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 3hn6_1_B DATA FIRST_RESID -2 DATA SEQUENCE PGSMRLIIRP TYEDISKWAA NHVAQKINEF SPTKENPFIL GLPTGSSPIG DATA SEQUENCE MYKNLIELNK NKKISFQNVI TFNMDEYIGI EENHPESYHS FMWNNFFSHI DATA SEQUENCE DIKKENINIL NGNASNLKKE CEEYEKKIKS FGGIMLFVGG IGPDGHIAFN DATA SEQUENCE EPGSSLTSRT RIKTLTQDTI IANSRFFEGD VNKVPKNALT VGIGTIMDSQ DATA SEQUENCE EVLIIVNGHN KARALKHAIE KGVNHMWTIS ALQLHKNAII VSDKNATYEL DATA SEQUENCE KVGTVEYFND IERKNFNNDL 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 0.000 177.326 177.300 0.043 0.000 1.155 -2 P CA 0.000 63.129 63.100 0.049 0.000 0.800 -2 P CB 0.000 31.727 31.700 0.045 0.000 0.726 -1 G N 0.536 109.371 108.800 0.059 0.000 2.173 -1 G HA2 0.292 4.243 3.960 -0.016 0.000 0.142 -1 G HA3 0.292 4.243 3.960 -0.016 0.000 0.142 -1 G C -0.072 174.872 174.900 0.074 0.000 1.019 -1 G CA 0.388 45.523 45.100 0.058 0.000 0.699 -1 G HN 1.162 nan 8.290 nan 0.000 0.495 0 S N -0.968 114.790 115.700 0.096 0.000 2.611 0 S HA 0.722 5.183 4.470 -0.016 0.000 0.268 0 S C -0.093 174.599 174.600 0.154 0.000 1.156 0 S CA -0.135 58.144 58.200 0.131 0.000 0.817 0 S CB 1.336 64.629 63.200 0.155 0.000 1.122 0 S HN 1.177 nan 8.310 nan 0.000 0.466 1 M N 1.314 121.019 119.600 0.175 0.000 2.252 1 M HA 0.208 4.679 4.480 -0.016 0.000 0.329 1 M C -0.470 175.919 176.300 0.149 0.000 1.101 1 M CA 0.565 55.945 55.300 0.132 0.000 1.117 1 M CB 0.051 32.706 32.600 0.092 0.000 1.563 1 M HN 0.764 nan 8.290 nan 0.000 0.445 2 R N 3.650 124.161 120.500 0.017 0.000 2.562 2 R HA 0.615 4.946 4.340 -0.016 0.000 0.298 2 R C -1.437 174.716 176.300 -0.246 0.000 0.961 2 R CA -0.884 55.203 56.100 -0.022 0.000 0.881 2 R CB 1.748 32.053 30.300 0.008 0.000 1.159 2 R HN 0.616 nan 8.270 nan 0.000 0.450 3 L N 4.599 125.619 121.223 -0.339 0.000 2.342 3 L HA 0.467 4.798 4.340 -0.016 0.000 0.276 3 L C -1.305 175.390 176.870 -0.292 0.000 0.997 3 L CA -0.471 54.100 54.840 -0.449 0.000 0.838 3 L CB 1.400 42.976 42.059 -0.804 0.000 1.224 3 L HN 0.505 nan 8.230 nan 0.000 0.416 4 I N 6.680 127.010 120.570 -0.400 0.000 2.330 4 I HA 0.367 4.527 4.170 -0.016 0.000 0.289 4 I C -0.209 175.668 176.117 -0.400 0.000 1.001 4 I CA -0.354 60.648 61.300 -0.496 0.000 1.193 4 I CB 1.159 38.531 38.000 -1.047 0.000 1.345 4 I HN 0.535 nan 8.210 nan 0.000 0.461 5 I N 6.763 127.175 120.570 -0.263 0.000 2.362 5 I HA 0.428 4.589 4.170 -0.016 0.000 0.289 5 I C 0.183 176.206 176.117 -0.156 0.000 0.994 5 I CA -0.505 60.688 61.300 -0.177 0.000 1.158 5 I CB 1.080 39.023 38.000 -0.095 0.000 1.315 5 I HN 0.383 nan 8.210 nan 0.000 0.451 6 R N 5.972 126.388 120.500 -0.140 0.000 2.854 6 R HA 0.443 4.773 4.340 -0.016 0.000 0.271 6 R C -2.096 174.174 176.300 -0.051 0.000 0.994 6 R CA -2.203 53.843 56.100 -0.090 0.000 0.945 6 R CB 1.145 31.389 30.300 -0.094 0.000 1.194 6 R HN 0.154 nan 8.270 nan 0.000 0.476 7 P HA -0.124 nan 4.420 nan 0.000 0.215 7 P C 0.395 177.689 177.300 -0.009 0.000 1.157 7 P CA 1.724 64.819 63.100 -0.008 0.000 0.868 7 P CB 0.265 31.967 31.700 0.003 0.000 0.788 8 T N -6.352 108.198 114.554 -0.006 0.000 2.907 8 T HA 0.269 4.610 4.350 -0.016 0.000 0.290 8 T C 0.466 175.184 174.700 0.030 0.000 1.066 8 T CA -0.726 61.385 62.100 0.018 0.000 1.012 8 T CB 0.602 69.488 68.868 0.030 0.000 1.184 8 T HN -0.099 nan 8.240 nan 0.000 0.522 9 Y N 1.317 121.590 120.300 -0.044 0.000 2.151 9 Y HA -0.138 4.403 4.550 -0.015 0.000 0.284 9 Y C 2.135 178.022 175.900 -0.021 0.000 1.166 9 Y CA 2.265 60.341 58.100 -0.040 0.000 1.163 9 Y CB -0.396 38.040 38.460 -0.040 0.000 0.974 9 Y HN 0.793 nan 8.280 nan 0.000 0.511 10 E N 0.247 120.392 120.200 -0.090 0.000 2.072 10 E HA -0.167 4.173 4.350 -0.016 0.000 0.191 10 E C 1.899 178.418 176.600 -0.134 0.000 0.985 10 E CA 1.522 57.837 56.400 -0.141 0.000 0.801 10 E CB -0.371 29.323 29.700 -0.010 0.000 0.750 10 E HN 0.529 nan 8.360 nan 0.000 0.452 11 D N 0.455 120.814 120.400 -0.069 0.000 2.117 11 D HA -0.141 4.490 4.640 -0.016 0.000 0.197 11 D C 2.139 178.425 176.300 -0.024 0.000 0.987 11 D CA 1.276 55.261 54.000 -0.026 0.000 0.829 11 D CB -0.315 40.481 40.800 -0.006 0.000 0.961 11 D HN 0.379 nan 8.370 nan 0.000 0.460 12 I N -0.779 119.734 120.570 -0.095 0.000 2.394 12 I HA -0.151 4.009 4.170 -0.016 0.000 0.251 12 I C 2.046 178.111 176.117 -0.088 0.000 1.136 12 I CA 0.942 62.193 61.300 -0.083 0.000 1.425 12 I CB -0.316 37.609 38.000 -0.127 0.000 1.079 12 I HN -0.246 nan 8.210 nan 0.000 0.425 13 S N 1.250 116.791 115.700 -0.265 0.000 2.382 13 S HA -0.190 4.271 4.470 -0.016 0.000 0.228 13 S C 2.008 176.545 174.600 -0.105 0.000 1.027 13 S CA 1.796 59.831 58.200 -0.274 0.000 0.991 13 S CB -0.347 62.577 63.200 -0.460 0.000 0.823 13 S HN 0.516 nan 8.310 nan 0.000 0.469 14 K N -0.326 120.041 120.400 -0.055 0.000 2.062 14 K HA -0.131 4.180 4.320 -0.016 0.000 0.205 14 K C 1.979 178.606 176.600 0.045 0.000 1.051 14 K CA 1.055 57.338 56.287 -0.006 0.000 0.941 14 K CB -0.246 32.257 32.500 0.004 0.000 0.719 14 K HN 0.457 nan 8.250 nan 0.000 0.440 15 W N 1.238 122.495 121.300 -0.072 0.000 2.355 15 W HA -0.214 4.437 4.660 -0.016 0.000 0.309 15 W C 2.021 178.529 176.519 -0.018 0.000 1.206 15 W CA 2.464 59.784 57.345 -0.041 0.000 1.284 15 W CB -0.266 29.160 29.460 -0.057 0.000 1.145 15 W HN 0.214 nan 8.180 nan 0.000 0.502 16 A N 0.409 123.403 122.820 0.289 0.000 1.877 16 A HA -0.098 4.213 4.320 -0.016 0.000 0.216 16 A C 2.049 179.649 177.584 0.026 0.000 1.186 16 A CA 2.556 54.700 52.037 0.179 0.000 0.620 16 A CB -1.586 17.472 19.000 0.096 0.000 0.822 16 A HN 0.377 nan 8.150 nan 0.000 0.443 17 A N 0.288 123.097 122.820 -0.018 0.000 1.908 17 A HA -0.223 4.088 4.320 -0.016 0.000 0.218 17 A C 1.909 179.459 177.584 -0.057 0.000 1.181 17 A CA 1.978 54.002 52.037 -0.022 0.000 0.627 17 A CB -0.705 18.289 19.000 -0.011 0.000 0.818 17 A HN 0.549 nan 8.150 nan 0.000 0.445 18 N N -0.905 117.725 118.700 -0.117 0.000 2.120 18 N HA -0.166 4.565 4.740 -0.016 0.000 0.188 18 N C 1.602 176.954 175.510 -0.264 0.000 1.024 18 N CA 1.768 54.702 53.050 -0.193 0.000 0.852 18 N CB -0.690 37.643 38.487 -0.256 0.000 1.003 18 N HN 0.803 nan 8.380 nan 0.000 0.424 19 H N 0.302 119.117 119.070 -0.426 0.000 2.389 19 H HA 0.064 4.611 4.556 -0.016 0.000 0.299 19 H C 1.820 177.021 175.328 -0.211 0.000 1.081 19 H CA 1.234 57.025 56.048 -0.429 0.000 1.345 19 H CB -0.030 29.393 29.762 -0.565 0.000 1.393 19 H HN -0.080 nan 8.280 nan 0.000 0.520 20 V N 0.498 120.354 119.914 -0.097 0.000 2.358 20 V HA -0.234 3.876 4.120 -0.016 0.000 0.246 20 V C 2.683 178.636 176.094 -0.235 0.000 1.047 20 V CA 1.578 63.816 62.300 -0.103 0.000 1.035 20 V CB -1.143 30.688 31.823 0.013 0.000 0.658 20 V HN 0.682 nan 8.190 nan 0.000 0.452 21 A N -0.627 122.074 122.820 -0.198 0.000 1.902 21 A HA -0.322 3.988 4.320 -0.016 0.000 0.217 21 A C 2.270 179.695 177.584 -0.266 0.000 1.181 21 A CA 2.211 54.110 52.037 -0.230 0.000 0.623 21 A CB -0.599 18.310 19.000 -0.152 0.000 0.818 21 A HN 0.612 nan 8.150 nan 0.000 0.443 22 Q N -0.787 118.849 119.800 -0.274 0.000 2.084 22 Q HA -0.238 4.092 4.340 -0.016 0.000 0.202 22 Q C 1.780 177.626 176.000 -0.257 0.000 0.978 22 Q CA 1.717 57.364 55.803 -0.261 0.000 0.844 22 Q CB -0.082 28.473 28.738 -0.305 0.000 0.898 22 Q HN 0.377 nan 8.270 nan 0.000 0.426 23 K N 0.623 120.826 120.400 -0.328 0.000 2.057 23 K HA -0.079 4.232 4.320 -0.016 0.000 0.207 23 K C 2.037 178.509 176.600 -0.214 0.000 1.049 23 K CA 1.136 57.297 56.287 -0.210 0.000 0.931 23 K CB -0.460 31.955 32.500 -0.142 0.000 0.714 23 K HN 0.363 nan 8.250 nan 0.000 0.440 24 I N 1.428 121.665 120.570 -0.556 0.000 2.252 24 I HA -0.272 3.888 4.170 -0.016 0.000 0.245 24 I C 1.797 177.782 176.117 -0.221 0.000 1.102 24 I CA 0.972 61.878 61.300 -0.657 0.000 1.385 24 I CB -0.321 37.169 38.000 -0.851 0.000 1.064 24 I HN 0.133 nan 8.210 nan 0.000 0.414 25 N N 0.880 119.451 118.700 -0.215 0.000 2.120 25 N HA -0.187 4.543 4.740 -0.016 0.000 0.188 25 N C 1.775 177.245 175.510 -0.067 0.000 1.024 25 N CA 1.343 54.312 53.050 -0.134 0.000 0.852 25 N CB -0.240 38.161 38.487 -0.144 0.000 1.003 25 N HN 0.407 nan 8.380 nan 0.000 0.424 26 E N -0.505 119.669 120.200 -0.044 0.000 2.153 26 E HA -0.123 4.218 4.350 -0.016 0.000 0.194 26 E C 1.506 178.147 176.600 0.068 0.000 0.988 26 E CA 0.543 56.944 56.400 0.003 0.000 0.811 26 E CB -0.130 29.576 29.700 0.010 0.000 0.746 26 E HN 0.271 nan 8.360 nan 0.000 0.466 27 F N 0.966 120.917 119.950 0.002 0.000 2.146 27 F HA -0.057 4.461 4.527 -0.015 0.000 0.298 27 F C 0.987 176.810 175.800 0.039 0.000 1.096 27 F CA 1.343 59.390 58.000 0.079 0.000 1.275 27 F CB 0.211 39.372 39.000 0.268 0.000 1.008 27 F HN -0.181 nan 8.300 nan 0.000 0.480 28 S N 0.878 116.586 115.700 0.014 0.000 3.766 28 S HA -0.108 4.353 4.470 -0.016 0.000 0.416 28 S C -2.206 172.346 174.600 -0.078 0.000 0.902 28 S CA 0.015 58.168 58.200 -0.078 0.000 1.283 28 S CB -1.627 61.492 63.200 -0.134 0.000 0.891 28 S HN 0.366 nan 8.310 nan 0.000 0.556 29 P HA 0.323 nan 4.420 nan 0.000 0.269 29 P C 0.263 177.598 177.300 0.059 0.000 1.217 29 P CA 0.321 63.552 63.100 0.218 0.000 0.783 29 P CB 0.663 32.543 31.700 0.300 0.000 0.898 30 T N -4.485 110.109 114.554 0.066 0.000 2.838 30 T HA 0.597 4.938 4.350 -0.016 0.000 0.292 30 T C 1.327 176.057 174.700 0.051 0.000 1.113 30 T CA -0.196 61.922 62.100 0.030 0.000 1.008 30 T CB 0.777 69.646 68.868 0.001 0.000 1.259 30 T HN 0.276 nan 8.240 nan 0.000 0.520 31 K N 0.388 120.809 120.400 0.034 0.000 2.127 31 K HA -0.173 4.137 4.320 -0.016 0.000 0.208 31 K C 1.855 178.490 176.600 0.057 0.000 1.047 31 K CA 2.624 58.934 56.287 0.039 0.000 0.927 31 K CB -1.408 31.109 32.500 0.029 0.000 0.716 31 K HN 0.839 nan 8.250 nan 0.000 0.450 32 E N -0.084 120.148 120.200 0.054 0.000 2.122 32 E HA 0.057 4.398 4.350 -0.016 0.000 0.190 32 E C 0.060 176.717 176.600 0.096 0.000 0.977 32 E CA 1.006 57.446 56.400 0.066 0.000 0.820 32 E CB 0.263 29.989 29.700 0.044 0.000 0.770 32 E HN 0.735 nan 8.360 nan 0.000 0.462 33 N N 1.379 120.141 118.700 0.103 0.000 2.841 33 N HA 0.195 4.926 4.740 -0.016 0.000 0.257 33 N C -2.737 172.941 175.510 0.280 0.000 1.396 33 N CA -1.204 51.952 53.050 0.176 0.000 0.823 33 N CB 1.727 40.291 38.487 0.129 0.000 1.162 33 N HN 0.023 nan 8.380 nan 0.000 0.503 34 P HA 0.147 nan 4.420 nan 0.000 0.278 34 P C -0.884 176.537 177.300 0.203 0.000 1.266 34 P CA -0.428 62.788 63.100 0.193 0.000 0.807 34 P CB 1.056 32.771 31.700 0.025 0.000 1.094 35 F N 1.377 121.332 119.950 0.008 0.000 2.394 35 F HA 0.372 4.889 4.527 -0.016 0.000 0.340 35 F C -0.104 175.592 175.800 -0.174 0.000 1.105 35 F CA -0.654 57.222 58.000 -0.208 0.000 1.124 35 F CB 0.526 39.449 39.000 -0.129 0.000 1.145 35 F HN 0.036 nan 8.300 nan 0.000 0.505 36 I N 7.783 127.994 120.570 -0.598 0.000 2.330 36 I HA 0.311 4.472 4.170 -0.016 0.000 0.289 36 I C -0.999 174.994 176.117 -0.206 0.000 1.001 36 I CA -0.804 60.328 61.300 -0.281 0.000 1.193 36 I CB 0.920 38.767 38.000 -0.254 0.000 1.345 36 I HN 0.453 nan 8.210 nan 0.000 0.461 37 L N 6.086 127.351 121.223 0.070 0.000 2.356 37 L HA 0.815 5.145 4.340 -0.016 0.000 0.277 37 L C 0.064 176.918 176.870 -0.027 0.000 0.996 37 L CA 0.015 54.941 54.840 0.144 0.000 0.822 37 L CB 1.864 44.143 42.059 0.366 0.000 1.256 37 L HN 0.631 nan 8.230 nan 0.000 0.413 38 G N 5.686 114.278 108.800 -0.347 0.000 2.356 38 G HA2 0.638 4.589 3.960 -0.016 0.000 0.322 38 G HA3 0.638 4.589 3.960 -0.016 0.000 0.322 38 G C -1.263 173.450 174.900 -0.311 0.000 1.125 38 G CA -0.476 44.072 45.100 -0.920 0.000 0.885 38 G HN 0.592 nan 8.290 nan 0.000 0.467 39 L N 3.023 124.250 121.223 0.007 0.000 2.371 39 L HA 0.583 4.914 4.340 -0.016 0.000 0.262 39 L C -2.247 174.768 176.870 0.242 0.000 1.006 39 L CA -2.088 52.863 54.840 0.185 0.000 0.818 39 L CB 3.416 45.602 42.059 0.211 0.000 1.354 39 L HN 0.375 nan 8.230 nan 0.000 0.415 40 P HA 0.377 nan 4.420 nan 0.000 0.287 40 P C -0.962 176.296 177.300 -0.070 0.000 1.292 40 P CA -0.385 62.731 63.100 0.028 0.000 0.879 40 P CB 2.010 33.692 31.700 -0.031 0.000 1.214 41 T N -3.146 111.186 114.554 -0.372 0.000 2.855 41 T HA 0.741 5.082 4.350 -0.016 0.000 0.275 41 T C 0.483 174.765 174.700 -0.696 0.000 1.022 41 T CA -0.017 61.576 62.100 -0.844 0.000 0.977 41 T CB 0.103 67.979 68.868 -1.653 0.000 1.559 41 T HN 0.842 nan 8.240 nan 0.000 0.600 42 G N -0.150 108.079 108.800 -0.951 0.000 2.661 42 G HA2 -0.018 3.932 3.960 -0.016 0.000 0.685 42 G HA3 -0.018 3.932 3.960 -0.016 0.000 0.685 42 G C 0.718 175.596 174.900 -0.035 0.000 1.298 42 G CA 0.600 45.470 45.100 -0.383 0.000 0.855 42 G HN 1.772 nan 8.290 nan 0.000 0.560 43 S N -0.734 115.002 115.700 0.060 0.000 2.402 43 S HA -0.044 4.417 4.470 -0.016 0.000 0.229 43 S C 2.487 177.135 174.600 0.081 0.000 1.021 43 S CA 2.292 60.554 58.200 0.104 0.000 0.974 43 S CB -0.392 62.836 63.200 0.046 0.000 0.800 43 S HN 1.469 nan 8.310 nan 0.000 0.484 44 S N 3.187 118.912 115.700 0.042 0.000 2.368 44 S HA -0.048 4.413 4.470 -0.016 0.000 0.226 44 S C -0.595 174.073 174.600 0.113 0.000 1.044 44 S CA 1.811 60.071 58.200 0.100 0.000 1.062 44 S CB -1.190 62.021 63.200 0.018 0.000 0.931 44 S HN 0.694 nan 8.310 nan 0.000 0.440 45 P HA 0.194 nan 4.420 nan 0.000 0.249 45 P C 1.120 178.225 177.300 -0.324 0.000 1.229 45 P CA 0.358 63.267 63.100 -0.318 0.000 0.788 45 P CB -0.165 31.187 31.700 -0.580 0.000 1.072 46 I N 0.627 121.238 120.570 0.067 0.000 2.127 46 I HA -0.204 3.956 4.170 -0.016 0.000 0.241 46 I C 2.676 178.855 176.117 0.104 0.000 1.075 46 I CA 1.982 63.390 61.300 0.179 0.000 1.334 46 I CB -1.271 36.863 38.000 0.224 0.000 1.040 46 I HN 0.019 nan 8.210 nan 0.000 0.405 47 G N 0.441 109.312 108.800 0.119 0.000 2.476 47 G HA2 -0.344 3.607 3.960 -0.016 0.000 0.218 47 G HA3 -0.344 3.607 3.960 -0.016 0.000 0.218 47 G C 1.743 176.580 174.900 -0.105 0.000 1.164 47 G CA 1.000 46.083 45.100 -0.029 0.000 0.768 47 G HN 0.334 nan 8.290 nan 0.000 0.560 48 M N -0.871 118.608 119.600 -0.201 0.000 2.108 48 M HA -0.105 4.366 4.480 -0.016 0.000 0.261 48 M C 2.416 178.620 176.300 -0.160 0.000 1.066 48 M CA 1.496 56.665 55.300 -0.218 0.000 1.107 48 M CB -0.228 32.176 32.600 -0.327 0.000 1.356 48 M HN 0.287 nan 8.290 nan 0.000 0.406 49 Y N 0.902 121.090 120.300 -0.187 0.000 2.128 49 Y HA -0.217 4.323 4.550 -0.016 0.000 0.284 49 Y C 2.423 178.321 175.900 -0.003 0.000 1.154 49 Y CA 1.568 59.508 58.100 -0.266 0.000 1.149 49 Y CB -0.946 37.321 38.460 -0.322 0.000 0.976 49 Y HN 0.252 nan 8.280 nan 0.000 0.505 50 K N -0.184 120.304 120.400 0.147 0.000 2.063 50 K HA -0.189 4.121 4.320 -0.016 0.000 0.208 50 K C 1.761 178.413 176.600 0.087 0.000 1.048 50 K CA 1.485 57.829 56.287 0.094 0.000 0.928 50 K CB -0.188 32.342 32.500 0.049 0.000 0.713 50 K HN 0.271 nan 8.250 nan 0.000 0.442 51 N N 0.876 119.614 118.700 0.063 0.000 2.244 51 N HA -0.097 4.634 4.740 -0.016 0.000 0.183 51 N C 1.773 177.347 175.510 0.108 0.000 1.016 51 N CA 0.908 53.990 53.050 0.054 0.000 0.866 51 N CB -0.095 38.398 38.487 0.010 0.000 0.980 51 N HN 0.144 nan 8.380 nan 0.000 0.430 52 L N 0.423 121.758 121.223 0.186 0.000 2.109 52 L HA 0.002 4.333 4.340 -0.016 0.000 0.207 52 L C 2.060 179.134 176.870 0.340 0.000 1.086 52 L CA 0.553 55.586 54.840 0.321 0.000 0.760 52 L CB -0.240 42.128 42.059 0.516 0.000 0.910 52 L HN 0.075 nan 8.230 nan 0.000 0.437 53 I N -0.119 120.625 120.570 0.289 0.000 2.163 53 I HA -0.305 3.856 4.170 -0.016 0.000 0.243 53 I C 2.605 178.789 176.117 0.111 0.000 1.085 53 I CA 1.313 62.711 61.300 0.164 0.000 1.347 53 I CB -0.161 37.905 38.000 0.110 0.000 1.044 53 I HN 0.265 nan 8.210 nan 0.000 0.408 54 E N 1.485 121.740 120.200 0.091 0.000 2.031 54 E HA -0.211 4.130 4.350 -0.016 0.000 0.193 54 E C 2.142 178.779 176.600 0.061 0.000 0.994 54 E CA 1.534 57.969 56.400 0.058 0.000 0.800 54 E CB -0.355 29.369 29.700 0.040 0.000 0.752 54 E HN 0.378 nan 8.360 nan 0.000 0.447 55 L N 0.962 122.230 121.223 0.076 0.000 2.127 55 L HA -0.202 4.129 4.340 -0.016 0.000 0.211 55 L C 2.594 179.503 176.870 0.065 0.000 1.089 55 L CA 1.612 56.486 54.840 0.056 0.000 0.757 55 L CB -0.600 41.490 42.059 0.051 0.000 0.899 55 L HN 0.344 nan 8.230 nan 0.000 0.434 56 N N 0.202 118.975 118.700 0.122 0.000 2.142 56 N HA -0.193 4.538 4.740 -0.016 0.000 0.186 56 N C 1.830 177.383 175.510 0.072 0.000 1.023 56 N CA 1.004 54.131 53.050 0.128 0.000 0.852 56 N CB 0.148 38.773 38.487 0.230 0.000 0.998 56 N HN 0.338 nan 8.380 nan 0.000 0.424 57 K N 0.427 120.864 120.400 0.062 0.000 2.057 57 K HA -0.057 4.254 4.320 -0.016 0.000 0.207 57 K C 0.811 177.426 176.600 0.026 0.000 1.049 57 K CA 1.119 57.430 56.287 0.040 0.000 0.931 57 K CB -0.076 32.444 32.500 0.035 0.000 0.714 57 K HN 0.249 nan 8.250 nan 0.000 0.440 58 N N 1.400 120.114 118.700 0.023 0.000 2.421 58 N HA -0.022 4.709 4.740 -0.016 0.000 0.201 58 N C -0.572 174.940 175.510 0.003 0.000 1.198 58 N CA 0.352 53.409 53.050 0.011 0.000 0.838 58 N CB 0.333 38.824 38.487 0.007 0.000 1.011 58 N HN 0.056 nan 8.380 nan 0.000 0.463 59 K N -1.149 119.254 120.400 0.006 0.000 2.975 59 K HA -0.247 4.064 4.320 -0.016 0.000 0.257 59 K C 1.017 177.603 176.600 -0.023 0.000 1.005 59 K CA 1.197 57.480 56.287 -0.007 0.000 0.738 59 K CB -2.187 30.307 32.500 -0.009 0.000 1.236 59 K HN 0.585 nan 8.250 nan 0.000 0.483 60 K N 0.510 120.896 120.400 -0.024 0.000 2.400 60 K HA 0.239 4.550 4.320 -0.016 0.000 0.194 60 K C 0.917 177.470 176.600 -0.078 0.000 1.033 60 K CA 1.109 57.370 56.287 -0.044 0.000 1.021 60 K CB 0.518 32.996 32.500 -0.036 0.000 0.808 60 K HN 0.429 nan 8.250 nan 0.000 0.505 61 I N -0.719 119.801 120.570 -0.082 0.000 2.743 61 I HA 0.325 4.486 4.170 -0.016 0.000 0.292 61 I C -1.836 174.178 176.117 -0.171 0.000 1.343 61 I CA -0.752 60.443 61.300 -0.175 0.000 1.038 61 I CB 2.332 40.194 38.000 -0.230 0.000 1.311 61 I HN 0.055 nan 8.210 nan 0.000 0.426 62 S N 4.868 120.419 115.700 -0.250 0.000 2.500 62 S HA 0.586 5.046 4.470 -0.016 0.000 0.301 62 S C -0.407 174.001 174.600 -0.319 0.000 1.092 62 S CA -0.402 57.699 58.200 -0.164 0.000 1.030 62 S CB 1.064 64.215 63.200 -0.082 0.000 1.031 62 S HN 0.480 nan 8.310 nan 0.000 0.483 63 F N 2.489 122.407 119.950 -0.054 0.000 2.645 63 F HA 0.290 4.807 4.527 -0.015 0.000 0.300 63 F C 2.251 178.014 175.800 -0.063 0.000 1.115 63 F CA -0.333 57.632 58.000 -0.059 0.000 1.355 63 F CB 0.360 39.304 39.000 -0.092 0.000 1.026 63 F HN 0.539 nan 8.300 nan 0.000 0.536 64 Q N 0.456 120.289 119.800 0.055 0.000 2.124 64 Q HA -0.098 4.233 4.340 -0.016 0.000 0.202 64 Q C 0.607 176.617 176.000 0.017 0.000 0.977 64 Q CA 1.167 56.987 55.803 0.027 0.000 0.850 64 Q CB -0.128 28.615 28.738 0.008 0.000 0.901 64 Q HN 0.388 nan 8.270 nan 0.000 0.429 65 N N 0.038 118.750 118.700 0.019 0.000 2.535 65 N HA 0.145 4.876 4.740 -0.016 0.000 0.294 65 N C -1.050 174.495 175.510 0.058 0.000 1.408 65 N CA 0.055 53.123 53.050 0.030 0.000 0.927 65 N CB 1.590 40.102 38.487 0.042 0.000 1.276 65 N HN -0.109 nan 8.380 nan 0.000 0.505 66 V N 1.677 121.629 119.914 0.063 0.000 2.417 66 V HA 0.472 4.582 4.120 -0.016 0.000 0.291 66 V C 0.293 176.400 176.094 0.023 0.000 1.024 66 V CA -0.634 61.739 62.300 0.123 0.000 0.861 66 V CB 2.116 34.079 31.823 0.234 0.000 0.985 66 V HN 0.106 nan 8.190 nan 0.000 0.436 67 I N 4.633 125.168 120.570 -0.058 0.000 2.359 67 I HA 0.463 4.624 4.170 -0.016 0.000 0.294 67 I C 0.429 176.460 176.117 -0.144 0.000 0.987 67 I CA -0.133 61.026 61.300 -0.235 0.000 1.225 67 I CB 2.127 39.814 38.000 -0.523 0.000 1.366 67 I HN 0.731 nan 8.210 nan 0.000 0.466 68 T N 2.741 117.157 114.554 -0.231 0.000 2.855 68 T HA 0.655 4.996 4.350 -0.016 0.000 0.281 68 T C -0.747 173.758 174.700 -0.324 0.000 1.007 68 T CA -0.579 61.460 62.100 -0.102 0.000 1.009 68 T CB 1.173 70.084 68.868 0.072 0.000 0.983 68 T HN 0.154 nan 8.240 nan 0.000 0.455 69 F N 1.738 121.652 119.950 -0.060 0.000 2.493 69 F HA 0.467 4.985 4.527 -0.016 0.000 0.329 69 F C 0.697 176.555 175.800 0.097 0.000 1.126 69 F CA -1.058 56.944 58.000 0.003 0.000 0.937 69 F CB 1.914 40.822 39.000 -0.153 0.000 1.146 69 F HN 0.560 nan 8.300 nan 0.000 0.442 70 N N 3.048 122.002 118.700 0.424 0.000 2.508 70 N HA 0.300 5.030 4.740 -0.016 0.000 0.285 70 N C 0.920 176.709 175.510 0.464 0.000 1.144 70 N CA -0.324 52.947 53.050 0.367 0.000 0.978 70 N CB 1.562 40.204 38.487 0.258 0.000 1.180 70 N HN 0.717 nan 8.380 nan 0.000 0.484 71 M N 0.326 120.159 119.600 0.389 0.000 2.117 71 M HA -0.177 4.294 4.480 -0.016 0.000 0.262 71 M C -0.344 176.106 176.300 0.251 0.000 1.065 71 M CA 1.741 57.255 55.300 0.357 0.000 1.114 71 M CB -0.103 32.619 32.600 0.204 0.000 1.361 71 M HN 0.617 nan 8.290 nan 0.000 0.408 72 D N -2.449 118.086 120.400 0.226 0.000 2.692 72 D HA 0.530 5.161 4.640 -0.016 0.000 0.290 72 D C -1.090 175.352 176.300 0.237 0.000 1.281 72 D CA -0.842 53.299 54.000 0.235 0.000 0.804 72 D CB 1.051 42.104 40.800 0.422 0.000 1.331 72 D HN -0.071 nan 8.370 nan 0.000 0.432 73 E N -1.297 118.946 120.200 0.071 0.000 2.388 73 E HA 0.389 4.730 4.350 -0.016 0.000 0.280 73 E C -1.821 174.629 176.600 -0.250 0.000 1.019 73 E CA -0.617 55.709 56.400 -0.123 0.000 0.806 73 E CB 0.971 30.713 29.700 0.070 0.000 1.246 73 E HN 0.458 nan 8.360 nan 0.000 0.443 74 Y N 1.670 121.797 120.300 -0.289 0.000 2.379 74 Y HA 0.296 4.837 4.550 -0.015 0.000 0.337 74 Y C 0.684 176.481 175.900 -0.171 0.000 1.238 74 Y CA -0.225 57.705 58.100 -0.283 0.000 1.405 74 Y CB 0.631 38.928 38.460 -0.273 0.000 1.310 74 Y HN 0.367 nan 8.280 nan 0.000 0.569 75 I N 1.689 122.258 120.570 -0.001 0.000 2.371 75 I HA 0.227 4.387 4.170 -0.016 0.000 0.290 75 I C 0.794 176.887 176.117 -0.040 0.000 1.028 75 I CA 0.317 61.599 61.300 -0.030 0.000 1.345 75 I CB 0.832 38.795 38.000 -0.062 0.000 1.407 75 I HN 0.949 nan 8.210 nan 0.000 0.501 76 G N 5.806 114.591 108.800 -0.025 0.000 2.149 76 G HA2 -0.249 3.702 3.960 -0.016 0.000 0.235 76 G HA3 -0.249 3.702 3.960 -0.016 0.000 0.235 76 G C -0.236 174.645 174.900 -0.032 0.000 1.018 76 G CA -0.343 44.736 45.100 -0.035 0.000 0.728 76 G HN 0.551 nan 8.290 nan 0.000 0.508 77 I N 0.742 121.311 120.570 -0.002 0.000 2.404 77 I HA 0.661 4.821 4.170 -0.016 0.000 0.293 77 I C 0.737 176.890 176.117 0.061 0.000 0.992 77 I CA -0.234 61.083 61.300 0.027 0.000 1.149 77 I CB 1.074 39.094 38.000 0.033 0.000 1.315 77 I HN 0.365 nan 8.210 nan 0.000 0.446 78 E N 5.331 125.590 120.200 0.098 0.000 2.465 78 E HA -0.006 4.335 4.350 -0.016 0.000 0.260 78 E C 0.686 177.333 176.600 0.078 0.000 0.980 78 E CA -0.005 56.440 56.400 0.074 0.000 0.927 78 E CB 0.147 29.904 29.700 0.095 0.000 0.934 78 E HN 0.832 nan 8.360 nan 0.000 0.459 79 E N 1.202 121.384 120.200 -0.029 0.000 2.219 79 E HA -0.262 4.079 4.350 -0.016 0.000 0.198 79 E C 2.096 178.730 176.600 0.058 0.000 0.998 79 E CA 1.511 57.861 56.400 -0.084 0.000 0.818 79 E CB -0.069 29.481 29.700 -0.251 0.000 0.741 79 E HN 0.789 nan 8.360 nan 0.000 0.477 80 N N 0.765 119.499 118.700 0.056 0.000 2.336 80 N HA -0.077 4.654 4.740 -0.016 0.000 0.189 80 N C 0.577 176.158 175.510 0.118 0.000 1.113 80 N CA 0.009 53.097 53.050 0.063 0.000 0.858 80 N CB -0.241 38.250 38.487 0.006 0.000 0.970 80 N HN 0.073 nan 8.380 nan 0.000 0.471 81 H N 1.630 120.748 119.070 0.079 0.000 2.964 81 H HA 0.075 4.622 4.556 -0.015 0.000 0.328 81 H C -1.513 173.888 175.328 0.122 0.000 1.030 81 H CA -1.400 54.711 56.048 0.105 0.000 1.445 81 H CB 1.611 31.460 29.762 0.144 0.000 1.449 81 H HN 0.117 nan 8.280 nan 0.000 0.581 82 P HA -0.125 nan 4.420 nan 0.000 0.223 82 P C 0.481 177.960 177.300 0.299 0.000 1.144 82 P CA 1.109 64.351 63.100 0.236 0.000 0.783 82 P CB 0.507 32.280 31.700 0.122 0.000 0.771 83 E N -0.504 119.942 120.200 0.411 0.000 2.481 83 E HA 0.055 4.396 4.350 -0.016 0.000 0.198 83 E C 0.799 177.566 176.600 0.278 0.000 1.027 83 E CA 0.087 56.572 56.400 0.142 0.000 0.900 83 E CB -0.079 29.394 29.700 -0.378 0.000 0.993 83 E HN 0.270 nan 8.360 nan 0.000 0.482 84 S N 0.259 116.156 115.700 0.328 0.000 2.579 84 S HA 0.057 4.518 4.470 -0.016 0.000 0.275 84 S C 0.830 175.724 174.600 0.490 0.000 1.345 84 S CA -0.421 57.996 58.200 0.362 0.000 1.031 84 S CB 0.518 63.922 63.200 0.340 0.000 0.892 84 S HN 0.003 nan 8.310 nan 0.000 0.529 85 Y N 1.302 121.736 120.300 0.223 0.000 2.439 85 Y HA 0.028 4.569 4.550 -0.014 0.000 0.292 85 Y C 2.314 178.350 175.900 0.227 0.000 1.130 85 Y CA 0.870 59.056 58.100 0.144 0.000 1.254 85 Y CB -1.683 36.758 38.460 -0.032 0.000 1.000 85 Y HN 0.817 nan 8.280 nan 0.000 0.554 86 H N -0.754 118.546 119.070 0.384 0.000 2.289 86 H HA -0.156 4.390 4.556 -0.016 0.000 0.296 86 H C 2.414 178.025 175.328 0.471 0.000 1.091 86 H CA 2.277 58.575 56.048 0.416 0.000 1.274 86 H CB -0.333 29.623 29.762 0.325 0.000 1.364 86 H HN 0.097 nan 8.280 nan 0.000 0.490 87 S N -0.078 115.919 115.700 0.494 0.000 2.368 87 S HA -0.145 4.316 4.470 -0.016 0.000 0.224 87 S C 1.906 176.690 174.600 0.306 0.000 1.029 87 S CA 1.021 59.444 58.200 0.371 0.000 0.988 87 S CB -0.443 62.928 63.200 0.286 0.000 0.838 87 S HN 0.339 nan 8.310 nan 0.000 0.462 88 F N 2.590 122.647 119.950 0.179 0.000 2.065 88 F HA -0.203 4.315 4.527 -0.015 0.000 0.298 88 F C 2.188 177.961 175.800 -0.045 0.000 1.112 88 F CA 1.545 59.575 58.000 0.049 0.000 1.212 88 F CB -0.320 38.660 39.000 -0.033 0.000 0.975 88 F HN 0.079 nan 8.300 nan 0.000 0.476 89 M N -0.926 118.790 119.600 0.194 0.000 2.086 89 M HA -0.239 4.231 4.480 -0.016 0.000 0.261 89 M C 2.116 178.154 176.300 -0.437 0.000 1.067 89 M CA 1.599 56.748 55.300 -0.253 0.000 1.116 89 M CB -1.942 30.488 32.600 -0.282 0.000 1.348 89 M HN 0.380 nan 8.290 nan 0.000 0.407 90 W N 1.435 122.716 121.300 -0.032 0.000 2.333 90 W HA -0.209 4.441 4.660 -0.016 0.000 0.316 90 W C 2.243 178.699 176.519 -0.106 0.000 1.215 90 W CA 1.292 58.646 57.345 0.014 0.000 1.278 90 W CB -0.816 28.697 29.460 0.089 0.000 1.154 90 W HN 0.309 nan 8.180 nan 0.000 0.486 91 N N -0.508 118.257 118.700 0.109 0.000 2.331 91 N HA -0.115 4.615 4.740 -0.016 0.000 0.180 91 N C 1.118 176.618 175.510 -0.016 0.000 1.019 91 N CA 1.085 54.162 53.050 0.044 0.000 0.881 91 N CB -0.637 37.861 38.487 0.018 0.000 0.972 91 N HN 0.290 nan 8.380 nan 0.000 0.435 92 N N -0.948 117.608 118.700 -0.241 0.000 2.388 92 N HA 0.047 4.777 4.740 -0.016 0.000 0.176 92 N C 0.484 175.902 175.510 -0.153 0.000 1.062 92 N CA 0.355 53.226 53.050 -0.299 0.000 0.895 92 N CB 0.485 38.557 38.487 -0.692 0.000 1.018 92 N HN 0.145 nan 8.380 nan 0.000 0.456 93 F N -0.822 118.819 119.950 -0.514 0.000 1.868 93 F HA 0.237 4.755 4.527 -0.016 0.000 0.245 93 F C 1.017 176.546 175.800 -0.451 0.000 1.114 93 F CA -0.280 57.350 58.000 -0.617 0.000 1.261 93 F CB -0.503 37.739 39.000 -1.263 0.000 1.620 93 F HN -0.310 nan 8.300 nan 0.000 0.567 94 F N 1.298 120.872 119.950 -0.626 0.000 2.216 94 F HA -0.063 4.454 4.527 -0.016 0.000 0.300 94 F C 2.538 177.924 175.800 -0.690 0.000 1.085 94 F CA 1.482 58.908 58.000 -0.957 0.000 1.326 94 F CB -1.646 36.416 39.000 -1.563 0.000 1.027 94 F HN -0.067 nan 8.300 nan 0.000 0.497 95 S N -1.628 113.914 115.700 -0.262 0.000 2.507 95 S HA -0.115 4.345 4.470 -0.016 0.000 0.235 95 S C 1.288 175.599 174.600 -0.481 0.000 0.988 95 S CA 0.781 58.821 58.200 -0.266 0.000 0.944 95 S CB -0.395 62.555 63.200 -0.416 0.000 0.762 95 S HN 0.468 nan 8.310 nan 0.000 0.526 96 H N -0.150 118.834 119.070 -0.144 0.000 2.893 96 H HA 0.398 4.944 4.556 -0.016 0.000 0.270 96 H C 0.432 175.654 175.328 -0.178 0.000 1.095 96 H CA -0.060 55.913 56.048 -0.125 0.000 1.186 96 H CB 0.347 30.049 29.762 -0.099 0.000 1.562 96 H HN 0.452 nan 8.280 nan 0.000 0.536 97 I N -1.358 119.077 120.570 -0.224 0.000 3.002 97 I HA 0.283 4.444 4.170 -0.016 0.000 0.310 97 I C 0.189 176.216 176.117 -0.150 0.000 1.087 97 I CA -1.168 59.984 61.300 -0.246 0.000 1.017 97 I CB 2.223 39.826 38.000 -0.662 0.000 1.226 97 I HN -0.246 nan 8.210 nan 0.000 0.443 98 D N 3.216 123.600 120.400 -0.026 0.000 3.008 98 D HA 0.155 4.786 4.640 -0.016 0.000 0.242 98 D C -0.002 176.302 176.300 0.006 0.000 1.222 98 D CA -0.070 53.933 54.000 0.005 0.000 0.883 98 D CB 0.021 40.845 40.800 0.040 0.000 1.110 98 D HN 0.624 nan 8.370 nan 0.000 0.455 99 I N -0.018 120.495 120.570 -0.095 0.000 2.581 99 I HA 0.102 4.263 4.170 -0.016 0.000 0.288 99 I C 0.267 176.307 176.117 -0.129 0.000 1.047 99 I CA -0.699 60.524 61.300 -0.127 0.000 1.374 99 I CB 0.804 38.604 38.000 -0.333 0.000 1.423 99 I HN -0.191 nan 8.210 nan 0.000 0.549 100 K N 6.128 126.464 120.400 -0.107 0.000 2.312 100 K HA 0.168 4.479 4.320 -0.016 0.000 0.287 100 K C 1.106 177.643 176.600 -0.104 0.000 1.062 100 K CA 0.024 56.266 56.287 -0.076 0.000 0.934 100 K CB 1.320 33.790 32.500 -0.049 0.000 1.027 100 K HN 0.704 nan 8.250 nan 0.000 0.478 101 K N 3.357 123.744 120.400 -0.022 0.000 2.173 101 K HA -0.214 4.097 4.320 -0.016 0.000 0.207 101 K C 1.531 178.126 176.600 -0.008 0.000 1.046 101 K CA 2.204 58.521 56.287 0.050 0.000 0.929 101 K CB -0.660 31.933 32.500 0.154 0.000 0.720 101 K HN 0.845 nan 8.250 nan 0.000 0.453 102 E N 0.033 120.220 120.200 -0.022 0.000 2.435 102 E HA -0.092 4.248 4.350 -0.016 0.000 0.195 102 E C 0.644 177.203 176.600 -0.068 0.000 1.029 102 E CA 0.677 57.066 56.400 -0.018 0.000 0.865 102 E CB -0.098 29.607 29.700 0.008 0.000 0.833 102 E HN 0.529 nan 8.360 nan 0.000 0.510 103 N N 0.863 119.483 118.700 -0.133 0.000 2.461 103 N HA 0.146 4.877 4.740 -0.016 0.000 0.188 103 N C 0.228 175.542 175.510 -0.327 0.000 1.134 103 N CA 0.237 53.160 53.050 -0.212 0.000 0.878 103 N CB 0.313 38.687 38.487 -0.190 0.000 0.972 103 N HN 0.283 nan 8.380 nan 0.000 0.456 104 I N 1.517 121.882 120.570 -0.342 0.000 2.352 104 I HA 0.099 4.260 4.170 -0.016 0.000 0.290 104 I C -0.182 175.771 176.117 -0.274 0.000 1.036 104 I CA -0.218 60.813 61.300 -0.448 0.000 1.336 104 I CB 0.530 38.155 38.000 -0.625 0.000 1.407 104 I HN -0.134 nan 8.210 nan 0.000 0.497 105 N N 8.584 127.087 118.700 -0.328 0.000 2.407 105 N HA 0.594 5.325 4.740 -0.016 0.000 0.277 105 N C -0.944 174.636 175.510 0.116 0.000 0.995 105 N CA -0.396 52.536 53.050 -0.197 0.000 0.903 105 N CB 2.617 40.674 38.487 -0.716 0.000 1.218 105 N HN 0.405 nan 8.380 nan 0.000 0.487 106 I N 1.890 122.601 120.570 0.235 0.000 2.619 106 I HA 0.306 4.466 4.170 -0.016 0.000 0.292 106 I C -0.019 176.199 176.117 0.168 0.000 1.100 106 I CA -0.851 60.548 61.300 0.165 0.000 1.043 106 I CB 2.462 40.336 38.000 -0.211 0.000 1.239 106 I HN 0.192 nan 8.210 nan 0.000 0.420 107 L N 4.498 125.675 121.223 -0.077 0.000 2.540 107 L HA -0.001 4.330 4.340 -0.016 0.000 0.276 107 L C 0.498 177.439 176.870 0.118 0.000 1.212 107 L CA 0.272 55.004 54.840 -0.181 0.000 0.893 107 L CB -0.066 41.775 42.059 -0.362 0.000 1.138 107 L HN 0.535 nan 8.230 nan 0.000 0.491 108 N N 2.328 121.105 118.700 0.128 0.000 2.482 108 N HA 0.128 4.859 4.740 -0.016 0.000 0.242 108 N C 0.860 176.416 175.510 0.077 0.000 1.100 108 N CA -0.060 53.081 53.050 0.152 0.000 0.946 108 N CB 1.367 39.927 38.487 0.122 0.000 1.227 108 N HN 0.633 nan 8.380 nan 0.000 0.508 109 G N 2.370 111.220 108.800 0.083 0.000 2.848 109 G HA2 -0.117 3.834 3.960 -0.016 0.000 0.208 109 G HA3 -0.117 3.834 3.960 -0.016 0.000 0.208 109 G C 0.719 175.626 174.900 0.013 0.000 1.152 109 G CA -0.037 45.082 45.100 0.033 0.000 0.789 109 G HN 0.568 nan 8.290 nan 0.000 0.531 110 N N 0.311 119.020 118.700 0.014 0.000 2.204 110 N HA 0.223 4.954 4.740 -0.016 0.000 0.219 110 N C 0.875 176.389 175.510 0.007 0.000 1.151 110 N CA -0.064 52.987 53.050 0.002 0.000 0.867 110 N CB 1.046 39.528 38.487 -0.009 0.000 1.043 110 N HN 0.255 nan 8.380 nan 0.000 0.516 111 A N 0.165 122.995 122.820 0.017 0.000 2.425 111 A HA 0.239 4.550 4.320 -0.016 0.000 0.242 111 A C 1.450 179.042 177.584 0.013 0.000 1.077 111 A CA -0.014 52.036 52.037 0.022 0.000 0.781 111 A CB 0.441 19.461 19.000 0.034 0.000 1.020 111 A HN 0.166 nan 8.150 nan 0.000 0.494 112 S N 0.462 116.170 115.700 0.014 0.000 2.356 112 S HA -0.096 4.364 4.470 -0.016 0.000 0.223 112 S C 1.082 175.687 174.600 0.008 0.000 1.032 112 S CA 1.449 59.655 58.200 0.009 0.000 1.005 112 S CB -0.212 62.994 63.200 0.011 0.000 0.867 112 S HN 0.796 nan 8.310 nan 0.000 0.449 113 N N 0.993 119.701 118.700 0.014 0.000 2.558 113 N HA 0.284 5.015 4.740 -0.016 0.000 0.242 113 N C 0.409 175.929 175.510 0.017 0.000 0.979 113 N CA -0.121 52.937 53.050 0.014 0.000 0.931 113 N CB 0.637 39.134 38.487 0.017 0.000 1.122 113 N HN 0.128 nan 8.380 nan 0.000 0.508 114 L N 2.534 123.762 121.223 0.009 0.000 2.093 114 L HA -0.063 4.268 4.340 -0.016 0.000 0.208 114 L C 2.366 179.244 176.870 0.013 0.000 1.085 114 L CA 0.949 55.793 54.840 0.007 0.000 0.755 114 L CB -0.159 41.895 42.059 -0.008 0.000 0.904 114 L HN 0.513 nan 8.230 nan 0.000 0.435 115 K N 1.204 121.612 120.400 0.014 0.000 2.057 115 K HA -0.229 4.081 4.320 -0.016 0.000 0.207 115 K C 2.465 179.085 176.600 0.033 0.000 1.049 115 K CA 1.919 58.218 56.287 0.020 0.000 0.931 115 K CB -0.008 32.501 32.500 0.015 0.000 0.714 115 K HN 0.232 nan 8.250 nan 0.000 0.440 116 K N 1.251 121.672 120.400 0.035 0.000 2.062 116 K HA -0.150 4.161 4.320 -0.016 0.000 0.205 116 K C 1.805 178.445 176.600 0.066 0.000 1.051 116 K CA 1.733 58.047 56.287 0.046 0.000 0.941 116 K CB -0.801 31.723 32.500 0.039 0.000 0.719 116 K HN 0.398 nan 8.250 nan 0.000 0.440 117 E N 0.454 120.692 120.200 0.062 0.000 2.097 117 E HA -0.177 4.164 4.350 -0.016 0.000 0.196 117 E C 1.966 178.631 176.600 0.108 0.000 1.000 117 E CA 1.987 58.437 56.400 0.083 0.000 0.804 117 E CB -0.922 28.810 29.700 0.055 0.000 0.740 117 E HN 0.596 nan 8.360 nan 0.000 0.454 118 C N 0.442 119.788 119.300 0.077 0.000 2.436 118 C HA -0.063 4.387 4.460 -0.016 0.000 0.277 118 C C 2.476 177.552 174.990 0.143 0.000 1.241 118 C CA 1.048 60.123 59.018 0.095 0.000 1.721 118 C CB -1.034 26.740 27.740 0.057 0.000 2.043 118 C HN 0.548 nan 8.230 nan 0.000 0.472 119 E N 0.480 120.742 120.200 0.103 0.000 2.118 119 E HA -0.192 4.149 4.350 -0.016 0.000 0.195 119 E C 2.177 178.845 176.600 0.113 0.000 0.992 119 E CA 0.956 57.411 56.400 0.093 0.000 0.804 119 E CB -0.144 29.594 29.700 0.062 0.000 0.741 119 E HN 0.580 nan 8.360 nan 0.000 0.458 120 E N 0.066 120.345 120.200 0.133 0.000 2.106 120 E HA -0.175 4.166 4.350 -0.016 0.000 0.192 120 E C 1.816 178.544 176.600 0.213 0.000 0.984 120 E CA 0.779 57.265 56.400 0.144 0.000 0.806 120 E CB -0.317 29.466 29.700 0.139 0.000 0.750 120 E HN 0.341 nan 8.360 nan 0.000 0.458 121 Y N 2.284 122.659 120.300 0.125 0.000 2.128 121 Y HA -0.211 4.331 4.550 -0.014 0.000 0.284 121 Y C 2.248 178.219 175.900 0.118 0.000 1.154 121 Y CA 1.644 59.855 58.100 0.184 0.000 1.149 121 Y CB 0.061 38.635 38.460 0.189 0.000 0.976 121 Y HN 0.015 nan 8.280 nan 0.000 0.505 122 E N 0.134 120.456 120.200 0.204 0.000 2.077 122 E HA -0.214 4.126 4.350 -0.016 0.000 0.193 122 E C 2.104 178.703 176.600 -0.002 0.000 0.989 122 E CA 1.366 57.808 56.400 0.071 0.000 0.800 122 E CB -0.200 29.553 29.700 0.088 0.000 0.746 122 E HN 0.542 nan 8.360 nan 0.000 0.452 123 K N 0.854 121.270 120.400 0.026 0.000 2.025 123 K HA -0.119 4.192 4.320 -0.016 0.000 0.207 123 K C 2.275 178.846 176.600 -0.049 0.000 1.049 123 K CA 0.887 57.169 56.287 -0.010 0.000 0.933 123 K CB -0.094 32.411 32.500 0.009 0.000 0.714 123 K HN -0.047 nan 8.250 nan 0.000 0.438 124 K N 1.230 121.626 120.400 -0.006 0.000 2.009 124 K HA -0.147 4.164 4.320 -0.016 0.000 0.210 124 K C 2.127 178.717 176.600 -0.018 0.000 1.049 124 K CA 1.364 57.655 56.287 0.008 0.000 0.929 124 K CB -0.177 32.441 32.500 0.197 0.000 0.714 124 K HN 0.021 nan 8.250 nan 0.000 0.440 125 I N 1.472 121.895 120.570 -0.245 0.000 2.087 125 I HA -0.382 3.778 4.170 -0.016 0.000 0.240 125 I C 2.758 178.758 176.117 -0.195 0.000 1.054 125 I CA 2.327 63.300 61.300 -0.546 0.000 1.311 125 I CB -0.500 37.070 38.000 -0.717 0.000 1.024 125 I HN 0.279 nan 8.210 nan 0.000 0.402 126 K N 0.320 120.633 120.400 -0.144 0.000 2.283 126 K HA -0.148 4.163 4.320 -0.016 0.000 0.202 126 K C 2.100 178.648 176.600 -0.087 0.000 1.048 126 K CA 1.601 57.836 56.287 -0.087 0.000 0.948 126 K CB -1.313 31.150 32.500 -0.062 0.000 0.742 126 K HN 0.625 nan 8.250 nan 0.000 0.458 127 S N -0.507 115.101 115.700 -0.154 0.000 2.423 127 S HA -0.019 4.442 4.470 -0.016 0.000 0.231 127 S C 1.613 176.053 174.600 -0.268 0.000 1.014 127 S CA 1.003 59.053 58.200 -0.250 0.000 0.965 127 S CB -0.419 62.542 63.200 -0.398 0.000 0.785 127 S HN 0.431 nan 8.310 nan 0.000 0.495 128 F N 2.086 122.035 119.950 -0.001 0.000 2.797 128 F HA 0.431 4.948 4.527 -0.016 0.000 0.302 128 F C 2.016 177.796 175.800 -0.032 0.000 1.130 128 F CA -0.294 57.709 58.000 0.006 0.000 1.387 128 F CB -0.173 38.858 39.000 0.052 0.000 1.107 128 F HN 0.434 nan 8.300 nan 0.000 0.577 129 G N -0.369 108.483 108.800 0.086 0.000 2.175 129 G HA2 0.110 4.060 3.960 -0.016 0.000 0.244 129 G HA3 0.110 4.060 3.960 -0.016 0.000 0.244 129 G C 0.608 175.498 174.900 -0.016 0.000 0.982 129 G CA -0.053 45.064 45.100 0.029 0.000 0.641 129 G HN 1.122 nan 8.290 nan 0.000 0.527 130 G N -0.797 107.981 108.800 -0.036 0.000 2.663 130 G HA2 0.194 4.145 3.960 -0.016 0.000 0.686 130 G HA3 0.194 4.145 3.960 -0.016 0.000 0.686 130 G C -0.184 174.636 174.900 -0.134 0.000 1.246 130 G CA -0.395 44.653 45.100 -0.086 0.000 0.795 130 G HN 1.101 nan 8.290 nan 0.000 0.627 131 I N 1.870 122.349 120.570 -0.151 0.000 2.648 131 I HA 0.094 4.255 4.170 -0.016 0.000 0.284 131 I C 1.853 177.858 176.117 -0.187 0.000 1.153 131 I CA 0.269 61.459 61.300 -0.184 0.000 1.426 131 I CB 0.937 38.863 38.000 -0.124 0.000 1.381 131 I HN 0.676 nan 8.210 nan 0.000 0.571 132 M N 4.961 124.339 119.600 -0.370 0.000 2.325 132 M HA 0.053 4.523 4.480 -0.016 0.000 0.265 132 M C 0.023 176.204 176.300 -0.197 0.000 1.094 132 M CA 1.178 56.198 55.300 -0.466 0.000 1.161 132 M CB 0.253 32.159 32.600 -1.156 0.000 1.358 132 M HN 0.438 nan 8.290 nan 0.000 0.446 133 L N -0.193 120.971 121.223 -0.098 0.000 2.470 133 L HA 0.488 4.818 4.340 -0.016 0.000 0.268 133 L C -2.039 174.908 176.870 0.128 0.000 0.964 133 L CA -0.404 54.518 54.840 0.135 0.000 0.839 133 L CB 1.505 43.766 42.059 0.335 0.000 1.276 133 L HN -0.033 nan 8.230 nan 0.000 0.403 134 F N 4.957 124.951 119.950 0.073 0.000 2.426 134 F HA 0.679 5.196 4.527 -0.016 0.000 0.348 134 F C -0.338 175.493 175.800 0.052 0.000 1.124 134 F CA -0.757 57.284 58.000 0.068 0.000 1.008 134 F CB 1.706 40.725 39.000 0.032 0.000 1.139 134 F HN 0.252 nan 8.300 nan 0.000 0.452 135 V N 4.913 125.051 119.914 0.373 0.000 2.427 135 V HA 0.779 4.890 4.120 -0.016 0.000 0.286 135 V C 0.295 176.517 176.094 0.214 0.000 1.034 135 V CA -0.274 62.153 62.300 0.211 0.000 0.893 135 V CB 1.065 32.945 31.823 0.094 0.000 0.982 135 V HN 0.901 nan 8.190 nan 0.000 0.452 136 G N 2.322 111.170 108.800 0.079 0.000 2.866 136 G HA2 0.827 4.778 3.960 -0.016 0.000 0.289 136 G HA3 0.827 4.778 3.960 -0.016 0.000 0.289 136 G C -0.627 174.251 174.900 -0.036 0.000 1.396 136 G CA -0.241 44.866 45.100 0.012 0.000 0.848 136 G HN 1.050 nan 8.290 nan 0.000 0.515 137 G N -1.275 107.493 108.800 -0.055 0.000 2.680 137 G HA2 0.727 4.678 3.960 -0.016 0.000 0.290 137 G HA3 0.727 4.678 3.960 -0.016 0.000 0.290 137 G C -0.941 173.917 174.900 -0.071 0.000 1.355 137 G CA -0.548 44.516 45.100 -0.061 0.000 0.903 137 G HN 1.261 nan 8.290 nan 0.000 0.474 138 I N -1.478 119.041 120.570 -0.086 0.000 2.740 138 I HA 0.899 5.059 4.170 -0.016 0.000 0.303 138 I C 0.450 176.426 176.117 -0.235 0.000 1.044 138 I CA -1.165 60.051 61.300 -0.139 0.000 1.064 138 I CB 2.264 40.208 38.000 -0.093 0.000 1.249 138 I HN 0.679 nan 8.210 nan 0.000 0.433 139 G N 2.677 111.144 108.800 -0.555 0.000 2.528 139 G HA2 0.495 4.446 3.960 -0.016 0.000 0.289 139 G HA3 0.495 4.446 3.960 -0.016 0.000 0.289 139 G C -1.933 172.786 174.900 -0.303 0.000 1.192 139 G CA -1.440 43.262 45.100 -0.663 0.000 0.921 139 G HN 0.564 nan 8.290 nan 0.000 0.512 140 P HA -0.062 nan 4.420 nan 0.000 0.220 140 P C 0.787 178.126 177.300 0.065 0.000 1.148 140 P CA 1.288 64.385 63.100 -0.005 0.000 0.803 140 P CB 0.160 31.871 31.700 0.018 0.000 0.782 141 D N -1.977 118.385 120.400 -0.064 0.000 2.325 141 D HA 0.160 4.791 4.640 -0.016 0.000 0.225 141 D C 1.340 177.540 176.300 -0.167 0.000 1.096 141 D CA 0.146 54.039 54.000 -0.179 0.000 0.844 141 D CB -0.882 39.768 40.800 -0.250 0.000 0.925 141 D HN 0.194 nan 8.370 nan 0.000 0.513 142 G N 0.825 109.646 108.800 0.035 0.000 2.159 142 G HA2 -0.299 3.652 3.960 -0.016 0.000 0.256 142 G HA3 -0.299 3.652 3.960 -0.016 0.000 0.256 142 G C 0.177 175.074 174.900 -0.004 0.000 0.977 142 G CA 0.318 45.503 45.100 0.142 0.000 0.652 142 G HN 0.853 nan 8.290 nan 0.000 0.531 143 H N -0.373 118.684 119.070 -0.020 0.000 2.690 143 H HA 0.660 5.208 4.556 -0.014 0.000 0.365 143 H C 0.340 175.639 175.328 -0.049 0.000 1.142 143 H CA -0.486 55.533 56.048 -0.047 0.000 1.417 143 H CB 0.917 30.639 29.762 -0.067 0.000 1.446 143 H HN 0.678 nan 8.280 nan 0.000 0.599 144 I N 1.815 122.477 120.570 0.154 0.000 2.545 144 I HA 0.553 4.714 4.170 -0.016 0.000 0.292 144 I C 0.410 176.536 176.117 0.014 0.000 1.040 144 I CA 0.029 61.374 61.300 0.075 0.000 1.068 144 I CB 1.073 39.056 38.000 -0.027 0.000 1.251 144 I HN 1.215 nan 8.210 nan 0.000 0.424 145 A N 5.220 127.997 122.820 -0.071 0.000 5.479 145 A HA -0.326 3.985 4.320 -0.016 0.000 0.301 145 A C 0.151 177.490 177.584 -0.409 0.000 1.961 145 A CA 1.774 53.673 52.037 -0.229 0.000 0.716 145 A CB -1.593 17.361 19.000 -0.077 0.000 1.266 145 A HN 0.829 nan 8.150 nan 0.000 0.372 146 F N 1.754 121.670 119.950 -0.058 0.000 2.668 146 F HA 0.247 4.766 4.527 -0.012 0.000 0.297 146 F C 0.956 176.706 175.800 -0.083 0.000 1.124 146 F CA -0.063 57.873 58.000 -0.107 0.000 1.353 146 F CB 0.110 39.065 39.000 -0.074 0.000 0.992 146 F HN 0.315 nan 8.300 nan 0.000 0.524 147 N N 2.494 121.229 118.700 0.060 0.000 2.605 147 N HA 0.054 4.785 4.740 -0.016 0.000 0.258 147 N C 0.072 175.602 175.510 0.033 0.000 1.156 147 N CA 0.191 53.268 53.050 0.044 0.000 1.008 147 N CB 0.254 38.762 38.487 0.034 0.000 1.354 147 N HN 0.447 nan 8.380 nan 0.000 0.509 148 E N 1.495 121.699 120.200 0.006 0.000 2.342 148 E HA 0.264 4.605 4.350 -0.016 0.000 0.257 148 E C -2.231 174.333 176.600 -0.061 0.000 1.150 148 E CA -1.750 54.638 56.400 -0.019 0.000 0.926 148 E CB 0.311 29.986 29.700 -0.042 0.000 1.074 148 E HN 0.203 nan 8.360 nan 0.000 0.449 149 P HA -0.078 nan 4.420 nan 0.000 0.263 149 P C 0.440 177.583 177.300 -0.263 0.000 1.175 149 P CA 1.277 64.226 63.100 -0.250 0.000 0.761 149 P CB 0.327 31.824 31.700 -0.339 0.000 0.794 150 G N 1.472 110.029 108.800 -0.405 0.000 2.217 150 G HA2 -0.247 3.704 3.960 -0.016 0.000 0.246 150 G HA3 -0.247 3.704 3.960 -0.016 0.000 0.246 150 G C 0.408 175.276 174.900 -0.053 0.000 0.990 150 G CA -0.005 44.862 45.100 -0.388 0.000 0.627 150 G HN 0.589 nan 8.290 nan 0.000 0.522 151 S N 0.605 116.285 115.700 -0.033 0.000 2.549 151 S HA 0.467 4.928 4.470 -0.016 0.000 0.286 151 S C 0.825 175.478 174.600 0.088 0.000 1.314 151 S CA 0.637 58.856 58.200 0.031 0.000 1.062 151 S CB 1.403 64.617 63.200 0.023 0.000 0.865 151 S HN 1.108 nan 8.310 nan 0.000 0.498 152 S N 2.659 118.411 115.700 0.086 0.000 2.560 152 S HA 0.105 4.566 4.470 -0.016 0.000 0.284 152 S C 1.170 175.815 174.600 0.075 0.000 1.327 152 S CA -0.629 57.625 58.200 0.089 0.000 1.055 152 S CB -0.012 63.224 63.200 0.059 0.000 0.868 152 S HN 0.603 nan 8.310 nan 0.000 0.506 153 L N 3.685 124.954 121.223 0.077 0.000 2.549 153 L HA 0.030 4.360 4.340 -0.016 0.000 0.229 153 L C 1.865 178.764 176.870 0.048 0.000 1.158 153 L CA 1.102 55.983 54.840 0.067 0.000 0.842 153 L CB -0.688 41.413 42.059 0.069 0.000 0.952 153 L HN 0.905 nan 8.230 nan 0.000 0.452 154 T N -4.757 109.822 114.554 0.041 0.000 3.288 154 T HA 0.177 4.518 4.350 -0.016 0.000 0.293 154 T C 0.583 175.303 174.700 0.034 0.000 1.008 154 T CA -0.212 61.908 62.100 0.034 0.000 0.929 154 T CB -0.045 68.839 68.868 0.026 0.000 1.152 154 T HN 0.163 nan 8.240 nan 0.000 0.517 155 S N 1.689 117.412 115.700 0.038 0.000 2.584 155 S HA 0.646 5.106 4.470 -0.016 0.000 0.270 155 S C 0.161 174.784 174.600 0.039 0.000 1.346 155 S CA -0.842 57.381 58.200 0.038 0.000 1.018 155 S CB 1.055 64.279 63.200 0.040 0.000 0.899 155 S HN 0.389 nan 8.310 nan 0.000 0.542 156 R N 0.104 120.630 120.500 0.044 0.000 3.084 156 R HA 0.544 4.875 4.340 -0.016 0.000 0.234 156 R C -0.259 176.081 176.300 0.067 0.000 1.433 156 R CA -0.906 55.227 56.100 0.055 0.000 1.053 156 R CB -0.367 29.963 30.300 0.051 0.000 1.449 156 R HN 0.745 nan 8.270 nan 0.000 0.505 157 T N 2.822 117.431 114.554 0.092 0.000 2.916 157 T HA 0.331 4.672 4.350 -0.016 0.000 0.303 157 T C 0.513 175.254 174.700 0.068 0.000 1.025 157 T CA 0.000 62.162 62.100 0.103 0.000 1.142 157 T CB 0.278 69.248 68.868 0.170 0.000 0.947 157 T HN 0.516 nan 8.240 nan 0.000 0.544 158 R N 1.391 121.918 120.500 0.046 0.000 2.752 158 R HA 0.444 4.774 4.340 -0.016 0.000 0.277 158 R C -1.673 174.628 176.300 0.001 0.000 1.024 158 R CA -1.024 55.090 56.100 0.025 0.000 0.866 158 R CB 0.670 30.985 30.300 0.026 0.000 1.278 158 R HN 0.449 nan 8.270 nan 0.000 0.473 159 I N 1.185 121.748 120.570 -0.012 0.000 2.529 159 I HA 0.235 4.396 4.170 -0.016 0.000 0.284 159 I C -0.226 175.862 176.117 -0.048 0.000 1.082 159 I CA -0.197 61.080 61.300 -0.038 0.000 1.406 159 I CB 0.937 38.916 38.000 -0.035 0.000 1.405 159 I HN 0.481 nan 8.210 nan 0.000 0.548 160 K N 3.998 124.344 120.400 -0.091 0.000 2.507 160 K HA 0.368 4.678 4.320 -0.016 0.000 0.252 160 K C -0.983 175.532 176.600 -0.141 0.000 0.943 160 K CA -0.419 55.808 56.287 -0.100 0.000 0.808 160 K CB 1.516 33.958 32.500 -0.096 0.000 1.142 160 K HN 0.476 nan 8.250 nan 0.000 0.426 161 T N 4.919 119.415 114.554 -0.097 0.000 2.794 161 T HA 0.300 4.641 4.350 -0.016 0.000 0.296 161 T C 0.041 174.686 174.700 -0.091 0.000 0.949 161 T CA -0.474 61.567 62.100 -0.098 0.000 1.101 161 T CB 0.126 68.954 68.868 -0.068 0.000 0.905 161 T HN 0.347 nan 8.240 nan 0.000 0.516 162 L N 4.546 125.706 121.223 -0.105 0.000 2.360 162 L HA 0.246 4.577 4.340 -0.016 0.000 0.276 162 L C 1.585 178.439 176.870 -0.027 0.000 1.121 162 L CA -0.758 54.048 54.840 -0.056 0.000 0.845 162 L CB 0.007 42.041 42.059 -0.041 0.000 1.143 162 L HN 0.740 nan 8.230 nan 0.000 0.452 163 T N -0.808 113.740 114.554 -0.010 0.000 2.813 163 T HA 0.016 4.357 4.350 -0.016 0.000 0.297 163 T C 1.007 175.707 174.700 -0.000 0.000 1.036 163 T CA -0.573 61.519 62.100 -0.014 0.000 1.044 163 T CB 1.300 70.156 68.868 -0.020 0.000 0.993 163 T HN 0.511 nan 8.240 nan 0.000 0.535 164 Q N 0.537 120.333 119.800 -0.006 0.000 2.152 164 Q HA -0.164 4.167 4.340 -0.016 0.000 0.206 164 Q C 1.869 177.879 176.000 0.017 0.000 0.985 164 Q CA 2.002 57.806 55.803 0.001 0.000 0.863 164 Q CB -0.542 28.192 28.738 -0.005 0.000 0.904 164 Q HN 0.745 nan 8.270 nan 0.000 0.422 165 D N -0.857 119.553 120.400 0.017 0.000 2.117 165 D HA -0.106 4.525 4.640 -0.016 0.000 0.197 165 D C 1.778 178.116 176.300 0.063 0.000 0.987 165 D CA 1.547 55.567 54.000 0.032 0.000 0.829 165 D CB -0.160 40.653 40.800 0.021 0.000 0.961 165 D HN 0.252 nan 8.370 nan 0.000 0.460 166 T N 1.196 115.790 114.554 0.066 0.000 2.777 166 T HA -0.025 4.315 4.350 -0.016 0.000 0.266 166 T C 2.274 177.066 174.700 0.154 0.000 1.040 166 T CA 0.395 62.564 62.100 0.115 0.000 1.141 166 T CB -0.103 68.843 68.868 0.129 0.000 0.868 166 T HN 0.133 nan 8.240 nan 0.000 0.444 167 I N 0.580 121.211 120.570 0.102 0.000 2.179 167 I HA -0.151 4.010 4.170 -0.016 0.000 0.242 167 I C 2.264 178.440 176.117 0.099 0.000 1.088 167 I CA 1.295 62.647 61.300 0.087 0.000 1.357 167 I CB -0.391 37.622 38.000 0.021 0.000 1.051 167 I HN 0.215 nan 8.210 nan 0.000 0.409 168 I N 0.771 121.386 120.570 0.075 0.000 2.099 168 I HA -0.338 3.823 4.170 -0.016 0.000 0.239 168 I C 2.818 178.990 176.117 0.091 0.000 1.066 168 I CA 1.667 63.008 61.300 0.067 0.000 1.324 168 I CB -0.470 37.557 38.000 0.044 0.000 1.037 168 I HN 0.202 nan 8.210 nan 0.000 0.401 169 A N 0.738 123.624 122.820 0.110 0.000 1.902 169 A HA -0.217 4.093 4.320 -0.016 0.000 0.217 169 A C 1.857 179.552 177.584 0.186 0.000 1.181 169 A CA 2.194 54.305 52.037 0.124 0.000 0.623 169 A CB -0.777 18.308 19.000 0.141 0.000 0.818 169 A HN 0.468 nan 8.150 nan 0.000 0.443 170 N N 0.232 119.109 118.700 0.295 0.000 2.461 170 N HA -0.042 4.688 4.740 -0.016 0.000 0.188 170 N C 1.602 177.399 175.510 0.478 0.000 1.134 170 N CA 1.000 54.361 53.050 0.519 0.000 0.878 170 N CB -0.154 38.701 38.487 0.613 0.000 0.972 170 N HN 0.627 nan 8.380 nan 0.000 0.456 171 S N 0.976 116.832 115.700 0.260 0.000 2.447 171 S HA -0.162 4.299 4.470 -0.016 0.000 0.233 171 S C 1.808 176.511 174.600 0.171 0.000 1.006 171 S CA 0.320 58.656 58.200 0.226 0.000 0.957 171 S CB -0.240 63.032 63.200 0.119 0.000 0.773 171 S HN 0.478 nan 8.310 nan 0.000 0.507 172 R N 0.117 120.624 120.500 0.011 0.000 2.193 172 R HA 0.007 4.338 4.340 -0.016 0.000 0.229 172 R C 1.219 177.407 176.300 -0.186 0.000 1.110 172 R CA 1.317 57.329 56.100 -0.148 0.000 0.988 172 R CB -0.855 29.260 30.300 -0.309 0.000 0.871 172 R HN 0.479 nan 8.270 nan 0.000 0.458 173 F N 0.124 120.122 119.950 0.079 0.000 2.558 173 F HA 0.172 4.688 4.527 -0.017 0.000 0.298 173 F C 0.539 176.170 175.800 -0.282 0.000 1.119 173 F CA 0.353 58.302 58.000 -0.085 0.000 1.451 173 F CB 0.151 39.079 39.000 -0.120 0.000 1.091 173 F HN -0.123 nan 8.300 nan 0.000 0.563 174 F N 0.986 121.070 119.950 0.224 0.000 2.739 174 F HA 0.206 4.727 4.527 -0.009 0.000 0.345 174 F C 0.252 176.105 175.800 0.089 0.000 1.373 174 F CA -1.054 57.034 58.000 0.146 0.000 1.160 174 F CB -0.583 38.466 39.000 0.081 0.000 1.137 174 F HN 0.028 nan 8.300 nan 0.000 0.524 175 E N -1.146 119.160 120.200 0.175 0.000 2.228 175 E HA -0.297 4.044 4.350 -0.016 0.000 0.213 175 E C 1.066 177.721 176.600 0.091 0.000 1.282 175 E CA 0.481 56.946 56.400 0.109 0.000 0.707 175 E CB -2.108 27.651 29.700 0.099 0.000 1.150 175 E HN 0.851 nan 8.360 nan 0.000 0.362 176 G N 0.484 109.333 108.800 0.081 0.000 2.212 176 G HA2 -0.356 3.594 3.960 -0.016 0.000 0.267 176 G HA3 -0.356 3.594 3.960 -0.016 0.000 0.267 176 G C -0.155 174.783 174.900 0.063 0.000 1.002 176 G CA 0.603 45.737 45.100 0.056 0.000 0.729 176 G HN 0.638 nan 8.290 nan 0.000 0.517 177 D N -0.441 120.014 120.400 0.091 0.000 2.414 177 D HA 0.619 5.250 4.640 -0.016 0.000 0.232 177 D C 1.601 177.927 176.300 0.043 0.000 1.070 177 D CA 0.334 54.371 54.000 0.062 0.000 0.839 177 D CB 0.875 41.715 40.800 0.066 0.000 1.079 177 D HN 0.503 nan 8.370 nan 0.000 0.521 178 V N 4.586 124.510 119.914 0.017 0.000 2.469 178 V HA -0.254 3.857 4.120 -0.016 0.000 0.251 178 V C 1.681 177.739 176.094 -0.060 0.000 1.064 178 V CA 1.687 63.981 62.300 -0.011 0.000 1.066 178 V CB -0.399 31.419 31.823 -0.008 0.000 0.667 178 V HN 0.480 nan 8.190 nan 0.000 0.461 179 N N 0.723 119.391 118.700 -0.053 0.000 2.494 179 N HA -0.021 4.710 4.740 -0.016 0.000 0.182 179 N C 1.726 177.158 175.510 -0.129 0.000 1.076 179 N CA 1.424 54.427 53.050 -0.078 0.000 0.908 179 N CB 0.082 38.541 38.487 -0.047 0.000 0.967 179 N HN 0.753 nan 8.380 nan 0.000 0.449 180 K N 0.197 120.505 120.400 -0.153 0.000 2.354 180 K HA 0.221 4.531 4.320 -0.016 0.000 0.194 180 K C 0.690 176.846 176.600 -0.739 0.000 1.038 180 K CA 0.036 56.173 56.287 -0.250 0.000 1.052 180 K CB -0.110 32.377 32.500 -0.023 0.000 0.861 180 K HN -0.006 nan 8.250 nan 0.000 0.535 181 V N 3.653 123.155 119.914 -0.687 0.000 2.470 181 V HA 0.176 4.286 4.120 -0.016 0.000 0.276 181 V C -2.422 173.217 176.094 -0.759 0.000 1.040 181 V CA -1.815 59.899 62.300 -0.977 0.000 1.008 181 V CB 0.796 32.403 31.823 -0.361 0.000 0.990 181 V HN 0.286 nan 8.190 nan 0.000 0.477 182 P HA 0.061 nan 4.420 nan 0.000 0.264 182 P C 0.594 177.672 177.300 -0.371 0.000 1.183 182 P CA 0.098 62.842 63.100 -0.594 0.000 0.763 182 P CB 0.482 31.789 31.700 -0.654 0.000 0.807 183 K N 1.152 121.404 120.400 -0.247 0.000 2.283 183 K HA -0.000 4.310 4.320 -0.016 0.000 0.202 183 K C 0.547 177.052 176.600 -0.158 0.000 1.048 183 K CA 0.983 57.166 56.287 -0.172 0.000 0.948 183 K CB -0.047 32.373 32.500 -0.134 0.000 0.742 183 K HN 0.523 nan 8.250 nan 0.000 0.458 184 N N -0.764 117.836 118.700 -0.168 0.000 2.571 184 N HA 0.537 5.268 4.740 -0.016 0.000 0.273 184 N C -1.455 173.928 175.510 -0.212 0.000 1.340 184 N CA -0.557 52.386 53.050 -0.179 0.000 0.789 184 N CB 2.254 40.662 38.487 -0.132 0.000 1.514 184 N HN -0.050 nan 8.380 nan 0.000 0.499 185 A N 0.395 123.035 122.820 -0.300 0.000 2.606 185 A HA 0.660 4.971 4.320 -0.016 0.000 0.293 185 A C -1.492 175.953 177.584 -0.231 0.000 1.082 185 A CA -0.612 51.199 52.037 -0.377 0.000 0.685 185 A CB 1.121 19.509 19.000 -1.020 0.000 1.284 185 A HN 0.471 nan 8.150 nan 0.000 0.408 186 L N 0.903 122.039 121.223 -0.145 0.000 2.309 186 L HA 0.771 5.102 4.340 -0.016 0.000 0.282 186 L C 0.228 177.094 176.870 -0.006 0.000 1.036 186 L CA -0.405 54.390 54.840 -0.074 0.000 0.806 186 L CB 1.832 43.845 42.059 -0.076 0.000 1.220 186 L HN 0.785 nan 8.230 nan 0.000 0.429 187 T N 1.627 116.205 114.554 0.040 0.000 2.956 187 T HA 0.431 4.771 4.350 -0.016 0.000 0.312 187 T C -0.544 174.221 174.700 0.108 0.000 1.151 187 T CA -0.561 61.618 62.100 0.131 0.000 1.024 187 T CB 1.522 70.534 68.868 0.240 0.000 1.140 187 T HN 0.400 nan 8.240 nan 0.000 0.473 188 V N 2.849 122.854 119.914 0.150 0.000 3.139 188 V HA 0.764 4.875 4.120 -0.016 0.000 0.307 188 V C 0.993 177.141 176.094 0.089 0.000 1.095 188 V CA 0.175 62.575 62.300 0.167 0.000 1.160 188 V CB 0.063 32.037 31.823 0.252 0.000 1.003 188 V HN 1.043 nan 8.190 nan 0.000 0.489 189 G N 1.605 110.448 108.800 0.072 0.000 2.502 189 G HA2 0.448 4.399 3.960 -0.016 0.000 0.305 189 G HA3 0.448 4.399 3.960 -0.016 0.000 0.305 189 G C 0.650 175.549 174.900 -0.002 0.000 1.190 189 G CA -0.694 44.429 45.100 0.039 0.000 0.933 189 G HN 0.667 nan 8.290 nan 0.000 0.503 190 I N 1.244 121.814 120.570 0.001 0.000 2.208 190 I HA -0.159 4.002 4.170 -0.016 0.000 0.245 190 I C 2.911 179.028 176.117 -0.000 0.000 1.097 190 I CA 1.836 63.129 61.300 -0.011 0.000 1.363 190 I CB -1.496 36.515 38.000 0.018 0.000 1.051 190 I HN 0.600 nan 8.210 nan 0.000 0.413 191 G N 0.357 109.170 108.800 0.022 0.000 2.440 191 G HA2 -0.247 3.704 3.960 -0.016 0.000 0.218 191 G HA3 -0.247 3.704 3.960 -0.016 0.000 0.218 191 G C 1.639 176.561 174.900 0.036 0.000 1.154 191 G CA 1.468 46.587 45.100 0.032 0.000 0.767 191 G HN 0.376 nan 8.290 nan 0.000 0.552 192 T N 1.505 116.081 114.554 0.037 0.000 2.684 192 T HA -0.118 4.222 4.350 -0.016 0.000 0.267 192 T C 2.369 177.100 174.700 0.052 0.000 1.036 192 T CA 1.259 63.396 62.100 0.061 0.000 1.148 192 T CB -0.201 68.727 68.868 0.099 0.000 0.863 192 T HN 0.269 nan 8.240 nan 0.000 0.436 193 I N 0.741 121.261 120.570 -0.082 0.000 2.252 193 I HA -0.130 4.031 4.170 -0.016 0.000 0.245 193 I C 2.540 178.655 176.117 -0.003 0.000 1.102 193 I CA 1.082 62.227 61.300 -0.259 0.000 1.385 193 I CB -0.360 37.355 38.000 -0.475 0.000 1.064 193 I HN 0.215 nan 8.210 nan 0.000 0.414 194 M N -0.210 119.429 119.600 0.064 0.000 2.374 194 M HA -0.156 4.315 4.480 -0.016 0.000 0.264 194 M C 1.361 177.787 176.300 0.210 0.000 1.067 194 M CA 1.290 56.727 55.300 0.230 0.000 1.103 194 M CB -0.905 31.789 32.600 0.157 0.000 1.402 194 M HN 0.199 nan 8.290 nan 0.000 0.444 195 D N 0.913 121.388 120.400 0.125 0.000 2.264 195 D HA -0.017 4.614 4.640 -0.016 0.000 0.208 195 D C 0.476 176.854 176.300 0.130 0.000 0.966 195 D CA 0.396 54.447 54.000 0.086 0.000 0.864 195 D CB -0.018 40.811 40.800 0.048 0.000 0.933 195 D HN 0.203 nan 8.370 nan 0.000 0.499 196 S N 0.193 116.031 115.700 0.231 0.000 2.558 196 S HA 0.106 4.567 4.470 -0.016 0.000 0.287 196 S C 1.663 176.421 174.600 0.264 0.000 1.321 196 S CA 0.426 58.765 58.200 0.233 0.000 1.048 196 S CB 0.945 64.321 63.200 0.293 0.000 0.844 196 S HN 0.431 nan 8.310 nan 0.000 0.512 197 Q N 0.922 120.804 119.800 0.137 0.000 2.224 197 Q HA 0.078 4.409 4.340 -0.016 0.000 0.203 197 Q C 0.748 176.904 176.000 0.261 0.000 0.970 197 Q CA 1.650 57.534 55.803 0.135 0.000 0.865 197 Q CB -0.274 28.482 28.738 0.029 0.000 0.922 197 Q HN 0.834 nan 8.270 nan 0.000 0.445 198 E N -1.465 118.870 120.200 0.224 0.000 2.343 198 E HA 0.561 4.902 4.350 -0.016 0.000 0.278 198 E C -1.976 174.658 176.600 0.057 0.000 0.910 198 E CA -0.658 55.846 56.400 0.173 0.000 0.757 198 E CB 2.547 32.354 29.700 0.179 0.000 1.218 198 E HN 0.125 nan 8.360 nan 0.000 0.435 199 V N 4.049 123.905 119.914 -0.097 0.000 2.531 199 V HA 0.455 4.565 4.120 -0.016 0.000 0.301 199 V C -0.941 175.132 176.094 -0.035 0.000 1.034 199 V CA -0.813 61.421 62.300 -0.109 0.000 0.865 199 V CB 1.513 33.124 31.823 -0.354 0.000 0.995 199 V HN 0.584 nan 8.190 nan 0.000 0.424 200 L N 6.510 127.755 121.223 0.037 0.000 2.333 200 L HA 0.701 5.032 4.340 -0.016 0.000 0.280 200 L C -0.925 175.945 176.870 -0.001 0.000 1.004 200 L CA -0.060 54.792 54.840 0.021 0.000 0.820 200 L CB 1.403 43.510 42.059 0.079 0.000 1.247 200 L HN 0.435 nan 8.230 nan 0.000 0.416 201 I N 6.294 126.838 120.570 -0.044 0.000 2.433 201 I HA 0.401 4.562 4.170 -0.016 0.000 0.292 201 I C -0.216 175.863 176.117 -0.065 0.000 1.001 201 I CA -0.455 60.812 61.300 -0.055 0.000 1.119 201 I CB 1.694 39.649 38.000 -0.075 0.000 1.289 201 I HN 0.545 nan 8.210 nan 0.000 0.438 202 I N 6.256 126.794 120.570 -0.054 0.000 2.354 202 I HA 0.487 4.647 4.170 -0.016 0.000 0.292 202 I C -0.438 175.656 176.117 -0.039 0.000 0.989 202 I CA -0.732 60.537 61.300 -0.052 0.000 1.188 202 I CB 1.729 39.703 38.000 -0.044 0.000 1.342 202 I HN 0.150 nan 8.210 nan 0.000 0.457 203 V N 5.997 125.885 119.914 -0.043 0.000 2.638 203 V HA 0.560 4.671 4.120 -0.016 0.000 0.306 203 V C -0.654 175.433 176.094 -0.012 0.000 1.052 203 V CA -0.680 61.600 62.300 -0.034 0.000 0.885 203 V CB 1.899 33.688 31.823 -0.057 0.000 0.999 203 V HN 0.909 nan 8.190 nan 0.000 0.424 204 N N 2.487 121.189 118.700 0.003 0.000 2.396 204 N HA 0.729 5.460 4.740 -0.016 0.000 0.275 204 N C -0.309 175.165 175.510 -0.060 0.000 1.218 204 N CA 0.239 53.289 53.050 -0.001 0.000 0.812 204 N CB 2.546 41.106 38.487 0.121 0.000 1.592 204 N HN 1.435 nan 8.380 nan 0.000 0.480 205 G N 0.386 109.114 108.800 -0.120 0.000 2.705 205 G HA2 -0.180 3.771 3.960 -0.016 0.000 0.686 205 G HA3 -0.180 3.771 3.960 -0.016 0.000 0.686 205 G C 0.312 175.112 174.900 -0.167 0.000 1.285 205 G CA -0.262 44.729 45.100 -0.182 0.000 0.800 205 G HN 0.810 nan 8.290 nan 0.000 0.611 206 H N 1.411 120.399 119.070 -0.136 0.000 2.426 206 H HA -0.148 4.399 4.556 -0.016 0.000 0.298 206 H C 2.572 177.857 175.328 -0.072 0.000 1.107 206 H CA 1.933 57.890 56.048 -0.151 0.000 1.298 206 H CB 0.052 29.696 29.762 -0.195 0.000 1.377 206 H HN 0.688 nan 8.280 nan 0.000 0.519 207 N N 1.258 119.996 118.700 0.062 0.000 2.550 207 N HA -0.111 4.620 4.740 -0.016 0.000 0.186 207 N C 0.797 176.329 175.510 0.037 0.000 1.110 207 N CA 0.635 53.712 53.050 0.044 0.000 0.912 207 N CB 0.064 38.565 38.487 0.023 0.000 0.968 207 N HN 0.215 nan 8.380 nan 0.000 0.448 208 K N -0.372 120.041 120.400 0.022 0.000 2.387 208 K HA 0.333 4.644 4.320 -0.016 0.000 0.203 208 K C 1.278 177.896 176.600 0.030 0.000 1.030 208 K CA 0.261 56.560 56.287 0.020 0.000 1.099 208 K CB 0.707 33.199 32.500 -0.014 0.000 0.863 208 K HN 0.195 nan 8.250 nan 0.000 0.529 209 A N 1.931 124.779 122.820 0.047 0.000 1.873 209 A HA -0.158 4.153 4.320 -0.016 0.000 0.215 209 A C 2.316 179.919 177.584 0.031 0.000 1.186 209 A CA 1.346 53.416 52.037 0.055 0.000 0.616 209 A CB -0.376 18.695 19.000 0.118 0.000 0.823 209 A HN 0.255 nan 8.150 nan 0.000 0.442 210 R N -0.330 120.199 120.500 0.049 0.000 2.083 210 R HA -0.160 4.171 4.340 -0.016 0.000 0.237 210 R C 2.288 178.549 176.300 -0.066 0.000 1.137 210 R CA 1.602 57.715 56.100 0.021 0.000 0.951 210 R CB -0.435 29.928 30.300 0.105 0.000 0.851 210 R HN 0.447 nan 8.270 nan 0.000 0.434 211 A N 0.932 123.766 122.820 0.023 0.000 1.933 211 A HA -0.170 4.140 4.320 -0.016 0.000 0.218 211 A C 2.031 179.597 177.584 -0.030 0.000 1.175 211 A CA 1.251 53.315 52.037 0.044 0.000 0.628 211 A CB -0.538 18.597 19.000 0.224 0.000 0.814 211 A HN 0.395 nan 8.150 nan 0.000 0.444 212 L N -0.136 121.066 121.223 -0.034 0.000 2.093 212 L HA -0.081 4.250 4.340 -0.016 0.000 0.208 212 L C 2.251 179.059 176.870 -0.105 0.000 1.085 212 L CA 2.417 57.220 54.840 -0.061 0.000 0.755 212 L CB -0.507 41.520 42.059 -0.053 0.000 0.904 212 L HN 0.455 nan 8.230 nan 0.000 0.435 213 K N -1.436 118.882 120.400 -0.137 0.000 2.032 213 K HA -0.240 4.071 4.320 -0.016 0.000 0.209 213 K C 2.170 178.568 176.600 -0.337 0.000 1.048 213 K CA 1.784 57.937 56.287 -0.224 0.000 0.927 213 K CB -0.281 32.061 32.500 -0.264 0.000 0.712 213 K HN 0.522 nan 8.250 nan 0.000 0.441 214 H N -0.555 118.257 119.070 -0.430 0.000 2.423 214 H HA -0.054 4.493 4.556 -0.014 0.000 0.297 214 H C 2.013 177.196 175.328 -0.242 0.000 1.075 214 H CA 1.230 56.963 56.048 -0.526 0.000 1.342 214 H CB 0.047 29.051 29.762 -1.264 0.000 1.395 214 H HN 0.381 nan 8.280 nan 0.000 0.530 215 A N 0.853 123.642 122.820 -0.053 0.000 1.933 215 A HA -0.098 4.213 4.320 -0.016 0.000 0.218 215 A C 2.511 180.070 177.584 -0.043 0.000 1.175 215 A CA 1.210 53.238 52.037 -0.015 0.000 0.628 215 A CB -0.394 18.593 19.000 -0.022 0.000 0.814 215 A HN 0.276 nan 8.150 nan 0.000 0.444 216 I N -2.133 118.389 120.570 -0.079 0.000 2.810 216 I HA -0.010 4.151 4.170 -0.016 0.000 0.262 216 I C 2.137 178.236 176.117 -0.030 0.000 1.131 216 I CA 0.826 62.088 61.300 -0.063 0.000 1.453 216 I CB -0.032 37.911 38.000 -0.095 0.000 1.161 216 I HN 0.338 nan 8.210 nan 0.000 0.444 217 E N 0.824 120.976 120.200 -0.082 0.000 2.434 217 E HA 0.094 4.434 4.350 -0.016 0.000 0.207 217 E C 0.808 177.346 176.600 -0.103 0.000 0.929 217 E CA -0.003 56.350 56.400 -0.079 0.000 1.001 217 E CB 0.525 30.161 29.700 -0.106 0.000 1.016 217 E HN 0.253 nan 8.360 nan 0.000 0.502 218 K N 1.258 121.572 120.400 -0.143 0.000 2.132 218 K HA 0.578 4.889 4.320 -0.016 0.000 0.241 218 K C 0.369 176.954 176.600 -0.026 0.000 1.000 218 K CA -0.039 56.178 56.287 -0.117 0.000 0.911 218 K CB 0.261 32.634 32.500 -0.211 0.000 1.093 218 K HN 0.101 nan 8.250 nan 0.000 0.460 219 G N -0.219 108.587 108.800 0.011 0.000 2.594 219 G HA2 0.419 4.369 3.960 -0.016 0.000 0.243 219 G HA3 0.419 4.369 3.960 -0.016 0.000 0.243 219 G C -0.021 174.927 174.900 0.080 0.000 1.229 219 G CA -0.324 44.801 45.100 0.042 0.000 0.843 219 G HN 0.679 nan 8.290 nan 0.000 0.578 220 V N 2.184 122.144 119.914 0.077 0.000 2.617 220 V HA 0.092 4.203 4.120 -0.016 0.000 0.304 220 V C 0.381 176.553 176.094 0.130 0.000 1.040 220 V CA 0.147 62.507 62.300 0.099 0.000 1.149 220 V CB 0.693 32.560 31.823 0.073 0.000 0.914 220 V HN 0.800 nan 8.190 nan 0.000 0.487 221 N N 2.524 121.336 118.700 0.187 0.000 2.537 221 N HA 0.155 4.885 4.740 -0.016 0.000 0.281 221 N C 0.366 176.060 175.510 0.306 0.000 1.097 221 N CA -0.506 52.699 53.050 0.259 0.000 0.964 221 N CB 1.388 40.081 38.487 0.343 0.000 1.588 221 N HN 0.853 nan 8.380 nan 0.000 0.511 222 H N 2.226 121.348 119.070 0.086 0.000 2.559 222 H HA 0.110 4.657 4.556 -0.015 0.000 0.273 222 H C 0.789 176.109 175.328 -0.013 0.000 1.000 222 H CA 0.357 56.430 56.048 0.042 0.000 1.195 222 H CB 0.367 30.143 29.762 0.023 0.000 1.368 222 H HN 0.293 nan 8.280 nan 0.000 0.592 223 M N -0.089 119.459 119.600 -0.087 0.000 2.492 223 M HA 0.001 4.471 4.480 -0.016 0.000 0.262 223 M C -0.465 175.475 176.300 -0.600 0.000 1.090 223 M CA 0.493 55.547 55.300 -0.410 0.000 1.110 223 M CB -0.642 31.724 32.600 -0.390 0.000 1.407 223 M HN 0.446 nan 8.290 nan 0.000 0.470 224 W N 0.889 122.166 121.300 -0.038 0.000 2.319 224 W HA 0.282 4.935 4.660 -0.012 0.000 0.288 224 W C 1.279 177.803 176.519 0.008 0.000 0.959 224 W CA -0.461 56.863 57.345 -0.035 0.000 1.784 224 W CB -0.122 29.320 29.460 -0.030 0.000 1.848 224 W HN 0.151 nan 8.180 nan 0.000 0.408 225 T N -2.285 112.344 114.554 0.126 0.000 2.962 225 T HA -0.250 4.091 4.350 -0.016 0.000 0.270 225 T C 1.735 176.495 174.700 0.099 0.000 1.088 225 T CA 1.001 63.163 62.100 0.103 0.000 1.127 225 T CB -0.032 68.870 68.868 0.058 0.000 0.883 225 T HN 0.275 nan 8.240 nan 0.000 0.493 226 I N 3.185 123.817 120.570 0.104 0.000 2.399 226 I HA -0.222 3.938 4.170 -0.016 0.000 0.254 226 I C 2.424 178.588 176.117 0.079 0.000 1.146 226 I CA 1.477 62.819 61.300 0.069 0.000 1.412 226 I CB -0.480 37.555 38.000 0.059 0.000 1.076 226 I HN 0.463 nan 8.210 nan 0.000 0.432 227 S N 0.706 116.485 115.700 0.131 0.000 2.469 227 S HA -0.112 4.349 4.470 -0.016 0.000 0.238 227 S C 2.210 176.863 174.600 0.089 0.000 0.998 227 S CA 0.717 58.984 58.200 0.111 0.000 0.957 227 S CB -1.042 62.252 63.200 0.156 0.000 0.764 227 S HN 0.548 nan 8.310 nan 0.000 0.514 228 A N 1.550 124.422 122.820 0.088 0.000 2.024 228 A HA 0.059 4.369 4.320 -0.016 0.000 0.220 228 A C 2.076 179.705 177.584 0.074 0.000 1.164 228 A CA 1.267 53.350 52.037 0.076 0.000 0.643 228 A CB -0.797 18.244 19.000 0.068 0.000 0.806 228 A HN 0.509 nan 8.150 nan 0.000 0.451 229 L N -0.431 120.827 121.223 0.058 0.000 2.353 229 L HA -0.203 4.128 4.340 -0.016 0.000 0.220 229 L C 2.579 179.498 176.870 0.082 0.000 1.133 229 L CA 1.416 56.290 54.840 0.057 0.000 0.798 229 L CB -0.341 41.718 42.059 0.000 0.000 0.922 229 L HN 0.475 nan 8.230 nan 0.000 0.445 230 Q N -0.887 118.954 119.800 0.068 0.000 2.226 230 Q HA -0.172 4.159 4.340 -0.016 0.000 0.204 230 Q C 2.005 178.054 176.000 0.081 0.000 0.975 230 Q CA 1.126 56.971 55.803 0.070 0.000 0.866 230 Q CB -0.123 28.650 28.738 0.059 0.000 0.915 230 Q HN 0.544 nan 8.270 nan 0.000 0.440 231 L N -0.492 120.782 121.223 0.085 0.000 2.492 231 L HA 0.019 4.350 4.340 -0.016 0.000 0.223 231 L C 1.263 178.180 176.870 0.079 0.000 1.132 231 L CA -0.070 54.813 54.840 0.070 0.000 0.850 231 L CB -0.193 41.898 42.059 0.054 0.000 0.966 231 L HN 0.266 nan 8.230 nan 0.000 0.454 232 H N 1.260 120.347 119.070 0.029 0.000 2.629 232 H HA 0.070 4.616 4.556 -0.016 0.000 0.357 232 H C 0.880 176.231 175.328 0.038 0.000 1.121 232 H CA 0.751 56.817 56.048 0.031 0.000 1.406 232 H CB 1.533 31.312 29.762 0.029 0.000 1.456 232 H HN -0.027 nan 8.280 nan 0.000 0.579 233 K N 3.250 123.608 120.400 -0.070 0.000 2.366 233 K HA -0.080 4.231 4.320 -0.016 0.000 0.198 233 K C 0.754 177.453 176.600 0.166 0.000 1.044 233 K CA 1.184 57.494 56.287 0.037 0.000 0.973 233 K CB 0.041 32.515 32.500 -0.043 0.000 0.767 233 K HN 0.669 nan 8.250 nan 0.000 0.475 234 N N -0.508 118.417 118.700 0.374 0.000 2.751 234 N HA 0.405 5.136 4.740 -0.016 0.000 0.238 234 N C -1.719 173.916 175.510 0.208 0.000 1.351 234 N CA 0.145 53.357 53.050 0.269 0.000 0.751 234 N CB 0.822 39.442 38.487 0.223 0.000 1.342 234 N HN 0.365 nan 8.380 nan 0.000 0.540 235 A N 2.413 125.301 122.820 0.114 0.000 2.365 235 A HA 0.876 5.187 4.320 -0.016 0.000 0.318 235 A C -0.779 176.794 177.584 -0.018 0.000 1.091 235 A CA -0.506 51.518 52.037 -0.021 0.000 0.763 235 A CB 0.869 19.844 19.000 -0.041 0.000 1.248 235 A HN 0.443 nan 8.150 nan 0.000 0.442 236 I N 2.166 122.702 120.570 -0.057 0.000 2.569 236 I HA 0.399 4.560 4.170 -0.016 0.000 0.290 236 I C -1.038 174.999 176.117 -0.134 0.000 1.088 236 I CA -0.266 60.979 61.300 -0.093 0.000 1.047 236 I CB 2.077 40.029 38.000 -0.080 0.000 1.237 236 I HN 0.489 nan 8.210 nan 0.000 0.421 237 I N 6.349 126.800 120.570 -0.198 0.000 2.389 237 I HA 0.360 4.521 4.170 -0.016 0.000 0.288 237 I C -0.340 175.608 176.117 -0.281 0.000 0.999 237 I CA -1.044 60.132 61.300 -0.207 0.000 1.129 237 I CB 2.006 39.879 38.000 -0.212 0.000 1.288 237 I HN 0.259 nan 8.210 nan 0.000 0.444 238 V N 2.637 122.400 119.914 -0.253 0.000 2.370 238 V HA 0.666 4.777 4.120 -0.016 0.000 0.283 238 V C -0.153 175.814 176.094 -0.212 0.000 1.023 238 V CA -0.251 61.855 62.300 -0.323 0.000 0.857 238 V CB 1.305 32.933 31.823 -0.325 0.000 0.985 238 V HN 0.745 nan 8.190 nan 0.000 0.443 239 S N 3.169 118.740 115.700 -0.215 0.000 2.526 239 S HA 0.537 4.997 4.470 -0.016 0.000 0.293 239 S C -0.626 173.904 174.600 -0.116 0.000 1.092 239 S CA -0.616 57.501 58.200 -0.139 0.000 0.980 239 S CB 1.606 64.730 63.200 -0.128 0.000 1.048 239 S HN 1.155 nan 8.310 nan 0.000 0.483 240 D N 2.561 122.917 120.400 -0.073 0.000 2.377 240 D HA 0.150 4.781 4.640 -0.016 0.000 0.245 240 D C 1.032 177.302 176.300 -0.050 0.000 1.196 240 D CA -0.435 53.530 54.000 -0.058 0.000 0.962 240 D CB 0.591 41.373 40.800 -0.031 0.000 1.127 240 D HN 0.584 nan 8.370 nan 0.000 0.471 241 K N 0.314 120.697 120.400 -0.029 0.000 2.057 241 K HA -0.192 4.119 4.320 -0.016 0.000 0.207 241 K C 1.423 178.057 176.600 0.056 0.000 1.049 241 K CA 1.283 57.588 56.287 0.030 0.000 0.931 241 K CB -0.103 32.432 32.500 0.058 0.000 0.714 241 K HN 0.269 nan 8.250 nan 0.000 0.440 242 N N 0.681 119.302 118.700 -0.133 0.000 2.166 242 N HA -0.125 4.606 4.740 -0.016 0.000 0.186 242 N C 1.452 176.805 175.510 -0.262 0.000 1.019 242 N CA 1.435 54.201 53.050 -0.474 0.000 0.856 242 N CB -0.430 37.517 38.487 -0.901 0.000 0.993 242 N HN 0.381 nan 8.380 nan 0.000 0.426 243 A N 0.094 122.839 122.820 -0.125 0.000 2.239 243 A HA -0.043 4.268 4.320 -0.016 0.000 0.209 243 A C 1.897 179.503 177.584 0.036 0.000 1.171 243 A CA 1.484 53.498 52.037 -0.039 0.000 0.768 243 A CB -0.702 18.267 19.000 -0.051 0.000 0.790 243 A HN 0.457 nan 8.150 nan 0.000 0.478 244 T N -5.108 109.506 114.554 0.101 0.000 3.107 244 T HA 0.049 4.389 4.350 -0.016 0.000 0.249 244 T C 1.315 176.134 174.700 0.199 0.000 1.096 244 T CA 0.179 62.347 62.100 0.114 0.000 1.012 244 T CB -0.580 68.332 68.868 0.073 0.000 0.977 244 T HN 0.315 nan 8.240 nan 0.000 0.527 245 Y N 2.425 122.748 120.300 0.039 0.000 2.384 245 Y HA 0.040 4.581 4.550 -0.015 0.000 0.289 245 Y C 2.239 178.151 175.900 0.020 0.000 1.152 245 Y CA 0.491 58.627 58.100 0.060 0.000 1.258 245 Y CB -0.172 38.372 38.460 0.141 0.000 0.979 245 Y HN 0.423 nan 8.280 nan 0.000 0.549 246 E N -0.328 119.953 120.200 0.136 0.000 2.474 246 E HA 0.117 4.458 4.350 -0.016 0.000 0.195 246 E C 0.209 176.799 176.600 -0.017 0.000 1.039 246 E CA 0.053 56.475 56.400 0.036 0.000 0.881 246 E CB 0.270 29.974 29.700 0.007 0.000 0.970 246 E HN 0.344 nan 8.360 nan 0.000 0.486 247 L N 1.377 122.598 121.223 -0.005 0.000 2.436 247 L HA 0.182 4.513 4.340 -0.016 0.000 0.265 247 L C 0.706 177.560 176.870 -0.026 0.000 1.168 247 L CA -0.273 54.555 54.840 -0.020 0.000 0.815 247 L CB 0.484 42.546 42.059 0.004 0.000 1.109 247 L HN -0.267 nan 8.230 nan 0.000 0.462 248 K N 0.600 120.984 120.400 -0.027 0.000 2.350 248 K HA 0.058 4.369 4.320 -0.016 0.000 0.279 248 K C 1.053 177.643 176.600 -0.017 0.000 1.027 248 K CA -0.430 55.838 56.287 -0.030 0.000 0.969 248 K CB 1.324 33.804 32.500 -0.034 0.000 0.954 248 K HN 0.346 nan 8.250 nan 0.000 0.474 249 V N 2.968 122.863 119.914 -0.031 0.000 2.252 249 V HA -0.338 3.772 4.120 -0.016 0.000 0.255 249 V C 2.136 178.231 176.094 0.001 0.000 1.071 249 V CA 2.505 64.791 62.300 -0.023 0.000 1.050 249 V CB -0.843 30.959 31.823 -0.035 0.000 0.654 249 V HN 1.149 nan 8.190 nan 0.000 0.448 250 G N -1.582 107.215 108.800 -0.006 0.000 2.448 250 G HA2 -0.209 3.742 3.960 -0.016 0.000 0.219 250 G HA3 -0.209 3.742 3.960 -0.016 0.000 0.219 250 G C 1.604 176.526 174.900 0.036 0.000 1.127 250 G CA 1.406 46.507 45.100 0.001 0.000 0.766 250 G HN 0.520 nan 8.290 nan 0.000 0.552 251 T N 0.717 115.302 114.554 0.053 0.000 2.770 251 T HA -0.069 4.272 4.350 -0.016 0.000 0.263 251 T C 2.568 177.427 174.700 0.265 0.000 1.039 251 T CA 1.022 63.211 62.100 0.148 0.000 1.142 251 T CB -0.259 68.695 68.868 0.143 0.000 0.868 251 T HN 0.049 nan 8.240 nan 0.000 0.435 252 V N 2.006 122.017 119.914 0.162 0.000 2.324 252 V HA -0.174 3.936 4.120 -0.016 0.000 0.250 252 V C 2.705 178.866 176.094 0.113 0.000 1.060 252 V CA 1.655 64.037 62.300 0.136 0.000 1.042 252 V CB -0.518 31.339 31.823 0.057 0.000 0.650 252 V HN 0.438 nan 8.190 nan 0.000 0.450 253 E N -0.875 119.372 120.200 0.078 0.000 2.072 253 E HA -0.209 4.132 4.350 -0.016 0.000 0.191 253 E C 2.017 178.641 176.600 0.040 0.000 0.985 253 E CA 1.448 57.875 56.400 0.045 0.000 0.801 253 E CB -0.443 29.274 29.700 0.029 0.000 0.750 253 E HN 0.764 nan 8.360 nan 0.000 0.452 254 Y N 0.777 121.022 120.300 -0.093 0.000 2.070 254 Y HA -0.266 4.274 4.550 -0.016 0.000 0.280 254 Y C 2.107 177.848 175.900 -0.265 0.000 1.148 254 Y CA 1.745 59.712 58.100 -0.221 0.000 1.125 254 Y CB -0.578 37.676 38.460 -0.342 0.000 0.975 254 Y HN -0.095 nan 8.280 nan 0.000 0.492 255 F N 0.539 120.462 119.950 -0.045 0.000 2.234 255 F HA -0.173 4.344 4.527 -0.015 0.000 0.299 255 F C 2.163 177.880 175.800 -0.138 0.000 1.087 255 F CA 1.334 59.248 58.000 -0.142 0.000 1.340 255 F CB -0.778 38.198 39.000 -0.041 0.000 1.031 255 F HN 0.116 nan 8.300 nan 0.000 0.500 256 N N 0.402 119.133 118.700 0.051 0.000 2.104 256 N HA -0.217 4.514 4.740 -0.016 0.000 0.190 256 N C 1.622 177.105 175.510 -0.045 0.000 1.024 256 N CA 1.695 54.744 53.050 -0.002 0.000 0.853 256 N CB -0.712 37.776 38.487 0.002 0.000 1.008 256 N HN 0.319 nan 8.380 nan 0.000 0.424 257 D N 0.486 120.832 120.400 -0.090 0.000 2.117 257 D HA -0.029 4.601 4.640 -0.016 0.000 0.197 257 D C 2.023 178.240 176.300 -0.138 0.000 0.987 257 D CA 0.658 54.592 54.000 -0.111 0.000 0.829 257 D CB -0.134 40.586 40.800 -0.133 0.000 0.961 257 D HN 0.188 nan 8.370 nan 0.000 0.460 258 I N 0.631 121.066 120.570 -0.223 0.000 2.151 258 I HA -0.264 3.896 4.170 -0.016 0.000 0.243 258 I C 2.346 178.426 176.117 -0.063 0.000 1.080 258 I CA 1.184 62.377 61.300 -0.177 0.000 1.339 258 I CB -0.234 37.630 38.000 -0.225 0.000 1.039 258 I HN 0.094 nan 8.210 nan 0.000 0.409 259 E N 0.634 120.815 120.200 -0.032 0.000 2.031 259 E HA -0.213 4.128 4.350 -0.016 0.000 0.193 259 E C 2.273 178.879 176.600 0.009 0.000 0.994 259 E CA 1.213 57.617 56.400 0.007 0.000 0.800 259 E CB -0.434 29.270 29.700 0.007 0.000 0.752 259 E HN 0.469 nan 8.360 nan 0.000 0.447 260 R N 0.741 121.237 120.500 -0.008 0.000 2.112 260 R HA -0.141 4.190 4.340 -0.016 0.000 0.242 260 R C 2.390 178.686 176.300 -0.007 0.000 1.137 260 R CA 1.438 57.535 56.100 -0.005 0.000 0.944 260 R CB -0.179 30.112 30.300 -0.014 0.000 0.857 260 R HN 0.045 nan 8.270 nan 0.000 0.435 261 K N 0.265 120.650 120.400 -0.024 0.000 2.097 261 K HA -0.142 4.168 4.320 -0.016 0.000 0.206 261 K C 1.648 178.244 176.600 -0.007 0.000 1.049 261 K CA 1.214 57.487 56.287 -0.023 0.000 0.933 261 K CB -0.439 32.035 32.500 -0.044 0.000 0.717 261 K HN 0.110 nan 8.250 nan 0.000 0.442 262 N N -0.111 118.589 118.700 -0.001 0.000 2.550 262 N HA -0.103 4.628 4.740 -0.016 0.000 0.186 262 N C 1.581 177.110 175.510 0.032 0.000 1.110 262 N CA 0.660 53.722 53.050 0.020 0.000 0.912 262 N CB -0.124 38.383 38.487 0.034 0.000 0.968 262 N HN 0.188 nan 8.380 nan 0.000 0.448 263 F N -0.155 119.812 119.950 0.028 0.000 2.220 263 F HA 0.178 4.696 4.527 -0.016 0.000 0.290 263 F C 1.697 177.510 175.800 0.021 0.000 1.080 263 F CA 0.682 58.701 58.000 0.031 0.000 1.318 263 F CB -0.655 38.365 39.000 0.033 0.000 1.063 263 F HN 0.161 nan 8.300 nan 0.000 0.498 264 N N 1.381 120.089 118.700 0.013 0.000 2.295 264 N HA -0.005 4.725 4.740 -0.016 0.000 0.221 264 N C 0.816 176.330 175.510 0.007 0.000 1.129 264 N CA 0.640 53.695 53.050 0.008 0.000 0.836 264 N CB -0.832 37.657 38.487 0.004 0.000 1.040 264 N HN 0.740 nan 8.380 nan 0.000 0.494 265 N N 1.475 120.181 118.700 0.010 0.000 2.494 265 N HA -0.139 4.592 4.740 -0.016 0.000 0.182 265 N C -0.319 175.197 175.510 0.009 0.000 1.076 265 N CA 0.519 53.575 53.050 0.009 0.000 0.908 265 N CB -0.054 38.440 38.487 0.012 0.000 0.967 265 N HN 0.002 nan 8.380 nan 0.000 0.449 266 D N -0.701 119.705 120.400 0.009 0.000 3.079 266 D HA -0.185 4.445 4.640 -0.016 0.000 0.214 266 D C -0.310 175.996 176.300 0.009 0.000 1.145 266 D CA 0.614 54.619 54.000 0.008 0.000 0.958 266 D CB -1.327 39.477 40.800 0.006 0.000 1.117 266 D HN 0.375 nan 8.370 nan 0.000 0.416 267 L N 0.000 121.230 121.223 0.012 0.000 2.949 267 L HA 0.000 4.331 4.340 -0.016 0.000 0.249 267 L CA 0.000 54.849 54.840 0.014 0.000 0.813 267 L CB 0.000 42.069 42.059 0.016 0.000 0.961 267 L HN 0.000 nan 8.230 nan 0.000 0.502