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 2yzd_1_E 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 0.000 174.696 174.700 -0.007 0.000 1.109 11 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 11 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 12 K N 2.219 122.614 120.400 -0.007 0.000 2.273 12 K HA 0.730 5.051 4.320 0.000 0.000 0.287 12 K C -0.181 176.413 176.600 -0.010 0.000 1.089 12 K CA -0.325 55.957 56.287 -0.008 0.000 0.909 12 K CB 0.249 32.744 32.500 -0.008 0.000 1.123 12 K HN 0.682 nan 8.250 nan 0.000 0.473 13 V N 2.563 122.471 119.914 -0.011 0.000 2.472 13 V HA 0.669 4.789 4.120 0.000 0.000 0.290 13 V C 0.282 176.367 176.094 -0.016 0.000 1.037 13 V CA -0.556 61.736 62.300 -0.012 0.000 0.908 13 V CB 1.313 33.129 31.823 -0.011 0.000 0.985 13 V HN 0.830 nan 8.190 nan 0.000 0.454 14 V N 3.072 122.974 119.914 -0.020 0.000 3.007 14 V HA 0.624 4.744 4.120 0.000 0.000 0.311 14 V C -0.774 175.296 176.094 -0.039 0.000 1.120 14 V CA -0.966 61.319 62.300 -0.026 0.000 0.980 14 V CB 2.145 33.954 31.823 -0.024 0.000 1.033 14 V HN 0.735 nan 8.190 nan 0.000 0.429 15 L N 3.470 124.660 121.223 -0.056 0.000 2.278 15 L HA 0.677 5.017 4.340 0.000 0.000 0.287 15 L C 0.898 177.717 176.870 -0.085 0.000 1.072 15 L CA 0.436 55.217 54.840 -0.098 0.000 0.819 15 L CB 0.538 42.505 42.059 -0.153 0.000 1.176 15 L HN 1.118 nan 8.230 nan 0.000 0.435 16 G N 3.993 112.748 108.800 -0.075 0.000 2.666 16 G HA2 0.164 4.125 3.960 0.000 0.000 0.207 16 G HA3 0.164 4.125 3.960 0.000 0.000 0.207 16 G C -0.459 174.409 174.900 -0.053 0.000 1.481 16 G CA -0.506 44.564 45.100 -0.051 0.000 1.071 16 G HN 0.671 nan 8.290 nan 0.000 0.572 17 Q N 0.200 119.983 119.800 -0.029 0.000 2.349 17 Q HA 0.234 4.574 4.340 0.000 0.000 0.287 17 Q C -0.319 175.671 176.000 -0.016 0.000 1.044 17 Q CA 0.814 56.609 55.803 -0.014 0.000 0.918 17 Q CB 0.370 29.104 28.738 -0.007 0.000 1.242 17 Q HN 0.671 nan 8.270 nan 0.000 0.405 18 N N 0.048 118.761 118.700 0.021 0.000 2.710 18 N HA 0.414 5.155 4.740 0.000 0.000 0.257 18 N C -1.916 173.665 175.510 0.119 0.000 1.327 18 N CA -0.934 52.145 53.050 0.049 0.000 0.861 18 N CB 1.481 39.962 38.487 -0.009 0.000 1.532 18 N HN 0.562 nan 8.380 nan 0.000 0.499 19 Q N -0.850 119.013 119.800 0.106 0.000 2.527 19 Q HA 0.513 4.853 4.340 0.000 0.000 0.280 19 Q C -1.946 174.087 176.000 0.055 0.000 0.977 19 Q CA -1.111 54.729 55.803 0.063 0.000 0.837 19 Q CB 1.866 30.570 28.738 -0.058 0.000 1.454 19 Q HN 0.829 nan 8.270 nan 0.000 0.387 20 Y N -1.324 118.837 120.300 -0.231 0.000 2.592 20 Y HA 0.870 5.420 4.550 0.000 0.000 0.334 20 Y C -0.809 174.919 175.900 -0.287 0.000 1.136 20 Y CA 0.033 57.981 58.100 -0.252 0.000 1.042 20 Y CB 1.435 39.716 38.460 -0.297 0.000 1.325 20 Y HN 1.119 nan 8.280 nan 0.000 0.457 21 G N 1.906 110.440 108.800 -0.443 0.000 2.348 21 G HA2 0.401 4.361 3.960 0.000 0.000 0.296 21 G HA3 0.401 4.361 3.960 0.000 0.000 0.296 21 G C -2.187 172.574 174.900 -0.231 0.000 1.258 21 G CA -1.248 43.553 45.100 -0.498 0.000 0.868 21 G HN 0.613 nan 8.290 nan 0.000 0.488 22 K N 0.388 120.664 120.400 -0.206 0.000 2.240 22 K HA 0.771 5.091 4.320 0.000 0.000 0.271 22 K C 0.095 176.631 176.600 -0.106 0.000 1.018 22 K CA 0.159 56.379 56.287 -0.111 0.000 0.874 22 K CB 1.078 33.536 32.500 -0.071 0.000 1.098 22 K HN 0.939 nan 8.250 nan 0.000 0.458 23 A N 3.598 126.372 122.820 -0.076 0.000 2.306 23 A HA 0.421 4.741 4.320 0.000 0.000 0.330 23 A C -0.789 176.777 177.584 -0.030 0.000 1.146 23 A CA -0.401 51.597 52.037 -0.065 0.000 0.827 23 A CB 0.116 19.080 19.000 -0.061 0.000 1.178 23 A HN 0.932 nan 8.150 nan 0.000 0.490 24 E N -0.300 119.887 120.200 -0.020 0.000 2.240 24 E HA -0.131 4.220 4.350 0.000 0.000 0.194 24 E C -0.876 175.742 176.600 0.030 0.000 1.385 24 E CA 0.378 56.785 56.400 0.012 0.000 0.686 24 E CB -1.411 28.303 29.700 0.023 0.000 1.125 24 E HN 0.376 nan 8.360 nan 0.000 0.359 25 V N 2.494 122.416 119.914 0.012 0.000 2.353 25 V HA 0.111 4.232 4.120 0.000 0.000 0.264 25 V C 0.798 176.918 176.094 0.044 0.000 1.049 25 V CA -0.281 62.029 62.300 0.016 0.000 0.896 25 V CB 0.875 32.644 31.823 -0.089 0.000 1.025 25 V HN 0.217 nan 8.190 nan 0.000 0.475 26 R N 5.135 125.709 120.500 0.124 0.000 2.288 26 R HA 0.335 4.675 4.340 0.000 0.000 0.330 26 R C -0.575 175.848 176.300 0.204 0.000 1.069 26 R CA -0.251 55.944 56.100 0.157 0.000 0.941 26 R CB 0.801 31.188 30.300 0.145 0.000 0.998 26 R HN 0.469 nan 8.270 nan 0.000 0.452 27 L N 3.850 125.165 121.223 0.152 0.000 2.365 27 L HA 0.536 4.876 4.340 0.000 0.000 0.273 27 L C -1.166 175.789 176.870 0.141 0.000 1.000 27 L CA -0.771 54.169 54.840 0.167 0.000 0.819 27 L CB 2.275 44.339 42.059 0.009 0.000 1.284 27 L HN 0.210 nan 8.230 nan 0.000 0.418 28 V N 4.778 124.771 119.914 0.132 0.000 2.482 28 V HA 0.412 4.533 4.120 0.000 0.000 0.295 28 V C -0.598 175.506 176.094 0.017 0.000 1.026 28 V CA -0.744 61.585 62.300 0.049 0.000 0.856 28 V CB 1.966 33.789 31.823 0.000 0.000 1.001 28 V HN 0.764 nan 8.190 nan 0.000 0.424 29 K N 4.448 124.831 120.400 -0.028 0.000 2.307 29 K HA 0.681 5.001 4.320 0.000 0.000 0.263 29 K C -1.258 175.240 176.600 -0.170 0.000 0.973 29 K CA -0.351 55.888 56.287 -0.081 0.000 0.846 29 K CB 1.731 34.163 32.500 -0.113 0.000 1.100 29 K HN 0.392 nan 8.250 nan 0.000 0.438 30 V N 4.091 123.906 119.914 -0.165 0.000 2.394 30 V HA 0.388 4.508 4.120 0.000 0.000 0.282 30 V C -0.322 175.643 176.094 -0.215 0.000 1.031 30 V CA -0.687 61.491 62.300 -0.204 0.000 0.881 30 V CB 1.719 33.422 31.823 -0.199 0.000 0.982 30 V HN 0.852 nan 8.190 nan 0.000 0.451 31 T N 6.150 120.578 114.554 -0.210 0.000 2.753 31 T HA 0.413 4.763 4.350 0.000 0.000 0.297 31 T C 0.381 174.954 174.700 -0.212 0.000 0.981 31 T CA -0.508 61.483 62.100 -0.182 0.000 0.956 31 T CB 0.156 68.940 68.868 -0.141 0.000 0.936 31 T HN 0.802 nan 8.240 nan 0.000 0.463 32 R N 1.919 122.272 120.500 -0.245 0.000 2.718 32 R HA 0.280 4.620 4.340 0.000 0.000 0.307 32 R C -0.240 176.002 176.300 -0.098 0.000 1.244 32 R CA -0.588 55.335 56.100 -0.295 0.000 1.348 32 R CB -0.537 29.340 30.300 -0.704 0.000 1.304 32 R HN 0.336 nan 8.270 nan 0.000 0.663 33 N N 0.787 119.459 118.700 -0.047 0.000 2.207 33 N HA -0.116 4.624 4.740 0.000 0.000 0.182 33 N C 0.850 176.372 175.510 0.021 0.000 1.020 33 N CA 1.510 54.550 53.050 -0.017 0.000 0.858 33 N CB 0.063 38.538 38.487 -0.019 0.000 0.991 33 N HN 0.530 nan 8.380 nan 0.000 0.427 34 T N -3.326 111.257 114.554 0.049 0.000 2.922 34 T HA 0.686 5.036 4.350 0.000 0.000 0.281 34 T C 1.073 175.865 174.700 0.152 0.000 1.005 34 T CA -0.534 61.611 62.100 0.075 0.000 0.982 34 T CB 1.529 70.433 68.868 0.061 0.000 1.158 34 T HN 0.053 nan 8.240 nan 0.000 0.566 35 A N 0.016 122.916 122.820 0.134 0.000 2.168 35 A HA 0.177 4.497 4.320 0.000 0.000 0.215 35 A C 1.609 179.300 177.584 0.178 0.000 1.152 35 A CA 0.491 52.624 52.037 0.159 0.000 0.716 35 A CB -0.628 18.415 19.000 0.072 0.000 0.794 35 A HN 0.665 nan 8.150 nan 0.000 0.465 36 R N 1.552 122.154 120.500 0.170 0.000 2.608 36 R HA 0.178 4.519 4.340 0.000 0.000 0.277 36 R C -0.534 175.940 176.300 0.290 0.000 1.341 36 R CA -0.137 56.060 56.100 0.160 0.000 1.199 36 R CB -1.304 29.055 30.300 0.097 0.000 1.156 36 R HN 0.641 nan 8.270 nan 0.000 0.558 37 H N 1.624 120.803 119.070 0.182 0.000 2.852 37 H HA 0.092 4.648 4.556 0.000 0.000 0.362 37 H C -0.077 175.408 175.328 0.261 0.000 1.122 37 H CA -0.122 56.054 56.048 0.214 0.000 1.419 37 H CB 0.975 30.914 29.762 0.295 0.000 1.401 37 H HN 0.410 nan 8.280 nan 0.000 0.609 38 E N 2.024 122.338 120.200 0.190 0.000 2.256 38 E HA 0.357 4.707 4.350 0.000 0.000 0.267 38 E C -0.548 175.951 176.600 -0.169 0.000 0.892 38 E CA -0.783 55.644 56.400 0.046 0.000 0.775 38 E CB 2.691 32.383 29.700 -0.013 0.000 1.207 38 E HN 0.326 nan 8.360 nan 0.000 0.420 39 I N 1.723 122.094 120.570 -0.332 0.000 2.545 39 I HA 0.298 4.468 4.170 0.000 0.000 0.292 39 I C -0.328 175.639 176.117 -0.249 0.000 1.040 39 I CA -0.570 60.452 61.300 -0.464 0.000 1.068 39 I CB 1.738 39.149 38.000 -0.982 0.000 1.251 39 I HN 0.364 nan 8.210 nan 0.000 0.424 40 Q N 3.612 123.302 119.800 -0.183 0.000 2.304 40 Q HA 0.399 4.739 4.340 0.000 0.000 0.270 40 Q C -1.424 174.602 176.000 0.044 0.000 1.035 40 Q CA -0.693 55.092 55.803 -0.030 0.000 0.781 40 Q CB 2.944 31.637 28.738 -0.075 0.000 1.261 40 Q HN 0.385 nan 8.270 nan 0.000 0.444 41 D N 3.444 123.931 120.400 0.145 0.000 2.549 41 D HA 0.525 5.165 4.640 0.000 0.000 0.251 41 D C -1.391 175.010 176.300 0.168 0.000 1.153 41 D CA -0.233 53.910 54.000 0.238 0.000 0.861 41 D CB 0.958 42.073 40.800 0.526 0.000 1.207 41 D HN 0.441 nan 8.370 nan 0.000 0.543 42 L N 2.692 123.984 121.223 0.116 0.000 2.350 42 L HA 0.533 4.873 4.340 0.000 0.000 0.260 42 L C -0.003 176.914 176.870 0.079 0.000 1.015 42 L CA -1.004 53.817 54.840 -0.031 0.000 0.821 42 L CB 2.435 44.419 42.059 -0.126 0.000 1.370 42 L HN 0.287 nan 8.230 nan 0.000 0.416 43 N N 0.803 119.500 118.700 -0.004 0.000 2.569 43 N HA 0.481 5.221 4.740 0.000 0.000 0.254 43 N C -1.609 173.891 175.510 -0.018 0.000 1.004 43 N CA -0.331 52.772 53.050 0.088 0.000 0.904 43 N CB 1.558 40.165 38.487 0.200 0.000 1.165 43 N HN 0.258 nan 8.380 nan 0.000 0.513 44 V N 2.147 122.053 119.914 -0.012 0.000 2.532 44 V HA 0.485 4.605 4.120 0.000 0.000 0.295 44 V C 0.246 176.320 176.094 -0.034 0.000 1.041 44 V CA -0.324 61.963 62.300 -0.022 0.000 0.926 44 V CB 1.695 33.523 31.823 0.008 0.000 0.992 44 V HN 0.534 nan 8.190 nan 0.000 0.457 45 T N 2.851 117.379 114.554 -0.044 0.000 2.841 45 T HA 0.471 4.822 4.350 0.000 0.000 0.285 45 T C -0.502 174.130 174.700 -0.113 0.000 0.991 45 T CA -0.386 61.663 62.100 -0.085 0.000 0.966 45 T CB 1.512 70.317 68.868 -0.105 0.000 0.962 45 T HN 0.711 nan 8.240 nan 0.000 0.438 46 S N 3.337 118.936 115.700 -0.168 0.000 2.519 46 S HA 0.598 5.069 4.470 0.000 0.000 0.309 46 S C -1.288 173.011 174.600 -0.502 0.000 1.100 46 S CA -0.618 57.416 58.200 -0.277 0.000 1.059 46 S CB 0.789 63.953 63.200 -0.059 0.000 1.008 46 S HN 0.669 nan 8.310 nan 0.000 0.478 47 Q N 3.428 122.760 119.800 -0.781 0.000 2.315 47 Q HA 0.521 4.861 4.340 0.000 0.000 0.273 47 Q C -1.312 174.206 176.000 -0.803 0.000 1.053 47 Q CA -0.732 54.638 55.803 -0.722 0.000 0.817 47 Q CB 2.266 30.690 28.738 -0.522 0.000 1.326 47 Q HN 0.622 nan 8.270 nan 0.000 0.423 48 L N 1.487 122.298 121.223 -0.687 0.000 2.334 48 L HA 0.675 5.015 4.340 0.000 0.000 0.272 48 L C -0.236 176.656 176.870 0.036 0.000 1.020 48 L CA -0.841 53.805 54.840 -0.322 0.000 0.812 48 L CB 1.390 43.318 42.059 -0.219 0.000 1.264 48 L HN 0.408 nan 8.230 nan 0.000 0.439 49 R N 0.489 121.119 120.500 0.217 0.000 2.628 49 R HA 0.794 5.134 4.340 0.000 0.000 0.288 49 R C -0.324 176.130 176.300 0.258 0.000 0.980 49 R CA -0.458 55.829 56.100 0.312 0.000 0.891 49 R CB 2.274 32.631 30.300 0.095 0.000 1.188 49 R HN 0.888 nan 8.270 nan 0.000 0.450 50 G N 0.980 109.840 108.800 0.100 0.000 2.452 50 G HA2 -0.054 3.906 3.960 0.000 0.000 0.224 50 G HA3 -0.054 3.906 3.960 0.000 0.000 0.224 50 G C -1.736 172.912 174.900 -0.420 0.000 1.208 50 G CA -0.658 44.313 45.100 -0.216 0.000 0.946 50 G HN 0.495 nan 8.290 nan 0.000 0.481 51 D N 0.405 120.537 120.400 -0.447 0.000 2.441 51 D HA 0.549 5.189 4.640 0.000 0.000 0.221 51 D C -0.273 175.791 176.300 -0.393 0.000 1.156 51 D CA -0.457 53.394 54.000 -0.248 0.000 0.896 51 D CB -0.319 40.493 40.800 0.022 0.000 1.028 51 D HN 0.208 nan 8.370 nan 0.000 0.509 52 F N 1.953 121.989 119.950 0.144 0.000 2.805 52 F HA 0.188 4.715 4.527 0.000 0.000 0.317 52 F C 1.762 177.620 175.800 0.096 0.000 1.146 52 F CA -0.627 57.437 58.000 0.106 0.000 1.265 52 F CB 0.559 39.671 39.000 0.187 0.000 0.992 52 F HN 0.263 nan 8.300 nan 0.000 0.511 53 E N 2.012 122.271 120.200 0.099 0.000 2.049 53 E HA -0.247 4.103 4.350 0.000 0.000 0.198 53 E C 2.305 178.924 176.600 0.030 0.000 1.007 53 E CA 2.076 58.499 56.400 0.038 0.000 0.809 53 E CB -0.106 29.578 29.700 -0.026 0.000 0.749 53 E HN 0.328 nan 8.360 nan 0.000 0.450 54 A N 0.572 123.353 122.820 -0.065 0.000 1.930 54 A HA 0.006 4.326 4.320 0.000 0.000 0.217 54 A C 2.428 179.965 177.584 -0.077 0.000 1.175 54 A CA 1.943 53.920 52.037 -0.100 0.000 0.627 54 A CB -0.981 17.896 19.000 -0.204 0.000 0.815 54 A HN 0.417 nan 8.150 nan 0.000 0.443 55 A N -0.555 122.227 122.820 -0.064 0.000 1.908 55 A HA -0.197 4.123 4.320 0.000 0.000 0.218 55 A C 1.975 179.464 177.584 -0.159 0.000 1.181 55 A CA 2.087 54.045 52.037 -0.131 0.000 0.627 55 A CB -0.812 18.088 19.000 -0.167 0.000 0.818 55 A HN 0.674 nan 8.150 nan 0.000 0.445 56 H N -0.683 118.340 119.070 -0.077 0.000 2.372 56 H HA -0.016 4.540 4.556 0.000 0.000 0.301 56 H C 2.550 177.843 175.328 -0.059 0.000 1.065 56 H CA 2.000 58.008 56.048 -0.067 0.000 1.364 56 H CB -0.219 29.519 29.762 -0.040 0.000 1.406 56 H HN 0.646 nan 8.280 nan 0.000 0.521 57 T N -2.962 111.638 114.554 0.077 0.000 3.067 57 T HA 0.268 4.618 4.350 0.000 0.000 0.261 57 T C 1.704 176.395 174.700 -0.016 0.000 1.110 57 T CA 0.678 62.790 62.100 0.020 0.000 1.113 57 T CB 0.218 69.089 68.868 0.006 0.000 0.917 57 T HN 0.318 nan 8.240 nan 0.000 0.499 58 A N -0.201 122.597 122.820 -0.036 0.000 2.474 58 A HA 0.709 5.029 4.320 0.000 0.000 0.221 58 A C 1.726 179.272 177.584 -0.064 0.000 1.298 58 A CA 0.477 52.484 52.037 -0.049 0.000 1.008 58 A CB -0.084 18.882 19.000 -0.056 0.000 1.217 58 A HN 1.281 nan 8.150 nan 0.000 0.553 59 G N 0.406 109.156 108.800 -0.083 0.000 2.141 59 G HA2 -0.232 3.729 3.960 0.000 0.000 0.242 59 G HA3 -0.232 3.729 3.960 0.000 0.000 0.242 59 G C -0.165 174.673 174.900 -0.104 0.000 0.982 59 G CA 0.366 45.407 45.100 -0.099 0.000 0.662 59 G HN 0.720 nan 8.290 nan 0.000 0.527 60 D N 0.483 120.816 120.400 -0.110 0.000 2.352 60 D HA 0.339 4.980 4.640 0.000 0.000 0.245 60 D C 1.168 177.383 176.300 -0.143 0.000 1.224 60 D CA -0.492 53.436 54.000 -0.119 0.000 0.879 60 D CB 0.104 40.823 40.800 -0.134 0.000 1.057 60 D HN 0.109 nan 8.370 nan 0.000 0.491 61 N N 3.242 121.869 118.700 -0.122 0.000 2.314 61 N HA 0.046 4.786 4.740 0.000 0.000 0.200 61 N C 1.327 176.778 175.510 -0.098 0.000 1.135 61 N CA 0.153 53.129 53.050 -0.124 0.000 0.835 61 N CB 0.599 39.019 38.487 -0.111 0.000 0.989 61 N HN 0.517 nan 8.380 nan 0.000 0.478 62 A N 0.473 123.230 122.820 -0.106 0.000 1.986 62 A HA -0.207 4.114 4.320 0.000 0.000 0.220 62 A C 1.456 178.934 177.584 -0.177 0.000 1.171 62 A CA 1.527 53.511 52.037 -0.088 0.000 0.640 62 A CB -0.491 18.467 19.000 -0.071 0.000 0.811 62 A HN 0.268 nan 8.150 nan 0.000 0.451 63 H N -1.531 117.222 119.070 -0.528 0.000 2.553 63 H HA 0.233 4.790 4.556 0.000 0.000 0.265 63 H C 0.176 175.455 175.328 -0.081 0.000 0.964 63 H CA 0.012 55.511 56.048 -0.915 0.000 1.156 63 H CB -0.087 29.141 29.762 -0.890 0.000 1.411 63 H HN 0.172 nan 8.280 nan 0.000 0.558 64 V N 2.523 122.469 119.914 0.054 0.000 2.287 64 V HA 0.015 4.135 4.120 0.000 0.000 0.246 64 V C 0.265 176.430 176.094 0.120 0.000 1.165 64 V CA -0.396 61.914 62.300 0.016 0.000 1.088 64 V CB -0.162 31.525 31.823 -0.228 0.000 1.242 64 V HN -0.005 nan 8.190 nan 0.000 0.497 65 V N 5.294 125.352 119.914 0.240 0.000 2.425 65 V HA 0.193 4.314 4.120 0.000 0.000 0.276 65 V C 1.253 177.430 176.094 0.138 0.000 1.017 65 V CA 0.015 62.367 62.300 0.087 0.000 1.062 65 V CB 0.285 31.999 31.823 -0.182 0.000 0.997 65 V HN 0.939 nan 8.190 nan 0.000 0.476 66 A N 4.773 127.656 122.820 0.104 0.000 2.609 66 A HA 0.117 4.437 4.320 0.000 0.000 0.232 66 A C 1.738 179.369 177.584 0.078 0.000 1.041 66 A CA 0.682 52.774 52.037 0.091 0.000 0.753 66 A CB 0.004 19.045 19.000 0.068 0.000 0.966 66 A HN 1.158 nan 8.150 nan 0.000 0.510 67 T N -0.412 114.188 114.554 0.076 0.000 2.821 67 T HA -0.181 4.170 4.350 0.000 0.000 0.267 67 T C 1.286 175.991 174.700 0.008 0.000 1.046 67 T CA 1.844 63.944 62.100 0.001 0.000 1.139 67 T CB -0.442 68.431 68.868 0.009 0.000 0.871 67 T HN 0.738 nan 8.240 nan 0.000 0.454 68 D N 1.119 121.541 120.400 0.036 0.000 2.144 68 D HA -0.100 4.540 4.640 0.000 0.000 0.199 68 D C 2.124 178.467 176.300 0.071 0.000 0.984 68 D CA 1.520 55.550 54.000 0.051 0.000 0.834 68 D CB -0.428 40.402 40.800 0.049 0.000 0.955 68 D HN 0.400 nan 8.370 nan 0.000 0.465 69 T N -0.303 114.300 114.554 0.081 0.000 2.821 69 T HA -0.141 4.209 4.350 0.000 0.000 0.267 69 T C 1.850 176.639 174.700 0.147 0.000 1.046 69 T CA 1.051 63.224 62.100 0.120 0.000 1.139 69 T CB -0.199 68.760 68.868 0.151 0.000 0.871 69 T HN 0.295 nan 8.240 nan 0.000 0.454 70 Q N 0.546 120.408 119.800 0.103 0.000 2.119 70 Q HA -0.070 4.270 4.340 0.000 0.000 0.201 70 Q C 2.398 178.437 176.000 0.064 0.000 0.972 70 Q CA 1.058 56.928 55.803 0.111 0.000 0.847 70 Q CB -0.125 28.505 28.738 -0.181 0.000 0.903 70 Q HN 0.430 nan 8.270 nan 0.000 0.433 71 K N 0.809 121.230 120.400 0.035 0.000 2.026 71 K HA -0.175 4.145 4.320 0.000 0.000 0.208 71 K C 1.594 178.246 176.600 0.087 0.000 1.048 71 K CA 1.374 57.681 56.287 0.035 0.000 0.929 71 K CB 0.051 32.610 32.500 0.098 0.000 0.713 71 K HN 0.113 nan 8.250 nan 0.000 0.439 72 N N 0.430 119.208 118.700 0.130 0.000 2.149 72 N HA -0.125 4.615 4.740 0.000 0.000 0.188 72 N C 1.643 177.185 175.510 0.053 0.000 1.019 72 N CA 1.863 55.002 53.050 0.150 0.000 0.857 72 N CB -0.722 37.831 38.487 0.109 0.000 0.997 72 N HN 0.274 nan 8.380 nan 0.000 0.426 73 T N 0.670 115.187 114.554 -0.062 0.000 2.821 73 T HA -0.033 4.317 4.350 0.000 0.000 0.267 73 T C 2.161 176.590 174.700 -0.451 0.000 1.046 73 T CA 0.743 62.614 62.100 -0.383 0.000 1.139 73 T CB -0.310 68.253 68.868 -0.509 0.000 0.871 73 T HN -0.018 nan 8.240 nan 0.000 0.454 74 V N 0.453 120.221 119.914 -0.243 0.000 2.287 74 V HA -0.210 3.911 4.120 0.000 0.000 0.248 74 V C 2.162 178.269 176.094 0.022 0.000 1.053 74 V CA 1.677 63.882 62.300 -0.158 0.000 1.027 74 V CB -0.832 30.843 31.823 -0.246 0.000 0.646 74 V HN 0.456 nan 8.190 nan 0.000 0.447 75 Y N 0.578 120.946 120.300 0.113 0.000 2.200 75 Y HA -0.046 4.505 4.550 0.000 0.000 0.290 75 Y C 2.529 178.513 175.900 0.140 0.000 1.137 75 Y CA 0.988 59.161 58.100 0.122 0.000 1.163 75 Y CB -1.131 37.370 38.460 0.069 0.000 0.988 75 Y HN 0.167 nan 8.280 nan 0.000 0.518 76 A N -0.073 122.891 122.820 0.239 0.000 1.865 76 A HA -0.192 4.129 4.320 0.000 0.000 0.217 76 A C 2.199 180.002 177.584 0.366 0.000 1.191 76 A CA 1.579 53.750 52.037 0.223 0.000 0.623 76 A CB -1.392 17.687 19.000 0.133 0.000 0.826 76 A HN 0.508 nan 8.150 nan 0.000 0.444 77 F N -0.113 119.894 119.950 0.095 0.000 2.216 77 F HA -0.163 4.364 4.527 0.000 0.000 0.300 77 F C 2.847 178.852 175.800 0.342 0.000 1.085 77 F CA 0.289 58.377 58.000 0.146 0.000 1.326 77 F CB -0.092 38.927 39.000 0.031 0.000 1.027 77 F HN 0.334 nan 8.300 nan 0.000 0.497 78 A N 0.494 123.657 122.820 0.573 0.000 1.972 78 A HA -0.265 4.055 4.320 0.000 0.000 0.219 78 A C 1.982 179.713 177.584 0.245 0.000 1.169 78 A CA 1.703 53.966 52.037 0.377 0.000 0.635 78 A CB -0.686 18.450 19.000 0.226 0.000 0.810 78 A HN 0.270 nan 8.150 nan 0.000 0.446 79 R N 0.865 121.493 120.500 0.212 0.000 2.139 79 R HA -0.149 4.191 4.340 0.000 0.000 0.243 79 R C 0.877 177.220 176.300 0.072 0.000 1.145 79 R CA 2.119 58.289 56.100 0.116 0.000 0.976 79 R CB -0.622 29.746 30.300 0.113 0.000 0.866 79 R HN 0.531 nan 8.270 nan 0.000 0.449 80 D N -0.365 120.095 120.400 0.100 0.000 2.355 80 D HA 0.133 4.773 4.640 0.000 0.000 0.218 80 D C 0.661 176.976 176.300 0.026 0.000 1.004 80 D CA 1.161 55.186 54.000 0.042 0.000 0.880 80 D CB 0.072 40.881 40.800 0.015 0.000 0.911 80 D HN 0.443 nan 8.370 nan 0.000 0.528 81 G N 1.232 110.060 108.800 0.046 0.000 2.787 81 G HA2 -0.076 3.885 3.960 0.000 0.000 0.685 81 G HA3 -0.076 3.885 3.960 0.000 0.000 0.685 81 G C -0.616 174.307 174.900 0.038 0.000 1.437 81 G CA -0.452 44.574 45.100 -0.123 0.000 0.872 81 G HN 0.227 nan 8.290 nan 0.000 0.566 82 F N -2.567 117.353 119.950 -0.050 0.000 2.641 82 F HA 0.838 5.365 4.527 0.000 0.000 0.308 82 F C 0.775 176.566 175.800 -0.015 0.000 1.105 82 F CA -0.448 57.550 58.000 -0.003 0.000 0.964 82 F CB 0.876 39.894 39.000 0.030 0.000 1.294 82 F HN 1.140 nan 8.300 nan 0.000 0.442 83 A N 0.828 123.737 122.820 0.149 0.000 1.874 83 A HA 0.336 4.656 4.320 0.000 0.000 0.214 83 A C 0.972 178.647 177.584 0.152 0.000 1.189 83 A CA 1.783 53.873 52.037 0.088 0.000 0.615 83 A CB -0.710 18.348 19.000 0.097 0.000 0.830 83 A HN 1.064 nan 8.150 nan 0.000 0.443 84 T N -6.245 108.451 114.554 0.236 0.000 2.865 84 T HA 0.455 4.805 4.350 0.000 0.000 0.294 84 T C 0.651 175.457 174.700 0.177 0.000 1.119 84 T CA 0.272 62.494 62.100 0.203 0.000 1.007 84 T CB 1.152 70.127 68.868 0.179 0.000 1.225 84 T HN -0.050 nan 8.240 nan 0.000 0.515 85 T N 0.777 115.360 114.554 0.048 0.000 2.746 85 T HA -0.052 4.299 4.350 0.000 0.000 0.267 85 T C 1.647 176.256 174.700 -0.152 0.000 1.039 85 T CA 1.836 63.895 62.100 -0.069 0.000 1.142 85 T CB -0.423 68.372 68.868 -0.122 0.000 0.866 85 T HN 0.744 nan 8.240 nan 0.000 0.444 86 E N 1.044 121.044 120.200 -0.333 0.000 2.077 86 E HA -0.123 4.227 4.350 0.000 0.000 0.193 86 E C 2.160 178.551 176.600 -0.348 0.000 0.989 86 E CA 0.979 57.032 56.400 -0.579 0.000 0.800 86 E CB -0.183 28.527 29.700 -1.649 0.000 0.746 86 E HN 0.590 nan 8.360 nan 0.000 0.452 87 E N -0.297 119.797 120.200 -0.177 0.000 2.058 87 E HA -0.236 4.115 4.350 0.000 0.000 0.194 87 E C 1.865 178.471 176.600 0.010 0.000 0.997 87 E CA 1.043 57.437 56.400 -0.009 0.000 0.801 87 E CB -0.218 29.553 29.700 0.118 0.000 0.746 87 E HN 0.268 nan 8.360 nan 0.000 0.450 88 F N 1.526 121.381 119.950 -0.158 0.000 2.126 88 F HA -0.182 4.346 4.527 0.000 0.000 0.299 88 F C 2.038 177.709 175.800 -0.215 0.000 1.096 88 F CA 1.401 59.249 58.000 -0.252 0.000 1.255 88 F CB -0.303 38.301 39.000 -0.661 0.000 0.997 88 F HN 0.028 nan 8.300 nan 0.000 0.479 89 L N -0.674 120.419 121.223 -0.216 0.000 2.056 89 L HA -0.232 4.108 4.340 0.000 0.000 0.207 89 L C 2.520 179.207 176.870 -0.305 0.000 1.078 89 L CA 1.062 55.745 54.840 -0.263 0.000 0.749 89 L CB -0.865 41.120 42.059 -0.123 0.000 0.901 89 L HN 0.196 nan 8.230 nan 0.000 0.433 90 L N -0.393 120.695 121.223 -0.225 0.000 2.042 90 L HA -0.240 4.100 4.340 0.000 0.000 0.210 90 L C 2.888 179.610 176.870 -0.248 0.000 1.076 90 L CA 1.285 56.006 54.840 -0.198 0.000 0.749 90 L CB -0.468 41.526 42.059 -0.109 0.000 0.893 90 L HN 0.254 nan 8.230 nan 0.000 0.432 91 R N 0.396 120.753 120.500 -0.240 0.000 2.070 91 R HA -0.164 4.176 4.340 0.000 0.000 0.233 91 R C 2.370 178.544 176.300 -0.211 0.000 1.137 91 R CA 1.430 57.397 56.100 -0.222 0.000 0.945 91 R CB -0.257 29.909 30.300 -0.223 0.000 0.845 91 R HN 0.275 nan 8.270 nan 0.000 0.430 92 L N -0.283 120.728 121.223 -0.353 0.000 2.012 92 L HA -0.140 4.201 4.340 0.000 0.000 0.210 92 L C 2.606 179.060 176.870 -0.693 0.000 1.073 92 L CA 1.565 56.142 54.840 -0.438 0.000 0.748 92 L CB -0.864 40.845 42.059 -0.584 0.000 0.891 92 L HN 0.485 nan 8.230 nan 0.000 0.431 93 G N -0.126 107.986 108.800 -1.146 0.000 2.446 93 G HA2 -0.316 3.644 3.960 0.000 0.000 0.217 93 G HA3 -0.316 3.644 3.960 0.000 0.000 0.217 93 G C 1.679 176.209 174.900 -0.617 0.000 1.168 93 G CA 0.976 45.140 45.100 -1.560 0.000 0.771 93 G HN 0.303 nan 8.290 nan 0.000 0.551 94 K N -0.198 119.987 120.400 -0.359 0.000 2.057 94 K HA -0.188 4.133 4.320 0.000 0.000 0.207 94 K C 2.230 178.730 176.600 -0.167 0.000 1.049 94 K CA 1.613 57.783 56.287 -0.195 0.000 0.931 94 K CB -0.334 32.074 32.500 -0.153 0.000 0.714 94 K HN 0.477 nan 8.250 nan 0.000 0.440 95 H N -0.458 118.462 119.070 -0.250 0.000 2.290 95 H HA -0.159 4.398 4.556 0.000 0.000 0.298 95 H C 1.600 176.752 175.328 -0.293 0.000 1.087 95 H CA 2.539 58.424 56.048 -0.271 0.000 1.291 95 H CB -0.285 29.321 29.762 -0.261 0.000 1.369 95 H HN 0.186 nan 8.280 nan 0.000 0.492 96 F N 0.407 120.269 119.950 -0.147 0.000 2.163 96 F HA -0.115 4.413 4.527 0.000 0.000 0.297 96 F C 2.942 178.771 175.800 0.049 0.000 1.094 96 F CA 1.656 59.678 58.000 0.036 0.000 1.290 96 F CB -1.001 38.161 39.000 0.270 0.000 1.017 96 F HN 0.399 nan 8.300 nan 0.000 0.483 97 T N -1.874 112.779 114.554 0.165 0.000 2.708 97 T HA -0.174 4.176 4.350 0.000 0.000 0.266 97 T C 1.627 176.297 174.700 -0.051 0.000 1.037 97 T CA 1.590 63.748 62.100 0.097 0.000 1.146 97 T CB -0.585 68.335 68.868 0.086 0.000 0.865 97 T HN 0.359 nan 8.240 nan 0.000 0.435 98 E N 1.127 121.243 120.200 -0.140 0.000 2.216 98 E HA 0.111 4.462 4.350 0.000 0.000 0.192 98 E C 2.538 178.932 176.600 -0.343 0.000 0.988 98 E CA 0.529 56.808 56.400 -0.202 0.000 0.834 98 E CB -0.406 29.184 29.700 -0.182 0.000 0.772 98 E HN 0.673 nan 8.360 nan 0.000 0.479 99 G N 0.805 109.289 108.800 -0.526 0.000 2.471 99 G HA2 -0.108 3.853 3.960 0.000 0.000 0.219 99 G HA3 -0.108 3.853 3.960 0.000 0.000 0.219 99 G C 0.224 174.357 174.900 -1.278 0.000 1.125 99 G CA 0.347 44.875 45.100 -0.952 0.000 0.775 99 G HN 0.028 nan 8.290 nan 0.000 0.548 100 F N -0.510 119.184 119.950 -0.427 0.000 2.547 100 F HA 0.323 4.850 4.527 0.000 0.000 0.316 100 F C 0.696 176.071 175.800 -0.708 0.000 1.121 100 F CA -1.518 56.028 58.000 -0.756 0.000 0.911 100 F CB 1.753 40.166 39.000 -0.978 0.000 1.179 100 F HN -0.063 nan 8.300 nan 0.000 0.443 101 D N 2.725 122.803 120.400 -0.538 0.000 2.117 101 D HA -0.197 4.443 4.640 0.000 0.000 0.197 101 D C 1.658 177.863 176.300 -0.158 0.000 0.987 101 D CA 1.831 55.683 54.000 -0.246 0.000 0.829 101 D CB 0.018 40.774 40.800 -0.073 0.000 0.961 101 D HN 0.730 nan 8.370 nan 0.000 0.460 102 W N 1.004 122.271 121.300 -0.056 0.000 2.961 102 W HA 0.237 4.897 4.660 0.000 0.000 0.240 102 W C 0.070 176.515 176.519 -0.123 0.000 1.305 102 W CA -0.411 56.857 57.345 -0.129 0.000 1.465 102 W CB -0.709 28.571 29.460 -0.301 0.000 1.135 102 W HN -0.298 nan 8.180 nan 0.000 0.688 103 V N 3.316 123.088 119.914 -0.238 0.000 2.320 103 V HA 0.106 4.226 4.120 0.000 0.000 0.265 103 V C 1.259 177.370 176.094 0.029 0.000 1.048 103 V CA 0.420 62.709 62.300 -0.018 0.000 0.865 103 V CB 0.530 32.398 31.823 0.075 0.000 1.043 103 V HN 0.315 nan 8.190 nan 0.000 0.474 104 T N 0.653 115.236 114.554 0.048 0.000 3.081 104 T HA 0.504 4.855 4.350 0.000 0.000 0.250 104 T C 0.801 175.560 174.700 0.098 0.000 1.100 104 T CA 0.493 62.625 62.100 0.053 0.000 1.038 104 T CB 0.516 69.403 68.868 0.031 0.000 0.962 104 T HN 0.967 nan 8.240 nan 0.000 0.516 105 G N -1.145 107.749 108.800 0.157 0.000 2.356 105 G HA2 0.567 4.527 3.960 0.000 0.000 0.281 105 G HA3 0.567 4.527 3.960 0.000 0.000 0.281 105 G C -0.515 174.499 174.900 0.191 0.000 1.246 105 G CA -0.109 45.120 45.100 0.215 0.000 0.889 105 G HN 1.025 nan 8.290 nan 0.000 0.486 106 G N -1.296 107.498 108.800 -0.011 0.000 2.327 106 G HA2 0.593 4.553 3.960 0.000 0.000 0.291 106 G HA3 0.593 4.553 3.960 0.000 0.000 0.291 106 G C -1.717 172.678 174.900 -0.842 0.000 1.290 106 G CA -0.026 44.730 45.100 -0.573 0.000 0.857 106 G HN 0.848 nan 8.290 nan 0.000 0.520 107 R N -0.193 119.582 120.500 -1.209 0.000 2.502 107 R HA 0.512 4.852 4.340 0.000 0.000 0.300 107 R C -1.603 174.111 176.300 -0.975 0.000 0.984 107 R CA -0.816 54.826 56.100 -0.763 0.000 0.882 107 R CB 1.169 31.217 30.300 -0.421 0.000 1.180 107 R HN 0.533 nan 8.270 nan 0.000 0.444 108 W N 3.626 124.858 121.300 -0.114 0.000 2.538 108 W HA 0.641 5.301 4.660 0.000 0.000 0.322 108 W C -0.656 175.782 176.519 -0.136 0.000 1.028 108 W CA -0.751 56.516 57.345 -0.131 0.000 1.228 108 W CB 2.122 31.508 29.460 -0.124 0.000 1.356 108 W HN 0.621 nan 8.180 nan 0.000 0.452 109 A N 2.106 124.926 122.820 -0.001 0.000 2.479 109 A HA 1.034 5.354 4.320 0.000 0.000 0.296 109 A C -1.319 176.229 177.584 -0.061 0.000 1.121 109 A CA -0.604 51.401 52.037 -0.054 0.000 0.743 109 A CB 1.945 20.889 19.000 -0.094 0.000 1.323 109 A HN 0.779 nan 8.150 nan 0.000 0.415 110 A N 0.056 122.813 122.820 -0.104 0.000 2.612 110 A HA 0.707 5.027 4.320 0.000 0.000 0.293 110 A C -1.272 176.179 177.584 -0.221 0.000 1.075 110 A CA -0.431 51.524 52.037 -0.137 0.000 0.680 110 A CB 1.159 20.086 19.000 -0.121 0.000 1.279 110 A HN 0.788 nan 8.150 nan 0.000 0.411 111 Q N 0.363 119.970 119.800 -0.322 0.000 2.342 111 Q HA 0.541 4.881 4.340 0.000 0.000 0.267 111 Q C -0.944 174.573 176.000 -0.804 0.000 1.038 111 Q CA -0.474 55.003 55.803 -0.543 0.000 0.832 111 Q CB 2.369 30.752 28.738 -0.592 0.000 1.323 111 Q HN 0.698 nan 8.270 nan 0.000 0.448 112 Q N 2.751 122.046 119.800 -0.843 0.000 2.333 112 Q HA 0.393 4.733 4.340 0.000 0.000 0.268 112 Q C -1.575 173.781 176.000 -1.072 0.000 1.007 112 Q CA -0.418 54.903 55.803 -0.803 0.000 0.810 112 Q CB 0.872 29.268 28.738 -0.569 0.000 1.264 112 Q HN 0.512 nan 8.270 nan 0.000 0.452 113 F N 3.619 123.340 119.950 -0.382 0.000 2.410 113 F HA 0.405 4.932 4.527 0.000 0.000 0.349 113 F C -0.255 175.357 175.800 -0.313 0.000 1.117 113 F CA -0.755 57.010 58.000 -0.392 0.000 1.104 113 F CB 0.797 39.689 39.000 -0.180 0.000 1.122 113 F HN 0.442 nan 8.300 nan 0.000 0.483 114 F N 1.637 121.642 119.950 0.093 0.000 2.412 114 F HA 0.321 4.848 4.527 0.000 0.000 0.348 114 F C -0.500 175.281 175.800 -0.032 0.000 1.102 114 F CA -0.669 57.379 58.000 0.080 0.000 1.196 114 F CB 0.784 39.827 39.000 0.070 0.000 1.144 114 F HN 0.391 nan 8.300 nan 0.000 0.541 115 W N 2.178 123.648 121.300 0.283 0.000 2.819 115 W HA 0.395 5.055 4.660 0.000 0.000 0.337 115 W C -1.053 175.603 176.519 0.229 0.000 1.077 115 W CA -0.607 56.854 57.345 0.194 0.000 1.226 115 W CB 1.482 30.977 29.460 0.059 0.000 1.419 115 W HN 0.300 nan 8.180 nan 0.000 0.502 116 D N 1.721 122.417 120.400 0.494 0.000 2.342 116 D HA 0.392 5.033 4.640 0.000 0.000 0.243 116 D C -0.094 176.462 176.300 0.426 0.000 1.019 116 D CA -0.902 53.321 54.000 0.372 0.000 0.864 116 D CB 1.668 42.602 40.800 0.223 0.000 1.315 116 D HN 0.139 nan 8.370 nan 0.000 0.468 117 R N 0.596 121.276 120.500 0.301 0.000 2.641 117 R HA 0.393 4.733 4.340 0.000 0.000 0.269 117 R C 0.134 176.469 176.300 0.058 0.000 1.074 117 R CA -0.322 55.838 56.100 0.100 0.000 1.133 117 R CB 0.858 31.161 30.300 0.005 0.000 1.029 117 R HN 0.335 nan 8.270 nan 0.000 0.488 118 I N 2.605 123.159 120.570 -0.027 0.000 2.312 118 I HA 0.039 4.209 4.170 0.000 0.000 0.291 118 I C 0.015 176.139 176.117 0.011 0.000 1.031 118 I CA -0.009 61.297 61.300 0.009 0.000 1.293 118 I CB 0.705 38.694 38.000 -0.018 0.000 1.403 118 I HN 0.772 nan 8.210 nan 0.000 0.484 119 N N 4.535 123.245 118.700 0.018 0.000 2.714 119 N HA -0.251 4.489 4.740 0.000 0.000 0.252 119 N C 0.046 175.547 175.510 -0.015 0.000 1.014 119 N CA 0.701 53.755 53.050 0.005 0.000 0.735 119 N CB -0.815 37.675 38.487 0.006 0.000 0.924 119 N HN 0.814 nan 8.380 nan 0.000 0.540 120 D N -1.201 119.191 120.400 -0.012 0.000 2.955 120 D HA -0.273 4.367 4.640 0.000 0.000 0.226 120 D C -0.029 176.223 176.300 -0.080 0.000 1.178 120 D CA 1.115 55.096 54.000 -0.033 0.000 0.808 120 D CB -0.768 40.012 40.800 -0.033 0.000 1.099 120 D HN 0.601 nan 8.370 nan 0.000 0.421 121 H N 0.346 119.292 119.070 -0.206 0.000 2.871 121 H HA 0.022 4.579 4.556 0.000 0.000 0.355 121 H C 0.974 176.073 175.328 -0.382 0.000 1.092 121 H CA 0.906 56.770 56.048 -0.306 0.000 1.420 121 H CB 0.918 30.463 29.762 -0.361 0.000 1.400 121 H HN 0.089 nan 8.280 nan 0.000 0.604 122 D N 1.075 121.335 120.400 -0.233 0.000 2.178 122 D HA -0.126 4.514 4.640 0.000 0.000 0.202 122 D C 1.071 177.310 176.300 -0.101 0.000 0.974 122 D CA 1.457 55.368 54.000 -0.149 0.000 0.841 122 D CB 0.071 40.753 40.800 -0.197 0.000 0.953 122 D HN 0.764 nan 8.370 nan 0.000 0.478 123 H N -2.682 116.377 119.070 -0.017 0.000 3.038 123 H HA 0.671 5.227 4.556 0.000 0.000 0.238 123 H C -0.858 174.158 175.328 -0.521 0.000 1.246 123 H CA -0.489 55.391 56.048 -0.280 0.000 0.966 123 H CB -0.064 29.498 29.762 -0.333 0.000 2.394 123 H HN -0.061 nan 8.280 nan 0.000 0.633 124 A N 1.417 123.675 122.820 -0.936 0.000 2.335 124 A HA 0.625 4.945 4.320 0.000 0.000 0.304 124 A C -1.612 175.548 177.584 -0.707 0.000 1.118 124 A CA -0.478 51.140 52.037 -0.698 0.000 0.757 124 A CB 1.029 19.506 19.000 -0.871 0.000 1.188 124 A HN 0.230 nan 8.150 nan 0.000 0.460 125 F N 0.789 120.752 119.950 0.022 0.000 2.620 125 F HA 0.765 5.292 4.527 0.000 0.000 0.320 125 F C 0.644 176.647 175.800 0.337 0.000 1.069 125 F CA -0.618 57.489 58.000 0.178 0.000 0.953 125 F CB 2.324 41.436 39.000 0.187 0.000 1.322 125 F HN 0.573 nan 8.300 nan 0.000 0.479 126 S N 0.471 116.529 115.700 0.597 0.000 2.542 126 S HA 0.777 5.248 4.470 0.000 0.000 0.293 126 S C -0.982 173.805 174.600 0.313 0.000 1.089 126 S CA -0.949 57.500 58.200 0.414 0.000 0.961 126 S CB 2.168 65.489 63.200 0.202 0.000 1.062 126 S HN 0.691 nan 8.310 nan 0.000 0.483 127 R N 1.610 122.016 120.500 -0.156 0.000 2.340 127 R HA 0.391 4.731 4.340 0.000 0.000 0.300 127 R C -0.594 175.548 176.300 -0.263 0.000 1.069 127 R CA -0.095 55.600 56.100 -0.675 0.000 0.984 127 R CB 0.173 29.852 30.300 -1.034 0.000 1.003 127 R HN 0.771 nan 8.270 nan 0.000 0.459 128 N N 3.069 121.663 118.700 -0.177 0.000 2.527 128 N HA 0.134 4.874 4.740 0.000 0.000 0.236 128 N C -0.767 174.744 175.510 0.002 0.000 0.999 128 N CA -0.236 52.809 53.050 -0.007 0.000 0.935 128 N CB 0.860 39.413 38.487 0.110 0.000 1.132 128 N HN 0.639 nan 8.380 nan 0.000 0.511 129 K N 1.223 121.606 120.400 -0.028 0.000 2.417 129 K HA 0.146 4.466 4.320 0.000 0.000 0.196 129 K C 0.882 177.506 176.600 0.041 0.000 1.023 129 K CA -0.011 56.267 56.287 -0.015 0.000 1.122 129 K CB 0.387 32.848 32.500 -0.065 0.000 0.850 129 K HN 0.369 nan 8.250 nan 0.000 0.521 130 S N 1.582 117.322 115.700 0.067 0.000 2.469 130 S HA -0.127 4.343 4.470 0.000 0.000 0.238 130 S C 0.369 175.030 174.600 0.102 0.000 0.998 130 S CA 0.932 59.172 58.200 0.067 0.000 0.957 130 S CB -0.290 62.945 63.200 0.057 0.000 0.764 130 S HN 0.530 nan 8.310 nan 0.000 0.514 131 E N -1.131 119.176 120.200 0.178 0.000 2.388 131 E HA 0.532 4.882 4.350 0.000 0.000 0.280 131 E C -1.898 174.845 176.600 0.239 0.000 1.019 131 E CA -0.935 55.596 56.400 0.218 0.000 0.806 131 E CB 1.370 31.243 29.700 0.288 0.000 1.246 131 E HN -0.118 nan 8.360 nan 0.000 0.443 132 V N 1.461 121.468 119.914 0.155 0.000 2.487 132 V HA 0.478 4.598 4.120 0.000 0.000 0.298 132 V C -0.163 175.927 176.094 -0.006 0.000 1.028 132 V CA -0.791 61.501 62.300 -0.013 0.000 0.860 132 V CB 1.593 33.413 31.823 -0.004 0.000 0.991 132 V HN 0.690 nan 8.190 nan 0.000 0.427 133 R N 2.911 123.277 120.500 -0.224 0.000 2.404 133 R HA 0.695 5.035 4.340 0.000 0.000 0.291 133 R C -0.109 176.048 176.300 -0.238 0.000 1.025 133 R CA -0.040 55.984 56.100 -0.126 0.000 0.991 133 R CB 1.420 31.477 30.300 -0.405 0.000 1.053 133 R HN 0.907 nan 8.270 nan 0.000 0.479 134 T N 0.145 114.618 114.554 -0.135 0.000 2.916 134 T HA 0.849 5.199 4.350 0.000 0.000 0.292 134 T C -0.981 173.604 174.700 -0.191 0.000 1.064 134 T CA -0.808 61.182 62.100 -0.184 0.000 1.011 134 T CB 2.003 70.786 68.868 -0.143 0.000 1.152 134 T HN 0.706 nan 8.240 nan 0.000 0.510 135 A N 0.765 123.472 122.820 -0.189 0.000 2.547 135 A HA 0.724 5.045 4.320 0.000 0.000 0.297 135 A C -1.408 176.083 177.584 -0.155 0.000 1.056 135 A CA -0.745 51.180 52.037 -0.185 0.000 0.688 135 A CB 1.741 20.631 19.000 -0.184 0.000 1.282 135 A HN 1.057 nan 8.150 nan 0.000 0.400 136 V N 2.076 121.896 119.914 -0.157 0.000 2.686 136 V HA 0.648 4.768 4.120 0.000 0.000 0.306 136 V C -1.137 174.905 176.094 -0.087 0.000 1.065 136 V CA -0.487 61.740 62.300 -0.122 0.000 0.894 136 V CB 1.679 33.407 31.823 -0.159 0.000 1.004 136 V HN 0.983 nan 8.190 nan 0.000 0.424 137 L N 3.806 125.031 121.223 0.003 0.000 2.362 137 L HA 0.741 5.081 4.340 0.000 0.000 0.275 137 L C -0.531 176.428 176.870 0.149 0.000 0.998 137 L CA 0.090 54.979 54.840 0.083 0.000 0.820 137 L CB 1.720 43.870 42.059 0.151 0.000 1.270 137 L HN 0.834 nan 8.230 nan 0.000 0.415 138 E N 5.113 125.375 120.200 0.105 0.000 2.241 138 E HA 0.515 4.865 4.350 0.000 0.000 0.263 138 E C -1.579 175.118 176.600 0.162 0.000 0.882 138 E CA -0.517 55.941 56.400 0.096 0.000 0.769 138 E CB 1.437 31.136 29.700 -0.002 0.000 1.185 138 E HN 0.698 nan 8.360 nan 0.000 0.415 139 I N 2.945 123.665 120.570 0.251 0.000 2.404 139 I HA 0.263 4.434 4.170 0.000 0.000 0.293 139 I C -0.416 175.790 176.117 0.148 0.000 0.992 139 I CA -0.637 60.796 61.300 0.222 0.000 1.149 139 I CB 2.035 40.223 38.000 0.313 0.000 1.315 139 I HN 0.338 nan 8.210 nan 0.000 0.446 140 S N 4.732 120.490 115.700 0.096 0.000 2.745 140 S HA 0.630 5.101 4.470 0.000 0.000 0.283 140 S C 0.358 174.989 174.600 0.051 0.000 1.170 140 S CA 0.249 58.485 58.200 0.060 0.000 1.119 140 S CB 0.552 63.769 63.200 0.027 0.000 1.035 140 S HN 1.100 nan 8.310 nan 0.000 0.483 141 G N 4.089 112.921 108.800 0.053 0.000 2.634 141 G HA2 -0.371 3.589 3.960 0.000 0.000 0.318 141 G HA3 -0.371 3.589 3.960 0.000 0.000 0.318 141 G C 1.278 176.199 174.900 0.034 0.000 1.207 141 G CA 0.833 45.955 45.100 0.037 0.000 0.987 141 G HN 1.289 nan 8.290 nan 0.000 0.547 142 S N 0.572 116.288 115.700 0.026 0.000 2.461 142 S HA 0.141 4.611 4.470 0.000 0.000 0.228 142 S C 0.815 175.435 174.600 0.033 0.000 1.005 142 S CA 1.778 59.992 58.200 0.023 0.000 0.942 142 S CB -0.312 62.898 63.200 0.017 0.000 0.776 142 S HN 0.537 nan 8.310 nan 0.000 0.514 143 E N 1.503 121.729 120.200 0.043 0.000 2.232 143 E HA 0.484 4.834 4.350 0.000 0.000 0.265 143 E C -0.258 176.388 176.600 0.076 0.000 1.001 143 E CA -0.499 55.936 56.400 0.058 0.000 0.870 143 E CB 1.267 31.003 29.700 0.060 0.000 1.175 143 E HN 0.679 nan 8.360 nan 0.000 0.407 144 Q N -1.111 118.742 119.800 0.089 0.000 2.482 144 Q HA 0.845 5.186 4.340 0.000 0.000 0.286 144 Q C -1.684 174.377 176.000 0.101 0.000 1.007 144 Q CA -1.265 54.598 55.803 0.099 0.000 0.801 144 Q CB 2.014 30.800 28.738 0.081 0.000 1.455 144 Q HN 0.445 nan 8.270 nan 0.000 0.398 145 A N 1.419 124.289 122.820 0.083 0.000 2.594 145 A HA 0.799 5.119 4.320 0.000 0.000 0.295 145 A C -1.528 176.050 177.584 -0.010 0.000 1.071 145 A CA -0.755 51.295 52.037 0.021 0.000 0.685 145 A CB 1.553 20.517 19.000 -0.061 0.000 1.285 145 A HN 0.668 nan 8.150 nan 0.000 0.405 146 I N 1.433 122.009 120.570 0.010 0.000 2.466 146 I HA 0.472 4.643 4.170 0.000 0.000 0.289 146 I C -0.992 175.086 176.117 -0.066 0.000 1.026 146 I CA -0.954 60.361 61.300 0.024 0.000 1.078 146 I CB 2.098 40.210 38.000 0.186 0.000 1.249 146 I HN 0.331 nan 8.210 nan 0.000 0.429 147 V N 5.473 125.250 119.914 -0.229 0.000 2.448 147 V HA 0.690 4.810 4.120 0.000 0.000 0.295 147 V C 0.231 176.066 176.094 -0.432 0.000 1.025 147 V CA -0.403 61.650 62.300 -0.412 0.000 0.859 147 V CB 1.598 33.111 31.823 -0.517 0.000 0.988 147 V HN 0.839 nan 8.190 nan 0.000 0.431 148 A N 3.647 126.010 122.820 -0.761 0.000 2.299 148 A HA 1.041 5.361 4.320 0.000 0.000 0.332 148 A C 0.222 176.993 177.584 -1.355 0.000 1.131 148 A CA 0.031 51.596 52.037 -0.786 0.000 0.844 148 A CB 1.753 20.481 19.000 -0.453 0.000 1.251 148 A HN 1.282 nan 8.150 nan 0.000 0.486 149 G N -1.027 107.267 108.800 -0.843 0.000 2.559 149 G HA2 0.540 4.500 3.960 0.000 0.000 0.291 149 G HA3 0.540 4.500 3.960 0.000 0.000 0.291 149 G C -1.709 173.229 174.900 0.063 0.000 1.424 149 G CA -0.282 44.458 45.100 -0.600 0.000 0.786 149 G HN 1.105 nan 8.290 nan 0.000 0.485 150 I N -0.113 120.604 120.570 0.244 0.000 2.769 150 I HA 0.759 4.929 4.170 0.000 0.000 0.298 150 I C -1.040 175.178 176.117 0.168 0.000 1.128 150 I CA -0.863 60.625 61.300 0.312 0.000 1.031 150 I CB 2.270 40.481 38.000 0.352 0.000 1.235 150 I HN 0.888 nan 8.210 nan 0.000 0.423 151 E N 4.197 124.476 120.200 0.131 0.000 2.430 151 E HA 0.518 4.868 4.350 0.000 0.000 0.279 151 E C 0.014 176.650 176.600 0.059 0.000 1.003 151 E CA -0.464 55.978 56.400 0.069 0.000 0.801 151 E CB 1.664 31.388 29.700 0.041 0.000 1.313 151 E HN 0.920 nan 8.360 nan 0.000 0.459 152 G N 0.481 109.293 108.800 0.021 0.000 2.168 152 G HA2 -0.278 3.682 3.960 0.000 0.000 0.263 152 G HA3 -0.278 3.682 3.960 0.000 0.000 0.263 152 G C -0.215 174.687 174.900 0.003 0.000 0.977 152 G CA 0.506 45.611 45.100 0.009 0.000 0.659 152 G HN 0.495 nan 8.290 nan 0.000 0.533 153 L N 2.541 123.764 121.223 -0.001 0.000 2.261 153 L HA 0.689 5.029 4.340 0.000 0.000 0.289 153 L C 0.366 177.181 176.870 -0.091 0.000 1.059 153 L CA -0.198 54.628 54.840 -0.023 0.000 0.816 153 L CB 0.857 42.911 42.059 -0.008 0.000 1.191 153 L HN 0.076 nan 8.230 nan 0.000 0.431 154 T N 5.404 119.902 114.554 -0.094 0.000 2.806 154 T HA 0.624 4.974 4.350 0.000 0.000 0.290 154 T C -0.289 174.306 174.700 -0.176 0.000 0.966 154 T CA -0.275 61.743 62.100 -0.137 0.000 1.060 154 T CB 1.202 70.013 68.868 -0.095 0.000 0.927 154 T HN 0.577 nan 8.240 nan 0.000 0.485 155 V N 2.106 121.844 119.914 -0.293 0.000 3.040 155 V HA 0.917 5.037 4.120 0.000 0.000 0.312 155 V C -1.039 174.929 176.094 -0.209 0.000 1.115 155 V CA -1.160 60.934 62.300 -0.343 0.000 0.998 155 V CB 1.996 33.325 31.823 -0.822 0.000 1.042 155 V HN 0.864 nan 8.190 nan 0.000 0.433 156 L N 1.752 123.006 121.223 0.052 0.000 2.513 156 L HA 0.678 5.018 4.340 0.000 0.000 0.261 156 L C -1.149 175.815 176.870 0.157 0.000 0.945 156 L CA -0.534 54.364 54.840 0.095 0.000 0.848 156 L CB 2.232 44.227 42.059 -0.106 0.000 1.334 156 L HN 0.837 nan 8.230 nan 0.000 0.407 157 K N 2.410 122.841 120.400 0.053 0.000 2.323 157 K HA 0.320 4.640 4.320 0.000 0.000 0.259 157 K C 0.459 176.976 176.600 -0.139 0.000 0.947 157 K CA -0.260 55.978 56.287 -0.082 0.000 0.819 157 K CB 2.018 34.375 32.500 -0.238 0.000 1.109 157 K HN 0.747 nan 8.250 nan 0.000 0.429 158 S N 0.410 116.039 115.700 -0.119 0.000 2.522 158 S HA -0.028 4.442 4.470 0.000 0.000 0.227 158 S C 0.955 175.508 174.600 -0.078 0.000 0.986 158 S CA 0.419 58.535 58.200 -0.140 0.000 0.929 158 S CB 0.161 63.312 63.200 -0.081 0.000 0.769 158 S HN 0.659 nan 8.310 nan 0.000 0.529 159 T N -1.074 113.444 114.554 -0.059 0.000 2.661 159 T HA 0.519 4.869 4.350 0.000 0.000 0.305 159 T C -0.087 174.590 174.700 -0.039 0.000 1.441 159 T CA 0.283 62.373 62.100 -0.016 0.000 0.999 159 T CB 0.871 69.758 68.868 0.031 0.000 1.650 159 T HN 1.070 nan 8.240 nan 0.000 0.489 160 G N 0.976 109.785 108.800 0.015 0.000 2.212 160 G HA2 0.017 3.977 3.960 0.000 0.000 0.255 160 G HA3 0.017 3.977 3.960 0.000 0.000 0.255 160 G C -0.030 174.696 174.900 -0.290 0.000 1.062 160 G CA 0.819 45.923 45.100 0.008 0.000 0.815 160 G HN 1.258 nan 8.290 nan 0.000 0.497 161 S N -0.421 115.131 115.700 -0.247 0.000 2.566 161 S HA 0.677 5.148 4.470 0.000 0.000 0.273 161 S C -0.660 173.878 174.600 -0.103 0.000 1.157 161 S CA 0.301 58.358 58.200 -0.238 0.000 0.938 161 S CB 1.356 64.463 63.200 -0.156 0.000 1.087 161 S HN 0.995 nan 8.310 nan 0.000 0.474 162 E N 2.683 122.838 120.200 -0.074 0.000 2.429 162 E HA 0.716 5.066 4.350 0.000 0.000 0.276 162 E C -1.776 174.905 176.600 0.135 0.000 0.953 162 E CA -0.987 55.459 56.400 0.077 0.000 0.787 162 E CB 1.712 31.498 29.700 0.143 0.000 1.307 162 E HN 0.361 nan 8.360 nan 0.000 0.458 163 F N 1.716 121.677 119.950 0.018 0.000 2.653 163 F HA 0.428 4.956 4.527 0.000 0.000 0.327 163 F C -1.673 174.272 175.800 0.241 0.000 1.195 163 F CA -0.001 58.008 58.000 0.014 0.000 0.993 163 F CB 1.389 40.410 39.000 0.035 0.000 1.259 163 F HN 0.801 nan 8.300 nan 0.000 0.478 164 H N 2.007 120.925 119.070 -0.254 0.000 2.950 164 H HA 0.614 5.171 4.556 0.000 0.000 0.307 164 H C 0.250 175.382 175.328 -0.327 0.000 1.403 164 H CA -1.406 54.512 56.048 -0.217 0.000 1.145 164 H CB 1.200 30.896 29.762 -0.111 0.000 1.844 164 H HN 0.940 nan 8.280 nan 0.000 0.515 165 G N -0.503 108.165 108.800 -0.220 0.000 2.143 165 G HA2 -0.236 3.724 3.960 0.000 0.000 0.249 165 G HA3 -0.236 3.724 3.960 0.000 0.000 0.249 165 G C -0.066 174.703 174.900 -0.219 0.000 0.981 165 G CA 0.237 45.234 45.100 -0.172 0.000 0.665 165 G HN 0.874 nan 8.290 nan 0.000 0.528 166 F N -0.059 119.757 119.950 -0.223 0.000 2.370 166 F HA 0.778 5.305 4.527 0.000 0.000 0.324 166 F C -1.269 174.504 175.800 -0.046 0.000 1.116 166 F CA -3.322 54.589 58.000 -0.148 0.000 1.123 166 F CB -0.606 38.295 39.000 -0.166 0.000 1.238 166 F HN -0.047 nan 8.300 nan 0.000 0.536 167 P HA 0.231 nan 4.420 nan 0.000 0.269 167 P C -1.161 176.229 177.300 0.150 0.000 1.217 167 P CA -0.362 62.801 63.100 0.105 0.000 0.783 167 P CB 0.454 32.226 31.700 0.120 0.000 0.898 168 R N 1.532 122.074 120.500 0.069 0.000 2.521 168 R HA 0.288 4.628 4.340 0.000 0.000 0.295 168 R C -0.649 175.683 176.300 0.052 0.000 1.183 168 R CA -0.671 55.476 56.100 0.079 0.000 0.957 168 R CB 1.024 31.328 30.300 0.006 0.000 1.171 168 R HN 0.535 nan 8.270 nan 0.000 0.494 169 D N 0.816 121.261 120.400 0.074 0.000 2.564 169 D HA 0.083 4.723 4.640 0.000 0.000 0.273 169 D C 0.844 177.115 176.300 -0.048 0.000 1.192 169 D CA -0.949 53.062 54.000 0.019 0.000 1.080 169 D CB 0.710 41.548 40.800 0.063 0.000 1.160 169 D HN 0.293 nan 8.370 nan 0.000 0.607 170 K N -1.198 119.083 120.400 -0.199 0.000 2.442 170 K HA -0.156 4.164 4.320 0.000 0.000 0.198 170 K C 0.367 176.754 176.600 -0.356 0.000 1.044 170 K CA 1.086 57.178 56.287 -0.325 0.000 0.948 170 K CB -0.463 31.745 32.500 -0.487 0.000 0.762 170 K HN 0.370 nan 8.250 nan 0.000 0.472 171 Y N 1.571 121.895 120.300 0.040 0.000 2.524 171 Y HA 0.199 4.749 4.550 0.000 0.000 0.266 171 Y C 0.015 175.950 175.900 0.058 0.000 1.180 171 Y CA -0.389 57.735 58.100 0.040 0.000 1.244 171 Y CB 0.485 38.965 38.460 0.034 0.000 1.125 171 Y HN -0.109 nan 8.280 nan 0.000 0.524 172 T N 0.339 114.990 114.554 0.162 0.000 2.733 172 T HA 0.262 4.612 4.350 0.000 0.000 0.294 172 T C 1.099 175.888 174.700 0.148 0.000 0.956 172 T CA 0.021 62.228 62.100 0.178 0.000 0.987 172 T CB 1.082 70.071 68.868 0.202 0.000 0.920 172 T HN 0.406 nan 8.240 nan 0.000 0.470 173 T N 0.436 115.082 114.554 0.154 0.000 2.986 173 T HA 0.221 4.571 4.350 0.000 0.000 0.264 173 T C 0.525 175.320 174.700 0.158 0.000 0.964 173 T CA -0.471 61.704 62.100 0.125 0.000 0.895 173 T CB -0.108 68.812 68.868 0.087 0.000 1.163 173 T HN 0.318 nan 8.240 nan 0.000 0.517 174 L N 3.556 124.905 121.223 0.210 0.000 2.540 174 L HA 0.291 4.631 4.340 0.000 0.000 0.276 174 L C -0.118 176.975 176.870 0.372 0.000 1.212 174 L CA 0.347 55.338 54.840 0.252 0.000 0.893 174 L CB 0.274 42.440 42.059 0.178 0.000 1.138 174 L HN 0.189 nan 8.230 nan 0.000 0.491 175 Q N 4.422 124.396 119.800 0.290 0.000 2.259 175 Q HA 0.264 4.605 4.340 0.000 0.000 0.249 175 Q C -0.371 175.830 176.000 0.335 0.000 0.914 175 Q CA -0.290 55.662 55.803 0.248 0.000 0.904 175 Q CB 1.085 29.918 28.738 0.158 0.000 1.213 175 Q HN 0.647 nan 8.270 nan 0.000 0.428 176 E N 0.666 121.008 120.200 0.237 0.000 2.408 176 E HA 0.268 4.618 4.350 0.000 0.000 0.259 176 E C -0.198 176.540 176.600 0.230 0.000 1.110 176 E CA 0.143 56.697 56.400 0.258 0.000 0.929 176 E CB 0.807 30.532 29.700 0.043 0.000 0.971 176 E HN 0.423 nan 8.360 nan 0.000 0.438 177 T N -0.921 113.803 114.554 0.282 0.000 2.840 177 T HA 0.230 4.580 4.350 0.000 0.000 0.317 177 T C -0.012 174.849 174.700 0.267 0.000 1.401 177 T CA -0.357 61.879 62.100 0.227 0.000 1.028 177 T CB 1.474 70.473 68.868 0.219 0.000 1.317 177 T HN 0.552 nan 8.240 nan 0.000 0.495 178 T N -0.770 113.901 114.554 0.195 0.000 3.040 178 T HA 0.372 4.722 4.350 0.000 0.000 0.266 178 T C -0.161 174.632 174.700 0.155 0.000 1.005 178 T CA -0.169 62.052 62.100 0.201 0.000 0.906 178 T CB 0.174 69.132 68.868 0.149 0.000 1.082 178 T HN 0.471 nan 8.240 nan 0.000 0.531 179 D N 1.394 121.878 120.400 0.140 0.000 2.616 179 D HA 0.361 5.001 4.640 0.000 0.000 0.238 179 D C -0.544 175.836 176.300 0.133 0.000 1.354 179 D CA -0.411 53.661 54.000 0.120 0.000 0.970 179 D CB 1.976 42.847 40.800 0.119 0.000 1.369 179 D HN 0.617 nan 8.370 nan 0.000 0.585 180 R N 1.991 122.549 120.500 0.097 0.000 2.844 180 R HA 0.621 4.961 4.340 0.000 0.000 0.264 180 R C -0.827 175.469 176.300 -0.007 0.000 1.077 180 R CA -0.886 55.276 56.100 0.104 0.000 0.953 180 R CB 0.881 31.244 30.300 0.106 0.000 1.272 180 R HN 0.136 nan 8.270 nan 0.000 0.447 181 I N 1.065 121.582 120.570 -0.088 0.000 2.428 181 I HA 0.302 4.472 4.170 0.000 0.000 0.296 181 I C -0.849 175.164 176.117 -0.174 0.000 0.985 181 I CA -1.168 59.980 61.300 -0.253 0.000 1.260 181 I CB 1.760 39.423 38.000 -0.562 0.000 1.389 181 I HN 0.380 nan 8.210 nan 0.000 0.484 182 L N 6.673 127.805 121.223 -0.152 0.000 2.377 182 L HA 0.684 5.024 4.340 0.000 0.000 0.270 182 L C -0.598 176.287 176.870 0.025 0.000 0.991 182 L CA -0.161 54.648 54.840 -0.052 0.000 0.851 182 L CB 1.038 43.072 42.059 -0.042 0.000 1.218 182 L HN 0.630 nan 8.230 nan 0.000 0.420 183 A N 3.063 125.850 122.820 -0.055 0.000 2.356 183 A HA 0.892 5.212 4.320 0.000 0.000 0.310 183 A C -0.469 177.061 177.584 -0.091 0.000 1.075 183 A CA -0.307 51.682 52.037 -0.081 0.000 0.746 183 A CB 1.693 20.586 19.000 -0.178 0.000 1.221 183 A HN 0.624 nan 8.150 nan 0.000 0.443 184 T N 0.273 114.729 114.554 -0.162 0.000 2.792 184 T HA 0.509 4.859 4.350 0.000 0.000 0.303 184 T C -2.093 172.474 174.700 -0.222 0.000 1.310 184 T CA -0.564 61.427 62.100 -0.182 0.000 1.007 184 T CB 1.461 70.238 68.868 -0.152 0.000 1.335 184 T HN 0.541 nan 8.240 nan 0.000 0.504 185 D N 1.949 122.241 120.400 -0.180 0.000 2.349 185 D HA 0.412 5.052 4.640 0.000 0.000 0.232 185 D C -0.205 176.016 176.300 -0.132 0.000 1.071 185 D CA -0.150 53.758 54.000 -0.154 0.000 0.832 185 D CB 1.793 42.516 40.800 -0.128 0.000 1.086 185 D HN 0.323 nan 8.370 nan 0.000 0.504 186 V N 2.317 122.149 119.914 -0.138 0.000 2.421 186 V HA 0.130 4.251 4.120 0.000 0.000 0.271 186 V C 0.479 176.560 176.094 -0.021 0.000 1.031 186 V CA 0.321 62.565 62.300 -0.094 0.000 1.032 186 V CB 0.428 32.187 31.823 -0.107 0.000 1.009 186 V HN 0.432 nan 8.190 nan 0.000 0.477 187 S N 4.269 119.969 115.700 -0.000 0.000 2.733 187 S HA 0.781 5.251 4.470 0.000 0.000 0.307 187 S C -0.077 174.563 174.600 0.067 0.000 1.127 187 S CA -0.331 57.890 58.200 0.035 0.000 1.097 187 S CB 1.419 64.628 63.200 0.015 0.000 1.003 187 S HN 1.008 nan 8.310 nan 0.000 0.477 188 A N 3.661 126.563 122.820 0.137 0.000 2.454 188 A HA 0.919 5.239 4.320 0.000 0.000 0.302 188 A C -0.667 177.082 177.584 0.275 0.000 1.079 188 A CA -0.908 51.257 52.037 0.213 0.000 0.731 188 A CB 1.434 20.587 19.000 0.256 0.000 1.299 188 A HN 0.698 nan 8.150 nan 0.000 0.413 189 R N 0.455 121.126 120.500 0.285 0.000 2.522 189 R HA 0.419 4.759 4.340 0.000 0.000 0.283 189 R C -1.915 174.596 176.300 0.351 0.000 1.074 189 R CA -0.257 55.934 56.100 0.150 0.000 0.925 189 R CB 1.719 32.125 30.300 0.176 0.000 1.205 189 R HN 0.837 nan 8.270 nan 0.000 0.436 190 W N 1.802 123.136 121.300 0.057 0.000 2.632 190 W HA 0.593 5.253 4.660 0.000 0.000 0.328 190 W C -0.556 175.849 176.519 -0.190 0.000 1.044 190 W CA -1.297 56.033 57.345 -0.026 0.000 1.225 190 W CB 0.858 30.224 29.460 -0.155 0.000 1.396 190 W HN 0.246 nan 8.180 nan 0.000 0.499 191 R N 3.032 123.558 120.500 0.043 0.000 2.229 191 R HA 0.305 4.646 4.340 0.000 0.000 0.328 191 R C -1.165 175.073 176.300 -0.104 0.000 1.009 191 R CA -0.695 55.311 56.100 -0.156 0.000 0.864 191 R CB 0.493 30.735 30.300 -0.098 0.000 1.085 191 R HN 0.657 nan 8.270 nan 0.000 0.453 192 Y N 2.824 123.166 120.300 0.069 0.000 2.319 192 Y HA 0.035 4.585 4.550 0.000 0.000 0.328 192 Y C 1.314 177.244 175.900 0.049 0.000 1.133 192 Y CA -0.310 57.857 58.100 0.112 0.000 1.265 192 Y CB 1.051 39.602 38.460 0.151 0.000 1.218 192 Y HN 0.640 nan 8.280 nan 0.000 0.508 193 N N 0.190 119.031 118.700 0.236 0.000 2.313 193 N HA 0.034 4.775 4.740 0.000 0.000 0.207 193 N C -0.186 175.398 175.510 0.123 0.000 1.141 193 N CA 0.156 53.289 53.050 0.139 0.000 0.830 193 N CB 0.517 39.077 38.487 0.122 0.000 1.008 193 N HN 0.540 nan 8.380 nan 0.000 0.481 194 T N -1.081 113.559 114.554 0.144 0.000 2.907 194 T HA 0.098 4.449 4.350 0.000 0.000 0.344 194 T C 0.401 175.145 174.700 0.073 0.000 1.675 194 T CA -0.642 61.509 62.100 0.085 0.000 1.076 194 T CB 1.255 70.149 68.868 0.043 0.000 1.483 194 T HN -0.037 nan 8.240 nan 0.000 0.487 195 V N 0.251 120.203 119.914 0.064 0.000 3.406 195 V HA 0.443 4.563 4.120 0.000 0.000 0.263 195 V C 0.851 176.929 176.094 -0.026 0.000 1.172 195 V CA 0.507 62.870 62.300 0.105 0.000 1.140 195 V CB -0.320 31.582 31.823 0.132 0.000 0.784 195 V HN 0.742 nan 8.190 nan 0.000 0.467 196 E N 2.033 122.182 120.200 -0.086 0.000 1.802 196 E HA 0.439 4.790 4.350 0.000 0.000 0.265 196 E C -0.699 175.724 176.600 -0.296 0.000 1.168 196 E CA 0.162 56.474 56.400 -0.146 0.000 1.033 196 E CB 0.960 30.614 29.700 -0.075 0.000 1.095 196 E HN 0.460 nan 8.360 nan 0.000 0.436 197 V N 1.303 120.851 119.914 -0.610 0.000 2.925 197 V HA 0.111 4.231 4.120 0.000 0.000 0.311 197 V C -0.014 175.546 176.094 -0.890 0.000 1.104 197 V CA -1.055 60.755 62.300 -0.817 0.000 0.954 197 V CB 2.578 33.645 31.823 -1.261 0.000 1.022 197 V HN 0.290 nan 8.190 nan 0.000 0.427 198 D N 2.360 122.477 120.400 -0.471 0.000 2.558 198 D HA 0.192 4.832 4.640 0.000 0.000 0.221 198 D C 0.929 177.126 176.300 -0.172 0.000 1.143 198 D CA -0.126 53.731 54.000 -0.237 0.000 1.010 198 D CB 0.070 40.821 40.800 -0.082 0.000 1.068 198 D HN 0.351 nan 8.370 nan 0.000 0.511 199 F N 0.984 120.926 119.950 -0.013 0.000 2.085 199 F HA -0.245 4.282 4.527 0.000 0.000 0.299 199 F C 2.111 178.010 175.800 0.166 0.000 1.096 199 F CA 1.226 59.256 58.000 0.049 0.000 1.227 199 F CB -0.282 38.737 39.000 0.033 0.000 0.983 199 F HN 0.287 nan 8.300 nan 0.000 0.482 200 D N -0.271 120.316 120.400 0.311 0.000 2.123 200 D HA -0.067 4.573 4.640 0.000 0.000 0.200 200 D C 2.375 178.828 176.300 0.256 0.000 0.976 200 D CA 1.375 55.539 54.000 0.273 0.000 0.831 200 D CB -0.648 40.268 40.800 0.194 0.000 0.974 200 D HN 0.252 nan 8.370 nan 0.000 0.469 201 A N 0.718 123.643 122.820 0.174 0.000 1.902 201 A HA -0.119 4.201 4.320 0.000 0.000 0.217 201 A C 2.491 180.169 177.584 0.157 0.000 1.181 201 A CA 1.151 53.272 52.037 0.140 0.000 0.623 201 A CB -0.636 18.419 19.000 0.091 0.000 0.818 201 A HN 0.145 nan 8.150 nan 0.000 0.443 202 V N -1.449 118.562 119.914 0.163 0.000 2.453 202 V HA -0.243 3.877 4.120 0.000 0.000 0.247 202 V C 2.321 178.489 176.094 0.124 0.000 1.048 202 V CA 1.854 64.205 62.300 0.085 0.000 1.049 202 V CB -1.105 30.775 31.823 0.094 0.000 0.672 202 V HN 0.718 nan 8.190 nan 0.000 0.457 203 Y N 1.738 122.188 120.300 0.249 0.000 2.145 203 Y HA -0.225 4.325 4.550 0.000 0.000 0.286 203 Y C 2.426 178.412 175.900 0.145 0.000 1.145 203 Y CA 1.750 60.049 58.100 0.332 0.000 1.148 203 Y CB -0.507 38.188 38.460 0.391 0.000 0.981 203 Y HN 0.138 nan 8.280 nan 0.000 0.507 204 A N -0.742 122.199 122.820 0.202 0.000 1.908 204 A HA -0.238 4.082 4.320 0.000 0.000 0.218 204 A C 2.497 180.047 177.584 -0.056 0.000 1.181 204 A CA 2.129 54.199 52.037 0.054 0.000 0.627 204 A CB -1.489 17.582 19.000 0.117 0.000 0.818 204 A HN 0.542 nan 8.150 nan 0.000 0.445 205 S N -0.755 114.937 115.700 -0.012 0.000 2.355 205 S HA -0.126 4.344 4.470 0.000 0.000 0.222 205 S C 1.941 176.481 174.600 -0.099 0.000 1.031 205 S CA 1.601 59.808 58.200 0.011 0.000 0.993 205 S CB -0.574 62.749 63.200 0.204 0.000 0.859 205 S HN 0.306 nan 8.310 nan 0.000 0.453 206 V N 2.685 122.418 119.914 -0.301 0.000 2.282 206 V HA -0.209 3.911 4.120 0.000 0.000 0.249 206 V C 2.696 178.541 176.094 -0.414 0.000 1.057 206 V CA 2.405 64.388 62.300 -0.529 0.000 1.032 206 V CB -0.895 30.239 31.823 -1.147 0.000 0.645 206 V HN 0.525 nan 8.190 nan 0.000 0.447 207 R N 0.337 120.590 120.500 -0.412 0.000 2.094 207 R HA -0.172 4.168 4.340 0.000 0.000 0.239 207 R C 2.383 178.578 176.300 -0.176 0.000 1.137 207 R CA 2.147 58.061 56.100 -0.310 0.000 0.943 207 R CB -0.955 29.121 30.300 -0.374 0.000 0.850 207 R HN 0.515 nan 8.270 nan 0.000 0.433 208 G N 1.042 109.761 108.800 -0.135 0.000 2.440 208 G HA2 -0.243 3.717 3.960 0.000 0.000 0.218 208 G HA3 -0.243 3.717 3.960 0.000 0.000 0.218 208 G C 1.521 176.383 174.900 -0.064 0.000 1.154 208 G CA 0.928 45.983 45.100 -0.075 0.000 0.767 208 G HN 0.272 nan 8.290 nan 0.000 0.552 209 L N -0.169 121.003 121.223 -0.084 0.000 2.046 209 L HA -0.025 4.315 4.340 0.000 0.000 0.208 209 L C 2.938 179.769 176.870 -0.065 0.000 1.077 209 L CA 0.571 55.369 54.840 -0.071 0.000 0.747 209 L CB -0.439 41.571 42.059 -0.082 0.000 0.896 209 L HN 0.197 nan 8.230 nan 0.000 0.432 210 L N -0.562 120.603 121.223 -0.095 0.000 2.017 210 L HA -0.248 4.092 4.340 0.000 0.000 0.208 210 L C 2.551 179.426 176.870 0.008 0.000 1.073 210 L CA 1.322 56.126 54.840 -0.060 0.000 0.745 210 L CB -0.532 41.469 42.059 -0.097 0.000 0.894 210 L HN 0.248 nan 8.230 nan 0.000 0.432 211 L N -0.171 121.049 121.223 -0.005 0.000 2.017 211 L HA -0.250 4.091 4.340 0.000 0.000 0.208 211 L C 2.758 179.687 176.870 0.099 0.000 1.073 211 L CA 1.431 56.303 54.840 0.053 0.000 0.745 211 L CB -0.544 41.524 42.059 0.014 0.000 0.894 211 L HN 0.278 nan 8.230 nan 0.000 0.432 212 K N 0.471 120.895 120.400 0.040 0.000 2.009 212 K HA -0.227 4.093 4.320 0.000 0.000 0.210 212 K C 2.138 178.757 176.600 0.032 0.000 1.049 212 K CA 1.598 57.901 56.287 0.027 0.000 0.929 212 K CB -0.160 32.340 32.500 0.000 0.000 0.714 212 K HN 0.262 nan 8.250 nan 0.000 0.440 213 A N 0.638 123.477 122.820 0.032 0.000 1.940 213 A HA -0.170 4.150 4.320 0.000 0.000 0.219 213 A C 1.994 179.609 177.584 0.051 0.000 1.176 213 A CA 1.423 53.476 52.037 0.026 0.000 0.631 213 A CB -0.784 18.223 19.000 0.012 0.000 0.814 213 A HN 0.559 nan 8.150 nan 0.000 0.446 214 F N 0.875 120.804 119.950 -0.035 0.000 2.084 214 F HA -0.002 4.525 4.527 0.000 0.000 0.296 214 F C 2.492 178.274 175.800 -0.030 0.000 1.111 214 F CA 1.283 59.263 58.000 -0.035 0.000 1.224 214 F CB -0.541 38.433 39.000 -0.042 0.000 0.991 214 F HN 0.233 nan 8.300 nan 0.000 0.471 215 A N -0.087 122.698 122.820 -0.058 0.000 1.873 215 A HA -0.147 4.174 4.320 0.000 0.000 0.215 215 A C 2.087 179.587 177.584 -0.140 0.000 1.186 215 A CA 1.740 53.693 52.037 -0.140 0.000 0.616 215 A CB -0.841 18.175 19.000 0.026 0.000 0.823 215 A HN 0.542 nan 8.150 nan 0.000 0.442 216 E N -0.540 119.618 120.200 -0.070 0.000 2.435 216 E HA 0.011 4.361 4.350 0.000 0.000 0.195 216 E C -0.209 176.368 176.600 -0.038 0.000 1.029 216 E CA 0.314 56.688 56.400 -0.044 0.000 0.865 216 E CB 0.059 29.748 29.700 -0.019 0.000 0.833 216 E HN 0.413 nan 8.360 nan 0.000 0.510 217 T N 0.592 115.105 114.554 -0.068 0.000 2.794 217 T HA 0.054 4.405 4.350 0.000 0.000 0.296 217 T C -0.460 174.216 174.700 -0.039 0.000 0.949 217 T CA -0.254 61.825 62.100 -0.036 0.000 1.101 217 T CB 0.528 69.373 68.868 -0.039 0.000 0.905 217 T HN 0.097 nan 8.240 nan 0.000 0.516 218 H N 2.586 121.618 119.070 -0.063 0.000 3.015 218 H HA 0.333 4.889 4.556 0.000 0.000 0.268 218 H C 0.405 175.709 175.328 -0.041 0.000 1.113 218 H CA 0.030 56.045 56.048 -0.055 0.000 1.479 218 H CB 0.092 29.840 29.762 -0.024 0.000 1.493 218 H HN 0.489 nan 8.280 nan 0.000 0.486 219 S N 4.553 120.061 115.700 -0.319 0.000 2.528 219 S HA 0.129 4.600 4.470 0.000 0.000 0.277 219 S C 1.078 175.554 174.600 -0.207 0.000 1.297 219 S CA -0.608 57.464 58.200 -0.212 0.000 1.052 219 S CB 0.201 63.291 63.200 -0.184 0.000 0.917 219 S HN 0.794 nan 8.310 nan 0.000 0.492 220 L N 3.640 124.815 121.223 -0.080 0.000 2.664 220 L HA 0.511 4.851 4.340 0.000 0.000 0.233 220 L C 0.553 177.452 176.870 0.050 0.000 1.113 220 L CA -0.052 54.752 54.840 -0.059 0.000 0.896 220 L CB 0.118 42.151 42.059 -0.044 0.000 1.163 220 L HN 0.736 nan 8.230 nan 0.000 0.497 221 A N -0.651 122.209 122.820 0.068 0.000 2.586 221 A HA 0.260 4.581 4.320 0.000 0.000 0.296 221 A C 0.017 177.622 177.584 0.035 0.000 1.040 221 A CA -0.607 51.507 52.037 0.129 0.000 0.701 221 A CB 0.555 19.678 19.000 0.205 0.000 1.277 221 A HN -0.038 nan 8.150 nan 0.000 0.413 222 L N 0.399 121.613 121.223 -0.015 0.000 2.079 222 L HA -0.243 4.097 4.340 0.000 0.000 0.210 222 L C 2.486 179.377 176.870 0.035 0.000 1.081 222 L CA 2.295 57.136 54.840 0.002 0.000 0.752 222 L CB -0.170 41.869 42.059 -0.033 0.000 0.896 222 L HN 1.050 nan 8.230 nan 0.000 0.433 223 Q N -0.646 119.174 119.800 0.033 0.000 2.061 223 Q HA -0.303 4.038 4.340 0.000 0.000 0.204 223 Q C 2.121 178.174 176.000 0.088 0.000 0.984 223 Q CA 1.979 57.815 55.803 0.055 0.000 0.846 223 Q CB -0.307 28.459 28.738 0.047 0.000 0.902 223 Q HN 0.478 nan 8.270 nan 0.000 0.421 224 Q N -0.316 119.531 119.800 0.077 0.000 2.084 224 Q HA -0.160 4.180 4.340 0.000 0.000 0.202 224 Q C 1.774 177.846 176.000 0.120 0.000 0.978 224 Q CA 1.790 57.650 55.803 0.096 0.000 0.844 224 Q CB -0.006 28.767 28.738 0.059 0.000 0.898 224 Q HN 0.427 nan 8.270 nan 0.000 0.426 225 T N 1.486 116.086 114.554 0.076 0.000 2.684 225 T HA -0.202 4.148 4.350 0.000 0.000 0.267 225 T C 1.764 176.524 174.700 0.100 0.000 1.036 225 T CA 1.680 63.822 62.100 0.069 0.000 1.148 225 T CB -0.260 68.642 68.868 0.057 0.000 0.863 225 T HN 0.370 nan 8.240 nan 0.000 0.436 226 M N -0.131 119.533 119.600 0.106 0.000 2.080 226 M HA -0.168 4.312 4.480 0.000 0.000 0.260 226 M C 2.151 178.505 176.300 0.090 0.000 1.068 226 M CA 1.730 57.084 55.300 0.090 0.000 1.109 226 M CB -0.320 32.327 32.600 0.079 0.000 1.342 226 M HN 0.298 nan 8.290 nan 0.000 0.405 227 Y N 1.488 121.797 120.300 0.016 0.000 2.128 227 Y HA -0.280 4.270 4.550 0.000 0.000 0.284 227 Y C 2.202 178.108 175.900 0.010 0.000 1.154 227 Y CA 2.165 60.271 58.100 0.011 0.000 1.149 227 Y CB -0.312 38.154 38.460 0.011 0.000 0.976 227 Y HN 0.323 nan 8.280 nan 0.000 0.505 228 E N -0.192 120.017 120.200 0.016 0.000 2.153 228 E HA -0.216 4.135 4.350 0.000 0.000 0.194 228 E C 2.256 178.802 176.600 -0.090 0.000 0.988 228 E CA 1.579 57.947 56.400 -0.054 0.000 0.811 228 E CB -0.430 29.291 29.700 0.034 0.000 0.746 228 E HN 0.614 nan 8.360 nan 0.000 0.466 229 M N -0.151 119.422 119.600 -0.045 0.000 2.099 229 M HA -0.069 4.412 4.480 0.000 0.000 0.262 229 M C 2.385 178.625 176.300 -0.100 0.000 1.067 229 M CA 1.772 57.047 55.300 -0.043 0.000 1.124 229 M CB -0.523 32.081 32.600 0.006 0.000 1.353 229 M HN 0.130 nan 8.290 nan 0.000 0.410 230 G N -0.171 108.551 108.800 -0.130 0.000 2.418 230 G HA2 -0.222 3.739 3.960 0.000 0.000 0.217 230 G HA3 -0.222 3.739 3.960 0.000 0.000 0.217 230 G C 1.593 176.365 174.900 -0.214 0.000 1.158 230 G CA 0.765 45.771 45.100 -0.156 0.000 0.771 230 G HN 0.369 nan 8.290 nan 0.000 0.545 231 R N 0.490 120.786 120.500 -0.339 0.000 2.081 231 R HA 0.004 4.344 4.340 0.000 0.000 0.235 231 R C 2.869 179.072 176.300 -0.163 0.000 1.131 231 R CA 1.443 57.356 56.100 -0.312 0.000 0.960 231 R CB -0.383 29.670 30.300 -0.412 0.000 0.856 231 R HN 0.281 nan 8.270 nan 0.000 0.436 232 A N 0.131 122.871 122.820 -0.134 0.000 1.940 232 A HA -0.117 4.203 4.320 0.000 0.000 0.219 232 A C 2.210 179.748 177.584 -0.077 0.000 1.176 232 A CA 1.652 53.635 52.037 -0.090 0.000 0.631 232 A CB -0.414 18.541 19.000 -0.074 0.000 0.814 232 A HN 0.240 nan 8.150 nan 0.000 0.446 233 V N 0.016 119.876 119.914 -0.090 0.000 2.323 233 V HA -0.214 3.906 4.120 0.000 0.000 0.244 233 V C 2.398 178.486 176.094 -0.009 0.000 1.041 233 V CA 1.847 64.107 62.300 -0.066 0.000 1.025 233 V CB -0.628 31.091 31.823 -0.174 0.000 0.656 233 V HN 0.566 nan 8.190 nan 0.000 0.451 234 I N -0.049 120.498 120.570 -0.038 0.000 2.286 234 I HA -0.229 3.942 4.170 0.000 0.000 0.248 234 I C 2.513 178.626 176.117 -0.008 0.000 1.115 234 I CA 1.578 62.874 61.300 -0.006 0.000 1.392 234 I CB -0.384 37.604 38.000 -0.020 0.000 1.065 234 I HN 0.397 nan 8.210 nan 0.000 0.418 235 E N 0.038 120.215 120.200 -0.038 0.000 2.204 235 E HA -0.145 4.206 4.350 0.000 0.000 0.194 235 E C 1.912 178.473 176.600 -0.065 0.000 0.989 235 E CA 1.427 57.801 56.400 -0.043 0.000 0.824 235 E CB 0.037 29.707 29.700 -0.050 0.000 0.756 235 E HN 0.472 nan 8.360 nan 0.000 0.477 236 T N -0.903 113.598 114.554 -0.088 0.000 3.031 236 T HA 0.018 4.368 4.350 0.000 0.000 0.254 236 T C -0.033 174.440 174.700 -0.378 0.000 1.060 236 T CA 0.512 62.483 62.100 -0.216 0.000 1.135 236 T CB 0.076 68.799 68.868 -0.240 0.000 0.896 236 T HN 0.103 nan 8.240 nan 0.000 0.472 237 H N 0.538 119.588 119.070 -0.034 0.000 2.708 237 H HA 0.311 4.867 4.556 0.000 0.000 0.320 237 H C -2.072 173.273 175.328 0.028 0.000 0.991 237 H CA -1.926 54.122 56.048 -0.000 0.000 1.243 237 H CB 1.796 31.562 29.762 0.006 0.000 1.446 237 H HN -0.062 nan 8.280 nan 0.000 0.502 238 P HA -0.145 nan 4.420 nan 0.000 0.223 238 P C 1.185 178.562 177.300 0.129 0.000 1.151 238 P CA 0.772 63.925 63.100 0.089 0.000 0.787 238 P CB 0.493 32.222 31.700 0.048 0.000 0.788 239 E N -0.216 120.093 120.200 0.182 0.000 2.482 239 E HA -0.034 4.316 4.350 0.000 0.000 0.196 239 E C 0.415 177.206 176.600 0.318 0.000 1.047 239 E CA 0.458 56.989 56.400 0.219 0.000 0.869 239 E CB -0.358 29.459 29.700 0.194 0.000 0.836 239 E HN 0.310 nan 8.360 nan 0.000 0.520 240 I N 1.849 122.577 120.570 0.263 0.000 2.354 240 I HA 0.123 4.293 4.170 0.000 0.000 0.292 240 I C 0.283 176.488 176.117 0.147 0.000 0.989 240 I CA -0.571 60.855 61.300 0.210 0.000 1.188 240 I CB 1.612 39.703 38.000 0.150 0.000 1.342 240 I HN -0.274 nan 8.210 nan 0.000 0.457 241 D N 3.916 124.399 120.400 0.138 0.000 2.240 241 D HA 0.012 4.653 4.640 0.000 0.000 0.206 241 D C 0.176 176.549 176.300 0.123 0.000 0.963 241 D CA 1.027 55.100 54.000 0.122 0.000 0.863 241 D CB 0.545 41.418 40.800 0.121 0.000 0.973 241 D HN 0.736 nan 8.370 nan 0.000 0.501 242 E N -0.924 119.367 120.200 0.151 0.000 2.416 242 E HA 0.449 4.799 4.350 0.000 0.000 0.280 242 E C -1.473 175.237 176.600 0.184 0.000 1.055 242 E CA -0.965 55.522 56.400 0.143 0.000 0.825 242 E CB 1.693 31.487 29.700 0.157 0.000 1.312 242 E HN -0.108 nan 8.360 nan 0.000 0.452 243 I N 0.711 121.350 120.570 0.114 0.000 2.512 243 I HA 0.377 4.548 4.170 0.000 0.000 0.287 243 I C -1.631 174.502 176.117 0.027 0.000 1.069 243 I CA -0.485 60.901 61.300 0.143 0.000 1.056 243 I CB 1.605 39.661 38.000 0.094 0.000 1.229 243 I HN 0.542 nan 8.210 nan 0.000 0.429 244 K N 7.799 128.192 120.400 -0.011 0.000 2.164 244 K HA 0.760 5.080 4.320 0.000 0.000 0.258 244 K C -1.106 175.479 176.600 -0.025 0.000 0.951 244 K CA -0.752 55.453 56.287 -0.137 0.000 0.844 244 K CB 2.017 34.258 32.500 -0.432 0.000 1.099 244 K HN 0.574 nan 8.250 nan 0.000 0.435 245 M N 0.771 120.351 119.600 -0.033 0.000 2.501 245 M HA 0.218 4.699 4.480 0.000 0.000 0.293 245 M C -0.928 175.365 176.300 -0.012 0.000 1.192 245 M CA -0.658 54.642 55.300 0.001 0.000 0.886 245 M CB 2.565 35.173 32.600 0.013 0.000 1.710 245 M HN 0.410 nan 8.290 nan 0.000 0.457 246 S N 3.492 119.191 115.700 -0.002 0.000 2.718 246 S HA 0.686 5.156 4.470 0.000 0.000 0.294 246 S C -1.411 173.186 174.600 -0.005 0.000 1.157 246 S CA -0.616 57.583 58.200 -0.001 0.000 1.121 246 S CB 0.307 63.510 63.200 0.005 0.000 1.015 246 S HN 0.618 nan 8.310 nan 0.000 0.479 247 L N 7.064 128.284 121.223 -0.005 0.000 2.319 247 L HA 0.560 4.900 4.340 0.000 0.000 0.281 247 L C -2.273 174.589 176.870 -0.014 0.000 1.005 247 L CA -2.069 52.758 54.840 -0.022 0.000 0.828 247 L CB 2.099 44.146 42.059 -0.020 0.000 1.227 247 L HN 0.421 nan 8.230 nan 0.000 0.415 248 P HA 0.101 nan 4.420 nan 0.000 0.284 248 P C -1.025 176.229 177.300 -0.077 0.000 1.253 248 P CA -0.550 62.551 63.100 0.003 0.000 0.800 248 P CB 1.420 33.052 31.700 -0.113 0.000 0.961 249 N N 2.940 121.582 118.700 -0.096 0.000 2.645 249 N HA 0.059 4.799 4.740 0.000 0.000 0.233 249 N C -0.288 174.956 175.510 -0.445 0.000 1.058 249 N CA -0.179 52.749 53.050 -0.203 0.000 0.942 249 N CB -0.049 38.345 38.487 -0.155 0.000 1.210 249 N HN 0.147 nan 8.380 nan 0.000 0.512 250 K N 3.269 123.495 120.400 -0.289 0.000 2.167 250 K HA 0.057 4.377 4.320 0.000 0.000 0.275 250 K C -0.398 176.086 176.600 -0.194 0.000 1.103 250 K CA -0.312 55.807 56.287 -0.279 0.000 0.963 250 K CB -0.246 32.161 32.500 -0.154 0.000 1.243 250 K HN 0.573 nan 8.250 nan 0.000 0.407 251 H N 1.719 120.685 119.070 -0.175 0.000 3.070 251 H HA -0.022 4.534 4.556 0.000 0.000 0.313 251 H C -0.383 174.626 175.328 -0.532 0.000 0.997 251 H CA 0.198 55.988 56.048 -0.431 0.000 1.438 251 H CB 0.173 29.476 29.762 -0.766 0.000 1.455 251 H HN 0.384 nan 8.280 nan 0.000 0.575 252 H N 3.227 122.059 119.070 -0.396 0.000 2.718 252 H HA 0.178 4.735 4.556 0.000 0.000 0.295 252 H C -0.843 174.451 175.328 -0.057 0.000 1.051 252 H CA -0.650 55.273 56.048 -0.208 0.000 1.260 252 H CB -0.088 29.543 29.762 -0.218 0.000 1.403 252 H HN 0.449 nan 8.280 nan 0.000 0.488 253 F N 2.479 122.588 119.950 0.266 0.000 2.438 253 F HA 0.104 4.631 4.527 0.000 0.000 0.356 253 F C 0.474 176.456 175.800 0.304 0.000 1.099 253 F CA -0.838 57.329 58.000 0.279 0.000 1.185 253 F CB 0.508 39.647 39.000 0.230 0.000 1.115 253 F HN 0.352 nan 8.300 nan 0.000 0.526 254 L N 5.241 126.675 121.223 0.352 0.000 2.433 254 L HA 0.222 4.562 4.340 0.000 0.000 0.275 254 L C -0.296 176.595 176.870 0.035 0.000 1.128 254 L CA 0.137 54.950 54.840 -0.046 0.000 0.875 254 L CB 0.008 42.027 42.059 -0.066 0.000 1.171 254 L HN 0.353 nan 8.230 nan 0.000 0.463 255 V N 4.489 124.397 119.914 -0.011 0.000 2.655 255 V HA 0.020 4.141 4.120 0.000 0.000 0.300 255 V C 0.222 176.296 176.094 -0.032 0.000 1.044 255 V CA -0.290 62.026 62.300 0.027 0.000 1.095 255 V CB 1.015 32.863 31.823 0.043 0.000 0.952 255 V HN 0.764 nan 8.190 nan 0.000 0.485 256 D N 4.114 124.486 120.400 -0.046 0.000 2.339 256 D HA 0.271 4.912 4.640 0.000 0.000 0.241 256 D C 0.467 176.664 176.300 -0.171 0.000 1.183 256 D CA 0.007 53.950 54.000 -0.094 0.000 0.859 256 D CB 0.856 41.596 40.800 -0.100 0.000 1.067 256 D HN 0.436 nan 8.370 nan 0.000 0.484 257 L N 2.995 124.134 121.223 -0.140 0.000 2.693 257 L HA 0.087 4.427 4.340 0.000 0.000 0.235 257 L C 1.959 178.709 176.870 -0.201 0.000 1.127 257 L CA -0.227 54.517 54.840 -0.159 0.000 0.914 257 L CB 0.129 42.205 42.059 0.028 0.000 1.193 257 L HN 0.359 nan 8.230 nan 0.000 0.502 258 Q N 0.585 120.281 119.800 -0.175 0.000 2.181 258 Q HA -0.156 4.184 4.340 0.000 0.000 0.205 258 Q C -0.399 175.499 176.000 -0.169 0.000 0.980 258 Q CA 1.527 57.255 55.803 -0.124 0.000 0.862 258 Q CB -1.262 27.421 28.738 -0.091 0.000 0.905 258 Q HN 0.411 nan 8.270 nan 0.000 0.429 259 P HA -0.116 nan 4.420 nan 0.000 0.222 259 P C 0.417 177.637 177.300 -0.133 0.000 1.147 259 P CA 1.063 63.968 63.100 -0.325 0.000 0.790 259 P CB -0.193 31.180 31.700 -0.544 0.000 0.780 260 F N -2.593 117.354 119.950 -0.005 0.000 2.641 260 F HA 0.366 4.893 4.527 0.001 0.000 0.302 260 F C 1.599 177.397 175.800 -0.003 0.000 1.098 260 F CA -0.188 57.809 58.000 -0.004 0.000 1.318 260 F CB -0.115 38.882 39.000 -0.005 0.000 1.035 260 F HN -0.072 nan 8.300 nan 0.000 0.551 261 G N 1.104 109.970 108.800 0.111 0.000 2.155 261 G HA2 -0.283 3.677 3.960 0.000 0.000 0.257 261 G HA3 -0.283 3.677 3.960 0.000 0.000 0.257 261 G C -0.071 174.867 174.900 0.063 0.000 0.983 261 G CA -0.104 45.037 45.100 0.069 0.000 0.676 261 G HN 0.439 nan 8.290 nan 0.000 0.528 262 Q N 0.401 120.247 119.800 0.076 0.000 2.301 262 Q HA 0.544 4.884 4.340 0.000 0.000 0.267 262 Q C -0.360 175.654 176.000 0.024 0.000 1.035 262 Q CA -0.602 55.238 55.803 0.062 0.000 0.856 262 Q CB 1.651 30.450 28.738 0.101 0.000 1.337 262 Q HN 0.483 nan 8.270 nan 0.000 0.450 263 D N 0.180 120.590 120.400 0.017 0.000 2.440 263 D HA 0.229 4.869 4.640 0.000 0.000 0.258 263 D C -0.688 175.609 176.300 -0.006 0.000 1.092 263 D CA -0.706 53.294 54.000 -0.000 0.000 1.016 263 D CB 0.872 41.674 40.800 0.003 0.000 1.141 263 D HN 0.335 nan 8.370 nan 0.000 0.552 264 N N 0.093 118.778 118.700 -0.024 0.000 2.675 264 N HA 0.248 4.988 4.740 0.000 0.000 0.254 264 N C -2.631 172.848 175.510 -0.051 0.000 1.224 264 N CA -1.565 51.454 53.050 -0.051 0.000 0.777 264 N CB 1.358 39.788 38.487 -0.095 0.000 1.256 264 N HN 0.169 nan 8.380 nan 0.000 0.531 265 P HA 0.184 nan 4.420 nan 0.000 0.231 265 P C -0.825 176.494 177.300 0.032 0.000 1.756 265 P CA 0.021 63.128 63.100 0.011 0.000 0.990 265 P CB -0.521 31.194 31.700 0.026 0.000 1.973 266 N N 0.664 119.360 118.700 -0.005 0.000 2.754 266 N HA -0.150 4.590 4.740 0.000 0.000 0.248 266 N C 0.483 176.096 175.510 0.172 0.000 1.093 266 N CA 0.895 54.002 53.050 0.095 0.000 0.699 266 N CB -1.429 37.193 38.487 0.225 0.000 1.016 266 N HN 0.522 nan 8.380 nan 0.000 0.552 267 E N -0.658 119.509 120.200 -0.055 0.000 2.288 267 E HA 0.143 4.493 4.350 0.000 0.000 0.200 267 E C 0.093 176.732 176.600 0.065 0.000 0.880 267 E CA 0.324 56.787 56.400 0.105 0.000 0.971 267 E CB 0.708 30.447 29.700 0.066 0.000 0.954 267 E HN 0.058 nan 8.360 nan 0.000 0.489 268 V N 2.707 122.491 119.914 -0.216 0.000 2.350 268 V HA 0.305 4.425 4.120 0.000 0.000 0.276 268 V C -0.872 175.054 176.094 -0.279 0.000 1.028 268 V CA -0.261 61.987 62.300 -0.086 0.000 0.860 268 V CB 0.243 32.055 31.823 -0.019 0.000 0.990 268 V HN 0.047 nan 8.190 nan 0.000 0.453 269 F N 3.372 123.420 119.950 0.164 0.000 2.579 269 F HA 0.529 5.056 4.527 0.000 0.000 0.324 269 F C -0.384 175.561 175.800 0.242 0.000 1.058 269 F CA -1.195 56.930 58.000 0.207 0.000 0.944 269 F CB 1.680 40.811 39.000 0.218 0.000 1.245 269 F HN 0.494 nan 8.300 nan 0.000 0.477 270 Y N 1.384 121.880 120.300 0.326 0.000 2.342 270 Y HA 0.727 5.277 4.550 0.000 0.000 0.338 270 Y C -0.724 175.248 175.900 0.120 0.000 0.965 270 Y CA -1.178 57.048 58.100 0.210 0.000 1.159 270 Y CB 1.000 39.596 38.460 0.226 0.000 1.157 270 Y HN 0.737 nan 8.280 nan 0.000 0.486 271 A N 5.941 128.619 122.820 -0.235 0.000 2.527 271 A HA 0.650 4.971 4.320 0.000 0.000 0.313 271 A C 0.077 177.270 177.584 -0.652 0.000 1.410 271 A CA -0.120 51.532 52.037 -0.642 0.000 1.060 271 A CB -0.777 17.901 19.000 -0.536 0.000 1.137 271 A HN 0.971 nan 8.150 nan 0.000 0.542 272 A N 2.469 124.807 122.820 -0.804 0.000 2.388 272 A HA 0.442 4.763 4.320 0.000 0.000 0.257 272 A C 0.568 178.056 177.584 -0.159 0.000 1.095 272 A CA -0.319 51.438 52.037 -0.466 0.000 0.791 272 A CB 0.227 19.162 19.000 -0.109 0.000 1.029 272 A HN 0.766 nan 8.150 nan 0.000 0.489 273 D N 0.881 121.274 120.400 -0.012 0.000 2.165 273 D HA 0.065 4.705 4.640 0.000 0.000 0.213 273 D C 0.475 176.835 176.300 0.100 0.000 0.983 273 D CA 1.186 55.191 54.000 0.008 0.000 0.881 273 D CB 0.101 40.927 40.800 0.044 0.000 1.028 273 D HN 0.610 nan 8.370 nan 0.000 0.457 274 R N 0.634 121.235 120.500 0.169 0.000 2.744 274 R HA 0.474 4.815 4.340 0.000 0.000 0.279 274 R C -2.069 174.350 176.300 0.197 0.000 0.977 274 R CA -1.274 54.971 56.100 0.242 0.000 0.906 274 R CB 2.148 32.569 30.300 0.200 0.000 1.197 274 R HN 0.111 nan 8.270 nan 0.000 0.463 275 P HA 0.305 nan 4.420 nan 0.000 0.293 275 P C -1.499 175.934 177.300 0.220 0.000 1.304 275 P CA -0.311 62.853 63.100 0.107 0.000 0.767 275 P CB 0.539 32.243 31.700 0.006 0.000 1.247 276 Y N -4.485 115.832 120.300 0.029 0.000 2.521 276 Y HA 0.586 5.136 4.550 0.000 0.000 0.332 276 Y C -0.103 175.747 175.900 -0.084 0.000 1.121 276 Y CA -1.477 56.543 58.100 -0.134 0.000 1.037 276 Y CB 0.336 38.650 38.460 -0.243 0.000 1.330 276 Y HN 0.564 nan 8.280 nan 0.000 0.452 277 G N 1.858 110.643 108.800 -0.026 0.000 2.491 277 G HA2 0.389 4.349 3.960 0.000 0.000 0.238 277 G HA3 0.389 4.349 3.960 0.000 0.000 0.238 277 G C -1.557 173.353 174.900 0.017 0.000 1.277 277 G CA -0.328 44.765 45.100 -0.012 0.000 0.851 277 G HN 0.815 nan 8.290 nan 0.000 0.573 278 L N 2.413 123.625 121.223 -0.019 0.000 2.457 278 L HA 0.580 4.920 4.340 0.000 0.000 0.266 278 L C -1.156 175.711 176.870 -0.005 0.000 0.979 278 L CA -0.738 54.119 54.840 0.028 0.000 0.857 278 L CB 1.545 43.615 42.059 0.018 0.000 1.213 278 L HN 0.324 nan 8.230 nan 0.000 0.418 279 I N 4.307 124.876 120.570 -0.002 0.000 2.377 279 I HA 0.531 4.701 4.170 0.000 0.000 0.293 279 I C -0.291 175.825 176.117 -0.002 0.000 0.987 279 I CA -0.086 61.210 61.300 -0.008 0.000 1.185 279 I CB 1.739 39.731 38.000 -0.012 0.000 1.341 279 I HN 0.589 nan 8.210 nan 0.000 0.455 280 E N 5.140 125.337 120.200 -0.006 0.000 2.383 280 E HA 0.929 5.280 4.350 0.000 0.000 0.275 280 E C -1.346 175.245 176.600 -0.016 0.000 0.918 280 E CA -1.288 55.104 56.400 -0.013 0.000 0.764 280 E CB 2.679 32.366 29.700 -0.023 0.000 1.252 280 E HN 0.606 nan 8.360 nan 0.000 0.449 281 A N 0.979 123.784 122.820 -0.025 0.000 2.567 281 A HA 0.640 4.961 4.320 0.000 0.000 0.291 281 A C -1.318 176.235 177.584 -0.052 0.000 1.048 281 A CA -0.765 51.258 52.037 -0.023 0.000 0.661 281 A CB 1.938 20.954 19.000 0.026 0.000 1.288 281 A HN 0.382 nan 8.150 nan 0.000 0.424 282 T N 1.197 115.718 114.554 -0.055 0.000 2.786 282 T HA 0.575 4.925 4.350 0.000 0.000 0.283 282 T C -0.855 173.842 174.700 -0.006 0.000 0.992 282 T CA 0.018 62.068 62.100 -0.083 0.000 0.954 282 T CB 0.426 69.204 68.868 -0.151 0.000 0.934 282 T HN 0.399 nan 8.240 nan 0.000 0.440 283 I N 4.612 125.181 120.570 -0.002 0.000 2.330 283 I HA 0.325 4.495 4.170 0.000 0.000 0.289 283 I C 0.313 176.438 176.117 0.014 0.000 1.001 283 I CA -0.315 60.993 61.300 0.014 0.000 1.193 283 I CB 1.275 39.232 38.000 -0.071 0.000 1.345 283 I HN 0.604 nan 8.210 nan 0.000 0.461 284 Q N 5.199 125.022 119.800 0.039 0.000 2.445 284 Q HA 0.639 4.979 4.340 0.000 0.000 0.281 284 Q C -0.453 175.579 176.000 0.053 0.000 1.101 284 Q CA -1.223 54.611 55.803 0.052 0.000 0.833 284 Q CB 1.885 30.660 28.738 0.063 0.000 1.416 284 Q HN 0.456 nan 8.270 nan 0.000 0.451 285 R N 1.280 121.817 120.500 0.061 0.000 2.267 285 R HA 0.042 4.383 4.340 0.000 0.000 0.319 285 R C -0.315 176.020 176.300 0.059 0.000 1.067 285 R CA -0.113 56.021 56.100 0.056 0.000 0.936 285 R CB 0.712 31.050 30.300 0.063 0.000 1.006 285 R HN 0.782 nan 8.270 nan 0.000 0.452 286 E N 3.225 123.457 120.200 0.054 0.000 2.694 286 E HA -0.106 4.244 4.350 0.000 0.000 0.250 286 E C 0.430 177.061 176.600 0.051 0.000 0.963 286 E CA 1.358 57.789 56.400 0.052 0.000 0.949 286 E CB 0.123 29.851 29.700 0.047 0.000 0.911 286 E HN 0.936 nan 8.360 nan 0.000 0.500 287 G N 3.218 112.050 108.800 0.053 0.000 2.175 287 G HA2 -0.318 3.642 3.960 0.000 0.000 0.244 287 G HA3 -0.318 3.642 3.960 0.000 0.000 0.244 287 G C 0.191 175.129 174.900 0.064 0.000 0.982 287 G CA 0.326 45.459 45.100 0.053 0.000 0.641 287 G HN 0.883 nan 8.290 nan 0.000 0.527 288 S N -0.197 115.547 115.700 0.073 0.000 2.603 288 S HA 0.598 5.068 4.470 0.000 0.000 0.268 288 S C 0.568 175.229 174.600 0.103 0.000 1.317 288 S CA 0.059 58.313 58.200 0.090 0.000 1.012 288 S CB 1.682 64.941 63.200 0.098 0.000 0.926 288 S HN 0.759 nan 8.310 nan 0.000 0.539 289 R N 0.729 121.305 120.500 0.127 0.000 2.640 289 R HA 0.372 4.713 4.340 0.000 0.000 0.270 289 R C -0.127 176.269 176.300 0.160 0.000 1.024 289 R CA 0.229 56.416 56.100 0.145 0.000 1.085 289 R CB -0.099 30.315 30.300 0.191 0.000 0.963 289 R HN 0.853 nan 8.270 nan 0.000 0.426 290 A N 3.293 126.192 122.820 0.133 0.000 2.317 290 A HA 0.279 4.599 4.320 0.000 0.000 0.327 290 A C -0.486 177.186 177.584 0.147 0.000 1.178 290 A CA -0.082 52.029 52.037 0.123 0.000 0.817 290 A CB 0.988 20.035 19.000 0.078 0.000 1.189 290 A HN 0.968 nan 8.150 nan 0.000 0.489 291 D N 0.293 120.798 120.400 0.176 0.000 2.848 291 D HA -0.211 4.429 4.640 0.000 0.000 0.245 291 D C -0.209 176.249 176.300 0.263 0.000 1.122 291 D CA 1.353 55.476 54.000 0.204 0.000 0.769 291 D CB -1.929 38.938 40.800 0.111 0.000 1.025 291 D HN 0.933 nan 8.370 nan 0.000 0.423 292 H N 0.419 119.691 119.070 0.337 0.000 2.707 292 H HA 0.318 4.875 4.556 0.000 0.000 0.359 292 H C -1.469 173.935 175.328 0.128 0.000 1.113 292 H CA -1.097 55.065 56.048 0.189 0.000 1.422 292 H CB 1.074 30.903 29.762 0.112 0.000 1.443 292 H HN 0.019 nan 8.280 nan 0.000 0.591 293 P HA -0.161 nan 4.420 nan 0.000 0.218 293 P C 1.628 178.933 177.300 0.009 0.000 1.148 293 P CA 1.121 64.166 63.100 -0.092 0.000 0.822 293 P CB 0.095 31.679 31.700 -0.192 0.000 0.784 294 I N -1.937 118.678 120.570 0.076 0.000 2.502 294 I HA -0.208 3.962 4.170 0.000 0.000 0.258 294 I C 1.263 177.264 176.117 -0.193 0.000 1.172 294 I CA 1.390 62.621 61.300 -0.115 0.000 1.430 294 I CB -0.172 37.655 38.000 -0.288 0.000 1.086 294 I HN 0.010 nan 8.210 nan 0.000 0.440 295 W N -0.321 121.034 121.300 0.092 0.000 2.770 295 W HA -0.011 4.649 4.660 0.000 0.000 0.256 295 W C 2.555 179.086 176.519 0.019 0.000 1.291 295 W CA 0.150 57.520 57.345 0.041 0.000 1.396 295 W CB -0.203 29.287 29.460 0.049 0.000 1.114 295 W HN -0.027 nan 8.180 nan 0.000 0.637 296 S N 0.076 115.891 115.700 0.193 0.000 2.453 296 S HA -0.031 4.440 4.470 0.000 0.000 0.231 296 S C 1.114 175.750 174.600 0.060 0.000 1.005 296 S CA 0.977 59.242 58.200 0.109 0.000 0.949 296 S CB -1.298 61.942 63.200 0.066 0.000 0.774 296 S HN 0.530 nan 8.310 nan 0.000 0.510 297 N N 0.000 118.721 118.700 0.034 0.000 1.763 297 N HA 0.000 4.740 4.740 0.000 0.000 0.220 297 N CA 0.000 53.045 53.050 -0.008 0.000 0.885 297 N CB 0.000 38.493 38.487 0.010 0.000 1.341 297 N HN 0.000 nan 8.380 nan 0.000 0.667