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 3lsz_1_D DATA FIRST_RESID 2 DATA SEQUENCE LKIYGVYRSR ASRPLWLLAE LDLPFEHVPV IQANRVAHPH XXEAPLNTAS DATA SEQUENCE AAYLAVNPLG QIPCLEEEGL ILTESLAITL HIARTQGGQL GPRSEPEDAL DATA SEQUENCE XVSWSLFAAT AVEPPALEIQ LIQRSGGGTS PEGQAAIAIA AERLRRPLAR DATA SEQUENCE LERHFAAEDY LVGGRFTVAD LNLAETLRYG QAHPALLEPF PAVAAWLDRC DATA SEQUENCE QSRPAFRLXX ERRAAE 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.956 176.870 0.144 0.000 1.165 2 L CA 0.000 54.913 54.840 0.121 0.000 0.813 2 L CB 0.000 42.136 42.059 0.129 0.000 0.961 3 K N 6.337 126.801 120.400 0.107 0.000 2.244 3 K HA 0.741 5.061 4.320 -0.000 0.000 0.260 3 K C -1.017 175.602 176.600 0.031 0.000 0.951 3 K CA -0.805 55.509 56.287 0.045 0.000 0.826 3 K CB 2.360 34.831 32.500 -0.049 0.000 1.108 3 K HN 0.359 nan 8.250 nan 0.000 0.433 4 I N 3.799 124.383 120.570 0.023 0.000 2.389 4 I HA 0.241 4.411 4.170 -0.000 0.000 0.288 4 I C -0.796 175.350 176.117 0.047 0.000 0.999 4 I CA -0.776 60.550 61.300 0.044 0.000 1.129 4 I CB 0.924 38.881 38.000 -0.071 0.000 1.288 4 I HN 0.550 nan 8.210 nan 0.000 0.444 5 Y N 3.689 124.096 120.300 0.180 0.000 2.326 5 Y HA 0.649 5.198 4.550 -0.000 0.000 0.337 5 Y C 0.959 176.930 175.900 0.119 0.000 1.023 5 Y CA -0.238 57.977 58.100 0.193 0.000 1.143 5 Y CB 1.774 40.426 38.460 0.321 0.000 1.183 5 Y HN 0.760 nan 8.280 nan 0.000 0.485 6 G N 0.964 109.894 108.800 0.216 0.000 2.653 6 G HA2 0.197 4.157 3.960 -0.000 0.000 0.656 6 G HA3 0.197 4.157 3.960 -0.000 0.000 0.656 6 G C -1.093 173.914 174.900 0.179 0.000 1.419 6 G CA -0.807 44.364 45.100 0.119 0.000 0.862 6 G HN 0.868 nan 8.290 nan 0.000 0.639 7 V N 0.760 120.741 119.914 0.112 0.000 3.185 7 V HA 0.480 4.600 4.120 -0.000 0.000 0.305 7 V C 1.542 177.693 176.094 0.094 0.000 1.090 7 V CA -0.021 62.376 62.300 0.161 0.000 1.107 7 V CB 0.483 32.376 31.823 0.116 0.000 1.061 7 V HN 0.776 nan 8.190 nan 0.000 0.480 8 Y N 0.420 120.796 120.300 0.127 0.000 2.274 8 Y HA 0.017 4.567 4.550 0.000 0.000 0.290 8 Y C 2.290 178.205 175.900 0.025 0.000 1.145 8 Y CA 1.543 59.674 58.100 0.052 0.000 1.203 8 Y CB -0.081 38.397 38.460 0.029 0.000 0.984 8 Y HN 0.517 nan 8.280 nan 0.000 0.533 9 R N 1.186 121.789 120.500 0.171 0.000 4.779 9 R HA 0.136 4.476 4.340 -0.000 0.000 0.217 9 R C -0.203 176.147 176.300 0.083 0.000 1.934 9 R CA 0.324 56.486 56.100 0.104 0.000 1.623 9 R CB -0.434 29.919 30.300 0.087 0.000 1.364 9 R HN 0.212 nan 8.270 nan 0.000 0.799 10 S N -2.162 113.579 115.700 0.069 0.000 2.703 10 S HA 0.231 4.701 4.470 -0.000 0.000 0.273 10 S C 0.388 175.018 174.600 0.051 0.000 1.178 10 S CA -1.121 57.121 58.200 0.070 0.000 0.838 10 S CB 1.169 64.404 63.200 0.057 0.000 1.178 10 S HN 0.277 nan 8.310 nan 0.000 0.494 11 R N 0.233 120.776 120.500 0.072 0.000 2.328 11 R HA 0.115 4.455 4.340 -0.000 0.000 0.207 11 R C 2.021 178.340 176.300 0.030 0.000 1.056 11 R CA 0.890 57.026 56.100 0.060 0.000 1.016 11 R CB -0.735 29.624 30.300 0.099 0.000 0.872 11 R HN 0.705 nan 8.270 nan 0.000 0.471 12 A N 1.086 123.909 122.820 0.006 0.000 2.172 12 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 12 A C 2.138 179.656 177.584 -0.110 0.000 1.154 12 A CA 1.430 53.437 52.037 -0.049 0.000 0.701 12 A CB -0.339 18.624 19.000 -0.062 0.000 0.789 12 A HN 0.398 nan 8.150 nan 0.000 0.465 13 S N 0.108 115.775 115.700 -0.055 0.000 2.442 13 S HA -0.210 4.260 4.470 -0.000 0.000 0.236 13 S C 1.877 176.536 174.600 0.099 0.000 1.007 13 S CA 1.194 59.390 58.200 -0.006 0.000 0.965 13 S CB -0.365 62.866 63.200 0.053 0.000 0.773 13 S HN 0.668 nan 8.310 nan 0.000 0.504 14 R N 2.016 122.566 120.500 0.083 0.000 2.061 14 R HA 0.051 4.391 4.340 -0.000 0.000 0.230 14 R C -0.411 175.910 176.300 0.036 0.000 1.140 14 R CA 1.583 57.750 56.100 0.112 0.000 0.940 14 R CB -1.501 28.838 30.300 0.065 0.000 0.839 14 R HN 0.441 nan 8.270 nan 0.000 0.429 15 P HA -0.111 nan 4.420 nan 0.000 0.221 15 P C 1.177 178.373 177.300 -0.174 0.000 1.150 15 P CA 1.220 64.254 63.100 -0.111 0.000 0.800 15 P CB 0.043 31.667 31.700 -0.126 0.000 0.787 16 L N -1.811 119.301 121.223 -0.185 0.000 2.093 16 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 16 L C 2.716 179.629 176.870 0.072 0.000 1.085 16 L CA 1.240 55.946 54.840 -0.223 0.000 0.755 16 L CB -1.017 40.780 42.059 -0.438 0.000 0.904 16 L HN 0.085 nan 8.230 nan 0.000 0.435 17 W N 0.915 122.188 121.300 -0.045 0.000 2.381 17 W HA -0.199 4.461 4.660 0.000 0.000 0.301 17 W C 2.170 178.714 176.519 0.040 0.000 1.205 17 W CA 1.203 58.571 57.345 0.038 0.000 1.285 17 W CB -0.586 28.936 29.460 0.102 0.000 1.133 17 W HN 0.080 nan 8.180 nan 0.000 0.521 18 L N 0.884 122.145 121.223 0.064 0.000 2.056 18 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 18 L C 2.450 179.316 176.870 -0.007 0.000 1.078 18 L CA 1.924 56.724 54.840 -0.067 0.000 0.749 18 L CB -1.146 40.831 42.059 -0.137 0.000 0.901 18 L HN -0.014 nan 8.230 nan 0.000 0.433 19 L N -0.695 120.491 121.223 -0.061 0.000 2.131 19 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 19 L C 2.588 179.513 176.870 0.092 0.000 1.092 19 L CA 1.063 55.859 54.840 -0.073 0.000 0.759 19 L CB -0.791 41.023 42.059 -0.408 0.000 0.903 19 L HN 0.386 nan 8.230 nan 0.000 0.435 20 A N -0.628 122.285 122.820 0.156 0.000 1.929 20 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 20 A C 2.211 179.901 177.584 0.177 0.000 1.176 20 A CA 1.060 53.215 52.037 0.198 0.000 0.628 20 A CB -0.244 18.893 19.000 0.228 0.000 0.816 20 A HN 0.310 nan 8.150 nan 0.000 0.444 21 E N 0.168 120.488 120.200 0.200 0.000 2.110 21 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 21 E C 1.735 178.393 176.600 0.097 0.000 0.988 21 E CA 1.094 57.591 56.400 0.161 0.000 0.804 21 E CB -0.278 29.514 29.700 0.153 0.000 0.745 21 E HN 0.688 nan 8.360 nan 0.000 0.458 22 L N 0.385 121.653 121.223 0.075 0.000 2.592 22 L HA 0.044 4.384 4.340 -0.000 0.000 0.227 22 L C 0.447 177.357 176.870 0.067 0.000 1.127 22 L CA -0.058 54.814 54.840 0.053 0.000 0.884 22 L CB -0.211 41.863 42.059 0.026 0.000 1.065 22 L HN 0.016 nan 8.230 nan 0.000 0.457 23 D N 1.183 121.639 120.400 0.092 0.000 2.701 23 D HA -0.219 4.421 4.640 -0.000 0.000 0.235 23 D C -0.238 176.125 176.300 0.105 0.000 1.155 23 D CA 0.622 54.681 54.000 0.099 0.000 0.649 23 D CB -0.939 39.903 40.800 0.069 0.000 1.050 23 D HN 0.197 nan 8.370 nan 0.000 0.425 24 L N 0.539 121.843 121.223 0.135 0.000 2.312 24 L HA 0.477 4.817 4.340 -0.000 0.000 0.281 24 L C -1.386 175.634 176.870 0.249 0.000 1.070 24 L CA -1.659 53.268 54.840 0.146 0.000 0.805 24 L CB 1.055 43.181 42.059 0.112 0.000 1.174 24 L HN 0.030 nan 8.230 nan 0.000 0.434 25 P HA 0.314 nan 4.420 nan 0.000 0.275 25 P C -1.186 176.253 177.300 0.230 0.000 1.228 25 P CA -0.045 63.124 63.100 0.115 0.000 0.786 25 P CB 0.955 32.678 31.700 0.040 0.000 0.927 26 F N -2.305 117.656 119.950 0.018 0.000 2.741 26 F HA 0.476 5.003 4.527 -0.000 0.000 0.311 26 F C -1.256 174.555 175.800 0.020 0.000 1.149 26 F CA -1.305 56.703 58.000 0.014 0.000 0.930 26 F CB 1.361 40.364 39.000 0.005 0.000 1.312 26 F HN 0.239 nan 8.300 nan 0.000 0.450 27 E N 1.593 121.876 120.200 0.138 0.000 2.115 27 E HA 0.149 4.499 4.350 -0.000 0.000 0.282 27 E C -1.412 175.298 176.600 0.184 0.000 0.987 27 E CA -0.530 55.888 56.400 0.030 0.000 0.797 27 E CB 0.579 30.286 29.700 0.013 0.000 1.086 27 E HN 0.797 nan 8.360 nan 0.000 0.397 28 H N 4.056 123.115 119.070 -0.018 0.000 2.552 28 H HA 0.314 4.870 4.556 -0.000 0.000 0.311 28 H C -1.089 174.222 175.328 -0.027 0.000 1.071 28 H CA -0.881 55.225 56.048 0.096 0.000 1.307 28 H CB 0.914 30.770 29.762 0.158 0.000 1.416 28 H HN 0.209 nan 8.280 nan 0.000 0.464 29 V N 8.798 128.679 119.914 -0.054 0.000 2.293 29 V HA 0.173 4.293 4.120 -0.000 0.000 0.275 29 V C -1.945 174.033 176.094 -0.194 0.000 1.021 29 V CA -1.587 60.593 62.300 -0.200 0.000 0.815 29 V CB 1.202 32.829 31.823 -0.327 0.000 1.025 29 V HN 0.809 nan 8.190 nan 0.000 0.448 30 P HA 0.063 nan 4.420 nan 0.000 0.235 30 P C -0.033 177.216 177.300 -0.084 0.000 1.720 30 P CA 0.161 63.108 63.100 -0.254 0.000 1.003 30 P CB 0.185 31.717 31.700 -0.280 0.000 1.968 31 V N 3.908 123.795 119.914 -0.045 0.000 2.521 31 V HA 0.105 4.225 4.120 -0.000 0.000 0.286 31 V C 1.160 177.184 176.094 -0.116 0.000 1.034 31 V CA -0.219 62.007 62.300 -0.124 0.000 1.045 31 V CB 0.872 32.490 31.823 -0.342 0.000 0.974 31 V HN 0.333 nan 8.190 nan 0.000 0.480 32 I N 3.502 124.011 120.570 -0.101 0.000 2.577 32 I HA 0.414 4.584 4.170 -0.000 0.000 0.305 32 I C 0.197 176.266 176.117 -0.079 0.000 0.986 32 I CA -0.870 60.392 61.300 -0.062 0.000 1.189 32 I CB 1.916 39.896 38.000 -0.033 0.000 1.355 32 I HN 0.638 nan 8.210 nan 0.000 0.476 33 Q N 4.460 124.233 119.800 -0.045 0.000 2.300 33 Q HA 0.149 4.489 4.340 -0.000 0.000 0.280 33 Q C 0.949 176.923 176.000 -0.044 0.000 1.033 33 Q CA 0.610 56.390 55.803 -0.037 0.000 0.903 33 Q CB 1.017 29.751 28.738 -0.008 0.000 1.195 33 Q HN 0.726 nan 8.270 nan 0.000 0.386 34 A N 3.450 126.241 122.820 -0.049 0.000 1.940 34 A HA -0.255 4.065 4.320 -0.000 0.000 0.219 34 A C 1.552 179.097 177.584 -0.064 0.000 1.176 34 A CA 1.850 53.847 52.037 -0.067 0.000 0.631 34 A CB -0.605 18.356 19.000 -0.066 0.000 0.814 34 A HN 0.923 nan 8.150 nan 0.000 0.446 35 N N -0.197 118.477 118.700 -0.043 0.000 2.573 35 N HA -0.125 4.615 4.740 -0.000 0.000 0.187 35 N C 1.097 176.584 175.510 -0.038 0.000 1.107 35 N CA 0.852 53.878 53.050 -0.041 0.000 0.918 35 N CB -0.433 38.040 38.487 -0.024 0.000 0.966 35 N HN 0.582 nan 8.380 nan 0.000 0.448 36 R N -0.082 120.398 120.500 -0.033 0.000 2.393 36 R HA 0.293 4.633 4.340 -0.000 0.000 0.244 36 R C -0.449 175.833 176.300 -0.030 0.000 0.920 36 R CA -0.109 55.977 56.100 -0.024 0.000 1.076 36 R CB 0.890 31.184 30.300 -0.010 0.000 1.119 36 R HN 0.019 nan 8.270 nan 0.000 0.524 37 V N 0.362 120.248 119.914 -0.048 0.000 2.495 37 V HA 0.291 4.411 4.120 -0.000 0.000 0.298 37 V C 1.001 177.050 176.094 -0.075 0.000 1.031 37 V CA -0.444 61.828 62.300 -0.047 0.000 0.871 37 V CB 1.605 33.396 31.823 -0.053 0.000 0.988 37 V HN 0.182 nan 8.190 nan 0.000 0.432 38 A N 3.293 126.085 122.820 -0.047 0.000 1.859 38 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 38 A C 0.804 178.176 177.584 -0.352 0.000 1.198 38 A CA 1.734 53.702 52.037 -0.115 0.000 0.629 38 A CB -0.442 18.607 19.000 0.082 0.000 0.830 38 A HN 0.929 nan 8.150 nan 0.000 0.446 39 H N -1.932 117.116 119.070 -0.037 0.000 2.716 39 H HA 0.370 4.926 4.556 -0.000 0.000 0.260 39 H C -2.219 173.051 175.328 -0.096 0.000 1.280 39 H CA -1.633 54.388 56.048 -0.045 0.000 1.506 39 H CB 0.895 30.652 29.762 -0.008 0.000 1.514 39 H HN 0.170 nan 8.280 nan 0.000 0.502 40 P HA -0.212 nan 4.420 nan 0.000 0.219 40 P C 0.078 177.157 177.300 -0.367 0.000 1.145 40 P CA 1.565 64.475 63.100 -0.318 0.000 0.813 40 P CB 0.282 31.677 31.700 -0.508 0.000 0.771 45 A N 2.013 124.854 122.820 0.035 0.000 2.448 45 A HA 0.441 4.761 4.320 -0.000 0.000 0.239 45 A C -1.895 175.700 177.584 0.020 0.000 1.080 45 A CA -0.600 51.453 52.037 0.027 0.000 0.779 45 A CB -0.534 18.480 19.000 0.022 0.000 1.026 45 A HN 0.361 nan 8.150 nan 0.000 0.499 46 P HA 0.232 nan 4.420 nan 0.000 0.274 46 P C -0.470 176.832 177.300 0.003 0.000 1.231 46 P CA -0.573 62.529 63.100 0.004 0.000 0.790 46 P CB 0.500 32.197 31.700 -0.005 0.000 0.951 47 L N 3.102 124.332 121.223 0.012 0.000 2.628 47 L HA 0.013 4.353 4.340 -0.000 0.000 0.274 47 L C 0.288 177.142 176.870 -0.028 0.000 1.209 47 L CA 0.965 55.818 54.840 0.022 0.000 0.930 47 L CB -1.387 40.701 42.059 0.049 0.000 1.183 47 L HN 0.612 nan 8.230 nan 0.000 0.492 48 N N 0.069 118.747 118.700 -0.036 0.000 2.697 48 N HA 0.431 5.171 4.740 -0.000 0.000 0.272 48 N C 0.539 175.980 175.510 -0.114 0.000 1.381 48 N CA -0.244 52.749 53.050 -0.096 0.000 0.797 48 N CB 0.666 39.110 38.487 -0.072 0.000 1.523 48 N HN 0.389 nan 8.380 nan 0.000 0.518 49 T N -4.309 110.161 114.554 -0.141 0.000 2.996 49 T HA -0.060 4.290 4.350 -0.000 0.000 0.271 49 T C 1.289 176.062 174.700 0.122 0.000 1.126 49 T CA 0.954 63.028 62.100 -0.042 0.000 1.103 49 T CB -0.558 68.296 68.868 -0.023 0.000 0.870 49 T HN 0.664 nan 8.240 nan 0.000 0.528 50 A N 0.715 123.580 122.820 0.074 0.000 2.348 50 A HA 0.527 4.847 4.320 -0.000 0.000 0.224 50 A C 1.232 178.950 177.584 0.223 0.000 1.227 50 A CA -0.454 51.664 52.037 0.136 0.000 0.885 50 A CB 0.119 19.148 19.000 0.047 0.000 0.933 50 A HN 0.418 nan 8.150 nan 0.000 0.506 51 S N 0.591 116.395 115.700 0.173 0.000 2.533 51 S HA 0.346 4.816 4.470 -0.000 0.000 0.282 51 S C 1.577 176.284 174.600 0.178 0.000 1.304 51 S CA 0.166 58.480 58.200 0.190 0.000 1.063 51 S CB 1.354 64.644 63.200 0.150 0.000 0.881 51 S HN 0.639 nan 8.310 nan 0.000 0.493 52 A N 3.543 126.445 122.820 0.138 0.000 1.940 52 A HA -0.062 4.258 4.320 -0.000 0.000 0.219 52 A C 2.260 179.881 177.584 0.062 0.000 1.176 52 A CA 1.725 53.808 52.037 0.077 0.000 0.631 52 A CB -0.971 18.055 19.000 0.044 0.000 0.814 52 A HN 0.949 nan 8.150 nan 0.000 0.446 53 A N -2.050 120.823 122.820 0.088 0.000 2.015 53 A HA -0.054 4.266 4.320 -0.000 0.000 0.219 53 A C 2.077 179.712 177.584 0.084 0.000 1.163 53 A CA 1.615 53.700 52.037 0.080 0.000 0.646 53 A CB -0.570 18.491 19.000 0.102 0.000 0.806 53 A HN 0.711 nan 8.150 nan 0.000 0.448 54 Y N -0.045 120.253 120.300 -0.004 0.000 2.347 54 Y HA 0.144 4.694 4.550 0.000 0.000 0.294 54 Y C 1.760 177.613 175.900 -0.079 0.000 1.117 54 Y CA 0.907 58.973 58.100 -0.056 0.000 1.184 54 Y CB -0.160 38.285 38.460 -0.025 0.000 1.047 54 Y HN 0.169 nan 8.280 nan 0.000 0.546 55 L N -0.093 121.086 121.223 -0.074 0.000 2.353 55 L HA -0.174 4.166 4.340 -0.000 0.000 0.220 55 L C 2.498 179.257 176.870 -0.185 0.000 1.133 55 L CA 0.971 55.731 54.840 -0.134 0.000 0.798 55 L CB -0.693 41.360 42.059 -0.010 0.000 0.922 55 L HN 0.317 nan 8.230 nan 0.000 0.445 56 A N -0.745 121.978 122.820 -0.161 0.000 2.066 56 A HA -0.033 4.287 4.320 -0.000 0.000 0.218 56 A C 2.211 179.669 177.584 -0.211 0.000 1.157 56 A CA 1.085 53.041 52.037 -0.136 0.000 0.670 56 A CB -0.239 18.716 19.000 -0.076 0.000 0.804 56 A HN 0.204 nan 8.150 nan 0.000 0.453 57 V N -0.003 119.683 119.914 -0.379 0.000 2.403 57 V HA 0.031 4.151 4.120 -0.000 0.000 0.239 57 V C 0.730 176.534 176.094 -0.484 0.000 1.041 57 V CA 1.428 63.438 62.300 -0.482 0.000 1.051 57 V CB -0.492 30.847 31.823 -0.807 0.000 0.704 57 V HN 0.640 nan 8.190 nan 0.000 0.472 58 N N 0.169 118.469 118.700 -0.667 0.000 2.573 58 N HA 0.308 5.048 4.740 -0.000 0.000 0.262 58 N C -2.349 172.986 175.510 -0.292 0.000 1.029 58 N CA -2.087 50.708 53.050 -0.425 0.000 0.882 58 N CB 2.024 40.266 38.487 -0.409 0.000 1.204 58 N HN -0.042 nan 8.380 nan 0.000 0.519 59 P HA -0.097 nan 4.420 nan 0.000 0.223 59 P C 1.200 178.470 177.300 -0.049 0.000 1.144 59 P CA 0.430 63.472 63.100 -0.098 0.000 0.783 59 P CB 0.377 32.032 31.700 -0.075 0.000 0.771 60 L N -1.070 120.127 121.223 -0.042 0.000 2.395 60 L HA 0.253 4.593 4.340 -0.000 0.000 0.218 60 L C 1.239 178.135 176.870 0.044 0.000 1.130 60 L CA 1.268 56.109 54.840 0.001 0.000 0.826 60 L CB -1.377 40.685 42.059 0.005 0.000 0.941 60 L HN 0.158 nan 8.230 nan 0.000 0.451 61 G N 0.401 109.243 108.800 0.071 0.000 2.272 61 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.280 61 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.280 61 G C 0.055 175.078 174.900 0.205 0.000 1.067 61 G CA 0.547 45.758 45.100 0.184 0.000 0.902 61 G HN 0.512 nan 8.290 nan 0.000 0.500 62 Q N -1.135 118.813 119.800 0.246 0.000 2.456 62 Q HA 0.755 5.095 4.340 -0.000 0.000 0.283 62 Q C 0.324 176.461 176.000 0.228 0.000 1.084 62 Q CA -1.042 54.865 55.803 0.174 0.000 0.801 62 Q CB 2.356 31.158 28.738 0.108 0.000 1.434 62 Q HN 0.655 nan 8.270 nan 0.000 0.419 63 I N -1.719 118.925 120.570 0.124 0.000 2.693 63 I HA 0.733 4.903 4.170 -0.000 0.000 0.303 63 I C -2.517 173.662 176.117 0.103 0.000 1.025 63 I CA -2.531 58.843 61.300 0.123 0.000 1.086 63 I CB 1.790 39.803 38.000 0.023 0.000 1.268 63 I HN 0.421 nan 8.210 nan 0.000 0.440 64 P HA 0.284 nan 4.420 nan 0.000 0.279 64 P C -1.258 176.147 177.300 0.174 0.000 1.276 64 P CA -0.354 62.827 63.100 0.136 0.000 0.801 64 P CB 1.868 33.615 31.700 0.078 0.000 1.127 65 C N 1.295 120.739 119.300 0.241 0.000 2.985 65 C HA 0.659 5.119 4.460 -0.000 0.000 0.332 65 C C -0.950 174.211 174.990 0.285 0.000 1.164 65 C CA -0.617 58.526 59.018 0.209 0.000 1.347 65 C CB 0.361 28.190 27.740 0.149 0.000 1.764 65 C HN 0.691 nan 8.230 nan 0.000 0.489 66 L N 4.390 125.721 121.223 0.179 0.000 2.334 66 L HA 0.766 5.106 4.340 -0.000 0.000 0.276 66 L C -0.530 176.445 176.870 0.175 0.000 1.014 66 L CA 0.045 54.992 54.840 0.178 0.000 0.815 66 L CB 1.450 43.570 42.059 0.101 0.000 1.268 66 L HN 0.869 nan 8.230 nan 0.000 0.428 67 E N 4.182 124.511 120.200 0.215 0.000 2.241 67 E HA 0.355 4.705 4.350 -0.000 0.000 0.263 67 E C -1.791 174.889 176.600 0.134 0.000 0.882 67 E CA -0.487 56.022 56.400 0.182 0.000 0.769 67 E CB 1.533 31.418 29.700 0.308 0.000 1.185 67 E HN 0.737 nan 8.360 nan 0.000 0.415 68 E N 2.325 122.582 120.200 0.096 0.000 2.334 68 E HA 0.340 4.690 4.350 -0.000 0.000 0.280 68 E C -0.697 175.945 176.600 0.070 0.000 0.899 68 E CA -0.518 55.937 56.400 0.091 0.000 0.813 68 E CB 0.814 30.583 29.700 0.115 0.000 1.318 68 E HN 0.576 nan 8.360 nan 0.000 0.399 69 E N 1.975 122.212 120.200 0.062 0.000 1.839 69 E HA -0.084 4.266 4.350 -0.000 0.000 0.229 69 E C 0.929 177.552 176.600 0.037 0.000 1.512 69 E CA 1.570 57.998 56.400 0.047 0.000 0.767 69 E CB -2.239 27.489 29.700 0.046 0.000 0.942 69 E HN 1.999 nan 8.360 nan 0.000 0.301 70 G N -0.727 108.090 108.800 0.029 0.000 2.176 70 G HA2 0.149 4.109 3.960 -0.000 0.000 0.252 70 G HA3 0.149 4.109 3.960 -0.000 0.000 0.252 70 G C 0.226 175.129 174.900 0.005 0.000 1.024 70 G CA 0.619 45.729 45.100 0.016 0.000 0.755 70 G HN 2.109 nan 8.290 nan 0.000 0.507 71 L N -0.118 121.108 121.223 0.005 0.000 2.562 71 L HA 0.760 5.100 4.340 -0.000 0.000 0.266 71 L C -0.829 176.031 176.870 -0.016 0.000 0.949 71 L CA -1.011 53.815 54.840 -0.022 0.000 0.879 71 L CB 1.523 43.554 42.059 -0.046 0.000 1.278 71 L HN 0.117 nan 8.230 nan 0.000 0.404 72 I N 5.771 126.321 120.570 -0.033 0.000 2.382 72 I HA 0.463 4.633 4.170 -0.000 0.000 0.286 72 I C -1.226 174.861 176.117 -0.050 0.000 1.002 72 I CA -0.691 60.591 61.300 -0.030 0.000 1.135 72 I CB 1.854 39.823 38.000 -0.052 0.000 1.288 72 I HN 0.479 nan 8.210 nan 0.000 0.448 73 L N 7.445 128.645 121.223 -0.039 0.000 2.381 73 L HA 0.585 4.925 4.340 -0.000 0.000 0.274 73 L C 0.209 177.072 176.870 -0.012 0.000 0.988 73 L CA 0.088 54.897 54.840 -0.053 0.000 0.824 73 L CB 1.925 43.919 42.059 -0.107 0.000 1.263 73 L HN 0.710 nan 8.230 nan 0.000 0.410 74 T N 0.650 115.196 114.554 -0.013 0.000 2.922 74 T HA 0.721 5.071 4.350 -0.000 0.000 0.281 74 T C -0.856 173.855 174.700 0.018 0.000 1.005 74 T CA -0.555 61.552 62.100 0.012 0.000 0.982 74 T CB 1.323 70.193 68.868 0.003 0.000 1.158 74 T HN 0.587 nan 8.240 nan 0.000 0.566 75 E N 0.128 120.349 120.200 0.034 0.000 7.230 75 E HA -0.139 4.211 4.350 -0.000 0.000 0.212 75 E C 1.048 177.672 176.600 0.041 0.000 0.998 75 E CA 0.676 57.098 56.400 0.037 0.000 1.594 75 E CB -1.495 28.220 29.700 0.026 0.000 0.917 75 E HN 0.967 nan 8.360 nan 0.000 0.275 76 S N 2.188 117.918 115.700 0.050 0.000 2.380 76 S HA -0.225 4.245 4.470 -0.000 0.000 0.229 76 S C 1.894 176.516 174.600 0.035 0.000 1.043 76 S CA 1.667 59.894 58.200 0.044 0.000 1.038 76 S CB -0.176 63.057 63.200 0.055 0.000 0.872 76 S HN 0.545 nan 8.310 nan 0.000 0.456 77 L N 0.915 122.163 121.223 0.042 0.000 2.291 77 L HA 0.121 4.461 4.340 -0.000 0.000 0.214 77 L C 3.031 179.921 176.870 0.032 0.000 1.120 77 L CA 0.877 55.740 54.840 0.037 0.000 0.799 77 L CB -0.768 41.322 42.059 0.053 0.000 0.925 77 L HN 0.492 nan 8.230 nan 0.000 0.446 78 A N 0.330 123.171 122.820 0.034 0.000 1.975 78 A HA -0.014 4.306 4.320 -0.000 0.000 0.215 78 A C 2.189 179.805 177.584 0.054 0.000 1.170 78 A CA 0.694 52.753 52.037 0.036 0.000 0.656 78 A CB -0.312 18.701 19.000 0.022 0.000 0.821 78 A HN 0.274 nan 8.150 nan 0.000 0.449 79 I N 0.661 121.259 120.570 0.046 0.000 2.226 79 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 79 I C 2.883 179.035 176.117 0.058 0.000 1.100 79 I CA 1.862 63.201 61.300 0.065 0.000 1.374 79 I CB -0.559 37.466 38.000 0.041 0.000 1.057 79 I HN 0.524 nan 8.210 nan 0.000 0.413 80 T N -0.022 114.538 114.554 0.010 0.000 2.746 80 T HA -0.201 4.148 4.350 -0.000 0.000 0.267 80 T C 1.881 176.561 174.700 -0.033 0.000 1.039 80 T CA 1.056 63.135 62.100 -0.035 0.000 1.142 80 T CB -0.718 68.111 68.868 -0.065 0.000 0.866 80 T HN 0.194 nan 8.240 nan 0.000 0.444 81 L N 1.483 122.705 121.223 -0.002 0.000 2.017 81 L HA -0.027 4.312 4.340 -0.000 0.000 0.208 81 L C 2.480 179.361 176.870 0.018 0.000 1.073 81 L CA 2.211 57.051 54.840 -0.001 0.000 0.745 81 L CB -1.353 40.720 42.059 0.022 0.000 0.894 81 L HN 0.501 nan 8.230 nan 0.000 0.432 82 H N -0.570 118.484 119.070 -0.025 0.000 2.319 82 H HA -0.154 4.402 4.556 -0.000 0.000 0.299 82 H C 2.116 177.429 175.328 -0.024 0.000 1.092 82 H CA 2.522 58.559 56.048 -0.019 0.000 1.302 82 H CB -0.283 29.472 29.762 -0.012 0.000 1.373 82 H HN 0.447 nan 8.280 nan 0.000 0.497 83 I N 0.125 120.593 120.570 -0.170 0.000 2.252 83 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 83 I C 2.691 178.702 176.117 -0.177 0.000 1.102 83 I CA 0.999 62.170 61.300 -0.216 0.000 1.385 83 I CB -0.459 37.480 38.000 -0.103 0.000 1.064 83 I HN 0.455 nan 8.210 nan 0.000 0.414 84 A N 0.891 123.635 122.820 -0.127 0.000 1.969 84 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 84 A C 2.360 179.883 177.584 -0.101 0.000 1.169 84 A CA 1.261 53.235 52.037 -0.106 0.000 0.635 84 A CB -0.446 18.492 19.000 -0.103 0.000 0.810 84 A HN 0.342 nan 8.150 nan 0.000 0.445 85 R N -0.621 119.813 120.500 -0.110 0.000 2.153 85 R HA -0.045 4.295 4.340 -0.000 0.000 0.218 85 R C 2.083 178.320 176.300 -0.105 0.000 1.072 85 R CA 1.619 57.667 56.100 -0.086 0.000 0.990 85 R CB -0.438 29.829 30.300 -0.055 0.000 0.889 85 R HN 0.705 nan 8.270 nan 0.000 0.452 86 T N -2.795 111.651 114.554 -0.180 0.000 3.057 86 T HA 0.085 4.435 4.350 -0.000 0.000 0.254 86 T C 1.320 175.954 174.700 -0.110 0.000 1.094 86 T CA 0.304 62.306 62.100 -0.163 0.000 1.088 86 T CB 0.378 69.078 68.868 -0.281 0.000 0.934 86 T HN 0.164 nan 8.240 nan 0.000 0.497 87 Q N -0.640 119.097 119.800 -0.105 0.000 1.859 87 Q HA 0.298 4.638 4.340 -0.000 0.000 0.180 87 Q C 1.612 177.583 176.000 -0.049 0.000 0.765 87 Q CA 0.021 55.786 55.803 -0.062 0.000 0.888 87 Q CB 0.596 29.302 28.738 -0.054 0.000 1.230 87 Q HN 0.481 nan 8.270 nan 0.000 0.402 88 G N 0.243 109.006 108.800 -0.061 0.000 2.813 88 G HA2 0.329 4.289 3.960 -0.000 0.000 0.209 88 G HA3 0.329 4.289 3.960 -0.000 0.000 0.209 88 G C 0.908 175.789 174.900 -0.032 0.000 1.150 88 G CA 0.557 45.628 45.100 -0.049 0.000 0.785 88 G HN 0.443 nan 8.290 nan 0.000 0.535 89 G N 0.502 109.285 108.800 -0.028 0.000 2.591 89 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.298 89 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.298 89 G C 0.968 175.856 174.900 -0.020 0.000 1.195 89 G CA 0.738 45.828 45.100 -0.017 0.000 0.989 89 G HN 0.338 nan 8.290 nan 0.000 0.551 90 Q N -0.012 119.780 119.800 -0.013 0.000 2.436 90 Q HA 0.278 4.618 4.340 -0.000 0.000 0.209 90 Q C 2.608 178.586 176.000 -0.037 0.000 0.965 90 Q CA 0.906 56.698 55.803 -0.017 0.000 0.910 90 Q CB -0.167 28.568 28.738 -0.005 0.000 0.980 90 Q HN 0.479 nan 8.270 nan 0.000 0.491 91 L N -1.276 119.923 121.223 -0.041 0.000 2.395 91 L HA 0.123 4.463 4.340 -0.000 0.000 0.218 91 L C 1.192 177.996 176.870 -0.111 0.000 1.130 91 L CA 0.749 55.537 54.840 -0.086 0.000 0.826 91 L CB -0.645 41.375 42.059 -0.064 0.000 0.941 91 L HN 0.084 nan 8.230 nan 0.000 0.451 92 G N -0.948 107.807 108.800 -0.075 0.000 2.531 92 G HA2 0.493 4.453 3.960 -0.000 0.000 0.313 92 G HA3 0.493 4.453 3.960 -0.000 0.000 0.313 92 G C -2.563 172.307 174.900 -0.049 0.000 1.238 92 G CA -0.964 44.096 45.100 -0.067 0.000 0.994 92 G HN -0.103 nan 8.290 nan 0.000 0.493 93 P HA 0.239 nan 4.420 nan 0.000 0.274 93 P C -0.235 177.058 177.300 -0.012 0.000 1.231 93 P CA -0.280 62.810 63.100 -0.017 0.000 0.790 93 P CB 1.875 33.571 31.700 -0.007 0.000 0.951 94 R N 0.308 120.805 120.500 -0.004 0.000 2.334 94 R HA 0.184 4.524 4.340 -0.000 0.000 0.212 94 R C 0.628 176.929 176.300 0.002 0.000 0.897 94 R CA 0.198 56.298 56.100 -0.001 0.000 1.056 94 R CB 0.267 30.568 30.300 0.003 0.000 1.046 94 R HN 0.690 nan 8.270 nan 0.000 0.513 95 S N -1.701 114.001 115.700 0.003 0.000 2.615 95 S HA 0.137 4.607 4.470 -0.000 0.000 0.269 95 S C 0.398 175.001 174.600 0.004 0.000 1.161 95 S CA -0.974 57.228 58.200 0.004 0.000 0.817 95 S CB 1.818 65.021 63.200 0.006 0.000 1.131 95 S HN -0.079 nan 8.310 nan 0.000 0.467 96 E N 0.895 121.096 120.200 0.003 0.000 2.077 96 E HA -0.015 4.335 4.350 -0.000 0.000 0.193 96 E C -1.080 175.521 176.600 0.001 0.000 0.989 96 E CA 1.771 58.172 56.400 0.002 0.000 0.800 96 E CB -1.570 28.130 29.700 -0.000 0.000 0.746 96 E HN 0.495 nan 8.360 nan 0.000 0.452 97 P HA -0.091 nan 4.420 nan 0.000 0.217 97 P C 1.141 178.446 177.300 0.009 0.000 1.150 97 P CA 1.295 64.395 63.100 0.000 0.000 0.832 97 P CB -0.051 31.650 31.700 0.001 0.000 0.787 98 E N -0.637 119.573 120.200 0.016 0.000 2.072 98 E HA -0.204 4.146 4.350 -0.000 0.000 0.191 98 E C 1.854 178.470 176.600 0.028 0.000 0.985 98 E CA 0.888 57.306 56.400 0.029 0.000 0.801 98 E CB -0.541 29.173 29.700 0.023 0.000 0.750 98 E HN 0.321 nan 8.360 nan 0.000 0.452 99 D N 0.452 120.861 120.400 0.014 0.000 2.117 99 D HA -0.156 4.484 4.640 -0.000 0.000 0.197 99 D C 1.905 178.213 176.300 0.014 0.000 0.987 99 D CA 1.235 55.243 54.000 0.013 0.000 0.829 99 D CB 0.157 40.961 40.800 0.007 0.000 0.961 99 D HN 0.096 nan 8.370 nan 0.000 0.460 100 A N 1.081 123.903 122.820 0.004 0.000 1.902 100 A HA -0.048 4.272 4.320 -0.000 0.000 0.217 100 A C 1.786 179.357 177.584 -0.021 0.000 1.181 100 A CA 0.574 52.604 52.037 -0.012 0.000 0.623 100 A CB -0.661 18.325 19.000 -0.023 0.000 0.818 100 A HN 0.285 nan 8.150 nan 0.000 0.443 104 S N -0.490 115.194 115.700 -0.027 0.000 2.348 104 S HA -0.233 4.237 4.470 -0.000 0.000 0.221 104 S C 1.490 176.056 174.600 -0.058 0.000 1.033 104 S CA 2.635 60.764 58.200 -0.117 0.000 1.010 104 S CB -0.314 62.711 63.200 -0.291 0.000 0.891 104 S HN 0.621 nan 8.310 nan 0.000 0.442 105 W N 1.464 122.757 121.300 -0.012 0.000 2.350 105 W HA -0.061 4.599 4.660 -0.000 0.000 0.289 105 W C 2.893 179.487 176.519 0.125 0.000 1.215 105 W CA 0.798 58.158 57.345 0.025 0.000 1.236 105 W CB -0.395 29.034 29.460 -0.051 0.000 1.130 105 W HN 0.274 nan 8.180 nan 0.000 0.541 106 S N 0.473 116.345 115.700 0.285 0.000 2.368 106 S HA -0.138 4.332 4.470 -0.000 0.000 0.224 106 S C 1.742 176.434 174.600 0.154 0.000 1.029 106 S CA 1.016 59.331 58.200 0.191 0.000 0.988 106 S CB -0.545 62.725 63.200 0.116 0.000 0.838 106 S HN 0.190 nan 8.310 nan 0.000 0.462 107 L N 0.163 121.462 121.223 0.126 0.000 2.141 107 L HA -0.038 4.302 4.340 -0.000 0.000 0.209 107 L C 2.183 179.119 176.870 0.110 0.000 1.094 107 L CA 1.026 55.918 54.840 0.085 0.000 0.763 107 L CB -0.407 41.681 42.059 0.048 0.000 0.908 107 L HN 0.305 nan 8.230 nan 0.000 0.437 108 F N 0.806 120.768 119.950 0.019 0.000 2.113 108 F HA -0.178 4.349 4.527 -0.000 0.000 0.297 108 F C 2.396 178.243 175.800 0.078 0.000 1.103 108 F CA 1.230 59.245 58.000 0.025 0.000 1.248 108 F CB -0.330 38.681 39.000 0.017 0.000 0.999 108 F HN -0.022 nan 8.300 nan 0.000 0.475 109 A N 0.777 123.639 122.820 0.070 0.000 1.877 109 A HA -0.067 4.253 4.320 -0.000 0.000 0.216 109 A C 2.422 179.968 177.584 -0.063 0.000 1.186 109 A CA 1.974 53.990 52.037 -0.035 0.000 0.620 109 A CB -1.630 17.470 19.000 0.167 0.000 0.822 109 A HN 0.555 nan 8.150 nan 0.000 0.443 110 A N -0.724 122.099 122.820 0.003 0.000 1.930 110 A HA -0.025 4.295 4.320 -0.000 0.000 0.217 110 A C 2.370 179.936 177.584 -0.031 0.000 1.175 110 A CA 2.376 54.419 52.037 0.010 0.000 0.627 110 A CB -0.964 18.058 19.000 0.036 0.000 0.815 110 A HN 0.743 nan 8.150 nan 0.000 0.443 111 T N -4.106 110.409 114.554 -0.065 0.000 3.039 111 T HA 0.447 4.797 4.350 -0.000 0.000 0.250 111 T C 1.733 176.359 174.700 -0.123 0.000 1.052 111 T CA 1.088 63.146 62.100 -0.070 0.000 1.125 111 T CB 0.060 68.906 68.868 -0.037 0.000 0.908 111 T HN 0.414 nan 8.240 nan 0.000 0.473 112 A N 0.536 123.202 122.820 -0.257 0.000 2.035 112 A HA 0.555 4.875 4.320 -0.000 0.000 0.208 112 A C 2.250 179.654 177.584 -0.300 0.000 1.206 112 A CA 0.490 52.340 52.037 -0.312 0.000 0.773 112 A CB -0.093 18.605 19.000 -0.504 0.000 0.878 112 A HN 0.333 nan 8.150 nan 0.000 0.469 113 V N -0.680 119.028 119.914 -0.343 0.000 2.581 113 V HA -0.049 4.071 4.120 -0.000 0.000 0.240 113 V C 2.285 178.355 176.094 -0.041 0.000 1.054 113 V CA 1.417 63.608 62.300 -0.181 0.000 1.076 113 V CB -0.413 31.306 31.823 -0.174 0.000 0.748 113 V HN 0.620 nan 8.190 nan 0.000 0.474 114 E N 0.480 120.675 120.200 -0.009 0.000 2.077 114 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 114 E C -0.311 176.288 176.600 -0.002 0.000 0.989 114 E CA 1.724 58.168 56.400 0.075 0.000 0.800 114 E CB -0.743 29.026 29.700 0.114 0.000 0.746 114 E HN 0.470 nan 8.360 nan 0.000 0.452 115 P HA -0.120 nan 4.420 nan 0.000 0.214 115 P C -1.679 175.582 177.300 -0.064 0.000 1.163 115 P CA 2.203 65.267 63.100 -0.060 0.000 0.883 115 P CB -0.814 30.856 31.700 -0.050 0.000 0.788 116 P HA -0.109 nan 4.420 nan 0.000 0.216 116 P C 1.465 178.751 177.300 -0.023 0.000 1.153 116 P CA 1.820 64.900 63.100 -0.033 0.000 0.848 116 P CB -0.667 31.020 31.700 -0.020 0.000 0.787 117 A N -0.414 122.413 122.820 0.011 0.000 1.902 117 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 117 A C 2.133 179.720 177.584 0.005 0.000 1.181 117 A CA 1.510 53.590 52.037 0.072 0.000 0.623 117 A CB -1.700 17.406 19.000 0.176 0.000 0.818 117 A HN 0.171 nan 8.150 nan 0.000 0.443 118 L N -0.190 120.928 121.223 -0.175 0.000 2.083 118 L HA -0.123 4.217 4.340 -0.000 0.000 0.209 118 L C 2.186 178.911 176.870 -0.242 0.000 1.083 118 L CA 2.705 57.252 54.840 -0.488 0.000 0.752 118 L CB -0.578 41.128 42.059 -0.590 0.000 0.899 118 L HN 0.438 nan 8.230 nan 0.000 0.433 119 E N 0.055 120.171 120.200 -0.140 0.000 2.110 119 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 119 E C 2.095 178.656 176.600 -0.065 0.000 0.988 119 E CA 1.804 58.150 56.400 -0.091 0.000 0.804 119 E CB -0.388 29.272 29.700 -0.068 0.000 0.745 119 E HN 0.633 nan 8.360 nan 0.000 0.458 120 I N 0.347 120.888 120.570 -0.048 0.000 2.179 120 I HA -0.310 3.860 4.170 -0.000 0.000 0.242 120 I C 2.698 178.816 176.117 0.002 0.000 1.088 120 I CA 1.652 62.932 61.300 -0.032 0.000 1.357 120 I CB -0.354 37.637 38.000 -0.015 0.000 1.051 120 I HN 0.280 nan 8.210 nan 0.000 0.409 121 Q N 1.222 121.035 119.800 0.021 0.000 2.084 121 Q HA -0.197 4.143 4.340 -0.000 0.000 0.202 121 Q C 2.366 178.376 176.000 0.017 0.000 0.978 121 Q CA 1.543 57.380 55.803 0.056 0.000 0.844 121 Q CB -0.054 28.761 28.738 0.128 0.000 0.898 121 Q HN 0.499 nan 8.270 nan 0.000 0.426 122 L N 0.262 121.466 121.223 -0.031 0.000 2.083 122 L HA -0.197 4.143 4.340 -0.000 0.000 0.209 122 L C 2.352 179.213 176.870 -0.014 0.000 1.083 122 L CA 0.935 55.757 54.840 -0.030 0.000 0.752 122 L CB -0.347 41.677 42.059 -0.058 0.000 0.899 122 L HN 0.360 nan 8.230 nan 0.000 0.433 123 I N -0.716 119.844 120.570 -0.016 0.000 2.286 123 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 123 I C 2.546 178.666 176.117 0.005 0.000 1.104 123 I CA 1.139 62.432 61.300 -0.010 0.000 1.397 123 I CB -0.262 37.725 38.000 -0.020 0.000 1.072 123 I HN 0.325 nan 8.210 nan 0.000 0.417 124 Q N 0.535 120.344 119.800 0.016 0.000 2.170 124 Q HA -0.140 4.200 4.340 -0.000 0.000 0.203 124 Q C 1.932 177.949 176.000 0.029 0.000 0.976 124 Q CA 1.117 56.938 55.803 0.031 0.000 0.858 124 Q CB -0.101 28.668 28.738 0.051 0.000 0.907 124 Q HN 0.491 nan 8.270 nan 0.000 0.433 125 R N 0.828 121.343 120.500 0.026 0.000 2.317 125 R HA 0.084 4.423 4.340 -0.000 0.000 0.208 125 R C 0.782 177.091 176.300 0.015 0.000 0.914 125 R CA 0.070 56.184 56.100 0.024 0.000 1.060 125 R CB 0.373 30.691 30.300 0.030 0.000 1.015 125 R HN 0.133 nan 8.270 nan 0.000 0.498 126 S N -1.081 114.625 115.700 0.010 0.000 2.632 126 S HA 0.230 4.700 4.470 -0.000 0.000 0.267 126 S C 1.503 176.107 174.600 0.007 0.000 1.276 126 S CA -0.391 57.812 58.200 0.005 0.000 0.998 126 S CB 1.631 64.832 63.200 0.000 0.000 0.953 126 S HN 0.158 nan 8.310 nan 0.000 0.547 127 G N 0.595 109.397 108.800 0.004 0.000 2.476 127 G HA2 0.014 3.974 3.960 -0.000 0.000 0.218 127 G HA3 0.014 3.974 3.960 -0.000 0.000 0.218 127 G C 1.029 175.933 174.900 0.006 0.000 1.164 127 G CA 0.530 45.633 45.100 0.005 0.000 0.768 127 G HN 1.147 nan 8.290 nan 0.000 0.560 128 G N 0.032 108.835 108.800 0.005 0.000 3.518 128 G HA2 0.390 4.350 3.960 -0.000 0.000 0.273 128 G HA3 0.390 4.350 3.960 -0.000 0.000 0.273 128 G C 1.288 176.193 174.900 0.008 0.000 1.199 128 G CA 0.792 45.895 45.100 0.006 0.000 0.899 128 G HN 0.502 nan 8.290 nan 0.000 0.533 129 G N 0.887 109.693 108.800 0.010 0.000 2.422 129 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.218 129 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.218 129 G C 1.654 176.566 174.900 0.020 0.000 1.146 129 G CA 1.644 46.752 45.100 0.014 0.000 0.769 129 G HN 0.523 nan 8.290 nan 0.000 0.547 130 T N -2.049 112.517 114.554 0.020 0.000 3.163 130 T HA 0.416 4.766 4.350 -0.000 0.000 0.252 130 T C 0.938 175.651 174.700 0.020 0.000 1.056 130 T CA 0.315 62.430 62.100 0.024 0.000 0.947 130 T CB 0.368 69.250 68.868 0.022 0.000 1.016 130 T HN 0.153 nan 8.240 nan 0.000 0.554 131 S N 1.274 116.984 115.700 0.016 0.000 2.669 131 S HA 0.402 4.872 4.470 -0.000 0.000 0.270 131 S C -1.639 172.970 174.600 0.015 0.000 1.225 131 S CA -1.574 56.634 58.200 0.014 0.000 0.991 131 S CB 1.166 64.373 63.200 0.010 0.000 0.987 131 S HN -0.030 nan 8.310 nan 0.000 0.552 132 P HA -0.069 nan 4.420 nan 0.000 0.215 132 P C 0.867 178.175 177.300 0.013 0.000 1.153 132 P CA 1.313 64.422 63.100 0.015 0.000 0.853 132 P CB 0.060 31.767 31.700 0.013 0.000 0.788 133 E N -0.822 119.384 120.200 0.009 0.000 2.077 133 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 133 E C 2.312 178.914 176.600 0.004 0.000 0.989 133 E CA 1.248 57.652 56.400 0.006 0.000 0.800 133 E CB -0.937 28.765 29.700 0.004 0.000 0.746 133 E HN 0.251 nan 8.360 nan 0.000 0.452 134 G N 1.314 110.117 108.800 0.006 0.000 2.446 134 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.217 134 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.217 134 G C 1.483 176.386 174.900 0.005 0.000 1.168 134 G CA 0.893 45.995 45.100 0.005 0.000 0.771 134 G HN 0.226 nan 8.290 nan 0.000 0.551 135 Q N 0.162 119.972 119.800 0.017 0.000 2.170 135 Q HA 0.001 4.341 4.340 -0.000 0.000 0.203 135 Q C 2.719 178.729 176.000 0.016 0.000 0.976 135 Q CA 1.460 57.280 55.803 0.028 0.000 0.858 135 Q CB -0.274 28.489 28.738 0.042 0.000 0.907 135 Q HN 0.426 nan 8.270 nan 0.000 0.433 136 A N 0.533 123.359 122.820 0.011 0.000 1.929 136 A HA -0.008 4.312 4.320 -0.000 0.000 0.216 136 A C 2.245 179.824 177.584 -0.008 0.000 1.176 136 A CA 1.354 53.395 52.037 0.007 0.000 0.628 136 A CB -0.772 18.233 19.000 0.008 0.000 0.816 136 A HN 0.531 nan 8.150 nan 0.000 0.444 137 A N 0.007 122.819 122.820 -0.014 0.000 1.930 137 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 137 A C 2.092 179.647 177.584 -0.048 0.000 1.175 137 A CA 1.446 53.469 52.037 -0.024 0.000 0.627 137 A CB -0.571 18.416 19.000 -0.021 0.000 0.815 137 A HN 0.485 nan 8.150 nan 0.000 0.443 138 I N -0.269 120.260 120.570 -0.069 0.000 2.226 138 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 138 I C 2.949 178.947 176.117 -0.198 0.000 1.100 138 I CA 0.990 62.201 61.300 -0.149 0.000 1.374 138 I CB -0.315 37.575 38.000 -0.184 0.000 1.057 138 I HN 0.358 nan 8.210 nan 0.000 0.413 139 A N 0.870 123.621 122.820 -0.114 0.000 1.933 139 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 139 A C 2.286 179.855 177.584 -0.026 0.000 1.175 139 A CA 1.507 53.514 52.037 -0.051 0.000 0.628 139 A CB -0.738 18.273 19.000 0.019 0.000 0.814 139 A HN 0.393 nan 8.150 nan 0.000 0.444 140 I N -0.577 119.977 120.570 -0.026 0.000 2.286 140 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 140 I C 2.931 179.037 176.117 -0.018 0.000 1.104 140 I CA 0.893 62.186 61.300 -0.011 0.000 1.397 140 I CB -0.232 37.762 38.000 -0.010 0.000 1.072 140 I HN 0.351 nan 8.210 nan 0.000 0.417 141 A N 0.672 123.468 122.820 -0.041 0.000 1.933 141 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 141 A C 2.501 180.069 177.584 -0.027 0.000 1.175 141 A CA 1.757 53.769 52.037 -0.041 0.000 0.628 141 A CB -0.763 18.201 19.000 -0.061 0.000 0.814 141 A HN 0.424 nan 8.150 nan 0.000 0.444 142 A N -0.340 122.453 122.820 -0.045 0.000 1.969 142 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 142 A C 1.918 179.544 177.584 0.069 0.000 1.169 142 A CA 2.027 54.073 52.037 0.014 0.000 0.635 142 A CB -0.396 18.607 19.000 0.004 0.000 0.810 142 A HN 0.538 nan 8.150 nan 0.000 0.445 143 E N 0.513 120.744 120.200 0.052 0.000 2.150 143 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 143 E C 1.985 178.619 176.600 0.057 0.000 0.985 143 E CA 1.260 57.700 56.400 0.068 0.000 0.814 143 E CB -0.301 29.428 29.700 0.049 0.000 0.752 143 E HN 0.607 nan 8.360 nan 0.000 0.466 144 R N -0.389 120.130 120.500 0.032 0.000 2.193 144 R HA -0.018 4.322 4.340 -0.000 0.000 0.229 144 R C 1.898 178.210 176.300 0.020 0.000 1.110 144 R CA 1.043 57.154 56.100 0.019 0.000 0.988 144 R CB -0.186 30.114 30.300 -0.000 0.000 0.871 144 R HN 0.263 nan 8.270 nan 0.000 0.458 145 L N -0.243 121.002 121.223 0.036 0.000 2.567 145 L HA 0.092 4.432 4.340 -0.000 0.000 0.225 145 L C 2.438 179.323 176.870 0.026 0.000 1.119 145 L CA 0.093 54.948 54.840 0.024 0.000 0.871 145 L CB -0.163 41.922 42.059 0.044 0.000 1.036 145 L HN 0.116 nan 8.230 nan 0.000 0.459 146 R N 0.993 121.547 120.500 0.091 0.000 2.080 146 R HA -0.232 4.108 4.340 -0.000 0.000 0.236 146 R C 2.400 178.743 176.300 0.071 0.000 1.137 146 R CA 1.876 58.068 56.100 0.153 0.000 0.943 146 R CB -0.139 30.279 30.300 0.197 0.000 0.846 146 R HN 0.218 nan 8.270 nan 0.000 0.431 147 R N 0.308 120.845 120.500 0.062 0.000 2.080 147 R HA -0.076 4.264 4.340 -0.000 0.000 0.236 147 R C -0.728 175.603 176.300 0.053 0.000 1.137 147 R CA 1.881 58.016 56.100 0.058 0.000 0.943 147 R CB -1.013 29.321 30.300 0.057 0.000 0.846 147 R HN 0.323 nan 8.270 nan 0.000 0.431 148 P HA -0.148 nan 4.420 nan 0.000 0.217 148 P C 1.458 178.793 177.300 0.059 0.000 1.151 148 P CA 1.277 64.483 63.100 0.177 0.000 0.828 148 P CB -0.077 31.675 31.700 0.087 0.000 0.788 149 L N -0.396 120.724 121.223 -0.173 0.000 2.056 149 L HA -0.123 4.217 4.340 -0.000 0.000 0.207 149 L C 2.796 179.295 176.870 -0.619 0.000 1.078 149 L CA 1.578 56.094 54.840 -0.541 0.000 0.749 149 L CB -1.132 40.269 42.059 -1.097 0.000 0.901 149 L HN -0.053 nan 8.230 nan 0.000 0.433 150 A N -0.256 122.343 122.820 -0.368 0.000 1.933 150 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 150 A C 2.451 180.038 177.584 0.005 0.000 1.175 150 A CA 1.404 53.443 52.037 0.004 0.000 0.628 150 A CB -0.530 18.576 19.000 0.177 0.000 0.814 150 A HN 0.273 nan 8.150 nan 0.000 0.444 151 R N 0.084 120.571 120.500 -0.022 0.000 2.092 151 R HA -0.030 4.310 4.340 -0.000 0.000 0.231 151 R C 1.891 178.137 176.300 -0.091 0.000 1.119 151 R CA 1.534 57.615 56.100 -0.032 0.000 0.970 151 R CB -0.620 29.666 30.300 -0.024 0.000 0.864 151 R HN 0.559 nan 8.270 nan 0.000 0.440 152 L N 0.654 121.799 121.223 -0.130 0.000 2.093 152 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 152 L C 2.534 179.291 176.870 -0.189 0.000 1.085 152 L CA 1.471 56.127 54.840 -0.306 0.000 0.755 152 L CB -0.445 41.499 42.059 -0.193 0.000 0.904 152 L HN 0.172 nan 8.230 nan 0.000 0.435 153 E N 0.653 120.861 120.200 0.012 0.000 2.118 153 E HA -0.272 4.078 4.350 -0.000 0.000 0.195 153 E C 2.255 178.917 176.600 0.103 0.000 0.992 153 E CA 1.388 57.888 56.400 0.165 0.000 0.804 153 E CB -0.056 29.815 29.700 0.286 0.000 0.741 153 E HN 0.216 nan 8.360 nan 0.000 0.458 154 R N -0.859 119.663 120.500 0.037 0.000 2.090 154 R HA -0.156 4.184 4.340 -0.000 0.000 0.228 154 R C 2.535 178.813 176.300 -0.036 0.000 1.110 154 R CA 1.442 57.550 56.100 0.014 0.000 0.973 154 R CB -0.391 29.914 30.300 0.008 0.000 0.869 154 R HN 0.376 nan 8.270 nan 0.000 0.440 155 H N -0.222 118.720 119.070 -0.213 0.000 2.326 155 H HA -0.118 4.438 4.556 -0.000 0.000 0.301 155 H C 1.273 176.440 175.328 -0.269 0.000 1.081 155 H CA 1.685 57.549 56.048 -0.307 0.000 1.334 155 H CB -0.087 29.354 29.762 -0.535 0.000 1.385 155 H HN 0.176 nan 8.280 nan 0.000 0.504 156 F N 0.840 120.808 119.950 0.030 0.000 2.699 156 F HA 0.087 4.614 4.527 -0.000 0.000 0.298 156 F C 2.630 178.409 175.800 -0.035 0.000 1.154 156 F CA 0.650 58.636 58.000 -0.024 0.000 1.457 156 F CB -0.715 38.261 39.000 -0.040 0.000 1.106 156 F HN 0.220 nan 8.300 nan 0.000 0.585 157 A N -0.501 122.383 122.820 0.106 0.000 2.119 157 A HA 0.250 4.570 4.320 -0.000 0.000 0.217 157 A C 2.243 179.836 177.584 0.015 0.000 1.153 157 A CA 1.408 53.484 52.037 0.065 0.000 0.692 157 A CB -0.609 18.419 19.000 0.047 0.000 0.799 157 A HN 0.265 nan 8.150 nan 0.000 0.458 158 A N -1.496 121.300 122.820 -0.040 0.000 2.070 158 A HA 0.355 4.675 4.320 -0.000 0.000 0.202 158 A C 0.635 178.182 177.584 -0.063 0.000 1.277 158 A CA 0.098 52.094 52.037 -0.068 0.000 0.872 158 A CB 0.359 19.285 19.000 -0.122 0.000 0.933 158 A HN 0.286 nan 8.150 nan 0.000 0.475 159 E N -0.033 120.122 120.200 -0.076 0.000 2.277 159 E HA 0.311 4.661 4.350 -0.000 0.000 0.266 159 E C -0.877 175.803 176.600 0.133 0.000 0.901 159 E CA -0.545 55.858 56.400 0.005 0.000 0.782 159 E CB 1.467 31.129 29.700 -0.064 0.000 1.228 159 E HN 0.093 nan 8.360 nan 0.000 0.424 160 D N 0.091 120.529 120.400 0.064 0.000 2.305 160 D HA 0.045 4.685 4.640 -0.000 0.000 0.206 160 D C -0.174 175.952 176.300 -0.290 0.000 0.974 160 D CA 1.050 54.958 54.000 -0.154 0.000 0.871 160 D CB 0.329 40.934 40.800 -0.325 0.000 0.947 160 D HN 0.279 nan 8.370 nan 0.000 0.516 161 Y N -1.035 119.476 120.300 0.352 0.000 2.638 161 Y HA 0.306 4.856 4.550 -0.000 0.000 0.339 161 Y C 1.178 177.252 175.900 0.290 0.000 1.084 161 Y CA -0.897 57.430 58.100 0.379 0.000 1.068 161 Y CB 0.962 39.582 38.460 0.266 0.000 1.294 161 Y HN -0.397 nan 8.280 nan 0.000 0.480 162 L N 0.150 121.493 121.223 0.199 0.000 2.027 162 L HA 0.005 4.345 4.340 -0.000 0.000 0.206 162 L C -0.218 176.623 176.870 -0.048 0.000 1.074 162 L CA 1.107 55.703 54.840 -0.405 0.000 0.745 162 L CB -0.224 41.206 42.059 -1.048 0.000 0.898 162 L HN 0.265 nan 8.230 nan 0.000 0.433 163 V N -1.013 118.930 119.914 0.048 0.000 2.656 163 V HA 0.532 4.652 4.120 -0.000 0.000 0.307 163 V C 0.760 176.923 176.094 0.115 0.000 1.051 163 V CA -0.181 62.193 62.300 0.123 0.000 0.893 163 V CB 1.300 33.184 31.823 0.101 0.000 0.999 163 V HN 0.449 nan 8.190 nan 0.000 0.426 164 G N 2.962 111.833 108.800 0.118 0.000 2.180 164 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.263 164 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.263 164 G C 1.183 176.156 174.900 0.122 0.000 0.989 164 G CA 0.748 45.904 45.100 0.094 0.000 0.692 164 G HN 2.475 nan 8.290 nan 0.000 0.526 165 G N -1.001 107.914 108.800 0.191 0.000 2.225 165 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.267 165 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.267 165 G C 0.246 175.348 174.900 0.336 0.000 1.024 165 G CA 1.574 46.833 45.100 0.265 0.000 0.784 165 G HN 2.073 nan 8.290 nan 0.000 0.507 166 R N -2.137 118.486 120.500 0.205 0.000 2.739 166 R HA 0.704 5.044 4.340 -0.000 0.000 0.271 166 R C -0.533 175.424 176.300 -0.571 0.000 1.010 166 R CA -1.333 54.698 56.100 -0.116 0.000 0.897 166 R CB 0.891 31.163 30.300 -0.047 0.000 1.236 166 R HN 0.398 nan 8.270 nan 0.000 0.466 167 F N 2.419 121.680 119.950 -1.147 0.000 2.495 167 F HA 0.313 4.840 4.527 0.000 0.000 0.365 167 F C -0.232 175.357 175.800 -0.353 0.000 1.090 167 F CA 1.057 58.536 58.000 -0.869 0.000 1.235 167 F CB 0.917 39.518 39.000 -0.664 0.000 1.119 167 F HN 0.789 nan 8.300 nan 0.000 0.562 168 T N 2.025 116.029 114.554 -0.916 0.000 2.778 168 T HA 0.238 4.588 4.350 -0.000 0.000 0.293 168 T C 0.307 174.538 174.700 -0.782 0.000 1.144 168 T CA -0.309 61.421 62.100 -0.617 0.000 1.010 168 T CB 0.984 69.672 68.868 -0.301 0.000 1.325 168 T HN 0.507 nan 8.240 nan 0.000 0.515 169 V N 0.971 120.616 119.914 -0.449 0.000 2.867 169 V HA 0.021 4.141 4.120 -0.000 0.000 0.260 169 V C 2.590 178.503 176.094 -0.301 0.000 1.099 169 V CA 2.593 64.666 62.300 -0.378 0.000 1.122 169 V CB -1.359 30.335 31.823 -0.215 0.000 0.708 169 V HN 1.014 nan 8.190 nan 0.000 0.490 170 A N -0.370 122.300 122.820 -0.249 0.000 1.873 170 A HA -0.201 4.119 4.320 -0.000 0.000 0.215 170 A C 2.016 179.522 177.584 -0.129 0.000 1.186 170 A CA 1.829 53.791 52.037 -0.126 0.000 0.616 170 A CB -0.608 18.337 19.000 -0.091 0.000 0.823 170 A HN 0.644 nan 8.150 nan 0.000 0.442 171 D N -0.217 120.053 120.400 -0.217 0.000 2.117 171 D HA -0.132 4.508 4.640 -0.000 0.000 0.198 171 D C 1.983 178.288 176.300 0.008 0.000 0.982 171 D CA 1.264 55.315 54.000 0.085 0.000 0.828 171 D CB -0.261 40.599 40.800 0.100 0.000 0.967 171 D HN 0.443 nan 8.370 nan 0.000 0.464 172 L N 1.252 122.230 121.223 -0.409 0.000 2.012 172 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 172 L C 1.990 178.757 176.870 -0.170 0.000 1.073 172 L CA 1.330 55.868 54.840 -0.504 0.000 0.748 172 L CB -0.147 41.417 42.059 -0.825 0.000 0.891 172 L HN -0.097 nan 8.230 nan 0.000 0.431 173 N N -0.114 118.527 118.700 -0.098 0.000 2.058 173 N HA -0.224 4.516 4.740 -0.000 0.000 0.191 173 N C 1.683 177.277 175.510 0.139 0.000 1.037 173 N CA 1.640 54.707 53.050 0.029 0.000 0.848 173 N CB -0.602 37.906 38.487 0.034 0.000 1.021 173 N HN 0.262 nan 8.380 nan 0.000 0.422 174 L N 1.033 122.378 121.223 0.203 0.000 2.017 174 L HA -0.000 4.340 4.340 -0.000 0.000 0.208 174 L C 2.055 179.165 176.870 0.400 0.000 1.073 174 L CA 1.649 56.675 54.840 0.309 0.000 0.745 174 L CB -0.992 41.265 42.059 0.330 0.000 0.894 174 L HN 0.151 nan 8.230 nan 0.000 0.432 175 A N -0.849 122.241 122.820 0.450 0.000 1.948 175 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 175 A C 2.185 179.928 177.584 0.265 0.000 1.177 175 A CA 1.910 54.127 52.037 0.299 0.000 0.636 175 A CB -0.589 18.488 19.000 0.128 0.000 0.815 175 A HN 0.565 nan 8.150 nan 0.000 0.449 176 E N -0.555 119.822 120.200 0.294 0.000 2.152 176 E HA -0.114 4.236 4.350 -0.000 0.000 0.192 176 E C 2.350 179.009 176.600 0.098 0.000 0.983 176 E CA 1.666 58.203 56.400 0.228 0.000 0.818 176 E CB -0.658 29.192 29.700 0.251 0.000 0.758 176 E HN 0.853 nan 8.360 nan 0.000 0.467 177 T N -0.347 114.298 114.554 0.151 0.000 2.867 177 T HA -0.121 4.229 4.350 -0.000 0.000 0.268 177 T C 1.921 176.745 174.700 0.207 0.000 1.057 177 T CA 0.720 62.925 62.100 0.174 0.000 1.136 177 T CB -0.176 68.789 68.868 0.162 0.000 0.874 177 T HN 0.020 nan 8.240 nan 0.000 0.466 178 L N 1.002 122.344 121.223 0.199 0.000 2.240 178 L HA 0.384 4.724 4.340 -0.000 0.000 0.211 178 L C 2.678 179.653 176.870 0.175 0.000 1.106 178 L CA 1.151 56.113 54.840 0.203 0.000 0.793 178 L CB -0.820 41.391 42.059 0.254 0.000 0.927 178 L HN 0.179 nan 8.230 nan 0.000 0.446 179 R N -1.940 118.633 120.500 0.122 0.000 2.170 179 R HA -0.248 4.092 4.340 -0.000 0.000 0.242 179 R C 2.028 178.393 176.300 0.108 0.000 1.145 179 R CA 1.559 57.710 56.100 0.085 0.000 0.984 179 R CB -0.352 29.981 30.300 0.056 0.000 0.869 179 R HN 0.345 nan 8.270 nan 0.000 0.455 180 Y N -0.871 119.494 120.300 0.107 0.000 2.207 180 Y HA -0.083 4.467 4.550 -0.000 0.000 0.287 180 Y C 2.274 178.222 175.900 0.080 0.000 1.156 180 Y CA 1.796 59.947 58.100 0.084 0.000 1.182 180 Y CB -0.456 38.046 38.460 0.069 0.000 0.979 180 Y HN 0.222 nan 8.280 nan 0.000 0.521 181 G N -1.816 107.138 108.800 0.257 0.000 3.233 181 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.234 181 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.234 181 G C 1.303 176.318 174.900 0.192 0.000 1.137 181 G CA -0.010 45.206 45.100 0.193 0.000 0.763 181 G HN 0.354 nan 8.290 nan 0.000 0.549 182 Q N 0.343 120.244 119.800 0.168 0.000 2.226 182 Q HA 0.003 4.343 4.340 -0.000 0.000 0.204 182 Q C 2.530 178.606 176.000 0.126 0.000 0.975 182 Q CA 1.346 57.231 55.803 0.137 0.000 0.866 182 Q CB -0.145 28.654 28.738 0.102 0.000 0.915 182 Q HN 0.395 nan 8.270 nan 0.000 0.440 183 A N -0.303 122.598 122.820 0.135 0.000 2.121 183 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 183 A C 0.487 178.159 177.584 0.148 0.000 1.154 183 A CA 0.589 52.697 52.037 0.118 0.000 0.679 183 A CB -0.544 18.522 19.000 0.110 0.000 0.795 183 A HN 0.496 nan 8.150 nan 0.000 0.458 184 H N 0.405 119.516 119.070 0.068 0.000 2.934 184 H HA 0.331 4.886 4.556 -0.000 0.000 0.273 184 H C -1.757 173.607 175.328 0.061 0.000 1.121 184 H CA -2.248 53.838 56.048 0.063 0.000 1.451 184 H CB 0.722 30.526 29.762 0.071 0.000 1.469 184 H HN 0.026 nan 8.280 nan 0.000 0.476 185 P HA -0.241 nan 4.420 nan 0.000 0.217 185 P C 0.782 177.941 177.300 -0.236 0.000 1.162 185 P CA 2.414 65.405 63.100 -0.182 0.000 0.901 185 P CB 0.158 31.772 31.700 -0.144 0.000 0.793 186 A N -1.835 120.704 122.820 -0.468 0.000 2.238 186 A HA 0.006 4.326 4.320 -0.000 0.000 0.208 186 A C 1.884 179.417 177.584 -0.085 0.000 1.177 186 A CA 0.155 52.037 52.037 -0.258 0.000 0.804 186 A CB -1.320 17.550 19.000 -0.217 0.000 0.823 186 A HN 0.090 nan 8.150 nan 0.000 0.482 187 L N -0.282 120.932 121.223 -0.016 0.000 2.010 187 L HA -0.190 4.150 4.340 -0.000 0.000 0.219 187 L C 1.737 178.779 176.870 0.286 0.000 1.077 187 L CA 2.133 57.134 54.840 0.268 0.000 0.773 187 L CB -0.266 41.968 42.059 0.292 0.000 0.892 187 L HN 0.444 nan 8.230 nan 0.000 0.436 188 L N -1.414 119.940 121.223 0.218 0.000 2.700 188 L HA 0.103 4.443 4.340 -0.000 0.000 0.234 188 L C 1.965 178.922 176.870 0.144 0.000 1.156 188 L CA -0.130 54.887 54.840 0.295 0.000 0.946 188 L CB -0.288 41.920 42.059 0.249 0.000 1.216 188 L HN 0.308 nan 8.230 nan 0.000 0.493 189 E N 1.265 121.485 120.200 0.033 0.000 2.085 189 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 189 E C -0.635 175.881 176.600 -0.141 0.000 0.994 189 E CA 1.346 57.721 56.400 -0.042 0.000 0.801 189 E CB -0.479 29.186 29.700 -0.058 0.000 0.743 189 E HN 0.450 nan 8.360 nan 0.000 0.453 190 P HA -0.055 nan 4.420 nan 0.000 0.237 190 P C -0.485 176.341 177.300 -0.791 0.000 1.178 190 P CA 0.819 63.521 63.100 -0.662 0.000 0.766 190 P CB 0.172 31.271 31.700 -1.001 0.000 0.876 191 F N -1.618 118.377 119.950 0.075 0.000 2.531 191 F HA 0.374 4.901 4.527 0.000 0.000 0.333 191 F C -1.838 174.019 175.800 0.094 0.000 1.292 191 F CA -2.553 55.504 58.000 0.095 0.000 1.184 191 F CB 0.868 39.943 39.000 0.124 0.000 1.426 191 F HN -0.142 nan 8.300 nan 0.000 0.559 192 P HA -0.222 nan 4.420 nan 0.000 0.216 192 P C 1.677 179.061 177.300 0.141 0.000 1.150 192 P CA 1.810 64.982 63.100 0.120 0.000 0.837 192 P CB 0.366 32.108 31.700 0.070 0.000 0.786 193 A N -0.802 122.128 122.820 0.185 0.000 1.930 193 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 193 A C 2.277 179.985 177.584 0.206 0.000 1.175 193 A CA 1.619 53.770 52.037 0.190 0.000 0.627 193 A CB -1.598 17.546 19.000 0.241 0.000 0.815 193 A HN 0.037 nan 8.150 nan 0.000 0.443 194 V N -0.228 119.867 119.914 0.301 0.000 2.379 194 V HA -0.182 3.938 4.120 -0.000 0.000 0.245 194 V C 3.015 179.267 176.094 0.264 0.000 1.044 194 V CA 1.728 64.223 62.300 0.325 0.000 1.036 194 V CB -1.156 30.874 31.823 0.344 0.000 0.664 194 V HN 0.590 nan 8.190 nan 0.000 0.453 195 A N 0.148 123.090 122.820 0.202 0.000 1.933 195 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 195 A C 2.420 180.023 177.584 0.032 0.000 1.175 195 A CA 1.996 54.102 52.037 0.116 0.000 0.628 195 A CB -0.711 18.348 19.000 0.099 0.000 0.814 195 A HN 0.549 nan 8.150 nan 0.000 0.444 196 A N -1.310 121.527 122.820 0.029 0.000 1.902 196 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 196 A C 1.998 179.525 177.584 -0.096 0.000 1.181 196 A CA 1.583 53.601 52.037 -0.031 0.000 0.623 196 A CB -0.904 18.087 19.000 -0.014 0.000 0.818 196 A HN 0.926 nan 8.150 nan 0.000 0.443 197 W N 0.396 121.485 121.300 -0.351 0.000 2.379 197 W HA -0.120 4.540 4.660 -0.000 0.000 0.307 197 W C 1.594 177.926 176.519 -0.313 0.000 1.200 197 W CA 1.596 58.619 57.345 -0.536 0.000 1.297 197 W CB -0.446 28.262 29.460 -1.254 0.000 1.140 197 W HN 0.262 nan 8.180 nan 0.000 0.507 198 L N 1.537 122.510 121.223 -0.416 0.000 2.083 198 L HA -0.182 4.158 4.340 -0.000 0.000 0.209 198 L C 2.009 178.576 176.870 -0.504 0.000 1.083 198 L CA 2.806 57.250 54.840 -0.659 0.000 0.752 198 L CB -1.339 40.587 42.059 -0.220 0.000 0.899 198 L HN 0.178 nan 8.230 nan 0.000 0.433 199 D N -1.083 119.132 120.400 -0.308 0.000 2.178 199 D HA -0.188 4.452 4.640 -0.000 0.000 0.202 199 D C 2.225 178.366 176.300 -0.265 0.000 0.974 199 D CA 1.120 54.972 54.000 -0.246 0.000 0.841 199 D CB 0.022 40.734 40.800 -0.146 0.000 0.953 199 D HN 0.286 nan 8.370 nan 0.000 0.478 200 R N -0.623 119.708 120.500 -0.283 0.000 2.115 200 R HA -0.043 4.297 4.340 -0.000 0.000 0.230 200 R C 2.339 178.499 176.300 -0.234 0.000 1.111 200 R CA 1.233 57.209 56.100 -0.207 0.000 0.976 200 R CB -0.364 29.831 30.300 -0.176 0.000 0.870 200 R HN 0.351 nan 8.270 nan 0.000 0.445 201 C N 0.202 119.278 119.300 -0.375 0.000 2.486 201 C HA -0.012 4.448 4.460 -0.000 0.000 0.279 201 C C 2.225 176.966 174.990 -0.416 0.000 1.302 201 C CA 0.400 59.231 59.018 -0.311 0.000 1.720 201 C CB -0.570 26.991 27.740 -0.298 0.000 2.030 201 C HN 0.499 nan 8.230 nan 0.000 0.490 202 Q N 1.191 120.604 119.800 -0.644 0.000 2.444 202 Q HA -0.038 4.302 4.340 -0.000 0.000 0.206 202 Q C 1.973 177.767 176.000 -0.344 0.000 0.948 202 Q CA 1.129 56.355 55.803 -0.962 0.000 0.946 202 Q CB -0.130 27.983 28.738 -1.042 0.000 1.027 202 Q HN 0.831 nan 8.270 nan 0.000 0.513 203 S N -0.311 115.244 115.700 -0.242 0.000 2.548 203 S HA 0.096 4.566 4.470 -0.000 0.000 0.215 203 S C 0.666 175.211 174.600 -0.092 0.000 0.976 203 S CA -0.410 57.714 58.200 -0.125 0.000 0.908 203 S CB 0.153 63.284 63.200 -0.115 0.000 0.781 203 S HN 0.150 nan 8.310 nan 0.000 0.519 204 R N 2.156 122.585 120.500 -0.119 0.000 2.537 204 R HA 0.213 4.553 4.340 -0.000 0.000 0.280 204 R C -1.849 174.443 176.300 -0.015 0.000 1.058 204 R CA -1.528 54.521 56.100 -0.085 0.000 1.057 204 R CB -0.055 30.157 30.300 -0.147 0.000 0.973 204 R HN 0.126 nan 8.270 nan 0.000 0.438 205 P HA -0.276 nan 4.420 nan 0.000 0.216 205 P C 0.878 178.179 177.300 0.002 0.000 1.154 205 P CA 1.781 64.876 63.100 -0.009 0.000 0.865 205 P CB 0.168 31.865 31.700 -0.004 0.000 0.789 206 A N -1.696 121.163 122.820 0.065 0.000 1.972 206 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 206 A C 2.090 179.648 177.584 -0.042 0.000 1.169 206 A CA 1.317 53.426 52.037 0.119 0.000 0.635 206 A CB -1.747 17.438 19.000 0.309 0.000 0.810 206 A HN 0.169 nan 8.150 nan 0.000 0.446 207 F N 0.483 120.218 119.950 -0.358 0.000 2.113 207 F HA -0.081 4.446 4.527 -0.000 0.000 0.297 207 F C 2.360 177.859 175.800 -0.500 0.000 1.103 207 F CA 1.648 59.099 58.000 -0.915 0.000 1.248 207 F CB -0.237 38.159 39.000 -1.007 0.000 0.999 207 F HN 0.091 nan 8.300 nan 0.000 0.475 208 R N -0.072 120.281 120.500 -0.245 0.000 2.091 208 R HA -0.117 4.223 4.340 -0.000 0.000 0.238 208 R C 0.993 177.128 176.300 -0.275 0.000 1.136 208 R CA 0.872 56.826 56.100 -0.243 0.000 0.959 208 R CB -0.843 29.401 30.300 -0.092 0.000 0.856 208 R HN 0.246 nan 8.270 nan 0.000 0.437 213 R N 1.392 121.670 120.500 -0.369 0.000 2.115 213 R HA 0.069 4.408 4.340 -0.000 0.000 0.226 213 R C 2.343 178.272 176.300 -0.618 0.000 1.100 213 R CA 1.342 57.107 56.100 -0.559 0.000 0.980 213 R CB -0.049 29.722 30.300 -0.881 0.000 0.875 213 R HN -0.014 nan 8.270 nan 0.000 0.445 214 R N 0.711 120.929 120.500 -0.471 0.000 2.092 214 R HA -0.058 4.282 4.340 -0.000 0.000 0.231 214 R C 2.054 178.277 176.300 -0.128 0.000 1.119 214 R CA 1.403 57.384 56.100 -0.197 0.000 0.970 214 R CB -0.147 30.105 30.300 -0.079 0.000 0.864 214 R HN 0.186 nan 8.270 nan 0.000 0.440 215 A N 0.715 123.444 122.820 -0.151 0.000 1.930 215 A HA -0.020 4.300 4.320 -0.000 0.000 0.217 215 A C 2.292 179.823 177.584 -0.089 0.000 1.175 215 A CA 1.447 53.422 52.037 -0.102 0.000 0.627 215 A CB -0.647 18.289 19.000 -0.105 0.000 0.815 215 A HN 0.513 nan 8.150 nan 0.000 0.443 216 A N -0.420 122.329 122.820 -0.119 0.000 2.119 216 A HA 0.040 4.360 4.320 -0.000 0.000 0.217 216 A C 1.253 178.796 177.584 -0.068 0.000 1.153 216 A CA 0.947 52.928 52.037 -0.094 0.000 0.692 216 A CB -0.325 18.606 19.000 -0.115 0.000 0.799 216 A HN 0.696 nan 8.150 nan 0.000 0.458 217 E N 0.000 120.161 120.200 -0.065 0.000 2.725 217 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 217 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 217 E CB 0.000 29.729 29.700 0.048 0.000 0.812 217 E HN 0.000 nan 8.360 nan 0.000 0.440