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_F 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 0.000 174.698 174.700 -0.003 0.000 1.109 11 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 11 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 12 K N 1.968 122.366 120.400 -0.003 0.000 2.185 12 K HA 0.699 5.020 4.320 0.000 0.000 0.269 12 K C -1.018 175.580 176.600 -0.004 0.000 0.987 12 K CA -0.652 55.633 56.287 -0.004 0.000 0.865 12 K CB 2.771 35.269 32.500 -0.004 0.000 1.090 12 K HN 0.223 nan 8.250 nan 0.000 0.450 13 V N 3.401 123.313 119.914 -0.003 0.000 2.532 13 V HA 0.407 4.527 4.120 0.000 0.000 0.295 13 V C -0.102 175.989 176.094 -0.005 0.000 1.041 13 V CA -0.852 61.446 62.300 -0.003 0.000 0.926 13 V CB 1.504 33.326 31.823 -0.001 0.000 0.992 13 V HN 0.598 nan 8.190 nan 0.000 0.457 14 V N 2.840 122.750 119.914 -0.007 0.000 2.914 14 V HA 0.738 4.858 4.120 0.000 0.000 0.314 14 V C -0.806 175.276 176.094 -0.019 0.000 1.084 14 V CA -1.111 61.181 62.300 -0.012 0.000 0.963 14 V CB 1.881 33.697 31.823 -0.012 0.000 1.025 14 V HN 0.713 nan 8.190 nan 0.000 0.432 15 L N 4.257 125.461 121.223 -0.032 0.000 2.281 15 L HA 0.844 5.184 4.340 0.000 0.000 0.285 15 L C 0.675 177.507 176.870 -0.063 0.000 1.074 15 L CA 1.106 55.909 54.840 -0.062 0.000 0.817 15 L CB 0.579 42.573 42.059 -0.108 0.000 1.168 15 L HN 1.069 nan 8.230 nan 0.000 0.434 16 G N 3.675 112.442 108.800 -0.056 0.000 2.773 16 G HA2 0.247 4.207 3.960 0.000 0.000 0.186 16 G HA3 0.247 4.207 3.960 0.000 0.000 0.186 16 G C -0.632 174.239 174.900 -0.048 0.000 1.411 16 G CA -0.679 44.397 45.100 -0.040 0.000 1.054 16 G HN 0.674 nan 8.290 nan 0.000 0.579 17 Q N 0.061 119.845 119.800 -0.026 0.000 2.394 17 Q HA 0.244 4.585 4.340 0.000 0.000 0.303 17 Q C -0.347 175.642 176.000 -0.019 0.000 1.117 17 Q CA 0.980 56.775 55.803 -0.015 0.000 0.966 17 Q CB 0.292 29.027 28.738 -0.005 0.000 1.275 17 Q HN 0.693 nan 8.270 nan 0.000 0.429 18 N N -0.557 118.149 118.700 0.010 0.000 3.043 18 N HA 0.320 5.061 4.740 0.000 0.000 0.243 18 N C -2.025 173.547 175.510 0.103 0.000 1.347 18 N CA -0.895 52.178 53.050 0.037 0.000 0.896 18 N CB 1.298 39.759 38.487 -0.044 0.000 1.501 18 N HN 0.611 nan 8.380 nan 0.000 0.504 19 Q N -0.862 119.002 119.800 0.106 0.000 2.527 19 Q HA 0.546 4.886 4.340 0.000 0.000 0.280 19 Q C -1.922 174.120 176.000 0.071 0.000 0.977 19 Q CA -1.110 54.739 55.803 0.076 0.000 0.837 19 Q CB 1.867 30.576 28.738 -0.048 0.000 1.454 19 Q HN 0.850 nan 8.270 nan 0.000 0.387 20 Y N -1.257 118.908 120.300 -0.225 0.000 2.624 20 Y HA 0.893 5.443 4.550 0.000 0.000 0.334 20 Y C -0.704 175.016 175.900 -0.300 0.000 1.155 20 Y CA -0.004 57.943 58.100 -0.255 0.000 1.046 20 Y CB 1.451 39.730 38.460 -0.302 0.000 1.316 20 Y HN 1.140 nan 8.280 nan 0.000 0.457 21 G N 1.660 110.129 108.800 -0.552 0.000 2.336 21 G HA2 0.385 4.345 3.960 0.000 0.000 0.286 21 G HA3 0.385 4.345 3.960 0.000 0.000 0.286 21 G C -2.211 172.514 174.900 -0.291 0.000 1.269 21 G CA -1.220 43.516 45.100 -0.607 0.000 0.873 21 G HN 0.615 nan 8.290 nan 0.000 0.494 22 K N 0.409 120.656 120.400 -0.255 0.000 2.240 22 K HA 0.776 5.097 4.320 0.000 0.000 0.271 22 K C 0.094 176.617 176.600 -0.129 0.000 1.018 22 K CA 0.204 56.405 56.287 -0.143 0.000 0.874 22 K CB 1.074 33.514 32.500 -0.100 0.000 1.098 22 K HN 0.993 nan 8.250 nan 0.000 0.458 23 A N 3.728 126.491 122.820 -0.094 0.000 2.312 23 A HA 0.430 4.750 4.320 0.000 0.000 0.328 23 A C -0.806 176.755 177.584 -0.038 0.000 1.158 23 A CA -0.376 51.615 52.037 -0.077 0.000 0.821 23 A CB 0.128 19.085 19.000 -0.072 0.000 1.170 23 A HN 0.924 nan 8.150 nan 0.000 0.490 24 E N -0.103 120.081 120.200 -0.027 0.000 2.252 24 E HA -0.126 4.225 4.350 0.000 0.000 0.199 24 E C -0.885 175.729 176.600 0.023 0.000 1.352 24 E CA 0.375 56.780 56.400 0.008 0.000 0.682 24 E CB -1.606 28.105 29.700 0.019 0.000 1.142 24 E HN 0.378 nan 8.360 nan 0.000 0.367 25 V N 2.389 122.305 119.914 0.004 0.000 2.353 25 V HA 0.126 4.246 4.120 0.000 0.000 0.264 25 V C 0.840 176.959 176.094 0.041 0.000 1.049 25 V CA -0.292 62.012 62.300 0.006 0.000 0.896 25 V CB 0.958 32.716 31.823 -0.107 0.000 1.025 25 V HN 0.216 nan 8.190 nan 0.000 0.475 26 R N 4.458 125.034 120.500 0.127 0.000 2.248 26 R HA 0.363 4.703 4.340 0.000 0.000 0.337 26 R C -0.615 175.820 176.300 0.224 0.000 1.085 26 R CA -0.425 55.774 56.100 0.166 0.000 0.934 26 R CB 0.843 31.236 30.300 0.155 0.000 1.034 26 R HN 0.534 nan 8.270 nan 0.000 0.465 27 L N 3.214 124.538 121.223 0.169 0.000 2.329 27 L HA 0.494 4.834 4.340 0.000 0.000 0.279 27 L C -0.991 175.973 176.870 0.156 0.000 1.014 27 L CA -0.646 54.313 54.840 0.198 0.000 0.814 27 L CB 2.166 44.251 42.059 0.042 0.000 1.257 27 L HN 0.235 nan 8.230 nan 0.000 0.424 28 V N 4.368 124.367 119.914 0.142 0.000 2.525 28 V HA 0.525 4.645 4.120 0.000 0.000 0.299 28 V C -0.718 175.393 176.094 0.028 0.000 1.034 28 V CA -0.683 61.654 62.300 0.060 0.000 0.863 28 V CB 1.597 33.426 31.823 0.010 0.000 0.999 28 V HN 0.759 nan 8.190 nan 0.000 0.423 29 K N 4.689 125.085 120.400 -0.007 0.000 2.339 29 K HA 0.653 4.973 4.320 0.000 0.000 0.264 29 K C -1.219 175.292 176.600 -0.148 0.000 0.986 29 K CA -0.326 55.934 56.287 -0.046 0.000 0.866 29 K CB 1.612 34.099 32.500 -0.022 0.000 1.103 29 K HN 0.390 nan 8.250 nan 0.000 0.441 30 V N 4.022 123.846 119.914 -0.149 0.000 2.427 30 V HA 0.390 4.510 4.120 0.000 0.000 0.286 30 V C -0.246 175.721 176.094 -0.212 0.000 1.034 30 V CA -0.685 61.497 62.300 -0.196 0.000 0.893 30 V CB 1.715 33.425 31.823 -0.189 0.000 0.982 30 V HN 0.843 nan 8.190 nan 0.000 0.452 31 T N 6.022 120.446 114.554 -0.216 0.000 2.753 31 T HA 0.424 4.774 4.350 0.000 0.000 0.297 31 T C 0.401 174.953 174.700 -0.247 0.000 0.981 31 T CA -0.507 61.477 62.100 -0.192 0.000 0.956 31 T CB 0.151 68.931 68.868 -0.146 0.000 0.936 31 T HN 0.820 nan 8.240 nan 0.000 0.463 32 R N 1.585 121.915 120.500 -0.284 0.000 2.648 32 R HA 0.206 4.547 4.340 0.000 0.000 0.341 32 R C -0.040 176.184 176.300 -0.126 0.000 1.154 32 R CA -0.622 55.264 56.100 -0.357 0.000 1.228 32 R CB -0.675 29.104 30.300 -0.868 0.000 1.311 32 R HN 0.403 nan 8.270 nan 0.000 0.659 33 N N 0.165 118.825 118.700 -0.067 0.000 2.398 33 N HA -0.064 4.676 4.740 0.000 0.000 0.188 33 N C 0.018 175.532 175.510 0.007 0.000 1.122 33 N CA 0.520 53.552 53.050 -0.030 0.000 0.866 33 N CB 0.526 38.994 38.487 -0.032 0.000 0.970 33 N HN 0.454 nan 8.380 nan 0.000 0.462 34 T N -5.752 108.825 114.554 0.039 0.000 2.865 34 T HA 0.710 5.060 4.350 0.000 0.000 0.294 34 T C 0.646 175.438 174.700 0.154 0.000 1.119 34 T CA -0.562 61.581 62.100 0.072 0.000 1.007 34 T CB 1.371 70.274 68.868 0.059 0.000 1.225 34 T HN -0.066 nan 8.240 nan 0.000 0.515 35 A N 0.087 122.982 122.820 0.125 0.000 2.119 35 A HA 0.205 4.526 4.320 0.000 0.000 0.217 35 A C 1.480 179.161 177.584 0.161 0.000 1.153 35 A CA 0.654 52.768 52.037 0.129 0.000 0.692 35 A CB -0.559 18.472 19.000 0.050 0.000 0.799 35 A HN 0.648 nan 8.150 nan 0.000 0.458 36 R N 1.464 122.068 120.500 0.174 0.000 2.419 36 R HA 0.209 4.549 4.340 0.000 0.000 0.305 36 R C -0.685 175.796 176.300 0.301 0.000 1.242 36 R CA -0.138 56.068 56.100 0.176 0.000 1.105 36 R CB -1.081 29.284 30.300 0.108 0.000 1.116 36 R HN 0.625 nan 8.270 nan 0.000 0.523 37 H N 2.011 121.192 119.070 0.185 0.000 2.732 37 H HA 0.141 4.697 4.556 0.000 0.000 0.351 37 H C -0.139 175.323 175.328 0.223 0.000 1.090 37 H CA -0.330 55.836 56.048 0.196 0.000 1.431 37 H CB 1.106 31.030 29.762 0.270 0.000 1.447 37 H HN 0.402 nan 8.280 nan 0.000 0.582 38 E N 2.483 122.771 120.200 0.147 0.000 2.212 38 E HA 0.327 4.677 4.350 0.000 0.000 0.268 38 E C -0.456 176.030 176.600 -0.189 0.000 0.902 38 E CA -0.797 55.609 56.400 0.010 0.000 0.779 38 E CB 2.556 32.240 29.700 -0.027 0.000 1.172 38 E HN 0.364 nan 8.360 nan 0.000 0.409 39 I N 2.076 122.445 120.570 -0.337 0.000 2.436 39 I HA 0.271 4.441 4.170 0.000 0.000 0.289 39 I C -0.157 175.812 176.117 -0.247 0.000 1.010 39 I CA -0.544 60.480 61.300 -0.461 0.000 1.098 39 I CB 1.436 38.855 38.000 -0.968 0.000 1.266 39 I HN 0.301 nan 8.210 nan 0.000 0.434 40 Q N 3.959 123.646 119.800 -0.190 0.000 2.333 40 Q HA 0.418 4.758 4.340 0.000 0.000 0.268 40 Q C -1.228 174.785 176.000 0.021 0.000 1.007 40 Q CA -0.685 55.077 55.803 -0.068 0.000 0.810 40 Q CB 2.809 31.448 28.738 -0.165 0.000 1.264 40 Q HN 0.399 nan 8.270 nan 0.000 0.452 41 D N 3.671 124.139 120.400 0.115 0.000 2.505 41 D HA 0.478 5.118 4.640 0.000 0.000 0.250 41 D C -1.461 174.922 176.300 0.138 0.000 1.164 41 D CA -0.262 53.870 54.000 0.221 0.000 0.870 41 D CB 0.763 41.882 40.800 0.532 0.000 1.160 41 D HN 0.420 nan 8.370 nan 0.000 0.549 42 L N 2.684 123.964 121.223 0.095 0.000 2.333 42 L HA 0.566 4.906 4.340 0.000 0.000 0.263 42 L C 0.031 176.934 176.870 0.056 0.000 1.014 42 L CA -1.059 53.746 54.840 -0.057 0.000 0.820 42 L CB 2.293 44.288 42.059 -0.106 0.000 1.352 42 L HN 0.307 nan 8.230 nan 0.000 0.421 43 N N 0.695 119.373 118.700 -0.036 0.000 2.569 43 N HA 0.474 5.214 4.740 0.000 0.000 0.254 43 N C -1.599 173.898 175.510 -0.022 0.000 1.004 43 N CA -0.347 52.746 53.050 0.071 0.000 0.904 43 N CB 1.542 40.139 38.487 0.184 0.000 1.165 43 N HN 0.280 nan 8.380 nan 0.000 0.513 44 V N 2.198 122.104 119.914 -0.014 0.000 2.472 44 V HA 0.460 4.580 4.120 0.000 0.000 0.290 44 V C 0.312 176.385 176.094 -0.035 0.000 1.037 44 V CA -0.312 61.975 62.300 -0.023 0.000 0.908 44 V CB 1.584 33.408 31.823 0.002 0.000 0.985 44 V HN 0.531 nan 8.190 nan 0.000 0.454 45 T N 3.032 117.560 114.554 -0.043 0.000 2.841 45 T HA 0.470 4.820 4.350 0.000 0.000 0.285 45 T C -0.458 174.171 174.700 -0.119 0.000 0.991 45 T CA -0.362 61.685 62.100 -0.088 0.000 0.966 45 T CB 1.506 70.311 68.868 -0.105 0.000 0.962 45 T HN 0.713 nan 8.240 nan 0.000 0.438 46 S N 3.326 118.913 115.700 -0.187 0.000 2.519 46 S HA 0.602 5.072 4.470 0.000 0.000 0.309 46 S C -1.260 172.996 174.600 -0.573 0.000 1.100 46 S CA -0.605 57.400 58.200 -0.324 0.000 1.059 46 S CB 0.821 63.987 63.200 -0.056 0.000 1.008 46 S HN 0.680 nan 8.310 nan 0.000 0.478 47 Q N 3.313 122.572 119.800 -0.903 0.000 2.315 47 Q HA 0.535 4.875 4.340 0.000 0.000 0.273 47 Q C -1.343 174.127 176.000 -0.883 0.000 1.053 47 Q CA -0.707 54.621 55.803 -0.790 0.000 0.817 47 Q CB 2.245 30.650 28.738 -0.555 0.000 1.326 47 Q HN 0.629 nan 8.270 nan 0.000 0.423 48 L N 1.526 122.345 121.223 -0.675 0.000 2.334 48 L HA 0.687 5.027 4.340 0.000 0.000 0.272 48 L C -0.273 176.622 176.870 0.042 0.000 1.020 48 L CA -0.865 53.794 54.840 -0.302 0.000 0.812 48 L CB 1.425 43.390 42.059 -0.156 0.000 1.264 48 L HN 0.410 nan 8.230 nan 0.000 0.439 49 R N 0.544 121.153 120.500 0.181 0.000 2.686 49 R HA 0.822 5.162 4.340 0.000 0.000 0.286 49 R C -0.256 176.176 176.300 0.219 0.000 0.969 49 R CA -0.473 55.784 56.100 0.261 0.000 0.898 49 R CB 2.295 32.642 30.300 0.079 0.000 1.183 49 R HN 0.891 nan 8.270 nan 0.000 0.456 50 G N 0.925 109.771 108.800 0.077 0.000 2.512 50 G HA2 -0.050 3.910 3.960 0.000 0.000 0.181 50 G HA3 -0.050 3.910 3.960 0.000 0.000 0.181 50 G C -1.749 172.914 174.900 -0.396 0.000 1.173 50 G CA -0.608 44.370 45.100 -0.204 0.000 0.988 50 G HN 0.509 nan 8.290 nan 0.000 0.485 51 D N 0.326 120.415 120.400 -0.518 0.000 2.456 51 D HA 0.593 5.233 4.640 0.000 0.000 0.219 51 D C -0.460 175.585 176.300 -0.425 0.000 1.126 51 D CA -0.548 53.264 54.000 -0.314 0.000 0.890 51 D CB -0.168 40.599 40.800 -0.056 0.000 1.025 51 D HN 0.198 nan 8.370 nan 0.000 0.511 52 F N 2.141 122.176 119.950 0.142 0.000 2.850 52 F HA 0.209 4.737 4.527 0.001 0.000 0.329 52 F C 1.702 177.557 175.800 0.092 0.000 1.182 52 F CA -0.630 57.443 58.000 0.122 0.000 1.270 52 F CB 0.624 39.708 39.000 0.139 0.000 0.979 52 F HN 0.270 nan 8.300 nan 0.000 0.506 53 E N 1.964 122.234 120.200 0.116 0.000 2.038 53 E HA -0.223 4.128 4.350 0.000 0.000 0.195 53 E C 2.316 178.952 176.600 0.060 0.000 1.000 53 E CA 2.004 58.434 56.400 0.049 0.000 0.803 53 E CB -0.109 29.594 29.700 0.006 0.000 0.750 53 E HN 0.332 nan 8.360 nan 0.000 0.448 54 A N 0.764 123.583 122.820 -0.003 0.000 1.902 54 A HA -0.065 4.256 4.320 0.000 0.000 0.217 54 A C 2.463 180.024 177.584 -0.038 0.000 1.181 54 A CA 2.231 54.235 52.037 -0.056 0.000 0.623 54 A CB -1.124 17.778 19.000 -0.163 0.000 0.818 54 A HN 0.422 nan 8.150 nan 0.000 0.443 55 A N -0.707 122.108 122.820 -0.009 0.000 1.908 55 A HA -0.200 4.120 4.320 0.000 0.000 0.218 55 A C 1.993 179.526 177.584 -0.086 0.000 1.181 55 A CA 2.136 54.132 52.037 -0.069 0.000 0.627 55 A CB -0.838 18.110 19.000 -0.085 0.000 0.818 55 A HN 0.671 nan 8.150 nan 0.000 0.445 56 H N -0.617 118.417 119.070 -0.061 0.000 2.343 56 H HA -0.037 4.519 4.556 0.000 0.000 0.303 56 H C 2.665 177.964 175.328 -0.047 0.000 1.068 56 H CA 2.203 58.219 56.048 -0.053 0.000 1.359 56 H CB -0.388 29.360 29.762 -0.024 0.000 1.402 56 H HN 0.654 nan 8.280 nan 0.000 0.515 57 T N -2.573 112.036 114.554 0.093 0.000 2.942 57 T HA 0.136 4.486 4.350 0.000 0.000 0.265 57 T C 1.867 176.562 174.700 -0.008 0.000 1.062 57 T CA 0.890 63.008 62.100 0.030 0.000 1.139 57 T CB -0.047 68.831 68.868 0.017 0.000 0.883 57 T HN 0.300 nan 8.240 nan 0.000 0.468 58 A N -0.264 122.540 122.820 -0.027 0.000 2.456 58 A HA 0.703 5.024 4.320 0.000 0.000 0.237 58 A C 1.786 179.333 177.584 -0.062 0.000 1.217 58 A CA 0.521 52.531 52.037 -0.045 0.000 0.962 58 A CB -0.159 18.810 19.000 -0.052 0.000 1.079 58 A HN 1.366 nan 8.150 nan 0.000 0.536 59 G N 0.369 109.123 108.800 -0.077 0.000 2.143 59 G HA2 -0.245 3.716 3.960 0.000 0.000 0.249 59 G HA3 -0.245 3.716 3.960 0.000 0.000 0.249 59 G C -0.152 174.685 174.900 -0.106 0.000 0.981 59 G CA 0.362 45.404 45.100 -0.097 0.000 0.665 59 G HN 0.703 nan 8.290 nan 0.000 0.528 60 D N 0.443 120.775 120.400 -0.114 0.000 2.339 60 D HA 0.348 4.988 4.640 0.000 0.000 0.241 60 D C 1.104 177.305 176.300 -0.165 0.000 1.183 60 D CA -0.608 53.311 54.000 -0.135 0.000 0.859 60 D CB 0.097 40.806 40.800 -0.153 0.000 1.067 60 D HN 0.106 nan 8.370 nan 0.000 0.484 61 N N 3.265 121.876 118.700 -0.149 0.000 2.313 61 N HA 0.055 4.796 4.740 0.000 0.000 0.207 61 N C 1.174 176.595 175.510 -0.148 0.000 1.141 61 N CA 0.067 53.025 53.050 -0.153 0.000 0.830 61 N CB 0.720 39.129 38.487 -0.129 0.000 1.008 61 N HN 0.504 nan 8.380 nan 0.000 0.481 62 A N 0.217 122.917 122.820 -0.199 0.000 2.024 62 A HA -0.177 4.143 4.320 0.000 0.000 0.220 62 A C 1.471 178.888 177.584 -0.279 0.000 1.164 62 A CA 1.328 53.242 52.037 -0.206 0.000 0.643 62 A CB -0.362 18.486 19.000 -0.254 0.000 0.806 62 A HN 0.246 nan 8.150 nan 0.000 0.451 63 H N -1.402 117.359 119.070 -0.516 0.000 2.592 63 H HA 0.206 4.762 4.556 0.000 0.000 0.265 63 H C 0.248 175.505 175.328 -0.118 0.000 0.955 63 H CA -0.130 55.386 56.048 -0.886 0.000 1.175 63 H CB -0.116 29.121 29.762 -0.875 0.000 1.433 63 H HN 0.155 nan 8.280 nan 0.000 0.537 64 V N 2.755 122.676 119.914 0.011 0.000 2.359 64 V HA -0.009 4.112 4.120 0.000 0.000 0.248 64 V C 0.411 176.549 176.094 0.072 0.000 1.091 64 V CA -0.244 62.025 62.300 -0.053 0.000 1.103 64 V CB -0.177 31.489 31.823 -0.262 0.000 1.176 64 V HN -0.040 nan 8.190 nan 0.000 0.488 65 V N 5.676 125.699 119.914 0.183 0.000 2.425 65 V HA 0.222 4.342 4.120 0.000 0.000 0.276 65 V C 1.213 177.371 176.094 0.106 0.000 1.017 65 V CA -0.046 62.281 62.300 0.044 0.000 1.062 65 V CB 0.446 32.140 31.823 -0.215 0.000 0.997 65 V HN 0.956 nan 8.190 nan 0.000 0.476 66 A N 4.675 127.544 122.820 0.081 0.000 2.603 66 A HA 0.109 4.429 4.320 0.000 0.000 0.235 66 A C 1.777 179.387 177.584 0.044 0.000 1.035 66 A CA 0.678 52.758 52.037 0.073 0.000 0.755 66 A CB 0.022 19.054 19.000 0.053 0.000 0.954 66 A HN 1.157 nan 8.150 nan 0.000 0.511 67 T N -0.270 114.310 114.554 0.043 0.000 2.833 67 T HA -0.207 4.143 4.350 0.000 0.000 0.269 67 T C 1.251 175.938 174.700 -0.021 0.000 1.054 67 T CA 1.974 64.047 62.100 -0.045 0.000 1.135 67 T CB -0.427 68.421 68.868 -0.033 0.000 0.869 67 T HN 0.741 nan 8.240 nan 0.000 0.466 68 D N 1.037 121.447 120.400 0.016 0.000 2.144 68 D HA -0.089 4.551 4.640 0.000 0.000 0.199 68 D C 2.152 178.488 176.300 0.059 0.000 0.984 68 D CA 1.544 55.566 54.000 0.037 0.000 0.834 68 D CB -0.352 40.473 40.800 0.041 0.000 0.955 68 D HN 0.424 nan 8.370 nan 0.000 0.465 69 T N -0.277 114.317 114.554 0.068 0.000 2.777 69 T HA -0.143 4.207 4.350 0.000 0.000 0.266 69 T C 1.879 176.658 174.700 0.131 0.000 1.040 69 T CA 1.020 63.186 62.100 0.111 0.000 1.141 69 T CB -0.265 68.690 68.868 0.146 0.000 0.868 69 T HN 0.266 nan 8.240 nan 0.000 0.444 70 Q N 0.623 120.469 119.800 0.076 0.000 2.135 70 Q HA -0.127 4.213 4.340 0.000 0.000 0.204 70 Q C 2.392 178.423 176.000 0.051 0.000 0.981 70 Q CA 1.220 57.067 55.803 0.073 0.000 0.856 70 Q CB -0.150 28.450 28.738 -0.230 0.000 0.902 70 Q HN 0.441 nan 8.270 nan 0.000 0.425 71 K N 0.643 121.053 120.400 0.018 0.000 2.025 71 K HA -0.165 4.155 4.320 0.000 0.000 0.207 71 K C 1.614 178.248 176.600 0.056 0.000 1.049 71 K CA 1.322 57.615 56.287 0.009 0.000 0.933 71 K CB 0.064 32.606 32.500 0.070 0.000 0.714 71 K HN 0.128 nan 8.250 nan 0.000 0.438 72 N N 0.476 119.247 118.700 0.118 0.000 2.104 72 N HA -0.129 4.612 4.740 0.000 0.000 0.190 72 N C 1.686 177.233 175.510 0.061 0.000 1.024 72 N CA 1.829 54.970 53.050 0.152 0.000 0.853 72 N CB -0.772 37.784 38.487 0.114 0.000 1.008 72 N HN 0.258 nan 8.380 nan 0.000 0.424 73 T N 0.993 115.518 114.554 -0.049 0.000 2.708 73 T HA -0.069 4.282 4.350 0.000 0.000 0.266 73 T C 2.174 176.636 174.700 -0.397 0.000 1.037 73 T CA 0.984 62.876 62.100 -0.347 0.000 1.146 73 T CB -0.456 68.164 68.868 -0.413 0.000 0.865 73 T HN -0.024 nan 8.240 nan 0.000 0.435 74 V N 0.427 120.204 119.914 -0.228 0.000 2.282 74 V HA -0.231 3.889 4.120 0.000 0.000 0.249 74 V C 2.193 178.284 176.094 -0.005 0.000 1.057 74 V CA 1.762 63.977 62.300 -0.141 0.000 1.032 74 V CB -0.785 30.886 31.823 -0.253 0.000 0.645 74 V HN 0.494 nan 8.190 nan 0.000 0.447 75 Y N 0.308 120.664 120.300 0.093 0.000 2.220 75 Y HA 0.001 4.551 4.550 0.000 0.000 0.291 75 Y C 2.490 178.461 175.900 0.119 0.000 1.129 75 Y CA 0.869 59.028 58.100 0.098 0.000 1.161 75 Y CB -1.161 37.334 38.460 0.058 0.000 0.997 75 Y HN 0.171 nan 8.280 nan 0.000 0.522 76 A N -0.088 122.871 122.820 0.231 0.000 1.883 76 A HA -0.191 4.129 4.320 0.000 0.000 0.217 76 A C 2.202 179.993 177.584 0.344 0.000 1.186 76 A CA 1.549 53.714 52.037 0.213 0.000 0.624 76 A CB -1.376 17.702 19.000 0.130 0.000 0.822 76 A HN 0.504 nan 8.150 nan 0.000 0.444 77 F N -0.129 119.862 119.950 0.069 0.000 2.171 77 F HA -0.164 4.363 4.527 0.000 0.000 0.300 77 F C 2.877 178.826 175.800 0.249 0.000 1.090 77 F CA 0.348 58.413 58.000 0.110 0.000 1.293 77 F CB -0.116 38.912 39.000 0.045 0.000 1.013 77 F HN 0.330 nan 8.300 nan 0.000 0.486 78 A N 0.463 123.551 122.820 0.446 0.000 1.978 78 A HA -0.281 4.039 4.320 0.000 0.000 0.220 78 A C 1.967 179.682 177.584 0.218 0.000 1.170 78 A CA 1.818 54.005 52.037 0.249 0.000 0.636 78 A CB -0.737 18.346 19.000 0.138 0.000 0.810 78 A HN 0.291 nan 8.150 nan 0.000 0.448 79 R N 0.835 121.448 120.500 0.189 0.000 2.119 79 R HA -0.179 4.161 4.340 0.000 0.000 0.246 79 R C 1.281 177.625 176.300 0.074 0.000 1.146 79 R CA 2.307 58.473 56.100 0.111 0.000 0.962 79 R CB -0.739 29.623 30.300 0.102 0.000 0.863 79 R HN 0.542 nan 8.270 nan 0.000 0.442 80 D N -0.446 120.008 120.400 0.089 0.000 2.264 80 D HA 0.062 4.703 4.640 0.000 0.000 0.208 80 D C 0.808 177.130 176.300 0.038 0.000 0.966 80 D CA 1.525 55.549 54.000 0.041 0.000 0.864 80 D CB -0.168 40.637 40.800 0.008 0.000 0.933 80 D HN 0.494 nan 8.370 nan 0.000 0.499 81 G N 0.676 109.532 108.800 0.094 0.000 2.699 81 G HA2 0.012 3.972 3.960 0.000 0.000 0.686 81 G HA3 0.012 3.972 3.960 0.000 0.000 0.686 81 G C -0.767 174.213 174.900 0.134 0.000 1.301 81 G CA -0.487 44.608 45.100 -0.009 0.000 0.816 81 G HN 0.203 nan 8.290 nan 0.000 0.595 82 F N -2.259 117.645 119.950 -0.078 0.000 2.619 82 F HA 0.862 5.389 4.527 0.000 0.000 0.308 82 F C 0.794 176.579 175.800 -0.025 0.000 1.097 82 F CA -0.506 57.479 58.000 -0.025 0.000 0.953 82 F CB 0.895 39.893 39.000 -0.004 0.000 1.287 82 F HN 1.195 nan 8.300 nan 0.000 0.446 83 A N 0.874 123.756 122.820 0.104 0.000 1.872 83 A HA 0.339 4.659 4.320 0.000 0.000 0.214 83 A C 0.953 178.597 177.584 0.099 0.000 1.187 83 A CA 1.808 53.873 52.037 0.047 0.000 0.614 83 A CB -0.731 18.320 19.000 0.084 0.000 0.826 83 A HN 1.116 nan 8.150 nan 0.000 0.442 84 T N -6.305 108.380 114.554 0.218 0.000 2.864 84 T HA 0.446 4.796 4.350 0.000 0.000 0.299 84 T C 0.632 175.477 174.700 0.241 0.000 1.166 84 T CA 0.263 62.487 62.100 0.207 0.000 1.007 84 T CB 1.146 70.132 68.868 0.196 0.000 1.219 84 T HN -0.040 nan 8.240 nan 0.000 0.506 85 T N 0.997 115.628 114.554 0.129 0.000 2.720 85 T HA -0.085 4.265 4.350 0.000 0.000 0.268 85 T C 1.614 176.272 174.700 -0.070 0.000 1.037 85 T CA 2.076 64.201 62.100 0.043 0.000 1.144 85 T CB -0.427 68.412 68.868 -0.048 0.000 0.864 85 T HN 0.774 nan 8.240 nan 0.000 0.444 86 E N 1.081 121.118 120.200 -0.272 0.000 2.077 86 E HA -0.093 4.257 4.350 0.000 0.000 0.193 86 E C 2.269 178.648 176.600 -0.370 0.000 0.989 86 E CA 1.012 57.097 56.400 -0.524 0.000 0.800 86 E CB -0.141 28.718 29.700 -1.402 0.000 0.746 86 E HN 0.584 nan 8.360 nan 0.000 0.452 87 E N -0.468 119.605 120.200 -0.212 0.000 2.150 87 E HA -0.141 4.210 4.350 0.000 0.000 0.193 87 E C 1.631 178.237 176.600 0.009 0.000 0.985 87 E CA 0.524 56.904 56.400 -0.034 0.000 0.814 87 E CB -0.124 29.638 29.700 0.103 0.000 0.752 87 E HN 0.210 nan 8.360 nan 0.000 0.466 88 F N 1.251 121.127 119.950 -0.124 0.000 2.234 88 F HA -0.072 4.456 4.527 0.000 0.000 0.299 88 F C 1.715 177.386 175.800 -0.216 0.000 1.087 88 F CA 1.018 58.889 58.000 -0.215 0.000 1.340 88 F CB 0.014 38.681 39.000 -0.554 0.000 1.031 88 F HN -0.084 nan 8.300 nan 0.000 0.500 89 L N -0.604 120.463 121.223 -0.260 0.000 2.156 89 L HA -0.178 4.162 4.340 0.000 0.000 0.208 89 L C 2.413 179.067 176.870 -0.359 0.000 1.095 89 L CA 0.835 55.486 54.840 -0.315 0.000 0.770 89 L CB -0.663 41.309 42.059 -0.144 0.000 0.914 89 L HN 0.192 nan 8.230 nan 0.000 0.439 90 L N -0.454 120.611 121.223 -0.264 0.000 2.093 90 L HA -0.195 4.146 4.340 0.000 0.000 0.208 90 L C 2.844 179.544 176.870 -0.283 0.000 1.085 90 L CA 1.072 55.770 54.840 -0.235 0.000 0.755 90 L CB -0.408 41.572 42.059 -0.131 0.000 0.904 90 L HN 0.244 nan 8.230 nan 0.000 0.435 91 R N 0.373 120.706 120.500 -0.279 0.000 2.081 91 R HA -0.157 4.183 4.340 0.000 0.000 0.235 91 R C 2.303 178.460 176.300 -0.239 0.000 1.131 91 R CA 1.313 57.256 56.100 -0.261 0.000 0.960 91 R CB -0.155 29.979 30.300 -0.277 0.000 0.856 91 R HN 0.303 nan 8.270 nan 0.000 0.436 92 L N -0.480 120.496 121.223 -0.412 0.000 2.027 92 L HA -0.069 4.271 4.340 0.000 0.000 0.206 92 L C 2.614 179.064 176.870 -0.701 0.000 1.074 92 L CA 1.438 55.996 54.840 -0.470 0.000 0.745 92 L CB -0.841 40.863 42.059 -0.592 0.000 0.898 92 L HN 0.423 nan 8.230 nan 0.000 0.433 93 G N 0.279 108.387 108.800 -1.153 0.000 2.491 93 G HA2 -0.289 3.671 3.960 0.000 0.000 0.218 93 G HA3 -0.289 3.671 3.960 0.000 0.000 0.218 93 G C 1.665 176.202 174.900 -0.605 0.000 1.180 93 G CA 0.957 45.164 45.100 -1.489 0.000 0.774 93 G HN 0.320 nan 8.290 nan 0.000 0.562 94 K N -0.526 119.661 120.400 -0.356 0.000 2.057 94 K HA -0.080 4.240 4.320 0.000 0.000 0.206 94 K C 2.243 178.754 176.600 -0.149 0.000 1.050 94 K CA 1.261 57.435 56.287 -0.189 0.000 0.935 94 K CB -0.310 32.100 32.500 -0.149 0.000 0.715 94 K HN 0.522 nan 8.250 nan 0.000 0.439 95 H N 0.157 119.077 119.070 -0.249 0.000 2.352 95 H HA -0.141 4.415 4.556 0.000 0.000 0.299 95 H C 1.576 176.743 175.328 -0.268 0.000 1.097 95 H CA 1.887 57.777 56.048 -0.263 0.000 1.311 95 H CB -0.104 29.507 29.762 -0.252 0.000 1.377 95 H HN 0.088 nan 8.280 nan 0.000 0.504 96 F N 0.283 120.147 119.950 -0.143 0.000 2.187 96 F HA -0.079 4.448 4.527 0.000 0.000 0.295 96 F C 2.946 178.781 175.800 0.059 0.000 1.091 96 F CA 1.601 59.613 58.000 0.021 0.000 1.308 96 F CB -1.034 38.115 39.000 0.248 0.000 1.030 96 F HN 0.377 nan 8.300 nan 0.000 0.487 97 T N -2.025 112.639 114.554 0.182 0.000 2.746 97 T HA -0.172 4.178 4.350 0.000 0.000 0.267 97 T C 1.681 176.354 174.700 -0.046 0.000 1.039 97 T CA 1.593 63.752 62.100 0.099 0.000 1.142 97 T CB -0.549 68.371 68.868 0.087 0.000 0.866 97 T HN 0.327 nan 8.240 nan 0.000 0.444 98 E N 1.025 121.152 120.200 -0.120 0.000 2.216 98 E HA 0.104 4.454 4.350 0.000 0.000 0.192 98 E C 2.411 178.824 176.600 -0.313 0.000 0.988 98 E CA 0.553 56.843 56.400 -0.184 0.000 0.834 98 E CB -0.334 29.268 29.700 -0.164 0.000 0.772 98 E HN 0.684 nan 8.360 nan 0.000 0.479 99 G N 0.184 108.702 108.800 -0.471 0.000 2.650 99 G HA2 -0.024 3.936 3.960 0.000 0.000 0.214 99 G HA3 -0.024 3.936 3.960 0.000 0.000 0.214 99 G C 0.044 174.158 174.900 -1.309 0.000 1.136 99 G CA 0.099 44.677 45.100 -0.870 0.000 0.789 99 G HN 0.002 nan 8.290 nan 0.000 0.536 100 F N -0.436 119.263 119.950 -0.419 0.000 2.585 100 F HA 0.361 4.888 4.527 0.000 0.000 0.319 100 F C 0.408 175.727 175.800 -0.802 0.000 1.165 100 F CA -1.388 56.132 58.000 -0.800 0.000 0.949 100 F CB 1.674 40.112 39.000 -0.937 0.000 1.218 100 F HN -0.157 nan 8.300 nan 0.000 0.453 101 D N 2.023 122.034 120.400 -0.648 0.000 2.104 101 D HA -0.191 4.449 4.640 0.000 0.000 0.194 101 D C 1.799 177.934 176.300 -0.275 0.000 0.994 101 D CA 2.214 56.013 54.000 -0.336 0.000 0.830 101 D CB -0.013 40.708 40.800 -0.132 0.000 0.959 101 D HN 0.769 nan 8.370 nan 0.000 0.452 102 W N 0.959 122.167 121.300 -0.152 0.000 2.825 102 W HA 0.166 4.826 4.660 0.000 0.000 0.243 102 W C 0.158 176.511 176.519 -0.275 0.000 1.293 102 W CA -0.219 56.933 57.345 -0.322 0.000 1.403 102 W CB -0.630 28.350 29.460 -0.800 0.000 1.134 102 W HN -0.335 nan 8.180 nan 0.000 0.666 103 V N 3.220 122.930 119.914 -0.340 0.000 2.318 103 V HA 0.163 4.283 4.120 0.000 0.000 0.271 103 V C 1.107 177.192 176.094 -0.015 0.000 1.030 103 V CA 0.379 62.640 62.300 -0.064 0.000 0.844 103 V CB 0.753 32.616 31.823 0.066 0.000 1.015 103 V HN 0.295 nan 8.190 nan 0.000 0.460 104 T N 0.578 115.142 114.554 0.016 0.000 3.054 104 T HA 0.527 4.877 4.350 0.000 0.000 0.255 104 T C 0.694 175.444 174.700 0.084 0.000 1.035 104 T CA 0.429 62.547 62.100 0.029 0.000 0.941 104 T CB 0.632 69.503 68.868 0.005 0.000 1.026 104 T HN 0.906 nan 8.240 nan 0.000 0.533 105 G N -1.105 107.780 108.800 0.141 0.000 2.494 105 G HA2 0.632 4.592 3.960 0.000 0.000 0.308 105 G HA3 0.632 4.592 3.960 0.000 0.000 0.308 105 G C -0.715 174.314 174.900 0.215 0.000 1.263 105 G CA -0.187 45.030 45.100 0.194 0.000 0.840 105 G HN 0.890 nan 8.290 nan 0.000 0.479 106 G N -1.354 107.488 108.800 0.069 0.000 0.000 106 G HA2 0.587 4.547 3.960 0.000 0.000 0.000 106 G HA3 0.587 4.547 3.960 0.000 0.000 0.000 106 G C -1.822 172.658 174.900 -0.700 0.000 0.000 106 G CA -0.373 44.408 45.100 -0.532 0.000 0.000 106 G HN 0.764 nan 8.290 nan 0.000 0.000 107 R N 0.005 119.817 120.500 -1.146 0.000 2.502 107 R HA 0.438 4.778 4.340 0.000 0.000 0.298 107 R C -1.544 174.243 176.300 -0.855 0.000 1.018 107 R CA -0.780 54.932 56.100 -0.648 0.000 0.899 107 R CB 1.053 31.127 30.300 -0.376 0.000 1.181 107 R HN 0.527 nan 8.270 nan 0.000 0.444 108 W N 3.529 124.765 121.300 -0.107 0.000 2.475 108 W HA 0.655 5.315 4.660 0.000 0.000 0.317 108 W C -0.504 175.939 176.519 -0.128 0.000 1.046 108 W CA -0.794 56.477 57.345 -0.123 0.000 1.215 108 W CB 2.155 31.544 29.460 -0.118 0.000 1.335 108 W HN 0.595 nan 8.180 nan 0.000 0.471 109 A N 2.123 124.944 122.820 0.002 0.000 2.423 109 A HA 1.007 5.327 4.320 0.000 0.000 0.304 109 A C -1.322 176.232 177.584 -0.050 0.000 1.104 109 A CA -0.628 51.382 52.037 -0.045 0.000 0.757 109 A CB 1.857 20.806 19.000 -0.085 0.000 1.313 109 A HN 0.735 nan 8.150 nan 0.000 0.423 110 A N 0.670 123.439 122.820 -0.086 0.000 2.574 110 A HA 0.693 5.014 4.320 0.000 0.000 0.297 110 A C -1.197 176.269 177.584 -0.197 0.000 1.062 110 A CA -0.449 51.517 52.037 -0.118 0.000 0.686 110 A CB 1.217 20.159 19.000 -0.095 0.000 1.285 110 A HN 0.787 nan 8.150 nan 0.000 0.403 111 Q N 0.719 120.343 119.800 -0.293 0.000 2.312 111 Q HA 0.521 4.862 4.340 0.000 0.000 0.263 111 Q C -0.885 174.627 176.000 -0.815 0.000 0.995 111 Q CA -0.466 55.038 55.803 -0.499 0.000 0.853 111 Q CB 2.468 30.907 28.738 -0.497 0.000 1.300 111 Q HN 0.712 nan 8.270 nan 0.000 0.448 112 Q N 2.961 122.261 119.800 -0.833 0.000 2.333 112 Q HA 0.408 4.749 4.340 0.000 0.000 0.268 112 Q C -1.562 173.754 176.000 -1.140 0.000 1.007 112 Q CA -0.443 54.843 55.803 -0.862 0.000 0.810 112 Q CB 0.885 29.270 28.738 -0.589 0.000 1.264 112 Q HN 0.506 nan 8.270 nan 0.000 0.452 113 F N 3.180 122.843 119.950 -0.478 0.000 2.421 113 F HA 0.467 4.995 4.527 0.000 0.000 0.337 113 F C -0.319 175.153 175.800 -0.546 0.000 1.105 113 F CA -0.823 56.868 58.000 -0.515 0.000 1.049 113 F CB 0.870 39.711 39.000 -0.265 0.000 1.139 113 F HN 0.414 nan 8.300 nan 0.000 0.479 114 F N 0.660 120.647 119.950 0.062 0.000 2.397 114 F HA 0.488 5.015 4.527 0.000 0.000 0.331 114 F C -0.729 175.018 175.800 -0.089 0.000 1.090 114 F CA -0.909 57.128 58.000 0.061 0.000 1.065 114 F CB 0.998 40.037 39.000 0.065 0.000 1.184 114 F HN 0.354 nan 8.300 nan 0.000 0.499 115 W N 1.086 122.540 121.300 0.257 0.000 2.819 115 W HA 0.443 5.103 4.660 0.000 0.000 0.337 115 W C -1.160 175.503 176.519 0.239 0.000 1.077 115 W CA -0.606 56.852 57.345 0.188 0.000 1.226 115 W CB 1.412 30.898 29.460 0.043 0.000 1.419 115 W HN 0.255 nan 8.180 nan 0.000 0.502 116 D N 1.683 122.377 120.400 0.490 0.000 2.362 116 D HA 0.344 4.984 4.640 0.000 0.000 0.247 116 D C -0.035 176.513 176.300 0.412 0.000 1.050 116 D CA -0.871 53.350 54.000 0.368 0.000 0.839 116 D CB 1.568 42.499 40.800 0.218 0.000 1.283 116 D HN 0.131 nan 8.370 nan 0.000 0.477 117 R N 1.036 121.722 120.500 0.311 0.000 2.679 117 R HA 0.252 4.592 4.340 0.000 0.000 0.268 117 R C 0.288 176.607 176.300 0.032 0.000 1.044 117 R CA -0.086 56.063 56.100 0.083 0.000 1.105 117 R CB 0.766 31.079 30.300 0.020 0.000 0.989 117 R HN 0.366 nan 8.270 nan 0.000 0.447 118 I N 3.645 124.170 120.570 -0.075 0.000 2.294 118 I HA -0.021 4.149 4.170 0.000 0.000 0.295 118 I C -0.006 176.099 176.117 -0.020 0.000 1.098 118 I CA 0.035 61.315 61.300 -0.034 0.000 1.277 118 I CB 0.129 38.078 38.000 -0.085 0.000 1.434 118 I HN 0.749 nan 8.210 nan 0.000 0.498 119 N N 4.331 123.033 118.700 0.004 0.000 2.738 119 N HA -0.245 4.495 4.740 0.000 0.000 0.249 119 N C 0.352 175.858 175.510 -0.007 0.000 1.047 119 N CA 1.086 54.138 53.050 0.003 0.000 0.707 119 N CB -0.901 37.587 38.487 0.001 0.000 0.937 119 N HN 0.822 nan 8.380 nan 0.000 0.545 120 D N -2.020 118.377 120.400 -0.006 0.000 3.039 120 D HA -0.303 4.338 4.640 0.000 0.000 0.222 120 D C -0.100 176.165 176.300 -0.058 0.000 1.179 120 D CA 1.401 55.390 54.000 -0.018 0.000 0.880 120 D CB -0.795 39.995 40.800 -0.016 0.000 1.115 120 D HN 0.691 nan 8.370 nan 0.000 0.416 121 H N 0.308 119.258 119.070 -0.199 0.000 2.929 121 H HA 0.023 4.580 4.556 0.000 0.000 0.358 121 H C 0.918 176.034 175.328 -0.353 0.000 1.111 121 H CA 1.126 56.999 56.048 -0.292 0.000 1.409 121 H CB 0.894 30.433 29.762 -0.370 0.000 1.373 121 H HN 0.087 nan 8.280 nan 0.000 0.610 122 D N 0.872 121.094 120.400 -0.296 0.000 2.144 122 D HA -0.125 4.515 4.640 0.000 0.000 0.200 122 D C 1.056 177.360 176.300 0.005 0.000 0.978 122 D CA 1.507 55.444 54.000 -0.107 0.000 0.833 122 D CB 0.037 40.768 40.800 -0.115 0.000 0.961 122 D HN 0.739 nan 8.370 nan 0.000 0.470 123 H N -2.196 116.924 119.070 0.084 0.000 2.750 123 H HA 0.708 5.264 4.556 0.000 0.000 0.239 123 H C -0.843 174.244 175.328 -0.402 0.000 1.210 123 H CA -0.519 55.447 56.048 -0.136 0.000 0.936 123 H CB -0.117 29.518 29.762 -0.211 0.000 2.074 123 H HN -0.051 nan 8.280 nan 0.000 0.622 124 A N 1.234 123.423 122.820 -1.052 0.000 2.359 124 A HA 0.646 4.966 4.320 0.000 0.000 0.303 124 A C -1.650 175.407 177.584 -0.879 0.000 1.066 124 A CA -0.487 51.070 52.037 -0.800 0.000 0.730 124 A CB 1.353 19.764 19.000 -0.981 0.000 1.211 124 A HN 0.194 nan 8.150 nan 0.000 0.439 125 F N 0.454 120.405 119.950 0.001 0.000 2.675 125 F HA 0.796 5.324 4.527 0.000 0.000 0.324 125 F C 0.543 176.542 175.800 0.331 0.000 1.106 125 F CA -0.634 57.471 58.000 0.175 0.000 0.970 125 F CB 2.128 41.265 39.000 0.229 0.000 1.385 125 F HN 0.604 nan 8.300 nan 0.000 0.489 126 S N 0.484 116.544 115.700 0.600 0.000 2.547 126 S HA 0.621 5.092 4.470 0.000 0.000 0.281 126 S C -1.056 173.669 174.600 0.208 0.000 1.118 126 S CA -1.139 57.288 58.200 0.377 0.000 0.947 126 S CB 1.929 65.238 63.200 0.182 0.000 1.053 126 S HN 0.540 nan 8.310 nan 0.000 0.482 127 R N 2.306 122.672 120.500 -0.223 0.000 2.537 127 R HA 0.198 4.538 4.340 0.000 0.000 0.280 127 R C -0.261 175.903 176.300 -0.227 0.000 1.058 127 R CA -0.126 55.607 56.100 -0.612 0.000 1.057 127 R CB -0.026 29.795 30.300 -0.799 0.000 0.973 127 R HN 0.779 nan 8.270 nan 0.000 0.438 128 N N 2.438 121.051 118.700 -0.144 0.000 2.462 128 N HA 0.057 4.797 4.740 0.000 0.000 0.242 128 N C -0.314 175.198 175.510 0.003 0.000 1.010 128 N CA -0.112 52.941 53.050 0.004 0.000 0.939 128 N CB 0.720 39.276 38.487 0.114 0.000 1.127 128 N HN 0.373 nan 8.380 nan 0.000 0.509 129 K N 1.278 121.664 120.400 -0.023 0.000 2.372 129 K HA 0.172 4.492 4.320 0.000 0.000 0.200 129 K C 0.734 177.354 176.600 0.034 0.000 1.022 129 K CA -0.042 56.235 56.287 -0.015 0.000 1.125 129 K CB 0.445 32.904 32.500 -0.067 0.000 0.855 129 K HN 0.364 nan 8.250 nan 0.000 0.524 130 S N 1.617 117.351 115.700 0.056 0.000 2.555 130 S HA -0.095 4.376 4.470 0.000 0.000 0.230 130 S C 0.249 174.899 174.600 0.084 0.000 0.978 130 S CA 0.631 58.862 58.200 0.051 0.000 0.934 130 S CB -0.355 62.867 63.200 0.038 0.000 0.766 130 S HN 0.524 nan 8.310 nan 0.000 0.533 131 E N -1.269 119.023 120.200 0.154 0.000 2.392 131 E HA 0.483 4.833 4.350 0.000 0.000 0.281 131 E C -1.990 174.783 176.600 0.288 0.000 1.088 131 E CA -0.944 55.581 56.400 0.207 0.000 0.850 131 E CB 1.116 30.963 29.700 0.245 0.000 1.267 131 E HN -0.104 nan 8.360 nan 0.000 0.438 132 V N 1.227 121.286 119.914 0.241 0.000 2.577 132 V HA 0.497 4.617 4.120 0.000 0.000 0.303 132 V C -0.226 175.946 176.094 0.130 0.000 1.042 132 V CA -0.810 61.573 62.300 0.137 0.000 0.872 132 V CB 1.655 33.541 31.823 0.105 0.000 0.998 132 V HN 0.708 nan 8.190 nan 0.000 0.423 133 R N 2.710 123.201 120.500 -0.015 0.000 2.410 133 R HA 0.705 5.045 4.340 0.000 0.000 0.288 133 R C -0.143 176.066 176.300 -0.151 0.000 1.051 133 R CA 0.000 56.098 56.100 -0.004 0.000 1.021 133 R CB 1.369 31.529 30.300 -0.233 0.000 1.032 133 R HN 0.918 nan 8.270 nan 0.000 0.481 134 T N 0.071 114.571 114.554 -0.090 0.000 2.916 134 T HA 0.831 5.181 4.350 0.000 0.000 0.292 134 T C -1.031 173.570 174.700 -0.165 0.000 1.055 134 T CA -0.857 61.154 62.100 -0.149 0.000 1.009 134 T CB 2.013 70.807 68.868 -0.123 0.000 1.118 134 T HN 0.691 nan 8.240 nan 0.000 0.497 135 A N 1.071 123.795 122.820 -0.161 0.000 2.517 135 A HA 0.706 5.026 4.320 0.000 0.000 0.297 135 A C -1.381 176.124 177.584 -0.132 0.000 1.050 135 A CA -0.765 51.180 52.037 -0.153 0.000 0.694 135 A CB 1.732 20.647 19.000 -0.141 0.000 1.277 135 A HN 1.043 nan 8.150 nan 0.000 0.400 136 V N 2.744 122.575 119.914 -0.138 0.000 2.482 136 V HA 0.520 4.641 4.120 0.000 0.000 0.295 136 V C -0.949 175.097 176.094 -0.080 0.000 1.026 136 V CA -0.405 61.829 62.300 -0.111 0.000 0.856 136 V CB 1.431 33.162 31.823 -0.154 0.000 1.001 136 V HN 0.931 nan 8.190 nan 0.000 0.424 137 L N 4.258 125.489 121.223 0.013 0.000 2.296 137 L HA 0.713 5.054 4.340 0.000 0.000 0.286 137 L C -0.289 176.681 176.870 0.166 0.000 1.023 137 L CA 0.202 55.087 54.840 0.076 0.000 0.812 137 L CB 1.486 43.608 42.059 0.106 0.000 1.223 137 L HN 0.811 nan 8.230 nan 0.000 0.421 138 E N 5.224 125.489 120.200 0.108 0.000 2.185 138 E HA 0.468 4.818 4.350 0.000 0.000 0.261 138 E C -1.345 175.361 176.600 0.176 0.000 0.879 138 E CA -0.481 55.991 56.400 0.121 0.000 0.756 138 E CB 1.147 30.861 29.700 0.023 0.000 1.152 138 E HN 0.707 nan 8.360 nan 0.000 0.416 139 I N 2.755 123.493 120.570 0.281 0.000 2.437 139 I HA 0.285 4.455 4.170 0.000 0.000 0.298 139 I C -0.122 176.090 176.117 0.158 0.000 0.984 139 I CA -0.592 60.845 61.300 0.228 0.000 1.214 139 I CB 1.923 40.099 38.000 0.293 0.000 1.365 139 I HN 0.361 nan 8.210 nan 0.000 0.469 140 S N 3.995 119.760 115.700 0.107 0.000 2.620 140 S HA 0.583 5.053 4.470 0.000 0.000 0.244 140 S C 0.213 174.845 174.600 0.053 0.000 1.192 140 S CA 0.260 58.502 58.200 0.070 0.000 1.148 140 S CB 0.483 63.711 63.200 0.046 0.000 1.106 140 S HN 1.131 nan 8.310 nan 0.000 0.474 141 G N 4.077 112.906 108.800 0.049 0.000 2.602 141 G HA2 -0.368 3.592 3.960 0.000 0.000 0.310 141 G HA3 -0.368 3.592 3.960 0.000 0.000 0.310 141 G C 1.206 176.124 174.900 0.031 0.000 1.183 141 G CA 1.068 46.186 45.100 0.031 0.000 0.979 141 G HN 1.700 nan 8.290 nan 0.000 0.545 142 S N 0.665 116.380 115.700 0.025 0.000 2.528 142 S HA 0.303 4.773 4.470 0.000 0.000 0.219 142 S C 0.813 175.434 174.600 0.035 0.000 0.985 142 S CA 1.286 59.500 58.200 0.023 0.000 0.914 142 S CB 0.321 63.531 63.200 0.016 0.000 0.776 142 S HN 0.935 nan 8.310 nan 0.000 0.526 143 E N 1.285 121.513 120.200 0.048 0.000 2.313 143 E HA 0.234 4.584 4.350 0.000 0.000 0.276 143 E C -1.028 175.621 176.600 0.082 0.000 1.031 143 E CA -0.321 56.119 56.400 0.067 0.000 0.857 143 E CB 0.543 30.290 29.700 0.077 0.000 1.040 143 E HN 0.370 nan 8.360 nan 0.000 0.408 144 Q N 2.091 121.940 119.800 0.082 0.000 2.309 144 Q HA 0.548 4.888 4.340 0.000 0.000 0.270 144 Q C -1.425 174.623 176.000 0.081 0.000 1.023 144 Q CA -0.695 55.155 55.803 0.079 0.000 0.758 144 Q CB 2.227 30.997 28.738 0.053 0.000 1.247 144 Q HN 0.560 nan 8.270 nan 0.000 0.455 145 A N 3.707 126.567 122.820 0.067 0.000 2.342 145 A HA 0.804 5.124 4.320 0.000 0.000 0.323 145 A C -0.827 176.733 177.584 -0.040 0.000 1.125 145 A CA -0.545 51.481 52.037 -0.017 0.000 0.785 145 A CB 0.733 19.659 19.000 -0.122 0.000 1.221 145 A HN 0.761 nan 8.150 nan 0.000 0.463 146 I N 2.465 123.033 120.570 -0.004 0.000 2.466 146 I HA 0.404 4.574 4.170 0.000 0.000 0.289 146 I C -0.985 175.122 176.117 -0.017 0.000 1.026 146 I CA -0.845 60.477 61.300 0.037 0.000 1.078 146 I CB 2.174 40.288 38.000 0.190 0.000 1.249 146 I HN 0.294 nan 8.210 nan 0.000 0.429 147 V N 5.528 125.330 119.914 -0.187 0.000 2.378 147 V HA 0.654 4.774 4.120 0.000 0.000 0.288 147 V C 0.287 176.158 176.094 -0.372 0.000 1.016 147 V CA -0.435 61.649 62.300 -0.360 0.000 0.840 147 V CB 1.526 33.031 31.823 -0.530 0.000 0.994 147 V HN 0.840 nan 8.190 nan 0.000 0.431 148 A N 3.738 126.188 122.820 -0.617 0.000 2.269 148 A HA 1.026 5.346 4.320 0.000 0.000 0.319 148 A C 0.332 177.151 177.584 -1.274 0.000 1.110 148 A CA 0.112 51.759 52.037 -0.650 0.000 0.847 148 A CB 1.577 20.453 19.000 -0.207 0.000 1.161 148 A HN 1.252 nan 8.150 nan 0.000 0.497 149 G N -1.110 107.190 108.800 -0.833 0.000 2.608 149 G HA2 0.549 4.509 3.960 0.000 0.000 0.291 149 G HA3 0.549 4.509 3.960 0.000 0.000 0.291 149 G C -1.672 173.182 174.900 -0.077 0.000 1.425 149 G CA -0.292 44.355 45.100 -0.755 0.000 0.787 149 G HN 1.080 nan 8.290 nan 0.000 0.484 150 I N -0.130 120.499 120.570 0.098 0.000 2.802 150 I HA 0.722 4.892 4.170 0.000 0.000 0.298 150 I C -1.103 175.101 176.117 0.146 0.000 1.176 150 I CA -0.829 60.632 61.300 0.267 0.000 1.025 150 I CB 2.302 40.511 38.000 0.349 0.000 1.243 150 I HN 0.911 nan 8.210 nan 0.000 0.424 151 E N 3.934 124.213 120.200 0.131 0.000 2.437 151 E HA 0.520 4.870 4.350 0.000 0.000 0.280 151 E C 0.024 176.666 176.600 0.070 0.000 1.044 151 E CA -0.488 55.956 56.400 0.073 0.000 0.826 151 E CB 1.515 31.243 29.700 0.047 0.000 1.358 151 E HN 0.915 nan 8.360 nan 0.000 0.459 152 G N 0.115 108.933 108.800 0.030 0.000 2.162 152 G HA2 -0.274 3.686 3.960 0.000 0.000 0.260 152 G HA3 -0.274 3.686 3.960 0.000 0.000 0.260 152 G C -0.211 174.695 174.900 0.010 0.000 0.976 152 G CA 0.454 45.565 45.100 0.019 0.000 0.655 152 G HN 0.451 nan 8.290 nan 0.000 0.533 153 L N 2.895 124.119 121.223 0.003 0.000 2.282 153 L HA 0.630 4.970 4.340 0.000 0.000 0.287 153 L C 0.465 177.281 176.870 -0.090 0.000 1.075 153 L CA -0.216 54.610 54.840 -0.023 0.000 0.839 153 L CB 0.477 42.529 42.059 -0.011 0.000 1.219 153 L HN 0.095 nan 8.230 nan 0.000 0.434 154 T N 5.180 119.680 114.554 -0.089 0.000 2.780 154 T HA 0.573 4.923 4.350 0.000 0.000 0.294 154 T C -0.120 174.483 174.700 -0.161 0.000 0.949 154 T CA -0.294 61.729 62.100 -0.128 0.000 1.074 154 T CB 0.981 69.795 68.868 -0.089 0.000 0.910 154 T HN 0.512 nan 8.240 nan 0.000 0.501 155 V N 2.221 121.977 119.914 -0.263 0.000 3.001 155 V HA 0.919 5.039 4.120 0.000 0.000 0.314 155 V C -0.883 175.095 176.094 -0.194 0.000 1.099 155 V CA -1.196 60.924 62.300 -0.300 0.000 0.989 155 V CB 2.011 33.422 31.823 -0.687 0.000 1.040 155 V HN 0.867 nan 8.190 nan 0.000 0.434 156 L N 1.406 122.635 121.223 0.009 0.000 2.545 156 L HA 0.667 5.007 4.340 0.000 0.000 0.258 156 L C -1.242 175.700 176.870 0.119 0.000 0.942 156 L CA -0.531 54.341 54.840 0.055 0.000 0.855 156 L CB 2.251 44.236 42.059 -0.123 0.000 1.374 156 L HN 0.819 nan 8.230 nan 0.000 0.411 157 K N 2.024 122.455 120.400 0.052 0.000 2.292 157 K HA 0.352 4.672 4.320 0.000 0.000 0.257 157 K C 0.293 176.814 176.600 -0.131 0.000 0.940 157 K CA -0.270 55.986 56.287 -0.052 0.000 0.811 157 K CB 2.065 34.468 32.500 -0.162 0.000 1.120 157 K HN 0.738 nan 8.250 nan 0.000 0.428 158 S N 0.072 115.702 115.700 -0.118 0.000 2.575 158 S HA 0.030 4.500 4.470 0.000 0.000 0.215 158 S C 0.786 175.337 174.600 -0.081 0.000 0.966 158 S CA 0.076 58.187 58.200 -0.149 0.000 0.911 158 S CB 0.217 63.354 63.200 -0.105 0.000 0.780 158 S HN 0.671 nan 8.310 nan 0.000 0.514 159 T N -0.918 113.600 114.554 -0.060 0.000 2.654 159 T HA 0.484 4.834 4.350 0.000 0.000 0.303 159 T C -0.053 174.626 174.700 -0.035 0.000 1.656 159 T CA 0.310 62.402 62.100 -0.014 0.000 0.971 159 T CB 0.665 69.552 68.868 0.031 0.000 1.811 159 T HN 1.149 nan 8.240 nan 0.000 0.483 160 G N 0.890 109.699 108.800 0.015 0.000 2.198 160 G HA2 0.007 3.967 3.960 0.000 0.000 0.257 160 G HA3 0.007 3.967 3.960 0.000 0.000 0.257 160 G C -0.001 174.737 174.900 -0.271 0.000 1.042 160 G CA 0.985 46.087 45.100 0.004 0.000 0.791 160 G HN 1.309 nan 8.290 nan 0.000 0.502 161 S N -0.938 114.624 115.700 -0.230 0.000 2.546 161 S HA 0.709 5.179 4.470 0.000 0.000 0.272 161 S C -0.609 173.925 174.600 -0.111 0.000 1.140 161 S CA -0.180 57.877 58.200 -0.239 0.000 0.920 161 S CB 1.730 64.838 63.200 -0.153 0.000 1.083 161 S HN 0.446 nan 8.310 nan 0.000 0.476 162 E N 1.671 121.819 120.200 -0.088 0.000 2.433 162 E HA 0.649 4.999 4.350 0.000 0.000 0.273 162 E C -1.902 174.779 176.600 0.136 0.000 0.950 162 E CA -0.831 55.604 56.400 0.059 0.000 0.796 162 E CB 2.149 31.902 29.700 0.088 0.000 1.330 162 E HN 0.431 nan 8.360 nan 0.000 0.455 163 F N 2.205 122.144 119.950 -0.019 0.000 3.240 163 F HA 0.258 4.785 4.527 0.000 0.000 0.370 163 F C -1.652 174.271 175.800 0.206 0.000 1.271 163 F CA -0.168 57.829 58.000 -0.005 0.000 1.224 163 F CB 0.610 39.632 39.000 0.037 0.000 1.624 163 F HN 0.649 nan 8.300 nan 0.000 0.658 164 H N 1.729 120.648 119.070 -0.252 0.000 2.960 164 H HA 0.738 5.294 4.556 0.000 0.000 0.323 164 H C 0.517 175.660 175.328 -0.308 0.000 1.326 164 H CA -1.319 54.587 56.048 -0.236 0.000 1.124 164 H CB 1.365 31.051 29.762 -0.126 0.000 1.853 164 H HN 0.835 nan 8.280 nan 0.000 0.536 165 G N -0.701 108.007 108.800 -0.153 0.000 2.159 165 G HA2 -0.264 3.696 3.960 0.000 0.000 0.256 165 G HA3 -0.264 3.696 3.960 0.000 0.000 0.256 165 G C 0.036 174.833 174.900 -0.172 0.000 0.977 165 G CA 0.296 45.322 45.100 -0.123 0.000 0.652 165 G HN 0.873 nan 8.290 nan 0.000 0.531 166 F N 1.035 120.856 119.950 -0.215 0.000 2.382 166 F HA 0.736 5.264 4.527 0.000 0.000 0.331 166 F C -0.759 175.013 175.800 -0.047 0.000 1.121 166 F CA -2.817 55.097 58.000 -0.143 0.000 1.183 166 F CB -0.373 38.521 39.000 -0.177 0.000 1.207 166 F HN 0.045 nan 8.300 nan 0.000 0.555 167 P HA 0.221 nan 4.420 nan 0.000 0.269 167 P C -1.325 176.083 177.300 0.180 0.000 1.215 167 P CA -0.418 62.753 63.100 0.117 0.000 0.780 167 P CB 0.786 32.556 31.700 0.117 0.000 0.898 168 R N 1.555 122.105 120.500 0.084 0.000 2.483 168 R HA 0.355 4.696 4.340 0.000 0.000 0.303 168 R C -0.279 176.059 176.300 0.064 0.000 0.987 168 R CA -0.679 55.480 56.100 0.098 0.000 0.881 168 R CB 1.328 31.642 30.300 0.023 0.000 1.177 168 R HN 0.541 nan 8.270 nan 0.000 0.451 169 D N 1.150 121.599 120.400 0.082 0.000 2.627 169 D HA 0.084 4.724 4.640 0.000 0.000 0.259 169 D C 0.712 176.991 176.300 -0.036 0.000 1.164 169 D CA -0.948 53.071 54.000 0.031 0.000 1.087 169 D CB 0.585 41.431 40.800 0.076 0.000 1.217 169 D HN 0.348 nan 8.370 nan 0.000 0.630 170 K N -1.123 119.168 120.400 -0.181 0.000 2.442 170 K HA -0.130 4.190 4.320 0.000 0.000 0.198 170 K C 0.256 176.615 176.600 -0.401 0.000 1.042 170 K CA 1.025 57.105 56.287 -0.345 0.000 0.958 170 K CB -0.424 31.758 32.500 -0.529 0.000 0.766 170 K HN 0.383 nan 8.250 nan 0.000 0.474 171 Y N 1.363 121.688 120.300 0.042 0.000 2.555 171 Y HA 0.231 4.781 4.550 0.000 0.000 0.259 171 Y C -0.077 175.858 175.900 0.058 0.000 1.179 171 Y CA -0.456 57.668 58.100 0.041 0.000 1.230 171 Y CB 0.695 39.175 38.460 0.033 0.000 1.146 171 Y HN -0.119 nan 8.280 nan 0.000 0.526 172 T N 0.418 115.070 114.554 0.164 0.000 2.744 172 T HA 0.272 4.622 4.350 0.000 0.000 0.291 172 T C 1.061 175.853 174.700 0.153 0.000 0.957 172 T CA -0.006 62.202 62.100 0.180 0.000 1.002 172 T CB 1.113 70.108 68.868 0.213 0.000 0.919 172 T HN 0.407 nan 8.240 nan 0.000 0.468 173 T N 0.393 115.042 114.554 0.159 0.000 2.986 173 T HA 0.214 4.564 4.350 0.000 0.000 0.264 173 T C 0.545 175.347 174.700 0.171 0.000 0.964 173 T CA -0.490 61.690 62.100 0.133 0.000 0.895 173 T CB -0.085 68.839 68.868 0.094 0.000 1.163 173 T HN 0.310 nan 8.240 nan 0.000 0.517 174 L N 3.662 125.016 121.223 0.217 0.000 2.559 174 L HA 0.242 4.582 4.340 0.000 0.000 0.274 174 L C -0.049 177.053 176.870 0.387 0.000 1.205 174 L CA 0.415 55.410 54.840 0.259 0.000 0.907 174 L CB 0.121 42.280 42.059 0.167 0.000 1.153 174 L HN 0.201 nan 8.230 nan 0.000 0.490 175 Q N 4.550 124.527 119.800 0.295 0.000 2.261 175 Q HA 0.216 4.556 4.340 0.000 0.000 0.252 175 Q C -0.340 175.862 176.000 0.338 0.000 0.915 175 Q CA -0.187 55.769 55.803 0.255 0.000 0.915 175 Q CB 0.949 29.788 28.738 0.168 0.000 1.204 175 Q HN 0.627 nan 8.270 nan 0.000 0.421 176 E N 0.799 121.146 120.200 0.245 0.000 2.398 176 E HA 0.178 4.528 4.350 0.000 0.000 0.263 176 E C -0.238 176.498 176.600 0.227 0.000 1.046 176 E CA 0.295 56.840 56.400 0.242 0.000 0.908 176 E CB 0.801 30.506 29.700 0.010 0.000 0.963 176 E HN 0.365 nan 8.360 nan 0.000 0.431 177 T N -0.327 114.395 114.554 0.280 0.000 2.900 177 T HA 0.271 4.622 4.350 0.000 0.000 0.303 177 T C 0.207 175.067 174.700 0.266 0.000 1.142 177 T CA -0.473 61.767 62.100 0.233 0.000 1.007 177 T CB 1.472 70.478 68.868 0.230 0.000 1.156 177 T HN 0.539 nan 8.240 nan 0.000 0.490 178 T N -0.476 114.201 114.554 0.205 0.000 3.040 178 T HA 0.368 4.718 4.350 0.000 0.000 0.266 178 T C -0.158 174.644 174.700 0.170 0.000 1.005 178 T CA -0.115 62.113 62.100 0.214 0.000 0.906 178 T CB 0.029 68.988 68.868 0.151 0.000 1.082 178 T HN 0.524 nan 8.240 nan 0.000 0.531 179 D N 1.118 121.609 120.400 0.151 0.000 2.452 179 D HA 0.361 5.001 4.640 0.000 0.000 0.226 179 D C -0.474 175.909 176.300 0.138 0.000 1.366 179 D CA -0.575 53.502 54.000 0.128 0.000 0.986 179 D CB 1.259 42.133 40.800 0.123 0.000 1.420 179 D HN 0.573 nan 8.370 nan 0.000 0.583 180 R N 2.206 122.768 120.500 0.104 0.000 2.810 180 R HA 0.658 4.998 4.340 0.000 0.000 0.266 180 R C -0.857 175.446 176.300 0.006 0.000 1.061 180 R CA -1.038 55.129 56.100 0.112 0.000 0.943 180 R CB 0.780 31.152 30.300 0.119 0.000 1.237 180 R HN 0.205 nan 8.270 nan 0.000 0.459 181 I N 1.267 121.799 120.570 -0.063 0.000 2.440 181 I HA 0.239 4.409 4.170 0.000 0.000 0.294 181 I C -0.809 175.212 176.117 -0.160 0.000 0.995 181 I CA -1.051 60.112 61.300 -0.227 0.000 1.306 181 I CB 1.683 39.370 38.000 -0.522 0.000 1.407 181 I HN 0.399 nan 8.210 nan 0.000 0.501 182 L N 7.479 128.613 121.223 -0.147 0.000 2.353 182 L HA 0.676 5.016 4.340 0.000 0.000 0.270 182 L C -0.558 176.323 176.870 0.019 0.000 1.003 182 L CA -0.099 54.703 54.840 -0.063 0.000 0.862 182 L CB 0.980 42.995 42.059 -0.072 0.000 1.221 182 L HN 0.602 nan 8.230 nan 0.000 0.430 183 A N 3.070 125.860 122.820 -0.050 0.000 2.355 183 A HA 0.899 5.220 4.320 0.000 0.000 0.317 183 A C -0.444 177.100 177.584 -0.066 0.000 1.094 183 A CA -0.304 51.693 52.037 -0.067 0.000 0.764 183 A CB 1.735 20.625 19.000 -0.183 0.000 1.230 183 A HN 0.624 nan 8.150 nan 0.000 0.448 184 T N 0.098 114.576 114.554 -0.128 0.000 2.739 184 T HA 0.493 4.843 4.350 0.000 0.000 0.303 184 T C -2.088 172.495 174.700 -0.195 0.000 1.389 184 T CA -0.556 61.453 62.100 -0.153 0.000 1.001 184 T CB 1.459 70.253 68.868 -0.124 0.000 1.436 184 T HN 0.534 nan 8.240 nan 0.000 0.500 185 D N 2.067 122.373 120.400 -0.157 0.000 2.392 185 D HA 0.383 5.023 4.640 0.000 0.000 0.228 185 D C -0.194 176.034 176.300 -0.119 0.000 1.074 185 D CA -0.130 53.788 54.000 -0.137 0.000 0.838 185 D CB 1.668 42.400 40.800 -0.113 0.000 1.067 185 D HN 0.310 nan 8.370 nan 0.000 0.511 186 V N 2.330 122.161 119.914 -0.137 0.000 2.403 186 V HA 0.071 4.192 4.120 0.000 0.000 0.265 186 V C 0.732 176.814 176.094 -0.020 0.000 1.034 186 V CA 0.296 62.538 62.300 -0.096 0.000 1.036 186 V CB 0.471 32.221 31.823 -0.120 0.000 1.032 186 V HN 0.418 nan 8.190 nan 0.000 0.478 187 S N 4.649 120.349 115.700 0.001 0.000 2.566 187 S HA 0.814 5.284 4.470 0.000 0.000 0.324 187 S C -0.274 174.362 174.600 0.060 0.000 1.081 187 S CA -0.055 58.164 58.200 0.032 0.000 1.105 187 S CB 0.894 64.105 63.200 0.017 0.000 0.981 187 S HN 1.028 nan 8.310 nan 0.000 0.464 188 A N 5.000 127.885 122.820 0.109 0.000 2.475 188 A HA 0.884 5.204 4.320 0.000 0.000 0.301 188 A C -0.819 176.846 177.584 0.135 0.000 1.059 188 A CA -0.885 51.257 52.037 0.176 0.000 0.710 188 A CB 1.434 20.607 19.000 0.289 0.000 1.288 188 A HN 0.781 nan 8.150 nan 0.000 0.408 189 R N 0.673 121.267 120.500 0.156 0.000 2.533 189 R HA 0.476 4.816 4.340 0.000 0.000 0.288 189 R C -1.807 174.650 176.300 0.262 0.000 1.039 189 R CA -0.278 55.832 56.100 0.017 0.000 0.909 189 R CB 1.751 32.158 30.300 0.179 0.000 1.195 189 R HN 0.820 nan 8.270 nan 0.000 0.438 190 W N 1.634 122.980 121.300 0.077 0.000 2.666 190 W HA 0.605 5.265 4.660 0.000 0.000 0.334 190 W C -0.553 175.874 176.519 -0.153 0.000 1.051 190 W CA -1.306 56.034 57.345 -0.009 0.000 1.224 190 W CB 0.831 30.202 29.460 -0.148 0.000 1.405 190 W HN 0.260 nan 8.180 nan 0.000 0.513 191 R N 2.690 123.260 120.500 0.117 0.000 2.346 191 R HA 0.367 4.707 4.340 0.000 0.000 0.311 191 R C -1.191 175.082 176.300 -0.045 0.000 0.983 191 R CA -0.701 55.353 56.100 -0.077 0.000 0.880 191 R CB 0.648 30.943 30.300 -0.009 0.000 1.100 191 R HN 0.654 nan 8.270 nan 0.000 0.453 192 Y N 2.478 122.849 120.300 0.119 0.000 2.309 192 Y HA 0.069 4.619 4.550 0.000 0.000 0.327 192 Y C 1.397 177.346 175.900 0.081 0.000 1.172 192 Y CA -0.291 57.894 58.100 0.142 0.000 1.280 192 Y CB 1.139 39.709 38.460 0.184 0.000 1.234 192 Y HN 0.661 nan 8.280 nan 0.000 0.512 193 N N -0.526 118.331 118.700 0.263 0.000 2.336 193 N HA 0.011 4.751 4.740 0.000 0.000 0.189 193 N C 0.008 175.600 175.510 0.138 0.000 1.113 193 N CA 0.260 53.409 53.050 0.164 0.000 0.858 193 N CB 0.675 39.246 38.487 0.139 0.000 0.970 193 N HN 0.510 nan 8.380 nan 0.000 0.471 194 T N -0.254 114.391 114.554 0.152 0.000 2.885 194 T HA 0.188 4.538 4.350 0.000 0.000 0.322 194 T C 0.531 175.275 174.700 0.073 0.000 1.387 194 T CA -0.727 61.427 62.100 0.089 0.000 1.041 194 T CB 1.798 70.693 68.868 0.045 0.000 1.287 194 T HN -0.034 nan 8.240 nan 0.000 0.491 195 V N 0.782 120.736 119.914 0.067 0.000 3.461 195 V HA 0.323 4.443 4.120 0.000 0.000 0.267 195 V C 0.837 176.936 176.094 0.008 0.000 1.186 195 V CA 0.896 63.260 62.300 0.106 0.000 1.154 195 V CB -0.874 31.019 31.823 0.115 0.000 0.802 195 V HN 0.839 nan 8.190 nan 0.000 0.474 196 E N 1.377 121.530 120.200 -0.078 0.000 1.924 196 E HA 0.565 4.915 4.350 0.000 0.000 0.261 196 E C -0.872 175.550 176.600 -0.297 0.000 1.088 196 E CA -0.279 56.032 56.400 -0.147 0.000 0.909 196 E CB 1.080 30.735 29.700 -0.074 0.000 1.112 196 E HN 0.361 nan 8.360 nan 0.000 0.425 197 V N 1.643 121.186 119.914 -0.618 0.000 3.049 197 V HA 0.131 4.251 4.120 0.000 0.000 0.309 197 V C -0.475 175.110 176.094 -0.848 0.000 1.148 197 V CA -1.077 60.754 62.300 -0.781 0.000 0.990 197 V CB 2.187 33.299 31.823 -1.184 0.000 1.039 197 V HN 0.585 nan 8.190 nan 0.000 0.430 198 D N 1.813 121.946 120.400 -0.446 0.000 2.517 198 D HA 0.216 4.856 4.640 0.000 0.000 0.220 198 D C 0.856 177.060 176.300 -0.161 0.000 1.158 198 D CA -0.149 53.714 54.000 -0.227 0.000 0.992 198 D CB 0.187 40.942 40.800 -0.074 0.000 1.058 198 D HN 0.341 nan 8.370 nan 0.000 0.516 199 F N 1.206 121.161 119.950 0.009 0.000 2.085 199 F HA -0.241 4.286 4.527 0.000 0.000 0.299 199 F C 2.106 178.021 175.800 0.192 0.000 1.096 199 F CA 1.228 59.274 58.000 0.078 0.000 1.227 199 F CB -0.289 38.745 39.000 0.058 0.000 0.983 199 F HN 0.301 nan 8.300 nan 0.000 0.482 200 D N -0.233 120.363 120.400 0.328 0.000 2.149 200 D HA -0.078 4.562 4.640 0.000 0.000 0.201 200 D C 2.366 178.822 176.300 0.261 0.000 0.972 200 D CA 1.376 55.548 54.000 0.287 0.000 0.835 200 D CB -0.658 40.262 40.800 0.201 0.000 0.966 200 D HN 0.259 nan 8.370 nan 0.000 0.476 201 A N 0.726 123.652 122.820 0.176 0.000 1.933 201 A HA -0.118 4.202 4.320 0.000 0.000 0.218 201 A C 2.504 180.176 177.584 0.147 0.000 1.175 201 A CA 1.122 53.240 52.037 0.135 0.000 0.628 201 A CB -0.632 18.419 19.000 0.086 0.000 0.814 201 A HN 0.143 nan 8.150 nan 0.000 0.444 202 V N -1.469 118.539 119.914 0.158 0.000 2.379 202 V HA -0.249 3.871 4.120 0.000 0.000 0.245 202 V C 2.319 178.442 176.094 0.049 0.000 1.044 202 V CA 1.882 64.221 62.300 0.065 0.000 1.036 202 V CB -1.107 30.789 31.823 0.121 0.000 0.664 202 V HN 0.710 nan 8.190 nan 0.000 0.453 203 Y N 1.707 122.133 120.300 0.210 0.000 2.128 203 Y HA -0.289 4.261 4.550 0.000 0.000 0.284 203 Y C 2.411 178.378 175.900 0.111 0.000 1.154 203 Y CA 1.936 60.210 58.100 0.290 0.000 1.149 203 Y CB -0.506 38.175 38.460 0.367 0.000 0.976 203 Y HN 0.148 nan 8.280 nan 0.000 0.505 204 A N -0.911 121.990 122.820 0.135 0.000 1.902 204 A HA -0.203 4.117 4.320 0.000 0.000 0.217 204 A C 2.483 180.016 177.584 -0.086 0.000 1.181 204 A CA 1.942 53.987 52.037 0.012 0.000 0.623 204 A CB -1.463 17.595 19.000 0.098 0.000 0.818 204 A HN 0.539 nan 8.150 nan 0.000 0.443 205 S N -0.547 115.130 115.700 -0.038 0.000 2.343 205 S HA -0.148 4.322 4.470 0.000 0.000 0.219 205 S C 1.935 176.457 174.600 -0.129 0.000 1.033 205 S CA 1.806 60.002 58.200 -0.006 0.000 1.014 205 S CB -0.592 62.740 63.200 0.220 0.000 0.915 205 S HN 0.321 nan 8.310 nan 0.000 0.435 206 V N 2.773 122.468 119.914 -0.366 0.000 2.392 206 V HA -0.179 3.941 4.120 0.000 0.000 0.249 206 V C 2.676 178.516 176.094 -0.422 0.000 1.059 206 V CA 2.298 64.262 62.300 -0.559 0.000 1.051 206 V CB -0.933 30.166 31.823 -1.207 0.000 0.658 206 V HN 0.516 nan 8.190 nan 0.000 0.455 207 R N 0.532 120.783 120.500 -0.416 0.000 2.080 207 R HA -0.158 4.182 4.340 0.000 0.000 0.236 207 R C 2.368 178.564 176.300 -0.173 0.000 1.137 207 R CA 2.059 57.976 56.100 -0.306 0.000 0.943 207 R CB -0.857 29.223 30.300 -0.368 0.000 0.846 207 R HN 0.505 nan 8.270 nan 0.000 0.431 208 G N 1.005 109.722 108.800 -0.138 0.000 2.422 208 G HA2 -0.214 3.746 3.960 0.000 0.000 0.218 208 G HA3 -0.214 3.746 3.960 0.000 0.000 0.218 208 G C 1.511 176.374 174.900 -0.062 0.000 1.146 208 G CA 0.721 45.775 45.100 -0.076 0.000 0.769 208 G HN 0.256 nan 8.290 nan 0.000 0.547 209 L N -0.149 121.025 121.223 -0.082 0.000 2.056 209 L HA 0.006 4.346 4.340 0.000 0.000 0.207 209 L C 2.911 179.749 176.870 -0.054 0.000 1.078 209 L CA 0.540 55.342 54.840 -0.064 0.000 0.749 209 L CB -0.395 41.620 42.059 -0.072 0.000 0.901 209 L HN 0.188 nan 8.230 nan 0.000 0.433 210 L N -1.020 120.155 121.223 -0.080 0.000 2.017 210 L HA -0.246 4.094 4.340 0.000 0.000 0.208 210 L C 2.566 179.450 176.870 0.023 0.000 1.073 210 L CA 0.809 55.627 54.840 -0.037 0.000 0.745 210 L CB -0.510 41.511 42.059 -0.062 0.000 0.894 210 L HN 0.222 nan 8.230 nan 0.000 0.432 211 L N 0.228 121.449 121.223 -0.003 0.000 2.017 211 L HA -0.230 4.110 4.340 0.000 0.000 0.208 211 L C 2.602 179.524 176.870 0.088 0.000 1.073 211 L CA 1.752 56.614 54.840 0.036 0.000 0.745 211 L CB -0.876 41.179 42.059 -0.006 0.000 0.894 211 L HN 0.225 nan 8.230 nan 0.000 0.432 212 K N -0.837 119.586 120.400 0.038 0.000 2.002 212 K HA -0.160 4.160 4.320 0.000 0.000 0.209 212 K C 2.026 178.649 176.600 0.039 0.000 1.048 212 K CA 1.395 57.700 56.287 0.031 0.000 0.930 212 K CB -0.115 32.386 32.500 0.002 0.000 0.714 212 K HN 0.265 nan 8.250 nan 0.000 0.438 213 A N 0.790 123.633 122.820 0.038 0.000 1.902 213 A HA -0.172 4.148 4.320 0.000 0.000 0.217 213 A C 2.007 179.622 177.584 0.052 0.000 1.181 213 A CA 1.407 53.463 52.037 0.030 0.000 0.623 213 A CB -0.824 18.186 19.000 0.018 0.000 0.818 213 A HN 0.535 nan 8.150 nan 0.000 0.443 214 F N 0.947 120.879 119.950 -0.031 0.000 2.075 214 F HA -0.078 4.450 4.527 0.000 0.000 0.297 214 F C 2.555 178.338 175.800 -0.028 0.000 1.113 214 F CA 1.389 59.370 58.000 -0.031 0.000 1.218 214 F CB -0.605 38.373 39.000 -0.037 0.000 0.984 214 F HN 0.254 nan 8.300 nan 0.000 0.472 215 A N 0.334 123.174 122.820 0.034 0.000 1.858 215 A HA -0.219 4.102 4.320 0.000 0.000 0.216 215 A C 2.081 179.599 177.584 -0.110 0.000 1.190 215 A CA 1.993 53.998 52.037 -0.053 0.000 0.617 215 A CB -1.008 18.032 19.000 0.067 0.000 0.827 215 A HN 0.605 nan 8.150 nan 0.000 0.443 216 E N -0.416 119.752 120.200 -0.054 0.000 2.216 216 E HA -0.020 4.330 4.350 0.000 0.000 0.192 216 E C 0.000 176.578 176.600 -0.037 0.000 0.988 216 E CA 0.599 56.978 56.400 -0.035 0.000 0.834 216 E CB -0.332 29.361 29.700 -0.012 0.000 0.772 216 E HN 0.406 nan 8.360 nan 0.000 0.479 217 T N 1.584 116.097 114.554 -0.069 0.000 2.817 217 T HA -0.013 4.338 4.350 0.000 0.000 0.295 217 T C -0.312 174.353 174.700 -0.058 0.000 0.958 217 T CA 0.067 62.139 62.100 -0.046 0.000 1.157 217 T CB 0.122 68.954 68.868 -0.060 0.000 0.898 217 T HN 0.138 nan 8.240 nan 0.000 0.536 218 H N 2.985 122.015 119.070 -0.067 0.000 3.086 218 H HA 0.309 4.865 4.556 0.000 0.000 0.265 218 H C 0.466 175.764 175.328 -0.050 0.000 1.092 218 H CA 0.024 56.037 56.048 -0.058 0.000 1.487 218 H CB 0.089 29.836 29.762 -0.025 0.000 1.514 218 H HN 0.484 nan 8.280 nan 0.000 0.497 219 S N 4.531 120.006 115.700 -0.374 0.000 2.528 219 S HA 0.122 4.592 4.470 0.000 0.000 0.277 219 S C 1.116 175.574 174.600 -0.236 0.000 1.297 219 S CA -0.654 57.395 58.200 -0.252 0.000 1.052 219 S CB 0.248 63.310 63.200 -0.229 0.000 0.917 219 S HN 0.805 nan 8.310 nan 0.000 0.492 220 L N 3.613 124.781 121.223 -0.091 0.000 2.590 220 L HA 0.491 4.832 4.340 0.000 0.000 0.227 220 L C 0.625 177.521 176.870 0.044 0.000 1.099 220 L CA 0.075 54.882 54.840 -0.056 0.000 0.872 220 L CB 0.089 42.131 42.059 -0.028 0.000 1.088 220 L HN 0.769 nan 8.230 nan 0.000 0.479 221 A N -0.920 121.935 122.820 0.059 0.000 2.581 221 A HA 0.240 4.560 4.320 0.000 0.000 0.294 221 A C -0.013 177.580 177.584 0.015 0.000 1.035 221 A CA -0.622 51.487 52.037 0.119 0.000 0.684 221 A CB 0.421 19.552 19.000 0.217 0.000 1.282 221 A HN -0.058 nan 8.150 nan 0.000 0.417 222 L N 0.210 121.411 121.223 -0.037 0.000 2.079 222 L HA -0.229 4.111 4.340 0.000 0.000 0.210 222 L C 2.452 179.337 176.870 0.024 0.000 1.081 222 L CA 2.214 57.046 54.840 -0.014 0.000 0.752 222 L CB -0.175 41.858 42.059 -0.042 0.000 0.896 222 L HN 1.040 nan 8.230 nan 0.000 0.433 223 Q N -0.619 119.194 119.800 0.022 0.000 2.096 223 Q HA -0.307 4.033 4.340 0.000 0.000 0.204 223 Q C 2.089 178.133 176.000 0.074 0.000 0.982 223 Q CA 2.019 57.849 55.803 0.044 0.000 0.850 223 Q CB -0.252 28.506 28.738 0.035 0.000 0.901 223 Q HN 0.509 nan 8.270 nan 0.000 0.422 224 Q N -0.495 119.343 119.800 0.063 0.000 2.079 224 Q HA -0.154 4.187 4.340 0.000 0.000 0.200 224 Q C 1.696 177.764 176.000 0.114 0.000 0.974 224 Q CA 1.682 57.536 55.803 0.085 0.000 0.840 224 Q CB 0.053 28.821 28.738 0.050 0.000 0.898 224 Q HN 0.401 nan 8.270 nan 0.000 0.430 225 T N 1.330 115.921 114.554 0.062 0.000 2.684 225 T HA -0.215 4.135 4.350 0.000 0.000 0.267 225 T C 1.702 176.463 174.700 0.103 0.000 1.036 225 T CA 1.650 63.780 62.100 0.050 0.000 1.148 225 T CB -0.253 68.623 68.868 0.014 0.000 0.863 225 T HN 0.382 nan 8.240 nan 0.000 0.436 226 M N -0.151 119.519 119.600 0.116 0.000 2.117 226 M HA -0.154 4.326 4.480 0.000 0.000 0.262 226 M C 2.150 178.518 176.300 0.113 0.000 1.065 226 M CA 1.669 57.034 55.300 0.109 0.000 1.114 226 M CB -0.279 32.376 32.600 0.092 0.000 1.361 226 M HN 0.312 nan 8.290 nan 0.000 0.408 227 Y N 1.496 121.808 120.300 0.020 0.000 2.145 227 Y HA -0.252 4.298 4.550 0.000 0.000 0.286 227 Y C 2.170 178.079 175.900 0.014 0.000 1.145 227 Y CA 2.042 60.151 58.100 0.014 0.000 1.148 227 Y CB -0.275 38.193 38.460 0.012 0.000 0.981 227 Y HN 0.303 nan 8.280 nan 0.000 0.507 228 E N -0.125 120.092 120.200 0.028 0.000 2.153 228 E HA -0.218 4.132 4.350 0.000 0.000 0.194 228 E C 2.239 178.790 176.600 -0.082 0.000 0.988 228 E CA 1.559 57.926 56.400 -0.055 0.000 0.811 228 E CB -0.445 29.271 29.700 0.026 0.000 0.746 228 E HN 0.608 nan 8.360 nan 0.000 0.466 229 M N -0.106 119.476 119.600 -0.029 0.000 2.099 229 M HA -0.073 4.407 4.480 0.000 0.000 0.262 229 M C 2.361 178.616 176.300 -0.074 0.000 1.067 229 M CA 1.815 57.101 55.300 -0.023 0.000 1.124 229 M CB -0.505 32.114 32.600 0.032 0.000 1.353 229 M HN 0.145 nan 8.290 nan 0.000 0.410 230 G N -0.204 108.538 108.800 -0.097 0.000 2.421 230 G HA2 -0.225 3.735 3.960 0.000 0.000 0.216 230 G HA3 -0.225 3.735 3.960 0.000 0.000 0.216 230 G C 1.557 176.352 174.900 -0.176 0.000 1.171 230 G CA 0.824 45.854 45.100 -0.117 0.000 0.775 230 G HN 0.369 nan 8.290 nan 0.000 0.543 231 R N 0.590 120.908 120.500 -0.303 0.000 2.096 231 R HA -0.081 4.259 4.340 0.000 0.000 0.240 231 R C 2.862 179.069 176.300 -0.155 0.000 1.139 231 R CA 1.697 57.621 56.100 -0.294 0.000 0.952 231 R CB -0.484 29.568 30.300 -0.414 0.000 0.854 231 R HN 0.282 nan 8.270 nan 0.000 0.436 232 A N 0.178 122.922 122.820 -0.126 0.000 1.940 232 A HA -0.133 4.187 4.320 0.000 0.000 0.219 232 A C 2.282 179.827 177.584 -0.065 0.000 1.176 232 A CA 1.805 53.792 52.037 -0.083 0.000 0.631 232 A CB -0.531 18.429 19.000 -0.067 0.000 0.814 232 A HN 0.262 nan 8.150 nan 0.000 0.446 233 V N 0.495 120.364 119.914 -0.076 0.000 2.307 233 V HA -0.209 3.911 4.120 0.000 0.000 0.245 233 V C 2.413 178.507 176.094 0.001 0.000 1.045 233 V CA 1.657 63.924 62.300 -0.055 0.000 1.024 233 V CB -0.625 31.097 31.823 -0.169 0.000 0.651 233 V HN 0.519 nan 8.190 nan 0.000 0.449 234 I N 0.222 120.772 120.570 -0.034 0.000 2.286 234 I HA -0.185 3.986 4.170 0.000 0.000 0.248 234 I C 2.452 178.565 176.117 -0.007 0.000 1.115 234 I CA 1.546 62.842 61.300 -0.008 0.000 1.392 234 I CB -1.259 36.727 38.000 -0.024 0.000 1.065 234 I HN 0.465 nan 8.210 nan 0.000 0.418 235 E N 0.258 120.436 120.200 -0.036 0.000 2.152 235 E HA -0.120 4.230 4.350 0.000 0.000 0.192 235 E C 2.009 178.569 176.600 -0.067 0.000 0.983 235 E CA 1.488 57.862 56.400 -0.044 0.000 0.818 235 E CB 0.012 29.680 29.700 -0.053 0.000 0.758 235 E HN 0.461 nan 8.360 nan 0.000 0.467 236 T N -0.507 113.992 114.554 -0.092 0.000 2.937 236 T HA -0.019 4.332 4.350 0.000 0.000 0.260 236 T C 0.096 174.562 174.700 -0.391 0.000 1.051 236 T CA 0.754 62.711 62.100 -0.239 0.000 1.141 236 T CB -0.034 68.655 68.868 -0.298 0.000 0.879 236 T HN 0.135 nan 8.240 nan 0.000 0.459 237 H N 0.719 119.758 119.070 -0.052 0.000 2.595 237 H HA 0.318 4.874 4.556 0.000 0.000 0.313 237 H C -1.976 173.359 175.328 0.012 0.000 1.023 237 H CA -2.142 53.893 56.048 -0.021 0.000 1.218 237 H CB 1.435 31.180 29.762 -0.028 0.000 1.403 237 H HN -0.025 nan 8.280 nan 0.000 0.477 238 P HA -0.177 nan 4.420 nan 0.000 0.218 238 P C 1.219 178.591 177.300 0.119 0.000 1.149 238 P CA 0.967 64.114 63.100 0.078 0.000 0.817 238 P CB 0.460 32.185 31.700 0.042 0.000 0.785 239 E N -0.256 120.042 120.200 0.164 0.000 2.516 239 E HA -0.051 4.299 4.350 0.000 0.000 0.199 239 E C 0.458 177.244 176.600 0.310 0.000 1.069 239 E CA 0.465 56.992 56.400 0.212 0.000 0.876 239 E CB -0.507 29.306 29.700 0.190 0.000 0.843 239 E HN 0.323 nan 8.360 nan 0.000 0.530 240 I N 1.962 122.676 120.570 0.240 0.000 2.354 240 I HA 0.111 4.281 4.170 0.000 0.000 0.292 240 I C 0.382 176.583 176.117 0.140 0.000 0.989 240 I CA -0.547 60.863 61.300 0.184 0.000 1.188 240 I CB 1.495 39.554 38.000 0.098 0.000 1.342 240 I HN -0.276 nan 8.210 nan 0.000 0.457 241 D N 4.321 124.807 120.400 0.143 0.000 2.327 241 D HA 0.032 4.672 4.640 0.000 0.000 0.205 241 D C 0.155 176.534 176.300 0.132 0.000 0.989 241 D CA 0.860 54.938 54.000 0.131 0.000 0.873 241 D CB 0.560 41.444 40.800 0.139 0.000 0.955 241 D HN 0.749 nan 8.370 nan 0.000 0.515 242 E N -0.813 119.480 120.200 0.156 0.000 2.392 242 E HA 0.395 4.745 4.350 0.000 0.000 0.281 242 E C -1.346 175.373 176.600 0.198 0.000 1.088 242 E CA -0.806 55.685 56.400 0.153 0.000 0.850 242 E CB 1.419 31.220 29.700 0.169 0.000 1.267 242 E HN -0.062 nan 8.360 nan 0.000 0.438 243 I N 0.554 121.203 120.570 0.132 0.000 2.619 243 I HA 0.483 4.653 4.170 0.000 0.000 0.292 243 I C -1.677 174.462 176.117 0.037 0.000 1.100 243 I CA -0.715 60.687 61.300 0.171 0.000 1.043 243 I CB 1.621 39.712 38.000 0.152 0.000 1.239 243 I HN 0.522 nan 8.210 nan 0.000 0.420 244 K N 7.809 128.203 120.400 -0.009 0.000 2.259 244 K HA 0.695 5.015 4.320 0.000 0.000 0.252 244 K C -1.297 175.287 176.600 -0.027 0.000 0.936 244 K CA -0.772 55.426 56.287 -0.148 0.000 0.810 244 K CB 2.437 34.656 32.500 -0.468 0.000 1.143 244 K HN 0.564 nan 8.250 nan 0.000 0.427 245 M N 0.900 120.483 119.600 -0.029 0.000 2.457 245 M HA 0.236 4.716 4.480 0.000 0.000 0.300 245 M C -0.856 175.440 176.300 -0.007 0.000 1.141 245 M CA -0.657 54.648 55.300 0.009 0.000 0.901 245 M CB 2.495 35.112 32.600 0.029 0.000 1.687 245 M HN 0.419 nan 8.290 nan 0.000 0.449 246 S N 4.023 119.726 115.700 0.004 0.000 2.718 246 S HA 0.672 5.142 4.470 0.000 0.000 0.294 246 S C -1.391 173.213 174.600 0.007 0.000 1.157 246 S CA -0.646 57.556 58.200 0.004 0.000 1.121 246 S CB 0.258 63.464 63.200 0.009 0.000 1.015 246 S HN 0.641 nan 8.310 nan 0.000 0.479 247 L N 7.005 128.232 121.223 0.007 0.000 2.319 247 L HA 0.584 4.924 4.340 0.000 0.000 0.281 247 L C -2.263 174.612 176.870 0.008 0.000 1.005 247 L CA -2.120 52.718 54.840 -0.004 0.000 0.828 247 L CB 2.102 44.159 42.059 -0.002 0.000 1.227 247 L HN 0.428 nan 8.230 nan 0.000 0.415 248 P HA 0.116 nan 4.420 nan 0.000 0.281 248 P C -1.099 176.179 177.300 -0.037 0.000 1.249 248 P CA -0.584 62.560 63.100 0.073 0.000 0.810 248 P CB 1.409 33.138 31.700 0.048 0.000 1.008 249 N N 2.361 121.012 118.700 -0.082 0.000 2.589 249 N HA 0.082 4.822 4.740 0.000 0.000 0.232 249 N C -0.429 174.797 175.510 -0.473 0.000 1.015 249 N CA -0.209 52.693 53.050 -0.246 0.000 0.931 249 N CB 0.127 38.460 38.487 -0.256 0.000 1.150 249 N HN 0.157 nan 8.380 nan 0.000 0.512 250 K N 3.288 123.514 120.400 -0.291 0.000 2.220 250 K HA 0.088 4.408 4.320 0.000 0.000 0.283 250 K C -0.420 176.066 176.600 -0.190 0.000 1.098 250 K CA -0.350 55.787 56.287 -0.251 0.000 0.928 250 K CB 0.005 32.433 32.500 -0.120 0.000 1.214 250 K HN 0.546 nan 8.250 nan 0.000 0.442 251 H N 1.790 120.773 119.070 -0.145 0.000 2.929 251 H HA 0.019 4.575 4.556 0.000 0.000 0.317 251 H C -0.439 174.579 175.328 -0.517 0.000 1.031 251 H CA 0.111 55.922 56.048 -0.395 0.000 1.466 251 H CB 0.226 29.587 29.762 -0.669 0.000 1.482 251 H HN 0.387 nan 8.280 nan 0.000 0.561 252 H N 3.423 122.278 119.070 -0.359 0.000 2.718 252 H HA 0.174 4.730 4.556 0.000 0.000 0.295 252 H C -0.832 174.500 175.328 0.006 0.000 1.051 252 H CA -0.624 55.332 56.048 -0.154 0.000 1.260 252 H CB -0.113 29.553 29.762 -0.160 0.000 1.403 252 H HN 0.465 nan 8.280 nan 0.000 0.488 253 F N 2.431 122.573 119.950 0.321 0.000 2.427 253 F HA 0.106 4.633 4.527 0.000 0.000 0.352 253 F C 0.438 176.410 175.800 0.286 0.000 1.100 253 F CA -0.859 57.328 58.000 0.313 0.000 1.191 253 F CB 0.546 39.710 39.000 0.274 0.000 1.128 253 F HN 0.339 nan 8.300 nan 0.000 0.533 254 L N 5.426 126.821 121.223 0.286 0.000 2.456 254 L HA 0.228 4.569 4.340 0.000 0.000 0.277 254 L C -0.244 176.635 176.870 0.014 0.000 1.124 254 L CA 0.044 54.796 54.840 -0.147 0.000 0.880 254 L CB -0.156 41.808 42.059 -0.159 0.000 1.192 254 L HN 0.350 nan 8.230 nan 0.000 0.463 255 V N 3.900 123.817 119.914 0.004 0.000 2.763 255 V HA -0.010 4.110 4.120 0.000 0.000 0.306 255 V C 0.358 176.460 176.094 0.012 0.000 1.059 255 V CA -0.347 61.992 62.300 0.065 0.000 1.138 255 V CB 0.740 32.624 31.823 0.101 0.000 0.940 255 V HN 0.760 nan 8.190 nan 0.000 0.489 256 D N 3.562 123.962 120.400 -0.001 0.000 2.365 256 D HA 0.268 4.908 4.640 0.000 0.000 0.237 256 D C 0.553 176.765 176.300 -0.148 0.000 1.190 256 D CA -0.017 53.941 54.000 -0.070 0.000 0.867 256 D CB 0.703 41.448 40.800 -0.091 0.000 1.050 256 D HN 0.452 nan 8.370 nan 0.000 0.491 257 L N 2.896 124.049 121.223 -0.116 0.000 2.585 257 L HA 0.089 4.429 4.340 0.000 0.000 0.226 257 L C 2.071 178.763 176.870 -0.296 0.000 1.113 257 L CA -0.093 54.673 54.840 -0.124 0.000 0.876 257 L CB -0.098 42.036 42.059 0.125 0.000 1.072 257 L HN 0.409 nan 8.230 nan 0.000 0.468 258 Q N 0.877 120.531 119.800 -0.245 0.000 2.173 258 Q HA -0.204 4.137 4.340 0.000 0.000 0.208 258 Q C -0.625 175.208 176.000 -0.279 0.000 0.989 258 Q CA 1.589 57.276 55.803 -0.194 0.000 0.872 258 Q CB -1.076 27.578 28.738 -0.140 0.000 0.909 258 Q HN 0.443 nan 8.270 nan 0.000 0.420 259 P HA -0.115 nan 4.420 nan 0.000 0.239 259 P C -0.084 176.997 177.300 -0.365 0.000 1.184 259 P CA 1.090 63.895 63.100 -0.492 0.000 0.760 259 P CB -0.046 31.274 31.700 -0.634 0.000 0.884 260 F N -2.695 117.251 119.950 -0.007 0.000 2.682 260 F HA 0.411 4.939 4.527 0.000 0.000 0.308 260 F C 1.454 177.252 175.800 -0.003 0.000 1.093 260 F CA -0.222 57.774 58.000 -0.005 0.000 1.244 260 F CB 0.158 39.155 39.000 -0.005 0.000 1.052 260 F HN -0.117 nan 8.300 nan 0.000 0.573 261 G N 1.470 110.311 108.800 0.069 0.000 2.149 261 G HA2 -0.225 3.735 3.960 0.000 0.000 0.235 261 G HA3 -0.225 3.735 3.960 0.000 0.000 0.235 261 G C -0.355 174.575 174.900 0.051 0.000 1.018 261 G CA -0.250 44.878 45.100 0.047 0.000 0.728 261 G HN 0.426 nan 8.290 nan 0.000 0.508 262 Q N -0.353 119.476 119.800 0.048 0.000 2.484 262 Q HA 0.581 4.921 4.340 0.000 0.000 0.285 262 Q C -0.832 175.178 176.000 0.016 0.000 1.097 262 Q CA -0.802 55.030 55.803 0.049 0.000 0.802 262 Q CB 1.811 30.605 28.738 0.094 0.000 1.444 262 Q HN 0.374 nan 8.270 nan 0.000 0.429 263 D N -0.306 120.104 120.400 0.017 0.000 2.442 263 D HA 0.315 4.955 4.640 0.000 0.000 0.254 263 D C -0.690 175.612 176.300 0.004 0.000 1.069 263 D CA -0.698 53.304 54.000 0.003 0.000 1.017 263 D CB 0.822 41.626 40.800 0.005 0.000 1.172 263 D HN 0.324 nan 8.370 nan 0.000 0.561 264 N N 0.111 118.804 118.700 -0.012 0.000 2.675 264 N HA 0.250 4.990 4.740 0.000 0.000 0.254 264 N C -2.642 172.848 175.510 -0.033 0.000 1.224 264 N CA -1.503 51.527 53.050 -0.033 0.000 0.777 264 N CB 1.335 39.781 38.487 -0.069 0.000 1.256 264 N HN 0.195 nan 8.380 nan 0.000 0.531 265 P HA 0.206 nan 4.420 nan 0.000 0.226 265 P C -0.806 176.523 177.300 0.047 0.000 1.783 265 P CA -0.040 63.075 63.100 0.024 0.000 0.980 265 P CB -0.480 31.241 31.700 0.034 0.000 1.967 266 N N 0.971 119.683 118.700 0.019 0.000 2.740 266 N HA -0.147 4.593 4.740 0.000 0.000 0.248 266 N C 0.474 176.124 175.510 0.233 0.000 1.062 266 N CA 0.961 54.083 53.050 0.120 0.000 0.704 266 N CB -1.297 37.324 38.487 0.223 0.000 0.968 266 N HN 0.547 nan 8.380 nan 0.000 0.547 267 E N -0.980 119.240 120.200 0.032 0.000 2.354 267 E HA 0.137 4.488 4.350 0.000 0.000 0.203 267 E C 0.130 176.839 176.600 0.182 0.000 0.841 267 E CA 0.217 56.733 56.400 0.192 0.000 1.046 267 E CB 0.660 30.424 29.700 0.108 0.000 1.040 267 E HN 0.043 nan 8.360 nan 0.000 0.504 268 V N 2.929 122.774 119.914 -0.115 0.000 2.350 268 V HA 0.293 4.413 4.120 0.000 0.000 0.276 268 V C -0.864 175.101 176.094 -0.215 0.000 1.028 268 V CA -0.207 62.085 62.300 -0.014 0.000 0.860 268 V CB 0.128 31.962 31.823 0.018 0.000 0.990 268 V HN 0.038 nan 8.190 nan 0.000 0.453 269 F N 3.508 123.563 119.950 0.174 0.000 2.561 269 F HA 0.518 5.045 4.527 0.000 0.000 0.321 269 F C -0.399 175.556 175.800 0.258 0.000 1.065 269 F CA -1.164 56.970 58.000 0.223 0.000 0.934 269 F CB 1.700 40.838 39.000 0.230 0.000 1.215 269 F HN 0.487 nan 8.300 nan 0.000 0.471 270 Y N 1.520 122.025 120.300 0.341 0.000 2.356 270 Y HA 0.719 5.269 4.550 0.000 0.000 0.334 270 Y C -0.694 175.296 175.900 0.149 0.000 0.958 270 Y CA -1.136 57.100 58.100 0.226 0.000 1.196 270 Y CB 0.928 39.529 38.460 0.235 0.000 1.137 270 Y HN 0.729 nan 8.280 nan 0.000 0.485 271 A N 5.926 128.538 122.820 -0.347 0.000 2.527 271 A HA 0.647 4.967 4.320 0.000 0.000 0.313 271 A C 0.152 177.293 177.584 -0.739 0.000 1.410 271 A CA -0.086 51.514 52.037 -0.728 0.000 1.060 271 A CB -0.798 17.820 19.000 -0.636 0.000 1.137 271 A HN 0.977 nan 8.150 nan 0.000 0.542 272 A N 2.552 124.900 122.820 -0.787 0.000 2.407 272 A HA 0.423 4.743 4.320 0.000 0.000 0.248 272 A C 0.589 178.073 177.584 -0.165 0.000 1.082 272 A CA -0.244 51.517 52.037 -0.460 0.000 0.785 272 A CB 0.196 19.196 19.000 -0.000 0.000 1.020 272 A HN 0.757 nan 8.150 nan 0.000 0.489 273 D N 0.674 121.054 120.400 -0.033 0.000 2.154 273 D HA 0.070 4.711 4.640 0.000 0.000 0.211 273 D C 0.571 176.920 176.300 0.081 0.000 0.977 273 D CA 1.306 55.300 54.000 -0.010 0.000 0.869 273 D CB 0.082 40.899 40.800 0.028 0.000 1.022 273 D HN 0.619 nan 8.370 nan 0.000 0.461 274 R N 0.255 120.854 120.500 0.164 0.000 2.771 274 R HA 0.470 4.810 4.340 0.000 0.000 0.274 274 R C -2.116 174.313 176.300 0.215 0.000 0.987 274 R CA -1.291 54.964 56.100 0.259 0.000 0.908 274 R CB 2.075 32.508 30.300 0.223 0.000 1.213 274 R HN 0.081 nan 8.270 nan 0.000 0.468 275 P HA 0.280 nan 4.420 nan 0.000 0.293 275 P C -1.482 176.003 177.300 0.308 0.000 1.304 275 P CA -0.250 62.950 63.100 0.168 0.000 0.767 275 P CB 0.488 32.215 31.700 0.045 0.000 1.247 276 Y N -4.374 115.972 120.300 0.077 0.000 2.552 276 Y HA 0.603 5.153 4.550 0.000 0.000 0.337 276 Y C -0.100 175.787 175.900 -0.023 0.000 1.094 276 Y CA -1.529 56.552 58.100 -0.032 0.000 1.028 276 Y CB 0.372 38.739 38.460 -0.154 0.000 1.321 276 Y HN 0.554 nan 8.280 nan 0.000 0.456 277 G N 1.792 110.592 108.800 0.001 0.000 2.491 277 G HA2 0.402 4.362 3.960 0.000 0.000 0.242 277 G HA3 0.402 4.362 3.960 0.000 0.000 0.242 277 G C -1.575 173.306 174.900 -0.032 0.000 1.266 277 G CA -0.411 44.670 45.100 -0.031 0.000 0.844 277 G HN 0.766 nan 8.290 nan 0.000 0.571 278 L N 2.631 123.818 121.223 -0.061 0.000 2.377 278 L HA 0.558 4.899 4.340 0.000 0.000 0.270 278 L C -1.059 175.798 176.870 -0.022 0.000 0.991 278 L CA -0.784 54.049 54.840 -0.011 0.000 0.851 278 L CB 1.419 43.454 42.059 -0.041 0.000 1.218 278 L HN 0.306 nan 8.230 nan 0.000 0.420 279 I N 4.406 124.969 120.570 -0.011 0.000 2.339 279 I HA 0.459 4.629 4.170 0.000 0.000 0.290 279 I C -0.215 175.899 176.117 -0.004 0.000 0.994 279 I CA -0.075 61.216 61.300 -0.014 0.000 1.191 279 I CB 1.457 39.446 38.000 -0.019 0.000 1.343 279 I HN 0.556 nan 8.210 nan 0.000 0.458 280 E N 5.229 125.424 120.200 -0.009 0.000 2.314 280 E HA 0.901 5.251 4.350 0.000 0.000 0.272 280 E C -1.202 175.387 176.600 -0.018 0.000 0.884 280 E CA -1.119 55.272 56.400 -0.015 0.000 0.753 280 E CB 2.656 32.341 29.700 -0.025 0.000 1.213 280 E HN 0.614 nan 8.360 nan 0.000 0.432 281 A N 1.452 124.258 122.820 -0.023 0.000 2.601 281 A HA 0.710 5.031 4.320 0.000 0.000 0.291 281 A C -1.184 176.372 177.584 -0.046 0.000 1.075 281 A CA -0.730 51.295 52.037 -0.019 0.000 0.671 281 A CB 2.085 21.103 19.000 0.030 0.000 1.277 281 A HN 0.390 nan 8.150 nan 0.000 0.417 282 T N 1.183 115.709 114.554 -0.048 0.000 2.809 282 T HA 0.582 4.932 4.350 0.000 0.000 0.284 282 T C -0.915 173.786 174.700 0.001 0.000 0.992 282 T CA 0.041 62.095 62.100 -0.077 0.000 0.957 282 T CB 0.463 69.241 68.868 -0.151 0.000 0.942 282 T HN 0.397 nan 8.240 nan 0.000 0.439 283 I N 4.487 125.062 120.570 0.008 0.000 2.355 283 I HA 0.352 4.522 4.170 0.000 0.000 0.288 283 I C 0.252 176.382 176.117 0.021 0.000 0.999 283 I CA -0.350 60.966 61.300 0.026 0.000 1.163 283 I CB 1.367 39.341 38.000 -0.043 0.000 1.316 283 I HN 0.598 nan 8.210 nan 0.000 0.454 284 Q N 5.189 125.013 119.800 0.041 0.000 2.496 284 Q HA 0.626 4.966 4.340 0.000 0.000 0.286 284 Q C -0.503 175.528 176.000 0.052 0.000 1.103 284 Q CA -1.234 54.601 55.803 0.054 0.000 0.813 284 Q CB 1.876 30.656 28.738 0.069 0.000 1.444 284 Q HN 0.478 nan 8.270 nan 0.000 0.443 285 R N 1.119 121.655 120.500 0.060 0.000 2.442 285 R HA 0.033 4.373 4.340 0.000 0.000 0.291 285 R C -0.294 176.040 176.300 0.058 0.000 1.069 285 R CA -0.042 56.091 56.100 0.054 0.000 1.022 285 R CB 0.714 31.051 30.300 0.062 0.000 0.976 285 R HN 0.780 nan 8.270 nan 0.000 0.443 286 E N 2.683 122.913 120.200 0.051 0.000 2.465 286 E HA -0.016 4.334 4.350 0.000 0.000 0.260 286 E C 0.480 177.111 176.600 0.051 0.000 0.980 286 E CA 1.219 57.650 56.400 0.051 0.000 0.927 286 E CB 0.295 30.022 29.700 0.045 0.000 0.934 286 E HN 0.886 nan 8.360 nan 0.000 0.459 287 G N 3.125 111.957 108.800 0.052 0.000 2.195 287 G HA2 -0.326 3.634 3.960 0.000 0.000 0.246 287 G HA3 -0.326 3.634 3.960 0.000 0.000 0.246 287 G C 0.258 175.195 174.900 0.062 0.000 0.984 287 G CA 0.360 45.491 45.100 0.052 0.000 0.633 287 G HN 0.870 nan 8.290 nan 0.000 0.525 288 S N -0.245 115.498 115.700 0.072 0.000 2.608 288 S HA 0.579 5.049 4.470 0.000 0.000 0.261 288 S C 0.543 175.202 174.600 0.100 0.000 1.314 288 S CA 0.159 58.413 58.200 0.091 0.000 0.992 288 S CB 1.389 64.650 63.200 0.103 0.000 0.935 288 S HN 0.742 nan 8.310 nan 0.000 0.564 289 R N 0.165 120.740 120.500 0.125 0.000 2.585 289 R HA 0.280 4.620 4.340 0.000 0.000 0.275 289 R C 1.319 177.704 176.300 0.143 0.000 1.018 289 R CA 0.488 56.669 56.100 0.136 0.000 1.072 289 R CB -0.006 30.402 30.300 0.181 0.000 0.953 289 R HN 0.842 nan 8.270 nan 0.000 0.419 290 A N 3.406 126.294 122.820 0.113 0.000 1.832 290 A HA -0.133 4.188 4.320 0.000 0.000 0.214 290 A C 0.617 178.277 177.584 0.127 0.000 1.200 290 A CA 1.749 53.845 52.037 0.099 0.000 0.610 290 A CB -0.131 18.910 19.000 0.069 0.000 0.842 290 A HN 0.824 nan 8.150 nan 0.000 0.444 291 D N -1.664 118.823 120.400 0.145 0.000 2.400 291 D HA 0.342 4.982 4.640 0.000 0.000 0.272 291 D C -0.478 175.970 176.300 0.247 0.000 1.220 291 D CA -0.416 53.699 54.000 0.192 0.000 0.897 291 D CB -0.114 40.756 40.800 0.116 0.000 1.134 291 D HN 0.447 nan 8.370 nan 0.000 0.507 292 H N 2.274 121.522 119.070 0.298 0.000 2.897 292 H HA 0.133 4.690 4.556 0.000 0.000 0.347 292 H C -1.490 173.923 175.328 0.142 0.000 1.068 292 H CA -0.917 55.242 56.048 0.185 0.000 1.426 292 H CB 1.317 31.149 29.762 0.116 0.000 1.410 292 H HN 0.245 nan 8.280 nan 0.000 0.597 293 P HA -0.185 nan 4.420 nan 0.000 0.216 293 P C 1.660 179.028 177.300 0.113 0.000 1.150 293 P CA 1.163 64.274 63.100 0.018 0.000 0.837 293 P CB 0.083 31.722 31.700 -0.101 0.000 0.786 294 I N -1.876 118.827 120.570 0.222 0.000 2.399 294 I HA -0.224 3.946 4.170 0.000 0.000 0.254 294 I C 1.325 177.338 176.117 -0.173 0.000 1.146 294 I CA 1.402 62.660 61.300 -0.070 0.000 1.412 294 I CB -0.221 37.587 38.000 -0.321 0.000 1.076 294 I HN 0.022 nan 8.210 nan 0.000 0.432 295 W N -0.230 121.130 121.300 0.100 0.000 2.699 295 W HA -0.063 4.598 4.660 0.000 0.000 0.249 295 W C 2.498 179.033 176.519 0.027 0.000 1.280 295 W CA 0.236 57.608 57.345 0.045 0.000 1.345 295 W CB -0.019 29.473 29.460 0.053 0.000 1.128 295 W HN 0.042 nan 8.180 nan 0.000 0.642 296 S N -0.834 114.987 115.700 0.202 0.000 2.468 296 S HA 0.101 4.571 4.470 0.000 0.000 0.226 296 S C 1.008 175.644 174.600 0.060 0.000 1.051 296 S CA 0.729 59.002 58.200 0.121 0.000 0.943 296 S CB -0.908 62.347 63.200 0.093 0.000 0.810 296 S HN 0.459 nan 8.310 nan 0.000 0.509 297 N N 0.000 118.716 118.700 0.027 0.000 1.763 297 N HA 0.000 4.740 4.740 0.000 0.000 0.220 297 N CA 0.000 53.040 53.050 -0.016 0.000 0.885 297 N CB 0.000 38.473 38.487 -0.023 0.000 1.341 297 N HN 0.000 nan 8.380 nan 0.000 0.667