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_A DATA FIRST_RESID 11 DATA SEQUENCE TKVVLGQNQY GKAEVRLVKV TRNTARHEIQ DLNVTSQLRG DFEAAHTAGD DATA SEQUENCE NAHVVATDTQ KNTVYAFARD GFATTEEFLL RLGKHFTEGF DWVTGGRWAA DATA SEQUENCE QQFFWDRIND HDHAFSRNKS EVRTAVLEIS GSEQAIVAGI EGLTVLKSTG DATA SEQUENCE SEFHGFPRDK YTTLQETTDR ILATDVSARW RYNTVEVDFD AVYASVRGLL DATA SEQUENCE LKAFAETHSL ALQQTMYEMG RAVIETHPEI DEIKMSLPNK HHFLVDLQPF DATA SEQUENCE GQDNPNEVFY AADRPYGLIE ATIQREGSRA DHPIWSN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 11 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.697 174.700 -0.006 0.000 1.109 11 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 11 T CB 0.000 68.865 68.868 -0.004 0.000 0.612 12 K N 0.778 121.175 120.400 -0.006 0.000 2.098 12 K HA 0.868 5.189 4.320 0.001 0.000 0.257 12 K C 0.014 176.609 176.600 -0.008 0.000 0.999 12 K CA -0.420 55.862 56.287 -0.007 0.000 0.924 12 K CB 1.124 33.620 32.500 -0.008 0.000 1.028 12 K HN 1.092 nan 8.250 nan 0.000 0.466 13 V N 1.892 121.800 119.914 -0.010 0.000 2.427 13 V HA 0.494 4.615 4.120 0.001 0.000 0.286 13 V C -0.360 175.725 176.094 -0.015 0.000 1.034 13 V CA -0.740 61.553 62.300 -0.011 0.000 0.893 13 V CB 1.405 33.222 31.823 -0.010 0.000 0.982 13 V HN 0.608 nan 8.190 nan 0.000 0.452 14 V N 5.477 125.380 119.914 -0.018 0.000 2.680 14 V HA 0.438 4.559 4.120 0.001 0.000 0.309 14 V C -0.177 175.894 176.094 -0.038 0.000 1.052 14 V CA -0.763 61.522 62.300 -0.025 0.000 0.908 14 V CB 2.209 34.019 31.823 -0.021 0.000 1.001 14 V HN 0.682 nan 8.190 nan 0.000 0.431 15 L N 3.508 124.698 121.223 -0.054 0.000 2.313 15 L HA 0.570 4.911 4.340 0.001 0.000 0.282 15 L C 0.868 177.689 176.870 -0.082 0.000 1.092 15 L CA 0.344 55.126 54.840 -0.097 0.000 0.831 15 L CB 0.750 42.722 42.059 -0.145 0.000 1.159 15 L HN 0.887 nan 8.230 nan 0.000 0.442 16 G N 3.841 112.595 108.800 -0.077 0.000 2.882 16 G HA2 0.202 4.163 3.960 0.001 0.000 0.164 16 G HA3 0.202 4.163 3.960 0.001 0.000 0.164 16 G C -0.533 174.337 174.900 -0.051 0.000 1.429 16 G CA -0.480 44.590 45.100 -0.050 0.000 1.059 16 G HN 0.634 nan 8.290 nan 0.000 0.581 17 Q N 0.414 120.197 119.800 -0.027 0.000 2.349 17 Q HA 0.292 4.632 4.340 0.001 0.000 0.287 17 Q C -0.473 175.517 176.000 -0.016 0.000 1.044 17 Q CA 0.659 56.455 55.803 -0.011 0.000 0.918 17 Q CB 0.486 29.223 28.738 -0.002 0.000 1.242 17 Q HN 0.660 nan 8.270 nan 0.000 0.405 18 N N 0.122 118.833 118.700 0.018 0.000 2.710 18 N HA 0.374 5.115 4.740 0.001 0.000 0.257 18 N C -1.904 173.677 175.510 0.118 0.000 1.327 18 N CA -0.919 52.159 53.050 0.046 0.000 0.861 18 N CB 1.471 39.946 38.487 -0.020 0.000 1.532 18 N HN 0.569 nan 8.380 nan 0.000 0.499 19 Q N -0.724 119.141 119.800 0.108 0.000 2.578 19 Q HA 0.523 4.864 4.340 0.001 0.000 0.284 19 Q C -1.905 174.131 176.000 0.060 0.000 0.960 19 Q CA -1.088 54.754 55.803 0.065 0.000 0.809 19 Q CB 1.926 30.628 28.738 -0.060 0.000 1.462 19 Q HN 0.832 nan 8.270 nan 0.000 0.392 20 Y N -1.476 118.680 120.300 -0.239 0.000 2.624 20 Y HA 0.873 5.424 4.550 0.001 0.000 0.334 20 Y C -0.777 174.940 175.900 -0.305 0.000 1.155 20 Y CA 0.014 57.957 58.100 -0.261 0.000 1.046 20 Y CB 1.371 39.645 38.460 -0.310 0.000 1.316 20 Y HN 1.127 nan 8.280 nan 0.000 0.457 21 G N 1.674 110.165 108.800 -0.514 0.000 2.335 21 G HA2 0.398 4.358 3.960 0.001 0.000 0.291 21 G HA3 0.398 4.358 3.960 0.001 0.000 0.291 21 G C -2.204 172.535 174.900 -0.268 0.000 1.261 21 G CA -1.205 43.553 45.100 -0.569 0.000 0.871 21 G HN 0.629 nan 8.290 nan 0.000 0.491 22 K N 0.236 120.494 120.400 -0.237 0.000 2.185 22 K HA 0.792 5.113 4.320 0.001 0.000 0.269 22 K C 0.023 176.552 176.600 -0.119 0.000 0.987 22 K CA 0.204 56.413 56.287 -0.131 0.000 0.865 22 K CB 1.257 33.703 32.500 -0.091 0.000 1.090 22 K HN 1.009 nan 8.250 nan 0.000 0.450 23 A N 3.389 126.159 122.820 -0.082 0.000 2.320 23 A HA 0.451 4.772 4.320 0.001 0.000 0.334 23 A C -0.860 176.706 177.584 -0.031 0.000 1.147 23 A CA -0.453 51.543 52.037 -0.068 0.000 0.820 23 A CB 0.253 19.215 19.000 -0.064 0.000 1.218 23 A HN 0.929 nan 8.150 nan 0.000 0.482 24 E N -0.236 119.952 120.200 -0.020 0.000 2.230 24 E HA -0.131 4.219 4.350 0.001 0.000 0.206 24 E C -0.821 175.797 176.600 0.029 0.000 1.309 24 E CA 0.428 56.835 56.400 0.013 0.000 0.697 24 E CB -1.511 28.203 29.700 0.024 0.000 1.146 24 E HN 0.386 nan 8.360 nan 0.000 0.363 25 V N 2.241 122.160 119.914 0.009 0.000 2.372 25 V HA 0.101 4.221 4.120 0.001 0.000 0.261 25 V C 0.884 177.002 176.094 0.041 0.000 1.055 25 V CA -0.157 62.151 62.300 0.012 0.000 0.930 25 V CB 0.848 32.614 31.823 -0.096 0.000 1.031 25 V HN 0.197 nan 8.190 nan 0.000 0.479 26 R N 4.448 125.022 120.500 0.124 0.000 2.248 26 R HA 0.393 4.734 4.340 0.001 0.000 0.328 26 R C -0.620 175.807 176.300 0.211 0.000 1.067 26 R CA -0.427 55.770 56.100 0.161 0.000 0.924 26 R CB 0.999 31.393 30.300 0.156 0.000 1.013 26 R HN 0.553 nan 8.270 nan 0.000 0.454 27 L N 3.127 124.444 121.223 0.156 0.000 2.362 27 L HA 0.482 4.822 4.340 0.001 0.000 0.275 27 L C -1.114 175.840 176.870 0.141 0.000 0.998 27 L CA -0.641 54.306 54.840 0.180 0.000 0.820 27 L CB 2.218 44.290 42.059 0.021 0.000 1.270 27 L HN 0.241 nan 8.230 nan 0.000 0.415 28 V N 4.369 124.362 119.914 0.131 0.000 2.483 28 V HA 0.536 4.656 4.120 0.001 0.000 0.297 28 V C -0.604 175.498 176.094 0.012 0.000 1.027 28 V CA -0.657 61.669 62.300 0.044 0.000 0.855 28 V CB 1.552 33.370 31.823 -0.008 0.000 0.995 28 V HN 0.753 nan 8.190 nan 0.000 0.424 29 K N 4.533 124.914 120.400 -0.030 0.000 2.307 29 K HA 0.641 4.962 4.320 0.001 0.000 0.263 29 K C -1.197 175.301 176.600 -0.170 0.000 0.973 29 K CA -0.323 55.920 56.287 -0.072 0.000 0.846 29 K CB 1.618 34.072 32.500 -0.077 0.000 1.100 29 K HN 0.397 nan 8.250 nan 0.000 0.438 30 V N 4.265 124.081 119.914 -0.162 0.000 2.394 30 V HA 0.363 4.484 4.120 0.001 0.000 0.282 30 V C -0.299 175.669 176.094 -0.211 0.000 1.031 30 V CA -0.696 61.483 62.300 -0.201 0.000 0.881 30 V CB 1.667 33.376 31.823 -0.189 0.000 0.982 30 V HN 0.844 nan 8.190 nan 0.000 0.451 31 T N 5.990 120.421 114.554 -0.206 0.000 2.733 31 T HA 0.435 4.786 4.350 0.001 0.000 0.294 31 T C 0.388 174.956 174.700 -0.219 0.000 0.956 31 T CA -0.490 61.501 62.100 -0.181 0.000 0.987 31 T CB 0.240 69.024 68.868 -0.141 0.000 0.920 31 T HN 0.829 nan 8.240 nan 0.000 0.470 32 R N 1.507 121.855 120.500 -0.254 0.000 2.711 32 R HA 0.277 4.617 4.340 0.001 0.000 0.350 32 R C 0.070 176.301 176.300 -0.114 0.000 1.146 32 R CA -0.594 55.309 56.100 -0.327 0.000 1.190 32 R CB -0.731 29.124 30.300 -0.741 0.000 1.312 32 R HN 0.351 nan 8.270 nan 0.000 0.635 33 N N 0.164 118.832 118.700 -0.053 0.000 2.250 33 N HA -0.103 4.638 4.740 0.001 0.000 0.181 33 N C 0.584 176.105 175.510 0.017 0.000 1.017 33 N CA 1.282 54.319 53.050 -0.021 0.000 0.866 33 N CB 0.091 38.565 38.487 -0.022 0.000 0.985 33 N HN 0.526 nan 8.380 nan 0.000 0.429 34 T N -3.811 110.772 114.554 0.049 0.000 2.919 34 T HA 0.707 5.058 4.350 0.001 0.000 0.282 34 T C 1.022 175.813 174.700 0.151 0.000 1.020 34 T CA -0.570 61.574 62.100 0.074 0.000 0.994 34 T CB 1.490 70.393 68.868 0.059 0.000 1.180 34 T HN 0.035 nan 8.240 nan 0.000 0.566 35 A N -0.125 122.768 122.820 0.121 0.000 2.168 35 A HA 0.173 4.494 4.320 0.001 0.000 0.215 35 A C 1.543 179.210 177.584 0.139 0.000 1.152 35 A CA 0.529 52.643 52.037 0.127 0.000 0.716 35 A CB -0.623 18.407 19.000 0.050 0.000 0.794 35 A HN 0.629 nan 8.150 nan 0.000 0.465 36 R N 1.465 122.059 120.500 0.157 0.000 2.593 36 R HA 0.211 4.552 4.340 0.001 0.000 0.282 36 R C -0.660 175.811 176.300 0.284 0.000 1.300 36 R CA -0.172 56.019 56.100 0.151 0.000 1.221 36 R CB -1.167 29.188 30.300 0.092 0.000 1.157 36 R HN 0.637 nan 8.270 nan 0.000 0.555 37 H N 1.718 120.896 119.070 0.181 0.000 2.707 37 H HA 0.135 4.692 4.556 0.001 0.000 0.359 37 H C -0.074 175.407 175.328 0.255 0.000 1.113 37 H CA -0.300 55.874 56.048 0.210 0.000 1.422 37 H CB 1.072 31.012 29.762 0.297 0.000 1.443 37 H HN 0.403 nan 8.280 nan 0.000 0.591 38 E N 2.213 122.524 120.200 0.186 0.000 2.244 38 E HA 0.361 4.712 4.350 0.001 0.000 0.266 38 E C -0.483 176.014 176.600 -0.171 0.000 0.914 38 E CA -0.808 55.618 56.400 0.043 0.000 0.794 38 E CB 2.692 32.386 29.700 -0.010 0.000 1.210 38 E HN 0.345 nan 8.360 nan 0.000 0.414 39 I N 1.760 122.136 120.570 -0.323 0.000 2.466 39 I HA 0.265 4.436 4.170 0.001 0.000 0.289 39 I C -0.337 175.626 176.117 -0.256 0.000 1.026 39 I CA -0.546 60.481 61.300 -0.455 0.000 1.078 39 I CB 1.666 39.097 38.000 -0.947 0.000 1.249 39 I HN 0.337 nan 8.210 nan 0.000 0.429 40 Q N 3.764 123.438 119.800 -0.210 0.000 2.325 40 Q HA 0.386 4.727 4.340 0.001 0.000 0.270 40 Q C -1.257 174.736 176.000 -0.011 0.000 1.020 40 Q CA -0.660 55.086 55.803 -0.095 0.000 0.785 40 Q CB 2.737 31.362 28.738 -0.187 0.000 1.259 40 Q HN 0.369 nan 8.270 nan 0.000 0.452 41 D N 3.675 124.125 120.400 0.084 0.000 2.471 41 D HA 0.480 5.121 4.640 0.001 0.000 0.245 41 D C -1.377 174.987 176.300 0.108 0.000 1.116 41 D CA -0.234 53.888 54.000 0.203 0.000 0.853 41 D CB 0.769 41.885 40.800 0.527 0.000 1.123 41 D HN 0.432 nan 8.370 nan 0.000 0.540 42 L N 2.749 124.017 121.223 0.075 0.000 2.333 42 L HA 0.537 4.878 4.340 0.001 0.000 0.263 42 L C 0.068 176.966 176.870 0.047 0.000 1.014 42 L CA -1.010 53.782 54.840 -0.079 0.000 0.820 42 L CB 2.363 44.350 42.059 -0.120 0.000 1.352 42 L HN 0.282 nan 8.230 nan 0.000 0.421 43 N N 0.818 119.492 118.700 -0.044 0.000 2.569 43 N HA 0.466 5.207 4.740 0.001 0.000 0.254 43 N C -1.629 173.869 175.510 -0.020 0.000 1.004 43 N CA -0.329 52.764 53.050 0.071 0.000 0.904 43 N CB 1.590 40.184 38.487 0.178 0.000 1.165 43 N HN 0.257 nan 8.380 nan 0.000 0.513 44 V N 2.257 122.164 119.914 -0.010 0.000 2.472 44 V HA 0.471 4.592 4.120 0.001 0.000 0.290 44 V C 0.260 176.336 176.094 -0.030 0.000 1.037 44 V CA -0.284 62.005 62.300 -0.018 0.000 0.908 44 V CB 1.641 33.469 31.823 0.010 0.000 0.985 44 V HN 0.541 nan 8.190 nan 0.000 0.454 45 T N 2.968 117.499 114.554 -0.038 0.000 2.848 45 T HA 0.476 4.827 4.350 0.001 0.000 0.285 45 T C -0.520 174.117 174.700 -0.105 0.000 0.995 45 T CA -0.400 61.652 62.100 -0.080 0.000 0.970 45 T CB 1.559 70.369 68.868 -0.097 0.000 0.976 45 T HN 0.706 nan 8.240 nan 0.000 0.441 46 S N 3.209 118.804 115.700 -0.174 0.000 2.561 46 S HA 0.586 5.057 4.470 0.001 0.000 0.303 46 S C -1.294 172.979 174.600 -0.545 0.000 1.110 46 S CA -0.604 57.414 58.200 -0.303 0.000 1.034 46 S CB 0.809 63.973 63.200 -0.059 0.000 1.010 46 S HN 0.672 nan 8.310 nan 0.000 0.482 47 Q N 3.572 122.865 119.800 -0.845 0.000 2.305 47 Q HA 0.513 4.854 4.340 0.001 0.000 0.271 47 Q C -1.240 174.261 176.000 -0.831 0.000 1.046 47 Q CA -0.645 54.709 55.803 -0.749 0.000 0.798 47 Q CB 2.206 30.631 28.738 -0.523 0.000 1.286 47 Q HN 0.632 nan 8.270 nan 0.000 0.435 48 L N 1.785 122.591 121.223 -0.695 0.000 2.344 48 L HA 0.665 5.006 4.340 0.001 0.000 0.272 48 L C -0.136 176.748 176.870 0.023 0.000 1.035 48 L CA -0.798 53.842 54.840 -0.334 0.000 0.807 48 L CB 1.224 43.148 42.059 -0.224 0.000 1.237 48 L HN 0.433 nan 8.230 nan 0.000 0.442 49 R N 0.330 120.962 120.500 0.219 0.000 2.744 49 R HA 0.820 5.161 4.340 0.001 0.000 0.279 49 R C -0.310 176.171 176.300 0.302 0.000 0.977 49 R CA -0.474 55.819 56.100 0.321 0.000 0.906 49 R CB 2.299 32.664 30.300 0.108 0.000 1.197 49 R HN 0.881 nan 8.270 nan 0.000 0.463 50 G N 0.840 109.729 108.800 0.147 0.000 2.441 50 G HA2 -0.073 3.888 3.960 0.001 0.000 0.222 50 G HA3 -0.073 3.888 3.960 0.001 0.000 0.222 50 G C -1.759 172.928 174.900 -0.356 0.000 1.254 50 G CA -0.702 44.305 45.100 -0.155 0.000 0.959 50 G HN 0.513 nan 8.290 nan 0.000 0.474 51 D N 0.384 120.514 120.400 -0.450 0.000 2.441 51 D HA 0.589 5.230 4.640 0.001 0.000 0.221 51 D C -0.181 175.867 176.300 -0.421 0.000 1.156 51 D CA -0.427 53.414 54.000 -0.264 0.000 0.896 51 D CB -0.308 40.487 40.800 -0.008 0.000 1.028 51 D HN 0.221 nan 8.370 nan 0.000 0.509 52 F N 1.867 121.905 119.950 0.148 0.000 2.764 52 F HA 0.189 4.717 4.527 0.001 0.000 0.310 52 F C 1.780 177.658 175.800 0.130 0.000 1.124 52 F CA -0.598 57.469 58.000 0.111 0.000 1.252 52 F CB 0.584 39.688 39.000 0.172 0.000 1.010 52 F HN 0.262 nan 8.300 nan 0.000 0.518 53 E N 1.974 122.252 120.200 0.130 0.000 2.049 53 E HA -0.244 4.107 4.350 0.001 0.000 0.198 53 E C 2.315 178.948 176.600 0.055 0.000 1.007 53 E CA 2.042 58.482 56.400 0.068 0.000 0.809 53 E CB -0.136 29.561 29.700 -0.005 0.000 0.749 53 E HN 0.318 nan 8.360 nan 0.000 0.450 54 A N 0.718 123.511 122.820 -0.045 0.000 1.933 54 A HA -0.074 4.247 4.320 0.001 0.000 0.218 54 A C 2.462 179.998 177.584 -0.081 0.000 1.175 54 A CA 2.232 54.212 52.037 -0.096 0.000 0.628 54 A CB -1.112 17.761 19.000 -0.210 0.000 0.814 54 A HN 0.431 nan 8.150 nan 0.000 0.444 55 A N -0.691 122.083 122.820 -0.076 0.000 1.908 55 A HA -0.189 4.132 4.320 0.001 0.000 0.218 55 A C 1.962 179.433 177.584 -0.189 0.000 1.181 55 A CA 2.089 54.029 52.037 -0.163 0.000 0.627 55 A CB -0.811 18.052 19.000 -0.229 0.000 0.818 55 A HN 0.693 nan 8.150 nan 0.000 0.445 56 H N -0.625 118.399 119.070 -0.077 0.000 2.343 56 H HA -0.030 4.527 4.556 0.001 0.000 0.303 56 H C 2.638 177.931 175.328 -0.059 0.000 1.068 56 H CA 2.119 58.127 56.048 -0.066 0.000 1.359 56 H CB -0.334 29.405 29.762 -0.038 0.000 1.402 56 H HN 0.643 nan 8.280 nan 0.000 0.515 57 T N -2.506 112.095 114.554 0.078 0.000 2.985 57 T HA 0.156 4.507 4.350 0.001 0.000 0.266 57 T C 1.803 176.493 174.700 -0.017 0.000 1.076 57 T CA 0.819 62.931 62.100 0.020 0.000 1.135 57 T CB 0.018 68.889 68.868 0.006 0.000 0.890 57 T HN 0.315 nan 8.240 nan 0.000 0.480 58 A N -0.085 122.712 122.820 -0.039 0.000 2.551 58 A HA 0.703 5.024 4.320 0.001 0.000 0.252 58 A C 1.728 179.269 177.584 -0.072 0.000 1.199 58 A CA 0.417 52.421 52.037 -0.054 0.000 0.972 58 A CB -0.256 18.707 19.000 -0.061 0.000 1.153 58 A HN 1.279 nan 8.150 nan 0.000 0.559 59 G N 0.484 109.230 108.800 -0.091 0.000 2.179 59 G HA2 -0.263 3.698 3.960 0.001 0.000 0.257 59 G HA3 -0.263 3.698 3.960 0.001 0.000 0.257 59 G C -0.147 174.682 174.900 -0.119 0.000 1.010 59 G CA 0.435 45.468 45.100 -0.113 0.000 0.736 59 G HN 0.636 nan 8.290 nan 0.000 0.513 60 D N 0.233 120.556 120.400 -0.128 0.000 2.339 60 D HA 0.293 4.934 4.640 0.001 0.000 0.241 60 D C 1.056 177.255 176.300 -0.169 0.000 1.183 60 D CA -0.655 53.261 54.000 -0.140 0.000 0.859 60 D CB 0.143 40.849 40.800 -0.156 0.000 1.067 60 D HN 0.114 nan 8.370 nan 0.000 0.484 61 N N 3.074 121.687 118.700 -0.144 0.000 2.276 61 N HA 0.066 4.807 4.740 0.001 0.000 0.212 61 N C 1.222 176.661 175.510 -0.118 0.000 1.127 61 N CA 0.018 52.982 53.050 -0.144 0.000 0.834 61 N CB 0.716 39.128 38.487 -0.124 0.000 1.014 61 N HN 0.479 nan 8.380 nan 0.000 0.491 62 A N 0.392 123.126 122.820 -0.143 0.000 1.940 62 A HA -0.189 4.131 4.320 0.001 0.000 0.219 62 A C 1.402 178.889 177.584 -0.161 0.000 1.176 62 A CA 1.439 53.409 52.037 -0.113 0.000 0.631 62 A CB -0.440 18.485 19.000 -0.124 0.000 0.814 62 A HN 0.257 nan 8.150 nan 0.000 0.446 63 H N -1.445 117.308 119.070 -0.528 0.000 2.553 63 H HA 0.244 4.801 4.556 0.001 0.000 0.265 63 H C 0.067 175.335 175.328 -0.099 0.000 0.964 63 H CA -0.168 55.332 56.048 -0.913 0.000 1.156 63 H CB -0.159 29.025 29.762 -0.963 0.000 1.411 63 H HN 0.167 nan 8.280 nan 0.000 0.558 64 V N 2.453 122.391 119.914 0.040 0.000 2.326 64 V HA 0.029 4.150 4.120 0.001 0.000 0.249 64 V C 0.346 176.496 176.094 0.093 0.000 1.114 64 V CA -0.456 61.840 62.300 -0.006 0.000 1.028 64 V CB 0.149 31.814 31.823 -0.263 0.000 1.170 64 V HN -0.024 nan 8.190 nan 0.000 0.494 65 V N 5.360 125.394 119.914 0.199 0.000 2.458 65 V HA 0.185 4.306 4.120 0.001 0.000 0.287 65 V C 1.228 177.383 176.094 0.101 0.000 1.009 65 V CA 0.076 62.405 62.300 0.049 0.000 1.091 65 V CB 0.473 32.166 31.823 -0.216 0.000 0.960 65 V HN 0.949 nan 8.190 nan 0.000 0.476 66 A N 4.710 127.576 122.820 0.076 0.000 2.587 66 A HA 0.160 4.481 4.320 0.001 0.000 0.233 66 A C 1.725 179.335 177.584 0.043 0.000 1.049 66 A CA 0.583 52.660 52.037 0.066 0.000 0.754 66 A CB 0.042 19.072 19.000 0.051 0.000 0.977 66 A HN 1.157 nan 8.150 nan 0.000 0.509 67 T N -0.515 114.065 114.554 0.044 0.000 2.833 67 T HA -0.188 4.163 4.350 0.001 0.000 0.269 67 T C 1.234 175.925 174.700 -0.016 0.000 1.054 67 T CA 1.914 63.995 62.100 -0.032 0.000 1.135 67 T CB -0.408 68.449 68.868 -0.018 0.000 0.869 67 T HN 0.736 nan 8.240 nan 0.000 0.466 68 D N 1.016 121.427 120.400 0.018 0.000 2.144 68 D HA -0.080 4.560 4.640 0.001 0.000 0.199 68 D C 2.129 178.465 176.300 0.059 0.000 0.984 68 D CA 1.409 55.432 54.000 0.038 0.000 0.834 68 D CB -0.340 40.484 40.800 0.040 0.000 0.955 68 D HN 0.395 nan 8.370 nan 0.000 0.465 69 T N -0.297 114.297 114.554 0.067 0.000 2.821 69 T HA -0.127 4.224 4.350 0.001 0.000 0.267 69 T C 1.854 176.633 174.700 0.132 0.000 1.046 69 T CA 0.943 63.109 62.100 0.110 0.000 1.139 69 T CB -0.186 68.768 68.868 0.144 0.000 0.871 69 T HN 0.270 nan 8.240 nan 0.000 0.454 70 Q N 0.679 120.519 119.800 0.067 0.000 2.084 70 Q HA -0.101 4.239 4.340 0.001 0.000 0.202 70 Q C 2.411 178.443 176.000 0.053 0.000 0.978 70 Q CA 1.178 57.015 55.803 0.058 0.000 0.844 70 Q CB -0.156 28.438 28.738 -0.239 0.000 0.898 70 Q HN 0.431 nan 8.270 nan 0.000 0.426 71 K N 0.761 121.172 120.400 0.019 0.000 2.026 71 K HA -0.183 4.137 4.320 0.001 0.000 0.208 71 K C 1.643 178.286 176.600 0.072 0.000 1.048 71 K CA 1.425 57.725 56.287 0.021 0.000 0.929 71 K CB 0.020 32.566 32.500 0.076 0.000 0.713 71 K HN 0.128 nan 8.250 nan 0.000 0.439 72 N N 0.412 119.186 118.700 0.123 0.000 2.149 72 N HA -0.126 4.615 4.740 0.001 0.000 0.188 72 N C 1.670 177.213 175.510 0.055 0.000 1.019 72 N CA 1.831 54.972 53.050 0.152 0.000 0.857 72 N CB -0.735 37.818 38.487 0.110 0.000 0.997 72 N HN 0.278 nan 8.380 nan 0.000 0.426 73 T N 0.818 115.342 114.554 -0.049 0.000 2.788 73 T HA -0.040 4.311 4.350 0.001 0.000 0.268 73 T C 2.167 176.604 174.700 -0.438 0.000 1.044 73 T CA 0.659 62.550 62.100 -0.348 0.000 1.139 73 T CB -0.275 68.355 68.868 -0.397 0.000 0.867 73 T HN -0.015 nan 8.240 nan 0.000 0.454 74 V N 0.373 120.145 119.914 -0.237 0.000 2.295 74 V HA -0.188 3.933 4.120 0.001 0.000 0.246 74 V C 2.145 178.227 176.094 -0.021 0.000 1.049 74 V CA 1.629 63.819 62.300 -0.182 0.000 1.024 74 V CB -0.728 30.938 31.823 -0.261 0.000 0.648 74 V HN 0.471 nan 8.190 nan 0.000 0.447 75 Y N 0.478 120.833 120.300 0.092 0.000 2.242 75 Y HA -0.063 4.488 4.550 0.001 0.000 0.291 75 Y C 2.490 178.464 175.900 0.123 0.000 1.137 75 Y CA 1.007 59.171 58.100 0.106 0.000 1.181 75 Y CB -1.068 37.429 38.460 0.061 0.000 0.989 75 Y HN 0.183 nan 8.280 nan 0.000 0.527 76 A N -0.295 122.659 122.820 0.223 0.000 1.902 76 A HA -0.163 4.158 4.320 0.001 0.000 0.217 76 A C 2.179 179.966 177.584 0.338 0.000 1.181 76 A CA 1.356 53.517 52.037 0.206 0.000 0.623 76 A CB -1.316 17.754 19.000 0.116 0.000 0.818 76 A HN 0.507 nan 8.150 nan 0.000 0.443 77 F N -0.131 119.854 119.950 0.059 0.000 2.234 77 F HA -0.135 4.393 4.527 0.001 0.000 0.299 77 F C 2.826 178.796 175.800 0.283 0.000 1.087 77 F CA 0.263 58.316 58.000 0.088 0.000 1.340 77 F CB -0.046 38.921 39.000 -0.054 0.000 1.031 77 F HN 0.331 nan 8.300 nan 0.000 0.500 78 A N 0.491 123.620 122.820 0.515 0.000 1.972 78 A HA -0.266 4.055 4.320 0.001 0.000 0.219 78 A C 1.977 179.724 177.584 0.272 0.000 1.169 78 A CA 1.707 53.958 52.037 0.356 0.000 0.635 78 A CB -0.679 18.455 19.000 0.223 0.000 0.810 78 A HN 0.272 nan 8.150 nan 0.000 0.446 79 R N 0.828 121.460 120.500 0.220 0.000 2.127 79 R HA -0.145 4.196 4.340 0.001 0.000 0.238 79 R C 0.830 177.184 176.300 0.090 0.000 1.134 79 R CA 2.075 58.252 56.100 0.128 0.000 0.975 79 R CB -0.588 29.780 30.300 0.113 0.000 0.865 79 R HN 0.504 nan 8.270 nan 0.000 0.447 80 D N -0.274 120.194 120.400 0.113 0.000 2.363 80 D HA 0.132 4.773 4.640 0.001 0.000 0.220 80 D C 0.650 176.984 176.300 0.057 0.000 0.994 80 D CA 1.194 55.227 54.000 0.056 0.000 0.890 80 D CB -0.015 40.794 40.800 0.015 0.000 0.906 80 D HN 0.452 nan 8.370 nan 0.000 0.530 81 G N 1.181 110.046 108.800 0.108 0.000 2.787 81 G HA2 -0.053 3.907 3.960 0.001 0.000 0.685 81 G HA3 -0.053 3.907 3.960 0.001 0.000 0.685 81 G C -0.633 174.358 174.900 0.152 0.000 1.437 81 G CA -0.469 44.624 45.100 -0.011 0.000 0.872 81 G HN 0.220 nan 8.290 nan 0.000 0.566 82 F N -2.390 117.525 119.950 -0.058 0.000 2.615 82 F HA 0.822 5.350 4.527 0.001 0.000 0.312 82 F C 0.779 176.566 175.800 -0.023 0.000 1.119 82 F CA -0.449 57.542 58.000 -0.015 0.000 0.979 82 F CB 0.792 39.806 39.000 0.022 0.000 1.266 82 F HN 1.201 nan 8.300 nan 0.000 0.444 83 A N 1.347 124.234 122.820 0.111 0.000 1.877 83 A HA 0.272 4.593 4.320 0.001 0.000 0.216 83 A C 1.024 178.671 177.584 0.104 0.000 1.186 83 A CA 2.065 54.137 52.037 0.059 0.000 0.620 83 A CB -0.820 18.234 19.000 0.090 0.000 0.822 83 A HN 1.135 nan 8.150 nan 0.000 0.443 84 T N -6.489 108.193 114.554 0.213 0.000 2.841 84 T HA 0.458 4.808 4.350 0.001 0.000 0.296 84 T C 0.635 175.477 174.700 0.237 0.000 1.166 84 T CA 0.223 62.443 62.100 0.200 0.000 1.007 84 T CB 1.151 70.130 68.868 0.186 0.000 1.253 84 T HN -0.019 nan 8.240 nan 0.000 0.511 85 T N 0.892 115.515 114.554 0.114 0.000 2.746 85 T HA -0.077 4.274 4.350 0.001 0.000 0.267 85 T C 1.630 176.282 174.700 -0.079 0.000 1.039 85 T CA 2.002 64.113 62.100 0.019 0.000 1.142 85 T CB -0.431 68.393 68.868 -0.074 0.000 0.866 85 T HN 0.769 nan 8.240 nan 0.000 0.444 86 E N 1.143 121.185 120.200 -0.263 0.000 2.077 86 E HA -0.107 4.243 4.350 0.001 0.000 0.193 86 E C 2.254 178.651 176.600 -0.339 0.000 0.989 86 E CA 1.055 57.149 56.400 -0.509 0.000 0.800 86 E CB -0.149 28.716 29.700 -1.391 0.000 0.746 86 E HN 0.580 nan 8.360 nan 0.000 0.452 87 E N -0.517 119.580 120.200 -0.173 0.000 2.204 87 E HA -0.147 4.204 4.350 0.001 0.000 0.194 87 E C 1.605 178.213 176.600 0.014 0.000 0.989 87 E CA 0.470 56.862 56.400 -0.014 0.000 0.824 87 E CB -0.112 29.656 29.700 0.113 0.000 0.756 87 E HN 0.195 nan 8.360 nan 0.000 0.477 88 F N 1.318 121.174 119.950 -0.156 0.000 2.113 88 F HA -0.122 4.405 4.527 0.001 0.000 0.297 88 F C 1.772 177.425 175.800 -0.245 0.000 1.103 88 F CA 1.214 59.046 58.000 -0.280 0.000 1.248 88 F CB -0.171 38.425 39.000 -0.673 0.000 0.999 88 F HN -0.083 nan 8.300 nan 0.000 0.475 89 L N -0.457 120.621 121.223 -0.242 0.000 2.083 89 L HA -0.235 4.106 4.340 0.001 0.000 0.209 89 L C 2.517 179.174 176.870 -0.356 0.000 1.083 89 L CA 1.067 55.724 54.840 -0.305 0.000 0.752 89 L CB -0.858 41.122 42.059 -0.132 0.000 0.899 89 L HN 0.209 nan 8.230 nan 0.000 0.433 90 L N -0.437 120.633 121.223 -0.255 0.000 2.046 90 L HA -0.231 4.110 4.340 0.001 0.000 0.208 90 L C 2.894 179.596 176.870 -0.279 0.000 1.077 90 L CA 1.278 55.981 54.840 -0.227 0.000 0.747 90 L CB -0.476 41.509 42.059 -0.124 0.000 0.896 90 L HN 0.252 nan 8.230 nan 0.000 0.432 91 R N 0.418 120.758 120.500 -0.267 0.000 2.073 91 R HA -0.180 4.161 4.340 0.001 0.000 0.234 91 R C 2.358 178.513 176.300 -0.240 0.000 1.134 91 R CA 1.473 57.414 56.100 -0.266 0.000 0.952 91 R CB -0.259 29.863 30.300 -0.297 0.000 0.850 91 R HN 0.281 nan 8.270 nan 0.000 0.433 92 L N -0.377 120.625 121.223 -0.368 0.000 2.012 92 L HA -0.126 4.215 4.340 0.001 0.000 0.210 92 L C 2.624 179.068 176.870 -0.710 0.000 1.073 92 L CA 1.589 56.158 54.840 -0.451 0.000 0.748 92 L CB -0.848 40.842 42.059 -0.615 0.000 0.891 92 L HN 0.470 nan 8.230 nan 0.000 0.431 93 G N -0.032 108.065 108.800 -1.171 0.000 2.446 93 G HA2 -0.259 3.702 3.960 0.001 0.000 0.217 93 G HA3 -0.259 3.702 3.960 0.001 0.000 0.217 93 G C 1.665 176.172 174.900 -0.655 0.000 1.168 93 G CA 0.750 44.858 45.100 -1.655 0.000 0.771 93 G HN 0.315 nan 8.290 nan 0.000 0.551 94 K N -0.479 119.692 120.400 -0.381 0.000 2.097 94 K HA -0.105 4.216 4.320 0.001 0.000 0.206 94 K C 2.212 178.716 176.600 -0.160 0.000 1.049 94 K CA 1.279 57.447 56.287 -0.199 0.000 0.933 94 K CB -0.276 32.130 32.500 -0.157 0.000 0.717 94 K HN 0.514 nan 8.250 nan 0.000 0.442 95 H N 0.294 119.204 119.070 -0.267 0.000 2.290 95 H HA -0.142 4.415 4.556 0.001 0.000 0.298 95 H C 1.640 176.808 175.328 -0.267 0.000 1.087 95 H CA 1.968 57.849 56.048 -0.279 0.000 1.291 95 H CB -0.199 29.383 29.762 -0.299 0.000 1.369 95 H HN 0.076 nan 8.280 nan 0.000 0.492 96 F N 0.379 120.237 119.950 -0.153 0.000 2.146 96 F HA -0.113 4.415 4.527 0.001 0.000 0.298 96 F C 2.968 178.807 175.800 0.066 0.000 1.096 96 F CA 1.657 59.674 58.000 0.027 0.000 1.275 96 F CB -1.078 38.088 39.000 0.276 0.000 1.008 96 F HN 0.419 nan 8.300 nan 0.000 0.480 97 T N -2.169 112.499 114.554 0.191 0.000 2.821 97 T HA -0.149 4.202 4.350 0.001 0.000 0.267 97 T C 1.623 176.303 174.700 -0.034 0.000 1.046 97 T CA 1.531 63.700 62.100 0.116 0.000 1.139 97 T CB -0.480 68.458 68.868 0.116 0.000 0.871 97 T HN 0.336 nan 8.240 nan 0.000 0.454 98 E N 0.796 120.926 120.200 -0.116 0.000 2.371 98 E HA 0.189 4.540 4.350 0.001 0.000 0.194 98 E C 2.278 178.695 176.600 -0.305 0.000 1.012 98 E CA 0.377 56.672 56.400 -0.176 0.000 0.860 98 E CB -0.179 29.429 29.700 -0.153 0.000 0.811 98 E HN 0.683 nan 8.360 nan 0.000 0.502 99 G N 0.175 108.696 108.800 -0.465 0.000 2.777 99 G HA2 0.016 3.977 3.960 0.001 0.000 0.211 99 G HA3 0.016 3.977 3.960 0.001 0.000 0.211 99 G C 0.052 174.226 174.900 -1.211 0.000 1.149 99 G CA -0.019 44.572 45.100 -0.847 0.000 0.785 99 G HN 0.003 nan 8.290 nan 0.000 0.536 100 F N 0.325 120.013 119.950 -0.438 0.000 2.562 100 F HA 0.360 4.887 4.527 0.001 0.000 0.319 100 F C 0.190 175.538 175.800 -0.754 0.000 1.154 100 F CA -1.359 56.156 58.000 -0.807 0.000 0.931 100 F CB 1.921 40.311 39.000 -1.017 0.000 1.198 100 F HN -0.167 nan 8.300 nan 0.000 0.444 101 D N 1.794 121.874 120.400 -0.534 0.000 2.182 101 D HA -0.198 4.443 4.640 0.001 0.000 0.201 101 D C 1.846 178.052 176.300 -0.155 0.000 0.986 101 D CA 1.744 55.595 54.000 -0.249 0.000 0.847 101 D CB -0.111 40.633 40.800 -0.092 0.000 0.942 101 D HN 0.773 nan 8.370 nan 0.000 0.467 102 W N 0.702 121.957 121.300 -0.076 0.000 2.905 102 W HA 0.203 4.864 4.660 0.001 0.000 0.251 102 W C 0.241 176.667 176.519 -0.155 0.000 1.305 102 W CA -0.283 56.956 57.345 -0.177 0.000 1.465 102 W CB -0.574 28.634 29.460 -0.420 0.000 1.122 102 W HN -0.347 nan 8.180 nan 0.000 0.659 103 V N 3.485 123.279 119.914 -0.199 0.000 2.353 103 V HA 0.094 4.214 4.120 0.001 0.000 0.264 103 V C 1.311 177.433 176.094 0.046 0.000 1.049 103 V CA 0.674 62.991 62.300 0.027 0.000 0.896 103 V CB 0.490 32.385 31.823 0.121 0.000 1.025 103 V HN 0.336 nan 8.190 nan 0.000 0.475 104 T N 0.915 115.508 114.554 0.066 0.000 3.060 104 T HA 0.488 4.838 4.350 0.001 0.000 0.249 104 T C 0.787 175.552 174.700 0.108 0.000 1.079 104 T CA 0.490 62.628 62.100 0.064 0.000 1.013 104 T CB 0.561 69.453 68.868 0.041 0.000 0.975 104 T HN 0.943 nan 8.240 nan 0.000 0.518 105 G N -1.112 107.786 108.800 0.163 0.000 2.364 105 G HA2 0.587 4.548 3.960 0.001 0.000 0.286 105 G HA3 0.587 4.548 3.960 0.001 0.000 0.286 105 G C -0.585 174.431 174.900 0.193 0.000 1.241 105 G CA -0.116 45.113 45.100 0.215 0.000 0.887 105 G HN 0.940 nan 8.290 nan 0.000 0.484 106 G N -1.309 107.503 108.800 0.020 0.000 2.323 106 G HA2 0.600 4.561 3.960 0.001 0.000 0.291 106 G HA3 0.600 4.561 3.960 0.001 0.000 0.291 106 G C -1.760 172.714 174.900 -0.710 0.000 1.278 106 G CA -0.053 44.727 45.100 -0.534 0.000 0.860 106 G HN 0.872 nan 8.290 nan 0.000 0.504 107 R N -0.137 119.679 120.500 -1.140 0.000 2.510 107 R HA 0.455 4.795 4.340 0.001 0.000 0.294 107 R C -1.675 174.119 176.300 -0.843 0.000 1.056 107 R CA -0.760 54.943 56.100 -0.661 0.000 0.918 107 R CB 1.113 31.185 30.300 -0.379 0.000 1.187 107 R HN 0.537 nan 8.270 nan 0.000 0.437 108 W N 3.544 124.780 121.300 -0.107 0.000 2.587 108 W HA 0.688 5.348 4.660 0.001 0.000 0.324 108 W C -0.570 175.870 176.519 -0.132 0.000 1.040 108 W CA -0.781 56.490 57.345 -0.123 0.000 1.222 108 W CB 2.218 31.609 29.460 -0.115 0.000 1.381 108 W HN 0.627 nan 8.180 nan 0.000 0.483 109 A N 1.933 124.763 122.820 0.017 0.000 2.527 109 A HA 1.017 5.338 4.320 0.001 0.000 0.293 109 A C -1.441 176.113 177.584 -0.051 0.000 1.117 109 A CA -0.620 51.392 52.037 -0.042 0.000 0.723 109 A CB 1.906 20.855 19.000 -0.086 0.000 1.313 109 A HN 0.790 nan 8.150 nan 0.000 0.411 110 A N 0.195 122.960 122.820 -0.092 0.000 2.604 110 A HA 0.700 5.021 4.320 0.001 0.000 0.295 110 A C -1.287 176.175 177.584 -0.203 0.000 1.067 110 A CA -0.454 51.508 52.037 -0.125 0.000 0.683 110 A CB 1.168 20.105 19.000 -0.105 0.000 1.281 110 A HN 0.786 nan 8.150 nan 0.000 0.407 111 Q N 0.523 120.145 119.800 -0.297 0.000 2.309 111 Q HA 0.544 4.885 4.340 0.001 0.000 0.264 111 Q C -0.830 174.698 176.000 -0.787 0.000 1.008 111 Q CA -0.493 55.020 55.803 -0.484 0.000 0.853 111 Q CB 2.395 30.850 28.738 -0.472 0.000 1.314 111 Q HN 0.704 nan 8.270 nan 0.000 0.448 112 Q N 2.723 122.029 119.800 -0.824 0.000 2.331 112 Q HA 0.427 4.767 4.340 0.001 0.000 0.267 112 Q C -1.601 173.743 176.000 -1.093 0.000 1.006 112 Q CA -0.442 54.851 55.803 -0.850 0.000 0.818 112 Q CB 0.921 29.287 28.738 -0.619 0.000 1.276 112 Q HN 0.507 nan 8.270 nan 0.000 0.450 113 F N 3.193 122.901 119.950 -0.404 0.000 2.421 113 F HA 0.458 4.986 4.527 0.001 0.000 0.337 113 F C -0.341 175.211 175.800 -0.413 0.000 1.105 113 F CA -0.824 56.935 58.000 -0.402 0.000 1.049 113 F CB 0.921 39.815 39.000 -0.177 0.000 1.139 113 F HN 0.438 nan 8.300 nan 0.000 0.479 114 F N 0.959 120.957 119.950 0.080 0.000 2.379 114 F HA 0.433 4.961 4.527 0.001 0.000 0.332 114 F C -0.660 175.083 175.800 -0.095 0.000 1.096 114 F CA -0.738 57.298 58.000 0.060 0.000 1.105 114 F CB 0.987 40.019 39.000 0.052 0.000 1.189 114 F HN 0.369 nan 8.300 nan 0.000 0.515 115 W N 1.531 122.993 121.300 0.270 0.000 2.915 115 W HA 0.415 5.076 4.660 0.001 0.000 0.337 115 W C -1.136 175.521 176.519 0.230 0.000 1.102 115 W CA -0.599 56.860 57.345 0.191 0.000 1.224 115 W CB 1.476 30.969 29.460 0.055 0.000 1.416 115 W HN 0.280 nan 8.180 nan 0.000 0.503 116 D N 1.537 122.217 120.400 0.466 0.000 2.340 116 D HA 0.400 5.041 4.640 0.001 0.000 0.240 116 D C -0.126 176.422 176.300 0.414 0.000 1.001 116 D CA -0.895 53.318 54.000 0.355 0.000 0.888 116 D CB 1.647 42.571 40.800 0.206 0.000 1.310 116 D HN 0.136 nan 8.370 nan 0.000 0.474 117 R N 0.637 121.313 120.500 0.293 0.000 2.641 117 R HA 0.386 4.727 4.340 0.001 0.000 0.269 117 R C 0.155 176.485 176.300 0.049 0.000 1.074 117 R CA -0.348 55.809 56.100 0.096 0.000 1.133 117 R CB 0.887 31.193 30.300 0.010 0.000 1.029 117 R HN 0.331 nan 8.270 nan 0.000 0.488 118 I N 3.557 124.104 120.570 -0.038 0.000 2.312 118 I HA -0.021 4.149 4.170 0.001 0.000 0.291 118 I C -0.006 176.107 176.117 -0.005 0.000 1.031 118 I CA -0.168 61.126 61.300 -0.010 0.000 1.293 118 I CB 0.625 38.594 38.000 -0.052 0.000 1.403 118 I HN 0.683 nan 8.210 nan 0.000 0.484 119 N N 4.869 123.574 118.700 0.009 0.000 2.716 119 N HA -0.256 4.485 4.740 0.001 0.000 0.250 119 N C 0.308 175.813 175.510 -0.009 0.000 1.033 119 N CA 1.366 54.418 53.050 0.004 0.000 0.727 119 N CB -1.103 37.386 38.487 0.004 0.000 0.950 119 N HN 0.871 nan 8.380 nan 0.000 0.541 120 D N -1.645 118.750 120.400 -0.009 0.000 2.911 120 D HA -0.246 4.395 4.640 0.001 0.000 0.227 120 D C -0.027 176.228 176.300 -0.074 0.000 1.164 120 D CA 1.163 55.147 54.000 -0.027 0.000 0.782 120 D CB -0.931 39.854 40.800 -0.026 0.000 1.094 120 D HN 0.637 nan 8.370 nan 0.000 0.425 121 H N 0.311 119.258 119.070 -0.205 0.000 2.871 121 H HA 0.043 4.599 4.556 0.001 0.000 0.355 121 H C 0.922 176.022 175.328 -0.379 0.000 1.092 121 H CA 0.871 56.735 56.048 -0.306 0.000 1.420 121 H CB 0.958 30.493 29.762 -0.378 0.000 1.400 121 H HN 0.083 nan 8.280 nan 0.000 0.604 122 D N 1.030 121.180 120.400 -0.416 0.000 2.178 122 D HA -0.125 4.516 4.640 0.001 0.000 0.202 122 D C 1.033 177.266 176.300 -0.111 0.000 0.974 122 D CA 1.425 55.297 54.000 -0.213 0.000 0.841 122 D CB 0.084 40.755 40.800 -0.214 0.000 0.953 122 D HN 0.743 nan 8.370 nan 0.000 0.478 123 H N -2.617 116.461 119.070 0.012 0.000 3.038 123 H HA 0.665 5.222 4.556 0.001 0.000 0.238 123 H C -0.897 174.184 175.328 -0.411 0.000 1.246 123 H CA -0.487 55.437 56.048 -0.207 0.000 0.966 123 H CB -0.230 29.365 29.762 -0.279 0.000 2.394 123 H HN -0.059 nan 8.280 nan 0.000 0.633 124 A N 1.299 123.559 122.820 -0.934 0.000 2.359 124 A HA 0.649 4.970 4.320 0.001 0.000 0.303 124 A C -1.655 175.473 177.584 -0.760 0.000 1.066 124 A CA -0.479 51.126 52.037 -0.721 0.000 0.730 124 A CB 1.276 19.703 19.000 -0.954 0.000 1.211 124 A HN 0.208 nan 8.150 nan 0.000 0.439 125 F N 0.578 120.544 119.950 0.027 0.000 2.650 125 F HA 0.778 5.306 4.527 0.001 0.000 0.320 125 F C 0.561 176.578 175.800 0.362 0.000 1.091 125 F CA -0.570 57.547 58.000 0.195 0.000 0.962 125 F CB 2.288 41.424 39.000 0.228 0.000 1.363 125 F HN 0.604 nan 8.300 nan 0.000 0.482 126 S N 0.556 116.634 115.700 0.630 0.000 2.548 126 S HA 0.631 5.102 4.470 0.001 0.000 0.286 126 S C -1.038 173.678 174.600 0.193 0.000 1.098 126 S CA -1.100 57.341 58.200 0.402 0.000 0.930 126 S CB 2.192 65.504 63.200 0.186 0.000 1.070 126 S HN 0.590 nan 8.310 nan 0.000 0.480 127 R N 1.674 121.984 120.500 -0.317 0.000 2.438 127 R HA 0.243 4.584 4.340 0.001 0.000 0.287 127 R C -0.547 175.588 176.300 -0.274 0.000 1.077 127 R CA -0.206 55.457 56.100 -0.729 0.000 1.034 127 R CB 0.393 30.104 30.300 -0.983 0.000 0.993 127 R HN 0.791 nan 8.270 nan 0.000 0.459 128 N N 2.629 121.221 118.700 -0.180 0.000 2.527 128 N HA 0.070 4.810 4.740 0.001 0.000 0.236 128 N C -0.353 175.153 175.510 -0.006 0.000 0.999 128 N CA -0.101 52.939 53.050 -0.017 0.000 0.935 128 N CB 0.704 39.244 38.487 0.087 0.000 1.132 128 N HN 0.391 nan 8.380 nan 0.000 0.511 129 K N 1.228 121.606 120.400 -0.037 0.000 2.387 129 K HA 0.155 4.476 4.320 0.001 0.000 0.198 129 K C 0.735 177.354 176.600 0.031 0.000 1.022 129 K CA -0.028 56.246 56.287 -0.021 0.000 1.128 129 K CB 0.407 32.864 32.500 -0.072 0.000 0.853 129 K HN 0.348 nan 8.250 nan 0.000 0.523 130 S N 1.588 117.318 115.700 0.050 0.000 2.547 130 S HA -0.097 4.374 4.470 0.001 0.000 0.235 130 S C 0.288 174.936 174.600 0.080 0.000 0.980 130 S CA 0.704 58.932 58.200 0.047 0.000 0.941 130 S CB -0.279 62.939 63.200 0.030 0.000 0.763 130 S HN 0.530 nan 8.310 nan 0.000 0.532 131 E N -1.346 118.946 120.200 0.154 0.000 2.409 131 E HA 0.527 4.878 4.350 0.001 0.000 0.280 131 E C -1.934 174.834 176.600 0.280 0.000 1.079 131 E CA -0.953 55.569 56.400 0.204 0.000 0.840 131 E CB 1.202 31.047 29.700 0.242 0.000 1.309 131 E HN -0.116 nan 8.360 nan 0.000 0.447 132 V N 1.013 121.066 119.914 0.231 0.000 2.638 132 V HA 0.503 4.624 4.120 0.001 0.000 0.306 132 V C -0.397 175.766 176.094 0.116 0.000 1.052 132 V CA -0.788 61.586 62.300 0.124 0.000 0.885 132 V CB 1.768 33.651 31.823 0.099 0.000 0.999 132 V HN 0.696 nan 8.190 nan 0.000 0.424 133 R N 2.665 123.131 120.500 -0.056 0.000 2.428 133 R HA 0.737 5.078 4.340 0.001 0.000 0.294 133 R C -0.244 175.951 176.300 -0.175 0.000 1.000 133 R CA -0.079 56.005 56.100 -0.027 0.000 0.960 133 R CB 1.546 31.678 30.300 -0.281 0.000 1.076 133 R HN 0.900 nan 8.270 nan 0.000 0.475 134 T N 0.184 114.676 114.554 -0.104 0.000 2.916 134 T HA 0.836 5.187 4.350 0.001 0.000 0.292 134 T C -0.930 173.661 174.700 -0.183 0.000 1.055 134 T CA -0.871 61.132 62.100 -0.162 0.000 1.009 134 T CB 1.999 70.790 68.868 -0.128 0.000 1.118 134 T HN 0.682 nan 8.240 nan 0.000 0.497 135 A N 1.118 123.829 122.820 -0.181 0.000 2.488 135 A HA 0.740 5.061 4.320 0.001 0.000 0.298 135 A C -1.320 176.170 177.584 -0.157 0.000 1.044 135 A CA -0.765 51.163 52.037 -0.182 0.000 0.693 135 A CB 1.797 20.692 19.000 -0.175 0.000 1.272 135 A HN 1.017 nan 8.150 nan 0.000 0.402 136 V N 2.328 122.142 119.914 -0.167 0.000 2.686 136 V HA 0.622 4.742 4.120 0.001 0.000 0.306 136 V C -1.082 174.946 176.094 -0.109 0.000 1.065 136 V CA -0.449 61.769 62.300 -0.136 0.000 0.894 136 V CB 1.601 33.315 31.823 -0.182 0.000 1.004 136 V HN 0.986 nan 8.190 nan 0.000 0.424 137 L N 3.985 125.200 121.223 -0.013 0.000 2.362 137 L HA 0.730 5.070 4.340 0.001 0.000 0.275 137 L C -0.487 176.465 176.870 0.136 0.000 0.998 137 L CA 0.258 55.131 54.840 0.056 0.000 0.820 137 L CB 1.849 43.971 42.059 0.105 0.000 1.270 137 L HN 0.717 nan 8.230 nan 0.000 0.415 138 E N 5.347 125.603 120.200 0.092 0.000 2.234 138 E HA 0.506 4.857 4.350 0.001 0.000 0.266 138 E C -1.290 175.420 176.600 0.183 0.000 0.877 138 E CA -0.559 55.908 56.400 0.113 0.000 0.758 138 E CB 2.375 32.088 29.700 0.021 0.000 1.170 138 E HN 0.574 nan 8.360 nan 0.000 0.415 139 I N 1.716 122.451 120.570 0.275 0.000 2.404 139 I HA 0.232 4.402 4.170 0.001 0.000 0.293 139 I C -0.215 176.003 176.117 0.167 0.000 0.992 139 I CA -0.443 60.999 61.300 0.236 0.000 1.149 139 I CB 1.936 40.123 38.000 0.311 0.000 1.315 139 I HN 0.271 nan 8.210 nan 0.000 0.446 140 S N 4.511 120.281 115.700 0.116 0.000 2.652 140 S HA 0.642 5.113 4.470 0.001 0.000 0.252 140 S C 0.178 174.816 174.600 0.063 0.000 1.219 140 S CA 0.296 58.544 58.200 0.079 0.000 1.151 140 S CB 0.414 63.647 63.200 0.054 0.000 1.080 140 S HN 1.133 nan 8.310 nan 0.000 0.481 141 G N 3.846 112.682 108.800 0.061 0.000 2.543 141 G HA2 -0.332 3.628 3.960 0.001 0.000 0.286 141 G HA3 -0.332 3.628 3.960 0.001 0.000 0.286 141 G C 1.044 175.968 174.900 0.040 0.000 1.153 141 G CA 0.778 45.902 45.100 0.041 0.000 0.968 141 G HN 1.741 nan 8.290 nan 0.000 0.544 142 S N 0.448 116.167 115.700 0.031 0.000 2.548 142 S HA 0.346 4.817 4.470 0.001 0.000 0.215 142 S C 0.683 175.307 174.600 0.040 0.000 0.976 142 S CA 1.223 59.440 58.200 0.027 0.000 0.908 142 S CB 0.426 63.636 63.200 0.018 0.000 0.781 142 S HN 0.778 nan 8.310 nan 0.000 0.519 143 E N 1.494 121.726 120.200 0.053 0.000 2.259 143 E HA 0.188 4.539 4.350 0.001 0.000 0.281 143 E C -0.942 175.711 176.600 0.088 0.000 1.037 143 E CA -0.127 56.316 56.400 0.071 0.000 0.854 143 E CB 0.528 30.274 29.700 0.077 0.000 1.051 143 E HN 0.442 nan 8.360 nan 0.000 0.409 144 Q N 2.134 121.986 119.800 0.087 0.000 2.357 144 Q HA 0.509 4.850 4.340 0.001 0.000 0.266 144 Q C -1.260 174.794 176.000 0.091 0.000 1.021 144 Q CA -0.608 55.246 55.803 0.085 0.000 0.784 144 Q CB 2.118 30.892 28.738 0.060 0.000 1.243 144 Q HN 0.502 nan 8.270 nan 0.000 0.465 145 A N 3.976 126.841 122.820 0.075 0.000 2.318 145 A HA 0.749 5.070 4.320 0.001 0.000 0.324 145 A C -0.750 176.799 177.584 -0.057 0.000 1.170 145 A CA -0.530 51.501 52.037 -0.011 0.000 0.810 145 A CB 0.639 19.579 19.000 -0.101 0.000 1.198 145 A HN 0.765 nan 8.150 nan 0.000 0.484 146 I N 2.452 123.006 120.570 -0.027 0.000 2.465 146 I HA 0.429 4.600 4.170 0.001 0.000 0.291 146 I C -0.936 175.115 176.117 -0.109 0.000 1.014 146 I CA -0.888 60.408 61.300 -0.006 0.000 1.093 146 I CB 2.213 40.325 38.000 0.187 0.000 1.267 146 I HN 0.293 nan 8.210 nan 0.000 0.431 147 V N 5.468 125.226 119.914 -0.260 0.000 2.407 147 V HA 0.650 4.771 4.120 0.001 0.000 0.291 147 V C 0.198 176.019 176.094 -0.455 0.000 1.018 147 V CA -0.415 61.622 62.300 -0.438 0.000 0.842 147 V CB 1.525 33.003 31.823 -0.576 0.000 0.996 147 V HN 0.848 nan 8.190 nan 0.000 0.426 148 A N 3.730 126.097 122.820 -0.754 0.000 2.281 148 A HA 1.042 5.363 4.320 0.001 0.000 0.329 148 A C 0.302 177.071 177.584 -1.358 0.000 1.122 148 A CA 0.081 51.641 52.037 -0.795 0.000 0.850 148 A CB 1.688 20.402 19.000 -0.476 0.000 1.207 148 A HN 1.282 nan 8.150 nan 0.000 0.495 149 G N -1.158 107.109 108.800 -0.890 0.000 2.550 149 G HA2 0.534 4.495 3.960 0.001 0.000 0.293 149 G HA3 0.534 4.495 3.960 0.001 0.000 0.293 149 G C -1.739 173.154 174.900 -0.011 0.000 1.402 149 G CA -0.254 44.436 45.100 -0.684 0.000 0.784 149 G HN 1.150 nan 8.290 nan 0.000 0.482 150 I N 0.052 120.722 120.570 0.167 0.000 2.686 150 I HA 0.700 4.871 4.170 0.001 0.000 0.295 150 I C -0.914 175.293 176.117 0.151 0.000 1.114 150 I CA -0.817 60.648 61.300 0.275 0.000 1.038 150 I CB 2.178 40.369 38.000 0.318 0.000 1.238 150 I HN 0.872 nan 8.210 nan 0.000 0.420 151 E N 4.400 124.677 120.200 0.129 0.000 2.449 151 E HA 0.557 4.908 4.350 0.001 0.000 0.278 151 E C 0.136 176.776 176.600 0.067 0.000 0.992 151 E CA -0.583 55.860 56.400 0.071 0.000 0.807 151 E CB 1.752 31.480 29.700 0.046 0.000 1.350 151 E HN 0.901 nan 8.360 nan 0.000 0.462 152 G N 0.371 109.187 108.800 0.026 0.000 2.155 152 G HA2 -0.274 3.687 3.960 0.001 0.000 0.257 152 G HA3 -0.274 3.687 3.960 0.001 0.000 0.257 152 G C -0.244 174.659 174.900 0.004 0.000 0.983 152 G CA 0.543 45.651 45.100 0.014 0.000 0.676 152 G HN 0.414 nan 8.290 nan 0.000 0.528 153 L N 2.661 123.881 121.223 -0.006 0.000 2.288 153 L HA 0.619 4.960 4.340 0.001 0.000 0.283 153 L C 0.552 177.361 176.870 -0.102 0.000 1.072 153 L CA -0.390 54.431 54.840 -0.032 0.000 0.862 153 L CB 0.411 42.460 42.059 -0.018 0.000 1.245 153 L HN 0.084 nan 8.230 nan 0.000 0.432 154 T N 4.745 119.238 114.554 -0.101 0.000 2.832 154 T HA 0.542 4.893 4.350 0.001 0.000 0.296 154 T C -0.053 174.539 174.700 -0.180 0.000 0.968 154 T CA -0.145 61.870 62.100 -0.141 0.000 1.107 154 T CB 0.867 69.676 68.868 -0.098 0.000 0.916 154 T HN 0.505 nan 8.240 nan 0.000 0.517 155 V N 2.072 121.813 119.914 -0.288 0.000 3.040 155 V HA 0.913 5.033 4.120 0.001 0.000 0.312 155 V C -0.916 175.044 176.094 -0.223 0.000 1.115 155 V CA -1.210 60.891 62.300 -0.332 0.000 0.998 155 V CB 2.064 33.453 31.823 -0.724 0.000 1.042 155 V HN 0.847 nan 8.190 nan 0.000 0.433 156 L N 1.232 122.455 121.223 -0.000 0.000 2.549 156 L HA 0.648 4.989 4.340 0.001 0.000 0.259 156 L C -1.197 175.750 176.870 0.129 0.000 0.934 156 L CA -0.509 54.360 54.840 0.048 0.000 0.865 156 L CB 2.224 44.197 42.059 -0.143 0.000 1.352 156 L HN 0.820 nan 8.230 nan 0.000 0.410 157 K N 2.204 122.636 120.400 0.053 0.000 2.323 157 K HA 0.324 4.645 4.320 0.001 0.000 0.259 157 K C 0.533 177.056 176.600 -0.127 0.000 0.947 157 K CA -0.189 56.059 56.287 -0.064 0.000 0.819 157 K CB 2.037 34.411 32.500 -0.209 0.000 1.109 157 K HN 0.760 nan 8.250 nan 0.000 0.429 158 S N 0.506 116.143 115.700 -0.104 0.000 2.489 158 S HA -0.035 4.436 4.470 0.001 0.000 0.228 158 S C 0.988 175.546 174.600 -0.069 0.000 0.995 158 S CA 0.489 58.617 58.200 -0.120 0.000 0.934 158 S CB 0.175 63.338 63.200 -0.061 0.000 0.771 158 S HN 0.643 nan 8.310 nan 0.000 0.522 159 T N -1.160 113.363 114.554 -0.051 0.000 2.711 159 T HA 0.522 4.873 4.350 0.001 0.000 0.302 159 T C -0.078 174.600 174.700 -0.037 0.000 1.373 159 T CA 0.272 62.364 62.100 -0.012 0.000 1.000 159 T CB 0.922 69.811 68.868 0.035 0.000 1.483 159 T HN 1.071 nan 8.240 nan 0.000 0.499 160 G N 1.050 109.851 108.800 0.003 0.000 2.171 160 G HA2 -0.017 3.944 3.960 0.001 0.000 0.238 160 G HA3 -0.017 3.944 3.960 0.001 0.000 0.238 160 G C -0.039 174.700 174.900 -0.267 0.000 1.039 160 G CA 0.718 45.806 45.100 -0.021 0.000 0.759 160 G HN 1.185 nan 8.290 nan 0.000 0.501 161 S N -0.794 114.781 115.700 -0.209 0.000 2.572 161 S HA 0.704 5.174 4.470 0.001 0.000 0.274 161 S C -0.521 174.024 174.600 -0.092 0.000 1.150 161 S CA -0.216 57.851 58.200 -0.221 0.000 0.944 161 S CB 1.629 64.734 63.200 -0.158 0.000 1.071 161 S HN 0.438 nan 8.310 nan 0.000 0.479 162 E N 1.942 122.097 120.200 -0.075 0.000 2.410 162 E HA 0.642 4.993 4.350 0.001 0.000 0.269 162 E C -1.857 174.826 176.600 0.138 0.000 0.937 162 E CA -0.854 55.594 56.400 0.080 0.000 0.793 162 E CB 2.045 31.832 29.700 0.145 0.000 1.314 162 E HN 0.426 nan 8.360 nan 0.000 0.447 163 F N 2.177 122.115 119.950 -0.020 0.000 3.240 163 F HA 0.272 4.799 4.527 0.001 0.000 0.370 163 F C -1.674 174.252 175.800 0.211 0.000 1.271 163 F CA -0.210 57.780 58.000 -0.016 0.000 1.224 163 F CB 0.622 39.635 39.000 0.023 0.000 1.624 163 F HN 0.634 nan 8.300 nan 0.000 0.658 164 H N 1.548 120.543 119.070 -0.126 0.000 2.960 164 H HA 0.730 5.287 4.556 0.001 0.000 0.323 164 H C 0.508 175.670 175.328 -0.276 0.000 1.326 164 H CA -1.311 54.632 56.048 -0.175 0.000 1.124 164 H CB 1.420 31.127 29.762 -0.091 0.000 1.853 164 H HN 0.778 nan 8.280 nan 0.000 0.536 165 G N -0.600 108.069 108.800 -0.218 0.000 2.159 165 G HA2 -0.263 3.698 3.960 0.001 0.000 0.256 165 G HA3 -0.263 3.698 3.960 0.001 0.000 0.256 165 G C -0.027 174.742 174.900 -0.219 0.000 0.977 165 G CA 0.269 45.265 45.100 -0.174 0.000 0.652 165 G HN 0.831 nan 8.290 nan 0.000 0.531 166 F N 0.910 120.710 119.950 -0.249 0.000 2.382 166 F HA 0.737 5.265 4.527 0.001 0.000 0.331 166 F C -0.924 174.827 175.800 -0.081 0.000 1.121 166 F CA -3.052 54.837 58.000 -0.185 0.000 1.183 166 F CB -0.329 38.514 39.000 -0.261 0.000 1.207 166 F HN 0.033 nan 8.300 nan 0.000 0.555 167 P HA 0.218 nan 4.420 nan 0.000 0.275 167 P C -1.220 176.160 177.300 0.134 0.000 1.228 167 P CA -0.487 62.653 63.100 0.067 0.000 0.786 167 P CB 0.873 32.620 31.700 0.078 0.000 0.927 168 R N 2.189 122.716 120.500 0.045 0.000 2.346 168 R HA 0.205 4.545 4.340 0.001 0.000 0.309 168 R C 0.532 176.863 176.300 0.051 0.000 1.119 168 R CA -0.605 55.541 56.100 0.077 0.000 1.112 168 R CB 0.551 30.856 30.300 0.009 0.000 1.132 168 R HN 0.575 nan 8.270 nan 0.000 0.538 169 D N 2.082 122.527 120.400 0.075 0.000 2.447 169 D HA -0.031 4.610 4.640 0.001 0.000 0.265 169 D C 0.747 177.029 176.300 -0.030 0.000 1.250 169 D CA -0.563 53.452 54.000 0.025 0.000 1.046 169 D CB 0.831 41.664 40.800 0.055 0.000 1.095 169 D HN 0.343 nan 8.370 nan 0.000 0.555 170 K N -1.086 119.226 120.400 -0.147 0.000 2.442 170 K HA -0.156 4.165 4.320 0.001 0.000 0.198 170 K C 0.450 176.825 176.600 -0.374 0.000 1.044 170 K CA 1.069 57.177 56.287 -0.299 0.000 0.948 170 K CB -0.400 31.827 32.500 -0.455 0.000 0.762 170 K HN 0.331 nan 8.250 nan 0.000 0.472 171 Y N 1.203 121.527 120.300 0.040 0.000 2.612 171 Y HA 0.227 4.778 4.550 0.001 0.000 0.250 171 Y C -0.096 175.837 175.900 0.054 0.000 1.175 171 Y CA -0.612 57.512 58.100 0.039 0.000 1.205 171 Y CB 0.788 39.267 38.460 0.032 0.000 1.201 171 Y HN -0.122 nan 8.280 nan 0.000 0.532 172 T N 0.599 115.255 114.554 0.171 0.000 2.749 172 T HA 0.237 4.588 4.350 0.001 0.000 0.295 172 T C 1.177 175.970 174.700 0.155 0.000 0.936 172 T CA 0.280 62.486 62.100 0.177 0.000 1.060 172 T CB 1.040 70.032 68.868 0.207 0.000 0.904 172 T HN 0.427 nan 8.240 nan 0.000 0.500 173 T N 0.658 115.304 114.554 0.152 0.000 2.958 173 T HA 0.213 4.564 4.350 0.001 0.000 0.256 173 T C 0.602 175.396 174.700 0.156 0.000 0.983 173 T CA -0.489 61.688 62.100 0.128 0.000 0.924 173 T CB -0.088 68.836 68.868 0.094 0.000 1.136 173 T HN 0.315 nan 8.240 nan 0.000 0.506 174 L N 3.484 124.821 121.223 0.190 0.000 2.540 174 L HA 0.278 4.619 4.340 0.001 0.000 0.276 174 L C -0.104 176.982 176.870 0.359 0.000 1.212 174 L CA 0.379 55.352 54.840 0.223 0.000 0.893 174 L CB 0.202 42.333 42.059 0.120 0.000 1.138 174 L HN 0.187 nan 8.230 nan 0.000 0.491 175 Q N 3.968 123.945 119.800 0.296 0.000 2.227 175 Q HA 0.302 4.643 4.340 0.001 0.000 0.245 175 Q C -0.441 175.776 176.000 0.362 0.000 0.926 175 Q CA -0.438 55.526 55.803 0.268 0.000 0.895 175 Q CB 1.109 29.946 28.738 0.165 0.000 1.230 175 Q HN 0.639 nan 8.270 nan 0.000 0.450 176 E N 0.541 120.882 120.200 0.234 0.000 2.404 176 E HA 0.241 4.592 4.350 0.001 0.000 0.261 176 E C -0.369 176.368 176.600 0.228 0.000 1.074 176 E CA 0.230 56.768 56.400 0.230 0.000 0.917 176 E CB 0.836 30.546 29.700 0.017 0.000 0.965 176 E HN 0.352 nan 8.360 nan 0.000 0.433 177 T N -0.308 114.416 114.554 0.284 0.000 2.932 177 T HA 0.219 4.569 4.350 0.001 0.000 0.318 177 T C 0.026 174.894 174.700 0.279 0.000 1.265 177 T CA -0.546 61.697 62.100 0.238 0.000 1.036 177 T CB 1.345 70.353 68.868 0.233 0.000 1.209 177 T HN 0.529 nan 8.240 nan 0.000 0.484 178 T N -0.208 114.472 114.554 0.209 0.000 3.085 178 T HA 0.375 4.726 4.350 0.001 0.000 0.264 178 T C -0.186 174.618 174.700 0.172 0.000 1.019 178 T CA -0.233 61.999 62.100 0.220 0.000 0.910 178 T CB 0.076 69.033 68.868 0.148 0.000 1.059 178 T HN 0.470 nan 8.240 nan 0.000 0.542 179 D N 1.356 121.848 120.400 0.154 0.000 2.452 179 D HA 0.324 4.965 4.640 0.001 0.000 0.226 179 D C -0.660 175.724 176.300 0.140 0.000 1.366 179 D CA -0.460 53.617 54.000 0.130 0.000 0.986 179 D CB 1.580 42.455 40.800 0.126 0.000 1.420 179 D HN 0.638 nan 8.370 nan 0.000 0.583 180 R N 2.166 122.727 120.500 0.102 0.000 2.781 180 R HA 0.635 4.976 4.340 0.001 0.000 0.269 180 R C -0.827 175.470 176.300 -0.005 0.000 1.025 180 R CA -0.930 55.232 56.100 0.104 0.000 0.914 180 R CB 0.906 31.270 30.300 0.105 0.000 1.236 180 R HN 0.153 nan 8.270 nan 0.000 0.465 181 I N 1.476 121.997 120.570 -0.083 0.000 2.472 181 I HA 0.210 4.381 4.170 0.001 0.000 0.290 181 I C -0.660 175.346 176.117 -0.185 0.000 1.016 181 I CA -0.936 60.216 61.300 -0.247 0.000 1.348 181 I CB 1.515 39.192 38.000 -0.538 0.000 1.417 181 I HN 0.427 nan 8.210 nan 0.000 0.521 182 L N 7.261 128.382 121.223 -0.171 0.000 2.345 182 L HA 0.699 5.039 4.340 0.001 0.000 0.274 182 L C -0.578 176.279 176.870 -0.021 0.000 0.999 182 L CA -0.060 54.726 54.840 -0.090 0.000 0.849 182 L CB 1.057 43.065 42.059 -0.086 0.000 1.220 182 L HN 0.619 nan 8.230 nan 0.000 0.422 183 A N 3.101 125.857 122.820 -0.106 0.000 2.386 183 A HA 0.902 5.223 4.320 0.001 0.000 0.311 183 A C -0.482 177.032 177.584 -0.117 0.000 1.068 183 A CA -0.280 51.675 52.037 -0.137 0.000 0.743 183 A CB 1.795 20.591 19.000 -0.340 0.000 1.258 183 A HN 0.645 nan 8.150 nan 0.000 0.429 184 T N 0.027 114.475 114.554 -0.177 0.000 2.762 184 T HA 0.514 4.865 4.350 0.001 0.000 0.301 184 T C -2.118 172.445 174.700 -0.228 0.000 1.299 184 T CA -0.548 61.438 62.100 -0.190 0.000 1.005 184 T CB 1.509 70.283 68.868 -0.157 0.000 1.377 184 T HN 0.528 nan 8.240 nan 0.000 0.504 185 D N 1.972 122.260 120.400 -0.186 0.000 2.414 185 D HA 0.407 5.048 4.640 0.001 0.000 0.232 185 D C -0.254 175.963 176.300 -0.138 0.000 1.070 185 D CA -0.134 53.771 54.000 -0.159 0.000 0.839 185 D CB 1.730 42.449 40.800 -0.135 0.000 1.079 185 D HN 0.329 nan 8.370 nan 0.000 0.521 186 V N 2.350 122.175 119.914 -0.149 0.000 2.421 186 V HA 0.106 4.227 4.120 0.001 0.000 0.271 186 V C 0.588 176.665 176.094 -0.028 0.000 1.031 186 V CA 0.291 62.529 62.300 -0.105 0.000 1.032 186 V CB 0.410 32.157 31.823 -0.127 0.000 1.009 186 V HN 0.401 nan 8.190 nan 0.000 0.477 187 S N 4.286 119.982 115.700 -0.006 0.000 2.640 187 S HA 0.794 5.265 4.470 0.001 0.000 0.320 187 S C -0.019 174.618 174.600 0.062 0.000 1.097 187 S CA -0.328 57.890 58.200 0.030 0.000 1.092 187 S CB 1.328 64.536 63.200 0.014 0.000 0.988 187 S HN 0.998 nan 8.310 nan 0.000 0.470 188 A N 4.098 126.992 122.820 0.123 0.000 2.475 188 A HA 0.887 5.207 4.320 0.001 0.000 0.301 188 A C -0.688 177.032 177.584 0.227 0.000 1.059 188 A CA -0.885 51.271 52.037 0.199 0.000 0.710 188 A CB 1.393 20.550 19.000 0.263 0.000 1.288 188 A HN 0.720 nan 8.150 nan 0.000 0.408 189 R N 0.442 121.085 120.500 0.238 0.000 2.564 189 R HA 0.536 4.877 4.340 0.001 0.000 0.284 189 R C -1.838 174.657 176.300 0.325 0.000 1.031 189 R CA -0.320 55.841 56.100 0.101 0.000 0.904 189 R CB 1.887 32.293 30.300 0.177 0.000 1.199 189 R HN 0.841 nan 8.270 nan 0.000 0.443 190 W N 1.387 122.725 121.300 0.062 0.000 2.819 190 W HA 0.594 5.254 4.660 0.001 0.000 0.337 190 W C -0.793 175.629 176.519 -0.161 0.000 1.077 190 W CA -1.275 56.064 57.345 -0.010 0.000 1.226 190 W CB 0.919 30.294 29.460 -0.142 0.000 1.419 190 W HN 0.263 nan 8.180 nan 0.000 0.502 191 R N 2.940 123.504 120.500 0.106 0.000 2.294 191 R HA 0.356 4.697 4.340 0.001 0.000 0.319 191 R C -1.171 175.114 176.300 -0.025 0.000 0.984 191 R CA -0.674 55.373 56.100 -0.089 0.000 0.861 191 R CB 0.596 30.891 30.300 -0.008 0.000 1.104 191 R HN 0.661 nan 8.270 nan 0.000 0.451 192 Y N 2.426 122.800 120.300 0.123 0.000 2.304 192 Y HA 0.058 4.609 4.550 0.001 0.000 0.327 192 Y C 1.394 177.351 175.900 0.095 0.000 1.209 192 Y CA -0.303 57.889 58.100 0.152 0.000 1.299 192 Y CB 1.034 39.605 38.460 0.185 0.000 1.249 192 Y HN 0.642 nan 8.280 nan 0.000 0.519 193 N N -0.534 118.330 118.700 0.274 0.000 2.270 193 N HA 0.034 4.775 4.740 0.001 0.000 0.198 193 N C -0.118 175.482 175.510 0.150 0.000 1.117 193 N CA 0.156 53.313 53.050 0.179 0.000 0.845 193 N CB 0.694 39.273 38.487 0.153 0.000 0.980 193 N HN 0.514 nan 8.380 nan 0.000 0.486 194 T N -0.454 114.197 114.554 0.162 0.000 2.942 194 T HA 0.172 4.523 4.350 0.001 0.000 0.327 194 T C 0.447 175.195 174.700 0.081 0.000 1.360 194 T CA -0.728 61.429 62.100 0.095 0.000 1.055 194 T CB 1.763 70.659 68.868 0.047 0.000 1.261 194 T HN -0.024 nan 8.240 nan 0.000 0.485 195 V N 1.093 121.052 119.914 0.075 0.000 3.623 195 V HA 0.350 4.471 4.120 0.001 0.000 0.271 195 V C 0.846 176.939 176.094 -0.001 0.000 1.248 195 V CA 0.993 63.365 62.300 0.121 0.000 1.156 195 V CB -0.919 30.989 31.823 0.141 0.000 0.870 195 V HN 0.857 nan 8.190 nan 0.000 0.453 196 E N 1.297 121.445 120.200 -0.085 0.000 1.932 196 E HA 0.528 4.879 4.350 0.001 0.000 0.259 196 E C -0.787 175.626 176.600 -0.312 0.000 1.099 196 E CA -0.310 55.997 56.400 -0.155 0.000 0.970 196 E CB 0.866 30.519 29.700 -0.079 0.000 1.143 196 E HN 0.377 nan 8.360 nan 0.000 0.441 197 V N 1.780 121.302 119.914 -0.653 0.000 2.914 197 V HA 0.149 4.270 4.120 0.001 0.000 0.314 197 V C -0.282 175.273 176.094 -0.898 0.000 1.084 197 V CA -1.056 60.728 62.300 -0.861 0.000 0.963 197 V CB 2.057 33.053 31.823 -1.378 0.000 1.025 197 V HN 0.564 nan 8.190 nan 0.000 0.432 198 D N 2.052 122.163 120.400 -0.481 0.000 2.522 198 D HA 0.211 4.851 4.640 0.001 0.000 0.218 198 D C 0.848 177.043 176.300 -0.175 0.000 1.149 198 D CA -0.198 53.657 54.000 -0.241 0.000 0.981 198 D CB 0.202 40.950 40.800 -0.086 0.000 1.041 198 D HN 0.342 nan 8.370 nan 0.000 0.518 199 F N 1.178 121.128 119.950 0.000 0.000 2.087 199 F HA -0.235 4.293 4.527 0.001 0.000 0.299 199 F C 2.099 178.005 175.800 0.177 0.000 1.100 199 F CA 1.181 59.222 58.000 0.068 0.000 1.226 199 F CB -0.316 38.718 39.000 0.057 0.000 0.983 199 F HN 0.284 nan 8.300 nan 0.000 0.479 200 D N -0.127 120.462 120.400 0.315 0.000 2.117 200 D HA -0.108 4.533 4.640 0.001 0.000 0.198 200 D C 2.358 178.814 176.300 0.260 0.000 0.982 200 D CA 1.446 55.608 54.000 0.270 0.000 0.828 200 D CB -0.669 40.244 40.800 0.188 0.000 0.967 200 D HN 0.259 nan 8.370 nan 0.000 0.464 201 A N 0.591 123.518 122.820 0.178 0.000 1.898 201 A HA -0.113 4.208 4.320 0.001 0.000 0.216 201 A C 2.519 180.199 177.584 0.159 0.000 1.181 201 A CA 1.123 53.245 52.037 0.142 0.000 0.620 201 A CB -0.695 18.358 19.000 0.089 0.000 0.819 201 A HN 0.139 nan 8.150 nan 0.000 0.442 202 V N -1.336 118.674 119.914 0.160 0.000 2.358 202 V HA -0.261 3.860 4.120 0.001 0.000 0.246 202 V C 2.348 178.518 176.094 0.127 0.000 1.047 202 V CA 1.987 64.337 62.300 0.085 0.000 1.035 202 V CB -1.044 30.837 31.823 0.097 0.000 0.658 202 V HN 0.723 nan 8.190 nan 0.000 0.452 203 Y N 1.596 122.048 120.300 0.252 0.000 2.165 203 Y HA -0.253 4.298 4.550 0.001 0.000 0.286 203 Y C 2.375 178.365 175.900 0.151 0.000 1.155 203 Y CA 1.762 60.064 58.100 0.337 0.000 1.164 203 Y CB -0.487 38.211 38.460 0.398 0.000 0.978 203 Y HN 0.149 nan 8.280 nan 0.000 0.513 204 A N -0.879 122.086 122.820 0.241 0.000 1.902 204 A HA -0.196 4.124 4.320 0.001 0.000 0.217 204 A C 2.491 180.052 177.584 -0.038 0.000 1.181 204 A CA 1.916 54.005 52.037 0.088 0.000 0.623 204 A CB -1.427 17.657 19.000 0.139 0.000 0.818 204 A HN 0.534 nan 8.150 nan 0.000 0.443 205 S N -0.605 115.093 115.700 -0.002 0.000 2.356 205 S HA -0.133 4.338 4.470 0.001 0.000 0.223 205 S C 1.934 176.475 174.600 -0.097 0.000 1.032 205 S CA 1.692 59.901 58.200 0.015 0.000 1.005 205 S CB -0.554 62.763 63.200 0.196 0.000 0.867 205 S HN 0.293 nan 8.310 nan 0.000 0.449 206 V N 2.628 122.362 119.914 -0.299 0.000 2.287 206 V HA -0.174 3.947 4.120 0.001 0.000 0.248 206 V C 2.730 178.575 176.094 -0.416 0.000 1.053 206 V CA 2.326 64.311 62.300 -0.525 0.000 1.027 206 V CB -0.863 30.275 31.823 -1.141 0.000 0.646 206 V HN 0.528 nan 8.190 nan 0.000 0.447 207 R N 0.300 120.552 120.500 -0.413 0.000 2.083 207 R HA -0.161 4.180 4.340 0.001 0.000 0.237 207 R C 2.314 178.510 176.300 -0.173 0.000 1.137 207 R CA 1.989 57.903 56.100 -0.310 0.000 0.951 207 R CB -0.779 29.300 30.300 -0.369 0.000 0.851 207 R HN 0.531 nan 8.270 nan 0.000 0.434 208 G N 0.809 109.529 108.800 -0.134 0.000 2.408 208 G HA2 -0.185 3.776 3.960 0.001 0.000 0.217 208 G HA3 -0.185 3.776 3.960 0.001 0.000 0.217 208 G C 1.478 176.341 174.900 -0.062 0.000 1.150 208 G CA 0.548 45.604 45.100 -0.074 0.000 0.776 208 G HN 0.248 nan 8.290 nan 0.000 0.542 209 L N -0.186 120.987 121.223 -0.084 0.000 2.109 209 L HA 0.068 4.409 4.340 0.001 0.000 0.207 209 L C 2.843 179.675 176.870 -0.063 0.000 1.086 209 L CA 0.376 55.174 54.840 -0.069 0.000 0.760 209 L CB -0.366 41.646 42.059 -0.079 0.000 0.910 209 L HN 0.171 nan 8.230 nan 0.000 0.437 210 L N -0.935 120.232 121.223 -0.093 0.000 2.027 210 L HA -0.222 4.119 4.340 0.001 0.000 0.206 210 L C 2.524 179.401 176.870 0.012 0.000 1.074 210 L CA 0.744 55.551 54.840 -0.055 0.000 0.745 210 L CB -0.435 41.571 42.059 -0.089 0.000 0.898 210 L HN 0.213 nan 8.230 nan 0.000 0.433 211 L N 0.200 121.418 121.223 -0.008 0.000 2.046 211 L HA -0.214 4.127 4.340 0.001 0.000 0.208 211 L C 2.558 179.482 176.870 0.089 0.000 1.077 211 L CA 1.695 56.559 54.840 0.041 0.000 0.747 211 L CB -0.870 41.188 42.059 -0.002 0.000 0.896 211 L HN 0.219 nan 8.230 nan 0.000 0.432 212 K N -0.781 119.641 120.400 0.037 0.000 2.025 212 K HA -0.149 4.172 4.320 0.001 0.000 0.207 212 K C 2.027 178.646 176.600 0.032 0.000 1.049 212 K CA 1.355 57.658 56.287 0.027 0.000 0.933 212 K CB -0.068 32.432 32.500 0.000 0.000 0.714 212 K HN 0.261 nan 8.250 nan 0.000 0.438 213 A N 0.694 123.534 122.820 0.033 0.000 1.933 213 A HA -0.152 4.168 4.320 0.001 0.000 0.218 213 A C 1.989 179.599 177.584 0.042 0.000 1.175 213 A CA 1.280 53.333 52.037 0.026 0.000 0.628 213 A CB -0.781 18.228 19.000 0.015 0.000 0.814 213 A HN 0.534 nan 8.150 nan 0.000 0.444 214 F N 0.998 120.925 119.950 -0.038 0.000 2.102 214 F HA -0.054 4.474 4.527 0.001 0.000 0.298 214 F C 2.461 178.239 175.800 -0.037 0.000 1.105 214 F CA 1.367 59.343 58.000 -0.040 0.000 1.239 214 F CB -0.426 38.545 39.000 -0.048 0.000 0.991 214 F HN 0.233 nan 8.300 nan 0.000 0.474 215 A N -0.038 122.767 122.820 -0.026 0.000 1.897 215 A HA -0.115 4.206 4.320 0.001 0.000 0.215 215 A C 2.015 179.523 177.584 -0.126 0.000 1.181 215 A CA 1.619 53.594 52.037 -0.104 0.000 0.620 215 A CB -0.696 18.334 19.000 0.049 0.000 0.821 215 A HN 0.572 nan 8.150 nan 0.000 0.443 216 E N -0.404 119.755 120.200 -0.069 0.000 2.447 216 E HA 0.032 4.383 4.350 0.001 0.000 0.195 216 E C -0.283 176.294 176.600 -0.039 0.000 1.028 216 E CA 0.090 56.465 56.400 -0.043 0.000 0.876 216 E CB 0.054 29.745 29.700 -0.016 0.000 0.885 216 E HN 0.344 nan 8.360 nan 0.000 0.500 217 T N 1.271 115.780 114.554 -0.075 0.000 2.761 217 T HA 0.035 4.386 4.350 0.001 0.000 0.296 217 T C -0.405 174.260 174.700 -0.057 0.000 0.934 217 T CA -0.175 61.897 62.100 -0.045 0.000 1.091 217 T CB 0.269 69.104 68.868 -0.055 0.000 0.896 217 T HN 0.119 nan 8.240 nan 0.000 0.515 218 H N 2.938 121.972 119.070 -0.061 0.000 3.160 218 H HA 0.297 4.854 4.556 0.001 0.000 0.257 218 H C 0.462 175.765 175.328 -0.042 0.000 1.140 218 H CA 0.035 56.052 56.048 -0.052 0.000 1.492 218 H CB 0.026 29.777 29.762 -0.018 0.000 1.529 218 H HN 0.476 nan 8.280 nan 0.000 0.490 219 S N 4.752 120.234 115.700 -0.362 0.000 2.505 219 S HA 0.117 4.588 4.470 0.001 0.000 0.276 219 S C 1.061 175.526 174.600 -0.225 0.000 1.274 219 S CA -0.630 57.424 58.200 -0.242 0.000 1.053 219 S CB 0.143 63.207 63.200 -0.226 0.000 0.919 219 S HN 0.800 nan 8.310 nan 0.000 0.490 220 L N 3.826 124.998 121.223 -0.086 0.000 2.664 220 L HA 0.510 4.850 4.340 0.001 0.000 0.233 220 L C 0.581 177.482 176.870 0.053 0.000 1.113 220 L CA -0.063 54.746 54.840 -0.051 0.000 0.896 220 L CB 0.069 42.114 42.059 -0.024 0.000 1.163 220 L HN 0.737 nan 8.230 nan 0.000 0.497 221 A N -0.667 122.181 122.820 0.046 0.000 2.586 221 A HA 0.272 4.592 4.320 0.001 0.000 0.296 221 A C 0.003 177.580 177.584 -0.011 0.000 1.040 221 A CA -0.603 51.481 52.037 0.079 0.000 0.701 221 A CB 0.584 19.682 19.000 0.163 0.000 1.277 221 A HN -0.046 nan 8.150 nan 0.000 0.413 222 L N 0.336 121.518 121.223 -0.069 0.000 2.131 222 L HA -0.216 4.125 4.340 0.001 0.000 0.210 222 L C 2.431 179.308 176.870 0.011 0.000 1.092 222 L CA 2.057 56.876 54.840 -0.036 0.000 0.759 222 L CB -0.154 41.864 42.059 -0.068 0.000 0.903 222 L HN 1.046 nan 8.230 nan 0.000 0.435 223 Q N -0.675 119.133 119.800 0.013 0.000 2.096 223 Q HA -0.295 4.045 4.340 0.001 0.000 0.204 223 Q C 2.077 178.123 176.000 0.077 0.000 0.982 223 Q CA 1.888 57.717 55.803 0.043 0.000 0.850 223 Q CB -0.217 28.544 28.738 0.039 0.000 0.901 223 Q HN 0.499 nan 8.270 nan 0.000 0.422 224 Q N -0.458 119.380 119.800 0.062 0.000 2.046 224 Q HA -0.147 4.193 4.340 0.001 0.000 0.200 224 Q C 1.699 177.765 176.000 0.111 0.000 0.975 224 Q CA 1.675 57.528 55.803 0.084 0.000 0.836 224 Q CB 0.031 28.797 28.738 0.046 0.000 0.896 224 Q HN 0.376 nan 8.270 nan 0.000 0.428 225 T N 1.329 115.918 114.554 0.058 0.000 2.720 225 T HA -0.200 4.150 4.350 0.001 0.000 0.268 225 T C 1.679 176.435 174.700 0.093 0.000 1.037 225 T CA 1.628 63.757 62.100 0.049 0.000 1.144 225 T CB -0.198 68.679 68.868 0.014 0.000 0.864 225 T HN 0.369 nan 8.240 nan 0.000 0.444 226 M N -0.234 119.427 119.600 0.101 0.000 2.132 226 M HA -0.094 4.387 4.480 0.001 0.000 0.263 226 M C 2.153 178.507 176.300 0.090 0.000 1.065 226 M CA 1.552 56.906 55.300 0.090 0.000 1.122 226 M CB -0.244 32.401 32.600 0.075 0.000 1.365 226 M HN 0.318 nan 8.290 nan 0.000 0.411 227 Y N 1.415 121.722 120.300 0.013 0.000 2.145 227 Y HA -0.252 4.299 4.550 0.001 0.000 0.286 227 Y C 2.136 178.041 175.900 0.009 0.000 1.145 227 Y CA 2.024 60.129 58.100 0.009 0.000 1.148 227 Y CB -0.206 38.260 38.460 0.009 0.000 0.981 227 Y HN 0.289 nan 8.280 nan 0.000 0.507 228 E N 0.035 120.272 120.200 0.062 0.000 2.110 228 E HA -0.215 4.135 4.350 0.001 0.000 0.193 228 E C 2.213 178.768 176.600 -0.075 0.000 0.988 228 E CA 1.627 58.014 56.400 -0.021 0.000 0.804 228 E CB -0.423 29.313 29.700 0.059 0.000 0.745 228 E HN 0.629 nan 8.360 nan 0.000 0.458 229 M N -0.152 119.428 119.600 -0.034 0.000 2.099 229 M HA -0.074 4.407 4.480 0.001 0.000 0.262 229 M C 2.366 178.610 176.300 -0.093 0.000 1.067 229 M CA 1.802 57.080 55.300 -0.036 0.000 1.124 229 M CB -0.489 32.119 32.600 0.013 0.000 1.353 229 M HN 0.132 nan 8.290 nan 0.000 0.410 230 G N -0.243 108.483 108.800 -0.123 0.000 2.402 230 G HA2 -0.213 3.748 3.960 0.001 0.000 0.216 230 G HA3 -0.213 3.748 3.960 0.001 0.000 0.216 230 G C 1.566 176.348 174.900 -0.198 0.000 1.162 230 G CA 0.754 45.767 45.100 -0.146 0.000 0.777 230 G HN 0.365 nan 8.290 nan 0.000 0.539 231 R N 0.527 120.836 120.500 -0.319 0.000 2.083 231 R HA -0.020 4.321 4.340 0.001 0.000 0.237 231 R C 2.862 179.068 176.300 -0.157 0.000 1.137 231 R CA 1.570 57.491 56.100 -0.299 0.000 0.951 231 R CB -0.417 29.631 30.300 -0.421 0.000 0.851 231 R HN 0.273 nan 8.270 nan 0.000 0.434 232 A N 0.123 122.865 122.820 -0.129 0.000 1.940 232 A HA -0.136 4.185 4.320 0.001 0.000 0.219 232 A C 2.254 179.794 177.584 -0.073 0.000 1.176 232 A CA 1.766 53.752 52.037 -0.085 0.000 0.631 232 A CB -0.561 18.397 19.000 -0.070 0.000 0.814 232 A HN 0.248 nan 8.150 nan 0.000 0.446 233 V N 0.544 120.406 119.914 -0.087 0.000 2.270 233 V HA -0.222 3.899 4.120 0.001 0.000 0.245 233 V C 2.445 178.536 176.094 -0.004 0.000 1.043 233 V CA 1.777 64.039 62.300 -0.064 0.000 1.014 233 V CB -0.616 31.101 31.823 -0.177 0.000 0.645 233 V HN 0.524 nan 8.190 nan 0.000 0.447 234 I N 0.162 120.710 120.570 -0.037 0.000 2.226 234 I HA -0.218 3.953 4.170 0.001 0.000 0.245 234 I C 2.464 178.577 176.117 -0.006 0.000 1.100 234 I CA 1.612 62.909 61.300 -0.005 0.000 1.374 234 I CB -1.348 36.639 38.000 -0.021 0.000 1.057 234 I HN 0.474 nan 8.210 nan 0.000 0.413 235 E N 0.142 120.320 120.200 -0.037 0.000 2.204 235 E HA -0.135 4.216 4.350 0.001 0.000 0.194 235 E C 1.891 178.451 176.600 -0.067 0.000 0.989 235 E CA 1.444 57.818 56.400 -0.043 0.000 0.824 235 E CB 0.034 29.704 29.700 -0.050 0.000 0.756 235 E HN 0.471 nan 8.360 nan 0.000 0.477 236 T N -0.932 113.565 114.554 -0.095 0.000 3.044 236 T HA 0.019 4.369 4.350 0.001 0.000 0.255 236 T C -0.056 174.402 174.700 -0.404 0.000 1.073 236 T CA 0.481 62.439 62.100 -0.238 0.000 1.125 236 T CB 0.076 68.772 68.868 -0.286 0.000 0.908 236 T HN 0.109 nan 8.240 nan 0.000 0.480 237 H N 0.671 119.721 119.070 -0.033 0.000 2.718 237 H HA 0.305 4.861 4.556 0.001 0.000 0.295 237 H C -2.048 173.299 175.328 0.032 0.000 1.051 237 H CA -1.958 54.090 56.048 0.000 0.000 1.260 237 H CB 1.606 31.370 29.762 0.004 0.000 1.403 237 H HN -0.041 nan 8.280 nan 0.000 0.488 238 P HA -0.201 nan 4.420 nan 0.000 0.218 238 P C 1.276 178.654 177.300 0.131 0.000 1.148 238 P CA 1.026 64.179 63.100 0.088 0.000 0.822 238 P CB 0.453 32.183 31.700 0.049 0.000 0.784 239 E N -0.419 119.887 120.200 0.176 0.000 2.478 239 E HA -0.052 4.299 4.350 0.001 0.000 0.198 239 E C 0.519 177.318 176.600 0.331 0.000 1.046 239 E CA 0.463 56.992 56.400 0.215 0.000 0.870 239 E CB -0.480 29.322 29.700 0.170 0.000 0.818 239 E HN 0.323 nan 8.360 nan 0.000 0.527 240 I N 2.090 122.830 120.570 0.283 0.000 2.321 240 I HA 0.093 4.264 4.170 0.001 0.000 0.291 240 I C 0.358 176.577 176.117 0.169 0.000 0.998 240 I CA -0.484 60.960 61.300 0.239 0.000 1.227 240 I CB 1.442 39.539 38.000 0.161 0.000 1.368 240 I HN -0.267 nan 8.210 nan 0.000 0.466 241 D N 4.308 124.810 120.400 0.169 0.000 2.301 241 D HA 0.023 4.664 4.640 0.001 0.000 0.206 241 D C 0.132 176.517 176.300 0.142 0.000 0.979 241 D CA 0.932 55.021 54.000 0.148 0.000 0.874 241 D CB 0.550 41.446 40.800 0.160 0.000 0.968 241 D HN 0.723 nan 8.370 nan 0.000 0.510 242 E N -0.674 119.628 120.200 0.170 0.000 2.388 242 E HA 0.412 4.763 4.350 0.001 0.000 0.280 242 E C -1.310 175.408 176.600 0.196 0.000 1.019 242 E CA -0.805 55.687 56.400 0.153 0.000 0.806 242 E CB 1.625 31.423 29.700 0.162 0.000 1.246 242 E HN -0.051 nan 8.360 nan 0.000 0.443 243 I N 0.915 121.555 120.570 0.117 0.000 2.533 243 I HA 0.460 4.631 4.170 0.001 0.000 0.290 243 I C -1.598 174.535 176.117 0.026 0.000 1.056 243 I CA -0.703 60.690 61.300 0.155 0.000 1.057 243 I CB 1.492 39.566 38.000 0.122 0.000 1.240 243 I HN 0.505 nan 8.210 nan 0.000 0.423 244 K N 8.087 128.486 120.400 -0.003 0.000 2.221 244 K HA 0.678 4.999 4.320 0.001 0.000 0.258 244 K C -1.256 175.334 176.600 -0.018 0.000 0.944 244 K CA -0.738 55.470 56.287 -0.132 0.000 0.823 244 K CB 2.373 34.624 32.500 -0.416 0.000 1.113 244 K HN 0.571 nan 8.250 nan 0.000 0.431 245 M N 0.891 120.475 119.600 -0.026 0.000 2.518 245 M HA 0.250 4.731 4.480 0.001 0.000 0.300 245 M C -0.782 175.514 176.300 -0.006 0.000 1.175 245 M CA -0.715 54.590 55.300 0.007 0.000 0.890 245 M CB 2.498 35.108 32.600 0.018 0.000 1.710 245 M HN 0.436 nan 8.290 nan 0.000 0.453 246 S N 3.675 119.377 115.700 0.004 0.000 2.745 246 S HA 0.650 5.121 4.470 0.001 0.000 0.283 246 S C -1.427 173.173 174.600 -0.000 0.000 1.170 246 S CA -0.645 57.557 58.200 0.004 0.000 1.119 246 S CB 0.312 63.519 63.200 0.011 0.000 1.035 246 S HN 0.651 nan 8.310 nan 0.000 0.483 247 L N 6.971 128.194 121.223 -0.001 0.000 2.319 247 L HA 0.561 4.901 4.340 0.001 0.000 0.281 247 L C -2.231 174.633 176.870 -0.011 0.000 1.005 247 L CA -2.112 52.716 54.840 -0.019 0.000 0.828 247 L CB 2.019 44.069 42.059 -0.015 0.000 1.227 247 L HN 0.432 nan 8.230 nan 0.000 0.415 248 P HA 0.086 nan 4.420 nan 0.000 0.278 248 P C -1.028 176.229 177.300 -0.071 0.000 1.238 248 P CA -0.530 62.576 63.100 0.010 0.000 0.794 248 P CB 1.325 32.950 31.700 -0.126 0.000 0.955 249 N N 2.762 121.405 118.700 -0.096 0.000 2.678 249 N HA 0.072 4.813 4.740 0.001 0.000 0.231 249 N C -0.418 174.830 175.510 -0.436 0.000 1.038 249 N CA -0.210 52.708 53.050 -0.221 0.000 0.932 249 N CB 0.019 38.383 38.487 -0.206 0.000 1.176 249 N HN 0.162 nan 8.380 nan 0.000 0.511 250 K N 3.186 123.417 120.400 -0.280 0.000 2.228 250 K HA 0.063 4.384 4.320 0.001 0.000 0.284 250 K C -0.389 176.117 176.600 -0.156 0.000 1.088 250 K CA -0.300 55.841 56.287 -0.243 0.000 0.941 250 K CB -0.041 32.388 32.500 -0.118 0.000 1.158 250 K HN 0.546 nan 8.250 nan 0.000 0.438 251 H N 1.898 120.884 119.070 -0.140 0.000 3.046 251 H HA -0.003 4.553 4.556 0.001 0.000 0.303 251 H C -0.399 174.652 175.328 -0.462 0.000 1.002 251 H CA 0.100 55.902 56.048 -0.409 0.000 1.460 251 H CB 0.180 29.478 29.762 -0.773 0.000 1.493 251 H HN 0.384 nan 8.280 nan 0.000 0.559 252 H N 3.486 122.340 119.070 -0.361 0.000 2.725 252 H HA 0.164 4.720 4.556 0.001 0.000 0.283 252 H C -0.801 174.528 175.328 0.000 0.000 1.110 252 H CA -0.705 55.241 56.048 -0.170 0.000 1.289 252 H CB -0.259 29.367 29.762 -0.227 0.000 1.400 252 H HN 0.469 nan 8.280 nan 0.000 0.493 253 F N 2.416 122.538 119.950 0.286 0.000 2.467 253 F HA 0.065 4.593 4.527 0.001 0.000 0.362 253 F C 0.560 176.560 175.800 0.334 0.000 1.090 253 F CA -0.748 57.432 58.000 0.300 0.000 1.202 253 F CB 0.421 39.569 39.000 0.247 0.000 1.113 253 F HN 0.346 nan 8.300 nan 0.000 0.541 254 L N 5.530 126.989 121.223 0.393 0.000 2.456 254 L HA 0.217 4.558 4.340 0.001 0.000 0.277 254 L C -0.316 176.587 176.870 0.054 0.000 1.124 254 L CA 0.106 54.934 54.840 -0.020 0.000 0.880 254 L CB -0.013 42.034 42.059 -0.021 0.000 1.192 254 L HN 0.344 nan 8.230 nan 0.000 0.463 255 V N 4.550 124.465 119.914 0.001 0.000 2.655 255 V HA 0.019 4.139 4.120 0.001 0.000 0.300 255 V C 0.279 176.379 176.094 0.011 0.000 1.044 255 V CA -0.342 61.994 62.300 0.059 0.000 1.095 255 V CB 0.913 32.785 31.823 0.081 0.000 0.952 255 V HN 0.765 nan 8.190 nan 0.000 0.485 256 D N 4.374 124.776 120.400 0.004 0.000 2.352 256 D HA 0.224 4.865 4.640 0.001 0.000 0.245 256 D C 0.552 176.785 176.300 -0.111 0.000 1.224 256 D CA 0.055 54.023 54.000 -0.054 0.000 0.879 256 D CB 0.693 41.447 40.800 -0.078 0.000 1.057 256 D HN 0.457 nan 8.370 nan 0.000 0.491 257 L N 3.009 124.187 121.223 -0.075 0.000 2.640 257 L HA 0.121 4.462 4.340 0.001 0.000 0.230 257 L C 2.020 178.782 176.870 -0.180 0.000 1.123 257 L CA -0.149 54.662 54.840 -0.048 0.000 0.900 257 L CB -0.016 42.129 42.059 0.143 0.000 1.146 257 L HN 0.402 nan 8.230 nan 0.000 0.484 258 Q N 0.824 120.512 119.800 -0.187 0.000 2.135 258 Q HA -0.177 4.164 4.340 0.001 0.000 0.204 258 Q C -0.542 175.319 176.000 -0.232 0.000 0.981 258 Q CA 1.435 57.148 55.803 -0.151 0.000 0.856 258 Q CB -0.933 27.739 28.738 -0.109 0.000 0.902 258 Q HN 0.435 nan 8.270 nan 0.000 0.425 259 P HA -0.136 nan 4.420 nan 0.000 0.228 259 P C 0.021 177.099 177.300 -0.371 0.000 1.151 259 P CA 1.144 63.961 63.100 -0.472 0.000 0.770 259 P CB -0.044 31.253 31.700 -0.670 0.000 0.786 260 F N -2.579 117.366 119.950 -0.008 0.000 2.639 260 F HA 0.408 4.935 4.527 0.001 0.000 0.302 260 F C 1.508 177.305 175.800 -0.005 0.000 1.097 260 F CA -0.194 57.802 58.000 -0.007 0.000 1.294 260 F CB -0.075 38.920 39.000 -0.008 0.000 1.027 260 F HN -0.109 nan 8.300 nan 0.000 0.550 261 G N 1.277 110.125 108.800 0.079 0.000 2.147 261 G HA2 -0.245 3.716 3.960 0.001 0.000 0.244 261 G HA3 -0.245 3.716 3.960 0.001 0.000 0.244 261 G C -0.269 174.664 174.900 0.055 0.000 1.005 261 G CA -0.202 44.930 45.100 0.053 0.000 0.713 261 G HN 0.447 nan 8.290 nan 0.000 0.515 262 Q N 0.043 119.878 119.800 0.059 0.000 2.433 262 Q HA 0.572 4.913 4.340 0.001 0.000 0.279 262 Q C -0.677 175.338 176.000 0.025 0.000 1.105 262 Q CA -0.877 54.958 55.803 0.054 0.000 0.815 262 Q CB 1.929 30.721 28.738 0.090 0.000 1.403 262 Q HN 0.386 nan 8.270 nan 0.000 0.435 263 D N 0.163 120.575 120.400 0.020 0.000 2.437 263 D HA 0.246 4.887 4.640 0.001 0.000 0.259 263 D C -0.559 175.744 176.300 0.005 0.000 1.118 263 D CA -0.628 53.376 54.000 0.007 0.000 1.017 263 D CB 0.763 41.568 40.800 0.009 0.000 1.120 263 D HN 0.405 nan 8.370 nan 0.000 0.541 264 N N -0.001 118.693 118.700 -0.010 0.000 2.710 264 N HA 0.209 4.949 4.740 0.001 0.000 0.244 264 N C -2.738 172.751 175.510 -0.036 0.000 1.321 264 N CA -1.483 51.546 53.050 -0.035 0.000 0.758 264 N CB 1.267 39.712 38.487 -0.069 0.000 1.284 264 N HN 0.148 nan 8.380 nan 0.000 0.530 265 P HA 0.181 nan 4.420 nan 0.000 0.235 265 P C -0.790 176.533 177.300 0.040 0.000 1.765 265 P CA 0.037 63.149 63.100 0.021 0.000 1.034 265 P CB -0.569 31.150 31.700 0.032 0.000 1.984 266 N N 1.232 119.938 118.700 0.011 0.000 2.740 266 N HA -0.156 4.585 4.740 0.001 0.000 0.248 266 N C 0.409 176.022 175.510 0.173 0.000 1.062 266 N CA 0.937 54.050 53.050 0.106 0.000 0.704 266 N CB -1.233 37.395 38.487 0.234 0.000 0.968 266 N HN 0.566 nan 8.380 nan 0.000 0.547 267 E N -0.888 119.279 120.200 -0.054 0.000 2.367 267 E HA 0.129 4.479 4.350 0.001 0.000 0.204 267 E C 0.112 176.733 176.600 0.035 0.000 0.840 267 E CA 0.277 56.736 56.400 0.097 0.000 1.051 267 E CB 0.733 30.472 29.700 0.065 0.000 1.051 267 E HN 0.066 nan 8.360 nan 0.000 0.509 268 V N 2.664 122.416 119.914 -0.269 0.000 2.347 268 V HA 0.342 4.463 4.120 0.001 0.000 0.280 268 V C -0.914 174.968 176.094 -0.352 0.000 1.021 268 V CA -0.410 61.807 62.300 -0.139 0.000 0.847 268 V CB 0.226 32.023 31.823 -0.042 0.000 0.990 268 V HN 0.035 nan 8.190 nan 0.000 0.444 269 F N 3.269 123.318 119.950 0.164 0.000 2.561 269 F HA 0.522 5.050 4.527 0.001 0.000 0.321 269 F C -0.392 175.546 175.800 0.229 0.000 1.065 269 F CA -1.119 57.003 58.000 0.203 0.000 0.934 269 F CB 1.727 40.852 39.000 0.208 0.000 1.215 269 F HN 0.508 nan 8.300 nan 0.000 0.471 270 Y N 1.643 122.129 120.300 0.309 0.000 2.342 270 Y HA 0.717 5.267 4.550 0.001 0.000 0.338 270 Y C -0.657 175.317 175.900 0.122 0.000 0.965 270 Y CA -1.121 57.101 58.100 0.203 0.000 1.159 270 Y CB 0.959 39.551 38.460 0.220 0.000 1.157 270 Y HN 0.730 nan 8.280 nan 0.000 0.486 271 A N 6.088 128.736 122.820 -0.286 0.000 2.506 271 A HA 0.662 4.983 4.320 0.001 0.000 0.320 271 A C 0.060 177.247 177.584 -0.662 0.000 1.424 271 A CA -0.150 51.478 52.037 -0.683 0.000 1.044 271 A CB -0.767 17.853 19.000 -0.633 0.000 1.140 271 A HN 0.975 nan 8.150 nan 0.000 0.538 272 A N 2.284 124.646 122.820 -0.764 0.000 2.407 272 A HA 0.450 4.771 4.320 0.001 0.000 0.248 272 A C 0.559 178.056 177.584 -0.145 0.000 1.082 272 A CA -0.271 51.480 52.037 -0.477 0.000 0.785 272 A CB 0.233 19.173 19.000 -0.100 0.000 1.020 272 A HN 0.742 nan 8.150 nan 0.000 0.489 273 D N 0.500 120.894 120.400 -0.010 0.000 2.214 273 D HA 0.084 4.725 4.640 0.001 0.000 0.217 273 D C 0.488 176.855 176.300 0.112 0.000 0.973 273 D CA 1.240 55.251 54.000 0.019 0.000 0.880 273 D CB 0.106 40.935 40.800 0.048 0.000 1.031 273 D HN 0.607 nan 8.370 nan 0.000 0.468 274 R N 0.386 120.992 120.500 0.176 0.000 2.771 274 R HA 0.466 4.807 4.340 0.001 0.000 0.274 274 R C -2.204 174.221 176.300 0.208 0.000 0.987 274 R CA -1.279 54.972 56.100 0.252 0.000 0.908 274 R CB 2.146 32.572 30.300 0.209 0.000 1.213 274 R HN 0.054 nan 8.270 nan 0.000 0.468 275 P HA 0.281 nan 4.420 nan 0.000 0.282 275 P C -1.477 175.975 177.300 0.253 0.000 1.287 275 P CA -0.286 62.891 63.100 0.128 0.000 0.792 275 P CB 0.521 32.239 31.700 0.030 0.000 1.163 276 Y N -4.125 116.208 120.300 0.055 0.000 2.544 276 Y HA 0.631 5.181 4.550 0.001 0.000 0.342 276 Y C -0.025 175.832 175.900 -0.071 0.000 1.062 276 Y CA -1.520 56.512 58.100 -0.113 0.000 1.023 276 Y CB 0.442 38.779 38.460 -0.205 0.000 1.308 276 Y HN 0.543 nan 8.280 nan 0.000 0.457 277 G N 1.620 110.386 108.800 -0.057 0.000 2.483 277 G HA2 0.419 4.379 3.960 0.001 0.000 0.248 277 G HA3 0.419 4.379 3.960 0.001 0.000 0.248 277 G C -1.644 173.263 174.900 0.013 0.000 1.248 277 G CA -0.429 44.656 45.100 -0.024 0.000 0.838 277 G HN 0.759 nan 8.290 nan 0.000 0.566 278 L N 2.510 123.722 121.223 -0.019 0.000 2.415 278 L HA 0.584 4.925 4.340 0.001 0.000 0.268 278 L C -1.165 175.704 176.870 -0.000 0.000 0.984 278 L CA -0.800 54.059 54.840 0.033 0.000 0.853 278 L CB 1.468 43.539 42.059 0.020 0.000 1.215 278 L HN 0.306 nan 8.230 nan 0.000 0.419 279 I N 4.379 124.950 120.570 0.000 0.000 2.354 279 I HA 0.485 4.656 4.170 0.001 0.000 0.292 279 I C -0.236 175.881 176.117 0.001 0.000 0.989 279 I CA -0.097 61.198 61.300 -0.007 0.000 1.188 279 I CB 1.636 39.626 38.000 -0.016 0.000 1.342 279 I HN 0.571 nan 8.210 nan 0.000 0.457 280 E N 5.204 125.403 120.200 -0.003 0.000 2.317 280 E HA 0.916 5.266 4.350 0.001 0.000 0.270 280 E C -1.236 175.356 176.600 -0.013 0.000 0.885 280 E CA -1.213 55.181 56.400 -0.010 0.000 0.760 280 E CB 2.709 32.399 29.700 -0.017 0.000 1.227 280 E HN 0.600 nan 8.360 nan 0.000 0.434 281 A N 1.289 124.096 122.820 -0.022 0.000 2.608 281 A HA 0.660 4.980 4.320 0.001 0.000 0.292 281 A C -1.192 176.360 177.584 -0.054 0.000 1.066 281 A CA -0.749 51.276 52.037 -0.021 0.000 0.676 281 A CB 2.013 21.029 19.000 0.027 0.000 1.277 281 A HN 0.399 nan 8.150 nan 0.000 0.413 282 T N 2.144 116.661 114.554 -0.061 0.000 2.792 282 T HA 0.564 4.914 4.350 0.001 0.000 0.280 282 T C -0.542 174.142 174.700 -0.027 0.000 0.990 282 T CA -0.245 61.798 62.100 -0.096 0.000 0.960 282 T CB 0.615 69.387 68.868 -0.159 0.000 0.939 282 T HN 0.424 nan 8.240 nan 0.000 0.439 283 I N 4.121 124.677 120.570 -0.025 0.000 2.355 283 I HA 0.369 4.539 4.170 0.001 0.000 0.288 283 I C 0.272 176.388 176.117 -0.002 0.000 0.999 283 I CA -0.651 60.641 61.300 -0.013 0.000 1.163 283 I CB 1.266 39.217 38.000 -0.083 0.000 1.316 283 I HN 0.643 nan 8.210 nan 0.000 0.454 284 Q N 4.639 124.452 119.800 0.022 0.000 2.416 284 Q HA 0.574 4.915 4.340 0.001 0.000 0.279 284 Q C -0.346 175.681 176.000 0.045 0.000 1.101 284 Q CA -1.054 54.774 55.803 0.042 0.000 0.830 284 Q CB 2.559 31.328 28.738 0.052 0.000 1.402 284 Q HN 0.422 nan 8.270 nan 0.000 0.445 285 R N 1.384 121.919 120.500 0.058 0.000 2.340 285 R HA 0.052 4.393 4.340 0.001 0.000 0.300 285 R C -0.302 176.032 176.300 0.057 0.000 1.069 285 R CA -0.106 56.026 56.100 0.055 0.000 0.984 285 R CB 0.707 31.047 30.300 0.066 0.000 1.003 285 R HN 0.623 nan 8.270 nan 0.000 0.459 286 E N 2.639 122.870 120.200 0.051 0.000 2.529 286 E HA -0.048 4.303 4.350 0.001 0.000 0.259 286 E C 0.447 177.077 176.600 0.051 0.000 0.966 286 E CA 1.338 57.768 56.400 0.050 0.000 0.937 286 E CB 0.294 30.021 29.700 0.045 0.000 0.923 286 E HN 0.907 nan 8.360 nan 0.000 0.468 287 G N 3.167 111.998 108.800 0.052 0.000 2.217 287 G HA2 -0.329 3.631 3.960 0.001 0.000 0.246 287 G HA3 -0.329 3.631 3.960 0.001 0.000 0.246 287 G C 0.289 175.227 174.900 0.062 0.000 0.990 287 G CA 0.354 45.485 45.100 0.052 0.000 0.627 287 G HN 0.842 nan 8.290 nan 0.000 0.522 288 S N -0.120 115.624 115.700 0.073 0.000 2.608 288 S HA 0.544 5.014 4.470 0.001 0.000 0.261 288 S C 0.541 175.202 174.600 0.102 0.000 1.314 288 S CA 0.196 58.452 58.200 0.093 0.000 0.992 288 S CB 1.206 64.470 63.200 0.108 0.000 0.935 288 S HN 0.728 nan 8.310 nan 0.000 0.564 289 R N 0.192 120.769 120.500 0.128 0.000 2.537 289 R HA 0.185 4.526 4.340 0.001 0.000 0.281 289 R C 1.301 177.688 176.300 0.144 0.000 0.988 289 R CA 0.548 56.730 56.100 0.137 0.000 1.077 289 R CB -0.090 30.320 30.300 0.184 0.000 0.932 289 R HN 0.843 nan 8.270 nan 0.000 0.409 290 A N 3.441 126.327 122.820 0.110 0.000 1.897 290 A HA -0.019 4.302 4.320 0.001 0.000 0.215 290 A C 1.038 178.692 177.584 0.116 0.000 1.181 290 A CA 1.875 53.967 52.037 0.093 0.000 0.620 290 A CB -0.235 18.803 19.000 0.063 0.000 0.821 290 A HN 0.875 nan 8.150 nan 0.000 0.443 291 D N -1.359 119.128 120.400 0.146 0.000 2.656 291 D HA 0.443 5.084 4.640 0.001 0.000 0.303 291 D C -0.342 176.114 176.300 0.260 0.000 1.199 291 D CA -0.428 53.688 54.000 0.193 0.000 0.797 291 D CB -0.674 40.196 40.800 0.117 0.000 1.170 291 D HN 0.594 nan 8.370 nan 0.000 0.509 292 H N 0.819 120.065 119.070 0.292 0.000 3.034 292 H HA 0.198 4.755 4.556 0.001 0.000 0.324 292 H C -1.484 173.935 175.328 0.151 0.000 1.015 292 H CA -0.525 55.636 56.048 0.189 0.000 1.429 292 H CB 1.576 31.419 29.762 0.136 0.000 1.429 292 H HN 0.140 nan 8.280 nan 0.000 0.585 293 P HA -0.193 nan 4.420 nan 0.000 0.218 293 P C 1.509 178.898 177.300 0.147 0.000 1.146 293 P CA 1.102 64.258 63.100 0.095 0.000 0.813 293 P CB 0.070 31.756 31.700 -0.025 0.000 0.778 294 I N -2.276 118.438 120.570 0.240 0.000 2.567 294 I HA -0.177 3.994 4.170 0.001 0.000 0.257 294 I C 1.297 177.290 176.117 -0.207 0.000 1.184 294 I CA 1.175 62.415 61.300 -0.100 0.000 1.451 294 I CB -0.149 37.611 38.000 -0.399 0.000 1.089 294 I HN 0.004 nan 8.210 nan 0.000 0.441 295 W N -0.124 121.224 121.300 0.079 0.000 2.678 295 W HA -0.053 4.608 4.660 0.001 0.000 0.256 295 W C 2.616 179.148 176.519 0.022 0.000 1.280 295 W CA 0.302 57.667 57.345 0.033 0.000 1.345 295 W CB -0.122 29.363 29.460 0.043 0.000 1.118 295 W HN 0.006 nan 8.180 nan 0.000 0.629 296 S N -0.115 115.711 115.700 0.210 0.000 2.395 296 S HA -0.019 4.452 4.470 0.001 0.000 0.225 296 S C 1.081 175.723 174.600 0.071 0.000 1.027 296 S CA 1.123 59.398 58.200 0.125 0.000 0.965 296 S CB -1.150 62.104 63.200 0.089 0.000 0.812 296 S HN 0.527 nan 8.310 nan 0.000 0.482 297 N N 0.000 118.720 118.700 0.034 0.000 1.763 297 N HA 0.000 4.741 4.740 0.001 0.000 0.220 297 N CA 0.000 53.043 53.050 -0.011 0.000 0.885 297 N CB 0.000 38.487 38.487 0.000 0.000 1.341 297 N HN 0.000 nan 8.380 nan 0.000 0.667