB 0.807 19.778 19.000 -0.048 0.000 1.258 138 A HN 2.086 nan 8.150 nan 0.000 0.429 139 L N -0.694 120.427 121.223 -0.170 0.000 2.600 139 L HA 1.079 5.420 4.340 0.001 0.000 0.257 139 L C -0.099 176.729 176.870 -0.070 0.000 1.048 139 L CA -0.170 54.600 54.840 -0.116 0.000 0.869 139 L CB 1.626 43.574 42.059 -0.185 0.000 1.482 139 L HN 1.497 nan 8.230 nan 0.000 0.408 140 G N -1.050 107.832 108.800 0.137 0.000 2.428 140 G HA2 0.533 4.494 3.960 0.001 0.000 0.304 140 G HA3 0.533 4.494 3.960 0.001 0.000 0.304 140 G C -2.072 173.104 174.900 0.460 0.000 1.303 140 G CA -0.367 44.966 45.100 0.388 0.000 0.825 140 G HN 0.805 nan 8.290 nan 0.000 0.484 141 c N -0.403 118.461 118.600 0.440 0.000 2.498 141 c HA 0.701 5.272 4.570 0.001 0.000 0.316 141 c C -0.359 173.855 174.090 0.207 0.000 1.209 141 c CA -0.518 55.951 56.329 0.233 0.000 1.518 141 c CB 0.745 43.281 42.510 0.044 0.000 2.147 141 c HN 0.763 nan 8.230 nan 0.000 0.483 142 L N 4.715 126.056 121.223 0.196 0.000 2.264 142 L HA 0.548 4.888 4.340 0.001 0.000 0.287 142 L C -0.428 176.532 176.870 0.151 0.000 1.039 142 L CA 0.251 55.219 54.840 0.212 0.000 0.829 142 L CB 0.783 43.010 42.059 0.278 0.000 1.211 142 L HN 0.533 nan 8.230 nan 0.000 0.427 143 V N 6.002 125.994 119.914 0.129 0.000 2.322 143 V HA 0.325 4.446 4.120 0.001 0.000 0.258 143 V C 0.501 176.719 176.094 0.206 0.000 1.074 143 V CA -0.396 61.950 62.300 0.076 0.000 0.909 143 V CB 0.137 31.972 31.823 0.020 0.000 1.090 143 V HN 0.661 nan 8.190 nan 0.000 0.486 144 K N 2.439 122.932 120.400 0.156 0.000 2.166 144 K HA 0.344 4.664 4.320 0.001 0.000 0.245 144 K C -0.302 176.411 176.600 0.188 0.000 0.967 144 K CA -0.667 55.748 56.287 0.213 0.000 0.863 144 K CB 1.131 33.810 32.500 0.299 0.000 1.107 144 K HN 0.627 nan 8.250 nan 0.000 0.436 145 D N 1.496 121.983 120.400 0.145 0.000 2.697 145 D HA -0.228 4.413 4.640 0.001 0.000 0.238 145 D C -0.951 175.425 176.300 0.128 0.000 1.152 145 D CA 1.148 55.205 54.000 0.096 0.000 0.666 145 D CB -1.516 39.345 40.800 0.101 0.000 1.037 145 D HN 0.436 nan 8.370 nan 0.000 0.423 146 Y N -1.675 118.648 120.300 0.038 0.000 2.549 146 Y HA 0.788 5.339 4.550 0.001 0.000 0.339 146 Y C -0.894 175.134 175.900 0.213 0.000 1.053 146 Y CA -1.778 56.290 58.100 -0.055 0.000 1.105 146 Y CB 1.577 39.778 38.460 -0.431 0.000 1.258 146 Y HN -0.058 nan 8.280 nan 0.000 0.478 147 F N 3.690 123.795 119.950 0.259 0.000 2.639 147 F HA 0.580 5.107 4.527 0.001 0.000 0.320 147 F C -3.050 173.037 175.800 0.478 0.000 1.128 147 F CA -1.925 56.293 58.000 0.363 0.000 1.037 147 F CB 2.247 41.345 39.000 0.162 0.000 1.288 147 F HN 0.455 nan 8.300 nan 0.000 0.463 148 P HA 0.290 nan 4.420 nan 0.000 0.310 148 P C -1.062 176.225 177.300 -0.020 0.000 1.309 148 P CA -0.348 62.316 63.100 -0.727 0.000 0.769 148 P CB 1.391 32.603 31.700 -0.813 0.000 1.327 149 E N 0.149 120.202 120.200 -0.246 0.000 2.373 149 E HA 0.249 4.600 4.350 0.001 0.000 0.263 149 E C -1.680 174.874 176.600 -0.078 0.000 1.073 149 E CA -1.160 55.148 56.400 -0.153 0.000 0.894 149 E CB 0.089 29.531 29.700 -0.431 0.000 1.008 149 E HN 0.435 nan 8.360 nan 0.000 0.420 150 P HA 0.409 nan 4.420 nan 0.000 0.317 150 P C -1.148 176.129 177.300 -0.038 0.000 1.301 150 P CA -0.568 62.518 63.100 -0.023 0.000 0.799 150 P CB 1.222 32.891 31.700 -0.052 0.000 1.344 151 V N -0.223 119.606 119.914 -0.140 0.000 2.668 151 V HA 0.352 4.473 4.120 0.001 0.000 0.304 151 V C -0.044 175.962 176.094 -0.148 0.000 1.071 151 V CA -0.486 61.666 62.300 -0.246 0.000 0.894 151 V CB 1.857 33.305 31.823 -0.625 0.000 1.008 151 V HN 0.860 nan 8.190 nan 0.000 0.425 152 T N 2.206 116.685 114.554 -0.124 0.000 2.837 152 T HA 0.802 5.152 4.350 0.001 0.000 0.285 152 T C -0.701 173.929 174.700 -0.116 0.000 0.984 152 T CA -0.634 61.410 62.100 -0.092 0.000 1.049 152 T CB 1.567 70.389 68.868 -0.077 0.000 0.947 152 T HN 0.404 nan 8.240 nan 0.000 0.472 153 V N 3.337 123.191 119.914 -0.100 0.000 2.525 153 V HA 0.677 4.798 4.120 0.001 0.000 0.299 153 V C 0.066 176.072 176.094 -0.146 0.000 1.034 153 V CA -0.864 61.341 62.300 -0.158 0.000 0.863 153 V CB 1.366 33.106 31.823 -0.137 0.000 0.999 153 V HN 1.243 nan 8.190 nan 0.000 0.423 154 S N 2.817 118.385 115.700 -0.221 0.000 2.600 154 S HA 0.834 5.305 4.470 0.001 0.000 0.300 154 S C -1.515 172.916 174.600 -0.281 0.000 1.087 154 S CA -0.761 57.362 58.200 -0.127 0.000 0.965 154 S CB 1.821 64.987 63.200 -0.056 0.000 1.089 154 S HN 0.526 nan 8.310 nan 0.000 0.496 155 W N 0.935 122.241 121.300 0.010 0.000 2.573 155 W HA 0.539 5.199 4.660 0.001 0.000 0.326 155 W C 0.254 176.790 176.519 0.029 0.000 1.049 155 W CA -0.369 56.996 57.345 0.034 0.000 1.220 155 W CB 0.730 30.222 29.460 0.054 0.000 1.373 155 W HN 0.802 nan 8.180 nan 0.000 0.507 156 N N 1.897 120.749 118.700 0.253 0.000 2.716 156 N HA -0.251 4.490 4.740 0.001 0.000 0.250 156 N C 0.162 175.712 175.510 0.067 0.000 1.033 156 N CA 1.787 54.918 53.050 0.136 0.000 0.727 156 N CB -1.430 37.137 38.487 0.133 0.000 0.950 156 N HN 0.588 nan 8.380 nan 0.000 0.541 157 S N -3.360 112.360 115.700 0.033 0.000 3.561 157 S HA -0.173 4.298 4.470 0.001 0.000 0.318 157 S C 1.326 175.937 174.600 0.018 0.000 1.181 157 S CA 1.817 60.021 58.200 0.006 0.000 0.916 157 S CB -1.547 61.651 63.200 -0.003 0.000 0.966 157 S HN 1.459 nan 8.310 nan 0.000 0.550 158 G N -0.407 108.420 108.800 0.046 0.000 2.238 158 G HA2 -0.052 3.909 3.960 0.001 0.000 0.217 158 G HA3 -0.052 3.909 3.960 0.001 0.000 0.217 158 G C 0.953 175.889 174.900 0.059 0.000 0.996 158 G CA 0.908 46.037 45.100 0.048 0.000 0.632 158 G HN 1.630 nan 8.290 nan 0.000 0.503 159 A N -0.515 122.341 122.820 0.061 0.000 1.908 159 A HA 0.413 4.734 4.320 0.001 0.000 0.218 159 A C 1.311 178.935 177.584 0.067 0.000 1.181 159 A CA 1.862 53.930 52.037 0.052 0.000 0.627 159 A CB -0.109 18.915 19.000 0.040 0.000 0.818 159 A HN 1.283 nan 8.150 nan 0.000 0.445 160 L N 0.733 122.027 121.223 0.117 0.000 2.265 160 L HA 0.463 4.804 4.340 0.001 0.000 0.289 160 L C 0.963 177.899 176.870 0.110 0.000 1.033 160 L CA 1.053 55.963 54.840 0.117 0.000 0.814 160 L CB 1.352 43.518 42.059 0.178 0.000 1.203 160 L HN 0.352 nan 8.230 nan 0.000 0.423 161 T N -1.648 112.928 114.554 0.037 0.000 3.010 161 T HA 0.137 4.488 4.350 0.001 0.000 0.253 161 T C 0.520 175.185 174.700 -0.058 0.000 0.939 161 T CA 0.434 62.541 62.100 0.011 0.000 0.910 161 T CB -0.205 68.672 68.868 0.015 0.000 1.226 161 T HN 0.548 nan 8.240 nan 0.000 0.508 162 S N 1.160 116.822 115.700 -0.063 0.000 2.481 162 S HA 0.535 5.006 4.470 0.001 0.000 0.276 162 S C 1.509 176.015 174.600 -0.157 0.000 1.247 162 S CA 0.195 58.339 58.200 -0.093 0.000 1.053 162 S CB 0.273 63.439 63.200 -0.057 0.000 0.925 162 S HN 1.564 nan 8.310 nan 0.000 0.491 163 G N 1.726 110.394 108.800 -0.219 0.000 2.176 163 G HA2 -0.240 3.721 3.960 0.001 0.000 0.253 163 G HA3 -0.240 3.721 3.960 0.001 0.000 0.253 163 G C 0.033 174.649 174.900 -0.473 0.000 0.979 163 G CA -0.098 44.821 45.100 -0.302 0.000 0.641 163 G HN 1.082 nan 8.290 nan 0.000 0.530 164 V N 2.263 121.913 119.914 -0.441 0.000 2.614 164 V HA 0.520 4.641 4.120 0.001 0.000 0.291 164 V C 0.189 175.972 176.094 -0.518 0.000 1.049 164 V CA -0.305 61.751 62.300 -0.407 0.000 1.038 164 V CB 1.329 33.043 31.823 -0.181 0.000 0.980 164 V HN 0.354 nan 8.190 nan 0.000 0.481 165 H N 2.083 121.058 119.070 -0.160 0.000 3.092 165 H HA 0.327 4.884 4.556 0.001 0.000 0.308 165 H C -0.380 174.723 175.328 -0.376 0.000 1.047 165 H CA -0.489 55.361 56.048 -0.330 0.000 1.466 165 H CB 1.617 31.092 29.762 -0.477 0.000 1.597 165 H HN 0.560 nan 8.280 nan 0.000 0.512 166 T N 4.949 119.426 114.554 -0.127 0.000 2.738 166 T HA 0.261 4.612 4.350 0.001 0.000 0.298 166 T C 0.508 175.126 174.700 -0.137 0.000 0.962 166 T CA -0.394 61.689 62.100 -0.028 0.000 0.972 166 T CB -0.086 68.820 68.868 0.064 0.000 0.928 166 T HN 0.138 nan 8.240 nan 0.000 0.474 167 F N 3.675 123.705 119.950 0.132 0.000 2.406 167 F HA 0.371 4.899 4.527 0.001 0.000 0.327 167 F C -1.619 174.235 175.800 0.090 0.000 1.153 167 F CA -2.213 55.847 58.000 0.099 0.000 1.218 167 F CB -0.049 39.007 39.000 0.093 0.000 1.215 167 F HN 0.327 nan 8.300 nan 0.000 0.570 168 P HA 0.210 nan 4.420 nan 0.000 0.271 168 P C -1.021 176.398 177.300 0.198 0.000 1.216 168 P CA -0.247 62.964 63.100 0.186 0.000 0.776 168 P CB 0.651 32.443 31.700 0.153 0.000 0.881 169 A N 2.636 125.556 122.820 0.166 0.000 2.425 169 A HA 0.432 4.753 4.320 0.001 0.000 0.242 169 A C 0.067 177.763 177.584 0.186 0.000 1.077 169 A CA -0.158 51.991 52.037 0.185 0.000 0.781 169 A CB -0.107 18.983 19.000 0.150 0.000 1.020 169 A HN 0.454 nan 8.150 nan 0.000 0.494 170 V N 0.706 120.734 119.914 0.189 0.000 2.495 170 V HA 0.654 4.775 4.120 0.001 0.000 0.298 170 V C -0.337 175.853 176.094 0.160 0.000 1.031 170 V CA -1.009 61.383 62.300 0.154 0.000 0.871 170 V CB 1.177 33.048 31.823 0.081 0.000 0.988 170 V HN 0.853 nan 8.190 nan 0.000 0.432 171 L N 5.208 126.499 121.223 0.113 0.000 2.315 171 L HA 0.443 4.784 4.340 0.001 0.000 0.283 171 L C 0.494 177.303 176.870 -0.102 0.000 1.089 171 L CA 0.580 55.351 54.840 -0.115 0.000 0.833 171 L CB 0.641 42.617 42.059 -0.138 0.000 1.170 171 L HN 0.897 nan 8.230 nan 0.000 0.442 172 Q N 2.366 122.081 119.800 -0.142 0.000 2.318 172 Q HA 0.218 4.559 4.340 0.001 0.000 0.222 172 Q C 1.267 177.204 176.000 -0.104 0.000 1.003 172 Q CA 0.180 55.929 55.803 -0.091 0.000 0.936 172 Q CB 0.541 29.234 28.738 -0.074 0.000 1.204 172 Q HN 0.812 nan 8.270 nan 0.000 0.524 173 S N -0.272 115.385 115.700 -0.072 0.000 2.419 173 S HA -0.175 4.295 4.470 0.001 0.000 0.235 173 S C 1.730 176.279 174.600 -0.085 0.000 1.019 173 S CA 1.375 59.535 58.200 -0.068 0.000 0.982 173 S CB -0.393 62.779 63.200 -0.047 0.000 0.789 173 S HN 0.661 nan 8.310 nan 0.000 0.490 174 S N 0.509 116.153 115.700 -0.092 0.000 2.607 174 S HA 0.428 4.899 4.470 0.001 0.000 0.224 174 S C 1.654 176.161 174.600 -0.155 0.000 0.969 174 S CA 0.365 58.504 58.200 -0.101 0.000 0.927 174 S CB -0.592 62.563 63.200 -0.075 0.000 0.772 174 S HN 1.325 nan 8.310 nan 0.000 0.533 175 G N 0.601 109.284 108.800 -0.195 0.000 2.176 175 G HA2 -0.227 3.734 3.960 0.001 0.000 0.253 175 G HA3 -0.227 3.734 3.960 0.001 0.000 0.253 175 G C -0.091 174.593 174.900 -0.360 0.000 0.979 175 G CA 0.311 45.238 45.100 -0.288 0.000 0.641 175 G HN 0.530 nan 8.290 nan 0.000 0.530 176 L N -0.260 120.803 121.223 -0.267 0.000 2.344 176 L HA 0.704 5.044 4.340 0.001 0.000 0.272 176 L C 0.577 177.242 176.870 -0.341 0.000 1.035 176 L CA -1.512 53.207 54.840 -0.201 0.000 0.807 176 L CB 0.868 42.877 42.059 -0.083 0.000 1.237 176 L HN 0.074 nan 8.230 nan 0.000 0.442 177 Y N 0.113 120.232 120.300 -0.301 0.000 2.374 177 Y HA 0.472 5.023 4.550 0.001 0.000 0.322 177 Y C 0.508 176.118 175.900 -0.484 0.000 1.275 177 Y CA -0.166 57.617 58.100 -0.529 0.000 1.307 177 Y CB 1.744 39.598 38.460 -1.011 0.000 1.282 177 Y HN 0.450 nan 8.280 nan 0.000 0.509 178 S N 1.943 117.621 115.700 -0.035 0.000 2.540 178 S HA 0.748 5.219 4.470 0.001 0.000 0.275 178 S C -1.825 172.904 174.600 0.214 0.000 1.123 178 S CA -0.614 57.655 58.200 0.115 0.000 0.907 178 S CB 0.850 64.105 63.200 0.091 0.000 1.081 178 S HN 0.654 nan 8.310 nan 0.000 0.476 179 L N 3.282 124.683 121.223 0.296 0.000 2.469 179 L HA 0.894 5.235 4.340 0.001 0.000 0.256 179 L C -1.216 175.802 176.870 0.247 0.000 1.006 179 L CA -0.225 54.786 54.840 0.284 0.000 0.832 179 L CB 2.207 44.469 42.059 0.338 0.000 1.421 179 L HN 0.793 nan 8.230 nan 0.000 0.410 180 S N 1.127 116.996 115.700 0.281 0.000 2.547 180 S HA 0.726 5.196 4.470 0.001 0.000 0.281 180 S C -1.081 173.786 174.600 0.444 0.000 1.118 180 S CA -0.595 57.788 58.200 0.306 0.000 0.947 180 S CB 1.782 65.118 63.200 0.227 0.000 1.053 180 S HN 0.663 nan 8.310 nan 0.000 0.482 181 S N 1.712 117.649 115.700 0.395 0.000 2.502 181 S HA 0.793 5.264 4.470 0.001 0.000 0.304 181 S C -0.363 174.547 174.600 0.517 0.000 1.097 181 S CA -0.364 58.102 58.200 0.444 0.000 1.045 181 S CB 0.737 64.186 63.200 0.414 0.000 1.019 181 S HN 1.637 nan 8.310 nan 0.000 0.481 182 V N 2.259 122.386 119.914 0.356 0.000 3.126 182 V HA 1.010 5.131 4.120 0.001 0.000 0.314 182 V C -0.715 175.257 176.094 -0.204 0.000 1.138 182 V CA -0.727 61.657 62.300 0.139 0.000 1.034 182 V CB 1.563 33.518 31.823 0.219 0.000 1.075 182 V HN 0.819 nan 8.190 nan 0.000 0.442 183 V N 1.475 121.152 119.914 -0.396 0.000 2.817 183 V HA 0.699 4.820 4.120 0.001 0.000 0.303 183 V C -0.308 175.555 176.094 -0.386 0.000 1.151 183 V CA 0.522 62.504 62.300 -0.529 0.000 0.929 183 V CB 2.318 33.575 31.823 -0.942 0.000 1.030 183 V HN 1.441 nan 8.190 nan 0.000 0.427 184 T N 4.531 118.919 114.554 -0.277 0.000 2.799 184 T HA 0.788 5.138 4.350 0.001 0.000 0.286 184 T C -0.262 174.314 174.700 -0.206 0.000 0.973 184 T CA -0.267 61.716 62.100 -0.195 0.000 1.035 184 T CB 1.219 70.024 68.868 -0.105 0.000 0.932 184 T HN 1.573 nan 8.240 nan 0.000 0.469 185 V N -0.489 119.308 119.914 -0.196 0.000 3.078 185 V HA 0.736 4.857 4.120 0.001 0.000 0.311 185 V C -3.201 172.845 176.094 -0.080 0.000 1.138 185 V CA -3.348 58.863 62.300 -0.148 0.000 1.007 185 V CB 1.560 33.243 31.823 -0.233 0.000 1.045 185 V HN 0.528 nan 8.190 nan 0.000 0.432 186 P HA 0.185 nan 4.420 nan 0.000 0.267 186 P C 0.696 177.994 177.300 -0.004 0.000 1.209 186 P CA 0.273 63.366 63.100 -0.011 0.000 0.763 186 P CB 0.713 32.417 31.700 0.007 0.000 0.816 187 S N 0.269 115.964 115.700 -0.009 0.000 2.894 187 S HA -0.045 4.426 4.470 0.001 0.000 0.231 187 S C 1.167 175.775 174.600 0.014 0.000 0.971 187 S CA 0.430 58.628 58.200 -0.003 0.000 1.005 187 S CB -0.782 62.414 63.200 -0.007 0.000 0.799 187 S HN 0.341 nan 8.310 nan 0.000 0.527 188 S N 2.148 117.862 115.700 0.023 0.000 2.357 188 S HA 0.091 4.561 4.470 0.001 0.000 0.209 188 S C 1.438 176.066 174.600 0.046 0.000 1.023 188 S CA 0.306 58.523 58.200 0.028 0.000 0.933 188 S CB -0.377 62.838 63.200 0.025 0.000 0.897 188 S HN 0.743 nan 8.310 nan 0.000 0.529 194 T N -0.841 113.382 114.554 -0.552 0.000 2.902 194 T HA 0.666 5.017 4.350 0.001 0.000 0.283 194 T C -0.741 173.605 174.700 -0.591 0.000 1.009 194 T CA -0.363 61.494 62.100 -0.405 0.000 1.051 194 T CB 1.014 69.794 68.868 -0.147 0.000 0.999 194 T HN 0.127 nan 8.240 nan 0.000 0.474 195 Y N 0.235 120.610 120.300 0.126 0.000 2.331 195 Y HA 0.557 5.107 4.550 0.001 0.000 0.334 195 Y C 0.290 176.366 175.900 0.293 0.000 0.960 195 Y CA -0.883 57.358 58.100 0.236 0.000 1.130 195 Y CB 2.244 40.826 38.460 0.203 0.000 1.164 195 Y HN 0.759 nan 8.280 nan 0.000 0.458 196 T N 2.370 117.172 114.554 0.412 0.000 2.879 196 T HA 0.384 4.735 4.350 0.001 0.000 0.290 196 T C -0.726 173.904 174.700 -0.117 0.000 0.993 196 T CA -0.785 61.405 62.100 0.151 0.000 0.975 196 T CB 0.413 69.311 68.868 0.050 0.000 0.981 196 T HN 0.775 nan 8.240 nan 0.000 0.439 197 c N 2.817 121.115 118.600 -0.504 0.000 2.285 197 c HA 0.653 5.224 4.570 0.001 0.000 0.335 197 c C 0.091 173.886 174.090 -0.491 0.000 1.267 197 c CA -1.231 54.493 56.329 -1.008 0.000 1.762 197 c CB -1.411 40.343 42.510 -1.260 0.000 2.365 197 c HN 0.858 nan 8.230 nan 0.000 0.527 198 N N 2.434 120.883 118.700 -0.418 0.000 2.500 198 N HA 0.480 5.221 4.740 0.001 0.000 0.236 198 N C -0.702 174.666 175.510 -0.236 0.000 1.022 198 N CA -0.355 52.549 53.050 -0.243 0.000 0.935 198 N CB 1.336 39.725 38.487 -0.164 0.000 1.147 198 N HN 0.652 nan 8.380 nan 0.000 0.512 199 V N 2.244 122.032 119.914 -0.209 0.000 2.439 199 V HA 0.332 4.452 4.120 0.001 0.000 0.282 199 V C 0.043 176.053 176.094 -0.139 0.000 1.039 199 V CA -0.713 61.475 62.300 -0.187 0.000 0.913 199 V CB 1.092 32.798 31.823 -0.194 0.000 0.983 199 V HN 0.735 nan 8.190 nan 0.000 0.460 200 N N 2.360 120.982 118.700 -0.129 0.000 2.430 200 N HA 0.329 5.070 4.740 0.001 0.000 0.290 200 N C -1.265 174.200 175.510 -0.074 0.000 1.063 200 N CA -0.554 52.441 53.050 -0.092 0.000 0.883 200 N CB 1.189 39.624 38.487 -0.087 0.000 1.465 200 N HN 0.909 nan 8.380 nan 0.000 0.493 201 H N 4.451 123.419 119.070 -0.170 0.000 2.675 201 H HA 0.195 4.752 4.556 0.001 0.000 0.258 201 H C 0.264 175.529 175.328 -0.105 0.000 1.271 201 H CA -0.365 55.574 56.048 -0.182 0.000 1.462 201 H CB 0.739 30.377 29.762 -0.207 0.000 1.467 201 H HN 0.631 nan 8.280 nan 0.000 0.501 202 K N 2.214 122.463 120.400 -0.252 0.000 2.160 202 K HA -0.109 4.212 4.320 0.001 0.000 0.206 202 K C -1.060 175.368 176.600 -0.286 0.000 1.047 202 K CA 1.187 57.341 56.287 -0.221 0.000 0.930 202 K CB -0.563 31.846 32.500 -0.153 0.000 0.720 202 K HN 0.457 nan 8.250 nan 0.000 0.450 203 P HA -0.127 nan 4.420 nan 0.000 0.218 203 P C 1.282 178.455 177.300 -0.212 0.000 1.149 203 P CA 1.458 64.347 63.100 -0.351 0.000 0.817 203 P CB 0.118 31.565 31.700 -0.423 0.000 0.785 204 S N -3.303 112.262 115.700 -0.225 0.000 2.535 204 S HA 0.087 4.558 4.470 0.001 0.000 0.214 204 S C 0.698 175.299 174.600 0.002 0.000 0.980 204 S CA -0.242 57.967 58.200 0.014 0.000 0.907 204 S CB -0.852 62.479 63.200 0.220 0.000 0.790 204 S HN 0.033 nan 8.310 nan 0.000 0.510 205 N N 1.618 120.285 118.700 -0.056 0.000 2.726 205 N HA -0.109 4.632 4.740 0.001 0.000 0.253 205 N C -1.391 174.115 175.510 -0.008 0.000 1.059 205 N CA 1.066 54.092 53.050 -0.040 0.000 0.701 205 N CB -1.276 37.192 38.487 -0.032 0.000 0.899 205 N HN 0.504 nan 8.380 nan 0.000 0.548 206 T N 1.583 116.143 114.554 0.010 0.000 2.864 206 T HA 0.294 4.645 4.350 0.001 0.000 0.310 206 T C 0.132 174.824 174.700 -0.014 0.000 1.040 206 T CA -0.436 61.674 62.100 0.017 0.000 0.977 206 T CB 1.936 70.840 68.868 0.060 0.000 0.976 206 T HN 0.100 nan 8.240 nan 0.000 0.459 207 K N 2.873 123.253 120.400 -0.033 0.000 2.274 207 K HA 0.724 5.045 4.320 0.001 0.000 0.262 207 K C -1.177 175.386 176.600 -0.061 0.000 0.961 207 K CA -0.610 55.645 56.287 -0.053 0.000 0.833 207 K CB 1.331 33.802 32.500 -0.049 0.000 1.102 207 K HN 0.320 nan 8.250 nan 0.000 0.436 208 V N 2.791 122.654 119.914 -0.084 0.000 2.876 208 V HA 0.322 4.443 4.120 0.001 0.000 0.312 208 V C -1.205 174.825 176.094 -0.108 0.000 1.085 208 V CA -0.951 61.295 62.300 -0.091 0.000 0.945 208 V CB 2.270 34.027 31.823 -0.109 0.000 1.017 208 V HN 0.741 nan 8.190 nan 0.000 0.428 209 D N 2.951 123.297 120.400 -0.090 0.000 2.462 209 D HA 0.383 5.023 4.640 0.001 0.000 0.245 209 D C -0.605 175.650 176.300 -0.074 0.000 1.122 209 D CA -0.503 53.441 54.000 -0.093 0.000 0.864 209 D CB 2.063 42.824 40.800 -0.065 0.000 1.098 209 D HN 0.373 nan 8.370 nan 0.000 0.541 210 K N 1.940 122.283 120.400 -0.095 0.000 2.293 210 K HA 0.313 4.634 4.320 0.001 0.000 0.267 210 K C -0.385 176.217 176.600 0.005 0.000 1.010 210 K CA -0.737 55.523 56.287 -0.046 0.000 0.875 210 K CB 1.037 33.502 32.500 -0.058 0.000 1.106 210 K HN 0.160 nan 8.250 nan 0.000 0.450 211 R N 2.988 123.516 120.500 0.047 0.000 2.390 211 R HA 0.434 4.774 4.340 0.001 0.000 0.291 211 R C -1.150 175.237 176.300 0.145 0.000 1.070 211 R CA -0.482 55.678 56.100 0.101 0.000 1.014 211 R CB 0.758 31.101 30.300 0.073 0.000 1.007 211 R HN 0.392 nan 8.270 nan 0.000 0.466 212 V N 4.557 124.607 119.914 0.227 0.000 2.680 212 V HA 0.502 4.622 4.120 0.001 0.000 0.309 212 V C -0.841 175.388 176.094 0.225 0.000 1.052 212 V CA -0.621 61.819 62.300 0.233 0.000 0.908 212 V CB 1.665 33.676 31.823 0.313 0.000 1.001 212 V HN 1.033 nan 8.190 nan 0.000 0.431 213 E N 3.146 123.442 120.200 0.160 0.000 2.388 213 E HA 0.566 4.917 4.350 0.001 0.000 0.281 213 E C -3.103 173.551 176.600 0.091 0.000 1.046 213 E CA -1.620 54.862 56.400 0.137 0.000 0.825 213 E CB 1.007 30.784 29.700 0.127 0.000 1.243 213 E HN 0.416 nan 8.360 nan 0.000 0.438 214 P HA 0.000 nan 4.420 nan 0.000 0.216 214 P CA 0.000 63.130 63.100 0.050 0.000 0.800 214 P CB 0.000 31.725 31.700 0.042 0.000 0.726