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 2yzb_1_D DATA FIRST_RESID 11 DATA SEQUENCE TKVVLGQNQY GKAEVRLVKV TRNTARHEIQ DLNVTSQLRG DFEAAHTAGD DATA SEQUENCE NAHVVATDTQ KNTVYAFARD GFATTEEFLL RLGKHFTEGF DWVTGGRWAA DATA SEQUENCE QQFFWDRIND HDHAFSRNKS EVRTAVLEIS GSEQAIVAGI EGLTVLKSTG DATA SEQUENCE SEFHGFPRDK YTTLQETTDR ILATDVSARW RYNTVEVDFD AVYASVRGLL DATA SEQUENCE LKAFAETHSL ALQQTMYEMG RAVIETHPEI DEIKMSLPNK HHFLVDLQPF DATA SEQUENCE GQDNPNEVFY AADRPYGLIE ATIQREGSRA DHPIWSN 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 11 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.697 174.700 -0.004 0.000 1.109 11 T CA 0.000 62.098 62.100 -0.004 0.000 1.349 11 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 12 K N 1.977 122.374 120.400 -0.004 0.000 2.281 12 K HA 0.795 5.115 4.320 -0.000 0.000 0.272 12 K C -0.347 176.249 176.600 -0.006 0.000 1.048 12 K CA -0.479 55.805 56.287 -0.005 0.000 0.898 12 K CB 0.885 33.382 32.500 -0.005 0.000 1.128 12 K HN 0.601 nan 8.250 nan 0.000 0.460 13 V N 2.355 122.265 119.914 -0.006 0.000 2.481 13 V HA 0.585 4.705 4.120 -0.000 0.000 0.286 13 V C -0.163 175.925 176.094 -0.010 0.000 1.042 13 V CA -0.788 61.508 62.300 -0.007 0.000 0.928 13 V CB 1.632 33.452 31.823 -0.006 0.000 0.986 13 V HN 0.616 nan 8.190 nan 0.000 0.462 14 V N 5.027 124.932 119.914 -0.014 0.000 2.789 14 V HA 0.437 4.557 4.120 -0.000 0.000 0.311 14 V C -0.547 175.529 176.094 -0.031 0.000 1.073 14 V CA -0.799 61.490 62.300 -0.019 0.000 0.921 14 V CB 2.038 33.851 31.823 -0.018 0.000 1.009 14 V HN 0.703 nan 8.190 nan 0.000 0.426 15 L N 4.098 125.295 121.223 -0.044 0.000 2.313 15 L HA 0.749 5.089 4.340 -0.000 0.000 0.282 15 L C 0.640 177.465 176.870 -0.075 0.000 1.092 15 L CA 0.938 55.729 54.840 -0.082 0.000 0.831 15 L CB 0.626 42.608 42.059 -0.127 0.000 1.159 15 L HN 0.747 nan 8.230 nan 0.000 0.442 16 G N 3.686 112.443 108.800 -0.071 0.000 2.882 16 G HA2 0.245 4.205 3.960 -0.000 0.000 0.164 16 G HA3 0.245 4.205 3.960 -0.000 0.000 0.164 16 G C -0.642 174.225 174.900 -0.055 0.000 1.429 16 G CA -0.653 44.417 45.100 -0.050 0.000 1.059 16 G HN 0.665 nan 8.290 nan 0.000 0.581 17 Q N 0.318 120.097 119.800 -0.034 0.000 2.349 17 Q HA 0.305 4.645 4.340 -0.000 0.000 0.287 17 Q C -0.433 175.552 176.000 -0.026 0.000 1.044 17 Q CA 0.749 56.539 55.803 -0.022 0.000 0.918 17 Q CB 0.375 29.104 28.738 -0.016 0.000 1.242 17 Q HN 0.675 nan 8.270 nan 0.000 0.405 18 N N -0.058 118.646 118.700 0.007 0.000 2.745 18 N HA 0.371 5.111 4.740 -0.000 0.000 0.256 18 N C -1.915 173.662 175.510 0.110 0.000 1.268 18 N CA -0.965 52.106 53.050 0.035 0.000 0.887 18 N CB 1.429 39.892 38.487 -0.040 0.000 1.575 18 N HN 0.599 nan 8.380 nan 0.000 0.496 19 Q N -0.759 119.105 119.800 0.107 0.000 2.578 19 Q HA 0.549 4.889 4.340 -0.000 0.000 0.284 19 Q C -1.896 174.155 176.000 0.085 0.000 0.960 19 Q CA -1.100 54.752 55.803 0.081 0.000 0.809 19 Q CB 1.946 30.651 28.738 -0.054 0.000 1.462 19 Q HN 0.827 nan 8.270 nan 0.000 0.392 20 Y N -1.499 118.662 120.300 -0.232 0.000 2.624 20 Y HA 0.882 5.432 4.550 -0.000 0.000 0.334 20 Y C -0.732 174.992 175.900 -0.295 0.000 1.155 20 Y CA -0.013 57.935 58.100 -0.253 0.000 1.046 20 Y CB 1.360 39.643 38.460 -0.295 0.000 1.316 20 Y HN 1.127 nan 8.280 nan 0.000 0.457 21 G N 1.624 110.139 108.800 -0.475 0.000 2.335 21 G HA2 0.396 4.356 3.960 -0.000 0.000 0.291 21 G HA3 0.396 4.356 3.960 -0.000 0.000 0.291 21 G C -2.189 172.556 174.900 -0.259 0.000 1.261 21 G CA -1.191 43.584 45.100 -0.541 0.000 0.871 21 G HN 0.623 nan 8.290 nan 0.000 0.491 22 K N 0.339 120.605 120.400 -0.224 0.000 2.213 22 K HA 0.783 5.103 4.320 -0.000 0.000 0.270 22 K C 0.041 176.577 176.600 -0.107 0.000 1.002 22 K CA 0.195 56.411 56.287 -0.119 0.000 0.868 22 K CB 1.166 33.622 32.500 -0.074 0.000 1.093 22 K HN 0.989 nan 8.250 nan 0.000 0.454 23 A N 3.529 126.304 122.820 -0.075 0.000 2.325 23 A HA 0.439 4.759 4.320 -0.000 0.000 0.333 23 A C -0.796 176.772 177.584 -0.026 0.000 1.155 23 A CA -0.417 51.583 52.037 -0.062 0.000 0.814 23 A CB 0.201 19.165 19.000 -0.061 0.000 1.206 23 A HN 0.930 nan 8.150 nan 0.000 0.482 24 E N -0.220 119.969 120.200 -0.018 0.000 2.230 24 E HA -0.131 4.219 4.350 -0.000 0.000 0.206 24 E C -0.812 175.806 176.600 0.031 0.000 1.309 24 E CA 0.429 56.838 56.400 0.014 0.000 0.697 24 E CB -1.606 28.110 29.700 0.027 0.000 1.146 24 E HN 0.386 nan 8.360 nan 0.000 0.363 25 V N 2.148 122.067 119.914 0.009 0.000 2.389 25 V HA 0.098 4.218 4.120 -0.000 0.000 0.264 25 V C 0.902 177.013 176.094 0.029 0.000 1.049 25 V CA -0.134 62.174 62.300 0.014 0.000 0.932 25 V CB 0.856 32.625 31.823 -0.090 0.000 1.011 25 V HN 0.192 nan 8.190 nan 0.000 0.475 26 R N 5.297 125.870 120.500 0.121 0.000 2.248 26 R HA 0.408 4.748 4.340 -0.000 0.000 0.328 26 R C -0.628 175.791 176.300 0.197 0.000 1.067 26 R CA -0.200 55.992 56.100 0.154 0.000 0.924 26 R CB 0.917 31.314 30.300 0.162 0.000 1.013 26 R HN 0.559 nan 8.270 nan 0.000 0.454 27 L N 3.611 124.907 121.223 0.122 0.000 2.362 27 L HA 0.490 4.830 4.340 -0.000 0.000 0.275 27 L C -1.119 175.817 176.870 0.110 0.000 0.998 27 L CA -0.861 54.058 54.840 0.132 0.000 0.820 27 L CB 2.158 44.175 42.059 -0.070 0.000 1.270 27 L HN 0.225 nan 8.230 nan 0.000 0.415 28 V N 4.613 124.595 119.914 0.112 0.000 2.443 28 V HA 0.349 4.469 4.120 -0.000 0.000 0.293 28 V C -0.473 175.620 176.094 -0.002 0.000 1.021 28 V CA -0.723 61.597 62.300 0.034 0.000 0.848 28 V CB 1.819 33.640 31.823 -0.003 0.000 0.998 28 V HN 0.643 nan 8.190 nan 0.000 0.424 29 K N 4.795 125.170 120.400 -0.043 0.000 2.293 29 K HA 0.629 4.949 4.320 -0.000 0.000 0.267 29 K C -1.108 175.389 176.600 -0.171 0.000 1.010 29 K CA -0.286 55.951 56.287 -0.085 0.000 0.875 29 K CB 1.537 33.977 32.500 -0.100 0.000 1.106 29 K HN 0.389 nan 8.250 nan 0.000 0.450 30 V N 4.040 123.858 119.914 -0.159 0.000 2.481 30 V HA 0.384 4.504 4.120 -0.000 0.000 0.286 30 V C -0.247 175.724 176.094 -0.205 0.000 1.042 30 V CA -0.654 61.532 62.300 -0.190 0.000 0.928 30 V CB 1.763 33.491 31.823 -0.159 0.000 0.986 30 V HN 0.844 nan 8.190 nan 0.000 0.462 31 T N 5.920 120.348 114.554 -0.209 0.000 2.770 31 T HA 0.405 4.755 4.350 -0.000 0.000 0.297 31 T C 0.352 174.905 174.700 -0.245 0.000 0.997 31 T CA -0.532 61.450 62.100 -0.196 0.000 0.949 31 T CB 0.178 68.951 68.868 -0.158 0.000 0.941 31 T HN 0.790 nan 8.240 nan 0.000 0.457 32 R N 2.381 122.700 120.500 -0.302 0.000 2.772 32 R HA 0.323 4.662 4.340 -0.000 0.000 0.358 32 R C 0.127 176.324 176.300 -0.172 0.000 1.143 32 R CA -0.519 55.331 56.100 -0.416 0.000 1.153 32 R CB -0.550 29.232 30.300 -0.864 0.000 1.329 32 R HN 0.409 nan 8.270 nan 0.000 0.615 33 N N 0.908 119.550 118.700 -0.096 0.000 2.142 33 N HA -0.135 4.604 4.740 -0.000 0.000 0.186 33 N C 0.672 176.175 175.510 -0.011 0.000 1.023 33 N CA 1.813 54.834 53.050 -0.049 0.000 0.852 33 N CB 0.159 38.623 38.487 -0.038 0.000 0.998 33 N HN 0.523 nan 8.380 nan 0.000 0.424 34 T N -3.336 111.229 114.554 0.019 0.000 2.804 34 T HA 0.649 4.999 4.350 -0.000 0.000 0.272 34 T C 1.042 175.827 174.700 0.141 0.000 0.986 34 T CA -0.498 61.638 62.100 0.060 0.000 0.999 34 T CB 1.329 70.228 68.868 0.052 0.000 1.307 34 T HN -0.031 nan 8.240 nan 0.000 0.586 35 A N -0.125 122.776 122.820 0.136 0.000 2.067 35 A HA 0.156 4.476 4.320 -0.000 0.000 0.219 35 A C 1.647 179.369 177.584 0.230 0.000 1.158 35 A CA 0.751 52.893 52.037 0.175 0.000 0.661 35 A CB -0.680 18.373 19.000 0.088 0.000 0.801 35 A HN 0.621 nan 8.150 nan 0.000 0.452 36 R N 1.579 122.197 120.500 0.196 0.000 2.608 36 R HA 0.169 4.508 4.340 -0.000 0.000 0.277 36 R C -0.601 175.880 176.300 0.301 0.000 1.341 36 R CA -0.126 56.089 56.100 0.193 0.000 1.199 36 R CB -1.254 29.115 30.300 0.115 0.000 1.156 36 R HN 0.633 nan 8.270 nan 0.000 0.558 37 H N 1.794 120.972 119.070 0.181 0.000 2.790 37 H HA 0.093 4.649 4.556 -0.000 0.000 0.358 37 H C -0.054 175.407 175.328 0.223 0.000 1.103 37 H CA -0.100 56.065 56.048 0.196 0.000 1.426 37 H CB 1.017 30.946 29.762 0.278 0.000 1.424 37 H HN 0.408 nan 8.280 nan 0.000 0.599 38 E N 2.311 122.600 120.200 0.149 0.000 2.244 38 E HA 0.374 4.724 4.350 -0.000 0.000 0.266 38 E C -0.411 176.073 176.600 -0.192 0.000 0.914 38 E CA -0.812 55.596 56.400 0.012 0.000 0.794 38 E CB 2.662 32.345 29.700 -0.028 0.000 1.210 38 E HN 0.349 nan 8.360 nan 0.000 0.414 39 I N 1.602 121.973 120.570 -0.331 0.000 2.498 39 I HA 0.294 4.464 4.170 -0.000 0.000 0.290 39 I C -0.314 175.654 176.117 -0.248 0.000 1.032 39 I CA -0.565 60.465 61.300 -0.449 0.000 1.073 39 I CB 1.688 39.141 38.000 -0.913 0.000 1.251 39 I HN 0.339 nan 8.210 nan 0.000 0.426 40 Q N 3.722 123.401 119.800 -0.200 0.000 2.321 40 Q HA 0.412 4.752 4.340 -0.000 0.000 0.270 40 Q C -1.347 174.642 176.000 -0.020 0.000 1.032 40 Q CA -0.690 55.060 55.803 -0.087 0.000 0.784 40 Q CB 2.986 31.640 28.738 -0.140 0.000 1.264 40 Q HN 0.395 nan 8.270 nan 0.000 0.448 41 D N 3.586 124.026 120.400 0.068 0.000 2.505 41 D HA 0.468 5.108 4.640 -0.000 0.000 0.250 41 D C -1.391 174.950 176.300 0.068 0.000 1.164 41 D CA -0.231 53.880 54.000 0.185 0.000 0.870 41 D CB 0.903 42.016 40.800 0.522 0.000 1.160 41 D HN 0.453 nan 8.370 nan 0.000 0.549 42 L N 2.806 124.041 121.223 0.021 0.000 2.333 42 L HA 0.533 4.873 4.340 -0.000 0.000 0.263 42 L C 0.143 176.994 176.870 -0.032 0.000 1.014 42 L CA -0.971 53.782 54.840 -0.145 0.000 0.820 42 L CB 2.378 44.325 42.059 -0.187 0.000 1.352 42 L HN 0.286 nan 8.230 nan 0.000 0.421 43 N N 0.838 119.458 118.700 -0.133 0.000 2.626 43 N HA 0.434 5.174 4.740 -0.000 0.000 0.249 43 N C -1.591 173.883 175.510 -0.060 0.000 1.021 43 N CA -0.337 52.717 53.050 0.006 0.000 0.886 43 N CB 1.512 40.056 38.487 0.095 0.000 1.149 43 N HN 0.229 nan 8.380 nan 0.000 0.517 44 V N 2.240 122.131 119.914 -0.038 0.000 2.472 44 V HA 0.450 4.570 4.120 -0.000 0.000 0.290 44 V C 0.249 176.323 176.094 -0.034 0.000 1.037 44 V CA -0.239 62.043 62.300 -0.030 0.000 0.908 44 V CB 1.589 33.419 31.823 0.010 0.000 0.985 44 V HN 0.520 nan 8.190 nan 0.000 0.454 45 T N 3.145 117.673 114.554 -0.043 0.000 2.841 45 T HA 0.458 4.807 4.350 -0.000 0.000 0.285 45 T C -0.418 174.217 174.700 -0.108 0.000 0.991 45 T CA -0.399 61.651 62.100 -0.082 0.000 0.966 45 T CB 1.493 70.300 68.868 -0.101 0.000 0.962 45 T HN 0.719 nan 8.240 nan 0.000 0.438 46 S N 3.571 119.174 115.700 -0.162 0.000 2.519 46 S HA 0.584 5.054 4.470 -0.000 0.000 0.309 46 S C -1.201 173.087 174.600 -0.519 0.000 1.100 46 S CA -0.614 57.423 58.200 -0.272 0.000 1.059 46 S CB 0.816 64.002 63.200 -0.024 0.000 1.008 46 S HN 0.670 nan 8.310 nan 0.000 0.478 47 Q N 3.532 122.845 119.800 -0.813 0.000 2.331 47 Q HA 0.528 4.868 4.340 -0.000 0.000 0.272 47 Q C -1.236 174.271 176.000 -0.822 0.000 1.062 47 Q CA -0.711 54.653 55.803 -0.732 0.000 0.806 47 Q CB 2.226 30.655 28.738 -0.513 0.000 1.312 47 Q HN 0.662 nan 8.270 nan 0.000 0.431 48 L N 1.495 122.313 121.223 -0.675 0.000 2.344 48 L HA 0.690 5.030 4.340 -0.000 0.000 0.272 48 L C -0.177 176.729 176.870 0.059 0.000 1.035 48 L CA -0.903 53.745 54.840 -0.320 0.000 0.807 48 L CB 1.263 43.192 42.059 -0.216 0.000 1.237 48 L HN 0.420 nan 8.230 nan 0.000 0.442 49 R N 0.266 120.889 120.500 0.205 0.000 2.744 49 R HA 0.846 5.186 4.340 -0.000 0.000 0.279 49 R C -0.299 176.132 176.300 0.217 0.000 0.977 49 R CA -0.499 55.777 56.100 0.294 0.000 0.906 49 R CB 2.310 32.658 30.300 0.079 0.000 1.197 49 R HN 0.897 nan 8.270 nan 0.000 0.463 50 G N 0.754 109.568 108.800 0.023 0.000 2.441 50 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.222 50 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.222 50 G C -1.761 172.855 174.900 -0.473 0.000 1.254 50 G CA -0.703 44.235 45.100 -0.269 0.000 0.959 50 G HN 0.519 nan 8.290 nan 0.000 0.474 51 D N 0.410 120.488 120.400 -0.536 0.000 2.468 51 D HA 0.556 5.196 4.640 -0.000 0.000 0.218 51 D C -0.220 175.844 176.300 -0.394 0.000 1.155 51 D CA -0.467 53.339 54.000 -0.324 0.000 0.924 51 D CB -0.440 40.303 40.800 -0.094 0.000 1.029 51 D HN 0.226 nan 8.370 nan 0.000 0.515 52 F N 1.995 122.046 119.950 0.168 0.000 2.855 52 F HA 0.205 4.732 4.527 -0.000 0.000 0.317 52 F C 1.729 177.630 175.800 0.168 0.000 1.169 52 F CA -0.645 57.454 58.000 0.165 0.000 1.299 52 F CB 0.603 39.714 39.000 0.185 0.000 0.962 52 F HN 0.253 nan 8.300 nan 0.000 0.506 53 E N 1.973 122.276 120.200 0.172 0.000 2.023 53 E HA -0.215 4.135 4.350 -0.000 0.000 0.196 53 E C 2.335 178.992 176.600 0.095 0.000 1.003 53 E CA 1.958 58.417 56.400 0.098 0.000 0.809 53 E CB -0.147 29.573 29.700 0.034 0.000 0.755 53 E HN 0.310 nan 8.360 nan 0.000 0.449 54 A N 0.671 123.506 122.820 0.025 0.000 1.972 54 A HA -0.061 4.259 4.320 -0.000 0.000 0.219 54 A C 2.417 179.980 177.584 -0.036 0.000 1.169 54 A CA 2.112 54.127 52.037 -0.038 0.000 0.635 54 A CB -1.018 17.902 19.000 -0.133 0.000 0.810 54 A HN 0.412 nan 8.150 nan 0.000 0.446 55 A N -0.713 122.100 122.820 -0.011 0.000 1.902 55 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 55 A C 1.975 179.475 177.584 -0.140 0.000 1.181 55 A CA 2.019 53.996 52.037 -0.101 0.000 0.623 55 A CB -0.773 18.146 19.000 -0.134 0.000 0.818 55 A HN 0.670 nan 8.150 nan 0.000 0.443 56 H N -0.593 118.445 119.070 -0.052 0.000 2.343 56 H HA -0.026 4.530 4.556 -0.000 0.000 0.303 56 H C 2.611 177.914 175.328 -0.043 0.000 1.068 56 H CA 2.103 58.122 56.048 -0.049 0.000 1.359 56 H CB -0.289 29.459 29.762 -0.023 0.000 1.402 56 H HN 0.639 nan 8.280 nan 0.000 0.515 57 T N -2.722 111.889 114.554 0.095 0.000 3.014 57 T HA 0.195 4.545 4.350 -0.000 0.000 0.263 57 T C 1.785 176.483 174.700 -0.004 0.000 1.078 57 T CA 0.776 62.896 62.100 0.034 0.000 1.135 57 T CB 0.091 68.972 68.868 0.023 0.000 0.895 57 T HN 0.313 nan 8.240 nan 0.000 0.480 58 A N -0.115 122.690 122.820 -0.024 0.000 2.498 58 A HA 0.704 5.024 4.320 -0.000 0.000 0.238 58 A C 1.751 179.298 177.584 -0.063 0.000 1.225 58 A CA 0.467 52.477 52.037 -0.044 0.000 0.978 58 A CB -0.153 18.817 19.000 -0.050 0.000 1.142 58 A HN 1.293 nan 8.150 nan 0.000 0.552 59 G N 0.441 109.193 108.800 -0.080 0.000 2.143 59 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.248 59 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.248 59 G C -0.167 174.668 174.900 -0.109 0.000 0.991 59 G CA 0.373 45.413 45.100 -0.101 0.000 0.689 59 G HN 0.638 nan 8.290 nan 0.000 0.522 60 D N 0.365 120.695 120.400 -0.117 0.000 2.336 60 D HA 0.283 4.923 4.640 -0.000 0.000 0.249 60 D C 1.112 177.312 176.300 -0.167 0.000 1.213 60 D CA -0.609 53.307 54.000 -0.140 0.000 0.870 60 D CB 0.099 40.802 40.800 -0.161 0.000 1.076 60 D HN 0.112 nan 8.370 nan 0.000 0.483 61 N N 3.023 121.636 118.700 -0.146 0.000 2.314 61 N HA 0.038 4.778 4.740 -0.000 0.000 0.200 61 N C 1.298 176.729 175.510 -0.131 0.000 1.135 61 N CA 0.086 53.052 53.050 -0.139 0.000 0.835 61 N CB 0.567 38.989 38.487 -0.109 0.000 0.989 61 N HN 0.501 nan 8.380 nan 0.000 0.478 62 A N 0.402 123.100 122.820 -0.203 0.000 1.986 62 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 62 A C 1.414 178.839 177.584 -0.264 0.000 1.171 62 A CA 1.399 53.300 52.037 -0.227 0.000 0.640 62 A CB -0.418 18.387 19.000 -0.325 0.000 0.811 62 A HN 0.276 nan 8.150 nan 0.000 0.451 63 H N -1.451 117.349 119.070 -0.449 0.000 2.553 63 H HA 0.239 4.795 4.556 -0.000 0.000 0.265 63 H C 0.037 175.446 175.328 0.135 0.000 0.964 63 H CA -0.161 55.460 56.048 -0.712 0.000 1.156 63 H CB -0.182 29.087 29.762 -0.822 0.000 1.411 63 H HN 0.174 nan 8.280 nan 0.000 0.558 64 V N 2.664 122.662 119.914 0.140 0.000 2.326 64 V HA 0.030 4.150 4.120 -0.000 0.000 0.249 64 V C 0.449 176.631 176.094 0.146 0.000 1.114 64 V CA -0.415 61.921 62.300 0.060 0.000 1.028 64 V CB 0.289 31.997 31.823 -0.192 0.000 1.170 64 V HN -0.053 nan 8.190 nan 0.000 0.494 65 V N 5.366 125.414 119.914 0.224 0.000 2.425 65 V HA 0.221 4.341 4.120 -0.000 0.000 0.276 65 V C 1.198 177.363 176.094 0.118 0.000 1.017 65 V CA -0.018 62.316 62.300 0.057 0.000 1.062 65 V CB 0.487 32.170 31.823 -0.235 0.000 0.997 65 V HN 0.938 nan 8.190 nan 0.000 0.476 66 A N 4.616 127.496 122.820 0.099 0.000 2.561 66 A HA 0.182 4.502 4.320 -0.000 0.000 0.234 66 A C 1.755 179.371 177.584 0.053 0.000 1.055 66 A CA 0.545 52.634 52.037 0.086 0.000 0.756 66 A CB 0.056 19.095 19.000 0.065 0.000 0.986 66 A HN 1.153 nan 8.150 nan 0.000 0.505 67 T N -0.406 114.176 114.554 0.047 0.000 2.849 67 T HA -0.212 4.138 4.350 -0.000 0.000 0.270 67 T C 1.220 175.919 174.700 -0.001 0.000 1.066 67 T CA 2.007 64.090 62.100 -0.028 0.000 1.130 67 T CB -0.405 68.452 68.868 -0.018 0.000 0.864 67 T HN 0.726 nan 8.240 nan 0.000 0.481 68 D N 0.976 121.394 120.400 0.031 0.000 2.144 68 D HA -0.070 4.570 4.640 -0.000 0.000 0.200 68 D C 2.170 178.514 176.300 0.075 0.000 0.978 68 D CA 1.399 55.430 54.000 0.051 0.000 0.833 68 D CB -0.381 40.448 40.800 0.049 0.000 0.961 68 D HN 0.415 nan 8.370 nan 0.000 0.470 69 T N -0.297 114.307 114.554 0.085 0.000 2.777 69 T HA -0.122 4.228 4.350 -0.000 0.000 0.266 69 T C 1.864 176.658 174.700 0.157 0.000 1.040 69 T CA 0.928 63.105 62.100 0.129 0.000 1.141 69 T CB -0.196 68.770 68.868 0.164 0.000 0.868 69 T HN 0.259 nan 8.240 nan 0.000 0.444 70 Q N 0.707 120.575 119.800 0.112 0.000 2.096 70 Q HA -0.125 4.215 4.340 -0.000 0.000 0.204 70 Q C 2.418 178.474 176.000 0.094 0.000 0.982 70 Q CA 1.218 57.097 55.803 0.127 0.000 0.850 70 Q CB -0.167 28.464 28.738 -0.178 0.000 0.901 70 Q HN 0.425 nan 8.270 nan 0.000 0.422 71 K N 0.730 121.163 120.400 0.056 0.000 2.026 71 K HA -0.186 4.134 4.320 -0.000 0.000 0.208 71 K C 1.590 178.273 176.600 0.140 0.000 1.048 71 K CA 1.458 57.788 56.287 0.072 0.000 0.929 71 K CB 0.021 32.590 32.500 0.115 0.000 0.713 71 K HN 0.138 nan 8.250 nan 0.000 0.439 72 N N 0.417 119.212 118.700 0.157 0.000 2.149 72 N HA -0.117 4.623 4.740 -0.000 0.000 0.188 72 N C 1.691 177.254 175.510 0.089 0.000 1.019 72 N CA 1.805 54.960 53.050 0.175 0.000 0.857 72 N CB -0.778 37.781 38.487 0.120 0.000 0.997 72 N HN 0.266 nan 8.380 nan 0.000 0.426 73 T N 0.903 115.445 114.554 -0.020 0.000 2.788 73 T HA -0.056 4.294 4.350 -0.000 0.000 0.268 73 T C 2.169 176.635 174.700 -0.390 0.000 1.044 73 T CA 0.799 62.710 62.100 -0.315 0.000 1.139 73 T CB -0.356 68.274 68.868 -0.397 0.000 0.867 73 T HN -0.020 nan 8.240 nan 0.000 0.454 74 V N 0.359 120.158 119.914 -0.193 0.000 2.255 74 V HA -0.202 3.918 4.120 -0.000 0.000 0.247 74 V C 2.157 178.258 176.094 0.011 0.000 1.051 74 V CA 1.681 63.903 62.300 -0.130 0.000 1.018 74 V CB -0.764 30.935 31.823 -0.206 0.000 0.641 74 V HN 0.478 nan 8.190 nan 0.000 0.445 75 Y N 0.485 120.849 120.300 0.107 0.000 2.242 75 Y HA -0.079 4.471 4.550 -0.000 0.000 0.291 75 Y C 2.501 178.482 175.900 0.135 0.000 1.137 75 Y CA 1.119 59.287 58.100 0.114 0.000 1.181 75 Y CB -1.037 37.463 38.460 0.067 0.000 0.989 75 Y HN 0.182 nan 8.280 nan 0.000 0.527 76 A N -0.286 122.681 122.820 0.246 0.000 1.902 76 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 76 A C 2.147 179.946 177.584 0.358 0.000 1.181 76 A CA 1.428 53.601 52.037 0.228 0.000 0.623 76 A CB -1.308 17.780 19.000 0.147 0.000 0.818 76 A HN 0.525 nan 8.150 nan 0.000 0.443 77 F N -0.272 119.718 119.950 0.067 0.000 2.259 77 F HA -0.084 4.443 4.527 -0.000 0.000 0.298 77 F C 2.775 178.752 175.800 0.296 0.000 1.088 77 F CA 0.218 58.276 58.000 0.096 0.000 1.358 77 F CB -0.008 38.965 39.000 -0.046 0.000 1.040 77 F HN 0.324 nan 8.300 nan 0.000 0.505 78 A N 0.456 123.592 122.820 0.527 0.000 2.019 78 A HA -0.251 4.069 4.320 -0.000 0.000 0.219 78 A C 1.981 179.723 177.584 0.263 0.000 1.164 78 A CA 1.581 53.836 52.037 0.363 0.000 0.644 78 A CB -0.647 18.468 19.000 0.191 0.000 0.805 78 A HN 0.265 nan 8.150 nan 0.000 0.449 79 R N 0.895 121.522 120.500 0.211 0.000 2.117 79 R HA -0.150 4.190 4.340 -0.000 0.000 0.243 79 R C 0.907 177.253 176.300 0.076 0.000 1.143 79 R CA 2.128 58.298 56.100 0.117 0.000 0.968 79 R CB -0.619 29.743 30.300 0.104 0.000 0.863 79 R HN 0.486 nan 8.270 nan 0.000 0.444 80 D N -0.233 120.225 120.400 0.097 0.000 2.363 80 D HA 0.118 4.758 4.640 -0.000 0.000 0.220 80 D C 0.776 177.104 176.300 0.047 0.000 0.994 80 D CA 1.229 55.256 54.000 0.045 0.000 0.890 80 D CB -0.048 40.754 40.800 0.004 0.000 0.906 80 D HN 0.469 nan 8.370 nan 0.000 0.530 81 G N 1.019 109.872 108.800 0.088 0.000 2.796 81 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.571 81 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.571 81 G C -0.609 174.376 174.900 0.142 0.000 1.370 81 G CA -0.433 44.630 45.100 -0.063 0.000 0.856 81 G HN 0.278 nan 8.290 nan 0.000 0.538 82 F N -3.977 115.956 119.950 -0.029 0.000 2.704 82 F HA 0.770 5.297 4.527 -0.000 0.000 0.312 82 F C 0.649 176.444 175.800 -0.008 0.000 1.108 82 F CA -0.209 57.795 58.000 0.007 0.000 1.005 82 F CB 0.478 39.516 39.000 0.063 0.000 1.277 82 F HN 1.412 nan 8.300 nan 0.000 0.445 83 A N 1.007 123.909 122.820 0.136 0.000 1.872 83 A HA 0.333 4.653 4.320 -0.000 0.000 0.214 83 A C 1.018 178.690 177.584 0.145 0.000 1.187 83 A CA 1.872 53.957 52.037 0.079 0.000 0.614 83 A CB -0.692 18.363 19.000 0.092 0.000 0.826 83 A HN 1.217 nan 8.150 nan 0.000 0.442 84 T N -6.130 108.570 114.554 0.243 0.000 2.901 84 T HA 0.461 4.811 4.350 -0.000 0.000 0.293 84 T C 0.683 175.507 174.700 0.206 0.000 1.084 84 T CA 0.260 62.487 62.100 0.211 0.000 1.008 84 T CB 1.273 70.255 68.868 0.190 0.000 1.170 84 T HN -0.023 nan 8.240 nan 0.000 0.509 85 T N 0.991 115.585 114.554 0.067 0.000 2.746 85 T HA -0.073 4.277 4.350 -0.000 0.000 0.267 85 T C 1.645 176.271 174.700 -0.124 0.000 1.039 85 T CA 1.951 64.020 62.100 -0.051 0.000 1.142 85 T CB -0.435 68.356 68.868 -0.129 0.000 0.866 85 T HN 0.774 nan 8.240 nan 0.000 0.444 86 E N 0.959 120.992 120.200 -0.279 0.000 2.085 86 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 86 E C 2.160 178.577 176.600 -0.305 0.000 0.994 86 E CA 1.062 57.156 56.400 -0.510 0.000 0.801 86 E CB -0.156 28.677 29.700 -1.445 0.000 0.743 86 E HN 0.595 nan 8.360 nan 0.000 0.453 87 E N -0.422 119.702 120.200 -0.127 0.000 2.077 87 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 87 E C 1.796 178.395 176.600 -0.001 0.000 0.989 87 E CA 0.883 57.289 56.400 0.010 0.000 0.800 87 E CB -0.160 29.621 29.700 0.135 0.000 0.746 87 E HN 0.264 nan 8.360 nan 0.000 0.452 88 F N 1.391 121.225 119.950 -0.193 0.000 2.102 88 F HA -0.165 4.361 4.527 -0.000 0.000 0.298 88 F C 1.927 177.576 175.800 -0.252 0.000 1.105 88 F CA 1.400 59.200 58.000 -0.332 0.000 1.239 88 F CB -0.307 38.209 39.000 -0.807 0.000 0.991 88 F HN 0.010 nan 8.300 nan 0.000 0.474 89 L N -0.452 120.618 121.223 -0.254 0.000 2.083 89 L HA -0.243 4.097 4.340 -0.000 0.000 0.209 89 L C 2.531 179.202 176.870 -0.332 0.000 1.083 89 L CA 1.092 55.756 54.840 -0.294 0.000 0.752 89 L CB -0.831 41.151 42.059 -0.128 0.000 0.899 89 L HN 0.215 nan 8.230 nan 0.000 0.433 90 L N -0.492 120.585 121.223 -0.242 0.000 2.083 90 L HA -0.234 4.106 4.340 -0.000 0.000 0.209 90 L C 2.876 179.587 176.870 -0.265 0.000 1.083 90 L CA 1.226 55.939 54.840 -0.212 0.000 0.752 90 L CB -0.465 41.525 42.059 -0.115 0.000 0.899 90 L HN 0.259 nan 8.230 nan 0.000 0.433 91 R N 0.384 120.728 120.500 -0.260 0.000 2.073 91 R HA -0.165 4.175 4.340 -0.000 0.000 0.234 91 R C 2.347 178.524 176.300 -0.206 0.000 1.134 91 R CA 1.360 57.322 56.100 -0.230 0.000 0.952 91 R CB -0.197 29.960 30.300 -0.238 0.000 0.850 91 R HN 0.297 nan 8.270 nan 0.000 0.433 92 L N -0.473 120.514 121.223 -0.393 0.000 2.017 92 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 92 L C 2.599 179.009 176.870 -0.767 0.000 1.073 92 L CA 1.529 56.055 54.840 -0.524 0.000 0.745 92 L CB -0.818 40.841 42.059 -0.667 0.000 0.894 92 L HN 0.455 nan 8.230 nan 0.000 0.432 93 G N -0.219 107.866 108.800 -1.191 0.000 2.440 93 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.218 93 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.218 93 G C 1.679 176.206 174.900 -0.622 0.000 1.154 93 G CA 0.933 45.094 45.100 -1.565 0.000 0.767 93 G HN 0.283 nan 8.290 nan 0.000 0.552 94 K N -0.170 120.008 120.400 -0.369 0.000 2.026 94 K HA -0.203 4.117 4.320 -0.000 0.000 0.208 94 K C 2.247 178.754 176.600 -0.156 0.000 1.048 94 K CA 1.692 57.861 56.287 -0.195 0.000 0.929 94 K CB -0.348 32.061 32.500 -0.151 0.000 0.713 94 K HN 0.475 nan 8.250 nan 0.000 0.439 95 H N -0.484 118.440 119.070 -0.243 0.000 2.290 95 H HA -0.157 4.399 4.556 -0.000 0.000 0.298 95 H C 1.656 176.828 175.328 -0.260 0.000 1.087 95 H CA 2.510 58.407 56.048 -0.250 0.000 1.291 95 H CB -0.309 29.312 29.762 -0.234 0.000 1.369 95 H HN 0.184 nan 8.280 nan 0.000 0.492 96 F N 0.438 120.261 119.950 -0.211 0.000 2.146 96 F HA -0.113 4.414 4.527 -0.000 0.000 0.298 96 F C 2.948 178.755 175.800 0.011 0.000 1.096 96 F CA 1.677 59.649 58.000 -0.047 0.000 1.275 96 F CB -1.013 38.102 39.000 0.192 0.000 1.008 96 F HN 0.413 nan 8.300 nan 0.000 0.480 97 T N -2.237 112.400 114.554 0.139 0.000 2.821 97 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 97 T C 1.605 176.275 174.700 -0.049 0.000 1.046 97 T CA 1.474 63.621 62.100 0.079 0.000 1.139 97 T CB -0.460 68.453 68.868 0.075 0.000 0.871 97 T HN 0.349 nan 8.240 nan 0.000 0.454 98 E N 0.925 121.052 120.200 -0.122 0.000 2.318 98 E HA 0.142 4.492 4.350 -0.000 0.000 0.193 98 E C 2.395 178.825 176.600 -0.284 0.000 0.998 98 E CA 0.452 56.750 56.400 -0.170 0.000 0.859 98 E CB -0.219 29.391 29.700 -0.149 0.000 0.812 98 E HN 0.676 nan 8.360 nan 0.000 0.492 99 G N 0.503 109.044 108.800 -0.432 0.000 2.623 99 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.214 99 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.214 99 G C 0.156 174.388 174.900 -1.114 0.000 1.138 99 G CA 0.063 44.702 45.100 -0.768 0.000 0.794 99 G HN -0.004 nan 8.290 nan 0.000 0.535 100 F N -0.198 119.493 119.950 -0.432 0.000 2.536 100 F HA 0.351 4.878 4.527 -0.000 0.000 0.322 100 F C 0.580 175.924 175.800 -0.761 0.000 1.144 100 F CA -1.425 56.095 58.000 -0.800 0.000 0.924 100 F CB 1.864 40.258 39.000 -1.009 0.000 1.181 100 F HN -0.112 nan 8.300 nan 0.000 0.438 101 D N 2.435 122.515 120.400 -0.534 0.000 2.178 101 D HA -0.172 4.468 4.640 -0.000 0.000 0.201 101 D C 1.614 177.810 176.300 -0.173 0.000 0.980 101 D CA 1.588 55.448 54.000 -0.233 0.000 0.842 101 D CB 0.138 40.918 40.800 -0.035 0.000 0.948 101 D HN 0.743 nan 8.370 nan 0.000 0.472 102 W N 0.592 121.824 121.300 -0.112 0.000 3.256 102 W HA 0.275 4.934 4.660 -0.000 0.000 0.269 102 W C 0.027 176.404 176.519 -0.237 0.000 1.310 102 W CA -0.388 56.789 57.345 -0.280 0.000 1.673 102 W CB -0.564 28.484 29.460 -0.687 0.000 1.115 102 W HN -0.344 nan 8.180 nan 0.000 0.686 103 V N 3.280 122.979 119.914 -0.358 0.000 2.348 103 V HA 0.137 4.257 4.120 -0.000 0.000 0.270 103 V C 1.220 177.296 176.094 -0.030 0.000 1.037 103 V CA 0.547 62.787 62.300 -0.101 0.000 0.872 103 V CB 0.831 32.660 31.823 0.011 0.000 1.002 103 V HN 0.321 nan 8.190 nan 0.000 0.464 104 T N 0.817 115.371 114.554 0.001 0.000 3.040 104 T HA 0.508 4.858 4.350 -0.000 0.000 0.250 104 T C 0.726 175.468 174.700 0.070 0.000 1.058 104 T CA 0.463 62.574 62.100 0.018 0.000 0.988 104 T CB 0.625 69.491 68.868 -0.004 0.000 0.993 104 T HN 0.942 nan 8.240 nan 0.000 0.519 105 G N -1.084 107.787 108.800 0.119 0.000 2.428 105 G HA2 0.609 4.569 3.960 -0.000 0.000 0.305 105 G HA3 0.609 4.569 3.960 -0.000 0.000 0.305 105 G C -0.688 174.300 174.900 0.147 0.000 1.260 105 G CA -0.154 45.045 45.100 0.166 0.000 0.853 105 G HN 0.932 nan 8.290 nan 0.000 0.480 106 G N -1.338 107.440 108.800 -0.037 0.000 2.320 106 G HA2 0.591 4.550 3.960 -0.000 0.000 0.297 106 G HA3 0.591 4.550 3.960 -0.000 0.000 0.297 106 G C -1.762 172.650 174.900 -0.814 0.000 1.344 106 G CA -0.230 44.490 45.100 -0.634 0.000 0.851 106 G HN 0.828 nan 8.290 nan 0.000 0.567 107 R N -0.118 119.693 120.500 -1.148 0.000 2.483 107 R HA 0.512 4.852 4.340 -0.000 0.000 0.303 107 R C -1.533 174.227 176.300 -0.899 0.000 0.987 107 R CA -0.827 54.861 56.100 -0.688 0.000 0.881 107 R CB 1.082 31.142 30.300 -0.400 0.000 1.177 107 R HN 0.520 nan 8.270 nan 0.000 0.451 108 W N 3.764 124.995 121.300 -0.115 0.000 2.532 108 W HA 0.660 5.320 4.660 -0.000 0.000 0.321 108 W C -0.623 175.816 176.519 -0.134 0.000 1.037 108 W CA -0.767 56.500 57.345 -0.129 0.000 1.220 108 W CB 2.140 31.527 29.460 -0.122 0.000 1.361 108 W HN 0.635 nan 8.180 nan 0.000 0.468 109 A N 2.127 124.946 122.820 -0.001 0.000 2.479 109 A HA 1.023 5.343 4.320 -0.000 0.000 0.296 109 A C -1.362 176.187 177.584 -0.059 0.000 1.121 109 A CA -0.622 51.384 52.037 -0.053 0.000 0.743 109 A CB 1.931 20.875 19.000 -0.093 0.000 1.323 109 A HN 0.777 nan 8.150 nan 0.000 0.415 110 A N 0.275 123.034 122.820 -0.102 0.000 2.604 110 A HA 0.684 5.004 4.320 -0.000 0.000 0.295 110 A C -1.263 176.190 177.584 -0.218 0.000 1.067 110 A CA -0.441 51.512 52.037 -0.141 0.000 0.683 110 A CB 1.112 20.036 19.000 -0.126 0.000 1.281 110 A HN 0.786 nan 8.150 nan 0.000 0.407 111 Q N 0.598 120.210 119.800 -0.313 0.000 2.282 111 Q HA 0.528 4.868 4.340 -0.000 0.000 0.260 111 Q C -0.774 174.753 176.000 -0.788 0.000 0.964 111 Q CA -0.454 55.057 55.803 -0.486 0.000 0.880 111 Q CB 2.273 30.726 28.738 -0.475 0.000 1.286 111 Q HN 0.698 nan 8.270 nan 0.000 0.445 112 Q N 2.996 122.325 119.800 -0.786 0.000 2.333 112 Q HA 0.405 4.745 4.340 -0.000 0.000 0.268 112 Q C -1.563 173.836 176.000 -1.001 0.000 1.007 112 Q CA -0.425 54.885 55.803 -0.823 0.000 0.810 112 Q CB 0.881 29.241 28.738 -0.630 0.000 1.264 112 Q HN 0.515 nan 8.270 nan 0.000 0.452 113 F N 3.059 122.771 119.950 -0.397 0.000 2.421 113 F HA 0.464 4.991 4.527 -0.000 0.000 0.337 113 F C -0.333 175.219 175.800 -0.414 0.000 1.105 113 F CA -0.861 56.915 58.000 -0.373 0.000 1.049 113 F CB 0.935 39.833 39.000 -0.169 0.000 1.139 113 F HN 0.433 nan 8.300 nan 0.000 0.479 114 F N 0.842 120.859 119.950 0.112 0.000 2.399 114 F HA 0.447 4.973 4.527 -0.000 0.000 0.334 114 F C -0.710 175.068 175.800 -0.036 0.000 1.097 114 F CA -0.818 57.237 58.000 0.092 0.000 1.076 114 F CB 1.014 40.062 39.000 0.080 0.000 1.162 114 F HN 0.359 nan 8.300 nan 0.000 0.495 115 W N 1.533 122.992 121.300 0.265 0.000 2.844 115 W HA 0.455 5.115 4.660 -0.000 0.000 0.340 115 W C -1.087 175.574 176.519 0.237 0.000 1.093 115 W CA -0.590 56.871 57.345 0.193 0.000 1.212 115 W CB 1.427 30.923 29.460 0.059 0.000 1.422 115 W HN 0.278 nan 8.180 nan 0.000 0.515 116 D N 1.478 122.169 120.400 0.485 0.000 2.350 116 D HA 0.360 5.000 4.640 -0.000 0.000 0.245 116 D C -0.143 176.408 176.300 0.419 0.000 1.036 116 D CA -0.894 53.326 54.000 0.366 0.000 0.848 116 D CB 1.694 42.623 40.800 0.215 0.000 1.307 116 D HN 0.134 nan 8.370 nan 0.000 0.469 117 R N 0.823 121.511 120.500 0.313 0.000 2.643 117 R HA 0.306 4.646 4.340 -0.000 0.000 0.270 117 R C 0.240 176.565 176.300 0.042 0.000 1.061 117 R CA -0.183 55.976 56.100 0.099 0.000 1.107 117 R CB 0.812 31.128 30.300 0.027 0.000 0.999 117 R HN 0.347 nan 8.270 nan 0.000 0.460 118 I N 3.220 123.755 120.570 -0.058 0.000 2.308 118 I HA -0.032 4.138 4.170 -0.000 0.000 0.293 118 I C 0.244 176.357 176.117 -0.007 0.000 1.078 118 I CA -0.041 61.248 61.300 -0.018 0.000 1.292 118 I CB 0.405 38.368 38.000 -0.061 0.000 1.423 118 I HN 0.728 nan 8.210 nan 0.000 0.493 119 N N 4.383 123.088 118.700 0.009 0.000 2.727 119 N HA -0.260 4.480 4.740 -0.000 0.000 0.249 119 N C 0.270 175.772 175.510 -0.013 0.000 1.048 119 N CA 1.196 54.248 53.050 0.003 0.000 0.714 119 N CB -0.876 37.613 38.487 0.003 0.000 0.959 119 N HN 0.803 nan 8.380 nan 0.000 0.544 120 D N -1.994 118.400 120.400 -0.010 0.000 2.911 120 D HA -0.280 4.360 4.640 -0.000 0.000 0.227 120 D C -0.347 175.908 176.300 -0.074 0.000 1.164 120 D CA 1.182 55.166 54.000 -0.027 0.000 0.782 120 D CB -1.032 39.753 40.800 -0.025 0.000 1.094 120 D HN 0.653 nan 8.370 nan 0.000 0.425 121 H N 0.303 119.248 119.070 -0.207 0.000 2.790 121 H HA 0.051 4.607 4.556 -0.000 0.000 0.358 121 H C 0.960 176.068 175.328 -0.367 0.000 1.103 121 H CA 0.784 56.647 56.048 -0.308 0.000 1.426 121 H CB 0.986 30.514 29.762 -0.390 0.000 1.424 121 H HN 0.081 nan 8.280 nan 0.000 0.599 122 D N 0.974 121.213 120.400 -0.268 0.000 2.178 122 D HA -0.129 4.511 4.640 -0.000 0.000 0.202 122 D C 1.088 177.352 176.300 -0.061 0.000 0.974 122 D CA 1.450 55.377 54.000 -0.122 0.000 0.841 122 D CB 0.090 40.821 40.800 -0.115 0.000 0.953 122 D HN 0.738 nan 8.370 nan 0.000 0.478 123 H N -2.499 116.554 119.070 -0.027 0.000 2.885 123 H HA 0.683 5.239 4.556 -0.000 0.000 0.237 123 H C -0.820 174.230 175.328 -0.463 0.000 1.229 123 H CA -0.482 55.418 56.048 -0.247 0.000 0.947 123 H CB -0.102 29.425 29.762 -0.392 0.000 2.223 123 H HN -0.059 nan 8.280 nan 0.000 0.628 124 A N 1.284 123.508 122.820 -0.994 0.000 2.359 124 A HA 0.642 4.962 4.320 -0.000 0.000 0.303 124 A C -1.645 175.416 177.584 -0.872 0.000 1.066 124 A CA -0.491 51.084 52.037 -0.771 0.000 0.730 124 A CB 1.280 19.738 19.000 -0.903 0.000 1.211 124 A HN 0.204 nan 8.150 nan 0.000 0.439 125 F N 0.601 120.558 119.950 0.012 0.000 2.629 125 F HA 0.766 5.292 4.527 -0.000 0.000 0.316 125 F C 0.578 176.586 175.800 0.346 0.000 1.081 125 F CA -0.608 57.499 58.000 0.179 0.000 0.954 125 F CB 2.313 41.436 39.000 0.206 0.000 1.337 125 F HN 0.586 nan 8.300 nan 0.000 0.474 126 S N 0.492 116.551 115.700 0.598 0.000 2.526 126 S HA 0.748 5.218 4.470 -0.000 0.000 0.293 126 S C -0.990 173.765 174.600 0.258 0.000 1.092 126 S CA -0.933 57.504 58.200 0.394 0.000 0.980 126 S CB 2.101 65.412 63.200 0.185 0.000 1.048 126 S HN 0.714 nan 8.310 nan 0.000 0.483 127 R N 1.907 122.278 120.500 -0.215 0.000 2.389 127 R HA 0.331 4.671 4.340 -0.000 0.000 0.295 127 R C -0.452 175.691 176.300 -0.262 0.000 1.075 127 R CA 0.024 55.716 56.100 -0.680 0.000 1.005 127 R CB 0.105 29.793 30.300 -1.020 0.000 0.987 127 R HN 0.753 nan 8.270 nan 0.000 0.452 128 N N 3.381 121.982 118.700 -0.165 0.000 2.500 128 N HA 0.107 4.847 4.740 -0.000 0.000 0.236 128 N C -0.732 174.771 175.510 -0.011 0.000 1.022 128 N CA -0.133 52.907 53.050 -0.018 0.000 0.935 128 N CB 0.777 39.313 38.487 0.082 0.000 1.147 128 N HN 0.630 nan 8.380 nan 0.000 0.512 129 K N 1.113 121.486 120.400 -0.045 0.000 2.417 129 K HA 0.146 4.466 4.320 -0.000 0.000 0.196 129 K C 0.727 177.342 176.600 0.024 0.000 1.023 129 K CA 0.013 56.283 56.287 -0.029 0.000 1.122 129 K CB 0.393 32.846 32.500 -0.079 0.000 0.850 129 K HN 0.358 nan 8.250 nan 0.000 0.521 130 S N 1.593 117.316 115.700 0.038 0.000 2.603 130 S HA -0.088 4.382 4.470 -0.000 0.000 0.229 130 S C 0.183 174.823 174.600 0.066 0.000 0.972 130 S CA 0.567 58.787 58.200 0.033 0.000 0.935 130 S CB -0.373 62.835 63.200 0.013 0.000 0.769 130 S HN 0.521 nan 8.310 nan 0.000 0.536 131 E N -1.407 118.876 120.200 0.139 0.000 2.392 131 E HA 0.474 4.824 4.350 -0.000 0.000 0.281 131 E C -1.978 174.809 176.600 0.312 0.000 1.088 131 E CA -0.932 55.586 56.400 0.197 0.000 0.850 131 E CB 1.007 30.830 29.700 0.205 0.000 1.267 131 E HN -0.105 nan 8.360 nan 0.000 0.438 132 V N 1.133 121.213 119.914 0.276 0.000 2.638 132 V HA 0.536 4.656 4.120 -0.000 0.000 0.306 132 V C -0.308 175.900 176.094 0.189 0.000 1.052 132 V CA -0.802 61.623 62.300 0.209 0.000 0.885 132 V CB 1.757 33.672 31.823 0.153 0.000 0.999 132 V HN 0.709 nan 8.190 nan 0.000 0.424 133 R N 2.507 123.029 120.500 0.037 0.000 2.428 133 R HA 0.757 5.097 4.340 -0.000 0.000 0.294 133 R C -0.299 175.906 176.300 -0.157 0.000 1.000 133 R CA -0.082 56.015 56.100 -0.005 0.000 0.960 133 R CB 1.611 31.723 30.300 -0.312 0.000 1.076 133 R HN 0.909 nan 8.270 nan 0.000 0.475 134 T N 0.001 114.490 114.554 -0.108 0.000 2.916 134 T HA 0.828 5.178 4.350 -0.000 0.000 0.292 134 T C -1.000 173.583 174.700 -0.195 0.000 1.055 134 T CA -0.874 61.126 62.100 -0.166 0.000 1.009 134 T CB 1.988 70.780 68.868 -0.126 0.000 1.118 134 T HN 0.689 nan 8.240 nan 0.000 0.497 135 A N 1.172 123.876 122.820 -0.192 0.000 2.488 135 A HA 0.756 5.076 4.320 -0.000 0.000 0.298 135 A C -1.319 176.169 177.584 -0.160 0.000 1.044 135 A CA -0.780 51.142 52.037 -0.192 0.000 0.693 135 A CB 1.831 20.712 19.000 -0.197 0.000 1.272 135 A HN 1.047 nan 8.150 nan 0.000 0.402 136 V N 2.353 122.171 119.914 -0.161 0.000 2.623 136 V HA 0.568 4.687 4.120 -0.000 0.000 0.304 136 V C -1.132 174.908 176.094 -0.090 0.000 1.054 136 V CA -0.415 61.810 62.300 -0.124 0.000 0.882 136 V CB 1.571 33.298 31.823 -0.159 0.000 1.002 136 V HN 0.964 nan 8.190 nan 0.000 0.424 137 L N 4.093 125.315 121.223 -0.000 0.000 2.333 137 L HA 0.704 5.044 4.340 -0.000 0.000 0.280 137 L C -0.383 176.576 176.870 0.148 0.000 1.004 137 L CA 0.321 55.203 54.840 0.071 0.000 0.820 137 L CB 1.596 43.723 42.059 0.114 0.000 1.247 137 L HN 0.720 nan 8.230 nan 0.000 0.416 138 E N 5.317 125.576 120.200 0.097 0.000 2.210 138 E HA 0.528 4.878 4.350 -0.000 0.000 0.266 138 E C -1.273 175.423 176.600 0.161 0.000 0.883 138 E CA -0.587 55.871 56.400 0.096 0.000 0.761 138 E CB 2.149 31.851 29.700 0.003 0.000 1.156 138 E HN 0.597 nan 8.360 nan 0.000 0.412 139 I N 1.692 122.401 120.570 0.232 0.000 2.474 139 I HA 0.276 4.446 4.170 -0.000 0.000 0.294 139 I C -0.314 175.881 176.117 0.131 0.000 1.005 139 I CA -0.550 60.875 61.300 0.208 0.000 1.113 139 I CB 2.063 40.244 38.000 0.302 0.000 1.289 139 I HN 0.265 nan 8.210 nan 0.000 0.436 140 S N 4.123 119.874 115.700 0.086 0.000 2.775 140 S HA 0.661 5.131 4.470 -0.000 0.000 0.277 140 S C 0.152 174.777 174.600 0.041 0.000 1.156 140 S CA 0.287 58.516 58.200 0.049 0.000 1.081 140 S CB 0.790 64.000 63.200 0.016 0.000 1.054 140 S HN 1.157 nan 8.310 nan 0.000 0.482 141 G N 4.224 113.046 108.800 0.037 0.000 2.596 141 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.304 141 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.304 141 G C 0.992 175.908 174.900 0.028 0.000 1.189 141 G CA 0.945 46.060 45.100 0.025 0.000 0.986 141 G HN 1.907 nan 8.290 nan 0.000 0.548 142 S N 0.397 116.111 115.700 0.024 0.000 2.577 142 S HA 0.500 4.970 4.470 -0.000 0.000 0.219 142 S C 0.426 175.046 174.600 0.033 0.000 0.962 142 S CA 1.237 59.450 58.200 0.022 0.000 0.921 142 S CB 0.811 64.020 63.200 0.015 0.000 0.789 142 S HN 0.867 nan 8.310 nan 0.000 0.497 143 E N 2.232 122.459 120.200 0.045 0.000 2.207 143 E HA 0.509 4.859 4.350 -0.000 0.000 0.270 143 E C -0.681 175.967 176.600 0.079 0.000 0.927 143 E CA -0.582 55.855 56.400 0.062 0.000 0.799 143 E CB 1.229 30.971 29.700 0.070 0.000 1.172 143 E HN 0.553 nan 8.360 nan 0.000 0.404 144 Q N 1.488 121.340 119.800 0.086 0.000 2.379 144 Q HA 0.860 5.200 4.340 -0.000 0.000 0.278 144 Q C -1.628 174.429 176.000 0.096 0.000 1.068 144 Q CA -1.433 54.427 55.803 0.095 0.000 0.816 144 Q CB 2.009 30.792 28.738 0.074 0.000 1.387 144 Q HN 0.464 nan 8.270 nan 0.000 0.413 145 A N 2.471 125.345 122.820 0.090 0.000 2.475 145 A HA 0.791 5.111 4.320 -0.000 0.000 0.301 145 A C -1.275 176.308 177.584 -0.001 0.000 1.059 145 A CA -0.801 51.251 52.037 0.025 0.000 0.710 145 A CB 1.464 20.458 19.000 -0.011 0.000 1.288 145 A HN 0.731 nan 8.150 nan 0.000 0.408 146 I N 1.739 122.315 120.570 0.011 0.000 2.465 146 I HA 0.471 4.641 4.170 -0.000 0.000 0.291 146 I C -1.019 175.057 176.117 -0.069 0.000 1.014 146 I CA -0.924 60.391 61.300 0.024 0.000 1.093 146 I CB 2.121 40.230 38.000 0.182 0.000 1.267 146 I HN 0.328 nan 8.210 nan 0.000 0.431 147 V N 5.504 125.285 119.914 -0.222 0.000 2.444 147 V HA 0.680 4.800 4.120 -0.000 0.000 0.294 147 V C 0.103 175.942 176.094 -0.425 0.000 1.022 147 V CA -0.405 61.649 62.300 -0.410 0.000 0.850 147 V CB 1.665 33.150 31.823 -0.563 0.000 0.992 147 V HN 0.836 nan 8.190 nan 0.000 0.426 148 A N 3.655 126.041 122.820 -0.723 0.000 2.311 148 A HA 1.042 5.362 4.320 -0.000 0.000 0.334 148 A C 0.195 176.970 177.584 -1.348 0.000 1.139 148 A CA 0.037 51.604 52.037 -0.783 0.000 0.830 148 A CB 1.805 20.521 19.000 -0.474 0.000 1.234 148 A HN 1.257 nan 8.150 nan 0.000 0.483 149 G N -0.967 107.317 108.800 -0.860 0.000 2.600 149 G HA2 0.561 4.521 3.960 -0.000 0.000 0.293 149 G HA3 0.561 4.521 3.960 -0.000 0.000 0.293 149 G C -1.708 173.192 174.900 -0.001 0.000 1.408 149 G CA -0.286 44.421 45.100 -0.655 0.000 0.782 149 G HN 1.136 nan 8.290 nan 0.000 0.482 150 I N -0.119 120.571 120.570 0.200 0.000 2.769 150 I HA 0.721 4.891 4.170 -0.000 0.000 0.298 150 I C -1.080 175.142 176.117 0.175 0.000 1.128 150 I CA -0.819 60.668 61.300 0.312 0.000 1.031 150 I CB 2.253 40.479 38.000 0.376 0.000 1.235 150 I HN 0.878 nan 8.210 nan 0.000 0.423 151 E N 4.304 124.593 120.200 0.147 0.000 2.430 151 E HA 0.528 4.878 4.350 -0.000 0.000 0.279 151 E C 0.031 176.677 176.600 0.077 0.000 1.003 151 E CA -0.517 55.934 56.400 0.084 0.000 0.801 151 E CB 1.700 31.436 29.700 0.060 0.000 1.313 151 E HN 0.937 nan 8.360 nan 0.000 0.459 152 G N 0.440 109.259 108.800 0.032 0.000 2.162 152 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.260 152 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.260 152 G C -0.218 174.685 174.900 0.005 0.000 0.976 152 G CA 0.442 45.553 45.100 0.018 0.000 0.655 152 G HN 0.440 nan 8.290 nan 0.000 0.533 153 L N 2.821 124.040 121.223 -0.006 0.000 2.302 153 L HA 0.615 4.955 4.340 -0.000 0.000 0.285 153 L C 0.559 177.367 176.870 -0.103 0.000 1.090 153 L CA -0.268 54.550 54.840 -0.036 0.000 0.866 153 L CB 0.331 42.373 42.059 -0.029 0.000 1.244 153 L HN 0.087 nan 8.230 nan 0.000 0.435 154 T N 4.868 119.362 114.554 -0.100 0.000 2.832 154 T HA 0.546 4.896 4.350 -0.000 0.000 0.296 154 T C -0.115 174.481 174.700 -0.172 0.000 0.968 154 T CA -0.130 61.889 62.100 -0.136 0.000 1.107 154 T CB 0.864 69.675 68.868 -0.095 0.000 0.916 154 T HN 0.512 nan 8.240 nan 0.000 0.517 155 V N 2.228 121.980 119.914 -0.269 0.000 3.040 155 V HA 0.912 5.032 4.120 -0.000 0.000 0.312 155 V C -1.008 174.965 176.094 -0.202 0.000 1.115 155 V CA -1.184 60.931 62.300 -0.307 0.000 0.998 155 V CB 2.095 33.516 31.823 -0.669 0.000 1.042 155 V HN 0.843 nan 8.190 nan 0.000 0.433 156 L N 1.364 122.588 121.223 0.002 0.000 2.513 156 L HA 0.656 4.996 4.340 -0.000 0.000 0.261 156 L C -1.189 175.754 176.870 0.122 0.000 0.945 156 L CA -0.530 54.337 54.840 0.046 0.000 0.848 156 L CB 2.239 44.211 42.059 -0.144 0.000 1.334 156 L HN 0.827 nan 8.230 nan 0.000 0.407 157 K N 2.174 122.601 120.400 0.045 0.000 2.323 157 K HA 0.328 4.648 4.320 -0.000 0.000 0.259 157 K C 0.486 177.005 176.600 -0.134 0.000 0.947 157 K CA -0.228 56.017 56.287 -0.069 0.000 0.819 157 K CB 2.032 34.406 32.500 -0.209 0.000 1.109 157 K HN 0.754 nan 8.250 nan 0.000 0.429 158 S N 0.384 116.017 115.700 -0.112 0.000 2.527 158 S HA -0.021 4.449 4.470 -0.000 0.000 0.222 158 S C 0.945 175.500 174.600 -0.075 0.000 0.985 158 S CA 0.344 58.465 58.200 -0.132 0.000 0.921 158 S CB 0.186 63.341 63.200 -0.075 0.000 0.772 158 S HN 0.656 nan 8.310 nan 0.000 0.529 159 T N -1.159 113.362 114.554 -0.055 0.000 2.661 159 T HA 0.516 4.866 4.350 -0.000 0.000 0.305 159 T C -0.002 174.678 174.700 -0.034 0.000 1.441 159 T CA 0.305 62.398 62.100 -0.012 0.000 0.999 159 T CB 0.880 69.769 68.868 0.034 0.000 1.650 159 T HN 1.045 nan 8.240 nan 0.000 0.489 160 G N 0.931 109.739 108.800 0.013 0.000 2.149 160 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.235 160 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.235 160 G C -0.012 174.743 174.900 -0.242 0.000 1.018 160 G CA 0.720 45.821 45.100 0.001 0.000 0.728 160 G HN 1.194 nan 8.290 nan 0.000 0.508 161 S N -0.695 114.890 115.700 -0.191 0.000 2.575 161 S HA 0.708 5.178 4.470 -0.000 0.000 0.278 161 S C -0.546 174.003 174.600 -0.085 0.000 1.139 161 S CA -0.255 57.822 58.200 -0.205 0.000 0.954 161 S CB 1.645 64.761 63.200 -0.141 0.000 1.054 161 S HN 0.419 nan 8.310 nan 0.000 0.483 162 E N 1.921 122.079 120.200 -0.070 0.000 2.392 162 E HA 0.615 4.965 4.350 -0.000 0.000 0.269 162 E C -1.863 174.835 176.600 0.162 0.000 0.924 162 E CA -0.820 55.630 56.400 0.083 0.000 0.784 162 E CB 2.130 31.901 29.700 0.119 0.000 1.292 162 E HN 0.436 nan 8.360 nan 0.000 0.447 163 F N 2.344 122.308 119.950 0.024 0.000 3.152 163 F HA 0.275 4.802 4.527 -0.000 0.000 0.367 163 F C -1.594 174.343 175.800 0.230 0.000 1.272 163 F CA -0.194 57.823 58.000 0.028 0.000 1.172 163 F CB 0.706 39.739 39.000 0.054 0.000 1.552 163 F HN 0.636 nan 8.300 nan 0.000 0.616 164 H N 1.617 120.575 119.070 -0.186 0.000 2.990 164 H HA 0.720 5.276 4.556 -0.000 0.000 0.336 164 H C 0.459 175.606 175.328 -0.301 0.000 1.306 164 H CA -1.299 54.639 56.048 -0.183 0.000 1.118 164 H CB 1.456 31.164 29.762 -0.090 0.000 1.856 164 H HN 0.780 nan 8.280 nan 0.000 0.538 165 G N -0.527 108.149 108.800 -0.207 0.000 2.159 165 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.256 165 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.256 165 G C -0.021 174.732 174.900 -0.245 0.000 0.977 165 G CA 0.234 45.225 45.100 -0.182 0.000 0.652 165 G HN 0.851 nan 8.290 nan 0.000 0.531 166 F N 0.993 120.802 119.950 -0.235 0.000 2.382 166 F HA 0.748 5.275 4.527 -0.000 0.000 0.331 166 F C -0.667 175.098 175.800 -0.058 0.000 1.121 166 F CA -2.856 55.045 58.000 -0.165 0.000 1.183 166 F CB -0.418 38.462 39.000 -0.201 0.000 1.207 166 F HN 0.051 nan 8.300 nan 0.000 0.555 167 P HA 0.290 nan 4.420 nan 0.000 0.272 167 P C -1.276 176.117 177.300 0.155 0.000 1.230 167 P CA -0.525 62.625 63.100 0.084 0.000 0.788 167 P CB 0.914 32.669 31.700 0.093 0.000 0.949 168 R N 1.316 121.862 120.500 0.077 0.000 2.561 168 R HA 0.407 4.747 4.340 -0.000 0.000 0.297 168 R C -0.263 176.079 176.300 0.069 0.000 0.969 168 R CA -0.661 55.499 56.100 0.099 0.000 0.879 168 R CB 1.575 31.899 30.300 0.040 0.000 1.178 168 R HN 0.591 nan 8.270 nan 0.000 0.445 169 D N 0.905 121.355 120.400 0.084 0.000 2.727 169 D HA 0.095 4.735 4.640 -0.000 0.000 0.264 169 D C 0.488 176.769 176.300 -0.032 0.000 1.101 169 D CA -0.935 53.088 54.000 0.038 0.000 1.122 169 D CB 0.621 41.475 40.800 0.090 0.000 1.390 169 D HN 0.391 nan 8.370 nan 0.000 0.606 170 K N -1.035 119.261 120.400 -0.174 0.000 2.360 170 K HA -0.127 4.193 4.320 -0.000 0.000 0.201 170 K C 0.486 176.843 176.600 -0.405 0.000 1.046 170 K CA 1.104 57.188 56.287 -0.337 0.000 0.945 170 K CB -0.481 31.713 32.500 -0.509 0.000 0.750 170 K HN 0.326 nan 8.250 nan 0.000 0.464 171 Y N 1.637 121.961 120.300 0.040 0.000 2.485 171 Y HA 0.196 4.746 4.550 -0.000 0.000 0.260 171 Y C 0.099 176.031 175.900 0.052 0.000 1.173 171 Y CA -0.328 57.794 58.100 0.038 0.000 1.252 171 Y CB 0.504 38.983 38.460 0.031 0.000 1.123 171 Y HN -0.115 nan 8.280 nan 0.000 0.524 172 T N 0.405 115.051 114.554 0.152 0.000 2.743 172 T HA 0.256 4.606 4.350 -0.000 0.000 0.293 172 T C 1.106 175.889 174.700 0.139 0.000 0.945 172 T CA 0.141 62.340 62.100 0.166 0.000 1.030 172 T CB 1.073 70.063 68.868 0.203 0.000 0.912 172 T HN 0.412 nan 8.240 nan 0.000 0.483 173 T N 0.433 115.071 114.554 0.140 0.000 2.986 173 T HA 0.218 4.568 4.350 -0.000 0.000 0.264 173 T C 0.503 175.291 174.700 0.147 0.000 0.964 173 T CA -0.482 61.688 62.100 0.117 0.000 0.895 173 T CB -0.085 68.830 68.868 0.079 0.000 1.163 173 T HN 0.310 nan 8.240 nan 0.000 0.517 174 L N 3.170 124.500 121.223 0.179 0.000 2.525 174 L HA 0.280 4.619 4.340 -0.000 0.000 0.278 174 L C -0.090 176.989 176.870 0.348 0.000 1.218 174 L CA 0.520 55.483 54.840 0.205 0.000 0.878 174 L CB 0.261 42.366 42.059 0.076 0.000 1.127 174 L HN 0.297 nan 8.230 nan 0.000 0.492 175 Q N 3.944 123.918 119.800 0.291 0.000 2.230 175 Q HA 0.323 4.663 4.340 -0.000 0.000 0.253 175 Q C -0.541 175.676 176.000 0.360 0.000 0.919 175 Q CA -0.705 55.262 55.803 0.273 0.000 0.908 175 Q CB 1.364 30.204 28.738 0.171 0.000 1.245 175 Q HN 0.610 nan 8.270 nan 0.000 0.437 176 E N 0.868 121.242 120.200 0.291 0.000 2.422 176 E HA 0.157 4.507 4.350 -0.000 0.000 0.260 176 E C -0.381 176.370 176.600 0.252 0.000 1.108 176 E CA 0.329 56.907 56.400 0.296 0.000 0.943 176 E CB 0.882 30.636 29.700 0.089 0.000 0.961 176 E HN 0.363 nan 8.360 nan 0.000 0.443 177 T N -0.715 114.015 114.554 0.292 0.000 2.889 177 T HA 0.235 4.585 4.350 -0.000 0.000 0.315 177 T C -0.011 174.853 174.700 0.273 0.000 1.291 177 T CA -0.397 61.847 62.100 0.241 0.000 1.028 177 T CB 1.405 70.417 68.868 0.240 0.000 1.235 177 T HN 0.555 nan 8.240 nan 0.000 0.491 178 T N -0.607 114.070 114.554 0.206 0.000 3.040 178 T HA 0.371 4.721 4.350 -0.000 0.000 0.266 178 T C -0.180 174.622 174.700 0.170 0.000 1.005 178 T CA -0.143 62.086 62.100 0.214 0.000 0.906 178 T CB 0.182 69.141 68.868 0.151 0.000 1.082 178 T HN 0.447 nan 8.240 nan 0.000 0.531 179 D N 1.512 122.004 120.400 0.153 0.000 2.375 179 D HA 0.347 4.986 4.640 -0.000 0.000 0.241 179 D C -0.574 175.813 176.300 0.145 0.000 1.361 179 D CA -0.484 53.596 54.000 0.132 0.000 0.995 179 D CB 1.437 42.314 40.800 0.128 0.000 1.312 179 D HN 0.619 nan 8.370 nan 0.000 0.576 180 R N 2.040 122.606 120.500 0.109 0.000 2.817 180 R HA 0.650 4.990 4.340 -0.000 0.000 0.268 180 R C -0.716 175.585 176.300 0.003 0.000 1.027 180 R CA -0.932 55.236 56.100 0.114 0.000 0.928 180 R CB 1.013 31.385 30.300 0.120 0.000 1.228 180 R HN 0.126 nan 8.270 nan 0.000 0.469 181 I N 1.447 121.969 120.570 -0.080 0.000 2.472 181 I HA 0.200 4.370 4.170 -0.000 0.000 0.290 181 I C -0.660 175.347 176.117 -0.184 0.000 1.016 181 I CA -0.944 60.204 61.300 -0.253 0.000 1.348 181 I CB 1.512 39.172 38.000 -0.567 0.000 1.417 181 I HN 0.416 nan 8.210 nan 0.000 0.521 182 L N 7.185 128.305 121.223 -0.171 0.000 2.342 182 L HA 0.713 5.053 4.340 -0.000 0.000 0.276 182 L C -0.617 176.243 176.870 -0.016 0.000 0.997 182 L CA -0.093 54.694 54.840 -0.089 0.000 0.838 182 L CB 1.095 43.098 42.059 -0.092 0.000 1.224 182 L HN 0.622 nan 8.230 nan 0.000 0.416 183 A N 3.173 125.946 122.820 -0.078 0.000 2.371 183 A HA 0.884 5.204 4.320 -0.000 0.000 0.311 183 A C -0.514 177.017 177.584 -0.089 0.000 1.068 183 A CA -0.263 51.716 52.037 -0.097 0.000 0.744 183 A CB 1.796 20.641 19.000 -0.259 0.000 1.239 183 A HN 0.658 nan 8.150 nan 0.000 0.435 184 T N 0.065 114.529 114.554 -0.151 0.000 2.762 184 T HA 0.535 4.885 4.350 -0.000 0.000 0.301 184 T C -2.089 172.478 174.700 -0.221 0.000 1.299 184 T CA -0.524 61.470 62.100 -0.177 0.000 1.005 184 T CB 1.534 70.314 68.868 -0.147 0.000 1.377 184 T HN 0.534 nan 8.240 nan 0.000 0.504 185 D N 1.831 122.120 120.400 -0.185 0.000 2.381 185 D HA 0.420 5.060 4.640 -0.000 0.000 0.235 185 D C -0.347 175.869 176.300 -0.139 0.000 1.068 185 D CA -0.144 53.760 54.000 -0.160 0.000 0.832 185 D CB 1.818 42.536 40.800 -0.137 0.000 1.101 185 D HN 0.323 nan 8.370 nan 0.000 0.515 186 V N 2.164 121.989 119.914 -0.148 0.000 2.415 186 V HA 0.141 4.261 4.120 -0.000 0.000 0.267 186 V C 0.677 176.757 176.094 -0.024 0.000 1.042 186 V CA 0.161 62.399 62.300 -0.103 0.000 1.000 186 V CB 0.697 32.445 31.823 -0.125 0.000 1.015 186 V HN 0.456 nan 8.190 nan 0.000 0.478 187 S N 4.746 120.446 115.700 -0.001 0.000 2.669 187 S HA 0.802 5.272 4.470 -0.000 0.000 0.315 187 S C -0.337 174.307 174.600 0.073 0.000 1.106 187 S CA -0.049 58.174 58.200 0.037 0.000 1.107 187 S CB 0.801 64.011 63.200 0.018 0.000 0.990 187 S HN 1.059 nan 8.310 nan 0.000 0.471 188 A N 5.023 127.928 122.820 0.141 0.000 2.449 188 A HA 0.887 5.207 4.320 -0.000 0.000 0.302 188 A C -0.715 177.032 177.584 0.271 0.000 1.048 188 A CA -0.880 51.290 52.037 0.222 0.000 0.708 188 A CB 1.428 20.595 19.000 0.279 0.000 1.274 188 A HN 0.782 nan 8.150 nan 0.000 0.410 189 R N 0.479 121.143 120.500 0.273 0.000 2.621 189 R HA 0.578 4.918 4.340 -0.000 0.000 0.284 189 R C -1.802 174.740 176.300 0.402 0.000 0.998 189 R CA -0.343 55.853 56.100 0.159 0.000 0.895 189 R CB 1.943 32.390 30.300 0.246 0.000 1.195 189 R HN 0.840 nan 8.270 nan 0.000 0.450 190 W N 1.313 122.686 121.300 0.121 0.000 2.915 190 W HA 0.580 5.240 4.660 -0.000 0.000 0.337 190 W C -0.873 175.559 176.519 -0.146 0.000 1.102 190 W CA -1.264 56.103 57.345 0.037 0.000 1.224 190 W CB 0.899 30.294 29.460 -0.108 0.000 1.416 190 W HN 0.283 nan 8.180 nan 0.000 0.503 191 R N 2.859 123.428 120.500 0.115 0.000 2.265 191 R HA 0.376 4.716 4.340 -0.000 0.000 0.319 191 R C -1.191 175.069 176.300 -0.067 0.000 1.006 191 R CA -0.656 55.378 56.100 -0.111 0.000 0.880 191 R CB 0.643 30.912 30.300 -0.051 0.000 1.077 191 R HN 0.663 nan 8.270 nan 0.000 0.454 192 Y N 2.397 122.755 120.300 0.097 0.000 2.309 192 Y HA 0.076 4.626 4.550 -0.000 0.000 0.327 192 Y C 1.254 177.182 175.900 0.047 0.000 1.172 192 Y CA -0.401 57.773 58.100 0.124 0.000 1.280 192 Y CB 1.130 39.691 38.460 0.170 0.000 1.234 192 Y HN 0.640 nan 8.280 nan 0.000 0.512 193 N N -0.140 118.697 118.700 0.228 0.000 2.276 193 N HA 0.077 4.817 4.740 -0.000 0.000 0.212 193 N C -0.276 175.297 175.510 0.105 0.000 1.127 193 N CA 0.095 53.218 53.050 0.121 0.000 0.834 193 N CB 0.668 39.217 38.487 0.104 0.000 1.014 193 N HN 0.540 nan 8.380 nan 0.000 0.491 194 T N -0.972 113.659 114.554 0.128 0.000 2.907 194 T HA 0.094 4.444 4.350 -0.000 0.000 0.344 194 T C 0.358 175.098 174.700 0.066 0.000 1.675 194 T CA -0.634 61.509 62.100 0.073 0.000 1.076 194 T CB 1.293 70.180 68.868 0.033 0.000 1.483 194 T HN -0.033 nan 8.240 nan 0.000 0.487 195 V N 0.238 120.187 119.914 0.059 0.000 3.406 195 V HA 0.465 4.585 4.120 -0.000 0.000 0.263 195 V C 0.762 176.835 176.094 -0.035 0.000 1.172 195 V CA 0.477 62.840 62.300 0.104 0.000 1.140 195 V CB -0.265 31.639 31.823 0.134 0.000 0.784 195 V HN 0.732 nan 8.190 nan 0.000 0.467 196 E N 2.017 122.162 120.200 -0.093 0.000 1.802 196 E HA 0.468 4.818 4.350 -0.000 0.000 0.265 196 E C -0.704 175.716 176.600 -0.300 0.000 1.168 196 E CA 0.168 56.474 56.400 -0.157 0.000 1.033 196 E CB 1.041 30.692 29.700 -0.082 0.000 1.095 196 E HN 0.456 nan 8.360 nan 0.000 0.436 197 V N 1.401 120.949 119.914 -0.611 0.000 2.971 197 V HA 0.115 4.235 4.120 -0.000 0.000 0.309 197 V C -0.058 175.508 176.094 -0.881 0.000 1.130 197 V CA -1.042 60.780 62.300 -0.796 0.000 0.964 197 V CB 2.606 33.699 31.823 -1.217 0.000 1.029 197 V HN 0.317 nan 8.190 nan 0.000 0.427 198 D N 2.361 122.478 120.400 -0.472 0.000 2.558 198 D HA 0.197 4.837 4.640 -0.000 0.000 0.221 198 D C 0.954 177.150 176.300 -0.173 0.000 1.143 198 D CA -0.159 53.691 54.000 -0.250 0.000 1.010 198 D CB 0.058 40.807 40.800 -0.086 0.000 1.068 198 D HN 0.342 nan 8.370 nan 0.000 0.511 199 F N 1.014 120.952 119.950 -0.020 0.000 2.063 199 F HA -0.267 4.260 4.527 -0.000 0.000 0.297 199 F C 2.104 178.007 175.800 0.171 0.000 1.099 199 F CA 1.296 59.324 58.000 0.047 0.000 1.220 199 F CB -0.453 38.566 39.000 0.031 0.000 0.972 199 F HN 0.275 nan 8.300 nan 0.000 0.487 200 D N -0.265 120.329 120.400 0.323 0.000 2.144 200 D HA -0.097 4.543 4.640 -0.000 0.000 0.200 200 D C 2.327 178.792 176.300 0.275 0.000 0.978 200 D CA 1.432 55.605 54.000 0.289 0.000 0.833 200 D CB -0.631 40.295 40.800 0.211 0.000 0.961 200 D HN 0.272 nan 8.370 nan 0.000 0.470 201 A N 0.404 123.337 122.820 0.188 0.000 1.929 201 A HA -0.080 4.240 4.320 -0.000 0.000 0.216 201 A C 2.457 180.140 177.584 0.164 0.000 1.176 201 A CA 0.893 53.021 52.037 0.151 0.000 0.628 201 A CB -0.498 18.560 19.000 0.097 0.000 0.816 201 A HN 0.140 nan 8.150 nan 0.000 0.444 202 V N -1.427 118.586 119.914 0.165 0.000 2.453 202 V HA -0.238 3.882 4.120 -0.000 0.000 0.247 202 V C 2.302 178.461 176.094 0.108 0.000 1.048 202 V CA 1.850 64.191 62.300 0.068 0.000 1.049 202 V CB -1.051 30.825 31.823 0.087 0.000 0.672 202 V HN 0.715 nan 8.190 nan 0.000 0.457 203 Y N 1.712 122.158 120.300 0.245 0.000 2.128 203 Y HA -0.259 4.291 4.550 -0.000 0.000 0.284 203 Y C 2.424 178.416 175.900 0.153 0.000 1.154 203 Y CA 1.874 60.169 58.100 0.326 0.000 1.149 203 Y CB -0.486 38.211 38.460 0.396 0.000 0.976 203 Y HN 0.147 nan 8.280 nan 0.000 0.505 204 A N -0.988 121.954 122.820 0.204 0.000 1.933 204 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 204 A C 2.469 180.025 177.584 -0.047 0.000 1.175 204 A CA 1.956 54.028 52.037 0.058 0.000 0.628 204 A CB -1.341 17.740 19.000 0.134 0.000 0.814 204 A HN 0.538 nan 8.150 nan 0.000 0.444 205 S N -0.732 114.966 115.700 -0.003 0.000 2.345 205 S HA -0.113 4.357 4.470 -0.000 0.000 0.220 205 S C 1.936 176.491 174.600 -0.075 0.000 1.031 205 S CA 1.525 59.741 58.200 0.027 0.000 0.996 205 S CB -0.528 62.808 63.200 0.226 0.000 0.882 205 S HN 0.291 nan 8.310 nan 0.000 0.445 206 V N 2.872 122.630 119.914 -0.261 0.000 2.287 206 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 206 V C 2.722 178.580 176.094 -0.392 0.000 1.053 206 V CA 2.375 64.388 62.300 -0.478 0.000 1.027 206 V CB -0.883 30.301 31.823 -1.065 0.000 0.646 206 V HN 0.530 nan 8.190 nan 0.000 0.447 207 R N 0.294 120.547 120.500 -0.411 0.000 2.096 207 R HA -0.183 4.157 4.340 -0.000 0.000 0.240 207 R C 2.328 178.519 176.300 -0.182 0.000 1.139 207 R CA 2.140 58.050 56.100 -0.317 0.000 0.952 207 R CB -0.868 29.198 30.300 -0.391 0.000 0.854 207 R HN 0.531 nan 8.270 nan 0.000 0.436 208 G N 0.961 109.675 108.800 -0.143 0.000 2.418 208 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 208 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 208 G C 1.520 176.380 174.900 -0.068 0.000 1.158 208 G CA 0.749 45.801 45.100 -0.081 0.000 0.771 208 G HN 0.260 nan 8.290 nan 0.000 0.545 209 L N -0.091 121.081 121.223 -0.084 0.000 2.046 209 L HA -0.016 4.324 4.340 -0.000 0.000 0.208 209 L C 2.921 179.752 176.870 -0.065 0.000 1.077 209 L CA 0.592 55.390 54.840 -0.071 0.000 0.747 209 L CB -0.398 41.613 42.059 -0.080 0.000 0.896 209 L HN 0.187 nan 8.230 nan 0.000 0.432 210 L N -1.062 120.104 121.223 -0.094 0.000 2.046 210 L HA -0.246 4.093 4.340 -0.000 0.000 0.208 210 L C 2.524 179.398 176.870 0.007 0.000 1.077 210 L CA 0.827 55.632 54.840 -0.057 0.000 0.747 210 L CB -0.489 41.516 42.059 -0.091 0.000 0.896 210 L HN 0.226 nan 8.230 nan 0.000 0.432 211 L N 0.093 121.309 121.223 -0.011 0.000 2.056 211 L HA -0.198 4.142 4.340 -0.000 0.000 0.207 211 L C 2.563 179.485 176.870 0.087 0.000 1.078 211 L CA 1.670 56.533 54.840 0.038 0.000 0.749 211 L CB -0.886 41.169 42.059 -0.006 0.000 0.901 211 L HN 0.221 nan 8.230 nan 0.000 0.433 212 K N -0.617 119.803 120.400 0.033 0.000 2.025 212 K HA -0.153 4.167 4.320 -0.000 0.000 0.207 212 K C 2.036 178.653 176.600 0.028 0.000 1.049 212 K CA 1.368 57.669 56.287 0.023 0.000 0.933 212 K CB -0.066 32.432 32.500 -0.004 0.000 0.714 212 K HN 0.251 nan 8.250 nan 0.000 0.438 213 A N 0.661 123.499 122.820 0.029 0.000 1.933 213 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 213 A C 1.976 179.585 177.584 0.042 0.000 1.175 213 A CA 1.231 53.281 52.037 0.022 0.000 0.628 213 A CB -0.750 18.255 19.000 0.009 0.000 0.814 213 A HN 0.524 nan 8.150 nan 0.000 0.444 214 F N 0.975 120.901 119.950 -0.040 0.000 2.075 214 F HA -0.043 4.484 4.527 -0.000 0.000 0.297 214 F C 2.514 178.293 175.800 -0.035 0.000 1.113 214 F CA 1.431 59.407 58.000 -0.040 0.000 1.218 214 F CB -0.531 38.440 39.000 -0.048 0.000 0.984 214 F HN 0.229 nan 8.300 nan 0.000 0.472 215 A N -0.329 122.482 122.820 -0.015 0.000 1.930 215 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 215 A C 2.051 179.562 177.584 -0.121 0.000 1.175 215 A CA 1.757 53.734 52.037 -0.099 0.000 0.627 215 A CB -0.749 18.281 19.000 0.050 0.000 0.815 215 A HN 0.571 nan 8.150 nan 0.000 0.443 216 E N -0.703 119.457 120.200 -0.067 0.000 2.447 216 E HA 0.035 4.384 4.350 -0.000 0.000 0.195 216 E C -0.284 176.293 176.600 -0.038 0.000 1.028 216 E CA 0.070 56.445 56.400 -0.042 0.000 0.876 216 E CB 0.200 29.890 29.700 -0.017 0.000 0.885 216 E HN 0.374 nan 8.360 nan 0.000 0.500 217 T N 0.718 115.228 114.554 -0.073 0.000 2.761 217 T HA 0.047 4.397 4.350 -0.000 0.000 0.296 217 T C -0.467 174.202 174.700 -0.051 0.000 0.934 217 T CA -0.238 61.837 62.100 -0.042 0.000 1.091 217 T CB 0.408 69.246 68.868 -0.050 0.000 0.896 217 T HN 0.111 nan 8.240 nan 0.000 0.515 218 H N 2.793 121.825 119.070 -0.062 0.000 3.015 218 H HA 0.311 4.867 4.556 -0.000 0.000 0.268 218 H C 0.421 175.724 175.328 -0.042 0.000 1.113 218 H CA 0.049 56.066 56.048 -0.053 0.000 1.479 218 H CB 0.077 29.827 29.762 -0.021 0.000 1.493 218 H HN 0.473 nan 8.280 nan 0.000 0.486 219 S N 4.673 120.154 115.700 -0.365 0.000 2.505 219 S HA 0.136 4.605 4.470 -0.000 0.000 0.276 219 S C 1.031 175.491 174.600 -0.234 0.000 1.274 219 S CA -0.640 57.413 58.200 -0.244 0.000 1.053 219 S CB 0.156 63.228 63.200 -0.213 0.000 0.919 219 S HN 0.797 nan 8.310 nan 0.000 0.490 220 L N 3.796 124.962 121.223 -0.094 0.000 2.693 220 L HA 0.523 4.863 4.340 -0.000 0.000 0.235 220 L C 0.541 177.443 176.870 0.054 0.000 1.127 220 L CA -0.079 54.724 54.840 -0.062 0.000 0.914 220 L CB 0.057 42.087 42.059 -0.047 0.000 1.193 220 L HN 0.740 nan 8.230 nan 0.000 0.502 221 A N -0.688 122.175 122.820 0.071 0.000 2.581 221 A HA 0.266 4.586 4.320 -0.000 0.000 0.294 221 A C -0.103 177.499 177.584 0.029 0.000 1.035 221 A CA -0.605 51.515 52.037 0.137 0.000 0.684 221 A CB 0.505 19.630 19.000 0.207 0.000 1.282 221 A HN -0.055 nan 8.150 nan 0.000 0.417 222 L N 0.141 121.349 121.223 -0.024 0.000 2.141 222 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 222 L C 2.398 179.285 176.870 0.027 0.000 1.094 222 L CA 2.000 56.832 54.840 -0.013 0.000 0.763 222 L CB -0.172 41.855 42.059 -0.052 0.000 0.908 222 L HN 1.036 nan 8.230 nan 0.000 0.437 223 Q N -0.720 119.100 119.800 0.034 0.000 2.096 223 Q HA -0.262 4.077 4.340 -0.000 0.000 0.204 223 Q C 2.162 178.215 176.000 0.088 0.000 0.982 223 Q CA 1.512 57.348 55.803 0.056 0.000 0.850 223 Q CB -0.201 28.568 28.738 0.051 0.000 0.901 223 Q HN 0.369 nan 8.270 nan 0.000 0.422 224 Q N -0.291 119.554 119.800 0.076 0.000 2.046 224 Q HA -0.104 4.236 4.340 -0.000 0.000 0.200 224 Q C 2.012 178.082 176.000 0.117 0.000 0.975 224 Q CA 1.674 57.535 55.803 0.095 0.000 0.836 224 Q CB -0.207 28.564 28.738 0.055 0.000 0.896 224 Q HN 0.406 nan 8.270 nan 0.000 0.428 225 T N 1.433 116.026 114.554 0.065 0.000 2.684 225 T HA -0.179 4.171 4.350 -0.000 0.000 0.267 225 T C 1.810 176.565 174.700 0.092 0.000 1.036 225 T CA 1.680 63.811 62.100 0.052 0.000 1.148 225 T CB -0.244 68.638 68.868 0.022 0.000 0.863 225 T HN 0.340 nan 8.240 nan 0.000 0.436 226 M N -0.138 119.524 119.600 0.102 0.000 2.080 226 M HA -0.166 4.314 4.480 -0.000 0.000 0.260 226 M C 2.151 178.503 176.300 0.086 0.000 1.068 226 M CA 1.736 57.090 55.300 0.090 0.000 1.109 226 M CB -0.311 32.336 32.600 0.079 0.000 1.342 226 M HN 0.325 nan 8.290 nan 0.000 0.405 227 Y N 1.465 121.773 120.300 0.014 0.000 2.128 227 Y HA -0.274 4.276 4.550 -0.000 0.000 0.284 227 Y C 2.171 178.076 175.900 0.009 0.000 1.154 227 Y CA 2.131 60.237 58.100 0.010 0.000 1.149 227 Y CB -0.288 38.178 38.460 0.009 0.000 0.976 227 Y HN 0.317 nan 8.280 nan 0.000 0.505 228 E N -0.040 120.161 120.200 0.001 0.000 2.110 228 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 228 E C 2.272 178.810 176.600 -0.104 0.000 0.988 228 E CA 1.672 58.030 56.400 -0.070 0.000 0.804 228 E CB -0.491 29.225 29.700 0.027 0.000 0.745 228 E HN 0.614 nan 8.360 nan 0.000 0.458 229 M N -0.049 119.521 119.600 -0.049 0.000 2.086 229 M HA -0.098 4.382 4.480 -0.000 0.000 0.261 229 M C 2.379 178.620 176.300 -0.099 0.000 1.067 229 M CA 1.891 57.165 55.300 -0.043 0.000 1.116 229 M CB -0.578 32.028 32.600 0.010 0.000 1.348 229 M HN 0.146 nan 8.290 nan 0.000 0.407 230 G N -0.321 108.403 108.800 -0.127 0.000 2.408 230 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.217 230 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.217 230 G C 1.574 176.354 174.900 -0.200 0.000 1.150 230 G CA 0.774 45.786 45.100 -0.145 0.000 0.776 230 G HN 0.369 nan 8.290 nan 0.000 0.542 231 R N 0.484 120.789 120.500 -0.325 0.000 2.081 231 R HA 0.022 4.362 4.340 -0.000 0.000 0.235 231 R C 2.863 179.062 176.300 -0.167 0.000 1.131 231 R CA 1.484 57.398 56.100 -0.310 0.000 0.960 231 R CB -0.376 29.655 30.300 -0.448 0.000 0.856 231 R HN 0.274 nan 8.270 nan 0.000 0.436 232 A N 0.098 122.834 122.820 -0.140 0.000 1.908 232 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 232 A C 2.235 179.769 177.584 -0.083 0.000 1.181 232 A CA 1.756 53.735 52.037 -0.096 0.000 0.627 232 A CB -0.559 18.393 19.000 -0.080 0.000 0.818 232 A HN 0.233 nan 8.150 nan 0.000 0.445 233 V N 0.531 120.390 119.914 -0.093 0.000 2.270 233 V HA -0.224 3.895 4.120 -0.000 0.000 0.245 233 V C 2.441 178.527 176.094 -0.013 0.000 1.043 233 V CA 1.730 63.990 62.300 -0.066 0.000 1.014 233 V CB -0.659 31.060 31.823 -0.173 0.000 0.645 233 V HN 0.512 nan 8.190 nan 0.000 0.447 234 I N 0.231 120.776 120.570 -0.042 0.000 2.226 234 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 234 I C 2.493 178.603 176.117 -0.011 0.000 1.100 234 I CA 1.617 62.911 61.300 -0.010 0.000 1.374 234 I CB -1.302 36.684 38.000 -0.023 0.000 1.057 234 I HN 0.469 nan 8.210 nan 0.000 0.413 235 E N 0.092 120.266 120.200 -0.043 0.000 2.204 235 E HA -0.140 4.210 4.350 -0.000 0.000 0.194 235 E C 1.948 178.504 176.600 -0.072 0.000 0.989 235 E CA 1.507 57.878 56.400 -0.048 0.000 0.824 235 E CB 0.016 29.683 29.700 -0.056 0.000 0.756 235 E HN 0.470 nan 8.360 nan 0.000 0.477 236 T N -0.829 113.661 114.554 -0.106 0.000 3.031 236 T HA 0.008 4.357 4.350 -0.000 0.000 0.254 236 T C 0.015 174.486 174.700 -0.382 0.000 1.060 236 T CA 0.560 62.513 62.100 -0.246 0.000 1.135 236 T CB 0.043 68.718 68.868 -0.322 0.000 0.896 236 T HN 0.122 nan 8.240 nan 0.000 0.472 237 H N 0.714 119.762 119.070 -0.036 0.000 2.685 237 H HA 0.304 4.860 4.556 -0.000 0.000 0.307 237 H C -1.994 173.350 175.328 0.026 0.000 1.017 237 H CA -1.996 54.051 56.048 -0.002 0.000 1.237 237 H CB 1.600 31.364 29.762 0.004 0.000 1.409 237 H HN -0.031 nan 8.280 nan 0.000 0.488 238 P HA -0.194 nan 4.420 nan 0.000 0.218 238 P C 1.284 178.657 177.300 0.123 0.000 1.149 238 P CA 1.013 64.164 63.100 0.086 0.000 0.817 238 P CB 0.434 32.164 31.700 0.049 0.000 0.785 239 E N -0.326 119.976 120.200 0.169 0.000 2.516 239 E HA -0.057 4.293 4.350 -0.000 0.000 0.199 239 E C 0.387 177.169 176.600 0.304 0.000 1.069 239 E CA 0.495 57.019 56.400 0.206 0.000 0.876 239 E CB -0.444 29.363 29.700 0.179 0.000 0.843 239 E HN 0.315 nan 8.360 nan 0.000 0.530 240 I N 2.038 122.759 120.570 0.251 0.000 2.339 240 I HA 0.097 4.267 4.170 -0.000 0.000 0.290 240 I C 0.277 176.480 176.117 0.144 0.000 0.994 240 I CA -0.557 60.866 61.300 0.204 0.000 1.191 240 I CB 1.550 39.634 38.000 0.141 0.000 1.343 240 I HN -0.262 nan 8.210 nan 0.000 0.458 241 D N 4.253 124.736 120.400 0.138 0.000 2.240 241 D HA 0.010 4.650 4.640 -0.000 0.000 0.206 241 D C 0.183 176.557 176.300 0.124 0.000 0.963 241 D CA 1.020 55.091 54.000 0.119 0.000 0.863 241 D CB 0.507 41.375 40.800 0.113 0.000 0.973 241 D HN 0.729 nan 8.370 nan 0.000 0.501 242 E N -0.854 119.442 120.200 0.160 0.000 2.416 242 E HA 0.466 4.816 4.350 -0.000 0.000 0.280 242 E C -1.283 175.441 176.600 0.207 0.000 1.055 242 E CA -0.870 55.622 56.400 0.154 0.000 0.825 242 E CB 1.789 31.587 29.700 0.164 0.000 1.312 242 E HN -0.051 nan 8.360 nan 0.000 0.452 243 I N 0.491 121.137 120.570 0.127 0.000 2.607 243 I HA 0.436 4.606 4.170 -0.000 0.000 0.290 243 I C -1.737 174.391 176.117 0.018 0.000 1.129 243 I CA -0.687 60.712 61.300 0.166 0.000 1.042 243 I CB 1.614 39.694 38.000 0.134 0.000 1.242 243 I HN 0.500 nan 8.210 nan 0.000 0.421 244 K N 8.040 128.419 120.400 -0.035 0.000 2.206 244 K HA 0.670 4.990 4.320 -0.000 0.000 0.264 244 K C -1.191 175.390 176.600 -0.032 0.000 0.967 244 K CA -0.667 55.517 56.287 -0.172 0.000 0.844 244 K CB 2.230 34.429 32.500 -0.500 0.000 1.099 244 K HN 0.569 nan 8.250 nan 0.000 0.441 245 M N 0.940 120.522 119.600 -0.031 0.000 2.530 245 M HA 0.251 4.731 4.480 -0.000 0.000 0.307 245 M C -0.760 175.536 176.300 -0.006 0.000 1.161 245 M CA -0.663 54.642 55.300 0.008 0.000 0.903 245 M CB 2.481 35.093 32.600 0.020 0.000 1.711 245 M HN 0.429 nan 8.290 nan 0.000 0.451 246 S N 3.730 119.433 115.700 0.005 0.000 2.745 246 S HA 0.637 5.107 4.470 -0.000 0.000 0.283 246 S C -1.461 173.139 174.600 -0.000 0.000 1.170 246 S CA -0.663 57.539 58.200 0.004 0.000 1.119 246 S CB 0.327 63.533 63.200 0.010 0.000 1.035 246 S HN 0.649 nan 8.310 nan 0.000 0.483 247 L N 6.911 128.133 121.223 -0.002 0.000 2.298 247 L HA 0.578 4.918 4.340 -0.000 0.000 0.284 247 L C -2.224 174.638 176.870 -0.013 0.000 1.013 247 L CA -2.096 52.732 54.840 -0.020 0.000 0.824 247 L CB 1.998 44.049 42.059 -0.014 0.000 1.221 247 L HN 0.433 nan 8.230 nan 0.000 0.418 248 P HA 0.106 nan 4.420 nan 0.000 0.281 248 P C -1.080 176.175 177.300 -0.074 0.000 1.249 248 P CA -0.589 62.514 63.100 0.004 0.000 0.810 248 P CB 1.347 32.975 31.700 -0.120 0.000 1.008 249 N N 2.454 121.093 118.700 -0.101 0.000 2.589 249 N HA 0.070 4.810 4.740 -0.000 0.000 0.232 249 N C -0.415 174.850 175.510 -0.408 0.000 1.015 249 N CA -0.230 52.679 53.050 -0.235 0.000 0.931 249 N CB 0.222 38.548 38.487 -0.268 0.000 1.150 249 N HN 0.146 nan 8.380 nan 0.000 0.512 250 K N 3.265 123.507 120.400 -0.262 0.000 2.237 250 K HA 0.054 4.374 4.320 -0.000 0.000 0.283 250 K C -0.272 176.223 176.600 -0.175 0.000 1.080 250 K CA -0.228 55.928 56.287 -0.218 0.000 0.965 250 K CB -0.181 32.272 32.500 -0.078 0.000 1.098 250 K HN 0.524 nan 8.250 nan 0.000 0.434 251 H N 1.827 120.791 119.070 -0.177 0.000 3.004 251 H HA 0.012 4.568 4.556 -0.000 0.000 0.316 251 H C -0.364 174.618 175.328 -0.577 0.000 1.014 251 H CA 0.320 56.098 56.048 -0.450 0.000 1.454 251 H CB 0.214 29.514 29.762 -0.770 0.000 1.472 251 H HN 0.387 nan 8.280 nan 0.000 0.571 252 H N 3.447 122.272 119.070 -0.408 0.000 2.786 252 H HA 0.173 4.729 4.556 -0.000 0.000 0.284 252 H C -0.868 174.446 175.328 -0.023 0.000 1.104 252 H CA -0.633 55.289 56.048 -0.211 0.000 1.339 252 H CB -0.145 29.475 29.762 -0.236 0.000 1.427 252 H HN 0.452 nan 8.280 nan 0.000 0.497 253 F N 2.303 122.435 119.950 0.303 0.000 2.427 253 F HA 0.092 4.619 4.527 -0.000 0.000 0.352 253 F C 0.532 176.530 175.800 0.330 0.000 1.100 253 F CA -0.844 57.343 58.000 0.312 0.000 1.191 253 F CB 0.478 39.626 39.000 0.248 0.000 1.128 253 F HN 0.349 nan 8.300 nan 0.000 0.533 254 L N 5.374 126.821 121.223 0.373 0.000 2.456 254 L HA 0.226 4.565 4.340 -0.000 0.000 0.277 254 L C -0.324 176.570 176.870 0.041 0.000 1.124 254 L CA 0.121 54.919 54.840 -0.071 0.000 0.880 254 L CB -0.088 41.936 42.059 -0.059 0.000 1.192 254 L HN 0.352 nan 8.230 nan 0.000 0.463 255 V N 4.420 124.335 119.914 0.002 0.000 2.655 255 V HA 0.030 4.150 4.120 -0.000 0.000 0.300 255 V C 0.299 176.408 176.094 0.025 0.000 1.044 255 V CA -0.382 61.960 62.300 0.070 0.000 1.095 255 V CB 0.967 32.849 31.823 0.100 0.000 0.952 255 V HN 0.748 nan 8.190 nan 0.000 0.485 256 D N 3.944 124.357 120.400 0.022 0.000 2.336 256 D HA 0.219 4.859 4.640 -0.000 0.000 0.249 256 D C 0.561 176.822 176.300 -0.065 0.000 1.213 256 D CA 0.106 54.085 54.000 -0.035 0.000 0.870 256 D CB 0.809 41.568 40.800 -0.068 0.000 1.076 256 D HN 0.450 nan 8.370 nan 0.000 0.483 257 L N 2.928 124.126 121.223 -0.042 0.000 2.616 257 L HA 0.048 4.388 4.340 -0.000 0.000 0.229 257 L C 2.012 178.782 176.870 -0.167 0.000 1.110 257 L CA -0.213 54.633 54.840 0.010 0.000 0.884 257 L CB 0.036 42.183 42.059 0.148 0.000 1.115 257 L HN 0.337 nan 8.230 nan 0.000 0.481 258 Q N 0.584 120.276 119.800 -0.180 0.000 2.197 258 Q HA -0.170 4.170 4.340 -0.000 0.000 0.207 258 Q C -0.444 175.391 176.000 -0.275 0.000 0.984 258 Q CA 1.541 57.245 55.803 -0.165 0.000 0.869 258 Q CB -1.442 27.224 28.738 -0.119 0.000 0.906 258 Q HN 0.427 nan 8.270 nan 0.000 0.426 259 P HA -0.092 nan 4.420 nan 0.000 0.230 259 P C 0.228 177.216 177.300 -0.520 0.000 1.158 259 P CA 0.973 63.712 63.100 -0.602 0.000 0.769 259 P CB -0.207 30.987 31.700 -0.843 0.000 0.807 260 F N -2.712 117.233 119.950 -0.009 0.000 2.654 260 F HA 0.433 4.960 4.527 -0.000 0.000 0.303 260 F C 1.536 177.333 175.800 -0.005 0.000 1.099 260 F CA -0.218 57.777 58.000 -0.007 0.000 1.270 260 F CB -0.077 38.919 39.000 -0.008 0.000 1.024 260 F HN -0.116 nan 8.300 nan 0.000 0.548 261 G N 1.025 109.860 108.800 0.058 0.000 2.143 261 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.248 261 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.248 261 G C -0.153 174.775 174.900 0.047 0.000 0.991 261 G CA -0.109 45.016 45.100 0.042 0.000 0.689 261 G HN 0.448 nan 8.290 nan 0.000 0.522 262 Q N 0.207 120.042 119.800 0.058 0.000 2.399 262 Q HA 0.569 4.909 4.340 -0.000 0.000 0.276 262 Q C -0.564 175.452 176.000 0.027 0.000 1.098 262 Q CA -0.806 55.030 55.803 0.054 0.000 0.827 262 Q CB 1.880 30.672 28.738 0.090 0.000 1.386 262 Q HN 0.415 nan 8.270 nan 0.000 0.443 263 D N 0.131 120.544 120.400 0.021 0.000 2.478 263 D HA 0.217 4.857 4.640 -0.000 0.000 0.263 263 D C -0.582 175.722 176.300 0.008 0.000 1.153 263 D CA -0.606 53.399 54.000 0.008 0.000 1.038 263 D CB 0.783 41.588 40.800 0.008 0.000 1.120 263 D HN 0.378 nan 8.370 nan 0.000 0.564 264 N N 0.058 118.753 118.700 -0.008 0.000 2.675 264 N HA 0.219 4.959 4.740 -0.000 0.000 0.254 264 N C -2.639 172.850 175.510 -0.034 0.000 1.224 264 N CA -1.523 51.508 53.050 -0.032 0.000 0.777 264 N CB 1.311 39.758 38.487 -0.066 0.000 1.256 264 N HN 0.149 nan 8.380 nan 0.000 0.531 265 P HA 0.164 nan 4.420 nan 0.000 0.232 265 P C -0.796 176.527 177.300 0.038 0.000 1.738 265 P CA 0.024 63.136 63.100 0.020 0.000 0.948 265 P CB -0.561 31.157 31.700 0.031 0.000 1.943 266 N N 0.973 119.677 118.700 0.007 0.000 2.740 266 N HA -0.149 4.591 4.740 -0.000 0.000 0.248 266 N C 0.440 176.050 175.510 0.167 0.000 1.062 266 N CA 0.889 53.992 53.050 0.088 0.000 0.704 266 N CB -1.211 37.408 38.487 0.220 0.000 0.968 266 N HN 0.556 nan 8.380 nan 0.000 0.547 267 E N -0.928 119.253 120.200 -0.032 0.000 2.414 267 E HA 0.125 4.475 4.350 -0.000 0.000 0.208 267 E C 0.100 176.747 176.600 0.078 0.000 0.820 267 E CA 0.262 56.733 56.400 0.119 0.000 1.143 267 E CB 0.816 30.562 29.700 0.078 0.000 1.150 267 E HN 0.056 nan 8.360 nan 0.000 0.540 268 V N 2.680 122.470 119.914 -0.206 0.000 2.347 268 V HA 0.344 4.464 4.120 -0.000 0.000 0.280 268 V C -0.854 175.072 176.094 -0.279 0.000 1.021 268 V CA -0.366 61.883 62.300 -0.085 0.000 0.847 268 V CB 0.283 32.094 31.823 -0.020 0.000 0.990 268 V HN 0.020 nan 8.190 nan 0.000 0.444 269 F N 3.289 123.340 119.950 0.168 0.000 2.593 269 F HA 0.535 5.062 4.527 -0.000 0.000 0.320 269 F C -0.423 175.526 175.800 0.247 0.000 1.060 269 F CA -1.096 57.032 58.000 0.212 0.000 0.940 269 F CB 1.786 40.914 39.000 0.213 0.000 1.268 269 F HN 0.500 nan 8.300 nan 0.000 0.475 270 Y N 1.440 121.939 120.300 0.332 0.000 2.334 270 Y HA 0.725 5.275 4.550 -0.000 0.000 0.336 270 Y C -0.739 175.236 175.900 0.125 0.000 0.960 270 Y CA -1.155 57.075 58.100 0.217 0.000 1.164 270 Y CB 1.045 39.648 38.460 0.238 0.000 1.155 270 Y HN 0.725 nan 8.280 nan 0.000 0.478 271 A N 5.977 128.641 122.820 -0.259 0.000 2.506 271 A HA 0.659 4.978 4.320 -0.000 0.000 0.320 271 A C 0.064 177.236 177.584 -0.687 0.000 1.424 271 A CA -0.122 51.519 52.037 -0.660 0.000 1.044 271 A CB -0.801 17.887 19.000 -0.521 0.000 1.140 271 A HN 0.965 nan 8.150 nan 0.000 0.538 272 A N 2.328 124.645 122.820 -0.838 0.000 2.371 272 A HA 0.449 4.769 4.320 -0.000 0.000 0.257 272 A C 0.573 178.056 177.584 -0.168 0.000 1.089 272 A CA -0.303 51.429 52.037 -0.508 0.000 0.794 272 A CB 0.231 19.134 19.000 -0.162 0.000 1.029 272 A HN 0.740 nan 8.150 nan 0.000 0.488 273 D N 0.616 121.006 120.400 -0.016 0.000 2.154 273 D HA 0.068 4.708 4.640 -0.000 0.000 0.211 273 D C 0.523 176.899 176.300 0.125 0.000 0.977 273 D CA 1.293 55.306 54.000 0.022 0.000 0.869 273 D CB 0.096 40.928 40.800 0.054 0.000 1.022 273 D HN 0.616 nan 8.370 nan 0.000 0.461 274 R N 0.329 120.936 120.500 0.177 0.000 2.771 274 R HA 0.475 4.815 4.340 -0.000 0.000 0.274 274 R C -2.191 174.224 176.300 0.193 0.000 0.987 274 R CA -1.308 54.936 56.100 0.240 0.000 0.908 274 R CB 2.062 32.480 30.300 0.197 0.000 1.213 274 R HN 0.061 nan 8.270 nan 0.000 0.468 275 P HA 0.265 nan 4.420 nan 0.000 0.282 275 P C -1.479 175.952 177.300 0.219 0.000 1.287 275 P CA -0.291 62.865 63.100 0.093 0.000 0.792 275 P CB 0.520 32.225 31.700 0.010 0.000 1.163 276 Y N -3.941 116.391 120.300 0.054 0.000 2.571 276 Y HA 0.645 5.195 4.550 -0.000 0.000 0.341 276 Y C 0.047 175.906 175.900 -0.068 0.000 1.076 276 Y CA -1.506 56.547 58.100 -0.078 0.000 1.029 276 Y CB 0.474 38.840 38.460 -0.156 0.000 1.308 276 Y HN 0.542 nan 8.280 nan 0.000 0.461 277 G N 1.481 110.257 108.800 -0.039 0.000 2.527 277 G HA2 0.422 4.382 3.960 -0.000 0.000 0.248 277 G HA3 0.422 4.382 3.960 -0.000 0.000 0.248 277 G C -1.670 173.248 174.900 0.030 0.000 1.231 277 G CA -0.443 44.637 45.100 -0.032 0.000 0.838 277 G HN 0.772 nan 8.290 nan 0.000 0.570 278 L N 2.125 123.346 121.223 -0.003 0.000 2.457 278 L HA 0.560 4.900 4.340 -0.000 0.000 0.266 278 L C -1.238 175.634 176.870 0.003 0.000 0.979 278 L CA -0.720 54.143 54.840 0.040 0.000 0.857 278 L CB 1.519 43.599 42.059 0.035 0.000 1.213 278 L HN 0.308 nan 8.230 nan 0.000 0.418 279 I N 4.253 124.824 120.570 0.002 0.000 2.339 279 I HA 0.477 4.647 4.170 -0.000 0.000 0.290 279 I C -0.218 175.901 176.117 0.003 0.000 0.994 279 I CA -0.069 61.229 61.300 -0.004 0.000 1.191 279 I CB 1.585 39.580 38.000 -0.010 0.000 1.343 279 I HN 0.563 nan 8.210 nan 0.000 0.458 280 E N 5.068 125.268 120.200 -0.000 0.000 2.293 280 E HA 0.916 5.266 4.350 -0.000 0.000 0.270 280 E C -1.180 175.413 176.600 -0.012 0.000 0.879 280 E CA -1.166 55.229 56.400 -0.008 0.000 0.756 280 E CB 2.681 32.371 29.700 -0.016 0.000 1.208 280 E HN 0.607 nan 8.360 nan 0.000 0.428 281 A N 1.364 124.171 122.820 -0.022 0.000 2.608 281 A HA 0.646 4.966 4.320 -0.000 0.000 0.292 281 A C -1.161 176.390 177.584 -0.056 0.000 1.066 281 A CA -0.726 51.298 52.037 -0.021 0.000 0.676 281 A CB 2.020 21.037 19.000 0.028 0.000 1.277 281 A HN 0.395 nan 8.150 nan 0.000 0.413 282 T N 2.166 116.681 114.554 -0.064 0.000 2.792 282 T HA 0.559 4.909 4.350 -0.000 0.000 0.280 282 T C -0.527 174.158 174.700 -0.025 0.000 0.990 282 T CA -0.222 61.816 62.100 -0.103 0.000 0.960 282 T CB 0.521 69.290 68.868 -0.165 0.000 0.939 282 T HN 0.416 nan 8.240 nan 0.000 0.439 283 I N 3.854 124.414 120.570 -0.017 0.000 2.339 283 I HA 0.397 4.567 4.170 -0.000 0.000 0.290 283 I C 0.268 176.392 176.117 0.012 0.000 0.994 283 I CA -0.609 60.695 61.300 0.007 0.000 1.191 283 I CB 1.351 39.321 38.000 -0.051 0.000 1.343 283 I HN 0.598 nan 8.210 nan 0.000 0.458 284 Q N 4.153 123.973 119.800 0.034 0.000 2.399 284 Q HA 0.505 4.845 4.340 -0.000 0.000 0.276 284 Q C -0.274 175.756 176.000 0.049 0.000 1.098 284 Q CA -0.986 54.846 55.803 0.047 0.000 0.827 284 Q CB 3.096 31.866 28.738 0.053 0.000 1.386 284 Q HN 0.440 nan 8.270 nan 0.000 0.443 285 R N 1.622 122.156 120.500 0.056 0.000 2.298 285 R HA 0.059 4.399 4.340 -0.000 0.000 0.310 285 R C -0.499 175.834 176.300 0.054 0.000 1.068 285 R CA -0.323 55.808 56.100 0.052 0.000 0.957 285 R CB 0.634 30.969 30.300 0.059 0.000 1.003 285 R HN 0.536 nan 8.270 nan 0.000 0.454 286 E N 3.157 123.386 120.200 0.049 0.000 2.585 286 E HA -0.006 4.344 4.350 -0.000 0.000 0.252 286 E C 0.773 177.401 176.600 0.047 0.000 0.981 286 E CA 1.903 58.332 56.400 0.048 0.000 0.943 286 E CB 0.161 29.887 29.700 0.043 0.000 0.923 286 E HN 0.800 nan 8.360 nan 0.000 0.486 287 G N 3.036 111.866 108.800 0.049 0.000 2.254 287 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.225 287 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.225 287 G C 0.409 175.345 174.900 0.059 0.000 1.003 287 G CA 0.261 45.391 45.100 0.050 0.000 0.622 287 G HN 1.117 nan 8.290 nan 0.000 0.507 288 S N 0.446 116.186 115.700 0.068 0.000 2.587 288 S HA 0.455 4.925 4.470 -0.000 0.000 0.260 288 S C 0.601 175.257 174.600 0.094 0.000 1.353 288 S CA 0.525 58.774 58.200 0.083 0.000 0.995 288 S CB 1.047 64.302 63.200 0.091 0.000 0.912 288 S HN 0.834 nan 8.310 nan 0.000 0.568 289 R N -0.045 120.525 120.500 0.117 0.000 2.623 289 R HA 0.323 4.663 4.340 -0.000 0.000 0.271 289 R C 1.212 177.598 176.300 0.143 0.000 1.043 289 R CA 0.466 56.649 56.100 0.138 0.000 1.083 289 R CB 0.042 30.457 30.300 0.192 0.000 0.974 289 R HN 0.830 nan 8.270 nan 0.000 0.436 290 A N 2.813 125.706 122.820 0.121 0.000 1.903 290 A HA -0.041 4.279 4.320 -0.000 0.000 0.213 290 A C 0.507 178.165 177.584 0.124 0.000 1.185 290 A CA 1.318 53.416 52.037 0.102 0.000 0.628 290 A CB 0.131 19.173 19.000 0.070 0.000 0.830 290 A HN 0.795 nan 8.150 nan 0.000 0.446 291 D N -1.355 119.137 120.400 0.153 0.000 2.552 291 D HA 0.270 4.909 4.640 -0.000 0.000 0.285 291 D C -0.601 175.836 176.300 0.229 0.000 1.206 291 D CA -0.425 53.685 54.000 0.183 0.000 0.826 291 D CB -0.216 40.647 40.800 0.106 0.000 1.179 291 D HN 0.372 nan 8.370 nan 0.000 0.508 292 H N 1.494 120.720 119.070 0.261 0.000 2.964 292 H HA 0.136 4.692 4.556 -0.000 0.000 0.328 292 H C -1.502 173.905 175.328 0.132 0.000 1.030 292 H CA -0.900 55.249 56.048 0.168 0.000 1.445 292 H CB 1.305 31.140 29.762 0.122 0.000 1.449 292 H HN 0.196 nan 8.280 nan 0.000 0.581 293 P HA -0.194 nan 4.420 nan 0.000 0.218 293 P C 1.616 178.871 177.300 -0.075 0.000 1.146 293 P CA 1.130 64.129 63.100 -0.169 0.000 0.813 293 P CB 0.084 31.633 31.700 -0.253 0.000 0.778 294 I N -2.115 118.428 120.570 -0.044 0.000 2.361 294 I HA -0.202 3.968 4.170 -0.000 0.000 0.251 294 I C 1.492 177.526 176.117 -0.139 0.000 1.133 294 I CA 1.371 62.614 61.300 -0.095 0.000 1.413 294 I CB -0.178 37.731 38.000 -0.153 0.000 1.073 294 I HN -0.001 nan 8.210 nan 0.000 0.424 295 W N -0.317 121.031 121.300 0.081 0.000 2.519 295 W HA -0.118 4.542 4.660 -0.000 0.000 0.266 295 W C 2.848 179.375 176.519 0.012 0.000 1.253 295 W CA 0.687 58.056 57.345 0.039 0.000 1.274 295 W CB -0.214 29.275 29.460 0.049 0.000 1.114 295 W HN 0.082 nan 8.180 nan 0.000 0.596 296 S N 0.123 115.941 115.700 0.197 0.000 2.355 296 S HA 0.101 4.571 4.470 -0.000 0.000 0.216 296 S C 1.174 175.806 174.600 0.053 0.000 1.037 296 S CA 1.479 59.745 58.200 0.110 0.000 0.955 296 S CB -1.039 62.204 63.200 0.072 0.000 0.877 296 S HN 0.455 nan 8.310 nan 0.000 0.488 297 N N 0.000 118.709 118.700 0.014 0.000 1.763 297 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 297 N CA 0.000 53.037 53.050 -0.021 0.000 0.885 297 N CB 0.000 38.472 38.487 -0.025 0.000 1.341 297 N HN 0.000 nan 8.380 nan 0.000 0.667