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 1hgu_1_A DATA FIRST_RESID 2 DATA SEQUENCE PTIPLSRLFQ NAMLRAHRLH QLAFDTYEEF EEAYIPXXQK YSFLQAPQAS DATA SEQUENCE LcFSESIPTP SNREQAQQKS NLQLLRISLL LIQSWLEPVG FLRSVFANSL DATA SEQUENCE VYGASDSDVY DLLKDLEEGI QTLMGRLEDG SPRTGQAFKQ TYAKFDANSH DATA SEQUENCE NDDALLKNYG LLYcFRKDMD KVETFLRIVQ cRSVEGScG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.305 177.300 0.008 0.000 1.155 2 P CA 0.000 63.104 63.100 0.007 0.000 0.800 2 P CB 0.000 31.703 31.700 0.005 0.000 0.726 3 T N 1.444 116.002 114.554 0.007 0.000 3.667 3 T HA 0.155 4.505 4.350 -0.000 0.000 0.240 3 T C 1.417 176.122 174.700 0.009 0.000 0.919 3 T CA 0.230 62.335 62.100 0.008 0.000 0.928 3 T CB -1.119 67.752 68.868 0.004 0.000 1.151 3 T HN 0.409 nan 8.240 nan 0.000 0.644 4 I N -1.712 118.865 120.570 0.012 0.000 3.645 4 I HA 0.279 4.449 4.170 -0.000 0.000 0.300 4 I C -1.904 174.226 176.117 0.022 0.000 1.260 4 I CA -1.108 60.200 61.300 0.013 0.000 1.365 4 I CB -1.212 36.795 38.000 0.012 0.000 1.077 4 I HN -0.017 nan 8.210 nan 0.000 0.439 5 P HA -0.009 nan 4.420 nan 0.000 0.263 5 P C 0.747 178.084 177.300 0.062 0.000 1.195 5 P CA 0.443 63.570 63.100 0.045 0.000 0.762 5 P CB 1.577 33.302 31.700 0.042 0.000 0.799 6 L N 2.925 124.200 121.223 0.088 0.000 2.313 6 L HA -0.140 4.200 4.340 -0.000 0.000 0.214 6 L C 2.115 179.135 176.870 0.249 0.000 1.119 6 L CA 1.165 56.073 54.840 0.114 0.000 0.809 6 L CB -0.183 41.955 42.059 0.131 0.000 0.933 6 L HN 0.276 nan 8.230 nan 0.000 0.449 7 S N -0.194 115.673 115.700 0.278 0.000 2.383 7 S HA -0.212 4.258 4.470 -0.000 0.000 0.229 7 S C 1.902 176.685 174.600 0.305 0.000 1.030 7 S CA 1.093 59.517 58.200 0.374 0.000 1.002 7 S CB -0.347 62.937 63.200 0.140 0.000 0.829 7 S HN 0.342 nan 8.310 nan 0.000 0.467 8 R N 0.691 121.279 120.500 0.147 0.000 2.249 8 R HA 0.077 4.417 4.340 -0.000 0.000 0.230 8 R C 1.777 178.106 176.300 0.047 0.000 1.121 8 R CA 0.505 56.654 56.100 0.083 0.000 0.997 8 R CB -0.669 29.656 30.300 0.043 0.000 0.867 8 R HN 0.261 nan 8.270 nan 0.000 0.465 9 L N -1.216 120.006 121.223 -0.002 0.000 2.007 9 L HA 0.005 4.345 4.340 -0.000 0.000 0.205 9 L C 1.640 178.426 176.870 -0.140 0.000 1.073 9 L CA 1.607 56.363 54.840 -0.139 0.000 0.744 9 L CB -0.843 41.045 42.059 -0.285 0.000 0.898 9 L HN 0.080 nan 8.230 nan 0.000 0.435 10 F N -0.415 119.534 119.950 -0.002 0.000 2.154 10 F HA -0.291 4.236 4.527 0.000 0.000 0.301 10 F C 2.661 178.457 175.800 -0.007 0.000 1.087 10 F CA 1.402 59.399 58.000 -0.004 0.000 1.274 10 F CB -0.762 38.238 39.000 -0.001 0.000 1.009 10 F HN 0.167 nan 8.300 nan 0.000 0.485 11 Q N 0.765 120.673 119.800 0.180 0.000 1.917 11 Q HA -0.215 4.125 4.340 -0.000 0.000 0.205 11 Q C 2.363 178.394 176.000 0.053 0.000 0.988 11 Q CA 1.846 57.708 55.803 0.098 0.000 0.851 11 Q CB -0.671 28.110 28.738 0.072 0.000 0.916 11 Q HN 0.290 nan 8.270 nan 0.000 0.424 12 N N -0.263 118.455 118.700 0.029 0.000 2.073 12 N HA -0.296 4.444 4.740 -0.000 0.000 0.199 12 N C 1.552 177.064 175.510 0.003 0.000 1.023 12 N CA 2.275 55.330 53.050 0.009 0.000 0.880 12 N CB -0.364 38.119 38.487 -0.006 0.000 1.052 12 N HN 0.331 nan 8.380 nan 0.000 0.449 13 A N 1.353 124.169 122.820 -0.007 0.000 1.902 13 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 13 A C 2.523 180.100 177.584 -0.011 0.000 1.181 13 A CA 1.495 53.524 52.037 -0.013 0.000 0.623 13 A CB -0.560 18.424 19.000 -0.026 0.000 0.818 13 A HN 0.410 nan 8.150 nan 0.000 0.443 14 M N -1.194 118.410 119.600 0.006 0.000 2.067 14 M HA -0.134 4.346 4.480 -0.000 0.000 0.260 14 M C 2.268 178.561 176.300 -0.013 0.000 1.069 14 M CA 1.562 56.851 55.300 -0.017 0.000 1.117 14 M CB -0.736 31.879 32.600 0.025 0.000 1.334 14 M HN 0.435 nan 8.290 nan 0.000 0.407 15 L N -0.067 121.166 121.223 0.018 0.000 1.971 15 L HA -0.271 4.069 4.340 -0.000 0.000 0.215 15 L C 2.487 179.373 176.870 0.027 0.000 1.072 15 L CA 2.004 56.862 54.840 0.030 0.000 0.758 15 L CB -0.444 41.630 42.059 0.026 0.000 0.889 15 L HN 0.229 nan 8.230 nan 0.000 0.433 16 R N -1.086 119.422 120.500 0.015 0.000 2.148 16 R HA -0.067 4.273 4.340 -0.000 0.000 0.227 16 R C 2.161 178.467 176.300 0.010 0.000 1.103 16 R CA 1.073 57.183 56.100 0.017 0.000 0.983 16 R CB -0.489 29.819 30.300 0.014 0.000 0.874 16 R HN 0.420 nan 8.270 nan 0.000 0.451 17 A N -0.099 122.706 122.820 -0.025 0.000 2.016 17 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 17 A C 1.408 178.970 177.584 -0.037 0.000 1.162 17 A CA 1.004 53.005 52.037 -0.059 0.000 0.662 17 A CB -0.249 18.675 19.000 -0.125 0.000 0.812 17 A HN 0.210 nan 8.150 nan 0.000 0.450 18 H N -0.959 118.120 119.070 0.016 0.000 2.448 18 H HA 0.075 4.631 4.556 -0.000 0.000 0.292 18 H C 2.091 177.420 175.328 0.001 0.000 1.035 18 H CA 1.245 57.302 56.048 0.015 0.000 1.349 18 H CB -0.017 29.742 29.762 -0.005 0.000 1.425 18 H HN 0.369 nan 8.280 nan 0.000 0.539 19 R N 0.651 121.226 120.500 0.125 0.000 2.200 19 R HA -0.063 4.277 4.340 -0.000 0.000 0.234 19 R C 2.118 178.443 176.300 0.041 0.000 1.127 19 R CA 0.702 56.839 56.100 0.062 0.000 0.989 19 R CB -0.711 29.614 30.300 0.040 0.000 0.869 19 R HN 0.324 nan 8.270 nan 0.000 0.459 20 L N -2.011 119.241 121.223 0.048 0.000 2.298 20 L HA 0.018 4.358 4.340 -0.000 0.000 0.209 20 L C 2.016 178.866 176.870 -0.034 0.000 1.084 20 L CA 0.787 55.622 54.840 -0.007 0.000 0.816 20 L CB -0.222 41.840 42.059 0.005 0.000 0.967 20 L HN 0.351 nan 8.230 nan 0.000 0.460 21 H N -0.597 118.468 119.070 -0.009 0.000 2.352 21 H HA -0.234 4.322 4.556 -0.000 0.000 0.299 21 H C 2.236 177.495 175.328 -0.115 0.000 1.097 21 H CA 1.761 57.775 56.048 -0.056 0.000 1.311 21 H CB 0.380 30.168 29.762 0.043 0.000 1.377 21 H HN 0.321 nan 8.280 nan 0.000 0.504 22 Q N -0.243 119.604 119.800 0.078 0.000 2.124 22 Q HA -0.127 4.213 4.340 -0.000 0.000 0.202 22 Q C 2.117 178.134 176.000 0.027 0.000 0.977 22 Q CA 1.448 57.265 55.803 0.023 0.000 0.850 22 Q CB 0.184 28.916 28.738 -0.010 0.000 0.901 22 Q HN 0.457 nan 8.270 nan 0.000 0.429 23 L N -0.822 120.369 121.223 -0.052 0.000 2.209 23 L HA 0.004 4.344 4.340 -0.000 0.000 0.207 23 L C 2.190 178.942 176.870 -0.197 0.000 1.094 23 L CA 0.995 55.786 54.840 -0.082 0.000 0.790 23 L CB -0.383 41.621 42.059 -0.091 0.000 0.932 23 L HN 0.121 nan 8.230 nan 0.000 0.447 24 A N -0.436 122.118 122.820 -0.443 0.000 1.872 24 A HA -0.203 4.117 4.320 -0.000 0.000 0.214 24 A C 2.188 179.661 177.584 -0.184 0.000 1.187 24 A CA 1.294 52.866 52.037 -0.775 0.000 0.614 24 A CB -0.823 17.257 19.000 -1.533 0.000 0.826 24 A HN 0.382 nan 8.150 nan 0.000 0.442 25 F N 1.573 121.459 119.950 -0.106 0.000 2.407 25 F HA -0.085 4.442 4.527 -0.000 0.000 0.299 25 F C 1.835 177.643 175.800 0.013 0.000 1.097 25 F CA 1.475 59.506 58.000 0.052 0.000 1.422 25 F CB -0.159 38.894 39.000 0.090 0.000 1.067 25 F HN 0.453 nan 8.300 nan 0.000 0.539 26 D N -0.302 120.171 120.400 0.120 0.000 2.088 26 D HA -0.222 4.418 4.640 -0.000 0.000 0.191 26 D C 1.922 178.185 176.300 -0.061 0.000 0.992 26 D CA 2.640 56.658 54.000 0.029 0.000 0.831 26 D CB -0.895 39.931 40.800 0.043 0.000 0.973 26 D HN 0.224 nan 8.370 nan 0.000 0.447 27 T N -0.998 113.535 114.554 -0.036 0.000 2.737 27 T HA -0.225 4.125 4.350 -0.000 0.000 0.269 27 T C 1.576 176.258 174.700 -0.031 0.000 1.040 27 T CA 1.556 63.638 62.100 -0.030 0.000 1.142 27 T CB -0.772 68.066 68.868 -0.050 0.000 0.861 27 T HN 0.290 nan 8.240 nan 0.000 0.456 28 Y N 2.296 122.492 120.300 -0.173 0.000 2.089 28 Y HA -0.146 4.404 4.550 -0.000 0.000 0.282 28 Y C 2.416 178.195 175.900 -0.201 0.000 1.139 28 Y CA 1.334 59.307 58.100 -0.211 0.000 1.123 28 Y CB -0.558 37.706 38.460 -0.327 0.000 0.980 28 Y HN 0.017 nan 8.280 nan 0.000 0.493 29 E N 0.715 120.523 120.200 -0.654 0.000 2.048 29 E HA -0.260 4.090 4.350 -0.000 0.000 0.202 29 E C 2.151 178.500 176.600 -0.418 0.000 1.021 29 E CA 2.065 58.064 56.400 -0.669 0.000 0.825 29 E CB -0.556 28.827 29.700 -0.528 0.000 0.756 29 E HN 0.852 nan 8.360 nan 0.000 0.454 30 E N -0.370 119.693 120.200 -0.228 0.000 2.072 30 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 30 E C 2.247 178.806 176.600 -0.069 0.000 0.985 30 E CA 0.867 57.193 56.400 -0.123 0.000 0.801 30 E CB -0.756 28.912 29.700 -0.054 0.000 0.750 30 E HN 0.219 nan 8.360 nan 0.000 0.452 31 F N 3.292 123.148 119.950 -0.158 0.000 2.120 31 F HA -0.217 4.310 4.527 -0.000 0.000 0.300 31 F C 2.200 178.036 175.800 0.059 0.000 1.095 31 F CA 2.324 60.328 58.000 0.007 0.000 1.249 31 F CB -0.033 38.997 39.000 0.050 0.000 0.995 31 F HN 0.095 nan 8.300 nan 0.000 0.480 32 E N -0.428 119.761 120.200 -0.018 0.000 2.106 32 E HA -0.201 4.149 4.350 -0.000 0.000 0.192 32 E C 1.844 178.394 176.600 -0.084 0.000 0.984 32 E CA 1.520 57.908 56.400 -0.020 0.000 0.806 32 E CB -0.688 28.934 29.700 -0.130 0.000 0.750 32 E HN 0.533 nan 8.360 nan 0.000 0.458 33 E N 1.351 121.467 120.200 -0.139 0.000 2.047 33 E HA -0.098 4.252 4.350 -0.000 0.000 0.191 33 E C 2.044 178.546 176.600 -0.164 0.000 0.987 33 E CA 1.107 57.432 56.400 -0.124 0.000 0.799 33 E CB -0.203 29.424 29.700 -0.122 0.000 0.752 33 E HN 0.398 nan 8.360 nan 0.000 0.449 34 A N -0.499 122.178 122.820 -0.238 0.000 2.259 34 A HA -0.112 4.208 4.320 -0.000 0.000 0.212 34 A C 0.739 177.910 177.584 -0.688 0.000 1.178 34 A CA 1.129 52.922 52.037 -0.407 0.000 0.734 34 A CB -0.220 18.523 19.000 -0.429 0.000 0.774 34 A HN 0.279 nan 8.150 nan 0.000 0.481 35 Y N -2.065 118.057 120.300 -0.296 0.000 3.280 35 Y HA 0.321 4.870 4.550 -0.000 0.000 0.195 35 Y C 0.229 176.035 175.900 -0.158 0.000 0.916 35 Y CA -0.580 57.360 58.100 -0.267 0.000 1.655 35 Y CB 0.398 38.589 38.460 -0.448 0.000 1.472 35 Y HN 0.045 nan 8.280 nan 0.000 0.384 36 I N 1.431 122.036 120.570 0.058 0.000 2.243 36 I HA 0.605 4.775 4.170 -0.000 0.000 0.289 36 I C -2.213 173.914 176.117 0.016 0.000 1.140 36 I CA -0.395 60.924 61.300 0.033 0.000 1.289 36 I CB -0.405 37.620 38.000 0.042 0.000 1.498 36 I HN 0.117 nan 8.210 nan 0.000 0.561 41 K N 0.025 120.523 120.400 0.163 0.000 2.001 41 K HA -0.073 4.247 4.320 -0.000 0.000 0.208 41 K C 1.022 177.793 176.600 0.285 0.000 1.048 41 K CA 1.112 57.546 56.287 0.244 0.000 0.932 41 K CB -0.046 32.661 32.500 0.345 0.000 0.715 41 K HN 0.099 nan 8.250 nan 0.000 0.437 42 Y N 2.670 123.047 120.300 0.128 0.000 2.706 42 Y HA 0.001 4.551 4.550 -0.000 0.000 0.362 42 Y C 1.504 177.440 175.900 0.059 0.000 1.107 42 Y CA -0.769 57.397 58.100 0.109 0.000 1.477 42 Y CB -1.101 37.419 38.460 0.100 0.000 1.326 42 Y HN 0.084 nan 8.280 nan 0.000 0.499 43 S N 0.390 116.102 115.700 0.020 0.000 2.345 43 S HA -0.117 4.353 4.470 -0.000 0.000 0.220 43 S C 0.795 175.279 174.600 -0.194 0.000 1.031 43 S CA 1.453 59.531 58.200 -0.204 0.000 0.996 43 S CB -0.572 62.481 63.200 -0.245 0.000 0.882 43 S HN 0.491 nan 8.310 nan 0.000 0.445 44 F N -0.782 119.189 119.950 0.036 0.000 3.126 44 F HA 0.485 5.012 4.527 -0.000 0.000 0.327 44 F C 0.490 176.344 175.800 0.089 0.000 1.284 44 F CA -1.568 56.475 58.000 0.071 0.000 0.906 44 F CB -1.203 37.818 39.000 0.034 0.000 1.599 44 F HN 0.074 nan 8.300 nan 0.000 0.490 45 L N 0.358 121.801 121.223 0.366 0.000 2.265 45 L HA -0.182 4.158 4.340 -0.000 0.000 0.215 45 L C 2.201 179.191 176.870 0.199 0.000 1.117 45 L CA 1.887 56.869 54.840 0.235 0.000 0.782 45 L CB -0.574 41.597 42.059 0.186 0.000 0.914 45 L HN 0.356 nan 8.230 nan 0.000 0.441 46 Q N 0.648 120.578 119.800 0.217 0.000 1.941 46 Q HA -0.107 4.233 4.340 -0.000 0.000 0.201 46 Q C 2.478 178.537 176.000 0.097 0.000 0.982 46 Q CA 1.458 57.354 55.803 0.155 0.000 0.839 46 Q CB -0.587 28.232 28.738 0.135 0.000 0.904 46 Q HN 0.383 nan 8.270 nan 0.000 0.427 47 A N 2.186 125.060 122.820 0.090 0.000 1.851 47 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 47 A C -0.089 177.511 177.584 0.027 0.000 1.195 47 A CA 1.621 53.688 52.037 0.050 0.000 0.622 47 A CB -1.967 17.062 19.000 0.049 0.000 0.831 47 A HN 0.398 nan 8.150 nan 0.000 0.444 48 P HA -0.143 nan 4.420 nan 0.000 0.231 48 P C 0.139 177.442 177.300 0.006 0.000 1.154 48 P CA 1.127 64.218 63.100 -0.015 0.000 0.762 48 P CB -0.141 31.518 31.700 -0.067 0.000 0.790 49 Q N -0.777 119.044 119.800 0.035 0.000 2.158 49 Q HA 0.377 4.717 4.340 -0.000 0.000 0.306 49 Q C 0.058 176.073 176.000 0.026 0.000 0.878 49 Q CA -0.552 55.278 55.803 0.046 0.000 1.136 49 Q CB 0.629 29.433 28.738 0.111 0.000 1.253 49 Q HN 0.048 nan 8.270 nan 0.000 0.441 50 A N 1.158 123.984 122.820 0.010 0.000 2.905 50 A HA -0.068 4.252 4.320 -0.000 0.000 0.302 50 A C 0.875 178.442 177.584 -0.027 0.000 1.754 50 A CA 1.256 53.289 52.037 -0.006 0.000 1.224 50 A CB -1.089 17.907 19.000 -0.006 0.000 0.808 50 A HN 0.576 nan 8.150 nan 0.000 0.518 51 S N 0.300 115.973 115.700 -0.044 0.000 3.961 51 S HA -0.215 4.255 4.470 -0.000 0.000 0.627 51 S C 0.740 175.289 174.600 -0.085 0.000 2.148 51 S CA 1.107 59.264 58.200 -0.073 0.000 4.099 51 S CB -1.493 61.670 63.200 -0.062 0.000 0.219 51 S HN 2.333 nan 8.310 nan 0.000 0.744 52 L N -1.350 119.820 121.223 -0.087 0.000 8.099 52 L HA -0.166 4.174 4.340 -0.000 0.000 0.054 52 L C 1.045 177.863 176.870 -0.086 0.000 1.360 52 L CA 0.735 55.517 54.840 -0.096 0.000 1.296 52 L CB -1.573 40.442 42.059 -0.074 0.000 3.024 52 L HN 1.871 nan 8.230 nan 0.000 1.246 53 c N -2.170 116.405 118.600 -0.042 0.000 0.168 53 c HA -0.254 4.316 4.570 -0.000 0.000 0.017 53 c C 0.090 174.256 174.090 0.127 0.000 0.171 53 c CA 0.440 56.797 56.329 0.046 0.000 0.499 53 c CB -1.192 41.307 42.510 -0.018 0.000 3.212 53 c HN 0.613 nan 8.230 nan 0.000 1.118 54 F N 1.238 121.192 119.950 0.006 0.000 2.883 54 F HA 0.280 4.807 4.527 -0.000 0.000 0.312 54 F C 1.400 177.229 175.800 0.047 0.000 1.246 54 F CA 0.499 58.518 58.000 0.033 0.000 1.238 54 F CB 0.341 39.377 39.000 0.060 0.000 1.195 54 F HN 0.499 nan 8.300 nan 0.000 0.526 55 S N -0.701 115.040 115.700 0.068 0.000 2.453 55 S HA -0.103 4.367 4.470 -0.000 0.000 0.231 55 S C 0.425 175.036 174.600 0.017 0.000 1.005 55 S CA 0.520 58.744 58.200 0.041 0.000 0.949 55 S CB -0.349 62.844 63.200 -0.011 0.000 0.774 55 S HN 0.433 nan 8.310 nan 0.000 0.510 56 E N 1.645 121.809 120.200 -0.059 0.000 2.103 56 E HA 0.498 4.848 4.350 -0.000 0.000 0.254 56 E C 0.395 176.966 176.600 -0.049 0.000 0.940 56 E CA -0.270 56.083 56.400 -0.078 0.000 0.771 56 E CB 0.888 30.496 29.700 -0.153 0.000 1.153 56 E HN 0.274 nan 8.360 nan 0.000 0.428 57 S N 2.088 117.824 115.700 0.060 0.000 5.461 57 S HA 0.274 4.744 4.470 -0.000 0.000 0.132 57 S C -0.197 174.453 174.600 0.083 0.000 1.056 57 S CA -0.478 57.797 58.200 0.125 0.000 1.361 57 S CB -0.284 63.086 63.200 0.283 0.000 2.077 57 S HN 0.266 nan 8.310 nan 0.000 0.692 58 I N 2.727 123.348 120.570 0.085 0.000 2.466 58 I HA 0.513 4.683 4.170 -0.000 0.000 0.279 58 I C -3.153 173.013 176.117 0.083 0.000 1.033 58 I CA -2.243 59.079 61.300 0.037 0.000 1.123 58 I CB 1.517 39.502 38.000 -0.025 0.000 1.237 58 I HN 0.077 nan 8.210 nan 0.000 0.460 59 P HA -0.006 nan 4.420 nan 0.000 0.261 59 P C 0.176 177.567 177.300 0.151 0.000 1.203 59 P CA 0.288 63.451 63.100 0.105 0.000 0.767 59 P CB 0.231 31.966 31.700 0.059 0.000 0.785 60 T N 6.903 121.600 114.554 0.238 0.000 2.270 60 T HA -0.121 4.229 4.350 -0.000 0.000 0.316 60 T C -1.713 173.173 174.700 0.310 0.000 1.081 60 T CA -0.175 62.131 62.100 0.344 0.000 3.303 60 T CB -0.539 68.435 68.868 0.176 0.000 0.833 60 T HN 0.358 nan 8.240 nan 0.000 0.294 61 P HA 0.246 nan 4.420 nan 0.000 0.238 61 P C -0.438 177.126 177.300 0.441 0.000 1.714 61 P CA 0.180 63.494 63.100 0.358 0.000 0.908 61 P CB 0.205 31.981 31.700 0.128 0.000 1.893 62 S N 1.146 116.963 115.700 0.195 0.000 2.733 62 S HA 0.442 4.912 4.470 -0.000 0.000 0.294 62 S C -0.890 173.767 174.600 0.095 0.000 1.149 62 S CA -0.551 57.745 58.200 0.160 0.000 1.034 62 S CB 0.802 64.049 63.200 0.079 0.000 1.015 62 S HN 0.198 nan 8.310 nan 0.000 0.486 63 N N 2.306 121.059 118.700 0.089 0.000 2.708 63 N HA 0.364 5.104 4.740 -0.000 0.000 0.257 63 N C -1.510 174.036 175.510 0.060 0.000 1.373 63 N CA -0.700 52.386 53.050 0.060 0.000 0.843 63 N CB 1.410 39.927 38.487 0.051 0.000 1.503 63 N HN 0.356 nan 8.380 nan 0.000 0.504 64 R N 1.669 122.196 120.500 0.045 0.000 2.205 64 R HA 0.208 4.548 4.340 -0.000 0.000 0.342 64 R C -0.735 175.591 176.300 0.042 0.000 1.058 64 R CA -0.075 56.053 56.100 0.046 0.000 0.904 64 R CB 0.425 30.744 30.300 0.032 0.000 1.089 64 R HN 0.417 nan 8.270 nan 0.000 0.471 65 E N 3.134 123.367 120.200 0.055 0.000 2.354 65 E HA 0.048 4.398 4.350 -0.000 0.000 0.283 65 E C -1.513 175.123 176.600 0.060 0.000 0.938 65 E CA -0.653 55.776 56.400 0.048 0.000 0.777 65 E CB 1.700 31.427 29.700 0.045 0.000 1.222 65 E HN 0.478 nan 8.360 nan 0.000 0.423 66 Q N 2.313 122.136 119.800 0.039 0.000 2.323 66 Q HA 0.439 4.779 4.340 -0.000 0.000 0.257 66 Q C -0.244 175.758 176.000 0.003 0.000 1.022 66 Q CA -0.207 55.614 55.803 0.031 0.000 0.919 66 Q CB 0.796 29.543 28.738 0.014 0.000 1.220 66 Q HN 0.585 nan 8.270 nan 0.000 0.427 67 A N 4.430 127.233 122.820 -0.029 0.000 2.616 67 A HA -0.111 4.209 4.320 -0.000 0.000 0.234 67 A C 0.208 177.742 177.584 -0.083 0.000 1.024 67 A CA 0.292 52.261 52.037 -0.112 0.000 0.758 67 A CB 0.133 18.957 19.000 -0.293 0.000 0.939 67 A HN 0.745 nan 8.150 nan 0.000 0.510 68 Q N 2.242 121.998 119.800 -0.074 0.000 2.227 68 Q HA 0.323 4.663 4.340 -0.000 0.000 0.245 68 Q C -0.350 175.624 176.000 -0.044 0.000 0.926 68 Q CA -0.644 55.135 55.803 -0.040 0.000 0.895 68 Q CB 1.024 29.747 28.738 -0.026 0.000 1.230 68 Q HN 0.775 nan 8.270 nan 0.000 0.450 69 Q N 1.743 121.525 119.800 -0.030 0.000 2.294 69 Q HA 0.242 4.582 4.340 -0.000 0.000 0.257 69 Q C -1.040 174.944 176.000 -0.026 0.000 0.955 69 Q CA 0.155 55.941 55.803 -0.028 0.000 0.936 69 Q CB 0.706 29.433 28.738 -0.018 0.000 1.188 69 Q HN 0.524 nan 8.270 nan 0.000 0.420 70 K N 1.521 121.901 120.400 -0.033 0.000 2.263 70 K HA 0.389 4.709 4.320 -0.000 0.000 0.249 70 K C -1.000 175.585 176.600 -0.026 0.000 1.076 70 K CA -0.827 55.439 56.287 -0.036 0.000 0.884 70 K CB 1.697 34.160 32.500 -0.063 0.000 1.394 70 K HN 0.490 nan 8.250 nan 0.000 0.476 71 S N 0.770 116.457 115.700 -0.022 0.000 2.433 71 S HA 0.136 4.606 4.470 -0.000 0.000 0.310 71 S C 0.520 175.117 174.600 -0.005 0.000 1.097 71 S CA -0.579 57.616 58.200 -0.009 0.000 1.103 71 S CB 0.398 63.595 63.200 -0.004 0.000 0.992 71 S HN 0.474 nan 8.310 nan 0.000 0.469 72 N N 3.107 121.810 118.700 0.005 0.000 2.247 72 N HA -0.122 4.618 4.740 -0.000 0.000 0.189 72 N C 1.200 176.726 175.510 0.026 0.000 1.009 72 N CA 0.914 53.976 53.050 0.020 0.000 0.872 72 N CB -0.353 38.155 38.487 0.034 0.000 0.980 72 N HN 0.616 nan 8.380 nan 0.000 0.436 73 L N 0.395 121.629 121.223 0.018 0.000 2.509 73 L HA 0.090 4.430 4.340 -0.000 0.000 0.222 73 L C 1.614 178.488 176.870 0.008 0.000 1.123 73 L CA 1.086 55.935 54.840 0.015 0.000 0.856 73 L CB -0.010 42.057 42.059 0.013 0.000 0.985 73 L HN -0.084 nan 8.230 nan 0.000 0.456 74 Q N -1.631 118.170 119.800 0.001 0.000 2.339 74 Q HA 0.090 4.430 4.340 -0.000 0.000 0.205 74 Q C 1.819 177.818 176.000 -0.001 0.000 0.925 74 Q CA 0.675 56.478 55.803 0.000 0.000 0.898 74 Q CB 0.036 28.773 28.738 -0.002 0.000 1.013 74 Q HN 0.331 nan 8.270 nan 0.000 0.504 75 L N -0.426 120.790 121.223 -0.012 0.000 2.141 75 L HA -0.131 4.209 4.340 -0.000 0.000 0.209 75 L C 1.714 178.606 176.870 0.036 0.000 1.094 75 L CA 1.449 56.288 54.840 -0.002 0.000 0.763 75 L CB -0.646 41.398 42.059 -0.025 0.000 0.908 75 L HN 0.205 nan 8.230 nan 0.000 0.437 76 L N -1.240 119.999 121.223 0.026 0.000 2.022 76 L HA -0.117 4.223 4.340 -0.000 0.000 0.204 76 L C 2.743 179.609 176.870 -0.006 0.000 1.076 76 L CA 1.085 55.934 54.840 0.014 0.000 0.749 76 L CB -0.523 41.541 42.059 0.008 0.000 0.903 76 L HN 0.129 nan 8.230 nan 0.000 0.439 77 R N 1.029 121.523 120.500 -0.010 0.000 2.082 77 R HA -0.174 4.166 4.340 -0.000 0.000 0.234 77 R C 2.268 178.549 176.300 -0.032 0.000 1.136 77 R CA 1.844 57.928 56.100 -0.027 0.000 0.935 77 R CB -0.494 29.797 30.300 -0.015 0.000 0.842 77 R HN 0.226 nan 8.270 nan 0.000 0.430 78 I N 0.886 121.458 120.570 0.003 0.000 2.502 78 I HA -0.284 3.886 4.170 -0.000 0.000 0.258 78 I C 2.153 178.279 176.117 0.016 0.000 1.172 78 I CA 0.883 62.205 61.300 0.038 0.000 1.430 78 I CB -0.285 37.759 38.000 0.074 0.000 1.086 78 I HN 0.293 nan 8.210 nan 0.000 0.440 79 S N 0.890 116.592 115.700 0.004 0.000 2.341 79 S HA -0.110 4.360 4.470 -0.000 0.000 0.204 79 S C 1.871 176.401 174.600 -0.116 0.000 1.038 79 S CA 0.756 58.946 58.200 -0.018 0.000 1.013 79 S CB -0.419 62.791 63.200 0.017 0.000 0.994 79 S HN 0.314 nan 8.310 nan 0.000 0.430 80 L N 2.157 123.319 121.223 -0.102 0.000 2.256 80 L HA -0.192 4.148 4.340 -0.000 0.000 0.218 80 L C 1.715 178.450 176.870 -0.225 0.000 1.089 80 L CA 1.326 56.087 54.840 -0.131 0.000 0.777 80 L CB -0.457 41.540 42.059 -0.103 0.000 0.890 80 L HN 0.286 nan 8.230 nan 0.000 0.439 81 L N -1.454 119.562 121.223 -0.345 0.000 2.027 81 L HA -0.197 4.143 4.340 -0.000 0.000 0.206 81 L C 2.462 179.009 176.870 -0.539 0.000 1.074 81 L CA 1.650 56.145 54.840 -0.574 0.000 0.745 81 L CB -1.501 40.068 42.059 -0.818 0.000 0.898 81 L HN 0.312 nan 8.230 nan 0.000 0.433 82 L N -0.983 119.848 121.223 -0.652 0.000 2.261 82 L HA -0.211 4.129 4.340 -0.000 0.000 0.216 82 L C 2.396 179.127 176.870 -0.232 0.000 1.114 82 L CA 1.088 55.529 54.840 -0.664 0.000 0.777 82 L CB -0.371 41.400 42.059 -0.480 0.000 0.910 82 L HN 0.180 nan 8.230 nan 0.000 0.440 83 I N -2.054 118.438 120.570 -0.129 0.000 2.947 83 I HA -0.108 4.062 4.170 -0.000 0.000 0.263 83 I C 2.384 178.512 176.117 0.018 0.000 1.130 83 I CA 0.685 62.004 61.300 0.031 0.000 1.448 83 I CB -0.011 38.001 38.000 0.018 0.000 1.222 83 I HN 0.120 nan 8.210 nan 0.000 0.453 84 Q N -0.087 119.674 119.800 -0.065 0.000 2.181 84 Q HA -0.220 4.120 4.340 -0.000 0.000 0.205 84 Q C 2.312 178.289 176.000 -0.039 0.000 0.980 84 Q CA 1.790 57.559 55.803 -0.056 0.000 0.862 84 Q CB -0.354 28.317 28.738 -0.112 0.000 0.905 84 Q HN 0.531 nan 8.270 nan 0.000 0.429 85 S N -0.220 115.430 115.700 -0.083 0.000 2.348 85 S HA -0.164 4.306 4.470 -0.000 0.000 0.221 85 S C 1.515 176.055 174.600 -0.101 0.000 1.033 85 S CA 0.977 59.133 58.200 -0.074 0.000 1.010 85 S CB -0.342 62.786 63.200 -0.120 0.000 0.891 85 S HN 0.531 nan 8.310 nan 0.000 0.442 86 W N 1.601 122.868 121.300 -0.056 0.000 2.392 86 W HA 0.066 4.726 4.660 -0.000 0.000 0.279 86 W C 1.970 178.417 176.519 -0.120 0.000 1.225 86 W CA 0.251 57.524 57.345 -0.121 0.000 1.233 86 W CB -0.277 29.049 29.460 -0.224 0.000 1.122 86 W HN 0.310 nan 8.180 nan 0.000 0.561 87 L N 0.317 121.621 121.223 0.134 0.000 2.353 87 L HA -0.201 4.139 4.340 -0.000 0.000 0.220 87 L C 2.567 179.462 176.870 0.042 0.000 1.133 87 L CA 0.979 55.856 54.840 0.061 0.000 0.798 87 L CB -0.713 41.373 42.059 0.045 0.000 0.922 87 L HN 0.067 nan 8.230 nan 0.000 0.445 88 E N 0.684 120.911 120.200 0.045 0.000 2.072 88 E HA -0.137 4.213 4.350 -0.000 0.000 0.190 88 E C -0.375 176.255 176.600 0.050 0.000 0.982 88 E CA 0.973 57.396 56.400 0.037 0.000 0.803 88 E CB -0.748 28.967 29.700 0.025 0.000 0.755 88 E HN 0.323 nan 8.360 nan 0.000 0.453 89 P HA -0.133 nan 4.420 nan 0.000 0.202 89 P C 0.760 178.037 177.300 -0.039 0.000 1.171 89 P CA 1.460 64.614 63.100 0.090 0.000 0.925 89 P CB -0.552 31.277 31.700 0.215 0.000 0.760 90 V N -1.801 118.030 119.914 -0.138 0.000 2.165 90 V HA 0.368 4.488 4.120 -0.000 0.000 0.233 90 V C 0.945 176.769 176.094 -0.450 0.000 1.424 90 V CA 1.141 63.159 62.300 -0.470 0.000 1.454 90 V CB -1.095 30.503 31.823 -0.375 0.000 1.497 90 V HN 0.354 nan 8.190 nan 0.000 0.494 91 G N 2.004 110.615 108.800 -0.314 0.000 2.472 91 G HA2 0.145 4.105 3.960 -0.000 0.000 0.212 91 G HA3 0.145 4.105 3.960 -0.000 0.000 0.212 91 G C 0.512 175.626 174.900 0.357 0.000 1.484 91 G CA 0.751 45.935 45.100 0.141 0.000 0.542 91 G HN 0.572 nan 8.290 nan 0.000 1.118 92 F N -0.001 119.999 119.950 0.083 0.000 2.729 92 F HA 0.570 5.097 4.527 0.000 0.000 0.304 92 F C 0.182 176.052 175.800 0.118 0.000 1.008 92 F CA -0.385 57.700 58.000 0.143 0.000 1.188 92 F CB 0.640 39.692 39.000 0.087 0.000 0.980 92 F HN -0.061 nan 8.300 nan 0.000 0.627 93 L N 3.031 124.373 121.223 0.198 0.000 2.534 93 L HA 0.143 4.483 4.340 -0.000 0.000 0.271 93 L C 0.600 177.504 176.870 0.057 0.000 1.178 93 L CA 0.476 55.404 54.840 0.146 0.000 0.907 93 L CB -0.020 42.124 42.059 0.142 0.000 1.164 93 L HN 0.027 nan 8.230 nan 0.000 0.482 94 R N 1.326 121.889 120.500 0.106 0.000 2.527 94 R HA 0.250 4.590 4.340 -0.000 0.000 0.243 94 R C 1.435 177.807 176.300 0.120 0.000 1.206 94 R CA 0.423 56.585 56.100 0.103 0.000 1.134 94 R CB 1.272 31.611 30.300 0.065 0.000 1.347 94 R HN 0.831 nan 8.270 nan 0.000 0.580 95 S N -0.615 115.143 115.700 0.097 0.000 2.399 95 S HA -0.119 4.351 4.470 -0.000 0.000 0.231 95 S C 1.955 176.627 174.600 0.120 0.000 1.022 95 S CA 1.425 59.671 58.200 0.078 0.000 0.983 95 S CB -0.690 62.545 63.200 0.058 0.000 0.803 95 S HN 0.452 nan 8.310 nan 0.000 0.480 96 V N 0.900 120.900 119.914 0.143 0.000 2.613 96 V HA -0.183 3.937 4.120 -0.000 0.000 0.259 96 V C 2.050 178.299 176.094 0.257 0.000 1.099 96 V CA 1.973 64.378 62.300 0.175 0.000 1.115 96 V CB -1.626 30.299 31.823 0.170 0.000 0.686 96 V HN 0.532 nan 8.190 nan 0.000 0.481 97 F N 2.061 122.054 119.950 0.070 0.000 2.059 97 F HA 0.332 4.859 4.527 -0.000 0.000 0.289 97 F C 1.881 177.698 175.800 0.028 0.000 1.128 97 F CA 0.998 59.029 58.000 0.052 0.000 1.181 97 F CB -0.770 38.246 39.000 0.027 0.000 1.012 97 F HN 0.117 nan 8.300 nan 0.000 0.473 98 A N 1.322 124.097 122.820 -0.076 0.000 3.003 98 A HA 0.258 4.578 4.320 -0.000 0.000 0.301 98 A C -0.197 177.346 177.584 -0.067 0.000 1.280 98 A CA -0.328 51.565 52.037 -0.240 0.000 0.973 98 A CB -1.605 17.093 19.000 -0.502 0.000 1.110 98 A HN 0.445 nan 8.150 nan 0.000 0.590 99 N N 0.348 119.060 118.700 0.020 0.000 2.468 99 N HA 0.033 4.773 4.740 -0.000 0.000 0.265 99 N C -0.481 175.026 175.510 -0.005 0.000 1.199 99 N CA 0.495 53.555 53.050 0.018 0.000 0.928 99 N CB 0.544 39.056 38.487 0.042 0.000 1.059 99 N HN 0.027 nan 8.380 nan 0.000 0.467 100 S N 4.430 120.117 115.700 -0.022 0.000 2.494 100 S HA 0.182 4.652 4.470 -0.000 0.000 0.312 100 S C 1.595 176.110 174.600 -0.142 0.000 1.121 100 S CA -0.709 57.476 58.200 -0.024 0.000 1.068 100 S CB -0.181 63.046 63.200 0.046 0.000 1.141 100 S HN 0.531 nan 8.310 nan 0.000 0.527 101 L N 2.797 123.958 121.223 -0.103 0.000 2.046 101 L HA 0.014 4.354 4.340 -0.000 0.000 0.208 101 L C 0.619 177.404 176.870 -0.143 0.000 1.077 101 L CA 0.946 55.663 54.840 -0.205 0.000 0.747 101 L CB -0.567 41.436 42.059 -0.093 0.000 0.896 101 L HN 0.348 nan 8.230 nan 0.000 0.432 102 V N 1.306 121.252 119.914 0.053 0.000 2.350 102 V HA 0.300 4.420 4.120 -0.000 0.000 0.276 102 V C -0.661 175.576 176.094 0.238 0.000 1.028 102 V CA -0.497 61.932 62.300 0.215 0.000 0.860 102 V CB 0.527 32.422 31.823 0.120 0.000 0.990 102 V HN 0.240 nan 8.190 nan 0.000 0.453 103 Y N 2.327 122.628 120.300 0.000 0.000 2.656 103 Y HA 0.896 5.446 4.550 -0.000 0.000 0.334 103 Y C -0.243 175.658 175.900 0.001 0.000 1.179 103 Y CA -2.308 55.793 58.100 0.002 0.000 1.050 103 Y CB 1.429 39.892 38.460 0.005 0.000 1.308 103 Y HN 0.624 nan 8.280 nan 0.000 0.456 104 G N -0.027 108.807 108.800 0.056 0.000 2.701 104 G HA2 0.669 4.629 3.960 -0.000 0.000 0.300 104 G HA3 0.669 4.629 3.960 -0.000 0.000 0.300 104 G C -1.504 173.410 174.900 0.024 0.000 1.410 104 G CA -0.612 44.452 45.100 -0.059 0.000 1.014 104 G HN 1.136 nan 8.290 nan 0.000 0.509 105 A N 2.031 124.860 122.820 0.015 0.000 2.805 105 A HA 0.544 4.864 4.320 -0.000 0.000 0.301 105 A C 1.375 178.965 177.584 0.010 0.000 1.557 105 A CA 0.167 52.224 52.037 0.034 0.000 1.254 105 A CB -0.257 18.764 19.000 0.036 0.000 1.114 105 A HN 0.682 nan 8.150 nan 0.000 0.553 106 S N 1.505 117.213 115.700 0.014 0.000 2.436 106 S HA -0.091 4.379 4.470 -0.000 0.000 0.208 106 S C 1.106 175.711 174.600 0.008 0.000 1.063 106 S CA 1.279 59.483 58.200 0.006 0.000 1.120 106 S CB -0.197 63.010 63.200 0.012 0.000 1.053 106 S HN 0.842 nan 8.310 nan 0.000 0.407 107 D N -0.530 119.880 120.400 0.016 0.000 2.625 107 D HA 0.371 5.011 4.640 -0.000 0.000 0.213 107 D C -0.630 175.681 176.300 0.019 0.000 1.271 107 D CA -0.210 53.798 54.000 0.014 0.000 1.161 107 D CB 1.139 41.949 40.800 0.017 0.000 1.173 107 D HN 0.189 nan 8.370 nan 0.000 0.549 108 S N 0.566 116.281 115.700 0.024 0.000 2.080 108 S HA 0.191 4.661 4.470 -0.000 0.000 0.162 108 S C -0.011 174.594 174.600 0.007 0.000 1.618 108 S CA -0.669 57.536 58.200 0.009 0.000 1.200 108 S CB 0.021 63.224 63.200 0.004 0.000 1.135 108 S HN 0.198 nan 8.310 nan 0.000 0.455 109 D N 1.695 122.101 120.400 0.010 0.000 2.421 109 D HA -0.196 4.444 4.640 -0.000 0.000 0.195 109 D C 1.646 178.005 176.300 0.099 0.000 1.022 109 D CA 2.046 56.078 54.000 0.053 0.000 0.871 109 D CB -0.224 40.616 40.800 0.066 0.000 1.026 109 D HN 0.501 nan 8.370 nan 0.000 0.462 110 V N -3.561 116.460 119.914 0.178 0.000 3.411 110 V HA 0.174 4.294 4.120 -0.000 0.000 0.287 110 V C 1.208 177.445 176.094 0.239 0.000 1.543 110 V CA -0.395 62.008 62.300 0.172 0.000 1.028 110 V CB -0.475 31.415 31.823 0.110 0.000 0.840 110 V HN -0.009 nan 8.190 nan 0.000 0.435 111 Y N 1.828 122.132 120.300 0.007 0.000 2.256 111 Y HA 0.155 4.705 4.550 -0.000 0.000 0.267 111 Y C 2.084 177.994 175.900 0.017 0.000 1.069 111 Y CA 0.760 58.866 58.100 0.010 0.000 1.070 111 Y CB -1.220 37.248 38.460 0.012 0.000 1.020 111 Y HN 0.191 nan 8.280 nan 0.000 0.476 112 D N -0.050 120.455 120.400 0.176 0.000 2.435 112 D HA -0.147 4.493 4.640 -0.000 0.000 0.224 112 D C 1.469 177.808 176.300 0.066 0.000 0.987 112 D CA 0.583 54.635 54.000 0.086 0.000 0.989 112 D CB -0.164 40.652 40.800 0.026 0.000 0.861 112 D HN 0.103 nan 8.370 nan 0.000 0.512 113 L N -0.861 120.408 121.223 0.077 0.000 2.349 113 L HA 0.183 4.523 4.340 -0.000 0.000 0.200 113 L C 1.588 178.497 176.870 0.065 0.000 1.064 113 L CA 0.708 55.584 54.840 0.060 0.000 0.821 113 L CB -0.173 41.924 42.059 0.063 0.000 1.027 113 L HN 0.058 nan 8.230 nan 0.000 0.476 114 L N -0.413 120.862 121.223 0.087 0.000 1.948 114 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 114 L C 2.616 179.531 176.870 0.074 0.000 1.074 114 L CA 1.339 56.230 54.840 0.085 0.000 0.753 114 L CB -0.664 41.442 42.059 0.078 0.000 0.888 114 L HN 0.159 nan 8.230 nan 0.000 0.432 115 K N 0.161 120.615 120.400 0.091 0.000 2.015 115 K HA -0.257 4.063 4.320 -0.000 0.000 0.216 115 K C 1.729 178.357 176.600 0.046 0.000 1.052 115 K CA 2.214 58.546 56.287 0.076 0.000 0.937 115 K CB -0.726 31.833 32.500 0.098 0.000 0.719 115 K HN 0.312 nan 8.250 nan 0.000 0.446 116 D N 0.770 121.192 120.400 0.038 0.000 2.182 116 D HA -0.158 4.482 4.640 -0.000 0.000 0.201 116 D C 1.732 178.037 176.300 0.009 0.000 0.986 116 D CA 0.533 54.544 54.000 0.019 0.000 0.847 116 D CB -0.063 40.746 40.800 0.015 0.000 0.942 116 D HN -0.006 nan 8.370 nan 0.000 0.467 117 L N 0.824 122.055 121.223 0.014 0.000 2.093 117 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 117 L C 1.837 178.703 176.870 -0.005 0.000 1.085 117 L CA 1.728 56.570 54.840 0.003 0.000 0.755 117 L CB -0.560 41.507 42.059 0.013 0.000 0.904 117 L HN 0.080 nan 8.230 nan 0.000 0.435 118 E N -1.925 118.276 120.200 0.002 0.000 2.170 118 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 118 E C 1.758 178.348 176.600 -0.017 0.000 0.981 118 E CA 0.777 57.171 56.400 -0.011 0.000 0.830 118 E CB -0.531 29.166 29.700 -0.005 0.000 0.775 118 E HN 0.378 nan 8.360 nan 0.000 0.470 119 E N 1.164 121.358 120.200 -0.009 0.000 2.023 119 E HA -0.136 4.214 4.350 -0.000 0.000 0.196 119 E C 2.306 178.890 176.600 -0.026 0.000 1.003 119 E CA 1.558 57.950 56.400 -0.013 0.000 0.809 119 E CB -0.808 28.891 29.700 -0.002 0.000 0.755 119 E HN 0.482 nan 8.360 nan 0.000 0.449 120 G N 1.370 110.151 108.800 -0.031 0.000 2.408 120 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.217 120 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.217 120 G C 1.499 176.356 174.900 -0.072 0.000 1.150 120 G CA 0.048 45.118 45.100 -0.050 0.000 0.776 120 G HN 0.185 nan 8.290 nan 0.000 0.542 121 I N 0.568 121.101 120.570 -0.060 0.000 3.444 121 I HA 0.028 4.198 4.170 -0.000 0.000 0.287 121 I C 2.203 178.282 176.117 -0.063 0.000 1.302 121 I CA 0.522 61.781 61.300 -0.069 0.000 1.368 121 I CB -0.218 37.753 38.000 -0.048 0.000 1.048 121 I HN 0.306 nan 8.210 nan 0.000 0.487 122 Q N -0.348 119.420 119.800 -0.054 0.000 2.008 122 Q HA -0.147 4.193 4.340 -0.000 0.000 0.196 122 Q C 1.836 177.802 176.000 -0.057 0.000 0.973 122 Q CA 1.462 57.236 55.803 -0.048 0.000 0.826 122 Q CB -0.366 28.351 28.738 -0.036 0.000 0.894 122 Q HN 0.255 nan 8.270 nan 0.000 0.439 123 T N 1.358 115.873 114.554 -0.064 0.000 3.003 123 T HA -0.088 4.262 4.350 -0.000 0.000 0.270 123 T C 1.447 176.090 174.700 -0.094 0.000 1.153 123 T CA 0.697 62.754 62.100 -0.071 0.000 1.089 123 T CB -0.144 68.680 68.868 -0.073 0.000 0.838 123 T HN 0.133 nan 8.240 nan 0.000 0.562 124 L N -0.275 120.880 121.223 -0.113 0.000 2.616 124 L HA 0.245 4.585 4.340 -0.000 0.000 0.229 124 L C 2.222 179.053 176.870 -0.065 0.000 1.110 124 L CA -0.008 54.753 54.840 -0.131 0.000 0.884 124 L CB -0.165 41.764 42.059 -0.217 0.000 1.115 124 L HN 0.338 nan 8.230 nan 0.000 0.481 125 M N -1.297 118.276 119.600 -0.046 0.000 2.556 125 M HA 0.277 4.757 4.480 -0.000 0.000 0.264 125 M C 2.143 178.432 176.300 -0.018 0.000 1.163 125 M CA 1.260 56.546 55.300 -0.024 0.000 1.186 125 M CB -1.403 31.184 32.600 -0.022 0.000 1.321 125 M HN 0.069 nan 8.290 nan 0.000 0.485 126 G N 1.266 110.053 108.800 -0.023 0.000 2.499 126 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.221 126 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.221 126 G C 1.801 176.693 174.900 -0.014 0.000 1.109 126 G CA 0.574 45.664 45.100 -0.016 0.000 0.749 126 G HN 0.469 nan 8.290 nan 0.000 0.568 127 R N -0.819 119.670 120.500 -0.019 0.000 2.334 127 R HA 0.403 4.743 4.340 -0.000 0.000 0.220 127 R C 1.021 177.324 176.300 0.005 0.000 0.917 127 R CA 0.006 56.100 56.100 -0.009 0.000 1.073 127 R CB 0.079 30.367 30.300 -0.020 0.000 1.056 127 R HN 0.370 nan 8.270 nan 0.000 0.506 128 L N -1.741 119.485 121.223 0.005 0.000 3.327 128 L HA 0.127 4.467 4.340 -0.000 0.000 0.299 128 L C 1.533 178.409 176.870 0.011 0.000 1.201 128 L CA 0.007 54.855 54.840 0.014 0.000 1.059 128 L CB 0.341 42.413 42.059 0.022 0.000 1.488 128 L HN 0.036 nan 8.230 nan 0.000 0.609 129 E N 0.920 121.124 120.200 0.006 0.000 2.348 129 E HA -0.360 3.990 4.350 -0.000 0.000 0.234 129 E C 0.703 177.308 176.600 0.008 0.000 1.110 129 E CA 2.525 58.928 56.400 0.006 0.000 0.987 129 E CB 0.222 29.924 29.700 0.004 0.000 0.834 129 E HN 0.510 nan 8.360 nan 0.000 0.468 130 D N -2.277 118.128 120.400 0.008 0.000 2.652 130 D HA 0.055 4.695 4.640 -0.000 0.000 0.261 130 D C 1.729 178.034 176.300 0.008 0.000 1.024 130 D CA 0.991 54.995 54.000 0.008 0.000 0.958 130 D CB -0.992 39.812 40.800 0.007 0.000 1.113 130 D HN 0.279 nan 8.370 nan 0.000 0.471 131 G N -0.027 108.778 108.800 0.008 0.000 2.507 131 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.221 131 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.221 131 G C 0.678 175.583 174.900 0.008 0.000 1.119 131 G CA 0.951 46.056 45.100 0.008 0.000 0.751 131 G HN 0.236 nan 8.290 nan 0.000 0.574 132 S N 0.663 116.368 115.700 0.008 0.000 2.293 132 S HA 0.405 4.875 4.470 -0.000 0.000 0.154 132 S C -2.282 172.323 174.600 0.009 0.000 1.602 132 S CA -0.908 57.297 58.200 0.008 0.000 1.260 132 S CB 2.581 65.785 63.200 0.008 0.000 1.270 132 S HN 0.304 nan 8.310 nan 0.000 0.416 133 P HA 0.515 nan 4.420 nan 0.000 0.339 133 P C -0.817 176.490 177.300 0.012 0.000 1.267 133 P CA -0.423 62.683 63.100 0.010 0.000 0.801 133 P CB 0.629 32.335 31.700 0.010 0.000 1.860 134 R N -1.126 119.382 120.500 0.014 0.000 3.184 134 R HA -0.086 4.254 4.340 -0.000 0.000 0.257 134 R C -0.730 175.582 176.300 0.020 0.000 0.999 134 R CA 0.532 56.642 56.100 0.017 0.000 0.670 134 R CB -2.505 27.803 30.300 0.014 0.000 1.197 134 R HN 0.568 nan 8.270 nan 0.000 0.419 135 T N -0.180 114.387 114.554 0.021 0.000 2.855 135 T HA 0.304 4.654 4.350 -0.000 0.000 0.290 135 T C 1.815 176.534 174.700 0.033 0.000 0.941 135 T CA 0.647 62.760 62.100 0.022 0.000 1.030 135 T CB 0.583 69.460 68.868 0.015 0.000 0.935 135 T HN 0.499 nan 8.240 nan 0.000 0.564 136 G N 3.827 112.650 108.800 0.038 0.000 3.837 136 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.222 136 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.222 136 G C 0.515 175.458 174.900 0.072 0.000 1.055 136 G CA 0.863 45.995 45.100 0.053 0.000 0.647 136 G HN 0.711 nan 8.290 nan 0.000 0.727 137 Q N -0.267 119.579 119.800 0.076 0.000 2.333 137 Q HA 0.604 4.943 4.340 -0.000 0.000 0.265 137 Q C -1.303 174.747 176.000 0.083 0.000 0.989 137 Q CA -0.539 55.321 55.803 0.095 0.000 0.842 137 Q CB 1.696 30.493 28.738 0.098 0.000 1.262 137 Q HN 0.215 nan 8.270 nan 0.000 0.451 138 A N 4.857 127.743 122.820 0.110 0.000 2.604 138 A HA 0.704 5.024 4.320 -0.000 0.000 0.285 138 A C -1.425 176.306 177.584 0.246 0.000 1.095 138 A CA -0.333 51.782 52.037 0.131 0.000 0.842 138 A CB 0.443 19.502 19.000 0.099 0.000 1.385 138 A HN 0.744 nan 8.150 nan 0.000 0.404 139 F N 0.741 120.706 119.950 0.026 0.000 2.252 139 F HA 0.082 4.609 4.527 -0.000 0.000 0.319 139 F C -1.421 174.399 175.800 0.032 0.000 1.019 139 F CA -0.853 57.161 58.000 0.023 0.000 0.899 139 F CB 0.446 39.458 39.000 0.019 0.000 4.004 139 F HN 0.582 nan 8.300 nan 0.000 0.185 140 K N 3.694 123.529 120.400 -0.942 0.000 2.297 140 K HA 0.512 4.832 4.320 -0.000 0.000 0.286 140 K C -1.080 175.363 176.600 -0.261 0.000 1.053 140 K CA -0.631 55.354 56.287 -0.503 0.000 0.940 140 K CB 0.952 33.118 32.500 -0.556 0.000 1.019 140 K HN 0.412 nan 8.250 nan 0.000 0.475 141 Q N 2.106 121.857 119.800 -0.082 0.000 2.274 141 Q HA 0.198 4.538 4.340 -0.000 0.000 0.268 141 Q C -0.858 175.217 176.000 0.125 0.000 1.015 141 Q CA -0.588 55.241 55.803 0.042 0.000 0.775 141 Q CB 2.084 30.917 28.738 0.158 0.000 1.256 141 Q HN 0.565 nan 8.270 nan 0.000 0.442 142 T N 0.679 115.282 114.554 0.082 0.000 2.922 142 T HA 0.419 4.769 4.350 -0.000 0.000 0.285 142 T C -0.412 174.426 174.700 0.230 0.000 1.005 142 T CA 0.063 62.239 62.100 0.126 0.000 1.061 142 T CB 0.343 69.226 68.868 0.025 0.000 1.007 142 T HN 0.486 nan 8.240 nan 0.000 0.502 143 Y N 1.601 121.887 120.300 -0.024 0.000 2.500 143 Y HA 0.506 5.056 4.550 -0.000 0.000 0.246 143 Y C 1.399 177.285 175.900 -0.023 0.000 1.146 143 Y CA -0.646 57.456 58.100 0.003 0.000 1.230 143 Y CB -0.262 38.218 38.460 0.034 0.000 1.214 143 Y HN 0.811 nan 8.280 nan 0.000 0.526 144 A N 1.599 124.454 122.820 0.059 0.000 2.589 144 A HA -0.149 4.171 4.320 -0.000 0.000 0.265 144 A C 1.396 178.967 177.584 -0.022 0.000 0.973 144 A CA 0.492 52.526 52.037 -0.004 0.000 0.902 144 A CB 0.172 19.161 19.000 -0.019 0.000 0.846 144 A HN 0.311 nan 8.150 nan 0.000 0.489 145 K N 2.078 122.435 120.400 -0.071 0.000 1.969 145 K HA -0.059 4.261 4.320 -0.000 0.000 0.220 145 K C 0.839 177.587 176.600 0.247 0.000 1.040 145 K CA 1.710 57.990 56.287 -0.011 0.000 0.981 145 K CB -0.330 32.012 32.500 -0.263 0.000 0.746 145 K HN 0.731 nan 8.250 nan 0.000 0.444 146 F N -1.011 118.886 119.950 -0.088 0.000 2.182 146 F HA 0.249 4.776 4.527 0.000 0.000 0.254 146 F C -0.065 175.703 175.800 -0.053 0.000 0.972 146 F CA -0.079 57.884 58.000 -0.062 0.000 1.182 146 F CB 0.706 39.674 39.000 -0.053 0.000 1.382 146 F HN 0.120 nan 8.300 nan 0.000 0.718 147 D N -1.341 119.168 120.400 0.181 0.000 3.369 147 D HA 0.367 5.007 4.640 -0.000 0.000 0.289 147 D C -1.809 174.412 176.300 -0.131 0.000 0.951 147 D CA 0.302 54.330 54.000 0.046 0.000 0.823 147 D CB 0.191 40.999 40.800 0.014 0.000 2.890 147 D HN 0.336 nan 8.370 nan 0.000 0.536 148 A N 1.681 124.303 122.820 -0.328 0.000 2.427 148 A HA 0.781 5.101 4.320 -0.000 0.000 0.298 148 A C -1.141 176.211 177.584 -0.387 0.000 1.036 148 A CA -0.575 51.045 52.037 -0.695 0.000 0.701 148 A CB 0.840 18.431 19.000 -2.349 0.000 1.250 148 A HN 0.485 nan 8.150 nan 0.000 0.412 149 N N 0.562 119.134 118.700 -0.212 0.000 2.751 149 N HA 0.541 5.281 4.740 -0.000 0.000 0.238 149 N C -0.812 174.693 175.510 -0.008 0.000 1.351 149 N CA 0.114 53.120 53.050 -0.073 0.000 0.751 149 N CB 1.468 39.936 38.487 -0.032 0.000 1.342 149 N HN 1.597 nan 8.380 nan 0.000 0.540 150 S N -0.477 115.255 115.700 0.055 0.000 2.427 150 S HA -0.031 4.439 4.470 -0.000 0.000 0.327 150 S C -1.549 173.128 174.600 0.129 0.000 0.663 150 S CA -1.184 57.077 58.200 0.103 0.000 1.493 150 S CB -0.858 62.389 63.200 0.078 0.000 1.809 150 S HN 1.000 nan 8.310 nan 0.000 0.415 151 H N 0.836 119.953 119.070 0.077 0.000 2.572 151 H HA 0.924 5.480 4.556 -0.000 0.000 0.359 151 H C -0.283 175.081 175.328 0.060 0.000 1.134 151 H CA -0.704 55.392 56.048 0.079 0.000 1.187 151 H CB 1.370 31.194 29.762 0.102 0.000 1.597 151 H HN 0.784 nan 8.280 nan 0.000 0.524 152 N N 0.495 119.257 118.700 0.103 0.000 3.278 152 N HA 0.058 4.798 4.740 -0.000 0.000 0.307 152 N C -0.987 174.577 175.510 0.090 0.000 1.551 152 N CA -0.631 52.457 53.050 0.063 0.000 0.794 152 N CB 2.108 40.607 38.487 0.019 0.000 1.770 152 N HN 0.834 nan 8.380 nan 0.000 0.612 153 D N -0.573 119.864 120.400 0.062 0.000 2.643 153 D HA 0.197 4.837 4.640 -0.000 0.000 0.244 153 D C -0.369 175.951 176.300 0.033 0.000 1.257 153 D CA 0.084 54.119 54.000 0.059 0.000 0.831 153 D CB 0.253 41.085 40.800 0.052 0.000 1.043 153 D HN 0.437 nan 8.370 nan 0.000 0.488 154 D N -0.915 119.495 120.400 0.017 0.000 2.766 154 D HA 0.258 4.898 4.640 -0.000 0.000 0.284 154 D C 2.159 178.461 176.300 0.002 0.000 1.050 154 D CA 0.845 54.848 54.000 0.005 0.000 0.945 154 D CB 0.181 40.985 40.800 0.006 0.000 1.272 154 D HN 0.092 nan 8.370 nan 0.000 0.482 155 A N 0.777 123.603 122.820 0.011 0.000 1.997 155 A HA -0.307 4.013 4.320 -0.000 0.000 0.226 155 A C 2.087 179.681 177.584 0.016 0.000 1.327 155 A CA 2.468 54.512 52.037 0.012 0.000 0.693 155 A CB -1.345 17.664 19.000 0.016 0.000 0.832 155 A HN 0.448 nan 8.150 nan 0.000 0.497 156 L N -2.241 118.987 121.223 0.007 0.000 2.109 156 L HA 0.073 4.413 4.340 -0.000 0.000 0.207 156 L C 2.269 179.170 176.870 0.053 0.000 1.086 156 L CA 1.094 55.939 54.840 0.008 0.000 0.760 156 L CB -0.683 41.240 42.059 -0.227 0.000 0.910 156 L HN 0.252 nan 8.230 nan 0.000 0.437 157 L N -0.398 120.821 121.223 -0.006 0.000 2.456 157 L HA -0.092 4.248 4.340 -0.000 0.000 0.224 157 L C 2.366 179.292 176.870 0.092 0.000 1.148 157 L CA 0.556 55.401 54.840 0.008 0.000 0.825 157 L CB -0.214 41.775 42.059 -0.118 0.000 0.937 157 L HN 0.239 nan 8.230 nan 0.000 0.450 158 K N 0.086 120.516 120.400 0.050 0.000 1.984 158 K HA -0.101 4.219 4.320 -0.000 0.000 0.209 158 K C 1.836 178.463 176.600 0.045 0.000 1.046 158 K CA 1.135 57.432 56.287 0.016 0.000 0.934 158 K CB -0.424 32.077 32.500 0.002 0.000 0.717 158 K HN 0.181 nan 8.250 nan 0.000 0.438 159 N N -0.065 118.671 118.700 0.061 0.000 2.037 159 N HA -0.255 4.485 4.740 -0.000 0.000 0.196 159 N C 1.800 177.460 175.510 0.251 0.000 1.034 159 N CA 1.879 54.989 53.050 0.101 0.000 0.861 159 N CB -0.427 38.138 38.487 0.131 0.000 1.039 159 N HN 0.269 nan 8.380 nan 0.000 0.427 160 Y N 1.367 121.771 120.300 0.174 0.000 2.029 160 Y HA -0.310 4.240 4.550 -0.000 0.000 0.269 160 Y C 2.380 178.424 175.900 0.240 0.000 1.201 160 Y CA 2.327 60.595 58.100 0.281 0.000 1.115 160 Y CB -1.086 37.608 38.460 0.391 0.000 0.945 160 Y HN 0.026 nan 8.280 nan 0.000 0.497 161 G N 1.163 110.095 108.800 0.219 0.000 2.574 161 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.220 161 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.220 161 G C 1.489 176.433 174.900 0.073 0.000 1.173 161 G CA 1.582 46.668 45.100 -0.023 0.000 0.772 161 G HN 0.434 nan 8.290 nan 0.000 0.585 162 L N 0.075 121.438 121.223 0.232 0.000 2.093 162 L HA 0.098 4.438 4.340 -0.000 0.000 0.208 162 L C 2.684 179.807 176.870 0.422 0.000 1.085 162 L CA 0.697 55.840 54.840 0.505 0.000 0.755 162 L CB -1.098 41.409 42.059 0.747 0.000 0.904 162 L HN 0.123 nan 8.230 nan 0.000 0.435 163 L N -1.951 119.393 121.223 0.203 0.000 2.456 163 L HA -0.192 4.148 4.340 -0.000 0.000 0.224 163 L C 2.071 179.001 176.870 0.099 0.000 1.148 163 L CA 1.256 56.132 54.840 0.060 0.000 0.825 163 L CB -1.048 40.885 42.059 -0.211 0.000 0.937 163 L HN 0.292 nan 8.230 nan 0.000 0.450 164 Y N -0.739 119.465 120.300 -0.160 0.000 2.222 164 Y HA -0.085 4.465 4.550 -0.000 0.000 0.290 164 Y C 2.673 178.424 175.900 -0.250 0.000 1.123 164 Y CA 0.592 58.374 58.100 -0.531 0.000 1.120 164 Y CB -0.685 37.368 38.460 -0.678 0.000 1.060 164 Y HN 0.044 nan 8.280 nan 0.000 0.508 165 c N 0.764 119.478 118.600 0.190 0.000 2.398 165 c HA -0.237 4.333 4.570 -0.000 0.000 0.279 165 c C 2.529 176.897 174.090 0.464 0.000 1.250 165 c CA 1.122 57.596 56.329 0.242 0.000 1.786 165 c CB -2.097 40.552 42.510 0.232 0.000 2.018 165 c HN 0.591 nan 8.230 nan 0.000 0.494 166 F N 1.623 121.760 119.950 0.311 0.000 2.722 166 F HA 0.019 4.546 4.527 0.000 0.000 0.298 166 F C 2.172 177.950 175.800 -0.036 0.000 1.175 166 F CA 0.735 58.757 58.000 0.037 0.000 1.462 166 F CB -0.832 37.814 39.000 -0.591 0.000 1.111 166 F HN 0.198 nan 8.300 nan 0.000 0.592 167 R N 0.931 121.472 120.500 0.069 0.000 2.051 167 R HA -0.030 4.309 4.340 -0.000 0.000 0.218 167 R C 2.013 178.309 176.300 -0.007 0.000 1.188 167 R CA 0.959 57.075 56.100 0.026 0.000 0.992 167 R CB -0.635 29.719 30.300 0.090 0.000 0.883 167 R HN 0.233 nan 8.270 nan 0.000 0.444 168 K N 1.135 121.593 120.400 0.095 0.000 2.555 168 K HA -0.102 4.218 4.320 -0.000 0.000 0.193 168 K C -0.408 176.238 176.600 0.077 0.000 1.032 168 K CA 1.322 57.645 56.287 0.061 0.000 1.004 168 K CB 0.018 32.519 32.500 0.002 0.000 0.804 168 K HN 0.273 nan 8.250 nan 0.000 0.496 169 D N -1.089 119.396 120.400 0.142 0.000 2.945 169 D HA 0.106 4.746 4.640 -0.000 0.000 0.366 169 D C 0.326 176.718 176.300 0.153 0.000 1.352 169 D CA -0.358 53.751 54.000 0.181 0.000 0.810 169 D CB 0.671 41.642 40.800 0.285 0.000 1.170 169 D HN -0.000 nan 8.370 nan 0.000 0.461 170 M N -0.490 119.088 119.600 -0.035 0.000 1.794 170 M HA 0.120 4.600 4.480 -0.000 0.000 0.292 170 M C 0.795 176.905 176.300 -0.316 0.000 0.966 170 M CA 0.240 55.438 55.300 -0.170 0.000 1.072 170 M CB 0.451 32.855 32.600 -0.326 0.000 2.031 170 M HN 0.019 nan 8.290 nan 0.000 0.719 171 D N 0.788 120.975 120.400 -0.354 0.000 2.315 171 D HA -0.176 4.464 4.640 -0.000 0.000 0.211 171 D C 1.347 177.450 176.300 -0.329 0.000 0.977 171 D CA 1.555 55.448 54.000 -0.178 0.000 0.894 171 D CB 0.267 41.049 40.800 -0.030 0.000 0.910 171 D HN 0.421 nan 8.370 nan 0.000 0.490 172 K N -0.811 119.337 120.400 -0.420 0.000 2.308 172 K HA 0.095 4.415 4.320 -0.000 0.000 0.197 172 K C 1.951 178.389 176.600 -0.269 0.000 1.049 172 K CA 0.418 56.273 56.287 -0.720 0.000 0.991 172 K CB 0.688 32.876 32.500 -0.519 0.000 0.836 172 K HN 0.028 nan 8.250 nan 0.000 0.500 173 V N 2.280 122.124 119.914 -0.118 0.000 3.041 173 V HA -0.139 3.981 4.120 -0.000 0.000 0.260 173 V C 1.909 177.973 176.094 -0.050 0.000 1.105 173 V CA 1.464 63.744 62.300 -0.034 0.000 1.125 173 V CB -0.507 31.303 31.823 -0.022 0.000 0.730 173 V HN 0.345 nan 8.190 nan 0.000 0.479 174 E N -0.519 119.608 120.200 -0.121 0.000 2.288 174 E HA 0.002 4.352 4.350 -0.000 0.000 0.200 174 E C 2.000 178.503 176.600 -0.162 0.000 0.880 174 E CA 1.017 57.284 56.400 -0.221 0.000 0.971 174 E CB -0.573 28.805 29.700 -0.535 0.000 0.954 174 E HN 0.430 nan 8.360 nan 0.000 0.489 175 T N 1.612 116.113 114.554 -0.089 0.000 2.737 175 T HA -0.040 4.310 4.350 -0.000 0.000 0.265 175 T C 1.390 176.175 174.700 0.142 0.000 1.038 175 T CA 1.127 63.243 62.100 0.027 0.000 1.144 175 T CB -0.286 68.578 68.868 -0.006 0.000 0.866 175 T HN 0.023 nan 8.240 nan 0.000 0.434 176 F N 0.824 120.790 119.950 0.027 0.000 2.604 176 F HA 0.262 4.789 4.527 -0.000 0.000 0.298 176 F C 1.819 177.628 175.800 0.016 0.000 1.131 176 F CA -0.432 57.583 58.000 0.025 0.000 1.457 176 F CB -0.939 38.078 39.000 0.028 0.000 1.095 176 F HN 0.141 nan 8.300 nan 0.000 0.574 177 L N -0.944 120.381 121.223 0.169 0.000 2.477 177 L HA 0.043 4.383 4.340 -0.000 0.000 0.220 177 L C 2.597 179.531 176.870 0.107 0.000 1.106 177 L CA 0.258 55.170 54.840 0.121 0.000 0.851 177 L CB -0.197 41.902 42.059 0.067 0.000 0.994 177 L HN -0.020 nan 8.230 nan 0.000 0.462 178 R N 1.006 121.554 120.500 0.080 0.000 2.092 178 R HA -0.150 4.190 4.340 -0.000 0.000 0.231 178 R C 2.174 178.521 176.300 0.078 0.000 1.119 178 R CA 1.380 57.518 56.100 0.063 0.000 0.970 178 R CB -0.193 30.144 30.300 0.062 0.000 0.864 178 R HN 0.308 nan 8.270 nan 0.000 0.440 179 I N 0.566 121.205 120.570 0.114 0.000 2.163 179 I HA -0.264 3.906 4.170 -0.000 0.000 0.243 179 I C 2.505 178.650 176.117 0.047 0.000 1.085 179 I CA 1.365 62.714 61.300 0.082 0.000 1.347 179 I CB -0.658 37.396 38.000 0.089 0.000 1.044 179 I HN 0.112 nan 8.210 nan 0.000 0.408 180 V N 1.516 121.474 119.914 0.074 0.000 2.759 180 V HA -0.225 3.894 4.120 -0.000 0.000 0.256 180 V C 2.205 178.304 176.094 0.008 0.000 1.080 180 V CA 1.995 64.338 62.300 0.072 0.000 1.101 180 V CB -0.808 31.107 31.823 0.152 0.000 0.698 180 V HN 0.740 nan 8.190 nan 0.000 0.477 181 Q N -0.414 119.411 119.800 0.041 0.000 2.392 181 Q HA 0.121 4.461 4.340 -0.000 0.000 0.203 181 Q C 1.118 177.022 176.000 -0.160 0.000 0.917 181 Q CA 0.922 56.653 55.803 -0.120 0.000 0.939 181 Q CB -0.302 28.442 28.738 0.011 0.000 1.063 181 Q HN 0.677 nan 8.270 nan 0.000 0.516 182 c N 0.688 119.245 118.600 -0.071 0.000 2.508 182 c HA 0.564 5.134 4.570 -0.000 0.000 0.330 182 c C 0.671 174.730 174.090 -0.052 0.000 1.435 182 c CA -0.729 55.563 56.329 -0.061 0.000 1.712 182 c CB -1.261 41.236 42.510 -0.021 0.000 2.741 182 c HN 0.587 nan 8.230 nan 0.000 0.562 183 R N -0.562 119.888 120.500 -0.083 0.000 2.834 183 R HA 0.059 4.399 4.340 -0.000 0.000 0.129 183 R C 1.360 177.607 176.300 -0.089 0.000 0.870 183 R CA 0.304 56.367 56.100 -0.061 0.000 1.989 183 R CB -0.058 30.224 30.300 -0.031 0.000 1.647 183 R HN 0.261 nan 8.270 nan 0.000 0.512 184 S N 0.268 115.864 115.700 -0.173 0.000 2.539 184 S HA 0.214 4.684 4.470 -0.000 0.000 0.221 184 S C 0.016 174.414 174.600 -0.336 0.000 0.987 184 S CA 0.032 58.104 58.200 -0.214 0.000 0.929 184 S CB 1.101 64.203 63.200 -0.162 0.000 0.832 184 S HN 0.248 nan 8.310 nan 0.000 0.492 185 V N -0.373 119.339 119.914 -0.337 0.000 3.165 185 V HA 0.786 4.906 4.120 -0.000 0.000 0.309 185 V C -1.668 174.335 176.094 -0.152 0.000 1.267 185 V CA -1.645 60.499 62.300 -0.260 0.000 1.067 185 V CB 1.695 33.340 31.823 -0.296 0.000 1.082 185 V HN 0.158 nan 8.190 nan 0.000 0.451 186 E N 1.005 121.143 120.200 -0.104 0.000 2.156 186 E HA 0.742 5.092 4.350 -0.000 0.000 0.279 186 E C 0.310 176.877 176.600 -0.054 0.000 0.965 186 E CA 0.168 56.528 56.400 -0.066 0.000 0.789 186 E CB 0.858 30.530 29.700 -0.047 0.000 1.098 186 E HN 2.114 nan 8.360 nan 0.000 0.397 187 G N 2.378 111.152 108.800 -0.043 0.000 2.804 187 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.230 187 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.230 187 G C 0.093 174.975 174.900 -0.030 0.000 1.386 187 G CA -0.453 44.628 45.100 -0.030 0.000 0.875 187 G HN 1.412 nan 8.290 nan 0.000 0.557 188 S N -2.230 113.460 115.700 -0.017 0.000 3.697 188 S HA -0.174 4.296 4.470 -0.000 0.000 0.388 188 S C 0.829 175.427 174.600 -0.004 0.000 0.941 188 S CA 1.597 59.792 58.200 -0.009 0.000 1.247 188 S CB -1.749 61.447 63.200 -0.006 0.000 0.904 188 S HN 1.843 nan 8.310 nan 0.000 0.518 189 c N -1.303 117.295 118.600 -0.003 0.000 3.404 189 c HA 0.587 5.157 4.570 -0.000 0.000 0.115 189 c C 1.693 175.784 174.090 0.001 0.000 2.694 189 c CA 0.133 56.465 56.329 0.005 0.000 0.824 189 c CB -0.343 42.171 42.510 0.006 0.000 1.534 189 c HN 0.860 nan 8.230 nan 0.000 0.643 190 G N 0.000 108.799 108.800 -0.002 0.000 5.446 190 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 190 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 190 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 190 G HN 0.000 nan 8.290 nan 0.000 0.925