REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2yzd_1_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 -0.004 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 0.923 121.320 120.400 -0.005 0.000 2.258 12 K HA 0.772 5.093 4.320 0.001 0.000 0.264 12 K C 0.247 176.843 176.600 -0.006 0.000 1.007 12 K CA -0.151 56.133 56.287 -0.006 0.000 0.941 12 K CB 0.560 33.056 32.500 -0.006 0.000 0.966 12 K HN 1.159 nan 8.250 nan 0.000 0.480 13 V N 1.505 121.415 119.914 -0.007 0.000 2.539 13 V HA 0.597 4.717 4.120 0.001 0.000 0.292 13 V C -0.147 175.940 176.094 -0.011 0.000 1.045 13 V CA -0.749 61.546 62.300 -0.008 0.000 0.945 13 V CB 1.499 33.318 31.823 -0.007 0.000 0.993 13 V HN 0.628 nan 8.190 nan 0.000 0.464 14 V N 4.361 124.266 119.914 -0.014 0.000 2.925 14 V HA 0.417 4.537 4.120 0.001 0.000 0.311 14 V C -0.515 175.560 176.094 -0.031 0.000 1.104 14 V CA -0.752 61.535 62.300 -0.020 0.000 0.954 14 V CB 2.337 34.150 31.823 -0.018 0.000 1.022 14 V HN 0.699 nan 8.190 nan 0.000 0.427 15 L N 3.501 124.696 121.223 -0.047 0.000 2.278 15 L HA 0.600 4.941 4.340 0.001 0.000 0.287 15 L C 0.663 177.488 176.870 -0.076 0.000 1.072 15 L CA 0.601 55.390 54.840 -0.086 0.000 0.819 15 L CB 0.576 42.553 42.059 -0.136 0.000 1.176 15 L HN 0.862 nan 8.230 nan 0.000 0.435 16 G N 4.515 113.273 108.800 -0.069 0.000 2.829 16 G HA2 0.196 4.157 3.960 0.001 0.000 0.173 16 G HA3 0.196 4.157 3.960 0.001 0.000 0.173 16 G C -0.476 174.395 174.900 -0.049 0.000 1.476 16 G CA -0.516 44.556 45.100 -0.046 0.000 1.072 16 G HN 0.698 nan 8.290 nan 0.000 0.577 17 Q N 0.268 120.052 119.800 -0.027 0.000 2.349 17 Q HA 0.298 4.639 4.340 0.001 0.000 0.287 17 Q C -0.369 175.620 176.000 -0.018 0.000 1.044 17 Q CA 0.718 56.513 55.803 -0.012 0.000 0.918 17 Q CB 0.435 29.171 28.738 -0.004 0.000 1.242 17 Q HN 0.671 nan 8.270 nan 0.000 0.405 18 N N 0.028 118.736 118.700 0.013 0.000 2.710 18 N HA 0.398 5.139 4.740 0.001 0.000 0.257 18 N C -1.925 173.645 175.510 0.101 0.000 1.327 18 N CA -0.961 52.111 53.050 0.036 0.000 0.861 18 N CB 1.449 39.916 38.487 -0.035 0.000 1.532 18 N HN 0.568 nan 8.380 nan 0.000 0.499 19 Q N -0.869 118.985 119.800 0.091 0.000 2.527 19 Q HA 0.525 4.865 4.340 0.001 0.000 0.280 19 Q C -1.886 174.144 176.000 0.050 0.000 0.977 19 Q CA -1.105 54.728 55.803 0.049 0.000 0.837 19 Q CB 1.880 30.581 28.738 -0.062 0.000 1.454 19 Q HN 0.810 nan 8.270 nan 0.000 0.387 20 Y N -1.398 118.749 120.300 -0.256 0.000 2.609 20 Y HA 0.904 5.455 4.550 0.001 0.000 0.336 20 Y C -0.661 175.054 175.900 -0.309 0.000 1.129 20 Y CA -0.066 57.871 58.100 -0.272 0.000 1.040 20 Y CB 1.493 39.759 38.460 -0.323 0.000 1.310 20 Y HN 1.120 nan 8.280 nan 0.000 0.460 21 G N 1.544 110.063 108.800 -0.468 0.000 2.335 21 G HA2 0.400 4.361 3.960 0.001 0.000 0.291 21 G HA3 0.400 4.361 3.960 0.001 0.000 0.291 21 G C -2.220 172.522 174.900 -0.263 0.000 1.261 21 G CA -1.205 43.570 45.100 -0.542 0.000 0.871 21 G HN 0.631 nan 8.290 nan 0.000 0.491 22 K N 0.209 120.466 120.400 -0.237 0.000 2.235 22 K HA 0.798 5.118 4.320 0.001 0.000 0.266 22 K C -0.001 176.524 176.600 -0.125 0.000 0.980 22 K CA 0.173 56.380 56.287 -0.133 0.000 0.849 22 K CB 1.277 33.720 32.500 -0.095 0.000 1.098 22 K HN 1.026 nan 8.250 nan 0.000 0.445 23 A N 3.376 126.144 122.820 -0.087 0.000 2.320 23 A HA 0.451 4.772 4.320 0.001 0.000 0.334 23 A C -0.839 176.724 177.584 -0.035 0.000 1.147 23 A CA -0.446 51.548 52.037 -0.072 0.000 0.820 23 A CB 0.204 19.164 19.000 -0.067 0.000 1.218 23 A HN 0.936 nan 8.150 nan 0.000 0.482 24 E N -0.241 119.945 120.200 -0.024 0.000 2.230 24 E HA -0.134 4.217 4.350 0.001 0.000 0.206 24 E C -0.797 175.819 176.600 0.025 0.000 1.309 24 E CA 0.394 56.800 56.400 0.009 0.000 0.697 24 E CB -1.407 28.307 29.700 0.022 0.000 1.146 24 E HN 0.389 nan 8.360 nan 0.000 0.363 25 V N 2.240 122.156 119.914 0.003 0.000 2.372 25 V HA 0.081 4.202 4.120 0.001 0.000 0.261 25 V C 0.897 177.014 176.094 0.038 0.000 1.055 25 V CA -0.115 62.189 62.300 0.007 0.000 0.930 25 V CB 0.810 32.567 31.823 -0.109 0.000 1.031 25 V HN 0.208 nan 8.190 nan 0.000 0.479 26 R N 4.446 125.021 120.500 0.124 0.000 2.288 26 R HA 0.330 4.671 4.340 0.001 0.000 0.330 26 R C -0.579 175.849 176.300 0.213 0.000 1.069 26 R CA -0.395 55.800 56.100 0.159 0.000 0.941 26 R CB 0.800 31.189 30.300 0.149 0.000 0.998 26 R HN 0.536 nan 8.270 nan 0.000 0.452 27 L N 3.346 124.662 121.223 0.155 0.000 2.329 27 L HA 0.465 4.806 4.340 0.001 0.000 0.279 27 L C -1.003 175.950 176.870 0.139 0.000 1.014 27 L CA -0.620 54.329 54.840 0.181 0.000 0.814 27 L CB 2.140 44.213 42.059 0.024 0.000 1.257 27 L HN 0.232 nan 8.230 nan 0.000 0.424 28 V N 4.366 124.358 119.914 0.131 0.000 2.443 28 V HA 0.515 4.636 4.120 0.001 0.000 0.293 28 V C -0.600 175.502 176.094 0.014 0.000 1.021 28 V CA -0.689 61.638 62.300 0.045 0.000 0.848 28 V CB 1.462 33.282 31.823 -0.004 0.000 0.998 28 V HN 0.732 nan 8.190 nan 0.000 0.424 29 K N 4.559 124.943 120.400 -0.027 0.000 2.293 29 K HA 0.621 4.942 4.320 0.001 0.000 0.267 29 K C -1.153 175.357 176.600 -0.150 0.000 1.010 29 K CA -0.326 55.925 56.287 -0.061 0.000 0.875 29 K CB 1.500 33.960 32.500 -0.067 0.000 1.106 29 K HN 0.408 nan 8.250 nan 0.000 0.450 30 V N 4.268 124.097 119.914 -0.142 0.000 2.394 30 V HA 0.367 4.488 4.120 0.001 0.000 0.282 30 V C -0.263 175.720 176.094 -0.185 0.000 1.031 30 V CA -0.685 61.508 62.300 -0.179 0.000 0.881 30 V CB 1.638 33.359 31.823 -0.169 0.000 0.982 30 V HN 0.819 nan 8.190 nan 0.000 0.451 31 T N 5.990 120.435 114.554 -0.181 0.000 2.753 31 T HA 0.412 4.763 4.350 0.001 0.000 0.297 31 T C 0.413 175.000 174.700 -0.188 0.000 0.981 31 T CA -0.510 61.493 62.100 -0.160 0.000 0.956 31 T CB 0.201 68.992 68.868 -0.129 0.000 0.936 31 T HN 0.830 nan 8.240 nan 0.000 0.463 32 R N 1.577 121.930 120.500 -0.245 0.000 2.772 32 R HA 0.234 4.575 4.340 0.001 0.000 0.358 32 R C 0.591 176.818 176.300 -0.121 0.000 1.143 32 R CA -0.595 55.308 56.100 -0.329 0.000 1.153 32 R CB -0.726 29.089 30.300 -0.809 0.000 1.329 32 R HN 0.419 nan 8.270 nan 0.000 0.615 33 N N -0.120 118.545 118.700 -0.057 0.000 2.396 33 N HA -0.124 4.617 4.740 0.001 0.000 0.180 33 N C 0.387 175.905 175.510 0.013 0.000 1.028 33 N CA 1.283 54.318 53.050 -0.024 0.000 0.893 33 N CB 0.170 38.643 38.487 -0.023 0.000 0.967 33 N HN 0.460 nan 8.380 nan 0.000 0.440 34 T N -5.129 109.453 114.554 0.048 0.000 2.883 34 T HA 0.727 5.078 4.350 0.001 0.000 0.284 34 T C 0.896 175.690 174.700 0.157 0.000 1.041 34 T CA -0.537 61.608 62.100 0.076 0.000 1.007 34 T CB 1.293 70.197 68.868 0.061 0.000 1.220 34 T HN 0.034 nan 8.240 nan 0.000 0.552 35 A N -0.123 122.771 122.820 0.124 0.000 2.168 35 A HA 0.175 4.496 4.320 0.001 0.000 0.215 35 A C 1.550 179.215 177.584 0.136 0.000 1.152 35 A CA 0.615 52.726 52.037 0.124 0.000 0.716 35 A CB -0.630 18.398 19.000 0.047 0.000 0.794 35 A HN 0.619 nan 8.150 nan 0.000 0.465 36 R N 1.393 121.990 120.500 0.162 0.000 2.870 36 R HA 0.214 4.555 4.340 0.001 0.000 0.254 36 R C -0.592 175.877 176.300 0.282 0.000 1.392 36 R CA -0.261 55.933 56.100 0.157 0.000 1.322 36 R CB -1.241 29.117 30.300 0.097 0.000 1.205 36 R HN 0.644 nan 8.270 nan 0.000 0.597 37 H N 1.388 120.561 119.070 0.172 0.000 2.871 37 H HA 0.086 4.643 4.556 0.001 0.000 0.355 37 H C -0.058 175.417 175.328 0.244 0.000 1.092 37 H CA -0.116 56.052 56.048 0.200 0.000 1.420 37 H CB 0.979 30.909 29.762 0.280 0.000 1.400 37 H HN 0.387 nan 8.280 nan 0.000 0.604 38 E N 1.948 122.262 120.200 0.190 0.000 2.277 38 E HA 0.365 4.716 4.350 0.001 0.000 0.266 38 E C -0.536 175.965 176.600 -0.165 0.000 0.901 38 E CA -0.815 55.612 56.400 0.045 0.000 0.782 38 E CB 2.621 32.314 29.700 -0.012 0.000 1.228 38 E HN 0.330 nan 8.360 nan 0.000 0.424 39 I N 1.911 122.293 120.570 -0.314 0.000 2.447 39 I HA 0.263 4.433 4.170 0.001 0.000 0.287 39 I C -0.359 175.607 176.117 -0.251 0.000 1.023 39 I CA -0.518 60.510 61.300 -0.453 0.000 1.083 39 I CB 1.544 38.963 38.000 -0.968 0.000 1.245 39 I HN 0.330 nan 8.210 nan 0.000 0.434 40 Q N 3.895 123.576 119.800 -0.199 0.000 2.331 40 Q HA 0.423 4.764 4.340 0.001 0.000 0.267 40 Q C -1.183 174.810 176.000 -0.012 0.000 1.006 40 Q CA -0.666 55.082 55.803 -0.092 0.000 0.818 40 Q CB 2.792 31.428 28.738 -0.170 0.000 1.276 40 Q HN 0.366 nan 8.270 nan 0.000 0.450 41 D N 3.584 124.035 120.400 0.085 0.000 2.505 41 D HA 0.465 5.106 4.640 0.001 0.000 0.250 41 D C -1.413 174.970 176.300 0.137 0.000 1.164 41 D CA -0.241 53.884 54.000 0.207 0.000 0.870 41 D CB 0.818 41.925 40.800 0.513 0.000 1.160 41 D HN 0.440 nan 8.370 nan 0.000 0.549 42 L N 2.709 123.985 121.223 0.089 0.000 2.333 42 L HA 0.547 4.888 4.340 0.001 0.000 0.263 42 L C 0.116 177.019 176.870 0.056 0.000 1.014 42 L CA -1.003 53.800 54.840 -0.062 0.000 0.820 42 L CB 2.351 44.325 42.059 -0.142 0.000 1.352 42 L HN 0.276 nan 8.230 nan 0.000 0.421 43 N N 0.701 119.377 118.700 -0.040 0.000 2.573 43 N HA 0.454 5.195 4.740 0.001 0.000 0.262 43 N C -1.585 173.908 175.510 -0.028 0.000 1.029 43 N CA -0.335 52.754 53.050 0.064 0.000 0.882 43 N CB 1.514 40.099 38.487 0.163 0.000 1.204 43 N HN 0.249 nan 8.380 nan 0.000 0.519 44 V N 2.138 122.043 119.914 -0.016 0.000 2.532 44 V HA 0.486 4.606 4.120 0.001 0.000 0.295 44 V C 0.251 176.326 176.094 -0.030 0.000 1.041 44 V CA -0.242 62.047 62.300 -0.018 0.000 0.926 44 V CB 1.625 33.456 31.823 0.014 0.000 0.992 44 V HN 0.527 nan 8.190 nan 0.000 0.457 45 T N 2.916 117.449 114.554 -0.036 0.000 2.879 45 T HA 0.461 4.811 4.350 0.001 0.000 0.290 45 T C -0.521 174.113 174.700 -0.111 0.000 0.993 45 T CA -0.424 61.627 62.100 -0.082 0.000 0.975 45 T CB 1.499 70.307 68.868 -0.099 0.000 0.981 45 T HN 0.741 nan 8.240 nan 0.000 0.439 46 S N 3.638 119.227 115.700 -0.185 0.000 2.605 46 S HA 0.567 5.038 4.470 0.001 0.000 0.308 46 S C -1.166 173.086 174.600 -0.579 0.000 1.113 46 S CA -0.635 57.356 58.200 -0.348 0.000 1.049 46 S CB 0.809 63.988 63.200 -0.035 0.000 1.001 46 S HN 0.657 nan 8.310 nan 0.000 0.480 47 Q N 3.438 122.726 119.800 -0.853 0.000 2.372 47 Q HA 0.575 4.916 4.340 0.001 0.000 0.273 47 Q C -1.140 174.351 176.000 -0.849 0.000 1.078 47 Q CA -0.822 54.528 55.803 -0.754 0.000 0.806 47 Q CB 2.333 30.758 28.738 -0.522 0.000 1.332 47 Q HN 0.641 nan 8.270 nan 0.000 0.435 48 L N 1.552 122.337 121.223 -0.732 0.000 2.334 48 L HA 0.660 5.001 4.340 0.001 0.000 0.272 48 L C -0.230 176.642 176.870 0.004 0.000 1.020 48 L CA -0.812 53.804 54.840 -0.373 0.000 0.812 48 L CB 1.403 43.295 42.059 -0.278 0.000 1.264 48 L HN 0.427 nan 8.230 nan 0.000 0.439 49 R N 0.587 121.208 120.500 0.201 0.000 2.686 49 R HA 0.811 5.152 4.340 0.001 0.000 0.283 49 R C -0.315 176.178 176.300 0.321 0.000 0.978 49 R CA -0.502 55.786 56.100 0.314 0.000 0.897 49 R CB 2.316 32.678 30.300 0.103 0.000 1.192 49 R HN 0.888 nan 8.270 nan 0.000 0.457 50 G N 1.008 109.935 108.800 0.211 0.000 2.441 50 G HA2 -0.080 3.881 3.960 0.001 0.000 0.222 50 G HA3 -0.080 3.881 3.960 0.001 0.000 0.222 50 G C -1.772 172.928 174.900 -0.335 0.000 1.254 50 G CA -0.725 44.308 45.100 -0.113 0.000 0.959 50 G HN 0.507 nan 8.290 nan 0.000 0.474 51 D N 0.373 120.500 120.400 -0.454 0.000 2.441 51 D HA 0.577 5.217 4.640 0.001 0.000 0.221 51 D C -0.239 175.793 176.300 -0.447 0.000 1.156 51 D CA -0.393 53.436 54.000 -0.285 0.000 0.896 51 D CB -0.293 40.486 40.800 -0.035 0.000 1.028 51 D HN 0.220 nan 8.370 nan 0.000 0.509 52 F N 2.059 122.105 119.950 0.160 0.000 2.805 52 F HA 0.198 4.726 4.527 0.001 0.000 0.317 52 F C 1.715 177.589 175.800 0.122 0.000 1.146 52 F CA -0.600 57.478 58.000 0.131 0.000 1.265 52 F CB 0.576 39.680 39.000 0.174 0.000 0.992 52 F HN 0.261 nan 8.300 nan 0.000 0.511 53 E N 1.952 122.226 120.200 0.124 0.000 2.038 53 E HA -0.222 4.128 4.350 0.001 0.000 0.195 53 E C 2.311 178.947 176.600 0.059 0.000 1.000 53 E CA 1.966 58.402 56.400 0.061 0.000 0.803 53 E CB -0.103 29.599 29.700 0.002 0.000 0.750 53 E HN 0.327 nan 8.360 nan 0.000 0.448 54 A N 0.649 123.456 122.820 -0.020 0.000 1.933 54 A HA -0.051 4.269 4.320 0.001 0.000 0.218 54 A C 2.433 179.982 177.584 -0.059 0.000 1.175 54 A CA 2.107 54.099 52.037 -0.075 0.000 0.628 54 A CB -1.013 17.873 19.000 -0.189 0.000 0.814 54 A HN 0.412 nan 8.150 nan 0.000 0.444 55 A N -0.821 121.978 122.820 -0.034 0.000 1.933 55 A HA -0.134 4.187 4.320 0.001 0.000 0.218 55 A C 1.964 179.465 177.584 -0.138 0.000 1.175 55 A CA 1.978 53.948 52.037 -0.112 0.000 0.628 55 A CB -0.729 18.177 19.000 -0.157 0.000 0.814 55 A HN 0.673 nan 8.150 nan 0.000 0.444 56 H N -0.565 118.465 119.070 -0.066 0.000 2.329 56 H HA -0.026 4.530 4.556 0.001 0.000 0.306 56 H C 2.628 177.925 175.328 -0.052 0.000 1.062 56 H CA 2.118 58.131 56.048 -0.058 0.000 1.364 56 H CB -0.395 29.348 29.762 -0.031 0.000 1.409 56 H HN 0.615 nan 8.280 nan 0.000 0.519 57 T N -2.444 112.166 114.554 0.094 0.000 3.023 57 T HA 0.153 4.504 4.350 0.001 0.000 0.266 57 T C 1.768 176.462 174.700 -0.009 0.000 1.093 57 T CA 0.867 62.984 62.100 0.028 0.000 1.129 57 T CB 0.029 68.905 68.868 0.013 0.000 0.899 57 T HN 0.329 nan 8.240 nan 0.000 0.491 58 A N -0.170 122.633 122.820 -0.029 0.000 2.498 58 A HA 0.701 5.022 4.320 0.001 0.000 0.238 58 A C 1.757 179.301 177.584 -0.067 0.000 1.225 58 A CA 0.474 52.481 52.037 -0.050 0.000 0.978 58 A CB -0.148 18.816 19.000 -0.059 0.000 1.142 58 A HN 1.299 nan 8.150 nan 0.000 0.552 59 G N 0.482 109.232 108.800 -0.084 0.000 2.143 59 G HA2 -0.245 3.716 3.960 0.001 0.000 0.248 59 G HA3 -0.245 3.716 3.960 0.001 0.000 0.248 59 G C -0.182 174.652 174.900 -0.110 0.000 0.991 59 G CA 0.422 45.461 45.100 -0.101 0.000 0.689 59 G HN 0.688 nan 8.290 nan 0.000 0.522 60 D N 0.269 120.595 120.400 -0.122 0.000 2.380 60 D HA 0.329 4.970 4.640 0.001 0.000 0.230 60 D C 1.080 177.276 176.300 -0.173 0.000 1.154 60 D CA -0.757 53.158 54.000 -0.142 0.000 0.859 60 D CB 0.052 40.757 40.800 -0.160 0.000 1.045 60 D HN 0.082 nan 8.370 nan 0.000 0.495 61 N N 3.036 121.645 118.700 -0.151 0.000 2.370 61 N HA 0.041 4.782 4.740 0.001 0.000 0.198 61 N C 1.317 176.743 175.510 -0.139 0.000 1.156 61 N CA 0.105 53.066 53.050 -0.149 0.000 0.839 61 N CB 0.617 39.031 38.487 -0.122 0.000 0.989 61 N HN 0.513 nan 8.380 nan 0.000 0.468 62 A N 0.428 123.133 122.820 -0.192 0.000 1.986 62 A HA -0.195 4.125 4.320 0.001 0.000 0.220 62 A C 1.434 178.886 177.584 -0.220 0.000 1.171 62 A CA 1.441 53.365 52.037 -0.189 0.000 0.640 62 A CB -0.432 18.421 19.000 -0.245 0.000 0.811 62 A HN 0.268 nan 8.150 nan 0.000 0.451 63 H N -1.422 117.351 119.070 -0.495 0.000 2.553 63 H HA 0.226 4.783 4.556 0.001 0.000 0.265 63 H C 0.188 175.534 175.328 0.029 0.000 0.964 63 H CA -0.135 55.447 56.048 -0.778 0.000 1.156 63 H CB -0.204 29.008 29.762 -0.918 0.000 1.411 63 H HN 0.172 nan 8.280 nan 0.000 0.558 64 V N 2.612 122.581 119.914 0.092 0.000 2.287 64 V HA 0.010 4.131 4.120 0.001 0.000 0.246 64 V C 0.420 176.585 176.094 0.119 0.000 1.165 64 V CA -0.366 61.948 62.300 0.023 0.000 1.088 64 V CB -0.209 31.479 31.823 -0.226 0.000 1.242 64 V HN -0.031 nan 8.190 nan 0.000 0.497 65 V N 5.221 125.273 119.914 0.230 0.000 2.434 65 V HA 0.172 4.293 4.120 0.001 0.000 0.281 65 V C 1.273 177.443 176.094 0.127 0.000 1.005 65 V CA 0.072 62.416 62.300 0.073 0.000 1.089 65 V CB 0.208 31.938 31.823 -0.156 0.000 0.978 65 V HN 0.931 nan 8.190 nan 0.000 0.474 66 A N 4.801 127.677 122.820 0.093 0.000 2.603 66 A HA 0.124 4.445 4.320 0.001 0.000 0.235 66 A C 1.772 179.387 177.584 0.050 0.000 1.035 66 A CA 0.634 52.718 52.037 0.079 0.000 0.755 66 A CB 0.005 19.037 19.000 0.055 0.000 0.954 66 A HN 1.156 nan 8.150 nan 0.000 0.511 67 T N -0.220 114.361 114.554 0.045 0.000 2.759 67 T HA -0.218 4.132 4.350 0.001 0.000 0.269 67 T C 1.273 175.963 174.700 -0.017 0.000 1.042 67 T CA 1.966 64.046 62.100 -0.034 0.000 1.140 67 T CB -0.459 68.396 68.868 -0.021 0.000 0.864 67 T HN 0.748 nan 8.240 nan 0.000 0.455 68 D N 1.025 121.436 120.400 0.018 0.000 2.144 68 D HA -0.092 4.549 4.640 0.001 0.000 0.199 68 D C 2.144 178.478 176.300 0.057 0.000 0.984 68 D CA 1.505 55.528 54.000 0.037 0.000 0.834 68 D CB -0.406 40.417 40.800 0.040 0.000 0.955 68 D HN 0.414 nan 8.370 nan 0.000 0.465 69 T N -0.355 114.239 114.554 0.067 0.000 2.777 69 T HA -0.123 4.228 4.350 0.001 0.000 0.266 69 T C 1.867 176.647 174.700 0.133 0.000 1.040 69 T CA 0.970 63.137 62.100 0.110 0.000 1.141 69 T CB -0.204 68.751 68.868 0.144 0.000 0.868 69 T HN 0.266 nan 8.240 nan 0.000 0.444 70 Q N 0.689 120.529 119.800 0.068 0.000 2.084 70 Q HA -0.119 4.222 4.340 0.001 0.000 0.202 70 Q C 2.390 178.417 176.000 0.044 0.000 0.978 70 Q CA 1.256 57.090 55.803 0.053 0.000 0.844 70 Q CB -0.155 28.426 28.738 -0.261 0.000 0.898 70 Q HN 0.432 nan 8.270 nan 0.000 0.426 71 K N 0.667 121.072 120.400 0.009 0.000 2.026 71 K HA -0.189 4.132 4.320 0.001 0.000 0.208 71 K C 1.642 178.273 176.600 0.052 0.000 1.048 71 K CA 1.443 57.734 56.287 0.006 0.000 0.929 71 K CB 0.036 32.575 32.500 0.065 0.000 0.713 71 K HN 0.134 nan 8.250 nan 0.000 0.439 72 N N 0.408 119.171 118.700 0.106 0.000 2.104 72 N HA -0.128 4.612 4.740 0.001 0.000 0.190 72 N C 1.705 177.236 175.510 0.035 0.000 1.024 72 N CA 1.942 55.073 53.050 0.135 0.000 0.853 72 N CB -0.822 37.726 38.487 0.102 0.000 1.008 72 N HN 0.275 nan 8.380 nan 0.000 0.424 73 T N 1.002 115.509 114.554 -0.078 0.000 2.759 73 T HA -0.063 4.287 4.350 0.001 0.000 0.269 73 T C 2.176 176.580 174.700 -0.494 0.000 1.042 73 T CA 0.776 62.631 62.100 -0.408 0.000 1.140 73 T CB -0.383 68.175 68.868 -0.517 0.000 0.864 73 T HN -0.016 nan 8.240 nan 0.000 0.455 74 V N 0.368 120.117 119.914 -0.275 0.000 2.255 74 V HA -0.202 3.918 4.120 0.001 0.000 0.247 74 V C 2.172 178.238 176.094 -0.047 0.000 1.051 74 V CA 1.671 63.839 62.300 -0.221 0.000 1.018 74 V CB -0.743 30.911 31.823 -0.282 0.000 0.641 74 V HN 0.470 nan 8.190 nan 0.000 0.445 75 Y N 0.447 120.794 120.300 0.079 0.000 2.242 75 Y HA -0.071 4.480 4.550 0.001 0.000 0.291 75 Y C 2.485 178.458 175.900 0.122 0.000 1.137 75 Y CA 1.015 59.178 58.100 0.105 0.000 1.181 75 Y CB -1.085 37.411 38.460 0.060 0.000 0.989 75 Y HN 0.187 nan 8.280 nan 0.000 0.527 76 A N -0.317 122.633 122.820 0.216 0.000 1.902 76 A HA -0.161 4.160 4.320 0.001 0.000 0.217 76 A C 2.176 179.966 177.584 0.342 0.000 1.181 76 A CA 1.365 53.523 52.037 0.202 0.000 0.623 76 A CB -1.287 17.777 19.000 0.107 0.000 0.818 76 A HN 0.512 nan 8.150 nan 0.000 0.443 77 F N -0.228 119.752 119.950 0.051 0.000 2.259 77 F HA -0.099 4.429 4.527 0.001 0.000 0.298 77 F C 2.817 178.791 175.800 0.291 0.000 1.088 77 F CA 0.250 58.290 58.000 0.066 0.000 1.358 77 F CB -0.050 38.874 39.000 -0.127 0.000 1.040 77 F HN 0.326 nan 8.300 nan 0.000 0.505 78 A N 0.496 123.659 122.820 0.571 0.000 2.019 78 A HA -0.260 4.061 4.320 0.001 0.000 0.219 78 A C 1.968 179.742 177.584 0.317 0.000 1.164 78 A CA 1.650 53.965 52.037 0.464 0.000 0.644 78 A CB -0.677 18.503 19.000 0.299 0.000 0.805 78 A HN 0.277 nan 8.150 nan 0.000 0.449 79 R N 0.747 121.398 120.500 0.251 0.000 2.120 79 R HA -0.120 4.221 4.340 0.001 0.000 0.234 79 R C 0.894 177.259 176.300 0.109 0.000 1.123 79 R CA 1.980 58.169 56.100 0.149 0.000 0.975 79 R CB -0.511 29.866 30.300 0.128 0.000 0.866 79 R HN 0.492 nan 8.270 nan 0.000 0.446 80 D N -0.188 120.293 120.400 0.136 0.000 2.355 80 D HA 0.120 4.760 4.640 0.001 0.000 0.218 80 D C 0.607 176.955 176.300 0.079 0.000 1.004 80 D CA 1.185 55.229 54.000 0.073 0.000 0.880 80 D CB 0.045 40.860 40.800 0.025 0.000 0.911 80 D HN 0.445 nan 8.370 nan 0.000 0.528 81 G N 1.251 110.137 108.800 0.143 0.000 2.787 81 G HA2 -0.082 3.879 3.960 0.001 0.000 0.685 81 G HA3 -0.082 3.879 3.960 0.001 0.000 0.685 81 G C -0.599 174.407 174.900 0.177 0.000 1.437 81 G CA -0.408 44.704 45.100 0.021 0.000 0.872 81 G HN 0.221 nan 8.290 nan 0.000 0.566 82 F N -2.548 117.392 119.950 -0.017 0.000 2.628 82 F HA 0.830 5.358 4.527 0.001 0.000 0.309 82 F C 0.762 176.558 175.800 -0.006 0.000 1.108 82 F CA -0.533 57.481 58.000 0.023 0.000 0.971 82 F CB 0.868 39.931 39.000 0.105 0.000 1.279 82 F HN 1.169 nan 8.300 nan 0.000 0.441 83 A N 0.923 123.802 122.820 0.098 0.000 1.929 83 A HA 0.338 4.658 4.320 0.001 0.000 0.216 83 A C 0.923 178.564 177.584 0.095 0.000 1.176 83 A CA 1.861 53.926 52.037 0.046 0.000 0.628 83 A CB -0.731 18.319 19.000 0.082 0.000 0.816 83 A HN 1.168 nan 8.150 nan 0.000 0.444 84 T N -6.672 108.015 114.554 0.221 0.000 2.843 84 T HA 0.420 4.770 4.350 0.001 0.000 0.302 84 T C 0.571 175.423 174.700 0.253 0.000 1.232 84 T CA 0.248 62.473 62.100 0.208 0.000 1.009 84 T CB 1.018 69.997 68.868 0.185 0.000 1.254 84 T HN -0.078 nan 8.240 nan 0.000 0.504 85 T N 0.894 115.517 114.554 0.114 0.000 2.746 85 T HA -0.074 4.277 4.350 0.001 0.000 0.267 85 T C 1.613 176.264 174.700 -0.081 0.000 1.039 85 T CA 2.071 64.175 62.100 0.006 0.000 1.142 85 T CB -0.411 68.405 68.868 -0.088 0.000 0.866 85 T HN 0.768 nan 8.240 nan 0.000 0.444 86 E N 0.924 120.976 120.200 -0.247 0.000 2.077 86 E HA -0.096 4.255 4.350 0.001 0.000 0.193 86 E C 2.269 178.668 176.600 -0.336 0.000 0.989 86 E CA 0.942 57.035 56.400 -0.512 0.000 0.800 86 E CB -0.149 28.678 29.700 -1.455 0.000 0.746 86 E HN 0.439 nan 8.360 nan 0.000 0.452 87 E N -0.451 119.652 120.200 -0.162 0.000 2.153 87 E HA -0.162 4.189 4.350 0.001 0.000 0.194 87 E C 1.502 178.113 176.600 0.019 0.000 0.988 87 E CA 0.738 57.136 56.400 -0.003 0.000 0.811 87 E CB -0.156 29.622 29.700 0.130 0.000 0.746 87 E HN 0.205 nan 8.360 nan 0.000 0.466 88 F N 0.387 120.244 119.950 -0.154 0.000 2.146 88 F HA -0.084 4.444 4.527 0.001 0.000 0.298 88 F C 1.634 177.277 175.800 -0.263 0.000 1.096 88 F CA 1.180 59.003 58.000 -0.295 0.000 1.275 88 F CB -0.117 38.446 39.000 -0.728 0.000 1.008 88 F HN -0.019 nan 8.300 nan 0.000 0.480 89 L N -0.541 120.556 121.223 -0.209 0.000 2.093 89 L HA -0.218 4.122 4.340 0.001 0.000 0.208 89 L C 2.460 179.108 176.870 -0.369 0.000 1.085 89 L CA 0.985 55.656 54.840 -0.282 0.000 0.755 89 L CB -0.787 41.200 42.059 -0.120 0.000 0.904 89 L HN 0.194 nan 8.230 nan 0.000 0.435 90 L N -0.458 120.603 121.223 -0.271 0.000 2.083 90 L HA -0.217 4.123 4.340 0.001 0.000 0.209 90 L C 2.885 179.574 176.870 -0.300 0.000 1.083 90 L CA 1.194 55.884 54.840 -0.250 0.000 0.752 90 L CB -0.463 41.511 42.059 -0.141 0.000 0.899 90 L HN 0.254 nan 8.230 nan 0.000 0.433 91 R N 0.449 120.776 120.500 -0.289 0.000 2.073 91 R HA -0.159 4.182 4.340 0.001 0.000 0.234 91 R C 2.342 178.477 176.300 -0.276 0.000 1.134 91 R CA 1.356 57.287 56.100 -0.282 0.000 0.952 91 R CB -0.221 29.896 30.300 -0.304 0.000 0.850 91 R HN 0.298 nan 8.270 nan 0.000 0.433 92 L N -0.290 120.686 121.223 -0.411 0.000 2.012 92 L HA -0.118 4.223 4.340 0.001 0.000 0.210 92 L C 2.625 179.071 176.870 -0.707 0.000 1.073 92 L CA 1.571 56.132 54.840 -0.464 0.000 0.748 92 L CB -0.847 40.851 42.059 -0.601 0.000 0.891 92 L HN 0.448 nan 8.230 nan 0.000 0.431 93 G N 0.039 108.093 108.800 -1.243 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 1.667 176.176 174.900 -0.651 0.000 1.168 93 G CA 0.755 44.819 45.100 -1.726 0.000 0.771 93 G HN 0.321 nan 8.290 nan 0.000 0.551 94 K N -0.471 119.697 120.400 -0.387 0.000 2.097 94 K HA -0.088 4.232 4.320 0.001 0.000 0.206 94 K C 2.200 178.702 176.600 -0.165 0.000 1.049 94 K CA 1.234 57.399 56.287 -0.203 0.000 0.933 94 K CB -0.287 32.113 32.500 -0.166 0.000 0.717 94 K HN 0.517 nan 8.250 nan 0.000 0.442 95 H N 0.376 119.281 119.070 -0.274 0.000 2.290 95 H HA -0.154 4.403 4.556 0.001 0.000 0.298 95 H C 1.652 176.802 175.328 -0.297 0.000 1.087 95 H CA 2.031 57.899 56.048 -0.301 0.000 1.291 95 H CB -0.212 29.352 29.762 -0.330 0.000 1.369 95 H HN 0.082 nan 8.280 nan 0.000 0.492 96 F N 0.381 120.275 119.950 -0.094 0.000 2.186 96 F HA -0.110 4.418 4.527 0.001 0.000 0.299 96 F C 2.925 178.771 175.800 0.077 0.000 1.090 96 F CA 1.612 59.656 58.000 0.073 0.000 1.307 96 F CB -0.957 38.264 39.000 0.370 0.000 1.019 96 F HN 0.424 nan 8.300 nan 0.000 0.489 97 T N -2.154 112.518 114.554 0.197 0.000 2.770 97 T HA -0.140 4.210 4.350 0.001 0.000 0.263 97 T C 1.693 176.360 174.700 -0.054 0.000 1.039 97 T CA 1.443 63.610 62.100 0.112 0.000 1.142 97 T CB -0.567 68.371 68.868 0.117 0.000 0.868 97 T HN 0.307 nan 8.240 nan 0.000 0.435 98 E N 1.098 121.217 120.200 -0.134 0.000 2.216 98 E HA 0.118 4.468 4.350 0.001 0.000 0.192 98 E C 2.374 178.772 176.600 -0.337 0.000 0.988 98 E CA 0.554 56.835 56.400 -0.197 0.000 0.834 98 E CB -0.351 29.244 29.700 -0.175 0.000 0.772 98 E HN 0.687 nan 8.360 nan 0.000 0.479 99 G N 0.159 108.648 108.800 -0.518 0.000 2.650 99 G HA2 -0.038 3.923 3.960 0.001 0.000 0.214 99 G HA3 -0.038 3.923 3.960 0.001 0.000 0.214 99 G C 0.037 174.153 174.900 -1.306 0.000 1.136 99 G CA 0.105 44.649 45.100 -0.926 0.000 0.789 99 G HN 0.015 nan 8.290 nan 0.000 0.536 100 F N 0.306 119.998 119.950 -0.430 0.000 2.617 100 F HA 0.334 4.862 4.527 0.001 0.000 0.325 100 F C 0.275 175.615 175.800 -0.768 0.000 1.179 100 F CA -1.562 55.962 58.000 -0.793 0.000 0.965 100 F CB 1.714 40.123 39.000 -0.985 0.000 1.232 100 F HN -0.124 nan 8.300 nan 0.000 0.461 101 D N 1.808 121.876 120.400 -0.553 0.000 2.133 101 D HA -0.223 4.418 4.640 0.001 0.000 0.195 101 D C 1.800 177.985 176.300 -0.191 0.000 0.997 101 D CA 1.990 55.829 54.000 -0.268 0.000 0.840 101 D CB -0.138 40.607 40.800 -0.092 0.000 0.947 101 D HN 0.780 nan 8.370 nan 0.000 0.452 102 W N 1.063 122.286 121.300 -0.128 0.000 2.937 102 W HA 0.230 4.891 4.660 0.001 0.000 0.245 102 W C 0.267 176.659 176.519 -0.211 0.000 1.306 102 W CA -0.311 56.874 57.345 -0.267 0.000 1.470 102 W CB -0.489 28.571 29.460 -0.665 0.000 1.132 102 W HN -0.346 nan 8.180 nan 0.000 0.675 103 V N 3.393 123.144 119.914 -0.272 0.000 2.353 103 V HA 0.106 4.227 4.120 0.001 0.000 0.264 103 V C 1.256 177.364 176.094 0.023 0.000 1.049 103 V CA 0.553 62.845 62.300 -0.014 0.000 0.896 103 V CB 0.652 32.540 31.823 0.108 0.000 1.025 103 V HN 0.322 nan 8.190 nan 0.000 0.475 104 T N 0.884 115.468 114.554 0.051 0.000 3.060 104 T HA 0.494 4.845 4.350 0.001 0.000 0.249 104 T C 0.774 175.534 174.700 0.100 0.000 1.079 104 T CA 0.473 62.605 62.100 0.053 0.000 1.013 104 T CB 0.555 69.443 68.868 0.033 0.000 0.975 104 T HN 0.931 nan 8.240 nan 0.000 0.518 105 G N -1.084 107.810 108.800 0.155 0.000 2.364 105 G HA2 0.592 4.553 3.960 0.001 0.000 0.286 105 G HA3 0.592 4.553 3.960 0.001 0.000 0.286 105 G C -0.612 174.400 174.900 0.186 0.000 1.241 105 G CA -0.117 45.105 45.100 0.204 0.000 0.887 105 G HN 0.932 nan 8.290 nan 0.000 0.484 106 G N -1.323 107.493 108.800 0.027 0.000 2.317 106 G HA2 0.600 4.561 3.960 0.001 0.000 0.293 106 G HA3 0.600 4.561 3.960 0.001 0.000 0.293 106 G C -1.779 172.726 174.900 -0.657 0.000 1.287 106 G CA -0.105 44.683 45.100 -0.520 0.000 0.850 106 G HN 0.847 nan 8.290 nan 0.000 0.515 107 R N -0.133 119.726 120.500 -1.069 0.000 2.510 107 R HA 0.468 4.809 4.340 0.001 0.000 0.294 107 R C -1.634 174.196 176.300 -0.783 0.000 1.056 107 R CA -0.773 54.964 56.100 -0.605 0.000 0.918 107 R CB 1.120 31.209 30.300 -0.353 0.000 1.187 107 R HN 0.539 nan 8.270 nan 0.000 0.437 108 W N 3.579 124.818 121.300 -0.102 0.000 2.656 108 W HA 0.686 5.347 4.660 0.001 0.000 0.327 108 W C -0.570 175.874 176.519 -0.124 0.000 1.041 108 W CA -0.796 56.480 57.345 -0.116 0.000 1.229 108 W CB 2.213 31.609 29.460 -0.106 0.000 1.397 108 W HN 0.625 nan 8.180 nan 0.000 0.479 109 A N 1.934 124.773 122.820 0.031 0.000 2.527 109 A HA 1.025 5.345 4.320 0.001 0.000 0.293 109 A C -1.423 176.135 177.584 -0.045 0.000 1.117 109 A CA -0.630 51.387 52.037 -0.033 0.000 0.723 109 A CB 1.912 20.865 19.000 -0.079 0.000 1.313 109 A HN 0.806 nan 8.150 nan 0.000 0.411 110 A N 0.087 122.852 122.820 -0.091 0.000 2.604 110 A HA 0.687 5.007 4.320 0.001 0.000 0.295 110 A C -1.382 176.075 177.584 -0.212 0.000 1.067 110 A CA -0.454 51.506 52.037 -0.129 0.000 0.683 110 A CB 1.142 20.075 19.000 -0.112 0.000 1.281 110 A HN 0.775 nan 8.150 nan 0.000 0.407 111 Q N 0.727 120.339 119.800 -0.313 0.000 2.316 111 Q HA 0.518 4.859 4.340 0.001 0.000 0.264 111 Q C -0.805 174.703 176.000 -0.819 0.000 0.987 111 Q CA -0.457 55.035 55.803 -0.518 0.000 0.852 111 Q CB 2.436 30.852 28.738 -0.537 0.000 1.287 111 Q HN 0.711 nan 8.270 nan 0.000 0.448 112 Q N 2.984 122.300 119.800 -0.807 0.000 2.322 112 Q HA 0.428 4.769 4.340 0.001 0.000 0.265 112 Q C -1.540 173.834 176.000 -1.043 0.000 0.985 112 Q CA -0.442 54.872 55.803 -0.815 0.000 0.849 112 Q CB 0.865 29.232 28.738 -0.618 0.000 1.274 112 Q HN 0.507 nan 8.270 nan 0.000 0.449 113 F N 3.159 122.869 119.950 -0.401 0.000 2.421 113 F HA 0.458 4.986 4.527 0.001 0.000 0.337 113 F C -0.377 175.179 175.800 -0.407 0.000 1.105 113 F CA -0.814 56.952 58.000 -0.389 0.000 1.049 113 F CB 0.966 39.863 39.000 -0.172 0.000 1.139 113 F HN 0.448 nan 8.300 nan 0.000 0.479 114 F N 0.888 120.886 119.950 0.081 0.000 2.397 114 F HA 0.461 4.989 4.527 0.001 0.000 0.331 114 F C -0.717 175.022 175.800 -0.102 0.000 1.090 114 F CA -0.764 57.272 58.000 0.059 0.000 1.065 114 F CB 1.075 40.106 39.000 0.051 0.000 1.184 114 F HN 0.361 nan 8.300 nan 0.000 0.499 115 W N 1.387 122.847 121.300 0.266 0.000 2.915 115 W HA 0.421 5.082 4.660 0.001 0.000 0.337 115 W C -1.186 175.470 176.519 0.228 0.000 1.102 115 W CA -0.626 56.830 57.345 0.185 0.000 1.224 115 W CB 1.437 30.923 29.460 0.044 0.000 1.416 115 W HN 0.275 nan 8.180 nan 0.000 0.503 116 D N 1.641 122.323 120.400 0.469 0.000 2.342 116 D HA 0.389 5.029 4.640 0.001 0.000 0.243 116 D C -0.054 176.496 176.300 0.417 0.000 1.019 116 D CA -0.874 53.339 54.000 0.355 0.000 0.864 116 D CB 1.741 42.663 40.800 0.204 0.000 1.315 116 D HN 0.140 nan 8.370 nan 0.000 0.468 117 R N 0.687 121.370 120.500 0.304 0.000 2.641 117 R HA 0.360 4.701 4.340 0.001 0.000 0.269 117 R C 0.196 176.521 176.300 0.041 0.000 1.074 117 R CA -0.279 55.875 56.100 0.090 0.000 1.133 117 R CB 0.843 31.142 30.300 -0.002 0.000 1.029 117 R HN 0.342 nan 8.270 nan 0.000 0.488 118 I N 3.016 123.552 120.570 -0.057 0.000 2.301 118 I HA 0.026 4.196 4.170 0.001 0.000 0.292 118 I C -0.119 175.993 176.117 -0.009 0.000 1.046 118 I CA -0.146 61.142 61.300 -0.020 0.000 1.282 118 I CB 0.628 38.590 38.000 -0.063 0.000 1.409 118 I HN 0.712 nan 8.210 nan 0.000 0.484 119 N N 4.192 122.897 118.700 0.007 0.000 2.721 119 N HA -0.252 4.489 4.740 0.001 0.000 0.249 119 N C 0.248 175.752 175.510 -0.011 0.000 1.072 119 N CA 1.133 54.184 53.050 0.003 0.000 0.710 119 N CB -0.997 37.491 38.487 0.003 0.000 0.993 119 N HN 0.809 nan 8.380 nan 0.000 0.547 120 D N -2.176 118.218 120.400 -0.010 0.000 2.983 120 D HA -0.286 4.355 4.640 0.001 0.000 0.225 120 D C -0.183 176.076 176.300 -0.069 0.000 1.174 120 D CA 1.186 55.171 54.000 -0.025 0.000 0.831 120 D CB -0.916 39.871 40.800 -0.022 0.000 1.104 120 D HN 0.683 nan 8.370 nan 0.000 0.421 121 H N 0.433 119.380 119.070 -0.204 0.000 2.948 121 H HA 0.009 4.566 4.556 0.001 0.000 0.351 121 H C 0.941 176.045 175.328 -0.372 0.000 1.079 121 H CA 1.034 56.902 56.048 -0.299 0.000 1.407 121 H CB 0.877 30.417 29.762 -0.370 0.000 1.373 121 H HN 0.079 nan 8.280 nan 0.000 0.605 122 D N 1.206 121.434 120.400 -0.285 0.000 2.219 122 D HA -0.123 4.518 4.640 0.001 0.000 0.205 122 D C 1.119 177.371 176.300 -0.081 0.000 0.970 122 D CA 1.391 55.307 54.000 -0.140 0.000 0.851 122 D CB 0.088 40.812 40.800 -0.126 0.000 0.943 122 D HN 0.749 nan 8.370 nan 0.000 0.488 123 H N -2.529 116.515 119.070 -0.043 0.000 2.904 123 H HA 0.660 5.217 4.556 0.001 0.000 0.242 123 H C -0.750 174.343 175.328 -0.391 0.000 1.193 123 H CA -0.455 55.459 56.048 -0.223 0.000 0.946 123 H CB -0.156 29.415 29.762 -0.318 0.000 2.135 123 H HN -0.061 nan 8.280 nan 0.000 0.652 124 A N 1.229 123.487 122.820 -0.937 0.000 2.356 124 A HA 0.655 4.975 4.320 0.001 0.000 0.310 124 A C -1.622 175.493 177.584 -0.782 0.000 1.075 124 A CA -0.477 51.133 52.037 -0.710 0.000 0.746 124 A CB 1.351 19.795 19.000 -0.927 0.000 1.221 124 A HN 0.190 nan 8.150 nan 0.000 0.443 125 F N 0.464 120.414 119.950 -0.000 0.000 2.650 125 F HA 0.767 5.295 4.527 0.001 0.000 0.320 125 F C 0.545 176.554 175.800 0.349 0.000 1.091 125 F CA -0.595 57.510 58.000 0.174 0.000 0.962 125 F CB 2.227 41.355 39.000 0.214 0.000 1.363 125 F HN 0.603 nan 8.300 nan 0.000 0.482 126 S N 0.554 116.624 115.700 0.617 0.000 2.548 126 S HA 0.639 5.110 4.470 0.001 0.000 0.286 126 S C -0.997 173.736 174.600 0.222 0.000 1.098 126 S CA -1.101 57.340 58.200 0.402 0.000 0.930 126 S CB 2.166 65.478 63.200 0.187 0.000 1.070 126 S HN 0.563 nan 8.310 nan 0.000 0.480 127 R N 1.774 122.117 120.500 -0.263 0.000 2.491 127 R HA 0.231 4.572 4.340 0.001 0.000 0.283 127 R C -0.475 175.668 176.300 -0.262 0.000 1.072 127 R CA -0.154 55.539 56.100 -0.679 0.000 1.048 127 R CB 0.312 30.040 30.300 -0.954 0.000 0.983 127 R HN 0.803 nan 8.270 nan 0.000 0.450 128 N N 2.643 121.237 118.700 -0.176 0.000 2.589 128 N HA 0.066 4.806 4.740 0.001 0.000 0.232 128 N C -0.346 175.164 175.510 -0.001 0.000 1.015 128 N CA -0.123 52.915 53.050 -0.019 0.000 0.931 128 N CB 0.591 39.126 38.487 0.079 0.000 1.150 128 N HN 0.374 nan 8.380 nan 0.000 0.512 129 K N 0.989 121.365 120.400 -0.040 0.000 2.458 129 K HA 0.142 4.463 4.320 0.001 0.000 0.194 129 K C 0.766 177.384 176.600 0.030 0.000 1.024 129 K CA 0.001 56.277 56.287 -0.018 0.000 1.108 129 K CB 0.363 32.822 32.500 -0.069 0.000 0.846 129 K HN 0.338 nan 8.250 nan 0.000 0.518 130 S N 1.499 117.225 115.700 0.044 0.000 2.555 130 S HA -0.098 4.373 4.470 0.001 0.000 0.230 130 S C 0.306 174.948 174.600 0.070 0.000 0.978 130 S CA 0.670 58.893 58.200 0.038 0.000 0.934 130 S CB -0.298 62.914 63.200 0.020 0.000 0.766 130 S HN 0.537 nan 8.310 nan 0.000 0.533 131 E N -1.234 119.051 120.200 0.143 0.000 2.409 131 E HA 0.539 4.890 4.350 0.001 0.000 0.280 131 E C -1.934 174.831 176.600 0.275 0.000 1.079 131 E CA -0.968 55.549 56.400 0.194 0.000 0.840 131 E CB 1.276 31.111 29.700 0.225 0.000 1.309 131 E HN -0.115 nan 8.360 nan 0.000 0.447 132 V N 1.139 121.188 119.914 0.225 0.000 2.577 132 V HA 0.484 4.604 4.120 0.001 0.000 0.303 132 V C -0.363 175.800 176.094 0.115 0.000 1.042 132 V CA -0.785 61.588 62.300 0.121 0.000 0.872 132 V CB 1.697 33.570 31.823 0.082 0.000 0.998 132 V HN 0.705 nan 8.190 nan 0.000 0.423 133 R N 2.781 123.264 120.500 -0.028 0.000 2.404 133 R HA 0.722 5.063 4.340 0.001 0.000 0.291 133 R C -0.220 175.983 176.300 -0.162 0.000 1.025 133 R CA -0.048 56.046 56.100 -0.009 0.000 0.991 133 R CB 1.446 31.572 30.300 -0.290 0.000 1.053 133 R HN 0.888 nan 8.270 nan 0.000 0.479 134 T N 0.291 114.788 114.554 -0.094 0.000 2.907 134 T HA 0.806 5.157 4.350 0.001 0.000 0.292 134 T C -0.963 173.628 174.700 -0.181 0.000 1.043 134 T CA -0.884 61.120 62.100 -0.159 0.000 1.003 134 T CB 1.980 70.770 68.868 -0.130 0.000 1.084 134 T HN 0.668 nan 8.240 nan 0.000 0.483 135 A N 1.545 124.257 122.820 -0.179 0.000 2.455 135 A HA 0.775 5.096 4.320 0.001 0.000 0.300 135 A C -1.211 176.283 177.584 -0.151 0.000 1.040 135 A CA -0.785 51.146 52.037 -0.176 0.000 0.697 135 A CB 1.843 20.742 19.000 -0.168 0.000 1.265 135 A HN 1.013 nan 8.150 nan 0.000 0.407 136 V N 2.570 122.388 119.914 -0.159 0.000 2.623 136 V HA 0.556 4.676 4.120 0.001 0.000 0.304 136 V C -1.127 174.911 176.094 -0.094 0.000 1.054 136 V CA -0.423 61.803 62.300 -0.124 0.000 0.882 136 V CB 1.579 33.300 31.823 -0.169 0.000 1.002 136 V HN 0.945 nan 8.190 nan 0.000 0.424 137 L N 3.902 125.128 121.223 0.005 0.000 2.341 137 L HA 0.776 5.117 4.340 0.001 0.000 0.278 137 L C -0.487 176.480 176.870 0.162 0.000 1.005 137 L CA 0.081 54.964 54.840 0.072 0.000 0.818 137 L CB 1.775 43.899 42.059 0.109 0.000 1.259 137 L HN 0.821 nan 8.230 nan 0.000 0.418 138 E N 4.842 125.113 120.200 0.119 0.000 2.241 138 E HA 0.488 4.839 4.350 0.001 0.000 0.263 138 E C -1.529 175.182 176.600 0.185 0.000 0.882 138 E CA -0.453 56.027 56.400 0.133 0.000 0.769 138 E CB 1.322 31.045 29.700 0.038 0.000 1.185 138 E HN 0.690 nan 8.360 nan 0.000 0.415 139 I N 2.956 123.694 120.570 0.280 0.000 2.354 139 I HA 0.256 4.427 4.170 0.001 0.000 0.292 139 I C -0.205 176.009 176.117 0.162 0.000 0.989 139 I CA -0.559 60.877 61.300 0.225 0.000 1.188 139 I CB 1.926 40.093 38.000 0.277 0.000 1.342 139 I HN 0.346 nan 8.210 nan 0.000 0.457 140 S N 4.632 120.399 115.700 0.112 0.000 2.539 140 S HA 0.628 5.099 4.470 0.001 0.000 0.235 140 S C 0.308 174.945 174.600 0.061 0.000 1.326 140 S CA 0.309 58.554 58.200 0.075 0.000 1.183 140 S CB 0.319 63.548 63.200 0.048 0.000 1.073 140 S HN 1.109 nan 8.310 nan 0.000 0.480 141 G N 3.714 112.549 108.800 0.059 0.000 2.557 141 G HA2 -0.341 3.620 3.960 0.001 0.000 0.292 141 G HA3 -0.341 3.620 3.960 0.001 0.000 0.292 141 G C 1.112 176.036 174.900 0.039 0.000 1.162 141 G CA 0.832 45.956 45.100 0.040 0.000 0.964 141 G HN 1.643 nan 8.290 nan 0.000 0.541 142 S N 0.735 116.455 115.700 0.032 0.000 2.535 142 S HA 0.349 4.820 4.470 0.001 0.000 0.214 142 S C 0.726 175.350 174.600 0.040 0.000 0.980 142 S CA 1.212 59.429 58.200 0.027 0.000 0.907 142 S CB 0.385 63.596 63.200 0.018 0.000 0.790 142 S HN 0.947 nan 8.310 nan 0.000 0.510 143 E N 1.306 121.539 120.200 0.055 0.000 2.338 143 E HA 0.193 4.543 4.350 0.001 0.000 0.272 143 E C -0.976 175.677 176.600 0.087 0.000 1.029 143 E CA -0.230 56.215 56.400 0.075 0.000 0.872 143 E CB 0.499 30.254 29.700 0.091 0.000 1.015 143 E HN 0.401 nan 8.360 nan 0.000 0.417 144 Q N 2.394 122.246 119.800 0.085 0.000 2.347 144 Q HA 0.479 4.819 4.340 0.001 0.000 0.265 144 Q C -1.337 174.712 176.000 0.081 0.000 1.024 144 Q CA -0.638 55.214 55.803 0.081 0.000 0.731 144 Q CB 2.114 30.885 28.738 0.055 0.000 1.245 144 Q HN 0.564 nan 8.270 nan 0.000 0.472 145 A N 3.928 126.789 122.820 0.070 0.000 2.292 145 A HA 0.727 5.048 4.320 0.001 0.000 0.319 145 A C -0.622 176.932 177.584 -0.049 0.000 1.206 145 A CA -0.451 51.571 52.037 -0.025 0.000 0.835 145 A CB 0.507 19.439 19.000 -0.114 0.000 1.164 145 A HN 0.762 nan 8.150 nan 0.000 0.505 146 I N 2.791 123.349 120.570 -0.019 0.000 2.436 146 I HA 0.378 4.549 4.170 0.001 0.000 0.289 146 I C -0.931 175.126 176.117 -0.100 0.000 1.010 146 I CA -0.797 60.508 61.300 0.009 0.000 1.098 146 I CB 2.137 40.266 38.000 0.215 0.000 1.266 146 I HN 0.290 nan 8.210 nan 0.000 0.434 147 V N 5.600 125.357 119.914 -0.262 0.000 2.409 147 V HA 0.677 4.797 4.120 0.001 0.000 0.291 147 V C 0.164 175.976 176.094 -0.470 0.000 1.020 147 V CA -0.400 61.634 62.300 -0.443 0.000 0.848 147 V CB 1.589 33.062 31.823 -0.583 0.000 0.990 147 V HN 0.834 nan 8.190 nan 0.000 0.430 148 A N 3.749 126.088 122.820 -0.803 0.000 2.320 148 A HA 1.038 5.358 4.320 0.001 0.000 0.334 148 A C 0.218 176.928 177.584 -1.457 0.000 1.147 148 A CA 0.055 51.585 52.037 -0.845 0.000 0.820 148 A CB 1.789 20.489 19.000 -0.499 0.000 1.218 148 A HN 1.220 nan 8.150 nan 0.000 0.482 149 G N -0.847 107.419 108.800 -0.889 0.000 2.600 149 G HA2 0.561 4.522 3.960 0.001 0.000 0.293 149 G HA3 0.561 4.522 3.960 0.001 0.000 0.293 149 G C -1.635 173.243 174.900 -0.035 0.000 1.408 149 G CA -0.255 44.430 45.100 -0.693 0.000 0.782 149 G HN 1.165 nan 8.290 nan 0.000 0.482 150 I N -0.255 120.399 120.570 0.139 0.000 2.865 150 I HA 0.767 4.938 4.170 0.001 0.000 0.302 150 I C -1.064 175.132 176.117 0.132 0.000 1.140 150 I CA -0.873 60.575 61.300 0.248 0.000 1.021 150 I CB 2.292 40.460 38.000 0.281 0.000 1.233 150 I HN 0.897 nan 8.210 nan 0.000 0.427 151 E N 4.066 124.337 120.200 0.117 0.000 2.430 151 E HA 0.514 4.865 4.350 0.001 0.000 0.279 151 E C 0.011 176.646 176.600 0.058 0.000 1.003 151 E CA -0.482 55.955 56.400 0.062 0.000 0.801 151 E CB 1.630 31.353 29.700 0.039 0.000 1.313 151 E HN 0.964 nan 8.360 nan 0.000 0.459 152 G N 0.386 109.198 108.800 0.020 0.000 2.155 152 G HA2 -0.265 3.695 3.960 0.001 0.000 0.257 152 G HA3 -0.265 3.695 3.960 0.001 0.000 0.257 152 G C -0.234 174.665 174.900 -0.002 0.000 0.983 152 G CA 0.466 45.572 45.100 0.009 0.000 0.676 152 G HN 0.441 nan 8.290 nan 0.000 0.528 153 L N 2.720 123.935 121.223 -0.014 0.000 2.302 153 L HA 0.623 4.964 4.340 0.001 0.000 0.285 153 L C 0.513 177.317 176.870 -0.109 0.000 1.090 153 L CA -0.384 54.431 54.840 -0.042 0.000 0.866 153 L CB 0.309 42.348 42.059 -0.033 0.000 1.244 153 L HN 0.081 nan 8.230 nan 0.000 0.435 154 T N 4.919 119.410 114.554 -0.104 0.000 2.794 154 T HA 0.551 4.901 4.350 0.001 0.000 0.296 154 T C -0.047 174.545 174.700 -0.179 0.000 0.949 154 T CA -0.156 61.860 62.100 -0.140 0.000 1.101 154 T CB 0.862 69.672 68.868 -0.097 0.000 0.905 154 T HN 0.509 nan 8.240 nan 0.000 0.516 155 V N 2.265 122.011 119.914 -0.279 0.000 3.074 155 V HA 0.926 5.047 4.120 0.001 0.000 0.314 155 V C -0.920 175.058 176.094 -0.193 0.000 1.117 155 V CA -1.193 60.908 62.300 -0.331 0.000 1.014 155 V CB 2.065 33.417 31.823 -0.785 0.000 1.057 155 V HN 0.840 nan 8.190 nan 0.000 0.438 156 L N 1.157 122.389 121.223 0.015 0.000 2.545 156 L HA 0.643 4.984 4.340 0.001 0.000 0.258 156 L C -1.263 175.683 176.870 0.126 0.000 0.942 156 L CA -0.520 54.360 54.840 0.066 0.000 0.855 156 L CB 2.243 44.222 42.059 -0.132 0.000 1.374 156 L HN 0.841 nan 8.230 nan 0.000 0.411 157 K N 2.195 122.616 120.400 0.034 0.000 2.323 157 K HA 0.342 4.663 4.320 0.001 0.000 0.259 157 K C 0.381 176.901 176.600 -0.134 0.000 0.947 157 K CA -0.259 55.985 56.287 -0.071 0.000 0.819 157 K CB 2.001 34.381 32.500 -0.201 0.000 1.109 157 K HN 0.723 nan 8.250 nan 0.000 0.429 158 S N 0.291 115.924 115.700 -0.111 0.000 2.562 158 S HA 0.001 4.471 4.470 0.001 0.000 0.221 158 S C 0.841 175.402 174.600 -0.066 0.000 0.975 158 S CA 0.222 58.344 58.200 -0.130 0.000 0.918 158 S CB 0.187 63.339 63.200 -0.079 0.000 0.772 158 S HN 0.661 nan 8.310 nan 0.000 0.531 159 T N -1.055 113.468 114.554 -0.051 0.000 2.677 159 T HA 0.502 4.853 4.350 0.001 0.000 0.305 159 T C -0.079 174.601 174.700 -0.034 0.000 1.569 159 T CA 0.284 62.377 62.100 -0.010 0.000 0.984 159 T CB 0.803 69.694 68.868 0.037 0.000 1.629 159 T HN 1.089 nan 8.240 nan 0.000 0.494 160 G N 0.977 109.783 108.800 0.010 0.000 2.171 160 G HA2 0.020 3.981 3.960 0.001 0.000 0.238 160 G HA3 0.020 3.981 3.960 0.001 0.000 0.238 160 G C -0.021 174.702 174.900 -0.296 0.000 1.039 160 G CA 0.844 45.939 45.100 -0.009 0.000 0.759 160 G HN 1.369 nan 8.290 nan 0.000 0.501 161 S N -0.322 115.232 115.700 -0.243 0.000 2.603 161 S HA 0.676 5.147 4.470 0.001 0.000 0.274 161 S C -0.565 173.970 174.600 -0.109 0.000 1.168 161 S CA 0.340 58.392 58.200 -0.246 0.000 0.963 161 S CB 1.327 64.423 63.200 -0.173 0.000 1.078 161 S HN 0.938 nan 8.310 nan 0.000 0.477 162 E N 2.785 122.930 120.200 -0.091 0.000 2.433 162 E HA 0.726 5.076 4.350 0.001 0.000 0.273 162 E C -1.701 174.958 176.600 0.097 0.000 0.950 162 E CA -1.049 55.390 56.400 0.064 0.000 0.796 162 E CB 1.676 31.476 29.700 0.166 0.000 1.330 162 E HN 0.386 nan 8.360 nan 0.000 0.455 163 F N 1.808 121.733 119.950 -0.042 0.000 3.051 163 F HA 0.353 4.881 4.527 0.001 0.000 0.363 163 F C -1.747 174.150 175.800 0.162 0.000 1.257 163 F CA -0.084 57.886 58.000 -0.051 0.000 1.126 163 F CB 0.977 39.986 39.000 0.014 0.000 1.476 163 F HN 0.769 nan 8.300 nan 0.000 0.576 164 H N 1.644 120.587 119.070 -0.211 0.000 2.933 164 H HA 0.729 5.286 4.556 0.001 0.000 0.310 164 H C 0.566 175.697 175.328 -0.329 0.000 1.351 164 H CA -1.396 54.512 56.048 -0.234 0.000 1.137 164 H CB 1.241 30.927 29.762 -0.125 0.000 1.853 164 H HN 0.752 nan 8.280 nan 0.000 0.539 165 G N -0.720 107.950 108.800 -0.218 0.000 2.148 165 G HA2 -0.269 3.692 3.960 0.001 0.000 0.254 165 G HA3 -0.269 3.692 3.960 0.001 0.000 0.254 165 G C -0.029 174.738 174.900 -0.222 0.000 0.981 165 G CA 0.430 45.421 45.100 -0.182 0.000 0.670 165 G HN 0.821 nan 8.290 nan 0.000 0.528 166 F N 0.032 119.839 119.950 -0.237 0.000 2.370 166 F HA 0.769 5.297 4.527 0.001 0.000 0.324 166 F C -1.509 174.253 175.800 -0.063 0.000 1.116 166 F CA -3.268 54.632 58.000 -0.167 0.000 1.123 166 F CB -0.481 38.390 39.000 -0.216 0.000 1.238 166 F HN -0.041 nan 8.300 nan 0.000 0.536 167 P HA 0.267 nan 4.420 nan 0.000 0.271 167 P C -1.140 176.268 177.300 0.180 0.000 1.216 167 P CA -0.466 62.699 63.100 0.109 0.000 0.776 167 P CB 0.557 32.325 31.700 0.114 0.000 0.881 168 R N 2.120 122.666 120.500 0.078 0.000 2.423 168 R HA 0.199 4.539 4.340 0.001 0.000 0.293 168 R C 0.144 176.484 176.300 0.066 0.000 1.196 168 R CA -0.620 55.541 56.100 0.101 0.000 1.262 168 R CB 0.422 30.739 30.300 0.028 0.000 1.116 168 R HN 0.563 nan 8.270 nan 0.000 0.566 169 D N 1.667 122.120 120.400 0.088 0.000 2.398 169 D HA -0.044 4.596 4.640 0.001 0.000 0.264 169 D C 0.854 177.142 176.300 -0.020 0.000 1.263 169 D CA -0.541 53.480 54.000 0.036 0.000 1.037 169 D CB 0.772 41.613 40.800 0.067 0.000 1.101 169 D HN 0.299 nan 8.370 nan 0.000 0.551 170 K N -1.206 119.109 120.400 -0.143 0.000 2.442 170 K HA -0.163 4.158 4.320 0.001 0.000 0.198 170 K C 0.480 176.871 176.600 -0.349 0.000 1.044 170 K CA 1.089 57.197 56.287 -0.298 0.000 0.948 170 K CB -0.440 31.774 32.500 -0.475 0.000 0.762 170 K HN 0.352 nan 8.250 nan 0.000 0.472 171 Y N 1.233 121.557 120.300 0.041 0.000 2.612 171 Y HA 0.228 4.779 4.550 0.001 0.000 0.250 171 Y C -0.030 175.903 175.900 0.055 0.000 1.175 171 Y CA -0.564 57.559 58.100 0.040 0.000 1.205 171 Y CB 0.778 39.257 38.460 0.032 0.000 1.201 171 Y HN -0.129 nan 8.280 nan 0.000 0.532 172 T N 0.644 115.308 114.554 0.183 0.000 2.743 172 T HA 0.247 4.598 4.350 0.001 0.000 0.293 172 T C 1.156 175.954 174.700 0.164 0.000 0.945 172 T CA 0.295 62.506 62.100 0.186 0.000 1.030 172 T CB 1.020 70.022 68.868 0.224 0.000 0.912 172 T HN 0.434 nan 8.240 nan 0.000 0.483 173 T N 0.695 115.344 114.554 0.158 0.000 2.958 173 T HA 0.215 4.565 4.350 0.001 0.000 0.256 173 T C 0.591 175.388 174.700 0.162 0.000 0.983 173 T CA -0.486 61.694 62.100 0.133 0.000 0.924 173 T CB -0.121 68.804 68.868 0.095 0.000 1.136 173 T HN 0.324 nan 8.240 nan 0.000 0.506 174 L N 3.425 124.762 121.223 0.189 0.000 2.540 174 L HA 0.272 4.612 4.340 0.001 0.000 0.276 174 L C -0.085 177.011 176.870 0.376 0.000 1.212 174 L CA 0.430 55.398 54.840 0.214 0.000 0.893 174 L CB 0.245 42.352 42.059 0.079 0.000 1.138 174 L HN 0.186 nan 8.230 nan 0.000 0.491 175 Q N 3.947 123.935 119.800 0.313 0.000 2.227 175 Q HA 0.305 4.646 4.340 0.001 0.000 0.245 175 Q C -0.503 175.729 176.000 0.386 0.000 0.926 175 Q CA -0.458 55.519 55.803 0.290 0.000 0.895 175 Q CB 1.131 29.973 28.738 0.174 0.000 1.230 175 Q HN 0.637 nan 8.270 nan 0.000 0.450 176 E N 0.575 120.919 120.200 0.240 0.000 2.398 176 E HA 0.231 4.582 4.350 0.001 0.000 0.263 176 E C -0.395 176.343 176.600 0.230 0.000 1.046 176 E CA 0.249 56.782 56.400 0.222 0.000 0.908 176 E CB 0.859 30.557 29.700 -0.004 0.000 0.963 176 E HN 0.322 nan 8.360 nan 0.000 0.431 177 T N -0.177 114.554 114.554 0.295 0.000 2.894 177 T HA 0.256 4.607 4.350 0.001 0.000 0.309 177 T C 0.056 174.934 174.700 0.297 0.000 1.208 177 T CA -0.538 61.711 62.100 0.247 0.000 1.016 177 T CB 1.396 70.408 68.868 0.241 0.000 1.192 177 T HN 0.546 nan 8.240 nan 0.000 0.491 178 T N -0.454 114.229 114.554 0.214 0.000 3.084 178 T HA 0.387 4.738 4.350 0.001 0.000 0.270 178 T C -0.279 174.524 174.700 0.170 0.000 1.008 178 T CA -0.249 61.985 62.100 0.223 0.000 0.900 178 T CB 0.110 69.065 68.868 0.146 0.000 1.084 178 T HN 0.463 nan 8.240 nan 0.000 0.538 179 D N 1.285 121.776 120.400 0.151 0.000 2.591 179 D HA 0.339 4.979 4.640 0.001 0.000 0.222 179 D C -0.624 175.759 176.300 0.138 0.000 1.360 179 D CA -0.483 53.593 54.000 0.127 0.000 0.967 179 D CB 1.496 42.369 40.800 0.122 0.000 1.456 179 D HN 0.622 nan 8.370 nan 0.000 0.588 180 R N 2.142 122.705 120.500 0.104 0.000 2.766 180 R HA 0.642 4.983 4.340 0.001 0.000 0.270 180 R C -0.870 175.435 176.300 0.009 0.000 1.035 180 R CA -0.964 55.204 56.100 0.113 0.000 0.911 180 R CB 0.831 31.197 30.300 0.110 0.000 1.243 180 R HN 0.180 nan 8.270 nan 0.000 0.460 181 I N 1.436 121.969 120.570 -0.062 0.000 2.428 181 I HA 0.222 4.393 4.170 0.001 0.000 0.289 181 I C -0.724 175.284 176.117 -0.182 0.000 1.019 181 I CA -1.001 60.157 61.300 -0.236 0.000 1.351 181 I CB 1.589 39.261 38.000 -0.546 0.000 1.412 181 I HN 0.409 nan 8.210 nan 0.000 0.513 182 L N 7.484 128.605 121.223 -0.170 0.000 2.342 182 L HA 0.710 5.050 4.340 0.001 0.000 0.276 182 L C -0.560 176.294 176.870 -0.027 0.000 0.997 182 L CA -0.079 54.704 54.840 -0.094 0.000 0.838 182 L CB 1.056 43.051 42.059 -0.105 0.000 1.224 182 L HN 0.619 nan 8.230 nan 0.000 0.416 183 A N 3.165 125.939 122.820 -0.078 0.000 2.371 183 A HA 0.888 5.209 4.320 0.001 0.000 0.311 183 A C -0.516 177.024 177.584 -0.073 0.000 1.068 183 A CA -0.305 51.678 52.037 -0.090 0.000 0.744 183 A CB 1.787 20.632 19.000 -0.258 0.000 1.239 183 A HN 0.645 nan 8.150 nan 0.000 0.435 184 T N 0.086 114.568 114.554 -0.120 0.000 2.792 184 T HA 0.498 4.849 4.350 0.001 0.000 0.303 184 T C -2.096 172.486 174.700 -0.197 0.000 1.310 184 T CA -0.553 61.458 62.100 -0.148 0.000 1.007 184 T CB 1.489 70.292 68.868 -0.108 0.000 1.335 184 T HN 0.525 nan 8.240 nan 0.000 0.504 185 D N 2.227 122.526 120.400 -0.168 0.000 2.427 185 D HA 0.366 5.007 4.640 0.001 0.000 0.226 185 D C -0.108 176.113 176.300 -0.131 0.000 1.076 185 D CA -0.131 53.779 54.000 -0.150 0.000 0.849 185 D CB 1.602 42.323 40.800 -0.131 0.000 1.052 185 D HN 0.331 nan 8.370 nan 0.000 0.515 186 V N 2.272 122.095 119.914 -0.152 0.000 2.425 186 V HA 0.044 4.165 4.120 0.001 0.000 0.276 186 V C 0.782 176.854 176.094 -0.037 0.000 1.017 186 V CA 0.442 62.675 62.300 -0.111 0.000 1.062 186 V CB 0.482 32.222 31.823 -0.138 0.000 0.997 186 V HN 0.425 nan 8.190 nan 0.000 0.476 187 S N 4.716 120.408 115.700 -0.013 0.000 2.640 187 S HA 0.805 5.276 4.470 0.001 0.000 0.320 187 S C -0.318 174.313 174.600 0.052 0.000 1.097 187 S CA -0.011 58.202 58.200 0.021 0.000 1.092 187 S CB 0.914 64.118 63.200 0.007 0.000 0.988 187 S HN 1.059 nan 8.310 nan 0.000 0.470 188 A N 4.837 127.720 122.820 0.105 0.000 2.475 188 A HA 0.914 5.235 4.320 0.001 0.000 0.301 188 A C -0.747 176.945 177.584 0.180 0.000 1.059 188 A CA -0.880 51.262 52.037 0.175 0.000 0.710 188 A CB 1.471 20.621 19.000 0.251 0.000 1.288 188 A HN 0.780 nan 8.150 nan 0.000 0.408 189 R N 0.413 121.035 120.500 0.205 0.000 2.533 189 R HA 0.482 4.823 4.340 0.001 0.000 0.288 189 R C -1.904 174.572 176.300 0.293 0.000 1.039 189 R CA -0.275 55.870 56.100 0.075 0.000 0.909 189 R CB 1.774 32.191 30.300 0.196 0.000 1.195 189 R HN 0.837 nan 8.270 nan 0.000 0.438 190 W N 1.705 123.046 121.300 0.069 0.000 2.736 190 W HA 0.603 5.264 4.660 0.001 0.000 0.335 190 W C -0.742 175.691 176.519 -0.144 0.000 1.059 190 W CA -1.266 56.077 57.345 -0.004 0.000 1.226 190 W CB 0.886 30.264 29.460 -0.137 0.000 1.416 190 W HN 0.254 nan 8.180 nan 0.000 0.505 191 R N 2.848 123.423 120.500 0.125 0.000 2.294 191 R HA 0.355 4.696 4.340 0.001 0.000 0.319 191 R C -1.232 175.060 176.300 -0.014 0.000 0.984 191 R CA -0.734 55.324 56.100 -0.069 0.000 0.861 191 R CB 0.656 30.962 30.300 0.009 0.000 1.104 191 R HN 0.654 nan 8.270 nan 0.000 0.451 192 Y N 2.850 123.223 120.300 0.121 0.000 2.319 192 Y HA 0.060 4.610 4.550 0.001 0.000 0.328 192 Y C 1.357 177.304 175.900 0.077 0.000 1.133 192 Y CA -0.435 57.752 58.100 0.145 0.000 1.265 192 Y CB 1.121 39.691 38.460 0.185 0.000 1.218 192 Y HN 0.643 nan 8.280 nan 0.000 0.508 193 N N -0.047 118.808 118.700 0.259 0.000 2.398 193 N HA -0.011 4.729 4.740 0.001 0.000 0.188 193 N C -0.024 175.568 175.510 0.136 0.000 1.122 193 N CA 0.259 53.405 53.050 0.161 0.000 0.866 193 N CB 0.582 39.152 38.487 0.138 0.000 0.970 193 N HN 0.509 nan 8.380 nan 0.000 0.462 194 T N -0.501 114.144 114.554 0.152 0.000 2.942 194 T HA 0.151 4.502 4.350 0.001 0.000 0.327 194 T C 0.425 175.165 174.700 0.067 0.000 1.360 194 T CA -0.757 61.394 62.100 0.086 0.000 1.055 194 T CB 1.709 70.601 68.868 0.039 0.000 1.261 194 T HN -0.028 nan 8.240 nan 0.000 0.485 195 V N 1.260 121.218 119.914 0.073 0.000 3.573 195 V HA 0.417 4.538 4.120 0.001 0.000 0.270 195 V C 0.932 177.017 176.094 -0.015 0.000 1.221 195 V CA 0.877 63.253 62.300 0.127 0.000 1.163 195 V CB -0.634 31.286 31.823 0.163 0.000 0.847 195 V HN 0.875 nan 8.190 nan 0.000 0.468 196 E N 1.309 121.453 120.200 -0.093 0.000 1.972 196 E HA 0.386 4.737 4.350 0.001 0.000 0.292 196 E C -0.983 175.427 176.600 -0.318 0.000 1.193 196 E CA -0.135 56.175 56.400 -0.150 0.000 1.228 196 E CB 0.201 29.853 29.700 -0.080 0.000 1.167 196 E HN 0.565 nan 8.360 nan 0.000 0.479 197 V N 2.339 121.870 119.914 -0.637 0.000 2.876 197 V HA 0.098 4.219 4.120 0.001 0.000 0.312 197 V C -0.158 175.394 176.094 -0.903 0.000 1.085 197 V CA -1.085 60.674 62.300 -0.901 0.000 0.945 197 V CB 2.000 32.916 31.823 -1.511 0.000 1.017 197 V HN 0.373 nan 8.190 nan 0.000 0.428 198 D N 2.518 122.632 120.400 -0.476 0.000 2.558 198 D HA 0.192 4.833 4.640 0.001 0.000 0.221 198 D C 0.883 177.084 176.300 -0.166 0.000 1.143 198 D CA -0.155 53.712 54.000 -0.223 0.000 1.010 198 D CB 0.151 40.902 40.800 -0.081 0.000 1.068 198 D HN 0.354 nan 8.370 nan 0.000 0.511 199 F N 1.162 121.121 119.950 0.015 0.000 2.087 199 F HA -0.239 4.288 4.527 0.001 0.000 0.299 199 F C 2.086 178.003 175.800 0.195 0.000 1.100 199 F CA 1.213 59.270 58.000 0.096 0.000 1.226 199 F CB -0.314 38.737 39.000 0.086 0.000 0.983 199 F HN 0.276 nan 8.300 nan 0.000 0.479 200 D N -0.134 120.457 120.400 0.318 0.000 2.117 200 D HA -0.117 4.524 4.640 0.001 0.000 0.198 200 D C 2.352 178.809 176.300 0.261 0.000 0.982 200 D CA 1.447 55.611 54.000 0.272 0.000 0.828 200 D CB -0.704 40.210 40.800 0.190 0.000 0.967 200 D HN 0.247 nan 8.370 nan 0.000 0.464 201 A N 0.537 123.464 122.820 0.179 0.000 1.877 201 A HA -0.128 4.193 4.320 0.001 0.000 0.216 201 A C 2.514 180.192 177.584 0.157 0.000 1.186 201 A CA 1.250 53.373 52.037 0.143 0.000 0.620 201 A CB -0.750 18.305 19.000 0.090 0.000 0.822 201 A HN 0.144 nan 8.150 nan 0.000 0.443 202 V N -1.334 118.673 119.914 0.155 0.000 2.343 202 V HA -0.274 3.846 4.120 0.001 0.000 0.247 202 V C 2.357 178.493 176.094 0.070 0.000 1.051 202 V CA 2.041 64.373 62.300 0.053 0.000 1.036 202 V CB -1.077 30.791 31.823 0.075 0.000 0.654 202 V HN 0.717 nan 8.190 nan 0.000 0.451 203 Y N 1.583 122.012 120.300 0.217 0.000 2.165 203 Y HA -0.260 4.291 4.550 0.001 0.000 0.286 203 Y C 2.371 178.344 175.900 0.122 0.000 1.155 203 Y CA 1.735 60.013 58.100 0.296 0.000 1.164 203 Y CB -0.472 38.224 38.460 0.393 0.000 0.978 203 Y HN 0.153 nan 8.280 nan 0.000 0.513 204 A N -1.073 121.883 122.820 0.228 0.000 1.930 204 A HA -0.163 4.158 4.320 0.001 0.000 0.217 204 A C 2.472 180.033 177.584 -0.039 0.000 1.175 204 A CA 1.794 53.884 52.037 0.088 0.000 0.627 204 A CB -1.302 17.780 19.000 0.137 0.000 0.815 204 A HN 0.528 nan 8.150 nan 0.000 0.443 205 S N -0.581 115.108 115.700 -0.019 0.000 2.338 205 S HA -0.121 4.350 4.470 0.001 0.000 0.218 205 S C 1.940 176.461 174.600 -0.130 0.000 1.032 205 S CA 1.576 59.771 58.200 -0.009 0.000 0.999 205 S CB -0.620 62.676 63.200 0.160 0.000 0.905 205 S HN 0.285 nan 8.310 nan 0.000 0.439 206 V N 2.976 122.686 119.914 -0.340 0.000 2.250 206 V HA -0.238 3.883 4.120 0.001 0.000 0.250 206 V C 2.770 178.611 176.094 -0.421 0.000 1.060 206 V CA 2.507 64.470 62.300 -0.560 0.000 1.030 206 V CB -0.932 30.187 31.823 -1.173 0.000 0.643 206 V HN 0.552 nan 8.190 nan 0.000 0.445 207 R N 0.184 120.431 120.500 -0.421 0.000 2.094 207 R HA -0.179 4.162 4.340 0.001 0.000 0.239 207 R C 2.358 178.550 176.300 -0.180 0.000 1.137 207 R CA 2.140 58.051 56.100 -0.316 0.000 0.943 207 R CB -0.923 29.151 30.300 -0.376 0.000 0.850 207 R HN 0.534 nan 8.270 nan 0.000 0.433 208 G N 1.044 109.760 108.800 -0.140 0.000 2.440 208 G HA2 -0.240 3.721 3.960 0.001 0.000 0.218 208 G HA3 -0.240 3.721 3.960 0.001 0.000 0.218 208 G C 1.520 176.380 174.900 -0.066 0.000 1.154 208 G CA 0.879 45.932 45.100 -0.077 0.000 0.767 208 G HN 0.268 nan 8.290 nan 0.000 0.552 209 L N -0.112 121.059 121.223 -0.087 0.000 2.046 209 L HA -0.009 4.331 4.340 0.001 0.000 0.208 209 L C 2.943 179.775 176.870 -0.063 0.000 1.077 209 L CA 0.561 55.359 54.840 -0.070 0.000 0.747 209 L CB -0.424 41.585 42.059 -0.084 0.000 0.896 209 L HN 0.195 nan 8.230 nan 0.000 0.432 210 L N -0.924 120.242 121.223 -0.096 0.000 2.017 210 L HA -0.251 4.090 4.340 0.001 0.000 0.208 210 L C 2.561 179.434 176.870 0.006 0.000 1.073 210 L CA 0.928 55.734 54.840 -0.057 0.000 0.745 210 L CB -0.549 41.457 42.059 -0.088 0.000 0.894 210 L HN 0.225 nan 8.230 nan 0.000 0.432 211 L N 0.096 121.309 121.223 -0.016 0.000 2.046 211 L HA -0.212 4.128 4.340 0.001 0.000 0.208 211 L C 2.572 179.497 176.870 0.092 0.000 1.077 211 L CA 1.688 56.547 54.840 0.031 0.000 0.747 211 L CB -0.938 41.114 42.059 -0.011 0.000 0.896 211 L HN 0.224 nan 8.230 nan 0.000 0.432 212 K N -0.472 119.953 120.400 0.040 0.000 2.002 212 K HA -0.177 4.144 4.320 0.001 0.000 0.209 212 K C 2.096 178.723 176.600 0.044 0.000 1.048 212 K CA 1.477 57.785 56.287 0.034 0.000 0.930 212 K CB -0.160 32.344 32.500 0.006 0.000 0.714 212 K HN 0.239 nan 8.250 nan 0.000 0.438 213 A N 0.732 123.576 122.820 0.041 0.000 1.940 213 A HA -0.181 4.139 4.320 0.001 0.000 0.219 213 A C 2.025 179.644 177.584 0.059 0.000 1.176 213 A CA 1.519 53.578 52.037 0.036 0.000 0.631 213 A CB -0.847 18.167 19.000 0.023 0.000 0.814 213 A HN 0.557 nan 8.150 nan 0.000 0.446 214 F N 0.899 120.830 119.950 -0.032 0.000 2.051 214 F HA -0.056 4.471 4.527 0.001 0.000 0.296 214 F C 2.544 178.326 175.800 -0.030 0.000 1.122 214 F CA 1.520 59.500 58.000 -0.033 0.000 1.201 214 F CB -0.564 38.411 39.000 -0.043 0.000 0.978 214 F HN 0.243 nan 8.300 nan 0.000 0.472 215 A N -0.043 122.811 122.820 0.057 0.000 1.877 215 A HA -0.195 4.126 4.320 0.001 0.000 0.216 215 A C 2.069 179.595 177.584 -0.096 0.000 1.186 215 A CA 1.928 53.937 52.037 -0.046 0.000 0.620 215 A CB -0.916 18.133 19.000 0.081 0.000 0.822 215 A HN 0.585 nan 8.150 nan 0.000 0.443 216 E N -0.637 119.538 120.200 -0.042 0.000 2.371 216 E HA 0.014 4.365 4.350 0.001 0.000 0.194 216 E C -0.168 176.417 176.600 -0.025 0.000 1.012 216 E CA 0.342 56.726 56.400 -0.026 0.000 0.860 216 E CB 0.042 29.740 29.700 -0.004 0.000 0.811 216 E HN 0.423 nan 8.360 nan 0.000 0.502 217 T N 0.620 115.139 114.554 -0.058 0.000 2.794 217 T HA 0.049 4.400 4.350 0.001 0.000 0.296 217 T C -0.437 174.239 174.700 -0.040 0.000 0.949 217 T CA -0.246 61.835 62.100 -0.031 0.000 1.101 217 T CB 0.520 69.365 68.868 -0.040 0.000 0.905 217 T HN 0.102 nan 8.240 nan 0.000 0.516 218 H N 2.563 121.599 119.070 -0.057 0.000 3.089 218 H HA 0.328 4.885 4.556 0.001 0.000 0.262 218 H C 0.423 175.725 175.328 -0.042 0.000 1.160 218 H CA 0.038 56.056 56.048 -0.050 0.000 1.482 218 H CB 0.065 29.816 29.762 -0.018 0.000 1.511 218 H HN 0.489 nan 8.280 nan 0.000 0.483 219 S N 4.501 119.997 115.700 -0.340 0.000 2.528 219 S HA 0.125 4.596 4.470 0.001 0.000 0.277 219 S C 1.038 175.509 174.600 -0.215 0.000 1.297 219 S CA -0.595 57.466 58.200 -0.232 0.000 1.052 219 S CB 0.203 63.270 63.200 -0.222 0.000 0.917 219 S HN 0.800 nan 8.310 nan 0.000 0.492 220 L N 3.705 124.877 121.223 -0.085 0.000 2.693 220 L HA 0.522 4.862 4.340 0.001 0.000 0.235 220 L C 0.471 177.371 176.870 0.050 0.000 1.127 220 L CA -0.038 54.765 54.840 -0.062 0.000 0.914 220 L CB 0.143 42.179 42.059 -0.038 0.000 1.193 220 L HN 0.763 nan 8.230 nan 0.000 0.502 221 A N -0.709 122.149 122.820 0.064 0.000 2.592 221 A HA 0.222 4.543 4.320 0.001 0.000 0.300 221 A C -0.036 177.555 177.584 0.012 0.000 0.994 221 A CA -0.632 51.477 52.037 0.120 0.000 0.707 221 A CB 0.324 19.460 19.000 0.225 0.000 1.273 221 A HN -0.039 nan 8.150 nan 0.000 0.413 222 L N 0.325 121.521 121.223 -0.044 0.000 2.127 222 L HA -0.237 4.104 4.340 0.001 0.000 0.211 222 L C 2.479 179.363 176.870 0.024 0.000 1.089 222 L CA 2.194 57.022 54.840 -0.019 0.000 0.757 222 L CB -0.140 41.892 42.059 -0.045 0.000 0.899 222 L HN 1.038 nan 8.230 nan 0.000 0.434 223 Q N -0.807 119.009 119.800 0.028 0.000 2.096 223 Q HA -0.274 4.067 4.340 0.001 0.000 0.204 223 Q C 2.179 178.230 176.000 0.085 0.000 0.982 223 Q CA 1.629 57.465 55.803 0.055 0.000 0.850 223 Q CB -0.204 28.565 28.738 0.052 0.000 0.901 223 Q HN 0.387 nan 8.270 nan 0.000 0.422 224 Q N -0.379 119.462 119.800 0.069 0.000 2.046 224 Q HA -0.105 4.236 4.340 0.001 0.000 0.200 224 Q C 2.021 178.089 176.000 0.114 0.000 0.975 224 Q CA 1.717 57.571 55.803 0.084 0.000 0.836 224 Q CB -0.210 28.555 28.738 0.046 0.000 0.896 224 Q HN 0.410 nan 8.270 nan 0.000 0.428 225 T N 1.578 116.169 114.554 0.061 0.000 2.684 225 T HA -0.206 4.145 4.350 0.001 0.000 0.267 225 T C 1.807 176.563 174.700 0.094 0.000 1.036 225 T CA 1.839 63.967 62.100 0.047 0.000 1.148 225 T CB -0.286 68.585 68.868 0.005 0.000 0.863 225 T HN 0.363 nan 8.240 nan 0.000 0.436 226 M N -0.160 119.503 119.600 0.106 0.000 2.159 226 M HA -0.139 4.341 4.480 0.001 0.000 0.263 226 M C 2.143 178.497 176.300 0.090 0.000 1.063 226 M CA 1.633 56.990 55.300 0.095 0.000 1.110 226 M CB -0.275 32.374 32.600 0.081 0.000 1.374 226 M HN 0.332 nan 8.290 nan 0.000 0.411 227 Y N 1.361 121.672 120.300 0.017 0.000 2.181 227 Y HA -0.236 4.315 4.550 0.001 0.000 0.288 227 Y C 2.138 178.046 175.900 0.013 0.000 1.146 227 Y CA 2.007 60.115 58.100 0.013 0.000 1.164 227 Y CB -0.159 38.309 38.460 0.012 0.000 0.982 227 Y HN 0.302 nan 8.280 nan 0.000 0.515 228 E N -0.018 120.215 120.200 0.055 0.000 2.106 228 E HA -0.203 4.147 4.350 0.001 0.000 0.192 228 E C 2.246 178.805 176.600 -0.069 0.000 0.984 228 E CA 1.546 57.936 56.400 -0.017 0.000 0.806 228 E CB -0.458 29.277 29.700 0.059 0.000 0.750 228 E HN 0.612 nan 8.360 nan 0.000 0.458 229 M N 0.075 119.658 119.600 -0.027 0.000 2.065 229 M HA -0.107 4.373 4.480 0.001 0.000 0.259 229 M C 2.393 178.641 176.300 -0.086 0.000 1.069 229 M CA 1.976 57.259 55.300 -0.028 0.000 1.110 229 M CB -0.623 31.990 32.600 0.020 0.000 1.328 229 M HN 0.153 nan 8.290 nan 0.000 0.405 230 G N -0.442 108.288 108.800 -0.116 0.000 2.402 230 G HA2 -0.207 3.753 3.960 0.001 0.000 0.216 230 G HA3 -0.207 3.753 3.960 0.001 0.000 0.216 230 G C 1.598 176.382 174.900 -0.193 0.000 1.162 230 G CA 0.667 45.682 45.100 -0.142 0.000 0.777 230 G HN 0.372 nan 8.290 nan 0.000 0.539 231 R N 0.482 120.797 120.500 -0.310 0.000 2.096 231 R HA 0.004 4.344 4.340 0.001 0.000 0.235 231 R C 2.838 179.049 176.300 -0.149 0.000 1.127 231 R CA 1.372 57.298 56.100 -0.290 0.000 0.968 231 R CB -0.332 29.719 30.300 -0.414 0.000 0.861 231 R HN 0.293 nan 8.270 nan 0.000 0.440 232 A N 0.075 122.824 122.820 -0.119 0.000 1.972 232 A HA -0.095 4.226 4.320 0.001 0.000 0.219 232 A C 2.190 179.737 177.584 -0.062 0.000 1.169 232 A CA 1.442 53.434 52.037 -0.075 0.000 0.635 232 A CB -0.326 18.639 19.000 -0.060 0.000 0.810 232 A HN 0.230 nan 8.150 nan 0.000 0.446 233 V N 0.350 120.216 119.914 -0.080 0.000 2.379 233 V HA -0.177 3.944 4.120 0.001 0.000 0.245 233 V C 2.374 178.462 176.094 -0.010 0.000 1.044 233 V CA 1.472 63.733 62.300 -0.065 0.000 1.036 233 V CB -0.526 31.190 31.823 -0.178 0.000 0.664 233 V HN 0.501 nan 8.190 nan 0.000 0.453 234 I N 0.126 120.673 120.570 -0.039 0.000 2.315 234 I HA -0.171 4.000 4.170 0.001 0.000 0.248 234 I C 2.451 178.566 176.117 -0.003 0.000 1.117 234 I CA 1.504 62.800 61.300 -0.008 0.000 1.404 234 I CB -1.126 36.857 38.000 -0.028 0.000 1.071 234 I HN 0.464 nan 8.210 nan 0.000 0.419 235 E N 0.222 120.404 120.200 -0.029 0.000 2.107 235 E HA -0.132 4.219 4.350 0.001 0.000 0.191 235 E C 2.034 178.602 176.600 -0.052 0.000 0.982 235 E CA 1.551 57.932 56.400 -0.033 0.000 0.809 235 E CB 0.019 29.694 29.700 -0.041 0.000 0.756 235 E HN 0.418 nan 8.360 nan 0.000 0.459 236 T N -0.482 114.031 114.554 -0.069 0.000 2.978 236 T HA -0.034 4.317 4.350 0.001 0.000 0.262 236 T C 0.038 174.525 174.700 -0.354 0.000 1.063 236 T CA 0.831 62.814 62.100 -0.194 0.000 1.140 236 T CB -0.032 68.710 68.868 -0.210 0.000 0.886 236 T HN 0.125 nan 8.240 nan 0.000 0.470 237 H N 0.480 119.526 119.070 -0.040 0.000 2.718 237 H HA 0.307 4.864 4.556 0.001 0.000 0.295 237 H C -2.024 173.319 175.328 0.024 0.000 1.051 237 H CA -2.077 53.966 56.048 -0.009 0.000 1.260 237 H CB 1.469 31.227 29.762 -0.007 0.000 1.403 237 H HN -0.023 nan 8.280 nan 0.000 0.488 238 P HA -0.195 nan 4.420 nan 0.000 0.219 238 P C 1.223 178.595 177.300 0.119 0.000 1.146 238 P CA 1.002 64.149 63.100 0.078 0.000 0.808 238 P CB 0.460 32.182 31.700 0.037 0.000 0.779 239 E N -0.441 119.857 120.200 0.164 0.000 2.482 239 E HA -0.033 4.318 4.350 0.001 0.000 0.196 239 E C 0.483 177.278 176.600 0.325 0.000 1.047 239 E CA 0.397 56.918 56.400 0.201 0.000 0.869 239 E CB -0.384 29.403 29.700 0.146 0.000 0.836 239 E HN 0.318 nan 8.360 nan 0.000 0.520 240 I N 2.090 122.828 120.570 0.280 0.000 2.339 240 I HA 0.100 4.271 4.170 0.001 0.000 0.290 240 I C 0.379 176.596 176.117 0.167 0.000 0.994 240 I CA -0.521 60.924 61.300 0.242 0.000 1.191 240 I CB 1.488 39.585 38.000 0.162 0.000 1.343 240 I HN -0.268 nan 8.210 nan 0.000 0.458 241 D N 4.372 124.871 120.400 0.165 0.000 2.213 241 D HA -0.003 4.638 4.640 0.001 0.000 0.205 241 D C 0.162 176.543 176.300 0.134 0.000 0.961 241 D CA 1.081 55.165 54.000 0.140 0.000 0.853 241 D CB 0.515 41.404 40.800 0.147 0.000 0.967 241 D HN 0.731 nan 8.370 nan 0.000 0.496 242 E N -0.905 119.393 120.200 0.162 0.000 2.401 242 E HA 0.414 4.765 4.350 0.001 0.000 0.280 242 E C -1.275 175.435 176.600 0.184 0.000 1.039 242 E CA -0.804 55.681 56.400 0.142 0.000 0.814 242 E CB 1.643 31.431 29.700 0.146 0.000 1.275 242 E HN -0.060 nan 8.360 nan 0.000 0.448 243 I N 0.958 121.593 120.570 0.108 0.000 2.499 243 I HA 0.422 4.593 4.170 0.001 0.000 0.288 243 I C -1.474 174.653 176.117 0.016 0.000 1.048 243 I CA -0.686 60.700 61.300 0.144 0.000 1.062 243 I CB 1.335 39.403 38.000 0.113 0.000 1.238 243 I HN 0.480 nan 8.210 nan 0.000 0.426 244 K N 8.071 128.454 120.400 -0.028 0.000 2.164 244 K HA 0.696 5.017 4.320 0.001 0.000 0.258 244 K C -1.168 175.412 176.600 -0.032 0.000 0.951 244 K CA -0.761 55.430 56.287 -0.160 0.000 0.844 244 K CB 2.302 34.513 32.500 -0.482 0.000 1.099 244 K HN 0.577 nan 8.250 nan 0.000 0.435 245 M N 0.816 120.394 119.600 -0.037 0.000 2.446 245 M HA 0.199 4.679 4.480 0.001 0.000 0.294 245 M C -0.946 175.348 176.300 -0.010 0.000 1.158 245 M CA -0.635 54.666 55.300 0.001 0.000 0.899 245 M CB 2.554 35.164 32.600 0.016 0.000 1.687 245 M HN 0.420 nan 8.290 nan 0.000 0.455 246 S N 3.766 119.466 115.700 0.001 0.000 2.718 246 S HA 0.650 5.120 4.470 0.001 0.000 0.294 246 S C -1.356 173.243 174.600 -0.001 0.000 1.157 246 S CA -0.622 57.579 58.200 0.002 0.000 1.121 246 S CB 0.281 63.486 63.200 0.009 0.000 1.015 246 S HN 0.629 nan 8.310 nan 0.000 0.479 247 L N 7.026 128.249 121.223 0.000 0.000 2.294 247 L HA 0.530 4.871 4.340 0.001 0.000 0.283 247 L C -2.239 174.624 176.870 -0.011 0.000 1.015 247 L CA -2.084 52.747 54.840 -0.014 0.000 0.831 247 L CB 1.804 43.861 42.059 -0.003 0.000 1.217 247 L HN 0.416 nan 8.230 nan 0.000 0.420 248 P HA 0.080 nan 4.420 nan 0.000 0.285 248 P C -0.950 176.299 177.300 -0.085 0.000 1.259 248 P CA -0.504 62.583 63.100 -0.023 0.000 0.794 248 P CB 1.294 32.892 31.700 -0.170 0.000 0.940 249 N N 3.186 121.829 118.700 -0.095 0.000 2.521 249 N HA 0.071 4.812 4.740 0.001 0.000 0.236 249 N C -0.440 174.830 175.510 -0.399 0.000 1.067 249 N CA -0.098 52.839 53.050 -0.188 0.000 0.939 249 N CB -0.139 38.257 38.487 -0.150 0.000 1.201 249 N HN 0.167 nan 8.380 nan 0.000 0.511 250 K N 2.977 123.219 120.400 -0.263 0.000 2.220 250 K HA 0.080 4.401 4.320 0.001 0.000 0.283 250 K C -0.408 176.110 176.600 -0.137 0.000 1.098 250 K CA -0.311 55.830 56.287 -0.243 0.000 0.928 250 K CB -0.006 32.424 32.500 -0.117 0.000 1.214 250 K HN 0.576 nan 8.250 nan 0.000 0.442 251 H N 1.903 120.890 119.070 -0.139 0.000 3.107 251 H HA -0.030 4.526 4.556 0.001 0.000 0.301 251 H C -0.437 174.601 175.328 -0.483 0.000 0.981 251 H CA 0.073 55.879 56.048 -0.404 0.000 1.443 251 H CB 0.225 29.579 29.762 -0.680 0.000 1.479 251 H HN 0.404 nan 8.280 nan 0.000 0.564 252 H N 3.376 122.220 119.070 -0.376 0.000 2.718 252 H HA 0.175 4.732 4.556 0.001 0.000 0.295 252 H C -0.850 174.470 175.328 -0.013 0.000 1.051 252 H CA -0.649 55.301 56.048 -0.164 0.000 1.260 252 H CB -0.071 29.570 29.762 -0.203 0.000 1.403 252 H HN 0.455 nan 8.280 nan 0.000 0.488 253 F N 2.481 122.625 119.950 0.323 0.000 2.427 253 F HA 0.103 4.630 4.527 0.001 0.000 0.352 253 F C 0.458 176.435 175.800 0.296 0.000 1.100 253 F CA -0.877 57.310 58.000 0.311 0.000 1.191 253 F CB 0.565 39.720 39.000 0.259 0.000 1.128 253 F HN 0.349 nan 8.300 nan 0.000 0.533 254 L N 5.538 126.950 121.223 0.315 0.000 2.485 254 L HA 0.212 4.552 4.340 0.001 0.000 0.279 254 L C -0.273 176.601 176.870 0.007 0.000 1.124 254 L CA 0.078 54.847 54.840 -0.118 0.000 0.888 254 L CB -0.218 41.784 42.059 -0.096 0.000 1.217 254 L HN 0.348 nan 8.230 nan 0.000 0.464 255 V N 4.376 124.277 119.914 -0.023 0.000 2.694 255 V HA -0.028 4.092 4.120 0.001 0.000 0.306 255 V C 0.395 176.484 176.094 -0.009 0.000 1.054 255 V CA -0.192 62.132 62.300 0.040 0.000 1.161 255 V CB 0.636 32.498 31.823 0.064 0.000 0.916 255 V HN 0.764 nan 8.190 nan 0.000 0.490 256 D N 4.397 124.785 120.400 -0.019 0.000 2.365 256 D HA 0.253 4.893 4.640 0.001 0.000 0.237 256 D C 0.530 176.741 176.300 -0.149 0.000 1.190 256 D CA -0.020 53.934 54.000 -0.077 0.000 0.867 256 D CB 0.728 41.472 40.800 -0.094 0.000 1.050 256 D HN 0.459 nan 8.370 nan 0.000 0.491 257 L N 2.953 124.111 121.223 -0.109 0.000 2.640 257 L HA 0.122 4.463 4.340 0.001 0.000 0.230 257 L C 2.007 178.755 176.870 -0.202 0.000 1.123 257 L CA -0.132 54.649 54.840 -0.100 0.000 0.900 257 L CB -0.009 42.118 42.059 0.114 0.000 1.146 257 L HN 0.386 nan 8.230 nan 0.000 0.484 258 Q N 0.755 120.437 119.800 -0.196 0.000 2.181 258 Q HA -0.169 4.172 4.340 0.001 0.000 0.205 258 Q C -0.545 175.322 176.000 -0.222 0.000 0.980 258 Q CA 1.338 57.052 55.803 -0.149 0.000 0.862 258 Q CB -0.923 27.750 28.738 -0.109 0.000 0.905 258 Q HN 0.439 nan 8.270 nan 0.000 0.429 259 P HA -0.139 nan 4.420 nan 0.000 0.225 259 P C 0.051 177.175 177.300 -0.293 0.000 1.148 259 P CA 1.142 63.975 63.100 -0.444 0.000 0.779 259 P CB -0.019 31.277 31.700 -0.672 0.000 0.780 260 F N -2.470 117.475 119.950 -0.008 0.000 2.639 260 F HA 0.399 4.927 4.527 0.001 0.000 0.302 260 F C 1.478 177.275 175.800 -0.004 0.000 1.097 260 F CA -0.273 57.723 58.000 -0.007 0.000 1.294 260 F CB -0.170 38.825 39.000 -0.008 0.000 1.027 260 F HN -0.114 nan 8.300 nan 0.000 0.550 261 G N 1.420 110.270 108.800 0.084 0.000 2.198 261 G HA2 -0.260 3.700 3.960 0.001 0.000 0.260 261 G HA3 -0.260 3.700 3.960 0.001 0.000 0.260 261 G C -0.295 174.638 174.900 0.056 0.000 1.025 261 G CA -0.061 45.072 45.100 0.055 0.000 0.769 261 G HN 0.469 nan 8.290 nan 0.000 0.507 262 Q N -0.165 119.670 119.800 0.058 0.000 2.451 262 Q HA 0.592 4.933 4.340 0.001 0.000 0.281 262 Q C -0.587 175.427 176.000 0.023 0.000 1.099 262 Q CA -0.869 54.965 55.803 0.052 0.000 0.806 262 Q CB 1.891 30.680 28.738 0.085 0.000 1.419 262 Q HN 0.364 nan 8.270 nan 0.000 0.427 263 D N 0.053 120.464 120.400 0.019 0.000 2.487 263 D HA 0.276 4.917 4.640 0.001 0.000 0.262 263 D C -0.574 175.728 176.300 0.004 0.000 1.130 263 D CA -0.622 53.381 54.000 0.005 0.000 1.038 263 D CB 0.770 41.575 40.800 0.007 0.000 1.142 263 D HN 0.430 nan 8.370 nan 0.000 0.575 264 N N -0.205 118.488 118.700 -0.011 0.000 2.751 264 N HA 0.196 4.937 4.740 0.001 0.000 0.238 264 N C -2.765 172.723 175.510 -0.036 0.000 1.351 264 N CA -1.416 51.614 53.050 -0.033 0.000 0.751 264 N CB 1.193 39.639 38.487 -0.068 0.000 1.342 264 N HN 0.122 nan 8.380 nan 0.000 0.540 265 P HA 0.156 nan 4.420 nan 0.000 0.235 265 P C -0.800 176.525 177.300 0.041 0.000 1.720 265 P CA 0.068 63.181 63.100 0.021 0.000 1.003 265 P CB -0.618 31.102 31.700 0.032 0.000 1.968 266 N N 1.013 119.721 118.700 0.013 0.000 2.738 266 N HA -0.165 4.576 4.740 0.001 0.000 0.249 266 N C 0.461 176.084 175.510 0.189 0.000 1.047 266 N CA 0.917 54.030 53.050 0.105 0.000 0.707 266 N CB -1.266 37.356 38.487 0.225 0.000 0.937 266 N HN 0.545 nan 8.380 nan 0.000 0.545 267 E N -0.944 119.233 120.200 -0.038 0.000 2.406 267 E HA 0.135 4.486 4.350 0.001 0.000 0.204 267 E C -0.036 176.614 176.600 0.084 0.000 0.820 267 E CA 0.196 56.674 56.400 0.130 0.000 1.136 267 E CB 0.758 30.506 29.700 0.080 0.000 1.129 267 E HN 0.075 nan 8.360 nan 0.000 0.530 268 V N 2.803 122.596 119.914 -0.202 0.000 2.350 268 V HA 0.317 4.438 4.120 0.001 0.000 0.276 268 V C -0.817 175.103 176.094 -0.290 0.000 1.028 268 V CA -0.192 62.057 62.300 -0.084 0.000 0.860 268 V CB 0.129 31.941 31.823 -0.020 0.000 0.990 268 V HN 0.053 nan 8.190 nan 0.000 0.453 269 F N 3.351 123.402 119.950 0.167 0.000 2.579 269 F HA 0.542 5.070 4.527 0.001 0.000 0.324 269 F C -0.377 175.570 175.800 0.244 0.000 1.058 269 F CA -1.187 56.939 58.000 0.211 0.000 0.944 269 F CB 1.696 40.828 39.000 0.219 0.000 1.245 269 F HN 0.481 nan 8.300 nan 0.000 0.477 270 Y N 1.230 121.724 120.300 0.324 0.000 2.334 270 Y HA 0.719 5.270 4.550 0.001 0.000 0.336 270 Y C -0.775 175.196 175.900 0.119 0.000 0.960 270 Y CA -1.176 57.049 58.100 0.210 0.000 1.164 270 Y CB 1.081 39.680 38.460 0.232 0.000 1.155 270 Y HN 0.723 nan 8.280 nan 0.000 0.478 271 A N 5.940 128.592 122.820 -0.279 0.000 2.506 271 A HA 0.662 4.983 4.320 0.001 0.000 0.320 271 A C 0.021 177.188 177.584 -0.696 0.000 1.424 271 A CA -0.141 51.497 52.037 -0.664 0.000 1.044 271 A CB -0.791 17.885 19.000 -0.539 0.000 1.140 271 A HN 0.950 nan 8.150 nan 0.000 0.538 272 A N 2.273 124.592 122.820 -0.835 0.000 2.388 272 A HA 0.449 4.770 4.320 0.001 0.000 0.257 272 A C 0.575 178.057 177.584 -0.169 0.000 1.095 272 A CA -0.337 51.378 52.037 -0.538 0.000 0.791 272 A CB 0.237 19.137 19.000 -0.167 0.000 1.029 272 A HN 0.746 nan 8.150 nan 0.000 0.489 273 D N 0.924 121.307 120.400 -0.029 0.000 2.154 273 D HA 0.053 4.694 4.640 0.001 0.000 0.211 273 D C 0.497 176.869 176.300 0.120 0.000 0.977 273 D CA 1.240 55.248 54.000 0.014 0.000 0.869 273 D CB 0.109 40.935 40.800 0.043 0.000 1.022 273 D HN 0.616 nan 8.370 nan 0.000 0.461 274 R N 0.496 121.099 120.500 0.171 0.000 2.771 274 R HA 0.464 4.805 4.340 0.001 0.000 0.274 274 R C -2.148 174.260 176.300 0.180 0.000 0.987 274 R CA -1.278 54.961 56.100 0.231 0.000 0.908 274 R CB 2.158 32.571 30.300 0.188 0.000 1.213 274 R HN 0.068 nan 8.270 nan 0.000 0.468 275 P HA 0.282 nan 4.420 nan 0.000 0.293 275 P C -1.467 175.941 177.300 0.181 0.000 1.304 275 P CA -0.269 62.870 63.100 0.065 0.000 0.767 275 P CB 0.536 32.230 31.700 -0.010 0.000 1.247 276 Y N -4.342 115.976 120.300 0.029 0.000 2.581 276 Y HA 0.627 5.178 4.550 0.001 0.000 0.337 276 Y C -0.073 175.782 175.900 -0.074 0.000 1.108 276 Y CA -1.499 56.527 58.100 -0.124 0.000 1.033 276 Y CB 0.430 38.759 38.460 -0.218 0.000 1.318 276 Y HN 0.545 nan 8.280 nan 0.000 0.459 277 G N 1.429 110.227 108.800 -0.004 0.000 2.483 277 G HA2 0.435 4.396 3.960 0.001 0.000 0.248 277 G HA3 0.435 4.396 3.960 0.001 0.000 0.248 277 G C -1.690 173.248 174.900 0.063 0.000 1.248 277 G CA -0.453 44.658 45.100 0.019 0.000 0.838 277 G HN 0.725 nan 8.290 nan 0.000 0.566 278 L N 2.447 123.684 121.223 0.024 0.000 2.427 278 L HA 0.541 4.882 4.340 0.001 0.000 0.264 278 L C -1.139 175.740 176.870 0.015 0.000 0.989 278 L CA -0.795 54.080 54.840 0.058 0.000 0.865 278 L CB 1.427 43.521 42.059 0.058 0.000 1.209 278 L HN 0.309 nan 8.230 nan 0.000 0.430 279 I N 4.370 124.946 120.570 0.010 0.000 2.328 279 I HA 0.426 4.596 4.170 0.001 0.000 0.287 279 I C -0.136 175.986 176.117 0.008 0.000 1.012 279 I CA -0.055 61.246 61.300 0.002 0.000 1.195 279 I CB 1.311 39.307 38.000 -0.006 0.000 1.350 279 I HN 0.547 nan 8.210 nan 0.000 0.464 280 E N 5.258 125.460 120.200 0.003 0.000 2.288 280 E HA 0.938 5.289 4.350 0.001 0.000 0.268 280 E C -1.032 175.562 176.600 -0.009 0.000 0.885 280 E CA -1.256 55.141 56.400 -0.006 0.000 0.767 280 E CB 2.696 32.388 29.700 -0.014 0.000 1.220 280 E HN 0.578 nan 8.360 nan 0.000 0.427 281 A N 1.235 124.043 122.820 -0.020 0.000 2.586 281 A HA 0.622 4.943 4.320 0.001 0.000 0.291 281 A C -1.208 176.344 177.584 -0.052 0.000 1.062 281 A CA -0.782 51.244 52.037 -0.019 0.000 0.666 281 A CB 1.922 20.941 19.000 0.032 0.000 1.281 281 A HN 0.411 nan 8.150 nan 0.000 0.421 282 T N 1.991 116.510 114.554 -0.058 0.000 2.792 282 T HA 0.584 4.935 4.350 0.001 0.000 0.280 282 T C -0.610 174.075 174.700 -0.025 0.000 0.990 282 T CA -0.251 61.794 62.100 -0.092 0.000 0.960 282 T CB 0.685 69.460 68.868 -0.156 0.000 0.939 282 T HN 0.428 nan 8.240 nan 0.000 0.439 283 I N 4.729 125.282 120.570 -0.028 0.000 2.382 283 I HA 0.350 4.521 4.170 0.001 0.000 0.286 283 I C 0.255 176.365 176.117 -0.010 0.000 1.002 283 I CA -0.749 60.536 61.300 -0.024 0.000 1.135 283 I CB 1.277 39.211 38.000 -0.111 0.000 1.288 283 I HN 0.746 nan 8.210 nan 0.000 0.448 284 Q N 5.295 125.105 119.800 0.016 0.000 2.495 284 Q HA 0.666 5.007 4.340 0.001 0.000 0.283 284 Q C -0.488 175.536 176.000 0.040 0.000 1.097 284 Q CA -1.148 54.678 55.803 0.037 0.000 0.836 284 Q CB 2.222 30.990 28.738 0.050 0.000 1.426 284 Q HN 0.458 nan 8.270 nan 0.000 0.459 285 R N 0.982 121.514 120.500 0.054 0.000 2.340 285 R HA 0.073 4.414 4.340 0.001 0.000 0.300 285 R C -0.405 175.928 176.300 0.055 0.000 1.069 285 R CA -0.155 55.977 56.100 0.052 0.000 0.984 285 R CB 0.833 31.171 30.300 0.063 0.000 1.003 285 R HN 0.748 nan 8.270 nan 0.000 0.459 286 E N 2.687 122.917 120.200 0.049 0.000 2.558 286 E HA -0.040 4.311 4.350 0.001 0.000 0.255 286 E C 0.465 177.095 176.600 0.050 0.000 0.968 286 E CA 1.313 57.742 56.400 0.049 0.000 0.939 286 E CB 0.242 29.968 29.700 0.044 0.000 0.921 286 E HN 0.894 nan 8.360 nan 0.000 0.477 287 G N 3.175 112.005 108.800 0.051 0.000 2.199 287 G HA2 -0.323 3.638 3.960 0.001 0.000 0.254 287 G HA3 -0.323 3.638 3.960 0.001 0.000 0.254 287 G C 0.210 175.147 174.900 0.062 0.000 0.982 287 G CA 0.346 45.477 45.100 0.052 0.000 0.632 287 G HN 0.848 nan 8.290 nan 0.000 0.529 288 S N -0.173 115.570 115.700 0.072 0.000 2.603 288 S HA 0.596 5.067 4.470 0.001 0.000 0.268 288 S C 0.539 175.199 174.600 0.100 0.000 1.317 288 S CA 0.014 58.269 58.200 0.090 0.000 1.012 288 S CB 1.624 64.885 63.200 0.101 0.000 0.926 288 S HN 0.724 nan 8.310 nan 0.000 0.539 289 R N 0.338 120.913 120.500 0.124 0.000 2.585 289 R HA 0.248 4.588 4.340 0.001 0.000 0.275 289 R C 0.703 177.095 176.300 0.153 0.000 1.018 289 R CA 0.586 56.769 56.100 0.138 0.000 1.072 289 R CB 0.044 30.452 30.300 0.179 0.000 0.953 289 R HN 0.883 nan 8.270 nan 0.000 0.419 290 A N 3.288 126.183 122.820 0.125 0.000 2.431 290 A HA 0.061 4.382 4.320 0.001 0.000 0.239 290 A C -0.126 177.534 177.584 0.127 0.000 1.230 290 A CA 0.080 52.181 52.037 0.107 0.000 0.928 290 A CB 0.332 19.369 19.000 0.061 0.000 1.006 290 A HN 0.833 nan 8.150 nan 0.000 0.520 291 D N -1.347 119.151 120.400 0.163 0.000 2.804 291 D HA 0.106 4.747 4.640 0.001 0.000 0.308 291 D C -0.122 176.307 176.300 0.216 0.000 1.371 291 D CA -0.458 53.643 54.000 0.168 0.000 0.823 291 D CB -1.456 39.399 40.800 0.092 0.000 1.126 291 D HN 0.380 nan 8.370 nan 0.000 0.467 292 H N 1.404 120.634 119.070 0.267 0.000 3.034 292 H HA 0.074 4.631 4.556 0.001 0.000 0.324 292 H C -1.376 174.037 175.328 0.142 0.000 1.015 292 H CA -0.387 55.771 56.048 0.183 0.000 1.429 292 H CB 1.205 31.053 29.762 0.143 0.000 1.429 292 H HN -0.135 nan 8.280 nan 0.000 0.585 293 P HA -0.211 nan 4.420 nan 0.000 0.216 293 P C 1.658 178.999 177.300 0.069 0.000 1.150 293 P CA 1.220 64.300 63.100 -0.034 0.000 0.843 293 P CB 0.073 31.687 31.700 -0.143 0.000 0.787 294 I N -1.998 118.682 120.570 0.182 0.000 2.502 294 I HA -0.204 3.967 4.170 0.001 0.000 0.258 294 I C 1.079 177.069 176.117 -0.212 0.000 1.172 294 I CA 1.316 62.565 61.300 -0.084 0.000 1.430 294 I CB -0.217 37.603 38.000 -0.299 0.000 1.086 294 I HN 0.020 nan 8.210 nan 0.000 0.440 295 W N -0.380 120.981 121.300 0.102 0.000 3.292 295 W HA 0.045 4.705 4.660 0.001 0.000 0.263 295 W C 2.167 178.702 176.519 0.027 0.000 1.318 295 W CA -0.210 57.163 57.345 0.047 0.000 1.663 295 W CB 0.058 29.549 29.460 0.052 0.000 1.114 295 W HN 0.004 nan 8.180 nan 0.000 0.706 296 S N -0.768 115.037 115.700 0.176 0.000 2.520 296 S HA 0.155 4.626 4.470 0.001 0.000 0.219 296 S C 0.915 175.547 174.600 0.053 0.000 1.028 296 S CA 0.611 58.877 58.200 0.110 0.000 0.921 296 S CB -0.645 62.603 63.200 0.081 0.000 0.844 296 S HN 0.461 nan 8.310 nan 0.000 0.495 297 N N 0.000 118.712 118.700 0.020 0.000 1.763 297 N HA 0.000 4.741 4.740 0.001 0.000 0.220 297 N CA 0.000 53.038 53.050 -0.019 0.000 0.885 297 N CB 0.000 38.481 38.487 -0.010 0.000 1.341 297 N HN 0.000 nan 8.380 nan 0.000 0.667