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 2yze_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 -0.004 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 1.600 121.997 120.400 -0.004 0.000 2.276 12 K HA 0.744 5.065 4.320 0.000 0.000 0.285 12 K C -0.267 176.329 176.600 -0.006 0.000 1.062 12 K CA -0.461 55.823 56.287 -0.005 0.000 0.918 12 K CB 0.710 33.207 32.500 -0.005 0.000 1.055 12 K HN 0.877 nan 8.250 nan 0.000 0.477 13 V N 2.871 122.782 119.914 -0.006 0.000 2.427 13 V HA 0.622 4.742 4.120 0.000 0.000 0.286 13 V C 0.210 176.299 176.094 -0.009 0.000 1.034 13 V CA -0.541 61.755 62.300 -0.007 0.000 0.893 13 V CB 1.249 33.069 31.823 -0.005 0.000 0.982 13 V HN 0.829 nan 8.190 nan 0.000 0.452 14 V N 3.416 123.322 119.914 -0.013 0.000 2.962 14 V HA 0.715 4.835 4.120 0.000 0.000 0.313 14 V C -0.762 175.315 176.094 -0.029 0.000 1.099 14 V CA -1.208 61.081 62.300 -0.018 0.000 0.971 14 V CB 1.929 33.742 31.823 -0.017 0.000 1.028 14 V HN 0.658 nan 8.190 nan 0.000 0.430 15 L N 3.657 124.853 121.223 -0.044 0.000 2.319 15 L HA 0.832 5.172 4.340 0.000 0.000 0.280 15 L C 0.656 177.482 176.870 -0.073 0.000 1.099 15 L CA 1.258 56.049 54.840 -0.083 0.000 0.828 15 L CB 0.631 42.608 42.059 -0.136 0.000 1.150 15 L HN 1.075 nan 8.230 nan 0.000 0.442 16 G N 3.564 112.322 108.800 -0.070 0.000 2.945 16 G HA2 0.257 4.217 3.960 0.000 0.000 0.156 16 G HA3 0.257 4.217 3.960 0.000 0.000 0.156 16 G C -0.687 174.183 174.900 -0.050 0.000 1.375 16 G CA -0.640 44.432 45.100 -0.047 0.000 1.039 16 G HN 0.649 nan 8.290 nan 0.000 0.586 17 Q N 0.390 120.173 119.800 -0.028 0.000 2.349 17 Q HA 0.305 4.645 4.340 0.000 0.000 0.287 17 Q C -0.458 175.532 176.000 -0.017 0.000 1.044 17 Q CA 0.678 56.473 55.803 -0.014 0.000 0.918 17 Q CB 0.439 29.174 28.738 -0.005 0.000 1.242 17 Q HN 0.663 nan 8.270 nan 0.000 0.405 18 N N 0.011 118.720 118.700 0.016 0.000 2.710 18 N HA 0.391 5.131 4.740 0.000 0.000 0.257 18 N C -1.911 173.669 175.510 0.117 0.000 1.327 18 N CA -0.959 52.118 53.050 0.045 0.000 0.861 18 N CB 1.467 39.939 38.487 -0.025 0.000 1.532 18 N HN 0.595 nan 8.380 nan 0.000 0.499 19 Q N -0.934 118.935 119.800 0.115 0.000 2.594 19 Q HA 0.498 4.838 4.340 0.000 0.000 0.278 19 Q C -1.950 174.096 176.000 0.076 0.000 0.961 19 Q CA -1.092 54.761 55.803 0.083 0.000 0.844 19 Q CB 1.780 30.490 28.738 -0.047 0.000 1.475 19 Q HN 0.840 nan 8.270 nan 0.000 0.389 20 Y N -1.291 118.875 120.300 -0.223 0.000 2.624 20 Y HA 0.889 5.439 4.550 -0.000 0.000 0.334 20 Y C -0.763 174.962 175.900 -0.292 0.000 1.155 20 Y CA 0.008 57.960 58.100 -0.247 0.000 1.046 20 Y CB 1.411 39.695 38.460 -0.292 0.000 1.316 20 Y HN 1.125 nan 8.280 nan 0.000 0.457 21 G N 1.648 110.125 108.800 -0.538 0.000 2.335 21 G HA2 0.402 4.362 3.960 0.000 0.000 0.291 21 G HA3 0.402 4.362 3.960 0.000 0.000 0.291 21 G C -2.201 172.529 174.900 -0.283 0.000 1.261 21 G CA -1.216 43.526 45.100 -0.598 0.000 0.871 21 G HN 0.629 nan 8.290 nan 0.000 0.491 22 K N 0.228 120.482 120.400 -0.243 0.000 2.213 22 K HA 0.785 5.105 4.320 0.000 0.000 0.270 22 K C -0.009 176.519 176.600 -0.120 0.000 1.002 22 K CA 0.161 56.369 56.287 -0.133 0.000 0.868 22 K CB 1.268 33.715 32.500 -0.089 0.000 1.093 22 K HN 0.995 nan 8.250 nan 0.000 0.454 23 A N 3.580 126.350 122.820 -0.083 0.000 2.325 23 A HA 0.444 4.764 4.320 0.000 0.000 0.333 23 A C -0.867 176.699 177.584 -0.031 0.000 1.155 23 A CA -0.422 51.574 52.037 -0.068 0.000 0.814 23 A CB 0.210 19.171 19.000 -0.064 0.000 1.206 23 A HN 0.933 nan 8.150 nan 0.000 0.482 24 E N -0.025 120.163 120.200 -0.020 0.000 2.252 24 E HA -0.127 4.223 4.350 0.000 0.000 0.199 24 E C -0.835 175.784 176.600 0.032 0.000 1.352 24 E CA 0.391 56.800 56.400 0.014 0.000 0.682 24 E CB -1.545 28.170 29.700 0.025 0.000 1.142 24 E HN 0.388 nan 8.360 nan 0.000 0.367 25 V N 2.289 122.211 119.914 0.013 0.000 2.372 25 V HA 0.106 4.226 4.120 0.000 0.000 0.261 25 V C 0.869 176.991 176.094 0.047 0.000 1.055 25 V CA -0.196 62.115 62.300 0.019 0.000 0.930 25 V CB 0.870 32.639 31.823 -0.090 0.000 1.031 25 V HN 0.207 nan 8.190 nan 0.000 0.479 26 R N 5.289 125.866 120.500 0.129 0.000 2.242 26 R HA 0.351 4.691 4.340 0.000 0.000 0.334 26 R C -0.617 175.810 176.300 0.213 0.000 1.071 26 R CA -0.277 55.921 56.100 0.162 0.000 0.922 26 R CB 0.876 31.266 30.300 0.151 0.000 1.023 26 R HN 0.490 nan 8.270 nan 0.000 0.458 27 L N 4.035 125.351 121.223 0.154 0.000 2.341 27 L HA 0.492 4.832 4.340 0.000 0.000 0.278 27 L C -1.148 175.806 176.870 0.139 0.000 1.005 27 L CA -0.719 54.225 54.840 0.175 0.000 0.818 27 L CB 2.153 44.212 42.059 0.001 0.000 1.259 27 L HN 0.194 nan 8.230 nan 0.000 0.418 28 V N 5.093 125.086 119.914 0.132 0.000 2.407 28 V HA 0.399 4.519 4.120 0.000 0.000 0.291 28 V C -0.441 175.661 176.094 0.013 0.000 1.018 28 V CA -0.732 61.596 62.300 0.046 0.000 0.842 28 V CB 1.914 33.737 31.823 -0.001 0.000 0.996 28 V HN 0.744 nan 8.190 nan 0.000 0.426 29 K N 4.718 125.100 120.400 -0.030 0.000 2.307 29 K HA 0.645 4.965 4.320 0.000 0.000 0.263 29 K C -1.241 175.260 176.600 -0.166 0.000 0.973 29 K CA -0.323 55.920 56.287 -0.073 0.000 0.846 29 K CB 1.653 34.105 32.500 -0.079 0.000 1.100 29 K HN 0.386 nan 8.250 nan 0.000 0.438 30 V N 4.224 124.041 119.914 -0.161 0.000 2.394 30 V HA 0.371 4.491 4.120 0.000 0.000 0.282 30 V C -0.308 175.658 176.094 -0.213 0.000 1.031 30 V CA -0.692 61.487 62.300 -0.202 0.000 0.881 30 V CB 1.675 33.385 31.823 -0.188 0.000 0.982 30 V HN 0.855 nan 8.190 nan 0.000 0.451 31 T N 5.969 120.396 114.554 -0.211 0.000 2.733 31 T HA 0.433 4.783 4.350 0.000 0.000 0.294 31 T C 0.447 175.012 174.700 -0.225 0.000 0.956 31 T CA -0.496 61.491 62.100 -0.188 0.000 0.987 31 T CB 0.260 69.038 68.868 -0.150 0.000 0.920 31 T HN 0.836 nan 8.240 nan 0.000 0.470 32 R N 1.308 121.648 120.500 -0.267 0.000 2.688 32 R HA 0.219 4.559 4.340 0.000 0.000 0.396 32 R C 0.419 176.641 176.300 -0.131 0.000 1.081 32 R CA -0.576 55.314 56.100 -0.349 0.000 1.093 32 R CB -0.727 29.098 30.300 -0.791 0.000 1.338 32 R HN 0.370 nan 8.270 nan 0.000 0.613 33 N N 0.212 118.869 118.700 -0.072 0.000 2.309 33 N HA -0.127 4.613 4.740 0.000 0.000 0.182 33 N C 0.444 175.956 175.510 0.004 0.000 1.018 33 N CA 1.397 54.426 53.050 -0.034 0.000 0.876 33 N CB 0.013 38.481 38.487 -0.032 0.000 0.972 33 N HN 0.492 nan 8.380 nan 0.000 0.434 34 T N -5.196 109.380 114.554 0.035 0.000 2.910 34 T HA 0.740 5.090 4.350 0.000 0.000 0.287 34 T C 0.912 175.708 174.700 0.159 0.000 1.050 34 T CA -0.560 61.583 62.100 0.072 0.000 1.011 34 T CB 1.562 70.466 68.868 0.060 0.000 1.195 34 T HN 0.019 nan 8.240 nan 0.000 0.540 35 A N 0.096 122.999 122.820 0.139 0.000 2.121 35 A HA 0.136 4.457 4.320 0.000 0.000 0.218 35 A C 1.584 179.282 177.584 0.189 0.000 1.154 35 A CA 0.708 52.840 52.037 0.159 0.000 0.679 35 A CB -0.629 18.413 19.000 0.070 0.000 0.795 35 A HN 0.653 nan 8.150 nan 0.000 0.458 36 R N 1.554 122.166 120.500 0.186 0.000 2.608 36 R HA 0.175 4.515 4.340 0.000 0.000 0.277 36 R C -0.646 175.836 176.300 0.303 0.000 1.341 36 R CA -0.137 56.069 56.100 0.177 0.000 1.199 36 R CB -1.291 29.074 30.300 0.107 0.000 1.156 36 R HN 0.638 nan 8.270 nan 0.000 0.558 37 H N 1.865 121.048 119.070 0.187 0.000 2.815 37 H HA 0.106 4.663 4.556 0.000 0.000 0.350 37 H C -0.108 175.356 175.328 0.228 0.000 1.080 37 H CA -0.233 55.936 56.048 0.202 0.000 1.433 37 H CB 1.028 30.959 29.762 0.280 0.000 1.432 37 H HN 0.397 nan 8.280 nan 0.000 0.592 38 E N 2.527 122.820 120.200 0.154 0.000 2.227 38 E HA 0.346 4.696 4.350 0.000 0.000 0.268 38 E C -0.411 176.079 176.600 -0.183 0.000 0.907 38 E CA -0.791 55.618 56.400 0.016 0.000 0.786 38 E CB 2.582 32.268 29.700 -0.024 0.000 1.191 38 E HN 0.355 nan 8.360 nan 0.000 0.411 39 I N 1.857 122.231 120.570 -0.327 0.000 2.465 39 I HA 0.282 4.452 4.170 0.000 0.000 0.291 39 I C -0.268 175.700 176.117 -0.249 0.000 1.014 39 I CA -0.567 60.465 61.300 -0.447 0.000 1.093 39 I CB 1.612 39.056 38.000 -0.927 0.000 1.267 39 I HN 0.338 nan 8.210 nan 0.000 0.431 40 Q N 3.808 123.488 119.800 -0.199 0.000 2.325 40 Q HA 0.361 4.701 4.340 0.000 0.000 0.270 40 Q C -1.267 174.732 176.000 -0.002 0.000 1.020 40 Q CA -0.640 55.114 55.803 -0.082 0.000 0.785 40 Q CB 2.746 31.391 28.738 -0.156 0.000 1.259 40 Q HN 0.383 nan 8.270 nan 0.000 0.452 41 D N 3.771 124.225 120.400 0.091 0.000 2.425 41 D HA 0.480 5.120 4.640 0.000 0.000 0.240 41 D C -1.329 175.057 176.300 0.143 0.000 1.080 41 D CA -0.239 53.888 54.000 0.210 0.000 0.836 41 D CB 0.820 41.927 40.800 0.512 0.000 1.125 41 D HN 0.448 nan 8.370 nan 0.000 0.525 42 L N 2.840 124.128 121.223 0.108 0.000 2.333 42 L HA 0.524 4.864 4.340 0.000 0.000 0.263 42 L C 0.110 177.030 176.870 0.084 0.000 1.014 42 L CA -0.983 53.840 54.840 -0.029 0.000 0.820 42 L CB 2.379 44.382 42.059 -0.093 0.000 1.352 42 L HN 0.280 nan 8.230 nan 0.000 0.421 43 N N 0.864 119.561 118.700 -0.005 0.000 2.569 43 N HA 0.473 5.213 4.740 0.000 0.000 0.254 43 N C -1.627 173.875 175.510 -0.015 0.000 1.004 43 N CA -0.339 52.765 53.050 0.089 0.000 0.904 43 N CB 1.587 40.193 38.487 0.198 0.000 1.165 43 N HN 0.253 nan 8.380 nan 0.000 0.513 44 V N 2.231 122.141 119.914 -0.007 0.000 2.472 44 V HA 0.480 4.600 4.120 0.000 0.000 0.290 44 V C 0.233 176.307 176.094 -0.033 0.000 1.037 44 V CA -0.306 61.982 62.300 -0.020 0.000 0.908 44 V CB 1.648 33.474 31.823 0.005 0.000 0.985 44 V HN 0.540 nan 8.190 nan 0.000 0.454 45 T N 2.932 117.460 114.554 -0.045 0.000 2.848 45 T HA 0.460 4.810 4.350 0.000 0.000 0.285 45 T C -0.503 174.127 174.700 -0.117 0.000 0.995 45 T CA -0.395 61.653 62.100 -0.087 0.000 0.970 45 T CB 1.542 70.346 68.868 -0.107 0.000 0.976 45 T HN 0.703 nan 8.240 nan 0.000 0.441 46 S N 3.314 118.907 115.700 -0.179 0.000 2.552 46 S HA 0.562 5.032 4.470 0.000 0.000 0.314 46 S C -1.198 173.071 174.600 -0.551 0.000 1.099 46 S CA -0.609 57.409 58.200 -0.305 0.000 1.070 46 S CB 0.756 63.934 63.200 -0.037 0.000 0.998 46 S HN 0.668 nan 8.310 nan 0.000 0.474 47 Q N 3.653 122.942 119.800 -0.851 0.000 2.305 47 Q HA 0.526 4.867 4.340 0.000 0.000 0.271 47 Q C -1.217 174.287 176.000 -0.827 0.000 1.046 47 Q CA -0.666 54.690 55.803 -0.745 0.000 0.798 47 Q CB 2.192 30.616 28.738 -0.523 0.000 1.286 47 Q HN 0.642 nan 8.270 nan 0.000 0.435 48 L N 1.836 122.661 121.223 -0.664 0.000 2.344 48 L HA 0.670 5.010 4.340 0.000 0.000 0.272 48 L C -0.155 176.759 176.870 0.073 0.000 1.035 48 L CA -0.820 53.842 54.840 -0.296 0.000 0.807 48 L CB 1.255 43.199 42.059 -0.193 0.000 1.237 48 L HN 0.427 nan 8.230 nan 0.000 0.442 49 R N 0.471 121.117 120.500 0.243 0.000 2.744 49 R HA 0.839 5.179 4.340 0.000 0.000 0.279 49 R C -0.326 176.121 176.300 0.245 0.000 0.977 49 R CA -0.546 55.749 56.100 0.325 0.000 0.906 49 R CB 2.319 32.681 30.300 0.103 0.000 1.197 49 R HN 0.884 nan 8.270 nan 0.000 0.463 50 G N 0.822 109.639 108.800 0.028 0.000 2.398 50 G HA2 -0.064 3.896 3.960 0.000 0.000 0.251 50 G HA3 -0.064 3.896 3.960 0.000 0.000 0.251 50 G C -1.800 172.797 174.900 -0.506 0.000 1.277 50 G CA -0.750 44.180 45.100 -0.282 0.000 0.927 50 G HN 0.522 nan 8.290 nan 0.000 0.477 51 D N 0.287 120.370 120.400 -0.528 0.000 2.422 51 D HA 0.558 5.199 4.640 0.000 0.000 0.227 51 D C -0.105 175.954 176.300 -0.402 0.000 1.190 51 D CA -0.381 53.434 54.000 -0.308 0.000 0.905 51 D CB -0.331 40.428 40.800 -0.069 0.000 1.034 51 D HN 0.240 nan 8.370 nan 0.000 0.507 52 F N 1.970 122.014 119.950 0.156 0.000 2.764 52 F HA 0.182 4.710 4.527 0.000 0.000 0.310 52 F C 1.773 177.663 175.800 0.152 0.000 1.124 52 F CA -0.619 57.470 58.000 0.148 0.000 1.252 52 F CB 0.582 39.693 39.000 0.186 0.000 1.010 52 F HN 0.272 nan 8.300 nan 0.000 0.518 53 E N 1.957 122.254 120.200 0.163 0.000 2.049 53 E HA -0.243 4.107 4.350 0.000 0.000 0.198 53 E C 2.294 178.945 176.600 0.086 0.000 1.007 53 E CA 2.003 58.456 56.400 0.088 0.000 0.809 53 E CB -0.090 29.625 29.700 0.025 0.000 0.749 53 E HN 0.336 nan 8.360 nan 0.000 0.450 54 A N 0.539 123.368 122.820 0.016 0.000 1.933 54 A HA -0.013 4.307 4.320 0.000 0.000 0.218 54 A C 2.424 179.980 177.584 -0.047 0.000 1.175 54 A CA 1.977 53.984 52.037 -0.051 0.000 0.628 54 A CB -0.961 17.942 19.000 -0.161 0.000 0.814 54 A HN 0.405 nan 8.150 nan 0.000 0.444 55 A N -0.737 122.067 122.820 -0.027 0.000 1.933 55 A HA -0.154 4.166 4.320 0.000 0.000 0.218 55 A C 1.954 179.444 177.584 -0.157 0.000 1.175 55 A CA 1.997 53.959 52.037 -0.126 0.000 0.628 55 A CB -0.745 18.142 19.000 -0.187 0.000 0.814 55 A HN 0.674 nan 8.150 nan 0.000 0.444 56 H N -0.615 118.417 119.070 -0.063 0.000 2.355 56 H HA -0.017 4.539 4.556 0.000 0.000 0.303 56 H C 2.580 177.879 175.328 -0.048 0.000 1.061 56 H CA 2.001 58.016 56.048 -0.055 0.000 1.368 56 H CB -0.274 29.472 29.762 -0.027 0.000 1.412 56 H HN 0.631 nan 8.280 nan 0.000 0.523 57 T N -2.715 111.892 114.554 0.088 0.000 3.043 57 T HA 0.209 4.559 4.350 0.000 0.000 0.263 57 T C 1.737 176.431 174.700 -0.009 0.000 1.094 57 T CA 0.766 62.883 62.100 0.029 0.000 1.127 57 T CB 0.121 68.999 68.868 0.017 0.000 0.905 57 T HN 0.316 nan 8.240 nan 0.000 0.490 58 A N -0.188 122.615 122.820 -0.030 0.000 2.600 58 A HA 0.706 5.026 4.320 0.000 0.000 0.252 58 A C 1.708 179.251 177.584 -0.068 0.000 1.200 58 A CA 0.432 52.440 52.037 -0.048 0.000 0.981 58 A CB -0.158 18.810 19.000 -0.054 0.000 1.207 58 A HN 1.261 nan 8.150 nan 0.000 0.577 59 G N 0.523 109.271 108.800 -0.087 0.000 2.153 59 G HA2 -0.259 3.701 3.960 0.000 0.000 0.252 59 G HA3 -0.259 3.701 3.960 0.000 0.000 0.252 59 G C -0.139 174.689 174.900 -0.119 0.000 0.994 59 G CA 0.426 45.460 45.100 -0.111 0.000 0.698 59 G HN 0.711 nan 8.290 nan 0.000 0.521 60 D N 0.303 120.628 120.400 -0.126 0.000 2.336 60 D HA 0.307 4.947 4.640 0.000 0.000 0.249 60 D C 1.089 177.281 176.300 -0.180 0.000 1.213 60 D CA -0.593 53.319 54.000 -0.146 0.000 0.870 60 D CB 0.135 40.839 40.800 -0.160 0.000 1.076 60 D HN 0.109 nan 8.370 nan 0.000 0.483 61 N N 3.169 121.772 118.700 -0.162 0.000 2.276 61 N HA 0.066 4.806 4.740 0.000 0.000 0.212 61 N C 1.210 176.623 175.510 -0.160 0.000 1.127 61 N CA 0.067 53.018 53.050 -0.166 0.000 0.834 61 N CB 0.709 39.115 38.487 -0.135 0.000 1.014 61 N HN 0.502 nan 8.380 nan 0.000 0.491 62 A N 0.382 123.073 122.820 -0.216 0.000 1.978 62 A HA -0.187 4.133 4.320 0.000 0.000 0.220 62 A C 1.426 178.833 177.584 -0.294 0.000 1.170 62 A CA 1.392 53.295 52.037 -0.223 0.000 0.636 62 A CB -0.415 18.416 19.000 -0.282 0.000 0.810 62 A HN 0.259 nan 8.150 nan 0.000 0.448 63 H N -1.448 117.293 119.070 -0.549 0.000 2.553 63 H HA 0.235 4.791 4.556 0.000 0.000 0.265 63 H C 0.067 175.318 175.328 -0.129 0.000 0.964 63 H CA -0.190 55.289 56.048 -0.947 0.000 1.156 63 H CB -0.171 29.036 29.762 -0.924 0.000 1.411 63 H HN 0.165 nan 8.280 nan 0.000 0.558 64 V N 2.678 122.594 119.914 0.003 0.000 2.326 64 V HA 0.022 4.142 4.120 0.000 0.000 0.249 64 V C 0.370 176.507 176.094 0.071 0.000 1.114 64 V CA -0.386 61.885 62.300 -0.049 0.000 1.028 64 V CB 0.190 31.852 31.823 -0.269 0.000 1.170 64 V HN -0.042 nan 8.190 nan 0.000 0.494 65 V N 5.503 125.526 119.914 0.181 0.000 2.425 65 V HA 0.212 4.332 4.120 0.000 0.000 0.276 65 V C 1.219 177.377 176.094 0.108 0.000 1.017 65 V CA -0.046 62.287 62.300 0.055 0.000 1.062 65 V CB 0.365 32.074 31.823 -0.190 0.000 0.997 65 V HN 0.939 nan 8.190 nan 0.000 0.476 66 A N 4.637 127.506 122.820 0.082 0.000 2.587 66 A HA 0.131 4.451 4.320 0.000 0.000 0.233 66 A C 1.761 179.376 177.584 0.051 0.000 1.049 66 A CA 0.658 52.737 52.037 0.071 0.000 0.754 66 A CB 0.040 19.071 19.000 0.052 0.000 0.977 66 A HN 1.160 nan 8.150 nan 0.000 0.509 67 T N -0.618 113.965 114.554 0.047 0.000 2.915 67 T HA -0.178 4.172 4.350 0.000 0.000 0.269 67 T C 1.218 175.911 174.700 -0.011 0.000 1.071 67 T CA 1.910 63.991 62.100 -0.032 0.000 1.132 67 T CB -0.383 68.470 68.868 -0.024 0.000 0.878 67 T HN 0.735 nan 8.240 nan 0.000 0.479 68 D N 0.981 121.395 120.400 0.023 0.000 2.144 68 D HA -0.076 4.564 4.640 0.000 0.000 0.200 68 D C 2.129 178.468 176.300 0.065 0.000 0.978 68 D CA 1.390 55.416 54.000 0.043 0.000 0.833 68 D CB -0.342 40.484 40.800 0.043 0.000 0.961 68 D HN 0.394 nan 8.370 nan 0.000 0.470 69 T N -0.281 114.317 114.554 0.074 0.000 2.821 69 T HA -0.123 4.227 4.350 0.000 0.000 0.267 69 T C 1.841 176.629 174.700 0.146 0.000 1.046 69 T CA 0.908 63.080 62.100 0.119 0.000 1.139 69 T CB -0.174 68.786 68.868 0.153 0.000 0.871 69 T HN 0.272 nan 8.240 nan 0.000 0.454 70 Q N 0.681 120.531 119.800 0.083 0.000 2.084 70 Q HA -0.102 4.238 4.340 0.000 0.000 0.202 70 Q C 2.411 178.452 176.000 0.068 0.000 0.978 70 Q CA 1.152 57.003 55.803 0.080 0.000 0.844 70 Q CB -0.155 28.446 28.738 -0.228 0.000 0.898 70 Q HN 0.428 nan 8.270 nan 0.000 0.426 71 K N 0.766 121.185 120.400 0.032 0.000 2.026 71 K HA -0.178 4.143 4.320 0.000 0.000 0.208 71 K C 1.624 178.280 176.600 0.094 0.000 1.048 71 K CA 1.382 57.692 56.287 0.037 0.000 0.929 71 K CB 0.034 32.589 32.500 0.091 0.000 0.713 71 K HN 0.121 nan 8.250 nan 0.000 0.439 72 N N 0.417 119.198 118.700 0.135 0.000 2.149 72 N HA -0.120 4.621 4.740 0.000 0.000 0.188 72 N C 1.651 177.199 175.510 0.063 0.000 1.019 72 N CA 1.786 54.932 53.050 0.160 0.000 0.857 72 N CB -0.705 37.849 38.487 0.113 0.000 0.997 72 N HN 0.268 nan 8.380 nan 0.000 0.426 73 T N 0.711 115.236 114.554 -0.047 0.000 2.788 73 T HA -0.040 4.310 4.350 0.000 0.000 0.268 73 T C 2.158 176.606 174.700 -0.420 0.000 1.044 73 T CA 0.710 62.597 62.100 -0.354 0.000 1.139 73 T CB -0.287 68.332 68.868 -0.414 0.000 0.867 73 T HN -0.018 nan 8.240 nan 0.000 0.454 74 V N 0.375 120.156 119.914 -0.221 0.000 2.295 74 V HA -0.187 3.933 4.120 0.000 0.000 0.246 74 V C 2.147 178.237 176.094 -0.007 0.000 1.049 74 V CA 1.629 63.834 62.300 -0.158 0.000 1.024 74 V CB -0.753 30.922 31.823 -0.248 0.000 0.648 74 V HN 0.473 nan 8.190 nan 0.000 0.447 75 Y N 0.513 120.873 120.300 0.100 0.000 2.242 75 Y HA -0.054 4.496 4.550 0.000 0.000 0.291 75 Y C 2.500 178.475 175.900 0.125 0.000 1.137 75 Y CA 1.016 59.181 58.100 0.108 0.000 1.181 75 Y CB -1.050 37.447 38.460 0.063 0.000 0.989 75 Y HN 0.180 nan 8.280 nan 0.000 0.527 76 A N -0.292 122.663 122.820 0.226 0.000 1.902 76 A HA -0.162 4.158 4.320 0.000 0.000 0.217 76 A C 2.162 179.957 177.584 0.352 0.000 1.181 76 A CA 1.361 53.524 52.037 0.210 0.000 0.623 76 A CB -1.290 17.781 19.000 0.119 0.000 0.818 76 A HN 0.515 nan 8.150 nan 0.000 0.443 77 F N -0.215 119.778 119.950 0.072 0.000 2.259 77 F HA -0.105 4.422 4.527 0.000 0.000 0.298 77 F C 2.826 178.799 175.800 0.288 0.000 1.088 77 F CA 0.247 58.314 58.000 0.112 0.000 1.358 77 F CB -0.046 38.956 39.000 0.003 0.000 1.040 77 F HN 0.327 nan 8.300 nan 0.000 0.505 78 A N 0.531 123.653 122.820 0.503 0.000 1.978 78 A HA -0.269 4.051 4.320 0.000 0.000 0.220 78 A C 1.976 179.702 177.584 0.236 0.000 1.170 78 A CA 1.725 53.947 52.037 0.307 0.000 0.636 78 A CB -0.691 18.413 19.000 0.174 0.000 0.810 78 A HN 0.273 nan 8.150 nan 0.000 0.448 79 R N 0.792 121.412 120.500 0.200 0.000 2.139 79 R HA -0.145 4.195 4.340 0.000 0.000 0.243 79 R C 0.895 177.240 176.300 0.074 0.000 1.145 79 R CA 2.072 58.240 56.100 0.114 0.000 0.976 79 R CB -0.585 29.778 30.300 0.105 0.000 0.866 79 R HN 0.511 nan 8.270 nan 0.000 0.449 80 D N -0.282 120.176 120.400 0.097 0.000 2.363 80 D HA 0.122 4.762 4.640 0.000 0.000 0.220 80 D C 0.650 176.974 176.300 0.040 0.000 0.994 80 D CA 1.207 55.233 54.000 0.044 0.000 0.890 80 D CB -0.011 40.793 40.800 0.007 0.000 0.906 80 D HN 0.451 nan 8.370 nan 0.000 0.530 81 G N 1.188 110.036 108.800 0.080 0.000 2.787 81 G HA2 -0.068 3.892 3.960 0.000 0.000 0.685 81 G HA3 -0.068 3.892 3.960 0.000 0.000 0.685 81 G C -0.610 174.356 174.900 0.109 0.000 1.437 81 G CA -0.433 44.638 45.100 -0.049 0.000 0.872 81 G HN 0.223 nan 8.290 nan 0.000 0.566 82 F N -2.336 117.572 119.950 -0.069 0.000 2.628 82 F HA 0.829 5.356 4.527 0.000 0.000 0.309 82 F C 0.786 176.570 175.800 -0.027 0.000 1.108 82 F CA -0.466 57.522 58.000 -0.021 0.000 0.971 82 F CB 0.815 39.825 39.000 0.016 0.000 1.279 82 F HN 1.175 nan 8.300 nan 0.000 0.441 83 A N 1.169 124.054 122.820 0.110 0.000 1.873 83 A HA 0.285 4.605 4.320 0.000 0.000 0.215 83 A C 1.013 178.661 177.584 0.107 0.000 1.186 83 A CA 2.006 54.077 52.037 0.056 0.000 0.616 83 A CB -0.811 18.241 19.000 0.087 0.000 0.823 83 A HN 1.123 nan 8.150 nan 0.000 0.442 84 T N -6.431 108.255 114.554 0.220 0.000 2.865 84 T HA 0.460 4.810 4.350 0.000 0.000 0.294 84 T C 0.628 175.472 174.700 0.240 0.000 1.119 84 T CA 0.232 62.455 62.100 0.205 0.000 1.007 84 T CB 1.176 70.154 68.868 0.183 0.000 1.225 84 T HN -0.027 nan 8.240 nan 0.000 0.515 85 T N 0.851 115.471 114.554 0.111 0.000 2.746 85 T HA -0.062 4.288 4.350 0.000 0.000 0.267 85 T C 1.633 176.276 174.700 -0.095 0.000 1.039 85 T CA 1.913 64.017 62.100 0.008 0.000 1.142 85 T CB -0.430 68.390 68.868 -0.080 0.000 0.866 85 T HN 0.767 nan 8.240 nan 0.000 0.444 86 E N 1.172 121.208 120.200 -0.273 0.000 2.110 86 E HA -0.114 4.236 4.350 0.000 0.000 0.193 86 E C 2.221 178.615 176.600 -0.343 0.000 0.988 86 E CA 1.046 57.140 56.400 -0.509 0.000 0.804 86 E CB -0.143 28.732 29.700 -1.375 0.000 0.745 86 E HN 0.589 nan 8.360 nan 0.000 0.458 87 E N -0.631 119.464 120.200 -0.175 0.000 2.208 87 E HA -0.125 4.225 4.350 0.000 0.000 0.193 87 E C 1.559 178.169 176.600 0.017 0.000 0.988 87 E CA 0.400 56.788 56.400 -0.021 0.000 0.828 87 E CB -0.087 29.676 29.700 0.104 0.000 0.763 87 E HN 0.209 nan 8.360 nan 0.000 0.478 88 F N 1.288 121.140 119.950 -0.162 0.000 2.163 88 F HA -0.076 4.451 4.527 0.000 0.000 0.297 88 F C 1.751 177.405 175.800 -0.243 0.000 1.094 88 F CA 1.095 58.924 58.000 -0.285 0.000 1.290 88 F CB -0.116 38.442 39.000 -0.736 0.000 1.017 88 F HN -0.092 nan 8.300 nan 0.000 0.483 89 L N -0.422 120.648 121.223 -0.256 0.000 2.083 89 L HA -0.228 4.112 4.340 0.000 0.000 0.209 89 L C 2.494 179.161 176.870 -0.338 0.000 1.083 89 L CA 1.069 55.729 54.840 -0.300 0.000 0.752 89 L CB -0.797 41.182 42.059 -0.133 0.000 0.899 89 L HN 0.201 nan 8.230 nan 0.000 0.433 90 L N -0.501 120.574 121.223 -0.247 0.000 2.046 90 L HA -0.218 4.122 4.340 0.000 0.000 0.208 90 L C 2.873 179.582 176.870 -0.269 0.000 1.077 90 L CA 1.197 55.905 54.840 -0.220 0.000 0.747 90 L CB -0.449 41.535 42.059 -0.124 0.000 0.896 90 L HN 0.245 nan 8.230 nan 0.000 0.432 91 R N 0.352 120.697 120.500 -0.258 0.000 2.081 91 R HA -0.159 4.181 4.340 0.000 0.000 0.235 91 R C 2.306 178.467 176.300 -0.232 0.000 1.131 91 R CA 1.323 57.275 56.100 -0.246 0.000 0.960 91 R CB -0.166 29.979 30.300 -0.258 0.000 0.856 91 R HN 0.312 nan 8.270 nan 0.000 0.436 92 L N -0.554 120.436 121.223 -0.390 0.000 2.027 92 L HA -0.058 4.282 4.340 0.000 0.000 0.206 92 L C 2.592 179.012 176.870 -0.750 0.000 1.074 92 L CA 1.422 55.973 54.840 -0.481 0.000 0.745 92 L CB -0.694 40.991 42.059 -0.622 0.000 0.898 92 L HN 0.419 nan 8.230 nan 0.000 0.433 93 G N -0.036 108.054 108.800 -1.183 0.000 2.418 93 G HA2 -0.234 3.726 3.960 0.000 0.000 0.217 93 G HA3 -0.234 3.726 3.960 0.000 0.000 0.217 93 G C 1.674 176.179 174.900 -0.658 0.000 1.158 93 G CA 0.567 44.676 45.100 -1.652 0.000 0.771 93 G HN 0.293 nan 8.290 nan 0.000 0.545 94 K N -0.480 119.690 120.400 -0.385 0.000 2.097 94 K HA -0.087 4.233 4.320 0.000 0.000 0.205 94 K C 2.203 178.702 176.600 -0.169 0.000 1.050 94 K CA 1.232 57.395 56.287 -0.206 0.000 0.938 94 K CB -0.263 32.142 32.500 -0.158 0.000 0.718 94 K HN 0.495 nan 8.250 nan 0.000 0.442 95 H N 0.353 119.261 119.070 -0.271 0.000 2.290 95 H HA -0.139 4.417 4.556 0.000 0.000 0.298 95 H C 1.671 176.835 175.328 -0.273 0.000 1.087 95 H CA 1.961 57.841 56.048 -0.279 0.000 1.291 95 H CB -0.213 29.375 29.762 -0.290 0.000 1.369 95 H HN 0.064 nan 8.280 nan 0.000 0.492 96 F N 0.448 120.302 119.950 -0.161 0.000 2.146 96 F HA -0.125 4.402 4.527 0.000 0.000 0.298 96 F C 2.945 178.775 175.800 0.050 0.000 1.096 96 F CA 1.695 59.707 58.000 0.019 0.000 1.275 96 F CB -1.035 38.116 39.000 0.251 0.000 1.008 96 F HN 0.422 nan 8.300 nan 0.000 0.480 97 T N -2.347 112.299 114.554 0.154 0.000 2.821 97 T HA -0.134 4.216 4.350 0.000 0.000 0.267 97 T C 1.660 176.329 174.700 -0.051 0.000 1.046 97 T CA 1.473 63.627 62.100 0.089 0.000 1.139 97 T CB -0.464 68.455 68.868 0.085 0.000 0.871 97 T HN 0.333 nan 8.240 nan 0.000 0.454 98 E N 0.959 121.081 120.200 -0.131 0.000 2.230 98 E HA 0.149 4.499 4.350 0.000 0.000 0.192 98 E C 2.421 178.836 176.600 -0.309 0.000 0.987 98 E CA 0.484 56.773 56.400 -0.185 0.000 0.841 98 E CB -0.295 29.307 29.700 -0.164 0.000 0.783 98 E HN 0.666 nan 8.360 nan 0.000 0.481 99 G N 0.324 108.839 108.800 -0.475 0.000 2.572 99 G HA2 -0.048 3.912 3.960 0.000 0.000 0.216 99 G HA3 -0.048 3.912 3.960 0.000 0.000 0.216 99 G C 0.100 174.297 174.900 -1.172 0.000 1.133 99 G CA 0.126 44.724 45.100 -0.837 0.000 0.791 99 G HN 0.009 nan 8.290 nan 0.000 0.538 100 F N 0.269 119.961 119.950 -0.430 0.000 2.539 100 F HA 0.364 4.891 4.527 0.000 0.000 0.328 100 F C 0.263 175.617 175.800 -0.743 0.000 1.148 100 F CA -1.380 56.150 58.000 -0.784 0.000 0.940 100 F CB 1.889 40.313 39.000 -0.961 0.000 1.194 100 F HN -0.155 nan 8.300 nan 0.000 0.438 101 D N 1.865 121.945 120.400 -0.534 0.000 2.149 101 D HA -0.194 4.446 4.640 0.000 0.000 0.198 101 D C 1.830 178.014 176.300 -0.193 0.000 0.990 101 D CA 1.715 55.557 54.000 -0.262 0.000 0.839 101 D CB -0.109 40.632 40.800 -0.098 0.000 0.948 101 D HN 0.774 nan 8.370 nan 0.000 0.460 102 W N 0.824 122.055 121.300 -0.115 0.000 2.937 102 W HA 0.218 4.878 4.660 0.000 0.000 0.245 102 W C 0.138 176.516 176.519 -0.234 0.000 1.306 102 W CA -0.295 56.883 57.345 -0.277 0.000 1.470 102 W CB -0.532 28.521 29.460 -0.677 0.000 1.132 102 W HN -0.348 nan 8.180 nan 0.000 0.675 103 V N 3.344 123.104 119.914 -0.257 0.000 2.334 103 V HA 0.136 4.256 4.120 0.000 0.000 0.267 103 V C 1.227 177.330 176.094 0.014 0.000 1.040 103 V CA 0.549 62.839 62.300 -0.017 0.000 0.866 103 V CB 0.680 32.563 31.823 0.100 0.000 1.019 103 V HN 0.321 nan 8.190 nan 0.000 0.468 104 T N 0.843 115.416 114.554 0.031 0.000 3.022 104 T HA 0.463 4.813 4.350 0.000 0.000 0.250 104 T C 0.744 175.499 174.700 0.091 0.000 1.060 104 T CA 0.499 62.622 62.100 0.039 0.000 1.013 104 T CB 0.655 69.530 68.868 0.011 0.000 0.982 104 T HN 0.849 nan 8.240 nan 0.000 0.508 105 G N -1.150 107.735 108.800 0.142 0.000 2.570 105 G HA2 0.648 4.608 3.960 0.000 0.000 0.310 105 G HA3 0.648 4.608 3.960 0.000 0.000 0.310 105 G C -0.699 174.313 174.900 0.187 0.000 1.266 105 G CA -0.264 44.945 45.100 0.183 0.000 0.825 105 G HN 0.850 nan 8.290 nan 0.000 0.483 106 G N -1.371 107.439 108.800 0.017 0.000 2.315 106 G HA2 0.579 4.539 3.960 0.000 0.000 0.294 106 G HA3 0.579 4.539 3.960 0.000 0.000 0.294 106 G C -1.832 172.626 174.900 -0.737 0.000 1.300 106 G CA -0.415 44.340 45.100 -0.576 0.000 0.843 106 G HN 0.762 nan 8.290 nan 0.000 0.527 107 R N -0.134 119.655 120.500 -1.185 0.000 2.510 107 R HA 0.459 4.799 4.340 0.000 0.000 0.294 107 R C -1.675 174.083 176.300 -0.903 0.000 1.056 107 R CA -0.788 54.903 56.100 -0.681 0.000 0.918 107 R CB 1.137 31.198 30.300 -0.399 0.000 1.187 107 R HN 0.526 nan 8.270 nan 0.000 0.437 108 W N 3.733 124.966 121.300 -0.110 0.000 2.471 108 W HA 0.657 5.317 4.660 0.000 0.000 0.318 108 W C -0.599 175.838 176.519 -0.136 0.000 1.034 108 W CA -0.755 56.514 57.345 -0.128 0.000 1.224 108 W CB 2.139 31.526 29.460 -0.121 0.000 1.335 108 W HN 0.622 nan 8.180 nan 0.000 0.452 109 A N 2.175 124.992 122.820 -0.005 0.000 2.469 109 A HA 1.019 5.339 4.320 0.000 0.000 0.299 109 A C -1.344 176.204 177.584 -0.060 0.000 1.098 109 A CA -0.618 51.386 52.037 -0.054 0.000 0.737 109 A CB 1.911 20.855 19.000 -0.094 0.000 1.312 109 A HN 0.737 nan 8.150 nan 0.000 0.414 110 A N 0.365 123.126 122.820 -0.098 0.000 2.604 110 A HA 0.701 5.021 4.320 0.000 0.000 0.295 110 A C -1.245 176.213 177.584 -0.210 0.000 1.067 110 A CA -0.459 51.500 52.037 -0.130 0.000 0.683 110 A CB 1.202 20.135 19.000 -0.112 0.000 1.281 110 A HN 0.784 nan 8.150 nan 0.000 0.407 111 Q N 0.633 120.252 119.800 -0.303 0.000 2.312 111 Q HA 0.521 4.861 4.340 0.000 0.000 0.263 111 Q C -0.843 174.669 176.000 -0.814 0.000 0.995 111 Q CA -0.444 55.053 55.803 -0.511 0.000 0.853 111 Q CB 2.381 30.810 28.738 -0.515 0.000 1.300 111 Q HN 0.704 nan 8.270 nan 0.000 0.448 112 Q N 2.925 122.226 119.800 -0.830 0.000 2.333 112 Q HA 0.412 4.752 4.340 0.000 0.000 0.265 112 Q C -1.557 173.792 176.000 -1.084 0.000 0.989 112 Q CA -0.452 54.845 55.803 -0.843 0.000 0.842 112 Q CB 0.873 29.232 28.738 -0.633 0.000 1.262 112 Q HN 0.505 nan 8.270 nan 0.000 0.451 113 F N 3.246 122.953 119.950 -0.404 0.000 2.421 113 F HA 0.448 4.975 4.527 0.000 0.000 0.337 113 F C -0.339 175.217 175.800 -0.408 0.000 1.105 113 F CA -0.786 56.983 58.000 -0.386 0.000 1.049 113 F CB 0.869 39.767 39.000 -0.170 0.000 1.139 113 F HN 0.434 nan 8.300 nan 0.000 0.479 114 F N 0.972 120.980 119.950 0.097 0.000 2.379 114 F HA 0.443 4.970 4.527 0.000 0.000 0.332 114 F C -0.636 175.126 175.800 -0.063 0.000 1.096 114 F CA -0.772 57.277 58.000 0.081 0.000 1.105 114 F CB 0.964 40.008 39.000 0.073 0.000 1.189 114 F HN 0.368 nan 8.300 nan 0.000 0.515 115 W N 1.427 122.891 121.300 0.273 0.000 2.844 115 W HA 0.436 5.096 4.660 0.000 0.000 0.340 115 W C -1.115 175.548 176.519 0.240 0.000 1.093 115 W CA -0.584 56.879 57.345 0.197 0.000 1.212 115 W CB 1.467 30.962 29.460 0.059 0.000 1.422 115 W HN 0.278 nan 8.180 nan 0.000 0.515 116 D N 1.515 122.210 120.400 0.491 0.000 2.342 116 D HA 0.372 5.012 4.640 0.000 0.000 0.243 116 D C -0.152 176.403 176.300 0.425 0.000 1.019 116 D CA -0.898 53.324 54.000 0.370 0.000 0.864 116 D CB 1.680 42.609 40.800 0.216 0.000 1.315 116 D HN 0.133 nan 8.370 nan 0.000 0.468 117 R N 0.777 121.461 120.500 0.306 0.000 2.594 117 R HA 0.336 4.677 4.340 0.000 0.000 0.272 117 R C 0.192 176.514 176.300 0.038 0.000 1.074 117 R CA -0.231 55.922 56.100 0.090 0.000 1.105 117 R CB 0.822 31.132 30.300 0.016 0.000 1.008 117 R HN 0.339 nan 8.270 nan 0.000 0.472 118 I N 3.433 123.967 120.570 -0.060 0.000 2.322 118 I HA 0.001 4.171 4.170 0.000 0.000 0.292 118 I C -0.067 176.043 176.117 -0.012 0.000 1.060 118 I CA -0.101 61.187 61.300 -0.021 0.000 1.309 118 I CB 0.600 38.565 38.000 -0.059 0.000 1.415 118 I HN 0.709 nan 8.210 nan 0.000 0.492 119 N N 4.354 123.057 118.700 0.005 0.000 2.727 119 N HA -0.261 4.479 4.740 0.000 0.000 0.249 119 N C 0.296 175.798 175.510 -0.013 0.000 1.048 119 N CA 1.243 54.294 53.050 0.001 0.000 0.714 119 N CB -1.036 37.452 38.487 0.001 0.000 0.959 119 N HN 0.836 nan 8.380 nan 0.000 0.544 120 D N -2.390 118.003 120.400 -0.012 0.000 3.059 120 D HA -0.287 4.354 4.640 0.000 0.000 0.220 120 D C -0.238 176.019 176.300 -0.072 0.000 1.169 120 D CA 1.186 55.169 54.000 -0.027 0.000 0.902 120 D CB -0.946 39.839 40.800 -0.025 0.000 1.116 120 D HN 0.684 nan 8.370 nan 0.000 0.417 121 H N 0.436 119.382 119.070 -0.207 0.000 2.897 121 H HA 0.025 4.581 4.556 0.000 0.000 0.347 121 H C 0.976 176.079 175.328 -0.376 0.000 1.068 121 H CA 1.010 56.873 56.048 -0.308 0.000 1.426 121 H CB 0.920 30.453 29.762 -0.382 0.000 1.410 121 H HN 0.096 nan 8.280 nan 0.000 0.597 122 D N 1.408 121.623 120.400 -0.309 0.000 2.144 122 D HA -0.147 4.493 4.640 0.000 0.000 0.199 122 D C 1.144 177.415 176.300 -0.048 0.000 0.984 122 D CA 1.590 55.507 54.000 -0.138 0.000 0.834 122 D CB 0.052 40.765 40.800 -0.145 0.000 0.955 122 D HN 0.757 nan 8.370 nan 0.000 0.465 123 H N -2.560 116.534 119.070 0.039 0.000 2.750 123 H HA 0.689 5.245 4.556 0.000 0.000 0.239 123 H C -0.805 174.263 175.328 -0.433 0.000 1.210 123 H CA -0.471 55.467 56.048 -0.184 0.000 0.936 123 H CB -0.111 29.490 29.762 -0.269 0.000 2.074 123 H HN -0.053 nan 8.280 nan 0.000 0.622 124 A N 1.286 123.509 122.820 -0.994 0.000 2.343 124 A HA 0.639 4.960 4.320 0.000 0.000 0.308 124 A C -1.616 175.467 177.584 -0.835 0.000 1.092 124 A CA -0.486 51.097 52.037 -0.757 0.000 0.751 124 A CB 1.237 19.688 19.000 -0.915 0.000 1.203 124 A HN 0.201 nan 8.150 nan 0.000 0.452 125 F N 0.594 120.558 119.950 0.023 0.000 2.650 125 F HA 0.771 5.298 4.527 0.000 0.000 0.320 125 F C 0.595 176.621 175.800 0.375 0.000 1.091 125 F CA -0.624 57.497 58.000 0.201 0.000 0.962 125 F CB 2.246 41.391 39.000 0.242 0.000 1.363 125 F HN 0.587 nan 8.300 nan 0.000 0.482 126 S N 0.637 116.709 115.700 0.620 0.000 2.542 126 S HA 0.632 5.102 4.470 0.000 0.000 0.293 126 S C -0.928 173.789 174.600 0.195 0.000 1.089 126 S CA -1.080 57.350 58.200 0.383 0.000 0.961 126 S CB 2.119 65.427 63.200 0.180 0.000 1.062 126 S HN 0.583 nan 8.310 nan 0.000 0.483 127 R N 1.809 122.123 120.500 -0.311 0.000 2.438 127 R HA 0.239 4.580 4.340 0.000 0.000 0.287 127 R C -0.515 175.622 176.300 -0.272 0.000 1.077 127 R CA -0.216 55.444 56.100 -0.734 0.000 1.034 127 R CB 0.383 30.113 30.300 -0.950 0.000 0.993 127 R HN 0.777 nan 8.270 nan 0.000 0.459 128 N N 2.833 121.427 118.700 -0.177 0.000 2.527 128 N HA 0.067 4.807 4.740 0.000 0.000 0.236 128 N C -0.325 175.184 175.510 -0.001 0.000 0.999 128 N CA -0.042 53.001 53.050 -0.012 0.000 0.935 128 N CB 0.717 39.263 38.487 0.098 0.000 1.132 128 N HN 0.402 nan 8.380 nan 0.000 0.511 129 K N 1.137 121.520 120.400 -0.029 0.000 2.387 129 K HA 0.162 4.482 4.320 0.000 0.000 0.198 129 K C 0.854 177.475 176.600 0.035 0.000 1.022 129 K CA -0.017 56.263 56.287 -0.012 0.000 1.128 129 K CB 0.446 32.909 32.500 -0.061 0.000 0.853 129 K HN 0.334 nan 8.250 nan 0.000 0.523 130 S N 1.557 117.287 115.700 0.050 0.000 2.555 130 S HA -0.092 4.378 4.470 0.000 0.000 0.230 130 S C 0.261 174.906 174.600 0.075 0.000 0.978 130 S CA 0.674 58.900 58.200 0.044 0.000 0.934 130 S CB -0.270 62.946 63.200 0.026 0.000 0.766 130 S HN 0.514 nan 8.310 nan 0.000 0.533 131 E N -1.266 119.023 120.200 0.147 0.000 2.409 131 E HA 0.517 4.867 4.350 0.000 0.000 0.280 131 E C -1.943 174.829 176.600 0.287 0.000 1.079 131 E CA -0.952 55.567 56.400 0.199 0.000 0.840 131 E CB 1.216 31.052 29.700 0.226 0.000 1.309 131 E HN -0.112 nan 8.360 nan 0.000 0.447 132 V N 1.093 121.153 119.914 0.243 0.000 2.638 132 V HA 0.498 4.618 4.120 0.000 0.000 0.306 132 V C -0.308 175.865 176.094 0.131 0.000 1.052 132 V CA -0.802 61.584 62.300 0.145 0.000 0.885 132 V CB 1.713 33.596 31.823 0.100 0.000 0.999 132 V HN 0.697 nan 8.190 nan 0.000 0.424 133 R N 2.653 123.139 120.500 -0.022 0.000 2.404 133 R HA 0.729 5.069 4.340 0.000 0.000 0.291 133 R C -0.195 175.992 176.300 -0.188 0.000 1.025 133 R CA -0.050 56.031 56.100 -0.031 0.000 0.991 133 R CB 1.510 31.628 30.300 -0.303 0.000 1.053 133 R HN 0.910 nan 8.270 nan 0.000 0.479 134 T N 0.016 114.497 114.554 -0.121 0.000 2.916 134 T HA 0.838 5.188 4.350 0.000 0.000 0.292 134 T C -0.986 173.597 174.700 -0.194 0.000 1.064 134 T CA -0.859 61.136 62.100 -0.174 0.000 1.011 134 T CB 2.009 70.796 68.868 -0.134 0.000 1.152 134 T HN 0.691 nan 8.240 nan 0.000 0.510 135 A N 1.014 123.721 122.820 -0.188 0.000 2.540 135 A HA 0.703 5.023 4.320 0.000 0.000 0.297 135 A C -1.370 176.120 177.584 -0.156 0.000 1.056 135 A CA -0.754 51.172 52.037 -0.185 0.000 0.700 135 A CB 1.680 20.573 19.000 -0.178 0.000 1.280 135 A HN 1.035 nan 8.150 nan 0.000 0.398 136 V N 2.488 122.304 119.914 -0.162 0.000 2.577 136 V HA 0.617 4.737 4.120 0.000 0.000 0.303 136 V C -0.962 175.070 176.094 -0.104 0.000 1.042 136 V CA -0.462 61.759 62.300 -0.130 0.000 0.872 136 V CB 1.552 33.275 31.823 -0.166 0.000 0.998 136 V HN 0.989 nan 8.190 nan 0.000 0.423 137 L N 3.941 125.156 121.223 -0.013 0.000 2.341 137 L HA 0.769 5.109 4.340 0.000 0.000 0.278 137 L C -0.473 176.476 176.870 0.132 0.000 1.005 137 L CA 0.132 55.005 54.840 0.054 0.000 0.818 137 L CB 1.700 43.822 42.059 0.104 0.000 1.259 137 L HN 0.819 nan 8.230 nan 0.000 0.418 138 E N 4.716 124.967 120.200 0.085 0.000 2.234 138 E HA 0.575 4.925 4.350 0.000 0.000 0.266 138 E C -1.531 175.167 176.600 0.163 0.000 0.877 138 E CA -0.571 55.886 56.400 0.096 0.000 0.758 138 E CB 1.547 31.247 29.700 0.000 0.000 1.170 138 E HN 0.710 nan 8.360 nan 0.000 0.415 139 I N 2.687 123.403 120.570 0.243 0.000 2.433 139 I HA 0.294 4.464 4.170 0.000 0.000 0.292 139 I C -0.511 175.695 176.117 0.148 0.000 1.001 139 I CA -0.698 60.732 61.300 0.217 0.000 1.119 139 I CB 2.108 40.292 38.000 0.306 0.000 1.289 139 I HN 0.346 nan 8.210 nan 0.000 0.438 140 S N 4.359 120.119 115.700 0.100 0.000 2.652 140 S HA 0.633 5.103 4.470 0.000 0.000 0.252 140 S C 0.223 174.854 174.600 0.051 0.000 1.219 140 S CA 0.305 58.544 58.200 0.064 0.000 1.151 140 S CB 0.426 63.650 63.200 0.039 0.000 1.080 140 S HN 1.133 nan 8.310 nan 0.000 0.481 141 G N 3.854 112.685 108.800 0.051 0.000 2.565 141 G HA2 -0.343 3.617 3.960 0.000 0.000 0.295 141 G HA3 -0.343 3.617 3.960 0.000 0.000 0.295 141 G C 1.072 175.993 174.900 0.033 0.000 1.165 141 G CA 0.766 45.886 45.100 0.033 0.000 0.977 141 G HN 1.710 nan 8.290 nan 0.000 0.546 142 S N 0.484 116.199 115.700 0.025 0.000 2.593 142 S HA 0.338 4.808 4.470 0.000 0.000 0.217 142 S C 0.676 175.296 174.600 0.034 0.000 0.966 142 S CA 1.293 59.506 58.200 0.022 0.000 0.914 142 S CB 0.403 63.612 63.200 0.014 0.000 0.776 142 S HN 0.816 nan 8.310 nan 0.000 0.523 143 E N 1.341 121.567 120.200 0.044 0.000 2.259 143 E HA 0.285 4.635 4.350 0.000 0.000 0.281 143 E C -0.804 175.844 176.600 0.081 0.000 1.027 143 E CA -0.311 56.126 56.400 0.061 0.000 0.838 143 E CB 0.592 30.325 29.700 0.055 0.000 1.066 143 E HN 0.414 nan 8.360 nan 0.000 0.401 144 Q N 1.764 121.615 119.800 0.086 0.000 2.353 144 Q HA 0.693 5.033 4.340 0.000 0.000 0.268 144 Q C -1.506 174.549 176.000 0.092 0.000 1.045 144 Q CA -0.929 54.926 55.803 0.087 0.000 0.811 144 Q CB 2.335 31.110 28.738 0.062 0.000 1.305 144 Q HN 0.540 nan 8.270 nan 0.000 0.447 145 A N 3.053 125.913 122.820 0.068 0.000 2.427 145 A HA 0.746 5.066 4.320 0.000 0.000 0.298 145 A C -1.235 176.314 177.584 -0.058 0.000 1.036 145 A CA -0.509 51.517 52.037 -0.019 0.000 0.701 145 A CB 0.969 19.911 19.000 -0.095 0.000 1.250 145 A HN 0.719 nan 8.150 nan 0.000 0.412 146 I N 2.167 122.716 120.570 -0.034 0.000 2.465 146 I HA 0.504 4.674 4.170 0.000 0.000 0.291 146 I C -0.891 175.169 176.117 -0.095 0.000 1.014 146 I CA -0.998 60.297 61.300 -0.008 0.000 1.093 146 I CB 2.152 40.252 38.000 0.166 0.000 1.267 146 I HN 0.320 nan 8.210 nan 0.000 0.431 147 V N 5.320 125.092 119.914 -0.236 0.000 2.444 147 V HA 0.698 4.818 4.120 0.000 0.000 0.294 147 V C 0.106 175.952 176.094 -0.413 0.000 1.022 147 V CA -0.418 61.641 62.300 -0.401 0.000 0.850 147 V CB 1.656 33.153 31.823 -0.543 0.000 0.992 147 V HN 0.848 nan 8.190 nan 0.000 0.426 148 A N 3.586 125.977 122.820 -0.715 0.000 2.311 148 A HA 1.043 5.363 4.320 0.000 0.000 0.334 148 A C 0.205 177.013 177.584 -1.293 0.000 1.139 148 A CA 0.027 51.600 52.037 -0.774 0.000 0.830 148 A CB 1.793 20.486 19.000 -0.511 0.000 1.234 148 A HN 1.269 nan 8.150 nan 0.000 0.483 149 G N -1.076 107.214 108.800 -0.850 0.000 2.608 149 G HA2 0.581 4.542 3.960 0.000 0.000 0.291 149 G HA3 0.581 4.542 3.960 0.000 0.000 0.291 149 G C -1.922 172.962 174.900 -0.027 0.000 1.425 149 G CA -0.266 44.443 45.100 -0.652 0.000 0.787 149 G HN 1.238 nan 8.290 nan 0.000 0.484 150 I N -0.190 120.481 120.570 0.169 0.000 2.769 150 I HA 0.783 4.953 4.170 0.000 0.000 0.298 150 I C -0.722 175.491 176.117 0.160 0.000 1.128 150 I CA -0.964 60.514 61.300 0.296 0.000 1.031 150 I CB 2.125 40.331 38.000 0.343 0.000 1.235 150 I HN 0.897 nan 8.210 nan 0.000 0.423 151 E N 4.526 124.808 120.200 0.137 0.000 2.430 151 E HA 0.609 4.959 4.350 0.000 0.000 0.279 151 E C 0.096 176.738 176.600 0.070 0.000 1.003 151 E CA -0.679 55.766 56.400 0.076 0.000 0.801 151 E CB 1.234 30.964 29.700 0.049 0.000 1.313 151 E HN 1.204 nan 8.360 nan 0.000 0.459 152 G N 0.426 109.243 108.800 0.029 0.000 2.162 152 G HA2 -0.268 3.692 3.960 0.000 0.000 0.260 152 G HA3 -0.268 3.692 3.960 0.000 0.000 0.260 152 G C -0.233 174.670 174.900 0.004 0.000 0.976 152 G CA 0.436 45.546 45.100 0.016 0.000 0.655 152 G HN 0.459 nan 8.290 nan 0.000 0.533 153 L N 2.808 124.027 121.223 -0.006 0.000 2.302 153 L HA 0.632 4.973 4.340 0.000 0.000 0.285 153 L C 0.491 177.300 176.870 -0.103 0.000 1.090 153 L CA -0.363 54.456 54.840 -0.035 0.000 0.866 153 L CB 0.357 42.403 42.059 -0.023 0.000 1.244 153 L HN 0.084 nan 8.230 nan 0.000 0.435 154 T N 5.091 119.584 114.554 -0.100 0.000 2.794 154 T HA 0.541 4.891 4.350 0.000 0.000 0.296 154 T C -0.048 174.548 174.700 -0.174 0.000 0.949 154 T CA -0.187 61.830 62.100 -0.138 0.000 1.101 154 T CB 0.791 69.601 68.868 -0.096 0.000 0.905 154 T HN 0.515 nan 8.240 nan 0.000 0.516 155 V N 2.316 122.060 119.914 -0.282 0.000 3.001 155 V HA 0.911 5.031 4.120 0.000 0.000 0.314 155 V C -0.867 175.100 176.094 -0.213 0.000 1.099 155 V CA -1.219 60.886 62.300 -0.324 0.000 0.989 155 V CB 2.058 33.451 31.823 -0.718 0.000 1.040 155 V HN 0.843 nan 8.190 nan 0.000 0.434 156 L N 1.401 122.635 121.223 0.017 0.000 2.513 156 L HA 0.661 5.001 4.340 0.000 0.000 0.261 156 L C -1.119 175.830 176.870 0.132 0.000 0.945 156 L CA -0.526 54.355 54.840 0.068 0.000 0.848 156 L CB 2.209 44.192 42.059 -0.128 0.000 1.334 156 L HN 0.851 nan 8.230 nan 0.000 0.407 157 K N 2.032 122.465 120.400 0.055 0.000 2.274 157 K HA 0.341 4.661 4.320 0.000 0.000 0.262 157 K C 0.541 177.059 176.600 -0.137 0.000 0.961 157 K CA -0.203 56.038 56.287 -0.076 0.000 0.833 157 K CB 1.934 34.297 32.500 -0.229 0.000 1.102 157 K HN 0.719 nan 8.250 nan 0.000 0.436 158 S N 0.428 116.058 115.700 -0.116 0.000 2.527 158 S HA -0.012 4.458 4.470 0.000 0.000 0.222 158 S C 0.865 175.419 174.600 -0.077 0.000 0.985 158 S CA 0.257 58.376 58.200 -0.136 0.000 0.921 158 S CB 0.209 63.361 63.200 -0.079 0.000 0.772 158 S HN 0.620 nan 8.310 nan 0.000 0.529 159 T N -1.051 113.467 114.554 -0.060 0.000 2.661 159 T HA 0.515 4.865 4.350 0.000 0.000 0.305 159 T C -0.022 174.651 174.700 -0.045 0.000 1.441 159 T CA 0.298 62.386 62.100 -0.019 0.000 0.999 159 T CB 0.859 69.744 68.868 0.028 0.000 1.650 159 T HN 1.070 nan 8.240 nan 0.000 0.489 160 G N 1.025 109.823 108.800 -0.003 0.000 2.182 160 G HA2 -0.039 3.921 3.960 0.000 0.000 0.248 160 G HA3 -0.039 3.921 3.960 0.000 0.000 0.248 160 G C -0.021 174.717 174.900 -0.269 0.000 1.042 160 G CA 0.764 45.849 45.100 -0.026 0.000 0.775 160 G HN 1.181 nan 8.290 nan 0.000 0.501 161 S N -0.753 114.824 115.700 -0.205 0.000 2.575 161 S HA 0.704 5.174 4.470 0.000 0.000 0.278 161 S C -0.504 174.044 174.600 -0.088 0.000 1.139 161 S CA -0.273 57.799 58.200 -0.214 0.000 0.954 161 S CB 1.613 64.722 63.200 -0.152 0.000 1.054 161 S HN 0.428 nan 8.310 nan 0.000 0.483 162 E N 1.975 122.133 120.200 -0.070 0.000 2.392 162 E HA 0.619 4.969 4.350 0.000 0.000 0.269 162 E C -1.849 174.842 176.600 0.152 0.000 0.924 162 E CA -0.836 55.613 56.400 0.082 0.000 0.784 162 E CB 2.089 31.863 29.700 0.124 0.000 1.292 162 E HN 0.434 nan 8.360 nan 0.000 0.447 163 F N 2.364 122.315 119.950 0.002 0.000 3.287 163 F HA 0.266 4.793 4.527 0.000 0.000 0.379 163 F C -1.691 174.252 175.800 0.238 0.000 1.268 163 F CA -0.224 57.786 58.000 0.017 0.000 1.220 163 F CB 0.575 39.603 39.000 0.047 0.000 1.687 163 F HN 0.620 nan 8.300 nan 0.000 0.648 164 H N 1.472 120.464 119.070 -0.130 0.000 2.990 164 H HA 0.757 5.313 4.556 0.000 0.000 0.343 164 H C 0.507 175.658 175.328 -0.294 0.000 1.270 164 H CA -1.262 54.667 56.048 -0.198 0.000 1.118 164 H CB 1.536 31.236 29.762 -0.103 0.000 1.861 164 H HN 0.731 nan 8.280 nan 0.000 0.544 165 G N -0.508 108.140 108.800 -0.252 0.000 2.176 165 G HA2 -0.262 3.698 3.960 0.000 0.000 0.253 165 G HA3 -0.262 3.698 3.960 0.000 0.000 0.253 165 G C 0.016 174.771 174.900 -0.242 0.000 0.979 165 G CA 0.125 45.109 45.100 -0.193 0.000 0.641 165 G HN 0.844 nan 8.290 nan 0.000 0.530 166 F N 1.348 121.149 119.950 -0.249 0.000 2.410 166 F HA 0.704 5.231 4.527 0.000 0.000 0.334 166 F C -0.728 175.028 175.800 -0.073 0.000 1.134 166 F CA -2.818 55.076 58.000 -0.177 0.000 1.227 166 F CB -0.526 38.327 39.000 -0.244 0.000 1.194 166 F HN 0.047 nan 8.300 nan 0.000 0.571 167 P HA 0.230 nan 4.420 nan 0.000 0.270 167 P C -1.255 176.129 177.300 0.139 0.000 1.223 167 P CA -0.441 62.706 63.100 0.077 0.000 0.785 167 P CB 0.806 32.561 31.700 0.091 0.000 0.923 168 R N 1.549 122.085 120.500 0.060 0.000 2.451 168 R HA 0.354 4.695 4.340 0.000 0.000 0.307 168 R C -0.260 176.073 176.300 0.055 0.000 0.965 168 R CA -0.679 55.470 56.100 0.083 0.000 0.865 168 R CB 1.376 31.686 30.300 0.017 0.000 1.174 168 R HN 0.554 nan 8.270 nan 0.000 0.455 169 D N 1.145 121.590 120.400 0.075 0.000 2.592 169 D HA 0.094 4.734 4.640 0.000 0.000 0.259 169 D C 0.677 176.953 176.300 -0.040 0.000 1.144 169 D CA -0.984 53.032 54.000 0.026 0.000 1.080 169 D CB 0.682 41.528 40.800 0.077 0.000 1.225 169 D HN 0.360 nan 8.370 nan 0.000 0.619 170 K N -1.082 119.207 120.400 -0.185 0.000 2.360 170 K HA -0.166 4.154 4.320 0.000 0.000 0.201 170 K C 0.584 176.960 176.600 -0.372 0.000 1.046 170 K CA 1.179 57.270 56.287 -0.325 0.000 0.945 170 K CB -0.508 31.696 32.500 -0.493 0.000 0.750 170 K HN 0.335 nan 8.250 nan 0.000 0.464 171 Y N 1.690 122.013 120.300 0.039 0.000 2.457 171 Y HA 0.175 4.725 4.550 0.000 0.000 0.263 171 Y C 0.209 176.142 175.900 0.054 0.000 1.164 171 Y CA -0.247 57.877 58.100 0.039 0.000 1.274 171 Y CB 0.379 38.859 38.460 0.033 0.000 1.097 171 Y HN -0.105 nan 8.280 nan 0.000 0.523 172 T N 0.356 115.006 114.554 0.160 0.000 2.771 172 T HA 0.248 4.598 4.350 0.000 0.000 0.291 172 T C 1.140 175.924 174.700 0.140 0.000 0.954 172 T CA 0.233 62.436 62.100 0.171 0.000 1.045 172 T CB 1.151 70.142 68.868 0.206 0.000 0.917 172 T HN 0.409 nan 8.240 nan 0.000 0.484 173 T N 0.440 115.081 114.554 0.145 0.000 2.966 173 T HA 0.206 4.556 4.350 0.000 0.000 0.254 173 T C 0.577 175.366 174.700 0.149 0.000 0.961 173 T CA -0.484 61.686 62.100 0.118 0.000 0.915 173 T CB -0.134 68.783 68.868 0.083 0.000 1.186 173 T HN 0.315 nan 8.240 nan 0.000 0.505 174 L N 3.627 124.962 121.223 0.186 0.000 2.578 174 L HA 0.254 4.594 4.340 0.000 0.000 0.279 174 L C -0.100 176.974 176.870 0.339 0.000 1.227 174 L CA 0.397 55.370 54.840 0.221 0.000 0.900 174 L CB 0.162 42.304 42.059 0.138 0.000 1.144 174 L HN 0.202 nan 8.230 nan 0.000 0.496 175 Q N 4.265 124.230 119.800 0.275 0.000 2.259 175 Q HA 0.255 4.595 4.340 0.000 0.000 0.249 175 Q C -0.358 175.845 176.000 0.338 0.000 0.914 175 Q CA -0.287 55.666 55.803 0.249 0.000 0.904 175 Q CB 1.046 29.881 28.738 0.161 0.000 1.213 175 Q HN 0.641 nan 8.270 nan 0.000 0.428 176 E N 0.619 120.968 120.200 0.249 0.000 2.404 176 E HA 0.226 4.576 4.350 0.000 0.000 0.261 176 E C -0.282 176.458 176.600 0.232 0.000 1.074 176 E CA 0.259 56.807 56.400 0.246 0.000 0.917 176 E CB 0.797 30.506 29.700 0.015 0.000 0.965 176 E HN 0.380 nan 8.360 nan 0.000 0.433 177 T N -0.481 114.247 114.554 0.290 0.000 2.889 177 T HA 0.243 4.593 4.350 0.000 0.000 0.315 177 T C -0.020 174.856 174.700 0.294 0.000 1.291 177 T CA -0.492 61.755 62.100 0.245 0.000 1.028 177 T CB 1.401 70.413 68.868 0.240 0.000 1.235 177 T HN 0.532 nan 8.240 nan 0.000 0.491 178 T N -0.432 114.253 114.554 0.218 0.000 3.084 178 T HA 0.379 4.729 4.350 0.000 0.000 0.270 178 T C -0.217 174.587 174.700 0.174 0.000 1.008 178 T CA -0.243 61.994 62.100 0.227 0.000 0.900 178 T CB 0.081 69.040 68.868 0.153 0.000 1.084 178 T HN 0.480 nan 8.240 nan 0.000 0.538 179 D N 1.379 121.872 120.400 0.156 0.000 2.354 179 D HA 0.279 4.919 4.640 0.000 0.000 0.230 179 D C -0.659 175.724 176.300 0.138 0.000 1.361 179 D CA -0.400 53.677 54.000 0.128 0.000 0.992 179 D CB 1.549 42.423 40.800 0.124 0.000 1.409 179 D HN 0.640 nan 8.370 nan 0.000 0.573 180 R N 2.133 122.691 120.500 0.098 0.000 2.781 180 R HA 0.644 4.984 4.340 0.000 0.000 0.269 180 R C -0.715 175.575 176.300 -0.017 0.000 1.025 180 R CA -0.929 55.229 56.100 0.097 0.000 0.914 180 R CB 1.018 31.384 30.300 0.109 0.000 1.236 180 R HN 0.122 nan 8.270 nan 0.000 0.465 181 I N 1.458 121.964 120.570 -0.105 0.000 2.519 181 I HA 0.193 4.363 4.170 0.000 0.000 0.287 181 I C -0.652 175.345 176.117 -0.200 0.000 1.047 181 I CA -0.923 60.216 61.300 -0.268 0.000 1.381 181 I CB 1.496 39.145 38.000 -0.585 0.000 1.417 181 I HN 0.413 nan 8.210 nan 0.000 0.540 182 L N 7.263 128.378 121.223 -0.180 0.000 2.345 182 L HA 0.690 5.030 4.340 0.000 0.000 0.274 182 L C -0.559 176.303 176.870 -0.013 0.000 0.999 182 L CA -0.085 54.699 54.840 -0.093 0.000 0.849 182 L CB 1.019 43.022 42.059 -0.093 0.000 1.220 182 L HN 0.622 nan 8.230 nan 0.000 0.422 183 A N 3.093 125.861 122.820 -0.087 0.000 2.371 183 A HA 0.902 5.222 4.320 0.000 0.000 0.311 183 A C -0.499 177.026 177.584 -0.099 0.000 1.068 183 A CA -0.297 51.678 52.037 -0.103 0.000 0.744 183 A CB 1.811 20.662 19.000 -0.248 0.000 1.239 183 A HN 0.634 nan 8.150 nan 0.000 0.435 184 T N 0.054 114.513 114.554 -0.159 0.000 2.739 184 T HA 0.498 4.848 4.350 0.000 0.000 0.303 184 T C -2.139 172.429 174.700 -0.220 0.000 1.389 184 T CA -0.553 61.440 62.100 -0.179 0.000 1.001 184 T CB 1.515 70.293 68.868 -0.150 0.000 1.436 184 T HN 0.545 nan 8.240 nan 0.000 0.500 185 D N 2.056 122.348 120.400 -0.180 0.000 2.414 185 D HA 0.396 5.036 4.640 0.000 0.000 0.232 185 D C -0.232 175.986 176.300 -0.137 0.000 1.070 185 D CA -0.139 53.767 54.000 -0.156 0.000 0.839 185 D CB 1.791 42.514 40.800 -0.129 0.000 1.079 185 D HN 0.324 nan 8.370 nan 0.000 0.521 186 V N 2.214 122.037 119.914 -0.152 0.000 2.421 186 V HA 0.093 4.213 4.120 0.000 0.000 0.271 186 V C 0.723 176.799 176.094 -0.030 0.000 1.031 186 V CA 0.316 62.551 62.300 -0.108 0.000 1.032 186 V CB 0.696 32.441 31.823 -0.130 0.000 1.009 186 V HN 0.426 nan 8.190 nan 0.000 0.477 187 S N 4.560 120.255 115.700 -0.008 0.000 2.640 187 S HA 0.814 5.284 4.470 0.000 0.000 0.320 187 S C -0.322 174.314 174.600 0.059 0.000 1.097 187 S CA -0.023 58.194 58.200 0.029 0.000 1.092 187 S CB 0.897 64.105 63.200 0.012 0.000 0.988 187 S HN 1.071 nan 8.310 nan 0.000 0.470 188 A N 4.879 127.771 122.820 0.120 0.000 2.475 188 A HA 0.906 5.226 4.320 0.000 0.000 0.301 188 A C -0.815 176.898 177.584 0.215 0.000 1.059 188 A CA -0.877 51.274 52.037 0.190 0.000 0.710 188 A CB 1.490 20.644 19.000 0.257 0.000 1.288 188 A HN 0.773 nan 8.150 nan 0.000 0.408 189 R N 0.229 120.865 120.500 0.225 0.000 2.564 189 R HA 0.548 4.888 4.340 0.000 0.000 0.284 189 R C -1.888 174.606 176.300 0.323 0.000 1.031 189 R CA -0.316 55.842 56.100 0.097 0.000 0.904 189 R CB 1.903 32.312 30.300 0.182 0.000 1.199 189 R HN 0.842 nan 8.270 nan 0.000 0.443 190 W N 1.362 122.711 121.300 0.082 0.000 2.785 190 W HA 0.584 5.244 4.660 -0.000 0.000 0.333 190 W C -0.808 175.623 176.519 -0.146 0.000 1.062 190 W CA -1.266 56.083 57.345 0.007 0.000 1.233 190 W CB 0.886 30.269 29.460 -0.128 0.000 1.413 190 W HN 0.270 nan 8.180 nan 0.000 0.489 191 R N 3.024 123.599 120.500 0.125 0.000 2.229 191 R HA 0.339 4.679 4.340 0.000 0.000 0.328 191 R C -1.099 175.191 176.300 -0.015 0.000 1.009 191 R CA -0.634 55.423 56.100 -0.071 0.000 0.864 191 R CB 0.508 30.805 30.300 -0.005 0.000 1.085 191 R HN 0.656 nan 8.270 nan 0.000 0.453 192 Y N 2.441 122.813 120.300 0.120 0.000 2.304 192 Y HA 0.048 4.598 4.550 0.000 0.000 0.327 192 Y C 1.359 177.311 175.900 0.088 0.000 1.209 192 Y CA -0.267 57.924 58.100 0.152 0.000 1.299 192 Y CB 1.044 39.621 38.460 0.196 0.000 1.249 192 Y HN 0.647 nan 8.280 nan 0.000 0.519 193 N N -0.506 118.358 118.700 0.274 0.000 2.235 193 N HA 0.071 4.811 4.740 0.000 0.000 0.209 193 N C -0.142 175.451 175.510 0.139 0.000 1.122 193 N CA 0.113 53.266 53.050 0.171 0.000 0.845 193 N CB 0.739 39.313 38.487 0.146 0.000 1.004 193 N HN 0.538 nan 8.380 nan 0.000 0.499 194 T N -0.806 113.836 114.554 0.147 0.000 2.786 194 T HA 0.169 4.519 4.350 0.000 0.000 0.316 194 T C 0.393 175.131 174.700 0.064 0.000 1.503 194 T CA -0.568 61.581 62.100 0.081 0.000 1.019 194 T CB 1.530 70.418 68.868 0.035 0.000 1.415 194 T HN -0.047 nan 8.240 nan 0.000 0.496 195 V N -0.076 119.870 119.914 0.052 0.000 3.471 195 V HA 0.484 4.604 4.120 0.000 0.000 0.258 195 V C 0.760 176.827 176.094 -0.045 0.000 1.192 195 V CA 0.559 62.918 62.300 0.098 0.000 1.116 195 V CB -0.486 31.411 31.823 0.124 0.000 0.792 195 V HN 0.826 nan 8.190 nan 0.000 0.459 196 E N 1.585 121.730 120.200 -0.092 0.000 1.842 196 E HA 0.420 4.770 4.350 0.000 0.000 0.278 196 E C -0.930 175.498 176.600 -0.287 0.000 1.171 196 E CA -0.087 56.227 56.400 -0.143 0.000 1.127 196 E CB 0.651 30.305 29.700 -0.075 0.000 1.100 196 E HN 0.480 nan 8.360 nan 0.000 0.456 197 V N 1.618 121.181 119.914 -0.585 0.000 2.841 197 V HA 0.077 4.197 4.120 0.000 0.000 0.310 197 V C -0.177 175.397 176.094 -0.866 0.000 1.090 197 V CA -1.028 60.782 62.300 -0.816 0.000 0.930 197 V CB 2.310 33.343 31.823 -1.316 0.000 1.014 197 V HN 0.397 nan 8.190 nan 0.000 0.425 198 D N 2.858 122.983 120.400 -0.458 0.000 2.517 198 D HA 0.175 4.815 4.640 0.000 0.000 0.220 198 D C 0.876 177.074 176.300 -0.170 0.000 1.158 198 D CA -0.115 53.751 54.000 -0.225 0.000 0.992 198 D CB 0.201 40.953 40.800 -0.080 0.000 1.058 198 D HN 0.359 nan 8.370 nan 0.000 0.516 199 F N 1.161 121.102 119.950 -0.014 0.000 2.087 199 F HA -0.223 4.304 4.527 -0.000 0.000 0.299 199 F C 2.125 178.028 175.800 0.173 0.000 1.100 199 F CA 1.118 59.148 58.000 0.050 0.000 1.226 199 F CB -0.236 38.785 39.000 0.034 0.000 0.983 199 F HN 0.284 nan 8.300 nan 0.000 0.479 200 D N -0.152 120.436 120.400 0.314 0.000 2.144 200 D HA -0.093 4.547 4.640 0.000 0.000 0.200 200 D C 2.359 178.816 176.300 0.262 0.000 0.978 200 D CA 1.394 55.561 54.000 0.277 0.000 0.833 200 D CB -0.601 40.318 40.800 0.199 0.000 0.961 200 D HN 0.262 nan 8.370 nan 0.000 0.470 201 A N 0.664 123.590 122.820 0.177 0.000 1.898 201 A HA -0.106 4.214 4.320 0.000 0.000 0.216 201 A C 2.523 180.194 177.584 0.144 0.000 1.181 201 A CA 1.057 53.177 52.037 0.137 0.000 0.620 201 A CB -0.684 18.368 19.000 0.087 0.000 0.819 201 A HN 0.131 nan 8.150 nan 0.000 0.442 202 V N -1.291 118.706 119.914 0.138 0.000 2.343 202 V HA -0.278 3.842 4.120 0.000 0.000 0.247 202 V C 2.350 178.492 176.094 0.081 0.000 1.051 202 V CA 2.049 64.370 62.300 0.036 0.000 1.036 202 V CB -1.085 30.773 31.823 0.059 0.000 0.654 202 V HN 0.719 nan 8.190 nan 0.000 0.451 203 Y N 1.584 122.023 120.300 0.232 0.000 2.128 203 Y HA -0.270 4.280 4.550 0.000 0.000 0.284 203 Y C 2.400 178.383 175.900 0.138 0.000 1.154 203 Y CA 1.854 60.147 58.100 0.322 0.000 1.149 203 Y CB -0.512 38.190 38.460 0.405 0.000 0.976 203 Y HN 0.148 nan 8.280 nan 0.000 0.505 204 A N -0.916 122.026 122.820 0.202 0.000 1.902 204 A HA -0.210 4.110 4.320 0.000 0.000 0.217 204 A C 2.483 180.032 177.584 -0.059 0.000 1.181 204 A CA 1.965 54.034 52.037 0.053 0.000 0.623 204 A CB -1.405 17.667 19.000 0.119 0.000 0.818 204 A HN 0.541 nan 8.150 nan 0.000 0.443 205 S N -0.658 115.030 115.700 -0.020 0.000 2.345 205 S HA -0.127 4.343 4.470 0.000 0.000 0.220 205 S C 1.938 176.481 174.600 -0.095 0.000 1.031 205 S CA 1.637 59.840 58.200 0.005 0.000 0.996 205 S CB -0.555 62.757 63.200 0.187 0.000 0.882 205 S HN 0.298 nan 8.310 nan 0.000 0.445 206 V N 2.733 122.474 119.914 -0.288 0.000 2.287 206 V HA -0.189 3.931 4.120 0.000 0.000 0.248 206 V C 2.720 178.575 176.094 -0.398 0.000 1.053 206 V CA 2.362 64.365 62.300 -0.494 0.000 1.027 206 V CB -0.887 30.265 31.823 -1.119 0.000 0.646 206 V HN 0.528 nan 8.190 nan 0.000 0.447 207 R N 0.313 120.564 120.500 -0.414 0.000 2.096 207 R HA -0.179 4.161 4.340 0.000 0.000 0.240 207 R C 2.328 178.521 176.300 -0.179 0.000 1.139 207 R CA 2.107 58.020 56.100 -0.312 0.000 0.952 207 R CB -0.844 29.229 30.300 -0.379 0.000 0.854 207 R HN 0.533 nan 8.270 nan 0.000 0.436 208 G N 0.792 109.506 108.800 -0.143 0.000 2.422 208 G HA2 -0.207 3.753 3.960 0.000 0.000 0.218 208 G HA3 -0.207 3.753 3.960 0.000 0.000 0.218 208 G C 1.487 176.347 174.900 -0.067 0.000 1.146 208 G CA 0.642 45.693 45.100 -0.081 0.000 0.769 208 G HN 0.259 nan 8.290 nan 0.000 0.547 209 L N -0.130 121.041 121.223 -0.085 0.000 2.093 209 L HA 0.034 4.374 4.340 0.000 0.000 0.208 209 L C 2.861 179.693 176.870 -0.064 0.000 1.085 209 L CA 0.499 55.296 54.840 -0.071 0.000 0.755 209 L CB -0.310 41.701 42.059 -0.081 0.000 0.904 209 L HN 0.181 nan 8.230 nan 0.000 0.435 210 L N -1.215 119.953 121.223 -0.091 0.000 2.056 210 L HA -0.218 4.122 4.340 0.000 0.000 0.207 210 L C 2.488 179.362 176.870 0.006 0.000 1.078 210 L CA 0.649 55.456 54.840 -0.055 0.000 0.749 210 L CB -0.437 41.571 42.059 -0.086 0.000 0.901 210 L HN 0.216 nan 8.230 nan 0.000 0.433 211 L N 0.242 121.457 121.223 -0.013 0.000 2.017 211 L HA -0.207 4.133 4.340 0.000 0.000 0.208 211 L C 2.582 179.502 176.870 0.084 0.000 1.073 211 L CA 1.709 56.568 54.840 0.032 0.000 0.745 211 L CB -0.881 41.172 42.059 -0.009 0.000 0.894 211 L HN 0.212 nan 8.230 nan 0.000 0.432 212 K N -0.672 119.747 120.400 0.032 0.000 2.026 212 K HA -0.171 4.149 4.320 0.000 0.000 0.208 212 K C 2.001 178.619 176.600 0.031 0.000 1.048 212 K CA 1.473 57.774 56.287 0.024 0.000 0.929 212 K CB -0.109 32.389 32.500 -0.004 0.000 0.713 212 K HN 0.267 nan 8.250 nan 0.000 0.439 213 A N 0.459 123.298 122.820 0.030 0.000 1.972 213 A HA -0.137 4.183 4.320 0.000 0.000 0.219 213 A C 1.953 179.568 177.584 0.051 0.000 1.169 213 A CA 1.190 53.242 52.037 0.025 0.000 0.635 213 A CB -0.698 18.308 19.000 0.009 0.000 0.810 213 A HN 0.553 nan 8.150 nan 0.000 0.446 214 F N 0.804 120.730 119.950 -0.040 0.000 2.163 214 F HA 0.065 4.592 4.527 0.000 0.000 0.297 214 F C 2.423 178.200 175.800 -0.038 0.000 1.094 214 F CA 1.166 59.142 58.000 -0.041 0.000 1.290 214 F CB -0.380 38.590 39.000 -0.049 0.000 1.017 214 F HN 0.225 nan 8.300 nan 0.000 0.483 215 A N 0.187 123.004 122.820 -0.006 0.000 1.897 215 A HA -0.126 4.194 4.320 0.000 0.000 0.215 215 A C 2.013 179.522 177.584 -0.124 0.000 1.181 215 A CA 1.670 53.650 52.037 -0.094 0.000 0.620 215 A CB -0.750 18.279 19.000 0.049 0.000 0.821 215 A HN 0.562 nan 8.150 nan 0.000 0.443 216 E N -0.368 119.793 120.200 -0.065 0.000 2.478 216 E HA 0.029 4.380 4.350 0.000 0.000 0.194 216 E C -0.278 176.298 176.600 -0.040 0.000 1.045 216 E CA 0.152 56.527 56.400 -0.043 0.000 0.868 216 E CB 0.030 29.720 29.700 -0.017 0.000 0.885 216 E HN 0.364 nan 8.360 nan 0.000 0.505 217 T N 1.048 115.557 114.554 -0.075 0.000 2.794 217 T HA 0.050 4.400 4.350 0.000 0.000 0.296 217 T C -0.425 174.242 174.700 -0.054 0.000 0.949 217 T CA -0.276 61.798 62.100 -0.044 0.000 1.101 217 T CB 0.441 69.279 68.868 -0.050 0.000 0.905 217 T HN 0.112 nan 8.240 nan 0.000 0.516 218 H N 2.775 121.808 119.070 -0.062 0.000 3.089 218 H HA 0.300 4.856 4.556 0.000 0.000 0.262 218 H C 0.450 175.751 175.328 -0.045 0.000 1.160 218 H CA 0.030 56.046 56.048 -0.054 0.000 1.482 218 H CB 0.015 29.764 29.762 -0.021 0.000 1.511 218 H HN 0.481 nan 8.280 nan 0.000 0.483 219 S N 4.771 120.254 115.700 -0.361 0.000 2.510 219 S HA 0.106 4.576 4.470 0.000 0.000 0.279 219 S C 1.060 175.520 174.600 -0.233 0.000 1.284 219 S CA -0.596 57.457 58.200 -0.245 0.000 1.059 219 S CB 0.109 63.172 63.200 -0.228 0.000 0.901 219 S HN 0.804 nan 8.310 nan 0.000 0.491 220 L N 3.892 125.063 121.223 -0.088 0.000 2.693 220 L HA 0.506 4.846 4.340 0.000 0.000 0.235 220 L C 0.544 177.444 176.870 0.050 0.000 1.127 220 L CA -0.035 54.777 54.840 -0.046 0.000 0.914 220 L CB 0.084 42.135 42.059 -0.013 0.000 1.193 220 L HN 0.757 nan 8.230 nan 0.000 0.502 221 A N -0.768 122.077 122.820 0.042 0.000 2.571 221 A HA 0.251 4.571 4.320 0.000 0.000 0.296 221 A C -0.045 177.534 177.584 -0.009 0.000 1.005 221 A CA -0.615 51.468 52.037 0.076 0.000 0.682 221 A CB 0.475 19.567 19.000 0.153 0.000 1.292 221 A HN -0.045 nan 8.150 nan 0.000 0.420 222 L N 0.282 121.466 121.223 -0.065 0.000 2.131 222 L HA -0.214 4.126 4.340 0.000 0.000 0.210 222 L C 2.451 179.326 176.870 0.009 0.000 1.092 222 L CA 2.075 56.892 54.840 -0.037 0.000 0.759 222 L CB -0.145 41.869 42.059 -0.074 0.000 0.903 222 L HN 1.038 nan 8.230 nan 0.000 0.435 223 Q N -0.701 119.106 119.800 0.012 0.000 2.096 223 Q HA -0.292 4.048 4.340 0.000 0.000 0.204 223 Q C 2.069 178.113 176.000 0.073 0.000 0.982 223 Q CA 1.827 57.653 55.803 0.039 0.000 0.850 223 Q CB -0.216 28.542 28.738 0.034 0.000 0.901 223 Q HN 0.497 nan 8.270 nan 0.000 0.422 224 Q N -0.404 119.433 119.800 0.062 0.000 2.046 224 Q HA -0.151 4.189 4.340 0.000 0.000 0.200 224 Q C 1.691 177.760 176.000 0.114 0.000 0.975 224 Q CA 1.695 57.549 55.803 0.086 0.000 0.836 224 Q CB 0.039 28.807 28.738 0.050 0.000 0.896 224 Q HN 0.385 nan 8.270 nan 0.000 0.428 225 T N 1.374 115.965 114.554 0.062 0.000 2.684 225 T HA -0.213 4.137 4.350 0.000 0.000 0.267 225 T C 1.711 176.467 174.700 0.094 0.000 1.036 225 T CA 1.664 63.797 62.100 0.054 0.000 1.148 225 T CB -0.242 68.643 68.868 0.029 0.000 0.863 225 T HN 0.369 nan 8.240 nan 0.000 0.436 226 M N -0.140 119.520 119.600 0.100 0.000 2.117 226 M HA -0.145 4.335 4.480 0.000 0.000 0.262 226 M C 2.135 178.491 176.300 0.094 0.000 1.065 226 M CA 1.656 57.009 55.300 0.089 0.000 1.114 226 M CB -0.263 32.381 32.600 0.074 0.000 1.361 226 M HN 0.332 nan 8.290 nan 0.000 0.408 227 Y N 1.286 121.593 120.300 0.011 0.000 2.181 227 Y HA -0.241 4.309 4.550 0.000 0.000 0.288 227 Y C 2.125 178.030 175.900 0.008 0.000 1.146 227 Y CA 1.963 60.068 58.100 0.007 0.000 1.164 227 Y CB -0.194 38.270 38.460 0.008 0.000 0.982 227 Y HN 0.286 nan 8.280 nan 0.000 0.515 228 E N -0.035 120.180 120.200 0.025 0.000 2.150 228 E HA -0.198 4.152 4.350 0.000 0.000 0.193 228 E C 2.228 178.772 176.600 -0.094 0.000 0.985 228 E CA 1.499 57.864 56.400 -0.060 0.000 0.814 228 E CB -0.420 29.302 29.700 0.036 0.000 0.752 228 E HN 0.619 nan 8.360 nan 0.000 0.466 229 M N -0.127 119.447 119.600 -0.043 0.000 2.086 229 M HA -0.078 4.402 4.480 0.000 0.000 0.261 229 M C 2.349 178.593 176.300 -0.092 0.000 1.067 229 M CA 1.851 57.127 55.300 -0.039 0.000 1.116 229 M CB -0.495 32.112 32.600 0.012 0.000 1.348 229 M HN 0.136 nan 8.290 nan 0.000 0.407 230 G N -0.400 108.329 108.800 -0.117 0.000 2.408 230 G HA2 -0.198 3.762 3.960 0.000 0.000 0.217 230 G HA3 -0.198 3.762 3.960 0.000 0.000 0.217 230 G C 1.591 176.376 174.900 -0.193 0.000 1.150 230 G CA 0.598 45.617 45.100 -0.135 0.000 0.776 230 G HN 0.360 nan 8.290 nan 0.000 0.542 231 R N 0.449 120.757 120.500 -0.321 0.000 2.081 231 R HA 0.018 4.359 4.340 0.000 0.000 0.235 231 R C 2.855 179.050 176.300 -0.174 0.000 1.131 231 R CA 1.392 57.302 56.100 -0.317 0.000 0.960 231 R CB -0.334 29.679 30.300 -0.478 0.000 0.856 231 R HN 0.283 nan 8.270 nan 0.000 0.436 232 A N 0.135 122.868 122.820 -0.145 0.000 1.933 232 A HA -0.112 4.208 4.320 0.000 0.000 0.218 232 A C 2.223 179.753 177.584 -0.091 0.000 1.175 232 A CA 1.588 53.564 52.037 -0.102 0.000 0.628 232 A CB -0.477 18.473 19.000 -0.083 0.000 0.814 232 A HN 0.226 nan 8.150 nan 0.000 0.444 233 V N 0.593 120.449 119.914 -0.095 0.000 2.270 233 V HA -0.230 3.890 4.120 0.000 0.000 0.245 233 V C 2.455 178.540 176.094 -0.015 0.000 1.043 233 V CA 1.779 64.039 62.300 -0.067 0.000 1.014 233 V CB -0.637 31.089 31.823 -0.161 0.000 0.645 233 V HN 0.514 nan 8.190 nan 0.000 0.447 234 I N 0.201 120.746 120.570 -0.042 0.000 2.179 234 I HA -0.218 3.952 4.170 0.000 0.000 0.242 234 I C 2.507 178.613 176.117 -0.019 0.000 1.088 234 I CA 1.656 62.949 61.300 -0.011 0.000 1.357 234 I CB -1.358 36.629 38.000 -0.022 0.000 1.051 234 I HN 0.468 nan 8.210 nan 0.000 0.409 235 E N 0.195 120.364 120.200 -0.052 0.000 2.204 235 E HA -0.157 4.193 4.350 0.000 0.000 0.195 235 E C 1.984 178.532 176.600 -0.087 0.000 0.990 235 E CA 1.613 57.979 56.400 -0.057 0.000 0.821 235 E CB -0.035 29.626 29.700 -0.064 0.000 0.750 235 E HN 0.486 nan 8.360 nan 0.000 0.477 236 T N -0.753 113.724 114.554 -0.129 0.000 3.009 236 T HA -0.008 4.342 4.350 0.000 0.000 0.258 236 T C 0.052 174.486 174.700 -0.442 0.000 1.063 236 T CA 0.661 62.590 62.100 -0.285 0.000 1.139 236 T CB 0.019 68.667 68.868 -0.367 0.000 0.890 236 T HN 0.137 nan 8.240 nan 0.000 0.471 237 H N 0.556 119.602 119.070 -0.041 0.000 2.638 237 H HA 0.303 4.859 4.556 0.000 0.000 0.317 237 H C -2.009 173.333 175.328 0.023 0.000 1.006 237 H CA -2.025 54.018 56.048 -0.008 0.000 1.222 237 H CB 1.685 31.443 29.762 -0.006 0.000 1.419 237 H HN -0.047 nan 8.280 nan 0.000 0.489 238 P HA -0.181 nan 4.420 nan 0.000 0.220 238 P C 1.184 178.560 177.300 0.126 0.000 1.148 238 P CA 0.940 64.093 63.100 0.087 0.000 0.803 238 P CB 0.457 32.188 31.700 0.051 0.000 0.782 239 E N -0.357 119.946 120.200 0.172 0.000 2.502 239 E HA -0.012 4.338 4.350 0.000 0.000 0.194 239 E C 0.385 177.178 176.600 0.321 0.000 1.062 239 E CA 0.292 56.817 56.400 0.209 0.000 0.867 239 E CB -0.381 29.417 29.700 0.163 0.000 0.888 239 E HN 0.309 nan 8.360 nan 0.000 0.510 240 I N 1.787 122.515 120.570 0.262 0.000 2.354 240 I HA 0.126 4.296 4.170 0.000 0.000 0.292 240 I C 0.236 176.450 176.117 0.161 0.000 0.989 240 I CA -0.546 60.885 61.300 0.219 0.000 1.188 240 I CB 1.567 39.652 38.000 0.141 0.000 1.342 240 I HN -0.258 nan 8.210 nan 0.000 0.457 241 D N 4.046 124.543 120.400 0.161 0.000 2.355 241 D HA 0.045 4.685 4.640 0.000 0.000 0.206 241 D C 0.096 176.481 176.300 0.142 0.000 1.010 241 D CA 0.824 54.909 54.000 0.142 0.000 0.875 241 D CB 0.609 41.498 40.800 0.149 0.000 0.966 241 D HN 0.728 nan 8.370 nan 0.000 0.512 242 E N -0.652 119.651 120.200 0.171 0.000 2.401 242 E HA 0.431 4.781 4.350 0.000 0.000 0.280 242 E C -1.329 175.391 176.600 0.201 0.000 1.039 242 E CA -0.855 55.641 56.400 0.161 0.000 0.814 242 E CB 1.678 31.485 29.700 0.179 0.000 1.275 242 E HN -0.058 nan 8.360 nan 0.000 0.448 243 I N 0.797 121.439 120.570 0.119 0.000 2.569 243 I HA 0.449 4.619 4.170 0.000 0.000 0.290 243 I C -1.662 174.464 176.117 0.014 0.000 1.088 243 I CA -0.635 60.754 61.300 0.149 0.000 1.047 243 I CB 1.531 39.606 38.000 0.126 0.000 1.237 243 I HN 0.514 nan 8.210 nan 0.000 0.421 244 K N 7.897 128.275 120.400 -0.036 0.000 2.207 244 K HA 0.720 5.040 4.320 0.000 0.000 0.255 244 K C -1.222 175.359 176.600 -0.031 0.000 0.941 244 K CA -0.768 55.426 56.287 -0.155 0.000 0.825 244 K CB 2.380 34.614 32.500 -0.444 0.000 1.119 244 K HN 0.560 nan 8.250 nan 0.000 0.430 245 M N 0.713 120.292 119.600 -0.034 0.000 2.501 245 M HA 0.247 4.727 4.480 0.000 0.000 0.293 245 M C -0.921 175.372 176.300 -0.012 0.000 1.192 245 M CA -0.709 54.593 55.300 0.002 0.000 0.886 245 M CB 2.553 35.162 32.600 0.016 0.000 1.710 245 M HN 0.451 nan 8.290 nan 0.000 0.457 246 S N 3.354 119.054 115.700 -0.001 0.000 2.745 246 S HA 0.657 5.127 4.470 0.000 0.000 0.283 246 S C -1.509 173.090 174.600 -0.002 0.000 1.170 246 S CA -0.646 57.554 58.200 -0.000 0.000 1.119 246 S CB 0.354 63.558 63.200 0.007 0.000 1.035 246 S HN 0.644 nan 8.310 nan 0.000 0.483 247 L N 6.859 128.080 121.223 -0.004 0.000 2.319 247 L HA 0.575 4.915 4.340 0.000 0.000 0.281 247 L C -2.265 174.598 176.870 -0.012 0.000 1.005 247 L CA -2.125 52.702 54.840 -0.021 0.000 0.828 247 L CB 2.069 44.116 42.059 -0.020 0.000 1.227 247 L HN 0.429 nan 8.230 nan 0.000 0.415 248 P HA 0.103 nan 4.420 nan 0.000 0.282 248 P C -1.060 176.196 177.300 -0.074 0.000 1.249 248 P CA -0.566 62.546 63.100 0.020 0.000 0.806 248 P CB 1.338 33.002 31.700 -0.060 0.000 0.984 249 N N 2.626 121.259 118.700 -0.111 0.000 2.589 249 N HA 0.081 4.821 4.740 0.000 0.000 0.232 249 N C -0.463 174.768 175.510 -0.465 0.000 1.015 249 N CA -0.158 52.742 53.050 -0.250 0.000 0.931 249 N CB 0.043 38.377 38.487 -0.255 0.000 1.150 249 N HN 0.177 nan 8.380 nan 0.000 0.512 250 K N 3.149 123.367 120.400 -0.302 0.000 2.228 250 K HA 0.073 4.393 4.320 0.000 0.000 0.284 250 K C -0.381 176.086 176.600 -0.222 0.000 1.088 250 K CA -0.337 55.785 56.287 -0.274 0.000 0.941 250 K CB 0.037 32.452 32.500 -0.142 0.000 1.158 250 K HN 0.540 nan 8.250 nan 0.000 0.438 251 H N 1.659 120.617 119.070 -0.188 0.000 3.004 251 H HA -0.018 4.538 4.556 0.000 0.000 0.316 251 H C -0.417 174.580 175.328 -0.552 0.000 1.014 251 H CA 0.233 56.009 56.048 -0.453 0.000 1.454 251 H CB 0.230 29.505 29.762 -0.812 0.000 1.472 251 H HN 0.379 nan 8.280 nan 0.000 0.571 252 H N 3.258 122.083 119.070 -0.407 0.000 2.725 252 H HA 0.178 4.734 4.556 0.000 0.000 0.283 252 H C -0.846 174.464 175.328 -0.030 0.000 1.110 252 H CA -0.657 55.259 56.048 -0.221 0.000 1.289 252 H CB -0.155 29.441 29.762 -0.276 0.000 1.400 252 H HN 0.451 nan 8.280 nan 0.000 0.493 253 F N 2.440 122.563 119.950 0.289 0.000 2.438 253 F HA 0.097 4.624 4.527 0.000 0.000 0.356 253 F C 0.471 176.485 175.800 0.357 0.000 1.099 253 F CA -0.805 57.383 58.000 0.314 0.000 1.185 253 F CB 0.460 39.612 39.000 0.253 0.000 1.115 253 F HN 0.343 nan 8.300 nan 0.000 0.526 254 L N 5.235 126.712 121.223 0.424 0.000 2.433 254 L HA 0.229 4.569 4.340 0.000 0.000 0.275 254 L C -0.306 176.608 176.870 0.074 0.000 1.128 254 L CA 0.121 54.968 54.840 0.012 0.000 0.875 254 L CB 0.067 42.119 42.059 -0.012 0.000 1.171 254 L HN 0.343 nan 8.230 nan 0.000 0.463 255 V N 4.337 124.264 119.914 0.021 0.000 2.715 255 V HA 0.051 4.171 4.120 0.000 0.000 0.299 255 V C 0.256 176.352 176.094 0.004 0.000 1.054 255 V CA -0.472 61.868 62.300 0.067 0.000 1.077 255 V CB 1.060 32.943 31.823 0.101 0.000 0.972 255 V HN 0.721 nan 8.190 nan 0.000 0.484 256 D N 3.992 124.383 120.400 -0.015 0.000 2.352 256 D HA 0.206 4.846 4.640 0.000 0.000 0.245 256 D C 0.554 176.732 176.300 -0.203 0.000 1.224 256 D CA 0.082 54.024 54.000 -0.096 0.000 0.879 256 D CB 0.700 41.433 40.800 -0.113 0.000 1.057 256 D HN 0.461 nan 8.370 nan 0.000 0.491 257 L N 3.095 124.215 121.223 -0.172 0.000 2.607 257 L HA 0.098 4.439 4.340 0.000 0.000 0.228 257 L C 2.002 178.655 176.870 -0.361 0.000 1.123 257 L CA -0.091 54.617 54.840 -0.219 0.000 0.890 257 L CB 0.001 42.098 42.059 0.063 0.000 1.103 257 L HN 0.372 nan 8.230 nan 0.000 0.468 258 Q N 0.720 120.331 119.800 -0.315 0.000 2.124 258 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 258 Q C -0.548 175.271 176.000 -0.303 0.000 0.977 258 Q CA 1.330 56.995 55.803 -0.230 0.000 0.850 258 Q CB -1.005 27.638 28.738 -0.159 0.000 0.901 258 Q HN 0.430 nan 8.270 nan 0.000 0.429 259 P HA -0.139 nan 4.420 nan 0.000 0.228 259 P C 0.005 177.181 177.300 -0.207 0.000 1.151 259 P CA 1.143 63.984 63.100 -0.431 0.000 0.770 259 P CB -0.055 31.308 31.700 -0.561 0.000 0.786 260 F N -2.718 117.228 119.950 -0.007 0.000 2.639 260 F HA 0.425 4.952 4.527 0.000 0.000 0.302 260 F C 1.472 177.269 175.800 -0.004 0.000 1.097 260 F CA -0.285 57.711 58.000 -0.006 0.000 1.294 260 F CB -0.119 38.877 39.000 -0.007 0.000 1.027 260 F HN -0.121 nan 8.300 nan 0.000 0.550 261 G N 1.404 110.243 108.800 0.066 0.000 2.176 261 G HA2 -0.257 3.703 3.960 0.000 0.000 0.252 261 G HA3 -0.257 3.703 3.960 0.000 0.000 0.252 261 G C -0.288 174.638 174.900 0.043 0.000 1.024 261 G CA -0.137 44.989 45.100 0.043 0.000 0.755 261 G HN 0.457 nan 8.290 nan 0.000 0.507 262 Q N -0.172 119.650 119.800 0.036 0.000 2.433 262 Q HA 0.552 4.892 4.340 0.000 0.000 0.279 262 Q C -0.711 175.289 176.000 0.001 0.000 1.105 262 Q CA -0.792 55.033 55.803 0.037 0.000 0.815 262 Q CB 1.825 30.613 28.738 0.084 0.000 1.403 262 Q HN 0.412 nan 8.270 nan 0.000 0.435 263 D N -0.061 120.342 120.400 0.004 0.000 2.385 263 D HA 0.270 4.910 4.640 0.000 0.000 0.254 263 D C -0.613 175.681 176.300 -0.010 0.000 1.053 263 D CA -0.681 53.313 54.000 -0.009 0.000 0.992 263 D CB 0.780 41.578 40.800 -0.003 0.000 1.145 263 D HN 0.313 nan 8.370 nan 0.000 0.523 264 N N 0.153 118.839 118.700 -0.024 0.000 2.727 264 N HA 0.241 4.981 4.740 0.000 0.000 0.252 264 N C -2.678 172.805 175.510 -0.046 0.000 1.283 264 N CA -1.550 51.472 53.050 -0.046 0.000 0.782 264 N CB 1.281 39.719 38.487 -0.082 0.000 1.199 264 N HN 0.195 nan 8.380 nan 0.000 0.520 265 P HA 0.201 nan 4.420 nan 0.000 0.230 265 P C -0.800 176.515 177.300 0.024 0.000 1.791 265 P CA -0.024 63.082 63.100 0.010 0.000 1.020 265 P CB -0.498 31.216 31.700 0.023 0.000 1.977 266 N N 1.207 119.902 118.700 -0.008 0.000 2.740 266 N HA -0.162 4.578 4.740 0.000 0.000 0.248 266 N C 0.468 176.044 175.510 0.110 0.000 1.062 266 N CA 0.903 53.990 53.050 0.062 0.000 0.704 266 N CB -1.254 37.357 38.487 0.207 0.000 0.968 266 N HN 0.556 nan 8.380 nan 0.000 0.547 267 E N -0.829 119.311 120.200 -0.100 0.000 2.367 267 E HA 0.140 4.490 4.350 0.000 0.000 0.204 267 E C 0.008 176.606 176.600 -0.003 0.000 0.840 267 E CA 0.294 56.725 56.400 0.052 0.000 1.051 267 E CB 0.808 30.535 29.700 0.045 0.000 1.051 267 E HN 0.060 nan 8.360 nan 0.000 0.509 268 V N 2.426 122.173 119.914 -0.279 0.000 2.357 268 V HA 0.346 4.466 4.120 0.000 0.000 0.284 268 V C -0.933 174.966 176.094 -0.325 0.000 1.018 268 V CA -0.386 61.836 62.300 -0.129 0.000 0.841 268 V CB 0.476 32.283 31.823 -0.026 0.000 0.991 268 V HN 0.044 nan 8.190 nan 0.000 0.437 269 F N 3.357 123.409 119.950 0.170 0.000 2.577 269 F HA 0.518 5.045 4.527 0.000 0.000 0.318 269 F C -0.409 175.534 175.800 0.239 0.000 1.065 269 F CA -1.051 57.076 58.000 0.211 0.000 0.929 269 F CB 1.727 40.858 39.000 0.218 0.000 1.237 269 F HN 0.505 nan 8.300 nan 0.000 0.468 270 Y N 1.660 122.156 120.300 0.327 0.000 2.331 270 Y HA 0.719 5.269 4.550 0.000 0.000 0.338 270 Y C -0.661 175.309 175.900 0.117 0.000 0.976 270 Y CA -1.128 57.099 58.100 0.212 0.000 1.137 270 Y CB 0.996 39.598 38.460 0.236 0.000 1.172 270 Y HN 0.731 nan 8.280 nan 0.000 0.478 271 A N 6.037 128.680 122.820 -0.296 0.000 2.506 271 A HA 0.655 4.975 4.320 0.000 0.000 0.320 271 A C 0.027 177.188 177.584 -0.707 0.000 1.424 271 A CA -0.184 51.438 52.037 -0.691 0.000 1.044 271 A CB -0.756 17.887 19.000 -0.593 0.000 1.140 271 A HN 0.975 nan 8.150 nan 0.000 0.538 272 A N 2.474 124.799 122.820 -0.825 0.000 2.425 272 A HA 0.414 4.734 4.320 0.000 0.000 0.249 272 A C 0.622 178.107 177.584 -0.164 0.000 1.084 272 A CA -0.298 51.437 52.037 -0.504 0.000 0.781 272 A CB 0.190 19.133 19.000 -0.095 0.000 1.019 272 A HN 0.761 nan 8.150 nan 0.000 0.490 273 D N 0.953 121.341 120.400 -0.020 0.000 2.106 273 D HA 0.034 4.674 4.640 0.000 0.000 0.203 273 D C 0.555 176.917 176.300 0.102 0.000 0.977 273 D CA 1.354 55.360 54.000 0.010 0.000 0.844 273 D CB 0.113 40.942 40.800 0.048 0.000 1.002 273 D HN 0.628 nan 8.370 nan 0.000 0.461 274 R N 0.233 120.840 120.500 0.178 0.000 2.740 274 R HA 0.435 4.775 4.340 0.000 0.000 0.273 274 R C -2.208 174.223 176.300 0.217 0.000 0.998 274 R CA -1.257 55.001 56.100 0.263 0.000 0.900 274 R CB 2.250 32.684 30.300 0.223 0.000 1.223 274 R HN 0.053 nan 8.270 nan 0.000 0.466 275 P HA 0.269 nan 4.420 nan 0.000 0.279 275 P C -1.480 175.993 177.300 0.288 0.000 1.282 275 P CA -0.250 62.940 63.100 0.149 0.000 0.788 275 P CB 0.508 32.233 31.700 0.042 0.000 1.139 276 Y N -4.063 116.283 120.300 0.078 0.000 2.544 276 Y HA 0.631 5.181 4.550 0.000 0.000 0.342 276 Y C -0.012 175.868 175.900 -0.032 0.000 1.062 276 Y CA -1.508 56.560 58.100 -0.054 0.000 1.023 276 Y CB 0.443 38.805 38.460 -0.165 0.000 1.308 276 Y HN 0.548 nan 8.280 nan 0.000 0.457 277 G N 1.612 110.407 108.800 -0.009 0.000 2.527 277 G HA2 0.425 4.385 3.960 0.000 0.000 0.248 277 G HA3 0.425 4.385 3.960 0.000 0.000 0.248 277 G C -1.655 173.247 174.900 0.004 0.000 1.231 277 G CA -0.442 44.647 45.100 -0.018 0.000 0.838 277 G HN 0.764 nan 8.290 nan 0.000 0.570 278 L N 2.146 123.353 121.223 -0.027 0.000 2.457 278 L HA 0.557 4.897 4.340 0.000 0.000 0.266 278 L C -1.209 175.655 176.870 -0.010 0.000 0.979 278 L CA -0.742 54.109 54.840 0.017 0.000 0.857 278 L CB 1.485 43.547 42.059 0.005 0.000 1.213 278 L HN 0.309 nan 8.230 nan 0.000 0.418 279 I N 4.189 124.754 120.570 -0.009 0.000 2.354 279 I HA 0.499 4.669 4.170 0.000 0.000 0.292 279 I C -0.184 175.929 176.117 -0.006 0.000 0.989 279 I CA -0.136 61.156 61.300 -0.014 0.000 1.188 279 I CB 1.660 39.646 38.000 -0.023 0.000 1.342 279 I HN 0.559 nan 8.210 nan 0.000 0.457 280 E N 5.044 125.239 120.200 -0.009 0.000 2.317 280 E HA 0.920 5.270 4.350 0.000 0.000 0.270 280 E C -1.225 175.363 176.600 -0.019 0.000 0.885 280 E CA -1.216 55.175 56.400 -0.016 0.000 0.760 280 E CB 2.729 32.415 29.700 -0.024 0.000 1.227 280 E HN 0.613 nan 8.360 nan 0.000 0.434 281 A N 1.200 124.004 122.820 -0.028 0.000 2.601 281 A HA 0.689 5.009 4.320 0.000 0.000 0.291 281 A C -1.228 176.322 177.584 -0.057 0.000 1.075 281 A CA -0.734 51.288 52.037 -0.025 0.000 0.671 281 A CB 2.039 21.052 19.000 0.023 0.000 1.277 281 A HN 0.398 nan 8.150 nan 0.000 0.417 282 T N 1.067 115.586 114.554 -0.058 0.000 2.812 282 T HA 0.599 4.949 4.350 0.000 0.000 0.282 282 T C -0.930 173.762 174.700 -0.014 0.000 0.990 282 T CA -0.031 62.014 62.100 -0.090 0.000 0.960 282 T CB 0.683 69.457 68.868 -0.157 0.000 0.948 282 T HN 0.406 nan 8.240 nan 0.000 0.438 283 I N 3.431 123.995 120.570 -0.009 0.000 2.362 283 I HA 0.365 4.535 4.170 0.000 0.000 0.289 283 I C 0.196 176.322 176.117 0.015 0.000 0.994 283 I CA -0.275 61.032 61.300 0.011 0.000 1.158 283 I CB 1.579 39.547 38.000 -0.054 0.000 1.315 283 I HN 0.519 nan 8.210 nan 0.000 0.451 284 Q N 4.335 124.157 119.800 0.037 0.000 2.399 284 Q HA 0.558 4.898 4.340 0.000 0.000 0.276 284 Q C -0.434 175.598 176.000 0.053 0.000 1.098 284 Q CA -1.176 54.659 55.803 0.054 0.000 0.827 284 Q CB 2.585 31.361 28.738 0.063 0.000 1.386 284 Q HN 0.427 nan 8.270 nan 0.000 0.443 285 R N 1.657 122.195 120.500 0.063 0.000 2.442 285 R HA 0.018 4.358 4.340 0.000 0.000 0.291 285 R C -0.228 176.108 176.300 0.060 0.000 1.069 285 R CA -0.007 56.127 56.100 0.057 0.000 1.022 285 R CB 0.591 30.930 30.300 0.067 0.000 0.976 285 R HN 0.628 nan 8.270 nan 0.000 0.443 286 E N 2.754 122.985 120.200 0.053 0.000 2.502 286 E HA -0.067 4.283 4.350 0.000 0.000 0.261 286 E C 0.553 177.184 176.600 0.052 0.000 0.974 286 E CA 1.292 57.723 56.400 0.052 0.000 0.936 286 E CB 0.249 29.976 29.700 0.046 0.000 0.926 286 E HN 0.888 nan 8.360 nan 0.000 0.459 287 G N 3.092 111.924 108.800 0.053 0.000 2.179 287 G HA2 -0.345 3.615 3.960 0.000 0.000 0.260 287 G HA3 -0.345 3.615 3.960 0.000 0.000 0.260 287 G C 0.275 175.213 174.900 0.063 0.000 0.977 287 G CA 0.537 45.669 45.100 0.053 0.000 0.641 287 G HN 0.875 nan 8.290 nan 0.000 0.533 288 S N -0.573 115.172 115.700 0.075 0.000 2.624 288 S HA 0.574 5.044 4.470 0.000 0.000 0.263 288 S C 0.541 175.204 174.600 0.104 0.000 1.287 288 S CA 0.100 58.356 58.200 0.094 0.000 0.990 288 S CB 1.232 64.496 63.200 0.108 0.000 0.950 288 S HN 0.709 nan 8.310 nan 0.000 0.561 289 R N 0.140 120.719 120.500 0.131 0.000 2.537 289 R HA 0.222 4.562 4.340 0.000 0.000 0.281 289 R C 1.342 177.730 176.300 0.148 0.000 0.988 289 R CA 0.550 56.734 56.100 0.140 0.000 1.077 289 R CB -0.080 30.333 30.300 0.188 0.000 0.932 289 R HN 0.835 nan 8.270 nan 0.000 0.409 290 A N 3.515 126.403 122.820 0.113 0.000 1.873 290 A HA -0.045 4.275 4.320 0.000 0.000 0.215 290 A C 0.994 178.652 177.584 0.122 0.000 1.186 290 A CA 1.997 54.093 52.037 0.098 0.000 0.616 290 A CB -0.338 18.702 19.000 0.067 0.000 0.823 290 A HN 0.876 nan 8.150 nan 0.000 0.442 291 D N -1.510 118.978 120.400 0.148 0.000 2.517 291 D HA 0.452 5.093 4.640 0.000 0.000 0.263 291 D C -0.441 176.012 176.300 0.254 0.000 1.233 291 D CA -0.431 53.687 54.000 0.196 0.000 0.849 291 D CB -0.592 40.280 40.800 0.120 0.000 1.261 291 D HN 0.572 nan 8.370 nan 0.000 0.516 292 H N 1.025 120.269 119.070 0.289 0.000 3.034 292 H HA 0.233 4.789 4.556 0.000 0.000 0.324 292 H C -1.476 173.933 175.328 0.135 0.000 1.015 292 H CA -0.495 55.658 56.048 0.175 0.000 1.429 292 H CB 1.646 31.473 29.762 0.109 0.000 1.429 292 H HN 0.171 nan 8.280 nan 0.000 0.585 293 P HA -0.189 nan 4.420 nan 0.000 0.218 293 P C 1.566 178.931 177.300 0.109 0.000 1.146 293 P CA 1.068 64.199 63.100 0.052 0.000 0.813 293 P CB 0.082 31.747 31.700 -0.059 0.000 0.778 294 I N -2.072 118.611 120.570 0.188 0.000 2.423 294 I HA -0.212 3.958 4.170 0.000 0.000 0.254 294 I C 1.431 177.430 176.117 -0.196 0.000 1.151 294 I CA 1.366 62.603 61.300 -0.106 0.000 1.421 294 I CB -0.170 37.603 38.000 -0.378 0.000 1.079 294 I HN 0.004 nan 8.210 nan 0.000 0.431 295 W N -0.037 121.312 121.300 0.082 0.000 2.467 295 W HA -0.096 4.564 4.660 0.000 0.000 0.275 295 W C 2.714 179.246 176.519 0.021 0.000 1.239 295 W CA 0.522 57.888 57.345 0.035 0.000 1.266 295 W CB -0.358 29.128 29.460 0.043 0.000 1.112 295 W HN -0.007 nan 8.180 nan 0.000 0.576 296 S N 0.002 115.831 115.700 0.215 0.000 2.355 296 S HA -0.089 4.381 4.470 0.000 0.000 0.222 296 S C 1.138 175.782 174.600 0.073 0.000 1.031 296 S CA 1.377 59.653 58.200 0.126 0.000 0.993 296 S CB -1.265 61.987 63.200 0.087 0.000 0.859 296 S HN 0.554 nan 8.310 nan 0.000 0.453 297 N N 0.000 118.722 118.700 0.037 0.000 1.763 297 N HA 0.000 4.740 4.740 0.000 0.000 0.220 297 N CA 0.000 53.048 53.050 -0.004 0.000 0.885 297 N CB 0.000 38.491 38.487 0.007 0.000 1.341 297 N HN 0.000 nan 8.380 nan 0.000 0.667