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 3g17_1_C DATA FIRST_RESID 3 DATA SEQUENCE LSVAIIGPGA VGTTIAYELQ QSLPHTTLIG RHAKTITYYT VPHAPAQDIV DATA SEQUENCE VKGYEDVTNT FDVIIIAVKT HQLDAVIPHL TYLAHEDTLI ILAQNGYGQL DATA SEQUENCE EHIPFKNVCQ AVVYISGQKK GDVVTHFRDY QLRIQDNALT RQFRDLVQDS DATA SEQUENCE QIDIVLEANI QQAIWYKLLV NLGINSITAL GRQTVAIMHN PEIRILCRQL DATA SEQUENCE LLDGCRVAQA EGLNFSEQTV DTIMTIYQGY PDEMGTSMYY DIVHQQPLEV DATA SEQUENCE EAIQGFIYRR AREHNLDTPY LDTIYSFLRA YQQNE 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.952 176.870 0.137 0.000 1.165 3 L CA 0.000 54.904 54.840 0.106 0.000 0.813 3 L CB 0.000 42.126 42.059 0.111 0.000 0.961 4 S N 2.104 117.905 115.700 0.168 0.000 2.482 4 S HA 0.891 5.361 4.470 -0.000 0.000 0.303 4 S C -1.165 173.613 174.600 0.297 0.000 1.091 4 S CA -0.440 57.900 58.200 0.233 0.000 1.057 4 S CB 1.562 64.880 63.200 0.197 0.000 1.031 4 S HN 0.348 nan 8.310 nan 0.000 0.485 5 V N 3.252 123.341 119.914 0.291 0.000 2.588 5 V HA 0.864 4.983 4.120 -0.000 0.000 0.304 5 V C -0.097 175.904 176.094 -0.155 0.000 1.042 5 V CA -0.727 61.640 62.300 0.113 0.000 0.877 5 V CB 1.391 33.303 31.823 0.149 0.000 0.996 5 V HN 0.988 nan 8.190 nan 0.000 0.425 6 A N 5.133 127.677 122.820 -0.460 0.000 2.386 6 A HA 0.965 5.285 4.320 -0.000 0.000 0.311 6 A C -1.165 176.176 177.584 -0.406 0.000 1.068 6 A CA -0.521 51.064 52.037 -0.753 0.000 0.743 6 A CB 1.232 19.323 19.000 -1.516 0.000 1.258 6 A HN 0.708 nan 8.150 nan 0.000 0.429 7 I N 2.136 122.513 120.570 -0.321 0.000 2.389 7 I HA 0.385 4.555 4.170 -0.000 0.000 0.288 7 I C -0.507 175.469 176.117 -0.236 0.000 0.999 7 I CA 0.054 61.219 61.300 -0.225 0.000 1.129 7 I CB 1.661 39.569 38.000 -0.153 0.000 1.288 7 I HN 0.499 nan 8.210 nan 0.000 0.444 8 I N 5.739 126.187 120.570 -0.203 0.000 2.321 8 I HA 0.645 4.815 4.170 -0.000 0.000 0.291 8 I C 0.386 176.416 176.117 -0.145 0.000 0.998 8 I CA -0.243 60.946 61.300 -0.185 0.000 1.227 8 I CB 1.329 39.258 38.000 -0.117 0.000 1.368 8 I HN 0.810 nan 8.210 nan 0.000 0.466 9 G N 7.453 116.156 108.800 -0.160 0.000 2.607 9 G HA2 -0.062 3.897 3.960 -0.000 0.000 0.613 9 G HA3 -0.062 3.897 3.960 -0.000 0.000 0.613 9 G C -2.713 172.119 174.900 -0.114 0.000 1.099 9 G CA -1.017 44.010 45.100 -0.121 0.000 1.280 9 G HN 0.426 nan 8.290 nan 0.000 0.573 10 P HA 0.293 nan 4.420 nan 0.000 0.218 10 P C 1.081 178.338 177.300 -0.072 0.000 1.793 10 P CA 0.833 63.874 63.100 -0.099 0.000 0.941 10 P CB 0.454 32.092 31.700 -0.103 0.000 1.919 11 G N 0.297 109.056 108.800 -0.067 0.000 2.702 11 G HA2 0.449 4.409 3.960 -0.000 0.000 0.254 11 G HA3 0.449 4.409 3.960 -0.000 0.000 0.254 11 G C 1.081 175.953 174.900 -0.046 0.000 1.380 11 G CA -0.003 45.064 45.100 -0.056 0.000 1.042 11 G HN 0.138 nan 8.290 nan 0.000 0.557 12 A N -1.246 121.544 122.820 -0.051 0.000 1.851 12 A HA -0.012 4.307 4.320 -0.000 0.000 0.216 12 A C 2.543 180.123 177.584 -0.006 0.000 1.195 12 A CA 2.319 54.330 52.037 -0.044 0.000 0.622 12 A CB -0.983 17.954 19.000 -0.106 0.000 0.831 12 A HN 0.558 nan 8.150 nan 0.000 0.444 13 V N -0.128 119.775 119.914 -0.019 0.000 2.343 13 V HA -0.183 3.937 4.120 -0.000 0.000 0.247 13 V C 2.776 178.863 176.094 -0.011 0.000 1.051 13 V CA 2.104 64.404 62.300 -0.001 0.000 1.036 13 V CB -1.418 30.396 31.823 -0.016 0.000 0.654 13 V HN 0.643 nan 8.190 nan 0.000 0.451 14 G N -0.621 108.154 108.800 -0.042 0.000 2.394 14 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.215 14 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.215 14 G C 1.682 176.531 174.900 -0.086 0.000 1.165 14 G CA 1.287 46.348 45.100 -0.065 0.000 0.784 14 G HN 0.476 nan 8.290 nan 0.000 0.535 15 T N 1.080 115.579 114.554 -0.092 0.000 2.746 15 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 15 T C 2.594 177.117 174.700 -0.295 0.000 1.039 15 T CA 1.736 63.736 62.100 -0.166 0.000 1.142 15 T CB -0.545 68.253 68.868 -0.116 0.000 0.866 15 T HN 0.252 nan 8.240 nan 0.000 0.444 16 T N 2.284 116.745 114.554 -0.155 0.000 2.652 16 T HA -0.022 4.328 4.350 -0.000 0.000 0.267 16 T C 1.995 176.679 174.700 -0.027 0.000 1.039 16 T CA 1.116 63.162 62.100 -0.090 0.000 1.153 16 T CB -0.489 68.459 68.868 0.134 0.000 0.863 16 T HN 0.320 nan 8.240 nan 0.000 0.428 17 I N 1.255 121.826 120.570 0.001 0.000 2.163 17 I HA -0.220 3.950 4.170 -0.000 0.000 0.243 17 I C 2.944 179.040 176.117 -0.035 0.000 1.085 17 I CA 1.202 62.513 61.300 0.019 0.000 1.347 17 I CB -0.601 37.415 38.000 0.028 0.000 1.044 17 I HN 0.205 nan 8.210 nan 0.000 0.408 18 A N 0.453 123.226 122.820 -0.078 0.000 1.859 18 A HA -0.329 3.990 4.320 -0.000 0.000 0.217 18 A C 2.332 179.841 177.584 -0.126 0.000 1.198 18 A CA 2.124 54.099 52.037 -0.104 0.000 0.629 18 A CB -1.341 17.586 19.000 -0.122 0.000 0.830 18 A HN 0.551 nan 8.150 nan 0.000 0.446 19 Y N 0.626 120.744 120.300 -0.304 0.000 2.165 19 Y HA -0.197 4.352 4.550 -0.000 0.000 0.286 19 Y C 2.299 178.077 175.900 -0.203 0.000 1.155 19 Y CA 2.243 60.147 58.100 -0.327 0.000 1.164 19 Y CB -0.016 38.050 38.460 -0.657 0.000 0.978 19 Y HN 0.338 nan 8.280 nan 0.000 0.513 20 E N -0.345 119.785 120.200 -0.116 0.000 2.208 20 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 20 E C 2.047 178.518 176.600 -0.216 0.000 0.988 20 E CA 0.641 56.941 56.400 -0.166 0.000 0.828 20 E CB -0.187 29.467 29.700 -0.076 0.000 0.763 20 E HN 0.419 nan 8.360 nan 0.000 0.478 21 L N 0.838 121.961 121.223 -0.167 0.000 2.131 21 L HA -0.050 4.289 4.340 -0.000 0.000 0.206 21 L C 2.249 179.014 176.870 -0.176 0.000 1.087 21 L CA 1.330 56.084 54.840 -0.143 0.000 0.767 21 L CB -0.616 41.399 42.059 -0.074 0.000 0.917 21 L HN 0.051 nan 8.230 nan 0.000 0.441 22 Q N -1.084 118.584 119.800 -0.220 0.000 2.297 22 Q HA -0.230 4.109 4.340 -0.000 0.000 0.208 22 Q C 2.054 177.903 176.000 -0.252 0.000 0.981 22 Q CA 0.963 56.633 55.803 -0.221 0.000 0.876 22 Q CB 0.079 28.681 28.738 -0.227 0.000 0.921 22 Q HN 0.482 nan 8.270 nan 0.000 0.446 23 Q N -0.405 119.206 119.800 -0.316 0.000 2.020 23 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 23 Q C 2.165 178.052 176.000 -0.189 0.000 0.982 23 Q CA 1.971 57.607 55.803 -0.278 0.000 0.838 23 Q CB -0.471 28.081 28.738 -0.310 0.000 0.899 23 Q HN 0.412 nan 8.270 nan 0.000 0.423 24 S N -1.417 114.182 115.700 -0.168 0.000 2.517 24 S HA 0.182 4.651 4.470 -0.000 0.000 0.214 24 S C 0.730 175.257 174.600 -0.120 0.000 0.991 24 S CA -0.221 57.901 58.200 -0.130 0.000 0.906 24 S CB 0.263 63.393 63.200 -0.117 0.000 0.789 24 S HN 0.187 nan 8.310 nan 0.000 0.513 25 L N 2.027 123.172 121.223 -0.129 0.000 2.480 25 L HA 0.430 4.770 4.340 -0.000 0.000 0.253 25 L C -2.317 174.476 176.870 -0.129 0.000 1.324 25 L CA -1.380 53.398 54.840 -0.103 0.000 0.916 25 L CB 2.125 44.150 42.059 -0.057 0.000 1.160 25 L HN -0.026 nan 8.230 nan 0.000 0.503 26 P HA -0.077 nan 4.420 nan 0.000 0.242 26 P C 0.828 178.010 177.300 -0.196 0.000 1.197 26 P CA 0.904 63.867 63.100 -0.230 0.000 0.765 26 P CB 0.128 31.662 31.700 -0.277 0.000 0.936 27 H N -0.853 118.215 119.070 -0.004 0.000 2.548 27 H HA 0.127 4.683 4.556 -0.001 0.000 0.265 27 H C 0.330 175.688 175.328 0.050 0.000 0.969 27 H CA 0.430 56.495 56.048 0.028 0.000 1.155 27 H CB -0.758 29.031 29.762 0.044 0.000 1.394 27 H HN 0.068 nan 8.280 nan 0.000 0.570 28 T N 2.274 116.886 114.554 0.096 0.000 2.902 28 T HA 0.112 4.462 4.350 -0.000 0.000 0.301 28 T C 0.505 175.208 174.700 0.005 0.000 1.012 28 T CA 0.395 62.521 62.100 0.044 0.000 1.151 28 T CB 0.574 69.436 68.868 -0.009 0.000 0.946 28 T HN 0.149 nan 8.240 nan 0.000 0.542 29 T N 4.224 118.750 114.554 -0.046 0.000 2.792 29 T HA 0.437 4.787 4.350 -0.000 0.000 0.280 29 T C -0.394 174.203 174.700 -0.171 0.000 0.990 29 T CA -0.778 61.278 62.100 -0.074 0.000 0.960 29 T CB 1.192 70.057 68.868 -0.004 0.000 0.939 29 T HN 0.369 nan 8.240 nan 0.000 0.439 30 L N 4.845 125.986 121.223 -0.136 0.000 2.281 30 L HA 0.600 4.939 4.340 -0.000 0.000 0.285 30 L C -1.050 175.706 176.870 -0.191 0.000 1.074 30 L CA -0.296 54.446 54.840 -0.163 0.000 0.817 30 L CB -0.057 41.924 42.059 -0.130 0.000 1.168 30 L HN 0.607 nan 8.230 nan 0.000 0.434 31 I N 5.365 125.783 120.570 -0.254 0.000 2.406 31 I HA 0.670 4.840 4.170 -0.000 0.000 0.290 31 I C 0.594 176.451 176.117 -0.433 0.000 0.999 31 I CA -0.237 60.857 61.300 -0.344 0.000 1.124 31 I CB 1.674 39.438 38.000 -0.393 0.000 1.289 31 I HN 0.746 nan 8.210 nan 0.000 0.441 32 G N 4.408 112.925 108.800 -0.471 0.000 3.251 32 G HA2 0.415 4.374 3.960 -0.000 0.000 0.248 32 G HA3 0.415 4.374 3.960 -0.000 0.000 0.248 32 G C 0.520 175.007 174.900 -0.687 0.000 1.320 32 G CA -0.531 44.277 45.100 -0.487 0.000 0.982 32 G HN 0.491 nan 8.290 nan 0.000 0.575 33 R N -0.805 119.475 120.500 -0.367 0.000 2.083 33 R HA -0.009 4.331 4.340 -0.000 0.000 0.237 33 R C 0.197 176.205 176.300 -0.487 0.000 1.137 33 R CA 1.047 56.970 56.100 -0.295 0.000 0.951 33 R CB -0.277 29.935 30.300 -0.147 0.000 0.851 33 R HN 0.479 nan 8.270 nan 0.000 0.434 34 H N -1.527 117.487 119.070 -0.093 0.000 2.747 34 H HA 0.409 4.965 4.556 -0.000 0.000 0.371 34 H C -0.709 174.570 175.328 -0.082 0.000 1.161 34 H CA -0.881 55.129 56.048 -0.064 0.000 1.167 34 H CB 1.812 31.555 29.762 -0.032 0.000 1.732 34 H HN 0.132 nan 8.280 nan 0.000 0.544 35 A N 2.218 125.082 122.820 0.075 0.000 2.462 35 A HA 0.456 4.775 4.320 -0.000 0.000 0.243 35 A C 0.187 177.784 177.584 0.020 0.000 1.076 35 A CA 0.140 52.188 52.037 0.018 0.000 0.773 35 A CB -0.068 18.941 19.000 0.015 0.000 1.010 35 A HN 0.812 nan 8.150 nan 0.000 0.493 36 K N -0.127 120.270 120.400 -0.005 0.000 2.809 36 K HA 0.458 4.778 4.320 -0.000 0.000 0.293 36 K C -1.342 175.246 176.600 -0.020 0.000 1.061 36 K CA -0.823 55.458 56.287 -0.011 0.000 0.837 36 K CB 0.467 32.961 32.500 -0.009 0.000 1.524 36 K HN 0.340 nan 8.250 nan 0.000 0.370 37 T N 1.538 116.080 114.554 -0.020 0.000 2.771 37 T HA 0.477 4.826 4.350 -0.000 0.000 0.281 37 T C -0.131 174.553 174.700 -0.026 0.000 0.982 37 T CA -0.641 61.446 62.100 -0.022 0.000 0.978 37 T CB 0.410 69.267 68.868 -0.018 0.000 0.930 37 T HN 0.346 nan 8.240 nan 0.000 0.447 38 I N 2.572 123.124 120.570 -0.030 0.000 2.437 38 I HA 0.261 4.430 4.170 -0.000 0.000 0.298 38 I C 0.474 176.566 176.117 -0.041 0.000 0.984 38 I CA -0.650 60.631 61.300 -0.031 0.000 1.214 38 I CB 1.664 39.646 38.000 -0.029 0.000 1.365 38 I HN 0.528 nan 8.210 nan 0.000 0.469 39 T N 5.620 120.135 114.554 -0.065 0.000 2.743 39 T HA 0.234 4.584 4.350 -0.000 0.000 0.293 39 T C -0.815 173.777 174.700 -0.180 0.000 0.945 39 T CA -0.038 61.970 62.100 -0.154 0.000 1.030 39 T CB 0.231 68.989 68.868 -0.184 0.000 0.912 39 T HN 0.272 nan 8.240 nan 0.000 0.483 40 Y N 3.199 123.254 120.300 -0.408 0.000 2.364 40 Y HA 0.507 5.057 4.550 -0.000 0.000 0.340 40 Y C -1.568 173.981 175.900 -0.584 0.000 0.975 40 Y CA -1.839 56.019 58.100 -0.402 0.000 1.089 40 Y CB 1.057 39.315 38.460 -0.336 0.000 1.192 40 Y HN 0.625 nan 8.280 nan 0.000 0.454 41 Y N 4.223 124.016 120.300 -0.844 0.000 2.356 41 Y HA 0.177 4.727 4.550 -0.000 0.000 0.334 41 Y C 1.550 176.852 175.900 -0.997 0.000 0.958 41 Y CA -0.281 57.400 58.100 -0.698 0.000 1.196 41 Y CB 1.820 40.050 38.460 -0.382 0.000 1.137 41 Y HN 0.775 nan 8.280 nan 0.000 0.485 42 T N -0.752 113.442 114.554 -0.600 0.000 2.822 42 T HA -0.075 4.274 4.350 -0.000 0.000 0.270 42 T C 0.474 175.208 174.700 0.056 0.000 1.064 42 T CA 1.009 62.955 62.100 -0.256 0.000 1.131 42 T CB -0.172 68.706 68.868 0.015 0.000 0.858 42 T HN 0.356 nan 8.240 nan 0.000 0.483 43 V N 1.158 121.076 119.914 0.006 0.000 3.167 43 V HA 0.454 4.574 4.120 -0.000 0.000 0.293 43 V C -2.784 173.284 176.094 -0.043 0.000 1.379 43 V CA -2.330 60.002 62.300 0.053 0.000 1.019 43 V CB 2.622 34.509 31.823 0.107 0.000 1.115 43 V HN 0.035 nan 8.190 nan 0.000 0.442 44 P HA 0.323 nan 4.420 nan 0.000 0.268 44 P C -0.166 176.895 177.300 -0.398 0.000 1.205 44 P CA 0.720 63.599 63.100 -0.368 0.000 0.771 44 P CB 0.127 31.575 31.700 -0.419 0.000 0.858 45 H N -1.750 117.172 119.070 -0.246 0.000 3.882 45 H HA -0.177 4.379 4.556 -0.001 0.000 0.165 45 H C 0.611 175.893 175.328 -0.077 0.000 0.896 45 H CA 0.943 56.886 56.048 -0.175 0.000 1.243 45 H CB -2.166 27.538 29.762 -0.096 0.000 0.958 45 H HN 0.614 nan 8.280 nan 0.000 0.400 46 A N 2.261 125.108 122.820 0.044 0.000 2.386 46 A HA 0.444 4.763 4.320 -0.000 0.000 0.246 46 A C -1.672 176.031 177.584 0.200 0.000 1.089 46 A CA -0.615 51.490 52.037 0.114 0.000 0.790 46 A CB 0.055 19.113 19.000 0.098 0.000 1.042 46 A HN 0.053 nan 8.150 nan 0.000 0.497 47 P HA 0.342 nan 4.420 nan 0.000 0.271 47 P C -0.431 176.942 177.300 0.121 0.000 1.216 47 P CA 0.156 63.344 63.100 0.146 0.000 0.776 47 P CB 0.606 32.356 31.700 0.083 0.000 0.881 48 A N 3.457 126.326 122.820 0.083 0.000 2.440 48 A HA 0.235 4.554 4.320 -0.000 0.000 0.251 48 A C -0.021 177.457 177.584 -0.178 0.000 1.089 48 A CA 0.066 51.957 52.037 -0.243 0.000 0.779 48 A CB -0.213 18.673 19.000 -0.190 0.000 1.022 48 A HN 0.565 nan 8.150 nan 0.000 0.492 49 Q N 1.096 120.747 119.800 -0.247 0.000 2.375 49 Q HA 0.358 4.697 4.340 -0.000 0.000 0.271 49 Q C -1.561 174.399 176.000 -0.067 0.000 1.074 49 Q CA -0.973 54.781 55.803 -0.081 0.000 0.808 49 Q CB 2.116 30.860 28.738 0.010 0.000 1.327 49 Q HN 0.697 nan 8.270 nan 0.000 0.441 50 D N 1.927 122.320 120.400 -0.012 0.000 2.308 50 D HA 0.365 5.004 4.640 -0.000 0.000 0.251 50 D C -0.947 175.371 176.300 0.030 0.000 1.127 50 D CA 0.065 54.061 54.000 -0.007 0.000 0.876 50 D CB 0.923 41.719 40.800 -0.006 0.000 1.176 50 D HN 0.367 nan 8.370 nan 0.000 0.446 51 I N 2.015 122.591 120.570 0.011 0.000 2.498 51 I HA 0.281 4.451 4.170 -0.000 0.000 0.290 51 I C -0.955 175.149 176.117 -0.022 0.000 1.032 51 I CA -0.848 60.455 61.300 0.005 0.000 1.073 51 I CB 1.597 39.592 38.000 -0.008 0.000 1.251 51 I HN -0.014 nan 8.210 nan 0.000 0.426 52 V N 7.666 127.565 119.914 -0.024 0.000 2.649 52 V HA 0.297 4.417 4.120 -0.000 0.000 0.292 52 V C -0.175 175.892 176.094 -0.046 0.000 1.055 52 V CA -0.189 62.094 62.300 -0.029 0.000 1.023 52 V CB 1.709 33.520 31.823 -0.020 0.000 0.992 52 V HN 0.474 nan 8.190 nan 0.000 0.480 53 V N 5.751 125.636 119.914 -0.049 0.000 2.459 53 V HA 0.431 4.551 4.120 -0.000 0.000 0.295 53 V C -0.031 176.020 176.094 -0.072 0.000 1.029 53 V CA -0.883 61.373 62.300 -0.074 0.000 0.874 53 V CB 1.769 33.545 31.823 -0.079 0.000 0.985 53 V HN 0.811 nan 8.190 nan 0.000 0.438 54 K N 3.048 123.390 120.400 -0.098 0.000 2.240 54 K HA 0.602 4.922 4.320 -0.000 0.000 0.271 54 K C 0.461 176.967 176.600 -0.156 0.000 1.018 54 K CA -0.354 55.881 56.287 -0.087 0.000 0.874 54 K CB 1.276 33.745 32.500 -0.052 0.000 1.098 54 K HN 0.907 nan 8.250 nan 0.000 0.458 55 G N 2.221 110.947 108.800 -0.123 0.000 2.614 55 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.239 55 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.239 55 G C 0.302 175.085 174.900 -0.196 0.000 1.240 55 G CA -0.107 44.882 45.100 -0.185 0.000 0.842 55 G HN 0.724 nan 8.290 nan 0.000 0.584 56 Y N 0.379 120.565 120.300 -0.190 0.000 2.114 56 Y HA -0.204 4.345 4.550 -0.001 0.000 0.282 56 Y C 2.957 178.788 175.900 -0.116 0.000 1.165 56 Y CA 1.987 59.970 58.100 -0.196 0.000 1.148 56 Y CB -0.005 38.251 38.460 -0.339 0.000 0.972 56 Y HN 0.685 nan 8.280 nan 0.000 0.504 57 E N -0.334 119.901 120.200 0.059 0.000 2.472 57 E HA -0.152 4.197 4.350 -0.000 0.000 0.200 57 E C 0.371 176.982 176.600 0.019 0.000 1.046 57 E CA 1.307 57.718 56.400 0.019 0.000 0.871 57 E CB -0.271 29.436 29.700 0.011 0.000 0.806 57 E HN 0.539 nan 8.360 nan 0.000 0.533 58 D N 1.024 121.434 120.400 0.018 0.000 2.367 58 D HA 0.060 4.700 4.640 -0.000 0.000 0.207 58 D C 0.318 176.639 176.300 0.037 0.000 1.034 58 D CA 0.077 54.089 54.000 0.020 0.000 0.861 58 D CB 0.714 41.519 40.800 0.009 0.000 0.943 58 D HN 0.002 nan 8.370 nan 0.000 0.515 59 V N 2.205 122.154 119.914 0.059 0.000 2.427 59 V HA 0.126 4.246 4.120 -0.000 0.000 0.268 59 V C 1.046 177.184 176.094 0.074 0.000 1.046 59 V CA 0.268 62.627 62.300 0.098 0.000 0.970 59 V CB 0.991 32.927 31.823 0.187 0.000 1.001 59 V HN 0.156 nan 8.190 nan 0.000 0.476 60 T N 1.207 115.781 114.554 0.033 0.000 3.374 60 T HA 0.341 4.690 4.350 -0.000 0.000 0.267 60 T C -0.111 174.563 174.700 -0.043 0.000 0.996 60 T CA -0.668 61.440 62.100 0.014 0.000 0.977 60 T CB -0.569 68.305 68.868 0.009 0.000 1.149 60 T HN 0.752 nan 8.240 nan 0.000 0.517 61 N N -0.323 118.312 118.700 -0.109 0.000 2.598 61 N HA 0.278 5.018 4.740 -0.000 0.000 0.263 61 N C -0.869 174.407 175.510 -0.390 0.000 1.254 61 N CA -0.679 52.226 53.050 -0.241 0.000 0.863 61 N CB 1.616 39.899 38.487 -0.340 0.000 1.586 61 N HN 0.252 nan 8.380 nan 0.000 0.491 62 T N -1.920 112.445 114.554 -0.315 0.000 2.862 62 T HA 0.726 5.075 4.350 -0.000 0.000 0.276 62 T C -0.455 173.922 174.700 -0.539 0.000 0.974 62 T CA -0.317 61.628 62.100 -0.258 0.000 0.966 62 T CB 0.386 69.267 68.868 0.022 0.000 1.072 62 T HN 0.376 nan 8.240 nan 0.000 0.538 63 F N -0.525 119.405 119.950 -0.033 0.000 2.576 63 F HA 0.409 4.935 4.527 -0.000 0.000 0.313 63 F C 0.918 176.637 175.800 -0.136 0.000 1.078 63 F CA -1.134 56.837 58.000 -0.048 0.000 0.921 63 F CB 2.023 40.982 39.000 -0.068 0.000 1.232 63 F HN 0.525 nan 8.300 nan 0.000 0.459 64 D N 0.664 121.167 120.400 0.171 0.000 2.162 64 D HA 0.048 4.687 4.640 -0.000 0.000 0.203 64 D C 0.129 176.430 176.300 0.003 0.000 0.967 64 D CA 1.402 55.469 54.000 0.112 0.000 0.840 64 D CB 0.516 41.431 40.800 0.193 0.000 0.972 64 D HN 0.040 nan 8.370 nan 0.000 0.482 65 V N 1.653 121.574 119.914 0.010 0.000 2.540 65 V HA 0.387 4.506 4.120 -0.000 0.000 0.302 65 V C -0.099 175.895 176.094 -0.166 0.000 1.035 65 V CA -0.643 61.575 62.300 -0.137 0.000 0.873 65 V CB 2.530 34.221 31.823 -0.221 0.000 0.992 65 V HN -0.099 nan 8.190 nan 0.000 0.428 66 I N 5.444 125.872 120.570 -0.237 0.000 2.410 66 I HA 0.454 4.624 4.170 -0.000 0.000 0.286 66 I C -0.530 175.433 176.117 -0.258 0.000 1.009 66 I CA -0.359 60.786 61.300 -0.257 0.000 1.111 66 I CB 1.693 39.551 38.000 -0.236 0.000 1.262 66 I HN 0.423 nan 8.210 nan 0.000 0.443 67 I N 7.224 127.648 120.570 -0.243 0.000 2.325 67 I HA 0.356 4.526 4.170 -0.000 0.000 0.291 67 I C -0.063 175.957 176.117 -0.162 0.000 1.019 67 I CA -0.400 60.782 61.300 -0.195 0.000 1.302 67 I CB 1.022 38.934 38.000 -0.146 0.000 1.401 67 I HN 0.396 nan 8.210 nan 0.000 0.485 68 I N 6.008 126.493 120.570 -0.141 0.000 2.304 68 I HA 0.316 4.486 4.170 -0.000 0.000 0.291 68 I C 0.614 176.669 176.117 -0.103 0.000 1.018 68 I CA -0.022 61.209 61.300 -0.116 0.000 1.260 68 I CB 1.523 39.462 38.000 -0.102 0.000 1.390 68 I HN 0.696 nan 8.210 nan 0.000 0.475 69 A N 6.895 129.657 122.820 -0.097 0.000 2.795 69 A HA 0.477 4.797 4.320 -0.000 0.000 0.282 69 A C -0.019 177.512 177.584 -0.088 0.000 0.964 69 A CA -0.357 51.628 52.037 -0.087 0.000 1.045 69 A CB -0.017 18.937 19.000 -0.077 0.000 1.174 69 A HN 0.493 nan 8.150 nan 0.000 0.493 70 V N -3.042 116.816 119.914 -0.093 0.000 3.134 70 V HA 0.530 4.650 4.120 -0.000 0.000 0.313 70 V C 0.165 176.174 176.094 -0.142 0.000 1.069 70 V CA -1.335 60.903 62.300 -0.103 0.000 1.048 70 V CB 0.664 32.436 31.823 -0.084 0.000 1.119 70 V HN 0.273 nan 8.190 nan 0.000 0.461 71 K N 0.936 121.213 120.400 -0.204 0.000 2.440 71 K HA 0.092 4.412 4.320 -0.000 0.000 0.270 71 K C 1.496 177.891 176.600 -0.342 0.000 0.980 71 K CA 0.764 56.865 56.287 -0.310 0.000 0.953 71 K CB 0.421 32.595 32.500 -0.544 0.000 0.925 71 K HN 0.942 nan 8.250 nan 0.000 0.497 72 T N 1.854 116.265 114.554 -0.237 0.000 2.620 72 T HA -0.203 4.147 4.350 -0.000 0.000 0.267 72 T C 1.454 176.083 174.700 -0.118 0.000 1.044 72 T CA 1.963 63.980 62.100 -0.138 0.000 1.161 72 T CB -0.366 68.482 68.868 -0.033 0.000 0.862 72 T HN 0.630 nan 8.240 nan 0.000 0.438 73 H N -0.012 119.064 119.070 0.010 0.000 2.556 73 H HA 0.193 4.749 4.556 -0.001 0.000 0.268 73 H C 1.390 176.732 175.328 0.023 0.000 0.996 73 H CA 0.411 56.471 56.048 0.021 0.000 1.157 73 H CB -0.146 29.638 29.762 0.036 0.000 1.355 73 H HN 0.474 nan 8.280 nan 0.000 0.597 74 Q N 0.360 120.031 119.800 -0.215 0.000 2.247 74 Q HA 0.107 4.447 4.340 -0.000 0.000 0.211 74 Q C 1.854 177.837 176.000 -0.030 0.000 0.861 74 Q CA -0.245 55.513 55.803 -0.076 0.000 0.949 74 Q CB 0.551 29.214 28.738 -0.126 0.000 1.115 74 Q HN 0.217 nan 8.270 nan 0.000 0.507 75 L N 1.262 122.458 121.223 -0.044 0.000 2.012 75 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 75 L C 1.325 178.212 176.870 0.029 0.000 1.073 75 L CA 2.027 56.854 54.840 -0.022 0.000 0.748 75 L CB -0.224 41.803 42.059 -0.052 0.000 0.891 75 L HN 0.087 nan 8.230 nan 0.000 0.431 76 D N -0.056 120.374 120.400 0.050 0.000 2.182 76 D HA -0.152 4.488 4.640 -0.000 0.000 0.201 76 D C 2.144 178.485 176.300 0.068 0.000 0.986 76 D CA 1.442 55.492 54.000 0.085 0.000 0.847 76 D CB -0.181 40.687 40.800 0.113 0.000 0.942 76 D HN 0.539 nan 8.370 nan 0.000 0.467 77 A N 0.065 122.924 122.820 0.066 0.000 2.119 77 A HA -0.036 4.284 4.320 -0.000 0.000 0.217 77 A C 2.332 179.980 177.584 0.106 0.000 1.153 77 A CA 0.628 52.707 52.037 0.070 0.000 0.692 77 A CB -0.112 18.937 19.000 0.081 0.000 0.799 77 A HN 0.151 nan 8.150 nan 0.000 0.458 78 V N -0.211 119.770 119.914 0.112 0.000 2.599 78 V HA -0.122 3.998 4.120 -0.000 0.000 0.245 78 V C 2.289 178.467 176.094 0.139 0.000 1.046 78 V CA 1.219 63.619 62.300 0.166 0.000 1.065 78 V CB -0.503 31.388 31.823 0.113 0.000 0.703 78 V HN 0.561 nan 8.190 nan 0.000 0.464 79 I N 0.739 121.363 120.570 0.089 0.000 2.113 79 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 79 I C -0.079 176.085 176.117 0.079 0.000 1.064 79 I CA 2.023 63.379 61.300 0.093 0.000 1.320 79 I CB -1.746 36.313 38.000 0.098 0.000 1.028 79 I HN 0.354 nan 8.210 nan 0.000 0.406 80 P HA -0.208 nan 4.420 nan 0.000 0.216 80 P C 1.413 178.710 177.300 -0.006 0.000 1.154 80 P CA 1.695 64.757 63.100 -0.063 0.000 0.865 80 P CB -0.367 31.203 31.700 -0.217 0.000 0.789 81 H N -1.253 117.824 119.070 0.010 0.000 2.543 81 H HA 0.018 4.574 4.556 -0.000 0.000 0.286 81 H C 1.861 177.308 175.328 0.198 0.000 1.037 81 H CA 0.772 56.841 56.048 0.036 0.000 1.250 81 H CB -0.565 28.996 29.762 -0.336 0.000 1.373 81 H HN 0.221 nan 8.280 nan 0.000 0.580 82 L N 0.147 121.513 121.223 0.239 0.000 2.376 82 L HA -0.082 4.257 4.340 -0.000 0.000 0.219 82 L C 2.261 179.281 176.870 0.251 0.000 1.133 82 L CA 0.637 55.568 54.840 0.151 0.000 0.816 82 L CB -0.275 41.798 42.059 0.023 0.000 0.933 82 L HN 0.133 nan 8.230 nan 0.000 0.449 83 T N -1.213 113.488 114.554 0.244 0.000 2.915 83 T HA -0.160 4.190 4.350 -0.000 0.000 0.269 83 T C 1.377 176.040 174.700 -0.063 0.000 1.071 83 T CA 1.405 63.541 62.100 0.061 0.000 1.132 83 T CB -0.197 68.551 68.868 -0.200 0.000 0.878 83 T HN 0.361 nan 8.240 nan 0.000 0.479 84 Y N -0.227 120.144 120.300 0.117 0.000 2.497 84 Y HA 0.396 4.946 4.550 -0.000 0.000 0.265 84 Y C 1.862 177.832 175.900 0.117 0.000 1.111 84 Y CA 0.033 58.196 58.100 0.106 0.000 1.288 84 Y CB 0.060 38.584 38.460 0.107 0.000 1.082 84 Y HN 0.103 nan 8.280 nan 0.000 0.536 85 L N -1.115 120.275 121.223 0.278 0.000 2.537 85 L HA 0.397 4.737 4.340 -0.000 0.000 0.224 85 L C 0.896 177.850 176.870 0.140 0.000 1.065 85 L CA -0.129 54.865 54.840 0.257 0.000 0.860 85 L CB 0.205 42.431 42.059 0.278 0.000 1.086 85 L HN 0.011 nan 8.230 nan 0.000 0.482 86 A N -0.537 122.288 122.820 0.008 0.000 2.325 86 A HA 0.571 4.891 4.320 -0.000 0.000 0.333 86 A C -0.821 176.774 177.584 0.019 0.000 1.155 86 A CA -0.485 51.450 52.037 -0.170 0.000 0.814 86 A CB 0.310 18.961 19.000 -0.582 0.000 1.206 86 A HN 0.387 nan 8.150 nan 0.000 0.482 87 H N -1.431 117.705 119.070 0.109 0.000 2.530 87 H HA 0.710 5.266 4.556 -0.000 0.000 0.342 87 H C 1.295 176.758 175.328 0.224 0.000 1.312 87 H CA 0.148 56.281 56.048 0.141 0.000 1.376 87 H CB -0.004 29.800 29.762 0.070 0.000 1.692 87 H HN 0.613 nan 8.280 nan 0.000 0.622 88 E N 0.069 120.505 120.200 0.394 0.000 2.169 88 E HA -0.256 4.094 4.350 -0.000 0.000 0.202 88 E C 0.783 177.578 176.600 0.326 0.000 1.016 88 E CA 2.158 58.733 56.400 0.291 0.000 0.817 88 E CB -0.991 28.802 29.700 0.156 0.000 0.736 88 E HN 0.840 nan 8.360 nan 0.000 0.462 89 D N -1.181 119.488 120.400 0.448 0.000 2.501 89 D HA 0.167 4.807 4.640 -0.000 0.000 0.224 89 D C -0.421 176.002 176.300 0.205 0.000 1.202 89 D CA -0.006 54.176 54.000 0.303 0.000 0.829 89 D CB 0.752 41.693 40.800 0.236 0.000 1.023 89 D HN 0.220 nan 8.370 nan 0.000 0.499 90 T N 1.136 115.667 114.554 -0.038 0.000 2.902 90 T HA 0.044 4.393 4.350 -0.000 0.000 0.301 90 T C 0.020 174.649 174.700 -0.118 0.000 1.012 90 T CA -0.249 61.699 62.100 -0.254 0.000 1.151 90 T CB 0.485 69.073 68.868 -0.468 0.000 0.946 90 T HN 0.025 nan 8.240 nan 0.000 0.542 91 L N 5.785 126.946 121.223 -0.102 0.000 2.361 91 L HA 0.431 4.770 4.340 -0.000 0.000 0.278 91 L C -0.616 176.140 176.870 -0.190 0.000 1.113 91 L CA 0.248 55.018 54.840 -0.116 0.000 0.849 91 L CB -0.137 41.849 42.059 -0.122 0.000 1.155 91 L HN 0.554 nan 8.230 nan 0.000 0.452 92 I N 6.817 127.285 120.570 -0.169 0.000 2.355 92 I HA 0.356 4.526 4.170 -0.000 0.000 0.288 92 I C -0.466 175.551 176.117 -0.167 0.000 0.999 92 I CA -0.212 60.971 61.300 -0.195 0.000 1.163 92 I CB 1.145 39.023 38.000 -0.203 0.000 1.316 92 I HN 0.501 nan 8.210 nan 0.000 0.454 93 I N 6.855 127.305 120.570 -0.200 0.000 2.362 93 I HA 0.251 4.421 4.170 -0.000 0.000 0.289 93 I C -0.657 175.375 176.117 -0.141 0.000 0.994 93 I CA -0.823 60.374 61.300 -0.172 0.000 1.158 93 I CB 1.384 39.249 38.000 -0.224 0.000 1.315 93 I HN 0.229 nan 8.210 nan 0.000 0.451 94 L N 6.278 127.430 121.223 -0.119 0.000 2.334 94 L HA 0.319 4.659 4.340 -0.000 0.000 0.286 94 L C 0.811 177.618 176.870 -0.104 0.000 1.108 94 L CA -0.108 54.660 54.840 -0.119 0.000 0.875 94 L CB 0.406 42.381 42.059 -0.140 0.000 1.246 94 L HN 0.665 nan 8.230 nan 0.000 0.439 95 A N 5.170 127.934 122.820 -0.094 0.000 3.056 95 A HA 0.487 4.807 4.320 -0.000 0.000 0.274 95 A C 0.433 177.968 177.584 -0.083 0.000 1.661 95 A CA -0.230 51.763 52.037 -0.074 0.000 1.363 95 A CB -0.154 18.814 19.000 -0.053 0.000 1.139 95 A HN 0.763 nan 8.150 nan 0.000 0.598 96 Q N 0.628 120.369 119.800 -0.098 0.000 2.416 96 Q HA 0.279 4.619 4.340 -0.000 0.000 0.281 96 Q C -0.773 175.162 176.000 -0.109 0.000 1.067 96 Q CA -1.132 54.609 55.803 -0.103 0.000 0.809 96 Q CB 1.663 30.329 28.738 -0.120 0.000 1.418 96 Q HN 0.678 nan 8.270 nan 0.000 0.411 97 N N 0.264 118.909 118.700 -0.092 0.000 2.371 97 N HA 0.284 5.024 4.740 -0.000 0.000 0.243 97 N C 0.563 176.009 175.510 -0.107 0.000 1.287 97 N CA 1.250 54.247 53.050 -0.089 0.000 0.911 97 N CB 0.528 38.986 38.487 -0.048 0.000 1.142 97 N HN 0.850 nan 8.380 nan 0.000 0.451 98 G N 0.172 108.903 108.800 -0.116 0.000 2.569 98 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.259 98 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.259 98 G C -1.115 173.650 174.900 -0.224 0.000 1.263 98 G CA 0.114 45.118 45.100 -0.160 0.000 0.928 98 G HN 0.626 nan 8.290 nan 0.000 0.572 99 Y N 1.865 121.859 120.300 -0.511 0.000 2.376 99 Y HA 0.578 5.128 4.550 -0.001 0.000 0.326 99 Y C 0.891 176.573 175.900 -0.363 0.000 0.970 99 Y CA 0.341 58.094 58.100 -0.578 0.000 1.248 99 Y CB 0.766 38.538 38.460 -1.145 0.000 1.117 99 Y HN 0.998 nan 8.280 nan 0.000 0.476 100 G N 3.036 111.444 108.800 -0.653 0.000 2.553 100 G HA2 0.149 4.109 3.960 -0.000 0.000 0.278 100 G HA3 0.149 4.109 3.960 -0.000 0.000 0.278 100 G C -0.678 173.975 174.900 -0.411 0.000 1.349 100 G CA -0.787 44.064 45.100 -0.414 0.000 1.037 100 G HN 0.705 nan 8.290 nan 0.000 0.508 101 Q N 0.183 119.814 119.800 -0.281 0.000 3.184 101 Q HA 0.181 4.521 4.340 -0.000 0.000 0.288 101 Q C 1.180 177.058 176.000 -0.203 0.000 1.412 101 Q CA -0.392 55.236 55.803 -0.291 0.000 0.991 101 Q CB 0.291 28.680 28.738 -0.582 0.000 1.688 101 Q HN 0.302 nan 8.270 nan 0.000 0.554 102 L N 1.343 122.441 121.223 -0.208 0.000 2.265 102 L HA -0.227 4.113 4.340 -0.000 0.000 0.215 102 L C 2.527 179.420 176.870 0.039 0.000 1.117 102 L CA 1.395 56.167 54.840 -0.114 0.000 0.782 102 L CB -0.281 41.675 42.059 -0.173 0.000 0.914 102 L HN 0.528 nan 8.230 nan 0.000 0.441 103 E N -0.881 119.379 120.200 0.099 0.000 2.409 103 E HA -0.224 4.126 4.350 -0.000 0.000 0.198 103 E C 1.357 178.106 176.600 0.248 0.000 1.024 103 E CA 1.272 57.778 56.400 0.176 0.000 0.861 103 E CB -0.531 29.290 29.700 0.201 0.000 0.788 103 E HN 0.651 nan 8.360 nan 0.000 0.521 104 H N 0.129 119.217 119.070 0.029 0.000 2.548 104 H HA 0.265 4.820 4.556 -0.000 0.000 0.265 104 H C 0.302 175.656 175.328 0.044 0.000 0.969 104 H CA -0.159 55.907 56.048 0.030 0.000 1.155 104 H CB 0.546 30.322 29.762 0.024 0.000 1.394 104 H HN 0.089 nan 8.280 nan 0.000 0.570 105 I N 3.860 124.535 120.570 0.174 0.000 2.307 105 I HA 0.127 4.297 4.170 -0.000 0.000 0.289 105 I C -1.964 174.268 176.117 0.192 0.000 1.021 105 I CA -1.939 59.475 61.300 0.191 0.000 1.224 105 I CB 1.527 39.627 38.000 0.167 0.000 1.376 105 I HN -0.108 nan 8.210 nan 0.000 0.470 106 P HA 0.267 nan 4.420 nan 0.000 0.220 106 P C -0.954 176.082 177.300 -0.440 0.000 1.806 106 P CA 0.199 63.221 63.100 -0.131 0.000 0.976 106 P CB -0.463 31.094 31.700 -0.239 0.000 1.952 107 F N -0.603 119.350 119.950 0.006 0.000 2.613 107 F HA 0.370 4.896 4.527 -0.000 0.000 0.310 107 F C 1.731 177.538 175.800 0.011 0.000 1.085 107 F CA -0.989 57.014 58.000 0.005 0.000 0.945 107 F CB 1.789 40.786 39.000 -0.005 0.000 1.298 107 F HN -0.286 nan 8.300 nan 0.000 0.455 108 K N 0.348 120.868 120.400 0.199 0.000 1.978 108 K HA -0.072 4.248 4.320 -0.000 0.000 0.214 108 K C 0.009 176.677 176.600 0.113 0.000 1.049 108 K CA 1.323 57.685 56.287 0.125 0.000 0.939 108 K CB -0.100 32.468 32.500 0.114 0.000 0.721 108 K HN 0.442 nan 8.250 nan 0.000 0.441 109 N N 1.353 120.121 118.700 0.113 0.000 2.918 109 N HA 0.110 4.850 4.740 -0.000 0.000 0.247 109 N C -1.340 174.188 175.510 0.030 0.000 1.117 109 N CA 0.048 53.135 53.050 0.061 0.000 1.005 109 N CB 1.392 39.906 38.487 0.046 0.000 1.297 109 N HN -0.128 nan 8.380 nan 0.000 0.513 110 V N 1.777 121.715 119.914 0.040 0.000 2.376 110 V HA 0.314 4.434 4.120 -0.000 0.000 0.287 110 V C -0.218 175.881 176.094 0.008 0.000 1.015 110 V CA -0.614 61.696 62.300 0.016 0.000 0.834 110 V CB 1.488 33.340 31.823 0.048 0.000 1.001 110 V HN 0.509 nan 8.190 nan 0.000 0.428 111 C N 4.301 123.586 119.300 -0.025 0.000 2.340 111 C HA 0.505 4.965 4.460 -0.000 0.000 0.323 111 C C 0.154 175.121 174.990 -0.038 0.000 1.260 111 C CA -0.819 58.192 59.018 -0.012 0.000 1.464 111 C CB 1.286 29.018 27.740 -0.013 0.000 2.156 111 C HN 0.891 nan 8.230 nan 0.000 0.476 112 Q N 2.587 122.377 119.800 -0.017 0.000 2.296 112 Q HA 0.557 4.897 4.340 -0.000 0.000 0.263 112 Q C -0.062 175.932 176.000 -0.010 0.000 1.026 112 Q CA 0.235 56.010 55.803 -0.047 0.000 0.912 112 Q CB 0.754 29.468 28.738 -0.041 0.000 1.198 112 Q HN 0.859 nan 8.270 nan 0.000 0.407 113 A N 3.813 126.612 122.820 -0.036 0.000 2.316 113 A HA 0.555 4.875 4.320 -0.000 0.000 0.284 113 A C -0.733 176.827 177.584 -0.040 0.000 1.115 113 A CA -0.689 51.338 52.037 -0.016 0.000 0.812 113 A CB 0.910 19.899 19.000 -0.018 0.000 1.064 113 A HN 0.614 nan 8.150 nan 0.000 0.489 114 V N 3.097 122.994 119.914 -0.028 0.000 2.406 114 V HA 0.276 4.396 4.120 -0.000 0.000 0.272 114 V C -0.021 175.954 176.094 -0.198 0.000 1.043 114 V CA -0.345 61.885 62.300 -0.116 0.000 0.915 114 V CB 1.014 32.802 31.823 -0.059 0.000 0.988 114 V HN 0.568 nan 8.190 nan 0.000 0.466 115 V N 6.078 125.819 119.914 -0.289 0.000 2.394 115 V HA 0.387 4.507 4.120 -0.000 0.000 0.282 115 V C -0.854 175.005 176.094 -0.392 0.000 1.031 115 V CA -0.538 61.630 62.300 -0.220 0.000 0.881 115 V CB 1.032 32.787 31.823 -0.114 0.000 0.982 115 V HN 0.758 nan 8.190 nan 0.000 0.451 116 Y N 5.594 125.942 120.300 0.081 0.000 2.805 116 Y HA 0.686 5.236 4.550 -0.001 0.000 0.339 116 Y C -0.112 175.829 175.900 0.069 0.000 1.012 116 Y CA -0.731 57.418 58.100 0.081 0.000 1.262 116 Y CB 0.950 39.468 38.460 0.098 0.000 1.100 116 Y HN 0.453 nan 8.280 nan 0.000 0.559 117 I N 1.718 122.383 120.570 0.157 0.000 2.611 117 I HA 0.266 4.435 4.170 -0.000 0.000 0.287 117 I C -0.811 175.341 176.117 0.058 0.000 1.184 117 I CA -0.480 60.881 61.300 0.101 0.000 1.054 117 I CB 2.021 40.078 38.000 0.096 0.000 1.257 117 I HN 0.211 nan 8.210 nan 0.000 0.435 118 S N 3.574 119.274 115.700 0.000 0.000 2.489 118 S HA 0.939 5.409 4.470 -0.000 0.000 0.291 118 S C 0.125 174.573 174.600 -0.254 0.000 1.151 118 S CA -0.650 57.540 58.200 -0.017 0.000 1.082 118 S CB 2.060 65.321 63.200 0.101 0.000 1.019 118 S HN 0.938 nan 8.310 nan 0.000 0.492 119 G N 1.006 109.589 108.800 -0.362 0.000 2.451 119 G HA2 0.571 4.530 3.960 -0.000 0.000 0.292 119 G HA3 0.571 4.530 3.960 -0.000 0.000 0.292 119 G C -2.217 172.277 174.900 -0.675 0.000 1.427 119 G CA -0.783 43.806 45.100 -0.852 0.000 0.792 119 G HN 0.711 nan 8.290 nan 0.000 0.498 120 Q N -0.520 118.858 119.800 -0.703 0.000 2.379 120 Q HA 0.692 5.032 4.340 -0.000 0.000 0.278 120 Q C -1.683 174.165 176.000 -0.253 0.000 1.068 120 Q CA -0.981 54.599 55.803 -0.371 0.000 0.816 120 Q CB 2.719 31.290 28.738 -0.278 0.000 1.387 120 Q HN 0.519 nan 8.270 nan 0.000 0.413 121 K N 2.175 122.466 120.400 -0.181 0.000 2.292 121 K HA 0.459 4.778 4.320 -0.000 0.000 0.257 121 K C -1.441 175.082 176.600 -0.128 0.000 0.940 121 K CA -0.522 55.692 56.287 -0.122 0.000 0.811 121 K CB 1.516 33.962 32.500 -0.089 0.000 1.120 121 K HN 0.586 nan 8.250 nan 0.000 0.428 122 K N 3.030 123.373 120.400 -0.094 0.000 2.579 122 K HA 0.329 4.649 4.320 -0.000 0.000 0.250 122 K C -0.033 176.537 176.600 -0.050 0.000 0.952 122 K CA -0.332 55.903 56.287 -0.087 0.000 0.857 122 K CB 1.728 34.184 32.500 -0.074 0.000 1.123 122 K HN 0.940 nan 8.250 nan 0.000 0.433 123 G N 3.107 111.878 108.800 -0.049 0.000 2.591 123 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.298 123 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.298 123 G C 0.001 174.885 174.900 -0.025 0.000 1.195 123 G CA 0.266 45.348 45.100 -0.029 0.000 0.989 123 G HN 0.659 nan 8.290 nan 0.000 0.551 124 D N 0.723 121.113 120.400 -0.018 0.000 2.427 124 D HA 0.417 5.057 4.640 -0.000 0.000 0.224 124 D C 0.110 176.400 176.300 -0.017 0.000 1.157 124 D CA 0.329 54.317 54.000 -0.019 0.000 0.828 124 D CB 0.670 41.459 40.800 -0.018 0.000 0.974 124 D HN 0.309 nan 8.370 nan 0.000 0.498 125 V N 1.242 121.150 119.914 -0.009 0.000 2.407 125 V HA 0.300 4.420 4.120 -0.000 0.000 0.291 125 V C 0.031 176.128 176.094 0.005 0.000 1.018 125 V CA -0.752 61.554 62.300 0.011 0.000 0.842 125 V CB 2.364 34.222 31.823 0.059 0.000 0.996 125 V HN -0.235 nan 8.190 nan 0.000 0.426 126 V N 4.002 123.922 119.914 0.010 0.000 2.459 126 V HA 0.582 4.702 4.120 -0.000 0.000 0.295 126 V C 0.149 176.224 176.094 -0.033 0.000 1.029 126 V CA -0.235 62.069 62.300 0.005 0.000 0.874 126 V CB 2.305 34.189 31.823 0.101 0.000 0.985 126 V HN 0.902 nan 8.190 nan 0.000 0.438 127 T N 4.219 118.687 114.554 -0.142 0.000 2.864 127 T HA 0.325 4.675 4.350 -0.000 0.000 0.299 127 T C -0.485 173.935 174.700 -0.467 0.000 1.011 127 T CA -0.284 61.678 62.100 -0.231 0.000 0.975 127 T CB 0.287 69.046 68.868 -0.180 0.000 0.962 127 T HN 0.763 nan 8.240 nan 0.000 0.448 128 H N 3.443 122.240 119.070 -0.454 0.000 2.629 128 H HA 0.242 4.797 4.556 -0.000 0.000 0.357 128 H C -0.408 174.735 175.328 -0.309 0.000 1.121 128 H CA -0.129 55.690 56.048 -0.381 0.000 1.406 128 H CB 0.568 30.253 29.762 -0.127 0.000 1.456 128 H HN 0.473 nan 8.280 nan 0.000 0.579 129 F N 2.476 121.904 119.950 -0.870 0.000 2.390 129 F HA 0.365 4.892 4.527 -0.001 0.000 0.281 129 F C 0.829 176.236 175.800 -0.655 0.000 1.016 129 F CA 0.145 57.795 58.000 -0.584 0.000 1.286 129 F CB 0.194 38.989 39.000 -0.340 0.000 1.134 129 F HN 0.381 nan 8.300 nan 0.000 0.597 130 R N 0.203 120.314 120.500 -0.648 0.000 2.579 130 R HA 0.330 4.669 4.340 -0.000 0.000 0.260 130 R C -1.961 174.253 176.300 -0.143 0.000 1.103 130 R CA -0.678 55.291 56.100 -0.218 0.000 0.942 130 R CB 1.832 32.107 30.300 -0.042 0.000 1.251 130 R HN 0.064 nan 8.270 nan 0.000 0.450 131 D N 0.998 121.345 120.400 -0.087 0.000 10.664 131 D HA -0.177 4.463 4.640 -0.000 0.000 0.333 131 D C -0.997 175.145 176.300 -0.262 0.000 3.148 131 D CA 0.664 54.639 54.000 -0.043 0.000 2.717 131 D CB -0.205 40.650 40.800 0.092 0.000 1.239 131 D HN 0.619 nan 8.370 nan 0.000 0.949 132 Y N -0.432 119.990 120.300 0.203 0.000 2.810 132 Y HA 0.167 4.716 4.550 -0.000 0.000 0.244 132 Y C 0.562 176.540 175.900 0.129 0.000 1.092 132 Y CA -0.468 57.714 58.100 0.137 0.000 1.130 132 Y CB 0.726 39.230 38.460 0.073 0.000 1.219 132 Y HN 0.259 nan 8.280 nan 0.000 0.616 133 Q N 1.771 121.734 119.800 0.272 0.000 2.293 133 Q HA 0.679 5.019 4.340 -0.000 0.000 0.261 133 Q C -1.565 174.567 176.000 0.220 0.000 0.960 133 Q CA -0.631 55.322 55.803 0.249 0.000 0.882 133 Q CB 1.301 30.202 28.738 0.271 0.000 1.275 133 Q HN 0.436 nan 8.270 nan 0.000 0.445 134 L N 4.190 125.520 121.223 0.179 0.000 2.341 134 L HA 0.608 4.948 4.340 -0.000 0.000 0.278 134 L C -0.431 176.526 176.870 0.145 0.000 1.005 134 L CA -0.913 54.010 54.840 0.139 0.000 0.818 134 L CB 1.620 43.760 42.059 0.134 0.000 1.259 134 L HN 0.542 nan 8.230 nan 0.000 0.418 135 R N 5.329 125.905 120.500 0.127 0.000 2.393 135 R HA 0.757 5.097 4.340 -0.000 0.000 0.310 135 R C -0.840 175.520 176.300 0.100 0.000 0.968 135 R CA -0.539 55.639 56.100 0.131 0.000 0.867 135 R CB 1.872 32.269 30.300 0.162 0.000 1.124 135 R HN 0.592 nan 8.270 nan 0.000 0.450 136 I N -0.566 120.066 120.570 0.103 0.000 2.994 136 I HA 0.259 4.429 4.170 -0.000 0.000 0.306 136 I C -0.326 175.843 176.117 0.087 0.000 1.195 136 I CA -1.614 59.738 61.300 0.087 0.000 1.001 136 I CB 1.828 39.876 38.000 0.079 0.000 1.244 136 I HN 0.259 nan 8.210 nan 0.000 0.437 137 Q N 2.834 122.681 119.800 0.079 0.000 2.269 137 Q HA -0.030 4.310 4.340 -0.000 0.000 0.300 137 Q C -0.471 175.573 176.000 0.072 0.000 1.070 137 Q CA 0.606 56.455 55.803 0.076 0.000 0.957 137 Q CB 0.189 28.971 28.738 0.074 0.000 1.131 137 Q HN 0.504 nan 8.270 nan 0.000 0.377 138 D N 3.130 123.572 120.400 0.069 0.000 2.412 138 D HA 0.050 4.689 4.640 -0.000 0.000 0.257 138 D C -0.657 175.679 176.300 0.059 0.000 1.217 138 D CA 0.284 54.323 54.000 0.065 0.000 0.897 138 D CB 0.021 40.856 40.800 0.057 0.000 1.132 138 D HN 0.729 nan 8.370 nan 0.000 0.493 139 N N 1.449 120.186 118.700 0.062 0.000 3.278 139 N HA 0.519 5.258 4.740 -0.000 0.000 0.307 139 N C 0.361 175.906 175.510 0.059 0.000 1.551 139 N CA -0.397 52.687 53.050 0.056 0.000 0.794 139 N CB 0.321 38.840 38.487 0.054 0.000 1.770 139 N HN 0.066 nan 8.380 nan 0.000 0.612 140 A N -0.154 122.699 122.820 0.055 0.000 1.873 140 A HA 0.062 4.381 4.320 -0.000 0.000 0.215 140 A C 1.871 179.496 177.584 0.068 0.000 1.186 140 A CA 1.223 53.293 52.037 0.056 0.000 0.616 140 A CB -1.263 17.766 19.000 0.049 0.000 0.823 140 A HN 0.556 nan 8.150 nan 0.000 0.442 141 L N 0.136 121.401 121.223 0.069 0.000 2.201 141 L HA -0.123 4.217 4.340 -0.000 0.000 0.212 141 L C 2.827 179.763 176.870 0.110 0.000 1.105 141 L CA 1.647 56.535 54.840 0.081 0.000 0.775 141 L CB -0.695 41.400 42.059 0.060 0.000 0.913 141 L HN 0.633 nan 8.230 nan 0.000 0.440 142 T N -3.441 111.175 114.554 0.103 0.000 2.985 142 T HA -0.110 4.240 4.350 -0.000 0.000 0.266 142 T C 2.016 176.809 174.700 0.155 0.000 1.076 142 T CA 0.413 62.602 62.100 0.149 0.000 1.135 142 T CB -0.104 68.834 68.868 0.116 0.000 0.890 142 T HN 0.065 nan 8.240 nan 0.000 0.480 143 R N 1.156 121.720 120.500 0.106 0.000 2.083 143 R HA 0.012 4.352 4.340 -0.000 0.000 0.237 143 R C 2.910 179.261 176.300 0.085 0.000 1.137 143 R CA 1.689 57.838 56.100 0.082 0.000 0.951 143 R CB -0.493 29.843 30.300 0.060 0.000 0.851 143 R HN 0.539 nan 8.270 nan 0.000 0.434 144 Q N -1.180 118.682 119.800 0.103 0.000 2.030 144 Q HA -0.206 4.134 4.340 -0.000 0.000 0.204 144 Q C 1.944 178.021 176.000 0.129 0.000 0.986 144 Q CA 1.750 57.614 55.803 0.102 0.000 0.843 144 Q CB -0.270 28.535 28.738 0.113 0.000 0.904 144 Q HN 0.284 nan 8.270 nan 0.000 0.420 145 F N 1.499 121.463 119.950 0.023 0.000 2.126 145 F HA -0.219 4.308 4.527 -0.001 0.000 0.299 145 F C 2.481 178.290 175.800 0.015 0.000 1.096 145 F CA 1.695 59.706 58.000 0.018 0.000 1.255 145 F CB -0.195 38.815 39.000 0.016 0.000 0.997 145 F HN -0.082 nan 8.300 nan 0.000 0.479 146 R N 0.316 120.811 120.500 -0.009 0.000 2.091 146 R HA -0.177 4.163 4.340 -0.000 0.000 0.238 146 R C 1.883 178.105 176.300 -0.129 0.000 1.136 146 R CA 2.159 58.198 56.100 -0.102 0.000 0.959 146 R CB -0.554 29.749 30.300 0.006 0.000 0.856 146 R HN 0.253 nan 8.270 nan 0.000 0.437 147 D N 0.785 121.147 120.400 -0.064 0.000 2.117 147 D HA -0.181 4.459 4.640 -0.000 0.000 0.198 147 D C 1.902 178.149 176.300 -0.089 0.000 0.982 147 D CA 0.883 54.850 54.000 -0.055 0.000 0.828 147 D CB -0.347 40.444 40.800 -0.015 0.000 0.967 147 D HN 0.224 nan 8.370 nan 0.000 0.464 148 L N 0.650 121.809 121.223 -0.107 0.000 2.127 148 L HA -0.118 4.222 4.340 -0.000 0.000 0.211 148 L C 1.485 178.241 176.870 -0.191 0.000 1.089 148 L CA 1.265 56.036 54.840 -0.116 0.000 0.757 148 L CB 0.139 42.157 42.059 -0.068 0.000 0.899 148 L HN -0.140 nan 8.230 nan 0.000 0.434 149 V N 0.655 120.382 119.914 -0.313 0.000 3.249 149 V HA 0.014 4.134 4.120 -0.000 0.000 0.338 149 V C 1.850 177.820 176.094 -0.206 0.000 1.363 149 V CA 0.572 62.679 62.300 -0.321 0.000 1.205 149 V CB -0.558 30.930 31.823 -0.558 0.000 1.164 149 V HN 0.654 nan 8.190 nan 0.000 0.458 150 Q N 0.014 119.724 119.800 -0.150 0.000 2.291 150 Q HA -0.163 4.177 4.340 -0.000 0.000 0.205 150 Q C 0.921 176.866 176.000 -0.091 0.000 0.970 150 Q CA 1.692 57.432 55.803 -0.104 0.000 0.876 150 Q CB -0.016 28.677 28.738 -0.075 0.000 0.935 150 Q HN 0.528 nan 8.270 nan 0.000 0.455 151 D N 1.116 121.457 120.400 -0.099 0.000 2.346 151 D HA 0.011 4.651 4.640 -0.000 0.000 0.206 151 D C 0.735 176.970 176.300 -0.108 0.000 1.001 151 D CA 0.680 54.626 54.000 -0.090 0.000 0.871 151 D CB 0.370 41.121 40.800 -0.082 0.000 0.943 151 D HN 0.344 nan 8.370 nan 0.000 0.518 152 S N 0.502 116.124 115.700 -0.129 0.000 2.655 152 S HA 0.106 4.576 4.470 -0.000 0.000 0.265 152 S C 0.996 175.505 174.600 -0.151 0.000 1.240 152 S CA -0.617 57.492 58.200 -0.151 0.000 0.986 152 S CB 1.368 64.471 63.200 -0.161 0.000 0.985 152 S HN 0.144 nan 8.310 nan 0.000 0.562 153 Q N -0.136 119.540 119.800 -0.207 0.000 2.320 153 Q HA 0.223 4.562 4.340 -0.000 0.000 0.201 153 Q C -0.221 175.680 176.000 -0.165 0.000 0.910 153 Q CA -0.316 55.353 55.803 -0.224 0.000 0.946 153 Q CB -0.227 28.306 28.738 -0.342 0.000 1.062 153 Q HN 0.571 nan 8.270 nan 0.000 0.503 154 I N 2.934 123.438 120.570 -0.111 0.000 2.587 154 I HA 0.030 4.200 4.170 -0.000 0.000 0.284 154 I C -0.172 175.957 176.117 0.020 0.000 1.134 154 I CA 0.104 61.410 61.300 0.008 0.000 1.410 154 I CB 0.291 38.298 38.000 0.011 0.000 1.392 154 I HN 0.170 nan 8.210 nan 0.000 0.545 155 D N 7.907 128.364 120.400 0.096 0.000 2.443 155 D HA 0.247 4.887 4.640 -0.000 0.000 0.221 155 D C -0.253 176.105 176.300 0.096 0.000 1.097 155 D CA -0.457 53.593 54.000 0.084 0.000 0.865 155 D CB 0.545 41.416 40.800 0.118 0.000 1.034 155 D HN 0.138 nan 8.370 nan 0.000 0.511 156 I N 4.791 125.398 120.570 0.062 0.000 2.301 156 I HA 0.149 4.319 4.170 -0.000 0.000 0.292 156 I C 0.006 176.175 176.117 0.087 0.000 1.046 156 I CA -0.682 60.672 61.300 0.090 0.000 1.282 156 I CB 0.839 38.887 38.000 0.079 0.000 1.409 156 I HN 0.128 nan 8.210 nan 0.000 0.484 157 V N 7.896 127.875 119.914 0.108 0.000 2.348 157 V HA 0.309 4.429 4.120 -0.000 0.000 0.270 157 V C 0.429 176.582 176.094 0.099 0.000 1.037 157 V CA -0.574 61.785 62.300 0.098 0.000 0.872 157 V CB 1.367 33.256 31.823 0.111 0.000 1.002 157 V HN 0.446 nan 8.190 nan 0.000 0.464 158 L N 5.109 126.382 121.223 0.083 0.000 2.305 158 L HA 0.523 4.862 4.340 -0.000 0.000 0.281 158 L C 0.239 177.154 176.870 0.075 0.000 1.085 158 L CA -0.040 54.849 54.840 0.081 0.000 0.813 158 L CB 0.991 43.093 42.059 0.072 0.000 1.157 158 L HN 0.612 nan 8.230 nan 0.000 0.436 159 E N 0.866 121.113 120.200 0.079 0.000 2.222 159 E HA 0.424 4.774 4.350 -0.000 0.000 0.267 159 E C 0.292 176.931 176.600 0.066 0.000 0.884 159 E CA -0.332 56.113 56.400 0.075 0.000 0.764 159 E CB 2.132 31.887 29.700 0.091 0.000 1.169 159 E HN 0.672 nan 8.360 nan 0.000 0.413 160 A N 3.712 126.566 122.820 0.057 0.000 1.873 160 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 160 A C 0.964 178.579 177.584 0.052 0.000 1.193 160 A CA 1.494 53.560 52.037 0.048 0.000 0.629 160 A CB -0.131 18.892 19.000 0.038 0.000 0.826 160 A HN 0.508 nan 8.150 nan 0.000 0.447 161 N N -1.077 117.658 118.700 0.057 0.000 2.491 161 N HA 0.327 5.067 4.740 -0.000 0.000 0.274 161 N C -0.106 175.457 175.510 0.089 0.000 1.023 161 N CA -0.579 52.509 53.050 0.064 0.000 0.902 161 N CB 1.331 39.846 38.487 0.046 0.000 1.267 161 N HN 0.058 nan 8.380 nan 0.000 0.503 162 I N 3.030 123.659 120.570 0.099 0.000 2.756 162 I HA -0.084 4.086 4.170 -0.000 0.000 0.262 162 I C 2.065 178.274 176.117 0.153 0.000 1.225 162 I CA 1.125 62.497 61.300 0.120 0.000 1.472 162 I CB -0.189 37.877 38.000 0.110 0.000 1.094 162 I HN 0.689 nan 8.210 nan 0.000 0.454 163 Q N -0.012 119.877 119.800 0.149 0.000 2.112 163 Q HA -0.319 4.021 4.340 -0.000 0.000 0.206 163 Q C 2.215 178.397 176.000 0.304 0.000 0.987 163 Q CA 2.333 58.263 55.803 0.211 0.000 0.858 163 Q CB -0.116 28.707 28.738 0.142 0.000 0.905 163 Q HN 0.714 nan 8.270 nan 0.000 0.420 164 Q N -0.686 119.243 119.800 0.214 0.000 2.016 164 Q HA -0.142 4.197 4.340 -0.000 0.000 0.200 164 Q C 1.949 178.213 176.000 0.440 0.000 0.978 164 Q CA 1.410 57.373 55.803 0.266 0.000 0.833 164 Q CB -0.208 28.624 28.738 0.158 0.000 0.895 164 Q HN 0.429 nan 8.270 nan 0.000 0.427 165 A N 0.787 123.799 122.820 0.321 0.000 1.902 165 A HA -0.178 4.141 4.320 -0.000 0.000 0.217 165 A C 2.021 179.800 177.584 0.325 0.000 1.181 165 A CA 1.430 53.664 52.037 0.328 0.000 0.623 165 A CB -0.757 18.387 19.000 0.239 0.000 0.818 165 A HN 0.513 nan 8.150 nan 0.000 0.443 166 I N -2.653 118.067 120.570 0.249 0.000 2.163 166 I HA -0.307 3.862 4.170 -0.000 0.000 0.243 166 I C 2.456 178.657 176.117 0.139 0.000 1.085 166 I CA 1.522 62.901 61.300 0.132 0.000 1.347 166 I CB -0.343 37.694 38.000 0.062 0.000 1.044 166 I HN 0.535 nan 8.210 nan 0.000 0.408 167 W N -0.235 121.219 121.300 0.257 0.000 2.388 167 W HA -0.218 4.441 4.660 -0.000 0.000 0.294 167 W C 2.604 179.372 176.519 0.414 0.000 1.212 167 W CA 1.124 58.681 57.345 0.354 0.000 1.271 167 W CB -0.543 29.156 29.460 0.398 0.000 1.126 167 W HN 0.110 nan 8.180 nan 0.000 0.535 168 Y N 1.538 122.160 120.300 0.536 0.000 2.145 168 Y HA -0.290 4.259 4.550 -0.000 0.000 0.286 168 Y C 2.522 178.519 175.900 0.162 0.000 1.145 168 Y CA 2.469 60.694 58.100 0.209 0.000 1.148 168 Y CB -0.643 37.911 38.460 0.158 0.000 0.981 168 Y HN -0.098 nan 8.280 nan 0.000 0.507 169 K N 0.057 120.577 120.400 0.200 0.000 2.057 169 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 169 K C 2.054 178.659 176.600 0.008 0.000 1.049 169 K CA 1.627 57.965 56.287 0.085 0.000 0.931 169 K CB -0.434 32.102 32.500 0.060 0.000 0.714 169 K HN 0.430 nan 8.250 nan 0.000 0.440 170 L N 0.570 121.793 121.223 -0.001 0.000 2.043 170 L HA -0.236 4.104 4.340 -0.000 0.000 0.212 170 L C 2.262 179.150 176.870 0.031 0.000 1.075 170 L CA 0.770 55.590 54.840 -0.034 0.000 0.752 170 L CB -0.366 41.586 42.059 -0.178 0.000 0.891 170 L HN 0.230 nan 8.230 nan 0.000 0.432 171 L N -1.157 120.092 121.223 0.045 0.000 2.027 171 L HA -0.166 4.174 4.340 -0.000 0.000 0.206 171 L C 2.407 179.265 176.870 -0.020 0.000 1.074 171 L CA 1.395 56.251 54.840 0.026 0.000 0.745 171 L CB -0.707 41.333 42.059 -0.031 0.000 0.898 171 L HN -0.038 nan 8.230 nan 0.000 0.433 172 V N -0.050 119.786 119.914 -0.130 0.000 2.282 172 V HA -0.382 3.738 4.120 -0.000 0.000 0.249 172 V C 2.143 178.359 176.094 0.203 0.000 1.057 172 V CA 2.325 64.624 62.300 -0.002 0.000 1.032 172 V CB -0.889 30.918 31.823 -0.027 0.000 0.645 172 V HN 0.560 nan 8.190 nan 0.000 0.447 173 N N -0.149 118.623 118.700 0.121 0.000 2.120 173 N HA -0.174 4.566 4.740 -0.000 0.000 0.188 173 N C 1.812 177.386 175.510 0.107 0.000 1.024 173 N CA 1.172 54.288 53.050 0.110 0.000 0.852 173 N CB -0.222 38.306 38.487 0.069 0.000 1.003 173 N HN 0.371 nan 8.380 nan 0.000 0.424 174 L N 1.353 122.643 121.223 0.112 0.000 1.971 174 L HA -0.132 4.207 4.340 -0.000 0.000 0.215 174 L C 2.087 179.032 176.870 0.124 0.000 1.072 174 L CA 2.043 56.957 54.840 0.123 0.000 0.758 174 L CB -1.178 40.964 42.059 0.138 0.000 0.889 174 L HN 0.113 nan 8.230 nan 0.000 0.433 175 G N -0.621 108.281 108.800 0.170 0.000 2.575 175 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.215 175 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.215 175 G C 1.573 176.451 174.900 -0.036 0.000 1.262 175 G CA 1.006 46.201 45.100 0.159 0.000 0.807 175 G HN 0.438 nan 8.290 nan 0.000 0.567 176 I N 1.265 121.694 120.570 -0.235 0.000 2.315 176 I HA -0.040 4.130 4.170 -0.000 0.000 0.248 176 I C 2.272 178.292 176.117 -0.162 0.000 1.117 176 I CA 1.184 62.226 61.300 -0.430 0.000 1.404 176 I CB -0.309 37.243 38.000 -0.747 0.000 1.071 176 I HN 0.103 nan 8.210 nan 0.000 0.419 177 N N -0.334 118.336 118.700 -0.050 0.000 2.244 177 N HA -0.131 4.608 4.740 -0.000 0.000 0.183 177 N C 1.925 177.437 175.510 0.002 0.000 1.016 177 N CA 1.462 54.510 53.050 -0.004 0.000 0.866 177 N CB -0.164 38.347 38.487 0.040 0.000 0.980 177 N HN 0.249 nan 8.380 nan 0.000 0.430 178 S N 0.170 115.880 115.700 0.016 0.000 2.355 178 S HA 0.012 4.481 4.470 -0.000 0.000 0.222 178 S C 1.868 176.468 174.600 -0.000 0.000 1.031 178 S CA 0.669 58.889 58.200 0.033 0.000 0.993 178 S CB -0.129 63.115 63.200 0.074 0.000 0.859 178 S HN 0.206 nan 8.310 nan 0.000 0.453 179 I N 1.708 122.259 120.570 -0.031 0.000 2.286 179 I HA -0.150 4.020 4.170 -0.000 0.000 0.245 179 I C 2.765 178.837 176.117 -0.076 0.000 1.104 179 I CA 1.421 62.690 61.300 -0.053 0.000 1.397 179 I CB -0.530 37.425 38.000 -0.074 0.000 1.072 179 I HN 0.409 nan 8.210 nan 0.000 0.417 180 T N -1.255 113.240 114.554 -0.098 0.000 2.777 180 T HA -0.090 4.260 4.350 -0.000 0.000 0.266 180 T C 2.002 176.699 174.700 -0.006 0.000 1.040 180 T CA 0.972 63.001 62.100 -0.118 0.000 1.141 180 T CB -0.673 68.073 68.868 -0.204 0.000 0.868 180 T HN 0.271 nan 8.240 nan 0.000 0.444 181 A N 1.436 124.258 122.820 0.003 0.000 1.898 181 A HA 0.241 4.561 4.320 -0.000 0.000 0.216 181 A C 2.474 180.016 177.584 -0.071 0.000 1.181 181 A CA 1.112 53.140 52.037 -0.017 0.000 0.620 181 A CB -0.810 18.158 19.000 -0.053 0.000 0.819 181 A HN 0.517 nan 8.150 nan 0.000 0.442 182 L N -1.006 120.176 121.223 -0.069 0.000 2.131 182 L HA -0.034 4.306 4.340 -0.000 0.000 0.206 182 L C 2.690 179.490 176.870 -0.116 0.000 1.087 182 L CA 0.959 55.733 54.840 -0.110 0.000 0.767 182 L CB -0.645 41.352 42.059 -0.103 0.000 0.917 182 L HN 0.505 nan 8.230 nan 0.000 0.441 183 G N -0.860 107.891 108.800 -0.081 0.000 2.509 183 G HA2 -0.211 3.748 3.960 -0.000 0.000 0.218 183 G HA3 -0.211 3.748 3.960 -0.000 0.000 0.218 183 G C 0.771 175.644 174.900 -0.045 0.000 1.124 183 G CA -0.134 44.922 45.100 -0.073 0.000 0.776 183 G HN 0.289 nan 8.290 nan 0.000 0.547 184 R N -0.810 119.687 120.500 -0.006 0.000 3.416 184 R HA -0.136 4.204 4.340 -0.000 0.000 0.263 184 R C 0.007 176.395 176.300 0.147 0.000 1.053 184 R CA 0.807 56.950 56.100 0.073 0.000 0.705 184 R CB -1.969 28.326 30.300 -0.010 0.000 1.124 184 R HN 0.578 nan 8.270 nan 0.000 0.444 185 Q N -1.411 118.399 119.800 0.016 0.000 2.456 185 Q HA 0.437 4.777 4.340 -0.000 0.000 0.283 185 Q C 0.210 175.762 176.000 -0.747 0.000 1.084 185 Q CA -0.460 55.207 55.803 -0.226 0.000 0.801 185 Q CB 2.111 30.757 28.738 -0.154 0.000 1.434 185 Q HN 0.303 nan 8.270 nan 0.000 0.419 186 T N -2.621 111.503 114.554 -0.718 0.000 2.667 186 T HA 0.078 4.428 4.350 -0.000 0.000 0.305 186 T C 1.381 175.852 174.700 -0.381 0.000 1.022 186 T CA -0.532 61.169 62.100 -0.665 0.000 0.995 186 T CB 0.267 68.906 68.868 -0.382 0.000 1.026 186 T HN 0.325 nan 8.240 nan 0.000 0.527 187 V N 1.556 121.301 119.914 -0.282 0.000 2.546 187 V HA -0.188 3.932 4.120 -0.000 0.000 0.254 187 V C 3.082 179.107 176.094 -0.114 0.000 1.076 187 V CA 2.126 64.326 62.300 -0.167 0.000 1.087 187 V CB -1.811 29.967 31.823 -0.076 0.000 0.674 187 V HN 1.073 nan 8.190 nan 0.000 0.470 188 A N -0.225 122.550 122.820 -0.074 0.000 2.104 188 A HA -0.310 4.010 4.320 -0.000 0.000 0.223 188 A C 2.204 179.827 177.584 0.065 0.000 1.164 188 A CA 2.263 54.336 52.037 0.060 0.000 0.659 188 A CB -0.726 18.309 19.000 0.060 0.000 0.808 188 A HN 0.602 nan 8.150 nan 0.000 0.465 189 I N -0.949 119.597 120.570 -0.041 0.000 2.335 189 I HA -0.253 3.917 4.170 -0.000 0.000 0.251 189 I C 1.879 177.977 176.117 -0.032 0.000 1.129 189 I CA 1.281 62.559 61.300 -0.038 0.000 1.402 189 I CB -0.085 37.866 38.000 -0.082 0.000 1.069 189 I HN 0.274 nan 8.210 nan 0.000 0.424 190 M N -0.306 119.246 119.600 -0.080 0.000 2.623 190 M HA -0.203 4.276 4.480 -0.000 0.000 0.258 190 M C 1.867 178.093 176.300 -0.124 0.000 1.067 190 M CA 1.274 56.511 55.300 -0.105 0.000 1.068 190 M CB -1.637 30.881 32.600 -0.135 0.000 1.409 190 M HN 0.383 nan 8.290 nan 0.000 0.504 191 H N 0.477 119.524 119.070 -0.039 0.000 2.456 191 H HA 0.031 4.587 4.556 -0.000 0.000 0.296 191 H C 0.512 175.825 175.328 -0.026 0.000 1.079 191 H CA 0.586 56.616 56.048 -0.030 0.000 1.322 191 H CB -0.072 29.671 29.762 -0.032 0.000 1.388 191 H HN 0.410 nan 8.280 nan 0.000 0.538 192 N N 2.531 121.276 118.700 0.075 0.000 2.475 192 N HA -0.020 4.720 4.740 -0.000 0.000 0.267 192 N C -1.587 173.932 175.510 0.014 0.000 1.169 192 N CA -0.939 52.132 53.050 0.036 0.000 0.947 192 N CB 1.399 39.896 38.487 0.017 0.000 1.061 192 N HN 0.199 nan 8.380 nan 0.000 0.466 193 P HA -0.082 nan 4.420 nan 0.000 0.219 193 P C 0.551 177.851 177.300 0.001 0.000 1.150 193 P CA 1.245 64.347 63.100 0.005 0.000 0.814 193 P CB 0.457 32.163 31.700 0.009 0.000 0.787 194 E N -0.264 119.940 120.200 0.007 0.000 2.153 194 E HA -0.114 4.236 4.350 -0.000 0.000 0.194 194 E C 2.077 178.679 176.600 0.004 0.000 0.988 194 E CA 0.827 57.233 56.400 0.010 0.000 0.811 194 E CB -0.733 28.978 29.700 0.018 0.000 0.746 194 E HN 0.209 nan 8.360 nan 0.000 0.466 195 I N 0.560 121.129 120.570 -0.003 0.000 2.353 195 I HA -0.141 4.028 4.170 -0.000 0.000 0.248 195 I C 2.028 178.133 176.117 -0.020 0.000 1.119 195 I CA 1.165 62.457 61.300 -0.012 0.000 1.417 195 I CB -0.627 37.359 38.000 -0.023 0.000 1.078 195 I HN 0.123 nan 8.210 nan 0.000 0.421 196 R N 0.492 120.980 120.500 -0.020 0.000 2.075 196 R HA -0.057 4.283 4.340 -0.000 0.000 0.232 196 R C 2.330 178.616 176.300 -0.023 0.000 1.126 196 R CA 1.090 57.180 56.100 -0.017 0.000 0.963 196 R CB -0.215 30.073 30.300 -0.020 0.000 0.858 196 R HN 0.292 nan 8.270 nan 0.000 0.435 197 I N 0.916 121.469 120.570 -0.029 0.000 2.127 197 I HA -0.311 3.858 4.170 -0.000 0.000 0.241 197 I C 2.445 178.503 176.117 -0.097 0.000 1.075 197 I CA 1.027 62.297 61.300 -0.049 0.000 1.334 197 I CB -0.354 37.629 38.000 -0.028 0.000 1.040 197 I HN 0.131 nan 8.210 nan 0.000 0.405 198 L N 0.611 121.791 121.223 -0.072 0.000 2.012 198 L HA -0.275 4.065 4.340 -0.000 0.000 0.210 198 L C 2.624 179.431 176.870 -0.104 0.000 1.073 198 L CA 1.885 56.666 54.840 -0.099 0.000 0.748 198 L CB -0.876 41.188 42.059 0.008 0.000 0.891 198 L HN 0.423 nan 8.230 nan 0.000 0.431 199 C N 0.088 119.364 119.300 -0.039 0.000 2.413 199 C HA -0.210 4.249 4.460 -0.000 0.000 0.276 199 C C 3.052 178.042 174.990 -0.000 0.000 1.236 199 C CA 1.460 60.482 59.018 0.007 0.000 1.735 199 C CB -0.963 26.801 27.740 0.040 0.000 2.031 199 C HN 0.691 nan 8.230 nan 0.000 0.474 200 R N -0.318 120.159 120.500 -0.038 0.000 2.081 200 R HA -0.128 4.211 4.340 -0.000 0.000 0.235 200 R C 2.483 178.711 176.300 -0.120 0.000 1.131 200 R CA 1.577 57.642 56.100 -0.058 0.000 0.960 200 R CB -0.361 29.903 30.300 -0.059 0.000 0.856 200 R HN 0.591 nan 8.270 nan 0.000 0.436 201 Q N 0.456 120.098 119.800 -0.264 0.000 2.135 201 Q HA -0.190 4.150 4.340 -0.000 0.000 0.204 201 Q C 2.104 177.918 176.000 -0.310 0.000 0.981 201 Q CA 1.031 56.535 55.803 -0.499 0.000 0.856 201 Q CB -0.329 27.642 28.738 -1.278 0.000 0.902 201 Q HN 0.253 nan 8.270 nan 0.000 0.425 202 L N 0.539 121.659 121.223 -0.172 0.000 2.017 202 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 202 L C 2.210 179.129 176.870 0.082 0.000 1.073 202 L CA 1.454 56.324 54.840 0.051 0.000 0.745 202 L CB -0.789 41.321 42.059 0.085 0.000 0.894 202 L HN 0.151 nan 8.230 nan 0.000 0.432 203 L N -1.492 119.761 121.223 0.050 0.000 2.046 203 L HA -0.261 4.079 4.340 -0.000 0.000 0.208 203 L C 2.492 179.403 176.870 0.067 0.000 1.077 203 L CA 1.200 56.076 54.840 0.060 0.000 0.747 203 L CB -0.640 41.430 42.059 0.018 0.000 0.896 203 L HN 0.282 nan 8.230 nan 0.000 0.432 204 L N -0.578 120.668 121.223 0.039 0.000 2.012 204 L HA -0.258 4.082 4.340 -0.000 0.000 0.210 204 L C 2.308 179.238 176.870 0.101 0.000 1.073 204 L CA 1.273 56.147 54.840 0.056 0.000 0.748 204 L CB -0.826 41.249 42.059 0.027 0.000 0.891 204 L HN 0.274 nan 8.230 nan 0.000 0.431 205 D N 0.424 120.904 120.400 0.133 0.000 2.106 205 D HA -0.177 4.463 4.640 -0.000 0.000 0.191 205 D C 2.117 178.519 176.300 0.169 0.000 0.997 205 D CA 1.710 55.812 54.000 0.169 0.000 0.834 205 D CB -0.482 40.454 40.800 0.228 0.000 0.956 205 D HN 0.365 nan 8.370 nan 0.000 0.448 206 G N -0.195 108.723 108.800 0.196 0.000 2.422 206 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.218 206 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.218 206 G C 1.958 177.029 174.900 0.285 0.000 1.146 206 G CA 0.924 46.190 45.100 0.277 0.000 0.769 206 G HN 0.330 nan 8.290 nan 0.000 0.547 207 C N -0.018 119.405 119.300 0.206 0.000 2.429 207 C HA 0.001 4.460 4.460 -0.000 0.000 0.277 207 C C 2.912 177.956 174.990 0.090 0.000 1.262 207 C CA 1.104 60.236 59.018 0.189 0.000 1.733 207 C CB -0.723 27.107 27.740 0.150 0.000 2.010 207 C HN 0.632 nan 8.230 nan 0.000 0.483 208 R N 0.529 121.070 120.500 0.068 0.000 2.120 208 R HA -0.102 4.238 4.340 -0.000 0.000 0.234 208 R C 1.759 178.032 176.300 -0.045 0.000 1.123 208 R CA 1.809 57.915 56.100 0.011 0.000 0.975 208 R CB -0.217 30.103 30.300 0.033 0.000 0.866 208 R HN 0.390 nan 8.270 nan 0.000 0.446 209 V N 1.128 121.041 119.914 -0.002 0.000 2.379 209 V HA -0.119 4.000 4.120 -0.000 0.000 0.245 209 V C 2.546 178.432 176.094 -0.346 0.000 1.044 209 V CA 1.775 64.044 62.300 -0.052 0.000 1.036 209 V CB -0.643 31.281 31.823 0.167 0.000 0.664 209 V HN 0.554 nan 8.190 nan 0.000 0.453 210 A N -0.776 121.785 122.820 -0.431 0.000 2.015 210 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 210 A C 2.182 179.425 177.584 -0.568 0.000 1.163 210 A CA 1.636 53.163 52.037 -0.849 0.000 0.646 210 A CB -0.402 18.339 19.000 -0.431 0.000 0.806 210 A HN 0.623 nan 8.150 nan 0.000 0.448 211 Q N -0.599 119.009 119.800 -0.320 0.000 2.050 211 Q HA -0.088 4.252 4.340 -0.000 0.000 0.202 211 Q C 2.381 178.188 176.000 -0.321 0.000 0.980 211 Q CA 1.413 57.057 55.803 -0.264 0.000 0.840 211 Q CB -0.385 28.264 28.738 -0.148 0.000 0.898 211 Q HN 0.674 nan 8.270 nan 0.000 0.424 212 A N 1.011 123.608 122.820 -0.371 0.000 2.019 212 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 212 A C 1.588 178.763 177.584 -0.681 0.000 1.164 212 A CA 1.153 52.852 52.037 -0.563 0.000 0.644 212 A CB -0.104 18.498 19.000 -0.664 0.000 0.805 212 A HN 0.197 nan 8.150 nan 0.000 0.449 213 E N -1.169 118.724 120.200 -0.511 0.000 2.465 213 E HA 0.214 4.564 4.350 -0.000 0.000 0.191 213 E C 0.897 177.306 176.600 -0.318 0.000 1.053 213 E CA 0.543 56.731 56.400 -0.354 0.000 0.869 213 E CB -0.073 29.387 29.700 -0.400 0.000 0.977 213 E HN 0.752 nan 8.360 nan 0.000 0.483 214 G N 1.580 110.181 108.800 -0.330 0.000 2.171 214 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.238 214 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.238 214 G C 0.013 174.737 174.900 -0.294 0.000 1.039 214 G CA 0.139 45.086 45.100 -0.256 0.000 0.759 214 G HN 0.159 nan 8.290 nan 0.000 0.501 215 L N -1.130 119.841 121.223 -0.420 0.000 2.334 215 L HA 0.704 5.043 4.340 -0.000 0.000 0.270 215 L C 1.102 177.705 176.870 -0.445 0.000 1.018 215 L CA -0.240 54.284 54.840 -0.526 0.000 0.811 215 L CB 1.495 43.022 42.059 -0.887 0.000 1.271 215 L HN 0.247 nan 8.230 nan 0.000 0.443 216 N N 1.664 120.137 118.700 -0.377 0.000 2.994 216 N HA 0.300 5.039 4.740 -0.000 0.000 0.306 216 N C -0.578 174.953 175.510 0.034 0.000 1.348 216 N CA -0.272 52.687 53.050 -0.152 0.000 1.109 216 N CB -0.401 38.041 38.487 -0.074 0.000 1.415 216 N HN 0.229 nan 8.380 nan 0.000 0.529 217 F N 0.918 120.854 119.950 -0.024 0.000 2.384 217 F HA 0.656 5.183 4.527 -0.000 0.000 0.338 217 F C 1.158 176.960 175.800 0.002 0.000 1.103 217 F CA -1.545 56.464 58.000 0.015 0.000 1.157 217 F CB 1.562 40.591 39.000 0.049 0.000 1.167 217 F HN 0.348 nan 8.300 nan 0.000 0.529 218 S N 0.737 116.565 115.700 0.214 0.000 2.806 218 S HA 0.393 4.863 4.470 -0.000 0.000 0.306 218 S C 0.623 175.262 174.600 0.066 0.000 1.167 218 S CA -0.837 57.426 58.200 0.105 0.000 0.847 218 S CB 1.684 64.927 63.200 0.072 0.000 1.216 218 S HN 0.557 nan 8.310 nan 0.000 0.532 219 E N 0.372 120.595 120.200 0.038 0.000 2.130 219 E HA -0.268 4.082 4.350 -0.000 0.000 0.196 219 E C 2.610 179.212 176.600 0.004 0.000 0.998 219 E CA 1.994 58.403 56.400 0.016 0.000 0.806 219 E CB -0.651 29.055 29.700 0.009 0.000 0.738 219 E HN 0.784 nan 8.360 nan 0.000 0.459 220 Q N 0.725 120.531 119.800 0.011 0.000 2.119 220 Q HA -0.141 4.198 4.340 -0.000 0.000 0.201 220 Q C 2.206 178.203 176.000 -0.006 0.000 0.972 220 Q CA 1.915 57.719 55.803 0.001 0.000 0.847 220 Q CB -1.317 27.425 28.738 0.007 0.000 0.903 220 Q HN 0.294 nan 8.270 nan 0.000 0.433 221 T N 0.379 114.939 114.554 0.009 0.000 2.684 221 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 221 T C 2.065 176.734 174.700 -0.051 0.000 1.036 221 T CA 1.524 63.613 62.100 -0.019 0.000 1.148 221 T CB -0.477 68.350 68.868 -0.068 0.000 0.863 221 T HN 0.366 nan 8.240 nan 0.000 0.436 222 V N 2.240 122.123 119.914 -0.051 0.000 2.255 222 V HA -0.221 3.898 4.120 -0.000 0.000 0.247 222 V C 2.438 178.471 176.094 -0.101 0.000 1.051 222 V CA 1.926 64.179 62.300 -0.078 0.000 1.018 222 V CB -0.671 31.127 31.823 -0.041 0.000 0.641 222 V HN 0.436 nan 8.190 nan 0.000 0.445 223 D N 0.357 120.715 120.400 -0.070 0.000 2.149 223 D HA -0.207 4.433 4.640 -0.000 0.000 0.194 223 D C 2.336 178.577 176.300 -0.099 0.000 1.001 223 D CA 2.303 56.258 54.000 -0.075 0.000 0.849 223 D CB -0.533 40.238 40.800 -0.048 0.000 0.939 223 D HN 0.684 nan 8.370 nan 0.000 0.449 224 T N -0.713 113.792 114.554 -0.082 0.000 2.708 224 T HA -0.100 4.250 4.350 -0.000 0.000 0.266 224 T C 2.363 176.975 174.700 -0.146 0.000 1.037 224 T CA 0.788 62.843 62.100 -0.075 0.000 1.146 224 T CB -0.644 68.216 68.868 -0.014 0.000 0.865 224 T HN 0.167 nan 8.240 nan 0.000 0.435 225 I N 0.838 121.280 120.570 -0.214 0.000 2.179 225 I HA -0.131 4.039 4.170 -0.000 0.000 0.242 225 I C 2.799 178.480 176.117 -0.726 0.000 1.088 225 I CA 1.256 62.276 61.300 -0.466 0.000 1.357 225 I CB -0.476 37.221 38.000 -0.505 0.000 1.051 225 I HN 0.169 nan 8.210 nan 0.000 0.409 226 M N -0.079 119.235 119.600 -0.477 0.000 2.267 226 M HA -0.161 4.318 4.480 -0.000 0.000 0.263 226 M C 2.275 178.425 176.300 -0.250 0.000 1.063 226 M CA 1.684 56.783 55.300 -0.334 0.000 1.090 226 M CB -1.546 30.971 32.600 -0.139 0.000 1.392 226 M HN 0.254 nan 8.290 nan 0.000 0.422 227 T N 1.078 115.489 114.554 -0.238 0.000 2.812 227 T HA 0.023 4.373 4.350 -0.000 0.000 0.264 227 T C 1.916 176.483 174.700 -0.222 0.000 1.042 227 T CA 0.864 62.858 62.100 -0.177 0.000 1.140 227 T CB -0.099 68.695 68.868 -0.124 0.000 0.870 227 T HN 0.288 nan 8.240 nan 0.000 0.445 228 I N 0.155 120.545 120.570 -0.299 0.000 2.208 228 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 228 I C 2.037 177.816 176.117 -0.564 0.000 1.097 228 I CA 1.614 62.704 61.300 -0.351 0.000 1.363 228 I CB -0.467 37.352 38.000 -0.301 0.000 1.051 228 I HN 0.377 nan 8.210 nan 0.000 0.413 229 Y N 0.553 120.524 120.300 -0.549 0.000 2.224 229 Y HA -0.271 4.279 4.550 -0.000 0.000 0.289 229 Y C 2.774 178.399 175.900 -0.460 0.000 1.146 229 Y CA 0.439 58.159 58.100 -0.634 0.000 1.182 229 Y CB -0.330 37.964 38.460 -0.277 0.000 0.983 229 Y HN 0.230 nan 8.280 nan 0.000 0.524 230 Q N -0.294 119.421 119.800 -0.143 0.000 2.181 230 Q HA -0.166 4.174 4.340 -0.000 0.000 0.205 230 Q C 2.331 178.269 176.000 -0.103 0.000 0.980 230 Q CA 1.220 56.957 55.803 -0.109 0.000 0.862 230 Q CB -0.423 28.260 28.738 -0.091 0.000 0.905 230 Q HN 0.543 nan 8.270 nan 0.000 0.429 231 G N -0.744 107.965 108.800 -0.153 0.000 2.848 231 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.208 231 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.208 231 G C -0.165 174.782 174.900 0.079 0.000 1.152 231 G CA -0.131 44.934 45.100 -0.058 0.000 0.789 231 G HN 0.093 nan 8.290 nan 0.000 0.531 232 Y N 0.834 121.135 120.300 0.001 0.000 2.304 232 Y HA 0.383 4.933 4.550 -0.000 0.000 0.328 232 Y C -1.805 174.069 175.900 -0.044 0.000 1.123 232 Y CA -3.791 54.298 58.100 -0.020 0.000 1.218 232 Y CB 0.639 39.085 38.460 -0.024 0.000 1.207 232 Y HN -0.062 nan 8.280 nan 0.000 0.495 233 P HA 0.016 nan 4.420 nan 0.000 0.266 233 P C 0.272 177.576 177.300 0.006 0.000 1.195 233 P CA 0.085 63.200 63.100 0.025 0.000 0.768 233 P CB 0.875 32.559 31.700 -0.026 0.000 0.838 234 D N 1.305 121.709 120.400 0.006 0.000 2.265 234 D HA -0.139 4.501 4.640 -0.000 0.000 0.208 234 D C 0.851 177.124 176.300 -0.046 0.000 0.977 234 D CA 1.328 55.330 54.000 0.003 0.000 0.871 234 D CB -0.021 40.821 40.800 0.070 0.000 0.925 234 D HN 0.526 nan 8.370 nan 0.000 0.485 235 E N -0.524 119.642 120.200 -0.058 0.000 2.474 235 E HA 0.111 4.461 4.350 -0.000 0.000 0.195 235 E C 0.623 177.149 176.600 -0.123 0.000 1.039 235 E CA -0.236 56.112 56.400 -0.085 0.000 0.881 235 E CB 0.024 29.692 29.700 -0.053 0.000 0.970 235 E HN 0.241 nan 8.360 nan 0.000 0.486 236 M N 1.514 121.029 119.600 -0.142 0.000 2.238 236 M HA 0.203 4.682 4.480 -0.000 0.000 0.350 236 M C 0.030 176.183 176.300 -0.245 0.000 1.321 236 M CA 0.335 55.528 55.300 -0.178 0.000 1.097 236 M CB 0.451 32.912 32.600 -0.232 0.000 1.713 236 M HN 0.171 nan 8.290 nan 0.000 0.455 237 G N 3.292 111.995 108.800 -0.162 0.000 2.415 237 G HA2 0.539 4.499 3.960 -0.000 0.000 0.327 237 G HA3 0.539 4.499 3.960 -0.000 0.000 0.327 237 G C -0.396 174.513 174.900 0.014 0.000 1.182 237 G CA -0.550 44.365 45.100 -0.308 0.000 0.924 237 G HN 0.801 nan 8.290 nan 0.000 0.470 238 T N -0.947 113.597 114.554 -0.018 0.000 2.816 238 T HA 0.357 4.707 4.350 -0.000 0.000 0.282 238 T C 1.962 176.831 174.700 0.282 0.000 0.993 238 T CA 0.418 62.580 62.100 0.103 0.000 0.994 238 T CB 1.308 70.190 68.868 0.024 0.000 1.025 238 T HN 0.824 nan 8.240 nan 0.000 0.529 239 S N 1.256 117.100 115.700 0.239 0.000 2.359 239 S HA -0.225 4.245 4.470 -0.000 0.000 0.224 239 S C 2.161 176.880 174.600 0.199 0.000 1.035 239 S CA 1.394 59.745 58.200 0.250 0.000 1.018 239 S CB -0.896 62.393 63.200 0.149 0.000 0.876 239 S HN 0.695 nan 8.310 nan 0.000 0.448 240 M N 0.128 119.804 119.600 0.127 0.000 2.117 240 M HA -0.056 4.423 4.480 -0.000 0.000 0.262 240 M C 2.123 178.442 176.300 0.031 0.000 1.065 240 M CA 1.789 57.131 55.300 0.071 0.000 1.114 240 M CB -0.363 32.264 32.600 0.046 0.000 1.361 240 M HN 0.496 nan 8.290 nan 0.000 0.408 241 Y N 0.084 120.330 120.300 -0.090 0.000 2.097 241 Y HA -0.339 4.210 4.550 -0.001 0.000 0.282 241 Y C 1.675 177.458 175.900 -0.196 0.000 1.152 241 Y CA 2.036 60.017 58.100 -0.198 0.000 1.136 241 Y CB -0.864 37.420 38.460 -0.293 0.000 0.975 241 Y HN 0.230 nan 8.280 nan 0.000 0.498 242 Y N 1.076 121.313 120.300 -0.106 0.000 2.097 242 Y HA -0.276 4.273 4.550 -0.001 0.000 0.282 242 Y C 2.453 178.371 175.900 0.031 0.000 1.152 242 Y CA 1.916 59.977 58.100 -0.065 0.000 1.136 242 Y CB -0.856 37.688 38.460 0.140 0.000 0.975 242 Y HN 0.209 nan 8.280 nan 0.000 0.498 243 D N -0.047 120.456 120.400 0.172 0.000 2.092 243 D HA -0.220 4.420 4.640 -0.000 0.000 0.193 243 D C 2.337 178.637 176.300 0.000 0.000 0.994 243 D CA 1.514 55.586 54.000 0.119 0.000 0.828 243 D CB -0.669 40.195 40.800 0.106 0.000 0.963 243 D HN 0.335 nan 8.370 nan 0.000 0.450 244 I N 0.298 120.756 120.570 -0.187 0.000 2.226 244 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 244 I C 2.240 178.200 176.117 -0.261 0.000 1.100 244 I CA 0.705 61.776 61.300 -0.381 0.000 1.374 244 I CB 0.188 37.861 38.000 -0.545 0.000 1.057 244 I HN -0.146 nan 8.210 nan 0.000 0.413 245 V N 0.081 119.762 119.914 -0.389 0.000 2.427 245 V HA -0.302 3.817 4.120 -0.000 0.000 0.248 245 V C 1.622 177.479 176.094 -0.394 0.000 1.051 245 V CA 1.946 63.960 62.300 -0.477 0.000 1.048 245 V CB -0.902 30.414 31.823 -0.845 0.000 0.666 245 V HN 0.504 nan 8.190 nan 0.000 0.456 246 H N -0.549 118.476 119.070 -0.074 0.000 2.533 246 H HA 0.218 4.773 4.556 -0.001 0.000 0.271 246 H C 0.747 176.096 175.328 0.034 0.000 1.000 246 H CA -0.063 55.983 56.048 -0.003 0.000 1.149 246 H CB -0.106 29.670 29.762 0.024 0.000 1.375 246 H HN 0.446 nan 8.280 nan 0.000 0.582 247 Q N 0.349 120.228 119.800 0.132 0.000 2.478 247 Q HA -0.195 4.144 4.340 -0.000 0.000 0.286 247 Q C -0.577 175.531 176.000 0.180 0.000 1.299 247 Q CA 0.175 56.090 55.803 0.188 0.000 0.826 247 Q CB -0.832 27.969 28.738 0.105 0.000 1.199 247 Q HN 0.512 nan 8.270 nan 0.000 0.451 248 Q N 0.256 120.178 119.800 0.203 0.000 2.204 248 Q HA 0.499 4.838 4.340 -0.000 0.000 0.254 248 Q C -2.146 173.946 176.000 0.154 0.000 0.981 248 Q CA -1.984 53.902 55.803 0.138 0.000 0.897 248 Q CB 0.849 29.664 28.738 0.129 0.000 1.273 248 Q HN 0.039 nan 8.270 nan 0.000 0.464 249 P HA 0.095 nan 4.420 nan 0.000 0.269 249 P C -0.412 176.848 177.300 -0.067 0.000 1.215 249 P CA 0.175 63.199 63.100 -0.128 0.000 0.780 249 P CB 0.653 32.022 31.700 -0.553 0.000 0.898 250 L N 1.498 122.743 121.223 0.037 0.000 2.400 250 L HA 0.331 4.671 4.340 -0.000 0.000 0.264 250 L C 1.346 178.322 176.870 0.177 0.000 1.061 250 L CA -0.586 54.318 54.840 0.106 0.000 0.799 250 L CB 0.453 42.570 42.059 0.096 0.000 1.240 250 L HN 0.325 nan 8.230 nan 0.000 0.461 251 E N 0.181 120.500 120.200 0.198 0.000 2.411 251 E HA 0.004 4.354 4.350 -0.000 0.000 0.204 251 E C 1.204 177.893 176.600 0.149 0.000 1.059 251 E CA -0.132 56.389 56.400 0.202 0.000 1.112 251 E CB 0.845 30.627 29.700 0.135 0.000 1.168 251 E HN 0.498 nan 8.360 nan 0.000 0.445 252 V N 1.124 121.129 119.914 0.153 0.000 2.392 252 V HA -0.268 3.852 4.120 -0.000 0.000 0.249 252 V C 1.883 178.102 176.094 0.208 0.000 1.059 252 V CA 1.883 64.287 62.300 0.172 0.000 1.051 252 V CB 0.036 31.960 31.823 0.169 0.000 0.658 252 V HN 0.256 nan 8.190 nan 0.000 0.455 253 E N 0.521 120.837 120.200 0.192 0.000 2.153 253 E HA -0.093 4.256 4.350 -0.000 0.000 0.194 253 E C 2.110 178.813 176.600 0.172 0.000 0.988 253 E CA 1.471 57.989 56.400 0.197 0.000 0.811 253 E CB -0.502 29.294 29.700 0.160 0.000 0.746 253 E HN 0.721 nan 8.360 nan 0.000 0.466 254 A N -0.115 122.777 122.820 0.121 0.000 2.178 254 A HA 0.136 4.456 4.320 -0.000 0.000 0.211 254 A C 1.870 179.494 177.584 0.067 0.000 1.157 254 A CA 0.260 52.336 52.037 0.065 0.000 0.780 254 A CB 0.027 19.014 19.000 -0.021 0.000 0.828 254 A HN 0.109 nan 8.150 nan 0.000 0.476 255 I N -2.324 118.313 120.570 0.112 0.000 4.791 255 I HA 0.032 4.202 4.170 -0.000 0.000 0.235 255 I C 2.132 178.341 176.117 0.152 0.000 1.007 255 I CA 0.058 61.416 61.300 0.096 0.000 1.764 255 I CB -0.563 37.480 38.000 0.073 0.000 1.526 255 I HN 0.030 nan 8.210 nan 0.000 0.462 256 Q N 1.562 121.462 119.800 0.167 0.000 2.167 256 Q HA -0.029 4.310 4.340 -0.000 0.000 0.202 256 Q C 2.075 178.116 176.000 0.068 0.000 0.970 256 Q CA 1.682 57.592 55.803 0.177 0.000 0.855 256 Q CB -0.580 28.314 28.738 0.261 0.000 0.911 256 Q HN 0.652 nan 8.270 nan 0.000 0.438 257 G N 0.167 109.035 108.800 0.114 0.000 2.459 257 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.217 257 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.217 257 G C 1.239 176.142 174.900 0.005 0.000 1.183 257 G CA 0.723 45.788 45.100 -0.057 0.000 0.776 257 G HN 0.393 nan 8.290 nan 0.000 0.552 258 F N 1.541 121.490 119.950 -0.002 0.000 2.065 258 F HA -0.117 4.410 4.527 -0.001 0.000 0.298 258 F C 2.496 178.305 175.800 0.015 0.000 1.112 258 F CA 1.690 59.698 58.000 0.014 0.000 1.212 258 F CB -0.272 38.727 39.000 -0.001 0.000 0.975 258 F HN 0.119 nan 8.300 nan 0.000 0.476 259 I N -0.929 119.631 120.570 -0.016 0.000 2.286 259 I HA -0.305 3.865 4.170 -0.000 0.000 0.248 259 I C 2.272 178.368 176.117 -0.036 0.000 1.115 259 I CA 1.558 62.842 61.300 -0.028 0.000 1.392 259 I CB -0.724 37.368 38.000 0.154 0.000 1.065 259 I HN 0.293 nan 8.210 nan 0.000 0.418 260 Y N 1.921 122.097 120.300 -0.207 0.000 2.181 260 Y HA -0.209 4.341 4.550 -0.000 0.000 0.288 260 Y C 2.683 178.447 175.900 -0.226 0.000 1.146 260 Y CA 1.519 59.460 58.100 -0.265 0.000 1.164 260 Y CB -0.158 37.920 38.460 -0.636 0.000 0.982 260 Y HN -0.051 nan 8.280 nan 0.000 0.515 261 R N -0.343 120.073 120.500 -0.140 0.000 2.092 261 R HA -0.112 4.228 4.340 -0.000 0.000 0.231 261 R C 2.149 178.300 176.300 -0.247 0.000 1.119 261 R CA 1.207 57.204 56.100 -0.171 0.000 0.970 261 R CB -0.144 30.109 30.300 -0.079 0.000 0.864 261 R HN 0.209 nan 8.270 nan 0.000 0.440 262 R N 0.406 120.727 120.500 -0.298 0.000 2.148 262 R HA 0.019 4.359 4.340 -0.000 0.000 0.227 262 R C 2.019 178.275 176.300 -0.074 0.000 1.103 262 R CA 1.265 57.244 56.100 -0.202 0.000 0.983 262 R CB -0.765 29.431 30.300 -0.174 0.000 0.874 262 R HN 0.233 nan 8.270 nan 0.000 0.451 263 A N 0.965 123.717 122.820 -0.113 0.000 1.898 263 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 263 A C 2.168 179.657 177.584 -0.158 0.000 1.181 263 A CA 1.064 53.046 52.037 -0.091 0.000 0.620 263 A CB -0.212 18.715 19.000 -0.120 0.000 0.819 263 A HN 0.028 nan 8.150 nan 0.000 0.442 264 R N -0.107 120.215 120.500 -0.296 0.000 2.092 264 R HA -0.061 4.278 4.340 -0.000 0.000 0.231 264 R C 1.990 178.184 176.300 -0.176 0.000 1.119 264 R CA 1.607 57.547 56.100 -0.266 0.000 0.970 264 R CB -0.752 29.337 30.300 -0.352 0.000 0.864 264 R HN 0.751 nan 8.270 nan 0.000 0.440 265 E N -0.497 119.580 120.200 -0.205 0.000 2.058 265 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 265 E C 1.033 177.469 176.600 -0.274 0.000 0.997 265 E CA 1.336 57.583 56.400 -0.256 0.000 0.801 265 E CB -0.045 29.436 29.700 -0.366 0.000 0.746 265 E HN 0.458 nan 8.360 nan 0.000 0.450 266 H N -0.339 118.678 119.070 -0.088 0.000 2.533 266 H HA 0.146 4.702 4.556 -0.001 0.000 0.271 266 H C 0.085 175.372 175.328 -0.068 0.000 1.000 266 H CA 0.597 56.601 56.048 -0.073 0.000 1.149 266 H CB -0.193 29.524 29.762 -0.076 0.000 1.375 266 H HN 0.224 nan 8.280 nan 0.000 0.582 267 N N 0.567 119.266 118.700 -0.003 0.000 2.738 267 N HA -0.169 4.571 4.740 -0.000 0.000 0.249 267 N C -0.899 174.605 175.510 -0.011 0.000 1.047 267 N CA 0.106 53.143 53.050 -0.021 0.000 0.707 267 N CB -1.144 37.335 38.487 -0.013 0.000 0.937 267 N HN 0.273 nan 8.380 nan 0.000 0.545 268 L N -0.648 120.567 121.223 -0.014 0.000 2.399 268 L HA 0.404 4.744 4.340 -0.000 0.000 0.265 268 L C 0.672 177.531 176.870 -0.018 0.000 1.089 268 L CA -0.706 54.129 54.840 -0.009 0.000 0.802 268 L CB 0.733 42.793 42.059 0.001 0.000 1.180 268 L HN 0.101 nan 8.230 nan 0.000 0.454 269 D N 0.575 120.973 120.400 -0.002 0.000 2.428 269 D HA 0.220 4.860 4.640 -0.000 0.000 0.221 269 D C -0.418 175.896 176.300 0.023 0.000 1.123 269 D CA -0.319 53.682 54.000 0.002 0.000 0.869 269 D CB 0.741 41.542 40.800 0.003 0.000 1.032 269 D HN 0.539 nan 8.370 nan 0.000 0.506 270 T N 2.203 116.772 114.554 0.025 0.000 3.410 270 T HA 0.333 4.682 4.350 -0.000 0.000 0.328 270 T C -1.914 172.823 174.700 0.062 0.000 1.567 270 T CA -1.351 60.792 62.100 0.073 0.000 1.626 270 T CB 1.341 70.260 68.868 0.083 0.000 0.939 270 T HN 0.144 nan 8.240 nan 0.000 0.656 271 P HA -0.140 nan 4.420 nan 0.000 0.217 271 P C 0.711 177.920 177.300 -0.150 0.000 1.150 271 P CA 1.078 64.088 63.100 -0.151 0.000 0.832 271 P CB 0.003 31.507 31.700 -0.327 0.000 0.787 272 Y N -0.078 120.285 120.300 0.105 0.000 2.163 272 Y HA -0.097 4.452 4.550 -0.001 0.000 0.288 272 Y C 2.642 178.631 175.900 0.148 0.000 1.136 272 Y CA 0.651 58.821 58.100 0.117 0.000 1.147 272 Y CB -1.582 36.938 38.460 0.101 0.000 0.987 272 Y HN -0.151 nan 8.280 nan 0.000 0.509 273 L N 0.531 121.938 121.223 0.306 0.000 2.042 273 L HA -0.211 4.128 4.340 -0.000 0.000 0.210 273 L C 1.538 178.593 176.870 0.309 0.000 1.076 273 L CA 1.978 56.987 54.840 0.282 0.000 0.749 273 L CB -0.848 41.362 42.059 0.253 0.000 0.893 273 L HN 0.078 nan 8.230 nan 0.000 0.432 274 D N -1.028 119.543 120.400 0.286 0.000 2.144 274 D HA -0.184 4.456 4.640 -0.000 0.000 0.199 274 D C 2.247 178.672 176.300 0.208 0.000 0.984 274 D CA 1.831 56.031 54.000 0.332 0.000 0.834 274 D CB -0.384 40.569 40.800 0.254 0.000 0.955 274 D HN 0.556 nan 8.370 nan 0.000 0.465 275 T N -0.866 113.782 114.554 0.156 0.000 2.904 275 T HA -0.081 4.268 4.350 -0.000 0.000 0.267 275 T C 2.006 176.824 174.700 0.196 0.000 1.059 275 T CA 0.467 62.633 62.100 0.110 0.000 1.137 275 T CB -0.197 68.744 68.868 0.121 0.000 0.879 275 T HN -0.070 nan 8.240 nan 0.000 0.467 276 I N 0.258 120.982 120.570 0.257 0.000 2.286 276 I HA 0.053 4.223 4.170 -0.000 0.000 0.245 276 I C 2.158 178.417 176.117 0.235 0.000 1.104 276 I CA 1.016 62.483 61.300 0.279 0.000 1.397 276 I CB -0.622 37.523 38.000 0.242 0.000 1.072 276 I HN 0.370 nan 8.210 nan 0.000 0.417 277 Y N 0.905 121.246 120.300 0.067 0.000 2.200 277 Y HA -0.235 4.315 4.550 -0.000 0.000 0.290 277 Y C 2.647 178.486 175.900 -0.102 0.000 1.137 277 Y CA 1.628 59.705 58.100 -0.039 0.000 1.163 277 Y CB -0.534 37.834 38.460 -0.154 0.000 0.988 277 Y HN 0.103 nan 8.280 nan 0.000 0.518 278 S N 0.673 116.208 115.700 -0.275 0.000 2.368 278 S HA -0.252 4.218 4.470 -0.000 0.000 0.226 278 S C 1.767 176.164 174.600 -0.340 0.000 1.044 278 S CA 1.980 59.938 58.200 -0.402 0.000 1.062 278 S CB -1.033 61.939 63.200 -0.381 0.000 0.931 278 S HN 0.466 nan 8.310 nan 0.000 0.440 279 F N 1.072 120.959 119.950 -0.106 0.000 2.134 279 F HA -0.045 4.482 4.527 -0.000 0.000 0.299 279 F C 2.131 177.893 175.800 -0.063 0.000 1.097 279 F CA 0.531 58.495 58.000 -0.059 0.000 1.264 279 F CB -0.780 38.210 39.000 -0.017 0.000 1.001 279 F HN 0.123 nan 8.300 nan 0.000 0.479 280 L N -0.056 121.220 121.223 0.089 0.000 2.017 280 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 280 L C 2.537 179.390 176.870 -0.028 0.000 1.073 280 L CA 1.525 56.389 54.840 0.040 0.000 0.745 280 L CB -1.322 40.764 42.059 0.045 0.000 0.894 280 L HN 0.043 nan 8.230 nan 0.000 0.432 281 R N 0.225 120.550 120.500 -0.292 0.000 2.083 281 R HA -0.155 4.185 4.340 -0.000 0.000 0.237 281 R C 2.185 178.397 176.300 -0.147 0.000 1.137 281 R CA 1.907 57.800 56.100 -0.345 0.000 0.951 281 R CB -0.728 29.131 30.300 -0.735 0.000 0.851 281 R HN 0.315 nan 8.270 nan 0.000 0.434 282 A N -0.663 122.092 122.820 -0.109 0.000 1.933 282 A HA -0.194 4.125 4.320 -0.000 0.000 0.218 282 A C 2.199 179.794 177.584 0.019 0.000 1.175 282 A CA 1.519 53.532 52.037 -0.041 0.000 0.628 282 A CB -1.008 17.985 19.000 -0.012 0.000 0.814 282 A HN 0.649 nan 8.150 nan 0.000 0.444 283 Y N 0.005 120.291 120.300 -0.024 0.000 2.224 283 Y HA -0.230 4.319 4.550 -0.001 0.000 0.289 283 Y C 2.536 178.412 175.900 -0.039 0.000 1.146 283 Y CA 2.236 60.325 58.100 -0.018 0.000 1.182 283 Y CB -0.088 38.368 38.460 -0.007 0.000 0.983 283 Y HN 0.282 nan 8.280 nan 0.000 0.524 284 Q N 0.087 119.911 119.800 0.040 0.000 2.083 284 Q HA -0.205 4.135 4.340 -0.000 0.000 0.198 284 Q C 2.247 178.167 176.000 -0.132 0.000 0.969 284 Q CA 1.607 57.385 55.803 -0.041 0.000 0.838 284 Q CB -0.279 28.479 28.738 0.033 0.000 0.900 284 Q HN 0.527 nan 8.270 nan 0.000 0.436 285 Q N 0.692 120.429 119.800 -0.106 0.000 2.096 285 Q HA -0.151 4.189 4.340 -0.000 0.000 0.204 285 Q C 1.708 177.631 176.000 -0.128 0.000 0.982 285 Q CA 1.639 57.384 55.803 -0.097 0.000 0.850 285 Q CB -0.292 28.400 28.738 -0.077 0.000 0.901 285 Q HN 0.281 nan 8.270 nan 0.000 0.422 286 N N 0.038 118.632 118.700 -0.177 0.000 2.142 286 N HA -0.127 4.613 4.740 -0.000 0.000 0.186 286 N C 0.527 175.892 175.510 -0.242 0.000 1.023 286 N CA 0.737 53.670 53.050 -0.194 0.000 0.852 286 N CB 0.017 38.376 38.487 -0.213 0.000 0.998 286 N HN 0.148 nan 8.380 nan 0.000 0.424 287 E N 0.000 119.972 120.200 -0.379 0.000 2.725 287 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 287 E CA 0.000 56.201 56.400 -0.332 0.000 0.976 287 E CB 0.000 29.406 29.700 -0.490 0.000 0.812 287 E HN 0.000 nan 8.360 nan 0.000 0.440