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 2qbh_1_C DATA FIRST_RESID 1 DATA SEQUENCE GQKVHPNGIR LGIVKPWNST WFANTKEFAD NLDSDFKVRQ YLTKELAKAS DATA SEQUENCE VSRIVIERPA KSIRVTIHTA RPGIVIGKKG EDVEKLRKVV ADIAGVPAQI DATA SEQUENCE NIAEVRKPEL DAKLVADSIT SQLERRVMFR RAMKRAVQNA MRLGAKGIKV DATA SEQUENCE EVSGRLGGAE IARTEWYREG RVPLHTLRAD IDYNTSEAHT TYGVIGVKVW DATA SEQUENCE IFKGEI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.910 174.900 0.017 0.000 0.946 1 G CA 0.000 45.112 45.100 0.020 0.000 0.502 2 Q N 0.483 120.293 119.800 0.017 0.000 3.224 2 Q HA 0.798 5.138 4.340 -0.000 0.000 0.357 2 Q C -0.744 175.259 176.000 0.004 0.000 0.848 2 Q CA -0.976 54.832 55.803 0.008 0.000 0.841 2 Q CB 0.369 29.108 28.738 0.002 0.000 1.776 2 Q HN 0.730 nan 8.270 nan 0.000 0.406 3 K N -0.419 119.969 120.400 -0.020 0.000 6.865 3 K HA -0.074 4.246 4.320 -0.000 0.000 0.761 3 K C -1.034 175.540 176.600 -0.044 0.000 2.274 3 K CA 0.129 56.384 56.287 -0.054 0.000 1.700 3 K CB -1.083 31.390 32.500 -0.045 0.000 1.937 3 K HN 0.357 nan 8.250 nan 0.000 0.307 4 V N 3.596 123.470 119.914 -0.066 0.000 2.732 4 V HA 0.084 4.204 4.120 -0.000 0.000 0.297 4 V C 0.398 176.488 176.094 -0.006 0.000 1.060 4 V CA -0.241 62.046 62.300 -0.022 0.000 1.038 4 V CB 1.066 32.868 31.823 -0.034 0.000 1.003 4 V HN 0.657 nan 8.190 nan 0.000 0.481 5 H N 8.438 127.480 119.070 -0.046 0.000 3.217 5 H HA 0.096 4.652 4.556 -0.000 0.000 0.272 5 H C -1.337 173.943 175.328 -0.080 0.000 0.929 5 H CA -0.713 55.306 56.048 -0.048 0.000 1.425 5 H CB 1.028 30.812 29.762 0.037 0.000 1.505 5 H HN 0.560 nan 8.280 nan 0.000 0.542 6 P HA -0.195 nan 4.420 nan 0.000 0.219 6 P C 0.834 178.214 177.300 0.134 0.000 1.146 6 P CA 1.429 64.557 63.100 0.046 0.000 0.808 6 P CB 0.400 32.100 31.700 0.000 0.000 0.779 7 N N -0.213 118.677 118.700 0.316 0.000 2.290 7 N HA -0.028 4.712 4.740 -0.000 0.000 0.179 7 N C 2.104 177.548 175.510 -0.110 0.000 1.016 7 N CA 1.238 54.364 53.050 0.126 0.000 0.871 7 N CB -0.639 37.974 38.487 0.209 0.000 0.987 7 N HN -0.010 nan 8.380 nan 0.000 0.431 8 G N 0.405 109.084 108.800 -0.201 0.000 2.394 8 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.214 8 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.214 8 G C 1.337 176.145 174.900 -0.154 0.000 1.176 8 G CA 0.511 45.456 45.100 -0.258 0.000 0.786 8 G HN 0.345 nan 8.290 nan 0.000 0.533 9 I N 0.446 120.973 120.570 -0.071 0.000 2.850 9 I HA 0.041 4.211 4.170 -0.000 0.000 0.266 9 I C 1.965 178.033 176.117 -0.081 0.000 1.257 9 I CA 0.459 61.723 61.300 -0.060 0.000 1.465 9 I CB -0.047 37.929 38.000 -0.040 0.000 1.091 9 I HN 0.026 nan 8.210 nan 0.000 0.467 10 R N -0.716 119.720 120.500 -0.106 0.000 2.507 10 R HA 0.277 4.616 4.340 -0.000 0.000 0.298 10 R C 1.575 177.737 176.300 -0.230 0.000 0.999 10 R CA -0.136 55.894 56.100 -0.117 0.000 1.082 10 R CB 0.048 30.311 30.300 -0.062 0.000 1.246 10 R HN 0.328 nan 8.270 nan 0.000 0.553 11 L N -0.340 120.669 121.223 -0.357 0.000 2.362 11 L HA -0.050 4.290 4.340 -0.000 0.000 0.219 11 L C 2.024 178.462 176.870 -0.720 0.000 1.134 11 L CA 1.210 55.604 54.840 -0.743 0.000 0.807 11 L CB -0.095 41.407 42.059 -0.928 0.000 0.927 11 L HN 0.381 nan 8.230 nan 0.000 0.447 12 G N -0.078 108.542 108.800 -0.299 0.000 2.492 12 G HA2 0.095 4.055 3.960 -0.000 0.000 0.214 12 G HA3 0.095 4.055 3.960 -0.000 0.000 0.214 12 G C 0.758 175.631 174.900 -0.045 0.000 1.147 12 G CA 0.298 45.341 45.100 -0.095 0.000 0.809 12 G HN 0.208 nan 8.290 nan 0.000 0.533 13 I N -2.788 117.739 120.570 -0.072 0.000 3.191 13 I HA 0.472 4.642 4.170 -0.000 0.000 0.313 13 I C 1.322 177.414 176.117 -0.040 0.000 1.193 13 I CA -0.414 60.868 61.300 -0.030 0.000 0.968 13 I CB 1.251 39.248 38.000 -0.005 0.000 1.262 13 I HN 0.776 nan 8.210 nan 0.000 0.456 14 V N -0.960 118.945 119.914 -0.015 0.000 1.705 14 V HA -0.299 3.821 4.120 -0.000 0.000 0.053 14 V C -0.099 175.980 176.094 -0.025 0.000 0.495 14 V CA 2.487 64.781 62.300 -0.009 0.000 1.481 14 V CB -2.264 29.565 31.823 0.009 0.000 1.731 14 V HN 1.105 nan 8.190 nan 0.000 0.795 15 K N 1.677 122.041 120.400 -0.060 0.000 2.541 15 K HA 0.720 5.040 4.320 -0.000 0.000 0.250 15 K C -2.607 173.919 176.600 -0.124 0.000 0.950 15 K CA -1.598 54.635 56.287 -0.089 0.000 0.805 15 K CB 2.370 34.799 32.500 -0.119 0.000 1.166 15 K HN 0.479 nan 8.250 nan 0.000 0.430 16 P HA 0.170 nan 4.420 nan 0.000 0.282 16 P C -0.089 177.214 177.300 0.005 0.000 1.249 16 P CA -0.576 62.530 63.100 0.011 0.000 0.806 16 P CB 0.742 32.472 31.700 0.050 0.000 0.984 17 W N 2.060 123.362 121.300 0.004 0.000 1.741 17 W HA -0.004 4.656 4.660 0.000 0.000 0.363 17 W C 0.843 177.377 176.519 0.024 0.000 1.564 17 W CA 0.407 57.753 57.345 0.002 0.000 1.688 17 W CB 0.038 29.490 29.460 -0.015 0.000 1.382 17 W HN 0.442 nan 8.180 nan 0.000 0.725 18 N N -0.835 118.084 118.700 0.365 0.000 2.145 18 N HA 0.020 4.760 4.740 -0.000 0.000 0.219 18 N C -0.666 175.014 175.510 0.283 0.000 1.266 18 N CA 0.074 53.274 53.050 0.251 0.000 0.902 18 N CB 0.667 39.266 38.487 0.187 0.000 1.078 18 N HN -0.020 nan 8.380 nan 0.000 0.513 19 S N -0.102 115.772 115.700 0.291 0.000 2.512 19 S HA 0.095 4.565 4.470 -0.000 0.000 0.161 19 S C -0.560 174.007 174.600 -0.055 0.000 1.383 19 S CA -0.590 57.808 58.200 0.330 0.000 1.248 19 S CB 0.593 64.067 63.200 0.457 0.000 1.488 19 S HN 0.147 nan 8.310 nan 0.000 0.382 20 T N 4.013 118.600 114.554 0.055 0.000 2.738 20 T HA 0.469 4.819 4.350 -0.000 0.000 0.294 20 T C -0.654 174.065 174.700 0.032 0.000 0.914 20 T CA -0.120 61.896 62.100 -0.140 0.000 1.052 20 T CB -0.219 68.649 68.868 0.001 0.000 0.897 20 T HN 0.618 nan 8.240 nan 0.000 0.522 21 W N 3.936 125.167 121.300 -0.114 0.000 3.901 21 W HA 0.360 5.020 4.660 -0.000 0.000 0.274 21 W C -2.030 174.405 176.519 -0.139 0.000 1.278 21 W CA -2.165 55.134 57.345 -0.077 0.000 1.235 21 W CB -0.049 29.381 29.460 -0.051 0.000 1.261 21 W HN 0.502 nan 8.180 nan 0.000 0.546 22 F N 3.073 123.035 119.950 0.021 0.000 2.382 22 F HA 0.661 5.188 4.527 -0.000 0.000 0.331 22 F C -0.095 175.712 175.800 0.011 0.000 1.121 22 F CA 0.600 58.528 58.000 -0.119 0.000 1.183 22 F CB 1.105 40.049 39.000 -0.093 0.000 1.207 22 F HN 0.582 nan 8.300 nan 0.000 0.555 23 A N 4.304 126.579 122.820 -0.908 0.000 2.530 23 A HA 0.347 4.667 4.320 -0.000 0.000 0.297 23 A C -1.363 175.782 177.584 -0.731 0.000 1.059 23 A CA -0.973 50.793 52.037 -0.451 0.000 0.782 23 A CB 0.513 19.473 19.000 -0.067 0.000 1.301 23 A HN 0.737 nan 8.150 nan 0.000 0.394 24 N N 0.893 119.444 118.700 -0.248 0.000 2.479 24 N HA 0.286 5.026 4.740 -0.000 0.000 0.257 24 N C 1.542 177.041 175.510 -0.018 0.000 1.232 24 N CA 0.999 53.982 53.050 -0.112 0.000 0.920 24 N CB 0.694 39.231 38.487 0.084 0.000 1.105 24 N HN 0.625 nan 8.380 nan 0.000 0.444 25 T N 1.159 115.732 114.554 0.032 0.000 2.751 25 T HA -0.322 4.028 4.350 -0.000 0.000 0.268 25 T C 1.597 176.369 174.700 0.121 0.000 1.045 25 T CA 1.937 64.110 62.100 0.122 0.000 1.142 25 T CB -0.294 68.621 68.868 0.078 0.000 0.851 25 T HN 0.671 nan 8.240 nan 0.000 0.474 26 K N 2.156 122.609 120.400 0.088 0.000 1.987 26 K HA -0.205 4.115 4.320 -0.000 0.000 0.216 26 K C 1.907 178.563 176.600 0.093 0.000 1.051 26 K CA 2.002 58.335 56.287 0.076 0.000 0.942 26 K CB -0.315 32.222 32.500 0.062 0.000 0.722 26 K HN 0.432 nan 8.250 nan 0.000 0.444 27 E N -0.067 120.200 120.200 0.112 0.000 2.481 27 E HA 0.120 4.470 4.350 -0.000 0.000 0.198 27 E C 1.545 178.279 176.600 0.224 0.000 1.027 27 E CA -0.220 56.254 56.400 0.124 0.000 0.900 27 E CB -0.529 29.221 29.700 0.084 0.000 0.993 27 E HN 0.414 nan 8.360 nan 0.000 0.482 28 F N 2.061 122.043 119.950 0.053 0.000 2.065 28 F HA -0.328 4.199 4.527 -0.000 0.000 0.298 28 F C 2.254 178.113 175.800 0.099 0.000 1.112 28 F CA 1.272 59.328 58.000 0.092 0.000 1.212 28 F CB -0.059 38.938 39.000 -0.005 0.000 0.975 28 F HN 0.250 nan 8.300 nan 0.000 0.476 29 A N 0.347 123.253 122.820 0.143 0.000 1.903 29 A HA -0.308 4.012 4.320 -0.000 0.000 0.219 29 A C 1.828 179.456 177.584 0.073 0.000 1.191 29 A CA 2.338 54.374 52.037 -0.002 0.000 0.638 29 A CB -1.108 17.886 19.000 -0.011 0.000 0.823 29 A HN 0.534 nan 8.150 nan 0.000 0.451 30 D N -0.516 119.950 120.400 0.110 0.000 2.097 30 D HA -0.118 4.522 4.640 -0.000 0.000 0.197 30 D C 1.670 178.043 176.300 0.121 0.000 0.984 30 D CA 1.437 55.494 54.000 0.094 0.000 0.826 30 D CB -0.568 40.275 40.800 0.071 0.000 0.973 30 D HN 0.420 nan 8.370 nan 0.000 0.460 31 N N 0.807 119.614 118.700 0.178 0.000 2.132 31 N HA -0.123 4.617 4.740 -0.000 0.000 0.191 31 N C 1.977 177.621 175.510 0.223 0.000 1.015 31 N CA 0.505 53.637 53.050 0.137 0.000 0.864 31 N CB -0.385 38.222 38.487 0.200 0.000 1.006 31 N HN 0.181 nan 8.380 nan 0.000 0.430 32 L N 0.061 121.497 121.223 0.354 0.000 2.046 32 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 32 L C 1.908 178.918 176.870 0.234 0.000 1.077 32 L CA 1.103 56.137 54.840 0.322 0.000 0.747 32 L CB -0.413 41.751 42.059 0.175 0.000 0.896 32 L HN 0.164 nan 8.230 nan 0.000 0.432 33 D N -0.219 120.287 120.400 0.178 0.000 2.126 33 D HA -0.216 4.424 4.640 -0.000 0.000 0.190 33 D C 2.347 178.777 176.300 0.215 0.000 1.001 33 D CA 1.877 56.000 54.000 0.204 0.000 0.841 33 D CB -0.042 40.841 40.800 0.139 0.000 0.949 33 D HN 0.343 nan 8.370 nan 0.000 0.446 34 S N 0.060 115.829 115.700 0.114 0.000 2.359 34 S HA -0.222 4.248 4.470 -0.000 0.000 0.224 34 S C 1.765 176.407 174.600 0.071 0.000 1.035 34 S CA 1.712 59.940 58.200 0.046 0.000 1.018 34 S CB -0.655 62.527 63.200 -0.031 0.000 0.876 34 S HN 0.127 nan 8.310 nan 0.000 0.448 35 D N 0.688 121.158 120.400 0.115 0.000 2.172 35 D HA -0.077 4.563 4.640 -0.000 0.000 0.196 35 D C 1.411 177.845 176.300 0.224 0.000 0.999 35 D CA 1.357 55.459 54.000 0.170 0.000 0.856 35 D CB -0.387 40.594 40.800 0.303 0.000 0.934 35 D HN 0.505 nan 8.370 nan 0.000 0.453 36 F N 1.288 121.293 119.950 0.091 0.000 2.118 36 F HA 0.025 4.552 4.527 -0.000 0.000 0.293 36 F C 1.946 177.796 175.800 0.083 0.000 1.102 36 F CA 1.181 59.232 58.000 0.085 0.000 1.247 36 F CB -0.262 38.784 39.000 0.076 0.000 1.017 36 F HN -0.252 nan 8.300 nan 0.000 0.475 37 K N 0.308 120.623 120.400 -0.143 0.000 2.044 37 K HA -0.201 4.119 4.320 -0.000 0.000 0.210 37 K C 2.076 178.601 176.600 -0.124 0.000 1.049 37 K CA 2.413 58.568 56.287 -0.220 0.000 0.927 37 K CB -0.712 31.751 32.500 -0.061 0.000 0.713 37 K HN 0.406 nan 8.250 nan 0.000 0.443 38 V N -0.798 119.078 119.914 -0.064 0.000 2.295 38 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 38 V C 2.126 178.222 176.094 0.004 0.000 1.049 38 V CA 1.409 63.691 62.300 -0.030 0.000 1.024 38 V CB -0.742 31.066 31.823 -0.025 0.000 0.648 38 V HN 0.213 nan 8.190 nan 0.000 0.447 39 R N 1.214 121.715 120.500 0.002 0.000 2.097 39 R HA -0.263 4.077 4.340 -0.000 0.000 0.236 39 R C 2.649 178.942 176.300 -0.012 0.000 1.135 39 R CA 2.583 58.698 56.100 0.025 0.000 0.934 39 R CB -0.615 29.734 30.300 0.083 0.000 0.846 39 R HN 0.904 nan 8.270 nan 0.000 0.431 40 Q N -0.617 119.112 119.800 -0.118 0.000 2.020 40 Q HA -0.219 4.121 4.340 -0.000 0.000 0.202 40 Q C 1.931 177.887 176.000 -0.072 0.000 0.982 40 Q CA 1.779 57.502 55.803 -0.134 0.000 0.838 40 Q CB -0.856 27.689 28.738 -0.322 0.000 0.899 40 Q HN 0.326 nan 8.270 nan 0.000 0.423 41 Y N 0.926 121.135 120.300 -0.153 0.000 2.081 41 Y HA -0.255 4.295 4.550 -0.000 0.000 0.280 41 Y C 2.196 178.057 175.900 -0.065 0.000 1.163 41 Y CA 1.642 59.682 58.100 -0.101 0.000 1.135 41 Y CB -0.170 38.231 38.460 -0.097 0.000 0.970 41 Y HN 0.153 nan 8.280 nan 0.000 0.498 42 L N -0.636 120.664 121.223 0.129 0.000 2.012 42 L HA -0.288 4.052 4.340 -0.000 0.000 0.210 42 L C 2.232 179.120 176.870 0.030 0.000 1.073 42 L CA 2.461 57.344 54.840 0.071 0.000 0.748 42 L CB -1.737 40.352 42.059 0.051 0.000 0.891 42 L HN 0.316 nan 8.230 nan 0.000 0.431 43 T N -0.160 114.401 114.554 0.012 0.000 2.597 43 T HA -0.259 4.091 4.350 -0.000 0.000 0.267 43 T C 1.929 176.617 174.700 -0.021 0.000 1.053 43 T CA 1.581 63.680 62.100 -0.002 0.000 1.165 43 T CB -0.127 68.738 68.868 -0.005 0.000 0.863 43 T HN 0.309 nan 8.240 nan 0.000 0.427 44 K N 0.986 121.352 120.400 -0.057 0.000 1.991 44 K HA -0.156 4.164 4.320 -0.000 0.000 0.212 44 K C 2.435 179.004 176.600 -0.051 0.000 1.049 44 K CA 1.746 57.986 56.287 -0.078 0.000 0.932 44 K CB -0.326 32.079 32.500 -0.159 0.000 0.717 44 K HN 0.493 nan 8.250 nan 0.000 0.441 45 E N 0.377 120.554 120.200 -0.037 0.000 2.219 45 E HA -0.147 4.203 4.350 -0.000 0.000 0.198 45 E C 0.676 177.277 176.600 0.001 0.000 0.998 45 E CA 0.638 57.036 56.400 -0.003 0.000 0.818 45 E CB 0.107 29.832 29.700 0.042 0.000 0.741 45 E HN 0.121 nan 8.360 nan 0.000 0.477 46 L N 0.080 121.304 121.223 0.002 0.000 3.108 46 L HA 0.319 4.659 4.340 -0.000 0.000 0.251 46 L C 1.185 178.055 176.870 0.000 0.000 1.315 46 L CA -0.032 54.811 54.840 0.004 0.000 1.048 46 L CB -0.612 41.454 42.059 0.012 0.000 1.432 46 L HN 0.013 nan 8.230 nan 0.000 0.543 47 A N 1.914 124.730 122.820 -0.007 0.000 1.844 47 A HA -0.195 4.125 4.320 -0.000 0.000 0.214 47 A C 2.038 179.621 177.584 -0.002 0.000 1.217 47 A CA 1.776 53.809 52.037 -0.008 0.000 0.644 47 A CB -0.317 18.674 19.000 -0.014 0.000 0.850 47 A HN 0.477 nan 8.150 nan 0.000 0.456 48 K N 0.882 121.280 120.400 -0.003 0.000 2.574 48 K HA 0.178 4.498 4.320 -0.000 0.000 0.193 48 K C 1.456 178.057 176.600 0.001 0.000 1.035 48 K CA 1.312 57.598 56.287 -0.001 0.000 0.982 48 K CB -1.031 31.468 32.500 -0.002 0.000 0.795 48 K HN 0.399 nan 8.250 nan 0.000 0.491 49 A N 1.058 123.879 122.820 0.002 0.000 2.125 49 A HA -0.029 4.291 4.320 -0.000 0.000 0.219 49 A C 0.690 178.279 177.584 0.008 0.000 1.156 49 A CA 0.874 52.914 52.037 0.005 0.000 0.671 49 A CB -0.390 18.614 19.000 0.007 0.000 0.794 49 A HN 0.444 nan 8.150 nan 0.000 0.459 50 S N -1.695 114.009 115.700 0.007 0.000 3.797 50 S HA -0.132 4.338 4.470 -0.000 0.000 0.374 50 S C -0.028 174.582 174.600 0.015 0.000 0.970 50 S CA 0.530 58.735 58.200 0.008 0.000 1.177 50 S CB -2.295 60.909 63.200 0.007 0.000 0.891 50 S HN 1.264 nan 8.310 nan 0.000 0.491 51 V N 1.472 121.398 119.914 0.020 0.000 2.785 51 V HA 0.695 4.815 4.120 -0.000 0.000 0.300 51 V C 1.123 177.237 176.094 0.034 0.000 1.062 51 V CA 0.812 63.133 62.300 0.035 0.000 1.029 51 V CB 1.975 33.822 31.823 0.039 0.000 1.024 51 V HN 0.765 nan 8.190 nan 0.000 0.477 52 S N 5.643 121.374 115.700 0.051 0.000 2.979 52 S HA 0.349 4.819 4.470 -0.000 0.000 0.243 52 S C 0.969 175.589 174.600 0.033 0.000 1.036 52 S CA -0.213 58.004 58.200 0.028 0.000 0.846 52 S CB 0.020 63.230 63.200 0.017 0.000 0.806 52 S HN 0.758 nan 8.310 nan 0.000 0.568 53 R N 0.243 120.789 120.500 0.076 0.000 2.944 53 R HA 0.767 5.107 4.340 -0.000 0.000 0.233 53 R C -1.401 175.016 176.300 0.195 0.000 1.346 53 R CA -0.700 55.442 56.100 0.071 0.000 1.082 53 R CB 1.318 31.537 30.300 -0.134 0.000 1.434 53 R HN 0.441 nan 8.270 nan 0.000 0.510 54 I N 1.883 122.590 120.570 0.228 0.000 2.523 54 I HA 0.072 4.242 4.170 -0.000 0.000 0.254 54 I C -1.299 174.938 176.117 0.200 0.000 1.705 54 I CA -0.534 60.895 61.300 0.216 0.000 0.914 54 I CB 0.585 38.663 38.000 0.131 0.000 1.615 54 I HN 0.280 nan 8.210 nan 0.000 0.458 55 V N 4.530 124.597 119.914 0.255 0.000 3.367 55 V HA 0.124 4.244 4.120 -0.000 0.000 0.304 55 V C 0.574 176.779 176.094 0.184 0.000 1.131 55 V CA 0.472 62.906 62.300 0.223 0.000 1.233 55 V CB 0.903 32.878 31.823 0.254 0.000 1.021 55 V HN 0.448 nan 8.190 nan 0.000 0.497 56 I N 1.546 122.243 120.570 0.211 0.000 2.576 56 I HA 0.298 4.468 4.170 -0.000 0.000 0.279 56 I C -0.395 175.854 176.117 0.220 0.000 1.114 56 I CA -0.189 61.216 61.300 0.175 0.000 1.076 56 I CB 1.223 39.330 38.000 0.178 0.000 1.212 56 I HN 0.679 nan 8.210 nan 0.000 0.472 57 E N 5.706 125.991 120.200 0.141 0.000 2.227 57 E HA 0.448 4.798 4.350 -0.000 0.000 0.282 57 E C -0.406 176.193 176.600 -0.002 0.000 1.015 57 E CA -0.697 55.795 56.400 0.152 0.000 0.823 57 E CB 1.581 31.352 29.700 0.119 0.000 1.081 57 E HN 0.371 nan 8.360 nan 0.000 0.396 58 R N 3.887 124.356 120.500 -0.051 0.000 2.505 58 R HA 0.219 4.559 4.340 -0.000 0.000 0.284 58 R C -2.039 174.234 176.300 -0.044 0.000 1.324 58 R CA -1.407 54.569 56.100 -0.205 0.000 1.432 58 R CB 0.722 30.627 30.300 -0.659 0.000 1.107 58 R HN 0.467 nan 8.270 nan 0.000 0.587 59 P HA 0.030 nan 4.420 nan 0.000 0.339 59 P C -0.362 176.934 177.300 -0.007 0.000 1.376 59 P CA -0.336 62.770 63.100 0.011 0.000 0.797 59 P CB 0.395 32.099 31.700 0.007 0.000 1.872 60 A N 0.213 123.030 122.820 -0.005 0.000 2.639 60 A HA 0.053 4.373 4.320 -0.000 0.000 0.295 60 A C 0.641 178.210 177.584 -0.025 0.000 1.443 60 A CA 0.006 52.037 52.037 -0.010 0.000 1.117 60 A CB -1.382 17.613 19.000 -0.008 0.000 1.098 60 A HN 0.446 nan 8.150 nan 0.000 0.552 61 K N 0.312 120.690 120.400 -0.036 0.000 3.035 61 K HA -0.187 4.133 4.320 -0.000 0.000 0.262 61 K C 0.072 176.636 176.600 -0.060 0.000 1.024 61 K CA 1.280 57.538 56.287 -0.050 0.000 0.748 61 K CB -2.538 29.941 32.500 -0.035 0.000 1.247 61 K HN 1.110 nan 8.250 nan 0.000 0.482 62 S N -0.858 114.800 115.700 -0.071 0.000 2.685 62 S HA 0.882 5.352 4.470 -0.000 0.000 0.282 62 S C -0.147 174.396 174.600 -0.095 0.000 1.159 62 S CA -1.217 56.941 58.200 -0.070 0.000 0.833 62 S CB 2.359 65.533 63.200 -0.045 0.000 1.151 62 S HN 0.240 nan 8.310 nan 0.000 0.485 63 I N -0.528 119.994 120.570 -0.080 0.000 2.894 63 I HA 0.598 4.768 4.170 -0.000 0.000 0.302 63 I C 0.503 176.594 176.117 -0.043 0.000 1.188 63 I CA -1.063 60.185 61.300 -0.086 0.000 1.014 63 I CB 2.104 40.041 38.000 -0.104 0.000 1.242 63 I HN 0.501 nan 8.210 nan 0.000 0.430 64 R N 1.698 122.186 120.500 -0.020 0.000 2.103 64 R HA 0.266 4.606 4.340 -0.000 0.000 0.212 64 R C 0.523 176.824 176.300 0.001 0.000 1.107 64 R CA 0.805 56.906 56.100 0.001 0.000 1.025 64 R CB -0.036 30.281 30.300 0.029 0.000 0.929 64 R HN 0.560 nan 8.270 nan 0.000 0.456 65 V N 1.845 121.767 119.914 0.014 0.000 5.616 65 V HA -0.245 3.875 4.120 -0.000 0.000 0.301 65 V C -0.566 175.535 176.094 0.010 0.000 0.564 65 V CA 1.336 63.648 62.300 0.019 0.000 0.653 65 V CB -2.805 29.017 31.823 -0.002 0.000 0.372 65 V HN 0.333 nan 8.190 nan 0.000 1.029 66 T N 2.990 117.555 114.554 0.017 0.000 2.769 66 T HA 0.511 4.861 4.350 -0.000 0.000 0.293 66 T C 0.311 174.954 174.700 -0.094 0.000 0.931 66 T CA 0.022 62.091 62.100 -0.052 0.000 1.139 66 T CB 0.668 69.511 68.868 -0.043 0.000 0.881 66 T HN 0.434 nan 8.240 nan 0.000 0.532 67 I N 3.447 123.933 120.570 -0.139 0.000 2.440 67 I HA 0.216 4.386 4.170 -0.000 0.000 0.294 67 I C 0.663 176.625 176.117 -0.258 0.000 0.995 67 I CA -0.733 60.509 61.300 -0.097 0.000 1.306 67 I CB 0.848 38.828 38.000 -0.034 0.000 1.407 67 I HN 0.596 nan 8.210 nan 0.000 0.501 68 H N 3.984 123.067 119.070 0.022 0.000 2.360 68 H HA 0.194 4.750 4.556 -0.000 0.000 0.233 68 H C -0.193 175.142 175.328 0.011 0.000 1.473 68 H CA -0.171 55.888 56.048 0.017 0.000 1.352 68 H CB 1.070 30.844 29.762 0.019 0.000 1.493 68 H HN 0.487 nan 8.280 nan 0.000 0.533 69 T N -0.263 114.329 114.554 0.062 0.000 2.928 69 T HA 0.436 4.786 4.350 -0.000 0.000 0.284 69 T C 1.277 175.997 174.700 0.034 0.000 1.008 69 T CA -0.028 62.099 62.100 0.044 0.000 1.057 69 T CB 1.358 70.239 68.868 0.021 0.000 1.018 69 T HN 0.516 nan 8.240 nan 0.000 0.493 70 A N 3.965 126.801 122.820 0.027 0.000 1.970 70 A HA 0.195 4.515 4.320 -0.000 0.000 0.216 70 A C 1.343 178.934 177.584 0.012 0.000 1.170 70 A CA 0.601 52.650 52.037 0.019 0.000 0.645 70 A CB 0.011 19.019 19.000 0.014 0.000 0.816 70 A HN 0.744 nan 8.150 nan 0.000 0.447 71 R N 0.215 120.721 120.500 0.010 0.000 2.790 71 R HA 0.192 4.532 4.340 -0.000 0.000 0.274 71 R C -2.222 174.080 176.300 0.003 0.000 1.334 71 R CA -1.589 54.514 56.100 0.006 0.000 1.543 71 R CB 0.763 31.065 30.300 0.004 0.000 1.154 71 R HN 0.366 nan 8.270 nan 0.000 0.601 72 P HA -0.143 nan 4.420 nan 0.000 0.215 72 P C 1.443 178.740 177.300 -0.004 0.000 1.157 72 P CA 1.253 64.350 63.100 -0.004 0.000 0.859 72 P CB 0.270 31.966 31.700 -0.006 0.000 0.786 73 G N 1.063 109.862 108.800 -0.003 0.000 2.529 73 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.219 73 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.219 73 G C 1.671 176.570 174.900 -0.002 0.000 1.177 73 G CA 0.939 46.037 45.100 -0.003 0.000 0.773 73 G HN 0.351 nan 8.290 nan 0.000 0.573 74 I N 0.402 120.972 120.570 -0.001 0.000 2.493 74 I HA -0.105 4.065 4.170 -0.000 0.000 0.254 74 I C 2.449 178.565 176.117 -0.001 0.000 1.160 74 I CA 0.702 62.001 61.300 -0.001 0.000 1.445 74 I CB 0.133 38.133 38.000 -0.000 0.000 1.086 74 I HN 0.074 nan 8.210 nan 0.000 0.433 75 V N 1.256 121.169 119.914 -0.002 0.000 2.719 75 V HA -0.178 3.942 4.120 -0.000 0.000 0.252 75 V C 2.205 178.297 176.094 -0.004 0.000 1.065 75 V CA 1.027 63.326 62.300 -0.002 0.000 1.086 75 V CB -0.359 31.462 31.823 -0.003 0.000 0.700 75 V HN 0.363 nan 8.190 nan 0.000 0.467 76 I N -0.122 120.445 120.570 -0.006 0.000 2.400 76 I HA 0.262 4.432 4.170 -0.000 0.000 0.248 76 I C 1.525 177.639 176.117 -0.005 0.000 1.109 76 I CA 1.469 62.765 61.300 -0.007 0.000 1.425 76 I CB -1.601 36.395 38.000 -0.008 0.000 1.094 76 I HN 0.443 nan 8.210 nan 0.000 0.425 77 G N 2.349 111.147 108.800 -0.004 0.000 2.693 77 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.226 77 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.226 77 G C 0.047 174.945 174.900 -0.003 0.000 1.354 77 G CA -0.029 45.070 45.100 -0.003 0.000 0.873 77 G HN 0.561 nan 8.290 nan 0.000 0.562 78 K N 0.488 120.887 120.400 -0.003 0.000 2.307 78 K HA 0.447 4.767 4.320 -0.000 0.000 0.285 78 K C 0.399 176.997 176.600 -0.004 0.000 1.073 78 K CA 0.475 56.760 56.287 -0.003 0.000 0.996 78 K CB -0.029 32.470 32.500 -0.003 0.000 0.994 78 K HN 0.794 nan 8.250 nan 0.000 0.452 79 K N 2.250 122.647 120.400 -0.004 0.000 3.096 79 K HA -0.240 4.080 4.320 -0.000 0.000 0.266 79 K C 0.611 177.208 176.600 -0.006 0.000 1.043 79 K CA 0.443 56.727 56.287 -0.005 0.000 0.758 79 K CB -2.124 30.373 32.500 -0.005 0.000 1.260 79 K HN 1.187 nan 8.250 nan 0.000 0.481 80 G N 0.194 108.990 108.800 -0.006 0.000 2.143 80 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.249 80 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.249 80 G C 0.691 175.587 174.900 -0.007 0.000 0.981 80 G CA 1.001 46.096 45.100 -0.007 0.000 0.665 80 G HN 0.575 nan 8.290 nan 0.000 0.528 81 E N 1.404 121.601 120.200 -0.006 0.000 2.007 81 E HA -0.150 4.200 4.350 -0.000 0.000 0.203 81 E C 1.962 178.559 176.600 -0.004 0.000 1.020 81 E CA 2.197 58.594 56.400 -0.005 0.000 0.845 81 E CB -0.528 29.170 29.700 -0.004 0.000 0.779 81 E HN 0.372 nan 8.360 nan 0.000 0.466 82 D N 0.157 120.555 120.400 -0.003 0.000 2.149 82 D HA -0.171 4.469 4.640 -0.000 0.000 0.194 82 D C 2.170 178.468 176.300 -0.003 0.000 1.001 82 D CA 1.627 55.627 54.000 -0.001 0.000 0.849 82 D CB -0.571 40.228 40.800 -0.000 0.000 0.939 82 D HN 0.166 nan 8.370 nan 0.000 0.449 83 V N 1.427 121.338 119.914 -0.006 0.000 2.214 83 V HA -0.247 3.873 4.120 -0.000 0.000 0.247 83 V C 2.559 178.647 176.094 -0.010 0.000 1.051 83 V CA 1.844 64.139 62.300 -0.009 0.000 1.003 83 V CB -0.435 31.381 31.823 -0.011 0.000 0.635 83 V HN 0.116 nan 8.190 nan 0.000 0.447 84 E N 0.004 120.197 120.200 -0.011 0.000 2.114 84 E HA -0.278 4.072 4.350 -0.000 0.000 0.199 84 E C 2.240 178.833 176.600 -0.013 0.000 1.008 84 E CA 1.825 58.218 56.400 -0.012 0.000 0.810 84 E CB -0.354 29.339 29.700 -0.011 0.000 0.739 84 E HN 0.580 nan 8.360 nan 0.000 0.456 85 K N 0.420 120.815 120.400 -0.008 0.000 2.001 85 K HA -0.182 4.138 4.320 -0.000 0.000 0.214 85 K C 2.413 179.008 176.600 -0.008 0.000 1.050 85 K CA 1.692 57.976 56.287 -0.006 0.000 0.934 85 K CB -0.308 32.192 32.500 0.000 0.000 0.718 85 K HN 0.101 nan 8.250 nan 0.000 0.443 86 L N 0.677 121.897 121.223 -0.004 0.000 2.079 86 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 86 L C 2.876 179.732 176.870 -0.023 0.000 1.081 86 L CA 1.279 56.117 54.840 -0.005 0.000 0.752 86 L CB -0.663 41.398 42.059 0.003 0.000 0.896 86 L HN 0.276 nan 8.230 nan 0.000 0.433 87 R N 0.740 121.227 120.500 -0.023 0.000 2.112 87 R HA -0.232 4.108 4.340 -0.000 0.000 0.242 87 R C 2.451 178.726 176.300 -0.042 0.000 1.137 87 R CA 1.760 57.842 56.100 -0.031 0.000 0.944 87 R CB -0.181 30.103 30.300 -0.026 0.000 0.857 87 R HN 0.156 nan 8.270 nan 0.000 0.435 88 K N 0.516 120.892 120.400 -0.039 0.000 2.032 88 K HA -0.106 4.214 4.320 -0.000 0.000 0.209 88 K C 2.086 178.644 176.600 -0.069 0.000 1.048 88 K CA 1.673 57.932 56.287 -0.047 0.000 0.927 88 K CB -0.603 31.874 32.500 -0.037 0.000 0.712 88 K HN 0.147 nan 8.250 nan 0.000 0.441 89 V N 1.019 120.885 119.914 -0.079 0.000 2.231 89 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 89 V C 2.624 178.622 176.094 -0.160 0.000 1.054 89 V CA 2.049 64.266 62.300 -0.138 0.000 1.015 89 V CB -0.858 30.881 31.823 -0.140 0.000 0.638 89 V HN 0.025 nan 8.190 nan 0.000 0.444 90 V N 0.783 120.627 119.914 -0.118 0.000 2.231 90 V HA -0.331 3.789 4.120 -0.000 0.000 0.248 90 V C 2.820 178.853 176.094 -0.102 0.000 1.054 90 V CA 2.419 64.654 62.300 -0.107 0.000 1.015 90 V CB -1.595 30.187 31.823 -0.069 0.000 0.638 90 V HN 0.572 nan 8.190 nan 0.000 0.444 91 A N -0.326 122.445 122.820 -0.082 0.000 1.948 91 A HA -0.337 3.983 4.320 -0.000 0.000 0.220 91 A C 2.208 179.744 177.584 -0.080 0.000 1.177 91 A CA 2.234 54.226 52.037 -0.074 0.000 0.636 91 A CB -0.713 18.251 19.000 -0.059 0.000 0.815 91 A HN 0.647 nan 8.150 nan 0.000 0.449 92 D N -0.105 120.240 120.400 -0.092 0.000 2.084 92 D HA -0.106 4.534 4.640 -0.000 0.000 0.196 92 D C 1.949 178.183 176.300 -0.109 0.000 0.985 92 D CA 1.343 55.287 54.000 -0.094 0.000 0.826 92 D CB -0.176 40.563 40.800 -0.102 0.000 0.978 92 D HN 0.474 nan 8.370 nan 0.000 0.456 93 I N 1.070 121.550 120.570 -0.150 0.000 2.194 93 I HA -0.274 3.896 4.170 -0.000 0.000 0.246 93 I C 2.398 178.453 176.117 -0.104 0.000 1.093 93 I CA 1.411 62.616 61.300 -0.157 0.000 1.355 93 I CB -0.166 37.703 38.000 -0.218 0.000 1.046 93 I HN 0.013 nan 8.210 nan 0.000 0.413 94 A N -0.208 122.553 122.820 -0.098 0.000 2.178 94 A HA 0.299 4.619 4.320 -0.000 0.000 0.211 94 A C 1.927 179.467 177.584 -0.073 0.000 1.157 94 A CA 0.757 52.743 52.037 -0.085 0.000 0.780 94 A CB -0.390 18.549 19.000 -0.101 0.000 0.828 94 A HN 0.560 nan 8.150 nan 0.000 0.476 95 G N -1.052 107.706 108.800 -0.069 0.000 2.175 95 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.265 95 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.265 95 G C 0.449 175.317 174.900 -0.053 0.000 0.979 95 G CA 1.106 46.173 45.100 -0.056 0.000 0.663 95 G HN 1.867 nan 8.290 nan 0.000 0.533 96 V N -3.559 116.318 119.914 -0.061 0.000 3.001 96 V HA 0.916 5.036 4.120 -0.000 0.000 0.314 96 V C -2.363 173.697 176.094 -0.057 0.000 1.099 96 V CA -2.410 59.856 62.300 -0.057 0.000 0.989 96 V CB 2.273 34.056 31.823 -0.066 0.000 1.040 96 V HN 0.091 nan 8.190 nan 0.000 0.434 97 P HA 0.284 nan 4.420 nan 0.000 0.264 97 P C -0.351 176.920 177.300 -0.048 0.000 1.236 97 P CA 0.656 63.730 63.100 -0.043 0.000 0.811 97 P CB 0.558 32.237 31.700 -0.035 0.000 0.840 98 A N 4.166 126.956 122.820 -0.051 0.000 2.330 98 A HA 0.562 4.882 4.320 -0.000 0.000 0.327 98 A C 0.005 177.565 177.584 -0.040 0.000 1.155 98 A CA -0.459 51.547 52.037 -0.052 0.000 0.803 98 A CB 1.067 20.029 19.000 -0.063 0.000 1.208 98 A HN 0.370 nan 8.150 nan 0.000 0.477 99 Q N -0.008 119.772 119.800 -0.034 0.000 2.364 99 Q HA 0.788 5.128 4.340 -0.000 0.000 0.204 99 Q C -0.589 175.396 176.000 -0.025 0.000 1.002 99 Q CA -0.438 55.349 55.803 -0.027 0.000 1.012 99 Q CB 1.728 30.453 28.738 -0.022 0.000 1.188 99 Q HN 0.816 nan 8.270 nan 0.000 0.522 100 I N 0.754 121.310 120.570 -0.022 0.000 2.686 100 I HA 0.317 4.487 4.170 -0.000 0.000 0.280 100 I C -1.978 174.122 176.117 -0.028 0.000 1.322 100 I CA -0.495 60.791 61.300 -0.023 0.000 1.107 100 I CB 0.795 38.783 38.000 -0.021 0.000 1.366 100 I HN 0.561 nan 8.210 nan 0.000 0.443 101 N N 7.451 126.129 118.700 -0.036 0.000 2.466 101 N HA 0.605 5.345 4.740 -0.000 0.000 0.294 101 N C -0.951 174.514 175.510 -0.075 0.000 1.129 101 N CA -0.511 52.511 53.050 -0.047 0.000 0.931 101 N CB 2.397 40.858 38.487 -0.043 0.000 1.193 101 N HN 0.389 nan 8.380 nan 0.000 0.500 102 I N 0.686 121.213 120.570 -0.071 0.000 2.460 102 I HA 0.509 4.679 4.170 -0.000 0.000 0.298 102 I C 0.036 176.091 176.117 -0.104 0.000 0.989 102 I CA -0.719 60.529 61.300 -0.088 0.000 1.173 102 I CB 1.560 39.529 38.000 -0.050 0.000 1.338 102 I HN 0.610 nan 8.210 nan 0.000 0.456 103 A N 4.779 127.508 122.820 -0.152 0.000 2.355 103 A HA 0.642 4.962 4.320 -0.000 0.000 0.317 103 A C -0.046 177.519 177.584 -0.031 0.000 1.094 103 A CA -0.567 51.402 52.037 -0.114 0.000 0.764 103 A CB 0.787 19.646 19.000 -0.234 0.000 1.230 103 A HN 0.734 nan 8.150 nan 0.000 0.448 104 E N -0.184 120.018 120.200 0.004 0.000 3.473 104 E HA 0.374 4.724 4.350 -0.000 0.000 0.309 104 E C -0.415 176.214 176.600 0.048 0.000 1.502 104 E CA 0.527 56.939 56.400 0.020 0.000 1.525 104 E CB 0.503 30.212 29.700 0.016 0.000 1.183 104 E HN 0.876 nan 8.360 nan 0.000 0.757 105 V N -0.189 119.748 119.914 0.039 0.000 2.655 105 V HA 0.373 4.493 4.120 -0.000 0.000 0.301 105 V C -0.522 175.588 176.094 0.026 0.000 1.082 105 V CA -1.177 61.149 62.300 0.043 0.000 0.899 105 V CB 1.621 33.467 31.823 0.038 0.000 1.014 105 V HN 0.660 nan 8.190 nan 0.000 0.429 106 R N 2.701 123.215 120.500 0.024 0.000 4.113 106 R HA 0.236 4.576 4.340 -0.000 0.000 0.179 106 R C -0.315 175.988 176.300 0.005 0.000 1.781 106 R CA -0.077 56.030 56.100 0.011 0.000 1.402 106 R CB -1.103 29.201 30.300 0.007 0.000 1.375 106 R HN 0.957 nan 8.270 nan 0.000 0.786 107 K N 0.486 120.890 120.400 0.006 0.000 6.826 107 K HA -0.097 4.223 4.320 -0.000 0.000 0.788 107 K C -2.058 174.543 176.600 0.001 0.000 2.287 107 K CA 0.522 56.810 56.287 0.002 0.000 1.704 107 K CB -0.648 31.851 32.500 -0.002 0.000 2.053 107 K HN 0.270 nan 8.250 nan 0.000 0.296 108 P HA -0.191 nan 4.420 nan 0.000 0.222 108 P C 0.455 177.751 177.300 -0.006 0.000 1.147 108 P CA 1.272 64.371 63.100 -0.001 0.000 0.790 108 P CB 0.260 31.960 31.700 0.001 0.000 0.780 109 E N -0.435 119.762 120.200 -0.005 0.000 2.463 109 E HA -0.044 4.306 4.350 -0.000 0.000 0.201 109 E C 1.520 178.114 176.600 -0.010 0.000 1.045 109 E CA 0.583 56.979 56.400 -0.007 0.000 0.872 109 E CB -0.379 29.318 29.700 -0.005 0.000 0.797 109 E HN 0.348 nan 8.360 nan 0.000 0.538 110 L N -0.120 121.096 121.223 -0.011 0.000 2.858 110 L HA 0.181 4.521 4.340 -0.000 0.000 0.251 110 L C 0.585 177.446 176.870 -0.016 0.000 1.149 110 L CA -0.282 54.550 54.840 -0.013 0.000 0.955 110 L CB 0.479 42.528 42.059 -0.016 0.000 1.289 110 L HN 0.018 nan 8.230 nan 0.000 0.542 111 D N 0.906 121.294 120.400 -0.019 0.000 2.249 111 D HA 0.260 4.900 4.640 -0.000 0.000 0.246 111 D C 0.840 177.114 176.300 -0.044 0.000 1.114 111 D CA 0.363 54.346 54.000 -0.028 0.000 0.854 111 D CB 2.567 43.353 40.800 -0.022 0.000 1.132 111 D HN 0.074 nan 8.370 nan 0.000 0.461 112 A N 5.366 128.151 122.820 -0.058 0.000 1.836 112 A HA -0.253 4.067 4.320 -0.000 0.000 0.215 112 A C 1.995 179.504 177.584 -0.124 0.000 1.214 112 A CA 2.089 54.064 52.037 -0.103 0.000 0.636 112 A CB -0.602 18.319 19.000 -0.132 0.000 0.847 112 A HN 0.691 nan 8.150 nan 0.000 0.451 113 K N -0.185 120.142 120.400 -0.122 0.000 2.044 113 K HA -0.225 4.095 4.320 -0.000 0.000 0.224 113 K C 1.795 178.349 176.600 -0.077 0.000 1.056 113 K CA 2.379 58.602 56.287 -0.106 0.000 0.962 113 K CB -0.954 31.505 32.500 -0.068 0.000 0.730 113 K HN 0.495 nan 8.250 nan 0.000 0.453 114 L N -0.422 120.771 121.223 -0.050 0.000 1.944 114 L HA -0.239 4.101 4.340 -0.000 0.000 0.218 114 L C 2.338 179.184 176.870 -0.040 0.000 1.075 114 L CA 1.780 56.600 54.840 -0.033 0.000 0.767 114 L CB -0.908 41.140 42.059 -0.019 0.000 0.890 114 L HN 0.059 nan 8.230 nan 0.000 0.434 115 V N 0.191 120.080 119.914 -0.042 0.000 2.428 115 V HA -0.385 3.735 4.120 -0.000 0.000 0.255 115 V C 2.593 178.657 176.094 -0.051 0.000 1.080 115 V CA 2.028 64.304 62.300 -0.039 0.000 1.083 115 V CB -1.099 30.701 31.823 -0.039 0.000 0.665 115 V HN 0.560 nan 8.190 nan 0.000 0.461 116 A N -0.500 122.271 122.820 -0.081 0.000 1.835 116 A HA -0.157 4.163 4.320 -0.000 0.000 0.213 116 A C 2.055 179.599 177.584 -0.068 0.000 1.210 116 A CA 1.439 53.417 52.037 -0.099 0.000 0.605 116 A CB -0.763 18.136 19.000 -0.168 0.000 0.860 116 A HN 0.457 nan 8.150 nan 0.000 0.447 117 D N 0.378 120.740 120.400 -0.063 0.000 2.172 117 D HA -0.174 4.466 4.640 -0.000 0.000 0.196 117 D C 2.467 178.754 176.300 -0.022 0.000 0.999 117 D CA 1.919 55.896 54.000 -0.039 0.000 0.856 117 D CB -0.255 40.527 40.800 -0.029 0.000 0.934 117 D HN 0.547 nan 8.370 nan 0.000 0.453 118 S N 0.039 115.727 115.700 -0.021 0.000 2.370 118 S HA -0.170 4.300 4.470 -0.000 0.000 0.226 118 S C 2.291 176.889 174.600 -0.003 0.000 1.033 118 S CA 0.814 59.008 58.200 -0.010 0.000 1.011 118 S CB -0.699 62.495 63.200 -0.009 0.000 0.852 118 S HN 0.314 nan 8.310 nan 0.000 0.457 119 I N 2.774 123.341 120.570 -0.006 0.000 2.142 119 I HA -0.209 3.961 4.170 -0.000 0.000 0.240 119 I C 3.108 179.233 176.117 0.013 0.000 1.078 119 I CA 1.741 63.045 61.300 0.008 0.000 1.343 119 I CB -1.333 36.672 38.000 0.008 0.000 1.046 119 I HN 0.515 nan 8.210 nan 0.000 0.405 120 T N -1.373 113.181 114.554 -0.001 0.000 2.653 120 T HA -0.215 4.135 4.350 -0.000 0.000 0.268 120 T C 1.973 176.681 174.700 0.013 0.000 1.035 120 T CA 1.903 64.003 62.100 0.000 0.000 1.154 120 T CB -0.784 68.073 68.868 -0.019 0.000 0.862 120 T HN 0.236 nan 8.240 nan 0.000 0.441 121 S N 1.787 117.494 115.700 0.011 0.000 2.368 121 S HA -0.164 4.306 4.470 -0.000 0.000 0.225 121 S C 2.313 176.924 174.600 0.019 0.000 1.030 121 S CA 1.336 59.545 58.200 0.015 0.000 0.999 121 S CB -0.490 62.716 63.200 0.010 0.000 0.844 121 S HN 0.625 nan 8.310 nan 0.000 0.459 122 Q N 0.713 120.524 119.800 0.020 0.000 2.061 122 Q HA -0.128 4.212 4.340 -0.000 0.000 0.204 122 Q C 2.250 178.272 176.000 0.036 0.000 0.984 122 Q CA 1.355 57.172 55.803 0.025 0.000 0.846 122 Q CB -0.606 28.147 28.738 0.025 0.000 0.902 122 Q HN 0.519 nan 8.270 nan 0.000 0.421 123 L N 0.589 121.840 121.223 0.047 0.000 1.989 123 L HA -0.223 4.117 4.340 -0.000 0.000 0.211 123 L C 2.168 179.067 176.870 0.048 0.000 1.071 123 L CA 1.468 56.347 54.840 0.065 0.000 0.749 123 L CB -0.714 41.389 42.059 0.072 0.000 0.890 123 L HN 0.213 nan 8.230 nan 0.000 0.431 124 E N 0.014 120.234 120.200 0.033 0.000 2.209 124 E HA -0.233 4.117 4.350 -0.000 0.000 0.196 124 E C 2.174 178.781 176.600 0.012 0.000 0.993 124 E CA 0.658 57.070 56.400 0.020 0.000 0.819 124 E CB -0.185 29.528 29.700 0.022 0.000 0.745 124 E HN 0.327 nan 8.360 nan 0.000 0.477 125 R N 0.742 121.252 120.500 0.018 0.000 2.323 125 R HA -0.030 4.310 4.340 -0.000 0.000 0.198 125 R C -0.147 176.163 176.300 0.017 0.000 0.988 125 R CA 0.239 56.347 56.100 0.013 0.000 1.041 125 R CB 0.046 30.355 30.300 0.014 0.000 0.926 125 R HN 0.025 nan 8.270 nan 0.000 0.476 126 R N -0.576 119.939 120.500 0.025 0.000 3.527 126 R HA -0.103 4.237 4.340 -0.000 0.000 0.288 126 R C -0.256 176.071 176.300 0.045 0.000 1.146 126 R CA 0.918 57.039 56.100 0.034 0.000 0.778 126 R CB -2.820 27.492 30.300 0.019 0.000 1.289 126 R HN 0.233 nan 8.270 nan 0.000 0.454 127 V N -2.011 117.933 119.914 0.051 0.000 2.539 127 V HA 0.585 4.705 4.120 -0.000 0.000 0.292 127 V C 1.121 177.260 176.094 0.074 0.000 1.045 127 V CA -1.071 61.256 62.300 0.046 0.000 0.945 127 V CB 1.634 33.475 31.823 0.031 0.000 0.993 127 V HN 0.155 nan 8.190 nan 0.000 0.464 128 M N 5.303 124.933 119.600 0.052 0.000 2.290 128 M HA 0.157 4.637 4.480 -0.000 0.000 0.356 128 M C 0.813 177.126 176.300 0.022 0.000 1.448 128 M CA 0.375 55.711 55.300 0.060 0.000 0.993 128 M CB -0.154 32.422 32.600 -0.041 0.000 1.934 128 M HN 0.868 nan 8.290 nan 0.000 0.461 129 F N 1.895 121.862 119.950 0.027 0.000 2.091 129 F HA -0.230 4.297 4.527 -0.000 0.000 0.299 129 F C 2.132 177.947 175.800 0.026 0.000 1.103 129 F CA 1.605 59.623 58.000 0.030 0.000 1.228 129 F CB -0.809 38.213 39.000 0.036 0.000 0.984 129 F HN 0.502 nan 8.300 nan 0.000 0.477 130 R N 0.584 120.234 120.500 -1.417 0.000 2.096 130 R HA -0.177 4.163 4.340 -0.000 0.000 0.240 130 R C 2.259 178.328 176.300 -0.385 0.000 1.139 130 R CA 1.713 57.239 56.100 -0.957 0.000 0.952 130 R CB -0.734 28.947 30.300 -1.032 0.000 0.854 130 R HN 0.250 nan 8.270 nan 0.000 0.436 131 R N 0.079 120.405 120.500 -0.288 0.000 2.113 131 R HA -0.069 4.271 4.340 -0.000 0.000 0.231 131 R C 2.191 178.453 176.300 -0.064 0.000 1.129 131 R CA 2.309 58.328 56.100 -0.135 0.000 0.915 131 R CB -1.229 29.017 30.300 -0.090 0.000 0.837 131 R HN 0.400 nan 8.270 nan 0.000 0.430 132 A N 0.316 123.114 122.820 -0.037 0.000 1.903 132 A HA -0.314 4.006 4.320 -0.000 0.000 0.219 132 A C 2.291 179.889 177.584 0.024 0.000 1.191 132 A CA 2.192 54.231 52.037 0.005 0.000 0.638 132 A CB -0.716 18.299 19.000 0.025 0.000 0.823 132 A HN 0.470 nan 8.150 nan 0.000 0.451 133 M N -1.006 118.611 119.600 0.029 0.000 2.399 133 M HA -0.265 4.215 4.480 -0.000 0.000 0.263 133 M C 2.332 178.718 176.300 0.144 0.000 1.067 133 M CA 2.606 57.960 55.300 0.089 0.000 1.084 133 M CB -0.310 32.349 32.600 0.099 0.000 1.252 133 M HN 0.480 nan 8.290 nan 0.000 0.454 134 K N -0.510 119.988 120.400 0.164 0.000 2.127 134 K HA -0.274 4.046 4.320 -0.000 0.000 0.208 134 K C 1.952 178.647 176.600 0.158 0.000 1.047 134 K CA 1.953 58.422 56.287 0.303 0.000 0.927 134 K CB -0.109 32.469 32.500 0.130 0.000 0.716 134 K HN 0.179 nan 8.250 nan 0.000 0.450 135 R N 0.121 120.664 120.500 0.073 0.000 2.088 135 R HA -0.128 4.212 4.340 -0.000 0.000 0.232 135 R C 2.190 178.512 176.300 0.036 0.000 1.136 135 R CA 1.900 58.025 56.100 0.042 0.000 0.926 135 R CB -0.654 29.658 30.300 0.020 0.000 0.837 135 R HN 0.323 nan 8.270 nan 0.000 0.429 136 A N -0.106 122.734 122.820 0.032 0.000 1.917 136 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 136 A C 2.307 179.896 177.584 0.009 0.000 1.182 136 A CA 2.029 54.077 52.037 0.017 0.000 0.633 136 A CB -0.918 18.090 19.000 0.014 0.000 0.819 136 A HN 0.227 nan 8.150 nan 0.000 0.448 137 V N -0.496 119.426 119.914 0.013 0.000 2.219 137 V HA -0.379 3.741 4.120 -0.000 0.000 0.248 137 V C 2.681 178.756 176.094 -0.031 0.000 1.053 137 V CA 2.542 64.820 62.300 -0.036 0.000 1.009 137 V CB -1.086 30.672 31.823 -0.109 0.000 0.636 137 V HN 0.601 nan 8.190 nan 0.000 0.445 138 Q N 0.463 120.262 119.800 -0.003 0.000 1.998 138 Q HA -0.234 4.106 4.340 -0.000 0.000 0.209 138 Q C 2.060 178.059 176.000 -0.002 0.000 1.002 138 Q CA 2.627 58.431 55.803 0.002 0.000 0.858 138 Q CB -0.741 28.011 28.738 0.023 0.000 0.932 138 Q HN 0.760 nan 8.270 nan 0.000 0.416 139 N N -0.747 117.955 118.700 0.003 0.000 2.060 139 N HA -0.264 4.476 4.740 -0.000 0.000 0.195 139 N C 1.618 177.126 175.510 -0.004 0.000 1.028 139 N CA 0.960 54.011 53.050 0.001 0.000 0.861 139 N CB -0.269 38.219 38.487 0.002 0.000 1.029 139 N HN 0.324 nan 8.380 nan 0.000 0.428 140 A N 0.881 123.697 122.820 -0.007 0.000 1.902 140 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 140 A C 2.152 179.730 177.584 -0.009 0.000 1.181 140 A CA 1.426 53.458 52.037 -0.008 0.000 0.623 140 A CB -0.464 18.531 19.000 -0.009 0.000 0.818 140 A HN 0.217 nan 8.150 nan 0.000 0.443 141 M N -0.931 118.661 119.600 -0.014 0.000 2.254 141 M HA 0.011 4.491 4.480 -0.000 0.000 0.265 141 M C 2.046 178.341 176.300 -0.008 0.000 1.066 141 M CA 1.391 56.684 55.300 -0.012 0.000 1.123 141 M CB -0.294 32.292 32.600 -0.023 0.000 1.388 141 M HN 0.463 nan 8.290 nan 0.000 0.425 142 R N -0.481 120.015 120.500 -0.006 0.000 2.062 142 R HA -0.029 4.311 4.340 -0.000 0.000 0.229 142 R C 1.276 177.573 176.300 -0.005 0.000 1.128 142 R CA 0.966 57.063 56.100 -0.004 0.000 0.960 142 R CB -0.233 30.066 30.300 -0.001 0.000 0.855 142 R HN 0.272 nan 8.270 nan 0.000 0.432 143 L N 0.868 122.088 121.223 -0.006 0.000 2.749 143 L HA 0.068 4.408 4.340 -0.000 0.000 0.245 143 L C 1.135 177.998 176.870 -0.011 0.000 1.156 143 L CA 1.491 56.327 54.840 -0.007 0.000 0.890 143 L CB -0.986 41.070 42.059 -0.006 0.000 1.036 143 L HN 0.643 nan 8.230 nan 0.000 0.441 144 G N -1.374 107.419 108.800 -0.012 0.000 2.348 144 G HA2 0.220 4.180 3.960 -0.000 0.000 0.199 144 G HA3 0.220 4.180 3.960 -0.000 0.000 0.199 144 G C -0.077 174.811 174.900 -0.020 0.000 1.235 144 G CA -0.309 44.781 45.100 -0.017 0.000 1.264 144 G HN 0.871 nan 8.290 nan 0.000 0.543 145 A N -1.287 121.512 122.820 -0.034 0.000 3.277 145 A HA 0.128 4.448 4.320 -0.000 0.000 0.654 145 A C 0.814 178.383 177.584 -0.024 0.000 0.495 145 A CA 2.090 54.103 52.037 -0.039 0.000 0.233 145 A CB -1.117 17.876 19.000 -0.012 0.000 3.774 145 A HN 1.691 nan 8.150 nan 0.000 0.535 146 K N 0.037 120.430 120.400 -0.012 0.000 2.436 146 K HA 0.391 4.711 4.320 -0.000 0.000 0.198 146 K C 0.814 177.550 176.600 0.226 0.000 1.174 146 K CA 0.805 57.149 56.287 0.095 0.000 0.951 146 K CB 1.175 33.708 32.500 0.054 0.000 1.040 146 K HN 1.559 nan 8.250 nan 0.000 0.536 147 G N 1.281 110.226 108.800 0.242 0.000 2.759 147 G HA2 0.580 4.540 3.960 -0.000 0.000 0.297 147 G HA3 0.580 4.540 3.960 -0.000 0.000 0.297 147 G C -1.949 173.033 174.900 0.135 0.000 1.434 147 G CA -0.427 44.790 45.100 0.195 0.000 0.980 147 G HN 0.053 nan 8.290 nan 0.000 0.531 148 I N 0.517 121.118 120.570 0.052 0.000 2.686 148 I HA 0.768 4.938 4.170 -0.000 0.000 0.295 148 I C -1.454 174.661 176.117 -0.003 0.000 1.114 148 I CA -1.201 60.126 61.300 0.045 0.000 1.038 148 I CB 2.373 40.372 38.000 -0.002 0.000 1.238 148 I HN 0.460 nan 8.210 nan 0.000 0.420 149 K N 7.186 127.638 120.400 0.086 0.000 2.705 149 K HA 0.444 4.764 4.320 -0.000 0.000 0.238 149 K C -2.006 174.698 176.600 0.173 0.000 0.996 149 K CA -0.488 55.825 56.287 0.043 0.000 1.007 149 K CB 1.488 34.003 32.500 0.026 0.000 1.206 149 K HN 0.454 nan 8.250 nan 0.000 0.488 150 V N 2.949 122.877 119.914 0.024 0.000 2.546 150 V HA 0.302 4.422 4.120 -0.000 0.000 0.284 150 V C -0.103 176.042 176.094 0.085 0.000 1.050 150 V CA -0.277 62.058 62.300 0.059 0.000 0.981 150 V CB 1.329 33.187 31.823 0.058 0.000 0.990 150 V HN 0.764 nan 8.190 nan 0.000 0.474 151 E N 3.349 123.628 120.200 0.131 0.000 2.302 151 E HA 0.479 4.829 4.350 -0.000 0.000 0.263 151 E C -1.725 174.976 176.600 0.169 0.000 0.897 151 E CA -0.472 56.053 56.400 0.209 0.000 0.809 151 E CB 1.980 31.909 29.700 0.382 0.000 1.270 151 E HN 0.499 nan 8.360 nan 0.000 0.410 152 V N 3.588 123.619 119.914 0.194 0.000 2.439 152 V HA 0.246 4.366 4.120 -0.000 0.000 0.282 152 V C 0.958 177.133 176.094 0.134 0.000 1.039 152 V CA -0.501 61.889 62.300 0.150 0.000 0.913 152 V CB 0.981 32.921 31.823 0.195 0.000 0.983 152 V HN 0.806 nan 8.190 nan 0.000 0.460 153 S N 4.653 120.403 115.700 0.083 0.000 2.587 153 S HA 0.371 4.841 4.470 -0.000 0.000 0.252 153 S C 0.905 175.520 174.600 0.025 0.000 1.282 153 S CA 0.154 58.392 58.200 0.063 0.000 0.977 153 S CB 0.068 63.289 63.200 0.035 0.000 1.015 153 S HN 1.156 nan 8.310 nan 0.000 0.557 154 G N -1.265 107.538 108.800 0.004 0.000 2.529 154 G HA2 0.316 4.276 3.960 -0.000 0.000 0.277 154 G HA3 0.316 4.276 3.960 -0.000 0.000 0.277 154 G C 0.184 175.047 174.900 -0.062 0.000 1.383 154 G CA -0.469 44.612 45.100 -0.032 0.000 1.050 154 G HN 0.749 nan 8.290 nan 0.000 0.526 155 R N -2.209 118.237 120.500 -0.090 0.000 3.946 155 R HA -0.141 4.199 4.340 -0.000 0.000 0.329 155 R C 0.551 176.760 176.300 -0.153 0.000 1.209 155 R CA 0.330 56.359 56.100 -0.119 0.000 0.909 155 R CB -2.039 28.220 30.300 -0.067 0.000 1.355 155 R HN 0.491 nan 8.270 nan 0.000 0.539 156 L N 0.660 121.752 121.223 -0.219 0.000 2.615 156 L HA -0.100 4.240 4.340 -0.000 0.000 0.284 156 L C 1.740 178.388 176.870 -0.371 0.000 1.237 156 L CA 1.579 56.172 54.840 -0.411 0.000 0.905 156 L CB 0.139 41.793 42.059 -0.674 0.000 1.149 156 L HN 0.616 nan 8.230 nan 0.000 0.499 157 G N 2.829 111.466 108.800 -0.272 0.000 2.233 157 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.270 157 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.270 157 G C 0.982 175.850 174.900 -0.053 0.000 1.011 157 G CA 0.706 45.761 45.100 -0.076 0.000 0.762 157 G HN 1.495 nan 8.290 nan 0.000 0.511 158 G N -1.373 107.366 108.800 -0.102 0.000 2.233 158 G HA2 0.094 4.054 3.960 -0.000 0.000 0.270 158 G HA3 0.094 4.054 3.960 -0.000 0.000 0.270 158 G C 1.010 175.629 174.900 -0.467 0.000 1.011 158 G CA 1.217 46.048 45.100 -0.449 0.000 0.762 158 G HN 2.338 nan 8.290 nan 0.000 0.511 159 A N -0.600 122.062 122.820 -0.264 0.000 2.521 159 A HA 0.452 4.772 4.320 -0.000 0.000 0.237 159 A C 1.456 178.912 177.584 -0.213 0.000 1.087 159 A CA 1.090 53.007 52.037 -0.199 0.000 0.777 159 A CB 0.265 19.172 19.000 -0.155 0.000 1.035 159 A HN 0.458 nan 8.150 nan 0.000 0.510 160 E N -0.298 119.812 120.200 -0.151 0.000 2.072 160 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 160 E C -0.209 176.325 176.600 -0.109 0.000 0.985 160 E CA 1.065 57.389 56.400 -0.126 0.000 0.801 160 E CB -0.169 29.481 29.700 -0.083 0.000 0.750 160 E HN 0.633 nan 8.360 nan 0.000 0.452 161 I N 1.251 121.764 120.570 -0.095 0.000 2.312 161 I HA 0.175 4.345 4.170 -0.000 0.000 0.290 161 I C 0.112 176.175 176.117 -0.089 0.000 1.008 161 I CA -0.522 60.732 61.300 -0.078 0.000 1.226 161 I CB 1.575 39.539 38.000 -0.060 0.000 1.371 161 I HN -0.122 nan 8.210 nan 0.000 0.468 162 A N 7.052 129.822 122.820 -0.083 0.000 2.507 162 A HA 0.582 4.902 4.320 -0.000 0.000 0.235 162 A C 0.276 177.819 177.584 -0.070 0.000 1.070 162 A CA 0.099 52.086 52.037 -0.082 0.000 0.768 162 A CB 0.160 19.125 19.000 -0.059 0.000 1.011 162 A HN 0.880 nan 8.150 nan 0.000 0.502 163 R N 0.111 120.565 120.500 -0.077 0.000 2.561 163 R HA 0.542 4.882 4.340 -0.000 0.000 0.266 163 R C -1.133 175.146 176.300 -0.035 0.000 1.091 163 R CA -0.517 55.549 56.100 -0.056 0.000 0.927 163 R CB 0.494 30.753 30.300 -0.070 0.000 1.240 163 R HN 0.422 nan 8.270 nan 0.000 0.449 164 T N 1.602 116.167 114.554 0.019 0.000 2.910 164 T HA 0.240 4.590 4.350 -0.000 0.000 0.293 164 T C -0.302 174.484 174.700 0.144 0.000 1.015 164 T CA -0.308 61.846 62.100 0.089 0.000 1.094 164 T CB 1.298 70.247 68.868 0.135 0.000 0.968 164 T HN 0.568 nan 8.240 nan 0.000 0.521 165 E N 0.467 120.804 120.200 0.228 0.000 2.232 165 E HA 0.471 4.821 4.350 -0.000 0.000 0.264 165 E C -0.793 176.107 176.600 0.501 0.000 0.973 165 E CA -0.714 55.883 56.400 0.328 0.000 0.849 165 E CB 1.220 31.152 29.700 0.387 0.000 1.198 165 E HN 0.663 nan 8.360 nan 0.000 0.407 166 W N 1.534 122.941 121.300 0.179 0.000 2.411 166 W HA 0.337 4.997 4.660 -0.000 0.000 0.635 166 W C -0.691 176.006 176.519 0.296 0.000 1.546 166 W CA -0.321 57.140 57.345 0.194 0.000 0.928 166 W CB 0.386 29.935 29.460 0.148 0.000 3.383 166 W HN 0.378 nan 8.180 nan 0.000 0.732 167 Y N 2.183 122.484 120.300 0.001 0.000 2.601 167 Y HA -0.057 4.493 4.550 -0.000 0.000 0.022 167 Y C -0.531 175.206 175.900 -0.271 0.000 1.818 167 Y CA 0.101 58.152 58.100 -0.082 0.000 1.355 167 Y CB -0.646 37.821 38.460 0.013 0.000 2.008 167 Y HN 0.338 nan 8.280 nan 0.000 0.266 168 R N 4.553 124.803 120.500 -0.416 0.000 2.808 168 R HA 0.452 4.792 4.340 -0.000 0.000 0.254 168 R C -1.714 174.398 176.300 -0.313 0.000 1.145 168 R CA -0.345 55.519 56.100 -0.394 0.000 1.066 168 R CB 1.500 31.554 30.300 -0.409 0.000 1.268 168 R HN 0.775 nan 8.270 nan 0.000 0.447 169 E N 1.145 121.177 120.200 -0.280 0.000 2.263 169 E HA 0.673 5.023 4.350 -0.000 0.000 0.264 169 E C -0.656 175.891 176.600 -0.090 0.000 0.923 169 E CA -0.335 55.958 56.400 -0.179 0.000 0.802 169 E CB 1.779 31.360 29.700 -0.198 0.000 1.228 169 E HN 0.918 nan 8.360 nan 0.000 0.417 170 G N 1.882 110.653 108.800 -0.048 0.000 2.850 170 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.686 170 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.686 170 G C -0.499 174.394 174.900 -0.011 0.000 1.164 170 G CA -0.437 44.663 45.100 0.001 0.000 0.826 170 G HN 0.599 nan 8.290 nan 0.000 0.586 171 R N -0.076 120.413 120.500 -0.018 0.000 2.504 171 R HA 0.290 4.630 4.340 -0.000 0.000 0.291 171 R C -0.136 176.043 176.300 -0.202 0.000 0.974 171 R CA -0.175 55.856 56.100 -0.116 0.000 1.077 171 R CB 0.520 30.729 30.300 -0.152 0.000 0.926 171 R HN 0.585 nan 8.270 nan 0.000 0.407 172 V N 4.991 124.774 119.914 -0.218 0.000 2.260 172 V HA 0.189 4.309 4.120 -0.000 0.000 0.263 172 V C -1.816 174.114 176.094 -0.274 0.000 1.036 172 V CA -1.473 60.695 62.300 -0.221 0.000 0.874 172 V CB 1.042 32.781 31.823 -0.139 0.000 1.116 172 V HN 0.851 nan 8.190 nan 0.000 0.454 173 P HA 0.219 nan 4.420 nan 0.000 0.260 173 P C 0.650 177.862 177.300 -0.146 0.000 1.651 173 P CA -0.145 62.793 63.100 -0.269 0.000 1.139 173 P CB 1.116 32.598 31.700 -0.364 0.000 1.756 174 L N 1.585 122.741 121.223 -0.112 0.000 2.362 174 L HA -0.118 4.222 4.340 -0.000 0.000 0.219 174 L C 2.235 179.045 176.870 -0.099 0.000 1.134 174 L CA 1.463 56.232 54.840 -0.119 0.000 0.807 174 L CB -0.970 40.941 42.059 -0.247 0.000 0.927 174 L HN 0.341 nan 8.230 nan 0.000 0.447 175 H N -1.262 117.744 119.070 -0.107 0.000 2.343 175 H HA 0.029 4.585 4.556 -0.000 0.000 0.303 175 H C 0.747 176.044 175.328 -0.052 0.000 1.068 175 H CA 0.820 56.824 56.048 -0.074 0.000 1.359 175 H CB -0.242 29.476 29.762 -0.074 0.000 1.402 175 H HN 0.070 nan 8.280 nan 0.000 0.515 176 T N 3.272 117.866 114.554 0.068 0.000 2.708 176 T HA -0.045 4.305 4.350 -0.000 0.000 0.257 176 T C 1.535 176.257 174.700 0.037 0.000 1.002 176 T CA 0.001 62.122 62.100 0.034 0.000 1.269 176 T CB -0.362 68.507 68.868 0.001 0.000 0.966 176 T HN 0.215 nan 8.240 nan 0.000 0.534 177 L N 2.257 123.498 121.223 0.029 0.000 1.976 177 L HA -0.144 4.196 4.340 -0.000 0.000 0.223 177 L C 2.209 179.105 176.870 0.042 0.000 1.081 177 L CA 1.346 56.199 54.840 0.021 0.000 0.784 177 L CB -0.449 41.617 42.059 0.011 0.000 0.896 177 L HN 0.499 nan 8.230 nan 0.000 0.438 178 R N 0.698 121.226 120.500 0.048 0.000 3.152 178 R HA 0.128 4.468 4.340 -0.000 0.000 0.209 178 R C 0.153 176.522 176.300 0.115 0.000 1.649 178 R CA 0.665 56.802 56.100 0.063 0.000 1.185 178 R CB 0.009 30.340 30.300 0.051 0.000 1.258 178 R HN 0.410 nan 8.270 nan 0.000 0.656 179 A N 2.605 125.519 122.820 0.155 0.000 2.644 179 A HA 0.048 4.368 4.320 -0.000 0.000 0.193 179 A C -0.158 177.606 177.584 0.300 0.000 1.464 179 A CA 0.136 52.375 52.037 0.337 0.000 1.095 179 A CB 0.286 19.467 19.000 0.301 0.000 1.405 179 A HN 0.766 nan 8.150 nan 0.000 0.558 180 D N 0.357 120.844 120.400 0.144 0.000 4.075 180 D HA -0.168 4.472 4.640 -0.000 0.000 0.228 180 D C -1.276 175.098 176.300 0.123 0.000 1.057 180 D CA 0.894 54.940 54.000 0.076 0.000 1.199 180 D CB -0.646 40.147 40.800 -0.011 0.000 0.777 180 D HN 0.248 nan 8.370 nan 0.000 0.388 181 I N 3.600 124.263 120.570 0.155 0.000 2.439 181 I HA 0.179 4.349 4.170 -0.000 0.000 0.285 181 I C 0.203 176.429 176.117 0.181 0.000 1.021 181 I CA -0.746 60.681 61.300 0.211 0.000 1.091 181 I CB 1.651 39.819 38.000 0.280 0.000 1.242 181 I HN 0.066 nan 8.210 nan 0.000 0.439 182 D N 5.524 126.004 120.400 0.133 0.000 2.383 182 D HA 0.018 4.658 4.640 -0.000 0.000 0.245 182 D C -1.147 175.221 176.300 0.112 0.000 1.263 182 D CA 0.260 54.312 54.000 0.086 0.000 0.936 182 D CB 0.084 40.900 40.800 0.025 0.000 1.053 182 D HN 0.349 nan 8.370 nan 0.000 0.507 183 Y N 3.359 123.648 120.300 -0.018 0.000 2.387 183 Y HA 0.522 5.072 4.550 -0.000 0.000 0.336 183 Y C -0.609 175.206 175.900 -0.142 0.000 1.067 183 Y CA -0.732 57.282 58.100 -0.143 0.000 1.114 183 Y CB 1.016 39.434 38.460 -0.070 0.000 1.208 183 Y HN 0.409 nan 8.280 nan 0.000 0.458 184 N N 1.173 119.220 118.700 -1.087 0.000 3.348 184 N HA 0.488 5.228 4.740 -0.000 0.000 0.233 184 N C -1.809 173.193 175.510 -0.846 0.000 1.440 184 N CA -0.506 52.039 53.050 -0.842 0.000 0.887 184 N CB 1.769 40.034 38.487 -0.370 0.000 1.410 184 N HN 0.743 nan 8.380 nan 0.000 0.502 185 T N -1.650 112.583 114.554 -0.535 0.000 2.838 185 T HA 0.838 5.188 4.350 -0.000 0.000 0.292 185 T C -1.156 173.421 174.700 -0.204 0.000 1.113 185 T CA -0.652 61.225 62.100 -0.371 0.000 1.008 185 T CB 1.438 70.115 68.868 -0.318 0.000 1.259 185 T HN 0.567 nan 8.240 nan 0.000 0.520 186 S N -0.655 114.956 115.700 -0.149 0.000 2.543 186 S HA 0.529 4.999 4.470 -0.000 0.000 0.273 186 S C -1.511 173.036 174.600 -0.089 0.000 1.152 186 S CA -1.039 57.105 58.200 -0.094 0.000 0.910 186 S CB 1.582 64.735 63.200 -0.079 0.000 1.105 186 S HN 0.840 nan 8.310 nan 0.000 0.465 187 E N 1.072 121.219 120.200 -0.089 0.000 2.197 187 E HA 0.593 4.943 4.350 -0.000 0.000 0.281 187 E C -0.662 175.799 176.600 -0.231 0.000 0.995 187 E CA -0.876 55.415 56.400 -0.182 0.000 0.808 187 E CB 1.852 31.415 29.700 -0.229 0.000 1.093 187 E HN 0.808 nan 8.360 nan 0.000 0.394 188 A N 4.485 127.157 122.820 -0.247 0.000 2.328 188 A HA 0.237 4.557 4.320 -0.000 0.000 0.318 188 A C -0.703 176.769 177.584 -0.187 0.000 1.347 188 A CA -0.719 51.229 52.037 -0.148 0.000 0.842 188 A CB 0.194 19.166 19.000 -0.046 0.000 1.148 188 A HN 0.609 nan 8.150 nan 0.000 0.499 189 H N 3.054 122.135 119.070 0.018 0.000 3.109 189 H HA 0.151 4.707 4.556 -0.000 0.000 0.266 189 H C 0.301 175.636 175.328 0.011 0.000 1.334 189 H CA 0.211 56.271 56.048 0.020 0.000 1.456 189 H CB -0.010 29.758 29.762 0.010 0.000 1.587 189 H HN 0.590 nan 8.280 nan 0.000 0.500 190 T N 0.897 115.507 114.554 0.094 0.000 2.770 190 T HA -0.039 4.311 4.350 -0.000 0.000 0.281 190 T C 2.001 176.673 174.700 -0.047 0.000 0.981 190 T CA -0.028 62.090 62.100 0.031 0.000 0.955 190 T CB 0.746 69.664 68.868 0.083 0.000 1.060 190 T HN 0.666 nan 8.240 nan 0.000 0.531 191 T N -1.155 113.238 114.554 -0.269 0.000 2.918 191 T HA -0.190 4.160 4.350 -0.000 0.000 0.271 191 T C 0.254 174.792 174.700 -0.269 0.000 1.104 191 T CA 1.098 62.979 62.100 -0.366 0.000 1.114 191 T CB -0.694 67.814 68.868 -0.600 0.000 0.855 191 T HN 0.696 nan 8.240 nan 0.000 0.518 192 Y N -0.553 119.761 120.300 0.023 0.000 2.520 192 Y HA 0.694 5.244 4.550 -0.000 0.000 0.339 192 Y C 0.447 176.358 175.900 0.018 0.000 1.113 192 Y CA -2.045 56.066 58.100 0.018 0.000 1.255 192 Y CB 0.194 38.659 38.460 0.009 0.000 1.099 192 Y HN 0.448 nan 8.280 nan 0.000 0.628 193 G N -0.111 108.815 108.800 0.211 0.000 2.566 193 G HA2 0.141 4.101 3.960 -0.000 0.000 0.599 193 G HA3 0.141 4.101 3.960 -0.000 0.000 0.599 193 G C -1.666 173.303 174.900 0.116 0.000 1.292 193 G CA -0.571 44.615 45.100 0.144 0.000 0.922 193 G HN 0.602 nan 8.290 nan 0.000 0.514 194 V N 0.013 119.956 119.914 0.048 0.000 2.994 194 V HA 0.810 4.930 4.120 -0.000 0.000 0.318 194 V C 0.521 176.582 176.094 -0.056 0.000 1.085 194 V CA -0.707 61.550 62.300 -0.072 0.000 0.998 194 V CB 1.864 33.596 31.823 -0.152 0.000 1.063 194 V HN 0.788 nan 8.190 nan 0.000 0.447 195 I N 1.946 122.459 120.570 -0.096 0.000 2.542 195 I HA 0.400 4.570 4.170 -0.000 0.000 0.278 195 I C 0.664 176.746 176.117 -0.058 0.000 1.069 195 I CA -0.270 61.003 61.300 -0.045 0.000 1.100 195 I CB 1.439 39.434 38.000 -0.007 0.000 1.204 195 I HN 0.762 nan 8.210 nan 0.000 0.470 196 G N 4.507 113.280 108.800 -0.045 0.000 2.544 196 G HA2 0.486 4.446 3.960 -0.000 0.000 0.242 196 G HA3 0.486 4.446 3.960 -0.000 0.000 0.242 196 G C -0.524 174.362 174.900 -0.023 0.000 1.247 196 G CA -0.022 45.052 45.100 -0.044 0.000 0.840 196 G HN 0.319 nan 8.290 nan 0.000 0.578 197 V N 1.676 121.557 119.914 -0.055 0.000 2.711 197 V HA 0.357 4.477 4.120 -0.000 0.000 0.304 197 V C -0.571 175.425 176.094 -0.164 0.000 1.097 197 V CA -0.943 61.321 62.300 -0.060 0.000 0.906 197 V CB 2.069 33.864 31.823 -0.047 0.000 1.015 197 V HN 0.820 nan 8.190 nan 0.000 0.427 198 K N 3.734 124.007 120.400 -0.211 0.000 2.307 198 K HA 0.731 5.051 4.320 -0.000 0.000 0.263 198 K C -0.659 175.540 176.600 -0.668 0.000 0.973 198 K CA -0.725 55.248 56.287 -0.524 0.000 0.846 198 K CB 2.370 34.538 32.500 -0.554 0.000 1.100 198 K HN 0.582 nan 8.250 nan 0.000 0.438 199 V N -0.568 118.960 119.914 -0.644 0.000 2.427 199 V HA 0.552 4.672 4.120 -0.000 0.000 0.286 199 V C -0.816 175.045 176.094 -0.389 0.000 1.034 199 V CA -0.758 61.314 62.300 -0.380 0.000 0.893 199 V CB 0.722 32.413 31.823 -0.219 0.000 0.982 199 V HN 0.683 nan 8.190 nan 0.000 0.452 200 W N 4.693 126.038 121.300 0.074 0.000 2.600 200 W HA 0.727 5.387 4.660 -0.000 0.000 0.325 200 W C -0.928 175.622 176.519 0.053 0.000 1.034 200 W CA -0.969 56.437 57.345 0.100 0.000 1.226 200 W CB 2.187 31.674 29.460 0.045 0.000 1.379 200 W HN 0.564 nan 8.180 nan 0.000 0.466 201 I N 4.270 125.002 120.570 0.271 0.000 2.497 201 I HA 0.124 4.294 4.170 -0.000 0.000 0.284 201 I C -0.793 175.451 176.117 0.210 0.000 1.060 201 I CA -0.810 60.598 61.300 0.180 0.000 1.071 201 I CB 1.619 39.669 38.000 0.083 0.000 1.216 201 I HN 0.116 nan 8.210 nan 0.000 0.442 202 F N 7.792 127.779 119.950 0.062 0.000 2.462 202 F HA 0.352 4.879 4.527 -0.000 0.000 0.354 202 F C 1.081 176.896 175.800 0.024 0.000 1.192 202 F CA -0.286 57.739 58.000 0.041 0.000 1.173 202 F CB 0.330 39.344 39.000 0.023 0.000 1.402 202 F HN 0.386 nan 8.300 nan 0.000 0.595 203 K N 3.413 123.604 120.400 -0.349 0.000 1.984 203 K HA 0.188 4.508 4.320 -0.000 0.000 0.209 203 K C 0.906 177.127 176.600 -0.631 0.000 1.046 203 K CA 1.001 57.067 56.287 -0.368 0.000 0.934 203 K CB -0.204 32.181 32.500 -0.192 0.000 0.717 203 K HN 0.674 nan 8.250 nan 0.000 0.438 204 G N -0.207 108.136 108.800 -0.763 0.000 2.742 204 G HA2 0.125 4.085 3.960 -0.000 0.000 0.296 204 G HA3 0.125 4.085 3.960 -0.000 0.000 0.296 204 G C -0.369 174.283 174.900 -0.414 0.000 1.436 204 G CA -0.594 44.121 45.100 -0.641 0.000 0.928 204 G HN -0.122 nan 8.290 nan 0.000 0.520 205 E N 0.110 120.259 120.200 -0.086 0.000 1.983 205 E HA -0.134 4.216 4.350 -0.000 0.000 0.208 205 E C 1.594 178.266 176.600 0.119 0.000 1.006 205 E CA 0.572 57.120 56.400 0.247 0.000 0.872 205 E CB -0.003 29.837 29.700 0.233 0.000 0.806 205 E HN 0.377 nan 8.360 nan 0.000 0.510 206 I N 0.000 120.609 120.570 0.064 0.000 2.984 206 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 206 I CA 0.000 61.324 61.300 0.040 0.000 1.566 206 I CB 0.000 38.014 38.000 0.024 0.000 1.214 206 I HN 0.000 nan 8.210 nan 0.000 0.494